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 3p8s_1_A DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAKVXXX XXGKAFDDGA FTGIREINLS YNKETAIGDL DATA SEQUENCE QVVYDLNGSP YVGQNHKSFI TGFTPVKISL DFPSEYIMEV SGYTGNVSGY DATA SEQUENCE VVVRSLTFKT NKKTYGPYGV TSGTPFNLPI ENGLIVGFKG SIGYWLDCFS DATA SEQUENCE MYLSL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 3 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 4 S N -0.720 114.972 115.700 -0.014 0.000 2.730 4 S HA 0.678 5.150 4.470 0.003 0.000 0.284 4 S C 0.794 175.384 174.600 -0.016 0.000 1.153 4 S CA -0.176 58.015 58.200 -0.014 0.000 0.995 4 S CB 1.232 64.424 63.200 -0.014 0.000 1.058 4 S HN 0.985 nan 8.310 nan 0.000 0.552 5 G N -0.287 108.503 108.800 -0.017 0.000 3.262 5 G HA2 0.360 4.322 3.960 0.003 0.000 0.228 5 G HA3 0.360 4.322 3.960 0.003 0.000 0.228 5 G C -0.081 174.803 174.900 -0.025 0.000 1.197 5 G CA -0.298 44.791 45.100 -0.020 0.000 0.819 5 G HN 0.632 nan 8.290 nan 0.000 0.531 6 I N 1.490 122.045 120.570 -0.026 0.000 2.406 6 I HA 0.251 4.422 4.170 0.003 0.000 0.290 6 I C 0.505 176.603 176.117 -0.032 0.000 0.999 6 I CA -0.840 60.440 61.300 -0.033 0.000 1.124 6 I CB 2.114 40.096 38.000 -0.030 0.000 1.289 6 I HN 0.064 nan 8.210 nan 0.000 0.441 7 S N 5.640 121.314 115.700 -0.044 0.000 2.579 7 S HA 0.388 4.859 4.470 0.003 0.000 0.275 7 S C -0.408 174.176 174.600 -0.026 0.000 1.345 7 S CA -0.543 57.634 58.200 -0.039 0.000 1.031 7 S CB 1.026 64.195 63.200 -0.052 0.000 0.892 7 S HN 0.692 nan 8.310 nan 0.000 0.529 8 Q N 0.037 119.830 119.800 -0.012 0.000 2.458 8 Q HA 0.756 5.097 4.340 0.003 0.000 0.282 8 Q C -0.776 175.239 176.000 0.025 0.000 1.106 8 Q CA -1.050 54.760 55.803 0.012 0.000 0.814 8 Q CB 1.939 30.679 28.738 0.002 0.000 1.425 8 Q HN 0.817 nan 8.270 nan 0.000 0.437 9 T N -2.109 112.483 114.554 0.065 0.000 2.864 9 T HA 0.475 4.827 4.350 0.003 0.000 0.299 9 T C -0.575 174.144 174.700 0.032 0.000 1.166 9 T CA -0.681 61.462 62.100 0.072 0.000 1.007 9 T CB 1.450 70.406 68.868 0.146 0.000 1.219 9 T HN 0.450 nan 8.240 nan 0.000 0.506 10 V N 2.337 122.260 119.914 0.015 0.000 2.673 10 V HA 0.292 4.413 4.120 0.003 0.000 0.303 10 V C 0.104 176.150 176.094 -0.081 0.000 1.046 10 V CA 0.271 62.554 62.300 -0.028 0.000 1.126 10 V CB -0.051 31.768 31.823 -0.007 0.000 0.934 10 V HN 0.693 nan 8.190 nan 0.000 0.487 11 I N 5.507 125.980 120.570 -0.162 0.000 2.466 11 I HA 0.502 4.674 4.170 0.003 0.000 0.289 11 I C -0.342 175.653 176.117 -0.205 0.000 1.026 11 I CA -0.762 60.375 61.300 -0.271 0.000 1.078 11 I CB 2.011 39.733 38.000 -0.463 0.000 1.249 11 I HN 0.485 nan 8.210 nan 0.000 0.429 12 V N 2.762 122.583 119.914 -0.156 0.000 2.667 12 V HA 1.100 5.221 4.120 0.003 0.000 0.308 12 V C 0.266 176.142 176.094 -0.363 0.000 1.048 12 V CA -0.076 62.119 62.300 -0.175 0.000 0.928 12 V CB 0.939 32.779 31.823 0.028 0.000 1.004 12 V HN 1.125 nan 8.190 nan 0.000 0.444 13 G N 3.424 111.752 108.800 -0.788 0.000 2.373 13 G HA2 0.154 4.116 3.960 0.003 0.000 0.634 13 G HA3 0.154 4.116 3.960 0.003 0.000 0.634 13 G C -3.142 171.317 174.900 -0.735 0.000 1.267 13 G CA -0.291 44.108 45.100 -1.169 0.000 1.008 13 G HN 1.012 nan 8.290 nan 0.000 0.497 14 P HA 0.486 nan 4.420 nan 0.000 0.279 14 P C -0.733 176.074 177.300 -0.822 0.000 1.252 14 P CA -0.344 62.395 63.100 -0.602 0.000 0.811 14 P CB 0.726 32.231 31.700 -0.324 0.000 1.035 15 W N 0.468 121.422 121.300 -0.576 0.000 2.520 15 W HA 0.492 5.153 4.660 0.002 0.000 0.323 15 W C 0.698 177.026 176.519 -0.318 0.000 1.062 15 W CA 0.596 57.578 57.345 -0.605 0.000 1.215 15 W CB 1.783 30.493 29.460 -1.250 0.000 1.340 15 W HN 0.894 nan 8.180 nan 0.000 0.516 16 G N 0.883 109.692 108.800 0.015 0.000 2.358 16 G HA2 0.139 4.100 3.960 0.003 0.000 0.198 16 G HA3 0.139 4.100 3.960 0.003 0.000 0.198 16 G C -0.680 174.254 174.900 0.057 0.000 1.220 16 G CA -0.382 44.776 45.100 0.098 0.000 1.187 16 G HN 0.757 nan 8.290 nan 0.000 0.544 17 A N -0.129 122.740 122.820 0.081 0.000 2.448 17 A HA 0.612 4.934 4.320 0.003 0.000 0.239 17 A C 0.873 178.464 177.584 0.011 0.000 1.080 17 A CA 1.301 53.378 52.037 0.067 0.000 0.779 17 A CB 0.164 19.224 19.000 0.101 0.000 1.026 17 A HN 0.836 nan 8.150 nan 0.000 0.499 18 K N 1.061 121.467 120.400 0.010 0.000 2.537 18 K HA 0.272 4.593 4.320 0.003 0.000 0.206 18 K C 0.146 176.746 176.600 -0.001 0.000 1.041 18 K CA -0.246 56.030 56.287 -0.019 0.000 1.090 18 K CB 0.603 33.085 32.500 -0.031 0.000 0.833 18 K HN 0.441 nan 8.250 nan 0.000 0.493 26 K N 0.927 121.403 120.400 0.127 0.000 2.234 26 K HA 0.684 5.005 4.320 0.003 0.000 0.277 26 K C 0.518 177.212 176.600 0.157 0.000 1.038 26 K CA -0.386 56.006 56.287 0.175 0.000 0.888 26 K CB 1.137 33.791 32.500 0.256 0.000 1.091 26 K HN 0.803 nan 8.250 nan 0.000 0.467 27 A N 4.249 127.137 122.820 0.112 0.000 2.425 27 A HA 0.437 4.759 4.320 0.003 0.000 0.249 27 A C -0.572 177.098 177.584 0.144 0.000 1.084 27 A CA -0.326 51.745 52.037 0.058 0.000 0.781 27 A CB -0.175 18.824 19.000 -0.001 0.000 1.019 27 A HN 0.724 nan 8.150 nan 0.000 0.490 28 F N -0.299 119.635 119.950 -0.027 0.000 2.599 28 F HA 0.783 5.311 4.527 0.002 0.000 0.311 28 F C -1.070 174.731 175.800 0.002 0.000 1.076 28 F CA -1.322 56.642 58.000 -0.060 0.000 0.937 28 F CB 2.003 40.779 39.000 -0.374 0.000 1.282 28 F HN 0.382 nan 8.300 nan 0.000 0.460 29 D N 1.770 122.299 120.400 0.215 0.000 2.375 29 D HA 0.213 4.855 4.640 0.003 0.000 0.241 29 D C -0.370 176.132 176.300 0.337 0.000 1.361 29 D CA -0.237 53.887 54.000 0.208 0.000 0.995 29 D CB 1.224 42.102 40.800 0.129 0.000 1.312 29 D HN 0.595 nan 8.370 nan 0.000 0.576 30 D N 2.130 122.812 120.400 0.470 0.000 2.178 30 D HA 0.163 4.804 4.640 0.003 0.000 0.202 30 D C 1.390 177.791 176.300 0.168 0.000 0.974 30 D CA 1.584 55.859 54.000 0.459 0.000 0.841 30 D CB -0.019 41.170 40.800 0.647 0.000 0.953 30 D HN 0.756 nan 8.370 nan 0.000 0.478 31 G N 0.096 108.836 108.800 -0.100 0.000 2.615 31 G HA2 0.075 4.036 3.960 0.003 0.000 0.218 31 G HA3 0.075 4.036 3.960 0.003 0.000 0.218 31 G C -0.428 173.821 174.900 -1.086 0.000 1.339 31 G CA -0.259 44.440 45.100 -0.669 0.000 0.884 31 G HN 0.560 nan 8.290 nan 0.000 0.559 32 A N -0.768 121.380 122.820 -1.120 0.000 2.324 32 A HA 0.948 5.269 4.320 0.003 0.000 0.330 32 A C -0.508 176.527 177.584 -0.915 0.000 1.165 32 A CA -0.155 51.386 52.037 -0.827 0.000 0.813 32 A CB 0.885 19.570 19.000 -0.526 0.000 1.197 32 A HN 1.248 nan 8.150 nan 0.000 0.484 33 F N -0.490 119.239 119.950 -0.368 0.000 2.876 33 F HA 0.468 4.997 4.527 0.003 0.000 0.358 33 F C 1.595 177.337 175.800 -0.096 0.000 1.209 33 F CA -0.194 57.642 58.000 -0.274 0.000 1.051 33 F CB 1.105 39.888 39.000 -0.361 0.000 1.474 33 F HN 0.461 nan 8.300 nan 0.000 0.521 34 T N -0.528 114.148 114.554 0.204 0.000 3.054 34 T HA 0.467 4.819 4.350 0.003 0.000 0.259 34 T C 0.396 175.229 174.700 0.223 0.000 1.092 34 T CA 0.823 63.020 62.100 0.162 0.000 1.121 34 T CB 0.071 69.036 68.868 0.162 0.000 0.912 34 T HN 0.845 nan 8.240 nan 0.000 0.489 35 G N 0.243 109.191 108.800 0.246 0.000 2.321 35 G HA2 0.507 4.468 3.960 0.003 0.000 0.296 35 G HA3 0.507 4.468 3.960 0.003 0.000 0.296 35 G C -2.218 172.786 174.900 0.174 0.000 1.287 35 G CA -1.013 44.253 45.100 0.277 0.000 0.846 35 G HN 0.201 nan 8.290 nan 0.000 0.508 36 I N 0.361 121.002 120.570 0.120 0.000 2.466 36 I HA 0.447 4.619 4.170 0.003 0.000 0.289 36 I C 0.902 176.938 176.117 -0.135 0.000 1.026 36 I CA -0.756 60.537 61.300 -0.011 0.000 1.078 36 I CB 2.535 40.593 38.000 0.097 0.000 1.249 36 I HN 0.602 nan 8.210 nan 0.000 0.429 37 R N 2.579 122.906 120.500 -0.289 0.000 2.167 37 R HA 0.251 4.593 4.340 0.003 0.000 0.201 37 R C 0.155 176.345 176.300 -0.184 0.000 1.024 37 R CA 0.371 56.319 56.100 -0.254 0.000 1.053 37 R CB 0.777 30.878 30.300 -0.333 0.000 0.987 37 R HN 0.597 nan 8.270 nan 0.000 0.493 38 E N 0.469 120.514 120.200 -0.259 0.000 2.354 38 E HA 0.303 4.655 4.350 0.003 0.000 0.283 38 E C -1.592 174.794 176.600 -0.357 0.000 0.938 38 E CA -0.428 55.806 56.400 -0.276 0.000 0.777 38 E CB 1.720 31.282 29.700 -0.229 0.000 1.222 38 E HN -0.026 nan 8.360 nan 0.000 0.423 39 I N 3.369 123.702 120.570 -0.395 0.000 2.406 39 I HA 0.377 4.549 4.170 0.003 0.000 0.290 39 I C -0.520 175.372 176.117 -0.375 0.000 0.999 39 I CA -0.901 60.129 61.300 -0.450 0.000 1.124 39 I CB 1.675 39.303 38.000 -0.621 0.000 1.289 39 I HN 0.318 nan 8.210 nan 0.000 0.441 40 N N 7.524 126.024 118.700 -0.333 0.000 2.417 40 N HA 0.616 5.358 4.740 0.003 0.000 0.274 40 N C -1.081 174.274 175.510 -0.258 0.000 0.987 40 N CA -0.480 52.408 53.050 -0.270 0.000 0.912 40 N CB 2.410 40.758 38.487 -0.232 0.000 1.177 40 N HN 0.371 nan 8.380 nan 0.000 0.490 41 L N -0.601 120.485 121.223 -0.228 0.000 2.303 41 L HA 0.847 5.189 4.340 0.003 0.000 0.256 41 L C 0.043 176.843 176.870 -0.116 0.000 1.034 41 L CA -0.942 53.793 54.840 -0.175 0.000 0.832 41 L CB 1.538 43.520 42.059 -0.129 0.000 1.403 41 L HN 0.425 nan 8.230 nan 0.000 0.419 42 S N -0.543 115.106 115.700 -0.084 0.000 2.569 42 S HA 0.901 5.373 4.470 0.003 0.000 0.280 42 S C -1.179 173.498 174.600 0.129 0.000 1.111 42 S CA -0.506 57.684 58.200 -0.016 0.000 0.887 42 S CB 1.551 64.695 63.200 -0.092 0.000 1.095 42 S HN 1.265 nan 8.310 nan 0.000 0.476 43 Y N -0.293 120.117 120.300 0.184 0.000 2.615 43 Y HA 0.741 5.293 4.550 0.002 0.000 0.341 43 Y C -1.278 174.886 175.900 0.440 0.000 1.089 43 Y CA -1.132 57.158 58.100 0.317 0.000 1.049 43 Y CB 1.274 39.866 38.460 0.219 0.000 1.296 43 Y HN 0.740 nan 8.280 nan 0.000 0.470 44 N N 1.873 120.858 118.700 0.475 0.000 2.399 44 N HA 0.219 4.961 4.740 0.003 0.000 0.284 44 N C -0.476 175.193 175.510 0.266 0.000 1.025 44 N CA -0.546 52.618 53.050 0.189 0.000 0.885 44 N CB 2.003 40.507 38.487 0.028 0.000 1.339 44 N HN 0.913 nan 8.380 nan 0.000 0.487 45 K N 1.540 122.085 120.400 0.241 0.000 2.574 45 K HA -0.091 4.231 4.320 0.003 0.000 0.193 45 K C 0.473 177.133 176.600 0.100 0.000 1.035 45 K CA 0.803 57.223 56.287 0.222 0.000 0.982 45 K CB 0.407 33.033 32.500 0.210 0.000 0.795 45 K HN 0.591 nan 8.250 nan 0.000 0.491 46 E N -1.099 119.143 120.200 0.068 0.000 2.434 46 E HA -0.042 4.310 4.350 0.003 0.000 0.207 46 E C 1.267 177.863 176.600 -0.006 0.000 0.929 46 E CA 0.607 57.020 56.400 0.022 0.000 1.001 46 E CB 0.681 30.386 29.700 0.009 0.000 1.016 46 E HN 0.298 nan 8.360 nan 0.000 0.502 47 T N -2.421 112.137 114.554 0.005 0.000 3.409 47 T HA 0.755 5.106 4.350 0.003 0.000 0.188 47 T C 0.623 175.232 174.700 -0.151 0.000 0.929 47 T CA 0.191 62.214 62.100 -0.129 0.000 1.184 47 T CB 0.468 69.270 68.868 -0.111 0.000 1.570 47 T HN 0.050 nan 8.240 nan 0.000 0.367 48 A N -0.046 122.770 122.820 -0.007 0.000 2.573 48 A HA 0.697 5.019 4.320 0.003 0.000 0.310 48 A C -1.745 176.065 177.584 0.376 0.000 1.142 48 A CA -0.973 51.117 52.037 0.087 0.000 0.620 48 A CB -0.075 18.837 19.000 -0.146 0.000 1.382 48 A HN 0.535 nan 8.150 nan 0.000 0.545 49 I N 1.060 121.812 120.570 0.304 0.000 2.428 49 I HA 0.465 4.636 4.170 0.003 0.000 0.289 49 I C 1.304 177.484 176.117 0.106 0.000 1.019 49 I CA 0.735 62.173 61.300 0.231 0.000 1.351 49 I CB 1.593 39.683 38.000 0.150 0.000 1.412 49 I HN 0.826 nan 8.210 nan 0.000 0.513 50 G N 4.606 113.195 108.800 -0.352 0.000 2.543 50 G HA2 0.085 4.047 3.960 0.003 0.000 0.221 50 G HA3 0.085 4.047 3.960 0.003 0.000 0.221 50 G C 0.003 174.611 174.900 -0.487 0.000 1.902 50 G CA -0.147 44.417 45.100 -0.893 0.000 0.838 50 G HN 0.527 nan 8.290 nan 0.000 0.650 51 D N 0.676 120.785 120.400 -0.485 0.000 2.339 51 D HA 0.414 5.056 4.640 0.003 0.000 0.245 51 D C -0.513 175.651 176.300 -0.228 0.000 1.115 51 D CA 0.123 53.944 54.000 -0.299 0.000 0.917 51 D CB 2.378 43.024 40.800 -0.255 0.000 1.192 51 D HN 0.003 nan 8.370 nan 0.000 0.428 52 L N 1.566 122.654 121.223 -0.224 0.000 2.470 52 L HA 0.287 4.628 4.340 0.003 0.000 0.268 52 L C -1.540 175.174 176.870 -0.260 0.000 0.964 52 L CA -0.337 54.362 54.840 -0.235 0.000 0.839 52 L CB 1.859 43.791 42.059 -0.212 0.000 1.276 52 L HN 0.433 nan 8.230 nan 0.000 0.403 53 Q N 4.041 123.666 119.800 -0.291 0.000 2.295 53 Q HA 0.505 4.847 4.340 0.003 0.000 0.268 53 Q C -2.311 173.484 176.000 -0.341 0.000 1.010 53 Q CA -0.427 55.187 55.803 -0.316 0.000 0.856 53 Q CB 3.023 31.573 28.738 -0.313 0.000 1.349 53 Q HN 0.514 nan 8.270 nan 0.000 0.412 54 V N 3.044 122.741 119.914 -0.362 0.000 2.540 54 V HA 0.472 4.593 4.120 0.003 0.000 0.302 54 V C -0.191 175.550 176.094 -0.589 0.000 1.035 54 V CA -0.781 61.187 62.300 -0.554 0.000 0.873 54 V CB 1.991 33.345 31.823 -0.783 0.000 0.992 54 V HN 0.590 nan 8.190 nan 0.000 0.428 55 V N 5.422 125.028 119.914 -0.512 0.000 2.364 55 V HA 0.384 4.505 4.120 0.003 0.000 0.272 55 V C -0.522 175.290 176.094 -0.470 0.000 1.036 55 V CA -0.453 61.612 62.300 -0.392 0.000 0.880 55 V CB 0.309 31.969 31.823 -0.270 0.000 0.991 55 V HN 0.703 nan 8.190 nan 0.000 0.460 56 Y N 2.027 122.164 120.300 -0.272 0.000 2.458 56 Y HA 0.416 4.968 4.550 0.003 0.000 0.322 56 Y C 0.503 176.231 175.900 -0.285 0.000 1.259 56 Y CA -0.581 57.321 58.100 -0.329 0.000 1.302 56 Y CB 0.988 39.014 38.460 -0.723 0.000 1.314 56 Y HN 0.604 nan 8.280 nan 0.000 0.509 57 D N 0.995 121.327 120.400 -0.114 0.000 2.210 57 D HA 0.353 4.995 4.640 0.003 0.000 0.249 57 D C -1.633 174.720 176.300 0.087 0.000 1.078 57 D CA -0.340 53.565 54.000 -0.159 0.000 0.875 57 D CB 0.912 41.460 40.800 -0.419 0.000 1.175 57 D HN 0.326 nan 8.370 nan 0.000 0.440 58 L N 3.920 125.212 121.223 0.115 0.000 2.401 58 L HA 0.410 4.752 4.340 0.003 0.000 0.263 58 L C -0.616 176.318 176.870 0.107 0.000 1.004 58 L CA -0.294 54.635 54.840 0.147 0.000 0.881 58 L CB 0.028 42.185 42.059 0.163 0.000 1.219 58 L HN 0.676 nan 8.230 nan 0.000 0.441 59 N N 3.772 122.533 118.700 0.102 0.000 2.721 59 N HA -0.202 4.539 4.740 0.003 0.000 0.249 59 N C 0.896 176.470 175.510 0.107 0.000 1.072 59 N CA 0.864 53.969 53.050 0.092 0.000 0.710 59 N CB -1.082 37.439 38.487 0.058 0.000 0.993 59 N HN 1.161 nan 8.380 nan 0.000 0.547 60 G N -2.530 106.357 108.800 0.145 0.000 2.176 60 G HA2 -0.262 3.700 3.960 0.003 0.000 0.232 60 G HA3 -0.262 3.700 3.960 0.003 0.000 0.232 60 G C -0.067 174.905 174.900 0.120 0.000 0.986 60 G CA 0.214 45.411 45.100 0.163 0.000 0.643 60 G HN 0.489 nan 8.290 nan 0.000 0.522 61 S N 2.018 117.772 115.700 0.090 0.000 2.536 61 S HA 0.732 5.203 4.470 0.003 0.000 0.298 61 S C -2.575 172.052 174.600 0.045 0.000 1.083 61 S CA -1.082 57.160 58.200 0.068 0.000 0.995 61 S CB 2.982 66.229 63.200 0.078 0.000 1.058 61 S HN 0.232 nan 8.310 nan 0.000 0.488 62 P HA 0.119 nan 4.420 nan 0.000 0.268 62 P C -1.432 175.901 177.300 0.055 0.000 1.205 62 P CA -0.056 63.031 63.100 -0.023 0.000 0.771 62 P CB 0.174 31.841 31.700 -0.056 0.000 0.858 63 Y N 2.936 123.183 120.300 -0.089 0.000 2.329 63 Y HA 0.325 4.877 4.550 0.003 0.000 0.328 63 Y C -0.913 174.921 175.900 -0.111 0.000 0.992 63 Y CA -0.976 57.085 58.100 -0.065 0.000 1.151 63 Y CB 1.409 39.857 38.460 -0.020 0.000 1.150 63 Y HN 0.046 nan 8.280 nan 0.000 0.450 64 V N 6.898 126.550 119.914 -0.437 0.000 2.405 64 V HA 0.382 4.504 4.120 0.003 0.000 0.264 64 V C 0.939 176.839 176.094 -0.323 0.000 1.048 64 V CA 0.009 62.115 62.300 -0.323 0.000 0.966 64 V CB 0.422 32.077 31.823 -0.280 0.000 1.015 64 V HN 0.985 nan 8.190 nan 0.000 0.477 65 G N 4.062 112.804 108.800 -0.095 0.000 2.569 65 G HA2 0.255 4.217 3.960 0.003 0.000 0.249 65 G HA3 0.255 4.217 3.960 0.003 0.000 0.249 65 G C -0.085 174.749 174.900 -0.109 0.000 1.216 65 G CA -0.456 44.688 45.100 0.074 0.000 0.845 65 G HN 0.698 nan 8.290 nan 0.000 0.568 66 Q N 0.094 119.842 119.800 -0.086 0.000 2.361 66 Q HA -0.032 4.309 4.340 0.003 0.000 0.276 66 Q C 0.028 175.647 176.000 -0.635 0.000 1.022 66 Q CA -0.119 55.526 55.803 -0.263 0.000 0.898 66 Q CB 0.543 29.208 28.738 -0.122 0.000 1.246 66 Q HN 0.505 nan 8.270 nan 0.000 0.410 67 N N 2.146 120.562 118.700 -0.473 0.000 2.442 67 N HA -0.011 4.730 4.740 0.003 0.000 0.265 67 N C -1.255 173.925 175.510 -0.550 0.000 1.138 67 N CA 0.121 52.883 53.050 -0.480 0.000 0.956 67 N CB 0.462 38.790 38.487 -0.265 0.000 1.067 67 N HN 0.373 nan 8.380 nan 0.000 0.474 68 H N 3.082 121.976 119.070 -0.294 0.000 2.641 68 H HA 0.279 4.837 4.556 0.003 0.000 0.295 68 H C -0.180 174.982 175.328 -0.276 0.000 1.070 68 H CA -0.298 55.538 56.048 -0.354 0.000 1.257 68 H CB 0.532 29.829 29.762 -0.775 0.000 1.393 68 H HN 0.330 nan 8.280 nan 0.000 0.464 69 K N 1.357 121.698 120.400 -0.097 0.000 2.164 69 K HA 0.250 4.571 4.320 0.003 0.000 0.258 69 K C 0.410 176.929 176.600 -0.136 0.000 0.951 69 K CA -0.600 55.617 56.287 -0.116 0.000 0.844 69 K CB 2.238 34.702 32.500 -0.060 0.000 1.099 69 K HN 0.420 nan 8.250 nan 0.000 0.435 70 S N 1.512 117.086 115.700 -0.210 0.000 2.576 70 S HA 0.019 4.491 4.470 0.003 0.000 0.272 70 S C 0.834 175.423 174.600 -0.018 0.000 1.352 70 S CA -0.256 57.799 58.200 -0.242 0.000 1.021 70 S CB 0.228 63.284 63.200 -0.240 0.000 0.887 70 S HN 0.446 nan 8.310 nan 0.000 0.542 71 F N 2.294 122.270 119.950 0.043 0.000 2.502 71 F HA 0.204 4.733 4.527 0.002 0.000 0.298 71 F C 1.012 176.838 175.800 0.042 0.000 1.111 71 F CA -0.092 57.946 58.000 0.063 0.000 1.445 71 F CB -1.007 38.071 39.000 0.130 0.000 1.081 71 F HN 0.519 nan 8.300 nan 0.000 0.558 72 I N -2.782 117.904 120.570 0.192 0.000 2.910 72 I HA 0.644 4.816 4.170 0.003 0.000 0.310 72 I C 0.328 176.540 176.117 0.158 0.000 1.043 72 I CA -0.946 60.400 61.300 0.077 0.000 1.053 72 I CB 1.878 39.788 38.000 -0.150 0.000 1.242 72 I HN -0.119 nan 8.210 nan 0.000 0.452 73 T N -0.758 113.817 114.554 0.035 0.000 2.880 73 T HA 0.688 5.039 4.350 0.003 0.000 0.279 73 T C 0.836 175.440 174.700 -0.160 0.000 0.990 73 T CA -0.155 61.966 62.100 0.034 0.000 0.938 73 T CB 1.026 69.897 68.868 0.004 0.000 1.206 73 T HN 1.788 nan 8.240 nan 0.000 0.573 74 G N -0.424 108.291 108.800 -0.142 0.000 2.144 74 G HA2 -0.123 3.838 3.960 0.003 0.000 0.218 74 G HA3 -0.123 3.838 3.960 0.003 0.000 0.218 74 G C -0.242 174.447 174.900 -0.351 0.000 0.988 74 G CA -0.478 44.469 45.100 -0.256 0.000 0.659 74 G HN 0.621 nan 8.290 nan 0.000 0.522 75 F N 1.170 121.086 119.950 -0.058 0.000 2.399 75 F HA 0.635 5.164 4.527 0.003 0.000 0.328 75 F C 1.029 176.721 175.800 -0.180 0.000 1.084 75 F CA -0.275 57.664 58.000 -0.102 0.000 1.053 75 F CB 1.601 40.567 39.000 -0.056 0.000 1.209 75 F HN -0.072 nan 8.300 nan 0.000 0.502 76 T N 4.287 118.752 114.554 -0.147 0.000 2.744 76 T HA 0.335 4.686 4.350 0.003 0.000 0.291 76 T C -2.584 171.997 174.700 -0.198 0.000 0.957 76 T CA -1.406 60.529 62.100 -0.275 0.000 1.002 76 T CB 0.961 69.480 68.868 -0.581 0.000 0.919 76 T HN 0.167 nan 8.240 nan 0.000 0.468 77 P HA 0.484 nan 4.420 nan 0.000 0.282 77 P C -1.036 176.236 177.300 -0.047 0.000 1.249 77 P CA -0.531 62.531 63.100 -0.064 0.000 0.806 77 P CB 0.889 32.553 31.700 -0.060 0.000 0.984 78 V N 2.897 122.758 119.914 -0.089 0.000 2.709 78 V HA 0.401 4.522 4.120 0.003 0.000 0.308 78 V C -0.069 175.911 176.094 -0.191 0.000 1.062 78 V CA -0.633 61.577 62.300 -0.149 0.000 0.901 78 V CB 2.184 33.782 31.823 -0.377 0.000 1.003 78 V HN 0.484 nan 8.190 nan 0.000 0.425 79 K N 4.713 125.025 120.400 -0.147 0.000 2.307 79 K HA 0.675 4.997 4.320 0.003 0.000 0.263 79 K C -1.364 175.138 176.600 -0.163 0.000 0.973 79 K CA -0.587 55.604 56.287 -0.159 0.000 0.846 79 K CB 1.279 33.711 32.500 -0.113 0.000 1.100 79 K HN 0.642 nan 8.250 nan 0.000 0.438 80 I N 3.401 123.816 120.570 -0.258 0.000 2.371 80 I HA 0.134 4.306 4.170 0.003 0.000 0.282 80 I C -0.546 175.380 176.117 -0.318 0.000 1.031 80 I CA -0.408 60.681 61.300 -0.351 0.000 1.180 80 I CB 1.778 39.433 38.000 -0.575 0.000 1.336 80 I HN 0.442 nan 8.210 nan 0.000 0.467 81 S N 6.960 122.543 115.700 -0.195 0.000 2.404 81 S HA 0.444 4.915 4.470 0.003 0.000 0.309 81 S C -0.159 174.392 174.600 -0.081 0.000 1.076 81 S CA -0.594 57.532 58.200 -0.124 0.000 1.095 81 S CB 0.505 63.671 63.200 -0.056 0.000 0.972 81 S HN 0.238 nan 8.310 nan 0.000 0.484 82 L N 2.820 123.992 121.223 -0.085 0.000 2.395 82 L HA 0.298 4.640 4.340 0.003 0.000 0.269 82 L C 0.757 177.684 176.870 0.095 0.000 1.133 82 L CA -0.253 54.593 54.840 0.010 0.000 0.812 82 L CB 0.379 42.455 42.059 0.028 0.000 1.125 82 L HN 0.510 nan 8.230 nan 0.000 0.452 83 D N 2.232 122.704 120.400 0.120 0.000 2.608 83 D HA 0.003 4.645 4.640 0.003 0.000 0.224 83 D C -0.394 175.999 176.300 0.156 0.000 1.123 83 D CA -0.157 53.915 54.000 0.120 0.000 1.030 83 D CB -0.660 40.192 40.800 0.087 0.000 1.093 83 D HN 0.191 nan 8.370 nan 0.000 0.497 84 F N 3.233 123.212 119.950 0.047 0.000 2.484 84 F HA 0.291 4.820 4.527 0.003 0.000 0.360 84 F C -1.111 174.724 175.800 0.059 0.000 1.101 84 F CA -1.583 56.455 58.000 0.063 0.000 1.251 84 F CB 1.100 40.128 39.000 0.047 0.000 1.132 84 F HN 0.225 nan 8.300 nan 0.000 0.570 85 P HA 0.035 nan 4.420 nan 0.000 0.267 85 P C 0.937 178.077 177.300 -0.266 0.000 1.289 85 P CA 0.643 63.141 63.100 -1.004 0.000 0.866 85 P CB 0.173 31.203 31.700 -1.117 0.000 1.309 86 S N -0.657 114.989 115.700 -0.090 0.000 2.428 86 S HA -0.080 4.392 4.470 0.003 0.000 0.230 86 S C 0.895 175.573 174.600 0.129 0.000 1.014 86 S CA 0.231 58.453 58.200 0.036 0.000 0.957 86 S CB -0.506 62.706 63.200 0.019 0.000 0.784 86 S HN 0.309 nan 8.310 nan 0.000 0.499 87 E N 0.246 120.516 120.200 0.118 0.000 2.175 87 E HA 0.506 4.857 4.350 0.003 0.000 0.278 87 E C -1.349 175.378 176.600 0.211 0.000 0.969 87 E CA -1.066 55.388 56.400 0.091 0.000 0.796 87 E CB 0.939 30.691 29.700 0.087 0.000 1.104 87 E HN 0.587 nan 8.360 nan 0.000 0.395 88 Y N 1.278 121.649 120.300 0.119 0.000 2.609 88 Y HA 0.483 5.035 4.550 0.003 0.000 0.336 88 Y C -1.014 174.978 175.900 0.152 0.000 1.129 88 Y CA -1.338 56.847 58.100 0.142 0.000 1.040 88 Y CB 0.502 39.040 38.460 0.130 0.000 1.310 88 Y HN 0.299 nan 8.280 nan 0.000 0.460 89 I N 3.379 124.134 120.570 0.310 0.000 2.533 89 I HA 0.120 4.292 4.170 0.003 0.000 0.284 89 I C 0.647 176.936 176.117 0.287 0.000 1.109 89 I CA 0.336 61.795 61.300 0.265 0.000 1.412 89 I CB 0.984 39.181 38.000 0.330 0.000 1.396 89 I HN 0.849 nan 8.210 nan 0.000 0.543 90 M N 4.027 123.733 119.600 0.177 0.000 2.491 90 M HA 0.220 4.701 4.480 0.003 0.000 0.259 90 M C 0.346 176.729 176.300 0.138 0.000 1.163 90 M CA 0.523 55.923 55.300 0.168 0.000 1.109 90 M CB 0.544 33.192 32.600 0.080 0.000 1.353 90 M HN 0.553 nan 8.290 nan 0.000 0.500 91 E N 0.385 120.664 120.200 0.132 0.000 2.335 91 E HA 0.447 4.798 4.350 0.003 0.000 0.280 91 E C -1.760 174.888 176.600 0.078 0.000 0.918 91 E CA -0.508 55.940 56.400 0.080 0.000 0.765 91 E CB 2.713 32.425 29.700 0.020 0.000 1.218 91 E HN -0.141 nan 8.360 nan 0.000 0.425 92 V N 3.242 123.171 119.914 0.024 0.000 2.448 92 V HA 0.575 4.697 4.120 0.003 0.000 0.295 92 V C -0.317 175.626 176.094 -0.252 0.000 1.025 92 V CA -0.398 61.856 62.300 -0.077 0.000 0.859 92 V CB 1.380 33.270 31.823 0.112 0.000 0.988 92 V HN 0.737 nan 8.190 nan 0.000 0.431 93 S N 3.055 118.496 115.700 -0.431 0.000 2.667 93 S HA 1.040 5.511 4.470 0.003 0.000 0.292 93 S C -0.285 173.771 174.600 -0.907 0.000 1.126 93 S CA -0.098 57.679 58.200 -0.705 0.000 0.881 93 S CB 2.510 65.421 63.200 -0.483 0.000 1.132 93 S HN 1.474 nan 8.310 nan 0.000 0.492 94 G N -0.394 107.600 108.800 -1.343 0.000 2.340 94 G HA2 0.521 4.482 3.960 0.003 0.000 0.299 94 G HA3 0.521 4.482 3.960 0.003 0.000 0.299 94 G C -2.581 171.870 174.900 -0.747 0.000 1.291 94 G CA -0.694 43.890 45.100 -0.859 0.000 0.841 94 G HN 0.661 nan 8.290 nan 0.000 0.500 95 Y N 0.058 120.309 120.300 -0.082 0.000 2.442 95 Y HA 0.639 5.191 4.550 0.003 0.000 0.344 95 Y C 0.465 176.530 175.900 0.275 0.000 0.976 95 Y CA -0.345 57.817 58.100 0.105 0.000 1.040 95 Y CB 2.841 41.313 38.460 0.021 0.000 1.228 95 Y HN 0.726 nan 8.280 nan 0.000 0.451 96 T N -0.243 114.566 114.554 0.425 0.000 2.855 96 T HA 0.956 5.308 4.350 0.003 0.000 0.281 96 T C -0.113 174.727 174.700 0.233 0.000 1.007 96 T CA -0.586 61.705 62.100 0.317 0.000 1.009 96 T CB 1.847 70.880 68.868 0.276 0.000 0.983 96 T HN 1.005 nan 8.240 nan 0.000 0.455 97 G N 1.198 110.098 108.800 0.168 0.000 2.506 97 G HA2 0.424 4.385 3.960 0.003 0.000 0.292 97 G HA3 0.424 4.385 3.960 0.003 0.000 0.292 97 G C -1.468 173.477 174.900 0.075 0.000 1.425 97 G CA -1.173 43.995 45.100 0.114 0.000 0.788 97 G HN 0.892 nan 8.290 nan 0.000 0.490 98 N N -0.676 118.055 118.700 0.052 0.000 2.468 98 N HA 0.373 5.114 4.740 0.003 0.000 0.265 98 N C -0.504 174.993 175.510 -0.022 0.000 1.199 98 N CA 0.223 53.293 53.050 0.033 0.000 0.928 98 N CB 1.031 39.533 38.487 0.024 0.000 1.059 98 N HN 0.352 nan 8.380 nan 0.000 0.467 99 V N 2.724 122.610 119.914 -0.047 0.000 2.447 99 V HA 0.289 4.411 4.120 0.003 0.000 0.292 99 V C 0.160 176.251 176.094 -0.005 0.000 1.021 99 V CA -0.777 61.416 62.300 -0.177 0.000 0.850 99 V CB 1.083 32.538 31.823 -0.613 0.000 1.005 99 V HN 0.905 nan 8.190 nan 0.000 0.426 100 S N 3.636 119.367 115.700 0.052 0.000 3.587 100 S HA -0.204 4.267 4.470 0.003 0.000 0.337 100 S C 1.428 176.055 174.600 0.045 0.000 1.119 100 S CA 1.611 59.906 58.200 0.158 0.000 0.976 100 S CB -1.295 62.155 63.200 0.418 0.000 0.922 100 S HN 2.237 nan 8.310 nan 0.000 0.503 101 G N -1.462 107.308 108.800 -0.050 0.000 2.234 101 G HA2 -0.299 3.663 3.960 0.003 0.000 0.235 101 G HA3 -0.299 3.663 3.960 0.003 0.000 0.235 101 G C -0.236 174.493 174.900 -0.284 0.000 0.997 101 G CA 0.140 45.111 45.100 -0.216 0.000 0.623 101 G HN 0.682 nan 8.290 nan 0.000 0.514 102 Y N 0.290 120.681 120.300 0.151 0.000 2.360 102 Y HA 0.607 5.159 4.550 0.004 0.000 0.337 102 Y C 0.642 176.611 175.900 0.115 0.000 1.039 102 Y CA -1.085 57.108 58.100 0.154 0.000 1.109 102 Y CB 1.993 40.601 38.460 0.248 0.000 1.201 102 Y HN 0.050 nan 8.280 nan 0.000 0.458 103 V N 5.294 125.366 119.914 0.263 0.000 2.427 103 V HA 0.415 4.537 4.120 0.003 0.000 0.268 103 V C 0.063 176.283 176.094 0.209 0.000 1.046 103 V CA -0.389 62.021 62.300 0.183 0.000 0.970 103 V CB 0.152 32.057 31.823 0.138 0.000 1.001 103 V HN 0.646 nan 8.190 nan 0.000 0.476 104 V N 3.494 123.521 119.914 0.189 0.000 3.158 104 V HA 0.685 4.806 4.120 0.003 0.000 0.311 104 V C -0.369 175.854 176.094 0.214 0.000 1.181 104 V CA -0.971 61.459 62.300 0.216 0.000 1.054 104 V CB 2.217 34.184 31.823 0.241 0.000 1.085 104 V HN 0.326 nan 8.190 nan 0.000 0.446 105 V N 2.470 122.538 119.914 0.257 0.000 2.389 105 V HA 0.404 4.525 4.120 0.003 0.000 0.264 105 V C 1.326 177.559 176.094 0.232 0.000 1.049 105 V CA -0.088 62.393 62.300 0.302 0.000 0.932 105 V CB 0.109 32.148 31.823 0.360 0.000 1.011 105 V HN 0.909 nan 8.190 nan 0.000 0.475 106 R N 2.199 122.828 120.500 0.216 0.000 2.173 106 R HA 0.196 4.537 4.340 0.003 0.000 0.208 106 R C 0.719 177.104 176.300 0.142 0.000 1.035 106 R CA 0.362 56.543 56.100 0.136 0.000 1.004 106 R CB 0.460 30.811 30.300 0.087 0.000 0.917 106 R HN 0.583 nan 8.270 nan 0.000 0.462 107 S N -0.036 115.769 115.700 0.175 0.000 2.541 107 S HA 0.557 5.028 4.470 0.003 0.000 0.271 107 S C -2.024 172.614 174.600 0.063 0.000 1.133 107 S CA -0.696 57.569 58.200 0.109 0.000 0.876 107 S CB 1.330 64.590 63.200 0.100 0.000 1.105 107 S HN -0.048 nan 8.310 nan 0.000 0.470 108 L N 2.751 123.965 121.223 -0.015 0.000 2.431 108 L HA 0.755 5.096 4.340 0.003 0.000 0.266 108 L C -0.257 176.472 176.870 -0.235 0.000 0.978 108 L CA -0.023 54.717 54.840 -0.167 0.000 0.822 108 L CB 1.935 43.918 42.059 -0.127 0.000 1.310 108 L HN 0.834 nan 8.230 nan 0.000 0.409 109 T N 1.667 115.967 114.554 -0.423 0.000 2.912 109 T HA 0.759 5.111 4.350 0.003 0.000 0.299 109 T C -1.362 173.070 174.700 -0.447 0.000 1.052 109 T CA -0.296 61.605 62.100 -0.331 0.000 0.996 109 T CB 0.738 69.465 68.868 -0.235 0.000 1.070 109 T HN 0.129 nan 8.240 nan 0.000 0.465 110 F N 2.737 122.751 119.950 0.106 0.000 2.477 110 F HA 0.549 5.078 4.527 0.003 0.000 0.335 110 F C 0.394 176.305 175.800 0.185 0.000 1.130 110 F CA -0.900 57.196 58.000 0.160 0.000 0.948 110 F CB 2.051 41.167 39.000 0.194 0.000 1.154 110 F HN 0.467 nan 8.300 nan 0.000 0.439 111 K N 3.007 123.562 120.400 0.258 0.000 2.265 111 K HA 0.478 4.800 4.320 0.003 0.000 0.267 111 K C -0.106 176.596 176.600 0.170 0.000 0.994 111 K CA -0.333 56.053 56.287 0.165 0.000 0.860 111 K CB 1.176 33.707 32.500 0.053 0.000 1.099 111 K HN 0.815 nan 8.250 nan 0.000 0.448 112 T N -0.026 114.622 114.554 0.157 0.000 2.893 112 T HA 0.147 4.499 4.350 0.003 0.000 0.279 112 T C 1.226 175.878 174.700 -0.080 0.000 0.991 112 T CA -0.597 61.532 62.100 0.049 0.000 0.950 112 T CB 0.714 69.661 68.868 0.131 0.000 1.223 112 T HN 0.660 nan 8.240 nan 0.000 0.585 113 N N 0.095 118.646 118.700 -0.248 0.000 2.520 113 N HA -0.058 4.684 4.740 0.003 0.000 0.185 113 N C 1.115 176.557 175.510 -0.114 0.000 1.068 113 N CA 0.737 53.650 53.050 -0.228 0.000 0.911 113 N CB -0.207 38.044 38.487 -0.393 0.000 0.961 113 N HN 0.644 nan 8.380 nan 0.000 0.446 114 K N -0.667 119.689 120.400 -0.074 0.000 2.329 114 K HA 0.216 4.538 4.320 0.003 0.000 0.198 114 K C 0.365 176.925 176.600 -0.067 0.000 1.085 114 K CA 0.263 56.524 56.287 -0.043 0.000 0.961 114 K CB 0.904 33.403 32.500 -0.002 0.000 0.971 114 K HN 0.043 nan 8.250 nan 0.000 0.502 115 K N 0.378 120.726 120.400 -0.088 0.000 2.575 115 K HA 0.223 4.545 4.320 0.003 0.000 0.279 115 K C -1.615 174.832 176.600 -0.255 0.000 0.969 115 K CA -0.380 55.765 56.287 -0.237 0.000 0.868 115 K CB 2.418 34.652 32.500 -0.443 0.000 1.457 115 K HN -0.207 nan 8.250 nan 0.000 0.426 116 T N 2.024 116.399 114.554 -0.298 0.000 2.795 116 T HA 0.430 4.782 4.350 0.003 0.000 0.282 116 T C -1.341 173.162 174.700 -0.329 0.000 0.980 116 T CA -0.233 61.752 62.100 -0.191 0.000 1.012 116 T CB 0.225 69.022 68.868 -0.119 0.000 0.936 116 T HN 0.273 nan 8.240 nan 0.000 0.457 117 Y N 1.667 122.004 120.300 0.063 0.000 2.328 117 Y HA 0.600 5.152 4.550 0.003 0.000 0.333 117 Y C 0.924 176.747 175.900 -0.128 0.000 0.958 117 Y CA -0.228 57.934 58.100 0.104 0.000 1.167 117 Y CB 1.488 40.135 38.460 0.311 0.000 1.151 117 Y HN 1.094 nan 8.280 nan 0.000 0.470 118 G N 3.490 111.996 108.800 -0.490 0.000 2.466 118 G HA2 -0.088 3.873 3.960 0.003 0.000 0.316 118 G HA3 -0.088 3.873 3.960 0.003 0.000 0.316 118 G C -3.029 171.568 174.900 -0.506 0.000 1.270 118 G CA -1.415 43.045 45.100 -1.068 0.000 0.982 118 G HN 0.478 nan 8.290 nan 0.000 0.506 119 P HA 0.492 nan 4.420 nan 0.000 0.271 119 P C -1.355 175.568 177.300 -0.629 0.000 1.216 119 P CA 0.136 62.967 63.100 -0.447 0.000 0.776 119 P CB 0.343 31.902 31.700 -0.236 0.000 0.881 120 Y N 0.838 120.992 120.300 -0.244 0.000 2.335 120 Y HA 0.575 5.126 4.550 0.003 0.000 0.338 120 Y C 1.330 177.001 175.900 -0.383 0.000 0.977 120 Y CA 0.397 58.171 58.100 -0.543 0.000 1.114 120 Y CB 1.603 39.795 38.460 -0.448 0.000 1.182 120 Y HN 0.923 nan 8.280 nan 0.000 0.463 121 G N 0.540 109.160 108.800 -0.301 0.000 2.472 121 G HA2 -0.059 3.903 3.960 0.003 0.000 0.205 121 G HA3 -0.059 3.903 3.960 0.003 0.000 0.205 121 G C -1.811 173.095 174.900 0.009 0.000 1.270 121 G CA -0.810 44.330 45.100 0.066 0.000 0.974 121 G HN 0.579 nan 8.290 nan 0.000 0.542 122 V N 1.251 121.176 119.914 0.019 0.000 2.370 122 V HA 0.553 4.675 4.120 0.003 0.000 0.283 122 V C 1.121 177.121 176.094 -0.157 0.000 1.023 122 V CA 0.408 62.674 62.300 -0.055 0.000 0.857 122 V CB 1.189 32.989 31.823 -0.038 0.000 0.985 122 V HN 1.473 nan 8.190 nan 0.000 0.443 123 T N 0.823 115.200 114.554 -0.294 0.000 4.058 123 T HA 0.397 4.749 4.350 0.003 0.000 0.252 123 T C 0.211 174.340 174.700 -0.951 0.000 1.264 123 T CA -0.150 61.522 62.100 -0.714 0.000 1.094 123 T CB -0.454 68.082 68.868 -0.554 0.000 1.316 123 T HN 0.782 nan 8.240 nan 0.000 0.872 124 S N -0.206 115.114 115.700 -0.634 0.000 2.564 124 S HA 0.938 5.410 4.470 0.003 0.000 0.274 124 S C 0.252 174.823 174.600 -0.048 0.000 1.124 124 S CA -0.239 57.740 58.200 -0.369 0.000 0.869 124 S CB 1.817 64.906 63.200 -0.186 0.000 1.105 124 S HN 1.536 nan 8.310 nan 0.000 0.472 125 G N 0.988 109.847 108.800 0.099 0.000 2.358 125 G HA2 0.102 4.063 3.960 0.003 0.000 0.198 125 G HA3 0.102 4.063 3.960 0.003 0.000 0.198 125 G C -0.687 174.400 174.900 0.312 0.000 1.220 125 G CA -0.268 44.952 45.100 0.200 0.000 1.187 125 G HN 1.351 nan 8.290 nan 0.000 0.544 126 T N 4.387 119.109 114.554 0.281 0.000 2.749 126 T HA 0.653 5.004 4.350 0.003 0.000 0.287 126 T C -2.345 172.400 174.700 0.075 0.000 0.970 126 T CA -0.582 61.631 62.100 0.188 0.000 0.980 126 T CB 2.053 71.012 68.868 0.151 0.000 0.924 126 T HN 0.558 nan 8.240 nan 0.000 0.456 127 P HA 0.425 nan 4.420 nan 0.000 0.274 127 P C -0.972 176.217 177.300 -0.184 0.000 1.231 127 P CA -0.537 62.175 63.100 -0.647 0.000 0.790 127 P CB 0.476 31.757 31.700 -0.699 0.000 0.951 128 F N -0.586 119.150 119.950 -0.356 0.000 2.599 128 F HA 0.710 5.239 4.527 0.002 0.000 0.311 128 F C -1.138 174.447 175.800 -0.358 0.000 1.076 128 F CA -1.184 56.647 58.000 -0.282 0.000 0.937 128 F CB 1.715 40.516 39.000 -0.331 0.000 1.282 128 F HN 0.448 nan 8.300 nan 0.000 0.460 129 N N 1.617 120.193 118.700 -0.206 0.000 2.324 129 N HA 0.572 5.314 4.740 0.003 0.000 0.285 129 N C -2.469 172.962 175.510 -0.131 0.000 1.076 129 N CA -1.023 51.865 53.050 -0.269 0.000 0.864 129 N CB 2.509 40.855 38.487 -0.234 0.000 1.632 129 N HN 0.957 nan 8.380 nan 0.000 0.478 130 L N 2.093 123.227 121.223 -0.147 0.000 2.366 130 L HA 0.660 5.002 4.340 0.003 0.000 0.266 130 L C -2.791 174.085 176.870 0.009 0.000 1.010 130 L CA -1.675 53.140 54.840 -0.042 0.000 0.879 130 L CB 1.025 43.046 42.059 -0.064 0.000 1.228 130 L HN 0.550 nan 8.230 nan 0.000 0.439 131 P HA 0.414 nan 4.420 nan 0.000 0.286 131 P C -0.953 176.390 177.300 0.072 0.000 1.261 131 P CA -0.178 62.948 63.100 0.043 0.000 0.821 131 P CB 1.573 33.288 31.700 0.026 0.000 1.013 132 I N 1.965 122.590 120.570 0.092 0.000 2.418 132 I HA 0.255 4.427 4.170 0.003 0.000 0.287 132 I C 1.331 177.510 176.117 0.103 0.000 1.008 132 I CA -0.283 61.080 61.300 0.105 0.000 1.104 132 I CB 2.098 40.179 38.000 0.134 0.000 1.264 132 I HN 0.322 nan 8.210 nan 0.000 0.438 133 E N 3.096 123.345 120.200 0.081 0.000 2.140 133 E HA 0.019 4.370 4.350 0.003 0.000 0.191 133 E C 0.090 176.735 176.600 0.075 0.000 0.973 133 E CA 0.651 57.095 56.400 0.074 0.000 0.829 133 E CB 0.349 30.081 29.700 0.054 0.000 0.781 133 E HN 0.491 nan 8.360 nan 0.000 0.466 134 N N -0.800 117.938 118.700 0.064 0.000 2.425 134 N HA 0.406 5.147 4.740 0.003 0.000 0.289 134 N C -0.934 174.601 175.510 0.041 0.000 1.074 134 N CA 0.510 53.588 53.050 0.046 0.000 0.905 134 N CB 1.957 40.463 38.487 0.031 0.000 1.586 134 N HN 0.191 nan 8.380 nan 0.000 0.490 135 G N 0.812 109.625 108.800 0.023 0.000 2.371 135 G HA2 0.124 4.086 3.960 0.003 0.000 0.663 135 G HA3 0.124 4.086 3.960 0.003 0.000 0.663 135 G C -2.095 172.825 174.900 0.033 0.000 1.311 135 G CA -0.816 44.297 45.100 0.023 0.000 0.985 135 G HN 0.550 nan 8.290 nan 0.000 0.566 136 L N -0.514 120.740 121.223 0.052 0.000 2.434 136 L HA 0.605 4.947 4.340 0.003 0.000 0.260 136 L C -0.009 176.933 176.870 0.120 0.000 0.983 136 L CA -1.007 53.885 54.840 0.086 0.000 0.820 136 L CB 2.341 44.434 42.059 0.055 0.000 1.361 136 L HN 0.572 nan 8.230 nan 0.000 0.410 137 I N 2.545 123.208 120.570 0.156 0.000 2.396 137 I HA 0.070 4.241 4.170 0.003 0.000 0.289 137 I C 0.910 177.123 176.117 0.160 0.000 1.056 137 I CA -0.073 61.304 61.300 0.130 0.000 1.365 137 I CB 1.126 39.196 38.000 0.117 0.000 1.407 137 I HN 0.451 nan 8.210 nan 0.000 0.509 138 V N 2.493 122.500 119.914 0.155 0.000 3.346 138 V HA 0.707 4.829 4.120 0.003 0.000 0.309 138 V C 0.435 176.658 176.094 0.214 0.000 1.457 138 V CA 0.108 62.528 62.300 0.199 0.000 1.069 138 V CB -0.129 31.770 31.823 0.126 0.000 0.944 138 V HN 0.848 nan 8.190 nan 0.000 0.449 139 G N -0.337 108.587 108.800 0.207 0.000 2.387 139 G HA2 0.568 4.530 3.960 0.003 0.000 0.294 139 G HA3 0.568 4.530 3.960 0.003 0.000 0.294 139 G C -1.893 173.174 174.900 0.278 0.000 1.509 139 G CA -0.620 44.650 45.100 0.284 0.000 0.806 139 G HN 0.079 nan 8.290 nan 0.000 0.546 140 F N 0.421 120.765 119.950 0.657 0.000 2.563 140 F HA 0.773 5.301 4.527 0.003 0.000 0.316 140 F C 0.457 176.595 175.800 0.563 0.000 1.076 140 F CA -0.666 57.719 58.000 0.641 0.000 0.921 140 F CB 3.005 42.393 39.000 0.646 0.000 1.209 140 F HN 0.685 nan 8.300 nan 0.000 0.462 141 K N 0.800 121.489 120.400 0.481 0.000 2.509 141 K HA 0.984 5.306 4.320 0.003 0.000 0.266 141 K C -0.775 175.555 176.600 -0.449 0.000 0.987 141 K CA -1.039 55.176 56.287 -0.120 0.000 0.868 141 K CB 2.674 35.163 32.500 -0.018 0.000 1.421 141 K HN 0.857 nan 8.250 nan 0.000 0.444 142 G N -0.118 107.996 108.800 -1.143 0.000 2.404 142 G HA2 0.314 4.276 3.960 0.003 0.000 0.253 142 G HA3 0.314 4.276 3.960 0.003 0.000 0.253 142 G C -1.681 172.852 174.900 -0.611 0.000 1.253 142 G CA -0.236 44.502 45.100 -0.603 0.000 0.917 142 G HN 0.668 nan 8.290 nan 0.000 0.480 143 S N -0.848 114.795 115.700 -0.095 0.000 2.546 143 S HA 0.750 5.221 4.470 0.003 0.000 0.272 143 S C -1.357 173.347 174.600 0.173 0.000 1.140 143 S CA -0.608 57.636 58.200 0.072 0.000 0.920 143 S CB 1.036 64.240 63.200 0.007 0.000 1.083 143 S HN 0.706 nan 8.310 nan 0.000 0.476 144 I N 3.942 124.590 120.570 0.130 0.000 2.499 144 I HA 0.503 4.675 4.170 0.003 0.000 0.288 144 I C 0.856 176.763 176.117 -0.349 0.000 1.048 144 I CA -0.642 60.630 61.300 -0.046 0.000 1.062 144 I CB 1.977 39.945 38.000 -0.054 0.000 1.238 144 I HN 0.789 nan 8.210 nan 0.000 0.426 145 G N 3.694 112.204 108.800 -0.483 0.000 2.930 145 G HA2 0.064 4.026 3.960 0.003 0.000 0.209 145 G HA3 0.064 4.026 3.960 0.003 0.000 0.209 145 G C 0.516 174.814 174.900 -1.004 0.000 2.018 145 G CA 0.375 44.898 45.100 -0.963 0.000 0.751 145 G HN 0.423 nan 8.290 nan 0.000 0.770 146 Y N -0.419 119.451 120.300 -0.717 0.000 2.242 146 Y HA 0.168 4.719 4.550 0.002 0.000 0.291 146 Y C 0.960 176.297 175.900 -0.938 0.000 1.137 146 Y CA -0.342 57.205 58.100 -0.921 0.000 1.181 146 Y CB -0.072 37.440 38.460 -1.579 0.000 0.989 146 Y HN 0.176 nan 8.280 nan 0.000 0.527 147 W N -1.709 119.650 121.300 0.098 0.000 3.040 147 W HA 0.377 5.039 4.660 0.002 0.000 0.344 147 W C -0.957 175.555 176.519 -0.012 0.000 1.201 147 W CA -1.847 55.538 57.345 0.067 0.000 1.119 147 W CB 0.809 30.380 29.460 0.185 0.000 1.478 147 W HN -0.451 nan 8.180 nan 0.000 0.586 148 L N 3.003 124.382 121.223 0.261 0.000 2.565 148 L HA 0.041 4.383 4.340 0.003 0.000 0.275 148 L C 1.004 178.024 176.870 0.251 0.000 1.137 148 L CA 0.968 55.932 54.840 0.207 0.000 0.915 148 L CB -0.297 41.868 42.059 0.176 0.000 1.232 148 L HN 0.242 nan 8.230 nan 0.000 0.473 149 D N 3.583 124.101 120.400 0.197 0.000 2.120 149 D HA -0.001 4.641 4.640 0.003 0.000 0.202 149 D C 0.509 176.920 176.300 0.184 0.000 0.972 149 D CA 1.343 55.448 54.000 0.174 0.000 0.837 149 D CB 0.140 40.992 40.800 0.086 0.000 0.989 149 D HN 0.669 nan 8.370 nan 0.000 0.469 150 C N -0.886 118.532 119.300 0.197 0.000 3.311 150 C HA 0.798 5.259 4.460 0.003 0.000 0.325 150 C C -1.423 173.761 174.990 0.323 0.000 1.352 150 C CA -1.427 57.713 59.018 0.203 0.000 1.308 150 C CB 1.043 28.813 27.740 0.050 0.000 1.619 150 C HN 0.240 nan 8.230 nan 0.000 0.469 151 F N -0.137 119.869 119.950 0.094 0.000 2.678 151 F HA 0.861 5.389 4.527 0.002 0.000 0.308 151 F C -0.796 175.105 175.800 0.168 0.000 1.118 151 F CA -0.645 57.442 58.000 0.145 0.000 0.959 151 F CB 1.046 40.239 39.000 0.321 0.000 1.305 151 F HN 0.766 nan 8.300 nan 0.000 0.443 152 S N 2.534 118.254 115.700 0.032 0.000 2.632 152 S HA 0.819 5.290 4.470 0.003 0.000 0.289 152 S C -1.083 173.591 174.600 0.124 0.000 1.115 152 S CA -0.946 57.197 58.200 -0.096 0.000 0.889 152 S CB 2.015 65.084 63.200 -0.218 0.000 1.116 152 S HN 0.716 nan 8.310 nan 0.000 0.486 153 M N 1.831 121.458 119.600 0.045 0.000 2.395 153 M HA 0.443 4.925 4.480 0.003 0.000 0.307 153 M C -1.795 174.485 176.300 -0.033 0.000 1.091 153 M CA -0.473 54.848 55.300 0.036 0.000 0.919 153 M CB 1.669 34.319 32.600 0.084 0.000 1.662 153 M HN 0.616 nan 8.290 nan 0.000 0.440 154 Y N 2.756 123.030 120.300 -0.044 0.000 2.335 154 Y HA 0.410 4.962 4.550 0.003 0.000 0.331 154 Y C -0.484 175.411 175.900 -0.009 0.000 1.094 154 Y CA -0.241 57.846 58.100 -0.022 0.000 1.253 154 Y CB 0.537 38.987 38.460 -0.018 0.000 1.203 154 Y HN 0.391 nan 8.280 nan 0.000 0.508 155 L N 2.552 123.852 121.223 0.129 0.000 2.346 155 L HA 0.651 4.993 4.340 0.003 0.000 0.274 155 L C -0.217 176.704 176.870 0.084 0.000 1.007 155 L CA -0.498 54.401 54.840 0.097 0.000 0.818 155 L CB 1.925 44.027 42.059 0.071 0.000 1.284 155 L HN 0.617 nan 8.230 nan 0.000 0.424 156 S N 1.473 117.216 115.700 0.072 0.000 2.596 156 S HA 0.770 5.242 4.470 0.003 0.000 0.270 156 S C -0.748 173.873 174.600 0.034 0.000 1.155 156 S CA -0.589 57.641 58.200 0.050 0.000 0.827 156 S CB 0.967 64.197 63.200 0.049 0.000 1.130 156 S HN 0.433 nan 8.310 nan 0.000 0.467 157 L N 0.000 121.235 121.223 0.019 0.000 2.949 157 L HA 0.000 4.342 4.340 0.003 0.000 0.249 157 L CA 0.000 54.843 54.840 0.005 0.000 0.813 157 L CB 0.000 42.060 42.059 0.002 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502