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 1z91_1_A DATA FIRST_RESID 8 DATA SEQUENCE MKLENQLSFL LYASSREMTK QYKPLLDKLN ITYPQYLALL LLWEHETLTV DATA SEQUENCE KKMGEQLYLD SGTLTPMLKR MEQQGLITRK RSEEDERSVL ISLTEDGALL DATA SEQUENCE KEKAVDIPGT ILGLSKQSGE DLKQLKSALY TLLETLH 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.291 176.300 -0.015 0.000 1.140 8 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 8 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 9 K N 0.827 121.219 120.400 -0.014 0.000 2.355 9 K HA 0.126 4.432 4.320 -0.022 0.000 0.270 9 K C 1.000 177.574 176.600 -0.044 0.000 1.003 9 K CA -0.309 55.961 56.287 -0.029 0.000 0.957 9 K CB 1.459 33.949 32.500 -0.017 0.000 0.939 9 K HN 0.133 nan 8.250 nan 0.000 0.482 10 L N 3.171 124.331 121.223 -0.105 0.000 2.012 10 L HA -0.216 4.111 4.340 -0.022 0.000 0.210 10 L C 1.829 178.623 176.870 -0.128 0.000 1.073 10 L CA 1.873 56.591 54.840 -0.204 0.000 0.748 10 L CB -0.425 41.400 42.059 -0.390 0.000 0.891 10 L HN 0.697 nan 8.230 nan 0.000 0.431 11 E N -0.958 119.211 120.200 -0.052 0.000 2.516 11 E HA -0.201 4.135 4.350 -0.022 0.000 0.199 11 E C 1.087 177.770 176.600 0.138 0.000 1.069 11 E CA 0.711 57.197 56.400 0.144 0.000 0.876 11 E CB -1.053 28.720 29.700 0.123 0.000 0.843 11 E HN 0.757 nan 8.360 nan 0.000 0.530 12 N N 0.692 119.442 118.700 0.084 0.000 2.236 12 N HA -0.040 4.686 4.740 -0.022 0.000 0.196 12 N C -0.261 175.298 175.510 0.081 0.000 1.114 12 N CA -0.113 52.979 53.050 0.069 0.000 0.859 12 N CB 0.418 38.927 38.487 0.037 0.000 0.982 12 N HN -0.008 nan 8.380 nan 0.000 0.493 13 Q N 1.727 121.597 119.800 0.117 0.000 2.295 13 Q HA 0.034 4.360 4.340 -0.022 0.000 0.259 13 Q C 1.028 177.114 176.000 0.144 0.000 0.976 13 Q CA -0.228 55.648 55.803 0.122 0.000 0.923 13 Q CB 1.990 30.808 28.738 0.135 0.000 1.185 13 Q HN 0.256 nan 8.270 nan 0.000 0.410 14 L N 3.577 124.852 121.223 0.086 0.000 2.131 14 L HA -0.211 4.116 4.340 -0.022 0.000 0.210 14 L C 1.863 178.767 176.870 0.056 0.000 1.092 14 L CA 2.259 57.134 54.840 0.059 0.000 0.759 14 L CB -0.596 41.483 42.059 0.034 0.000 0.903 14 L HN 0.685 nan 8.230 nan 0.000 0.435 15 S N -0.921 114.825 115.700 0.076 0.000 2.355 15 S HA -0.256 4.201 4.470 -0.022 0.000 0.222 15 S C 2.089 176.757 174.600 0.112 0.000 1.031 15 S CA 1.271 59.513 58.200 0.069 0.000 0.993 15 S CB -1.460 61.777 63.200 0.062 0.000 0.859 15 S HN 0.534 nan 8.310 nan 0.000 0.453 16 F N 2.600 122.584 119.950 0.056 0.000 2.146 16 F HA 0.093 4.607 4.527 -0.023 0.000 0.298 16 F C 1.961 177.812 175.800 0.085 0.000 1.096 16 F CA 1.110 59.167 58.000 0.096 0.000 1.275 16 F CB -0.328 38.713 39.000 0.068 0.000 1.008 16 F HN 0.113 nan 8.300 nan 0.000 0.480 17 L N 0.113 121.220 121.223 -0.193 0.000 2.042 17 L HA -0.261 4.066 4.340 -0.022 0.000 0.210 17 L C 2.477 179.199 176.870 -0.247 0.000 1.076 17 L CA 1.304 55.984 54.840 -0.268 0.000 0.749 17 L CB -0.802 41.234 42.059 -0.038 0.000 0.893 17 L HN 0.284 nan 8.230 nan 0.000 0.432 18 L N -1.701 119.445 121.223 -0.128 0.000 2.056 18 L HA -0.263 4.063 4.340 -0.022 0.000 0.207 18 L C 2.561 179.380 176.870 -0.086 0.000 1.078 18 L CA 1.498 56.289 54.840 -0.082 0.000 0.749 18 L CB -0.609 41.431 42.059 -0.032 0.000 0.901 18 L HN 0.213 nan 8.230 nan 0.000 0.433 19 Y N 0.335 120.500 120.300 -0.225 0.000 2.163 19 Y HA -0.249 4.293 4.550 -0.013 0.000 0.288 19 Y C 2.543 178.284 175.900 -0.264 0.000 1.136 19 Y CA 1.337 59.315 58.100 -0.204 0.000 1.147 19 Y CB -0.073 38.302 38.460 -0.142 0.000 0.987 19 Y HN 0.104 nan 8.280 nan 0.000 0.509 20 A N -0.097 122.325 122.820 -0.664 0.000 1.865 20 A HA -0.234 4.072 4.320 -0.022 0.000 0.217 20 A C 2.345 179.665 177.584 -0.440 0.000 1.191 20 A CA 2.264 53.886 52.037 -0.692 0.000 0.623 20 A CB -1.354 17.121 19.000 -0.874 0.000 0.826 20 A HN 0.524 nan 8.150 nan 0.000 0.444 21 S N -0.354 115.145 115.700 -0.335 0.000 2.402 21 S HA -0.181 4.275 4.470 -0.022 0.000 0.233 21 S C 2.286 176.778 174.600 -0.180 0.000 1.030 21 S CA 1.488 59.567 58.200 -0.202 0.000 1.003 21 S CB -0.428 62.687 63.200 -0.142 0.000 0.813 21 S HN 0.744 nan 8.310 nan 0.000 0.477 22 S N 1.394 116.968 115.700 -0.209 0.000 2.348 22 S HA -0.125 4.332 4.470 -0.022 0.000 0.221 22 S C 2.103 176.566 174.600 -0.228 0.000 1.033 22 S CA 0.840 58.938 58.200 -0.169 0.000 1.010 22 S CB -0.186 62.946 63.200 -0.113 0.000 0.891 22 S HN 0.332 nan 8.310 nan 0.000 0.442 23 R N 0.998 121.292 120.500 -0.343 0.000 2.070 23 R HA 0.002 4.328 4.340 -0.022 0.000 0.233 23 R C 2.332 178.506 176.300 -0.210 0.000 1.137 23 R CA 1.460 57.375 56.100 -0.308 0.000 0.945 23 R CB -1.139 28.923 30.300 -0.396 0.000 0.845 23 R HN 0.514 nan 8.270 nan 0.000 0.430 24 E N 0.442 120.529 120.200 -0.189 0.000 2.085 24 E HA -0.162 4.175 4.350 -0.022 0.000 0.194 24 E C 2.056 178.604 176.600 -0.086 0.000 0.994 24 E CA 1.010 57.337 56.400 -0.122 0.000 0.801 24 E CB -0.221 29.413 29.700 -0.110 0.000 0.743 24 E HN 0.281 nan 8.360 nan 0.000 0.453 25 M N 0.369 119.922 119.600 -0.079 0.000 2.067 25 M HA -0.131 4.335 4.480 -0.022 0.000 0.260 25 M C 2.307 178.636 176.300 0.049 0.000 1.069 25 M CA 1.418 56.714 55.300 -0.006 0.000 1.117 25 M CB -0.886 31.727 32.600 0.022 0.000 1.334 25 M HN 0.088 nan 8.290 nan 0.000 0.407 26 T N 0.661 115.140 114.554 -0.126 0.000 2.597 26 T HA -0.217 4.119 4.350 -0.022 0.000 0.267 26 T C 1.719 176.365 174.700 -0.090 0.000 1.053 26 T CA 1.525 63.410 62.100 -0.359 0.000 1.165 26 T CB -0.355 68.149 68.868 -0.607 0.000 0.863 26 T HN 0.352 nan 8.240 nan 0.000 0.427 27 K N 0.514 120.860 120.400 -0.091 0.000 2.366 27 K HA -0.155 4.152 4.320 -0.022 0.000 0.202 27 K C 2.211 178.821 176.600 0.016 0.000 1.045 27 K CA 0.930 57.196 56.287 -0.035 0.000 0.934 27 K CB -0.134 32.336 32.500 -0.050 0.000 0.746 27 K HN 0.223 nan 8.250 nan 0.000 0.470 28 Q N -0.864 118.961 119.800 0.042 0.000 2.482 28 Q HA -0.059 4.268 4.340 -0.022 0.000 0.209 28 Q C 0.515 176.461 176.000 -0.090 0.000 0.961 28 Q CA 0.932 56.716 55.803 -0.032 0.000 0.945 28 Q CB 0.172 28.860 28.738 -0.083 0.000 1.012 28 Q HN 0.353 nan 8.270 nan 0.000 0.515 29 Y N -1.205 119.047 120.300 -0.079 0.000 2.396 29 Y HA 0.095 4.631 4.550 -0.024 0.000 0.292 29 Y C 1.913 177.785 175.900 -0.047 0.000 1.128 29 Y CA 0.262 58.327 58.100 -0.059 0.000 1.194 29 Y CB 0.139 38.597 38.460 -0.002 0.000 1.124 29 Y HN -0.108 nan 8.280 nan 0.000 0.543 30 K N 0.358 120.833 120.400 0.126 0.000 2.108 30 K HA -0.254 4.053 4.320 -0.022 0.000 0.219 30 K C -0.773 175.847 176.600 0.033 0.000 1.054 30 K CA 2.489 58.816 56.287 0.067 0.000 0.945 30 K CB -1.747 30.776 32.500 0.039 0.000 0.728 30 K HN 0.270 nan 8.250 nan 0.000 0.462 31 P HA -0.136 nan 4.420 nan 0.000 0.215 31 P C 1.392 178.682 177.300 -0.018 0.000 1.157 31 P CA 1.191 64.283 63.100 -0.013 0.000 0.868 31 P CB 0.031 31.712 31.700 -0.033 0.000 0.788 32 L N -1.999 119.201 121.223 -0.039 0.000 2.179 32 L HA -0.037 4.289 4.340 -0.022 0.000 0.208 32 L C 2.344 179.202 176.870 -0.021 0.000 1.096 32 L CA 1.487 56.298 54.840 -0.048 0.000 0.779 32 L CB -1.399 40.596 42.059 -0.106 0.000 0.922 32 L HN -0.069 nan 8.230 nan 0.000 0.443 33 L N -0.964 120.260 121.223 0.002 0.000 2.270 33 L HA -0.074 4.253 4.340 -0.022 0.000 0.210 33 L C 1.834 178.730 176.870 0.043 0.000 1.104 33 L CA 0.376 55.231 54.840 0.026 0.000 0.804 33 L CB -0.468 41.624 42.059 0.054 0.000 0.937 33 L HN 0.190 nan 8.230 nan 0.000 0.450 34 D N 0.677 121.098 120.400 0.036 0.000 2.221 34 D HA -0.163 4.463 4.640 -0.022 0.000 0.204 34 D C 2.095 178.413 176.300 0.031 0.000 0.982 34 D CA 1.053 55.074 54.000 0.033 0.000 0.857 34 D CB 0.048 40.863 40.800 0.025 0.000 0.934 34 D HN 0.273 nan 8.370 nan 0.000 0.475 35 K N -0.058 120.358 120.400 0.026 0.000 2.097 35 K HA 0.023 4.329 4.320 -0.022 0.000 0.205 35 K C 1.843 178.466 176.600 0.039 0.000 1.050 35 K CA 0.591 56.894 56.287 0.026 0.000 0.938 35 K CB 0.030 32.541 32.500 0.018 0.000 0.718 35 K HN 0.217 nan 8.250 nan 0.000 0.442 36 L N 0.712 121.968 121.223 0.054 0.000 2.591 36 L HA 0.070 4.396 4.340 -0.022 0.000 0.228 36 L C 0.509 177.424 176.870 0.075 0.000 1.133 36 L CA -0.035 54.851 54.840 0.077 0.000 0.880 36 L CB -0.385 41.744 42.059 0.117 0.000 1.033 36 L HN 0.288 nan 8.230 nan 0.000 0.450 37 N N -0.278 118.458 118.700 0.060 0.000 2.884 37 N HA -0.217 4.510 4.740 -0.022 0.000 0.210 37 N C 0.512 176.059 175.510 0.061 0.000 0.941 37 N CA 1.171 54.253 53.050 0.053 0.000 1.131 37 N CB -0.863 37.653 38.487 0.048 0.000 0.965 37 N HN 0.232 nan 8.380 nan 0.000 0.591 38 I N 2.179 122.797 120.570 0.081 0.000 2.932 38 I HA -0.075 4.082 4.170 -0.022 0.000 0.295 38 I C 1.602 177.772 176.117 0.088 0.000 1.227 38 I CA 0.798 62.153 61.300 0.092 0.000 1.429 38 I CB 0.378 38.466 38.000 0.146 0.000 1.339 38 I HN 0.244 nan 8.210 nan 0.000 0.589 39 T N 1.752 116.356 114.554 0.082 0.000 2.910 39 T HA 0.198 4.534 4.350 -0.022 0.000 0.279 39 T C 0.746 175.520 174.700 0.124 0.000 0.989 39 T CA -0.363 61.795 62.100 0.097 0.000 0.968 39 T CB 0.962 69.876 68.868 0.078 0.000 1.135 39 T HN 0.544 nan 8.240 nan 0.000 0.562 40 Y N 1.922 122.230 120.300 0.014 0.000 2.089 40 Y HA 0.122 4.663 4.550 -0.014 0.000 0.282 40 Y C -0.982 174.930 175.900 0.020 0.000 1.139 40 Y CA 1.287 59.374 58.100 -0.021 0.000 1.123 40 Y CB -1.586 36.807 38.460 -0.111 0.000 0.980 40 Y HN 0.485 nan 8.280 nan 0.000 0.493 41 P HA -0.196 nan 4.420 nan 0.000 0.216 41 P C 1.185 178.392 177.300 -0.155 0.000 1.150 41 P CA 2.397 65.416 63.100 -0.135 0.000 0.837 41 P CB -0.144 31.553 31.700 -0.004 0.000 0.786 42 Q N -2.091 117.662 119.800 -0.078 0.000 2.167 42 Q HA -0.199 4.127 4.340 -0.022 0.000 0.202 42 Q C 2.069 177.998 176.000 -0.118 0.000 0.970 42 Q CA 1.203 56.958 55.803 -0.080 0.000 0.855 42 Q CB -0.704 28.022 28.738 -0.020 0.000 0.911 42 Q HN 0.393 nan 8.270 nan 0.000 0.438 43 Y N 1.405 121.570 120.300 -0.227 0.000 2.200 43 Y HA -0.173 4.369 4.550 -0.013 0.000 0.290 43 Y C 1.895 177.606 175.900 -0.314 0.000 1.137 43 Y CA 1.095 59.062 58.100 -0.221 0.000 1.163 43 Y CB -0.001 38.371 38.460 -0.146 0.000 0.988 43 Y HN -0.024 nan 8.280 nan 0.000 0.518 44 L N -0.078 120.866 121.223 -0.465 0.000 2.046 44 L HA -0.223 4.104 4.340 -0.022 0.000 0.208 44 L C 2.846 179.482 176.870 -0.390 0.000 1.077 44 L CA 1.163 55.719 54.840 -0.473 0.000 0.747 44 L CB -1.128 40.692 42.059 -0.398 0.000 0.896 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 A N -0.082 122.545 122.820 -0.320 0.000 1.940 45 A HA -0.213 4.093 4.320 -0.022 0.000 0.219 45 A C 2.186 179.519 177.584 -0.418 0.000 1.176 45 A CA 1.499 53.368 52.037 -0.279 0.000 0.631 45 A CB -0.599 18.278 19.000 -0.206 0.000 0.814 45 A HN 0.270 nan 8.150 nan 0.000 0.446 46 L N -0.355 120.509 121.223 -0.598 0.000 2.083 46 L HA -0.092 4.235 4.340 -0.022 0.000 0.209 46 L C 2.409 178.492 176.870 -1.312 0.000 1.083 46 L CA 1.440 55.630 54.840 -1.083 0.000 0.752 46 L CB -0.736 40.587 42.059 -1.226 0.000 0.899 46 L HN 0.405 nan 8.230 nan 0.000 0.433 47 L N -1.895 118.820 121.223 -0.846 0.000 2.141 47 L HA -0.217 4.110 4.340 -0.022 0.000 0.209 47 L C 2.428 179.133 176.870 -0.276 0.000 1.094 47 L CA 0.759 55.362 54.840 -0.395 0.000 0.763 47 L CB -0.389 41.465 42.059 -0.343 0.000 0.908 47 L HN 0.264 nan 8.230 nan 0.000 0.437 48 L N -0.479 120.567 121.223 -0.297 0.000 2.072 48 L HA -0.192 4.135 4.340 -0.022 0.000 0.205 48 L C 2.415 179.173 176.870 -0.186 0.000 1.079 48 L CA 1.185 55.925 54.840 -0.167 0.000 0.752 48 L CB -0.086 41.922 42.059 -0.085 0.000 0.906 48 L HN 0.290 nan 8.230 nan 0.000 0.436 49 L N -1.936 119.117 121.223 -0.282 0.000 2.109 49 L HA -0.180 4.147 4.340 -0.022 0.000 0.207 49 L C 2.226 179.010 176.870 -0.144 0.000 1.086 49 L CA 0.711 55.413 54.840 -0.229 0.000 0.760 49 L CB -0.520 41.356 42.059 -0.306 0.000 0.910 49 L HN 0.413 nan 8.230 nan 0.000 0.437 50 W N 0.598 121.830 121.300 -0.115 0.000 2.611 50 W HA -0.082 4.562 4.660 -0.026 0.000 0.251 50 W C 2.284 178.717 176.519 -0.144 0.000 1.265 50 W CA 0.787 58.069 57.345 -0.105 0.000 1.295 50 W CB -0.352 29.048 29.460 -0.100 0.000 1.129 50 W HN 0.384 nan 8.180 nan 0.000 0.630 51 E N -0.845 119.315 120.200 -0.067 0.000 2.162 51 E HA -0.081 4.256 4.350 -0.022 0.000 0.193 51 E C 0.971 177.358 176.600 -0.356 0.000 0.953 51 E CA 0.798 57.027 56.400 -0.284 0.000 0.849 51 E CB -0.056 29.323 29.700 -0.536 0.000 0.810 51 E HN 0.279 nan 8.360 nan 0.000 0.470 52 H N -0.701 118.375 119.070 0.010 0.000 2.755 52 H HA 0.238 4.780 4.556 -0.022 0.000 0.273 52 H C 0.517 175.845 175.328 -0.000 0.000 1.055 52 H CA 0.203 56.252 56.048 0.001 0.000 1.191 52 H CB 0.892 30.645 29.762 -0.015 0.000 1.536 52 H HN 0.049 nan 8.280 nan 0.000 0.529 53 E N 0.063 120.306 120.200 0.072 0.000 4.876 53 E HA -0.226 4.110 4.350 -0.022 0.000 0.174 53 E C -0.085 176.536 176.600 0.035 0.000 1.304 53 E CA 2.093 58.523 56.400 0.050 0.000 2.277 53 E CB -0.998 28.734 29.700 0.054 0.000 1.860 53 E HN 0.404 nan 8.360 nan 0.000 0.382 54 T N 0.608 115.191 114.554 0.047 0.000 2.881 54 T HA 0.750 5.087 4.350 -0.022 0.000 0.290 54 T C -0.324 174.386 174.700 0.015 0.000 1.000 54 T CA -0.461 61.651 62.100 0.021 0.000 0.978 54 T CB 1.266 70.142 68.868 0.013 0.000 0.997 54 T HN 0.101 nan 8.240 nan 0.000 0.443 55 L N 2.313 123.533 121.223 -0.005 0.000 2.472 55 L HA 0.555 4.882 4.340 -0.022 0.000 0.260 55 L C 0.692 177.544 176.870 -0.031 0.000 0.963 55 L CA -1.190 53.636 54.840 -0.023 0.000 0.829 55 L CB 2.617 44.664 42.059 -0.020 0.000 1.348 55 L HN 0.746 nan 8.230 nan 0.000 0.408 56 T N -1.549 112.981 114.554 -0.039 0.000 2.813 56 T HA 0.206 4.542 4.350 -0.022 0.000 0.297 56 T C 1.092 175.769 174.700 -0.039 0.000 1.036 56 T CA -0.624 61.455 62.100 -0.036 0.000 1.044 56 T CB 1.255 70.100 68.868 -0.039 0.000 0.993 56 T HN 0.263 nan 8.240 nan 0.000 0.535 57 V N 1.487 121.379 119.914 -0.036 0.000 2.667 57 V HA -0.034 4.072 4.120 -0.022 0.000 0.252 57 V C 2.746 178.814 176.094 -0.043 0.000 1.065 57 V CA 1.927 64.205 62.300 -0.037 0.000 1.083 57 V CB -1.002 30.803 31.823 -0.031 0.000 0.692 57 V HN 1.014 nan 8.190 nan 0.000 0.468 58 K N 0.759 121.133 120.400 -0.044 0.000 1.985 58 K HA -0.202 4.104 4.320 -0.022 0.000 0.210 58 K C 2.214 178.776 176.600 -0.063 0.000 1.047 58 K CA 1.688 57.944 56.287 -0.051 0.000 0.932 58 K CB -0.173 32.297 32.500 -0.049 0.000 0.716 58 K HN 0.319 nan 8.250 nan 0.000 0.439 59 K N 0.095 120.455 120.400 -0.065 0.000 2.147 59 K HA -0.162 4.144 4.320 -0.022 0.000 0.205 59 K C 2.190 178.748 176.600 -0.071 0.000 1.049 59 K CA 1.595 57.837 56.287 -0.076 0.000 0.936 59 K CB -0.146 32.304 32.500 -0.083 0.000 0.722 59 K HN 0.201 nan 8.250 nan 0.000 0.446 60 M N 0.309 119.874 119.600 -0.059 0.000 2.073 60 M HA -0.150 4.317 4.480 -0.022 0.000 0.258 60 M C 1.961 178.226 176.300 -0.059 0.000 1.070 60 M CA 2.154 57.422 55.300 -0.054 0.000 1.103 60 M CB -0.390 32.180 32.600 -0.051 0.000 1.321 60 M HN 0.197 nan 8.290 nan 0.000 0.405 61 G N -1.609 107.155 108.800 -0.061 0.000 2.494 61 G HA2 -0.117 3.830 3.960 -0.022 0.000 0.216 61 G HA3 -0.117 3.830 3.960 -0.022 0.000 0.216 61 G C 1.292 176.126 174.900 -0.110 0.000 1.140 61 G CA 0.600 45.663 45.100 -0.062 0.000 0.801 61 G HN 0.562 nan 8.290 nan 0.000 0.536 62 E N 0.713 120.839 120.200 -0.123 0.000 2.013 62 E HA -0.168 4.169 4.350 -0.022 0.000 0.202 62 E C 1.540 177.971 176.600 -0.281 0.000 1.018 62 E CA 1.140 57.430 56.400 -0.182 0.000 0.834 62 E CB -0.128 29.493 29.700 -0.132 0.000 0.770 62 E HN 0.628 nan 8.360 nan 0.000 0.459 63 Q N 0.167 119.867 119.800 -0.166 0.000 2.681 63 Q HA 0.254 4.581 4.340 -0.022 0.000 0.222 63 Q C -0.254 175.723 176.000 -0.039 0.000 1.258 63 Q CA -0.031 55.703 55.803 -0.115 0.000 1.014 63 Q CB 1.254 29.983 28.738 -0.015 0.000 1.384 63 Q HN 0.255 nan 8.270 nan 0.000 0.570 64 L N 1.549 122.756 121.223 -0.027 0.000 5.141 64 L HA 0.005 4.331 4.340 -0.022 0.000 0.545 64 L C -0.952 176.073 176.870 0.257 0.000 0.710 64 L CA 0.258 55.169 54.840 0.119 0.000 2.339 64 L CB -0.289 41.778 42.059 0.014 0.000 2.242 64 L HN 0.569 nan 8.230 nan 0.000 0.555 65 Y N 0.012 120.324 120.300 0.021 0.000 3.078 65 Y HA -0.187 4.351 4.550 -0.021 0.000 0.202 65 Y C -0.115 175.796 175.900 0.018 0.000 1.322 65 Y CA 0.755 58.869 58.100 0.024 0.000 1.118 65 Y CB -1.848 36.629 38.460 0.028 0.000 1.343 65 Y HN 0.084 nan 8.280 nan 0.000 0.499 66 L N 1.341 122.611 121.223 0.078 0.000 2.341 66 L HA 0.426 4.752 4.340 -0.022 0.000 0.278 66 L C 0.182 177.068 176.870 0.027 0.000 1.005 66 L CA -1.153 53.721 54.840 0.057 0.000 0.818 66 L CB 1.627 43.707 42.059 0.034 0.000 1.259 66 L HN 0.247 nan 8.230 nan 0.000 0.418 67 D N 0.274 120.693 120.400 0.032 0.000 2.339 67 D HA 0.014 4.641 4.640 -0.022 0.000 0.245 67 D C 1.072 177.377 176.300 0.008 0.000 1.115 67 D CA -0.493 53.518 54.000 0.018 0.000 0.917 67 D CB 1.369 42.182 40.800 0.022 0.000 1.192 67 D HN 0.382 nan 8.370 nan 0.000 0.428 68 S N 1.196 116.896 115.700 0.001 0.000 2.441 68 S HA -0.164 4.293 4.470 -0.022 0.000 0.242 68 S C 1.928 176.529 174.600 0.001 0.000 1.018 68 S CA 1.600 59.798 58.200 -0.003 0.000 0.988 68 S CB -0.965 62.232 63.200 -0.005 0.000 0.778 68 S HN 0.665 nan 8.310 nan 0.000 0.498 69 G N 0.044 108.848 108.800 0.006 0.000 2.403 69 G HA2 -0.109 3.837 3.960 -0.022 0.000 0.216 69 G HA3 -0.109 3.837 3.960 -0.022 0.000 0.216 69 G C 1.382 176.289 174.900 0.011 0.000 1.154 69 G CA 1.341 46.446 45.100 0.009 0.000 0.784 69 G HN 0.700 nan 8.290 nan 0.000 0.538 70 T N -2.131 112.432 114.554 0.015 0.000 3.134 70 T HA 0.416 4.753 4.350 -0.022 0.000 0.260 70 T C 1.733 176.439 174.700 0.010 0.000 1.027 70 T CA -0.238 61.873 62.100 0.018 0.000 0.913 70 T CB 0.321 69.207 68.868 0.030 0.000 1.046 70 T HN 0.139 nan 8.240 nan 0.000 0.553 71 L N 0.253 121.477 121.223 0.003 0.000 2.362 71 L HA 0.165 4.492 4.340 -0.022 0.000 0.204 71 L C 2.524 179.388 176.870 -0.011 0.000 1.060 71 L CA 0.673 55.508 54.840 -0.008 0.000 0.827 71 L CB -0.083 41.969 42.059 -0.011 0.000 1.027 71 L HN 0.256 nan 8.230 nan 0.000 0.474 72 T N 0.637 115.187 114.554 -0.007 0.000 2.737 72 T HA -0.069 4.268 4.350 -0.022 0.000 0.265 72 T C -0.845 173.852 174.700 -0.005 0.000 1.038 72 T CA 1.175 63.270 62.100 -0.008 0.000 1.144 72 T CB -1.014 67.851 68.868 -0.005 0.000 0.866 72 T HN 0.213 nan 8.240 nan 0.000 0.434 73 P HA 0.016 nan 4.420 nan 0.000 0.218 73 P C 1.723 179.023 177.300 -0.001 0.000 1.149 73 P CA 0.824 63.925 63.100 0.002 0.000 0.817 73 P CB -0.095 31.609 31.700 0.007 0.000 0.785 74 M N -1.026 118.572 119.600 -0.004 0.000 2.059 74 M HA -0.160 4.306 4.480 -0.022 0.000 0.259 74 M C 1.540 177.829 176.300 -0.018 0.000 1.072 74 M CA 1.905 57.199 55.300 -0.010 0.000 1.117 74 M CB -0.677 31.913 32.600 -0.017 0.000 1.320 74 M HN -0.125 nan 8.290 nan 0.000 0.408 75 L N 0.363 121.573 121.223 -0.022 0.000 2.042 75 L HA -0.208 4.119 4.340 -0.022 0.000 0.210 75 L C 2.301 179.161 176.870 -0.016 0.000 1.076 75 L CA 1.764 56.588 54.840 -0.026 0.000 0.749 75 L CB -1.672 40.371 42.059 -0.027 0.000 0.893 75 L HN 0.224 nan 8.230 nan 0.000 0.432 76 K N 0.013 120.407 120.400 -0.010 0.000 2.074 76 K HA -0.178 4.128 4.320 -0.022 0.000 0.209 76 K C 2.248 178.847 176.600 -0.002 0.000 1.048 76 K CA 1.460 57.744 56.287 -0.005 0.000 0.926 76 K CB -0.117 32.382 32.500 -0.002 0.000 0.713 76 K HN 0.228 nan 8.250 nan 0.000 0.444 77 R N -0.849 119.650 120.500 -0.002 0.000 2.090 77 R HA 0.061 4.388 4.340 -0.022 0.000 0.228 77 R C 2.385 178.686 176.300 0.002 0.000 1.110 77 R CA 1.433 57.535 56.100 0.003 0.000 0.973 77 R CB -0.195 30.109 30.300 0.007 0.000 0.869 77 R HN 0.182 nan 8.270 nan 0.000 0.440 78 M N 0.421 120.017 119.600 -0.007 0.000 2.175 78 M HA -0.148 4.318 4.480 -0.022 0.000 0.264 78 M C 1.882 178.179 176.300 -0.005 0.000 1.063 78 M CA 1.598 56.892 55.300 -0.010 0.000 1.119 78 M CB -0.063 32.518 32.600 -0.031 0.000 1.377 78 M HN 0.155 nan 8.290 nan 0.000 0.415 79 E N 0.097 120.294 120.200 -0.007 0.000 2.051 79 E HA -0.236 4.101 4.350 -0.022 0.000 0.192 79 E C 2.037 178.639 176.600 0.003 0.000 0.991 79 E CA 1.289 57.687 56.400 -0.003 0.000 0.799 79 E CB -0.167 29.531 29.700 -0.004 0.000 0.748 79 E HN 0.615 nan 8.360 nan 0.000 0.449 80 Q N 0.611 120.413 119.800 0.005 0.000 2.061 80 Q HA -0.220 4.107 4.340 -0.022 0.000 0.204 80 Q C 2.161 178.168 176.000 0.012 0.000 0.984 80 Q CA 1.316 57.124 55.803 0.008 0.000 0.846 80 Q CB -0.201 28.542 28.738 0.008 0.000 0.902 80 Q HN 0.352 nan 8.270 nan 0.000 0.421 81 Q N -0.558 119.251 119.800 0.014 0.000 2.364 81 Q HA -0.060 4.267 4.340 -0.022 0.000 0.209 81 Q C 0.782 176.795 176.000 0.023 0.000 0.977 81 Q CA 0.680 56.495 55.803 0.021 0.000 0.885 81 Q CB 0.102 28.855 28.738 0.026 0.000 0.941 81 Q HN 0.613 nan 8.270 nan 0.000 0.464 82 G N 0.440 109.250 108.800 0.018 0.000 2.171 82 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.238 82 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.238 82 G C 0.406 175.321 174.900 0.024 0.000 1.039 82 G CA 0.167 45.278 45.100 0.019 0.000 0.759 82 G HN 0.317 nan 8.290 nan 0.000 0.501 83 L N -0.766 120.468 121.223 0.018 0.000 2.354 83 L HA 0.428 4.754 4.340 -0.022 0.000 0.212 83 L C 1.774 178.643 176.870 -0.001 0.000 1.091 83 L CA 1.019 55.870 54.840 0.019 0.000 0.828 83 L CB -0.231 41.833 42.059 0.008 0.000 0.973 83 L HN 0.631 nan 8.230 nan 0.000 0.461 84 I N -4.349 116.215 120.570 -0.011 0.000 3.516 84 I HA 0.667 4.824 4.170 -0.022 0.000 0.307 84 I C -0.990 175.121 176.117 -0.009 0.000 1.157 84 I CA -0.619 60.670 61.300 -0.019 0.000 0.983 84 I CB 2.446 40.423 38.000 -0.038 0.000 1.351 84 I HN -0.353 nan 8.210 nan 0.000 0.484 85 T N 0.675 115.222 114.554 -0.011 0.000 3.193 85 T HA 0.408 4.744 4.350 -0.022 0.000 0.332 85 T C -0.648 174.046 174.700 -0.010 0.000 1.208 85 T CA -0.741 61.355 62.100 -0.007 0.000 1.080 85 T CB 1.918 70.785 68.868 -0.001 0.000 1.180 85 T HN 0.558 nan 8.240 nan 0.000 0.469 86 R N 1.561 122.056 120.500 -0.010 0.000 2.541 86 R HA 0.764 5.091 4.340 -0.022 0.000 0.263 86 R C -0.325 175.970 176.300 -0.008 0.000 1.112 86 R CA -1.019 55.075 56.100 -0.011 0.000 1.170 86 R CB 0.725 31.018 30.300 -0.011 0.000 1.167 86 R HN 0.540 nan 8.270 nan 0.000 0.582 87 K N 1.048 121.443 120.400 -0.009 0.000 2.545 87 K HA 0.039 4.346 4.320 -0.022 0.000 0.287 87 K C -1.367 175.228 176.600 -0.009 0.000 1.074 87 K CA -0.449 55.833 56.287 -0.008 0.000 1.048 87 K CB 1.386 33.883 32.500 -0.006 0.000 1.384 87 K HN 0.548 nan 8.250 nan 0.000 0.440 88 R N 2.231 122.726 120.500 -0.008 0.000 2.570 88 R HA 0.037 4.364 4.340 -0.022 0.000 0.277 88 R C -0.238 176.056 176.300 -0.009 0.000 1.039 88 R CA 0.399 56.494 56.100 -0.009 0.000 1.065 88 R CB 0.802 31.098 30.300 -0.008 0.000 0.964 88 R HN 0.590 nan 8.270 nan 0.000 0.428 89 S N 2.087 117.780 115.700 -0.011 0.000 2.516 89 S HA -0.025 4.432 4.470 -0.022 0.000 0.282 89 S C 0.903 175.497 174.600 -0.009 0.000 1.286 89 S CA -0.303 57.890 58.200 -0.011 0.000 1.066 89 S CB 1.131 64.323 63.200 -0.013 0.000 0.884 89 S HN 0.701 nan 8.310 nan 0.000 0.491 90 E N 2.569 122.764 120.200 -0.008 0.000 2.285 90 E HA -0.029 4.308 4.350 -0.022 0.000 0.194 90 E C 1.754 178.350 176.600 -0.007 0.000 0.997 90 E CA 0.668 57.064 56.400 -0.007 0.000 0.845 90 E CB 0.031 29.728 29.700 -0.005 0.000 0.782 90 E HN 0.763 nan 8.360 nan 0.000 0.491 91 E N 0.476 120.671 120.200 -0.009 0.000 2.285 91 E HA -0.118 4.219 4.350 -0.022 0.000 0.194 91 E C -0.437 176.157 176.600 -0.010 0.000 0.997 91 E CA 0.822 57.217 56.400 -0.009 0.000 0.845 91 E CB 0.339 30.033 29.700 -0.010 0.000 0.782 91 E HN 0.064 nan 8.360 nan 0.000 0.491 92 D N -0.156 120.238 120.400 -0.011 0.000 2.362 92 D HA 0.058 4.684 4.640 -0.022 0.000 0.232 92 D C -0.053 176.240 176.300 -0.012 0.000 1.329 92 D CA -0.189 53.804 54.000 -0.012 0.000 0.944 92 D CB 0.374 41.166 40.800 -0.014 0.000 1.471 92 D HN -0.093 nan 8.370 nan 0.000 0.533 93 E N 0.940 121.134 120.200 -0.010 0.000 2.339 93 E HA -0.192 4.144 4.350 -0.022 0.000 0.201 93 E C 1.106 177.699 176.600 -0.011 0.000 1.015 93 E CA 0.748 57.142 56.400 -0.010 0.000 0.841 93 E CB 0.217 29.912 29.700 -0.008 0.000 0.754 93 E HN 0.419 nan 8.360 nan 0.000 0.508 94 R N 0.719 121.211 120.500 -0.012 0.000 2.339 94 R HA 0.001 4.328 4.340 -0.022 0.000 0.199 94 R C 0.796 177.087 176.300 -0.016 0.000 1.018 94 R CA 0.358 56.450 56.100 -0.013 0.000 1.036 94 R CB 0.036 30.328 30.300 -0.014 0.000 0.899 94 R HN 0.028 nan 8.270 nan 0.000 0.473 95 S N -1.345 114.346 115.700 -0.016 0.000 2.632 95 S HA 0.607 5.064 4.470 -0.022 0.000 0.289 95 S C -0.564 174.026 174.600 -0.018 0.000 1.115 95 S CA -0.923 57.265 58.200 -0.019 0.000 0.889 95 S CB 2.504 65.691 63.200 -0.022 0.000 1.116 95 S HN -0.151 nan 8.310 nan 0.000 0.486 96 V N 1.885 121.787 119.914 -0.020 0.000 2.531 96 V HA 0.466 4.572 4.120 -0.022 0.000 0.301 96 V C -0.708 175.374 176.094 -0.021 0.000 1.034 96 V CA -0.701 61.588 62.300 -0.018 0.000 0.865 96 V CB 1.462 33.275 31.823 -0.018 0.000 0.995 96 V HN 0.863 nan 8.190 nan 0.000 0.424 97 L N 5.518 126.730 121.223 -0.018 0.000 2.307 97 L HA 0.611 4.937 4.340 -0.022 0.000 0.282 97 L C -0.616 176.243 176.870 -0.018 0.000 1.051 97 L CA -0.462 54.368 54.840 -0.018 0.000 0.804 97 L CB 1.655 43.705 42.059 -0.014 0.000 1.197 97 L HN 0.485 nan 8.230 nan 0.000 0.431 98 I N 2.189 122.746 120.570 -0.021 0.000 2.382 98 I HA 0.217 4.374 4.170 -0.022 0.000 0.285 98 I C 0.133 176.237 176.117 -0.022 0.000 1.007 98 I CA 0.054 61.339 61.300 -0.025 0.000 1.142 98 I CB 1.818 39.796 38.000 -0.036 0.000 1.289 98 I HN 0.547 nan 8.210 nan 0.000 0.453 99 S N 5.737 121.428 115.700 -0.015 0.000 2.722 99 S HA 0.672 5.128 4.470 -0.022 0.000 0.292 99 S C -0.714 173.879 174.600 -0.012 0.000 1.135 99 S CA -0.520 57.675 58.200 -0.008 0.000 1.003 99 S CB 1.483 64.683 63.200 0.001 0.000 1.067 99 S HN 0.424 nan 8.310 nan 0.000 0.546 100 L N 2.864 124.086 121.223 -0.001 0.000 2.322 100 L HA 0.601 4.928 4.340 -0.022 0.000 0.279 100 L C 0.388 177.275 176.870 0.028 0.000 1.036 100 L CA -0.020 54.823 54.840 0.006 0.000 0.807 100 L CB 1.691 43.762 42.059 0.020 0.000 1.226 100 L HN 0.898 nan 8.230 nan 0.000 0.433 101 T N -0.454 114.120 114.554 0.035 0.000 2.881 101 T HA 0.261 4.597 4.350 -0.022 0.000 0.278 101 T C 0.714 175.448 174.700 0.058 0.000 0.982 101 T CA -0.461 61.662 62.100 0.039 0.000 0.989 101 T CB 0.865 69.753 68.868 0.033 0.000 1.058 101 T HN 0.730 nan 8.240 nan 0.000 0.529 102 E N -0.410 119.818 120.200 0.047 0.000 2.478 102 E HA -0.151 4.186 4.350 -0.022 0.000 0.198 102 E C 1.280 177.915 176.600 0.057 0.000 1.046 102 E CA 0.481 56.910 56.400 0.050 0.000 0.870 102 E CB 0.052 29.772 29.700 0.033 0.000 0.818 102 E HN 0.736 nan 8.360 nan 0.000 0.527 103 D N -0.873 119.564 120.400 0.060 0.000 2.240 103 D HA -0.036 4.590 4.640 -0.022 0.000 0.206 103 D C 1.795 178.158 176.300 0.105 0.000 0.963 103 D CA 1.012 55.052 54.000 0.066 0.000 0.863 103 D CB 0.111 40.942 40.800 0.052 0.000 0.973 103 D HN 0.267 nan 8.370 nan 0.000 0.501 104 G N 0.418 109.290 108.800 0.121 0.000 2.464 104 G HA2 0.001 3.947 3.960 -0.022 0.000 0.217 104 G HA3 0.001 3.947 3.960 -0.022 0.000 0.217 104 G C 1.614 176.734 174.900 0.367 0.000 1.138 104 G CA 0.809 46.023 45.100 0.190 0.000 0.793 104 G HN 0.359 nan 8.290 nan 0.000 0.539 105 A N 0.088 123.060 122.820 0.252 0.000 2.021 105 A HA 0.338 4.644 4.320 -0.022 0.000 0.216 105 A C 2.158 179.782 177.584 0.067 0.000 1.163 105 A CA 0.551 52.729 52.037 0.234 0.000 0.676 105 A CB -0.187 18.896 19.000 0.140 0.000 0.818 105 A HN 0.337 nan 8.150 nan 0.000 0.453 106 L N -0.744 120.517 121.223 0.063 0.000 2.492 106 L HA 0.182 4.509 4.340 -0.022 0.000 0.223 106 L C 2.018 178.884 176.870 -0.007 0.000 1.132 106 L CA 0.251 55.093 54.840 0.003 0.000 0.850 106 L CB 0.034 42.104 42.059 0.018 0.000 0.966 106 L HN 0.416 nan 8.230 nan 0.000 0.454 107 L N -0.365 120.902 121.223 0.073 0.000 2.313 107 L HA -0.180 4.146 4.340 -0.022 0.000 0.214 107 L C 2.392 179.226 176.870 -0.059 0.000 1.119 107 L CA 0.872 55.776 54.840 0.108 0.000 0.809 107 L CB -0.137 42.092 42.059 0.285 0.000 0.933 107 L HN 0.265 nan 8.230 nan 0.000 0.449 108 K N 0.078 120.238 120.400 -0.401 0.000 2.209 108 K HA -0.259 4.048 4.320 -0.022 0.000 0.204 108 K C 1.747 178.026 176.600 -0.535 0.000 1.048 108 K CA 1.293 56.923 56.287 -1.095 0.000 0.940 108 K CB 0.178 31.730 32.500 -1.580 0.000 0.729 108 K HN 0.169 nan 8.250 nan 0.000 0.451 109 E N 1.106 121.129 120.200 -0.295 0.000 2.097 109 E HA -0.195 4.142 4.350 -0.022 0.000 0.196 109 E C 1.075 177.598 176.600 -0.128 0.000 1.000 109 E CA 1.808 58.103 56.400 -0.175 0.000 0.804 109 E CB 0.124 29.761 29.700 -0.104 0.000 0.740 109 E HN 0.379 nan 8.360 nan 0.000 0.454 110 K N -1.512 118.830 120.400 -0.096 0.000 2.410 110 K HA 0.384 4.690 4.320 -0.022 0.000 0.200 110 K C 1.122 177.713 176.600 -0.016 0.000 1.023 110 K CA 0.543 56.804 56.287 -0.042 0.000 1.149 110 K CB 1.146 33.642 32.500 -0.007 0.000 0.859 110 K HN 0.042 nan 8.250 nan 0.000 0.514 111 A N 0.973 123.760 122.820 -0.055 0.000 2.108 111 A HA 0.079 4.386 4.320 -0.022 0.000 0.206 111 A C 1.915 179.517 177.584 0.031 0.000 1.212 111 A CA -0.054 52.018 52.037 0.057 0.000 0.843 111 A CB -0.103 18.991 19.000 0.158 0.000 0.902 111 A HN 0.095 nan 8.150 nan 0.000 0.477 112 V N 0.955 120.819 119.914 -0.082 0.000 2.511 112 V HA -0.297 3.810 4.120 -0.022 0.000 0.257 112 V C 1.276 177.366 176.094 -0.006 0.000 1.088 112 V CA 2.792 65.055 62.300 -0.062 0.000 1.098 112 V CB -0.450 31.313 31.823 -0.099 0.000 0.674 112 V HN 0.583 nan 8.190 nan 0.000 0.470 113 D N -1.241 119.159 120.400 -0.000 0.000 2.367 113 D HA 0.136 4.763 4.640 -0.022 0.000 0.207 113 D C 1.985 178.290 176.300 0.008 0.000 1.034 113 D CA 0.304 54.304 54.000 0.000 0.000 0.861 113 D CB 0.261 41.053 40.800 -0.014 0.000 0.943 113 D HN 0.465 nan 8.370 nan 0.000 0.515 114 I N 1.780 122.371 120.570 0.036 0.000 2.151 114 I HA -0.224 3.933 4.170 -0.022 0.000 0.243 114 I C -0.588 175.531 176.117 0.003 0.000 1.080 114 I CA 1.471 62.776 61.300 0.008 0.000 1.339 114 I CB -1.239 36.785 38.000 0.041 0.000 1.039 114 I HN -0.024 nan 8.210 nan 0.000 0.409 115 P HA -0.150 nan 4.420 nan 0.000 0.213 115 P C 1.621 178.931 177.300 0.018 0.000 1.170 115 P CA 1.877 65.028 63.100 0.085 0.000 0.898 115 P CB -0.263 31.510 31.700 0.122 0.000 0.787 116 G N -1.307 107.499 108.800 0.010 0.000 2.440 116 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.218 116 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.218 116 G C 1.463 176.345 174.900 -0.030 0.000 1.154 116 G CA 1.618 46.713 45.100 -0.008 0.000 0.767 116 G HN 0.190 nan 8.290 nan 0.000 0.552 117 T N 1.497 116.024 114.554 -0.045 0.000 2.595 117 T HA -0.097 4.240 4.350 -0.022 0.000 0.264 117 T C 2.380 177.022 174.700 -0.097 0.000 1.058 117 T CA 1.238 63.297 62.100 -0.068 0.000 1.166 117 T CB -0.257 68.563 68.868 -0.080 0.000 0.863 117 T HN 0.236 nan 8.240 nan 0.000 0.415 118 I N 0.863 121.342 120.570 -0.151 0.000 2.264 118 I HA -0.147 4.010 4.170 -0.022 0.000 0.248 118 I C 2.275 178.320 176.117 -0.120 0.000 1.111 118 I CA 1.232 62.406 61.300 -0.210 0.000 1.382 118 I CB -0.494 37.255 38.000 -0.418 0.000 1.060 118 I HN 0.210 nan 8.210 nan 0.000 0.418 119 L N 0.385 121.568 121.223 -0.067 0.000 2.275 119 L HA -0.112 4.215 4.340 -0.022 0.000 0.215 119 L C 2.422 179.272 176.870 -0.032 0.000 1.119 119 L CA 1.189 56.011 54.840 -0.030 0.000 0.790 119 L CB -0.702 41.355 42.059 -0.005 0.000 0.919 119 L HN 0.321 nan 8.230 nan 0.000 0.443 120 G N -0.790 107.985 108.800 -0.043 0.000 2.662 120 G HA2 0.002 3.949 3.960 -0.022 0.000 0.212 120 G HA3 0.002 3.949 3.960 -0.022 0.000 0.212 120 G C 1.469 176.343 174.900 -0.043 0.000 1.141 120 G CA -0.139 44.940 45.100 -0.036 0.000 0.797 120 G HN 0.231 nan 8.290 nan 0.000 0.531 121 L N 1.653 122.840 121.223 -0.061 0.000 2.492 121 L HA 0.067 4.393 4.340 -0.022 0.000 0.223 121 L C 2.723 179.560 176.870 -0.054 0.000 1.132 121 L CA 0.951 55.752 54.840 -0.064 0.000 0.850 121 L CB 0.088 42.092 42.059 -0.091 0.000 0.966 121 L HN 0.349 nan 8.230 nan 0.000 0.454 122 S N -1.651 114.020 115.700 -0.048 0.000 2.593 122 S HA -0.023 4.434 4.470 -0.022 0.000 0.217 122 S C 1.165 175.749 174.600 -0.026 0.000 0.966 122 S CA -0.184 57.995 58.200 -0.035 0.000 0.914 122 S CB 0.110 63.294 63.200 -0.026 0.000 0.776 122 S HN 0.237 nan 8.310 nan 0.000 0.523 123 K N -0.905 119.480 120.400 -0.026 0.000 3.495 123 K HA -0.175 4.131 4.320 -0.022 0.000 0.315 123 K C -0.255 176.337 176.600 -0.014 0.000 1.301 123 K CA 1.254 57.529 56.287 -0.020 0.000 0.985 123 K CB -1.786 30.703 32.500 -0.019 0.000 1.244 123 K HN 0.601 nan 8.250 nan 0.000 0.433 124 Q N 0.177 119.969 119.800 -0.013 0.000 2.256 124 Q HA 0.508 4.835 4.340 -0.022 0.000 0.254 124 Q C -0.456 175.540 176.000 -0.006 0.000 0.916 124 Q CA 0.079 55.878 55.803 -0.008 0.000 0.932 124 Q CB 1.815 30.550 28.738 -0.005 0.000 1.207 124 Q HN 0.185 nan 8.270 nan 0.000 0.426 125 S N 0.812 116.510 115.700 -0.004 0.000 2.685 125 S HA 0.889 5.346 4.470 -0.022 0.000 0.282 125 S C -0.456 174.144 174.600 -0.001 0.000 1.159 125 S CA 0.125 58.323 58.200 -0.003 0.000 0.833 125 S CB 1.054 64.250 63.200 -0.006 0.000 1.151 125 S HN 1.022 nan 8.310 nan 0.000 0.485 126 G N 2.041 110.840 108.800 -0.000 0.000 2.525 126 G HA2 -0.176 3.770 3.960 -0.022 0.000 0.248 126 G HA3 -0.176 3.770 3.960 -0.022 0.000 0.248 126 G C -0.106 174.796 174.900 0.004 0.000 1.238 126 G CA 0.444 45.545 45.100 0.001 0.000 0.926 126 G HN 0.631 nan 8.290 nan 0.000 0.574 127 E N 1.007 121.210 120.200 0.005 0.000 2.478 127 E HA 0.081 4.418 4.350 -0.022 0.000 0.194 127 E C 1.862 178.467 176.600 0.009 0.000 1.045 127 E CA 0.847 57.251 56.400 0.007 0.000 0.868 127 E CB -0.174 29.530 29.700 0.007 0.000 0.885 127 E HN 0.542 nan 8.360 nan 0.000 0.505 128 D N 0.717 121.122 120.400 0.007 0.000 2.144 128 D HA -0.141 4.486 4.640 -0.022 0.000 0.199 128 D C 1.994 178.300 176.300 0.010 0.000 0.984 128 D CA 0.652 54.656 54.000 0.008 0.000 0.834 128 D CB 0.111 40.914 40.800 0.005 0.000 0.955 128 D HN 0.192 nan 8.370 nan 0.000 0.465 129 L N 0.666 121.894 121.223 0.010 0.000 2.131 129 L HA -0.100 4.226 4.340 -0.022 0.000 0.206 129 L C 2.254 179.134 176.870 0.016 0.000 1.087 129 L CA 1.105 55.953 54.840 0.013 0.000 0.767 129 L CB 0.082 42.148 42.059 0.011 0.000 0.917 129 L HN -0.156 nan 8.230 nan 0.000 0.441 130 K N -0.552 119.856 120.400 0.014 0.000 2.097 130 K HA -0.226 4.081 4.320 -0.022 0.000 0.206 130 K C 2.062 178.674 176.600 0.021 0.000 1.049 130 K CA 1.841 58.137 56.287 0.015 0.000 0.933 130 K CB -0.063 32.443 32.500 0.011 0.000 0.717 130 K HN 0.546 nan 8.250 nan 0.000 0.442 131 Q N 0.493 120.305 119.800 0.020 0.000 2.137 131 Q HA -0.095 4.232 4.340 -0.022 0.000 0.198 131 Q C 2.109 178.127 176.000 0.029 0.000 0.960 131 Q CA 0.719 56.536 55.803 0.025 0.000 0.847 131 Q CB -0.351 28.399 28.738 0.020 0.000 0.915 131 Q HN 0.109 nan 8.270 nan 0.000 0.448 132 L N 1.567 122.805 121.223 0.025 0.000 1.971 132 L HA -0.186 4.140 4.340 -0.022 0.000 0.215 132 L C 2.106 178.999 176.870 0.038 0.000 1.072 132 L CA 2.042 56.898 54.840 0.026 0.000 0.758 132 L CB -0.524 41.547 42.059 0.020 0.000 0.889 132 L HN 0.105 nan 8.230 nan 0.000 0.433 133 K N -1.012 119.412 120.400 0.040 0.000 2.009 133 K HA -0.204 4.102 4.320 -0.022 0.000 0.210 133 K C 2.327 178.974 176.600 0.078 0.000 1.049 133 K CA 1.721 58.039 56.287 0.052 0.000 0.929 133 K CB -0.546 31.974 32.500 0.034 0.000 0.714 133 K HN 0.434 nan 8.250 nan 0.000 0.440 134 S N 0.540 116.280 115.700 0.067 0.000 2.359 134 S HA -0.230 4.226 4.470 -0.022 0.000 0.223 134 S C 2.075 176.743 174.600 0.113 0.000 1.039 134 S CA 1.575 59.831 58.200 0.093 0.000 1.042 134 S CB -0.287 62.951 63.200 0.063 0.000 0.915 134 S HN 0.403 nan 8.310 nan 0.000 0.439 135 A N 1.143 124.007 122.820 0.074 0.000 1.902 135 A HA 0.070 4.376 4.320 -0.022 0.000 0.217 135 A C 2.255 179.876 177.584 0.061 0.000 1.181 135 A CA 1.435 53.507 52.037 0.057 0.000 0.623 135 A CB -0.774 18.248 19.000 0.037 0.000 0.818 135 A HN 0.587 nan 8.150 nan 0.000 0.443 136 L N -2.179 119.088 121.223 0.073 0.000 2.083 136 L HA -0.190 4.136 4.340 -0.022 0.000 0.209 136 L C 2.584 179.516 176.870 0.103 0.000 1.083 136 L CA 1.592 56.473 54.840 0.067 0.000 0.752 136 L CB -0.559 41.539 42.059 0.065 0.000 0.899 136 L HN 0.575 nan 8.230 nan 0.000 0.433 137 Y N 0.693 120.998 120.300 0.009 0.000 2.242 137 Y HA -0.224 4.312 4.550 -0.023 0.000 0.291 137 Y C 2.657 178.565 175.900 0.014 0.000 1.137 137 Y CA 1.806 59.914 58.100 0.014 0.000 1.181 137 Y CB -0.477 37.997 38.460 0.024 0.000 0.989 137 Y HN 0.035 nan 8.280 nan 0.000 0.527 138 T N 1.537 116.090 114.554 -0.001 0.000 2.777 138 T HA -0.177 4.160 4.350 -0.022 0.000 0.266 138 T C 2.091 176.734 174.700 -0.096 0.000 1.040 138 T CA 1.410 63.462 62.100 -0.079 0.000 1.141 138 T CB -0.594 68.278 68.868 0.007 0.000 0.868 138 T HN 0.332 nan 8.240 nan 0.000 0.444 139 L N 0.745 121.938 121.223 -0.050 0.000 1.994 139 L HA -0.078 4.249 4.340 -0.022 0.000 0.208 139 L C 2.451 179.269 176.870 -0.086 0.000 1.071 139 L CA 1.581 56.392 54.840 -0.048 0.000 0.745 139 L CB -0.525 41.519 42.059 -0.025 0.000 0.892 139 L HN 0.263 nan 8.230 nan 0.000 0.431 140 L N 0.217 121.375 121.223 -0.108 0.000 2.079 140 L HA -0.236 4.090 4.340 -0.022 0.000 0.210 140 L C 2.518 179.262 176.870 -0.210 0.000 1.081 140 L CA 1.754 56.500 54.840 -0.157 0.000 0.752 140 L CB -0.597 41.397 42.059 -0.107 0.000 0.896 140 L HN 0.264 nan 8.230 nan 0.000 0.433 141 E N -0.907 119.135 120.200 -0.264 0.000 2.107 141 E HA -0.126 4.210 4.350 -0.022 0.000 0.191 141 E C 2.093 178.648 176.600 -0.075 0.000 0.982 141 E CA 1.539 57.807 56.400 -0.220 0.000 0.809 141 E CB -0.438 29.045 29.700 -0.362 0.000 0.756 141 E HN 0.547 nan 8.360 nan 0.000 0.459 142 T N 1.967 116.476 114.554 -0.074 0.000 2.674 142 T HA -0.076 4.261 4.350 -0.022 0.000 0.265 142 T C 1.780 176.486 174.700 0.010 0.000 1.039 142 T CA 0.736 62.820 62.100 -0.026 0.000 1.150 142 T CB -0.223 68.630 68.868 -0.027 0.000 0.864 142 T HN 0.121 nan 8.240 nan 0.000 0.427 143 L N 0.716 121.937 121.223 -0.004 0.000 2.762 143 L HA 0.149 4.476 4.340 -0.022 0.000 0.250 143 L C 0.884 177.842 176.870 0.147 0.000 1.160 143 L CA 0.485 55.343 54.840 0.030 0.000 0.951 143 L CB -0.768 41.279 42.059 -0.021 0.000 1.148 143 L HN 0.408 nan 8.230 nan 0.000 0.424 144 H N 0.000 119.063 119.070 -0.011 0.000 2.539 144 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 144 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 144 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496