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 1ltw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIW IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1 V N 1.948 121.857 119.914 -0.009 0.000 2.612 1 V HA 0.483 4.602 4.120 -0.000 0.000 0.301 1 V C -0.905 175.174 176.094 -0.024 0.000 1.059 1 V CA -0.593 61.715 62.300 0.013 0.000 0.886 1 V CB 2.063 33.899 31.823 0.020 0.000 1.007 1 V HN 0.680 nan 8.190 nan 0.000 0.426 2 L N 3.892 125.085 121.223 -0.050 0.000 2.417 2 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 2 L C 1.008 177.842 176.870 -0.060 0.000 1.158 2 L CA 0.812 55.501 54.840 -0.252 0.000 0.819 2 L CB 1.549 43.041 42.059 -0.945 0.000 1.112 2 L HN 0.904 nan 8.230 nan 0.000 0.458 3 S N 0.640 116.290 115.700 -0.084 0.000 2.624 3 S HA 0.148 4.618 4.470 -0.000 0.000 0.263 3 S C 0.960 175.637 174.600 0.129 0.000 1.287 3 S CA -0.276 57.942 58.200 0.030 0.000 0.990 3 S CB 0.877 64.074 63.200 -0.004 0.000 0.950 3 S HN 0.628 nan 8.310 nan 0.000 0.561 4 E N 1.441 121.749 120.200 0.179 0.000 2.110 4 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 4 E C 1.981 178.678 176.600 0.162 0.000 0.988 4 E CA 1.829 58.366 56.400 0.228 0.000 0.804 4 E CB -1.128 28.658 29.700 0.142 0.000 0.745 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.148 108.993 108.800 0.076 0.000 2.422 5 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.218 5 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.218 5 G C 1.419 176.328 174.900 0.015 0.000 1.146 5 G CA 0.821 45.944 45.100 0.039 0.000 0.769 5 G HN 0.356 nan 8.290 nan 0.000 0.547 6 E N -0.304 119.866 120.200 -0.049 0.000 2.047 6 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 6 E C 2.210 178.737 176.600 -0.120 0.000 0.987 6 E CA 0.789 57.101 56.400 -0.145 0.000 0.799 6 E CB -0.236 29.291 29.700 -0.287 0.000 0.752 6 E HN 0.694 nan 8.360 nan 0.000 0.449 7 W N 1.662 122.974 121.300 0.019 0.000 2.325 7 W HA -0.224 4.436 4.660 0.000 0.000 0.299 7 W C 2.469 179.015 176.519 0.045 0.000 1.215 7 W CA 0.885 58.246 57.345 0.026 0.000 1.244 7 W CB -0.095 29.377 29.460 0.021 0.000 1.140 7 W HN 0.153 nan 8.180 nan 0.000 0.523 8 Q N 0.046 120.000 119.800 0.256 0.000 2.084 8 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 8 Q C 2.205 178.313 176.000 0.181 0.000 0.978 8 Q CA 1.536 57.451 55.803 0.188 0.000 0.844 8 Q CB -0.653 28.154 28.738 0.115 0.000 0.898 8 Q HN 0.400 nan 8.270 nan 0.000 0.426 9 L N -0.123 121.176 121.223 0.126 0.000 2.131 9 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 9 L C 2.300 179.292 176.870 0.203 0.000 1.092 9 L CA 0.681 55.601 54.840 0.133 0.000 0.759 9 L CB -0.400 41.688 42.059 0.048 0.000 0.903 9 L HN 0.094 nan 8.230 nan 0.000 0.435 10 V N -0.109 119.919 119.914 0.190 0.000 2.323 10 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 10 V C 2.205 178.468 176.094 0.281 0.000 1.041 10 V CA 1.403 63.839 62.300 0.226 0.000 1.025 10 V CB -0.179 31.756 31.823 0.186 0.000 0.656 10 V HN 0.344 nan 8.190 nan 0.000 0.451 11 L N -0.752 120.639 121.223 0.281 0.000 2.395 11 L HA -0.070 4.270 4.340 -0.000 0.000 0.218 11 L C 2.416 179.423 176.870 0.228 0.000 1.130 11 L CA 0.977 55.973 54.840 0.260 0.000 0.826 11 L CB -0.632 41.552 42.059 0.208 0.000 0.941 11 L HN 0.448 nan 8.230 nan 0.000 0.451 12 H N 0.299 119.451 119.070 0.136 0.000 2.333 12 H HA -0.117 4.439 4.556 -0.001 0.000 0.302 12 H C 2.016 177.373 175.328 0.048 0.000 1.075 12 H CA 1.943 58.041 56.048 0.083 0.000 1.348 12 H CB 0.117 29.923 29.762 0.072 0.000 1.393 12 H HN 0.084 nan 8.280 nan 0.000 0.509 13 V N -0.887 119.056 119.914 0.048 0.000 2.379 13 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 13 V C 2.455 178.421 176.094 -0.213 0.000 1.044 13 V CA 1.593 63.824 62.300 -0.116 0.000 1.036 13 V CB -1.132 30.720 31.823 0.048 0.000 0.664 13 V HN 0.558 nan 8.190 nan 0.000 0.453 14 W N 1.394 122.595 121.300 -0.165 0.000 2.350 14 W HA -0.222 4.438 4.660 0.000 0.000 0.289 14 W C 2.471 178.860 176.519 -0.217 0.000 1.215 14 W CA 2.167 59.404 57.345 -0.180 0.000 1.236 14 W CB -0.095 29.317 29.460 -0.081 0.000 1.130 14 W HN 0.375 nan 8.180 nan 0.000 0.541 15 A N 0.555 123.285 122.820 -0.150 0.000 2.019 15 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 15 A C 1.974 179.363 177.584 -0.325 0.000 1.164 15 A CA 1.487 53.403 52.037 -0.202 0.000 0.644 15 A CB -0.481 18.438 19.000 -0.134 0.000 0.805 15 A HN 0.101 nan 8.150 nan 0.000 0.449 16 K N -0.286 119.849 120.400 -0.442 0.000 2.076 16 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 16 K C 1.960 178.239 176.600 -0.535 0.000 1.051 16 K CA 1.132 57.152 56.287 -0.445 0.000 0.949 16 K CB -1.090 31.049 32.500 -0.603 0.000 0.726 16 K HN 0.320 nan 8.250 nan 0.000 0.443 17 V N 2.424 121.808 119.914 -0.884 0.000 2.324 17 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 17 V C 2.055 177.605 176.094 -0.907 0.000 1.060 17 V CA 1.879 63.392 62.300 -1.310 0.000 1.042 17 V CB -0.537 30.297 31.823 -1.648 0.000 0.650 17 V HN 0.399 nan 8.190 nan 0.000 0.450 18 E N -0.092 119.681 120.200 -0.712 0.000 2.401 18 E HA -0.119 4.230 4.350 -0.000 0.000 0.199 18 E C 2.198 178.668 176.600 -0.216 0.000 1.023 18 E CA 0.839 57.002 56.400 -0.395 0.000 0.859 18 E CB -0.246 29.290 29.700 -0.272 0.000 0.780 18 E HN 0.649 nan 8.360 nan 0.000 0.523 19 A N 1.462 124.165 122.820 -0.194 0.000 2.019 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 19 A C 1.143 178.708 177.584 -0.031 0.000 1.164 19 A CA 1.324 53.310 52.037 -0.084 0.000 0.644 19 A CB 0.189 19.160 19.000 -0.047 0.000 0.805 19 A HN 0.132 nan 8.150 nan 0.000 0.449 20 D N -1.499 118.899 120.400 -0.004 0.000 2.714 20 D HA 0.329 4.969 4.640 -0.000 0.000 0.264 20 D C 0.660 177.029 176.300 0.116 0.000 1.231 20 D CA -0.231 53.814 54.000 0.074 0.000 0.802 20 D CB 0.297 41.165 40.800 0.114 0.000 1.319 20 D HN -0.110 nan 8.370 nan 0.000 0.528 21 V N 1.421 121.333 119.914 -0.004 0.000 2.343 21 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 21 V C 2.564 178.684 176.094 0.043 0.000 1.051 21 V CA 2.194 64.479 62.300 -0.025 0.000 1.036 21 V CB -0.712 31.089 31.823 -0.036 0.000 0.654 21 V HN 0.552 nan 8.190 nan 0.000 0.451 22 A N 0.583 123.426 122.820 0.038 0.000 1.898 22 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 22 A C 2.429 180.031 177.584 0.030 0.000 1.181 22 A CA 1.844 53.904 52.037 0.037 0.000 0.620 22 A CB -1.200 17.814 19.000 0.024 0.000 0.819 22 A HN 0.517 nan 8.150 nan 0.000 0.442 23 G N -1.177 107.632 108.800 0.015 0.000 2.418 23 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 23 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 23 G C 1.379 176.225 174.900 -0.090 0.000 1.158 23 G CA 1.302 46.372 45.100 -0.050 0.000 0.771 23 G HN 0.681 nan 8.290 nan 0.000 0.545 24 H N 0.172 119.197 119.070 -0.076 0.000 2.389 24 H HA 0.054 4.609 4.556 -0.001 0.000 0.299 24 H C 2.814 178.101 175.328 -0.068 0.000 1.081 24 H CA 1.215 57.207 56.048 -0.094 0.000 1.345 24 H CB -0.365 29.304 29.762 -0.155 0.000 1.393 24 H HN 0.349 nan 8.280 nan 0.000 0.520 25 G N 0.149 109.005 108.800 0.094 0.000 2.446 25 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 25 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 25 G C 1.555 176.535 174.900 0.134 0.000 1.168 25 G CA 0.828 45.998 45.100 0.117 0.000 0.771 25 G HN 0.391 nan 8.290 nan 0.000 0.551 26 Q N -0.073 119.768 119.800 0.068 0.000 2.002 26 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 26 Q C 2.395 178.395 176.000 -0.000 0.000 0.988 26 Q CA 1.662 57.487 55.803 0.037 0.000 0.843 26 Q CB -0.125 28.609 28.738 -0.006 0.000 0.908 26 Q HN 0.342 nan 8.270 nan 0.000 0.420 27 D N 0.315 120.688 120.400 -0.045 0.000 2.106 27 D HA -0.188 4.451 4.640 -0.000 0.000 0.191 27 D C 1.837 178.090 176.300 -0.077 0.000 0.997 27 D CA 1.143 55.104 54.000 -0.064 0.000 0.834 27 D CB -0.310 40.430 40.800 -0.100 0.000 0.956 27 D HN 0.253 nan 8.370 nan 0.000 0.448 28 I N -0.531 119.972 120.570 -0.111 0.000 2.127 28 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 28 I C 2.304 178.201 176.117 -0.367 0.000 1.075 28 I CA 1.243 62.407 61.300 -0.228 0.000 1.334 28 I CB -0.284 37.543 38.000 -0.289 0.000 1.040 28 I HN 0.115 nan 8.210 nan 0.000 0.405 29 W N 0.530 121.663 121.300 -0.279 0.000 2.402 29 W HA -0.090 4.570 4.660 -0.000 0.000 0.286 29 W C 2.415 178.546 176.519 -0.646 0.000 1.221 29 W CA 0.605 57.591 57.345 -0.598 0.000 1.257 29 W CB -0.169 28.943 29.460 -0.580 0.000 1.120 29 W HN 0.054 nan 8.180 nan 0.000 0.551 30 I N -0.020 120.497 120.570 -0.089 0.000 2.286 30 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 30 I C 2.639 178.734 176.117 -0.038 0.000 1.104 30 I CA 1.003 62.301 61.300 -0.003 0.000 1.397 30 I CB -0.416 37.593 38.000 0.015 0.000 1.072 30 I HN -0.148 nan 8.210 nan 0.000 0.417 31 R N 1.639 122.079 120.500 -0.101 0.000 2.083 31 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 31 R C 2.112 178.343 176.300 -0.114 0.000 1.137 31 R CA 1.867 57.890 56.100 -0.128 0.000 0.951 31 R CB -1.219 28.998 30.300 -0.139 0.000 0.851 31 R HN 0.275 nan 8.270 nan 0.000 0.434 32 L N -0.158 120.968 121.223 -0.162 0.000 1.989 32 L HA -0.078 4.261 4.340 -0.000 0.000 0.211 32 L C 2.031 178.968 176.870 0.112 0.000 1.071 32 L CA 1.845 56.636 54.840 -0.080 0.000 0.749 32 L CB -0.741 41.163 42.059 -0.258 0.000 0.890 32 L HN 0.146 nan 8.230 nan 0.000 0.431 33 F N 0.225 120.231 119.950 0.094 0.000 2.216 33 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 33 F C 2.403 178.205 175.800 0.004 0.000 1.085 33 F CA 1.071 59.115 58.000 0.074 0.000 1.326 33 F CB -0.980 38.059 39.000 0.064 0.000 1.027 33 F HN 0.149 nan 8.300 nan 0.000 0.497 34 K N -0.428 120.065 120.400 0.154 0.000 2.062 34 K HA -0.053 4.266 4.320 -0.000 0.000 0.205 34 K C 2.250 178.811 176.600 -0.065 0.000 1.051 34 K CA 1.424 57.728 56.287 0.027 0.000 0.941 34 K CB -0.365 32.125 32.500 -0.017 0.000 0.719 34 K HN 0.084 nan 8.250 nan 0.000 0.440 35 S N -0.018 115.604 115.700 -0.130 0.000 2.371 35 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 35 S C 0.590 174.855 174.600 -0.559 0.000 1.029 35 S CA 0.832 58.815 58.200 -0.363 0.000 0.978 35 S CB -0.043 62.904 63.200 -0.420 0.000 0.833 35 S HN 0.326 nan 8.310 nan 0.000 0.466 36 H N -0.239 118.738 119.070 -0.155 0.000 2.448 36 H HA 0.252 4.808 4.556 -0.001 0.000 0.237 36 H C -2.358 172.953 175.328 -0.027 0.000 1.391 36 H CA -1.600 54.318 56.048 -0.217 0.000 1.477 36 H CB 0.934 30.393 29.762 -0.505 0.000 1.520 36 H HN 0.180 nan 8.280 nan 0.000 0.502 37 P HA -0.210 nan 4.420 nan 0.000 0.219 37 P C 1.809 179.173 177.300 0.107 0.000 1.146 37 P CA 1.146 64.302 63.100 0.094 0.000 0.808 37 P CB 0.394 32.116 31.700 0.038 0.000 0.779 38 E N -0.109 120.160 120.200 0.116 0.000 2.204 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 38 E C 1.456 178.154 176.600 0.162 0.000 0.990 38 E CA 2.075 58.566 56.400 0.152 0.000 0.821 38 E CB -1.687 28.142 29.700 0.214 0.000 0.750 38 E HN 0.318 nan 8.360 nan 0.000 0.477 39 T N -0.055 114.552 114.554 0.089 0.000 2.881 39 T HA -0.132 4.217 4.350 -0.000 0.000 0.270 39 T C 1.972 176.939 174.700 0.445 0.000 1.068 39 T CA 1.052 63.243 62.100 0.152 0.000 1.131 39 T CB -0.407 68.589 68.868 0.213 0.000 0.871 39 T HN 0.145 nan 8.240 nan 0.000 0.479 40 L N 1.363 122.735 121.223 0.249 0.000 2.275 40 L HA 0.113 4.453 4.340 -0.000 0.000 0.215 40 L C 2.314 179.261 176.870 0.128 0.000 1.119 40 L CA 1.532 56.331 54.840 -0.069 0.000 0.790 40 L CB -0.718 41.083 42.059 -0.429 0.000 0.919 40 L HN 0.289 nan 8.230 nan 0.000 0.443 41 E N -0.805 119.489 120.200 0.157 0.000 2.338 41 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 41 E C 1.527 178.212 176.600 0.142 0.000 1.007 41 E CA 0.339 56.820 56.400 0.135 0.000 0.849 41 E CB 0.091 29.874 29.700 0.138 0.000 0.774 41 E HN 0.372 nan 8.360 nan 0.000 0.506 42 K N 0.013 120.524 120.400 0.186 0.000 2.432 42 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 42 K C -0.065 176.396 176.600 -0.231 0.000 1.038 42 K CA 0.459 56.744 56.287 -0.002 0.000 0.986 42 K CB 0.091 32.588 32.500 -0.006 0.000 0.782 42 K HN 0.046 nan 8.250 nan 0.000 0.485 43 F N 1.222 121.182 119.950 0.017 0.000 2.308 43 F HA 0.139 4.666 4.527 -0.000 0.000 0.370 43 F C 0.982 176.690 175.800 -0.153 0.000 1.100 43 F CA -0.756 57.186 58.000 -0.097 0.000 1.108 43 F CB 1.250 40.241 39.000 -0.015 0.000 1.293 43 F HN -0.169 nan 8.300 nan 0.000 0.478 44 D N 1.158 121.530 120.400 -0.048 0.000 2.218 44 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 44 D C 2.266 178.490 176.300 -0.127 0.000 0.976 44 D CA 1.079 55.041 54.000 -0.064 0.000 0.853 44 D CB 0.031 40.784 40.800 -0.079 0.000 0.939 44 D HN 0.453 nan 8.370 nan 0.000 0.481 45 R N -0.944 119.373 120.500 -0.305 0.000 2.092 45 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 45 R C 0.998 176.996 176.300 -0.503 0.000 1.119 45 R CA 1.050 56.795 56.100 -0.592 0.000 0.970 45 R CB 0.044 29.653 30.300 -1.151 0.000 0.864 45 R HN 0.144 nan 8.270 nan 0.000 0.440 46 F N -0.902 119.094 119.950 0.076 0.000 2.746 46 F HA 0.294 4.821 4.527 -0.001 0.000 0.313 46 F C 1.547 177.242 175.800 -0.175 0.000 1.095 46 F CA -0.455 57.490 58.000 -0.091 0.000 1.224 46 F CB 0.038 38.839 39.000 -0.332 0.000 1.060 46 F HN -0.206 nan 8.300 nan 0.000 0.584 47 K N 0.585 121.043 120.400 0.098 0.000 2.127 47 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 47 K C 2.090 178.689 176.600 -0.002 0.000 1.050 47 K CA 2.123 58.433 56.287 0.039 0.000 0.929 47 K CB -0.377 32.169 32.500 0.077 0.000 0.715 47 K HN 0.435 nan 8.250 nan 0.000 0.457 48 H N -0.033 119.027 119.070 -0.017 0.000 2.546 48 H HA -0.002 4.554 4.556 -0.000 0.000 0.277 48 H C 0.291 175.613 175.328 -0.010 0.000 1.004 48 H CA 0.268 56.309 56.048 -0.012 0.000 1.231 48 H CB -0.753 29.004 29.762 -0.009 0.000 1.382 48 H HN 0.097 nan 8.280 nan 0.000 0.580 49 L N 2.087 122.924 121.223 -0.644 0.000 2.500 49 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 49 L C 1.243 177.993 176.870 -0.200 0.000 1.149 49 L CA 0.095 54.674 54.840 -0.435 0.000 0.897 49 L CB 0.803 42.631 42.059 -0.385 0.000 1.178 49 L HN 0.124 nan 8.230 nan 0.000 0.473 50 K N 1.000 121.330 120.400 -0.117 0.000 2.202 50 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 50 K C 0.679 177.252 176.600 -0.045 0.000 1.051 50 K CA 0.673 56.923 56.287 -0.061 0.000 0.977 50 K CB 0.389 32.872 32.500 -0.028 0.000 0.792 50 K HN 0.776 nan 8.250 nan 0.000 0.469 51 T N -2.775 111.754 114.554 -0.041 0.000 2.887 51 T HA 0.202 4.552 4.350 -0.000 0.000 0.292 51 T C 0.748 175.437 174.700 -0.018 0.000 1.087 51 T CA -0.916 61.170 62.100 -0.023 0.000 1.009 51 T CB 2.230 71.088 68.868 -0.016 0.000 1.203 51 T HN 0.066 nan 8.240 nan 0.000 0.518 52 E N 0.390 120.587 120.200 -0.006 0.000 2.118 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 52 E C 2.189 178.786 176.600 -0.006 0.000 0.992 52 E CA 1.351 57.752 56.400 0.002 0.000 0.804 52 E CB -0.486 29.214 29.700 -0.000 0.000 0.741 52 E HN 0.762 nan 8.360 nan 0.000 0.458 53 A N 0.917 123.732 122.820 -0.009 0.000 1.933 53 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 53 A C 1.922 179.500 177.584 -0.011 0.000 1.175 53 A CA 1.580 53.612 52.037 -0.009 0.000 0.628 53 A CB -0.420 18.576 19.000 -0.008 0.000 0.814 53 A HN 0.317 nan 8.150 nan 0.000 0.444 54 E N -0.868 119.323 120.200 -0.017 0.000 2.106 54 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 54 E C 2.061 178.642 176.600 -0.032 0.000 0.984 54 E CA 1.167 57.554 56.400 -0.022 0.000 0.806 54 E CB -0.199 29.478 29.700 -0.039 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.332 119.911 119.600 -0.035 0.000 2.132 55 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 55 M C 2.161 178.443 176.300 -0.029 0.000 1.065 55 M CA 1.430 56.710 55.300 -0.034 0.000 1.122 55 M CB -0.077 32.533 32.600 0.017 0.000 1.365 55 M HN -0.112 nan 8.290 nan 0.000 0.411 56 K N 0.269 120.659 120.400 -0.016 0.000 2.103 56 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 56 K C 1.788 178.380 176.600 -0.014 0.000 1.048 56 K CA 1.517 57.794 56.287 -0.016 0.000 0.930 56 K CB -0.174 32.318 32.500 -0.014 0.000 0.716 56 K HN 0.310 nan 8.250 nan 0.000 0.444 57 A N 0.375 123.190 122.820 -0.009 0.000 2.208 57 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 57 A C 0.866 178.456 177.584 0.010 0.000 1.161 57 A CA 0.060 52.098 52.037 0.001 0.000 0.782 57 A CB 0.075 19.079 19.000 0.007 0.000 0.816 57 A HN 0.164 nan 8.150 nan 0.000 0.477 58 S N -0.073 115.628 115.700 0.002 0.000 2.481 58 S HA 0.204 4.673 4.470 -0.000 0.000 0.276 58 S C 0.873 175.483 174.600 0.016 0.000 1.247 58 S CA -0.155 58.059 58.200 0.023 0.000 1.053 58 S CB 0.868 64.073 63.200 0.008 0.000 0.925 58 S HN 0.425 nan 8.310 nan 0.000 0.491 59 E N 3.856 124.083 120.200 0.045 0.000 2.158 59 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 59 E C 1.136 177.774 176.600 0.064 0.000 0.982 59 E CA 1.312 57.738 56.400 0.043 0.000 0.823 59 E CB -0.084 29.644 29.700 0.046 0.000 0.766 59 E HN 0.820 nan 8.360 nan 0.000 0.468 60 D N -0.679 119.790 120.400 0.114 0.000 2.097 60 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 60 D C 1.727 178.119 176.300 0.153 0.000 0.989 60 D CA 0.861 54.982 54.000 0.201 0.000 0.827 60 D CB -0.137 40.873 40.800 0.350 0.000 0.966 60 D HN 0.169 nan 8.370 nan 0.000 0.456 61 L N 1.010 122.183 121.223 -0.083 0.000 2.042 61 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 61 L C 2.012 178.752 176.870 -0.217 0.000 1.076 61 L CA 1.865 56.385 54.840 -0.534 0.000 0.749 61 L CB -0.551 41.131 42.059 -0.627 0.000 0.893 61 L HN -0.072 nan 8.230 nan 0.000 0.432 62 K N -0.422 119.930 120.400 -0.080 0.000 2.097 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 62 K C 1.946 178.559 176.600 0.022 0.000 1.049 62 K CA 1.561 57.837 56.287 -0.018 0.000 0.933 62 K CB -0.082 32.417 32.500 -0.001 0.000 0.717 62 K HN 0.377 nan 8.250 nan 0.000 0.442 63 K N -0.689 119.743 120.400 0.052 0.000 2.057 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 63 K C 2.205 178.866 176.600 0.101 0.000 1.050 63 K CA 1.700 58.037 56.287 0.082 0.000 0.935 63 K CB -0.559 32.006 32.500 0.107 0.000 0.715 63 K HN 0.347 nan 8.250 nan 0.000 0.439 64 H N 1.082 120.165 119.070 0.021 0.000 2.387 64 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 64 H C 2.100 177.450 175.328 0.037 0.000 1.090 64 H CA 1.747 57.807 56.048 0.020 0.000 1.332 64 H CB -0.448 29.294 29.762 -0.033 0.000 1.386 64 H HN 0.303 nan 8.280 nan 0.000 0.516 65 G N -0.367 108.397 108.800 -0.058 0.000 2.408 65 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 65 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 65 G C 1.812 176.778 174.900 0.110 0.000 1.150 65 G CA 0.972 46.166 45.100 0.156 0.000 0.776 65 G HN 0.380 nan 8.290 nan 0.000 0.542 66 V N 0.991 120.941 119.914 0.060 0.000 2.358 66 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 66 V C 3.149 179.276 176.094 0.056 0.000 1.047 66 V CA 2.287 64.623 62.300 0.060 0.000 1.035 66 V CB -0.827 31.027 31.823 0.052 0.000 0.658 66 V HN 0.377 nan 8.190 nan 0.000 0.452 67 T N 0.115 114.686 114.554 0.029 0.000 2.684 67 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 67 T C 1.947 176.670 174.700 0.038 0.000 1.036 67 T CA 1.775 63.896 62.100 0.036 0.000 1.148 67 T CB -0.280 68.617 68.868 0.047 0.000 0.863 67 T HN 0.287 nan 8.240 nan 0.000 0.436 68 V N 1.434 121.344 119.914 -0.007 0.000 2.295 68 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 68 V C 2.503 178.668 176.094 0.119 0.000 1.049 68 V CA 1.502 63.862 62.300 0.099 0.000 1.024 68 V CB -0.634 31.346 31.823 0.263 0.000 0.648 68 V HN 0.439 nan 8.190 nan 0.000 0.447 69 L N -0.388 120.923 121.223 0.147 0.000 2.217 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 69 L C 2.569 179.583 176.870 0.240 0.000 1.107 69 L CA 1.574 56.546 54.840 0.221 0.000 0.783 69 L CB -0.863 41.319 42.059 0.206 0.000 0.919 69 L HN 0.399 nan 8.230 nan 0.000 0.442 70 T N -0.006 114.639 114.554 0.151 0.000 2.777 70 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 70 T C 2.046 176.796 174.700 0.083 0.000 1.040 70 T CA 1.224 63.401 62.100 0.128 0.000 1.141 70 T CB -0.123 68.800 68.868 0.091 0.000 0.868 70 T HN 0.428 nan 8.240 nan 0.000 0.444 71 A N 1.333 124.191 122.820 0.062 0.000 1.877 71 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 71 A C 2.243 179.791 177.584 -0.059 0.000 1.186 71 A CA 1.241 53.293 52.037 0.026 0.000 0.620 71 A CB -0.815 18.219 19.000 0.055 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.151 121.309 121.223 -0.108 0.000 2.017 72 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 72 L C 2.431 179.049 176.870 -0.420 0.000 1.073 72 L CA 2.309 56.958 54.840 -0.318 0.000 0.745 72 L CB -1.114 40.745 42.059 -0.333 0.000 0.894 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 G N -0.893 107.751 108.800 -0.260 0.000 2.469 73 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 73 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 73 G C 1.587 176.370 174.900 -0.195 0.000 1.150 73 G CA 0.924 45.853 45.100 -0.284 0.000 0.763 73 G HN 0.647 nan 8.290 nan 0.000 0.561 74 A N 0.231 123.001 122.820 -0.084 0.000 2.015 74 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 74 A C 2.384 179.919 177.584 -0.081 0.000 1.163 74 A CA 1.109 53.114 52.037 -0.054 0.000 0.646 74 A CB -0.243 18.751 19.000 -0.009 0.000 0.806 74 A HN 0.407 nan 8.150 nan 0.000 0.448 75 I N -0.460 120.036 120.570 -0.124 0.000 2.193 75 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 75 I C 2.289 178.354 176.117 -0.087 0.000 1.084 75 I CA 0.932 62.185 61.300 -0.078 0.000 1.365 75 I CB -0.300 37.607 38.000 -0.154 0.000 1.064 75 I HN 0.270 nan 8.210 nan 0.000 0.410 76 L N 0.518 121.610 121.223 -0.220 0.000 2.081 76 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 76 L C 2.329 179.070 176.870 -0.216 0.000 1.080 76 L CA 1.597 56.331 54.840 -0.177 0.000 0.754 76 L CB -0.636 41.184 42.059 -0.399 0.000 0.893 76 L HN 0.204 nan 8.230 nan 0.000 0.433 77 K N -0.422 119.857 120.400 -0.201 0.000 2.365 77 K HA -0.087 4.233 4.320 -0.000 0.000 0.199 77 K C 1.863 178.335 176.600 -0.213 0.000 1.045 77 K CA 0.428 56.615 56.287 -0.168 0.000 0.962 77 K CB 0.109 32.557 32.500 -0.087 0.000 0.759 77 K HN 0.076 nan 8.250 nan 0.000 0.469 78 K N 0.998 121.277 120.400 -0.203 0.000 2.365 78 K HA -0.033 4.286 4.320 -0.000 0.000 0.199 78 K C 0.122 176.507 176.600 -0.358 0.000 1.045 78 K CA 0.594 56.768 56.287 -0.188 0.000 0.962 78 K CB -0.051 32.413 32.500 -0.060 0.000 0.759 78 K HN 0.076 nan 8.250 nan 0.000 0.469 79 K N -0.346 119.580 120.400 -0.790 0.000 3.148 79 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 79 K C 0.672 176.691 176.600 -0.968 0.000 0.996 79 K CA 0.283 55.499 56.287 -1.785 0.000 0.737 79 K CB -1.836 29.780 32.500 -1.472 0.000 1.308 79 K HN 0.488 nan 8.250 nan 0.000 0.470 80 G N -0.593 107.893 108.800 -0.523 0.000 2.284 80 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 80 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 80 G C -0.055 174.372 174.900 -0.789 0.000 1.009 80 G CA 0.167 45.012 45.100 -0.426 0.000 0.625 80 G HN 0.546 nan 8.290 nan 0.000 0.501 81 H N 1.478 120.295 119.070 -0.423 0.000 2.768 81 H HA 0.421 4.977 4.556 0.000 0.000 0.228 81 H C 1.428 176.632 175.328 -0.207 0.000 1.812 81 H CA 0.548 56.424 56.048 -0.287 0.000 1.273 81 H CB -0.517 29.132 29.762 -0.189 0.000 1.631 81 H HN 0.785 nan 8.280 nan 0.000 0.526 82 H N -0.478 118.620 119.070 0.047 0.000 2.674 82 H HA 0.064 4.620 4.556 -0.001 0.000 0.274 82 H C 0.990 176.346 175.328 0.047 0.000 1.121 82 H CA -0.068 56.003 56.048 0.038 0.000 1.132 82 H CB 0.609 30.393 29.762 0.036 0.000 1.606 82 H HN 0.459 nan 8.280 nan 0.000 0.558 83 E N 2.049 122.393 120.200 0.241 0.000 2.086 83 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 83 E C 1.990 178.670 176.600 0.133 0.000 1.012 83 E CA 1.543 58.058 56.400 0.191 0.000 0.812 83 E CB -0.491 29.272 29.700 0.105 0.000 0.743 83 E HN 0.504 nan 8.360 nan 0.000 0.453 84 A N 1.377 124.259 122.820 0.104 0.000 1.930 84 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 84 A C 2.028 179.662 177.584 0.083 0.000 1.175 84 A CA 1.632 53.716 52.037 0.078 0.000 0.627 84 A CB -0.385 18.650 19.000 0.058 0.000 0.815 84 A HN 0.204 nan 8.150 nan 0.000 0.443 85 E N -0.475 119.783 120.200 0.097 0.000 2.150 85 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 85 E C 1.739 178.390 176.600 0.086 0.000 0.985 85 E CA 0.651 57.103 56.400 0.085 0.000 0.814 85 E CB -0.288 29.462 29.700 0.085 0.000 0.752 85 E HN 0.472 nan 8.360 nan 0.000 0.466 86 L N 0.603 121.881 121.223 0.091 0.000 2.156 86 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 86 L C 1.794 178.705 176.870 0.067 0.000 1.095 86 L CA 1.512 56.388 54.840 0.060 0.000 0.770 86 L CB -0.120 41.955 42.059 0.026 0.000 0.914 86 L HN -0.030 nan 8.230 nan 0.000 0.439 87 K N -0.232 120.213 120.400 0.075 0.000 1.991 87 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 87 K C -0.538 176.111 176.600 0.082 0.000 1.049 87 K CA 2.027 58.357 56.287 0.073 0.000 0.932 87 K CB -1.278 31.261 32.500 0.064 0.000 0.717 87 K HN 0.329 nan 8.250 nan 0.000 0.441 88 P HA -0.144 nan 4.420 nan 0.000 0.221 88 P C 1.327 178.712 177.300 0.142 0.000 1.150 88 P CA 1.008 64.166 63.100 0.096 0.000 0.800 88 P CB 0.157 31.911 31.700 0.090 0.000 0.787 89 L N 0.149 121.460 121.223 0.147 0.000 2.095 89 L HA 0.123 4.462 4.340 -0.000 0.000 0.204 89 L C 2.515 179.523 176.870 0.230 0.000 1.080 89 L CA 1.708 56.660 54.840 0.185 0.000 0.759 89 L CB -1.364 40.755 42.059 0.100 0.000 0.914 89 L HN -0.124 nan 8.230 nan 0.000 0.439 90 A N -0.822 122.102 122.820 0.173 0.000 1.933 90 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 90 A C 2.320 180.042 177.584 0.230 0.000 1.175 90 A CA 1.897 54.089 52.037 0.259 0.000 0.628 90 A CB -0.692 18.419 19.000 0.185 0.000 0.814 90 A HN 0.667 nan 8.150 nan 0.000 0.444 91 Q N 0.261 120.140 119.800 0.131 0.000 2.049 91 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 91 Q C 2.279 178.260 176.000 -0.032 0.000 0.971 91 Q CA 2.247 58.069 55.803 0.033 0.000 0.833 91 Q CB -0.205 28.546 28.738 0.023 0.000 0.896 91 Q HN 0.762 nan 8.270 nan 0.000 0.434 92 S N -0.648 115.071 115.700 0.032 0.000 2.368 92 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 92 S C 1.546 175.980 174.600 -0.277 0.000 1.029 92 S CA 1.296 59.406 58.200 -0.149 0.000 0.988 92 S CB -0.574 62.612 63.200 -0.022 0.000 0.838 92 S HN 0.520 nan 8.310 nan 0.000 0.462 93 H N 1.731 120.816 119.070 0.026 0.000 2.462 93 H HA 0.442 4.997 4.556 -0.001 0.000 0.292 93 H C 2.383 177.580 175.328 -0.219 0.000 1.049 93 H CA 0.938 57.061 56.048 0.125 0.000 1.334 93 H CB -0.518 29.448 29.762 0.340 0.000 1.404 93 H HN 0.581 nan 8.280 nan 0.000 0.544 94 A N -0.394 122.222 122.820 -0.340 0.000 1.874 94 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 94 A C 2.165 179.210 177.584 -0.898 0.000 1.189 94 A CA 1.828 53.225 52.037 -1.067 0.000 0.615 94 A CB -0.394 18.070 19.000 -0.894 0.000 0.830 94 A HN 0.397 nan 8.150 nan 0.000 0.443 95 T N -1.381 112.871 114.554 -0.503 0.000 3.033 95 T HA 0.083 4.433 4.350 -0.000 0.000 0.248 95 T C 1.939 176.431 174.700 -0.347 0.000 1.040 95 T CA 1.147 63.022 62.100 -0.375 0.000 1.133 95 T CB 0.130 68.856 68.868 -0.236 0.000 0.895 95 T HN 0.455 nan 8.240 nan 0.000 0.465 96 K N 0.128 120.274 120.400 -0.423 0.000 2.063 96 K HA -0.008 4.311 4.320 -0.000 0.000 0.204 96 K C 2.123 178.479 176.600 -0.407 0.000 1.039 96 K CA 0.653 56.671 56.287 -0.447 0.000 0.957 96 K CB 0.083 32.213 32.500 -0.616 0.000 0.764 96 K HN 0.274 nan 8.250 nan 0.000 0.447 97 H N 0.558 119.465 119.070 -0.272 0.000 2.482 97 H HA 0.131 4.687 4.556 -0.001 0.000 0.286 97 H C 0.005 175.185 175.328 -0.246 0.000 1.017 97 H CA 0.647 56.526 56.048 -0.281 0.000 1.322 97 H CB 0.237 29.767 29.762 -0.386 0.000 1.426 97 H HN 0.048 nan 8.280 nan 0.000 0.546 98 K N 0.548 120.798 120.400 -0.250 0.000 3.898 98 K HA -0.099 4.221 4.320 -0.000 0.000 0.282 98 K C -1.262 175.288 176.600 -0.083 0.000 1.014 98 K CA 0.136 56.234 56.287 -0.315 0.000 0.848 98 K CB -1.370 31.023 32.500 -0.179 0.000 1.469 98 K HN 0.180 nan 8.250 nan 0.000 0.446 99 I N 2.242 122.812 120.570 -0.000 0.000 2.328 99 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 99 I C -1.782 174.514 176.117 0.298 0.000 1.012 99 I CA -2.707 58.702 61.300 0.180 0.000 1.195 99 I CB 0.713 38.941 38.000 0.380 0.000 1.350 99 I HN 0.074 nan 8.210 nan 0.000 0.464 100 P HA 0.146 nan 4.420 nan 0.000 0.271 100 P C 1.190 178.527 177.300 0.063 0.000 1.218 100 P CA -0.341 62.777 63.100 0.030 0.000 0.780 100 P CB 1.506 33.036 31.700 -0.282 0.000 0.901 101 I N 1.377 121.994 120.570 0.078 0.000 2.315 101 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 101 I C 2.223 178.277 176.117 -0.104 0.000 1.125 101 I CA 1.742 63.018 61.300 -0.041 0.000 1.392 101 I CB -1.286 36.656 38.000 -0.095 0.000 1.065 101 I HN 0.458 nan 8.210 nan 0.000 0.424 102 K N 1.174 121.479 120.400 -0.159 0.000 2.044 102 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 102 K C 2.094 178.390 176.600 -0.506 0.000 1.049 102 K CA 1.766 57.859 56.287 -0.323 0.000 0.927 102 K CB -0.485 31.855 32.500 -0.266 0.000 0.713 102 K HN 0.161 nan 8.250 nan 0.000 0.443 103 Y N 0.620 120.662 120.300 -0.429 0.000 2.352 103 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 103 Y C 1.914 177.770 175.900 -0.073 0.000 1.136 103 Y CA 0.665 58.619 58.100 -0.244 0.000 1.227 103 Y CB -0.437 38.080 38.460 0.096 0.000 0.991 103 Y HN 0.022 nan 8.280 nan 0.000 0.545 104 L N -0.702 120.588 121.223 0.112 0.000 2.217 104 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 104 L C 2.101 178.997 176.870 0.043 0.000 1.107 104 L CA 0.995 55.898 54.840 0.104 0.000 0.783 104 L CB -0.421 41.665 42.059 0.045 0.000 0.919 104 L HN 0.160 nan 8.230 nan 0.000 0.442 105 E N -0.029 120.135 120.200 -0.059 0.000 2.072 105 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 105 E C 2.164 178.803 176.600 0.065 0.000 0.985 105 E CA 1.096 57.476 56.400 -0.034 0.000 0.801 105 E CB -0.041 29.597 29.700 -0.103 0.000 0.750 105 E HN 0.287 nan 8.360 nan 0.000 0.452 106 F N 0.758 120.673 119.950 -0.058 0.000 2.126 106 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 106 F C 2.307 178.048 175.800 -0.099 0.000 1.096 106 F CA 0.659 58.536 58.000 -0.206 0.000 1.255 106 F CB -0.782 37.934 39.000 -0.473 0.000 0.997 106 F HN 0.043 nan 8.300 nan 0.000 0.479 107 I N -1.020 119.616 120.570 0.111 0.000 2.546 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.255 107 I C 2.258 178.369 176.117 -0.011 0.000 1.163 107 I CA 0.789 62.070 61.300 -0.032 0.000 1.457 107 I CB -0.207 37.714 38.000 -0.132 0.000 1.092 107 I HN -0.021 nan 8.210 nan 0.000 0.434 108 S N 0.464 116.196 115.700 0.054 0.000 2.370 108 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 108 S C 1.860 176.511 174.600 0.084 0.000 1.033 108 S CA 1.774 60.014 58.200 0.068 0.000 1.011 108 S CB -0.304 62.949 63.200 0.089 0.000 0.852 108 S HN 0.558 nan 8.310 nan 0.000 0.457 109 E N 1.047 121.312 120.200 0.109 0.000 2.077 109 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 109 E C 2.138 178.807 176.600 0.116 0.000 0.989 109 E CA 1.052 57.530 56.400 0.131 0.000 0.800 109 E CB -0.233 29.573 29.700 0.177 0.000 0.746 109 E HN 0.479 nan 8.360 nan 0.000 0.452 110 A N 0.873 123.730 122.820 0.062 0.000 1.930 110 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 110 A C 2.125 179.722 177.584 0.022 0.000 1.175 110 A CA 1.070 53.112 52.037 0.010 0.000 0.627 110 A CB -0.487 18.451 19.000 -0.104 0.000 0.815 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 I N -0.465 120.107 120.570 0.004 0.000 2.202 111 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 111 I C 2.255 178.400 176.117 0.046 0.000 1.091 111 I CA 1.199 62.511 61.300 0.019 0.000 1.368 111 I CB -0.248 37.772 38.000 0.034 0.000 1.058 111 I HN 0.281 nan 8.210 nan 0.000 0.410 112 I N 0.003 120.637 120.570 0.107 0.000 2.286 112 I HA -0.343 3.826 4.170 -0.000 0.000 0.248 112 I C 2.625 178.830 176.117 0.147 0.000 1.115 112 I CA 1.541 62.946 61.300 0.175 0.000 1.392 112 I CB -0.472 37.674 38.000 0.244 0.000 1.065 112 I HN 0.314 nan 8.210 nan 0.000 0.418 113 H N 0.392 119.499 119.070 0.062 0.000 2.321 113 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 113 H C 2.153 177.510 175.328 0.049 0.000 1.087 113 H CA 1.970 58.056 56.048 0.064 0.000 1.319 113 H CB 0.011 29.789 29.762 0.027 0.000 1.379 113 H HN 0.030 nan 8.280 nan 0.000 0.501 114 V N 0.770 120.732 119.914 0.080 0.000 2.427 114 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 114 V C 2.555 178.598 176.094 -0.086 0.000 1.051 114 V CA 1.635 63.938 62.300 0.005 0.000 1.048 114 V CB -0.493 31.346 31.823 0.027 0.000 0.666 114 V HN 0.435 nan 8.190 nan 0.000 0.456 115 L N -0.573 120.552 121.223 -0.162 0.000 2.093 115 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 115 L C 2.561 179.234 176.870 -0.329 0.000 1.085 115 L CA 1.897 56.536 54.840 -0.336 0.000 0.755 115 L CB -0.871 40.611 42.059 -0.962 0.000 0.904 115 L HN 0.436 nan 8.230 nan 0.000 0.435 116 H N 0.175 119.068 119.070 -0.296 0.000 2.353 116 H HA -0.125 4.431 4.556 0.001 0.000 0.300 116 H C 2.392 177.668 175.328 -0.087 0.000 1.090 116 H CA 1.901 57.958 56.048 0.015 0.000 1.327 116 H CB 0.188 30.013 29.762 0.105 0.000 1.383 116 H HN 0.147 nan 8.280 nan 0.000 0.508 117 S N 0.043 115.640 115.700 -0.172 0.000 2.368 117 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 117 S C 2.081 176.527 174.600 -0.257 0.000 1.029 117 S CA 1.097 59.156 58.200 -0.236 0.000 0.988 117 S CB -0.020 63.054 63.200 -0.210 0.000 0.838 117 S HN 0.435 nan 8.310 nan 0.000 0.462 118 R N 0.144 120.458 120.500 -0.311 0.000 2.127 118 R HA 0.097 4.437 4.340 -0.000 0.000 0.217 118 R C 0.284 176.194 176.300 -0.650 0.000 1.074 118 R CA 0.814 56.598 56.100 -0.526 0.000 0.991 118 R CB 0.025 29.890 30.300 -0.725 0.000 0.895 118 R HN 0.460 nan 8.270 nan 0.000 0.450 119 H N -0.138 118.876 119.070 -0.094 0.000 2.551 119 H HA 0.192 4.748 4.556 -0.001 0.000 0.238 119 H C -1.875 173.464 175.328 0.017 0.000 1.345 119 H CA -1.689 54.334 56.048 -0.041 0.000 1.105 119 H CB 0.982 30.715 29.762 -0.049 0.000 1.805 119 H HN 0.103 nan 8.280 nan 0.000 0.553 120 P HA -0.140 nan 4.420 nan 0.000 0.216 120 P C 1.845 179.198 177.300 0.088 0.000 1.150 120 P CA 1.310 64.413 63.100 0.005 0.000 0.837 120 P CB -0.018 31.619 31.700 -0.106 0.000 0.786 121 G N -0.334 108.519 108.800 0.089 0.000 2.448 121 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 121 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 121 G C 1.408 176.396 174.900 0.147 0.000 1.127 121 G CA 0.503 45.661 45.100 0.098 0.000 0.766 121 G HN 0.267 nan 8.290 nan 0.000 0.552 122 N N -0.946 117.881 118.700 0.213 0.000 2.204 122 N HA 0.169 4.909 4.740 -0.000 0.000 0.219 122 N C -0.798 174.927 175.510 0.358 0.000 1.151 122 N CA -0.276 52.935 53.050 0.268 0.000 0.867 122 N CB 0.753 39.378 38.487 0.231 0.000 1.043 122 N HN 0.216 nan 8.380 nan 0.000 0.516 123 F N 0.830 120.846 119.950 0.109 0.000 2.576 123 F HA 0.440 4.967 4.527 -0.001 0.000 0.365 123 F C 0.909 176.780 175.800 0.117 0.000 1.506 123 F CA -0.932 57.139 58.000 0.118 0.000 1.113 123 F CB 0.103 39.191 39.000 0.146 0.000 1.293 123 F HN -0.171 nan 8.300 nan 0.000 0.540 124 G N 0.495 109.319 108.800 0.039 0.000 2.631 124 G HA2 0.328 4.288 3.960 -0.000 0.000 0.271 124 G HA3 0.328 4.288 3.960 -0.000 0.000 0.271 124 G C 1.126 175.941 174.900 -0.141 0.000 1.302 124 G CA 0.038 45.128 45.100 -0.016 0.000 1.002 124 G HN 0.527 nan 8.290 nan 0.000 0.519 125 A N -0.490 122.275 122.820 -0.092 0.000 1.892 125 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 125 A C 2.062 179.549 177.584 -0.161 0.000 1.188 125 A CA 2.368 54.332 52.037 -0.122 0.000 0.631 125 A CB -0.612 18.347 19.000 -0.067 0.000 0.822 125 A HN 0.559 nan 8.150 nan 0.000 0.447 126 D N -0.039 120.289 120.400 -0.121 0.000 2.097 126 D HA -0.073 4.566 4.640 -0.000 0.000 0.195 126 D C 2.239 178.445 176.300 -0.157 0.000 0.989 126 D CA 1.657 55.588 54.000 -0.116 0.000 0.827 126 D CB -0.547 40.208 40.800 -0.076 0.000 0.966 126 D HN 0.438 nan 8.370 nan 0.000 0.456 127 A N 0.677 123.388 122.820 -0.181 0.000 1.933 127 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 127 A C 2.134 179.464 177.584 -0.424 0.000 1.175 127 A CA 1.722 53.645 52.037 -0.190 0.000 0.628 127 A CB -0.632 18.328 19.000 -0.065 0.000 0.814 127 A HN 0.258 nan 8.150 nan 0.000 0.444 128 Q N -0.652 118.705 119.800 -0.739 0.000 2.079 128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 128 Q C 2.062 177.883 176.000 -0.298 0.000 0.974 128 Q CA 1.387 56.690 55.803 -0.832 0.000 0.840 128 Q CB -0.497 27.780 28.738 -0.767 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.430 129 G N 0.373 109.037 108.800 -0.226 0.000 2.440 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 129 G C 1.417 176.239 174.900 -0.130 0.000 1.154 129 G CA 0.925 45.941 45.100 -0.140 0.000 0.767 129 G HN 0.492 nan 8.290 nan 0.000 0.552 130 A N 0.040 122.775 122.820 -0.142 0.000 1.897 130 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 130 A C 2.293 179.803 177.584 -0.124 0.000 1.181 130 A CA 2.079 54.025 52.037 -0.152 0.000 0.620 130 A CB -0.327 18.592 19.000 -0.134 0.000 0.821 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 M N 0.725 120.308 119.600 -0.028 0.000 2.117 131 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 131 M C 1.695 178.016 176.300 0.034 0.000 1.065 131 M CA 2.196 57.542 55.300 0.076 0.000 1.114 131 M CB -0.845 31.955 32.600 0.333 0.000 1.361 131 M HN 0.508 nan 8.290 nan 0.000 0.408 132 N N -0.045 118.665 118.700 0.017 0.000 2.104 132 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 132 N C 1.709 177.204 175.510 -0.026 0.000 1.024 132 N CA 1.834 54.891 53.050 0.011 0.000 0.853 132 N CB -0.193 38.291 38.487 -0.004 0.000 1.008 132 N HN 0.458 nan 8.380 nan 0.000 0.424 133 K N -0.473 119.880 120.400 -0.078 0.000 2.063 133 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 133 K C 1.883 178.407 176.600 -0.127 0.000 1.048 133 K CA 1.310 57.529 56.287 -0.115 0.000 0.928 133 K CB -0.283 32.109 32.500 -0.181 0.000 0.713 133 K HN 0.303 nan 8.250 nan 0.000 0.442 134 A N 0.698 123.413 122.820 -0.175 0.000 1.930 134 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 134 A C 2.019 179.624 177.584 0.034 0.000 1.175 134 A CA 1.220 53.170 52.037 -0.145 0.000 0.627 134 A CB -0.454 18.441 19.000 -0.175 0.000 0.815 134 A HN 0.265 nan 8.150 nan 0.000 0.443 135 L N -1.025 120.219 121.223 0.035 0.000 2.131 135 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 135 L C 2.517 179.470 176.870 0.139 0.000 1.087 135 L CA 1.016 55.921 54.840 0.108 0.000 0.767 135 L CB -0.513 41.593 42.059 0.078 0.000 0.917 135 L HN 0.445 nan 8.230 nan 0.000 0.441 136 E N 0.242 120.479 120.200 0.060 0.000 2.058 136 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 136 E C 2.098 178.718 176.600 0.034 0.000 0.997 136 E CA 1.253 57.670 56.400 0.029 0.000 0.801 136 E CB -0.195 29.505 29.700 -0.001 0.000 0.746 136 E HN 0.226 nan 8.360 nan 0.000 0.450 137 L N 0.916 122.175 121.223 0.060 0.000 1.990 137 L HA -0.216 4.123 4.340 -0.000 0.000 0.213 137 L C 2.185 179.136 176.870 0.134 0.000 1.072 137 L CA 1.709 56.611 54.840 0.104 0.000 0.755 137 L CB -0.741 41.415 42.059 0.162 0.000 0.889 137 L HN 0.107 nan 8.230 nan 0.000 0.432 138 F N 0.505 120.451 119.950 -0.007 0.000 2.091 138 F HA -0.268 4.259 4.527 0.001 0.000 0.299 138 F C 2.596 178.313 175.800 -0.138 0.000 1.103 138 F CA 2.061 59.989 58.000 -0.120 0.000 1.228 138 F CB -0.425 38.501 39.000 -0.124 0.000 0.984 138 F HN 0.058 nan 8.300 nan 0.000 0.477 139 R N 0.207 120.537 120.500 -0.284 0.000 2.075 139 R HA -0.162 4.177 4.340 -0.000 0.000 0.232 139 R C 2.417 178.526 176.300 -0.319 0.000 1.126 139 R CA 1.587 57.447 56.100 -0.399 0.000 0.963 139 R CB -0.439 29.761 30.300 -0.167 0.000 0.858 139 R HN 0.329 nan 8.270 nan 0.000 0.435 140 K N 0.797 121.092 120.400 -0.175 0.000 2.057 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 140 K C 1.199 177.715 176.600 -0.140 0.000 1.049 140 K CA 1.991 58.203 56.287 -0.126 0.000 0.931 140 K CB 0.047 32.513 32.500 -0.056 0.000 0.714 140 K HN -0.008 nan 8.250 nan 0.000 0.440 141 D N 0.744 121.063 120.400 -0.135 0.000 2.149 141 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 141 D C 1.915 178.095 176.300 -0.200 0.000 0.972 141 D CA 0.722 54.664 54.000 -0.096 0.000 0.835 141 D CB 0.023 40.842 40.800 0.032 0.000 0.966 141 D HN 0.211 nan 8.370 nan 0.000 0.476 142 I N 0.999 121.326 120.570 -0.405 0.000 2.252 142 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 142 I C 2.302 178.120 176.117 -0.500 0.000 1.102 142 I CA 0.681 61.671 61.300 -0.517 0.000 1.385 142 I CB -0.685 36.801 38.000 -0.857 0.000 1.064 142 I HN -0.098 nan 8.210 nan 0.000 0.414 143 A N 0.835 123.397 122.820 -0.430 0.000 1.933 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 143 A C 2.556 180.086 177.584 -0.090 0.000 1.175 143 A CA 1.844 53.709 52.037 -0.287 0.000 0.628 143 A CB -0.658 18.224 19.000 -0.197 0.000 0.814 143 A HN 0.429 nan 8.150 nan 0.000 0.444 144 A N -0.516 122.255 122.820 -0.083 0.000 1.933 144 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 144 A C 2.023 179.624 177.584 0.027 0.000 1.175 144 A CA 2.055 54.082 52.037 -0.018 0.000 0.628 144 A CB -0.301 18.687 19.000 -0.020 0.000 0.814 144 A HN 0.349 nan 8.150 nan 0.000 0.444 145 K N -0.954 119.458 120.400 0.022 0.000 2.103 145 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 145 K C 1.678 178.401 176.600 0.205 0.000 1.052 145 K CA 0.927 57.265 56.287 0.085 0.000 0.945 145 K CB -0.745 31.793 32.500 0.063 0.000 0.722 145 K HN 0.523 nan 8.250 nan 0.000 0.443 146 Y N 1.605 121.920 120.300 0.025 0.000 2.114 146 Y HA -0.214 4.335 4.550 -0.002 0.000 0.282 146 Y C 2.234 178.177 175.900 0.072 0.000 1.165 146 Y CA 1.070 59.224 58.100 0.090 0.000 1.148 146 Y CB -0.497 38.038 38.460 0.125 0.000 0.972 146 Y HN 0.080 nan 8.280 nan 0.000 0.504 147 K N 0.427 120.946 120.400 0.198 0.000 2.026 147 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 147 K C 1.884 178.527 176.600 0.071 0.000 1.048 147 K CA 1.844 58.190 56.287 0.097 0.000 0.929 147 K CB -0.132 32.401 32.500 0.055 0.000 0.713 147 K HN 0.398 nan 8.250 nan 0.000 0.439 148 E N 0.371 120.613 120.200 0.070 0.000 2.160 148 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 148 E C 1.802 178.432 176.600 0.050 0.000 0.991 148 E CA 1.029 57.460 56.400 0.051 0.000 0.810 148 E CB -0.012 29.718 29.700 0.049 0.000 0.742 148 E HN 0.313 nan 8.360 nan 0.000 0.466 149 L N -0.743 120.520 121.223 0.068 0.000 2.558 149 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 149 L C 1.268 178.158 176.870 0.033 0.000 1.128 149 L CA 0.339 55.205 54.840 0.043 0.000 0.868 149 L CB 0.222 42.304 42.059 0.039 0.000 1.006 149 L HN 0.282 nan 8.230 nan 0.000 0.454 150 G N -0.779 108.053 108.800 0.052 0.000 2.130 150 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.216 150 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.216 150 G C 0.258 175.203 174.900 0.075 0.000 0.999 150 G CA 0.334 45.460 45.100 0.043 0.000 0.686 150 G HN 0.342 nan 8.290 nan 0.000 0.515 151 Y N 0.126 120.373 120.300 -0.089 0.000 2.609 151 Y HA 0.425 4.977 4.550 0.003 0.000 0.281 151 Y C 1.221 177.073 175.900 -0.080 0.000 1.132 151 Y CA 1.170 59.180 58.100 -0.149 0.000 1.264 151 Y CB 0.182 38.438 38.460 -0.341 0.000 1.325 151 Y HN 0.415 nan 8.280 nan 0.000 0.514 152 Q N 2.177 121.969 119.800 -0.015 0.000 3.110 152 Q HA 0.179 4.518 4.340 -0.000 0.000 0.082 152 Q C -0.255 175.584 176.000 -0.268 0.000 1.639 152 Q CA 1.496 57.285 55.803 -0.023 0.000 0.318 152 Q CB -1.052 27.680 28.738 -0.009 0.000 0.639 152 Q HN 0.985 nan 8.270 nan 0.000 0.340 153 G N 0.000 108.696 108.800 -0.173 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.970 45.100 -0.217 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925