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 2chc_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMGPVDEQW IEILRIQALC ARYCLTINTQ DGEGWAGCFT EDGAFEFDGW DATA SEQUENCE VIRGRPALRE YADAHARVVR GRHLTTDLLY EVDGDVATGR SASVVTLATA DATA SEQUENCE AGYKILGSGE YQDRLIKQDG QWRIAYRRLR NDRLVSDPSV AVNVADADVA DATA SEQUENCE AVVGHLLAAA RRLGTQMSD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.924 174.900 0.040 0.000 0.946 -1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 0 A N -0.186 122.658 122.820 0.039 0.000 2.869 0 A HA 0.518 4.838 4.320 -0.000 0.000 0.197 0 A C 0.075 177.677 177.584 0.029 0.000 0.953 0 A CA -0.177 51.878 52.037 0.030 0.000 1.218 0 A CB -0.422 18.592 19.000 0.023 0.000 1.249 0 A HN 0.520 nan 8.150 nan 0.000 0.512 1 M N 1.452 121.072 119.600 0.034 0.000 2.162 1 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 1 M C 1.096 177.423 176.300 0.045 0.000 1.303 1 M CA 0.214 55.542 55.300 0.046 0.000 1.116 1 M CB 1.091 33.721 32.600 0.052 0.000 1.632 1 M HN 0.555 nan 8.290 nan 0.000 0.469 2 G N 3.709 112.540 108.800 0.053 0.000 2.621 2 G HA2 0.259 4.219 3.960 -0.000 0.000 0.271 2 G HA3 0.259 4.219 3.960 -0.000 0.000 0.271 2 G C -2.161 172.769 174.900 0.049 0.000 1.236 2 G CA -1.132 43.997 45.100 0.048 0.000 0.958 2 G HN 0.441 nan 8.290 nan 0.000 0.512 3 P HA -0.077 nan 4.420 nan 0.000 0.216 3 P C 1.969 179.277 177.300 0.014 0.000 1.153 3 P CA 0.688 63.801 63.100 0.023 0.000 0.848 3 P CB 0.048 31.756 31.700 0.014 0.000 0.787 4 V N 0.276 120.208 119.914 0.030 0.000 2.548 4 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 4 V C 1.932 178.079 176.094 0.089 0.000 1.055 4 V CA 1.831 64.135 62.300 0.006 0.000 1.065 4 V CB -1.305 30.551 31.823 0.056 0.000 0.681 4 V HN 0.077 nan 8.190 nan 0.000 0.462 5 D N 0.555 121.064 120.400 0.182 0.000 2.104 5 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 5 D C 2.167 178.567 176.300 0.167 0.000 0.994 5 D CA 1.478 55.623 54.000 0.241 0.000 0.830 5 D CB -0.192 40.700 40.800 0.153 0.000 0.959 5 D HN 0.555 nan 8.370 nan 0.000 0.452 6 E N 0.502 120.755 120.200 0.088 0.000 2.118 6 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 6 E C 2.188 178.810 176.600 0.036 0.000 0.992 6 E CA 0.715 57.154 56.400 0.065 0.000 0.804 6 E CB -0.098 29.630 29.700 0.046 0.000 0.741 6 E HN 0.422 nan 8.360 nan 0.000 0.458 7 Q N -0.383 119.388 119.800 -0.049 0.000 2.084 7 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 7 Q C 1.856 177.717 176.000 -0.231 0.000 0.978 7 Q CA 1.412 57.107 55.803 -0.179 0.000 0.844 7 Q CB -0.178 28.365 28.738 -0.325 0.000 0.898 7 Q HN 0.429 nan 8.270 nan 0.000 0.426 8 W N 0.186 121.489 121.300 0.003 0.000 2.363 8 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 8 W C 1.791 178.302 176.519 -0.013 0.000 1.212 8 W CA -0.156 57.183 57.345 -0.010 0.000 1.260 8 W CB -0.096 29.361 29.460 -0.004 0.000 1.131 8 W HN 0.154 nan 8.180 nan 0.000 0.530 9 I N 0.529 121.212 120.570 0.190 0.000 2.252 9 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 9 I C 2.259 178.429 176.117 0.089 0.000 1.102 9 I CA 1.190 62.565 61.300 0.125 0.000 1.385 9 I CB -1.456 36.608 38.000 0.106 0.000 1.064 9 I HN 0.025 nan 8.210 nan 0.000 0.414 10 E N 0.283 120.528 120.200 0.075 0.000 2.110 10 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 10 E C 2.366 178.851 176.600 -0.190 0.000 0.988 10 E CA 1.000 57.428 56.400 0.047 0.000 0.804 10 E CB -0.195 29.573 29.700 0.113 0.000 0.745 10 E HN 0.368 nan 8.360 nan 0.000 0.458 11 I N 1.044 121.529 120.570 -0.142 0.000 2.226 11 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 11 I C 2.534 178.589 176.117 -0.104 0.000 1.100 11 I CA 0.907 62.114 61.300 -0.155 0.000 1.374 11 I CB -0.912 37.096 38.000 0.012 0.000 1.057 11 I HN 0.110 nan 8.210 nan 0.000 0.413 12 L N 0.091 121.312 121.223 -0.002 0.000 2.083 12 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 12 L C 2.784 179.625 176.870 -0.048 0.000 1.083 12 L CA 1.303 56.140 54.840 -0.005 0.000 0.752 12 L CB -0.488 41.594 42.059 0.039 0.000 0.899 12 L HN 0.198 nan 8.230 nan 0.000 0.433 13 R N -0.147 120.324 120.500 -0.048 0.000 2.096 13 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 13 R C 2.242 178.458 176.300 -0.141 0.000 1.127 13 R CA 1.242 57.333 56.100 -0.014 0.000 0.968 13 R CB -0.316 30.078 30.300 0.157 0.000 0.861 13 R HN 0.344 nan 8.270 nan 0.000 0.440 14 I N 0.896 121.237 120.570 -0.381 0.000 2.315 14 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 14 I C 2.305 178.193 176.117 -0.382 0.000 1.117 14 I CA 1.250 62.225 61.300 -0.542 0.000 1.404 14 I CB -0.203 37.255 38.000 -0.903 0.000 1.071 14 I HN 0.213 nan 8.210 nan 0.000 0.419 15 Q N 0.587 120.227 119.800 -0.265 0.000 2.096 15 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 15 Q C 2.443 178.382 176.000 -0.101 0.000 0.982 15 Q CA 1.891 57.602 55.803 -0.153 0.000 0.850 15 Q CB -0.301 28.392 28.738 -0.075 0.000 0.901 15 Q HN 0.597 nan 8.270 nan 0.000 0.422 16 A N 0.721 123.491 122.820 -0.082 0.000 1.930 16 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 16 A C 2.036 179.593 177.584 -0.046 0.000 1.175 16 A CA 1.027 53.040 52.037 -0.040 0.000 0.627 16 A CB -0.550 18.440 19.000 -0.016 0.000 0.815 16 A HN 0.360 nan 8.150 nan 0.000 0.443 17 L N -0.115 121.060 121.223 -0.080 0.000 2.012 17 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 17 L C 2.419 179.222 176.870 -0.112 0.000 1.073 17 L CA 2.361 57.147 54.840 -0.091 0.000 0.748 17 L CB -0.964 41.025 42.059 -0.118 0.000 0.891 17 L HN 0.431 nan 8.230 nan 0.000 0.431 18 C N -0.252 118.953 119.300 -0.159 0.000 2.429 18 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 18 C C 3.021 178.002 174.990 -0.015 0.000 1.262 18 C CA 0.659 59.587 59.018 -0.149 0.000 1.733 18 C CB -1.674 25.977 27.740 -0.149 0.000 2.010 18 C HN 0.752 nan 8.230 nan 0.000 0.483 19 A N 0.308 123.128 122.820 -0.001 0.000 1.877 19 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 19 A C 2.267 179.889 177.584 0.063 0.000 1.186 19 A CA 1.819 53.881 52.037 0.041 0.000 0.620 19 A CB -0.654 18.360 19.000 0.023 0.000 0.822 19 A HN 0.644 nan 8.150 nan 0.000 0.443 20 R N -1.903 118.622 120.500 0.041 0.000 2.091 20 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 20 R C 2.073 178.429 176.300 0.094 0.000 1.136 20 R CA 1.900 58.029 56.100 0.048 0.000 0.959 20 R CB -0.532 29.779 30.300 0.017 0.000 0.856 20 R HN 0.675 nan 8.270 nan 0.000 0.437 21 Y N 0.317 120.577 120.300 -0.066 0.000 2.114 21 Y HA -0.384 4.166 4.550 -0.000 0.000 0.282 21 Y C 2.354 178.305 175.900 0.085 0.000 1.165 21 Y CA 1.991 60.064 58.100 -0.044 0.000 1.148 21 Y CB -0.372 37.954 38.460 -0.224 0.000 0.972 21 Y HN 0.164 nan 8.280 nan 0.000 0.504 22 C N 0.216 119.696 119.300 0.301 0.000 2.476 22 C HA -0.119 4.341 4.460 -0.000 0.000 0.278 22 C C 2.696 177.730 174.990 0.073 0.000 1.274 22 C CA 1.014 60.148 59.018 0.193 0.000 1.713 22 C CB -1.355 26.533 27.740 0.248 0.000 2.039 22 C HN 0.611 nan 8.230 nan 0.000 0.484 23 L N 1.315 122.585 121.223 0.079 0.000 2.141 23 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 23 L C 2.826 179.710 176.870 0.022 0.000 1.094 23 L CA 1.963 56.833 54.840 0.049 0.000 0.763 23 L CB -0.967 41.120 42.059 0.046 0.000 0.908 23 L HN 0.580 nan 8.230 nan 0.000 0.437 24 T N -1.845 112.727 114.554 0.030 0.000 2.732 24 T HA -0.211 4.139 4.350 -0.000 0.000 0.261 24 T C 1.850 176.512 174.700 -0.062 0.000 1.040 24 T CA 1.105 63.221 62.100 0.025 0.000 1.145 24 T CB -0.568 68.356 68.868 0.094 0.000 0.866 24 T HN 0.258 nan 8.240 nan 0.000 0.427 25 I N 2.019 122.469 120.570 -0.200 0.000 2.286 25 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 25 I C 1.977 177.942 176.117 -0.253 0.000 1.115 25 I CA 1.423 62.413 61.300 -0.518 0.000 1.392 25 I CB -0.303 36.953 38.000 -1.239 0.000 1.065 25 I HN 0.306 nan 8.210 nan 0.000 0.418 26 N N -0.560 118.076 118.700 -0.107 0.000 2.550 26 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 26 N C 0.663 176.179 175.510 0.011 0.000 1.110 26 N CA 1.201 54.266 53.050 0.024 0.000 0.912 26 N CB 0.087 38.627 38.487 0.088 0.000 0.968 26 N HN 0.464 nan 8.380 nan 0.000 0.448 27 T N -2.555 111.989 114.554 -0.017 0.000 3.228 27 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 27 T C 0.027 174.713 174.700 -0.023 0.000 1.014 27 T CA -0.443 61.652 62.100 -0.009 0.000 0.904 27 T CB 0.377 69.245 68.868 0.000 0.000 1.110 27 T HN -0.109 nan 8.240 nan 0.000 0.541 28 Q N 0.863 120.635 119.800 -0.047 0.000 2.457 28 Q HA -0.161 4.179 4.340 -0.000 0.000 0.283 28 Q C -0.386 175.585 176.000 -0.048 0.000 1.234 28 Q CA 1.093 56.860 55.803 -0.060 0.000 0.877 28 Q CB -2.053 26.661 28.738 -0.040 0.000 1.250 28 Q HN 0.652 nan 8.270 nan 0.000 0.481 29 D N -0.870 119.507 120.400 -0.039 0.000 2.564 29 D HA 0.361 5.001 4.640 -0.000 0.000 0.226 29 D C 1.322 177.637 176.300 0.024 0.000 1.149 29 D CA 0.487 54.486 54.000 -0.003 0.000 0.994 29 D CB -0.071 40.737 40.800 0.014 0.000 1.029 29 D HN 0.269 nan 8.370 nan 0.000 0.517 30 G N 1.103 109.910 108.800 0.013 0.000 2.422 30 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 30 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 30 G C 1.475 176.458 174.900 0.138 0.000 1.140 30 G CA 0.316 45.455 45.100 0.066 0.000 0.775 30 G HN 0.416 nan 8.290 nan 0.000 0.545 31 E N 0.259 120.510 120.200 0.084 0.000 2.077 31 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 31 E C 2.905 179.556 176.600 0.086 0.000 0.989 31 E CA 0.877 57.323 56.400 0.076 0.000 0.800 31 E CB -1.006 28.721 29.700 0.046 0.000 0.746 31 E HN 0.509 nan 8.360 nan 0.000 0.452 32 G N -0.773 108.078 108.800 0.083 0.000 2.422 32 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 32 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 32 G C 1.325 176.291 174.900 0.110 0.000 1.146 32 G CA 0.810 45.956 45.100 0.076 0.000 0.769 32 G HN 0.508 nan 8.290 nan 0.000 0.547 33 W N 1.686 122.950 121.300 -0.060 0.000 2.354 33 W HA 0.069 4.729 4.660 0.000 0.000 0.315 33 W C 2.794 179.352 176.519 0.066 0.000 1.206 33 W CA 2.216 59.507 57.345 -0.091 0.000 1.290 33 W CB -0.366 28.973 29.460 -0.201 0.000 1.152 33 W HN 0.232 nan 8.180 nan 0.000 0.489 34 A N 0.378 123.298 122.820 0.167 0.000 1.978 34 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 34 A C 2.165 179.784 177.584 0.059 0.000 1.170 34 A CA 1.876 53.931 52.037 0.029 0.000 0.636 34 A CB -1.652 17.388 19.000 0.067 0.000 0.810 34 A HN 0.434 nan 8.150 nan 0.000 0.448 35 G N -1.410 107.418 108.800 0.046 0.000 2.509 35 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 35 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 35 G C 1.287 176.185 174.900 -0.003 0.000 1.124 35 G CA 1.125 46.242 45.100 0.028 0.000 0.776 35 G HN 0.537 nan 8.290 nan 0.000 0.547 36 C N -0.123 119.142 119.300 -0.059 0.000 2.456 36 C HA 0.311 4.771 4.460 -0.000 0.000 0.279 36 C C 0.749 175.581 174.990 -0.263 0.000 1.427 36 C CA -0.652 58.254 59.018 -0.187 0.000 1.778 36 C CB -1.256 26.290 27.740 -0.323 0.000 1.842 36 C HN 0.234 nan 8.230 nan 0.000 0.531 37 F N 1.049 120.878 119.950 -0.201 0.000 2.450 37 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 37 F C 1.254 177.006 175.800 -0.079 0.000 1.068 37 F CA -0.688 57.223 58.000 -0.149 0.000 1.007 37 F CB 0.363 39.245 39.000 -0.197 0.000 1.251 37 F HN -0.072 nan 8.300 nan 0.000 0.492 38 T N -2.164 112.486 114.554 0.159 0.000 2.802 38 T HA 0.072 4.422 4.350 -0.000 0.000 0.305 38 T C 1.019 175.771 174.700 0.088 0.000 1.053 38 T CA -0.419 61.738 62.100 0.094 0.000 1.058 38 T CB 0.809 69.727 68.868 0.083 0.000 0.988 38 T HN 0.660 nan 8.240 nan 0.000 0.539 39 E N 0.365 120.596 120.200 0.051 0.000 2.118 39 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 39 E C 0.842 177.463 176.600 0.035 0.000 0.992 39 E CA 1.523 57.944 56.400 0.035 0.000 0.804 39 E CB -0.259 29.455 29.700 0.023 0.000 0.741 39 E HN 0.702 nan 8.360 nan 0.000 0.458 40 D N -0.020 120.409 120.400 0.048 0.000 2.615 40 D HA 0.191 4.831 4.640 -0.000 0.000 0.236 40 D C 0.067 176.417 176.300 0.082 0.000 1.233 40 D CA 0.224 54.256 54.000 0.052 0.000 0.829 40 D CB 0.114 40.945 40.800 0.052 0.000 1.024 40 D HN 0.148 nan 8.370 nan 0.000 0.490 41 G N 0.299 109.158 108.800 0.099 0.000 2.606 41 G HA2 0.514 4.474 3.960 -0.000 0.000 0.252 41 G HA3 0.514 4.474 3.960 -0.000 0.000 0.252 41 G C -0.388 174.547 174.900 0.058 0.000 1.206 41 G CA -0.236 44.969 45.100 0.175 0.000 0.861 41 G HN 0.219 nan 8.290 nan 0.000 0.561 42 A N -0.208 122.661 122.820 0.082 0.000 2.498 42 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 42 A C -1.712 175.810 177.584 -0.103 0.000 1.075 42 A CA -0.598 51.371 52.037 -0.112 0.000 0.714 42 A CB 1.847 20.789 19.000 -0.098 0.000 1.299 42 A HN 0.990 nan 8.150 nan 0.000 0.407 43 F N 0.989 120.791 119.950 -0.248 0.000 2.493 43 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 43 F C -0.192 175.592 175.800 -0.027 0.000 1.126 43 F CA -0.731 57.247 58.000 -0.036 0.000 0.937 43 F CB 1.659 40.744 39.000 0.143 0.000 1.146 43 F HN 0.684 nan 8.300 nan 0.000 0.442 44 E N 7.021 126.955 120.200 -0.443 0.000 2.187 44 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 44 E C -1.915 174.486 176.600 -0.333 0.000 0.896 44 E CA -0.697 55.506 56.400 -0.329 0.000 0.766 44 E CB 1.614 31.284 29.700 -0.050 0.000 1.142 44 E HN 0.522 nan 8.360 nan 0.000 0.408 45 F N 1.450 121.176 119.950 -0.374 0.000 2.628 45 F HA 0.368 4.895 4.527 -0.000 0.000 0.309 45 F C -0.436 175.373 175.800 0.014 0.000 1.108 45 F CA -1.105 56.779 58.000 -0.192 0.000 0.971 45 F CB 1.170 40.019 39.000 -0.251 0.000 1.279 45 F HN 0.523 nan 8.300 nan 0.000 0.441 46 D N 2.355 122.832 120.400 0.127 0.000 2.751 46 D HA -0.057 4.583 4.640 -0.000 0.000 0.233 46 D C 1.232 177.555 176.300 0.039 0.000 1.149 46 D CA 2.413 56.480 54.000 0.111 0.000 0.682 46 D CB -1.084 39.842 40.800 0.209 0.000 1.068 46 D HN 1.907 nan 8.370 nan 0.000 0.429 47 G N -2.385 106.370 108.800 -0.075 0.000 2.179 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 47 G C 0.049 174.636 174.900 -0.522 0.000 0.977 47 G CA 0.254 45.209 45.100 -0.241 0.000 0.641 47 G HN 0.329 nan 8.290 nan 0.000 0.533 48 W N -0.661 120.464 121.300 -0.292 0.000 2.736 48 W HA 0.663 5.323 4.660 -0.000 0.000 0.335 48 W C -0.197 176.128 176.519 -0.322 0.000 1.059 48 W CA -0.994 56.161 57.345 -0.316 0.000 1.226 48 W CB 2.128 31.321 29.460 -0.445 0.000 1.416 48 W HN 0.181 nan 8.180 nan 0.000 0.505 49 V N 4.899 124.824 119.914 0.017 0.000 2.444 49 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 49 V C -0.262 175.853 176.094 0.034 0.000 1.022 49 V CA -1.004 61.290 62.300 -0.009 0.000 0.850 49 V CB 1.257 33.109 31.823 0.049 0.000 0.992 49 V HN 0.376 nan 8.190 nan 0.000 0.426 50 I N 4.978 125.551 120.570 0.005 0.000 2.321 50 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 50 I C 0.059 176.173 176.117 -0.005 0.000 0.998 50 I CA -0.415 60.907 61.300 0.037 0.000 1.227 50 I CB 1.388 39.433 38.000 0.074 0.000 1.368 50 I HN 0.590 nan 8.210 nan 0.000 0.466 51 R N 5.252 125.758 120.500 0.011 0.000 2.534 51 R HA 0.782 5.122 4.340 -0.000 0.000 0.301 51 R C -0.436 175.855 176.300 -0.014 0.000 0.961 51 R CA -0.047 56.051 56.100 -0.002 0.000 0.871 51 R CB 1.776 32.102 30.300 0.044 0.000 1.170 51 R HN 0.840 nan 8.270 nan 0.000 0.446 52 G N 2.685 111.458 108.800 -0.045 0.000 2.721 52 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 52 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 52 G C 0.064 174.928 174.900 -0.060 0.000 1.236 52 G CA -0.182 44.899 45.100 -0.031 0.000 0.786 52 G HN 0.709 nan 8.290 nan 0.000 0.616 53 R N 1.802 122.277 120.500 -0.041 0.000 2.103 53 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 53 R C -0.230 176.071 176.300 0.002 0.000 1.142 53 R CA 2.287 58.366 56.100 -0.036 0.000 0.960 53 R CB -0.722 29.576 30.300 -0.003 0.000 0.858 53 R HN 0.485 nan 8.270 nan 0.000 0.439 54 P HA -0.149 nan 4.420 nan 0.000 0.215 54 P C 0.955 178.287 177.300 0.053 0.000 1.157 54 P CA 1.821 64.942 63.100 0.034 0.000 0.868 54 P CB -0.030 31.688 31.700 0.030 0.000 0.788 55 A N -0.954 121.896 122.820 0.050 0.000 1.969 55 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 55 A C 2.190 179.857 177.584 0.139 0.000 1.169 55 A CA 1.285 53.373 52.037 0.085 0.000 0.635 55 A CB -1.618 17.424 19.000 0.070 0.000 0.810 55 A HN 0.108 nan 8.150 nan 0.000 0.445 56 L N -1.261 120.014 121.223 0.087 0.000 2.056 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 56 L C 2.720 179.794 176.870 0.340 0.000 1.078 56 L CA 1.627 56.576 54.840 0.183 0.000 0.749 56 L CB -0.411 41.520 42.059 -0.213 0.000 0.901 56 L HN 0.396 nan 8.230 nan 0.000 0.433 57 R N 0.067 120.682 120.500 0.191 0.000 2.091 57 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 57 R C 2.272 178.646 176.300 0.123 0.000 1.136 57 R CA 1.333 57.531 56.100 0.164 0.000 0.959 57 R CB -0.018 30.341 30.300 0.099 0.000 0.856 57 R HN 0.305 nan 8.270 nan 0.000 0.437 58 E N -0.563 119.710 120.200 0.121 0.000 2.110 58 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 58 E C 1.682 178.344 176.600 0.104 0.000 0.988 58 E CA 1.108 57.563 56.400 0.092 0.000 0.804 58 E CB -0.284 29.474 29.700 0.096 0.000 0.745 58 E HN 0.436 nan 8.360 nan 0.000 0.458 59 Y N 1.494 121.843 120.300 0.081 0.000 2.145 59 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 59 Y C 2.318 178.185 175.900 -0.056 0.000 1.145 59 Y CA 1.644 59.790 58.100 0.077 0.000 1.148 59 Y CB -0.451 38.125 38.460 0.194 0.000 0.981 59 Y HN -0.007 nan 8.280 nan 0.000 0.507 60 A N 0.216 122.916 122.820 -0.199 0.000 1.908 60 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 60 A C 1.887 179.299 177.584 -0.287 0.000 1.181 60 A CA 2.118 53.877 52.037 -0.464 0.000 0.627 60 A CB -0.869 17.947 19.000 -0.308 0.000 0.818 60 A HN 0.568 nan 8.150 nan 0.000 0.445 61 D N 0.007 120.318 120.400 -0.148 0.000 2.144 61 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 61 D C 2.221 178.442 176.300 -0.132 0.000 0.978 61 D CA 1.452 55.389 54.000 -0.105 0.000 0.833 61 D CB -0.469 40.302 40.800 -0.049 0.000 0.961 61 D HN 0.433 nan 8.370 nan 0.000 0.470 62 A N 0.627 123.350 122.820 -0.161 0.000 1.902 62 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 62 A C 2.104 179.551 177.584 -0.229 0.000 1.181 62 A CA 1.605 53.541 52.037 -0.168 0.000 0.623 62 A CB -0.875 18.046 19.000 -0.132 0.000 0.818 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N 0.286 119.068 119.070 -0.480 0.000 2.319 63 H HA -0.109 4.447 4.556 0.000 0.000 0.299 63 H C 2.267 177.425 175.328 -0.284 0.000 1.092 63 H CA 1.873 57.651 56.048 -0.450 0.000 1.302 63 H CB -0.318 29.035 29.762 -0.682 0.000 1.373 63 H HN 0.393 nan 8.280 nan 0.000 0.497 64 A N 1.399 124.156 122.820 -0.106 0.000 2.024 64 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 64 A C 2.587 180.089 177.584 -0.137 0.000 1.164 64 A CA 1.489 53.469 52.037 -0.094 0.000 0.643 64 A CB -0.540 18.412 19.000 -0.081 0.000 0.806 64 A HN 0.465 nan 8.150 nan 0.000 0.451 65 R N -0.985 119.417 120.500 -0.163 0.000 2.189 65 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 65 R C 1.551 177.727 176.300 -0.208 0.000 1.074 65 R CA 1.505 57.505 56.100 -0.166 0.000 0.991 65 R CB -0.121 30.081 30.300 -0.164 0.000 0.883 65 R HN 0.645 nan 8.270 nan 0.000 0.457 66 V N -4.511 115.250 119.914 -0.255 0.000 3.451 66 V HA 0.293 4.413 4.120 -0.000 0.000 0.288 66 V C 0.141 176.091 176.094 -0.239 0.000 1.502 66 V CA -0.376 61.763 62.300 -0.267 0.000 1.026 66 V CB 1.041 32.662 31.823 -0.337 0.000 0.840 66 V HN -0.204 nan 8.190 nan 0.000 0.437 67 V N 2.651 122.385 119.914 -0.301 0.000 2.540 67 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 67 V C -0.571 175.438 176.094 -0.142 0.000 1.035 67 V CA -0.558 61.572 62.300 -0.284 0.000 0.873 67 V CB 1.871 33.322 31.823 -0.620 0.000 0.992 67 V HN 0.392 nan 8.190 nan 0.000 0.428 68 R N 2.628 123.092 120.500 -0.061 0.000 2.561 68 R HA 0.878 5.218 4.340 -0.000 0.000 0.297 68 R C 0.041 176.368 176.300 0.045 0.000 0.969 68 R CA -0.295 55.809 56.100 0.006 0.000 0.879 68 R CB 1.959 32.268 30.300 0.015 0.000 1.178 68 R HN 1.059 nan 8.270 nan 0.000 0.445 69 G N 1.443 110.284 108.800 0.068 0.000 2.327 69 G HA2 0.208 4.168 3.960 -0.000 0.000 0.291 69 G HA3 0.208 4.168 3.960 -0.000 0.000 0.291 69 G C -1.659 173.278 174.900 0.062 0.000 1.290 69 G CA -0.805 44.330 45.100 0.058 0.000 0.857 69 G HN 0.214 nan 8.290 nan 0.000 0.520 70 R N -0.166 120.341 120.500 0.012 0.000 2.599 70 R HA 0.548 4.888 4.340 -0.000 0.000 0.295 70 R C -1.183 175.116 176.300 -0.003 0.000 0.963 70 R CA -0.793 55.336 56.100 0.047 0.000 0.883 70 R CB 1.182 31.485 30.300 0.005 0.000 1.171 70 R HN 0.671 nan 8.270 nan 0.000 0.450 71 H N 2.214 121.337 119.070 0.089 0.000 2.552 71 H HA 0.384 4.940 4.556 0.000 0.000 0.311 71 H C -0.192 175.217 175.328 0.134 0.000 1.071 71 H CA -0.146 55.987 56.048 0.141 0.000 1.307 71 H CB 0.909 30.795 29.762 0.208 0.000 1.416 71 H HN 0.146 nan 8.280 nan 0.000 0.464 72 L N 3.569 124.903 121.223 0.185 0.000 2.307 72 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 72 L C -0.126 176.854 176.870 0.183 0.000 1.023 72 L CA -0.511 54.416 54.840 0.145 0.000 0.810 72 L CB 1.533 43.635 42.059 0.072 0.000 1.231 72 L HN 0.587 nan 8.230 nan 0.000 0.423 73 T N 1.287 115.951 114.554 0.184 0.000 2.812 73 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 73 T C 0.016 174.794 174.700 0.129 0.000 0.990 73 T CA -0.544 61.678 62.100 0.203 0.000 0.960 73 T CB 1.778 70.793 68.868 0.245 0.000 0.948 73 T HN 0.800 nan 8.240 nan 0.000 0.438 74 T N -0.938 113.683 114.554 0.112 0.000 2.778 74 T HA 0.571 4.921 4.350 -0.000 0.000 0.293 74 T C -1.321 173.430 174.700 0.084 0.000 1.144 74 T CA -0.859 61.290 62.100 0.081 0.000 1.010 74 T CB 1.281 70.181 68.868 0.055 0.000 1.325 74 T HN 0.412 nan 8.240 nan 0.000 0.515 75 D N -0.113 120.329 120.400 0.069 0.000 2.723 75 D HA -0.102 4.538 4.640 -0.000 0.000 0.236 75 D C -0.641 175.712 176.300 0.088 0.000 1.138 75 D CA 0.344 54.382 54.000 0.063 0.000 0.676 75 D CB -1.774 39.051 40.800 0.041 0.000 1.069 75 D HN 0.484 nan 8.370 nan 0.000 0.430 76 L N 0.188 121.491 121.223 0.133 0.000 2.410 76 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 76 L C 0.409 177.400 176.870 0.202 0.000 1.152 76 L CA 0.132 55.110 54.840 0.231 0.000 0.855 76 L CB 0.587 42.814 42.059 0.280 0.000 1.129 76 L HN 0.200 nan 8.230 nan 0.000 0.463 77 L N 5.223 126.495 121.223 0.082 0.000 2.518 77 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 77 L C -1.478 175.225 176.870 -0.277 0.000 0.982 77 L CA -0.091 54.743 54.840 -0.011 0.000 0.873 77 L CB 0.723 42.755 42.059 -0.044 0.000 1.198 77 L HN 0.332 nan 8.230 nan 0.000 0.427 78 Y N 0.947 121.197 120.300 -0.083 0.000 2.485 78 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 78 Y C 0.094 175.891 175.900 -0.171 0.000 0.998 78 Y CA -0.714 57.303 58.100 -0.138 0.000 1.059 78 Y CB 2.291 40.629 38.460 -0.204 0.000 1.234 78 Y HN 0.323 nan 8.280 nan 0.000 0.461 79 E N 1.567 121.743 120.200 -0.040 0.000 2.113 79 E HA 0.506 4.856 4.350 -0.000 0.000 0.273 79 E C -1.051 175.514 176.600 -0.059 0.000 0.924 79 E CA -0.712 55.643 56.400 -0.076 0.000 0.764 79 E CB 1.661 31.322 29.700 -0.065 0.000 1.104 79 E HN 0.436 nan 8.360 nan 0.000 0.406 80 V N 2.598 122.451 119.914 -0.102 0.000 2.439 80 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 80 V C -0.071 176.024 176.094 0.002 0.000 1.039 80 V CA -0.556 61.709 62.300 -0.058 0.000 0.913 80 V CB 1.655 33.410 31.823 -0.113 0.000 0.983 80 V HN 0.688 nan 8.190 nan 0.000 0.460 81 D N 3.516 123.960 120.400 0.073 0.000 2.378 81 D HA 0.502 5.142 4.640 -0.000 0.000 0.265 81 D C 0.650 177.005 176.300 0.091 0.000 1.229 81 D CA 0.848 54.882 54.000 0.057 0.000 0.914 81 D CB 0.983 41.805 40.800 0.037 0.000 1.140 81 D HN 0.770 nan 8.370 nan 0.000 0.516 82 G N 4.277 113.131 108.800 0.090 0.000 2.574 82 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 82 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 82 G C 0.546 175.512 174.900 0.110 0.000 1.166 82 G CA 0.584 45.729 45.100 0.075 0.000 0.971 82 G HN 0.559 nan 8.290 nan 0.000 0.542 83 D N 0.958 121.369 120.400 0.018 0.000 2.388 83 D HA 0.369 5.009 4.640 -0.000 0.000 0.221 83 D C 0.933 177.213 176.300 -0.033 0.000 1.133 83 D CA 0.757 54.672 54.000 -0.142 0.000 0.831 83 D CB -0.199 40.479 40.800 -0.203 0.000 0.962 83 D HN 1.378 nan 8.370 nan 0.000 0.502 84 V N -3.538 116.504 119.914 0.212 0.000 2.914 84 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 84 V C -0.792 175.535 176.094 0.388 0.000 1.084 84 V CA -1.045 61.442 62.300 0.312 0.000 0.963 84 V CB 1.607 33.520 31.823 0.149 0.000 1.025 84 V HN 0.254 nan 8.190 nan 0.000 0.432 85 A N 2.244 125.251 122.820 0.312 0.000 2.539 85 A HA 0.995 5.315 4.320 -0.000 0.000 0.296 85 A C -0.246 177.409 177.584 0.118 0.000 1.073 85 A CA -0.109 51.988 52.037 0.100 0.000 0.700 85 A CB 2.030 20.913 19.000 -0.195 0.000 1.296 85 A HN 1.933 nan 8.150 nan 0.000 0.405 86 T N -1.116 113.489 114.554 0.085 0.000 2.876 86 T HA 0.901 5.251 4.350 -0.000 0.000 0.289 86 T C -0.031 174.626 174.700 -0.072 0.000 1.014 86 T CA -0.071 62.056 62.100 0.046 0.000 0.986 86 T CB 1.730 70.602 68.868 0.006 0.000 1.021 86 T HN 2.252 nan 8.240 nan 0.000 0.458 87 G N 1.363 110.000 108.800 -0.272 0.000 2.488 87 G HA2 0.652 4.612 3.960 -0.000 0.000 0.301 87 G HA3 0.652 4.612 3.960 -0.000 0.000 0.301 87 G C -1.966 172.508 174.900 -0.711 0.000 1.339 87 G CA -1.167 43.423 45.100 -0.850 0.000 0.803 87 G HN 0.824 nan 8.290 nan 0.000 0.482 88 R N -0.897 119.139 120.500 -0.773 0.000 2.771 88 R HA 0.812 5.152 4.340 -0.000 0.000 0.274 88 R C -0.799 175.388 176.300 -0.189 0.000 0.987 88 R CA -0.612 55.304 56.100 -0.307 0.000 0.908 88 R CB 2.428 32.630 30.300 -0.164 0.000 1.213 88 R HN 0.973 nan 8.270 nan 0.000 0.468 89 S N -0.192 115.531 115.700 0.037 0.000 2.565 89 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 89 S C -1.128 173.524 174.600 0.086 0.000 1.153 89 S CA -1.107 57.165 58.200 0.121 0.000 0.835 89 S CB 1.745 65.103 63.200 0.264 0.000 1.122 89 S HN 0.706 nan 8.310 nan 0.000 0.462 90 A N 1.041 123.894 122.820 0.056 0.000 2.363 90 A HA 0.743 5.063 4.320 -0.000 0.000 0.270 90 A C 0.240 177.805 177.584 -0.032 0.000 1.121 90 A CA -0.371 51.662 52.037 -0.006 0.000 0.800 90 A CB 0.466 19.471 19.000 0.008 0.000 1.052 90 A HN 1.239 nan 8.150 nan 0.000 0.493 91 S N 1.665 117.268 115.700 -0.162 0.000 2.552 91 S HA 0.611 5.081 4.470 -0.000 0.000 0.314 91 S C -1.035 173.517 174.600 -0.080 0.000 1.099 91 S CA -0.459 57.627 58.200 -0.191 0.000 1.070 91 S CB 0.673 63.512 63.200 -0.601 0.000 0.998 91 S HN 0.786 nan 8.310 nan 0.000 0.474 92 V N 5.420 125.327 119.914 -0.012 0.000 2.638 92 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 92 V C -0.819 175.258 176.094 -0.029 0.000 1.052 92 V CA -0.637 61.652 62.300 -0.018 0.000 0.885 92 V CB 2.044 33.861 31.823 -0.009 0.000 0.999 92 V HN 0.747 nan 8.190 nan 0.000 0.424 93 V N 3.639 123.512 119.914 -0.069 0.000 2.444 93 V HA 0.586 4.706 4.120 -0.000 0.000 0.294 93 V C 0.320 176.352 176.094 -0.104 0.000 1.022 93 V CA -0.479 61.721 62.300 -0.166 0.000 0.850 93 V CB 2.065 33.711 31.823 -0.295 0.000 0.992 93 V HN 1.013 nan 8.190 nan 0.000 0.426 94 T N 2.687 117.188 114.554 -0.089 0.000 2.927 94 T HA 0.839 5.189 4.350 -0.000 0.000 0.281 94 T C -0.828 173.870 174.700 -0.003 0.000 0.998 94 T CA -0.705 61.378 62.100 -0.027 0.000 1.019 94 T CB 1.931 70.781 68.868 -0.030 0.000 1.061 94 T HN 0.478 nan 8.240 nan 0.000 0.518 95 L N 0.983 122.245 121.223 0.065 0.000 2.464 95 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 95 L C -0.504 176.455 176.870 0.148 0.000 0.965 95 L CA -0.776 54.106 54.840 0.069 0.000 0.833 95 L CB 1.666 43.737 42.059 0.020 0.000 1.296 95 L HN 1.070 nan 8.230 nan 0.000 0.405 96 A N 2.800 125.702 122.820 0.138 0.000 2.354 96 A HA 0.658 4.978 4.320 -0.000 0.000 0.281 96 A C 0.122 177.677 177.584 -0.047 0.000 1.174 96 A CA 0.418 52.490 52.037 0.058 0.000 0.828 96 A CB -0.195 18.854 19.000 0.081 0.000 1.099 96 A HN 0.844 nan 8.150 nan 0.000 0.516 97 T N -1.281 113.206 114.554 -0.112 0.000 2.916 97 T HA 0.617 4.966 4.350 -0.000 0.000 0.292 97 T C 0.972 175.603 174.700 -0.115 0.000 1.064 97 T CA -0.016 62.033 62.100 -0.085 0.000 1.011 97 T CB 1.537 70.374 68.868 -0.052 0.000 1.152 97 T HN 1.196 nan 8.240 nan 0.000 0.510 98 A N 0.657 123.429 122.820 -0.080 0.000 2.076 98 A HA 0.307 4.627 4.320 -0.000 0.000 0.220 98 A C 2.178 179.714 177.584 -0.081 0.000 1.160 98 A CA 1.547 53.537 52.037 -0.078 0.000 0.653 98 A CB -1.170 17.799 19.000 -0.053 0.000 0.801 98 A HN 1.362 nan 8.150 nan 0.000 0.455 99 A N -1.570 121.205 122.820 -0.075 0.000 2.345 99 A HA 0.517 4.837 4.320 -0.000 0.000 0.225 99 A C 1.176 178.709 177.584 -0.085 0.000 1.243 99 A CA 1.017 53.015 52.037 -0.064 0.000 0.875 99 A CB -0.847 18.129 19.000 -0.039 0.000 0.929 99 A HN 2.016 nan 8.150 nan 0.000 0.502 100 G N -1.558 107.152 108.800 -0.149 0.000 2.434 100 G HA2 0.003 3.963 3.960 -0.000 0.000 0.671 100 G HA3 0.003 3.963 3.960 -0.000 0.000 0.671 100 G C -0.823 173.941 174.900 -0.227 0.000 1.280 100 G CA -0.847 44.121 45.100 -0.220 0.000 0.975 100 G HN 0.266 nan 8.290 nan 0.000 0.510 101 Y N 1.413 121.709 120.300 -0.008 0.000 2.377 101 Y HA 0.580 5.130 4.550 0.000 0.000 0.330 101 Y C 1.052 176.947 175.900 -0.010 0.000 1.108 101 Y CA 0.072 58.167 58.100 -0.010 0.000 1.308 101 Y CB 1.166 39.622 38.460 -0.007 0.000 1.216 101 Y HN 0.381 nan 8.280 nan 0.000 0.518 102 K N 3.072 123.559 120.400 0.145 0.000 2.400 102 K HA 0.525 4.845 4.320 -0.000 0.000 0.246 102 K C -0.894 175.741 176.600 0.059 0.000 0.995 102 K CA -0.946 55.387 56.287 0.076 0.000 0.840 102 K CB 2.083 34.605 32.500 0.038 0.000 1.293 102 K HN 0.563 nan 8.250 nan 0.000 0.445 103 I N 2.744 123.334 120.570 0.034 0.000 2.322 103 I HA 0.024 4.194 4.170 -0.000 0.000 0.292 103 I C 1.433 177.557 176.117 0.011 0.000 1.060 103 I CA -0.261 61.048 61.300 0.015 0.000 1.309 103 I CB 0.664 38.671 38.000 0.011 0.000 1.415 103 I HN 0.385 nan 8.210 nan 0.000 0.492 104 L N 6.805 128.028 121.223 -0.001 0.000 2.095 104 L HA 0.364 4.704 4.340 -0.000 0.000 0.204 104 L C 0.854 177.728 176.870 0.007 0.000 1.080 104 L CA 1.218 56.058 54.840 0.000 0.000 0.759 104 L CB -0.102 41.948 42.059 -0.015 0.000 0.914 104 L HN 0.595 nan 8.230 nan 0.000 0.439 105 G N -1.721 107.075 108.800 -0.007 0.000 2.696 105 G HA2 0.516 4.476 3.960 -0.000 0.000 0.295 105 G HA3 0.516 4.476 3.960 -0.000 0.000 0.295 105 G C -1.760 173.134 174.900 -0.010 0.000 1.398 105 G CA -0.005 45.098 45.100 0.004 0.000 0.920 105 G HN 0.089 nan 8.290 nan 0.000 0.492 106 S N -0.459 115.238 115.700 -0.005 0.000 2.614 106 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 106 S C 0.021 174.605 174.600 -0.025 0.000 1.161 106 S CA 0.523 58.712 58.200 -0.020 0.000 0.969 106 S CB 1.192 64.388 63.200 -0.008 0.000 1.059 106 S HN 2.214 nan 8.310 nan 0.000 0.482 107 G N 2.483 111.246 108.800 -0.062 0.000 2.348 107 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 107 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 107 G C -1.980 172.844 174.900 -0.126 0.000 1.258 107 G CA -0.565 44.495 45.100 -0.067 0.000 0.868 107 G HN 0.731 nan 8.290 nan 0.000 0.488 108 E N -0.595 119.539 120.200 -0.110 0.000 2.248 108 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 108 E C -1.450 175.109 176.600 -0.069 0.000 0.877 108 E CA -0.728 55.614 56.400 -0.096 0.000 0.759 108 E CB 1.763 31.451 29.700 -0.019 0.000 1.182 108 E HN 0.443 nan 8.360 nan 0.000 0.418 109 Y N 2.168 122.513 120.300 0.075 0.000 2.313 109 Y HA 0.219 4.769 4.550 0.000 0.000 0.332 109 Y C 0.225 176.152 175.900 0.045 0.000 1.071 109 Y CA -0.591 57.560 58.100 0.085 0.000 1.169 109 Y CB 1.354 39.850 38.460 0.060 0.000 1.192 109 Y HN 0.317 nan 8.280 nan 0.000 0.487 110 Q N 3.549 123.495 119.800 0.244 0.000 2.341 110 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 110 Q C -1.542 174.562 176.000 0.173 0.000 1.013 110 Q CA -0.879 55.006 55.803 0.136 0.000 0.798 110 Q CB 1.853 30.659 28.738 0.114 0.000 1.253 110 Q HN 0.573 nan 8.270 nan 0.000 0.457 111 D N 1.844 122.316 120.400 0.119 0.000 2.342 111 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 111 D C -0.807 175.582 176.300 0.149 0.000 1.019 111 D CA -0.580 53.513 54.000 0.154 0.000 0.864 111 D CB 1.918 42.836 40.800 0.196 0.000 1.315 111 D HN 0.276 nan 8.370 nan 0.000 0.468 112 R N 2.173 122.778 120.500 0.176 0.000 2.409 112 R HA 0.536 4.876 4.340 -0.000 0.000 0.313 112 R C -1.167 175.230 176.300 0.161 0.000 0.953 112 R CA -0.511 55.684 56.100 0.159 0.000 0.849 112 R CB 0.601 30.990 30.300 0.149 0.000 1.171 112 R HN 0.362 nan 8.270 nan 0.000 0.458 113 L N 5.505 126.834 121.223 0.177 0.000 2.333 113 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 113 L C -0.348 176.724 176.870 0.337 0.000 1.010 113 L CA -1.110 53.865 54.840 0.226 0.000 0.818 113 L CB 2.133 44.309 42.059 0.196 0.000 1.306 113 L HN 0.547 nan 8.230 nan 0.000 0.430 114 I N 1.529 122.264 120.570 0.276 0.000 2.647 114 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 114 I C -0.542 175.485 176.117 -0.150 0.000 1.078 114 I CA -0.677 60.681 61.300 0.097 0.000 1.048 114 I CB 2.587 40.605 38.000 0.029 0.000 1.239 114 I HN 0.503 nan 8.210 nan 0.000 0.421 115 K N 6.033 126.065 120.400 -0.613 0.000 2.263 115 K HA 0.506 4.826 4.320 -0.000 0.000 0.272 115 K C -1.193 175.121 176.600 -0.478 0.000 1.033 115 K CA -0.413 55.307 56.287 -0.946 0.000 0.884 115 K CB 0.989 32.461 32.500 -1.714 0.000 1.107 115 K HN 0.582 nan 8.250 nan 0.000 0.460 116 Q N 2.680 122.282 119.800 -0.330 0.000 2.359 116 Q HA 0.187 4.527 4.340 -0.000 0.000 0.274 116 Q C -1.126 174.773 176.000 -0.168 0.000 1.074 116 Q CA -0.959 54.724 55.803 -0.200 0.000 0.810 116 Q CB 1.926 30.588 28.738 -0.126 0.000 1.342 116 Q HN 0.628 nan 8.270 nan 0.000 0.427 117 D N 1.081 121.403 120.400 -0.130 0.000 2.701 117 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 117 D C 0.755 176.989 176.300 -0.110 0.000 1.155 117 D CA 1.864 55.805 54.000 -0.098 0.000 0.649 117 D CB -1.163 39.596 40.800 -0.069 0.000 1.050 117 D HN 1.109 nan 8.370 nan 0.000 0.425 118 G N -1.505 107.202 108.800 -0.155 0.000 2.155 118 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 118 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 118 G C 0.089 174.890 174.900 -0.164 0.000 0.983 118 G CA 0.695 45.704 45.100 -0.153 0.000 0.676 118 G HN 0.577 nan 8.290 nan 0.000 0.528 119 Q N -1.594 118.081 119.800 -0.208 0.000 2.323 119 Q HA 0.533 4.873 4.340 -0.000 0.000 0.271 119 Q C -0.420 175.443 176.000 -0.229 0.000 1.048 119 Q CA -0.903 54.813 55.803 -0.144 0.000 0.792 119 Q CB 1.333 30.030 28.738 -0.069 0.000 1.280 119 Q HN 0.456 nan 8.270 nan 0.000 0.441 120 W N 1.785 123.045 121.300 -0.065 0.000 2.238 120 W HA 0.536 5.196 4.660 0.000 0.000 0.321 120 W C 1.021 177.479 176.519 -0.102 0.000 1.293 120 W CA -0.130 57.164 57.345 -0.086 0.000 1.204 120 W CB 0.646 30.038 29.460 -0.113 0.000 1.167 120 W HN 0.422 nan 8.180 nan 0.000 0.553 121 R N 2.193 122.777 120.500 0.140 0.000 2.799 121 R HA 0.532 4.872 4.340 -0.000 0.000 0.270 121 R C -1.098 175.202 176.300 -0.000 0.000 1.010 121 R CA -1.377 54.733 56.100 0.017 0.000 0.916 121 R CB 1.860 32.157 30.300 -0.004 0.000 1.228 121 R HN 0.356 nan 8.270 nan 0.000 0.469 122 I N 1.923 122.400 120.570 -0.156 0.000 2.337 122 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 122 I C 1.124 177.256 176.117 0.026 0.000 1.046 122 I CA 0.125 61.312 61.300 -0.188 0.000 1.324 122 I CB 1.553 39.152 38.000 -0.668 0.000 1.409 122 I HN 0.817 nan 8.210 nan 0.000 0.494 123 A N 6.467 129.355 122.820 0.115 0.000 1.930 123 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 123 A C 0.390 178.157 177.584 0.304 0.000 1.176 123 A CA 1.194 53.347 52.037 0.193 0.000 0.632 123 A CB 0.125 19.226 19.000 0.168 0.000 0.819 123 A HN 0.656 nan 8.150 nan 0.000 0.445 124 Y N -1.371 119.016 120.300 0.144 0.000 2.390 124 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 124 Y C -0.623 175.380 175.900 0.171 0.000 1.151 124 Y CA -0.863 57.345 58.100 0.180 0.000 1.053 124 Y CB 1.268 39.803 38.460 0.125 0.000 1.277 124 Y HN 0.234 nan 8.280 nan 0.000 0.432 125 R N 5.639 126.195 120.500 0.093 0.000 2.476 125 R HA 0.560 4.900 4.340 -0.000 0.000 0.305 125 R C -1.625 174.825 176.300 0.249 0.000 0.965 125 R CA -0.872 55.354 56.100 0.210 0.000 0.867 125 R CB 1.287 31.675 30.300 0.147 0.000 1.176 125 R HN 0.804 nan 8.270 nan 0.000 0.447 126 R N 4.791 125.484 120.500 0.322 0.000 2.295 126 R HA 0.299 4.639 4.340 -0.000 0.000 0.324 126 R C -1.298 175.204 176.300 0.337 0.000 0.968 126 R CA -0.743 55.525 56.100 0.281 0.000 0.837 126 R CB 1.034 31.516 30.300 0.304 0.000 1.133 126 R HN 0.489 nan 8.270 nan 0.000 0.450 127 L N 3.867 125.280 121.223 0.316 0.000 2.275 127 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 127 L C -0.455 176.525 176.870 0.183 0.000 1.046 127 L CA 0.123 55.155 54.840 0.320 0.000 0.805 127 L CB 1.245 43.570 42.059 0.443 0.000 1.193 127 L HN 0.751 nan 8.230 nan 0.000 0.426 128 R N 4.067 124.637 120.500 0.117 0.000 2.288 128 R HA 0.503 4.843 4.340 -0.000 0.000 0.326 128 R C -0.466 175.868 176.300 0.056 0.000 0.959 128 R CA -0.436 55.715 56.100 0.085 0.000 0.834 128 R CB -0.049 30.289 30.300 0.062 0.000 1.157 128 R HN 0.870 nan 8.270 nan 0.000 0.470 129 N N 1.807 120.551 118.700 0.074 0.000 2.524 129 N HA 0.116 4.856 4.740 -0.000 0.000 0.283 129 N C -1.034 174.500 175.510 0.040 0.000 1.142 129 N CA -0.618 52.465 53.050 0.055 0.000 0.984 129 N CB 0.984 39.521 38.487 0.083 0.000 1.155 129 N HN 0.630 nan 8.380 nan 0.000 0.467 130 D N 1.533 121.947 120.400 0.024 0.000 2.389 130 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 130 D C 0.703 177.019 176.300 0.026 0.000 1.128 130 D CA 0.452 54.464 54.000 0.019 0.000 0.884 130 D CB 0.844 41.650 40.800 0.010 0.000 1.194 130 D HN 0.511 nan 8.370 nan 0.000 0.441 131 R N 1.227 121.742 120.500 0.024 0.000 2.923 131 R HA 0.514 4.854 4.340 -0.000 0.000 0.252 131 R C -0.384 175.928 176.300 0.020 0.000 1.130 131 R CA -0.796 55.319 56.100 0.026 0.000 1.043 131 R CB 0.057 30.373 30.300 0.028 0.000 1.205 131 R HN 0.360 nan 8.270 nan 0.000 0.495 132 L N 1.405 122.640 121.223 0.020 0.000 2.462 132 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 132 L C 2.095 178.974 176.870 0.014 0.000 1.166 132 L CA 0.651 55.501 54.840 0.016 0.000 0.880 132 L CB 1.384 43.453 42.059 0.016 0.000 1.142 132 L HN 0.667 nan 8.230 nan 0.000 0.473 133 V N 2.938 122.859 119.914 0.011 0.000 2.332 133 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 133 V C 2.074 178.174 176.094 0.009 0.000 1.055 133 V CA 2.316 64.622 62.300 0.009 0.000 1.038 133 V CB 0.052 31.879 31.823 0.008 0.000 0.651 133 V HN 1.103 nan 8.190 nan 0.000 0.450 134 S N -0.148 115.558 115.700 0.009 0.000 2.436 134 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 134 S C 0.980 175.585 174.600 0.009 0.000 1.014 134 S CA 1.033 59.238 58.200 0.008 0.000 0.950 134 S CB -0.455 62.750 63.200 0.008 0.000 0.784 134 S HN 0.955 nan 8.310 nan 0.000 0.504 135 D N 1.581 121.988 120.400 0.011 0.000 2.714 135 D HA 0.465 5.105 4.640 -0.000 0.000 0.264 135 D C -2.175 174.134 176.300 0.015 0.000 1.231 135 D CA -1.203 52.804 54.000 0.012 0.000 0.802 135 D CB 0.438 41.246 40.800 0.012 0.000 1.319 135 D HN 0.243 nan 8.370 nan 0.000 0.528 136 P HA -0.058 nan 4.420 nan 0.000 0.228 136 P C 2.062 179.375 177.300 0.022 0.000 1.151 136 P CA 1.611 64.722 63.100 0.018 0.000 0.770 136 P CB 0.262 31.971 31.700 0.015 0.000 0.786 137 S N 0.706 116.417 115.700 0.020 0.000 2.370 137 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 137 S C 1.482 176.099 174.600 0.028 0.000 1.033 137 S CA 1.392 59.605 58.200 0.022 0.000 1.011 137 S CB -1.630 nan 63.200 nan 0.000 0.852 137 S HN 0.217 nan 8.310 nan 0.000 0.457 138 V N 1.458 121.387 119.914 0.026 0.000 2.540 138 V HA 0.597 4.717 4.120 -0.000 0.000 0.297 138 V C 0.684 176.800 176.094 0.036 0.000 1.024 138 V CA -0.124 62.194 62.300 0.029 0.000 1.105 138 V CB -0.523 nan 31.823 nan 0.000 0.938 138 V HN 0.752 nan 8.190 nan 0.000 0.482 139 A N 4.335 127.181 122.820 0.044 0.000 2.404 139 A HA 0.498 4.818 4.320 -0.000 0.000 0.273 139 A C 1.048 178.659 177.584 0.045 0.000 1.144 139 A CA 0.262 52.332 52.037 0.054 0.000 0.806 139 A CB 0.740 19.781 19.000 0.069 0.000 1.080 139 A HN 1.302 nan 8.150 nan 0.000 0.509 140 V N 3.184 123.125 119.914 0.044 0.000 2.719 140 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 140 V C 2.862 178.978 176.094 0.035 0.000 1.065 140 V CA 2.210 64.531 62.300 0.034 0.000 1.086 140 V CB -1.844 29.997 31.823 0.030 0.000 0.700 140 V HN 1.020 nan 8.190 nan 0.000 0.467 141 N N 0.422 119.149 118.700 0.045 0.000 2.149 141 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 141 N C 1.811 177.344 175.510 0.038 0.000 1.019 141 N CA 1.888 54.965 53.050 0.045 0.000 0.857 141 N CB -0.664 nan 38.487 nan 0.000 0.997 141 N HN 0.590 nan 8.380 nan 0.000 0.426 142 V N -0.978 118.959 119.914 0.039 0.000 3.510 142 V HA 0.605 4.725 4.120 -0.000 0.000 0.270 142 V C 2.490 178.597 176.094 0.021 0.000 1.201 142 V CA 1.624 63.941 62.300 0.029 0.000 1.166 142 V CB -1.145 nan 31.823 nan 0.000 0.825 142 V HN 0.735 nan 8.190 nan 0.000 0.484 143 A N -0.348 122.485 122.820 0.021 0.000 1.897 143 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 143 A C 1.429 179.020 177.584 0.013 0.000 1.181 143 A CA 1.206 53.253 52.037 0.016 0.000 0.620 143 A CB -0.081 18.929 19.000 0.017 0.000 0.821 143 A HN 0.614 nan 8.150 nan 0.000 0.443 144 D N -0.917 119.491 120.400 0.013 0.000 2.210 144 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 144 D C 1.010 177.314 176.300 0.008 0.000 1.078 144 D CA 0.369 54.374 54.000 0.009 0.000 0.875 144 D CB 1.768 42.574 40.800 0.010 0.000 1.175 144 D HN 0.066 nan 8.370 nan 0.000 0.440 145 A N 3.470 126.292 122.820 0.004 0.000 1.897 145 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 145 A C 1.962 179.548 177.584 0.004 0.000 1.181 145 A CA 2.258 54.297 52.037 0.003 0.000 0.620 145 A CB -1.088 17.912 19.000 0.000 0.000 0.821 145 A HN 0.767 nan 8.150 nan 0.000 0.443 146 D N -0.533 119.868 120.400 0.002 0.000 2.103 146 D HA -0.128 4.512 4.640 -0.000 0.000 0.190 146 D C 1.949 178.254 176.300 0.008 0.000 0.997 146 D CA 2.213 56.214 54.000 0.001 0.000 0.833 146 D CB -0.926 39.870 40.800 -0.007 0.000 0.961 146 D HN 0.191 nan 8.370 nan 0.000 0.447 147 V N 0.942 120.861 119.914 0.008 0.000 2.332 147 V HA -0.046 4.074 4.120 -0.000 0.000 0.248 147 V C 3.229 179.335 176.094 0.020 0.000 1.055 147 V CA 2.005 64.313 62.300 0.014 0.000 1.038 147 V CB -0.811 31.021 31.823 0.015 0.000 0.651 147 V HN 0.683 nan 8.190 nan 0.000 0.450 148 A N -0.252 122.577 122.820 0.016 0.000 1.972 148 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 148 A C 2.394 179.983 177.584 0.007 0.000 1.169 148 A CA 1.903 53.949 52.037 0.014 0.000 0.635 148 A CB -0.627 18.377 19.000 0.008 0.000 0.810 148 A HN 0.568 nan 8.150 nan 0.000 0.446 149 A N -0.614 122.212 122.820 0.011 0.000 1.898 149 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 149 A C 2.208 179.838 177.584 0.077 0.000 1.181 149 A CA 1.630 53.672 52.037 0.008 0.000 0.620 149 A CB -0.819 18.209 19.000 0.046 0.000 0.819 149 A HN 0.341 nan 8.150 nan 0.000 0.442 150 V N -0.332 119.638 119.914 0.094 0.000 2.295 150 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 150 V C 2.590 178.738 176.094 0.091 0.000 1.049 150 V CA 1.952 64.316 62.300 0.106 0.000 1.024 150 V CB -0.701 31.133 31.823 0.017 0.000 0.648 150 V HN 0.369 nan 8.190 nan 0.000 0.447 151 V N 0.926 120.878 119.914 0.063 0.000 2.324 151 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 151 V C 2.622 178.763 176.094 0.079 0.000 1.060 151 V CA 2.338 64.687 62.300 0.082 0.000 1.042 151 V CB -1.446 30.420 31.823 0.071 0.000 0.650 151 V HN 0.629 nan 8.190 nan 0.000 0.450 152 G N -1.414 107.390 108.800 0.007 0.000 2.418 152 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 152 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 152 G C 1.321 176.177 174.900 -0.073 0.000 1.158 152 G CA 1.149 46.210 45.100 -0.065 0.000 0.771 152 G HN 0.631 nan 8.290 nan 0.000 0.545 153 H N -0.093 118.986 119.070 0.016 0.000 2.387 153 H HA 0.082 4.638 4.556 -0.000 0.000 0.299 153 H C 2.618 177.974 175.328 0.046 0.000 1.090 153 H CA 1.127 57.178 56.048 0.005 0.000 1.332 153 H CB -0.009 29.733 29.762 -0.032 0.000 1.386 153 H HN 0.253 nan 8.280 nan 0.000 0.516 154 L N -0.573 120.777 121.223 0.212 0.000 2.072 154 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 154 L C 2.688 179.810 176.870 0.420 0.000 1.079 154 L CA 0.429 55.453 54.840 0.307 0.000 0.752 154 L CB -0.475 41.759 42.059 0.291 0.000 0.906 154 L HN 0.230 nan 8.230 nan 0.000 0.436 155 L N 0.039 121.435 121.223 0.288 0.000 2.083 155 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 155 L C 2.815 179.656 176.870 -0.048 0.000 1.083 155 L CA 1.704 56.633 54.840 0.149 0.000 0.752 155 L CB -0.956 41.157 42.059 0.089 0.000 0.899 155 L HN 0.450 nan 8.230 nan 0.000 0.433 156 A N -0.857 121.957 122.820 -0.010 0.000 1.902 156 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 156 A C 2.632 180.193 177.584 -0.038 0.000 1.181 156 A CA 2.073 54.073 52.037 -0.062 0.000 0.623 156 A CB -1.167 17.821 19.000 -0.019 0.000 0.818 156 A HN 0.872 nan 8.150 nan 0.000 0.443 157 A N -0.094 122.780 122.820 0.089 0.000 1.883 157 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 157 A C 2.524 180.189 177.584 0.135 0.000 1.186 157 A CA 2.312 54.441 52.037 0.154 0.000 0.624 157 A CB -1.090 18.067 19.000 0.261 0.000 0.822 157 A HN 1.125 nan 8.150 nan 0.000 0.444 158 A N -0.268 122.622 122.820 0.118 0.000 1.933 158 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 158 A C 2.212 179.510 177.584 -0.477 0.000 1.175 158 A CA 1.572 53.528 52.037 -0.136 0.000 0.628 158 A CB -0.463 18.290 19.000 -0.412 0.000 0.814 158 A HN 0.568 nan 8.150 nan 0.000 0.444 159 R N -0.815 119.230 120.500 -0.759 0.000 2.152 159 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 159 R C 2.236 178.290 176.300 -0.411 0.000 1.117 159 R CA 1.392 56.865 56.100 -1.045 0.000 0.981 159 R CB -0.192 29.600 30.300 -0.846 0.000 0.870 159 R HN 0.492 nan 8.270 nan 0.000 0.451 160 R N -0.151 120.231 120.500 -0.197 0.000 2.173 160 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 160 R C 1.658 177.957 176.300 -0.001 0.000 1.035 160 R CA 0.669 56.731 56.100 -0.063 0.000 1.004 160 R CB 0.235 30.521 30.300 -0.023 0.000 0.917 160 R HN 0.190 nan 8.270 nan 0.000 0.462 161 L N -0.884 120.349 121.223 0.018 0.000 2.638 161 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 161 L C 1.037 177.962 176.870 0.092 0.000 1.099 161 L CA -0.263 54.624 54.840 0.077 0.000 0.883 161 L CB 0.822 42.965 42.059 0.139 0.000 1.136 161 L HN 0.091 nan 8.230 nan 0.000 0.492 162 G N -0.370 108.495 108.800 0.108 0.000 3.042 162 G HA2 0.600 4.560 3.960 -0.000 0.000 0.278 162 G HA3 0.600 4.560 3.960 -0.000 0.000 0.278 162 G C -0.900 174.207 174.900 0.345 0.000 1.371 162 G CA -0.122 45.097 45.100 0.197 0.000 1.009 162 G HN -0.039 nan 8.290 nan 0.000 0.523 163 T N -2.591 112.139 114.554 0.293 0.000 2.916 163 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 163 T C -0.371 174.232 174.700 -0.162 0.000 1.055 163 T CA -0.637 61.578 62.100 0.192 0.000 1.009 163 T CB 2.072 70.979 68.868 0.065 0.000 1.118 163 T HN 0.500 nan 8.240 nan 0.000 0.497 164 Q N 0.855 120.293 119.800 -0.602 0.000 2.352 164 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 164 Q C -0.268 175.451 176.000 -0.468 0.000 0.976 164 Q CA -0.715 54.493 55.803 -0.992 0.000 0.881 164 Q CB 0.813 28.971 28.738 -0.967 0.000 1.235 164 Q HN 0.651 nan 8.270 nan 0.000 0.419 165 M N 1.323 120.672 119.600 -0.419 0.000 2.240 165 M HA 0.048 4.528 4.480 -0.000 0.000 0.333 165 M C 0.545 176.735 176.300 -0.184 0.000 1.110 165 M CA 0.791 55.961 55.300 -0.217 0.000 1.173 165 M CB 1.102 33.609 32.600 -0.156 0.000 1.458 165 M HN 0.628 nan 8.290 nan 0.000 0.458 166 S N 0.615 116.243 115.700 -0.119 0.000 2.489 166 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 166 S C 0.074 174.622 174.600 -0.085 0.000 0.995 166 S CA 0.523 58.666 58.200 -0.096 0.000 0.934 166 S CB -0.566 62.592 63.200 -0.069 0.000 0.771 166 S HN 0.858 nan 8.310 nan 0.000 0.522 167 D N 0.000 120.350 120.400 -0.084 0.000 6.856 167 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 167 D CA 0.000 53.959 54.000 -0.067 0.000 0.868 167 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683