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 2vhn_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 Q N 0.976 120.796 119.800 0.033 0.000 2.284 2 Q HA 0.795 5.135 4.340 -0.000 0.000 0.269 2 Q C -1.624 174.358 176.000 -0.031 0.000 1.026 2 Q CA -0.971 54.833 55.803 0.002 0.000 0.831 2 Q CB 2.902 31.632 28.738 -0.013 0.000 1.322 2 Q HN 1.290 nan 8.270 nan 0.000 0.419 3 V N -0.320 119.558 119.914 -0.062 0.000 3.147 3 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 3 V C -0.117 175.891 176.094 -0.143 0.000 1.302 3 V CA -1.236 60.984 62.300 -0.133 0.000 1.015 3 V CB 1.764 33.475 31.823 -0.187 0.000 1.086 3 V HN 0.958 nan 8.190 nan 0.000 0.437 4 I N 2.188 122.630 120.570 -0.215 0.000 2.441 4 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 4 I C -0.447 175.620 176.117 -0.084 0.000 1.049 4 I CA 0.073 61.259 61.300 -0.191 0.000 1.381 4 I CB 1.222 38.934 38.000 -0.479 0.000 1.409 4 I HN 0.542 nan 8.210 nan 0.000 0.523 5 L N 6.291 127.509 121.223 -0.008 0.000 2.475 5 L HA 0.265 4.605 4.340 -0.000 0.000 0.253 5 L C 1.067 177.967 176.870 0.050 0.000 1.198 5 L CA -0.250 54.592 54.840 0.004 0.000 0.814 5 L CB 1.439 43.502 42.059 0.007 0.000 1.134 5 L HN 0.779 nan 8.230 nan 0.000 0.478 6 L N -0.690 120.544 121.223 0.017 0.000 2.878 6 L HA 0.227 4.567 4.340 -0.000 0.000 0.253 6 L C -0.215 176.659 176.870 0.007 0.000 1.135 6 L CA 0.152 55.008 54.840 0.027 0.000 0.943 6 L CB 0.682 42.747 42.059 0.009 0.000 1.307 6 L HN 0.589 nan 8.230 nan 0.000 0.545 7 D N -1.168 119.229 120.400 -0.006 0.000 3.009 7 D HA 0.326 4.966 4.640 -0.000 0.000 0.318 7 D C -0.910 175.386 176.300 -0.007 0.000 1.273 7 D CA -0.456 53.539 54.000 -0.009 0.000 1.001 7 D CB 1.629 42.418 40.800 -0.019 0.000 1.411 7 D HN -0.333 nan 8.370 nan 0.000 0.577 8 K N -0.065 120.332 120.400 -0.006 0.000 2.210 8 K HA 0.829 5.149 4.320 -0.000 0.000 0.236 8 K C -1.162 175.438 176.600 -0.001 0.000 1.016 8 K CA -0.505 55.782 56.287 -0.001 0.000 0.913 8 K CB 1.088 33.590 32.500 0.004 0.000 1.141 8 K HN 0.333 nan 8.250 nan 0.000 0.462 9 V N -2.248 117.670 119.914 0.007 0.000 3.045 9 V HA 0.318 4.438 4.120 -0.000 0.000 0.261 9 V C -0.208 175.899 176.094 0.022 0.000 1.836 9 V CA -0.907 61.403 62.300 0.017 0.000 0.950 9 V CB 0.725 32.557 31.823 0.015 0.000 1.363 9 V HN 0.776 nan 8.190 nan 0.000 0.454 10 A N 2.018 124.856 122.820 0.030 0.000 1.941 10 A HA 0.174 4.494 4.320 -0.000 0.000 0.207 10 A C 0.774 178.373 177.584 0.025 0.000 1.467 10 A CA 1.193 53.246 52.037 0.027 0.000 1.520 10 A CB -1.705 17.314 19.000 0.030 0.000 0.718 10 A HN 1.264 nan 8.150 nan 0.000 0.608 11 N N -1.315 117.398 118.700 0.022 0.000 2.815 11 N HA 0.256 4.996 4.740 -0.000 0.000 0.315 11 N C 0.073 175.592 175.510 0.014 0.000 1.320 11 N CA -0.934 52.128 53.050 0.019 0.000 0.846 11 N CB 0.782 39.281 38.487 0.020 0.000 1.344 11 N HN 0.059 nan 8.380 nan 0.000 0.593 12 L N -0.096 121.135 121.223 0.013 0.000 2.682 12 L HA 0.311 4.651 4.340 -0.000 0.000 0.240 12 L C 0.673 177.550 176.870 0.011 0.000 1.178 12 L CA -0.173 54.674 54.840 0.011 0.000 0.970 12 L CB -0.803 41.263 42.059 0.011 0.000 1.179 12 L HN 0.737 nan 8.230 nan 0.000 0.435 13 G N -0.179 108.627 108.800 0.011 0.000 2.865 13 G HA2 0.197 4.157 3.960 -0.000 0.000 0.292 13 G HA3 0.197 4.157 3.960 -0.000 0.000 0.292 13 G C 0.511 175.418 174.900 0.011 0.000 0.800 13 G CA -0.156 44.950 45.100 0.010 0.000 1.838 13 G HN 0.387 nan 8.290 nan 0.000 0.535 14 S N 1.634 117.343 115.700 0.015 0.000 2.550 14 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 14 S C 0.667 175.277 174.600 0.016 0.000 1.418 14 S CA -0.152 58.057 58.200 0.014 0.000 1.057 14 S CB 0.098 63.307 63.200 0.015 0.000 0.743 14 S HN 0.349 nan 8.310 nan 0.000 0.458 15 L N 2.371 123.603 121.223 0.015 0.000 2.397 15 L HA 0.451 4.791 4.340 -0.000 0.000 0.263 15 L C 0.596 177.488 176.870 0.036 0.000 1.136 15 L CA 0.660 55.509 54.840 0.014 0.000 1.019 15 L CB -0.978 41.078 42.059 -0.004 0.000 1.352 15 L HN 0.910 nan 8.230 nan 0.000 0.420 16 G N 3.818 112.667 108.800 0.081 0.000 3.402 16 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 16 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 16 G C -0.709 174.287 174.900 0.160 0.000 0.983 16 G CA -0.460 44.757 45.100 0.194 0.000 0.821 16 G HN 0.645 nan 8.290 nan 0.000 0.500 17 D N 1.833 122.309 120.400 0.127 0.000 2.301 17 D HA 0.222 4.862 4.640 -0.000 0.000 0.203 17 D C 0.394 176.701 176.300 0.013 0.000 1.300 17 D CA -0.394 53.647 54.000 0.068 0.000 0.899 17 D CB 0.789 41.613 40.800 0.040 0.000 1.597 17 D HN 0.832 nan 8.370 nan 0.000 0.538 18 Q N 1.832 121.624 119.800 -0.012 0.000 2.423 18 Q HA 0.596 4.936 4.340 -0.000 0.000 0.235 18 Q C -0.825 175.157 176.000 -0.030 0.000 1.100 18 Q CA -0.345 55.421 55.803 -0.062 0.000 0.908 18 Q CB 1.329 29.997 28.738 -0.117 0.000 1.312 18 Q HN 0.128 nan 8.270 nan 0.000 0.497 19 V N 2.715 122.616 119.914 -0.021 0.000 3.001 19 V HA 0.127 4.247 4.120 -0.000 0.000 0.265 19 V C -0.709 175.386 176.094 0.000 0.000 1.881 19 V CA -0.036 62.259 62.300 -0.007 0.000 0.928 19 V CB 1.856 33.679 31.823 -0.001 0.000 1.374 19 V HN 1.005 nan 8.190 nan 0.000 0.440 20 N N 0.030 118.733 118.700 0.006 0.000 2.980 20 N HA -0.166 4.574 4.740 -0.000 0.000 0.219 20 N C -0.228 175.292 175.510 0.018 0.000 0.883 20 N CA 1.439 54.496 53.050 0.011 0.000 1.018 20 N CB -0.701 37.793 38.487 0.011 0.000 1.041 20 N HN 1.665 nan 8.380 nan 0.000 0.592 21 V N 1.593 121.519 119.914 0.020 0.000 2.530 21 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 21 V C 0.329 176.451 176.094 0.047 0.000 1.048 21 V CA -0.239 62.083 62.300 0.037 0.000 0.997 21 V CB 1.169 33.017 31.823 0.042 0.000 0.987 21 V HN -0.015 nan 8.190 nan 0.000 0.477 22 K N 5.564 125.995 120.400 0.052 0.000 2.143 22 K HA 0.631 4.951 4.320 -0.000 0.000 0.272 22 K C 0.529 177.160 176.600 0.052 0.000 1.001 22 K CA 0.159 56.471 56.287 0.043 0.000 0.915 22 K CB 1.710 34.231 32.500 0.035 0.000 1.047 22 K HN 1.002 nan 8.250 nan 0.000 0.458 23 A N 1.177 124.009 122.820 0.021 0.000 2.325 23 A HA 0.294 4.614 4.320 -0.000 0.000 0.283 23 A C 0.967 178.516 177.584 -0.058 0.000 1.211 23 A CA 0.711 52.737 52.037 -0.020 0.000 0.850 23 A CB -0.875 18.099 19.000 -0.044 0.000 1.122 23 A HN 0.927 nan 8.150 nan 0.000 0.515 24 G N -1.670 107.022 108.800 -0.181 0.000 2.412 24 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.297 24 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.297 24 G C 0.131 174.968 174.900 -0.106 0.000 0.965 24 G CA 0.881 45.856 45.100 -0.208 0.000 1.134 24 G HN 1.923 nan 8.290 nan 0.000 0.511 25 Y N -1.819 118.490 120.300 0.016 0.000 3.403 25 Y HA 0.324 4.874 4.550 -0.000 0.000 0.376 25 Y C 1.599 177.515 175.900 0.028 0.000 0.958 25 Y CA -0.686 57.423 58.100 0.015 0.000 1.975 25 Y CB -1.530 36.928 38.460 -0.003 0.000 2.231 25 Y HN 1.574 nan 8.280 nan 0.000 0.414 26 A N 1.760 124.699 122.820 0.198 0.000 4.974 26 A HA -0.501 3.819 4.320 -0.000 0.000 0.339 26 A C 1.727 179.432 177.584 0.201 0.000 1.785 26 A CA 3.523 55.677 52.037 0.195 0.000 0.707 26 A CB -1.799 17.344 19.000 0.239 0.000 1.430 26 A HN 1.508 nan 8.150 nan 0.000 0.398 27 R N -0.164 120.535 120.500 0.333 0.000 3.875 27 R HA -0.251 4.089 4.340 -0.000 0.000 0.321 27 R C -0.067 176.324 176.300 0.153 0.000 1.196 27 R CA 2.268 58.528 56.100 0.267 0.000 0.868 27 R CB -2.685 27.787 30.300 0.287 0.000 1.333 27 R HN 1.547 nan 8.270 nan 0.000 0.522 28 N N -1.546 117.252 118.700 0.164 0.000 1.938 28 N HA 0.109 4.849 4.740 -0.000 0.000 0.225 28 N C 0.305 175.971 175.510 0.260 0.000 1.400 28 N CA 0.408 53.551 53.050 0.155 0.000 0.772 28 N CB 0.339 38.894 38.487 0.112 0.000 1.124 28 N HN 0.252 nan 8.380 nan 0.000 0.513 29 F N 0.875 120.856 119.950 0.052 0.000 1.779 29 F HA 0.247 4.774 4.527 -0.000 0.000 0.242 29 F C 0.175 176.001 175.800 0.043 0.000 1.262 29 F CA -0.039 57.985 58.000 0.040 0.000 1.261 29 F CB -0.694 38.326 39.000 0.033 0.000 2.036 29 F HN -0.180 nan 8.300 nan 0.000 0.123 30 L N 2.046 123.203 121.223 -0.111 0.000 2.456 30 L HA -0.106 4.234 4.340 -0.000 0.000 0.225 30 L C 1.039 177.819 176.870 -0.149 0.000 1.142 30 L CA 1.519 56.233 54.840 -0.210 0.000 0.796 30 L CB -0.916 41.162 42.059 0.032 0.000 0.920 30 L HN 0.361 nan 8.230 nan 0.000 0.446 31 V N -6.515 113.358 119.914 -0.069 0.000 3.355 31 V HA 0.277 4.397 4.120 -0.000 0.000 0.330 31 V C -2.154 173.915 176.094 -0.042 0.000 1.479 31 V CA -0.338 61.916 62.300 -0.078 0.000 1.150 31 V CB 0.333 32.089 31.823 -0.112 0.000 1.044 31 V HN 0.121 nan 8.190 nan 0.000 0.501 32 P HA 0.162 nan 4.420 nan 0.000 0.512 32 P C 0.887 178.180 177.300 -0.011 0.000 0.979 32 P CA 0.310 63.407 63.100 -0.004 0.000 2.320 32 P CB 0.682 32.405 31.700 0.038 0.000 1.170 33 Q N 0.896 120.696 119.800 -0.000 0.000 2.404 33 Q HA 0.434 4.774 4.340 -0.000 0.000 0.272 33 Q C 0.597 176.541 176.000 -0.093 0.000 0.939 33 Q CA 0.554 56.375 55.803 0.030 0.000 0.945 33 Q CB -0.314 28.561 28.738 0.229 0.000 1.195 33 Q HN 0.327 nan 8.270 nan 0.000 0.415 34 G N 0.327 109.056 108.800 -0.118 0.000 2.563 34 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.068 34 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.068 34 G C -0.693 174.141 174.900 -0.110 0.000 1.001 34 G CA -0.286 44.729 45.100 -0.143 0.000 1.188 34 G HN 0.281 nan 8.290 nan 0.000 0.512 35 K N 0.348 120.669 120.400 -0.132 0.000 2.797 35 K HA 0.776 5.096 4.320 -0.000 0.000 0.307 35 K C 0.449 176.996 176.600 -0.089 0.000 1.072 35 K CA 0.675 56.908 56.287 -0.089 0.000 0.981 35 K CB -0.199 32.250 32.500 -0.085 0.000 1.078 35 K HN 1.935 nan 8.250 nan 0.000 0.459 36 A N -2.325 120.444 122.820 -0.085 0.000 2.456 36 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 36 A C -0.515 176.992 177.584 -0.128 0.000 1.057 36 A CA -0.390 51.587 52.037 -0.101 0.000 0.623 36 A CB 0.347 19.308 19.000 -0.065 0.000 1.338 36 A HN 0.509 nan 8.150 nan 0.000 0.464 37 V N -2.495 117.315 119.914 -0.174 0.000 6.027 37 V HA 0.308 4.428 4.120 -0.000 0.000 0.091 37 V C -2.315 173.658 176.094 -0.202 0.000 1.024 37 V CA 0.454 62.629 62.300 -0.207 0.000 0.923 37 V CB -1.566 30.081 31.823 -0.293 0.000 1.378 37 V HN 0.850 nan 8.190 nan 0.000 0.676 38 P HA -0.196 nan 4.420 nan 0.000 0.252 38 P C 0.405 177.611 177.300 -0.157 0.000 1.065 38 P CA 1.470 64.440 63.100 -0.217 0.000 0.750 38 P CB -0.127 31.500 31.700 -0.121 0.000 0.629 39 A N 4.173 126.914 122.820 -0.132 0.000 1.881 39 A HA 0.217 4.537 4.320 -0.000 0.000 0.208 39 A C 1.224 178.757 177.584 -0.086 0.000 1.264 39 A CA 2.792 54.757 52.037 -0.119 0.000 0.629 39 A CB -1.417 17.533 19.000 -0.082 0.000 0.906 39 A HN 1.118 nan 8.150 nan 0.000 0.476 40 T N -2.241 112.285 114.554 -0.048 0.000 0.541 40 T HA -0.295 4.055 4.350 -0.000 0.000 0.774 40 T C 0.751 175.433 174.700 -0.030 0.000 0.992 40 T CA 2.302 64.385 62.100 -0.028 0.000 4.077 40 T CB -1.155 67.702 68.868 -0.018 0.000 2.303 40 T HN 1.087 nan 8.240 nan 0.000 0.398 41 K N 0.787 121.179 120.400 -0.013 0.000 2.020 41 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 41 K C 2.279 178.883 176.600 0.007 0.000 1.038 41 K CA 0.866 57.152 56.287 -0.002 0.000 0.947 41 K CB -0.292 32.212 32.500 0.007 0.000 0.744 41 K HN 0.574 nan 8.250 nan 0.000 0.442 42 K N 0.718 121.126 120.400 0.014 0.000 2.585 42 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 42 K C 0.859 177.484 176.600 0.041 0.000 1.037 42 K CA 0.541 56.848 56.287 0.033 0.000 0.964 42 K CB -0.096 32.419 32.500 0.026 0.000 0.787 42 K HN 0.275 nan 8.250 nan 0.000 0.488 43 N N 0.559 119.261 118.700 0.004 0.000 2.203 43 N HA 0.092 4.832 4.740 -0.000 0.000 0.207 43 N C 0.821 176.283 175.510 -0.081 0.000 1.130 43 N CA 0.348 53.385 53.050 -0.022 0.000 0.861 43 N CB 0.746 39.191 38.487 -0.071 0.000 1.005 43 N HN 0.267 nan 8.380 nan 0.000 0.507 44 I N -3.245 117.306 120.570 -0.032 0.000 4.219 44 I HA 0.275 4.445 4.170 -0.000 0.000 0.329 44 I C 1.209 177.391 176.117 0.109 0.000 1.427 44 I CA -0.124 61.166 61.300 -0.018 0.000 1.151 44 I CB 0.355 38.287 38.000 -0.114 0.000 1.369 44 I HN -0.228 nan 8.210 nan 0.000 0.521 45 E N 1.763 122.034 120.200 0.119 0.000 2.028 45 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 45 E C 1.706 178.418 176.600 0.187 0.000 0.984 45 E CA 1.638 58.114 56.400 0.127 0.000 0.800 45 E CB 0.112 29.878 29.700 0.110 0.000 0.758 45 E HN 0.547 nan 8.360 nan 0.000 0.448 46 F N -0.407 119.596 119.950 0.088 0.000 2.505 46 F HA 0.109 4.636 4.527 -0.000 0.000 0.289 46 F C 1.616 177.474 175.800 0.097 0.000 1.101 46 F CA 0.057 58.099 58.000 0.070 0.000 1.446 46 F CB -0.176 38.850 39.000 0.043 0.000 1.123 46 F HN 0.030 nan 8.300 nan 0.000 0.564 47 F N 1.824 121.749 119.950 -0.041 0.000 2.043 47 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 47 F C 2.270 177.940 175.800 -0.218 0.000 1.118 47 F CA 2.269 60.186 58.000 -0.137 0.000 1.202 47 F CB -0.502 38.478 39.000 -0.035 0.000 0.965 47 F HN 0.043 nan 8.300 nan 0.000 0.482 48 E N 0.762 121.197 120.200 0.392 0.000 2.516 48 E HA 0.040 4.390 4.350 -0.000 0.000 0.199 48 E C 1.368 177.936 176.600 -0.054 0.000 1.069 48 E CA 0.692 57.218 56.400 0.210 0.000 0.876 48 E CB -0.368 29.463 29.700 0.217 0.000 0.843 48 E HN 0.426 nan 8.360 nan 0.000 0.530 49 A N 0.450 123.150 122.820 -0.200 0.000 2.278 49 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 49 A C 1.806 179.150 177.584 -0.400 0.000 1.213 49 A CA 0.464 52.341 52.037 -0.267 0.000 0.840 49 A CB -0.320 18.542 19.000 -0.229 0.000 0.866 49 A HN 0.344 nan 8.150 nan 0.000 0.489 50 R N -0.339 119.888 120.500 -0.455 0.000 2.052 50 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 50 R C 2.118 178.280 176.300 -0.230 0.000 1.149 50 R CA 0.573 56.441 56.100 -0.386 0.000 0.962 50 R CB -0.673 29.344 30.300 -0.472 0.000 0.856 50 R HN 0.276 nan 8.270 nan 0.000 0.433 51 R N 0.926 121.308 120.500 -0.196 0.000 2.271 51 R HA -0.320 4.020 4.340 -0.000 0.000 0.235 51 R C 2.184 178.434 176.300 -0.083 0.000 1.112 51 R CA 2.864 58.897 56.100 -0.111 0.000 0.886 51 R CB -0.908 29.356 30.300 -0.059 0.000 0.934 51 R HN 0.454 nan 8.270 nan 0.000 0.420 52 A N 0.560 123.338 122.820 -0.070 0.000 1.930 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 52 A C 2.000 179.551 177.584 -0.055 0.000 1.175 52 A CA 1.462 53.469 52.037 -0.050 0.000 0.627 52 A CB -0.528 18.451 19.000 -0.035 0.000 0.815 52 A HN 0.672 nan 8.150 nan 0.000 0.443 53 E N 0.007 120.162 120.200 -0.074 0.000 2.478 53 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 53 E C 1.245 177.804 176.600 -0.068 0.000 1.046 53 E CA 0.608 56.968 56.400 -0.066 0.000 0.870 53 E CB -0.092 29.563 29.700 -0.075 0.000 0.818 53 E HN 0.628 nan 8.360 nan 0.000 0.527 54 L N -0.081 121.094 121.223 -0.080 0.000 2.672 54 L HA 0.195 4.535 4.340 -0.000 0.000 0.236 54 L C 2.227 179.065 176.870 -0.054 0.000 1.092 54 L CA 0.130 54.928 54.840 -0.071 0.000 0.887 54 L CB 0.249 42.253 42.059 -0.092 0.000 1.168 54 L HN 0.016 nan 8.230 nan 0.000 0.502 55 E N 0.590 120.760 120.200 -0.051 0.000 2.478 55 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 55 E C 1.615 178.194 176.600 -0.034 0.000 1.045 55 E CA 0.694 57.072 56.400 -0.038 0.000 0.868 55 E CB 0.426 30.107 29.700 -0.033 0.000 0.885 55 E HN 0.453 nan 8.360 nan 0.000 0.505 56 A N 1.425 124.223 122.820 -0.037 0.000 2.054 56 A HA 0.048 4.368 4.320 -0.000 0.000 0.221 56 A C 1.798 179.361 177.584 -0.036 0.000 1.587 56 A CA 0.618 52.636 52.037 -0.032 0.000 0.664 56 A CB -0.273 18.710 19.000 -0.028 0.000 1.248 56 A HN 0.058 nan 8.150 nan 0.000 0.527 57 K N -0.181 120.198 120.400 -0.035 0.000 2.056 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.225 57 K C 0.622 177.194 176.600 -0.046 0.000 1.053 57 K CA 1.599 57.864 56.287 -0.035 0.000 0.966 57 K CB -0.661 31.820 32.500 -0.032 0.000 0.735 57 K HN 0.280 nan 8.250 nan 0.000 0.455 58 L N 0.423 121.618 121.223 -0.047 0.000 3.053 58 L HA 0.005 4.345 4.340 -0.000 0.000 0.244 58 L C 0.406 177.232 176.870 -0.073 0.000 1.430 58 L CA 0.721 55.527 54.840 -0.058 0.000 1.143 58 L CB -1.038 40.999 42.059 -0.037 0.000 1.539 58 L HN 0.289 nan 8.230 nan 0.000 0.442 59 A N -0.673 122.098 122.820 -0.081 0.000 2.536 59 A HA 0.286 4.606 4.320 -0.000 0.000 0.220 59 A C 0.878 178.415 177.584 -0.079 0.000 0.949 59 A CA -0.249 51.740 52.037 -0.080 0.000 1.224 59 A CB 0.246 19.216 19.000 -0.050 0.000 1.202 59 A HN 0.215 nan 8.150 nan 0.000 0.448 60 E N -0.601 119.543 120.200 -0.093 0.000 2.539 60 E HA 0.091 4.441 4.350 -0.000 0.000 0.215 60 E C 1.664 178.210 176.600 -0.090 0.000 0.965 60 E CA 1.263 57.619 56.400 -0.072 0.000 1.019 60 E CB 0.684 30.355 29.700 -0.049 0.000 1.059 60 E HN 0.748 nan 8.360 nan 0.000 0.496 61 V N -1.958 117.859 119.914 -0.163 0.000 3.307 61 V HA 0.209 4.328 4.120 -0.000 0.000 0.253 61 V C 1.435 177.392 176.094 -0.228 0.000 1.149 61 V CA 0.406 62.583 62.300 -0.204 0.000 1.112 61 V CB -0.314 31.293 31.823 -0.361 0.000 0.777 61 V HN 0.023 nan 8.190 nan 0.000 0.464 62 L N 0.792 121.880 121.223 -0.226 0.000 2.851 62 L HA 0.721 5.061 4.340 -0.000 0.000 0.237 62 L C 1.295 178.123 176.870 -0.069 0.000 1.257 62 L CA 0.775 55.537 54.840 -0.131 0.000 1.061 62 L CB 0.239 42.225 42.059 -0.122 0.000 1.372 62 L HN 0.427 nan 8.230 nan 0.000 0.493 63 A N -1.265 121.517 122.820 -0.062 0.000 1.792 63 A HA 0.395 4.715 4.320 -0.000 0.000 0.189 63 A C 1.742 179.308 177.584 -0.031 0.000 1.926 63 A CA 0.664 52.678 52.037 -0.039 0.000 1.493 63 A CB -0.256 18.722 19.000 -0.036 0.000 1.554 63 A HN 0.160 nan 8.150 nan 0.000 0.340 64 A N -0.343 122.456 122.820 -0.035 0.000 2.132 64 A HA 0.611 4.931 4.320 -0.000 0.000 0.213 64 A C 1.599 179.175 177.584 -0.013 0.000 1.154 64 A CA 1.665 53.688 52.037 -0.022 0.000 0.753 64 A CB -0.227 18.761 19.000 -0.020 0.000 0.826 64 A HN 1.373 nan 8.150 nan 0.000 0.469 65 A N -1.205 121.606 122.820 -0.015 0.000 2.603 65 A HA 0.324 4.644 4.320 -0.000 0.000 0.277 65 A C 1.104 178.691 177.584 0.005 0.000 1.158 65 A CA 0.409 52.450 52.037 0.007 0.000 0.962 65 A CB -0.273 18.750 19.000 0.038 0.000 1.189 65 A HN 0.477 nan 8.150 nan 0.000 0.552 66 N N 0.406 119.099 118.700 -0.012 0.000 2.244 66 N HA 0.122 4.862 4.740 -0.000 0.000 0.189 66 N C 1.526 177.021 175.510 -0.026 0.000 1.047 66 N CA 1.114 54.159 53.050 -0.008 0.000 0.870 66 N CB -0.043 38.437 38.487 -0.012 0.000 1.041 66 N HN 0.266 nan 8.380 nan 0.000 0.448 67 A N -0.003 122.801 122.820 -0.026 0.000 2.302 67 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 67 A C 1.359 178.921 177.584 -0.037 0.000 1.243 67 A CA -0.026 51.991 52.037 -0.034 0.000 0.856 67 A CB -0.225 18.761 19.000 -0.024 0.000 0.893 67 A HN 0.222 nan 8.150 nan 0.000 0.491 68 R N 0.083 120.563 120.500 -0.033 0.000 2.555 68 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 68 R C 1.050 177.328 176.300 -0.037 0.000 1.089 68 R CA 0.669 56.752 56.100 -0.027 0.000 1.126 68 R CB -0.395 29.896 30.300 -0.015 0.000 1.250 68 R HN 0.386 nan 8.270 nan 0.000 0.551 69 A N 0.651 123.431 122.820 -0.066 0.000 2.072 69 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 69 A C 1.632 179.172 177.584 -0.074 0.000 1.156 69 A CA 0.699 52.678 52.037 -0.096 0.000 0.701 69 A CB 0.087 18.972 19.000 -0.192 0.000 0.816 69 A HN 0.502 nan 8.150 nan 0.000 0.458 70 E N 0.500 120.666 120.200 -0.058 0.000 2.230 70 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 70 E C 1.490 178.072 176.600 -0.030 0.000 0.987 70 E CA 0.945 57.319 56.400 -0.042 0.000 0.841 70 E CB -0.370 29.308 29.700 -0.036 0.000 0.783 70 E HN 0.465 nan 8.360 nan 0.000 0.481 71 K N 0.388 120.772 120.400 -0.027 0.000 2.520 71 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 71 K C 1.210 177.798 176.600 -0.020 0.000 1.043 71 K CA 1.242 57.517 56.287 -0.020 0.000 0.944 71 K CB -0.162 32.328 32.500 -0.016 0.000 0.770 71 K HN 0.377 nan 8.250 nan 0.000 0.480 72 I N -2.179 118.377 120.570 -0.023 0.000 3.669 72 I HA -0.042 4.128 4.170 -0.000 0.000 0.255 72 I C 1.596 177.700 176.117 -0.021 0.000 1.144 72 I CA -0.381 60.907 61.300 -0.020 0.000 1.447 72 I CB -0.437 37.555 38.000 -0.013 0.000 1.622 72 I HN -0.169 nan 8.210 nan 0.000 0.435 73 N N 2.209 120.892 118.700 -0.029 0.000 2.007 73 N HA -0.222 4.518 4.740 -0.000 0.000 0.197 73 N C 1.994 177.492 175.510 -0.021 0.000 1.050 73 N CA 2.231 55.264 53.050 -0.027 0.000 0.856 73 N CB -0.597 37.860 38.487 -0.050 0.000 1.050 73 N HN 0.436 nan 8.380 nan 0.000 0.423 74 A N 2.077 124.882 122.820 -0.025 0.000 1.916 74 A HA -0.215 4.105 4.320 -0.000 0.000 0.224 74 A C 1.100 178.676 177.584 -0.014 0.000 1.366 74 A CA 1.692 53.718 52.037 -0.019 0.000 0.692 74 A CB -1.709 17.279 19.000 -0.019 0.000 0.841 74 A HN 0.484 nan 8.150 nan 0.000 0.480 75 L N -1.207 120.007 121.223 -0.014 0.000 2.774 75 L HA 0.146 4.486 4.340 -0.000 0.000 0.284 75 L C 0.723 177.588 176.870 -0.009 0.000 1.149 75 L CA 0.244 55.077 54.840 -0.012 0.000 1.069 75 L CB -1.079 40.972 42.059 -0.013 0.000 1.407 75 L HN 0.468 nan 8.230 nan 0.000 0.460 76 E N 1.601 121.797 120.200 -0.007 0.000 2.340 76 E HA -0.312 4.038 4.350 -0.000 0.000 0.246 76 E C 0.782 177.380 176.600 -0.003 0.000 1.077 76 E CA 2.389 58.786 56.400 -0.004 0.000 1.060 76 E CB -0.418 29.279 29.700 -0.004 0.000 0.935 76 E HN 0.939 nan 8.360 nan 0.000 0.495 77 T N -3.480 111.071 114.554 -0.004 0.000 2.853 77 T HA 0.560 4.910 4.350 -0.000 0.000 0.311 77 T C -0.186 174.510 174.700 -0.006 0.000 1.307 77 T CA -1.005 61.093 62.100 -0.003 0.000 1.019 77 T CB 1.684 70.551 68.868 -0.003 0.000 1.264 77 T HN -0.035 nan 8.240 nan 0.000 0.497 78 V N 0.802 120.712 119.914 -0.007 0.000 3.653 78 V HA 0.879 4.999 4.120 -0.000 0.000 0.281 78 V C 0.316 176.406 176.094 -0.006 0.000 1.132 78 V CA -0.693 61.601 62.300 -0.010 0.000 0.915 78 V CB 1.419 33.232 31.823 -0.016 0.000 1.241 78 V HN 1.255 nan 8.190 nan 0.000 0.441 79 T N 1.369 115.919 114.554 -0.006 0.000 2.977 79 T HA 0.667 5.017 4.350 -0.000 0.000 0.345 79 T C -1.606 173.093 174.700 -0.001 0.000 1.562 79 T CA -0.261 61.839 62.100 -0.001 0.000 1.090 79 T CB 1.636 70.501 68.868 -0.004 0.000 1.383 79 T HN 0.738 nan 8.240 nan 0.000 0.484 80 I N -0.626 119.948 120.570 0.006 0.000 2.785 80 I HA 0.899 5.069 4.170 -0.000 0.000 0.293 80 I C -0.881 175.244 176.117 0.013 0.000 1.446 80 I CA -1.348 59.955 61.300 0.005 0.000 1.028 80 I CB 1.238 39.238 38.000 0.001 0.000 1.349 80 I HN 0.860 nan 8.210 nan 0.000 0.438 81 A N 2.731 125.555 122.820 0.007 0.000 2.374 81 A HA 0.980 5.300 4.320 -0.000 0.000 0.317 81 A C -0.206 177.380 177.584 0.003 0.000 1.094 81 A CA -0.151 51.892 52.037 0.009 0.000 0.765 81 A CB 1.481 20.482 19.000 0.002 0.000 1.268 81 A HN 0.827 nan 8.150 nan 0.000 0.438 82 S N 0.574 116.280 115.700 0.010 0.000 3.375 82 S HA 0.531 5.001 4.470 -0.000 0.000 0.178 82 S C -0.254 174.321 174.600 -0.041 0.000 0.868 82 S CA -0.018 58.179 58.200 -0.005 0.000 1.129 82 S CB -0.032 63.186 63.200 0.029 0.000 1.035 82 S HN 0.668 nan 8.310 nan 0.000 0.840 83 K N -0.583 119.812 120.400 -0.008 0.000 2.469 83 K HA 0.887 5.207 4.320 -0.000 0.000 0.268 83 K C -0.264 176.460 176.600 0.207 0.000 1.027 83 K CA -0.275 55.973 56.287 -0.065 0.000 0.893 83 K CB 1.676 33.832 32.500 -0.573 0.000 1.460 83 K HN 0.438 nan 8.250 nan 0.000 0.449 84 A N -0.744 122.267 122.820 0.319 0.000 2.841 84 A HA 0.844 5.164 4.320 -0.000 0.000 0.188 84 A C 0.768 178.577 177.584 0.374 0.000 1.149 84 A CA 0.476 52.700 52.037 0.311 0.000 1.384 84 A CB -0.186 18.905 19.000 0.151 0.000 1.874 84 A HN 1.012 nan 8.150 nan 0.000 0.643 85 G N -0.861 108.062 108.800 0.206 0.000 2.784 85 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.204 85 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.204 85 G C 0.190 175.118 174.900 0.047 0.000 1.300 85 G CA 0.734 45.916 45.100 0.136 0.000 0.863 85 G HN 0.707 nan 8.290 nan 0.000 0.541 86 D N 1.074 121.479 120.400 0.009 0.000 2.182 86 D HA 0.356 4.996 4.640 -0.000 0.000 0.284 86 D C 1.889 178.197 176.300 0.014 0.000 1.152 86 D CA 0.461 54.457 54.000 -0.006 0.000 1.032 86 D CB -0.334 40.447 40.800 -0.031 0.000 1.140 86 D HN 0.541 nan 8.370 nan 0.000 0.505 87 E N -0.564 119.642 120.200 0.009 0.000 2.265 87 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 87 E C 0.786 177.403 176.600 0.028 0.000 0.996 87 E CA 0.967 57.377 56.400 0.016 0.000 0.832 87 E CB 0.010 29.718 29.700 0.013 0.000 0.756 87 E HN 0.582 nan 8.360 nan 0.000 0.491 88 G N 0.854 109.675 108.800 0.034 0.000 3.800 88 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.221 88 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.221 88 G C -0.240 174.697 174.900 0.062 0.000 0.893 88 G CA -0.796 44.337 45.100 0.055 0.000 0.986 88 G HN -0.058 nan 8.290 nan 0.000 0.719 89 K N 0.194 120.612 120.400 0.030 0.000 2.542 89 K HA 0.367 4.687 4.320 -0.000 0.000 0.276 89 K C 0.230 176.858 176.600 0.047 0.000 0.963 89 K CA -0.013 56.283 56.287 0.015 0.000 0.975 89 K CB 0.647 33.123 32.500 -0.040 0.000 0.901 89 K HN 0.279 nan 8.250 nan 0.000 0.506 90 L N 3.001 124.263 121.223 0.064 0.000 2.322 90 L HA 0.300 4.640 4.340 -0.000 0.000 0.279 90 L C -0.082 176.876 176.870 0.146 0.000 1.036 90 L CA 0.036 54.966 54.840 0.151 0.000 0.807 90 L CB 0.737 42.870 42.059 0.123 0.000 1.226 90 L HN 0.623 nan 8.230 nan 0.000 0.433 91 F N 2.696 122.650 119.950 0.007 0.000 2.449 91 F HA 0.179 4.706 4.527 -0.000 0.000 0.299 91 F C 1.483 177.284 175.800 0.002 0.000 1.092 91 F CA 0.892 58.895 58.000 0.004 0.000 1.446 91 F CB -0.622 38.380 39.000 0.004 0.000 1.084 91 F HN 0.635 nan 8.300 nan 0.000 0.567 92 G N -1.902 107.002 108.800 0.174 0.000 2.846 92 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 92 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 92 G C -1.383 173.550 174.900 0.056 0.000 1.242 92 G CA -0.473 44.684 45.100 0.095 0.000 0.800 92 G HN -0.108 nan 8.290 nan 0.000 0.538 93 S N -0.700 115.022 115.700 0.036 0.000 2.733 93 S HA 0.661 5.131 4.470 -0.000 0.000 0.294 93 S C -1.496 173.113 174.600 0.015 0.000 1.149 93 S CA -0.422 57.788 58.200 0.017 0.000 1.034 93 S CB 0.788 63.993 63.200 0.007 0.000 1.015 93 S HN 0.463 nan 8.310 nan 0.000 0.486 94 I N 4.002 124.578 120.570 0.010 0.000 2.530 94 I HA 0.803 4.973 4.170 -0.000 0.000 0.297 94 I C 0.916 177.035 176.117 0.002 0.000 1.011 94 I CA 0.308 61.613 61.300 0.008 0.000 1.107 94 I CB 1.955 39.962 38.000 0.012 0.000 1.285 94 I HN 0.854 nan 8.210 nan 0.000 0.436 95 G N 2.212 111.014 108.800 0.004 0.000 3.858 95 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.114 95 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.114 95 G C 0.762 175.666 174.900 0.008 0.000 1.120 95 G CA 0.573 45.677 45.100 0.008 0.000 1.226 95 G HN 0.545 nan 8.290 nan 0.000 0.471 96 T N 1.581 116.152 114.554 0.028 0.000 2.371 96 T HA -0.186 4.164 4.350 -0.000 0.000 0.235 96 T C 2.413 177.116 174.700 0.004 0.000 1.379 96 T CA 2.842 64.965 62.100 0.039 0.000 1.284 96 T CB -0.484 68.413 68.868 0.050 0.000 0.867 96 T HN 0.445 nan 8.240 nan 0.000 0.390 97 R N 0.582 121.086 120.500 0.007 0.000 2.285 97 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 97 R C 1.316 177.606 176.300 -0.017 0.000 1.068 97 R CA 1.590 57.688 56.100 -0.003 0.000 1.004 97 R CB -0.291 30.011 30.300 0.004 0.000 0.873 97 R HN 0.457 nan 8.270 nan 0.000 0.467 98 D N 0.879 121.268 120.400 -0.018 0.000 2.455 98 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 98 D C 1.554 177.835 176.300 -0.032 0.000 1.070 98 D CA 0.252 54.241 54.000 -0.020 0.000 0.881 98 D CB 0.276 41.071 40.800 -0.008 0.000 1.087 98 D HN 0.354 nan 8.370 nan 0.000 0.498 99 I N -1.812 118.731 120.570 -0.044 0.000 3.875 99 I HA 0.439 4.609 4.170 -0.000 0.000 0.329 99 I C 1.397 177.439 176.117 -0.126 0.000 1.295 99 I CA -0.229 61.029 61.300 -0.069 0.000 1.129 99 I CB 0.259 38.223 38.000 -0.060 0.000 1.008 99 I HN -0.174 nan 8.210 nan 0.000 0.413 100 A N 1.782 124.538 122.820 -0.106 0.000 1.889 100 A HA -0.180 4.140 4.320 -0.000 0.000 0.209 100 A C 1.908 179.437 177.584 -0.092 0.000 1.315 100 A CA 1.654 53.620 52.037 -0.119 0.000 0.611 100 A CB -1.189 17.771 19.000 -0.066 0.000 0.950 100 A HN 0.463 nan 8.150 nan 0.000 0.477 101 D N -0.239 120.127 120.400 -0.057 0.000 2.280 101 D HA -0.122 4.518 4.640 -0.000 0.000 0.206 101 D C 1.845 178.118 176.300 -0.045 0.000 0.988 101 D CA 1.450 55.424 54.000 -0.043 0.000 0.886 101 D CB -0.247 40.536 40.800 -0.028 0.000 0.914 101 D HN 0.360 nan 8.370 nan 0.000 0.473 102 A N -0.281 122.508 122.820 -0.051 0.000 2.024 102 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 102 A C 2.229 179.784 177.584 -0.047 0.000 1.164 102 A CA 1.989 54.000 52.037 -0.043 0.000 0.643 102 A CB -0.321 18.655 19.000 -0.041 0.000 0.806 102 A HN 0.376 nan 8.150 nan 0.000 0.451 103 V N -5.363 114.512 119.914 -0.065 0.000 3.556 103 V HA 0.145 4.265 4.120 -0.000 0.000 0.287 103 V C 1.618 177.679 176.094 -0.055 0.000 1.422 103 V CA 1.204 63.468 62.300 -0.060 0.000 1.038 103 V CB -0.385 31.391 31.823 -0.077 0.000 0.850 103 V HN 0.223 nan 8.190 nan 0.000 0.437 104 T N 1.938 116.458 114.554 -0.056 0.000 2.668 104 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 104 T C 1.956 176.639 174.700 -0.029 0.000 1.051 104 T CA 2.104 64.178 62.100 -0.042 0.000 1.155 104 T CB -0.440 68.404 68.868 -0.041 0.000 0.864 104 T HN 0.702 nan 8.240 nan 0.000 0.413 105 A N 0.769 123.573 122.820 -0.027 0.000 2.248 105 A HA 0.380 4.700 4.320 -0.000 0.000 0.210 105 A C 2.233 179.805 177.584 -0.020 0.000 1.174 105 A CA 1.321 53.346 52.037 -0.020 0.000 0.750 105 A CB -0.662 18.327 19.000 -0.018 0.000 0.780 105 A HN 0.489 nan 8.150 nan 0.000 0.478 106 A N -1.413 121.393 122.820 -0.024 0.000 1.943 106 A HA 0.454 4.774 4.320 -0.000 0.000 0.213 106 A C 1.513 179.086 177.584 -0.020 0.000 1.181 106 A CA 1.294 53.318 52.037 -0.022 0.000 0.653 106 A CB -0.122 18.862 19.000 -0.026 0.000 0.833 106 A HN 1.515 nan 8.150 nan 0.000 0.451 107 G N -1.786 107.002 108.800 -0.022 0.000 3.298 107 G HA2 0.345 4.305 3.960 -0.000 0.000 0.226 107 G HA3 0.345 4.305 3.960 -0.000 0.000 0.226 107 G C -0.684 174.205 174.900 -0.018 0.000 1.138 107 G CA 0.204 45.294 45.100 -0.018 0.000 1.136 107 G HN 0.879 nan 8.290 nan 0.000 0.618 108 V N 0.456 120.358 119.914 -0.021 0.000 2.777 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 108 V C -0.365 175.717 176.094 -0.021 0.000 1.031 108 V CA -0.802 61.487 62.300 -0.019 0.000 0.921 108 V CB 1.606 33.414 31.823 -0.025 0.000 1.055 108 V HN 0.378 nan 8.190 nan 0.000 0.485 109 E N 3.060 123.254 120.200 -0.010 0.000 1.939 109 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 109 E C -0.559 176.042 176.600 0.001 0.000 1.259 109 E CA 0.534 56.930 56.400 -0.007 0.000 0.971 109 E CB 0.860 30.560 29.700 -0.000 0.000 1.055 109 E HN 0.498 nan 8.360 nan 0.000 0.420 110 V N 3.140 123.046 119.914 -0.015 0.000 2.709 110 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 110 V C -0.897 175.190 176.094 -0.011 0.000 1.062 110 V CA -0.236 62.063 62.300 -0.002 0.000 0.901 110 V CB 1.723 33.525 31.823 -0.036 0.000 1.003 110 V HN 0.663 nan 8.190 nan 0.000 0.425 111 A N 4.773 127.626 122.820 0.055 0.000 2.350 111 A HA 0.801 5.121 4.320 -0.000 0.000 0.318 111 A C -0.367 177.334 177.584 0.195 0.000 1.132 111 A CA -0.833 51.245 52.037 0.069 0.000 0.811 111 A CB 1.102 20.140 19.000 0.064 0.000 1.313 111 A HN 1.232 nan 8.150 nan 0.000 0.454 112 K N 1.395 121.915 120.400 0.200 0.000 1.913 112 K HA 0.026 4.346 4.320 -0.000 0.000 0.233 112 K C 0.467 177.283 176.600 0.360 0.000 1.243 112 K CA 0.898 57.422 56.287 0.395 0.000 1.381 112 K CB -1.285 31.339 32.500 0.206 0.000 0.859 112 K HN 0.415 nan 8.250 nan 0.000 0.383 113 S N 2.353 118.376 115.700 0.539 0.000 2.121 113 S HA -0.066 4.404 4.470 -0.000 0.000 0.153 113 S C 1.254 175.666 174.600 -0.313 0.000 1.392 113 S CA 0.223 58.441 58.200 0.030 0.000 2.333 113 S CB -0.082 63.154 63.200 0.060 0.000 0.305 113 S HN 0.736 nan 8.310 nan 0.000 0.351 114 E N 0.482 120.336 120.200 -0.577 0.000 2.250 114 E HA 0.184 4.534 4.350 -0.000 0.000 0.192 114 E C -0.111 176.187 176.600 -0.504 0.000 0.986 114 E CA 0.107 56.258 56.400 -0.417 0.000 0.849 114 E CB 0.055 29.581 29.700 -0.291 0.000 0.797 114 E HN 0.247 nan 8.360 nan 0.000 0.482 115 V N 2.709 121.989 119.914 -1.057 0.000 4.364 115 V HA -0.320 3.800 4.120 -0.000 0.000 0.463 115 V C 1.272 177.266 176.094 -0.165 0.000 0.683 115 V CA 1.245 63.188 62.300 -0.595 0.000 1.829 115 V CB -0.365 31.446 31.823 -0.019 0.000 2.191 115 V HN 0.433 nan 8.190 nan 0.000 0.495 116 R N 4.843 125.304 120.500 -0.066 0.000 2.082 116 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 116 R C 1.165 177.478 176.300 0.023 0.000 1.136 116 R CA 1.664 57.759 56.100 -0.009 0.000 0.935 116 R CB -0.088 30.233 30.300 0.035 0.000 0.842 116 R HN 1.374 nan 8.270 nan 0.000 0.430 117 L N 0.946 122.212 121.223 0.071 0.000 3.642 117 L HA -0.112 4.228 4.340 -0.000 0.000 0.613 117 L C -2.138 174.751 176.870 0.032 0.000 1.064 117 L CA 0.152 55.031 54.840 0.065 0.000 1.039 117 L CB -0.181 41.921 42.059 0.072 0.000 1.226 117 L HN 0.306 nan 8.230 nan 0.000 0.764 118 P HA 0.016 nan 4.420 nan 0.000 0.240 118 P C -0.421 176.883 177.300 0.007 0.000 1.186 118 P CA 1.061 64.173 63.100 0.019 0.000 0.755 118 P CB 0.091 31.808 31.700 0.030 0.000 0.870 119 N N -2.445 116.256 118.700 0.002 0.000 4.919 119 N HA 0.102 4.842 4.740 -0.000 0.000 0.180 119 N C -0.354 175.148 175.510 -0.013 0.000 1.062 119 N CA -0.321 52.721 53.050 -0.013 0.000 1.028 119 N CB -0.467 38.001 38.487 -0.032 0.000 1.574 119 N HN -0.147 nan 8.380 nan 0.000 0.679 120 G N 1.818 110.613 108.800 -0.009 0.000 2.686 120 G HA2 0.302 4.262 3.960 -0.000 0.000 0.280 120 G HA3 0.302 4.262 3.960 -0.000 0.000 0.280 120 G C 0.996 175.877 174.900 -0.031 0.000 0.666 120 G CA 0.446 45.543 45.100 -0.005 0.000 2.114 120 G HN 0.741 nan 8.290 nan 0.000 0.553 121 V N 0.858 120.740 119.914 -0.053 0.000 3.923 121 V HA 0.405 4.525 4.120 -0.000 0.000 0.264 121 V C 1.565 177.574 176.094 -0.141 0.000 0.897 121 V CA -0.782 61.435 62.300 -0.138 0.000 0.882 121 V CB 0.062 31.759 31.823 -0.210 0.000 1.206 121 V HN 0.574 nan 8.190 nan 0.000 0.396 122 L N -1.371 119.694 121.223 -0.264 0.000 3.783 122 L HA -0.145 4.195 4.340 -0.000 0.000 0.409 122 L C 1.595 178.409 176.870 -0.093 0.000 1.223 122 L CA 1.159 55.918 54.840 -0.135 0.000 0.888 122 L CB -1.712 40.333 42.059 -0.023 0.000 2.018 122 L HN 1.054 nan 8.230 nan 0.000 0.780 123 R N 0.397 120.792 120.500 -0.175 0.000 2.147 123 R HA -0.034 4.306 4.340 -0.000 0.000 0.209 123 R C 1.100 177.416 176.300 0.026 0.000 1.129 123 R CA 1.693 57.754 56.100 -0.065 0.000 0.914 123 R CB -0.008 30.246 30.300 -0.076 0.000 0.771 123 R HN 0.331 nan 8.270 nan 0.000 0.474 124 T N -0.257 114.348 114.554 0.086 0.000 2.619 124 T HA 0.014 4.364 4.350 -0.000 0.000 0.330 124 T C -0.459 174.388 174.700 0.246 0.000 1.037 124 T CA 0.400 62.592 62.100 0.154 0.000 1.005 124 T CB 0.342 69.308 68.868 0.164 0.000 1.084 124 T HN 0.615 nan 8.240 nan 0.000 0.521 125 T N 0.015 114.671 114.554 0.170 0.000 2.864 125 T HA 0.719 5.069 4.350 -0.000 0.000 0.310 125 T C 0.012 174.734 174.700 0.036 0.000 1.040 125 T CA -0.202 61.978 62.100 0.134 0.000 0.977 125 T CB 0.889 69.813 68.868 0.093 0.000 0.976 125 T HN 0.993 nan 8.240 nan 0.000 0.459 126 G N 2.399 111.168 108.800 -0.052 0.000 2.333 126 G HA2 0.398 4.358 3.960 -0.000 0.000 0.288 126 G HA3 0.398 4.358 3.960 -0.000 0.000 0.288 126 G C -1.410 173.253 174.900 -0.396 0.000 1.286 126 G CA -0.987 44.001 45.100 -0.187 0.000 0.865 126 G HN 0.752 nan 8.290 nan 0.000 0.506 127 E N 0.651 120.655 120.200 -0.327 0.000 2.465 127 E HA 0.184 4.534 4.350 -0.000 0.000 0.260 127 E C -0.906 175.416 176.600 -0.463 0.000 0.980 127 E CA 0.515 56.753 56.400 -0.270 0.000 0.927 127 E CB 0.284 29.902 29.700 -0.137 0.000 0.934 127 E HN 0.616 nan 8.360 nan 0.000 0.459 128 H N 0.680 119.761 119.070 0.018 0.000 3.181 128 H HA 0.180 4.736 4.556 -0.000 0.000 0.331 128 H C -0.769 174.576 175.328 0.028 0.000 0.988 128 H CA -0.589 55.472 56.048 0.023 0.000 1.449 128 H CB 1.445 31.221 29.762 0.023 0.000 1.749 128 H HN 0.630 nan 8.280 nan 0.000 0.501 129 E N 3.466 123.756 120.200 0.149 0.000 2.316 129 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 129 E C -1.036 175.630 176.600 0.110 0.000 1.029 129 E CA -0.483 55.981 56.400 0.107 0.000 0.871 129 E CB 0.775 30.525 29.700 0.083 0.000 1.022 129 E HN 0.284 nan 8.360 nan 0.000 0.418 130 V N 4.211 124.192 119.914 0.112 0.000 2.559 130 V HA 0.110 4.230 4.120 -0.000 0.000 0.289 130 V C -0.264 175.934 176.094 0.173 0.000 1.036 130 V CA -0.718 61.660 62.300 0.130 0.000 0.887 130 V CB 1.604 33.508 31.823 0.134 0.000 1.022 130 V HN 0.686 nan 8.190 nan 0.000 0.442 131 S N 3.781 119.578 115.700 0.161 0.000 2.592 131 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 131 S C -0.880 173.875 174.600 0.258 0.000 1.326 131 S CA 0.044 58.355 58.200 0.185 0.000 1.024 131 S CB 0.529 63.815 63.200 0.143 0.000 0.921 131 S HN 0.444 nan 8.310 nan 0.000 0.527 132 F N 1.443 121.428 119.950 0.058 0.000 2.629 132 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 132 F C -0.906 174.928 175.800 0.058 0.000 1.081 132 F CA -0.455 57.573 58.000 0.047 0.000 0.954 132 F CB 1.966 40.985 39.000 0.031 0.000 1.337 132 F HN 0.518 nan 8.300 nan 0.000 0.474 133 Q N 2.332 122.143 119.800 0.018 0.000 2.280 133 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 133 Q C -1.408 174.622 176.000 0.050 0.000 0.964 133 Q CA -0.497 55.328 55.803 0.037 0.000 0.844 133 Q CB 1.913 30.636 28.738 -0.024 0.000 1.334 133 Q HN 0.506 nan 8.270 nan 0.000 0.423 134 V N 1.050 121.033 119.914 0.116 0.000 3.307 134 V HA 0.012 4.132 4.120 -0.000 0.000 0.253 134 V C 0.075 176.252 176.094 0.138 0.000 1.149 134 V CA 1.609 63.983 62.300 0.124 0.000 1.112 134 V CB 0.077 31.976 31.823 0.127 0.000 0.777 134 V HN 0.854 nan 8.190 nan 0.000 0.464 135 H N -2.581 116.509 119.070 0.034 0.000 2.906 135 H HA 0.404 4.960 4.556 -0.000 0.000 0.337 135 H C 1.365 176.708 175.328 0.025 0.000 1.257 135 H CA 0.210 56.272 56.048 0.024 0.000 1.192 135 H CB 1.630 31.407 29.762 0.025 0.000 1.912 135 H HN -0.142 nan 8.280 nan 0.000 0.573 136 S N 0.009 114.938 115.700 -1.285 0.000 2.369 136 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 136 S C 1.175 175.601 174.600 -0.289 0.000 1.043 136 S CA 2.124 59.888 58.200 -0.726 0.000 1.074 136 S CB -0.267 62.492 63.200 -0.735 0.000 0.962 136 S HN 0.713 nan 8.310 nan 0.000 0.433 137 E N 0.281 120.418 120.200 -0.105 0.000 2.479 137 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 137 E C -0.551 176.207 176.600 0.264 0.000 1.049 137 E CA -0.176 56.307 56.400 0.138 0.000 0.870 137 E CB 0.428 30.242 29.700 0.189 0.000 0.944 137 E HN 0.135 nan 8.360 nan 0.000 0.492 138 V N 3.246 123.295 119.914 0.226 0.000 2.341 138 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 138 V C -0.326 175.882 176.094 0.191 0.000 1.107 138 V CA 0.220 62.630 62.300 0.183 0.000 1.069 138 V CB -1.275 30.646 31.823 0.164 0.000 1.177 138 V HN 0.134 nan 8.190 nan 0.000 0.492 139 F N 2.969 122.944 119.950 0.041 0.000 2.427 139 F HA 0.891 5.418 4.527 -0.000 0.000 0.348 139 F C -0.027 175.801 175.800 0.047 0.000 1.125 139 F CA -1.023 56.998 58.000 0.034 0.000 0.989 139 F CB 1.311 40.321 39.000 0.016 0.000 1.165 139 F HN 0.330 nan 8.300 nan 0.000 0.442 140 A N 4.199 127.025 122.820 0.010 0.000 2.410 140 A HA 0.529 4.849 4.320 -0.000 0.000 0.289 140 A C -0.688 176.936 177.584 0.067 0.000 1.200 140 A CA -1.077 50.928 52.037 -0.055 0.000 0.751 140 A CB 0.541 19.514 19.000 -0.044 0.000 1.161 140 A HN 0.725 nan 8.150 nan 0.000 0.459 141 K N 1.238 121.684 120.400 0.077 0.000 2.367 141 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 141 K C -0.238 176.405 176.600 0.072 0.000 1.125 141 K CA 0.527 56.874 56.287 0.100 0.000 1.133 141 K CB -0.039 32.516 32.500 0.092 0.000 0.875 141 K HN 0.403 nan 8.250 nan 0.000 0.467 142 V N 6.664 126.633 119.914 0.092 0.000 2.322 142 V HA 0.240 4.360 4.120 -0.000 0.000 0.258 142 V C 0.316 176.444 176.094 0.057 0.000 1.074 142 V CA -0.426 61.910 62.300 0.061 0.000 0.909 142 V CB -0.215 31.640 31.823 0.054 0.000 1.090 142 V HN 0.565 nan 8.190 nan 0.000 0.486 143 I N 5.848 126.442 120.570 0.041 0.000 2.377 143 I HA 0.629 4.799 4.170 -0.000 0.000 0.293 143 I C -0.145 175.988 176.117 0.026 0.000 0.987 143 I CA -0.643 60.682 61.300 0.041 0.000 1.185 143 I CB 1.955 39.975 38.000 0.034 0.000 1.341 143 I HN 0.453 nan 8.210 nan 0.000 0.455 144 V N 2.463 122.399 119.914 0.036 0.000 3.141 144 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 144 V C -0.851 175.251 176.094 0.014 0.000 1.157 144 V CA -0.790 61.525 62.300 0.025 0.000 1.041 144 V CB 2.215 34.057 31.823 0.032 0.000 1.071 144 V HN 0.713 nan 8.190 nan 0.000 0.441 145 N N 0.926 119.628 118.700 0.003 0.000 2.576 145 N HA 0.554 5.294 4.740 -0.000 0.000 0.269 145 N C -0.645 174.866 175.510 0.003 0.000 1.058 145 N CA -0.199 52.839 53.050 -0.020 0.000 0.860 145 N CB 1.454 39.925 38.487 -0.027 0.000 1.249 145 N HN 0.741 nan 8.380 nan 0.000 0.525 146 V N 1.425 121.353 119.914 0.024 0.000 3.385 146 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 146 V C 0.892 177.004 176.094 0.029 0.000 1.082 146 V CA -0.404 61.925 62.300 0.049 0.000 1.085 146 V CB 0.960 32.848 31.823 0.109 0.000 1.152 146 V HN 0.381 nan 8.190 nan 0.000 0.465 147 V N -1.690 118.245 119.914 0.034 0.000 3.333 147 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 147 V C -0.524 175.591 176.094 0.034 0.000 1.520 147 V CA -0.551 61.765 62.300 0.026 0.000 0.973 147 V CB 1.278 33.108 31.823 0.012 0.000 1.061 147 V HN 1.139 nan 8.190 nan 0.000 0.483 148 A N 0.034 122.868 122.820 0.023 0.000 2.545 148 A HA 0.601 4.921 4.320 -0.000 0.000 0.300 148 A C -0.064 177.514 177.584 -0.010 0.000 1.252 148 A CA -0.329 51.717 52.037 0.016 0.000 0.753 148 A CB 0.132 19.154 19.000 0.036 0.000 1.144 148 A HN 0.723 nan 8.150 nan 0.000 0.457 149 E N 0.000 120.185 120.200 -0.026 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 149 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440