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 2wth_1_B DATA FIRST_RESID 2 DATA SEQUENCE SMNRQEISDL CVKSLEGRMV GTEAQNIENG NAFYRYFFTN FPDLRVYFKG DATA SEQUENCE AEKYTADDVK KSERFDKQGQ RILLACHLLA NVYTNEEVFK GYVRETINRH DATA SEQUENCE RIYKMDPALW MAFFTVFTGY LESVGSLNDQ QKAAWMALGK EFNAESQTHL DATA SEQUENCE KNSNLPHV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 M N 2.390 121.977 119.600 -0.021 0.000 2.501 3 M HA 0.511 4.989 4.480 -0.004 0.000 0.293 3 M C -1.995 174.288 176.300 -0.028 0.000 1.192 3 M CA -0.499 54.780 55.300 -0.035 0.000 0.886 3 M CB 2.004 34.573 32.600 -0.052 0.000 1.710 3 M HN 0.789 nan 8.290 nan 0.000 0.457 4 N N 2.416 121.097 118.700 -0.032 0.000 2.469 4 N HA 0.489 5.227 4.740 -0.004 0.000 0.286 4 N C -0.261 175.250 175.510 0.002 0.000 1.275 4 N CA -0.762 52.281 53.050 -0.012 0.000 0.790 4 N CB 1.449 39.927 38.487 -0.015 0.000 1.446 4 N HN 0.701 nan 8.380 nan 0.000 0.501 5 R N -0.260 120.270 120.500 0.051 0.000 2.119 5 R HA -0.235 4.103 4.340 -0.004 0.000 0.246 5 R C 1.752 178.095 176.300 0.073 0.000 1.146 5 R CA 2.093 58.279 56.100 0.142 0.000 0.962 5 R CB -0.360 29.957 30.300 0.028 0.000 0.863 5 R HN 0.642 nan 8.270 nan 0.000 0.442 6 Q N 1.087 120.889 119.800 0.003 0.000 2.083 6 Q HA -0.128 4.210 4.340 -0.004 0.000 0.198 6 Q C 1.582 177.548 176.000 -0.058 0.000 0.969 6 Q CA 1.649 57.437 55.803 -0.025 0.000 0.838 6 Q CB 0.125 28.848 28.738 -0.026 0.000 0.900 6 Q HN 0.398 nan 8.270 nan 0.000 0.436 7 E N -0.114 120.048 120.200 -0.064 0.000 2.051 7 E HA -0.170 4.178 4.350 -0.004 0.000 0.192 7 E C 2.056 178.567 176.600 -0.149 0.000 0.991 7 E CA 1.396 57.742 56.400 -0.089 0.000 0.799 7 E CB -0.242 29.412 29.700 -0.077 0.000 0.748 7 E HN 0.392 nan 8.360 nan 0.000 0.449 8 I N 1.104 121.554 120.570 -0.200 0.000 2.099 8 I HA -0.335 3.833 4.170 -0.004 0.000 0.239 8 I C 2.755 178.628 176.117 -0.407 0.000 1.066 8 I CA 1.229 62.307 61.300 -0.369 0.000 1.324 8 I CB -0.501 37.148 38.000 -0.585 0.000 1.037 8 I HN 0.099 nan 8.210 nan 0.000 0.401 9 S N 0.984 116.501 115.700 -0.305 0.000 2.380 9 S HA -0.322 4.146 4.470 -0.004 0.000 0.229 9 S C 1.740 176.214 174.600 -0.210 0.000 1.050 9 S CA 2.527 60.591 58.200 -0.226 0.000 1.100 9 S CB -0.514 62.638 63.200 -0.080 0.000 0.984 9 S HN 0.411 nan 8.310 nan 0.000 0.434 10 D N 1.163 121.472 120.400 -0.152 0.000 2.104 10 D HA -0.066 4.572 4.640 -0.004 0.000 0.194 10 D C 2.029 178.247 176.300 -0.137 0.000 0.994 10 D CA 1.338 55.270 54.000 -0.114 0.000 0.830 10 D CB -0.631 40.119 40.800 -0.083 0.000 0.959 10 D HN 0.420 nan 8.370 nan 0.000 0.452 11 L N 0.151 121.267 121.223 -0.178 0.000 2.017 11 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 11 L C 2.584 179.301 176.870 -0.256 0.000 1.073 11 L CA 0.928 55.660 54.840 -0.180 0.000 0.745 11 L CB -0.371 41.579 42.059 -0.182 0.000 0.894 11 L HN 0.136 nan 8.230 nan 0.000 0.432 12 C N -1.281 117.729 119.300 -0.484 0.000 2.422 12 C HA -0.101 4.357 4.460 -0.004 0.000 0.279 12 C C 2.778 177.566 174.990 -0.337 0.000 1.305 12 C CA 0.331 58.861 59.018 -0.812 0.000 1.757 12 C CB -0.565 26.405 27.740 -1.284 0.000 1.962 12 C HN 0.351 nan 8.230 nan 0.000 0.499 13 V N 1.133 120.931 119.914 -0.193 0.000 2.407 13 V HA -0.166 3.952 4.120 -0.004 0.000 0.245 13 V C 2.499 178.609 176.094 0.027 0.000 1.041 13 V CA 2.068 64.347 62.300 -0.034 0.000 1.040 13 V CB -0.611 31.201 31.823 -0.019 0.000 0.671 13 V HN 0.580 nan 8.190 nan 0.000 0.455 14 K N 1.459 121.855 120.400 -0.008 0.000 2.032 14 K HA -0.220 4.098 4.320 -0.004 0.000 0.209 14 K C 2.221 178.847 176.600 0.044 0.000 1.048 14 K CA 2.119 58.415 56.287 0.014 0.000 0.927 14 K CB -0.425 32.071 32.500 -0.006 0.000 0.712 14 K HN 0.569 nan 8.250 nan 0.000 0.441 15 S N 0.301 116.038 115.700 0.061 0.000 2.493 15 S HA -0.120 4.348 4.470 -0.004 0.000 0.243 15 S C 1.646 176.316 174.600 0.117 0.000 0.991 15 S CA 1.057 59.320 58.200 0.105 0.000 0.957 15 S CB -0.303 63.029 63.200 0.220 0.000 0.756 15 S HN 0.382 nan 8.310 nan 0.000 0.521 16 L N 0.983 122.290 121.223 0.140 0.000 2.640 16 L HA 0.211 4.549 4.340 -0.004 0.000 0.230 16 L C 2.478 179.469 176.870 0.200 0.000 1.123 16 L CA 0.442 55.370 54.840 0.145 0.000 0.900 16 L CB -0.151 41.948 42.059 0.068 0.000 1.146 16 L HN 0.472 nan 8.230 nan 0.000 0.484 17 E N 0.263 120.546 120.200 0.139 0.000 2.204 17 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 17 E C 1.950 178.603 176.600 0.088 0.000 0.989 17 E CA 1.191 57.662 56.400 0.118 0.000 0.824 17 E CB -0.280 29.464 29.700 0.074 0.000 0.756 17 E HN 0.300 nan 8.360 nan 0.000 0.477 18 G N 0.537 109.372 108.800 0.058 0.000 2.920 18 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.208 18 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.208 18 G C 0.748 175.671 174.900 0.038 0.000 1.159 18 G CA -0.338 44.778 45.100 0.028 0.000 0.784 18 G HN -0.059 nan 8.290 nan 0.000 0.535 19 R N -0.072 120.485 120.500 0.095 0.000 2.681 19 R HA 0.328 4.665 4.340 -0.004 0.000 0.277 19 R C -0.808 175.669 176.300 0.295 0.000 1.563 19 R CA -0.649 55.542 56.100 0.152 0.000 1.673 19 R CB 0.631 30.998 30.300 0.111 0.000 1.258 19 R HN 0.199 nan 8.270 nan 0.000 0.650 20 M N 1.430 121.146 119.600 0.194 0.000 2.288 20 M HA 0.220 4.698 4.480 -0.004 0.000 0.334 20 M C 0.107 176.439 176.300 0.054 0.000 1.150 20 M CA -0.987 54.383 55.300 0.115 0.000 1.118 20 M CB 1.228 33.862 32.600 0.057 0.000 1.501 20 M HN 0.142 nan 8.290 nan 0.000 0.462 21 V N 2.044 121.899 119.914 -0.098 0.000 2.834 21 V HA 0.990 5.108 4.120 -0.004 0.000 0.301 21 V C 0.476 176.562 176.094 -0.014 0.000 1.066 21 V CA 0.038 62.313 62.300 -0.042 0.000 1.052 21 V CB 0.083 31.845 31.823 -0.103 0.000 1.021 21 V HN 1.089 nan 8.190 nan 0.000 0.480 22 G N 1.670 110.482 108.800 0.021 0.000 2.317 22 G HA2 0.426 4.384 3.960 -0.004 0.000 0.293 22 G HA3 0.426 4.384 3.960 -0.004 0.000 0.293 22 G C 0.102 175.025 174.900 0.037 0.000 1.287 22 G CA 0.324 45.438 45.100 0.023 0.000 0.850 22 G HN 1.372 nan 8.290 nan 0.000 0.515 23 T N -2.143 112.430 114.554 0.033 0.000 3.014 23 T HA 0.265 4.613 4.350 -0.004 0.000 0.250 23 T C 0.956 175.678 174.700 0.037 0.000 1.060 23 T CA 1.147 63.268 62.100 0.035 0.000 1.040 23 T CB -0.204 68.681 68.868 0.029 0.000 0.971 23 T HN 0.858 nan 8.240 nan 0.000 0.497 24 E N 1.212 121.434 120.200 0.035 0.000 2.435 24 E HA 0.387 4.735 4.350 -0.004 0.000 0.256 24 E C 1.441 178.067 176.600 0.042 0.000 1.245 24 E CA 0.032 56.453 56.400 0.035 0.000 0.989 24 E CB 0.581 30.300 29.700 0.031 0.000 0.983 24 E HN 0.159 nan 8.360 nan 0.000 0.480 25 A N 0.601 123.445 122.820 0.040 0.000 1.933 25 A HA -0.257 4.061 4.320 -0.004 0.000 0.218 25 A C 2.179 179.794 177.584 0.052 0.000 1.175 25 A CA 1.950 54.014 52.037 0.045 0.000 0.628 25 A CB -0.661 18.363 19.000 0.039 0.000 0.814 25 A HN 0.684 nan 8.150 nan 0.000 0.444 26 Q N 0.763 120.593 119.800 0.049 0.000 2.050 26 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 26 Q C 1.830 177.872 176.000 0.070 0.000 0.980 26 Q CA 2.201 58.037 55.803 0.055 0.000 0.840 26 Q CB -0.420 28.345 28.738 0.045 0.000 0.898 26 Q HN 0.688 nan 8.270 nan 0.000 0.424 27 N N 0.070 118.811 118.700 0.068 0.000 2.104 27 N HA -0.144 4.594 4.740 -0.004 0.000 0.190 27 N C 1.634 177.204 175.510 0.101 0.000 1.024 27 N CA 1.420 54.519 53.050 0.081 0.000 0.853 27 N CB -0.209 38.315 38.487 0.062 0.000 1.008 27 N HN 0.311 nan 8.380 nan 0.000 0.424 28 I N 1.690 122.315 120.570 0.091 0.000 2.394 28 I HA -0.211 3.957 4.170 -0.004 0.000 0.251 28 I C 2.326 178.516 176.117 0.121 0.000 1.136 28 I CA 1.123 62.485 61.300 0.102 0.000 1.425 28 I CB -0.668 37.382 38.000 0.084 0.000 1.079 28 I HN 0.259 nan 8.210 nan 0.000 0.425 29 E N 0.919 121.187 120.200 0.113 0.000 2.216 29 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 29 E C 1.629 178.326 176.600 0.162 0.000 0.988 29 E CA 1.038 57.512 56.400 0.122 0.000 0.834 29 E CB -0.347 29.411 29.700 0.097 0.000 0.772 29 E HN 0.283 nan 8.360 nan 0.000 0.479 30 N N 0.859 119.663 118.700 0.174 0.000 2.205 30 N HA -0.102 4.636 4.740 -0.004 0.000 0.186 30 N C 1.739 177.407 175.510 0.264 0.000 1.015 30 N CA 1.592 54.784 53.050 0.237 0.000 0.862 30 N CB -0.734 37.877 38.487 0.207 0.000 0.986 30 N HN 0.437 nan 8.380 nan 0.000 0.429 31 G N 0.494 109.429 108.800 0.225 0.000 2.411 31 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.213 31 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.213 31 G C 1.408 176.483 174.900 0.292 0.000 1.166 31 G CA 0.221 45.474 45.100 0.255 0.000 0.802 31 G HN 0.329 nan 8.290 nan 0.000 0.533 32 N N 1.302 120.140 118.700 0.230 0.000 2.084 32 N HA -0.128 4.610 4.740 -0.004 0.000 0.190 32 N C 2.499 178.069 175.510 0.100 0.000 1.030 32 N CA 1.399 54.559 53.050 0.184 0.000 0.849 32 N CB -0.162 38.404 38.487 0.133 0.000 1.012 32 N HN 0.206 nan 8.380 nan 0.000 0.423 33 A N 0.398 123.285 122.820 0.112 0.000 2.019 33 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 33 A C 1.952 179.498 177.584 -0.064 0.000 1.164 33 A CA 0.803 52.910 52.037 0.116 0.000 0.644 33 A CB -0.932 18.231 19.000 0.271 0.000 0.805 33 A HN 0.517 nan 8.150 nan 0.000 0.449 34 F N -0.468 119.119 119.950 -0.606 0.000 2.134 34 F HA -0.181 4.344 4.527 -0.003 0.000 0.299 34 F C 1.957 177.426 175.800 -0.552 0.000 1.097 34 F CA 1.576 58.853 58.000 -1.204 0.000 1.264 34 F CB -0.503 37.767 39.000 -1.217 0.000 1.001 34 F HN 0.302 nan 8.300 nan 0.000 0.479 35 Y N 0.554 120.529 120.300 -0.542 0.000 2.263 35 Y HA -0.064 4.484 4.550 -0.004 0.000 0.292 35 Y C 2.590 178.053 175.900 -0.729 0.000 1.130 35 Y CA 1.563 59.193 58.100 -0.783 0.000 1.179 35 Y CB -0.581 37.317 38.460 -0.937 0.000 0.998 35 Y HN -0.064 nan 8.280 nan 0.000 0.532 36 R N -1.124 119.193 120.500 -0.305 0.000 2.105 36 R HA -0.247 4.091 4.340 -0.004 0.000 0.239 36 R C 2.003 178.272 176.300 -0.052 0.000 1.135 36 R CA 1.945 57.945 56.100 -0.166 0.000 0.967 36 R CB -0.835 29.433 30.300 -0.054 0.000 0.861 36 R HN 0.434 nan 8.270 nan 0.000 0.442 37 Y N 0.770 120.979 120.300 -0.152 0.000 2.130 37 Y HA -0.231 4.317 4.550 -0.004 0.000 0.287 37 Y C 2.150 178.055 175.900 0.007 0.000 1.124 37 Y CA 1.126 59.195 58.100 -0.051 0.000 1.118 37 Y CB -0.558 37.911 38.460 0.015 0.000 0.994 37 Y HN -0.106 nan 8.280 nan 0.000 0.497 38 F N 0.558 120.237 119.950 -0.451 0.000 2.048 38 F HA -0.355 4.170 4.527 -0.004 0.000 0.296 38 F C 2.040 177.829 175.800 -0.018 0.000 1.109 38 F CA 1.829 59.588 58.000 -0.402 0.000 1.214 38 F CB -1.392 37.181 39.000 -0.711 0.000 0.963 38 F HN 0.155 nan 8.300 nan 0.000 0.491 39 F N 0.261 120.094 119.950 -0.194 0.000 2.325 39 F HA -0.093 4.432 4.527 -0.004 0.000 0.299 39 F C 2.557 178.257 175.800 -0.167 0.000 1.090 39 F CA 1.558 59.409 58.000 -0.248 0.000 1.392 39 F CB -1.701 37.131 39.000 -0.280 0.000 1.053 39 F HN -0.060 nan 8.300 nan 0.000 0.521 40 T N -0.804 113.760 114.554 0.017 0.000 3.023 40 T HA -0.070 4.277 4.350 -0.004 0.000 0.266 40 T C 1.309 175.919 174.700 -0.151 0.000 1.093 40 T CA 1.271 63.333 62.100 -0.063 0.000 1.129 40 T CB -0.173 68.660 68.868 -0.058 0.000 0.899 40 T HN 0.211 nan 8.240 nan 0.000 0.491 41 N N -0.403 118.160 118.700 -0.228 0.000 2.257 41 N HA 0.261 4.999 4.740 -0.004 0.000 0.200 41 N C -0.233 174.932 175.510 -0.574 0.000 1.163 41 N CA 0.000 52.802 53.050 -0.413 0.000 0.891 41 N CB 0.574 38.688 38.487 -0.622 0.000 1.067 41 N HN 0.254 nan 8.380 nan 0.000 0.497 42 F N 0.437 120.326 119.950 -0.101 0.000 2.688 42 F HA 0.391 4.916 4.527 -0.003 0.000 0.376 42 F C -1.700 174.046 175.800 -0.089 0.000 1.428 42 F CA -1.684 56.306 58.000 -0.016 0.000 1.156 42 F CB 1.314 40.411 39.000 0.162 0.000 1.141 42 F HN -0.117 nan 8.300 nan 0.000 0.521 43 P HA -0.238 nan 4.420 nan 0.000 0.216 43 P C 1.051 178.267 177.300 -0.140 0.000 1.150 43 P CA 1.746 64.763 63.100 -0.138 0.000 0.843 43 P CB 0.064 31.693 31.700 -0.118 0.000 0.787 44 D N -0.310 120.055 120.400 -0.058 0.000 2.384 44 D HA -0.138 4.500 4.640 -0.004 0.000 0.222 44 D C 1.683 177.964 176.300 -0.031 0.000 0.976 44 D CA 0.719 54.693 54.000 -0.044 0.000 0.915 44 D CB -1.211 39.588 40.800 -0.002 0.000 0.896 44 D HN 0.276 nan 8.370 nan 0.000 0.523 45 L N -1.102 120.116 121.223 -0.008 0.000 2.585 45 L HA 0.278 4.616 4.340 -0.004 0.000 0.226 45 L C 2.178 179.031 176.870 -0.029 0.000 1.113 45 L CA -0.270 54.622 54.840 0.086 0.000 0.876 45 L CB 0.029 42.211 42.059 0.205 0.000 1.072 45 L HN -0.152 nan 8.230 nan 0.000 0.468 46 R N -0.170 120.152 120.500 -0.296 0.000 2.193 46 R HA -0.124 4.214 4.340 -0.004 0.000 0.229 46 R C 2.241 178.450 176.300 -0.152 0.000 1.110 46 R CA 0.732 56.562 56.100 -0.452 0.000 0.988 46 R CB -0.335 29.565 30.300 -0.667 0.000 0.871 46 R HN 0.149 nan 8.270 nan 0.000 0.458 47 V N -0.056 119.749 119.914 -0.182 0.000 2.469 47 V HA -0.281 3.837 4.120 -0.004 0.000 0.251 47 V C 1.156 177.103 176.094 -0.245 0.000 1.064 47 V CA 1.735 63.891 62.300 -0.241 0.000 1.066 47 V CB -0.273 31.338 31.823 -0.353 0.000 0.667 47 V HN 0.336 nan 8.190 nan 0.000 0.461 48 Y N -0.661 119.585 120.300 -0.090 0.000 2.314 48 Y HA 0.096 4.644 4.550 -0.003 0.000 0.293 48 Y C 1.087 176.793 175.900 -0.324 0.000 1.129 48 Y CA 0.528 58.486 58.100 -0.238 0.000 1.201 48 Y CB -0.349 37.861 38.460 -0.417 0.000 0.999 48 Y HN 0.278 nan 8.280 nan 0.000 0.541 49 F N 1.556 121.549 119.950 0.072 0.000 2.462 49 F HA 0.261 4.786 4.527 -0.003 0.000 0.354 49 F C 0.448 176.249 175.800 0.001 0.000 1.192 49 F CA -1.058 56.984 58.000 0.069 0.000 1.173 49 F CB 0.019 39.139 39.000 0.200 0.000 1.402 49 F HN -0.389 nan 8.300 nan 0.000 0.595 50 K N 1.577 122.035 120.400 0.097 0.000 2.472 50 K HA 0.304 4.622 4.320 -0.004 0.000 0.280 50 K C 1.107 177.723 176.600 0.028 0.000 1.028 50 K CA 0.901 57.216 56.287 0.048 0.000 1.045 50 K CB 0.143 32.666 32.500 0.038 0.000 0.902 50 K HN 0.762 nan 8.250 nan 0.000 0.478 51 G N 1.946 110.764 108.800 0.030 0.000 2.347 51 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.247 51 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.247 51 G C 0.734 175.660 174.900 0.043 0.000 1.037 51 G CA 0.382 45.509 45.100 0.045 0.000 0.622 51 G HN 0.736 nan 8.290 nan 0.000 0.521 52 A N 0.099 122.877 122.820 -0.070 0.000 2.460 52 A HA 0.629 4.947 4.320 -0.004 0.000 0.258 52 A C 1.421 179.022 177.584 0.028 0.000 1.300 52 A CA 1.249 53.140 52.037 -0.243 0.000 0.913 52 A CB -0.080 18.764 19.000 -0.261 0.000 1.031 52 A HN 0.435 nan 8.150 nan 0.000 0.512 53 E N 0.377 120.594 120.200 0.029 0.000 2.331 53 E HA -0.102 4.246 4.350 -0.004 0.000 0.199 53 E C 1.145 177.714 176.600 -0.051 0.000 1.008 53 E CA 0.954 57.320 56.400 -0.055 0.000 0.843 53 E CB 0.129 29.805 29.700 -0.039 0.000 0.761 53 E HN 0.260 nan 8.360 nan 0.000 0.507 54 K N -0.512 119.943 120.400 0.092 0.000 2.469 54 K HA 0.118 4.436 4.320 -0.004 0.000 0.204 54 K C -0.681 176.016 176.600 0.160 0.000 1.047 54 K CA -0.286 56.048 56.287 0.078 0.000 1.072 54 K CB 0.483 33.019 32.500 0.060 0.000 0.863 54 K HN 0.081 nan 8.250 nan 0.000 0.530 55 Y N 2.146 122.466 120.300 0.034 0.000 2.578 55 Y HA -0.063 4.485 4.550 -0.003 0.000 0.339 55 Y C 1.695 177.655 175.900 0.100 0.000 1.231 55 Y CA 0.285 58.452 58.100 0.111 0.000 1.461 55 Y CB 0.429 39.035 38.460 0.243 0.000 1.323 55 Y HN 0.041 nan 8.280 nan 0.000 0.590 56 T N -1.433 113.177 114.554 0.093 0.000 2.889 56 T HA 0.655 5.003 4.350 -0.004 0.000 0.278 56 T C 1.175 175.882 174.700 0.012 0.000 0.995 56 T CA -0.353 61.773 62.100 0.044 0.000 0.966 56 T CB 1.172 70.029 68.868 -0.018 0.000 1.237 56 T HN 0.602 nan 8.240 nan 0.000 0.591 57 A N 0.484 123.297 122.820 -0.012 0.000 1.883 57 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 57 A C 2.017 179.580 177.584 -0.036 0.000 1.186 57 A CA 1.940 53.956 52.037 -0.037 0.000 0.624 57 A CB -1.268 17.721 19.000 -0.020 0.000 0.822 57 A HN 0.883 nan 8.150 nan 0.000 0.444 58 D N 0.012 120.394 120.400 -0.031 0.000 2.117 58 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 58 D C 1.400 177.673 176.300 -0.044 0.000 0.982 58 D CA 1.317 55.299 54.000 -0.031 0.000 0.828 58 D CB -0.372 40.408 40.800 -0.034 0.000 0.967 58 D HN 0.383 nan 8.370 nan 0.000 0.464 59 D N 0.079 120.426 120.400 -0.088 0.000 2.092 59 D HA -0.113 4.525 4.640 -0.004 0.000 0.193 59 D C 2.315 178.642 176.300 0.045 0.000 0.994 59 D CA 0.541 54.439 54.000 -0.170 0.000 0.828 59 D CB -0.429 40.084 40.800 -0.478 0.000 0.963 59 D HN 0.065 nan 8.370 nan 0.000 0.450 60 V N 0.858 120.805 119.914 0.054 0.000 2.295 60 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 60 V C 2.443 178.566 176.094 0.047 0.000 1.049 60 V CA 1.767 64.047 62.300 -0.032 0.000 1.024 60 V CB -0.450 31.090 31.823 -0.473 0.000 0.648 60 V HN 0.175 nan 8.190 nan 0.000 0.447 61 K N 0.454 120.861 120.400 0.011 0.000 2.009 61 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 61 K C 2.121 178.759 176.600 0.063 0.000 1.049 61 K CA 1.769 58.077 56.287 0.035 0.000 0.929 61 K CB -0.196 32.315 32.500 0.018 0.000 0.714 61 K HN 0.319 nan 8.250 nan 0.000 0.440 62 K N 0.697 121.131 120.400 0.055 0.000 2.504 62 K HA -0.007 4.311 4.320 -0.004 0.000 0.195 62 K C 0.518 177.174 176.600 0.094 0.000 1.036 62 K CA 0.152 56.473 56.287 0.057 0.000 0.984 62 K CB 0.162 32.678 32.500 0.028 0.000 0.788 62 K HN 0.069 nan 8.250 nan 0.000 0.488 63 S N 1.208 117.004 115.700 0.161 0.000 2.528 63 S HA 0.008 4.476 4.470 -0.004 0.000 0.277 63 S C 0.798 175.485 174.600 0.146 0.000 1.297 63 S CA -0.381 57.948 58.200 0.215 0.000 1.052 63 S CB 1.202 64.676 63.200 0.458 0.000 0.917 63 S HN 0.226 nan 8.310 nan 0.000 0.492 64 E N 3.536 123.785 120.200 0.082 0.000 2.478 64 E HA 0.016 4.364 4.350 -0.004 0.000 0.194 64 E C 1.963 178.560 176.600 -0.006 0.000 1.045 64 E CA -0.043 56.385 56.400 0.046 0.000 0.868 64 E CB 0.116 29.836 29.700 0.033 0.000 0.885 64 E HN 0.736 nan 8.360 nan 0.000 0.505 65 R N -0.159 120.296 120.500 -0.075 0.000 2.062 65 R HA -0.087 4.251 4.340 -0.004 0.000 0.229 65 R C 1.415 177.502 176.300 -0.356 0.000 1.128 65 R CA 1.148 57.091 56.100 -0.261 0.000 0.960 65 R CB -0.144 29.891 30.300 -0.442 0.000 0.855 65 R HN 0.134 nan 8.270 nan 0.000 0.432 66 F N 1.339 121.215 119.950 -0.124 0.000 2.661 66 F HA 0.001 4.526 4.527 -0.004 0.000 0.298 66 F C 1.796 177.555 175.800 -0.068 0.000 1.137 66 F CA 0.460 58.322 58.000 -0.230 0.000 1.454 66 F CB -0.047 38.734 39.000 -0.365 0.000 1.103 66 F HN 0.034 nan 8.300 nan 0.000 0.577 67 D N 0.666 121.140 120.400 0.123 0.000 2.097 67 D HA -0.137 4.501 4.640 -0.004 0.000 0.195 67 D C 2.154 178.511 176.300 0.096 0.000 0.989 67 D CA 1.135 55.203 54.000 0.113 0.000 0.827 67 D CB -0.241 40.611 40.800 0.086 0.000 0.966 67 D HN 0.199 nan 8.370 nan 0.000 0.456 68 K N 0.239 120.668 120.400 0.047 0.000 1.991 68 K HA -0.184 4.134 4.320 -0.004 0.000 0.212 68 K C 2.164 178.811 176.600 0.078 0.000 1.049 68 K CA 1.091 57.405 56.287 0.045 0.000 0.932 68 K CB -0.213 32.288 32.500 0.001 0.000 0.717 68 K HN -0.010 nan 8.250 nan 0.000 0.441 69 Q N 0.493 120.314 119.800 0.036 0.000 2.170 69 Q HA -0.085 4.253 4.340 -0.004 0.000 0.203 69 Q C 1.852 178.035 176.000 0.305 0.000 0.976 69 Q CA 1.856 57.714 55.803 0.090 0.000 0.858 69 Q CB -0.624 28.052 28.738 -0.103 0.000 0.907 69 Q HN 0.395 nan 8.270 nan 0.000 0.433 70 G N -0.144 108.860 108.800 0.341 0.000 2.414 70 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.215 70 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.215 70 G C 1.294 176.404 174.900 0.350 0.000 1.188 70 G CA 0.550 45.965 45.100 0.526 0.000 0.783 70 G HN 0.287 nan 8.290 nan 0.000 0.537 71 Q N 0.296 120.243 119.800 0.245 0.000 2.197 71 Q HA -0.100 4.238 4.340 -0.004 0.000 0.207 71 Q C 2.704 178.825 176.000 0.202 0.000 0.984 71 Q CA 1.149 57.070 55.803 0.196 0.000 0.869 71 Q CB -0.232 28.592 28.738 0.143 0.000 0.906 71 Q HN 0.499 nan 8.270 nan 0.000 0.426 72 R N -0.312 120.318 120.500 0.216 0.000 2.062 72 R HA -0.084 4.254 4.340 -0.004 0.000 0.229 72 R C 2.296 178.734 176.300 0.231 0.000 1.128 72 R CA 1.004 57.229 56.100 0.209 0.000 0.960 72 R CB -0.373 30.043 30.300 0.194 0.000 0.855 72 R HN 0.147 nan 8.270 nan 0.000 0.432 73 I N 0.712 121.447 120.570 0.274 0.000 2.226 73 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 73 I C 1.856 178.051 176.117 0.130 0.000 1.100 73 I CA 1.178 62.601 61.300 0.206 0.000 1.374 73 I CB -0.228 37.931 38.000 0.266 0.000 1.057 73 I HN 0.083 nan 8.210 nan 0.000 0.413 74 L N -0.041 121.291 121.223 0.182 0.000 2.017 74 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 74 L C 2.305 179.401 176.870 0.377 0.000 1.073 74 L CA 1.927 56.921 54.840 0.257 0.000 0.745 74 L CB -1.237 40.998 42.059 0.293 0.000 0.894 74 L HN 0.396 nan 8.230 nan 0.000 0.432 75 L N 0.138 121.545 121.223 0.307 0.000 1.990 75 L HA -0.179 4.159 4.340 -0.004 0.000 0.213 75 L C 2.525 179.554 176.870 0.266 0.000 1.072 75 L CA 2.390 57.390 54.840 0.267 0.000 0.755 75 L CB -1.452 40.711 42.059 0.173 0.000 0.889 75 L HN 0.283 nan 8.230 nan 0.000 0.432 76 A N -1.061 121.907 122.820 0.248 0.000 1.892 76 A HA -0.295 4.023 4.320 -0.004 0.000 0.218 76 A C 2.388 180.130 177.584 0.264 0.000 1.188 76 A CA 2.235 54.453 52.037 0.300 0.000 0.631 76 A CB -1.611 17.554 19.000 0.275 0.000 0.822 76 A HN 0.695 nan 8.150 nan 0.000 0.447 77 C N -1.724 117.659 119.300 0.139 0.000 2.435 77 C HA -0.029 4.429 4.460 -0.004 0.000 0.279 77 C C 2.529 177.654 174.990 0.226 0.000 1.321 77 C CA 0.688 59.746 59.018 0.067 0.000 1.752 77 C CB -1.594 25.867 27.740 -0.466 0.000 1.959 77 C HN 0.634 nan 8.230 nan 0.000 0.500 78 H N 0.708 119.910 119.070 0.219 0.000 2.293 78 H HA -0.068 4.485 4.556 -0.004 0.000 0.300 78 H C 2.225 177.634 175.328 0.135 0.000 1.082 78 H CA 1.547 57.715 56.048 0.199 0.000 1.308 78 H CB -0.449 29.404 29.762 0.151 0.000 1.375 78 H HN 0.441 nan 8.280 nan 0.000 0.495 79 L N 0.462 121.804 121.223 0.199 0.000 2.079 79 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 79 L C 2.750 179.664 176.870 0.072 0.000 1.081 79 L CA 0.676 55.528 54.840 0.020 0.000 0.752 79 L CB -0.460 41.455 42.059 -0.240 0.000 0.896 79 L HN 0.163 nan 8.230 nan 0.000 0.433 80 L N -0.467 120.891 121.223 0.225 0.000 2.017 80 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 80 L C 2.868 179.946 176.870 0.347 0.000 1.073 80 L CA 1.321 56.426 54.840 0.442 0.000 0.745 80 L CB -0.656 41.768 42.059 0.609 0.000 0.894 80 L HN 0.263 nan 8.230 nan 0.000 0.432 81 A N -0.337 122.595 122.820 0.185 0.000 1.930 81 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 81 A C 2.052 179.636 177.584 -0.001 0.000 1.175 81 A CA 1.561 53.567 52.037 -0.052 0.000 0.627 81 A CB -0.481 18.428 19.000 -0.151 0.000 0.815 81 A HN 0.431 nan 8.150 nan 0.000 0.443 82 N N 0.013 118.753 118.700 0.068 0.000 2.331 82 N HA -0.096 4.642 4.740 -0.004 0.000 0.180 82 N C 1.573 177.111 175.510 0.047 0.000 1.019 82 N CA 1.801 54.882 53.050 0.051 0.000 0.881 82 N CB 0.110 38.637 38.487 0.067 0.000 0.972 82 N HN 0.510 nan 8.380 nan 0.000 0.435 83 V N -2.123 117.839 119.914 0.079 0.000 3.621 83 V HA 0.115 4.233 4.120 -0.004 0.000 0.285 83 V C 1.768 177.898 176.094 0.060 0.000 1.346 83 V CA -0.078 62.262 62.300 0.067 0.000 1.104 83 V CB -0.957 30.903 31.823 0.062 0.000 0.913 83 V HN 0.035 nan 8.190 nan 0.000 0.432 84 Y N 3.436 123.673 120.300 -0.105 0.000 2.193 84 Y HA -0.298 4.250 4.550 -0.002 0.000 0.285 84 Y C 2.765 178.502 175.900 -0.272 0.000 1.166 84 Y CA 2.809 60.696 58.100 -0.355 0.000 1.181 84 Y CB -0.449 37.748 38.460 -0.437 0.000 0.976 84 Y HN 0.551 nan 8.280 nan 0.000 0.520 85 T N -1.597 112.924 114.554 -0.055 0.000 2.759 85 T HA -0.229 4.119 4.350 -0.004 0.000 0.269 85 T C 1.062 175.687 174.700 -0.126 0.000 1.042 85 T CA 1.145 63.199 62.100 -0.078 0.000 1.140 85 T CB -0.582 68.268 68.868 -0.030 0.000 0.864 85 T HN 0.188 nan 8.240 nan 0.000 0.455 86 N N 1.810 120.451 118.700 -0.098 0.000 2.415 86 N HA 0.135 4.873 4.740 -0.004 0.000 0.246 86 N C 0.727 176.182 175.510 -0.091 0.000 1.078 86 N CA -0.078 52.927 53.050 -0.075 0.000 0.942 86 N CB 1.221 39.690 38.487 -0.029 0.000 1.140 86 N HN 0.543 nan 8.380 nan 0.000 0.501 87 E N 2.472 122.599 120.200 -0.123 0.000 2.072 87 E HA -0.121 4.227 4.350 -0.004 0.000 0.190 87 E C 0.515 177.114 176.600 -0.002 0.000 0.982 87 E CA 0.875 57.204 56.400 -0.118 0.000 0.803 87 E CB 0.368 29.981 29.700 -0.145 0.000 0.755 87 E HN 0.522 nan 8.360 nan 0.000 0.453 88 E N 0.168 120.355 120.200 -0.022 0.000 2.106 88 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 88 E C 2.203 178.796 176.600 -0.011 0.000 0.984 88 E CA 0.671 57.058 56.400 -0.022 0.000 0.806 88 E CB -0.037 29.644 29.700 -0.031 0.000 0.750 88 E HN 0.183 nan 8.360 nan 0.000 0.458 89 V N 1.058 120.979 119.914 0.012 0.000 2.548 89 V HA -0.193 3.925 4.120 -0.004 0.000 0.249 89 V C 2.068 178.204 176.094 0.071 0.000 1.055 89 V CA 1.313 63.629 62.300 0.026 0.000 1.065 89 V CB -0.539 31.297 31.823 0.020 0.000 0.681 89 V HN 0.136 nan 8.190 nan 0.000 0.462 90 F N 1.213 121.119 119.950 -0.074 0.000 2.113 90 F HA -0.119 4.406 4.527 -0.004 0.000 0.297 90 F C 2.391 178.137 175.800 -0.090 0.000 1.103 90 F CA 1.737 59.699 58.000 -0.063 0.000 1.248 90 F CB -0.248 38.660 39.000 -0.153 0.000 0.999 90 F HN -0.048 nan 8.300 nan 0.000 0.475 91 K N 0.057 120.390 120.400 -0.111 0.000 2.097 91 K HA -0.119 4.199 4.320 -0.004 0.000 0.206 91 K C 2.338 178.758 176.600 -0.301 0.000 1.049 91 K CA 1.186 57.320 56.287 -0.256 0.000 0.933 91 K CB -0.991 31.434 32.500 -0.125 0.000 0.717 91 K HN 0.475 nan 8.250 nan 0.000 0.442 92 G N 0.441 109.132 108.800 -0.181 0.000 2.459 92 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.217 92 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.217 92 G C 1.409 176.200 174.900 -0.182 0.000 1.183 92 G CA 0.707 45.709 45.100 -0.164 0.000 0.776 92 G HN 0.300 nan 8.290 nan 0.000 0.552 93 Y N 0.800 120.941 120.300 -0.264 0.000 2.421 93 Y HA 0.002 4.550 4.550 -0.004 0.000 0.292 93 Y C 2.746 178.410 175.900 -0.394 0.000 1.136 93 Y CA 0.837 58.788 58.100 -0.249 0.000 1.255 93 Y CB 0.042 38.409 38.460 -0.155 0.000 0.991 93 Y HN 0.050 nan 8.280 nan 0.000 0.552 94 V N 0.151 119.695 119.914 -0.615 0.000 2.283 94 V HA -0.262 3.856 4.120 -0.004 0.000 0.243 94 V C 2.315 177.962 176.094 -0.745 0.000 1.039 94 V CA 2.069 63.797 62.300 -0.953 0.000 1.016 94 V CB -0.431 30.658 31.823 -1.223 0.000 0.650 94 V HN 0.289 nan 8.190 nan 0.000 0.449 95 R N -0.008 120.111 120.500 -0.635 0.000 2.091 95 R HA -0.246 4.092 4.340 -0.004 0.000 0.238 95 R C 2.303 178.311 176.300 -0.487 0.000 1.136 95 R CA 1.887 57.555 56.100 -0.719 0.000 0.959 95 R CB -0.316 29.459 30.300 -0.875 0.000 0.856 95 R HN 0.531 nan 8.270 nan 0.000 0.437 96 E N 0.174 120.129 120.200 -0.408 0.000 2.106 96 E HA -0.119 4.229 4.350 -0.004 0.000 0.192 96 E C 1.642 178.074 176.600 -0.280 0.000 0.984 96 E CA 1.720 57.944 56.400 -0.294 0.000 0.806 96 E CB -0.054 29.477 29.700 -0.281 0.000 0.750 96 E HN 0.121 nan 8.360 nan 0.000 0.458 97 T N 0.994 115.295 114.554 -0.422 0.000 2.777 97 T HA -0.084 4.264 4.350 -0.004 0.000 0.266 97 T C 1.605 176.237 174.700 -0.114 0.000 1.040 97 T CA 1.127 63.064 62.100 -0.272 0.000 1.141 97 T CB -0.113 68.549 68.868 -0.344 0.000 0.868 97 T HN 0.120 nan 8.240 nan 0.000 0.444 98 I N 2.226 122.608 120.570 -0.312 0.000 2.179 98 I HA -0.122 4.046 4.170 -0.004 0.000 0.242 98 I C 2.189 178.331 176.117 0.042 0.000 1.088 98 I CA 1.169 62.322 61.300 -0.244 0.000 1.357 98 I CB -1.433 36.419 38.000 -0.247 0.000 1.051 98 I HN 0.213 nan 8.210 nan 0.000 0.409 99 N N 1.489 120.209 118.700 0.034 0.000 2.018 99 N HA -0.205 4.533 4.740 -0.004 0.000 0.196 99 N C 1.779 177.333 175.510 0.072 0.000 1.043 99 N CA 1.348 54.435 53.050 0.061 0.000 0.856 99 N CB -0.490 38.011 38.487 0.022 0.000 1.042 99 N HN 0.387 nan 8.380 nan 0.000 0.423 100 R N -0.254 120.295 120.500 0.081 0.000 2.357 100 R HA -0.039 4.298 4.340 -0.004 0.000 0.202 100 R C 0.408 176.779 176.300 0.118 0.000 1.047 100 R CA 0.650 56.795 56.100 0.075 0.000 1.034 100 R CB -0.237 30.095 30.300 0.054 0.000 0.875 100 R HN 0.494 nan 8.270 nan 0.000 0.473 101 H N -1.016 118.184 119.070 0.218 0.000 2.592 101 H HA 0.207 4.761 4.556 -0.004 0.000 0.279 101 H C 1.560 177.062 175.328 0.289 0.000 1.089 101 H CA -0.208 56.103 56.048 0.440 0.000 1.150 101 H CB 0.385 30.505 29.762 0.597 0.000 1.575 101 H HN -0.008 nan 8.280 nan 0.000 0.547 102 R N 1.044 121.646 120.500 0.171 0.000 2.081 102 R HA -0.101 4.237 4.340 -0.004 0.000 0.235 102 R C 1.914 178.201 176.300 -0.023 0.000 1.131 102 R CA 1.693 57.843 56.100 0.084 0.000 0.960 102 R CB -0.197 30.118 30.300 0.026 0.000 0.856 102 R HN 0.512 nan 8.270 nan 0.000 0.436 103 I N -1.759 118.671 120.570 -0.233 0.000 2.361 103 I HA -0.232 3.936 4.170 -0.004 0.000 0.251 103 I C 0.949 176.884 176.117 -0.303 0.000 1.133 103 I CA 1.421 62.510 61.300 -0.352 0.000 1.413 103 I CB -0.461 37.221 38.000 -0.528 0.000 1.073 103 I HN 0.068 nan 8.210 nan 0.000 0.424 104 Y N 2.741 123.070 120.300 0.048 0.000 2.546 104 Y HA 0.129 4.677 4.550 -0.004 0.000 0.287 104 Y C 0.814 176.798 175.900 0.140 0.000 1.158 104 Y CA -0.458 57.690 58.100 0.080 0.000 1.307 104 Y CB -0.819 37.665 38.460 0.040 0.000 1.036 104 Y HN 0.258 nan 8.280 nan 0.000 0.532 105 K N 0.034 120.561 120.400 0.212 0.000 4.753 105 K HA -0.273 4.045 4.320 -0.004 0.000 0.281 105 K C -0.615 176.132 176.600 0.245 0.000 0.743 105 K CA 0.643 57.047 56.287 0.193 0.000 0.788 105 K CB -1.850 30.723 32.500 0.123 0.000 1.953 105 K HN 0.394 nan 8.250 nan 0.000 0.400 106 M N 1.550 121.276 119.600 0.210 0.000 2.227 106 M HA 0.070 4.548 4.480 -0.004 0.000 0.316 106 M C 0.518 176.874 176.300 0.092 0.000 1.144 106 M CA -0.550 54.806 55.300 0.094 0.000 1.121 106 M CB 0.529 32.941 32.600 -0.313 0.000 1.440 106 M HN 0.323 nan 8.290 nan 0.000 0.473 107 D N 3.175 123.629 120.400 0.090 0.000 2.389 107 D HA 0.042 4.680 4.640 -0.004 0.000 0.263 107 D C -1.616 174.678 176.300 -0.010 0.000 1.255 107 D CA -1.663 52.375 54.000 0.064 0.000 0.914 107 D CB 0.721 41.573 40.800 0.086 0.000 1.116 107 D HN 0.220 nan 8.370 nan 0.000 0.502 108 P HA -0.135 nan 4.420 nan 0.000 0.226 108 P C 0.804 178.232 177.300 0.212 0.000 1.146 108 P CA 0.736 63.973 63.100 0.228 0.000 0.773 108 P CB 0.109 31.969 31.700 0.267 0.000 0.772 109 A N -0.328 122.554 122.820 0.104 0.000 2.119 109 A HA -0.001 4.317 4.320 -0.004 0.000 0.216 109 A C 2.125 179.740 177.584 0.050 0.000 1.152 109 A CA 0.544 52.647 52.037 0.110 0.000 0.708 109 A CB -1.241 17.814 19.000 0.093 0.000 0.805 109 A HN 0.166 nan 8.150 nan 0.000 0.460 110 L N -2.457 118.693 121.223 -0.121 0.000 2.552 110 L HA -0.100 4.238 4.340 -0.004 0.000 0.227 110 L C 2.016 178.721 176.870 -0.275 0.000 1.146 110 L CA 0.253 54.954 54.840 -0.231 0.000 0.858 110 L CB -0.425 41.404 42.059 -0.383 0.000 0.969 110 L HN 0.616 nan 8.230 nan 0.000 0.451 111 W N -0.647 120.678 121.300 0.042 0.000 2.436 111 W HA -0.171 4.488 4.660 -0.002 0.000 0.284 111 W C 2.506 179.114 176.519 0.149 0.000 1.225 111 W CA 0.088 57.457 57.345 0.040 0.000 1.271 111 W CB -0.118 29.441 29.460 0.165 0.000 1.114 111 W HN 0.128 nan 8.180 nan 0.000 0.559 112 M N 0.872 120.707 119.600 0.392 0.000 2.193 112 M HA 0.103 4.581 4.480 -0.004 0.000 0.265 112 M C 2.147 178.623 176.300 0.293 0.000 1.071 112 M CA 2.029 57.559 55.300 0.383 0.000 1.140 112 M CB -0.938 31.831 32.600 0.281 0.000 1.369 112 M HN -0.068 nan 8.290 nan 0.000 0.423 113 A N -0.593 122.314 122.820 0.146 0.000 1.972 113 A HA -0.162 4.156 4.320 -0.004 0.000 0.219 113 A C 2.124 179.669 177.584 -0.065 0.000 1.169 113 A CA 1.503 53.573 52.037 0.056 0.000 0.635 113 A CB -1.406 17.611 19.000 0.028 0.000 0.810 113 A HN 0.648 nan 8.150 nan 0.000 0.446 114 F N -0.001 119.765 119.950 -0.306 0.000 2.161 114 F HA -0.201 4.324 4.527 -0.003 0.000 0.300 114 F C 1.650 177.131 175.800 -0.532 0.000 1.089 114 F CA 1.759 59.430 58.000 -0.547 0.000 1.282 114 F CB -0.328 38.194 39.000 -0.796 0.000 1.010 114 F HN 0.217 nan 8.300 nan 0.000 0.485 115 F N -0.034 119.809 119.950 -0.179 0.000 2.259 115 F HA -0.083 4.441 4.527 -0.004 0.000 0.298 115 F C 2.522 178.198 175.800 -0.207 0.000 1.088 115 F CA 1.426 59.289 58.000 -0.228 0.000 1.358 115 F CB -1.489 37.522 39.000 0.018 0.000 1.040 115 F HN -0.160 nan 8.300 nan 0.000 0.505 116 T N 0.021 114.581 114.554 0.010 0.000 2.720 116 T HA -0.150 4.198 4.350 -0.004 0.000 0.268 116 T C 2.213 176.858 174.700 -0.092 0.000 1.037 116 T CA 1.571 63.675 62.100 0.007 0.000 1.144 116 T CB -0.447 68.463 68.868 0.070 0.000 0.864 116 T HN 0.052 nan 8.240 nan 0.000 0.444 117 V N 0.495 120.193 119.914 -0.361 0.000 2.358 117 V HA -0.067 4.051 4.120 -0.004 0.000 0.246 117 V C 1.947 177.896 176.094 -0.241 0.000 1.047 117 V CA 1.376 63.403 62.300 -0.456 0.000 1.035 117 V CB -0.725 30.514 31.823 -0.973 0.000 0.658 117 V HN 0.377 nan 8.190 nan 0.000 0.452 118 F N 2.122 121.671 119.950 -0.669 0.000 2.113 118 F HA -0.203 4.322 4.527 -0.003 0.000 0.297 118 F C 2.794 178.311 175.800 -0.471 0.000 1.103 118 F CA 2.118 59.715 58.000 -0.672 0.000 1.248 118 F CB -0.631 37.732 39.000 -1.062 0.000 0.999 118 F HN 0.303 nan 8.300 nan 0.000 0.475 119 T N -2.317 112.038 114.554 -0.332 0.000 2.788 119 T HA -0.080 4.268 4.350 -0.004 0.000 0.268 119 T C 2.326 176.875 174.700 -0.253 0.000 1.044 119 T CA 1.121 63.042 62.100 -0.297 0.000 1.139 119 T CB -1.522 67.285 68.868 -0.103 0.000 0.867 119 T HN 0.303 nan 8.240 nan 0.000 0.454 120 G N 0.179 108.890 108.800 -0.149 0.000 2.440 120 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.218 120 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.218 120 G C 1.374 175.942 174.900 -0.553 0.000 1.154 120 G CA 0.969 46.023 45.100 -0.078 0.000 0.767 120 G HN 0.586 nan 8.290 nan 0.000 0.552 121 Y N 1.298 121.056 120.300 -0.904 0.000 2.163 121 Y HA 0.015 4.563 4.550 -0.004 0.000 0.288 121 Y C 2.571 178.056 175.900 -0.692 0.000 1.136 121 Y CA 1.110 58.547 58.100 -1.105 0.000 1.147 121 Y CB -0.453 37.641 38.460 -0.610 0.000 0.987 121 Y HN 0.115 nan 8.280 nan 0.000 0.509 122 L N 0.112 120.856 121.223 -0.799 0.000 2.042 122 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 122 L C 2.335 178.914 176.870 -0.486 0.000 1.076 122 L CA 2.019 56.437 54.840 -0.704 0.000 0.749 122 L CB -0.600 41.145 42.059 -0.523 0.000 0.893 122 L HN 0.309 nan 8.230 nan 0.000 0.432 123 E N -0.557 119.420 120.200 -0.373 0.000 2.152 123 E HA -0.126 4.222 4.350 -0.004 0.000 0.192 123 E C 2.292 178.751 176.600 -0.235 0.000 0.983 123 E CA 1.137 57.395 56.400 -0.237 0.000 0.818 123 E CB 0.017 29.629 29.700 -0.147 0.000 0.758 123 E HN 0.388 nan 8.360 nan 0.000 0.467 124 S N 0.763 116.268 115.700 -0.326 0.000 2.383 124 S HA -0.128 4.340 4.470 -0.004 0.000 0.227 124 S C 2.364 176.821 174.600 -0.238 0.000 1.026 124 S CA 1.205 59.264 58.200 -0.235 0.000 0.981 124 S CB -0.130 62.922 63.200 -0.246 0.000 0.818 124 S HN 0.331 nan 8.310 nan 0.000 0.472 125 V N -0.538 119.137 119.914 -0.398 0.000 2.346 125 V HA 0.441 4.559 4.120 -0.004 0.000 0.244 125 V C 1.029 176.990 176.094 -0.222 0.000 1.037 125 V CA 1.551 63.645 62.300 -0.343 0.000 1.029 125 V CB -0.800 30.687 31.823 -0.560 0.000 0.663 125 V HN 0.456 nan 8.190 nan 0.000 0.454 126 G N -0.606 108.058 108.800 -0.228 0.000 2.696 126 G HA2 0.383 4.341 3.960 -0.004 0.000 0.151 126 G HA3 0.383 4.341 3.960 -0.004 0.000 0.151 126 G C -1.062 173.764 174.900 -0.123 0.000 1.197 126 G CA 0.090 45.104 45.100 -0.145 0.000 1.053 126 G HN 0.356 nan 8.290 nan 0.000 0.546 127 S N 0.113 115.760 115.700 -0.089 0.000 2.481 127 S HA 0.565 5.033 4.470 -0.004 0.000 0.276 127 S C -0.732 173.833 174.600 -0.057 0.000 1.247 127 S CA 0.077 58.240 58.200 -0.061 0.000 1.053 127 S CB 0.984 64.159 63.200 -0.041 0.000 0.925 127 S HN 0.655 nan 8.310 nan 0.000 0.491 128 L N 4.587 125.782 121.223 -0.047 0.000 2.555 128 L HA 0.404 4.742 4.340 -0.004 0.000 0.264 128 L C -0.693 176.174 176.870 -0.006 0.000 0.972 128 L CA -0.423 54.404 54.840 -0.021 0.000 0.876 128 L CB 1.262 43.294 42.059 -0.045 0.000 1.216 128 L HN 0.705 nan 8.230 nan 0.000 0.415 129 N N 1.249 119.953 118.700 0.007 0.000 2.434 129 N HA 0.287 5.025 4.740 -0.004 0.000 0.266 129 N C 0.239 175.760 175.510 0.018 0.000 1.223 129 N CA -0.549 52.505 53.050 0.006 0.000 0.972 129 N CB 0.666 39.152 38.487 -0.001 0.000 1.207 129 N HN 0.420 nan 8.380 nan 0.000 0.525 130 D N -0.322 120.085 120.400 0.012 0.000 2.158 130 D HA -0.201 4.437 4.640 -0.004 0.000 0.197 130 D C 1.375 177.684 176.300 0.016 0.000 0.995 130 D CA 1.498 55.508 54.000 0.017 0.000 0.846 130 D CB -0.203 40.604 40.800 0.011 0.000 0.941 130 D HN 0.632 nan 8.370 nan 0.000 0.456 131 Q N 0.086 119.887 119.800 0.003 0.000 2.079 131 Q HA -0.129 4.209 4.340 -0.004 0.000 0.200 131 Q C 2.254 178.242 176.000 -0.019 0.000 0.974 131 Q CA 0.970 56.765 55.803 -0.014 0.000 0.840 131 Q CB -0.061 28.663 28.738 -0.024 0.000 0.898 131 Q HN 0.461 nan 8.270 nan 0.000 0.430 132 Q N 0.291 120.093 119.800 0.003 0.000 2.119 132 Q HA -0.145 4.193 4.340 -0.004 0.000 0.201 132 Q C 1.997 178.077 176.000 0.134 0.000 0.972 132 Q CA 0.982 56.800 55.803 0.026 0.000 0.847 132 Q CB -0.005 28.771 28.738 0.065 0.000 0.903 132 Q HN 0.167 nan 8.270 nan 0.000 0.433 133 K N 0.258 120.738 120.400 0.133 0.000 2.062 133 K HA -0.066 4.252 4.320 -0.004 0.000 0.205 133 K C 1.934 178.622 176.600 0.147 0.000 1.051 133 K CA 1.006 57.398 56.287 0.175 0.000 0.941 133 K CB -0.031 32.527 32.500 0.097 0.000 0.719 133 K HN 0.133 nan 8.250 nan 0.000 0.440 134 A N 0.689 123.551 122.820 0.069 0.000 2.066 134 A HA 0.015 4.333 4.320 -0.004 0.000 0.218 134 A C 2.133 179.713 177.584 -0.005 0.000 1.157 134 A CA 1.424 53.483 52.037 0.036 0.000 0.670 134 A CB -0.370 18.637 19.000 0.012 0.000 0.804 134 A HN 0.423 nan 8.150 nan 0.000 0.453 135 A N -1.034 121.757 122.820 -0.049 0.000 1.872 135 A HA -0.097 4.220 4.320 -0.004 0.000 0.214 135 A C 1.959 179.405 177.584 -0.230 0.000 1.187 135 A CA 1.154 53.076 52.037 -0.191 0.000 0.614 135 A CB -0.903 17.929 19.000 -0.280 0.000 0.826 135 A HN 0.717 nan 8.150 nan 0.000 0.442 136 W N -1.170 120.059 121.300 -0.119 0.000 2.338 136 W HA -0.189 4.469 4.660 -0.004 0.000 0.304 136 W C 2.320 178.745 176.519 -0.157 0.000 1.212 136 W CA 1.479 58.759 57.345 -0.109 0.000 1.264 136 W CB -0.256 29.221 29.460 0.028 0.000 1.142 136 W HN 0.285 nan 8.180 nan 0.000 0.512 137 M N 0.047 119.738 119.600 0.151 0.000 2.229 137 M HA -0.026 4.452 4.480 -0.004 0.000 0.264 137 M C 2.090 178.393 176.300 0.003 0.000 1.063 137 M CA 1.862 57.207 55.300 0.076 0.000 1.114 137 M CB -0.744 31.910 32.600 0.090 0.000 1.387 137 M HN -0.010 nan 8.290 nan 0.000 0.420 138 A N -0.671 122.124 122.820 -0.041 0.000 1.929 138 A HA -0.074 4.244 4.320 -0.004 0.000 0.216 138 A C 2.165 179.702 177.584 -0.079 0.000 1.176 138 A CA 1.310 53.313 52.037 -0.056 0.000 0.628 138 A CB -0.962 17.983 19.000 -0.091 0.000 0.816 138 A HN 0.535 nan 8.150 nan 0.000 0.444 139 L N -0.349 120.740 121.223 -0.224 0.000 2.046 139 L HA -0.061 4.277 4.340 -0.004 0.000 0.208 139 L C 2.397 179.225 176.870 -0.070 0.000 1.077 139 L CA 1.826 56.524 54.840 -0.237 0.000 0.747 139 L CB -0.537 41.257 42.059 -0.441 0.000 0.896 139 L HN 0.354 nan 8.230 nan 0.000 0.432 140 G N -0.671 107.898 108.800 -0.385 0.000 2.408 140 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 140 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 140 G C 1.649 176.536 174.900 -0.022 0.000 1.150 140 G CA 0.558 45.228 45.100 -0.717 0.000 0.776 140 G HN 0.230 nan 8.290 nan 0.000 0.542 141 K N 0.729 121.159 120.400 0.051 0.000 2.280 141 K HA -0.046 4.272 4.320 -0.004 0.000 0.202 141 K C 2.091 178.800 176.600 0.182 0.000 1.047 141 K CA 0.972 57.338 56.287 0.131 0.000 0.942 141 K CB -0.093 32.464 32.500 0.095 0.000 0.739 141 K HN 0.439 nan 8.250 nan 0.000 0.457 142 E N -0.965 119.377 120.200 0.238 0.000 2.102 142 E HA -0.073 4.275 4.350 -0.004 0.000 0.190 142 E C 1.807 178.635 176.600 0.381 0.000 0.971 142 E CA 0.230 56.815 56.400 0.308 0.000 0.821 142 E CB -0.181 29.737 29.700 0.364 0.000 0.777 142 E HN 0.208 nan 8.360 nan 0.000 0.460 143 F N 2.689 122.828 119.950 0.315 0.000 2.043 143 F HA -0.335 4.190 4.527 -0.002 0.000 0.297 143 F C 2.244 178.116 175.800 0.121 0.000 1.121 143 F CA 2.156 60.267 58.000 0.184 0.000 1.199 143 F CB -0.156 39.023 39.000 0.298 0.000 0.968 143 F HN -0.016 nan 8.300 nan 0.000 0.478 144 N N 0.175 119.238 118.700 0.606 0.000 2.104 144 N HA -0.212 4.526 4.740 -0.004 0.000 0.190 144 N C 1.830 177.482 175.510 0.236 0.000 1.024 144 N CA 1.443 54.763 53.050 0.451 0.000 0.853 144 N CB -0.373 38.360 38.487 0.410 0.000 1.008 144 N HN 0.385 nan 8.380 nan 0.000 0.424 145 A N 0.414 123.347 122.820 0.188 0.000 1.873 145 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 145 A C 2.171 179.781 177.584 0.044 0.000 1.193 145 A CA 2.043 54.147 52.037 0.111 0.000 0.629 145 A CB -0.907 18.156 19.000 0.105 0.000 0.826 145 A HN 0.500 nan 8.150 nan 0.000 0.447 146 E N -0.091 120.102 120.200 -0.012 0.000 2.208 146 E HA -0.032 4.316 4.350 -0.004 0.000 0.193 146 E C 2.103 178.614 176.600 -0.149 0.000 0.988 146 E CA 1.134 57.469 56.400 -0.109 0.000 0.828 146 E CB -0.268 29.308 29.700 -0.206 0.000 0.763 146 E HN 0.491 nan 8.360 nan 0.000 0.478 147 S N 0.507 116.112 115.700 -0.159 0.000 2.354 147 S HA -0.197 4.271 4.470 -0.004 0.000 0.219 147 S C 1.760 176.311 174.600 -0.081 0.000 1.035 147 S CA 1.490 59.558 58.200 -0.219 0.000 1.037 147 S CB -0.322 62.755 63.200 -0.204 0.000 0.956 147 S HN 0.350 nan 8.310 nan 0.000 0.428 148 Q N 0.745 120.559 119.800 0.024 0.000 2.124 148 Q HA -0.072 4.265 4.340 -0.004 0.000 0.202 148 Q C 2.361 178.325 176.000 -0.059 0.000 0.977 148 Q CA 1.534 57.370 55.803 0.055 0.000 0.850 148 Q CB -1.560 27.255 28.738 0.127 0.000 0.901 148 Q HN 0.544 nan 8.270 nan 0.000 0.429 149 T N 0.633 115.159 114.554 -0.047 0.000 2.684 149 T HA -0.190 4.158 4.350 -0.004 0.000 0.267 149 T C 1.745 176.402 174.700 -0.071 0.000 1.036 149 T CA 1.835 63.892 62.100 -0.071 0.000 1.148 149 T CB -0.422 68.422 68.868 -0.039 0.000 0.863 149 T HN 0.432 nan 8.240 nan 0.000 0.436 150 H N 1.059 120.034 119.070 -0.158 0.000 2.357 150 H HA 0.125 4.679 4.556 -0.004 0.000 0.301 150 H C 1.989 177.235 175.328 -0.137 0.000 1.082 150 H CA 1.197 57.150 56.048 -0.157 0.000 1.342 150 H CB -0.631 29.012 29.762 -0.199 0.000 1.389 150 H HN 0.256 nan 8.280 nan 0.000 0.511 151 L N 0.162 121.246 121.223 -0.232 0.000 2.093 151 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 151 L C 2.697 179.434 176.870 -0.222 0.000 1.085 151 L CA 1.437 56.150 54.840 -0.211 0.000 0.755 151 L CB -0.400 41.654 42.059 -0.008 0.000 0.904 151 L HN 0.267 nan 8.230 nan 0.000 0.435 152 K N 1.399 121.545 120.400 -0.422 0.000 1.971 152 K HA -0.229 4.089 4.320 -0.004 0.000 0.221 152 K C 1.347 177.800 176.600 -0.245 0.000 1.050 152 K CA 2.317 58.233 56.287 -0.618 0.000 0.967 152 K CB -0.237 31.869 32.500 -0.656 0.000 0.733 152 K HN 0.416 nan 8.250 nan 0.000 0.445 153 N N -0.055 118.534 118.700 -0.185 0.000 2.551 153 N HA -0.031 4.707 4.740 -0.004 0.000 0.199 153 N C 0.196 175.630 175.510 -0.126 0.000 1.277 153 N CA 0.404 53.387 53.050 -0.111 0.000 0.870 153 N CB 0.636 39.083 38.487 -0.066 0.000 1.028 153 N HN -0.006 nan 8.380 nan 0.000 0.452 154 S N -0.181 115.409 115.700 -0.183 0.000 2.603 154 S HA 0.121 4.589 4.470 -0.004 0.000 0.232 154 S C 0.295 174.839 174.600 -0.093 0.000 1.016 154 S CA -0.502 57.585 58.200 -0.188 0.000 0.976 154 S CB -0.147 62.824 63.200 -0.381 0.000 0.921 154 S HN 0.451 nan 8.310 nan 0.000 0.516 155 N N 0.499 119.172 118.700 -0.046 0.000 2.850 155 N HA -0.147 4.591 4.740 -0.004 0.000 0.249 155 N C -0.938 174.594 175.510 0.037 0.000 1.060 155 N CA 0.489 53.544 53.050 0.009 0.000 0.825 155 N CB -1.697 36.788 38.487 -0.003 0.000 1.132 155 N HN 0.320 nan 8.380 nan 0.000 0.564 156 L N 0.870 122.125 121.223 0.053 0.000 2.322 156 L HA 0.642 4.980 4.340 -0.004 0.000 0.269 156 L C -1.636 175.346 176.870 0.187 0.000 1.012 156 L CA -1.709 53.182 54.840 0.084 0.000 0.815 156 L CB 1.047 43.135 42.059 0.048 0.000 1.295 156 L HN -0.082 nan 8.230 nan 0.000 0.438 157 P HA 0.078 nan 4.420 nan 0.000 0.266 157 P C -1.497 175.899 177.300 0.160 0.000 1.193 157 P CA 0.221 63.354 63.100 0.055 0.000 0.770 157 P CB 0.157 31.883 31.700 0.044 0.000 0.836 158 H N -1.616 117.501 119.070 0.077 0.000 3.042 158 H HA 0.592 5.146 4.556 -0.003 0.000 0.346 158 H C -0.763 174.621 175.328 0.094 0.000 1.294 158 H CA -1.226 54.880 56.048 0.097 0.000 1.141 158 H CB 0.141 29.945 29.762 0.070 0.000 1.872 158 H HN 0.028 nan 8.280 nan 0.000 0.541 159 V N 0.000 120.040 119.914 0.211 0.000 2.409 159 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 159 V CA 0.000 62.387 62.300 0.145 0.000 1.235 159 V CB 0.000 31.914 31.823 0.152 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556