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 1kgq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQLQNVIES AFERRADITP ANVDTVTREA VNQVIGLLDS GALRVAEKID DATA SEQUENCE GQWVTHQWLK KAVLLSFRIN DNKVMDGAET RYYDKVPMKF ADYDEARFQK DATA SEQUENCE EGFRVVPPAT VRQGAFIARN TVLMPSYVNI GAYVDEGTMV DTWATVGSCA DATA SEQUENCE QIGKNVHLSG GVGIGGVLEP LQANPTIIED NCFIGARSEV VEGVIVEEGS DATA SEQUENCE VISMGVYLGQ STRIYDRETG EIHYGRVPAG SVVVSGNLPS KDGSYSLYCA DATA SEQUENCE VIVKKVDAKT RGKVGINELL RTID 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.146 176.300 -0.257 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 0.391 120.065 119.800 -0.210 0.000 2.137 2 Q HA 0.047 4.387 4.340 -0.000 0.000 0.198 2 Q C 1.676 177.559 176.000 -0.196 0.000 0.960 2 Q CA 1.881 57.533 55.803 -0.251 0.000 0.847 2 Q CB -0.798 27.838 28.738 -0.171 0.000 0.915 2 Q HN 0.736 nan 8.270 nan 0.000 0.448 3 Q N -0.613 119.114 119.800 -0.121 0.000 2.297 3 Q HA -0.033 4.307 4.340 -0.000 0.000 0.208 3 Q C 1.995 177.956 176.000 -0.065 0.000 0.981 3 Q CA 1.276 57.034 55.803 -0.075 0.000 0.876 3 Q CB -0.065 28.648 28.738 -0.042 0.000 0.921 3 Q HN 0.689 nan 8.270 nan 0.000 0.446 4 L N -1.150 120.020 121.223 -0.088 0.000 2.347 4 L HA -0.038 4.302 4.340 -0.000 0.000 0.196 4 L C 2.427 179.220 176.870 -0.127 0.000 1.072 4 L CA 0.366 55.196 54.840 -0.017 0.000 0.817 4 L CB -0.453 41.681 42.059 0.125 0.000 1.029 4 L HN 0.136 nan 8.230 nan 0.000 0.478 5 Q N 0.719 120.199 119.800 -0.533 0.000 2.217 5 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 5 Q C 1.870 177.668 176.000 -0.337 0.000 0.988 5 Q CA 1.791 57.075 55.803 -0.865 0.000 0.878 5 Q CB 0.080 27.968 28.738 -1.416 0.000 0.909 5 Q HN 0.457 nan 8.270 nan 0.000 0.424 6 N N -0.451 118.112 118.700 -0.227 0.000 2.062 6 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 6 N C 1.892 177.381 175.510 -0.035 0.000 1.042 6 N CA 1.618 54.597 53.050 -0.117 0.000 0.845 6 N CB -0.371 38.056 38.487 -0.101 0.000 1.024 6 N HN 0.113 nan 8.380 nan 0.000 0.424 7 V N 2.479 122.387 119.914 -0.012 0.000 2.282 7 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 7 V C 2.420 178.555 176.094 0.069 0.000 1.057 7 V CA 1.176 63.493 62.300 0.029 0.000 1.032 7 V CB -0.428 31.417 31.823 0.036 0.000 0.645 7 V HN 0.205 nan 8.190 nan 0.000 0.447 8 I N 0.477 121.106 120.570 0.099 0.000 2.099 8 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 8 I C 2.551 178.773 176.117 0.176 0.000 1.066 8 I CA 1.844 63.249 61.300 0.174 0.000 1.324 8 I CB -1.381 36.809 38.000 0.315 0.000 1.037 8 I HN 0.469 nan 8.210 nan 0.000 0.401 9 E N 0.240 120.518 120.200 0.129 0.000 2.333 9 E HA -0.123 4.226 4.350 -0.000 0.000 0.198 9 E C 2.194 178.879 176.600 0.142 0.000 1.007 9 E CA 1.112 57.590 56.400 0.130 0.000 0.845 9 E CB -0.050 29.685 29.700 0.059 0.000 0.766 9 E HN 0.413 nan 8.360 nan 0.000 0.507 10 S N 1.010 116.772 115.700 0.103 0.000 2.345 10 S HA -0.093 4.377 4.470 -0.000 0.000 0.219 10 S C 2.226 176.890 174.600 0.107 0.000 1.031 10 S CA 0.818 59.069 58.200 0.085 0.000 0.984 10 S CB -0.220 63.011 63.200 0.051 0.000 0.874 10 S HN 0.397 nan 8.310 nan 0.000 0.451 11 A N 1.326 124.216 122.820 0.117 0.000 1.908 11 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 11 A C 1.891 179.556 177.584 0.135 0.000 1.181 11 A CA 1.535 53.638 52.037 0.110 0.000 0.627 11 A CB -1.045 18.020 19.000 0.108 0.000 0.818 11 A HN 0.449 nan 8.150 nan 0.000 0.445 12 F N 1.354 121.338 119.950 0.057 0.000 2.147 12 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 12 F C 2.624 178.451 175.800 0.046 0.000 1.084 12 F CA 2.460 60.495 58.000 0.059 0.000 1.268 12 F CB -0.548 38.496 39.000 0.074 0.000 1.009 12 F HN 0.396 nan 8.300 nan 0.000 0.486 13 E N 0.307 120.568 120.200 0.101 0.000 2.153 13 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 13 E C 2.091 178.645 176.600 -0.077 0.000 0.988 13 E CA 1.517 57.922 56.400 0.009 0.000 0.811 13 E CB -0.771 28.972 29.700 0.072 0.000 0.746 13 E HN 0.537 nan 8.360 nan 0.000 0.466 14 R N -0.314 120.155 120.500 -0.052 0.000 2.388 14 R HA 0.135 4.475 4.340 -0.000 0.000 0.247 14 R C 2.315 178.565 176.300 -0.083 0.000 0.931 14 R CA 0.409 56.478 56.100 -0.052 0.000 1.082 14 R CB 0.038 30.331 30.300 -0.012 0.000 1.135 14 R HN 0.568 nan 8.270 nan 0.000 0.525 15 R N -0.362 120.034 120.500 -0.172 0.000 2.133 15 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 15 R C 1.732 177.969 176.300 -0.104 0.000 1.137 15 R CA 1.984 57.977 56.100 -0.178 0.000 0.947 15 R CB -0.808 29.256 30.300 -0.394 0.000 0.865 15 R HN 0.123 nan 8.270 nan 0.000 0.437 16 A N 1.334 124.088 122.820 -0.110 0.000 2.067 16 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 16 A C 1.026 178.588 177.584 -0.036 0.000 1.158 16 A CA 1.556 53.554 52.037 -0.065 0.000 0.661 16 A CB -0.123 18.839 19.000 -0.064 0.000 0.801 16 A HN 0.443 nan 8.150 nan 0.000 0.452 17 D N -0.561 119.819 120.400 -0.034 0.000 2.349 17 D HA 0.203 4.843 4.640 -0.000 0.000 0.214 17 D C 0.417 176.713 176.300 -0.007 0.000 1.063 17 D CA 0.102 54.092 54.000 -0.017 0.000 0.847 17 D CB 0.147 40.938 40.800 -0.015 0.000 0.933 17 D HN 0.450 nan 8.370 nan 0.000 0.513 18 I N 1.038 121.605 120.570 -0.006 0.000 2.499 18 I HA 0.292 4.462 4.170 -0.000 0.000 0.296 18 I C 0.645 176.769 176.117 0.013 0.000 0.992 18 I CA -0.317 60.987 61.300 0.007 0.000 1.297 18 I CB 1.669 39.677 38.000 0.014 0.000 1.410 18 I HN -0.161 nan 8.210 nan 0.000 0.507 19 T N 1.164 115.728 114.554 0.017 0.000 2.843 19 T HA 0.363 4.712 4.350 -0.000 0.000 0.302 19 T C -2.569 172.142 174.700 0.019 0.000 1.232 19 T CA -1.664 60.449 62.100 0.020 0.000 1.009 19 T CB 1.937 70.816 68.868 0.018 0.000 1.254 19 T HN 0.182 nan 8.240 nan 0.000 0.504 20 P HA 0.106 nan 4.420 nan 0.000 0.226 20 P C 0.984 178.292 177.300 0.014 0.000 1.146 20 P CA 1.086 64.195 63.100 0.014 0.000 0.773 20 P CB -0.089 31.619 31.700 0.013 0.000 0.772 21 A N 0.026 122.856 122.820 0.016 0.000 2.055 21 A HA 0.003 4.323 4.320 -0.000 0.000 0.205 21 A C 1.809 179.401 177.584 0.013 0.000 1.235 21 A CA 0.538 52.584 52.037 0.015 0.000 0.822 21 A CB -0.689 18.321 19.000 0.016 0.000 0.903 21 A HN 0.228 nan 8.150 nan 0.000 0.473 22 N N 0.122 118.830 118.700 0.013 0.000 2.353 22 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 22 N C 0.270 175.787 175.510 0.013 0.000 1.098 22 N CA 0.448 53.505 53.050 0.012 0.000 0.872 22 N CB -0.475 38.018 38.487 0.010 0.000 0.970 22 N HN 0.181 nan 8.380 nan 0.000 0.467 23 V N 2.437 122.359 119.914 0.014 0.000 2.585 23 V HA 0.049 4.169 4.120 -0.000 0.000 0.296 23 V C -0.389 175.715 176.094 0.015 0.000 1.035 23 V CA -0.616 61.694 62.300 0.017 0.000 1.084 23 V CB -0.299 31.535 31.823 0.019 0.000 0.953 23 V HN 0.501 nan 8.190 nan 0.000 0.483 24 D N 3.525 123.935 120.400 0.017 0.000 2.382 24 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 24 D C 1.014 177.323 176.300 0.016 0.000 1.120 24 D CA 0.059 54.068 54.000 0.015 0.000 0.890 24 D CB 1.230 42.039 40.800 0.015 0.000 1.201 24 D HN 0.467 nan 8.370 nan 0.000 0.433 25 T N 1.425 115.987 114.554 0.013 0.000 2.685 25 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 25 T C 1.741 176.449 174.700 0.015 0.000 1.034 25 T CA 1.578 63.686 62.100 0.012 0.000 1.149 25 T CB -0.206 68.668 68.868 0.010 0.000 0.860 25 T HN 0.384 nan 8.240 nan 0.000 0.449 26 V N 0.994 120.918 119.914 0.016 0.000 2.214 26 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 26 V C 2.728 178.838 176.094 0.025 0.000 1.051 26 V CA 2.486 64.797 62.300 0.018 0.000 1.003 26 V CB -1.413 30.420 31.823 0.017 0.000 0.635 26 V HN 0.485 nan 8.190 nan 0.000 0.447 27 T N -0.388 114.184 114.554 0.030 0.000 2.737 27 T HA -0.285 4.064 4.350 -0.000 0.000 0.269 27 T C 2.004 176.727 174.700 0.038 0.000 1.040 27 T CA 2.110 64.235 62.100 0.041 0.000 1.142 27 T CB -0.329 68.565 68.868 0.045 0.000 0.861 27 T HN 0.436 nan 8.240 nan 0.000 0.456 28 R N 1.043 121.559 120.500 0.027 0.000 2.070 28 R HA -0.105 4.234 4.340 -0.000 0.000 0.233 28 R C 2.348 178.659 176.300 0.019 0.000 1.137 28 R CA 1.803 57.915 56.100 0.020 0.000 0.945 28 R CB -0.178 30.130 30.300 0.013 0.000 0.845 28 R HN 0.441 nan 8.270 nan 0.000 0.430 29 E N -0.263 119.948 120.200 0.019 0.000 2.118 29 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 29 E C 1.908 178.524 176.600 0.027 0.000 0.992 29 E CA 1.272 57.683 56.400 0.018 0.000 0.804 29 E CB -0.116 29.594 29.700 0.017 0.000 0.741 29 E HN 0.532 nan 8.360 nan 0.000 0.458 30 A N 0.598 123.440 122.820 0.038 0.000 1.873 30 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 30 A C 2.465 180.089 177.584 0.068 0.000 1.186 30 A CA 1.091 53.162 52.037 0.057 0.000 0.616 30 A CB -0.572 18.469 19.000 0.068 0.000 0.823 30 A HN 0.125 nan 8.150 nan 0.000 0.442 31 V N 0.910 120.859 119.914 0.057 0.000 2.343 31 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 31 V C 2.348 178.455 176.094 0.021 0.000 1.051 31 V CA 2.120 64.450 62.300 0.049 0.000 1.036 31 V CB -1.026 30.822 31.823 0.041 0.000 0.654 31 V HN 0.533 nan 8.190 nan 0.000 0.451 32 N N -0.034 118.673 118.700 0.012 0.000 2.061 32 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 32 N C 1.928 177.442 175.510 0.007 0.000 1.030 32 N CA 1.349 54.398 53.050 -0.002 0.000 0.856 32 N CB -0.368 38.117 38.487 -0.002 0.000 1.023 32 N HN 0.419 nan 8.380 nan 0.000 0.424 33 Q N 0.386 120.200 119.800 0.024 0.000 2.050 33 Q HA -0.027 4.312 4.340 -0.000 0.000 0.202 33 Q C 2.269 178.290 176.000 0.035 0.000 0.980 33 Q CA 0.733 56.555 55.803 0.032 0.000 0.840 33 Q CB -0.725 28.041 28.738 0.047 0.000 0.898 33 Q HN 0.225 nan 8.270 nan 0.000 0.424 34 V N 1.317 121.260 119.914 0.049 0.000 2.407 34 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 34 V C 2.252 178.333 176.094 -0.023 0.000 1.055 34 V CA 1.169 63.487 62.300 0.029 0.000 1.049 34 V CB -0.494 31.354 31.823 0.042 0.000 0.662 34 V HN 0.263 nan 8.190 nan 0.000 0.455 35 I N 1.169 121.725 120.570 -0.023 0.000 2.394 35 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 35 I C 2.569 178.671 176.117 -0.025 0.000 1.136 35 I CA 1.798 63.075 61.300 -0.039 0.000 1.425 35 I CB -1.835 36.133 38.000 -0.053 0.000 1.079 35 I HN 0.387 nan 8.210 nan 0.000 0.425 36 G N 0.447 109.240 108.800 -0.011 0.000 2.471 36 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.219 36 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.219 36 G C 1.751 176.656 174.900 0.009 0.000 1.125 36 G CA 0.172 45.272 45.100 -0.000 0.000 0.775 36 G HN 0.316 nan 8.290 nan 0.000 0.548 37 L N -0.530 120.696 121.223 0.005 0.000 2.249 37 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 37 L C 2.677 179.544 176.870 -0.005 0.000 1.090 37 L CA 0.094 54.938 54.840 0.005 0.000 0.802 37 L CB -0.192 41.875 42.059 0.013 0.000 0.947 37 L HN 0.154 nan 8.230 nan 0.000 0.453 38 L N -0.110 121.106 121.223 -0.011 0.000 2.072 38 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 38 L C 2.089 178.985 176.870 0.044 0.000 1.079 38 L CA 1.258 56.098 54.840 0.001 0.000 0.752 38 L CB -0.372 41.674 42.059 -0.022 0.000 0.906 38 L HN 0.249 nan 8.230 nan 0.000 0.436 39 D N -0.619 119.803 120.400 0.036 0.000 2.182 39 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 39 D C 2.140 178.538 176.300 0.164 0.000 0.986 39 D CA 1.129 55.168 54.000 0.065 0.000 0.847 39 D CB 0.234 41.048 40.800 0.024 0.000 0.942 39 D HN 0.056 nan 8.370 nan 0.000 0.467 40 S N -1.719 114.044 115.700 0.105 0.000 2.496 40 S HA 0.214 4.684 4.470 -0.000 0.000 0.224 40 S C 1.649 176.212 174.600 -0.062 0.000 0.996 40 S CA 0.714 58.976 58.200 0.103 0.000 0.927 40 S CB 0.452 63.672 63.200 0.034 0.000 0.774 40 S HN 0.554 nan 8.310 nan 0.000 0.524 41 G N 0.778 109.403 108.800 -0.292 0.000 2.199 41 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 41 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 41 G C 1.001 175.722 174.900 -0.298 0.000 0.982 41 G CA 0.430 45.028 45.100 -0.836 0.000 0.632 41 G HN 0.660 nan 8.290 nan 0.000 0.529 42 A N -0.629 122.106 122.820 -0.141 0.000 1.972 42 A HA 0.500 4.819 4.320 -0.000 0.000 0.219 42 A C 1.229 178.798 177.584 -0.025 0.000 1.169 42 A CA 1.575 53.578 52.037 -0.056 0.000 0.635 42 A CB -0.009 18.979 19.000 -0.019 0.000 0.810 42 A HN 0.868 nan 8.150 nan 0.000 0.446 43 L N -1.041 120.168 121.223 -0.023 0.000 2.354 43 L HA 0.559 4.898 4.340 -0.000 0.000 0.264 43 L C -0.221 176.653 176.870 0.007 0.000 1.008 43 L CA -1.034 53.804 54.840 -0.002 0.000 0.819 43 L CB 2.162 44.207 42.059 -0.023 0.000 1.339 43 L HN 0.513 nan 8.230 nan 0.000 0.420 44 R N 0.969 121.479 120.500 0.018 0.000 2.626 44 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 44 R C -0.423 175.868 176.300 -0.015 0.000 1.031 44 R CA -0.817 55.288 56.100 0.008 0.000 0.898 44 R CB 1.504 31.745 30.300 -0.097 0.000 1.222 44 R HN 0.272 nan 8.270 nan 0.000 0.455 45 V N 0.820 120.704 119.914 -0.050 0.000 2.407 45 V HA -0.064 4.055 4.120 -0.000 0.000 0.248 45 V C 1.020 177.005 176.094 -0.181 0.000 1.055 45 V CA 2.187 64.428 62.300 -0.098 0.000 1.049 45 V CB -0.672 31.101 31.823 -0.083 0.000 0.662 45 V HN 0.826 nan 8.190 nan 0.000 0.455 46 A N -0.825 121.903 122.820 -0.153 0.000 2.475 46 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 46 A C -0.667 176.929 177.584 0.020 0.000 1.059 46 A CA -0.508 51.451 52.037 -0.130 0.000 0.710 46 A CB 2.075 21.070 19.000 -0.009 0.000 1.288 46 A HN 0.279 nan 8.150 nan 0.000 0.408 47 E N 0.291 120.488 120.200 -0.005 0.000 2.383 47 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 47 E C -1.306 175.065 176.600 -0.382 0.000 0.918 47 E CA -0.703 55.623 56.400 -0.125 0.000 0.764 47 E CB 2.237 31.851 29.700 -0.143 0.000 1.252 47 E HN 0.561 nan 8.360 nan 0.000 0.449 48 K N 3.332 123.212 120.400 -0.866 0.000 2.183 48 K HA 0.482 4.802 4.320 -0.000 0.000 0.274 48 K C -0.976 175.334 176.600 -0.484 0.000 1.009 48 K CA -0.368 55.295 56.287 -1.040 0.000 0.888 48 K CB 0.606 32.227 32.500 -1.466 0.000 1.078 48 K HN 0.372 nan 8.250 nan 0.000 0.459 49 I N 3.067 123.440 120.570 -0.328 0.000 2.607 49 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 49 I C -0.699 175.334 176.117 -0.140 0.000 1.129 49 I CA -0.662 60.531 61.300 -0.180 0.000 1.042 49 I CB 1.927 39.869 38.000 -0.097 0.000 1.242 49 I HN 0.754 nan 8.210 nan 0.000 0.421 50 D N 4.392 124.726 120.400 -0.110 0.000 2.751 50 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 50 D C 1.171 177.416 176.300 -0.091 0.000 1.149 50 D CA 1.974 55.926 54.000 -0.079 0.000 0.682 50 D CB -0.853 39.918 40.800 -0.049 0.000 1.068 50 D HN 1.186 nan 8.370 nan 0.000 0.429 51 G N -2.265 106.451 108.800 -0.140 0.000 2.198 51 G HA2 0.025 3.985 3.960 -0.000 0.000 0.260 51 G HA3 0.025 3.985 3.960 -0.000 0.000 0.260 51 G C 0.160 174.982 174.900 -0.129 0.000 1.025 51 G CA 1.207 46.224 45.100 -0.139 0.000 0.769 51 G HN 1.127 nan 8.290 nan 0.000 0.507 52 Q N -1.416 118.280 119.800 -0.173 0.000 2.305 52 Q HA 0.600 4.940 4.340 -0.000 0.000 0.271 52 Q C -0.493 175.407 176.000 -0.167 0.000 1.046 52 Q CA -0.745 55.003 55.803 -0.091 0.000 0.798 52 Q CB 0.923 29.647 28.738 -0.023 0.000 1.286 52 Q HN 0.766 nan 8.270 nan 0.000 0.435 53 W N 1.782 123.062 121.300 -0.034 0.000 2.266 53 W HA 0.502 5.162 4.660 -0.000 0.000 0.317 53 W C 0.481 176.960 176.519 -0.067 0.000 1.310 53 W CA 0.092 57.401 57.345 -0.060 0.000 1.207 53 W CB 1.587 31.012 29.460 -0.058 0.000 1.199 53 W HN 0.851 nan 8.180 nan 0.000 0.544 54 V N 1.054 121.031 119.914 0.106 0.000 2.656 54 V HA 0.669 4.788 4.120 -0.000 0.000 0.307 54 V C -0.272 175.773 176.094 -0.081 0.000 1.051 54 V CA -0.869 61.449 62.300 0.029 0.000 0.893 54 V CB 1.463 33.299 31.823 0.021 0.000 0.999 54 V HN 0.392 nan 8.190 nan 0.000 0.426 55 T N 3.783 118.314 114.554 -0.037 0.000 2.771 55 T HA 0.435 4.785 4.350 -0.000 0.000 0.291 55 T C -0.209 174.487 174.700 -0.007 0.000 0.954 55 T CA 0.032 62.083 62.100 -0.082 0.000 1.045 55 T CB 0.094 68.951 68.868 -0.018 0.000 0.917 55 T HN 0.872 nan 8.240 nan 0.000 0.484 56 H N 3.341 122.411 119.070 -0.000 0.000 2.982 56 H HA 0.102 4.657 4.556 -0.000 0.000 0.261 56 H C 1.345 176.631 175.328 -0.070 0.000 1.603 56 H CA -0.856 55.191 56.048 -0.001 0.000 1.398 56 H CB 0.485 30.199 29.762 -0.080 0.000 1.693 56 H HN 0.516 nan 8.280 nan 0.000 0.535 57 Q N 2.063 121.929 119.800 0.110 0.000 2.173 57 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 57 Q C 2.067 178.060 176.000 -0.012 0.000 0.989 57 Q CA 1.400 57.213 55.803 0.017 0.000 0.872 57 Q CB -0.269 28.477 28.738 0.014 0.000 0.909 57 Q HN 0.860 nan 8.270 nan 0.000 0.420 58 W N 0.522 121.787 121.300 -0.058 0.000 2.421 58 W HA -0.096 4.564 4.660 -0.000 0.000 0.270 58 W C 1.224 177.708 176.519 -0.059 0.000 1.233 58 W CA 0.437 57.728 57.345 -0.089 0.000 1.226 58 W CB -0.882 28.542 29.460 -0.061 0.000 1.121 58 W HN 0.065 nan 8.180 nan 0.000 0.579 59 L N 1.016 121.860 121.223 -0.631 0.000 2.179 59 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 59 L C 2.911 179.610 176.870 -0.287 0.000 1.096 59 L CA 1.137 55.569 54.840 -0.680 0.000 0.779 59 L CB -0.679 40.952 42.059 -0.713 0.000 0.922 59 L HN -0.156 nan 8.230 nan 0.000 0.443 60 K N 0.438 120.723 120.400 -0.193 0.000 2.057 60 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 60 K C 2.098 178.642 176.600 -0.093 0.000 1.049 60 K CA 1.287 57.509 56.287 -0.108 0.000 0.931 60 K CB 0.114 32.559 32.500 -0.092 0.000 0.714 60 K HN 0.210 nan 8.250 nan 0.000 0.440 61 K N -0.096 120.191 120.400 -0.189 0.000 2.057 61 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 61 K C 2.085 178.704 176.600 0.033 0.000 1.049 61 K CA 1.311 57.456 56.287 -0.237 0.000 0.931 61 K CB -0.109 32.090 32.500 -0.503 0.000 0.714 61 K HN 0.127 nan 8.250 nan 0.000 0.440 62 A N 1.002 123.825 122.820 0.005 0.000 1.930 62 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 62 A C 2.361 179.976 177.584 0.053 0.000 1.175 62 A CA 1.142 53.209 52.037 0.050 0.000 0.627 62 A CB -0.504 18.491 19.000 -0.008 0.000 0.815 62 A HN 0.057 nan 8.150 nan 0.000 0.443 63 V N -0.160 119.773 119.914 0.032 0.000 2.261 63 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 63 V C 2.547 178.772 176.094 0.218 0.000 1.047 63 V CA 2.032 64.379 62.300 0.078 0.000 1.015 63 V CB -0.795 31.070 31.823 0.070 0.000 0.642 63 V HN 0.562 nan 8.190 nan 0.000 0.446 64 L N -0.784 120.586 121.223 0.244 0.000 2.013 64 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 64 L C 2.321 179.403 176.870 0.352 0.000 1.073 64 L CA 1.808 56.853 54.840 0.343 0.000 0.753 64 L CB -0.447 41.818 42.059 0.343 0.000 0.890 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 L N -1.022 120.360 121.223 0.265 0.000 2.275 65 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 65 L C 2.654 179.595 176.870 0.118 0.000 1.119 65 L CA 1.071 56.031 54.840 0.198 0.000 0.790 65 L CB -0.527 41.646 42.059 0.190 0.000 0.919 65 L HN 0.393 nan 8.230 nan 0.000 0.443 66 S N -0.382 115.349 115.700 0.052 0.000 2.419 66 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 66 S C 1.668 176.161 174.600 -0.179 0.000 1.019 66 S CA 1.015 59.149 58.200 -0.110 0.000 0.982 66 S CB -0.732 62.320 63.200 -0.247 0.000 0.789 66 S HN 0.313 nan 8.310 nan 0.000 0.490 67 F N 1.801 121.765 119.950 0.023 0.000 2.604 67 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 67 F C 2.507 178.312 175.800 0.009 0.000 1.131 67 F CA 0.301 58.308 58.000 0.011 0.000 1.457 67 F CB 0.004 39.014 39.000 0.016 0.000 1.095 67 F HN 0.072 nan 8.300 nan 0.000 0.574 68 R N -0.119 120.472 120.500 0.152 0.000 2.237 68 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 68 R C 1.915 178.244 176.300 0.048 0.000 0.956 68 R CA 0.786 56.942 56.100 0.092 0.000 1.029 68 R CB -0.621 29.725 30.300 0.078 0.000 0.972 68 R HN 0.459 nan 8.270 nan 0.000 0.493 69 I N -2.050 118.537 120.570 0.028 0.000 3.462 69 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 69 I C 0.046 176.156 176.117 -0.011 0.000 1.236 69 I CA 0.095 61.401 61.300 0.009 0.000 1.418 69 I CB 0.120 38.127 38.000 0.011 0.000 1.102 69 I HN -0.229 nan 8.210 nan 0.000 0.441 70 N N 2.062 120.741 118.700 -0.036 0.000 2.456 70 N HA 0.247 4.986 4.740 -0.000 0.000 0.296 70 N C -1.130 174.354 175.510 -0.043 0.000 1.102 70 N CA -0.333 52.684 53.050 -0.055 0.000 0.924 70 N CB 1.469 39.892 38.487 -0.106 0.000 1.186 70 N HN 0.149 nan 8.380 nan 0.000 0.492 71 D N 0.025 120.398 120.400 -0.044 0.000 2.217 71 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 71 D C -0.304 175.931 176.300 -0.108 0.000 1.008 71 D CA -0.396 53.576 54.000 -0.047 0.000 0.914 71 D CB 0.916 41.706 40.800 -0.015 0.000 1.182 71 D HN 0.241 nan 8.370 nan 0.000 0.451 72 N N 1.433 120.018 118.700 -0.192 0.000 2.415 72 N HA 0.176 4.916 4.740 -0.000 0.000 0.248 72 N C -0.080 175.217 175.510 -0.354 0.000 1.271 72 N CA 0.219 53.011 53.050 -0.431 0.000 0.913 72 N CB 0.793 38.709 38.487 -0.953 0.000 1.129 72 N HN 0.421 nan 8.380 nan 0.000 0.444 73 K N -1.351 118.853 120.400 -0.327 0.000 2.532 73 K HA 0.342 4.662 4.320 -0.000 0.000 0.265 73 K C -1.438 175.231 176.600 0.114 0.000 0.948 73 K CA -0.772 55.496 56.287 -0.031 0.000 0.842 73 K CB 1.316 33.815 32.500 -0.002 0.000 1.392 73 K HN 0.119 nan 8.250 nan 0.000 0.436 74 V N 3.945 124.021 119.914 0.270 0.000 2.572 74 V HA 0.181 4.301 4.120 -0.000 0.000 0.291 74 V C -0.092 176.112 176.094 0.184 0.000 1.039 74 V CA 0.108 62.580 62.300 0.286 0.000 1.055 74 V CB 0.755 32.696 31.823 0.196 0.000 0.969 74 V HN 0.753 nan 8.190 nan 0.000 0.482 75 M N 5.197 124.928 119.600 0.218 0.000 2.294 75 M HA 0.346 4.825 4.480 -0.000 0.000 0.335 75 M C -0.239 176.196 176.300 0.226 0.000 1.079 75 M CA -0.348 55.085 55.300 0.221 0.000 0.982 75 M CB 1.412 34.173 32.600 0.270 0.000 1.651 75 M HN 0.582 nan 8.290 nan 0.000 0.437 76 D N 3.055 123.553 120.400 0.164 0.000 2.339 76 D HA 0.264 4.903 4.640 -0.000 0.000 0.241 76 D C -0.089 176.303 176.300 0.153 0.000 1.183 76 D CA 0.110 54.174 54.000 0.108 0.000 0.859 76 D CB 1.094 41.937 40.800 0.072 0.000 1.067 76 D HN 0.784 nan 8.370 nan 0.000 0.484 77 G N 2.016 110.865 108.800 0.081 0.000 2.563 77 G HA2 0.427 4.387 3.960 -0.000 0.000 0.283 77 G HA3 0.427 4.387 3.960 -0.000 0.000 0.283 77 G C 0.694 175.629 174.900 0.058 0.000 1.309 77 G CA 0.228 45.427 45.100 0.166 0.000 1.022 77 G HN 0.526 nan 8.290 nan 0.000 0.501 78 A N -0.773 122.087 122.820 0.067 0.000 1.862 78 A HA 0.126 4.445 4.320 -0.000 0.000 0.211 78 A C 1.990 179.577 177.584 0.004 0.000 1.220 78 A CA 1.601 53.662 52.037 0.039 0.000 0.616 78 A CB -0.270 18.762 19.000 0.053 0.000 0.878 78 A HN 0.608 nan 8.150 nan 0.000 0.453 79 E N -0.392 119.806 120.200 -0.002 0.000 2.474 79 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 79 E C 0.412 176.973 176.600 -0.064 0.000 1.041 79 E CA 0.991 57.379 56.400 -0.021 0.000 0.874 79 E CB -0.164 29.535 29.700 -0.002 0.000 0.914 79 E HN 0.327 nan 8.360 nan 0.000 0.498 80 T N -0.666 113.812 114.554 -0.127 0.000 2.731 80 T HA 0.542 4.892 4.350 -0.000 0.000 0.300 80 T C -1.437 173.025 174.700 -0.397 0.000 1.283 80 T CA -0.764 61.198 62.100 -0.230 0.000 1.005 80 T CB 1.643 70.367 68.868 -0.240 0.000 1.420 80 T HN -0.018 nan 8.240 nan 0.000 0.503 81 R N 0.181 120.400 120.500 -0.469 0.000 2.837 81 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 81 R C -1.537 174.436 176.300 -0.545 0.000 0.993 81 R CA -0.687 55.145 56.100 -0.447 0.000 0.931 81 R CB 1.849 32.053 30.300 -0.160 0.000 1.206 81 R HN 0.615 nan 8.270 nan 0.000 0.474 82 Y N -0.295 120.057 120.300 0.087 0.000 2.605 82 Y HA 0.446 4.996 4.550 -0.000 0.000 0.343 82 Y C -0.897 175.125 175.900 0.204 0.000 1.036 82 Y CA -1.014 57.154 58.100 0.114 0.000 1.065 82 Y CB 1.509 40.019 38.460 0.082 0.000 1.288 82 Y HN 0.439 nan 8.280 nan 0.000 0.481 83 Y N 1.774 122.184 120.300 0.183 0.000 2.344 83 Y HA 0.516 5.065 4.550 -0.000 0.000 0.328 83 Y C -1.579 174.384 175.900 0.105 0.000 1.067 83 Y CA -1.236 56.931 58.100 0.111 0.000 1.247 83 Y CB 0.995 39.499 38.460 0.073 0.000 1.113 83 Y HN 0.796 nan 8.280 nan 0.000 0.465 84 D N 2.066 122.369 120.400 -0.161 0.000 2.615 84 D HA 0.367 5.007 4.640 -0.000 0.000 0.267 84 D C -0.555 175.650 176.300 -0.159 0.000 1.236 84 D CA -0.530 53.394 54.000 -0.128 0.000 0.839 84 D CB 1.531 42.332 40.800 0.003 0.000 1.380 84 D HN 0.467 nan 8.370 nan 0.000 0.433 85 K N -0.151 120.186 120.400 -0.105 0.000 2.387 85 K HA 0.386 4.706 4.320 -0.000 0.000 0.203 85 K C -0.531 175.981 176.600 -0.146 0.000 1.030 85 K CA -0.271 55.940 56.287 -0.125 0.000 1.099 85 K CB 0.782 33.215 32.500 -0.113 0.000 0.863 85 K HN 0.037 nan 8.250 nan 0.000 0.529 86 V N 3.143 122.989 119.914 -0.114 0.000 2.378 86 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 86 V C -2.423 173.619 176.094 -0.087 0.000 1.016 86 V CA -2.163 60.055 62.300 -0.137 0.000 0.840 86 V CB 1.221 32.962 31.823 -0.137 0.000 0.994 86 V HN 0.086 nan 8.190 nan 0.000 0.431 87 P HA 0.197 nan 4.420 nan 0.000 0.271 87 P C -0.298 176.953 177.300 -0.081 0.000 1.233 87 P CA -0.265 62.796 63.100 -0.065 0.000 0.789 87 P CB 0.375 32.039 31.700 -0.059 0.000 0.951 88 M N 1.920 121.481 119.600 -0.065 0.000 2.146 88 M HA 0.092 4.572 4.480 -0.000 0.000 0.352 88 M C 1.576 177.780 176.300 -0.161 0.000 1.343 88 M CA 0.105 55.347 55.300 -0.098 0.000 1.115 88 M CB 0.586 33.165 32.600 -0.036 0.000 1.657 88 M HN 0.499 nan 8.290 nan 0.000 0.471 89 K N 2.935 123.136 120.400 -0.331 0.000 2.034 89 K HA -0.178 4.141 4.320 -0.000 0.000 0.214 89 K C 0.816 177.153 176.600 -0.439 0.000 1.051 89 K CA 2.041 58.034 56.287 -0.490 0.000 0.931 89 K CB 0.082 32.034 32.500 -0.912 0.000 0.715 89 K HN 0.491 nan 8.250 nan 0.000 0.446 90 F N 0.139 119.969 119.950 -0.199 0.000 2.797 90 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 90 F C 1.912 177.686 175.800 -0.044 0.000 1.130 90 F CA 0.152 57.950 58.000 -0.336 0.000 1.387 90 F CB -0.392 38.441 39.000 -0.278 0.000 1.107 90 F HN 0.069 nan 8.300 nan 0.000 0.577 91 A N 0.456 123.363 122.820 0.145 0.000 2.024 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 91 A C 1.917 179.602 177.584 0.168 0.000 1.164 91 A CA 2.132 54.257 52.037 0.147 0.000 0.643 91 A CB -1.336 17.719 19.000 0.091 0.000 0.806 91 A HN 0.442 nan 8.150 nan 0.000 0.451 92 D N -2.546 117.976 120.400 0.203 0.000 2.360 92 D HA 0.330 4.970 4.640 -0.000 0.000 0.210 92 D C 0.415 176.826 176.300 0.185 0.000 1.047 92 D CA -0.365 53.734 54.000 0.165 0.000 0.854 92 D CB -0.282 40.577 40.800 0.098 0.000 0.936 92 D HN 0.425 nan 8.370 nan 0.000 0.514 93 Y N 2.020 122.297 120.300 -0.038 0.000 2.550 93 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 93 Y C 0.726 176.596 175.900 -0.050 0.000 1.245 93 Y CA -0.774 57.215 58.100 -0.184 0.000 1.462 93 Y CB 0.863 38.927 38.460 -0.660 0.000 1.340 93 Y HN 0.358 nan 8.280 nan 0.000 0.604 94 D N -0.604 119.842 120.400 0.077 0.000 2.533 94 D HA 0.173 4.812 4.640 -0.000 0.000 0.247 94 D C 0.564 176.988 176.300 0.208 0.000 1.056 94 D CA -0.775 53.311 54.000 0.143 0.000 1.054 94 D CB 0.558 41.394 40.800 0.059 0.000 1.400 94 D HN 0.557 nan 8.370 nan 0.000 0.533 95 E N -0.396 119.918 120.200 0.189 0.000 2.130 95 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 95 E C 1.839 178.507 176.600 0.113 0.000 0.998 95 E CA 1.406 57.912 56.400 0.177 0.000 0.806 95 E CB -0.131 29.619 29.700 0.084 0.000 0.738 95 E HN 0.533 nan 8.360 nan 0.000 0.459 96 A N 1.230 124.078 122.820 0.047 0.000 1.858 96 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 96 A C 2.144 179.706 177.584 -0.037 0.000 1.190 96 A CA 1.800 53.835 52.037 -0.002 0.000 0.617 96 A CB -0.542 18.445 19.000 -0.022 0.000 0.827 96 A HN 0.185 nan 8.150 nan 0.000 0.443 97 R N -1.887 118.557 120.500 -0.093 0.000 2.096 97 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 97 R C 1.771 177.975 176.300 -0.161 0.000 1.127 97 R CA 1.621 57.587 56.100 -0.224 0.000 0.968 97 R CB -0.446 29.560 30.300 -0.489 0.000 0.861 97 R HN 0.417 nan 8.270 nan 0.000 0.440 98 F N 0.992 120.915 119.950 -0.045 0.000 2.102 98 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 98 F C 2.537 178.193 175.800 -0.240 0.000 1.105 98 F CA 1.626 59.540 58.000 -0.143 0.000 1.239 98 F CB -0.589 38.344 39.000 -0.111 0.000 0.991 98 F HN 0.131 nan 8.300 nan 0.000 0.474 99 Q N 0.126 119.957 119.800 0.053 0.000 2.061 99 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 99 Q C 2.361 178.324 176.000 -0.061 0.000 0.984 99 Q CA 1.974 57.764 55.803 -0.022 0.000 0.846 99 Q CB -0.177 28.556 28.738 -0.009 0.000 0.902 99 Q HN 0.286 nan 8.270 nan 0.000 0.421 100 K N 0.223 120.585 120.400 -0.065 0.000 2.057 100 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 100 K C 1.648 178.193 176.600 -0.091 0.000 1.049 100 K CA 1.524 57.770 56.287 -0.068 0.000 0.931 100 K CB 0.081 32.537 32.500 -0.073 0.000 0.714 100 K HN 0.239 nan 8.250 nan 0.000 0.440 101 E N -0.719 119.381 120.200 -0.167 0.000 2.208 101 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 101 E C 0.966 177.376 176.600 -0.317 0.000 0.988 101 E CA 0.826 57.085 56.400 -0.235 0.000 0.828 101 E CB -0.000 29.532 29.700 -0.280 0.000 0.763 101 E HN 0.614 nan 8.360 nan 0.000 0.478 102 G N 1.873 110.474 108.800 -0.332 0.000 2.198 102 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.257 102 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.257 102 G C -0.036 174.801 174.900 -0.105 0.000 1.042 102 G CA 0.778 45.770 45.100 -0.181 0.000 0.791 102 G HN 0.273 nan 8.290 nan 0.000 0.502 103 F N -2.125 117.840 119.950 0.025 0.000 2.654 103 F HA 0.927 5.454 4.527 -0.000 0.000 0.334 103 F C 0.059 175.817 175.800 -0.070 0.000 1.078 103 F CA -2.686 55.298 58.000 -0.026 0.000 0.986 103 F CB 1.158 40.132 39.000 -0.043 0.000 1.362 103 F HN 0.117 nan 8.300 nan 0.000 0.498 104 R N 0.499 121.118 120.500 0.197 0.000 2.494 104 R HA 0.778 5.118 4.340 -0.000 0.000 0.305 104 R C -2.144 174.149 176.300 -0.012 0.000 0.959 104 R CA -0.769 55.338 56.100 0.012 0.000 0.864 104 R CB 1.993 32.272 30.300 -0.035 0.000 1.159 104 R HN 0.714 nan 8.270 nan 0.000 0.446 105 V N 5.492 125.321 119.914 -0.141 0.000 2.325 105 V HA 0.258 4.377 4.120 -0.000 0.000 0.280 105 V C -0.425 175.571 176.094 -0.164 0.000 1.016 105 V CA -0.844 61.359 62.300 -0.161 0.000 0.818 105 V CB 1.527 33.179 31.823 -0.285 0.000 1.019 105 V HN 0.516 nan 8.190 nan 0.000 0.434 106 V N 7.610 127.454 119.914 -0.116 0.000 2.455 106 V HA 0.264 4.384 4.120 -0.000 0.000 0.273 106 V C -2.079 173.965 176.094 -0.083 0.000 1.045 106 V CA -1.828 60.407 62.300 -0.108 0.000 0.976 106 V CB 1.140 32.896 31.823 -0.111 0.000 0.993 106 V HN 0.664 nan 8.190 nan 0.000 0.475 107 P HA 0.180 nan 4.420 nan 0.000 0.268 107 P C -2.302 174.986 177.300 -0.020 0.000 1.204 107 P CA -1.110 61.977 63.100 -0.022 0.000 0.768 107 P CB 0.087 31.778 31.700 -0.015 0.000 0.842 108 P HA 0.232 nan 4.420 nan 0.000 0.253 108 P C -0.277 177.073 177.300 0.084 0.000 1.863 108 P CA -0.459 62.683 63.100 0.070 0.000 1.145 108 P CB -0.006 31.770 31.700 0.127 0.000 1.666 109 A N 0.765 123.606 122.820 0.035 0.000 2.587 109 A HA 0.296 4.616 4.320 -0.000 0.000 0.233 109 A C 0.296 177.947 177.584 0.112 0.000 1.049 109 A CA 1.013 53.082 52.037 0.054 0.000 0.754 109 A CB -0.357 18.643 19.000 0.000 0.000 0.977 109 A HN 0.303 nan 8.150 nan 0.000 0.509 110 T N 1.290 115.925 114.554 0.134 0.000 2.912 110 T HA 0.574 4.924 4.350 -0.000 0.000 0.299 110 T C -0.892 173.791 174.700 -0.028 0.000 1.052 110 T CA -0.395 61.779 62.100 0.124 0.000 0.996 110 T CB 1.585 70.577 68.868 0.207 0.000 1.070 110 T HN 0.729 nan 8.240 nan 0.000 0.465 111 V N 2.575 122.405 119.914 -0.141 0.000 2.686 111 V HA 0.522 4.641 4.120 -0.000 0.000 0.306 111 V C 0.029 175.889 176.094 -0.390 0.000 1.065 111 V CA -1.155 60.925 62.300 -0.366 0.000 0.894 111 V CB 2.100 33.642 31.823 -0.468 0.000 1.004 111 V HN 0.727 nan 8.190 nan 0.000 0.424 112 R N 1.637 121.908 120.500 -0.381 0.000 2.582 112 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 112 R C 0.150 176.287 176.300 -0.272 0.000 1.078 112 R CA -0.435 55.510 56.100 -0.259 0.000 1.127 112 R CB 0.887 31.077 30.300 -0.185 0.000 1.038 112 R HN 0.778 nan 8.270 nan 0.000 0.500 113 Q N 0.130 119.804 119.800 -0.210 0.000 2.364 113 Q HA 0.146 4.486 4.340 -0.000 0.000 0.267 113 Q C 0.444 176.362 176.000 -0.138 0.000 0.999 113 Q CA 1.153 56.849 55.803 -0.178 0.000 0.886 113 Q CB 0.722 29.383 28.738 -0.128 0.000 1.243 113 Q HN 0.861 nan 8.270 nan 0.000 0.415 114 G N 1.421 110.158 108.800 -0.104 0.000 2.144 114 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 114 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 114 G C -0.313 174.553 174.900 -0.057 0.000 0.988 114 G CA -0.112 44.947 45.100 -0.068 0.000 0.659 114 G HN 0.896 nan 8.290 nan 0.000 0.522 115 A N -0.368 122.395 122.820 -0.095 0.000 2.350 115 A HA 0.806 5.126 4.320 -0.000 0.000 0.324 115 A C -0.815 176.738 177.584 -0.052 0.000 1.118 115 A CA -0.714 51.271 52.037 -0.087 0.000 0.783 115 A CB 1.431 20.319 19.000 -0.186 0.000 1.236 115 A HN 1.307 nan 8.150 nan 0.000 0.457 116 F N 3.917 123.753 119.950 -0.191 0.000 2.404 116 F HA 0.610 5.136 4.527 -0.000 0.000 0.354 116 F C -0.740 174.844 175.800 -0.360 0.000 1.122 116 F CA -1.336 56.496 58.000 -0.279 0.000 1.080 116 F CB 0.799 39.549 39.000 -0.418 0.000 1.131 116 F HN 0.321 nan 8.300 nan 0.000 0.471 117 I N 6.473 126.387 120.570 -1.093 0.000 2.355 117 I HA 0.411 4.580 4.170 -0.000 0.000 0.288 117 I C 0.375 175.758 176.117 -1.223 0.000 0.999 117 I CA -0.737 59.924 61.300 -1.064 0.000 1.163 117 I CB 0.587 37.969 38.000 -1.029 0.000 1.316 117 I HN 0.707 nan 8.210 nan 0.000 0.454 118 A N 7.071 129.329 122.820 -0.937 0.000 2.287 118 A HA 0.448 4.768 4.320 -0.000 0.000 0.273 118 A C 0.673 178.271 177.584 0.024 0.000 1.091 118 A CA -0.490 51.303 52.037 -0.406 0.000 0.817 118 A CB 0.469 19.396 19.000 -0.121 0.000 1.069 118 A HN 0.782 nan 8.150 nan 0.000 0.492 119 R N 0.523 121.109 120.500 0.143 0.000 2.758 119 R HA -0.037 4.303 4.340 -0.000 0.000 0.263 119 R C 0.461 176.842 176.300 0.134 0.000 1.010 119 R CA 1.122 57.327 56.100 0.176 0.000 1.114 119 R CB -0.194 30.178 30.300 0.121 0.000 0.985 119 R HN 0.982 nan 8.270 nan 0.000 0.439 120 N N 0.600 119.376 118.700 0.126 0.000 2.741 120 N HA -0.193 4.546 4.740 -0.000 0.000 0.250 120 N C -1.044 174.513 175.510 0.080 0.000 1.115 120 N CA 0.941 54.043 53.050 0.087 0.000 0.724 120 N CB -0.520 38.007 38.487 0.067 0.000 1.090 120 N HN 0.785 nan 8.380 nan 0.000 0.558 121 T N -2.915 111.701 114.554 0.104 0.000 2.952 121 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 121 T C 0.100 174.825 174.700 0.042 0.000 1.024 121 T CA -0.702 61.416 62.100 0.032 0.000 1.029 121 T CB 2.748 71.581 68.868 -0.057 0.000 1.094 121 T HN -0.068 nan 8.240 nan 0.000 0.515 122 V N 2.014 121.922 119.914 -0.011 0.000 2.483 122 V HA 0.403 4.522 4.120 -0.000 0.000 0.297 122 V C -0.542 175.511 176.094 -0.069 0.000 1.027 122 V CA -0.855 61.432 62.300 -0.022 0.000 0.855 122 V CB 1.418 33.230 31.823 -0.018 0.000 0.995 122 V HN 0.791 nan 8.190 nan 0.000 0.424 123 L N 5.751 126.928 121.223 -0.077 0.000 2.277 123 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 123 L C 0.241 177.048 176.870 -0.105 0.000 1.028 123 L CA -0.296 54.484 54.840 -0.100 0.000 0.835 123 L CB 1.211 43.214 42.059 -0.093 0.000 1.215 123 L HN 0.504 nan 8.230 nan 0.000 0.425 124 M N 3.450 122.972 119.600 -0.129 0.000 1.878 124 M HA 0.288 4.767 4.480 -0.000 0.000 0.236 124 M C -2.117 174.068 176.300 -0.192 0.000 1.315 124 M CA -2.297 52.903 55.300 -0.166 0.000 0.986 124 M CB -0.599 31.884 32.600 -0.195 0.000 1.324 124 M HN 0.114 nan 8.290 nan 0.000 0.474 125 P HA 0.096 nan 4.420 nan 0.000 0.266 125 P C -0.855 176.301 177.300 -0.240 0.000 1.215 125 P CA 0.311 63.230 63.100 -0.302 0.000 0.763 125 P CB 0.379 31.724 31.700 -0.592 0.000 0.806 126 S N 2.737 118.443 115.700 0.009 0.000 2.671 126 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 126 S C -2.002 172.729 174.600 0.217 0.000 1.166 126 S CA -0.713 57.557 58.200 0.117 0.000 0.868 126 S CB 0.877 64.077 63.200 0.002 0.000 1.190 126 S HN 0.231 nan 8.310 nan 0.000 0.494 127 Y N 0.298 120.620 120.300 0.036 0.000 2.406 127 Y HA 0.704 5.253 4.550 -0.000 0.000 0.340 127 Y C -1.435 174.453 175.900 -0.019 0.000 0.975 127 Y CA -0.933 57.176 58.100 0.015 0.000 1.056 127 Y CB 1.952 40.430 38.460 0.030 0.000 1.210 127 Y HN 0.737 nan 8.280 nan 0.000 0.448 128 V N 6.217 125.770 119.914 -0.601 0.000 2.443 128 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 128 V C -0.329 175.350 176.094 -0.691 0.000 1.021 128 V CA -1.049 60.971 62.300 -0.467 0.000 0.848 128 V CB 1.346 32.985 31.823 -0.307 0.000 0.998 128 V HN 0.750 nan 8.190 nan 0.000 0.424 129 N N 2.466 120.893 118.700 -0.457 0.000 2.493 129 N HA 0.379 5.119 4.740 -0.000 0.000 0.275 129 N C -0.052 175.372 175.510 -0.144 0.000 1.186 129 N CA -0.548 52.336 53.050 -0.277 0.000 0.978 129 N CB 1.466 39.952 38.487 -0.003 0.000 1.184 129 N HN 0.771 nan 8.380 nan 0.000 0.487 130 I N 0.893 121.423 120.570 -0.066 0.000 2.906 130 I HA -0.064 4.106 4.170 -0.000 0.000 0.302 130 I C 1.319 177.428 176.117 -0.014 0.000 1.220 130 I CA 1.575 62.852 61.300 -0.039 0.000 1.441 130 I CB -0.121 37.886 38.000 0.011 0.000 1.336 130 I HN 0.860 nan 8.210 nan 0.000 0.565 131 G N 4.384 113.170 108.800 -0.023 0.000 2.179 131 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 131 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 131 G C 0.342 175.257 174.900 0.024 0.000 0.977 131 G CA 0.162 45.262 45.100 -0.000 0.000 0.641 131 G HN 1.268 nan 8.290 nan 0.000 0.533 132 A N -0.687 122.136 122.820 0.005 0.000 2.313 132 A HA 0.709 5.029 4.320 -0.000 0.000 0.261 132 A C -0.463 177.197 177.584 0.126 0.000 1.090 132 A CA -0.007 52.049 52.037 0.032 0.000 0.807 132 A CB 0.778 19.758 19.000 -0.034 0.000 1.055 132 A HN 1.371 nan 8.150 nan 0.000 0.492 133 Y N 0.721 121.035 120.300 0.024 0.000 2.346 133 Y HA 0.506 5.055 4.550 -0.000 0.000 0.332 133 Y C -1.028 174.916 175.900 0.073 0.000 0.985 133 Y CA -0.575 57.605 58.100 0.133 0.000 1.112 133 Y CB 1.870 40.416 38.460 0.144 0.000 1.170 133 Y HN 0.409 nan 8.280 nan 0.000 0.447 134 V N 6.259 126.144 119.914 -0.048 0.000 2.350 134 V HA 0.253 4.373 4.120 -0.000 0.000 0.285 134 V C -0.241 175.807 176.094 -0.076 0.000 1.014 134 V CA -0.808 61.463 62.300 -0.049 0.000 0.831 134 V CB 1.229 32.947 31.823 -0.175 0.000 1.000 134 V HN 0.728 nan 8.190 nan 0.000 0.433 135 D N 2.659 123.144 120.400 0.142 0.000 2.411 135 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 135 D C 0.420 176.774 176.300 0.089 0.000 1.201 135 D CA -0.378 53.742 54.000 0.199 0.000 0.996 135 D CB 0.961 41.961 40.800 0.334 0.000 1.101 135 D HN 0.595 nan 8.370 nan 0.000 0.504 136 E N -0.511 119.762 120.200 0.123 0.000 2.502 136 E HA 0.236 4.586 4.350 -0.000 0.000 0.261 136 E C 0.846 177.490 176.600 0.073 0.000 0.974 136 E CA 0.726 57.180 56.400 0.091 0.000 0.936 136 E CB 0.191 29.959 29.700 0.112 0.000 0.926 136 E HN 0.681 nan 8.360 nan 0.000 0.459 137 G N 3.137 111.972 108.800 0.058 0.000 2.168 137 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 137 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 137 G C 0.445 175.372 174.900 0.045 0.000 0.977 137 G CA 0.556 45.689 45.100 0.054 0.000 0.659 137 G HN 0.520 nan 8.290 nan 0.000 0.533 138 T N 0.627 115.195 114.554 0.023 0.000 2.910 138 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 138 T C 0.356 175.036 174.700 -0.034 0.000 1.015 138 T CA 0.276 62.376 62.100 -0.000 0.000 1.094 138 T CB 1.265 70.123 68.868 -0.017 0.000 0.968 138 T HN 0.381 nan 8.240 nan 0.000 0.521 139 M N 3.442 123.003 119.600 -0.065 0.000 2.311 139 M HA 0.535 5.014 4.480 -0.000 0.000 0.325 139 M C -1.630 174.520 176.300 -0.249 0.000 1.061 139 M CA -0.781 54.446 55.300 -0.122 0.000 0.957 139 M CB 1.213 33.773 32.600 -0.066 0.000 1.646 139 M HN 0.278 nan 8.290 nan 0.000 0.434 140 V N 4.478 124.269 119.914 -0.205 0.000 2.293 140 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 140 V C -0.166 175.803 176.094 -0.208 0.000 1.021 140 V CA -0.735 61.438 62.300 -0.212 0.000 0.815 140 V CB 0.984 32.717 31.823 -0.149 0.000 1.025 140 V HN 0.789 nan 8.190 nan 0.000 0.448 141 D N 2.754 122.998 120.400 -0.261 0.000 2.398 141 D HA 0.172 4.812 4.640 -0.000 0.000 0.247 141 D C 0.478 176.663 176.300 -0.192 0.000 1.227 141 D CA -0.030 53.849 54.000 -0.202 0.000 0.980 141 D CB 1.187 41.884 40.800 -0.172 0.000 1.106 141 D HN 0.515 nan 8.370 nan 0.000 0.493 142 T N 1.580 115.984 114.554 -0.250 0.000 2.849 142 T HA -0.082 4.268 4.350 -0.000 0.000 0.289 142 T C 0.304 174.813 174.700 -0.318 0.000 1.010 142 T CA 0.708 62.524 62.100 -0.475 0.000 1.161 142 T CB -0.421 68.075 68.868 -0.621 0.000 0.989 142 T HN 0.583 nan 8.240 nan 0.000 0.523 143 W N -0.840 120.459 121.300 -0.001 0.000 3.834 143 W HA -0.222 4.438 4.660 -0.000 0.000 0.320 143 W C 0.736 177.255 176.519 -0.001 0.000 1.201 143 W CA -0.341 57.006 57.345 0.003 0.000 0.701 143 W CB -2.206 27.256 29.460 0.003 0.000 2.264 143 W HN 0.925 nan 8.180 nan 0.000 1.413 144 A N 0.293 123.188 122.820 0.124 0.000 2.257 144 A HA 0.857 5.177 4.320 -0.000 0.000 0.289 144 A C 0.396 178.040 177.584 0.099 0.000 1.095 144 A CA 0.354 52.431 52.037 0.067 0.000 0.836 144 A CB 0.722 19.698 19.000 -0.040 0.000 1.111 144 A HN 0.069 nan 8.150 nan 0.000 0.497 145 T N 0.433 115.032 114.554 0.075 0.000 2.928 145 T HA 0.461 4.810 4.350 -0.000 0.000 0.296 145 T C -1.094 173.634 174.700 0.046 0.000 1.000 145 T CA -0.287 61.877 62.100 0.107 0.000 0.989 145 T CB 1.349 70.297 68.868 0.133 0.000 1.005 145 T HN 0.443 nan 8.240 nan 0.000 0.442 146 V N 3.441 123.366 119.914 0.018 0.000 2.304 146 V HA 0.538 4.658 4.120 -0.000 0.000 0.269 146 V C 1.193 177.282 176.094 -0.009 0.000 1.036 146 V CA -0.654 61.631 62.300 -0.024 0.000 0.840 146 V CB 0.878 32.659 31.823 -0.069 0.000 1.036 146 V HN 1.052 nan 8.190 nan 0.000 0.466 147 G N 3.857 112.663 108.800 0.010 0.000 2.732 147 G HA2 0.236 4.195 3.960 -0.000 0.000 0.244 147 G HA3 0.236 4.195 3.960 -0.000 0.000 0.244 147 G C 0.507 175.411 174.900 0.008 0.000 1.226 147 G CA 0.019 45.135 45.100 0.026 0.000 0.860 147 G HN 0.922 nan 8.290 nan 0.000 0.583 148 S N -1.597 114.119 115.700 0.027 0.000 2.563 148 S HA 0.097 4.566 4.470 -0.000 0.000 0.294 148 S C 1.016 175.618 174.600 0.004 0.000 1.279 148 S CA 0.109 58.324 58.200 0.025 0.000 1.069 148 S CB -0.016 63.216 63.200 0.053 0.000 0.828 148 S HN 1.454 nan 8.310 nan 0.000 0.497 149 C N 0.788 120.088 119.300 -0.001 0.000 4.473 149 C HA -0.142 4.317 4.460 -0.000 0.000 0.272 149 C C 1.329 176.302 174.990 -0.028 0.000 1.434 149 C CA 0.332 59.343 59.018 -0.012 0.000 1.761 149 C CB -2.820 24.906 27.740 -0.023 0.000 1.564 149 C HN 1.348 nan 8.230 nan 0.000 0.725 150 A N 0.420 123.223 122.820 -0.029 0.000 2.425 150 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 150 A C 0.284 177.841 177.584 -0.046 0.000 1.077 150 A CA 0.569 52.572 52.037 -0.056 0.000 0.781 150 A CB 0.254 19.224 19.000 -0.050 0.000 1.020 150 A HN 0.523 nan 8.150 nan 0.000 0.494 151 Q N 1.374 121.105 119.800 -0.117 0.000 2.341 151 Q HA 0.423 4.763 4.340 -0.000 0.000 0.268 151 Q C -1.146 174.798 176.000 -0.093 0.000 1.013 151 Q CA -0.403 55.340 55.803 -0.100 0.000 0.798 151 Q CB 1.677 30.240 28.738 -0.292 0.000 1.253 151 Q HN 0.554 nan 8.270 nan 0.000 0.457 152 I N 1.838 122.431 120.570 0.039 0.000 2.378 152 I HA 0.374 4.543 4.170 -0.000 0.000 0.291 152 I C 1.070 177.253 176.117 0.110 0.000 0.992 152 I CA -0.497 60.821 61.300 0.029 0.000 1.154 152 I CB 0.915 38.922 38.000 0.012 0.000 1.315 152 I HN 0.534 nan 8.210 nan 0.000 0.448 153 G N 6.165 115.019 108.800 0.089 0.000 2.583 153 G HA2 0.218 4.178 3.960 -0.000 0.000 0.275 153 G HA3 0.218 4.178 3.960 -0.000 0.000 0.275 153 G C 0.034 175.014 174.900 0.134 0.000 1.342 153 G CA -0.575 44.611 45.100 0.145 0.000 1.030 153 G HN 0.576 nan 8.290 nan 0.000 0.520 154 K N 0.429 120.911 120.400 0.136 0.000 2.154 154 K HA 0.158 4.478 4.320 -0.000 0.000 0.264 154 K C -0.114 176.541 176.600 0.091 0.000 1.008 154 K CA -0.419 55.938 56.287 0.115 0.000 0.937 154 K CB 0.493 33.062 32.500 0.115 0.000 1.002 154 K HN 0.445 nan 8.250 nan 0.000 0.469 155 N N -0.440 118.308 118.700 0.080 0.000 2.727 155 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 155 N C -0.977 174.587 175.510 0.091 0.000 1.048 155 N CA 0.491 53.590 53.050 0.082 0.000 0.714 155 N CB -1.422 37.114 38.487 0.081 0.000 0.959 155 N HN 0.204 nan 8.380 nan 0.000 0.544 156 V N -0.040 119.916 119.914 0.070 0.000 2.713 156 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 156 V C 0.353 176.478 176.094 0.051 0.000 1.052 156 V CA -0.617 61.721 62.300 0.064 0.000 0.967 156 V CB 1.928 33.763 31.823 0.021 0.000 1.019 156 V HN 0.393 nan 8.190 nan 0.000 0.459 157 H N 3.832 122.886 119.070 -0.025 0.000 2.685 157 H HA 0.531 5.087 4.556 -0.000 0.000 0.307 157 H C -0.955 174.190 175.328 -0.305 0.000 1.017 157 H CA -0.486 55.500 56.048 -0.103 0.000 1.237 157 H CB 0.797 30.578 29.762 0.031 0.000 1.409 157 H HN 0.507 nan 8.280 nan 0.000 0.488 158 L N 5.117 126.001 121.223 -0.565 0.000 2.268 158 L HA 0.296 4.635 4.340 -0.000 0.000 0.289 158 L C 0.324 176.875 176.870 -0.533 0.000 1.064 158 L CA -0.479 54.103 54.840 -0.429 0.000 0.824 158 L CB 0.974 42.871 42.059 -0.270 0.000 1.202 158 L HN 0.671 nan 8.230 nan 0.000 0.433 159 S N 1.623 117.089 115.700 -0.391 0.000 2.634 159 S HA 0.248 4.718 4.470 -0.000 0.000 0.254 159 S C 0.714 175.256 174.600 -0.097 0.000 1.299 159 S CA -0.448 57.658 58.200 -0.157 0.000 0.974 159 S CB 0.516 63.694 63.200 -0.037 0.000 1.001 159 S HN 0.719 nan 8.310 nan 0.000 0.584 160 G N -0.808 107.988 108.800 -0.007 0.000 2.432 160 G HA2 0.409 4.369 3.960 -0.000 0.000 0.239 160 G HA3 0.409 4.369 3.960 -0.000 0.000 0.239 160 G C 1.036 175.967 174.900 0.051 0.000 1.291 160 G CA -0.111 44.996 45.100 0.012 0.000 0.863 160 G HN 1.594 nan 8.290 nan 0.000 0.560 161 G N 0.007 108.870 108.800 0.104 0.000 2.203 161 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.263 161 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.263 161 G C 0.338 175.286 174.900 0.079 0.000 1.012 161 G CA 0.328 45.509 45.100 0.136 0.000 0.749 161 G HN 1.075 nan 8.290 nan 0.000 0.512 162 V N 0.060 119.993 119.914 0.031 0.000 2.607 162 V HA 0.721 4.841 4.120 -0.000 0.000 0.289 162 V C 1.014 177.119 176.094 0.019 0.000 1.053 162 V CA 0.412 62.712 62.300 0.000 0.000 0.996 162 V CB 1.770 33.551 31.823 -0.070 0.000 0.995 162 V HN 0.798 nan 8.190 nan 0.000 0.476 163 G N 4.850 113.666 108.800 0.026 0.000 2.544 163 G HA2 0.646 4.606 3.960 -0.000 0.000 0.313 163 G HA3 0.646 4.606 3.960 -0.000 0.000 0.313 163 G C -1.066 173.842 174.900 0.014 0.000 1.316 163 G CA -0.439 44.680 45.100 0.032 0.000 0.944 163 G HN 0.413 nan 8.290 nan 0.000 0.489 164 I N 2.541 123.113 120.570 0.003 0.000 2.355 164 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 164 I C 1.215 177.329 176.117 -0.005 0.000 0.999 164 I CA -0.827 60.465 61.300 -0.014 0.000 1.163 164 I CB 0.778 38.756 38.000 -0.036 0.000 1.316 164 I HN 0.559 nan 8.210 nan 0.000 0.454 165 G N 4.556 113.353 108.800 -0.005 0.000 2.368 165 G HA2 0.315 4.275 3.960 -0.000 0.000 0.233 165 G HA3 0.315 4.275 3.960 -0.000 0.000 0.233 165 G C 0.514 175.409 174.900 -0.008 0.000 1.267 165 G CA 0.050 45.148 45.100 -0.002 0.000 0.873 165 G HN 0.798 nan 8.290 nan 0.000 0.539 166 G N -1.124 107.677 108.800 0.001 0.000 2.606 166 G HA2 0.529 4.489 3.960 -0.000 0.000 0.262 166 G HA3 0.529 4.489 3.960 -0.000 0.000 0.262 166 G C 0.772 175.668 174.900 -0.006 0.000 1.394 166 G CA 0.312 45.413 45.100 0.001 0.000 1.044 166 G HN 1.472 nan 8.290 nan 0.000 0.553 167 V N -2.584 117.327 119.914 -0.003 0.000 3.382 167 V HA 0.394 4.514 4.120 -0.000 0.000 0.296 167 V C 1.602 177.693 176.094 -0.004 0.000 1.529 167 V CA 0.089 62.386 62.300 -0.005 0.000 1.048 167 V CB -0.502 31.317 31.823 -0.006 0.000 0.878 167 V HN 0.465 nan 8.190 nan 0.000 0.442 168 L N 0.636 121.849 121.223 -0.017 0.000 2.145 168 L HA 0.452 4.792 4.340 -0.000 0.000 0.201 168 L C 1.057 177.887 176.870 -0.066 0.000 1.075 168 L CA 1.316 56.126 54.840 -0.051 0.000 0.773 168 L CB 0.272 42.270 42.059 -0.103 0.000 0.936 168 L HN 0.505 nan 8.230 nan 0.000 0.451 169 E N 0.317 120.483 120.200 -0.057 0.000 2.367 169 E HA 0.294 4.644 4.350 -0.000 0.000 0.292 169 E C -2.394 174.185 176.600 -0.035 0.000 0.900 169 E CA -1.337 55.032 56.400 -0.052 0.000 0.807 169 E CB 1.543 31.198 29.700 -0.075 0.000 1.337 169 E HN -0.044 nan 8.360 nan 0.000 0.394 170 P HA 0.125 nan 4.420 nan 0.000 0.272 170 P C -0.703 176.588 177.300 -0.015 0.000 1.223 170 P CA -0.578 62.510 63.100 -0.020 0.000 0.784 170 P CB 0.424 32.116 31.700 -0.013 0.000 0.923 171 L N 2.517 123.735 121.223 -0.009 0.000 2.490 171 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 171 L C 0.000 176.876 176.870 0.009 0.000 1.201 171 L CA 0.844 55.687 54.840 0.005 0.000 0.869 171 L CB 0.059 42.129 42.059 0.019 0.000 1.123 171 L HN 0.261 nan 8.230 nan 0.000 0.484 172 Q N 3.136 122.942 119.800 0.010 0.000 2.394 172 Q HA 0.445 4.785 4.340 -0.000 0.000 0.273 172 Q C 0.426 176.432 176.000 0.009 0.000 1.089 172 Q CA 0.019 55.826 55.803 0.007 0.000 0.812 172 Q CB 1.942 30.679 28.738 -0.002 0.000 1.353 172 Q HN 0.807 nan 8.270 nan 0.000 0.438 173 A N 2.456 125.282 122.820 0.010 0.000 1.855 173 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 173 A C 0.532 178.116 177.584 -0.001 0.000 1.191 173 A CA 1.198 53.241 52.037 0.010 0.000 0.613 173 A CB 0.116 19.124 19.000 0.015 0.000 0.829 173 A HN 0.662 nan 8.150 nan 0.000 0.442 174 N N -0.379 118.317 118.700 -0.007 0.000 2.272 174 N HA 0.480 5.220 4.740 -0.000 0.000 0.305 174 N C -3.144 172.342 175.510 -0.040 0.000 1.103 174 N CA -1.432 51.605 53.050 -0.022 0.000 0.791 174 N CB 1.401 39.878 38.487 -0.016 0.000 1.356 174 N HN 0.019 nan 8.380 nan 0.000 0.486 175 P HA 0.172 nan 4.420 nan 0.000 0.273 175 P C -0.243 176.990 177.300 -0.111 0.000 1.250 175 P CA -0.035 63.017 63.100 -0.080 0.000 0.793 175 P CB 0.366 32.008 31.700 -0.096 0.000 1.011 176 T N 1.043 115.530 114.554 -0.111 0.000 2.882 176 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 176 T C 0.177 174.748 174.700 -0.214 0.000 0.992 176 T CA 0.024 62.045 62.100 -0.130 0.000 1.076 176 T CB -0.049 68.770 68.868 -0.082 0.000 0.961 176 T HN 0.164 nan 8.240 nan 0.000 0.490 177 I N 3.448 123.849 120.570 -0.282 0.000 2.533 177 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 177 I C -0.925 175.003 176.117 -0.316 0.000 1.056 177 I CA -0.762 60.272 61.300 -0.443 0.000 1.057 177 I CB 1.911 39.362 38.000 -0.915 0.000 1.240 177 I HN 0.362 nan 8.210 nan 0.000 0.423 178 I N 5.413 125.837 120.570 -0.243 0.000 2.410 178 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 178 I C 0.370 176.443 176.117 -0.074 0.000 1.009 178 I CA -0.549 60.676 61.300 -0.125 0.000 1.111 178 I CB 1.160 39.112 38.000 -0.081 0.000 1.262 178 I HN 0.650 nan 8.210 nan 0.000 0.443 179 E N 3.543 123.736 120.200 -0.011 0.000 2.478 179 E HA 0.109 4.459 4.350 -0.000 0.000 0.254 179 E C -0.512 176.146 176.600 0.096 0.000 1.301 179 E CA -0.680 55.782 56.400 0.102 0.000 0.981 179 E CB 0.758 30.562 29.700 0.174 0.000 1.101 179 E HN 0.403 nan 8.360 nan 0.000 0.555 180 D N 1.467 121.944 120.400 0.127 0.000 2.419 180 D HA -0.052 4.588 4.640 -0.000 0.000 0.236 180 D C 0.109 176.461 176.300 0.087 0.000 1.165 180 D CA 0.477 54.540 54.000 0.106 0.000 0.882 180 D CB 0.163 41.025 40.800 0.104 0.000 1.201 180 D HN 0.352 nan 8.370 nan 0.000 0.443 181 N N -0.663 118.088 118.700 0.086 0.000 2.725 181 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 181 N C -0.682 174.888 175.510 0.099 0.000 1.103 181 N CA 0.475 53.577 53.050 0.088 0.000 0.707 181 N CB -1.667 36.864 38.487 0.073 0.000 1.043 181 N HN 0.304 nan 8.380 nan 0.000 0.553 182 C N 0.072 119.432 119.300 0.099 0.000 2.351 182 C HA 0.704 5.164 4.460 -0.000 0.000 0.359 182 C C 0.630 175.723 174.990 0.171 0.000 1.193 182 C CA -0.759 58.325 59.018 0.110 0.000 2.270 182 C CB 0.717 28.493 27.740 0.060 0.000 2.369 182 C HN 0.372 nan 8.230 nan 0.000 0.553 183 F N 3.317 123.292 119.950 0.042 0.000 2.507 183 F HA 0.680 5.207 4.527 -0.000 0.000 0.328 183 F C -0.786 175.046 175.800 0.053 0.000 1.136 183 F CA -0.707 57.337 58.000 0.073 0.000 0.930 183 F CB 0.563 39.591 39.000 0.047 0.000 1.166 183 F HN 0.321 nan 8.300 nan 0.000 0.436 184 I N 5.847 126.129 120.570 -0.479 0.000 2.355 184 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 184 I C 0.814 176.646 176.117 -0.475 0.000 0.999 184 I CA -0.468 60.652 61.300 -0.301 0.000 1.163 184 I CB 0.736 38.611 38.000 -0.210 0.000 1.316 184 I HN 0.740 nan 8.210 nan 0.000 0.454 185 G N 4.371 113.083 108.800 -0.146 0.000 2.594 185 G HA2 0.366 4.326 3.960 -0.000 0.000 0.243 185 G HA3 0.366 4.326 3.960 -0.000 0.000 0.243 185 G C 0.383 175.268 174.900 -0.026 0.000 1.229 185 G CA -0.313 44.808 45.100 0.035 0.000 0.843 185 G HN 0.850 nan 8.290 nan 0.000 0.578 186 A N 1.675 124.520 122.820 0.041 0.000 2.587 186 A HA 0.319 4.639 4.320 -0.000 0.000 0.235 186 A C 1.403 179.002 177.584 0.025 0.000 1.044 186 A CA 0.475 52.534 52.037 0.037 0.000 0.754 186 A CB -0.017 19.029 19.000 0.078 0.000 0.968 186 A HN 1.218 nan 8.150 nan 0.000 0.509 187 R N 0.342 120.864 120.500 0.036 0.000 3.863 187 R HA -0.144 4.196 4.340 -0.000 0.000 0.313 187 R C 0.117 176.428 176.300 0.019 0.000 1.202 187 R CA 1.073 57.212 56.100 0.064 0.000 0.852 187 R CB -2.895 27.468 30.300 0.105 0.000 1.292 187 R HN 0.606 nan 8.270 nan 0.000 0.519 188 S N 0.356 116.016 115.700 -0.067 0.000 2.693 188 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 188 S C 0.112 174.676 174.600 -0.061 0.000 1.192 188 S CA -0.647 57.430 58.200 -0.205 0.000 0.994 188 S CB 2.299 65.388 63.200 -0.184 0.000 1.012 188 S HN 0.313 nan 8.310 nan 0.000 0.550 189 E N 0.361 120.534 120.200 -0.046 0.000 2.308 189 E HA 0.570 4.920 4.350 -0.000 0.000 0.275 189 E C -2.017 174.615 176.600 0.052 0.000 0.890 189 E CA -0.554 55.895 56.400 0.083 0.000 0.754 189 E CB 1.411 31.252 29.700 0.235 0.000 1.207 189 E HN 0.266 nan 8.360 nan 0.000 0.426 190 V N 5.139 125.069 119.914 0.026 0.000 2.443 190 V HA 0.665 4.785 4.120 -0.000 0.000 0.293 190 V C -0.323 175.776 176.094 0.009 0.000 1.021 190 V CA -0.574 61.733 62.300 0.013 0.000 0.848 190 V CB 1.116 32.927 31.823 -0.019 0.000 0.998 190 V HN 0.635 nan 8.190 nan 0.000 0.424 191 V N 0.763 120.689 119.914 0.020 0.000 3.156 191 V HA 0.731 4.850 4.120 -0.000 0.000 0.310 191 V C 0.031 176.132 176.094 0.011 0.000 1.234 191 V CA -0.988 61.320 62.300 0.013 0.000 1.065 191 V CB 1.798 33.636 31.823 0.025 0.000 1.088 191 V HN 0.833 nan 8.190 nan 0.000 0.451 192 E N 0.493 120.696 120.200 0.006 0.000 2.476 192 E HA -0.173 4.176 4.350 -0.000 0.000 0.251 192 E C 0.993 177.595 176.600 0.003 0.000 1.130 192 E CA 0.776 57.182 56.400 0.009 0.000 0.736 192 E CB -1.701 28.014 29.700 0.025 0.000 1.298 192 E HN 2.257 nan 8.360 nan 0.000 0.400 193 G N -1.025 107.764 108.800 -0.019 0.000 2.176 193 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 193 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 193 G C 0.392 175.272 174.900 -0.034 0.000 1.024 193 G CA 0.160 45.238 45.100 -0.037 0.000 0.755 193 G HN 0.378 nan 8.290 nan 0.000 0.507 194 V N 0.504 120.404 119.914 -0.023 0.000 2.811 194 V HA 0.446 4.565 4.120 -0.000 0.000 0.302 194 V C 1.018 177.077 176.094 -0.059 0.000 1.063 194 V CA 0.183 62.476 62.300 -0.011 0.000 1.088 194 V CB 1.358 33.188 31.823 0.010 0.000 0.982 194 V HN 0.323 nan 8.190 nan 0.000 0.485 195 I N 4.470 125.011 120.570 -0.048 0.000 2.362 195 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 195 I C -0.534 175.550 176.117 -0.055 0.000 0.994 195 I CA -0.635 60.609 61.300 -0.093 0.000 1.158 195 I CB 1.820 39.772 38.000 -0.081 0.000 1.315 195 I HN 0.211 nan 8.210 nan 0.000 0.451 196 V N 6.270 126.143 119.914 -0.069 0.000 2.318 196 V HA 0.211 4.331 4.120 -0.000 0.000 0.271 196 V C 0.364 176.451 176.094 -0.012 0.000 1.030 196 V CA -0.683 61.595 62.300 -0.036 0.000 0.844 196 V CB 0.615 32.417 31.823 -0.034 0.000 1.015 196 V HN 0.698 nan 8.190 nan 0.000 0.460 197 E N 3.437 123.642 120.200 0.009 0.000 2.404 197 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 197 E C 0.401 177.029 176.600 0.046 0.000 1.074 197 E CA -0.275 56.152 56.400 0.045 0.000 0.917 197 E CB 0.850 30.573 29.700 0.039 0.000 0.965 197 E HN 0.870 nan 8.360 nan 0.000 0.433 198 E N 0.867 121.111 120.200 0.073 0.000 2.604 198 E HA -0.085 4.264 4.350 -0.000 0.000 0.267 198 E C 0.595 177.226 176.600 0.050 0.000 0.970 198 E CA 0.425 56.866 56.400 0.069 0.000 0.956 198 E CB 0.074 29.823 29.700 0.081 0.000 0.939 198 E HN 0.740 nan 8.360 nan 0.000 0.465 199 G N 2.602 111.435 108.800 0.056 0.000 2.179 199 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 199 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 199 G C -0.005 174.922 174.900 0.044 0.000 1.010 199 G CA 0.372 45.501 45.100 0.049 0.000 0.736 199 G HN 0.561 nan 8.290 nan 0.000 0.513 200 S N -1.437 114.291 115.700 0.047 0.000 2.646 200 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 200 S C 0.213 174.860 174.600 0.079 0.000 1.222 200 S CA -0.465 57.759 58.200 0.040 0.000 1.014 200 S CB 2.358 65.570 63.200 0.019 0.000 0.991 200 S HN 0.614 nan 8.310 nan 0.000 0.533 201 V N 3.695 123.653 119.914 0.074 0.000 2.376 201 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 201 V C -0.726 175.440 176.094 0.120 0.000 1.015 201 V CA -0.602 61.779 62.300 0.135 0.000 0.834 201 V CB 1.206 33.064 31.823 0.059 0.000 1.001 201 V HN 0.679 nan 8.190 nan 0.000 0.428 202 I N 3.432 124.099 120.570 0.162 0.000 2.336 202 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 202 I C 0.860 177.061 176.117 0.140 0.000 0.991 202 I CA 0.364 61.719 61.300 0.093 0.000 1.227 202 I CB 1.560 39.581 38.000 0.034 0.000 1.366 202 I HN 0.597 nan 8.210 nan 0.000 0.466 203 S N 5.750 121.502 115.700 0.086 0.000 2.625 203 S HA 0.427 4.897 4.470 -0.000 0.000 0.258 203 S C 0.387 175.028 174.600 0.069 0.000 1.256 203 S CA -0.457 57.800 58.200 0.096 0.000 0.983 203 S CB 0.546 63.776 63.200 0.050 0.000 1.032 203 S HN 0.486 nan 8.310 nan 0.000 0.572 204 M N 1.098 120.739 119.600 0.069 0.000 2.242 204 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 204 M C 1.333 177.623 176.300 -0.017 0.000 1.140 204 M CA 0.792 56.115 55.300 0.038 0.000 1.160 204 M CB 0.298 32.936 32.600 0.064 0.000 1.491 204 M HN 0.950 nan 8.290 nan 0.000 0.459 205 G N 1.918 110.669 108.800 -0.081 0.000 2.323 205 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.292 205 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.292 205 G C -0.502 174.166 174.900 -0.388 0.000 1.040 205 G CA -0.253 44.745 45.100 -0.169 0.000 0.942 205 G HN 0.570 nan 8.290 nan 0.000 0.506 206 V N 0.420 120.041 119.914 -0.487 0.000 2.459 206 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 206 V C -0.410 175.305 176.094 -0.632 0.000 1.029 206 V CA -0.929 61.178 62.300 -0.321 0.000 0.874 206 V CB 1.415 33.187 31.823 -0.084 0.000 0.985 206 V HN 0.262 nan 8.190 nan 0.000 0.438 207 Y N 5.218 125.619 120.300 0.168 0.000 2.345 207 Y HA 0.651 5.200 4.550 -0.000 0.000 0.331 207 Y C -0.181 175.784 175.900 0.109 0.000 0.959 207 Y CA -0.839 57.282 58.100 0.035 0.000 1.204 207 Y CB 1.377 39.728 38.460 -0.181 0.000 1.135 207 Y HN 0.397 nan 8.280 nan 0.000 0.477 208 L N 3.785 125.103 121.223 0.159 0.000 2.319 208 L HA 0.889 5.229 4.340 -0.000 0.000 0.281 208 L C 0.384 177.319 176.870 0.108 0.000 1.005 208 L CA -0.545 54.374 54.840 0.133 0.000 0.828 208 L CB 1.753 43.856 42.059 0.074 0.000 1.227 208 L HN 0.799 nan 8.230 nan 0.000 0.415 209 G N 0.787 109.658 108.800 0.118 0.000 2.798 209 G HA2 0.287 4.246 3.960 -0.000 0.000 0.286 209 G HA3 0.287 4.246 3.960 -0.000 0.000 0.286 209 G C -0.011 174.961 174.900 0.120 0.000 1.389 209 G CA -0.248 44.909 45.100 0.095 0.000 0.894 209 G HN 0.402 nan 8.290 nan 0.000 0.488 210 Q N -0.123 119.741 119.800 0.107 0.000 2.234 210 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 210 Q C 2.320 178.443 176.000 0.206 0.000 0.980 210 Q CA 1.706 57.591 55.803 0.138 0.000 0.869 210 Q CB -0.206 28.583 28.738 0.086 0.000 0.912 210 Q HN 0.424 nan 8.270 nan 0.000 0.436 211 S N 0.131 115.938 115.700 0.177 0.000 2.575 211 S HA 0.053 4.522 4.470 -0.000 0.000 0.215 211 S C 0.531 175.295 174.600 0.273 0.000 0.966 211 S CA -0.049 58.286 58.200 0.226 0.000 0.911 211 S CB 0.232 63.518 63.200 0.143 0.000 0.780 211 S HN 0.212 nan 8.310 nan 0.000 0.514 212 T N 3.486 118.173 114.554 0.222 0.000 2.794 212 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 212 T C 0.213 174.909 174.700 -0.007 0.000 0.949 212 T CA -0.263 61.936 62.100 0.165 0.000 1.101 212 T CB 0.587 69.570 68.868 0.192 0.000 0.905 212 T HN 0.198 nan 8.240 nan 0.000 0.516 213 R N 2.742 123.186 120.500 -0.093 0.000 2.267 213 R HA 0.327 4.667 4.340 -0.000 0.000 0.319 213 R C -0.195 176.014 176.300 -0.152 0.000 1.067 213 R CA -0.219 55.679 56.100 -0.337 0.000 0.936 213 R CB 0.337 30.505 30.300 -0.220 0.000 1.006 213 R HN 0.606 nan 8.270 nan 0.000 0.452 214 I N 4.533 125.018 120.570 -0.141 0.000 2.307 214 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 214 I C -0.604 175.580 176.117 0.111 0.000 1.054 214 I CA -0.682 60.624 61.300 0.010 0.000 1.218 214 I CB 0.284 38.302 38.000 0.030 0.000 1.398 214 I HN 0.481 nan 8.210 nan 0.000 0.475 215 Y N 6.343 126.614 120.300 -0.049 0.000 2.327 215 Y HA 0.235 4.784 4.550 -0.000 0.000 0.336 215 Y C 0.042 175.949 175.900 0.011 0.000 1.035 215 Y CA -0.769 57.310 58.100 -0.035 0.000 1.165 215 Y CB 0.763 39.181 38.460 -0.071 0.000 1.181 215 Y HN 0.446 nan 8.280 nan 0.000 0.494 216 D N 6.580 126.642 120.400 -0.564 0.000 2.428 216 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 216 D C 0.918 176.713 176.300 -0.843 0.000 1.123 216 D CA -0.399 53.323 54.000 -0.462 0.000 0.869 216 D CB 0.722 41.428 40.800 -0.156 0.000 1.032 216 D HN 0.873 nan 8.370 nan 0.000 0.506 217 R N 2.773 122.858 120.500 -0.692 0.000 2.193 217 R HA -0.094 4.245 4.340 -0.000 0.000 0.229 217 R C 1.470 177.625 176.300 -0.241 0.000 1.110 217 R CA 0.843 56.650 56.100 -0.490 0.000 0.988 217 R CB 0.032 30.251 30.300 -0.136 0.000 0.871 217 R HN 0.388 nan 8.270 nan 0.000 0.458 218 E N 0.970 121.054 120.200 -0.193 0.000 2.008 218 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 218 E C 1.880 178.423 176.600 -0.096 0.000 0.986 218 E CA 1.960 58.297 56.400 -0.106 0.000 0.807 218 E CB 0.079 29.732 29.700 -0.077 0.000 0.766 218 E HN 0.517 nan 8.360 nan 0.000 0.450 219 T N -3.214 111.273 114.554 -0.111 0.000 3.043 219 T HA 0.130 4.480 4.350 -0.000 0.000 0.263 219 T C 1.489 176.145 174.700 -0.073 0.000 1.094 219 T CA 1.038 63.093 62.100 -0.074 0.000 1.127 219 T CB 0.380 69.217 68.868 -0.051 0.000 0.905 219 T HN 0.402 nan 8.240 nan 0.000 0.490 220 G N 1.024 109.740 108.800 -0.140 0.000 2.176 220 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.253 220 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.253 220 G C -0.152 174.757 174.900 0.015 0.000 0.979 220 G CA 0.250 45.339 45.100 -0.019 0.000 0.641 220 G HN 0.879 nan 8.290 nan 0.000 0.530 221 E N 0.522 120.662 120.200 -0.100 0.000 2.338 221 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 221 E C 0.178 176.672 176.600 -0.176 0.000 1.029 221 E CA -0.586 55.731 56.400 -0.139 0.000 0.872 221 E CB 0.266 29.837 29.700 -0.214 0.000 1.015 221 E HN 0.319 nan 8.360 nan 0.000 0.417 222 I N 5.585 126.070 120.570 -0.142 0.000 2.362 222 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 222 I C 0.160 176.123 176.117 -0.256 0.000 0.994 222 I CA -0.678 60.562 61.300 -0.100 0.000 1.158 222 I CB 0.888 38.884 38.000 -0.006 0.000 1.315 222 I HN 0.523 nan 8.210 nan 0.000 0.451 223 H N 5.845 124.860 119.070 -0.092 0.000 2.508 223 H HA 0.478 5.034 4.556 -0.000 0.000 0.344 223 H C -1.385 173.827 175.328 -0.192 0.000 1.192 223 H CA -0.360 55.663 56.048 -0.043 0.000 1.290 223 H CB 2.037 31.792 29.762 -0.013 0.000 1.571 223 H HN 0.396 nan 8.280 nan 0.000 0.555 224 Y N -1.470 118.934 120.300 0.172 0.000 2.396 224 Y HA 0.331 4.881 4.550 -0.000 0.000 0.332 224 Y C 0.866 176.824 175.900 0.097 0.000 1.034 224 Y CA 0.149 58.317 58.100 0.113 0.000 1.057 224 Y CB 2.107 40.614 38.460 0.078 0.000 1.220 224 Y HN 0.992 nan 8.280 nan 0.000 0.440 225 G N 2.718 111.650 108.800 0.220 0.000 2.199 225 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 225 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 225 G C -0.126 174.826 174.900 0.087 0.000 0.982 225 G CA 0.385 45.568 45.100 0.138 0.000 0.632 225 G HN 0.837 nan 8.290 nan 0.000 0.529 226 R N -1.894 118.656 120.500 0.082 0.000 2.664 226 R HA 0.660 4.999 4.340 -0.000 0.000 0.266 226 R C -1.517 174.763 176.300 -0.034 0.000 1.046 226 R CA -0.932 55.185 56.100 0.029 0.000 0.885 226 R CB 1.358 31.685 30.300 0.045 0.000 1.254 226 R HN 0.388 nan 8.270 nan 0.000 0.465 227 V N 2.734 122.612 119.914 -0.060 0.000 2.334 227 V HA 0.414 4.533 4.120 -0.000 0.000 0.281 227 V C -2.184 173.839 176.094 -0.117 0.000 1.016 227 V CA -2.239 59.993 62.300 -0.113 0.000 0.832 227 V CB 1.443 33.229 31.823 -0.061 0.000 0.999 227 V HN 0.723 nan 8.190 nan 0.000 0.439 228 P HA 0.104 nan 4.420 nan 0.000 0.264 228 P C 0.110 177.367 177.300 -0.072 0.000 1.193 228 P CA 0.198 63.214 63.100 -0.140 0.000 0.763 228 P CB 0.457 32.027 31.700 -0.217 0.000 0.810 229 A N 3.869 126.673 122.820 -0.026 0.000 2.609 229 A HA 0.320 4.640 4.320 -0.000 0.000 0.232 229 A C 1.620 179.197 177.584 -0.011 0.000 1.041 229 A CA 0.861 52.896 52.037 -0.004 0.000 0.753 229 A CB -1.371 17.638 19.000 0.016 0.000 0.966 229 A HN 0.938 nan 8.150 nan 0.000 0.510 230 G N 1.721 110.520 108.800 -0.001 0.000 2.153 230 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 230 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 230 G C 0.389 175.280 174.900 -0.015 0.000 0.994 230 G CA 0.523 45.621 45.100 -0.004 0.000 0.698 230 G HN 1.322 nan 8.290 nan 0.000 0.521 231 S N -1.293 114.392 115.700 -0.025 0.000 2.632 231 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 231 S C 0.239 174.828 174.600 -0.018 0.000 1.260 231 S CA -0.533 57.646 58.200 -0.035 0.000 1.010 231 S CB 2.528 65.690 63.200 -0.063 0.000 0.965 231 S HN 0.630 nan 8.310 nan 0.000 0.534 232 V N 2.732 122.634 119.914 -0.021 0.000 2.378 232 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 232 V C -0.536 175.550 176.094 -0.015 0.000 1.016 232 V CA -0.540 61.753 62.300 -0.011 0.000 0.840 232 V CB 1.351 33.163 31.823 -0.019 0.000 0.994 232 V HN 0.682 nan 8.190 nan 0.000 0.431 233 V N 6.041 125.954 119.914 -0.003 0.000 2.513 233 V HA 0.762 4.882 4.120 -0.000 0.000 0.299 233 V C -0.125 175.968 176.094 -0.001 0.000 1.035 233 V CA -0.561 61.733 62.300 -0.009 0.000 0.889 233 V CB 1.919 33.737 31.823 -0.008 0.000 0.988 233 V HN 0.749 nan 8.190 nan 0.000 0.440 234 V N 1.035 120.942 119.914 -0.011 0.000 3.130 234 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 234 V C -0.093 175.980 176.094 -0.035 0.000 1.158 234 V CA -0.681 61.614 62.300 -0.008 0.000 1.029 234 V CB 2.051 33.872 31.823 -0.003 0.000 1.057 234 V HN 0.676 nan 8.190 nan 0.000 0.436 235 S N 0.697 116.384 115.700 -0.022 0.000 2.564 235 S HA 0.772 5.242 4.470 -0.000 0.000 0.278 235 S C 0.376 174.899 174.600 -0.127 0.000 1.333 235 S CA 0.549 58.699 58.200 -0.084 0.000 1.048 235 S CB 0.807 64.066 63.200 0.099 0.000 0.900 235 S HN 1.577 nan 8.310 nan 0.000 0.505 236 G N 2.017 110.650 108.800 -0.278 0.000 2.731 236 G HA2 0.529 4.489 3.960 -0.000 0.000 0.309 236 G HA3 0.529 4.489 3.960 -0.000 0.000 0.309 236 G C -1.642 173.118 174.900 -0.233 0.000 1.273 236 G CA -0.716 44.281 45.100 -0.171 0.000 0.798 236 G HN 0.626 nan 8.290 nan 0.000 0.509 237 N N -1.223 117.394 118.700 -0.139 0.000 2.494 237 N HA 0.557 5.297 4.740 -0.000 0.000 0.270 237 N C -1.643 173.787 175.510 -0.133 0.000 1.285 237 N CA -0.628 52.353 53.050 -0.115 0.000 0.812 237 N CB 2.793 41.254 38.487 -0.044 0.000 1.557 237 N HN 0.249 nan 8.380 nan 0.000 0.487 238 L N 2.080 123.216 121.223 -0.145 0.000 2.346 238 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 238 L C -2.296 174.460 176.870 -0.190 0.000 1.006 238 L CA -1.805 52.918 54.840 -0.195 0.000 0.817 238 L CB 2.153 44.065 42.059 -0.246 0.000 1.272 238 L HN 0.338 nan 8.230 nan 0.000 0.421 239 P HA 0.137 nan 4.420 nan 0.000 0.275 239 P C -0.491 176.631 177.300 -0.298 0.000 1.228 239 P CA -0.487 62.471 63.100 -0.236 0.000 0.786 239 P CB 1.107 32.707 31.700 -0.166 0.000 0.927 240 S N 0.733 116.143 115.700 -0.483 0.000 2.587 240 S HA 0.280 4.750 4.470 -0.000 0.000 0.260 240 S C 1.739 176.212 174.600 -0.213 0.000 1.353 240 S CA 0.301 58.214 58.200 -0.478 0.000 0.995 240 S CB -0.176 62.549 63.200 -0.791 0.000 0.912 240 S HN 0.560 nan 8.310 nan 0.000 0.568 241 K N 0.846 121.178 120.400 -0.113 0.000 2.026 241 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 241 K C 1.497 178.071 176.600 -0.043 0.000 1.048 241 K CA 2.022 58.274 56.287 -0.058 0.000 0.929 241 K CB -1.838 30.650 32.500 -0.019 0.000 0.713 241 K HN 0.975 nan 8.250 nan 0.000 0.439 242 D N -2.599 117.789 120.400 -0.020 0.000 2.347 242 D HA 0.161 4.801 4.640 -0.000 0.000 0.215 242 D C 1.236 177.527 176.300 -0.015 0.000 0.976 242 D CA 0.892 54.893 54.000 0.002 0.000 0.884 242 D CB -0.189 40.636 40.800 0.042 0.000 0.915 242 D HN 0.716 nan 8.370 nan 0.000 0.526 243 G N 0.023 108.785 108.800 -0.063 0.000 2.143 243 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.248 243 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.248 243 G C 1.088 175.972 174.900 -0.027 0.000 0.991 243 G CA 0.831 45.888 45.100 -0.073 0.000 0.689 243 G HN 0.694 nan 8.290 nan 0.000 0.522 244 S N -1.069 114.651 115.700 0.034 0.000 2.562 244 S HA 0.491 4.961 4.470 -0.000 0.000 0.221 244 S C 0.577 175.326 174.600 0.248 0.000 0.975 244 S CA 1.247 59.528 58.200 0.136 0.000 0.918 244 S CB -0.163 63.149 63.200 0.186 0.000 0.772 244 S HN 2.066 nan 8.310 nan 0.000 0.531 245 Y N -0.756 119.544 120.300 0.001 0.000 2.779 245 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 245 Y C -1.153 174.748 175.900 0.002 0.000 1.252 245 Y CA -1.185 56.917 58.100 0.004 0.000 1.072 245 Y CB 0.505 38.970 38.460 0.008 0.000 1.343 245 Y HN 0.156 nan 8.280 nan 0.000 0.450 246 S N 1.202 116.848 115.700 -0.091 0.000 2.588 246 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 246 S C -1.804 172.821 174.600 0.042 0.000 1.130 246 S CA -0.854 57.243 58.200 -0.171 0.000 0.855 246 S CB 2.088 65.230 63.200 -0.096 0.000 1.116 246 S HN 0.880 nan 8.310 nan 0.000 0.472 247 L N 1.577 122.811 121.223 0.017 0.000 2.323 247 L HA 0.554 4.894 4.340 -0.000 0.000 0.265 247 L C -0.607 176.331 176.870 0.112 0.000 1.012 247 L CA -1.204 53.714 54.840 0.131 0.000 0.820 247 L CB 1.503 43.661 42.059 0.165 0.000 1.334 247 L HN 0.874 nan 8.230 nan 0.000 0.427 248 Y N 1.858 122.190 120.300 0.054 0.000 2.788 248 Y HA 0.217 4.767 4.550 -0.000 0.000 0.341 248 Y C 0.176 176.102 175.900 0.044 0.000 1.258 248 Y CA 0.041 58.175 58.100 0.056 0.000 1.503 248 Y CB 0.586 39.094 38.460 0.080 0.000 1.325 248 Y HN 0.752 nan 8.280 nan 0.000 0.614 249 C N 3.252 122.117 119.300 -0.726 0.000 3.312 249 C HA 0.879 5.338 4.460 -0.000 0.000 0.332 249 C C -0.815 173.801 174.990 -0.623 0.000 1.340 249 C CA -0.790 57.973 59.018 -0.426 0.000 1.265 249 C CB 0.632 28.257 27.740 -0.193 0.000 1.563 249 C HN 1.220 nan 8.230 nan 0.000 0.471 250 A N 1.115 123.786 122.820 -0.248 0.000 2.305 250 A HA 0.790 5.110 4.320 -0.000 0.000 0.322 250 A C -0.615 176.937 177.584 -0.054 0.000 1.187 250 A CA -0.442 51.510 52.037 -0.143 0.000 0.825 250 A CB 0.715 19.705 19.000 -0.016 0.000 1.164 250 A HN 1.614 nan 8.150 nan 0.000 0.498 251 V N 3.970 123.860 119.914 -0.040 0.000 2.448 251 V HA 0.297 4.416 4.120 -0.000 0.000 0.295 251 V C -0.145 175.939 176.094 -0.018 0.000 1.025 251 V CA -0.264 62.046 62.300 0.016 0.000 0.859 251 V CB 1.515 33.364 31.823 0.044 0.000 0.988 251 V HN 0.766 nan 8.190 nan 0.000 0.431 252 I N 5.461 126.006 120.570 -0.041 0.000 2.347 252 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 252 I C 1.172 177.250 176.117 -0.064 0.000 1.090 252 I CA -0.016 61.250 61.300 -0.057 0.000 1.314 252 I CB 1.371 39.326 38.000 -0.074 0.000 1.423 252 I HN 0.651 nan 8.210 nan 0.000 0.503 253 V N 3.278 123.166 119.914 -0.043 0.000 3.354 253 V HA 0.208 4.327 4.120 -0.000 0.000 0.258 253 V C 0.524 176.594 176.094 -0.039 0.000 1.159 253 V CA 0.592 62.869 62.300 -0.039 0.000 1.125 253 V CB -1.002 30.807 31.823 -0.023 0.000 0.774 253 V HN 0.904 nan 8.190 nan 0.000 0.464 254 K N -1.285 119.092 120.400 -0.039 0.000 3.073 254 K HA 0.382 4.702 4.320 -0.000 0.000 0.300 254 K C -1.506 175.074 176.600 -0.033 0.000 1.082 254 K CA -1.027 55.240 56.287 -0.035 0.000 0.803 254 K CB 0.920 33.403 32.500 -0.029 0.000 1.488 254 K HN -0.132 nan 8.250 nan 0.000 0.372 255 K N 1.319 121.702 120.400 -0.028 0.000 2.130 255 K HA 0.315 4.635 4.320 -0.000 0.000 0.268 255 K C -0.315 176.271 176.600 -0.023 0.000 0.983 255 K CA -0.711 55.561 56.287 -0.025 0.000 0.893 255 K CB 1.887 34.375 32.500 -0.021 0.000 1.066 255 K HN 0.456 nan 8.250 nan 0.000 0.450 256 V N 4.140 124.042 119.914 -0.020 0.000 2.720 256 V HA -0.155 3.964 4.120 -0.000 0.000 0.307 256 V C 0.452 176.531 176.094 -0.024 0.000 1.071 256 V CA 0.665 62.951 62.300 -0.023 0.000 1.199 256 V CB 0.192 32.005 31.823 -0.017 0.000 0.900 256 V HN 0.886 nan 8.190 nan 0.000 0.494 257 D N 3.443 123.825 120.400 -0.031 0.000 2.732 257 D HA 0.581 5.221 4.640 -0.000 0.000 0.292 257 D C 0.669 176.949 176.300 -0.034 0.000 1.135 257 D CA -0.130 53.853 54.000 -0.028 0.000 1.071 257 D CB 1.415 42.199 40.800 -0.026 0.000 1.457 257 D HN 0.422 nan 8.370 nan 0.000 0.547 258 A N -0.075 122.727 122.820 -0.030 0.000 1.940 258 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 258 A C 1.949 179.508 177.584 -0.042 0.000 1.176 258 A CA 2.449 54.466 52.037 -0.033 0.000 0.631 258 A CB -0.877 18.107 19.000 -0.026 0.000 0.814 258 A HN 0.666 nan 8.150 nan 0.000 0.446 259 K N -0.768 119.607 120.400 -0.041 0.000 2.026 259 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 259 K C 1.954 178.515 176.600 -0.065 0.000 1.048 259 K CA 2.061 58.319 56.287 -0.047 0.000 0.929 259 K CB -0.473 32.004 32.500 -0.039 0.000 0.713 259 K HN 0.403 nan 8.250 nan 0.000 0.439 260 T N 0.824 115.337 114.554 -0.068 0.000 2.674 260 T HA -0.088 4.261 4.350 -0.000 0.000 0.265 260 T C 1.794 176.422 174.700 -0.121 0.000 1.039 260 T CA 1.406 63.450 62.100 -0.094 0.000 1.150 260 T CB -0.243 68.579 68.868 -0.078 0.000 0.864 260 T HN 0.311 nan 8.240 nan 0.000 0.427 261 R N 0.610 121.055 120.500 -0.092 0.000 2.170 261 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 261 R C 2.760 178.996 176.300 -0.106 0.000 1.145 261 R CA 1.162 57.206 56.100 -0.093 0.000 0.984 261 R CB -0.642 29.624 30.300 -0.057 0.000 0.869 261 R HN 0.472 nan 8.270 nan 0.000 0.455 262 G N 1.354 110.097 108.800 -0.096 0.000 2.432 262 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.219 262 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.219 262 G C 1.119 175.946 174.900 -0.121 0.000 1.135 262 G CA 0.485 45.531 45.100 -0.090 0.000 0.767 262 G HN 0.323 nan 8.290 nan 0.000 0.550 263 K N 0.166 120.466 120.400 -0.167 0.000 2.361 263 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 263 K C 1.500 177.880 176.600 -0.367 0.000 1.032 263 K CA 0.709 56.865 56.287 -0.219 0.000 1.048 263 K CB 0.713 33.089 32.500 -0.207 0.000 0.842 263 K HN 0.391 nan 8.250 nan 0.000 0.526 264 V N -2.220 117.448 119.914 -0.411 0.000 3.253 264 V HA 0.353 4.473 4.120 -0.000 0.000 0.320 264 V C 0.537 176.463 176.094 -0.280 0.000 1.442 264 V CA -0.546 61.372 62.300 -0.637 0.000 1.097 264 V CB 0.021 31.283 31.823 -0.936 0.000 1.008 264 V HN 0.066 nan 8.190 nan 0.000 0.463 265 G N 1.107 109.808 108.800 -0.166 0.000 2.491 265 G HA2 0.454 4.414 3.960 -0.000 0.000 0.242 265 G HA3 0.454 4.414 3.960 -0.000 0.000 0.242 265 G C -0.053 174.830 174.900 -0.028 0.000 1.266 265 G CA -0.406 44.653 45.100 -0.068 0.000 0.844 265 G HN 0.244 nan 8.290 nan 0.000 0.571 266 I N 1.601 122.188 120.570 0.027 0.000 2.575 266 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 266 I C 0.187 176.323 176.117 0.032 0.000 1.085 266 I CA -0.371 60.965 61.300 0.060 0.000 1.403 266 I CB 1.300 39.349 38.000 0.083 0.000 1.409 266 I HN 0.395 nan 8.210 nan 0.000 0.557 267 N N 6.145 124.867 118.700 0.037 0.000 2.558 267 N HA 0.053 4.793 4.740 -0.000 0.000 0.233 267 N C 0.894 176.420 175.510 0.026 0.000 1.038 267 N CA -0.157 52.906 53.050 0.022 0.000 0.934 267 N CB 0.672 39.168 38.487 0.016 0.000 1.175 267 N HN 0.355 nan 8.380 nan 0.000 0.512 268 E N 2.785 122.998 120.200 0.021 0.000 2.209 268 E HA -0.147 4.202 4.350 -0.000 0.000 0.196 268 E C 1.290 177.899 176.600 0.015 0.000 0.993 268 E CA 0.744 57.156 56.400 0.021 0.000 0.819 268 E CB 0.217 29.927 29.700 0.017 0.000 0.745 268 E HN 0.675 nan 8.360 nan 0.000 0.477 269 L N 0.251 121.480 121.223 0.010 0.000 2.362 269 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 269 L C 2.244 179.117 176.870 0.004 0.000 1.134 269 L CA 0.505 55.348 54.840 0.005 0.000 0.807 269 L CB -0.274 41.786 42.059 0.001 0.000 0.927 269 L HN 0.105 nan 8.230 nan 0.000 0.447 270 L N -1.285 119.943 121.223 0.009 0.000 2.446 270 L HA 0.040 4.379 4.340 -0.000 0.000 0.219 270 L C 1.422 178.296 176.870 0.008 0.000 1.116 270 L CA -0.074 54.771 54.840 0.007 0.000 0.844 270 L CB -0.244 41.824 42.059 0.015 0.000 0.970 270 L HN 0.186 nan 8.230 nan 0.000 0.457 271 R N 0.270 120.779 120.500 0.015 0.000 2.652 271 R HA 0.204 4.543 4.340 -0.000 0.000 0.272 271 R C 0.204 176.510 176.300 0.010 0.000 1.162 271 R CA -0.213 55.898 56.100 0.019 0.000 1.199 271 R CB -0.259 30.058 30.300 0.028 0.000 1.166 271 R HN -0.107 nan 8.270 nan 0.000 0.597 272 T N 1.611 116.173 114.554 0.014 0.000 2.940 272 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 272 T C 0.705 175.406 174.700 0.002 0.000 1.056 272 T CA 0.180 62.282 62.100 0.004 0.000 1.137 272 T CB 0.160 69.032 68.868 0.007 0.000 0.976 272 T HN 0.233 nan 8.240 nan 0.000 0.547 273 I N 2.704 123.270 120.570 -0.006 0.000 2.312 273 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 273 I C 1.028 177.142 176.117 -0.005 0.000 1.008 273 I CA -0.070 61.227 61.300 -0.006 0.000 1.226 273 I CB -0.035 37.958 38.000 -0.011 0.000 1.371 273 I HN 1.014 nan 8.210 nan 0.000 0.468 274 D N 0.000 120.400 120.400 -0.001 0.000 6.856 274 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 274 D CA 0.000 54.000 54.000 0.000 0.000 0.868 274 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683