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 3g71_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 R N 0.677 121.208 120.500 0.052 0.000 2.643 2 R HA 0.414 4.754 4.340 0.000 0.000 0.270 2 R C 0.701 177.062 176.300 0.102 0.000 1.061 2 R CA 0.684 56.816 56.100 0.054 0.000 1.107 2 R CB 0.584 30.900 30.300 0.026 0.000 0.999 2 R HN 0.902 nan 8.270 nan 0.000 0.460 3 S N 1.040 116.796 115.700 0.094 0.000 2.652 3 S HA 0.293 4.763 4.470 0.000 0.000 0.270 3 S C 1.057 175.738 174.600 0.134 0.000 1.243 3 S CA -0.401 57.846 58.200 0.078 0.000 0.999 3 S CB 1.784 65.062 63.200 0.130 0.000 0.973 3 S HN 0.678 nan 8.310 nan 0.000 0.544 4 A N 0.262 123.044 122.820 -0.063 0.000 1.968 4 A HA 0.082 4.402 4.320 0.000 0.000 0.217 4 A C 1.736 179.376 177.584 0.094 0.000 1.169 4 A CA 0.800 52.823 52.037 -0.023 0.000 0.638 4 A CB -1.223 17.628 19.000 -0.248 0.000 0.812 4 A HN 0.904 nan 8.150 nan 0.000 0.446 5 Y N 1.083 121.469 120.300 0.144 0.000 2.181 5 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 5 Y C 3.050 179.011 175.900 0.101 0.000 1.146 5 Y CA 1.250 59.411 58.100 0.101 0.000 1.164 5 Y CB -0.315 38.179 38.460 0.057 0.000 0.982 5 Y HN 0.485 nan 8.280 nan 0.000 0.515 6 S N -0.621 115.218 115.700 0.233 0.000 2.465 6 S HA -0.243 4.227 4.470 0.000 0.000 0.241 6 S C 1.415 176.002 174.600 -0.021 0.000 1.000 6 S CA 1.186 59.422 58.200 0.061 0.000 0.964 6 S CB -0.885 62.287 63.200 -0.047 0.000 0.763 6 S HN 0.515 nan 8.310 nan 0.000 0.512 7 Y N 1.092 121.440 120.300 0.080 0.000 2.420 7 Y HA 0.346 4.896 4.550 0.000 0.000 0.292 7 Y C 2.125 178.086 175.900 0.101 0.000 1.119 7 Y CA 0.411 58.551 58.100 0.067 0.000 1.229 7 Y CB -0.193 38.289 38.460 0.038 0.000 1.026 7 Y HN 0.260 nan 8.280 nan 0.000 0.554 8 I N -0.618 120.125 120.570 0.288 0.000 2.353 8 I HA -0.214 3.956 4.170 0.000 0.000 0.248 8 I C 2.532 178.833 176.117 0.306 0.000 1.119 8 I CA 1.045 62.519 61.300 0.290 0.000 1.417 8 I CB -0.280 37.871 38.000 0.253 0.000 1.078 8 I HN 0.054 nan 8.210 nan 0.000 0.421 9 R N 1.001 121.621 120.500 0.199 0.000 2.066 9 R HA -0.198 4.142 4.340 0.000 0.000 0.232 9 R C 2.099 178.489 176.300 0.150 0.000 1.131 9 R CA 1.774 57.964 56.100 0.150 0.000 0.955 9 R CB -0.221 30.125 30.300 0.077 0.000 0.851 9 R HN 0.296 nan 8.270 nan 0.000 0.432 10 D N -0.446 120.007 120.400 0.088 0.000 2.264 10 D HA -0.106 4.534 4.640 0.000 0.000 0.208 10 D C 1.430 177.768 176.300 0.064 0.000 0.966 10 D CA 1.067 55.093 54.000 0.044 0.000 0.864 10 D CB 0.253 41.029 40.800 -0.039 0.000 0.933 10 D HN 0.402 nan 8.370 nan 0.000 0.499 11 A N -0.215 122.667 122.820 0.103 0.000 1.898 11 A HA -0.122 4.198 4.320 0.000 0.000 0.214 11 A C 1.708 179.250 177.584 -0.070 0.000 1.183 11 A CA 0.476 52.524 52.037 0.018 0.000 0.622 11 A CB -1.034 17.984 19.000 0.031 0.000 0.824 11 A HN 0.279 nan 8.150 nan 0.000 0.444 12 W N 0.540 121.862 121.300 0.037 0.000 3.077 12 W HA 0.139 4.799 4.660 -0.000 0.000 0.245 12 W C 1.904 178.443 176.519 0.033 0.000 1.316 12 W CA 0.653 58.022 57.345 0.039 0.000 1.537 12 W CB 0.182 29.666 29.460 0.039 0.000 1.131 12 W HN 0.273 nan 8.180 nan 0.000 0.695 13 K N -0.042 120.451 120.400 0.155 0.000 2.155 13 K HA -0.047 4.273 4.320 0.000 0.000 0.203 13 K C 0.242 176.878 176.600 0.060 0.000 1.052 13 K CA 0.808 57.157 56.287 0.103 0.000 0.948 13 K CB -0.049 32.489 32.500 0.062 0.000 0.728 13 K HN -0.043 nan 8.250 nan 0.000 0.448 14 N N 0.784 119.487 118.700 0.006 0.000 2.716 14 N HA 0.111 4.851 4.740 0.000 0.000 0.253 14 N C -2.402 173.040 175.510 -0.113 0.000 1.170 14 N CA -0.992 52.040 53.050 -0.030 0.000 0.807 14 N CB 1.629 40.099 38.487 -0.030 0.000 1.183 14 N HN 0.006 nan 8.380 nan 0.000 0.524 15 P HA 0.053 nan 4.420 nan 0.000 0.242 15 P C 0.907 178.086 177.300 -0.201 0.000 1.197 15 P CA 0.488 63.403 63.100 -0.310 0.000 0.765 15 P CB 0.280 31.806 31.700 -0.290 0.000 0.936 16 G N -1.141 107.594 108.800 -0.109 0.000 3.159 16 G HA2 0.071 4.031 3.960 0.000 0.000 0.232 16 G HA3 0.071 4.031 3.960 0.000 0.000 0.232 16 G C -0.047 174.807 174.900 -0.076 0.000 1.116 16 G CA -0.034 45.023 45.100 -0.071 0.000 0.767 16 G HN 0.144 nan 8.290 nan 0.000 0.547 17 D N -0.272 120.073 120.400 -0.092 0.000 2.340 17 D HA 0.532 5.172 4.640 0.000 0.000 0.240 17 D C 0.946 177.190 176.300 -0.094 0.000 1.001 17 D CA 0.697 54.650 54.000 -0.079 0.000 0.888 17 D CB 1.902 42.667 40.800 -0.058 0.000 1.310 17 D HN 0.283 nan 8.370 nan 0.000 0.474 18 G N 1.040 109.794 108.800 -0.077 0.000 2.552 18 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 18 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 18 G C 0.777 175.627 174.900 -0.085 0.000 1.234 18 G CA 0.242 45.299 45.100 -0.073 0.000 0.944 18 G HN 0.532 nan 8.290 nan 0.000 0.568 19 Q N -0.773 118.982 119.800 -0.075 0.000 2.224 19 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 19 Q C 2.756 178.698 176.000 -0.096 0.000 0.970 19 Q CA 1.421 57.181 55.803 -0.072 0.000 0.865 19 Q CB -0.107 28.602 28.738 -0.048 0.000 0.922 19 Q HN 0.462 nan 8.270 nan 0.000 0.445 20 L N 0.474 121.611 121.223 -0.144 0.000 2.141 20 L HA -0.055 4.285 4.340 0.000 0.000 0.209 20 L C 2.093 178.840 176.870 -0.205 0.000 1.094 20 L CA 1.567 56.271 54.840 -0.228 0.000 0.763 20 L CB -0.643 41.170 42.059 -0.410 0.000 0.908 20 L HN 0.087 nan 8.230 nan 0.000 0.437 21 A N -1.010 121.716 122.820 -0.156 0.000 1.902 21 A HA -0.253 4.067 4.320 0.000 0.000 0.217 21 A C 2.340 179.888 177.584 -0.061 0.000 1.181 21 A CA 1.853 53.824 52.037 -0.110 0.000 0.623 21 A CB -0.556 18.383 19.000 -0.102 0.000 0.818 21 A HN 0.561 nan 8.150 nan 0.000 0.443 22 E N -0.584 119.574 120.200 -0.071 0.000 2.112 22 E HA -0.029 4.321 4.350 0.000 0.000 0.190 22 E C 1.934 178.551 176.600 0.029 0.000 0.979 22 E CA 0.417 56.797 56.400 -0.033 0.000 0.814 22 E CB -0.118 29.539 29.700 -0.072 0.000 0.762 22 E HN 0.600 nan 8.360 nan 0.000 0.460 23 L N 0.720 121.920 121.223 -0.038 0.000 2.093 23 L HA -0.194 4.146 4.340 0.000 0.000 0.208 23 L C 2.492 179.286 176.870 -0.127 0.000 1.085 23 L CA 0.899 55.702 54.840 -0.062 0.000 0.755 23 L CB -0.066 41.953 42.059 -0.067 0.000 0.904 23 L HN 0.219 nan 8.230 nan 0.000 0.435 24 Q N -1.517 118.204 119.800 -0.132 0.000 2.137 24 Q HA -0.227 4.113 4.340 0.000 0.000 0.198 24 Q C 1.821 177.721 176.000 -0.167 0.000 0.960 24 Q CA 1.403 57.079 55.803 -0.211 0.000 0.847 24 Q CB -0.390 28.259 28.738 -0.149 0.000 0.915 24 Q HN 0.590 nan 8.270 nan 0.000 0.448 25 W N 2.015 123.193 121.300 -0.205 0.000 2.374 25 W HA -0.184 4.476 4.660 -0.000 0.000 0.288 25 W C 1.872 178.283 176.519 -0.180 0.000 1.218 25 W CA 1.543 58.795 57.345 -0.156 0.000 1.245 25 W CB 0.218 29.614 29.460 -0.107 0.000 1.126 25 W HN 0.202 nan 8.180 nan 0.000 0.545 26 Q N -0.669 119.121 119.800 -0.017 0.000 2.089 26 Q HA -0.060 4.280 4.340 0.000 0.000 0.195 26 Q C 2.373 178.166 176.000 -0.345 0.000 0.963 26 Q CA 1.021 56.732 55.803 -0.154 0.000 0.834 26 Q CB -0.352 28.387 28.738 0.001 0.000 0.906 26 Q HN 0.189 nan 8.270 nan 0.000 0.452 27 R N 0.599 120.822 120.500 -0.463 0.000 2.092 27 R HA -0.124 4.216 4.340 0.000 0.000 0.231 27 R C 2.153 177.726 176.300 -1.211 0.000 1.119 27 R CA 1.247 56.861 56.100 -0.808 0.000 0.970 27 R CB 0.053 29.765 30.300 -0.979 0.000 0.864 27 R HN 0.328 nan 8.270 nan 0.000 0.440 28 Q N -0.073 119.113 119.800 -1.023 0.000 2.226 28 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 28 Q C 1.955 177.730 176.000 -0.376 0.000 0.975 28 Q CA 1.181 56.507 55.803 -0.794 0.000 0.866 28 Q CB 0.098 28.549 28.738 -0.477 0.000 0.915 28 Q HN 0.448 nan 8.270 nan 0.000 0.440 29 Q N 0.259 119.830 119.800 -0.382 0.000 2.167 29 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 29 Q C 1.472 177.389 176.000 -0.139 0.000 0.970 29 Q CA 1.091 56.739 55.803 -0.258 0.000 0.855 29 Q CB 0.162 28.688 28.738 -0.354 0.000 0.911 29 Q HN 0.424 nan 8.270 nan 0.000 0.438 30 E N -0.764 119.338 120.200 -0.164 0.000 2.170 30 E HA -0.111 4.239 4.350 0.000 0.000 0.191 30 E C 1.529 178.208 176.600 0.131 0.000 0.981 30 E CA 0.373 56.756 56.400 -0.029 0.000 0.830 30 E CB 0.115 29.792 29.700 -0.038 0.000 0.775 30 E HN 0.377 nan 8.360 nan 0.000 0.470 31 W N 1.323 122.530 121.300 -0.154 0.000 2.388 31 W HA -0.012 4.648 4.660 -0.000 0.000 0.294 31 W C 1.944 178.540 176.519 0.128 0.000 1.212 31 W CA 0.498 57.754 57.345 -0.149 0.000 1.271 31 W CB -0.645 28.428 29.460 -0.646 0.000 1.126 31 W HN 0.025 nan 8.180 nan 0.000 0.535 32 R N 0.039 120.779 120.500 0.399 0.000 2.193 32 R HA -0.103 4.237 4.340 0.000 0.000 0.229 32 R C 1.131 177.565 176.300 0.223 0.000 1.110 32 R CA 1.045 57.379 56.100 0.390 0.000 0.988 32 R CB -0.308 30.153 30.300 0.269 0.000 0.871 32 R HN 0.096 nan 8.270 nan 0.000 0.458 33 N N 0.377 119.176 118.700 0.165 0.000 2.230 33 N HA 0.047 4.787 4.740 0.000 0.000 0.202 33 N C -0.211 175.364 175.510 0.107 0.000 1.119 33 N CA 0.299 53.412 53.050 0.106 0.000 0.851 33 N CB 0.628 39.152 38.487 0.062 0.000 0.990 33 N HN 0.320 nan 8.380 nan 0.000 0.497 34 E N -0.549 119.740 120.200 0.149 0.000 2.504 34 E HA 0.489 4.839 4.350 0.000 0.000 0.253 34 E C 0.774 177.439 176.600 0.110 0.000 1.151 34 E CA -0.854 55.618 56.400 0.120 0.000 0.972 34 E CB 0.932 30.708 29.700 0.127 0.000 1.247 34 E HN 0.071 nan 8.360 nan 0.000 0.519 35 G N -0.471 108.374 108.800 0.075 0.000 2.485 35 G HA2 0.234 4.194 3.960 0.000 0.000 0.260 35 G HA3 0.234 4.194 3.960 0.000 0.000 0.260 35 G C 0.499 175.435 174.900 0.059 0.000 1.459 35 G CA 0.418 45.549 45.100 0.052 0.000 1.060 35 G HN 0.498 nan 8.290 nan 0.000 0.546 36 A N -2.020 120.814 122.820 0.023 0.000 1.924 36 A HA 0.485 4.805 4.320 0.000 0.000 0.211 36 A C 0.523 178.112 177.584 0.009 0.000 1.198 36 A CA 0.860 52.902 52.037 0.009 0.000 0.657 36 A CB 0.099 19.090 19.000 -0.013 0.000 0.852 36 A HN 0.586 nan 8.150 nan 0.000 0.454 37 V N 1.706 121.618 119.914 -0.003 0.000 2.482 37 V HA 0.415 4.535 4.120 0.000 0.000 0.295 37 V C -1.431 174.669 176.094 0.009 0.000 1.026 37 V CA -0.730 61.571 62.300 0.002 0.000 0.856 37 V CB 1.584 33.385 31.823 -0.037 0.000 1.001 37 V HN 0.333 nan 8.190 nan 0.000 0.424 38 E N 3.662 123.878 120.200 0.026 0.000 2.216 38 E HA 0.354 4.704 4.350 0.000 0.000 0.260 38 E C -0.431 176.204 176.600 0.060 0.000 0.880 38 E CA -0.704 55.713 56.400 0.029 0.000 0.765 38 E CB 2.530 32.224 29.700 -0.009 0.000 1.174 38 E HN 0.598 nan 8.360 nan 0.000 0.417 39 R N 3.751 124.330 120.500 0.133 0.000 2.442 39 R HA 0.283 4.623 4.340 0.000 0.000 0.291 39 R C 0.060 176.393 176.300 0.055 0.000 1.069 39 R CA -0.055 56.132 56.100 0.145 0.000 1.022 39 R CB 0.163 30.606 30.300 0.238 0.000 0.976 39 R HN 0.551 nan 8.270 nan 0.000 0.443 40 I N 0.419 120.997 120.570 0.014 0.000 2.509 40 I HA 0.325 4.495 4.170 0.000 0.000 0.293 40 I C 0.518 176.640 176.117 0.009 0.000 1.020 40 I CA -0.886 60.416 61.300 0.004 0.000 1.088 40 I CB 2.359 40.343 38.000 -0.027 0.000 1.267 40 I HN 0.644 nan 8.210 nan 0.000 0.430 41 E N 2.784 123.000 120.200 0.028 0.000 2.058 41 E HA -0.038 4.312 4.350 0.000 0.000 0.194 41 E C 0.097 176.727 176.600 0.050 0.000 0.997 41 E CA 1.212 57.636 56.400 0.041 0.000 0.801 41 E CB 0.330 30.058 29.700 0.046 0.000 0.746 41 E HN 0.466 nan 8.360 nan 0.000 0.450 42 R N 0.375 120.893 120.500 0.031 0.000 2.686 42 R HA 0.378 4.718 4.340 0.000 0.000 0.286 42 R C -2.622 173.650 176.300 -0.047 0.000 0.969 42 R CA -2.327 53.781 56.100 0.014 0.000 0.898 42 R CB 1.169 31.499 30.300 0.051 0.000 1.183 42 R HN -0.050 nan 8.270 nan 0.000 0.456 43 P HA 0.130 nan 4.420 nan 0.000 0.268 43 P C 0.423 177.702 177.300 -0.035 0.000 1.205 43 P CA 0.020 63.035 63.100 -0.142 0.000 0.771 43 P CB 0.691 32.178 31.700 -0.355 0.000 0.858 44 T N 1.492 116.071 114.554 0.041 0.000 2.904 44 T HA -0.045 4.305 4.350 0.000 0.000 0.267 44 T C 0.630 175.329 174.700 -0.000 0.000 1.059 44 T CA 1.196 63.352 62.100 0.094 0.000 1.137 44 T CB -0.157 68.829 68.868 0.196 0.000 0.879 44 T HN 0.337 nan 8.240 nan 0.000 0.467 45 R N 1.079 121.471 120.500 -0.181 0.000 2.335 45 R HA 0.409 4.749 4.340 0.000 0.000 0.302 45 R C 0.707 176.774 176.300 -0.390 0.000 1.147 45 R CA -0.231 55.631 56.100 -0.397 0.000 1.111 45 R CB 0.626 30.441 30.300 -0.807 0.000 1.122 45 R HN 0.181 nan 8.270 nan 0.000 0.557 46 L N 2.166 123.286 121.223 -0.170 0.000 2.046 46 L HA -0.244 4.096 4.340 0.000 0.000 0.208 46 L C 1.928 178.680 176.870 -0.196 0.000 1.077 46 L CA 1.829 56.592 54.840 -0.128 0.000 0.747 46 L CB -0.103 42.004 42.059 0.079 0.000 0.896 46 L HN 0.705 nan 8.230 nan 0.000 0.432 47 D N -0.191 120.120 120.400 -0.149 0.000 2.092 47 D HA -0.314 4.326 4.640 0.000 0.000 0.193 47 D C 1.963 178.111 176.300 -0.253 0.000 0.994 47 D CA 1.403 55.292 54.000 -0.186 0.000 0.828 47 D CB -0.272 40.512 40.800 -0.027 0.000 0.963 47 D HN 0.104 nan 8.370 nan 0.000 0.450 48 K N 1.181 121.374 120.400 -0.345 0.000 2.097 48 K HA 0.005 4.325 4.320 0.000 0.000 0.206 48 K C 2.184 178.520 176.600 -0.440 0.000 1.049 48 K CA 1.571 57.599 56.287 -0.431 0.000 0.933 48 K CB -0.578 31.513 32.500 -0.682 0.000 0.717 48 K HN 0.195 nan 8.250 nan 0.000 0.442 49 A N 0.807 123.313 122.820 -0.524 0.000 1.858 49 A HA -0.147 4.173 4.320 0.000 0.000 0.216 49 A C 2.119 179.685 177.584 -0.030 0.000 1.190 49 A CA 1.643 53.510 52.037 -0.282 0.000 0.617 49 A CB -0.473 18.277 19.000 -0.417 0.000 0.827 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 R N -0.740 119.728 120.500 -0.054 0.000 2.092 50 R HA -0.080 4.260 4.340 0.000 0.000 0.231 50 R C 2.578 178.836 176.300 -0.070 0.000 1.119 50 R CA 1.334 57.413 56.100 -0.035 0.000 0.970 50 R CB -0.401 29.775 30.300 -0.207 0.000 0.864 50 R HN 0.542 nan 8.270 nan 0.000 0.440 51 S N 0.751 116.385 115.700 -0.111 0.000 2.383 51 S HA -0.154 4.316 4.470 0.000 0.000 0.227 51 S C 1.805 176.386 174.600 -0.031 0.000 1.026 51 S CA 1.212 59.364 58.200 -0.079 0.000 0.981 51 S CB 0.084 63.226 63.200 -0.096 0.000 0.818 51 S HN 0.326 nan 8.310 nan 0.000 0.472 52 Q N -0.888 118.902 119.800 -0.017 0.000 2.378 52 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 52 Q C 1.385 177.433 176.000 0.080 0.000 0.954 52 Q CA 0.665 56.491 55.803 0.038 0.000 0.901 52 Q CB 0.284 29.061 28.738 0.065 0.000 0.981 52 Q HN 0.711 nan 8.270 nan 0.000 0.483 53 G N -0.336 108.511 108.800 0.079 0.000 2.425 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.177 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.177 53 G C -0.411 174.542 174.900 0.089 0.000 0.999 53 G CA -0.436 44.722 45.100 0.097 0.000 0.723 53 G HN 0.330 nan 8.290 nan 0.000 0.491 54 Y N 2.587 122.874 120.300 -0.023 0.000 2.511 54 Y HA 0.563 5.113 4.550 -0.000 0.000 0.332 54 Y C 0.273 176.142 175.900 -0.051 0.000 1.177 54 Y CA 0.438 58.516 58.100 -0.037 0.000 1.422 54 Y CB 0.565 39.006 38.460 -0.031 0.000 1.271 54 Y HN 0.075 nan 8.280 nan 0.000 0.550 55 K N 4.342 124.275 120.400 -0.778 0.000 2.422 55 K HA 0.644 4.964 4.320 0.000 0.000 0.251 55 K C -1.254 174.763 176.600 -0.972 0.000 0.933 55 K CA -1.020 54.868 56.287 -0.666 0.000 0.798 55 K CB 1.945 34.247 32.500 -0.331 0.000 1.238 55 K HN 0.707 nan 8.250 nan 0.000 0.428 56 A N 3.413 125.858 122.820 -0.625 0.000 2.915 56 A HA 0.168 4.488 4.320 0.000 0.000 0.292 56 A C -0.230 177.212 177.584 -0.237 0.000 1.632 56 A CA 0.369 52.185 52.037 -0.367 0.000 1.337 56 A CB -0.364 18.567 19.000 -0.115 0.000 1.111 56 A HN 0.644 nan 8.150 nan 0.000 0.569 57 K N 0.525 120.767 120.400 -0.263 0.000 2.399 57 K HA 0.419 4.739 4.320 0.000 0.000 0.260 57 K C -0.621 175.859 176.600 -0.200 0.000 1.049 57 K CA -0.722 55.442 56.287 -0.204 0.000 0.890 57 K CB 1.394 33.763 32.500 -0.218 0.000 1.430 57 K HN 0.653 nan 8.250 nan 0.000 0.459 58 Q N -0.183 119.470 119.800 -0.245 0.000 2.286 58 Q HA 0.304 4.644 4.340 0.000 0.000 0.257 58 Q C 0.251 175.997 176.000 -0.424 0.000 0.941 58 Q CA 0.724 56.328 55.803 -0.332 0.000 0.912 58 Q CB 1.253 29.702 28.738 -0.482 0.000 1.192 58 Q HN 0.912 nan 8.270 nan 0.000 0.410 59 G N 1.434 110.072 108.800 -0.270 0.000 2.141 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 59 G C -0.179 174.634 174.900 -0.145 0.000 0.984 59 G CA -0.204 44.790 45.100 -0.177 0.000 0.660 59 G HN 0.468 nan 8.290 nan 0.000 0.525 60 V N 1.306 121.136 119.914 -0.139 0.000 2.334 60 V HA 0.681 4.801 4.120 0.000 0.000 0.281 60 V C 0.139 176.207 176.094 -0.043 0.000 1.016 60 V CA -0.682 61.558 62.300 -0.099 0.000 0.832 60 V CB 1.265 33.002 31.823 -0.144 0.000 0.999 60 V HN 0.279 nan 8.190 nan 0.000 0.439 61 I N 5.066 125.582 120.570 -0.090 0.000 2.562 61 I HA 0.608 4.778 4.170 0.000 0.000 0.301 61 I C -0.185 175.857 176.117 -0.125 0.000 1.003 61 I CA -0.416 60.797 61.300 -0.146 0.000 1.127 61 I CB 2.183 39.969 38.000 -0.357 0.000 1.304 61 I HN 0.278 nan 8.210 nan 0.000 0.446 62 V N 3.972 123.820 119.914 -0.111 0.000 2.735 62 V HA 0.934 5.054 4.120 0.000 0.000 0.310 62 V C -0.493 175.531 176.094 -0.116 0.000 1.061 62 V CA -0.655 61.577 62.300 -0.113 0.000 0.913 62 V CB 1.661 33.419 31.823 -0.110 0.000 1.005 62 V HN 0.860 nan 8.190 nan 0.000 0.428 63 A N 3.905 126.661 122.820 -0.107 0.000 2.520 63 A HA 0.811 5.131 4.320 0.000 0.000 0.298 63 A C -0.829 176.705 177.584 -0.084 0.000 1.051 63 A CA -0.765 51.257 52.037 -0.024 0.000 0.690 63 A CB 1.702 20.799 19.000 0.161 0.000 1.281 63 A HN 0.780 nan 8.150 nan 0.000 0.402 64 R N 1.663 122.100 120.500 -0.105 0.000 2.265 64 R HA 0.615 4.955 4.340 0.000 0.000 0.319 64 R C -1.475 174.795 176.300 -0.050 0.000 1.006 64 R CA -0.212 55.788 56.100 -0.168 0.000 0.880 64 R CB 0.986 31.070 30.300 -0.360 0.000 1.077 64 R HN 0.506 nan 8.270 nan 0.000 0.454 65 V N 3.732 123.644 119.914 -0.004 0.000 2.448 65 V HA 0.288 4.408 4.120 0.000 0.000 0.295 65 V C -0.275 175.839 176.094 0.035 0.000 1.025 65 V CA -0.824 61.492 62.300 0.025 0.000 0.859 65 V CB 1.656 33.479 31.823 -0.000 0.000 0.988 65 V HN 0.910 nan 8.190 nan 0.000 0.431 66 S N 4.356 120.039 115.700 -0.028 0.000 2.429 66 S HA 0.814 5.284 4.470 0.000 0.000 0.302 66 S C -0.741 173.739 174.600 -0.199 0.000 1.115 66 S CA -0.583 57.455 58.200 -0.271 0.000 1.095 66 S CB 1.485 64.428 63.200 -0.427 0.000 0.987 66 S HN 0.452 nan 8.310 nan 0.000 0.474 67 V N 4.115 123.906 119.914 -0.205 0.000 2.769 67 V HA 0.597 4.717 4.120 0.000 0.000 0.312 67 V C 0.362 176.360 176.094 -0.160 0.000 1.061 67 V CA -1.205 61.014 62.300 -0.135 0.000 0.931 67 V CB 1.815 33.587 31.823 -0.085 0.000 1.010 67 V HN 1.069 nan 8.190 nan 0.000 0.433 68 R N 2.969 123.398 120.500 -0.118 0.000 2.734 68 R HA 0.220 4.560 4.340 0.000 0.000 0.266 68 R C -0.517 175.737 176.300 -0.077 0.000 1.044 68 R CA -0.019 56.019 56.100 -0.104 0.000 1.128 68 R CB 0.126 30.385 30.300 -0.069 0.000 1.010 68 R HN 0.675 nan 8.270 nan 0.000 0.461 69 K N 0.476 120.836 120.400 -0.067 0.000 2.118 69 K HA 0.500 4.820 4.320 0.000 0.000 0.264 69 K C 0.028 176.616 176.600 -0.020 0.000 1.000 69 K CA 0.525 56.790 56.287 -0.036 0.000 0.929 69 K CB 1.121 33.604 32.500 -0.028 0.000 1.021 69 K HN 0.940 nan 8.250 nan 0.000 0.463 70 G N 0.464 109.260 108.800 -0.006 0.000 2.466 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.316 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.316 70 G C -0.072 174.827 174.900 -0.001 0.000 1.270 70 G CA -0.320 44.779 45.100 -0.001 0.000 0.982 70 G HN 0.704 nan 8.290 nan 0.000 0.506 71 S N -0.039 115.662 115.700 0.001 0.000 2.502 71 S HA 0.714 5.184 4.470 0.000 0.000 0.251 71 S C 1.117 175.716 174.600 -0.001 0.000 1.254 71 S CA 1.008 59.209 58.200 0.002 0.000 0.989 71 S CB 0.181 63.384 63.200 0.005 0.000 1.015 71 S HN 2.483 nan 8.310 nan 0.000 0.529 72 A N 0.022 122.842 122.820 0.001 0.000 2.354 72 A HA 0.602 4.922 4.320 0.000 0.000 0.269 72 A C -0.005 177.579 177.584 0.000 0.000 1.109 72 A CA -0.610 51.427 52.037 0.000 0.000 0.800 72 A CB -0.135 18.867 19.000 0.004 0.000 1.045 72 A HN 0.639 nan 8.150 nan 0.000 0.489 73 R N 1.460 121.958 120.500 -0.002 0.000 2.825 73 R HA 0.259 4.599 4.340 0.000 0.000 0.261 73 R C -0.205 176.095 176.300 0.000 0.000 1.341 73 R CA 0.263 56.362 56.100 -0.003 0.000 1.353 73 R CB 0.080 30.376 30.300 -0.007 0.000 1.191 73 R HN 0.665 nan 8.270 nan 0.000 0.590 74 K N 1.478 121.880 120.400 0.004 0.000 2.207 74 K HA 0.411 4.731 4.320 0.000 0.000 0.255 74 K C -0.376 176.230 176.600 0.009 0.000 0.941 74 K CA -0.804 55.488 56.287 0.009 0.000 0.825 74 K CB 1.236 33.745 32.500 0.015 0.000 1.119 74 K HN 0.314 nan 8.250 nan 0.000 0.430 75 R N 2.327 122.833 120.500 0.010 0.000 2.410 75 R HA 0.204 4.544 4.340 0.000 0.000 0.288 75 R C 0.151 176.459 176.300 0.015 0.000 1.051 75 R CA -0.560 55.542 56.100 0.004 0.000 1.021 75 R CB 1.054 31.354 30.300 -0.000 0.000 1.032 75 R HN 0.481 nan 8.270 nan 0.000 0.481 76 R N 2.650 123.146 120.500 -0.006 0.000 2.539 76 R HA 0.008 4.348 4.340 0.000 0.000 0.275 76 R C 0.108 176.375 176.300 -0.055 0.000 1.077 76 R CA -0.523 55.568 56.100 -0.015 0.000 1.097 76 R CB 0.538 30.782 30.300 -0.093 0.000 1.018 76 R HN 0.694 nan 8.270 nan 0.000 0.483 77 H N 2.558 121.627 119.070 -0.002 0.000 3.070 77 H HA -0.016 4.540 4.556 0.000 0.000 0.313 77 H C -0.618 174.709 175.328 -0.002 0.000 0.997 77 H CA 0.406 56.453 56.048 -0.002 0.000 1.438 77 H CB 0.532 30.294 29.762 -0.001 0.000 1.455 77 H HN 0.578 nan 8.280 nan 0.000 0.575 78 K N 2.207 122.600 120.400 -0.012 0.000 2.372 78 K HA 0.401 4.721 4.320 0.000 0.000 0.200 78 K C 0.131 176.739 176.600 0.014 0.000 1.022 78 K CA 0.248 56.511 56.287 -0.039 0.000 1.125 78 K CB 0.863 33.347 32.500 -0.026 0.000 0.855 78 K HN 0.704 nan 8.250 nan 0.000 0.524 79 A N 0.146 123.014 122.820 0.080 0.000 2.530 79 A HA 0.684 5.004 4.320 0.000 0.000 0.288 79 A C -0.409 177.265 177.584 0.150 0.000 1.172 79 A CA -0.702 51.386 52.037 0.086 0.000 0.733 79 A CB 0.715 19.750 19.000 0.058 0.000 1.320 79 A HN 0.134 nan 8.150 nan 0.000 0.419 80 G N 0.150 109.003 108.800 0.088 0.000 2.335 80 G HA2 0.477 4.437 3.960 0.000 0.000 0.268 80 G HA3 0.477 4.437 3.960 0.000 0.000 0.268 80 G C -0.256 174.654 174.900 0.017 0.000 1.228 80 G CA 0.135 45.275 45.100 0.067 0.000 0.968 80 G HN 0.560 nan 8.290 nan 0.000 0.459 81 R N 0.509 120.978 120.500 -0.051 0.000 2.628 81 R HA 0.368 4.708 4.340 0.000 0.000 0.288 81 R C 0.446 176.651 176.300 -0.157 0.000 0.980 81 R CA -0.905 55.097 56.100 -0.163 0.000 0.891 81 R CB 1.444 31.503 30.300 -0.401 0.000 1.188 81 R HN 0.803 nan 8.270 nan 0.000 0.450 82 R N 1.135 121.571 120.500 -0.106 0.000 2.641 82 R HA 0.140 4.480 4.340 0.000 0.000 0.269 82 R C 0.789 177.032 176.300 -0.096 0.000 1.074 82 R CA 0.324 56.378 56.100 -0.077 0.000 1.133 82 R CB 0.549 30.819 30.300 -0.049 0.000 1.029 82 R HN 0.792 nan 8.270 nan 0.000 0.488 83 S N 1.136 116.797 115.700 -0.066 0.000 2.409 83 S HA -0.289 4.181 4.470 0.000 0.000 0.237 83 S C 1.621 176.187 174.600 -0.057 0.000 1.060 83 S CA 1.456 59.623 58.200 -0.055 0.000 1.052 83 S CB -0.318 62.865 63.200 -0.029 0.000 0.871 83 S HN 0.702 nan 8.310 nan 0.000 0.465 84 K N 0.972 121.342 120.400 -0.051 0.000 2.057 84 K HA 0.046 4.366 4.320 0.000 0.000 0.206 84 K C 1.515 178.083 176.600 -0.053 0.000 1.050 84 K CA 0.898 57.160 56.287 -0.042 0.000 0.935 84 K CB -0.176 32.305 32.500 -0.032 0.000 0.715 84 K HN 0.358 nan 8.250 nan 0.000 0.439 85 R N 0.728 121.179 120.500 -0.082 0.000 2.480 85 R HA 0.107 4.447 4.340 0.000 0.000 0.277 85 R C 0.933 177.132 176.300 -0.169 0.000 1.008 85 R CA 0.135 56.177 56.100 -0.096 0.000 1.090 85 R CB 0.181 30.428 30.300 -0.088 0.000 1.234 85 R HN 0.313 nan 8.270 nan 0.000 0.549 86 Q N 0.088 119.783 119.800 -0.175 0.000 2.280 86 Q HA 0.160 4.500 4.340 0.000 0.000 0.201 86 Q C 0.494 176.497 176.000 0.005 0.000 0.890 86 Q CA -0.135 55.538 55.803 -0.217 0.000 0.947 86 Q CB 1.075 29.704 28.738 -0.182 0.000 1.081 86 Q HN 0.221 nan 8.270 nan 0.000 0.502 87 G N -0.438 108.364 108.800 0.003 0.000 2.467 87 G HA2 0.333 4.293 3.960 0.000 0.000 0.257 87 G HA3 0.333 4.293 3.960 0.000 0.000 0.257 87 G C 0.470 175.401 174.900 0.051 0.000 1.227 87 G CA -0.315 44.803 45.100 0.030 0.000 0.835 87 G HN 0.072 nan 8.290 nan 0.000 0.556 88 V N 0.809 120.750 119.914 0.046 0.000 3.279 88 V HA 0.017 4.137 4.120 0.000 0.000 0.213 88 V C 2.601 178.709 176.094 0.024 0.000 1.335 88 V CA 1.330 63.654 62.300 0.040 0.000 1.317 88 V CB -0.368 31.480 31.823 0.041 0.000 1.209 88 V HN 0.647 nan 8.190 nan 0.000 0.525 89 T N 0.914 115.481 114.554 0.021 0.000 2.701 89 T HA -0.144 4.206 4.350 0.000 0.000 0.263 89 T C 1.765 176.472 174.700 0.012 0.000 1.040 89 T CA 1.648 63.757 62.100 0.015 0.000 1.147 89 T CB -0.208 68.669 68.868 0.014 0.000 0.865 89 T HN 0.294 nan 8.240 nan 0.000 0.426 90 R N 0.283 120.791 120.500 0.013 0.000 2.320 90 R HA 0.301 4.641 4.340 0.000 0.000 0.211 90 R C 0.090 176.395 176.300 0.009 0.000 0.931 90 R CA -0.038 56.068 56.100 0.010 0.000 1.071 90 R CB -0.163 30.142 30.300 0.009 0.000 1.025 90 R HN 0.403 nan 8.270 nan 0.000 0.495 91 I N 1.799 122.375 120.570 0.010 0.000 2.441 91 I HA 0.037 4.207 4.170 0.000 0.000 0.287 91 I C 0.665 176.787 176.117 0.007 0.000 1.049 91 I CA 0.076 61.381 61.300 0.009 0.000 1.381 91 I CB 1.263 39.269 38.000 0.010 0.000 1.409 91 I HN 0.075 nan 8.210 nan 0.000 0.523 92 T N 3.864 118.422 114.554 0.006 0.000 2.924 92 T HA 0.554 4.904 4.350 0.000 0.000 0.291 92 T C -0.094 174.608 174.700 0.004 0.000 1.045 92 T CA -1.198 60.905 62.100 0.005 0.000 1.015 92 T CB 1.734 70.606 68.868 0.006 0.000 1.103 92 T HN 0.379 nan 8.240 nan 0.000 0.496 93 R N 0.789 121.291 120.500 0.002 0.000 2.560 93 R HA 0.369 4.709 4.340 0.000 0.000 0.270 93 R C 1.031 177.332 176.300 0.001 0.000 1.074 93 R CA -0.652 55.448 56.100 0.001 0.000 1.140 93 R CB 0.842 31.141 30.300 -0.002 0.000 1.073 93 R HN 0.724 nan 8.270 nan 0.000 0.527 94 R N 0.634 121.134 120.500 0.001 0.000 2.313 94 R HA 0.058 4.398 4.340 0.000 0.000 0.199 94 R C 0.221 176.521 176.300 -0.001 0.000 0.958 94 R CA 0.629 56.730 56.100 0.002 0.000 1.047 94 R CB 0.228 30.530 30.300 0.003 0.000 0.955 94 R HN 0.251 nan 8.270 nan 0.000 0.481 95 K N 1.914 122.311 120.400 -0.004 0.000 2.244 95 K HA 0.071 4.391 4.320 0.000 0.000 0.260 95 K C -0.803 175.785 176.600 -0.019 0.000 0.951 95 K CA -0.692 55.588 56.287 -0.012 0.000 0.826 95 K CB 1.454 33.947 32.500 -0.012 0.000 1.108 95 K HN 0.014 nan 8.250 nan 0.000 0.433 96 D N 2.787 123.172 120.400 -0.026 0.000 2.344 96 D HA 0.016 4.656 4.640 0.000 0.000 0.244 96 D C 1.240 177.501 176.300 -0.065 0.000 1.134 96 D CA -0.285 53.697 54.000 -0.030 0.000 0.930 96 D CB 0.891 41.681 40.800 -0.017 0.000 1.175 96 D HN 0.425 nan 8.370 nan 0.000 0.437 97 I N -0.008 120.526 120.570 -0.059 0.000 2.315 97 I HA -0.342 3.828 4.170 0.000 0.000 0.251 97 I C 2.618 178.570 176.117 -0.276 0.000 1.125 97 I CA 1.415 62.656 61.300 -0.098 0.000 1.392 97 I CB -0.340 37.651 38.000 -0.014 0.000 1.065 97 I HN 0.531 nan 8.210 nan 0.000 0.424 98 Q N 0.937 120.509 119.800 -0.380 0.000 2.124 98 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 98 Q C 2.310 178.097 176.000 -0.354 0.000 0.977 98 Q CA 1.530 56.937 55.803 -0.660 0.000 0.850 98 Q CB 0.033 28.559 28.738 -0.354 0.000 0.901 98 Q HN 0.344 nan 8.270 nan 0.000 0.429 99 R N -0.975 119.404 120.500 -0.200 0.000 2.115 99 R HA -0.033 4.307 4.340 0.000 0.000 0.226 99 R C 2.127 178.356 176.300 -0.118 0.000 1.100 99 R CA 1.065 57.084 56.100 -0.135 0.000 0.980 99 R CB 0.140 30.390 30.300 -0.084 0.000 0.875 99 R HN 0.151 nan 8.270 nan 0.000 0.445 100 V N 0.473 120.320 119.914 -0.113 0.000 2.427 100 V HA -0.190 3.930 4.120 0.000 0.000 0.248 100 V C 2.289 178.333 176.094 -0.085 0.000 1.051 100 V CA 1.852 64.108 62.300 -0.074 0.000 1.048 100 V CB -0.628 31.157 31.823 -0.064 0.000 0.666 100 V HN 0.404 nan 8.190 nan 0.000 0.456 101 A N 0.007 122.740 122.820 -0.145 0.000 1.873 101 A HA -0.219 4.101 4.320 0.000 0.000 0.215 101 A C 2.201 179.724 177.584 -0.102 0.000 1.186 101 A CA 1.763 53.722 52.037 -0.130 0.000 0.616 101 A CB -0.485 18.391 19.000 -0.208 0.000 0.823 101 A HN 0.588 nan 8.150 nan 0.000 0.442 102 E N -0.301 119.816 120.200 -0.137 0.000 2.118 102 E HA -0.209 4.141 4.350 0.000 0.000 0.195 102 E C 1.998 178.516 176.600 -0.136 0.000 0.992 102 E CA 1.352 57.675 56.400 -0.129 0.000 0.804 102 E CB -0.165 29.445 29.700 -0.151 0.000 0.741 102 E HN 0.726 nan 8.360 nan 0.000 0.458 103 E N 0.476 120.601 120.200 -0.124 0.000 2.072 103 E HA -0.115 4.235 4.350 0.000 0.000 0.190 103 E C 2.158 178.802 176.600 0.074 0.000 0.982 103 E CA 0.493 56.844 56.400 -0.080 0.000 0.803 103 E CB 0.011 29.735 29.700 0.039 0.000 0.755 103 E HN 0.120 nan 8.360 nan 0.000 0.453 104 R N 0.395 120.919 120.500 0.040 0.000 2.120 104 R HA -0.099 4.241 4.340 0.000 0.000 0.234 104 R C 2.260 178.590 176.300 0.050 0.000 1.123 104 R CA 1.065 57.192 56.100 0.045 0.000 0.975 104 R CB -0.165 30.138 30.300 0.005 0.000 0.866 104 R HN 0.092 nan 8.270 nan 0.000 0.446 105 A N -0.129 122.726 122.820 0.058 0.000 1.854 105 A HA -0.127 4.193 4.320 0.000 0.000 0.214 105 A C 2.122 179.849 177.584 0.238 0.000 1.192 105 A CA 1.564 53.688 52.037 0.144 0.000 0.611 105 A CB -0.628 18.439 19.000 0.112 0.000 0.832 105 A HN 0.260 nan 8.150 nan 0.000 0.442 106 S N -1.114 114.669 115.700 0.138 0.000 2.442 106 S HA -0.114 4.356 4.470 0.000 0.000 0.236 106 S C 2.081 176.852 174.600 0.286 0.000 1.007 106 S CA 1.249 59.552 58.200 0.171 0.000 0.965 106 S CB -0.323 62.838 63.200 -0.065 0.000 0.773 106 S HN 0.562 nan 8.310 nan 0.000 0.504 107 R N -0.382 120.276 120.500 0.264 0.000 2.161 107 R HA 0.056 4.396 4.340 0.000 0.000 0.213 107 R C 2.065 178.385 176.300 0.033 0.000 1.055 107 R CA 1.396 57.606 56.100 0.184 0.000 0.996 107 R CB -0.289 30.101 30.300 0.149 0.000 0.901 107 R HN 0.315 nan 8.270 nan 0.000 0.456 108 T N -0.163 114.354 114.554 -0.062 0.000 2.951 108 T HA -0.011 4.339 4.350 0.000 0.000 0.268 108 T C 0.152 174.559 174.700 -0.488 0.000 1.073 108 T CA 0.964 62.860 62.100 -0.341 0.000 1.134 108 T CB 0.052 68.590 68.868 -0.551 0.000 0.884 108 T HN 0.035 nan 8.240 nan 0.000 0.479 109 F N 1.688 121.658 119.950 0.034 0.000 2.449 109 F HA 0.308 4.835 4.527 0.000 0.000 0.329 109 F C -1.751 174.074 175.800 0.043 0.000 1.245 109 F CA -2.366 55.650 58.000 0.028 0.000 1.193 109 F CB 1.404 40.413 39.000 0.015 0.000 1.425 109 F HN -0.069 nan 8.300 nan 0.000 0.544 110 P HA -0.167 nan 4.420 nan 0.000 0.229 110 P C 0.516 177.884 177.300 0.114 0.000 1.150 110 P CA 1.267 64.443 63.100 0.127 0.000 0.765 110 P CB 0.215 31.954 31.700 0.066 0.000 0.783 111 N N -0.524 118.249 118.700 0.122 0.000 2.407 111 N HA 0.028 4.768 4.740 0.000 0.000 0.182 111 N C 0.798 176.346 175.510 0.063 0.000 1.079 111 N CA 0.113 53.211 53.050 0.081 0.000 0.882 111 N CB -0.488 38.041 38.487 0.070 0.000 1.106 111 N HN 0.170 nan 8.380 nan 0.000 0.461 112 L N 0.958 122.228 121.223 0.078 0.000 2.421 112 L HA 0.421 4.761 4.340 0.000 0.000 0.263 112 L C 0.360 177.236 176.870 0.010 0.000 1.122 112 L CA -0.673 54.174 54.840 0.012 0.000 0.804 112 L CB 0.697 42.725 42.059 -0.052 0.000 1.150 112 L HN -0.112 nan 8.230 nan 0.000 0.457 113 R N 0.330 120.802 120.500 -0.048 0.000 2.599 113 R HA 0.483 4.823 4.340 0.000 0.000 0.295 113 R C -1.171 175.077 176.300 -0.086 0.000 0.963 113 R CA -0.896 55.169 56.100 -0.058 0.000 0.883 113 R CB 2.289 32.541 30.300 -0.080 0.000 1.171 113 R HN 0.288 nan 8.270 nan 0.000 0.450 114 V N 4.756 124.621 119.914 -0.082 0.000 2.521 114 V HA -0.052 4.068 4.120 0.000 0.000 0.286 114 V C 1.198 177.271 176.094 -0.034 0.000 1.034 114 V CA 0.278 62.533 62.300 -0.076 0.000 1.045 114 V CB 0.958 32.716 31.823 -0.108 0.000 0.974 114 V HN 0.690 nan 8.190 nan 0.000 0.480 115 L N 4.171 125.385 121.223 -0.016 0.000 2.200 115 L HA 0.360 4.700 4.340 0.000 0.000 0.200 115 L C 0.711 177.637 176.870 0.093 0.000 1.072 115 L CA 1.502 56.375 54.840 0.056 0.000 0.787 115 L CB 0.382 42.462 42.059 0.034 0.000 0.957 115 L HN 0.794 nan 8.230 nan 0.000 0.459 116 N N -1.284 117.449 118.700 0.055 0.000 3.356 116 N HA 0.217 4.957 4.740 0.000 0.000 0.246 116 N C -1.495 174.036 175.510 0.034 0.000 1.480 116 N CA 0.351 53.438 53.050 0.061 0.000 0.877 116 N CB 1.723 40.272 38.487 0.103 0.000 1.431 116 N HN 0.169 nan 8.380 nan 0.000 0.500 117 S N -0.570 115.160 115.700 0.051 0.000 2.596 117 S HA 0.833 5.303 4.470 0.000 0.000 0.270 117 S C -1.801 172.861 174.600 0.103 0.000 1.155 117 S CA -0.708 57.480 58.200 -0.021 0.000 0.827 117 S CB 1.932 65.088 63.200 -0.074 0.000 1.130 117 S HN 0.604 nan 8.310 nan 0.000 0.467 118 Y N -1.646 118.674 120.300 0.034 0.000 2.581 118 Y HA 0.805 5.355 4.550 0.000 0.000 0.337 118 Y C -0.352 175.538 175.900 -0.017 0.000 1.108 118 Y CA -1.030 57.076 58.100 0.011 0.000 1.033 118 Y CB 0.998 39.402 38.460 -0.094 0.000 1.318 118 Y HN 0.790 nan 8.280 nan 0.000 0.459 119 S N 0.702 116.435 115.700 0.055 0.000 2.548 119 S HA 0.438 4.908 4.470 0.000 0.000 0.277 119 S C 0.146 174.685 174.600 -0.102 0.000 1.315 119 S CA 0.040 58.097 58.200 -0.238 0.000 1.050 119 S CB 0.495 63.607 63.200 -0.147 0.000 0.918 119 S HN 1.315 nan 8.310 nan 0.000 0.497 120 V N 1.749 121.610 119.914 -0.087 0.000 2.991 120 V HA 0.733 4.853 4.120 0.000 0.000 0.355 120 V C 0.693 177.099 176.094 0.519 0.000 1.384 120 V CA 0.162 62.510 62.300 0.081 0.000 1.171 120 V CB -0.834 31.001 31.823 0.020 0.000 1.190 120 V HN 1.340 nan 8.190 nan 0.000 0.540 121 G N 0.819 109.880 108.800 0.435 0.000 2.525 121 G HA2 0.224 4.184 3.960 0.000 0.000 0.685 121 G HA3 0.224 4.184 3.960 0.000 0.000 0.685 121 G C -0.947 174.270 174.900 0.527 0.000 1.290 121 G CA -0.129 45.270 45.100 0.499 0.000 0.915 121 G HN 1.445 nan 8.290 nan 0.000 0.548 122 Q N -0.918 119.173 119.800 0.485 0.000 2.578 122 Q HA 0.660 5.000 4.340 0.000 0.000 0.284 122 Q C -0.841 175.380 176.000 0.367 0.000 0.960 122 Q CA -0.370 55.681 55.803 0.412 0.000 0.809 122 Q CB 1.945 30.797 28.738 0.190 0.000 1.462 122 Q HN 0.818 nan 8.270 nan 0.000 0.392 123 D N 0.558 121.140 120.400 0.304 0.000 2.607 123 D HA 0.385 5.025 4.640 0.000 0.000 0.253 123 D C 0.962 177.330 176.300 0.113 0.000 1.171 123 D CA -0.075 54.062 54.000 0.228 0.000 1.084 123 D CB -0.267 40.696 40.800 0.272 0.000 1.203 123 D HN 0.632 nan 8.370 nan 0.000 0.629 124 G N -1.586 107.264 108.800 0.084 0.000 2.572 124 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 124 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 124 G C 1.115 176.027 174.900 0.020 0.000 1.133 124 G CA 0.518 45.649 45.100 0.051 0.000 0.791 124 G HN 0.541 nan 8.290 nan 0.000 0.538 125 R N -0.528 119.970 120.500 -0.003 0.000 2.521 125 R HA 0.236 4.576 4.340 0.000 0.000 0.289 125 R C 0.289 176.527 176.300 -0.104 0.000 0.936 125 R CA -0.145 55.932 56.100 -0.039 0.000 1.089 125 R CB 0.041 30.326 30.300 -0.026 0.000 1.348 125 R HN 0.480 nan 8.270 nan 0.000 0.536 126 Q N 0.721 120.411 119.800 -0.183 0.000 2.511 126 Q HA 0.523 4.863 4.340 0.000 0.000 0.289 126 Q C -1.667 174.094 176.000 -0.398 0.000 1.021 126 Q CA -1.165 54.432 55.803 -0.344 0.000 0.785 126 Q CB 2.196 30.606 28.738 -0.547 0.000 1.472 126 Q HN -0.100 nan 8.270 nan 0.000 0.411 127 K N 0.676 120.852 120.400 -0.374 0.000 2.316 127 K HA 0.505 4.825 4.320 0.000 0.000 0.251 127 K C -1.411 175.050 176.600 -0.230 0.000 0.934 127 K CA -0.644 55.538 56.287 -0.174 0.000 0.802 127 K CB 1.874 34.398 32.500 0.039 0.000 1.171 127 K HN 0.463 nan 8.250 nan 0.000 0.426 128 W N 1.792 123.104 121.300 0.021 0.000 2.573 128 W HA 0.300 4.960 4.660 -0.000 0.000 0.326 128 W C -0.258 176.104 176.519 -0.263 0.000 1.049 128 W CA -0.434 56.868 57.345 -0.070 0.000 1.220 128 W CB 1.651 31.049 29.460 -0.103 0.000 1.373 128 W HN 0.624 nan 8.180 nan 0.000 0.507 129 H N 0.429 119.513 119.070 0.024 0.000 2.771 129 H HA 0.236 4.792 4.556 0.000 0.000 0.361 129 H C -0.724 174.430 175.328 -0.291 0.000 1.108 129 H CA -0.596 55.366 56.048 -0.143 0.000 1.201 129 H CB 2.200 31.887 29.762 -0.124 0.000 1.681 129 H HN 0.220 nan 8.280 nan 0.000 0.534 130 E N 2.028 121.938 120.200 -0.484 0.000 2.175 130 E HA 0.431 4.781 4.350 0.000 0.000 0.278 130 E C -0.773 175.472 176.600 -0.591 0.000 0.969 130 E CA -0.832 55.209 56.400 -0.599 0.000 0.796 130 E CB 2.232 31.456 29.700 -0.793 0.000 1.104 130 E HN 0.167 nan 8.360 nan 0.000 0.395 131 V N 4.694 124.426 119.914 -0.304 0.000 2.417 131 V HA 0.333 4.453 4.120 0.000 0.000 0.291 131 V C -0.014 175.998 176.094 -0.137 0.000 1.024 131 V CA -0.715 61.472 62.300 -0.188 0.000 0.861 131 V CB 1.229 32.987 31.823 -0.107 0.000 0.985 131 V HN 0.593 nan 8.190 nan 0.000 0.436 132 I N 6.075 126.603 120.570 -0.070 0.000 2.337 132 I HA 0.360 4.530 4.170 0.000 0.000 0.291 132 I C -0.567 175.518 176.117 -0.053 0.000 1.046 132 I CA 0.030 61.321 61.300 -0.015 0.000 1.324 132 I CB 0.796 38.848 38.000 0.087 0.000 1.409 132 I HN 0.386 nan 8.210 nan 0.000 0.494 133 L N 7.428 128.585 121.223 -0.111 0.000 2.333 133 L HA 0.597 4.937 4.340 0.000 0.000 0.269 133 L C -0.453 176.329 176.870 -0.146 0.000 1.010 133 L CA -0.527 54.222 54.840 -0.151 0.000 0.818 133 L CB 1.753 43.658 42.059 -0.256 0.000 1.306 133 L HN 0.336 nan 8.230 nan 0.000 0.430 134 I N 0.719 121.204 120.570 -0.142 0.000 2.608 134 I HA 0.288 4.458 4.170 0.000 0.000 0.295 134 I C -0.726 175.317 176.117 -0.124 0.000 1.049 134 I CA -0.501 60.711 61.300 -0.147 0.000 1.063 134 I CB 1.903 39.786 38.000 -0.195 0.000 1.248 134 I HN 0.544 nan 8.210 nan 0.000 0.424 135 D N 7.820 128.161 120.400 -0.097 0.000 2.380 135 D HA 0.254 4.894 4.640 0.000 0.000 0.230 135 D C -1.602 174.671 176.300 -0.045 0.000 1.154 135 D CA -1.852 52.122 54.000 -0.043 0.000 0.859 135 D CB 1.804 42.614 40.800 0.017 0.000 1.045 135 D HN 0.233 nan 8.370 nan 0.000 0.495 136 P HA -0.035 nan 4.420 nan 0.000 0.233 136 P C 0.467 177.750 177.300 -0.028 0.000 1.167 136 P CA 0.430 63.491 63.100 -0.065 0.000 0.770 136 P CB 0.661 32.322 31.700 -0.065 0.000 0.837 137 N N -1.459 117.239 118.700 -0.003 0.000 2.356 137 N HA -0.036 4.704 4.740 0.000 0.000 0.178 137 N C 0.672 176.185 175.510 0.006 0.000 1.075 137 N CA 0.216 53.264 53.050 -0.004 0.000 0.889 137 N CB -0.342 38.138 38.487 -0.012 0.000 0.999 137 N HN 0.268 nan 8.380 nan 0.000 0.464 138 H N 3.643 122.686 119.070 -0.045 0.000 2.767 138 H HA 0.101 4.657 4.556 0.000 0.000 0.316 138 H C -1.417 173.884 175.328 -0.045 0.000 1.059 138 H CA -1.464 54.559 56.048 -0.042 0.000 1.461 138 H CB 1.520 31.253 29.762 -0.048 0.000 1.475 138 H HN 0.006 nan 8.280 nan 0.000 0.531 139 P HA -0.104 nan 4.420 nan 0.000 0.228 139 P C 0.894 178.277 177.300 0.139 0.000 1.151 139 P CA 0.996 64.172 63.100 0.128 0.000 0.770 139 P CB 0.132 31.868 31.700 0.059 0.000 0.786 140 A N -0.820 122.139 122.820 0.231 0.000 2.119 140 A HA -0.032 4.288 4.320 0.000 0.000 0.217 140 A C 2.093 179.633 177.584 -0.072 0.000 1.153 140 A CA 0.953 52.975 52.037 -0.024 0.000 0.692 140 A CB -1.047 17.773 19.000 -0.301 0.000 0.799 140 A HN 0.191 nan 8.150 nan 0.000 0.458 141 I N -1.838 118.707 120.570 -0.042 0.000 3.616 141 I HA -0.057 4.113 4.170 0.000 0.000 0.296 141 I C 2.179 178.263 176.117 -0.055 0.000 1.226 141 I CA 0.314 61.568 61.300 -0.077 0.000 1.394 141 I CB 0.049 37.986 38.000 -0.105 0.000 1.171 141 I HN 0.227 nan 8.210 nan 0.000 0.442 142 Q N 0.771 120.560 119.800 -0.018 0.000 2.437 142 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 142 Q C 0.937 176.932 176.000 -0.009 0.000 0.972 142 Q CA 0.859 56.652 55.803 -0.016 0.000 0.903 142 Q CB -0.008 28.729 28.738 -0.001 0.000 0.967 142 Q HN 0.466 nan 8.270 nan 0.000 0.486 143 N N 0.071 118.767 118.700 -0.007 0.000 2.184 143 N HA -0.010 4.730 4.740 0.000 0.000 0.206 143 N C -0.513 174.992 175.510 -0.008 0.000 1.151 143 N CA 0.152 53.200 53.050 -0.003 0.000 0.878 143 N CB 0.636 39.125 38.487 0.002 0.000 1.014 143 N HN 0.116 nan 8.380 nan 0.000 0.512 144 D N 1.629 122.016 120.400 -0.022 0.000 2.325 144 D HA 0.042 4.682 4.640 0.000 0.000 0.251 144 D C 0.396 176.698 176.300 0.003 0.000 1.196 144 D CA 0.038 54.024 54.000 -0.023 0.000 0.866 144 D CB 0.886 41.654 40.800 -0.052 0.000 1.101 144 D HN 0.032 nan 8.370 nan 0.000 0.476 145 D N 2.557 122.968 120.400 0.018 0.000 2.378 145 D HA -0.107 4.533 4.640 0.000 0.000 0.222 145 D C 0.288 176.635 176.300 0.078 0.000 0.980 145 D CA 0.636 54.662 54.000 0.043 0.000 0.907 145 D CB 0.625 41.443 40.800 0.031 0.000 0.899 145 D HN 0.477 nan 8.370 nan 0.000 0.527 146 D N -0.370 120.075 120.400 0.075 0.000 2.380 146 D HA 0.099 4.739 4.640 0.000 0.000 0.212 146 D C 1.834 178.263 176.300 0.215 0.000 1.021 146 D CA 0.200 54.276 54.000 0.126 0.000 0.884 146 D CB 0.676 41.517 40.800 0.069 0.000 1.001 146 D HN 0.220 nan 8.370 nan 0.000 0.506 147 L N 0.588 121.846 121.223 0.058 0.000 2.966 147 L HA 0.119 4.459 4.340 0.000 0.000 0.262 147 L C 1.766 178.424 176.870 -0.354 0.000 1.165 147 L CA 0.109 54.853 54.840 -0.161 0.000 0.978 147 L CB 0.389 42.340 42.059 -0.180 0.000 1.337 147 L HN -0.110 nan 8.230 nan 0.000 0.563 148 S N 0.218 115.845 115.700 -0.120 0.000 2.507 148 S HA -0.149 4.321 4.470 0.000 0.000 0.235 148 S C 1.741 176.293 174.600 -0.080 0.000 0.988 148 S CA 0.208 58.346 58.200 -0.103 0.000 0.944 148 S CB -0.516 62.678 63.200 -0.010 0.000 0.762 148 S HN 0.672 nan 8.310 nan 0.000 0.526 149 W N 1.056 122.351 121.300 -0.007 0.000 2.374 149 W HA 0.097 4.757 4.660 0.000 0.000 0.288 149 W C 1.562 178.079 176.519 -0.003 0.000 1.218 149 W CA 0.060 57.402 57.345 -0.005 0.000 1.245 149 W CB -0.871 28.584 29.460 -0.007 0.000 1.126 149 W HN 0.343 nan 8.180 nan 0.000 0.545 150 I N 1.115 121.264 120.570 -0.701 0.000 3.334 150 I HA -0.154 4.016 4.170 0.000 0.000 0.282 150 I C 1.356 177.313 176.117 -0.267 0.000 1.313 150 I CA 0.685 61.588 61.300 -0.662 0.000 1.396 150 I CB -0.073 37.242 38.000 -1.141 0.000 1.054 150 I HN -0.072 nan 8.210 nan 0.000 0.495 151 C N 1.111 120.309 119.300 -0.170 0.000 2.594 151 C HA 0.359 4.819 4.460 0.000 0.000 0.265 151 C C 1.547 176.523 174.990 -0.023 0.000 1.351 151 C CA -0.361 58.606 59.018 -0.085 0.000 1.744 151 C CB -1.527 26.172 27.740 -0.069 0.000 1.890 151 C HN 0.511 nan 8.230 nan 0.000 0.551 152 A N 1.359 124.186 122.820 0.012 0.000 2.462 152 A HA 0.178 4.498 4.320 0.000 0.000 0.243 152 A C 1.048 178.653 177.584 0.036 0.000 1.076 152 A CA 0.154 52.215 52.037 0.040 0.000 0.773 152 A CB 0.231 19.279 19.000 0.079 0.000 1.010 152 A HN 0.427 nan 8.150 nan 0.000 0.493 153 D N 1.217 121.636 120.400 0.032 0.000 2.158 153 D HA -0.187 4.453 4.640 0.000 0.000 0.197 153 D C 1.150 177.474 176.300 0.040 0.000 0.995 153 D CA 2.108 56.127 54.000 0.030 0.000 0.846 153 D CB -0.204 40.611 40.800 0.026 0.000 0.941 153 D HN 0.838 nan 8.370 nan 0.000 0.456 154 D N -0.403 120.027 120.400 0.049 0.000 2.363 154 D HA -0.090 4.550 4.640 0.000 0.000 0.226 154 D C 1.279 177.622 176.300 0.072 0.000 1.020 154 D CA 0.402 54.435 54.000 0.057 0.000 0.892 154 D CB -0.190 40.642 40.800 0.053 0.000 0.900 154 D HN 0.063 nan 8.370 nan 0.000 0.531 155 Q N 0.002 119.848 119.800 0.076 0.000 2.247 155 Q HA 0.303 4.643 4.340 0.000 0.000 0.204 155 Q C 0.133 176.170 176.000 0.062 0.000 0.872 155 Q CA -0.058 55.798 55.803 0.089 0.000 0.951 155 Q CB 0.836 29.635 28.738 0.103 0.000 1.099 155 Q HN 0.404 nan 8.270 nan 0.000 0.501 156 A N 1.795 124.651 122.820 0.060 0.000 2.491 156 A HA 0.129 4.449 4.320 0.000 0.000 0.261 156 A C 0.121 177.769 177.584 0.106 0.000 1.101 156 A CA 0.006 52.084 52.037 0.067 0.000 0.772 156 A CB 0.102 19.136 19.000 0.056 0.000 1.043 156 A HN 0.358 nan 8.150 nan 0.000 0.501 157 D N 0.678 121.165 120.400 0.146 0.000 2.870 157 D HA -0.210 4.430 4.640 0.000 0.000 0.228 157 D C 1.386 177.798 176.300 0.187 0.000 1.147 157 D CA 1.294 55.465 54.000 0.285 0.000 0.757 157 D CB -0.776 40.247 40.800 0.373 0.000 1.091 157 D HN 0.971 nan 8.370 nan 0.000 0.429 158 R N -0.279 120.262 120.500 0.068 0.000 2.154 158 R HA -0.152 4.188 4.340 0.000 0.000 0.248 158 R C 1.961 178.233 176.300 -0.046 0.000 1.155 158 R CA 1.673 57.793 56.100 0.033 0.000 0.979 158 R CB -0.641 29.691 30.300 0.053 0.000 0.869 158 R HN 0.289 nan 8.270 nan 0.000 0.452 159 V N 0.928 120.713 119.914 -0.214 0.000 2.453 159 V HA -0.140 3.980 4.120 0.000 0.000 0.247 159 V C 1.678 177.582 176.094 -0.317 0.000 1.048 159 V CA 1.419 63.515 62.300 -0.339 0.000 1.049 159 V CB -0.410 31.089 31.823 -0.540 0.000 0.672 159 V HN 0.362 nan 8.190 nan 0.000 0.457 160 F N 0.282 120.240 119.950 0.013 0.000 2.604 160 F HA 0.072 4.599 4.527 0.000 0.000 0.298 160 F C 2.303 178.108 175.800 0.008 0.000 1.131 160 F CA 0.790 58.794 58.000 0.007 0.000 1.457 160 F CB -0.161 38.843 39.000 0.007 0.000 1.095 160 F HN 0.063 nan 8.300 nan 0.000 0.574 161 R N -0.079 120.501 120.500 0.132 0.000 2.432 161 R HA 0.253 4.593 4.340 0.000 0.000 0.260 161 R C 1.226 177.553 176.300 0.044 0.000 0.935 161 R CA 0.444 56.597 56.100 0.089 0.000 1.080 161 R CB 0.426 30.779 30.300 0.087 0.000 1.155 161 R HN 0.237 nan 8.270 nan 0.000 0.531 162 G N 1.587 110.398 108.800 0.018 0.000 2.198 162 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 162 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 162 G C 0.507 175.407 174.900 0.001 0.000 1.025 162 G CA -0.003 45.097 45.100 -0.000 0.000 0.769 162 G HN 0.311 nan 8.290 nan 0.000 0.507 163 L N 0.276 121.503 121.223 0.007 0.000 2.591 163 L HA 0.137 4.477 4.340 0.000 0.000 0.228 163 L C 1.474 178.358 176.870 0.023 0.000 1.133 163 L CA 0.394 55.247 54.840 0.021 0.000 0.880 163 L CB -0.302 41.785 42.059 0.046 0.000 1.033 163 L HN 0.234 nan 8.230 nan 0.000 0.450 164 T N -0.470 114.086 114.554 0.003 0.000 2.849 164 T HA 0.222 4.572 4.350 0.000 0.000 0.284 164 T C 1.404 176.106 174.700 0.003 0.000 1.004 164 T CA 0.180 62.285 62.100 0.008 0.000 1.021 164 T CB 1.861 70.714 68.868 -0.025 0.000 1.013 164 T HN 0.298 nan 8.240 nan 0.000 0.527 165 G N 0.349 109.156 108.800 0.011 0.000 2.408 165 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 165 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 165 G C 1.637 176.538 174.900 0.002 0.000 1.150 165 G CA 0.716 45.819 45.100 0.005 0.000 0.776 165 G HN 0.767 nan 8.290 nan 0.000 0.542 166 A N 0.634 123.453 122.820 -0.002 0.000 2.014 166 A HA 0.276 4.596 4.320 0.000 0.000 0.218 166 A C 2.575 180.147 177.584 -0.019 0.000 1.163 166 A CA 1.781 53.812 52.037 -0.010 0.000 0.652 166 A CB -0.635 18.349 19.000 -0.027 0.000 0.808 166 A HN 0.437 nan 8.150 nan 0.000 0.449 167 G N -0.306 108.481 108.800 -0.022 0.000 2.404 167 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 167 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 167 G C 1.739 176.633 174.900 -0.010 0.000 1.189 167 G CA 0.687 45.775 45.100 -0.020 0.000 0.789 167 G HN 0.527 nan 8.290 nan 0.000 0.533 168 R N -0.114 120.381 120.500 -0.008 0.000 2.115 168 R HA 0.079 4.419 4.340 0.000 0.000 0.230 168 R C 2.743 179.040 176.300 -0.005 0.000 1.111 168 R CA 0.801 56.896 56.100 -0.007 0.000 0.976 168 R CB -0.160 30.133 30.300 -0.011 0.000 0.870 168 R HN 0.242 nan 8.270 nan 0.000 0.445 169 R N -0.064 120.434 120.500 -0.003 0.000 2.090 169 R HA -0.054 4.286 4.340 0.000 0.000 0.228 169 R C 1.873 178.174 176.300 0.001 0.000 1.110 169 R CA 1.346 57.447 56.100 0.001 0.000 0.973 169 R CB -0.214 30.090 30.300 0.006 0.000 0.869 169 R HN 0.149 nan 8.270 nan 0.000 0.440 170 N N 0.857 119.556 118.700 -0.002 0.000 2.396 170 N HA -0.082 4.658 4.740 0.000 0.000 0.180 170 N C 1.154 176.663 175.510 -0.001 0.000 1.028 170 N CA 0.820 53.869 53.050 -0.002 0.000 0.893 170 N CB 0.222 38.704 38.487 -0.008 0.000 0.967 170 N HN 0.025 nan 8.380 nan 0.000 0.440 171 R N -0.693 119.807 120.500 -0.001 0.000 2.313 171 R HA 0.155 4.495 4.340 0.000 0.000 0.199 171 R C 0.638 176.938 176.300 0.001 0.000 0.958 171 R CA 0.571 56.671 56.100 0.000 0.000 1.047 171 R CB -0.008 30.292 30.300 0.000 0.000 0.955 171 R HN 0.299 nan 8.270 nan 0.000 0.481 172 G N 1.159 109.959 108.800 0.001 0.000 2.160 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 172 G C 0.498 175.398 174.900 -0.001 0.000 1.008 172 G CA -0.063 45.037 45.100 0.001 0.000 0.724 172 G HN 0.334 nan 8.290 nan 0.000 0.514 173 L N 0.364 121.585 121.223 -0.002 0.000 2.591 173 L HA 0.101 4.441 4.340 0.000 0.000 0.228 173 L C 2.609 179.475 176.870 -0.006 0.000 1.133 173 L CA 0.712 55.549 54.840 -0.005 0.000 0.880 173 L CB -0.110 41.945 42.059 -0.007 0.000 1.033 173 L HN 0.299 nan 8.230 nan 0.000 0.450 174 S N 0.260 115.958 115.700 -0.004 0.000 2.351 174 S HA -0.094 4.376 4.470 0.000 0.000 0.220 174 S C 1.295 175.892 174.600 -0.005 0.000 1.035 174 S CA 1.113 59.310 58.200 -0.004 0.000 1.031 174 S CB -0.428 62.772 63.200 -0.000 0.000 0.928 174 S HN 0.538 nan 8.310 nan 0.000 0.433 175 G N 0.536 109.334 108.800 -0.003 0.000 2.442 175 G HA2 0.290 4.250 3.960 0.000 0.000 0.249 175 G HA3 0.290 4.250 3.960 0.000 0.000 0.249 175 G C 0.263 175.160 174.900 -0.005 0.000 1.263 175 G CA -0.447 44.651 45.100 -0.004 0.000 0.846 175 G HN 0.323 nan 8.290 nan 0.000 0.555 176 K N 1.542 121.938 120.400 -0.006 0.000 2.361 176 K HA 0.136 4.456 4.320 0.000 0.000 0.194 176 K C 1.660 178.256 176.600 -0.006 0.000 1.032 176 K CA 0.466 56.748 56.287 -0.007 0.000 1.048 176 K CB 0.921 33.416 32.500 -0.009 0.000 0.842 176 K HN 0.530 nan 8.250 nan 0.000 0.526 177 G N 1.191 109.989 108.800 -0.004 0.000 3.345 177 G HA2 0.070 4.030 3.960 0.000 0.000 0.202 177 G HA3 0.070 4.030 3.960 0.000 0.000 0.202 177 G C -0.775 174.124 174.900 -0.002 0.000 1.740 177 G CA -0.363 44.735 45.100 -0.003 0.000 0.806 177 G HN -0.068 nan 8.290 nan 0.000 0.718 178 K N 0.938 121.337 120.400 -0.002 0.000 2.451 178 K HA 0.347 4.667 4.320 0.000 0.000 0.280 178 K C 1.002 177.602 176.600 -0.000 0.000 1.020 178 K CA 1.058 57.344 56.287 -0.001 0.000 1.008 178 K CB 0.286 32.786 32.500 -0.000 0.000 0.917 178 K HN 1.055 nan 8.250 nan 0.000 0.478 179 G N 2.032 110.832 108.800 0.000 0.000 2.213 179 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 179 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 179 G C 0.225 175.125 174.900 0.000 0.000 0.991 179 G CA 0.434 45.534 45.100 0.001 0.000 0.629 179 G HN 0.738 nan 8.290 nan 0.000 0.517 180 S N -0.149 115.551 115.700 -0.001 0.000 2.526 180 S HA 0.540 5.010 4.470 0.000 0.000 0.245 180 S C 0.946 175.545 174.600 -0.001 0.000 1.103 180 S CA 0.593 58.793 58.200 -0.001 0.000 1.095 180 S CB 0.874 64.073 63.200 -0.002 0.000 0.826 180 S HN 0.309 nan 8.310 nan 0.000 0.468 181 E N 2.268 122.468 120.200 -0.001 0.000 2.112 181 E HA 0.061 4.411 4.350 0.000 0.000 0.190 181 E C 1.503 178.103 176.600 -0.000 0.000 0.979 181 E CA 0.821 57.221 56.400 -0.001 0.000 0.814 181 E CB 0.032 29.732 29.700 -0.001 0.000 0.762 181 E HN 0.518 nan 8.360 nan 0.000 0.460 182 K N 0.071 120.471 120.400 0.000 0.000 2.358 182 K HA 0.136 4.456 4.320 0.000 0.000 0.197 182 K C 1.369 177.970 176.600 0.001 0.000 1.025 182 K CA 0.903 57.190 56.287 0.001 0.000 1.104 182 K CB 0.852 33.352 32.500 0.001 0.000 0.855 182 K HN 0.209 nan 8.250 nan 0.000 0.531 183 T N -1.906 112.648 114.554 0.000 0.000 3.056 183 T HA 0.076 4.426 4.350 0.000 0.000 0.241 183 T C 1.057 175.757 174.700 -0.000 0.000 1.006 183 T CA -0.199 61.902 62.100 0.000 0.000 1.115 183 T CB 0.219 69.087 68.868 -0.000 0.000 0.939 183 T HN -0.007 nan 8.240 nan 0.000 0.462 184 R N 2.535 123.034 120.500 -0.002 0.000 2.349 184 R HA 0.363 4.703 4.340 0.000 0.000 0.299 184 R C -1.675 174.624 176.300 -0.002 0.000 1.027 184 R CA -1.882 54.217 56.100 -0.003 0.000 0.958 184 R CB 1.120 31.418 30.300 -0.004 0.000 1.047 184 R HN 0.134 nan 8.270 nan 0.000 0.468 185 P HA 0.007 nan 4.420 nan 0.000 0.231 185 P C -0.688 176.613 177.300 0.001 0.000 1.168 185 P CA 0.528 63.627 63.100 -0.001 0.000 0.779 185 P CB 0.487 32.187 31.700 -0.001 0.000 0.844 186 S N -2.103 113.598 115.700 0.002 0.000 2.567 186 S HA 0.330 4.800 4.470 0.000 0.000 0.270 186 S C 0.545 175.148 174.600 0.004 0.000 1.152 186 S CA -0.843 57.360 58.200 0.004 0.000 0.835 186 S CB 0.591 63.795 63.200 0.007 0.000 1.115 186 S HN -0.147 nan 8.310 nan 0.000 0.459 187 L N 0.848 122.074 121.223 0.005 0.000 2.056 187 L HA 0.092 4.432 4.340 0.000 0.000 0.207 187 L C 2.949 179.822 176.870 0.005 0.000 1.078 187 L CA 1.203 56.046 54.840 0.005 0.000 0.749 187 L CB -0.417 41.645 42.059 0.006 0.000 0.901 187 L HN 0.807 nan 8.230 nan 0.000 0.433 188 R N 0.176 120.680 120.500 0.007 0.000 2.120 188 R HA -0.160 4.180 4.340 0.000 0.000 0.234 188 R C 2.574 178.878 176.300 0.005 0.000 1.123 188 R CA 1.620 57.724 56.100 0.007 0.000 0.975 188 R CB -0.084 30.221 30.300 0.009 0.000 0.866 188 R HN 0.462 nan 8.270 nan 0.000 0.446 189 S N -0.030 115.673 115.700 0.005 0.000 2.428 189 S HA -0.020 4.450 4.470 0.000 0.000 0.230 189 S C 1.116 175.718 174.600 0.003 0.000 1.014 189 S CA 0.712 58.914 58.200 0.004 0.000 0.957 189 S CB -0.021 63.181 63.200 0.003 0.000 0.784 189 S HN 0.307 nan 8.310 nan 0.000 0.499 190 N N 1.502 120.203 118.700 0.003 0.000 2.295 190 N HA 0.221 4.961 4.740 0.000 0.000 0.221 190 N C 0.969 176.480 175.510 0.002 0.000 1.129 190 N CA 0.624 53.675 53.050 0.002 0.000 0.836 190 N CB 0.352 38.840 38.487 0.002 0.000 1.040 190 N HN 0.666 nan 8.380 nan 0.000 0.494 191 G N 0.872 109.673 108.800 0.002 0.000 2.203 191 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 191 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 191 G C 0.758 175.660 174.900 0.002 0.000 1.012 191 G CA 0.534 45.636 45.100 0.002 0.000 0.749 191 G HN 0.677 nan 8.290 nan 0.000 0.512 192 G N -0.993 107.809 108.800 0.003 0.000 2.333 192 G HA2 -0.227 3.733 3.960 0.000 0.000 0.296 192 G HA3 -0.227 3.733 3.960 0.000 0.000 0.296 192 G C 0.516 175.417 174.900 0.002 0.000 1.059 192 G CA 1.106 46.208 45.100 0.003 0.000 1.050 192 G HN 1.039 nan 8.290 nan 0.000 0.508 193 K N -0.347 120.054 120.400 0.002 0.000 2.413 193 K HA 0.308 4.628 4.320 0.000 0.000 0.204 193 K C 1.712 178.313 176.600 0.002 0.000 1.041 193 K CA 0.118 56.406 56.287 0.001 0.000 1.082 193 K CB 0.922 33.422 32.500 0.001 0.000 0.871 193 K HN 0.460 nan 8.250 nan 0.000 0.535 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925