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 1ghl_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKVYGRcELA AAMKRMGLDN YRGYSLGNWV cAAKFESNFN TGATNRNTDG DATA SEQUENCE STDYGILQIN SRWWcNDGRT PGSKNLcHIP cSALLSSDIT ASVNcAKKIV DATA SEQUENCE SDGNGMNAWV AWRKHcKGTD VNVWIRGcRL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.935 174.900 0.058 0.000 0.946 0 G CA 0.000 45.142 45.100 0.070 0.000 0.502 1 K N 0.054 120.499 120.400 0.076 0.000 2.433 1 K HA 0.836 5.156 4.320 -0.000 0.000 0.252 1 K C -1.153 175.509 176.600 0.103 0.000 1.015 1 K CA -1.007 55.301 56.287 0.035 0.000 0.860 1 K CB 2.449 34.904 32.500 -0.074 0.000 1.359 1 K HN 0.268 nan 8.250 nan 0.000 0.452 2 V N 2.311 122.274 119.914 0.081 0.000 2.364 2 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 2 V C -0.797 175.391 176.094 0.156 0.000 1.036 2 V CA -0.654 61.741 62.300 0.158 0.000 0.880 2 V CB -0.146 31.751 31.823 0.123 0.000 0.991 2 V HN 0.551 nan 8.190 nan 0.000 0.460 3 Y N 2.549 122.886 120.300 0.061 0.000 2.314 3 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 3 Y C 1.246 177.110 175.900 -0.060 0.000 1.266 3 Y CA 0.746 58.824 58.100 -0.036 0.000 1.391 3 Y CB 0.807 39.187 38.460 -0.133 0.000 1.306 3 Y HN 0.729 nan 8.280 nan 0.000 0.558 4 G N 1.353 110.184 108.800 0.051 0.000 2.572 4 G HA2 0.157 4.117 3.960 -0.000 0.000 0.261 4 G HA3 0.157 4.117 3.960 -0.000 0.000 0.261 4 G C 0.778 175.549 174.900 -0.216 0.000 1.197 4 G CA -0.533 44.564 45.100 -0.005 0.000 0.870 4 G HN 0.801 nan 8.290 nan 0.000 0.548 5 R N -0.270 120.126 120.500 -0.173 0.000 2.070 5 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 5 R C 2.470 178.686 176.300 -0.141 0.000 1.138 5 R CA 2.107 58.053 56.100 -0.257 0.000 0.936 5 R CB -0.731 29.664 30.300 0.157 0.000 0.839 5 R HN 0.546 nan 8.270 nan 0.000 0.429 6 c N 0.813 119.398 118.600 -0.026 0.000 2.422 6 c HA -0.037 4.533 4.570 -0.000 0.000 0.279 6 c C 2.516 176.596 174.090 -0.016 0.000 1.305 6 c CA 0.711 57.037 56.329 -0.005 0.000 1.757 6 c CB -0.880 41.640 42.510 0.016 0.000 1.962 6 c HN 0.657 nan 8.230 nan 0.000 0.499 7 E N 0.653 120.846 120.200 -0.012 0.000 2.051 7 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 7 E C 2.049 178.700 176.600 0.085 0.000 0.991 7 E CA 1.197 57.625 56.400 0.046 0.000 0.799 7 E CB -0.168 29.571 29.700 0.066 0.000 0.748 7 E HN 0.528 nan 8.360 nan 0.000 0.449 8 L N 0.691 121.903 121.223 -0.019 0.000 2.072 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 8 L C 2.280 179.048 176.870 -0.169 0.000 1.079 8 L CA 2.017 56.725 54.840 -0.220 0.000 0.752 8 L CB -0.648 41.106 42.059 -0.508 0.000 0.906 8 L HN 0.172 nan 8.230 nan 0.000 0.436 9 A N -0.272 122.481 122.820 -0.113 0.000 1.883 9 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 9 A C 2.469 180.034 177.584 -0.033 0.000 1.186 9 A CA 2.090 54.103 52.037 -0.041 0.000 0.624 9 A CB -1.279 17.729 19.000 0.013 0.000 0.822 9 A HN 0.579 nan 8.150 nan 0.000 0.444 10 A N -0.208 122.600 122.820 -0.020 0.000 1.883 10 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 10 A C 2.542 180.112 177.584 -0.025 0.000 1.186 10 A CA 2.391 54.421 52.037 -0.011 0.000 0.624 10 A CB -1.123 17.879 19.000 0.004 0.000 0.822 10 A HN 1.150 nan 8.150 nan 0.000 0.444 11 A N -0.664 122.139 122.820 -0.027 0.000 1.902 11 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 11 A C 2.273 179.795 177.584 -0.104 0.000 1.181 11 A CA 1.874 53.885 52.037 -0.044 0.000 0.623 11 A CB -0.536 18.444 19.000 -0.034 0.000 0.818 11 A HN 0.544 nan 8.150 nan 0.000 0.443 12 M N -1.170 118.345 119.600 -0.142 0.000 2.254 12 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 12 M C 2.231 178.434 176.300 -0.161 0.000 1.066 12 M CA 1.781 56.965 55.300 -0.193 0.000 1.123 12 M CB -0.264 32.213 32.600 -0.204 0.000 1.388 12 M HN 0.467 nan 8.290 nan 0.000 0.425 13 K N 0.842 121.187 120.400 -0.092 0.000 2.002 13 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 13 K C 2.103 178.668 176.600 -0.058 0.000 1.048 13 K CA 1.561 57.814 56.287 -0.057 0.000 0.930 13 K CB -0.107 32.380 32.500 -0.020 0.000 0.714 13 K HN 0.119 nan 8.250 nan 0.000 0.438 14 R N 0.305 120.773 120.500 -0.054 0.000 2.103 14 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 14 R C 1.751 178.010 176.300 -0.068 0.000 1.142 14 R CA 1.983 58.055 56.100 -0.048 0.000 0.960 14 R CB -0.159 30.119 30.300 -0.037 0.000 0.858 14 R HN 0.249 nan 8.270 nan 0.000 0.439 15 M N -0.330 119.207 119.600 -0.105 0.000 2.628 15 M HA 0.146 4.626 4.480 -0.000 0.000 0.232 15 M C 0.691 176.896 176.300 -0.159 0.000 1.128 15 M CA 0.847 56.066 55.300 -0.135 0.000 1.040 15 M CB 0.979 33.476 32.600 -0.172 0.000 1.608 15 M HN 0.588 nan 8.290 nan 0.000 0.507 16 G N 0.390 109.116 108.800 -0.122 0.000 2.136 16 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 16 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 16 G C 0.572 175.408 174.900 -0.107 0.000 0.989 16 G CA -0.106 44.949 45.100 -0.075 0.000 0.682 16 G HN 0.487 nan 8.290 nan 0.000 0.522 17 L N 0.097 121.161 121.223 -0.265 0.000 2.376 17 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 17 L C 1.371 178.151 176.870 -0.150 0.000 1.133 17 L CA 0.712 55.280 54.840 -0.453 0.000 0.816 17 L CB -0.058 41.422 42.059 -0.965 0.000 0.933 17 L HN 0.302 nan 8.230 nan 0.000 0.449 18 D N 1.055 121.441 120.400 -0.023 0.000 2.346 18 D HA -0.039 4.601 4.640 -0.000 0.000 0.260 18 D C 0.489 176.875 176.300 0.142 0.000 1.252 18 D CA 0.339 54.397 54.000 0.096 0.000 0.895 18 D CB 0.106 40.946 40.800 0.067 0.000 1.097 18 D HN 0.072 nan 8.370 nan 0.000 0.489 19 N N 2.558 121.393 118.700 0.226 0.000 2.850 19 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 19 N C -0.788 174.836 175.510 0.189 0.000 1.060 19 N CA 0.259 53.419 53.050 0.183 0.000 0.825 19 N CB -1.818 36.721 38.487 0.087 0.000 1.132 19 N HN 0.541 nan 8.380 nan 0.000 0.564 20 Y N 1.776 122.183 120.300 0.178 0.000 2.677 20 Y HA 0.112 4.662 4.550 0.000 0.000 0.335 20 Y C 1.444 177.527 175.900 0.305 0.000 1.162 20 Y CA 0.902 59.099 58.100 0.163 0.000 1.483 20 Y CB 0.159 38.651 38.460 0.053 0.000 1.209 20 Y HN 0.161 nan 8.280 nan 0.000 0.528 21 R N 3.774 124.154 120.500 -0.200 0.000 3.875 21 R HA -0.216 4.124 4.340 -0.000 0.000 0.321 21 R C 0.896 177.167 176.300 -0.049 0.000 1.196 21 R CA 1.137 57.191 56.100 -0.077 0.000 0.868 21 R CB -1.538 28.838 30.300 0.128 0.000 1.333 21 R HN 1.354 nan 8.270 nan 0.000 0.522 22 G N -2.524 106.234 108.800 -0.072 0.000 2.175 22 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 22 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 22 G C -0.367 174.371 174.900 -0.270 0.000 0.982 22 G CA 0.174 45.151 45.100 -0.205 0.000 0.641 22 G HN 0.297 nan 8.290 nan 0.000 0.527 23 Y N 2.595 122.965 120.300 0.115 0.000 2.385 23 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 23 Y C 1.202 177.236 175.900 0.223 0.000 0.965 23 Y CA -0.328 57.830 58.100 0.098 0.000 1.180 23 Y CB 1.139 39.553 38.460 -0.076 0.000 1.139 23 Y HN 0.368 nan 8.280 nan 0.000 0.502 24 S N 2.288 118.146 115.700 0.264 0.000 2.576 24 S HA -0.022 4.448 4.470 -0.000 0.000 0.272 24 S C 1.198 176.006 174.600 0.347 0.000 1.352 24 S CA -0.738 57.616 58.200 0.257 0.000 1.021 24 S CB 0.777 64.083 63.200 0.177 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 2.828 124.237 121.223 0.309 0.000 2.081 25 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 25 L C 2.421 179.481 176.870 0.316 0.000 1.080 25 L CA 2.466 57.504 54.840 0.328 0.000 0.754 25 L CB -1.492 40.678 42.059 0.184 0.000 0.893 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -1.122 107.842 108.800 0.274 0.000 2.448 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 26 G C 1.476 176.525 174.900 0.248 0.000 1.127 26 G CA 0.720 46.005 45.100 0.309 0.000 0.766 26 G HN 0.472 nan 8.290 nan 0.000 0.552 27 N N 0.243 119.063 118.700 0.200 0.000 2.069 27 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 27 N C 1.943 177.373 175.510 -0.134 0.000 1.031 27 N CA 1.287 54.389 53.050 0.086 0.000 0.852 27 N CB -0.290 38.150 38.487 -0.078 0.000 1.018 27 N HN 0.595 nan 8.380 nan 0.000 0.423 28 W N 0.975 122.238 121.300 -0.060 0.000 2.453 28 W HA 0.013 4.673 4.660 -0.000 0.000 0.289 28 W C 2.340 178.773 176.519 -0.144 0.000 1.215 28 W CA 0.019 57.248 57.345 -0.194 0.000 1.297 28 W CB -0.584 28.766 29.460 -0.185 0.000 1.113 28 W HN -0.192 nan 8.180 nan 0.000 0.551 29 V N -0.532 119.476 119.914 0.156 0.000 2.379 29 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 29 V C 2.178 178.227 176.094 -0.075 0.000 1.044 29 V CA 1.664 64.031 62.300 0.112 0.000 1.036 29 V CB -1.294 30.644 31.823 0.192 0.000 0.664 29 V HN 0.398 nan 8.190 nan 0.000 0.453 30 c N 0.670 119.060 118.600 -0.350 0.000 2.413 30 c HA -0.175 4.395 4.570 -0.000 0.000 0.277 30 c C 3.138 177.085 174.090 -0.238 0.000 1.228 30 c CA 1.109 56.987 56.329 -0.750 0.000 1.731 30 c CB -1.239 40.914 42.510 -0.595 0.000 2.042 30 c HN 0.587 nan 8.230 nan 0.000 0.468 31 A N 0.466 123.235 122.820 -0.084 0.000 1.892 31 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 31 A C 2.503 180.027 177.584 -0.101 0.000 1.188 31 A CA 2.663 54.661 52.037 -0.065 0.000 0.631 31 A CB -1.344 17.480 19.000 -0.295 0.000 0.822 31 A HN 0.965 nan 8.150 nan 0.000 0.447 32 A N -0.501 122.266 122.820 -0.088 0.000 1.972 32 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 32 A C 2.048 179.538 177.584 -0.156 0.000 1.169 32 A CA 2.411 54.437 52.037 -0.018 0.000 0.635 32 A CB -0.394 18.692 19.000 0.144 0.000 0.810 32 A HN 0.474 nan 8.150 nan 0.000 0.446 33 K N -0.488 119.662 120.400 -0.416 0.000 2.026 33 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 33 K C 1.301 177.384 176.600 -0.861 0.000 1.048 33 K CA 1.863 57.499 56.287 -1.084 0.000 0.929 33 K CB -0.642 31.095 32.500 -1.272 0.000 0.713 33 K HN 0.392 nan 8.250 nan 0.000 0.439 34 F N 0.936 120.699 119.950 -0.312 0.000 2.512 34 F HA 0.104 4.631 4.527 0.000 0.000 0.296 34 F C 2.139 177.906 175.800 -0.055 0.000 1.110 34 F CA 0.582 58.487 58.000 -0.157 0.000 1.446 34 F CB 0.105 39.076 39.000 -0.048 0.000 1.092 34 F HN 0.063 nan 8.300 nan 0.000 0.554 35 E N -0.283 119.949 120.200 0.054 0.000 2.076 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 35 E C 1.880 178.493 176.600 0.021 0.000 0.979 35 E CA 1.656 58.104 56.400 0.081 0.000 0.807 35 E CB -0.260 29.499 29.700 0.099 0.000 0.761 35 E HN 0.376 nan 8.360 nan 0.000 0.454 36 S N -0.809 114.860 115.700 -0.052 0.000 2.893 36 S HA 0.096 4.566 4.470 -0.000 0.000 0.258 36 S C 0.352 174.887 174.600 -0.108 0.000 1.034 36 S CA 0.142 58.320 58.200 -0.038 0.000 1.167 36 S CB 0.061 63.275 63.200 0.024 0.000 1.137 36 S HN 0.096 nan 8.310 nan 0.000 0.650 37 N N 1.324 119.858 118.700 -0.276 0.000 2.710 37 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 37 N C -0.378 174.979 175.510 -0.254 0.000 1.059 37 N CA 0.957 53.765 53.050 -0.404 0.000 0.720 37 N CB -2.204 36.135 38.487 -0.246 0.000 0.983 37 N HN 0.578 nan 8.380 nan 0.000 0.544 38 F N -4.105 115.810 119.950 -0.059 0.000 2.914 38 F HA -0.270 4.256 4.527 -0.000 0.000 0.304 38 F C 0.783 176.617 175.800 0.056 0.000 0.712 38 F CA 0.740 58.736 58.000 -0.006 0.000 1.211 38 F CB -2.129 36.890 39.000 0.032 0.000 1.515 38 F HN 0.450 nan 8.300 nan 0.000 0.350 39 N N 1.010 119.811 118.700 0.168 0.000 2.439 39 N HA 0.270 5.010 4.740 -0.000 0.000 0.249 39 N C 1.195 176.785 175.510 0.133 0.000 1.003 39 N CA 0.702 53.836 53.050 0.141 0.000 0.942 39 N CB 1.232 39.766 38.487 0.079 0.000 1.115 39 N HN 0.232 nan 8.380 nan 0.000 0.505 40 T N -0.243 114.408 114.554 0.161 0.000 3.035 40 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 40 T C 1.443 176.215 174.700 0.122 0.000 1.109 40 T CA 0.882 63.069 62.100 0.144 0.000 1.119 40 T CB -0.190 68.788 68.868 0.184 0.000 0.900 40 T HN 0.404 nan 8.240 nan 0.000 0.503 41 G N 0.636 109.500 108.800 0.106 0.000 3.141 41 G HA2 0.530 4.490 3.960 -0.000 0.000 0.218 41 G HA3 0.530 4.490 3.960 -0.000 0.000 0.218 41 G C 0.498 175.446 174.900 0.079 0.000 1.170 41 G CA -0.032 45.125 45.100 0.094 0.000 0.769 41 G HN 0.808 nan 8.290 nan 0.000 0.546 42 A N 0.949 123.811 122.820 0.069 0.000 2.440 42 A HA 0.599 4.919 4.320 -0.000 0.000 0.251 42 A C 0.599 178.189 177.584 0.010 0.000 1.089 42 A CA 0.355 52.415 52.037 0.037 0.000 0.779 42 A CB 0.176 19.196 19.000 0.033 0.000 1.022 42 A HN 0.496 nan 8.150 nan 0.000 0.492 43 T N 0.067 114.593 114.554 -0.046 0.000 2.893 43 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 43 T C -0.802 173.818 174.700 -0.132 0.000 1.027 43 T CA -0.857 61.142 62.100 -0.169 0.000 0.988 43 T CB 1.451 70.177 68.868 -0.236 0.000 1.043 43 T HN 0.663 nan 8.240 nan 0.000 0.461 44 N N 0.645 119.252 118.700 -0.154 0.000 2.352 44 N HA 0.462 5.202 4.740 -0.000 0.000 0.291 44 N C -0.906 174.545 175.510 -0.098 0.000 1.040 44 N CA -0.778 52.222 53.050 -0.083 0.000 0.864 44 N CB 1.992 40.462 38.487 -0.029 0.000 1.440 44 N HN 0.719 nan 8.380 nan 0.000 0.483 45 R N 2.501 122.960 120.500 -0.068 0.000 2.486 45 R HA 0.483 4.823 4.340 -0.000 0.000 0.286 45 R C -0.817 175.470 176.300 -0.023 0.000 0.999 45 R CA -0.522 55.545 56.100 -0.055 0.000 0.993 45 R CB 0.539 30.813 30.300 -0.043 0.000 1.084 45 R HN 0.623 nan 8.270 nan 0.000 0.487 46 N N 0.553 119.246 118.700 -0.012 0.000 2.328 46 N HA 0.174 4.914 4.740 -0.000 0.000 0.299 46 N C 0.050 175.561 175.510 0.002 0.000 1.179 46 N CA -0.570 52.482 53.050 0.003 0.000 0.793 46 N CB 1.952 40.450 38.487 0.017 0.000 1.366 46 N HN 0.545 nan 8.380 nan 0.000 0.493 47 T N -0.490 114.068 114.554 0.006 0.000 2.897 47 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 47 T C 0.846 175.546 174.700 -0.002 0.000 1.084 47 T CA 1.311 63.413 62.100 0.003 0.000 1.123 47 T CB -0.250 68.622 68.868 0.007 0.000 0.865 47 T HN 0.616 nan 8.240 nan 0.000 0.496 48 D N 0.393 120.792 120.400 -0.002 0.000 2.328 48 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 48 D C 1.528 177.813 176.300 -0.024 0.000 1.066 48 D CA 0.564 54.555 54.000 -0.014 0.000 0.861 48 D CB -0.692 40.100 40.800 -0.014 0.000 0.912 48 D HN 0.420 nan 8.370 nan 0.000 0.521 49 G N 0.399 109.190 108.800 -0.016 0.000 2.179 49 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 49 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 49 G C 0.408 175.300 174.900 -0.012 0.000 0.977 49 G CA 0.564 45.655 45.100 -0.016 0.000 0.641 49 G HN 0.847 nan 8.290 nan 0.000 0.533 50 S N -0.289 115.403 115.700 -0.014 0.000 2.601 50 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 50 S C 0.058 174.668 174.600 0.017 0.000 1.305 50 S CA 0.619 58.822 58.200 0.004 0.000 1.022 50 S CB 2.120 65.313 63.200 -0.011 0.000 0.940 50 S HN 0.631 nan 8.310 nan 0.000 0.525 51 T N 1.841 116.420 114.554 0.041 0.000 2.908 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 51 T C -1.415 173.226 174.700 -0.099 0.000 1.034 51 T CA -0.762 61.272 62.100 -0.109 0.000 1.010 51 T CB 1.291 69.997 68.868 -0.269 0.000 1.068 51 T HN 0.643 nan 8.240 nan 0.000 0.481 52 D N 1.466 121.755 120.400 -0.186 0.000 2.233 52 D HA 0.365 5.005 4.640 -0.000 0.000 0.240 52 D C -0.985 175.203 176.300 -0.188 0.000 1.074 52 D CA -0.051 53.927 54.000 -0.037 0.000 0.838 52 D CB 0.958 41.776 40.800 0.031 0.000 1.124 52 D HN 0.422 nan 8.370 nan 0.000 0.475 53 Y N 0.688 121.055 120.300 0.110 0.000 2.364 53 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 53 Y C 1.246 177.205 175.900 0.099 0.000 0.975 53 Y CA -0.243 57.913 58.100 0.093 0.000 1.089 53 Y CB 1.995 40.507 38.460 0.086 0.000 1.192 53 Y HN 0.644 nan 8.280 nan 0.000 0.454 54 G N 2.173 111.102 108.800 0.215 0.000 2.593 54 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.237 54 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.237 54 G C 0.663 175.638 174.900 0.126 0.000 1.312 54 G CA 0.054 45.251 45.100 0.163 0.000 0.896 54 G HN 0.802 nan 8.290 nan 0.000 0.574 55 I N -0.158 120.473 120.570 0.102 0.000 2.493 55 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 55 I C 1.913 178.074 176.117 0.072 0.000 1.160 55 I CA 1.372 62.717 61.300 0.075 0.000 1.445 55 I CB -0.111 37.905 38.000 0.027 0.000 1.086 55 I HN 0.347 nan 8.210 nan 0.000 0.433 56 L N 0.554 121.844 121.223 0.112 0.000 2.910 56 L HA 0.204 4.544 4.340 -0.000 0.000 0.252 56 L C -0.085 176.985 176.870 0.333 0.000 1.195 56 L CA -0.200 54.739 54.840 0.164 0.000 1.003 56 L CB 0.261 42.410 42.059 0.149 0.000 1.328 56 L HN 0.166 nan 8.230 nan 0.000 0.540 57 Q N 1.216 121.159 119.800 0.240 0.000 2.437 57 Q HA -0.184 4.156 4.340 -0.000 0.000 0.354 57 Q C -0.310 175.851 176.000 0.268 0.000 1.402 57 Q CA 1.085 57.026 55.803 0.229 0.000 1.020 57 Q CB -1.483 27.374 28.738 0.199 0.000 1.220 57 Q HN 0.500 nan 8.270 nan 0.000 0.368 58 I N 1.121 121.861 120.570 0.284 0.000 2.365 58 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 58 I C 1.098 177.444 176.117 0.381 0.000 1.004 58 I CA -0.259 61.216 61.300 0.291 0.000 1.311 58 I CB 0.993 39.133 38.000 0.233 0.000 1.401 58 I HN 0.179 nan 8.210 nan 0.000 0.491 59 N N 3.641 122.619 118.700 0.463 0.000 2.479 59 N HA 0.059 4.799 4.740 -0.000 0.000 0.285 59 N C 0.862 176.568 175.510 0.328 0.000 1.075 59 N CA -0.198 53.082 53.050 0.383 0.000 0.967 59 N CB 1.529 40.243 38.487 0.379 0.000 1.137 59 N HN 0.694 nan 8.380 nan 0.000 0.472 60 S N 3.042 118.898 115.700 0.260 0.000 2.555 60 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 60 S C 1.615 176.190 174.600 -0.041 0.000 0.978 60 S CA 0.282 58.572 58.200 0.150 0.000 0.934 60 S CB 0.055 63.393 63.200 0.229 0.000 0.766 60 S HN 0.647 nan 8.310 nan 0.000 0.533 61 R N 0.351 120.747 120.500 -0.172 0.000 2.119 61 R HA 0.181 4.521 4.340 -0.000 0.000 0.222 61 R C 1.109 176.964 176.300 -0.742 0.000 1.088 61 R CA 1.165 56.961 56.100 -0.508 0.000 0.984 61 R CB -0.519 29.381 30.300 -0.666 0.000 0.884 61 R HN 0.629 nan 8.270 nan 0.000 0.447 62 W N -2.621 118.453 121.300 -0.376 0.000 2.798 62 W HA 0.253 4.913 4.660 0.000 0.000 0.260 62 W C 1.382 177.446 176.519 -0.759 0.000 1.165 62 W CA -0.356 56.517 57.345 -0.786 0.000 1.501 62 W CB -0.245 28.374 29.460 -1.402 0.000 1.023 62 W HN -0.022 nan 8.180 nan 0.000 0.615 63 W N -0.499 120.888 121.300 0.146 0.000 2.777 63 W HA 0.221 4.881 4.660 -0.000 0.000 0.260 63 W C 0.735 177.246 176.519 -0.015 0.000 1.194 63 W CA 0.083 57.459 57.345 0.052 0.000 1.447 63 W CB -0.159 29.337 29.460 0.059 0.000 1.009 63 W HN -0.329 nan 8.180 nan 0.000 0.613 64 c N -0.275 118.424 118.600 0.165 0.000 2.971 64 c HA 0.705 5.275 4.570 -0.000 0.000 0.310 64 c C -0.614 173.467 174.090 -0.015 0.000 1.285 64 c CA -1.209 55.151 56.329 0.050 0.000 1.593 64 c CB 1.019 43.540 42.510 0.018 0.000 2.076 64 c HN 0.187 nan 8.230 nan 0.000 0.472 65 N N 0.669 119.340 118.700 -0.048 0.000 2.417 65 N HA 0.443 5.183 4.740 -0.000 0.000 0.274 65 N C 0.002 175.462 175.510 -0.084 0.000 0.987 65 N CA -0.193 52.824 53.050 -0.055 0.000 0.912 65 N CB 1.180 39.644 38.487 -0.037 0.000 1.177 65 N HN 0.841 nan 8.380 nan 0.000 0.490 66 D N 2.232 122.592 120.400 -0.068 0.000 2.398 66 D HA 0.217 4.856 4.640 -0.000 0.000 0.210 66 D C 1.224 177.515 176.300 -0.016 0.000 1.094 66 D CA 0.315 54.277 54.000 -0.062 0.000 0.839 66 D CB -0.196 40.603 40.800 -0.001 0.000 0.963 66 D HN 0.720 nan 8.370 nan 0.000 0.506 67 G N 1.907 110.696 108.800 -0.018 0.000 2.347 67 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.247 67 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.247 67 G C 1.166 176.063 174.900 -0.005 0.000 1.037 67 G CA 0.395 45.489 45.100 -0.011 0.000 0.622 67 G HN 0.552 nan 8.290 nan 0.000 0.521 68 R N 0.518 121.024 120.500 0.009 0.000 2.507 68 R HA 0.531 4.871 4.340 -0.000 0.000 0.298 68 R C 0.071 176.370 176.300 -0.002 0.000 0.999 68 R CA 0.564 56.669 56.100 0.009 0.000 1.082 68 R CB -0.189 30.126 30.300 0.025 0.000 1.246 68 R HN 0.234 nan 8.270 nan 0.000 0.553 69 T N 3.418 117.961 114.554 -0.018 0.000 2.792 69 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 69 T C -2.600 172.053 174.700 -0.078 0.000 0.990 69 T CA -1.713 60.362 62.100 -0.042 0.000 0.960 69 T CB 1.790 70.635 68.868 -0.039 0.000 0.939 69 T HN 0.065 nan 8.240 nan 0.000 0.439 70 P HA 0.124 nan 4.420 nan 0.000 0.254 70 P C 0.744 177.954 177.300 -0.150 0.000 1.186 70 P CA 0.479 63.518 63.100 -0.102 0.000 0.868 70 P CB -0.385 31.260 31.700 -0.092 0.000 0.856 71 G N 2.349 111.068 108.800 -0.135 0.000 2.256 71 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 71 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 71 G C 0.274 175.038 174.900 -0.226 0.000 1.076 71 G CA 0.064 45.065 45.100 -0.164 0.000 0.882 71 G HN 0.749 nan 8.290 nan 0.000 0.497 72 S N -0.658 114.928 115.700 -0.190 0.000 2.546 72 S HA 0.193 4.663 4.470 -0.000 0.000 0.290 72 S C 1.842 176.331 174.600 -0.186 0.000 1.262 72 S CA 0.682 58.757 58.200 -0.208 0.000 1.083 72 S CB 0.311 63.434 63.200 -0.129 0.000 0.859 72 S HN 0.502 nan 8.310 nan 0.000 0.495 73 K N 3.569 123.825 120.400 -0.241 0.000 2.288 73 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 73 K C 0.765 177.299 176.600 -0.111 0.000 1.048 73 K CA 0.530 56.722 56.287 -0.159 0.000 0.956 73 K CB -0.204 32.205 32.500 -0.151 0.000 0.746 73 K HN 0.803 nan 8.250 nan 0.000 0.461 74 N N 0.929 119.564 118.700 -0.109 0.000 2.705 74 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 74 N C 0.187 175.601 175.510 -0.161 0.000 1.008 74 N CA 0.112 53.118 53.050 -0.073 0.000 0.742 74 N CB -0.926 37.546 38.487 -0.025 0.000 0.906 74 N HN 0.030 nan 8.380 nan 0.000 0.541 75 L N -0.943 120.200 121.223 -0.133 0.000 2.291 75 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 75 L C 2.016 178.729 176.870 -0.263 0.000 1.120 75 L CA 1.099 55.850 54.840 -0.148 0.000 0.799 75 L CB -0.617 41.424 42.059 -0.030 0.000 0.925 75 L HN 0.650 nan 8.230 nan 0.000 0.446 76 c N -1.059 117.486 118.600 -0.092 0.000 2.696 76 c HA 0.152 4.722 4.570 -0.000 0.000 0.264 76 c C 0.538 174.545 174.090 -0.138 0.000 1.288 76 c CA -0.504 55.785 56.329 -0.067 0.000 1.717 76 c CB -1.209 41.359 42.510 0.097 0.000 1.893 76 c HN 0.583 nan 8.230 nan 0.000 0.577 77 H N 0.576 119.703 119.070 0.094 0.000 2.748 77 H HA -0.161 4.395 4.556 -0.000 0.000 0.322 77 H C -0.246 175.103 175.328 0.035 0.000 1.208 77 H CA 1.458 57.538 56.048 0.052 0.000 1.151 77 H CB -2.256 27.532 29.762 0.043 0.000 1.505 77 H HN 0.648 nan 8.280 nan 0.000 0.429 78 I N -2.498 118.114 120.570 0.069 0.000 2.913 78 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 78 I C -2.676 173.439 176.117 -0.003 0.000 1.246 78 I CA -2.541 58.782 61.300 0.037 0.000 1.010 78 I CB 3.084 41.099 38.000 0.025 0.000 1.259 78 I HN -0.262 nan 8.210 nan 0.000 0.434 79 P HA 0.171 nan 4.420 nan 0.000 0.279 79 P C 0.365 177.586 177.300 -0.133 0.000 1.239 79 P CA -0.252 62.805 63.100 -0.071 0.000 0.789 79 P CB 1.474 33.142 31.700 -0.053 0.000 0.933 80 c N 1.466 119.908 118.600 -0.262 0.000 2.419 80 c HA -0.115 4.455 4.570 -0.000 0.000 0.281 80 c C 2.894 176.720 174.090 -0.441 0.000 1.336 80 c CA 1.684 57.700 56.329 -0.521 0.000 1.770 80 c CB -1.839 39.954 42.510 -1.195 0.000 1.929 80 c HN 0.687 nan 8.230 nan 0.000 0.509 81 S N 2.032 117.579 115.700 -0.255 0.000 2.399 81 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 81 S C 2.020 176.596 174.600 -0.040 0.000 1.022 81 S CA 1.231 59.370 58.200 -0.101 0.000 0.983 81 S CB -0.576 62.595 63.200 -0.049 0.000 0.803 81 S HN 0.658 nan 8.310 nan 0.000 0.480 82 A N 2.119 124.912 122.820 -0.046 0.000 1.986 82 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 82 A C 2.136 179.726 177.584 0.009 0.000 1.171 82 A CA 1.389 53.419 52.037 -0.012 0.000 0.640 82 A CB -0.862 18.130 19.000 -0.013 0.000 0.811 82 A HN 0.584 nan 8.150 nan 0.000 0.451 83 L N -1.035 120.192 121.223 0.006 0.000 2.610 83 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 83 L C 1.320 178.251 176.870 0.101 0.000 1.149 83 L CA 0.173 55.048 54.840 0.057 0.000 0.872 83 L CB -0.218 41.893 42.059 0.087 0.000 0.992 83 L HN 0.327 nan 8.230 nan 0.000 0.447 84 L N -0.821 120.460 121.223 0.097 0.000 2.667 84 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 84 L C 1.257 178.182 176.870 0.092 0.000 1.138 84 L CA -0.291 54.621 54.840 0.120 0.000 0.921 84 L CB 0.056 42.204 42.059 0.148 0.000 1.180 84 L HN 0.204 nan 8.230 nan 0.000 0.487 85 S N -1.602 114.142 115.700 0.073 0.000 2.593 85 S HA 0.096 4.566 4.470 -0.000 0.000 0.269 85 S C 1.268 175.924 174.600 0.093 0.000 1.334 85 S CA -0.445 57.795 58.200 0.067 0.000 1.015 85 S CB 1.476 64.705 63.200 0.049 0.000 0.912 85 S HN 0.125 nan 8.310 nan 0.000 0.541 86 S N 0.302 116.055 115.700 0.087 0.000 2.474 86 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 86 S C 0.426 175.137 174.600 0.185 0.000 0.997 86 S CA 1.036 59.309 58.200 0.122 0.000 0.949 86 S CB -0.525 62.700 63.200 0.042 0.000 0.766 86 S HN 0.889 nan 8.310 nan 0.000 0.517 87 D N 1.153 121.624 120.400 0.118 0.000 2.317 87 D HA 0.214 4.854 4.640 -0.000 0.000 0.234 87 D C 1.027 177.372 176.300 0.075 0.000 1.112 87 D CA -0.576 53.489 54.000 0.108 0.000 0.840 87 D CB 0.529 41.362 40.800 0.055 0.000 1.078 87 D HN 0.260 nan 8.370 nan 0.000 0.486 88 I N 0.827 121.429 120.570 0.054 0.000 3.334 88 I HA -0.036 4.134 4.170 -0.000 0.000 0.282 88 I C 1.156 177.240 176.117 -0.055 0.000 1.313 88 I CA 0.146 61.421 61.300 -0.041 0.000 1.396 88 I CB -0.396 37.494 38.000 -0.183 0.000 1.054 88 I HN 0.161 nan 8.210 nan 0.000 0.495 89 T N 1.773 116.306 114.554 -0.034 0.000 2.665 89 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 89 T C 2.159 176.829 174.700 -0.051 0.000 1.035 89 T CA 1.969 64.039 62.100 -0.051 0.000 1.151 89 T CB -0.342 68.509 68.868 -0.029 0.000 0.862 89 T HN 0.645 nan 8.240 nan 0.000 0.438 90 A N 1.223 124.028 122.820 -0.025 0.000 1.902 90 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 90 A C 2.639 180.211 177.584 -0.021 0.000 1.181 90 A CA 1.887 53.915 52.037 -0.015 0.000 0.623 90 A CB -0.854 18.147 19.000 0.002 0.000 0.818 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.485 115.204 115.700 -0.019 0.000 2.356 91 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 91 S C 1.911 176.474 174.600 -0.062 0.000 1.032 91 S CA 1.442 59.635 58.200 -0.012 0.000 1.005 91 S CB -0.455 62.745 63.200 0.000 0.000 0.867 91 S HN 0.336 nan 8.310 nan 0.000 0.449 92 V N 2.551 122.388 119.914 -0.128 0.000 2.343 92 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 92 V C 1.843 177.796 176.094 -0.236 0.000 1.051 92 V CA 1.845 64.007 62.300 -0.231 0.000 1.036 92 V CB -0.935 30.728 31.823 -0.267 0.000 0.654 92 V HN 0.497 nan 8.190 nan 0.000 0.451 93 N N -1.046 117.557 118.700 -0.161 0.000 2.188 93 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 93 N C 1.891 177.336 175.510 -0.109 0.000 1.018 93 N CA 1.459 54.424 53.050 -0.141 0.000 0.858 93 N CB -0.299 38.141 38.487 -0.078 0.000 0.989 93 N HN 0.523 nan 8.380 nan 0.000 0.426 94 c N 0.831 119.387 118.600 -0.074 0.000 2.457 94 c HA 0.147 4.717 4.570 -0.000 0.000 0.278 94 c C 2.827 176.840 174.090 -0.128 0.000 1.309 94 c CA 0.787 57.074 56.329 -0.071 0.000 1.735 94 c CB -1.181 41.316 42.510 -0.022 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.467 123.252 122.820 -0.059 0.000 1.978 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 95 A C 2.190 179.801 177.584 0.045 0.000 1.170 95 A CA 1.888 53.994 52.037 0.115 0.000 0.636 95 A CB -0.573 18.499 19.000 0.119 0.000 0.810 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.131 120.150 120.400 -0.197 0.000 2.097 96 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 96 K C 2.016 178.607 176.600 -0.016 0.000 1.049 96 K CA 1.506 57.627 56.287 -0.277 0.000 0.933 96 K CB -0.137 32.025 32.500 -0.563 0.000 0.717 96 K HN 0.441 nan 8.250 nan 0.000 0.442 97 K N 0.745 121.112 120.400 -0.055 0.000 2.057 97 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 97 K C 2.167 178.681 176.600 -0.143 0.000 1.050 97 K CA 1.193 57.466 56.287 -0.024 0.000 0.935 97 K CB -0.210 32.295 32.500 0.008 0.000 0.715 97 K HN 0.125 nan 8.250 nan 0.000 0.439 98 I N 0.761 121.067 120.570 -0.440 0.000 2.127 98 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 98 I C 2.435 178.380 176.117 -0.286 0.000 1.075 98 I CA 1.049 61.903 61.300 -0.744 0.000 1.334 98 I CB -0.384 36.929 38.000 -1.145 0.000 1.040 98 I HN -0.042 nan 8.210 nan 0.000 0.405 99 V N 0.111 120.034 119.914 0.015 0.000 2.720 99 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 99 V C 2.139 178.321 176.094 0.146 0.000 1.082 99 V CA 2.088 64.473 62.300 0.141 0.000 1.101 99 V CB -0.127 31.924 31.823 0.379 0.000 0.693 99 V HN 0.385 nan 8.190 nan 0.000 0.479 100 S N -0.574 115.218 115.700 0.154 0.000 2.593 100 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 100 S C 1.372 176.022 174.600 0.083 0.000 0.966 100 S CA 0.707 58.988 58.200 0.135 0.000 0.914 100 S CB -0.134 63.166 63.200 0.167 0.000 0.776 100 S HN 0.752 nan 8.310 nan 0.000 0.523 101 D N 1.080 121.513 120.400 0.054 0.000 2.348 101 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 101 D C 1.434 177.759 176.300 0.041 0.000 0.970 101 D CA 1.084 55.127 54.000 0.072 0.000 0.889 101 D CB -0.118 40.754 40.800 0.119 0.000 0.912 101 D HN 0.439 nan 8.370 nan 0.000 0.524 102 G N -0.016 108.802 108.800 0.030 0.000 2.260 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.179 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.179 102 G C 0.720 175.628 174.900 0.014 0.000 1.002 102 G CA 0.116 45.229 45.100 0.022 0.000 0.677 102 G HN 0.396 nan 8.290 nan 0.000 0.486 103 N N 0.248 118.947 118.700 -0.001 0.000 2.170 103 N HA 0.387 5.127 4.740 -0.000 0.000 0.222 103 N C 1.385 176.895 175.510 -0.000 0.000 1.218 103 N CA 1.063 54.110 53.050 -0.005 0.000 0.889 103 N CB 0.722 39.185 38.487 -0.039 0.000 1.083 103 N HN 1.147 nan 8.380 nan 0.000 0.520 104 G N 1.761 110.570 108.800 0.016 0.000 2.552 104 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 104 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 104 G C 0.512 175.263 174.900 -0.247 0.000 1.234 104 G CA 0.183 45.298 45.100 0.025 0.000 0.944 104 G HN 0.240 nan 8.290 nan 0.000 0.568 105 M N 1.526 120.698 119.600 -0.713 0.000 2.659 105 M HA 0.036 4.516 4.480 -0.000 0.000 0.243 105 M C 1.951 178.047 176.300 -0.341 0.000 1.111 105 M CA 0.432 55.154 55.300 -0.962 0.000 1.070 105 M CB -0.346 30.775 32.600 -2.464 0.000 1.525 105 M HN 0.475 nan 8.290 nan 0.000 0.517 106 N N 0.886 119.537 118.700 -0.082 0.000 2.520 106 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 106 N C 1.527 177.053 175.510 0.026 0.000 1.068 106 N CA 0.864 54.002 53.050 0.148 0.000 0.911 106 N CB -0.012 38.550 38.487 0.126 0.000 0.961 106 N HN 0.337 nan 8.380 nan 0.000 0.446 107 A N 0.022 122.761 122.820 -0.136 0.000 2.125 107 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 107 A C 0.583 177.948 177.584 -0.365 0.000 1.156 107 A CA 0.477 52.313 52.037 -0.334 0.000 0.671 107 A CB -0.162 18.438 19.000 -0.667 0.000 0.794 107 A HN 0.270 nan 8.150 nan 0.000 0.459 108 W N 0.046 121.316 121.300 -0.050 0.000 2.291 108 W HA 0.386 5.046 4.660 -0.000 0.000 0.312 108 W C 0.635 177.192 176.519 0.064 0.000 1.061 108 W CA -0.921 56.428 57.345 0.007 0.000 1.296 108 W CB 1.147 30.595 29.460 -0.020 0.000 1.223 108 W HN -0.039 nan 8.180 nan 0.000 0.421 109 V N 3.775 123.801 119.914 0.186 0.000 2.332 109 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 109 V C 2.319 178.434 176.094 0.036 0.000 1.055 109 V CA 2.757 65.111 62.300 0.089 0.000 1.038 109 V CB -1.102 30.751 31.823 0.050 0.000 0.651 109 V HN 0.707 nan 8.190 nan 0.000 0.450 110 A N -0.920 121.968 122.820 0.114 0.000 1.940 110 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 110 A C 1.949 179.531 177.584 -0.004 0.000 1.176 110 A CA 2.044 54.123 52.037 0.070 0.000 0.631 110 A CB -0.902 18.253 19.000 0.259 0.000 0.814 110 A HN 0.761 nan 8.150 nan 0.000 0.446 111 W N 0.868 122.142 121.300 -0.043 0.000 2.354 111 W HA -0.181 4.479 4.660 -0.000 0.000 0.315 111 W C 2.357 178.797 176.519 -0.132 0.000 1.206 111 W CA 2.011 59.285 57.345 -0.117 0.000 1.290 111 W CB -0.221 29.142 29.460 -0.162 0.000 1.152 111 W HN 0.239 nan 8.180 nan 0.000 0.489 112 R N 0.112 120.564 120.500 -0.079 0.000 2.103 112 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 112 R C 2.152 178.208 176.300 -0.407 0.000 1.142 112 R CA 1.696 57.636 56.100 -0.268 0.000 0.960 112 R CB -0.540 29.743 30.300 -0.029 0.000 0.858 112 R HN 0.149 nan 8.270 nan 0.000 0.439 113 K N -0.562 119.572 120.400 -0.443 0.000 2.137 113 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 113 K C 1.664 177.935 176.600 -0.548 0.000 1.052 113 K CA 1.101 57.053 56.287 -0.559 0.000 0.961 113 K CB 0.100 32.052 32.500 -0.913 0.000 0.741 113 K HN 0.385 nan 8.250 nan 0.000 0.452 114 H N -1.918 116.901 119.070 -0.420 0.000 2.874 114 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 114 H C 1.551 176.533 175.328 -0.577 0.000 1.007 114 H CA -0.089 55.594 56.048 -0.608 0.000 1.207 114 H CB 0.361 29.500 29.762 -1.037 0.000 1.487 114 H HN 0.083 nan 8.280 nan 0.000 0.505 115 c N -0.126 118.178 118.600 -0.493 0.000 2.683 115 c HA 0.170 4.740 4.570 -0.000 0.000 0.491 115 c C 1.210 174.944 174.090 -0.593 0.000 1.342 115 c CA -0.484 55.563 56.329 -0.469 0.000 2.476 115 c CB 0.812 43.022 42.510 -0.500 0.000 3.150 115 c HN 0.221 nan 8.230 nan 0.000 0.551 116 K N 1.377 121.140 120.400 -1.062 0.000 2.472 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 116 K C 1.085 177.441 176.600 -0.408 0.000 1.028 116 K CA 1.271 56.993 56.287 -0.942 0.000 1.045 116 K CB -0.160 31.633 32.500 -1.178 0.000 0.902 116 K HN 0.655 nan 8.250 nan 0.000 0.478 117 G N 2.541 111.212 108.800 -0.213 0.000 2.148 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 117 G C 0.156 175.008 174.900 -0.080 0.000 0.981 117 G CA 0.712 45.745 45.100 -0.111 0.000 0.670 117 G HN 0.859 nan 8.290 nan 0.000 0.528 118 T N -2.763 111.747 114.554 -0.073 0.000 2.889 118 T HA 0.585 4.935 4.350 -0.000 0.000 0.278 118 T C -0.318 174.406 174.700 0.041 0.000 0.995 118 T CA 0.092 62.184 62.100 -0.013 0.000 0.966 118 T CB 2.119 70.986 68.868 -0.002 0.000 1.237 118 T HN 0.065 nan 8.240 nan 0.000 0.591 119 D N 1.118 121.553 120.400 0.059 0.000 2.374 119 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 119 D C 1.419 177.806 176.300 0.145 0.000 1.229 119 D CA -0.618 53.426 54.000 0.073 0.000 0.895 119 D CB 0.509 41.328 40.800 0.031 0.000 1.046 119 D HN 0.513 nan 8.370 nan 0.000 0.498 120 V N 1.608 121.644 119.914 0.203 0.000 3.461 120 V HA -0.009 4.111 4.120 -0.000 0.000 0.267 120 V C 1.378 177.662 176.094 0.316 0.000 1.186 120 V CA 0.649 63.167 62.300 0.362 0.000 1.154 120 V CB -0.830 31.188 31.823 0.325 0.000 0.802 120 V HN 0.258 nan 8.190 nan 0.000 0.474 121 N N 1.289 120.091 118.700 0.169 0.000 2.223 121 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 121 N C 1.563 177.119 175.510 0.077 0.000 1.016 121 N CA 1.527 54.650 53.050 0.121 0.000 0.863 121 N CB -0.438 38.093 38.487 0.074 0.000 0.983 121 N HN 0.461 nan 8.380 nan 0.000 0.429 122 V N -0.610 119.297 119.914 -0.012 0.000 2.594 122 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 122 V C 1.211 177.178 176.094 -0.212 0.000 1.069 122 V CA 1.168 63.370 62.300 -0.164 0.000 1.082 122 V CB -0.702 30.931 31.823 -0.317 0.000 0.680 122 V HN 0.473 nan 8.190 nan 0.000 0.469 123 W N 0.289 121.648 121.300 0.099 0.000 2.699 123 W HA 0.111 4.771 4.660 -0.000 0.000 0.249 123 W C 1.863 178.441 176.519 0.098 0.000 1.280 123 W CA 0.733 58.151 57.345 0.122 0.000 1.345 123 W CB -0.160 29.397 29.460 0.162 0.000 1.128 123 W HN 0.400 nan 8.180 nan 0.000 0.642 124 I N -2.165 118.533 120.570 0.212 0.000 4.025 124 I HA 0.366 4.536 4.170 -0.000 0.000 0.336 124 I C 0.942 177.105 176.117 0.076 0.000 1.390 124 I CA -0.664 60.721 61.300 0.143 0.000 1.099 124 I CB -0.277 37.805 38.000 0.137 0.000 1.049 124 I HN -0.372 nan 8.210 nan 0.000 0.394 125 R N 2.050 122.575 120.500 0.041 0.000 2.537 125 R HA 0.399 4.739 4.340 -0.000 0.000 0.280 125 R C 1.352 177.660 176.300 0.013 0.000 1.058 125 R CA 1.590 57.697 56.100 0.012 0.000 1.057 125 R CB 0.446 30.731 30.300 -0.025 0.000 0.973 125 R HN 0.521 nan 8.270 nan 0.000 0.438 126 G N 1.891 110.699 108.800 0.012 0.000 2.234 126 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 126 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 126 G C 0.939 175.850 174.900 0.019 0.000 0.987 126 G CA 0.326 45.433 45.100 0.012 0.000 0.625 126 G HN 0.682 nan 8.290 nan 0.000 0.532 127 c N 1.064 119.680 118.600 0.027 0.000 2.481 127 c HA 0.287 4.857 4.570 -0.000 0.000 0.275 127 c C 1.393 175.495 174.090 0.020 0.000 1.419 127 c CA 0.205 56.550 56.329 0.026 0.000 1.773 127 c CB -0.688 41.843 42.510 0.036 0.000 1.862 127 c HN 0.683 nan 8.230 nan 0.000 0.530 128 R N 0.104 120.616 120.500 0.019 0.000 3.079 128 R HA -0.147 4.193 4.340 -0.000 0.000 0.254 128 R C -0.722 175.588 176.300 0.016 0.000 0.900 128 R CA 0.453 56.562 56.100 0.016 0.000 0.641 128 R CB -2.467 27.840 30.300 0.011 0.000 1.307 128 R HN 0.532 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.235 121.223 0.021 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502