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 2ian_1_I DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.143 176.117 0.044 0.000 1.063 1 I CA 0.000 61.321 61.300 0.036 0.000 1.566 1 I CB 0.000 38.019 38.000 0.032 0.000 1.214 2 Q N 2.036 121.868 119.800 0.054 0.000 2.162 2 Q HA 0.766 5.106 4.340 0.000 0.000 0.197 2 Q C -0.953 175.098 176.000 0.086 0.000 1.013 2 Q CA -0.715 55.124 55.803 0.060 0.000 1.040 2 Q CB 2.544 31.314 28.738 0.053 0.000 1.114 2 Q HN 0.428 nan 8.270 nan 0.000 0.547 3 V N 0.743 120.705 119.914 0.080 0.000 2.707 3 V HA 0.192 4.313 4.120 0.000 0.000 0.271 3 V C -1.413 174.732 176.094 0.084 0.000 1.013 3 V CA -0.503 61.850 62.300 0.088 0.000 0.908 3 V CB 1.302 33.147 31.823 0.036 0.000 1.051 3 V HN 0.855 nan 8.190 nan 0.000 0.476 4 E N 3.436 123.690 120.200 0.088 0.000 2.115 4 E HA 0.472 4.822 4.350 0.000 0.000 0.282 4 E C -0.478 176.178 176.600 0.092 0.000 0.987 4 E CA -0.376 56.072 56.400 0.079 0.000 0.797 4 E CB 1.017 30.753 29.700 0.061 0.000 1.086 4 E HN 0.649 nan 8.360 nan 0.000 0.397 5 Q N 2.240 122.099 119.800 0.098 0.000 2.271 5 Q HA 0.318 4.659 4.340 0.000 0.000 0.258 5 Q C -0.700 175.361 176.000 0.101 0.000 0.936 5 Q CA -0.535 55.341 55.803 0.122 0.000 0.909 5 Q CB 2.157 30.980 28.738 0.142 0.000 1.253 5 Q HN 0.386 nan 8.270 nan 0.000 0.440 6 S N 2.265 118.028 115.700 0.103 0.000 2.730 6 S HA 0.523 4.994 4.470 0.000 0.000 0.284 6 S C -2.348 172.290 174.600 0.063 0.000 1.153 6 S CA -1.703 56.537 58.200 0.066 0.000 0.995 6 S CB 0.562 63.789 63.200 0.045 0.000 1.058 6 S HN 0.419 nan 8.310 nan 0.000 0.552 7 P HA -0.060 nan 4.420 nan 0.000 0.261 7 P C -2.269 175.053 177.300 0.036 0.000 1.140 7 P CA -0.462 62.655 63.100 0.028 0.000 0.757 7 P CB -0.457 31.252 31.700 0.016 0.000 0.735 8 P HA -0.127 nan 4.420 nan 0.000 0.218 8 P C 0.062 177.376 177.300 0.024 0.000 1.146 8 P CA 1.657 64.776 63.100 0.032 0.000 0.813 8 P CB 0.258 31.975 31.700 0.028 0.000 0.778 9 D N -0.875 119.538 120.400 0.022 0.000 2.896 9 D HA 0.450 5.090 4.640 0.000 0.000 0.241 9 D C -1.030 175.279 176.300 0.015 0.000 1.188 9 D CA -0.304 53.707 54.000 0.019 0.000 0.879 9 D CB 2.432 43.241 40.800 0.016 0.000 1.553 9 D HN -0.184 nan 8.370 nan 0.000 0.515 10 L N 2.638 123.870 121.223 0.015 0.000 2.516 10 L HA 0.519 4.859 4.340 0.000 0.000 0.267 10 L C -1.742 175.134 176.870 0.010 0.000 0.957 10 L CA -0.365 54.479 54.840 0.006 0.000 0.860 10 L CB 1.685 43.739 42.059 -0.008 0.000 1.265 10 L HN 0.378 nan 8.230 nan 0.000 0.403 11 I N 6.340 126.915 120.570 0.008 0.000 2.439 11 I HA 0.483 4.653 4.170 0.000 0.000 0.285 11 I C -0.931 175.188 176.117 0.003 0.000 1.021 11 I CA -0.401 60.905 61.300 0.010 0.000 1.091 11 I CB 1.612 39.621 38.000 0.015 0.000 1.242 11 I HN 0.446 nan 8.210 nan 0.000 0.439 12 L N 4.377 125.600 121.223 -0.001 0.000 2.309 12 L HA 0.486 4.826 4.340 0.000 0.000 0.261 12 L C -0.310 176.555 176.870 -0.008 0.000 1.021 12 L CA -0.965 53.871 54.840 -0.006 0.000 0.823 12 L CB 2.243 44.294 42.059 -0.014 0.000 1.366 12 L HN 0.449 nan 8.230 nan 0.000 0.423 13 Q N 1.413 121.207 119.800 -0.010 0.000 2.373 13 Q HA 0.112 4.452 4.340 0.000 0.000 0.255 13 Q C -0.682 175.308 176.000 -0.017 0.000 0.980 13 Q CA -0.095 55.700 55.803 -0.015 0.000 0.882 13 Q CB 0.838 29.568 28.738 -0.013 0.000 1.249 13 Q HN 0.456 nan 8.270 nan 0.000 0.438 14 E N 1.885 122.072 120.200 -0.022 0.000 2.442 14 E HA 0.244 4.594 4.350 0.000 0.000 0.262 14 E C 0.505 177.093 176.600 -0.020 0.000 1.004 14 E CA 0.362 56.749 56.400 -0.022 0.000 0.928 14 E CB 0.165 29.848 29.700 -0.028 0.000 0.937 14 E HN 0.844 nan 8.360 nan 0.000 0.446 15 G N 1.677 110.466 108.800 -0.017 0.000 2.254 15 G HA2 -0.272 3.689 3.960 0.000 0.000 0.225 15 G HA3 -0.272 3.689 3.960 0.000 0.000 0.225 15 G C 0.348 175.238 174.900 -0.017 0.000 1.003 15 G CA -0.153 44.937 45.100 -0.016 0.000 0.622 15 G HN 1.041 nan 8.290 nan 0.000 0.507 16 A N 0.386 123.195 122.820 -0.017 0.000 2.388 16 A HA 0.611 4.931 4.320 0.000 0.000 0.257 16 A C 0.207 177.778 177.584 -0.020 0.000 1.095 16 A CA -0.096 51.930 52.037 -0.018 0.000 0.791 16 A CB 0.228 19.218 19.000 -0.016 0.000 1.029 16 A HN 0.367 nan 8.150 nan 0.000 0.489 17 N N 1.531 120.221 118.700 -0.018 0.000 2.422 17 N HA 0.335 5.075 4.740 0.000 0.000 0.264 17 N C -0.712 174.790 175.510 -0.013 0.000 1.063 17 N CA 0.091 53.132 53.050 -0.015 0.000 0.959 17 N CB 1.252 39.730 38.487 -0.014 0.000 1.087 17 N HN 0.500 nan 8.380 nan 0.000 0.483 18 S N 0.750 116.433 115.700 -0.028 0.000 2.475 18 S HA 0.524 4.994 4.470 0.000 0.000 0.298 18 S C 0.038 174.609 174.600 -0.047 0.000 1.119 18 S CA -0.720 57.447 58.200 -0.054 0.000 1.085 18 S CB 1.373 64.504 63.200 -0.115 0.000 1.028 18 S HN 0.355 nan 8.310 nan 0.000 0.489 19 T N 3.460 117.985 114.554 -0.048 0.000 2.786 19 T HA 0.520 4.870 4.350 0.000 0.000 0.283 19 T C -0.804 173.807 174.700 -0.147 0.000 0.992 19 T CA -0.477 61.569 62.100 -0.089 0.000 0.954 19 T CB 0.428 69.298 68.868 0.004 0.000 0.934 19 T HN 0.233 nan 8.240 nan 0.000 0.440 20 L N 3.095 124.168 121.223 -0.249 0.000 2.317 20 L HA 0.640 4.980 4.340 0.000 0.000 0.281 20 L C 0.286 177.151 176.870 -0.008 0.000 1.024 20 L CA -0.547 54.214 54.840 -0.132 0.000 0.810 20 L CB 1.523 43.466 42.059 -0.192 0.000 1.240 20 L HN 0.434 nan 8.230 nan 0.000 0.427 21 R N 1.290 121.872 120.500 0.137 0.000 2.532 21 R HA 0.761 5.101 4.340 0.000 0.000 0.295 21 R C -1.403 175.084 176.300 0.311 0.000 0.968 21 R CA -0.338 55.877 56.100 0.191 0.000 0.916 21 R CB 1.505 31.854 30.300 0.082 0.000 1.124 21 R HN 0.738 nan 8.270 nan 0.000 0.463 22 c N 3.991 122.790 118.600 0.332 0.000 2.599 22 c HA 0.555 5.126 4.570 0.000 0.000 0.354 22 c C -1.746 172.495 174.090 0.251 0.000 1.092 22 c CA -0.869 55.606 56.329 0.243 0.000 1.280 22 c CB 0.253 42.820 42.510 0.095 0.000 1.829 22 c HN 0.931 nan 8.230 nan 0.000 0.454 23 N N 4.575 123.377 118.700 0.170 0.000 2.408 23 N HA 0.719 5.459 4.740 0.000 0.000 0.280 23 N C -0.801 174.790 175.510 0.135 0.000 1.002 23 N CA -0.215 52.902 53.050 0.112 0.000 0.907 23 N CB 0.914 39.423 38.487 0.037 0.000 1.161 23 N HN 0.674 nan 8.380 nan 0.000 0.488 24 F N -0.486 119.487 119.950 0.037 0.000 2.495 24 F HA 0.705 5.232 4.527 0.000 0.000 0.327 24 F C 0.651 176.458 175.800 0.013 0.000 1.103 24 F CA -1.344 56.660 58.000 0.006 0.000 0.949 24 F CB 0.754 39.740 39.000 -0.024 0.000 1.142 24 F HN 0.366 nan 8.300 nan 0.000 0.457 25 S N 1.106 116.903 115.700 0.161 0.000 2.606 25 S HA 0.050 4.520 4.470 0.000 0.000 0.257 25 S C 0.629 175.302 174.600 0.122 0.000 1.327 25 S CA -0.067 58.181 58.200 0.080 0.000 0.984 25 S CB 0.533 63.776 63.200 0.072 0.000 0.941 25 S HN 0.733 nan 8.310 nan 0.000 0.576 26 D N 1.073 121.509 120.400 0.060 0.000 2.158 26 D HA -0.072 4.569 4.640 0.000 0.000 0.197 26 D C 1.690 178.048 176.300 0.096 0.000 0.995 26 D CA 1.606 55.647 54.000 0.067 0.000 0.846 26 D CB -0.627 40.194 40.800 0.034 0.000 0.941 26 D HN 0.566 nan 8.370 nan 0.000 0.456 27 S N -0.227 115.522 115.700 0.082 0.000 2.660 27 S HA 0.093 4.563 4.470 0.000 0.000 0.223 27 S C 0.741 175.380 174.600 0.065 0.000 0.963 27 S CA -0.224 58.014 58.200 0.063 0.000 0.932 27 S CB 0.020 63.247 63.200 0.044 0.000 0.775 27 S HN 0.244 nan 8.310 nan 0.000 0.531 28 V N -1.716 118.262 119.914 0.106 0.000 3.114 28 V HA 0.773 4.894 4.120 0.000 0.000 0.308 28 V C -0.778 175.326 176.094 0.016 0.000 1.168 28 V CA -0.888 61.439 62.300 0.046 0.000 1.015 28 V CB 2.330 34.162 31.823 0.015 0.000 1.050 28 V HN 0.064 nan 8.190 nan 0.000 0.433 29 N N 1.016 119.634 118.700 -0.137 0.000 3.517 29 N HA 0.373 5.113 4.740 0.000 0.000 0.329 29 N C -0.923 174.430 175.510 -0.262 0.000 1.569 29 N CA 0.008 52.895 53.050 -0.271 0.000 0.852 29 N CB 1.536 39.984 38.487 -0.066 0.000 1.955 29 N HN 1.004 nan 8.380 nan 0.000 0.555 30 N N 0.644 119.223 118.700 -0.202 0.000 2.727 30 N HA -0.211 4.529 4.740 0.000 0.000 0.251 30 N C -0.555 174.917 175.510 -0.062 0.000 1.040 30 N CA 0.366 53.387 53.050 -0.048 0.000 0.712 30 N CB -1.175 37.385 38.487 0.123 0.000 0.912 30 N HN 0.427 nan 8.380 nan 0.000 0.545 31 L N 0.660 121.712 121.223 -0.285 0.000 2.452 31 L HA 0.116 4.456 4.340 0.000 0.000 0.267 31 L C 0.713 177.493 176.870 -0.150 0.000 1.188 31 L CA 0.460 55.103 54.840 -0.328 0.000 0.821 31 L CB 0.622 42.367 42.059 -0.524 0.000 1.102 31 L HN 0.171 nan 8.230 nan 0.000 0.470 32 Q N 2.321 122.014 119.800 -0.178 0.000 2.544 32 Q HA 0.417 4.757 4.340 0.000 0.000 0.291 32 Q C -1.927 173.973 176.000 -0.166 0.000 1.068 32 Q CA -0.677 55.101 55.803 -0.042 0.000 0.785 32 Q CB 2.305 31.063 28.738 0.034 0.000 1.481 32 Q HN 0.571 nan 8.270 nan 0.000 0.430 33 W N 0.597 121.902 121.300 0.009 0.000 2.883 33 W HA 0.575 5.236 4.660 0.000 0.000 0.335 33 W C -1.268 175.207 176.519 -0.074 0.000 1.083 33 W CA -0.270 57.155 57.345 0.134 0.000 1.233 33 W CB 1.310 30.930 29.460 0.268 0.000 1.412 33 W HN 0.416 nan 8.180 nan 0.000 0.490 34 F N 1.321 121.617 119.950 0.577 0.000 2.532 34 F HA 0.222 4.749 4.527 0.000 0.000 0.321 34 F C 1.048 177.083 175.800 0.391 0.000 1.089 34 F CA -0.714 57.557 58.000 0.453 0.000 0.926 34 F CB 1.866 41.152 39.000 0.476 0.000 1.168 34 F HN 0.507 nan 8.300 nan 0.000 0.459 35 H N 0.669 119.897 119.070 0.263 0.000 2.370 35 H HA 0.131 4.688 4.556 0.000 0.000 0.304 35 H C 0.734 176.055 175.328 -0.012 0.000 1.055 35 H CA 1.654 57.644 56.048 -0.098 0.000 1.373 35 H CB 0.128 29.784 29.762 -0.177 0.000 1.423 35 H HN 0.660 nan 8.280 nan 0.000 0.533 36 Q N -0.372 119.386 119.800 -0.071 0.000 0.380 36 Q HA -0.277 4.063 4.340 0.000 0.000 0.326 36 Q C -1.175 174.452 176.000 -0.621 0.000 1.091 36 Q CA 1.276 56.951 55.803 -0.212 0.000 0.214 36 Q CB -0.296 28.441 28.738 -0.001 0.000 5.642 36 Q HN 0.819 nan 8.270 nan 0.000 0.305 37 N N -2.386 116.104 118.700 -0.350 0.000 3.533 37 N HA 0.304 5.045 4.740 0.000 0.000 0.229 37 N C -2.908 172.467 175.510 -0.224 0.000 1.418 37 N CA -0.823 52.056 53.050 -0.286 0.000 0.880 37 N CB 0.498 39.001 38.487 0.026 0.000 1.415 37 N HN 0.213 nan 8.380 nan 0.000 0.491 38 P HA 0.143 nan 4.420 nan 0.000 0.242 38 P C -0.103 176.758 177.300 -0.731 0.000 1.197 38 P CA 0.758 63.488 63.100 -0.617 0.000 0.765 38 P CB -0.084 31.094 31.700 -0.871 0.000 0.936 39 W N -0.968 120.326 121.300 -0.010 0.000 2.966 39 W HA 0.430 5.090 4.660 0.000 0.000 0.406 39 W C 0.889 177.397 176.519 -0.018 0.000 1.027 39 W CA 0.280 57.621 57.345 -0.007 0.000 1.930 39 W CB -0.249 29.213 29.460 0.002 0.000 1.144 39 W HN 0.133 nan 8.180 nan 0.000 0.626 40 G N 1.528 110.378 108.800 0.083 0.000 2.157 40 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 40 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 40 G C 0.089 175.006 174.900 0.028 0.000 0.979 40 G CA 0.038 45.158 45.100 0.033 0.000 0.650 40 G HN 0.243 nan 8.290 nan 0.000 0.529 41 Q N -0.278 119.559 119.800 0.062 0.000 2.261 41 Q HA 0.727 5.067 4.340 0.000 0.000 0.252 41 Q C 0.173 176.199 176.000 0.043 0.000 0.915 41 Q CA -0.308 55.529 55.803 0.056 0.000 0.915 41 Q CB 0.789 29.586 28.738 0.098 0.000 1.204 41 Q HN 0.378 nan 8.270 nan 0.000 0.421 42 L N 4.687 125.939 121.223 0.049 0.000 2.295 42 L HA 0.564 4.904 4.340 0.000 0.000 0.285 42 L C -0.889 176.119 176.870 0.231 0.000 1.035 42 L CA -0.360 54.551 54.840 0.119 0.000 0.806 42 L CB 1.122 43.175 42.059 -0.009 0.000 1.214 42 L HN 0.589 nan 8.230 nan 0.000 0.426 43 I N 2.542 123.314 120.570 0.337 0.000 2.533 43 I HA 0.296 4.466 4.170 0.000 0.000 0.290 43 I C -0.141 176.136 176.117 0.266 0.000 1.056 43 I CA -0.511 60.953 61.300 0.273 0.000 1.057 43 I CB 1.770 39.869 38.000 0.165 0.000 1.240 43 I HN 0.511 nan 8.210 nan 0.000 0.423 44 N N 5.440 124.161 118.700 0.035 0.000 2.492 44 N HA 0.194 4.934 4.740 0.000 0.000 0.262 44 N C 0.246 175.612 175.510 -0.241 0.000 1.202 44 N CA 0.297 53.078 53.050 -0.447 0.000 0.926 44 N CB 1.089 39.336 38.487 -0.400 0.000 1.078 44 N HN 0.672 nan 8.380 nan 0.000 0.454 45 L N 2.563 123.636 121.223 -0.250 0.000 2.269 45 L HA 0.273 4.613 4.340 0.000 0.000 0.200 45 L C -0.184 176.229 176.870 -0.761 0.000 1.069 45 L CA 0.598 55.213 54.840 -0.376 0.000 0.804 45 L CB 0.052 42.063 42.059 -0.081 0.000 0.987 45 L HN 0.433 nan 8.230 nan 0.000 0.468 46 F N -2.534 117.446 119.950 0.051 0.000 2.641 46 F HA 0.300 4.827 4.527 0.000 0.000 0.308 46 F C -0.735 175.125 175.800 0.099 0.000 1.105 46 F CA -1.012 57.036 58.000 0.081 0.000 0.964 46 F CB 1.263 40.329 39.000 0.110 0.000 1.294 46 F HN -0.271 nan 8.300 nan 0.000 0.442 47 Y N 3.632 124.032 120.300 0.166 0.000 2.341 47 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 47 Y C -0.825 175.154 175.900 0.131 0.000 0.997 47 Y CA -1.593 56.561 58.100 0.089 0.000 1.149 47 Y CB 1.209 39.692 38.460 0.039 0.000 1.171 47 Y HN 0.506 nan 8.280 nan 0.000 0.494 48 I N 10.419 130.797 120.570 -0.321 0.000 2.854 48 I HA 0.374 4.545 4.170 0.000 0.000 0.280 48 I C -2.275 173.622 176.117 -0.367 0.000 1.482 48 I CA -1.881 59.244 61.300 -0.292 0.000 0.884 48 I CB 1.273 39.234 38.000 -0.066 0.000 1.600 48 I HN 0.420 nan 8.210 nan 0.000 0.585 49 P HA 0.029 nan 4.420 nan 0.000 0.223 49 P C 0.113 177.291 177.300 -0.203 0.000 1.151 49 P CA 0.799 63.670 63.100 -0.383 0.000 0.787 49 P CB 0.296 31.764 31.700 -0.385 0.000 0.788 50 S N -1.710 113.881 115.700 -0.182 0.000 2.581 50 S HA 0.529 4.999 4.470 0.000 0.000 0.306 50 S C -0.390 174.150 174.600 -0.098 0.000 1.080 50 S CA 0.266 58.402 58.200 -0.107 0.000 0.925 50 S CB 0.360 63.517 63.200 -0.073 0.000 1.128 50 S HN 0.541 nan 8.310 nan 0.000 0.451 51 G N 2.805 111.554 108.800 -0.085 0.000 2.428 51 G HA2 0.118 4.078 3.960 0.000 0.000 0.202 51 G HA3 0.118 4.078 3.960 0.000 0.000 0.202 51 G C -0.608 174.246 174.900 -0.076 0.000 1.247 51 G CA -0.149 44.909 45.100 -0.069 0.000 1.020 51 G HN 1.406 nan 8.290 nan 0.000 0.529 52 T N 1.023 115.536 114.554 -0.068 0.000 2.856 52 T HA 0.726 5.077 4.350 0.000 0.000 0.283 52 T C -0.188 174.451 174.700 -0.101 0.000 1.008 52 T CA -0.438 61.612 62.100 -0.083 0.000 0.997 52 T CB 1.957 70.795 68.868 -0.050 0.000 0.992 52 T HN 0.672 nan 8.240 nan 0.000 0.454 53 K N 1.329 121.623 120.400 -0.178 0.000 2.512 53 K HA 0.605 4.925 4.320 0.000 0.000 0.263 53 K C -1.185 175.326 176.600 -0.149 0.000 0.966 53 K CA -0.915 55.294 56.287 -0.128 0.000 0.851 53 K CB 2.648 35.095 32.500 -0.089 0.000 1.395 53 K HN 0.561 nan 8.250 nan 0.000 0.440 54 Q N 1.685 121.526 119.800 0.067 0.000 2.305 54 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 54 Q C -1.812 174.347 176.000 0.266 0.000 1.046 54 Q CA -0.675 55.208 55.803 0.133 0.000 0.798 54 Q CB 1.546 30.315 28.738 0.051 0.000 1.286 54 Q HN 0.433 nan 8.270 nan 0.000 0.435 55 N N 3.000 121.885 118.700 0.308 0.000 2.685 55 N HA 0.414 5.154 4.740 0.000 0.000 0.252 55 N C 0.018 175.591 175.510 0.105 0.000 1.261 55 N CA 0.904 54.059 53.050 0.175 0.000 0.768 55 N CB 0.977 39.510 38.487 0.078 0.000 1.304 55 N HN 0.961 nan 8.380 nan 0.000 0.536 56 G N 2.919 111.761 108.800 0.069 0.000 2.596 56 G HA2 -0.404 3.556 3.960 0.000 0.000 0.304 56 G HA3 -0.404 3.556 3.960 0.000 0.000 0.304 56 G C 1.019 175.947 174.900 0.047 0.000 1.189 56 G CA 0.558 45.683 45.100 0.043 0.000 0.986 56 G HN 0.591 nan 8.290 nan 0.000 0.548 57 R N 0.187 120.709 120.500 0.036 0.000 2.148 57 R HA 0.134 4.474 4.340 0.000 0.000 0.227 57 R C 1.169 177.503 176.300 0.058 0.000 1.103 57 R CA 0.820 56.938 56.100 0.030 0.000 0.983 57 R CB -0.367 29.941 30.300 0.014 0.000 0.874 57 R HN 0.446 nan 8.270 nan 0.000 0.451 58 L N 0.959 122.247 121.223 0.109 0.000 2.375 58 L HA 0.257 4.597 4.340 0.000 0.000 0.271 58 L C 0.204 177.236 176.870 0.270 0.000 1.107 58 L CA -0.459 54.498 54.840 0.195 0.000 0.806 58 L CB 1.433 43.653 42.059 0.268 0.000 1.146 58 L HN -0.003 nan 8.230 nan 0.000 0.447 59 S N 1.035 116.815 115.700 0.134 0.000 2.535 59 S HA 0.851 5.321 4.470 0.000 0.000 0.272 59 S C -1.051 173.384 174.600 -0.275 0.000 1.149 59 S CA -0.688 57.454 58.200 -0.098 0.000 0.888 59 S CB 1.918 65.113 63.200 -0.008 0.000 1.110 59 S HN 0.860 nan 8.310 nan 0.000 0.463 60 A N 1.923 124.342 122.820 -0.668 0.000 2.365 60 A HA 0.865 5.185 4.320 0.000 0.000 0.318 60 A C -0.276 177.174 177.584 -0.224 0.000 1.091 60 A CA -0.797 50.943 52.037 -0.496 0.000 0.763 60 A CB 1.520 20.129 19.000 -0.652 0.000 1.248 60 A HN 0.873 nan 8.150 nan 0.000 0.442 61 T N 2.009 116.519 114.554 -0.074 0.000 2.792 61 T HA 0.549 4.899 4.350 0.000 0.000 0.280 61 T C -0.333 174.342 174.700 -0.042 0.000 0.990 61 T CA -0.151 61.937 62.100 -0.019 0.000 0.960 61 T CB 1.271 70.199 68.868 0.101 0.000 0.939 61 T HN 0.550 nan 8.240 nan 0.000 0.439 62 T N 2.910 117.420 114.554 -0.072 0.000 2.758 62 T HA 0.421 4.772 4.350 0.000 0.000 0.285 62 T C 0.017 174.606 174.700 -0.185 0.000 0.981 62 T CA -0.470 61.572 62.100 -0.096 0.000 0.965 62 T CB 0.920 69.764 68.868 -0.040 0.000 0.927 62 T HN 0.339 nan 8.240 nan 0.000 0.448 63 V N 3.982 123.653 119.914 -0.404 0.000 2.334 63 V HA 0.342 4.463 4.120 0.000 0.000 0.267 63 V C 1.286 177.269 176.094 -0.185 0.000 1.040 63 V CA -0.359 61.751 62.300 -0.316 0.000 0.866 63 V CB 0.438 32.016 31.823 -0.410 0.000 1.019 63 V HN 1.116 nan 8.190 nan 0.000 0.468 64 A N 4.307 127.103 122.820 -0.040 0.000 1.877 64 A HA -0.113 4.207 4.320 0.000 0.000 0.216 64 A C 2.264 179.868 177.584 0.034 0.000 1.186 64 A CA 2.378 54.463 52.037 0.079 0.000 0.620 64 A CB -0.710 18.325 19.000 0.058 0.000 0.822 64 A HN 0.700 nan 8.150 nan 0.000 0.443 65 T N 0.615 115.166 114.554 -0.004 0.000 2.564 65 T HA -0.192 4.158 4.350 0.000 0.000 0.264 65 T C 0.829 175.514 174.700 -0.024 0.000 1.100 65 T CA 1.867 63.964 62.100 -0.006 0.000 1.171 65 T CB -0.456 68.409 68.868 -0.005 0.000 0.863 65 T HN 0.724 nan 8.240 nan 0.000 0.430 66 E N 0.475 120.652 120.200 -0.038 0.000 2.345 66 E HA 0.307 4.657 4.350 0.000 0.000 0.259 66 E C 0.139 176.642 176.600 -0.162 0.000 1.117 66 E CA -0.476 55.912 56.400 -0.019 0.000 0.913 66 E CB 0.623 30.411 29.700 0.146 0.000 1.057 66 E HN 0.074 nan 8.360 nan 0.000 0.432 67 R N 2.422 122.786 120.500 -0.227 0.000 2.937 67 R HA 0.216 4.557 4.340 0.000 0.000 0.264 67 R C -1.322 174.518 176.300 -0.767 0.000 1.334 67 R CA -0.322 55.268 56.100 -0.850 0.000 1.516 67 R CB -0.407 29.439 30.300 -0.757 0.000 1.187 67 R HN 0.553 nan 8.270 nan 0.000 0.609 68 Y N -2.737 117.261 120.300 -0.502 0.000 2.573 68 Y HA 0.463 5.013 4.550 0.000 0.000 0.328 68 Y C -1.518 174.528 175.900 0.244 0.000 1.170 68 Y CA -0.944 57.138 58.100 -0.029 0.000 1.078 68 Y CB 1.255 39.684 38.460 -0.051 0.000 1.341 68 Y HN 0.058 nan 8.280 nan 0.000 0.459 69 S N 3.519 119.481 115.700 0.436 0.000 2.599 69 S HA 0.862 5.332 4.470 0.000 0.000 0.287 69 S C -2.030 172.846 174.600 0.460 0.000 1.105 69 S CA -0.756 57.666 58.200 0.371 0.000 0.899 69 S CB 1.388 64.832 63.200 0.406 0.000 1.100 69 S HN 0.807 nan 8.310 nan 0.000 0.482 70 L N 3.390 124.746 121.223 0.222 0.000 2.439 70 L HA 0.563 4.903 4.340 0.000 0.000 0.270 70 L C -1.402 175.109 176.870 -0.598 0.000 0.972 70 L CA -0.851 53.883 54.840 -0.177 0.000 0.836 70 L CB 1.852 43.701 42.059 -0.350 0.000 1.255 70 L HN 0.576 nan 8.230 nan 0.000 0.404 71 L N 3.997 124.684 121.223 -0.893 0.000 2.287 71 L HA 0.526 4.866 4.340 0.000 0.000 0.287 71 L C -1.294 175.135 176.870 -0.735 0.000 1.022 71 L CA -0.024 54.181 54.840 -1.059 0.000 0.814 71 L CB 0.769 41.777 42.059 -1.752 0.000 1.217 71 L HN 0.262 nan 8.230 nan 0.000 0.420 72 Y N 5.499 125.614 120.300 -0.308 0.000 2.360 72 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 72 Y C -0.055 175.741 175.900 -0.173 0.000 1.039 72 Y CA -0.726 57.252 58.100 -0.204 0.000 1.109 72 Y CB 1.494 39.870 38.460 -0.142 0.000 1.201 72 Y HN 0.403 nan 8.280 nan 0.000 0.458 73 I N 3.089 123.651 120.570 -0.013 0.000 2.389 73 I HA 0.373 4.544 4.170 0.000 0.000 0.288 73 I C -0.664 175.446 176.117 -0.011 0.000 0.999 73 I CA -0.622 60.656 61.300 -0.036 0.000 1.129 73 I CB 1.581 39.511 38.000 -0.117 0.000 1.288 73 I HN 0.555 nan 8.210 nan 0.000 0.444 74 S N 3.187 118.885 115.700 -0.004 0.000 2.578 74 S HA 0.307 4.777 4.470 0.000 0.000 0.283 74 S C 0.467 175.058 174.600 -0.015 0.000 1.195 74 S CA -0.724 57.467 58.200 -0.014 0.000 1.050 74 S CB 1.580 64.769 63.200 -0.020 0.000 1.012 74 S HN 0.780 nan 8.310 nan 0.000 0.511 75 S N 1.696 117.386 115.700 -0.017 0.000 3.524 75 S HA -0.176 4.294 4.470 0.000 0.000 0.377 75 S C 0.232 174.824 174.600 -0.014 0.000 0.949 75 S CA 0.294 58.485 58.200 -0.015 0.000 1.264 75 S CB -1.754 61.438 63.200 -0.012 0.000 0.918 75 S HN 0.817 nan 8.310 nan 0.000 0.517 76 S N 2.621 118.310 115.700 -0.018 0.000 2.561 76 S HA 0.112 4.583 4.470 0.000 0.000 0.294 76 S C 0.240 174.834 174.600 -0.010 0.000 1.294 76 S CA 0.052 58.242 58.200 -0.017 0.000 1.055 76 S CB 0.388 63.575 63.200 -0.022 0.000 0.819 76 S HN 0.652 nan 8.310 nan 0.000 0.503 77 Q N 0.974 120.772 119.800 -0.002 0.000 2.394 77 Q HA 0.301 4.641 4.340 0.000 0.000 0.273 77 Q C 1.340 177.347 176.000 0.012 0.000 1.089 77 Q CA -0.487 55.316 55.803 0.001 0.000 0.812 77 Q CB 1.345 30.085 28.738 0.003 0.000 1.353 77 Q HN 0.840 nan 8.270 nan 0.000 0.438 78 T N -2.586 111.973 114.554 0.007 0.000 2.778 78 T HA -0.204 4.146 4.350 0.000 0.000 0.269 78 T C 1.558 176.283 174.700 0.041 0.000 1.050 78 T CA 2.252 64.361 62.100 0.014 0.000 1.137 78 T CB -0.374 68.492 68.868 -0.005 0.000 0.860 78 T HN 0.726 nan 8.240 nan 0.000 0.468 79 T N 0.237 114.819 114.554 0.046 0.000 2.867 79 T HA -0.086 4.264 4.350 0.000 0.000 0.268 79 T C 1.465 176.209 174.700 0.074 0.000 1.057 79 T CA 1.056 63.199 62.100 0.071 0.000 1.136 79 T CB -0.575 68.331 68.868 0.063 0.000 0.874 79 T HN 0.297 nan 8.240 nan 0.000 0.466 80 D N 2.058 122.487 120.400 0.048 0.000 2.417 80 D HA 0.004 4.645 4.640 0.000 0.000 0.225 80 D C 0.609 177.052 176.300 0.239 0.000 0.983 80 D CA 0.412 54.453 54.000 0.068 0.000 0.949 80 D CB -0.431 40.418 40.800 0.081 0.000 0.879 80 D HN 0.384 nan 8.370 nan 0.000 0.520 81 S N -0.395 115.421 115.700 0.193 0.000 2.568 81 S HA 0.458 4.928 4.470 0.000 0.000 0.282 81 S C 0.953 175.701 174.600 0.248 0.000 1.338 81 S CA 0.329 58.648 58.200 0.199 0.000 1.045 81 S CB 1.490 64.737 63.200 0.077 0.000 0.873 81 S HN 0.498 nan 8.310 nan 0.000 0.516 82 G N 1.100 110.004 108.800 0.174 0.000 2.366 82 G HA2 0.176 4.136 3.960 0.000 0.000 0.190 82 G HA3 0.176 4.136 3.960 0.000 0.000 0.190 82 G C -1.679 173.200 174.900 -0.036 0.000 1.299 82 G CA -0.547 44.532 45.100 -0.036 0.000 1.056 82 G HN 0.757 nan 8.290 nan 0.000 0.468 83 V N 0.947 120.718 119.914 -0.239 0.000 2.487 83 V HA 0.613 4.733 4.120 0.000 0.000 0.298 83 V C -1.167 174.729 176.094 -0.331 0.000 1.028 83 V CA -0.567 61.593 62.300 -0.232 0.000 0.860 83 V CB 1.273 32.897 31.823 -0.332 0.000 0.991 83 V HN 0.581 nan 8.190 nan 0.000 0.427 84 Y N 4.276 124.514 120.300 -0.102 0.000 2.328 84 Y HA 0.611 5.162 4.550 0.000 0.000 0.337 84 Y C -0.314 175.604 175.900 0.030 0.000 1.008 84 Y CA -0.406 57.778 58.100 0.140 0.000 1.129 84 Y CB 1.287 39.918 38.460 0.285 0.000 1.185 84 Y HN 0.502 nan 8.280 nan 0.000 0.476 85 F N 2.784 123.052 119.950 0.530 0.000 2.458 85 F HA 0.487 5.014 4.527 0.000 0.000 0.336 85 F C 0.237 176.214 175.800 0.296 0.000 1.114 85 F CA -1.295 56.964 58.000 0.432 0.000 0.987 85 F CB 0.973 40.294 39.000 0.536 0.000 1.130 85 F HN 0.533 nan 8.300 nan 0.000 0.458 86 c N 1.843 120.430 118.600 -0.021 0.000 2.364 86 c HA 0.994 5.564 4.570 0.000 0.000 0.356 86 c C -0.157 173.740 174.090 -0.321 0.000 1.201 86 c CA -0.501 55.456 56.329 -0.619 0.000 2.227 86 c CB 0.364 42.053 42.510 -1.367 0.000 2.387 86 c HN 1.088 nan 8.230 nan 0.000 0.546 87 A N 1.617 124.177 122.820 -0.434 0.000 2.572 87 A HA 1.001 5.321 4.320 0.000 0.000 0.295 87 A C -0.574 176.771 177.584 -0.398 0.000 1.072 87 A CA 0.083 51.772 52.037 -0.581 0.000 0.691 87 A CB 1.274 19.594 19.000 -1.134 0.000 1.291 87 A HN 2.521 nan 8.150 nan 0.000 0.404 88 A N 0.311 122.921 122.820 -0.350 0.000 2.566 88 A HA 0.791 5.112 4.320 0.000 0.000 0.292 88 A C -1.798 175.671 177.584 -0.190 0.000 1.112 88 A CA -0.489 51.379 52.037 -0.281 0.000 0.707 88 A CB 1.053 19.853 19.000 -0.333 0.000 1.302 88 A HN 1.011 nan 8.150 nan 0.000 0.409 89 L N 1.642 122.781 121.223 -0.139 0.000 2.272 89 L HA 0.401 4.741 4.340 0.000 0.000 0.289 89 L C 0.057 176.891 176.870 -0.060 0.000 1.032 89 L CA -0.064 54.727 54.840 -0.082 0.000 0.810 89 L CB 1.146 43.175 42.059 -0.051 0.000 1.205 89 L HN 0.592 nan 8.230 nan 0.000 0.422 90 I N 4.087 124.633 120.570 -0.040 0.000 2.752 90 I HA -0.074 4.096 4.170 0.000 0.000 0.289 90 I C 0.630 176.742 176.117 -0.008 0.000 1.197 90 I CA 0.011 61.302 61.300 -0.015 0.000 1.432 90 I CB 0.240 38.236 38.000 -0.007 0.000 1.359 90 I HN 0.530 nan 8.210 nan 0.000 0.571 91 Q N 5.094 124.896 119.800 0.005 0.000 2.274 91 Q HA 0.124 4.464 4.340 0.000 0.000 0.280 91 Q C 1.080 177.084 176.000 0.007 0.000 1.047 91 Q CA 0.938 56.746 55.803 0.009 0.000 0.907 91 Q CB 1.007 29.757 28.738 0.020 0.000 1.171 91 Q HN 1.035 nan 8.270 nan 0.000 0.381 92 G N 2.470 111.272 108.800 0.004 0.000 4.365 92 G HA2 -0.327 3.633 3.960 0.000 0.000 0.214 92 G HA3 -0.327 3.633 3.960 0.000 0.000 0.214 92 G C 0.174 175.074 174.900 0.000 0.000 1.450 92 G CA -0.108 44.994 45.100 0.004 0.000 0.937 92 G HN 0.929 nan 8.290 nan 0.000 0.625 93 A N 0.996 123.816 122.820 -0.000 0.000 2.450 93 A HA 0.572 4.892 4.320 0.000 0.000 0.255 93 A C 0.791 178.370 177.584 -0.007 0.000 1.096 93 A CA 0.507 52.542 52.037 -0.003 0.000 0.778 93 A CB 0.296 19.295 19.000 -0.002 0.000 1.031 93 A HN 0.457 nan 8.150 nan 0.000 0.494 94 Q N 1.744 121.538 119.800 -0.009 0.000 2.938 94 Q HA 0.085 4.425 4.340 0.000 0.000 0.343 94 Q C -0.361 175.629 176.000 -0.017 0.000 1.185 94 Q CA 0.295 56.090 55.803 -0.014 0.000 0.939 94 Q CB -0.019 28.710 28.738 -0.014 0.000 1.480 94 Q HN 0.608 nan 8.270 nan 0.000 0.442 95 K N 1.419 121.809 120.400 -0.017 0.000 2.248 95 K HA 0.240 4.560 4.320 0.000 0.000 0.281 95 K C -0.729 175.855 176.600 -0.028 0.000 1.054 95 K CA -0.593 55.685 56.287 -0.015 0.000 0.903 95 K CB 0.705 33.200 32.500 -0.009 0.000 1.077 95 K HN 0.120 nan 8.250 nan 0.000 0.474 96 L N 5.046 126.254 121.223 -0.025 0.000 2.307 96 L HA 0.436 4.776 4.340 0.000 0.000 0.282 96 L C -1.210 175.637 176.870 -0.038 0.000 1.051 96 L CA -0.271 54.535 54.840 -0.058 0.000 0.804 96 L CB 1.637 43.676 42.059 -0.033 0.000 1.197 96 L HN 0.342 nan 8.230 nan 0.000 0.431 97 V N 5.236 125.067 119.914 -0.139 0.000 2.777 97 V HA 0.419 4.539 4.120 0.000 0.000 0.306 97 V C -0.975 175.000 176.094 -0.197 0.000 1.112 97 V CA -0.498 61.769 62.300 -0.056 0.000 0.917 97 V CB 1.862 33.661 31.823 -0.039 0.000 1.018 97 V HN 0.522 nan 8.190 nan 0.000 0.426 98 F N 2.214 122.116 119.950 -0.081 0.000 2.450 98 F HA 0.761 5.289 4.527 0.000 0.000 0.332 98 F C 1.092 176.911 175.800 0.031 0.000 1.093 98 F CA -0.076 57.887 58.000 -0.063 0.000 1.003 98 F CB 1.808 40.678 39.000 -0.217 0.000 1.151 98 F HN 0.591 nan 8.300 nan 0.000 0.474 99 G N 0.961 109.905 108.800 0.240 0.000 2.621 99 G HA2 0.119 4.080 3.960 0.000 0.000 0.271 99 G HA3 0.119 4.080 3.960 0.000 0.000 0.271 99 G C 0.395 175.508 174.900 0.356 0.000 1.236 99 G CA -0.339 44.897 45.100 0.227 0.000 0.958 99 G HN 0.529 nan 8.290 nan 0.000 0.512 100 Q N -0.339 119.606 119.800 0.241 0.000 2.488 100 Q HA 0.153 4.493 4.340 0.000 0.000 0.211 100 Q C 1.392 177.489 176.000 0.162 0.000 0.967 100 Q CA 0.870 56.809 55.803 0.227 0.000 0.926 100 Q CB -0.295 28.521 28.738 0.130 0.000 0.992 100 Q HN 1.173 nan 8.270 nan 0.000 0.506 101 G N 0.215 109.066 108.800 0.085 0.000 2.716 101 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 101 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 101 G C -0.620 174.244 174.900 -0.059 0.000 1.337 101 G CA -0.269 44.698 45.100 -0.221 0.000 0.829 101 G HN 0.091 nan 8.290 nan 0.000 0.599 102 T N 1.958 116.520 114.554 0.014 0.000 2.743 102 T HA 0.471 4.822 4.350 0.000 0.000 0.292 102 T C 0.858 175.589 174.700 0.052 0.000 0.972 102 T CA -0.432 61.704 62.100 0.059 0.000 0.967 102 T CB 0.924 69.856 68.868 0.107 0.000 0.926 102 T HN 0.692 nan 8.240 nan 0.000 0.459 103 R N 3.477 123.985 120.500 0.013 0.000 2.351 103 R HA 0.291 4.631 4.340 0.000 0.000 0.318 103 R C -0.833 175.507 176.300 0.068 0.000 1.055 103 R CA -0.542 55.571 56.100 0.023 0.000 0.968 103 R CB 0.072 30.369 30.300 -0.005 0.000 0.974 103 R HN 0.311 nan 8.270 nan 0.000 0.439 104 L N 4.305 125.608 121.223 0.134 0.000 2.313 104 L HA 0.423 4.763 4.340 0.000 0.000 0.283 104 L C -1.031 175.899 176.870 0.100 0.000 1.013 104 L CA 0.079 54.993 54.840 0.124 0.000 0.816 104 L CB 2.110 44.279 42.059 0.183 0.000 1.236 104 L HN 0.589 nan 8.230 nan 0.000 0.419 105 T N 6.388 120.974 114.554 0.054 0.000 2.786 105 T HA 0.587 4.937 4.350 0.000 0.000 0.283 105 T C -0.314 174.403 174.700 0.029 0.000 0.992 105 T CA -0.315 61.809 62.100 0.040 0.000 0.954 105 T CB 0.967 69.850 68.868 0.024 0.000 0.934 105 T HN 0.306 nan 8.240 nan 0.000 0.440 106 I N 3.985 124.573 120.570 0.030 0.000 2.339 106 I HA 0.376 4.547 4.170 0.000 0.000 0.290 106 I C -0.063 176.053 176.117 -0.002 0.000 0.994 106 I CA -0.896 60.411 61.300 0.011 0.000 1.191 106 I CB 1.211 39.219 38.000 0.013 0.000 1.343 106 I HN 0.492 nan 8.210 nan 0.000 0.458 107 N N 8.069 126.761 118.700 -0.012 0.000 2.487 107 N HA 0.469 5.209 4.740 0.000 0.000 0.292 107 N C -2.396 173.084 175.510 -0.049 0.000 1.108 107 N CA -1.468 51.565 53.050 -0.029 0.000 0.956 107 N CB 1.107 39.581 38.487 -0.021 0.000 1.176 107 N HN 0.324 nan 8.380 nan 0.000 0.484 108 P HA 0.105 nan 4.420 nan 0.000 0.274 108 P C -0.795 176.446 177.300 -0.099 0.000 1.246 108 P CA -0.242 62.794 63.100 -0.106 0.000 0.795 108 P CB 0.801 32.400 31.700 -0.168 0.000 1.006 109 N N 1.021 119.664 118.700 -0.096 0.000 2.949 109 N HA 0.169 4.909 4.740 0.000 0.000 0.243 109 N C -0.147 175.312 175.510 -0.086 0.000 1.113 109 N CA -0.437 52.569 53.050 -0.072 0.000 0.980 109 N CB -0.429 38.029 38.487 -0.049 0.000 1.256 109 N HN 0.192 nan 8.380 nan 0.000 0.508 110 I N 3.103 123.613 120.570 -0.099 0.000 2.725 110 I HA -0.080 4.090 4.170 0.000 0.000 0.296 110 I C 1.544 177.639 176.117 -0.038 0.000 1.155 110 I CA 0.317 61.556 61.300 -0.101 0.000 1.450 110 I CB -0.331 37.598 38.000 -0.118 0.000 1.478 110 I HN 0.554 nan 8.210 nan 0.000 0.642 111 Q N 5.226 125.017 119.800 -0.016 0.000 1.967 111 Q HA -0.164 4.176 4.340 0.000 0.000 0.210 111 Q C 0.299 176.315 176.000 0.027 0.000 1.005 111 Q CA 1.632 57.444 55.803 0.015 0.000 0.862 111 Q CB -0.178 28.583 28.738 0.040 0.000 0.939 111 Q HN 0.678 nan 8.270 nan 0.000 0.417 112 N N 1.657 120.387 118.700 0.051 0.000 2.696 112 N HA 0.346 5.086 4.740 0.000 0.000 0.246 112 N C -2.660 172.887 175.510 0.062 0.000 1.057 112 N CA -1.104 51.976 53.050 0.051 0.000 0.867 112 N CB 1.312 39.831 38.487 0.052 0.000 1.141 112 N HN 0.009 nan 8.380 nan 0.000 0.517 113 P HA 0.039 nan 4.420 nan 0.000 0.266 113 P C -0.279 177.057 177.300 0.060 0.000 1.193 113 P CA 0.413 63.538 63.100 0.041 0.000 0.770 113 P CB 0.672 32.396 31.700 0.039 0.000 0.836 114 D N 1.616 122.058 120.400 0.070 0.000 2.945 114 D HA 0.165 4.805 4.640 0.000 0.000 0.340 114 D C -2.527 173.830 176.300 0.096 0.000 1.240 114 D CA -1.737 52.316 54.000 0.088 0.000 0.749 114 D CB 0.065 40.930 40.800 0.107 0.000 1.217 114 D HN 0.133 nan 8.370 nan 0.000 0.514 115 P HA 0.324 nan 4.420 nan 0.000 0.262 115 P C -0.751 176.590 177.300 0.069 0.000 1.199 115 P CA 0.001 63.169 63.100 0.113 0.000 0.763 115 P CB 1.183 32.991 31.700 0.181 0.000 0.790 116 A N 3.518 126.330 122.820 -0.014 0.000 2.556 116 A HA 0.664 4.984 4.320 0.000 0.000 0.294 116 A C -1.201 176.135 177.584 -0.414 0.000 1.091 116 A CA -0.650 51.200 52.037 -0.312 0.000 0.704 116 A CB 1.723 20.474 19.000 -0.415 0.000 1.300 116 A HN 0.278 nan 8.150 nan 0.000 0.406 117 V N 1.599 121.119 119.914 -0.656 0.000 2.444 117 V HA 0.512 4.633 4.120 0.000 0.000 0.294 117 V C -1.492 174.346 176.094 -0.427 0.000 1.022 117 V CA -0.333 61.747 62.300 -0.367 0.000 0.850 117 V CB 0.949 32.707 31.823 -0.108 0.000 0.992 117 V HN 0.728 nan 8.190 nan 0.000 0.426 118 Y N 2.288 122.647 120.300 0.098 0.000 2.429 118 Y HA 0.579 5.129 4.550 0.000 0.000 0.342 118 Y C 0.242 176.219 175.900 0.129 0.000 1.004 118 Y CA -0.891 57.253 58.100 0.074 0.000 1.075 118 Y CB 1.508 40.012 38.460 0.075 0.000 1.214 118 Y HN 0.567 nan 8.280 nan 0.000 0.455 119 Q N 2.073 122.033 119.800 0.266 0.000 2.243 119 Q HA 0.639 4.979 4.340 0.000 0.000 0.252 119 Q C -1.947 174.160 176.000 0.178 0.000 0.909 119 Q CA -0.734 55.193 55.803 0.207 0.000 0.922 119 Q CB 0.811 29.639 28.738 0.150 0.000 1.215 119 Q HN 0.650 nan 8.270 nan 0.000 0.427 120 L N 3.419 124.742 121.223 0.165 0.000 2.381 120 L HA 0.530 4.870 4.340 0.000 0.000 0.274 120 L C -0.458 176.472 176.870 0.099 0.000 0.988 120 L CA -0.263 54.650 54.840 0.122 0.000 0.824 120 L CB 1.907 44.039 42.059 0.122 0.000 1.263 120 L HN 0.592 nan 8.230 nan 0.000 0.410 121 R N 0.817 121.362 120.500 0.074 0.000 2.457 121 R HA 0.275 4.615 4.340 0.000 0.000 0.284 121 R C -0.453 175.871 176.300 0.040 0.000 1.024 121 R CA -0.979 55.157 56.100 0.060 0.000 1.025 121 R CB 0.948 31.279 30.300 0.052 0.000 1.063 121 R HN 0.545 nan 8.270 nan 0.000 0.493 122 D N 0.774 121.193 120.400 0.031 0.000 2.571 122 D HA -0.095 4.545 4.640 0.000 0.000 0.231 122 D C 0.976 177.284 176.300 0.014 0.000 1.133 122 D CA 0.509 54.518 54.000 0.014 0.000 0.862 122 D CB 0.966 41.773 40.800 0.011 0.000 1.179 122 D HN 0.605 nan 8.370 nan 0.000 0.474 123 S N 3.421 119.125 115.700 0.007 0.000 2.377 123 S HA -0.144 4.326 4.470 0.000 0.000 0.223 123 S C 0.959 175.563 174.600 0.006 0.000 1.030 123 S CA 0.554 58.758 58.200 0.007 0.000 0.970 123 S CB 0.096 63.298 63.200 0.004 0.000 0.830 123 S HN 0.484 nan 8.310 nan 0.000 0.473 124 K N 2.005 122.407 120.400 0.003 0.000 2.284 124 K HA 0.334 4.654 4.320 0.000 0.000 0.287 124 K C -0.779 175.825 176.600 0.007 0.000 1.081 124 K CA 0.131 56.419 56.287 0.003 0.000 0.910 124 K CB -0.050 32.449 32.500 -0.002 0.000 1.088 124 K HN 0.252 nan 8.250 nan 0.000 0.478 125 S N 2.348 118.054 115.700 0.010 0.000 3.179 125 S HA -0.137 4.333 4.470 0.000 0.000 0.739 125 S C 0.809 175.421 174.600 0.019 0.000 0.754 125 S CA 0.451 58.660 58.200 0.014 0.000 1.436 125 S CB -0.938 62.270 63.200 0.013 0.000 1.035 125 S HN 0.993 nan 8.310 nan 0.000 0.743 126 S N 2.446 118.159 115.700 0.022 0.000 2.469 126 S HA -0.103 4.368 4.470 0.000 0.000 0.238 126 S C 1.206 175.828 174.600 0.036 0.000 0.998 126 S CA 1.252 59.469 58.200 0.028 0.000 0.957 126 S CB -0.088 63.127 63.200 0.027 0.000 0.764 126 S HN 0.730 nan 8.310 nan 0.000 0.514 127 D N 1.709 122.130 120.400 0.036 0.000 2.144 127 D HA 0.050 4.690 4.640 0.000 0.000 0.200 127 D C 0.630 176.965 176.300 0.058 0.000 0.978 127 D CA 0.912 54.938 54.000 0.044 0.000 0.833 127 D CB -0.075 40.749 40.800 0.040 0.000 0.961 127 D HN 0.471 nan 8.370 nan 0.000 0.470 128 K N 0.916 121.347 120.400 0.052 0.000 2.350 128 K HA 0.263 4.583 4.320 0.000 0.000 0.279 128 K C 0.456 177.100 176.600 0.073 0.000 1.027 128 K CA 0.008 56.333 56.287 0.063 0.000 0.969 128 K CB 1.592 34.115 32.500 0.037 0.000 0.954 128 K HN 0.065 nan 8.250 nan 0.000 0.474 129 S N 0.644 116.410 115.700 0.110 0.000 2.705 129 S HA 0.658 5.128 4.470 0.000 0.000 0.280 129 S C -1.213 173.498 174.600 0.186 0.000 1.174 129 S CA -0.799 57.479 58.200 0.131 0.000 0.823 129 S CB 1.803 65.088 63.200 0.142 0.000 1.162 129 S HN 0.242 nan 8.310 nan 0.000 0.487 130 V N 0.305 120.345 119.914 0.210 0.000 2.932 130 V HA 0.499 4.620 4.120 0.000 0.000 0.307 130 V C -1.085 175.201 176.094 0.319 0.000 1.147 130 V CA -0.680 61.783 62.300 0.273 0.000 0.951 130 V CB 1.805 33.723 31.823 0.158 0.000 1.031 130 V HN 1.242 nan 8.190 nan 0.000 0.426 131 c N 5.225 124.076 118.600 0.420 0.000 2.295 131 c HA 0.664 5.234 4.570 0.000 0.000 0.331 131 c C -0.059 174.338 174.090 0.512 0.000 1.280 131 c CA -0.653 55.941 56.329 0.441 0.000 1.746 131 c CB 0.495 43.287 42.510 0.471 0.000 2.328 131 c HN 0.679 nan 8.230 nan 0.000 0.521 132 L N 4.783 126.259 121.223 0.422 0.000 2.277 132 L HA 0.544 4.885 4.340 0.000 0.000 0.284 132 L C -0.713 176.342 176.870 0.308 0.000 1.028 132 L CA -0.116 54.954 54.840 0.383 0.000 0.835 132 L CB 0.101 42.353 42.059 0.321 0.000 1.215 132 L HN 0.626 nan 8.230 nan 0.000 0.425 133 F N 5.049 125.008 119.950 0.014 0.000 2.390 133 F HA 0.615 5.142 4.527 0.000 0.000 0.361 133 F C 0.076 175.909 175.800 0.054 0.000 1.124 133 F CA -0.186 57.630 58.000 -0.306 0.000 1.149 133 F CB 0.688 38.959 39.000 -1.216 0.000 1.160 133 F HN 0.590 nan 8.300 nan 0.000 0.501 134 T N 3.393 117.894 114.554 -0.088 0.000 2.883 134 T HA 0.424 4.774 4.350 0.000 0.000 0.296 134 T C -0.676 173.931 174.700 -0.154 0.000 1.117 134 T CA -0.377 61.663 62.100 -0.099 0.000 1.006 134 T CB 1.179 70.090 68.868 0.071 0.000 1.191 134 T HN 0.537 nan 8.240 nan 0.000 0.508 135 D N 0.054 120.289 120.400 -0.275 0.000 3.068 135 D HA -0.122 4.518 4.640 0.000 0.000 0.218 135 D C -0.196 176.001 176.300 -0.172 0.000 1.145 135 D CA 1.349 55.249 54.000 -0.167 0.000 0.896 135 D CB -2.123 38.711 40.800 0.056 0.000 1.105 135 D HN 0.548 nan 8.370 nan 0.000 0.423 136 F N 0.503 120.273 119.950 -0.300 0.000 2.370 136 F HA 0.532 5.059 4.527 0.000 0.000 0.324 136 F C 0.991 176.697 175.800 -0.157 0.000 1.116 136 F CA -1.345 56.506 58.000 -0.248 0.000 1.123 136 F CB 0.573 39.323 39.000 -0.417 0.000 1.238 136 F HN -0.216 nan 8.300 nan 0.000 0.536 137 D N 0.017 120.473 120.400 0.093 0.000 2.371 137 D HA 0.102 4.742 4.640 0.000 0.000 0.242 137 D C 0.606 176.949 176.300 0.072 0.000 1.218 137 D CA -0.598 53.413 54.000 0.019 0.000 0.945 137 D CB 0.794 41.620 40.800 0.043 0.000 1.137 137 D HN 0.530 nan 8.370 nan 0.000 0.464 138 S N -0.632 115.075 115.700 0.012 0.000 2.522 138 S HA -0.091 4.379 4.470 0.000 0.000 0.227 138 S C 1.327 175.978 174.600 0.084 0.000 0.986 138 S CA 0.434 58.651 58.200 0.027 0.000 0.929 138 S CB -0.147 63.041 63.200 -0.020 0.000 0.769 138 S HN 0.407 nan 8.310 nan 0.000 0.529 139 Q N 0.797 120.649 119.800 0.087 0.000 2.424 139 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 139 Q C 0.363 176.421 176.000 0.096 0.000 0.933 139 Q CA 0.367 56.216 55.803 0.076 0.000 0.929 139 Q CB -0.133 28.637 28.738 0.054 0.000 1.037 139 Q HN 0.209 nan 8.270 nan 0.000 0.511 140 T N 1.970 116.615 114.554 0.151 0.000 2.799 140 T HA 0.114 4.465 4.350 0.000 0.000 0.296 140 T C -0.059 174.690 174.700 0.083 0.000 0.947 140 T CA -0.108 62.062 62.100 0.117 0.000 1.141 140 T CB 0.094 69.052 68.868 0.150 0.000 0.891 140 T HN 0.104 nan 8.240 nan 0.000 0.533 141 N N 2.987 121.711 118.700 0.040 0.000 2.425 141 N HA 0.255 4.996 4.740 0.000 0.000 0.268 141 N C -0.633 174.893 175.510 0.025 0.000 0.991 141 N CA -0.335 52.742 53.050 0.045 0.000 0.931 141 N CB 1.762 40.278 38.487 0.048 0.000 1.130 141 N HN 0.272 nan 8.380 nan 0.000 0.493 142 V N 2.457 122.398 119.914 0.046 0.000 2.372 142 V HA 0.106 4.226 4.120 0.000 0.000 0.261 142 V C 0.918 177.075 176.094 0.104 0.000 1.055 142 V CA -0.242 62.110 62.300 0.086 0.000 0.930 142 V CB 0.459 32.366 31.823 0.140 0.000 1.031 142 V HN 0.565 nan 8.190 nan 0.000 0.479 143 S N 3.959 119.715 115.700 0.092 0.000 2.640 143 S HA 0.326 4.796 4.470 0.000 0.000 0.262 143 S C 0.053 174.691 174.600 0.064 0.000 1.232 143 S CA -0.619 57.619 58.200 0.064 0.000 0.988 143 S CB 0.588 63.812 63.200 0.039 0.000 1.034 143 S HN 0.733 nan 8.310 nan 0.000 0.569 144 Q N 0.648 120.465 119.800 0.027 0.000 2.215 144 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 144 Q C -0.258 175.723 176.000 -0.032 0.000 0.972 144 Q CA -0.321 55.483 55.803 0.002 0.000 0.889 144 Q CB 1.657 30.393 28.738 -0.002 0.000 1.281 144 Q HN 0.589 nan 8.270 nan 0.000 0.456 145 S N 0.315 115.970 115.700 -0.074 0.000 2.565 145 S HA 0.122 4.592 4.470 0.000 0.000 0.274 145 S C 0.893 175.439 174.600 -0.090 0.000 1.309 145 S CA -0.169 57.968 58.200 -0.105 0.000 1.043 145 S CB 0.555 63.648 63.200 -0.180 0.000 0.939 145 S HN 0.460 nan 8.310 nan 0.000 0.504 146 K N 2.082 122.435 120.400 -0.078 0.000 2.044 146 K HA -0.005 4.315 4.320 0.000 0.000 0.204 146 K C 0.144 176.689 176.600 -0.091 0.000 1.049 146 K CA 0.652 56.897 56.287 -0.069 0.000 0.945 146 K CB -0.169 32.300 32.500 -0.052 0.000 0.724 146 K HN 0.611 nan 8.250 nan 0.000 0.440 147 D N 0.884 121.219 120.400 -0.108 0.000 2.479 147 D HA -0.074 4.566 4.640 0.000 0.000 0.257 147 D C 0.795 176.978 176.300 -0.195 0.000 1.230 147 D CA 0.158 54.075 54.000 -0.139 0.000 0.912 147 D CB 0.691 41.404 40.800 -0.145 0.000 1.130 147 D HN 0.145 nan 8.370 nan 0.000 0.515 148 S N 2.211 117.814 115.700 -0.162 0.000 2.607 148 S HA -0.076 4.394 4.470 0.000 0.000 0.224 148 S C 0.883 175.329 174.600 -0.257 0.000 0.969 148 S CA 0.273 58.373 58.200 -0.166 0.000 0.927 148 S CB 0.190 63.336 63.200 -0.090 0.000 0.772 148 S HN 0.451 nan 8.310 nan 0.000 0.533 149 D N 0.860 121.069 120.400 -0.319 0.000 2.350 149 D HA 0.167 4.807 4.640 0.000 0.000 0.213 149 D C -0.099 175.690 176.300 -0.852 0.000 1.031 149 D CA 0.264 53.999 54.000 -0.442 0.000 0.861 149 D CB 0.623 41.266 40.800 -0.262 0.000 0.926 149 D HN 0.297 nan 8.370 nan 0.000 0.520 150 V N 1.728 121.162 119.914 -0.799 0.000 2.398 150 V HA 0.210 4.330 4.120 0.000 0.000 0.286 150 V C -0.883 174.628 176.094 -0.972 0.000 1.026 150 V CA -0.748 60.974 62.300 -0.965 0.000 0.868 150 V CB 0.941 32.418 31.823 -0.578 0.000 0.982 150 V HN -0.027 nan 8.190 nan 0.000 0.443 151 Y N 4.984 124.800 120.300 -0.806 0.000 2.335 151 Y HA 0.755 5.305 4.550 0.000 0.000 0.338 151 Y C -0.096 175.360 175.900 -0.740 0.000 0.977 151 Y CA -1.042 56.541 58.100 -0.862 0.000 1.114 151 Y CB 1.076 38.721 38.460 -1.359 0.000 1.182 151 Y HN 0.402 nan 8.280 nan 0.000 0.463 152 I N 2.887 123.312 120.570 -0.242 0.000 2.509 152 I HA 0.400 4.570 4.170 0.000 0.000 0.293 152 I C -0.156 176.010 176.117 0.082 0.000 1.020 152 I CA -0.907 60.366 61.300 -0.044 0.000 1.088 152 I CB 2.448 40.437 38.000 -0.019 0.000 1.267 152 I HN 0.696 nan 8.210 nan 0.000 0.430 153 T N 0.238 114.930 114.554 0.230 0.000 2.909 153 T HA 0.276 4.626 4.350 0.000 0.000 0.286 153 T C -0.187 174.645 174.700 0.221 0.000 1.002 153 T CA -0.818 61.422 62.100 0.234 0.000 1.074 153 T CB 1.420 70.471 68.868 0.305 0.000 0.984 153 T HN 0.612 nan 8.240 nan 0.000 0.495 154 D N 1.746 122.245 120.400 0.165 0.000 2.474 154 D HA 0.008 4.648 4.640 0.000 0.000 0.232 154 D C 0.638 177.048 176.300 0.184 0.000 1.177 154 D CA -0.016 54.076 54.000 0.152 0.000 0.876 154 D CB 0.601 41.464 40.800 0.105 0.000 1.208 154 D HN 0.762 nan 8.370 nan 0.000 0.464 155 K N 1.330 121.848 120.400 0.196 0.000 2.286 155 K HA 0.323 4.643 4.320 0.000 0.000 0.256 155 K C -0.347 176.331 176.600 0.130 0.000 0.999 155 K CA -0.740 55.675 56.287 0.215 0.000 0.908 155 K CB 0.492 33.168 32.500 0.293 0.000 0.981 155 K HN 0.600 nan 8.250 nan 0.000 0.500 156 C N -1.197 118.160 119.300 0.096 0.000 3.239 156 C HA 0.629 5.089 4.460 0.000 0.000 0.317 156 C C -1.085 173.906 174.990 0.002 0.000 1.310 156 C CA -0.907 58.145 59.018 0.056 0.000 1.371 156 C CB 1.015 28.808 27.740 0.088 0.000 1.714 156 C HN 0.604 nan 8.230 nan 0.000 0.473 157 V N 4.514 124.422 119.914 -0.010 0.000 2.384 157 V HA 0.573 4.693 4.120 0.000 0.000 0.287 157 V C 0.173 176.246 176.094 -0.035 0.000 1.020 157 V CA -0.355 61.908 62.300 -0.062 0.000 0.850 157 V CB 1.160 32.943 31.823 -0.066 0.000 0.987 157 V HN 0.962 nan 8.190 nan 0.000 0.436 158 L N 1.755 122.941 121.223 -0.062 0.000 2.334 158 L HA 0.813 5.153 4.340 0.000 0.000 0.270 158 L C -0.986 175.852 176.870 -0.053 0.000 1.018 158 L CA -0.296 54.529 54.840 -0.024 0.000 0.811 158 L CB 2.187 44.255 42.059 0.015 0.000 1.271 158 L HN 0.499 nan 8.230 nan 0.000 0.443 159 D N 3.297 123.692 120.400 -0.008 0.000 2.454 159 D HA 0.361 5.001 4.640 0.000 0.000 0.247 159 D C -0.485 175.840 176.300 0.042 0.000 1.129 159 D CA -0.276 53.720 54.000 -0.006 0.000 0.877 159 D CB 1.170 41.971 40.800 0.003 0.000 1.082 159 D HN 0.609 nan 8.370 nan 0.000 0.537 160 M N 3.920 123.576 119.600 0.093 0.000 3.237 160 M HA 0.200 4.680 4.480 0.000 0.000 0.266 160 M C 1.646 178.004 176.300 0.098 0.000 1.456 160 M CA -0.218 55.157 55.300 0.125 0.000 1.593 160 M CB 0.471 33.198 32.600 0.212 0.000 1.129 160 M HN 0.141 nan 8.290 nan 0.000 0.547 161 R N 0.454 120.989 120.500 0.059 0.000 2.134 161 R HA -0.199 4.141 4.340 0.000 0.000 0.248 161 R C 2.332 178.659 176.300 0.045 0.000 1.143 161 R CA 2.343 58.469 56.100 0.043 0.000 0.957 161 R CB -0.350 29.967 30.300 0.030 0.000 0.867 161 R HN 0.686 nan 8.270 nan 0.000 0.441 162 S N -0.104 115.621 115.700 0.041 0.000 2.406 162 S HA -0.085 4.385 4.470 0.000 0.000 0.228 162 S C 1.833 176.455 174.600 0.036 0.000 1.020 162 S CA 0.983 59.202 58.200 0.031 0.000 0.965 162 S CB -0.048 63.164 63.200 0.021 0.000 0.798 162 S HN 0.240 nan 8.310 nan 0.000 0.488 163 M N 1.242 120.875 119.600 0.056 0.000 2.561 163 M HA 0.141 4.621 4.480 0.000 0.000 0.238 163 M C 0.015 176.383 176.300 0.113 0.000 1.131 163 M CA 0.230 55.567 55.300 0.063 0.000 1.046 163 M CB -0.244 32.384 32.600 0.046 0.000 1.532 163 M HN 0.096 nan 8.290 nan 0.000 0.497 164 D N 1.407 121.868 120.400 0.102 0.000 2.686 164 D HA -0.235 4.405 4.640 0.000 0.000 0.235 164 D C -1.242 175.149 176.300 0.151 0.000 1.160 164 D CA 0.843 54.898 54.000 0.092 0.000 0.645 164 D CB -0.833 40.003 40.800 0.060 0.000 1.039 164 D HN 0.367 nan 8.370 nan 0.000 0.423 165 F N 0.738 120.680 119.950 -0.014 0.000 2.612 165 F HA 0.396 4.924 4.527 0.000 0.000 0.332 165 F C -0.391 175.394 175.800 -0.026 0.000 1.167 165 F CA -0.896 57.092 58.000 -0.020 0.000 0.970 165 F CB 0.839 39.828 39.000 -0.018 0.000 1.234 165 F HN -0.286 nan 8.300 nan 0.000 0.453 166 K N 3.697 123.719 120.400 -0.629 0.000 2.098 166 K HA 0.685 5.005 4.320 0.000 0.000 0.261 166 K C -0.578 175.424 176.600 -0.997 0.000 0.987 166 K CA -0.776 55.143 56.287 -0.613 0.000 0.916 166 K CB 1.739 34.041 32.500 -0.330 0.000 1.039 166 K HN 0.680 nan 8.250 nan 0.000 0.455 167 S N 0.778 116.116 115.700 -0.603 0.000 2.556 167 S HA 0.343 4.813 4.470 0.000 0.000 0.271 167 S C -1.125 173.254 174.600 -0.368 0.000 1.135 167 S CA -1.064 56.839 58.200 -0.495 0.000 0.858 167 S CB 1.173 64.201 63.200 -0.287 0.000 1.114 167 S HN 0.662 nan 8.310 nan 0.000 0.468 168 N N 0.579 118.970 118.700 -0.516 0.000 2.492 168 N HA 0.742 5.482 4.740 0.000 0.000 0.289 168 N C -1.252 173.920 175.510 -0.563 0.000 1.133 168 N CA -0.670 51.990 53.050 -0.651 0.000 0.961 168 N CB 1.580 39.283 38.487 -1.307 0.000 1.186 168 N HN 0.801 nan 8.380 nan 0.000 0.493 169 S N -0.007 115.545 115.700 -0.246 0.000 2.592 169 S HA 0.715 5.185 4.470 0.000 0.000 0.275 169 S C -1.236 173.484 174.600 0.200 0.000 1.169 169 S CA -0.986 57.222 58.200 0.013 0.000 0.958 169 S CB 1.558 64.784 63.200 0.043 0.000 1.095 169 S HN 0.643 nan 8.310 nan 0.000 0.471 170 A N 2.140 125.147 122.820 0.312 0.000 2.374 170 A HA 0.929 5.250 4.320 0.000 0.000 0.317 170 A C -0.838 177.032 177.584 0.476 0.000 1.094 170 A CA -0.920 51.347 52.037 0.384 0.000 0.765 170 A CB 1.421 20.670 19.000 0.415 0.000 1.268 170 A HN 0.972 nan 8.150 nan 0.000 0.438 171 V N 0.314 120.539 119.914 0.519 0.000 2.680 171 V HA 0.856 4.977 4.120 0.000 0.000 0.309 171 V C 0.228 176.703 176.094 0.634 0.000 1.052 171 V CA -0.235 62.412 62.300 0.579 0.000 0.908 171 V CB 1.571 33.660 31.823 0.443 0.000 1.001 171 V HN 1.468 nan 8.190 nan 0.000 0.431 172 A N 3.497 126.691 122.820 0.623 0.000 2.475 172 A HA 1.038 5.358 4.320 0.000 0.000 0.301 172 A C -1.438 176.485 177.584 0.566 0.000 1.059 172 A CA -0.588 51.670 52.037 0.370 0.000 0.710 172 A CB 1.732 20.678 19.000 -0.090 0.000 1.288 172 A HN 1.619 nan 8.150 nan 0.000 0.408 173 W N 0.318 121.589 121.300 -0.049 0.000 3.057 173 W HA 0.751 5.411 4.660 0.000 0.000 0.328 173 W C -0.887 175.314 176.519 -0.530 0.000 1.232 173 W CA -0.061 57.166 57.345 -0.197 0.000 1.187 173 W CB 0.540 30.029 29.460 0.049 0.000 1.417 173 W HN 1.326 nan 8.180 nan 0.000 0.569 174 S N 0.406 115.795 115.700 -0.518 0.000 2.636 174 S HA 0.506 4.976 4.470 0.000 0.000 0.266 174 S C -2.141 172.422 174.600 -0.062 0.000 1.147 174 S CA -0.891 57.052 58.200 -0.430 0.000 0.815 174 S CB 0.870 63.575 63.200 -0.824 0.000 1.119 174 S HN 0.856 nan 8.310 nan 0.000 0.470 175 N N 1.537 120.241 118.700 0.007 0.000 2.524 175 N HA 0.599 5.339 4.740 0.000 0.000 0.261 175 N C -0.555 174.962 175.510 0.011 0.000 0.998 175 N CA -0.844 52.239 53.050 0.055 0.000 0.915 175 N CB 1.726 40.272 38.487 0.098 0.000 1.187 175 N HN 0.447 nan 8.380 nan 0.000 0.507 176 K N 0.254 120.672 120.400 0.029 0.000 1.754 176 K HA 0.430 4.750 4.320 0.000 0.000 0.264 176 K C 0.398 177.029 176.600 0.051 0.000 0.932 176 K CA -0.387 55.914 56.287 0.023 0.000 0.833 176 K CB 0.880 33.385 32.500 0.008 0.000 2.355 176 K HN 0.465 nan 8.250 nan 0.000 0.873 177 S N -0.391 115.335 115.700 0.044 0.000 2.741 177 S HA 0.017 4.487 4.470 0.000 0.000 0.245 177 S C 0.048 174.674 174.600 0.043 0.000 1.083 177 S CA 0.084 58.309 58.200 0.042 0.000 0.873 177 S CB -0.136 63.077 63.200 0.022 0.000 0.814 177 S HN 0.545 nan 8.310 nan 0.000 0.476 178 D N 1.544 121.968 120.400 0.040 0.000 3.179 178 D HA 0.396 5.036 4.640 0.000 0.000 0.267 178 D C -0.776 175.568 176.300 0.073 0.000 1.348 178 D CA -0.437 53.579 54.000 0.027 0.000 0.897 178 D CB -0.459 40.340 40.800 -0.002 0.000 1.062 178 D HN 0.409 nan 8.370 nan 0.000 0.494 179 F N 1.049 120.965 119.950 -0.058 0.000 2.518 179 F HA 0.701 5.229 4.527 0.000 0.000 0.323 179 F C -1.325 174.446 175.800 -0.049 0.000 1.129 179 F CA -0.927 57.030 58.000 -0.072 0.000 0.920 179 F CB 1.517 40.464 39.000 -0.088 0.000 1.160 179 F HN 0.143 nan 8.300 nan 0.000 0.440 180 A N 3.982 126.248 122.820 -0.924 0.000 2.515 180 A HA 0.466 4.786 4.320 0.000 0.000 0.296 180 A C 0.176 177.243 177.584 -0.862 0.000 1.094 180 A CA -0.602 51.004 52.037 -0.718 0.000 0.718 180 A CB 0.838 19.630 19.000 -0.346 0.000 1.307 180 A HN 0.970 nan 8.150 nan 0.000 0.408 181 c N 0.590 118.920 118.600 -0.450 0.000 2.422 181 c HA 0.069 4.639 4.570 0.000 0.000 0.286 181 c C 2.825 176.856 174.090 -0.099 0.000 1.412 181 c CA 1.477 57.696 56.329 -0.183 0.000 1.786 181 c CB -1.736 40.791 42.510 0.029 0.000 1.835 181 c HN 0.891 nan 8.230 nan 0.000 0.533 182 A N 2.617 125.281 122.820 -0.260 0.000 1.832 182 A HA -0.137 4.183 4.320 0.000 0.000 0.214 182 A C 1.669 179.069 177.584 -0.306 0.000 1.204 182 A CA 1.904 53.691 52.037 -0.416 0.000 0.606 182 A CB -0.665 18.063 19.000 -0.453 0.000 0.849 182 A HN 0.681 nan 8.150 nan 0.000 0.445 183 N N 0.143 118.668 118.700 -0.291 0.000 2.322 183 N HA 0.375 5.115 4.740 0.000 0.000 0.216 183 N C 0.861 176.243 175.510 -0.214 0.000 1.144 183 N CA 0.825 53.746 53.050 -0.214 0.000 0.830 183 N CB -0.144 38.232 38.487 -0.186 0.000 1.034 183 N HN 0.347 nan 8.380 nan 0.000 0.484 184 A N 0.203 122.855 122.820 -0.280 0.000 1.902 184 A HA 0.039 4.360 4.320 0.000 0.000 0.217 184 A C 0.828 178.148 177.584 -0.441 0.000 1.181 184 A CA 0.867 52.694 52.037 -0.351 0.000 0.623 184 A CB -0.569 18.179 19.000 -0.419 0.000 0.818 184 A HN 0.332 nan 8.150 nan 0.000 0.443 185 F N -0.001 119.895 119.950 -0.090 0.000 2.735 185 F HA 0.158 4.685 4.527 0.000 0.000 0.304 185 F C 1.619 177.326 175.800 -0.156 0.000 1.119 185 F CA -0.106 57.801 58.000 -0.155 0.000 1.280 185 F CB 0.098 38.874 39.000 -0.372 0.000 0.994 185 F HN 0.372 nan 8.300 nan 0.000 0.520 186 N N 0.660 119.363 118.700 0.005 0.000 2.459 186 N HA -0.176 4.564 4.740 0.000 0.000 0.181 186 N C 1.074 176.571 175.510 -0.022 0.000 1.046 186 N CA 0.995 54.034 53.050 -0.019 0.000 0.904 186 N CB -0.400 38.053 38.487 -0.057 0.000 0.964 186 N HN 0.451 nan 8.380 nan 0.000 0.444 187 N N -0.206 118.480 118.700 -0.024 0.000 2.494 187 N HA -0.004 4.736 4.740 0.000 0.000 0.182 187 N C -0.384 175.126 175.510 -0.000 0.000 1.076 187 N CA -0.042 52.997 53.050 -0.019 0.000 0.908 187 N CB 0.282 38.750 38.487 -0.031 0.000 0.967 187 N HN 0.083 nan 8.380 nan 0.000 0.449 188 S N 0.431 116.142 115.700 0.018 0.000 2.646 188 S HA 0.358 4.828 4.470 0.000 0.000 0.276 188 S C 0.073 174.666 174.600 -0.012 0.000 1.222 188 S CA -0.593 57.620 58.200 0.021 0.000 1.014 188 S CB 1.528 64.766 63.200 0.063 0.000 0.991 188 S HN 0.108 nan 8.310 nan 0.000 0.533 189 I N 3.822 124.386 120.570 -0.009 0.000 2.389 189 I HA 0.108 4.278 4.170 0.000 0.000 0.295 189 I C 0.263 176.365 176.117 -0.026 0.000 1.117 189 I CA -0.129 61.165 61.300 -0.009 0.000 1.317 189 I CB -0.244 37.760 38.000 0.006 0.000 1.431 189 I HN 0.426 nan 8.210 nan 0.000 0.521 190 I N 5.861 126.408 120.570 -0.037 0.000 2.440 190 I HA 0.540 4.711 4.170 0.000 0.000 0.294 190 I C -2.478 173.644 176.117 0.009 0.000 0.995 190 I CA -2.811 58.454 61.300 -0.059 0.000 1.306 190 I CB 0.097 38.043 38.000 -0.090 0.000 1.407 190 I HN 0.233 nan 8.210 nan 0.000 0.501 191 P HA 0.153 nan 4.420 nan 0.000 0.266 191 P C 0.559 177.886 177.300 0.045 0.000 1.215 191 P CA 0.002 63.138 63.100 0.061 0.000 0.763 191 P CB 0.439 32.200 31.700 0.100 0.000 0.806 192 E N 2.129 122.357 120.200 0.047 0.000 2.171 192 E HA -0.231 4.119 4.350 0.000 0.000 0.197 192 E C 0.547 177.188 176.600 0.069 0.000 0.997 192 E CA 1.583 58.016 56.400 0.055 0.000 0.810 192 E CB -0.172 29.556 29.700 0.047 0.000 0.738 192 E HN 0.659 nan 8.360 nan 0.000 0.467 193 D N 0.005 120.440 120.400 0.059 0.000 2.358 193 D HA -0.020 4.620 4.640 0.000 0.000 0.224 193 D C -0.191 176.138 176.300 0.049 0.000 1.123 193 D CA -0.117 53.922 54.000 0.066 0.000 0.833 193 D CB -0.222 40.614 40.800 0.059 0.000 0.946 193 D HN -0.272 nan 8.370 nan 0.000 0.505 194 T N 1.624 116.170 114.554 -0.012 0.000 2.750 194 T HA -0.089 4.261 4.350 0.000 0.000 0.277 194 T C -0.120 174.396 174.700 -0.306 0.000 0.996 194 T CA -0.199 61.800 62.100 -0.168 0.000 1.195 194 T CB -0.340 68.335 68.868 -0.323 0.000 0.963 194 T HN 0.192 nan 8.240 nan 0.000 0.516 195 F N 5.922 125.681 119.950 -0.318 0.000 2.502 195 F HA 0.439 4.967 4.527 0.000 0.000 0.371 195 F C -0.903 174.670 175.800 -0.378 0.000 1.083 195 F CA -1.831 56.037 58.000 -0.219 0.000 1.174 195 F CB -0.441 38.523 39.000 -0.060 0.000 1.096 195 F HN 0.360 nan 8.300 nan 0.000 0.545 196 F N 7.263 127.018 119.950 -0.324 0.000 2.427 196 F HA 0.510 5.037 4.527 0.000 0.000 0.346 196 F C -1.868 173.615 175.800 -0.529 0.000 1.120 196 F CA -2.222 55.512 58.000 -0.443 0.000 1.033 196 F CB 0.608 39.506 39.000 -0.171 0.000 1.126 196 F HN 0.409 nan 8.300 nan 0.000 0.462 197 P HA 0.447 nan 4.420 nan 0.000 0.277 197 P C -0.479 176.860 177.300 0.064 0.000 1.271 197 P CA -0.314 62.716 63.100 -0.118 0.000 0.795 197 P CB 0.766 32.443 31.700 -0.038 0.000 1.101 198 S N 0.000 115.769 115.700 0.116 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.254 58.200 0.090 0.000 1.107 198 S CB 0.000 63.234 63.200 0.058 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517