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 1mwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFc AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL cLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT cQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.776 176.000 -0.373 0.000 1.003 1 Q CA 0.000 55.307 55.803 -0.826 0.000 1.022 1 Q CB 0.000 28.107 28.738 -1.052 0.000 1.108 2 S N 1.317 116.920 115.700 -0.161 0.000 2.599 2 S HA 0.920 5.390 4.470 0.000 0.000 0.287 2 S C -1.558 173.055 174.600 0.022 0.000 1.105 2 S CA -0.604 57.558 58.200 -0.063 0.000 0.899 2 S CB 2.329 65.520 63.200 -0.015 0.000 1.100 2 S HN 0.712 nan 8.310 nan 0.000 0.482 3 V N 2.342 122.270 119.914 0.024 0.000 3.012 3 V HA 0.881 5.001 4.120 0.000 0.000 0.307 3 V C -1.072 175.062 176.094 0.066 0.000 1.166 3 V CA 0.129 62.471 62.300 0.070 0.000 0.974 3 V CB 2.308 34.150 31.823 0.032 0.000 1.040 3 V HN 1.244 nan 8.190 nan 0.000 0.428 4 T N 2.268 116.873 114.554 0.086 0.000 2.889 4 T HA 0.626 4.976 4.350 0.000 0.000 0.315 4 T C -1.419 173.342 174.700 0.101 0.000 1.291 4 T CA -0.777 61.374 62.100 0.085 0.000 1.028 4 T CB 2.090 70.998 68.868 0.067 0.000 1.235 4 T HN 0.625 nan 8.240 nan 0.000 0.491 5 Q N 2.170 122.031 119.800 0.102 0.000 2.401 5 Q HA 0.324 4.664 4.340 0.000 0.000 0.260 5 Q C -1.807 174.238 176.000 0.076 0.000 1.034 5 Q CA -2.207 53.662 55.803 0.110 0.000 0.737 5 Q CB 2.191 31.014 28.738 0.141 0.000 1.227 5 Q HN 0.558 nan 8.270 nan 0.000 0.488 6 P HA -0.133 nan 4.420 nan 0.000 0.222 6 P C -0.655 176.658 177.300 0.022 0.000 1.147 6 P CA 0.913 64.033 63.100 0.033 0.000 0.790 6 P CB 0.390 32.102 31.700 0.020 0.000 0.780 7 D N -0.438 119.973 120.400 0.019 0.000 2.427 7 D HA 0.384 5.024 4.640 0.000 0.000 0.226 7 D C 1.112 177.423 176.300 0.017 0.000 1.076 7 D CA -0.276 53.729 54.000 0.008 0.000 0.849 7 D CB 1.281 42.074 40.800 -0.013 0.000 1.052 7 D HN -0.091 nan 8.370 nan 0.000 0.515 8 A N 3.931 126.762 122.820 0.019 0.000 1.930 8 A HA -0.057 4.263 4.320 0.000 0.000 0.217 8 A C 0.815 178.406 177.584 0.011 0.000 1.175 8 A CA 1.058 53.107 52.037 0.020 0.000 0.627 8 A CB 0.094 19.108 19.000 0.024 0.000 0.815 8 A HN 0.500 nan 8.150 nan 0.000 0.443 9 R N -1.714 118.791 120.500 0.008 0.000 2.686 9 R HA 0.623 4.964 4.340 0.000 0.000 0.283 9 R C -1.921 174.377 176.300 -0.003 0.000 0.978 9 R CA -0.596 55.507 56.100 0.006 0.000 0.897 9 R CB 2.540 32.849 30.300 0.015 0.000 1.192 9 R HN -0.022 nan 8.270 nan 0.000 0.457 10 V N 1.710 121.619 119.914 -0.007 0.000 2.525 10 V HA 0.388 4.508 4.120 0.000 0.000 0.299 10 V C -0.688 175.402 176.094 -0.007 0.000 1.034 10 V CA -0.667 61.620 62.300 -0.022 0.000 0.863 10 V CB 2.176 33.965 31.823 -0.056 0.000 0.999 10 V HN 0.807 nan 8.190 nan 0.000 0.423 11 T N 4.800 119.354 114.554 0.000 0.000 2.791 11 T HA 0.673 5.023 4.350 0.000 0.000 0.288 11 T C -0.266 174.438 174.700 0.006 0.000 0.999 11 T CA -0.439 61.671 62.100 0.018 0.000 0.952 11 T CB 1.471 70.357 68.868 0.031 0.000 0.938 11 T HN 0.708 nan 8.240 nan 0.000 0.444 12 V N 0.674 120.593 119.914 0.009 0.000 3.126 12 V HA 0.859 4.980 4.120 0.000 0.000 0.314 12 V C -0.147 175.956 176.094 0.015 0.000 1.138 12 V CA -1.021 61.276 62.300 -0.005 0.000 1.034 12 V CB 2.103 33.907 31.823 -0.032 0.000 1.075 12 V HN 0.696 nan 8.190 nan 0.000 0.442 13 S N 0.801 116.499 115.700 -0.003 0.000 2.541 13 S HA 0.409 4.879 4.470 0.000 0.000 0.283 13 S C -0.139 174.463 174.600 0.004 0.000 1.196 13 S CA -0.368 57.838 58.200 0.010 0.000 1.062 13 S CB 1.133 64.320 63.200 -0.022 0.000 1.009 13 S HN 0.999 nan 8.310 nan 0.000 0.502 14 E N 0.870 121.112 120.200 0.070 0.000 2.534 14 E HA 0.220 4.570 4.350 0.000 0.000 0.264 14 E C 1.276 177.864 176.600 -0.021 0.000 0.981 14 E CA 1.105 57.556 56.400 0.085 0.000 0.948 14 E CB -0.063 29.801 29.700 0.273 0.000 0.934 14 E HN 0.902 nan 8.360 nan 0.000 0.459 15 G N 2.015 110.726 108.800 -0.149 0.000 2.205 15 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 15 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 15 G C 0.334 175.139 174.900 -0.158 0.000 0.980 15 G CA 0.308 45.305 45.100 -0.171 0.000 0.632 15 G HN 0.879 nan 8.290 nan 0.000 0.533 16 A N -0.051 122.685 122.820 -0.139 0.000 2.240 16 A HA 0.869 5.189 4.320 0.000 0.000 0.292 16 A C 0.977 178.484 177.584 -0.128 0.000 1.121 16 A CA 0.947 52.915 52.037 -0.116 0.000 0.851 16 A CB 0.602 19.548 19.000 -0.089 0.000 1.167 16 A HN 1.921 nan 8.150 nan 0.000 0.503 17 S N -1.174 114.461 115.700 -0.109 0.000 2.713 17 S HA 0.741 5.211 4.470 0.000 0.000 0.283 17 S C -0.685 173.846 174.600 -0.115 0.000 1.161 17 S CA -0.465 57.666 58.200 -0.115 0.000 0.999 17 S CB 1.105 64.249 63.200 -0.094 0.000 1.039 17 S HN 1.365 nan 8.310 nan 0.000 0.548 18 L N 0.505 121.651 121.223 -0.128 0.000 2.472 18 L HA 0.596 4.936 4.340 0.000 0.000 0.260 18 L C -1.231 175.550 176.870 -0.149 0.000 0.963 18 L CA -0.229 54.528 54.840 -0.138 0.000 0.829 18 L CB 2.142 44.108 42.059 -0.155 0.000 1.348 18 L HN 1.022 nan 8.230 nan 0.000 0.408 19 Q N 3.674 123.380 119.800 -0.156 0.000 2.274 19 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 19 Q C -2.106 173.765 176.000 -0.214 0.000 1.015 19 Q CA -0.711 54.992 55.803 -0.167 0.000 0.775 19 Q CB 1.842 30.514 28.738 -0.110 0.000 1.256 19 Q HN 0.618 nan 8.270 nan 0.000 0.442 20 L N 3.870 124.918 121.223 -0.291 0.000 2.287 20 L HA 0.515 4.855 4.340 0.000 0.000 0.287 20 L C -0.158 176.614 176.870 -0.164 0.000 1.022 20 L CA -0.090 54.585 54.840 -0.276 0.000 0.814 20 L CB 1.478 43.240 42.059 -0.494 0.000 1.217 20 L HN 0.605 nan 8.230 nan 0.000 0.420 21 R N 1.993 122.382 120.500 -0.185 0.000 2.340 21 R HA 0.476 4.817 4.340 0.000 0.000 0.300 21 R C -0.746 175.605 176.300 0.085 0.000 1.069 21 R CA -0.282 55.574 56.100 -0.407 0.000 0.984 21 R CB 1.073 31.128 30.300 -0.408 0.000 1.003 21 R HN 0.600 nan 8.270 nan 0.000 0.459 22 c N 3.782 122.576 118.600 0.323 0.000 2.551 22 c HA 0.429 4.999 4.570 0.000 0.000 0.332 22 c C -1.185 173.157 174.090 0.420 0.000 1.139 22 c CA -0.815 55.764 56.329 0.417 0.000 1.328 22 c CB 0.984 43.793 42.510 0.499 0.000 1.903 22 c HN 0.733 nan 8.230 nan 0.000 0.459 23 K N 4.444 124.995 120.400 0.251 0.000 2.259 23 K HA 0.554 4.874 4.320 0.000 0.000 0.252 23 K C -1.372 175.317 176.600 0.149 0.000 0.936 23 K CA -0.321 56.056 56.287 0.150 0.000 0.810 23 K CB 2.178 34.724 32.500 0.076 0.000 1.143 23 K HN 0.800 nan 8.250 nan 0.000 0.427 24 Y N -2.102 118.250 120.300 0.086 0.000 2.499 24 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 24 Y C -0.570 175.368 175.900 0.064 0.000 0.987 24 Y CA -1.055 57.078 58.100 0.055 0.000 1.044 24 Y CB 1.917 40.407 38.460 0.050 0.000 1.245 24 Y HN 0.389 nan 8.280 nan 0.000 0.461 25 S N 3.228 119.055 115.700 0.211 0.000 2.454 25 S HA 0.752 5.222 4.470 0.000 0.000 0.306 25 S C -2.125 172.706 174.600 0.385 0.000 1.100 25 S CA -0.340 57.961 58.200 0.168 0.000 1.087 25 S CB 0.457 63.710 63.200 0.088 0.000 1.019 25 S HN 0.694 nan 8.310 nan 0.000 0.480 26 Y N 1.957 122.375 120.300 0.197 0.000 2.458 26 Y HA 0.171 4.722 4.550 0.000 0.000 0.330 26 Y C 0.636 176.636 175.900 0.166 0.000 1.292 26 Y CA -0.730 57.472 58.100 0.170 0.000 1.262 26 Y CB 0.505 39.077 38.460 0.186 0.000 1.324 26 Y HN 0.587 nan 8.280 nan 0.000 0.468 27 S N 2.423 117.965 115.700 -0.263 0.000 2.453 27 S HA 0.442 4.913 4.470 0.000 0.000 0.231 27 S C 0.711 175.130 174.600 -0.303 0.000 1.005 27 S CA 0.801 58.863 58.200 -0.229 0.000 0.949 27 S CB 0.090 63.197 63.200 -0.154 0.000 0.774 27 S HN 0.919 nan 8.310 nan 0.000 0.510 28 A N 0.848 123.284 122.820 -0.641 0.000 2.858 28 A HA 0.748 5.068 4.320 0.000 0.000 0.232 28 A C -0.222 177.354 177.584 -0.013 0.000 1.258 28 A CA -0.648 51.212 52.037 -0.296 0.000 0.909 28 A CB 0.161 18.978 19.000 -0.305 0.000 1.491 28 A HN 0.205 nan 8.150 nan 0.000 0.472 29 T N 2.902 117.510 114.554 0.089 0.000 2.743 29 T HA 0.555 4.906 4.350 0.000 0.000 0.293 29 T C -2.295 172.488 174.700 0.139 0.000 0.945 29 T CA -0.573 61.630 62.100 0.172 0.000 1.030 29 T CB 0.854 69.796 68.868 0.125 0.000 0.912 29 T HN 0.541 nan 8.240 nan 0.000 0.483 30 P HA 0.391 nan 4.420 nan 0.000 0.284 30 P C -1.124 176.085 177.300 -0.151 0.000 1.287 30 P CA -0.773 62.266 63.100 -0.103 0.000 0.824 30 P CB 0.913 32.403 31.700 -0.351 0.000 1.180 31 Y N -0.371 119.786 120.300 -0.238 0.000 2.309 31 Y HA 0.384 4.934 4.550 0.000 0.000 0.327 31 Y C 0.734 176.267 175.900 -0.612 0.000 1.172 31 Y CA -0.407 57.473 58.100 -0.366 0.000 1.280 31 Y CB 0.218 38.566 38.460 -0.186 0.000 1.234 31 Y HN 0.117 nan 8.280 nan 0.000 0.512 32 L N 3.693 124.464 121.223 -0.752 0.000 2.381 32 L HA 0.635 4.975 4.340 0.000 0.000 0.268 32 L C -1.265 175.057 176.870 -0.914 0.000 0.997 32 L CA -0.602 53.736 54.840 -0.838 0.000 0.818 32 L CB 1.760 43.065 42.059 -1.257 0.000 1.310 32 L HN 0.363 nan 8.230 nan 0.000 0.416 33 F N -0.297 119.635 119.950 -0.030 0.000 2.613 33 F HA 0.519 5.046 4.527 0.000 0.000 0.310 33 F C -1.120 174.751 175.800 0.118 0.000 1.085 33 F CA -0.764 57.307 58.000 0.118 0.000 0.945 33 F CB 1.668 40.745 39.000 0.128 0.000 1.298 33 F HN 0.272 nan 8.300 nan 0.000 0.455 34 W N 1.486 123.029 121.300 0.405 0.000 2.781 34 W HA 0.652 5.312 4.660 0.000 0.000 0.333 34 W C -1.597 175.016 176.519 0.158 0.000 1.047 34 W CA -0.522 57.011 57.345 0.314 0.000 1.236 34 W CB 1.689 31.239 29.460 0.149 0.000 1.394 34 W HN 0.325 nan 8.180 nan 0.000 0.466 35 Y N 1.664 122.274 120.300 0.517 0.000 2.570 35 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 35 Y C -0.073 175.968 175.900 0.235 0.000 1.014 35 Y CA -1.315 56.989 58.100 0.341 0.000 1.063 35 Y CB 1.683 40.347 38.460 0.340 0.000 1.272 35 Y HN -0.030 nan 8.280 nan 0.000 0.477 36 V N 1.519 121.549 119.914 0.194 0.000 2.628 36 V HA 0.475 4.595 4.120 0.000 0.000 0.306 36 V C -0.895 175.158 176.094 -0.068 0.000 1.045 36 V CA -1.033 61.143 62.300 -0.206 0.000 0.905 36 V CB 1.697 33.291 31.823 -0.382 0.000 0.997 36 V HN 0.727 nan 8.190 nan 0.000 0.436 37 Q N 2.461 122.130 119.800 -0.219 0.000 2.339 37 Q HA 0.486 4.826 4.340 0.000 0.000 0.268 37 Q C -1.821 174.011 176.000 -0.280 0.000 1.027 37 Q CA -0.532 55.228 55.803 -0.073 0.000 0.759 37 Q CB 1.381 30.201 28.738 0.136 0.000 1.244 37 Q HN 0.723 nan 8.270 nan 0.000 0.464 38 Y N 3.974 124.238 120.300 -0.060 0.000 2.298 38 Y HA 0.183 4.733 4.550 0.000 0.000 0.329 38 Y C -1.242 174.637 175.900 -0.035 0.000 1.293 38 Y CA -1.373 56.686 58.100 -0.068 0.000 1.388 38 Y CB 0.375 38.794 38.460 -0.067 0.000 1.309 38 Y HN 0.696 nan 8.280 nan 0.000 0.544 39 P HA -0.362 nan 4.420 nan 0.000 0.221 39 P C 0.787 178.119 177.300 0.053 0.000 0.967 39 P CA 2.118 65.258 63.100 0.067 0.000 1.038 39 P CB 0.157 31.905 31.700 0.081 0.000 0.731 40 R N -0.304 120.229 120.500 0.055 0.000 2.776 40 R HA 0.139 4.479 4.340 0.000 0.000 0.391 40 R C 0.167 176.484 176.300 0.029 0.000 1.116 40 R CA 0.065 56.186 56.100 0.036 0.000 1.056 40 R CB -0.037 30.281 30.300 0.029 0.000 1.369 40 R HN 0.463 nan 8.270 nan 0.000 0.590 41 Q N -1.758 118.064 119.800 0.037 0.000 2.882 41 Q HA 0.583 4.923 4.340 0.000 0.000 0.315 41 Q C -0.134 175.873 176.000 0.012 0.000 1.004 41 Q CA -1.079 54.740 55.803 0.027 0.000 0.777 41 Q CB 0.872 29.637 28.738 0.045 0.000 1.506 41 Q HN 0.041 nan 8.270 nan 0.000 0.489 42 G N 0.124 108.924 108.800 0.000 0.000 2.516 42 G HA2 0.430 4.390 3.960 0.000 0.000 0.276 42 G HA3 0.430 4.390 3.960 0.000 0.000 0.276 42 G C -0.680 174.222 174.900 0.004 0.000 1.390 42 G CA -0.667 44.413 45.100 -0.034 0.000 1.050 42 G HN 0.247 nan 8.290 nan 0.000 0.519 43 L N -0.136 121.071 121.223 -0.027 0.000 2.379 43 L HA 0.412 4.752 4.340 0.000 0.000 0.269 43 L C 0.290 177.305 176.870 0.241 0.000 1.084 43 L CA -0.207 54.684 54.840 0.085 0.000 0.802 43 L CB 1.598 43.609 42.059 -0.080 0.000 1.175 43 L HN 0.380 nan 8.230 nan 0.000 0.448 44 Q N 1.756 121.768 119.800 0.354 0.000 2.347 44 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 44 Q C -1.173 174.961 176.000 0.222 0.000 1.064 44 Q CA -1.099 54.874 55.803 0.284 0.000 0.800 44 Q CB 2.931 31.774 28.738 0.174 0.000 1.304 44 Q HN 0.399 nan 8.270 nan 0.000 0.438 45 L N 2.202 123.405 121.223 -0.033 0.000 2.426 45 L HA 0.121 4.461 4.340 0.000 0.000 0.271 45 L C 0.268 177.067 176.870 -0.118 0.000 1.169 45 L CA 0.592 55.185 54.840 -0.412 0.000 0.836 45 L CB 0.264 42.095 42.059 -0.379 0.000 1.112 45 L HN 0.780 nan 8.230 nan 0.000 0.465 46 L N 4.312 125.488 121.223 -0.079 0.000 2.362 46 L HA 0.269 4.610 4.340 0.000 0.000 0.204 46 L C -0.634 176.274 176.870 0.063 0.000 1.060 46 L CA 0.069 54.921 54.840 0.020 0.000 0.827 46 L CB 0.117 42.157 42.059 -0.031 0.000 1.027 46 L HN 0.642 nan 8.230 nan 0.000 0.474 47 L N -2.685 118.591 121.223 0.088 0.000 3.020 47 L HA 0.485 4.825 4.340 0.000 0.000 0.273 47 L C -1.353 175.616 176.870 0.164 0.000 1.018 47 L CA -1.121 53.790 54.840 0.118 0.000 0.950 47 L CB 1.433 43.590 42.059 0.162 0.000 1.510 47 L HN 0.003 nan 8.230 nan 0.000 0.404 48 K N -0.554 119.883 120.400 0.062 0.000 2.509 48 K HA 0.808 5.128 4.320 0.000 0.000 0.266 48 K C -1.942 174.552 176.600 -0.177 0.000 0.987 48 K CA -0.912 55.299 56.287 -0.128 0.000 0.868 48 K CB 2.522 34.814 32.500 -0.348 0.000 1.421 48 K HN 0.710 nan 8.250 nan 0.000 0.444 49 Y N 0.812 120.775 120.300 -0.563 0.000 2.386 49 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 49 Y C -0.954 174.606 175.900 -0.567 0.000 1.002 49 Y CA -0.685 57.126 58.100 -0.481 0.000 1.068 49 Y CB 1.367 39.565 38.460 -0.436 0.000 1.203 49 Y HN 0.759 nan 8.280 nan 0.000 0.443 50 Y N 2.644 122.355 120.300 -0.982 0.000 2.576 50 Y HA 0.253 4.803 4.550 0.000 0.000 0.282 50 Y C 0.966 176.336 175.900 -0.885 0.000 1.139 50 Y CA 0.330 57.937 58.100 -0.821 0.000 1.265 50 Y CB 1.030 39.094 38.460 -0.660 0.000 1.376 50 Y HN 0.586 nan 8.280 nan 0.000 0.511 51 S N -1.118 114.042 115.700 -0.899 0.000 2.655 51 S HA 0.627 5.097 4.470 0.000 0.000 0.266 51 S C -0.252 174.090 174.600 -0.431 0.000 1.149 51 S CA -0.202 57.585 58.200 -0.689 0.000 0.818 51 S CB 1.247 64.301 63.200 -0.243 0.000 1.130 51 S HN 0.933 nan 8.310 nan 0.000 0.476 52 G N 1.210 109.960 108.800 -0.083 0.000 2.499 52 G HA2 -0.029 3.931 3.960 0.000 0.000 0.232 52 G HA3 -0.029 3.931 3.960 0.000 0.000 0.232 52 G C -0.590 174.448 174.900 0.231 0.000 1.251 52 G CA 0.183 45.320 45.100 0.062 0.000 0.917 52 G HN 1.336 nan 8.290 nan 0.000 0.580 53 D N 2.207 122.719 120.400 0.186 0.000 2.662 53 D HA 0.117 4.757 4.640 0.000 0.000 0.233 53 D C 0.079 176.560 176.300 0.301 0.000 1.129 53 D CA -0.262 53.858 54.000 0.199 0.000 0.851 53 D CB 1.069 41.951 40.800 0.136 0.000 1.152 53 D HN 0.181 nan 8.370 nan 0.000 0.507 54 P HA -0.078 nan 4.420 nan 0.000 0.229 54 P C 0.475 177.836 177.300 0.102 0.000 1.160 54 P CA 0.363 63.529 63.100 0.110 0.000 0.777 54 P CB 0.054 31.861 31.700 0.178 0.000 0.814 55 V N -0.607 119.380 119.914 0.121 0.000 2.348 55 V HA 0.500 4.620 4.120 0.000 0.000 0.270 55 V C -0.066 176.102 176.094 0.124 0.000 1.037 55 V CA -1.195 61.165 62.300 0.099 0.000 0.872 55 V CB 0.905 32.768 31.823 0.066 0.000 1.002 55 V HN -0.058 nan 8.190 nan 0.000 0.464 56 V N 3.666 123.666 119.914 0.143 0.000 2.555 56 V HA 0.625 4.746 4.120 0.000 0.000 0.302 56 V C -0.353 175.799 176.094 0.096 0.000 1.038 56 V CA -0.441 61.945 62.300 0.144 0.000 0.887 56 V CB 1.750 33.704 31.823 0.218 0.000 0.991 56 V HN 0.982 nan 8.190 nan 0.000 0.434 57 Q N 3.572 123.418 119.800 0.076 0.000 2.257 57 Q HA 0.664 5.004 4.340 0.000 0.000 0.255 57 Q C 0.228 176.274 176.000 0.077 0.000 0.920 57 Q CA 0.004 55.845 55.803 0.063 0.000 0.927 57 Q CB 2.071 30.836 28.738 0.046 0.000 1.229 57 Q HN 1.099 nan 8.270 nan 0.000 0.433 58 G N 0.473 109.333 108.800 0.101 0.000 3.119 58 G HA2 0.543 4.503 3.960 0.000 0.000 0.206 58 G HA3 0.543 4.503 3.960 0.000 0.000 0.206 58 G C -0.370 174.613 174.900 0.138 0.000 1.313 58 G CA -0.583 44.589 45.100 0.120 0.000 1.010 58 G HN 0.521 nan 8.290 nan 0.000 0.578 59 V N -1.389 118.625 119.914 0.167 0.000 2.811 59 V HA 0.387 4.507 4.120 0.000 0.000 0.302 59 V C 0.755 177.007 176.094 0.264 0.000 1.063 59 V CA -0.386 62.019 62.300 0.174 0.000 1.088 59 V CB 1.013 32.929 31.823 0.154 0.000 0.982 59 V HN 0.844 nan 8.190 nan 0.000 0.485 60 N N 2.547 121.340 118.700 0.156 0.000 2.688 60 N HA -0.193 4.547 4.740 0.000 0.000 0.258 60 N C 1.124 176.575 175.510 -0.100 0.000 1.016 60 N CA 1.741 54.844 53.050 0.087 0.000 0.747 60 N CB -1.281 37.316 38.487 0.185 0.000 0.895 60 N HN 2.232 nan 8.380 nan 0.000 0.543 61 G N -1.185 107.564 108.800 -0.085 0.000 2.168 61 G HA2 -0.342 3.619 3.960 0.000 0.000 0.263 61 G HA3 -0.342 3.619 3.960 0.000 0.000 0.263 61 G C 0.244 174.982 174.900 -0.269 0.000 0.977 61 G CA 0.532 45.520 45.100 -0.187 0.000 0.659 61 G HN 0.485 nan 8.290 nan 0.000 0.533 62 F N 1.316 121.256 119.950 -0.018 0.000 2.375 62 F HA 0.577 5.104 4.527 0.000 0.000 0.333 62 F C 0.859 176.617 175.800 -0.070 0.000 1.104 62 F CA 0.359 58.321 58.000 -0.062 0.000 1.149 62 F CB 1.079 40.056 39.000 -0.039 0.000 1.190 62 F HN 0.434 nan 8.300 nan 0.000 0.533 63 E N 1.564 121.823 120.200 0.098 0.000 2.380 63 E HA 0.769 5.120 4.350 0.000 0.000 0.281 63 E C -2.064 174.478 176.600 -0.097 0.000 0.999 63 E CA -1.257 55.150 56.400 0.011 0.000 0.800 63 E CB 1.665 31.366 29.700 0.003 0.000 1.228 63 E HN 0.638 nan 8.360 nan 0.000 0.436 64 A N 1.578 124.324 122.820 -0.123 0.000 2.485 64 A HA 0.749 5.070 4.320 0.000 0.000 0.292 64 A C -1.259 176.247 177.584 -0.130 0.000 1.147 64 A CA -0.657 51.208 52.037 -0.288 0.000 0.750 64 A CB 2.077 20.627 19.000 -0.750 0.000 1.331 64 A HN 0.690 nan 8.150 nan 0.000 0.419 65 E N 0.499 120.629 120.200 -0.117 0.000 2.265 65 E HA 0.442 4.792 4.350 0.000 0.000 0.262 65 E C -1.775 174.938 176.600 0.188 0.000 0.889 65 E CA -0.487 55.941 56.400 0.048 0.000 0.789 65 E CB 1.081 30.784 29.700 0.005 0.000 1.221 65 E HN 0.569 nan 8.360 nan 0.000 0.414 66 F N 4.106 124.117 119.950 0.102 0.000 2.467 66 F HA 0.318 4.845 4.527 0.000 0.000 0.362 66 F C -0.424 175.366 175.800 -0.017 0.000 1.090 66 F CA 0.019 58.056 58.000 0.062 0.000 1.202 66 F CB 1.302 39.976 39.000 -0.544 0.000 1.113 66 F HN 0.267 nan 8.300 nan 0.000 0.541 67 S N 6.753 122.106 115.700 -0.577 0.000 2.667 67 S HA 0.216 4.686 4.470 0.000 0.000 0.304 67 S C 0.799 174.938 174.600 -0.768 0.000 1.135 67 S CA -0.816 57.053 58.200 -0.551 0.000 1.125 67 S CB 0.915 63.930 63.200 -0.309 0.000 0.996 67 S HN 0.995 nan 8.310 nan 0.000 0.474 68 K N 3.180 123.079 120.400 -0.835 0.000 2.026 68 K HA -0.091 4.229 4.320 0.000 0.000 0.208 68 K C 1.887 178.354 176.600 -0.221 0.000 1.048 68 K CA 2.008 58.033 56.287 -0.437 0.000 0.929 68 K CB -0.299 32.163 32.500 -0.063 0.000 0.713 68 K HN 0.661 nan 8.250 nan 0.000 0.439 69 S N 1.691 117.285 115.700 -0.177 0.000 2.444 69 S HA -0.184 4.286 4.470 0.000 0.000 0.225 69 S C 1.476 175.983 174.600 -0.155 0.000 1.042 69 S CA 1.935 60.062 58.200 -0.122 0.000 1.132 69 S CB -0.800 62.343 63.200 -0.096 0.000 1.099 69 S HN 0.437 nan 8.310 nan 0.000 0.417 70 N N 1.222 119.814 118.700 -0.180 0.000 2.519 70 N HA 0.030 4.770 4.740 0.000 0.000 0.186 70 N C 0.457 175.814 175.510 -0.256 0.000 1.062 70 N CA 0.741 53.684 53.050 -0.179 0.000 0.910 70 N CB -0.448 37.937 38.487 -0.169 0.000 0.958 70 N HN 0.368 nan 8.380 nan 0.000 0.445 71 S N -0.848 114.633 115.700 -0.365 0.000 3.706 71 S HA -0.183 4.287 4.470 0.000 0.000 0.363 71 S C -0.200 174.034 174.600 -0.610 0.000 0.999 71 S CA 0.514 58.304 58.200 -0.684 0.000 1.143 71 S CB -1.700 61.132 63.200 -0.614 0.000 0.902 71 S HN 0.631 nan 8.310 nan 0.000 0.476 72 S N 0.245 115.772 115.700 -0.289 0.000 2.667 72 S HA 0.876 5.346 4.470 0.000 0.000 0.292 72 S C -0.893 173.804 174.600 0.162 0.000 1.126 72 S CA -0.799 57.350 58.200 -0.084 0.000 0.881 72 S CB 2.005 64.948 63.200 -0.428 0.000 1.132 72 S HN 0.757 nan 8.310 nan 0.000 0.492 73 F N 1.833 121.865 119.950 0.137 0.000 2.706 73 F HA 0.341 4.868 4.527 0.000 0.000 0.365 73 F C -0.781 175.374 175.800 0.592 0.000 1.469 73 F CA -0.492 57.684 58.000 0.294 0.000 1.110 73 F CB 0.032 39.242 39.000 0.350 0.000 1.893 73 F HN 0.699 nan 8.300 nan 0.000 0.573 74 H N 2.073 121.235 119.070 0.153 0.000 2.732 74 H HA 0.352 4.908 4.556 0.000 0.000 0.351 74 H C -0.309 174.894 175.328 -0.207 0.000 1.090 74 H CA -0.139 55.944 56.048 0.057 0.000 1.431 74 H CB 1.299 31.067 29.762 0.009 0.000 1.447 74 H HN 0.462 nan 8.280 nan 0.000 0.582 75 L N 3.206 124.229 121.223 -0.334 0.000 2.325 75 L HA 0.452 4.792 4.340 0.000 0.000 0.279 75 L C -0.194 176.464 176.870 -0.353 0.000 1.054 75 L CA -0.198 54.239 54.840 -0.672 0.000 0.804 75 L CB 0.593 41.734 42.059 -1.530 0.000 1.200 75 L HN 0.625 nan 8.230 nan 0.000 0.436 76 R N 3.311 123.687 120.500 -0.207 0.000 2.774 76 R HA 0.610 4.950 4.340 0.000 0.000 0.272 76 R C -1.486 174.751 176.300 -0.105 0.000 1.000 76 R CA -1.131 54.890 56.100 -0.132 0.000 0.906 76 R CB 2.222 32.459 30.300 -0.106 0.000 1.227 76 R HN 0.507 nan 8.270 nan 0.000 0.468 77 K N 0.386 120.681 120.400 -0.175 0.000 2.565 77 K HA 0.372 4.692 4.320 0.000 0.000 0.251 77 K C -0.077 176.400 176.600 -0.205 0.000 0.956 77 K CA -0.239 55.876 56.287 -0.286 0.000 0.809 77 K CB 1.838 34.010 32.500 -0.546 0.000 1.267 77 K HN 0.693 nan 8.250 nan 0.000 0.438 78 A N 2.292 125.010 122.820 -0.169 0.000 1.883 78 A HA -0.044 4.276 4.320 0.000 0.000 0.217 78 A C 0.755 178.254 177.584 -0.142 0.000 1.186 78 A CA 1.704 53.665 52.037 -0.127 0.000 0.624 78 A CB -0.129 18.815 19.000 -0.094 0.000 0.822 78 A HN 0.464 nan 8.150 nan 0.000 0.444 79 S N -0.717 114.882 115.700 -0.169 0.000 2.789 79 S HA 0.505 4.975 4.470 0.000 0.000 0.286 79 S C -0.629 173.786 174.600 -0.307 0.000 1.153 79 S CA -0.231 57.841 58.200 -0.213 0.000 1.084 79 S CB 0.829 63.937 63.200 -0.152 0.000 1.036 79 S HN 1.010 nan 8.310 nan 0.000 0.484 80 V N 3.263 122.980 119.914 -0.329 0.000 2.713 80 V HA 0.805 4.925 4.120 0.000 0.000 0.307 80 V C -0.614 175.233 176.094 -0.412 0.000 1.052 80 V CA -0.377 61.764 62.300 -0.266 0.000 0.967 80 V CB 1.059 32.807 31.823 -0.125 0.000 1.019 80 V HN 0.929 nan 8.190 nan 0.000 0.459 81 H N 0.680 119.796 119.070 0.078 0.000 2.927 81 H HA 0.399 4.955 4.556 0.000 0.000 0.316 81 H C -0.042 175.417 175.328 0.220 0.000 1.403 81 H CA -0.011 56.128 56.048 0.150 0.000 1.288 81 H CB 0.528 30.375 29.762 0.143 0.000 1.944 81 H HN 0.799 nan 8.280 nan 0.000 0.629 82 W N 1.644 123.065 121.300 0.202 0.000 2.290 82 W HA -0.290 4.370 4.660 0.000 0.000 0.323 82 W C 2.216 178.832 176.519 0.162 0.000 1.260 82 W CA 2.959 60.388 57.345 0.139 0.000 1.266 82 W CB -0.893 28.625 29.460 0.095 0.000 1.149 82 W HN 0.623 nan 8.180 nan 0.000 0.482 83 S N -0.691 115.032 115.700 0.038 0.000 2.493 83 S HA -0.209 4.261 4.470 0.000 0.000 0.243 83 S C 1.309 175.972 174.600 0.106 0.000 0.991 83 S CA 1.552 59.681 58.200 -0.117 0.000 0.957 83 S CB -0.650 62.533 63.200 -0.028 0.000 0.756 83 S HN 0.353 nan 8.310 nan 0.000 0.521 84 D N 1.672 122.180 120.400 0.181 0.000 2.363 84 D HA 0.096 4.736 4.640 0.000 0.000 0.220 84 D C -0.004 176.449 176.300 0.255 0.000 0.994 84 D CA 0.269 54.453 54.000 0.307 0.000 0.890 84 D CB -0.048 40.917 40.800 0.276 0.000 0.906 84 D HN 0.352 nan 8.370 nan 0.000 0.530 85 S N 0.663 116.424 115.700 0.100 0.000 2.544 85 S HA 0.382 4.852 4.470 0.000 0.000 0.290 85 S C 0.418 174.973 174.600 -0.075 0.000 1.276 85 S CA -0.129 58.097 58.200 0.044 0.000 1.075 85 S CB 1.077 64.256 63.200 -0.036 0.000 0.849 85 S HN 0.393 nan 8.310 nan 0.000 0.494 86 A N 3.094 125.855 122.820 -0.098 0.000 2.375 86 A HA 0.563 4.884 4.320 0.000 0.000 0.299 86 A C -1.654 175.760 177.584 -0.284 0.000 1.044 86 A CA -0.755 51.026 52.037 -0.427 0.000 0.585 86 A CB 0.468 18.780 19.000 -1.147 0.000 1.438 86 A HN 0.565 nan 8.150 nan 0.000 0.574 87 V N 0.873 120.517 119.914 -0.450 0.000 2.417 87 V HA 0.569 4.689 4.120 0.000 0.000 0.291 87 V C -1.388 174.380 176.094 -0.543 0.000 1.024 87 V CA -0.255 61.836 62.300 -0.348 0.000 0.861 87 V CB 0.864 32.514 31.823 -0.289 0.000 0.985 87 V HN 0.647 nan 8.190 nan 0.000 0.436 88 Y N 4.320 124.416 120.300 -0.339 0.000 2.341 88 Y HA 0.682 5.233 4.550 0.000 0.000 0.337 88 Y C -0.343 175.484 175.900 -0.120 0.000 1.014 88 Y CA -0.910 57.124 58.100 -0.110 0.000 1.111 88 Y CB 1.445 39.894 38.460 -0.019 0.000 1.194 88 Y HN 0.487 nan 8.280 nan 0.000 0.462 89 F N 1.646 121.905 119.950 0.515 0.000 2.495 89 F HA 0.530 5.057 4.527 0.000 0.000 0.327 89 F C -0.056 175.811 175.800 0.112 0.000 1.103 89 F CA -1.024 57.189 58.000 0.354 0.000 0.949 89 F CB 1.289 40.472 39.000 0.305 0.000 1.142 89 F HN 0.440 nan 8.300 nan 0.000 0.457 90 c N 2.862 121.384 118.600 -0.130 0.000 2.366 90 c HA 0.964 5.534 4.570 0.000 0.000 0.345 90 c C -0.173 173.819 174.090 -0.162 0.000 1.209 90 c CA -0.083 55.806 56.329 -0.733 0.000 2.050 90 c CB -0.174 41.831 42.510 -0.843 0.000 2.359 90 c HN 0.972 nan 8.230 nan 0.000 0.527 91 A N 3.497 126.216 122.820 -0.168 0.000 2.569 91 A HA 0.897 5.217 4.320 0.000 0.000 0.290 91 A C -1.303 176.249 177.584 -0.054 0.000 1.136 91 A CA -0.449 51.422 52.037 -0.276 0.000 0.710 91 A CB 1.529 20.110 19.000 -0.699 0.000 1.303 91 A HN 1.600 nan 8.150 nan 0.000 0.413 92 V N -0.482 119.364 119.914 -0.114 0.000 3.178 92 V HA 0.868 4.988 4.120 0.000 0.000 0.302 92 V C -0.523 175.550 176.094 -0.035 0.000 1.262 92 V CA 0.382 62.660 62.300 -0.036 0.000 1.030 92 V CB 2.252 33.972 31.823 -0.171 0.000 1.074 92 V HN 1.632 nan 8.190 nan 0.000 0.438 100 F N 2.223 122.143 119.950 -0.050 0.000 2.015 100 F HA 0.088 4.615 4.527 0.000 0.000 0.297 100 F C 2.231 178.005 175.800 -0.043 0.000 1.141 100 F CA 1.094 59.091 58.000 -0.006 0.000 1.192 100 F CB -0.219 38.784 39.000 0.006 0.000 0.957 100 F HN 0.383 nan 8.300 nan 0.000 0.491 101 A N -0.426 122.504 122.820 0.183 0.000 2.252 101 A HA 0.323 4.643 4.320 0.000 0.000 0.305 101 A C 0.929 178.532 177.584 0.031 0.000 1.097 101 A CA -0.219 51.866 52.037 0.080 0.000 0.849 101 A CB 0.728 19.767 19.000 0.066 0.000 1.142 101 A HN 0.186 nan 8.150 nan 0.000 0.499 102 S N -0.040 115.679 115.700 0.032 0.000 2.558 102 S HA 0.280 4.750 4.470 0.000 0.000 0.217 102 S C 0.968 175.584 174.600 0.026 0.000 0.975 102 S CA 0.452 58.679 58.200 0.045 0.000 0.912 102 S CB -0.295 62.931 63.200 0.042 0.000 0.776 102 S HN 1.009 nan 8.310 nan 0.000 0.526 103 A N 1.439 124.259 122.820 -0.001 0.000 2.287 103 A HA 0.672 4.992 4.320 0.000 0.000 0.273 103 A C -0.181 177.355 177.584 -0.080 0.000 1.091 103 A CA -0.491 51.528 52.037 -0.031 0.000 0.817 103 A CB 0.285 19.274 19.000 -0.019 0.000 1.069 103 A HN 0.389 nan 8.150 nan 0.000 0.492 104 L N 0.739 121.875 121.223 -0.146 0.000 2.309 104 L HA 0.440 4.780 4.340 0.000 0.000 0.282 104 L C -0.086 176.601 176.870 -0.306 0.000 1.036 104 L CA -0.493 54.155 54.840 -0.320 0.000 0.806 104 L CB 1.635 43.291 42.059 -0.671 0.000 1.220 104 L HN 0.632 nan 8.230 nan 0.000 0.429 105 T N 2.137 116.499 114.554 -0.321 0.000 2.767 105 T HA 0.532 4.882 4.350 0.000 0.000 0.288 105 T C -0.472 174.037 174.700 -0.319 0.000 0.963 105 T CA -0.171 61.809 62.100 -0.199 0.000 1.019 105 T CB 0.515 69.289 68.868 -0.156 0.000 0.923 105 T HN 0.106 nan 8.240 nan 0.000 0.468 106 F N 1.250 121.144 119.950 -0.094 0.000 2.458 106 F HA 0.600 5.127 4.527 0.000 0.000 0.330 106 F C 1.215 177.014 175.800 -0.002 0.000 1.082 106 F CA -0.640 57.314 58.000 -0.076 0.000 0.995 106 F CB 1.181 40.063 39.000 -0.197 0.000 1.170 106 F HN 0.670 nan 8.300 nan 0.000 0.478 107 G N 0.198 109.147 108.800 0.249 0.000 2.599 107 G HA2 0.301 4.261 3.960 0.000 0.000 0.264 107 G HA3 0.301 4.261 3.960 0.000 0.000 0.264 107 G C 0.682 175.776 174.900 0.324 0.000 1.200 107 G CA -0.133 45.097 45.100 0.217 0.000 0.896 107 G HN 0.742 nan 8.290 nan 0.000 0.536 108 S N -0.625 115.217 115.700 0.238 0.000 2.419 108 S HA 0.305 4.775 4.470 0.000 0.000 0.233 108 S C 1.346 176.154 174.600 0.347 0.000 1.016 108 S CA 0.693 59.044 58.200 0.251 0.000 0.974 108 S CB -0.588 62.700 63.200 0.146 0.000 0.786 108 S HN 2.363 nan 8.310 nan 0.000 0.492 109 G N -0.423 108.514 108.800 0.229 0.000 2.650 109 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 109 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 109 G C -0.777 174.065 174.900 -0.097 0.000 1.205 109 G CA -0.612 44.411 45.100 -0.127 0.000 0.781 109 G HN 0.422 nan 8.290 nan 0.000 0.648 110 T N 1.676 116.152 114.554 -0.130 0.000 2.815 110 T HA 0.512 4.863 4.350 0.000 0.000 0.289 110 T C 0.218 174.900 174.700 -0.030 0.000 1.000 110 T CA -0.607 61.476 62.100 -0.028 0.000 0.958 110 T CB 1.622 70.514 68.868 0.040 0.000 0.944 110 T HN 0.706 nan 8.240 nan 0.000 0.442 111 K N 3.394 123.778 120.400 -0.025 0.000 2.312 111 K HA 0.456 4.776 4.320 0.000 0.000 0.287 111 K C -0.771 175.850 176.600 0.035 0.000 1.062 111 K CA -0.441 55.845 56.287 -0.002 0.000 0.934 111 K CB 0.514 33.011 32.500 -0.004 0.000 1.027 111 K HN 0.328 nan 8.250 nan 0.000 0.478 112 V N 6.561 126.527 119.914 0.087 0.000 2.370 112 V HA 0.297 4.417 4.120 0.000 0.000 0.279 112 V C -0.313 175.828 176.094 0.079 0.000 1.029 112 V CA -0.799 61.541 62.300 0.067 0.000 0.870 112 V CB 1.105 32.967 31.823 0.065 0.000 0.984 112 V HN 0.644 nan 8.190 nan 0.000 0.451 113 I N 5.644 126.253 120.570 0.066 0.000 2.354 113 I HA 0.367 4.537 4.170 0.000 0.000 0.286 113 I C -0.200 175.980 176.117 0.104 0.000 1.007 113 I CA -0.124 61.234 61.300 0.097 0.000 1.167 113 I CB 1.828 39.882 38.000 0.090 0.000 1.320 113 I HN 0.411 nan 8.210 nan 0.000 0.458 114 V N 8.138 128.144 119.914 0.152 0.000 2.347 114 V HA 0.494 4.614 4.120 0.000 0.000 0.280 114 V C -0.228 175.994 176.094 0.214 0.000 1.021 114 V CA -0.592 61.801 62.300 0.154 0.000 0.847 114 V CB 1.110 33.021 31.823 0.146 0.000 0.990 114 V HN 0.526 nan 8.190 nan 0.000 0.444 115 L N 10.435 131.742 121.223 0.141 0.000 2.433 115 L HA 0.375 4.716 4.340 0.000 0.000 0.275 115 L C -1.866 175.075 176.870 0.118 0.000 1.128 115 L CA -1.358 53.551 54.840 0.115 0.000 0.875 115 L CB 0.670 42.775 42.059 0.077 0.000 1.171 115 L HN 0.503 nan 8.230 nan 0.000 0.463 116 P HA 0.042 nan 4.420 nan 0.000 0.275 116 P C -1.420 175.908 177.300 0.045 0.000 1.228 116 P CA -0.237 62.866 63.100 0.005 0.000 0.786 116 P CB 0.583 32.122 31.700 -0.269 0.000 0.927 117 Y N 1.508 121.773 120.300 -0.058 0.000 2.335 117 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 117 Y C -0.207 175.647 175.900 -0.076 0.000 0.987 117 Y CA -1.593 56.473 58.100 -0.056 0.000 1.140 117 Y CB 0.625 39.069 38.460 -0.025 0.000 1.173 117 Y HN 0.062 nan 8.280 nan 0.000 0.486 118 I N 5.984 126.529 120.570 -0.040 0.000 2.322 118 I HA 0.081 4.252 4.170 0.000 0.000 0.292 118 I C 0.938 177.038 176.117 -0.029 0.000 1.060 118 I CA -0.251 60.981 61.300 -0.114 0.000 1.309 118 I CB 1.031 38.953 38.000 -0.129 0.000 1.415 118 I HN 0.941 nan 8.210 nan 0.000 0.492 119 Q N 4.806 124.564 119.800 -0.070 0.000 2.061 119 Q HA -0.124 4.217 4.340 0.000 0.000 0.204 119 Q C -0.092 175.915 176.000 0.013 0.000 0.984 119 Q CA 1.329 57.136 55.803 0.006 0.000 0.846 119 Q CB 0.013 28.731 28.738 -0.034 0.000 0.902 119 Q HN 0.595 nan 8.270 nan 0.000 0.421 120 N N 1.272 119.964 118.700 -0.014 0.000 2.841 120 N HA 0.257 4.997 4.740 0.000 0.000 0.257 120 N C -2.658 172.852 175.510 0.001 0.000 1.396 120 N CA -0.981 52.070 53.050 0.002 0.000 0.823 120 N CB 1.065 39.552 38.487 -0.000 0.000 1.162 120 N HN 0.140 nan 8.380 nan 0.000 0.503 121 P HA 0.085 nan 4.420 nan 0.000 0.268 121 P C -0.387 176.943 177.300 0.050 0.000 1.208 121 P CA 0.285 63.398 63.100 0.021 0.000 0.777 121 P CB 1.375 33.104 31.700 0.049 0.000 0.875 122 E N 1.367 121.606 120.200 0.066 0.000 4.230 122 E HA 0.164 4.514 4.350 0.000 0.000 0.216 122 E C -2.233 174.446 176.600 0.133 0.000 1.132 122 E CA -1.489 54.965 56.400 0.090 0.000 1.404 122 E CB 0.566 30.308 29.700 0.070 0.000 1.183 122 E HN 0.427 nan 8.360 nan 0.000 0.431 123 P HA -0.094 nan 4.420 nan 0.000 0.247 123 P C -0.578 176.870 177.300 0.248 0.000 1.141 123 P CA 0.690 63.977 63.100 0.311 0.000 0.858 123 P CB 0.412 32.332 31.700 0.366 0.000 0.804 124 A N 3.726 126.664 122.820 0.197 0.000 2.384 124 A HA 0.650 4.970 4.320 0.000 0.000 0.312 124 A C -0.528 176.992 177.584 -0.107 0.000 1.113 124 A CA -0.623 51.360 52.037 -0.089 0.000 0.779 124 A CB 1.815 20.547 19.000 -0.446 0.000 1.307 124 A HN 0.252 nan 8.150 nan 0.000 0.436 125 V N 2.310 122.022 119.914 -0.337 0.000 2.383 125 V HA 0.215 4.335 4.120 0.000 0.000 0.261 125 V C -1.229 174.704 176.094 -0.268 0.000 0.987 125 V CA -0.343 61.778 62.300 -0.298 0.000 0.853 125 V CB -0.755 30.841 31.823 -0.378 0.000 1.095 125 V HN 0.745 nan 8.190 nan 0.000 0.461 126 Y N 1.412 121.728 120.300 0.027 0.000 2.357 126 Y HA 0.563 5.114 4.550 0.000 0.000 0.340 126 Y C 0.919 176.832 175.900 0.023 0.000 1.260 126 Y CA -0.114 58.010 58.100 0.039 0.000 1.425 126 Y CB 0.769 39.250 38.460 0.035 0.000 1.326 126 Y HN 0.557 nan 8.280 nan 0.000 0.580 127 A N 3.155 126.101 122.820 0.210 0.000 2.276 127 A HA 0.704 5.024 4.320 0.000 0.000 0.316 127 A C -1.334 176.321 177.584 0.119 0.000 1.229 127 A CA -0.510 51.607 52.037 0.133 0.000 0.851 127 A CB 0.063 19.126 19.000 0.106 0.000 1.165 127 A HN 0.587 nan 8.150 nan 0.000 0.513 128 L N 2.250 123.532 121.223 0.098 0.000 2.370 128 L HA 0.668 5.008 4.340 0.000 0.000 0.266 128 L C 0.269 177.171 176.870 0.053 0.000 1.002 128 L CA -0.284 54.596 54.840 0.066 0.000 0.818 128 L CB 2.131 44.226 42.059 0.059 0.000 1.325 128 L HN 0.916 nan 8.230 nan 0.000 0.418 133 P HA -0.047 nan 4.420 nan 0.000 0.228 133 P C 0.859 178.155 177.300 -0.008 0.000 1.151 133 P CA 0.542 63.638 63.100 -0.007 0.000 0.770 133 P CB 0.432 32.127 31.700 -0.008 0.000 0.786 134 R N -0.887 119.606 120.500 -0.012 0.000 2.206 134 R HA 0.184 4.525 4.340 0.000 0.000 0.198 134 R C 0.963 177.256 176.300 -0.011 0.000 0.986 134 R CA 0.265 56.358 56.100 -0.012 0.000 1.029 134 R CB 0.118 30.409 30.300 -0.016 0.000 0.966 134 R HN 0.016 nan 8.270 nan 0.000 0.487 135 S N 1.082 116.775 115.700 -0.012 0.000 2.498 135 S HA 0.167 4.637 4.470 0.000 0.000 0.324 135 S C -0.754 173.845 174.600 -0.002 0.000 1.071 135 S CA -0.658 57.536 58.200 -0.009 0.000 1.113 135 S CB 1.234 64.424 63.200 -0.017 0.000 0.976 135 S HN -0.012 nan 8.310 nan 0.000 0.462 136 Q N 2.927 122.728 119.800 0.002 0.000 2.332 136 Q HA 0.188 4.528 4.340 0.000 0.000 0.263 136 Q C 0.048 176.055 176.000 0.013 0.000 0.979 136 Q CA 0.956 56.763 55.803 0.007 0.000 0.885 136 Q CB 0.395 29.137 28.738 0.006 0.000 1.218 136 Q HN 0.754 nan 8.270 nan 0.000 0.405 137 D N 1.717 122.127 120.400 0.017 0.000 2.746 137 D HA -0.158 4.483 4.640 0.000 0.000 0.236 137 D C -1.354 174.967 176.300 0.034 0.000 1.129 137 D CA 1.084 55.099 54.000 0.025 0.000 0.691 137 D CB -1.149 39.664 40.800 0.022 0.000 1.077 137 D HN 0.477 nan 8.370 nan 0.000 0.432 138 S N -0.492 115.226 115.700 0.030 0.000 2.415 138 S HA 0.464 4.934 4.470 0.000 0.000 0.313 138 S C 0.361 174.994 174.600 0.054 0.000 1.067 138 S CA -0.200 58.018 58.200 0.030 0.000 1.099 138 S CB 1.742 64.943 63.200 0.000 0.000 0.991 138 S HN 0.287 nan 8.310 nan 0.000 0.491 139 T N 3.423 118.036 114.554 0.097 0.000 2.802 139 T HA 0.538 4.888 4.350 0.000 0.000 0.305 139 T C -0.464 174.344 174.700 0.180 0.000 1.053 139 T CA -0.328 61.860 62.100 0.146 0.000 1.058 139 T CB -0.001 68.983 68.868 0.194 0.000 0.988 139 T HN 1.082 nan 8.240 nan 0.000 0.539 140 L N 3.002 124.352 121.223 0.212 0.000 4.849 140 L HA 0.320 4.660 4.340 0.000 0.000 0.254 140 L C -1.609 175.379 176.870 0.196 0.000 1.090 140 L CA -0.685 54.307 54.840 0.253 0.000 1.121 140 L CB -0.346 41.803 42.059 0.150 0.000 1.875 140 L HN 0.799 nan 8.230 nan 0.000 0.526 141 c N 4.262 122.990 118.600 0.214 0.000 2.355 141 c HA 0.757 5.327 4.570 0.000 0.000 0.332 141 c C -0.082 174.035 174.090 0.045 0.000 1.255 141 c CA -0.674 55.709 56.329 0.091 0.000 1.792 141 c CB 1.176 43.694 42.510 0.014 0.000 2.300 141 c HN 0.640 nan 8.230 nan 0.000 0.515 142 L N 3.850 125.096 121.223 0.039 0.000 2.295 142 L HA 0.501 4.842 4.340 0.000 0.000 0.281 142 L C -0.745 176.165 176.870 0.066 0.000 1.018 142 L CA -0.113 54.785 54.840 0.097 0.000 0.841 142 L CB 0.077 42.248 42.059 0.187 0.000 1.218 142 L HN 0.738 nan 8.230 nan 0.000 0.424 143 F N 5.231 125.048 119.950 -0.221 0.000 2.390 143 F HA 0.524 5.051 4.527 0.000 0.000 0.361 143 F C -0.005 175.901 175.800 0.176 0.000 1.124 143 F CA -0.223 57.641 58.000 -0.226 0.000 1.149 143 F CB 0.807 39.539 39.000 -0.448 0.000 1.160 143 F HN 0.597 nan 8.300 nan 0.000 0.501 144 T N 3.672 118.418 114.554 0.319 0.000 2.864 144 T HA 0.242 4.592 4.350 0.000 0.000 0.299 144 T C -0.552 174.237 174.700 0.149 0.000 1.166 144 T CA -0.357 61.863 62.100 0.200 0.000 1.007 144 T CB 1.359 70.333 68.868 0.176 0.000 1.219 144 T HN 0.700 nan 8.240 nan 0.000 0.506 145 D N 0.263 120.626 120.400 -0.062 0.000 3.090 145 D HA -0.135 4.505 4.640 0.000 0.000 0.215 145 D C 0.069 176.332 176.300 -0.062 0.000 1.140 145 D CA 1.307 55.256 54.000 -0.084 0.000 0.937 145 D CB -1.855 38.965 40.800 0.032 0.000 1.108 145 D HN 0.522 nan 8.370 nan 0.000 0.420 146 F N 0.439 120.262 119.950 -0.213 0.000 2.348 146 F HA 0.568 5.095 4.527 0.000 0.000 0.308 146 F C 0.964 176.696 175.800 -0.113 0.000 1.175 146 F CA -1.180 56.718 58.000 -0.170 0.000 1.080 146 F CB 0.382 39.158 39.000 -0.373 0.000 1.341 146 F HN -0.310 nan 8.300 nan 0.000 0.518 147 D N -0.320 120.181 120.400 0.170 0.000 2.372 147 D HA 0.194 4.835 4.640 0.000 0.000 0.243 147 D C 0.565 176.902 176.300 0.062 0.000 1.121 147 D CA 0.029 54.074 54.000 0.075 0.000 0.898 147 D CB 1.555 42.432 40.800 0.128 0.000 1.202 147 D HN 0.569 nan 8.370 nan 0.000 0.428 148 S N 1.097 116.791 115.700 -0.010 0.000 2.489 148 S HA -0.080 4.391 4.470 0.000 0.000 0.228 148 S C 1.525 176.171 174.600 0.077 0.000 0.995 148 S CA 0.307 58.505 58.200 -0.003 0.000 0.934 148 S CB 0.062 63.249 63.200 -0.021 0.000 0.771 148 S HN 0.496 nan 8.310 nan 0.000 0.522 149 Q N 0.350 120.202 119.800 0.086 0.000 2.123 149 Q HA 0.204 4.544 4.340 0.000 0.000 0.196 149 Q C 0.992 177.056 176.000 0.107 0.000 0.958 149 Q CA 0.169 56.022 55.803 0.083 0.000 0.841 149 Q CB -0.408 28.369 28.738 0.064 0.000 0.915 149 Q HN 0.418 nan 8.270 nan 0.000 0.455 150 I N 2.132 122.788 120.570 0.144 0.000 3.292 150 I HA -0.149 4.021 4.170 0.000 0.000 0.279 150 I C 0.073 176.283 176.117 0.155 0.000 1.268 150 I CA 0.380 61.772 61.300 0.153 0.000 1.342 150 I CB 0.384 38.506 38.000 0.203 0.000 1.366 150 I HN 0.033 nan 8.210 nan 0.000 0.615 151 N N 3.805 122.573 118.700 0.113 0.000 2.407 151 N HA 0.273 5.013 4.740 0.000 0.000 0.277 151 N C -1.329 174.224 175.510 0.071 0.000 0.995 151 N CA -0.486 52.618 53.050 0.090 0.000 0.903 151 N CB 1.825 40.344 38.487 0.052 0.000 1.218 151 N HN 0.213 nan 8.380 nan 0.000 0.487 152 V N 4.587 124.548 119.914 0.079 0.000 2.470 152 V HA 0.175 4.295 4.120 0.000 0.000 0.276 152 V C -1.321 174.768 176.094 -0.008 0.000 1.040 152 V CA -1.057 61.283 62.300 0.067 0.000 1.008 152 V CB 0.326 32.215 31.823 0.110 0.000 0.990 152 V HN 0.540 nan 8.190 nan 0.000 0.477 153 P HA 0.261 nan 4.420 nan 0.000 0.271 153 P C -0.675 176.506 177.300 -0.198 0.000 1.233 153 P CA -0.397 62.600 63.100 -0.172 0.000 0.789 153 P CB 0.920 32.461 31.700 -0.265 0.000 0.951 154 K N -0.838 119.452 120.400 -0.183 0.000 2.279 154 K HA 0.552 4.872 4.320 0.000 0.000 0.238 154 K C -0.185 176.271 176.600 -0.240 0.000 1.084 154 K CA -0.856 55.317 56.287 -0.190 0.000 0.885 154 K CB 0.408 32.826 32.500 -0.137 0.000 1.319 154 K HN 0.357 nan 8.250 nan 0.000 0.494 155 T N 0.385 114.774 114.554 -0.275 0.000 2.897 155 T HA 0.240 4.590 4.350 0.000 0.000 0.294 155 T C 0.700 175.257 174.700 -0.238 0.000 1.004 155 T CA -0.816 61.107 62.100 -0.295 0.000 1.106 155 T CB 0.350 68.973 68.868 -0.408 0.000 0.949 155 T HN 0.670 nan 8.240 nan 0.000 0.520 156 M N 3.214 122.690 119.600 -0.207 0.000 2.576 156 M HA 0.437 4.917 4.480 0.000 0.000 0.322 156 M C -0.365 175.846 176.300 -0.147 0.000 1.184 156 M CA -0.483 54.719 55.300 -0.163 0.000 0.967 156 M CB -1.004 31.509 32.600 -0.146 0.000 1.372 156 M HN 0.736 nan 8.290 nan 0.000 0.509 157 E N -0.313 119.788 120.200 -0.164 0.000 2.388 157 E HA 0.441 4.791 4.350 0.000 0.000 0.269 157 E C -1.787 174.729 176.600 -0.139 0.000 1.172 157 E CA -0.474 55.847 56.400 -0.131 0.000 0.887 157 E CB -0.082 29.550 29.700 -0.114 0.000 1.544 157 E HN 0.055 nan 8.360 nan 0.000 0.451 158 S N -1.378 114.267 115.700 -0.091 0.000 2.681 158 S HA 0.609 5.079 4.470 0.000 0.000 0.270 158 S C 1.056 175.630 174.600 -0.043 0.000 1.209 158 S CA 0.501 58.663 58.200 -0.063 0.000 0.988 158 S CB 0.720 63.907 63.200 -0.023 0.000 1.006 158 S HN 1.168 nan 8.310 nan 0.000 0.558 159 G N 0.309 109.114 108.800 0.008 0.000 2.507 159 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 159 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 159 G C 0.321 175.236 174.900 0.025 0.000 1.119 159 G CA 0.694 45.820 45.100 0.045 0.000 0.664 159 G HN 0.763 nan 8.290 nan 0.000 0.516 160 T N 0.681 115.192 114.554 -0.071 0.000 2.934 160 T HA 0.676 5.026 4.350 0.000 0.000 0.283 160 T C -1.040 173.497 174.700 -0.271 0.000 1.005 160 T CA 0.100 62.109 62.100 -0.152 0.000 1.041 160 T CB 1.869 70.633 68.868 -0.173 0.000 1.042 160 T HN 0.431 nan 8.240 nan 0.000 0.505 161 F N 1.133 120.759 119.950 -0.540 0.000 2.615 161 F HA 0.634 5.161 4.527 0.000 0.000 0.312 161 F C -1.348 174.055 175.800 -0.661 0.000 1.119 161 F CA -1.121 56.474 58.000 -0.676 0.000 0.979 161 F CB 1.304 39.685 39.000 -1.032 0.000 1.266 161 F HN 0.378 nan 8.300 nan 0.000 0.444 162 I N 2.404 122.914 120.570 -0.100 0.000 2.769 162 I HA 0.470 4.640 4.170 0.000 0.000 0.298 162 I C -0.610 175.626 176.117 0.198 0.000 1.128 162 I CA -0.934 60.380 61.300 0.023 0.000 1.031 162 I CB 2.671 40.617 38.000 -0.091 0.000 1.235 162 I HN 0.596 nan 8.210 nan 0.000 0.423 163 T N -0.793 113.920 114.554 0.265 0.000 2.928 163 T HA 0.386 4.736 4.350 0.000 0.000 0.284 163 T C -0.284 174.555 174.700 0.232 0.000 1.008 163 T CA -0.915 61.352 62.100 0.280 0.000 1.057 163 T CB 1.343 70.392 68.868 0.303 0.000 1.018 163 T HN 0.337 nan 8.240 nan 0.000 0.493 164 D N 0.940 121.462 120.400 0.203 0.000 2.361 164 D HA 0.405 5.046 4.640 0.000 0.000 0.239 164 D C 0.757 177.183 176.300 0.210 0.000 1.200 164 D CA -0.092 54.015 54.000 0.177 0.000 0.915 164 D CB 0.503 41.393 40.800 0.149 0.000 1.170 164 D HN 0.914 nan 8.370 nan 0.000 0.444 165 A N 0.582 123.532 122.820 0.217 0.000 2.507 165 A HA 0.417 4.737 4.320 0.000 0.000 0.235 165 A C 0.561 178.258 177.584 0.189 0.000 1.070 165 A CA 0.294 52.480 52.037 0.249 0.000 0.768 165 A CB 0.015 19.163 19.000 0.247 0.000 1.011 165 A HN 0.612 nan 8.150 nan 0.000 0.502 166 T N -1.774 112.874 114.554 0.157 0.000 2.932 166 T HA 0.562 4.912 4.350 0.000 0.000 0.318 166 T C -0.906 173.835 174.700 0.067 0.000 1.265 166 T CA -0.630 61.557 62.100 0.145 0.000 1.036 166 T CB 0.867 69.826 68.868 0.152 0.000 1.209 166 T HN 0.867 nan 8.240 nan 0.000 0.484 167 V N 3.212 123.189 119.914 0.106 0.000 2.547 167 V HA 0.768 4.888 4.120 0.000 0.000 0.299 167 V C -0.167 175.896 176.094 -0.051 0.000 1.040 167 V CA -0.912 61.325 62.300 -0.104 0.000 0.913 167 V CB 1.467 33.077 31.823 -0.354 0.000 0.992 167 V HN 1.027 nan 8.190 nan 0.000 0.449 168 L N 3.010 124.108 121.223 -0.209 0.000 2.370 168 L HA 0.842 5.182 4.340 0.000 0.000 0.266 168 L C -1.561 175.174 176.870 -0.225 0.000 1.002 168 L CA -0.294 54.485 54.840 -0.102 0.000 0.818 168 L CB 2.444 44.472 42.059 -0.051 0.000 1.325 168 L HN 0.812 nan 8.230 nan 0.000 0.418 169 D N 4.062 124.403 120.400 -0.098 0.000 2.788 169 D HA 0.439 5.079 4.640 0.000 0.000 0.247 169 D C -1.160 175.124 176.300 -0.026 0.000 1.236 169 D CA -0.284 53.650 54.000 -0.110 0.000 0.898 169 D CB 1.541 42.296 40.800 -0.074 0.000 1.401 169 D HN 0.493 nan 8.370 nan 0.000 0.549 170 M N 2.656 122.224 119.600 -0.053 0.000 2.318 170 M HA 0.328 4.808 4.480 0.000 0.000 0.347 170 M C 0.864 177.148 176.300 -0.027 0.000 1.175 170 M CA -0.632 54.648 55.300 -0.033 0.000 1.075 170 M CB 1.670 34.242 32.600 -0.046 0.000 1.614 170 M HN 0.223 nan 8.290 nan 0.000 0.456 171 K N 1.367 121.758 120.400 -0.015 0.000 2.743 171 K HA 0.178 4.498 4.320 0.000 0.000 0.219 171 K C -0.033 176.554 176.600 -0.022 0.000 1.003 171 K CA -0.126 56.153 56.287 -0.013 0.000 1.156 171 K CB -0.296 32.200 32.500 -0.007 0.000 0.932 171 K HN 0.649 nan 8.250 nan 0.000 0.490 172 A N 1.557 124.358 122.820 -0.032 0.000 2.937 172 A HA 0.351 4.671 4.320 0.000 0.000 0.338 172 A C 0.091 177.650 177.584 -0.043 0.000 1.273 172 A CA -0.559 51.457 52.037 -0.035 0.000 0.937 172 A CB -0.170 18.808 19.000 -0.037 0.000 1.133 172 A HN 0.387 nan 8.150 nan 0.000 0.491 173 M N 0.374 119.950 119.600 -0.040 0.000 7.319 173 M HA -0.212 4.268 4.480 0.000 0.000 0.173 173 M C -0.047 176.214 176.300 -0.065 0.000 0.480 173 M CA 1.605 56.876 55.300 -0.047 0.000 1.311 173 M CB -0.647 31.926 32.600 -0.046 0.000 0.421 173 M HN 0.747 nan 8.290 nan 0.000 0.185 174 D N 0.832 121.183 120.400 -0.082 0.000 2.412 174 D HA 0.254 4.894 4.640 0.000 0.000 0.257 174 D C -0.628 175.601 176.300 -0.119 0.000 1.217 174 D CA 1.061 54.991 54.000 -0.116 0.000 0.897 174 D CB 0.184 40.897 40.800 -0.146 0.000 1.132 174 D HN 0.478 nan 8.370 nan 0.000 0.493 175 S N 3.160 118.780 115.700 -0.134 0.000 3.041 175 S HA 0.097 4.567 4.470 0.000 0.000 0.250 175 S C -0.027 174.464 174.600 -0.181 0.000 0.898 175 S CA -0.586 57.535 58.200 -0.133 0.000 1.100 175 S CB 0.612 63.755 63.200 -0.095 0.000 1.149 175 S HN 0.398 nan 8.310 nan 0.000 0.540 176 K N 2.513 122.765 120.400 -0.247 0.000 2.202 176 K HA 0.573 4.893 4.320 0.000 0.000 0.264 176 K C 0.017 176.426 176.600 -0.318 0.000 1.010 176 K CA -0.113 55.960 56.287 -0.356 0.000 0.940 176 K CB 0.878 33.088 32.500 -0.483 0.000 0.983 176 K HN 0.369 nan 8.250 nan 0.000 0.475 177 S N 1.010 116.498 115.700 -0.352 0.000 2.583 177 S HA 0.219 4.689 4.470 0.000 0.000 0.294 177 S C -1.302 173.064 174.600 -0.390 0.000 1.121 177 S CA -1.219 56.778 58.200 -0.339 0.000 0.910 177 S CB 0.462 63.525 63.200 -0.229 0.000 1.102 177 S HN 0.626 nan 8.310 nan 0.000 0.451 178 N N 1.026 119.363 118.700 -0.605 0.000 2.424 178 N HA 0.723 5.463 4.740 0.000 0.000 0.257 178 N C 0.214 175.444 175.510 -0.466 0.000 1.250 178 N CA 0.032 52.660 53.050 -0.703 0.000 0.946 178 N CB 0.685 38.326 38.487 -1.410 0.000 1.175 178 N HN 1.045 nan 8.380 nan 0.000 0.477 179 G N -1.879 106.888 108.800 -0.055 0.000 2.742 179 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 179 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 179 G C -1.882 173.222 174.900 0.340 0.000 1.436 179 G CA -0.615 44.615 45.100 0.217 0.000 0.928 179 G HN 0.667 nan 8.290 nan 0.000 0.520 180 A N 1.350 124.395 122.820 0.375 0.000 2.398 180 A HA 0.838 5.158 4.320 0.000 0.000 0.301 180 A C -0.829 176.986 177.584 0.386 0.000 1.041 180 A CA -0.549 51.733 52.037 0.408 0.000 0.711 180 A CB 1.107 20.430 19.000 0.539 0.000 1.240 180 A HN 0.720 nan 8.150 nan 0.000 0.420 181 I N 1.464 122.269 120.570 0.391 0.000 2.530 181 I HA 0.718 4.888 4.170 0.000 0.000 0.297 181 I C 0.381 176.793 176.117 0.492 0.000 1.011 181 I CA -0.493 61.048 61.300 0.403 0.000 1.107 181 I CB 2.138 40.375 38.000 0.395 0.000 1.285 181 I HN 0.791 nan 8.210 nan 0.000 0.436 182 A N 5.252 128.377 122.820 0.508 0.000 2.515 182 A HA 0.922 5.242 4.320 0.000 0.000 0.296 182 A C -1.998 175.897 177.584 0.519 0.000 1.094 182 A CA -0.464 51.822 52.037 0.415 0.000 0.718 182 A CB 1.543 20.871 19.000 0.545 0.000 1.307 182 A HN 0.868 nan 8.150 nan 0.000 0.408 183 W N 0.047 121.477 121.300 0.217 0.000 3.153 183 W HA 0.707 5.367 4.660 0.000 0.000 0.316 183 W C -0.826 175.793 176.519 0.165 0.000 1.255 183 W CA -0.127 57.317 57.345 0.165 0.000 1.192 183 W CB 0.690 30.226 29.460 0.127 0.000 1.400 183 W HN 1.394 nan 8.180 nan 0.000 0.568 184 S N 0.595 116.460 115.700 0.276 0.000 2.533 184 S HA 0.282 4.752 4.470 0.000 0.000 0.271 184 S C 0.056 174.796 174.600 0.232 0.000 1.143 184 S CA -0.373 57.926 58.200 0.165 0.000 0.891 184 S CB 1.420 64.700 63.200 0.133 0.000 1.105 184 S HN 0.932 nan 8.310 nan 0.000 0.468 185 N N 2.017 120.834 118.700 0.196 0.000 2.457 185 N HA -0.100 4.641 4.740 0.000 0.000 0.180 185 N C 0.090 175.692 175.510 0.154 0.000 1.050 185 N CA 0.136 53.291 53.050 0.175 0.000 0.906 185 N CB -0.485 38.091 38.487 0.148 0.000 0.968 185 N HN 0.795 nan 8.380 nan 0.000 0.445 186 Q N 1.064 120.974 119.800 0.183 0.000 2.348 186 Q HA -0.075 4.265 4.340 0.000 0.000 0.331 186 Q C 1.409 177.501 176.000 0.152 0.000 1.099 186 Q CA 0.830 56.776 55.803 0.239 0.000 1.021 186 Q CB 0.580 29.607 28.738 0.480 0.000 1.166 186 Q HN 0.464 nan 8.270 nan 0.000 0.393 187 T N -0.602 114.002 114.554 0.083 0.000 2.624 187 T HA -0.197 4.153 4.350 0.000 0.000 0.268 187 T C 0.927 175.586 174.700 -0.068 0.000 1.041 187 T CA 1.653 63.752 62.100 -0.002 0.000 1.159 187 T CB 0.055 68.899 68.868 -0.039 0.000 0.863 187 T HN 0.387 nan 8.240 nan 0.000 0.434 188 S N -0.329 115.225 115.700 -0.243 0.000 2.993 188 S HA 0.657 5.127 4.470 0.000 0.000 0.281 188 S C -1.401 173.019 174.600 -0.300 0.000 1.033 188 S CA -0.739 57.246 58.200 -0.359 0.000 0.950 188 S CB 0.498 63.369 63.200 -0.549 0.000 1.349 188 S HN 0.545 nan 8.310 nan 0.000 0.652 189 F N 0.128 120.095 119.950 0.029 0.000 2.161 189 F HA -0.102 4.425 4.527 0.000 0.000 0.521 189 F C 0.331 176.157 175.800 0.044 0.000 1.288 189 F CA -0.137 57.879 58.000 0.028 0.000 1.670 189 F CB -1.808 37.204 39.000 0.020 0.000 2.671 189 F HN 0.535 nan 8.300 nan 0.000 0.724 190 T N 0.334 114.998 114.554 0.185 0.000 2.973 190 T HA 0.352 4.702 4.350 0.000 0.000 0.308 190 T C 1.359 176.149 174.700 0.149 0.000 1.177 190 T CA 0.378 62.559 62.100 0.136 0.000 0.938 190 T CB 0.596 69.514 68.868 0.083 0.000 1.791 190 T HN 0.699 nan 8.240 nan 0.000 0.581 191 c N 0.919 119.587 118.600 0.113 0.000 2.476 191 c HA -0.013 4.558 4.570 0.000 0.000 0.278 191 c C 2.920 177.074 174.090 0.107 0.000 1.274 191 c CA 0.838 57.237 56.329 0.116 0.000 1.713 191 c CB -1.430 41.095 42.510 0.025 0.000 2.039 191 c HN 0.930 nan 8.230 nan 0.000 0.484 192 Q N 1.927 121.758 119.800 0.052 0.000 2.045 192 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 192 Q C 1.251 177.273 176.000 0.036 0.000 0.991 192 Q CA 2.293 58.111 55.803 0.024 0.000 0.851 192 Q CB -0.767 27.977 28.738 0.010 0.000 0.911 192 Q HN 0.606 nan 8.270 nan 0.000 0.418 193 D N 0.563 120.999 120.400 0.061 0.000 2.218 193 D HA -0.131 4.509 4.640 0.000 0.000 0.204 193 D C 1.896 178.193 176.300 -0.004 0.000 0.976 193 D CA 1.087 55.114 54.000 0.046 0.000 0.853 193 D CB -0.082 40.794 40.800 0.126 0.000 0.939 193 D HN 0.338 nan 8.370 nan 0.000 0.481 194 I N -0.892 119.704 120.570 0.042 0.000 2.731 194 I HA -0.016 4.154 4.170 0.000 0.000 0.260 194 I C 0.521 176.527 176.117 -0.186 0.000 1.138 194 I CA 0.622 61.899 61.300 -0.038 0.000 1.461 194 I CB 0.191 38.240 38.000 0.082 0.000 1.128 194 I HN -0.270 nan 8.210 nan 0.000 0.438 195 F N 2.474 122.323 119.950 -0.168 0.000 2.975 195 F HA 0.267 4.794 4.527 0.000 0.000 0.311 195 F C 1.608 177.249 175.800 -0.264 0.000 1.239 195 F CA -0.520 57.311 58.000 -0.283 0.000 1.282 195 F CB -0.419 38.312 39.000 -0.448 0.000 1.071 195 F HN 0.011 nan 8.300 nan 0.000 0.516 196 K N -1.105 119.238 120.400 -0.095 0.000 2.242 196 K HA -0.190 4.131 4.320 0.000 0.000 0.206 196 K C -0.246 176.300 176.600 -0.090 0.000 1.045 196 K CA 1.342 57.579 56.287 -0.084 0.000 0.930 196 K CB -0.119 32.327 32.500 -0.090 0.000 0.726 196 K HN 0.120 nan 8.250 nan 0.000 0.462 197 E N 1.829 121.957 120.200 -0.119 0.000 2.173 197 E HA 0.174 4.524 4.350 0.000 0.000 0.249 197 E C -0.406 176.123 176.600 -0.118 0.000 0.923 197 E CA -0.164 56.181 56.400 -0.093 0.000 0.754 197 E CB 1.310 30.967 29.700 -0.071 0.000 1.177 197 E HN 0.434 nan 8.360 nan 0.000 0.430 204 A N 0.116 122.957 122.820 0.035 0.000 2.584 204 A HA 0.317 4.637 4.320 0.000 0.000 0.239 204 A C -0.281 177.293 177.584 -0.017 0.000 1.043 204 A CA 1.117 53.168 52.037 0.022 0.000 0.756 204 A CB -0.442 18.684 19.000 0.210 0.000 0.963 204 A HN 0.397 nan 8.150 nan 0.000 0.511 205 T N 3.539 118.044 114.554 -0.082 0.000 3.532 205 T HA 0.298 4.649 4.350 0.000 0.000 0.241 205 T C -0.637 174.039 174.700 -0.040 0.000 1.238 205 T CA -0.100 61.953 62.100 -0.080 0.000 1.405 205 T CB -0.671 68.148 68.868 -0.082 0.000 0.971 205 T HN 0.469 nan 8.240 nan 0.000 0.640 206 Y N 3.745 123.996 120.300 -0.081 0.000 2.969 206 Y HA 0.088 4.639 4.550 0.000 0.000 0.339 206 Y C -1.374 174.560 175.900 0.055 0.000 1.272 206 Y CA -1.164 56.949 58.100 0.023 0.000 1.577 206 Y CB 0.030 38.565 38.460 0.125 0.000 1.234 206 Y HN 0.269 nan 8.280 nan 0.000 0.590 207 P HA 0.100 nan 4.420 nan 0.000 0.285 207 P C -0.052 177.337 177.300 0.149 0.000 1.259 207 P CA -0.539 62.630 63.100 0.114 0.000 0.794 207 P CB 1.541 33.274 31.700 0.055 0.000 0.940 208 S N 0.443 116.217 115.700 0.124 0.000 2.727 208 S HA 0.008 4.479 4.470 0.000 0.000 0.226 208 S C 0.545 175.189 174.600 0.074 0.000 0.963 208 S CA -0.292 57.972 58.200 0.106 0.000 0.950 208 S CB -1.005 62.247 63.200 0.087 0.000 0.779 208 S HN 0.358 nan 8.310 nan 0.000 0.532 209 S N 3.349 119.091 115.700 0.071 0.000 2.507 209 S HA 0.088 4.559 4.470 0.000 0.000 0.299 209 S C 0.091 174.721 174.600 0.051 0.000 1.214 209 S CA -0.324 57.907 58.200 0.051 0.000 1.137 209 S CB -0.189 63.037 63.200 0.043 0.000 1.009 209 S HN 0.616 nan 8.310 nan 0.000 0.512 210 D N 2.298 122.721 120.400 0.038 0.000 2.601 210 D HA 0.001 4.641 4.640 0.000 0.000 0.229 210 D C 0.162 176.481 176.300 0.032 0.000 1.140 210 D CA 0.179 54.198 54.000 0.031 0.000 0.862 210 D CB 0.512 41.325 40.800 0.021 0.000 1.192 210 D HN 0.321 nan 8.370 nan 0.000 0.480 211 V N 2.006 121.939 119.914 0.031 0.000 2.385 211 V HA 0.479 4.599 4.120 0.000 0.000 0.269 211 V C -2.043 174.064 176.094 0.021 0.000 1.043 211 V CA -1.623 60.695 62.300 0.030 0.000 0.906 211 V CB 0.546 32.388 31.823 0.033 0.000 0.995 211 V HN 0.495 nan 8.190 nan 0.000 0.467 212 P HA 0.321 nan 4.420 nan 0.000 0.266 212 P C -0.273 177.034 177.300 0.012 0.000 1.193 212 P CA 0.069 63.177 63.100 0.014 0.000 0.770 212 P CB 0.502 32.209 31.700 0.013 0.000 0.836 213 C N 0.000 119.305 119.300 0.009 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.022 59.018 0.007 0.000 1.963 213 C CB 0.000 27.744 27.740 0.006 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568