REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t9d_1_C DATA FIRST_RESID 89 DATA SEQUENCE FVGLTGGQIF NEMMSRQNVD TVFGYPGGAI LPVYDAIHNS DKFNFVLPKH DATA SEQUENCE EQGAGHMAEG YARASGKPGV VLVTSGPGAT NVVTPMADAF ADGIPMVVFT DATA SEQUENCE GQVPTSAIGT DAFQEADVVG ISRSCTKWNV MVKSVEELPL RINEAFEIAT DATA SEQUENCE SGRPGPVLVD LPKDVTAAIL RNPIPTKXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XNKAADLINL AKKPVLYVGA GILNHADGPR LLKELSDRAQ IPVTTTLQGL DATA SEQUENCE GSFDQEDPKS LDMLGMHGCA TANLAVQNAD LIIAVGARFD DRVTGNISKF DATA SEQUENCE APEARRAAAE GRGGIIHFEV SPKNINKVVQ TQIAVEGDAT TNLGKMMSKI DATA SEQUENCE FPVKERSEWF AQINKWKKEY PYAYMEETPG SKIKPQTVIK KLSKVANDTG DATA SEQUENCE RHVIVTTGVG QHQMWAAQHW TWRNPHTFIT SGGLGTMGYG LPAAIGAQVA DATA SEQUENCE KPESLVIDID GDASFNMTLT ELSSAVQAGT PVKILILNNE EQGMVTQWQS DATA SEQUENCE LFYEHRYSHT HQLNPDFIKL AEAMGLKGLR VKKQEELDAK LKEFVSTKGP DATA SEQUENCE VLLEVEVDKK VPVLPMVAGG SGLDEFINFD PEVERQQTEL RHKRTGGKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 89 F HA 0.000 nan 4.527 nan 0.000 0.279 89 F C 0.000 175.810 175.800 0.016 0.000 0.967 89 F CA 0.000 58.009 58.000 0.015 0.000 1.383 89 F CB 0.000 39.012 39.000 0.020 0.000 1.145 90 V N 1.851 121.872 119.914 0.177 0.000 2.557 90 V HA 0.290 4.410 4.120 0.000 0.000 0.301 90 V C 1.205 177.351 176.094 0.088 0.000 1.026 90 V CA 1.973 64.338 62.300 0.108 0.000 1.137 90 V CB 0.294 32.154 31.823 0.063 0.000 0.917 90 V HN 0.667 nan 8.190 nan 0.000 0.484 91 G N 3.854 112.697 108.800 0.071 0.000 2.213 91 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 91 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 91 G C 0.014 174.944 174.900 0.050 0.000 0.991 91 G CA -0.014 45.117 45.100 0.052 0.000 0.629 91 G HN 0.548 nan 8.290 nan 0.000 0.517 92 L N 1.911 123.172 121.223 0.064 0.000 2.399 92 L HA 0.616 4.956 4.340 0.000 0.000 0.265 92 L C 1.483 178.364 176.870 0.017 0.000 1.089 92 L CA -0.240 54.623 54.840 0.038 0.000 0.802 92 L CB 1.273 43.352 42.059 0.035 0.000 1.180 92 L HN 0.380 nan 8.230 nan 0.000 0.454 93 T N -1.845 112.710 114.554 0.001 0.000 2.847 93 T HA 0.225 4.575 4.350 0.000 0.000 0.279 93 T C 1.272 175.960 174.700 -0.020 0.000 0.984 93 T CA -0.165 61.934 62.100 -0.002 0.000 0.988 93 T CB 1.449 70.316 68.868 -0.002 0.000 1.040 93 T HN 0.698 nan 8.240 nan 0.000 0.528 94 G N 0.203 108.996 108.800 -0.011 0.000 2.440 94 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 94 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 94 G C 1.555 176.448 174.900 -0.013 0.000 1.154 94 G CA 0.645 45.737 45.100 -0.013 0.000 0.767 94 G HN 1.029 nan 8.290 nan 0.000 0.552 95 G N 0.098 108.888 108.800 -0.016 0.000 2.422 95 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 95 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 95 G C 1.803 176.727 174.900 0.039 0.000 1.146 95 G CA 1.017 46.113 45.100 -0.008 0.000 0.769 95 G HN 0.522 nan 8.290 nan 0.000 0.547 96 Q N -0.276 119.521 119.800 -0.005 0.000 2.119 96 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 96 Q C 2.585 178.522 176.000 -0.105 0.000 0.972 96 Q CA 0.754 56.543 55.803 -0.024 0.000 0.847 96 Q CB -0.150 28.573 28.738 -0.024 0.000 0.903 96 Q HN 0.519 nan 8.270 nan 0.000 0.433 97 I N 0.104 120.557 120.570 -0.194 0.000 2.226 97 I HA -0.262 3.908 4.170 0.000 0.000 0.245 97 I C 2.169 178.098 176.117 -0.313 0.000 1.100 97 I CA 0.989 61.996 61.300 -0.488 0.000 1.374 97 I CB -0.286 37.419 38.000 -0.492 0.000 1.057 97 I HN 0.160 nan 8.210 nan 0.000 0.413 98 F N 2.031 121.829 119.950 -0.253 0.000 2.065 98 F HA -0.326 4.202 4.527 0.000 0.000 0.298 98 F C 2.330 178.034 175.800 -0.161 0.000 1.112 98 F CA 2.256 60.122 58.000 -0.223 0.000 1.212 98 F CB -0.662 38.198 39.000 -0.233 0.000 0.975 98 F HN 0.101 nan 8.300 nan 0.000 0.476 99 N N -0.238 118.485 118.700 0.038 0.000 2.036 99 N HA -0.242 4.498 4.740 0.000 0.000 0.195 99 N C 1.789 177.273 175.510 -0.043 0.000 1.037 99 N CA 1.600 54.689 53.050 0.064 0.000 0.855 99 N CB -0.120 38.421 38.487 0.090 0.000 1.033 99 N HN 0.329 nan 8.380 nan 0.000 0.423 100 E N 0.627 120.765 120.200 -0.103 0.000 2.051 100 E HA -0.166 4.184 4.350 0.000 0.000 0.192 100 E C 2.100 178.653 176.600 -0.079 0.000 0.991 100 E CA 0.896 57.261 56.400 -0.059 0.000 0.799 100 E CB -0.349 29.326 29.700 -0.041 0.000 0.748 100 E HN 0.497 nan 8.360 nan 0.000 0.449 101 M N -0.013 119.473 119.600 -0.191 0.000 2.202 101 M HA -0.114 4.366 4.480 0.000 0.000 0.262 101 M C 2.071 178.197 176.300 -0.290 0.000 1.063 101 M CA 1.068 56.256 55.300 -0.187 0.000 1.097 101 M CB -0.753 31.721 32.600 -0.210 0.000 1.382 101 M HN 0.107 nan 8.290 nan 0.000 0.413 102 M N -1.045 118.333 119.600 -0.371 0.000 2.175 102 M HA -0.106 4.374 4.480 0.000 0.000 0.264 102 M C 2.416 178.615 176.300 -0.168 0.000 1.063 102 M CA 1.385 56.468 55.300 -0.362 0.000 1.119 102 M CB -1.634 30.711 32.600 -0.426 0.000 1.377 102 M HN 0.314 nan 8.290 nan 0.000 0.415 103 S N 0.362 116.025 115.700 -0.062 0.000 2.355 103 S HA -0.084 4.386 4.470 0.000 0.000 0.222 103 S C 2.021 176.587 174.600 -0.058 0.000 1.031 103 S CA 0.971 59.161 58.200 -0.017 0.000 0.993 103 S CB -0.020 63.187 63.200 0.010 0.000 0.859 103 S HN 0.453 nan 8.310 nan 0.000 0.453 104 R N 0.209 120.667 120.500 -0.070 0.000 2.193 104 R HA 0.065 4.405 4.340 0.000 0.000 0.229 104 R C 1.694 177.909 176.300 -0.142 0.000 1.110 104 R CA 0.906 56.964 56.100 -0.070 0.000 0.988 104 R CB -0.143 30.142 30.300 -0.024 0.000 0.871 104 R HN 0.429 nan 8.270 nan 0.000 0.458 105 Q N -0.086 119.561 119.800 -0.256 0.000 2.320 105 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 105 Q C 0.236 176.092 176.000 -0.241 0.000 0.910 105 Q CA 0.616 56.177 55.803 -0.404 0.000 0.946 105 Q CB -0.061 28.089 28.738 -0.980 0.000 1.062 105 Q HN 0.540 nan 8.270 nan 0.000 0.503 106 N N -0.447 118.177 118.700 -0.127 0.000 2.740 106 N HA -0.153 4.587 4.740 0.000 0.000 0.248 106 N C -0.150 175.358 175.510 -0.004 0.000 1.062 106 N CA 0.711 53.735 53.050 -0.043 0.000 0.704 106 N CB -2.264 36.209 38.487 -0.023 0.000 0.968 106 N HN 0.052 nan 8.380 nan 0.000 0.547 107 V N 0.347 120.244 119.914 -0.028 0.000 2.406 107 V HA 0.438 4.558 4.120 0.000 0.000 0.272 107 V C 1.073 177.209 176.094 0.069 0.000 1.043 107 V CA 0.429 62.738 62.300 0.015 0.000 0.915 107 V CB 1.467 33.243 31.823 -0.078 0.000 0.988 107 V HN 0.774 nan 8.190 nan 0.000 0.466 108 D N 1.699 122.157 120.400 0.097 0.000 2.398 108 D HA 0.142 4.782 4.640 0.000 0.000 0.210 108 D C 0.224 176.562 176.300 0.063 0.000 1.094 108 D CA -0.019 54.054 54.000 0.122 0.000 0.839 108 D CB 0.573 41.447 40.800 0.124 0.000 0.963 108 D HN 0.494 nan 8.370 nan 0.000 0.506 109 T N -0.317 114.181 114.554 -0.094 0.000 3.105 109 T HA 0.484 4.834 4.350 0.000 0.000 0.321 109 T C -1.271 173.156 174.700 -0.454 0.000 1.135 109 T CA -0.682 61.219 62.100 -0.332 0.000 1.053 109 T CB 2.320 70.818 68.868 -0.617 0.000 1.133 109 T HN -0.144 nan 8.240 nan 0.000 0.463 110 V N 3.413 123.011 119.914 -0.527 0.000 2.531 110 V HA 0.595 4.715 4.120 0.000 0.000 0.301 110 V C -1.234 174.392 176.094 -0.779 0.000 1.034 110 V CA -0.877 61.140 62.300 -0.472 0.000 0.865 110 V CB 1.352 32.939 31.823 -0.393 0.000 0.995 110 V HN 0.832 nan 8.190 nan 0.000 0.424 111 F N 2.982 122.702 119.950 -0.385 0.000 2.415 111 F HA 0.870 5.397 4.527 0.000 0.000 0.348 111 F C 0.837 176.474 175.800 -0.271 0.000 1.119 111 F CA -0.179 57.583 58.000 -0.397 0.000 1.069 111 F CB 1.936 40.814 39.000 -0.204 0.000 1.124 111 F HN 0.664 nan 8.300 nan 0.000 0.472 112 G N 1.745 110.441 108.800 -0.173 0.000 2.548 112 G HA2 0.488 4.448 3.960 0.000 0.000 0.301 112 G HA3 0.488 4.448 3.960 0.000 0.000 0.301 112 G C -2.660 172.563 174.900 0.538 0.000 1.349 112 G CA -0.702 44.565 45.100 0.279 0.000 0.792 112 G HN 0.412 nan 8.290 nan 0.000 0.481 113 Y N 1.191 121.736 120.300 0.407 0.000 2.401 113 Y HA 0.581 5.131 4.550 0.000 0.000 0.330 113 Y C -2.345 173.549 175.900 -0.010 0.000 1.071 113 Y CA -1.530 56.699 58.100 0.215 0.000 1.049 113 Y CB 3.142 41.654 38.460 0.087 0.000 1.239 113 Y HN 0.520 nan 8.280 nan 0.000 0.437 114 P HA 0.526 nan 4.420 nan 0.000 0.274 114 P C -0.654 176.464 177.300 -0.304 0.000 1.246 114 P CA 0.018 62.599 63.100 -0.865 0.000 0.795 114 P CB 1.781 32.792 31.700 -1.148 0.000 1.006 115 G N -1.226 107.406 108.800 -0.281 0.000 2.579 115 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 115 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 115 G C 0.677 175.522 174.900 -0.093 0.000 1.484 115 G CA -0.085 44.947 45.100 -0.114 0.000 0.813 115 G HN 0.497 nan 8.290 nan 0.000 0.515 116 G N 0.621 109.395 108.800 -0.043 0.000 2.631 116 G HA2 -0.005 3.955 3.960 0.000 0.000 0.219 116 G HA3 -0.005 3.955 3.960 0.000 0.000 0.219 116 G C 2.116 177.011 174.900 -0.008 0.000 1.214 116 G CA 2.521 47.618 45.100 -0.005 0.000 0.785 116 G HN 1.707 nan 8.290 nan 0.000 0.596 117 A N -0.161 122.649 122.820 -0.017 0.000 2.024 117 A HA 0.059 4.379 4.320 0.000 0.000 0.220 117 A C 2.205 179.787 177.584 -0.004 0.000 1.164 117 A CA 1.607 53.637 52.037 -0.011 0.000 0.643 117 A CB -0.223 18.759 19.000 -0.030 0.000 0.806 117 A HN 0.509 nan 8.150 nan 0.000 0.451 118 I N -0.779 119.794 120.570 0.004 0.000 3.875 118 I HA 0.188 4.358 4.170 0.000 0.000 0.329 118 I C 1.455 177.628 176.117 0.093 0.000 1.295 118 I CA 0.017 61.346 61.300 0.050 0.000 1.129 118 I CB -0.221 37.851 38.000 0.119 0.000 1.008 118 I HN 0.250 nan 8.210 nan 0.000 0.413 119 L N 1.266 122.505 121.223 0.026 0.000 2.079 119 L HA -0.129 4.211 4.340 0.000 0.000 0.210 119 L C -0.342 176.553 176.870 0.042 0.000 1.081 119 L CA 1.494 56.349 54.840 0.023 0.000 0.752 119 L CB -1.709 40.338 42.059 -0.020 0.000 0.896 119 L HN 0.255 nan 8.230 nan 0.000 0.433 120 P HA -0.136 nan 4.420 nan 0.000 0.218 120 P C 1.810 179.101 177.300 -0.014 0.000 1.148 120 P CA 1.115 64.213 63.100 -0.003 0.000 0.822 120 P CB 0.123 31.815 31.700 -0.013 0.000 0.784 121 V N -2.180 117.710 119.914 -0.040 0.000 2.407 121 V HA -0.201 3.919 4.120 0.000 0.000 0.245 121 V C 2.037 178.067 176.094 -0.106 0.000 1.041 121 V CA 1.514 63.728 62.300 -0.143 0.000 1.040 121 V CB -1.368 30.222 31.823 -0.389 0.000 0.671 121 V HN 0.030 nan 8.190 nan 0.000 0.455 122 Y N 0.741 120.981 120.300 -0.100 0.000 2.352 122 Y HA -0.210 4.340 4.550 0.000 0.000 0.292 122 Y C 2.371 178.231 175.900 -0.067 0.000 1.136 122 Y CA 1.890 59.935 58.100 -0.092 0.000 1.227 122 Y CB -0.301 38.081 38.460 -0.130 0.000 0.991 122 Y HN 0.363 nan 8.280 nan 0.000 0.545 123 D N -0.562 119.876 120.400 0.064 0.000 2.123 123 D HA -0.135 4.505 4.640 0.000 0.000 0.200 123 D C 2.206 178.530 176.300 0.040 0.000 0.976 123 D CA 1.209 55.219 54.000 0.017 0.000 0.831 123 D CB -0.151 40.644 40.800 -0.008 0.000 0.974 123 D HN 0.214 nan 8.370 nan 0.000 0.469 124 A N 0.519 123.355 122.820 0.026 0.000 1.969 124 A HA -0.039 4.281 4.320 0.000 0.000 0.218 124 A C 2.208 179.817 177.584 0.041 0.000 1.169 124 A CA 1.285 53.341 52.037 0.031 0.000 0.635 124 A CB -0.874 18.145 19.000 0.031 0.000 0.810 124 A HN 0.546 nan 8.150 nan 0.000 0.445 125 I N -3.959 116.637 120.570 0.042 0.000 3.861 125 I HA 0.176 4.346 4.170 0.000 0.000 0.329 125 I C 0.704 176.805 176.117 -0.027 0.000 1.321 125 I CA -0.409 60.910 61.300 0.032 0.000 1.126 125 I CB -0.525 37.573 38.000 0.164 0.000 1.018 125 I HN 0.306 nan 8.210 nan 0.000 0.407 126 H N 3.854 122.868 119.070 -0.094 0.000 3.046 126 H HA -0.023 4.533 4.556 0.000 0.000 0.303 126 H C 0.118 175.375 175.328 -0.117 0.000 1.002 126 H CA 0.425 56.413 56.048 -0.100 0.000 1.460 126 H CB 0.469 30.192 29.762 -0.065 0.000 1.493 126 H HN 0.447 nan 8.280 nan 0.000 0.559 127 N N 2.560 121.007 118.700 -0.422 0.000 2.708 127 N HA -0.237 4.503 4.740 0.000 0.000 0.249 127 N C -0.269 175.063 175.510 -0.296 0.000 1.097 127 N CA 1.115 53.927 53.050 -0.398 0.000 0.710 127 N CB -1.162 37.016 38.487 -0.515 0.000 1.032 127 N HN 0.512 nan 8.380 nan 0.000 0.551 128 S N 0.564 116.072 115.700 -0.321 0.000 2.568 128 S HA 0.068 4.538 4.470 0.000 0.000 0.282 128 S C 1.174 175.521 174.600 -0.422 0.000 1.338 128 S CA 0.139 58.090 58.200 -0.415 0.000 1.045 128 S CB 0.669 63.446 63.200 -0.704 0.000 0.873 128 S HN 0.342 nan 8.310 nan 0.000 0.516 129 D N 3.000 123.198 120.400 -0.337 0.000 2.398 129 D HA 0.076 4.716 4.640 0.000 0.000 0.210 129 D C 0.824 176.981 176.300 -0.239 0.000 1.094 129 D CA -0.004 53.850 54.000 -0.243 0.000 0.839 129 D CB 0.028 40.736 40.800 -0.153 0.000 0.963 129 D HN 0.564 nan 8.370 nan 0.000 0.506 130 K N 0.010 120.201 120.400 -0.349 0.000 2.366 130 K HA 0.130 4.450 4.320 0.000 0.000 0.198 130 K C 0.003 176.573 176.600 -0.050 0.000 1.044 130 K CA 0.556 56.733 56.287 -0.183 0.000 0.973 130 K CB 0.054 32.497 32.500 -0.095 0.000 0.767 130 K HN 0.268 nan 8.250 nan 0.000 0.475 131 F N -1.932 117.994 119.950 -0.040 0.000 2.770 131 F HA 0.337 4.864 4.527 0.000 0.000 0.313 131 F C -1.467 174.316 175.800 -0.029 0.000 1.154 131 F CA -1.586 56.390 58.000 -0.040 0.000 0.923 131 F CB 0.576 39.545 39.000 -0.052 0.000 1.301 131 F HN -0.293 nan 8.300 nan 0.000 0.449 132 N N 0.373 119.207 118.700 0.224 0.000 2.508 132 N HA 0.555 5.295 4.740 0.000 0.000 0.285 132 N C -1.934 173.691 175.510 0.192 0.000 1.144 132 N CA -0.602 52.524 53.050 0.127 0.000 0.978 132 N CB 1.578 40.075 38.487 0.018 0.000 1.180 132 N HN 0.547 nan 8.380 nan 0.000 0.484 133 F N 1.796 121.752 119.950 0.009 0.000 2.482 133 F HA 0.454 4.981 4.527 0.000 0.000 0.331 133 F C -0.872 174.865 175.800 -0.105 0.000 1.115 133 F CA -0.695 57.290 58.000 -0.026 0.000 0.955 133 F CB 1.079 40.123 39.000 0.074 0.000 1.136 133 F HN 0.060 nan 8.300 nan 0.000 0.452 134 V N 7.159 126.657 119.914 -0.693 0.000 2.409 134 V HA 0.356 4.476 4.120 0.000 0.000 0.291 134 V C -0.896 175.034 176.094 -0.273 0.000 1.020 134 V CA -0.767 61.308 62.300 -0.376 0.000 0.848 134 V CB 1.407 32.938 31.823 -0.486 0.000 0.990 134 V HN 0.596 nan 8.190 nan 0.000 0.430 135 L N 9.881 131.159 121.223 0.091 0.000 2.265 135 L HA 0.710 5.050 4.340 0.000 0.000 0.289 135 L C -2.084 174.920 176.870 0.224 0.000 1.033 135 L CA -1.252 53.732 54.840 0.240 0.000 0.814 135 L CB 1.490 43.738 42.059 0.315 0.000 1.203 135 L HN 0.434 nan 8.230 nan 0.000 0.423 136 P HA 0.320 nan 4.420 nan 0.000 0.310 136 P C -0.614 176.876 177.300 0.316 0.000 1.309 136 P CA -0.392 62.858 63.100 0.251 0.000 0.769 136 P CB 1.266 33.098 31.700 0.221 0.000 1.327 137 K N -1.868 118.662 120.400 0.218 0.000 2.354 137 K HA 0.120 4.440 4.320 0.000 0.000 0.194 137 K C 0.482 177.109 176.600 0.045 0.000 1.045 137 K CA 0.712 57.113 56.287 0.191 0.000 1.026 137 K CB -0.103 32.476 32.500 0.131 0.000 0.866 137 K HN 0.573 nan 8.250 nan 0.000 0.530 138 H N 0.042 119.059 119.070 -0.088 0.000 2.954 138 H HA 0.167 4.723 4.556 0.000 0.000 0.361 138 H C -0.056 175.187 175.328 -0.140 0.000 1.122 138 H CA -0.087 55.842 56.048 -0.197 0.000 1.217 138 H CB 1.799 31.491 29.762 -0.116 0.000 1.776 138 H HN -0.219 nan 8.280 nan 0.000 0.533 139 E N 2.163 122.305 120.200 -0.097 0.000 2.171 139 E HA -0.219 4.131 4.350 0.000 0.000 0.197 139 E C 1.844 178.514 176.600 0.117 0.000 0.997 139 E CA 1.517 57.933 56.400 0.028 0.000 0.810 139 E CB 0.161 29.819 29.700 -0.071 0.000 0.738 139 E HN 0.622 nan 8.360 nan 0.000 0.467 140 Q N -0.149 119.840 119.800 0.315 0.000 2.170 140 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 140 Q C 2.121 178.055 176.000 -0.110 0.000 0.976 140 Q CA 1.566 57.344 55.803 -0.042 0.000 0.858 140 Q CB -0.293 28.331 28.738 -0.191 0.000 0.907 140 Q HN 0.392 nan 8.270 nan 0.000 0.433 141 G N 0.289 109.108 108.800 0.031 0.000 2.418 141 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 141 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 141 G C 1.456 176.372 174.900 0.026 0.000 1.158 141 G CA 0.850 45.980 45.100 0.051 0.000 0.771 141 G HN 0.490 nan 8.290 nan 0.000 0.545 142 A N 0.922 123.775 122.820 0.055 0.000 1.908 142 A HA 0.112 4.432 4.320 0.000 0.000 0.218 142 A C 2.699 180.233 177.584 -0.084 0.000 1.181 142 A CA 2.215 54.290 52.037 0.064 0.000 0.627 142 A CB -1.115 17.968 19.000 0.137 0.000 0.818 142 A HN 0.537 nan 8.150 nan 0.000 0.445 143 G N -1.333 107.397 108.800 -0.117 0.000 2.433 143 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 143 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 143 G C 1.491 176.280 174.900 -0.185 0.000 1.186 143 G CA 1.117 46.106 45.100 -0.185 0.000 0.779 143 G HN 0.643 nan 8.290 nan 0.000 0.543 144 H N -0.060 118.968 119.070 -0.070 0.000 2.423 144 H HA 0.117 4.673 4.556 0.000 0.000 0.297 144 H C 2.682 177.866 175.328 -0.241 0.000 1.075 144 H CA 0.995 56.995 56.048 -0.080 0.000 1.342 144 H CB -0.270 29.455 29.762 -0.062 0.000 1.395 144 H HN 0.333 nan 8.280 nan 0.000 0.530 145 M N -0.066 119.412 119.600 -0.202 0.000 2.086 145 M HA -0.102 4.379 4.480 0.000 0.000 0.261 145 M C 2.665 178.485 176.300 -0.799 0.000 1.067 145 M CA 1.501 56.545 55.300 -0.425 0.000 1.116 145 M CB -0.166 32.202 32.600 -0.387 0.000 1.348 145 M HN 0.236 nan 8.290 nan 0.000 0.407 146 A N 0.107 122.348 122.820 -0.965 0.000 1.972 146 A HA -0.176 4.144 4.320 0.000 0.000 0.219 146 A C 1.881 179.339 177.584 -0.210 0.000 1.169 146 A CA 1.659 53.241 52.037 -0.758 0.000 0.635 146 A CB -0.645 18.116 19.000 -0.398 0.000 0.810 146 A HN 0.561 nan 8.150 nan 0.000 0.446 147 E N -0.741 119.388 120.200 -0.119 0.000 2.072 147 E HA -0.073 4.277 4.350 0.000 0.000 0.190 147 E C 2.206 178.818 176.600 0.021 0.000 0.982 147 E CA 0.682 57.101 56.400 0.032 0.000 0.803 147 E CB -0.343 29.477 29.700 0.200 0.000 0.755 147 E HN 0.597 nan 8.360 nan 0.000 0.453 148 G N 0.791 109.549 108.800 -0.070 0.000 2.421 148 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 148 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 148 G C 1.425 176.321 174.900 -0.007 0.000 1.171 148 G CA 0.866 45.918 45.100 -0.080 0.000 0.775 148 G HN 0.276 nan 8.290 nan 0.000 0.543 149 Y N 2.075 122.306 120.300 -0.116 0.000 2.128 149 Y HA -0.107 4.443 4.550 0.000 0.000 0.284 149 Y C 2.927 178.832 175.900 0.009 0.000 1.154 149 Y CA 1.847 59.942 58.100 -0.008 0.000 1.149 149 Y CB -0.457 38.035 38.460 0.054 0.000 0.976 149 Y HN 0.251 nan 8.280 nan 0.000 0.505 150 A N 0.611 123.472 122.820 0.069 0.000 1.902 150 A HA -0.216 4.104 4.320 0.000 0.000 0.217 150 A C 2.384 179.920 177.584 -0.080 0.000 1.181 150 A CA 2.711 54.745 52.037 -0.006 0.000 0.623 150 A CB -1.383 17.664 19.000 0.078 0.000 0.818 150 A HN 0.545 nan 8.150 nan 0.000 0.443 151 R N -0.804 119.674 120.500 -0.035 0.000 2.148 151 R HA 0.291 4.631 4.340 0.000 0.000 0.227 151 R C 2.358 178.642 176.300 -0.026 0.000 1.103 151 R CA 1.988 58.083 56.100 -0.009 0.000 0.983 151 R CB -1.433 28.879 30.300 0.021 0.000 0.874 151 R HN 0.869 nan 8.270 nan 0.000 0.451 152 A N 0.563 123.333 122.820 -0.084 0.000 1.984 152 A HA 0.028 4.348 4.320 0.000 0.000 0.214 152 A C 2.466 179.929 177.584 -0.202 0.000 1.173 152 A CA 1.679 53.669 52.037 -0.080 0.000 0.673 152 A CB -0.117 18.854 19.000 -0.048 0.000 0.830 152 A HN 0.719 nan 8.150 nan 0.000 0.453 153 S N -2.400 113.094 115.700 -0.344 0.000 2.470 153 S HA 0.378 4.848 4.470 0.000 0.000 0.222 153 S C 1.590 176.008 174.600 -0.302 0.000 1.024 153 S CA 1.262 59.231 58.200 -0.386 0.000 0.931 153 S CB 0.008 62.792 63.200 -0.693 0.000 0.791 153 S HN 1.827 nan 8.310 nan 0.000 0.513 154 G N 1.106 109.745 108.800 -0.269 0.000 2.199 154 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 154 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 154 G C -0.007 174.831 174.900 -0.102 0.000 0.982 154 G CA 0.350 45.329 45.100 -0.201 0.000 0.632 154 G HN 0.630 nan 8.290 nan 0.000 0.529 155 K N 1.615 121.956 120.400 -0.098 0.000 2.087 155 K HA 0.531 4.851 4.320 0.000 0.000 0.255 155 K C -2.328 174.351 176.600 0.131 0.000 0.988 155 K CA -1.781 54.531 56.287 0.042 0.000 0.915 155 K CB 1.447 34.013 32.500 0.110 0.000 1.043 155 K HN 0.075 nan 8.250 nan 0.000 0.457 156 P HA 0.025 nan 4.420 nan 0.000 0.276 156 P C -0.457 177.000 177.300 0.262 0.000 1.230 156 P CA -0.305 62.904 63.100 0.181 0.000 0.776 156 P CB 0.810 32.607 31.700 0.162 0.000 0.888 157 G N 2.446 111.362 108.800 0.194 0.000 2.355 157 G HA2 0.394 4.354 3.960 0.000 0.000 0.276 157 G HA3 0.394 4.354 3.960 0.000 0.000 0.276 157 G C -0.422 174.543 174.900 0.108 0.000 1.198 157 G CA -0.340 44.877 45.100 0.195 0.000 0.876 157 G HN 0.357 nan 8.290 nan 0.000 0.478 158 V N 3.439 123.448 119.914 0.159 0.000 2.370 158 V HA 0.373 4.493 4.120 0.000 0.000 0.279 158 V C 0.066 176.284 176.094 0.206 0.000 1.029 158 V CA -0.570 61.834 62.300 0.173 0.000 0.870 158 V CB 1.381 33.326 31.823 0.202 0.000 0.984 158 V HN 0.505 nan 8.190 nan 0.000 0.451 159 V N 5.994 126.030 119.914 0.203 0.000 2.628 159 V HA 0.585 4.705 4.120 0.000 0.000 0.306 159 V C -0.620 175.645 176.094 0.286 0.000 1.045 159 V CA -0.703 61.714 62.300 0.195 0.000 0.905 159 V CB 1.946 33.828 31.823 0.099 0.000 0.997 159 V HN 0.661 nan 8.190 nan 0.000 0.436 160 L N 6.451 127.832 121.223 0.264 0.000 2.471 160 L HA 0.766 5.106 4.340 0.000 0.000 0.263 160 L C -0.544 176.530 176.870 0.339 0.000 0.985 160 L CA -0.094 54.919 54.840 0.289 0.000 0.868 160 L CB 1.512 43.699 42.059 0.214 0.000 1.203 160 L HN 0.588 nan 8.230 nan 0.000 0.429 161 V N 0.750 120.816 119.914 0.253 0.000 3.155 161 V HA 0.746 4.866 4.120 0.000 0.000 0.313 161 V C 0.155 176.337 176.094 0.147 0.000 1.162 161 V CA -0.361 62.070 62.300 0.218 0.000 1.048 161 V CB 1.564 33.465 31.823 0.130 0.000 1.092 161 V HN 0.655 nan 8.190 nan 0.000 0.447 162 T N 0.672 115.277 114.554 0.085 0.000 2.833 162 T HA 0.483 4.833 4.350 0.000 0.000 0.292 162 T C 0.654 175.343 174.700 -0.018 0.000 1.031 162 T CA 0.400 62.513 62.100 0.021 0.000 0.937 162 T CB 0.941 69.796 68.868 -0.021 0.000 1.256 162 T HN 1.561 nan 8.240 nan 0.000 0.551 163 S N -0.527 115.140 115.700 -0.054 0.000 2.652 163 S HA 0.598 5.068 4.470 0.000 0.000 0.267 163 S C 1.365 175.896 174.600 -0.116 0.000 1.201 163 S CA -0.028 58.125 58.200 -0.078 0.000 0.996 163 S CB -0.080 63.068 63.200 -0.087 0.000 1.054 163 S HN 1.553 nan 8.310 nan 0.000 0.561 164 G N 1.618 110.346 108.800 -0.122 0.000 2.665 164 G HA2 -0.307 3.653 3.960 0.000 0.000 0.326 164 G HA3 -0.307 3.653 3.960 0.000 0.000 0.326 164 G C -0.924 173.902 174.900 -0.124 0.000 1.231 164 G CA 0.546 45.564 45.100 -0.138 0.000 0.992 164 G HN 0.755 nan 8.290 nan 0.000 0.549 165 P HA -0.052 nan 4.420 nan 0.000 0.220 165 P C 1.916 179.133 177.300 -0.139 0.000 1.148 165 P CA 2.609 65.628 63.100 -0.135 0.000 0.803 165 P CB -0.702 30.907 31.700 -0.150 0.000 0.782 166 G N 0.540 109.264 108.800 -0.126 0.000 2.418 166 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 166 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 166 G C 1.810 176.667 174.900 -0.072 0.000 1.158 166 G CA 0.996 46.035 45.100 -0.102 0.000 0.771 166 G HN 0.379 nan 8.290 nan 0.000 0.545 167 A N 0.807 123.587 122.820 -0.067 0.000 1.898 167 A HA 0.035 4.355 4.320 0.000 0.000 0.214 167 A C 2.643 180.188 177.584 -0.065 0.000 1.183 167 A CA 2.465 54.468 52.037 -0.057 0.000 0.622 167 A CB -1.034 17.929 19.000 -0.061 0.000 0.824 167 A HN 0.492 nan 8.150 nan 0.000 0.444 168 T N -1.850 112.661 114.554 -0.072 0.000 2.881 168 T HA -0.142 4.208 4.350 0.000 0.000 0.270 168 T C 1.408 176.079 174.700 -0.048 0.000 1.068 168 T CA 1.592 63.653 62.100 -0.064 0.000 1.131 168 T CB -0.817 68.011 68.868 -0.065 0.000 0.871 168 T HN 0.585 nan 8.240 nan 0.000 0.479 169 N N 1.065 119.735 118.700 -0.050 0.000 2.573 169 N HA 0.021 4.761 4.740 0.000 0.000 0.187 169 N C 1.376 176.891 175.510 0.008 0.000 1.107 169 N CA 0.819 53.871 53.050 0.004 0.000 0.918 169 N CB 0.019 38.458 38.487 -0.080 0.000 0.966 169 N HN 0.538 nan 8.380 nan 0.000 0.448 170 V N -3.593 116.298 119.914 -0.039 0.000 3.483 170 V HA 0.199 4.319 4.120 0.000 0.000 0.301 170 V C 1.543 177.590 176.094 -0.079 0.000 1.389 170 V CA -0.062 62.198 62.300 -0.066 0.000 1.101 170 V CB 0.092 31.882 31.823 -0.056 0.000 0.971 170 V HN -0.106 nan 8.190 nan 0.000 0.434 171 V N 1.330 121.205 119.914 -0.066 0.000 2.407 171 V HA -0.210 3.910 4.120 0.000 0.000 0.248 171 V C 2.755 178.811 176.094 -0.064 0.000 1.055 171 V CA 2.970 65.228 62.300 -0.070 0.000 1.049 171 V CB -0.949 30.833 31.823 -0.067 0.000 0.662 171 V HN 0.669 nan 8.190 nan 0.000 0.455 172 T N 0.193 114.713 114.554 -0.056 0.000 2.708 172 T HA -0.097 4.253 4.350 0.000 0.000 0.266 172 T C -0.065 174.626 174.700 -0.016 0.000 1.037 172 T CA 1.881 63.966 62.100 -0.025 0.000 1.146 172 T CB -1.089 67.784 68.868 0.008 0.000 0.865 172 T HN 0.429 nan 8.240 nan 0.000 0.435 173 P HA 0.009 nan 4.420 nan 0.000 0.216 173 P C 1.629 178.917 177.300 -0.019 0.000 1.153 173 P CA 1.123 64.147 63.100 -0.127 0.000 0.848 173 P CB -0.138 31.367 31.700 -0.326 0.000 0.787 174 M N -1.186 118.391 119.600 -0.039 0.000 2.117 174 M HA -0.120 4.360 4.480 0.000 0.000 0.262 174 M C 2.177 178.501 176.300 0.039 0.000 1.065 174 M CA 2.033 57.329 55.300 -0.007 0.000 1.114 174 M CB -0.999 31.573 32.600 -0.047 0.000 1.361 174 M HN -0.095 nan 8.290 nan 0.000 0.408 175 A N 0.067 122.888 122.820 0.002 0.000 1.933 175 A HA -0.214 4.106 4.320 0.000 0.000 0.218 175 A C 1.945 179.572 177.584 0.072 0.000 1.175 175 A CA 1.952 54.000 52.037 0.019 0.000 0.628 175 A CB -0.824 18.158 19.000 -0.030 0.000 0.814 175 A HN 0.549 nan 8.150 nan 0.000 0.444 176 D N 0.081 120.507 120.400 0.044 0.000 2.117 176 D HA -0.049 4.591 4.640 0.000 0.000 0.198 176 D C 2.033 178.336 176.300 0.006 0.000 0.982 176 D CA 1.333 55.337 54.000 0.007 0.000 0.828 176 D CB -0.066 40.753 40.800 0.032 0.000 0.967 176 D HN 0.326 nan 8.370 nan 0.000 0.464 177 A N -0.213 122.638 122.820 0.051 0.000 2.014 177 A HA -0.084 4.236 4.320 0.000 0.000 0.218 177 A C 1.962 179.578 177.584 0.053 0.000 1.163 177 A CA 0.454 52.515 52.037 0.040 0.000 0.652 177 A CB -0.865 18.164 19.000 0.048 0.000 0.808 177 A HN 0.352 nan 8.150 nan 0.000 0.449 178 F N 0.607 120.531 119.950 -0.044 0.000 2.259 178 F HA 0.073 4.600 4.527 0.000 0.000 0.298 178 F C 2.405 178.179 175.800 -0.043 0.000 1.088 178 F CA 0.937 58.914 58.000 -0.038 0.000 1.358 178 F CB -0.119 38.859 39.000 -0.037 0.000 1.040 178 F HN 0.241 nan 8.300 nan 0.000 0.505 179 A N -0.675 122.186 122.820 0.069 0.000 1.897 179 A HA -0.098 4.222 4.320 0.000 0.000 0.215 179 A C 1.582 179.106 177.584 -0.101 0.000 1.181 179 A CA 1.690 53.716 52.037 -0.018 0.000 0.620 179 A CB -0.588 18.412 19.000 -0.002 0.000 0.821 179 A HN 0.332 nan 8.150 nan 0.000 0.443 180 D N -0.640 119.698 120.400 -0.104 0.000 2.340 180 D HA 0.269 4.909 4.640 0.000 0.000 0.217 180 D C 0.967 177.200 176.300 -0.112 0.000 1.081 180 D CA 0.839 54.768 54.000 -0.118 0.000 0.842 180 D CB -0.115 40.602 40.800 -0.137 0.000 0.934 180 D HN 0.500 nan 8.370 nan 0.000 0.511 181 G N 1.877 110.593 108.800 -0.139 0.000 2.372 181 G HA2 -0.287 3.673 3.960 0.000 0.000 0.297 181 G HA3 -0.287 3.673 3.960 0.000 0.000 0.297 181 G C 0.119 174.974 174.900 -0.076 0.000 1.005 181 G CA -0.053 44.965 45.100 -0.136 0.000 1.173 181 G HN 0.368 nan 8.290 nan 0.000 0.511 182 I N 1.771 122.311 120.570 -0.050 0.000 2.354 182 I HA 0.299 4.469 4.170 0.000 0.000 0.292 182 I C -1.673 174.440 176.117 -0.007 0.000 0.989 182 I CA -2.676 58.614 61.300 -0.017 0.000 1.188 182 I CB 2.036 40.038 38.000 0.004 0.000 1.342 182 I HN -0.000 nan 8.210 nan 0.000 0.457 183 P HA 0.083 nan 4.420 nan 0.000 0.265 183 P C -0.942 176.360 177.300 0.003 0.000 1.222 183 P CA 0.035 63.136 63.100 0.002 0.000 0.767 183 P CB 0.868 32.579 31.700 0.019 0.000 0.801 184 M N 4.120 123.702 119.600 -0.030 0.000 2.322 184 M HA 0.302 4.782 4.480 0.000 0.000 0.286 184 M C -1.912 174.304 176.300 -0.140 0.000 1.111 184 M CA -0.796 54.473 55.300 -0.052 0.000 0.941 184 M CB 2.312 34.897 32.600 -0.025 0.000 1.671 184 M HN -0.083 nan 8.290 nan 0.000 0.470 185 V N 5.413 125.194 119.914 -0.221 0.000 2.313 185 V HA 0.431 4.551 4.120 0.000 0.000 0.278 185 V C -0.551 175.347 176.094 -0.327 0.000 1.017 185 V CA -0.684 61.373 62.300 -0.405 0.000 0.823 185 V CB 1.345 32.699 31.823 -0.782 0.000 1.010 185 V HN 0.664 nan 8.190 nan 0.000 0.443 186 V N 5.860 125.572 119.914 -0.336 0.000 2.407 186 V HA 0.482 4.602 4.120 0.000 0.000 0.278 186 V C -0.446 175.434 176.094 -0.356 0.000 1.037 186 V CA -0.291 61.881 62.300 -0.213 0.000 0.900 186 V CB 1.226 32.973 31.823 -0.126 0.000 0.983 186 V HN 0.647 nan 8.190 nan 0.000 0.459 187 F N 2.908 122.880 119.950 0.036 0.000 2.426 187 F HA 0.568 5.095 4.527 0.000 0.000 0.348 187 F C 0.596 176.396 175.800 0.001 0.000 1.124 187 F CA -0.506 57.514 58.000 0.033 0.000 1.008 187 F CB 2.083 41.127 39.000 0.073 0.000 1.139 187 F HN 0.499 nan 8.300 nan 0.000 0.452 188 T N 0.282 114.908 114.554 0.120 0.000 2.812 188 T HA 0.678 5.028 4.350 0.000 0.000 0.282 188 T C 0.195 174.921 174.700 0.042 0.000 0.990 188 T CA -0.929 61.207 62.100 0.061 0.000 0.960 188 T CB 1.359 70.226 68.868 -0.001 0.000 0.948 188 T HN 0.776 nan 8.240 nan 0.000 0.438 189 G N 1.496 110.317 108.800 0.035 0.000 2.614 189 G HA2 0.467 4.427 3.960 0.000 0.000 0.239 189 G HA3 0.467 4.427 3.960 0.000 0.000 0.239 189 G C -0.528 174.365 174.900 -0.011 0.000 1.240 189 G CA -0.177 44.929 45.100 0.010 0.000 0.842 189 G HN 0.881 nan 8.290 nan 0.000 0.584 190 Q N -0.888 118.903 119.800 -0.015 0.000 2.501 190 Q HA 0.498 4.838 4.340 0.000 0.000 0.288 190 Q C -0.077 175.911 176.000 -0.020 0.000 1.051 190 Q CA -0.721 55.067 55.803 -0.025 0.000 0.788 190 Q CB 1.937 30.661 28.738 -0.023 0.000 1.469 190 Q HN 0.958 nan 8.270 nan 0.000 0.416 191 V N -0.109 119.792 119.914 -0.022 0.000 3.237 191 V HA 0.564 4.684 4.120 0.000 0.000 0.305 191 V C -2.217 173.878 176.094 0.001 0.000 1.096 191 V CA -1.458 60.839 62.300 -0.005 0.000 1.130 191 V CB -0.257 31.566 31.823 0.001 0.000 1.048 191 V HN 0.788 nan 8.190 nan 0.000 0.484 192 P HA 0.094 nan 4.420 nan 0.000 0.266 192 P C 1.203 178.507 177.300 0.006 0.000 1.195 192 P CA 0.844 63.950 63.100 0.009 0.000 0.768 192 P CB 0.394 32.102 31.700 0.013 0.000 0.838 193 T N -1.018 113.539 114.554 0.005 0.000 2.822 193 T HA -0.219 4.131 4.350 0.000 0.000 0.270 193 T C 1.552 176.254 174.700 0.003 0.000 1.064 193 T CA 1.827 63.929 62.100 0.003 0.000 1.131 193 T CB -1.123 67.749 68.868 0.005 0.000 0.858 193 T HN 0.449 nan 8.240 nan 0.000 0.483 194 S N 0.885 116.588 115.700 0.006 0.000 2.561 194 S HA 0.468 4.939 4.470 0.000 0.000 0.225 194 S C 1.994 176.598 174.600 0.007 0.000 0.977 194 S CA 0.183 58.386 58.200 0.006 0.000 0.926 194 S CB -0.281 62.923 63.200 0.007 0.000 0.769 194 S HN 0.760 nan 8.310 nan 0.000 0.533 195 A N 0.830 123.655 122.820 0.008 0.000 2.229 195 A HA 0.499 4.819 4.320 0.000 0.000 0.211 195 A C 0.721 178.309 177.584 0.006 0.000 1.193 195 A CA -0.433 51.611 52.037 0.012 0.000 0.879 195 A CB -0.192 18.822 19.000 0.022 0.000 0.911 195 A HN 0.518 nan 8.150 nan 0.000 0.492 196 I N 0.822 121.392 120.570 0.000 0.000 2.752 196 I HA 0.214 4.384 4.170 0.000 0.000 0.289 196 I C 1.510 177.623 176.117 -0.007 0.000 1.197 196 I CA 1.512 62.808 61.300 -0.007 0.000 1.432 196 I CB 0.286 38.279 38.000 -0.011 0.000 1.359 196 I HN 0.487 nan 8.210 nan 0.000 0.571 197 G N 3.942 112.736 108.800 -0.010 0.000 2.132 197 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 197 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 197 G C 0.553 175.450 174.900 -0.005 0.000 0.989 197 G CA 0.418 45.512 45.100 -0.010 0.000 0.676 197 G HN 0.803 nan 8.290 nan 0.000 0.522 198 T N -2.456 112.098 114.554 -0.001 0.000 3.132 198 T HA 0.408 4.758 4.350 0.000 0.000 0.274 198 T C 0.500 175.205 174.700 0.008 0.000 1.011 198 T CA 0.844 62.946 62.100 0.004 0.000 0.899 198 T CB 0.264 69.136 68.868 0.008 0.000 1.089 198 T HN 0.530 nan 8.240 nan 0.000 0.543 199 D N 1.220 121.623 120.400 0.005 0.000 2.716 199 D HA -0.117 4.523 4.640 0.000 0.000 0.239 199 D C 0.457 176.774 176.300 0.029 0.000 1.125 199 D CA 0.847 54.852 54.000 0.009 0.000 0.681 199 D CB -1.602 39.204 40.800 0.009 0.000 1.070 199 D HN 0.837 nan 8.370 nan 0.000 0.432 200 A N -0.040 122.798 122.820 0.031 0.000 2.346 200 A HA 0.404 4.724 4.320 0.000 0.000 0.252 200 A C 0.373 178.021 177.584 0.107 0.000 1.089 200 A CA -0.397 51.680 52.037 0.067 0.000 0.797 200 A CB 0.273 19.304 19.000 0.052 0.000 1.047 200 A HN 0.195 nan 8.150 nan 0.000 0.494 201 F N 1.120 121.059 119.950 -0.018 0.000 2.612 201 F HA 0.089 4.616 4.527 0.000 0.000 0.389 201 F C 1.240 177.027 175.800 -0.022 0.000 1.055 201 F CA 1.163 59.151 58.000 -0.020 0.000 1.232 201 F CB -0.462 38.526 39.000 -0.019 0.000 1.044 201 F HN 0.777 nan 8.300 nan 0.000 0.560 202 Q N 2.017 121.504 119.800 -0.522 0.000 2.457 202 Q HA -0.308 4.032 4.340 0.000 0.000 0.283 202 Q C -0.167 175.692 176.000 -0.234 0.000 1.234 202 Q CA 1.190 56.696 55.803 -0.494 0.000 0.877 202 Q CB -1.414 26.876 28.738 -0.747 0.000 1.250 202 Q HN 0.844 nan 8.270 nan 0.000 0.481 203 E N -0.129 119.992 120.200 -0.132 0.000 2.231 203 E HA 0.681 5.031 4.350 0.000 0.000 0.277 203 E C -0.847 175.708 176.600 -0.075 0.000 0.999 203 E CA 0.114 56.465 56.400 -0.082 0.000 0.827 203 E CB 1.175 30.851 29.700 -0.040 0.000 1.101 203 E HN 0.314 nan 8.360 nan 0.000 0.393 204 A N 3.499 126.276 122.820 -0.071 0.000 2.572 204 A HA 0.260 4.580 4.320 0.000 0.000 0.295 204 A C -1.172 176.374 177.584 -0.062 0.000 1.072 204 A CA -0.780 51.217 52.037 -0.067 0.000 0.691 204 A CB 1.697 20.652 19.000 -0.076 0.000 1.291 204 A HN 0.669 nan 8.150 nan 0.000 0.404 205 D N 2.261 122.625 120.400 -0.060 0.000 2.619 205 D HA 0.275 4.915 4.640 0.000 0.000 0.224 205 D C 1.157 177.412 176.300 -0.074 0.000 1.133 205 D CA 0.018 53.980 54.000 -0.062 0.000 1.017 205 D CB 0.075 40.840 40.800 -0.057 0.000 1.077 205 D HN 0.126 nan 8.370 nan 0.000 0.503 206 V N 2.011 121.878 119.914 -0.079 0.000 2.332 206 V HA -0.247 3.873 4.120 0.000 0.000 0.248 206 V C 2.539 178.569 176.094 -0.107 0.000 1.055 206 V CA 1.157 63.404 62.300 -0.089 0.000 1.038 206 V CB -0.325 31.447 31.823 -0.085 0.000 0.651 206 V HN 0.378 nan 8.190 nan 0.000 0.450 207 V N 0.882 120.728 119.914 -0.113 0.000 2.332 207 V HA -0.213 3.907 4.120 0.000 0.000 0.248 207 V C 2.557 178.575 176.094 -0.127 0.000 1.055 207 V CA 2.322 64.538 62.300 -0.139 0.000 1.038 207 V CB -1.292 30.448 31.823 -0.139 0.000 0.651 207 V HN 0.624 nan 8.190 nan 0.000 0.450 208 G N -0.577 108.161 108.800 -0.103 0.000 2.394 208 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 208 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 208 G C 1.573 176.415 174.900 -0.097 0.000 1.165 208 G CA 0.704 45.748 45.100 -0.093 0.000 0.784 208 G HN 0.467 nan 8.290 nan 0.000 0.535 209 I N 1.865 122.379 120.570 -0.095 0.000 2.226 209 I HA -0.183 3.987 4.170 0.000 0.000 0.245 209 I C 2.808 178.854 176.117 -0.117 0.000 1.100 209 I CA 1.649 62.892 61.300 -0.096 0.000 1.374 209 I CB -0.098 37.850 38.000 -0.087 0.000 1.057 209 I HN 0.334 nan 8.210 nan 0.000 0.413 210 S N 0.133 115.756 115.700 -0.129 0.000 2.575 210 S HA 0.013 4.483 4.470 0.000 0.000 0.215 210 S C 1.850 176.339 174.600 -0.186 0.000 0.966 210 S CA -0.241 57.866 58.200 -0.154 0.000 0.911 210 S CB -0.238 62.876 63.200 -0.143 0.000 0.780 210 S HN 0.332 nan 8.310 nan 0.000 0.514 211 R N 2.256 122.656 120.500 -0.167 0.000 2.103 211 R HA -0.140 4.200 4.340 0.000 0.000 0.242 211 R C 2.203 178.372 176.300 -0.218 0.000 1.142 211 R CA 2.073 58.073 56.100 -0.166 0.000 0.960 211 R CB -0.551 29.673 30.300 -0.126 0.000 0.858 211 R HN 0.620 nan 8.270 nan 0.000 0.439 212 S N -0.998 114.550 115.700 -0.253 0.000 2.562 212 S HA -0.051 4.419 4.470 0.000 0.000 0.221 212 S C 1.591 175.763 174.600 -0.712 0.000 0.975 212 S CA 0.291 58.281 58.200 -0.351 0.000 0.918 212 S CB -0.191 62.870 63.200 -0.231 0.000 0.772 212 S HN 0.581 nan 8.310 nan 0.000 0.531 213 C N 1.211 120.123 119.300 -0.648 0.000 2.863 213 C HA 0.630 5.090 4.460 0.000 0.000 0.284 213 C C 0.537 175.190 174.990 -0.563 0.000 1.426 213 C CA -0.318 58.210 59.018 -0.817 0.000 1.782 213 C CB -1.600 25.929 27.740 -0.352 0.000 2.554 213 C HN 0.527 nan 8.230 nan 0.000 0.566 214 T N -3.119 111.161 114.554 -0.457 0.000 2.933 214 T HA 0.431 4.781 4.350 0.000 0.000 0.305 214 T C 0.190 175.029 174.700 0.231 0.000 1.092 214 T CA -0.512 61.597 62.100 0.015 0.000 1.008 214 T CB 1.639 70.479 68.868 -0.047 0.000 1.102 214 T HN 0.206 nan 8.240 nan 0.000 0.469 215 K N 0.153 120.794 120.400 0.402 0.000 2.211 215 K HA 0.106 4.426 4.320 0.000 0.000 0.203 215 K C -0.143 176.662 176.600 0.342 0.000 1.050 215 K CA 0.860 57.368 56.287 0.370 0.000 0.945 215 K CB 0.131 32.765 32.500 0.223 0.000 0.732 215 K HN 0.689 nan 8.250 nan 0.000 0.451 216 W N 0.669 121.993 121.300 0.040 0.000 3.464 216 W HA 0.169 4.829 4.660 0.000 0.000 0.292 216 W C -2.185 174.315 176.519 -0.032 0.000 1.262 216 W CA -0.902 56.444 57.345 0.001 0.000 1.202 216 W CB 0.853 30.314 29.460 0.002 0.000 1.334 216 W HN 0.022 nan 8.180 nan 0.000 0.561 217 N N 2.847 121.091 118.700 -0.761 0.000 2.732 217 N HA 0.785 5.525 4.740 0.000 0.000 0.259 217 N C -2.244 172.594 175.510 -1.120 0.000 1.402 217 N CA -0.717 51.867 53.050 -0.777 0.000 0.829 217 N CB 2.364 40.618 38.487 -0.388 0.000 1.495 217 N HN 0.683 nan 8.380 nan 0.000 0.511 218 V N -0.590 118.865 119.914 -0.765 0.000 3.236 218 V HA 0.536 4.656 4.120 0.000 0.000 0.287 218 V C -1.755 174.173 176.094 -0.276 0.000 1.491 218 V CA -0.879 61.089 62.300 -0.553 0.000 1.037 218 V CB 2.109 33.538 31.823 -0.656 0.000 1.160 218 V HN 0.931 nan 8.190 nan 0.000 0.453 219 M N 4.951 124.453 119.600 -0.163 0.000 2.114 219 M HA 0.566 5.046 4.480 0.000 0.000 0.332 219 M C -1.137 175.146 176.300 -0.027 0.000 1.014 219 M CA -0.639 54.613 55.300 -0.081 0.000 0.956 219 M CB 1.420 33.980 32.600 -0.067 0.000 1.551 219 M HN 0.601 nan 8.290 nan 0.000 0.427 220 V N 5.771 125.693 119.914 0.013 0.000 2.529 220 V HA 0.121 4.241 4.120 0.000 0.000 0.292 220 V C 1.267 177.383 176.094 0.037 0.000 1.028 220 V CA 0.669 63.000 62.300 0.052 0.000 1.074 220 V CB 0.311 32.188 31.823 0.090 0.000 0.958 220 V HN 1.030 nan 8.190 nan 0.000 0.481 221 K N 3.173 123.598 120.400 0.041 0.000 2.314 221 K HA 0.302 4.622 4.320 0.000 0.000 0.198 221 K C 0.857 177.479 176.600 0.036 0.000 1.045 221 K CA 0.982 57.288 56.287 0.032 0.000 0.988 221 K CB 0.194 32.712 32.500 0.030 0.000 0.783 221 K HN 0.960 nan 8.250 nan 0.000 0.484 222 S N -2.623 113.106 115.700 0.048 0.000 2.588 222 S HA 0.365 4.835 4.470 0.000 0.000 0.269 222 S C 0.677 175.311 174.600 0.057 0.000 1.157 222 S CA 0.013 58.241 58.200 0.047 0.000 0.824 222 S CB 1.227 64.454 63.200 0.045 0.000 1.126 222 S HN 0.403 nan 8.310 nan 0.000 0.464 223 V N 1.312 121.257 119.914 0.052 0.000 2.343 223 V HA -0.130 3.990 4.120 0.000 0.000 0.247 223 V C 2.059 178.198 176.094 0.076 0.000 1.051 223 V CA 2.669 65.003 62.300 0.056 0.000 1.036 223 V CB -1.117 30.733 31.823 0.044 0.000 0.654 223 V HN 0.955 nan 8.190 nan 0.000 0.451 224 E N 0.014 120.259 120.200 0.076 0.000 2.267 224 E HA -0.230 4.120 4.350 0.000 0.000 0.197 224 E C 2.091 178.751 176.600 0.101 0.000 0.998 224 E CA 1.446 57.901 56.400 0.091 0.000 0.830 224 E CB -0.154 29.590 29.700 0.074 0.000 0.751 224 E HN 0.804 nan 8.360 nan 0.000 0.491 225 E N -0.098 120.160 120.200 0.096 0.000 2.340 225 E HA -0.066 4.284 4.350 0.000 0.000 0.194 225 E C 1.732 178.413 176.600 0.134 0.000 0.996 225 E CA -0.044 56.422 56.400 0.109 0.000 0.869 225 E CB 0.119 29.876 29.700 0.096 0.000 0.835 225 E HN 0.146 nan 8.360 nan 0.000 0.493 226 L N 1.799 123.097 121.223 0.126 0.000 1.997 226 L HA -0.152 4.188 4.340 0.000 0.000 0.216 226 L C -1.053 175.920 176.870 0.172 0.000 1.074 226 L CA 2.233 57.161 54.840 0.146 0.000 0.763 226 L CB -1.161 40.962 42.059 0.105 0.000 0.890 226 L HN 0.102 nan 8.230 nan 0.000 0.434 227 P HA -0.184 nan 4.420 nan 0.000 0.215 227 P C 1.939 179.353 177.300 0.191 0.000 1.157 227 P CA 1.323 64.540 63.100 0.195 0.000 0.868 227 P CB -0.162 31.711 31.700 0.289 0.000 0.788 228 L N -0.491 120.834 121.223 0.171 0.000 1.989 228 L HA -0.185 4.155 4.340 0.000 0.000 0.211 228 L C 2.239 179.222 176.870 0.190 0.000 1.071 228 L CA 2.071 57.003 54.840 0.153 0.000 0.749 228 L CB -0.941 41.196 42.059 0.131 0.000 0.890 228 L HN -0.200 nan 8.230 nan 0.000 0.431 229 R N 0.057 120.700 120.500 0.237 0.000 2.091 229 R HA -0.102 4.238 4.340 0.000 0.000 0.238 229 R C 2.338 178.861 176.300 0.372 0.000 1.136 229 R CA 2.011 58.311 56.100 0.332 0.000 0.959 229 R CB -1.117 29.371 30.300 0.313 0.000 0.856 229 R HN 0.504 nan 8.270 nan 0.000 0.437 230 I N 1.419 122.211 120.570 0.370 0.000 2.226 230 I HA -0.290 3.880 4.170 0.000 0.000 0.245 230 I C 1.803 178.190 176.117 0.449 0.000 1.100 230 I CA 1.207 62.797 61.300 0.483 0.000 1.374 230 I CB -0.417 37.830 38.000 0.410 0.000 1.057 230 I HN 0.147 nan 8.210 nan 0.000 0.413 231 N N 0.824 119.686 118.700 0.271 0.000 2.166 231 N HA -0.169 4.571 4.740 0.000 0.000 0.186 231 N C 1.711 177.316 175.510 0.159 0.000 1.019 231 N CA 1.268 54.431 53.050 0.189 0.000 0.856 231 N CB -0.203 38.349 38.487 0.107 0.000 0.993 231 N HN 0.492 nan 8.380 nan 0.000 0.426 232 E N 0.913 121.177 120.200 0.106 0.000 2.072 232 E HA -0.052 4.298 4.350 0.000 0.000 0.191 232 E C 2.033 178.573 176.600 -0.099 0.000 0.985 232 E CA 0.932 57.275 56.400 -0.096 0.000 0.801 232 E CB -0.082 29.471 29.700 -0.246 0.000 0.750 232 E HN 0.312 nan 8.360 nan 0.000 0.452 233 A N 1.035 123.953 122.820 0.163 0.000 1.883 233 A HA -0.201 4.119 4.320 0.000 0.000 0.217 233 A C 1.942 179.550 177.584 0.039 0.000 1.186 233 A CA 1.405 53.559 52.037 0.195 0.000 0.624 233 A CB -0.871 18.235 19.000 0.177 0.000 0.822 233 A HN 0.178 nan 8.150 nan 0.000 0.444 234 F N -0.338 119.656 119.950 0.072 0.000 2.186 234 F HA -0.079 4.448 4.527 0.000 0.000 0.299 234 F C 2.382 178.189 175.800 0.011 0.000 1.090 234 F CA 1.651 59.682 58.000 0.052 0.000 1.307 234 F CB -0.298 38.740 39.000 0.064 0.000 1.019 234 F HN 0.364 nan 8.300 nan 0.000 0.489 235 E N 0.725 121.020 120.200 0.158 0.000 2.017 235 E HA -0.218 4.132 4.350 0.000 0.000 0.193 235 E C 2.296 178.890 176.600 -0.010 0.000 0.997 235 E CA 1.662 58.091 56.400 0.049 0.000 0.804 235 E CB -0.254 29.440 29.700 -0.010 0.000 0.757 235 E HN 0.358 nan 8.360 nan 0.000 0.448 236 I N 0.863 121.388 120.570 -0.075 0.000 2.163 236 I HA -0.279 3.891 4.170 0.000 0.000 0.243 236 I C 2.559 178.661 176.117 -0.025 0.000 1.085 236 I CA 1.052 62.296 61.300 -0.092 0.000 1.347 236 I CB -0.390 37.501 38.000 -0.181 0.000 1.044 236 I HN 0.174 nan 8.210 nan 0.000 0.408 237 A N 0.564 123.377 122.820 -0.011 0.000 2.024 237 A HA -0.212 4.108 4.320 0.000 0.000 0.220 237 A C 2.297 179.880 177.584 -0.002 0.000 1.164 237 A CA 2.389 54.417 52.037 -0.014 0.000 0.643 237 A CB -0.931 18.025 19.000 -0.073 0.000 0.806 237 A HN 0.572 nan 8.150 nan 0.000 0.451 238 T N -2.892 111.672 114.554 0.017 0.000 3.022 238 T HA 0.215 4.566 4.350 0.000 0.000 0.250 238 T C 0.971 175.678 174.700 0.010 0.000 1.060 238 T CA 0.547 62.662 62.100 0.025 0.000 1.013 238 T CB -0.423 68.481 68.868 0.059 0.000 0.982 238 T HN 0.498 nan 8.240 nan 0.000 0.508 239 S N 0.432 116.131 115.700 -0.002 0.000 2.681 239 S HA 0.664 5.134 4.470 0.000 0.000 0.270 239 S C 1.383 175.974 174.600 -0.015 0.000 1.209 239 S CA -0.213 57.981 58.200 -0.008 0.000 0.988 239 S CB 0.455 63.643 63.200 -0.020 0.000 1.006 239 S HN 0.974 nan 8.310 nan 0.000 0.558 240 G N 1.352 110.144 108.800 -0.013 0.000 2.672 240 G HA2 -0.347 3.613 3.960 0.000 0.000 0.324 240 G HA3 -0.347 3.613 3.960 0.000 0.000 0.324 240 G C -0.016 174.870 174.900 -0.022 0.000 1.286 240 G CA 0.637 45.726 45.100 -0.019 0.000 1.004 240 G HN 1.013 nan 8.290 nan 0.000 0.548 241 R N 1.851 122.327 120.500 -0.040 0.000 2.210 241 R HA 0.426 4.767 4.340 0.000 0.000 0.338 241 R C -2.222 174.040 176.300 -0.065 0.000 1.062 241 R CA -1.544 54.523 56.100 -0.056 0.000 0.902 241 R CB 0.603 30.851 30.300 -0.087 0.000 1.050 241 R HN 0.238 nan 8.270 nan 0.000 0.461 242 P HA 0.021 nan 4.420 nan 0.000 0.267 242 P C -0.507 176.752 177.300 -0.068 0.000 1.195 242 P CA 0.296 63.372 63.100 -0.039 0.000 0.773 242 P CB 0.696 32.383 31.700 -0.023 0.000 0.837 243 G N 0.928 109.702 108.800 -0.043 0.000 2.451 243 G HA2 0.462 4.422 3.960 0.000 0.000 0.292 243 G HA3 0.462 4.422 3.960 0.000 0.000 0.292 243 G C -3.363 171.550 174.900 0.021 0.000 1.427 243 G CA -0.858 44.218 45.100 -0.039 0.000 0.792 243 G HN 0.284 nan 8.290 nan 0.000 0.498 244 P HA 0.529 nan 4.420 nan 0.000 0.282 244 P C -0.309 177.034 177.300 0.071 0.000 1.249 244 P CA -0.375 62.758 63.100 0.056 0.000 0.806 244 P CB 1.855 33.598 31.700 0.072 0.000 0.984 245 V N 1.184 121.094 119.914 -0.007 0.000 3.007 245 V HA 0.712 4.832 4.120 0.000 0.000 0.311 245 V C -1.019 175.000 176.094 -0.125 0.000 1.120 245 V CA -1.173 61.135 62.300 0.013 0.000 0.980 245 V CB 2.033 33.928 31.823 0.119 0.000 1.033 245 V HN 0.510 nan 8.190 nan 0.000 0.429 246 L N 3.246 124.368 121.223 -0.167 0.000 2.386 246 L HA 0.891 5.231 4.340 0.000 0.000 0.271 246 L C -1.344 175.347 176.870 -0.299 0.000 0.993 246 L CA -0.631 54.062 54.840 -0.245 0.000 0.819 246 L CB 2.143 44.087 42.059 -0.192 0.000 1.294 246 L HN 0.691 nan 8.230 nan 0.000 0.414 247 V N 3.097 122.823 119.914 -0.313 0.000 2.376 247 V HA 0.320 4.440 4.120 0.000 0.000 0.287 247 V C -0.821 175.238 176.094 -0.058 0.000 1.015 247 V CA -0.598 61.586 62.300 -0.194 0.000 0.834 247 V CB 1.428 33.167 31.823 -0.140 0.000 1.001 247 V HN 0.662 nan 8.190 nan 0.000 0.428 248 D N 4.169 124.529 120.400 -0.065 0.000 2.312 248 D HA 0.453 5.093 4.640 0.000 0.000 0.252 248 D C -0.460 175.853 176.300 0.023 0.000 1.150 248 D CA 0.133 54.116 54.000 -0.028 0.000 0.870 248 D CB 1.135 41.896 40.800 -0.066 0.000 1.153 248 D HN 0.433 nan 8.370 nan 0.000 0.457 249 L N 5.970 127.217 121.223 0.039 0.000 2.356 249 L HA 0.369 4.709 4.340 0.000 0.000 0.264 249 L C -2.185 174.691 176.870 0.009 0.000 1.029 249 L CA -1.939 52.923 54.840 0.037 0.000 0.897 249 L CB 1.534 43.614 42.059 0.035 0.000 1.256 249 L HN 0.178 nan 8.230 nan 0.000 0.444 250 P HA -0.051 nan 4.420 nan 0.000 0.265 250 P C 0.534 177.834 177.300 0.001 0.000 1.193 250 P CA -0.026 63.075 63.100 0.002 0.000 0.765 250 P CB 0.749 32.452 31.700 0.005 0.000 0.823 251 K N 3.995 124.394 120.400 -0.001 0.000 2.113 251 K HA -0.215 4.105 4.320 0.000 0.000 0.208 251 K C 1.035 177.636 176.600 0.002 0.000 1.047 251 K CA 2.181 58.467 56.287 -0.000 0.000 0.928 251 K CB -0.507 31.996 32.500 0.005 0.000 0.716 251 K HN 0.546 nan 8.250 nan 0.000 0.446 252 D N -0.089 120.315 120.400 0.006 0.000 2.269 252 D HA -0.093 4.547 4.640 0.000 0.000 0.208 252 D C 1.925 178.231 176.300 0.009 0.000 0.963 252 D CA 0.482 54.486 54.000 0.007 0.000 0.864 252 D CB -0.264 40.542 40.800 0.009 0.000 0.936 252 D HN 0.063 nan 8.370 nan 0.000 0.505 253 V N 1.452 121.372 119.914 0.010 0.000 2.346 253 V HA -0.170 3.950 4.120 0.000 0.000 0.244 253 V C 2.839 178.939 176.094 0.011 0.000 1.037 253 V CA 2.168 64.478 62.300 0.016 0.000 1.029 253 V CB -0.768 31.069 31.823 0.023 0.000 0.663 253 V HN 0.453 nan 8.190 nan 0.000 0.454 254 T N -1.272 113.282 114.554 -0.001 0.000 2.995 254 T HA 0.004 4.354 4.350 0.000 0.000 0.269 254 T C 1.692 176.385 174.700 -0.011 0.000 1.091 254 T CA 1.266 63.357 62.100 -0.015 0.000 1.128 254 T CB -0.173 68.668 68.868 -0.046 0.000 0.891 254 T HN 0.416 nan 8.240 nan 0.000 0.492 255 A N 1.304 124.122 122.820 -0.004 0.000 2.081 255 A HA 0.730 5.050 4.320 0.000 0.000 0.214 255 A C 1.616 179.203 177.584 0.004 0.000 1.158 255 A CA 0.312 52.349 52.037 -0.001 0.000 0.724 255 A CB -0.738 18.262 19.000 -0.000 0.000 0.826 255 A HN 0.759 nan 8.150 nan 0.000 0.463 256 A N -0.127 122.698 122.820 0.008 0.000 2.448 256 A HA 0.509 4.829 4.320 0.000 0.000 0.239 256 A C -0.039 177.554 177.584 0.016 0.000 1.080 256 A CA 0.133 52.178 52.037 0.013 0.000 0.779 256 A CB -0.109 18.902 19.000 0.018 0.000 1.026 256 A HN 0.387 nan 8.150 nan 0.000 0.499 257 I N 1.265 121.847 120.570 0.020 0.000 2.404 257 I HA 0.193 4.363 4.170 0.000 0.000 0.293 257 I C -0.372 175.766 176.117 0.036 0.000 0.992 257 I CA -0.778 60.537 61.300 0.025 0.000 1.149 257 I CB 1.670 39.684 38.000 0.023 0.000 1.315 257 I HN 0.592 nan 8.210 nan 0.000 0.446 258 L N 7.649 128.901 121.223 0.048 0.000 2.433 258 L HA 0.175 4.515 4.340 0.000 0.000 0.275 258 L C 1.132 178.037 176.870 0.059 0.000 1.128 258 L CA 0.611 55.490 54.840 0.065 0.000 0.875 258 L CB -0.043 42.076 42.059 0.101 0.000 1.171 258 L HN 0.519 nan 8.230 nan 0.000 0.463 259 R N 2.488 123.017 120.500 0.049 0.000 2.175 259 R HA 0.272 4.612 4.340 0.000 0.000 0.202 259 R C -0.139 176.185 176.300 0.039 0.000 1.018 259 R CA 0.377 56.500 56.100 0.040 0.000 1.029 259 R CB -0.218 30.101 30.300 0.031 0.000 0.959 259 R HN 0.620 nan 8.270 nan 0.000 0.480 260 N N 1.314 120.040 118.700 0.043 0.000 2.319 260 N HA 0.354 5.094 4.740 0.000 0.000 0.305 260 N C -2.670 172.868 175.510 0.045 0.000 1.103 260 N CA -1.737 51.336 53.050 0.038 0.000 0.815 260 N CB 1.664 40.170 38.487 0.032 0.000 1.288 260 N HN -0.181 nan 8.380 nan 0.000 0.493 261 P HA 0.125 nan 4.420 nan 0.000 0.266 261 P C -0.147 177.173 177.300 0.034 0.000 1.195 261 P CA -0.018 63.098 63.100 0.027 0.000 0.768 261 P CB 0.522 32.226 31.700 0.007 0.000 0.838 262 I N 0.084 120.677 120.570 0.039 0.000 2.664 262 I HA 0.564 4.734 4.170 0.000 0.000 0.308 262 I C -2.141 173.990 176.117 0.024 0.000 0.984 262 I CA -2.975 58.355 61.300 0.049 0.000 1.213 262 I CB 0.188 38.242 38.000 0.090 0.000 1.379 262 I HN 0.142 nan 8.210 nan 0.000 0.501 263 P HA 0.030 nan 4.420 nan 0.000 0.260 263 P C 0.500 177.802 177.300 0.004 0.000 1.172 263 P CA 0.244 63.354 63.100 0.016 0.000 0.760 263 P CB 0.570 32.285 31.700 0.026 0.000 0.773 264 T N 0.983 115.531 114.554 -0.009 0.000 2.595 264 T HA -0.119 4.231 4.350 0.000 0.000 0.264 264 T C 1.247 175.938 174.700 -0.015 0.000 1.058 264 T CA 1.940 64.026 62.100 -0.024 0.000 1.166 264 T CB -0.518 68.335 68.868 -0.025 0.000 0.863 264 T HN 0.627 nan 8.240 nan 0.000 0.415 291 K N 1.028 121.417 120.400 -0.019 0.000 2.160 291 K HA 0.233 4.553 4.320 0.000 0.000 0.206 291 K C 1.876 178.468 176.600 -0.014 0.000 1.047 291 K CA 1.945 58.221 56.287 -0.017 0.000 0.930 291 K CB -1.031 31.456 32.500 -0.021 0.000 0.720 291 K HN 0.371 nan 8.250 nan 0.000 0.450 292 A N 0.004 122.820 122.820 -0.007 0.000 2.044 292 A HA 0.562 4.882 4.320 0.000 0.000 0.213 292 A C 2.690 180.285 177.584 0.018 0.000 1.169 292 A CA 1.165 53.215 52.037 0.022 0.000 0.724 292 A CB -0.266 18.766 19.000 0.054 0.000 0.840 292 A HN 0.756 nan 8.150 nan 0.000 0.463 293 A N 0.605 123.424 122.820 -0.002 0.000 1.933 293 A HA -0.158 4.162 4.320 0.000 0.000 0.218 293 A C 1.595 179.098 177.584 -0.135 0.000 1.175 293 A CA 1.763 53.772 52.037 -0.046 0.000 0.628 293 A CB -0.372 18.604 19.000 -0.041 0.000 0.814 293 A HN 0.472 nan 8.150 nan 0.000 0.444 294 D N -0.350 119.984 120.400 -0.110 0.000 2.249 294 D HA -0.044 4.596 4.640 0.000 0.000 0.205 294 D C 1.761 178.000 176.300 -0.101 0.000 0.962 294 D CA 0.209 54.125 54.000 -0.141 0.000 0.860 294 D CB -0.211 40.549 40.800 -0.067 0.000 0.955 294 D HN 0.277 nan 8.370 nan 0.000 0.505 295 L N 1.236 122.424 121.223 -0.057 0.000 2.141 295 L HA -0.033 4.307 4.340 0.000 0.000 0.209 295 L C 2.038 178.882 176.870 -0.043 0.000 1.094 295 L CA 1.001 55.820 54.840 -0.034 0.000 0.763 295 L CB -0.482 41.572 42.059 -0.007 0.000 0.908 295 L HN -0.019 nan 8.230 nan 0.000 0.437 296 I N -0.347 120.189 120.570 -0.056 0.000 2.406 296 I HA -0.220 3.950 4.170 0.000 0.000 0.249 296 I C 1.723 177.787 176.117 -0.087 0.000 1.122 296 I CA 0.529 61.797 61.300 -0.055 0.000 1.431 296 I CB -0.355 37.621 38.000 -0.041 0.000 1.087 296 I HN 0.250 nan 8.210 nan 0.000 0.424 297 N N 0.968 119.567 118.700 -0.168 0.000 2.573 297 N HA -0.100 4.640 4.740 0.000 0.000 0.187 297 N C 1.478 176.959 175.510 -0.048 0.000 1.107 297 N CA 0.901 53.839 53.050 -0.187 0.000 0.918 297 N CB 0.205 38.355 38.487 -0.562 0.000 0.966 297 N HN 0.277 nan 8.380 nan 0.000 0.448 298 L N -0.104 121.089 121.223 -0.049 0.000 2.693 298 L HA 0.393 4.733 4.340 0.000 0.000 0.235 298 L C 0.365 177.212 176.870 -0.040 0.000 1.127 298 L CA -0.046 54.781 54.840 -0.022 0.000 0.914 298 L CB -0.020 42.026 42.059 -0.021 0.000 1.193 298 L HN -0.147 nan 8.230 nan 0.000 0.502 299 A N -0.385 122.402 122.820 -0.054 0.000 2.388 299 A HA 0.551 4.871 4.320 0.000 0.000 0.257 299 A C 0.958 178.473 177.584 -0.116 0.000 1.095 299 A CA 0.370 52.353 52.037 -0.089 0.000 0.791 299 A CB 0.499 19.448 19.000 -0.084 0.000 1.029 299 A HN 0.304 nan 8.150 nan 0.000 0.489 300 K N 1.167 121.453 120.400 -0.190 0.000 2.399 300 K HA 0.259 4.579 4.320 0.000 0.000 0.196 300 K C 0.573 176.869 176.600 -0.506 0.000 1.117 300 K CA 1.107 57.256 56.287 -0.231 0.000 0.965 300 K CB 0.087 32.484 32.500 -0.171 0.000 0.983 300 K HN 0.693 nan 8.250 nan 0.000 0.531 301 K N 1.811 121.782 120.400 -0.715 0.000 3.146 301 K HA 0.222 4.542 4.320 0.000 0.000 0.168 301 K C -3.010 173.061 176.600 -0.882 0.000 1.075 301 K CA -1.646 53.686 56.287 -1.592 0.000 0.843 301 K CB 2.058 33.606 32.500 -1.588 0.000 1.002 301 K HN 0.223 nan 8.250 nan 0.000 0.597 302 P HA 0.167 nan 4.420 nan 0.000 0.276 302 P C -0.432 177.004 177.300 0.226 0.000 1.244 302 P CA -0.462 62.615 63.100 -0.038 0.000 0.801 302 P CB 1.557 33.252 31.700 -0.009 0.000 1.006 303 V N -0.754 119.258 119.914 0.163 0.000 2.777 303 V HA 0.394 4.514 4.120 0.000 0.000 0.306 303 V C -0.793 175.352 176.094 0.084 0.000 1.112 303 V CA -1.108 61.289 62.300 0.161 0.000 0.917 303 V CB 1.657 33.581 31.823 0.168 0.000 1.018 303 V HN 0.186 nan 8.190 nan 0.000 0.426 304 L N 5.159 126.396 121.223 0.024 0.000 2.295 304 L HA 0.427 4.767 4.340 0.000 0.000 0.288 304 L C -0.511 176.369 176.870 0.017 0.000 1.079 304 L CA -0.174 54.653 54.840 -0.022 0.000 0.830 304 L CB 0.467 42.449 42.059 -0.130 0.000 1.200 304 L HN 0.828 nan 8.230 nan 0.000 0.438 305 Y N 5.449 125.697 120.300 -0.086 0.000 2.714 305 Y HA 0.422 4.972 4.550 0.000 0.000 0.333 305 Y C -0.404 175.415 175.900 -0.135 0.000 1.220 305 Y CA -0.932 57.104 58.100 -0.106 0.000 1.513 305 Y CB 0.073 38.478 38.460 -0.092 0.000 1.435 305 Y HN 0.260 nan 8.280 nan 0.000 0.489 306 V N 4.785 124.541 119.914 -0.262 0.000 2.644 306 V HA 0.771 4.891 4.120 0.000 0.000 0.295 306 V C 0.713 176.574 176.094 -0.388 0.000 1.053 306 V CA 0.052 62.168 62.300 -0.307 0.000 0.987 306 V CB 1.068 32.776 31.823 -0.192 0.000 1.006 306 V HN 0.821 nan 8.190 nan 0.000 0.472 307 G N 1.369 109.965 108.800 -0.340 0.000 3.176 307 G HA2 0.573 4.533 3.960 0.000 0.000 0.272 307 G HA3 0.573 4.533 3.960 0.000 0.000 0.272 307 G C 0.713 175.512 174.900 -0.169 0.000 1.349 307 G CA -0.026 44.898 45.100 -0.294 0.000 0.953 307 G HN 0.871 nan 8.290 nan 0.000 0.559 308 A N -0.831 121.905 122.820 -0.140 0.000 2.125 308 A HA 0.150 4.470 4.320 0.000 0.000 0.219 308 A C 2.421 179.969 177.584 -0.060 0.000 1.156 308 A CA 2.251 54.232 52.037 -0.093 0.000 0.671 308 A CB -0.859 18.088 19.000 -0.088 0.000 0.794 308 A HN 1.217 nan 8.150 nan 0.000 0.459 309 G N 0.069 108.831 108.800 -0.064 0.000 2.432 309 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 309 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 309 G C 1.360 176.261 174.900 0.001 0.000 1.135 309 G CA 1.137 46.224 45.100 -0.023 0.000 0.767 309 G HN 0.494 nan 8.290 nan 0.000 0.550 310 I N 0.482 121.038 120.570 -0.024 0.000 2.756 310 I HA 0.056 4.226 4.170 0.000 0.000 0.262 310 I C 2.057 178.193 176.117 0.032 0.000 1.225 310 I CA 0.594 61.891 61.300 -0.006 0.000 1.472 310 I CB 0.038 38.014 38.000 -0.040 0.000 1.094 310 I HN 0.095 nan 8.210 nan 0.000 0.454 311 L N -0.356 120.878 121.223 0.019 0.000 2.591 311 L HA 0.088 4.428 4.340 0.000 0.000 0.228 311 L C 1.222 178.210 176.870 0.196 0.000 1.133 311 L CA 0.338 55.209 54.840 0.052 0.000 0.880 311 L CB -0.701 41.320 42.059 -0.063 0.000 1.033 311 L HN 0.231 nan 8.230 nan 0.000 0.450 312 N N -1.162 117.619 118.700 0.136 0.000 2.322 312 N HA -0.008 4.732 4.740 0.000 0.000 0.194 312 N C -0.013 175.586 175.510 0.149 0.000 1.126 312 N CA -0.036 53.088 53.050 0.123 0.000 0.845 312 N CB 0.371 38.904 38.487 0.076 0.000 0.976 312 N HN 0.193 nan 8.380 nan 0.000 0.475 313 H N -0.418 118.699 119.070 0.079 0.000 2.865 313 H HA 0.295 4.851 4.556 0.000 0.000 0.362 313 H C 0.222 175.602 175.328 0.086 0.000 1.114 313 H CA -0.428 55.660 56.048 0.065 0.000 1.208 313 H CB 1.783 31.576 29.762 0.051 0.000 1.727 313 H HN -0.015 nan 8.280 nan 0.000 0.534 314 A N 3.399 126.235 122.820 0.027 0.000 1.884 314 A HA -0.194 4.126 4.320 0.000 0.000 0.219 314 A C 1.308 179.061 177.584 0.283 0.000 1.197 314 A CA 1.982 54.099 52.037 0.134 0.000 0.637 314 A CB -0.239 18.758 19.000 -0.005 0.000 0.827 314 A HN 0.776 nan 8.150 nan 0.000 0.450 315 D N -0.308 120.391 120.400 0.499 0.000 2.323 315 D HA 0.121 4.761 4.640 0.000 0.000 0.239 315 D C 1.644 178.019 176.300 0.126 0.000 1.129 315 D CA 0.760 54.909 54.000 0.249 0.000 0.865 315 D CB -0.303 40.608 40.800 0.185 0.000 0.913 315 D HN 0.469 nan 8.370 nan 0.000 0.517 316 G N 2.516 111.423 108.800 0.179 0.000 2.552 316 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 316 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 316 G C -0.664 174.267 174.900 0.051 0.000 1.240 316 G CA 0.437 45.583 45.100 0.075 0.000 0.796 316 G HN 0.256 nan 8.290 nan 0.000 0.568 317 P HA -0.094 nan 4.420 nan 0.000 0.216 317 P C 1.927 179.273 177.300 0.078 0.000 1.153 317 P CA 1.261 64.406 63.100 0.074 0.000 0.858 317 P CB -0.078 31.662 31.700 0.067 0.000 0.789 318 R N 0.056 120.598 120.500 0.070 0.000 2.113 318 R HA -0.154 4.186 4.340 0.000 0.000 0.231 318 R C 2.226 178.557 176.300 0.052 0.000 1.129 318 R CA 1.842 57.979 56.100 0.062 0.000 0.915 318 R CB -1.210 29.128 30.300 0.063 0.000 0.837 318 R HN 0.121 nan 8.270 nan 0.000 0.430 319 L N 1.065 122.305 121.223 0.030 0.000 2.187 319 L HA -0.217 4.123 4.340 0.000 0.000 0.213 319 L C 2.547 179.423 176.870 0.010 0.000 1.100 319 L CA 0.526 55.372 54.840 0.009 0.000 0.765 319 L CB -0.468 41.575 42.059 -0.027 0.000 0.904 319 L HN 0.351 nan 8.230 nan 0.000 0.437 320 L N 0.345 121.581 121.223 0.022 0.000 2.027 320 L HA -0.219 4.121 4.340 0.000 0.000 0.206 320 L C 2.554 179.485 176.870 0.102 0.000 1.074 320 L CA 1.875 56.733 54.840 0.029 0.000 0.745 320 L CB -0.609 41.480 42.059 0.050 0.000 0.898 320 L HN 0.117 nan 8.230 nan 0.000 0.433 321 K N -0.515 119.982 120.400 0.161 0.000 2.097 321 K HA -0.194 4.126 4.320 0.000 0.000 0.206 321 K C 1.916 178.603 176.600 0.146 0.000 1.049 321 K CA 1.706 58.125 56.287 0.220 0.000 0.933 321 K CB -0.121 32.464 32.500 0.143 0.000 0.717 321 K HN 0.500 nan 8.250 nan 0.000 0.442 322 E N 0.474 120.729 120.200 0.091 0.000 2.118 322 E HA -0.213 4.137 4.350 0.000 0.000 0.195 322 E C 1.929 178.568 176.600 0.065 0.000 0.992 322 E CA 1.022 57.464 56.400 0.069 0.000 0.804 322 E CB -0.066 29.663 29.700 0.049 0.000 0.741 322 E HN 0.211 nan 8.360 nan 0.000 0.458 323 L N 0.364 121.617 121.223 0.050 0.000 2.156 323 L HA -0.051 4.289 4.340 0.000 0.000 0.208 323 L C 2.248 179.150 176.870 0.054 0.000 1.095 323 L CA 1.479 56.337 54.840 0.030 0.000 0.770 323 L CB -0.262 41.784 42.059 -0.020 0.000 0.914 323 L HN -0.071 nan 8.230 nan 0.000 0.439 324 S N -1.070 114.682 115.700 0.087 0.000 2.428 324 S HA -0.123 4.347 4.470 0.000 0.000 0.230 324 S C 1.569 176.260 174.600 0.151 0.000 1.014 324 S CA 1.097 59.369 58.200 0.121 0.000 0.957 324 S CB -0.333 62.972 63.200 0.175 0.000 0.784 324 S HN 0.554 nan 8.310 nan 0.000 0.499 325 D N 1.354 121.833 120.400 0.132 0.000 2.091 325 D HA -0.009 4.631 4.640 0.000 0.000 0.199 325 D C 2.302 178.657 176.300 0.092 0.000 0.980 325 D CA 0.965 55.032 54.000 0.112 0.000 0.831 325 D CB -0.310 40.544 40.800 0.091 0.000 0.987 325 D HN 0.399 nan 8.370 nan 0.000 0.460 326 R N 0.951 121.500 120.500 0.082 0.000 2.082 326 R HA -0.001 4.339 4.340 0.000 0.000 0.228 326 R C 2.291 178.643 176.300 0.088 0.000 1.140 326 R CA 1.403 57.550 56.100 0.078 0.000 0.920 326 R CB -0.549 29.796 30.300 0.074 0.000 0.828 326 R HN 0.085 nan 8.270 nan 0.000 0.430 327 A N 0.855 123.726 122.820 0.085 0.000 2.172 327 A HA -0.110 4.210 4.320 0.000 0.000 0.216 327 A C 0.291 177.951 177.584 0.127 0.000 1.154 327 A CA 0.464 52.554 52.037 0.090 0.000 0.701 327 A CB -0.059 18.977 19.000 0.060 0.000 0.789 327 A HN 0.346 nan 8.150 nan 0.000 0.465 328 Q N -1.240 118.647 119.800 0.145 0.000 2.454 328 Q HA -0.173 4.167 4.340 0.000 0.000 0.341 328 Q C -0.837 175.367 176.000 0.339 0.000 1.437 328 Q CA 0.987 56.920 55.803 0.217 0.000 0.935 328 Q CB -1.740 27.088 28.738 0.150 0.000 1.164 328 Q HN 0.758 nan 8.270 nan 0.000 0.373 329 I N 1.790 122.513 120.570 0.256 0.000 2.378 329 I HA 0.342 4.512 4.170 0.000 0.000 0.291 329 I C -1.764 174.442 176.117 0.148 0.000 0.992 329 I CA -2.208 59.231 61.300 0.232 0.000 1.154 329 I CB 1.813 39.887 38.000 0.124 0.000 1.315 329 I HN -0.055 nan 8.210 nan 0.000 0.448 330 P HA 0.060 nan 4.420 nan 0.000 0.268 330 P C -0.701 176.507 177.300 -0.154 0.000 1.205 330 P CA -0.012 63.037 63.100 -0.084 0.000 0.771 330 P CB 1.234 32.780 31.700 -0.256 0.000 0.858 331 V N 3.042 122.748 119.914 -0.347 0.000 2.417 331 V HA 0.470 4.590 4.120 0.000 0.000 0.291 331 V C 0.640 176.527 176.094 -0.345 0.000 1.024 331 V CA -0.153 61.810 62.300 -0.562 0.000 0.861 331 V CB 1.496 32.401 31.823 -1.530 0.000 0.985 331 V HN 0.666 nan 8.190 nan 0.000 0.436 332 T N 3.278 117.722 114.554 -0.183 0.000 2.886 332 T HA 0.709 5.059 4.350 0.000 0.000 0.292 332 T C -0.283 174.402 174.700 -0.025 0.000 1.012 332 T CA -0.119 61.948 62.100 -0.054 0.000 0.982 332 T CB 1.505 70.376 68.868 0.004 0.000 1.018 332 T HN 0.985 nan 8.240 nan 0.000 0.451 333 T N 0.921 115.475 114.554 -0.001 0.000 2.926 333 T HA 0.766 5.116 4.350 0.000 0.000 0.289 333 T C 0.631 175.327 174.700 -0.007 0.000 1.054 333 T CA -0.531 61.549 62.100 -0.034 0.000 1.015 333 T CB 1.273 70.122 68.868 -0.032 0.000 1.167 333 T HN 0.772 nan 8.240 nan 0.000 0.526 334 T N -0.426 114.090 114.554 -0.063 0.000 2.814 334 T HA 0.360 4.710 4.350 0.000 0.000 0.284 334 T C 1.319 176.000 174.700 -0.031 0.000 0.998 334 T CA -0.650 61.430 62.100 -0.033 0.000 0.935 334 T CB 0.301 69.115 68.868 -0.090 0.000 1.167 334 T HN 0.505 nan 8.240 nan 0.000 0.545 335 L N 0.348 121.565 121.223 -0.010 0.000 2.083 335 L HA -0.029 4.311 4.340 0.000 0.000 0.209 335 L C 2.445 179.336 176.870 0.036 0.000 1.083 335 L CA 1.715 56.576 54.840 0.035 0.000 0.752 335 L CB -0.918 41.165 42.059 0.040 0.000 0.899 335 L HN 0.580 nan 8.230 nan 0.000 0.433 336 Q N -0.861 118.910 119.800 -0.048 0.000 2.425 336 Q HA 0.140 4.481 4.340 0.000 0.000 0.204 336 Q C 1.868 177.815 176.000 -0.088 0.000 0.933 336 Q CA 0.889 56.641 55.803 -0.085 0.000 0.939 336 Q CB 0.060 28.730 28.738 -0.113 0.000 1.044 336 Q HN 0.617 nan 8.270 nan 0.000 0.513 337 G N 0.012 108.757 108.800 -0.091 0.000 2.744 337 G HA2 0.110 4.070 3.960 0.000 0.000 0.211 337 G HA3 0.110 4.070 3.960 0.000 0.000 0.211 337 G C 0.680 175.526 174.900 -0.090 0.000 1.146 337 G CA -0.320 44.721 45.100 -0.099 0.000 0.787 337 G HN 0.163 nan 8.290 nan 0.000 0.534 338 L N 0.623 121.762 121.223 -0.140 0.000 2.593 338 L HA 0.263 4.603 4.340 0.000 0.000 0.287 338 L C 1.687 178.429 176.870 -0.213 0.000 1.243 338 L CA 1.256 55.926 54.840 -0.283 0.000 0.890 338 L CB 0.343 41.904 42.059 -0.830 0.000 1.134 338 L HN 0.370 nan 8.230 nan 0.000 0.502 339 G N 1.258 110.043 108.800 -0.025 0.000 2.213 339 G HA2 -0.323 3.637 3.960 0.000 0.000 0.236 339 G HA3 -0.323 3.637 3.960 0.000 0.000 0.236 339 G C 0.933 175.856 174.900 0.038 0.000 0.991 339 G CA 0.511 45.654 45.100 0.072 0.000 0.629 339 G HN 0.738 nan 8.290 nan 0.000 0.517 340 S N -1.282 114.436 115.700 0.031 0.000 2.478 340 S HA 0.570 5.040 4.470 0.000 0.000 0.222 340 S C 0.519 175.217 174.600 0.163 0.000 1.008 340 S CA 0.687 58.912 58.200 0.042 0.000 0.928 340 S CB 0.262 63.467 63.200 0.007 0.000 0.781 340 S HN 1.031 nan 8.310 nan 0.000 0.518 341 F N 2.384 122.345 119.950 0.018 0.000 2.551 341 F HA 0.495 5.022 4.527 0.000 0.000 0.316 341 F C -0.731 175.113 175.800 0.074 0.000 1.089 341 F CA -1.621 56.401 58.000 0.037 0.000 0.915 341 F CB 1.644 40.661 39.000 0.027 0.000 1.186 341 F HN -0.062 nan 8.300 nan 0.000 0.456 342 D N 4.339 124.346 120.400 -0.654 0.000 2.358 342 D HA 0.045 4.685 4.640 0.000 0.000 0.258 342 D C 0.488 176.576 176.300 -0.355 0.000 1.223 342 D CA 0.395 54.148 54.000 -0.411 0.000 0.886 342 D CB 1.291 41.848 40.800 -0.405 0.000 1.120 342 D HN 0.737 nan 8.370 nan 0.000 0.482 343 Q N 2.409 122.188 119.800 -0.035 0.000 2.369 343 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 343 Q C 1.142 177.157 176.000 0.024 0.000 0.963 343 Q CA 0.535 56.384 55.803 0.077 0.000 0.894 343 Q CB 0.491 29.318 28.738 0.149 0.000 0.965 343 Q HN 0.548 nan 8.270 nan 0.000 0.475 344 E N 1.149 121.326 120.200 -0.039 0.000 2.204 344 E HA -0.095 4.255 4.350 0.000 0.000 0.194 344 E C 0.504 177.093 176.600 -0.020 0.000 0.989 344 E CA 0.432 56.813 56.400 -0.031 0.000 0.824 344 E CB -0.114 29.556 29.700 -0.050 0.000 0.756 344 E HN 0.320 nan 8.360 nan 0.000 0.477 345 D N 1.119 121.483 120.400 -0.060 0.000 2.458 345 D HA -0.033 4.607 4.640 0.000 0.000 0.243 345 D C -1.728 174.635 176.300 0.105 0.000 1.146 345 D CA -1.556 52.440 54.000 -0.007 0.000 0.877 345 D CB 1.475 42.211 40.800 -0.106 0.000 1.176 345 D HN -0.176 nan 8.370 nan 0.000 0.461 346 P HA -0.131 nan 4.420 nan 0.000 0.218 346 P C 0.877 178.299 177.300 0.203 0.000 1.146 346 P CA 1.250 64.442 63.100 0.153 0.000 0.813 346 P CB 0.255 32.052 31.700 0.162 0.000 0.778 347 K N -0.938 119.632 120.400 0.283 0.000 2.418 347 K HA 0.065 4.385 4.320 0.000 0.000 0.195 347 K C 0.751 177.476 176.600 0.208 0.000 1.035 347 K CA 0.046 56.488 56.287 0.258 0.000 1.003 347 K CB -0.121 32.602 32.500 0.372 0.000 0.793 347 K HN 0.010 nan 8.250 nan 0.000 0.494 348 S N 1.050 116.976 115.700 0.376 0.000 2.498 348 S HA 0.072 4.542 4.470 0.000 0.000 0.281 348 S C 0.822 175.494 174.600 0.120 0.000 1.265 348 S CA -0.284 58.148 58.200 0.387 0.000 1.071 348 S CB 0.296 63.750 63.200 0.423 0.000 0.894 348 S HN 0.223 nan 8.310 nan 0.000 0.491 349 L N 4.191 125.432 121.223 0.031 0.000 2.592 349 L HA 0.203 4.543 4.340 0.000 0.000 0.227 349 L C 1.118 177.985 176.870 -0.004 0.000 1.127 349 L CA 0.165 54.987 54.840 -0.030 0.000 0.884 349 L CB -0.474 41.537 42.059 -0.080 0.000 1.065 349 L HN 0.842 nan 8.230 nan 0.000 0.457 350 D N -0.280 120.160 120.400 0.067 0.000 3.641 350 D HA -0.265 4.375 4.640 0.000 0.000 0.235 350 D C -0.278 176.077 176.300 0.092 0.000 1.648 350 D CA 0.864 54.927 54.000 0.106 0.000 1.149 350 D CB -0.261 40.577 40.800 0.063 0.000 0.742 350 D HN -0.014 nan 8.370 nan 0.000 0.920 351 M N 1.186 120.860 119.600 0.124 0.000 2.367 351 M HA 0.539 5.019 4.480 0.000 0.000 0.339 351 M C -0.125 176.218 176.300 0.072 0.000 1.177 351 M CA -0.588 54.770 55.300 0.098 0.000 1.068 351 M CB 0.967 33.633 32.600 0.110 0.000 1.602 351 M HN 0.397 nan 8.290 nan 0.000 0.457 352 L N 1.757 123.015 121.223 0.058 0.000 2.271 352 L HA 1.128 5.468 4.340 0.000 0.000 0.265 352 L C -0.080 176.813 176.870 0.038 0.000 1.013 352 L CA -0.304 54.554 54.840 0.031 0.000 0.820 352 L CB 1.538 43.613 42.059 0.027 0.000 1.352 352 L HN 0.851 nan 8.230 nan 0.000 0.443 353 G N -0.240 108.569 108.800 0.016 0.000 2.352 353 G HA2 -0.195 3.765 3.960 0.000 0.000 0.324 353 G HA3 -0.195 3.765 3.960 0.000 0.000 0.324 353 G C 0.030 174.919 174.900 -0.018 0.000 1.249 353 G CA 0.004 45.108 45.100 0.006 0.000 1.053 353 G HN 1.025 nan 8.290 nan 0.000 0.492 354 M N -0.748 118.820 119.600 -0.053 0.000 2.088 354 M HA -0.111 4.369 4.480 0.000 0.000 0.256 354 M C 1.461 177.605 176.300 -0.259 0.000 1.071 354 M CA 2.406 57.609 55.300 -0.161 0.000 1.097 354 M CB -0.223 32.253 32.600 -0.207 0.000 1.315 354 M HN 0.564 nan 8.290 nan 0.000 0.406 355 H N -0.335 118.753 119.070 0.030 0.000 2.469 355 H HA 0.363 4.919 4.556 0.000 0.000 0.286 355 H C 0.288 175.634 175.328 0.029 0.000 1.106 355 H CA 0.242 56.300 56.048 0.017 0.000 1.055 355 H CB -0.536 29.208 29.762 -0.030 0.000 1.618 355 H HN 0.418 nan 8.280 nan 0.000 0.559 356 G N 0.142 109.002 108.800 0.099 0.000 2.537 356 G HA2 0.141 4.101 3.960 0.000 0.000 0.273 356 G HA3 0.141 4.101 3.960 0.000 0.000 0.273 356 G C -0.010 174.939 174.900 0.083 0.000 1.189 356 G CA -0.442 44.719 45.100 0.102 0.000 0.881 356 G HN 0.435 nan 8.290 nan 0.000 0.535 357 C N 1.288 120.646 119.300 0.097 0.000 2.596 357 C HA 0.352 4.812 4.460 0.000 0.000 0.414 357 C C 2.145 176.972 174.990 -0.273 0.000 1.396 357 C CA 0.190 59.133 59.018 -0.125 0.000 1.698 357 C CB -0.604 26.980 27.740 -0.260 0.000 2.572 357 C HN 0.915 nan 8.230 nan 0.000 0.604 358 A N 4.773 127.331 122.820 -0.437 0.000 1.940 358 A HA -0.111 4.209 4.320 0.000 0.000 0.219 358 A C 2.176 179.421 177.584 -0.566 0.000 1.176 358 A CA 2.559 54.141 52.037 -0.758 0.000 0.631 358 A CB -0.975 17.379 19.000 -1.077 0.000 0.814 358 A HN 0.965 nan 8.150 nan 0.000 0.446 359 T N 0.127 114.464 114.554 -0.362 0.000 2.788 359 T HA -0.005 4.345 4.350 0.000 0.000 0.268 359 T C 2.201 176.729 174.700 -0.288 0.000 1.044 359 T CA 1.517 63.456 62.100 -0.268 0.000 1.139 359 T CB -0.375 68.454 68.868 -0.066 0.000 0.867 359 T HN 0.610 nan 8.240 nan 0.000 0.454 360 A N 2.367 125.053 122.820 -0.224 0.000 1.873 360 A HA -0.114 4.206 4.320 0.000 0.000 0.215 360 A C 2.282 179.759 177.584 -0.180 0.000 1.186 360 A CA 1.270 53.213 52.037 -0.158 0.000 0.616 360 A CB -0.542 18.405 19.000 -0.088 0.000 0.823 360 A HN 0.384 nan 8.150 nan 0.000 0.442 361 N N 0.302 118.873 118.700 -0.215 0.000 2.120 361 N HA -0.104 4.636 4.740 0.000 0.000 0.188 361 N C 1.720 177.085 175.510 -0.242 0.000 1.024 361 N CA 1.447 54.393 53.050 -0.173 0.000 0.852 361 N CB -0.491 37.912 38.487 -0.141 0.000 1.003 361 N HN 0.490 nan 8.380 nan 0.000 0.424 362 L N 0.889 121.843 121.223 -0.448 0.000 2.056 362 L HA -0.081 4.259 4.340 0.000 0.000 0.207 362 L C 2.484 179.056 176.870 -0.496 0.000 1.078 362 L CA 0.983 55.425 54.840 -0.664 0.000 0.749 362 L CB -0.493 40.674 42.059 -1.487 0.000 0.901 362 L HN 0.102 nan 8.230 nan 0.000 0.433 363 A N -0.369 122.219 122.820 -0.387 0.000 1.940 363 A HA -0.144 4.176 4.320 0.000 0.000 0.219 363 A C 2.287 179.902 177.584 0.052 0.000 1.176 363 A CA 1.810 53.827 52.037 -0.034 0.000 0.631 363 A CB -0.701 18.261 19.000 -0.064 0.000 0.814 363 A HN 0.229 nan 8.150 nan 0.000 0.446 364 V N -0.322 119.549 119.914 -0.071 0.000 2.488 364 V HA -0.170 3.950 4.120 0.000 0.000 0.246 364 V C 2.522 178.513 176.094 -0.173 0.000 1.046 364 V CA 1.662 63.895 62.300 -0.111 0.000 1.053 364 V CB -0.615 31.125 31.823 -0.138 0.000 0.679 364 V HN 0.515 nan 8.190 nan 0.000 0.458 365 Q N 0.189 119.900 119.800 -0.149 0.000 2.230 365 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 365 Q C 0.809 176.779 176.000 -0.050 0.000 0.963 365 Q CA 0.742 56.462 55.803 -0.138 0.000 0.866 365 Q CB -0.195 28.474 28.738 -0.116 0.000 0.931 365 Q HN 0.594 nan 8.270 nan 0.000 0.452 366 N N 0.384 119.118 118.700 0.057 0.000 2.761 366 N HA 0.350 5.090 4.740 0.000 0.000 0.317 366 N C -1.030 174.623 175.510 0.238 0.000 1.546 366 N CA 0.043 53.207 53.050 0.189 0.000 1.015 366 N CB 1.146 39.869 38.487 0.393 0.000 1.343 366 N HN 0.008 nan 8.380 nan 0.000 0.504 367 A N 0.448 123.312 122.820 0.074 0.000 2.401 367 A HA 0.404 4.724 4.320 0.000 0.000 0.310 367 A C 0.671 178.201 177.584 -0.090 0.000 1.075 367 A CA -0.665 51.371 52.037 -0.002 0.000 0.746 367 A CB 1.314 20.344 19.000 0.050 0.000 1.277 367 A HN 0.226 nan 8.150 nan 0.000 0.425 368 D N 0.663 120.972 120.400 -0.152 0.000 2.327 368 D HA 0.122 4.762 4.640 0.000 0.000 0.205 368 D C 0.156 176.401 176.300 -0.091 0.000 0.989 368 D CA 0.439 54.365 54.000 -0.123 0.000 0.873 368 D CB 0.261 40.971 40.800 -0.150 0.000 0.955 368 D HN 0.309 nan 8.370 nan 0.000 0.515 369 L N 0.265 121.436 121.223 -0.086 0.000 2.455 369 L HA 0.515 4.855 4.340 0.000 0.000 0.264 369 L C -1.912 174.958 176.870 -0.001 0.000 0.968 369 L CA -0.798 54.019 54.840 -0.037 0.000 0.827 369 L CB 2.480 44.517 42.059 -0.037 0.000 1.317 369 L HN -0.099 nan 8.230 nan 0.000 0.407 370 I N 5.527 126.121 120.570 0.039 0.000 2.478 370 I HA 0.380 4.550 4.170 0.000 0.000 0.287 370 I C -1.021 175.183 176.117 0.145 0.000 1.042 370 I CA -0.541 60.810 61.300 0.085 0.000 1.067 370 I CB 1.970 40.018 38.000 0.079 0.000 1.233 370 I HN 0.421 nan 8.210 nan 0.000 0.431 371 I N 6.155 126.806 120.570 0.135 0.000 2.310 371 I HA 0.313 4.483 4.170 0.000 0.000 0.287 371 I C 0.705 176.913 176.117 0.152 0.000 1.073 371 I CA -0.024 61.358 61.300 0.137 0.000 1.216 371 I CB 1.013 39.033 38.000 0.034 0.000 1.415 371 I HN 0.540 nan 8.210 nan 0.000 0.480 372 A N 6.255 129.233 122.820 0.263 0.000 2.347 372 A HA 0.592 4.912 4.320 0.000 0.000 0.287 372 A C -0.054 177.629 177.584 0.164 0.000 1.199 372 A CA -0.243 51.917 52.037 0.205 0.000 0.851 372 A CB 0.061 19.223 19.000 0.270 0.000 1.118 372 A HN 0.424 nan 8.150 nan 0.000 0.525 373 V N 2.779 122.656 119.914 -0.061 0.000 2.289 373 V HA 0.586 4.706 4.120 0.000 0.000 0.272 373 V C 0.953 176.988 176.094 -0.099 0.000 1.026 373 V CA 0.373 62.633 62.300 -0.067 0.000 0.807 373 V CB 0.326 32.013 31.823 -0.226 0.000 1.044 373 V HN 1.808 nan 8.190 nan 0.000 0.443 374 G N 3.468 112.266 108.800 -0.003 0.000 2.165 374 G HA2 0.120 4.080 3.960 0.000 0.000 0.226 374 G HA3 0.120 4.080 3.960 0.000 0.000 0.226 374 G C 0.035 174.843 174.900 -0.153 0.000 1.035 374 G CA 0.223 45.293 45.100 -0.050 0.000 0.744 374 G HN 1.486 nan 8.290 nan 0.000 0.501 375 A N -0.332 122.367 122.820 -0.201 0.000 2.401 375 A HA 0.915 5.235 4.320 0.000 0.000 0.310 375 A C 0.700 178.205 177.584 -0.131 0.000 1.075 375 A CA -0.075 51.728 52.037 -0.390 0.000 0.746 375 A CB 0.938 19.266 19.000 -1.120 0.000 1.277 375 A HN 1.138 nan 8.150 nan 0.000 0.425 376 R N 0.652 121.111 120.500 -0.067 0.000 2.613 376 R HA 0.391 4.731 4.340 0.000 0.000 0.361 376 R C -1.195 175.281 176.300 0.294 0.000 1.072 376 R CA -0.230 55.979 56.100 0.182 0.000 1.089 376 R CB -0.548 29.817 30.300 0.108 0.000 1.343 376 R HN 0.558 nan 8.270 nan 0.000 0.571 377 F N 3.125 123.114 119.950 0.065 0.000 2.738 377 F HA -0.268 4.259 4.527 0.000 0.000 0.232 377 F C 0.048 175.792 175.800 -0.094 0.000 1.025 377 F CA 0.965 58.943 58.000 -0.036 0.000 0.895 377 F CB -1.725 37.187 39.000 -0.146 0.000 0.839 377 F HN 0.440 nan 8.300 nan 0.000 0.850 378 D N 0.577 120.999 120.400 0.038 0.000 2.357 378 D HA 0.104 4.744 4.640 0.000 0.000 0.242 378 D C 0.997 177.275 176.300 -0.037 0.000 1.153 378 D CA 0.180 54.179 54.000 -0.001 0.000 0.918 378 D CB 0.803 41.590 40.800 -0.022 0.000 1.181 378 D HN 0.464 nan 8.370 nan 0.000 0.435 379 D N -0.293 120.084 120.400 -0.038 0.000 2.403 379 D HA -0.170 4.470 4.640 0.000 0.000 0.227 379 D C 1.148 177.422 176.300 -0.043 0.000 0.995 379 D CA 0.500 54.472 54.000 -0.047 0.000 0.928 379 D CB 0.029 40.808 40.800 -0.036 0.000 0.887 379 D HN 0.128 nan 8.370 nan 0.000 0.529 380 R N 0.023 120.497 120.500 -0.043 0.000 2.300 380 R HA 0.204 4.544 4.340 0.000 0.000 0.199 380 R C 1.384 177.663 176.300 -0.036 0.000 0.920 380 R CA 0.156 56.235 56.100 -0.035 0.000 1.046 380 R CB 0.250 30.529 30.300 -0.034 0.000 0.984 380 R HN 0.290 nan 8.270 nan 0.000 0.493 381 V N -0.031 119.852 119.914 -0.052 0.000 2.743 381 V HA -0.076 4.044 4.120 0.000 0.000 0.237 381 V C 2.233 178.256 176.094 -0.119 0.000 1.113 381 V CA 1.750 64.016 62.300 -0.056 0.000 1.141 381 V CB -0.193 31.612 31.823 -0.029 0.000 0.873 381 V HN 0.298 nan 8.190 nan 0.000 0.486 382 T N -1.661 112.739 114.554 -0.257 0.000 2.962 382 T HA 0.134 4.484 4.350 0.000 0.000 0.270 382 T C 1.594 176.232 174.700 -0.105 0.000 1.088 382 T CA 1.547 63.367 62.100 -0.468 0.000 1.127 382 T CB -0.253 68.215 68.868 -0.667 0.000 0.883 382 T HN 1.020 nan 8.240 nan 0.000 0.493 383 G N 2.359 111.129 108.800 -0.050 0.000 2.675 383 G HA2 -0.341 3.619 3.960 0.000 0.000 0.312 383 G HA3 -0.341 3.619 3.960 0.000 0.000 0.312 383 G C -0.017 174.890 174.900 0.012 0.000 1.186 383 G CA 0.213 45.319 45.100 0.010 0.000 0.965 383 G HN 0.813 nan 8.290 nan 0.000 0.548 384 N N 1.459 120.187 118.700 0.047 0.000 2.485 384 N HA 0.351 5.091 4.740 0.000 0.000 0.243 384 N C 1.418 176.969 175.510 0.068 0.000 0.987 384 N CA 0.067 53.143 53.050 0.044 0.000 0.940 384 N CB 1.228 39.742 38.487 0.045 0.000 1.122 384 N HN 0.556 nan 8.380 nan 0.000 0.509 385 I N 3.623 124.210 120.570 0.027 0.000 2.181 385 I HA -0.282 3.888 4.170 0.000 0.000 0.247 385 I C 2.074 178.247 176.117 0.093 0.000 1.081 385 I CA 1.718 63.040 61.300 0.037 0.000 1.340 385 I CB -0.399 37.594 38.000 -0.011 0.000 1.036 385 I HN 0.576 nan 8.210 nan 0.000 0.417 386 S N -0.278 115.457 115.700 0.059 0.000 2.402 386 S HA -0.130 4.340 4.470 0.000 0.000 0.229 386 S C 1.840 176.474 174.600 0.058 0.000 1.021 386 S CA 1.226 59.455 58.200 0.048 0.000 0.974 386 S CB -0.286 62.929 63.200 0.026 0.000 0.800 386 S HN 0.594 nan 8.310 nan 0.000 0.484 387 K N -0.087 120.357 120.400 0.074 0.000 2.387 387 K HA 0.155 4.475 4.320 0.000 0.000 0.198 387 K C -0.220 176.437 176.600 0.094 0.000 1.022 387 K CA -0.361 55.962 56.287 0.059 0.000 1.128 387 K CB 0.107 32.633 32.500 0.043 0.000 0.853 387 K HN 0.343 nan 8.250 nan 0.000 0.523 388 F N 2.405 122.339 119.950 -0.026 0.000 2.456 388 F HA 0.230 4.757 4.527 0.000 0.000 0.358 388 F C 0.559 176.339 175.800 -0.034 0.000 1.095 388 F CA -0.846 57.135 58.000 -0.031 0.000 1.216 388 F CB 0.420 39.405 39.000 -0.025 0.000 1.125 388 F HN 0.231 nan 8.300 nan 0.000 0.549 389 A N 6.674 128.984 122.820 -0.850 0.000 2.261 389 A HA -0.193 4.127 4.320 0.000 0.000 0.282 389 A C -1.745 175.659 177.584 -0.299 0.000 1.403 389 A CA 0.559 52.191 52.037 -0.676 0.000 0.753 389 A CB -1.831 16.599 19.000 -0.951 0.000 1.125 389 A HN 0.682 nan 8.150 nan 0.000 0.358 390 P HA -0.157 nan 4.420 nan 0.000 0.217 390 P C 1.214 178.465 177.300 -0.082 0.000 1.150 390 P CA 1.302 64.345 63.100 -0.095 0.000 0.832 390 P CB 0.172 31.836 31.700 -0.061 0.000 0.787 391 E N 0.228 120.377 120.200 -0.085 0.000 2.150 391 E HA -0.075 4.275 4.350 0.000 0.000 0.193 391 E C 2.109 178.663 176.600 -0.076 0.000 0.985 391 E CA 1.202 57.565 56.400 -0.061 0.000 0.814 391 E CB -0.629 29.048 29.700 -0.038 0.000 0.752 391 E HN 0.247 nan 8.360 nan 0.000 0.466 392 A N 1.068 123.824 122.820 -0.107 0.000 2.119 392 A HA -0.038 4.282 4.320 0.000 0.000 0.216 392 A C 2.385 179.924 177.584 -0.074 0.000 1.152 392 A CA 1.485 53.464 52.037 -0.096 0.000 0.708 392 A CB -0.478 18.448 19.000 -0.124 0.000 0.805 392 A HN 0.253 nan 8.150 nan 0.000 0.460 393 R N 0.244 120.699 120.500 -0.075 0.000 2.093 393 R HA 0.087 4.427 4.340 0.000 0.000 0.224 393 R C 2.254 178.530 176.300 -0.039 0.000 1.101 393 R CA 1.360 57.429 56.100 -0.052 0.000 0.979 393 R CB -0.897 29.374 30.300 -0.049 0.000 0.877 393 R HN 0.622 nan 8.270 nan 0.000 0.441 394 R N 0.013 120.489 120.500 -0.040 0.000 2.062 394 R HA 0.037 4.377 4.340 0.000 0.000 0.229 394 R C 2.538 178.819 176.300 -0.031 0.000 1.128 394 R CA 1.489 57.571 56.100 -0.031 0.000 0.960 394 R CB -0.529 29.754 30.300 -0.029 0.000 0.855 394 R HN 0.430 nan 8.270 nan 0.000 0.432 395 A N 0.956 123.752 122.820 -0.039 0.000 1.940 395 A HA -0.117 4.203 4.320 0.000 0.000 0.219 395 A C 2.293 179.858 177.584 -0.032 0.000 1.176 395 A CA 1.781 53.794 52.037 -0.040 0.000 0.631 395 A CB -0.653 18.315 19.000 -0.054 0.000 0.814 395 A HN 0.541 nan 8.150 nan 0.000 0.446 396 A N -0.732 122.070 122.820 -0.031 0.000 2.121 396 A HA 0.315 4.635 4.320 0.000 0.000 0.218 396 A C 2.243 179.816 177.584 -0.019 0.000 1.154 396 A CA 1.577 53.600 52.037 -0.023 0.000 0.679 396 A CB -0.574 18.413 19.000 -0.022 0.000 0.795 396 A HN 0.964 nan 8.150 nan 0.000 0.458 397 A N -0.300 122.508 122.820 -0.020 0.000 2.030 397 A HA 0.068 4.388 4.320 0.000 0.000 0.215 397 A C 1.506 179.081 177.584 -0.014 0.000 1.164 397 A CA 0.939 52.966 52.037 -0.016 0.000 0.697 397 A CB -0.113 18.877 19.000 -0.016 0.000 0.827 397 A HN 0.548 nan 8.150 nan 0.000 0.457 398 E N -0.728 119.462 120.200 -0.017 0.000 2.451 398 E HA 0.308 4.658 4.350 0.000 0.000 0.194 398 E C 0.746 177.338 176.600 -0.014 0.000 1.027 398 E CA 0.055 56.446 56.400 -0.015 0.000 0.914 398 E CB 0.045 29.735 29.700 -0.016 0.000 1.054 398 E HN 0.589 nan 8.360 nan 0.000 0.461 399 G N 2.991 111.783 108.800 -0.014 0.000 2.283 399 G HA2 -0.362 3.598 3.960 0.000 0.000 0.280 399 G HA3 -0.362 3.598 3.960 0.000 0.000 0.280 399 G C 0.797 175.689 174.900 -0.015 0.000 1.029 399 G CA 1.075 46.168 45.100 -0.012 0.000 0.840 399 G HN 0.473 nan 8.290 nan 0.000 0.505 400 R N -1.319 119.168 120.500 -0.021 0.000 2.487 400 R HA 0.547 4.887 4.340 0.000 0.000 0.272 400 R C 1.057 177.335 176.300 -0.036 0.000 0.928 400 R CA 0.472 56.555 56.100 -0.027 0.000 1.077 400 R CB 0.723 31.005 30.300 -0.030 0.000 1.265 400 R HN 0.924 nan 8.270 nan 0.000 0.537 401 G N -0.724 108.056 108.800 -0.032 0.000 2.588 401 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 401 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 401 G C -0.668 174.218 174.900 -0.023 0.000 1.223 401 G CA -0.262 44.816 45.100 -0.036 0.000 0.871 401 G HN 0.406 nan 8.290 nan 0.000 0.492 402 G N -1.156 107.630 108.800 -0.024 0.000 2.240 402 G HA2 0.442 4.403 3.960 0.000 0.000 0.199 402 G HA3 0.442 4.403 3.960 0.000 0.000 0.199 402 G C -1.361 173.544 174.900 0.008 0.000 1.342 402 G CA -0.071 45.021 45.100 -0.012 0.000 1.145 402 G HN 1.593 nan 8.290 nan 0.000 0.477 403 I N 0.061 120.654 120.570 0.038 0.000 2.534 403 I HA 0.535 4.705 4.170 0.000 0.000 0.286 403 I C -0.256 175.944 176.117 0.138 0.000 1.094 403 I CA -0.888 60.467 61.300 0.091 0.000 1.055 403 I CB 1.724 39.785 38.000 0.101 0.000 1.225 403 I HN 0.469 nan 8.210 nan 0.000 0.435 404 I N 4.374 125.055 120.570 0.185 0.000 2.532 404 I HA 0.326 4.496 4.170 0.000 0.000 0.292 404 I C -0.119 176.231 176.117 0.387 0.000 1.014 404 I CA -0.243 61.204 61.300 0.245 0.000 1.340 404 I CB 1.024 39.192 38.000 0.279 0.000 1.422 404 I HN 0.659 nan 8.210 nan 0.000 0.528 405 H N 5.078 124.295 119.070 0.246 0.000 3.013 405 H HA 0.349 4.905 4.556 0.000 0.000 0.326 405 H C -1.523 173.941 175.328 0.227 0.000 0.973 405 H CA -0.777 55.448 56.048 0.296 0.000 1.369 405 H CB 1.095 30.997 29.762 0.234 0.000 1.598 405 H HN 0.375 nan 8.280 nan 0.000 0.518 406 F N 3.757 123.854 119.950 0.245 0.000 2.334 406 F HA 0.187 4.714 4.527 0.000 0.000 0.365 406 F C 0.303 176.074 175.800 -0.047 0.000 1.124 406 F CA -0.418 57.613 58.000 0.052 0.000 1.166 406 F CB 0.779 39.810 39.000 0.053 0.000 1.355 406 F HN 0.557 nan 8.300 nan 0.000 0.532 407 E N 1.581 121.702 120.200 -0.132 0.000 2.277 407 E HA 0.469 4.819 4.350 0.000 0.000 0.266 407 E C -0.375 176.164 176.600 -0.102 0.000 0.901 407 E CA -0.508 55.779 56.400 -0.188 0.000 0.782 407 E CB 2.141 31.558 29.700 -0.472 0.000 1.228 407 E HN 0.225 nan 8.360 nan 0.000 0.424 408 V N 1.979 121.858 119.914 -0.060 0.000 3.379 408 V HA 0.280 4.400 4.120 0.000 0.000 0.249 408 V C 0.225 176.290 176.094 -0.049 0.000 1.184 408 V CA 0.994 63.270 62.300 -0.040 0.000 1.106 408 V CB 0.603 32.418 31.823 -0.013 0.000 0.826 408 V HN 0.535 nan 8.190 nan 0.000 0.465 409 S N 0.664 116.330 115.700 -0.056 0.000 2.474 409 S HA 0.431 4.901 4.470 0.000 0.000 0.320 409 S C -1.519 173.049 174.600 -0.052 0.000 1.067 409 S CA -1.209 56.962 58.200 -0.047 0.000 1.127 409 S CB 1.364 64.539 63.200 -0.042 0.000 0.971 409 S HN 0.278 nan 8.310 nan 0.000 0.472 410 P HA -0.123 nan 4.420 nan 0.000 0.218 410 P C 1.606 178.891 177.300 -0.025 0.000 1.146 410 P CA 1.410 64.483 63.100 -0.045 0.000 0.820 410 P CB 0.098 31.776 31.700 -0.036 0.000 0.778 411 K N -0.264 120.127 120.400 -0.014 0.000 2.209 411 K HA -0.129 4.191 4.320 0.000 0.000 0.204 411 K C 1.629 178.238 176.600 0.014 0.000 1.048 411 K CA 1.791 58.079 56.287 0.001 0.000 0.940 411 K CB -1.779 30.725 32.500 0.006 0.000 0.729 411 K HN 0.356 nan 8.250 nan 0.000 0.451 412 N N -0.420 118.290 118.700 0.018 0.000 2.336 412 N HA 0.214 4.954 4.740 0.000 0.000 0.189 412 N C -0.528 175.049 175.510 0.111 0.000 1.113 412 N CA -0.298 52.794 53.050 0.070 0.000 0.858 412 N CB 0.198 38.739 38.487 0.089 0.000 0.970 412 N HN 0.376 nan 8.380 nan 0.000 0.471 413 I N 1.822 122.413 120.570 0.036 0.000 2.352 413 I HA 0.026 4.196 4.170 0.000 0.000 0.290 413 I C 0.004 176.153 176.117 0.053 0.000 1.036 413 I CA -0.269 61.057 61.300 0.043 0.000 1.336 413 I CB 0.568 38.546 38.000 -0.036 0.000 1.407 413 I HN 0.187 nan 8.210 nan 0.000 0.497 414 N N 4.716 123.459 118.700 0.072 0.000 2.740 414 N HA -0.207 4.533 4.740 0.000 0.000 0.248 414 N C 0.829 176.332 175.510 -0.012 0.000 1.062 414 N CA 0.845 53.895 53.050 0.000 0.000 0.704 414 N CB -0.671 37.816 38.487 -0.001 0.000 0.968 414 N HN 0.696 nan 8.380 nan 0.000 0.547 415 K N -0.029 120.369 120.400 -0.003 0.000 2.168 415 K HA 0.114 4.434 4.320 0.000 0.000 0.201 415 K C 1.546 178.129 176.600 -0.029 0.000 1.049 415 K CA 0.982 57.269 56.287 -0.001 0.000 0.974 415 K CB 0.468 32.987 32.500 0.033 0.000 0.792 415 K HN 0.072 nan 8.250 nan 0.000 0.463 416 V N 0.114 119.986 119.914 -0.070 0.000 2.806 416 V HA 0.122 4.242 4.120 0.000 0.000 0.239 416 V C 0.758 176.765 176.094 -0.145 0.000 1.113 416 V CA 0.140 62.383 62.300 -0.095 0.000 1.137 416 V CB 1.324 33.096 31.823 -0.086 0.000 0.865 416 V HN 0.098 nan 8.190 nan 0.000 0.482 417 V N 0.092 119.852 119.914 -0.258 0.000 2.914 417 V HA 0.778 4.898 4.120 0.000 0.000 0.314 417 V C -0.290 175.692 176.094 -0.187 0.000 1.084 417 V CA -0.029 62.135 62.300 -0.226 0.000 0.963 417 V CB 1.721 33.357 31.823 -0.312 0.000 1.025 417 V HN 0.445 nan 8.190 nan 0.000 0.432 418 Q N 2.007 121.745 119.800 -0.104 0.000 2.279 418 Q HA 0.642 4.982 4.340 0.000 0.000 0.256 418 Q C 0.076 176.040 176.000 -0.061 0.000 0.937 418 Q CA 0.015 55.778 55.803 -0.066 0.000 0.933 418 Q CB 0.931 29.646 28.738 -0.038 0.000 1.189 418 Q HN 1.251 nan 8.270 nan 0.000 0.417 419 T N -0.808 113.727 114.554 -0.033 0.000 2.945 419 T HA 0.499 4.849 4.350 0.000 0.000 0.286 419 T C 0.458 175.167 174.700 0.015 0.000 1.025 419 T CA -0.596 61.506 62.100 0.003 0.000 1.039 419 T CB 1.442 70.347 68.868 0.062 0.000 1.068 419 T HN 0.469 nan 8.240 nan 0.000 0.497 420 Q N 0.375 120.189 119.800 0.025 0.000 2.165 420 Q HA 0.447 4.787 4.340 0.000 0.000 0.197 420 Q C 0.104 176.114 176.000 0.018 0.000 0.952 420 Q CA 1.045 56.857 55.803 0.016 0.000 0.848 420 Q CB 0.073 28.818 28.738 0.013 0.000 0.931 420 Q HN 0.734 nan 8.270 nan 0.000 0.470 421 I N 0.098 120.690 120.570 0.036 0.000 2.545 421 I HA 0.640 4.810 4.170 0.000 0.000 0.292 421 I C -1.156 174.977 176.117 0.027 0.000 1.040 421 I CA -1.278 60.033 61.300 0.018 0.000 1.068 421 I CB 2.164 40.173 38.000 0.015 0.000 1.251 421 I HN -0.115 nan 8.210 nan 0.000 0.424 422 A N 5.817 128.621 122.820 -0.027 0.000 2.343 422 A HA 0.761 5.081 4.320 0.000 0.000 0.308 422 A C -0.949 176.536 177.584 -0.165 0.000 1.092 422 A CA -0.488 51.513 52.037 -0.060 0.000 0.751 422 A CB 1.470 20.443 19.000 -0.045 0.000 1.203 422 A HN 0.427 nan 8.150 nan 0.000 0.452 423 V N 3.926 123.667 119.914 -0.289 0.000 2.284 423 V HA 0.205 4.325 4.120 0.000 0.000 0.274 423 V C 0.165 176.077 176.094 -0.303 0.000 1.023 423 V CA -0.417 61.638 62.300 -0.409 0.000 0.808 423 V CB 0.557 31.829 31.823 -0.918 0.000 1.035 423 V HN 0.992 nan 8.190 nan 0.000 0.445 424 E N 2.692 122.777 120.200 -0.191 0.000 2.392 424 E HA 0.576 4.926 4.350 0.000 0.000 0.259 424 E C 0.785 177.325 176.600 -0.100 0.000 1.108 424 E CA 0.661 56.981 56.400 -0.132 0.000 0.916 424 E CB 1.125 30.768 29.700 -0.096 0.000 0.989 424 E HN 0.948 nan 8.360 nan 0.000 0.432 425 G N 1.691 110.454 108.800 -0.061 0.000 2.549 425 G HA2 -0.197 3.763 3.960 0.000 0.000 0.404 425 G HA3 -0.197 3.763 3.960 0.000 0.000 0.404 425 G C -0.948 173.957 174.900 0.008 0.000 1.292 425 G CA -0.468 44.617 45.100 -0.025 0.000 0.935 425 G HN 0.667 nan 8.290 nan 0.000 0.512 426 D N 0.654 121.075 120.400 0.035 0.000 2.414 426 D HA 0.465 5.105 4.640 0.000 0.000 0.242 426 D C 1.536 177.894 176.300 0.097 0.000 1.129 426 D CA 0.649 54.689 54.000 0.066 0.000 0.885 426 D CB 1.414 42.267 40.800 0.088 0.000 1.198 426 D HN 0.879 nan 8.370 nan 0.000 0.437 427 A N 3.266 126.156 122.820 0.117 0.000 1.854 427 A HA -0.123 4.197 4.320 0.000 0.000 0.214 427 A C 2.146 179.780 177.584 0.083 0.000 1.192 427 A CA 1.676 53.824 52.037 0.185 0.000 0.611 427 A CB -0.797 18.267 19.000 0.107 0.000 0.832 427 A HN 0.723 nan 8.150 nan 0.000 0.442 428 T N 0.276 114.804 114.554 -0.043 0.000 2.737 428 T HA -0.158 4.193 4.350 0.000 0.000 0.269 428 T C 1.951 176.549 174.700 -0.170 0.000 1.040 428 T CA 2.044 64.029 62.100 -0.191 0.000 1.142 428 T CB -0.629 67.931 68.868 -0.515 0.000 0.861 428 T HN 0.585 nan 8.240 nan 0.000 0.456 429 T N 2.638 117.128 114.554 -0.106 0.000 2.668 429 T HA -0.079 4.271 4.350 0.000 0.000 0.262 429 T C 1.859 176.582 174.700 0.039 0.000 1.045 429 T CA 1.020 63.099 62.100 -0.034 0.000 1.152 429 T CB -0.348 68.530 68.868 0.016 0.000 0.864 429 T HN 0.367 nan 8.240 nan 0.000 0.419 430 N N 1.133 119.899 118.700 0.110 0.000 2.571 430 N HA 0.044 4.784 4.740 0.000 0.000 0.189 430 N C 1.267 176.974 175.510 0.328 0.000 1.154 430 N CA 0.265 53.420 53.050 0.174 0.000 0.907 430 N CB -0.063 38.489 38.487 0.110 0.000 0.977 430 N HN 0.199 nan 8.380 nan 0.000 0.449 431 L N -0.255 121.094 121.223 0.211 0.000 2.513 431 L HA 0.284 4.624 4.340 0.000 0.000 0.222 431 L C 1.806 178.695 176.870 0.032 0.000 1.096 431 L CA 0.602 55.490 54.840 0.079 0.000 0.857 431 L CB -0.061 41.934 42.059 -0.106 0.000 1.026 431 L HN 0.020 nan 8.230 nan 0.000 0.469 432 G N -1.508 107.309 108.800 0.029 0.000 2.887 432 G HA2 -0.038 3.922 3.960 0.000 0.000 0.211 432 G HA3 -0.038 3.922 3.960 0.000 0.000 0.211 432 G C 1.474 176.395 174.900 0.035 0.000 1.152 432 G CA 0.011 45.121 45.100 0.017 0.000 0.769 432 G HN 0.298 nan 8.290 nan 0.000 0.541 433 K N -0.276 120.155 120.400 0.051 0.000 2.168 433 K HA 0.262 4.582 4.320 0.000 0.000 0.201 433 K C 2.218 178.850 176.600 0.054 0.000 1.049 433 K CA 0.317 56.633 56.287 0.048 0.000 0.974 433 K CB -0.165 32.362 32.500 0.046 0.000 0.792 433 K HN 0.201 nan 8.250 nan 0.000 0.463 434 M N 0.730 120.376 119.600 0.076 0.000 2.374 434 M HA -0.122 4.358 4.480 0.000 0.000 0.264 434 M C 2.044 178.373 176.300 0.048 0.000 1.067 434 M CA 1.124 56.468 55.300 0.073 0.000 1.103 434 M CB 0.040 32.721 32.600 0.134 0.000 1.402 434 M HN 0.101 nan 8.290 nan 0.000 0.444 435 M N 0.630 120.258 119.600 0.046 0.000 2.089 435 M HA -0.230 4.250 4.480 0.000 0.000 0.257 435 M C 2.295 178.623 176.300 0.047 0.000 1.071 435 M CA 2.555 57.878 55.300 0.038 0.000 1.096 435 M CB -0.513 32.108 32.600 0.035 0.000 1.330 435 M HN 0.525 nan 8.290 nan 0.000 0.403 436 S N -0.869 114.861 115.700 0.051 0.000 2.442 436 S HA -0.072 4.398 4.470 0.000 0.000 0.236 436 S C 1.862 176.510 174.600 0.080 0.000 1.007 436 S CA 1.418 59.656 58.200 0.063 0.000 0.965 436 S CB -0.981 62.252 63.200 0.055 0.000 0.773 436 S HN 0.583 nan 8.310 nan 0.000 0.504 437 K N 0.851 121.283 120.400 0.053 0.000 2.469 437 K HA 0.489 4.809 4.320 0.000 0.000 0.201 437 K C 0.350 176.911 176.600 -0.064 0.000 1.028 437 K CA 0.043 56.348 56.287 0.031 0.000 1.170 437 K CB -0.468 32.032 32.500 0.000 0.000 0.874 437 K HN 0.481 nan 8.250 nan 0.000 0.507 438 I N 0.809 121.381 120.570 0.002 0.000 2.392 438 I HA 0.434 4.604 4.170 0.000 0.000 0.295 438 I C -0.213 176.013 176.117 0.182 0.000 0.985 438 I CA -2.048 59.225 61.300 -0.045 0.000 1.221 438 I CB 1.183 39.185 38.000 0.003 0.000 1.366 438 I HN 0.189 nan 8.210 nan 0.000 0.467 439 F N 5.907 125.874 119.950 0.028 0.000 2.404 439 F HA 0.294 4.821 4.527 0.000 0.000 0.358 439 F C -1.667 174.148 175.800 0.026 0.000 1.120 439 F CA -2.126 55.888 58.000 0.024 0.000 1.144 439 F CB 0.868 39.880 39.000 0.020 0.000 1.133 439 F HN 0.178 nan 8.300 nan 0.000 0.495 440 P HA 0.004 nan 4.420 nan 0.000 0.267 440 P C -0.898 176.467 177.300 0.108 0.000 1.201 440 P CA 0.035 63.207 63.100 0.121 0.000 0.775 440 P CB 0.783 32.532 31.700 0.081 0.000 0.854 441 V N 1.076 121.039 119.914 0.082 0.000 2.709 441 V HA 0.487 4.607 4.120 0.000 0.000 0.308 441 V C 1.152 177.264 176.094 0.030 0.000 1.062 441 V CA -0.248 62.090 62.300 0.064 0.000 0.901 441 V CB 1.265 33.136 31.823 0.079 0.000 1.003 441 V HN 0.560 nan 8.190 nan 0.000 0.425 442 K N 2.656 123.064 120.400 0.013 0.000 1.965 442 K HA 0.495 4.815 4.320 0.000 0.000 0.214 442 K C 0.728 177.297 176.600 -0.051 0.000 1.042 442 K CA 1.802 58.081 56.287 -0.013 0.000 0.950 442 K CB -0.410 32.082 32.500 -0.012 0.000 0.733 442 K HN 1.452 nan 8.250 nan 0.000 0.441 443 E N 0.836 120.995 120.200 -0.068 0.000 2.506 443 E HA 0.474 4.824 4.350 0.000 0.000 0.308 443 E C -1.248 175.283 176.600 -0.115 0.000 0.931 443 E CA -0.793 55.508 56.400 -0.165 0.000 0.800 443 E CB 0.592 30.179 29.700 -0.187 0.000 1.292 443 E HN 0.323 nan 8.360 nan 0.000 0.401 444 R N 2.377 122.808 120.500 -0.115 0.000 2.878 444 R HA 0.187 4.527 4.340 0.000 0.000 0.239 444 R C 1.217 177.610 176.300 0.154 0.000 1.515 444 R CA 0.303 56.481 56.100 0.129 0.000 1.210 444 R CB -0.194 30.378 30.300 0.453 0.000 1.209 444 R HN 0.628 nan 8.270 nan 0.000 0.610 445 S N 2.565 118.308 115.700 0.072 0.000 2.351 445 S HA -0.273 4.197 4.470 0.000 0.000 0.220 445 S C 2.266 176.958 174.600 0.155 0.000 1.035 445 S CA 2.113 60.359 58.200 0.076 0.000 1.031 445 S CB 0.224 63.446 63.200 0.036 0.000 0.928 445 S HN 0.719 nan 8.310 nan 0.000 0.433 446 E N 0.904 121.202 120.200 0.162 0.000 2.058 446 E HA -0.210 4.140 4.350 0.000 0.000 0.194 446 E C 1.846 178.619 176.600 0.289 0.000 0.997 446 E CA 1.544 58.047 56.400 0.171 0.000 0.801 446 E CB -1.611 28.171 29.700 0.137 0.000 0.746 446 E HN 0.871 nan 8.360 nan 0.000 0.450 447 W N -0.747 120.626 121.300 0.121 0.000 2.332 447 W HA -0.180 4.480 4.660 0.000 0.000 0.321 447 W C 2.056 178.644 176.519 0.115 0.000 1.219 447 W CA 1.316 58.737 57.345 0.127 0.000 1.277 447 W CB -0.219 29.370 29.460 0.215 0.000 1.161 447 W HN 0.325 nan 8.180 nan 0.000 0.476 448 F N 0.893 120.849 119.950 0.010 0.000 2.333 448 F HA -0.108 4.419 4.527 0.000 0.000 0.300 448 F C 2.562 178.274 175.800 -0.146 0.000 1.083 448 F CA 1.439 59.349 58.000 -0.149 0.000 1.395 448 F CB -1.439 37.532 39.000 -0.048 0.000 1.056 448 F HN -0.080 nan 8.300 nan 0.000 0.529 449 A N -0.573 122.302 122.820 0.091 0.000 1.933 449 A HA -0.253 4.067 4.320 0.000 0.000 0.218 449 A C 2.141 179.631 177.584 -0.156 0.000 1.175 449 A CA 1.849 53.880 52.037 -0.010 0.000 0.628 449 A CB -0.637 18.371 19.000 0.013 0.000 0.814 449 A HN 0.364 nan 8.150 nan 0.000 0.444 450 Q N -0.014 119.629 119.800 -0.262 0.000 2.096 450 Q HA 0.044 4.384 4.340 0.000 0.000 0.197 450 Q C 1.745 177.277 176.000 -0.779 0.000 0.964 450 Q CA 1.418 56.866 55.803 -0.592 0.000 0.838 450 Q CB -0.395 27.978 28.738 -0.609 0.000 0.906 450 Q HN 0.671 nan 8.270 nan 0.000 0.444 451 I N 0.709 120.941 120.570 -0.562 0.000 2.113 451 I HA -0.298 3.872 4.170 0.000 0.000 0.238 451 I C 1.730 177.759 176.117 -0.147 0.000 1.070 451 I CA 1.275 62.376 61.300 -0.333 0.000 1.332 451 I CB -0.538 37.137 38.000 -0.542 0.000 1.044 451 I HN 0.264 nan 8.210 nan 0.000 0.402 452 N N 1.346 119.963 118.700 -0.138 0.000 2.272 452 N HA -0.208 4.532 4.740 0.000 0.000 0.185 452 N C 1.975 177.460 175.510 -0.042 0.000 1.014 452 N CA 1.961 54.982 53.050 -0.047 0.000 0.870 452 N CB -0.423 38.059 38.487 -0.008 0.000 0.975 452 N HN 0.457 nan 8.380 nan 0.000 0.433 453 K N 1.048 121.374 120.400 -0.125 0.000 2.001 453 K HA -0.097 4.223 4.320 0.000 0.000 0.208 453 K C 1.882 178.495 176.600 0.022 0.000 1.048 453 K CA 1.118 57.334 56.287 -0.119 0.000 0.932 453 K CB -1.272 31.064 32.500 -0.273 0.000 0.715 453 K HN 0.204 nan 8.250 nan 0.000 0.437 454 W N 1.363 122.684 121.300 0.035 0.000 2.358 454 W HA -0.042 4.618 4.660 0.000 0.000 0.303 454 W C 2.160 178.732 176.519 0.089 0.000 1.208 454 W CA 1.208 58.629 57.345 0.126 0.000 1.274 454 W CB -0.515 28.981 29.460 0.060 0.000 1.138 454 W HN 0.386 nan 8.180 nan 0.000 0.515 455 K N 0.366 120.901 120.400 0.226 0.000 2.089 455 K HA -0.232 4.088 4.320 0.000 0.000 0.210 455 K C 2.336 178.983 176.600 0.078 0.000 1.048 455 K CA 2.692 59.039 56.287 0.100 0.000 0.926 455 K CB -0.405 32.119 32.500 0.040 0.000 0.714 455 K HN 0.133 nan 8.250 nan 0.000 0.448 456 K N 0.782 121.225 120.400 0.072 0.000 2.314 456 K HA 0.018 4.338 4.320 0.000 0.000 0.198 456 K C 2.011 178.622 176.600 0.019 0.000 1.045 456 K CA 1.385 57.693 56.287 0.035 0.000 0.988 456 K CB -0.745 31.765 32.500 0.016 0.000 0.783 456 K HN 0.447 nan 8.250 nan 0.000 0.484 457 E N -0.791 119.439 120.200 0.050 0.000 2.190 457 E HA 0.163 4.513 4.350 0.000 0.000 0.191 457 E C 0.222 176.626 176.600 -0.327 0.000 0.978 457 E CA 0.635 56.965 56.400 -0.117 0.000 0.839 457 E CB -0.132 29.540 29.700 -0.046 0.000 0.787 457 E HN 0.751 nan 8.360 nan 0.000 0.473 458 Y N 0.817 121.181 120.300 0.106 0.000 2.658 458 Y HA 0.341 4.891 4.550 0.000 0.000 0.362 458 Y C -2.360 173.521 175.900 -0.031 0.000 1.017 458 Y CA -2.742 55.391 58.100 0.054 0.000 1.134 458 Y CB 1.474 39.940 38.460 0.009 0.000 1.144 458 Y HN 0.162 nan 8.280 nan 0.000 0.655 459 P HA 0.127 nan 4.420 nan 0.000 0.284 459 P C -0.454 176.913 177.300 0.111 0.000 1.292 459 P CA -0.517 62.596 63.100 0.021 0.000 0.800 459 P CB 1.301 33.031 31.700 0.050 0.000 1.188 460 Y N -0.220 120.170 120.300 0.150 0.000 2.937 460 Y HA 0.221 4.771 4.550 0.000 0.000 0.364 460 Y C 1.383 177.464 175.900 0.302 0.000 1.164 460 Y CA -0.951 57.278 58.100 0.214 0.000 2.025 460 Y CB -0.658 37.923 38.460 0.201 0.000 2.155 460 Y HN 0.314 nan 8.280 nan 0.000 0.409 461 A N 2.112 125.135 122.820 0.338 0.000 2.386 461 A HA 0.502 4.822 4.320 0.000 0.000 0.248 461 A C -0.783 176.762 177.584 -0.066 0.000 1.082 461 A CA -0.024 52.097 52.037 0.141 0.000 0.789 461 A CB 0.161 19.309 19.000 0.245 0.000 1.025 461 A HN 0.671 nan 8.150 nan 0.000 0.490 462 Y N -1.754 118.178 120.300 -0.613 0.000 2.687 462 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 462 Y C -0.874 174.458 175.900 -0.946 0.000 1.189 462 Y CA -1.724 55.615 58.100 -1.267 0.000 1.097 462 Y CB 0.647 38.772 38.460 -0.558 0.000 1.342 462 Y HN 0.615 nan 8.280 nan 0.000 0.461 463 M N 3.202 122.425 119.600 -0.627 0.000 2.513 463 M HA 0.208 4.688 4.480 0.000 0.000 0.341 463 M C -0.624 175.684 176.300 0.012 0.000 1.689 463 M CA 0.516 55.814 55.300 -0.004 0.000 1.202 463 M CB -0.488 32.249 32.600 0.229 0.000 1.996 463 M HN 0.694 nan 8.290 nan 0.000 0.458 464 E N 2.626 122.760 120.200 -0.109 0.000 2.342 464 E HA 0.178 4.528 4.350 0.000 0.000 0.257 464 E C -0.467 176.129 176.600 -0.006 0.000 1.150 464 E CA -0.665 55.690 56.400 -0.075 0.000 0.926 464 E CB 0.551 30.131 29.700 -0.200 0.000 1.074 464 E HN 0.549 nan 8.360 nan 0.000 0.449 465 E N 0.924 121.123 120.200 -0.002 0.000 2.413 465 E HA 0.042 4.392 4.350 0.000 0.000 0.263 465 E C -0.432 176.165 176.600 -0.005 0.000 1.015 465 E CA 0.344 56.742 56.400 -0.003 0.000 0.916 465 E CB 0.569 30.261 29.700 -0.013 0.000 0.947 465 E HN 0.394 nan 8.360 nan 0.000 0.440 466 T N -0.221 114.335 114.554 0.004 0.000 2.908 466 T HA 0.526 4.876 4.350 0.000 0.000 0.290 466 T C -2.630 172.072 174.700 0.003 0.000 1.034 466 T CA -2.863 59.240 62.100 0.005 0.000 1.010 466 T CB 1.557 70.434 68.868 0.015 0.000 1.068 466 T HN 0.039 nan 8.240 nan 0.000 0.481 467 P HA 0.242 nan 4.420 nan 0.000 0.255 467 P C 1.121 178.424 177.300 0.004 0.000 1.173 467 P CA 1.503 64.603 63.100 0.001 0.000 0.780 467 P CB -0.226 31.474 31.700 -0.000 0.000 0.758 468 G N 2.216 111.018 108.800 0.003 0.000 2.232 468 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 468 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 468 G C 0.591 175.497 174.900 0.009 0.000 0.996 468 G CA 0.213 45.316 45.100 0.006 0.000 0.626 468 G HN 0.723 nan 8.290 nan 0.000 0.509 469 S N 0.179 115.886 115.700 0.011 0.000 2.633 469 S HA 0.649 5.119 4.470 0.000 0.000 0.257 469 S C 0.444 175.050 174.600 0.010 0.000 1.265 469 S CA 0.308 58.517 58.200 0.016 0.000 0.980 469 S CB 1.020 64.233 63.200 0.020 0.000 1.017 469 S HN 0.547 nan 8.310 nan 0.000 0.577 470 K N -0.184 120.223 120.400 0.011 0.000 2.106 470 K HA 0.464 4.784 4.320 0.000 0.000 0.246 470 K C -0.324 176.266 176.600 -0.016 0.000 0.987 470 K CA -0.659 55.629 56.287 0.002 0.000 0.904 470 K CB 0.654 33.161 32.500 0.012 0.000 1.071 470 K HN 0.531 nan 8.250 nan 0.000 0.453 471 I N 2.458 123.010 120.570 -0.029 0.000 2.710 471 I HA -0.049 4.121 4.170 0.000 0.000 0.286 471 I C 0.455 176.519 176.117 -0.087 0.000 1.181 471 I CA 0.169 61.437 61.300 -0.054 0.000 1.430 471 I CB 0.187 38.151 38.000 -0.060 0.000 1.367 471 I HN 0.187 nan 8.210 nan 0.000 0.577 472 K N 8.733 129.062 120.400 -0.119 0.000 2.201 472 K HA 0.252 4.572 4.320 0.000 0.000 0.278 472 K C -1.543 174.849 176.600 -0.346 0.000 1.027 472 K CA -2.038 54.120 56.287 -0.216 0.000 0.909 472 K CB 1.078 33.480 32.500 -0.164 0.000 1.062 472 K HN 0.291 nan 8.250 nan 0.000 0.465 473 P HA -0.204 nan 4.420 nan 0.000 0.216 473 P C 0.634 177.557 177.300 -0.629 0.000 1.150 473 P CA 1.507 64.299 63.100 -0.514 0.000 0.837 473 P CB 0.503 31.800 31.700 -0.670 0.000 0.786 474 Q N -0.402 118.768 119.800 -1.050 0.000 2.084 474 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 474 Q C 2.371 177.917 176.000 -0.756 0.000 0.978 474 Q CA 2.262 57.370 55.803 -1.158 0.000 0.844 474 Q CB -1.574 25.853 28.738 -2.187 0.000 0.898 474 Q HN 0.256 nan 8.270 nan 0.000 0.426 475 T N 0.053 114.295 114.554 -0.519 0.000 2.788 475 T HA -0.111 4.239 4.350 0.000 0.000 0.268 475 T C 1.910 176.506 174.700 -0.173 0.000 1.044 475 T CA 1.277 63.240 62.100 -0.229 0.000 1.139 475 T CB -0.280 68.521 68.868 -0.112 0.000 0.867 475 T HN 0.056 nan 8.240 nan 0.000 0.454 476 V N 1.995 121.805 119.914 -0.173 0.000 2.343 476 V HA -0.152 3.968 4.120 0.000 0.000 0.247 476 V C 2.487 178.561 176.094 -0.033 0.000 1.051 476 V CA 1.214 63.459 62.300 -0.091 0.000 1.036 476 V CB -0.647 31.125 31.823 -0.084 0.000 0.654 476 V HN 0.433 nan 8.190 nan 0.000 0.451 477 I N -0.303 120.253 120.570 -0.023 0.000 2.226 477 I HA -0.156 4.014 4.170 0.000 0.000 0.245 477 I C 2.506 178.637 176.117 0.023 0.000 1.100 477 I CA 1.482 62.850 61.300 0.114 0.000 1.374 477 I CB -1.340 36.775 38.000 0.190 0.000 1.057 477 I HN 0.326 nan 8.210 nan 0.000 0.413 478 K N 1.581 121.935 120.400 -0.077 0.000 1.987 478 K HA -0.194 4.126 4.320 0.000 0.000 0.216 478 K C 2.029 178.535 176.600 -0.156 0.000 1.051 478 K CA 1.540 57.756 56.287 -0.119 0.000 0.942 478 K CB -0.601 31.830 32.500 -0.115 0.000 0.722 478 K HN 0.386 nan 8.250 nan 0.000 0.444 479 K N 0.749 121.081 120.400 -0.113 0.000 2.009 479 K HA -0.163 4.157 4.320 0.000 0.000 0.210 479 K C 2.217 178.752 176.600 -0.109 0.000 1.049 479 K CA 1.219 57.445 56.287 -0.101 0.000 0.929 479 K CB -0.468 31.994 32.500 -0.064 0.000 0.714 479 K HN -0.011 nan 8.250 nan 0.000 0.440 480 L N 1.448 122.642 121.223 -0.048 0.000 2.081 480 L HA -0.225 4.115 4.340 0.000 0.000 0.212 480 L C 2.405 179.168 176.870 -0.179 0.000 1.080 480 L CA 1.751 56.604 54.840 0.021 0.000 0.754 480 L CB -0.785 41.395 42.059 0.201 0.000 0.893 480 L HN 0.120 nan 8.230 nan 0.000 0.433 481 S N -0.757 114.636 115.700 -0.511 0.000 2.353 481 S HA -0.303 4.167 4.470 0.000 0.000 0.222 481 S C 2.213 176.358 174.600 -0.758 0.000 1.035 481 S CA 1.950 59.359 58.200 -1.318 0.000 1.025 481 S CB -0.346 62.061 63.200 -1.322 0.000 0.902 481 S HN 0.589 nan 8.310 nan 0.000 0.440 482 K N 0.205 120.338 120.400 -0.446 0.000 2.025 482 K HA -0.048 4.272 4.320 0.000 0.000 0.207 482 K C 1.978 178.462 176.600 -0.193 0.000 1.049 482 K CA 1.582 57.697 56.287 -0.286 0.000 0.933 482 K CB -0.337 32.044 32.500 -0.199 0.000 0.714 482 K HN 0.308 nan 8.250 nan 0.000 0.438 483 V N 1.367 121.195 119.914 -0.144 0.000 2.392 483 V HA -0.272 3.848 4.120 0.000 0.000 0.249 483 V C 2.399 178.459 176.094 -0.058 0.000 1.059 483 V CA 2.083 64.340 62.300 -0.071 0.000 1.051 483 V CB -0.752 31.058 31.823 -0.021 0.000 0.658 483 V HN 0.498 nan 8.190 nan 0.000 0.455 484 A N 0.158 122.934 122.820 -0.072 0.000 2.016 484 A HA -0.177 4.143 4.320 0.000 0.000 0.217 484 A C 2.049 179.607 177.584 -0.043 0.000 1.162 484 A CA 1.755 53.786 52.037 -0.009 0.000 0.662 484 A CB -0.676 18.395 19.000 0.118 0.000 0.812 484 A HN 0.603 nan 8.150 nan 0.000 0.450 485 N N 0.379 119.002 118.700 -0.128 0.000 2.300 485 N HA -0.098 4.642 4.740 0.000 0.000 0.179 485 N C 0.529 175.995 175.510 -0.074 0.000 1.016 485 N CA 1.303 54.283 53.050 -0.117 0.000 0.876 485 N CB -0.156 38.216 38.487 -0.193 0.000 0.979 485 N HN 0.290 nan 8.380 nan 0.000 0.432 486 D N -1.079 119.277 120.400 -0.072 0.000 2.352 486 D HA -0.034 4.606 4.640 0.000 0.000 0.232 486 D C 1.246 177.529 176.300 -0.028 0.000 1.055 486 D CA 0.687 54.658 54.000 -0.049 0.000 0.891 486 D CB -0.164 40.607 40.800 -0.050 0.000 0.897 486 D HN 0.525 nan 8.370 nan 0.000 0.529 487 T N -3.652 110.889 114.554 -0.021 0.000 3.051 487 T HA 0.212 4.562 4.350 0.000 0.000 0.255 487 T C 1.806 176.507 174.700 0.003 0.000 1.085 487 T CA 0.735 62.831 62.100 -0.007 0.000 1.109 487 T CB 0.305 69.173 68.868 -0.001 0.000 0.921 487 T HN 0.144 nan 8.240 nan 0.000 0.488 488 G N 1.853 110.655 108.800 0.002 0.000 2.168 488 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 488 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 488 G C 0.188 175.109 174.900 0.034 0.000 0.977 488 G CA 0.258 45.366 45.100 0.013 0.000 0.659 488 G HN 0.713 nan 8.290 nan 0.000 0.533 489 R N -0.420 120.104 120.500 0.041 0.000 2.596 489 R HA 0.469 4.809 4.340 0.000 0.000 0.267 489 R C 0.147 176.510 176.300 0.105 0.000 1.026 489 R CA -0.872 55.272 56.100 0.074 0.000 1.087 489 R CB 0.673 31.011 30.300 0.063 0.000 1.132 489 R HN 0.329 nan 8.270 nan 0.000 0.531 490 H N 1.693 120.797 119.070 0.056 0.000 2.878 490 H HA 0.145 4.701 4.556 0.000 0.000 0.290 490 H C -1.035 174.351 175.328 0.096 0.000 1.065 490 H CA -0.049 56.045 56.048 0.078 0.000 1.477 490 H CB 0.530 30.334 29.762 0.070 0.000 1.484 490 H HN 0.121 nan 8.280 nan 0.000 0.504 491 V N 8.173 127.979 119.914 -0.179 0.000 2.427 491 V HA 0.289 4.409 4.120 0.000 0.000 0.286 491 V C 0.556 176.639 176.094 -0.019 0.000 1.034 491 V CA -0.639 61.658 62.300 -0.004 0.000 0.893 491 V CB 1.492 33.396 31.823 0.134 0.000 0.982 491 V HN 0.624 nan 8.190 nan 0.000 0.452 492 I N 4.560 125.187 120.570 0.096 0.000 2.465 492 I HA 0.545 4.715 4.170 0.000 0.000 0.291 492 I C -0.812 175.362 176.117 0.094 0.000 1.014 492 I CA -0.797 60.580 61.300 0.129 0.000 1.093 492 I CB 2.222 40.320 38.000 0.164 0.000 1.267 492 I HN 0.278 nan 8.210 nan 0.000 0.431 493 V N 4.313 124.295 119.914 0.114 0.000 2.495 493 V HA 0.566 4.686 4.120 0.000 0.000 0.298 493 V C 0.140 176.277 176.094 0.071 0.000 1.031 493 V CA -0.444 61.895 62.300 0.065 0.000 0.871 493 V CB 2.021 33.833 31.823 -0.018 0.000 0.988 493 V HN 0.890 nan 8.190 nan 0.000 0.432 494 T N 0.561 115.127 114.554 0.021 0.000 2.930 494 T HA 0.930 5.280 4.350 0.000 0.000 0.290 494 T C -0.269 174.449 174.700 0.031 0.000 1.052 494 T CA -0.318 61.760 62.100 -0.037 0.000 1.017 494 T CB 2.235 71.049 68.868 -0.089 0.000 1.137 494 T HN 0.922 nan 8.240 nan 0.000 0.511 495 T N -2.097 112.484 114.554 0.046 0.000 2.762 495 T HA 0.772 5.122 4.350 0.000 0.000 0.301 495 T C 0.490 175.311 174.700 0.202 0.000 1.299 495 T CA -0.409 61.785 62.100 0.157 0.000 1.005 495 T CB 1.226 70.212 68.868 0.197 0.000 1.377 495 T HN 1.026 nan 8.240 nan 0.000 0.504 496 G N -0.375 108.667 108.800 0.403 0.000 2.714 496 G HA2 0.610 4.570 3.960 0.000 0.000 0.197 496 G HA3 0.610 4.570 3.960 0.000 0.000 0.197 496 G C -1.024 173.986 174.900 0.183 0.000 1.449 496 G CA -0.689 44.611 45.100 0.333 0.000 1.065 496 G HN 0.909 nan 8.290 nan 0.000 0.575 497 V N -0.101 119.879 119.914 0.110 0.000 2.588 497 V HA 0.805 4.925 4.120 0.000 0.000 0.304 497 V C 0.660 176.648 176.094 -0.177 0.000 1.042 497 V CA 0.691 62.927 62.300 -0.106 0.000 0.877 497 V CB 0.740 32.511 31.823 -0.088 0.000 0.996 497 V HN 1.709 nan 8.190 nan 0.000 0.425 498 G N 3.607 112.197 108.800 -0.351 0.000 2.302 498 G HA2 -0.017 3.943 3.960 0.000 0.000 0.264 498 G HA3 -0.017 3.943 3.960 0.000 0.000 0.264 498 G C 0.064 174.666 174.900 -0.497 0.000 1.335 498 G CA 0.053 44.960 45.100 -0.322 0.000 0.982 498 G HN 0.443 nan 8.290 nan 0.000 0.473 499 Q N -0.761 118.753 119.800 -0.478 0.000 2.030 499 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 499 Q C 2.253 177.759 176.000 -0.824 0.000 0.986 499 Q CA 2.518 57.799 55.803 -0.871 0.000 0.843 499 Q CB -0.335 27.805 28.738 -0.996 0.000 0.904 499 Q HN 0.861 nan 8.270 nan 0.000 0.420 500 H N -0.084 118.863 119.070 -0.205 0.000 2.460 500 H HA -0.160 4.396 4.556 0.000 0.000 0.297 500 H C 1.926 177.298 175.328 0.074 0.000 1.103 500 H CA 1.672 57.802 56.048 0.137 0.000 1.292 500 H CB -0.321 29.522 29.762 0.135 0.000 1.376 500 H HN 0.301 nan 8.280 nan 0.000 0.531 501 Q N -0.079 119.314 119.800 -0.678 0.000 2.083 501 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 501 Q C 1.758 177.690 176.000 -0.114 0.000 0.969 501 Q CA 1.405 57.019 55.803 -0.315 0.000 0.838 501 Q CB 0.103 28.588 28.738 -0.422 0.000 0.900 501 Q HN 0.472 nan 8.270 nan 0.000 0.436 502 M N -0.758 118.672 119.600 -0.284 0.000 2.123 502 M HA -0.136 4.344 4.480 0.000 0.000 0.263 502 M C 1.828 178.033 176.300 -0.158 0.000 1.069 502 M CA 1.031 56.173 55.300 -0.265 0.000 1.133 502 M CB -1.076 31.212 32.600 -0.520 0.000 1.356 502 M HN 0.389 nan 8.290 nan 0.000 0.415 503 W N 0.704 121.934 121.300 -0.117 0.000 2.374 503 W HA -0.045 4.615 4.660 0.000 0.000 0.288 503 W C 2.642 179.168 176.519 0.013 0.000 1.218 503 W CA 1.435 58.732 57.345 -0.080 0.000 1.245 503 W CB -1.371 28.087 29.460 -0.003 0.000 1.126 503 W HN 0.291 nan 8.180 nan 0.000 0.545 504 A N 0.504 123.499 122.820 0.292 0.000 1.898 504 A HA 0.001 4.321 4.320 0.000 0.000 0.216 504 A C 2.254 179.999 177.584 0.268 0.000 1.181 504 A CA 2.585 54.800 52.037 0.297 0.000 0.620 504 A CB -1.029 18.153 19.000 0.303 0.000 0.819 504 A HN 0.109 nan 8.150 nan 0.000 0.442 505 A N -0.791 122.119 122.820 0.151 0.000 1.969 505 A HA -0.137 4.184 4.320 0.000 0.000 0.218 505 A C 2.132 179.802 177.584 0.144 0.000 1.169 505 A CA 1.536 53.605 52.037 0.054 0.000 0.635 505 A CB -0.411 18.580 19.000 -0.016 0.000 0.810 505 A HN 0.672 nan 8.150 nan 0.000 0.445 506 Q N -1.075 118.679 119.800 -0.077 0.000 2.008 506 Q HA -0.069 4.271 4.340 0.000 0.000 0.196 506 Q C 1.311 177.142 176.000 -0.281 0.000 0.973 506 Q CA 1.127 56.676 55.803 -0.423 0.000 0.826 506 Q CB -0.251 27.768 28.738 -1.198 0.000 0.894 506 Q HN 0.739 nan 8.270 nan 0.000 0.439 507 H N -1.378 117.681 119.070 -0.019 0.000 2.547 507 H HA 0.019 4.575 4.556 0.000 0.000 0.274 507 H C -0.297 175.056 175.328 0.043 0.000 1.024 507 H CA 0.271 56.338 56.048 0.033 0.000 1.155 507 H CB -0.046 29.700 29.762 -0.025 0.000 1.344 507 H HN 0.278 nan 8.280 nan 0.000 0.598 508 W N 1.572 122.793 121.300 -0.131 0.000 2.606 508 W HA 0.221 4.881 4.660 0.000 0.000 0.332 508 W C -0.738 175.361 176.519 -0.700 0.000 1.052 508 W CA -0.638 56.426 57.345 -0.468 0.000 1.223 508 W CB 1.681 30.698 29.460 -0.737 0.000 1.383 508 W HN -0.270 nan 8.180 nan 0.000 0.524 509 T N 5.494 119.639 114.554 -0.681 0.000 2.727 509 T HA 0.160 4.510 4.350 0.000 0.000 0.298 509 T C -0.777 173.703 174.700 -0.368 0.000 0.942 509 T CA 0.166 62.020 62.100 -0.411 0.000 0.997 509 T CB -0.029 68.647 68.868 -0.319 0.000 0.917 509 T HN 0.223 nan 8.240 nan 0.000 0.487 510 W N 2.962 124.364 121.300 0.169 0.000 2.390 510 W HA 0.509 5.169 4.660 0.000 0.000 0.312 510 W C 1.260 177.813 176.519 0.056 0.000 1.123 510 W CA -0.956 56.473 57.345 0.140 0.000 1.202 510 W CB 1.057 30.555 29.460 0.063 0.000 1.251 510 W HN 0.578 nan 8.180 nan 0.000 0.511 511 R N 0.988 121.636 120.500 0.247 0.000 2.562 511 R HA 0.134 4.474 4.340 0.000 0.000 0.191 511 R C -0.086 176.279 176.300 0.108 0.000 0.835 511 R CA -0.214 55.952 56.100 0.110 0.000 1.036 511 R CB 0.201 30.525 30.300 0.040 0.000 1.437 511 R HN 0.454 nan 8.270 nan 0.000 0.654 512 N N 3.582 122.370 118.700 0.146 0.000 2.487 512 N HA 0.282 5.022 4.740 0.000 0.000 0.292 512 N C -2.635 172.954 175.510 0.132 0.000 1.108 512 N CA -1.598 51.530 53.050 0.131 0.000 0.956 512 N CB 1.548 40.112 38.487 0.129 0.000 1.176 512 N HN -0.075 nan 8.380 nan 0.000 0.484 513 P HA 0.069 nan 4.420 nan 0.000 0.279 513 P C -0.782 176.499 177.300 -0.032 0.000 1.252 513 P CA 0.241 63.279 63.100 -0.104 0.000 0.811 513 P CB 0.610 32.166 31.700 -0.241 0.000 1.035 514 H N -0.683 118.444 119.070 0.095 0.000 2.862 514 H HA -0.100 4.456 4.556 0.000 0.000 0.290 514 H C 0.707 176.112 175.328 0.129 0.000 1.211 514 H CA 1.401 57.499 56.048 0.083 0.000 1.140 514 H CB -2.702 27.105 29.762 0.075 0.000 1.341 514 H HN 0.618 nan 8.280 nan 0.000 0.392 515 T N -3.926 110.745 114.554 0.196 0.000 3.040 515 T HA 0.251 4.601 4.350 0.000 0.000 0.266 515 T C 0.085 174.934 174.700 0.249 0.000 1.005 515 T CA -0.247 61.989 62.100 0.226 0.000 0.906 515 T CB 0.331 69.340 68.868 0.235 0.000 1.082 515 T HN 0.124 nan 8.240 nan 0.000 0.531 516 F N 2.431 122.301 119.950 -0.132 0.000 2.434 516 F HA 0.652 5.179 4.527 0.000 0.000 0.355 516 F C -1.318 174.365 175.800 -0.195 0.000 1.115 516 F CA -2.783 55.009 58.000 -0.347 0.000 1.010 516 F CB 0.932 39.354 39.000 -0.963 0.000 1.234 516 F HN 0.040 nan 8.300 nan 0.000 0.439 517 I N 5.713 126.058 120.570 -0.374 0.000 2.371 517 I HA 0.326 4.496 4.170 0.000 0.000 0.282 517 I C -0.120 175.787 176.117 -0.350 0.000 1.031 517 I CA -0.264 60.860 61.300 -0.294 0.000 1.180 517 I CB 1.498 39.442 38.000 -0.093 0.000 1.336 517 I HN 0.503 nan 8.210 nan 0.000 0.467 518 T N 3.261 117.530 114.554 -0.474 0.000 2.900 518 T HA 0.286 4.636 4.350 0.000 0.000 0.303 518 T C -0.740 173.721 174.700 -0.398 0.000 1.142 518 T CA -0.427 61.455 62.100 -0.363 0.000 1.007 518 T CB 1.985 70.424 68.868 -0.715 0.000 1.156 518 T HN 0.403 nan 8.240 nan 0.000 0.490 519 S N 1.950 117.316 115.700 -0.555 0.000 2.400 519 S HA 0.496 4.966 4.470 0.000 0.000 0.295 519 S C 1.151 175.525 174.600 -0.377 0.000 1.113 519 S CA 0.094 57.872 58.200 -0.703 0.000 1.064 519 S CB -0.127 62.514 63.200 -0.931 0.000 0.990 519 S HN 0.864 nan 8.310 nan 0.000 0.502 520 G N 3.968 112.589 108.800 -0.298 0.000 2.662 520 G HA2 0.192 4.152 3.960 0.000 0.000 0.207 520 G HA3 0.192 4.152 3.960 0.000 0.000 0.207 520 G C 1.300 176.104 174.900 -0.161 0.000 1.154 520 G CA 0.419 45.400 45.100 -0.199 0.000 0.837 520 G HN 0.787 nan 8.290 nan 0.000 0.580 521 G N 0.992 109.700 108.800 -0.152 0.000 2.459 521 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 521 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 521 G C 1.694 176.532 174.900 -0.104 0.000 1.183 521 G CA 1.276 46.309 45.100 -0.111 0.000 0.776 521 G HN 0.367 nan 8.290 nan 0.000 0.552 522 L N 0.278 121.427 121.223 -0.122 0.000 2.354 522 L HA 0.407 4.747 4.340 0.000 0.000 0.212 522 L C 1.686 178.476 176.870 -0.133 0.000 1.091 522 L CA 1.456 56.233 54.840 -0.106 0.000 0.828 522 L CB -0.166 41.842 42.059 -0.085 0.000 0.973 522 L HN 0.500 nan 8.230 nan 0.000 0.461 523 G N 1.002 109.694 108.800 -0.180 0.000 2.370 523 G HA2 -0.257 3.703 3.960 0.000 0.000 0.295 523 G HA3 -0.257 3.703 3.960 0.000 0.000 0.295 523 G C 0.108 174.913 174.900 -0.158 0.000 1.045 523 G CA 0.467 45.459 45.100 -0.180 0.000 1.199 523 G HN 0.324 nan 8.290 nan 0.000 0.513 524 T N 2.469 116.907 114.554 -0.192 0.000 2.739 524 T HA 0.478 4.828 4.350 0.000 0.000 0.298 524 T C 1.240 175.879 174.700 -0.102 0.000 0.929 524 T CA -0.143 61.877 62.100 -0.133 0.000 1.014 524 T CB 0.601 69.394 68.868 -0.124 0.000 0.914 524 T HN 0.441 nan 8.240 nan 0.000 0.509 525 M N 2.280 121.846 119.600 -0.058 0.000 2.249 525 M HA 0.312 4.792 4.480 0.000 0.000 0.340 525 M C 1.522 177.808 176.300 -0.024 0.000 1.166 525 M CA 0.989 56.279 55.300 -0.017 0.000 1.115 525 M CB 0.266 32.862 32.600 -0.007 0.000 1.606 525 M HN 0.979 nan 8.290 nan 0.000 0.448 526 G N 1.386 110.185 108.800 -0.001 0.000 2.175 526 G HA2 -0.319 3.642 3.960 0.000 0.000 0.244 526 G HA3 -0.319 3.642 3.960 0.000 0.000 0.244 526 G C 0.335 175.183 174.900 -0.086 0.000 0.982 526 G CA 0.413 45.492 45.100 -0.036 0.000 0.641 526 G HN 0.832 nan 8.290 nan 0.000 0.527 527 Y N 1.585 121.719 120.300 -0.278 0.000 2.242 527 Y HA 0.185 4.735 4.550 0.000 0.000 0.291 527 Y C 2.547 178.329 175.900 -0.196 0.000 1.137 527 Y CA 2.334 60.184 58.100 -0.416 0.000 1.181 527 Y CB -0.559 37.669 38.460 -0.388 0.000 0.989 527 Y HN 0.237 nan 8.280 nan 0.000 0.527 528 G N 1.043 109.806 108.800 -0.062 0.000 2.631 528 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 528 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 528 G C 1.606 176.445 174.900 -0.102 0.000 1.214 528 G CA 1.486 46.542 45.100 -0.073 0.000 0.785 528 G HN 0.458 nan 8.290 nan 0.000 0.596 529 L N 2.512 123.725 121.223 -0.017 0.000 1.976 529 L HA 0.026 4.366 4.340 0.000 0.000 0.209 529 L C 0.424 177.269 176.870 -0.041 0.000 1.071 529 L CA 2.472 57.327 54.840 0.024 0.000 0.746 529 L CB -1.145 40.973 42.059 0.098 0.000 0.890 529 L HN 0.196 nan 8.230 nan 0.000 0.432 530 P HA -0.175 nan 4.420 nan 0.000 0.218 530 P C 1.369 178.574 177.300 -0.159 0.000 1.148 530 P CA 2.101 65.161 63.100 -0.067 0.000 0.822 530 P CB -0.181 31.516 31.700 -0.005 0.000 0.784 531 A N 0.601 123.209 122.820 -0.354 0.000 1.930 531 A HA -0.015 4.305 4.320 0.000 0.000 0.217 531 A C 2.528 179.982 177.584 -0.218 0.000 1.175 531 A CA 2.008 53.769 52.037 -0.461 0.000 0.627 531 A CB -1.483 16.911 19.000 -1.009 0.000 0.815 531 A HN 0.234 nan 8.150 nan 0.000 0.443 532 A N 0.173 122.906 122.820 -0.146 0.000 1.877 532 A HA -0.099 4.221 4.320 0.000 0.000 0.216 532 A C 2.117 179.708 177.584 0.012 0.000 1.186 532 A CA 1.534 53.545 52.037 -0.043 0.000 0.620 532 A CB -0.643 18.354 19.000 -0.007 0.000 0.822 532 A HN 0.494 nan 8.150 nan 0.000 0.443 533 I N -0.281 120.303 120.570 0.024 0.000 2.163 533 I HA -0.246 3.924 4.170 0.000 0.000 0.243 533 I C 2.719 178.916 176.117 0.132 0.000 1.085 533 I CA 1.294 62.644 61.300 0.083 0.000 1.347 533 I CB -0.744 37.314 38.000 0.095 0.000 1.044 533 I HN 0.412 nan 8.210 nan 0.000 0.408 534 G N 0.357 109.207 108.800 0.083 0.000 2.422 534 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 534 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 534 G C 1.854 176.875 174.900 0.202 0.000 1.146 534 G CA 0.844 46.025 45.100 0.136 0.000 0.769 534 G HN 0.504 nan 8.290 nan 0.000 0.547 535 A N 0.229 123.099 122.820 0.084 0.000 1.873 535 A HA -0.077 4.243 4.320 0.000 0.000 0.215 535 A C 2.312 179.960 177.584 0.108 0.000 1.186 535 A CA 2.216 54.297 52.037 0.072 0.000 0.616 535 A CB -0.497 18.522 19.000 0.031 0.000 0.823 535 A HN 0.398 nan 8.150 nan 0.000 0.442 536 Q N -0.026 119.840 119.800 0.110 0.000 2.096 536 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 536 Q C 1.826 177.908 176.000 0.136 0.000 0.982 536 Q CA 2.156 58.024 55.803 0.108 0.000 0.850 536 Q CB -0.608 28.186 28.738 0.093 0.000 0.901 536 Q HN 0.354 nan 8.270 nan 0.000 0.422 537 V N 0.488 120.523 119.914 0.201 0.000 2.407 537 V HA -0.254 3.866 4.120 0.000 0.000 0.248 537 V C 2.209 178.470 176.094 0.280 0.000 1.055 537 V CA 1.663 64.103 62.300 0.234 0.000 1.049 537 V CB -1.200 30.802 31.823 0.298 0.000 0.662 537 V HN 0.512 nan 8.190 nan 0.000 0.455 538 A N -0.697 122.298 122.820 0.291 0.000 1.873 538 A HA -0.075 4.245 4.320 0.000 0.000 0.215 538 A C 1.426 179.032 177.584 0.037 0.000 1.186 538 A CA 1.209 53.310 52.037 0.106 0.000 0.616 538 A CB -0.067 18.831 19.000 -0.169 0.000 0.823 538 A HN 0.401 nan 8.150 nan 0.000 0.442 539 K N -0.407 120.017 120.400 0.040 0.000 2.606 539 K HA 0.312 4.632 4.320 0.000 0.000 0.196 539 K C -2.510 174.117 176.600 0.045 0.000 1.048 539 K CA -1.995 54.299 56.287 0.012 0.000 1.017 539 K CB 0.915 33.408 32.500 -0.012 0.000 1.413 539 K HN 0.112 nan 8.250 nan 0.000 0.568 540 P HA -0.169 nan 4.420 nan 0.000 0.218 540 P C 0.950 178.276 177.300 0.044 0.000 1.146 540 P CA 1.172 64.304 63.100 0.053 0.000 0.813 540 P CB 0.541 32.270 31.700 0.049 0.000 0.778 541 E N -1.006 119.214 120.200 0.033 0.000 2.318 541 E HA 0.057 4.407 4.350 0.000 0.000 0.193 541 E C 0.502 177.139 176.600 0.061 0.000 0.998 541 E CA 0.241 56.663 56.400 0.036 0.000 0.859 541 E CB -0.349 29.363 29.700 0.020 0.000 0.812 541 E HN 0.097 nan 8.360 nan 0.000 0.492 542 S N 0.194 115.945 115.700 0.084 0.000 2.584 542 S HA 0.142 4.612 4.470 0.000 0.000 0.270 542 S C -0.188 174.483 174.600 0.118 0.000 1.346 542 S CA -0.510 57.789 58.200 0.164 0.000 1.018 542 S CB 0.589 63.957 63.200 0.280 0.000 0.899 542 S HN 0.221 nan 8.310 nan 0.000 0.542 543 L N 3.428 124.722 121.223 0.118 0.000 2.268 543 L HA 0.424 4.764 4.340 0.000 0.000 0.289 543 L C -0.973 175.939 176.870 0.070 0.000 1.064 543 L CA -0.122 54.755 54.840 0.061 0.000 0.824 543 L CB 0.194 42.279 42.059 0.044 0.000 1.202 543 L HN 0.360 nan 8.230 nan 0.000 0.433 544 V N 7.187 127.132 119.914 0.052 0.000 2.385 544 V HA 0.390 4.510 4.120 0.000 0.000 0.269 544 V C 0.420 176.535 176.094 0.034 0.000 1.043 544 V CA -0.250 62.084 62.300 0.056 0.000 0.906 544 V CB 0.852 32.710 31.823 0.058 0.000 0.995 544 V HN 0.598 nan 8.190 nan 0.000 0.467 545 I N 3.952 124.550 120.570 0.047 0.000 2.441 545 I HA 0.438 4.608 4.170 0.000 0.000 0.295 545 I C -0.704 175.452 176.117 0.064 0.000 0.994 545 I CA -0.466 60.874 61.300 0.067 0.000 1.144 545 I CB 2.150 40.210 38.000 0.101 0.000 1.314 545 I HN 0.565 nan 8.210 nan 0.000 0.445 546 D N 7.262 127.716 120.400 0.090 0.000 2.453 546 D HA 0.383 5.023 4.640 0.000 0.000 0.238 546 D C -0.699 175.635 176.300 0.056 0.000 1.088 546 D CA -0.292 53.743 54.000 0.059 0.000 0.854 546 D CB 0.893 41.720 40.800 0.046 0.000 1.076 546 D HN 0.294 nan 8.370 nan 0.000 0.533 547 I N 3.658 124.272 120.570 0.073 0.000 2.308 547 I HA 0.246 4.416 4.170 0.000 0.000 0.293 547 I C 0.260 176.390 176.117 0.021 0.000 1.078 547 I CA -0.297 61.049 61.300 0.076 0.000 1.292 547 I CB 0.646 38.747 38.000 0.169 0.000 1.423 547 I HN 0.315 nan 8.210 nan 0.000 0.493 548 D N 4.192 124.464 120.400 -0.214 0.000 2.450 548 D HA 0.579 5.219 4.640 0.000 0.000 0.238 548 D C -0.183 175.587 176.300 -0.884 0.000 1.020 548 D CA -0.213 53.486 54.000 -0.501 0.000 1.010 548 D CB 2.683 43.337 40.800 -0.243 0.000 1.342 548 D HN 0.538 nan 8.370 nan 0.000 0.530 549 G N -0.358 107.841 108.800 -1.003 0.000 2.471 549 G HA2 0.271 4.231 3.960 0.000 0.000 0.332 549 G HA3 0.271 4.231 3.960 0.000 0.000 0.332 549 G C 0.748 175.537 174.900 -0.186 0.000 1.176 549 G CA -0.444 44.357 45.100 -0.498 0.000 0.949 549 G HN 0.481 nan 8.290 nan 0.000 0.488 550 D N 0.364 120.729 120.400 -0.060 0.000 2.117 550 D HA -0.135 4.505 4.640 0.000 0.000 0.198 550 D C 2.320 178.740 176.300 0.200 0.000 0.982 550 D CA 1.250 55.302 54.000 0.087 0.000 0.828 550 D CB -0.552 40.400 40.800 0.254 0.000 0.967 550 D HN 0.370 nan 8.370 nan 0.000 0.464 551 A N 1.021 123.921 122.820 0.133 0.000 1.877 551 A HA -0.129 4.191 4.320 0.000 0.000 0.216 551 A C 2.536 180.180 177.584 0.100 0.000 1.186 551 A CA 2.005 54.110 52.037 0.113 0.000 0.620 551 A CB -0.772 18.269 19.000 0.068 0.000 0.822 551 A HN 0.252 nan 8.150 nan 0.000 0.443 552 S N -1.057 114.701 115.700 0.096 0.000 2.359 552 S HA -0.164 4.306 4.470 0.000 0.000 0.224 552 S C 1.680 176.335 174.600 0.091 0.000 1.035 552 S CA 1.586 59.839 58.200 0.088 0.000 1.018 552 S CB -0.549 62.729 63.200 0.130 0.000 0.876 552 S HN 0.587 nan 8.310 nan 0.000 0.448 553 F N 3.377 123.292 119.950 -0.058 0.000 2.091 553 F HA -0.164 4.363 4.527 0.000 0.000 0.299 553 F C 2.059 177.868 175.800 0.015 0.000 1.103 553 F CA 1.342 59.303 58.000 -0.063 0.000 1.228 553 F CB -0.666 38.229 39.000 -0.175 0.000 0.984 553 F HN 0.165 nan 8.300 nan 0.000 0.477 554 N N 0.154 118.892 118.700 0.063 0.000 2.258 554 N HA -0.212 4.528 4.740 0.000 0.000 0.187 554 N C 1.938 177.391 175.510 -0.095 0.000 1.012 554 N CA 1.563 54.612 53.050 -0.003 0.000 0.870 554 N CB -0.286 38.267 38.487 0.111 0.000 0.977 554 N HN 0.379 nan 8.380 nan 0.000 0.434 555 M N 0.015 119.568 119.600 -0.079 0.000 2.086 555 M HA -0.105 4.375 4.480 0.000 0.000 0.261 555 M C 1.409 177.626 176.300 -0.138 0.000 1.067 555 M CA 1.501 56.749 55.300 -0.087 0.000 1.116 555 M CB -0.780 31.787 32.600 -0.055 0.000 1.348 555 M HN 0.192 nan 8.290 nan 0.000 0.407 556 T N -2.461 111.981 114.554 -0.187 0.000 3.288 556 T HA 0.288 4.638 4.350 0.000 0.000 0.293 556 T C 1.201 175.734 174.700 -0.279 0.000 1.008 556 T CA -0.382 61.604 62.100 -0.189 0.000 0.929 556 T CB -0.682 68.118 68.868 -0.113 0.000 1.152 556 T HN 0.460 nan 8.240 nan 0.000 0.517 557 L N -0.694 120.243 121.223 -0.477 0.000 2.447 557 L HA 0.030 4.370 4.340 0.000 0.000 0.225 557 L C 2.076 178.791 176.870 -0.257 0.000 1.148 557 L CA 1.580 56.017 54.840 -0.671 0.000 0.808 557 L CB -1.365 40.126 42.059 -0.947 0.000 0.928 557 L HN 0.288 nan 8.230 nan 0.000 0.448 558 T N 0.178 114.642 114.554 -0.149 0.000 2.929 558 T HA -0.114 4.236 4.350 0.000 0.000 0.271 558 T C 1.550 176.249 174.700 -0.003 0.000 1.085 558 T CA 1.315 63.388 62.100 -0.046 0.000 1.125 558 T CB -0.269 68.590 68.868 -0.015 0.000 0.874 558 T HN 0.460 nan 8.240 nan 0.000 0.494 559 E N 0.906 121.096 120.200 -0.017 0.000 2.516 559 E HA 0.038 4.388 4.350 0.000 0.000 0.199 559 E C 1.810 178.444 176.600 0.057 0.000 1.069 559 E CA -0.012 56.409 56.400 0.034 0.000 0.876 559 E CB -0.266 29.452 29.700 0.030 0.000 0.843 559 E HN 0.387 nan 8.360 nan 0.000 0.530 560 L N 1.192 122.447 121.223 0.052 0.000 2.012 560 L HA -0.206 4.134 4.340 0.000 0.000 0.210 560 L C 2.362 179.290 176.870 0.096 0.000 1.073 560 L CA 2.056 56.957 54.840 0.102 0.000 0.748 560 L CB -1.063 41.074 42.059 0.129 0.000 0.891 560 L HN 0.144 nan 8.230 nan 0.000 0.431 561 S N -2.797 112.954 115.700 0.084 0.000 2.447 561 S HA -0.122 4.348 4.470 0.000 0.000 0.233 561 S C 2.009 176.662 174.600 0.090 0.000 1.006 561 S CA 1.167 59.417 58.200 0.084 0.000 0.957 561 S CB -0.521 62.727 63.200 0.079 0.000 0.773 561 S HN 0.381 nan 8.310 nan 0.000 0.507 562 S N 1.972 117.729 115.700 0.096 0.000 2.428 562 S HA 0.218 4.688 4.470 0.000 0.000 0.230 562 S C 2.249 176.909 174.600 0.101 0.000 1.014 562 S CA 0.781 59.045 58.200 0.107 0.000 0.957 562 S CB -0.583 62.687 63.200 0.118 0.000 0.784 562 S HN 0.776 nan 8.310 nan 0.000 0.499 563 A N 1.239 124.116 122.820 0.096 0.000 1.873 563 A HA -0.009 4.311 4.320 0.000 0.000 0.215 563 A C 2.302 179.936 177.584 0.083 0.000 1.186 563 A CA 1.320 53.412 52.037 0.092 0.000 0.616 563 A CB -0.847 18.210 19.000 0.095 0.000 0.823 563 A HN 0.331 nan 8.150 nan 0.000 0.442 564 V N 0.125 120.087 119.914 0.081 0.000 2.261 564 V HA -0.326 3.794 4.120 0.000 0.000 0.246 564 V C 2.748 178.882 176.094 0.067 0.000 1.047 564 V CA 2.351 64.694 62.300 0.071 0.000 1.015 564 V CB -0.899 30.966 31.823 0.071 0.000 0.642 564 V HN 0.784 nan 8.190 nan 0.000 0.446 565 Q N 0.027 119.870 119.800 0.073 0.000 2.124 565 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 565 Q C 2.027 178.069 176.000 0.070 0.000 0.977 565 Q CA 1.842 57.688 55.803 0.072 0.000 0.850 565 Q CB -0.239 28.548 28.738 0.082 0.000 0.901 565 Q HN 0.640 nan 8.270 nan 0.000 0.429 566 A N -0.344 122.521 122.820 0.075 0.000 2.208 566 A HA 0.249 4.569 4.320 0.000 0.000 0.209 566 A C 1.441 179.061 177.584 0.060 0.000 1.161 566 A CA 0.792 52.870 52.037 0.068 0.000 0.782 566 A CB -0.429 18.619 19.000 0.079 0.000 0.816 566 A HN 0.629 nan 8.150 nan 0.000 0.477 567 G N 0.074 108.910 108.800 0.060 0.000 2.176 567 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 567 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 567 G C 0.309 175.242 174.900 0.056 0.000 1.024 567 G CA 0.670 45.801 45.100 0.053 0.000 0.755 567 G HN 1.468 nan 8.290 nan 0.000 0.507 568 T N -0.909 113.684 114.554 0.065 0.000 2.781 568 T HA 0.638 4.988 4.350 0.000 0.000 0.305 568 T C -1.491 173.245 174.700 0.060 0.000 1.001 568 T CA -1.631 60.510 62.100 0.068 0.000 0.950 568 T CB 2.402 71.321 68.868 0.085 0.000 0.955 568 T HN 0.129 nan 8.240 nan 0.000 0.471 569 P HA 0.118 nan 4.420 nan 0.000 0.238 569 P C 0.669 177.982 177.300 0.022 0.000 1.714 569 P CA -0.329 62.790 63.100 0.032 0.000 0.908 569 P CB -0.673 31.039 31.700 0.020 0.000 1.893 570 V N -1.441 118.498 119.914 0.041 0.000 2.872 570 V HA 0.220 4.340 4.120 0.000 0.000 0.307 570 V C 0.333 176.444 176.094 0.029 0.000 1.072 570 V CA -0.231 62.092 62.300 0.039 0.000 1.148 570 V CB 0.217 32.077 31.823 0.062 0.000 0.954 570 V HN 0.004 nan 8.190 nan 0.000 0.490 571 K N 5.055 125.456 120.400 0.002 0.000 2.293 571 K HA 0.568 4.888 4.320 0.000 0.000 0.267 571 K C -0.835 175.922 176.600 0.263 0.000 1.010 571 K CA -0.573 55.709 56.287 -0.009 0.000 0.875 571 K CB 1.505 33.733 32.500 -0.453 0.000 1.106 571 K HN 0.616 nan 8.250 nan 0.000 0.450 572 I N 4.222 125.002 120.570 0.350 0.000 2.312 572 I HA 0.278 4.448 4.170 0.000 0.000 0.290 572 I C -0.139 175.984 176.117 0.010 0.000 1.008 572 I CA -1.098 60.291 61.300 0.147 0.000 1.226 572 I CB 0.716 38.714 38.000 -0.005 0.000 1.371 572 I HN 0.390 nan 8.210 nan 0.000 0.468 573 L N 8.409 129.593 121.223 -0.065 0.000 2.287 573 L HA 0.584 4.924 4.340 0.000 0.000 0.287 573 L C -0.642 176.022 176.870 -0.343 0.000 1.022 573 L CA -0.019 54.651 54.840 -0.283 0.000 0.814 573 L CB 1.050 43.034 42.059 -0.124 0.000 1.217 573 L HN 0.389 nan 8.230 nan 0.000 0.420 574 I N 6.640 126.938 120.570 -0.453 0.000 2.359 574 I HA 0.248 4.418 4.170 0.000 0.000 0.284 574 I C -0.525 175.397 176.117 -0.325 0.000 1.018 574 I CA -0.466 60.530 61.300 -0.507 0.000 1.173 574 I CB 1.220 38.721 38.000 -0.832 0.000 1.326 574 I HN 0.463 nan 8.210 nan 0.000 0.462 575 L N 6.117 127.203 121.223 -0.228 0.000 2.401 575 L HA 0.184 4.524 4.340 0.000 0.000 0.283 575 L C 0.368 177.200 176.870 -0.063 0.000 1.151 575 L CA -0.189 54.593 54.840 -0.097 0.000 0.942 575 L CB -0.417 41.653 42.059 0.019 0.000 1.283 575 L HN 0.546 nan 8.230 nan 0.000 0.442 576 N N 2.943 121.612 118.700 -0.052 0.000 2.415 576 N HA 0.009 4.749 4.740 0.000 0.000 0.250 576 N C 0.520 176.075 175.510 0.076 0.000 1.127 576 N CA -0.199 52.873 53.050 0.036 0.000 0.945 576 N CB 0.526 39.078 38.487 0.109 0.000 1.196 576 N HN 0.484 nan 8.380 nan 0.000 0.499 577 N N 1.949 120.707 118.700 0.097 0.000 2.203 577 N HA 0.042 4.782 4.740 0.000 0.000 0.207 577 N C -0.677 174.907 175.510 0.123 0.000 1.130 577 N CA -0.197 52.918 53.050 0.108 0.000 0.861 577 N CB -0.187 38.377 38.487 0.129 0.000 1.005 577 N HN 0.487 nan 8.380 nan 0.000 0.507 578 E N 0.052 120.334 120.200 0.138 0.000 2.360 578 E HA -0.282 4.068 4.350 0.000 0.000 0.238 578 E C -0.806 175.884 176.600 0.150 0.000 1.186 578 E CA 1.099 57.593 56.400 0.158 0.000 0.719 578 E CB -1.678 28.118 29.700 0.161 0.000 1.236 578 E HN 0.897 nan 8.360 nan 0.000 0.386 579 E N -1.385 118.854 120.200 0.065 0.000 2.422 579 E HA 0.266 4.616 4.350 0.000 0.000 0.280 579 E C -0.977 175.576 176.600 -0.079 0.000 1.091 579 E CA -0.964 55.375 56.400 -0.101 0.000 0.849 579 E CB 0.761 30.341 29.700 -0.201 0.000 1.353 579 E HN 0.043 nan 8.360 nan 0.000 0.449 580 Q N 0.956 120.661 119.800 -0.159 0.000 3.006 580 Q HA 0.193 4.533 4.340 0.000 0.000 0.260 580 Q C 1.069 177.032 176.000 -0.060 0.000 1.356 580 Q CA 0.261 56.021 55.803 -0.072 0.000 1.070 580 Q CB 0.730 29.422 28.738 -0.076 0.000 1.507 580 Q HN 0.801 nan 8.270 nan 0.000 0.568 581 G N 1.896 110.684 108.800 -0.020 0.000 2.703 581 G HA2 -0.387 3.573 3.960 0.000 0.000 0.222 581 G HA3 -0.387 3.573 3.960 0.000 0.000 0.222 581 G C 1.246 176.148 174.900 0.004 0.000 1.183 581 G CA 1.275 46.375 45.100 -0.000 0.000 0.775 581 G HN 0.462 nan 8.290 nan 0.000 0.615 582 M N 0.196 119.781 119.600 -0.025 0.000 2.149 582 M HA -0.013 4.467 4.480 0.000 0.000 0.261 582 M C 2.587 178.964 176.300 0.128 0.000 1.064 582 M CA 1.196 56.513 55.300 0.028 0.000 1.102 582 M CB -0.328 32.239 32.600 -0.055 0.000 1.369 582 M HN 0.096 nan 8.290 nan 0.000 0.408 583 V N -0.536 119.405 119.914 0.045 0.000 2.323 583 V HA -0.235 3.885 4.120 0.000 0.000 0.244 583 V C 2.386 178.592 176.094 0.186 0.000 1.041 583 V CA 2.091 64.432 62.300 0.068 0.000 1.025 583 V CB -1.862 29.954 31.823 -0.011 0.000 0.656 583 V HN 0.677 nan 8.190 nan 0.000 0.451 584 T N -1.050 113.578 114.554 0.125 0.000 2.759 584 T HA -0.357 3.993 4.350 0.000 0.000 0.269 584 T C 1.845 176.734 174.700 0.316 0.000 1.042 584 T CA 1.970 64.192 62.100 0.204 0.000 1.140 584 T CB -0.450 68.373 68.868 -0.075 0.000 0.864 584 T HN 0.547 nan 8.240 nan 0.000 0.455 585 Q N -0.593 119.364 119.800 0.262 0.000 2.084 585 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 585 Q C 1.889 178.084 176.000 0.325 0.000 0.978 585 Q CA 1.505 57.467 55.803 0.265 0.000 0.844 585 Q CB -0.313 28.567 28.738 0.237 0.000 0.898 585 Q HN 0.711 nan 8.270 nan 0.000 0.426 586 W N 0.855 122.293 121.300 0.229 0.000 2.467 586 W HA -0.012 4.648 4.660 0.000 0.000 0.275 586 W C 2.144 178.930 176.519 0.446 0.000 1.239 586 W CA 0.829 58.392 57.345 0.363 0.000 1.266 586 W CB 0.058 29.648 29.460 0.216 0.000 1.112 586 W HN 0.296 nan 8.180 nan 0.000 0.576 587 Q N -0.826 119.278 119.800 0.506 0.000 2.172 587 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 587 Q C 2.187 178.269 176.000 0.137 0.000 0.964 587 Q CA 1.544 57.572 55.803 0.374 0.000 0.855 587 Q CB -0.232 28.652 28.738 0.243 0.000 0.918 587 Q HN 0.108 nan 8.270 nan 0.000 0.444 588 S N 0.662 116.423 115.700 0.102 0.000 2.371 588 S HA -0.032 4.438 4.470 0.000 0.000 0.224 588 S C 1.883 176.247 174.600 -0.393 0.000 1.029 588 S CA 0.769 58.794 58.200 -0.292 0.000 0.978 588 S CB -0.022 63.154 63.200 -0.040 0.000 0.833 588 S HN 0.253 nan 8.310 nan 0.000 0.466 589 L N -0.655 120.458 121.223 -0.182 0.000 2.068 589 L HA 0.080 4.420 4.340 0.000 0.000 0.204 589 L C 1.547 178.062 176.870 -0.592 0.000 1.076 589 L CA 1.222 55.810 54.840 -0.421 0.000 0.753 589 L CB -0.250 41.469 42.059 -0.567 0.000 0.910 589 L HN 0.287 nan 8.230 nan 0.000 0.439 590 F N -2.828 117.020 119.950 -0.170 0.000 2.720 590 F HA 0.107 4.634 4.527 0.000 0.000 0.301 590 F C 0.492 175.960 175.800 -0.553 0.000 1.103 590 F CA -0.199 57.599 58.000 -0.336 0.000 1.291 590 F CB 0.189 38.966 39.000 -0.372 0.000 1.086 590 F HN -0.088 nan 8.300 nan 0.000 0.592 591 Y N 0.200 120.555 120.300 0.092 0.000 2.634 591 Y HA 0.263 4.813 4.550 0.000 0.000 0.292 591 Y C 0.043 175.913 175.900 -0.050 0.000 0.996 591 Y CA -1.431 56.689 58.100 0.035 0.000 1.165 591 Y CB -0.810 37.682 38.460 0.053 0.000 1.194 591 Y HN 0.064 nan 8.280 nan 0.000 0.585 592 E N 0.108 120.312 120.200 0.005 0.000 2.165 592 E HA -0.327 4.023 4.350 0.000 0.000 0.203 592 E C -0.700 175.961 176.600 0.103 0.000 1.335 592 E CA 1.026 57.462 56.400 0.060 0.000 0.708 592 E CB -1.681 28.063 29.700 0.074 0.000 1.105 592 E HN 0.814 nan 8.360 nan 0.000 0.346 593 H N -2.433 116.547 119.070 -0.151 0.000 2.791 593 H HA -0.189 4.367 4.556 0.000 0.000 0.302 593 H C -0.056 174.815 175.328 -0.762 0.000 1.198 593 H CA 1.383 57.143 56.048 -0.480 0.000 1.145 593 H CB -1.328 28.321 29.762 -0.188 0.000 1.385 593 H HN 0.327 nan 8.280 nan 0.000 0.409 594 R N 1.053 121.315 120.500 -0.397 0.000 2.565 594 R HA 0.206 4.546 4.340 0.000 0.000 0.286 594 R C -0.660 175.480 176.300 -0.266 0.000 1.256 594 R CA -0.387 55.566 56.100 -0.245 0.000 1.238 594 R CB 0.287 30.564 30.300 -0.038 0.000 1.153 594 R HN 0.330 nan 8.270 nan 0.000 0.553 595 Y N 0.834 121.199 120.300 0.110 0.000 2.616 595 Y HA 0.038 4.588 4.550 0.000 0.000 0.350 595 Y C 0.913 176.828 175.900 0.026 0.000 1.119 595 Y CA -0.333 57.822 58.100 0.091 0.000 1.467 595 Y CB 0.680 39.249 38.460 0.183 0.000 1.287 595 Y HN 0.334 nan 8.280 nan 0.000 0.504 596 S N 4.713 120.438 115.700 0.043 0.000 2.409 596 S HA 0.132 4.602 4.470 0.000 0.000 0.308 596 S C 0.017 174.571 174.600 -0.077 0.000 1.080 596 S CA -0.442 57.675 58.200 -0.138 0.000 1.081 596 S CB -0.428 62.702 63.200 -0.118 0.000 1.009 596 S HN 0.797 nan 8.310 nan 0.000 0.502 597 H N 1.873 121.017 119.070 0.124 0.000 2.791 597 H HA -0.121 4.435 4.556 0.000 0.000 0.302 597 H C 0.903 176.267 175.328 0.060 0.000 1.198 597 H CA 1.254 57.359 56.048 0.094 0.000 1.145 597 H CB -2.458 27.332 29.762 0.048 0.000 1.385 597 H HN 0.711 nan 8.280 nan 0.000 0.409 598 T N -3.287 111.336 114.554 0.114 0.000 3.134 598 T HA 0.226 4.576 4.350 0.000 0.000 0.260 598 T C 0.294 174.797 174.700 -0.328 0.000 1.027 598 T CA -0.151 61.897 62.100 -0.087 0.000 0.913 598 T CB 0.231 69.015 68.868 -0.140 0.000 1.046 598 T HN 0.433 nan 8.240 nan 0.000 0.553 599 H N 2.681 121.794 119.070 0.071 0.000 2.887 599 H HA 0.439 4.995 4.556 0.000 0.000 0.300 599 H C -0.153 175.230 175.328 0.091 0.000 1.038 599 H CA -0.950 55.140 56.048 0.071 0.000 1.352 599 H CB 0.905 30.722 29.762 0.091 0.000 1.473 599 H HN 0.192 nan 8.280 nan 0.000 0.503 600 Q N 2.225 122.113 119.800 0.147 0.000 2.193 600 Q HA 0.278 4.618 4.340 0.000 0.000 0.246 600 Q C -0.660 175.404 176.000 0.106 0.000 0.959 600 Q CA -1.317 54.556 55.803 0.117 0.000 0.904 600 Q CB 2.057 30.846 28.738 0.085 0.000 1.238 600 Q HN 0.499 nan 8.270 nan 0.000 0.469 601 L N 1.888 123.155 121.223 0.073 0.000 2.315 601 L HA 0.306 4.646 4.340 0.000 0.000 0.283 601 L C -0.707 176.168 176.870 0.008 0.000 1.089 601 L CA 0.298 55.163 54.840 0.041 0.000 0.833 601 L CB -0.186 41.889 42.059 0.027 0.000 1.170 601 L HN 0.640 nan 8.230 nan 0.000 0.442 602 N N 6.317 125.001 118.700 -0.027 0.000 2.524 602 N HA 0.432 5.172 4.740 0.000 0.000 0.283 602 N C -2.246 173.098 175.510 -0.277 0.000 1.142 602 N CA -1.215 51.748 53.050 -0.144 0.000 0.984 602 N CB 0.643 39.018 38.487 -0.187 0.000 1.155 602 N HN 0.566 nan 8.380 nan 0.000 0.467 603 P HA 0.057 nan 4.420 nan 0.000 0.279 603 P C -1.119 175.883 177.300 -0.497 0.000 1.276 603 P CA -0.349 62.568 63.100 -0.304 0.000 0.801 603 P CB 0.654 32.255 31.700 -0.164 0.000 1.127 604 D N 0.409 120.655 120.400 -0.257 0.000 2.342 604 D HA 0.027 4.667 4.640 0.000 0.000 0.260 604 D C 0.839 177.068 176.300 -0.118 0.000 1.278 604 D CA -0.107 53.777 54.000 -0.192 0.000 0.910 604 D CB -0.142 40.617 40.800 -0.069 0.000 1.079 604 D HN 0.184 nan 8.370 nan 0.000 0.496 605 F N 2.660 122.637 119.950 0.045 0.000 2.202 605 F HA -0.206 4.321 4.527 0.000 0.000 0.301 605 F C 2.061 177.880 175.800 0.032 0.000 1.082 605 F CA 0.134 58.164 58.000 0.049 0.000 1.313 605 F CB 0.001 38.988 39.000 -0.023 0.000 1.024 605 F HN 0.391 nan 8.300 nan 0.000 0.495 606 I N 0.429 121.105 120.570 0.177 0.000 2.233 606 I HA -0.222 3.948 4.170 0.000 0.000 0.243 606 I C 2.102 178.275 176.117 0.094 0.000 1.093 606 I CA 1.458 62.824 61.300 0.110 0.000 1.380 606 I CB -0.723 37.319 38.000 0.069 0.000 1.067 606 I HN -0.048 nan 8.210 nan 0.000 0.413 607 K N -0.158 120.285 120.400 0.072 0.000 2.147 607 K HA -0.167 4.153 4.320 0.000 0.000 0.205 607 K C 2.059 178.706 176.600 0.078 0.000 1.049 607 K CA 1.150 57.472 56.287 0.058 0.000 0.936 607 K CB -0.404 32.115 32.500 0.033 0.000 0.722 607 K HN 0.162 nan 8.250 nan 0.000 0.446 608 L N 1.196 122.484 121.223 0.108 0.000 2.017 608 L HA -0.126 4.214 4.340 0.000 0.000 0.208 608 L C 2.227 179.190 176.870 0.156 0.000 1.073 608 L CA 1.873 56.797 54.840 0.141 0.000 0.745 608 L CB -0.754 41.438 42.059 0.220 0.000 0.894 608 L HN 0.103 nan 8.230 nan 0.000 0.432 609 A N -0.620 122.305 122.820 0.175 0.000 1.883 609 A HA -0.277 4.043 4.320 0.000 0.000 0.217 609 A C 2.194 179.846 177.584 0.114 0.000 1.186 609 A CA 2.090 54.220 52.037 0.155 0.000 0.624 609 A CB -0.802 18.277 19.000 0.133 0.000 0.822 609 A HN 0.636 nan 8.150 nan 0.000 0.444 610 E N -0.511 119.745 120.200 0.094 0.000 2.077 610 E HA -0.107 4.243 4.350 0.000 0.000 0.193 610 E C 2.286 178.927 176.600 0.069 0.000 0.989 610 E CA 0.985 57.429 56.400 0.074 0.000 0.800 610 E CB -0.292 29.445 29.700 0.061 0.000 0.746 610 E HN 0.629 nan 8.360 nan 0.000 0.452 611 A N 0.801 123.664 122.820 0.071 0.000 1.972 611 A HA -0.148 4.172 4.320 0.000 0.000 0.219 611 A C 2.023 179.648 177.584 0.068 0.000 1.169 611 A CA 1.104 53.179 52.037 0.063 0.000 0.635 611 A CB -0.187 18.849 19.000 0.060 0.000 0.810 611 A HN 0.141 nan 8.150 nan 0.000 0.446 612 M N -1.670 117.979 119.600 0.083 0.000 2.558 612 M HA 0.112 4.592 4.480 0.000 0.000 0.255 612 M C 1.411 177.758 176.300 0.079 0.000 1.113 612 M CA 1.119 56.470 55.300 0.085 0.000 1.097 612 M CB -0.607 32.057 32.600 0.106 0.000 1.426 612 M HN 0.789 nan 8.290 nan 0.000 0.488 613 G N 1.103 109.948 108.800 0.075 0.000 2.131 613 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 613 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 613 G C -0.396 174.547 174.900 0.071 0.000 1.000 613 G CA -0.334 44.807 45.100 0.067 0.000 0.680 613 G HN 0.341 nan 8.290 nan 0.000 0.514 614 L N -0.396 120.877 121.223 0.082 0.000 2.286 614 L HA 0.719 5.059 4.340 0.000 0.000 0.265 614 L C 0.578 177.497 176.870 0.082 0.000 1.012 614 L CA -1.187 53.704 54.840 0.086 0.000 0.818 614 L CB 1.205 43.327 42.059 0.105 0.000 1.337 614 L HN 0.148 nan 8.230 nan 0.000 0.438 615 K N -0.045 120.405 120.400 0.084 0.000 2.234 615 K HA 0.607 4.927 4.320 0.000 0.000 0.282 615 K C -0.385 176.269 176.600 0.089 0.000 1.039 615 K CA -0.275 56.060 56.287 0.081 0.000 0.928 615 K CB 0.802 33.351 32.500 0.082 0.000 1.039 615 K HN 0.793 nan 8.250 nan 0.000 0.470 616 G N 4.426 113.271 108.800 0.075 0.000 2.470 616 G HA2 0.581 4.541 3.960 0.000 0.000 0.320 616 G HA3 0.581 4.541 3.960 0.000 0.000 0.320 616 G C -1.182 173.745 174.900 0.046 0.000 1.245 616 G CA -0.722 44.416 45.100 0.064 0.000 0.935 616 G HN 0.533 nan 8.290 nan 0.000 0.476 617 L N 1.354 122.588 121.223 0.019 0.000 2.401 617 L HA 0.711 5.051 4.340 0.000 0.000 0.266 617 L C -0.020 176.825 176.870 -0.042 0.000 0.991 617 L CA -1.027 53.811 54.840 -0.004 0.000 0.818 617 L CB 2.843 44.902 42.059 0.001 0.000 1.321 617 L HN 0.538 nan 8.230 nan 0.000 0.413 618 R N 1.400 121.883 120.500 -0.027 0.000 2.744 618 R HA 0.843 5.183 4.340 0.000 0.000 0.279 618 R C -1.985 174.294 176.300 -0.035 0.000 0.977 618 R CA -0.550 55.531 56.100 -0.031 0.000 0.906 618 R CB 2.511 32.813 30.300 0.004 0.000 1.197 618 R HN 0.426 nan 8.270 nan 0.000 0.463 619 V N 4.425 124.312 119.914 -0.046 0.000 2.577 619 V HA 0.349 4.469 4.120 0.000 0.000 0.303 619 V C 0.017 176.094 176.094 -0.028 0.000 1.042 619 V CA -0.673 61.603 62.300 -0.040 0.000 0.872 619 V CB 1.814 33.601 31.823 -0.060 0.000 0.998 619 V HN 0.909 nan 8.190 nan 0.000 0.423 620 K N 1.915 122.305 120.400 -0.016 0.000 2.380 620 K HA 0.329 4.650 4.320 0.000 0.000 0.200 620 K C 0.227 176.820 176.600 -0.011 0.000 1.201 620 K CA -0.007 56.275 56.287 -0.009 0.000 0.916 620 K CB 0.678 33.178 32.500 -0.001 0.000 1.187 620 K HN 0.450 nan 8.250 nan 0.000 0.498 621 K N 1.735 122.128 120.400 -0.011 0.000 2.143 621 K HA 0.173 4.493 4.320 0.000 0.000 0.272 621 K C 0.717 177.307 176.600 -0.017 0.000 1.001 621 K CA -0.171 56.109 56.287 -0.011 0.000 0.915 621 K CB 1.367 33.863 32.500 -0.007 0.000 1.047 621 K HN 0.061 nan 8.250 nan 0.000 0.458 622 Q N 1.364 121.154 119.800 -0.017 0.000 2.124 622 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 622 Q C 1.084 177.073 176.000 -0.019 0.000 0.977 622 Q CA 1.625 57.415 55.803 -0.021 0.000 0.850 622 Q CB -0.005 28.721 28.738 -0.020 0.000 0.901 622 Q HN 0.506 nan 8.270 nan 0.000 0.429 623 E N 1.095 121.286 120.200 -0.014 0.000 2.171 623 E HA -0.214 4.136 4.350 0.000 0.000 0.197 623 E C 1.004 177.597 176.600 -0.011 0.000 0.997 623 E CA 1.591 57.984 56.400 -0.012 0.000 0.810 623 E CB -0.077 29.618 29.700 -0.008 0.000 0.738 623 E HN 0.592 nan 8.360 nan 0.000 0.467 624 E N -0.160 120.033 120.200 -0.012 0.000 2.558 624 E HA 0.083 4.433 4.350 0.000 0.000 0.205 624 E C 1.306 177.898 176.600 -0.013 0.000 1.006 624 E CA -0.180 56.215 56.400 -0.010 0.000 0.961 624 E CB 0.067 29.764 29.700 -0.007 0.000 1.044 624 E HN 0.122 nan 8.360 nan 0.000 0.465 625 L N 1.807 123.018 121.223 -0.020 0.000 2.093 625 L HA -0.104 4.236 4.340 0.000 0.000 0.208 625 L C 1.569 178.429 176.870 -0.016 0.000 1.085 625 L CA 1.969 56.793 54.840 -0.026 0.000 0.755 625 L CB -0.246 41.792 42.059 -0.036 0.000 0.904 625 L HN 0.024 nan 8.230 nan 0.000 0.435 626 D N -0.064 120.328 120.400 -0.013 0.000 2.117 626 D HA -0.144 4.496 4.640 0.000 0.000 0.198 626 D C 2.124 178.428 176.300 0.006 0.000 0.982 626 D CA 1.483 55.479 54.000 -0.007 0.000 0.828 626 D CB -0.048 40.745 40.800 -0.013 0.000 0.967 626 D HN 0.508 nan 8.370 nan 0.000 0.464 627 A N 1.679 124.503 122.820 0.006 0.000 1.873 627 A HA -0.167 4.153 4.320 0.000 0.000 0.215 627 A C 2.119 179.721 177.584 0.031 0.000 1.186 627 A CA 1.207 53.254 52.037 0.015 0.000 0.616 627 A CB -0.210 18.796 19.000 0.010 0.000 0.823 627 A HN -0.022 nan 8.150 nan 0.000 0.442 628 K N 0.003 120.417 120.400 0.024 0.000 2.032 628 K HA -0.083 4.237 4.320 0.000 0.000 0.209 628 K C 1.932 178.585 176.600 0.089 0.000 1.048 628 K CA 1.269 57.577 56.287 0.036 0.000 0.927 628 K CB -0.863 31.632 32.500 -0.008 0.000 0.712 628 K HN 0.554 nan 8.250 nan 0.000 0.441 629 L N 1.286 122.554 121.223 0.076 0.000 2.042 629 L HA -0.260 4.080 4.340 0.000 0.000 0.210 629 L C 2.951 179.922 176.870 0.168 0.000 1.076 629 L CA 2.229 57.159 54.840 0.150 0.000 0.749 629 L CB -0.863 41.247 42.059 0.086 0.000 0.893 629 L HN 0.254 nan 8.230 nan 0.000 0.432 630 K N 0.492 120.947 120.400 0.091 0.000 2.002 630 K HA -0.245 4.075 4.320 0.000 0.000 0.209 630 K C 1.926 178.569 176.600 0.072 0.000 1.048 630 K CA 1.803 58.126 56.287 0.061 0.000 0.930 630 K CB -1.020 31.500 32.500 0.033 0.000 0.714 630 K HN 0.550 nan 8.250 nan 0.000 0.438 631 E N -1.026 119.226 120.200 0.086 0.000 2.077 631 E HA -0.170 4.180 4.350 0.000 0.000 0.193 631 E C 1.952 178.631 176.600 0.132 0.000 0.989 631 E CA 1.286 57.738 56.400 0.087 0.000 0.800 631 E CB -0.269 29.480 29.700 0.080 0.000 0.746 631 E HN 0.523 nan 8.360 nan 0.000 0.452 632 F N 1.352 121.306 119.950 0.007 0.000 2.043 632 F HA -0.233 4.294 4.527 0.000 0.000 0.297 632 F C 2.025 177.836 175.800 0.018 0.000 1.121 632 F CA 1.710 59.715 58.000 0.009 0.000 1.199 632 F CB -0.765 38.238 39.000 0.004 0.000 0.968 632 F HN -0.076 nan 8.300 nan 0.000 0.478 633 V N -0.352 119.448 119.914 -0.189 0.000 2.358 633 V HA -0.241 3.879 4.120 0.000 0.000 0.246 633 V C 2.450 178.452 176.094 -0.152 0.000 1.047 633 V CA 1.990 64.118 62.300 -0.288 0.000 1.035 633 V CB -1.028 30.726 31.823 -0.114 0.000 0.658 633 V HN 0.377 nan 8.190 nan 0.000 0.452 634 S N -0.815 114.849 115.700 -0.060 0.000 2.447 634 S HA -0.085 4.385 4.470 0.000 0.000 0.233 634 S C 1.090 175.673 174.600 -0.029 0.000 1.006 634 S CA 0.590 58.772 58.200 -0.031 0.000 0.957 634 S CB -0.377 62.822 63.200 -0.002 0.000 0.773 634 S HN 0.663 nan 8.310 nan 0.000 0.507 635 T N 3.328 117.862 114.554 -0.033 0.000 2.946 635 T HA 0.313 4.663 4.350 0.000 0.000 0.312 635 T C 0.222 174.908 174.700 -0.023 0.000 1.066 635 T CA 0.255 62.347 62.100 -0.012 0.000 1.138 635 T CB 0.337 69.211 68.868 0.010 0.000 1.014 635 T HN 0.403 nan 8.240 nan 0.000 0.544 636 K N 1.623 122.022 120.400 -0.001 0.000 2.234 636 K HA 0.662 4.982 4.320 0.000 0.000 0.277 636 K C 0.638 177.245 176.600 0.011 0.000 1.038 636 K CA -0.127 56.161 56.287 0.002 0.000 0.888 636 K CB 0.520 33.025 32.500 0.009 0.000 1.091 636 K HN 1.379 nan 8.250 nan 0.000 0.467 637 G N 2.219 111.025 108.800 0.009 0.000 2.566 637 G HA2 -0.063 3.897 3.960 0.000 0.000 0.599 637 G HA3 -0.063 3.897 3.960 0.000 0.000 0.599 637 G C -2.968 171.946 174.900 0.024 0.000 1.292 637 G CA -0.388 44.726 45.100 0.022 0.000 0.922 637 G HN 0.810 nan 8.290 nan 0.000 0.514 638 P HA 0.491 nan 4.420 nan 0.000 0.271 638 P C -0.418 176.929 177.300 0.078 0.000 1.216 638 P CA 0.079 63.215 63.100 0.059 0.000 0.771 638 P CB 1.794 33.538 31.700 0.074 0.000 0.864 639 V N 4.648 124.626 119.914 0.106 0.000 3.012 639 V HA 0.558 4.678 4.120 0.000 0.000 0.307 639 V C -1.607 174.652 176.094 0.275 0.000 1.166 639 V CA -1.141 61.263 62.300 0.173 0.000 0.974 639 V CB 2.381 34.315 31.823 0.184 0.000 1.040 639 V HN 0.481 nan 8.190 nan 0.000 0.428 640 L N 5.838 127.179 121.223 0.198 0.000 2.356 640 L HA 0.770 5.110 4.340 0.000 0.000 0.277 640 L C -1.647 175.172 176.870 -0.084 0.000 0.996 640 L CA -0.749 54.130 54.840 0.066 0.000 0.822 640 L CB 1.649 43.698 42.059 -0.016 0.000 1.256 640 L HN 0.769 nan 8.230 nan 0.000 0.413 641 L N 4.833 125.817 121.223 -0.400 0.000 2.319 641 L HA 0.499 4.839 4.340 0.000 0.000 0.281 641 L C -0.726 175.869 176.870 -0.458 0.000 1.005 641 L CA 0.080 54.584 54.840 -0.561 0.000 0.828 641 L CB 1.602 42.909 42.059 -1.253 0.000 1.227 641 L HN 0.665 nan 8.230 nan 0.000 0.415 642 E N 4.460 124.492 120.200 -0.280 0.000 2.134 642 E HA 0.464 4.814 4.350 0.000 0.000 0.278 642 E C -1.632 174.872 176.600 -0.160 0.000 0.959 642 E CA -0.581 55.684 56.400 -0.225 0.000 0.783 642 E CB 1.579 31.236 29.700 -0.071 0.000 1.095 642 E HN 0.546 nan 8.360 nan 0.000 0.399 643 V N 4.893 124.709 119.914 -0.162 0.000 2.378 643 V HA 0.199 4.319 4.120 0.000 0.000 0.288 643 V C -0.204 175.853 176.094 -0.062 0.000 1.016 643 V CA -0.764 61.469 62.300 -0.111 0.000 0.840 643 V CB 1.461 33.208 31.823 -0.128 0.000 0.994 643 V HN 0.683 nan 8.190 nan 0.000 0.431 644 E N 3.426 123.608 120.200 -0.029 0.000 2.217 644 E HA 0.366 4.716 4.350 0.000 0.000 0.279 644 E C -0.205 176.388 176.600 -0.012 0.000 1.068 644 E CA -0.162 56.238 56.400 0.001 0.000 0.882 644 E CB 1.428 31.137 29.700 0.015 0.000 1.039 644 E HN 0.652 nan 8.360 nan 0.000 0.418 645 V N 0.108 120.018 119.914 -0.005 0.000 2.994 645 V HA 0.390 4.510 4.120 0.000 0.000 0.318 645 V C 0.316 176.413 176.094 0.005 0.000 1.085 645 V CA -1.193 61.093 62.300 -0.024 0.000 0.998 645 V CB 1.855 33.647 31.823 -0.052 0.000 1.063 645 V HN 0.481 nan 8.190 nan 0.000 0.447 646 D N 1.152 121.545 120.400 -0.012 0.000 2.400 646 D HA 0.189 4.829 4.640 0.000 0.000 0.238 646 D C -0.178 176.157 176.300 0.058 0.000 1.157 646 D CA 0.262 54.276 54.000 0.024 0.000 0.889 646 D CB 0.887 41.694 40.800 0.012 0.000 1.199 646 D HN 0.638 nan 8.370 nan 0.000 0.436 647 K N 1.805 122.257 120.400 0.086 0.000 2.139 647 K HA 0.224 4.544 4.320 0.000 0.000 0.243 647 K C 0.322 176.989 176.600 0.111 0.000 0.983 647 K CA -0.821 55.530 56.287 0.107 0.000 0.890 647 K CB 0.994 33.565 32.500 0.119 0.000 1.090 647 K HN 0.199 nan 8.250 nan 0.000 0.445 648 K N -0.563 119.898 120.400 0.101 0.000 3.071 648 K HA -0.136 4.184 4.320 0.000 0.000 0.265 648 K C -0.906 175.791 176.600 0.162 0.000 1.060 648 K CA 0.373 56.721 56.287 0.101 0.000 0.767 648 K CB -2.261 30.287 32.500 0.078 0.000 1.241 648 K HN 0.382 nan 8.250 nan 0.000 0.486 649 V N 2.545 122.587 119.914 0.213 0.000 2.385 649 V HA 0.212 4.332 4.120 0.000 0.000 0.269 649 V C -1.281 175.045 176.094 0.387 0.000 1.043 649 V CA -1.330 61.129 62.300 0.264 0.000 0.906 649 V CB 1.247 33.180 31.823 0.184 0.000 0.995 649 V HN 0.080 nan 8.190 nan 0.000 0.467 650 P HA 0.215 nan 4.420 nan 0.000 0.274 650 P C -0.623 176.883 177.300 0.344 0.000 1.231 650 P CA -0.185 63.081 63.100 0.277 0.000 0.790 650 P CB 1.546 33.386 31.700 0.233 0.000 0.951 651 V N 4.243 124.224 119.914 0.112 0.000 2.385 651 V HA 0.252 4.372 4.120 0.000 0.000 0.269 651 V C 0.614 176.786 176.094 0.130 0.000 1.043 651 V CA -0.087 62.194 62.300 -0.032 0.000 0.906 651 V CB 0.141 31.502 31.823 -0.771 0.000 0.995 651 V HN 0.381 nan 8.190 nan 0.000 0.467 652 L N 6.703 128.083 121.223 0.261 0.000 2.354 652 L HA 0.615 4.955 4.340 0.000 0.000 0.264 652 L C -2.436 174.609 176.870 0.292 0.000 1.008 652 L CA -1.988 53.037 54.840 0.309 0.000 0.819 652 L CB 2.543 44.822 42.059 0.367 0.000 1.339 652 L HN 0.393 nan 8.230 nan 0.000 0.420 653 P HA 0.291 nan 4.420 nan 0.000 0.274 653 P C -1.157 176.299 177.300 0.260 0.000 1.260 653 P CA -0.479 62.747 63.100 0.211 0.000 0.793 653 P CB 0.609 32.272 31.700 -0.062 0.000 1.048 654 M N 0.133 119.864 119.600 0.217 0.000 2.322 654 M HA 0.415 4.895 4.480 0.000 0.000 0.286 654 M C -2.105 174.239 176.300 0.074 0.000 1.111 654 M CA -0.749 54.615 55.300 0.107 0.000 0.941 654 M CB 1.846 34.539 32.600 0.155 0.000 1.671 654 M HN -0.088 nan 8.290 nan 0.000 0.470 655 V N 4.100 124.003 119.914 -0.019 0.000 2.340 655 V HA 0.837 4.957 4.120 0.000 0.000 0.277 655 V C -0.333 175.763 176.094 0.003 0.000 1.017 655 V CA -0.401 61.916 62.300 0.028 0.000 0.820 655 V CB 0.685 32.535 31.823 0.045 0.000 1.028 655 V HN 0.908 nan 8.190 nan 0.000 0.436 656 A N 3.145 125.979 122.820 0.024 0.000 2.430 656 A HA 1.038 5.358 4.320 0.000 0.000 0.300 656 A C 0.619 178.248 177.584 0.074 0.000 1.124 656 A CA 0.076 52.139 52.037 0.043 0.000 0.766 656 A CB 1.538 20.494 19.000 -0.075 0.000 1.328 656 A HN 1.939 nan 8.150 nan 0.000 0.424 657 G N 0.142 108.987 108.800 0.075 0.000 2.527 657 G HA2 0.093 4.053 3.960 0.000 0.000 0.268 657 G HA3 0.093 4.053 3.960 0.000 0.000 0.268 657 G C 1.062 175.996 174.900 0.056 0.000 1.175 657 G CA 0.585 45.731 45.100 0.076 0.000 0.962 657 G HN 2.090 nan 8.290 nan 0.000 0.560 658 G N 0.174 109.003 108.800 0.048 0.000 2.985 658 G HA2 0.412 4.372 3.960 0.000 0.000 0.209 658 G HA3 0.412 4.372 3.960 0.000 0.000 0.209 658 G C 0.881 175.796 174.900 0.026 0.000 1.165 658 G CA 1.400 46.519 45.100 0.032 0.000 0.776 658 G HN 1.162 nan 8.290 nan 0.000 0.541 659 S N -0.002 115.715 115.700 0.028 0.000 2.563 659 S HA 0.437 4.907 4.470 0.000 0.000 0.284 659 S C 0.900 175.515 174.600 0.025 0.000 1.331 659 S CA 0.044 58.254 58.200 0.016 0.000 1.047 659 S CB 1.279 64.489 63.200 0.017 0.000 0.859 659 S HN 0.415 nan 8.310 nan 0.000 0.514 660 G N 0.346 109.155 108.800 0.016 0.000 2.488 660 G HA2 0.466 4.426 3.960 0.000 0.000 0.318 660 G HA3 0.466 4.426 3.960 0.000 0.000 0.318 660 G C 0.683 175.613 174.900 0.050 0.000 1.188 660 G CA -0.876 44.245 45.100 0.034 0.000 0.944 660 G HN 0.691 nan 8.290 nan 0.000 0.495 661 L N 0.104 121.371 121.223 0.073 0.000 2.349 661 L HA -0.051 4.289 4.340 0.000 0.000 0.220 661 L C 2.075 179.009 176.870 0.106 0.000 1.130 661 L CA 1.407 56.297 54.840 0.084 0.000 0.791 661 L CB -0.077 42.034 42.059 0.087 0.000 0.918 661 L HN 0.726 nan 8.230 nan 0.000 0.444 662 D N -1.113 119.308 120.400 0.036 0.000 2.389 662 D HA -0.088 4.552 4.640 0.000 0.000 0.206 662 D C 0.710 176.881 176.300 -0.214 0.000 1.055 662 D CA 0.147 54.131 54.000 -0.026 0.000 0.856 662 D CB 0.052 40.795 40.800 -0.095 0.000 0.957 662 D HN 0.349 nan 8.370 nan 0.000 0.509 663 E N 0.814 120.931 120.200 -0.139 0.000 2.354 663 E HA 0.177 4.527 4.350 0.000 0.000 0.252 663 E C -0.272 176.227 176.600 -0.170 0.000 1.330 663 E CA -0.577 55.694 56.400 -0.214 0.000 1.658 663 E CB -0.189 29.448 29.700 -0.104 0.000 1.460 663 E HN 0.324 nan 8.360 nan 0.000 0.435 664 F N -0.854 119.059 119.950 -0.062 0.000 2.368 664 F HA 0.478 5.005 4.527 0.000 0.000 0.308 664 F C 0.182 175.980 175.800 -0.003 0.000 1.198 664 F CA -1.260 56.718 58.000 -0.036 0.000 1.130 664 F CB 0.332 39.303 39.000 -0.049 0.000 1.300 664 F HN -0.203 nan 8.300 nan 0.000 0.537 665 I N 1.574 122.363 120.570 0.364 0.000 2.354 665 I HA 0.250 4.420 4.170 0.000 0.000 0.286 665 I C -0.299 176.066 176.117 0.413 0.000 1.007 665 I CA -0.358 61.097 61.300 0.258 0.000 1.167 665 I CB 0.992 39.072 38.000 0.132 0.000 1.320 665 I HN 0.717 nan 8.210 nan 0.000 0.458 666 N N 4.139 123.106 118.700 0.445 0.000 2.447 666 N HA 0.361 5.101 4.740 0.000 0.000 0.271 666 N C -0.774 174.948 175.510 0.353 0.000 1.226 666 N CA -0.664 52.662 53.050 0.460 0.000 0.980 666 N CB 1.285 40.117 38.487 0.576 0.000 1.206 666 N HN 0.340 nan 8.380 nan 0.000 0.558 667 F N 1.275 121.364 119.950 0.231 0.000 2.471 667 F HA 0.216 4.744 4.527 0.000 0.000 0.353 667 F C -0.293 175.591 175.800 0.139 0.000 1.113 667 F CA -0.040 58.072 58.000 0.186 0.000 1.262 667 F CB 0.575 39.696 39.000 0.203 0.000 1.146 667 F HN 0.301 nan 8.300 nan 0.000 0.578 668 D N 8.012 127.861 120.400 -0.919 0.000 2.478 668 D HA 0.192 4.832 4.640 0.000 0.000 0.240 668 D C -2.103 173.645 176.300 -0.920 0.000 1.364 668 D CA -1.553 51.993 54.000 -0.755 0.000 0.987 668 D CB 2.284 42.917 40.800 -0.277 0.000 1.328 668 D HN 0.250 nan 8.370 nan 0.000 0.584 669 P HA -0.183 nan 4.420 nan 0.000 0.216 669 P C 0.997 178.209 177.300 -0.147 0.000 1.150 669 P CA 0.990 63.870 63.100 -0.366 0.000 0.843 669 P CB 0.729 32.361 31.700 -0.112 0.000 0.787 670 E N 0.042 120.152 120.200 -0.150 0.000 2.208 670 E HA -0.061 4.289 4.350 0.000 0.000 0.193 670 E C 1.945 178.510 176.600 -0.058 0.000 0.988 670 E CA 0.556 56.912 56.400 -0.073 0.000 0.828 670 E CB -1.089 28.572 29.700 -0.065 0.000 0.763 670 E HN 0.005 nan 8.360 nan 0.000 0.478 671 V N 0.578 120.437 119.914 -0.091 0.000 2.488 671 V HA -0.134 3.986 4.120 0.000 0.000 0.246 671 V C 2.371 178.465 176.094 0.000 0.000 1.046 671 V CA 1.854 64.127 62.300 -0.046 0.000 1.053 671 V CB -0.392 31.395 31.823 -0.059 0.000 0.679 671 V HN 0.343 nan 8.190 nan 0.000 0.458 672 E N 0.394 120.600 120.200 0.009 0.000 2.106 672 E HA -0.252 4.098 4.350 0.000 0.000 0.192 672 E C 2.475 179.121 176.600 0.077 0.000 0.984 672 E CA 0.906 57.361 56.400 0.092 0.000 0.806 672 E CB -0.089 29.724 29.700 0.188 0.000 0.750 672 E HN 0.314 nan 8.360 nan 0.000 0.458 673 R N 0.761 121.293 120.500 0.053 0.000 2.081 673 R HA -0.146 4.194 4.340 0.000 0.000 0.235 673 R C 1.992 178.317 176.300 0.041 0.000 1.131 673 R CA 1.862 57.994 56.100 0.052 0.000 0.960 673 R CB -0.233 30.090 30.300 0.039 0.000 0.856 673 R HN 0.385 nan 8.270 nan 0.000 0.436 674 Q N -0.448 119.367 119.800 0.026 0.000 2.172 674 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 674 Q C 2.110 178.119 176.000 0.016 0.000 0.964 674 Q CA 0.743 56.556 55.803 0.018 0.000 0.855 674 Q CB 0.061 28.804 28.738 0.008 0.000 0.918 674 Q HN 0.310 nan 8.270 nan 0.000 0.444 675 Q N 0.048 119.869 119.800 0.036 0.000 2.119 675 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 675 Q C 2.081 178.086 176.000 0.009 0.000 0.972 675 Q CA 1.479 57.319 55.803 0.063 0.000 0.847 675 Q CB -0.248 28.561 28.738 0.119 0.000 0.903 675 Q HN 0.376 nan 8.270 nan 0.000 0.433 676 T N 1.021 115.573 114.554 -0.004 0.000 2.674 676 T HA -0.176 4.174 4.350 0.000 0.000 0.265 676 T C 1.765 176.343 174.700 -0.204 0.000 1.039 676 T CA 1.660 63.692 62.100 -0.113 0.000 1.150 676 T CB -0.146 68.718 68.868 -0.006 0.000 0.864 676 T HN 0.240 nan 8.240 nan 0.000 0.427 677 E N 0.668 120.863 120.200 -0.007 0.000 2.110 677 E HA -0.073 4.277 4.350 0.000 0.000 0.193 677 E C 1.933 178.533 176.600 0.001 0.000 0.988 677 E CA 0.562 57.010 56.400 0.080 0.000 0.804 677 E CB -0.433 29.311 29.700 0.072 0.000 0.745 677 E HN 0.287 nan 8.360 nan 0.000 0.458 678 L N 0.644 121.823 121.223 -0.075 0.000 2.093 678 L HA -0.037 4.303 4.340 0.000 0.000 0.208 678 L C 2.275 178.964 176.870 -0.301 0.000 1.085 678 L CA 1.770 56.520 54.840 -0.150 0.000 0.755 678 L CB -0.370 41.599 42.059 -0.150 0.000 0.904 678 L HN 0.034 nan 8.230 nan 0.000 0.435 679 R N -1.987 118.302 120.500 -0.351 0.000 2.115 679 R HA -0.145 4.195 4.340 0.000 0.000 0.226 679 R C 2.187 178.434 176.300 -0.089 0.000 1.100 679 R CA 1.016 56.923 56.100 -0.322 0.000 0.980 679 R CB -0.193 30.057 30.300 -0.083 0.000 0.875 679 R HN 0.508 nan 8.270 nan 0.000 0.445 680 H N 0.323 119.398 119.070 0.009 0.000 2.363 680 H HA -0.082 4.474 4.556 0.000 0.000 0.301 680 H C 1.809 177.141 175.328 0.008 0.000 1.074 680 H CA 1.460 57.526 56.048 0.029 0.000 1.354 680 H CB -0.072 29.703 29.762 0.022 0.000 1.397 680 H HN 0.196 nan 8.280 nan 0.000 0.516 681 K N 1.245 121.708 120.400 0.104 0.000 2.097 681 K HA -0.106 4.214 4.320 0.000 0.000 0.206 681 K C 2.153 178.771 176.600 0.030 0.000 1.049 681 K CA 1.008 57.325 56.287 0.049 0.000 0.933 681 K CB 0.190 32.702 32.500 0.018 0.000 0.717 681 K HN 0.145 nan 8.250 nan 0.000 0.442 682 R N -0.319 120.183 120.500 0.004 0.000 2.119 682 R HA -0.034 4.306 4.340 0.000 0.000 0.222 682 R C 2.009 178.347 176.300 0.064 0.000 1.088 682 R CA 1.670 57.778 56.100 0.013 0.000 0.984 682 R CB -0.064 30.216 30.300 -0.033 0.000 0.884 682 R HN 0.368 nan 8.270 nan 0.000 0.447 683 T N -3.115 111.507 114.554 0.113 0.000 3.086 683 T HA 0.195 4.545 4.350 0.000 0.000 0.250 683 T C 1.182 175.939 174.700 0.094 0.000 1.074 683 T CA 0.341 62.536 62.100 0.158 0.000 0.988 683 T CB 0.816 69.864 68.868 0.300 0.000 0.988 683 T HN 0.347 nan 8.240 nan 0.000 0.530 684 G N 0.780 109.625 108.800 0.075 0.000 2.221 684 G HA2 0.116 4.076 3.960 0.000 0.000 0.265 684 G HA3 0.116 4.076 3.960 0.000 0.000 0.265 684 G C 1.105 176.022 174.900 0.028 0.000 1.041 684 G CA 0.363 45.487 45.100 0.041 0.000 0.807 684 G HN 1.734 nan 8.290 nan 0.000 0.502 685 G N -0.892 107.953 108.800 0.075 0.000 2.205 685 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 685 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 685 G C 1.263 176.173 174.900 0.016 0.000 0.980 685 G CA 1.359 46.478 45.100 0.031 0.000 0.632 685 G HN 0.949 nan 8.290 nan 0.000 0.533 686 K N -0.437 119.941 120.400 -0.038 0.000 2.148 686 K HA 0.016 4.336 4.320 0.000 0.000 0.204 686 K C 0.992 177.347 176.600 -0.409 0.000 1.050 686 K CA 1.190 57.328 56.287 -0.247 0.000 0.942 686 K CB -0.048 32.252 32.500 -0.334 0.000 0.724 686 K HN 0.612 nan 8.250 nan 0.000 0.446 687 H N 0.000 119.157 119.070 0.145 0.000 2.539 687 H HA 0.000 4.556 4.556 0.000 0.000 0.296 687 H CA 0.000 56.121 56.048 0.121 0.000 1.023 687 H CB 0.000 29.791 29.762 0.048 0.000 1.292 687 H HN 0.000 nan 8.280 nan 0.000 0.496