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 2byr_1_A DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSPMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.311 176.300 0.017 0.000 2.045 -4 D CA 0.000 54.008 54.000 0.013 0.000 0.868 -4 D CB 0.000 40.805 40.800 0.009 0.000 0.688 -3 D N 2.571 122.979 120.400 0.014 0.000 2.242 -3 D HA -0.245 4.337 4.640 -0.097 0.000 0.190 -3 D C 1.334 177.656 176.300 0.038 0.000 1.012 -3 D CA 2.543 56.553 54.000 0.016 0.000 0.875 -3 D CB -0.412 40.389 40.800 0.003 0.000 0.922 -3 D HN 0.427 nan 8.370 nan 0.000 0.448 -2 D N 0.164 120.591 120.400 0.045 0.000 2.263 -2 D HA -0.216 4.366 4.640 -0.097 0.000 0.208 -2 D C 1.590 177.936 176.300 0.077 0.000 0.971 -2 D CA 0.939 54.987 54.000 0.080 0.000 0.867 -2 D CB -0.322 40.516 40.800 0.064 0.000 0.929 -2 D HN 0.379 nan 8.370 nan 0.000 0.492 -1 K N -0.314 120.114 120.400 0.047 0.000 2.097 -1 K HA -0.061 4.201 4.320 -0.097 0.000 0.205 -1 K C 2.243 178.866 176.600 0.037 0.000 1.050 -1 K CA 0.360 56.666 56.287 0.033 0.000 0.938 -1 K CB -0.072 32.441 32.500 0.021 0.000 0.718 -1 K HN 0.061 nan 8.250 nan 0.000 0.442 0 L N 0.968 122.220 121.223 0.048 0.000 2.046 0 L HA -0.204 4.077 4.340 -0.097 0.000 0.208 0 L C 2.343 179.269 176.870 0.094 0.000 1.077 0 L CA 1.771 56.642 54.840 0.051 0.000 0.747 0 L CB -0.467 41.615 42.059 0.039 0.000 0.896 0 L HN 0.306 nan 8.230 nan 0.000 0.432 1 H N -1.703 117.361 119.070 -0.011 0.000 2.357 1 H HA -0.121 4.377 4.556 -0.097 0.000 0.301 1 H C 2.309 177.630 175.328 -0.011 0.000 1.082 1 H CA 1.192 57.232 56.048 -0.012 0.000 1.342 1 H CB 0.351 30.106 29.762 -0.011 0.000 1.389 1 H HN 0.529 nan 8.280 nan 0.000 0.511 2 S N 0.046 115.714 115.700 -0.053 0.000 2.402 2 S HA -0.155 4.257 4.470 -0.097 0.000 0.229 2 S C 2.009 176.562 174.600 -0.079 0.000 1.021 2 S CA 0.914 59.046 58.200 -0.114 0.000 0.974 2 S CB -0.217 62.949 63.200 -0.056 0.000 0.800 2 S HN 0.506 nan 8.310 nan 0.000 0.484 3 Q N 1.174 120.952 119.800 -0.036 0.000 2.020 3 Q HA -0.047 4.235 4.340 -0.097 0.000 0.202 3 Q C 2.679 178.649 176.000 -0.049 0.000 0.982 3 Q CA 1.623 57.404 55.803 -0.037 0.000 0.838 3 Q CB -0.618 28.112 28.738 -0.013 0.000 0.899 3 Q HN 0.769 nan 8.270 nan 0.000 0.423 4 A N 1.404 124.214 122.820 -0.017 0.000 1.908 4 A HA -0.252 4.010 4.320 -0.097 0.000 0.218 4 A C 1.790 179.348 177.584 -0.044 0.000 1.181 4 A CA 1.729 53.764 52.037 -0.004 0.000 0.627 4 A CB -0.639 18.407 19.000 0.076 0.000 0.818 4 A HN 0.335 nan 8.150 nan 0.000 0.445 5 N N -0.374 118.269 118.700 -0.096 0.000 2.084 5 N HA -0.144 4.538 4.740 -0.097 0.000 0.190 5 N C 1.639 177.083 175.510 -0.110 0.000 1.030 5 N CA 1.640 54.631 53.050 -0.099 0.000 0.849 5 N CB -0.512 37.870 38.487 -0.175 0.000 1.012 5 N HN 0.434 nan 8.380 nan 0.000 0.423 6 L N 0.992 122.113 121.223 -0.169 0.000 2.056 6 L HA 0.051 4.333 4.340 -0.097 0.000 0.207 6 L C 2.192 178.867 176.870 -0.324 0.000 1.078 6 L CA 1.258 55.925 54.840 -0.288 0.000 0.749 6 L CB -0.537 41.390 42.059 -0.220 0.000 0.901 6 L HN 0.102 nan 8.230 nan 0.000 0.433 7 M N -0.926 118.556 119.600 -0.198 0.000 2.108 7 M HA -0.262 4.160 4.480 -0.097 0.000 0.261 7 M C 2.487 178.677 176.300 -0.183 0.000 1.066 7 M CA 2.046 57.245 55.300 -0.168 0.000 1.107 7 M CB -0.353 32.193 32.600 -0.091 0.000 1.356 7 M HN 0.233 nan 8.290 nan 0.000 0.406 8 R N 0.353 120.773 120.500 -0.133 0.000 2.075 8 R HA -0.164 4.118 4.340 -0.097 0.000 0.232 8 R C 2.108 178.318 176.300 -0.150 0.000 1.126 8 R CA 1.216 57.269 56.100 -0.077 0.000 0.963 8 R CB -0.318 29.991 30.300 0.016 0.000 0.858 8 R HN 0.255 nan 8.270 nan 0.000 0.435 9 L N 1.537 122.565 121.223 -0.325 0.000 2.012 9 L HA -0.169 4.113 4.340 -0.097 0.000 0.210 9 L C 1.685 178.043 176.870 -0.853 0.000 1.073 9 L CA 1.923 56.270 54.840 -0.822 0.000 0.748 9 L CB -0.350 40.952 42.059 -1.262 0.000 0.891 9 L HN 0.082 nan 8.230 nan 0.000 0.431 10 K N -1.100 118.805 120.400 -0.825 0.000 2.057 10 K HA -0.134 4.127 4.320 -0.097 0.000 0.206 10 K C 2.328 178.568 176.600 -0.600 0.000 1.050 10 K CA 1.399 57.140 56.287 -0.910 0.000 0.935 10 K CB -0.395 31.742 32.500 -0.605 0.000 0.715 10 K HN 0.411 nan 8.250 nan 0.000 0.439 11 S N 1.407 116.916 115.700 -0.317 0.000 2.359 11 S HA -0.201 4.211 4.470 -0.097 0.000 0.224 11 S C 1.488 176.005 174.600 -0.139 0.000 1.035 11 S CA 1.797 59.908 58.200 -0.148 0.000 1.018 11 S CB -0.314 62.833 63.200 -0.088 0.000 0.876 11 S HN 0.182 nan 8.310 nan 0.000 0.448 12 D N 1.212 121.507 120.400 -0.175 0.000 2.117 12 D HA -0.052 4.530 4.640 -0.097 0.000 0.197 12 D C 1.977 178.200 176.300 -0.130 0.000 0.987 12 D CA 1.139 55.078 54.000 -0.102 0.000 0.829 12 D CB -0.431 40.347 40.800 -0.037 0.000 0.961 12 D HN 0.415 nan 8.370 nan 0.000 0.460 13 L N -0.965 120.065 121.223 -0.322 0.000 2.109 13 L HA -0.025 4.256 4.340 -0.097 0.000 0.207 13 L C 2.085 178.940 176.870 -0.025 0.000 1.086 13 L CA 0.885 55.556 54.840 -0.282 0.000 0.760 13 L CB -0.255 41.448 42.059 -0.593 0.000 0.910 13 L HN 0.024 nan 8.230 nan 0.000 0.437 14 F N -1.442 118.510 119.950 0.003 0.000 2.694 14 F HA 0.113 4.584 4.527 -0.094 0.000 0.292 14 F C 1.818 177.633 175.800 0.025 0.000 1.121 14 F CA -0.009 58.008 58.000 0.028 0.000 1.352 14 F CB 0.241 39.250 39.000 0.015 0.000 1.107 14 F HN 0.056 nan 8.300 nan 0.000 0.597 15 N N -0.171 118.626 118.700 0.162 0.000 2.257 15 N HA 0.116 4.797 4.740 -0.097 0.000 0.200 15 N C 0.746 176.297 175.510 0.068 0.000 1.163 15 N CA -0.056 53.056 53.050 0.103 0.000 0.891 15 N CB 0.420 38.951 38.487 0.073 0.000 1.067 15 N HN -0.001 nan 8.380 nan 0.000 0.497 16 R N 0.644 121.176 120.500 0.053 0.000 2.791 16 R HA 0.370 4.652 4.340 -0.097 0.000 0.357 16 R C -1.147 175.186 176.300 0.055 0.000 1.173 16 R CA 0.043 56.168 56.100 0.042 0.000 1.060 16 R CB 0.761 31.075 30.300 0.024 0.000 1.406 16 R HN -0.108 nan 8.270 nan 0.000 0.580 17 S N 0.237 115.983 115.700 0.076 0.000 2.579 17 S HA 0.256 4.667 4.470 -0.097 0.000 0.290 17 S C -2.754 171.912 174.600 0.109 0.000 1.123 17 S CA -1.133 57.122 58.200 0.091 0.000 0.894 17 S CB 1.653 64.913 63.200 0.101 0.000 1.095 17 S HN 0.005 nan 8.310 nan 0.000 0.450 18 P HA 0.406 nan 4.420 nan 0.000 0.274 18 P C -0.541 176.838 177.300 0.132 0.000 1.231 18 P CA -0.680 62.480 63.100 0.099 0.000 0.790 18 P CB 0.304 32.049 31.700 0.075 0.000 0.951 19 M N 3.365 123.043 119.600 0.129 0.000 2.246 19 M HA 0.120 4.542 4.480 -0.097 0.000 0.350 19 M C -0.588 175.814 176.300 0.170 0.000 1.406 19 M CA -0.404 54.996 55.300 0.166 0.000 1.089 19 M CB -0.462 32.219 32.600 0.136 0.000 1.782 19 M HN 0.300 nan 8.290 nan 0.000 0.457 20 Y N 9.187 129.538 120.300 0.085 0.000 2.865 20 Y HA 0.128 4.619 4.550 -0.098 0.000 0.338 20 Y C -1.647 174.234 175.900 -0.033 0.000 1.269 20 Y CA -0.940 57.162 58.100 0.004 0.000 1.585 20 Y CB 0.175 38.624 38.460 -0.018 0.000 1.224 20 Y HN 0.658 nan 8.280 nan 0.000 0.554 21 P HA 0.196 nan 4.420 nan 0.000 0.249 21 P C 0.312 177.281 177.300 -0.553 0.000 1.241 21 P CA 1.122 64.010 63.100 -0.354 0.000 0.781 21 P CB -0.136 31.429 31.700 -0.224 0.000 1.088 22 G N 1.132 109.082 108.800 -1.416 0.000 2.712 22 G HA2 -0.099 3.803 3.960 -0.097 0.000 0.683 22 G HA3 -0.099 3.803 3.960 -0.097 0.000 0.683 22 G C -3.196 171.056 174.900 -1.080 0.000 1.320 22 G CA -0.779 43.507 45.100 -1.358 0.000 0.847 22 G HN 0.073 nan 8.290 nan 0.000 0.553 23 P HA 0.538 nan 4.420 nan 0.000 0.276 23 P C 0.263 177.439 177.300 -0.207 0.000 1.252 23 P CA 0.507 63.371 63.100 -0.394 0.000 0.802 23 P CB 1.401 32.858 31.700 -0.404 0.000 1.035 24 T N -3.644 110.849 114.554 -0.101 0.000 2.804 24 T HA 0.356 4.648 4.350 -0.097 0.000 0.290 24 T C 1.188 175.890 174.700 0.003 0.000 1.099 24 T CA -0.786 61.306 62.100 -0.013 0.000 1.011 24 T CB 1.276 70.131 68.868 -0.022 0.000 1.291 24 T HN 0.430 nan 8.240 nan 0.000 0.523 25 K N 0.172 120.586 120.400 0.023 0.000 2.103 25 K HA -0.135 4.127 4.320 -0.097 0.000 0.207 25 K C 0.888 177.456 176.600 -0.053 0.000 1.048 25 K CA 1.806 58.088 56.287 -0.009 0.000 0.930 25 K CB -0.420 32.062 32.500 -0.031 0.000 0.716 25 K HN 0.464 nan 8.250 nan 0.000 0.444 26 D N 0.891 121.267 120.400 -0.041 0.000 2.277 26 D HA -0.076 4.506 4.640 -0.097 0.000 0.208 26 D C -0.042 176.239 176.300 -0.031 0.000 0.962 26 D CA 1.072 55.046 54.000 -0.042 0.000 0.865 26 D CB 0.046 40.827 40.800 -0.032 0.000 0.939 26 D HN 0.353 nan 8.370 nan 0.000 0.510 27 D N 0.299 120.683 120.400 -0.027 0.000 2.656 27 D HA 0.151 4.733 4.640 -0.097 0.000 0.303 27 D C -2.620 173.666 176.300 -0.024 0.000 1.199 27 D CA -1.921 52.069 54.000 -0.016 0.000 0.797 27 D CB 1.168 41.967 40.800 -0.002 0.000 1.170 27 D HN -0.118 nan 8.370 nan 0.000 0.509 28 P HA 0.266 nan 4.420 nan 0.000 0.273 28 P C -0.877 176.411 177.300 -0.020 0.000 1.250 28 P CA -0.729 62.359 63.100 -0.019 0.000 0.793 28 P CB 1.266 32.974 31.700 0.012 0.000 1.011 29 L N 0.479 121.686 121.223 -0.027 0.000 2.410 29 L HA 0.443 4.725 4.340 -0.097 0.000 0.270 29 L C -0.609 176.284 176.870 0.038 0.000 0.983 29 L CA -0.132 54.703 54.840 -0.009 0.000 0.822 29 L CB 1.917 43.930 42.059 -0.077 0.000 1.285 29 L HN 0.245 nan 8.230 nan 0.000 0.409 30 T N 3.927 118.525 114.554 0.074 0.000 2.767 30 T HA 0.605 4.897 4.350 -0.097 0.000 0.288 30 T C -0.618 174.174 174.700 0.154 0.000 0.963 30 T CA -0.280 61.877 62.100 0.095 0.000 1.019 30 T CB 1.042 69.956 68.868 0.077 0.000 0.923 30 T HN 0.333 nan 8.240 nan 0.000 0.468 31 V N 4.279 124.284 119.914 0.151 0.000 2.409 31 V HA 0.376 4.438 4.120 -0.097 0.000 0.291 31 V C 0.402 176.581 176.094 0.142 0.000 1.020 31 V CA -0.779 61.641 62.300 0.201 0.000 0.848 31 V CB 1.778 33.703 31.823 0.169 0.000 0.990 31 V HN 0.921 nan 8.190 nan 0.000 0.430 32 T N 6.897 121.533 114.554 0.136 0.000 2.806 32 T HA 0.637 4.929 4.350 -0.097 0.000 0.290 32 T C -0.344 174.371 174.700 0.024 0.000 0.966 32 T CA -0.173 61.967 62.100 0.067 0.000 1.060 32 T CB 0.708 69.604 68.868 0.046 0.000 0.927 32 T HN 0.340 nan 8.240 nan 0.000 0.485 33 L N 2.518 123.719 121.223 -0.036 0.000 2.365 33 L HA 0.785 5.066 4.340 -0.097 0.000 0.273 33 L C 0.387 177.113 176.870 -0.240 0.000 1.000 33 L CA -0.712 54.023 54.840 -0.176 0.000 0.819 33 L CB 1.996 43.944 42.059 -0.185 0.000 1.284 33 L HN 0.798 nan 8.230 nan 0.000 0.418 34 G N 1.930 110.492 108.800 -0.397 0.000 2.667 34 G HA2 0.698 4.600 3.960 -0.097 0.000 0.298 34 G HA3 0.698 4.600 3.960 -0.097 0.000 0.298 34 G C -1.743 172.824 174.900 -0.554 0.000 1.377 34 G CA -0.323 44.588 45.100 -0.316 0.000 0.964 34 G HN 0.231 nan 8.290 nan 0.000 0.493 35 F N 0.274 120.179 119.950 -0.076 0.000 2.508 35 F HA 0.673 5.138 4.527 -0.102 0.000 0.325 35 F C 0.534 176.323 175.800 -0.018 0.000 1.090 35 F CA -0.573 57.384 58.000 -0.071 0.000 0.945 35 F CB 3.082 41.966 39.000 -0.195 0.000 1.156 35 F HN 0.260 nan 8.300 nan 0.000 0.463 36 T N 3.878 118.555 114.554 0.204 0.000 2.848 36 T HA 0.537 4.829 4.350 -0.097 0.000 0.285 36 T C -1.188 173.550 174.700 0.063 0.000 0.995 36 T CA -0.463 61.690 62.100 0.088 0.000 0.970 36 T CB 1.358 70.242 68.868 0.027 0.000 0.976 36 T HN 0.268 nan 8.240 nan 0.000 0.441 37 L N 3.526 124.787 121.223 0.063 0.000 2.287 37 L HA 0.448 4.729 4.340 -0.097 0.000 0.287 37 L C 0.915 177.865 176.870 0.134 0.000 1.022 37 L CA -0.087 54.835 54.840 0.136 0.000 0.814 37 L CB 1.757 43.912 42.059 0.159 0.000 1.217 37 L HN 0.571 nan 8.230 nan 0.000 0.420 38 Q N 1.082 120.888 119.800 0.011 0.000 2.200 38 Q HA 0.222 4.504 4.340 -0.097 0.000 0.197 38 Q C -0.515 175.320 176.000 -0.276 0.000 0.953 38 Q CA 0.776 56.498 55.803 -0.137 0.000 0.851 38 Q CB 0.497 29.110 28.738 -0.209 0.000 0.938 38 Q HN 0.575 nan 8.270 nan 0.000 0.488 39 D N -1.478 118.863 120.400 -0.098 0.000 2.878 39 D HA 0.254 4.836 4.640 -0.097 0.000 0.211 39 D C -1.491 174.886 176.300 0.128 0.000 1.271 39 D CA -0.275 53.638 54.000 -0.146 0.000 0.845 39 D CB 1.248 41.974 40.800 -0.123 0.000 1.679 39 D HN -0.033 nan 8.370 nan 0.000 0.536 40 I N 3.968 124.683 120.570 0.242 0.000 2.301 40 I HA 0.140 4.252 4.170 -0.097 0.000 0.292 40 I C 1.401 177.633 176.117 0.192 0.000 1.046 40 I CA -0.456 60.921 61.300 0.128 0.000 1.282 40 I CB 1.524 39.483 38.000 -0.069 0.000 1.409 40 I HN 0.288 nan 8.210 nan 0.000 0.484 41 V N 5.476 125.458 119.914 0.114 0.000 2.379 41 V HA 0.021 4.083 4.120 -0.097 0.000 0.243 41 V C 0.854 177.060 176.094 0.186 0.000 1.035 41 V CA 1.234 63.614 62.300 0.133 0.000 1.035 41 V CB -0.293 31.572 31.823 0.070 0.000 0.673 41 V HN 0.638 nan 8.190 nan 0.000 0.457 42 K N -0.285 120.174 120.400 0.098 0.000 2.525 42 K HA 0.662 4.924 4.320 -0.097 0.000 0.254 42 K C -1.624 174.939 176.600 -0.063 0.000 0.934 42 K CA -0.344 55.999 56.287 0.092 0.000 0.802 42 K CB 2.258 34.785 32.500 0.044 0.000 1.295 42 K HN 0.175 nan 8.250 nan 0.000 0.433 43 A N 3.200 126.003 122.820 -0.029 0.000 2.323 43 A HA 0.270 4.532 4.320 -0.097 0.000 0.305 43 A C -1.275 176.312 177.584 0.005 0.000 1.275 43 A CA -0.559 51.417 52.037 -0.101 0.000 0.804 43 A CB 0.792 19.679 19.000 -0.190 0.000 1.152 43 A HN 0.624 nan 8.150 nan 0.000 0.487 44 D N 2.718 123.098 120.400 -0.034 0.000 2.443 44 D HA 0.242 4.824 4.640 -0.097 0.000 0.221 44 D C 1.197 177.487 176.300 -0.018 0.000 1.097 44 D CA 0.268 54.260 54.000 -0.012 0.000 0.865 44 D CB 1.046 41.829 40.800 -0.027 0.000 1.034 44 D HN 0.404 nan 8.370 nan 0.000 0.511 45 S N 1.256 116.958 115.700 0.003 0.000 2.603 45 S HA -0.103 4.308 4.470 -0.097 0.000 0.220 45 S C 1.726 176.323 174.600 -0.004 0.000 0.967 45 S CA 0.504 58.703 58.200 -0.002 0.000 0.920 45 S CB -0.099 63.107 63.200 0.009 0.000 0.773 45 S HN 0.349 nan 8.310 nan 0.000 0.529 46 S N 1.914 117.612 115.700 -0.003 0.000 2.425 46 S HA -0.051 4.361 4.470 -0.097 0.000 0.225 46 S C 1.724 176.318 174.600 -0.010 0.000 1.024 46 S CA 0.935 59.133 58.200 -0.004 0.000 0.951 46 S CB -0.845 62.355 63.200 0.000 0.000 0.796 46 S HN 0.705 nan 8.310 nan 0.000 0.498 47 T N -2.207 112.337 114.554 -0.018 0.000 3.040 47 T HA 0.303 4.595 4.350 -0.097 0.000 0.266 47 T C 0.086 174.765 174.700 -0.035 0.000 1.005 47 T CA -0.162 61.925 62.100 -0.023 0.000 0.906 47 T CB -0.424 68.429 68.868 -0.025 0.000 1.082 47 T HN 0.242 nan 8.240 nan 0.000 0.531 48 N N 2.120 120.795 118.700 -0.042 0.000 2.714 48 N HA -0.130 4.552 4.740 -0.097 0.000 0.253 48 N C -0.927 174.520 175.510 -0.104 0.000 1.024 48 N CA 0.803 53.818 53.050 -0.059 0.000 0.726 48 N CB -1.311 37.153 38.487 -0.038 0.000 0.908 48 N HN 0.754 nan 8.380 nan 0.000 0.542 49 E N -0.654 119.467 120.200 -0.132 0.000 2.222 49 E HA 0.650 4.942 4.350 -0.097 0.000 0.267 49 E C -0.582 175.846 176.600 -0.287 0.000 0.884 49 E CA -0.869 55.404 56.400 -0.211 0.000 0.764 49 E CB 2.288 31.909 29.700 -0.132 0.000 1.169 49 E HN -0.036 nan 8.360 nan 0.000 0.413 50 V N 2.575 122.167 119.914 -0.537 0.000 2.604 50 V HA 0.281 4.343 4.120 -0.097 0.000 0.305 50 V C -0.999 174.834 176.094 -0.436 0.000 1.043 50 V CA -0.931 61.049 62.300 -0.534 0.000 0.888 50 V CB 2.113 33.511 31.823 -0.708 0.000 0.995 50 V HN 0.636 nan 8.190 nan 0.000 0.429 51 D N 3.898 124.188 120.400 -0.184 0.000 2.233 51 D HA 0.622 5.204 4.640 -0.097 0.000 0.240 51 D C -0.644 175.694 176.300 0.063 0.000 1.074 51 D CA -0.016 53.975 54.000 -0.015 0.000 0.838 51 D CB 2.130 42.934 40.800 0.007 0.000 1.124 51 D HN 0.321 nan 8.370 nan 0.000 0.475 52 L N 1.985 123.326 121.223 0.197 0.000 2.386 52 L HA 0.527 4.809 4.340 -0.097 0.000 0.271 52 L C -1.252 175.791 176.870 0.288 0.000 0.993 52 L CA -0.912 54.077 54.840 0.248 0.000 0.819 52 L CB 1.986 44.247 42.059 0.337 0.000 1.294 52 L HN 0.069 nan 8.230 nan 0.000 0.414 53 V N 4.501 124.547 119.914 0.221 0.000 2.417 53 V HA 0.552 4.614 4.120 -0.097 0.000 0.291 53 V C -1.090 175.125 176.094 0.201 0.000 1.024 53 V CA -0.467 61.923 62.300 0.150 0.000 0.861 53 V CB 1.363 33.208 31.823 0.036 0.000 0.985 53 V HN 0.702 nan 8.190 nan 0.000 0.436 54 Y N 2.676 123.007 120.300 0.050 0.000 2.624 54 Y HA 0.694 5.178 4.550 -0.109 0.000 0.334 54 Y C -1.734 174.271 175.900 0.175 0.000 1.155 54 Y CA -1.753 56.363 58.100 0.027 0.000 1.046 54 Y CB 1.195 39.700 38.460 0.075 0.000 1.316 54 Y HN 0.510 nan 8.280 nan 0.000 0.457 55 Y N 1.441 121.783 120.300 0.071 0.000 2.330 55 Y HA 0.361 4.850 4.550 -0.100 0.000 0.336 55 Y C 0.029 175.958 175.900 0.048 0.000 1.036 55 Y CA -1.022 57.047 58.100 -0.052 0.000 1.125 55 Y CB 1.845 40.273 38.460 -0.054 0.000 1.194 55 Y HN 0.689 nan 8.280 nan 0.000 0.469 56 E N 4.514 124.750 120.200 0.059 0.000 2.101 56 E HA 0.090 4.382 4.350 -0.097 0.000 0.260 56 E C -1.063 175.391 176.600 -0.243 0.000 0.897 56 E CA -0.628 55.685 56.400 -0.144 0.000 0.744 56 E CB 0.938 30.607 29.700 -0.051 0.000 1.140 56 E HN 0.658 nan 8.360 nan 0.000 0.419 57 Q N 3.991 123.639 119.800 -0.253 0.000 2.295 57 Q HA 0.113 4.395 4.340 -0.097 0.000 0.259 57 Q C -0.955 174.960 176.000 -0.141 0.000 0.976 57 Q CA -0.038 55.663 55.803 -0.171 0.000 0.923 57 Q CB 0.859 29.529 28.738 -0.113 0.000 1.185 57 Q HN 0.560 nan 8.270 nan 0.000 0.410 58 Q N 3.744 123.528 119.800 -0.027 0.000 2.330 58 Q HA 0.494 4.775 4.340 -0.097 0.000 0.269 58 Q C -1.146 174.985 176.000 0.218 0.000 1.022 58 Q CA -0.491 55.407 55.803 0.158 0.000 0.796 58 Q CB 2.263 31.212 28.738 0.351 0.000 1.271 58 Q HN 0.464 nan 8.270 nan 0.000 0.450 59 R N 2.143 122.777 120.500 0.223 0.000 2.621 59 R HA 0.624 4.906 4.340 -0.097 0.000 0.292 59 R C -1.398 175.095 176.300 0.321 0.000 0.969 59 R CA -0.586 55.574 56.100 0.099 0.000 0.887 59 R CB 1.602 31.895 30.300 -0.011 0.000 1.180 59 R HN 0.694 nan 8.270 nan 0.000 0.450 60 W N 0.983 122.305 121.300 0.037 0.000 2.961 60 W HA 0.603 5.207 4.660 -0.094 0.000 0.368 60 W C -1.738 174.774 176.519 -0.012 0.000 1.213 60 W CA -1.094 56.271 57.345 0.035 0.000 1.173 60 W CB 1.089 30.614 29.460 0.109 0.000 1.487 60 W HN 0.285 nan 8.180 nan 0.000 0.585 61 K N 1.677 122.172 120.400 0.158 0.000 2.535 61 K HA 0.626 4.888 4.320 -0.097 0.000 0.250 61 K C -2.031 174.579 176.600 0.017 0.000 0.948 61 K CA -0.591 55.684 56.287 -0.019 0.000 0.796 61 K CB 1.643 34.112 32.500 -0.053 0.000 1.216 61 K HN 0.738 nan 8.250 nan 0.000 0.432 62 L N 3.931 125.124 121.223 -0.050 0.000 2.365 62 L HA 0.354 4.636 4.340 -0.097 0.000 0.273 62 L C 0.828 177.646 176.870 -0.087 0.000 1.000 62 L CA -1.002 53.765 54.840 -0.122 0.000 0.819 62 L CB 1.762 43.696 42.059 -0.209 0.000 1.284 62 L HN 0.708 nan 8.230 nan 0.000 0.418 63 N N 0.562 119.217 118.700 -0.075 0.000 2.223 63 N HA -0.144 4.538 4.740 -0.097 0.000 0.185 63 N C 1.712 177.224 175.510 0.003 0.000 1.016 63 N CA 1.569 54.600 53.050 -0.031 0.000 0.863 63 N CB 0.040 38.518 38.487 -0.014 0.000 0.983 63 N HN 0.708 nan 8.380 nan 0.000 0.429 64 S N -0.201 115.498 115.700 -0.001 0.000 2.555 64 S HA 0.056 4.468 4.470 -0.097 0.000 0.230 64 S C 1.553 176.213 174.600 0.101 0.000 0.978 64 S CA 0.364 58.598 58.200 0.057 0.000 0.934 64 S CB -0.221 63.023 63.200 0.073 0.000 0.766 64 S HN 0.240 nan 8.310 nan 0.000 0.533 65 L N 0.311 121.589 121.223 0.092 0.000 2.700 65 L HA 0.405 4.687 4.340 -0.097 0.000 0.234 65 L C 0.446 177.452 176.870 0.227 0.000 1.156 65 L CA -0.166 54.784 54.840 0.183 0.000 0.946 65 L CB -0.158 41.993 42.059 0.154 0.000 1.216 65 L HN 0.270 nan 8.230 nan 0.000 0.493 66 M N 0.428 120.103 119.600 0.124 0.000 2.233 66 M HA 0.220 4.641 4.480 -0.097 0.000 0.350 66 M C -0.686 175.768 176.300 0.255 0.000 1.176 66 M CA 0.158 55.491 55.300 0.056 0.000 1.150 66 M CB 0.774 33.372 32.600 -0.003 0.000 1.530 66 M HN 0.137 nan 8.290 nan 0.000 0.459 67 W N 1.252 122.589 121.300 0.062 0.000 3.075 67 W HA 0.523 5.125 4.660 -0.098 0.000 0.334 67 W C -1.788 174.819 176.519 0.146 0.000 1.243 67 W CA -1.042 56.358 57.345 0.092 0.000 1.170 67 W CB 0.490 29.929 29.460 -0.035 0.000 1.452 67 W HN 0.412 nan 8.180 nan 0.000 0.572 68 D N 2.294 122.916 120.400 0.369 0.000 2.347 68 D HA 0.336 4.918 4.640 -0.097 0.000 0.235 68 D C -1.495 175.046 176.300 0.402 0.000 1.149 68 D CA -2.490 51.639 54.000 0.215 0.000 0.850 68 D CB 1.926 42.824 40.800 0.163 0.000 1.061 68 D HN 0.051 nan 8.370 nan 0.000 0.487 69 P HA -0.140 nan 4.420 nan 0.000 0.216 69 P C 0.693 178.117 177.300 0.207 0.000 1.150 69 P CA 1.272 64.534 63.100 0.271 0.000 0.843 69 P CB 0.150 31.824 31.700 -0.043 0.000 0.787 70 N N -0.535 118.223 118.700 0.098 0.000 2.205 70 N HA -0.179 4.503 4.740 -0.097 0.000 0.186 70 N C 1.519 177.044 175.510 0.025 0.000 1.015 70 N CA 0.801 53.880 53.050 0.048 0.000 0.862 70 N CB -0.352 38.145 38.487 0.018 0.000 0.986 70 N HN 0.325 nan 8.380 nan 0.000 0.429 71 E N -0.622 119.600 120.200 0.035 0.000 2.418 71 E HA -0.084 4.208 4.350 -0.097 0.000 0.197 71 E C -0.247 176.086 176.600 -0.443 0.000 1.026 71 E CA 0.652 56.930 56.400 -0.203 0.000 0.862 71 E CB 0.270 29.808 29.700 -0.270 0.000 0.799 71 E HN 0.501 nan 8.360 nan 0.000 0.518 72 Y N -0.814 119.493 120.300 0.012 0.000 2.614 72 Y HA 0.295 4.787 4.550 -0.096 0.000 0.296 72 Y C 0.780 176.628 175.900 -0.087 0.000 0.942 72 Y CA -0.254 57.804 58.100 -0.069 0.000 1.111 72 Y CB 1.259 39.641 38.460 -0.130 0.000 1.182 72 Y HN 0.002 nan 8.280 nan 0.000 0.624 73 G N 1.196 109.993 108.800 -0.004 0.000 2.198 73 G HA2 -0.379 3.522 3.960 -0.097 0.000 0.260 73 G HA3 -0.379 3.522 3.960 -0.097 0.000 0.260 73 G C 0.390 175.297 174.900 0.012 0.000 1.025 73 G CA 0.506 45.572 45.100 -0.057 0.000 0.769 73 G HN 0.572 nan 8.290 nan 0.000 0.507 74 N N -1.938 116.802 118.700 0.067 0.000 2.776 74 N HA -0.174 4.508 4.740 -0.097 0.000 0.250 74 N C 0.516 176.089 175.510 0.105 0.000 1.112 74 N CA 1.461 54.553 53.050 0.069 0.000 0.733 74 N CB -1.410 37.094 38.487 0.028 0.000 1.097 74 N HN 0.762 nan 8.380 nan 0.000 0.558 75 I N 1.135 121.809 120.570 0.172 0.000 2.533 75 I HA -0.006 4.106 4.170 -0.097 0.000 0.284 75 I C 1.878 178.246 176.117 0.419 0.000 1.109 75 I CA 0.540 61.977 61.300 0.227 0.000 1.412 75 I CB 0.815 38.900 38.000 0.142 0.000 1.396 75 I HN 0.188 nan 8.210 nan 0.000 0.543 76 T N -0.034 114.717 114.554 0.329 0.000 2.990 76 T HA 0.187 4.479 4.350 -0.097 0.000 0.250 76 T C -0.022 174.941 174.700 0.437 0.000 1.041 76 T CA -0.132 62.157 62.100 0.315 0.000 1.010 76 T CB 0.020 68.980 68.868 0.154 0.000 1.003 76 T HN 0.688 nan 8.240 nan 0.000 0.499 77 D N 0.723 121.384 120.400 0.434 0.000 2.665 77 D HA 0.560 5.142 4.640 -0.097 0.000 0.287 77 D C -0.897 175.617 176.300 0.357 0.000 1.266 77 D CA -1.186 53.037 54.000 0.371 0.000 0.830 77 D CB 0.734 41.602 40.800 0.113 0.000 1.356 77 D HN 0.323 nan 8.370 nan 0.000 0.437 78 F N -2.699 117.340 119.950 0.147 0.000 2.711 78 F HA 0.826 5.295 4.527 -0.097 0.000 0.313 78 F C -1.107 174.721 175.800 0.047 0.000 1.141 78 F CA -1.256 56.770 58.000 0.043 0.000 0.941 78 F CB 1.194 40.159 39.000 -0.058 0.000 1.349 78 F HN 0.180 nan 8.300 nan 0.000 0.464 79 R N 0.560 121.213 120.500 0.255 0.000 2.474 79 R HA 0.785 5.067 4.340 -0.097 0.000 0.295 79 R C -0.888 175.595 176.300 0.305 0.000 0.980 79 R CA -0.607 55.586 56.100 0.156 0.000 0.934 79 R CB 1.702 32.065 30.300 0.103 0.000 1.101 79 R HN 0.909 nan 8.270 nan 0.000 0.469 80 T N -0.032 114.644 114.554 0.202 0.000 2.942 80 T HA 0.251 4.543 4.350 -0.097 0.000 0.327 80 T C -0.995 173.751 174.700 0.078 0.000 1.360 80 T CA -0.572 61.666 62.100 0.230 0.000 1.055 80 T CB 1.111 70.271 68.868 0.487 0.000 1.261 80 T HN 0.526 nan 8.240 nan 0.000 0.485 81 S N 2.274 117.996 115.700 0.036 0.000 2.552 81 S HA 0.320 4.732 4.470 -0.097 0.000 0.289 81 S C 1.740 176.281 174.600 -0.099 0.000 1.304 81 S CA 0.326 58.511 58.200 -0.024 0.000 1.063 81 S CB 0.252 63.434 63.200 -0.030 0.000 0.848 81 S HN 0.946 nan 8.310 nan 0.000 0.499 82 A N 4.789 127.518 122.820 -0.151 0.000 2.076 82 A HA 0.093 4.355 4.320 -0.097 0.000 0.220 82 A C 2.291 179.733 177.584 -0.238 0.000 1.160 82 A CA 1.697 53.547 52.037 -0.312 0.000 0.653 82 A CB -1.156 17.504 19.000 -0.566 0.000 0.801 82 A HN 1.312 nan 8.150 nan 0.000 0.455 83 A N -0.285 122.437 122.820 -0.164 0.000 2.168 83 A HA -0.046 4.216 4.320 -0.097 0.000 0.215 83 A C 1.372 178.856 177.584 -0.166 0.000 1.152 83 A CA 1.376 53.332 52.037 -0.136 0.000 0.716 83 A CB -0.308 18.637 19.000 -0.091 0.000 0.794 83 A HN 0.432 nan 8.150 nan 0.000 0.465 84 D N -0.160 120.092 120.400 -0.246 0.000 2.347 84 D HA 0.107 4.689 4.640 -0.097 0.000 0.215 84 D C 0.846 176.844 176.300 -0.503 0.000 0.976 84 D CA 0.767 54.486 54.000 -0.469 0.000 0.884 84 D CB -0.004 40.347 40.800 -0.748 0.000 0.915 84 D HN 0.742 nan 8.370 nan 0.000 0.526 85 I N -4.662 115.771 120.570 -0.227 0.000 3.042 85 I HA 0.487 4.599 4.170 -0.097 0.000 0.310 85 I C -0.800 175.395 176.117 0.130 0.000 1.117 85 I CA -1.512 59.786 61.300 -0.003 0.000 1.003 85 I CB 1.841 39.900 38.000 0.099 0.000 1.228 85 I HN -0.245 nan 8.210 nan 0.000 0.443 86 W N 3.906 125.279 121.300 0.120 0.000 2.181 86 W HA 0.512 5.119 4.660 -0.088 0.000 0.335 86 W C -0.335 176.225 176.519 0.069 0.000 1.310 86 W CA 0.756 58.175 57.345 0.124 0.000 1.226 86 W CB 0.909 30.547 29.460 0.295 0.000 1.155 86 W HN 0.773 nan 8.180 nan 0.000 0.565 87 T N 4.624 118.645 114.554 -0.889 0.000 2.906 87 T HA 0.573 4.865 4.350 -0.097 0.000 0.295 87 T C -2.640 170.991 174.700 -1.783 0.000 1.061 87 T CA -2.148 59.316 62.100 -1.060 0.000 1.000 87 T CB 1.710 70.270 68.868 -0.514 0.000 1.103 87 T HN 0.310 nan 8.240 nan 0.000 0.486 88 P HA 0.246 nan 4.420 nan 0.000 0.274 88 P C -0.359 176.720 177.300 -0.368 0.000 1.231 88 P CA -0.232 62.309 63.100 -0.932 0.000 0.790 88 P CB 0.555 31.963 31.700 -0.487 0.000 0.951 89 D N 1.621 121.969 120.400 -0.087 0.000 3.060 89 D HA 0.066 4.648 4.640 -0.097 0.000 0.245 89 D C 0.166 176.557 176.300 0.151 0.000 1.274 89 D CA -0.276 53.758 54.000 0.057 0.000 0.864 89 D CB -0.576 40.327 40.800 0.172 0.000 1.073 89 D HN 0.054 nan 8.370 nan 0.000 0.473 90 I N 1.157 121.793 120.570 0.111 0.000 2.556 90 I HA 0.151 4.263 4.170 -0.097 0.000 0.284 90 I C 0.557 176.788 176.117 0.189 0.000 1.114 90 I CA 0.121 61.522 61.300 0.169 0.000 1.418 90 I CB 0.491 38.579 38.000 0.146 0.000 1.394 90 I HN -0.008 nan 8.210 nan 0.000 0.552 91 T N 4.765 119.427 114.554 0.181 0.000 2.912 91 T HA 0.592 4.884 4.350 -0.097 0.000 0.299 91 T C -0.083 174.551 174.700 -0.111 0.000 1.052 91 T CA -0.636 61.532 62.100 0.113 0.000 0.996 91 T CB 1.957 70.950 68.868 0.209 0.000 1.070 91 T HN 0.682 nan 8.240 nan 0.000 0.465 92 A N 1.778 124.492 122.820 -0.177 0.000 2.451 92 A HA 0.421 4.683 4.320 -0.097 0.000 0.266 92 A C 0.266 177.685 177.584 -0.276 0.000 1.119 92 A CA -0.101 51.532 52.037 -0.672 0.000 0.786 92 A CB -0.216 18.442 19.000 -0.571 0.000 1.061 92 A HN 0.896 nan 8.150 nan 0.000 0.503 93 Y N 1.796 121.981 120.300 -0.193 0.000 2.516 93 Y HA -0.025 4.455 4.550 -0.117 0.000 0.291 93 Y C 2.038 177.943 175.900 0.008 0.000 1.131 93 Y CA 1.073 59.189 58.100 0.027 0.000 1.281 93 Y CB -0.044 38.452 38.460 0.060 0.000 1.013 93 Y HN 0.713 nan 8.280 nan 0.000 0.554 94 S N -1.302 114.434 115.700 0.060 0.000 2.624 94 S HA 0.224 4.636 4.470 -0.097 0.000 0.246 94 S C 0.337 174.992 174.600 0.091 0.000 1.072 94 S CA -0.449 57.800 58.200 0.082 0.000 1.045 94 S CB -0.628 62.621 63.200 0.082 0.000 0.851 94 S HN 0.182 nan 8.310 nan 0.000 0.480 95 S N 1.444 117.176 115.700 0.054 0.000 2.579 95 S HA 0.311 4.723 4.470 -0.097 0.000 0.275 95 S C 1.031 175.668 174.600 0.061 0.000 1.345 95 S CA 0.321 58.567 58.200 0.077 0.000 1.031 95 S CB 0.914 64.138 63.200 0.040 0.000 0.892 95 S HN 0.592 nan 8.310 nan 0.000 0.529 96 T N -0.628 113.961 114.554 0.057 0.000 2.985 96 T HA 0.358 4.650 4.350 -0.097 0.000 0.254 96 T C 0.479 175.188 174.700 0.015 0.000 1.021 96 T CA -0.506 61.610 62.100 0.027 0.000 0.957 96 T CB -0.117 68.757 68.868 0.010 0.000 1.047 96 T HN 0.705 nan 8.240 nan 0.000 0.511 97 R N 1.012 121.526 120.500 0.023 0.000 2.808 97 R HA 0.560 4.842 4.340 -0.097 0.000 0.272 97 R C -3.209 173.099 176.300 0.014 0.000 0.995 97 R CA -2.257 53.851 56.100 0.014 0.000 0.917 97 R CB 0.702 31.012 30.300 0.017 0.000 1.217 97 R HN 0.028 nan 8.270 nan 0.000 0.471 98 P HA 0.018 nan 4.420 nan 0.000 0.265 98 P C -0.318 176.993 177.300 0.019 0.000 1.193 98 P CA -0.254 62.845 63.100 -0.003 0.000 0.765 98 P CB 0.445 32.138 31.700 -0.012 0.000 0.823 99 V N 4.191 124.123 119.914 0.029 0.000 2.673 99 V HA -0.046 4.015 4.120 -0.097 0.000 0.303 99 V C 0.733 176.843 176.094 0.028 0.000 1.046 99 V CA 0.497 62.828 62.300 0.052 0.000 1.126 99 V CB -0.099 31.768 31.823 0.074 0.000 0.934 99 V HN 0.502 nan 8.190 nan 0.000 0.487 100 Q N 2.940 122.754 119.800 0.024 0.000 2.325 100 Q HA 0.494 4.776 4.340 -0.097 0.000 0.262 100 Q C -0.555 175.438 176.000 -0.012 0.000 0.968 100 Q CA -0.584 55.222 55.803 0.006 0.000 0.877 100 Q CB 2.171 30.914 28.738 0.009 0.000 1.253 100 Q HN 0.763 nan 8.270 nan 0.000 0.448 101 V N 2.333 122.238 119.914 -0.016 0.000 2.546 101 V HA 0.292 4.353 4.120 -0.097 0.000 0.284 101 V C 0.194 176.267 176.094 -0.035 0.000 1.050 101 V CA -0.074 62.206 62.300 -0.033 0.000 0.981 101 V CB 0.539 32.352 31.823 -0.016 0.000 0.990 101 V HN 0.880 nan 8.190 nan 0.000 0.474 102 L N 4.127 125.318 121.223 -0.054 0.000 2.638 102 L HA 0.301 4.583 4.340 -0.097 0.000 0.232 102 L C 1.089 177.926 176.870 -0.055 0.000 1.099 102 L CA 0.469 55.282 54.840 -0.045 0.000 0.883 102 L CB 0.289 42.326 42.059 -0.036 0.000 1.136 102 L HN 0.909 nan 8.230 nan 0.000 0.492 103 S N -0.873 114.780 115.700 -0.078 0.000 2.607 103 S HA 0.645 5.057 4.470 -0.097 0.000 0.303 103 S C -2.749 171.824 174.600 -0.045 0.000 1.086 103 S CA -1.650 56.497 58.200 -0.089 0.000 0.995 103 S CB 1.456 64.554 63.200 -0.169 0.000 1.084 103 S HN -0.212 nan 8.310 nan 0.000 0.507 104 P HA 0.139 nan 4.420 nan 0.000 0.266 104 P C -0.892 176.442 177.300 0.057 0.000 1.195 104 P CA 0.015 63.120 63.100 0.008 0.000 0.768 104 P CB 0.180 31.881 31.700 0.002 0.000 0.838 105 Q N 2.760 122.618 119.800 0.097 0.000 2.571 105 Q HA 0.444 4.726 4.340 -0.097 0.000 0.222 105 Q C -0.165 175.930 176.000 0.158 0.000 1.167 105 Q CA 0.122 56.058 55.803 0.222 0.000 0.966 105 Q CB -0.050 28.800 28.738 0.188 0.000 1.274 105 Q HN 0.475 nan 8.270 nan 0.000 0.552 106 I N 0.575 121.272 120.570 0.211 0.000 2.619 106 I HA 0.682 4.794 4.170 -0.097 0.000 0.292 106 I C -0.537 175.685 176.117 0.173 0.000 1.100 106 I CA -1.027 60.340 61.300 0.111 0.000 1.043 106 I CB 2.194 40.236 38.000 0.069 0.000 1.239 106 I HN 0.326 nan 8.210 nan 0.000 0.420 107 A N 5.251 128.112 122.820 0.069 0.000 2.346 107 A HA 0.917 5.179 4.320 -0.097 0.000 0.313 107 A C -1.076 176.486 177.584 -0.036 0.000 1.140 107 A CA -0.605 51.464 52.037 0.054 0.000 0.826 107 A CB 1.754 20.711 19.000 -0.072 0.000 1.332 107 A HN 0.394 nan 8.150 nan 0.000 0.457 108 V N 1.070 120.925 119.914 -0.098 0.000 2.409 108 V HA 0.455 4.517 4.120 -0.097 0.000 0.291 108 V C -0.553 175.376 176.094 -0.276 0.000 1.020 108 V CA -0.441 61.760 62.300 -0.165 0.000 0.848 108 V CB 1.306 33.063 31.823 -0.110 0.000 0.990 108 V HN 0.626 nan 8.190 nan 0.000 0.430 109 V N 3.976 123.626 119.914 -0.441 0.000 2.483 109 V HA 0.582 4.644 4.120 -0.097 0.000 0.295 109 V C 0.306 176.235 176.094 -0.276 0.000 1.035 109 V CA -0.263 61.769 62.300 -0.446 0.000 0.896 109 V CB 2.011 33.428 31.823 -0.676 0.000 0.986 109 V HN 0.916 nan 8.190 nan 0.000 0.447 110 T N 2.025 116.445 114.554 -0.223 0.000 2.918 110 T HA 0.321 4.613 4.350 -0.097 0.000 0.286 110 T C 1.035 175.352 174.700 -0.638 0.000 1.026 110 T CA -0.129 61.811 62.100 -0.267 0.000 1.031 110 T CB 1.280 69.965 68.868 -0.305 0.000 1.046 110 T HN 0.995 nan 8.240 nan 0.000 0.479 111 H N 0.796 119.269 119.070 -0.996 0.000 2.457 111 H HA -0.092 4.406 4.556 -0.096 0.000 0.297 111 H C 1.414 176.196 175.328 -0.910 0.000 1.092 111 H CA 1.887 56.848 56.048 -1.811 0.000 1.309 111 H CB -0.192 28.681 29.762 -1.481 0.000 1.382 111 H HN 0.553 nan 8.280 nan 0.000 0.535 112 D N -0.190 119.598 120.400 -1.020 0.000 2.378 112 D HA 0.034 4.616 4.640 -0.097 0.000 0.227 112 D C 1.712 177.802 176.300 -0.350 0.000 1.012 112 D CA 0.719 54.383 54.000 -0.561 0.000 0.905 112 D CB -0.514 39.979 40.800 -0.513 0.000 0.895 112 D HN 0.704 nan 8.370 nan 0.000 0.532 113 G N 0.029 108.620 108.800 -0.348 0.000 2.175 113 G HA2 -0.258 3.644 3.960 -0.097 0.000 0.244 113 G HA3 -0.258 3.644 3.960 -0.097 0.000 0.244 113 G C 0.272 175.042 174.900 -0.217 0.000 0.982 113 G CA 0.253 45.237 45.100 -0.192 0.000 0.641 113 G HN 0.750 nan 8.290 nan 0.000 0.527 114 S N -0.520 115.010 115.700 -0.283 0.000 2.565 114 S HA 0.735 5.147 4.470 -0.097 0.000 0.274 114 S C 0.028 174.390 174.600 -0.397 0.000 1.309 114 S CA -0.352 57.659 58.200 -0.315 0.000 1.043 114 S CB 2.778 65.816 63.200 -0.271 0.000 0.939 114 S HN 1.005 nan 8.310 nan 0.000 0.504 115 V N 3.896 123.438 119.914 -0.619 0.000 2.680 115 V HA 0.523 4.585 4.120 -0.097 0.000 0.309 115 V C -0.326 175.350 176.094 -0.696 0.000 1.052 115 V CA -0.722 61.133 62.300 -0.742 0.000 0.908 115 V CB 1.862 32.956 31.823 -1.216 0.000 1.001 115 V HN 0.893 nan 8.190 nan 0.000 0.431 116 M N 4.938 124.287 119.600 -0.417 0.000 2.190 116 M HA 0.521 4.943 4.480 -0.097 0.000 0.312 116 M C -1.647 174.619 176.300 -0.056 0.000 0.990 116 M CA -0.309 54.854 55.300 -0.228 0.000 0.927 116 M CB 1.520 34.028 32.600 -0.153 0.000 1.571 116 M HN 0.662 nan 8.290 nan 0.000 0.427 117 F N 6.024 125.878 119.950 -0.160 0.000 2.536 117 F HA 0.595 5.060 4.527 -0.103 0.000 0.322 117 F C -1.297 174.486 175.800 -0.028 0.000 1.144 117 F CA -1.134 56.837 58.000 -0.048 0.000 0.924 117 F CB 0.976 40.036 39.000 0.101 0.000 1.181 117 F HN 0.482 nan 8.300 nan 0.000 0.438 118 I N 8.595 128.911 120.570 -0.423 0.000 2.750 118 I HA 0.243 4.355 4.170 -0.097 0.000 0.279 118 I C -2.447 173.328 176.117 -0.571 0.000 1.206 118 I CA -1.651 59.386 61.300 -0.438 0.000 1.101 118 I CB 1.061 38.907 38.000 -0.258 0.000 1.431 118 I HN 0.320 nan 8.210 nan 0.000 0.551 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -0.332 176.763 177.300 -0.342 0.000 1.243 119 P CA -0.097 62.674 63.100 -0.548 0.000 0.768 119 P CB 1.469 32.820 31.700 -0.582 0.000 0.856 120 A N 4.372 127.025 122.820 -0.279 0.000 2.328 120 A HA 0.470 4.732 4.320 -0.097 0.000 0.284 120 A C -0.095 177.370 177.584 -0.199 0.000 1.160 120 A CA -0.193 51.749 52.037 -0.157 0.000 0.818 120 A CB 0.159 19.104 19.000 -0.092 0.000 1.087 120 A HN 0.557 nan 8.150 nan 0.000 0.504 121 Q N 0.599 120.192 119.800 -0.345 0.000 2.397 121 Q HA 0.552 4.834 4.340 -0.097 0.000 0.275 121 Q C -0.544 175.318 176.000 -0.230 0.000 1.090 121 Q CA -0.558 55.059 55.803 -0.311 0.000 0.809 121 Q CB 2.430 30.949 28.738 -0.365 0.000 1.362 121 Q HN 0.734 nan 8.270 nan 0.000 0.431 122 R N 1.920 122.390 120.500 -0.052 0.000 2.265 122 R HA 0.560 4.842 4.340 -0.097 0.000 0.328 122 R C -1.581 174.797 176.300 0.130 0.000 0.969 122 R CA -0.683 55.450 56.100 0.054 0.000 0.832 122 R CB 0.576 30.899 30.300 0.039 0.000 1.139 122 R HN 0.656 nan 8.270 nan 0.000 0.457 123 L N 2.873 124.252 121.223 0.260 0.000 2.341 123 L HA 0.457 4.739 4.340 -0.097 0.000 0.278 123 L C -1.100 175.935 176.870 0.276 0.000 1.005 123 L CA 0.003 55.024 54.840 0.301 0.000 0.818 123 L CB 2.320 44.662 42.059 0.472 0.000 1.259 123 L HN 0.483 nan 8.230 nan 0.000 0.418 124 S N 5.084 120.896 115.700 0.186 0.000 2.462 124 S HA 0.765 5.177 4.470 -0.097 0.000 0.294 124 S C -0.792 173.910 174.600 0.170 0.000 1.144 124 S CA -0.330 57.934 58.200 0.107 0.000 1.088 124 S CB 0.477 63.694 63.200 0.029 0.000 1.009 124 S HN 0.520 nan 8.310 nan 0.000 0.484 125 F N -0.170 119.768 119.950 -0.020 0.000 2.643 125 F HA 0.684 5.142 4.527 -0.114 0.000 0.314 125 F C -0.815 174.968 175.800 -0.029 0.000 1.096 125 F CA -1.663 56.315 58.000 -0.037 0.000 0.953 125 F CB 0.914 39.870 39.000 -0.074 0.000 1.345 125 F HN 0.266 nan 8.300 nan 0.000 0.468 126 M N 2.885 122.549 119.600 0.107 0.000 2.268 126 M HA 0.375 4.797 4.480 -0.097 0.000 0.349 126 M C -0.735 175.571 176.300 0.010 0.000 1.485 126 M CA 0.114 55.424 55.300 0.017 0.000 1.094 126 M CB 0.471 33.114 32.600 0.073 0.000 1.843 126 M HN 0.747 nan 8.290 nan 0.000 0.460 127 c N 3.784 122.316 118.600 -0.113 0.000 3.050 127 c HA 0.283 4.795 4.570 -0.097 0.000 0.416 127 c C -1.411 172.645 174.090 -0.056 0.000 0.994 127 c CA -1.024 55.263 56.329 -0.069 0.000 1.222 127 c CB 1.201 43.569 42.510 -0.236 0.000 1.612 127 c HN 0.897 nan 8.230 nan 0.000 0.550 128 D N 6.705 127.101 120.400 -0.006 0.000 2.339 128 D HA 0.418 4.999 4.640 -0.097 0.000 0.241 128 D C -1.459 174.833 176.300 -0.013 0.000 1.183 128 D CA -1.681 52.312 54.000 -0.013 0.000 0.859 128 D CB 1.448 42.243 40.800 -0.009 0.000 1.067 128 D HN 0.533 nan 8.370 nan 0.000 0.484 129 P HA 0.096 nan 4.420 nan 0.000 0.253 129 P C -0.361 176.894 177.300 -0.076 0.000 1.459 129 P CA -0.308 62.767 63.100 -0.041 0.000 0.908 129 P CB -0.253 31.456 31.700 0.015 0.000 1.470 130 T N 0.388 114.906 114.554 -0.059 0.000 2.902 130 T HA 0.335 4.627 4.350 -0.097 0.000 0.301 130 T C 1.518 176.166 174.700 -0.086 0.000 1.012 130 T CA 1.182 63.250 62.100 -0.054 0.000 1.151 130 T CB 0.071 68.917 68.868 -0.037 0.000 0.946 130 T HN 0.371 nan 8.240 nan 0.000 0.542 131 G N 1.645 110.401 108.800 -0.073 0.000 2.175 131 G HA2 -0.290 3.612 3.960 -0.097 0.000 0.244 131 G HA3 -0.290 3.612 3.960 -0.097 0.000 0.244 131 G C 1.014 175.844 174.900 -0.117 0.000 0.982 131 G CA 0.202 45.251 45.100 -0.086 0.000 0.641 131 G HN 0.710 nan 8.290 nan 0.000 0.527 132 V N 1.935 121.769 119.914 -0.134 0.000 2.626 132 V HA -0.006 4.056 4.120 -0.097 0.000 0.252 132 V C 2.237 178.326 176.094 -0.007 0.000 1.067 132 V CA 2.759 64.977 62.300 -0.137 0.000 1.081 132 V CB -0.149 31.612 31.823 -0.104 0.000 0.686 132 V HN 0.653 nan 8.190 nan 0.000 0.468 133 D N 0.068 120.471 120.400 0.006 0.000 2.323 133 D HA 0.037 4.619 4.640 -0.097 0.000 0.239 133 D C 0.776 177.074 176.300 -0.003 0.000 1.129 133 D CA 0.748 54.759 54.000 0.017 0.000 0.865 133 D CB -0.127 40.685 40.800 0.021 0.000 0.913 133 D HN 0.601 nan 8.370 nan 0.000 0.517 134 S N -1.417 114.271 115.700 -0.020 0.000 2.751 134 S HA 0.336 4.748 4.470 -0.097 0.000 0.310 134 S C 0.852 175.438 174.600 -0.024 0.000 1.128 134 S CA -0.767 57.420 58.200 -0.023 0.000 0.931 134 S CB 2.255 65.436 63.200 -0.031 0.000 1.177 134 S HN -0.047 nan 8.310 nan 0.000 0.530 135 E N -0.032 120.156 120.200 -0.021 0.000 2.208 135 E HA -0.082 4.210 4.350 -0.097 0.000 0.193 135 E C 1.228 177.812 176.600 -0.026 0.000 0.988 135 E CA 1.043 57.432 56.400 -0.018 0.000 0.828 135 E CB -0.044 29.648 29.700 -0.014 0.000 0.763 135 E HN 0.741 nan 8.360 nan 0.000 0.478 136 E N -0.394 119.784 120.200 -0.037 0.000 2.158 136 E HA 0.133 4.425 4.350 -0.097 0.000 0.191 136 E C 0.877 177.434 176.600 -0.072 0.000 0.982 136 E CA 0.617 56.990 56.400 -0.045 0.000 0.823 136 E CB 0.158 29.831 29.700 -0.044 0.000 0.766 136 E HN 0.334 nan 8.360 nan 0.000 0.468 137 G N 0.246 108.988 108.800 -0.097 0.000 2.725 137 G HA2 0.019 3.921 3.960 -0.097 0.000 0.220 137 G HA3 0.019 3.921 3.960 -0.097 0.000 0.220 137 G C -0.348 174.400 174.900 -0.254 0.000 1.357 137 G CA -0.637 44.355 45.100 -0.180 0.000 0.866 137 G HN 0.567 nan 8.290 nan 0.000 0.548 138 A N -1.053 121.474 122.820 -0.489 0.000 2.320 138 A HA 0.937 5.199 4.320 -0.097 0.000 0.334 138 A C 0.216 177.572 177.584 -0.379 0.000 1.147 138 A CA 0.560 52.314 52.037 -0.472 0.000 0.820 138 A CB 1.642 20.248 19.000 -0.657 0.000 1.218 138 A HN 1.605 nan 8.150 nan 0.000 0.482 139 T N 0.723 115.193 114.554 -0.139 0.000 2.812 139 T HA 0.545 4.837 4.350 -0.097 0.000 0.282 139 T C -0.841 173.923 174.700 0.106 0.000 0.990 139 T CA -0.176 61.929 62.100 0.009 0.000 0.960 139 T CB 0.639 69.509 68.868 0.003 0.000 0.948 139 T HN 0.713 nan 8.240 nan 0.000 0.438 140 c N 2.392 121.127 118.600 0.225 0.000 2.802 140 c HA 0.972 5.484 4.570 -0.097 0.000 0.307 140 c C -0.105 174.082 174.090 0.162 0.000 1.222 140 c CA -0.666 55.813 56.329 0.249 0.000 1.580 140 c CB 1.283 44.047 42.510 0.423 0.000 2.119 140 c HN 1.057 nan 8.230 nan 0.000 0.479 141 A N 1.144 124.036 122.820 0.121 0.000 2.414 141 A HA 0.877 5.139 4.320 -0.097 0.000 0.306 141 A C -1.257 176.276 177.584 -0.084 0.000 1.054 141 A CA -0.471 51.564 52.037 -0.002 0.000 0.724 141 A CB 1.564 20.571 19.000 0.012 0.000 1.267 141 A HN 1.476 nan 8.150 nan 0.000 0.418 142 V N 2.037 121.801 119.914 -0.250 0.000 2.808 142 V HA 0.628 4.690 4.120 -0.097 0.000 0.308 142 V C -1.038 174.867 176.094 -0.316 0.000 1.099 142 V CA -0.726 61.349 62.300 -0.375 0.000 0.920 142 V CB 1.935 33.276 31.823 -0.803 0.000 1.014 142 V HN 0.912 nan 8.190 nan 0.000 0.425 143 K N 5.290 125.529 120.400 -0.268 0.000 2.130 143 K HA 0.671 4.933 4.320 -0.097 0.000 0.268 143 K C -1.535 174.766 176.600 -0.498 0.000 0.983 143 K CA -0.189 56.017 56.287 -0.135 0.000 0.893 143 K CB 1.757 34.342 32.500 0.140 0.000 1.066 143 K HN 0.596 nan 8.250 nan 0.000 0.450 144 F N 0.147 119.943 119.950 -0.257 0.000 2.551 144 F HA 0.664 5.139 4.527 -0.086 0.000 0.316 144 F C 0.647 176.266 175.800 -0.302 0.000 1.089 144 F CA -0.327 57.469 58.000 -0.341 0.000 0.915 144 F CB 2.632 41.647 39.000 0.025 0.000 1.186 144 F HN 0.673 nan 8.300 nan 0.000 0.456 145 G N 0.262 108.932 108.800 -0.215 0.000 2.342 145 G HA2 0.344 4.245 3.960 -0.097 0.000 0.297 145 G HA3 0.344 4.245 3.960 -0.097 0.000 0.297 145 G C -1.620 173.449 174.900 0.281 0.000 1.313 145 G CA -0.896 44.286 45.100 0.136 0.000 0.830 145 G HN 0.627 nan 8.290 nan 0.000 0.506 146 S N -0.525 115.403 115.700 0.381 0.000 2.560 146 S HA 0.130 4.542 4.470 -0.097 0.000 0.284 146 S C 1.058 175.968 174.600 0.516 0.000 1.327 146 S CA 0.194 58.645 58.200 0.417 0.000 1.055 146 S CB 0.257 63.708 63.200 0.419 0.000 0.868 146 S HN 0.602 nan 8.310 nan 0.000 0.506 147 W N 4.289 125.745 121.300 0.260 0.000 2.418 147 W HA -0.021 4.660 4.660 0.036 0.000 0.292 147 W C 1.281 177.845 176.519 0.074 0.000 1.213 147 W CA 1.531 58.989 57.345 0.188 0.000 1.283 147 W CB 0.086 29.616 29.460 0.118 0.000 1.119 147 W HN 0.731 nan 8.180 nan 0.000 0.542 148 V N -3.700 116.271 119.914 0.094 0.000 3.548 148 V HA 0.263 4.325 4.120 -0.097 0.000 0.279 148 V C -0.409 175.599 176.094 -0.145 0.000 1.446 148 V CA -0.221 62.000 62.300 -0.131 0.000 1.023 148 V CB -0.832 30.876 31.823 -0.193 0.000 0.820 148 V HN -0.068 nan 8.190 nan 0.000 0.438 149 Y N 2.613 123.002 120.300 0.148 0.000 2.334 149 Y HA 0.713 5.205 4.550 -0.097 0.000 0.328 149 Y C 1.136 177.112 175.900 0.127 0.000 1.130 149 Y CA 0.017 58.196 58.100 0.132 0.000 1.163 149 Y CB 1.662 40.210 38.460 0.147 0.000 1.207 149 Y HN 0.309 nan 8.280 nan 0.000 0.471 150 S N 0.430 116.237 115.700 0.178 0.000 2.661 150 S HA 0.339 4.751 4.470 -0.097 0.000 0.265 150 S C 1.450 175.978 174.600 -0.119 0.000 1.225 150 S CA -0.255 57.809 58.200 -0.227 0.000 0.986 150 S CB 0.965 63.788 63.200 -0.629 0.000 1.008 150 S HN 0.913 nan 8.310 nan 0.000 0.565 151 G N -0.364 108.255 108.800 -0.301 0.000 2.509 151 G HA2 -0.032 3.870 3.960 -0.097 0.000 0.218 151 G HA3 -0.032 3.870 3.960 -0.097 0.000 0.218 151 G C 0.705 175.618 174.900 0.022 0.000 1.124 151 G CA 0.184 45.210 45.100 -0.123 0.000 0.776 151 G HN 0.594 nan 8.290 nan 0.000 0.547 152 F N 0.677 120.575 119.950 -0.086 0.000 2.502 152 F HA 0.181 4.650 4.527 -0.096 0.000 0.298 152 F C 2.309 178.095 175.800 -0.024 0.000 1.111 152 F CA 0.478 58.450 58.000 -0.047 0.000 1.445 152 F CB 0.075 39.045 39.000 -0.051 0.000 1.081 152 F HN 0.220 nan 8.300 nan 0.000 0.558 153 E N -0.816 119.483 120.200 0.165 0.000 2.306 153 E HA 0.267 4.559 4.350 -0.097 0.000 0.201 153 E C 0.237 176.817 176.600 -0.033 0.000 0.874 153 E CA 0.388 56.824 56.400 0.059 0.000 0.972 153 E CB 0.799 30.573 29.700 0.124 0.000 0.957 153 E HN 0.061 nan 8.360 nan 0.000 0.492 154 I N 1.858 122.442 120.570 0.024 0.000 2.411 154 I HA 0.215 4.327 4.170 -0.097 0.000 0.284 154 I C -1.040 175.123 176.117 0.078 0.000 1.012 154 I CA -0.817 60.502 61.300 0.032 0.000 1.119 154 I CB 1.497 39.536 38.000 0.066 0.000 1.261 154 I HN -0.040 nan 8.210 nan 0.000 0.448 155 D N 7.295 127.739 120.400 0.073 0.000 2.225 155 D HA 0.414 4.995 4.640 -0.097 0.000 0.248 155 D C -0.644 175.712 176.300 0.092 0.000 1.096 155 D CA 0.011 54.059 54.000 0.081 0.000 0.863 155 D CB 1.246 42.091 40.800 0.074 0.000 1.156 155 D HN 0.316 nan 8.370 nan 0.000 0.450 156 L N 3.531 124.814 121.223 0.100 0.000 2.343 156 L HA 0.484 4.766 4.340 -0.097 0.000 0.275 156 L C 0.432 177.354 176.870 0.086 0.000 1.056 156 L CA -0.612 54.290 54.840 0.103 0.000 0.804 156 L CB 1.263 43.396 42.059 0.124 0.000 1.203 156 L HN 0.450 nan 8.230 nan 0.000 0.440 157 K N 0.635 121.080 120.400 0.075 0.000 2.522 157 K HA 0.708 4.970 4.320 -0.097 0.000 0.275 157 K C -1.261 175.367 176.600 0.046 0.000 1.006 157 K CA -0.733 55.590 56.287 0.060 0.000 0.890 157 K CB 2.296 34.828 32.500 0.053 0.000 1.475 157 K HN 0.540 nan 8.250 nan 0.000 0.441 158 T N -1.726 112.852 114.554 0.040 0.000 2.907 158 T HA 0.316 4.608 4.350 -0.097 0.000 0.292 158 T C -0.119 174.593 174.700 0.021 0.000 1.043 158 T CA -0.739 61.377 62.100 0.026 0.000 1.003 158 T CB 1.574 70.467 68.868 0.042 0.000 1.084 158 T HN 0.531 nan 8.240 nan 0.000 0.483 159 D N 0.721 121.127 120.400 0.010 0.000 2.194 159 D HA 0.090 4.671 4.640 -0.097 0.000 0.204 159 D C 0.912 177.220 176.300 0.014 0.000 0.964 159 D CA 1.173 55.178 54.000 0.009 0.000 0.846 159 D CB 0.412 41.213 40.800 0.001 0.000 0.962 159 D HN 0.702 nan 8.370 nan 0.000 0.490 160 T N -0.351 114.213 114.554 0.018 0.000 2.868 160 T HA 0.229 4.521 4.350 -0.097 0.000 0.306 160 T C -0.982 173.737 174.700 0.031 0.000 1.224 160 T CA -0.703 61.410 62.100 0.022 0.000 1.012 160 T CB 1.986 70.865 68.868 0.019 0.000 1.221 160 T HN -0.130 nan 8.240 nan 0.000 0.499 161 D N 1.005 121.423 120.400 0.030 0.000 2.349 161 D HA 0.130 4.712 4.640 -0.097 0.000 0.214 161 D C 0.182 176.501 176.300 0.032 0.000 1.063 161 D CA 0.052 54.074 54.000 0.035 0.000 0.847 161 D CB 0.222 41.040 40.800 0.030 0.000 0.933 161 D HN 0.241 nan 8.370 nan 0.000 0.513 162 Q N 0.990 120.807 119.800 0.028 0.000 2.274 162 Q HA 0.295 4.576 4.340 -0.097 0.000 0.256 162 Q C -0.214 175.806 176.000 0.034 0.000 0.927 162 Q CA -0.656 55.162 55.803 0.024 0.000 0.939 162 Q CB 2.315 31.063 28.738 0.018 0.000 1.201 162 Q HN 0.080 nan 8.270 nan 0.000 0.426 163 V N 2.404 122.337 119.914 0.032 0.000 2.715 163 V HA -0.043 4.019 4.120 -0.097 0.000 0.299 163 V C 0.534 176.651 176.094 0.038 0.000 1.054 163 V CA -0.225 62.104 62.300 0.049 0.000 1.077 163 V CB 0.890 32.725 31.823 0.020 0.000 0.972 163 V HN 0.639 nan 8.190 nan 0.000 0.484 164 D N 3.910 124.341 120.400 0.053 0.000 2.338 164 D HA 0.176 4.758 4.640 -0.097 0.000 0.255 164 D C 0.389 176.716 176.300 0.045 0.000 1.237 164 D CA 0.167 54.193 54.000 0.043 0.000 0.883 164 D CB 0.858 41.685 40.800 0.046 0.000 1.087 164 D HN 0.466 nan 8.370 nan 0.000 0.485 165 L N 2.908 124.155 121.223 0.039 0.000 2.728 165 L HA 0.034 4.316 4.340 -0.097 0.000 0.238 165 L C 2.128 179.049 176.870 0.086 0.000 1.143 165 L CA -0.106 54.767 54.840 0.055 0.000 0.937 165 L CB 0.094 42.150 42.059 -0.005 0.000 1.225 165 L HN 0.320 nan 8.230 nan 0.000 0.507 166 S N -1.727 114.011 115.700 0.063 0.000 2.423 166 S HA -0.088 4.324 4.470 -0.097 0.000 0.231 166 S C 1.651 176.295 174.600 0.072 0.000 1.014 166 S CA 1.043 59.280 58.200 0.061 0.000 0.965 166 S CB -0.084 63.144 63.200 0.045 0.000 0.785 166 S HN 0.290 nan 8.310 nan 0.000 0.495 167 S N 0.066 115.807 115.700 0.070 0.000 2.557 167 S HA 0.317 4.729 4.470 -0.097 0.000 0.223 167 S C -0.126 174.520 174.600 0.075 0.000 0.969 167 S CA -0.712 57.519 58.200 0.052 0.000 0.927 167 S CB -0.313 62.883 63.200 -0.006 0.000 0.806 167 S HN 0.630 nan 8.310 nan 0.000 0.489 168 Y N 2.769 123.076 120.300 0.012 0.000 2.717 168 Y HA 0.034 4.524 4.550 -0.099 0.000 0.330 168 Y C 0.156 176.116 175.900 0.100 0.000 1.217 168 Y CA -0.739 57.386 58.100 0.042 0.000 1.506 168 Y CB 0.049 38.529 38.460 0.034 0.000 1.268 168 Y HN 0.268 nan 8.280 nan 0.000 0.561 169 Y N 6.352 126.302 120.300 -0.583 0.000 2.745 169 Y HA 0.162 4.655 4.550 -0.097 0.000 0.335 169 Y C 0.973 176.768 175.900 -0.175 0.000 1.212 169 Y CA -0.315 57.581 58.100 -0.341 0.000 1.535 169 Y CB 0.452 38.692 38.460 -0.368 0.000 1.220 169 Y HN 0.777 nan 8.280 nan 0.000 0.531 170 A N 3.572 126.197 122.820 -0.324 0.000 2.067 170 A HA -0.073 4.189 4.320 -0.097 0.000 0.219 170 A C 1.709 179.017 177.584 -0.460 0.000 1.158 170 A CA 1.554 53.432 52.037 -0.266 0.000 0.661 170 A CB -0.292 18.623 19.000 -0.141 0.000 0.801 170 A HN 0.630 nan 8.150 nan 0.000 0.452 171 S N -0.203 114.853 115.700 -1.074 0.000 2.561 171 S HA 0.226 4.638 4.470 -0.097 0.000 0.245 171 S C 0.528 174.774 174.600 -0.590 0.000 1.001 171 S CA -0.071 57.666 58.200 -0.773 0.000 1.002 171 S CB -0.083 62.751 63.200 -0.610 0.000 0.805 171 S HN 0.485 nan 8.310 nan 0.000 0.458 172 S N 1.731 117.173 115.700 -0.431 0.000 2.576 172 S HA 0.120 4.532 4.470 -0.097 0.000 0.272 172 S C 1.400 175.992 174.600 -0.014 0.000 1.352 172 S CA -0.301 57.907 58.200 0.013 0.000 1.021 172 S CB 0.415 63.684 63.200 0.116 0.000 0.887 172 S HN 0.187 nan 8.310 nan 0.000 0.542 173 K N 1.823 122.196 120.400 -0.045 0.000 2.280 173 K HA -0.041 4.221 4.320 -0.097 0.000 0.202 173 K C -0.397 175.866 176.600 -0.561 0.000 1.047 173 K CA 1.242 57.320 56.287 -0.348 0.000 0.942 173 K CB -0.318 31.856 32.500 -0.543 0.000 0.739 173 K HN 0.638 nan 8.250 nan 0.000 0.457 174 Y N 1.041 121.452 120.300 0.185 0.000 2.391 174 Y HA 0.191 4.685 4.550 -0.094 0.000 0.341 174 Y C 0.109 176.173 175.900 0.275 0.000 0.965 174 Y CA -1.546 56.700 58.100 0.244 0.000 1.067 174 Y CB 1.408 40.047 38.460 0.298 0.000 1.199 174 Y HN -0.015 nan 8.280 nan 0.000 0.450 175 E N 2.754 123.140 120.200 0.310 0.000 2.242 175 E HA 0.529 4.821 4.350 -0.097 0.000 0.275 175 E C -1.010 175.640 176.600 0.083 0.000 1.002 175 E CA -0.816 55.689 56.400 0.176 0.000 0.841 175 E CB 1.512 31.274 29.700 0.103 0.000 1.109 175 E HN 0.352 nan 8.360 nan 0.000 0.394 176 I N 4.003 124.482 120.570 -0.151 0.000 2.325 176 I HA 0.041 4.153 4.170 -0.097 0.000 0.291 176 I C 1.079 177.161 176.117 -0.059 0.000 1.019 176 I CA -0.350 60.858 61.300 -0.154 0.000 1.302 176 I CB 0.680 38.440 38.000 -0.401 0.000 1.401 176 I HN 0.795 nan 8.210 nan 0.000 0.485 177 L N 4.338 125.564 121.223 0.005 0.000 2.127 177 L HA 0.016 4.298 4.340 -0.097 0.000 0.203 177 L C 0.813 177.675 176.870 -0.012 0.000 1.080 177 L CA 0.771 55.610 54.840 -0.001 0.000 0.768 177 L CB -0.246 41.818 42.059 0.007 0.000 0.924 177 L HN 0.806 nan 8.230 nan 0.000 0.444 178 S N -1.353 114.343 115.700 -0.007 0.000 2.565 178 S HA 0.777 5.189 4.470 -0.097 0.000 0.269 178 S C -1.088 173.502 174.600 -0.016 0.000 1.153 178 S CA -0.418 57.773 58.200 -0.014 0.000 0.835 178 S CB 2.387 65.584 63.200 -0.005 0.000 1.122 178 S HN 0.112 nan 8.310 nan 0.000 0.462 179 A N 1.637 124.442 122.820 -0.025 0.000 2.442 179 A HA 0.812 5.074 4.320 -0.097 0.000 0.284 179 A C -0.217 177.354 177.584 -0.022 0.000 1.058 179 A CA -0.355 51.662 52.037 -0.033 0.000 0.738 179 A CB 1.021 19.986 19.000 -0.059 0.000 1.242 179 A HN 1.663 nan 8.150 nan 0.000 0.421 180 T N -0.006 114.535 114.554 -0.021 0.000 2.912 180 T HA 0.764 5.056 4.350 -0.097 0.000 0.288 180 T C -0.630 174.065 174.700 -0.009 0.000 1.030 180 T CA -0.690 61.407 62.100 -0.005 0.000 1.020 180 T CB 1.595 70.465 68.868 0.003 0.000 1.056 180 T HN 0.924 nan 8.240 nan 0.000 0.480 181 Q N 0.542 120.358 119.800 0.026 0.000 2.292 181 Q HA 0.618 4.900 4.340 -0.097 0.000 0.270 181 Q C -1.585 174.455 176.000 0.067 0.000 1.024 181 Q CA -0.886 54.952 55.803 0.058 0.000 0.768 181 Q CB 1.873 30.701 28.738 0.150 0.000 1.250 181 Q HN 0.621 nan 8.270 nan 0.000 0.447 182 T N 2.099 116.693 114.554 0.067 0.000 2.879 182 T HA 0.368 4.660 4.350 -0.097 0.000 0.290 182 T C -0.729 174.019 174.700 0.079 0.000 0.993 182 T CA -0.710 61.427 62.100 0.062 0.000 0.975 182 T CB 1.592 70.486 68.868 0.044 0.000 0.981 182 T HN 0.568 nan 8.240 nan 0.000 0.439 183 R N 2.558 123.104 120.500 0.077 0.000 2.537 183 R HA 0.234 4.516 4.340 -0.097 0.000 0.280 183 R C -0.520 175.826 176.300 0.077 0.000 1.058 183 R CA 0.146 56.297 56.100 0.086 0.000 1.057 183 R CB 0.448 30.793 30.300 0.075 0.000 0.973 183 R HN 0.624 nan 8.270 nan 0.000 0.438 184 Q N 2.614 122.469 119.800 0.091 0.000 2.356 184 Q HA 0.346 4.628 4.340 -0.097 0.000 0.270 184 Q C -1.294 174.758 176.000 0.086 0.000 1.058 184 Q CA -0.991 54.859 55.803 0.078 0.000 0.802 184 Q CB 3.025 31.810 28.738 0.079 0.000 1.303 184 Q HN 0.367 nan 8.270 nan 0.000 0.444 185 V N 2.423 122.376 119.914 0.065 0.000 2.370 185 V HA 0.288 4.350 4.120 -0.097 0.000 0.279 185 V C -0.422 175.710 176.094 0.062 0.000 1.029 185 V CA -0.504 61.836 62.300 0.067 0.000 0.870 185 V CB 1.377 33.228 31.823 0.047 0.000 0.984 185 V HN 0.693 nan 8.190 nan 0.000 0.451 186 Q N 2.492 122.345 119.800 0.089 0.000 2.342 186 Q HA 0.524 4.806 4.340 -0.097 0.000 0.267 186 Q C -1.073 174.975 176.000 0.079 0.000 1.038 186 Q CA -0.618 55.202 55.803 0.028 0.000 0.832 186 Q CB 1.832 30.557 28.738 -0.021 0.000 1.323 186 Q HN 0.881 nan 8.270 nan 0.000 0.448 187 H N 1.817 120.806 119.070 -0.135 0.000 2.505 187 H HA 0.458 4.957 4.556 -0.096 0.000 0.338 187 H C -1.722 173.460 175.328 -0.242 0.000 1.057 187 H CA -0.429 55.581 56.048 -0.062 0.000 1.202 187 H CB 0.585 30.326 29.762 -0.036 0.000 1.466 187 H HN 0.602 nan 8.280 nan 0.000 0.499 188 Y N 2.524 122.513 120.300 -0.519 0.000 2.360 188 Y HA 0.148 4.639 4.550 -0.098 0.000 0.337 188 Y C 1.543 177.073 175.900 -0.618 0.000 1.039 188 Y CA -0.273 57.557 58.100 -0.450 0.000 1.109 188 Y CB 2.094 40.332 38.460 -0.370 0.000 1.201 188 Y HN 0.810 nan 8.280 nan 0.000 0.458 189 S N -1.000 114.602 115.700 -0.163 0.000 2.507 189 S HA -0.193 4.219 4.470 -0.097 0.000 0.235 189 S C 1.710 176.295 174.600 -0.026 0.000 0.988 189 S CA 0.870 59.046 58.200 -0.040 0.000 0.944 189 S CB -1.056 62.171 63.200 0.046 0.000 0.762 189 S HN 0.908 nan 8.310 nan 0.000 0.526 190 C N 0.028 119.303 119.300 -0.042 0.000 2.446 190 C HA 0.364 4.766 4.460 -0.097 0.000 0.279 190 C C 0.983 175.958 174.990 -0.025 0.000 1.366 190 C CA -1.199 57.794 59.018 -0.041 0.000 1.763 190 C CB -1.878 25.809 27.740 -0.088 0.000 1.929 190 C HN 0.605 nan 8.230 nan 0.000 0.509 191 C N 0.375 119.657 119.300 -0.030 0.000 2.608 191 C HA 0.469 4.871 4.460 -0.097 0.000 0.325 191 C C -1.641 173.384 174.990 0.058 0.000 1.147 191 C CA -0.524 58.514 59.018 0.033 0.000 1.359 191 C CB 1.434 29.230 27.740 0.095 0.000 1.912 191 C HN 0.210 nan 8.230 nan 0.000 0.466 192 P HA -0.017 nan 4.420 nan 0.000 0.226 192 P C -0.046 177.285 177.300 0.053 0.000 1.153 192 P CA 1.102 64.276 63.100 0.124 0.000 0.777 192 P CB 0.236 32.017 31.700 0.135 0.000 0.794 193 E N 1.256 121.412 120.200 -0.073 0.000 2.343 193 E HA 0.243 4.535 4.350 -0.097 0.000 0.269 193 E C -2.206 174.119 176.600 -0.459 0.000 1.047 193 E CA -2.416 53.676 56.400 -0.514 0.000 0.874 193 E CB -0.578 28.718 29.700 -0.674 0.000 1.033 193 E HN 0.199 nan 8.360 nan 0.000 0.409 194 P HA 0.108 nan 4.420 nan 0.000 0.279 194 P C -1.258 175.766 177.300 -0.460 0.000 1.239 194 P CA -0.184 62.731 63.100 -0.309 0.000 0.789 194 P CB 0.406 31.955 31.700 -0.252 0.000 0.933 195 Y N 1.561 121.863 120.300 0.002 0.000 2.429 195 Y HA 0.447 4.940 4.550 -0.096 0.000 0.342 195 Y C 0.537 176.490 175.900 0.088 0.000 1.004 195 Y CA -0.903 57.237 58.100 0.067 0.000 1.075 195 Y CB 1.740 40.307 38.460 0.177 0.000 1.214 195 Y HN 0.127 nan 8.280 nan 0.000 0.455 196 I N 2.863 123.576 120.570 0.238 0.000 2.474 196 I HA 0.379 4.491 4.170 -0.097 0.000 0.294 196 I C -0.906 175.368 176.117 0.261 0.000 1.005 196 I CA -0.905 60.512 61.300 0.196 0.000 1.113 196 I CB 1.459 39.542 38.000 0.140 0.000 1.289 196 I HN 0.732 nan 8.210 nan 0.000 0.436 197 D N 3.866 124.409 120.400 0.237 0.000 2.570 197 D HA 0.591 5.173 4.640 -0.097 0.000 0.244 197 D C -1.306 175.114 176.300 0.200 0.000 1.178 197 D CA -0.613 53.545 54.000 0.263 0.000 0.881 197 D CB 2.151 43.163 40.800 0.353 0.000 1.453 197 D HN 0.128 nan 8.370 nan 0.000 0.447 198 V N 1.147 121.192 119.914 0.217 0.000 2.384 198 V HA 0.373 4.435 4.120 -0.097 0.000 0.287 198 V C -0.311 175.901 176.094 0.196 0.000 1.020 198 V CA -0.880 61.545 62.300 0.209 0.000 0.850 198 V CB 1.162 33.145 31.823 0.266 0.000 0.987 198 V HN 0.683 nan 8.190 nan 0.000 0.436 199 N N 4.375 123.146 118.700 0.119 0.000 2.439 199 N HA 0.326 5.008 4.740 -0.097 0.000 0.249 199 N C -0.932 174.578 175.510 -0.000 0.000 1.003 199 N CA -0.707 52.378 53.050 0.059 0.000 0.942 199 N CB 1.168 39.683 38.487 0.047 0.000 1.115 199 N HN 0.544 nan 8.380 nan 0.000 0.505 200 L N 5.691 126.867 121.223 -0.078 0.000 2.283 200 L HA 0.332 4.614 4.340 -0.097 0.000 0.287 200 L C -1.098 175.681 176.870 -0.153 0.000 1.073 200 L CA -0.290 54.428 54.840 -0.204 0.000 0.822 200 L CB 0.923 42.702 42.059 -0.467 0.000 1.186 200 L HN 0.207 nan 8.230 nan 0.000 0.436 201 V N 6.194 126.055 119.914 -0.088 0.000 2.384 201 V HA 0.511 4.573 4.120 -0.097 0.000 0.287 201 V C -0.362 175.718 176.094 -0.023 0.000 1.020 201 V CA -0.610 61.667 62.300 -0.038 0.000 0.850 201 V CB 1.713 33.531 31.823 -0.008 0.000 0.987 201 V HN 0.480 nan 8.190 nan 0.000 0.436 202 V N 4.847 124.776 119.914 0.024 0.000 2.487 202 V HA 0.506 4.568 4.120 -0.097 0.000 0.298 202 V C -0.246 175.971 176.094 0.204 0.000 1.028 202 V CA -0.946 61.398 62.300 0.072 0.000 0.860 202 V CB 1.925 33.765 31.823 0.028 0.000 0.991 202 V HN 0.871 nan 8.190 nan 0.000 0.427 203 K N 5.664 126.159 120.400 0.158 0.000 2.235 203 K HA 0.766 5.027 4.320 -0.097 0.000 0.266 203 K C -1.063 175.664 176.600 0.210 0.000 0.980 203 K CA -0.348 56.017 56.287 0.130 0.000 0.849 203 K CB 1.035 33.555 32.500 0.034 0.000 1.098 203 K HN 0.592 nan 8.250 nan 0.000 0.445 204 F N 1.269 121.211 119.950 -0.013 0.000 2.686 204 F HA 0.665 5.135 4.527 -0.095 0.000 0.311 204 F C -1.297 174.535 175.800 0.053 0.000 1.128 204 F CA -1.170 56.835 58.000 0.008 0.000 0.946 204 F CB 1.265 40.269 39.000 0.005 0.000 1.336 204 F HN 0.549 nan 8.300 nan 0.000 0.457 205 R N 0.332 120.938 120.500 0.176 0.000 2.734 205 R HA 0.468 4.750 4.340 -0.097 0.000 0.271 205 R C -1.712 174.770 176.300 0.302 0.000 1.021 205 R CA -1.004 55.165 56.100 0.115 0.000 0.893 205 R CB 1.701 32.014 30.300 0.021 0.000 1.244 205 R HN 0.800 nan 8.270 nan 0.000 0.464 206 E N 1.893 122.228 120.200 0.227 0.000 2.415 206 E HA -0.019 4.273 4.350 -0.097 0.000 0.263 206 E C -0.278 176.340 176.600 0.031 0.000 0.995 206 E CA 0.032 56.485 56.400 0.088 0.000 0.915 206 E CB 0.753 30.474 29.700 0.035 0.000 0.951 206 E HN 0.366 nan 8.360 nan 0.000 0.449 207 R N 3.833 124.318 120.500 -0.025 0.000 2.390 207 R HA 0.266 4.548 4.340 -0.097 0.000 0.291 207 R C -0.197 176.087 176.300 -0.027 0.000 1.070 207 R CA -0.408 55.686 56.100 -0.009 0.000 1.014 207 R CB 0.899 31.192 30.300 -0.011 0.000 1.007 207 R HN 0.378 nan 8.270 nan 0.000 0.466 208 R N 0.000 120.492 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.282 4.340 -0.097 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535