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 3gxk_1_D DATA FIRST_RESID 4 DATA SEQUENCE GYGDITQVET SGASSKTSRQ DKLEYDGVRA SHTMAQTDAG RMEKYKSFIN DATA SEQUENCE NVAKKHVVDP AVIAAIISRE SRAGNVIFNT TPPGWGDNYN GFGLMQVDKR DATA SEQUENCE YHEPRGAWNS EEHIDQATGI LVNFIQLIQK KFPSWSTEQQ LKGAIAAYNT DATA SEQUENCE GDGRVESYES VDSRTTGKDY SNDVVARAQW YKKNGF 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.934 174.900 0.057 0.000 0.946 4 G CA 0.000 45.228 45.100 0.214 0.000 0.502 5 Y N 2.460 122.797 120.300 0.062 0.000 2.466 5 Y HA 0.510 5.060 4.550 -0.000 0.000 0.272 5 Y C 1.444 177.390 175.900 0.077 0.000 1.169 5 Y CA -0.084 58.060 58.100 0.074 0.000 1.285 5 Y CB 0.275 38.781 38.460 0.076 0.000 1.078 5 Y HN 1.036 nan 8.280 nan 0.000 0.523 6 G N 0.248 109.167 108.800 0.198 0.000 2.515 6 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 6 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 6 G C -1.765 173.200 174.900 0.108 0.000 1.274 6 G CA -0.961 44.223 45.100 0.140 0.000 0.874 6 G HN 0.023 nan 8.290 nan 0.000 0.631 7 D N 0.497 120.945 120.400 0.080 0.000 2.454 7 D HA 0.413 5.053 4.640 -0.001 0.000 0.225 7 D C 1.557 177.896 176.300 0.065 0.000 1.081 7 D CA -0.737 53.303 54.000 0.065 0.000 0.864 7 D CB 1.237 42.065 40.800 0.046 0.000 1.040 7 D HN 0.381 nan 8.370 nan 0.000 0.517 8 I N 3.674 124.288 120.570 0.073 0.000 2.315 8 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 8 I C 2.142 178.297 176.117 0.063 0.000 1.125 8 I CA 2.035 63.378 61.300 0.072 0.000 1.392 8 I CB -0.375 37.672 38.000 0.079 0.000 1.065 8 I HN 0.556 nan 8.210 nan 0.000 0.424 9 T N -2.365 112.221 114.554 0.054 0.000 3.085 9 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 9 T C 1.381 176.104 174.700 0.038 0.000 1.127 9 T CA 0.993 63.120 62.100 0.045 0.000 1.103 9 T CB -0.351 68.537 68.868 0.033 0.000 0.921 9 T HN 0.606 nan 8.240 nan 0.000 0.510 10 Q N 0.629 120.451 119.800 0.037 0.000 2.194 10 Q HA 0.335 4.675 4.340 -0.001 0.000 0.214 10 Q C -0.286 175.730 176.000 0.027 0.000 0.838 10 Q CA -0.304 55.515 55.803 0.027 0.000 0.972 10 Q CB 0.930 29.680 28.738 0.019 0.000 1.131 10 Q HN 0.367 nan 8.270 nan 0.000 0.498 11 V N 2.006 121.945 119.914 0.042 0.000 2.555 11 V HA 0.029 4.148 4.120 -0.001 0.000 0.286 11 V C 0.397 176.520 176.094 0.049 0.000 1.044 11 V CA -0.092 62.238 62.300 0.050 0.000 1.026 11 V CB 1.143 33.005 31.823 0.065 0.000 0.981 11 V HN 0.227 nan 8.190 nan 0.000 0.480 12 E N 2.389 122.627 120.200 0.062 0.000 2.316 12 E HA 0.389 4.739 4.350 -0.001 0.000 0.275 12 E C -0.312 176.312 176.600 0.041 0.000 1.029 12 E CA -0.031 56.404 56.400 0.059 0.000 0.871 12 E CB 1.018 30.773 29.700 0.091 0.000 1.022 12 E HN 0.801 nan 8.360 nan 0.000 0.418 13 T N 1.171 115.733 114.554 0.014 0.000 2.933 13 T HA 0.202 4.551 4.350 -0.001 0.000 0.305 13 T C 0.134 174.816 174.700 -0.031 0.000 1.092 13 T CA -0.390 61.702 62.100 -0.014 0.000 1.008 13 T CB 1.230 70.095 68.868 -0.006 0.000 1.102 13 T HN 0.361 nan 8.240 nan 0.000 0.469 14 S N 2.163 117.834 115.700 -0.048 0.000 2.554 14 S HA 0.554 5.024 4.470 -0.001 0.000 0.226 14 S C 1.367 175.931 174.600 -0.060 0.000 0.980 14 S CA 0.373 58.542 58.200 -0.051 0.000 0.939 14 S CB -0.566 62.603 63.200 -0.052 0.000 0.832 14 S HN 1.818 nan 8.310 nan 0.000 0.486 15 G N 1.776 110.535 108.800 -0.067 0.000 2.601 15 G HA2 0.044 4.003 3.960 -0.001 0.000 0.261 15 G HA3 0.044 4.003 3.960 -0.001 0.000 0.261 15 G C 0.161 175.019 174.900 -0.068 0.000 1.289 15 G CA -0.434 44.618 45.100 -0.080 0.000 0.920 15 G HN 1.510 nan 8.290 nan 0.000 0.571 16 A N -0.076 122.702 122.820 -0.071 0.000 2.477 16 A HA 0.653 4.972 4.320 -0.001 0.000 0.246 16 A C 1.201 178.757 177.584 -0.047 0.000 1.078 16 A CA 1.180 53.179 52.037 -0.062 0.000 0.770 16 A CB -0.020 18.937 19.000 -0.072 0.000 1.011 16 A HN 2.445 nan 8.150 nan 0.000 0.494 17 S N 2.025 117.701 115.700 -0.039 0.000 2.589 17 S HA 0.175 4.645 4.470 -0.001 0.000 0.265 17 S C 1.343 175.920 174.600 -0.039 0.000 1.342 17 S CA -0.004 58.177 58.200 -0.032 0.000 1.005 17 S CB 0.668 63.854 63.200 -0.022 0.000 0.909 17 S HN 1.427 nan 8.310 nan 0.000 0.555 18 S N 1.580 117.260 115.700 -0.033 0.000 2.370 18 S HA -0.252 4.217 4.470 -0.001 0.000 0.226 18 S C 1.725 176.298 174.600 -0.044 0.000 1.033 18 S CA 1.323 59.499 58.200 -0.041 0.000 1.011 18 S CB -0.744 62.438 63.200 -0.029 0.000 0.852 18 S HN 0.868 nan 8.310 nan 0.000 0.457 19 K N 1.229 121.610 120.400 -0.032 0.000 2.009 19 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 19 K C 2.479 179.059 176.600 -0.034 0.000 1.049 19 K CA 1.969 58.239 56.287 -0.028 0.000 0.929 19 K CB -0.775 31.715 32.500 -0.016 0.000 0.714 19 K HN 0.490 nan 8.250 nan 0.000 0.440 20 T N -0.627 113.906 114.554 -0.034 0.000 2.821 20 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 20 T C 1.971 176.632 174.700 -0.065 0.000 1.046 20 T CA 1.918 63.994 62.100 -0.040 0.000 1.139 20 T CB -0.450 68.401 68.868 -0.029 0.000 0.871 20 T HN 0.457 nan 8.240 nan 0.000 0.454 21 S N 0.549 116.198 115.700 -0.085 0.000 2.423 21 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 21 S C 2.219 176.735 174.600 -0.141 0.000 1.014 21 S CA 0.791 58.911 58.200 -0.133 0.000 0.965 21 S CB -0.673 62.426 63.200 -0.168 0.000 0.785 21 S HN 0.597 nan 8.310 nan 0.000 0.495 22 R N 1.094 121.533 120.500 -0.103 0.000 2.200 22 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 22 R C 2.517 178.773 176.300 -0.073 0.000 1.127 22 R CA 1.507 57.555 56.100 -0.086 0.000 0.989 22 R CB -0.304 29.960 30.300 -0.060 0.000 0.869 22 R HN 0.630 nan 8.270 nan 0.000 0.459 23 Q N -0.432 119.328 119.800 -0.066 0.000 2.170 23 Q HA -0.150 4.190 4.340 -0.001 0.000 0.203 23 Q C 0.551 176.516 176.000 -0.058 0.000 0.976 23 Q CA 1.251 57.023 55.803 -0.051 0.000 0.858 23 Q CB 0.181 28.895 28.738 -0.041 0.000 0.907 23 Q HN 0.252 nan 8.270 nan 0.000 0.433 24 D N -0.267 120.083 120.400 -0.084 0.000 2.388 24 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 24 D C -0.645 175.594 176.300 -0.102 0.000 1.133 24 D CA 0.009 53.957 54.000 -0.087 0.000 0.831 24 D CB 0.279 41.018 40.800 -0.103 0.000 0.962 24 D HN 0.047 nan 8.370 nan 0.000 0.502 25 K N 0.124 120.465 120.400 -0.097 0.000 3.077 25 K HA -0.187 4.132 4.320 -0.001 0.000 0.264 25 K C -0.420 176.096 176.600 -0.140 0.000 1.008 25 K CA 0.321 56.552 56.287 -0.093 0.000 0.740 25 K CB -1.522 30.941 32.500 -0.061 0.000 1.273 25 K HN 0.306 nan 8.250 nan 0.000 0.477 26 L N 1.021 122.110 121.223 -0.223 0.000 2.312 26 L HA 0.120 4.459 4.340 -0.001 0.000 0.281 26 L C 1.708 178.383 176.870 -0.325 0.000 1.070 26 L CA -0.193 54.405 54.840 -0.403 0.000 0.805 26 L CB 0.948 42.586 42.059 -0.702 0.000 1.174 26 L HN 0.290 nan 8.230 nan 0.000 0.434 27 E N 2.704 122.752 120.200 -0.253 0.000 2.445 27 E HA 0.009 4.359 4.350 -0.001 0.000 0.189 27 E C -0.698 175.925 176.600 0.038 0.000 1.069 27 E CA -0.019 56.343 56.400 -0.063 0.000 0.871 27 E CB 0.110 29.836 29.700 0.043 0.000 0.991 27 E HN 0.574 nan 8.360 nan 0.000 0.481 28 Y N -0.717 119.565 120.300 -0.030 0.000 2.644 28 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 28 Y C -0.777 175.096 175.900 -0.044 0.000 1.119 28 Y CA -1.519 56.561 58.100 -0.034 0.000 1.060 28 Y CB 0.939 39.378 38.460 -0.035 0.000 1.294 28 Y HN -0.051 nan 8.280 nan 0.000 0.472 29 D N -0.513 119.979 120.400 0.152 0.000 2.808 29 D HA 0.710 5.350 4.640 -0.001 0.000 0.249 29 D C 0.586 176.931 176.300 0.075 0.000 1.151 29 D CA -0.247 53.782 54.000 0.049 0.000 1.089 29 D CB 0.822 41.618 40.800 -0.005 0.000 1.295 29 D HN 1.350 nan 8.370 nan 0.000 0.631 30 G N -1.429 107.372 108.800 0.001 0.000 2.632 30 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.224 30 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.224 30 G C 0.834 175.688 174.900 -0.077 0.000 1.341 30 G CA 0.235 45.315 45.100 -0.032 0.000 0.880 30 G HN 0.969 nan 8.290 nan 0.000 0.566 31 V N 1.159 120.991 119.914 -0.136 0.000 2.407 31 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 31 V C 3.038 178.869 176.094 -0.438 0.000 1.055 31 V CA 2.901 65.019 62.300 -0.302 0.000 1.049 31 V CB -0.666 30.978 31.823 -0.298 0.000 0.662 31 V HN 0.642 nan 8.190 nan 0.000 0.455 32 R N 0.282 120.651 120.500 -0.218 0.000 2.105 32 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 32 R C 2.401 178.760 176.300 0.098 0.000 1.135 32 R CA 1.529 57.566 56.100 -0.104 0.000 0.967 32 R CB -0.549 29.663 30.300 -0.147 0.000 0.861 32 R HN 0.550 nan 8.270 nan 0.000 0.442 33 A N 0.568 123.484 122.820 0.161 0.000 1.897 33 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 33 A C 2.242 179.803 177.584 -0.039 0.000 1.181 33 A CA 1.332 53.434 52.037 0.109 0.000 0.620 33 A CB -0.299 18.686 19.000 -0.024 0.000 0.821 33 A HN 0.187 nan 8.150 nan 0.000 0.443 34 S N -0.692 114.954 115.700 -0.090 0.000 2.370 34 S HA -0.192 4.278 4.470 -0.001 0.000 0.226 34 S C 1.731 176.278 174.600 -0.088 0.000 1.033 34 S CA 1.555 59.694 58.200 -0.101 0.000 1.011 34 S CB -0.609 62.531 63.200 -0.101 0.000 0.852 34 S HN 0.800 nan 8.310 nan 0.000 0.457 35 H N 0.316 119.291 119.070 -0.158 0.000 2.353 35 H HA -0.046 4.510 4.556 -0.001 0.000 0.300 35 H C 2.372 177.356 175.328 -0.573 0.000 1.090 35 H CA 1.375 57.215 56.048 -0.346 0.000 1.327 35 H CB -0.125 29.586 29.762 -0.086 0.000 1.383 35 H HN 0.298 nan 8.280 nan 0.000 0.508 36 T N 0.797 115.262 114.554 -0.147 0.000 2.708 36 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 36 T C 2.086 176.636 174.700 -0.250 0.000 1.037 36 T CA 1.242 63.245 62.100 -0.162 0.000 1.146 36 T CB -0.157 68.729 68.868 0.030 0.000 0.865 36 T HN 0.277 nan 8.240 nan 0.000 0.435 37 M N 0.891 120.367 119.600 -0.207 0.000 2.159 37 M HA -0.009 4.470 4.480 -0.001 0.000 0.263 37 M C 2.798 178.952 176.300 -0.245 0.000 1.063 37 M CA 1.405 56.595 55.300 -0.183 0.000 1.110 37 M CB -0.441 32.082 32.600 -0.128 0.000 1.374 37 M HN 0.294 nan 8.290 nan 0.000 0.411 38 A N -0.031 122.546 122.820 -0.404 0.000 1.877 38 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 38 A C 2.047 179.170 177.584 -0.768 0.000 1.186 38 A CA 1.889 53.581 52.037 -0.576 0.000 0.620 38 A CB -0.884 17.572 19.000 -0.907 0.000 0.822 38 A HN 0.584 nan 8.150 nan 0.000 0.443 39 Q N -0.707 118.375 119.800 -1.197 0.000 2.061 39 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 39 Q C 2.005 177.822 176.000 -0.306 0.000 0.984 39 Q CA 2.260 57.470 55.803 -0.990 0.000 0.846 39 Q CB -0.409 27.860 28.738 -0.781 0.000 0.902 39 Q HN 0.581 nan 8.270 nan 0.000 0.421 40 T N 1.306 115.725 114.554 -0.225 0.000 2.737 40 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 40 T C 0.799 175.492 174.700 -0.013 0.000 1.040 40 T CA 1.616 63.666 62.100 -0.084 0.000 1.142 40 T CB -0.237 68.586 68.868 -0.075 0.000 0.861 40 T HN 0.389 nan 8.240 nan 0.000 0.456 41 D N 0.489 120.896 120.400 0.011 0.000 2.340 41 D HA 0.287 4.926 4.640 -0.001 0.000 0.220 41 D C 2.006 178.423 176.300 0.195 0.000 1.039 41 D CA 0.305 54.372 54.000 0.111 0.000 0.866 41 D CB -0.199 40.688 40.800 0.146 0.000 0.913 41 D HN 0.388 nan 8.370 nan 0.000 0.523 42 A N 0.690 123.651 122.820 0.235 0.000 1.969 42 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 42 A C 2.280 180.022 177.584 0.262 0.000 1.169 42 A CA 1.655 53.935 52.037 0.405 0.000 0.635 42 A CB -0.727 18.624 19.000 0.584 0.000 0.810 42 A HN 0.286 nan 8.150 nan 0.000 0.445 43 G N -0.724 108.173 108.800 0.161 0.000 2.394 43 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 43 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 43 G C 1.724 176.656 174.900 0.053 0.000 1.165 43 G CA 0.839 45.995 45.100 0.094 0.000 0.784 43 G HN 0.515 nan 8.290 nan 0.000 0.535 44 R N -0.852 119.685 120.500 0.061 0.000 2.148 44 R HA 0.080 4.420 4.340 -0.001 0.000 0.227 44 R C 2.359 178.685 176.300 0.044 0.000 1.103 44 R CA 1.161 57.280 56.100 0.031 0.000 0.983 44 R CB -0.196 30.148 30.300 0.074 0.000 0.874 44 R HN 0.361 nan 8.270 nan 0.000 0.451 45 M N 0.628 120.306 119.600 0.131 0.000 2.319 45 M HA -0.083 4.397 4.480 -0.001 0.000 0.265 45 M C 1.650 178.042 176.300 0.153 0.000 1.068 45 M CA 1.501 56.916 55.300 0.191 0.000 1.118 45 M CB 0.064 32.732 32.600 0.114 0.000 1.395 45 M HN 0.014 nan 8.290 nan 0.000 0.435 46 E N 0.852 121.098 120.200 0.078 0.000 2.097 46 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 46 E C 1.672 178.198 176.600 -0.123 0.000 1.000 46 E CA 2.185 58.590 56.400 0.008 0.000 0.804 46 E CB -0.260 29.427 29.700 -0.022 0.000 0.740 46 E HN 0.715 nan 8.360 nan 0.000 0.454 47 K N -1.161 119.066 120.400 -0.288 0.000 2.288 47 K HA -0.137 4.182 4.320 -0.001 0.000 0.201 47 K C 1.155 177.427 176.600 -0.547 0.000 1.048 47 K CA 1.220 57.235 56.287 -0.453 0.000 0.956 47 K CB -0.280 31.863 32.500 -0.595 0.000 0.746 47 K HN 0.177 nan 8.250 nan 0.000 0.461 48 Y N 1.809 122.040 120.300 -0.116 0.000 2.511 48 Y HA 0.149 4.698 4.550 -0.001 0.000 0.279 48 Y C 2.127 178.019 175.900 -0.014 0.000 1.157 48 Y CA -0.168 57.871 58.100 -0.100 0.000 1.300 48 Y CB -0.075 38.395 38.460 0.016 0.000 1.052 48 Y HN 0.081 nan 8.280 nan 0.000 0.529 49 K N 0.254 120.711 120.400 0.095 0.000 2.063 49 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 49 K C 2.533 179.175 176.600 0.070 0.000 1.048 49 K CA 1.694 58.048 56.287 0.112 0.000 0.928 49 K CB -0.228 32.209 32.500 -0.105 0.000 0.713 49 K HN 0.231 nan 8.250 nan 0.000 0.442 50 S N -0.335 115.355 115.700 -0.017 0.000 2.356 50 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 50 S C 1.839 176.558 174.600 0.199 0.000 1.032 50 S CA 0.984 59.202 58.200 0.030 0.000 1.005 50 S CB -0.447 62.727 63.200 -0.044 0.000 0.867 50 S HN 0.347 nan 8.310 nan 0.000 0.449 51 F N 1.862 121.857 119.950 0.074 0.000 2.065 51 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 51 F C 2.310 178.153 175.800 0.072 0.000 1.112 51 F CA 0.471 58.515 58.000 0.074 0.000 1.212 51 F CB -1.343 37.715 39.000 0.097 0.000 0.975 51 F HN 0.240 nan 8.300 nan 0.000 0.476 52 I N -0.026 120.732 120.570 0.313 0.000 2.163 52 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 52 I C 2.200 178.426 176.117 0.181 0.000 1.085 52 I CA 1.367 62.794 61.300 0.213 0.000 1.347 52 I CB -0.507 37.642 38.000 0.248 0.000 1.044 52 I HN 0.112 nan 8.210 nan 0.000 0.408 53 N N 0.949 119.752 118.700 0.172 0.000 2.120 53 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 53 N C 1.577 177.150 175.510 0.105 0.000 1.024 53 N CA 1.200 54.323 53.050 0.121 0.000 0.852 53 N CB -0.580 37.951 38.487 0.074 0.000 1.003 53 N HN 0.339 nan 8.380 nan 0.000 0.424 54 N N 0.519 119.291 118.700 0.119 0.000 2.084 54 N HA -0.087 4.653 4.740 -0.001 0.000 0.190 54 N C 1.882 177.441 175.510 0.082 0.000 1.030 54 N CA 0.718 53.824 53.050 0.094 0.000 0.849 54 N CB -0.661 37.893 38.487 0.110 0.000 1.012 54 N HN 0.036 nan 8.380 nan 0.000 0.423 55 V N 1.530 121.508 119.914 0.106 0.000 2.358 55 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 55 V C 2.412 178.615 176.094 0.182 0.000 1.047 55 V CA 1.632 64.018 62.300 0.143 0.000 1.035 55 V CB -1.078 30.819 31.823 0.123 0.000 0.658 55 V HN 0.292 nan 8.190 nan 0.000 0.452 56 A N 0.184 123.087 122.820 0.139 0.000 1.873 56 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 56 A C 2.295 179.948 177.584 0.116 0.000 1.193 56 A CA 2.470 54.587 52.037 0.133 0.000 0.629 56 A CB -0.558 18.512 19.000 0.118 0.000 0.826 56 A HN 0.545 nan 8.150 nan 0.000 0.447 57 K N -0.495 119.953 120.400 0.080 0.000 2.032 57 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 57 K C 2.261 178.872 176.600 0.018 0.000 1.048 57 K CA 1.734 58.047 56.287 0.044 0.000 0.927 57 K CB -0.183 32.336 32.500 0.031 0.000 0.712 57 K HN 0.557 nan 8.250 nan 0.000 0.441 58 K N 0.438 120.835 120.400 -0.005 0.000 2.020 58 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 58 K C 1.724 178.223 176.600 -0.167 0.000 1.050 58 K CA 1.626 57.842 56.287 -0.119 0.000 0.929 58 K CB -0.036 32.341 32.500 -0.205 0.000 0.714 58 K HN 0.339 nan 8.250 nan 0.000 0.443 59 H N -0.775 118.330 119.070 0.059 0.000 2.553 59 H HA 0.084 4.640 4.556 -0.001 0.000 0.265 59 H C 0.299 175.719 175.328 0.153 0.000 0.964 59 H CA 0.918 57.029 56.048 0.105 0.000 1.156 59 H CB 0.589 30.411 29.762 0.100 0.000 1.411 59 H HN 0.025 nan 8.280 nan 0.000 0.558 60 V N 0.884 120.901 119.914 0.172 0.000 5.658 60 V HA -0.211 3.909 4.120 -0.001 0.000 0.312 60 V C 0.054 176.270 176.094 0.203 0.000 0.480 60 V CA 0.295 62.655 62.300 0.099 0.000 0.684 60 V CB -2.861 28.930 31.823 -0.054 0.000 0.426 60 V HN 0.022 nan 8.190 nan 0.000 1.241 61 V N 0.192 120.244 119.914 0.230 0.000 2.667 61 V HA 0.479 4.598 4.120 -0.001 0.000 0.308 61 V C 0.436 176.616 176.094 0.144 0.000 1.048 61 V CA -0.488 61.945 62.300 0.222 0.000 0.928 61 V CB 2.014 33.936 31.823 0.164 0.000 1.004 61 V HN 0.536 nan 8.190 nan 0.000 0.444 62 D N 5.431 125.907 120.400 0.127 0.000 2.425 62 D HA 0.110 4.749 4.640 -0.001 0.000 0.247 62 D C -1.424 174.935 176.300 0.098 0.000 1.147 62 D CA -1.380 52.684 54.000 0.107 0.000 0.879 62 D CB 2.078 42.939 40.800 0.101 0.000 1.179 62 D HN 0.248 nan 8.370 nan 0.000 0.456 63 P HA -0.128 nan 4.420 nan 0.000 0.219 63 P C 0.930 178.281 177.300 0.086 0.000 1.146 63 P CA 0.885 64.076 63.100 0.150 0.000 0.808 63 P CB 0.161 32.012 31.700 0.252 0.000 0.779 64 A N -0.071 122.819 122.820 0.116 0.000 1.930 64 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 64 A C 2.425 180.011 177.584 0.004 0.000 1.175 64 A CA 1.529 53.598 52.037 0.052 0.000 0.627 64 A CB -1.585 17.523 19.000 0.180 0.000 0.815 64 A HN 0.062 nan 8.150 nan 0.000 0.443 65 V N 0.363 120.291 119.914 0.024 0.000 2.343 65 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 65 V C 2.411 178.461 176.094 -0.075 0.000 1.051 65 V CA 2.066 64.363 62.300 -0.006 0.000 1.036 65 V CB -0.713 31.118 31.823 0.014 0.000 0.654 65 V HN 0.586 nan 8.190 nan 0.000 0.451 66 I N 0.550 121.067 120.570 -0.089 0.000 2.179 66 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 66 I C 2.707 178.702 176.117 -0.203 0.000 1.088 66 I CA 1.546 62.766 61.300 -0.133 0.000 1.357 66 I CB -0.702 37.251 38.000 -0.079 0.000 1.051 66 I HN 0.281 nan 8.210 nan 0.000 0.409 67 A N 0.900 123.514 122.820 -0.345 0.000 1.908 67 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 67 A C 2.566 179.934 177.584 -0.358 0.000 1.181 67 A CA 2.066 53.721 52.037 -0.637 0.000 0.627 67 A CB -0.920 17.158 19.000 -1.536 0.000 0.818 67 A HN 0.447 nan 8.150 nan 0.000 0.445 68 A N -0.035 122.725 122.820 -0.099 0.000 1.877 68 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 68 A C 2.125 179.695 177.584 -0.023 0.000 1.186 68 A CA 1.586 53.682 52.037 0.100 0.000 0.620 68 A CB -0.665 18.391 19.000 0.093 0.000 0.822 68 A HN 0.513 nan 8.150 nan 0.000 0.443 69 I N -0.247 120.267 120.570 -0.093 0.000 2.163 69 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 69 I C 2.304 178.396 176.117 -0.041 0.000 1.085 69 I CA 1.523 62.763 61.300 -0.100 0.000 1.347 69 I CB -0.412 37.467 38.000 -0.201 0.000 1.044 69 I HN 0.315 nan 8.210 nan 0.000 0.408 70 I N -0.058 120.470 120.570 -0.070 0.000 2.208 70 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 70 I C 2.794 178.916 176.117 0.009 0.000 1.097 70 I CA 1.597 62.874 61.300 -0.039 0.000 1.363 70 I CB -0.449 37.489 38.000 -0.103 0.000 1.051 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 S N 0.623 116.333 115.700 0.017 0.000 2.348 71 S HA -0.260 4.210 4.470 -0.001 0.000 0.221 71 S C 2.228 176.851 174.600 0.039 0.000 1.033 71 S CA 1.815 60.058 58.200 0.073 0.000 1.010 71 S CB -0.190 63.119 63.200 0.182 0.000 0.891 71 S HN 0.290 nan 8.310 nan 0.000 0.442 72 R N 1.351 121.852 120.500 0.002 0.000 2.073 72 R HA 0.035 4.375 4.340 -0.001 0.000 0.234 72 R C 2.176 178.504 176.300 0.046 0.000 1.134 72 R CA 1.973 58.054 56.100 -0.031 0.000 0.952 72 R CB -0.768 29.425 30.300 -0.178 0.000 0.850 72 R HN 0.390 nan 8.270 nan 0.000 0.433 73 E N -0.371 119.883 120.200 0.089 0.000 2.107 73 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 73 E C 1.057 177.715 176.600 0.097 0.000 0.982 73 E CA 1.646 58.133 56.400 0.145 0.000 0.809 73 E CB 0.139 29.959 29.700 0.199 0.000 0.756 73 E HN 0.513 nan 8.360 nan 0.000 0.459 74 S N -1.018 114.730 115.700 0.079 0.000 2.911 74 S HA 0.163 4.632 4.470 -0.001 0.000 0.261 74 S C 0.087 174.741 174.600 0.089 0.000 1.021 74 S CA -0.557 57.686 58.200 0.072 0.000 1.222 74 S CB 0.542 63.788 63.200 0.076 0.000 1.171 74 S HN -0.020 nan 8.310 nan 0.000 0.669 75 R N 1.424 121.972 120.500 0.079 0.000 3.333 75 R HA -0.185 4.154 4.340 -0.001 0.000 0.256 75 R C 0.839 177.215 176.300 0.127 0.000 1.010 75 R CA 0.795 56.948 56.100 0.088 0.000 0.680 75 R CB -3.177 27.168 30.300 0.075 0.000 1.102 75 R HN 1.723 nan 8.270 nan 0.000 0.440 76 A N -2.023 120.874 122.820 0.129 0.000 2.822 76 A HA -0.088 4.232 4.320 -0.001 0.000 0.287 76 A C 1.685 179.444 177.584 0.291 0.000 1.479 76 A CA 2.088 54.236 52.037 0.186 0.000 0.779 76 A CB -1.693 17.433 19.000 0.212 0.000 1.022 76 A HN 2.223 nan 8.150 nan 0.000 0.532 77 G N -1.388 107.582 108.800 0.283 0.000 2.241 77 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.244 77 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.244 77 G C 0.812 175.938 174.900 0.376 0.000 0.998 77 G CA 0.968 46.340 45.100 0.454 0.000 0.621 77 G HN 1.512 nan 8.290 nan 0.000 0.519 78 N N 0.643 119.520 118.700 0.296 0.000 2.272 78 N HA -0.038 4.702 4.740 -0.001 0.000 0.185 78 N C 2.351 178.047 175.510 0.311 0.000 1.014 78 N CA 2.582 55.837 53.050 0.342 0.000 0.870 78 N CB -0.099 38.508 38.487 0.199 0.000 0.975 78 N HN 1.135 nan 8.380 nan 0.000 0.433 79 V N -1.229 118.770 119.914 0.142 0.000 3.647 79 V HA 0.211 4.330 4.120 -0.001 0.000 0.279 79 V C 1.249 177.290 176.094 -0.089 0.000 1.314 79 V CA 0.580 62.895 62.300 0.024 0.000 1.125 79 V CB -0.709 31.119 31.823 0.009 0.000 0.907 79 V HN 0.388 nan 8.190 nan 0.000 0.434 80 I N -3.882 116.614 120.570 -0.122 0.000 4.592 80 I HA 0.359 4.528 4.170 -0.001 0.000 0.329 80 I C 1.993 177.756 176.117 -0.589 0.000 1.309 80 I CA 0.091 61.195 61.300 -0.326 0.000 1.243 80 I CB -0.164 37.637 38.000 -0.331 0.000 1.241 80 I HN 0.171 nan 8.210 nan 0.000 0.434 81 F N 2.008 121.623 119.950 -0.557 0.000 2.250 81 F HA 0.064 4.591 4.527 -0.000 0.000 0.301 81 F C 1.507 177.110 175.800 -0.327 0.000 1.077 81 F CA 1.217 58.850 58.000 -0.613 0.000 1.348 81 F CB -0.864 38.105 39.000 -0.051 0.000 1.040 81 F HN 0.001 nan 8.300 nan 0.000 0.509 82 N N 0.332 118.441 118.700 -0.985 0.000 2.203 82 N HA 0.060 4.799 4.740 -0.001 0.000 0.207 82 N C 0.156 175.437 175.510 -0.383 0.000 1.130 82 N CA 0.688 53.265 53.050 -0.790 0.000 0.861 82 N CB 0.026 37.859 38.487 -1.091 0.000 1.005 82 N HN 0.508 nan 8.380 nan 0.000 0.507 83 T N -1.627 112.746 114.554 -0.301 0.000 2.788 83 T HA 0.351 4.701 4.350 -0.001 0.000 0.280 83 T C 0.507 175.202 174.700 -0.008 0.000 0.984 83 T CA -0.509 61.523 62.100 -0.113 0.000 0.972 83 T CB 1.398 70.241 68.868 -0.042 0.000 1.039 83 T HN 0.137 nan 8.240 nan 0.000 0.530 84 T N -0.180 114.432 114.554 0.097 0.000 2.864 84 T HA 0.570 4.920 4.350 -0.001 0.000 0.299 84 T C -2.744 172.036 174.700 0.133 0.000 1.011 84 T CA -1.542 60.616 62.100 0.096 0.000 0.975 84 T CB 0.889 69.780 68.868 0.038 0.000 0.962 84 T HN 0.632 nan 8.240 nan 0.000 0.448 85 P HA 0.365 nan 4.420 nan 0.000 0.272 85 P C -2.824 174.660 177.300 0.307 0.000 1.230 85 P CA -1.584 61.641 63.100 0.208 0.000 0.788 85 P CB -0.555 31.293 31.700 0.247 0.000 0.949 86 P HA 0.153 nan 4.420 nan 0.000 0.268 86 P C 0.811 177.924 177.300 -0.312 0.000 1.205 86 P CA 0.975 63.979 63.100 -0.159 0.000 0.771 86 P CB 0.079 31.659 31.700 -0.200 0.000 0.858 87 G N -0.020 108.352 108.800 -0.714 0.000 2.138 87 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.193 87 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.193 87 G C -0.792 173.757 174.900 -0.586 0.000 0.998 87 G CA -0.797 43.769 45.100 -0.890 0.000 0.668 87 G HN 0.358 nan 8.290 nan 0.000 0.516 88 W N -0.073 121.107 121.300 -0.199 0.000 2.606 88 W HA 0.683 5.342 4.660 -0.000 0.000 0.332 88 W C 0.587 176.988 176.519 -0.197 0.000 1.052 88 W CA 0.208 57.508 57.345 -0.075 0.000 1.223 88 W CB 2.173 31.675 29.460 0.070 0.000 1.383 88 W HN 0.520 nan 8.180 nan 0.000 0.524 89 G N 0.667 109.542 108.800 0.125 0.000 2.766 89 G HA2 0.410 4.370 3.960 -0.001 0.000 0.288 89 G HA3 0.410 4.370 3.960 -0.001 0.000 0.288 89 G C -0.819 174.104 174.900 0.038 0.000 1.408 89 G CA -0.705 44.395 45.100 0.001 0.000 0.852 89 G HN 0.380 nan 8.290 nan 0.000 0.487 90 D N -0.853 119.546 120.400 -0.001 0.000 2.697 90 D HA -0.210 4.429 4.640 -0.001 0.000 0.238 90 D C 0.679 176.979 176.300 -0.000 0.000 1.152 90 D CA 1.435 55.447 54.000 0.020 0.000 0.666 90 D CB -0.966 39.879 40.800 0.075 0.000 1.037 90 D HN 0.806 nan 8.370 nan 0.000 0.423 91 N N 0.314 118.952 118.700 -0.104 0.000 2.725 91 N HA -0.307 4.432 4.740 -0.001 0.000 0.251 91 N C -0.490 175.012 175.510 -0.012 0.000 1.031 91 N CA 1.608 54.590 53.050 -0.113 0.000 0.720 91 N CB -1.625 36.869 38.487 0.011 0.000 0.930 91 N HN 0.596 nan 8.380 nan 0.000 0.543 92 Y N -3.619 116.727 120.300 0.076 0.000 3.929 92 Y HA -0.359 4.190 4.550 -0.000 0.000 0.225 92 Y C 1.149 177.115 175.900 0.109 0.000 1.200 92 Y CA 1.040 59.127 58.100 -0.022 0.000 1.791 92 Y CB -2.187 36.026 38.460 -0.413 0.000 1.561 92 Y HN 0.492 nan 8.280 nan 0.000 0.657 93 N N -0.551 118.367 118.700 0.364 0.000 2.463 93 N HA 0.231 4.970 4.740 -0.001 0.000 0.183 93 N C 1.100 176.892 175.510 0.471 0.000 1.064 93 N CA 0.597 53.863 53.050 0.360 0.000 0.879 93 N CB 0.536 39.129 38.487 0.177 0.000 1.148 93 N HN 0.395 nan 8.380 nan 0.000 0.451 94 G N -0.164 108.882 108.800 0.410 0.000 2.372 94 G HA2 0.503 4.463 3.960 -0.001 0.000 0.323 94 G HA3 0.503 4.463 3.960 -0.001 0.000 0.323 94 G C -1.653 173.285 174.900 0.063 0.000 1.152 94 G CA -0.331 44.911 45.100 0.236 0.000 0.906 94 G HN 0.088 nan 8.290 nan 0.000 0.460 95 F N 2.473 122.225 119.950 -0.329 0.000 2.482 95 F HA 0.708 5.235 4.527 -0.001 0.000 0.331 95 F C 0.449 175.951 175.800 -0.497 0.000 1.115 95 F CA 0.447 57.953 58.000 -0.823 0.000 0.955 95 F CB 1.758 40.066 39.000 -1.154 0.000 1.136 95 F HN 1.215 nan 8.300 nan 0.000 0.452 96 G N 4.736 112.716 108.800 -1.366 0.000 2.663 96 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 96 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 96 G C 0.279 174.879 174.900 -0.500 0.000 1.288 96 G CA -0.496 43.763 45.100 -1.401 0.000 0.836 96 G HN 0.941 nan 8.290 nan 0.000 0.584 97 L N -0.411 120.658 121.223 -0.256 0.000 2.089 97 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 97 L C 2.823 179.794 176.870 0.169 0.000 1.079 97 L CA 2.380 57.252 54.840 0.054 0.000 0.758 97 L CB -0.272 41.742 42.059 -0.075 0.000 0.891 97 L HN 0.621 nan 8.230 nan 0.000 0.433 98 M N -1.626 118.237 119.600 0.437 0.000 2.333 98 M HA 0.099 4.579 4.480 -0.001 0.000 0.257 98 M C -0.235 176.277 176.300 0.354 0.000 1.078 98 M CA -0.017 55.459 55.300 0.294 0.000 1.005 98 M CB 0.827 33.499 32.600 0.120 0.000 1.444 98 M HN 0.064 nan 8.290 nan 0.000 0.496 99 Q N 0.659 120.617 119.800 0.264 0.000 2.457 99 Q HA -0.123 4.216 4.340 -0.001 0.000 0.333 99 Q C -0.801 175.328 176.000 0.216 0.000 1.448 99 Q CA 0.381 56.288 55.803 0.173 0.000 0.891 99 Q CB -2.015 26.812 28.738 0.148 0.000 1.142 99 Q HN 0.291 nan 8.270 nan 0.000 0.375 100 V N 1.491 121.570 119.914 0.275 0.000 2.599 100 V HA -0.018 4.101 4.120 -0.001 0.000 0.300 100 V C 0.994 177.222 176.094 0.223 0.000 1.034 100 V CA 0.244 62.684 62.300 0.232 0.000 1.115 100 V CB 0.974 32.970 31.823 0.288 0.000 0.934 100 V HN 0.300 nan 8.190 nan 0.000 0.485 101 D N 4.819 125.359 120.400 0.234 0.000 2.325 101 D HA 0.074 4.714 4.640 -0.001 0.000 0.251 101 D C 1.171 177.625 176.300 0.257 0.000 1.196 101 D CA -0.352 53.812 54.000 0.274 0.000 0.866 101 D CB 1.173 42.200 40.800 0.379 0.000 1.101 101 D HN 0.730 nan 8.370 nan 0.000 0.476 102 K N 3.511 124.045 120.400 0.223 0.000 2.362 102 K HA -0.081 4.238 4.320 -0.001 0.000 0.200 102 K C 1.276 177.883 176.600 0.013 0.000 1.046 102 K CA 0.635 57.033 56.287 0.185 0.000 0.952 102 K CB 0.202 32.891 32.500 0.314 0.000 0.753 102 K HN 0.243 nan 8.250 nan 0.000 0.466 103 R N -0.500 119.903 120.500 -0.161 0.000 2.235 103 R HA -0.046 4.294 4.340 -0.001 0.000 0.213 103 R C 0.797 176.740 176.300 -0.596 0.000 1.059 103 R CA 1.152 56.978 56.100 -0.458 0.000 0.997 103 R CB -0.057 29.819 30.300 -0.707 0.000 0.884 103 R HN 0.358 nan 8.270 nan 0.000 0.462 104 Y N -2.037 118.247 120.300 -0.027 0.000 2.467 104 Y HA 0.290 4.840 4.550 -0.000 0.000 0.259 104 Y C 0.405 176.004 175.900 -0.501 0.000 1.084 104 Y CA -0.208 57.767 58.100 -0.208 0.000 1.275 104 Y CB 0.674 39.041 38.460 -0.156 0.000 1.208 104 Y HN -0.072 nan 8.280 nan 0.000 0.511 105 H N 0.182 119.343 119.070 0.151 0.000 2.954 105 H HA 0.185 4.741 4.556 -0.001 0.000 0.361 105 H C -0.990 174.384 175.328 0.076 0.000 1.122 105 H CA -0.998 55.109 56.048 0.098 0.000 1.217 105 H CB 2.120 31.940 29.762 0.097 0.000 1.776 105 H HN 0.095 nan 8.280 nan 0.000 0.533 106 E N 4.484 124.777 120.200 0.154 0.000 2.299 106 E HA 0.094 4.443 4.350 -0.001 0.000 0.272 106 E C -2.220 174.437 176.600 0.094 0.000 1.043 106 E CA -1.593 54.864 56.400 0.095 0.000 0.895 106 E CB 0.658 30.392 29.700 0.057 0.000 1.011 106 E HN 0.253 nan 8.360 nan 0.000 0.432 107 P HA 0.095 nan 4.420 nan 0.000 0.276 107 P C -0.921 176.318 177.300 -0.101 0.000 1.243 107 P CA 0.228 63.311 63.100 -0.028 0.000 0.768 107 P CB 0.631 32.157 31.700 -0.289 0.000 0.856 108 R N 1.852 122.398 120.500 0.076 0.000 2.668 108 R HA 0.689 5.029 4.340 -0.001 0.000 0.279 108 R C 0.448 176.866 176.300 0.197 0.000 0.976 108 R CA -0.255 55.896 56.100 0.085 0.000 0.978 108 R CB 1.592 31.944 30.300 0.087 0.000 1.133 108 R HN 0.794 nan 8.270 nan 0.000 0.484 109 G N 0.447 109.332 108.800 0.142 0.000 2.795 109 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.664 109 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.664 109 G C -0.528 174.533 174.900 0.269 0.000 1.381 109 G CA -0.484 44.712 45.100 0.161 0.000 0.853 109 G HN 0.797 nan 8.290 nan 0.000 0.545 110 A N 0.719 123.652 122.820 0.188 0.000 2.425 110 A HA 0.456 4.776 4.320 -0.001 0.000 0.242 110 A C 1.488 179.141 177.584 0.116 0.000 1.077 110 A CA 1.000 53.160 52.037 0.205 0.000 0.781 110 A CB -0.071 18.960 19.000 0.051 0.000 1.020 110 A HN 2.028 nan 8.150 nan 0.000 0.494 111 W N 2.540 123.812 121.300 -0.046 0.000 2.341 111 W HA -0.188 4.472 4.660 -0.000 0.000 0.283 111 W C 0.261 176.473 176.519 -0.512 0.000 1.215 111 W CA 1.428 58.308 57.345 -0.775 0.000 1.211 111 W CB -0.610 28.335 29.460 -0.858 0.000 1.131 111 W HN 0.808 nan 8.180 nan 0.000 0.552 112 N N 1.255 119.289 118.700 -1.110 0.000 2.275 112 N HA 0.030 4.770 4.740 -0.001 0.000 0.236 112 N C -0.158 175.167 175.510 -0.307 0.000 1.154 112 N CA 0.260 52.701 53.050 -1.015 0.000 0.866 112 N CB -0.484 37.044 38.487 -1.597 0.000 1.093 112 N HN 0.064 nan 8.380 nan 0.000 0.515 113 S N -0.991 114.582 115.700 -0.212 0.000 2.632 113 S HA 0.191 4.660 4.470 -0.001 0.000 0.271 113 S C 0.998 175.377 174.600 -0.368 0.000 1.260 113 S CA -0.660 57.425 58.200 -0.193 0.000 1.010 113 S CB 2.114 65.243 63.200 -0.119 0.000 0.965 113 S HN 0.267 nan 8.310 nan 0.000 0.534 114 E N 0.661 120.282 120.200 -0.965 0.000 2.097 114 E HA -0.279 4.071 4.350 -0.001 0.000 0.196 114 E C 1.758 178.170 176.600 -0.313 0.000 1.000 114 E CA 1.759 57.677 56.400 -0.802 0.000 0.804 114 E CB -0.178 28.942 29.700 -0.966 0.000 0.740 114 E HN 0.885 nan 8.360 nan 0.000 0.454 115 E N -0.023 120.047 120.200 -0.216 0.000 2.106 115 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 115 E C 2.051 178.642 176.600 -0.015 0.000 0.984 115 E CA 1.588 57.942 56.400 -0.077 0.000 0.806 115 E CB -0.363 29.319 29.700 -0.029 0.000 0.750 115 E HN 0.447 nan 8.360 nan 0.000 0.458 116 H N 0.449 119.487 119.070 -0.054 0.000 2.321 116 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 116 H C 2.094 177.399 175.328 -0.038 0.000 1.087 116 H CA 1.924 57.970 56.048 -0.004 0.000 1.319 116 H CB -0.126 29.625 29.762 -0.019 0.000 1.379 116 H HN 0.289 nan 8.280 nan 0.000 0.501 117 I N 0.920 121.292 120.570 -0.331 0.000 2.286 117 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 117 I C 2.542 178.524 176.117 -0.224 0.000 1.115 117 I CA 1.245 62.344 61.300 -0.335 0.000 1.392 117 I CB -0.348 37.565 38.000 -0.145 0.000 1.065 117 I HN 0.293 nan 8.210 nan 0.000 0.418 118 D N 0.799 121.122 120.400 -0.129 0.000 2.084 118 D HA -0.263 4.376 4.640 -0.001 0.000 0.194 118 D C 2.121 178.379 176.300 -0.068 0.000 0.990 118 D CA 1.558 55.550 54.000 -0.014 0.000 0.826 118 D CB -0.094 40.724 40.800 0.029 0.000 0.971 118 D HN 0.369 nan 8.370 nan 0.000 0.453 119 Q N -0.094 119.650 119.800 -0.094 0.000 2.061 119 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 119 Q C 2.061 177.968 176.000 -0.155 0.000 0.984 119 Q CA 1.947 57.693 55.803 -0.096 0.000 0.846 119 Q CB -0.199 28.515 28.738 -0.040 0.000 0.902 119 Q HN 0.260 nan 8.270 nan 0.000 0.421 120 A N -0.120 122.581 122.820 -0.198 0.000 1.933 120 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 120 A C 2.205 179.746 177.584 -0.071 0.000 1.175 120 A CA 1.863 53.853 52.037 -0.080 0.000 0.628 120 A CB -0.870 18.033 19.000 -0.161 0.000 0.814 120 A HN 0.508 nan 8.150 nan 0.000 0.444 121 T N -0.300 114.117 114.554 -0.228 0.000 2.821 121 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 121 T C 1.975 176.387 174.700 -0.479 0.000 1.046 121 T CA 1.267 63.171 62.100 -0.327 0.000 1.139 121 T CB -0.566 68.103 68.868 -0.331 0.000 0.871 121 T HN 0.574 nan 8.240 nan 0.000 0.454 122 G N 1.453 109.907 108.800 -0.577 0.000 2.442 122 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 122 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 122 G C 1.517 176.293 174.900 -0.206 0.000 1.141 122 G CA 0.502 45.375 45.100 -0.378 0.000 0.763 122 G HN 0.488 nan 8.290 nan 0.000 0.554 123 I N 0.025 120.487 120.570 -0.179 0.000 2.226 123 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 123 I C 2.572 178.686 176.117 -0.006 0.000 1.100 123 I CA 0.647 61.844 61.300 -0.172 0.000 1.374 123 I CB -0.208 37.706 38.000 -0.144 0.000 1.057 123 I HN 0.187 nan 8.210 nan 0.000 0.413 124 L N 0.439 121.759 121.223 0.161 0.000 2.083 124 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 124 L C 2.326 179.216 176.870 0.032 0.000 1.083 124 L CA 1.690 56.662 54.840 0.219 0.000 0.752 124 L CB -0.382 41.676 42.059 -0.001 0.000 0.899 124 L HN -0.044 nan 8.230 nan 0.000 0.433 125 V N 0.252 120.101 119.914 -0.108 0.000 2.358 125 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 125 V C 2.510 178.514 176.094 -0.150 0.000 1.047 125 V CA 1.958 64.151 62.300 -0.177 0.000 1.035 125 V CB -0.948 30.828 31.823 -0.078 0.000 0.658 125 V HN 0.655 nan 8.190 nan 0.000 0.452 126 N N -0.146 118.468 118.700 -0.143 0.000 2.149 126 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 126 N C 1.853 177.270 175.510 -0.156 0.000 1.019 126 N CA 1.641 54.580 53.050 -0.185 0.000 0.857 126 N CB -0.128 38.187 38.487 -0.288 0.000 0.997 126 N HN 0.417 nan 8.380 nan 0.000 0.426 127 F N 1.458 121.392 119.950 -0.027 0.000 2.206 127 F HA 0.052 4.578 4.527 -0.001 0.000 0.298 127 F C 2.319 178.105 175.800 -0.024 0.000 1.090 127 F CA 0.380 58.376 58.000 -0.007 0.000 1.323 127 F CB -0.540 38.482 39.000 0.037 0.000 1.028 127 F HN -0.013 nan 8.300 nan 0.000 0.492 128 I N -0.121 120.498 120.570 0.083 0.000 2.151 128 I HA -0.385 3.784 4.170 -0.001 0.000 0.243 128 I C 2.392 178.496 176.117 -0.022 0.000 1.080 128 I CA 1.597 62.866 61.300 -0.051 0.000 1.339 128 I CB -0.641 37.130 38.000 -0.382 0.000 1.039 128 I HN 0.206 nan 8.210 nan 0.000 0.409 129 Q N 0.381 120.151 119.800 -0.051 0.000 2.050 129 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 129 Q C 2.423 178.443 176.000 0.034 0.000 0.980 129 Q CA 1.453 57.262 55.803 0.010 0.000 0.840 129 Q CB -0.247 28.494 28.738 0.005 0.000 0.898 129 Q HN 0.520 nan 8.270 nan 0.000 0.424 130 L N 0.300 121.549 121.223 0.044 0.000 2.012 130 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 130 L C 2.330 179.231 176.870 0.052 0.000 1.073 130 L CA 0.781 55.653 54.840 0.053 0.000 0.748 130 L CB -0.478 41.649 42.059 0.114 0.000 0.891 130 L HN 0.306 nan 8.230 nan 0.000 0.431 131 I N -0.305 120.336 120.570 0.118 0.000 2.315 131 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 131 I C 2.587 178.779 176.117 0.125 0.000 1.117 131 I CA 1.462 62.858 61.300 0.160 0.000 1.404 131 I CB -1.083 37.059 38.000 0.237 0.000 1.071 131 I HN 0.420 nan 8.210 nan 0.000 0.419 132 Q N 0.386 120.251 119.800 0.108 0.000 2.124 132 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 132 Q C 2.229 178.252 176.000 0.037 0.000 0.977 132 Q CA 1.329 57.193 55.803 0.102 0.000 0.850 132 Q CB -0.055 28.755 28.738 0.120 0.000 0.901 132 Q HN 0.473 nan 8.270 nan 0.000 0.429 133 K N 0.800 121.202 120.400 0.003 0.000 2.057 133 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 133 K C 2.099 178.621 176.600 -0.131 0.000 1.050 133 K CA 1.086 57.347 56.287 -0.043 0.000 0.935 133 K CB -0.026 32.453 32.500 -0.034 0.000 0.715 133 K HN 0.012 nan 8.250 nan 0.000 0.439 134 K N 0.071 120.339 120.400 -0.220 0.000 2.057 134 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 134 K C 0.047 176.230 176.600 -0.696 0.000 1.050 134 K CA 1.109 57.104 56.287 -0.486 0.000 0.935 134 K CB 0.157 32.272 32.500 -0.642 0.000 0.715 134 K HN -0.051 nan 8.250 nan 0.000 0.439 135 F N 1.473 121.212 119.950 -0.352 0.000 2.532 135 F HA 0.308 4.835 4.527 -0.001 0.000 0.313 135 F C -1.957 173.667 175.800 -0.294 0.000 1.301 135 F CA -2.453 55.204 58.000 -0.571 0.000 1.154 135 F CB 1.489 39.675 39.000 -1.356 0.000 1.335 135 F HN 0.052 nan 8.300 nan 0.000 0.542 136 P HA -0.055 nan 4.420 nan 0.000 0.234 136 P C 0.956 178.314 177.300 0.097 0.000 1.167 136 P CA 0.936 64.061 63.100 0.041 0.000 0.763 136 P CB 0.344 32.050 31.700 0.011 0.000 0.835 137 S N -2.356 113.425 115.700 0.134 0.000 2.503 137 S HA 0.055 4.525 4.470 -0.001 0.000 0.215 137 S C 0.423 175.200 174.600 0.294 0.000 1.003 137 S CA -0.337 57.974 58.200 0.185 0.000 0.910 137 S CB -0.320 62.986 63.200 0.177 0.000 0.790 137 S HN 0.132 nan 8.310 nan 0.000 0.514 138 W N 4.022 125.362 121.300 0.066 0.000 2.170 138 W HA 0.312 4.971 4.660 -0.001 0.000 0.342 138 W C 1.158 177.665 176.519 -0.019 0.000 1.294 138 W CA -1.437 55.901 57.345 -0.011 0.000 1.246 138 W CB -0.118 29.339 29.460 -0.005 0.000 1.156 138 W HN 0.130 nan 8.180 nan 0.000 0.572 139 S N 0.524 116.278 115.700 0.090 0.000 2.569 139 S HA -0.000 4.469 4.470 -0.001 0.000 0.274 139 S C 1.080 175.747 174.600 0.113 0.000 1.353 139 S CA 0.366 58.594 58.200 0.046 0.000 1.023 139 S CB 0.771 63.936 63.200 -0.058 0.000 0.876 139 S HN 0.466 nan 8.310 nan 0.000 0.540 140 T N 1.717 116.331 114.554 0.101 0.000 2.788 140 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 140 T C 1.446 176.221 174.700 0.125 0.000 1.044 140 T CA 1.861 64.039 62.100 0.130 0.000 1.139 140 T CB -0.505 68.430 68.868 0.110 0.000 0.867 140 T HN 0.722 nan 8.240 nan 0.000 0.454 141 E N 1.453 121.697 120.200 0.073 0.000 2.072 141 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 141 E C 2.439 179.078 176.600 0.065 0.000 0.985 141 E CA 0.917 57.354 56.400 0.062 0.000 0.801 141 E CB -0.358 29.355 29.700 0.022 0.000 0.750 141 E HN 0.547 nan 8.360 nan 0.000 0.452 142 Q N 0.290 120.078 119.800 -0.020 0.000 2.096 142 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 142 Q C 2.250 178.401 176.000 0.251 0.000 0.982 142 Q CA 1.636 57.390 55.803 -0.082 0.000 0.850 142 Q CB -0.163 28.231 28.738 -0.573 0.000 0.901 142 Q HN 0.379 nan 8.270 nan 0.000 0.422 143 Q N 0.017 120.048 119.800 0.385 0.000 2.084 143 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 143 Q C 2.077 178.253 176.000 0.292 0.000 0.978 143 Q CA 1.006 57.078 55.803 0.448 0.000 0.844 143 Q CB -0.152 28.787 28.738 0.334 0.000 0.898 143 Q HN 0.243 nan 8.270 nan 0.000 0.426 144 L N 1.337 122.687 121.223 0.211 0.000 2.046 144 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 144 L C 2.163 179.124 176.870 0.151 0.000 1.077 144 L CA 1.906 56.842 54.840 0.159 0.000 0.747 144 L CB -0.464 41.677 42.059 0.137 0.000 0.896 144 L HN 0.047 nan 8.230 nan 0.000 0.432 145 K N -0.994 119.500 120.400 0.156 0.000 2.032 145 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 145 K C 1.975 178.663 176.600 0.147 0.000 1.048 145 K CA 1.549 57.912 56.287 0.126 0.000 0.927 145 K CB -0.662 31.903 32.500 0.109 0.000 0.712 145 K HN 0.503 nan 8.250 nan 0.000 0.441 146 G N 0.127 109.074 108.800 0.245 0.000 2.418 146 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 146 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 146 G C 1.544 176.554 174.900 0.184 0.000 1.158 146 G CA 0.892 46.165 45.100 0.288 0.000 0.771 146 G HN 0.447 nan 8.290 nan 0.000 0.545 147 A N 0.593 123.522 122.820 0.182 0.000 1.969 147 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 147 A C 2.371 180.019 177.584 0.107 0.000 1.169 147 A CA 1.114 53.234 52.037 0.139 0.000 0.635 147 A CB -0.281 18.807 19.000 0.147 0.000 0.810 147 A HN 0.393 nan 8.150 nan 0.000 0.445 148 I N -0.368 120.280 120.570 0.130 0.000 2.252 148 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 148 I C 2.961 179.211 176.117 0.222 0.000 1.102 148 I CA 0.891 62.300 61.300 0.182 0.000 1.385 148 I CB -0.381 37.713 38.000 0.156 0.000 1.064 148 I HN 0.342 nan 8.210 nan 0.000 0.414 149 A N 1.027 123.933 122.820 0.143 0.000 1.883 149 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 149 A C 2.545 180.035 177.584 -0.157 0.000 1.186 149 A CA 2.049 54.119 52.037 0.054 0.000 0.624 149 A CB -0.903 18.122 19.000 0.043 0.000 0.822 149 A HN 0.432 nan 8.150 nan 0.000 0.444 150 A N -1.924 120.765 122.820 -0.220 0.000 2.019 150 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 150 A C 2.057 179.027 177.584 -1.023 0.000 1.164 150 A CA 1.575 53.254 52.037 -0.596 0.000 0.644 150 A CB -0.774 17.857 19.000 -0.614 0.000 0.805 150 A HN 0.726 nan 8.150 nan 0.000 0.449 151 Y N 1.206 121.096 120.300 -0.683 0.000 2.165 151 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 151 Y C 2.389 178.036 175.900 -0.421 0.000 1.155 151 Y CA 2.201 60.068 58.100 -0.390 0.000 1.164 151 Y CB -0.177 38.260 38.460 -0.038 0.000 0.978 151 Y HN 0.500 nan 8.280 nan 0.000 0.513 152 N N -1.586 116.785 118.700 -0.549 0.000 2.171 152 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 152 N C 1.458 176.712 175.510 -0.428 0.000 1.021 152 N CA 1.836 54.469 53.050 -0.694 0.000 0.854 152 N CB -0.078 37.703 38.487 -1.177 0.000 0.994 152 N HN 0.352 nan 8.380 nan 0.000 0.426 153 T N -0.932 113.389 114.554 -0.390 0.000 3.004 153 T HA 0.354 4.704 4.350 -0.001 0.000 0.266 153 T C -0.131 174.416 174.700 -0.255 0.000 0.986 153 T CA 0.566 62.512 62.100 -0.257 0.000 0.902 153 T CB -0.054 68.711 68.868 -0.172 0.000 1.118 153 T HN 0.546 nan 8.240 nan 0.000 0.522 154 G N 1.999 110.558 108.800 -0.401 0.000 2.788 154 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 154 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 154 G C 0.137 174.887 174.900 -0.249 0.000 1.147 154 G CA -0.062 44.846 45.100 -0.320 0.000 0.755 154 G HN 0.288 nan 8.290 nan 0.000 0.634 155 D N 0.412 120.738 120.400 -0.124 0.000 2.218 155 D HA -0.083 4.556 4.640 -0.001 0.000 0.204 155 D C 2.141 178.445 176.300 0.007 0.000 0.976 155 D CA 1.732 55.728 54.000 -0.008 0.000 0.853 155 D CB -0.669 40.210 40.800 0.131 0.000 0.939 155 D HN 1.098 nan 8.370 nan 0.000 0.481 156 G N 0.268 109.064 108.800 -0.007 0.000 2.509 156 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 156 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 156 G C 1.652 176.551 174.900 -0.002 0.000 1.124 156 G CA -0.106 44.988 45.100 -0.010 0.000 0.776 156 G HN 0.249 nan 8.290 nan 0.000 0.547 157 R N -0.483 120.010 120.500 -0.012 0.000 2.509 157 R HA 0.235 4.574 4.340 -0.001 0.000 0.300 157 R C -0.632 175.684 176.300 0.028 0.000 0.985 157 R CA -0.138 55.961 56.100 -0.001 0.000 1.092 157 R CB 1.244 31.525 30.300 -0.031 0.000 1.237 157 R HN 0.142 nan 8.270 nan 0.000 0.546 158 V N 1.553 121.510 119.914 0.073 0.000 2.318 158 V HA 0.128 4.248 4.120 -0.001 0.000 0.271 158 V C 0.569 176.836 176.094 0.288 0.000 1.030 158 V CA 0.061 62.453 62.300 0.155 0.000 0.844 158 V CB 1.364 33.296 31.823 0.183 0.000 1.015 158 V HN 0.262 nan 8.190 nan 0.000 0.460 159 E N 2.471 122.816 120.200 0.242 0.000 2.372 159 E HA 0.160 4.510 4.350 -0.001 0.000 0.201 159 E C 0.504 177.325 176.600 0.369 0.000 0.938 159 E CA 0.410 56.975 56.400 0.275 0.000 0.944 159 E CB 0.905 30.695 29.700 0.150 0.000 0.937 159 E HN 0.756 nan 8.360 nan 0.000 0.495 160 S N -1.584 114.298 115.700 0.303 0.000 2.588 160 S HA 0.149 4.619 4.470 -0.001 0.000 0.269 160 S C -0.129 174.611 174.600 0.234 0.000 1.157 160 S CA -0.860 57.542 58.200 0.337 0.000 0.824 160 S CB 0.668 63.994 63.200 0.209 0.000 1.126 160 S HN 0.146 nan 8.310 nan 0.000 0.464 161 Y N 1.899 122.207 120.300 0.013 0.000 2.200 161 Y HA -0.057 4.492 4.550 -0.000 0.000 0.290 161 Y C 2.411 178.143 175.900 -0.280 0.000 1.137 161 Y CA 2.333 60.085 58.100 -0.580 0.000 1.163 161 Y CB -0.299 37.470 38.460 -1.152 0.000 0.988 161 Y HN 0.921 nan 8.280 nan 0.000 0.518 162 E N -0.835 119.263 120.200 -0.170 0.000 2.153 162 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 162 E C 1.473 177.969 176.600 -0.174 0.000 0.988 162 E CA 1.475 57.780 56.400 -0.158 0.000 0.811 162 E CB -0.516 29.177 29.700 -0.012 0.000 0.746 162 E HN 0.433 nan 8.360 nan 0.000 0.466 163 S N 0.245 115.879 115.700 -0.111 0.000 2.588 163 S HA 0.207 4.677 4.470 -0.001 0.000 0.245 163 S C 1.330 175.887 174.600 -0.072 0.000 1.021 163 S CA -0.193 57.964 58.200 -0.071 0.000 1.006 163 S CB 0.802 63.998 63.200 -0.007 0.000 0.830 163 S HN 0.155 nan 8.310 nan 0.000 0.468 164 V N 1.779 121.596 119.914 -0.162 0.000 2.324 164 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 164 V C 1.396 177.456 176.094 -0.057 0.000 1.060 164 V CA 2.463 64.690 62.300 -0.121 0.000 1.042 164 V CB -0.367 31.280 31.823 -0.294 0.000 0.650 164 V HN 0.552 nan 8.190 nan 0.000 0.450 165 D N -0.988 119.369 120.400 -0.071 0.000 2.349 165 D HA 0.065 4.705 4.640 -0.001 0.000 0.214 165 D C 2.157 178.450 176.300 -0.012 0.000 1.063 165 D CA 0.965 54.953 54.000 -0.021 0.000 0.847 165 D CB 0.288 41.077 40.800 -0.018 0.000 0.933 165 D HN 0.681 nan 8.370 nan 0.000 0.513 166 S N 0.319 116.007 115.700 -0.020 0.000 2.447 166 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 166 S C 1.490 176.087 174.600 -0.004 0.000 1.006 166 S CA 0.430 58.624 58.200 -0.011 0.000 0.957 166 S CB -0.052 63.142 63.200 -0.010 0.000 0.773 166 S HN 0.200 nan 8.310 nan 0.000 0.507 167 R N 2.125 122.622 120.500 -0.005 0.000 2.552 167 R HA 0.203 4.542 4.340 -0.001 0.000 0.314 167 R C 0.232 176.518 176.300 -0.024 0.000 1.041 167 R CA 0.275 56.369 56.100 -0.010 0.000 1.076 167 R CB -0.061 30.233 30.300 -0.010 0.000 1.290 167 R HN 0.614 nan 8.270 nan 0.000 0.563 168 T N -1.570 112.976 114.554 -0.013 0.000 2.944 168 T HA 0.253 4.602 4.350 -0.001 0.000 0.284 168 T C 0.445 175.156 174.700 0.019 0.000 1.010 168 T CA -0.468 61.623 62.100 -0.015 0.000 1.025 168 T CB 1.813 70.703 68.868 0.036 0.000 1.079 168 T HN -0.093 nan 8.240 nan 0.000 0.516 169 T N 1.693 116.266 114.554 0.031 0.000 2.871 169 T HA 0.403 4.752 4.350 -0.001 0.000 0.296 169 T C 1.613 176.367 174.700 0.090 0.000 0.998 169 T CA 0.933 63.072 62.100 0.065 0.000 1.162 169 T CB -0.246 68.678 68.868 0.093 0.000 0.947 169 T HN 1.505 nan 8.240 nan 0.000 0.536 170 G N 3.013 111.844 108.800 0.051 0.000 2.189 170 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.267 170 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.267 170 G C 0.520 175.435 174.900 0.026 0.000 0.975 170 G CA 0.205 45.326 45.100 0.036 0.000 0.644 170 G HN 0.749 nan 8.290 nan 0.000 0.537 171 K N -0.497 119.921 120.400 0.030 0.000 3.016 171 K HA -0.232 4.088 4.320 -0.001 0.000 0.262 171 K C 0.576 177.184 176.600 0.014 0.000 1.043 171 K CA 1.959 58.256 56.287 0.016 0.000 0.761 171 K CB -1.685 30.816 32.500 0.001 0.000 1.230 171 K HN 1.162 nan 8.250 nan 0.000 0.485 172 D N -3.303 117.122 120.400 0.041 0.000 2.682 172 D HA -0.006 4.634 4.640 -0.001 0.000 0.291 172 D C 0.786 177.114 176.300 0.047 0.000 1.585 172 D CA -0.480 53.531 54.000 0.019 0.000 0.845 172 D CB -0.770 40.024 40.800 -0.010 0.000 1.323 172 D HN 0.142 nan 8.370 nan 0.000 0.438 173 Y N 2.668 122.954 120.300 -0.022 0.000 2.070 173 Y HA -0.264 4.286 4.550 -0.001 0.000 0.280 173 Y C 2.530 178.426 175.900 -0.007 0.000 1.148 173 Y CA 3.194 61.291 58.100 -0.005 0.000 1.125 173 Y CB -0.117 38.347 38.460 0.008 0.000 0.975 173 Y HN 0.108 nan 8.280 nan 0.000 0.492 174 S N -0.098 115.722 115.700 0.199 0.000 2.402 174 S HA -0.185 4.284 4.470 -0.001 0.000 0.229 174 S C 1.826 176.411 174.600 -0.024 0.000 1.021 174 S CA 1.161 59.409 58.200 0.080 0.000 0.974 174 S CB -0.677 62.589 63.200 0.110 0.000 0.800 174 S HN 0.535 nan 8.310 nan 0.000 0.484 175 N N 2.166 120.844 118.700 -0.037 0.000 2.069 175 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 175 N C 1.552 177.021 175.510 -0.068 0.000 1.031 175 N CA 1.829 54.845 53.050 -0.055 0.000 0.852 175 N CB -0.704 37.746 38.487 -0.062 0.000 1.018 175 N HN 0.563 nan 8.380 nan 0.000 0.423 176 D N 0.789 121.132 120.400 -0.096 0.000 2.097 176 D HA -0.074 4.565 4.640 -0.001 0.000 0.195 176 D C 1.997 178.217 176.300 -0.133 0.000 0.989 176 D CA 0.609 54.538 54.000 -0.119 0.000 0.827 176 D CB -0.130 40.588 40.800 -0.137 0.000 0.966 176 D HN -0.065 nan 8.370 nan 0.000 0.456 177 V N -0.065 119.722 119.914 -0.212 0.000 2.407 177 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 177 V C 2.680 178.734 176.094 -0.065 0.000 1.055 177 V CA 1.205 63.387 62.300 -0.197 0.000 1.049 177 V CB -0.246 31.372 31.823 -0.342 0.000 0.662 177 V HN 0.133 nan 8.190 nan 0.000 0.455 178 V N 0.224 120.116 119.914 -0.038 0.000 2.295 178 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 178 V C 2.670 178.795 176.094 0.051 0.000 1.049 178 V CA 2.123 64.434 62.300 0.018 0.000 1.024 178 V CB -1.042 30.795 31.823 0.022 0.000 0.648 178 V HN 0.570 nan 8.190 nan 0.000 0.447 179 A N -0.177 122.665 122.820 0.038 0.000 1.898 179 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 179 A C 2.360 180.059 177.584 0.193 0.000 1.181 179 A CA 1.558 53.654 52.037 0.099 0.000 0.620 179 A CB -0.456 18.538 19.000 -0.010 0.000 0.819 179 A HN 0.510 nan 8.150 nan 0.000 0.442 180 R N -0.395 120.155 120.500 0.083 0.000 2.083 180 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 180 R C 2.478 178.823 176.300 0.074 0.000 1.137 180 R CA 1.296 57.413 56.100 0.027 0.000 0.951 180 R CB -0.566 29.721 30.300 -0.022 0.000 0.851 180 R HN 0.500 nan 8.270 nan 0.000 0.434 181 A N 1.315 124.218 122.820 0.138 0.000 1.940 181 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 181 A C 2.077 179.757 177.584 0.161 0.000 1.176 181 A CA 1.380 53.527 52.037 0.185 0.000 0.631 181 A CB -0.402 18.664 19.000 0.111 0.000 0.814 181 A HN 0.368 nan 8.150 nan 0.000 0.446 182 Q N -2.281 117.599 119.800 0.134 0.000 2.119 182 Q HA -0.212 4.128 4.340 -0.001 0.000 0.201 182 Q C 1.904 177.921 176.000 0.027 0.000 0.972 182 Q CA 1.536 57.400 55.803 0.101 0.000 0.847 182 Q CB -0.235 28.585 28.738 0.138 0.000 0.903 182 Q HN 0.885 nan 8.270 nan 0.000 0.433 183 W N 0.080 121.263 121.300 -0.195 0.000 2.355 183 W HA -0.247 4.413 4.660 -0.000 0.000 0.309 183 W C 1.508 177.912 176.519 -0.192 0.000 1.206 183 W CA 1.451 58.572 57.345 -0.373 0.000 1.284 183 W CB -0.222 28.917 29.460 -0.535 0.000 1.145 183 W HN 0.128 nan 8.180 nan 0.000 0.502 184 Y N 0.798 121.252 120.300 0.257 0.000 2.224 184 Y HA -0.234 4.316 4.550 -0.001 0.000 0.289 184 Y C 2.402 178.372 175.900 0.117 0.000 1.146 184 Y CA 1.984 60.200 58.100 0.192 0.000 1.182 184 Y CB -1.368 37.118 38.460 0.044 0.000 0.983 184 Y HN -0.072 nan 8.280 nan 0.000 0.524 185 K N 1.509 122.027 120.400 0.197 0.000 2.063 185 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 185 K C 1.719 178.310 176.600 -0.015 0.000 1.048 185 K CA 1.835 58.189 56.287 0.111 0.000 0.928 185 K CB -0.224 32.324 32.500 0.080 0.000 0.713 185 K HN 0.429 nan 8.250 nan 0.000 0.442 186 K N -0.930 119.378 120.400 -0.154 0.000 2.525 186 K HA 0.020 4.340 4.320 -0.001 0.000 0.192 186 K C 0.004 176.405 176.600 -0.331 0.000 1.029 186 K CA 0.767 56.904 56.287 -0.251 0.000 1.029 186 K CB 0.167 32.482 32.500 -0.308 0.000 0.814 186 K HN 0.018 nan 8.250 nan 0.000 0.503 187 N N 0.361 118.880 118.700 -0.302 0.000 2.622 187 N HA 0.109 4.848 4.740 -0.001 0.000 0.304 187 N C -0.136 175.357 175.510 -0.029 0.000 1.844 187 N CA 0.473 53.339 53.050 -0.306 0.000 0.886 187 N CB 1.650 39.624 38.487 -0.854 0.000 1.366 187 N HN 0.467 nan 8.380 nan 0.000 0.491 188 G N 0.010 108.768 108.800 -0.071 0.000 2.231 188 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.206 188 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.206 188 G C -0.155 174.501 174.900 -0.407 0.000 0.996 188 G CA -0.347 44.617 45.100 -0.227 0.000 0.645 188 G HN 0.264 nan 8.290 nan 0.000 0.498 189 F N 0.000 119.956 119.950 0.010 0.000 2.286 189 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 189 F CA 0.000 58.013 58.000 0.022 0.000 1.383 189 F CB 0.000 39.031 39.000 0.052 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574