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 1lj3_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 4.790 124.692 119.914 -0.019 0.000 2.328 2 V HA 0.434 4.554 4.120 -0.001 0.000 0.278 2 V C -0.380 175.731 176.094 0.028 0.000 1.021 2 V CA -0.591 61.762 62.300 0.088 0.000 0.838 2 V CB 0.455 32.329 31.823 0.085 0.000 0.999 2 V HN 0.558 nan 8.190 nan 0.000 0.447 3 F N 2.528 122.498 119.950 0.034 0.000 2.410 3 F HA 0.573 5.100 4.527 -0.001 0.000 0.334 3 F C 1.298 176.994 175.800 -0.172 0.000 1.134 3 F CA 0.458 58.407 58.000 -0.085 0.000 1.227 3 F CB 0.835 39.732 39.000 -0.172 0.000 1.194 3 F HN 0.542 nan 8.300 nan 0.000 0.571 4 G N 1.544 110.350 108.800 0.009 0.000 2.476 4 G HA2 0.245 4.204 3.960 -0.001 0.000 0.286 4 G HA3 0.245 4.204 3.960 -0.001 0.000 0.286 4 G C 0.714 175.456 174.900 -0.264 0.000 1.177 4 G CA -0.590 44.468 45.100 -0.070 0.000 0.870 4 G HN 0.769 nan 8.290 nan 0.000 0.528 5 R N 0.161 120.492 120.500 -0.281 0.000 2.097 5 R HA -0.146 4.194 4.340 -0.001 0.000 0.236 5 R C 2.292 178.485 176.300 -0.178 0.000 1.135 5 R CA 2.321 58.215 56.100 -0.342 0.000 0.934 5 R CB -0.613 29.709 30.300 0.036 0.000 0.846 5 R HN 0.537 nan 8.270 nan 0.000 0.431 6 c N 0.431 118.995 118.600 -0.060 0.000 2.446 6 c HA 0.018 4.588 4.570 -0.001 0.000 0.279 6 c C 2.466 176.547 174.090 -0.015 0.000 1.366 6 c CA 0.425 56.743 56.329 -0.018 0.000 1.763 6 c CB -0.679 41.835 42.510 0.006 0.000 1.929 6 c HN 0.649 nan 8.230 nan 0.000 0.509 7 E N 0.737 120.935 120.200 -0.003 0.000 2.077 7 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 7 E C 2.168 178.827 176.600 0.099 0.000 0.989 7 E CA 0.871 57.317 56.400 0.077 0.000 0.800 7 E CB -0.178 29.595 29.700 0.122 0.000 0.746 7 E HN 0.617 nan 8.360 nan 0.000 0.452 8 L N 0.335 121.542 121.223 -0.026 0.000 2.056 8 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 8 L C 2.520 179.271 176.870 -0.199 0.000 1.078 8 L CA 1.334 55.992 54.840 -0.303 0.000 0.749 8 L CB -0.484 41.255 42.059 -0.534 0.000 0.901 8 L HN 0.228 nan 8.230 nan 0.000 0.433 9 A N -0.084 122.669 122.820 -0.112 0.000 1.908 9 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 9 A C 2.421 179.993 177.584 -0.020 0.000 1.181 9 A CA 1.849 53.865 52.037 -0.034 0.000 0.627 9 A CB -0.775 18.237 19.000 0.019 0.000 0.818 9 A HN 0.558 nan 8.150 nan 0.000 0.445 10 A N -0.329 122.486 122.820 -0.008 0.000 1.898 10 A HA 0.192 4.512 4.320 -0.001 0.000 0.216 10 A C 2.500 180.090 177.584 0.011 0.000 1.181 10 A CA 2.038 54.080 52.037 0.008 0.000 0.620 10 A CB -0.959 18.054 19.000 0.021 0.000 0.819 10 A HN 1.041 nan 8.150 nan 0.000 0.442 11 A N -0.458 122.369 122.820 0.011 0.000 1.898 11 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 11 A C 2.252 179.873 177.584 0.061 0.000 1.181 11 A CA 1.747 53.815 52.037 0.052 0.000 0.620 11 A CB -0.541 18.468 19.000 0.015 0.000 0.819 11 A HN 0.518 nan 8.150 nan 0.000 0.442 12 M N -0.877 118.679 119.600 -0.073 0.000 2.213 12 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 12 M C 2.235 178.490 176.300 -0.076 0.000 1.062 12 M CA 1.894 57.119 55.300 -0.126 0.000 1.105 12 M CB -0.286 32.204 32.600 -0.183 0.000 1.385 12 M HN 0.466 nan 8.290 nan 0.000 0.417 13 K N 0.516 120.895 120.400 -0.035 0.000 2.097 13 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 13 K C 2.033 178.613 176.600 -0.033 0.000 1.050 13 K CA 1.130 57.403 56.287 -0.023 0.000 0.938 13 K CB 0.078 32.578 32.500 0.001 0.000 0.718 13 K HN 0.226 nan 8.250 nan 0.000 0.442 14 R N -0.536 119.945 120.500 -0.032 0.000 2.120 14 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 14 R C 1.151 177.328 176.300 -0.205 0.000 1.123 14 R CA 1.353 57.390 56.100 -0.106 0.000 0.975 14 R CB -0.215 30.011 30.300 -0.123 0.000 0.866 14 R HN 0.376 nan 8.270 nan 0.000 0.446 15 H N -1.050 117.946 119.070 -0.124 0.000 2.555 15 H HA 0.180 4.735 4.556 -0.001 0.000 0.283 15 H C 0.772 175.988 175.328 -0.186 0.000 1.037 15 H CA 0.541 56.495 56.048 -0.156 0.000 1.169 15 H CB 0.452 30.096 29.762 -0.196 0.000 1.375 15 H HN 0.398 nan 8.280 nan 0.000 0.582 16 G N 0.811 109.567 108.800 -0.074 0.000 2.246 16 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 16 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 16 G C 0.814 175.647 174.900 -0.113 0.000 1.055 16 G CA 0.453 45.513 45.100 -0.067 0.000 0.851 16 G HN 0.390 nan 8.290 nan 0.000 0.500 17 L N 0.211 121.312 121.223 -0.203 0.000 2.416 17 L HA 0.333 4.672 4.340 -0.001 0.000 0.216 17 L C 1.309 178.118 176.870 -0.102 0.000 1.098 17 L CA 0.674 55.281 54.840 -0.389 0.000 0.840 17 L CB 0.089 41.676 42.059 -0.786 0.000 0.981 17 L HN 0.328 nan 8.230 nan 0.000 0.462 18 D N 0.188 120.599 120.400 0.019 0.000 2.412 18 D HA -0.031 4.609 4.640 -0.001 0.000 0.257 18 D C 0.592 177.007 176.300 0.190 0.000 1.217 18 D CA 0.555 54.640 54.000 0.142 0.000 0.897 18 D CB 0.058 40.915 40.800 0.095 0.000 1.132 18 D HN 0.214 nan 8.370 nan 0.000 0.493 19 N N 1.731 120.598 118.700 0.278 0.000 2.753 19 N HA -0.305 4.435 4.740 -0.001 0.000 0.251 19 N C -0.933 174.717 175.510 0.234 0.000 1.097 19 N CA 0.475 53.662 53.050 0.228 0.000 0.786 19 N CB -1.790 36.771 38.487 0.123 0.000 1.137 19 N HN 0.495 nan 8.380 nan 0.000 0.566 20 Y N 1.972 122.399 120.300 0.212 0.000 2.650 20 Y HA 0.078 4.628 4.550 -0.001 0.000 0.331 20 Y C 0.982 177.037 175.900 0.259 0.000 1.165 20 Y CA 0.332 58.529 58.100 0.162 0.000 1.473 20 Y CB 0.192 38.693 38.460 0.067 0.000 1.224 20 Y HN 0.130 nan 8.280 nan 0.000 0.533 21 R N 4.131 124.422 120.500 -0.347 0.000 3.422 21 R HA -0.228 4.111 4.340 -0.001 0.000 0.267 21 R C 1.041 177.288 176.300 -0.089 0.000 1.074 21 R CA 0.798 56.770 56.100 -0.212 0.000 0.718 21 R CB -2.071 28.128 30.300 -0.169 0.000 1.157 21 R HN 1.341 nan 8.270 nan 0.000 0.440 22 G N -1.399 107.353 108.800 -0.080 0.000 2.184 22 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.264 22 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.264 22 G C -0.220 174.551 174.900 -0.215 0.000 0.975 22 G CA 0.586 45.590 45.100 -0.160 0.000 0.642 22 G HN 0.409 nan 8.290 nan 0.000 0.536 23 Y N 2.411 122.774 120.300 0.104 0.000 2.404 23 Y HA 0.523 5.073 4.550 -0.000 0.000 0.344 23 Y C 1.244 177.261 175.900 0.194 0.000 0.970 23 Y CA -0.430 57.713 58.100 0.072 0.000 1.180 23 Y CB 1.053 39.461 38.460 -0.085 0.000 1.138 23 Y HN 0.389 nan 8.280 nan 0.000 0.510 24 S N 2.587 118.437 115.700 0.250 0.000 2.576 24 S HA -0.037 4.432 4.470 -0.001 0.000 0.272 24 S C 1.231 176.027 174.600 0.326 0.000 1.352 24 S CA -0.732 57.614 58.200 0.243 0.000 1.021 24 S CB 0.712 64.015 63.200 0.173 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 3.014 124.424 121.223 0.311 0.000 2.081 25 L HA 0.048 4.388 4.340 -0.001 0.000 0.212 25 L C 2.388 179.436 176.870 0.296 0.000 1.080 25 L CA 2.473 57.515 54.840 0.338 0.000 0.754 25 L CB -1.592 40.587 42.059 0.201 0.000 0.893 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -0.798 108.149 108.800 0.246 0.000 2.442 26 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.219 26 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.219 26 G C 1.509 176.532 174.900 0.206 0.000 1.141 26 G CA 0.824 46.086 45.100 0.269 0.000 0.763 26 G HN 0.487 nan 8.290 nan 0.000 0.554 27 N N 0.318 119.101 118.700 0.138 0.000 2.104 27 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 27 N C 1.994 177.373 175.510 -0.219 0.000 1.024 27 N CA 1.333 54.399 53.050 0.028 0.000 0.853 27 N CB -0.329 38.086 38.487 -0.120 0.000 1.008 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.102 122.355 121.300 -0.078 0.000 2.381 28 W HA -0.039 4.621 4.660 -0.001 0.000 0.301 28 W C 2.386 178.791 176.519 -0.190 0.000 1.205 28 W CA 0.104 57.313 57.345 -0.226 0.000 1.285 28 W CB -0.772 28.562 29.460 -0.211 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.421 119.561 119.914 0.112 0.000 2.358 29 V HA -0.327 3.792 4.120 -0.001 0.000 0.246 29 V C 2.171 178.160 176.094 -0.175 0.000 1.047 29 V CA 1.730 64.076 62.300 0.077 0.000 1.035 29 V CB -1.164 30.765 31.823 0.177 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.298 118.655 118.600 -0.406 0.000 2.429 30 c HA -0.087 4.483 4.570 -0.001 0.000 0.277 30 c C 3.072 176.913 174.090 -0.415 0.000 1.262 30 c CA 0.824 56.632 56.329 -0.867 0.000 1.733 30 c CB -1.194 40.959 42.510 -0.596 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.495 123.207 122.820 -0.180 0.000 1.858 31 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 31 A C 2.506 179.963 177.584 -0.213 0.000 1.190 31 A CA 2.344 54.299 52.037 -0.136 0.000 0.617 31 A CB -1.313 17.454 19.000 -0.388 0.000 0.827 31 A HN 0.840 nan 8.150 nan 0.000 0.443 32 A N -0.086 122.603 122.820 -0.219 0.000 1.908 32 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 32 A C 2.061 179.395 177.584 -0.417 0.000 1.181 32 A CA 2.551 54.488 52.037 -0.167 0.000 0.627 32 A CB -0.464 18.562 19.000 0.043 0.000 0.818 32 A HN 0.504 nan 8.150 nan 0.000 0.445 33 K N -0.477 119.446 120.400 -0.794 0.000 2.020 33 K HA -0.138 4.182 4.320 -0.001 0.000 0.212 33 K C 1.223 177.209 176.600 -1.024 0.000 1.050 33 K CA 2.075 57.478 56.287 -1.473 0.000 0.929 33 K CB -0.674 30.753 32.500 -1.788 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.443 34 F N 0.816 120.518 119.950 -0.413 0.000 2.743 34 F HA 0.175 4.702 4.527 -0.001 0.000 0.297 34 F C 2.017 177.735 175.800 -0.135 0.000 1.131 34 F CA 0.339 58.200 58.000 -0.231 0.000 1.426 34 F CB 0.102 38.993 39.000 -0.182 0.000 1.116 34 F HN 0.075 nan 8.300 nan 0.000 0.583 35 E N -0.222 119.973 120.200 -0.009 0.000 2.086 35 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 35 E C 1.890 178.493 176.600 0.004 0.000 0.975 35 E CA 1.535 57.962 56.400 0.044 0.000 0.813 35 E CB -0.151 29.589 29.700 0.067 0.000 0.768 35 E HN 0.374 nan 8.360 nan 0.000 0.457 36 S N -0.876 114.782 115.700 -0.071 0.000 2.817 36 S HA 0.108 4.578 4.470 -0.001 0.000 0.262 36 S C 0.352 174.891 174.600 -0.101 0.000 1.051 36 S CA 0.105 58.277 58.200 -0.047 0.000 1.185 36 S CB 0.215 63.419 63.200 0.007 0.000 1.152 36 S HN 0.056 nan 8.310 nan 0.000 0.653 37 N N 1.246 119.782 118.700 -0.274 0.000 2.740 37 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 37 N C -0.489 174.902 175.510 -0.197 0.000 1.062 37 N CA 0.840 53.666 53.050 -0.372 0.000 0.704 37 N CB -2.438 35.953 38.487 -0.161 0.000 0.968 37 N HN 0.576 nan 8.380 nan 0.000 0.547 38 F N -3.511 116.414 119.950 -0.042 0.000 3.034 38 F HA -0.273 4.253 4.527 -0.001 0.000 0.286 38 F C 0.807 176.674 175.800 0.111 0.000 0.804 38 F CA 0.730 58.745 58.000 0.026 0.000 1.161 38 F CB -1.995 37.047 39.000 0.069 0.000 1.317 38 F HN 0.420 nan 8.300 nan 0.000 0.453 39 N N 0.713 119.536 118.700 0.206 0.000 2.437 39 N HA 0.272 5.012 4.740 -0.001 0.000 0.259 39 N C 1.171 176.774 175.510 0.156 0.000 0.983 39 N CA 0.551 53.703 53.050 0.170 0.000 0.937 39 N CB 1.304 39.850 38.487 0.098 0.000 1.122 39 N HN 0.193 nan 8.380 nan 0.000 0.499 40 T N 0.472 115.140 114.554 0.190 0.000 3.007 40 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 40 T C 0.909 175.682 174.700 0.122 0.000 1.107 40 T CA 1.113 63.312 62.100 0.164 0.000 1.118 40 T CB 0.017 69.004 68.868 0.199 0.000 0.889 40 T HN 0.534 nan 8.240 nan 0.000 0.506 41 Q N 0.654 120.515 119.800 0.102 0.000 2.319 41 Q HA 0.456 4.796 4.340 -0.001 0.000 0.202 41 Q C 0.784 176.825 176.000 0.069 0.000 0.896 41 Q CA -0.144 55.711 55.803 0.086 0.000 0.942 41 Q CB 0.370 29.148 28.738 0.067 0.000 1.083 41 Q HN 0.692 nan 8.270 nan 0.000 0.510 42 A N 2.087 124.946 122.820 0.064 0.000 2.511 42 A HA 0.287 4.607 4.320 -0.001 0.000 0.242 42 A C 0.482 178.070 177.584 0.006 0.000 1.069 42 A CA 0.465 52.523 52.037 0.034 0.000 0.763 42 A CB 0.122 19.144 19.000 0.036 0.000 1.001 42 A HN 0.238 nan 8.150 nan 0.000 0.498 43 T N 0.097 114.623 114.554 -0.047 0.000 2.916 43 T HA 0.595 4.945 4.350 -0.001 0.000 0.305 43 T C -1.097 173.521 174.700 -0.138 0.000 1.119 43 T CA -0.934 61.069 62.100 -0.161 0.000 1.008 43 T CB 1.656 70.390 68.868 -0.223 0.000 1.129 43 T HN 0.689 nan 8.240 nan 0.000 0.480 44 N N 1.555 120.147 118.700 -0.180 0.000 2.500 44 N HA 0.226 4.966 4.740 -0.001 0.000 0.291 44 N C -1.144 174.297 175.510 -0.115 0.000 1.092 44 N CA -0.538 52.450 53.050 -0.104 0.000 0.890 44 N CB 2.085 40.544 38.487 -0.046 0.000 1.466 44 N HN 0.581 nan 8.380 nan 0.000 0.507 45 R N 3.292 123.740 120.500 -0.086 0.000 2.267 45 R HA 0.262 4.602 4.340 -0.001 0.000 0.319 45 R C -0.728 175.554 176.300 -0.029 0.000 1.067 45 R CA -0.132 55.931 56.100 -0.062 0.000 0.936 45 R CB -0.105 30.167 30.300 -0.047 0.000 1.006 45 R HN 0.614 nan 8.270 nan 0.000 0.452 46 N N 1.324 120.014 118.700 -0.016 0.000 2.495 46 N HA 0.043 4.783 4.740 -0.001 0.000 0.280 46 N C 1.053 176.562 175.510 -0.001 0.000 1.168 46 N CA 0.015 53.064 53.050 -0.001 0.000 0.978 46 N CB 1.454 39.949 38.487 0.012 0.000 1.191 46 N HN 0.556 nan 8.380 nan 0.000 0.497 47 T N -2.580 111.975 114.554 0.002 0.000 2.929 47 T HA -0.179 4.171 4.350 -0.001 0.000 0.271 47 T C 0.897 175.596 174.700 -0.002 0.000 1.085 47 T CA 1.074 63.174 62.100 -0.000 0.000 1.125 47 T CB -0.194 68.675 68.868 0.002 0.000 0.874 47 T HN 0.605 nan 8.240 nan 0.000 0.494 48 D N 1.125 121.524 120.400 -0.001 0.000 2.352 48 D HA 0.175 4.815 4.640 -0.001 0.000 0.232 48 D C 1.631 177.920 176.300 -0.018 0.000 1.055 48 D CA 0.644 54.639 54.000 -0.009 0.000 0.891 48 D CB -0.770 40.027 40.800 -0.005 0.000 0.897 48 D HN 0.643 nan 8.370 nan 0.000 0.529 49 G N 0.087 108.880 108.800 -0.012 0.000 2.195 49 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 49 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 49 G C 0.387 175.284 174.900 -0.004 0.000 0.984 49 G CA 0.450 45.543 45.100 -0.013 0.000 0.633 49 G HN 0.828 nan 8.290 nan 0.000 0.525 50 S N -0.646 115.054 115.700 0.000 0.000 2.713 50 S HA 0.864 5.334 4.470 -0.001 0.000 0.283 50 S C -0.097 174.524 174.600 0.035 0.000 1.161 50 S CA 0.642 58.858 58.200 0.027 0.000 0.999 50 S CB 2.536 65.750 63.200 0.023 0.000 1.039 50 S HN 1.815 nan 8.310 nan 0.000 0.548 51 T N -0.663 113.935 114.554 0.073 0.000 2.894 51 T HA 0.457 4.806 4.350 -0.001 0.000 0.309 51 T C -2.139 172.548 174.700 -0.022 0.000 1.208 51 T CA -0.859 61.211 62.100 -0.051 0.000 1.016 51 T CB 1.603 70.332 68.868 -0.230 0.000 1.192 51 T HN 0.612 nan 8.240 nan 0.000 0.491 52 D N 2.214 122.544 120.400 -0.116 0.000 2.198 52 D HA 0.396 5.036 4.640 -0.001 0.000 0.245 52 D C -0.985 175.234 176.300 -0.135 0.000 1.079 52 D CA 0.070 54.081 54.000 0.018 0.000 0.854 52 D CB 1.112 41.942 40.800 0.050 0.000 1.148 52 D HN 0.512 nan 8.370 nan 0.000 0.456 53 Y N 0.187 120.544 120.300 0.095 0.000 2.446 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 53 Y C 1.156 177.106 175.900 0.083 0.000 0.984 53 Y CA -0.388 57.761 58.100 0.081 0.000 1.058 53 Y CB 2.070 40.575 38.460 0.075 0.000 1.220 53 Y HN 0.670 nan 8.280 nan 0.000 0.455 54 G N 1.843 110.771 108.800 0.212 0.000 2.750 54 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.228 54 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.228 54 G C 0.726 175.692 174.900 0.110 0.000 1.367 54 G CA -0.063 45.128 45.100 0.151 0.000 0.871 54 G HN 0.881 nan 8.290 nan 0.000 0.560 55 I N -0.383 120.238 120.570 0.084 0.000 2.399 55 I HA -0.104 4.066 4.170 -0.001 0.000 0.254 55 I C 2.008 178.142 176.117 0.029 0.000 1.146 55 I CA 1.706 63.037 61.300 0.052 0.000 1.412 55 I CB -0.114 37.890 38.000 0.007 0.000 1.076 55 I HN 0.376 nan 8.210 nan 0.000 0.432 56 L N 0.266 121.528 121.223 0.065 0.000 2.857 56 L HA 0.174 4.513 4.340 -0.001 0.000 0.249 56 L C 0.042 177.102 176.870 0.318 0.000 1.172 56 L CA -0.202 54.704 54.840 0.111 0.000 0.980 56 L CB 0.215 42.319 42.059 0.075 0.000 1.299 56 L HN 0.176 nan 8.230 nan 0.000 0.535 57 Q N 1.327 121.258 119.800 0.219 0.000 2.426 57 Q HA -0.189 4.151 4.340 -0.001 0.000 0.359 57 Q C -0.209 175.939 176.000 0.247 0.000 1.381 57 Q CA 1.048 56.979 55.803 0.212 0.000 1.060 57 Q CB -1.517 27.329 28.738 0.179 0.000 1.253 57 Q HN 0.508 nan 8.270 nan 0.000 0.363 58 I N 1.141 121.866 120.570 0.259 0.000 2.441 58 I HA 0.084 4.253 4.170 -0.001 0.000 0.287 58 I C 1.249 177.555 176.117 0.314 0.000 1.049 58 I CA -0.123 61.310 61.300 0.222 0.000 1.381 58 I CB 0.673 38.784 38.000 0.184 0.000 1.409 58 I HN 0.179 nan 8.210 nan 0.000 0.523 59 N N 3.870 122.780 118.700 0.350 0.000 2.520 59 N HA -0.001 4.739 4.740 -0.001 0.000 0.273 59 N C 1.033 176.774 175.510 0.385 0.000 1.155 59 N CA -0.022 53.246 53.050 0.363 0.000 0.967 59 N CB 1.287 39.963 38.487 0.315 0.000 1.092 59 N HN 0.720 nan 8.380 nan 0.000 0.457 60 S N 3.272 119.147 115.700 0.291 0.000 2.481 60 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 60 S C 1.735 176.338 174.600 0.004 0.000 0.996 60 S CA 0.264 58.568 58.200 0.174 0.000 0.942 60 S CB 0.026 63.360 63.200 0.223 0.000 0.768 60 S HN 0.644 nan 8.310 nan 0.000 0.520 61 R N 0.589 121.053 120.500 -0.060 0.000 2.120 61 R HA 0.015 4.355 4.340 -0.001 0.000 0.234 61 R C 1.078 176.994 176.300 -0.640 0.000 1.123 61 R CA 1.674 57.558 56.100 -0.360 0.000 0.975 61 R CB -0.710 29.349 30.300 -0.403 0.000 0.866 61 R HN 0.674 nan 8.270 nan 0.000 0.446 62 W N -3.083 118.025 121.300 -0.320 0.000 3.283 62 W HA 0.238 4.898 4.660 -0.000 0.000 0.235 62 W C 1.276 177.350 176.519 -0.742 0.000 1.123 62 W CA -0.557 56.376 57.345 -0.687 0.000 1.534 62 W CB -0.264 28.482 29.460 -1.190 0.000 0.839 62 W HN -0.011 nan 8.180 nan 0.000 0.734 63 W N 0.262 121.685 121.300 0.205 0.000 2.872 63 W HA 0.252 4.912 4.660 -0.000 0.000 0.266 63 W C 0.843 177.394 176.519 0.053 0.000 1.276 63 W CA 0.070 57.485 57.345 0.118 0.000 1.471 63 W CB -0.400 29.119 29.460 0.098 0.000 1.071 63 W HN -0.292 nan 8.180 nan 0.000 0.619 64 c N -0.804 117.903 118.600 0.177 0.000 3.171 64 c HA 0.656 5.226 4.570 -0.001 0.000 0.308 64 c C -0.697 173.381 174.090 -0.020 0.000 1.334 64 c CA -1.381 54.982 56.329 0.057 0.000 1.473 64 c CB 1.106 43.616 42.510 0.000 0.000 1.866 64 c HN 0.145 nan 8.230 nan 0.000 0.465 65 N N 0.829 119.496 118.700 -0.054 0.000 2.424 65 N HA 0.474 5.214 4.740 -0.001 0.000 0.271 65 N C -0.093 175.360 175.510 -0.095 0.000 0.985 65 N CA -0.134 52.877 53.050 -0.065 0.000 0.921 65 N CB 1.045 39.503 38.487 -0.047 0.000 1.149 65 N HN 0.848 nan 8.380 nan 0.000 0.492 66 D N 2.127 122.479 120.400 -0.079 0.000 2.431 66 D HA 0.204 4.843 4.640 -0.001 0.000 0.213 66 D C 1.146 177.434 176.300 -0.020 0.000 1.130 66 D CA 0.075 54.034 54.000 -0.068 0.000 0.834 66 D CB -0.364 40.424 40.800 -0.019 0.000 0.985 66 D HN 0.676 nan 8.370 nan 0.000 0.504 67 G N 2.086 110.868 108.800 -0.029 0.000 2.196 67 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.268 67 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.268 67 G C 1.008 175.899 174.900 -0.015 0.000 0.975 67 G CA 0.737 45.824 45.100 -0.022 0.000 0.648 67 G HN 0.654 nan 8.290 nan 0.000 0.538 68 R N -0.882 119.615 120.500 -0.005 0.000 2.572 68 R HA 0.387 4.726 4.340 -0.001 0.000 0.370 68 R C -0.238 176.055 176.300 -0.011 0.000 1.005 68 R CA 0.265 56.363 56.100 -0.002 0.000 1.146 68 R CB 0.181 30.492 30.300 0.017 0.000 1.390 68 R HN 0.197 nan 8.270 nan 0.000 0.553 69 T N 3.219 117.756 114.554 -0.028 0.000 2.771 69 T HA 0.372 4.722 4.350 -0.001 0.000 0.281 69 T C -2.591 172.051 174.700 -0.097 0.000 0.982 69 T CA -1.668 60.401 62.100 -0.053 0.000 0.978 69 T CB 1.895 70.732 68.868 -0.052 0.000 0.930 69 T HN -0.030 nan 8.240 nan 0.000 0.447 70 P HA 0.097 nan 4.420 nan 0.000 0.263 70 P C 1.031 178.218 177.300 -0.189 0.000 1.175 70 P CA 0.591 63.616 63.100 -0.124 0.000 0.761 70 P CB 0.183 31.816 31.700 -0.112 0.000 0.794 71 G N 2.680 111.380 108.800 -0.167 0.000 2.473 71 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.307 71 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.307 71 G C 0.514 175.242 174.900 -0.286 0.000 0.937 71 G CA 0.573 45.551 45.100 -0.204 0.000 0.947 71 G HN 0.735 nan 8.290 nan 0.000 0.513 72 S N -0.386 115.173 115.700 -0.235 0.000 2.555 72 S HA 0.283 4.753 4.470 -0.001 0.000 0.293 72 S C 1.193 175.662 174.600 -0.219 0.000 1.248 72 S CA -0.033 58.017 58.200 -0.249 0.000 1.096 72 S CB 0.226 63.334 63.200 -0.153 0.000 0.881 72 S HN 0.554 nan 8.310 nan 0.000 0.498 73 R N 3.025 123.356 120.500 -0.282 0.000 2.553 73 R HA 0.346 4.686 4.340 -0.001 0.000 0.263 73 R C -0.155 176.086 176.300 -0.100 0.000 1.066 73 R CA -0.696 55.312 56.100 -0.153 0.000 1.135 73 R CB 0.438 30.688 30.300 -0.083 0.000 1.148 73 R HN 0.650 nan 8.270 nan 0.000 0.558 74 N N 1.406 120.084 118.700 -0.037 0.000 2.687 74 N HA 0.113 4.852 4.740 -0.001 0.000 0.275 74 N C 0.419 175.958 175.510 0.049 0.000 1.789 74 N CA -0.018 53.034 53.050 0.004 0.000 0.806 74 N CB 0.276 38.762 38.487 -0.002 0.000 1.256 74 N HN 0.553 nan 8.380 nan 0.000 0.500 75 L N -0.744 120.511 121.223 0.053 0.000 2.261 75 L HA -0.131 4.208 4.340 -0.001 0.000 0.216 75 L C 1.333 178.332 176.870 0.215 0.000 1.114 75 L CA 0.966 55.874 54.840 0.114 0.000 0.777 75 L CB -0.202 41.876 42.059 0.031 0.000 0.910 75 L HN 0.455 nan 8.230 nan 0.000 0.440 76 c N -0.702 118.047 118.600 0.248 0.000 2.791 76 c HA 0.142 4.712 4.570 -0.001 0.000 0.270 76 c C 1.319 175.473 174.090 0.107 0.000 1.257 76 c CA -0.415 56.033 56.329 0.198 0.000 1.699 76 c CB -1.521 41.122 42.510 0.222 0.000 1.904 76 c HN 0.743 nan 8.230 nan 0.000 0.603 77 N N 1.169 119.920 118.700 0.084 0.000 2.696 77 N HA -0.198 4.541 4.740 -0.001 0.000 0.256 77 N C -0.579 174.949 175.510 0.031 0.000 1.031 77 N CA 1.141 54.219 53.050 0.046 0.000 0.730 77 N CB -1.317 37.194 38.487 0.041 0.000 0.894 77 N HN 0.761 nan 8.380 nan 0.000 0.544 78 I N -4.007 116.579 120.570 0.026 0.000 2.908 78 I HA 0.667 4.837 4.170 -0.001 0.000 0.300 78 I C -2.787 173.317 176.117 -0.022 0.000 1.385 78 I CA -2.184 59.118 61.300 0.004 0.000 1.004 78 I CB 2.605 40.610 38.000 0.009 0.000 1.309 78 I HN -0.201 nan 8.210 nan 0.000 0.449 79 P HA 0.178 nan 4.420 nan 0.000 0.275 79 P C 0.539 177.757 177.300 -0.137 0.000 1.227 79 P CA -0.164 62.889 63.100 -0.078 0.000 0.781 79 P CB 1.502 33.166 31.700 -0.059 0.000 0.906 80 c N 1.797 120.242 118.600 -0.258 0.000 2.410 80 c HA -0.140 4.430 4.570 -0.001 0.000 0.281 80 c C 2.970 176.815 174.090 -0.408 0.000 1.318 80 c CA 1.838 57.865 56.329 -0.503 0.000 1.776 80 c CB -1.940 39.871 42.510 -1.165 0.000 1.942 80 c HN 0.721 nan 8.230 nan 0.000 0.508 81 S N 1.899 117.454 115.700 -0.241 0.000 2.419 81 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 81 S C 1.907 176.487 174.600 -0.033 0.000 1.019 81 S CA 1.362 59.512 58.200 -0.084 0.000 0.982 81 S CB -0.510 62.668 63.200 -0.037 0.000 0.789 81 S HN 0.663 nan 8.310 nan 0.000 0.490 82 A N 1.594 124.385 122.820 -0.048 0.000 2.070 82 A HA 0.222 4.541 4.320 -0.001 0.000 0.220 82 A C 2.109 179.694 177.584 0.001 0.000 1.159 82 A CA 1.028 53.055 52.037 -0.017 0.000 0.656 82 A CB -0.705 18.283 19.000 -0.020 0.000 0.800 82 A HN 0.598 nan 8.150 nan 0.000 0.453 83 L N -1.143 120.081 121.223 0.002 0.000 2.599 83 L HA 0.049 4.389 4.340 -0.001 0.000 0.230 83 L C 1.295 178.223 176.870 0.096 0.000 1.141 83 L CA -0.071 54.799 54.840 0.050 0.000 0.877 83 L CB -0.057 42.051 42.059 0.082 0.000 1.009 83 L HN 0.228 nan 8.230 nan 0.000 0.447 84 L N -1.155 120.124 121.223 0.094 0.000 2.640 84 L HA 0.181 4.521 4.340 -0.001 0.000 0.230 84 L C 1.326 178.247 176.870 0.085 0.000 1.123 84 L CA 0.496 55.405 54.840 0.115 0.000 0.900 84 L CB -0.122 42.019 42.059 0.136 0.000 1.146 84 L HN 0.050 nan 8.230 nan 0.000 0.484 85 S N -0.929 114.809 115.700 0.065 0.000 2.584 85 S HA 0.039 4.509 4.470 -0.001 0.000 0.270 85 S C 1.620 176.269 174.600 0.081 0.000 1.346 85 S CA 0.348 58.582 58.200 0.057 0.000 1.018 85 S CB 0.800 64.023 63.200 0.039 0.000 0.899 85 S HN 0.436 nan 8.310 nan 0.000 0.542 86 S N 1.301 117.044 115.700 0.072 0.000 2.522 86 S HA 0.002 4.472 4.470 -0.001 0.000 0.227 86 S C 0.260 174.946 174.600 0.144 0.000 0.986 86 S CA 0.336 58.590 58.200 0.091 0.000 0.929 86 S CB -0.384 62.826 63.200 0.016 0.000 0.769 86 S HN 0.793 nan 8.310 nan 0.000 0.529 87 D N 1.909 122.367 120.400 0.097 0.000 2.313 87 D HA 0.232 4.872 4.640 -0.001 0.000 0.239 87 D C 0.966 177.285 176.300 0.031 0.000 1.142 87 D CA -0.809 53.242 54.000 0.085 0.000 0.847 87 D CB 0.720 41.553 40.800 0.056 0.000 1.082 87 D HN 0.397 nan 8.370 nan 0.000 0.480 88 I N 0.799 121.350 120.570 -0.032 0.000 3.564 88 I HA 0.014 4.184 4.170 -0.001 0.000 0.294 88 I C 1.082 176.998 176.117 -0.335 0.000 1.289 88 I CA -0.174 61.012 61.300 -0.189 0.000 1.325 88 I CB -0.291 37.517 38.000 -0.320 0.000 1.039 88 I HN 0.139 nan 8.210 nan 0.000 0.474 89 T N 2.046 116.426 114.554 -0.290 0.000 2.624 89 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 89 T C 2.168 176.769 174.700 -0.165 0.000 1.041 89 T CA 2.261 64.209 62.100 -0.253 0.000 1.159 89 T CB -0.339 68.537 68.868 0.013 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.434 90 A N 1.186 123.950 122.820 -0.094 0.000 1.877 90 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 90 A C 2.654 180.191 177.584 -0.078 0.000 1.186 90 A CA 2.078 54.079 52.037 -0.061 0.000 0.620 90 A CB -0.970 18.013 19.000 -0.027 0.000 0.822 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.516 115.128 115.700 -0.094 0.000 2.370 91 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 91 S C 1.907 176.415 174.600 -0.154 0.000 1.033 91 S CA 1.504 59.653 58.200 -0.085 0.000 1.011 91 S CB -0.464 62.688 63.200 -0.080 0.000 0.852 91 S HN 0.348 nan 8.310 nan 0.000 0.457 92 V N 2.880 122.637 119.914 -0.261 0.000 2.358 92 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 92 V C 2.097 178.002 176.094 -0.315 0.000 1.047 92 V CA 1.512 63.596 62.300 -0.361 0.000 1.035 92 V CB -0.737 30.809 31.823 -0.462 0.000 0.658 92 V HN 0.427 nan 8.190 nan 0.000 0.452 93 N N -0.629 117.940 118.700 -0.219 0.000 2.188 93 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 93 N C 1.837 177.270 175.510 -0.127 0.000 1.018 93 N CA 1.687 54.636 53.050 -0.168 0.000 0.858 93 N CB -0.768 37.664 38.487 -0.091 0.000 0.989 93 N HN 0.544 nan 8.380 nan 0.000 0.426 94 c N 1.009 119.556 118.600 -0.090 0.000 2.466 94 c HA 0.167 4.736 4.570 -0.001 0.000 0.278 94 c C 2.763 176.787 174.090 -0.110 0.000 1.288 94 c CA 0.907 57.207 56.329 -0.050 0.000 1.722 94 c CB -1.182 41.328 42.510 0.001 0.000 2.017 94 c HN 0.465 nan 8.230 nan 0.000 0.488 95 A N 0.174 122.945 122.820 -0.082 0.000 1.978 95 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 95 A C 2.179 179.773 177.584 0.016 0.000 1.170 95 A CA 1.771 53.847 52.037 0.065 0.000 0.636 95 A CB -0.545 18.450 19.000 -0.008 0.000 0.810 95 A HN 0.774 nan 8.150 nan 0.000 0.448 96 K N -0.233 120.053 120.400 -0.191 0.000 2.097 96 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 96 K C 1.966 178.604 176.600 0.063 0.000 1.050 96 K CA 1.483 57.642 56.287 -0.213 0.000 0.938 96 K CB -0.112 32.050 32.500 -0.563 0.000 0.718 96 K HN 0.449 nan 8.250 nan 0.000 0.442 97 K N 0.589 120.985 120.400 -0.007 0.000 2.103 97 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 97 K C 2.098 178.659 176.600 -0.066 0.000 1.052 97 K CA 0.940 57.253 56.287 0.043 0.000 0.945 97 K CB -0.037 32.523 32.500 0.100 0.000 0.722 97 K HN 0.095 nan 8.250 nan 0.000 0.443 98 I N 0.646 121.001 120.570 -0.358 0.000 2.142 98 I HA -0.240 3.930 4.170 -0.001 0.000 0.240 98 I C 2.311 178.289 176.117 -0.231 0.000 1.078 98 I CA 0.952 61.841 61.300 -0.685 0.000 1.343 98 I CB -0.260 37.118 38.000 -1.037 0.000 1.046 98 I HN -0.041 nan 8.210 nan 0.000 0.405 99 V N 0.014 119.966 119.914 0.063 0.000 3.078 99 V HA -0.169 3.950 4.120 -0.001 0.000 0.265 99 V C 1.901 178.098 176.094 0.171 0.000 1.122 99 V CA 1.881 64.297 62.300 0.194 0.000 1.141 99 V CB -0.158 31.951 31.823 0.478 0.000 0.735 99 V HN 0.363 nan 8.190 nan 0.000 0.498 100 S N -0.829 114.963 115.700 0.154 0.000 2.540 100 S HA 0.056 4.525 4.470 -0.001 0.000 0.218 100 S C 1.201 175.854 174.600 0.088 0.000 0.977 100 S CA 0.373 58.653 58.200 0.133 0.000 0.918 100 S CB 0.095 63.395 63.200 0.166 0.000 0.806 100 S HN 0.680 nan 8.310 nan 0.000 0.496 101 D N 1.194 121.635 120.400 0.069 0.000 2.363 101 D HA 0.183 4.822 4.640 -0.001 0.000 0.226 101 D C 1.394 177.713 176.300 0.032 0.000 1.020 101 D CA 0.839 54.886 54.000 0.078 0.000 0.892 101 D CB -0.180 40.718 40.800 0.163 0.000 0.900 101 D HN 0.439 nan 8.370 nan 0.000 0.531 102 G N 0.378 109.193 108.800 0.027 0.000 2.192 102 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.193 102 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.193 102 G C 0.732 175.639 174.900 0.012 0.000 0.999 102 G CA 0.105 45.214 45.100 0.015 0.000 0.659 102 G HN 0.435 nan 8.290 nan 0.000 0.503 103 N N -0.036 118.665 118.700 0.002 0.000 2.194 103 N HA 0.384 5.124 4.740 -0.001 0.000 0.231 103 N C 1.497 177.008 175.510 0.002 0.000 1.247 103 N CA 0.876 53.926 53.050 0.001 0.000 0.884 103 N CB 0.574 39.044 38.487 -0.029 0.000 1.146 103 N HN 1.108 nan 8.380 nan 0.000 0.516 104 G N 1.909 110.725 108.800 0.028 0.000 2.594 104 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.297 104 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.297 104 G C 0.574 175.336 174.900 -0.230 0.000 1.273 104 G CA 0.409 45.531 45.100 0.037 0.000 0.974 104 G HN 0.261 nan 8.290 nan 0.000 0.552 105 M N 1.519 120.710 119.600 -0.681 0.000 2.618 105 M HA 0.067 4.547 4.480 -0.001 0.000 0.240 105 M C 1.869 177.906 176.300 -0.438 0.000 1.123 105 M CA 0.282 55.027 55.300 -0.925 0.000 1.060 105 M CB -0.271 30.885 32.600 -2.407 0.000 1.535 105 M HN 0.445 nan 8.290 nan 0.000 0.507 106 N N 1.049 119.668 118.700 -0.135 0.000 2.520 106 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 106 N C 1.542 177.078 175.510 0.043 0.000 1.068 106 N CA 0.777 53.921 53.050 0.158 0.000 0.911 106 N CB 0.099 38.682 38.487 0.159 0.000 0.961 106 N HN 0.342 nan 8.380 nan 0.000 0.446 107 A N -0.141 122.591 122.820 -0.147 0.000 2.121 107 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 107 A C 0.556 177.890 177.584 -0.417 0.000 1.154 107 A CA 0.348 52.174 52.037 -0.352 0.000 0.679 107 A CB -0.129 18.469 19.000 -0.670 0.000 0.795 107 A HN 0.261 nan 8.150 nan 0.000 0.458 108 W N 0.300 121.573 121.300 -0.045 0.000 2.283 108 W HA 0.377 5.036 4.660 -0.001 0.000 0.317 108 W C 0.656 177.241 176.519 0.110 0.000 1.042 108 W CA -0.974 56.379 57.345 0.014 0.000 1.348 108 W CB 1.023 30.460 29.460 -0.038 0.000 1.216 108 W HN -0.026 nan 8.180 nan 0.000 0.404 109 V N 3.925 123.968 119.914 0.214 0.000 2.252 109 V HA -0.366 3.754 4.120 -0.001 0.000 0.249 109 V C 2.368 178.557 176.094 0.158 0.000 1.056 109 V CA 2.892 65.286 62.300 0.157 0.000 1.022 109 V CB -1.112 30.768 31.823 0.095 0.000 0.641 109 V HN 0.688 nan 8.190 nan 0.000 0.445 110 A N -1.256 121.671 122.820 0.178 0.000 1.978 110 A HA -0.305 4.014 4.320 -0.001 0.000 0.220 110 A C 1.935 179.583 177.584 0.107 0.000 1.170 110 A CA 2.154 54.264 52.037 0.122 0.000 0.636 110 A CB -0.914 18.188 19.000 0.170 0.000 0.810 110 A HN 0.778 nan 8.150 nan 0.000 0.448 111 W N 0.708 122.029 121.300 0.035 0.000 2.379 111 W HA -0.149 4.511 4.660 -0.000 0.000 0.307 111 W C 2.352 178.851 176.519 -0.033 0.000 1.200 111 W CA 1.892 59.222 57.345 -0.024 0.000 1.297 111 W CB -0.167 29.268 29.460 -0.041 0.000 1.140 111 W HN 0.244 nan 8.180 nan 0.000 0.507 112 R N -0.042 120.523 120.500 0.107 0.000 2.120 112 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 112 R C 1.750 177.917 176.300 -0.222 0.000 1.123 112 R CA 1.836 57.874 56.100 -0.103 0.000 0.975 112 R CB -0.845 29.519 30.300 0.107 0.000 0.866 112 R HN 0.453 nan 8.270 nan 0.000 0.446 113 N N -0.350 118.252 118.700 -0.163 0.000 2.395 113 N HA 0.010 4.749 4.740 -0.001 0.000 0.175 113 N C 1.460 176.795 175.510 -0.292 0.000 1.029 113 N CA 0.301 53.238 53.050 -0.189 0.000 0.897 113 N CB 0.293 38.701 38.487 -0.132 0.000 0.991 113 N HN 0.033 nan 8.380 nan 0.000 0.441 114 R N -0.679 119.587 120.500 -0.391 0.000 2.453 114 R HA 0.290 4.630 4.340 -0.001 0.000 0.233 114 R C 0.997 177.059 176.300 -0.397 0.000 0.895 114 R CA 0.283 56.056 56.100 -0.545 0.000 1.028 114 R CB 0.105 29.698 30.300 -1.180 0.000 1.255 114 R HN 0.262 nan 8.270 nan 0.000 0.571 115 c N 0.548 118.868 118.600 -0.466 0.000 2.478 115 c HA 0.234 4.804 4.570 -0.001 0.000 0.397 115 c C 1.252 174.961 174.090 -0.635 0.000 1.360 115 c CA -0.514 55.535 56.329 -0.468 0.000 2.191 115 c CB 0.155 42.330 42.510 -0.557 0.000 2.654 115 c HN 0.238 nan 8.230 nan 0.000 0.548 116 K N 1.250 120.978 120.400 -1.120 0.000 2.511 116 K HA 0.309 4.628 4.320 -0.001 0.000 0.280 116 K C 1.151 177.527 176.600 -0.373 0.000 1.008 116 K CA 1.315 57.058 56.287 -0.907 0.000 1.050 116 K CB -0.157 31.747 32.500 -0.994 0.000 0.889 116 K HN 0.647 nan 8.250 nan 0.000 0.484 117 G N 2.100 110.784 108.800 -0.192 0.000 2.184 117 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 117 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 117 G C 0.261 175.124 174.900 -0.061 0.000 0.975 117 G CA 0.619 45.663 45.100 -0.093 0.000 0.642 117 G HN 0.760 nan 8.290 nan 0.000 0.536 118 T N -0.632 113.887 114.554 -0.058 0.000 2.937 118 T HA 0.499 4.848 4.350 -0.001 0.000 0.283 118 T C -0.401 174.330 174.700 0.051 0.000 1.012 118 T CA 0.268 62.368 62.100 -0.000 0.000 0.997 118 T CB 1.393 70.275 68.868 0.023 0.000 1.136 118 T HN 0.120 nan 8.240 nan 0.000 0.551 119 D N 1.926 122.365 120.400 0.065 0.000 2.517 119 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 119 D C 1.642 178.026 176.300 0.141 0.000 1.158 119 D CA -0.408 53.638 54.000 0.077 0.000 0.992 119 D CB -0.291 40.532 40.800 0.038 0.000 1.058 119 D HN 0.341 nan 8.370 nan 0.000 0.516 120 V N 1.526 121.564 119.914 0.208 0.000 2.867 120 V HA -0.219 3.901 4.120 -0.001 0.000 0.260 120 V C 2.000 178.290 176.094 0.327 0.000 1.099 120 V CA 1.388 63.906 62.300 0.364 0.000 1.122 120 V CB -0.868 31.141 31.823 0.310 0.000 0.708 120 V HN 0.356 nan 8.190 nan 0.000 0.490 121 Q N 1.646 121.559 119.800 0.188 0.000 2.364 121 Q HA 0.004 4.344 4.340 -0.001 0.000 0.209 121 Q C 2.069 178.130 176.000 0.101 0.000 0.977 121 Q CA 1.789 57.678 55.803 0.143 0.000 0.885 121 Q CB -0.684 28.109 28.738 0.093 0.000 0.941 121 Q HN 0.738 nan 8.270 nan 0.000 0.464 122 A N -0.850 121.994 122.820 0.040 0.000 2.015 122 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 122 A C 1.450 178.921 177.584 -0.188 0.000 1.163 122 A CA 1.002 52.971 52.037 -0.113 0.000 0.646 122 A CB -0.974 17.891 19.000 -0.224 0.000 0.806 122 A HN 0.654 nan 8.150 nan 0.000 0.448 123 W N 0.182 121.530 121.300 0.080 0.000 2.595 123 W HA 0.078 4.738 4.660 -0.000 0.000 0.257 123 W C 1.552 178.115 176.519 0.073 0.000 1.267 123 W CA 0.871 58.271 57.345 0.092 0.000 1.300 123 W CB -0.095 29.438 29.460 0.120 0.000 1.120 123 W HN 0.489 nan 8.180 nan 0.000 0.618 124 I N -1.804 118.890 120.570 0.206 0.000 3.974 124 I HA 0.338 4.508 4.170 -0.001 0.000 0.334 124 I C 0.904 177.063 176.117 0.070 0.000 1.437 124 I CA -0.634 60.748 61.300 0.137 0.000 1.113 124 I CB -0.374 37.706 38.000 0.134 0.000 1.063 124 I HN -0.291 nan 8.210 nan 0.000 0.400 125 R N 2.112 122.632 120.500 0.034 0.000 2.489 125 R HA 0.297 4.637 4.340 -0.001 0.000 0.287 125 R C 1.232 177.533 176.300 0.003 0.000 1.053 125 R CA 1.384 57.485 56.100 0.002 0.000 1.036 125 R CB 0.413 30.689 30.300 -0.040 0.000 0.966 125 R HN 0.581 nan 8.270 nan 0.000 0.432 126 G N 2.468 111.271 108.800 0.005 0.000 2.179 126 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 126 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 126 G C 0.772 175.679 174.900 0.012 0.000 0.977 126 G CA 0.293 45.395 45.100 0.005 0.000 0.641 126 G HN 0.690 nan 8.290 nan 0.000 0.533 127 c N 0.537 119.150 118.600 0.021 0.000 2.512 127 c HA 0.277 4.847 4.570 -0.001 0.000 0.276 127 c C 1.719 175.822 174.090 0.021 0.000 1.368 127 c CA 0.417 56.760 56.329 0.024 0.000 1.755 127 c CB -0.652 41.879 42.510 0.035 0.000 2.008 127 c HN 0.670 nan 8.230 nan 0.000 0.511 128 R N 0.743 121.256 120.500 0.022 0.000 2.955 128 R HA -0.185 4.155 4.340 -0.001 0.000 0.239 128 R C -0.405 175.906 176.300 0.019 0.000 0.848 128 R CA 0.221 56.333 56.100 0.019 0.000 0.586 128 R CB -1.865 28.443 30.300 0.014 0.000 1.098 128 R HN 0.592 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502