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 1vq6_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.033 19.000 0.056 0.000 0.831 2 R N 0.608 121.158 120.500 0.083 0.000 2.734 2 R HA 0.393 4.733 4.340 0.000 0.000 0.266 2 R C 0.747 177.138 176.300 0.152 0.000 1.044 2 R CA 0.684 56.842 56.100 0.097 0.000 1.128 2 R CB 0.385 30.738 30.300 0.087 0.000 1.010 2 R HN 0.903 nan 8.270 nan 0.000 0.461 3 S N 0.741 116.538 115.700 0.162 0.000 2.652 3 S HA 0.301 4.771 4.470 0.000 0.000 0.270 3 S C 1.103 175.830 174.600 0.212 0.000 1.243 3 S CA -0.364 57.948 58.200 0.188 0.000 0.999 3 S CB 1.785 65.169 63.200 0.306 0.000 0.973 3 S HN 0.673 nan 8.310 nan 0.000 0.544 4 A N 0.619 123.448 122.820 0.015 0.000 1.969 4 A HA 0.052 4.372 4.320 0.000 0.000 0.218 4 A C 1.744 179.376 177.584 0.079 0.000 1.169 4 A CA 1.072 53.089 52.037 -0.032 0.000 0.635 4 A CB -1.320 17.504 19.000 -0.293 0.000 0.810 4 A HN 0.913 nan 8.150 nan 0.000 0.445 5 Y N 1.295 121.688 120.300 0.156 0.000 2.165 5 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 5 Y C 3.032 179.002 175.900 0.117 0.000 1.155 5 Y CA 1.508 59.676 58.100 0.114 0.000 1.164 5 Y CB -0.602 37.895 38.460 0.062 0.000 0.978 5 Y HN 0.471 nan 8.280 nan 0.000 0.513 6 S N -0.571 115.280 115.700 0.252 0.000 2.440 6 S HA -0.280 4.190 4.470 0.000 0.000 0.240 6 S C 1.502 176.080 174.600 -0.036 0.000 1.014 6 S CA 1.486 59.723 58.200 0.061 0.000 0.980 6 S CB -0.961 62.210 63.200 -0.049 0.000 0.775 6 S HN 0.530 nan 8.310 nan 0.000 0.499 7 Y N 1.249 121.593 120.300 0.073 0.000 2.314 7 Y HA 0.304 4.854 4.550 0.000 0.000 0.294 7 Y C 2.295 178.252 175.900 0.094 0.000 1.119 7 Y CA 0.361 58.497 58.100 0.059 0.000 1.179 7 Y CB -0.354 38.122 38.460 0.027 0.000 1.025 7 Y HN 0.228 nan 8.280 nan 0.000 0.541 8 I N -0.058 120.679 120.570 0.277 0.000 2.142 8 I HA -0.337 3.833 4.170 0.000 0.000 0.240 8 I C 2.632 178.931 176.117 0.303 0.000 1.078 8 I CA 1.667 63.133 61.300 0.275 0.000 1.343 8 I CB -0.429 37.708 38.000 0.227 0.000 1.046 8 I HN 0.099 nan 8.210 nan 0.000 0.405 9 R N 1.099 121.719 120.500 0.199 0.000 2.080 9 R HA -0.255 4.085 4.340 0.000 0.000 0.236 9 R C 2.220 178.616 176.300 0.160 0.000 1.137 9 R CA 2.235 58.429 56.100 0.156 0.000 0.943 9 R CB -0.451 29.896 30.300 0.079 0.000 0.846 9 R HN 0.333 nan 8.270 nan 0.000 0.431 10 D N -0.210 120.243 120.400 0.088 0.000 2.182 10 D HA -0.156 4.484 4.640 0.000 0.000 0.201 10 D C 1.579 177.919 176.300 0.067 0.000 0.986 10 D CA 1.408 55.432 54.000 0.041 0.000 0.847 10 D CB 0.053 40.822 40.800 -0.051 0.000 0.942 10 D HN 0.455 nan 8.370 nan 0.000 0.467 11 A N -0.292 122.591 122.820 0.104 0.000 1.930 11 A HA -0.151 4.169 4.320 0.000 0.000 0.217 11 A C 1.778 179.322 177.584 -0.067 0.000 1.175 11 A CA 0.752 52.800 52.037 0.019 0.000 0.627 11 A CB -1.116 17.898 19.000 0.025 0.000 0.815 11 A HN 0.341 nan 8.150 nan 0.000 0.443 12 W N 0.700 122.017 121.300 0.029 0.000 3.180 12 W HA 0.156 4.816 4.660 -0.000 0.000 0.254 12 W C 1.675 178.211 176.519 0.029 0.000 1.318 12 W CA 0.499 57.864 57.345 0.033 0.000 1.608 12 W CB 0.122 29.600 29.460 0.030 0.000 1.124 12 W HN 0.474 nan 8.180 nan 0.000 0.694 13 E N -0.134 120.161 120.200 0.159 0.000 2.285 13 E HA -0.051 4.299 4.350 0.000 0.000 0.194 13 E C 0.376 177.014 176.600 0.064 0.000 0.997 13 E CA 0.649 57.115 56.400 0.109 0.000 0.845 13 E CB -0.050 29.690 29.700 0.066 0.000 0.782 13 E HN 0.174 nan 8.360 nan 0.000 0.491 14 N N 0.919 119.625 118.700 0.012 0.000 2.733 14 N HA 0.088 4.828 4.740 0.000 0.000 0.271 14 N C -2.248 173.197 175.510 -0.110 0.000 1.720 14 N CA -0.818 52.215 53.050 -0.028 0.000 0.803 14 N CB 1.291 39.759 38.487 -0.031 0.000 1.208 14 N HN 0.035 nan 8.380 nan 0.000 0.498 15 P HA -0.081 nan 4.420 nan 0.000 0.231 15 P C 1.021 178.203 177.300 -0.196 0.000 1.154 15 P CA 0.878 63.790 63.100 -0.314 0.000 0.762 15 P CB 0.141 31.712 31.700 -0.215 0.000 0.790 16 G N -1.544 107.193 108.800 -0.104 0.000 3.159 16 G HA2 0.058 4.018 3.960 0.000 0.000 0.232 16 G HA3 0.058 4.018 3.960 0.000 0.000 0.232 16 G C 0.164 175.021 174.900 -0.072 0.000 1.116 16 G CA -0.072 44.989 45.100 -0.065 0.000 0.767 16 G HN 0.193 nan 8.290 nan 0.000 0.547 17 D N -0.427 119.919 120.400 -0.090 0.000 2.506 17 D HA 0.496 5.136 4.640 0.000 0.000 0.254 17 D C 1.177 177.420 176.300 -0.096 0.000 1.089 17 D CA 0.416 54.369 54.000 -0.079 0.000 1.050 17 D CB 1.133 41.897 40.800 -0.059 0.000 1.221 17 D HN 0.211 nan 8.370 nan 0.000 0.589 18 G N 0.264 109.018 108.800 -0.077 0.000 2.564 18 G HA2 -0.362 3.598 3.960 0.000 0.000 0.309 18 G HA3 -0.362 3.598 3.960 0.000 0.000 0.309 18 G C 0.840 175.688 174.900 -0.087 0.000 1.320 18 G CA 0.802 45.857 45.100 -0.074 0.000 0.941 18 G HN 0.565 nan 8.290 nan 0.000 0.543 19 Q N -1.062 118.693 119.800 -0.076 0.000 2.084 19 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 19 Q C 2.789 178.729 176.000 -0.101 0.000 0.978 19 Q CA 1.552 57.311 55.803 -0.073 0.000 0.844 19 Q CB -0.197 28.511 28.738 -0.050 0.000 0.898 19 Q HN 0.488 nan 8.270 nan 0.000 0.426 20 L N 0.964 122.097 121.223 -0.151 0.000 2.129 20 L HA -0.191 4.149 4.340 0.000 0.000 0.212 20 L C 2.114 178.849 176.870 -0.225 0.000 1.087 20 L CA 2.019 56.709 54.840 -0.250 0.000 0.757 20 L CB -0.847 40.941 42.059 -0.452 0.000 0.896 20 L HN 0.144 nan 8.230 nan 0.000 0.434 21 A N -0.827 121.892 122.820 -0.168 0.000 1.858 21 A HA -0.272 4.048 4.320 0.000 0.000 0.216 21 A C 2.344 179.896 177.584 -0.053 0.000 1.190 21 A CA 1.742 53.711 52.037 -0.113 0.000 0.617 21 A CB -0.796 18.145 19.000 -0.098 0.000 0.827 21 A HN 0.579 nan 8.150 nan 0.000 0.443 22 E N -0.378 119.784 120.200 -0.063 0.000 2.110 22 E HA -0.165 4.185 4.350 0.000 0.000 0.193 22 E C 1.968 178.596 176.600 0.046 0.000 0.988 22 E CA 0.926 57.313 56.400 -0.023 0.000 0.804 22 E CB -0.189 29.470 29.700 -0.068 0.000 0.745 22 E HN 0.616 nan 8.360 nan 0.000 0.458 23 L N 0.555 121.761 121.223 -0.028 0.000 1.994 23 L HA -0.250 4.090 4.340 0.000 0.000 0.208 23 L C 2.799 179.603 176.870 -0.110 0.000 1.071 23 L CA 1.184 55.992 54.840 -0.053 0.000 0.745 23 L CB -0.359 41.660 42.059 -0.066 0.000 0.892 23 L HN 0.240 nan 8.230 nan 0.000 0.431 24 Q N -1.068 118.654 119.800 -0.129 0.000 2.050 24 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 24 Q C 1.857 177.757 176.000 -0.165 0.000 0.980 24 Q CA 1.985 57.664 55.803 -0.207 0.000 0.840 24 Q CB -0.740 27.920 28.738 -0.130 0.000 0.898 24 Q HN 0.599 nan 8.270 nan 0.000 0.424 25 W N 2.013 123.197 121.300 -0.193 0.000 2.313 25 W HA -0.258 4.402 4.660 -0.000 0.000 0.293 25 W C 1.930 178.342 176.519 -0.179 0.000 1.216 25 W CA 1.990 59.246 57.345 -0.148 0.000 1.223 25 W CB 0.043 29.441 29.460 -0.104 0.000 1.138 25 W HN 0.246 nan 8.180 nan 0.000 0.535 26 Q N -0.566 119.194 119.800 -0.065 0.000 2.013 26 Q HA -0.097 4.243 4.340 0.000 0.000 0.195 26 Q C 2.322 178.072 176.000 -0.417 0.000 0.974 26 Q CA 1.355 57.024 55.803 -0.223 0.000 0.826 26 Q CB -0.441 28.272 28.738 -0.043 0.000 0.895 26 Q HN 0.187 nan 8.270 nan 0.000 0.448 27 R N 0.893 121.085 120.500 -0.514 0.000 2.112 27 R HA -0.226 4.114 4.340 0.000 0.000 0.242 27 R C 2.320 177.901 176.300 -1.199 0.000 1.137 27 R CA 1.954 57.518 56.100 -0.894 0.000 0.944 27 R CB -0.328 29.217 30.300 -1.258 0.000 0.857 27 R HN 0.349 nan 8.270 nan 0.000 0.435 28 Q N 0.430 119.558 119.800 -1.120 0.000 2.217 28 Q HA -0.275 4.065 4.340 0.000 0.000 0.209 28 Q C 2.162 177.913 176.000 -0.416 0.000 0.988 28 Q CA 1.637 56.945 55.803 -0.824 0.000 0.878 28 Q CB -0.180 28.281 28.738 -0.462 0.000 0.909 28 Q HN 0.546 nan 8.270 nan 0.000 0.424 29 Q N 0.418 119.967 119.800 -0.417 0.000 2.124 29 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 29 Q C 1.740 177.640 176.000 -0.168 0.000 0.977 29 Q CA 1.277 56.910 55.803 -0.283 0.000 0.850 29 Q CB 0.037 28.551 28.738 -0.373 0.000 0.901 29 Q HN 0.485 nan 8.270 nan 0.000 0.429 30 E N -0.598 119.481 120.200 -0.201 0.000 2.086 30 E HA -0.128 4.222 4.350 0.000 0.000 0.190 30 E C 1.712 178.367 176.600 0.091 0.000 0.975 30 E CA 0.461 56.826 56.400 -0.058 0.000 0.813 30 E CB 0.018 29.685 29.700 -0.056 0.000 0.768 30 E HN 0.392 nan 8.360 nan 0.000 0.457 31 W N 1.644 122.819 121.300 -0.210 0.000 2.335 31 W HA -0.088 4.572 4.660 -0.000 0.000 0.311 31 W C 2.008 178.534 176.519 0.012 0.000 1.213 31 W CA 0.634 57.832 57.345 -0.244 0.000 1.274 31 W CB -0.822 28.167 29.460 -0.785 0.000 1.148 31 W HN 0.036 nan 8.180 nan 0.000 0.498 32 R N 0.156 120.839 120.500 0.305 0.000 2.303 32 R HA -0.143 4.197 4.340 0.000 0.000 0.225 32 R C 1.262 177.687 176.300 0.208 0.000 1.114 32 R CA 1.062 57.372 56.100 0.349 0.000 1.007 32 R CB -0.358 30.089 30.300 0.245 0.000 0.861 32 R HN 0.242 nan 8.270 nan 0.000 0.471 33 N N 0.250 119.041 118.700 0.152 0.000 2.294 33 N HA 0.010 4.750 4.740 0.000 0.000 0.186 33 N C 0.164 175.736 175.510 0.103 0.000 1.107 33 N CA 0.291 53.401 53.050 0.101 0.000 0.884 33 N CB 0.467 38.989 38.487 0.059 0.000 1.030 33 N HN 0.322 nan 8.380 nan 0.000 0.482 34 E N 0.233 120.512 120.200 0.132 0.000 2.605 34 E HA 0.270 4.620 4.350 0.000 0.000 0.255 34 E C 0.818 177.479 176.600 0.102 0.000 1.369 34 E CA -0.330 56.132 56.400 0.103 0.000 1.017 34 E CB 0.589 30.345 29.700 0.094 0.000 1.086 34 E HN 0.070 nan 8.360 nan 0.000 0.605 35 G N -0.581 108.261 108.800 0.071 0.000 2.504 35 G HA2 0.266 4.226 3.960 0.000 0.000 0.257 35 G HA3 0.266 4.226 3.960 0.000 0.000 0.257 35 G C 0.629 175.572 174.900 0.071 0.000 1.451 35 G CA 0.265 45.400 45.100 0.058 0.000 1.059 35 G HN 0.486 nan 8.290 nan 0.000 0.550 36 A N -1.939 120.905 122.820 0.040 0.000 1.935 36 A HA 0.438 4.758 4.320 0.000 0.000 0.214 36 A C 0.556 178.158 177.584 0.031 0.000 1.178 36 A CA 0.972 53.028 52.037 0.033 0.000 0.640 36 A CB 0.018 19.022 19.000 0.007 0.000 0.825 36 A HN 0.597 nan 8.150 nan 0.000 0.447 37 V N 1.833 121.756 119.914 0.015 0.000 2.447 37 V HA 0.347 4.467 4.120 0.000 0.000 0.292 37 V C -1.489 174.622 176.094 0.028 0.000 1.021 37 V CA -0.794 61.519 62.300 0.021 0.000 0.850 37 V CB 1.529 33.347 31.823 -0.008 0.000 1.005 37 V HN 0.329 nan 8.190 nan 0.000 0.426 38 E N 3.671 123.891 120.200 0.034 0.000 2.165 38 E HA 0.386 4.736 4.350 0.000 0.000 0.266 38 E C -0.291 176.352 176.600 0.071 0.000 0.889 38 E CA -0.719 55.703 56.400 0.036 0.000 0.756 38 E CB 2.566 32.259 29.700 -0.012 0.000 1.131 38 E HN 0.603 nan 8.360 nan 0.000 0.411 39 R N 3.834 124.420 120.500 0.142 0.000 2.491 39 R HA 0.336 4.676 4.340 0.000 0.000 0.283 39 R C 0.082 176.415 176.300 0.054 0.000 1.072 39 R CA -0.119 56.067 56.100 0.144 0.000 1.048 39 R CB 0.287 30.719 30.300 0.220 0.000 0.983 39 R HN 0.596 nan 8.270 nan 0.000 0.450 40 I N 0.277 120.856 120.570 0.015 0.000 2.608 40 I HA 0.325 4.495 4.170 0.000 0.000 0.295 40 I C 0.309 176.436 176.117 0.017 0.000 1.049 40 I CA -0.949 60.357 61.300 0.010 0.000 1.063 40 I CB 2.469 40.460 38.000 -0.016 0.000 1.248 40 I HN 0.672 nan 8.210 nan 0.000 0.424 41 E N 2.533 122.753 120.200 0.033 0.000 2.106 41 E HA 0.010 4.360 4.350 0.000 0.000 0.192 41 E C -0.024 176.609 176.600 0.055 0.000 0.984 41 E CA 1.021 57.447 56.400 0.044 0.000 0.806 41 E CB 0.307 30.035 29.700 0.047 0.000 0.750 41 E HN 0.450 nan 8.360 nan 0.000 0.458 42 R N 0.485 121.006 120.500 0.036 0.000 2.628 42 R HA 0.356 4.696 4.340 0.000 0.000 0.288 42 R C -2.714 173.563 176.300 -0.038 0.000 0.980 42 R CA -2.393 53.717 56.100 0.016 0.000 0.891 42 R CB 1.160 31.487 30.300 0.045 0.000 1.188 42 R HN -0.086 nan 8.270 nan 0.000 0.450 43 P HA 0.089 nan 4.420 nan 0.000 0.267 43 P C 0.433 177.710 177.300 -0.040 0.000 1.205 43 P CA 0.140 63.157 63.100 -0.138 0.000 0.765 43 P CB 0.596 32.064 31.700 -0.387 0.000 0.828 44 T N 2.292 116.873 114.554 0.045 0.000 2.962 44 T HA -0.070 4.280 4.350 0.000 0.000 0.270 44 T C 0.639 175.332 174.700 -0.011 0.000 1.088 44 T CA 1.186 63.345 62.100 0.098 0.000 1.127 44 T CB -0.226 68.773 68.868 0.219 0.000 0.883 44 T HN 0.364 nan 8.240 nan 0.000 0.493 45 R N 0.769 121.139 120.500 -0.217 0.000 2.547 45 R HA 0.386 4.726 4.340 0.000 0.000 0.280 45 R C 0.686 176.757 176.300 -0.382 0.000 1.630 45 R CA -0.236 55.607 56.100 -0.428 0.000 1.470 45 R CB 0.550 30.301 30.300 -0.917 0.000 1.178 45 R HN 0.159 nan 8.270 nan 0.000 0.591 46 L N 1.943 123.075 121.223 -0.151 0.000 2.013 46 L HA -0.292 4.048 4.340 0.000 0.000 0.212 46 L C 1.997 178.816 176.870 -0.084 0.000 1.073 46 L CA 2.129 56.924 54.840 -0.074 0.000 0.753 46 L CB -0.135 42.010 42.059 0.144 0.000 0.890 46 L HN 0.688 nan 8.230 nan 0.000 0.432 47 D N -0.181 120.209 120.400 -0.016 0.000 2.106 47 D HA -0.320 4.320 4.640 0.000 0.000 0.191 47 D C 1.962 178.148 176.300 -0.190 0.000 0.997 47 D CA 1.635 55.592 54.000 -0.071 0.000 0.834 47 D CB -0.320 40.501 40.800 0.035 0.000 0.956 47 D HN 0.133 nan 8.370 nan 0.000 0.448 48 K N 1.336 121.550 120.400 -0.310 0.000 2.026 48 K HA -0.026 4.294 4.320 0.000 0.000 0.208 48 K C 2.248 178.639 176.600 -0.349 0.000 1.048 48 K CA 1.914 57.959 56.287 -0.403 0.000 0.929 48 K CB -0.817 31.231 32.500 -0.754 0.000 0.713 48 K HN 0.178 nan 8.250 nan 0.000 0.439 49 A N 1.086 123.646 122.820 -0.434 0.000 1.859 49 A HA -0.235 4.085 4.320 0.000 0.000 0.217 49 A C 2.187 179.792 177.584 0.034 0.000 1.198 49 A CA 2.169 54.100 52.037 -0.176 0.000 0.629 49 A CB -0.695 18.069 19.000 -0.393 0.000 0.830 49 A HN 0.400 nan 8.150 nan 0.000 0.446 50 R N -0.770 119.749 120.500 0.032 0.000 2.091 50 R HA -0.122 4.218 4.340 0.000 0.000 0.238 50 R C 2.633 178.921 176.300 -0.021 0.000 1.136 50 R CA 1.498 57.632 56.100 0.057 0.000 0.959 50 R CB -0.540 29.711 30.300 -0.082 0.000 0.856 50 R HN 0.557 nan 8.270 nan 0.000 0.437 51 S N 0.776 116.430 115.700 -0.077 0.000 2.400 51 S HA -0.161 4.309 4.470 0.000 0.000 0.232 51 S C 1.650 176.242 174.600 -0.012 0.000 1.025 51 S CA 1.266 59.429 58.200 -0.062 0.000 0.993 51 S CB 0.041 63.193 63.200 -0.081 0.000 0.808 51 S HN 0.356 nan 8.310 nan 0.000 0.478 52 Q N -0.666 119.142 119.800 0.014 0.000 2.403 52 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 52 Q C 1.245 177.302 176.000 0.096 0.000 0.932 52 Q CA 0.434 56.273 55.803 0.060 0.000 0.945 52 Q CB 0.451 29.245 28.738 0.094 0.000 1.045 52 Q HN 0.702 nan 8.270 nan 0.000 0.511 53 G N 0.330 109.185 108.800 0.092 0.000 2.229 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.189 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.189 53 G C -0.197 174.763 174.900 0.100 0.000 1.000 53 G CA -0.363 44.799 45.100 0.104 0.000 0.663 53 G HN 0.387 nan 8.290 nan 0.000 0.493 54 Y N 1.895 122.193 120.300 -0.003 0.000 2.652 54 Y HA 0.497 5.047 4.550 -0.000 0.000 0.344 54 Y C 0.433 176.315 175.900 -0.029 0.000 1.254 54 Y CA 0.746 58.837 58.100 -0.015 0.000 1.480 54 Y CB 0.511 38.966 38.460 -0.009 0.000 1.345 54 Y HN 0.174 nan 8.280 nan 0.000 0.617 55 K N 3.434 123.228 120.400 -1.010 0.000 2.561 55 K HA 0.553 4.873 4.320 0.000 0.000 0.254 55 K C -1.542 174.505 176.600 -0.922 0.000 0.942 55 K CA -0.635 55.210 56.287 -0.737 0.000 0.818 55 K CB 1.624 33.914 32.500 -0.350 0.000 1.306 55 K HN 0.712 nan 8.250 nan 0.000 0.435 56 A N 3.985 126.461 122.820 -0.573 0.000 2.899 56 A HA 0.162 4.482 4.320 0.000 0.000 0.287 56 A C -0.217 177.237 177.584 -0.216 0.000 1.715 56 A CA 0.579 52.437 52.037 -0.298 0.000 1.393 56 A CB -0.390 18.565 19.000 -0.075 0.000 1.070 56 A HN 0.636 nan 8.150 nan 0.000 0.587 57 K N 1.281 121.533 120.400 -0.247 0.000 2.533 57 K HA 0.360 4.680 4.320 0.000 0.000 0.272 57 K C -0.718 175.755 176.600 -0.211 0.000 0.985 57 K CA -0.694 55.472 56.287 -0.200 0.000 0.876 57 K CB 1.222 33.596 32.500 -0.210 0.000 1.452 57 K HN 0.610 nan 8.250 nan 0.000 0.439 58 Q N 0.079 119.729 119.800 -0.250 0.000 2.352 58 Q HA 0.260 4.600 4.340 0.000 0.000 0.260 58 Q C 0.520 176.254 176.000 -0.443 0.000 0.976 58 Q CA 1.431 57.018 55.803 -0.359 0.000 0.881 58 Q CB 0.923 29.350 28.738 -0.519 0.000 1.235 58 Q HN 0.922 nan 8.270 nan 0.000 0.419 59 G N 1.082 109.685 108.800 -0.327 0.000 2.176 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 59 G C -0.133 174.668 174.900 -0.164 0.000 0.979 59 G CA -0.054 44.917 45.100 -0.215 0.000 0.641 59 G HN 0.469 nan 8.290 nan 0.000 0.530 60 V N 1.167 120.981 119.914 -0.166 0.000 2.398 60 V HA 0.774 4.894 4.120 0.000 0.000 0.286 60 V C 0.089 176.135 176.094 -0.081 0.000 1.026 60 V CA -0.611 61.610 62.300 -0.133 0.000 0.868 60 V CB 1.477 33.188 31.823 -0.186 0.000 0.982 60 V HN 0.273 nan 8.190 nan 0.000 0.443 61 I N 4.691 125.205 120.570 -0.094 0.000 2.892 61 I HA 0.704 4.874 4.170 0.000 0.000 0.306 61 I C -0.405 175.648 176.117 -0.108 0.000 1.078 61 I CA -0.548 60.674 61.300 -0.131 0.000 1.032 61 I CB 2.410 40.221 38.000 -0.315 0.000 1.229 61 I HN 0.306 nan 8.210 nan 0.000 0.435 62 V N 2.516 122.366 119.914 -0.106 0.000 2.925 62 V HA 0.960 5.080 4.120 0.000 0.000 0.311 62 V C -0.810 175.216 176.094 -0.113 0.000 1.104 62 V CA -0.767 61.473 62.300 -0.100 0.000 0.954 62 V CB 1.783 33.569 31.823 -0.063 0.000 1.022 62 V HN 0.885 nan 8.190 nan 0.000 0.427 63 A N 3.237 125.994 122.820 -0.105 0.000 2.488 63 A HA 0.779 5.099 4.320 0.000 0.000 0.295 63 A C -0.822 176.713 177.584 -0.083 0.000 1.045 63 A CA -0.722 51.297 52.037 -0.030 0.000 0.703 63 A CB 1.616 20.694 19.000 0.130 0.000 1.271 63 A HN 0.820 nan 8.150 nan 0.000 0.400 64 R N 2.008 122.437 120.500 -0.118 0.000 2.265 64 R HA 0.597 4.937 4.340 0.000 0.000 0.314 64 R C -1.353 174.906 176.300 -0.069 0.000 1.053 64 R CA -0.131 55.855 56.100 -0.191 0.000 0.931 64 R CB 0.793 30.843 30.300 -0.416 0.000 1.024 64 R HN 0.488 nan 8.270 nan 0.000 0.457 65 V N 3.147 123.055 119.914 -0.010 0.000 2.495 65 V HA 0.288 4.408 4.120 0.000 0.000 0.298 65 V C -0.238 175.908 176.094 0.086 0.000 1.031 65 V CA -0.666 61.659 62.300 0.041 0.000 0.871 65 V CB 1.768 33.598 31.823 0.012 0.000 0.988 65 V HN 0.813 nan 8.190 nan 0.000 0.432 66 S N 3.740 119.473 115.700 0.055 0.000 2.451 66 S HA 0.799 5.269 4.470 0.000 0.000 0.301 66 S C -0.806 173.711 174.600 -0.138 0.000 1.116 66 S CA -0.380 57.742 58.200 -0.131 0.000 1.093 66 S CB 1.196 64.348 63.200 -0.081 0.000 1.017 66 S HN 0.508 nan 8.310 nan 0.000 0.482 67 V N 5.586 125.384 119.914 -0.192 0.000 2.962 67 V HA 0.615 4.735 4.120 0.000 0.000 0.313 67 V C -0.175 175.823 176.094 -0.160 0.000 1.099 67 V CA -1.188 61.037 62.300 -0.125 0.000 0.971 67 V CB 2.090 33.868 31.823 -0.074 0.000 1.028 67 V HN 0.962 nan 8.190 nan 0.000 0.430 68 R N 2.671 123.105 120.500 -0.110 0.000 2.539 68 R HA 0.384 4.724 4.340 0.000 0.000 0.275 68 R C -0.528 175.726 176.300 -0.077 0.000 1.077 68 R CA -0.309 55.731 56.100 -0.101 0.000 1.097 68 R CB 0.299 30.559 30.300 -0.065 0.000 1.018 68 R HN 0.669 nan 8.270 nan 0.000 0.483 69 K N 0.875 121.230 120.400 -0.074 0.000 2.107 69 K HA 0.518 4.838 4.320 0.000 0.000 0.251 69 K C 0.135 176.720 176.600 -0.025 0.000 1.012 69 K CA 0.371 56.632 56.287 -0.043 0.000 0.920 69 K CB 0.671 33.148 32.500 -0.038 0.000 1.033 69 K HN 0.945 nan 8.250 nan 0.000 0.478 70 G N 0.158 108.951 108.800 -0.012 0.000 2.566 70 G HA2 -0.199 3.761 3.960 0.000 0.000 0.599 70 G HA3 -0.199 3.761 3.960 0.000 0.000 0.599 70 G C -0.186 174.712 174.900 -0.005 0.000 1.292 70 G CA -0.377 44.719 45.100 -0.006 0.000 0.922 70 G HN 0.713 nan 8.290 nan 0.000 0.514 71 S N -0.089 115.610 115.700 -0.001 0.000 2.625 71 S HA 0.739 5.209 4.470 0.000 0.000 0.258 71 S C 1.149 175.747 174.600 -0.002 0.000 1.256 71 S CA 0.833 59.033 58.200 0.000 0.000 0.983 71 S CB 0.606 63.808 63.200 0.003 0.000 1.032 71 S HN 2.474 nan 8.310 nan 0.000 0.572 72 A N 0.174 122.994 122.820 0.000 0.000 2.445 72 A HA 0.472 4.792 4.320 0.000 0.000 0.242 72 A C 0.189 177.773 177.584 -0.000 0.000 1.075 72 A CA -0.406 51.631 52.037 -0.000 0.000 0.777 72 A CB -0.303 18.699 19.000 0.003 0.000 1.013 72 A HN 0.660 nan 8.150 nan 0.000 0.493 73 R N 1.673 122.172 120.500 -0.002 0.000 2.870 73 R HA 0.224 4.564 4.340 0.000 0.000 0.254 73 R C -0.233 176.067 176.300 0.001 0.000 1.392 73 R CA 0.318 56.417 56.100 -0.002 0.000 1.322 73 R CB 0.030 30.326 30.300 -0.006 0.000 1.205 73 R HN 0.579 nan 8.270 nan 0.000 0.597 74 K N 2.014 122.417 120.400 0.004 0.000 2.138 74 K HA 0.378 4.698 4.320 0.000 0.000 0.263 74 K C -0.197 176.407 176.600 0.008 0.000 0.965 74 K CA -0.762 55.530 56.287 0.009 0.000 0.868 74 K CB 1.467 33.976 32.500 0.015 0.000 1.083 74 K HN 0.343 nan 8.250 nan 0.000 0.443 75 R N 2.455 122.960 120.500 0.008 0.000 2.357 75 R HA 0.212 4.552 4.340 0.000 0.000 0.296 75 R C 0.336 176.641 176.300 0.008 0.000 1.052 75 R CA -0.605 55.495 56.100 0.001 0.000 0.988 75 R CB 1.203 31.501 30.300 -0.002 0.000 1.025 75 R HN 0.491 nan 8.270 nan 0.000 0.469 76 R N 2.859 123.350 120.500 -0.016 0.000 2.641 76 R HA -0.007 4.333 4.340 0.000 0.000 0.269 76 R C 0.313 176.573 176.300 -0.066 0.000 1.074 76 R CA -0.427 55.654 56.100 -0.031 0.000 1.133 76 R CB 0.531 30.765 30.300 -0.111 0.000 1.029 76 R HN 0.693 nan 8.270 nan 0.000 0.488 77 H N 2.276 121.346 119.070 -0.001 0.000 2.972 77 H HA 0.008 4.564 4.556 0.000 0.000 0.343 77 H C -0.660 174.668 175.328 -0.001 0.000 1.054 77 H CA 0.301 56.349 56.048 -0.001 0.000 1.412 77 H CB 0.628 30.390 29.762 -0.001 0.000 1.385 77 H HN 0.584 nan 8.280 nan 0.000 0.600 78 K N 1.512 121.926 120.400 0.023 0.000 2.414 78 K HA 0.456 4.776 4.320 0.000 0.000 0.204 78 K C -0.181 176.442 176.600 0.039 0.000 1.026 78 K CA 0.042 56.319 56.287 -0.017 0.000 1.108 78 K CB 0.969 33.460 32.500 -0.016 0.000 0.855 78 K HN 0.706 nan 8.250 nan 0.000 0.517 79 A N 0.186 123.075 122.820 0.114 0.000 2.533 79 A HA 0.675 4.995 4.320 0.000 0.000 0.293 79 A C -0.536 177.134 177.584 0.143 0.000 1.228 79 A CA -0.579 51.516 52.037 0.097 0.000 0.689 79 A CB 0.440 19.475 19.000 0.059 0.000 1.303 79 A HN 0.127 nan 8.150 nan 0.000 0.444 80 G N -0.357 108.487 108.800 0.074 0.000 2.380 80 G HA2 0.484 4.444 3.960 0.000 0.000 0.242 80 G HA3 0.484 4.444 3.960 0.000 0.000 0.242 80 G C -0.316 174.574 174.900 -0.016 0.000 1.298 80 G CA 0.228 45.352 45.100 0.040 0.000 0.878 80 G HN 0.636 nan 8.290 nan 0.000 0.542 81 R N -0.125 120.316 120.500 -0.098 0.000 2.566 81 R HA 0.290 4.630 4.340 0.000 0.000 0.271 81 R C 0.248 176.452 176.300 -0.160 0.000 1.071 81 R CA -0.859 55.134 56.100 -0.179 0.000 0.915 81 R CB 1.329 31.385 30.300 -0.407 0.000 1.228 81 R HN 0.839 nan 8.270 nan 0.000 0.449 82 R N 1.183 121.619 120.500 -0.107 0.000 2.738 82 R HA 0.166 4.506 4.340 0.000 0.000 0.268 82 R C 0.695 176.937 176.300 -0.096 0.000 1.062 82 R CA 0.360 56.413 56.100 -0.078 0.000 1.158 82 R CB 0.531 30.801 30.300 -0.050 0.000 1.046 82 R HN 0.795 nan 8.270 nan 0.000 0.493 83 S N 1.110 116.770 115.700 -0.067 0.000 2.389 83 S HA -0.259 4.211 4.470 0.000 0.000 0.231 83 S C 1.655 176.221 174.600 -0.056 0.000 1.052 83 S CA 1.312 59.477 58.200 -0.057 0.000 1.053 83 S CB -0.312 62.870 63.200 -0.030 0.000 0.886 83 S HN 0.687 nan 8.310 nan 0.000 0.456 84 K N 0.906 121.278 120.400 -0.047 0.000 2.152 84 K HA -0.009 4.311 4.320 0.000 0.000 0.206 84 K C 1.456 178.029 176.600 -0.046 0.000 1.048 84 K CA 0.977 57.242 56.287 -0.037 0.000 0.933 84 K CB -0.169 32.313 32.500 -0.029 0.000 0.721 84 K HN 0.347 nan 8.250 nan 0.000 0.447 85 R N 0.331 120.786 120.500 -0.075 0.000 2.427 85 R HA 0.109 4.449 4.340 0.000 0.000 0.262 85 R C 1.077 177.295 176.300 -0.136 0.000 0.943 85 R CA 0.148 56.197 56.100 -0.084 0.000 1.081 85 R CB 0.213 30.462 30.300 -0.085 0.000 1.166 85 R HN 0.317 nan 8.270 nan 0.000 0.534 86 Q N 0.046 119.758 119.800 -0.147 0.000 2.320 86 Q HA 0.155 4.495 4.340 0.000 0.000 0.201 86 Q C 0.628 176.661 176.000 0.054 0.000 0.910 86 Q CA -0.040 55.669 55.803 -0.156 0.000 0.946 86 Q CB 0.862 29.510 28.738 -0.151 0.000 1.062 86 Q HN 0.208 nan 8.270 nan 0.000 0.503 87 G N -0.445 108.371 108.800 0.026 0.000 2.569 87 G HA2 0.304 4.264 3.960 0.000 0.000 0.249 87 G HA3 0.304 4.264 3.960 0.000 0.000 0.249 87 G C 0.386 175.320 174.900 0.058 0.000 1.216 87 G CA -0.311 44.813 45.100 0.041 0.000 0.845 87 G HN 0.076 nan 8.290 nan 0.000 0.568 88 V N 0.065 120.007 119.914 0.045 0.000 3.837 88 V HA -0.000 4.120 4.120 0.000 0.000 0.182 88 V C 2.657 178.765 176.094 0.023 0.000 1.356 88 V CA 1.258 63.581 62.300 0.037 0.000 1.260 88 V CB -0.357 31.488 31.823 0.037 0.000 1.287 88 V HN 0.678 nan 8.190 nan 0.000 0.572 89 T N 0.769 115.335 114.554 0.020 0.000 2.665 89 T HA -0.225 4.125 4.350 0.000 0.000 0.268 89 T C 1.793 176.501 174.700 0.012 0.000 1.035 89 T CA 2.055 64.163 62.100 0.014 0.000 1.151 89 T CB -0.204 68.672 68.868 0.013 0.000 0.862 89 T HN 0.269 nan 8.240 nan 0.000 0.438 90 R N -0.102 120.405 120.500 0.013 0.000 2.310 90 R HA 0.296 4.636 4.340 0.000 0.000 0.202 90 R C 0.250 176.556 176.300 0.010 0.000 0.933 90 R CA -0.081 56.025 56.100 0.010 0.000 1.054 90 R CB -0.027 30.279 30.300 0.010 0.000 0.985 90 R HN 0.389 nan 8.270 nan 0.000 0.489 91 I N 1.911 122.488 120.570 0.011 0.000 2.556 91 I HA -0.014 4.156 4.170 0.000 0.000 0.284 91 I C 0.539 176.661 176.117 0.007 0.000 1.114 91 I CA 0.429 61.735 61.300 0.010 0.000 1.418 91 I CB 0.982 38.990 38.000 0.012 0.000 1.394 91 I HN 0.101 nan 8.210 nan 0.000 0.552 92 T N 3.997 118.555 114.554 0.006 0.000 2.907 92 T HA 0.540 4.890 4.350 0.000 0.000 0.292 92 T C -0.144 174.557 174.700 0.003 0.000 1.043 92 T CA -1.257 60.846 62.100 0.004 0.000 1.003 92 T CB 1.648 70.519 68.868 0.004 0.000 1.084 92 T HN 0.371 nan 8.240 nan 0.000 0.483 93 R N 1.170 121.671 120.500 0.001 0.000 2.641 93 R HA 0.322 4.662 4.340 0.000 0.000 0.269 93 R C 0.950 177.250 176.300 -0.000 0.000 1.074 93 R CA -0.529 55.571 56.100 0.000 0.000 1.133 93 R CB 0.731 31.029 30.300 -0.003 0.000 1.029 93 R HN 0.746 nan 8.270 nan 0.000 0.488 94 R N 0.634 121.134 120.500 0.000 0.000 2.310 94 R HA 0.050 4.390 4.340 0.000 0.000 0.202 94 R C 0.443 176.741 176.300 -0.003 0.000 0.933 94 R CA 0.406 56.505 56.100 -0.000 0.000 1.054 94 R CB 0.227 30.528 30.300 0.002 0.000 0.985 94 R HN 0.326 nan 8.270 nan 0.000 0.489 95 K N 2.388 122.784 120.400 -0.006 0.000 2.235 95 K HA 0.044 4.364 4.320 0.000 0.000 0.266 95 K C -0.731 175.856 176.600 -0.022 0.000 0.980 95 K CA -0.677 55.602 56.287 -0.014 0.000 0.849 95 K CB 1.014 33.507 32.500 -0.013 0.000 1.098 95 K HN -0.017 nan 8.250 nan 0.000 0.445 96 D N 3.973 124.356 120.400 -0.029 0.000 2.344 96 D HA -0.018 4.622 4.640 0.000 0.000 0.244 96 D C 1.405 177.667 176.300 -0.064 0.000 1.134 96 D CA -0.252 53.728 54.000 -0.033 0.000 0.930 96 D CB 0.888 41.674 40.800 -0.024 0.000 1.175 96 D HN 0.499 nan 8.370 nan 0.000 0.437 97 I N 0.027 120.563 120.570 -0.057 0.000 2.248 97 I HA -0.344 3.826 4.170 0.000 0.000 0.248 97 I C 2.640 178.617 176.117 -0.232 0.000 1.107 97 I CA 1.445 62.691 61.300 -0.089 0.000 1.373 97 I CB -0.343 37.645 38.000 -0.021 0.000 1.055 97 I HN 0.545 nan 8.210 nan 0.000 0.418 98 Q N 0.870 120.472 119.800 -0.330 0.000 2.170 98 Q HA -0.237 4.103 4.340 0.000 0.000 0.203 98 Q C 2.302 178.095 176.000 -0.344 0.000 0.976 98 Q CA 1.443 56.873 55.803 -0.621 0.000 0.858 98 Q CB 0.052 28.538 28.738 -0.420 0.000 0.907 98 Q HN 0.352 nan 8.270 nan 0.000 0.433 99 R N -0.892 119.489 120.500 -0.198 0.000 2.119 99 R HA -0.044 4.296 4.340 0.000 0.000 0.222 99 R C 2.138 178.360 176.300 -0.131 0.000 1.088 99 R CA 0.943 56.958 56.100 -0.142 0.000 0.984 99 R CB 0.102 30.348 30.300 -0.091 0.000 0.884 99 R HN 0.130 nan 8.270 nan 0.000 0.447 100 V N 0.686 120.529 119.914 -0.119 0.000 2.295 100 V HA -0.256 3.864 4.120 0.000 0.000 0.246 100 V C 2.355 178.392 176.094 -0.095 0.000 1.049 100 V CA 2.008 64.259 62.300 -0.082 0.000 1.024 100 V CB -0.791 30.991 31.823 -0.068 0.000 0.648 100 V HN 0.475 nan 8.190 nan 0.000 0.447 101 A N -0.213 122.518 122.820 -0.149 0.000 1.883 101 A HA -0.262 4.058 4.320 0.000 0.000 0.217 101 A C 2.183 179.698 177.584 -0.114 0.000 1.186 101 A CA 1.998 53.955 52.037 -0.134 0.000 0.624 101 A CB -0.516 18.358 19.000 -0.209 0.000 0.822 101 A HN 0.644 nan 8.150 nan 0.000 0.444 102 E N -0.367 119.742 120.200 -0.152 0.000 2.110 102 E HA -0.208 4.142 4.350 0.000 0.000 0.193 102 E C 2.009 178.521 176.600 -0.147 0.000 0.988 102 E CA 1.319 57.635 56.400 -0.141 0.000 0.804 102 E CB -0.199 29.404 29.700 -0.161 0.000 0.745 102 E HN 0.741 nan 8.360 nan 0.000 0.458 103 E N 0.692 120.802 120.200 -0.149 0.000 2.047 103 E HA -0.135 4.215 4.350 0.000 0.000 0.191 103 E C 2.177 178.788 176.600 0.019 0.000 0.987 103 E CA 0.581 56.898 56.400 -0.139 0.000 0.799 103 E CB -0.032 29.647 29.700 -0.035 0.000 0.752 103 E HN 0.135 nan 8.360 nan 0.000 0.449 104 R N 0.432 120.942 120.500 0.017 0.000 2.127 104 R HA -0.145 4.195 4.340 0.000 0.000 0.238 104 R C 2.287 178.614 176.300 0.046 0.000 1.134 104 R CA 1.151 57.272 56.100 0.035 0.000 0.975 104 R CB -0.242 30.061 30.300 0.006 0.000 0.865 104 R HN 0.108 nan 8.270 nan 0.000 0.447 105 A N 0.058 122.908 122.820 0.051 0.000 1.854 105 A HA -0.154 4.166 4.320 0.000 0.000 0.214 105 A C 2.151 179.873 177.584 0.229 0.000 1.192 105 A CA 1.636 53.759 52.037 0.144 0.000 0.611 105 A CB -0.764 18.305 19.000 0.116 0.000 0.832 105 A HN 0.289 nan 8.150 nan 0.000 0.442 106 S N -0.741 115.035 115.700 0.126 0.000 2.402 106 S HA -0.208 4.262 4.470 0.000 0.000 0.233 106 S C 2.160 176.918 174.600 0.263 0.000 1.030 106 S CA 1.686 59.980 58.200 0.157 0.000 1.003 106 S CB -0.358 62.798 63.200 -0.072 0.000 0.813 106 S HN 0.574 nan 8.310 nan 0.000 0.477 107 R N -0.334 120.318 120.500 0.254 0.000 2.115 107 R HA -0.001 4.339 4.340 0.000 0.000 0.226 107 R C 2.308 178.634 176.300 0.042 0.000 1.100 107 R CA 1.650 57.867 56.100 0.195 0.000 0.980 107 R CB -0.555 29.841 30.300 0.161 0.000 0.875 107 R HN 0.377 nan 8.270 nan 0.000 0.445 108 T N 0.039 114.567 114.554 -0.044 0.000 2.915 108 T HA -0.070 4.280 4.350 0.000 0.000 0.269 108 T C 0.236 174.632 174.700 -0.505 0.000 1.071 108 T CA 1.052 62.956 62.100 -0.327 0.000 1.132 108 T CB -0.008 68.544 68.868 -0.526 0.000 0.878 108 T HN 0.054 nan 8.240 nan 0.000 0.479 109 F N 1.465 121.435 119.950 0.034 0.000 2.471 109 F HA 0.320 4.847 4.527 0.000 0.000 0.318 109 F C -1.580 174.245 175.800 0.042 0.000 1.308 109 F CA -2.631 55.385 58.000 0.028 0.000 1.162 109 F CB 1.048 40.057 39.000 0.015 0.000 1.383 109 F HN -0.073 nan 8.300 nan 0.000 0.552 110 P HA -0.297 nan 4.420 nan 0.000 0.219 110 P C 1.075 178.445 177.300 0.118 0.000 1.153 110 P CA 1.845 65.016 63.100 0.119 0.000 0.865 110 P CB 0.177 31.911 31.700 0.057 0.000 0.788 111 N N -0.346 118.425 118.700 0.117 0.000 2.416 111 N HA -0.029 4.711 4.740 0.000 0.000 0.177 111 N C 1.034 176.588 175.510 0.072 0.000 1.036 111 N CA 0.330 53.430 53.050 0.083 0.000 0.901 111 N CB -0.781 37.748 38.487 0.070 0.000 0.976 111 N HN 0.223 nan 8.380 nan 0.000 0.444 112 L N 0.460 121.740 121.223 0.095 0.000 2.479 112 L HA 0.385 4.725 4.340 0.000 0.000 0.249 112 L C 0.528 177.416 176.870 0.030 0.000 1.178 112 L CA -0.654 54.206 54.840 0.034 0.000 0.811 112 L CB 0.464 42.515 42.059 -0.014 0.000 1.187 112 L HN -0.058 nan 8.230 nan 0.000 0.480 113 R N -0.305 120.179 120.500 -0.028 0.000 2.628 113 R HA 0.474 4.814 4.340 0.000 0.000 0.288 113 R C -1.309 174.954 176.300 -0.063 0.000 0.980 113 R CA -0.886 55.194 56.100 -0.034 0.000 0.891 113 R CB 2.294 32.560 30.300 -0.055 0.000 1.188 113 R HN 0.252 nan 8.270 nan 0.000 0.450 114 V N 4.245 124.122 119.914 -0.061 0.000 2.655 114 V HA -0.027 4.093 4.120 0.000 0.000 0.300 114 V C 1.009 177.091 176.094 -0.021 0.000 1.044 114 V CA 0.153 62.415 62.300 -0.063 0.000 1.095 114 V CB 1.066 32.829 31.823 -0.099 0.000 0.952 114 V HN 0.666 nan 8.190 nan 0.000 0.485 115 L N 3.319 124.539 121.223 -0.005 0.000 2.445 115 L HA 0.463 4.803 4.340 0.000 0.000 0.207 115 L C 0.498 177.423 176.870 0.092 0.000 1.053 115 L CA 1.251 56.129 54.840 0.064 0.000 0.841 115 L CB 0.506 42.585 42.059 0.034 0.000 1.074 115 L HN 0.841 nan 8.230 nan 0.000 0.479 116 N N -0.992 117.736 118.700 0.047 0.000 3.717 116 N HA 0.203 4.943 4.740 0.000 0.000 0.239 116 N C -1.531 173.988 175.510 0.014 0.000 1.388 116 N CA 0.459 53.538 53.050 0.049 0.000 0.828 116 N CB 1.488 40.031 38.487 0.093 0.000 1.468 116 N HN 0.149 nan 8.380 nan 0.000 0.445 117 S N -0.485 115.228 115.700 0.021 0.000 2.588 117 S HA 0.808 5.278 4.470 0.000 0.000 0.269 117 S C -1.792 172.827 174.600 0.031 0.000 1.157 117 S CA -0.747 57.409 58.200 -0.073 0.000 0.824 117 S CB 1.814 64.944 63.200 -0.117 0.000 1.126 117 S HN 0.613 nan 8.310 nan 0.000 0.464 118 Y N -1.279 119.041 120.300 0.032 0.000 2.625 118 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 118 Y C -0.208 175.720 175.900 0.045 0.000 1.123 118 Y CA -0.973 57.144 58.100 0.028 0.000 1.046 118 Y CB 0.923 39.336 38.460 -0.078 0.000 1.299 118 Y HN 0.855 nan 8.280 nan 0.000 0.464 119 S N 0.357 116.146 115.700 0.148 0.000 2.584 119 S HA 0.515 4.985 4.470 0.000 0.000 0.273 119 S C -0.002 174.581 174.600 -0.028 0.000 1.311 119 S CA 0.059 58.163 58.200 -0.160 0.000 1.034 119 S CB 0.754 63.883 63.200 -0.118 0.000 0.939 119 S HN 1.388 nan 8.310 nan 0.000 0.513 120 V N 0.908 120.804 119.914 -0.030 0.000 3.017 120 V HA 0.733 4.853 4.120 0.000 0.000 0.354 120 V C 0.670 177.095 176.094 0.552 0.000 1.389 120 V CA 0.136 62.532 62.300 0.160 0.000 1.163 120 V CB -0.808 31.083 31.823 0.114 0.000 1.178 120 V HN 1.457 nan 8.190 nan 0.000 0.547 121 G N 0.824 109.887 108.800 0.439 0.000 2.498 121 G HA2 0.258 4.218 3.960 0.000 0.000 0.651 121 G HA3 0.258 4.218 3.960 0.000 0.000 0.651 121 G C -0.923 174.263 174.900 0.476 0.000 1.284 121 G CA -0.056 45.337 45.100 0.489 0.000 0.950 121 G HN 1.601 nan 8.290 nan 0.000 0.511 122 Q N -0.932 119.145 119.800 0.462 0.000 2.545 122 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 122 Q C -0.907 175.284 176.000 0.319 0.000 0.975 122 Q CA -0.297 55.701 55.803 0.325 0.000 0.876 122 Q CB 1.601 30.409 28.738 0.115 0.000 1.472 122 Q HN 0.845 nan 8.270 nan 0.000 0.389 123 D N 1.160 121.710 120.400 0.251 0.000 2.541 123 D HA 0.367 5.007 4.640 0.000 0.000 0.276 123 D C 1.155 177.510 176.300 0.091 0.000 1.190 123 D CA -0.017 54.113 54.000 0.218 0.000 1.095 123 D CB -0.287 40.680 40.800 0.278 0.000 1.173 123 D HN 0.641 nan 8.370 nan 0.000 0.604 124 G N -1.491 107.354 108.800 0.076 0.000 2.471 124 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 124 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 124 G C 1.004 175.910 174.900 0.010 0.000 1.125 124 G CA 0.750 45.876 45.100 0.043 0.000 0.775 124 G HN 0.604 nan 8.290 nan 0.000 0.548 125 R N -0.665 119.824 120.500 -0.018 0.000 2.590 125 R HA 0.328 4.668 4.340 0.000 0.000 0.410 125 R C -0.073 176.153 176.300 -0.122 0.000 1.010 125 R CA -0.389 55.681 56.100 -0.050 0.000 1.155 125 R CB -0.099 30.183 30.300 -0.029 0.000 1.455 125 R HN 0.452 nan 8.270 nan 0.000 0.567 126 Q N 0.397 120.072 119.800 -0.210 0.000 2.647 126 Q HA 0.418 4.758 4.340 0.000 0.000 0.283 126 Q C -1.853 173.850 176.000 -0.495 0.000 0.943 126 Q CA -1.227 54.352 55.803 -0.373 0.000 0.813 126 Q CB 1.500 29.919 28.738 -0.532 0.000 1.477 126 Q HN 0.041 nan 8.270 nan 0.000 0.393 127 K N 0.781 120.919 120.400 -0.437 0.000 2.318 127 K HA 0.580 4.900 4.320 0.000 0.000 0.249 127 K C -1.262 175.134 176.600 -0.340 0.000 0.942 127 K CA -0.660 55.463 56.287 -0.274 0.000 0.808 127 K CB 1.920 34.411 32.500 -0.015 0.000 1.189 127 K HN 0.432 nan 8.250 nan 0.000 0.428 128 W N 1.305 122.600 121.300 -0.009 0.000 2.666 128 W HA 0.319 4.979 4.660 -0.000 0.000 0.334 128 W C -0.267 176.090 176.519 -0.270 0.000 1.051 128 W CA -0.442 56.851 57.345 -0.087 0.000 1.224 128 W CB 1.745 31.113 29.460 -0.152 0.000 1.405 128 W HN 0.630 nan 8.180 nan 0.000 0.513 129 H N 0.238 119.314 119.070 0.010 0.000 2.806 129 H HA 0.239 4.795 4.556 -0.000 0.000 0.367 129 H C -1.009 174.140 175.328 -0.299 0.000 1.136 129 H CA -0.663 55.298 56.048 -0.146 0.000 1.178 129 H CB 2.327 32.008 29.762 -0.135 0.000 1.718 129 H HN 0.213 nan 8.280 nan 0.000 0.540 130 E N 1.822 121.727 120.200 -0.492 0.000 2.134 130 E HA 0.409 4.759 4.350 0.000 0.000 0.278 130 E C -0.837 175.408 176.600 -0.593 0.000 0.959 130 E CA -0.657 55.392 56.400 -0.585 0.000 0.783 130 E CB 1.532 30.797 29.700 -0.725 0.000 1.095 130 E HN 0.197 nan 8.360 nan 0.000 0.399 131 V N 5.179 124.916 119.914 -0.296 0.000 2.472 131 V HA 0.364 4.484 4.120 0.000 0.000 0.290 131 V C 0.059 176.066 176.094 -0.145 0.000 1.037 131 V CA -0.656 61.526 62.300 -0.197 0.000 0.908 131 V CB 1.391 33.144 31.823 -0.117 0.000 0.985 131 V HN 0.597 nan 8.190 nan 0.000 0.454 132 I N 5.599 126.119 120.570 -0.083 0.000 2.321 132 I HA 0.440 4.610 4.170 0.000 0.000 0.291 132 I C -0.704 175.375 176.117 -0.063 0.000 0.998 132 I CA -0.219 61.064 61.300 -0.029 0.000 1.227 132 I CB 1.221 39.264 38.000 0.072 0.000 1.368 132 I HN 0.367 nan 8.210 nan 0.000 0.466 133 L N 7.070 128.222 121.223 -0.119 0.000 2.319 133 L HA 0.618 4.958 4.340 0.000 0.000 0.267 133 L C -0.513 176.271 176.870 -0.143 0.000 1.011 133 L CA -0.614 54.138 54.840 -0.147 0.000 0.818 133 L CB 1.810 43.727 42.059 -0.237 0.000 1.316 133 L HN 0.328 nan 8.230 nan 0.000 0.432 134 I N 0.549 121.036 120.570 -0.137 0.000 2.582 134 I HA 0.234 4.404 4.170 0.000 0.000 0.292 134 I C -0.884 175.163 176.117 -0.116 0.000 1.066 134 I CA -0.444 60.770 61.300 -0.144 0.000 1.053 134 I CB 1.894 39.779 38.000 -0.192 0.000 1.241 134 I HN 0.568 nan 8.210 nan 0.000 0.421 135 D N 8.605 128.949 120.400 -0.093 0.000 2.393 135 D HA 0.195 4.835 4.640 0.000 0.000 0.232 135 D C -1.503 174.772 176.300 -0.041 0.000 1.192 135 D CA -1.889 52.088 54.000 -0.039 0.000 0.882 135 D CB 1.426 42.233 40.800 0.012 0.000 1.038 135 D HN 0.241 nan 8.370 nan 0.000 0.499 136 P HA -0.071 nan 4.420 nan 0.000 0.231 136 P C 0.347 177.627 177.300 -0.032 0.000 1.158 136 P CA 0.517 63.575 63.100 -0.070 0.000 0.763 136 P CB 0.536 32.196 31.700 -0.067 0.000 0.805 137 N N -1.651 117.047 118.700 -0.004 0.000 2.220 137 N HA -0.016 4.724 4.740 0.000 0.000 0.195 137 N C 0.482 175.998 175.510 0.009 0.000 1.123 137 N CA 0.032 53.081 53.050 -0.002 0.000 0.874 137 N CB -0.161 38.322 38.487 -0.007 0.000 0.995 137 N HN 0.282 nan 8.380 nan 0.000 0.498 138 H N 3.521 122.563 119.070 -0.047 0.000 2.690 138 H HA 0.138 4.694 4.556 0.000 0.000 0.314 138 H C -1.504 173.796 175.328 -0.046 0.000 1.069 138 H CA -1.458 54.564 56.048 -0.043 0.000 1.436 138 H CB 1.748 31.481 29.762 -0.048 0.000 1.462 138 H HN -0.031 nan 8.280 nan 0.000 0.511 139 P HA -0.118 nan 4.420 nan 0.000 0.222 139 P C 1.010 178.423 177.300 0.188 0.000 1.147 139 P CA 1.161 64.327 63.100 0.110 0.000 0.790 139 P CB 0.100 31.808 31.700 0.013 0.000 0.780 140 A N -0.440 122.637 122.820 0.428 0.000 2.070 140 A HA -0.103 4.217 4.320 0.000 0.000 0.220 140 A C 2.206 179.771 177.584 -0.031 0.000 1.159 140 A CA 1.157 53.232 52.037 0.063 0.000 0.656 140 A CB -1.217 17.608 19.000 -0.291 0.000 0.800 140 A HN 0.213 nan 8.150 nan 0.000 0.453 141 I N -1.996 118.571 120.570 -0.005 0.000 3.616 141 I HA -0.082 4.088 4.170 0.000 0.000 0.296 141 I C 2.338 178.426 176.117 -0.048 0.000 1.226 141 I CA 0.281 61.543 61.300 -0.064 0.000 1.394 141 I CB -0.035 37.907 38.000 -0.097 0.000 1.171 141 I HN 0.297 nan 8.210 nan 0.000 0.442 142 Q N 0.803 120.597 119.800 -0.010 0.000 2.226 142 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 142 Q C 1.158 177.152 176.000 -0.010 0.000 0.975 142 Q CA 1.022 56.816 55.803 -0.016 0.000 0.866 142 Q CB 0.022 28.759 28.738 -0.003 0.000 0.915 142 Q HN 0.482 nan 8.270 nan 0.000 0.440 143 N N 0.518 119.216 118.700 -0.003 0.000 2.280 143 N HA -0.031 4.709 4.740 0.000 0.000 0.192 143 N C -0.363 175.144 175.510 -0.006 0.000 1.109 143 N CA 0.241 53.291 53.050 -0.000 0.000 0.855 143 N CB 0.429 38.919 38.487 0.006 0.000 0.974 143 N HN 0.161 nan 8.380 nan 0.000 0.482 144 D N 1.642 122.031 120.400 -0.020 0.000 2.336 144 D HA 0.026 4.666 4.640 0.000 0.000 0.249 144 D C 0.199 176.499 176.300 -0.000 0.000 1.213 144 D CA -0.146 53.841 54.000 -0.022 0.000 0.870 144 D CB 0.907 41.676 40.800 -0.051 0.000 1.076 144 D HN -0.058 nan 8.370 nan 0.000 0.483 145 D N 2.406 122.817 120.400 0.018 0.000 2.378 145 D HA -0.101 4.539 4.640 0.000 0.000 0.222 145 D C 0.278 176.628 176.300 0.083 0.000 0.980 145 D CA 0.689 54.716 54.000 0.045 0.000 0.907 145 D CB 0.406 41.227 40.800 0.035 0.000 0.899 145 D HN 0.498 nan 8.370 nan 0.000 0.527 146 D N -0.572 119.872 120.400 0.074 0.000 2.363 146 D HA 0.167 4.807 4.640 0.000 0.000 0.214 146 D C 1.547 177.965 176.300 0.196 0.000 1.093 146 D CA 0.049 54.126 54.000 0.128 0.000 0.837 146 D CB 1.040 41.884 40.800 0.073 0.000 0.948 146 D HN 0.250 nan 8.370 nan 0.000 0.507 147 L N -0.651 120.617 121.223 0.075 0.000 3.712 147 L HA -0.033 4.307 4.340 0.000 0.000 0.357 147 L C 1.829 178.432 176.870 -0.444 0.000 1.071 147 L CA 0.181 54.890 54.840 -0.219 0.000 1.346 147 L CB 0.118 42.048 42.059 -0.214 0.000 1.923 147 L HN -0.164 nan 8.230 nan 0.000 0.621 148 S N 0.924 116.533 115.700 -0.151 0.000 2.488 148 S HA -0.193 4.277 4.470 0.000 0.000 0.246 148 S C 1.660 176.208 174.600 -0.087 0.000 0.992 148 S CA 1.050 59.178 58.200 -0.120 0.000 0.963 148 S CB -0.732 62.456 63.200 -0.020 0.000 0.754 148 S HN 0.687 nan 8.310 nan 0.000 0.519 149 W N 0.998 122.295 121.300 -0.005 0.000 2.402 149 W HA 0.170 4.830 4.660 0.000 0.000 0.286 149 W C 1.476 177.995 176.519 -0.001 0.000 1.221 149 W CA 0.062 57.404 57.345 -0.003 0.000 1.257 149 W CB -0.740 28.717 29.460 -0.005 0.000 1.120 149 W HN 0.358 nan 8.180 nan 0.000 0.551 150 I N 1.252 121.340 120.570 -0.803 0.000 3.684 150 I HA -0.019 4.151 4.170 0.000 0.000 0.308 150 I C 0.675 176.600 176.117 -0.320 0.000 1.263 150 I CA 0.246 61.088 61.300 -0.763 0.000 1.174 150 I CB -0.280 36.880 38.000 -1.400 0.000 1.021 150 I HN -0.033 nan 8.210 nan 0.000 0.451 151 C N 0.794 119.994 119.300 -0.168 0.000 3.188 151 C HA 0.420 4.880 4.460 0.000 0.000 0.315 151 C C 1.530 176.509 174.990 -0.019 0.000 1.285 151 C CA -0.270 58.695 59.018 -0.088 0.000 1.729 151 C CB -0.705 26.991 27.740 -0.074 0.000 2.257 151 C HN 0.576 nan 8.230 nan 0.000 0.645 152 A N 1.463 124.297 122.820 0.024 0.000 2.483 152 A HA 0.196 4.516 4.320 0.000 0.000 0.238 152 A C 0.931 178.541 177.584 0.043 0.000 1.070 152 A CA 0.322 52.387 52.037 0.047 0.000 0.770 152 A CB 0.220 19.270 19.000 0.083 0.000 1.008 152 A HN 0.473 nan 8.150 nan 0.000 0.497 153 D N 1.221 121.642 120.400 0.036 0.000 2.158 153 D HA -0.181 4.459 4.640 0.000 0.000 0.197 153 D C 1.139 177.467 176.300 0.046 0.000 0.995 153 D CA 2.018 56.039 54.000 0.034 0.000 0.846 153 D CB -0.313 40.504 40.800 0.028 0.000 0.941 153 D HN 0.829 nan 8.370 nan 0.000 0.456 154 D N -0.093 120.340 120.400 0.054 0.000 2.392 154 D HA -0.116 4.524 4.640 0.000 0.000 0.228 154 D C 1.239 177.586 176.300 0.079 0.000 1.003 154 D CA 0.460 54.497 54.000 0.061 0.000 0.917 154 D CB -0.215 40.619 40.800 0.056 0.000 0.890 154 D HN 0.062 nan 8.370 nan 0.000 0.532 155 Q N -0.056 119.796 119.800 0.087 0.000 2.247 155 Q HA 0.314 4.654 4.340 0.000 0.000 0.204 155 Q C 0.139 176.186 176.000 0.079 0.000 0.872 155 Q CA -0.075 55.791 55.803 0.106 0.000 0.951 155 Q CB 0.701 29.514 28.738 0.126 0.000 1.099 155 Q HN 0.416 nan 8.270 nan 0.000 0.501 156 A N 1.779 124.642 122.820 0.071 0.000 2.492 156 A HA 0.111 4.431 4.320 0.000 0.000 0.254 156 A C 0.122 177.777 177.584 0.118 0.000 1.091 156 A CA -0.021 52.062 52.037 0.077 0.000 0.768 156 A CB 0.078 19.115 19.000 0.062 0.000 1.028 156 A HN 0.376 nan 8.150 nan 0.000 0.498 157 D N 0.786 121.285 120.400 0.164 0.000 2.837 157 D HA -0.231 4.409 4.640 0.000 0.000 0.230 157 D C 1.421 177.849 176.300 0.213 0.000 1.152 157 D CA 1.321 55.511 54.000 0.317 0.000 0.736 157 D CB -0.832 40.201 40.800 0.388 0.000 1.084 157 D HN 0.946 nan 8.370 nan 0.000 0.429 158 R N -0.339 120.220 120.500 0.099 0.000 2.119 158 R HA -0.169 4.171 4.340 0.000 0.000 0.246 158 R C 2.030 178.322 176.300 -0.013 0.000 1.146 158 R CA 1.667 57.804 56.100 0.061 0.000 0.962 158 R CB -0.844 29.502 30.300 0.077 0.000 0.863 158 R HN 0.290 nan 8.270 nan 0.000 0.442 159 V N 1.259 121.083 119.914 -0.150 0.000 2.332 159 V HA -0.215 3.905 4.120 0.000 0.000 0.248 159 V C 1.828 177.739 176.094 -0.305 0.000 1.055 159 V CA 1.712 63.831 62.300 -0.300 0.000 1.038 159 V CB -0.478 31.028 31.823 -0.529 0.000 0.651 159 V HN 0.366 nan 8.190 nan 0.000 0.450 160 F N 0.238 120.196 119.950 0.014 0.000 2.546 160 F HA 0.072 4.599 4.527 0.000 0.000 0.298 160 F C 2.244 178.049 175.800 0.008 0.000 1.120 160 F CA 0.783 58.788 58.000 0.008 0.000 1.456 160 F CB -0.179 38.826 39.000 0.008 0.000 1.088 160 F HN 0.083 nan 8.300 nan 0.000 0.572 161 R N -0.194 120.384 120.500 0.130 0.000 2.509 161 R HA 0.268 4.608 4.340 0.000 0.000 0.300 161 R C 1.234 177.560 176.300 0.043 0.000 0.985 161 R CA 0.411 56.564 56.100 0.088 0.000 1.092 161 R CB 0.478 30.831 30.300 0.088 0.000 1.237 161 R HN 0.228 nan 8.270 nan 0.000 0.546 162 G N 1.470 110.280 108.800 0.017 0.000 2.179 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 162 G C 0.584 175.483 174.900 -0.000 0.000 1.010 162 G CA 0.070 45.169 45.100 -0.002 0.000 0.736 162 G HN 0.322 nan 8.290 nan 0.000 0.513 163 L N -0.031 121.197 121.223 0.008 0.000 2.591 163 L HA 0.141 4.481 4.340 0.000 0.000 0.228 163 L C 1.837 178.717 176.870 0.017 0.000 1.133 163 L CA 0.527 55.378 54.840 0.018 0.000 0.880 163 L CB -0.232 41.853 42.059 0.043 0.000 1.033 163 L HN 0.299 nan 8.230 nan 0.000 0.450 164 T N -0.317 114.237 114.554 -0.001 0.000 2.813 164 T HA 0.199 4.549 4.350 0.000 0.000 0.297 164 T C 1.391 176.090 174.700 -0.003 0.000 1.036 164 T CA 0.451 62.551 62.100 0.001 0.000 1.044 164 T CB 1.736 70.581 68.868 -0.038 0.000 0.993 164 T HN 0.337 nan 8.240 nan 0.000 0.535 165 G N 1.026 109.829 108.800 0.006 0.000 2.421 165 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 165 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 165 G C 1.725 176.622 174.900 -0.005 0.000 1.171 165 G CA 0.831 45.932 45.100 0.001 0.000 0.775 165 G HN 0.822 nan 8.290 nan 0.000 0.543 166 A N 0.632 123.446 122.820 -0.010 0.000 2.067 166 A HA 0.228 4.548 4.320 0.000 0.000 0.219 166 A C 2.588 180.157 177.584 -0.025 0.000 1.158 166 A CA 1.881 53.908 52.037 -0.018 0.000 0.661 166 A CB -0.711 18.268 19.000 -0.035 0.000 0.801 166 A HN 0.497 nan 8.150 nan 0.000 0.452 167 G N -0.490 108.293 108.800 -0.029 0.000 2.394 167 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 167 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 167 G C 1.752 176.643 174.900 -0.016 0.000 1.165 167 G CA 0.709 45.793 45.100 -0.027 0.000 0.784 167 G HN 0.536 nan 8.290 nan 0.000 0.535 168 R N -0.182 120.310 120.500 -0.013 0.000 2.115 168 R HA 0.094 4.434 4.340 0.000 0.000 0.230 168 R C 2.776 179.070 176.300 -0.009 0.000 1.111 168 R CA 0.785 56.879 56.100 -0.011 0.000 0.976 168 R CB -0.131 30.160 30.300 -0.015 0.000 0.870 168 R HN 0.248 nan 8.270 nan 0.000 0.445 169 R N -0.070 120.425 120.500 -0.008 0.000 2.073 169 R HA -0.058 4.282 4.340 0.000 0.000 0.229 169 R C 1.964 178.262 176.300 -0.003 0.000 1.120 169 R CA 1.430 57.528 56.100 -0.004 0.000 0.967 169 R CB -0.312 29.989 30.300 0.001 0.000 0.862 169 R HN 0.132 nan 8.270 nan 0.000 0.436 170 N N 1.009 119.706 118.700 -0.006 0.000 2.364 170 N HA -0.138 4.602 4.740 0.000 0.000 0.183 170 N C 1.036 176.544 175.510 -0.004 0.000 1.022 170 N CA 1.068 54.114 53.050 -0.006 0.000 0.883 170 N CB 0.155 38.634 38.487 -0.014 0.000 0.965 170 N HN 0.068 nan 8.380 nan 0.000 0.438 171 R N -0.714 119.783 120.500 -0.005 0.000 2.320 171 R HA 0.162 4.502 4.340 0.000 0.000 0.211 171 R C 0.610 176.909 176.300 -0.002 0.000 0.931 171 R CA 0.520 56.619 56.100 -0.002 0.000 1.071 171 R CB -0.078 30.220 30.300 -0.002 0.000 1.025 171 R HN 0.265 nan 8.270 nan 0.000 0.495 172 G N 1.441 110.240 108.800 -0.002 0.000 2.246 172 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 172 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 172 G C 0.392 175.290 174.900 -0.003 0.000 1.055 172 G CA -0.051 45.048 45.100 -0.001 0.000 0.851 172 G HN 0.350 nan 8.290 nan 0.000 0.500 173 L N -0.078 121.142 121.223 -0.005 0.000 2.607 173 L HA 0.134 4.474 4.340 0.000 0.000 0.228 173 L C 2.525 179.390 176.870 -0.008 0.000 1.123 173 L CA 0.658 55.494 54.840 -0.007 0.000 0.890 173 L CB 0.071 42.124 42.059 -0.009 0.000 1.103 173 L HN 0.293 nan 8.230 nan 0.000 0.468 174 S N 0.298 115.994 115.700 -0.006 0.000 2.353 174 S HA -0.085 4.385 4.470 0.000 0.000 0.222 174 S C 1.295 175.891 174.600 -0.006 0.000 1.035 174 S CA 1.087 59.284 58.200 -0.006 0.000 1.025 174 S CB -0.388 62.811 63.200 -0.002 0.000 0.902 174 S HN 0.521 nan 8.310 nan 0.000 0.440 175 G N 0.654 109.452 108.800 -0.005 0.000 2.406 175 G HA2 0.304 4.264 3.960 0.000 0.000 0.251 175 G HA3 0.304 4.264 3.960 0.000 0.000 0.251 175 G C 0.256 175.153 174.900 -0.006 0.000 1.271 175 G CA -0.475 44.622 45.100 -0.005 0.000 0.859 175 G HN 0.331 nan 8.290 nan 0.000 0.540 176 K N 1.725 122.120 120.400 -0.007 0.000 2.354 176 K HA 0.148 4.468 4.320 0.000 0.000 0.194 176 K C 1.609 178.205 176.600 -0.006 0.000 1.038 176 K CA 0.389 56.671 56.287 -0.008 0.000 1.052 176 K CB 0.992 33.486 32.500 -0.010 0.000 0.861 176 K HN 0.520 nan 8.250 nan 0.000 0.535 177 G N 1.362 110.159 108.800 -0.005 0.000 3.410 177 G HA2 0.082 4.042 3.960 0.000 0.000 0.189 177 G HA3 0.082 4.042 3.960 0.000 0.000 0.189 177 G C -0.833 174.065 174.900 -0.003 0.000 1.404 177 G CA -0.414 44.684 45.100 -0.004 0.000 0.898 177 G HN -0.049 nan 8.290 nan 0.000 0.650 178 K N 0.558 120.957 120.400 -0.002 0.000 2.485 178 K HA 0.332 4.652 4.320 0.000 0.000 0.277 178 K C 1.064 177.663 176.600 -0.001 0.000 0.990 178 K CA 1.112 57.398 56.287 -0.001 0.000 0.994 178 K CB 0.214 32.714 32.500 -0.001 0.000 0.906 178 K HN 1.133 nan 8.250 nan 0.000 0.488 179 G N 1.757 110.556 108.800 -0.001 0.000 2.234 179 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 179 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 179 G C 0.344 175.243 174.900 -0.001 0.000 0.997 179 G CA 0.472 45.572 45.100 -0.000 0.000 0.623 179 G HN 0.773 nan 8.290 nan 0.000 0.514 180 S N 0.129 115.828 115.700 -0.001 0.000 2.561 180 S HA 0.480 4.950 4.470 0.000 0.000 0.245 180 S C 1.177 175.776 174.600 -0.002 0.000 1.001 180 S CA 0.765 58.964 58.200 -0.002 0.000 1.002 180 S CB 0.754 63.952 63.200 -0.003 0.000 0.805 180 S HN 0.333 nan 8.310 nan 0.000 0.458 181 E N 2.685 122.884 120.200 -0.001 0.000 2.077 181 E HA -0.050 4.300 4.350 0.000 0.000 0.193 181 E C 1.291 177.891 176.600 -0.001 0.000 0.989 181 E CA 1.161 57.560 56.400 -0.001 0.000 0.800 181 E CB -0.099 29.600 29.700 -0.001 0.000 0.746 181 E HN 0.624 nan 8.360 nan 0.000 0.452 182 K N -0.026 120.374 120.400 -0.001 0.000 2.437 182 K HA 0.154 4.474 4.320 0.000 0.000 0.205 182 K C 1.044 177.644 176.600 -0.000 0.000 1.026 182 K CA 0.692 56.979 56.287 -0.000 0.000 1.153 182 K CB 0.808 33.308 32.500 0.000 0.000 0.863 182 K HN 0.197 nan 8.250 nan 0.000 0.502 183 T N -2.247 112.306 114.554 -0.001 0.000 3.114 183 T HA 0.076 4.426 4.350 0.000 0.000 0.240 183 T C 0.972 175.671 174.700 -0.002 0.000 0.983 183 T CA -0.281 61.819 62.100 -0.001 0.000 1.151 183 T CB 0.114 68.981 68.868 -0.001 0.000 0.974 183 T HN 0.020 nan 8.240 nan 0.000 0.442 184 R N 2.644 123.143 120.500 -0.003 0.000 2.459 184 R HA 0.358 4.698 4.340 0.000 0.000 0.281 184 R C -1.636 174.663 176.300 -0.003 0.000 1.050 184 R CA -1.847 54.251 56.100 -0.004 0.000 1.055 184 R CB 1.047 31.343 30.300 -0.006 0.000 1.045 184 R HN 0.121 nan 8.270 nan 0.000 0.495 185 P HA -0.017 nan 4.420 nan 0.000 0.227 185 P C -0.496 176.803 177.300 -0.001 0.000 1.161 185 P CA 0.633 63.731 63.100 -0.003 0.000 0.788 185 P CB 0.427 32.125 31.700 -0.002 0.000 0.822 186 S N -2.206 113.494 115.700 0.001 0.000 2.565 186 S HA 0.327 4.797 4.470 0.000 0.000 0.269 186 S C 0.534 175.136 174.600 0.003 0.000 1.153 186 S CA -0.836 57.366 58.200 0.003 0.000 0.835 186 S CB 0.634 63.837 63.200 0.005 0.000 1.122 186 S HN -0.141 nan 8.310 nan 0.000 0.462 187 L N 1.186 122.411 121.223 0.004 0.000 2.027 187 L HA 0.128 4.468 4.340 0.000 0.000 0.206 187 L C 2.934 179.807 176.870 0.004 0.000 1.074 187 L CA 1.372 56.215 54.840 0.004 0.000 0.745 187 L CB -0.411 41.651 42.059 0.005 0.000 0.898 187 L HN 0.852 nan 8.230 nan 0.000 0.433 188 R N 0.201 120.704 120.500 0.006 0.000 2.120 188 R HA -0.159 4.181 4.340 0.000 0.000 0.234 188 R C 2.499 178.801 176.300 0.005 0.000 1.123 188 R CA 1.557 57.660 56.100 0.006 0.000 0.975 188 R CB -0.089 30.216 30.300 0.008 0.000 0.866 188 R HN 0.466 nan 8.270 nan 0.000 0.446 189 S N -0.014 115.688 115.700 0.004 0.000 2.428 189 S HA -0.020 4.450 4.470 0.000 0.000 0.230 189 S C 1.063 175.664 174.600 0.002 0.000 1.014 189 S CA 0.690 58.892 58.200 0.003 0.000 0.957 189 S CB -0.048 63.154 63.200 0.003 0.000 0.784 189 S HN 0.323 nan 8.310 nan 0.000 0.499 190 N N 1.790 120.491 118.700 0.002 0.000 2.346 190 N HA 0.230 4.970 4.740 0.000 0.000 0.225 190 N C 0.896 176.407 175.510 0.001 0.000 1.144 190 N CA 0.616 53.667 53.050 0.001 0.000 0.837 190 N CB 0.149 38.636 38.487 0.001 0.000 1.069 190 N HN 0.662 nan 8.380 nan 0.000 0.487 191 G N 0.869 109.670 108.800 0.002 0.000 2.283 191 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 191 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 191 G C 0.821 175.722 174.900 0.002 0.000 1.029 191 G CA 0.454 45.555 45.100 0.002 0.000 0.840 191 G HN 0.661 nan 8.290 nan 0.000 0.505 192 G N -0.841 107.960 108.800 0.003 0.000 2.393 192 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 192 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 192 G C 0.631 175.532 174.900 0.002 0.000 0.990 192 G CA 1.098 46.200 45.100 0.003 0.000 1.118 192 G HN 1.021 nan 8.290 nan 0.000 0.513 193 K N -0.635 119.766 120.400 0.001 0.000 2.438 193 K HA 0.527 4.847 4.320 0.000 0.000 0.205 193 K C 1.205 177.806 176.600 0.001 0.000 1.033 193 K CA 0.391 56.678 56.287 0.001 0.000 1.089 193 K CB 0.964 33.464 32.500 0.000 0.000 0.857 193 K HN 0.560 nan 8.250 nan 0.000 0.522 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.001 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486