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 1b55_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXSEMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.067 0.000 1.274 2 A CA 0.000 52.105 52.037 0.113 0.000 0.836 2 A CB 0.000 19.089 19.000 0.148 0.000 0.831 3 A N -0.744 122.109 122.820 0.056 0.000 2.068 3 A HA 0.530 4.850 4.320 0.000 0.000 0.274 3 A C -0.562 177.040 177.584 0.030 0.000 0.977 3 A CA 0.026 52.084 52.037 0.035 0.000 0.824 3 A CB -0.457 18.556 19.000 0.022 0.000 0.867 3 A HN 1.512 nan 8.150 nan 0.000 0.338 4 V N 2.452 122.387 119.914 0.035 0.000 3.139 4 V HA 0.171 4.292 4.120 0.000 0.000 0.307 4 V C 1.138 177.234 176.094 0.002 0.000 1.095 4 V CA 1.357 63.681 62.300 0.040 0.000 1.160 4 V CB 1.057 32.916 31.823 0.060 0.000 1.003 4 V HN 0.802 nan 8.190 nan 0.000 0.489 5 I N 2.292 122.845 120.570 -0.027 0.000 4.442 5 I HA 0.360 4.530 4.170 0.000 0.000 0.331 5 I C -0.410 175.605 176.117 -0.169 0.000 1.364 5 I CA 0.650 61.892 61.300 -0.097 0.000 1.207 5 I CB 0.853 38.777 38.000 -0.126 0.000 1.298 5 I HN 0.371 nan 8.210 nan 0.000 0.463 6 L N -0.244 120.921 121.223 -0.097 0.000 3.172 6 L HA 0.418 4.758 4.340 0.000 0.000 0.278 6 L C -1.797 175.266 176.870 0.322 0.000 0.979 6 L CA -0.576 54.211 54.840 -0.088 0.000 1.017 6 L CB 1.447 43.013 42.059 -0.822 0.000 1.540 6 L HN 0.075 nan 8.230 nan 0.000 0.392 7 E N 0.224 120.839 120.200 0.693 0.000 3.683 7 E HA 0.630 4.980 4.350 0.000 0.000 0.388 7 E C -1.996 174.782 176.600 0.296 0.000 1.016 7 E CA -0.033 56.664 56.400 0.494 0.000 0.784 7 E CB 0.871 30.708 29.700 0.229 0.000 1.309 7 E HN 0.592 nan 8.360 nan 0.000 0.485 8 S N 2.757 118.496 115.700 0.065 0.000 2.790 8 S HA 0.626 5.096 4.470 0.000 0.000 0.292 8 S C -1.200 173.129 174.600 -0.452 0.000 1.197 8 S CA -0.735 57.276 58.200 -0.314 0.000 0.851 8 S CB 0.981 63.761 63.200 -0.699 0.000 1.217 8 S HN 0.457 nan 8.310 nan 0.000 0.526 9 I N 2.137 122.355 120.570 -0.588 0.000 2.493 9 I HA 0.420 4.590 4.170 0.000 0.000 0.279 9 I C -1.627 174.286 176.117 -0.341 0.000 1.045 9 I CA -0.094 61.020 61.300 -0.310 0.000 1.106 9 I CB 0.587 38.487 38.000 -0.167 0.000 1.216 9 I HN 0.350 nan 8.210 nan 0.000 0.459 10 F N 5.148 125.120 119.950 0.037 0.000 2.572 10 F HA 0.556 5.083 4.527 0.000 0.000 0.342 10 F C -0.006 175.551 175.800 -0.404 0.000 1.064 10 F CA -1.006 56.847 58.000 -0.244 0.000 1.008 10 F CB 0.916 39.679 39.000 -0.394 0.000 1.303 10 F HN 0.139 nan 8.300 nan 0.000 0.492 11 L N 1.793 122.677 121.223 -0.565 0.000 2.399 11 L HA 0.586 4.926 4.340 0.000 0.000 0.265 11 L C -0.718 176.140 176.870 -0.021 0.000 1.089 11 L CA -0.418 54.144 54.840 -0.463 0.000 0.802 11 L CB 1.127 42.747 42.059 -0.732 0.000 1.180 11 L HN 0.734 nan 8.230 nan 0.000 0.454 12 K N 2.774 123.168 120.400 -0.009 0.000 2.543 12 K HA 0.494 4.814 4.320 0.000 0.000 0.255 12 K C -1.298 175.242 176.600 -0.100 0.000 0.934 12 K CA -0.855 55.468 56.287 0.061 0.000 0.810 12 K CB 1.269 33.797 32.500 0.047 0.000 1.315 12 K HN 0.631 nan 8.250 nan 0.000 0.433 13 R N 1.710 122.139 120.500 -0.118 0.000 2.560 13 R HA 0.218 4.558 4.340 0.000 0.000 0.270 13 R C -0.424 175.710 176.300 -0.277 0.000 1.074 13 R CA -0.384 55.377 56.100 -0.565 0.000 1.140 13 R CB 1.324 31.307 30.300 -0.528 0.000 1.073 13 R HN 0.776 nan 8.270 nan 0.000 0.527 14 S N 1.132 116.644 115.700 -0.312 0.000 2.546 14 S HA -0.062 4.408 4.470 0.000 0.000 0.290 14 S C 0.889 175.448 174.600 -0.068 0.000 1.290 14 S CA 0.128 58.246 58.200 -0.137 0.000 1.069 14 S CB 0.927 64.060 63.200 -0.111 0.000 0.846 14 S HN 0.762 nan 8.310 nan 0.000 0.495 15 Q N 2.252 122.035 119.800 -0.028 0.000 2.378 15 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 15 Q C 1.039 177.007 176.000 -0.053 0.000 0.954 15 Q CA 0.707 56.501 55.803 -0.016 0.000 0.901 15 Q CB -0.048 28.717 28.738 0.044 0.000 0.981 15 Q HN 0.951 nan 8.270 nan 0.000 0.483 16 Q N -1.168 118.605 119.800 -0.045 0.000 2.332 16 Q HA -0.363 3.977 4.340 0.000 0.000 0.222 16 Q C 0.710 176.669 176.000 -0.070 0.000 0.758 16 Q CA 1.142 56.911 55.803 -0.057 0.000 1.355 16 Q CB -0.510 28.187 28.738 -0.068 0.000 1.705 16 Q HN 0.183 nan 8.270 nan 0.000 0.638 17 K N 0.730 121.092 120.400 -0.063 0.000 2.159 17 K HA -0.225 4.095 4.320 0.000 0.000 0.217 17 K C 0.131 176.700 176.600 -0.053 0.000 1.048 17 K CA 2.243 58.495 56.287 -0.060 0.000 0.941 17 K CB -0.041 32.443 32.500 -0.026 0.000 0.738 17 K HN 0.281 nan 8.250 nan 0.000 0.469 18 K N 0.137 120.514 120.400 -0.038 0.000 2.098 18 K HA 0.140 4.460 4.320 0.000 0.000 0.261 18 K C 0.744 177.326 176.600 -0.031 0.000 0.987 18 K CA -0.376 55.892 56.287 -0.032 0.000 0.916 18 K CB 1.132 33.619 32.500 -0.021 0.000 1.039 18 K HN -0.044 nan 8.250 nan 0.000 0.455 19 K N 0.360 120.745 120.400 -0.026 0.000 2.097 19 K HA -0.158 4.162 4.320 0.000 0.000 0.205 19 K C 2.096 178.690 176.600 -0.010 0.000 1.050 19 K CA 1.905 58.180 56.287 -0.019 0.000 0.938 19 K CB -0.283 32.208 32.500 -0.015 0.000 0.718 19 K HN 0.789 nan 8.250 nan 0.000 0.442 20 T N -0.004 114.545 114.554 -0.009 0.000 2.708 20 T HA -0.105 4.245 4.350 0.000 0.000 0.266 20 T C 1.133 175.831 174.700 -0.003 0.000 1.037 20 T CA 0.769 62.867 62.100 -0.004 0.000 1.146 20 T CB -0.534 68.331 68.868 -0.004 0.000 0.865 20 T HN 0.004 nan 8.240 nan 0.000 0.435 21 S N 4.714 120.409 115.700 -0.009 0.000 3.074 21 S HA 0.109 4.579 4.470 0.000 0.000 0.359 21 S C -1.908 172.689 174.600 -0.004 0.000 1.207 21 S CA -0.556 57.638 58.200 -0.009 0.000 1.061 21 S CB 0.145 63.334 63.200 -0.017 0.000 0.769 21 S HN 0.582 nan 8.310 nan 0.000 0.512 22 P HA 0.302 nan 4.420 nan 0.000 0.279 22 P C -0.580 176.718 177.300 -0.004 0.000 1.282 22 P CA -0.764 62.341 63.100 0.009 0.000 0.788 22 P CB 0.605 32.314 31.700 0.015 0.000 1.139 23 L N 1.865 123.090 121.223 0.003 0.000 2.295 23 L HA 0.468 4.808 4.340 0.000 0.000 0.285 23 L C -0.263 176.580 176.870 -0.045 0.000 1.035 23 L CA 0.162 54.976 54.840 -0.043 0.000 0.806 23 L CB 0.256 42.304 42.059 -0.019 0.000 1.214 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 N N 2.410 121.015 118.700 -0.159 0.000 3.116 24 N HA 0.523 5.263 4.740 0.000 0.000 0.244 24 N C -1.705 173.643 175.510 -0.271 0.000 1.485 24 N CA -0.715 52.317 53.050 -0.030 0.000 0.884 24 N CB 0.575 39.120 38.487 0.096 0.000 1.415 24 N HN 0.116 nan 8.380 nan 0.000 0.524 25 F N -0.516 119.375 119.950 -0.099 0.000 2.508 25 F HA 0.637 5.164 4.527 0.000 0.000 0.325 25 F C 0.324 176.050 175.800 -0.123 0.000 1.090 25 F CA -0.601 57.306 58.000 -0.154 0.000 0.945 25 F CB 1.788 40.625 39.000 -0.271 0.000 1.156 25 F HN 0.118 nan 8.300 nan 0.000 0.463 26 K N 1.425 121.849 120.400 0.039 0.000 2.385 26 K HA 0.414 4.734 4.320 0.000 0.000 0.248 26 K C -1.042 175.531 176.600 -0.046 0.000 0.955 26 K CA -1.061 55.227 56.287 0.002 0.000 0.816 26 K CB 3.144 35.640 32.500 -0.006 0.000 1.250 26 K HN 0.558 nan 8.250 nan 0.000 0.434 27 K N 2.482 122.859 120.400 -0.038 0.000 2.227 27 K HA 0.276 4.596 4.320 0.000 0.000 0.280 27 K C -0.370 176.218 176.600 -0.020 0.000 1.041 27 K CA -0.381 55.860 56.287 -0.076 0.000 0.905 27 K CB 0.731 33.226 32.500 -0.008 0.000 1.068 27 K HN 0.364 nan 8.250 nan 0.000 0.470 28 R N 2.409 122.892 120.500 -0.028 0.000 2.799 28 R HA 0.369 4.709 4.340 0.000 0.000 0.270 28 R C -1.445 174.851 176.300 -0.006 0.000 1.010 28 R CA -1.184 54.889 56.100 -0.044 0.000 0.916 28 R CB 0.998 31.127 30.300 -0.285 0.000 1.228 28 R HN 0.394 nan 8.270 nan 0.000 0.469 29 L N 1.742 122.987 121.223 0.036 0.000 2.262 29 L HA 0.473 4.813 4.340 0.000 0.000 0.288 29 L C -1.308 175.682 176.870 0.201 0.000 1.035 29 L CA -0.039 54.856 54.840 0.092 0.000 0.820 29 L CB 0.203 42.334 42.059 0.120 0.000 1.204 29 L HN 0.353 nan 8.230 nan 0.000 0.424 30 F N 5.345 125.328 119.950 0.054 0.000 2.404 30 F HA 0.513 5.040 4.527 0.000 0.000 0.339 30 F C 0.164 176.178 175.800 0.356 0.000 1.105 30 F CA -0.374 57.733 58.000 0.179 0.000 1.087 30 F CB 1.096 40.055 39.000 -0.070 0.000 1.143 30 F HN 0.279 nan 8.300 nan 0.000 0.491 31 L N 3.518 125.148 121.223 0.679 0.000 2.335 31 L HA 0.659 4.999 4.340 0.000 0.000 0.268 31 L C -1.228 176.021 176.870 0.632 0.000 1.016 31 L CA -1.335 53.874 54.840 0.614 0.000 0.805 31 L CB 1.894 44.190 42.059 0.395 0.000 1.311 31 L HN 0.370 nan 8.230 nan 0.000 0.456 32 L N 0.806 122.242 121.223 0.354 0.000 2.562 32 L HA 0.525 4.865 4.340 0.000 0.000 0.266 32 L C -0.199 176.717 176.870 0.076 0.000 0.949 32 L CA 0.073 55.017 54.840 0.174 0.000 0.879 32 L CB 1.689 43.687 42.059 -0.103 0.000 1.278 32 L HN 0.851 nan 8.230 nan 0.000 0.404 33 T N 0.759 115.356 114.554 0.072 0.000 2.598 33 T HA 0.608 4.959 4.350 0.000 0.000 0.254 33 T C 1.023 175.693 174.700 -0.049 0.000 0.889 33 T CA 0.192 62.302 62.100 0.017 0.000 1.091 33 T CB 0.673 69.576 68.868 0.059 0.000 1.437 33 T HN 0.393 nan 8.240 nan 0.000 0.542 34 V N -0.927 118.897 119.914 -0.149 0.000 2.581 34 V HA 0.100 4.220 4.120 0.000 0.000 0.240 34 V C 2.542 178.407 176.094 -0.382 0.000 1.054 34 V CA 0.762 62.878 62.300 -0.306 0.000 1.076 34 V CB -1.531 30.020 31.823 -0.453 0.000 0.748 34 V HN 0.774 nan 8.190 nan 0.000 0.474 35 H N 3.261 122.354 119.070 0.037 0.000 2.253 35 H HA 0.034 4.590 4.556 0.000 0.000 0.296 35 H C 0.838 176.197 175.328 0.053 0.000 1.067 35 H CA 1.886 57.960 56.048 0.043 0.000 1.245 35 H CB -0.170 29.617 29.762 0.041 0.000 1.364 35 H HN 0.562 nan 8.280 nan 0.000 0.494 36 K N 0.189 120.679 120.400 0.149 0.000 2.331 36 K HA 0.571 4.891 4.320 0.000 0.000 0.238 36 K C -1.119 175.561 176.600 0.134 0.000 1.058 36 K CA -1.087 55.272 56.287 0.121 0.000 0.871 36 K CB 1.982 34.549 32.500 0.112 0.000 1.292 36 K HN -0.012 nan 8.250 nan 0.000 0.470 37 L N 0.552 121.866 121.223 0.150 0.000 2.372 37 L HA 0.413 4.753 4.340 0.000 0.000 0.273 37 L C -1.475 175.539 176.870 0.239 0.000 0.989 37 L CA 0.096 55.085 54.840 0.248 0.000 0.841 37 L CB 1.763 43.976 42.059 0.257 0.000 1.225 37 L HN 0.789 nan 8.230 nan 0.000 0.414 38 S N 3.433 119.298 115.700 0.276 0.000 2.568 38 S HA 0.812 5.282 4.470 0.000 0.000 0.302 38 S C -1.000 173.670 174.600 0.117 0.000 1.082 38 S CA -0.624 57.634 58.200 0.096 0.000 1.009 38 S CB 1.359 64.586 63.200 0.046 0.000 1.069 38 S HN 0.605 nan 8.310 nan 0.000 0.500 39 Y N -1.078 118.971 120.300 -0.419 0.000 2.477 39 Y HA 0.846 5.396 4.550 -0.000 0.000 0.347 39 Y C -1.623 173.817 175.900 -0.768 0.000 0.981 39 Y CA -1.535 56.195 58.100 -0.616 0.000 1.033 39 Y CB 0.601 38.341 38.460 -1.200 0.000 1.245 39 Y HN 0.616 nan 8.280 nan 0.000 0.455 40 Y N -0.420 119.842 120.300 -0.063 0.000 2.633 40 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 40 Y C -0.040 175.873 175.900 0.023 0.000 1.045 40 Y CA -1.959 56.125 58.100 -0.026 0.000 1.098 40 Y CB 1.291 39.761 38.460 0.017 0.000 1.296 40 Y HN 0.668 nan 8.280 nan 0.000 0.494 41 E N 0.603 120.922 120.200 0.199 0.000 2.360 41 E HA 0.057 4.407 4.350 0.000 0.000 0.269 41 E C -1.617 175.139 176.600 0.259 0.000 1.022 41 E CA -0.311 56.194 56.400 0.174 0.000 0.887 41 E CB 0.559 30.325 29.700 0.110 0.000 0.990 41 E HN 0.513 nan 8.360 nan 0.000 0.426 42 Y N 3.650 124.009 120.300 0.098 0.000 2.326 42 Y HA 0.106 4.656 4.550 0.000 0.000 0.337 42 Y C -0.307 175.662 175.900 0.116 0.000 1.023 42 Y CA -1.227 56.934 58.100 0.102 0.000 1.143 42 Y CB 0.981 39.501 38.460 0.101 0.000 1.183 42 Y HN 0.372 nan 8.280 nan 0.000 0.485 43 D N 6.576 126.662 120.400 -0.524 0.000 2.551 43 D HA -0.066 4.574 4.640 0.000 0.000 0.223 43 D C 1.021 176.845 176.300 -0.795 0.000 1.144 43 D CA 0.025 53.744 54.000 -0.469 0.000 1.025 43 D CB -0.650 39.991 40.800 -0.266 0.000 1.085 43 D HN 0.626 nan 8.370 nan 0.000 0.506 44 F N 3.028 122.471 119.950 -0.845 0.000 2.120 44 F HA -0.221 4.306 4.527 0.000 0.000 0.300 44 F C 1.702 177.352 175.800 -0.251 0.000 1.095 44 F CA 1.554 59.237 58.000 -0.528 0.000 1.249 44 F CB 0.177 39.140 39.000 -0.061 0.000 0.995 44 F HN 0.223 nan 8.300 nan 0.000 0.480 45 E N 0.776 120.736 120.200 -0.401 0.000 2.005 45 E HA -0.220 4.130 4.350 0.000 0.000 0.198 45 E C 2.282 178.648 176.600 -0.390 0.000 1.010 45 E CA 1.741 57.836 56.400 -0.509 0.000 0.825 45 E CB -0.614 28.936 29.700 -0.250 0.000 0.769 45 E HN 0.488 nan 8.360 nan 0.000 0.456 46 R N 0.066 120.410 120.500 -0.260 0.000 2.328 46 R HA 0.031 4.371 4.340 0.000 0.000 0.207 46 R C 0.836 177.027 176.300 -0.182 0.000 1.056 46 R CA 0.537 56.524 56.100 -0.189 0.000 1.016 46 R CB -0.268 29.955 30.300 -0.129 0.000 0.872 46 R HN 0.246 nan 8.270 nan 0.000 0.471 47 G N 2.481 111.124 108.800 -0.263 0.000 2.381 47 G HA2 -0.321 3.639 3.960 0.000 0.000 0.281 47 G HA3 -0.321 3.639 3.960 0.000 0.000 0.281 47 G C -0.334 174.549 174.900 -0.028 0.000 0.984 47 G CA 0.673 45.705 45.100 -0.113 0.000 1.339 47 G HN 0.583 nan 8.290 nan 0.000 0.485 48 R N -1.543 118.876 120.500 -0.135 0.000 2.993 48 R HA 0.546 4.886 4.340 0.000 0.000 0.288 48 R C -0.304 176.031 176.300 0.058 0.000 0.982 48 R CA -0.900 55.233 56.100 0.054 0.000 0.832 48 R CB 0.608 30.901 30.300 -0.012 0.000 1.340 48 R HN 0.497 nan 8.270 nan 0.000 0.516 49 R N 0.957 121.502 120.500 0.075 0.000 2.401 49 R HA 0.380 4.720 4.340 0.000 0.000 0.299 49 R C 0.018 176.337 176.300 0.032 0.000 1.064 49 R CA 0.587 56.708 56.100 0.035 0.000 1.000 49 R CB 0.661 30.840 30.300 -0.202 0.000 0.973 49 R HN 0.718 nan 8.270 nan 0.000 0.438 50 G N 1.923 110.792 108.800 0.115 0.000 2.714 50 G HA2 0.145 4.105 3.960 0.000 0.000 0.197 50 G HA3 0.145 4.105 3.960 0.000 0.000 0.197 50 G C -0.872 174.140 174.900 0.187 0.000 1.449 50 G CA -0.809 44.355 45.100 0.106 0.000 1.065 50 G HN 0.652 nan 8.290 nan 0.000 0.575 51 S N 0.146 115.929 115.700 0.139 0.000 2.549 51 S HA 0.197 4.667 4.470 0.000 0.000 0.283 51 S C 0.286 174.945 174.600 0.098 0.000 1.320 51 S CA -0.302 57.964 58.200 0.109 0.000 1.058 51 S CB 1.117 64.339 63.200 0.037 0.000 0.882 51 S HN 0.462 nan 8.310 nan 0.000 0.498 52 K N 1.990 122.399 120.400 0.015 0.000 2.451 52 K HA 0.040 4.360 4.320 0.000 0.000 0.280 52 K C 0.525 176.900 176.600 -0.375 0.000 1.020 52 K CA 0.150 56.190 56.287 -0.412 0.000 1.008 52 K CB 0.268 32.558 32.500 -0.350 0.000 0.917 52 K HN 0.521 nan 8.250 nan 0.000 0.478 53 K N 1.672 121.737 120.400 -0.559 0.000 2.402 53 K HA 0.176 4.496 4.320 0.000 0.000 0.203 53 K C 0.309 176.456 176.600 -0.754 0.000 1.077 53 K CA -0.018 56.016 56.287 -0.421 0.000 1.051 53 K CB 1.608 34.017 32.500 -0.151 0.000 0.907 53 K HN 0.807 nan 8.250 nan 0.000 0.554 54 G N 0.135 108.154 108.800 -1.303 0.000 2.489 54 G HA2 0.360 4.320 3.960 0.000 0.000 0.291 54 G HA3 0.360 4.320 3.960 0.000 0.000 0.291 54 G C -1.595 172.733 174.900 -0.952 0.000 1.487 54 G CA -0.287 44.003 45.100 -1.351 0.000 0.795 54 G HN -0.101 nan 8.290 nan 0.000 0.513 55 S N -1.088 114.355 115.700 -0.428 0.000 2.565 55 S HA 0.818 5.288 4.470 0.000 0.000 0.269 55 S C -1.582 172.967 174.600 -0.085 0.000 1.153 55 S CA -0.606 57.484 58.200 -0.182 0.000 0.835 55 S CB 1.340 64.460 63.200 -0.133 0.000 1.122 55 S HN 0.758 nan 8.310 nan 0.000 0.462 56 I N 2.370 122.908 120.570 -0.052 0.000 2.680 56 I HA 0.277 4.447 4.170 0.000 0.000 0.291 56 I C -1.543 174.573 176.117 -0.001 0.000 1.244 56 I CA -0.637 60.595 61.300 -0.115 0.000 1.042 56 I CB 2.351 40.154 38.000 -0.328 0.000 1.277 56 I HN 0.570 nan 8.210 nan 0.000 0.423 57 D N 4.134 124.571 120.400 0.061 0.000 2.302 57 D HA 0.187 4.827 4.640 0.000 0.000 0.248 57 D C 1.081 177.430 176.300 0.082 0.000 1.094 57 D CA -0.380 53.671 54.000 0.086 0.000 0.897 57 D CB 2.246 43.108 40.800 0.103 0.000 1.200 57 D HN 0.154 nan 8.370 nan 0.000 0.429 58 V N 2.267 122.226 119.914 0.075 0.000 2.332 58 V HA -0.271 3.849 4.120 0.000 0.000 0.248 58 V C 1.768 177.899 176.094 0.062 0.000 1.055 58 V CA 1.818 64.151 62.300 0.054 0.000 1.038 58 V CB -0.559 31.275 31.823 0.019 0.000 0.651 58 V HN 0.582 nan 8.190 nan 0.000 0.450 59 E N 0.485 120.730 120.200 0.075 0.000 2.160 59 E HA -0.211 4.139 4.350 0.000 0.000 0.195 59 E C 1.912 178.565 176.600 0.088 0.000 0.991 59 E CA 1.121 57.569 56.400 0.080 0.000 0.810 59 E CB -0.226 29.528 29.700 0.090 0.000 0.742 59 E HN 0.618 nan 8.360 nan 0.000 0.466 60 K N 0.749 121.215 120.400 0.110 0.000 2.458 60 K HA 0.137 4.457 4.320 0.000 0.000 0.194 60 K C 0.131 176.830 176.600 0.164 0.000 1.024 60 K CA 0.154 56.524 56.287 0.138 0.000 1.108 60 K CB 0.197 32.805 32.500 0.182 0.000 0.846 60 K HN 0.191 nan 8.250 nan 0.000 0.518 61 I N 2.201 122.845 120.570 0.123 0.000 2.416 61 I HA -0.019 4.151 4.170 0.000 0.000 0.288 61 I C 1.607 177.780 176.117 0.094 0.000 1.051 61 I CA -0.039 61.333 61.300 0.119 0.000 1.375 61 I CB 1.160 39.212 38.000 0.086 0.000 1.407 61 I HN 0.075 nan 8.210 nan 0.000 0.516 62 T N 1.884 116.500 114.554 0.104 0.000 3.038 62 T HA 0.052 4.402 4.350 0.000 0.000 0.244 62 T C 0.415 175.147 174.700 0.054 0.000 1.016 62 T CA -0.006 62.138 62.100 0.073 0.000 1.098 62 T CB 0.416 69.330 68.868 0.077 0.000 0.954 62 T HN 0.672 nan 8.240 nan 0.000 0.469 63 C N 2.282 121.623 119.300 0.069 0.000 2.789 63 C HA 0.678 5.138 4.460 0.000 0.000 0.367 63 C C -0.924 174.104 174.990 0.064 0.000 1.062 63 C CA -0.750 58.296 59.018 0.046 0.000 1.297 63 C CB 0.330 28.105 27.740 0.058 0.000 1.794 63 C HN 0.361 nan 8.230 nan 0.000 0.474 64 V N 6.906 126.845 119.914 0.042 0.000 2.339 64 V HA 0.562 4.682 4.120 0.000 0.000 0.261 64 V C 0.233 176.357 176.094 0.051 0.000 1.058 64 V CA 0.565 62.916 62.300 0.085 0.000 0.897 64 V CB 0.564 32.428 31.823 0.070 0.000 1.052 64 V HN 0.861 nan 8.190 nan 0.000 0.480 65 E N 1.623 121.891 120.200 0.113 0.000 2.416 65 E HA 0.317 4.667 4.350 0.000 0.000 0.280 65 E C -0.457 176.214 176.600 0.118 0.000 1.055 65 E CA -0.567 55.849 56.400 0.027 0.000 0.825 65 E CB 2.559 32.180 29.700 -0.130 0.000 1.312 65 E HN 0.659 nan 8.360 nan 0.000 0.452 66 T N -1.266 113.318 114.554 0.049 0.000 2.791 66 T HA 0.349 4.699 4.350 0.000 0.000 0.323 66 T C 0.683 175.452 174.700 0.115 0.000 1.082 66 T CA -0.482 61.669 62.100 0.084 0.000 1.084 66 T CB 0.408 69.299 68.868 0.038 0.000 0.992 66 T HN 0.202 nan 8.240 nan 0.000 0.547 67 V N -0.401 119.551 119.914 0.063 0.000 3.105 67 V HA 0.560 4.680 4.120 0.000 0.000 0.311 67 V C -0.334 175.753 176.094 -0.012 0.000 1.282 67 V CA -1.095 61.150 62.300 -0.092 0.000 1.065 67 V CB 2.168 33.777 31.823 -0.358 0.000 1.136 67 V HN 0.770 nan 8.190 nan 0.000 0.469 68 V N 2.443 122.356 119.914 -0.002 0.000 2.257 68 V HA 0.343 4.464 4.120 0.000 0.000 0.269 68 V C -2.422 173.854 176.094 0.303 0.000 1.040 68 V CA -1.828 60.564 62.300 0.153 0.000 0.813 68 V CB 1.136 33.020 31.823 0.102 0.000 1.065 68 V HN 0.802 nan 8.190 nan 0.000 0.457 69 P HA -0.147 nan 4.420 nan 0.000 0.247 69 P C 0.511 177.859 177.300 0.080 0.000 1.103 69 P CA 0.712 63.860 63.100 0.079 0.000 0.797 69 P CB 0.154 31.849 31.700 -0.008 0.000 0.710 70 E N 4.899 125.117 120.200 0.030 0.000 2.435 70 E HA -0.042 4.308 4.350 0.000 0.000 0.256 70 E C 0.622 177.212 176.600 -0.017 0.000 1.245 70 E CA -0.106 56.276 56.400 -0.030 0.000 0.989 70 E CB 0.710 30.275 29.700 -0.225 0.000 0.983 70 E HN 0.280 nan 8.360 nan 0.000 0.480 71 K N 0.773 121.161 120.400 -0.020 0.000 2.001 71 K HA -0.111 4.209 4.320 0.000 0.000 0.208 71 K C 0.268 176.857 176.600 -0.019 0.000 1.048 71 K CA 1.505 57.785 56.287 -0.013 0.000 0.932 71 K CB -0.289 32.206 32.500 -0.009 0.000 0.715 71 K HN 0.501 nan 8.250 nan 0.000 0.437 72 N N 1.199 119.883 118.700 -0.027 0.000 2.733 72 N HA 0.163 4.904 4.740 0.000 0.000 0.271 72 N C -2.868 172.620 175.510 -0.038 0.000 1.720 72 N CA -0.989 52.044 53.050 -0.028 0.000 0.803 72 N CB 0.994 39.465 38.487 -0.025 0.000 1.208 72 N HN 0.006 nan 8.380 nan 0.000 0.498 73 P HA 0.072 nan 4.420 nan 0.000 0.261 73 P C -2.542 174.719 177.300 -0.064 0.000 1.183 73 P CA -0.711 62.363 63.100 -0.043 0.000 0.761 73 P CB -0.054 31.640 31.700 -0.009 0.000 0.785 74 P HA 0.095 nan 4.420 nan 0.000 0.271 74 P C -1.989 175.255 177.300 -0.093 0.000 1.216 74 P CA -1.488 61.550 63.100 -0.105 0.000 0.776 74 P CB -0.196 31.414 31.700 -0.150 0.000 0.881 75 P HA -0.370 nan 4.420 nan 0.000 0.230 75 P C 1.349 178.619 177.300 -0.050 0.000 0.781 75 P CA 2.221 65.292 63.100 -0.049 0.000 1.067 75 P CB -0.510 31.161 31.700 -0.049 0.000 0.733 76 E N -0.583 119.577 120.200 -0.068 0.000 2.370 76 E HA -0.342 4.008 4.350 0.000 0.000 0.232 76 E C 1.737 178.330 176.600 -0.012 0.000 1.117 76 E CA 2.244 58.610 56.400 -0.057 0.000 0.963 76 E CB -0.251 29.365 29.700 -0.141 0.000 0.810 76 E HN 0.289 nan 8.360 nan 0.000 0.464 77 R N -0.325 120.146 120.500 -0.048 0.000 2.307 77 R HA 0.140 4.480 4.340 0.000 0.000 0.200 77 R C 0.995 177.330 176.300 0.059 0.000 0.893 77 R CA -0.044 56.082 56.100 0.043 0.000 1.042 77 R CB 0.245 30.544 30.300 -0.002 0.000 1.059 77 R HN 0.267 nan 8.270 nan 0.000 0.530 78 Q N 1.011 120.815 119.800 0.006 0.000 3.261 78 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 78 Q C 0.668 176.677 176.000 0.017 0.000 1.184 78 Q CA 0.272 56.077 55.803 0.002 0.000 1.233 78 Q CB 0.287 29.016 28.738 -0.015 0.000 1.393 78 Q HN 0.084 nan 8.270 nan 0.000 0.695 88 E N 2.547 122.713 120.200 -0.057 0.000 2.436 88 E HA 0.123 4.473 4.350 0.000 0.000 0.262 88 E C -0.388 176.182 176.600 -0.050 0.000 1.063 88 E CA 0.361 56.734 56.400 -0.044 0.000 0.944 88 E CB 0.292 29.959 29.700 -0.055 0.000 0.950 88 E HN 0.507 nan 8.360 nan 0.000 0.444 89 M N 2.632 122.210 119.600 -0.038 0.000 4.389 89 M HA 0.104 4.584 4.480 0.000 0.000 0.505 89 M C -0.948 175.332 176.300 -0.034 0.000 2.125 89 M CA -0.597 54.680 55.300 -0.037 0.000 0.468 89 M CB 0.468 33.053 32.600 -0.025 0.000 1.449 89 M HN 0.283 nan 8.290 nan 0.000 0.568 90 E N 1.500 121.672 120.200 -0.047 0.000 1.963 90 E HA 0.196 4.546 4.350 0.000 0.000 0.274 90 E C 1.155 177.728 176.600 -0.045 0.000 1.061 90 E CA 0.277 56.652 56.400 -0.042 0.000 0.847 90 E CB 0.560 30.232 29.700 -0.047 0.000 1.083 90 E HN 0.469 nan 8.360 nan 0.000 0.402 91 Q N 3.498 123.282 119.800 -0.026 0.000 2.265 91 Q HA -0.298 4.042 4.340 0.000 0.000 0.219 91 Q C 0.953 176.937 176.000 -0.028 0.000 1.031 91 Q CA 2.324 58.118 55.803 -0.016 0.000 0.949 91 Q CB 0.017 28.757 28.738 0.003 0.000 1.022 91 Q HN 0.770 nan 8.270 nan 0.000 0.419 92 I N -1.142 119.405 120.570 -0.039 0.000 3.616 92 I HA -0.098 4.072 4.170 0.000 0.000 0.296 92 I C 2.353 178.418 176.117 -0.087 0.000 1.226 92 I CA 0.704 61.972 61.300 -0.054 0.000 1.394 92 I CB 0.046 38.023 38.000 -0.037 0.000 1.171 92 I HN 0.193 nan 8.210 nan 0.000 0.442 93 S N 1.206 116.852 115.700 -0.091 0.000 2.387 93 S HA -0.090 4.380 4.470 0.000 0.000 0.226 93 S C 1.943 176.411 174.600 -0.221 0.000 1.026 93 S CA 0.616 58.740 58.200 -0.125 0.000 0.972 93 S CB -0.373 62.773 63.200 -0.089 0.000 0.814 93 S HN 0.403 nan 8.310 nan 0.000 0.477 94 I N 1.880 122.337 120.570 -0.188 0.000 3.369 94 I HA 0.123 4.293 4.170 0.000 0.000 0.288 94 I C 0.892 176.829 176.117 -0.301 0.000 1.321 94 I CA 0.904 62.059 61.300 -0.241 0.000 1.358 94 I CB -0.233 37.686 38.000 -0.135 0.000 1.038 94 I HN 0.597 nan 8.210 nan 0.000 0.516 95 I N -3.862 116.551 120.570 -0.261 0.000 4.050 95 I HA 0.304 4.474 4.170 0.000 0.000 0.328 95 I C 0.435 176.519 176.117 -0.055 0.000 1.439 95 I CA -0.194 61.053 61.300 -0.090 0.000 1.099 95 I CB 0.189 38.176 38.000 -0.020 0.000 1.469 95 I HN -0.106 nan 8.210 nan 0.000 0.572 96 E N 1.141 121.169 120.200 -0.286 0.000 2.633 96 E HA 0.331 4.681 4.350 0.000 0.000 0.222 96 E C 0.057 176.542 176.600 -0.193 0.000 0.899 96 E CA -0.174 56.165 56.400 -0.101 0.000 1.292 96 E CB 1.483 31.135 29.700 -0.079 0.000 1.257 96 E HN 0.281 nan 8.360 nan 0.000 0.626 97 R N 0.738 120.888 120.500 -0.583 0.000 2.502 97 R HA 0.395 4.735 4.340 0.000 0.000 0.298 97 R C -1.764 174.144 176.300 -0.655 0.000 1.018 97 R CA -0.375 55.498 56.100 -0.379 0.000 0.899 97 R CB 0.863 31.053 30.300 -0.183 0.000 1.181 97 R HN -0.154 nan 8.270 nan 0.000 0.444 98 F N 5.638 125.687 119.950 0.165 0.000 2.771 98 F HA 0.369 4.896 4.527 -0.000 0.000 0.365 98 F C -1.858 174.183 175.800 0.403 0.000 1.169 98 F CA -1.894 56.293 58.000 0.312 0.000 1.093 98 F CB 2.017 41.213 39.000 0.326 0.000 1.363 98 F HN 0.379 nan 8.300 nan 0.000 0.496 99 P HA 0.111 nan 4.420 nan 0.000 0.275 99 P C -0.371 177.022 177.300 0.156 0.000 1.310 99 P CA 0.358 63.651 63.100 0.321 0.000 0.904 99 P CB 0.248 31.997 31.700 0.082 0.000 1.381 100 Y N 2.858 123.302 120.300 0.241 0.000 2.888 100 Y HA 0.300 4.850 4.550 0.000 0.000 0.341 100 Y C -1.920 174.034 175.900 0.090 0.000 1.241 100 Y CA -3.057 55.128 58.100 0.142 0.000 1.440 100 Y CB 0.229 38.772 38.460 0.138 0.000 1.517 100 Y HN -0.013 nan 8.280 nan 0.000 0.518 101 P HA 0.003 nan 4.420 nan 0.000 0.270 101 P C -0.617 176.640 177.300 -0.072 0.000 1.242 101 P CA 0.237 62.975 63.100 -0.603 0.000 0.768 101 P CB 0.220 31.429 31.700 -0.818 0.000 0.820 102 F N 1.772 121.581 119.950 -0.236 0.000 2.697 102 F HA 0.788 5.315 4.527 -0.000 0.000 0.386 102 F C -0.528 175.272 175.800 0.000 0.000 1.154 102 F CA -1.248 56.692 58.000 -0.100 0.000 1.108 102 F CB 1.268 40.205 39.000 -0.106 0.000 1.429 102 F HN 0.377 nan 8.300 nan 0.000 0.509 103 Q N 1.046 121.059 119.800 0.355 0.000 2.295 103 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 103 Q C -2.570 173.497 176.000 0.113 0.000 1.010 103 Q CA -0.918 54.962 55.803 0.127 0.000 0.856 103 Q CB 2.428 31.273 28.738 0.178 0.000 1.349 103 Q HN 0.713 nan 8.270 nan 0.000 0.412 104 V N 3.303 123.209 119.914 -0.014 0.000 2.409 104 V HA 0.462 4.583 4.120 0.000 0.000 0.291 104 V C -0.318 175.820 176.094 0.073 0.000 1.020 104 V CA -0.491 61.834 62.300 0.041 0.000 0.848 104 V CB 1.681 33.488 31.823 -0.026 0.000 0.990 104 V HN 0.681 nan 8.190 nan 0.000 0.430 105 V N 6.180 126.173 119.914 0.132 0.000 2.547 105 V HA 0.726 4.846 4.120 0.000 0.000 0.299 105 V C -0.541 175.724 176.094 0.286 0.000 1.040 105 V CA -0.640 61.779 62.300 0.199 0.000 0.913 105 V CB 1.338 33.249 31.823 0.146 0.000 0.992 105 V HN 0.888 nan 8.190 nan 0.000 0.449 106 Y N 0.672 120.982 120.300 0.016 0.000 2.840 106 Y HA 0.546 5.096 4.550 0.000 0.000 0.324 106 Y C 0.812 176.720 175.900 0.013 0.000 1.378 106 Y CA -1.288 56.825 58.100 0.022 0.000 1.077 106 Y CB -0.040 38.438 38.460 0.029 0.000 1.361 106 Y HN 0.575 nan 8.280 nan 0.000 0.459 107 D N 0.539 120.878 120.400 -0.100 0.000 2.177 107 D HA -0.292 4.348 4.640 0.000 0.000 0.189 107 D C 1.204 177.268 176.300 -0.393 0.000 1.002 107 D CA 2.538 56.417 54.000 -0.202 0.000 0.845 107 D CB -0.272 40.467 40.800 -0.101 0.000 0.960 107 D HN 0.746 nan 8.370 nan 0.000 0.447 108 E N -0.196 119.544 120.200 -0.768 0.000 2.171 108 E HA 0.118 4.468 4.350 0.000 0.000 0.197 108 E C 1.280 177.512 176.600 -0.613 0.000 0.997 108 E CA 1.460 57.423 56.400 -0.730 0.000 0.810 108 E CB -0.136 29.056 29.700 -0.847 0.000 0.738 108 E HN 0.558 nan 8.360 nan 0.000 0.467 109 G N -0.979 107.395 108.800 -0.710 0.000 2.384 109 G HA2 -0.031 3.929 3.960 0.000 0.000 0.113 109 G HA3 -0.031 3.929 3.960 0.000 0.000 0.113 109 G C -2.891 172.004 174.900 -0.009 0.000 1.224 109 G CA -0.440 44.501 45.100 -0.264 0.000 1.126 109 G HN 0.001 nan 8.290 nan 0.000 0.461 110 P HA 0.582 nan 4.420 nan 0.000 0.310 110 P C -1.411 175.769 177.300 -0.200 0.000 1.505 110 P CA -0.561 62.506 63.100 -0.055 0.000 1.118 110 P CB 2.268 33.871 31.700 -0.162 0.000 1.177 111 L N 4.992 126.157 121.223 -0.097 0.000 2.257 111 L HA 0.418 4.758 4.340 0.000 0.000 0.290 111 L C -0.924 175.843 176.870 -0.172 0.000 1.044 111 L CA -0.436 54.322 54.840 -0.136 0.000 0.810 111 L CB 0.001 42.001 42.059 -0.097 0.000 1.193 111 L HN 0.199 nan 8.230 nan 0.000 0.425 112 Y N 5.324 125.640 120.300 0.026 0.000 2.632 112 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 112 Y C 0.115 176.040 175.900 0.041 0.000 1.237 112 Y CA -0.604 57.541 58.100 0.075 0.000 1.595 112 Y CB 0.131 38.804 38.460 0.354 0.000 1.508 112 Y HN 0.266 nan 8.280 nan 0.000 0.480 113 V N 4.933 124.687 119.914 -0.266 0.000 2.461 113 V HA 0.224 4.345 4.120 0.000 0.000 0.275 113 V C -0.159 175.778 176.094 -0.262 0.000 1.047 113 V CA -0.571 61.446 62.300 -0.472 0.000 0.955 113 V CB 0.193 31.103 31.823 -1.522 0.000 0.988 113 V HN 0.219 nan 8.190 nan 0.000 0.471 114 F N 2.354 122.198 119.950 -0.176 0.000 2.458 114 F HA 0.603 5.130 4.527 0.000 0.000 0.330 114 F C 0.576 176.553 175.800 0.295 0.000 1.082 114 F CA -1.068 57.000 58.000 0.114 0.000 0.995 114 F CB 1.669 40.819 39.000 0.251 0.000 1.170 114 F HN 0.362 nan 8.300 nan 0.000 0.478 115 S N 2.935 119.046 115.700 0.684 0.000 2.509 115 S HA 0.473 4.943 4.470 0.000 0.000 0.297 115 S C -1.727 173.257 174.600 0.640 0.000 1.118 115 S CA -1.767 56.833 58.200 0.667 0.000 1.074 115 S CB 1.608 65.025 63.200 0.363 0.000 1.038 115 S HN 0.390 nan 8.310 nan 0.000 0.498 116 P HA 0.079 nan 4.420 nan 0.000 0.221 116 P C 0.335 177.460 177.300 -0.291 0.000 1.155 116 P CA 0.736 63.787 63.100 -0.082 0.000 0.812 116 P CB -0.017 31.494 31.700 -0.315 0.000 0.801 117 T N -3.895 110.324 114.554 -0.559 0.000 2.916 117 T HA 0.334 4.685 4.350 0.000 0.000 0.305 117 T C 0.779 174.927 174.700 -0.921 0.000 1.119 117 T CA -0.647 60.879 62.100 -0.956 0.000 1.008 117 T CB 2.351 71.006 68.868 -0.355 0.000 1.129 117 T HN -0.182 nan 8.240 nan 0.000 0.480 118 E N 1.013 120.689 120.200 -0.874 0.000 2.007 118 E HA -0.231 4.119 4.350 0.000 0.000 0.203 118 E C 1.844 178.388 176.600 -0.093 0.000 1.020 118 E CA 1.652 57.955 56.400 -0.161 0.000 0.845 118 E CB -0.155 29.630 29.700 0.142 0.000 0.779 118 E HN 0.897 nan 8.360 nan 0.000 0.466 119 E N 0.691 120.852 120.200 -0.066 0.000 2.233 119 E HA -0.295 4.055 4.350 0.000 0.000 0.210 119 E C 2.096 178.694 176.600 -0.005 0.000 1.046 119 E CA 1.200 57.578 56.400 -0.037 0.000 0.844 119 E CB -0.115 29.567 29.700 -0.031 0.000 0.741 119 E HN 0.100 nan 8.360 nan 0.000 0.465 120 L N 1.204 122.426 121.223 -0.002 0.000 1.989 120 L HA -0.166 4.174 4.340 0.000 0.000 0.211 120 L C 2.713 179.705 176.870 0.204 0.000 1.071 120 L CA 1.989 56.918 54.840 0.147 0.000 0.749 120 L CB -1.021 41.140 42.059 0.170 0.000 0.890 120 L HN 0.099 nan 8.230 nan 0.000 0.431 121 R N -0.235 120.279 120.500 0.024 0.000 2.132 121 R HA -0.298 4.042 4.340 0.000 0.000 0.233 121 R C 2.339 178.567 176.300 -0.120 0.000 1.125 121 R CA 2.505 58.507 56.100 -0.163 0.000 0.914 121 R CB -0.449 29.774 30.300 -0.128 0.000 0.845 121 R HN 0.344 nan 8.270 nan 0.000 0.431 122 K N 0.237 120.598 120.400 -0.065 0.000 2.049 122 K HA -0.295 4.025 4.320 0.000 0.000 0.219 122 K C 2.150 178.728 176.600 -0.036 0.000 1.056 122 K CA 2.357 58.613 56.287 -0.052 0.000 0.946 122 K CB -0.241 32.222 32.500 -0.063 0.000 0.723 122 K HN 0.133 nan 8.250 nan 0.000 0.453 123 R N -0.852 119.645 120.500 -0.005 0.000 2.103 123 R HA -0.184 4.156 4.340 0.000 0.000 0.242 123 R C 2.104 178.362 176.300 -0.071 0.000 1.142 123 R CA 2.173 58.258 56.100 -0.026 0.000 0.960 123 R CB -0.346 29.974 30.300 0.033 0.000 0.858 123 R HN 0.399 nan 8.270 nan 0.000 0.439 124 W N 0.667 121.940 121.300 -0.044 0.000 2.424 124 W HA -0.021 4.639 4.660 0.000 0.000 0.323 124 W C 2.093 178.566 176.519 -0.077 0.000 1.175 124 W CA 0.685 58.019 57.345 -0.019 0.000 1.312 124 W CB -0.845 28.614 29.460 -0.001 0.000 1.186 124 W HN -0.078 nan 8.180 nan 0.000 0.463 125 I N -0.135 120.387 120.570 -0.080 0.000 2.496 125 I HA -0.532 3.638 4.170 0.000 0.000 0.220 125 I C 2.263 178.368 176.117 -0.020 0.000 0.937 125 I CA 2.541 63.784 61.300 -0.094 0.000 1.248 125 I CB -1.639 36.263 38.000 -0.164 0.000 0.955 125 I HN 0.146 nan 8.210 nan 0.000 0.374 126 H N 0.537 119.538 119.070 -0.115 0.000 2.315 126 H HA -0.296 4.260 4.556 0.000 0.000 0.284 126 H C 2.305 177.562 175.328 -0.119 0.000 1.102 126 H CA 2.623 58.608 56.048 -0.105 0.000 1.159 126 H CB -0.335 29.367 29.762 -0.100 0.000 1.382 126 H HN 0.297 nan 8.280 nan 0.000 0.542 127 Q N 0.104 119.908 119.800 0.006 0.000 2.242 127 Q HA -0.183 4.157 4.340 0.000 0.000 0.211 127 Q C 2.705 178.633 176.000 -0.120 0.000 0.992 127 Q CA 1.546 57.280 55.803 -0.114 0.000 0.889 127 Q CB -0.540 28.046 28.738 -0.254 0.000 0.913 127 Q HN 0.528 nan 8.270 nan 0.000 0.422 128 L N 0.606 121.783 121.223 -0.076 0.000 1.943 128 L HA -0.273 4.067 4.340 0.000 0.000 0.215 128 L C 2.448 179.281 176.870 -0.061 0.000 1.074 128 L CA 1.558 56.384 54.840 -0.023 0.000 0.759 128 L CB -0.640 41.458 42.059 0.065 0.000 0.888 128 L HN 0.206 nan 8.230 nan 0.000 0.433 129 K N -0.056 120.294 120.400 -0.083 0.000 2.013 129 K HA -0.298 4.022 4.320 0.000 0.000 0.225 129 K C 1.757 178.267 176.600 -0.151 0.000 1.056 129 K CA 2.177 58.390 56.287 -0.123 0.000 0.971 129 K CB -1.258 31.138 32.500 -0.173 0.000 0.731 129 K HN 0.224 nan 8.250 nan 0.000 0.450 130 N N 0.500 119.098 118.700 -0.169 0.000 2.200 130 N HA -0.192 4.548 4.740 0.000 0.000 0.199 130 N C 1.730 177.106 175.510 -0.222 0.000 0.987 130 N CA 1.999 54.935 53.050 -0.190 0.000 0.908 130 N CB -0.298 38.099 38.487 -0.150 0.000 1.035 130 N HN 0.312 nan 8.380 nan 0.000 0.481 131 V N -1.324 118.492 119.914 -0.164 0.000 2.825 131 V HA 0.065 4.185 4.120 0.000 0.000 0.246 131 V C 1.954 177.978 176.094 -0.116 0.000 1.068 131 V CA 0.966 63.176 62.300 -0.150 0.000 1.088 131 V CB -0.706 31.045 31.823 -0.119 0.000 0.733 131 V HN 0.349 nan 8.190 nan 0.000 0.468 132 I N -0.140 120.383 120.570 -0.079 0.000 2.400 132 I HA -0.004 4.166 4.170 0.000 0.000 0.248 132 I C 2.650 178.746 176.117 -0.035 0.000 1.109 132 I CA 1.357 62.638 61.300 -0.033 0.000 1.425 132 I CB -0.863 37.137 38.000 -0.001 0.000 1.094 132 I HN 0.268 nan 8.210 nan 0.000 0.425 133 R N 1.839 122.290 120.500 -0.081 0.000 2.431 133 R HA -0.307 4.033 4.340 0.000 0.000 0.236 133 R C 1.263 177.643 176.300 0.135 0.000 0.999 133 R CA 2.802 58.867 56.100 -0.057 0.000 0.876 133 R CB -1.593 28.596 30.300 -0.184 0.000 0.940 133 R HN 0.519 nan 8.270 nan 0.000 0.433 134 Y N 1.620 121.908 120.300 -0.021 0.000 2.495 134 Y HA 0.312 4.862 4.550 0.000 0.000 0.293 134 Y C 0.513 176.410 175.900 -0.004 0.000 1.186 134 Y CA -1.306 56.786 58.100 -0.013 0.000 1.266 134 Y CB -0.748 37.705 38.460 -0.011 0.000 1.101 134 Y HN 0.128 nan 8.280 nan 0.000 0.517 135 N N -0.438 118.352 118.700 0.150 0.000 2.354 135 N HA -0.007 4.733 4.740 0.000 0.000 0.246 135 N C 1.167 176.721 175.510 0.073 0.000 1.285 135 N CA 0.365 53.472 53.050 0.096 0.000 0.925 135 N CB 0.770 39.297 38.487 0.066 0.000 1.174 135 N HN -0.027 nan 8.380 nan 0.000 0.478 136 S N -0.683 115.052 115.700 0.058 0.000 2.562 136 S HA 0.060 4.530 4.470 0.000 0.000 0.221 136 S C -0.379 174.242 174.600 0.035 0.000 0.975 136 S CA 0.290 58.514 58.200 0.041 0.000 0.918 136 S CB 0.138 63.361 63.200 0.039 0.000 0.772 136 S HN 0.562 nan 8.310 nan 0.000 0.531 137 D N 1.237 121.660 120.400 0.039 0.000 3.007 137 D HA 0.147 4.787 4.640 0.000 0.000 0.363 137 D C -0.611 175.707 176.300 0.031 0.000 1.474 137 D CA -0.166 53.853 54.000 0.032 0.000 0.767 137 D CB -0.115 40.704 40.800 0.032 0.000 1.227 137 D HN 0.282 nan 8.370 nan 0.000 0.471 138 L N 1.779 123.018 121.223 0.028 0.000 2.505 138 L HA 0.072 4.412 4.340 0.000 0.000 0.275 138 L C 1.442 178.318 176.870 0.010 0.000 1.264 138 L CA -0.386 54.466 54.840 0.019 0.000 1.148 138 L CB -0.770 41.297 42.059 0.015 0.000 1.377 138 L HN -0.004 nan 8.230 nan 0.000 0.442 139 V N 2.002 121.925 119.914 0.014 0.000 3.388 139 V HA -0.088 4.032 4.120 0.000 0.000 0.301 139 V C 0.896 176.989 176.094 -0.002 0.000 1.160 139 V CA 0.336 62.641 62.300 0.008 0.000 1.277 139 V CB 0.447 32.278 31.823 0.013 0.000 1.018 139 V HN 0.941 nan 8.190 nan 0.000 0.504 140 Q N 0.921 120.720 119.800 -0.001 0.000 2.064 140 Q HA 0.417 4.757 4.340 0.000 0.000 0.213 140 Q C -0.489 175.523 176.000 0.021 0.000 0.779 140 Q CA -0.215 55.585 55.803 -0.005 0.000 1.032 140 Q CB 0.850 29.582 28.738 -0.010 0.000 1.203 140 Q HN 0.830 nan 8.270 nan 0.000 0.457 141 K N 1.016 121.433 120.400 0.028 0.000 2.427 141 K HA 0.546 4.866 4.320 0.000 0.000 0.252 141 K C -1.417 175.190 176.600 0.013 0.000 0.931 141 K CA -0.735 55.575 56.287 0.039 0.000 0.793 141 K CB 2.112 34.588 32.500 -0.040 0.000 1.211 141 K HN 0.062 nan 8.250 nan 0.000 0.426 142 Y N -1.539 118.601 120.300 -0.266 0.000 2.655 142 Y HA 0.435 4.985 4.550 0.000 0.000 0.336 142 Y C -1.042 174.617 175.900 -0.401 0.000 1.154 142 Y CA -1.125 56.765 58.100 -0.349 0.000 1.055 142 Y CB 1.416 39.778 38.460 -0.163 0.000 1.295 142 Y HN 0.488 nan 8.280 nan 0.000 0.465 143 H N 1.989 120.654 119.070 -0.675 0.000 2.410 143 H HA 0.208 4.764 4.556 0.000 0.000 0.232 143 H C -2.196 172.738 175.328 -0.657 0.000 1.535 143 H CA -2.130 53.456 56.048 -0.770 0.000 1.310 143 H CB 0.700 29.975 29.762 -0.812 0.000 1.518 143 H HN 0.557 nan 8.280 nan 0.000 0.545 144 P HA -0.233 nan 4.420 nan 0.000 0.220 144 P C 0.652 177.854 177.300 -0.164 0.000 1.149 144 P CA 0.879 63.885 63.100 -0.158 0.000 0.829 144 P CB -0.294 31.374 31.700 -0.054 0.000 0.772 145 C N -2.083 117.097 119.300 -0.200 0.000 2.633 145 C HA 0.433 4.894 4.460 0.000 0.000 0.345 145 C C 1.072 176.011 174.990 -0.086 0.000 1.384 145 C CA -1.095 57.853 59.018 -0.118 0.000 2.418 145 C CB -1.292 26.430 27.740 -0.030 0.000 2.425 145 C HN -0.024 nan 8.230 nan 0.000 0.705 146 F N -0.986 119.084 119.950 0.199 0.000 2.410 146 F HA 0.456 4.983 4.527 0.000 0.000 0.324 146 F C -0.024 176.119 175.800 0.572 0.000 1.093 146 F CA -0.477 57.710 58.000 0.312 0.000 1.028 146 F CB 0.699 39.686 39.000 -0.023 0.000 1.309 146 F HN 0.749 nan 8.300 nan 0.000 0.499 147 W N 3.904 125.599 121.300 0.658 0.000 2.336 147 W HA 0.672 5.332 4.660 -0.000 0.000 0.315 147 W C -1.891 174.706 176.519 0.130 0.000 1.016 147 W CA -0.673 56.765 57.345 0.156 0.000 1.318 147 W CB 0.674 29.898 29.460 -0.392 0.000 1.247 147 W HN 0.163 nan 8.180 nan 0.000 0.414 148 I N 5.033 125.392 120.570 -0.352 0.000 2.692 148 I HA 0.324 4.494 4.170 0.000 0.000 0.293 148 I C 0.109 176.059 176.117 -0.279 0.000 1.200 148 I CA -1.025 60.206 61.300 -0.114 0.000 1.036 148 I CB 1.946 39.974 38.000 0.046 0.000 1.258 148 I HN 0.446 nan 8.210 nan 0.000 0.421 149 D N 3.217 123.577 120.400 -0.065 0.000 2.978 149 D HA -0.152 4.488 4.640 0.000 0.000 0.205 149 D C 1.053 177.278 176.300 -0.125 0.000 1.093 149 D CA 2.594 56.553 54.000 -0.067 0.000 1.006 149 D CB -0.922 39.827 40.800 -0.085 0.000 1.116 149 D HN 1.437 nan 8.370 nan 0.000 0.419 150 G N -1.031 107.570 108.800 -0.332 0.000 2.813 150 G HA2 -0.066 3.894 3.960 0.000 0.000 0.194 150 G HA3 -0.066 3.894 3.960 0.000 0.000 0.194 150 G C -0.193 174.147 174.900 -0.934 0.000 1.010 150 G CA 0.436 45.382 45.100 -0.257 0.000 0.771 150 G HN 0.834 nan 8.290 nan 0.000 0.485 151 Q N -0.561 118.374 119.800 -1.441 0.000 2.403 151 Q HA 0.424 4.764 4.340 0.000 0.000 0.267 151 Q C -1.420 173.881 176.000 -1.165 0.000 0.991 151 Q CA -1.080 53.920 55.803 -1.338 0.000 0.906 151 Q CB 0.874 29.332 28.738 -0.467 0.000 1.422 151 Q HN 0.120 nan 8.270 nan 0.000 0.400 152 Y N 3.444 123.033 120.300 -1.185 0.000 2.857 152 Y HA -0.074 4.476 4.550 0.000 0.000 0.381 152 Y C 1.028 176.739 175.900 -0.315 0.000 1.369 152 Y CA 0.196 57.981 58.100 -0.525 0.000 1.801 152 Y CB 0.089 38.368 38.460 -0.302 0.000 1.271 152 Y HN 0.538 nan 8.280 nan 0.000 0.493 153 L N 2.366 123.566 121.223 -0.039 0.000 3.062 153 L HA 0.070 4.410 4.340 0.000 0.000 0.264 153 L C 1.077 177.935 176.870 -0.020 0.000 1.242 153 L CA -0.508 54.314 54.840 -0.029 0.000 1.072 153 L CB -2.138 39.905 42.059 -0.028 0.000 1.420 153 L HN 0.598 nan 8.230 nan 0.000 0.412 154 C N -2.648 116.607 119.300 -0.075 0.000 2.684 154 C HA 0.383 4.843 4.460 0.000 0.000 0.283 154 C C 1.068 176.001 174.990 -0.094 0.000 1.346 154 C CA 0.098 59.029 59.018 -0.145 0.000 1.707 154 C CB -0.703 26.818 27.740 -0.364 0.000 2.137 154 C HN 0.712 nan 8.230 nan 0.000 0.544 155 C N 1.174 120.400 119.300 -0.123 0.000 2.369 155 C HA 0.645 5.106 4.460 0.000 0.000 0.322 155 C C 1.612 176.571 174.990 -0.052 0.000 1.258 155 C CA -0.207 58.781 59.018 -0.049 0.000 1.487 155 C CB 0.003 27.745 27.740 0.003 0.000 2.165 155 C HN 0.627 nan 8.230 nan 0.000 0.483 156 S N 1.567 117.243 115.700 -0.039 0.000 2.461 156 S HA -0.180 4.290 4.470 0.000 0.000 0.249 156 S C 1.195 175.771 174.600 -0.039 0.000 1.012 156 S CA 1.332 59.502 58.200 -0.050 0.000 0.982 156 S CB -0.487 62.687 63.200 -0.044 0.000 0.764 156 S HN 0.944 nan 8.310 nan 0.000 0.506 157 Q N -0.345 119.457 119.800 0.002 0.000 2.469 157 Q HA -0.032 4.308 4.340 0.000 0.000 0.317 157 Q C 0.896 176.951 176.000 0.092 0.000 1.224 157 Q CA 1.104 56.938 55.803 0.051 0.000 1.014 157 Q CB -0.148 28.639 28.738 0.083 0.000 1.297 157 Q HN 0.233 nan 8.270 nan 0.000 0.456 158 T N -1.916 112.724 114.554 0.144 0.000 2.959 158 T HA 0.315 4.665 4.350 0.000 0.000 0.254 158 T C 0.348 175.260 174.700 0.353 0.000 1.003 158 T CA 0.123 62.353 62.100 0.217 0.000 0.950 158 T CB 0.595 69.546 68.868 0.137 0.000 1.090 158 T HN 0.705 nan 8.240 nan 0.000 0.503 159 A N 2.045 125.015 122.820 0.251 0.000 2.404 159 A HA 0.424 4.744 4.320 0.000 0.000 0.273 159 A C 1.415 179.070 177.584 0.119 0.000 1.144 159 A CA -0.311 51.820 52.037 0.158 0.000 0.806 159 A CB 0.298 19.360 19.000 0.102 0.000 1.080 159 A HN 0.307 nan 8.150 nan 0.000 0.509 160 K N 2.391 122.672 120.400 -0.198 0.000 2.013 160 K HA -0.252 4.068 4.320 0.000 0.000 0.225 160 K C 1.662 178.245 176.600 -0.029 0.000 1.056 160 K CA 2.487 58.443 56.287 -0.551 0.000 0.971 160 K CB -0.178 31.942 32.500 -0.633 0.000 0.731 160 K HN 0.969 nan 8.250 nan 0.000 0.450 161 N N 0.606 119.288 118.700 -0.030 0.000 2.627 161 N HA -0.048 4.692 4.740 0.000 0.000 0.196 161 N C -0.321 175.287 175.510 0.164 0.000 1.268 161 N CA 0.565 53.652 53.050 0.062 0.000 0.904 161 N CB -0.392 38.077 38.487 -0.031 0.000 1.016 161 N HN 0.211 nan 8.380 nan 0.000 0.448 162 A N 0.984 123.957 122.820 0.256 0.000 2.613 162 A HA -0.011 4.309 4.320 0.000 0.000 0.230 162 A C 0.643 178.451 177.584 0.373 0.000 1.051 162 A CA 0.002 52.223 52.037 0.307 0.000 0.754 162 A CB 0.028 19.260 19.000 0.387 0.000 0.979 162 A HN 0.510 nan 8.150 nan 0.000 0.510 163 M N 1.986 121.730 119.600 0.240 0.000 2.238 163 M HA 0.278 4.758 4.480 0.000 0.000 0.347 163 M C 1.114 177.428 176.300 0.024 0.000 1.173 163 M CA 0.401 55.769 55.300 0.113 0.000 1.147 163 M CB 0.548 33.182 32.600 0.057 0.000 1.547 163 M HN 0.853 nan 8.290 nan 0.000 0.455 164 G N 3.149 111.673 108.800 -0.460 0.000 2.327 164 G HA2 0.074 4.034 3.960 0.000 0.000 0.278 164 G HA3 0.074 4.034 3.960 0.000 0.000 0.278 164 G C 0.445 175.043 174.900 -0.503 0.000 1.145 164 G CA -0.557 43.834 45.100 -1.183 0.000 1.097 164 G HN 1.047 nan 8.290 nan 0.000 0.430 165 C N 3.795 122.972 119.300 -0.206 0.000 3.461 165 C HA 0.559 5.019 4.460 0.000 0.000 0.525 165 C C 0.046 174.943 174.990 -0.155 0.000 1.028 165 C CA -0.680 58.314 59.018 -0.040 0.000 1.068 165 C CB -2.297 25.480 27.740 0.062 0.000 1.402 165 C HN 0.874 nan 8.230 nan 0.000 0.612 166 Q N 1.222 120.918 119.800 -0.174 0.000 3.059 166 Q HA 0.561 4.901 4.340 0.000 0.000 0.297 166 Q C -1.998 174.007 176.000 0.008 0.000 0.904 166 Q CA -0.391 55.347 55.803 -0.108 0.000 0.825 166 Q CB 0.147 28.740 28.738 -0.242 0.000 1.739 166 Q HN 0.591 nan 8.270 nan 0.000 0.526 167 I N 0.804 121.449 120.570 0.124 0.000 2.769 167 I HA 0.621 4.791 4.170 0.000 0.000 0.298 167 I C -1.305 174.918 176.117 0.176 0.000 1.128 167 I CA -0.519 60.864 61.300 0.138 0.000 1.031 167 I CB 2.090 40.120 38.000 0.051 0.000 1.235 167 I HN 0.552 nan 8.210 nan 0.000 0.423 168 L N 4.327 125.588 121.223 0.064 0.000 2.325 168 L HA 0.460 4.800 4.340 0.000 0.000 0.281 168 L C 0.892 177.733 176.870 -0.049 0.000 1.004 168 L CA 0.159 54.969 54.840 -0.051 0.000 0.823 168 L CB 1.310 43.189 42.059 -0.300 0.000 1.236 168 L HN 0.810 nan 8.230 nan 0.000 0.415 169 E N 4.328 124.511 120.200 -0.028 0.000 2.034 169 E HA 0.116 4.466 4.350 0.000 0.000 0.192 169 E C -0.235 176.342 176.600 -0.038 0.000 0.963 169 E CA 0.493 56.877 56.400 -0.027 0.000 0.831 169 E CB 0.481 30.174 29.700 -0.013 0.000 0.801 169 E HN 0.721 nan 8.360 nan 0.000 0.463 170 N N 0.000 118.679 118.700 -0.035 0.000 1.763 170 N HA 0.000 4.740 4.740 0.000 0.000 0.220 170 N CA 0.000 53.028 53.050 -0.038 0.000 0.885 170 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667