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 1n62_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKAHIELTIN GHPVEALVEP RTLLIHFIRE QQNLTGAHIG CDTSHCGACT DATA SEQUENCE VDLDGMSVKS CTMFAVQANG ASITTIEGMA APDGTLSALQ EGFRMMHGLQ DATA SEQUENCE CGYCTPGMIM RSHRLLQENP SPTEAEIRFG IGGNLCRCTG YQNIVKAIQY DATA SEQUENCE AAAKINGVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 K N 0.601 121.002 120.400 0.000 0.000 2.494 3 K HA 0.342 4.662 4.320 -0.000 0.000 0.273 3 K C 0.628 177.234 176.600 0.010 0.000 0.970 3 K CA 0.835 57.124 56.287 0.004 0.000 0.963 3 K CB 0.597 33.110 32.500 0.021 0.000 0.913 3 K HN 0.719 nan 8.250 nan 0.000 0.502 4 A N 2.160 124.978 122.820 -0.003 0.000 2.306 4 A HA 0.193 4.513 4.320 -0.000 0.000 0.314 4 A C -0.959 176.643 177.584 0.030 0.000 1.164 4 A CA -0.482 51.556 52.037 0.002 0.000 0.822 4 A CB 0.499 19.475 19.000 -0.039 0.000 1.130 4 A HN 0.791 nan 8.150 nan 0.000 0.496 5 H N 1.682 120.731 119.070 -0.034 0.000 2.562 5 H HA 0.590 5.146 4.556 -0.000 0.000 0.314 5 H C -0.235 175.067 175.328 -0.044 0.000 1.079 5 H CA -0.197 55.834 56.048 -0.029 0.000 1.349 5 H CB 0.482 30.236 29.762 -0.013 0.000 1.432 5 H HN 0.638 nan 8.280 nan 0.000 0.479 6 I N 1.044 121.281 120.570 -0.555 0.000 2.740 6 I HA 0.606 4.776 4.170 -0.000 0.000 0.303 6 I C -1.093 174.733 176.117 -0.485 0.000 1.044 6 I CA -0.968 60.085 61.300 -0.412 0.000 1.064 6 I CB 2.695 40.500 38.000 -0.324 0.000 1.249 6 I HN 0.527 nan 8.210 nan 0.000 0.433 7 E N 5.617 125.670 120.200 -0.246 0.000 2.256 7 E HA 0.751 5.101 4.350 -0.000 0.000 0.268 7 E C -1.181 175.383 176.600 -0.059 0.000 0.877 7 E CA -0.729 55.595 56.400 -0.126 0.000 0.757 7 E CB 2.960 32.633 29.700 -0.046 0.000 1.183 7 E HN 0.705 nan 8.360 nan 0.000 0.418 8 L N -1.662 119.553 121.223 -0.013 0.000 2.828 8 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 8 L C -1.035 175.858 176.870 0.039 0.000 1.106 8 L CA -0.966 53.880 54.840 0.010 0.000 0.955 8 L CB 2.142 44.206 42.059 0.009 0.000 1.558 8 L HN 0.265 nan 8.230 nan 0.000 0.386 9 T N 1.573 116.150 114.554 0.038 0.000 2.824 9 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 9 T C -0.563 174.165 174.700 0.047 0.000 0.993 9 T CA -0.148 61.976 62.100 0.040 0.000 0.967 9 T CB 1.295 70.171 68.868 0.013 0.000 0.960 9 T HN 0.447 nan 8.240 nan 0.000 0.441 10 I N 2.815 123.425 120.570 0.065 0.000 2.447 10 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 10 I C 0.113 176.268 176.117 0.063 0.000 1.023 10 I CA -0.919 60.417 61.300 0.060 0.000 1.083 10 I CB 1.577 39.620 38.000 0.072 0.000 1.245 10 I HN 0.781 nan 8.210 nan 0.000 0.434 11 N N 4.331 123.040 118.700 0.015 0.000 2.721 11 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 11 N C 0.924 176.339 175.510 -0.159 0.000 1.072 11 N CA 0.603 53.645 53.050 -0.013 0.000 0.710 11 N CB -0.679 37.847 38.487 0.065 0.000 0.993 11 N HN 1.190 nan 8.380 nan 0.000 0.547 12 G N -1.350 107.345 108.800 -0.175 0.000 2.179 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 12 G C -0.217 174.436 174.900 -0.412 0.000 0.977 12 G CA 0.520 45.446 45.100 -0.291 0.000 0.641 12 G HN 0.657 nan 8.290 nan 0.000 0.533 13 H N 0.791 119.862 119.070 0.002 0.000 2.492 13 H HA 0.445 5.001 4.556 -0.000 0.000 0.345 13 H C -2.370 172.967 175.328 0.014 0.000 1.136 13 H CA -1.763 54.288 56.048 0.005 0.000 1.202 13 H CB 1.898 31.660 29.762 0.000 0.000 1.524 13 H HN 0.133 nan 8.280 nan 0.000 0.506 14 P HA 0.071 nan 4.420 nan 0.000 0.271 14 P C -0.384 176.975 177.300 0.099 0.000 1.216 14 P CA -0.184 62.971 63.100 0.092 0.000 0.771 14 P CB 1.061 32.805 31.700 0.073 0.000 0.864 15 V N 3.547 123.514 119.914 0.088 0.000 2.656 15 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 15 V C 0.148 176.287 176.094 0.076 0.000 1.051 15 V CA -0.565 61.795 62.300 0.100 0.000 0.893 15 V CB 1.986 33.897 31.823 0.147 0.000 0.999 15 V HN 0.655 nan 8.190 nan 0.000 0.426 16 E N 3.758 124.008 120.200 0.082 0.000 2.272 16 E HA 0.900 5.250 4.350 -0.000 0.000 0.269 16 E C -0.917 175.727 176.600 0.074 0.000 0.877 16 E CA -0.958 55.456 56.400 0.025 0.000 0.755 16 E CB 2.883 32.662 29.700 0.131 0.000 1.192 16 E HN 0.815 nan 8.360 nan 0.000 0.422 17 A N 2.671 125.461 122.820 -0.050 0.000 2.610 17 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 17 A C -1.631 175.961 177.584 0.014 0.000 1.086 17 A CA -0.888 51.202 52.037 0.087 0.000 0.677 17 A CB 1.296 20.465 19.000 0.281 0.000 1.278 17 A HN 0.550 nan 8.150 nan 0.000 0.414 18 L N 1.243 122.534 121.223 0.113 0.000 2.307 18 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 18 L C -0.447 176.456 176.870 0.054 0.000 1.023 18 L CA -0.969 53.924 54.840 0.089 0.000 0.810 18 L CB 1.657 43.784 42.059 0.113 0.000 1.231 18 L HN 0.741 nan 8.230 nan 0.000 0.423 19 V N -0.535 119.376 119.914 -0.005 0.000 2.925 19 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 19 V C -0.368 175.718 176.094 -0.013 0.000 1.104 19 V CA -0.997 61.298 62.300 -0.008 0.000 0.954 19 V CB 1.858 33.614 31.823 -0.112 0.000 1.022 19 V HN 0.710 nan 8.190 nan 0.000 0.427 20 E N 3.640 123.844 120.200 0.006 0.000 2.392 20 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 20 E C -1.833 174.735 176.600 -0.053 0.000 1.024 20 E CA -1.229 55.159 56.400 -0.019 0.000 0.903 20 E CB 1.234 30.933 29.700 -0.003 0.000 0.963 20 E HN 0.571 nan 8.360 nan 0.000 0.432 21 P HA -0.210 nan 4.420 nan 0.000 0.218 21 P C 1.010 178.109 177.300 -0.334 0.000 1.148 21 P CA 1.468 64.446 63.100 -0.203 0.000 0.822 21 P CB 0.092 31.654 31.700 -0.231 0.000 0.784 22 R N -1.692 118.661 120.500 -0.245 0.000 2.307 22 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 22 R C 0.180 176.599 176.300 0.198 0.000 1.000 22 R CA 0.485 56.466 56.100 -0.197 0.000 1.023 22 R CB -1.322 28.936 30.300 -0.071 0.000 0.908 22 R HN -0.051 nan 8.270 nan 0.000 0.473 23 T N 2.520 117.176 114.554 0.169 0.000 2.867 23 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 23 T C 0.188 175.107 174.700 0.364 0.000 0.989 23 T CA -0.099 62.154 62.100 0.254 0.000 1.159 23 T CB 0.600 69.582 68.868 0.189 0.000 0.928 23 T HN 0.133 nan 8.240 nan 0.000 0.538 24 L N 3.988 125.422 121.223 0.351 0.000 2.439 24 L HA 0.153 4.493 4.340 -0.000 0.000 0.269 24 L C 1.754 178.708 176.870 0.141 0.000 1.179 24 L CA -0.654 54.290 54.840 0.173 0.000 0.828 24 L CB 0.325 42.408 42.059 0.039 0.000 1.106 24 L HN 0.547 nan 8.230 nan 0.000 0.467 25 L N 3.185 124.445 121.223 0.062 0.000 2.081 25 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 25 L C 2.008 178.937 176.870 0.097 0.000 1.080 25 L CA 1.789 56.694 54.840 0.108 0.000 0.754 25 L CB -0.473 41.609 42.059 0.039 0.000 0.893 25 L HN 0.674 nan 8.230 nan 0.000 0.433 26 I N -0.730 119.812 120.570 -0.047 0.000 2.226 26 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 26 I C 2.312 178.392 176.117 -0.062 0.000 1.100 26 I CA 1.810 63.044 61.300 -0.111 0.000 1.374 26 I CB -0.508 37.352 38.000 -0.234 0.000 1.057 26 I HN 0.456 nan 8.210 nan 0.000 0.413 27 H N -1.640 117.480 119.070 0.084 0.000 2.395 27 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 27 H C 1.912 177.300 175.328 0.100 0.000 1.070 27 H CA 1.604 57.701 56.048 0.083 0.000 1.356 27 H CB -0.261 29.558 29.762 0.095 0.000 1.401 27 H HN 0.387 nan 8.280 nan 0.000 0.524 28 F N 1.387 121.416 119.950 0.132 0.000 2.095 28 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 28 F C 2.009 177.835 175.800 0.043 0.000 1.104 28 F CA 1.349 59.394 58.000 0.075 0.000 1.232 28 F CB -0.468 38.564 39.000 0.053 0.000 0.987 28 F HN 0.049 nan 8.300 nan 0.000 0.475 29 I N -0.062 120.446 120.570 -0.104 0.000 2.179 29 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 29 I C 2.589 178.599 176.117 -0.179 0.000 1.088 29 I CA 1.509 62.687 61.300 -0.203 0.000 1.357 29 I CB -0.435 37.531 38.000 -0.056 0.000 1.051 29 I HN 0.087 nan 8.210 nan 0.000 0.409 30 R N 0.106 120.562 120.500 -0.074 0.000 2.062 30 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 30 R C 2.209 178.488 176.300 -0.035 0.000 1.125 30 R CA 0.921 57.001 56.100 -0.035 0.000 0.966 30 R CB -0.046 30.277 30.300 0.039 0.000 0.861 30 R HN 0.310 nan 8.270 nan 0.000 0.433 31 E N 0.477 120.670 120.200 -0.011 0.000 2.102 31 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 31 E C 1.973 178.537 176.600 -0.059 0.000 0.971 31 E CA 0.972 57.369 56.400 -0.005 0.000 0.821 31 E CB 0.185 29.909 29.700 0.040 0.000 0.777 31 E HN 0.398 nan 8.360 nan 0.000 0.460 32 Q N 0.021 119.738 119.800 -0.137 0.000 2.165 32 Q HA 0.027 4.367 4.340 -0.000 0.000 0.197 32 Q C 1.879 177.718 176.000 -0.268 0.000 0.952 32 Q CA 0.588 56.282 55.803 -0.182 0.000 0.848 32 Q CB 0.299 28.936 28.738 -0.167 0.000 0.931 32 Q HN 0.073 nan 8.270 nan 0.000 0.470 33 Q N 0.206 119.758 119.800 -0.413 0.000 2.425 33 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 33 Q C -0.099 175.792 176.000 -0.181 0.000 0.933 33 Q CA 0.189 55.798 55.803 -0.322 0.000 0.939 33 Q CB 0.345 28.830 28.738 -0.422 0.000 1.044 33 Q HN 0.292 nan 8.270 nan 0.000 0.513 34 N N 0.127 118.740 118.700 -0.145 0.000 2.725 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 34 N C -0.984 174.476 175.510 -0.084 0.000 1.103 34 N CA 0.506 53.503 53.050 -0.088 0.000 0.707 34 N CB -1.642 36.803 38.487 -0.070 0.000 1.043 34 N HN 0.262 nan 8.380 nan 0.000 0.553 35 L N 0.910 122.070 121.223 -0.105 0.000 2.407 35 L HA 0.227 4.567 4.340 -0.000 0.000 0.261 35 L C 1.371 178.185 176.870 -0.093 0.000 1.108 35 L CA -0.152 54.630 54.840 -0.096 0.000 0.995 35 L CB 0.315 42.311 42.059 -0.105 0.000 1.349 35 L HN 0.153 nan 8.230 nan 0.000 0.423 36 T N -3.535 110.978 114.554 -0.069 0.000 3.219 36 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 36 T C 1.728 176.365 174.700 -0.104 0.000 1.099 36 T CA 0.307 62.381 62.100 -0.043 0.000 0.988 36 T CB 0.486 69.364 68.868 0.017 0.000 0.999 36 T HN 0.549 nan 8.240 nan 0.000 0.550 37 G N 1.993 110.681 108.800 -0.187 0.000 2.433 37 G HA2 0.197 4.157 3.960 -0.000 0.000 0.216 37 G HA3 0.197 4.157 3.960 -0.000 0.000 0.216 37 G C 0.868 175.346 174.900 -0.703 0.000 1.186 37 G CA 0.161 45.051 45.100 -0.351 0.000 0.779 37 G HN 0.856 nan 8.290 nan 0.000 0.543 38 A N 0.036 122.590 122.820 -0.444 0.000 2.531 38 A HA 0.477 4.797 4.320 -0.000 0.000 0.236 38 A C -0.279 177.041 177.584 -0.441 0.000 1.062 38 A CA 0.154 51.941 52.037 -0.418 0.000 0.760 38 A CB -0.118 18.751 19.000 -0.218 0.000 0.995 38 A HN 0.631 nan 8.150 nan 0.000 0.501 39 H N -0.178 118.733 119.070 -0.265 0.000 2.834 39 H HA 0.600 5.156 4.556 -0.000 0.000 0.369 39 H C -0.899 174.315 175.328 -0.189 0.000 1.174 39 H CA -0.869 54.969 56.048 -0.350 0.000 1.165 39 H CB 1.815 31.001 29.762 -0.959 0.000 1.820 39 H HN 0.564 nan 8.280 nan 0.000 0.558 40 I N 1.099 121.733 120.570 0.106 0.000 2.354 40 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 40 I C 0.759 177.022 176.117 0.244 0.000 0.989 40 I CA 0.055 61.425 61.300 0.116 0.000 1.188 40 I CB 1.664 39.724 38.000 0.100 0.000 1.342 40 I HN 0.877 nan 8.210 nan 0.000 0.457 41 G N 4.788 113.703 108.800 0.192 0.000 3.079 41 G HA2 0.289 4.249 3.960 -0.000 0.000 0.233 41 G HA3 0.289 4.249 3.960 -0.000 0.000 0.233 41 G C 0.035 175.012 174.900 0.129 0.000 1.062 41 G CA 0.212 45.445 45.100 0.221 0.000 0.809 41 G HN 0.721 nan 8.290 nan 0.000 0.535 42 C N -0.880 118.481 119.300 0.102 0.000 3.295 42 C HA 0.689 5.149 4.460 -0.000 0.000 0.341 42 C C -0.941 174.093 174.990 0.073 0.000 1.418 42 C CA -0.197 58.874 59.018 0.089 0.000 1.240 42 C CB 1.692 29.500 27.740 0.112 0.000 1.562 42 C HN 0.169 nan 8.230 nan 0.000 0.457 43 D N -0.730 119.716 120.400 0.076 0.000 2.571 43 D HA 0.203 4.843 4.640 -0.000 0.000 0.239 43 D C 0.836 177.174 176.300 0.064 0.000 1.267 43 D CA 0.663 54.700 54.000 0.062 0.000 0.823 43 D CB -0.273 40.564 40.800 0.062 0.000 1.056 43 D HN 0.960 nan 8.370 nan 0.000 0.494 44 T N -4.494 110.115 114.554 0.092 0.000 3.192 44 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 44 T C 0.502 175.164 174.700 -0.063 0.000 0.947 44 T CA 0.202 62.363 62.100 0.102 0.000 0.916 44 T CB -0.105 68.934 68.868 0.285 0.000 1.169 44 T HN -0.058 nan 8.240 nan 0.000 0.540 45 S N 0.385 116.039 115.700 -0.076 0.000 3.315 45 S HA -0.194 4.276 4.470 -0.000 0.000 0.283 45 S C 0.630 175.071 174.600 -0.266 0.000 1.279 45 S CA 1.162 59.255 58.200 -0.178 0.000 0.984 45 S CB -2.076 60.994 63.200 -0.217 0.000 1.184 45 S HN 0.853 nan 8.310 nan 0.000 0.653 46 H N -0.009 119.057 119.070 -0.008 0.000 2.431 46 H HA 0.108 4.664 4.556 -0.000 0.000 0.295 46 H C 2.464 177.794 175.328 0.004 0.000 1.038 46 H CA 1.514 57.559 56.048 -0.004 0.000 1.360 46 H CB -0.147 29.618 29.762 0.005 0.000 1.433 46 H HN 0.785 nan 8.280 nan 0.000 0.536 47 C N -0.689 118.688 119.300 0.129 0.000 2.485 47 C HA 0.393 4.853 4.460 -0.000 0.000 0.277 47 C C 2.288 177.319 174.990 0.069 0.000 1.376 47 C CA 0.424 59.507 59.018 0.109 0.000 1.759 47 C CB -0.515 27.293 27.740 0.114 0.000 1.970 47 C HN 0.714 nan 8.230 nan 0.000 0.509 48 G N 0.500 109.317 108.800 0.028 0.000 2.184 48 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 48 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 48 G C 1.209 176.106 174.900 -0.006 0.000 0.975 48 G CA 0.787 45.889 45.100 0.003 0.000 0.642 48 G HN 1.467 nan 8.290 nan 0.000 0.536 49 A N -0.160 122.665 122.820 0.007 0.000 2.067 49 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 49 A C 2.501 180.033 177.584 -0.087 0.000 1.158 49 A CA 2.344 54.365 52.037 -0.027 0.000 0.661 49 A CB -0.862 18.141 19.000 0.004 0.000 0.801 49 A HN 1.797 nan 8.150 nan 0.000 0.452 50 C N -1.817 117.441 119.300 -0.071 0.000 2.625 50 C HA 0.326 4.786 4.460 -0.000 0.000 0.285 50 C C 0.859 175.794 174.990 -0.091 0.000 1.279 50 C CA -0.452 58.509 59.018 -0.095 0.000 1.698 50 C CB -2.221 25.467 27.740 -0.086 0.000 1.821 50 C HN 0.320 nan 8.230 nan 0.000 0.600 51 T N 2.817 117.323 114.554 -0.080 0.000 2.888 51 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 51 T C 0.291 174.949 174.700 -0.071 0.000 1.001 51 T CA 0.570 62.631 62.100 -0.065 0.000 1.147 51 T CB 0.794 69.633 68.868 -0.049 0.000 0.931 51 T HN 0.779 nan 8.240 nan 0.000 0.541 52 V N 0.516 120.398 119.914 -0.053 0.000 3.074 52 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 52 V C -0.772 175.313 176.094 -0.015 0.000 1.117 52 V CA -1.371 60.904 62.300 -0.043 0.000 1.014 52 V CB 2.320 34.119 31.823 -0.041 0.000 1.057 52 V HN 0.649 nan 8.190 nan 0.000 0.438 53 D N 1.413 121.816 120.400 0.005 0.000 2.274 53 D HA 0.600 5.240 4.640 -0.000 0.000 0.239 53 D C -0.880 175.434 176.300 0.023 0.000 1.104 53 D CA -0.005 54.018 54.000 0.039 0.000 0.840 53 D CB 1.356 42.228 40.800 0.120 0.000 1.100 53 D HN 0.858 nan 8.370 nan 0.000 0.477 54 L N 3.622 124.854 121.223 0.014 0.000 2.446 54 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 54 L C -0.962 175.911 176.870 0.005 0.000 0.975 54 L CA -0.610 54.235 54.840 0.008 0.000 0.848 54 L CB 1.264 43.323 42.059 -0.001 0.000 1.225 54 L HN 0.376 nan 8.230 nan 0.000 0.410 55 D N 4.556 124.960 120.400 0.007 0.000 2.686 55 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 55 D C 1.076 177.377 176.300 0.001 0.000 1.160 55 D CA 1.714 55.716 54.000 0.003 0.000 0.645 55 D CB -0.844 39.955 40.800 -0.001 0.000 1.039 55 D HN 1.166 nan 8.370 nan 0.000 0.423 56 G N -1.289 107.514 108.800 0.005 0.000 2.148 56 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 56 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 56 G C 0.299 175.193 174.900 -0.010 0.000 0.981 56 G CA 0.686 45.783 45.100 -0.006 0.000 0.670 56 G HN 0.471 nan 8.290 nan 0.000 0.528 57 M N 0.304 119.902 119.600 -0.004 0.000 2.591 57 M HA 0.519 4.999 4.480 -0.000 0.000 0.306 57 M C -0.154 176.143 176.300 -0.005 0.000 1.190 57 M CA -0.659 54.636 55.300 -0.009 0.000 0.889 57 M CB 2.372 34.965 32.600 -0.012 0.000 1.728 57 M HN 0.003 nan 8.290 nan 0.000 0.458 58 S N 1.684 117.377 115.700 -0.011 0.000 2.465 58 S HA 0.551 5.021 4.470 -0.000 0.000 0.279 58 S C -0.518 174.066 174.600 -0.026 0.000 1.201 58 S CA -0.708 57.484 58.200 -0.013 0.000 1.053 58 S CB 0.582 63.773 63.200 -0.015 0.000 0.953 58 S HN 0.429 nan 8.310 nan 0.000 0.488 59 V N 4.312 124.208 119.914 -0.030 0.000 2.656 59 V HA 0.340 4.460 4.120 -0.000 0.000 0.307 59 V C -0.200 175.862 176.094 -0.054 0.000 1.051 59 V CA -1.019 61.255 62.300 -0.043 0.000 0.893 59 V CB 2.036 33.836 31.823 -0.038 0.000 0.999 59 V HN 0.724 nan 8.190 nan 0.000 0.426 60 K N 2.325 122.685 120.400 -0.067 0.000 2.262 60 K HA 0.137 4.457 4.320 -0.000 0.000 0.288 60 K C 1.216 177.761 176.600 -0.092 0.000 1.090 60 K CA 0.161 56.401 56.287 -0.078 0.000 0.918 60 K CB 0.595 33.044 32.500 -0.086 0.000 1.139 60 K HN 0.869 nan 8.250 nan 0.000 0.462 61 S N 0.410 116.059 115.700 -0.085 0.000 2.547 61 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 61 S C 1.854 176.380 174.600 -0.124 0.000 0.980 61 S CA 0.630 58.778 58.200 -0.088 0.000 0.941 61 S CB -0.660 62.503 63.200 -0.062 0.000 0.763 61 S HN 0.804 nan 8.310 nan 0.000 0.532 62 C N 0.275 119.492 119.300 -0.137 0.000 2.576 62 C HA 0.329 4.789 4.460 -0.000 0.000 0.267 62 C C 1.338 176.216 174.990 -0.187 0.000 1.364 62 C CA -0.036 58.882 59.018 -0.167 0.000 1.723 62 C CB -1.854 25.806 27.740 -0.134 0.000 1.778 62 C HN 0.467 nan 8.230 nan 0.000 0.572 63 T N 1.023 115.461 114.554 -0.194 0.000 3.355 63 T HA 0.425 4.775 4.350 -0.000 0.000 0.276 63 T C -0.447 174.085 174.700 -0.280 0.000 1.003 63 T CA 0.173 62.135 62.100 -0.231 0.000 0.943 63 T CB -0.249 68.519 68.868 -0.168 0.000 1.158 63 T HN 0.682 nan 8.240 nan 0.000 0.513 64 M N 1.023 120.422 119.600 -0.336 0.000 2.413 64 M HA 0.552 5.032 4.480 -0.000 0.000 0.287 64 M C -1.828 174.261 176.300 -0.351 0.000 1.186 64 M CA -0.785 54.332 55.300 -0.305 0.000 0.927 64 M CB 1.682 34.202 32.600 -0.134 0.000 1.715 64 M HN -0.030 nan 8.290 nan 0.000 0.478 65 F N 1.752 121.690 119.950 -0.019 0.000 2.375 65 F HA 0.518 5.045 4.527 -0.000 0.000 0.333 65 F C 1.374 177.143 175.800 -0.052 0.000 1.104 65 F CA 0.300 58.287 58.000 -0.022 0.000 1.149 65 F CB 1.056 40.042 39.000 -0.024 0.000 1.190 65 F HN 0.802 nan 8.300 nan 0.000 0.533 66 A N 1.714 124.606 122.820 0.121 0.000 1.948 66 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 66 A C 2.163 179.670 177.584 -0.128 0.000 1.177 66 A CA 2.309 54.290 52.037 -0.093 0.000 0.636 66 A CB -1.328 17.479 19.000 -0.320 0.000 0.815 66 A HN 0.764 nan 8.150 nan 0.000 0.449 67 V N -2.465 117.419 119.914 -0.050 0.000 2.594 67 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 67 V C 2.023 178.103 176.094 -0.022 0.000 1.069 67 V CA 2.198 64.459 62.300 -0.065 0.000 1.082 67 V CB -1.275 30.514 31.823 -0.056 0.000 0.680 67 V HN 0.631 nan 8.190 nan 0.000 0.469 68 Q N 0.918 120.742 119.800 0.041 0.000 2.291 68 Q HA 0.123 4.463 4.340 -0.000 0.000 0.205 68 Q C 2.144 178.140 176.000 -0.006 0.000 0.970 68 Q CA 1.405 57.227 55.803 0.032 0.000 0.876 68 Q CB -0.290 28.486 28.738 0.063 0.000 0.935 68 Q HN 0.782 nan 8.270 nan 0.000 0.455 69 A N 0.853 123.656 122.820 -0.029 0.000 2.307 69 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 69 A C 0.408 177.958 177.584 -0.056 0.000 1.228 69 A CA -0.369 51.647 52.037 -0.036 0.000 0.857 69 A CB -0.147 18.836 19.000 -0.030 0.000 0.897 69 A HN 0.156 nan 8.150 nan 0.000 0.495 70 N N 0.662 119.319 118.700 -0.072 0.000 2.412 70 N HA 0.258 4.998 4.740 -0.000 0.000 0.258 70 N C 1.277 176.761 175.510 -0.043 0.000 1.236 70 N CA 1.620 54.623 53.050 -0.078 0.000 0.882 70 N CB 0.241 38.682 38.487 -0.077 0.000 1.066 70 N HN 0.606 nan 8.380 nan 0.000 0.465 71 G N 1.243 110.021 108.800 -0.037 0.000 2.179 71 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 71 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 71 G C 0.272 175.166 174.900 -0.009 0.000 0.977 71 G CA 0.502 45.592 45.100 -0.017 0.000 0.641 71 G HN 0.966 nan 8.290 nan 0.000 0.533 72 A N -0.140 122.674 122.820 -0.010 0.000 2.351 72 A HA 0.753 5.073 4.320 -0.000 0.000 0.257 72 A C 0.735 178.324 177.584 0.007 0.000 1.087 72 A CA 0.972 53.008 52.037 -0.001 0.000 0.798 72 A CB 0.944 19.944 19.000 -0.001 0.000 1.033 72 A HN 1.513 nan 8.150 nan 0.000 0.488 73 S N 0.834 116.538 115.700 0.007 0.000 2.429 73 S HA 0.610 5.080 4.470 -0.000 0.000 0.302 73 S C -0.508 174.100 174.600 0.014 0.000 1.115 73 S CA -0.488 57.718 58.200 0.010 0.000 1.095 73 S CB -0.353 62.849 63.200 0.004 0.000 0.987 73 S HN 0.445 nan 8.310 nan 0.000 0.474 74 I N 3.872 124.452 120.570 0.018 0.000 2.530 74 I HA 0.369 4.539 4.170 -0.000 0.000 0.297 74 I C -0.201 175.918 176.117 0.003 0.000 1.011 74 I CA -0.608 60.702 61.300 0.016 0.000 1.107 74 I CB 2.506 40.524 38.000 0.030 0.000 1.285 74 I HN 0.464 nan 8.210 nan 0.000 0.436 75 T N 3.107 117.657 114.554 -0.007 0.000 2.807 75 T HA 0.490 4.840 4.350 -0.000 0.000 0.279 75 T C 0.052 174.718 174.700 -0.058 0.000 0.993 75 T CA -0.658 61.418 62.100 -0.039 0.000 0.970 75 T CB 1.595 70.428 68.868 -0.059 0.000 0.950 75 T HN 0.757 nan 8.240 nan 0.000 0.441 76 T N -0.244 114.266 114.554 -0.073 0.000 2.919 76 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 76 T C 1.332 175.955 174.700 -0.128 0.000 1.020 76 T CA -0.819 61.222 62.100 -0.098 0.000 0.994 76 T CB 0.734 69.547 68.868 -0.092 0.000 1.180 76 T HN 0.220 nan 8.240 nan 0.000 0.566 77 I N 0.904 121.384 120.570 -0.150 0.000 2.361 77 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 77 I C 2.097 178.136 176.117 -0.130 0.000 1.133 77 I CA 1.524 62.726 61.300 -0.163 0.000 1.413 77 I CB -0.824 37.062 38.000 -0.190 0.000 1.073 77 I HN 0.771 nan 8.210 nan 0.000 0.424 78 E N 0.108 120.244 120.200 -0.107 0.000 2.265 78 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 78 E C 2.101 178.667 176.600 -0.057 0.000 0.996 78 E CA 1.089 57.445 56.400 -0.074 0.000 0.832 78 E CB -0.597 29.067 29.700 -0.060 0.000 0.756 78 E HN 0.579 nan 8.360 nan 0.000 0.491 79 G N -0.482 108.275 108.800 -0.072 0.000 2.985 79 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 79 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 79 G C 1.203 176.041 174.900 -0.104 0.000 1.165 79 G CA -0.066 44.993 45.100 -0.068 0.000 0.776 79 G HN 0.056 nan 8.290 nan 0.000 0.541 80 M N 1.002 120.526 119.600 -0.128 0.000 2.287 80 M HA 0.243 4.723 4.480 -0.000 0.000 0.266 80 M C 1.705 177.951 176.300 -0.089 0.000 1.079 80 M CA 0.052 55.260 55.300 -0.154 0.000 1.146 80 M CB -0.658 31.832 32.600 -0.183 0.000 1.374 80 M HN 0.190 nan 8.290 nan 0.000 0.435 81 A N 1.057 123.840 122.820 -0.061 0.000 2.445 81 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 81 A C 0.541 178.112 177.584 -0.022 0.000 1.075 81 A CA -0.006 52.011 52.037 -0.032 0.000 0.777 81 A CB -0.006 18.980 19.000 -0.023 0.000 1.013 81 A HN 0.430 nan 8.150 nan 0.000 0.493 82 A N 2.793 125.607 122.820 -0.009 0.000 2.386 82 A HA 0.480 4.800 4.320 -0.000 0.000 0.246 82 A C -1.189 176.396 177.584 0.000 0.000 1.089 82 A CA -0.672 51.363 52.037 -0.003 0.000 0.790 82 A CB -0.588 18.415 19.000 0.005 0.000 1.042 82 A HN 0.616 nan 8.150 nan 0.000 0.497 83 P HA -0.146 nan 4.420 nan 0.000 0.218 83 P C 0.459 177.766 177.300 0.011 0.000 1.148 83 P CA 1.704 64.810 63.100 0.010 0.000 0.822 83 P CB -0.035 31.670 31.700 0.008 0.000 0.784 84 D N -2.199 118.207 120.400 0.009 0.000 2.349 84 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 84 D C 1.432 177.737 176.300 0.008 0.000 1.029 84 D CA 0.649 54.655 54.000 0.009 0.000 0.879 84 D CB -0.754 40.052 40.800 0.009 0.000 0.906 84 D HN 0.249 nan 8.370 nan 0.000 0.528 85 G N -0.668 108.136 108.800 0.007 0.000 2.232 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 85 G C 0.495 175.399 174.900 0.006 0.000 0.996 85 G CA 0.113 45.217 45.100 0.005 0.000 0.626 85 G HN 0.444 nan 8.290 nan 0.000 0.509 86 T N 2.846 117.406 114.554 0.010 0.000 2.902 86 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 86 T C 1.051 175.759 174.700 0.015 0.000 1.012 86 T CA 0.059 62.168 62.100 0.016 0.000 1.151 86 T CB 0.759 69.638 68.868 0.019 0.000 0.946 86 T HN 0.371 nan 8.240 nan 0.000 0.542 87 L N 3.253 124.489 121.223 0.021 0.000 2.456 87 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 87 L C 1.423 178.311 176.870 0.031 0.000 1.189 87 L CA -0.591 54.262 54.840 0.020 0.000 0.846 87 L CB 0.280 42.358 42.059 0.031 0.000 1.111 87 L HN 0.798 nan 8.230 nan 0.000 0.475 88 S N 1.901 117.613 115.700 0.019 0.000 2.580 88 S HA 0.115 4.585 4.470 -0.000 0.000 0.266 88 S C 1.195 175.843 174.600 0.080 0.000 1.354 88 S CA -0.127 58.095 58.200 0.037 0.000 1.008 88 S CB 1.207 64.413 63.200 0.009 0.000 0.898 88 S HN 0.710 nan 8.310 nan 0.000 0.555 89 A N 1.581 124.463 122.820 0.103 0.000 1.908 89 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 89 A C 2.214 179.920 177.584 0.204 0.000 1.181 89 A CA 1.607 53.737 52.037 0.156 0.000 0.627 89 A CB -1.071 18.010 19.000 0.134 0.000 0.818 89 A HN 0.841 nan 8.150 nan 0.000 0.445 90 L N -1.077 120.252 121.223 0.176 0.000 2.017 90 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 90 L C 2.950 179.953 176.870 0.222 0.000 1.073 90 L CA 1.739 56.719 54.840 0.234 0.000 0.745 90 L CB -0.563 41.591 42.059 0.158 0.000 0.894 90 L HN 0.481 nan 8.230 nan 0.000 0.432 91 Q N -0.447 119.400 119.800 0.079 0.000 2.050 91 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 91 Q C 2.146 178.212 176.000 0.110 0.000 0.980 91 Q CA 1.948 57.777 55.803 0.043 0.000 0.840 91 Q CB -0.158 28.574 28.738 -0.009 0.000 0.898 91 Q HN 0.472 nan 8.270 nan 0.000 0.424 92 E N -0.039 120.227 120.200 0.110 0.000 2.077 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 92 E C 2.013 178.620 176.600 0.012 0.000 0.989 92 E CA 1.171 57.624 56.400 0.088 0.000 0.800 92 E CB -0.225 29.559 29.700 0.140 0.000 0.746 92 E HN 0.404 nan 8.360 nan 0.000 0.452 93 G N 0.065 108.918 108.800 0.088 0.000 2.418 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 93 G C 1.232 176.070 174.900 -0.104 0.000 1.158 93 G CA 0.634 45.668 45.100 -0.110 0.000 0.771 93 G HN 0.241 nan 8.290 nan 0.000 0.545 94 F N 0.717 120.625 119.950 -0.070 0.000 2.171 94 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 94 F C 2.717 178.482 175.800 -0.057 0.000 1.090 94 F CA 1.459 59.429 58.000 -0.051 0.000 1.293 94 F CB -0.240 38.747 39.000 -0.021 0.000 1.013 94 F HN 0.071 nan 8.300 nan 0.000 0.486 95 R N -0.401 120.161 120.500 0.102 0.000 2.066 95 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 95 R C 2.196 178.469 176.300 -0.045 0.000 1.131 95 R CA 1.365 57.489 56.100 0.041 0.000 0.955 95 R CB -0.156 30.161 30.300 0.029 0.000 0.851 95 R HN 0.047 nan 8.270 nan 0.000 0.432 96 M N -0.184 119.311 119.600 -0.176 0.000 2.159 96 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 96 M C 1.639 177.810 176.300 -0.215 0.000 1.063 96 M CA 1.442 56.582 55.300 -0.267 0.000 1.110 96 M CB -0.390 31.853 32.600 -0.595 0.000 1.374 96 M HN 0.233 nan 8.290 nan 0.000 0.411 97 M N -1.536 117.924 119.600 -0.233 0.000 2.431 97 M HA 0.061 4.541 4.480 -0.000 0.000 0.237 97 M C -0.039 176.242 176.300 -0.032 0.000 1.130 97 M CA 0.190 55.403 55.300 -0.145 0.000 1.002 97 M CB -1.410 31.068 32.600 -0.204 0.000 1.524 97 M HN 0.382 nan 8.290 nan 0.000 0.482 98 H N 0.525 119.522 119.070 -0.120 0.000 2.748 98 H HA -0.136 4.420 4.556 -0.000 0.000 0.322 98 H C 0.927 176.200 175.328 -0.091 0.000 1.208 98 H CA 0.614 56.616 56.048 -0.076 0.000 1.151 98 H CB -1.674 28.053 29.762 -0.058 0.000 1.505 98 H HN 0.493 nan 8.280 nan 0.000 0.429 99 G N 0.562 109.242 108.800 -0.199 0.000 3.233 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.227 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.227 99 G C 0.443 175.299 174.900 -0.074 0.000 1.175 99 G CA 0.309 45.223 45.100 -0.310 0.000 0.781 99 G HN 0.650 nan 8.290 nan 0.000 0.542 100 L N -5.142 116.035 121.223 -0.077 0.000 2.540 100 L HA 0.730 5.070 4.340 -0.000 0.000 0.256 100 L C -0.174 176.667 176.870 -0.049 0.000 1.001 100 L CA -1.098 53.746 54.840 0.007 0.000 0.843 100 L CB 1.464 43.609 42.059 0.144 0.000 1.436 100 L HN -0.060 nan 8.230 nan 0.000 0.410 101 Q N 0.288 120.088 119.800 -0.001 0.000 2.125 101 Q HA 0.102 4.442 4.340 -0.000 0.000 0.164 101 Q C 1.698 177.734 176.000 0.060 0.000 0.559 101 Q CA 0.701 56.533 55.803 0.048 0.000 0.782 101 Q CB 0.415 29.157 28.738 0.008 0.000 1.078 101 Q HN 0.952 nan 8.270 nan 0.000 0.431 102 C N 0.339 119.665 119.300 0.043 0.000 2.456 102 C HA 0.387 4.847 4.460 -0.000 0.000 0.279 102 C C 1.714 176.761 174.990 0.095 0.000 1.427 102 C CA 0.492 59.541 59.018 0.052 0.000 1.778 102 C CB -1.101 26.653 27.740 0.024 0.000 1.842 102 C HN 0.866 nan 8.230 nan 0.000 0.531 103 G N -0.810 108.056 108.800 0.109 0.000 2.184 103 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 103 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 103 G C 0.382 175.402 174.900 0.200 0.000 0.975 103 G CA 0.688 45.867 45.100 0.132 0.000 0.642 103 G HN 0.651 nan 8.290 nan 0.000 0.536 104 Y N 0.687 121.017 120.300 0.050 0.000 2.286 104 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 104 Y C 2.982 179.005 175.900 0.205 0.000 1.124 104 Y CA 2.161 60.297 58.100 0.059 0.000 1.178 104 Y CB -0.298 38.108 38.460 -0.091 0.000 1.010 104 Y HN 0.770 nan 8.280 nan 0.000 0.536 105 C N -1.834 117.577 119.300 0.185 0.000 2.562 105 C HA 0.086 4.546 4.460 -0.000 0.000 0.266 105 C C 2.248 177.256 174.990 0.031 0.000 1.382 105 C CA 0.672 59.749 59.018 0.097 0.000 1.742 105 C CB -1.422 26.383 27.740 0.110 0.000 1.812 105 C HN 0.433 nan 8.230 nan 0.000 0.559 106 T N 2.727 117.294 114.554 0.022 0.000 2.737 106 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 106 T C -0.324 174.257 174.700 -0.199 0.000 1.038 106 T CA 2.154 64.210 62.100 -0.073 0.000 1.144 106 T CB -1.242 67.603 68.868 -0.039 0.000 0.866 106 T HN 0.416 nan 8.240 nan 0.000 0.434 107 P HA -0.064 nan 4.420 nan 0.000 0.215 107 P C 1.763 178.938 177.300 -0.209 0.000 1.157 107 P CA 1.237 64.187 63.100 -0.249 0.000 0.868 107 P CB -0.452 31.038 31.700 -0.350 0.000 0.788 108 G N -1.166 107.535 108.800 -0.166 0.000 2.422 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 108 G C 1.510 176.368 174.900 -0.069 0.000 1.140 108 G CA 0.849 45.884 45.100 -0.107 0.000 0.775 108 G HN 0.164 nan 8.290 nan 0.000 0.545 109 M N 0.465 120.028 119.600 -0.061 0.000 2.132 109 M HA 0.177 4.657 4.480 -0.000 0.000 0.263 109 M C 2.320 178.568 176.300 -0.087 0.000 1.065 109 M CA 1.175 56.476 55.300 0.002 0.000 1.122 109 M CB -0.332 32.333 32.600 0.108 0.000 1.365 109 M HN 0.213 nan 8.290 nan 0.000 0.411 110 I N -0.831 119.548 120.570 -0.318 0.000 2.252 110 I HA -0.300 3.869 4.170 -0.000 0.000 0.245 110 I C 2.016 178.060 176.117 -0.122 0.000 1.102 110 I CA 0.839 61.930 61.300 -0.347 0.000 1.385 110 I CB -0.398 37.295 38.000 -0.512 0.000 1.064 110 I HN 0.298 nan 8.210 nan 0.000 0.414 111 M N 0.073 119.605 119.600 -0.113 0.000 2.117 111 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 111 M C 2.363 178.687 176.300 0.039 0.000 1.065 111 M CA 1.616 56.892 55.300 -0.041 0.000 1.114 111 M CB -1.371 31.187 32.600 -0.071 0.000 1.361 111 M HN 0.119 nan 8.290 nan 0.000 0.408 112 R N 0.468 120.977 120.500 0.015 0.000 2.081 112 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 112 R C 2.104 178.442 176.300 0.063 0.000 1.131 112 R CA 2.184 58.303 56.100 0.032 0.000 0.960 112 R CB -0.809 29.503 30.300 0.021 0.000 0.856 112 R HN 0.286 nan 8.270 nan 0.000 0.436 113 S N -0.341 115.413 115.700 0.090 0.000 2.402 113 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 113 S C 1.602 176.281 174.600 0.131 0.000 1.021 113 S CA 1.282 59.558 58.200 0.126 0.000 0.974 113 S CB -0.559 62.764 63.200 0.204 0.000 0.800 113 S HN 0.630 nan 8.310 nan 0.000 0.484 114 H N 1.841 120.920 119.070 0.016 0.000 2.319 114 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 114 H C 2.279 177.614 175.328 0.011 0.000 1.097 114 H CA 2.132 58.185 56.048 0.009 0.000 1.285 114 H CB -0.087 29.665 29.762 -0.016 0.000 1.368 114 H HN 0.091 nan 8.280 nan 0.000 0.495 115 R N 0.196 120.665 120.500 -0.052 0.000 2.090 115 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 115 R C 2.337 178.596 176.300 -0.069 0.000 1.110 115 R CA 1.182 57.207 56.100 -0.125 0.000 0.973 115 R CB -1.084 29.193 30.300 -0.038 0.000 0.869 115 R HN 0.456 nan 8.270 nan 0.000 0.440 116 L N 0.387 121.604 121.223 -0.011 0.000 2.013 116 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 116 L C 1.775 178.646 176.870 0.001 0.000 1.073 116 L CA 1.871 56.718 54.840 0.010 0.000 0.753 116 L CB -0.491 41.593 42.059 0.041 0.000 0.890 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 L N -1.225 119.997 121.223 -0.002 0.000 2.478 117 L HA -0.108 4.232 4.340 -0.000 0.000 0.223 117 L C 2.421 179.269 176.870 -0.038 0.000 1.140 117 L CA 0.535 55.375 54.840 -0.001 0.000 0.842 117 L CB -0.388 41.688 42.059 0.029 0.000 0.953 117 L HN 0.457 nan 8.230 nan 0.000 0.452 118 Q N -0.160 119.587 119.800 -0.089 0.000 2.163 118 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 118 Q C 1.847 177.816 176.000 -0.052 0.000 0.954 118 Q CA 0.958 56.706 55.803 -0.092 0.000 0.851 118 Q CB 0.103 28.743 28.738 -0.162 0.000 0.928 118 Q HN 0.522 nan 8.270 nan 0.000 0.459 119 E N 0.787 120.963 120.200 -0.040 0.000 2.110 119 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 119 E C 0.508 177.105 176.600 -0.005 0.000 0.988 119 E CA 0.671 57.062 56.400 -0.016 0.000 0.804 119 E CB 0.187 29.886 29.700 -0.001 0.000 0.745 119 E HN 0.041 nan 8.360 nan 0.000 0.458 120 N N -0.934 117.765 118.700 -0.001 0.000 2.701 120 N HA 0.109 4.849 4.740 -0.000 0.000 0.258 120 N C -2.580 172.935 175.510 0.008 0.000 1.262 120 N CA -1.612 51.443 53.050 0.007 0.000 0.780 120 N CB 1.238 39.737 38.487 0.020 0.000 1.380 120 N HN -0.266 nan 8.380 nan 0.000 0.548 121 P HA 0.067 nan 4.420 nan 0.000 0.223 121 P C -0.379 176.928 177.300 0.011 0.000 1.151 121 P CA 0.926 64.029 63.100 0.005 0.000 0.787 121 P CB 0.422 32.121 31.700 -0.001 0.000 0.788 122 S N 0.127 115.833 115.700 0.010 0.000 2.112 122 S HA 0.286 4.756 4.470 -0.000 0.000 0.151 122 S C -2.538 172.071 174.600 0.014 0.000 1.723 122 S CA -0.926 57.281 58.200 0.010 0.000 1.263 122 S CB 0.565 63.768 63.200 0.004 0.000 1.194 122 S HN 0.096 nan 8.310 nan 0.000 0.419 123 P HA 0.277 nan 4.420 nan 0.000 0.286 123 P C 0.280 177.594 177.300 0.024 0.000 1.261 123 P CA -0.278 62.837 63.100 0.026 0.000 0.821 123 P CB 0.773 32.497 31.700 0.039 0.000 1.013 124 T N -1.785 112.780 114.554 0.019 0.000 2.766 124 T HA 0.041 4.391 4.350 -0.000 0.000 0.295 124 T C 1.280 175.995 174.700 0.025 0.000 1.024 124 T CA -0.207 61.903 62.100 0.017 0.000 1.018 124 T CB 0.618 69.490 68.868 0.008 0.000 1.002 124 T HN 0.551 nan 8.240 nan 0.000 0.532 125 E N 0.535 120.748 120.200 0.022 0.000 2.085 125 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 125 E C 2.315 178.935 176.600 0.033 0.000 0.994 125 E CA 1.192 57.608 56.400 0.027 0.000 0.801 125 E CB -0.671 29.042 29.700 0.022 0.000 0.743 125 E HN 0.796 nan 8.360 nan 0.000 0.453 126 A N 0.930 123.765 122.820 0.026 0.000 1.933 126 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 126 A C 1.930 179.553 177.584 0.065 0.000 1.175 126 A CA 1.686 53.743 52.037 0.032 0.000 0.628 126 A CB -0.513 18.488 19.000 0.002 0.000 0.814 126 A HN 0.364 nan 8.150 nan 0.000 0.444 127 E N -0.355 119.876 120.200 0.053 0.000 2.110 127 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 127 E C 1.849 178.520 176.600 0.118 0.000 0.988 127 E CA 1.148 57.600 56.400 0.087 0.000 0.804 127 E CB -0.272 29.458 29.700 0.050 0.000 0.745 127 E HN 0.716 nan 8.360 nan 0.000 0.458 128 I N 0.737 121.355 120.570 0.080 0.000 2.163 128 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 128 I C 2.526 178.683 176.117 0.067 0.000 1.081 128 I CA 1.171 62.514 61.300 0.072 0.000 1.353 128 I CB -0.214 37.819 38.000 0.056 0.000 1.054 128 I HN 0.014 nan 8.210 nan 0.000 0.407 129 R N 0.003 120.539 120.500 0.059 0.000 2.073 129 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 129 R C 2.365 178.681 176.300 0.028 0.000 1.134 129 R CA 1.810 57.919 56.100 0.016 0.000 0.952 129 R CB -0.560 29.744 30.300 0.007 0.000 0.850 129 R HN 0.250 nan 8.270 nan 0.000 0.433 130 F N 0.857 120.782 119.950 -0.042 0.000 2.171 130 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 130 F C 2.109 177.894 175.800 -0.026 0.000 1.090 130 F CA 1.644 59.622 58.000 -0.037 0.000 1.293 130 F CB -0.480 38.505 39.000 -0.025 0.000 1.013 130 F HN 0.002 nan 8.300 nan 0.000 0.486 131 G N 0.612 109.460 108.800 0.079 0.000 2.509 131 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 131 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 131 G C 1.330 176.193 174.900 -0.061 0.000 1.124 131 G CA 0.880 45.982 45.100 0.004 0.000 0.776 131 G HN 0.612 nan 8.290 nan 0.000 0.547 132 I N -2.352 118.180 120.570 -0.063 0.000 3.877 132 I HA 0.454 4.624 4.170 -0.000 0.000 0.332 132 I C 1.740 177.792 176.117 -0.109 0.000 1.525 132 I CA -0.029 61.243 61.300 -0.047 0.000 1.146 132 I CB 0.445 38.467 38.000 0.036 0.000 1.137 132 I HN -0.088 nan 8.210 nan 0.000 0.424 133 G N 1.486 110.159 108.800 -0.211 0.000 2.498 133 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 133 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 133 G C 1.381 176.192 174.900 -0.148 0.000 1.119 133 G CA 0.696 45.659 45.100 -0.229 0.000 0.766 133 G HN 0.577 nan 8.290 nan 0.000 0.552 134 G N -0.398 108.327 108.800 -0.124 0.000 2.920 134 G HA2 0.120 4.080 3.960 -0.000 0.000 0.208 134 G HA3 0.120 4.080 3.960 -0.000 0.000 0.208 134 G C 0.175 175.069 174.900 -0.011 0.000 1.159 134 G CA -0.382 44.677 45.100 -0.068 0.000 0.784 134 G HN 0.397 nan 8.290 nan 0.000 0.535 135 N N 0.004 118.714 118.700 0.016 0.000 2.442 135 N HA 0.503 5.243 4.740 -0.000 0.000 0.274 135 N C -0.787 174.825 175.510 0.171 0.000 1.002 135 N CA -0.425 52.674 53.050 0.082 0.000 0.910 135 N CB 2.284 40.828 38.487 0.094 0.000 1.244 135 N HN -0.056 nan 8.380 nan 0.000 0.492 136 L N 1.100 122.430 121.223 0.179 0.000 2.334 136 L HA 0.565 4.905 4.340 -0.000 0.000 0.277 136 L C -0.225 176.764 176.870 0.199 0.000 1.075 136 L CA -0.780 54.210 54.840 0.249 0.000 0.804 136 L CB 1.139 43.300 42.059 0.170 0.000 1.174 136 L HN 0.516 nan 8.230 nan 0.000 0.438 137 C N 3.307 122.680 119.300 0.122 0.000 2.441 137 C HA 0.441 4.901 4.460 -0.000 0.000 0.318 137 C C 1.325 176.219 174.990 -0.160 0.000 1.222 137 C CA -0.631 58.326 59.018 -0.102 0.000 1.474 137 C CB 1.563 29.116 27.740 -0.312 0.000 2.125 137 C HN 0.872 nan 8.230 nan 0.000 0.479 138 R N 2.325 122.778 120.500 -0.078 0.000 2.210 138 R HA 0.070 4.410 4.340 -0.000 0.000 0.203 138 R C 1.500 177.739 176.300 -0.102 0.000 1.010 138 R CA 0.985 57.042 56.100 -0.072 0.000 1.008 138 R CB -0.390 29.892 30.300 -0.031 0.000 0.923 138 R HN 0.879 nan 8.270 nan 0.000 0.469 139 C N -0.621 118.608 119.300 -0.118 0.000 2.525 139 C HA 0.054 4.514 4.460 -0.000 0.000 0.291 139 C C 2.508 177.410 174.990 -0.147 0.000 1.351 139 C CA 0.973 59.930 59.018 -0.103 0.000 1.771 139 C CB -0.359 27.338 27.740 -0.071 0.000 2.177 139 C HN 0.543 nan 8.230 nan 0.000 0.510 140 T N -2.326 112.091 114.554 -0.228 0.000 3.057 140 T HA 0.290 4.640 4.350 -0.000 0.000 0.254 140 T C 1.642 176.204 174.700 -0.229 0.000 1.094 140 T CA 1.236 63.191 62.100 -0.242 0.000 1.088 140 T CB -0.247 68.462 68.868 -0.265 0.000 0.934 140 T HN 0.869 nan 8.240 nan 0.000 0.497 141 G N 1.019 109.633 108.800 -0.311 0.000 2.187 141 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 141 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 141 G C 0.571 175.440 174.900 -0.051 0.000 1.000 141 G CA 0.614 45.605 45.100 -0.180 0.000 0.718 141 G HN 0.676 nan 8.290 nan 0.000 0.519 142 Y N -3.141 117.142 120.300 -0.028 0.000 4.138 142 Y HA -0.401 4.149 4.550 -0.000 0.000 0.347 142 Y C 2.079 177.950 175.900 -0.050 0.000 1.116 142 Y CA 2.566 60.648 58.100 -0.030 0.000 2.132 142 Y CB -1.758 36.698 38.460 -0.007 0.000 0.967 142 Y HN 0.572 nan 8.280 nan 0.000 0.470 143 Q N 0.652 120.495 119.800 0.071 0.000 2.061 143 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 143 Q C 1.588 177.574 176.000 -0.023 0.000 0.984 143 Q CA 2.077 57.900 55.803 0.032 0.000 0.846 143 Q CB -0.132 28.618 28.738 0.020 0.000 0.902 143 Q HN 0.604 nan 8.270 nan 0.000 0.421 144 N N -0.020 118.635 118.700 -0.077 0.000 2.409 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 144 N C 1.522 176.897 175.510 -0.224 0.000 1.032 144 N CA 0.734 53.705 53.050 -0.132 0.000 0.898 144 N CB 0.001 38.389 38.487 -0.164 0.000 0.971 144 N HN 0.356 nan 8.380 nan 0.000 0.441 145 I N -0.088 120.356 120.570 -0.209 0.000 2.252 145 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 145 I C 1.872 177.867 176.117 -0.203 0.000 1.102 145 I CA 0.666 61.776 61.300 -0.317 0.000 1.385 145 I CB -0.205 37.753 38.000 -0.070 0.000 1.064 145 I HN -0.092 nan 8.210 nan 0.000 0.414 146 V N 1.209 121.088 119.914 -0.059 0.000 2.287 146 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 146 V C 2.436 178.508 176.094 -0.038 0.000 1.053 146 V CA 1.933 64.222 62.300 -0.019 0.000 1.027 146 V CB -0.749 31.083 31.823 0.016 0.000 0.646 146 V HN 0.408 nan 8.190 nan 0.000 0.447 147 K N 0.165 120.530 120.400 -0.058 0.000 2.063 147 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 147 K C 2.318 178.892 176.600 -0.043 0.000 1.048 147 K CA 1.499 57.767 56.287 -0.032 0.000 0.928 147 K CB -0.451 32.028 32.500 -0.036 0.000 0.713 147 K HN 0.491 nan 8.250 nan 0.000 0.442 148 A N 1.436 124.137 122.820 -0.199 0.000 1.902 148 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 148 A C 2.120 179.681 177.584 -0.038 0.000 1.181 148 A CA 1.342 53.221 52.037 -0.264 0.000 0.623 148 A CB -0.553 17.937 19.000 -0.850 0.000 0.818 148 A HN 0.181 nan 8.150 nan 0.000 0.443 149 I N -0.752 119.798 120.570 -0.034 0.000 2.252 149 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 149 I C 2.762 178.941 176.117 0.104 0.000 1.102 149 I CA 1.342 62.701 61.300 0.098 0.000 1.385 149 I CB -0.423 37.635 38.000 0.097 0.000 1.064 149 I HN 0.417 nan 8.210 nan 0.000 0.414 150 Q N -0.228 119.619 119.800 0.078 0.000 2.084 150 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 150 Q C 2.179 178.244 176.000 0.109 0.000 0.978 150 Q CA 1.980 57.829 55.803 0.077 0.000 0.844 150 Q CB -0.347 28.426 28.738 0.058 0.000 0.898 150 Q HN 0.514 nan 8.270 nan 0.000 0.426 151 Y N 0.851 121.155 120.300 0.007 0.000 2.145 151 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 151 Y C 2.228 178.149 175.900 0.036 0.000 1.145 151 Y CA 1.472 59.581 58.100 0.017 0.000 1.148 151 Y CB -0.387 38.079 38.460 0.010 0.000 0.981 151 Y HN 0.095 nan 8.280 nan 0.000 0.507 152 A N 0.396 123.404 122.820 0.313 0.000 1.902 152 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 152 A C 2.422 180.065 177.584 0.097 0.000 1.181 152 A CA 1.920 54.094 52.037 0.228 0.000 0.623 152 A CB -1.525 17.621 19.000 0.243 0.000 0.818 152 A HN 0.607 nan 8.150 nan 0.000 0.443 153 A N -0.106 122.760 122.820 0.077 0.000 1.908 153 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 153 A C 2.507 180.087 177.584 -0.007 0.000 1.181 153 A CA 2.193 54.252 52.037 0.037 0.000 0.627 153 A CB -1.023 17.999 19.000 0.036 0.000 0.818 153 A HN 1.083 nan 8.150 nan 0.000 0.445 154 A N -0.527 122.266 122.820 -0.045 0.000 1.902 154 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 154 A C 2.112 179.629 177.584 -0.112 0.000 1.181 154 A CA 1.811 53.792 52.037 -0.094 0.000 0.623 154 A CB -0.329 18.578 19.000 -0.154 0.000 0.818 154 A HN 0.342 nan 8.150 nan 0.000 0.443 155 K N -0.105 120.211 120.400 -0.140 0.000 2.025 155 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 155 K C 1.836 178.418 176.600 -0.031 0.000 1.049 155 K CA 1.326 57.553 56.287 -0.100 0.000 0.933 155 K CB -0.660 31.795 32.500 -0.074 0.000 0.714 155 K HN 0.609 nan 8.250 nan 0.000 0.438 156 I N 1.710 122.279 120.570 -0.002 0.000 2.226 156 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 156 I C 1.382 177.498 176.117 -0.001 0.000 1.100 156 I CA 1.110 62.418 61.300 0.013 0.000 1.374 156 I CB -0.292 37.727 38.000 0.031 0.000 1.057 156 I HN 0.113 nan 8.210 nan 0.000 0.413 157 N N 0.785 119.478 118.700 -0.011 0.000 2.494 157 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 157 N C 1.655 177.154 175.510 -0.018 0.000 1.076 157 N CA 0.969 54.012 53.050 -0.013 0.000 0.908 157 N CB -0.147 38.332 38.487 -0.014 0.000 0.967 157 N HN 0.368 nan 8.380 nan 0.000 0.449 158 G N -0.613 108.172 108.800 -0.026 0.000 2.838 158 G HA2 0.002 3.962 3.960 -0.000 0.000 0.210 158 G HA3 0.002 3.962 3.960 -0.000 0.000 0.210 158 G C 1.496 176.387 174.900 -0.015 0.000 1.153 158 G CA -0.036 45.048 45.100 -0.026 0.000 0.778 158 G HN 0.107 nan 8.290 nan 0.000 0.539 159 V N 1.330 121.239 119.914 -0.009 0.000 2.307 159 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 159 V C 0.105 176.198 176.094 -0.001 0.000 1.045 159 V CA 0.999 63.298 62.300 -0.002 0.000 1.024 159 V CB -1.051 30.775 31.823 0.006 0.000 0.651 159 V HN 0.285 nan 8.190 nan 0.000 0.449 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.001 0.000 0.726