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 1p19_1_C DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE KGSFMFTADL CRALCDFNVP VRMEFICVSS YGEXXXXSGQ VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.158 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 2 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 3 R N 0.756 121.124 120.500 -0.220 0.000 2.582 3 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 3 R C -0.691 175.343 176.300 -0.444 0.000 1.078 3 R CA -0.335 55.609 56.100 -0.260 0.000 1.127 3 R CB 0.696 30.878 30.300 -0.197 0.000 1.038 3 R HN 0.381 nan 8.270 nan 0.000 0.500 4 E N 2.485 122.506 120.200 -0.299 0.000 2.259 4 E HA 0.129 4.479 4.350 -0.000 0.000 0.281 4 E C -1.238 175.200 176.600 -0.270 0.000 1.037 4 E CA -0.173 56.060 56.400 -0.278 0.000 0.854 4 E CB 0.527 30.134 29.700 -0.155 0.000 1.051 4 E HN 0.493 nan 8.360 nan 0.000 0.409 5 Y N 2.178 122.389 120.300 -0.148 0.000 2.402 5 Y HA 0.090 4.640 4.550 0.000 0.000 0.332 5 Y C 1.392 177.001 175.900 -0.485 0.000 0.960 5 Y CA -0.762 57.139 58.100 -0.331 0.000 1.228 5 Y CB 1.158 39.642 38.460 0.040 0.000 1.120 5 Y HN 0.699 nan 8.280 nan 0.000 0.491 6 E N 3.753 123.585 120.200 -0.614 0.000 2.150 6 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 6 E C 0.876 177.317 176.600 -0.265 0.000 0.985 6 E CA 1.530 57.706 56.400 -0.374 0.000 0.814 6 E CB -0.085 29.430 29.700 -0.309 0.000 0.752 6 E HN 0.730 nan 8.360 nan 0.000 0.466 7 F N 1.769 121.723 119.950 0.007 0.000 2.259 7 F HA 0.320 4.847 4.527 -0.000 0.000 0.298 7 F C 1.526 177.316 175.800 -0.017 0.000 1.088 7 F CA -0.163 57.823 58.000 -0.023 0.000 1.358 7 F CB -1.376 37.528 39.000 -0.160 0.000 1.040 7 F HN -0.023 nan 8.300 nan 0.000 0.505 8 A N 1.354 124.396 122.820 0.370 0.000 2.406 8 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 8 A C 1.209 178.885 177.584 0.153 0.000 1.082 8 A CA 0.232 52.423 52.037 0.257 0.000 0.786 8 A CB 0.075 19.290 19.000 0.359 0.000 1.029 8 A HN 0.601 nan 8.150 nan 0.000 0.495 9 E N -0.211 120.062 120.200 0.123 0.000 2.434 9 E HA 0.277 4.627 4.350 -0.000 0.000 0.207 9 E C 0.137 176.775 176.600 0.062 0.000 0.929 9 E CA -0.044 56.404 56.400 0.080 0.000 1.001 9 E CB 0.464 30.207 29.700 0.073 0.000 1.016 9 E HN 0.407 nan 8.360 nan 0.000 0.502 10 K N 1.665 122.111 120.400 0.077 0.000 2.594 10 K HA 0.109 4.429 4.320 -0.000 0.000 0.274 10 K C -1.367 175.266 176.600 0.056 0.000 1.025 10 K CA -0.501 55.816 56.287 0.049 0.000 1.010 10 K CB 1.050 33.558 32.500 0.013 0.000 1.377 10 K HN 0.110 nan 8.250 nan 0.000 0.429 11 I N 4.808 125.418 120.570 0.067 0.000 2.634 11 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 11 I C 1.750 177.835 176.117 -0.054 0.000 1.124 11 I CA -0.313 61.028 61.300 0.067 0.000 1.417 11 I CB -0.020 38.050 38.000 0.116 0.000 1.396 11 I HN 0.663 nan 8.210 nan 0.000 0.571 12 L N 3.754 124.920 121.223 -0.095 0.000 2.121 12 L HA 0.144 4.484 4.340 -0.000 0.000 0.200 12 L C 0.075 176.493 176.870 -0.753 0.000 1.077 12 L CA 1.438 56.056 54.840 -0.369 0.000 0.766 12 L CB -0.013 41.936 42.059 -0.182 0.000 0.931 12 L HN 0.432 nan 8.230 nan 0.000 0.452 13 F N -2.110 117.826 119.950 -0.023 0.000 2.613 13 F HA 0.422 4.949 4.527 -0.000 0.000 0.310 13 F C 0.164 175.937 175.800 -0.044 0.000 1.085 13 F CA -0.739 57.233 58.000 -0.046 0.000 0.945 13 F CB 1.519 40.467 39.000 -0.087 0.000 1.298 13 F HN -0.389 nan 8.300 nan 0.000 0.455 14 T N -0.554 114.081 114.554 0.136 0.000 2.922 14 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 14 T C 1.061 175.772 174.700 0.018 0.000 1.005 14 T CA -0.283 61.863 62.100 0.076 0.000 0.982 14 T CB 1.451 70.354 68.868 0.058 0.000 1.158 14 T HN 0.842 nan 8.240 nan 0.000 0.566 15 E N 0.036 120.251 120.200 0.025 0.000 2.118 15 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 15 E C 1.403 178.000 176.600 -0.004 0.000 0.992 15 E CA 1.645 58.047 56.400 0.003 0.000 0.804 15 E CB 0.102 29.842 29.700 0.066 0.000 0.741 15 E HN 0.492 nan 8.360 nan 0.000 0.458 16 E N 0.751 120.961 120.200 0.015 0.000 2.006 16 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 16 E C 1.935 178.541 176.600 0.010 0.000 0.993 16 E CA 1.361 57.771 56.400 0.016 0.000 0.808 16 E CB -0.239 29.474 29.700 0.021 0.000 0.764 16 E HN 0.282 nan 8.360 nan 0.000 0.449 17 E N 0.055 120.269 120.200 0.024 0.000 2.118 17 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 17 E C 2.064 178.652 176.600 -0.019 0.000 0.992 17 E CA 0.973 57.395 56.400 0.037 0.000 0.804 17 E CB -0.158 29.609 29.700 0.112 0.000 0.741 17 E HN 0.221 nan 8.360 nan 0.000 0.458 18 I N 0.277 120.802 120.570 -0.075 0.000 2.127 18 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 18 I C 2.629 178.684 176.117 -0.104 0.000 1.075 18 I CA 1.261 62.442 61.300 -0.197 0.000 1.334 18 I CB -0.316 37.436 38.000 -0.413 0.000 1.040 18 I HN 0.055 nan 8.210 nan 0.000 0.405 19 R N 0.695 121.165 120.500 -0.050 0.000 2.112 19 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 19 R C 2.298 178.606 176.300 0.014 0.000 1.137 19 R CA 2.698 58.801 56.100 0.005 0.000 0.944 19 R CB -0.548 29.762 30.300 0.017 0.000 0.857 19 R HN 0.336 nan 8.270 nan 0.000 0.435 20 T N 0.179 114.737 114.554 0.007 0.000 2.595 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 20 T C 1.820 176.531 174.700 0.018 0.000 1.058 20 T CA 1.679 63.790 62.100 0.019 0.000 1.166 20 T CB -0.288 68.592 68.868 0.020 0.000 0.863 20 T HN 0.347 nan 8.240 nan 0.000 0.415 21 R N 0.079 120.571 120.500 -0.014 0.000 2.193 21 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 21 R C 2.319 178.613 176.300 -0.011 0.000 1.110 21 R CA 0.875 56.953 56.100 -0.036 0.000 0.988 21 R CB -0.450 29.777 30.300 -0.120 0.000 0.871 21 R HN 0.393 nan 8.270 nan 0.000 0.458 22 I N 0.993 121.573 120.570 0.017 0.000 2.235 22 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 22 I C 2.932 179.104 176.117 0.093 0.000 1.085 22 I CA 1.754 63.105 61.300 0.085 0.000 1.378 22 I CB -0.244 37.838 38.000 0.136 0.000 1.076 22 I HN 0.122 nan 8.210 nan 0.000 0.415 23 K N 0.731 121.188 120.400 0.096 0.000 2.103 23 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 23 K C 1.698 178.412 176.600 0.189 0.000 1.048 23 K CA 1.904 58.286 56.287 0.159 0.000 0.930 23 K CB -1.233 31.338 32.500 0.118 0.000 0.716 23 K HN 0.611 nan 8.250 nan 0.000 0.444 24 E N 0.464 120.726 120.200 0.102 0.000 2.204 24 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 24 E C 1.989 178.595 176.600 0.010 0.000 0.990 24 E CA 1.299 57.736 56.400 0.061 0.000 0.821 24 E CB -0.280 29.443 29.700 0.038 0.000 0.750 24 E HN 0.379 nan 8.360 nan 0.000 0.477 25 V N 1.500 121.429 119.914 0.024 0.000 2.535 25 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 25 V C 2.429 178.457 176.094 -0.110 0.000 1.045 25 V CA 1.370 63.661 62.300 -0.016 0.000 1.058 25 V CB -0.463 31.379 31.823 0.032 0.000 0.689 25 V HN 0.277 nan 8.190 nan 0.000 0.461 26 A N -0.249 122.561 122.820 -0.016 0.000 2.019 26 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 26 A C 2.340 179.695 177.584 -0.381 0.000 1.164 26 A CA 1.957 53.998 52.037 0.007 0.000 0.644 26 A CB -0.402 18.792 19.000 0.323 0.000 0.805 26 A HN 0.465 nan 8.150 nan 0.000 0.449 27 K N -0.624 119.405 120.400 -0.619 0.000 2.031 27 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 27 K C 2.369 178.592 176.600 -0.629 0.000 1.049 27 K CA 1.188 56.709 56.287 -1.277 0.000 0.939 27 K CB -0.185 31.945 32.500 -0.616 0.000 0.717 27 K HN 0.425 nan 8.250 nan 0.000 0.438 28 R N 0.528 120.849 120.500 -0.298 0.000 2.073 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 28 R C 2.397 178.655 176.300 -0.071 0.000 1.134 28 R CA 1.437 57.470 56.100 -0.112 0.000 0.952 28 R CB -0.290 30.043 30.300 0.056 0.000 0.850 28 R HN 0.181 nan 8.270 nan 0.000 0.433 29 I N 0.609 121.071 120.570 -0.180 0.000 2.248 29 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 29 I C 2.476 178.598 176.117 0.009 0.000 1.107 29 I CA 1.358 62.587 61.300 -0.119 0.000 1.373 29 I CB -0.329 37.440 38.000 -0.385 0.000 1.055 29 I HN 0.291 nan 8.210 nan 0.000 0.418 30 A N 1.173 123.883 122.820 -0.184 0.000 1.834 30 A HA -0.260 4.059 4.320 -0.000 0.000 0.216 30 A C 0.995 178.535 177.584 -0.073 0.000 1.203 30 A CA 2.080 54.021 52.037 -0.160 0.000 0.621 30 A CB -1.209 17.516 19.000 -0.459 0.000 0.841 30 A HN 0.590 nan 8.150 nan 0.000 0.446 31 D N -1.377 118.944 120.400 -0.132 0.000 2.619 31 D HA 0.441 5.080 4.640 -0.000 0.000 0.224 31 D C -0.546 175.718 176.300 -0.060 0.000 1.133 31 D CA 0.029 53.983 54.000 -0.076 0.000 1.017 31 D CB 0.735 41.484 40.800 -0.085 0.000 1.077 31 D HN 0.273 nan 8.370 nan 0.000 0.503 32 D N -0.425 119.946 120.400 -0.049 0.000 1.948 32 D HA -0.041 4.599 4.640 -0.000 0.000 0.376 32 D C 0.420 176.564 176.300 -0.260 0.000 1.209 32 D CA 0.000 53.918 54.000 -0.137 0.000 1.207 32 D CB -0.275 40.472 40.800 -0.087 0.000 1.980 32 D HN 0.254 nan 8.370 nan 0.000 0.471 33 Y N 1.193 121.447 120.300 -0.078 0.000 2.468 33 Y HA 0.209 4.759 4.550 -0.000 0.000 0.268 33 Y C 1.851 177.683 175.900 -0.113 0.000 1.177 33 Y CA 0.163 58.187 58.100 -0.127 0.000 1.265 33 Y CB 0.397 38.767 38.460 -0.150 0.000 1.103 33 Y HN -0.134 nan 8.280 nan 0.000 0.522 34 K N 1.191 121.609 120.400 0.029 0.000 2.044 34 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 34 K C 2.124 178.722 176.600 -0.002 0.000 1.049 34 K CA 1.903 58.198 56.287 0.014 0.000 0.927 34 K CB -0.901 31.599 32.500 -0.001 0.000 0.713 34 K HN 0.309 nan 8.250 nan 0.000 0.443 35 G N -0.340 108.445 108.800 -0.026 0.000 2.848 35 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.208 35 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.208 35 G C 1.159 176.045 174.900 -0.024 0.000 1.152 35 G CA 0.046 45.132 45.100 -0.023 0.000 0.789 35 G HN 0.132 nan 8.290 nan 0.000 0.531 36 K N 0.363 120.736 120.400 -0.045 0.000 2.228 36 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 36 K C 1.640 178.247 176.600 0.012 0.000 1.051 36 K CA 0.431 56.665 56.287 -0.089 0.000 0.960 36 K CB -0.301 32.023 32.500 -0.294 0.000 0.743 36 K HN 0.355 nan 8.250 nan 0.000 0.458 37 G N 1.583 110.399 108.800 0.027 0.000 2.248 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 37 G C -0.225 174.724 174.900 0.081 0.000 1.085 37 G CA -0.124 45.010 45.100 0.057 0.000 0.845 37 G HN 0.181 nan 8.290 nan 0.000 0.494 38 L N 0.473 121.733 121.223 0.063 0.000 2.559 38 L HA 0.309 4.649 4.340 -0.000 0.000 0.274 38 L C 1.226 178.124 176.870 0.047 0.000 1.205 38 L CA 0.482 55.361 54.840 0.066 0.000 0.907 38 L CB 0.178 42.247 42.059 0.016 0.000 1.153 38 L HN 0.542 nan 8.230 nan 0.000 0.490 39 R N 3.014 123.545 120.500 0.052 0.000 2.584 39 R HA 0.551 4.891 4.340 -0.000 0.000 0.276 39 R C -3.010 173.298 176.300 0.012 0.000 1.046 39 R CA -2.197 53.927 56.100 0.040 0.000 0.906 39 R CB 1.286 31.628 30.300 0.071 0.000 1.215 39 R HN 0.189 nan 8.270 nan 0.000 0.449 40 P HA 0.112 nan 4.420 nan 0.000 0.272 40 P C -0.516 176.715 177.300 -0.114 0.000 1.230 40 P CA 0.081 63.036 63.100 -0.241 0.000 0.788 40 P CB 0.134 31.537 31.700 -0.494 0.000 0.949 41 Y N -1.662 118.617 120.300 -0.035 0.000 2.738 41 Y HA -0.376 4.174 4.550 -0.000 0.000 0.479 41 Y C 1.727 177.623 175.900 -0.006 0.000 1.177 41 Y CA 1.688 59.769 58.100 -0.031 0.000 2.776 41 Y CB -2.203 36.252 38.460 -0.008 0.000 1.037 41 Y HN 0.227 nan 8.280 nan 0.000 0.572 42 V N -1.980 118.056 119.914 0.203 0.000 2.825 42 V HA 0.294 4.414 4.120 -0.000 0.000 0.246 42 V C 0.799 176.972 176.094 0.132 0.000 1.068 42 V CA 2.114 64.501 62.300 0.145 0.000 1.088 42 V CB 0.631 32.520 31.823 0.110 0.000 0.733 42 V HN 0.576 nan 8.190 nan 0.000 0.468 43 N N 1.148 119.916 118.700 0.114 0.000 2.651 43 N HA 0.366 5.106 4.740 -0.000 0.000 0.277 43 N C -2.940 172.643 175.510 0.123 0.000 1.787 43 N CA -1.558 51.569 53.050 0.127 0.000 0.818 43 N CB 1.154 39.690 38.487 0.081 0.000 1.316 43 N HN 0.356 nan 8.380 nan 0.000 0.503 44 P HA 0.090 nan 4.420 nan 0.000 0.273 44 P C -0.230 177.071 177.300 0.003 0.000 1.250 44 P CA -0.563 62.525 63.100 -0.020 0.000 0.793 44 P CB 1.265 32.892 31.700 -0.121 0.000 1.011 45 L N 1.604 122.781 121.223 -0.076 0.000 2.302 45 L HA 0.165 4.505 4.340 -0.000 0.000 0.285 45 L C -0.481 176.285 176.870 -0.173 0.000 1.090 45 L CA -0.514 54.242 54.840 -0.140 0.000 0.866 45 L CB -0.248 41.651 42.059 -0.267 0.000 1.244 45 L HN -0.013 nan 8.230 nan 0.000 0.435 46 V N 6.593 126.415 119.914 -0.153 0.000 2.450 46 V HA 0.019 4.139 4.120 -0.000 0.000 0.281 46 V C 0.604 176.567 176.094 -0.218 0.000 1.019 46 V CA 0.015 62.196 62.300 -0.197 0.000 1.062 46 V CB 0.438 32.142 31.823 -0.198 0.000 0.979 46 V HN 0.510 nan 8.190 nan 0.000 0.477 47 L N 7.052 128.122 121.223 -0.255 0.000 2.270 47 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 47 L C -0.025 176.639 176.870 -0.344 0.000 1.059 47 L CA -0.150 54.518 54.840 -0.286 0.000 0.839 47 L CB 0.811 42.686 42.059 -0.306 0.000 1.221 47 L HN 0.544 nan 8.230 nan 0.000 0.431 48 I N 2.388 122.775 120.570 -0.305 0.000 2.269 48 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 48 I C 0.798 176.743 176.117 -0.287 0.000 1.106 48 I CA 0.165 61.266 61.300 -0.332 0.000 1.248 48 I CB 1.011 38.779 38.000 -0.386 0.000 1.444 48 I HN 0.495 nan 8.210 nan 0.000 0.497 49 S N 5.269 120.744 115.700 -0.374 0.000 2.481 49 S HA 0.227 4.697 4.470 -0.000 0.000 0.276 49 S C 0.045 174.613 174.600 -0.054 0.000 1.247 49 S CA -0.550 57.505 58.200 -0.243 0.000 1.053 49 S CB 0.485 63.439 63.200 -0.411 0.000 0.925 49 S HN 0.325 nan 8.310 nan 0.000 0.491 50 V N 7.754 127.678 119.914 0.016 0.000 2.353 50 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 50 V C 0.363 176.527 176.094 0.117 0.000 1.049 50 V CA -0.515 61.823 62.300 0.063 0.000 0.896 50 V CB 0.096 31.951 31.823 0.053 0.000 1.025 50 V HN 0.730 nan 8.190 nan 0.000 0.475 51 L N 4.898 126.205 121.223 0.140 0.000 2.483 51 L HA 0.193 4.533 4.340 -0.000 0.000 0.276 51 L C 1.406 178.341 176.870 0.108 0.000 1.213 51 L CA 0.352 55.279 54.840 0.145 0.000 0.843 51 L CB 0.337 42.461 42.059 0.108 0.000 1.107 51 L HN 0.618 nan 8.230 nan 0.000 0.487 52 K N 1.628 122.099 120.400 0.118 0.000 2.387 52 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 52 K C 1.823 178.619 176.600 0.327 0.000 1.127 52 K CA 0.649 57.041 56.287 0.175 0.000 0.950 52 K CB 0.234 32.790 32.500 0.093 0.000 1.017 52 K HN 0.885 nan 8.250 nan 0.000 0.519 53 G N 1.858 110.786 108.800 0.214 0.000 2.564 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 53 G C 1.421 176.371 174.900 0.083 0.000 1.124 53 G CA 1.279 46.468 45.100 0.148 0.000 0.764 53 G HN 0.371 nan 8.290 nan 0.000 0.550 54 S N 0.361 116.158 115.700 0.163 0.000 2.524 54 S HA 0.075 4.545 4.470 -0.000 0.000 0.216 54 S C 1.955 176.630 174.600 0.126 0.000 0.987 54 S CA 0.540 58.846 58.200 0.177 0.000 0.909 54 S CB -0.474 62.838 63.200 0.187 0.000 0.781 54 S HN 0.539 nan 8.310 nan 0.000 0.521 55 F N 1.772 121.767 119.950 0.075 0.000 2.043 55 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 55 F C 2.414 178.218 175.800 0.008 0.000 1.121 55 F CA 1.441 59.484 58.000 0.072 0.000 1.199 55 F CB -0.777 38.236 39.000 0.021 0.000 0.968 55 F HN 0.185 nan 8.300 nan 0.000 0.478 56 M N -0.319 118.747 119.600 -0.890 0.000 2.065 56 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 56 M C 2.323 178.406 176.300 -0.362 0.000 1.069 56 M CA 2.091 56.967 55.300 -0.708 0.000 1.110 56 M CB -0.492 31.408 32.600 -1.167 0.000 1.328 56 M HN 0.367 nan 8.290 nan 0.000 0.405 57 F N 1.226 120.862 119.950 -0.524 0.000 2.065 57 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 57 F C 2.149 177.919 175.800 -0.051 0.000 1.112 57 F CA 2.373 60.277 58.000 -0.160 0.000 1.212 57 F CB -1.297 37.664 39.000 -0.065 0.000 0.975 57 F HN 0.191 nan 8.300 nan 0.000 0.476 58 T N 0.969 115.352 114.554 -0.284 0.000 2.803 58 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 58 T C 2.236 176.835 174.700 -0.169 0.000 1.052 58 T CA 1.369 63.258 62.100 -0.351 0.000 1.136 58 T CB -1.040 67.722 68.868 -0.177 0.000 0.864 58 T HN 0.404 nan 8.240 nan 0.000 0.467 59 A N 2.582 125.372 122.820 -0.051 0.000 1.835 59 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 59 A C 2.178 179.751 177.584 -0.019 0.000 1.199 59 A CA 1.760 53.796 52.037 -0.002 0.000 0.615 59 A CB -0.863 18.157 19.000 0.033 0.000 0.838 59 A HN 0.349 nan 8.150 nan 0.000 0.444 60 D N -0.449 119.959 120.400 0.014 0.000 2.133 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 60 D C 1.825 178.129 176.300 0.007 0.000 0.997 60 D CA 1.555 55.587 54.000 0.055 0.000 0.840 60 D CB -0.459 40.444 40.800 0.172 0.000 0.947 60 D HN 0.363 nan 8.370 nan 0.000 0.452 61 L N 0.806 121.983 121.223 -0.075 0.000 2.156 61 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 61 L C 2.458 179.253 176.870 -0.126 0.000 1.095 61 L CA 1.392 56.154 54.840 -0.131 0.000 0.770 61 L CB -0.300 41.532 42.059 -0.380 0.000 0.914 61 L HN 0.262 nan 8.230 nan 0.000 0.439 62 C N -0.845 118.373 119.300 -0.137 0.000 2.450 62 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 62 C C 2.620 177.569 174.990 -0.069 0.000 1.335 62 C CA 0.310 59.260 59.018 -0.113 0.000 1.749 62 C CB -1.239 26.431 27.740 -0.117 0.000 1.963 62 C HN 0.519 nan 8.230 nan 0.000 0.501 63 R N 2.408 122.878 120.500 -0.049 0.000 2.073 63 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 63 R C 2.613 178.883 176.300 -0.049 0.000 1.134 63 R CA 1.689 57.764 56.100 -0.041 0.000 0.952 63 R CB -1.131 29.154 30.300 -0.025 0.000 0.850 63 R HN 0.578 nan 8.270 nan 0.000 0.433 64 A N 2.244 125.046 122.820 -0.029 0.000 1.917 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 64 A C 2.364 179.966 177.584 0.031 0.000 1.182 64 A CA 1.311 53.341 52.037 -0.011 0.000 0.633 64 A CB -0.673 18.358 19.000 0.051 0.000 0.819 64 A HN 0.199 nan 8.150 nan 0.000 0.448 65 L N -0.943 120.301 121.223 0.034 0.000 2.042 65 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 65 L C 3.165 180.050 176.870 0.026 0.000 1.076 65 L CA 1.604 56.479 54.840 0.059 0.000 0.749 65 L CB -0.954 41.080 42.059 -0.042 0.000 0.893 65 L HN 0.729 nan 8.230 nan 0.000 0.432 66 C N -0.269 119.008 119.300 -0.037 0.000 2.419 66 C HA -0.185 4.275 4.460 -0.000 0.000 0.283 66 C C 2.194 177.129 174.990 -0.093 0.000 1.373 66 C CA 1.159 60.142 59.018 -0.057 0.000 1.781 66 C CB -0.756 26.947 27.740 -0.061 0.000 1.886 66 C HN 0.480 nan 8.230 nan 0.000 0.520 67 D N 0.255 120.553 120.400 -0.170 0.000 2.183 67 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 67 D C 1.048 177.112 176.300 -0.394 0.000 0.969 67 D CA 1.133 54.937 54.000 -0.327 0.000 0.842 67 D CB -0.459 40.045 40.800 -0.493 0.000 0.957 67 D HN 0.663 nan 8.370 nan 0.000 0.484 68 F N 0.445 120.375 119.950 -0.034 0.000 2.701 68 F HA 0.142 4.669 4.527 -0.000 0.000 0.295 68 F C 0.281 176.062 175.800 -0.032 0.000 1.165 68 F CA -0.455 57.528 58.000 -0.029 0.000 1.399 68 F CB -0.788 38.194 39.000 -0.030 0.000 0.996 68 F HN -0.241 nan 8.300 nan 0.000 0.513 69 N N -0.530 118.202 118.700 0.054 0.000 2.696 69 N HA -0.189 4.550 4.740 -0.000 0.000 0.249 69 N C -0.760 174.763 175.510 0.023 0.000 1.090 69 N CA 0.472 53.534 53.050 0.020 0.000 0.716 69 N CB -1.351 37.148 38.487 0.020 0.000 1.020 69 N HN 0.058 nan 8.380 nan 0.000 0.548 70 V N 0.908 120.840 119.914 0.031 0.000 2.439 70 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 70 V C -1.522 174.540 176.094 -0.053 0.000 1.040 70 V CA -1.102 61.192 62.300 -0.011 0.000 1.002 70 V CB 0.757 32.565 31.823 -0.025 0.000 1.000 70 V HN 0.070 nan 8.190 nan 0.000 0.477 71 P HA 0.330 nan 4.420 nan 0.000 0.286 71 P C -0.564 176.665 177.300 -0.118 0.000 1.321 71 P CA 0.021 63.065 63.100 -0.093 0.000 0.790 71 P CB 1.348 33.001 31.700 -0.079 0.000 0.897 72 V N 1.691 121.522 119.914 -0.139 0.000 3.103 72 V HA 0.705 4.825 4.120 -0.000 0.000 0.318 72 V C -0.201 175.788 176.094 -0.174 0.000 1.114 72 V CA -1.403 60.801 62.300 -0.161 0.000 1.020 72 V CB 2.437 34.156 31.823 -0.174 0.000 1.085 72 V HN 0.470 nan 8.190 nan 0.000 0.446 73 R N 2.694 123.079 120.500 -0.192 0.000 2.412 73 R HA 0.507 4.847 4.340 -0.000 0.000 0.304 73 R C -0.793 175.382 176.300 -0.209 0.000 1.066 73 R CA -0.715 55.263 56.100 -0.203 0.000 0.923 73 R CB 1.175 31.322 30.300 -0.254 0.000 1.156 73 R HN 0.825 nan 8.270 nan 0.000 0.513 74 M N 3.278 122.769 119.600 -0.181 0.000 2.246 74 M HA 0.158 4.638 4.480 -0.000 0.000 0.350 74 M C -0.306 175.832 176.300 -0.271 0.000 1.406 74 M CA 0.802 55.937 55.300 -0.275 0.000 1.089 74 M CB 0.594 33.108 32.600 -0.144 0.000 1.782 74 M HN 0.497 nan 8.290 nan 0.000 0.457 75 E N 3.363 123.289 120.200 -0.455 0.000 2.248 75 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 75 E C -1.443 174.841 176.600 -0.527 0.000 0.877 75 E CA -0.399 55.825 56.400 -0.293 0.000 0.759 75 E CB 2.080 31.670 29.700 -0.183 0.000 1.182 75 E HN 0.376 nan 8.360 nan 0.000 0.418 76 F N 2.359 122.289 119.950 -0.033 0.000 2.482 76 F HA 0.505 5.032 4.527 -0.000 0.000 0.331 76 F C 0.570 176.366 175.800 -0.007 0.000 1.115 76 F CA -1.057 56.930 58.000 -0.022 0.000 0.955 76 F CB 1.207 40.198 39.000 -0.014 0.000 1.136 76 F HN 0.291 nan 8.300 nan 0.000 0.452 77 I N 0.100 120.755 120.570 0.141 0.000 2.646 77 I HA 0.769 4.939 4.170 -0.000 0.000 0.299 77 I C -1.346 174.836 176.117 0.107 0.000 1.036 77 I CA -0.660 60.708 61.300 0.113 0.000 1.074 77 I CB 1.936 39.999 38.000 0.105 0.000 1.258 77 I HN 0.618 nan 8.210 nan 0.000 0.430 78 C N 6.114 125.464 119.300 0.083 0.000 2.455 78 C HA 0.882 5.342 4.460 -0.000 0.000 0.320 78 C C -0.186 174.828 174.990 0.040 0.000 1.226 78 C CA -0.114 58.937 59.018 0.055 0.000 1.569 78 C CB 0.847 28.605 27.740 0.030 0.000 2.200 78 C HN 0.764 nan 8.230 nan 0.000 0.491 79 V N 3.025 122.956 119.914 0.028 0.000 2.925 79 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 79 V C -0.502 175.572 176.094 -0.033 0.000 1.104 79 V CA -0.247 62.055 62.300 0.004 0.000 0.954 79 V CB 1.686 33.541 31.823 0.053 0.000 1.022 79 V HN 0.817 nan 8.190 nan 0.000 0.427 80 S N 1.335 116.976 115.700 -0.099 0.000 2.526 80 S HA 0.607 5.077 4.470 -0.000 0.000 0.293 80 S C -0.186 174.329 174.600 -0.143 0.000 1.092 80 S CA -0.299 57.835 58.200 -0.111 0.000 0.980 80 S CB 1.882 65.004 63.200 -0.130 0.000 1.048 80 S HN 1.358 nan 8.310 nan 0.000 0.483 81 S N 3.149 118.810 115.700 -0.065 0.000 2.515 81 S HA 0.134 4.604 4.470 -0.000 0.000 0.285 81 S C 0.790 175.385 174.600 -0.008 0.000 1.265 81 S CA -0.017 58.168 58.200 -0.024 0.000 1.079 81 S CB -0.185 63.023 63.200 0.013 0.000 0.877 81 S HN 0.763 nan 8.310 nan 0.000 0.493 82 Y N 4.167 124.457 120.300 -0.015 0.000 2.089 82 Y HA 0.101 4.651 4.550 -0.000 0.000 0.282 82 Y C 1.552 177.443 175.900 -0.015 0.000 1.139 82 Y CA 0.923 59.011 58.100 -0.021 0.000 1.123 82 Y CB 0.117 38.550 38.460 -0.044 0.000 0.980 82 Y HN 0.766 nan 8.280 nan 0.000 0.493 83 G N -0.892 108.022 108.800 0.190 0.000 2.720 83 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 83 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 83 G C -1.487 173.449 174.900 0.061 0.000 1.437 83 G CA -0.851 44.306 45.100 0.095 0.000 0.886 83 G HN -0.036 nan 8.290 nan 0.000 0.509 90 G N 2.282 111.081 108.800 -0.001 0.000 2.203 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 90 G C -0.096 174.758 174.900 -0.076 0.000 1.012 90 G CA 1.046 46.147 45.100 0.002 0.000 0.749 90 G HN 0.647 nan 8.290 nan 0.000 0.512 91 Q N -1.104 118.583 119.800 -0.187 0.000 2.523 91 Q HA 0.391 4.731 4.340 -0.000 0.000 0.283 91 Q C 0.707 176.601 176.000 -0.176 0.000 1.140 91 Q CA 1.136 56.668 55.803 -0.451 0.000 0.981 91 Q CB 0.821 29.407 28.738 -0.254 0.000 1.310 91 Q HN 1.011 nan 8.270 nan 0.000 0.483 92 V N -1.867 117.906 119.914 -0.235 0.000 3.178 92 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 92 V C -1.055 174.838 176.094 -0.335 0.000 1.262 92 V CA -1.264 60.948 62.300 -0.147 0.000 1.030 92 V CB 1.920 33.739 31.823 -0.006 0.000 1.074 92 V HN 0.738 nan 8.190 nan 0.000 0.438 93 R N 2.340 122.411 120.500 -0.715 0.000 2.202 93 R HA 0.457 4.797 4.340 -0.000 0.000 0.334 93 R C -0.415 175.764 176.300 -0.201 0.000 1.036 93 R CA -0.774 54.946 56.100 -0.634 0.000 0.878 93 R CB 0.981 30.779 30.300 -0.837 0.000 1.067 93 R HN 0.814 nan 8.270 nan 0.000 0.457 94 M N 6.265 125.829 119.600 -0.061 0.000 2.356 94 M HA -0.019 4.461 4.480 -0.000 0.000 0.348 94 M C 0.432 176.727 176.300 -0.009 0.000 1.595 94 M CA 0.647 55.953 55.300 0.010 0.000 1.095 94 M CB 0.433 33.062 32.600 0.048 0.000 1.963 94 M HN 0.686 nan 8.290 nan 0.000 0.459 95 L N 4.268 125.490 121.223 -0.002 0.000 2.731 95 L HA 0.286 4.626 4.340 -0.000 0.000 0.240 95 L C -0.222 176.656 176.870 0.013 0.000 1.120 95 L CA 0.026 54.864 54.840 -0.004 0.000 0.913 95 L CB 0.388 42.436 42.059 -0.018 0.000 1.213 95 L HN 0.486 nan 8.230 nan 0.000 0.515 96 L N -0.101 121.142 121.223 0.033 0.000 2.639 96 L HA 0.474 4.814 4.340 -0.000 0.000 0.264 96 L C -1.538 175.378 176.870 0.075 0.000 0.948 96 L CA -0.174 54.695 54.840 0.048 0.000 0.912 96 L CB 1.728 43.816 42.059 0.048 0.000 1.294 96 L HN -0.203 nan 8.230 nan 0.000 0.412 97 D N 1.171 121.617 120.400 0.075 0.000 2.326 97 D HA 0.532 5.172 4.640 -0.000 0.000 0.251 97 D C -0.102 176.254 176.300 0.094 0.000 1.023 97 D CA 0.142 54.205 54.000 0.104 0.000 0.966 97 D CB 1.809 42.663 40.800 0.090 0.000 1.156 97 D HN 0.644 nan 8.370 nan 0.000 0.494 98 T N -0.635 113.985 114.554 0.110 0.000 2.716 98 T HA -0.015 4.335 4.350 -0.000 0.000 0.335 98 T C 1.022 175.757 174.700 0.059 0.000 1.081 98 T CA 0.054 62.199 62.100 0.074 0.000 1.073 98 T CB 0.735 69.640 68.868 0.062 0.000 0.993 98 T HN 0.358 nan 8.240 nan 0.000 0.547 99 R N -0.575 119.962 120.500 0.061 0.000 2.265 99 R HA 0.253 4.593 4.340 -0.000 0.000 0.194 99 R C -0.042 176.181 176.300 -0.128 0.000 0.931 99 R CA 0.509 56.601 56.100 -0.014 0.000 1.032 99 R CB -0.018 30.285 30.300 0.004 0.000 0.980 99 R HN 0.872 nan 8.270 nan 0.000 0.497 100 H N -1.985 117.068 119.070 -0.028 0.000 2.797 100 H HA 0.406 4.962 4.556 -0.000 0.000 0.362 100 H C -0.830 174.479 175.328 -0.032 0.000 1.183 100 H CA -0.580 55.442 56.048 -0.043 0.000 1.197 100 H CB 1.723 31.425 29.762 -0.100 0.000 1.835 100 H HN -0.041 nan 8.280 nan 0.000 0.567 101 S N 0.397 116.173 115.700 0.126 0.000 2.576 101 S HA 0.118 4.588 4.470 -0.000 0.000 0.276 101 S C 0.950 175.599 174.600 0.082 0.000 1.339 101 S CA -0.495 57.769 58.200 0.106 0.000 1.039 101 S CB -0.022 63.251 63.200 0.121 0.000 0.902 101 S HN 0.601 nan 8.310 nan 0.000 0.516 102 I N 0.817 121.459 120.570 0.119 0.000 3.891 102 I HA 0.461 4.631 4.170 -0.000 0.000 0.331 102 I C 0.424 176.700 176.117 0.265 0.000 1.406 102 I CA -0.318 61.066 61.300 0.140 0.000 1.139 102 I CB -0.076 37.974 38.000 0.084 0.000 1.056 102 I HN 0.531 nan 8.210 nan 0.000 0.399 103 E N 2.229 122.588 120.200 0.266 0.000 2.217 103 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 103 E C 1.237 177.831 176.600 -0.010 0.000 1.068 103 E CA 0.636 57.114 56.400 0.130 0.000 0.882 103 E CB 0.334 30.089 29.700 0.092 0.000 1.039 103 E HN 0.603 nan 8.360 nan 0.000 0.418 104 G N 4.057 112.787 108.800 -0.116 0.000 2.195 104 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 104 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 104 G C -0.201 174.389 174.900 -0.517 0.000 0.984 104 G CA 0.249 45.165 45.100 -0.306 0.000 0.633 104 G HN 0.714 nan 8.290 nan 0.000 0.525 105 H N 0.910 119.871 119.070 -0.182 0.000 2.481 105 H HA 0.559 5.115 4.556 -0.000 0.000 0.339 105 H C 0.334 175.507 175.328 -0.258 0.000 1.131 105 H CA -0.546 55.347 56.048 -0.258 0.000 1.301 105 H CB 0.516 30.196 29.762 -0.136 0.000 1.476 105 H HN 0.366 nan 8.280 nan 0.000 0.529 106 H N 2.444 121.571 119.070 0.095 0.000 3.015 106 H HA 0.141 4.697 4.556 -0.000 0.000 0.268 106 H C -0.398 174.919 175.328 -0.018 0.000 1.113 106 H CA -0.214 55.872 56.048 0.063 0.000 1.479 106 H CB -0.209 29.607 29.762 0.090 0.000 1.493 106 H HN 0.208 nan 8.280 nan 0.000 0.486 107 V N 5.357 125.315 119.914 0.072 0.000 2.435 107 V HA 0.116 4.236 4.120 -0.000 0.000 0.290 107 V C 0.085 176.165 176.094 -0.024 0.000 1.030 107 V CA -0.774 61.509 62.300 -0.029 0.000 0.881 107 V CB 1.924 33.710 31.823 -0.063 0.000 0.983 107 V HN 0.400 nan 8.190 nan 0.000 0.445 108 L N 5.714 126.885 121.223 -0.087 0.000 2.305 108 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 108 L C -0.208 176.611 176.870 -0.086 0.000 1.013 108 L CA -0.025 54.788 54.840 -0.045 0.000 0.819 108 L CB 1.384 43.391 42.059 -0.086 0.000 1.227 108 L HN 0.478 nan 8.230 nan 0.000 0.417 109 I N 4.613 125.169 120.570 -0.024 0.000 2.395 109 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 109 I C -0.486 175.634 176.117 0.006 0.000 1.023 109 I CA -0.522 60.746 61.300 -0.053 0.000 1.350 109 I CB 1.334 39.331 38.000 -0.004 0.000 1.409 109 I HN 0.187 nan 8.210 nan 0.000 0.507 110 V N 6.615 126.508 119.914 -0.034 0.000 2.444 110 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 110 V C -0.127 176.023 176.094 0.094 0.000 1.022 110 V CA -0.592 61.727 62.300 0.032 0.000 0.850 110 V CB 1.678 33.436 31.823 -0.108 0.000 0.992 110 V HN 0.627 nan 8.190 nan 0.000 0.426 111 E N 2.388 122.694 120.200 0.176 0.000 2.288 111 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 111 E C -0.174 176.513 176.600 0.146 0.000 0.885 111 E CA -0.451 56.028 56.400 0.131 0.000 0.767 111 E CB 2.485 32.218 29.700 0.055 0.000 1.220 111 E HN 0.832 nan 8.360 nan 0.000 0.427 112 D N 2.358 122.811 120.400 0.089 0.000 2.077 112 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 112 D C 1.180 177.436 176.300 -0.074 0.000 0.989 112 D CA 1.054 55.053 54.000 -0.000 0.000 0.831 112 D CB 0.426 41.229 40.800 0.005 0.000 0.979 112 D HN 0.387 nan 8.370 nan 0.000 0.449 113 I N -1.219 119.325 120.570 -0.043 0.000 2.865 113 I HA 0.454 4.624 4.170 -0.000 0.000 0.302 113 I C -1.821 174.271 176.117 -0.040 0.000 1.140 113 I CA -1.272 59.993 61.300 -0.058 0.000 1.021 113 I CB 2.725 40.681 38.000 -0.073 0.000 1.233 113 I HN -0.108 nan 8.210 nan 0.000 0.427 114 V N 6.918 126.812 119.914 -0.033 0.000 2.409 114 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 114 V C -0.857 175.228 176.094 -0.014 0.000 1.017 114 V CA -0.039 62.246 62.300 -0.025 0.000 0.841 114 V CB 1.362 33.191 31.823 0.011 0.000 1.003 114 V HN 0.961 nan 8.190 nan 0.000 0.426 115 D N 2.929 123.315 120.400 -0.023 0.000 3.012 115 D HA 0.059 4.699 4.640 -0.000 0.000 0.230 115 D C 1.847 178.149 176.300 0.003 0.000 1.477 115 D CA 1.498 55.490 54.000 -0.013 0.000 1.329 115 D CB 0.812 41.596 40.800 -0.027 0.000 0.951 115 D HN 0.585 nan 8.370 nan 0.000 0.224 116 T N -0.874 113.680 114.554 -0.000 0.000 2.962 116 T HA 0.179 4.529 4.350 -0.000 0.000 0.270 116 T C 1.449 176.156 174.700 0.013 0.000 1.088 116 T CA 2.044 64.153 62.100 0.014 0.000 1.127 116 T CB -0.171 68.706 68.868 0.015 0.000 0.883 116 T HN 0.585 nan 8.240 nan 0.000 0.493 117 A N 0.014 122.817 122.820 -0.028 0.000 3.396 117 A HA -0.177 4.143 4.320 -0.000 0.000 0.267 117 A C 1.370 178.878 177.584 -0.127 0.000 1.139 117 A CA 1.181 53.151 52.037 -0.111 0.000 1.115 117 A CB -2.567 16.433 19.000 0.001 0.000 1.133 117 A HN 0.553 nan 8.150 nan 0.000 0.920 118 L N -1.189 120.015 121.223 -0.031 0.000 2.072 118 L HA -0.094 4.245 4.340 -0.000 0.000 0.205 118 L C 2.661 179.556 176.870 0.042 0.000 1.079 118 L CA 2.239 57.092 54.840 0.022 0.000 0.752 118 L CB -0.256 41.826 42.059 0.038 0.000 0.906 118 L HN 0.542 nan 8.230 nan 0.000 0.436 119 T N -0.414 114.151 114.554 0.019 0.000 2.951 119 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 119 T C 1.618 176.342 174.700 0.040 0.000 1.073 119 T CA 0.919 63.061 62.100 0.070 0.000 1.134 119 T CB -0.011 68.887 68.868 0.050 0.000 0.884 119 T HN 0.098 nan 8.240 nan 0.000 0.479 120 L N 1.736 122.885 121.223 -0.123 0.000 2.127 120 L HA 0.254 4.594 4.340 -0.000 0.000 0.203 120 L C 1.972 178.649 176.870 -0.322 0.000 1.080 120 L CA 1.557 56.235 54.840 -0.270 0.000 0.768 120 L CB -1.057 40.687 42.059 -0.524 0.000 0.924 120 L HN 0.082 nan 8.230 nan 0.000 0.444 121 N N -1.304 117.168 118.700 -0.379 0.000 2.069 121 N HA -0.338 4.402 4.740 -0.000 0.000 0.191 121 N C 2.039 177.569 175.510 0.033 0.000 1.031 121 N CA 2.007 54.961 53.050 -0.160 0.000 0.852 121 N CB -0.480 38.018 38.487 0.019 0.000 1.018 121 N HN 0.537 nan 8.380 nan 0.000 0.423 122 Y N 0.780 121.112 120.300 0.052 0.000 2.181 122 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 122 Y C 1.810 177.797 175.900 0.145 0.000 1.146 122 Y CA 1.360 59.545 58.100 0.142 0.000 1.164 122 Y CB -0.444 38.085 38.460 0.116 0.000 0.982 122 Y HN 0.115 nan 8.280 nan 0.000 0.515 123 L N -0.982 120.142 121.223 -0.165 0.000 2.012 123 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 123 L C 2.353 179.248 176.870 0.040 0.000 1.073 123 L CA 1.986 56.736 54.840 -0.150 0.000 0.748 123 L CB -0.973 41.131 42.059 0.075 0.000 0.891 123 L HN 0.310 nan 8.230 nan 0.000 0.431 124 Y N 0.390 120.670 120.300 -0.034 0.000 2.070 124 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 124 Y C 2.978 178.945 175.900 0.111 0.000 1.148 124 Y CA 1.953 60.079 58.100 0.043 0.000 1.125 124 Y CB -0.309 38.182 38.460 0.052 0.000 0.975 124 Y HN 0.185 nan 8.280 nan 0.000 0.492 125 H N -0.298 118.970 119.070 0.330 0.000 2.353 125 H HA -0.263 4.293 4.556 -0.000 0.000 0.298 125 H C 2.302 177.634 175.328 0.007 0.000 1.103 125 H CA 1.954 58.130 56.048 0.214 0.000 1.293 125 H CB -0.920 28.970 29.762 0.213 0.000 1.372 125 H HN 0.551 nan 8.280 nan 0.000 0.501 126 M N -0.136 119.400 119.600 -0.106 0.000 2.086 126 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 126 M C 1.718 177.828 176.300 -0.317 0.000 1.067 126 M CA 1.749 56.850 55.300 -0.332 0.000 1.116 126 M CB -0.272 31.875 32.600 -0.756 0.000 1.348 126 M HN 0.106 nan 8.290 nan 0.000 0.407 127 Y N -0.911 119.321 120.300 -0.114 0.000 2.337 127 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 127 Y C 2.105 177.985 175.900 -0.034 0.000 1.123 127 Y CA 1.486 59.530 58.100 -0.093 0.000 1.201 127 Y CB -0.417 37.958 38.460 -0.141 0.000 1.011 127 Y HN 0.270 nan 8.280 nan 0.000 0.545 128 F N 0.003 119.864 119.950 -0.149 0.000 2.120 128 F HA -0.359 4.168 4.527 0.000 0.000 0.300 128 F C 2.404 178.178 175.800 -0.044 0.000 1.095 128 F CA 1.411 59.319 58.000 -0.154 0.000 1.249 128 F CB -0.133 38.772 39.000 -0.157 0.000 0.995 128 F HN -0.065 nan 8.300 nan 0.000 0.480 129 T N 0.400 115.044 114.554 0.150 0.000 3.098 129 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 129 T C 1.457 176.184 174.700 0.045 0.000 1.145 129 T CA 0.635 62.757 62.100 0.036 0.000 1.092 129 T CB -0.289 68.574 68.868 -0.008 0.000 0.908 129 T HN 0.251 nan 8.240 nan 0.000 0.526 130 R N 0.818 121.365 120.500 0.078 0.000 2.334 130 R HA 0.224 4.564 4.340 -0.000 0.000 0.220 130 R C 0.063 176.423 176.300 0.101 0.000 0.917 130 R CA -0.162 55.985 56.100 0.078 0.000 1.073 130 R CB 0.191 30.554 30.300 0.105 0.000 1.056 130 R HN 0.273 nan 8.270 nan 0.000 0.506 131 R N 0.559 121.133 120.500 0.124 0.000 3.146 131 R HA -0.105 4.235 4.340 -0.000 0.000 0.250 131 R C -2.486 173.872 176.300 0.096 0.000 0.912 131 R CA 0.257 56.428 56.100 0.118 0.000 0.633 131 R CB -1.732 28.611 30.300 0.071 0.000 1.180 131 R HN 0.284 nan 8.270 nan 0.000 0.464 132 P HA 0.150 nan 4.420 nan 0.000 0.278 132 P C 0.575 177.890 177.300 0.025 0.000 1.258 132 P CA -0.032 63.097 63.100 0.050 0.000 0.811 132 P CB 0.773 32.491 31.700 0.030 0.000 1.063 133 A N 1.155 123.949 122.820 -0.043 0.000 2.019 133 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 133 A C 0.962 178.606 177.584 0.100 0.000 1.164 133 A CA 1.826 53.840 52.037 -0.038 0.000 0.644 133 A CB -0.767 18.059 19.000 -0.290 0.000 0.805 133 A HN 0.733 nan 8.150 nan 0.000 0.449 134 S N -1.965 113.802 115.700 0.112 0.000 2.579 134 S HA 0.463 4.933 4.470 -0.000 0.000 0.290 134 S C -1.670 172.966 174.600 0.061 0.000 1.123 134 S CA -0.621 57.650 58.200 0.119 0.000 0.894 134 S CB 0.712 64.059 63.200 0.244 0.000 1.095 134 S HN 0.845 nan 8.310 nan 0.000 0.450 135 L N 3.509 124.696 121.223 -0.059 0.000 2.342 135 L HA 0.751 5.091 4.340 -0.000 0.000 0.276 135 L C -0.778 176.165 176.870 0.122 0.000 0.997 135 L CA 0.081 54.875 54.840 -0.076 0.000 0.838 135 L CB 0.999 42.806 42.059 -0.419 0.000 1.224 135 L HN 0.874 nan 8.230 nan 0.000 0.416 136 K N 1.816 122.327 120.400 0.185 0.000 2.400 136 K HA 0.849 5.169 4.320 -0.000 0.000 0.246 136 K C -0.868 175.882 176.600 0.251 0.000 0.995 136 K CA -0.809 55.619 56.287 0.234 0.000 0.840 136 K CB 2.264 34.925 32.500 0.270 0.000 1.293 136 K HN 0.631 nan 8.250 nan 0.000 0.445 137 T N -2.113 112.587 114.554 0.243 0.000 2.861 137 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 137 T C -1.078 173.793 174.700 0.286 0.000 1.003 137 T CA -0.850 61.407 62.100 0.262 0.000 0.977 137 T CB 1.477 70.553 68.868 0.347 0.000 0.996 137 T HN 0.289 nan 8.240 nan 0.000 0.448 138 V N 3.442 123.517 119.914 0.269 0.000 2.487 138 V HA 0.762 4.882 4.120 -0.000 0.000 0.298 138 V C -0.985 175.278 176.094 0.283 0.000 1.028 138 V CA -0.544 61.944 62.300 0.312 0.000 0.860 138 V CB 1.365 33.367 31.823 0.299 0.000 0.991 138 V HN 0.986 nan 8.190 nan 0.000 0.427 139 V N 6.955 126.992 119.914 0.205 0.000 2.715 139 V HA 0.433 4.553 4.120 -0.000 0.000 0.310 139 V C 0.782 176.815 176.094 -0.101 0.000 1.054 139 V CA -0.283 62.069 62.300 0.086 0.000 0.928 139 V CB 1.466 33.315 31.823 0.043 0.000 1.007 139 V HN 0.974 nan 8.190 nan 0.000 0.437 140 L N 3.428 124.413 121.223 -0.397 0.000 2.162 140 L HA 0.373 4.713 4.340 -0.000 0.000 0.205 140 L C 0.189 176.828 176.870 -0.385 0.000 1.086 140 L CA 1.836 56.246 54.840 -0.718 0.000 0.778 140 L CB 0.053 41.430 42.059 -1.137 0.000 0.928 140 L HN 0.539 nan 8.230 nan 0.000 0.446 141 L N -0.322 120.757 121.223 -0.241 0.000 2.393 141 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 141 L C -1.624 175.200 176.870 -0.076 0.000 1.002 141 L CA -0.908 53.845 54.840 -0.146 0.000 0.818 141 L CB 1.917 43.911 42.059 -0.107 0.000 1.369 141 L HN -0.095 nan 8.230 nan 0.000 0.412 142 D N 1.290 121.666 120.400 -0.039 0.000 2.990 142 D HA 0.302 4.942 4.640 -0.000 0.000 0.227 142 D C -1.445 174.857 176.300 0.003 0.000 1.249 142 D CA -0.536 53.458 54.000 -0.009 0.000 0.891 142 D CB 2.158 42.960 40.800 0.004 0.000 1.647 142 D HN 0.435 nan 8.370 nan 0.000 0.530 143 K N 3.557 123.959 120.400 0.004 0.000 2.540 143 K HA 0.370 4.690 4.320 -0.000 0.000 0.218 143 K C 0.513 177.122 176.600 0.016 0.000 1.017 143 K CA -0.570 55.722 56.287 0.008 0.000 1.029 143 K CB 1.471 33.968 32.500 -0.004 0.000 1.348 143 K HN 0.185 nan 8.250 nan 0.000 0.508 144 R N 1.326 121.838 120.500 0.020 0.000 2.346 144 R HA -0.071 4.269 4.340 -0.000 0.000 0.208 144 R C -0.103 176.209 176.300 0.020 0.000 1.052 144 R CA 0.680 56.794 56.100 0.023 0.000 1.116 144 R CB -0.180 30.130 30.300 0.017 0.000 1.003 144 R HN 0.548 nan 8.270 nan 0.000 0.482 145 E N -0.974 119.237 120.200 0.018 0.000 2.651 145 E HA 0.168 4.518 4.350 -0.000 0.000 0.208 145 E C 0.817 177.428 176.600 0.019 0.000 0.997 145 E CA -0.151 56.260 56.400 0.018 0.000 1.020 145 E CB 1.376 31.086 29.700 0.016 0.000 1.052 145 E HN 0.253 nan 8.360 nan 0.000 0.465 146 G N 0.957 109.769 108.800 0.020 0.000 4.385 146 G HA2 0.020 3.980 3.960 -0.000 0.000 0.283 146 G HA3 0.020 3.980 3.960 -0.000 0.000 0.283 146 G C 0.005 174.920 174.900 0.025 0.000 1.020 146 G CA -0.567 44.545 45.100 0.020 0.000 0.790 146 G HN -0.114 nan 8.290 nan 0.000 0.420 147 R N 1.183 121.703 120.500 0.033 0.000 2.370 147 R HA 0.228 4.568 4.340 -0.000 0.000 0.309 147 R C 0.426 176.751 176.300 0.042 0.000 1.059 147 R CA -0.344 55.782 56.100 0.043 0.000 0.981 147 R CB 0.859 31.195 30.300 0.060 0.000 0.972 147 R HN 0.080 nan 8.270 nan 0.000 0.437 148 R N 1.078 121.603 120.500 0.041 0.000 2.335 148 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 148 R C 0.023 176.355 176.300 0.053 0.000 0.940 148 R CA 0.047 56.172 56.100 0.041 0.000 1.086 148 R CB 0.299 30.621 30.300 0.037 0.000 1.073 148 R HN 0.261 nan 8.270 nan 0.000 0.504 149 V N 1.370 121.322 119.914 0.064 0.000 3.106 149 V HA 0.183 4.303 4.120 -0.000 0.000 0.280 149 V C -2.681 173.477 176.094 0.107 0.000 1.525 149 V CA -1.672 60.680 62.300 0.087 0.000 0.999 149 V CB 3.053 34.935 31.823 0.099 0.000 1.186 149 V HN -0.016 nan 8.190 nan 0.000 0.448 150 P HA 0.408 nan 4.420 nan 0.000 0.280 150 P C -1.312 176.096 177.300 0.180 0.000 1.300 150 P CA 0.201 63.366 63.100 0.109 0.000 0.785 150 P CB 0.097 31.843 31.700 0.076 0.000 0.874 151 F N 1.629 121.564 119.950 -0.024 0.000 2.672 151 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 151 F C -1.314 174.450 175.800 -0.060 0.000 1.113 151 F CA -0.216 57.748 58.000 -0.060 0.000 0.996 151 F CB 1.921 40.882 39.000 -0.066 0.000 1.286 151 F HN 0.123 nan 8.300 nan 0.000 0.441 152 S N 2.356 117.893 115.700 -0.271 0.000 2.595 152 S HA 0.904 5.374 4.470 -0.000 0.000 0.281 152 S C -1.126 173.324 174.600 -0.250 0.000 1.117 152 S CA -0.369 57.754 58.200 -0.129 0.000 0.873 152 S CB 1.828 64.939 63.200 -0.149 0.000 1.108 152 S HN 0.891 nan 8.310 nan 0.000 0.477 153 A N 1.321 124.128 122.820 -0.023 0.000 2.295 153 A HA 0.543 4.863 4.320 -0.000 0.000 0.318 153 A C 0.098 177.615 177.584 -0.113 0.000 1.134 153 A CA -0.434 51.618 52.037 0.025 0.000 0.827 153 A CB 0.181 19.262 19.000 0.134 0.000 1.136 153 A HN 0.819 nan 8.150 nan 0.000 0.493 154 D N -0.354 119.951 120.400 -0.157 0.000 2.097 154 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 154 D C -0.437 175.558 176.300 -0.508 0.000 0.984 154 D CA 1.908 55.662 54.000 -0.410 0.000 0.826 154 D CB -0.166 40.294 40.800 -0.567 0.000 0.973 154 D HN 0.610 nan 8.370 nan 0.000 0.460 155 Y N -0.573 119.744 120.300 0.027 0.000 2.393 155 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 155 Y C -0.527 175.392 175.900 0.032 0.000 0.988 155 Y CA -1.256 56.862 58.100 0.031 0.000 1.078 155 Y CB 2.093 40.586 38.460 0.055 0.000 1.203 155 Y HN -0.370 nan 8.280 nan 0.000 0.453 156 V N 3.321 123.321 119.914 0.143 0.000 2.488 156 V HA 0.104 4.224 4.120 -0.000 0.000 0.293 156 V C 0.292 176.378 176.094 -0.013 0.000 1.027 156 V CA -0.830 61.498 62.300 0.047 0.000 0.862 156 V CB 1.235 33.062 31.823 0.006 0.000 1.008 156 V HN 0.828 nan 8.190 nan 0.000 0.428 157 V N 2.768 122.635 119.914 -0.077 0.000 2.720 157 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 157 V C 0.983 176.909 176.094 -0.280 0.000 1.082 157 V CA 1.828 64.031 62.300 -0.162 0.000 1.101 157 V CB -0.562 31.103 31.823 -0.262 0.000 0.693 157 V HN 1.115 nan 8.190 nan 0.000 0.479 158 A N -0.609 122.048 122.820 -0.271 0.000 2.596 158 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 158 A C -1.091 176.413 177.584 -0.133 0.000 1.032 158 A CA -0.738 51.105 52.037 -0.324 0.000 0.776 158 A CB 0.543 18.968 19.000 -0.959 0.000 1.253 158 A HN 0.084 nan 8.150 nan 0.000 0.402 159 N N 0.408 119.110 118.700 0.004 0.000 2.479 159 N HA 0.782 5.522 4.740 -0.000 0.000 0.285 159 N C -0.551 175.042 175.510 0.138 0.000 1.075 159 N CA -0.012 53.070 53.050 0.052 0.000 0.967 159 N CB 1.173 39.686 38.487 0.044 0.000 1.137 159 N HN 0.851 nan 8.380 nan 0.000 0.472 160 I N -1.124 119.505 120.570 0.098 0.000 2.994 160 I HA 0.657 4.827 4.170 -0.000 0.000 0.306 160 I C -2.663 173.483 176.117 0.048 0.000 1.195 160 I CA -2.164 59.199 61.300 0.105 0.000 1.001 160 I CB 1.795 39.883 38.000 0.147 0.000 1.244 160 I HN 0.294 nan 8.210 nan 0.000 0.437 161 P HA 0.096 nan 4.420 nan 0.000 0.293 161 P C -0.617 176.690 177.300 0.012 0.000 1.298 161 P CA -0.199 62.913 63.100 0.020 0.000 0.757 161 P CB 0.462 32.172 31.700 0.016 0.000 1.262 162 N N -0.680 118.027 118.700 0.011 0.000 3.324 162 N HA 0.263 5.003 4.740 -0.000 0.000 0.302 162 N C -0.398 175.122 175.510 0.016 0.000 1.360 162 N CA -0.205 52.846 53.050 0.001 0.000 1.190 162 N CB -0.587 37.904 38.487 0.006 0.000 1.462 162 N HN 0.328 nan 8.380 nan 0.000 0.532 163 A N 0.686 123.517 122.820 0.019 0.000 2.239 163 A HA 0.476 4.796 4.320 -0.000 0.000 0.303 163 A C -0.507 177.101 177.584 0.039 0.000 1.114 163 A CA -0.591 51.481 52.037 0.058 0.000 0.871 163 A CB 0.360 19.399 19.000 0.066 0.000 1.201 163 A HN 0.431 nan 8.150 nan 0.000 0.506 164 F N 1.103 121.035 119.950 -0.030 0.000 2.413 164 F HA 0.430 4.957 4.527 -0.000 0.000 0.359 164 F C 0.170 175.936 175.800 -0.056 0.000 1.122 164 F CA -0.092 57.852 58.000 -0.093 0.000 1.160 164 F CB 0.869 39.716 39.000 -0.254 0.000 1.146 164 F HN 0.341 nan 8.300 nan 0.000 0.514 165 V N 7.785 127.623 119.914 -0.126 0.000 2.350 165 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 165 V C 0.152 176.284 176.094 0.063 0.000 1.028 165 V CA -0.751 61.550 62.300 0.001 0.000 0.860 165 V CB 0.482 32.283 31.823 -0.037 0.000 0.990 165 V HN 0.656 nan 8.190 nan 0.000 0.453 166 I N 1.688 122.358 120.570 0.167 0.000 3.217 166 I HA 1.074 5.244 4.170 -0.000 0.000 0.308 166 I C 0.392 176.555 176.117 0.076 0.000 1.091 166 I CA -0.364 61.041 61.300 0.176 0.000 1.013 166 I CB 1.798 39.949 38.000 0.251 0.000 1.250 166 I HN 1.134 nan 8.210 nan 0.000 0.496 167 G N 1.194 110.036 108.800 0.070 0.000 2.746 167 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 167 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 167 G C -0.465 174.508 174.900 0.122 0.000 1.350 167 G CA 0.175 45.302 45.100 0.045 0.000 0.837 167 G HN 1.769 nan 8.290 nan 0.000 0.564 168 Y N -0.169 120.109 120.300 -0.037 0.000 3.152 168 Y HA -0.106 4.444 4.550 -0.000 0.000 0.212 168 Y C 2.066 177.874 175.900 -0.153 0.000 1.198 168 Y CA 3.299 61.354 58.100 -0.076 0.000 1.220 168 Y CB -1.025 37.405 38.460 -0.050 0.000 1.326 168 Y HN 2.780 nan 8.280 nan 0.000 0.562 169 G N -1.011 107.635 108.800 -0.257 0.000 2.345 169 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 169 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 169 G C 0.166 175.047 174.900 -0.032 0.000 1.058 169 G CA -0.197 44.697 45.100 -0.343 0.000 0.632 169 G HN 0.514 nan 8.290 nan 0.000 0.508 170 L N 2.198 123.423 121.223 0.004 0.000 2.456 170 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 170 L C 0.605 177.540 176.870 0.107 0.000 1.189 170 L CA 0.735 55.604 54.840 0.049 0.000 0.846 170 L CB 0.838 42.916 42.059 0.032 0.000 1.111 170 L HN 0.679 nan 8.230 nan 0.000 0.475 171 D N 0.337 120.820 120.400 0.137 0.000 2.531 171 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 171 D C -1.421 175.110 176.300 0.385 0.000 1.090 171 D CA -0.628 53.487 54.000 0.192 0.000 0.989 171 D CB 1.360 42.225 40.800 0.109 0.000 1.433 171 D HN 0.289 nan 8.370 nan 0.000 0.492 172 Y N 0.965 121.360 120.300 0.159 0.000 2.349 172 Y HA 0.334 4.884 4.550 -0.000 0.000 0.324 172 Y C -0.482 175.358 175.900 -0.098 0.000 1.005 172 Y CA -1.284 56.843 58.100 0.045 0.000 1.240 172 Y CB 0.421 38.750 38.460 -0.218 0.000 1.117 172 Y HN 0.687 nan 8.280 nan 0.000 0.463 173 D N 4.341 124.588 120.400 -0.255 0.000 2.945 173 D HA -0.230 4.410 4.640 -0.000 0.000 0.225 173 D C -0.336 175.810 176.300 -0.257 0.000 1.158 173 D CA 1.786 55.558 54.000 -0.380 0.000 0.805 173 D CB -0.535 39.813 40.800 -0.753 0.000 1.098 173 D HN 0.934 nan 8.370 nan 0.000 0.426 174 D N -0.771 119.546 120.400 -0.139 0.000 2.800 174 D HA -0.160 4.480 4.640 -0.000 0.000 0.232 174 D C -0.689 175.506 176.300 -0.174 0.000 1.137 174 D CA 1.553 55.487 54.000 -0.109 0.000 0.718 174 D CB -1.086 39.654 40.800 -0.101 0.000 1.084 174 D HN 0.287 nan 8.370 nan 0.000 0.432 175 T N -0.610 113.794 114.554 -0.250 0.000 2.848 175 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 175 T C 0.496 174.982 174.700 -0.356 0.000 0.995 175 T CA -0.332 61.487 62.100 -0.468 0.000 0.970 175 T CB 1.567 69.931 68.868 -0.841 0.000 0.976 175 T HN 0.215 nan 8.240 nan 0.000 0.441 176 Y N -0.118 120.117 120.300 -0.107 0.000 4.911 176 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 176 Y C 2.057 177.910 175.900 -0.079 0.000 0.869 176 Y CA -0.198 57.798 58.100 -0.174 0.000 1.736 176 Y CB -1.264 37.016 38.460 -0.300 0.000 1.151 176 Y HN 0.541 nan 8.280 nan 0.000 0.489 177 R N 1.567 122.142 120.500 0.125 0.000 2.153 177 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 177 R C 1.685 178.052 176.300 0.111 0.000 1.158 177 R CA 1.874 58.055 56.100 0.134 0.000 0.975 177 R CB -0.430 30.013 30.300 0.240 0.000 0.871 177 R HN 0.609 nan 8.270 nan 0.000 0.450 178 E N 1.868 122.148 120.200 0.133 0.000 2.438 178 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 178 E C -0.074 176.586 176.600 0.100 0.000 1.110 178 E CA 0.231 56.707 56.400 0.127 0.000 0.893 178 E CB -0.151 29.627 29.700 0.130 0.000 0.990 178 E HN 0.330 nan 8.360 nan 0.000 0.490 179 L N 1.283 122.547 121.223 0.068 0.000 2.331 179 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 179 L C 1.566 178.530 176.870 0.157 0.000 1.106 179 L CA -0.418 54.460 54.840 0.063 0.000 0.824 179 L CB 0.720 42.718 42.059 -0.102 0.000 1.142 179 L HN -0.050 nan 8.230 nan 0.000 0.443 180 R N 0.350 120.971 120.500 0.203 0.000 2.189 180 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 180 R C -0.052 176.388 176.300 0.233 0.000 1.092 180 R CA 0.645 56.889 56.100 0.239 0.000 0.989 180 R CB -0.045 30.371 30.300 0.193 0.000 0.876 180 R HN 0.674 nan 8.270 nan 0.000 0.457 181 D N -0.150 120.385 120.400 0.226 0.000 2.440 181 D HA 0.296 4.936 4.640 -0.000 0.000 0.258 181 D C -0.111 176.276 176.300 0.145 0.000 1.092 181 D CA -0.439 53.673 54.000 0.187 0.000 1.016 181 D CB 1.560 42.543 40.800 0.305 0.000 1.141 181 D HN -0.093 nan 8.370 nan 0.000 0.552 182 I N 1.370 122.016 120.570 0.126 0.000 2.330 182 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 182 I C -0.021 176.167 176.117 0.117 0.000 1.001 182 I CA -0.780 60.594 61.300 0.124 0.000 1.193 182 I CB 1.515 39.609 38.000 0.157 0.000 1.345 182 I HN 0.051 nan 8.210 nan 0.000 0.461 183 V N 6.012 125.975 119.914 0.080 0.000 3.040 183 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 183 V C -0.723 175.420 176.094 0.081 0.000 1.115 183 V CA -0.530 61.822 62.300 0.087 0.000 0.998 183 V CB 2.370 34.249 31.823 0.093 0.000 1.042 183 V HN 0.318 nan 8.190 nan 0.000 0.433 184 V N 4.756 124.724 119.914 0.091 0.000 2.432 184 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 184 V C 0.213 176.380 176.094 0.122 0.000 1.043 184 V CA -0.316 62.048 62.300 0.107 0.000 0.925 184 V CB 1.029 32.901 31.823 0.082 0.000 0.985 184 V HN 0.886 nan 8.190 nan 0.000 0.466 185 L N 6.182 127.488 121.223 0.139 0.000 2.397 185 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 185 L C 0.742 177.699 176.870 0.144 0.000 1.148 185 L CA 0.181 55.079 54.840 0.097 0.000 0.825 185 L CB 0.507 42.522 42.059 -0.074 0.000 1.117 185 L HN 0.559 nan 8.230 nan 0.000 0.456 186 R N 5.528 126.122 120.500 0.155 0.000 2.442 186 R HA 0.127 4.467 4.340 -0.000 0.000 0.291 186 R C -1.680 174.714 176.300 0.158 0.000 1.069 186 R CA -1.319 54.864 56.100 0.140 0.000 1.022 186 R CB 0.381 30.749 30.300 0.112 0.000 0.976 186 R HN 0.548 nan 8.270 nan 0.000 0.443 187 P HA -0.260 nan 4.420 nan 0.000 0.215 187 P C 0.952 178.166 177.300 -0.144 0.000 1.163 187 P CA 1.271 64.302 63.100 -0.114 0.000 0.894 187 P CB 0.217 31.860 31.700 -0.096 0.000 0.791 188 E N -0.492 119.682 120.200 -0.044 0.000 2.208 188 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 188 E C 1.636 178.252 176.600 0.026 0.000 1.014 188 E CA 1.471 57.861 56.400 -0.016 0.000 0.819 188 E CB -0.824 28.885 29.700 0.015 0.000 0.735 188 E HN -0.018 nan 8.360 nan 0.000 0.469 189 V N -0.509 119.460 119.914 0.093 0.000 2.453 189 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 189 V C 1.122 177.350 176.094 0.224 0.000 1.048 189 V CA 1.891 64.301 62.300 0.184 0.000 1.049 189 V CB -0.935 31.041 31.823 0.254 0.000 0.672 189 V HN 0.412 nan 8.190 nan 0.000 0.457 190 Y N 0.000 120.276 120.300 -0.039 0.000 2.660 190 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 190 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 190 Y CB 0.000 38.240 38.460 -0.367 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758