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 1jdo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF 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 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 V N 2.012 121.916 119.914 -0.017 0.000 2.623 1 V HA 0.536 4.655 4.120 -0.001 0.000 0.304 1 V C -0.858 175.209 176.094 -0.044 0.000 1.054 1 V CA -0.597 61.702 62.300 -0.001 0.000 0.882 1 V CB 1.968 33.797 31.823 0.011 0.000 1.002 1 V HN 0.747 nan 8.190 nan 0.000 0.424 2 L N 3.747 124.926 121.223 -0.074 0.000 2.350 2 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 2 L C 0.963 177.776 176.870 -0.096 0.000 1.099 2 L CA 0.677 55.351 54.840 -0.277 0.000 0.808 2 L CB 1.701 43.187 42.059 -0.954 0.000 1.149 2 L HN 0.910 nan 8.230 nan 0.000 0.442 3 S N 0.790 116.429 115.700 -0.103 0.000 2.600 3 S HA 0.101 4.570 4.470 -0.001 0.000 0.265 3 S C 1.032 175.689 174.600 0.097 0.000 1.325 3 S CA -0.211 57.996 58.200 0.011 0.000 1.002 3 S CB 0.858 64.049 63.200 -0.015 0.000 0.921 3 S HN 0.656 nan 8.310 nan 0.000 0.554 4 E N 1.981 122.284 120.200 0.171 0.000 2.118 4 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 4 E C 1.987 178.684 176.600 0.160 0.000 0.992 4 E CA 1.995 58.531 56.400 0.227 0.000 0.804 4 E CB -1.139 28.645 29.700 0.141 0.000 0.741 4 E HN 0.861 nan 8.360 nan 0.000 0.458 5 G N 0.039 108.883 108.800 0.073 0.000 2.408 5 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 5 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 5 G C 1.401 176.309 174.900 0.013 0.000 1.150 5 G CA 0.782 45.905 45.100 0.038 0.000 0.776 5 G HN 0.363 nan 8.290 nan 0.000 0.542 6 E N -0.292 119.878 120.200 -0.051 0.000 2.047 6 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 6 E C 2.202 178.723 176.600 -0.131 0.000 0.987 6 E CA 0.821 57.132 56.400 -0.148 0.000 0.799 6 E CB -0.224 29.306 29.700 -0.282 0.000 0.752 6 E HN 0.703 nan 8.360 nan 0.000 0.449 7 W N 1.598 122.906 121.300 0.013 0.000 2.342 7 W HA -0.183 4.476 4.660 -0.001 0.000 0.297 7 W C 2.450 178.991 176.519 0.037 0.000 1.213 7 W CA 0.730 58.086 57.345 0.019 0.000 1.251 7 W CB -0.060 29.408 29.460 0.013 0.000 1.136 7 W HN 0.129 nan 8.180 nan 0.000 0.526 8 Q N 0.094 120.045 119.800 0.250 0.000 2.124 8 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 8 Q C 2.184 178.286 176.000 0.170 0.000 0.977 8 Q CA 1.353 57.264 55.803 0.181 0.000 0.850 8 Q CB -0.522 28.282 28.738 0.109 0.000 0.901 8 Q HN 0.419 nan 8.270 nan 0.000 0.429 9 L N -0.325 120.971 121.223 0.122 0.000 2.046 9 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 9 L C 2.344 179.333 176.870 0.198 0.000 1.077 9 L CA 0.737 55.654 54.840 0.127 0.000 0.747 9 L CB -0.457 41.630 42.059 0.048 0.000 0.896 9 L HN 0.088 nan 8.230 nan 0.000 0.432 10 V N 0.188 120.209 119.914 0.178 0.000 2.261 10 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 10 V C 2.285 178.540 176.094 0.268 0.000 1.047 10 V CA 1.769 64.199 62.300 0.216 0.000 1.015 10 V CB -0.353 31.582 31.823 0.187 0.000 0.642 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N -0.867 120.519 121.223 0.271 0.000 2.313 11 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 11 L C 2.465 179.478 176.870 0.239 0.000 1.119 11 L CA 1.145 56.136 54.840 0.252 0.000 0.809 11 L CB -0.686 41.492 42.059 0.197 0.000 0.933 11 L HN 0.454 nan 8.230 nan 0.000 0.449 12 H N -0.396 118.756 119.070 0.137 0.000 2.357 12 H HA -0.156 4.399 4.556 -0.001 0.000 0.301 12 H C 2.122 177.487 175.328 0.062 0.000 1.082 12 H CA 1.918 58.019 56.048 0.089 0.000 1.342 12 H CB 0.071 29.879 29.762 0.077 0.000 1.389 12 H HN 0.047 nan 8.280 nan 0.000 0.511 13 V N 0.305 120.265 119.914 0.076 0.000 2.719 13 V HA -0.127 3.992 4.120 -0.001 0.000 0.252 13 V C 2.035 178.036 176.094 -0.155 0.000 1.065 13 V CA 1.442 63.686 62.300 -0.094 0.000 1.086 13 V CB -0.571 31.316 31.823 0.106 0.000 0.700 13 V HN 0.702 nan 8.190 nan 0.000 0.467 14 W N 0.506 121.717 121.300 -0.148 0.000 2.374 14 W HA -0.158 4.502 4.660 -0.001 0.000 0.288 14 W C 2.226 178.620 176.519 -0.208 0.000 1.218 14 W CA 1.466 58.708 57.345 -0.172 0.000 1.245 14 W CB -0.197 29.220 29.460 -0.072 0.000 1.126 14 W HN 0.422 nan 8.180 nan 0.000 0.545 15 A N 0.892 123.662 122.820 -0.084 0.000 1.972 15 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 15 A C 1.979 179.388 177.584 -0.291 0.000 1.169 15 A CA 1.614 53.558 52.037 -0.155 0.000 0.635 15 A CB -0.546 18.394 19.000 -0.099 0.000 0.810 15 A HN 0.090 nan 8.150 nan 0.000 0.446 16 K N -0.239 119.919 120.400 -0.402 0.000 2.025 16 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 16 K C 1.982 178.282 176.600 -0.501 0.000 1.049 16 K CA 1.224 57.260 56.287 -0.420 0.000 0.933 16 K CB -1.213 30.926 32.500 -0.601 0.000 0.714 16 K HN 0.326 nan 8.250 nan 0.000 0.438 17 V N 2.303 121.718 119.914 -0.832 0.000 2.324 17 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 17 V C 2.054 177.624 176.094 -0.873 0.000 1.060 17 V CA 1.859 63.416 62.300 -1.239 0.000 1.042 17 V CB -0.508 30.381 31.823 -1.558 0.000 0.650 17 V HN 0.405 nan 8.190 nan 0.000 0.450 18 E N -0.135 119.647 120.200 -0.696 0.000 2.409 18 E HA -0.096 4.254 4.350 -0.001 0.000 0.198 18 E C 2.121 178.587 176.600 -0.223 0.000 1.024 18 E CA 0.805 56.961 56.400 -0.406 0.000 0.861 18 E CB -0.217 29.320 29.700 -0.273 0.000 0.788 18 E HN 0.641 nan 8.360 nan 0.000 0.521 19 A N 1.334 124.035 122.820 -0.198 0.000 2.119 19 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 19 A C 0.910 178.470 177.584 -0.040 0.000 1.153 19 A CA 0.973 52.957 52.037 -0.088 0.000 0.692 19 A CB 0.270 19.239 19.000 -0.051 0.000 0.799 19 A HN 0.104 nan 8.150 nan 0.000 0.458 20 D N -1.434 118.951 120.400 -0.026 0.000 2.823 20 D HA 0.285 4.924 4.640 -0.001 0.000 0.255 20 D C 0.623 176.975 176.300 0.087 0.000 1.257 20 D CA -0.249 53.783 54.000 0.053 0.000 0.803 20 D CB 0.239 41.100 40.800 0.103 0.000 1.384 20 D HN -0.135 nan 8.370 nan 0.000 0.541 21 V N 1.531 121.430 119.914 -0.025 0.000 2.343 21 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 21 V C 2.580 178.687 176.094 0.023 0.000 1.051 21 V CA 2.225 64.496 62.300 -0.048 0.000 1.036 21 V CB -0.665 31.124 31.823 -0.056 0.000 0.654 21 V HN 0.567 nan 8.190 nan 0.000 0.451 22 A N 0.528 123.360 122.820 0.020 0.000 1.902 22 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 22 A C 2.421 180.014 177.584 0.014 0.000 1.181 22 A CA 1.939 53.987 52.037 0.017 0.000 0.623 22 A CB -1.203 17.801 19.000 0.006 0.000 0.818 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.335 107.469 108.800 0.007 0.000 2.418 23 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 23 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 23 G C 1.394 176.238 174.900 -0.092 0.000 1.158 23 G CA 1.283 46.350 45.100 -0.055 0.000 0.771 23 G HN 0.682 nan 8.290 nan 0.000 0.545 24 H N 0.150 119.177 119.070 -0.072 0.000 2.357 24 H HA 0.055 4.610 4.556 -0.001 0.000 0.301 24 H C 2.830 178.131 175.328 -0.044 0.000 1.082 24 H CA 1.295 57.295 56.048 -0.081 0.000 1.342 24 H CB -0.342 29.334 29.762 -0.144 0.000 1.389 24 H HN 0.344 nan 8.280 nan 0.000 0.511 25 G N 0.251 109.115 108.800 0.106 0.000 2.446 25 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 25 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 25 G C 1.461 176.446 174.900 0.142 0.000 1.168 25 G CA 0.881 46.063 45.100 0.137 0.000 0.771 25 G HN 0.413 nan 8.290 nan 0.000 0.551 26 Q N 0.064 119.893 119.800 0.048 0.000 2.030 26 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 26 Q C 2.324 178.319 176.000 -0.009 0.000 0.986 26 Q CA 1.470 57.279 55.803 0.010 0.000 0.843 26 Q CB -0.173 28.548 28.738 -0.028 0.000 0.904 26 Q HN 0.342 nan 8.270 nan 0.000 0.420 27 D N 0.532 120.907 120.400 -0.042 0.000 2.149 27 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 27 D C 1.808 178.070 176.300 -0.064 0.000 0.990 27 D CA 0.968 54.932 54.000 -0.060 0.000 0.839 27 D CB -0.141 40.602 40.800 -0.096 0.000 0.948 27 D HN 0.240 nan 8.370 nan 0.000 0.460 28 I N -0.344 120.186 120.570 -0.067 0.000 2.252 28 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 28 I C 1.964 177.876 176.117 -0.342 0.000 1.102 28 I CA 0.729 61.929 61.300 -0.166 0.000 1.385 28 I CB -0.089 37.812 38.000 -0.165 0.000 1.064 28 I HN -0.112 nan 8.210 nan 0.000 0.414 29 F N 0.482 120.267 119.950 -0.276 0.000 2.259 29 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 29 F C 2.272 177.684 175.800 -0.647 0.000 1.088 29 F CA 1.265 58.908 58.000 -0.595 0.000 1.358 29 F CB -0.324 38.307 39.000 -0.615 0.000 1.040 29 F HN -0.059 nan 8.300 nan 0.000 0.505 30 I N -0.498 119.981 120.570 -0.152 0.000 2.226 30 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 30 I C 2.583 178.651 176.117 -0.082 0.000 1.100 30 I CA 1.063 62.328 61.300 -0.059 0.000 1.374 30 I CB -0.300 37.686 38.000 -0.024 0.000 1.057 30 I HN -0.012 nan 8.210 nan 0.000 0.413 31 R N 1.433 121.857 120.500 -0.127 0.000 2.073 31 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 31 R C 2.165 178.380 176.300 -0.143 0.000 1.134 31 R CA 1.673 57.687 56.100 -0.144 0.000 0.952 31 R CB -0.885 29.328 30.300 -0.145 0.000 0.850 31 R HN 0.261 nan 8.270 nan 0.000 0.433 32 L N -0.307 120.796 121.223 -0.200 0.000 2.012 32 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 32 L C 1.847 178.743 176.870 0.044 0.000 1.073 32 L CA 1.847 56.613 54.840 -0.125 0.000 0.748 32 L CB -0.672 41.197 42.059 -0.317 0.000 0.891 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 F N 0.128 120.080 119.950 0.003 0.000 2.234 33 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 33 F C 2.405 178.178 175.800 -0.045 0.000 1.087 33 F CA 0.953 58.955 58.000 0.003 0.000 1.340 33 F CB -0.893 38.104 39.000 -0.005 0.000 1.031 33 F HN 0.138 nan 8.300 nan 0.000 0.500 34 K N -0.535 119.925 120.400 0.100 0.000 2.167 34 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 34 K C 2.079 178.615 176.600 -0.106 0.000 1.052 34 K CA 1.213 57.495 56.287 -0.008 0.000 0.956 34 K CB -0.171 32.306 32.500 -0.038 0.000 0.735 34 K HN 0.106 nan 8.250 nan 0.000 0.451 35 S N -0.156 115.433 115.700 -0.185 0.000 2.425 35 S HA -0.004 4.465 4.470 -0.001 0.000 0.225 35 S C 0.443 174.625 174.600 -0.697 0.000 1.024 35 S CA 0.534 58.473 58.200 -0.435 0.000 0.951 35 S CB 0.068 62.961 63.200 -0.510 0.000 0.796 35 S HN 0.306 nan 8.310 nan 0.000 0.498 36 H N -0.172 118.793 119.070 -0.176 0.000 2.429 36 H HA 0.246 4.802 4.556 -0.001 0.000 0.231 36 H C -2.473 172.813 175.328 -0.071 0.000 1.416 36 H CA -1.500 54.401 56.048 -0.245 0.000 1.443 36 H CB 0.853 30.294 29.762 -0.534 0.000 1.591 36 H HN 0.132 nan 8.280 nan 0.000 0.507 37 P HA -0.199 nan 4.420 nan 0.000 0.219 37 P C 1.795 179.137 177.300 0.069 0.000 1.146 37 P CA 1.128 64.260 63.100 0.053 0.000 0.808 37 P CB 0.399 32.105 31.700 0.011 0.000 0.779 38 E N -0.083 120.162 120.200 0.076 0.000 2.204 38 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 38 E C 1.401 178.058 176.600 0.096 0.000 0.990 38 E CA 2.047 58.512 56.400 0.108 0.000 0.821 38 E CB -1.663 28.138 29.700 0.169 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.331 114.244 114.554 0.035 0.000 2.915 39 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 39 T C 1.953 176.875 174.700 0.370 0.000 1.071 39 T CA 0.869 63.019 62.100 0.083 0.000 1.132 39 T CB -0.352 68.616 68.868 0.166 0.000 0.878 39 T HN 0.100 nan 8.240 nan 0.000 0.479 40 L N 1.574 122.918 121.223 0.202 0.000 2.131 40 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 40 L C 2.404 179.354 176.870 0.132 0.000 1.092 40 L CA 1.623 56.423 54.840 -0.067 0.000 0.759 40 L CB -0.850 40.987 42.059 -0.371 0.000 0.903 40 L HN 0.310 nan 8.230 nan 0.000 0.435 41 E N -0.859 119.422 120.200 0.135 0.000 2.333 41 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 41 E C 1.548 178.232 176.600 0.139 0.000 1.007 41 E CA 0.517 56.993 56.400 0.126 0.000 0.845 41 E CB 0.085 29.860 29.700 0.125 0.000 0.766 41 E HN 0.398 nan 8.360 nan 0.000 0.507 42 K N -0.077 120.428 120.400 0.174 0.000 2.486 42 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 42 K C -0.160 176.334 176.600 -0.176 0.000 1.033 42 K CA 0.362 56.651 56.287 0.005 0.000 1.004 42 K CB 0.193 32.680 32.500 -0.022 0.000 0.798 42 K HN 0.046 nan 8.250 nan 0.000 0.495 43 F N 1.430 121.413 119.950 0.055 0.000 2.293 43 F HA 0.146 4.672 4.527 -0.001 0.000 0.370 43 F C 1.010 176.743 175.800 -0.111 0.000 1.090 43 F CA -0.751 57.236 58.000 -0.021 0.000 1.133 43 F CB 1.124 40.197 39.000 0.122 0.000 1.360 43 F HN -0.160 nan 8.300 nan 0.000 0.489 44 D N 1.300 121.689 120.400 -0.019 0.000 2.190 44 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 44 D C 2.083 178.310 176.300 -0.122 0.000 0.992 44 D CA 1.427 55.395 54.000 -0.054 0.000 0.854 44 D CB 0.076 40.833 40.800 -0.071 0.000 0.936 44 D HN 0.487 nan 8.370 nan 0.000 0.462 45 R N -1.071 119.240 120.500 -0.314 0.000 2.236 45 R HA 0.018 4.358 4.340 -0.001 0.000 0.208 45 R C 0.993 177.002 176.300 -0.486 0.000 1.036 45 R CA 0.566 56.344 56.100 -0.536 0.000 1.001 45 R CB 0.119 29.869 30.300 -0.917 0.000 0.896 45 R HN 0.184 nan 8.270 nan 0.000 0.464 46 F N -0.055 119.953 119.950 0.097 0.000 2.728 46 F HA 0.161 4.687 4.527 -0.002 0.000 0.314 46 F C 1.465 177.186 175.800 -0.132 0.000 1.094 46 F CA -0.350 57.621 58.000 -0.049 0.000 1.217 46 F CB 0.193 39.035 39.000 -0.264 0.000 1.056 46 F HN -0.131 nan 8.300 nan 0.000 0.577 47 K N 0.967 121.447 120.400 0.133 0.000 2.515 47 K HA -0.136 4.183 4.320 -0.001 0.000 0.196 47 K C 1.382 178.007 176.600 0.042 0.000 1.038 47 K CA 1.500 57.810 56.287 0.038 0.000 0.967 47 K CB -0.737 31.801 32.500 0.063 0.000 0.780 47 K HN 0.400 nan 8.250 nan 0.000 0.483 48 H N 0.934 119.998 119.070 -0.010 0.000 2.548 48 H HA 0.144 4.699 4.556 -0.001 0.000 0.268 48 H C 0.459 175.782 175.328 -0.008 0.000 0.975 48 H CA -0.286 55.756 56.048 -0.009 0.000 1.195 48 H CB -0.581 29.178 29.762 -0.005 0.000 1.397 48 H HN 0.081 nan 8.280 nan 0.000 0.572 49 L N 2.034 122.904 121.223 -0.588 0.000 2.462 49 L HA 0.040 4.380 4.340 -0.001 0.000 0.272 49 L C 1.172 177.929 176.870 -0.188 0.000 1.166 49 L CA 0.190 54.785 54.840 -0.409 0.000 0.880 49 L CB 0.802 42.647 42.059 -0.357 0.000 1.142 49 L HN 0.143 nan 8.230 nan 0.000 0.473 50 K N 0.926 121.258 120.400 -0.113 0.000 2.313 50 K HA 0.099 4.418 4.320 -0.001 0.000 0.197 50 K C 0.574 177.145 176.600 -0.047 0.000 1.061 50 K CA 0.517 56.767 56.287 -0.061 0.000 0.980 50 K CB 0.568 33.050 32.500 -0.031 0.000 0.888 50 K HN 0.795 nan 8.250 nan 0.000 0.502 51 T N -2.433 112.094 114.554 -0.045 0.000 2.901 51 T HA 0.194 4.543 4.350 -0.001 0.000 0.293 51 T C 0.768 175.454 174.700 -0.024 0.000 1.084 51 T CA -0.891 61.192 62.100 -0.028 0.000 1.008 51 T CB 2.396 71.252 68.868 -0.021 0.000 1.170 51 T HN 0.098 nan 8.240 nan 0.000 0.509 52 E N 0.708 120.899 120.200 -0.015 0.000 2.118 52 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 52 E C 2.216 178.807 176.600 -0.015 0.000 0.992 52 E CA 1.453 57.847 56.400 -0.010 0.000 0.804 52 E CB -0.578 29.115 29.700 -0.011 0.000 0.741 52 E HN 0.769 nan 8.360 nan 0.000 0.458 53 A N 1.016 123.826 122.820 -0.016 0.000 1.908 53 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 53 A C 1.988 179.562 177.584 -0.017 0.000 1.181 53 A CA 1.840 53.867 52.037 -0.016 0.000 0.627 53 A CB -0.571 18.421 19.000 -0.013 0.000 0.818 53 A HN 0.389 nan 8.150 nan 0.000 0.445 54 E N -0.948 119.239 120.200 -0.022 0.000 2.106 54 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 54 E C 2.099 178.678 176.600 -0.035 0.000 0.984 54 E CA 1.270 57.654 56.400 -0.027 0.000 0.806 54 E CB -0.216 29.457 29.700 -0.044 0.000 0.750 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.413 119.989 119.600 -0.039 0.000 2.117 55 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 55 M C 2.196 178.473 176.300 -0.039 0.000 1.065 55 M CA 1.402 56.677 55.300 -0.041 0.000 1.114 55 M CB -0.087 32.514 32.600 0.002 0.000 1.361 55 M HN -0.099 nan 8.290 nan 0.000 0.408 56 K N 0.031 120.414 120.400 -0.027 0.000 2.209 56 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 56 K C 1.713 178.299 176.600 -0.022 0.000 1.048 56 K CA 1.285 57.556 56.287 -0.027 0.000 0.940 56 K CB -0.071 32.414 32.500 -0.024 0.000 0.729 56 K HN 0.305 nan 8.250 nan 0.000 0.451 57 A N 0.513 123.324 122.820 -0.015 0.000 2.218 57 A HA 0.027 4.346 4.320 -0.001 0.000 0.209 57 A C 0.860 178.447 177.584 0.006 0.000 1.168 57 A CA -0.003 52.032 52.037 -0.004 0.000 0.804 57 A CB 0.188 19.190 19.000 0.002 0.000 0.834 57 A HN 0.130 nan 8.150 nan 0.000 0.482 58 S N 0.331 116.030 115.700 -0.001 0.000 2.455 58 S HA 0.166 4.636 4.470 -0.001 0.000 0.278 58 S C 0.887 175.501 174.600 0.022 0.000 1.216 58 S CA -0.427 57.788 58.200 0.025 0.000 1.055 58 S CB 0.363 63.575 63.200 0.019 0.000 0.939 58 S HN 0.381 nan 8.310 nan 0.000 0.494 59 E N 3.661 123.890 120.200 0.048 0.000 2.152 59 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 59 E C 1.101 177.743 176.600 0.070 0.000 0.983 59 E CA 1.023 57.450 56.400 0.045 0.000 0.818 59 E CB -0.078 29.649 29.700 0.046 0.000 0.758 59 E HN 0.730 nan 8.360 nan 0.000 0.467 60 D N 0.333 120.809 120.400 0.126 0.000 2.144 60 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 60 D C 2.016 178.444 176.300 0.213 0.000 0.978 60 D CA 0.402 54.530 54.000 0.213 0.000 0.833 60 D CB -0.174 40.809 40.800 0.305 0.000 0.961 60 D HN 0.101 nan 8.370 nan 0.000 0.470 61 L N 1.305 122.536 121.223 0.013 0.000 2.056 61 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 61 L C 2.057 178.811 176.870 -0.194 0.000 1.078 61 L CA 1.740 56.329 54.840 -0.419 0.000 0.749 61 L CB -0.434 41.264 42.059 -0.603 0.000 0.901 61 L HN -0.135 nan 8.230 nan 0.000 0.433 62 K N -0.458 119.894 120.400 -0.080 0.000 2.057 62 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 62 K C 2.058 178.655 176.600 -0.006 0.000 1.049 62 K CA 1.570 57.833 56.287 -0.040 0.000 0.931 62 K CB -0.050 32.441 32.500 -0.016 0.000 0.714 62 K HN 0.336 nan 8.250 nan 0.000 0.440 63 K N -0.637 119.784 120.400 0.035 0.000 2.097 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 63 K C 2.197 178.840 176.600 0.071 0.000 1.049 63 K CA 1.664 57.986 56.287 0.059 0.000 0.933 63 K CB -0.364 32.188 32.500 0.086 0.000 0.717 63 K HN 0.347 nan 8.250 nan 0.000 0.442 64 H N 0.613 119.676 119.070 -0.013 0.000 2.353 64 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 64 H C 2.045 177.307 175.328 -0.110 0.000 1.090 64 H CA 2.034 58.058 56.048 -0.040 0.000 1.327 64 H CB -0.493 29.229 29.762 -0.067 0.000 1.383 64 H HN 0.235 nan 8.280 nan 0.000 0.508 65 G N -0.209 108.447 108.800 -0.240 0.000 2.422 65 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 65 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 65 G C 1.831 176.724 174.900 -0.011 0.000 1.146 65 G CA 1.105 46.139 45.100 -0.109 0.000 0.769 65 G HN 0.395 nan 8.290 nan 0.000 0.547 66 V N 0.835 120.741 119.914 -0.013 0.000 2.358 66 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 66 V C 3.144 179.250 176.094 0.020 0.000 1.047 66 V CA 2.293 64.603 62.300 0.017 0.000 1.035 66 V CB -0.847 30.988 31.823 0.020 0.000 0.658 66 V HN 0.377 nan 8.190 nan 0.000 0.452 67 T N 0.169 114.719 114.554 -0.006 0.000 2.684 67 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 67 T C 1.947 176.657 174.700 0.016 0.000 1.036 67 T CA 1.805 63.913 62.100 0.014 0.000 1.148 67 T CB -0.274 68.607 68.868 0.021 0.000 0.863 67 T HN 0.277 nan 8.240 nan 0.000 0.436 68 V N 1.500 121.384 119.914 -0.049 0.000 2.261 68 V HA -0.119 4.000 4.120 -0.001 0.000 0.246 68 V C 2.523 178.681 176.094 0.107 0.000 1.047 68 V CA 1.550 63.877 62.300 0.046 0.000 1.015 68 V CB -0.675 31.212 31.823 0.107 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.390 120.916 121.223 0.139 0.000 2.141 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 69 L C 2.604 179.623 176.870 0.247 0.000 1.094 69 L CA 1.684 56.663 54.840 0.231 0.000 0.763 69 L CB -0.939 41.235 42.059 0.191 0.000 0.908 69 L HN 0.397 nan 8.230 nan 0.000 0.437 70 T N 0.061 114.703 114.554 0.147 0.000 2.746 70 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 70 T C 2.020 176.775 174.700 0.093 0.000 1.039 70 T CA 1.356 63.533 62.100 0.128 0.000 1.142 70 T CB -0.148 68.770 68.868 0.083 0.000 0.866 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 1.113 123.975 122.820 0.069 0.000 1.930 71 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 71 A C 2.226 179.789 177.584 -0.034 0.000 1.175 71 A CA 1.169 53.228 52.037 0.036 0.000 0.627 71 A CB -0.697 18.338 19.000 0.058 0.000 0.815 71 A HN 0.410 nan 8.150 nan 0.000 0.443 72 L N 0.060 121.244 121.223 -0.065 0.000 2.056 72 L HA 0.062 4.401 4.340 -0.001 0.000 0.207 72 L C 2.358 179.010 176.870 -0.364 0.000 1.078 72 L CA 2.249 56.931 54.840 -0.263 0.000 0.749 72 L CB -1.092 40.806 42.059 -0.269 0.000 0.901 72 L HN 0.276 nan 8.230 nan 0.000 0.433 73 G N -0.904 107.781 108.800 -0.191 0.000 2.442 73 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 73 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 73 G C 1.582 176.377 174.900 -0.175 0.000 1.141 73 G CA 0.792 45.733 45.100 -0.264 0.000 0.763 73 G HN 0.633 nan 8.290 nan 0.000 0.554 74 A N 0.440 123.217 122.820 -0.071 0.000 1.969 74 A HA 0.131 4.451 4.320 -0.001 0.000 0.218 74 A C 2.372 179.910 177.584 -0.076 0.000 1.169 74 A CA 1.073 53.082 52.037 -0.046 0.000 0.635 74 A CB -0.252 18.746 19.000 -0.003 0.000 0.810 74 A HN 0.387 nan 8.150 nan 0.000 0.445 75 I N -0.442 120.062 120.570 -0.111 0.000 2.233 75 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 75 I C 2.289 178.349 176.117 -0.095 0.000 1.093 75 I CA 0.930 62.184 61.300 -0.076 0.000 1.380 75 I CB -0.264 37.654 38.000 -0.136 0.000 1.067 75 I HN 0.271 nan 8.210 nan 0.000 0.413 76 L N 0.444 121.532 121.223 -0.225 0.000 2.083 76 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 76 L C 2.292 179.021 176.870 -0.235 0.000 1.083 76 L CA 1.481 56.205 54.840 -0.193 0.000 0.752 76 L CB -0.550 41.265 42.059 -0.407 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.376 119.897 120.400 -0.211 0.000 2.439 77 K HA -0.080 4.239 4.320 -0.001 0.000 0.197 77 K C 1.745 178.218 176.600 -0.212 0.000 1.041 77 K CA 0.394 56.575 56.287 -0.176 0.000 0.970 77 K CB 0.145 32.590 32.500 -0.091 0.000 0.773 77 K HN 0.061 nan 8.250 nan 0.000 0.479 78 K N 0.917 121.197 120.400 -0.200 0.000 2.432 78 K HA -0.013 4.306 4.320 -0.001 0.000 0.196 78 K C 0.083 176.474 176.600 -0.348 0.000 1.038 78 K CA 0.482 56.667 56.287 -0.170 0.000 0.986 78 K CB 0.019 32.497 32.500 -0.037 0.000 0.782 78 K HN 0.057 nan 8.250 nan 0.000 0.485 79 K N -0.269 119.658 120.400 -0.787 0.000 3.148 79 K HA -0.257 4.063 4.320 -0.001 0.000 0.267 79 K C 0.660 176.690 176.600 -0.949 0.000 0.996 79 K CA 0.338 55.591 56.287 -1.722 0.000 0.737 79 K CB -1.816 29.855 32.500 -1.381 0.000 1.308 79 K HN 0.489 nan 8.250 nan 0.000 0.470 80 G N -0.695 107.806 108.800 -0.497 0.000 2.232 80 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.226 80 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.226 80 G C -0.111 174.317 174.900 -0.787 0.000 0.996 80 G CA 0.225 45.069 45.100 -0.427 0.000 0.626 80 G HN 0.565 nan 8.290 nan 0.000 0.509 81 H N 1.299 120.150 119.070 -0.365 0.000 2.640 81 H HA 0.437 4.993 4.556 -0.000 0.000 0.220 81 H C 1.372 176.615 175.328 -0.142 0.000 1.852 81 H CA 0.452 56.354 56.048 -0.243 0.000 1.275 81 H CB -0.438 29.226 29.762 -0.162 0.000 1.675 81 H HN 0.770 nan 8.280 nan 0.000 0.523 82 H N -1.251 117.843 119.070 0.040 0.000 2.674 82 H HA 0.162 4.717 4.556 -0.002 0.000 0.274 82 H C 0.533 175.889 175.328 0.046 0.000 1.121 82 H CA -0.140 55.931 56.048 0.038 0.000 1.132 82 H CB 0.542 30.327 29.762 0.039 0.000 1.606 82 H HN 0.274 nan 8.280 nan 0.000 0.558 83 E N 2.385 122.718 120.200 0.222 0.000 2.114 83 E HA -0.189 4.161 4.350 -0.001 0.000 0.199 83 E C 2.404 179.077 176.600 0.122 0.000 1.008 83 E CA 1.950 58.451 56.400 0.169 0.000 0.810 83 E CB -0.137 29.621 29.700 0.096 0.000 0.739 83 E HN 0.618 nan 8.360 nan 0.000 0.456 84 A N 0.557 123.436 122.820 0.099 0.000 1.929 84 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 84 A C 1.912 179.541 177.584 0.076 0.000 1.176 84 A CA 1.338 53.419 52.037 0.073 0.000 0.628 84 A CB -0.315 18.719 19.000 0.055 0.000 0.816 84 A HN 0.113 nan 8.150 nan 0.000 0.444 85 E N -0.537 119.717 120.200 0.090 0.000 2.150 85 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 85 E C 1.656 178.303 176.600 0.078 0.000 0.985 85 E CA 0.645 57.093 56.400 0.080 0.000 0.814 85 E CB -0.190 29.558 29.700 0.079 0.000 0.752 85 E HN 0.425 nan 8.360 nan 0.000 0.466 86 L N 0.595 121.866 121.223 0.080 0.000 2.240 86 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 86 L C 1.711 178.615 176.870 0.058 0.000 1.106 86 L CA 1.431 56.301 54.840 0.050 0.000 0.793 86 L CB -0.136 41.928 42.059 0.008 0.000 0.927 86 L HN -0.030 nan 8.230 nan 0.000 0.446 87 K N -0.129 120.312 120.400 0.067 0.000 2.002 87 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 87 K C -0.464 176.180 176.600 0.072 0.000 1.048 87 K CA 1.778 58.104 56.287 0.065 0.000 0.930 87 K CB -1.120 31.414 32.500 0.057 0.000 0.714 87 K HN 0.296 nan 8.250 nan 0.000 0.438 88 P HA -0.168 nan 4.420 nan 0.000 0.219 88 P C 1.425 178.798 177.300 0.122 0.000 1.150 88 P CA 0.942 64.091 63.100 0.083 0.000 0.814 88 P CB 0.041 31.788 31.700 0.079 0.000 0.787 89 L N -0.032 121.269 121.223 0.131 0.000 2.027 89 L HA -0.067 4.273 4.340 -0.001 0.000 0.206 89 L C 2.306 179.298 176.870 0.203 0.000 1.074 89 L CA 2.150 57.092 54.840 0.169 0.000 0.745 89 L CB -1.493 40.627 42.059 0.102 0.000 0.898 89 L HN -0.058 nan 8.230 nan 0.000 0.433 90 A N -0.611 122.298 122.820 0.148 0.000 1.902 90 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 90 A C 2.231 179.941 177.584 0.210 0.000 1.181 90 A CA 1.872 54.047 52.037 0.230 0.000 0.623 90 A CB -0.595 18.507 19.000 0.169 0.000 0.818 90 A HN 0.634 nan 8.150 nan 0.000 0.443 91 Q N 0.280 120.149 119.800 0.115 0.000 2.079 91 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 91 Q C 2.225 178.205 176.000 -0.033 0.000 0.974 91 Q CA 2.260 58.079 55.803 0.026 0.000 0.840 91 Q CB -0.208 28.539 28.738 0.014 0.000 0.898 91 Q HN 0.766 nan 8.270 nan 0.000 0.430 92 S N -0.922 114.791 115.700 0.022 0.000 2.406 92 S HA -0.150 4.320 4.470 -0.001 0.000 0.228 92 S C 1.441 175.866 174.600 -0.292 0.000 1.020 92 S CA 1.169 59.270 58.200 -0.166 0.000 0.965 92 S CB -0.454 62.694 63.200 -0.087 0.000 0.798 92 S HN 0.515 nan 8.310 nan 0.000 0.488 93 H N 1.542 120.596 119.070 -0.027 0.000 2.470 93 H HA 0.453 5.008 4.556 -0.001 0.000 0.289 93 H C 2.372 177.556 175.328 -0.239 0.000 1.033 93 H CA 0.961 57.048 56.048 0.067 0.000 1.331 93 H CB -0.407 29.535 29.762 0.301 0.000 1.414 93 H HN 0.573 nan 8.280 nan 0.000 0.545 94 A N -0.506 122.114 122.820 -0.333 0.000 1.874 94 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 94 A C 2.318 179.420 177.584 -0.804 0.000 1.189 94 A CA 1.898 53.345 52.037 -0.984 0.000 0.615 94 A CB -0.484 18.005 19.000 -0.852 0.000 0.830 94 A HN 0.464 nan 8.150 nan 0.000 0.443 95 T N -2.934 111.347 114.554 -0.455 0.000 2.985 95 T HA 0.163 4.512 4.350 -0.001 0.000 0.254 95 T C 1.590 176.102 174.700 -0.313 0.000 1.021 95 T CA 1.039 62.927 62.100 -0.354 0.000 0.957 95 T CB 0.030 68.763 68.868 -0.225 0.000 1.047 95 T HN 0.426 nan 8.240 nan 0.000 0.511 96 K N -0.585 119.582 120.400 -0.389 0.000 2.172 96 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 96 K C 2.029 178.423 176.600 -0.343 0.000 1.040 96 K CA 0.370 56.424 56.287 -0.388 0.000 0.974 96 K CB 0.049 32.250 32.500 -0.497 0.000 0.857 96 K HN 0.298 nan 8.250 nan 0.000 0.464 97 H N 0.782 119.701 119.070 -0.251 0.000 2.482 97 H HA 0.140 4.695 4.556 -0.001 0.000 0.286 97 H C -0.018 175.169 175.328 -0.236 0.000 1.017 97 H CA 0.712 56.602 56.048 -0.262 0.000 1.322 97 H CB 0.188 29.726 29.762 -0.373 0.000 1.426 97 H HN 0.054 nan 8.280 nan 0.000 0.546 98 K N 0.473 120.727 120.400 -0.242 0.000 3.585 98 K HA -0.105 4.215 4.320 -0.001 0.000 0.275 98 K C -1.140 175.376 176.600 -0.139 0.000 1.026 98 K CA 0.148 56.227 56.287 -0.348 0.000 0.800 98 K CB -1.546 30.834 32.500 -0.200 0.000 1.401 98 K HN 0.199 nan 8.250 nan 0.000 0.453 99 I N 1.929 122.470 120.570 -0.049 0.000 2.312 99 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 99 I C -1.738 174.550 176.117 0.284 0.000 1.008 99 I CA -2.733 58.664 61.300 0.162 0.000 1.226 99 I CB 0.613 38.825 38.000 0.354 0.000 1.371 99 I HN 0.043 nan 8.210 nan 0.000 0.468 100 P HA 0.196 nan 4.420 nan 0.000 0.274 100 P C 1.199 178.532 177.300 0.054 0.000 1.231 100 P CA -0.420 62.714 63.100 0.058 0.000 0.790 100 P CB 1.439 32.972 31.700 -0.278 0.000 0.951 101 I N 1.499 122.110 120.570 0.069 0.000 2.248 101 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 101 I C 2.212 178.258 176.117 -0.117 0.000 1.107 101 I CA 1.877 63.144 61.300 -0.054 0.000 1.373 101 I CB -1.310 36.628 38.000 -0.102 0.000 1.055 101 I HN 0.505 nan 8.210 nan 0.000 0.418 102 K N 0.672 120.965 120.400 -0.178 0.000 2.152 102 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 102 K C 2.092 178.395 176.600 -0.495 0.000 1.048 102 K CA 1.547 57.636 56.287 -0.331 0.000 0.933 102 K CB -0.251 32.073 32.500 -0.293 0.000 0.721 102 K HN 0.150 nan 8.250 nan 0.000 0.447 103 Y N 0.595 120.657 120.300 -0.397 0.000 2.373 103 Y HA 0.013 4.562 4.550 -0.001 0.000 0.293 103 Y C 1.759 177.603 175.900 -0.093 0.000 1.129 103 Y CA 0.461 58.401 58.100 -0.266 0.000 1.226 103 Y CB -0.328 38.174 38.460 0.071 0.000 1.000 103 Y HN 0.019 nan 8.280 nan 0.000 0.549 104 L N -0.509 120.770 121.223 0.093 0.000 2.141 104 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 104 L C 2.072 178.973 176.870 0.053 0.000 1.094 104 L CA 1.139 56.039 54.840 0.099 0.000 0.763 104 L CB -0.423 41.660 42.059 0.040 0.000 0.908 104 L HN 0.171 nan 8.230 nan 0.000 0.437 105 E N -0.079 120.089 120.200 -0.054 0.000 2.077 105 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 105 E C 2.151 178.802 176.600 0.086 0.000 0.989 105 E CA 1.123 57.510 56.400 -0.022 0.000 0.800 105 E CB -0.098 29.546 29.700 -0.093 0.000 0.746 105 E HN 0.301 nan 8.360 nan 0.000 0.452 106 F N 0.760 120.683 119.950 -0.045 0.000 2.126 106 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 106 F C 2.291 178.058 175.800 -0.054 0.000 1.096 106 F CA 0.632 58.528 58.000 -0.173 0.000 1.255 106 F CB -0.738 38.010 39.000 -0.420 0.000 0.997 106 F HN 0.034 nan 8.300 nan 0.000 0.479 107 I N -1.009 119.659 120.570 0.164 0.000 2.546 107 I HA -0.225 3.945 4.170 -0.001 0.000 0.255 107 I C 2.211 178.356 176.117 0.046 0.000 1.163 107 I CA 0.722 62.050 61.300 0.047 0.000 1.457 107 I CB -0.200 37.805 38.000 0.008 0.000 1.092 107 I HN -0.018 nan 8.210 nan 0.000 0.434 108 S N 0.451 116.206 115.700 0.092 0.000 2.370 108 S HA -0.273 4.196 4.470 -0.001 0.000 0.226 108 S C 1.863 176.527 174.600 0.108 0.000 1.033 108 S CA 1.760 60.017 58.200 0.094 0.000 1.011 108 S CB -0.316 62.947 63.200 0.106 0.000 0.852 108 S HN 0.554 nan 8.310 nan 0.000 0.457 109 E N 1.113 121.390 120.200 0.129 0.000 2.110 109 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 109 E C 2.102 178.778 176.600 0.128 0.000 0.988 109 E CA 0.985 57.470 56.400 0.142 0.000 0.804 109 E CB -0.212 29.593 29.700 0.174 0.000 0.745 109 E HN 0.481 nan 8.360 nan 0.000 0.458 110 A N 0.914 123.784 122.820 0.082 0.000 1.930 110 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 110 A C 2.120 179.736 177.584 0.053 0.000 1.175 110 A CA 1.004 53.059 52.037 0.031 0.000 0.627 110 A CB -0.472 18.487 19.000 -0.067 0.000 0.815 110 A HN 0.302 nan 8.150 nan 0.000 0.443 111 I N -0.387 120.208 120.570 0.042 0.000 2.226 111 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 111 I C 2.273 178.433 176.117 0.071 0.000 1.100 111 I CA 1.245 62.577 61.300 0.054 0.000 1.374 111 I CB -0.237 37.804 38.000 0.069 0.000 1.057 111 I HN 0.295 nan 8.210 nan 0.000 0.413 112 I N -0.064 120.583 120.570 0.129 0.000 2.226 112 I HA -0.356 3.813 4.170 -0.001 0.000 0.245 112 I C 2.626 178.855 176.117 0.188 0.000 1.100 112 I CA 1.633 63.051 61.300 0.196 0.000 1.374 112 I CB -0.504 37.654 38.000 0.264 0.000 1.057 112 I HN 0.316 nan 8.210 nan 0.000 0.413 113 H N 0.357 119.478 119.070 0.084 0.000 2.353 113 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 113 H C 2.144 177.511 175.328 0.065 0.000 1.090 113 H CA 1.977 58.075 56.048 0.083 0.000 1.327 113 H CB 0.030 29.817 29.762 0.040 0.000 1.383 113 H HN 0.045 nan 8.280 nan 0.000 0.508 114 V N 0.690 120.673 119.914 0.116 0.000 2.427 114 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 114 V C 2.559 178.609 176.094 -0.074 0.000 1.051 114 V CA 1.628 63.938 62.300 0.017 0.000 1.048 114 V CB -0.466 31.381 31.823 0.040 0.000 0.666 114 V HN 0.437 nan 8.190 nan 0.000 0.456 115 L N -0.499 120.634 121.223 -0.151 0.000 2.093 115 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 115 L C 2.575 179.247 176.870 -0.329 0.000 1.085 115 L CA 2.014 56.653 54.840 -0.336 0.000 0.755 115 L CB -0.896 40.559 42.059 -1.007 0.000 0.904 115 L HN 0.446 nan 8.230 nan 0.000 0.435 116 H N 0.077 118.982 119.070 -0.274 0.000 2.387 116 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 116 H C 2.353 177.643 175.328 -0.063 0.000 1.090 116 H CA 1.904 57.992 56.048 0.067 0.000 1.332 116 H CB 0.191 30.042 29.762 0.150 0.000 1.386 116 H HN 0.155 nan 8.280 nan 0.000 0.516 117 S N -0.177 115.412 115.700 -0.185 0.000 2.371 117 S HA -0.025 4.444 4.470 -0.001 0.000 0.224 117 S C 2.020 176.463 174.600 -0.261 0.000 1.029 117 S CA 1.129 59.181 58.200 -0.247 0.000 0.978 117 S CB 0.018 63.079 63.200 -0.232 0.000 0.833 117 S HN 0.456 nan 8.310 nan 0.000 0.466 118 R N 0.021 120.342 120.500 -0.300 0.000 2.173 118 R HA 0.142 4.482 4.340 -0.001 0.000 0.208 118 R C 0.229 176.130 176.300 -0.664 0.000 1.035 118 R CA 0.683 56.487 56.100 -0.494 0.000 1.004 118 R CB 0.144 30.074 30.300 -0.617 0.000 0.917 118 R HN 0.413 nan 8.270 nan 0.000 0.462 119 H N -0.162 118.851 119.070 -0.096 0.000 2.551 119 H HA 0.185 4.740 4.556 -0.001 0.000 0.238 119 H C -1.929 173.407 175.328 0.013 0.000 1.345 119 H CA -1.660 54.364 56.048 -0.040 0.000 1.105 119 H CB 0.986 30.724 29.762 -0.040 0.000 1.805 119 H HN 0.079 nan 8.280 nan 0.000 0.553 120 P HA -0.121 nan 4.420 nan 0.000 0.218 120 P C 1.742 179.090 177.300 0.079 0.000 1.148 120 P CA 1.228 64.322 63.100 -0.010 0.000 0.822 120 P CB 0.013 31.645 31.700 -0.113 0.000 0.784 121 G N -0.702 108.149 108.800 0.085 0.000 2.572 121 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.216 121 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.216 121 G C 1.345 176.332 174.900 0.144 0.000 1.133 121 G CA 0.227 45.383 45.100 0.093 0.000 0.791 121 G HN 0.248 nan 8.290 nan 0.000 0.538 122 N N -0.680 118.145 118.700 0.208 0.000 2.200 122 N HA 0.169 4.909 4.740 -0.001 0.000 0.224 122 N C -0.855 174.864 175.510 0.349 0.000 1.179 122 N CA -0.280 52.928 53.050 0.263 0.000 0.877 122 N CB 0.747 39.370 38.487 0.227 0.000 1.072 122 N HN 0.199 nan 8.380 nan 0.000 0.519 123 F N 0.813 120.826 119.950 0.105 0.000 2.576 123 F HA 0.448 4.974 4.527 -0.001 0.000 0.365 123 F C 0.882 176.746 175.800 0.106 0.000 1.506 123 F CA -0.930 57.136 58.000 0.111 0.000 1.113 123 F CB 0.112 39.193 39.000 0.134 0.000 1.293 123 F HN -0.174 nan 8.300 nan 0.000 0.540 124 G N 0.406 109.214 108.800 0.013 0.000 2.516 124 G HA2 0.372 4.331 3.960 -0.001 0.000 0.276 124 G HA3 0.372 4.331 3.960 -0.001 0.000 0.276 124 G C 1.107 175.921 174.900 -0.143 0.000 1.390 124 G CA 0.040 45.125 45.100 -0.024 0.000 1.050 124 G HN 0.450 nan 8.290 nan 0.000 0.519 125 A N -0.739 122.025 122.820 -0.094 0.000 1.902 125 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 125 A C 2.008 179.502 177.584 -0.151 0.000 1.181 125 A CA 2.246 54.211 52.037 -0.120 0.000 0.623 125 A CB -0.499 18.461 19.000 -0.066 0.000 0.818 125 A HN 0.514 nan 8.150 nan 0.000 0.443 126 D N 0.108 120.439 120.400 -0.115 0.000 2.117 126 D HA -0.042 4.598 4.640 -0.001 0.000 0.198 126 D C 2.229 178.443 176.300 -0.143 0.000 0.982 126 D CA 1.534 55.469 54.000 -0.108 0.000 0.828 126 D CB -0.484 40.274 40.800 -0.071 0.000 0.967 126 D HN 0.423 nan 8.370 nan 0.000 0.464 127 A N 0.777 123.496 122.820 -0.168 0.000 1.933 127 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 127 A C 2.141 179.489 177.584 -0.394 0.000 1.175 127 A CA 1.733 53.662 52.037 -0.181 0.000 0.628 127 A CB -0.656 18.297 19.000 -0.079 0.000 0.814 127 A HN 0.256 nan 8.150 nan 0.000 0.444 128 Q N -0.577 118.802 119.800 -0.702 0.000 2.119 128 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 128 Q C 2.023 177.862 176.000 -0.268 0.000 0.972 128 Q CA 1.515 56.850 55.803 -0.781 0.000 0.847 128 Q CB -0.524 27.790 28.738 -0.706 0.000 0.903 128 Q HN 0.552 nan 8.270 nan 0.000 0.433 129 G N 0.309 108.985 108.800 -0.206 0.000 2.418 129 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 129 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 129 G C 1.434 176.265 174.900 -0.116 0.000 1.158 129 G CA 0.850 45.876 45.100 -0.124 0.000 0.771 129 G HN 0.494 nan 8.290 nan 0.000 0.545 130 A N 0.132 122.874 122.820 -0.130 0.000 1.930 130 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 130 A C 2.296 179.809 177.584 -0.117 0.000 1.175 130 A CA 2.095 54.047 52.037 -0.142 0.000 0.627 130 A CB -0.318 18.605 19.000 -0.128 0.000 0.815 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 M N 0.542 120.131 119.600 -0.019 0.000 2.175 131 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 131 M C 1.648 177.974 176.300 0.043 0.000 1.063 131 M CA 2.079 57.424 55.300 0.075 0.000 1.119 131 M CB -0.757 32.032 32.600 0.315 0.000 1.377 131 M HN 0.497 nan 8.290 nan 0.000 0.415 132 N N 0.063 118.780 118.700 0.027 0.000 2.120 132 N HA -0.206 4.534 4.740 -0.001 0.000 0.188 132 N C 1.723 177.224 175.510 -0.016 0.000 1.024 132 N CA 1.803 54.866 53.050 0.022 0.000 0.852 132 N CB -0.183 38.308 38.487 0.007 0.000 1.003 132 N HN 0.460 nan 8.380 nan 0.000 0.424 133 K N -0.440 119.919 120.400 -0.068 0.000 2.057 133 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 133 K C 1.882 178.415 176.600 -0.112 0.000 1.049 133 K CA 1.187 57.413 56.287 -0.101 0.000 0.931 133 K CB -0.271 32.133 32.500 -0.159 0.000 0.714 133 K HN 0.283 nan 8.250 nan 0.000 0.440 134 A N 0.905 123.628 122.820 -0.160 0.000 1.933 134 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 134 A C 2.025 179.631 177.584 0.038 0.000 1.175 134 A CA 1.289 53.250 52.037 -0.127 0.000 0.628 134 A CB -0.508 18.403 19.000 -0.147 0.000 0.814 134 A HN 0.286 nan 8.150 nan 0.000 0.444 135 L N -0.972 120.274 121.223 0.039 0.000 2.179 135 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 135 L C 2.509 179.467 176.870 0.147 0.000 1.096 135 L CA 1.059 55.964 54.840 0.108 0.000 0.779 135 L CB -0.501 41.607 42.059 0.082 0.000 0.922 135 L HN 0.455 nan 8.230 nan 0.000 0.443 136 E N 0.156 120.398 120.200 0.069 0.000 2.077 136 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 136 E C 2.094 178.720 176.600 0.043 0.000 0.989 136 E CA 1.065 57.489 56.400 0.040 0.000 0.800 136 E CB -0.130 29.575 29.700 0.007 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.834 122.100 121.223 0.072 0.000 2.017 137 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 137 L C 2.162 179.119 176.870 0.146 0.000 1.073 137 L CA 1.588 56.495 54.840 0.110 0.000 0.745 137 L CB -0.710 41.443 42.059 0.158 0.000 0.894 137 L HN 0.066 nan 8.230 nan 0.000 0.432 138 F N 0.718 120.673 119.950 0.008 0.000 2.065 138 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 138 F C 2.578 178.306 175.800 -0.121 0.000 1.112 138 F CA 2.073 60.008 58.000 -0.107 0.000 1.212 138 F CB -0.412 38.517 39.000 -0.118 0.000 0.975 138 F HN 0.056 nan 8.300 nan 0.000 0.476 139 R N 0.238 120.603 120.500 -0.225 0.000 2.096 139 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 139 R C 2.382 178.509 176.300 -0.289 0.000 1.127 139 R CA 1.655 57.547 56.100 -0.347 0.000 0.968 139 R CB -0.503 29.716 30.300 -0.134 0.000 0.861 139 R HN 0.357 nan 8.270 nan 0.000 0.440 140 K N 0.882 121.189 120.400 -0.155 0.000 2.057 140 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 140 K C 1.172 177.694 176.600 -0.130 0.000 1.050 140 K CA 1.870 58.087 56.287 -0.115 0.000 0.935 140 K CB 0.080 32.550 32.500 -0.050 0.000 0.715 140 K HN -0.029 nan 8.250 nan 0.000 0.439 141 D N 0.768 121.094 120.400 -0.122 0.000 2.183 141 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 141 D C 1.887 178.070 176.300 -0.195 0.000 0.969 141 D CA 0.713 54.662 54.000 -0.085 0.000 0.842 141 D CB 0.073 40.906 40.800 0.055 0.000 0.957 141 D HN 0.238 nan 8.370 nan 0.000 0.484 142 I N 0.855 121.185 120.570 -0.401 0.000 2.353 142 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 142 I C 2.256 178.088 176.117 -0.476 0.000 1.119 142 I CA 0.574 61.578 61.300 -0.493 0.000 1.417 142 I CB -0.363 37.154 38.000 -0.806 0.000 1.078 142 I HN -0.091 nan 8.210 nan 0.000 0.421 143 A N 0.904 123.475 122.820 -0.415 0.000 1.940 143 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 143 A C 2.538 180.072 177.584 -0.082 0.000 1.176 143 A CA 1.866 53.742 52.037 -0.269 0.000 0.631 143 A CB -0.623 18.265 19.000 -0.187 0.000 0.814 143 A HN 0.439 nan 8.150 nan 0.000 0.446 144 A N -0.624 122.149 122.820 -0.077 0.000 1.930 144 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 144 A C 2.035 179.636 177.584 0.028 0.000 1.175 144 A CA 2.041 54.068 52.037 -0.016 0.000 0.627 144 A CB -0.305 18.683 19.000 -0.019 0.000 0.815 144 A HN 0.342 nan 8.150 nan 0.000 0.443 145 K N -0.994 119.422 120.400 0.026 0.000 2.097 145 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 145 K C 1.674 178.390 176.600 0.194 0.000 1.050 145 K CA 0.944 57.282 56.287 0.085 0.000 0.938 145 K CB -0.717 31.823 32.500 0.067 0.000 0.718 145 K HN 0.524 nan 8.250 nan 0.000 0.442 146 Y N 1.447 121.758 120.300 0.018 0.000 2.114 146 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 146 Y C 2.275 178.211 175.900 0.060 0.000 1.165 146 Y CA 1.305 59.452 58.100 0.079 0.000 1.148 146 Y CB -0.571 37.951 38.460 0.105 0.000 0.972 146 Y HN 0.077 nan 8.280 nan 0.000 0.504 147 K N 0.299 120.809 120.400 0.182 0.000 2.026 147 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 147 K C 1.925 178.563 176.600 0.062 0.000 1.048 147 K CA 1.902 58.238 56.287 0.081 0.000 0.929 147 K CB -0.141 32.385 32.500 0.043 0.000 0.713 147 K HN 0.362 nan 8.250 nan 0.000 0.439 148 E N 0.278 120.517 120.200 0.065 0.000 2.153 148 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 148 E C 1.769 178.396 176.600 0.045 0.000 0.988 148 E CA 1.072 57.500 56.400 0.047 0.000 0.811 148 E CB 0.004 29.731 29.700 0.044 0.000 0.746 148 E HN 0.317 nan 8.360 nan 0.000 0.466 149 L N -0.880 120.379 121.223 0.061 0.000 2.554 149 L HA 0.128 4.468 4.340 -0.001 0.000 0.226 149 L C 1.433 178.320 176.870 0.030 0.000 1.137 149 L CA 0.456 55.319 54.840 0.039 0.000 0.863 149 L CB 0.178 42.258 42.059 0.035 0.000 0.985 149 L HN 0.324 nan 8.230 nan 0.000 0.451 150 G N -1.213 107.613 108.800 0.044 0.000 2.163 150 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.213 150 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.213 150 G C 0.370 175.308 174.900 0.063 0.000 0.991 150 G CA 0.288 45.409 45.100 0.035 0.000 0.653 150 G HN 0.287 nan 8.290 nan 0.000 0.518 151 Y N 0.244 120.485 120.300 -0.099 0.000 2.447 151 Y HA 0.357 4.909 4.550 0.002 0.000 0.286 151 Y C 1.703 177.554 175.900 -0.082 0.000 1.153 151 Y CA 1.665 59.674 58.100 -0.151 0.000 1.241 151 Y CB 0.031 38.284 38.460 -0.345 0.000 1.284 151 Y HN 0.347 nan 8.280 nan 0.000 0.520 152 Q N 1.702 121.454 119.800 -0.080 0.000 2.408 152 Q HA -0.144 4.195 4.340 -0.001 0.000 0.290 152 Q C -0.153 175.632 176.000 -0.358 0.000 1.221 152 Q CA 0.716 56.484 55.803 -0.058 0.000 0.895 152 Q CB -1.607 27.105 28.738 -0.043 0.000 1.241 152 Q HN 0.684 nan 8.270 nan 0.000 0.494 153 G N 0.000 108.148 108.800 -1.087 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.507 45.100 -0.988 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925