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 1yyw_1_D DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.627 176.600 0.044 0.000 0.988 2 K CA 0.000 56.305 56.287 0.030 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 M N 4.583 124.227 119.600 0.073 0.000 2.404 3 M HA 0.143 4.639 4.480 0.027 0.000 0.271 3 M C 0.531 176.965 176.300 0.224 0.000 1.128 3 M CA 0.150 55.519 55.300 0.116 0.000 0.982 3 M CB -0.792 31.849 32.600 0.068 0.000 1.445 3 M HN 0.544 nan 8.290 nan 0.000 0.495 4 L N 1.202 122.509 121.223 0.139 0.000 1.991 4 L HA -0.260 4.096 4.340 0.027 0.000 0.221 4 L C 2.356 179.226 176.870 -0.000 0.000 1.079 4 L CA 2.043 56.916 54.840 0.055 0.000 0.778 4 L CB -1.022 41.030 42.059 -0.012 0.000 0.893 4 L HN 0.412 nan 8.230 nan 0.000 0.437 5 E N -0.476 119.739 120.200 0.026 0.000 2.236 5 E HA -0.358 4.008 4.350 0.027 0.000 0.205 5 E C 2.161 178.769 176.600 0.013 0.000 1.028 5 E CA 1.757 58.164 56.400 0.013 0.000 0.827 5 E CB -0.192 29.522 29.700 0.024 0.000 0.735 5 E HN 0.398 nan 8.360 nan 0.000 0.470 6 Q N 0.385 120.239 119.800 0.091 0.000 2.297 6 Q HA -0.101 4.255 4.340 0.027 0.000 0.204 6 Q C 1.822 177.812 176.000 -0.018 0.000 0.962 6 Q CA 0.625 56.514 55.803 0.144 0.000 0.879 6 Q CB 0.008 28.944 28.738 0.329 0.000 0.947 6 Q HN 0.262 nan 8.270 nan 0.000 0.462 7 L N 0.247 121.219 121.223 -0.417 0.000 2.022 7 L HA -0.032 4.324 4.340 0.027 0.000 0.204 7 L C 1.655 178.326 176.870 -0.333 0.000 1.076 7 L CA 1.894 56.214 54.840 -0.867 0.000 0.749 7 L CB -0.844 40.468 42.059 -1.245 0.000 0.903 7 L HN 0.178 nan 8.230 nan 0.000 0.439 8 E N -0.076 120.008 120.200 -0.193 0.000 2.114 8 E HA -0.343 4.023 4.350 0.027 0.000 0.199 8 E C 2.169 178.740 176.600 -0.049 0.000 1.008 8 E CA 1.812 58.183 56.400 -0.049 0.000 0.810 8 E CB -0.279 29.427 29.700 0.009 0.000 0.739 8 E HN 0.460 nan 8.360 nan 0.000 0.456 9 K N 1.105 121.474 120.400 -0.052 0.000 2.103 9 K HA -0.189 4.147 4.320 0.027 0.000 0.207 9 K C 1.744 178.328 176.600 -0.027 0.000 1.048 9 K CA 1.391 57.663 56.287 -0.026 0.000 0.930 9 K CB 0.115 32.612 32.500 -0.004 0.000 0.716 9 K HN -0.019 nan 8.250 nan 0.000 0.444 10 K N 0.010 120.384 120.400 -0.043 0.000 2.365 10 K HA 0.008 4.344 4.320 0.027 0.000 0.197 10 K C 1.954 178.525 176.600 -0.049 0.000 1.042 10 K CA 0.363 56.632 56.287 -0.030 0.000 0.987 10 K CB 0.198 32.694 32.500 -0.007 0.000 0.779 10 K HN 0.147 nan 8.250 nan 0.000 0.484 11 L N -0.343 120.842 121.223 -0.063 0.000 2.084 11 L HA 0.012 4.368 4.340 0.027 0.000 0.202 11 L C 1.157 178.002 176.870 -0.042 0.000 1.074 11 L CA 1.202 56.002 54.840 -0.067 0.000 0.757 11 L CB -0.017 41.996 42.059 -0.076 0.000 0.918 11 L HN 0.477 nan 8.230 nan 0.000 0.444 12 G N -1.441 107.353 108.800 -0.009 0.000 2.145 12 G HA2 -0.283 3.693 3.960 0.027 0.000 0.176 12 G HA3 -0.283 3.693 3.960 0.027 0.000 0.176 12 G C -0.522 174.426 174.900 0.081 0.000 1.013 12 G CA -0.198 44.907 45.100 0.007 0.000 0.689 12 G HN 0.228 nan 8.290 nan 0.000 0.506 13 Y N 0.363 120.610 120.300 -0.089 0.000 2.442 13 Y HA 0.594 5.158 4.550 0.022 0.000 0.330 13 Y C -0.625 175.223 175.900 -0.087 0.000 1.100 13 Y CA -0.507 57.529 58.100 -0.108 0.000 1.034 13 Y CB 1.799 40.133 38.460 -0.210 0.000 1.285 13 Y HN 0.122 nan 8.280 nan 0.000 0.440 14 T N 7.402 121.563 114.554 -0.655 0.000 2.788 14 T HA 0.367 4.733 4.350 0.027 0.000 0.296 14 T C -0.742 173.603 174.700 -0.592 0.000 1.009 14 T CA -0.312 61.544 62.100 -0.406 0.000 0.949 14 T CB -0.270 68.459 68.868 -0.231 0.000 0.946 14 T HN 0.377 nan 8.240 nan 0.000 0.453 15 F N 2.866 122.625 119.950 -0.317 0.000 2.608 15 F HA 0.102 4.639 4.527 0.016 0.000 0.380 15 F C 1.827 177.557 175.800 -0.118 0.000 1.083 15 F CA 0.089 58.002 58.000 -0.145 0.000 1.266 15 F CB 0.653 39.658 39.000 0.009 0.000 1.076 15 F HN 0.520 nan 8.300 nan 0.000 0.574 16 K N 0.679 121.108 120.400 0.048 0.000 2.167 16 K HA -0.063 4.273 4.320 0.027 0.000 0.203 16 K C 0.131 176.786 176.600 0.091 0.000 1.052 16 K CA 0.827 57.132 56.287 0.029 0.000 0.956 16 K CB 0.086 32.588 32.500 0.003 0.000 0.735 16 K HN 0.442 nan 8.250 nan 0.000 0.451 17 D N 0.845 121.353 120.400 0.180 0.000 2.441 17 D HA 0.092 4.748 4.640 0.027 0.000 0.231 17 D C 0.369 176.758 176.300 0.149 0.000 1.073 17 D CA -0.099 53.988 54.000 0.145 0.000 0.850 17 D CB 1.138 42.027 40.800 0.148 0.000 1.062 17 D HN -0.192 nan 8.370 nan 0.000 0.524 18 K N 1.094 121.534 120.400 0.066 0.000 2.062 18 K HA -0.062 4.274 4.320 0.027 0.000 0.205 18 K C 1.818 178.383 176.600 -0.059 0.000 1.051 18 K CA 0.655 56.940 56.287 -0.004 0.000 0.941 18 K CB -0.422 32.078 32.500 0.001 0.000 0.719 18 K HN 0.415 nan 8.250 nan 0.000 0.440 19 S N 1.210 116.900 115.700 -0.016 0.000 2.500 19 S HA -0.099 4.387 4.470 0.027 0.000 0.239 19 S C 1.856 176.440 174.600 -0.027 0.000 0.989 19 S CA 0.650 58.840 58.200 -0.017 0.000 0.951 19 S CB -0.246 62.958 63.200 0.007 0.000 0.759 19 S HN 0.149 nan 8.310 nan 0.000 0.523 20 L N 0.149 121.357 121.223 -0.026 0.000 2.270 20 L HA 0.405 4.761 4.340 0.027 0.000 0.210 20 L C 1.877 178.658 176.870 -0.148 0.000 1.104 20 L CA 0.893 55.727 54.840 -0.009 0.000 0.804 20 L CB -0.390 41.735 42.059 0.109 0.000 0.937 20 L HN 0.390 nan 8.230 nan 0.000 0.450 21 L N -1.020 119.970 121.223 -0.388 0.000 2.202 21 L HA 0.076 4.432 4.340 0.027 0.000 0.205 21 L C 2.263 178.941 176.870 -0.320 0.000 1.083 21 L CA 1.327 55.753 54.840 -0.691 0.000 0.790 21 L CB -0.507 40.787 42.059 -1.276 0.000 0.942 21 L HN 0.216 nan 8.230 nan 0.000 0.452 22 E N 0.265 120.343 120.200 -0.203 0.000 2.110 22 E HA -0.277 4.089 4.350 0.027 0.000 0.193 22 E C 2.219 178.797 176.600 -0.036 0.000 0.988 22 E CA 1.531 57.873 56.400 -0.096 0.000 0.804 22 E CB -0.164 29.505 29.700 -0.052 0.000 0.745 22 E HN 0.481 nan 8.360 nan 0.000 0.458 23 K N -0.723 119.661 120.400 -0.028 0.000 2.217 23 K HA -0.029 4.307 4.320 0.027 0.000 0.202 23 K C 1.858 178.504 176.600 0.077 0.000 1.051 23 K CA 1.007 57.312 56.287 0.030 0.000 0.952 23 K CB -0.096 32.416 32.500 0.019 0.000 0.736 23 K HN 0.161 nan 8.250 nan 0.000 0.453 24 A N 0.839 123.673 122.820 0.023 0.000 1.968 24 A HA -0.009 4.327 4.320 0.027 0.000 0.217 24 A C 1.913 179.562 177.584 0.108 0.000 1.169 24 A CA 0.824 52.898 52.037 0.061 0.000 0.638 24 A CB -0.278 18.695 19.000 -0.045 0.000 0.812 24 A HN 0.287 nan 8.150 nan 0.000 0.446 25 L N -0.311 120.944 121.223 0.054 0.000 2.341 25 L HA 0.020 4.376 4.340 0.027 0.000 0.214 25 L C 0.445 177.416 176.870 0.170 0.000 1.115 25 L CA 0.269 55.158 54.840 0.082 0.000 0.820 25 L CB -0.412 41.651 42.059 0.007 0.000 0.944 25 L HN 0.125 nan 8.230 nan 0.000 0.452 26 T N -0.061 114.601 114.554 0.180 0.000 2.832 26 T HA 0.108 4.474 4.350 0.027 0.000 0.296 26 T C -0.197 174.668 174.700 0.276 0.000 0.968 26 T CA -0.172 62.048 62.100 0.201 0.000 1.107 26 T CB 0.643 69.613 68.868 0.170 0.000 0.916 26 T HN 0.055 nan 8.240 nan 0.000 0.517 27 H N 2.457 121.611 119.070 0.140 0.000 2.463 27 H HA 0.236 4.809 4.556 0.029 0.000 0.332 27 H C 1.004 176.261 175.328 -0.118 0.000 1.127 27 H CA -0.858 55.157 56.048 -0.055 0.000 1.238 27 H CB 1.444 31.269 29.762 0.105 0.000 1.478 27 H HN 0.420 nan 8.280 nan 0.000 0.499 28 V N 4.330 124.028 119.914 -0.360 0.000 3.244 28 V HA -0.198 3.938 4.120 0.027 0.000 0.273 28 V C 1.512 177.646 176.094 0.067 0.000 1.180 28 V CA 2.448 64.549 62.300 -0.333 0.000 1.182 28 V CB -1.000 30.361 31.823 -0.769 0.000 0.796 28 V HN 0.792 nan 8.190 nan 0.000 0.543 29 S N -1.709 114.178 115.700 0.312 0.000 2.499 29 S HA -0.031 4.454 4.470 0.027 0.000 0.225 29 S C 1.823 176.485 174.600 0.103 0.000 1.050 29 S CA 0.685 58.953 58.200 0.113 0.000 0.928 29 S CB -0.512 62.648 63.200 -0.067 0.000 0.803 29 S HN 0.629 nan 8.310 nan 0.000 0.506 30 Y N 2.153 122.490 120.300 0.062 0.000 2.517 30 Y HA 0.478 5.043 4.550 0.024 0.000 0.281 30 Y C 0.699 176.634 175.900 0.060 0.000 1.125 30 Y CA 0.390 58.521 58.100 0.052 0.000 1.283 30 Y CB 0.398 38.899 38.460 0.068 0.000 1.042 30 Y HN 0.396 nan 8.280 nan 0.000 0.547 31 S N -0.487 115.343 115.700 0.217 0.000 2.566 31 S HA 0.296 4.782 4.470 0.027 0.000 0.273 31 S C -0.005 174.693 174.600 0.163 0.000 1.157 31 S CA -0.794 57.508 58.200 0.170 0.000 0.938 31 S CB 1.557 64.889 63.200 0.220 0.000 1.087 31 S HN 0.250 nan 8.310 nan 0.000 0.474 32 K N 2.661 123.131 120.400 0.117 0.000 2.244 32 K HA 0.238 4.573 4.320 0.027 0.000 0.200 32 K C 1.752 178.433 176.600 0.135 0.000 1.052 32 K CA 0.139 56.510 56.287 0.140 0.000 0.980 32 K CB -0.050 32.491 32.500 0.069 0.000 0.838 32 K HN 0.552 nan 8.250 nan 0.000 0.481 33 K N 1.097 121.538 120.400 0.069 0.000 1.988 33 K HA -0.190 4.146 4.320 0.027 0.000 0.221 33 K C 0.269 176.846 176.600 -0.038 0.000 1.053 33 K CA 1.871 58.170 56.287 0.019 0.000 0.959 33 K CB 0.036 32.547 32.500 0.018 0.000 0.728 33 K HN 0.286 nan 8.250 nan 0.000 0.447 34 E N 0.062 120.239 120.200 -0.038 0.000 2.274 34 E HA 0.224 4.590 4.350 0.027 0.000 0.269 34 E C -1.111 175.436 176.600 -0.088 0.000 0.891 34 E CA -0.831 55.480 56.400 -0.147 0.000 0.784 34 E CB 1.438 31.089 29.700 -0.082 0.000 1.225 34 E HN 0.338 nan 8.360 nan 0.000 0.412 35 H N -0.076 118.982 119.070 -0.020 0.000 3.043 35 H HA 0.281 4.860 4.556 0.039 0.000 0.302 35 H C -0.002 175.317 175.328 -0.015 0.000 1.506 35 H CA -1.062 54.955 56.048 -0.050 0.000 1.282 35 H CB -0.118 29.535 29.762 -0.181 0.000 1.914 35 H HN 0.579 nan 8.280 nan 0.000 0.625 36 Y N -0.676 119.761 120.300 0.228 0.000 2.473 36 Y HA 0.215 4.778 4.550 0.021 0.000 0.329 36 Y C 1.358 177.358 175.900 0.168 0.000 1.207 36 Y CA 0.085 58.271 58.100 0.143 0.000 1.266 36 Y CB -0.670 37.855 38.460 0.107 0.000 1.091 36 Y HN 0.803 nan 8.280 nan 0.000 0.501 37 E N 0.775 121.169 120.200 0.322 0.000 2.021 37 E HA -0.130 4.236 4.350 0.027 0.000 0.189 37 E C 1.573 178.317 176.600 0.239 0.000 0.980 37 E CA 1.709 58.287 56.400 0.297 0.000 0.803 37 E CB 0.032 29.890 29.700 0.262 0.000 0.766 37 E HN 0.514 nan 8.360 nan 0.000 0.449 38 T N 1.500 116.130 114.554 0.128 0.000 2.665 38 T HA -0.173 4.193 4.350 0.027 0.000 0.268 38 T C 1.681 176.503 174.700 0.203 0.000 1.035 38 T CA 1.160 63.337 62.100 0.128 0.000 1.151 38 T CB -0.184 68.714 68.868 0.050 0.000 0.862 38 T HN 0.067 nan 8.240 nan 0.000 0.438 39 L N 0.966 122.301 121.223 0.185 0.000 2.551 39 L HA 0.126 4.482 4.340 0.027 0.000 0.228 39 L C 2.346 179.332 176.870 0.193 0.000 1.153 39 L CA 1.082 56.032 54.840 0.183 0.000 0.851 39 L CB -0.619 41.533 42.059 0.156 0.000 0.959 39 L HN 0.346 nan 8.230 nan 0.000 0.451 40 E N -0.840 119.509 120.200 0.249 0.000 2.170 40 E HA -0.194 4.172 4.350 0.027 0.000 0.191 40 E C 2.123 178.856 176.600 0.222 0.000 0.981 40 E CA 0.417 56.952 56.400 0.224 0.000 0.830 40 E CB -0.021 29.860 29.700 0.301 0.000 0.775 40 E HN 0.371 nan 8.360 nan 0.000 0.470 41 F N 1.679 121.688 119.950 0.099 0.000 2.102 41 F HA -0.135 4.400 4.527 0.012 0.000 0.298 41 F C 2.041 177.866 175.800 0.042 0.000 1.105 41 F CA 1.280 59.319 58.000 0.066 0.000 1.239 41 F CB -0.391 38.644 39.000 0.058 0.000 0.991 41 F HN 0.035 nan 8.300 nan 0.000 0.474 42 L N -0.380 120.865 121.223 0.037 0.000 2.056 42 L HA -0.060 4.296 4.340 0.027 0.000 0.207 42 L C 2.488 179.285 176.870 -0.122 0.000 1.078 42 L CA 1.569 56.358 54.840 -0.085 0.000 0.749 42 L CB -1.171 40.932 42.059 0.074 0.000 0.901 42 L HN 0.328 nan 8.230 nan 0.000 0.433 43 G N -0.945 107.842 108.800 -0.023 0.000 2.448 43 G HA2 -0.329 3.647 3.960 0.027 0.000 0.219 43 G HA3 -0.329 3.647 3.960 0.027 0.000 0.219 43 G C 1.221 176.078 174.900 -0.071 0.000 1.127 43 G CA 0.820 45.901 45.100 -0.032 0.000 0.766 43 G HN 0.385 nan 8.290 nan 0.000 0.552 44 D N 1.101 121.470 120.400 -0.052 0.000 2.123 44 D HA -0.043 4.613 4.640 0.027 0.000 0.196 44 D C 2.707 178.935 176.300 -0.120 0.000 0.992 44 D CA 1.364 55.351 54.000 -0.022 0.000 0.833 44 D CB -0.348 40.418 40.800 -0.056 0.000 0.954 44 D HN 0.245 nan 8.370 nan 0.000 0.455 45 A N -0.025 122.652 122.820 -0.238 0.000 1.929 45 A HA -0.048 4.288 4.320 0.027 0.000 0.216 45 A C 2.197 179.576 177.584 -0.342 0.000 1.176 45 A CA 0.949 52.825 52.037 -0.267 0.000 0.628 45 A CB -0.729 18.083 19.000 -0.314 0.000 0.816 45 A HN 0.328 nan 8.150 nan 0.000 0.444 46 L N 0.090 121.044 121.223 -0.448 0.000 1.970 46 L HA -0.140 4.215 4.340 0.027 0.000 0.212 46 L C 2.487 178.631 176.870 -1.210 0.000 1.071 46 L CA 2.114 56.496 54.840 -0.762 0.000 0.751 46 L CB -0.578 41.098 42.059 -0.639 0.000 0.889 46 L HN 0.184 nan 8.230 nan 0.000 0.432 47 V N 0.149 119.561 119.914 -0.837 0.000 2.332 47 V HA -0.317 3.818 4.120 0.027 0.000 0.248 47 V C 2.389 178.219 176.094 -0.440 0.000 1.055 47 V CA 1.856 63.689 62.300 -0.778 0.000 1.038 47 V CB -1.154 30.396 31.823 -0.454 0.000 0.651 47 V HN 0.624 nan 8.190 nan 0.000 0.450 48 N N 0.661 119.228 118.700 -0.221 0.000 2.007 48 N HA -0.276 4.480 4.740 0.027 0.000 0.197 48 N C 1.748 177.206 175.510 -0.087 0.000 1.050 48 N CA 2.250 55.260 53.050 -0.067 0.000 0.856 48 N CB -0.537 37.919 38.487 -0.051 0.000 1.050 48 N HN 0.395 nan 8.380 nan 0.000 0.423 49 F N 0.580 120.334 119.950 -0.328 0.000 2.063 49 F HA -0.247 4.295 4.527 0.026 0.000 0.298 49 F C 1.805 177.552 175.800 -0.088 0.000 1.105 49 F CA 1.532 59.374 58.000 -0.263 0.000 1.215 49 F CB -1.076 37.688 39.000 -0.394 0.000 0.972 49 F HN 0.043 nan 8.300 nan 0.000 0.483 50 F N 1.113 120.719 119.950 -0.573 0.000 2.026 50 F HA -0.193 4.350 4.527 0.026 0.000 0.296 50 F C 2.334 178.062 175.800 -0.120 0.000 1.133 50 F CA 1.841 59.552 58.000 -0.481 0.000 1.188 50 F CB -1.830 36.828 39.000 -0.571 0.000 0.968 50 F HN 0.097 nan 8.300 nan 0.000 0.476 51 I N -1.308 119.385 120.570 0.205 0.000 2.394 51 I HA -0.120 4.065 4.170 0.027 0.000 0.251 51 I C 2.125 178.275 176.117 0.055 0.000 1.136 51 I CA 0.568 61.964 61.300 0.160 0.000 1.425 51 I CB -1.944 36.188 38.000 0.219 0.000 1.079 51 I HN -0.057 nan 8.210 nan 0.000 0.425 52 V N 1.659 121.598 119.914 0.042 0.000 2.287 52 V HA -0.310 3.826 4.120 0.027 0.000 0.248 52 V C 2.536 178.658 176.094 0.048 0.000 1.053 52 V CA 2.462 64.787 62.300 0.042 0.000 1.027 52 V CB -0.868 30.991 31.823 0.061 0.000 0.646 52 V HN 0.568 nan 8.190 nan 0.000 0.447 53 D N 0.206 120.629 120.400 0.037 0.000 2.084 53 D HA -0.165 4.491 4.640 0.027 0.000 0.194 53 D C 2.129 178.470 176.300 0.068 0.000 0.990 53 D CA 1.584 55.626 54.000 0.070 0.000 0.826 53 D CB -0.144 40.685 40.800 0.049 0.000 0.971 53 D HN 0.394 nan 8.370 nan 0.000 0.453 54 L N 0.309 121.526 121.223 -0.010 0.000 2.089 54 L HA -0.224 4.132 4.340 0.027 0.000 0.213 54 L C 2.687 179.575 176.870 0.031 0.000 1.079 54 L CA 0.847 55.629 54.840 -0.097 0.000 0.758 54 L CB -0.540 41.317 42.059 -0.338 0.000 0.891 54 L HN 0.186 nan 8.230 nan 0.000 0.433 55 L N -0.463 120.777 121.223 0.027 0.000 1.993 55 L HA -0.100 4.256 4.340 0.027 0.000 0.206 55 L C 2.277 179.201 176.870 0.091 0.000 1.074 55 L CA 1.582 56.453 54.840 0.050 0.000 0.746 55 L CB -0.553 41.517 42.059 0.018 0.000 0.896 55 L HN -0.084 nan 8.230 nan 0.000 0.435 56 V N 0.298 120.263 119.914 0.083 0.000 3.244 56 V HA -0.272 3.864 4.120 0.027 0.000 0.273 56 V C 2.255 178.406 176.094 0.095 0.000 1.180 56 V CA 1.893 64.245 62.300 0.087 0.000 1.182 56 V CB -1.107 30.768 31.823 0.086 0.000 0.796 56 V HN 0.711 nan 8.190 nan 0.000 0.543 57 Q N -1.295 118.584 119.800 0.131 0.000 2.627 57 Q HA 0.014 4.369 4.340 0.027 0.000 0.201 57 Q C 1.884 177.932 176.000 0.081 0.000 0.912 57 Q CA 0.185 56.060 55.803 0.119 0.000 0.877 57 Q CB 0.076 28.937 28.738 0.205 0.000 1.125 57 Q HN 0.533 nan 8.270 nan 0.000 0.637 58 Y N 1.816 122.117 120.300 0.002 0.000 2.583 58 Y HA 0.099 4.665 4.550 0.027 0.000 0.293 58 Y C 0.797 176.712 175.900 0.024 0.000 1.157 58 Y CA 0.410 58.513 58.100 0.004 0.000 1.315 58 Y CB 0.047 38.497 38.460 -0.017 0.000 1.021 58 Y HN 0.068 nan 8.280 nan 0.000 0.536 59 S N 0.333 116.134 115.700 0.168 0.000 2.537 59 S HA 0.060 4.546 4.470 0.027 0.000 0.286 59 S C -1.643 173.041 174.600 0.139 0.000 1.299 59 S CA -1.088 57.205 58.200 0.155 0.000 1.067 59 S CB 1.212 64.503 63.200 0.152 0.000 0.864 59 S HN 0.048 nan 8.310 nan 0.000 0.494 60 P HA -0.057 nan 4.420 nan 0.000 0.215 60 P C 0.119 177.435 177.300 0.027 0.000 1.153 60 P CA 1.151 64.306 63.100 0.092 0.000 0.853 60 P CB 0.025 31.794 31.700 0.116 0.000 0.788 61 N N -0.827 117.913 118.700 0.068 0.000 2.407 61 N HA 0.128 4.883 4.740 0.027 0.000 0.277 61 N C 0.346 175.918 175.510 0.104 0.000 0.995 61 N CA -0.504 52.504 53.050 -0.070 0.000 0.903 61 N CB 0.769 38.907 38.487 -0.583 0.000 1.218 61 N HN -0.225 nan 8.380 nan 0.000 0.487 62 K N 1.414 121.839 120.400 0.041 0.000 2.525 62 K HA -0.021 4.315 4.320 0.027 0.000 0.192 62 K C 0.456 177.099 176.600 0.072 0.000 1.029 62 K CA 0.092 56.417 56.287 0.063 0.000 1.029 62 K CB 0.013 32.531 32.500 0.030 0.000 0.814 62 K HN 0.384 nan 8.250 nan 0.000 0.503 63 R N 2.030 122.570 120.500 0.068 0.000 2.583 63 R HA -0.110 4.246 4.340 0.027 0.000 0.274 63 R C 1.271 177.641 176.300 0.116 0.000 0.998 63 R CA 0.428 56.572 56.100 0.073 0.000 1.081 63 R CB 0.350 30.683 30.300 0.054 0.000 0.940 63 R HN 0.037 nan 8.270 nan 0.000 0.413 64 E N 2.997 123.240 120.200 0.071 0.000 2.072 64 E HA -0.106 4.260 4.350 0.027 0.000 0.191 64 E C 1.383 178.022 176.600 0.064 0.000 0.985 64 E CA 1.789 58.224 56.400 0.058 0.000 0.801 64 E CB -0.128 29.592 29.700 0.034 0.000 0.750 64 E HN 0.854 nan 8.360 nan 0.000 0.452 65 G N -0.376 108.466 108.800 0.071 0.000 2.448 65 G HA2 -0.232 3.744 3.960 0.027 0.000 0.218 65 G HA3 -0.232 3.744 3.960 0.027 0.000 0.218 65 G C 1.314 176.282 174.900 0.112 0.000 1.135 65 G CA 0.174 45.312 45.100 0.063 0.000 0.784 65 G HN 0.276 nan 8.290 nan 0.000 0.543 66 F N 0.813 120.751 119.950 -0.020 0.000 2.748 66 F HA 0.316 4.859 4.527 0.027 0.000 0.299 66 F C 2.032 177.827 175.800 -0.008 0.000 1.154 66 F CA 0.183 58.173 58.000 -0.018 0.000 1.446 66 F CB 0.164 39.153 39.000 -0.019 0.000 1.112 66 F HN 0.021 nan 8.300 nan 0.000 0.584 67 L N -1.850 119.382 121.223 0.016 0.000 2.187 67 L HA -0.086 4.270 4.340 0.027 0.000 0.197 67 L C 2.505 179.336 176.870 -0.064 0.000 1.090 67 L CA 0.875 55.698 54.840 -0.029 0.000 0.781 67 L CB -1.122 40.952 42.059 0.025 0.000 0.956 67 L HN -0.207 nan 8.230 nan 0.000 0.463 68 S N 0.265 115.943 115.700 -0.037 0.000 2.380 68 S HA -0.141 4.345 4.470 0.027 0.000 0.229 68 S C -0.552 174.015 174.600 -0.054 0.000 1.043 68 S CA 1.733 59.911 58.200 -0.036 0.000 1.038 68 S CB -1.187 61.999 63.200 -0.023 0.000 0.872 68 S HN 0.204 nan 8.310 nan 0.000 0.456 69 P HA -0.045 nan 4.420 nan 0.000 0.218 69 P C 1.154 178.396 177.300 -0.097 0.000 1.146 69 P CA 0.910 63.953 63.100 -0.095 0.000 0.813 69 P CB 0.036 31.659 31.700 -0.130 0.000 0.778 70 L N -1.236 119.915 121.223 -0.120 0.000 2.286 70 L HA 0.064 4.420 4.340 0.027 0.000 0.203 70 L C 2.273 179.115 176.870 -0.047 0.000 1.068 70 L CA 1.273 56.061 54.840 -0.086 0.000 0.811 70 L CB -1.343 40.625 42.059 -0.151 0.000 0.989 70 L HN -0.002 nan 8.230 nan 0.000 0.467 71 K N 0.931 121.299 120.400 -0.053 0.000 2.002 71 K HA -0.165 4.171 4.320 0.027 0.000 0.209 71 K C 2.000 178.582 176.600 -0.030 0.000 1.048 71 K CA 1.678 57.942 56.287 -0.038 0.000 0.930 71 K CB 0.129 32.617 32.500 -0.019 0.000 0.714 71 K HN 0.174 nan 8.250 nan 0.000 0.438 72 A N 0.442 123.253 122.820 -0.015 0.000 1.978 72 A HA -0.211 4.125 4.320 0.027 0.000 0.220 72 A C 2.027 179.619 177.584 0.012 0.000 1.170 72 A CA 1.579 53.611 52.037 -0.009 0.000 0.636 72 A CB -0.743 18.253 19.000 -0.007 0.000 0.810 72 A HN 0.640 nan 8.150 nan 0.000 0.448 73 Y N 0.245 120.473 120.300 -0.120 0.000 2.176 73 Y HA 0.033 4.600 4.550 0.028 0.000 0.291 73 Y C 1.755 177.544 175.900 -0.185 0.000 1.122 73 Y CA 1.368 59.377 58.100 -0.152 0.000 1.128 73 Y CB -0.489 37.842 38.460 -0.215 0.000 1.005 73 Y HN 0.156 nan 8.280 nan 0.000 0.509 74 L N 0.451 121.333 121.223 -0.569 0.000 2.447 74 L HA -0.154 4.202 4.340 0.027 0.000 0.225 74 L C 1.206 178.129 176.870 0.089 0.000 1.148 74 L CA 1.128 55.578 54.840 -0.650 0.000 0.808 74 L CB -0.374 41.461 42.059 -0.373 0.000 0.928 74 L HN 0.338 nan 8.230 nan 0.000 0.448 75 I N -1.690 118.904 120.570 0.040 0.000 4.009 75 I HA 0.052 4.237 4.170 0.027 0.000 0.331 75 I C 1.007 176.970 176.117 -0.258 0.000 1.462 75 I CA -0.209 61.152 61.300 0.102 0.000 1.117 75 I CB 0.273 38.296 38.000 0.037 0.000 1.091 75 I HN 0.100 nan 8.210 nan 0.000 0.410 76 S N -0.157 115.459 115.700 -0.140 0.000 2.614 76 S HA 0.129 4.615 4.470 0.027 0.000 0.265 76 S C 1.056 175.524 174.600 -0.219 0.000 1.303 76 S CA -0.407 57.703 58.200 -0.149 0.000 1.000 76 S CB 1.662 64.866 63.200 0.008 0.000 0.935 76 S HN 0.350 nan 8.310 nan 0.000 0.551 77 E N 0.230 120.327 120.200 -0.172 0.000 2.204 77 E HA -0.181 4.185 4.350 0.027 0.000 0.194 77 E C 1.796 178.388 176.600 -0.014 0.000 0.989 77 E CA 1.008 57.333 56.400 -0.126 0.000 0.824 77 E CB -0.066 29.589 29.700 -0.076 0.000 0.756 77 E HN 0.881 nan 8.360 nan 0.000 0.477 78 E N -0.445 119.773 120.200 0.031 0.000 2.046 78 E HA -0.178 4.188 4.350 0.027 0.000 0.190 78 E C 1.791 178.458 176.600 0.111 0.000 0.982 78 E CA 0.751 57.201 56.400 0.085 0.000 0.800 78 E CB -0.160 29.631 29.700 0.151 0.000 0.756 78 E HN 0.245 nan 8.360 nan 0.000 0.449 79 F N 0.469 120.360 119.950 -0.098 0.000 2.128 79 F HA -0.103 4.440 4.527 0.026 0.000 0.295 79 F C 1.807 177.529 175.800 -0.130 0.000 1.100 79 F CA 1.008 58.878 58.000 -0.217 0.000 1.260 79 F CB -0.511 38.162 39.000 -0.546 0.000 1.009 79 F HN 0.037 nan 8.300 nan 0.000 0.476 80 F N 1.219 120.978 119.950 -0.320 0.000 2.115 80 F HA -0.295 4.246 4.527 0.024 0.000 0.300 80 F C 2.455 177.802 175.800 -0.755 0.000 1.092 80 F CA 1.733 59.400 58.000 -0.555 0.000 1.245 80 F CB -1.317 37.544 39.000 -0.231 0.000 0.995 80 F HN 0.124 nan 8.300 nan 0.000 0.481 81 N N -0.121 118.441 118.700 -0.230 0.000 2.171 81 N HA -0.142 4.614 4.740 0.027 0.000 0.184 81 N C 1.970 177.310 175.510 -0.284 0.000 1.021 81 N CA 0.818 53.731 53.050 -0.228 0.000 0.854 81 N CB -0.404 38.030 38.487 -0.088 0.000 0.994 81 N HN 0.179 nan 8.380 nan 0.000 0.426 82 L N 1.915 122.967 121.223 -0.286 0.000 2.129 82 L HA -0.132 4.223 4.340 0.027 0.000 0.212 82 L C 1.968 178.607 176.870 -0.385 0.000 1.087 82 L CA 1.341 56.020 54.840 -0.269 0.000 0.757 82 L CB -0.428 41.509 42.059 -0.204 0.000 0.896 82 L HN 0.146 nan 8.230 nan 0.000 0.434 83 L N -1.304 119.508 121.223 -0.686 0.000 2.034 83 L HA -0.042 4.314 4.340 0.027 0.000 0.203 83 L C 2.566 179.191 176.870 -0.408 0.000 1.074 83 L CA 0.983 55.362 54.840 -0.768 0.000 0.748 83 L CB -1.030 40.155 42.059 -1.457 0.000 0.905 83 L HN 0.254 nan 8.230 nan 0.000 0.439 84 A N -0.473 122.020 122.820 -0.545 0.000 2.194 84 A HA -0.277 4.059 4.320 0.027 0.000 0.220 84 A C 2.097 179.703 177.584 0.036 0.000 1.162 84 A CA 1.661 53.623 52.037 -0.125 0.000 0.674 84 A CB -0.510 18.399 19.000 -0.151 0.000 0.789 84 A HN 0.455 nan 8.150 nan 0.000 0.470 85 Q N 0.203 119.980 119.800 -0.039 0.000 1.921 85 Q HA -0.192 4.164 4.340 0.027 0.000 0.208 85 Q C 1.894 177.950 176.000 0.093 0.000 0.994 85 Q CA 2.355 58.175 55.803 0.028 0.000 0.857 85 Q CB -0.261 28.462 28.738 -0.025 0.000 0.925 85 Q HN 0.621 nan 8.270 nan 0.000 0.421 86 K N -0.331 120.121 120.400 0.086 0.000 2.242 86 K HA -0.214 4.122 4.320 0.027 0.000 0.206 86 K C 1.802 178.484 176.600 0.135 0.000 1.045 86 K CA 1.280 57.632 56.287 0.108 0.000 0.930 86 K CB -0.291 32.283 32.500 0.124 0.000 0.726 86 K HN 0.192 nan 8.250 nan 0.000 0.462 87 L N 0.972 122.307 121.223 0.186 0.000 2.418 87 L HA 0.007 4.363 4.340 0.027 0.000 0.218 87 L C -0.343 176.649 176.870 0.204 0.000 1.125 87 L CA 0.965 55.920 54.840 0.192 0.000 0.835 87 L CB -0.131 42.089 42.059 0.268 0.000 0.953 87 L HN 0.121 nan 8.230 nan 0.000 0.454 88 E N -0.966 119.362 120.200 0.214 0.000 2.257 88 E HA -0.262 4.104 4.350 0.027 0.000 0.217 88 E C 0.869 177.632 176.600 0.271 0.000 1.248 88 E CA 0.737 57.273 56.400 0.227 0.000 0.691 88 E CB -1.545 28.268 29.700 0.188 0.000 1.185 88 E HN 0.516 nan 8.360 nan 0.000 0.377 89 L N 0.978 122.383 121.223 0.303 0.000 1.890 89 L HA -0.208 4.148 4.340 0.027 0.000 0.219 89 L C 2.538 179.535 176.870 0.211 0.000 1.104 89 L CA 1.590 56.619 54.840 0.314 0.000 0.792 89 L CB -0.392 41.837 42.059 0.284 0.000 0.887 89 L HN 0.824 nan 8.230 nan 0.000 0.432 90 H N 0.186 119.340 119.070 0.140 0.000 2.371 90 H HA -0.372 4.199 4.556 0.026 0.000 0.274 90 H C 1.766 177.114 175.328 0.033 0.000 1.152 90 H CA 2.575 58.672 56.048 0.082 0.000 1.118 90 H CB -1.420 28.368 29.762 0.043 0.000 1.372 90 H HN 0.373 nan 8.280 nan 0.000 0.466 91 K N 0.022 119.947 120.400 -0.791 0.000 2.442 91 K HA -0.088 4.248 4.320 0.027 0.000 0.200 91 K C 1.522 177.766 176.600 -0.593 0.000 1.045 91 K CA 1.630 57.503 56.287 -0.691 0.000 0.937 91 K CB -0.120 31.843 32.500 -0.895 0.000 0.757 91 K HN 0.320 nan 8.250 nan 0.000 0.474 92 F N -0.438 119.426 119.950 -0.144 0.000 2.694 92 F HA 0.214 4.757 4.527 0.028 0.000 0.292 92 F C 0.919 176.670 175.800 -0.082 0.000 1.121 92 F CA -0.629 57.313 58.000 -0.098 0.000 1.352 92 F CB 0.317 39.269 39.000 -0.080 0.000 1.107 92 F HN -0.119 nan 8.300 nan 0.000 0.597 93 I N 2.828 123.472 120.570 0.123 0.000 2.587 93 I HA 0.056 4.242 4.170 0.027 0.000 0.284 93 I C 0.208 176.322 176.117 -0.004 0.000 1.134 93 I CA -0.090 61.260 61.300 0.084 0.000 1.410 93 I CB 0.269 38.351 38.000 0.137 0.000 1.392 93 I HN 0.042 nan 8.210 nan 0.000 0.545 94 R N 8.304 128.745 120.500 -0.099 0.000 2.419 94 R HA 0.384 4.740 4.340 0.027 0.000 0.305 94 R C -0.512 175.717 176.300 -0.118 0.000 1.242 94 R CA -0.283 55.597 56.100 -0.366 0.000 1.105 94 R CB 0.314 30.091 30.300 -0.872 0.000 1.116 94 R HN 0.534 nan 8.270 nan 0.000 0.523 95 I N 2.048 122.638 120.570 0.033 0.000 2.689 95 I HA 0.198 4.384 4.170 0.027 0.000 0.299 95 I C -0.173 176.016 176.117 0.121 0.000 1.059 95 I CA -1.191 60.172 61.300 0.105 0.000 1.055 95 I CB 1.998 40.027 38.000 0.047 0.000 1.243 95 I HN 0.456 nan 8.210 nan 0.000 0.425 96 K N 5.763 126.201 120.400 0.063 0.000 2.550 96 K HA -0.032 4.303 4.320 0.027 0.000 0.280 96 K C 0.279 176.887 176.600 0.013 0.000 0.987 96 K CA -0.153 56.160 56.287 0.042 0.000 1.048 96 K CB 0.511 32.988 32.500 -0.038 0.000 0.879 96 K HN 0.481 nan 8.250 nan 0.000 0.491 97 R N 2.306 122.826 120.500 0.034 0.000 2.638 97 R HA -0.061 4.295 4.340 0.027 0.000 0.268 97 R C 0.307 176.606 176.300 -0.001 0.000 1.006 97 R CA 1.494 57.607 56.100 0.021 0.000 1.088 97 R CB -0.379 29.934 30.300 0.022 0.000 0.950 97 R HN 1.002 nan 8.270 nan 0.000 0.419 98 G N 2.804 111.604 108.800 0.001 0.000 2.359 98 G HA2 -0.288 3.688 3.960 0.027 0.000 0.298 98 G HA3 -0.288 3.688 3.960 0.027 0.000 0.298 98 G C 0.336 175.227 174.900 -0.016 0.000 1.030 98 G CA 1.040 46.137 45.100 -0.005 0.000 1.149 98 G HN 0.627 nan 8.290 nan 0.000 0.512 99 K N -0.707 119.679 120.400 -0.023 0.000 2.524 99 K HA 0.201 4.537 4.320 0.027 0.000 0.181 99 K C 0.480 177.062 176.600 -0.029 0.000 1.665 99 K CA -0.109 56.152 56.287 -0.043 0.000 1.037 99 K CB -0.281 32.156 32.500 -0.105 0.000 1.476 99 K HN 0.613 nan 8.250 nan 0.000 0.583 100 I N 1.969 122.539 120.570 0.000 0.000 2.581 100 I HA 0.342 4.528 4.170 0.027 0.000 0.288 100 I C -0.732 175.410 176.117 0.041 0.000 1.047 100 I CA -0.103 61.219 61.300 0.037 0.000 1.374 100 I CB 0.584 38.615 38.000 0.051 0.000 1.423 100 I HN 0.524 nan 8.210 nan 0.000 0.549 101 N N 2.444 121.181 118.700 0.062 0.000 3.339 101 N HA 0.131 4.887 4.740 0.027 0.000 0.275 101 N C -0.618 174.923 175.510 0.052 0.000 1.514 101 N CA -0.797 52.280 53.050 0.045 0.000 0.879 101 N CB 0.459 38.974 38.487 0.047 0.000 1.557 101 N HN 0.460 nan 8.380 nan 0.000 0.524 102 E N -0.874 119.346 120.200 0.033 0.000 2.274 102 E HA -0.068 4.298 4.350 0.027 0.000 0.194 102 E C 0.538 177.167 176.600 0.048 0.000 0.996 102 E CA 1.501 57.918 56.400 0.029 0.000 0.840 102 E CB -0.176 29.530 29.700 0.010 0.000 0.772 102 E HN 0.589 nan 8.360 nan 0.000 0.491 103 T N 1.543 116.133 114.554 0.060 0.000 2.770 103 T HA -0.077 4.289 4.350 0.027 0.000 0.263 103 T C 1.852 176.614 174.700 0.104 0.000 1.039 103 T CA 0.597 62.740 62.100 0.072 0.000 1.142 103 T CB -0.001 68.914 68.868 0.080 0.000 0.868 103 T HN 0.083 nan 8.240 nan 0.000 0.435 104 I N 1.189 121.850 120.570 0.152 0.000 2.335 104 I HA -0.101 4.085 4.170 0.027 0.000 0.251 104 I C 2.211 178.387 176.117 0.098 0.000 1.129 104 I CA 1.319 62.750 61.300 0.219 0.000 1.402 104 I CB -1.147 37.041 38.000 0.314 0.000 1.069 104 I HN 0.310 nan 8.210 nan 0.000 0.424 105 I N 0.611 121.243 120.570 0.102 0.000 2.277 105 I HA -0.088 4.098 4.170 0.027 0.000 0.243 105 I C 2.739 178.944 176.117 0.146 0.000 1.094 105 I CA 1.219 62.585 61.300 0.110 0.000 1.393 105 I CB -0.866 37.196 38.000 0.102 0.000 1.078 105 I HN 0.176 nan 8.210 nan 0.000 0.417 106 G N 0.852 109.737 108.800 0.141 0.000 2.440 106 G HA2 -0.240 3.736 3.960 0.027 0.000 0.218 106 G HA3 -0.240 3.736 3.960 0.027 0.000 0.218 106 G C 1.238 176.334 174.900 0.327 0.000 1.154 106 G CA 1.057 46.313 45.100 0.260 0.000 0.767 106 G HN 0.304 nan 8.290 nan 0.000 0.552 107 D N -0.126 120.337 120.400 0.104 0.000 2.149 107 D HA -0.064 4.592 4.640 0.027 0.000 0.201 107 D C 2.581 178.756 176.300 -0.207 0.000 0.972 107 D CA 0.761 54.753 54.000 -0.014 0.000 0.835 107 D CB -0.444 40.307 40.800 -0.081 0.000 0.966 107 D HN 0.195 nan 8.370 nan 0.000 0.476 108 V N 0.659 120.366 119.914 -0.345 0.000 2.453 108 V HA -0.189 3.946 4.120 0.027 0.000 0.247 108 V C 2.060 178.146 176.094 -0.014 0.000 1.048 108 V CA 1.113 63.209 62.300 -0.340 0.000 1.049 108 V CB -0.489 31.205 31.823 -0.215 0.000 0.672 108 V HN 0.016 nan 8.190 nan 0.000 0.457 109 F N 2.530 122.480 119.950 -0.000 0.000 2.065 109 F HA -0.253 4.293 4.527 0.032 0.000 0.298 109 F C 2.431 178.345 175.800 0.189 0.000 1.112 109 F CA 2.650 60.706 58.000 0.094 0.000 1.212 109 F CB -0.630 38.449 39.000 0.132 0.000 0.975 109 F HN 0.512 nan 8.300 nan 0.000 0.476 110 E N 0.575 120.863 120.200 0.146 0.000 2.072 110 E HA -0.143 4.223 4.350 0.027 0.000 0.191 110 E C 2.248 178.878 176.600 0.051 0.000 0.985 110 E CA 1.045 57.490 56.400 0.075 0.000 0.801 110 E CB -0.914 28.953 29.700 0.279 0.000 0.750 110 E HN 0.401 nan 8.360 nan 0.000 0.452 111 A N 2.310 125.154 122.820 0.039 0.000 2.076 111 A HA -0.108 4.228 4.320 0.027 0.000 0.220 111 A C 2.218 179.818 177.584 0.027 0.000 1.160 111 A CA 1.094 53.165 52.037 0.057 0.000 0.653 111 A CB -0.562 18.475 19.000 0.060 0.000 0.801 111 A HN 0.403 nan 8.150 nan 0.000 0.455 112 L N -1.675 119.507 121.223 -0.068 0.000 2.072 112 L HA -0.088 4.268 4.340 0.027 0.000 0.205 112 L C 2.034 178.794 176.870 -0.184 0.000 1.079 112 L CA 1.932 56.668 54.840 -0.173 0.000 0.752 112 L CB -1.117 40.748 42.059 -0.323 0.000 0.906 112 L HN 0.632 nan 8.230 nan 0.000 0.436 113 W N 0.331 121.558 121.300 -0.122 0.000 2.467 113 W HA 0.008 4.681 4.660 0.022 0.000 0.275 113 W C 2.619 179.149 176.519 0.018 0.000 1.239 113 W CA 1.087 58.384 57.345 -0.081 0.000 1.266 113 W CB -0.254 29.087 29.460 -0.198 0.000 1.112 113 W HN 0.274 nan 8.180 nan 0.000 0.576 114 A N 0.100 123.046 122.820 0.211 0.000 2.066 114 A HA 0.123 4.459 4.320 0.027 0.000 0.218 114 A C 2.028 179.771 177.584 0.266 0.000 1.157 114 A CA 1.577 53.748 52.037 0.224 0.000 0.670 114 A CB -0.832 18.261 19.000 0.154 0.000 0.804 114 A HN 0.150 nan 8.150 nan 0.000 0.453 115 A N -0.510 122.450 122.820 0.233 0.000 1.930 115 A HA 0.128 4.464 4.320 0.027 0.000 0.215 115 A C 2.129 179.972 177.584 0.432 0.000 1.176 115 A CA 1.419 53.648 52.037 0.319 0.000 0.632 115 A CB -0.642 18.508 19.000 0.249 0.000 0.819 115 A HN 0.302 nan 8.150 nan 0.000 0.445 116 V N -1.148 118.922 119.914 0.259 0.000 2.307 116 V HA -0.267 3.869 4.120 0.027 0.000 0.245 116 V C 2.328 178.410 176.094 -0.019 0.000 1.045 116 V CA 2.085 64.280 62.300 -0.174 0.000 1.024 116 V CB -1.099 30.524 31.823 -0.333 0.000 0.651 116 V HN 0.684 nan 8.190 nan 0.000 0.449 117 Y N 0.770 121.095 120.300 0.042 0.000 2.053 117 Y HA -0.262 4.302 4.550 0.024 0.000 0.277 117 Y C 2.305 178.258 175.900 0.088 0.000 1.159 117 Y CA 1.805 59.957 58.100 0.087 0.000 1.125 117 Y CB -0.435 38.088 38.460 0.105 0.000 0.969 117 Y HN 0.156 nan 8.280 nan 0.000 0.492 118 I N 0.033 120.636 120.570 0.055 0.000 2.361 118 I HA -0.274 3.912 4.170 0.027 0.000 0.251 118 I C 2.028 178.147 176.117 0.003 0.000 1.133 118 I CA 1.728 63.003 61.300 -0.042 0.000 1.413 118 I CB -0.427 37.626 38.000 0.088 0.000 1.073 118 I HN 0.261 nan 8.210 nan 0.000 0.424 119 D N 0.669 121.127 120.400 0.096 0.000 2.178 119 D HA -0.120 4.536 4.640 0.027 0.000 0.202 119 D C 1.585 177.936 176.300 0.086 0.000 0.974 119 D CA 1.090 55.171 54.000 0.135 0.000 0.841 119 D CB 0.086 40.999 40.800 0.188 0.000 0.953 119 D HN 0.261 nan 8.370 nan 0.000 0.478 120 S N -0.907 114.825 115.700 0.052 0.000 2.945 120 S HA 0.413 4.899 4.470 0.027 0.000 0.227 120 S C 1.179 175.726 174.600 -0.090 0.000 1.353 120 S CA -0.004 58.207 58.200 0.018 0.000 1.236 120 S CB -0.215 63.072 63.200 0.145 0.000 1.069 120 S HN 0.305 nan 8.310 nan 0.000 0.509 121 G N 2.327 111.065 108.800 -0.104 0.000 2.422 121 G HA2 -0.354 3.622 3.960 0.027 0.000 0.301 121 G HA3 -0.354 3.622 3.960 0.027 0.000 0.301 121 G C 0.229 174.981 174.900 -0.246 0.000 0.981 121 G CA 0.251 45.267 45.100 -0.140 0.000 0.994 121 G HN 0.845 nan 8.290 nan 0.000 0.514 122 R N -0.905 119.302 120.500 -0.489 0.000 2.730 122 R HA -0.158 4.198 4.340 0.027 0.000 0.290 122 R C -0.719 175.336 176.300 -0.409 0.000 0.964 122 R CA 1.072 56.513 56.100 -1.097 0.000 0.782 122 R CB -0.858 28.966 30.300 -0.792 0.000 2.060 122 R HN 0.466 nan 8.270 nan 0.000 0.503 123 D N 0.796 121.145 120.400 -0.085 0.000 2.408 123 D HA 0.371 5.027 4.640 0.027 0.000 0.261 123 D C 0.982 177.555 176.300 0.455 0.000 1.190 123 D CA 0.419 54.548 54.000 0.216 0.000 0.910 123 D CB 1.165 42.074 40.800 0.182 0.000 1.097 123 D HN 0.400 nan 8.370 nan 0.000 0.522 124 A N 4.295 127.413 122.820 0.497 0.000 1.859 124 A HA -0.258 4.078 4.320 0.027 0.000 0.217 124 A C 1.899 179.667 177.584 0.307 0.000 1.198 124 A CA 1.312 53.593 52.037 0.407 0.000 0.629 124 A CB -0.334 18.835 19.000 0.282 0.000 0.830 124 A HN 0.582 nan 8.150 nan 0.000 0.446 125 N N -0.960 117.877 118.700 0.229 0.000 2.061 125 N HA -0.191 4.564 4.740 0.027 0.000 0.193 125 N C 1.527 177.091 175.510 0.090 0.000 1.030 125 N CA 1.806 54.934 53.050 0.130 0.000 0.856 125 N CB -0.705 37.855 38.487 0.122 0.000 1.023 125 N HN 0.535 nan 8.380 nan 0.000 0.424 126 F N 2.222 122.184 119.950 0.019 0.000 2.046 126 F HA -0.176 4.364 4.527 0.022 0.000 0.297 126 F C 2.344 178.117 175.800 -0.045 0.000 1.123 126 F CA 1.541 59.533 58.000 -0.012 0.000 1.199 126 F CB -0.942 38.064 39.000 0.011 0.000 0.972 126 F HN -0.042 nan 8.300 nan 0.000 0.474 127 T N 1.011 115.525 114.554 -0.066 0.000 2.708 127 T HA -0.230 4.136 4.350 0.027 0.000 0.266 127 T C 2.099 176.565 174.700 -0.391 0.000 1.037 127 T CA 1.660 63.668 62.100 -0.154 0.000 1.146 127 T CB -0.454 68.565 68.868 0.252 0.000 0.865 127 T HN 0.284 nan 8.240 nan 0.000 0.435 128 R N 1.008 121.238 120.500 -0.449 0.000 2.094 128 R HA -0.187 4.169 4.340 0.027 0.000 0.239 128 R C 2.392 178.040 176.300 -1.087 0.000 1.137 128 R CA 1.915 57.328 56.100 -1.146 0.000 0.943 128 R CB -0.249 29.687 30.300 -0.608 0.000 0.850 128 R HN 0.246 nan 8.270 nan 0.000 0.433 129 E N 0.471 120.263 120.200 -0.679 0.000 2.085 129 E HA -0.190 4.176 4.350 0.027 0.000 0.194 129 E C 1.812 178.184 176.600 -0.381 0.000 0.994 129 E CA 1.154 57.247 56.400 -0.512 0.000 0.801 129 E CB -0.279 29.261 29.700 -0.267 0.000 0.743 129 E HN 0.310 nan 8.360 nan 0.000 0.453 130 L N -0.278 120.702 121.223 -0.404 0.000 2.191 130 L HA -0.050 4.306 4.340 0.027 0.000 0.212 130 L C 1.921 178.707 176.870 -0.140 0.000 1.103 130 L CA 1.463 56.137 54.840 -0.276 0.000 0.769 130 L CB -0.503 41.334 42.059 -0.371 0.000 0.908 130 L HN 0.213 nan 8.230 nan 0.000 0.438 131 F N -1.696 117.968 119.950 -0.477 0.000 2.259 131 F HA -0.160 4.385 4.527 0.030 0.000 0.298 131 F C 1.790 177.473 175.800 -0.195 0.000 1.088 131 F CA 1.185 58.822 58.000 -0.604 0.000 1.358 131 F CB -0.165 38.063 39.000 -1.288 0.000 1.040 131 F HN 0.109 nan 8.300 nan 0.000 0.505 132 Y N 0.614 120.663 120.300 -0.418 0.000 2.243 132 Y HA -0.034 4.532 4.550 0.028 0.000 0.293 132 Y C 2.511 178.204 175.900 -0.345 0.000 1.124 132 Y CA 0.863 58.742 58.100 -0.369 0.000 1.159 132 Y CB -1.370 36.942 38.460 -0.247 0.000 1.008 132 Y HN 0.053 nan 8.280 nan 0.000 0.527 133 K N 0.632 120.958 120.400 -0.123 0.000 2.059 133 K HA -0.210 4.126 4.320 0.027 0.000 0.212 133 K C 1.789 178.236 176.600 -0.255 0.000 1.050 133 K CA 1.884 58.077 56.287 -0.157 0.000 0.927 133 K CB -0.376 32.040 32.500 -0.141 0.000 0.714 133 K HN 0.282 nan 8.250 nan 0.000 0.447 134 L N -0.816 120.147 121.223 -0.435 0.000 2.049 134 L HA -0.017 4.339 4.340 0.027 0.000 0.203 134 L C 0.813 177.247 176.870 -0.726 0.000 1.074 134 L CA 0.602 55.027 54.840 -0.691 0.000 0.749 134 L CB -0.131 41.262 42.059 -1.109 0.000 0.907 134 L HN 0.041 nan 8.230 nan 0.000 0.439 135 F N 0.361 120.101 119.950 -0.351 0.000 2.701 135 F HA 0.287 4.829 4.527 0.024 0.000 0.315 135 F C 1.143 176.718 175.800 -0.376 0.000 1.277 135 F CA -0.459 57.305 58.000 -0.392 0.000 1.180 135 F CB 0.002 38.634 39.000 -0.614 0.000 1.273 135 F HN -0.064 nan 8.300 nan 0.000 0.532 136 K N 0.403 120.704 120.400 -0.164 0.000 2.504 136 K HA 0.053 4.389 4.320 0.027 0.000 0.203 136 K C 1.622 178.116 176.600 -0.176 0.000 1.350 136 K CA 0.289 56.432 56.287 -0.240 0.000 0.953 136 K CB 0.218 32.523 32.500 -0.326 0.000 1.243 136 K HN 0.311 nan 8.250 nan 0.000 0.534 137 E N 0.797 120.927 120.200 -0.117 0.000 2.338 137 E HA -0.173 4.193 4.350 0.027 0.000 0.197 137 E C 0.424 177.004 176.600 -0.033 0.000 1.007 137 E CA 1.410 57.768 56.400 -0.071 0.000 0.849 137 E CB 0.235 29.905 29.700 -0.050 0.000 0.774 137 E HN 0.320 nan 8.360 nan 0.000 0.506 138 D N 0.578 120.968 120.400 -0.018 0.000 2.107 138 D HA -0.105 4.551 4.640 0.027 0.000 0.204 138 D C 2.040 178.375 176.300 0.059 0.000 0.978 138 D CA 0.919 54.941 54.000 0.036 0.000 0.852 138 D CB -0.404 40.427 40.800 0.052 0.000 1.008 138 D HN 0.273 nan 8.370 nan 0.000 0.458 139 I N 0.804 121.399 120.570 0.043 0.000 2.423 139 I HA -0.209 3.977 4.170 0.027 0.000 0.254 139 I C 2.313 178.411 176.117 -0.033 0.000 1.151 139 I CA 0.373 61.694 61.300 0.035 0.000 1.421 139 I CB -0.163 37.819 38.000 -0.029 0.000 1.079 139 I HN -0.023 nan 8.210 nan 0.000 0.431 140 L N 1.017 122.192 121.223 -0.080 0.000 2.127 140 L HA -0.217 4.139 4.340 0.027 0.000 0.211 140 L C 2.552 179.428 176.870 0.011 0.000 1.089 140 L CA 2.314 57.116 54.840 -0.063 0.000 0.757 140 L CB -0.504 41.511 42.059 -0.073 0.000 0.899 140 L HN 0.357 nan 8.230 nan 0.000 0.434 141 S N -1.782 113.931 115.700 0.021 0.000 2.483 141 S HA 0.222 4.708 4.470 0.027 0.000 0.221 141 S C 1.872 176.504 174.600 0.053 0.000 1.030 141 S CA 0.170 58.394 58.200 0.040 0.000 0.925 141 S CB -0.503 62.721 63.200 0.039 0.000 0.795 141 S HN 0.349 nan 8.310 nan 0.000 0.511 142 A N 0.953 123.815 122.820 0.071 0.000 2.248 142 A HA 0.401 4.736 4.320 0.027 0.000 0.210 142 A C 1.644 179.253 177.584 0.041 0.000 1.174 142 A CA 0.635 52.731 52.037 0.098 0.000 0.750 142 A CB -0.701 18.406 19.000 0.178 0.000 0.780 142 A HN 0.640 nan 8.150 nan 0.000 0.478 143 I N -2.762 117.827 120.570 0.031 0.000 4.770 143 I HA 0.060 4.246 4.170 0.027 0.000 0.327 143 I C 1.898 178.043 176.117 0.046 0.000 1.271 143 I CA 0.159 61.472 61.300 0.023 0.000 1.320 143 I CB 0.178 38.197 38.000 0.031 0.000 1.319 143 I HN 0.201 nan 8.210 nan 0.000 0.462 144 K N 2.163 122.594 120.400 0.051 0.000 2.432 144 K HA -0.096 4.240 4.320 0.027 0.000 0.196 144 K C 1.337 177.965 176.600 0.047 0.000 1.038 144 K CA 1.206 57.527 56.287 0.056 0.000 0.986 144 K CB 0.346 32.878 32.500 0.052 0.000 0.782 144 K HN 0.499 nan 8.250 nan 0.000 0.485 145 E N -1.134 119.090 120.200 0.039 0.000 2.526 145 E HA 0.105 4.471 4.350 0.027 0.000 0.208 145 E C 0.235 176.852 176.600 0.028 0.000 0.997 145 E CA 0.105 56.526 56.400 0.035 0.000 0.961 145 E CB 0.369 30.089 29.700 0.034 0.000 1.030 145 E HN 0.150 nan 8.360 nan 0.000 0.483 146 G N 2.419 111.226 108.800 0.012 0.000 2.269 146 G HA2 -0.311 3.665 3.960 0.027 0.000 0.237 146 G HA3 -0.311 3.665 3.960 0.027 0.000 0.237 146 G C -0.513 174.362 174.900 -0.042 0.000 0.761 146 G CA 0.340 45.425 45.100 -0.026 0.000 1.141 146 G HN 0.222 nan 8.290 nan 0.000 0.319 147 R N -0.124 120.297 120.500 -0.132 0.000 2.536 147 R HA 0.768 5.124 4.340 0.027 0.000 0.279 147 R C 0.530 176.565 176.300 -0.443 0.000 1.001 147 R CA -0.300 55.603 56.100 -0.328 0.000 1.027 147 R CB 1.907 31.890 30.300 -0.530 0.000 1.096 147 R HN 0.861 nan 8.270 nan 0.000 0.502 148 V N -1.815 117.785 119.914 -0.523 0.000 3.188 148 V HA 0.335 4.471 4.120 0.027 0.000 0.305 148 V C 0.621 176.473 176.094 -0.404 0.000 1.232 148 V CA -1.200 60.870 62.300 -0.384 0.000 1.043 148 V CB 2.145 33.866 31.823 -0.169 0.000 1.068 148 V HN 0.548 nan 8.190 nan 0.000 0.439 149 K N 0.640 120.912 120.400 -0.213 0.000 1.977 149 K HA -0.079 4.257 4.320 0.027 0.000 0.218 149 K C 0.742 177.247 176.600 -0.158 0.000 1.051 149 K CA 1.951 58.162 56.287 -0.126 0.000 0.953 149 K CB -0.368 32.102 32.500 -0.050 0.000 0.727 149 K HN 0.779 nan 8.250 nan 0.000 0.445 150 K N 1.085 121.392 120.400 -0.155 0.000 2.762 150 K HA 0.083 4.419 4.320 0.027 0.000 0.292 150 K C 0.435 176.866 176.600 -0.282 0.000 1.008 150 K CA -0.404 55.782 56.287 -0.169 0.000 1.142 150 K CB -0.020 32.413 32.500 -0.112 0.000 1.490 150 K HN 0.231 nan 8.250 nan 0.000 0.581 151 D N -0.763 119.472 120.400 -0.275 0.000 2.437 151 D HA 0.050 4.706 4.640 0.027 0.000 0.259 151 D C 0.523 176.606 176.300 -0.362 0.000 1.118 151 D CA -0.319 53.422 54.000 -0.432 0.000 1.017 151 D CB 0.262 40.899 40.800 -0.271 0.000 1.120 151 D HN 0.322 nan 8.370 nan 0.000 0.541 152 Y N -0.051 120.227 120.300 -0.036 0.000 2.263 152 Y HA -0.016 4.549 4.550 0.026 0.000 0.292 152 Y C 2.521 178.443 175.900 0.037 0.000 1.130 152 Y CA 0.576 58.673 58.100 -0.005 0.000 1.179 152 Y CB -0.525 37.938 38.460 0.004 0.000 0.998 152 Y HN 0.298 nan 8.280 nan 0.000 0.532 153 K N -0.364 120.113 120.400 0.129 0.000 2.032 153 K HA -0.152 4.184 4.320 0.027 0.000 0.209 153 K C 2.010 178.692 176.600 0.138 0.000 1.048 153 K CA 2.033 58.409 56.287 0.149 0.000 0.927 153 K CB -0.503 31.968 32.500 -0.049 0.000 0.712 153 K HN 0.259 nan 8.250 nan 0.000 0.441 154 T N 1.881 116.462 114.554 0.046 0.000 2.674 154 T HA -0.101 4.265 4.350 0.027 0.000 0.265 154 T C 1.997 176.721 174.700 0.041 0.000 1.039 154 T CA 1.182 63.300 62.100 0.029 0.000 1.150 154 T CB -0.247 68.608 68.868 -0.021 0.000 0.864 154 T HN 0.118 nan 8.240 nan 0.000 0.427 155 I N 0.902 121.493 120.570 0.035 0.000 2.091 155 I HA -0.213 3.973 4.170 0.027 0.000 0.239 155 I C 2.437 178.589 176.117 0.057 0.000 1.061 155 I CA 1.129 62.454 61.300 0.041 0.000 1.317 155 I CB -0.557 37.484 38.000 0.069 0.000 1.031 155 I HN 0.171 nan 8.210 nan 0.000 0.401 156 L N 0.881 122.164 121.223 0.101 0.000 2.034 156 L HA -0.332 4.024 4.340 0.027 0.000 0.217 156 L C 2.587 179.494 176.870 0.062 0.000 1.077 156 L CA 2.220 57.114 54.840 0.090 0.000 0.769 156 L CB -0.943 41.203 42.059 0.145 0.000 0.890 156 L HN 0.331 nan 8.230 nan 0.000 0.435 157 Q N -0.687 119.163 119.800 0.083 0.000 2.061 157 Q HA -0.260 4.096 4.340 0.027 0.000 0.204 157 Q C 2.036 178.053 176.000 0.028 0.000 0.984 157 Q CA 2.326 58.168 55.803 0.065 0.000 0.846 157 Q CB -0.226 28.562 28.738 0.083 0.000 0.902 157 Q HN 0.729 nan 8.270 nan 0.000 0.421 158 E N 0.147 120.356 120.200 0.015 0.000 2.153 158 E HA -0.176 4.190 4.350 0.027 0.000 0.194 158 E C 2.086 178.663 176.600 -0.039 0.000 0.988 158 E CA 1.152 57.547 56.400 -0.009 0.000 0.811 158 E CB -0.124 29.570 29.700 -0.010 0.000 0.746 158 E HN 0.507 nan 8.360 nan 0.000 0.466 159 I N 1.513 122.056 120.570 -0.045 0.000 2.133 159 I HA -0.263 3.923 4.170 0.027 0.000 0.238 159 I C 2.990 178.999 176.117 -0.179 0.000 1.074 159 I CA 1.729 62.968 61.300 -0.102 0.000 1.342 159 I CB -0.939 37.010 38.000 -0.085 0.000 1.053 159 I HN 0.207 nan 8.210 nan 0.000 0.404 160 T N -1.300 113.178 114.554 -0.128 0.000 2.720 160 T HA -0.281 4.085 4.350 0.027 0.000 0.268 160 T C 1.843 176.485 174.700 -0.097 0.000 1.037 160 T CA 1.511 63.529 62.100 -0.137 0.000 1.144 160 T CB -0.511 68.419 68.868 0.103 0.000 0.864 160 T HN 0.357 nan 8.240 nan 0.000 0.444 161 Q N 1.201 120.979 119.800 -0.037 0.000 2.079 161 Q HA -0.039 4.316 4.340 0.027 0.000 0.200 161 Q C 2.280 178.247 176.000 -0.055 0.000 0.974 161 Q CA 1.493 57.290 55.803 -0.010 0.000 0.840 161 Q CB -0.156 28.585 28.738 0.005 0.000 0.898 161 Q HN 0.780 nan 8.270 nan 0.000 0.430 162 K N -0.204 120.139 120.400 -0.096 0.000 2.555 162 K HA -0.106 4.230 4.320 0.027 0.000 0.193 162 K C 1.596 178.103 176.600 -0.155 0.000 1.032 162 K CA 0.689 56.918 56.287 -0.097 0.000 1.004 162 K CB 0.278 32.727 32.500 -0.085 0.000 0.804 162 K HN -0.067 nan 8.250 nan 0.000 0.496 163 R N -0.450 119.890 120.500 -0.267 0.000 2.125 163 R HA 0.120 4.476 4.340 0.027 0.000 0.195 163 R C 0.600 176.698 176.300 -0.336 0.000 1.138 163 R CA 0.566 56.379 56.100 -0.479 0.000 1.123 163 R CB 0.146 29.834 30.300 -1.021 0.000 1.049 163 R HN 0.301 nan 8.270 nan 0.000 0.503 164 W N 1.709 123.022 121.300 0.020 0.000 2.846 164 W HA 0.399 5.076 4.660 0.027 0.000 0.391 164 W C -0.311 176.216 176.519 0.013 0.000 1.011 164 W CA -0.547 56.808 57.345 0.018 0.000 1.832 164 W CB 0.175 29.648 29.460 0.022 0.000 1.151 164 W HN 0.233 nan 8.180 nan 0.000 0.582 165 K N 0.703 121.187 120.400 0.140 0.000 3.185 165 K HA -0.269 4.067 4.320 0.027 0.000 0.298 165 K C 0.382 177.048 176.600 0.110 0.000 1.178 165 K CA 1.743 58.086 56.287 0.093 0.000 0.882 165 K CB -1.308 31.238 32.500 0.078 0.000 1.218 165 K HN 0.517 nan 8.250 nan 0.000 0.454 166 E N 0.363 120.664 120.200 0.168 0.000 2.264 166 E HA 0.555 4.920 4.350 0.027 0.000 0.260 166 E C -0.549 176.130 176.600 0.132 0.000 0.961 166 E CA -1.259 55.225 56.400 0.140 0.000 0.834 166 E CB 1.453 31.243 29.700 0.151 0.000 1.230 166 E HN 0.060 nan 8.360 nan 0.000 0.412 167 R N 0.853 121.407 120.500 0.090 0.000 2.664 167 R HA 0.421 4.777 4.340 0.027 0.000 0.286 167 R C -2.151 174.170 176.300 0.035 0.000 0.967 167 R CA -2.049 54.091 56.100 0.068 0.000 0.933 167 R CB 1.339 31.672 30.300 0.055 0.000 1.146 167 R HN 0.536 nan 8.270 nan 0.000 0.468 168 P HA -0.005 nan 4.420 nan 0.000 0.280 168 P C -0.997 176.171 177.300 -0.221 0.000 1.278 168 P CA -0.046 62.984 63.100 -0.117 0.000 0.787 168 P CB 0.616 32.195 31.700 -0.202 0.000 1.163 169 E N -1.475 118.526 120.200 -0.332 0.000 2.274 169 E HA 0.343 4.709 4.350 0.027 0.000 0.269 169 E C -1.145 175.260 176.600 -0.325 0.000 0.891 169 E CA -0.379 55.866 56.400 -0.258 0.000 0.784 169 E CB 1.141 30.784 29.700 -0.094 0.000 1.225 169 E HN 0.332 nan 8.360 nan 0.000 0.412 170 Y N 1.193 121.516 120.300 0.039 0.000 2.403 170 Y HA 0.605 5.170 4.550 0.026 0.000 0.323 170 Y C 0.424 176.345 175.900 0.035 0.000 1.226 170 Y CA -0.785 57.338 58.100 0.039 0.000 1.235 170 Y CB 1.358 39.839 38.460 0.036 0.000 1.248 170 Y HN 0.211 nan 8.280 nan 0.000 0.489 171 R N 2.152 122.774 120.500 0.203 0.000 2.572 171 R HA 0.233 4.589 4.340 0.027 0.000 0.273 171 R C -2.204 174.166 176.300 0.116 0.000 1.168 171 R CA -0.908 55.268 56.100 0.125 0.000 1.021 171 R CB 1.426 31.773 30.300 0.079 0.000 1.249 171 R HN 0.745 nan 8.270 nan 0.000 0.423 172 L N 6.228 127.515 121.223 0.107 0.000 2.500 172 L HA 0.121 4.477 4.340 0.027 0.000 0.272 172 L C 0.880 177.796 176.870 0.076 0.000 1.149 172 L CA 0.415 55.322 54.840 0.112 0.000 0.897 172 L CB 0.433 42.569 42.059 0.128 0.000 1.178 172 L HN 0.664 nan 8.230 nan 0.000 0.473 173 I N 2.141 122.752 120.570 0.069 0.000 2.429 173 I HA 0.095 4.281 4.170 0.027 0.000 0.247 173 I C 1.035 177.155 176.117 0.005 0.000 1.099 173 I CA 0.746 62.067 61.300 0.035 0.000 1.422 173 I CB -0.499 37.521 38.000 0.034 0.000 1.112 173 I HN 0.676 nan 8.210 nan 0.000 0.430 174 S N -1.003 114.695 115.700 -0.004 0.000 2.661 174 S HA 0.640 5.126 4.470 0.027 0.000 0.285 174 S C 0.088 174.582 174.600 -0.177 0.000 1.138 174 S CA -0.382 57.773 58.200 -0.077 0.000 0.855 174 S CB 2.299 65.450 63.200 -0.081 0.000 1.136 174 S HN -0.111 nan 8.310 nan 0.000 0.484 175 V N 1.258 120.988 119.914 -0.306 0.000 3.356 175 V HA 0.324 4.460 4.120 0.027 0.000 0.274 175 V C -0.330 175.463 176.094 -0.503 0.000 1.631 175 V CA 0.127 62.065 62.300 -0.604 0.000 1.025 175 V CB 0.275 31.860 31.823 -0.396 0.000 0.840 175 V HN 0.875 nan 8.190 nan 0.000 0.419 176 E N -0.469 119.541 120.200 -0.315 0.000 2.449 176 E HA 0.686 5.052 4.350 0.027 0.000 0.278 176 E C -0.243 176.237 176.600 -0.200 0.000 0.992 176 E CA -0.522 55.724 56.400 -0.258 0.000 0.807 176 E CB 1.945 31.483 29.700 -0.271 0.000 1.350 176 E HN 0.036 nan 8.360 nan 0.000 0.462 177 G N -0.092 108.604 108.800 -0.172 0.000 2.753 177 G HA2 0.437 4.413 3.960 0.027 0.000 0.285 177 G HA3 0.437 4.413 3.960 0.027 0.000 0.285 177 G C -1.869 172.932 174.900 -0.164 0.000 1.344 177 G CA -1.376 43.634 45.100 -0.149 0.000 1.050 177 G HN 0.356 nan 8.290 nan 0.000 0.532 178 P HA -0.063 nan 4.420 nan 0.000 0.214 178 P C 0.888 178.219 177.300 0.052 0.000 1.163 178 P CA 1.089 64.098 63.100 -0.152 0.000 0.883 178 P CB 0.128 31.648 31.700 -0.301 0.000 0.788 179 H N -2.597 116.521 119.070 0.081 0.000 2.592 179 H HA 0.135 4.707 4.556 0.027 0.000 0.291 179 H C -0.146 175.328 175.328 0.244 0.000 1.052 179 H CA -0.095 56.044 56.048 0.151 0.000 1.175 179 H CB -1.493 28.311 29.762 0.071 0.000 1.378 179 H HN 0.272 nan 8.280 nan 0.000 0.576 180 H N -0.764 118.343 119.070 0.062 0.000 2.889 180 H HA -0.151 4.421 4.556 0.027 0.000 0.324 180 H C 0.391 175.726 175.328 0.012 0.000 1.274 180 H CA 0.644 56.704 56.048 0.020 0.000 1.176 180 H CB -1.135 28.643 29.762 0.026 0.000 1.479 180 H HN 0.349 nan 8.280 nan 0.000 0.438 181 K N 0.752 121.184 120.400 0.053 0.000 2.211 181 K HA 0.517 4.853 4.320 0.027 0.000 0.237 181 K C -0.027 176.559 176.600 -0.024 0.000 1.002 181 K CA -0.969 55.338 56.287 0.033 0.000 0.885 181 K CB 1.163 33.681 32.500 0.031 0.000 1.136 181 K HN 0.129 nan 8.250 nan 0.000 0.448 182 K N 1.861 122.258 120.400 -0.006 0.000 2.156 182 K HA 0.319 4.655 4.320 0.027 0.000 0.271 182 K C -0.820 175.763 176.600 -0.028 0.000 0.995 182 K CA -0.439 55.822 56.287 -0.044 0.000 0.890 182 K CB 1.401 33.934 32.500 0.055 0.000 1.073 182 K HN 0.315 nan 8.250 nan 0.000 0.454 183 K N 3.106 123.420 120.400 -0.144 0.000 2.575 183 K HA 0.188 4.524 4.320 0.027 0.000 0.271 183 K C -1.714 174.796 176.600 -0.150 0.000 1.013 183 K CA -0.412 55.857 56.287 -0.029 0.000 0.939 183 K CB 0.720 33.204 32.500 -0.026 0.000 1.328 183 K HN 0.332 nan 8.250 nan 0.000 0.450 184 F N 4.007 123.954 119.950 -0.005 0.000 2.399 184 F HA 0.535 5.078 4.527 0.027 0.000 0.334 184 F C 0.485 176.286 175.800 0.001 0.000 1.097 184 F CA -0.592 57.406 58.000 -0.003 0.000 1.076 184 F CB 1.055 40.054 39.000 -0.002 0.000 1.162 184 F HN 0.207 nan 8.300 nan 0.000 0.495 185 I N 3.845 124.509 120.570 0.157 0.000 2.493 185 I HA 0.287 4.473 4.170 0.027 0.000 0.279 185 I C -1.107 175.079 176.117 0.114 0.000 1.045 185 I CA -0.578 60.783 61.300 0.103 0.000 1.106 185 I CB 1.347 39.374 38.000 0.044 0.000 1.216 185 I HN 0.186 nan 8.210 nan 0.000 0.459 186 V N 5.152 125.140 119.914 0.124 0.000 2.617 186 V HA 0.369 4.505 4.120 0.027 0.000 0.298 186 V C -0.048 176.120 176.094 0.122 0.000 1.048 186 V CA -0.479 61.898 62.300 0.128 0.000 0.964 186 V CB 1.918 33.817 31.823 0.126 0.000 1.004 186 V HN 0.825 nan 8.190 nan 0.000 0.466 187 E N 3.197 123.474 120.200 0.128 0.000 2.210 187 E HA 0.791 5.157 4.350 0.027 0.000 0.266 187 E C -0.775 175.897 176.600 0.120 0.000 0.883 187 E CA -0.593 55.870 56.400 0.105 0.000 0.761 187 E CB 1.944 31.684 29.700 0.067 0.000 1.156 187 E HN 0.806 nan 8.360 nan 0.000 0.412 188 A N 3.639 126.513 122.820 0.090 0.000 2.380 188 A HA 0.846 5.182 4.320 0.027 0.000 0.315 188 A C -1.110 176.462 177.584 -0.020 0.000 1.101 188 A CA -0.923 51.112 52.037 -0.004 0.000 0.771 188 A CB 1.041 20.052 19.000 0.019 0.000 1.287 188 A HN 0.782 nan 8.150 nan 0.000 0.436 189 K N 0.575 120.932 120.400 -0.073 0.000 2.570 189 K HA 0.648 4.984 4.320 0.027 0.000 0.256 189 K C -2.051 174.539 176.600 -0.017 0.000 0.939 189 K CA -0.559 55.719 56.287 -0.014 0.000 0.833 189 K CB 1.523 34.015 32.500 -0.015 0.000 1.318 189 K HN 0.547 nan 8.250 nan 0.000 0.433 190 I N 2.636 123.240 120.570 0.058 0.000 2.499 190 I HA 0.330 4.516 4.170 0.027 0.000 0.288 190 I C 0.511 176.623 176.117 -0.007 0.000 1.048 190 I CA 0.201 61.550 61.300 0.080 0.000 1.062 190 I CB 1.462 39.607 38.000 0.241 0.000 1.238 190 I HN 0.909 nan 8.210 nan 0.000 0.426 191 K N 4.119 124.418 120.400 -0.168 0.000 10.341 191 K HA -0.333 4.003 4.320 0.027 0.000 0.518 191 K C 0.536 176.943 176.600 -0.322 0.000 0.380 191 K CA 2.589 58.663 56.287 -0.354 0.000 1.946 191 K CB -0.584 31.468 32.500 -0.747 0.000 0.755 191 K HN 0.918 nan 8.250 nan 0.000 1.155 192 E N -1.968 117.998 120.200 -0.389 0.000 2.581 192 E HA 0.080 4.446 4.350 0.027 0.000 0.195 192 E C -0.667 175.712 176.600 -0.370 0.000 0.936 192 E CA -0.309 55.847 56.400 -0.406 0.000 1.387 192 E CB 0.126 29.514 29.700 -0.520 0.000 1.424 192 E HN 0.264 nan 8.360 nan 0.000 0.742 193 Y N 3.157 123.434 120.300 -0.040 0.000 2.320 193 Y HA 0.475 5.041 4.550 0.027 0.000 0.334 193 Y C 0.564 176.460 175.900 -0.006 0.000 1.055 193 Y CA -0.839 57.259 58.100 -0.003 0.000 1.143 193 Y CB 0.842 39.325 38.460 0.039 0.000 1.193 193 Y HN 0.033 nan 8.280 nan 0.000 0.477 194 R N 0.614 121.197 120.500 0.139 0.000 2.854 194 R HA 0.860 5.216 4.340 0.027 0.000 0.271 194 R C -1.104 175.240 176.300 0.074 0.000 0.994 194 R CA -0.785 55.361 56.100 0.077 0.000 0.945 194 R CB 1.375 31.696 30.300 0.036 0.000 1.194 194 R HN 0.709 nan 8.270 nan 0.000 0.476 195 T N -1.852 112.738 114.554 0.059 0.000 2.816 195 T HA 0.652 5.018 4.350 0.027 0.000 0.299 195 T C -0.617 174.118 174.700 0.058 0.000 1.230 195 T CA -0.961 61.173 62.100 0.055 0.000 1.007 195 T CB 1.743 70.645 68.868 0.057 0.000 1.289 195 T HN 0.437 nan 8.240 nan 0.000 0.508 196 L N 0.756 122.011 121.223 0.052 0.000 2.482 196 L HA 0.691 5.047 4.340 0.027 0.000 0.269 196 L C 0.205 177.108 176.870 0.054 0.000 0.967 196 L CA -0.675 54.199 54.840 0.056 0.000 0.851 196 L CB 1.909 43.993 42.059 0.042 0.000 1.242 196 L HN 1.108 nan 8.230 nan 0.000 0.404 197 G N 2.032 110.874 108.800 0.070 0.000 2.454 197 G HA2 0.742 4.718 3.960 0.027 0.000 0.329 197 G HA3 0.742 4.718 3.960 0.027 0.000 0.329 197 G C -1.257 173.685 174.900 0.071 0.000 1.177 197 G CA -0.268 44.870 45.100 0.063 0.000 0.951 197 G HN 0.596 nan 8.290 nan 0.000 0.485 198 E N 0.254 120.493 120.200 0.064 0.000 2.274 198 E HA 0.612 4.978 4.350 0.027 0.000 0.269 198 E C -0.537 176.110 176.600 0.079 0.000 0.891 198 E CA -1.141 55.308 56.400 0.082 0.000 0.784 198 E CB 1.896 31.634 29.700 0.064 0.000 1.225 198 E HN 0.745 nan 8.360 nan 0.000 0.412 199 G N 1.880 110.743 108.800 0.104 0.000 2.642 199 G HA2 0.252 4.228 3.960 0.027 0.000 0.293 199 G HA3 0.252 4.228 3.960 0.027 0.000 0.293 199 G C 0.156 175.130 174.900 0.123 0.000 1.341 199 G CA -0.863 44.282 45.100 0.076 0.000 0.916 199 G HN 0.390 nan 8.290 nan 0.000 0.474 200 K N -0.470 119.982 120.400 0.087 0.000 2.144 200 K HA -0.099 4.237 4.320 0.027 0.000 0.209 200 K C 1.474 178.164 176.600 0.150 0.000 1.047 200 K CA 1.991 58.351 56.287 0.121 0.000 0.927 200 K CB -0.063 32.470 32.500 0.055 0.000 0.716 200 K HN 0.394 nan 8.250 nan 0.000 0.454 201 S N -1.938 113.683 115.700 -0.132 0.000 2.806 201 S HA 0.271 4.757 4.470 0.027 0.000 0.315 201 S C 0.454 174.478 174.600 -0.961 0.000 1.127 201 S CA -0.865 56.898 58.200 -0.730 0.000 0.918 201 S CB 1.345 64.272 63.200 -0.457 0.000 1.240 201 S HN 0.124 nan 8.310 nan 0.000 0.552 202 K N 0.409 120.027 120.400 -1.303 0.000 2.296 202 K HA 0.136 4.472 4.320 0.027 0.000 0.200 202 K C 1.661 178.076 176.600 -0.308 0.000 1.048 202 K CA 0.694 56.617 56.287 -0.606 0.000 0.966 202 K CB -0.112 32.148 32.500 -0.400 0.000 0.754 202 K HN 0.425 nan 8.250 nan 0.000 0.466 203 K N 0.488 120.701 120.400 -0.312 0.000 2.228 203 K HA -0.066 4.270 4.320 0.027 0.000 0.202 203 K C 1.321 177.831 176.600 -0.150 0.000 1.051 203 K CA 0.994 57.158 56.287 -0.205 0.000 0.960 203 K CB 0.296 32.688 32.500 -0.181 0.000 0.743 203 K HN 0.201 nan 8.250 nan 0.000 0.458 204 E N -0.433 119.682 120.200 -0.142 0.000 2.190 204 E HA -0.020 4.346 4.350 0.027 0.000 0.191 204 E C 1.796 178.380 176.600 -0.027 0.000 0.978 204 E CA 0.506 56.866 56.400 -0.067 0.000 0.839 204 E CB 0.206 29.874 29.700 -0.052 0.000 0.787 204 E HN 0.246 nan 8.360 nan 0.000 0.473 205 A N 1.674 124.472 122.820 -0.037 0.000 1.873 205 A HA -0.205 4.131 4.320 0.027 0.000 0.215 205 A C 1.937 179.535 177.584 0.025 0.000 1.186 205 A CA 1.305 53.358 52.037 0.026 0.000 0.616 205 A CB -0.324 18.725 19.000 0.081 0.000 0.823 205 A HN 0.103 nan 8.150 nan 0.000 0.442 206 E N -0.437 119.743 120.200 -0.033 0.000 2.031 206 E HA -0.195 4.171 4.350 0.027 0.000 0.193 206 E C 2.124 178.708 176.600 -0.026 0.000 0.994 206 E CA 1.177 57.534 56.400 -0.071 0.000 0.800 206 E CB -0.191 29.341 29.700 -0.279 0.000 0.752 206 E HN 0.458 nan 8.360 nan 0.000 0.447 207 Q N 0.133 119.911 119.800 -0.035 0.000 2.376 207 Q HA -0.183 4.173 4.340 0.027 0.000 0.211 207 Q C 1.898 178.018 176.000 0.201 0.000 0.986 207 Q CA 1.106 56.954 55.803 0.075 0.000 0.886 207 Q CB -0.118 28.640 28.738 0.034 0.000 0.927 207 Q HN 0.216 nan 8.270 nan 0.000 0.457 208 R N -0.662 119.904 120.500 0.110 0.000 2.123 208 R HA 0.128 4.484 4.340 0.027 0.000 0.209 208 R C 2.096 178.433 176.300 0.060 0.000 1.078 208 R CA 0.807 56.950 56.100 0.072 0.000 1.028 208 R CB 0.003 30.333 30.300 0.050 0.000 0.939 208 R HN 0.128 nan 8.270 nan 0.000 0.463 209 A N 1.218 124.096 122.820 0.097 0.000 1.908 209 A HA -0.146 4.190 4.320 0.027 0.000 0.218 209 A C 2.313 179.988 177.584 0.151 0.000 1.181 209 A CA 1.904 54.015 52.037 0.123 0.000 0.627 209 A CB -0.812 18.292 19.000 0.174 0.000 0.818 209 A HN 0.515 nan 8.150 nan 0.000 0.445 210 A N -0.614 122.347 122.820 0.234 0.000 1.873 210 A HA -0.178 4.158 4.320 0.027 0.000 0.215 210 A C 2.060 179.718 177.584 0.123 0.000 1.186 210 A CA 1.746 53.942 52.037 0.266 0.000 0.616 210 A CB -0.619 18.621 19.000 0.400 0.000 0.823 210 A HN 0.653 nan 8.150 nan 0.000 0.442 211 E N -0.328 119.899 120.200 0.046 0.000 2.097 211 E HA -0.284 4.081 4.350 0.027 0.000 0.196 211 E C 2.009 178.510 176.600 -0.166 0.000 1.000 211 E CA 1.619 57.871 56.400 -0.247 0.000 0.804 211 E CB -0.151 29.144 29.700 -0.675 0.000 0.740 211 E HN 0.772 nan 8.360 nan 0.000 0.454 212 E N -0.037 120.116 120.200 -0.079 0.000 2.152 212 E HA -0.172 4.194 4.350 0.027 0.000 0.192 212 E C 2.103 178.691 176.600 -0.020 0.000 0.983 212 E CA 0.548 56.919 56.400 -0.047 0.000 0.818 212 E CB -0.006 29.685 29.700 -0.016 0.000 0.758 212 E HN 0.226 nan 8.360 nan 0.000 0.467 213 L N 0.779 122.010 121.223 0.012 0.000 2.376 213 L HA 0.024 4.380 4.340 0.027 0.000 0.219 213 L C 1.662 178.532 176.870 -0.001 0.000 1.133 213 L CA 1.047 55.901 54.840 0.023 0.000 0.816 213 L CB -0.041 42.051 42.059 0.056 0.000 0.933 213 L HN 0.202 nan 8.230 nan 0.000 0.449 214 I N -0.742 119.825 120.570 -0.005 0.000 2.333 214 I HA -0.225 3.961 4.170 0.027 0.000 0.246 214 I C 2.420 178.526 176.117 -0.018 0.000 1.106 214 I CA 1.008 62.306 61.300 -0.005 0.000 1.411 214 I CB -0.299 37.703 38.000 0.004 0.000 1.082 214 I HN 0.255 nan 8.210 nan 0.000 0.420 215 K N 1.157 121.540 120.400 -0.027 0.000 2.097 215 K HA -0.230 4.106 4.320 0.027 0.000 0.206 215 K C 2.211 178.766 176.600 -0.075 0.000 1.049 215 K CA 1.367 57.634 56.287 -0.034 0.000 0.933 215 K CB -0.041 32.430 32.500 -0.047 0.000 0.717 215 K HN 0.076 nan 8.250 nan 0.000 0.442 216 L N 1.693 122.868 121.223 -0.081 0.000 1.961 216 L HA -0.166 4.190 4.340 0.027 0.000 0.210 216 L C 2.112 178.846 176.870 -0.227 0.000 1.072 216 L CA 1.624 56.390 54.840 -0.124 0.000 0.749 216 L CB -0.625 41.380 42.059 -0.090 0.000 0.889 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 L N -0.548 120.519 121.223 -0.261 0.000 2.137 217 L HA -0.265 4.091 4.340 0.027 0.000 0.213 217 L C 2.553 179.312 176.870 -0.186 0.000 1.085 217 L CA 1.481 56.135 54.840 -0.311 0.000 0.760 217 L CB -0.611 41.345 42.059 -0.172 0.000 0.893 217 L HN 0.425 nan 8.230 nan 0.000 0.434 218 E N 0.639 120.770 120.200 -0.114 0.000 2.031 218 E HA -0.203 4.163 4.350 0.027 0.000 0.193 218 E C 1.542 178.089 176.600 -0.089 0.000 0.994 218 E CA 1.241 57.600 56.400 -0.067 0.000 0.800 218 E CB -0.013 29.678 29.700 -0.016 0.000 0.752 218 E HN 0.274 nan 8.360 nan 0.000 0.447 219 E N 0.401 120.533 120.200 -0.113 0.000 2.335 219 E HA 0.074 4.440 4.350 0.027 0.000 0.191 219 E C -0.120 176.432 176.600 -0.079 0.000 1.150 219 E CA 0.085 56.425 56.400 -0.100 0.000 1.001 219 E CB -0.179 29.459 29.700 -0.104 0.000 1.127 219 E HN 0.025 nan 8.360 nan 0.000 0.462 220 S N 0.000 115.647 115.700 -0.089 0.000 2.498 220 S HA 0.000 4.486 4.470 0.027 0.000 0.327 220 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 220 S CB 0.000 63.101 63.200 -0.164 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517