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 1oky_1_A DATA FIRST_RESID 72 DATA SEQUENCE PQPRKKRPED FKFGKILGEG SFSTVVLARE LATSREYAIK ILEKRHIIKE DATA SEQUENCE NKVPYVTRER DVMSRLDHPF FVKLYFTFQD DEKLYFGLSY AKNGELLKYI DATA SEQUENCE RKIGSFDETC TRFYTAEIVS ALEYLHGKGI IHRDLKPENI LLNEDMHIQI DATA SEQUENCE TDFGTAKVLS PXXXXXXANX FVGTAQYVSP ELLTEKSACK SSDLWALGCI DATA SEQUENCE IYQLVAGLPP FRAGNEYLIF QKIIKLEYDF PEKFFPKARD LVEKLLVLDA DATA SEQUENCE TKRLGCEEME GYGPLKAHPF FESVTWENLH QQTPPKLTA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.315 177.300 0.025 0.000 1.155 72 P CA 0.000 63.111 63.100 0.019 0.000 0.800 72 P CB 0.000 31.709 31.700 0.015 0.000 0.726 73 Q N -1.141 118.675 119.800 0.027 0.000 2.738 73 Q HA 0.697 5.037 4.340 -0.000 0.000 0.301 73 Q C -2.890 173.127 176.000 0.030 0.000 0.901 73 Q CA -1.597 54.228 55.803 0.037 0.000 0.756 73 Q CB -0.006 28.762 28.738 0.051 0.000 1.463 73 Q HN 0.070 nan 8.270 nan 0.000 0.432 74 P HA 0.113 nan 4.420 nan 0.000 0.265 74 P C -0.767 176.534 177.300 0.001 0.000 1.193 74 P CA -0.171 62.937 63.100 0.012 0.000 0.765 74 P CB 0.495 32.206 31.700 0.018 0.000 0.823 75 R N 1.966 122.453 120.500 -0.022 0.000 2.740 75 R HA -0.024 4.316 4.340 -0.000 0.000 0.263 75 R C 0.513 176.787 176.300 -0.044 0.000 0.997 75 R CA 0.098 56.180 56.100 -0.030 0.000 1.108 75 R CB 0.284 30.555 30.300 -0.049 0.000 0.969 75 R HN 0.320 nan 8.270 nan 0.000 0.431 76 K N 2.581 122.966 120.400 -0.025 0.000 2.489 76 K HA -0.046 4.274 4.320 -0.000 0.000 0.278 76 K C -0.245 176.267 176.600 -0.147 0.000 1.000 76 K CA 0.892 57.167 56.287 -0.019 0.000 1.012 76 K CB 0.419 32.937 32.500 0.030 0.000 0.903 76 K HN 0.286 nan 8.250 nan 0.000 0.485 77 K N 3.231 123.489 120.400 -0.237 0.000 2.090 77 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 77 K C -0.127 175.933 176.600 -0.899 0.000 1.004 77 K CA -0.609 55.370 56.287 -0.514 0.000 0.919 77 K CB 0.947 33.082 32.500 -0.609 0.000 1.045 77 K HN 0.642 nan 8.250 nan 0.000 0.471 78 R N -0.017 119.938 120.500 -0.908 0.000 2.808 78 R HA 0.285 4.625 4.340 -0.000 0.000 0.272 78 R C -2.649 173.296 176.300 -0.591 0.000 0.995 78 R CA -2.100 53.456 56.100 -0.907 0.000 0.917 78 R CB 0.596 30.655 30.300 -0.401 0.000 1.217 78 R HN 0.177 nan 8.270 nan 0.000 0.471 79 P HA -0.318 nan 4.420 nan 0.000 0.218 79 P C 0.969 178.421 177.300 0.253 0.000 1.154 79 P CA 1.861 65.077 63.100 0.194 0.000 0.872 79 P CB 0.067 31.845 31.700 0.130 0.000 0.790 80 E N -0.463 119.763 120.200 0.044 0.000 2.333 80 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 80 E C 0.755 177.304 176.600 -0.086 0.000 1.007 80 E CA 1.207 57.615 56.400 0.013 0.000 0.845 80 E CB -0.894 28.783 29.700 -0.037 0.000 0.766 80 E HN 0.270 nan 8.360 nan 0.000 0.507 81 D N -0.065 120.193 120.400 -0.237 0.000 2.371 81 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 81 D C -0.159 175.705 176.300 -0.725 0.000 0.986 81 D CA 0.607 54.289 54.000 -0.530 0.000 0.899 81 D CB -0.093 40.216 40.800 -0.819 0.000 0.902 81 D HN 0.158 nan 8.370 nan 0.000 0.530 82 F N -0.086 119.774 119.950 -0.150 0.000 2.598 82 F HA 0.361 4.887 4.527 -0.000 0.000 0.327 82 F C 0.580 176.275 175.800 -0.175 0.000 1.057 82 F CA -1.234 56.623 58.000 -0.238 0.000 0.957 82 F CB 1.663 40.333 39.000 -0.549 0.000 1.278 82 F HN -0.520 nan 8.300 nan 0.000 0.484 83 K N 2.020 122.428 120.400 0.013 0.000 2.464 83 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 83 K C -1.574 175.026 176.600 -0.001 0.000 1.000 83 K CA -0.329 55.991 56.287 0.054 0.000 0.951 83 K CB 0.317 32.843 32.500 0.044 0.000 1.183 83 K HN 0.412 nan 8.250 nan 0.000 0.445 84 F N 1.824 121.859 119.950 0.143 0.000 2.471 84 F HA 0.289 4.816 4.527 -0.000 0.000 0.353 84 F C 1.420 177.259 175.800 0.065 0.000 1.113 84 F CA 0.732 58.795 58.000 0.105 0.000 1.262 84 F CB 1.241 40.303 39.000 0.104 0.000 1.146 84 F HN 0.666 nan 8.300 nan 0.000 0.578 85 G N 2.015 110.930 108.800 0.192 0.000 3.247 85 G HA2 0.356 4.316 3.960 -0.000 0.000 0.163 85 G HA3 0.356 4.316 3.960 -0.000 0.000 0.163 85 G C -0.816 174.144 174.900 0.099 0.000 1.206 85 G CA -0.900 44.266 45.100 0.110 0.000 0.918 85 G HN 0.585 nan 8.290 nan 0.000 0.625 86 K N -0.361 120.073 120.400 0.056 0.000 2.219 86 K HA 0.380 4.700 4.320 -0.000 0.000 0.258 86 K C -0.462 176.167 176.600 0.049 0.000 1.008 86 K CA -0.286 56.030 56.287 0.049 0.000 0.928 86 K CB 1.187 33.711 32.500 0.040 0.000 0.983 86 K HN 0.227 nan 8.250 nan 0.000 0.484 87 I N 3.293 123.888 120.570 0.041 0.000 2.396 87 I HA -0.035 4.135 4.170 -0.000 0.000 0.289 87 I C 1.097 177.239 176.117 0.043 0.000 1.056 87 I CA -0.347 60.974 61.300 0.035 0.000 1.365 87 I CB 0.693 38.701 38.000 0.014 0.000 1.407 87 I HN 0.621 nan 8.210 nan 0.000 0.509 88 L N 5.868 127.124 121.223 0.055 0.000 2.209 88 L HA 0.282 4.622 4.340 -0.000 0.000 0.207 88 L C 1.042 177.952 176.870 0.066 0.000 1.094 88 L CA 0.231 55.120 54.840 0.083 0.000 0.790 88 L CB -0.288 41.845 42.059 0.125 0.000 0.932 88 L HN 0.790 nan 8.230 nan 0.000 0.447 89 G N -0.717 108.107 108.800 0.041 0.000 2.489 89 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 89 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 89 G C -1.766 173.115 174.900 -0.031 0.000 1.487 89 G CA -0.567 44.542 45.100 0.016 0.000 0.795 89 G HN -0.071 nan 8.290 nan 0.000 0.513 90 E N -1.359 118.797 120.200 -0.073 0.000 2.336 90 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 90 E C -0.149 176.285 176.600 -0.278 0.000 0.906 90 E CA -0.852 55.454 56.400 -0.157 0.000 0.781 90 E CB 2.701 32.323 29.700 -0.130 0.000 1.261 90 E HN 0.823 nan 8.360 nan 0.000 0.436 91 G N -0.540 107.953 108.800 -0.512 0.000 2.725 91 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 91 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 91 G C 0.406 174.888 174.900 -0.697 0.000 1.399 91 G CA -0.334 44.186 45.100 -0.966 0.000 0.859 91 G HN 0.479 nan 8.290 nan 0.000 0.479 92 S N -0.707 114.699 115.700 -0.489 0.000 2.402 92 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 92 S C 1.984 176.609 174.600 0.043 0.000 1.021 92 S CA 1.806 59.964 58.200 -0.070 0.000 0.974 92 S CB -0.609 62.676 63.200 0.141 0.000 0.800 92 S HN 0.668 nan 8.310 nan 0.000 0.484 93 F N 3.000 122.993 119.950 0.072 0.000 2.187 93 F HA 0.300 4.826 4.527 -0.000 0.000 0.295 93 F C 1.229 177.059 175.800 0.050 0.000 1.091 93 F CA 0.143 58.191 58.000 0.080 0.000 1.308 93 F CB -0.712 38.305 39.000 0.028 0.000 1.030 93 F HN 0.436 nan 8.300 nan 0.000 0.487 94 S N -1.434 114.160 115.700 -0.176 0.000 2.755 94 S HA 0.628 5.097 4.470 -0.000 0.000 0.286 94 S C -0.846 173.634 174.600 -0.200 0.000 1.207 94 S CA -0.772 57.359 58.200 -0.115 0.000 0.892 94 S CB 1.684 64.900 63.200 0.026 0.000 1.240 94 S HN 0.039 nan 8.310 nan 0.000 0.525 95 T N 0.907 115.379 114.554 -0.137 0.000 2.886 95 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 95 T C -1.265 173.404 174.700 -0.051 0.000 1.012 95 T CA -0.537 61.497 62.100 -0.110 0.000 0.982 95 T CB 1.598 70.398 68.868 -0.114 0.000 1.018 95 T HN 0.675 nan 8.240 nan 0.000 0.451 96 V N 3.272 123.182 119.914 -0.008 0.000 2.357 96 V HA 0.642 4.762 4.120 -0.000 0.000 0.284 96 V C -0.137 175.992 176.094 0.059 0.000 1.018 96 V CA -0.691 61.638 62.300 0.049 0.000 0.841 96 V CB 1.395 33.270 31.823 0.087 0.000 0.991 96 V HN 0.701 nan 8.190 nan 0.000 0.437 97 V N 6.926 126.894 119.914 0.090 0.000 2.680 97 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 97 V C -0.669 175.477 176.094 0.087 0.000 1.052 97 V CA -0.906 61.460 62.300 0.111 0.000 0.908 97 V CB 2.009 33.943 31.823 0.184 0.000 1.001 97 V HN 0.762 nan 8.190 nan 0.000 0.431 98 L N 6.508 127.733 121.223 0.004 0.000 2.360 98 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 98 L C 0.174 177.002 176.870 -0.069 0.000 1.121 98 L CA 0.834 55.586 54.840 -0.146 0.000 0.845 98 L CB 0.507 42.393 42.059 -0.288 0.000 1.143 98 L HN 0.975 nan 8.230 nan 0.000 0.452 99 A N 5.992 128.747 122.820 -0.107 0.000 2.454 99 A HA 0.802 5.122 4.320 -0.000 0.000 0.302 99 A C -0.857 176.729 177.584 0.003 0.000 1.079 99 A CA -0.826 51.116 52.037 -0.158 0.000 0.731 99 A CB 1.200 19.892 19.000 -0.514 0.000 1.299 99 A HN 0.728 nan 8.150 nan 0.000 0.413 100 R N 1.388 121.920 120.500 0.054 0.000 2.409 100 R HA 0.347 4.687 4.340 -0.000 0.000 0.313 100 R C -0.677 175.737 176.300 0.190 0.000 0.953 100 R CA -0.302 55.871 56.100 0.121 0.000 0.849 100 R CB 1.104 31.427 30.300 0.037 0.000 1.171 100 R HN 0.891 nan 8.270 nan 0.000 0.458 101 E N 5.208 125.563 120.200 0.258 0.000 2.299 101 E HA -0.019 4.331 4.350 -0.000 0.000 0.272 101 E C 0.769 177.293 176.600 -0.126 0.000 1.043 101 E CA -0.544 55.807 56.400 -0.081 0.000 0.895 101 E CB 0.740 30.423 29.700 -0.029 0.000 1.011 101 E HN 0.550 nan 8.360 nan 0.000 0.432 102 L N 4.468 125.565 121.223 -0.210 0.000 2.012 102 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 102 L C 2.299 179.101 176.870 -0.114 0.000 1.073 102 L CA 2.285 57.044 54.840 -0.134 0.000 0.748 102 L CB -1.976 39.999 42.059 -0.140 0.000 0.891 102 L HN 0.774 nan 8.230 nan 0.000 0.431 103 A N -0.895 121.833 122.820 -0.153 0.000 2.070 103 A HA -0.144 4.175 4.320 -0.000 0.000 0.220 103 A C 2.164 179.708 177.584 -0.068 0.000 1.159 103 A CA 2.134 54.104 52.037 -0.110 0.000 0.656 103 A CB -0.568 18.351 19.000 -0.136 0.000 0.800 103 A HN 0.584 nan 8.150 nan 0.000 0.453 104 T N -7.254 107.268 114.554 -0.053 0.000 2.958 104 T HA 0.284 4.634 4.350 -0.000 0.000 0.256 104 T C 0.798 175.494 174.700 -0.006 0.000 0.983 104 T CA 1.162 63.254 62.100 -0.014 0.000 0.924 104 T CB 0.312 69.193 68.868 0.022 0.000 1.136 104 T HN 0.968 nan 8.240 nan 0.000 0.506 105 S N 0.361 116.056 115.700 -0.009 0.000 3.018 105 S HA -0.179 4.291 4.470 -0.000 0.000 0.274 105 S C 0.255 174.855 174.600 -0.000 0.000 1.300 105 S CA 0.366 58.564 58.200 -0.003 0.000 1.179 105 S CB -1.550 61.647 63.200 -0.005 0.000 1.427 105 S HN 0.804 nan 8.310 nan 0.000 0.668 106 R N 1.486 121.989 120.500 0.004 0.000 2.543 106 R HA 0.330 4.670 4.340 -0.000 0.000 0.277 106 R C 0.123 176.358 176.300 -0.109 0.000 1.074 106 R CA 0.177 56.224 56.100 -0.089 0.000 1.076 106 R CB 0.398 30.614 30.300 -0.140 0.000 0.993 106 R HN 0.491 nan 8.270 nan 0.000 0.459 107 E N 2.584 122.655 120.200 -0.216 0.000 2.156 107 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 107 E C -1.159 175.262 176.600 -0.299 0.000 0.965 107 E CA -0.335 55.979 56.400 -0.143 0.000 0.789 107 E CB 1.260 30.938 29.700 -0.037 0.000 1.098 107 E HN 0.377 nan 8.360 nan 0.000 0.397 108 Y N 0.140 120.455 120.300 0.026 0.000 2.536 108 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 108 Y C -0.113 175.766 175.900 -0.033 0.000 1.000 108 Y CA -1.119 57.003 58.100 0.037 0.000 1.051 108 Y CB 1.968 40.480 38.460 0.085 0.000 1.259 108 Y HN 0.545 nan 8.280 nan 0.000 0.468 109 A N 3.733 126.686 122.820 0.221 0.000 2.253 109 A HA 0.639 4.958 4.320 -0.000 0.000 0.316 109 A C -0.777 176.899 177.584 0.154 0.000 1.327 109 A CA -0.453 51.672 52.037 0.146 0.000 0.917 109 A CB -0.499 18.646 19.000 0.241 0.000 1.162 109 A HN 0.704 nan 8.150 nan 0.000 0.535 110 I N 2.628 123.270 120.570 0.121 0.000 2.312 110 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 110 I C 0.434 176.613 176.117 0.104 0.000 1.008 110 I CA -0.394 60.978 61.300 0.119 0.000 1.226 110 I CB 1.487 39.587 38.000 0.166 0.000 1.371 110 I HN 0.643 nan 8.210 nan 0.000 0.468 111 K N 7.699 128.148 120.400 0.080 0.000 2.312 111 K HA 0.502 4.822 4.320 -0.000 0.000 0.287 111 K C -0.895 175.591 176.600 -0.190 0.000 1.062 111 K CA -0.280 56.018 56.287 0.019 0.000 0.934 111 K CB 0.670 33.254 32.500 0.140 0.000 1.027 111 K HN 0.529 nan 8.250 nan 0.000 0.478 112 I N 5.911 126.344 120.570 -0.229 0.000 2.378 112 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 112 I C -1.063 174.841 176.117 -0.355 0.000 0.992 112 I CA -1.159 59.872 61.300 -0.449 0.000 1.154 112 I CB 1.292 39.024 38.000 -0.447 0.000 1.315 112 I HN 0.397 nan 8.210 nan 0.000 0.448 113 L N 5.602 126.571 121.223 -0.423 0.000 2.386 113 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 113 L C -0.011 176.731 176.870 -0.213 0.000 0.993 113 L CA -0.428 54.269 54.840 -0.238 0.000 0.819 113 L CB 1.750 43.700 42.059 -0.181 0.000 1.294 113 L HN 0.530 nan 8.230 nan 0.000 0.414 114 E N 2.783 122.919 120.200 -0.106 0.000 2.129 114 E HA 0.116 4.466 4.350 -0.000 0.000 0.283 114 E C 0.365 176.966 176.600 0.001 0.000 1.080 114 E CA -0.188 56.173 56.400 -0.064 0.000 0.867 114 E CB 0.755 30.431 29.700 -0.039 0.000 1.056 114 E HN 0.514 nan 8.360 nan 0.000 0.404 115 K N 3.485 123.874 120.400 -0.019 0.000 2.113 115 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 115 K C 2.042 178.662 176.600 0.033 0.000 1.047 115 K CA 1.108 57.401 56.287 0.009 0.000 0.928 115 K CB 0.013 32.520 32.500 0.011 0.000 0.716 115 K HN 0.441 nan 8.250 nan 0.000 0.446 116 R N 0.277 120.802 120.500 0.041 0.000 2.070 116 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 116 R C 2.229 178.576 176.300 0.078 0.000 1.137 116 R CA 1.819 57.950 56.100 0.051 0.000 0.945 116 R CB -0.342 29.986 30.300 0.047 0.000 0.845 116 R HN 0.302 nan 8.270 nan 0.000 0.430 117 H N 0.559 119.623 119.070 -0.009 0.000 2.352 117 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 117 H C 2.026 177.361 175.328 0.011 0.000 1.097 117 H CA 2.200 58.246 56.048 -0.003 0.000 1.311 117 H CB -0.244 29.510 29.762 -0.013 0.000 1.377 117 H HN 0.181 nan 8.280 nan 0.000 0.504 118 I N -0.312 120.270 120.570 0.020 0.000 2.179 118 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 118 I C 2.265 178.364 176.117 -0.029 0.000 1.088 118 I CA 1.387 62.675 61.300 -0.020 0.000 1.357 118 I CB -0.262 37.760 38.000 0.038 0.000 1.051 118 I HN 0.281 nan 8.210 nan 0.000 0.409 119 I N 1.131 121.699 120.570 -0.003 0.000 2.179 119 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 119 I C 3.102 179.210 176.117 -0.016 0.000 1.088 119 I CA 1.821 63.123 61.300 0.002 0.000 1.357 119 I CB -0.642 37.367 38.000 0.014 0.000 1.051 119 I HN 0.194 nan 8.210 nan 0.000 0.409 120 K N 0.354 120.735 120.400 -0.032 0.000 2.097 120 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 120 K C 1.749 178.306 176.600 -0.071 0.000 1.049 120 K CA 1.484 57.748 56.287 -0.039 0.000 0.933 120 K CB -0.653 31.830 32.500 -0.027 0.000 0.717 120 K HN 0.348 nan 8.250 nan 0.000 0.442 121 E N 0.207 120.324 120.200 -0.138 0.000 2.489 121 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 121 E C -0.496 176.069 176.600 -0.060 0.000 1.057 121 E CA 0.143 56.458 56.400 -0.141 0.000 0.866 121 E CB -0.182 29.353 29.700 -0.275 0.000 0.916 121 E HN 0.670 nan 8.360 nan 0.000 0.500 122 N N 1.164 119.853 118.700 -0.017 0.000 2.738 122 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 122 N C 0.141 175.719 175.510 0.113 0.000 1.047 122 N CA 0.467 53.541 53.050 0.040 0.000 0.707 122 N CB -0.521 37.995 38.487 0.049 0.000 0.937 122 N HN 0.008 nan 8.380 nan 0.000 0.545 123 K N -0.550 119.909 120.400 0.097 0.000 2.387 123 K HA 0.277 4.597 4.320 -0.000 0.000 0.203 123 K C 1.299 178.022 176.600 0.205 0.000 1.030 123 K CA -0.048 56.369 56.287 0.217 0.000 1.099 123 K CB 0.499 33.033 32.500 0.058 0.000 0.863 123 K HN 0.160 nan 8.250 nan 0.000 0.529 124 V N 2.106 122.087 119.914 0.111 0.000 2.252 124 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 124 V C -0.833 175.284 176.094 0.039 0.000 1.056 124 V CA 2.078 64.419 62.300 0.069 0.000 1.022 124 V CB -1.208 30.638 31.823 0.039 0.000 0.641 124 V HN 0.165 nan 8.190 nan 0.000 0.445 125 P HA -0.161 nan 4.420 nan 0.000 0.216 125 P C 1.299 178.467 177.300 -0.221 0.000 1.150 125 P CA 1.604 64.606 63.100 -0.164 0.000 0.837 125 P CB -0.117 31.410 31.700 -0.289 0.000 0.786 126 Y N -0.932 119.337 120.300 -0.053 0.000 2.133 126 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 126 Y C 2.450 178.313 175.900 -0.062 0.000 1.134 126 Y CA 0.963 59.011 58.100 -0.086 0.000 1.133 126 Y CB -1.545 36.842 38.460 -0.122 0.000 0.987 126 Y HN -0.280 nan 8.280 nan 0.000 0.502 127 V N -0.608 119.396 119.914 0.149 0.000 2.332 127 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 127 V C 2.199 178.360 176.094 0.112 0.000 1.055 127 V CA 2.436 64.826 62.300 0.150 0.000 1.038 127 V CB -1.160 30.765 31.823 0.171 0.000 0.651 127 V HN 0.473 nan 8.190 nan 0.000 0.450 128 T N -0.585 114.003 114.554 0.057 0.000 2.746 128 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 128 T C 2.070 176.740 174.700 -0.050 0.000 1.039 128 T CA 1.800 63.905 62.100 0.008 0.000 1.142 128 T CB -0.261 68.600 68.868 -0.011 0.000 0.866 128 T HN 0.396 nan 8.240 nan 0.000 0.444 129 R N 0.828 121.286 120.500 -0.069 0.000 2.081 129 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 129 R C 2.440 178.686 176.300 -0.090 0.000 1.131 129 R CA 1.573 57.614 56.100 -0.098 0.000 0.960 129 R CB -0.177 30.046 30.300 -0.128 0.000 0.856 129 R HN 0.485 nan 8.270 nan 0.000 0.436 130 E N 0.404 120.575 120.200 -0.049 0.000 2.038 130 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 130 E C 2.144 178.666 176.600 -0.130 0.000 1.000 130 E CA 1.429 57.812 56.400 -0.029 0.000 0.803 130 E CB -0.084 29.639 29.700 0.038 0.000 0.750 130 E HN 0.259 nan 8.360 nan 0.000 0.448 131 R N 0.334 120.708 120.500 -0.209 0.000 2.096 131 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 131 R C 1.672 177.802 176.300 -0.284 0.000 1.127 131 R CA 1.948 57.803 56.100 -0.409 0.000 0.968 131 R CB -0.059 29.936 30.300 -0.507 0.000 0.861 131 R HN 0.186 nan 8.270 nan 0.000 0.440 132 D N -0.075 120.205 120.400 -0.200 0.000 2.117 132 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 132 D C 1.984 178.154 176.300 -0.216 0.000 0.982 132 D CA 1.100 54.994 54.000 -0.177 0.000 0.828 132 D CB -0.113 40.606 40.800 -0.134 0.000 0.967 132 D HN 0.107 nan 8.370 nan 0.000 0.464 133 V N 1.338 121.103 119.914 -0.248 0.000 2.295 133 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 133 V C 2.595 178.402 176.094 -0.479 0.000 1.049 133 V CA 1.359 63.443 62.300 -0.360 0.000 1.024 133 V CB -0.382 31.200 31.823 -0.401 0.000 0.648 133 V HN 0.200 nan 8.190 nan 0.000 0.447 134 M N -0.408 118.926 119.600 -0.443 0.000 2.159 134 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 134 M C 2.355 178.489 176.300 -0.277 0.000 1.063 134 M CA 1.835 56.906 55.300 -0.383 0.000 1.110 134 M CB -0.489 31.974 32.600 -0.229 0.000 1.374 134 M HN 0.344 nan 8.290 nan 0.000 0.411 135 S N 0.142 115.695 115.700 -0.244 0.000 2.402 135 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 135 S C 1.687 176.189 174.600 -0.163 0.000 1.021 135 S CA 1.008 59.099 58.200 -0.183 0.000 0.974 135 S CB -0.288 62.818 63.200 -0.157 0.000 0.800 135 S HN 0.479 nan 8.310 nan 0.000 0.484 136 R N 0.393 120.777 120.500 -0.194 0.000 2.299 136 R HA 0.209 4.548 4.340 -0.000 0.000 0.197 136 R C -0.132 176.078 176.300 -0.151 0.000 0.971 136 R CA 0.291 56.290 56.100 -0.168 0.000 1.030 136 R CB -0.154 30.031 30.300 -0.192 0.000 0.932 136 R HN 0.322 nan 8.270 nan 0.000 0.477 137 L N 0.946 122.060 121.223 -0.181 0.000 2.289 137 L HA 0.279 4.618 4.340 -0.000 0.000 0.285 137 L C -0.534 176.324 176.870 -0.021 0.000 1.049 137 L CA -0.474 54.312 54.840 -0.091 0.000 0.804 137 L CB 1.397 43.283 42.059 -0.288 0.000 1.195 137 L HN -0.112 nan 8.230 nan 0.000 0.428 138 D N 1.741 122.181 120.400 0.067 0.000 2.714 138 D HA 0.218 4.858 4.640 -0.000 0.000 0.264 138 D C -1.017 175.216 176.300 -0.111 0.000 1.231 138 D CA -0.147 53.840 54.000 -0.021 0.000 0.802 138 D CB 0.380 41.173 40.800 -0.013 0.000 1.319 138 D HN 0.410 nan 8.370 nan 0.000 0.528 139 H N 1.628 120.541 119.070 -0.261 0.000 2.996 139 H HA 0.328 4.884 4.556 -0.000 0.000 0.368 139 H C -2.153 173.003 175.328 -0.285 0.000 1.185 139 H CA -1.541 54.246 56.048 -0.435 0.000 1.160 139 H CB 2.647 31.913 29.762 -0.827 0.000 1.820 139 H HN 0.022 nan 8.280 nan 0.000 0.547 140 P HA -0.075 nan 4.420 nan 0.000 0.225 140 P C 0.684 177.893 177.300 -0.151 0.000 1.148 140 P CA 0.804 63.546 63.100 -0.597 0.000 0.779 140 P CB 0.114 30.996 31.700 -1.362 0.000 0.780 141 F N -1.222 118.825 119.950 0.160 0.000 2.660 141 F HA 0.319 4.846 4.527 -0.000 0.000 0.302 141 F C 0.653 176.184 175.800 -0.448 0.000 1.103 141 F CA -0.841 57.071 58.000 -0.147 0.000 1.340 141 F CB -0.719 38.121 39.000 -0.268 0.000 1.048 141 F HN -0.247 nan 8.300 nan 0.000 0.551 142 F N -1.202 118.899 119.950 0.251 0.000 2.540 142 F HA 0.465 4.992 4.527 -0.000 0.000 0.317 142 F C 0.072 175.984 175.800 0.186 0.000 1.104 142 F CA -1.628 56.513 58.000 0.234 0.000 0.913 142 F CB 1.273 40.407 39.000 0.224 0.000 1.170 142 F HN -0.503 nan 8.300 nan 0.000 0.450 143 V N 3.512 123.660 119.914 0.391 0.000 2.617 143 V HA -0.053 4.067 4.120 -0.000 0.000 0.304 143 V C 0.348 176.583 176.094 0.236 0.000 1.040 143 V CA -0.053 62.424 62.300 0.295 0.000 1.149 143 V CB 0.495 32.498 31.823 0.299 0.000 0.914 143 V HN 0.644 nan 8.190 nan 0.000 0.487 144 K N 4.943 125.425 120.400 0.136 0.000 2.118 144 K HA 0.518 4.838 4.320 -0.000 0.000 0.267 144 K C -0.665 175.875 176.600 -0.100 0.000 0.991 144 K CA -0.715 55.531 56.287 -0.068 0.000 0.916 144 K CB 1.164 33.482 32.500 -0.302 0.000 1.041 144 K HN 0.642 nan 8.250 nan 0.000 0.455 145 L N 5.330 126.446 121.223 -0.178 0.000 2.265 145 L HA 0.232 4.571 4.340 -0.000 0.000 0.289 145 L C -0.520 176.223 176.870 -0.210 0.000 1.033 145 L CA -0.410 54.347 54.840 -0.138 0.000 0.814 145 L CB 0.482 42.446 42.059 -0.158 0.000 1.203 145 L HN 0.847 nan 8.230 nan 0.000 0.423 146 Y N 5.578 125.786 120.300 -0.153 0.000 2.436 146 Y HA 0.203 4.753 4.550 -0.000 0.000 0.288 146 Y C 0.046 175.952 175.900 0.011 0.000 1.112 146 Y CA 0.110 58.170 58.100 -0.067 0.000 1.220 146 Y CB 0.251 38.716 38.460 0.008 0.000 1.073 146 Y HN 0.621 nan 8.280 nan 0.000 0.552 147 F N -2.727 117.354 119.950 0.220 0.000 2.770 147 F HA 0.620 5.147 4.527 -0.000 0.000 0.313 147 F C -0.996 174.942 175.800 0.230 0.000 1.154 147 F CA -1.661 56.458 58.000 0.198 0.000 0.923 147 F CB 0.828 39.958 39.000 0.217 0.000 1.301 147 F HN -0.257 nan 8.300 nan 0.000 0.449 148 T N -0.237 114.662 114.554 0.575 0.000 2.900 148 T HA 0.896 5.246 4.350 -0.000 0.000 0.303 148 T C -1.287 173.741 174.700 0.548 0.000 1.142 148 T CA -0.649 61.755 62.100 0.507 0.000 1.007 148 T CB 2.405 71.523 68.868 0.418 0.000 1.156 148 T HN 1.783 nan 8.240 nan 0.000 0.490 149 F N -1.032 119.152 119.950 0.391 0.000 2.807 149 F HA 0.773 5.299 4.527 -0.000 0.000 0.316 149 F C -1.693 174.288 175.800 0.303 0.000 1.162 149 F CA -1.195 56.960 58.000 0.259 0.000 0.910 149 F CB 1.265 40.357 39.000 0.152 0.000 1.314 149 F HN 0.961 nan 8.300 nan 0.000 0.454 150 Q N 0.251 120.359 119.800 0.514 0.000 2.534 150 Q HA 0.674 5.014 4.340 -0.000 0.000 0.290 150 Q C -2.261 173.969 176.000 0.384 0.000 0.991 150 Q CA -0.954 55.105 55.803 0.427 0.000 0.783 150 Q CB 3.173 32.050 28.738 0.233 0.000 1.470 150 Q HN 0.751 nan 8.270 nan 0.000 0.406 151 D N -0.479 120.134 120.400 0.355 0.000 2.723 151 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 151 D C -0.010 176.386 176.300 0.159 0.000 1.134 151 D CA -0.411 53.730 54.000 0.236 0.000 1.099 151 D CB 0.261 41.210 40.800 0.248 0.000 1.287 151 D HN 0.445 nan 8.370 nan 0.000 0.634 152 D N -0.793 119.676 120.400 0.114 0.000 2.144 152 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 152 D C 0.962 177.301 176.300 0.064 0.000 0.984 152 D CA 1.419 55.465 54.000 0.078 0.000 0.834 152 D CB 0.142 40.977 40.800 0.059 0.000 0.955 152 D HN 0.451 nan 8.370 nan 0.000 0.465 153 E N -0.453 119.785 120.200 0.063 0.000 2.465 153 E HA 0.187 4.537 4.350 -0.000 0.000 0.209 153 E C 0.128 176.722 176.600 -0.011 0.000 0.951 153 E CA 0.241 56.657 56.400 0.026 0.000 0.997 153 E CB 0.723 30.431 29.700 0.012 0.000 1.025 153 E HN 0.062 nan 8.360 nan 0.000 0.500 154 K N 0.473 120.870 120.400 -0.004 0.000 2.385 154 K HA 0.546 4.866 4.320 -0.000 0.000 0.248 154 K C -0.871 175.624 176.600 -0.176 0.000 0.955 154 K CA -0.629 55.553 56.287 -0.176 0.000 0.816 154 K CB 2.296 34.548 32.500 -0.413 0.000 1.250 154 K HN -0.129 nan 8.250 nan 0.000 0.434 155 L N 2.295 123.289 121.223 -0.380 0.000 2.325 155 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 155 L C -1.144 175.278 176.870 -0.746 0.000 1.023 155 L CA -0.943 53.675 54.840 -0.372 0.000 0.811 155 L CB 0.618 42.430 42.059 -0.411 0.000 1.249 155 L HN 0.510 nan 8.230 nan 0.000 0.431 156 Y N 1.618 121.515 120.300 -0.673 0.000 2.425 156 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 156 Y C -0.674 174.931 175.900 -0.492 0.000 0.969 156 Y CA -0.831 56.827 58.100 -0.737 0.000 1.052 156 Y CB 1.765 39.523 38.460 -1.170 0.000 1.215 156 Y HN 0.192 nan 8.280 nan 0.000 0.451 157 F N 1.076 120.974 119.950 -0.087 0.000 2.477 157 F HA 0.595 5.122 4.527 -0.000 0.000 0.335 157 F C 0.557 176.246 175.800 -0.186 0.000 1.130 157 F CA -1.956 55.983 58.000 -0.101 0.000 0.948 157 F CB 1.854 40.827 39.000 -0.045 0.000 1.154 157 F HN 0.609 nan 8.300 nan 0.000 0.439 158 G N 4.933 113.522 108.800 -0.352 0.000 2.356 158 G HA2 0.556 4.515 3.960 -0.000 0.000 0.300 158 G HA3 0.556 4.515 3.960 -0.000 0.000 0.300 158 G C -0.687 174.035 174.900 -0.297 0.000 1.107 158 G CA -0.312 44.295 45.100 -0.820 0.000 0.960 158 G HN 0.524 nan 8.290 nan 0.000 0.418 159 L N 1.915 123.185 121.223 0.078 0.000 2.322 159 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 159 L C 0.929 178.069 176.870 0.449 0.000 1.012 159 L CA -1.068 53.938 54.840 0.276 0.000 0.815 159 L CB 2.016 44.216 42.059 0.236 0.000 1.295 159 L HN 0.591 nan 8.230 nan 0.000 0.438 160 S N -0.196 115.822 115.700 0.531 0.000 2.573 160 S HA 0.114 4.584 4.470 -0.000 0.000 0.277 160 S C -0.705 174.119 174.600 0.373 0.000 1.346 160 S CA -0.291 58.204 58.200 0.492 0.000 1.034 160 S CB 0.401 63.889 63.200 0.480 0.000 0.879 160 S HN 0.426 nan 8.310 nan 0.000 0.528 161 Y N 1.574 121.955 120.300 0.136 0.000 2.335 161 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 161 Y C -0.173 175.793 175.900 0.111 0.000 0.987 161 Y CA -1.771 56.395 58.100 0.108 0.000 1.140 161 Y CB 0.512 39.005 38.460 0.054 0.000 1.173 161 Y HN 0.917 nan 8.280 nan 0.000 0.486 162 A N 7.370 130.130 122.820 -0.099 0.000 2.736 162 A HA 0.321 4.641 4.320 -0.000 0.000 0.335 162 A C 1.086 178.388 177.584 -0.470 0.000 1.446 162 A CA -0.620 51.300 52.037 -0.196 0.000 1.028 162 A CB -0.135 18.875 19.000 0.016 0.000 1.154 162 A HN 1.005 nan 8.150 nan 0.000 0.507 163 K N 1.180 121.087 120.400 -0.821 0.000 2.077 163 K HA -0.204 4.116 4.320 -0.000 0.000 0.213 163 K C 0.967 177.466 176.600 -0.169 0.000 1.051 163 K CA 1.919 57.804 56.287 -0.669 0.000 0.929 163 K CB -0.031 32.247 32.500 -0.371 0.000 0.715 163 K HN 0.669 nan 8.250 nan 0.000 0.451 164 N N 0.352 119.019 118.700 -0.054 0.000 2.609 164 N HA -0.039 4.700 4.740 -0.000 0.000 0.190 164 N C 1.024 176.637 175.510 0.171 0.000 1.157 164 N CA 1.028 54.147 53.050 0.116 0.000 0.918 164 N CB 0.189 38.779 38.487 0.171 0.000 0.978 164 N HN 0.380 nan 8.380 nan 0.000 0.448 165 G N 1.359 110.216 108.800 0.095 0.000 2.569 165 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.259 165 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.259 165 G C -0.657 174.321 174.900 0.129 0.000 1.263 165 G CA -0.330 44.838 45.100 0.113 0.000 0.928 165 G HN 0.382 nan 8.290 nan 0.000 0.572 166 E N 0.426 120.691 120.200 0.108 0.000 2.384 166 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 166 E C 1.464 178.151 176.600 0.146 0.000 1.012 166 E CA -0.155 56.302 56.400 0.095 0.000 0.901 166 E CB 1.265 31.003 29.700 0.062 0.000 0.967 166 E HN 0.586 nan 8.360 nan 0.000 0.435 167 L N 4.695 125.978 121.223 0.100 0.000 2.127 167 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 167 L C 1.853 178.800 176.870 0.129 0.000 1.089 167 L CA 1.491 56.394 54.840 0.104 0.000 0.757 167 L CB -0.494 41.549 42.059 -0.027 0.000 0.899 167 L HN 0.682 nan 8.230 nan 0.000 0.434 168 L N -0.002 121.260 121.223 0.065 0.000 2.079 168 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 168 L C 2.582 179.486 176.870 0.057 0.000 1.081 168 L CA 2.187 57.058 54.840 0.052 0.000 0.752 168 L CB -0.830 41.253 42.059 0.040 0.000 0.896 168 L HN 0.452 nan 8.230 nan 0.000 0.433 169 K N -1.503 118.914 120.400 0.030 0.000 2.032 169 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 169 K C 2.139 178.658 176.600 -0.134 0.000 1.048 169 K CA 2.136 58.373 56.287 -0.084 0.000 0.927 169 K CB -0.451 31.937 32.500 -0.186 0.000 0.712 169 K HN 0.395 nan 8.250 nan 0.000 0.441 170 Y N 0.893 121.226 120.300 0.056 0.000 2.352 170 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 170 Y C 2.040 178.062 175.900 0.204 0.000 1.136 170 Y CA 1.041 59.196 58.100 0.091 0.000 1.227 170 Y CB -0.048 38.456 38.460 0.073 0.000 0.991 170 Y HN 0.064 nan 8.280 nan 0.000 0.545 171 I N -0.500 120.256 120.570 0.309 0.000 2.202 171 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 171 I C 2.329 178.541 176.117 0.159 0.000 1.091 171 I CA 1.285 62.739 61.300 0.256 0.000 1.368 171 I CB -0.309 37.724 38.000 0.056 0.000 1.058 171 I HN 0.156 nan 8.210 nan 0.000 0.410 172 R N 0.835 121.386 120.500 0.085 0.000 2.062 172 R HA -0.182 4.157 4.340 -0.000 0.000 0.231 172 R C 2.325 178.648 176.300 0.038 0.000 1.136 172 R CA 1.251 57.380 56.100 0.048 0.000 0.948 172 R CB -0.469 29.842 30.300 0.019 0.000 0.845 172 R HN 0.283 nan 8.270 nan 0.000 0.430 173 K N 1.671 122.076 120.400 0.008 0.000 2.077 173 K HA -0.197 4.123 4.320 -0.000 0.000 0.213 173 K C 1.826 178.442 176.600 0.027 0.000 1.051 173 K CA 2.168 58.445 56.287 -0.016 0.000 0.929 173 K CB -0.168 32.277 32.500 -0.092 0.000 0.715 173 K HN 0.401 nan 8.250 nan 0.000 0.451 174 I N -4.461 116.155 120.570 0.077 0.000 3.976 174 I HA 0.363 4.533 4.170 -0.000 0.000 0.337 174 I C 0.989 177.165 176.117 0.098 0.000 1.359 174 I CA 0.279 61.624 61.300 0.076 0.000 1.098 174 I CB 0.896 38.932 38.000 0.059 0.000 1.027 174 I HN 0.395 nan 8.210 nan 0.000 0.394 175 G N 2.388 111.250 108.800 0.104 0.000 4.039 175 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 175 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 175 G C 0.315 175.287 174.900 0.121 0.000 1.391 175 G CA 0.428 45.581 45.100 0.089 0.000 0.920 175 G HN 1.043 nan 8.290 nan 0.000 0.599 176 S N -0.525 115.283 115.700 0.179 0.000 2.615 176 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 176 S C -1.059 173.808 174.600 0.444 0.000 1.161 176 S CA -0.835 57.504 58.200 0.232 0.000 0.817 176 S CB 1.849 65.092 63.200 0.072 0.000 1.131 176 S HN 0.881 nan 8.310 nan 0.000 0.467 177 F N 2.337 122.331 119.950 0.074 0.000 2.397 177 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 177 F C 0.948 176.869 175.800 0.202 0.000 1.090 177 F CA -1.337 56.738 58.000 0.125 0.000 1.065 177 F CB 0.860 39.949 39.000 0.149 0.000 1.184 177 F HN 0.850 nan 8.300 nan 0.000 0.499 178 D N -0.125 120.455 120.400 0.300 0.000 2.380 178 D HA 0.049 4.689 4.640 -0.000 0.000 0.254 178 D C 0.994 177.353 176.300 0.098 0.000 1.288 178 D CA -0.277 53.872 54.000 0.248 0.000 1.008 178 D CB 0.348 41.193 40.800 0.074 0.000 1.099 178 D HN 0.687 nan 8.370 nan 0.000 0.537 179 E N -1.425 118.558 120.200 -0.361 0.000 2.107 179 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 179 E C 1.799 178.249 176.600 -0.250 0.000 0.982 179 E CA 1.343 57.334 56.400 -0.682 0.000 0.809 179 E CB -0.132 28.954 29.700 -1.024 0.000 0.756 179 E HN 0.540 nan 8.360 nan 0.000 0.459 180 T N -0.985 113.470 114.554 -0.165 0.000 2.821 180 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 180 T C 1.965 176.670 174.700 0.008 0.000 1.046 180 T CA 1.567 63.603 62.100 -0.107 0.000 1.139 180 T CB -0.482 68.316 68.868 -0.118 0.000 0.871 180 T HN 0.374 nan 8.240 nan 0.000 0.454 181 C N 1.294 120.637 119.300 0.072 0.000 2.457 181 C HA 0.054 4.513 4.460 -0.000 0.000 0.278 181 C C 3.011 178.320 174.990 0.532 0.000 1.309 181 C CA 1.130 60.290 59.018 0.236 0.000 1.735 181 C CB -1.405 26.381 27.740 0.077 0.000 1.992 181 C HN 0.621 nan 8.230 nan 0.000 0.493 182 T N 0.586 115.430 114.554 0.482 0.000 2.708 182 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 182 T C 2.014 176.995 174.700 0.469 0.000 1.037 182 T CA 1.510 63.919 62.100 0.515 0.000 1.146 182 T CB -0.311 68.837 68.868 0.468 0.000 0.865 182 T HN 0.572 nan 8.240 nan 0.000 0.435 183 R N -0.120 120.563 120.500 0.305 0.000 2.083 183 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 183 R C 2.245 178.648 176.300 0.171 0.000 1.137 183 R CA 1.626 57.807 56.100 0.134 0.000 0.951 183 R CB -0.567 29.565 30.300 -0.279 0.000 0.851 183 R HN 0.382 nan 8.270 nan 0.000 0.434 184 F N 0.430 120.355 119.950 -0.041 0.000 2.046 184 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 184 F C 1.714 177.382 175.800 -0.220 0.000 1.123 184 F CA 1.753 59.628 58.000 -0.207 0.000 1.199 184 F CB -0.648 38.129 39.000 -0.372 0.000 0.972 184 F HN 0.038 nan 8.300 nan 0.000 0.474 185 Y N 0.367 120.737 120.300 0.118 0.000 2.293 185 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 185 Y C 2.672 178.543 175.900 -0.048 0.000 1.137 185 Y CA 1.785 59.876 58.100 -0.015 0.000 1.202 185 Y CB -1.312 37.276 38.460 0.213 0.000 0.990 185 Y HN 0.054 nan 8.280 nan 0.000 0.537 186 T N -0.349 114.347 114.554 0.237 0.000 2.777 186 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 186 T C 2.266 177.078 174.700 0.185 0.000 1.040 186 T CA 1.248 63.524 62.100 0.294 0.000 1.141 186 T CB -0.597 68.609 68.868 0.562 0.000 0.868 186 T HN 0.422 nan 8.240 nan 0.000 0.444 187 A N 1.820 124.666 122.820 0.042 0.000 1.908 187 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 187 A C 2.245 179.727 177.584 -0.170 0.000 1.181 187 A CA 1.523 53.420 52.037 -0.233 0.000 0.627 187 A CB -0.509 18.120 19.000 -0.619 0.000 0.818 187 A HN 0.524 nan 8.150 nan 0.000 0.445 188 E N -0.361 119.592 120.200 -0.413 0.000 2.077 188 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 188 E C 1.966 178.308 176.600 -0.430 0.000 0.989 188 E CA 1.355 57.372 56.400 -0.638 0.000 0.800 188 E CB -0.322 28.752 29.700 -1.043 0.000 0.746 188 E HN 0.740 nan 8.360 nan 0.000 0.452 189 I N 0.727 121.163 120.570 -0.222 0.000 2.252 189 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 189 I C 2.477 178.598 176.117 0.008 0.000 1.102 189 I CA 0.651 61.883 61.300 -0.113 0.000 1.385 189 I CB -0.275 37.706 38.000 -0.032 0.000 1.064 189 I HN -0.055 nan 8.210 nan 0.000 0.414 190 V N 0.153 120.128 119.914 0.102 0.000 2.255 190 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 190 V C 2.648 178.813 176.094 0.118 0.000 1.051 190 V CA 2.382 64.787 62.300 0.176 0.000 1.018 190 V CB -0.674 31.265 31.823 0.193 0.000 0.641 190 V HN 0.491 nan 8.190 nan 0.000 0.445 191 S N -0.322 115.496 115.700 0.197 0.000 2.400 191 S HA -0.179 4.290 4.470 -0.000 0.000 0.232 191 S C 2.036 176.715 174.600 0.131 0.000 1.025 191 S CA 1.620 59.946 58.200 0.211 0.000 0.993 191 S CB -0.285 63.190 63.200 0.459 0.000 0.808 191 S HN 0.617 nan 8.310 nan 0.000 0.478 192 A N 1.178 124.068 122.820 0.117 0.000 1.929 192 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 192 A C 2.197 179.867 177.584 0.143 0.000 1.176 192 A CA 1.051 53.120 52.037 0.054 0.000 0.628 192 A CB -0.637 18.239 19.000 -0.207 0.000 0.816 192 A HN 0.564 nan 8.150 nan 0.000 0.444 193 L N -0.683 120.538 121.223 -0.003 0.000 2.056 193 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 193 L C 2.655 179.244 176.870 -0.467 0.000 1.078 193 L CA 1.797 56.527 54.840 -0.184 0.000 0.749 193 L CB -0.476 41.533 42.059 -0.084 0.000 0.901 193 L HN 0.640 nan 8.230 nan 0.000 0.433 194 E N -0.212 119.569 120.200 -0.698 0.000 2.085 194 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 194 E C 2.204 178.563 176.600 -0.402 0.000 0.994 194 E CA 1.522 57.236 56.400 -1.144 0.000 0.801 194 E CB -0.215 28.896 29.700 -0.980 0.000 0.743 194 E HN 0.460 nan 8.360 nan 0.000 0.453 195 Y N 0.673 120.811 120.300 -0.270 0.000 2.163 195 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 195 Y C 2.112 177.938 175.900 -0.123 0.000 1.136 195 Y CA 1.658 59.670 58.100 -0.147 0.000 1.147 195 Y CB -0.415 37.950 38.460 -0.159 0.000 0.987 195 Y HN 0.171 nan 8.280 nan 0.000 0.509 196 L N -0.013 121.178 121.223 -0.053 0.000 2.017 196 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 196 L C 2.332 179.190 176.870 -0.020 0.000 1.073 196 L CA 2.254 57.026 54.840 -0.113 0.000 0.745 196 L CB -0.942 41.191 42.059 0.122 0.000 0.894 196 L HN 0.372 nan 8.230 nan 0.000 0.432 197 H N -1.724 117.320 119.070 -0.044 0.000 2.457 197 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 197 H C 2.006 177.289 175.328 -0.076 0.000 1.064 197 H CA 0.418 56.466 56.048 0.000 0.000 1.330 197 H CB -0.158 29.693 29.762 0.148 0.000 1.395 197 H HN 0.543 nan 8.280 nan 0.000 0.541 198 G N 0.814 109.584 108.800 -0.050 0.000 2.498 198 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 198 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 198 G C 1.272 176.071 174.900 -0.169 0.000 1.119 198 G CA 0.355 45.385 45.100 -0.117 0.000 0.766 198 G HN 0.318 nan 8.290 nan 0.000 0.552 199 K N -0.027 120.236 120.400 -0.229 0.000 2.437 199 K HA 0.303 4.623 4.320 -0.000 0.000 0.205 199 K C 1.201 177.719 176.600 -0.136 0.000 1.026 199 K CA 0.199 56.350 56.287 -0.227 0.000 1.153 199 K CB 0.528 32.814 32.500 -0.357 0.000 0.863 199 K HN 0.203 nan 8.250 nan 0.000 0.502 200 G N 2.114 110.868 108.800 -0.076 0.000 2.273 200 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 200 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 200 G C -0.096 174.780 174.900 -0.039 0.000 1.047 200 G CA 0.182 45.252 45.100 -0.050 0.000 0.869 200 G HN 0.308 nan 8.290 nan 0.000 0.502 201 I N -0.270 120.299 120.570 -0.002 0.000 2.509 201 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 201 I C 0.258 176.473 176.117 0.164 0.000 1.020 201 I CA -1.195 60.123 61.300 0.031 0.000 1.088 201 I CB 1.957 39.935 38.000 -0.037 0.000 1.267 201 I HN -0.033 nan 8.210 nan 0.000 0.430 202 I N 4.334 124.993 120.570 0.149 0.000 2.406 202 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 202 I C 0.737 177.008 176.117 0.257 0.000 0.999 202 I CA -0.502 60.931 61.300 0.222 0.000 1.124 202 I CB 1.876 39.946 38.000 0.115 0.000 1.289 202 I HN 0.659 nan 8.210 nan 0.000 0.441 203 H N 6.132 125.356 119.070 0.257 0.000 2.276 203 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 203 H C 0.984 176.393 175.328 0.135 0.000 1.073 203 H CA 2.099 58.255 56.048 0.181 0.000 1.311 203 H CB 0.303 30.142 29.762 0.129 0.000 1.379 203 H HN 0.570 nan 8.280 nan 0.000 0.494 204 R N -1.290 119.427 120.500 0.361 0.000 3.728 204 R HA -0.173 4.167 4.340 -0.000 0.000 0.478 204 R C -0.731 175.824 176.300 0.425 0.000 0.932 204 R CA 1.022 57.318 56.100 0.327 0.000 1.317 204 R CB -1.752 28.718 30.300 0.284 0.000 1.987 204 R HN 0.478 nan 8.270 nan 0.000 0.509 205 D N 0.207 120.944 120.400 0.561 0.000 3.216 205 D HA 0.157 4.797 4.640 -0.000 0.000 0.348 205 D C -1.200 175.266 176.300 0.277 0.000 1.407 205 D CA -0.363 53.908 54.000 0.452 0.000 0.744 205 D CB 0.342 41.399 40.800 0.428 0.000 1.264 205 D HN 0.011 nan 8.370 nan 0.000 0.543 206 L N 2.127 123.394 121.223 0.073 0.000 2.367 206 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 206 L C -0.099 176.593 176.870 -0.296 0.000 1.129 206 L CA 0.652 55.326 54.840 -0.276 0.000 0.839 206 L CB 0.135 42.080 42.059 -0.191 0.000 1.133 206 L HN 0.258 nan 8.230 nan 0.000 0.453 207 K N 2.516 122.685 120.400 -0.386 0.000 2.685 207 K HA 0.361 4.681 4.320 -0.000 0.000 0.290 207 K C -2.814 173.581 176.600 -0.341 0.000 1.018 207 K CA -1.365 54.553 56.287 -0.616 0.000 0.860 207 K CB 0.432 32.424 32.500 -0.846 0.000 1.498 207 K HN 0.054 nan 8.250 nan 0.000 0.390 208 P HA -0.198 nan 4.420 nan 0.000 0.218 208 P C 0.129 177.389 177.300 -0.067 0.000 1.146 208 P CA 1.516 64.541 63.100 -0.126 0.000 0.820 208 P CB 0.135 31.796 31.700 -0.064 0.000 0.778 209 E N -1.630 118.533 120.200 -0.062 0.000 2.371 209 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 209 E C 1.322 177.927 176.600 0.008 0.000 1.012 209 E CA 0.668 57.067 56.400 -0.000 0.000 0.860 209 E CB -0.654 29.064 29.700 0.030 0.000 0.811 209 E HN 0.417 nan 8.360 nan 0.000 0.502 210 N N -0.209 118.469 118.700 -0.036 0.000 2.325 210 N HA 0.172 4.912 4.740 -0.000 0.000 0.182 210 N C -0.344 175.137 175.510 -0.048 0.000 1.088 210 N CA -0.054 52.983 53.050 -0.021 0.000 0.879 210 N CB 0.682 39.138 38.487 -0.051 0.000 0.983 210 N HN 0.062 nan 8.380 nan 0.000 0.471 211 I N 2.600 123.129 120.570 -0.069 0.000 2.306 211 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 211 I C -0.299 175.810 176.117 -0.012 0.000 1.036 211 I CA -0.302 60.958 61.300 -0.067 0.000 1.221 211 I CB 0.812 38.750 38.000 -0.104 0.000 1.385 211 I HN -0.101 nan 8.210 nan 0.000 0.472 212 L N 6.326 127.562 121.223 0.021 0.000 2.448 212 L HA 0.594 4.933 4.340 -0.000 0.000 0.258 212 L C -0.362 176.539 176.870 0.052 0.000 1.104 212 L CA -0.958 53.915 54.840 0.055 0.000 0.800 212 L CB 1.031 43.140 42.059 0.084 0.000 1.241 212 L HN 0.405 nan 8.230 nan 0.000 0.472 213 L N 0.953 122.212 121.223 0.060 0.000 2.362 213 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 213 L C -0.216 176.678 176.870 0.040 0.000 0.998 213 L CA -0.525 54.342 54.840 0.045 0.000 0.820 213 L CB 1.869 43.912 42.059 -0.027 0.000 1.270 213 L HN 0.733 nan 8.230 nan 0.000 0.415 214 N N 1.099 119.843 118.700 0.074 0.000 2.379 214 N HA 0.067 4.807 4.740 -0.000 0.000 0.260 214 N C 0.607 176.127 175.510 0.016 0.000 1.254 214 N CA -0.770 52.309 53.050 0.047 0.000 0.958 214 N CB 1.205 39.771 38.487 0.132 0.000 1.208 214 N HN 0.710 nan 8.380 nan 0.000 0.532 215 E N -0.214 119.978 120.200 -0.013 0.000 2.171 215 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 215 E C 0.408 177.014 176.600 0.010 0.000 0.997 215 E CA 2.026 58.418 56.400 -0.012 0.000 0.810 215 E CB -0.214 29.480 29.700 -0.011 0.000 0.738 215 E HN 0.801 nan 8.360 nan 0.000 0.467 216 D N -1.154 119.277 120.400 0.051 0.000 2.328 216 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 216 D C 0.486 176.764 176.300 -0.037 0.000 1.066 216 D CA 0.081 54.106 54.000 0.041 0.000 0.861 216 D CB 0.290 41.171 40.800 0.135 0.000 0.912 216 D HN 0.068 nan 8.370 nan 0.000 0.521 217 M N -0.023 119.563 119.600 -0.024 0.000 2.939 217 M HA -0.188 4.292 4.480 -0.000 0.000 0.202 217 M C -0.784 175.539 176.300 0.038 0.000 0.592 217 M CA 0.704 55.971 55.300 -0.056 0.000 0.749 217 M CB -2.589 29.931 32.600 -0.133 0.000 2.692 217 M HN 0.400 nan 8.290 nan 0.000 0.382 218 H N 0.516 119.721 119.070 0.226 0.000 2.482 218 H HA 0.645 5.201 4.556 -0.000 0.000 0.344 218 H C 0.648 176.118 175.328 0.235 0.000 1.151 218 H CA -0.342 55.895 56.048 0.316 0.000 1.300 218 H CB 1.045 31.065 29.762 0.430 0.000 1.494 218 H HN 0.532 nan 8.280 nan 0.000 0.542 219 I N -0.263 120.457 120.570 0.251 0.000 2.823 219 I HA 0.230 4.399 4.170 -0.000 0.000 0.290 219 I C -0.361 175.827 176.117 0.119 0.000 1.091 219 I CA -0.265 61.085 61.300 0.083 0.000 1.365 219 I CB 0.615 38.541 38.000 -0.125 0.000 1.427 219 I HN 0.322 nan 8.210 nan 0.000 0.583 220 Q N 5.763 125.600 119.800 0.062 0.000 2.483 220 Q HA 0.488 4.828 4.340 -0.000 0.000 0.245 220 Q C -1.208 174.812 176.000 0.034 0.000 0.902 220 Q CA -0.411 55.441 55.803 0.083 0.000 0.767 220 Q CB 2.286 31.110 28.738 0.144 0.000 1.341 220 Q HN 0.671 nan 8.270 nan 0.000 0.453 221 I N 1.235 121.765 120.570 -0.067 0.000 2.474 221 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 221 I C 0.626 176.867 176.117 0.206 0.000 1.048 221 I CA 0.345 61.626 61.300 -0.031 0.000 1.383 221 I CB 1.381 39.259 38.000 -0.205 0.000 1.412 221 I HN 0.448 nan 8.210 nan 0.000 0.531 222 T N 2.795 117.415 114.554 0.110 0.000 2.647 222 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 222 T C -1.464 173.213 174.700 -0.038 0.000 1.126 222 T CA -0.258 61.924 62.100 0.137 0.000 1.040 222 T CB 1.189 70.193 68.868 0.227 0.000 1.472 222 T HN 0.739 nan 8.240 nan 0.000 0.500 223 D N 0.184 120.598 120.400 0.023 0.000 3.916 223 D HA -0.132 4.508 4.640 -0.000 0.000 0.250 223 D C -0.633 175.474 176.300 -0.322 0.000 1.058 223 D CA 0.395 54.386 54.000 -0.016 0.000 1.130 223 D CB -1.360 39.479 40.800 0.064 0.000 0.913 223 D HN 0.417 nan 8.370 nan 0.000 0.418 224 F N 0.115 120.021 119.950 -0.074 0.000 2.668 224 F HA 0.364 4.890 4.527 -0.000 0.000 0.297 224 F C 2.222 177.887 175.800 -0.225 0.000 1.124 224 F CA 0.205 58.081 58.000 -0.206 0.000 1.353 224 F CB 0.721 39.649 39.000 -0.120 0.000 0.992 224 F HN 0.345 nan 8.300 nan 0.000 0.524 225 G N -0.285 108.421 108.800 -0.157 0.000 2.471 225 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 225 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 225 G C 1.584 176.305 174.900 -0.298 0.000 1.125 225 G CA 1.425 46.380 45.100 -0.242 0.000 0.775 225 G HN 0.392 nan 8.290 nan 0.000 0.548 226 T N -2.432 111.873 114.554 -0.415 0.000 3.092 226 T HA 0.653 5.002 4.350 -0.000 0.000 0.258 226 T C 1.037 175.552 174.700 -0.309 0.000 1.031 226 T CA 0.429 62.176 62.100 -0.588 0.000 0.925 226 T CB 0.432 68.659 68.868 -1.069 0.000 1.036 226 T HN 0.319 nan 8.240 nan 0.000 0.544 227 A N 1.056 123.765 122.820 -0.186 0.000 2.448 227 A HA 0.635 4.955 4.320 -0.000 0.000 0.239 227 A C 0.497 178.062 177.584 -0.031 0.000 1.080 227 A CA -0.143 51.862 52.037 -0.053 0.000 0.779 227 A CB -0.118 18.942 19.000 0.099 0.000 1.026 227 A HN 0.940 nan 8.150 nan 0.000 0.499 228 K N 0.783 121.188 120.400 0.008 0.000 2.471 228 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 228 K C -1.126 175.466 176.600 -0.014 0.000 0.938 228 K CA -0.534 55.748 56.287 -0.008 0.000 0.796 228 K CB 1.406 33.917 32.500 0.018 0.000 1.161 228 K HN 0.984 nan 8.250 nan 0.000 0.425 229 V N 4.125 124.013 119.914 -0.044 0.000 2.383 229 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 229 V C 0.324 176.389 176.094 -0.049 0.000 1.036 229 V CA -0.829 61.439 62.300 -0.054 0.000 0.889 229 V CB 0.905 32.682 31.823 -0.077 0.000 0.985 229 V HN 0.804 nan 8.190 nan 0.000 0.459 230 L N 4.255 125.452 121.223 -0.044 0.000 2.417 230 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 230 L C 1.186 178.029 176.870 -0.046 0.000 1.158 230 L CA 0.344 55.159 54.840 -0.042 0.000 0.819 230 L CB 1.516 43.551 42.059 -0.041 0.000 1.112 230 L HN 0.908 nan 8.230 nan 0.000 0.458 231 S N -0.441 115.234 115.700 -0.041 0.000 2.769 231 S HA 0.289 4.758 4.470 -0.000 0.000 0.258 231 S C -0.831 173.749 174.600 -0.034 0.000 1.080 231 S CA -0.361 57.815 58.200 -0.040 0.000 0.943 231 S CB -0.955 62.220 63.200 -0.041 0.000 0.893 231 S HN 0.593 nan 8.310 nan 0.000 0.490 243 V N 1.104 120.178 119.914 -1.401 0.000 3.405 243 V HA 0.876 4.996 4.120 -0.000 0.000 0.211 243 V C 0.812 176.270 176.094 -1.059 0.000 1.151 243 V CA 0.426 62.150 62.300 -0.959 0.000 1.323 243 V CB -0.048 31.423 31.823 -0.586 0.000 1.357 243 V HN 1.745 nan 8.190 nan 0.000 0.506 244 G N 0.042 108.143 108.800 -1.166 0.000 2.440 244 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.684 244 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.684 244 G C -0.414 174.505 174.900 0.031 0.000 1.309 244 G CA -0.480 44.489 45.100 -0.218 0.000 0.931 244 G HN 0.373 nan 8.290 nan 0.000 0.612 245 T N 1.570 116.253 114.554 0.215 0.000 2.822 245 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 245 T C 2.027 176.875 174.700 0.247 0.000 0.991 245 T CA 1.178 63.431 62.100 0.255 0.000 1.176 245 T CB 1.080 70.168 68.868 0.368 0.000 0.951 245 T HN 1.889 nan 8.240 nan 0.000 0.526 246 A N 3.912 126.848 122.820 0.194 0.000 1.896 246 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 246 A C 2.238 179.911 177.584 0.148 0.000 1.206 246 A CA 1.799 53.974 52.037 0.230 0.000 0.647 246 A CB -0.656 18.374 19.000 0.050 0.000 0.828 246 A HN 0.899 nan 8.150 nan 0.000 0.455 247 Q N -2.336 117.468 119.800 0.006 0.000 2.364 247 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 247 Q C 0.840 176.628 176.000 -0.353 0.000 0.977 247 Q CA 1.388 57.064 55.803 -0.212 0.000 0.885 247 Q CB -0.150 28.340 28.738 -0.413 0.000 0.941 247 Q HN 0.932 nan 8.270 nan 0.000 0.464 248 Y N -1.089 119.329 120.300 0.197 0.000 2.481 248 Y HA 0.167 4.717 4.550 -0.000 0.000 0.247 248 Y C 0.517 176.554 175.900 0.228 0.000 1.151 248 Y CA -0.527 57.723 58.100 0.251 0.000 1.238 248 Y CB 0.749 39.324 38.460 0.191 0.000 1.179 248 Y HN -0.218 nan 8.280 nan 0.000 0.524 249 V N 2.036 122.045 119.914 0.158 0.000 2.763 249 V HA 0.028 4.148 4.120 -0.000 0.000 0.306 249 V C 0.639 176.470 176.094 -0.438 0.000 1.059 249 V CA -0.428 61.820 62.300 -0.088 0.000 1.138 249 V CB 0.738 32.462 31.823 -0.164 0.000 0.940 249 V HN 0.398 nan 8.190 nan 0.000 0.489 250 S N 6.333 121.651 115.700 -0.638 0.000 2.610 250 S HA 0.380 4.850 4.470 -0.000 0.000 0.273 250 S C -1.299 172.734 174.600 -0.946 0.000 1.274 250 S CA -1.200 56.254 58.200 -1.245 0.000 1.023 250 S CB 1.448 64.202 63.200 -0.744 0.000 0.962 250 S HN 0.624 nan 8.310 nan 0.000 0.523 251 P HA -0.221 nan 4.420 nan 0.000 0.216 251 P C 1.393 178.430 177.300 -0.438 0.000 1.150 251 P CA 1.455 64.157 63.100 -0.664 0.000 0.837 251 P CB -0.053 31.299 31.700 -0.581 0.000 0.786 252 E N 0.565 120.538 120.200 -0.378 0.000 2.153 252 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 252 E C 2.279 178.734 176.600 -0.243 0.000 0.988 252 E CA 0.849 57.100 56.400 -0.247 0.000 0.811 252 E CB -1.351 28.241 29.700 -0.180 0.000 0.746 252 E HN 0.296 nan 8.360 nan 0.000 0.466 253 L N 0.326 121.374 121.223 -0.293 0.000 2.275 253 L HA -0.049 4.290 4.340 -0.000 0.000 0.215 253 L C 2.478 179.156 176.870 -0.319 0.000 1.119 253 L CA 0.630 55.306 54.840 -0.272 0.000 0.790 253 L CB -0.068 41.818 42.059 -0.290 0.000 0.919 253 L HN 0.142 nan 8.230 nan 0.000 0.443 254 L N -1.912 119.081 121.223 -0.382 0.000 2.446 254 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 254 L C 1.825 178.534 176.870 -0.268 0.000 1.116 254 L CA 0.349 54.947 54.840 -0.403 0.000 0.844 254 L CB -0.191 41.568 42.059 -0.500 0.000 0.970 254 L HN 0.214 nan 8.230 nan 0.000 0.457 255 T N -1.483 112.936 114.554 -0.225 0.000 3.610 255 T HA 0.012 4.361 4.350 -0.000 0.000 0.209 255 T C 1.256 175.881 174.700 -0.125 0.000 0.889 255 T CA -0.081 61.924 62.100 -0.159 0.000 1.469 255 T CB -0.031 68.749 68.868 -0.146 0.000 1.557 255 T HN 0.136 nan 8.240 nan 0.000 0.431 256 E N 3.005 123.136 120.200 -0.116 0.000 2.533 256 E HA -0.088 4.261 4.350 -0.000 0.000 0.203 256 E C 0.173 176.721 176.600 -0.087 0.000 1.101 256 E CA 0.287 56.633 56.400 -0.089 0.000 0.894 256 E CB -1.036 28.617 29.700 -0.078 0.000 0.843 256 E HN 0.828 nan 8.360 nan 0.000 0.552 257 K N 0.783 121.118 120.400 -0.109 0.000 4.040 257 K HA -0.202 4.118 4.320 -0.000 0.000 0.279 257 K C -0.655 175.899 176.600 -0.076 0.000 0.890 257 K CA 0.853 57.080 56.287 -0.100 0.000 0.782 257 K CB -2.385 30.069 32.500 -0.077 0.000 1.613 257 K HN 0.296 nan 8.250 nan 0.000 0.440 258 S N -1.149 114.500 115.700 -0.085 0.000 2.611 258 S HA 0.865 5.335 4.470 -0.000 0.000 0.268 258 S C -1.169 173.394 174.600 -0.063 0.000 1.156 258 S CA -0.778 57.386 58.200 -0.060 0.000 0.817 258 S CB 2.152 65.320 63.200 -0.053 0.000 1.122 258 S HN 1.252 nan 8.310 nan 0.000 0.466 259 A N -0.296 122.503 122.820 -0.035 0.000 2.594 259 A HA 0.939 5.258 4.320 -0.000 0.000 0.295 259 A C -0.265 177.311 177.584 -0.015 0.000 1.071 259 A CA -0.361 51.662 52.037 -0.024 0.000 0.685 259 A CB 0.707 19.712 19.000 0.009 0.000 1.285 259 A HN 2.407 nan 8.150 nan 0.000 0.405 260 C N -0.384 118.907 119.300 -0.014 0.000 3.292 260 C HA 0.639 5.099 4.460 -0.000 0.000 0.369 260 C C 1.264 176.227 174.990 -0.045 0.000 1.664 260 C CA -0.561 58.438 59.018 -0.032 0.000 1.204 260 C CB 0.557 28.273 27.740 -0.040 0.000 1.978 260 C HN 0.994 nan 8.230 nan 0.000 0.435 261 K N 0.989 121.309 120.400 -0.133 0.000 2.074 261 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 261 K C 2.168 178.730 176.600 -0.064 0.000 1.048 261 K CA 2.185 58.286 56.287 -0.310 0.000 0.926 261 K CB -0.445 31.765 32.500 -0.484 0.000 0.713 261 K HN 0.624 nan 8.250 nan 0.000 0.444 262 S N 0.813 116.511 115.700 -0.003 0.000 2.400 262 S HA -0.133 4.337 4.470 -0.000 0.000 0.232 262 S C 1.989 176.679 174.600 0.149 0.000 1.025 262 S CA 1.268 59.515 58.200 0.078 0.000 0.993 262 S CB -0.171 63.061 63.200 0.054 0.000 0.808 262 S HN 0.263 nan 8.310 nan 0.000 0.478 263 S N 1.576 117.343 115.700 0.110 0.000 2.370 263 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 263 S C 1.537 176.287 174.600 0.250 0.000 1.033 263 S CA 1.292 59.574 58.200 0.137 0.000 1.011 263 S CB -0.440 62.804 63.200 0.074 0.000 0.852 263 S HN 0.511 nan 8.310 nan 0.000 0.457 264 D N 1.414 121.979 120.400 0.274 0.000 2.144 264 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 264 D C 1.881 178.365 176.300 0.305 0.000 0.978 264 D CA 0.672 54.868 54.000 0.325 0.000 0.833 264 D CB -0.360 40.716 40.800 0.460 0.000 0.961 264 D HN 0.320 nan 8.370 nan 0.000 0.470 265 L N 0.126 121.532 121.223 0.306 0.000 2.131 265 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 265 L C 2.494 179.498 176.870 0.224 0.000 1.092 265 L CA 0.751 55.733 54.840 0.236 0.000 0.759 265 L CB -0.290 41.876 42.059 0.178 0.000 0.903 265 L HN 0.261 nan 8.230 nan 0.000 0.435 266 W N 1.363 122.718 121.300 0.092 0.000 2.379 266 W HA -0.184 4.476 4.660 -0.000 0.000 0.307 266 W C 2.405 178.986 176.519 0.104 0.000 1.200 266 W CA 1.637 59.025 57.345 0.072 0.000 1.297 266 W CB -0.228 29.255 29.460 0.038 0.000 1.140 266 W HN 0.145 nan 8.180 nan 0.000 0.507 267 A N 1.293 124.367 122.820 0.424 0.000 1.940 267 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 267 A C 2.025 179.710 177.584 0.168 0.000 1.176 267 A CA 1.940 54.183 52.037 0.343 0.000 0.631 267 A CB -1.184 17.986 19.000 0.284 0.000 0.814 267 A HN 0.377 nan 8.150 nan 0.000 0.446 268 L N 0.107 121.408 121.223 0.131 0.000 2.017 268 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 268 L C 2.412 179.309 176.870 0.045 0.000 1.073 268 L CA 2.436 57.333 54.840 0.094 0.000 0.745 268 L CB -1.118 41.015 42.059 0.124 0.000 0.894 268 L HN 0.294 nan 8.230 nan 0.000 0.432 269 G N -1.149 107.626 108.800 -0.042 0.000 2.469 269 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 269 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 269 G C 1.563 176.380 174.900 -0.138 0.000 1.150 269 G CA 1.137 46.154 45.100 -0.138 0.000 0.763 269 G HN 0.565 nan 8.290 nan 0.000 0.561 270 C N 0.308 119.509 119.300 -0.165 0.000 2.453 270 C HA 0.074 4.534 4.460 -0.000 0.000 0.277 270 C C 2.834 177.907 174.990 0.139 0.000 1.262 270 C CA 0.445 59.422 59.018 -0.068 0.000 1.718 270 C CB -1.020 26.780 27.740 0.101 0.000 2.031 270 C HN 0.471 nan 8.230 nan 0.000 0.480 271 I N 0.892 121.563 120.570 0.169 0.000 2.179 271 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 271 I C 2.352 178.528 176.117 0.098 0.000 1.088 271 I CA 1.766 63.145 61.300 0.132 0.000 1.357 271 I CB -0.461 37.569 38.000 0.051 0.000 1.051 271 I HN 0.317 nan 8.210 nan 0.000 0.409 272 I N -0.135 120.497 120.570 0.104 0.000 2.163 272 I HA -0.367 3.802 4.170 -0.000 0.000 0.243 272 I C 2.685 178.902 176.117 0.167 0.000 1.085 272 I CA 1.775 63.139 61.300 0.106 0.000 1.347 272 I CB -0.579 37.472 38.000 0.085 0.000 1.044 272 I HN 0.217 nan 8.210 nan 0.000 0.408 273 Y N 1.455 121.821 120.300 0.111 0.000 2.207 273 Y HA -0.339 4.210 4.550 -0.000 0.000 0.287 273 Y C 2.700 178.680 175.900 0.132 0.000 1.156 273 Y CA 2.086 60.326 58.100 0.233 0.000 1.182 273 Y CB -0.360 38.085 38.460 -0.024 0.000 0.979 273 Y HN 0.195 nan 8.280 nan 0.000 0.521 274 Q N -0.220 119.742 119.800 0.271 0.000 2.224 274 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 274 Q C 2.079 178.051 176.000 -0.046 0.000 0.970 274 Q CA 1.378 57.267 55.803 0.143 0.000 0.865 274 Q CB -0.141 28.693 28.738 0.160 0.000 0.922 274 Q HN 0.615 nan 8.270 nan 0.000 0.445 275 L N -0.495 120.657 121.223 -0.119 0.000 2.093 275 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 275 L C 2.173 178.932 176.870 -0.186 0.000 1.085 275 L CA 0.696 55.344 54.840 -0.319 0.000 0.755 275 L CB -0.130 41.742 42.059 -0.312 0.000 0.904 275 L HN 0.149 nan 8.230 nan 0.000 0.435 276 V N -0.707 119.086 119.914 -0.201 0.000 2.599 276 V HA -0.021 4.099 4.120 -0.000 0.000 0.245 276 V C 2.377 178.218 176.094 -0.422 0.000 1.046 276 V CA 1.449 63.517 62.300 -0.387 0.000 1.065 276 V CB -0.302 30.928 31.823 -0.987 0.000 0.703 276 V HN 0.400 nan 8.190 nan 0.000 0.464 277 A N -0.797 121.823 122.820 -0.333 0.000 2.095 277 A HA 0.441 4.760 4.320 -0.000 0.000 0.212 277 A C 2.054 179.582 177.584 -0.094 0.000 1.162 277 A CA 1.228 53.128 52.037 -0.228 0.000 0.753 277 A CB -0.032 18.764 19.000 -0.340 0.000 0.840 277 A HN 1.082 nan 8.150 nan 0.000 0.468 278 G N -1.871 106.894 108.800 -0.058 0.000 2.217 278 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 278 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 278 G C 0.021 174.942 174.900 0.035 0.000 0.990 278 G CA 0.365 45.465 45.100 -0.001 0.000 0.627 278 G HN 0.578 nan 8.290 nan 0.000 0.522 279 L N 0.986 122.251 121.223 0.069 0.000 2.415 279 L HA 0.579 4.919 4.340 -0.000 0.000 0.256 279 L C -2.245 174.733 176.870 0.179 0.000 1.010 279 L CA -2.567 52.335 54.840 0.102 0.000 0.826 279 L CB 2.725 44.835 42.059 0.084 0.000 1.405 279 L HN -0.123 nan 8.230 nan 0.000 0.410 280 P HA 0.156 nan 4.420 nan 0.000 0.272 280 P C -2.483 174.695 177.300 -0.203 0.000 1.240 280 P CA -1.267 61.821 63.100 -0.019 0.000 0.791 280 P CB 0.428 32.027 31.700 -0.170 0.000 0.978 281 P HA -0.021 nan 4.420 nan 0.000 0.215 281 P C -0.071 176.614 177.300 -1.025 0.000 1.157 281 P CA 1.397 63.655 63.100 -1.405 0.000 0.859 281 P CB -0.088 30.281 31.700 -2.219 0.000 0.786 282 F N 0.539 120.280 119.950 -0.348 0.000 2.361 282 F HA 0.407 4.934 4.527 -0.000 0.000 0.364 282 F C 0.958 176.668 175.800 -0.150 0.000 1.120 282 F CA -0.545 57.340 58.000 -0.190 0.000 1.102 282 F CB 0.802 39.718 39.000 -0.139 0.000 1.183 282 F HN -0.359 nan 8.300 nan 0.000 0.476 283 R N 2.414 122.920 120.500 0.010 0.000 2.686 283 R HA 0.961 5.301 4.340 -0.000 0.000 0.283 283 R C -1.047 175.251 176.300 -0.003 0.000 0.978 283 R CA -1.245 54.848 56.100 -0.011 0.000 0.897 283 R CB 2.433 32.717 30.300 -0.027 0.000 1.192 283 R HN 0.735 nan 8.270 nan 0.000 0.457 284 A N 0.279 123.088 122.820 -0.018 0.000 2.540 284 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 284 A C 0.571 178.138 177.584 -0.028 0.000 1.083 284 A CA -0.258 51.767 52.037 -0.019 0.000 0.650 284 A CB 0.636 19.622 19.000 -0.023 0.000 1.292 284 A HN 0.709 nan 8.150 nan 0.000 0.435 285 G N -0.154 108.635 108.800 -0.019 0.000 2.450 285 G HA2 0.138 4.098 3.960 -0.000 0.000 0.220 285 G HA3 0.138 4.098 3.960 -0.000 0.000 0.220 285 G C 0.405 175.286 174.900 -0.031 0.000 1.130 285 G CA 1.701 46.791 45.100 -0.018 0.000 0.760 285 G HN 1.530 nan 8.290 nan 0.000 0.557 286 N N -2.720 115.951 118.700 -0.047 0.000 2.934 286 N HA 0.229 4.969 4.740 -0.000 0.000 0.253 286 N C 0.448 175.859 175.510 -0.165 0.000 1.466 286 N CA -0.563 52.442 53.050 -0.075 0.000 0.858 286 N CB 0.638 39.102 38.487 -0.038 0.000 1.459 286 N HN -0.050 nan 8.380 nan 0.000 0.532 287 E N -0.673 119.380 120.200 -0.245 0.000 2.070 287 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 287 E C 0.874 177.010 176.600 -0.773 0.000 1.004 287 E CA 1.702 57.753 56.400 -0.581 0.000 0.805 287 E CB -0.415 28.959 29.700 -0.544 0.000 0.744 287 E HN 0.583 nan 8.360 nan 0.000 0.451 288 Y N 1.455 121.488 120.300 -0.445 0.000 2.114 288 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 288 Y C 2.141 177.950 175.900 -0.153 0.000 1.165 288 Y CA 1.310 59.273 58.100 -0.229 0.000 1.148 288 Y CB -0.217 38.189 38.460 -0.089 0.000 0.972 288 Y HN -0.027 nan 8.280 nan 0.000 0.504 289 L N 0.140 121.297 121.223 -0.110 0.000 2.083 289 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 289 L C 2.432 179.204 176.870 -0.163 0.000 1.083 289 L CA 1.533 56.301 54.840 -0.120 0.000 0.752 289 L CB -1.262 40.785 42.059 -0.020 0.000 0.899 289 L HN 0.348 nan 8.230 nan 0.000 0.433 290 I N -1.552 118.892 120.570 -0.211 0.000 2.163 290 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 290 I C 2.298 178.377 176.117 -0.063 0.000 1.085 290 I CA 1.130 62.340 61.300 -0.150 0.000 1.347 290 I CB -0.363 37.495 38.000 -0.238 0.000 1.044 290 I HN 0.107 nan 8.210 nan 0.000 0.408 291 F N 1.017 120.839 119.950 -0.213 0.000 2.171 291 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 291 F C 2.668 178.282 175.800 -0.310 0.000 1.090 291 F CA 1.017 58.852 58.000 -0.275 0.000 1.293 291 F CB -1.316 37.523 39.000 -0.268 0.000 1.013 291 F HN 0.169 nan 8.300 nan 0.000 0.486 292 Q N 0.388 120.080 119.800 -0.179 0.000 2.061 292 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 292 Q C 2.203 178.145 176.000 -0.097 0.000 0.984 292 Q CA 1.727 57.408 55.803 -0.203 0.000 0.846 292 Q CB -0.239 28.346 28.738 -0.254 0.000 0.902 292 Q HN 0.416 nan 8.270 nan 0.000 0.421 293 K N 0.261 120.633 120.400 -0.046 0.000 2.097 293 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 293 K C 2.069 178.654 176.600 -0.025 0.000 1.049 293 K CA 1.009 57.329 56.287 0.055 0.000 0.933 293 K CB -0.125 32.484 32.500 0.181 0.000 0.717 293 K HN 0.211 nan 8.250 nan 0.000 0.442 294 I N 1.710 122.119 120.570 -0.267 0.000 2.142 294 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 294 I C 2.370 178.299 176.117 -0.312 0.000 1.078 294 I CA 1.304 62.248 61.300 -0.594 0.000 1.343 294 I CB -0.402 37.260 38.000 -0.564 0.000 1.046 294 I HN 0.192 nan 8.210 nan 0.000 0.405 295 I N -1.641 118.793 120.570 -0.226 0.000 3.001 295 I HA -0.151 4.019 4.170 -0.000 0.000 0.268 295 I C 1.733 177.806 176.117 -0.074 0.000 1.267 295 I CA 1.393 62.591 61.300 -0.170 0.000 1.472 295 I CB -0.369 37.532 38.000 -0.166 0.000 1.089 295 I HN 0.133 nan 8.210 nan 0.000 0.468 296 K N 0.781 121.163 120.400 -0.029 0.000 2.358 296 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 296 K C 0.420 177.084 176.600 0.107 0.000 1.030 296 K CA -0.343 55.961 56.287 0.028 0.000 1.097 296 K CB 0.629 33.144 32.500 0.024 0.000 0.862 296 K HN 0.159 nan 8.250 nan 0.000 0.534 297 L N 2.182 123.505 121.223 0.168 0.000 3.634 297 L HA -0.205 4.135 4.340 -0.000 0.000 0.423 297 L C -0.483 176.654 176.870 0.444 0.000 1.253 297 L CA 0.906 55.975 54.840 0.381 0.000 0.885 297 L CB -1.303 40.940 42.059 0.307 0.000 1.789 297 L HN 0.231 nan 8.230 nan 0.000 0.904 298 E N 1.264 121.710 120.200 0.408 0.000 1.963 298 E HA 0.473 4.823 4.350 -0.000 0.000 0.274 298 E C -0.598 176.177 176.600 0.292 0.000 1.061 298 E CA -0.222 56.335 56.400 0.262 0.000 0.847 298 E CB 0.324 30.116 29.700 0.153 0.000 1.083 298 E HN 0.441 nan 8.360 nan 0.000 0.402 299 Y N 1.062 121.290 120.300 -0.120 0.000 2.741 299 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 299 Y C -2.117 173.570 175.900 -0.356 0.000 1.226 299 Y CA -1.519 56.350 58.100 -0.384 0.000 1.072 299 Y CB 0.745 38.644 38.460 -0.936 0.000 1.331 299 Y HN 0.309 nan 8.280 nan 0.000 0.453 300 D N 0.176 120.211 120.400 -0.608 0.000 2.599 300 D HA 0.530 5.170 4.640 -0.000 0.000 0.252 300 D C -1.785 174.297 176.300 -0.363 0.000 1.232 300 D CA -0.560 53.099 54.000 -0.569 0.000 0.819 300 D CB 1.474 42.125 40.800 -0.249 0.000 1.401 300 D HN 0.371 nan 8.370 nan 0.000 0.429 301 F N 0.263 120.103 119.950 -0.183 0.000 2.399 301 F HA 0.489 5.016 4.527 -0.000 0.000 0.334 301 F C -1.616 174.134 175.800 -0.082 0.000 1.097 301 F CA -1.631 56.266 58.000 -0.172 0.000 1.076 301 F CB 0.849 39.607 39.000 -0.404 0.000 1.162 301 F HN 0.092 nan 8.300 nan 0.000 0.495 302 P HA 0.077 nan 4.420 nan 0.000 0.274 302 P C 0.087 177.451 177.300 0.107 0.000 1.231 302 P CA -0.232 62.929 63.100 0.102 0.000 0.790 302 P CB 1.081 32.824 31.700 0.072 0.000 0.951 303 E N 1.392 121.624 120.200 0.053 0.000 2.463 303 E HA -0.138 4.211 4.350 -0.000 0.000 0.201 303 E C 1.873 178.488 176.600 0.024 0.000 1.045 303 E CA 1.580 58.002 56.400 0.036 0.000 0.872 303 E CB -0.437 29.273 29.700 0.017 0.000 0.797 303 E HN 0.525 nan 8.360 nan 0.000 0.538 304 K N -0.150 120.252 120.400 0.005 0.000 2.367 304 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 304 K C 0.299 176.794 176.600 -0.175 0.000 1.027 304 K CA -0.059 56.187 56.287 -0.068 0.000 1.075 304 K CB -0.620 31.817 32.500 -0.105 0.000 0.845 304 K HN 0.170 nan 8.250 nan 0.000 0.529 305 F N 2.042 121.841 119.950 -0.252 0.000 2.590 305 F HA 0.268 4.795 4.527 -0.000 0.000 0.389 305 F C -0.206 175.447 175.800 -0.245 0.000 1.049 305 F CA -1.194 56.604 58.000 -0.337 0.000 1.199 305 F CB -0.313 38.593 39.000 -0.157 0.000 1.058 305 F HN 0.235 nan 8.300 nan 0.000 0.556 306 F N 7.822 127.716 119.950 -0.093 0.000 2.580 306 F HA -0.004 4.523 4.527 -0.000 0.000 0.398 306 F C -1.190 174.677 175.800 0.111 0.000 1.023 306 F CA -1.716 56.291 58.000 0.012 0.000 1.188 306 F CB -0.615 38.388 39.000 0.004 0.000 1.005 306 F HN 0.444 nan 8.300 nan 0.000 0.546 307 P HA -0.232 nan 4.420 nan 0.000 0.216 307 P C 1.305 178.684 177.300 0.131 0.000 1.157 307 P CA 2.163 65.340 63.100 0.128 0.000 0.880 307 P CB 0.154 31.914 31.700 0.100 0.000 0.791 308 K N -1.027 119.500 120.400 0.212 0.000 2.148 308 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 308 K C 2.121 178.805 176.600 0.140 0.000 1.050 308 K CA 1.228 57.672 56.287 0.262 0.000 0.942 308 K CB -0.478 32.241 32.500 0.365 0.000 0.724 308 K HN 0.053 nan 8.250 nan 0.000 0.446 309 A N 1.543 124.369 122.820 0.010 0.000 1.929 309 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 309 A C 2.078 179.661 177.584 -0.003 0.000 1.176 309 A CA 1.235 53.011 52.037 -0.435 0.000 0.628 309 A CB -0.384 18.425 19.000 -0.319 0.000 0.816 309 A HN 0.228 nan 8.150 nan 0.000 0.444 310 R N -0.089 120.499 120.500 0.146 0.000 2.073 310 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 310 R C 1.977 178.118 176.300 -0.265 0.000 1.134 310 R CA 1.943 57.871 56.100 -0.286 0.000 0.952 310 R CB -0.466 29.476 30.300 -0.597 0.000 0.850 310 R HN 0.586 nan 8.270 nan 0.000 0.433 311 D N 0.160 120.497 120.400 -0.106 0.000 2.117 311 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 311 D C 1.944 178.249 176.300 0.010 0.000 0.987 311 D CA 1.312 55.312 54.000 -0.001 0.000 0.829 311 D CB 0.074 40.953 40.800 0.130 0.000 0.961 311 D HN 0.258 nan 8.370 nan 0.000 0.460 312 L N 0.915 122.040 121.223 -0.162 0.000 2.017 312 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 312 L C 2.448 179.216 176.870 -0.170 0.000 1.073 312 L CA 1.424 55.993 54.840 -0.450 0.000 0.745 312 L CB -0.915 40.660 42.059 -0.806 0.000 0.894 312 L HN -0.092 nan 8.230 nan 0.000 0.432 313 V N 0.154 120.026 119.914 -0.070 0.000 2.332 313 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 313 V C 2.544 178.690 176.094 0.087 0.000 1.055 313 V CA 2.118 64.448 62.300 0.051 0.000 1.038 313 V CB -0.734 31.244 31.823 0.258 0.000 0.651 313 V HN 0.543 nan 8.190 nan 0.000 0.450 314 E N -0.320 119.959 120.200 0.132 0.000 2.268 314 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 314 E C 1.986 178.640 176.600 0.090 0.000 0.995 314 E CA 0.800 57.295 56.400 0.158 0.000 0.836 314 E CB -0.087 29.678 29.700 0.108 0.000 0.763 314 E HN 0.580 nan 8.360 nan 0.000 0.491 315 K N -0.028 120.404 120.400 0.053 0.000 2.426 315 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 315 K C 1.633 178.259 176.600 0.043 0.000 1.028 315 K CA 0.157 56.479 56.287 0.058 0.000 1.047 315 K CB 0.458 33.002 32.500 0.073 0.000 0.821 315 K HN 0.092 nan 8.250 nan 0.000 0.513 316 L N 0.034 121.262 121.223 0.007 0.000 2.362 316 L HA 0.130 4.470 4.340 -0.000 0.000 0.204 316 L C 0.721 177.549 176.870 -0.071 0.000 1.060 316 L CA 0.142 54.974 54.840 -0.014 0.000 0.827 316 L CB 0.247 42.277 42.059 -0.047 0.000 1.027 316 L HN 0.051 nan 8.230 nan 0.000 0.474 317 L N 2.149 123.257 121.223 -0.192 0.000 2.423 317 L HA 0.202 4.542 4.340 -0.000 0.000 0.249 317 L C -0.901 175.984 176.870 0.025 0.000 1.276 317 L CA -0.248 54.338 54.840 -0.423 0.000 1.199 317 L CB -0.019 41.677 42.059 -0.605 0.000 1.407 317 L HN -0.056 nan 8.230 nan 0.000 0.410 318 V N 2.204 122.245 119.914 0.211 0.000 2.487 318 V HA 0.206 4.325 4.120 -0.000 0.000 0.298 318 V C 1.174 177.463 176.094 0.325 0.000 1.028 318 V CA -0.573 61.869 62.300 0.237 0.000 0.860 318 V CB 2.368 34.282 31.823 0.153 0.000 0.991 318 V HN 0.541 nan 8.190 nan 0.000 0.427 319 L N 1.274 122.645 121.223 0.247 0.000 2.012 319 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 319 L C 1.295 178.203 176.870 0.064 0.000 1.073 319 L CA 1.390 56.312 54.840 0.136 0.000 0.748 319 L CB -0.098 42.006 42.059 0.074 0.000 0.891 319 L HN 0.720 nan 8.230 nan 0.000 0.431 320 D N 0.394 120.835 120.400 0.068 0.000 2.346 320 D HA 0.103 4.743 4.640 -0.000 0.000 0.260 320 D C 0.909 177.240 176.300 0.052 0.000 1.252 320 D CA 0.456 54.479 54.000 0.038 0.000 0.895 320 D CB 1.721 42.543 40.800 0.036 0.000 1.097 320 D HN 0.150 nan 8.370 nan 0.000 0.489 321 A N 3.138 125.973 122.820 0.025 0.000 2.070 321 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 321 A C 1.912 179.516 177.584 0.033 0.000 1.159 321 A CA 1.839 53.896 52.037 0.034 0.000 0.656 321 A CB -0.512 18.485 19.000 -0.004 0.000 0.800 321 A HN 0.659 nan 8.150 nan 0.000 0.453 322 T N -3.525 111.042 114.554 0.021 0.000 3.148 322 T HA 0.173 4.523 4.350 -0.000 0.000 0.253 322 T C 0.977 175.692 174.700 0.025 0.000 1.134 322 T CA 0.745 62.855 62.100 0.016 0.000 1.051 322 T CB -0.122 68.751 68.868 0.008 0.000 0.959 322 T HN 0.469 nan 8.240 nan 0.000 0.525 323 K N 0.528 120.952 120.400 0.040 0.000 2.506 323 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 323 K C 0.090 176.724 176.600 0.056 0.000 1.045 323 K CA -0.372 55.942 56.287 0.045 0.000 1.074 323 K CB 0.893 33.422 32.500 0.049 0.000 0.842 323 K HN 0.270 nan 8.250 nan 0.000 0.514 324 R N 1.308 121.843 120.500 0.060 0.000 2.357 324 R HA 0.180 4.520 4.340 -0.000 0.000 0.296 324 R C -0.247 176.073 176.300 0.033 0.000 1.052 324 R CA -0.796 55.344 56.100 0.066 0.000 0.988 324 R CB 0.660 31.017 30.300 0.096 0.000 1.025 324 R HN -0.067 nan 8.270 nan 0.000 0.469 325 L N 2.514 123.758 121.223 0.035 0.000 2.559 325 L HA 0.093 4.433 4.340 -0.000 0.000 0.274 325 L C 1.142 177.983 176.870 -0.048 0.000 1.205 325 L CA 1.882 56.733 54.840 0.019 0.000 0.907 325 L CB 0.451 42.546 42.059 0.061 0.000 1.153 325 L HN 0.965 nan 8.230 nan 0.000 0.490 326 G N 2.177 110.904 108.800 -0.123 0.000 2.278 326 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 326 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 326 G C 0.449 175.164 174.900 -0.309 0.000 1.000 326 G CA -0.076 44.816 45.100 -0.348 0.000 0.635 326 G HN 1.115 nan 8.290 nan 0.000 0.495 327 C N 1.043 120.269 119.300 -0.123 0.000 2.580 327 C HA 0.724 5.183 4.460 -0.000 0.000 0.371 327 C C 2.012 176.979 174.990 -0.039 0.000 1.308 327 C CA 0.413 59.394 59.018 -0.061 0.000 2.428 327 C CB 0.951 28.681 27.740 -0.017 0.000 2.529 327 C HN 0.542 nan 8.230 nan 0.000 0.657 328 E N 1.039 121.231 120.200 -0.014 0.000 2.070 328 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 328 E C 1.699 178.299 176.600 -0.001 0.000 1.004 328 E CA 2.037 58.438 56.400 0.001 0.000 0.805 328 E CB -0.334 29.367 29.700 0.002 0.000 0.744 328 E HN 0.812 nan 8.360 nan 0.000 0.451 329 E N 0.264 120.462 120.200 -0.003 0.000 2.265 329 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 329 E C 1.446 178.048 176.600 0.004 0.000 0.996 329 E CA 0.776 57.177 56.400 0.001 0.000 0.832 329 E CB -0.002 29.699 29.700 0.002 0.000 0.756 329 E HN 0.185 nan 8.360 nan 0.000 0.491 330 M N 0.413 120.013 119.600 -0.000 0.000 2.475 330 M HA 0.105 4.585 4.480 -0.000 0.000 0.261 330 M C -0.396 175.904 176.300 -0.000 0.000 1.177 330 M CA 0.313 55.615 55.300 0.003 0.000 0.979 330 M CB 0.135 32.736 32.600 0.002 0.000 1.482 330 M HN -0.088 nan 8.290 nan 0.000 0.484 331 E N -0.327 119.874 120.200 0.001 0.000 2.957 331 E HA -0.131 4.219 4.350 -0.000 0.000 0.287 331 E C 0.711 177.316 176.600 0.008 0.000 0.976 331 E CA 0.900 57.305 56.400 0.008 0.000 0.907 331 E CB -2.388 27.320 29.700 0.013 0.000 1.456 331 E HN 0.734 nan 8.360 nan 0.000 0.421 332 G N -0.462 108.332 108.800 -0.010 0.000 2.642 332 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.231 332 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.231 332 G C 0.392 175.233 174.900 -0.098 0.000 1.338 332 G CA 0.105 45.201 45.100 -0.006 0.000 0.883 332 G HN 0.120 nan 8.290 nan 0.000 0.570 333 Y N 1.737 122.034 120.300 -0.005 0.000 2.439 333 Y HA 0.126 4.676 4.550 -0.000 0.000 0.292 333 Y C 2.963 178.798 175.900 -0.109 0.000 1.130 333 Y CA 2.012 60.078 58.100 -0.057 0.000 1.254 333 Y CB -0.378 38.029 38.460 -0.089 0.000 1.000 333 Y HN 0.736 nan 8.280 nan 0.000 0.554 334 G N 1.037 109.858 108.800 0.036 0.000 2.514 334 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 334 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 334 G C -0.534 174.363 174.900 -0.005 0.000 1.198 334 G CA 0.993 46.087 45.100 -0.010 0.000 0.780 334 G HN 0.275 nan 8.290 nan 0.000 0.565 335 P HA -0.056 nan 4.420 nan 0.000 0.216 335 P C 2.016 179.378 177.300 0.104 0.000 1.150 335 P CA 0.515 63.648 63.100 0.055 0.000 0.837 335 P CB -0.088 31.638 31.700 0.043 0.000 0.786 336 L N 0.414 121.671 121.223 0.057 0.000 1.994 336 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 336 L C 1.823 178.838 176.870 0.241 0.000 1.071 336 L CA 2.065 56.985 54.840 0.134 0.000 0.745 336 L CB -1.261 40.794 42.059 -0.007 0.000 0.892 336 L HN -0.182 nan 8.230 nan 0.000 0.431 337 K N -0.549 119.826 120.400 -0.043 0.000 2.283 337 K HA 0.020 4.339 4.320 -0.000 0.000 0.202 337 K C 1.825 178.569 176.600 0.240 0.000 1.048 337 K CA 0.929 57.061 56.287 -0.259 0.000 0.948 337 K CB -0.267 31.566 32.500 -1.111 0.000 0.742 337 K HN 0.475 nan 8.250 nan 0.000 0.458 338 A N 0.768 123.717 122.820 0.215 0.000 2.208 338 A HA -0.064 4.256 4.320 -0.000 0.000 0.209 338 A C 0.469 178.242 177.584 0.314 0.000 1.161 338 A CA 0.012 52.197 52.037 0.246 0.000 0.782 338 A CB -0.452 18.630 19.000 0.135 0.000 0.816 338 A HN 0.280 nan 8.150 nan 0.000 0.477 339 H N 0.668 119.948 119.070 0.349 0.000 3.038 339 H HA 0.013 4.569 4.556 -0.000 0.000 0.338 339 H C -1.675 173.805 175.328 0.254 0.000 1.041 339 H CA -0.702 55.516 56.048 0.284 0.000 1.394 339 H CB 0.919 30.855 29.762 0.290 0.000 1.357 339 H HN 0.019 nan 8.280 nan 0.000 0.600 340 P HA -0.199 nan 4.420 nan 0.000 0.217 340 P C 1.383 178.780 177.300 0.161 0.000 1.148 340 P CA 1.152 64.235 63.100 -0.028 0.000 0.828 340 P CB -0.192 31.411 31.700 -0.162 0.000 0.783 341 F N -0.919 119.154 119.950 0.205 0.000 2.250 341 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 341 F C 1.161 176.886 175.800 -0.125 0.000 1.077 341 F CA 1.291 59.265 58.000 -0.043 0.000 1.348 341 F CB -0.434 38.396 39.000 -0.284 0.000 1.040 341 F HN -0.181 nan 8.300 nan 0.000 0.509 342 F N 0.077 120.167 119.950 0.233 0.000 2.639 342 F HA 0.211 4.738 4.527 -0.000 0.000 0.300 342 F C 1.691 177.528 175.800 0.061 0.000 1.109 342 F CA -0.428 57.632 58.000 0.100 0.000 1.335 342 F CB -0.989 38.277 39.000 0.443 0.000 1.014 342 F HN -0.101 nan 8.300 nan 0.000 0.537 343 E N 1.047 121.348 120.200 0.168 0.000 2.082 343 E HA -0.292 4.058 4.350 -0.000 0.000 0.215 343 E C 2.121 178.760 176.600 0.065 0.000 1.048 343 E CA 2.585 59.049 56.400 0.108 0.000 0.869 343 E CB -0.134 29.586 29.700 0.035 0.000 0.773 343 E HN 0.300 nan 8.360 nan 0.000 0.466 344 S N -0.684 115.011 115.700 -0.009 0.000 2.701 344 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 344 S C 0.328 174.878 174.600 -0.083 0.000 0.954 344 S CA -0.424 57.752 58.200 -0.040 0.000 0.936 344 S CB 0.201 63.360 63.200 -0.068 0.000 0.777 344 S HN -0.002 nan 8.310 nan 0.000 0.518 345 V N 2.342 122.182 119.914 -0.123 0.000 2.546 345 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 345 V C 0.328 176.204 176.094 -0.364 0.000 1.050 345 V CA -0.296 61.798 62.300 -0.344 0.000 0.981 345 V CB 1.229 32.617 31.823 -0.725 0.000 0.990 345 V HN 0.354 nan 8.190 nan 0.000 0.474 346 T N 5.158 119.532 114.554 -0.300 0.000 2.832 346 T HA 0.167 4.517 4.350 -0.000 0.000 0.313 346 T C 0.522 175.120 174.700 -0.170 0.000 1.035 346 T CA -0.107 61.909 62.100 -0.140 0.000 0.950 346 T CB 0.185 69.023 68.868 -0.050 0.000 0.984 346 T HN 0.718 nan 8.240 nan 0.000 0.486 347 W N 1.900 123.207 121.300 0.012 0.000 2.402 347 W HA -0.084 4.576 4.660 -0.000 0.000 0.286 347 W C 2.332 178.861 176.519 0.017 0.000 1.221 347 W CA 0.321 57.669 57.345 0.006 0.000 1.257 347 W CB 0.033 29.492 29.460 -0.001 0.000 1.120 347 W HN 0.685 nan 8.180 nan 0.000 0.551 348 E N 0.890 121.218 120.200 0.213 0.000 2.209 348 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 348 E C 0.635 177.275 176.600 0.066 0.000 0.993 348 E CA 1.503 57.978 56.400 0.124 0.000 0.819 348 E CB -0.961 28.793 29.700 0.089 0.000 0.745 348 E HN 0.468 nan 8.360 nan 0.000 0.477 349 N N 0.397 119.127 118.700 0.050 0.000 2.598 349 N HA 0.102 4.842 4.740 -0.000 0.000 0.295 349 N C 0.948 176.482 175.510 0.040 0.000 1.729 349 N CA -0.213 52.849 53.050 0.020 0.000 0.877 349 N CB -0.440 38.051 38.487 0.007 0.000 1.405 349 N HN 0.055 nan 8.380 nan 0.000 0.491 350 L N 0.135 121.403 121.223 0.076 0.000 2.051 350 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 350 L C 2.453 179.453 176.870 0.217 0.000 1.076 350 L CA 1.607 56.528 54.840 0.135 0.000 0.758 350 L CB -0.574 41.598 42.059 0.189 0.000 0.890 350 L HN 0.509 nan 8.230 nan 0.000 0.433 351 H N -0.553 118.498 119.070 -0.031 0.000 2.524 351 H HA -0.128 4.428 4.556 -0.000 0.000 0.282 351 H C 1.927 177.097 175.328 -0.265 0.000 1.016 351 H CA 0.946 56.816 56.048 -0.298 0.000 1.270 351 H CB 0.498 29.970 29.762 -0.483 0.000 1.394 351 H HN 0.349 nan 8.280 nan 0.000 0.568 352 Q N 0.460 120.181 119.800 -0.133 0.000 2.398 352 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 352 Q C 0.317 176.301 176.000 -0.027 0.000 0.932 352 Q CA 0.221 55.953 55.803 -0.119 0.000 0.916 352 Q CB 0.431 29.139 28.738 -0.050 0.000 1.024 352 Q HN 0.530 nan 8.270 nan 0.000 0.504 353 Q N -0.183 119.664 119.800 0.078 0.000 2.354 353 Q HA 0.199 4.539 4.340 -0.000 0.000 0.244 353 Q C -0.559 175.529 176.000 0.146 0.000 0.969 353 Q CA 0.172 56.050 55.803 0.124 0.000 0.885 353 Q CB 0.969 29.830 28.738 0.206 0.000 1.241 353 Q HN -0.018 nan 8.270 nan 0.000 0.461 354 T N 4.207 118.743 114.554 -0.031 0.000 2.729 354 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 354 T C -2.263 172.177 174.700 -0.433 0.000 0.928 354 T CA -1.249 60.761 62.100 -0.150 0.000 1.045 354 T CB 0.450 69.232 68.868 -0.143 0.000 0.902 354 T HN 0.316 nan 8.240 nan 0.000 0.500 355 P HA 0.152 nan 4.420 nan 0.000 0.265 355 P C -2.230 174.595 177.300 -0.791 0.000 1.193 355 P CA -1.124 61.236 63.100 -1.233 0.000 0.765 355 P CB -0.210 30.991 31.700 -0.831 0.000 0.823 356 P HA 0.086 nan 4.420 nan 0.000 0.268 356 P C -0.191 176.930 177.300 -0.299 0.000 1.205 356 P CA 0.024 62.859 63.100 -0.442 0.000 0.771 356 P CB 0.190 31.668 31.700 -0.369 0.000 0.858 357 K N 3.861 124.129 120.400 -0.220 0.000 2.472 357 K HA 0.062 4.382 4.320 -0.000 0.000 0.280 357 K C 0.534 177.034 176.600 -0.167 0.000 1.028 357 K CA -0.044 56.142 56.287 -0.168 0.000 1.045 357 K CB -0.767 31.657 32.500 -0.127 0.000 0.902 357 K HN 0.557 nan 8.250 nan 0.000 0.478 358 L N 4.728 125.847 121.223 -0.172 0.000 2.415 358 L HA 0.095 4.435 4.340 -0.000 0.000 0.269 358 L C 1.016 177.796 176.870 -0.149 0.000 1.244 358 L CA 0.428 55.133 54.840 -0.225 0.000 1.113 358 L CB -1.595 40.308 42.059 -0.261 0.000 1.352 358 L HN 1.243 nan 8.230 nan 0.000 0.433 359 T N 0.301 114.774 114.554 -0.135 0.000 0.541 359 T HA -0.138 4.211 4.350 -0.000 0.000 0.774 359 T C -0.149 174.520 174.700 -0.051 0.000 0.992 359 T CA -0.069 61.983 62.100 -0.079 0.000 4.077 359 T CB -0.452 68.379 68.868 -0.062 0.000 2.303 359 T HN 1.249 nan 8.240 nan 0.000 0.398 360 A N 0.000 122.800 122.820 -0.033 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 nan 52.037 nan 0.000 0.836 360 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486