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 2ac3_1_A DATA FIRST_RESID 70 DATA SEQUENCE GSTDSFSGRF EDVYQLQEDV LGEGAHARVQ TCINLITSQE YAVKIIEKQP DATA SEQUENCE GHIRSRVFRE VEMLYQCQGH RNVLELIEFF EEEDRFYLVF EKMRGGSILS DATA SEQUENCE HIHKRRHFNE LEASVVVQDV ASALDFLHNK GIAHRDLKPE NILCEHPNQV DATA SEQUENCE SPVKICDFDL GSXXXXXXXX XXXXXXXXXX XCGSAEYMAP EVVEAFSEEA DATA SEQUENCE SIYDKRCDLW SLGVILYILL SGYPPFVGRC GSDCGWXXXX ACPACQNMLF DATA SEQUENCE ESIQEGKYEF PDKDWAHISC AAKDLISKLL VRDAKQRLSA AQVLQHPWVQ 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 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 70 G C 0.000 174.899 174.900 -0.001 0.000 0.946 70 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 71 S N -2.537 113.162 115.700 -0.002 0.000 2.625 71 S HA 0.649 5.120 4.470 0.001 0.000 0.271 71 S C 0.920 175.520 174.600 0.000 0.000 1.161 71 S CA 0.717 58.920 58.200 0.004 0.000 0.820 71 S CB 1.213 64.421 63.200 0.014 0.000 1.137 71 S HN 1.735 nan 8.310 nan 0.000 0.470 72 T N -2.211 112.347 114.554 0.007 0.000 2.985 72 T HA 0.060 4.410 4.350 0.001 0.000 0.266 72 T C 0.509 175.212 174.700 0.005 0.000 1.076 72 T CA 0.904 63.006 62.100 0.002 0.000 1.135 72 T CB -0.736 68.139 68.868 0.012 0.000 0.890 72 T HN 0.712 nan 8.240 nan 0.000 0.480 73 D N 3.028 123.447 120.400 0.032 0.000 2.660 73 D HA -0.044 4.596 4.640 0.001 0.000 0.253 73 D C 1.117 177.415 176.300 -0.002 0.000 1.256 73 D CA 0.371 54.412 54.000 0.068 0.000 0.914 73 D CB 0.463 41.316 40.800 0.088 0.000 1.137 73 D HN 0.529 nan 8.370 nan 0.000 0.542 74 S N 2.712 118.344 115.700 -0.113 0.000 2.593 74 S HA 0.028 4.498 4.470 0.001 0.000 0.217 74 S C 1.341 175.658 174.600 -0.472 0.000 0.966 74 S CA -0.202 57.789 58.200 -0.347 0.000 0.914 74 S CB -0.088 62.796 63.200 -0.527 0.000 0.776 74 S HN 0.445 nan 8.310 nan 0.000 0.523 75 F N 1.127 121.082 119.950 0.008 0.000 2.694 75 F HA 0.354 4.881 4.527 0.001 0.000 0.292 75 F C 1.831 177.642 175.800 0.019 0.000 1.121 75 F CA -0.194 57.810 58.000 0.006 0.000 1.352 75 F CB 0.166 39.166 39.000 -0.001 0.000 1.107 75 F HN 0.076 nan 8.300 nan 0.000 0.597 76 S N 0.345 116.155 115.700 0.183 0.000 2.622 76 S HA 0.214 4.685 4.470 0.001 0.000 0.236 76 S C 1.048 175.722 174.600 0.123 0.000 0.956 76 S CA -0.140 58.144 58.200 0.140 0.000 0.971 76 S CB -0.610 62.657 63.200 0.112 0.000 0.782 76 S HN 0.258 nan 8.310 nan 0.000 0.468 77 G N 1.856 110.733 108.800 0.128 0.000 2.491 77 G HA2 0.193 4.153 3.960 0.001 0.000 0.238 77 G HA3 0.193 4.153 3.960 0.001 0.000 0.238 77 G C -0.010 175.018 174.900 0.212 0.000 1.277 77 G CA -0.438 44.739 45.100 0.128 0.000 0.851 77 G HN 0.326 nan 8.290 nan 0.000 0.573 78 R N 1.048 121.599 120.500 0.084 0.000 2.500 78 R HA 0.187 4.527 4.340 0.001 0.000 0.275 78 R C 0.876 177.028 176.300 -0.248 0.000 1.051 78 R CA -0.735 55.379 56.100 0.023 0.000 1.088 78 R CB 0.918 31.213 30.300 -0.007 0.000 1.063 78 R HN 0.584 nan 8.270 nan 0.000 0.511 79 F N 2.028 121.528 119.950 -0.751 0.000 2.120 79 F HA -0.257 4.271 4.527 0.001 0.000 0.300 79 F C 2.104 177.530 175.800 -0.624 0.000 1.095 79 F CA 1.939 59.190 58.000 -1.249 0.000 1.249 79 F CB 0.016 38.089 39.000 -1.545 0.000 0.995 79 F HN 0.649 nan 8.300 nan 0.000 0.480 80 E N -0.208 119.746 120.200 -0.410 0.000 2.204 80 E HA -0.222 4.129 4.350 0.001 0.000 0.195 80 E C 1.664 178.083 176.600 -0.302 0.000 0.990 80 E CA 1.366 57.575 56.400 -0.320 0.000 0.821 80 E CB -0.142 29.488 29.700 -0.118 0.000 0.750 80 E HN 0.496 nan 8.360 nan 0.000 0.477 81 D N -0.067 120.174 120.400 -0.264 0.000 2.103 81 D HA -0.082 4.559 4.640 0.001 0.000 0.199 81 D C 0.628 176.770 176.300 -0.264 0.000 0.978 81 D CA 0.623 54.502 54.000 -0.202 0.000 0.829 81 D CB 0.025 40.748 40.800 -0.127 0.000 0.981 81 D HN 0.052 nan 8.370 nan 0.000 0.464 82 V N 0.211 119.910 119.914 -0.359 0.000 2.398 82 V HA 0.382 4.503 4.120 0.001 0.000 0.286 82 V C -1.606 174.076 176.094 -0.686 0.000 1.026 82 V CA -0.580 61.421 62.300 -0.498 0.000 0.868 82 V CB -0.394 31.159 31.823 -0.450 0.000 0.982 82 V HN 0.382 nan 8.190 nan 0.000 0.443 83 Y N 2.947 122.979 120.300 -0.446 0.000 2.568 83 Y HA -0.108 4.443 4.550 0.001 0.000 0.022 83 Y C -0.181 175.371 175.900 -0.579 0.000 1.773 83 Y CA 0.659 58.432 58.100 -0.544 0.000 1.377 83 Y CB -0.398 37.546 38.460 -0.861 0.000 2.027 83 Y HN 0.826 nan 8.280 nan 0.000 0.262 84 Q N 4.054 123.766 119.800 -0.147 0.000 2.316 84 Q HA 0.643 4.984 4.340 0.001 0.000 0.264 84 Q C -0.793 175.208 176.000 0.001 0.000 0.987 84 Q CA -0.855 54.884 55.803 -0.106 0.000 0.852 84 Q CB 1.517 30.226 28.738 -0.050 0.000 1.287 84 Q HN 0.686 nan 8.270 nan 0.000 0.448 85 L N 2.475 123.735 121.223 0.061 0.000 2.476 85 L HA 0.183 4.523 4.340 0.001 0.000 0.255 85 L C -0.583 176.348 176.870 0.102 0.000 1.218 85 L CA 0.237 55.172 54.840 0.159 0.000 0.819 85 L CB 1.071 43.262 42.059 0.220 0.000 1.119 85 L HN 0.791 nan 8.230 nan 0.000 0.485 86 Q N -0.411 119.451 119.800 0.103 0.000 2.359 86 Q HA 0.173 4.514 4.340 0.001 0.000 0.274 86 Q C -0.962 175.076 176.000 0.065 0.000 1.074 86 Q CA -0.554 55.292 55.803 0.072 0.000 0.810 86 Q CB 1.923 30.699 28.738 0.063 0.000 1.342 86 Q HN 0.464 nan 8.270 nan 0.000 0.427 87 E N 0.957 121.187 120.200 0.050 0.000 1.855 87 E HA 0.056 4.407 4.350 0.001 0.000 0.259 87 E C -0.783 175.838 176.600 0.035 0.000 1.229 87 E CA 0.250 56.675 56.400 0.040 0.000 1.042 87 E CB -0.082 29.637 29.700 0.032 0.000 1.079 87 E HN 0.313 nan 8.360 nan 0.000 0.434 88 D N 0.769 121.191 120.400 0.036 0.000 2.569 88 D HA 0.248 4.889 4.640 0.001 0.000 0.266 88 D C 0.861 177.174 176.300 0.020 0.000 1.164 88 D CA -0.512 53.506 54.000 0.030 0.000 1.071 88 D CB 1.767 42.589 40.800 0.036 0.000 1.183 88 D HN 0.185 nan 8.370 nan 0.000 0.613 89 V N -1.171 118.753 119.914 0.018 0.000 3.219 89 V HA 0.101 4.222 4.120 0.001 0.000 0.240 89 V C 1.670 177.770 176.094 0.010 0.000 1.222 89 V CA -0.201 62.109 62.300 0.017 0.000 1.181 89 V CB -0.568 31.270 31.823 0.024 0.000 0.941 89 V HN 0.509 nan 8.190 nan 0.000 0.471 90 L N 1.880 123.105 121.223 0.004 0.000 2.700 90 L HA 0.309 4.650 4.340 0.001 0.000 0.240 90 L C 0.978 177.826 176.870 -0.037 0.000 1.162 90 L CA 1.542 56.380 54.840 -0.002 0.000 0.874 90 L CB -2.252 39.808 42.059 0.002 0.000 1.001 90 L HN 0.378 nan 8.230 nan 0.000 0.447 91 G N 1.913 110.687 108.800 -0.044 0.000 3.058 91 G HA2 0.212 4.173 3.960 0.001 0.000 0.316 91 G HA3 0.212 4.173 3.960 0.001 0.000 0.316 91 G C -0.108 174.783 174.900 -0.014 0.000 0.951 91 G CA -0.361 44.701 45.100 -0.062 0.000 1.535 91 G HN 0.443 nan 8.290 nan 0.000 0.500 92 E N 2.328 122.536 120.200 0.014 0.000 2.105 92 E HA 0.554 4.905 4.350 0.001 0.000 0.285 92 E C 0.014 176.643 176.600 0.049 0.000 1.055 92 E CA -0.332 56.091 56.400 0.039 0.000 0.843 92 E CB 1.003 30.740 29.700 0.062 0.000 1.067 92 E HN 0.390 nan 8.360 nan 0.000 0.398 93 G N 2.064 110.888 108.800 0.040 0.000 2.506 93 G HA2 0.477 4.437 3.960 0.001 0.000 0.292 93 G HA3 0.477 4.437 3.960 0.001 0.000 0.292 93 G C -0.287 174.637 174.900 0.041 0.000 1.425 93 G CA -0.081 45.051 45.100 0.053 0.000 0.788 93 G HN 0.497 nan 8.290 nan 0.000 0.490 94 A N -0.936 121.927 122.820 0.072 0.000 1.862 94 A HA 0.300 4.620 4.320 0.001 0.000 0.211 94 A C 1.269 178.843 177.584 -0.017 0.000 1.220 94 A CA 1.216 53.300 52.037 0.078 0.000 0.616 94 A CB -0.189 18.929 19.000 0.196 0.000 0.878 94 A HN 0.648 nan 8.150 nan 0.000 0.453 95 H N -1.509 117.574 119.070 0.023 0.000 2.785 95 H HA 0.570 5.127 4.556 0.001 0.000 0.268 95 H C -0.267 175.066 175.328 0.008 0.000 1.153 95 H CA 0.517 56.575 56.048 0.016 0.000 1.111 95 H CB 0.549 30.326 29.762 0.024 0.000 1.633 95 H HN 0.500 nan 8.280 nan 0.000 0.576 96 A N 1.603 124.471 122.820 0.081 0.000 2.515 96 A HA 0.662 4.983 4.320 0.001 0.000 0.298 96 A C -0.461 177.128 177.584 0.007 0.000 1.059 96 A CA -0.932 51.129 52.037 0.040 0.000 0.698 96 A CB 2.042 21.077 19.000 0.058 0.000 1.289 96 A HN 0.375 nan 8.150 nan 0.000 0.404 97 R N 0.269 120.757 120.500 -0.019 0.000 2.854 97 R HA 0.853 5.193 4.340 0.001 0.000 0.271 97 R C -1.625 174.635 176.300 -0.067 0.000 0.994 97 R CA -0.799 55.279 56.100 -0.037 0.000 0.945 97 R CB 1.775 32.057 30.300 -0.031 0.000 1.194 97 R HN 0.330 nan 8.270 nan 0.000 0.476 98 V N 1.623 121.474 119.914 -0.105 0.000 2.540 98 V HA 0.411 4.532 4.120 0.001 0.000 0.302 98 V C -0.446 175.596 176.094 -0.087 0.000 1.035 98 V CA -0.706 61.494 62.300 -0.166 0.000 0.873 98 V CB 1.491 33.064 31.823 -0.416 0.000 0.992 98 V HN 0.762 nan 8.190 nan 0.000 0.428 99 Q N 1.207 120.987 119.800 -0.033 0.000 2.544 99 Q HA 0.535 4.876 4.340 0.001 0.000 0.291 99 Q C -0.968 175.065 176.000 0.055 0.000 1.068 99 Q CA -0.928 54.886 55.803 0.018 0.000 0.785 99 Q CB 2.492 31.260 28.738 0.050 0.000 1.481 99 Q HN 0.672 nan 8.270 nan 0.000 0.430 100 T N 1.137 115.734 114.554 0.070 0.000 2.869 100 T HA 0.389 4.739 4.350 0.001 0.000 0.295 100 T C -0.079 174.703 174.700 0.137 0.000 0.987 100 T CA -0.375 61.784 62.100 0.099 0.000 1.109 100 T CB -0.104 68.811 68.868 0.079 0.000 0.932 100 T HN 0.682 nan 8.240 nan 0.000 0.518 101 C N 3.207 122.615 119.300 0.179 0.000 2.712 101 C HA 0.805 5.266 4.460 0.001 0.000 0.308 101 C C -0.760 174.387 174.990 0.260 0.000 1.201 101 C CA -1.226 57.913 59.018 0.203 0.000 1.554 101 C CB 0.262 28.136 27.740 0.223 0.000 2.117 101 C HN 0.661 nan 8.230 nan 0.000 0.480 102 I N 3.271 123.973 120.570 0.219 0.000 2.354 102 I HA 0.347 4.517 4.170 0.001 0.000 0.292 102 I C 0.371 176.642 176.117 0.257 0.000 0.989 102 I CA -0.230 61.206 61.300 0.226 0.000 1.188 102 I CB 0.802 38.867 38.000 0.109 0.000 1.342 102 I HN 0.960 nan 8.210 nan 0.000 0.457 103 N N 4.188 123.095 118.700 0.345 0.000 2.441 103 N HA 0.128 4.869 4.740 0.001 0.000 0.251 103 N C 0.782 176.270 175.510 -0.036 0.000 1.242 103 N CA 0.008 53.096 53.050 0.064 0.000 0.898 103 N CB 1.072 39.667 38.487 0.181 0.000 1.100 103 N HN 0.528 nan 8.380 nan 0.000 0.443 104 L N 2.985 124.114 121.223 -0.157 0.000 2.262 104 L HA 0.093 4.434 4.340 0.001 0.000 0.197 104 L C 2.057 178.877 176.870 -0.084 0.000 1.073 104 L CA 0.291 55.063 54.840 -0.113 0.000 0.800 104 L CB -0.526 41.444 42.059 -0.148 0.000 0.987 104 L HN 0.708 nan 8.230 nan 0.000 0.470 105 I N -1.099 119.408 120.570 -0.106 0.000 2.118 105 I HA -0.153 4.017 4.170 0.001 0.000 0.241 105 I C 1.534 177.630 176.117 -0.035 0.000 1.070 105 I CA 1.493 62.750 61.300 -0.071 0.000 1.327 105 I CB -1.174 36.777 38.000 -0.082 0.000 1.034 105 I HN 0.318 nan 8.210 nan 0.000 0.405 106 T N -1.599 112.945 114.554 -0.017 0.000 2.944 106 T HA 0.436 4.786 4.350 0.001 0.000 0.284 106 T C 0.490 175.209 174.700 0.032 0.000 1.010 106 T CA -0.399 61.712 62.100 0.018 0.000 1.025 106 T CB 1.697 70.597 68.868 0.052 0.000 1.079 106 T HN 0.207 nan 8.240 nan 0.000 0.516 107 S N 0.671 116.393 115.700 0.035 0.000 2.622 107 S HA 0.166 4.636 4.470 0.001 0.000 0.236 107 S C 0.417 175.051 174.600 0.058 0.000 0.956 107 S CA -0.433 57.792 58.200 0.041 0.000 0.971 107 S CB -0.340 62.873 63.200 0.022 0.000 0.782 107 S HN 0.761 nan 8.310 nan 0.000 0.468 108 Q N 2.838 122.687 119.800 0.083 0.000 2.337 108 Q HA 0.090 4.431 4.340 0.001 0.000 0.270 108 Q C -0.153 175.857 176.000 0.017 0.000 1.002 108 Q CA 0.577 56.389 55.803 0.015 0.000 0.888 108 Q CB 0.352 29.084 28.738 -0.010 0.000 1.222 108 Q HN 0.345 nan 8.270 nan 0.000 0.400 109 E N 2.837 122.976 120.200 -0.102 0.000 2.331 109 E HA 0.205 4.556 4.350 0.001 0.000 0.272 109 E C -0.925 175.517 176.600 -0.263 0.000 1.036 109 E CA -0.054 56.321 56.400 -0.043 0.000 0.864 109 E CB 0.689 30.379 29.700 -0.017 0.000 1.035 109 E HN 0.542 nan 8.360 nan 0.000 0.408 110 Y N -0.536 119.841 120.300 0.129 0.000 2.638 110 Y HA 0.521 5.072 4.550 0.002 0.000 0.339 110 Y C -0.270 175.694 175.900 0.107 0.000 1.084 110 Y CA -1.055 57.120 58.100 0.125 0.000 1.068 110 Y CB 1.792 40.313 38.460 0.102 0.000 1.294 110 Y HN 0.525 nan 8.280 nan 0.000 0.480 111 A N 1.104 124.115 122.820 0.320 0.000 2.318 111 A HA 0.694 5.015 4.320 0.001 0.000 0.324 111 A C -1.590 176.158 177.584 0.274 0.000 1.170 111 A CA -0.711 51.460 52.037 0.223 0.000 0.810 111 A CB 1.083 20.186 19.000 0.172 0.000 1.198 111 A HN 0.551 nan 8.150 nan 0.000 0.484 112 V N 3.372 123.391 119.914 0.175 0.000 2.487 112 V HA 0.496 4.616 4.120 0.001 0.000 0.298 112 V C -0.214 175.947 176.094 0.112 0.000 1.028 112 V CA -0.758 61.648 62.300 0.176 0.000 0.860 112 V CB 1.536 33.422 31.823 0.105 0.000 0.991 112 V HN 0.912 nan 8.190 nan 0.000 0.427 113 K N 7.125 127.643 120.400 0.197 0.000 2.227 113 K HA 0.531 4.852 4.320 0.001 0.000 0.280 113 K C -0.927 175.710 176.600 0.061 0.000 1.041 113 K CA -0.492 55.858 56.287 0.104 0.000 0.905 113 K CB 0.780 33.423 32.500 0.237 0.000 1.068 113 K HN 0.744 nan 8.250 nan 0.000 0.470 114 I N 6.557 127.109 120.570 -0.030 0.000 2.330 114 I HA 0.293 4.463 4.170 0.001 0.000 0.289 114 I C -0.298 175.754 176.117 -0.108 0.000 1.001 114 I CA -0.763 60.441 61.300 -0.159 0.000 1.193 114 I CB 1.233 39.117 38.000 -0.192 0.000 1.345 114 I HN 0.453 nan 8.210 nan 0.000 0.461 115 I N 5.729 126.240 120.570 -0.099 0.000 2.382 115 I HA 0.257 4.428 4.170 0.001 0.000 0.285 115 I C -0.105 175.980 176.117 -0.052 0.000 1.007 115 I CA -0.589 60.707 61.300 -0.006 0.000 1.142 115 I CB 1.274 39.325 38.000 0.085 0.000 1.289 115 I HN 0.512 nan 8.210 nan 0.000 0.453 116 E N 5.713 125.873 120.200 -0.068 0.000 2.344 116 E HA 0.131 4.482 4.350 0.001 0.000 0.270 116 E C -0.498 176.030 176.600 -0.119 0.000 1.021 116 E CA -0.097 56.239 56.400 -0.108 0.000 0.887 116 E CB 0.632 30.295 29.700 -0.061 0.000 0.997 116 E HN 0.290 nan 8.360 nan 0.000 0.429 117 K N 4.345 124.597 120.400 -0.248 0.000 2.228 117 K HA 0.035 4.356 4.320 0.001 0.000 0.284 117 K C -0.294 176.257 176.600 -0.081 0.000 1.088 117 K CA -0.158 55.877 56.287 -0.421 0.000 0.941 117 K CB 0.144 32.339 32.500 -0.508 0.000 1.158 117 K HN 0.467 nan 8.250 nan 0.000 0.438 118 Q N 3.108 122.953 119.800 0.074 0.000 2.282 118 Q HA 0.421 4.761 4.340 0.001 0.000 0.260 118 Q C -2.619 173.525 176.000 0.240 0.000 0.964 118 Q CA -2.622 53.267 55.803 0.144 0.000 0.880 118 Q CB 1.426 30.238 28.738 0.122 0.000 1.286 118 Q HN 0.200 nan 8.270 nan 0.000 0.445 119 P HA 0.074 nan 4.420 nan 0.000 0.271 119 P C -0.420 176.920 177.300 0.066 0.000 1.226 119 P CA 0.198 63.361 63.100 0.105 0.000 0.765 119 P CB 0.735 32.476 31.700 0.068 0.000 0.835 120 G N 2.060 110.878 108.800 0.031 0.000 2.422 120 G HA2 0.365 4.325 3.960 0.001 0.000 0.317 120 G HA3 0.365 4.325 3.960 0.001 0.000 0.317 120 G C 0.327 175.212 174.900 -0.025 0.000 1.210 120 G CA -0.503 44.582 45.100 -0.024 0.000 0.930 120 G HN 0.650 nan 8.290 nan 0.000 0.468 121 H N 1.912 121.010 119.070 0.047 0.000 2.539 121 H HA 0.264 4.820 4.556 0.001 0.000 0.269 121 H C 1.106 176.463 175.328 0.049 0.000 0.980 121 H CA -0.517 55.560 56.048 0.048 0.000 1.152 121 H CB -0.003 29.815 29.762 0.093 0.000 1.407 121 H HN 0.487 nan 8.280 nan 0.000 0.564 122 I N 2.618 123.049 120.570 -0.231 0.000 4.761 122 I HA -0.359 3.812 4.170 0.001 0.000 0.126 122 I C 1.619 177.754 176.117 0.029 0.000 1.165 122 I CA 0.388 61.618 61.300 -0.118 0.000 2.667 122 I CB -0.184 37.795 38.000 -0.035 0.000 1.877 122 I HN 0.714 nan 8.210 nan 0.000 0.326 123 R N 3.917 124.455 120.500 0.063 0.000 2.127 123 R HA -0.171 4.169 4.340 0.001 0.000 0.238 123 R C 1.879 178.356 176.300 0.295 0.000 1.134 123 R CA 1.630 57.939 56.100 0.348 0.000 0.975 123 R CB -0.864 29.771 30.300 0.559 0.000 0.865 123 R HN 0.864 nan 8.270 nan 0.000 0.447 124 S N 0.453 116.307 115.700 0.256 0.000 2.447 124 S HA -0.030 4.441 4.470 0.001 0.000 0.233 124 S C 1.989 176.670 174.600 0.134 0.000 1.006 124 S CA 0.295 58.646 58.200 0.252 0.000 0.957 124 S CB -0.147 63.131 63.200 0.130 0.000 0.773 124 S HN 0.301 nan 8.310 nan 0.000 0.507 125 R N 0.688 121.221 120.500 0.056 0.000 2.075 125 R HA 0.054 4.395 4.340 0.001 0.000 0.232 125 R C 2.293 178.537 176.300 -0.094 0.000 1.126 125 R CA 1.336 57.432 56.100 -0.007 0.000 0.963 125 R CB -0.996 29.300 30.300 -0.006 0.000 0.858 125 R HN 0.449 nan 8.270 nan 0.000 0.435 126 V N 0.506 120.290 119.914 -0.217 0.000 2.358 126 V HA -0.219 3.902 4.120 0.001 0.000 0.246 126 V C 2.072 177.848 176.094 -0.530 0.000 1.047 126 V CA 1.678 63.670 62.300 -0.514 0.000 1.035 126 V CB -0.579 30.587 31.823 -1.096 0.000 0.658 126 V HN 0.147 nan 8.190 nan 0.000 0.452 127 F N 0.100 119.910 119.950 -0.234 0.000 2.171 127 F HA -0.161 4.366 4.527 0.001 0.000 0.300 127 F C 2.655 178.351 175.800 -0.173 0.000 1.090 127 F CA 1.745 59.625 58.000 -0.200 0.000 1.293 127 F CB -0.351 38.613 39.000 -0.060 0.000 1.013 127 F HN -0.050 nan 8.300 nan 0.000 0.486 128 R N 0.429 120.955 120.500 0.043 0.000 2.081 128 R HA -0.205 4.136 4.340 0.001 0.000 0.235 128 R C 2.248 178.522 176.300 -0.043 0.000 1.131 128 R CA 1.745 57.848 56.100 0.004 0.000 0.960 128 R CB -0.361 29.943 30.300 0.007 0.000 0.856 128 R HN 0.352 nan 8.270 nan 0.000 0.436 129 E N -0.289 119.855 120.200 -0.093 0.000 2.077 129 E HA -0.180 4.170 4.350 0.001 0.000 0.193 129 E C 1.733 178.264 176.600 -0.115 0.000 0.989 129 E CA 1.551 57.894 56.400 -0.095 0.000 0.800 129 E CB 0.117 29.751 29.700 -0.110 0.000 0.746 129 E HN 0.161 nan 8.360 nan 0.000 0.452 130 V N 1.280 121.050 119.914 -0.240 0.000 2.343 130 V HA -0.244 3.877 4.120 0.001 0.000 0.247 130 V C 2.110 178.140 176.094 -0.107 0.000 1.051 130 V CA 2.214 64.332 62.300 -0.303 0.000 1.036 130 V CB -0.539 30.852 31.823 -0.721 0.000 0.654 130 V HN 0.300 nan 8.190 nan 0.000 0.451 131 E N -0.471 119.694 120.200 -0.058 0.000 2.085 131 E HA -0.306 4.044 4.350 0.001 0.000 0.194 131 E C 2.107 178.766 176.600 0.098 0.000 0.994 131 E CA 1.804 58.232 56.400 0.045 0.000 0.801 131 E CB -0.292 29.430 29.700 0.036 0.000 0.743 131 E HN 0.492 nan 8.360 nan 0.000 0.453 132 M N 0.808 120.432 119.600 0.039 0.000 2.117 132 M HA -0.146 4.335 4.480 0.001 0.000 0.262 132 M C 1.861 178.194 176.300 0.055 0.000 1.065 132 M CA 1.571 56.891 55.300 0.033 0.000 1.114 132 M CB -0.183 32.416 32.600 -0.002 0.000 1.361 132 M HN 0.053 nan 8.290 nan 0.000 0.408 133 L N -1.477 119.785 121.223 0.066 0.000 2.046 133 L HA -0.221 4.120 4.340 0.001 0.000 0.208 133 L C 2.493 179.448 176.870 0.142 0.000 1.077 133 L CA 1.699 56.603 54.840 0.107 0.000 0.747 133 L CB -1.060 41.079 42.059 0.133 0.000 0.896 133 L HN 0.417 nan 8.230 nan 0.000 0.432 134 Y N 0.893 121.200 120.300 0.012 0.000 2.145 134 Y HA -0.308 4.243 4.550 0.002 0.000 0.286 134 Y C 2.658 178.587 175.900 0.049 0.000 1.145 134 Y CA 1.650 59.765 58.100 0.025 0.000 1.148 134 Y CB -0.111 38.351 38.460 0.003 0.000 0.981 134 Y HN 0.162 nan 8.280 nan 0.000 0.507 135 Q N -1.273 118.539 119.800 0.018 0.000 2.364 135 Q HA -0.175 4.165 4.340 0.001 0.000 0.209 135 Q C 1.778 177.745 176.000 -0.055 0.000 0.977 135 Q CA 1.208 56.967 55.803 -0.075 0.000 0.885 135 Q CB -0.167 28.573 28.738 0.003 0.000 0.941 135 Q HN 0.476 nan 8.270 nan 0.000 0.464 136 C N 0.688 120.001 119.300 0.022 0.000 2.906 136 C HA 0.155 4.615 4.460 0.001 0.000 0.274 136 C C 0.513 175.660 174.990 0.262 0.000 1.257 136 C CA -0.631 58.465 59.018 0.130 0.000 1.695 136 C CB -0.396 27.412 27.740 0.114 0.000 1.958 136 C HN 0.381 nan 8.230 nan 0.000 0.619 137 Q N 0.550 120.424 119.800 0.124 0.000 2.394 137 Q HA 0.402 4.742 4.340 0.001 0.000 0.248 137 Q C 0.905 176.987 176.000 0.136 0.000 0.992 137 Q CA 1.036 56.899 55.803 0.101 0.000 0.888 137 Q CB 0.544 29.290 28.738 0.015 0.000 1.257 137 Q HN 0.603 nan 8.270 nan 0.000 0.462 138 G N 1.417 110.231 108.800 0.023 0.000 2.226 138 G HA2 -0.196 3.765 3.960 0.001 0.000 0.176 138 G HA3 -0.196 3.765 3.960 0.001 0.000 0.176 138 G C -0.591 174.142 174.900 -0.279 0.000 1.042 138 G CA 0.103 45.174 45.100 -0.050 0.000 0.732 138 G HN 0.758 nan 8.290 nan 0.000 0.494 139 H N -1.151 117.617 119.070 -0.502 0.000 2.865 139 H HA 0.578 5.134 4.556 0.001 0.000 0.362 139 H C 1.494 176.628 175.328 -0.323 0.000 1.114 139 H CA -0.274 55.383 56.048 -0.652 0.000 1.208 139 H CB 0.926 29.891 29.762 -1.329 0.000 1.727 139 H HN 0.153 nan 8.280 nan 0.000 0.534 140 R N 2.313 122.468 120.500 -0.576 0.000 2.249 140 R HA -0.071 4.270 4.340 0.001 0.000 0.230 140 R C -0.365 175.877 176.300 -0.096 0.000 1.121 140 R CA 2.014 57.947 56.100 -0.278 0.000 0.997 140 R CB -0.258 29.871 30.300 -0.285 0.000 0.867 140 R HN 0.512 nan 8.270 nan 0.000 0.465 141 N N -0.075 118.689 118.700 0.107 0.000 2.234 141 N HA 0.166 4.907 4.740 0.001 0.000 0.227 141 N C -1.491 174.066 175.510 0.078 0.000 1.151 141 N CA -0.287 52.838 53.050 0.124 0.000 0.865 141 N CB 1.734 40.312 38.487 0.152 0.000 1.066 141 N HN -0.095 nan 8.380 nan 0.000 0.515 142 V N 1.575 121.525 119.914 0.059 0.000 2.487 142 V HA 0.267 4.388 4.120 0.001 0.000 0.298 142 V C -0.220 175.900 176.094 0.043 0.000 1.028 142 V CA -1.042 61.281 62.300 0.039 0.000 0.860 142 V CB 1.914 33.767 31.823 0.050 0.000 0.991 142 V HN 0.137 nan 8.190 nan 0.000 0.427 143 L N 4.067 125.314 121.223 0.039 0.000 2.540 143 L HA 0.165 4.505 4.340 0.001 0.000 0.276 143 L C 0.413 177.390 176.870 0.179 0.000 1.212 143 L CA 0.704 55.594 54.840 0.083 0.000 0.893 143 L CB 0.341 42.409 42.059 0.014 0.000 1.138 143 L HN 0.726 nan 8.230 nan 0.000 0.491 144 E N 3.229 123.552 120.200 0.205 0.000 2.229 144 E HA 0.309 4.660 4.350 0.001 0.000 0.283 144 E C -1.025 175.756 176.600 0.301 0.000 1.030 144 E CA -0.355 56.172 56.400 0.212 0.000 0.836 144 E CB 0.865 30.659 29.700 0.157 0.000 1.068 144 E HN 0.521 nan 8.360 nan 0.000 0.401 145 L N 5.756 127.105 121.223 0.210 0.000 2.331 145 L HA 0.170 4.511 4.340 0.001 0.000 0.278 145 L C 0.052 176.930 176.870 0.014 0.000 1.106 145 L CA 0.219 55.044 54.840 -0.025 0.000 0.824 145 L CB 0.496 42.488 42.059 -0.112 0.000 1.142 145 L HN 0.674 nan 8.230 nan 0.000 0.443 146 I N 2.657 123.208 120.570 -0.032 0.000 2.681 146 I HA 0.213 4.383 4.170 0.001 0.000 0.247 146 I C 0.642 176.770 176.117 0.019 0.000 1.091 146 I CA 0.775 62.105 61.300 0.050 0.000 1.442 146 I CB -0.820 37.235 38.000 0.091 0.000 1.219 146 I HN 0.823 nan 8.210 nan 0.000 0.451 147 E N -0.279 119.911 120.200 -0.018 0.000 2.437 147 E HA 0.384 4.734 4.350 0.001 0.000 0.280 147 E C -1.655 174.967 176.600 0.037 0.000 1.044 147 E CA -0.724 55.664 56.400 -0.021 0.000 0.826 147 E CB 2.433 32.077 29.700 -0.093 0.000 1.358 147 E HN -0.123 nan 8.360 nan 0.000 0.459 148 F N 1.311 121.108 119.950 -0.255 0.000 2.562 148 F HA 0.642 5.170 4.527 0.002 0.000 0.319 148 F C -2.264 173.413 175.800 -0.205 0.000 1.154 148 F CA -1.440 56.491 58.000 -0.116 0.000 0.931 148 F CB 1.270 40.224 39.000 -0.077 0.000 1.198 148 F HN 0.478 nan 8.300 nan 0.000 0.444 149 F N 4.318 124.186 119.950 -0.138 0.000 2.507 149 F HA 0.431 4.959 4.527 0.001 0.000 0.325 149 F C -0.266 175.395 175.800 -0.231 0.000 1.116 149 F CA -0.716 57.191 58.000 -0.156 0.000 0.930 149 F CB 2.016 41.108 39.000 0.152 0.000 1.146 149 F HN 0.502 nan 8.300 nan 0.000 0.447 150 E N 3.066 123.194 120.200 -0.121 0.000 2.187 150 E HA 0.520 4.871 4.350 0.001 0.000 0.268 150 E C -1.319 175.229 176.600 -0.086 0.000 0.896 150 E CA -0.368 55.930 56.400 -0.171 0.000 0.766 150 E CB 1.485 31.104 29.700 -0.135 0.000 1.142 150 E HN 0.759 nan 8.360 nan 0.000 0.408 151 E N 2.351 122.450 120.200 -0.169 0.000 2.433 151 E HA 0.084 4.435 4.350 0.001 0.000 0.273 151 E C 0.092 176.599 176.600 -0.156 0.000 0.950 151 E CA -0.664 55.692 56.400 -0.074 0.000 0.796 151 E CB 1.658 31.393 29.700 0.058 0.000 1.330 151 E HN 0.634 nan 8.360 nan 0.000 0.455 152 E N 0.960 121.113 120.200 -0.078 0.000 2.485 152 E HA -0.354 3.997 4.350 0.001 0.000 0.251 152 E C 0.311 176.832 176.600 -0.132 0.000 1.042 152 E CA 2.999 59.354 56.400 -0.075 0.000 1.158 152 E CB -0.041 29.638 29.700 -0.035 0.000 1.065 152 E HN 0.596 nan 8.360 nan 0.000 0.502 153 D N -1.759 118.549 120.400 -0.154 0.000 2.563 153 D HA 0.281 4.921 4.640 0.001 0.000 0.237 153 D C -0.216 175.918 176.300 -0.278 0.000 1.282 153 D CA -0.228 53.663 54.000 -0.182 0.000 0.816 153 D CB 0.398 41.138 40.800 -0.100 0.000 1.066 153 D HN 0.065 nan 8.370 nan 0.000 0.501 154 R N -0.334 119.934 120.500 -0.387 0.000 2.668 154 R HA 0.508 4.848 4.340 0.001 0.000 0.272 154 R C -1.412 174.504 176.300 -0.639 0.000 1.019 154 R CA -0.739 55.061 56.100 -0.500 0.000 0.894 154 R CB 1.697 31.631 30.300 -0.609 0.000 1.228 154 R HN -0.086 nan 8.270 nan 0.000 0.460 155 F N 1.436 121.176 119.950 -0.350 0.000 2.422 155 F HA 0.455 4.983 4.527 0.002 0.000 0.333 155 F C -0.390 175.185 175.800 -0.375 0.000 1.095 155 F CA -0.480 57.392 58.000 -0.214 0.000 1.038 155 F CB 1.152 40.122 39.000 -0.050 0.000 1.156 155 F HN 0.314 nan 8.300 nan 0.000 0.483 156 Y N 3.039 123.426 120.300 0.145 0.000 2.338 156 Y HA 0.540 5.091 4.550 0.001 0.000 0.333 156 Y C -1.068 174.951 175.900 0.198 0.000 0.968 156 Y CA -0.999 57.085 58.100 -0.027 0.000 1.123 156 Y CB 1.342 39.530 38.460 -0.453 0.000 1.165 156 Y HN 0.256 nan 8.280 nan 0.000 0.452 157 L N 4.654 126.047 121.223 0.284 0.000 2.280 157 L HA 0.539 4.879 4.340 0.001 0.000 0.287 157 L C -0.591 176.305 176.870 0.044 0.000 1.023 157 L CA -0.691 54.252 54.840 0.172 0.000 0.819 157 L CB 1.471 43.605 42.059 0.124 0.000 1.212 157 L HN 0.359 nan 8.230 nan 0.000 0.420 158 V N 4.396 124.273 119.914 -0.062 0.000 2.350 158 V HA 0.463 4.584 4.120 0.001 0.000 0.276 158 V C -0.131 175.854 176.094 -0.181 0.000 1.028 158 V CA -0.462 61.813 62.300 -0.042 0.000 0.860 158 V CB 0.710 32.479 31.823 -0.090 0.000 0.990 158 V HN 0.377 nan 8.190 nan 0.000 0.453 159 F N 2.106 122.188 119.950 0.220 0.000 2.497 159 F HA 0.470 4.997 4.527 0.001 0.000 0.331 159 F C 0.873 176.876 175.800 0.338 0.000 1.060 159 F CA -1.042 57.120 58.000 0.270 0.000 0.989 159 F CB 1.018 40.212 39.000 0.324 0.000 1.245 159 F HN 0.619 nan 8.300 nan 0.000 0.486 160 E N 1.177 121.673 120.200 0.494 0.000 2.413 160 E HA 0.043 4.394 4.350 0.001 0.000 0.263 160 E C -0.810 175.953 176.600 0.271 0.000 1.015 160 E CA -0.610 55.997 56.400 0.346 0.000 0.916 160 E CB 0.861 30.694 29.700 0.220 0.000 0.947 160 E HN 0.520 nan 8.360 nan 0.000 0.440 161 K N 3.742 124.219 120.400 0.128 0.000 2.276 161 K HA 0.132 4.452 4.320 0.001 0.000 0.285 161 K C -0.457 176.175 176.600 0.054 0.000 1.062 161 K CA -0.604 55.742 56.287 0.099 0.000 0.918 161 K CB 0.674 33.203 32.500 0.049 0.000 1.055 161 K HN 0.526 nan 8.250 nan 0.000 0.477 162 M N 5.073 124.717 119.600 0.074 0.000 2.108 162 M HA 0.156 4.637 4.480 0.001 0.000 0.347 162 M C 0.827 177.147 176.300 0.033 0.000 1.326 162 M CA 0.292 55.613 55.300 0.034 0.000 1.126 162 M CB 0.850 33.474 32.600 0.039 0.000 1.606 162 M HN 0.623 nan 8.290 nan 0.000 0.462 163 R N 1.557 122.060 120.500 0.005 0.000 2.241 163 R HA -0.057 4.284 4.340 0.001 0.000 0.224 163 R C 1.700 178.040 176.300 0.066 0.000 1.101 163 R CA 1.210 57.326 56.100 0.026 0.000 0.995 163 R CB -0.100 30.206 30.300 0.010 0.000 0.870 163 R HN 0.899 nan 8.270 nan 0.000 0.463 164 G N 0.038 108.888 108.800 0.083 0.000 2.880 164 G HA2 0.238 4.199 3.960 0.001 0.000 0.209 164 G HA3 0.238 4.199 3.960 0.001 0.000 0.209 164 G C 0.706 175.756 174.900 0.251 0.000 1.157 164 G CA 0.326 45.545 45.100 0.199 0.000 0.779 164 G HN 0.508 nan 8.290 nan 0.000 0.539 165 G N -0.131 108.754 108.800 0.141 0.000 2.601 165 G HA2 -0.124 3.837 3.960 0.001 0.000 0.252 165 G HA3 -0.124 3.837 3.960 0.001 0.000 0.252 165 G C 0.348 175.316 174.900 0.114 0.000 1.294 165 G CA 0.202 45.382 45.100 0.134 0.000 0.912 165 G HN 1.254 nan 8.290 nan 0.000 0.574 166 S N -1.113 114.658 115.700 0.118 0.000 2.584 166 S HA 0.448 4.919 4.470 0.001 0.000 0.273 166 S C 1.776 176.406 174.600 0.050 0.000 1.311 166 S CA 0.354 58.595 58.200 0.068 0.000 1.034 166 S CB 1.067 64.318 63.200 0.085 0.000 0.939 166 S HN 1.319 nan 8.310 nan 0.000 0.513 167 I N 3.606 124.134 120.570 -0.070 0.000 2.567 167 I HA -0.114 4.057 4.170 0.001 0.000 0.257 167 I C 1.829 177.959 176.117 0.021 0.000 1.184 167 I CA 0.855 62.071 61.300 -0.141 0.000 1.451 167 I CB -0.105 37.772 38.000 -0.205 0.000 1.089 167 I HN 0.758 nan 8.210 nan 0.000 0.441 168 L N 0.497 121.721 121.223 0.001 0.000 2.083 168 L HA -0.206 4.135 4.340 0.001 0.000 0.209 168 L C 2.696 179.448 176.870 -0.198 0.000 1.083 168 L CA 2.327 57.103 54.840 -0.107 0.000 0.752 168 L CB -0.674 41.341 42.059 -0.074 0.000 0.899 168 L HN 0.441 nan 8.230 nan 0.000 0.433 169 S N -2.471 113.266 115.700 0.061 0.000 2.428 169 S HA -0.172 4.298 4.470 0.001 0.000 0.230 169 S C 1.873 176.575 174.600 0.169 0.000 1.014 169 S CA 0.883 59.170 58.200 0.146 0.000 0.957 169 S CB -0.785 62.524 63.200 0.182 0.000 0.784 169 S HN 0.579 nan 8.310 nan 0.000 0.499 170 H N 1.705 120.829 119.070 0.090 0.000 2.326 170 H HA 0.228 4.785 4.556 0.001 0.000 0.301 170 H C 1.968 177.456 175.328 0.266 0.000 1.081 170 H CA 1.486 57.662 56.048 0.214 0.000 1.334 170 H CB -0.548 29.376 29.762 0.271 0.000 1.385 170 H HN 0.342 nan 8.280 nan 0.000 0.504 171 I N 0.202 120.990 120.570 0.363 0.000 2.151 171 I HA -0.337 3.833 4.170 0.001 0.000 0.243 171 I C 2.168 178.324 176.117 0.064 0.000 1.080 171 I CA 1.411 62.818 61.300 0.179 0.000 1.339 171 I CB -0.253 37.809 38.000 0.104 0.000 1.039 171 I HN 0.398 nan 8.210 nan 0.000 0.409 172 H N 1.362 120.495 119.070 0.106 0.000 2.421 172 H HA -0.144 4.413 4.556 0.001 0.000 0.298 172 H C 2.084 177.416 175.328 0.007 0.000 1.087 172 H CA 1.535 57.614 56.048 0.051 0.000 1.330 172 H CB -0.252 29.543 29.762 0.055 0.000 1.388 172 H HN 0.534 nan 8.280 nan 0.000 0.526 173 K N -0.224 120.239 120.400 0.106 0.000 2.334 173 K HA 0.119 4.440 4.320 0.001 0.000 0.195 173 K C 1.759 178.315 176.600 -0.072 0.000 1.045 173 K CA 0.165 56.461 56.287 0.016 0.000 1.004 173 K CB 0.597 33.097 32.500 -0.001 0.000 0.837 173 K HN -0.062 nan 8.250 nan 0.000 0.510 174 R N 0.617 121.021 120.500 -0.159 0.000 2.206 174 R HA 0.194 4.535 4.340 0.001 0.000 0.198 174 R C 0.800 176.857 176.300 -0.404 0.000 0.986 174 R CA 0.479 56.357 56.100 -0.371 0.000 1.029 174 R CB 0.043 29.910 30.300 -0.722 0.000 0.966 174 R HN 0.234 nan 8.270 nan 0.000 0.487 175 R N -0.691 119.661 120.500 -0.247 0.000 2.198 175 R HA -0.249 4.092 4.340 0.001 0.000 0.155 175 R C -0.462 175.784 176.300 -0.089 0.000 0.877 175 R CA 2.360 58.406 56.100 -0.090 0.000 1.870 175 R CB -1.181 29.124 30.300 0.009 0.000 0.812 175 R HN 0.665 nan 8.270 nan 0.000 0.662 176 H N -4.204 114.620 119.070 -0.411 0.000 2.967 176 H HA 0.643 5.200 4.556 0.001 0.000 0.318 176 H C -1.012 173.937 175.328 -0.631 0.000 1.375 176 H CA -0.853 54.959 56.048 -0.393 0.000 1.132 176 H CB 0.562 30.201 29.762 -0.204 0.000 1.848 176 H HN -0.044 nan 8.280 nan 0.000 0.524 177 F N 0.368 120.327 119.950 0.015 0.000 2.598 177 F HA 0.358 4.886 4.527 0.001 0.000 0.327 177 F C 0.624 176.452 175.800 0.045 0.000 1.057 177 F CA -0.963 57.026 58.000 -0.019 0.000 0.957 177 F CB 1.807 40.814 39.000 0.013 0.000 1.278 177 F HN 0.858 nan 8.300 nan 0.000 0.484 178 N N 0.369 119.190 118.700 0.202 0.000 2.379 178 N HA 0.118 4.858 4.740 0.001 0.000 0.260 178 N C 0.059 175.669 175.510 0.166 0.000 1.254 178 N CA -0.460 52.679 53.050 0.149 0.000 0.958 178 N CB 1.046 39.589 38.487 0.093 0.000 1.208 178 N HN 0.711 nan 8.380 nan 0.000 0.532 179 E N -0.488 119.805 120.200 0.154 0.000 2.150 179 E HA -0.120 4.230 4.350 0.001 0.000 0.193 179 E C 1.629 178.250 176.600 0.034 0.000 0.985 179 E CA 0.672 57.220 56.400 0.247 0.000 0.814 179 E CB -0.052 29.848 29.700 0.334 0.000 0.752 179 E HN 0.424 nan 8.360 nan 0.000 0.466 180 L N 1.616 122.822 121.223 -0.027 0.000 1.994 180 L HA -0.191 4.150 4.340 0.001 0.000 0.208 180 L C 2.090 178.903 176.870 -0.096 0.000 1.071 180 L CA 1.721 56.493 54.840 -0.113 0.000 0.745 180 L CB -0.854 41.165 42.059 -0.067 0.000 0.892 180 L HN 0.097 nan 8.230 nan 0.000 0.431 181 E N -0.698 119.494 120.200 -0.012 0.000 2.049 181 E HA -0.270 4.081 4.350 0.001 0.000 0.198 181 E C 2.184 178.753 176.600 -0.052 0.000 1.007 181 E CA 1.410 57.803 56.400 -0.012 0.000 0.809 181 E CB -0.307 29.448 29.700 0.090 0.000 0.749 181 E HN 0.503 nan 8.360 nan 0.000 0.450 182 A N 1.382 124.224 122.820 0.037 0.000 1.972 182 A HA -0.214 4.106 4.320 0.001 0.000 0.219 182 A C 2.332 179.964 177.584 0.079 0.000 1.169 182 A CA 1.988 54.083 52.037 0.096 0.000 0.635 182 A CB -0.635 18.540 19.000 0.292 0.000 0.810 182 A HN 0.346 nan 8.150 nan 0.000 0.446 183 S N -0.415 115.183 115.700 -0.169 0.000 2.383 183 S HA -0.095 4.376 4.470 0.001 0.000 0.227 183 S C 1.704 176.179 174.600 -0.208 0.000 1.026 183 S CA 1.332 59.248 58.200 -0.473 0.000 0.981 183 S CB -0.830 61.741 63.200 -1.048 0.000 0.818 183 S HN 0.270 nan 8.310 nan 0.000 0.472 184 V N 1.839 121.654 119.914 -0.164 0.000 2.379 184 V HA -0.091 4.030 4.120 0.001 0.000 0.245 184 V C 2.658 178.706 176.094 -0.077 0.000 1.044 184 V CA 1.343 63.577 62.300 -0.109 0.000 1.036 184 V CB -0.927 30.838 31.823 -0.097 0.000 0.664 184 V HN 0.427 nan 8.190 nan 0.000 0.453 185 V N 0.094 119.956 119.914 -0.086 0.000 2.255 185 V HA -0.264 3.857 4.120 0.001 0.000 0.247 185 V C 2.485 178.557 176.094 -0.037 0.000 1.051 185 V CA 2.195 64.443 62.300 -0.087 0.000 1.018 185 V CB -0.644 31.097 31.823 -0.138 0.000 0.641 185 V HN 0.410 nan 8.190 nan 0.000 0.445 186 V N -0.461 119.461 119.914 0.015 0.000 2.332 186 V HA -0.376 3.744 4.120 0.001 0.000 0.248 186 V C 2.434 178.551 176.094 0.039 0.000 1.055 186 V CA 2.486 64.823 62.300 0.062 0.000 1.038 186 V CB -0.722 31.216 31.823 0.191 0.000 0.651 186 V HN 0.620 nan 8.190 nan 0.000 0.450 187 Q N -0.411 119.398 119.800 0.016 0.000 2.061 187 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 187 Q C 2.033 178.040 176.000 0.012 0.000 0.984 187 Q CA 2.182 57.992 55.803 0.011 0.000 0.846 187 Q CB -0.126 28.600 28.738 -0.020 0.000 0.902 187 Q HN 0.634 nan 8.270 nan 0.000 0.421 188 D N -0.564 119.833 120.400 -0.005 0.000 2.097 188 D HA -0.140 4.501 4.640 0.001 0.000 0.195 188 D C 1.927 178.228 176.300 0.003 0.000 0.989 188 D CA 1.200 55.202 54.000 0.003 0.000 0.827 188 D CB -0.158 40.628 40.800 -0.023 0.000 0.966 188 D HN 0.123 nan 8.370 nan 0.000 0.456 189 V N 1.100 121.002 119.914 -0.020 0.000 2.358 189 V HA -0.186 3.935 4.120 0.001 0.000 0.246 189 V C 2.451 178.519 176.094 -0.043 0.000 1.047 189 V CA 1.689 63.964 62.300 -0.041 0.000 1.035 189 V CB -0.753 31.041 31.823 -0.049 0.000 0.658 189 V HN 0.184 nan 8.190 nan 0.000 0.452 190 A N -0.302 122.510 122.820 -0.014 0.000 1.972 190 A HA -0.185 4.135 4.320 0.001 0.000 0.219 190 A C 2.469 180.036 177.584 -0.028 0.000 1.169 190 A CA 2.136 54.166 52.037 -0.012 0.000 0.635 190 A CB -0.576 18.443 19.000 0.032 0.000 0.810 190 A HN 0.520 nan 8.150 nan 0.000 0.446 191 S N 0.047 115.749 115.700 0.004 0.000 2.355 191 S HA -0.023 4.447 4.470 0.001 0.000 0.222 191 S C 2.345 176.844 174.600 -0.168 0.000 1.031 191 S CA 1.135 59.354 58.200 0.033 0.000 0.993 191 S CB -0.517 62.789 63.200 0.177 0.000 0.859 191 S HN 0.803 nan 8.310 nan 0.000 0.453 192 A N 1.682 124.379 122.820 -0.206 0.000 1.883 192 A HA -0.049 4.272 4.320 0.001 0.000 0.217 192 A C 2.147 179.603 177.584 -0.212 0.000 1.186 192 A CA 1.276 53.105 52.037 -0.346 0.000 0.624 192 A CB -0.833 18.088 19.000 -0.132 0.000 0.822 192 A HN 0.445 nan 8.150 nan 0.000 0.444 193 L N -0.809 120.283 121.223 -0.217 0.000 2.046 193 L HA -0.195 4.146 4.340 0.001 0.000 0.208 193 L C 2.425 178.972 176.870 -0.538 0.000 1.077 193 L CA 1.781 56.365 54.840 -0.427 0.000 0.747 193 L CB -0.617 41.198 42.059 -0.407 0.000 0.896 193 L HN 0.443 nan 8.230 nan 0.000 0.432 194 D N -0.126 120.128 120.400 -0.243 0.000 2.144 194 D HA -0.264 4.376 4.640 0.001 0.000 0.199 194 D C 1.979 178.259 176.300 -0.034 0.000 0.984 194 D CA 1.055 55.002 54.000 -0.088 0.000 0.834 194 D CB -0.017 40.787 40.800 0.008 0.000 0.955 194 D HN 0.238 nan 8.370 nan 0.000 0.465 195 F N 0.689 120.503 119.950 -0.227 0.000 2.102 195 F HA -0.069 4.458 4.527 0.001 0.000 0.298 195 F C 1.866 177.595 175.800 -0.119 0.000 1.105 195 F CA 1.275 59.162 58.000 -0.189 0.000 1.239 195 F CB -0.380 38.364 39.000 -0.428 0.000 0.991 195 F HN -0.028 nan 8.300 nan 0.000 0.474 196 L N -0.234 120.858 121.223 -0.219 0.000 1.976 196 L HA -0.269 4.072 4.340 0.001 0.000 0.209 196 L C 2.624 179.451 176.870 -0.072 0.000 1.071 196 L CA 2.045 56.759 54.840 -0.209 0.000 0.746 196 L CB -1.379 40.653 42.059 -0.045 0.000 0.890 196 L HN 0.241 nan 8.230 nan 0.000 0.432 197 H N -0.768 118.252 119.070 -0.083 0.000 2.352 197 H HA -0.207 4.349 4.556 0.001 0.000 0.299 197 H C 2.154 177.433 175.328 -0.082 0.000 1.097 197 H CA 1.335 57.349 56.048 -0.057 0.000 1.311 197 H CB -0.088 29.666 29.762 -0.014 0.000 1.377 197 H HN 0.413 nan 8.280 nan 0.000 0.504 198 N N 1.316 120.029 118.700 0.023 0.000 2.289 198 N HA -0.147 4.594 4.740 0.001 0.000 0.184 198 N C 0.987 176.440 175.510 -0.094 0.000 1.016 198 N CA 0.899 53.928 53.050 -0.035 0.000 0.872 198 N CB 0.095 38.560 38.487 -0.037 0.000 0.973 198 N HN 0.363 nan 8.380 nan 0.000 0.433 199 K N -0.455 119.843 120.400 -0.170 0.000 2.404 199 K HA 0.125 4.445 4.320 0.001 0.000 0.194 199 K C 0.681 177.217 176.600 -0.107 0.000 1.023 199 K CA 0.388 56.564 56.287 -0.184 0.000 1.094 199 K CB 0.359 32.663 32.500 -0.327 0.000 0.841 199 K HN 0.276 nan 8.250 nan 0.000 0.523 200 G N 1.591 110.352 108.800 -0.065 0.000 2.137 200 G HA2 -0.251 3.710 3.960 0.001 0.000 0.237 200 G HA3 -0.251 3.710 3.960 0.001 0.000 0.237 200 G C -0.109 174.772 174.900 -0.032 0.000 1.002 200 G CA -0.209 44.865 45.100 -0.044 0.000 0.702 200 G HN 0.233 nan 8.290 nan 0.000 0.515 201 I N 0.809 121.372 120.570 -0.012 0.000 2.436 201 I HA 0.674 4.845 4.170 0.001 0.000 0.289 201 I C 0.493 176.673 176.117 0.104 0.000 1.010 201 I CA -0.667 60.639 61.300 0.009 0.000 1.098 201 I CB 2.022 40.007 38.000 -0.025 0.000 1.266 201 I HN 0.277 nan 8.210 nan 0.000 0.434 202 A N 4.571 127.435 122.820 0.073 0.000 2.306 202 A HA 0.335 4.656 4.320 0.001 0.000 0.314 202 A C 0.707 178.373 177.584 0.137 0.000 1.164 202 A CA -0.319 51.802 52.037 0.139 0.000 0.822 202 A CB 0.500 19.519 19.000 0.032 0.000 1.130 202 A HN 0.891 nan 8.150 nan 0.000 0.496 203 H N 1.362 120.506 119.070 0.122 0.000 2.268 203 H HA -0.052 4.505 4.556 0.001 0.000 0.304 203 H C 0.716 176.071 175.328 0.046 0.000 1.064 203 H CA 2.284 58.370 56.048 0.062 0.000 1.316 203 H CB 0.090 29.883 29.762 0.053 0.000 1.386 203 H HN 0.901 nan 8.280 nan 0.000 0.496 204 R N -0.912 119.764 120.500 0.295 0.000 3.653 204 R HA -0.163 4.177 4.340 0.001 0.000 0.485 204 R C -0.467 175.958 176.300 0.208 0.000 0.840 204 R CA 1.191 57.396 56.100 0.175 0.000 1.409 204 R CB -1.507 28.834 30.300 0.069 0.000 2.089 204 R HN 0.342 nan 8.270 nan 0.000 0.482 205 D N 0.505 121.157 120.400 0.420 0.000 2.952 205 D HA 0.192 4.833 4.640 0.001 0.000 0.373 205 D C -1.110 175.314 176.300 0.206 0.000 1.360 205 D CA -0.398 53.773 54.000 0.285 0.000 0.788 205 D CB 0.382 41.312 40.800 0.216 0.000 1.192 205 D HN 0.016 nan 8.370 nan 0.000 0.462 206 L N 2.180 123.409 121.223 0.010 0.000 2.410 206 L HA 0.369 4.710 4.340 0.001 0.000 0.273 206 L C -0.026 176.810 176.870 -0.057 0.000 1.144 206 L CA 0.693 55.390 54.840 -0.239 0.000 0.863 206 L CB 0.028 41.953 42.059 -0.224 0.000 1.140 206 L HN 0.209 nan 8.230 nan 0.000 0.463 207 K N 2.792 123.152 120.400 -0.066 0.000 2.658 207 K HA 0.455 4.775 4.320 0.001 0.000 0.293 207 K C -2.799 173.793 176.600 -0.013 0.000 1.026 207 K CA -1.495 54.792 56.287 0.001 0.000 0.871 207 K CB 0.641 33.172 32.500 0.051 0.000 1.524 207 K HN 0.022 nan 8.250 nan 0.000 0.400 208 P HA -0.245 nan 4.420 nan 0.000 0.216 208 P C 0.774 178.075 177.300 0.002 0.000 1.150 208 P CA 1.458 64.553 63.100 -0.008 0.000 0.837 208 P CB 0.073 31.776 31.700 0.004 0.000 0.786 209 E N -0.202 120.019 120.200 0.034 0.000 2.265 209 E HA -0.182 4.169 4.350 0.001 0.000 0.196 209 E C 0.795 177.427 176.600 0.055 0.000 0.996 209 E CA 1.178 57.616 56.400 0.063 0.000 0.832 209 E CB -1.449 28.308 29.700 0.095 0.000 0.756 209 E HN 0.448 nan 8.360 nan 0.000 0.491 210 N N 0.248 118.954 118.700 0.011 0.000 2.314 210 N HA 0.211 4.952 4.740 0.001 0.000 0.200 210 N C -0.358 175.102 175.510 -0.083 0.000 1.135 210 N CA -0.131 52.896 53.050 -0.039 0.000 0.835 210 N CB 0.395 38.869 38.487 -0.022 0.000 0.989 210 N HN 0.090 nan 8.380 nan 0.000 0.478 211 I N 1.533 122.063 120.570 -0.068 0.000 2.410 211 I HA 0.255 4.426 4.170 0.001 0.000 0.286 211 I C -1.200 174.871 176.117 -0.077 0.000 1.009 211 I CA -0.770 60.477 61.300 -0.088 0.000 1.111 211 I CB 1.514 39.453 38.000 -0.102 0.000 1.262 211 I HN -0.181 nan 8.210 nan 0.000 0.443 212 L N 6.136 127.315 121.223 -0.073 0.000 2.329 212 L HA 0.494 4.834 4.340 0.001 0.000 0.279 212 L C -0.491 176.325 176.870 -0.090 0.000 1.014 212 L CA -0.557 54.253 54.840 -0.050 0.000 0.814 212 L CB 1.585 43.641 42.059 -0.005 0.000 1.257 212 L HN 0.597 nan 8.230 nan 0.000 0.424 213 C N 1.724 120.960 119.300 -0.107 0.000 2.350 213 C HA 0.247 4.707 4.460 0.001 0.000 0.348 213 C C 1.909 176.852 174.990 -0.077 0.000 1.260 213 C CA -0.697 58.236 59.018 -0.140 0.000 1.966 213 C CB 0.859 28.415 27.740 -0.307 0.000 2.380 213 C HN 0.982 nan 8.230 nan 0.000 0.535 214 E N 1.309 121.426 120.200 -0.138 0.000 2.150 214 E HA -0.122 4.229 4.350 0.001 0.000 0.193 214 E C 0.205 176.588 176.600 -0.362 0.000 0.985 214 E CA 1.109 57.341 56.400 -0.281 0.000 0.814 214 E CB 0.155 29.599 29.700 -0.426 0.000 0.752 214 E HN 0.746 nan 8.360 nan 0.000 0.466 215 H N -0.751 118.351 119.070 0.054 0.000 2.492 215 H HA 0.168 4.725 4.556 0.001 0.000 0.345 215 H C -1.866 173.567 175.328 0.174 0.000 1.136 215 H CA -2.275 53.824 56.048 0.084 0.000 1.202 215 H CB 1.709 31.510 29.762 0.064 0.000 1.524 215 H HN 0.075 nan 8.280 nan 0.000 0.506 216 P HA -0.062 nan 4.420 nan 0.000 0.236 216 P C 0.426 177.773 177.300 0.078 0.000 1.177 216 P CA 0.760 63.949 63.100 0.148 0.000 0.773 216 P CB 0.339 32.081 31.700 0.070 0.000 0.878 217 N N -1.036 117.752 118.700 0.146 0.000 2.238 217 N HA 0.106 4.847 4.740 0.001 0.000 0.235 217 N C -0.112 175.459 175.510 0.102 0.000 1.209 217 N CA -0.349 52.747 53.050 0.077 0.000 0.879 217 N CB 0.200 38.708 38.487 0.034 0.000 1.136 217 N HN 0.137 nan 8.380 nan 0.000 0.517 218 Q N -0.560 119.358 119.800 0.195 0.000 2.403 218 Q HA 0.236 4.577 4.340 0.001 0.000 0.267 218 Q C -1.071 175.043 176.000 0.190 0.000 0.991 218 Q CA -0.552 55.338 55.803 0.144 0.000 0.906 218 Q CB 2.017 30.759 28.738 0.008 0.000 1.422 218 Q HN -0.113 nan 8.270 nan 0.000 0.400 219 V N 2.291 122.260 119.914 0.091 0.000 3.041 219 V HA 0.051 4.172 4.120 0.001 0.000 0.260 219 V C 0.149 176.144 176.094 -0.165 0.000 1.105 219 V CA 1.917 64.153 62.300 -0.108 0.000 1.125 219 V CB 0.280 31.893 31.823 -0.350 0.000 0.730 219 V HN 0.718 nan 8.190 nan 0.000 0.479 220 S N -1.161 114.509 115.700 -0.050 0.000 2.627 220 S HA 0.681 5.151 4.470 0.001 0.000 0.283 220 S C -3.109 171.547 174.600 0.093 0.000 1.127 220 S CA -1.566 56.615 58.200 -0.031 0.000 0.863 220 S CB 1.845 65.009 63.200 -0.061 0.000 1.121 220 S HN 0.024 nan 8.310 nan 0.000 0.479 221 P HA 0.283 nan 4.420 nan 0.000 0.268 221 P C -0.480 176.786 177.300 -0.056 0.000 1.208 221 P CA -0.385 62.710 63.100 -0.010 0.000 0.777 221 P CB 0.380 32.071 31.700 -0.014 0.000 0.875 222 V N -1.133 118.740 119.914 -0.069 0.000 2.960 222 V HA 0.699 4.820 4.120 0.001 0.000 0.315 222 V C -0.733 175.325 176.094 -0.059 0.000 1.087 222 V CA -0.905 61.343 62.300 -0.086 0.000 0.982 222 V CB 2.383 34.137 31.823 -0.115 0.000 1.039 222 V HN 0.322 nan 8.190 nan 0.000 0.437 223 K N 2.725 123.091 120.400 -0.057 0.000 2.426 223 K HA 0.671 4.992 4.320 0.001 0.000 0.251 223 K C -0.911 175.657 176.600 -0.053 0.000 0.941 223 K CA -0.704 55.562 56.287 -0.036 0.000 0.808 223 K CB 2.777 35.265 32.500 -0.020 0.000 1.265 223 K HN 0.945 nan 8.250 nan 0.000 0.432 224 I N -1.080 119.464 120.570 -0.043 0.000 2.566 224 I HA 0.627 4.798 4.170 0.001 0.000 0.303 224 I C 0.093 176.172 176.117 -0.063 0.000 0.983 224 I CA -0.537 60.728 61.300 -0.059 0.000 1.235 224 I CB 1.093 39.059 38.000 -0.056 0.000 1.386 224 I HN 0.811 nan 8.210 nan 0.000 0.494 225 C N 2.246 121.481 119.300 -0.109 0.000 3.321 225 C HA 0.743 5.203 4.460 0.001 0.000 0.363 225 C C -1.191 173.702 174.990 -0.161 0.000 1.705 225 C CA -0.551 58.306 59.018 -0.267 0.000 1.298 225 C CB 1.568 28.887 27.740 -0.702 0.000 2.086 225 C HN 0.945 nan 8.230 nan 0.000 0.438 226 D N -0.506 119.660 120.400 -0.391 0.000 2.470 226 D HA 0.363 5.004 4.640 0.001 0.000 0.233 226 D C -0.747 175.365 176.300 -0.313 0.000 1.372 226 D CA -0.406 53.447 54.000 -0.245 0.000 0.994 226 D CB 0.589 41.257 40.800 -0.220 0.000 1.377 226 D HN 0.574 nan 8.370 nan 0.000 0.586 227 F N 1.229 121.138 119.950 -0.067 0.000 2.692 227 F HA 0.185 4.713 4.527 0.001 0.000 0.303 227 F C 1.270 177.057 175.800 -0.021 0.000 1.114 227 F CA -0.076 57.870 58.000 -0.089 0.000 1.361 227 F CB 0.662 39.597 39.000 -0.109 0.000 1.063 227 F HN 0.168 nan 8.300 nan 0.000 0.550 228 D N -0.223 120.249 120.400 0.120 0.000 2.673 228 D HA 0.182 4.823 4.640 0.001 0.000 0.278 228 D C 1.703 178.028 176.300 0.042 0.000 1.393 228 D CA 0.146 54.202 54.000 0.092 0.000 0.805 228 D CB 0.101 40.959 40.800 0.096 0.000 1.110 228 D HN 0.143 nan 8.370 nan 0.000 0.476 229 L N -0.086 121.149 121.223 0.019 0.000 2.043 229 L HA -0.019 4.321 4.340 0.001 0.000 0.212 229 L C 1.440 178.303 176.870 -0.012 0.000 1.075 229 L CA 1.258 56.086 54.840 -0.020 0.000 0.752 229 L CB -0.141 41.900 42.059 -0.029 0.000 0.891 229 L HN 0.186 nan 8.230 nan 0.000 0.432 230 G N -0.255 108.546 108.800 0.001 0.000 2.394 230 G HA2 0.366 4.326 3.960 0.001 0.000 0.298 230 G HA3 0.366 4.326 3.960 0.001 0.000 0.298 230 G C -0.261 174.644 174.900 0.009 0.000 1.087 230 G CA 0.192 45.290 45.100 -0.004 0.000 1.035 230 G HN 0.322 nan 8.290 nan 0.000 0.420 252 G N 2.696 111.526 108.800 0.051 0.000 2.779 252 G HA2 -0.326 3.634 3.960 0.001 0.000 0.230 252 G HA3 -0.326 3.634 3.960 0.001 0.000 0.230 252 G C 1.207 176.213 174.900 0.178 0.000 1.243 252 G CA 1.109 46.264 45.100 0.092 0.000 0.769 252 G HN 1.032 nan 8.290 nan 0.000 0.516 253 S N 1.116 116.907 115.700 0.151 0.000 2.524 253 S HA 0.477 4.948 4.470 0.001 0.000 0.216 253 S C 2.477 177.215 174.600 0.229 0.000 0.987 253 S CA 1.290 59.624 58.200 0.224 0.000 0.909 253 S CB 0.147 63.432 63.200 0.141 0.000 0.781 253 S HN 1.324 nan 8.310 nan 0.000 0.521 254 A N 2.184 125.075 122.820 0.119 0.000 1.902 254 A HA -0.124 4.197 4.320 0.001 0.000 0.217 254 A C 1.900 179.475 177.584 -0.015 0.000 1.181 254 A CA 1.289 53.361 52.037 0.059 0.000 0.623 254 A CB -0.491 18.522 19.000 0.021 0.000 0.818 254 A HN 0.490 nan 8.150 nan 0.000 0.443 255 E N -1.482 118.637 120.200 -0.134 0.000 2.209 255 E HA -0.211 4.139 4.350 0.001 0.000 0.196 255 E C 0.979 177.278 176.600 -0.502 0.000 0.993 255 E CA 1.456 57.620 56.400 -0.394 0.000 0.819 255 E CB -0.236 29.073 29.700 -0.652 0.000 0.745 255 E HN 0.877 nan 8.360 nan 0.000 0.477 256 Y N -0.751 119.559 120.300 0.018 0.000 2.457 256 Y HA 0.224 4.775 4.550 0.001 0.000 0.263 256 Y C 0.625 176.536 175.900 0.019 0.000 1.164 256 Y CA -0.189 57.920 58.100 0.016 0.000 1.274 256 Y CB 0.152 38.621 38.460 0.015 0.000 1.097 256 Y HN -0.099 nan 8.280 nan 0.000 0.523 257 M N 0.717 120.386 119.600 0.115 0.000 2.211 257 M HA 0.434 4.915 4.480 0.001 0.000 0.356 257 M C 0.407 176.737 176.300 0.050 0.000 1.216 257 M CA -0.470 54.888 55.300 0.096 0.000 1.134 257 M CB 0.892 33.558 32.600 0.110 0.000 1.564 257 M HN 0.178 nan 8.290 nan 0.000 0.463 258 A N 4.691 127.531 122.820 0.034 0.000 2.351 258 A HA 0.372 4.693 4.320 0.001 0.000 0.257 258 A C -1.838 175.747 177.584 0.001 0.000 1.087 258 A CA -1.374 50.670 52.037 0.011 0.000 0.798 258 A CB -0.277 18.722 19.000 -0.001 0.000 1.033 258 A HN 0.630 nan 8.150 nan 0.000 0.488 259 P HA -0.246 nan 4.420 nan 0.000 0.216 259 P C 1.287 178.578 177.300 -0.015 0.000 1.154 259 P CA 1.878 64.975 63.100 -0.004 0.000 0.865 259 P CB 0.107 31.803 31.700 -0.006 0.000 0.789 260 E N -0.568 119.615 120.200 -0.029 0.000 2.274 260 E HA -0.070 4.280 4.350 0.001 0.000 0.194 260 E C 1.762 178.312 176.600 -0.083 0.000 0.996 260 E CA 1.056 57.427 56.400 -0.048 0.000 0.840 260 E CB -1.091 28.578 29.700 -0.052 0.000 0.772 260 E HN 0.123 nan 8.360 nan 0.000 0.491 261 V N 1.576 121.440 119.914 -0.083 0.000 2.379 261 V HA -0.154 3.967 4.120 0.001 0.000 0.243 261 V C 2.561 178.585 176.094 -0.118 0.000 1.035 261 V CA 1.229 63.437 62.300 -0.153 0.000 1.035 261 V CB -0.081 31.683 31.823 -0.099 0.000 0.673 261 V HN 0.235 nan 8.190 nan 0.000 0.457 262 V N 0.031 119.952 119.914 0.011 0.000 2.332 262 V HA -0.275 3.846 4.120 0.001 0.000 0.248 262 V C 2.487 178.618 176.094 0.061 0.000 1.055 262 V CA 2.611 64.964 62.300 0.089 0.000 1.038 262 V CB -0.353 31.513 31.823 0.071 0.000 0.651 262 V HN 0.643 nan 8.190 nan 0.000 0.450 263 E N -0.005 120.200 120.200 0.008 0.000 2.110 263 E HA -0.155 4.196 4.350 0.001 0.000 0.193 263 E C 2.171 178.765 176.600 -0.011 0.000 0.988 263 E CA 1.477 57.882 56.400 0.009 0.000 0.804 263 E CB -0.265 29.435 29.700 0.001 0.000 0.745 263 E HN 0.722 nan 8.360 nan 0.000 0.458 264 A N -0.099 122.669 122.820 -0.087 0.000 2.067 264 A HA -0.104 4.216 4.320 0.001 0.000 0.219 264 A C 1.587 179.111 177.584 -0.100 0.000 1.158 264 A CA 0.659 52.609 52.037 -0.145 0.000 0.661 264 A CB -0.460 18.378 19.000 -0.270 0.000 0.801 264 A HN 0.174 nan 8.150 nan 0.000 0.452 265 F N 0.913 120.852 119.950 -0.018 0.000 2.797 265 F HA 0.108 4.635 4.527 0.001 0.000 0.302 265 F C 1.611 177.393 175.800 -0.030 0.000 1.130 265 F CA -0.209 57.778 58.000 -0.022 0.000 1.387 265 F CB -0.413 38.578 39.000 -0.015 0.000 1.107 265 F HN 0.191 nan 8.300 nan 0.000 0.577 266 S N -0.865 114.915 115.700 0.133 0.000 2.603 266 S HA 0.140 4.611 4.470 0.001 0.000 0.268 266 S C 1.210 175.812 174.600 0.004 0.000 1.317 266 S CA -0.538 57.696 58.200 0.057 0.000 1.012 266 S CB 1.389 64.608 63.200 0.032 0.000 0.926 266 S HN 0.162 nan 8.310 nan 0.000 0.539 267 E N 1.163 121.346 120.200 -0.029 0.000 2.077 267 E HA -0.146 4.205 4.350 0.001 0.000 0.193 267 E C 2.203 178.704 176.600 -0.166 0.000 0.989 267 E CA 1.661 58.016 56.400 -0.075 0.000 0.800 267 E CB -0.145 29.515 29.700 -0.065 0.000 0.746 267 E HN 0.829 nan 8.360 nan 0.000 0.452 268 E N 0.813 120.896 120.200 -0.195 0.000 2.118 268 E HA -0.212 4.138 4.350 0.001 0.000 0.195 268 E C 2.109 178.380 176.600 -0.548 0.000 0.992 268 E CA 1.298 57.430 56.400 -0.447 0.000 0.804 268 E CB -0.533 29.035 29.700 -0.220 0.000 0.741 268 E HN 0.254 nan 8.360 nan 0.000 0.458 269 A N 2.250 124.959 122.820 -0.184 0.000 1.902 269 A HA -0.210 4.111 4.320 0.001 0.000 0.217 269 A C 2.539 180.058 177.584 -0.108 0.000 1.181 269 A CA 2.588 54.581 52.037 -0.074 0.000 0.623 269 A CB -0.772 18.218 19.000 -0.016 0.000 0.818 269 A HN 0.448 nan 8.150 nan 0.000 0.443 270 S N 0.255 115.881 115.700 -0.122 0.000 2.368 270 S HA -0.142 4.328 4.470 0.001 0.000 0.225 270 S C 1.868 176.377 174.600 -0.152 0.000 1.030 270 S CA 1.425 59.562 58.200 -0.105 0.000 0.999 270 S CB -0.831 62.324 63.200 -0.075 0.000 0.844 270 S HN 0.489 nan 8.310 nan 0.000 0.459 271 I N 0.601 121.022 120.570 -0.248 0.000 2.127 271 I HA -0.211 3.959 4.170 0.001 0.000 0.241 271 I C 2.478 178.498 176.117 -0.161 0.000 1.075 271 I CA 1.859 63.000 61.300 -0.265 0.000 1.334 271 I CB -0.575 37.179 38.000 -0.409 0.000 1.040 271 I HN 0.293 nan 8.210 nan 0.000 0.405 272 Y N 0.171 120.440 120.300 -0.052 0.000 2.314 272 Y HA -0.246 4.305 4.550 0.001 0.000 0.293 272 Y C 2.314 178.169 175.900 -0.075 0.000 1.129 272 Y CA 0.642 58.712 58.100 -0.051 0.000 1.201 272 Y CB -0.343 38.096 38.460 -0.034 0.000 0.999 272 Y HN 0.235 nan 8.280 nan 0.000 0.541 273 D N 0.957 121.381 120.400 0.040 0.000 2.265 273 D HA -0.170 4.471 4.640 0.001 0.000 0.208 273 D C 1.344 177.597 176.300 -0.078 0.000 0.977 273 D CA 1.326 55.311 54.000 -0.024 0.000 0.871 273 D CB -0.037 40.736 40.800 -0.045 0.000 0.925 273 D HN 0.218 nan 8.370 nan 0.000 0.485 274 K N -0.921 119.382 120.400 -0.161 0.000 2.379 274 K HA 0.168 4.489 4.320 0.001 0.000 0.194 274 K C 1.798 178.258 176.600 -0.233 0.000 1.031 274 K CA -0.024 56.046 56.287 -0.362 0.000 1.037 274 K CB 0.355 32.339 32.500 -0.860 0.000 0.824 274 K HN -0.081 nan 8.250 nan 0.000 0.516 275 R N 0.509 120.978 120.500 -0.052 0.000 2.280 275 R HA -0.082 4.259 4.340 0.001 0.000 0.207 275 R C 2.080 178.444 176.300 0.107 0.000 1.043 275 R CA 0.917 57.056 56.100 0.064 0.000 1.006 275 R CB -0.877 29.485 30.300 0.103 0.000 0.885 275 R HN 0.468 nan 8.270 nan 0.000 0.467 276 C N -0.491 118.844 119.300 0.060 0.000 2.403 276 C HA -0.100 4.360 4.460 0.001 0.000 0.277 276 C C 1.707 176.794 174.990 0.162 0.000 1.248 276 C CA 0.469 59.532 59.018 0.073 0.000 1.762 276 C CB -0.693 27.053 27.740 0.009 0.000 2.014 276 C HN 0.323 nan 8.230 nan 0.000 0.486 277 D N 1.159 121.664 120.400 0.176 0.000 2.178 277 D HA -0.033 4.607 4.640 0.001 0.000 0.202 277 D C 2.213 178.627 176.300 0.190 0.000 0.974 277 D CA 0.991 55.116 54.000 0.209 0.000 0.841 277 D CB -0.227 40.766 40.800 0.323 0.000 0.953 277 D HN 0.389 nan 8.370 nan 0.000 0.478 278 L N -0.015 121.334 121.223 0.211 0.000 2.179 278 L HA -0.081 4.260 4.340 0.001 0.000 0.208 278 L C 2.207 179.178 176.870 0.169 0.000 1.096 278 L CA 0.774 55.715 54.840 0.168 0.000 0.779 278 L CB -1.289 40.868 42.059 0.163 0.000 0.922 278 L HN 0.318 nan 8.230 nan 0.000 0.443 279 W N 1.312 122.631 121.300 0.031 0.000 2.354 279 W HA -0.224 4.436 4.660 0.001 0.000 0.315 279 W C 2.402 178.932 176.519 0.019 0.000 1.206 279 W CA 1.821 59.174 57.345 0.014 0.000 1.290 279 W CB -0.327 29.131 29.460 -0.002 0.000 1.152 279 W HN 0.138 nan 8.180 nan 0.000 0.489 280 S N 1.497 117.411 115.700 0.357 0.000 2.365 280 S HA -0.270 4.200 4.470 0.001 0.000 0.225 280 S C 1.743 176.385 174.600 0.070 0.000 1.039 280 S CA 1.798 60.131 58.200 0.221 0.000 1.033 280 S CB -1.069 62.236 63.200 0.175 0.000 0.887 280 S HN 0.285 nan 8.310 nan 0.000 0.447 281 L N 2.221 123.474 121.223 0.050 0.000 2.042 281 L HA -0.019 4.322 4.340 0.001 0.000 0.210 281 L C 2.276 179.131 176.870 -0.026 0.000 1.076 281 L CA 2.081 56.927 54.840 0.010 0.000 0.749 281 L CB -1.440 40.632 42.059 0.022 0.000 0.893 281 L HN 0.308 nan 8.230 nan 0.000 0.432 282 G N -1.142 107.610 108.800 -0.081 0.000 2.440 282 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 282 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 282 G C 1.540 176.328 174.900 -0.186 0.000 1.154 282 G CA 1.162 46.155 45.100 -0.177 0.000 0.767 282 G HN 0.353 nan 8.290 nan 0.000 0.552 283 V N 1.023 120.813 119.914 -0.207 0.000 2.343 283 V HA -0.131 3.990 4.120 0.001 0.000 0.247 283 V C 2.777 178.875 176.094 0.006 0.000 1.051 283 V CA 1.522 63.745 62.300 -0.129 0.000 1.036 283 V CB -0.365 31.442 31.823 -0.028 0.000 0.654 283 V HN 0.392 nan 8.190 nan 0.000 0.451 284 I N -0.543 120.037 120.570 0.018 0.000 2.226 284 I HA -0.232 3.939 4.170 0.001 0.000 0.245 284 I C 2.374 178.529 176.117 0.063 0.000 1.100 284 I CA 1.278 62.603 61.300 0.041 0.000 1.374 284 I CB -0.329 37.679 38.000 0.015 0.000 1.057 284 I HN 0.306 nan 8.210 nan 0.000 0.413 285 L N 0.082 121.335 121.223 0.050 0.000 2.046 285 L HA -0.265 4.076 4.340 0.001 0.000 0.208 285 L C 2.453 179.393 176.870 0.118 0.000 1.077 285 L CA 1.885 56.762 54.840 0.061 0.000 0.747 285 L CB -0.968 41.095 42.059 0.007 0.000 0.896 285 L HN 0.215 nan 8.230 nan 0.000 0.432 286 Y N -0.037 120.273 120.300 0.017 0.000 2.165 286 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 286 Y C 2.328 178.273 175.900 0.075 0.000 1.155 286 Y CA 2.180 60.363 58.100 0.138 0.000 1.164 286 Y CB -0.260 38.180 38.460 -0.033 0.000 0.978 286 Y HN 0.245 nan 8.280 nan 0.000 0.513 287 I N -0.562 120.164 120.570 0.260 0.000 2.179 287 I HA -0.342 3.829 4.170 0.001 0.000 0.242 287 I C 2.314 178.482 176.117 0.085 0.000 1.088 287 I CA 1.262 62.650 61.300 0.147 0.000 1.357 287 I CB -0.492 37.591 38.000 0.138 0.000 1.051 287 I HN 0.209 nan 8.210 nan 0.000 0.409 288 L N 0.104 121.403 121.223 0.126 0.000 2.042 288 L HA -0.233 4.108 4.340 0.001 0.000 0.210 288 L C 2.469 179.442 176.870 0.171 0.000 1.076 288 L CA 1.415 56.393 54.840 0.230 0.000 0.749 288 L CB -0.534 41.627 42.059 0.170 0.000 0.893 288 L HN 0.302 nan 8.230 nan 0.000 0.432 289 L N -0.974 120.223 121.223 -0.043 0.000 2.179 289 L HA -0.097 4.244 4.340 0.001 0.000 0.208 289 L C 2.540 179.039 176.870 -0.618 0.000 1.096 289 L CA 1.402 56.065 54.840 -0.294 0.000 0.779 289 L CB -0.284 41.484 42.059 -0.485 0.000 0.922 289 L HN 0.392 nan 8.230 nan 0.000 0.443 290 S N -2.134 113.160 115.700 -0.676 0.000 2.575 290 S HA 0.255 4.726 4.470 0.001 0.000 0.230 290 S C 1.466 175.715 174.600 -0.585 0.000 1.062 290 S CA 0.473 58.127 58.200 -0.909 0.000 0.913 290 S CB 1.194 63.672 63.200 -1.204 0.000 0.837 290 S HN 0.397 nan 8.310 nan 0.000 0.487 291 G N 0.741 109.362 108.800 -0.299 0.000 2.176 291 G HA2 -0.157 3.803 3.960 0.001 0.000 0.232 291 G HA3 -0.157 3.803 3.960 0.001 0.000 0.232 291 G C -0.120 174.840 174.900 0.100 0.000 0.986 291 G CA 0.280 45.364 45.100 -0.027 0.000 0.643 291 G HN 1.161 nan 8.290 nan 0.000 0.522 292 Y N -1.964 118.437 120.300 0.169 0.000 2.625 292 Y HA 0.832 5.382 4.550 0.001 0.000 0.338 292 Y C -2.916 173.142 175.900 0.264 0.000 1.123 292 Y CA -2.774 55.433 58.100 0.179 0.000 1.046 292 Y CB 0.871 39.419 38.460 0.147 0.000 1.299 292 Y HN 0.065 nan 8.280 nan 0.000 0.464 293 P HA 0.266 nan 4.420 nan 0.000 0.281 293 P C -2.325 174.881 177.300 -0.157 0.000 1.249 293 P CA -2.017 61.149 63.100 0.109 0.000 0.810 293 P CB 1.688 33.438 31.700 0.084 0.000 1.008 294 P HA -0.007 nan 4.420 nan 0.000 0.218 294 P C -0.155 176.562 177.300 -0.971 0.000 1.152 294 P CA 1.201 63.490 63.100 -1.353 0.000 0.826 294 P CB 0.116 30.619 31.700 -1.995 0.000 0.790 295 F N -0.331 119.515 119.950 -0.173 0.000 2.458 295 F HA 0.445 4.973 4.527 0.001 0.000 0.336 295 F C 0.198 175.989 175.800 -0.014 0.000 1.114 295 F CA -1.146 56.829 58.000 -0.042 0.000 0.987 295 F CB 1.822 40.843 39.000 0.034 0.000 1.130 295 F HN -0.397 nan 8.300 nan 0.000 0.458 296 V N 1.876 121.876 119.914 0.142 0.000 2.709 296 V HA 0.718 4.839 4.120 0.001 0.000 0.308 296 V C -0.024 176.111 176.094 0.069 0.000 1.062 296 V CA -0.929 61.415 62.300 0.072 0.000 0.901 296 V CB 2.114 33.949 31.823 0.020 0.000 1.003 296 V HN 0.908 nan 8.190 nan 0.000 0.425 297 G N 3.853 112.679 108.800 0.042 0.000 2.332 297 G HA2 0.689 4.650 3.960 0.001 0.000 0.310 297 G HA3 0.689 4.650 3.960 0.001 0.000 0.310 297 G C -0.395 174.531 174.900 0.043 0.000 1.123 297 G CA -0.640 44.482 45.100 0.036 0.000 0.873 297 G HN 0.793 nan 8.290 nan 0.000 0.460 298 R N 1.547 122.073 120.500 0.044 0.000 2.539 298 R HA 0.281 4.622 4.340 0.001 0.000 0.295 298 R C 0.712 177.041 176.300 0.048 0.000 1.138 298 R CA -0.653 55.476 56.100 0.048 0.000 0.936 298 R CB -0.041 30.275 30.300 0.027 0.000 1.182 298 R HN 0.574 nan 8.270 nan 0.000 0.459 299 C N 0.312 119.649 119.300 0.061 0.000 2.462 299 C HA 0.389 4.850 4.460 0.001 0.000 0.278 299 C C 1.340 176.354 174.990 0.040 0.000 1.253 299 C CA 1.279 60.326 59.018 0.048 0.000 1.713 299 C CB -0.897 26.874 27.740 0.051 0.000 2.049 299 C HN 0.996 nan 8.230 nan 0.000 0.477 300 G N -0.207 108.619 108.800 0.045 0.000 3.074 300 G HA2 0.411 4.372 3.960 0.001 0.000 0.127 300 G HA3 0.411 4.372 3.960 0.001 0.000 0.127 300 G C -0.153 174.771 174.900 0.040 0.000 1.216 300 G CA 0.728 45.849 45.100 0.035 0.000 1.390 300 G HN 1.182 nan 8.290 nan 0.000 0.676 301 S N 0.769 116.493 115.700 0.040 0.000 2.701 301 S HA 0.397 4.868 4.470 0.001 0.000 0.228 301 S C -0.988 173.640 174.600 0.047 0.000 0.948 301 S CA 0.519 58.747 58.200 0.046 0.000 1.129 301 S CB 0.370 63.589 63.200 0.032 0.000 1.352 301 S HN 0.874 nan 8.310 nan 0.000 0.446 302 D N 0.740 121.170 120.400 0.051 0.000 2.945 302 D HA 0.311 4.951 4.640 0.001 0.000 0.340 302 D C 0.201 176.523 176.300 0.037 0.000 1.240 302 D CA -0.209 53.814 54.000 0.039 0.000 0.749 302 D CB -0.130 40.685 40.800 0.025 0.000 1.217 302 D HN 0.453 nan 8.370 nan 0.000 0.514 303 C N -2.077 117.258 119.300 0.057 0.000 3.213 303 C HA 0.967 5.428 4.460 0.001 0.000 0.319 303 C C 0.715 175.707 174.990 0.004 0.000 1.386 303 C CA -0.680 58.356 59.018 0.031 0.000 1.494 303 C CB 1.219 29.001 27.740 0.070 0.000 1.905 303 C HN 0.319 nan 8.230 nan 0.000 0.456 304 G N 0.671 109.392 108.800 -0.132 0.000 2.639 304 G HA2 0.511 4.472 3.960 0.001 0.000 0.312 304 G HA3 0.511 4.472 3.960 0.001 0.000 0.312 304 G C -0.945 173.710 174.900 -0.407 0.000 0.911 304 G CA -0.046 44.930 45.100 -0.206 0.000 1.410 304 G HN 0.718 nan 8.290 nan 0.000 0.469 311 C N 4.476 123.312 119.300 -0.773 0.000 2.369 311 C HA 0.826 5.286 4.460 0.001 0.000 0.322 311 C C -1.508 173.396 174.990 -0.143 0.000 1.258 311 C CA -1.495 57.307 59.018 -0.360 0.000 1.487 311 C CB 0.961 28.551 27.740 -0.249 0.000 2.165 311 C HN 0.705 nan 8.230 nan 0.000 0.483 312 P HA 0.036 nan 4.420 nan 0.000 0.217 312 P C 1.450 178.740 177.300 -0.016 0.000 1.154 312 P CA 1.826 64.898 63.100 -0.045 0.000 0.841 312 P CB 0.083 31.762 31.700 -0.034 0.000 0.788 313 A N -0.671 122.144 122.820 -0.008 0.000 1.877 313 A HA -0.211 4.110 4.320 0.001 0.000 0.216 313 A C 2.431 180.030 177.584 0.025 0.000 1.186 313 A CA 1.731 53.776 52.037 0.013 0.000 0.620 313 A CB -1.751 17.259 19.000 0.016 0.000 0.822 313 A HN 0.202 nan 8.150 nan 0.000 0.443 314 C N -1.156 118.174 119.300 0.051 0.000 2.398 314 C HA -0.163 4.297 4.460 0.001 0.000 0.276 314 C C 2.887 177.884 174.990 0.013 0.000 1.222 314 C CA 1.494 60.565 59.018 0.089 0.000 1.746 314 C CB -1.241 26.647 27.740 0.246 0.000 2.039 314 C HN 0.732 nan 8.230 nan 0.000 0.470 315 Q N 0.420 120.194 119.800 -0.044 0.000 2.172 315 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 315 Q C 2.267 178.048 176.000 -0.366 0.000 0.964 315 Q CA 1.068 56.718 55.803 -0.254 0.000 0.855 315 Q CB -0.362 28.218 28.738 -0.263 0.000 0.918 315 Q HN 0.773 nan 8.270 nan 0.000 0.444 316 N N -0.141 118.503 118.700 -0.094 0.000 2.104 316 N HA -0.179 4.562 4.740 0.001 0.000 0.190 316 N C 1.666 177.206 175.510 0.050 0.000 1.024 316 N CA 1.231 54.311 53.050 0.051 0.000 0.853 316 N CB 0.029 38.556 38.487 0.068 0.000 1.008 316 N HN 0.243 nan 8.380 nan 0.000 0.424 317 M N 0.695 120.304 119.600 0.015 0.000 2.175 317 M HA -0.085 4.395 4.480 0.001 0.000 0.264 317 M C 2.256 178.575 176.300 0.032 0.000 1.063 317 M CA 0.566 55.887 55.300 0.035 0.000 1.119 317 M CB -1.201 31.421 32.600 0.036 0.000 1.377 317 M HN 0.244 nan 8.290 nan 0.000 0.415 318 L N 0.300 121.501 121.223 -0.036 0.000 1.994 318 L HA -0.125 4.215 4.340 0.001 0.000 0.208 318 L C 2.155 179.046 176.870 0.034 0.000 1.071 318 L CA 1.939 56.757 54.840 -0.037 0.000 0.745 318 L CB -1.083 40.881 42.059 -0.158 0.000 0.892 318 L HN 0.156 nan 8.230 nan 0.000 0.431 319 F N -0.088 119.870 119.950 0.014 0.000 2.161 319 F HA -0.249 4.279 4.527 0.001 0.000 0.300 319 F C 2.616 178.384 175.800 -0.054 0.000 1.089 319 F CA 1.261 59.241 58.000 -0.034 0.000 1.282 319 F CB -0.179 38.804 39.000 -0.028 0.000 1.010 319 F HN 0.275 nan 8.300 nan 0.000 0.485 320 E N -0.121 120.180 120.200 0.169 0.000 2.072 320 E HA -0.215 4.135 4.350 0.001 0.000 0.191 320 E C 2.324 178.961 176.600 0.062 0.000 0.985 320 E CA 1.171 57.623 56.400 0.086 0.000 0.801 320 E CB -0.103 29.641 29.700 0.074 0.000 0.750 320 E HN 0.172 nan 8.360 nan 0.000 0.452 321 S N -0.039 115.713 115.700 0.086 0.000 2.368 321 S HA -0.137 4.333 4.470 0.001 0.000 0.225 321 S C 1.955 176.573 174.600 0.030 0.000 1.030 321 S CA 1.078 59.357 58.200 0.131 0.000 0.999 321 S CB -0.260 63.068 63.200 0.213 0.000 0.844 321 S HN 0.287 nan 8.310 nan 0.000 0.459 322 I N 1.336 121.829 120.570 -0.129 0.000 2.127 322 I HA -0.228 3.943 4.170 0.001 0.000 0.241 322 I C 2.824 178.757 176.117 -0.305 0.000 1.075 322 I CA 1.515 62.537 61.300 -0.463 0.000 1.334 322 I CB -0.418 37.406 38.000 -0.293 0.000 1.040 322 I HN 0.410 nan 8.210 nan 0.000 0.405 323 Q N 0.050 119.752 119.800 -0.163 0.000 2.167 323 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 323 Q C 2.091 178.051 176.000 -0.066 0.000 0.970 323 Q CA 1.246 56.965 55.803 -0.140 0.000 0.855 323 Q CB -0.123 28.555 28.738 -0.099 0.000 0.911 323 Q HN 0.538 nan 8.270 nan 0.000 0.438 324 E N -0.505 119.689 120.200 -0.010 0.000 2.106 324 E HA -0.121 4.230 4.350 0.001 0.000 0.192 324 E C 1.000 177.657 176.600 0.096 0.000 0.984 324 E CA 0.721 57.146 56.400 0.041 0.000 0.806 324 E CB 0.068 29.808 29.700 0.066 0.000 0.750 324 E HN 0.508 nan 8.360 nan 0.000 0.458 325 G N 1.178 110.067 108.800 0.149 0.000 2.179 325 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 325 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 325 G C -0.075 175.134 174.900 0.514 0.000 0.977 325 G CA 0.412 45.721 45.100 0.347 0.000 0.641 325 G HN 0.093 nan 8.290 nan 0.000 0.533 326 K N 0.359 120.982 120.400 0.372 0.000 2.258 326 K HA 0.562 4.882 4.320 0.001 0.000 0.284 326 K C 0.009 176.735 176.600 0.211 0.000 1.051 326 K CA -0.254 56.148 56.287 0.193 0.000 0.923 326 K CB 1.031 33.568 32.500 0.061 0.000 1.046 326 K HN 0.677 nan 8.250 nan 0.000 0.474 327 Y N -0.979 119.222 120.300 -0.165 0.000 2.677 327 Y HA 0.583 5.134 4.550 0.001 0.000 0.334 327 Y C -0.615 175.031 175.900 -0.424 0.000 1.154 327 Y CA -1.277 56.563 58.100 -0.433 0.000 1.070 327 Y CB 1.344 39.282 38.460 -0.870 0.000 1.294 327 Y HN 0.283 nan 8.280 nan 0.000 0.475 328 E N 0.697 120.668 120.200 -0.383 0.000 2.336 328 E HA 0.370 4.720 4.350 0.001 0.000 0.267 328 E C -1.901 174.404 176.600 -0.491 0.000 0.906 328 E CA -0.877 55.282 56.400 -0.402 0.000 0.781 328 E CB 2.497 32.103 29.700 -0.157 0.000 1.261 328 E HN 0.712 nan 8.360 nan 0.000 0.436 329 F N 1.637 121.411 119.950 -0.292 0.000 2.319 329 F HA 0.286 4.814 4.527 0.001 0.000 0.356 329 F C -1.945 173.784 175.800 -0.119 0.000 1.100 329 F CA -1.967 55.668 58.000 -0.608 0.000 1.220 329 F CB 1.052 39.670 39.000 -0.638 0.000 1.506 329 F HN -0.050 nan 8.300 nan 0.000 0.512 330 P HA 0.003 nan 4.420 nan 0.000 0.264 330 P C 0.423 177.942 177.300 0.366 0.000 1.193 330 P CA 0.192 63.467 63.100 0.291 0.000 0.763 330 P CB 0.868 32.746 31.700 0.296 0.000 0.810 331 D N 3.023 123.560 120.400 0.228 0.000 2.149 331 D HA -0.214 4.427 4.640 0.001 0.000 0.194 331 D C 1.704 178.116 176.300 0.187 0.000 1.001 331 D CA 1.535 55.652 54.000 0.196 0.000 0.849 331 D CB -0.095 40.777 40.800 0.119 0.000 0.939 331 D HN 0.567 nan 8.370 nan 0.000 0.449 332 K N 0.127 120.620 120.400 0.156 0.000 2.211 332 K HA -0.130 4.191 4.320 0.001 0.000 0.204 332 K C 0.759 177.413 176.600 0.089 0.000 1.047 332 K CA 1.476 57.823 56.287 0.100 0.000 0.935 332 K CB 0.125 32.669 32.500 0.073 0.000 0.728 332 K HN 0.106 nan 8.250 nan 0.000 0.452 333 D N -1.185 119.303 120.400 0.147 0.000 2.454 333 D HA 0.032 4.672 4.640 0.001 0.000 0.219 333 D C 0.929 177.114 176.300 -0.191 0.000 1.081 333 D CA 0.337 54.317 54.000 -0.033 0.000 0.867 333 D CB 0.081 40.860 40.800 -0.035 0.000 1.054 333 D HN 0.339 nan 8.370 nan 0.000 0.500 334 W N 1.415 122.753 121.300 0.063 0.000 2.975 334 W HA 0.379 5.040 4.660 0.001 0.000 0.316 334 W C 2.182 178.667 176.519 -0.056 0.000 1.131 334 W CA -0.051 57.260 57.345 -0.056 0.000 1.624 334 W CB 0.254 29.707 29.460 -0.011 0.000 1.038 334 W HN -0.116 nan 8.180 nan 0.000 0.571 335 A N 0.424 123.389 122.820 0.240 0.000 1.972 335 A HA -0.257 4.063 4.320 0.001 0.000 0.219 335 A C 1.516 179.177 177.584 0.127 0.000 1.169 335 A CA 2.229 54.362 52.037 0.160 0.000 0.635 335 A CB -1.208 17.875 19.000 0.138 0.000 0.810 335 A HN 0.655 nan 8.150 nan 0.000 0.446 336 H N -2.896 116.170 119.070 -0.007 0.000 2.575 336 H HA 0.521 5.078 4.556 0.001 0.000 0.267 336 H C 0.374 175.682 175.328 -0.033 0.000 0.966 336 H CA -0.445 55.590 56.048 -0.022 0.000 1.165 336 H CB -0.226 29.516 29.762 -0.034 0.000 1.433 336 H HN 0.348 nan 8.280 nan 0.000 0.544 337 I N 2.869 123.135 120.570 -0.506 0.000 2.529 337 I HA 0.000 4.171 4.170 0.001 0.000 0.284 337 I C 0.611 176.620 176.117 -0.180 0.000 1.082 337 I CA -0.537 60.507 61.300 -0.427 0.000 1.406 337 I CB 0.982 38.699 38.000 -0.471 0.000 1.405 337 I HN 0.436 nan 8.210 nan 0.000 0.548 338 S N 4.251 119.887 115.700 -0.106 0.000 2.566 338 S HA -0.035 4.435 4.470 0.001 0.000 0.280 338 S C 1.133 175.678 174.600 -0.092 0.000 1.343 338 S CA -0.812 57.367 58.200 -0.035 0.000 1.036 338 S CB 0.760 64.011 63.200 0.085 0.000 0.866 338 S HN 0.770 nan 8.310 nan 0.000 0.526 339 C N 1.891 121.159 119.300 -0.054 0.000 2.425 339 C HA 0.036 4.497 4.460 0.001 0.000 0.277 339 C C 3.133 178.083 174.990 -0.067 0.000 1.280 339 C CA 0.853 59.826 59.018 -0.075 0.000 1.744 339 C CB -2.134 25.589 27.740 -0.027 0.000 1.989 339 C HN 1.013 nan 8.230 nan 0.000 0.491 340 A N 0.775 123.602 122.820 0.013 0.000 1.877 340 A HA 0.035 4.356 4.320 0.001 0.000 0.216 340 A C 2.386 179.879 177.584 -0.152 0.000 1.186 340 A CA 2.143 54.246 52.037 0.110 0.000 0.620 340 A CB -0.953 18.236 19.000 0.315 0.000 0.822 340 A HN 0.559 nan 8.150 nan 0.000 0.443 341 A N -0.119 122.374 122.820 -0.546 0.000 1.877 341 A HA -0.188 4.133 4.320 0.001 0.000 0.216 341 A C 2.120 179.331 177.584 -0.622 0.000 1.186 341 A CA 1.879 53.241 52.037 -1.125 0.000 0.620 341 A CB -0.498 17.926 19.000 -0.959 0.000 0.822 341 A HN 0.540 nan 8.150 nan 0.000 0.443 342 K N -0.488 119.633 120.400 -0.464 0.000 2.097 342 K HA -0.173 4.148 4.320 0.001 0.000 0.206 342 K C 1.852 178.295 176.600 -0.262 0.000 1.049 342 K CA 1.334 57.276 56.287 -0.575 0.000 0.933 342 K CB -0.235 31.750 32.500 -0.860 0.000 0.717 342 K HN 0.657 nan 8.250 nan 0.000 0.442 343 D N 1.097 121.396 120.400 -0.169 0.000 2.117 343 D HA -0.167 4.474 4.640 0.001 0.000 0.197 343 D C 2.007 178.260 176.300 -0.078 0.000 0.987 343 D CA 0.794 54.777 54.000 -0.030 0.000 0.829 343 D CB 0.186 41.034 40.800 0.080 0.000 0.961 343 D HN 0.025 nan 8.370 nan 0.000 0.460 344 L N 1.247 122.291 121.223 -0.297 0.000 1.994 344 L HA -0.117 4.223 4.340 0.001 0.000 0.208 344 L C 2.421 179.141 176.870 -0.250 0.000 1.071 344 L CA 1.382 55.924 54.840 -0.497 0.000 0.745 344 L CB -0.756 40.859 42.059 -0.740 0.000 0.892 344 L HN 0.061 nan 8.230 nan 0.000 0.431 345 I N -0.343 120.102 120.570 -0.207 0.000 2.194 345 I HA -0.361 3.810 4.170 0.001 0.000 0.246 345 I C 2.571 178.672 176.117 -0.027 0.000 1.093 345 I CA 1.703 62.946 61.300 -0.094 0.000 1.355 345 I CB -0.566 37.461 38.000 0.044 0.000 1.046 345 I HN 0.521 nan 8.210 nan 0.000 0.413 346 S N 0.339 116.100 115.700 0.103 0.000 2.447 346 S HA -0.146 4.324 4.470 0.001 0.000 0.233 346 S C 1.804 176.454 174.600 0.083 0.000 1.006 346 S CA 0.825 59.130 58.200 0.176 0.000 0.957 346 S CB -0.301 63.027 63.200 0.213 0.000 0.773 346 S HN 0.439 nan 8.310 nan 0.000 0.507 347 K N 0.191 120.606 120.400 0.026 0.000 2.393 347 K HA 0.376 4.697 4.320 0.001 0.000 0.193 347 K C 1.380 177.991 176.600 0.018 0.000 1.026 347 K CA 0.120 56.427 56.287 0.034 0.000 1.064 347 K CB 0.035 32.560 32.500 0.043 0.000 0.833 347 K HN 0.372 nan 8.250 nan 0.000 0.521 348 L N 0.060 121.260 121.223 -0.038 0.000 2.362 348 L HA 0.117 4.457 4.340 0.001 0.000 0.204 348 L C 0.901 177.703 176.870 -0.114 0.000 1.060 348 L CA 0.208 55.018 54.840 -0.051 0.000 0.827 348 L CB 0.203 42.201 42.059 -0.100 0.000 1.027 348 L HN 0.053 nan 8.230 nan 0.000 0.474 349 L N 1.903 122.955 121.223 -0.285 0.000 2.672 349 L HA 0.161 4.502 4.340 0.001 0.000 0.238 349 L C -0.742 176.095 176.870 -0.054 0.000 1.392 349 L CA -0.269 54.202 54.840 -0.616 0.000 1.238 349 L CB -0.254 41.258 42.059 -0.912 0.000 1.548 349 L HN -0.035 nan 8.230 nan 0.000 0.423 350 V N 0.530 120.584 119.914 0.234 0.000 2.459 350 V HA 0.269 4.390 4.120 0.001 0.000 0.295 350 V C 1.206 177.552 176.094 0.421 0.000 1.029 350 V CA -0.594 61.886 62.300 0.298 0.000 0.874 350 V CB 2.035 33.957 31.823 0.165 0.000 0.985 350 V HN 0.506 nan 8.190 nan 0.000 0.438 351 R N 1.233 121.913 120.500 0.301 0.000 2.075 351 R HA -0.067 4.274 4.340 0.001 0.000 0.232 351 R C 0.506 176.808 176.300 0.003 0.000 1.126 351 R CA 1.000 57.167 56.100 0.111 0.000 0.963 351 R CB 0.084 30.414 30.300 0.050 0.000 0.858 351 R HN 0.729 nan 8.270 nan 0.000 0.435 352 D N 0.246 120.654 120.400 0.015 0.000 2.344 352 D HA 0.103 4.744 4.640 0.001 0.000 0.253 352 D C 0.647 176.911 176.300 -0.060 0.000 1.255 352 D CA -0.041 53.930 54.000 -0.048 0.000 0.894 352 D CB 1.319 42.087 40.800 -0.053 0.000 1.067 352 D HN 0.156 nan 8.370 nan 0.000 0.492 353 A N 4.715 127.480 122.820 -0.092 0.000 2.024 353 A HA -0.232 4.089 4.320 0.001 0.000 0.220 353 A C 1.916 179.389 177.584 -0.185 0.000 1.164 353 A CA 1.395 53.386 52.037 -0.075 0.000 0.643 353 A CB -0.251 18.719 19.000 -0.050 0.000 0.806 353 A HN 0.634 nan 8.150 nan 0.000 0.451 354 K N -0.650 119.494 120.400 -0.427 0.000 2.148 354 K HA -0.092 4.229 4.320 0.001 0.000 0.204 354 K C 1.727 178.171 176.600 -0.260 0.000 1.050 354 K CA 1.237 57.096 56.287 -0.713 0.000 0.942 354 K CB -0.031 31.983 32.500 -0.810 0.000 0.724 354 K HN 0.424 nan 8.250 nan 0.000 0.446 355 Q N 0.438 120.160 119.800 -0.130 0.000 2.384 355 Q HA 0.059 4.400 4.340 0.001 0.000 0.207 355 Q C 0.385 176.398 176.000 0.021 0.000 0.904 355 Q CA 0.136 55.919 55.803 -0.034 0.000 0.933 355 Q CB 0.416 29.144 28.738 -0.016 0.000 1.077 355 Q HN 0.210 nan 8.270 nan 0.000 0.522 356 R N 1.061 121.580 120.500 0.031 0.000 2.543 356 R HA 0.093 4.434 4.340 0.001 0.000 0.277 356 R C -0.378 175.976 176.300 0.089 0.000 1.074 356 R CA -0.441 55.708 56.100 0.080 0.000 1.076 356 R CB 0.403 30.773 30.300 0.116 0.000 0.993 356 R HN -0.070 nan 8.270 nan 0.000 0.459 357 L N 2.823 124.101 121.223 0.092 0.000 2.506 357 L HA -0.033 4.308 4.340 0.001 0.000 0.281 357 L C 0.587 177.529 176.870 0.121 0.000 1.228 357 L CA 0.910 55.810 54.840 0.101 0.000 0.850 357 L CB 0.784 42.897 42.059 0.090 0.000 1.110 357 L HN 0.818 nan 8.230 nan 0.000 0.496 358 S N 1.937 117.714 115.700 0.128 0.000 2.655 358 S HA 0.548 5.019 4.470 0.001 0.000 0.265 358 S C 1.107 175.794 174.600 0.144 0.000 1.240 358 S CA -0.176 58.113 58.200 0.149 0.000 0.986 358 S CB 1.012 64.296 63.200 0.139 0.000 0.985 358 S HN 0.697 nan 8.310 nan 0.000 0.562 359 A N 0.967 123.888 122.820 0.168 0.000 1.930 359 A HA 0.236 4.556 4.320 0.001 0.000 0.217 359 A C 2.378 180.018 177.584 0.094 0.000 1.175 359 A CA 1.567 53.671 52.037 0.112 0.000 0.627 359 A CB -1.693 17.343 19.000 0.060 0.000 0.815 359 A HN 1.343 nan 8.150 nan 0.000 0.443 360 A N -0.558 122.321 122.820 0.100 0.000 1.940 360 A HA -0.233 4.088 4.320 0.001 0.000 0.219 360 A C 2.113 179.753 177.584 0.093 0.000 1.176 360 A CA 1.770 53.860 52.037 0.088 0.000 0.631 360 A CB -0.514 18.536 19.000 0.083 0.000 0.814 360 A HN 0.661 nan 8.150 nan 0.000 0.446 361 Q N -0.720 119.143 119.800 0.104 0.000 2.123 361 Q HA -0.049 4.292 4.340 0.001 0.000 0.199 361 Q C 2.103 178.187 176.000 0.140 0.000 0.966 361 Q CA 1.269 57.141 55.803 0.115 0.000 0.845 361 Q CB -0.269 28.539 28.738 0.116 0.000 0.907 361 Q HN 0.472 nan 8.270 nan 0.000 0.439 362 V N 1.373 121.363 119.914 0.127 0.000 2.287 362 V HA -0.288 3.832 4.120 0.001 0.000 0.248 362 V C 2.156 178.343 176.094 0.155 0.000 1.053 362 V CA 1.672 64.052 62.300 0.134 0.000 1.027 362 V CB -0.534 31.348 31.823 0.097 0.000 0.646 362 V HN 0.379 nan 8.190 nan 0.000 0.447 363 L N -0.420 120.872 121.223 0.116 0.000 2.191 363 L HA -0.187 4.154 4.340 0.001 0.000 0.212 363 L C 2.546 179.477 176.870 0.102 0.000 1.103 363 L CA 1.171 56.069 54.840 0.097 0.000 0.769 363 L CB -0.490 41.614 42.059 0.074 0.000 0.908 363 L HN 0.365 nan 8.230 nan 0.000 0.438 364 Q N -1.377 118.491 119.800 0.113 0.000 2.424 364 Q HA -0.009 4.331 4.340 0.001 0.000 0.204 364 Q C 0.389 176.455 176.000 0.109 0.000 0.933 364 Q CA 0.285 56.144 55.803 0.092 0.000 0.929 364 Q CB -0.341 28.442 28.738 0.076 0.000 1.037 364 Q HN 0.480 nan 8.270 nan 0.000 0.511 365 H N 1.983 121.104 119.070 0.086 0.000 2.964 365 H HA -0.013 4.544 4.556 0.001 0.000 0.328 365 H C -1.477 173.922 175.328 0.119 0.000 1.030 365 H CA -0.943 55.170 56.048 0.110 0.000 1.445 365 H CB 1.098 30.947 29.762 0.145 0.000 1.449 365 H HN -0.127 nan 8.280 nan 0.000 0.581 366 P HA -0.212 nan 4.420 nan 0.000 0.217 366 P C 1.008 178.385 177.300 0.128 0.000 1.151 366 P CA 1.396 64.448 63.100 -0.080 0.000 0.849 366 P CB -0.082 31.520 31.700 -0.165 0.000 0.787 367 W N 0.140 121.556 121.300 0.194 0.000 2.402 367 W HA -0.024 4.637 4.660 0.001 0.000 0.286 367 W C 0.015 176.612 176.519 0.129 0.000 1.221 367 W CA 0.952 58.418 57.345 0.202 0.000 1.257 367 W CB -0.210 29.414 29.460 0.274 0.000 1.120 367 W HN -0.390 nan 8.180 nan 0.000 0.551 368 V N 3.673 123.730 119.914 0.238 0.000 2.389 368 V HA 0.282 4.402 4.120 0.001 0.000 0.264 368 V C -0.337 175.733 176.094 -0.040 0.000 1.049 368 V CA 0.114 62.424 62.300 0.017 0.000 0.932 368 V CB 0.017 31.936 31.823 0.161 0.000 1.011 368 V HN 0.286 nan 8.190 nan 0.000 0.475 369 Q N 0.000 119.716 119.800 -0.140 0.000 2.315 369 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 369 Q CA 0.000 55.743 55.803 -0.099 0.000 1.022 369 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481