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 1b33_1_E DATA FIRST_RESID 1 DATA SEQUENCE SIVTKSIVNA DAEARYLSPG ELDRIKSFVS SGEKRLRIAQ ILTDNRERIV DATA SEQUENCE KQAGDQLFQK RPDVVSPGGN AYGQEMTATC LRDLDYYLRL ITYGIVAGDV DATA SEQUENCE TPIEEIGIVG VREMYKSLGT PIDAVAAGVS AMKNVASSIL SAEDAAEAGA DATA SEQUENCE YFDYVAGALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.397 174.600 -0.338 0.000 1.055 1 S CA 0.000 58.044 58.200 -0.260 0.000 1.107 1 S CB 0.000 62.989 63.200 -0.353 0.000 0.593 2 I N 1.705 121.944 120.570 -0.552 0.000 2.454 2 I HA 0.012 4.180 4.170 -0.002 0.000 0.254 2 I C 1.974 177.901 176.117 -0.317 0.000 1.156 2 I CA 1.512 62.572 61.300 -0.401 0.000 1.433 2 I CB -0.477 37.277 38.000 -0.411 0.000 1.082 2 I HN 0.566 nan 8.210 nan 0.000 0.432 3 V N 0.032 119.718 119.914 -0.380 0.000 2.307 3 V HA -0.274 3.845 4.120 -0.002 0.000 0.245 3 V C 2.429 178.449 176.094 -0.122 0.000 1.045 3 V CA 2.427 64.616 62.300 -0.185 0.000 1.024 3 V CB -1.463 30.293 31.823 -0.112 0.000 0.651 3 V HN 0.449 nan 8.190 nan 0.000 0.449 4 T N -0.279 114.198 114.554 -0.129 0.000 2.708 4 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 4 T C 1.952 176.601 174.700 -0.085 0.000 1.037 4 T CA 1.540 63.586 62.100 -0.090 0.000 1.146 4 T CB -0.229 68.589 68.868 -0.082 0.000 0.865 4 T HN 0.443 nan 8.240 nan 0.000 0.435 5 K N 1.062 121.401 120.400 -0.102 0.000 2.044 5 K HA -0.087 4.232 4.320 -0.002 0.000 0.210 5 K C 2.783 179.343 176.600 -0.068 0.000 1.049 5 K CA 1.618 57.856 56.287 -0.082 0.000 0.927 5 K CB -0.260 32.184 32.500 -0.093 0.000 0.713 5 K HN 0.162 nan 8.250 nan 0.000 0.443 6 S N 1.158 116.813 115.700 -0.074 0.000 2.368 6 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 6 S C 1.995 176.568 174.600 -0.045 0.000 1.030 6 S CA 1.116 59.284 58.200 -0.052 0.000 0.999 6 S CB -0.235 62.935 63.200 -0.050 0.000 0.844 6 S HN 0.208 nan 8.310 nan 0.000 0.459 7 I N 1.015 121.554 120.570 -0.052 0.000 2.252 7 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 7 I C 2.157 178.244 176.117 -0.051 0.000 1.102 7 I CA 0.836 62.105 61.300 -0.051 0.000 1.385 7 I CB -0.410 37.559 38.000 -0.052 0.000 1.064 7 I HN 0.146 nan 8.210 nan 0.000 0.414 8 V N 1.301 121.186 119.914 -0.049 0.000 2.343 8 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 8 V C 2.138 178.209 176.094 -0.038 0.000 1.051 8 V CA 1.894 64.168 62.300 -0.044 0.000 1.036 8 V CB -0.807 30.991 31.823 -0.042 0.000 0.654 8 V HN 0.458 nan 8.190 nan 0.000 0.451 9 N N 0.585 119.263 118.700 -0.036 0.000 2.142 9 N HA -0.083 4.656 4.740 -0.002 0.000 0.186 9 N C 1.889 177.383 175.510 -0.026 0.000 1.023 9 N CA 1.634 54.666 53.050 -0.029 0.000 0.852 9 N CB -0.554 37.918 38.487 -0.026 0.000 0.998 9 N HN 0.480 nan 8.380 nan 0.000 0.424 10 A N 0.846 123.647 122.820 -0.031 0.000 1.902 10 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 10 A C 2.019 179.575 177.584 -0.046 0.000 1.181 10 A CA 1.757 53.776 52.037 -0.031 0.000 0.623 10 A CB -0.631 18.347 19.000 -0.036 0.000 0.818 10 A HN 0.195 nan 8.150 nan 0.000 0.443 11 D N -0.182 120.186 120.400 -0.054 0.000 2.144 11 D HA -0.010 4.629 4.640 -0.002 0.000 0.200 11 D C 2.058 178.334 176.300 -0.041 0.000 0.978 11 D CA 1.351 55.316 54.000 -0.058 0.000 0.833 11 D CB -0.222 40.543 40.800 -0.058 0.000 0.961 11 D HN 0.328 nan 8.370 nan 0.000 0.470 12 A N 0.303 123.104 122.820 -0.032 0.000 1.978 12 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 12 A C 1.852 179.425 177.584 -0.019 0.000 1.170 12 A CA 1.463 53.486 52.037 -0.024 0.000 0.636 12 A CB -0.411 18.577 19.000 -0.020 0.000 0.810 12 A HN 0.327 nan 8.150 nan 0.000 0.448 13 E N -1.259 118.931 120.200 -0.018 0.000 2.465 13 E HA 0.438 4.787 4.350 -0.002 0.000 0.195 13 E C 0.456 177.050 176.600 -0.009 0.000 1.028 13 E CA 0.212 56.606 56.400 -0.010 0.000 0.899 13 E CB 0.089 29.787 29.700 -0.003 0.000 1.032 13 E HN 0.667 nan 8.360 nan 0.000 0.468 14 A N 2.223 125.029 122.820 -0.023 0.000 2.640 14 A HA -0.284 4.035 4.320 -0.002 0.000 0.300 14 A C 0.331 177.903 177.584 -0.019 0.000 1.499 14 A CA 1.611 53.630 52.037 -0.030 0.000 0.759 14 A CB -1.858 17.132 19.000 -0.016 0.000 1.048 14 A HN 0.472 nan 8.150 nan 0.000 0.450 15 R N -2.435 118.050 120.500 -0.026 0.000 2.855 15 R HA 0.800 5.139 4.340 -0.002 0.000 0.266 15 R C -0.412 175.877 176.300 -0.019 0.000 1.034 15 R CA -1.042 55.075 56.100 0.028 0.000 0.944 15 R CB 0.842 31.175 30.300 0.054 0.000 1.219 15 R HN 0.196 nan 8.270 nan 0.000 0.474 16 Y N 0.376 120.674 120.300 -0.005 0.000 2.281 16 Y HA 0.221 4.770 4.550 -0.002 0.000 0.337 16 Y C 0.605 176.502 175.900 -0.005 0.000 1.304 16 Y CA -0.326 57.772 58.100 -0.004 0.000 1.465 16 Y CB 0.489 38.947 38.460 -0.003 0.000 1.350 16 Y HN 0.322 nan 8.280 nan 0.000 0.575 17 L N 1.282 122.586 121.223 0.135 0.000 2.461 17 L HA 0.097 4.436 4.340 -0.002 0.000 0.272 17 L C 0.506 177.422 176.870 0.077 0.000 1.197 17 L CA 0.196 55.080 54.840 0.073 0.000 0.836 17 L CB 0.291 42.380 42.059 0.050 0.000 1.105 17 L HN 0.734 nan 8.230 nan 0.000 0.477 18 S N 2.585 118.313 115.700 0.046 0.000 2.614 18 S HA 0.327 4.796 4.470 -0.002 0.000 0.265 18 S C -1.850 172.769 174.600 0.031 0.000 1.303 18 S CA -0.962 57.261 58.200 0.037 0.000 1.000 18 S CB 0.696 63.910 63.200 0.024 0.000 0.935 18 S HN 0.499 nan 8.310 nan 0.000 0.551 19 P HA 0.022 nan 4.420 nan 0.000 0.216 19 P C 1.682 178.994 177.300 0.020 0.000 1.150 19 P CA 1.559 64.671 63.100 0.021 0.000 0.837 19 P CB -0.426 31.282 31.700 0.014 0.000 0.786 20 G N -0.049 108.761 108.800 0.017 0.000 2.402 20 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 20 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 20 G C 1.429 176.338 174.900 0.016 0.000 1.162 20 G CA 0.620 45.729 45.100 0.015 0.000 0.777 20 G HN 0.270 nan 8.290 nan 0.000 0.539 21 E N 0.103 120.311 120.200 0.014 0.000 2.051 21 E HA -0.061 4.288 4.350 -0.002 0.000 0.192 21 E C 2.578 179.189 176.600 0.019 0.000 0.991 21 E CA 0.671 57.076 56.400 0.009 0.000 0.799 21 E CB -0.221 29.482 29.700 0.005 0.000 0.748 21 E HN 0.373 nan 8.360 nan 0.000 0.449 22 L N 1.164 122.404 121.223 0.028 0.000 2.046 22 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 22 L C 2.018 178.913 176.870 0.041 0.000 1.077 22 L CA 0.924 55.786 54.840 0.037 0.000 0.747 22 L CB -0.362 41.720 42.059 0.038 0.000 0.896 22 L HN 0.097 nan 8.230 nan 0.000 0.432 23 D N -0.129 120.292 120.400 0.035 0.000 2.144 23 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 23 D C 2.343 178.672 176.300 0.049 0.000 0.984 23 D CA 1.047 55.069 54.000 0.037 0.000 0.834 23 D CB -0.028 40.789 40.800 0.028 0.000 0.955 23 D HN 0.132 nan 8.370 nan 0.000 0.465 24 R N 0.116 120.643 120.500 0.045 0.000 2.092 24 R HA 0.032 4.371 4.340 -0.002 0.000 0.231 24 R C 2.427 178.787 176.300 0.100 0.000 1.119 24 R CA 0.552 56.685 56.100 0.056 0.000 0.970 24 R CB -0.165 30.150 30.300 0.024 0.000 0.864 24 R HN 0.201 nan 8.270 nan 0.000 0.440 25 I N 0.554 121.178 120.570 0.091 0.000 2.315 25 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 25 I C 1.977 178.211 176.117 0.194 0.000 1.117 25 I CA 1.253 62.649 61.300 0.161 0.000 1.404 25 I CB -0.220 37.843 38.000 0.106 0.000 1.071 25 I HN 0.135 nan 8.210 nan 0.000 0.419 26 K N 0.527 120.995 120.400 0.113 0.000 2.032 26 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 26 K C 2.324 178.970 176.600 0.078 0.000 1.048 26 K CA 1.704 58.039 56.287 0.080 0.000 0.927 26 K CB -0.232 32.299 32.500 0.052 0.000 0.712 26 K HN 0.218 nan 8.250 nan 0.000 0.441 27 S N 1.015 116.771 115.700 0.093 0.000 2.368 27 S HA -0.137 4.332 4.470 -0.002 0.000 0.224 27 S C 1.618 176.283 174.600 0.109 0.000 1.029 27 S CA 1.065 59.315 58.200 0.083 0.000 0.988 27 S CB -0.363 62.887 63.200 0.084 0.000 0.838 27 S HN 0.313 nan 8.310 nan 0.000 0.462 28 F N 3.461 123.420 119.950 0.015 0.000 2.069 28 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 28 F C 2.272 178.081 175.800 0.015 0.000 1.113 28 F CA 1.759 59.769 58.000 0.017 0.000 1.214 28 F CB -0.847 38.162 39.000 0.015 0.000 0.978 28 F HN 0.094 nan 8.300 nan 0.000 0.474 29 V N -0.492 119.285 119.914 -0.228 0.000 2.427 29 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 29 V C 2.345 178.317 176.094 -0.203 0.000 1.051 29 V CA 1.976 64.080 62.300 -0.327 0.000 1.048 29 V CB -1.704 30.056 31.823 -0.106 0.000 0.666 29 V HN 0.526 nan 8.190 nan 0.000 0.456 30 S N 2.435 118.077 115.700 -0.097 0.000 2.402 30 S HA -0.142 4.327 4.470 -0.002 0.000 0.229 30 S C 1.894 176.451 174.600 -0.073 0.000 1.021 30 S CA 1.364 59.526 58.200 -0.064 0.000 0.974 30 S CB -0.957 62.229 63.200 -0.023 0.000 0.800 30 S HN 0.989 nan 8.310 nan 0.000 0.484 31 S N 0.925 116.576 115.700 -0.081 0.000 2.671 31 S HA 0.356 4.825 4.470 -0.002 0.000 0.220 31 S C 1.688 176.222 174.600 -0.111 0.000 0.951 31 S CA 0.081 58.244 58.200 -0.061 0.000 0.932 31 S CB -0.448 62.746 63.200 -0.010 0.000 0.777 31 S HN 0.572 nan 8.310 nan 0.000 0.508 32 G N 2.629 111.313 108.800 -0.193 0.000 2.421 32 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.216 32 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.216 32 G C 1.470 176.298 174.900 -0.121 0.000 1.171 32 G CA 0.670 45.633 45.100 -0.228 0.000 0.775 32 G HN 0.494 nan 8.290 nan 0.000 0.543 33 E N 0.532 120.680 120.200 -0.086 0.000 2.153 33 E HA -0.118 4.230 4.350 -0.002 0.000 0.194 33 E C 2.223 178.804 176.600 -0.033 0.000 0.988 33 E CA 0.940 57.309 56.400 -0.052 0.000 0.811 33 E CB -0.255 29.422 29.700 -0.039 0.000 0.746 33 E HN 0.585 nan 8.360 nan 0.000 0.466 34 K N 1.104 121.486 120.400 -0.028 0.000 2.025 34 K HA -0.092 4.226 4.320 -0.002 0.000 0.207 34 K C 2.150 178.750 176.600 -0.000 0.000 1.049 34 K CA 0.923 57.206 56.287 -0.007 0.000 0.933 34 K CB 0.049 32.551 32.500 0.003 0.000 0.714 34 K HN -0.038 nan 8.250 nan 0.000 0.438 35 R N 0.537 121.033 120.500 -0.007 0.000 2.120 35 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 35 R C 2.452 178.744 176.300 -0.012 0.000 1.123 35 R CA 1.107 57.208 56.100 0.002 0.000 0.975 35 R CB -0.337 29.966 30.300 0.005 0.000 0.866 35 R HN 0.259 nan 8.270 nan 0.000 0.446 36 L N 0.216 121.425 121.223 -0.023 0.000 2.056 36 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 36 L C 2.868 179.734 176.870 -0.007 0.000 1.078 36 L CA 1.250 56.079 54.840 -0.018 0.000 0.749 36 L CB -0.360 41.683 42.059 -0.027 0.000 0.901 36 L HN 0.182 nan 8.230 nan 0.000 0.433 37 R N 0.606 121.104 120.500 -0.004 0.000 2.070 37 R HA -0.170 4.169 4.340 -0.002 0.000 0.233 37 R C 2.319 178.626 176.300 0.012 0.000 1.137 37 R CA 1.639 57.742 56.100 0.004 0.000 0.945 37 R CB -0.280 30.023 30.300 0.005 0.000 0.845 37 R HN 0.285 nan 8.270 nan 0.000 0.430 38 I N 0.726 121.307 120.570 0.018 0.000 2.127 38 I HA -0.292 3.876 4.170 -0.002 0.000 0.241 38 I C 2.631 178.762 176.117 0.024 0.000 1.075 38 I CA 1.499 62.819 61.300 0.032 0.000 1.334 38 I CB -0.544 37.485 38.000 0.048 0.000 1.040 38 I HN 0.293 nan 8.210 nan 0.000 0.405 39 A N 0.111 122.930 122.820 -0.000 0.000 1.933 39 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 39 A C 2.241 179.824 177.584 -0.000 0.000 1.175 39 A CA 2.018 54.044 52.037 -0.018 0.000 0.628 39 A CB -0.642 18.338 19.000 -0.033 0.000 0.814 39 A HN 0.432 nan 8.150 nan 0.000 0.444 40 Q N 0.194 119.997 119.800 0.006 0.000 2.084 40 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 40 Q C 1.827 177.836 176.000 0.016 0.000 0.978 40 Q CA 2.043 57.852 55.803 0.010 0.000 0.844 40 Q CB -0.638 28.105 28.738 0.009 0.000 0.898 40 Q HN 0.820 nan 8.270 nan 0.000 0.426 41 I N -2.016 118.567 120.570 0.021 0.000 2.252 41 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 41 I C 1.786 177.924 176.117 0.034 0.000 1.102 41 I CA 1.426 62.742 61.300 0.026 0.000 1.385 41 I CB -0.422 37.596 38.000 0.029 0.000 1.064 41 I HN 0.200 nan 8.210 nan 0.000 0.414 42 L N 0.490 121.739 121.223 0.045 0.000 2.046 42 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 42 L C 2.635 179.527 176.870 0.036 0.000 1.077 42 L CA 2.065 56.942 54.840 0.063 0.000 0.747 42 L CB -1.215 40.890 42.059 0.077 0.000 0.896 42 L HN 0.339 nan 8.230 nan 0.000 0.432 43 T N -0.892 113.672 114.554 0.016 0.000 2.720 43 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 43 T C 1.425 176.134 174.700 0.014 0.000 1.037 43 T CA 1.560 63.664 62.100 0.007 0.000 1.144 43 T CB -0.242 68.629 68.868 0.005 0.000 0.864 43 T HN 0.313 nan 8.240 nan 0.000 0.444 44 D N 1.209 121.619 120.400 0.017 0.000 2.219 44 D HA -0.016 4.622 4.640 -0.002 0.000 0.205 44 D C 1.296 177.606 176.300 0.017 0.000 0.970 44 D CA 0.901 54.910 54.000 0.016 0.000 0.851 44 D CB -0.375 40.434 40.800 0.014 0.000 0.943 44 D HN 0.500 nan 8.370 nan 0.000 0.488 45 N N 0.164 118.877 118.700 0.022 0.000 2.238 45 N HA 0.048 4.787 4.740 -0.002 0.000 0.222 45 N C 1.612 177.138 175.510 0.026 0.000 1.133 45 N CA -0.300 52.763 53.050 0.022 0.000 0.854 45 N CB 0.699 39.200 38.487 0.024 0.000 1.041 45 N HN 0.137 nan 8.380 nan 0.000 0.510 46 R N 1.357 121.873 120.500 0.026 0.000 2.112 46 R HA -0.230 4.108 4.340 -0.002 0.000 0.242 46 R C 1.607 177.920 176.300 0.022 0.000 1.137 46 R CA 1.674 57.791 56.100 0.028 0.000 0.944 46 R CB -0.304 30.006 30.300 0.018 0.000 0.857 46 R HN 0.076 nan 8.270 nan 0.000 0.435 47 E N 0.664 120.873 120.200 0.015 0.000 2.049 47 E HA -0.205 4.143 4.350 -0.002 0.000 0.198 47 E C 2.227 178.831 176.600 0.007 0.000 1.007 47 E CA 1.892 58.297 56.400 0.010 0.000 0.809 47 E CB -0.227 29.478 29.700 0.008 0.000 0.749 47 E HN 0.420 nan 8.360 nan 0.000 0.450 48 R N -0.110 120.394 120.500 0.007 0.000 2.075 48 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 48 R C 2.493 178.792 176.300 -0.001 0.000 1.126 48 R CA 1.465 57.566 56.100 0.002 0.000 0.963 48 R CB -0.361 29.940 30.300 0.002 0.000 0.858 48 R HN 0.268 nan 8.270 nan 0.000 0.435 49 I N 0.405 120.982 120.570 0.011 0.000 2.208 49 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 49 I C 2.285 178.407 176.117 0.008 0.000 1.097 49 I CA 1.126 62.435 61.300 0.015 0.000 1.363 49 I CB -0.207 37.827 38.000 0.057 0.000 1.051 49 I HN 0.031 nan 8.210 nan 0.000 0.413 50 V N 0.474 120.397 119.914 0.015 0.000 2.307 50 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 50 V C 2.574 178.648 176.094 -0.033 0.000 1.045 50 V CA 1.586 63.887 62.300 0.002 0.000 1.024 50 V CB -0.658 31.172 31.823 0.013 0.000 0.651 50 V HN 0.323 nan 8.190 nan 0.000 0.449 51 K N 0.105 120.490 120.400 -0.023 0.000 1.991 51 K HA -0.212 4.106 4.320 -0.002 0.000 0.212 51 K C 2.270 178.834 176.600 -0.059 0.000 1.049 51 K CA 1.871 58.140 56.287 -0.029 0.000 0.932 51 K CB -0.434 32.060 32.500 -0.010 0.000 0.717 51 K HN 0.532 nan 8.250 nan 0.000 0.441 52 Q N -0.525 119.245 119.800 -0.050 0.000 2.124 52 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 52 Q C 2.014 177.953 176.000 -0.101 0.000 0.977 52 Q CA 1.418 57.183 55.803 -0.063 0.000 0.850 52 Q CB -0.112 28.599 28.738 -0.045 0.000 0.901 52 Q HN 0.350 nan 8.270 nan 0.000 0.429 53 A N 0.819 123.576 122.820 -0.107 0.000 1.933 53 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 53 A C 2.205 179.636 177.584 -0.255 0.000 1.175 53 A CA 1.556 53.511 52.037 -0.137 0.000 0.628 53 A CB -1.050 17.897 19.000 -0.089 0.000 0.814 53 A HN 0.478 nan 8.150 nan 0.000 0.444 54 G N 0.261 108.873 108.800 -0.313 0.000 2.511 54 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 54 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 54 G C 1.125 175.559 174.900 -0.778 0.000 1.218 54 G CA 1.195 45.895 45.100 -0.666 0.000 0.788 54 G HN 0.459 nan 8.290 nan 0.000 0.560 55 D N 0.086 120.300 120.400 -0.310 0.000 2.116 55 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 55 D C 2.317 178.547 176.300 -0.116 0.000 0.998 55 D CA 1.374 55.308 54.000 -0.110 0.000 0.836 55 D CB -0.514 40.266 40.800 -0.032 0.000 0.951 55 D HN 0.509 nan 8.370 nan 0.000 0.449 56 Q N -0.136 119.577 119.800 -0.145 0.000 2.061 56 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 56 Q C 2.263 178.195 176.000 -0.113 0.000 0.984 56 Q CA 0.989 56.730 55.803 -0.104 0.000 0.846 56 Q CB -0.167 28.510 28.738 -0.102 0.000 0.902 56 Q HN 0.212 nan 8.270 nan 0.000 0.421 57 L N 0.063 121.150 121.223 -0.227 0.000 2.017 57 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 57 L C 1.888 178.760 176.870 0.004 0.000 1.073 57 L CA 1.733 56.464 54.840 -0.182 0.000 0.745 57 L CB -0.690 41.174 42.059 -0.326 0.000 0.894 57 L HN 0.210 nan 8.230 nan 0.000 0.432 58 F N -0.400 119.546 119.950 -0.006 0.000 2.234 58 F HA -0.100 4.425 4.527 -0.002 0.000 0.299 58 F C 2.658 178.457 175.800 -0.001 0.000 1.087 58 F CA 1.164 59.163 58.000 -0.001 0.000 1.340 58 F CB -1.318 37.684 39.000 0.002 0.000 1.031 58 F HN 0.272 nan 8.300 nan 0.000 0.500 59 Q N 1.019 120.912 119.800 0.156 0.000 2.172 59 Q HA -0.152 4.186 4.340 -0.002 0.000 0.200 59 Q C 2.202 178.239 176.000 0.061 0.000 0.964 59 Q CA 1.652 57.507 55.803 0.087 0.000 0.855 59 Q CB -0.214 28.551 28.738 0.045 0.000 0.918 59 Q HN 0.407 nan 8.270 nan 0.000 0.444 60 K N -0.935 119.495 120.400 0.051 0.000 2.137 60 K HA 0.022 4.341 4.320 -0.002 0.000 0.202 60 K C 0.087 176.714 176.600 0.045 0.000 1.052 60 K CA 0.543 56.849 56.287 0.031 0.000 0.961 60 K CB 0.415 32.920 32.500 0.007 0.000 0.741 60 K HN -0.081 nan 8.250 nan 0.000 0.452 61 R N 1.185 121.733 120.500 0.080 0.000 2.651 61 R HA 0.187 4.525 4.340 -0.002 0.000 0.282 61 R C -2.261 174.102 176.300 0.106 0.000 1.565 61 R CA -1.727 54.422 56.100 0.080 0.000 1.661 61 R CB 1.277 31.626 30.300 0.082 0.000 1.189 61 R HN 0.248 nan 8.270 nan 0.000 0.621 62 P HA -0.155 nan 4.420 nan 0.000 0.223 62 P C 0.593 177.899 177.300 0.010 0.000 1.151 62 P CA 0.997 64.126 63.100 0.048 0.000 0.787 62 P CB 0.330 32.051 31.700 0.036 0.000 0.788 63 D N 1.158 121.564 120.400 0.010 0.000 2.182 63 D HA -0.139 4.500 4.640 -0.002 0.000 0.201 63 D C 1.859 178.150 176.300 -0.014 0.000 0.986 63 D CA 1.643 55.637 54.000 -0.010 0.000 0.847 63 D CB -1.317 39.478 40.800 -0.008 0.000 0.942 63 D HN 0.223 nan 8.370 nan 0.000 0.467 64 V N 0.214 120.129 119.914 0.001 0.000 2.626 64 V HA -0.109 4.010 4.120 -0.002 0.000 0.252 64 V C 2.353 178.415 176.094 -0.052 0.000 1.067 64 V CA 1.458 63.755 62.300 -0.006 0.000 1.081 64 V CB -0.811 31.036 31.823 0.039 0.000 0.686 64 V HN 0.250 nan 8.190 nan 0.000 0.468 65 V N -2.066 117.782 119.914 -0.110 0.000 3.542 65 V HA 0.438 4.557 4.120 -0.002 0.000 0.296 65 V C 0.830 176.962 176.094 0.062 0.000 1.364 65 V CA 0.128 62.337 62.300 -0.150 0.000 1.118 65 V CB -0.804 30.750 31.823 -0.449 0.000 0.972 65 V HN 0.393 nan 8.190 nan 0.000 0.430 66 S N 1.226 116.942 115.700 0.027 0.000 2.713 66 S HA 0.561 5.030 4.470 -0.002 0.000 0.283 66 S C -2.564 171.861 174.600 -0.291 0.000 1.161 66 S CA -0.917 57.265 58.200 -0.029 0.000 0.999 66 S CB 1.128 64.288 63.200 -0.066 0.000 1.039 66 S HN 0.220 nan 8.310 nan 0.000 0.548 67 P HA 0.128 nan 4.420 nan 0.000 0.262 67 P C 0.859 177.845 177.300 -0.524 0.000 1.182 67 P CA 1.335 63.786 63.100 -1.081 0.000 0.761 67 P CB 0.066 31.389 31.700 -0.629 0.000 0.795 68 G N 2.002 110.541 108.800 -0.434 0.000 2.234 68 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.260 68 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.260 68 G C 0.677 175.530 174.900 -0.079 0.000 0.987 68 G CA -0.096 44.903 45.100 -0.168 0.000 0.625 68 G HN 0.889 nan 8.290 nan 0.000 0.532 69 G N -0.332 108.424 108.800 -0.073 0.000 2.569 69 G HA2 0.400 4.359 3.960 -0.002 0.000 0.249 69 G HA3 0.400 4.359 3.960 -0.002 0.000 0.249 69 G C 0.700 175.629 174.900 0.049 0.000 1.216 69 G CA 0.642 45.740 45.100 -0.004 0.000 0.845 69 G HN 0.396 nan 8.290 nan 0.000 0.568 70 N N 0.408 119.128 118.700 0.033 0.000 2.166 70 N HA -0.074 4.665 4.740 -0.002 0.000 0.186 70 N C 2.058 177.596 175.510 0.046 0.000 1.019 70 N CA 1.650 54.725 53.050 0.043 0.000 0.856 70 N CB 0.004 38.510 38.487 0.031 0.000 0.993 70 N HN 0.464 nan 8.380 nan 0.000 0.426 71 A N -1.283 121.550 122.820 0.022 0.000 2.345 71 A HA 0.101 4.420 4.320 -0.002 0.000 0.225 71 A C -0.124 177.428 177.584 -0.053 0.000 1.243 71 A CA -0.493 51.529 52.037 -0.025 0.000 0.875 71 A CB -0.707 18.251 19.000 -0.071 0.000 0.929 71 A HN 0.454 nan 8.150 nan 0.000 0.502 72 Y N 1.521 121.758 120.300 -0.105 0.000 2.721 72 Y HA 0.328 4.877 4.550 -0.001 0.000 0.329 72 Y C 0.772 176.624 175.900 -0.080 0.000 1.211 72 Y CA 1.175 59.213 58.100 -0.104 0.000 1.512 72 Y CB -0.333 38.084 38.460 -0.072 0.000 1.249 72 Y HN 0.761 nan 8.280 nan 0.000 0.549 73 G N 4.781 113.124 108.800 -0.762 0.000 2.570 73 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.686 73 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.686 73 G C -0.060 174.654 174.900 -0.311 0.000 1.257 73 G CA -0.122 44.606 45.100 -0.621 0.000 0.846 73 G HN 0.754 nan 8.290 nan 0.000 0.627 74 Q N -0.358 119.305 119.800 -0.230 0.000 2.046 74 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 74 Q C 2.380 178.323 176.000 -0.095 0.000 0.975 74 Q CA 2.396 58.117 55.803 -0.137 0.000 0.836 74 Q CB -0.056 28.621 28.738 -0.103 0.000 0.896 74 Q HN 0.663 nan 8.270 nan 0.000 0.428 75 E N -0.100 120.046 120.200 -0.089 0.000 2.051 75 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 75 E C 1.888 178.461 176.600 -0.044 0.000 0.991 75 E CA 1.296 57.663 56.400 -0.055 0.000 0.799 75 E CB -0.123 29.549 29.700 -0.046 0.000 0.748 75 E HN 0.350 nan 8.360 nan 0.000 0.449 76 M N 0.243 119.807 119.600 -0.061 0.000 2.117 76 M HA -0.093 4.385 4.480 -0.002 0.000 0.262 76 M C 2.149 178.434 176.300 -0.026 0.000 1.065 76 M CA 1.484 56.763 55.300 -0.034 0.000 1.114 76 M CB -1.273 31.305 32.600 -0.038 0.000 1.361 76 M HN 0.101 nan 8.290 nan 0.000 0.408 77 T N 1.355 115.869 114.554 -0.066 0.000 2.746 77 T HA -0.068 4.280 4.350 -0.002 0.000 0.267 77 T C 1.889 176.622 174.700 0.054 0.000 1.039 77 T CA 1.714 63.791 62.100 -0.039 0.000 1.142 77 T CB -0.242 68.553 68.868 -0.122 0.000 0.866 77 T HN 0.502 nan 8.240 nan 0.000 0.444 78 A N 0.970 123.800 122.820 0.016 0.000 1.933 78 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 78 A C 2.530 180.119 177.584 0.007 0.000 1.175 78 A CA 2.041 54.089 52.037 0.018 0.000 0.628 78 A CB -1.121 17.876 19.000 -0.005 0.000 0.814 78 A HN 0.481 nan 8.150 nan 0.000 0.444 79 T N -0.981 113.575 114.554 0.003 0.000 2.788 79 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 79 T C 1.976 176.689 174.700 0.022 0.000 1.044 79 T CA 1.388 63.484 62.100 -0.005 0.000 1.139 79 T CB -0.837 68.040 68.868 0.015 0.000 0.867 79 T HN 0.673 nan 8.240 nan 0.000 0.454 80 C N 1.313 120.657 119.300 0.073 0.000 2.429 80 C HA 0.026 4.485 4.460 -0.002 0.000 0.277 80 C C 2.573 177.625 174.990 0.103 0.000 1.262 80 C CA 0.395 59.487 59.018 0.123 0.000 1.733 80 C CB -1.520 26.344 27.740 0.206 0.000 2.010 80 C HN 0.530 nan 8.230 nan 0.000 0.483 81 L N 0.500 121.777 121.223 0.090 0.000 2.093 81 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 81 L C 3.062 179.920 176.870 -0.020 0.000 1.085 81 L CA 1.281 56.147 54.840 0.042 0.000 0.755 81 L CB -1.022 41.065 42.059 0.047 0.000 0.904 81 L HN 0.391 nan 8.230 nan 0.000 0.435 82 R N 0.904 121.357 120.500 -0.079 0.000 2.103 82 R HA -0.208 4.130 4.340 -0.002 0.000 0.242 82 R C 1.611 177.688 176.300 -0.371 0.000 1.142 82 R CA 2.095 58.051 56.100 -0.240 0.000 0.960 82 R CB -0.375 29.760 30.300 -0.275 0.000 0.858 82 R HN 0.356 nan 8.270 nan 0.000 0.439 83 D N 0.424 120.721 120.400 -0.171 0.000 2.144 83 D HA -0.103 4.535 4.640 -0.002 0.000 0.200 83 D C 2.057 178.494 176.300 0.227 0.000 0.978 83 D CA 0.832 54.855 54.000 0.040 0.000 0.833 83 D CB -0.206 40.756 40.800 0.270 0.000 0.961 83 D HN 0.232 nan 8.370 nan 0.000 0.470 84 L N 0.368 121.689 121.223 0.163 0.000 2.046 84 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 84 L C 2.105 179.076 176.870 0.168 0.000 1.077 84 L CA 1.278 56.233 54.840 0.192 0.000 0.747 84 L CB -0.358 41.754 42.059 0.088 0.000 0.896 84 L HN -0.006 nan 8.230 nan 0.000 0.432 85 D N -1.022 119.421 120.400 0.072 0.000 2.144 85 D HA -0.239 4.399 4.640 -0.002 0.000 0.199 85 D C 2.107 178.468 176.300 0.102 0.000 0.984 85 D CA 1.150 55.180 54.000 0.051 0.000 0.834 85 D CB 0.057 40.852 40.800 -0.009 0.000 0.955 85 D HN 0.143 nan 8.370 nan 0.000 0.465 86 Y N -0.248 120.028 120.300 -0.039 0.000 2.097 86 Y HA -0.208 4.341 4.550 -0.002 0.000 0.282 86 Y C 2.102 177.860 175.900 -0.238 0.000 1.152 86 Y CA 1.006 59.007 58.100 -0.164 0.000 1.136 86 Y CB -1.172 37.146 38.460 -0.236 0.000 0.975 86 Y HN 0.176 nan 8.280 nan 0.000 0.498 87 Y N -1.004 119.384 120.300 0.148 0.000 2.293 87 Y HA -0.198 4.351 4.550 -0.002 0.000 0.291 87 Y C 2.622 178.481 175.900 -0.068 0.000 1.137 87 Y CA 0.826 58.949 58.100 0.038 0.000 1.202 87 Y CB -0.680 37.822 38.460 0.070 0.000 0.990 87 Y HN 0.070 nan 8.280 nan 0.000 0.537 88 L N -0.051 121.222 121.223 0.083 0.000 1.994 88 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 88 L C 2.682 179.459 176.870 -0.154 0.000 1.071 88 L CA 1.701 56.524 54.840 -0.028 0.000 0.745 88 L CB -0.364 41.718 42.059 0.039 0.000 0.892 88 L HN 0.191 nan 8.230 nan 0.000 0.431 89 R N -0.393 119.999 120.500 -0.179 0.000 2.103 89 R HA -0.239 4.100 4.340 -0.002 0.000 0.242 89 R C 2.253 178.115 176.300 -0.730 0.000 1.142 89 R CA 1.638 57.498 56.100 -0.400 0.000 0.960 89 R CB -0.235 29.865 30.300 -0.332 0.000 0.858 89 R HN 0.238 nan 8.270 nan 0.000 0.439 90 L N 0.780 121.710 121.223 -0.489 0.000 2.046 90 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 90 L C 2.207 178.953 176.870 -0.208 0.000 1.077 90 L CA 1.551 56.185 54.840 -0.342 0.000 0.747 90 L CB -0.442 41.547 42.059 -0.117 0.000 0.896 90 L HN 0.275 nan 8.230 nan 0.000 0.432 91 I N -0.917 119.524 120.570 -0.215 0.000 2.226 91 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 91 I C 2.447 178.369 176.117 -0.325 0.000 1.100 91 I CA 1.736 62.871 61.300 -0.275 0.000 1.374 91 I CB -0.544 37.164 38.000 -0.486 0.000 1.057 91 I HN 0.443 nan 8.210 nan 0.000 0.413 92 T N -1.508 112.873 114.554 -0.289 0.000 2.867 92 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 92 T C 1.870 176.525 174.700 -0.074 0.000 1.057 92 T CA 1.102 63.083 62.100 -0.198 0.000 1.136 92 T CB -0.524 68.254 68.868 -0.151 0.000 0.874 92 T HN 0.183 nan 8.240 nan 0.000 0.466 93 Y N 2.221 122.445 120.300 -0.126 0.000 2.163 93 Y HA 0.211 4.760 4.550 -0.002 0.000 0.288 93 Y C 3.039 178.866 175.900 -0.121 0.000 1.136 93 Y CA 0.252 58.295 58.100 -0.094 0.000 1.147 93 Y CB -1.405 37.016 38.460 -0.065 0.000 0.987 93 Y HN 0.370 nan 8.280 nan 0.000 0.509 94 G N 0.093 108.888 108.800 -0.009 0.000 2.440 94 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 94 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 94 G C 1.834 176.521 174.900 -0.355 0.000 1.154 94 G CA 1.112 46.146 45.100 -0.110 0.000 0.767 94 G HN 0.391 nan 8.290 nan 0.000 0.552 95 I N 0.310 120.477 120.570 -0.672 0.000 2.179 95 I HA -0.167 4.002 4.170 -0.002 0.000 0.242 95 I C 2.751 178.785 176.117 -0.138 0.000 1.088 95 I CA 0.618 61.553 61.300 -0.609 0.000 1.357 95 I CB -0.252 37.472 38.000 -0.461 0.000 1.051 95 I HN 0.035 nan 8.210 nan 0.000 0.409 96 V N 0.927 120.803 119.914 -0.064 0.000 2.427 96 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 96 V C 2.583 178.748 176.094 0.119 0.000 1.051 96 V CA 1.897 64.210 62.300 0.021 0.000 1.048 96 V CB -0.819 31.023 31.823 0.032 0.000 0.666 96 V HN 0.491 nan 8.190 nan 0.000 0.456 97 A N -0.850 122.049 122.820 0.131 0.000 2.067 97 A HA 0.285 4.603 4.320 -0.002 0.000 0.217 97 A C 2.170 179.942 177.584 0.313 0.000 1.156 97 A CA 1.480 53.645 52.037 0.212 0.000 0.683 97 A CB -0.453 18.604 19.000 0.094 0.000 0.808 97 A HN 1.151 nan 8.150 nan 0.000 0.455 98 G N -0.536 108.434 108.800 0.283 0.000 2.195 98 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.246 98 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.246 98 G C -0.161 174.902 174.900 0.272 0.000 0.984 98 G CA 0.883 46.183 45.100 0.334 0.000 0.633 98 G HN 1.105 nan 8.290 nan 0.000 0.525 99 D N -1.703 118.827 120.400 0.217 0.000 2.610 99 D HA 0.552 5.191 4.640 -0.002 0.000 0.271 99 D C 1.021 177.415 176.300 0.156 0.000 1.174 99 D CA 0.060 54.141 54.000 0.135 0.000 0.949 99 D CB 0.895 41.687 40.800 -0.014 0.000 1.430 99 D HN 0.842 nan 8.370 nan 0.000 0.467 100 V N -2.705 117.192 119.914 -0.028 0.000 3.623 100 V HA 0.060 4.179 4.120 -0.002 0.000 0.271 100 V C 1.357 177.393 176.094 -0.097 0.000 1.248 100 V CA 1.134 63.356 62.300 -0.130 0.000 1.156 100 V CB -1.037 30.326 31.823 -0.767 0.000 0.870 100 V HN 0.623 nan 8.190 nan 0.000 0.453 101 T N 1.900 116.418 114.554 -0.059 0.000 2.699 101 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 101 T C -0.056 174.656 174.700 0.020 0.000 1.036 101 T CA 2.604 64.688 62.100 -0.026 0.000 1.147 101 T CB -1.131 67.715 68.868 -0.037 0.000 0.862 101 T HN 0.535 nan 8.240 nan 0.000 0.446 102 P HA 0.055 nan 4.420 nan 0.000 0.216 102 P C 1.440 178.804 177.300 0.108 0.000 1.153 102 P CA 0.840 63.978 63.100 0.063 0.000 0.848 102 P CB -0.185 31.569 31.700 0.090 0.000 0.787 103 I N -0.499 120.155 120.570 0.141 0.000 2.202 103 I HA -0.211 3.957 4.170 -0.002 0.000 0.242 103 I C 2.534 178.788 176.117 0.228 0.000 1.091 103 I CA 1.442 62.864 61.300 0.204 0.000 1.368 103 I CB -0.807 37.381 38.000 0.313 0.000 1.058 103 I HN 0.012 nan 8.210 nan 0.000 0.410 104 E N 1.647 121.984 120.200 0.228 0.000 2.038 104 E HA -0.269 4.079 4.350 -0.002 0.000 0.195 104 E C 2.043 178.719 176.600 0.127 0.000 1.000 104 E CA 1.705 58.240 56.400 0.226 0.000 0.803 104 E CB 0.001 29.806 29.700 0.174 0.000 0.750 104 E HN 0.523 nan 8.360 nan 0.000 0.448 105 E N -0.090 120.156 120.200 0.077 0.000 2.150 105 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 105 E C 2.173 178.786 176.600 0.022 0.000 0.985 105 E CA 1.087 57.510 56.400 0.039 0.000 0.814 105 E CB 0.034 29.743 29.700 0.016 0.000 0.752 105 E HN 0.407 nan 8.360 nan 0.000 0.466 106 I N -0.624 119.962 120.570 0.027 0.000 2.494 106 I HA -0.008 4.161 4.170 -0.002 0.000 0.250 106 I C 2.048 178.136 176.117 -0.048 0.000 1.112 106 I CA 0.993 62.282 61.300 -0.018 0.000 1.438 106 I CB 0.244 38.236 38.000 -0.012 0.000 1.111 106 I HN 0.060 nan 8.210 nan 0.000 0.431 107 G N -0.421 108.384 108.800 0.009 0.000 3.528 107 G HA2 0.240 4.199 3.960 -0.002 0.000 0.266 107 G HA3 0.240 4.199 3.960 -0.002 0.000 0.266 107 G C 1.053 176.071 174.900 0.195 0.000 1.004 107 G CA -0.051 45.064 45.100 0.024 0.000 0.853 107 G HN 0.030 nan 8.290 nan 0.000 0.501 108 I N 0.557 121.227 120.570 0.167 0.000 3.443 108 I HA 0.164 4.332 4.170 -0.002 0.000 0.277 108 I C 0.925 177.101 176.117 0.099 0.000 1.169 108 I CA 0.389 61.783 61.300 0.156 0.000 1.419 108 I CB -0.183 37.927 38.000 0.183 0.000 1.331 108 I HN -0.212 nan 8.210 nan 0.000 0.458 109 V N 2.881 122.844 119.914 0.082 0.000 2.493 109 V HA 0.334 4.453 4.120 -0.002 0.000 0.292 109 V C 1.406 177.518 176.094 0.031 0.000 1.016 109 V CA 1.063 63.395 62.300 0.053 0.000 1.097 109 V CB -0.212 31.637 31.823 0.042 0.000 0.947 109 V HN 0.779 nan 8.190 nan 0.000 0.479 110 G N 3.715 112.532 108.800 0.027 0.000 2.179 110 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 110 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 110 G C 0.760 175.663 174.900 0.005 0.000 0.977 110 G CA 0.462 45.569 45.100 0.012 0.000 0.641 110 G HN 0.788 nan 8.290 nan 0.000 0.533 111 V N 0.828 120.757 119.914 0.026 0.000 2.407 111 V HA -0.129 3.990 4.120 -0.002 0.000 0.248 111 V C 2.844 178.980 176.094 0.070 0.000 1.055 111 V CA 2.991 65.307 62.300 0.027 0.000 1.049 111 V CB -0.365 31.530 31.823 0.119 0.000 0.662 111 V HN 0.582 nan 8.190 nan 0.000 0.455 112 R N -0.584 119.967 120.500 0.084 0.000 2.115 112 R HA -0.138 4.201 4.340 -0.002 0.000 0.230 112 R C 2.136 178.486 176.300 0.084 0.000 1.111 112 R CA 1.582 57.744 56.100 0.103 0.000 0.976 112 R CB -0.196 30.146 30.300 0.070 0.000 0.870 112 R HN 0.521 nan 8.270 nan 0.000 0.445 113 E N 0.642 120.870 120.200 0.047 0.000 2.072 113 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 113 E C 1.828 178.443 176.600 0.026 0.000 0.982 113 E CA 0.993 57.413 56.400 0.033 0.000 0.803 113 E CB -0.149 29.562 29.700 0.017 0.000 0.755 113 E HN 0.206 nan 8.360 nan 0.000 0.453 114 M N -0.543 119.048 119.600 -0.016 0.000 2.084 114 M HA -0.227 4.252 4.480 -0.002 0.000 0.259 114 M C 1.553 177.848 176.300 -0.008 0.000 1.072 114 M CA 1.669 56.928 55.300 -0.069 0.000 1.107 114 M CB -0.211 32.266 32.600 -0.204 0.000 1.299 114 M HN 0.129 nan 8.290 nan 0.000 0.413 115 Y N 0.781 121.116 120.300 0.059 0.000 2.224 115 Y HA -0.221 4.328 4.550 -0.001 0.000 0.289 115 Y C 2.562 178.487 175.900 0.042 0.000 1.146 115 Y CA 1.791 59.925 58.100 0.057 0.000 1.182 115 Y CB -0.905 37.592 38.460 0.061 0.000 0.983 115 Y HN 0.360 nan 8.280 nan 0.000 0.524 116 K N -0.567 119.947 120.400 0.189 0.000 2.026 116 K HA -0.194 4.124 4.320 -0.002 0.000 0.208 116 K C 2.572 179.226 176.600 0.089 0.000 1.048 116 K CA 1.535 57.890 56.287 0.113 0.000 0.929 116 K CB -0.308 32.239 32.500 0.079 0.000 0.713 116 K HN 0.193 nan 8.250 nan 0.000 0.439 117 S N 0.758 116.505 115.700 0.078 0.000 2.356 117 S HA -0.080 4.389 4.470 -0.002 0.000 0.223 117 S C 1.929 176.571 174.600 0.071 0.000 1.032 117 S CA 1.130 59.365 58.200 0.058 0.000 1.005 117 S CB -0.233 62.991 63.200 0.041 0.000 0.867 117 S HN 0.367 nan 8.310 nan 0.000 0.449 118 L N 0.491 121.775 121.223 0.102 0.000 2.275 118 L HA 0.096 4.434 4.340 -0.002 0.000 0.215 118 L C 1.907 178.842 176.870 0.109 0.000 1.119 118 L CA 0.736 55.646 54.840 0.117 0.000 0.790 118 L CB -0.604 41.565 42.059 0.183 0.000 0.919 118 L HN 0.625 nan 8.230 nan 0.000 0.443 119 G N -0.531 108.333 108.800 0.107 0.000 2.141 119 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.242 119 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.242 119 G C 0.300 175.240 174.900 0.066 0.000 0.982 119 G CA 0.210 45.354 45.100 0.074 0.000 0.662 119 G HN 0.265 nan 8.290 nan 0.000 0.527 120 T N 3.542 118.154 114.554 0.097 0.000 2.851 120 T HA 0.479 4.828 4.350 -0.002 0.000 0.298 120 T C -1.849 172.812 174.700 -0.066 0.000 0.977 120 T CA -0.351 61.750 62.100 0.003 0.000 1.126 120 T CB 1.776 70.611 68.868 -0.055 0.000 0.916 120 T HN 0.223 nan 8.240 nan 0.000 0.529 121 P HA 0.210 nan 4.420 nan 0.000 0.274 121 P C 0.927 178.141 177.300 -0.144 0.000 1.291 121 P CA -0.205 62.852 63.100 -0.073 0.000 0.815 121 P CB 0.454 32.127 31.700 -0.045 0.000 0.897 122 I N 3.448 123.944 120.570 -0.123 0.000 2.208 122 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 122 I C 1.838 177.881 176.117 -0.123 0.000 1.097 122 I CA 1.755 62.965 61.300 -0.150 0.000 1.363 122 I CB -0.030 37.962 38.000 -0.014 0.000 1.051 122 I HN 0.315 nan 8.210 nan 0.000 0.413 123 D N 1.293 121.647 120.400 -0.077 0.000 2.149 123 D HA -0.243 4.396 4.640 -0.002 0.000 0.198 123 D C 1.978 178.235 176.300 -0.071 0.000 0.990 123 D CA 1.487 55.449 54.000 -0.063 0.000 0.839 123 D CB -0.425 40.351 40.800 -0.040 0.000 0.948 123 D HN 0.454 nan 8.370 nan 0.000 0.460 124 A N 1.066 123.842 122.820 -0.074 0.000 1.930 124 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 124 A C 2.682 180.216 177.584 -0.084 0.000 1.175 124 A CA 1.331 53.334 52.037 -0.056 0.000 0.627 124 A CB -0.734 18.249 19.000 -0.028 0.000 0.815 124 A HN 0.194 nan 8.150 nan 0.000 0.443 125 V N 0.026 119.850 119.914 -0.150 0.000 2.407 125 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 125 V C 3.022 179.026 176.094 -0.149 0.000 1.055 125 V CA 1.849 64.046 62.300 -0.172 0.000 1.049 125 V CB -1.376 30.263 31.823 -0.307 0.000 0.662 125 V HN 0.608 nan 8.190 nan 0.000 0.455 126 A N 0.399 123.134 122.820 -0.142 0.000 1.865 126 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 126 A C 2.473 180.007 177.584 -0.083 0.000 1.191 126 A CA 2.321 54.284 52.037 -0.123 0.000 0.623 126 A CB -1.023 17.917 19.000 -0.099 0.000 0.826 126 A HN 0.595 nan 8.150 nan 0.000 0.444 127 A N -0.660 122.119 122.820 -0.068 0.000 1.978 127 A HA 0.058 4.377 4.320 -0.002 0.000 0.220 127 A C 2.371 179.919 177.584 -0.061 0.000 1.170 127 A CA 2.066 54.070 52.037 -0.054 0.000 0.636 127 A CB -1.355 17.619 19.000 -0.044 0.000 0.810 127 A HN 0.804 nan 8.150 nan 0.000 0.448 128 G N -0.806 107.952 108.800 -0.069 0.000 2.408 128 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.217 128 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.217 128 G C 1.456 176.335 174.900 -0.035 0.000 1.150 128 G CA 1.143 46.197 45.100 -0.076 0.000 0.776 128 G HN 0.332 nan 8.290 nan 0.000 0.542 129 V N 1.118 121.021 119.914 -0.019 0.000 2.358 129 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 129 V C 3.067 179.218 176.094 0.094 0.000 1.047 129 V CA 2.097 64.438 62.300 0.068 0.000 1.035 129 V CB -0.453 31.372 31.823 0.002 0.000 0.658 129 V HN 0.342 nan 8.190 nan 0.000 0.452 130 S N 0.535 116.242 115.700 0.012 0.000 2.382 130 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 130 S C 2.229 176.778 174.600 -0.085 0.000 1.027 130 S CA 1.359 59.542 58.200 -0.029 0.000 0.991 130 S CB -0.483 62.696 63.200 -0.035 0.000 0.823 130 S HN 0.648 nan 8.310 nan 0.000 0.469 131 A N 1.474 124.250 122.820 -0.074 0.000 1.972 131 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 131 A C 2.117 179.634 177.584 -0.112 0.000 1.169 131 A CA 1.293 53.273 52.037 -0.095 0.000 0.635 131 A CB -0.554 18.385 19.000 -0.102 0.000 0.810 131 A HN 0.463 nan 8.150 nan 0.000 0.446 132 M N -1.031 118.522 119.600 -0.077 0.000 2.200 132 M HA -0.111 4.367 4.480 -0.002 0.000 0.265 132 M C 2.274 178.333 176.300 -0.401 0.000 1.066 132 M CA 1.706 56.966 55.300 -0.066 0.000 1.127 132 M CB -0.313 32.414 32.600 0.213 0.000 1.379 132 M HN 0.502 nan 8.290 nan 0.000 0.420 133 K N 0.690 120.684 120.400 -0.678 0.000 2.032 133 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 133 K C 1.606 177.905 176.600 -0.501 0.000 1.048 133 K CA 1.581 57.232 56.287 -1.060 0.000 0.927 133 K CB -0.018 32.108 32.500 -0.625 0.000 0.712 133 K HN 0.270 nan 8.250 nan 0.000 0.441 134 N N 0.627 119.154 118.700 -0.287 0.000 2.069 134 N HA -0.155 4.583 4.740 -0.002 0.000 0.191 134 N C 1.889 177.309 175.510 -0.150 0.000 1.031 134 N CA 1.507 54.453 53.050 -0.174 0.000 0.852 134 N CB -0.530 37.885 38.487 -0.121 0.000 1.018 134 N HN 0.038 nan 8.380 nan 0.000 0.423 135 V N 1.543 121.370 119.914 -0.146 0.000 2.407 135 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 135 V C 2.395 178.434 176.094 -0.092 0.000 1.055 135 V CA 1.694 63.936 62.300 -0.097 0.000 1.049 135 V CB -1.003 30.777 31.823 -0.072 0.000 0.662 135 V HN 0.302 nan 8.190 nan 0.000 0.455 136 A N -0.337 122.395 122.820 -0.147 0.000 2.015 136 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 136 A C 2.463 179.999 177.584 -0.080 0.000 1.163 136 A CA 1.858 53.836 52.037 -0.098 0.000 0.646 136 A CB -0.550 18.361 19.000 -0.148 0.000 0.806 136 A HN 0.504 nan 8.150 nan 0.000 0.448 137 S N 0.540 116.170 115.700 -0.117 0.000 2.383 137 S HA -0.111 4.358 4.470 -0.002 0.000 0.229 137 S C 1.873 176.447 174.600 -0.044 0.000 1.030 137 S CA 1.474 59.630 58.200 -0.075 0.000 1.002 137 S CB -0.271 62.877 63.200 -0.086 0.000 0.829 137 S HN 0.612 nan 8.310 nan 0.000 0.467 138 S N 0.470 116.143 115.700 -0.045 0.000 2.660 138 S HA 0.169 4.638 4.470 -0.002 0.000 0.228 138 S C 0.945 175.535 174.600 -0.017 0.000 0.966 138 S CA 0.316 58.498 58.200 -0.029 0.000 0.940 138 S CB -0.042 63.139 63.200 -0.031 0.000 0.773 138 S HN 0.422 nan 8.310 nan 0.000 0.535 139 I N -0.250 120.313 120.570 -0.013 0.000 4.620 139 I HA 0.404 4.573 4.170 -0.002 0.000 0.347 139 I C -0.889 175.233 176.117 0.009 0.000 1.302 139 I CA 0.152 61.452 61.300 -0.000 0.000 1.277 139 I CB 0.560 38.562 38.000 0.004 0.000 1.566 139 I HN 0.046 nan 8.210 nan 0.000 0.547 140 L N 0.869 122.096 121.223 0.008 0.000 2.365 140 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 140 L C 0.416 177.295 176.870 0.015 0.000 1.000 140 L CA -0.806 54.045 54.840 0.020 0.000 0.819 140 L CB 2.039 44.118 42.059 0.034 0.000 1.284 140 L HN 0.196 nan 8.230 nan 0.000 0.418 141 S N 1.519 117.231 115.700 0.019 0.000 2.580 141 S HA 0.179 4.647 4.470 -0.002 0.000 0.266 141 S C 1.251 175.862 174.600 0.018 0.000 1.354 141 S CA 0.062 58.272 58.200 0.016 0.000 1.008 141 S CB 1.366 64.576 63.200 0.018 0.000 0.898 141 S HN 0.740 nan 8.310 nan 0.000 0.555 142 A N 0.655 123.483 122.820 0.014 0.000 1.978 142 A HA -0.141 4.177 4.320 -0.002 0.000 0.220 142 A C 2.172 179.771 177.584 0.024 0.000 1.170 142 A CA 1.832 53.878 52.037 0.015 0.000 0.636 142 A CB -1.114 17.892 19.000 0.010 0.000 0.810 142 A HN 1.014 nan 8.150 nan 0.000 0.448 143 E N -0.404 119.812 120.200 0.027 0.000 2.047 143 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 143 E C 1.288 177.917 176.600 0.049 0.000 0.987 143 E CA 1.282 57.702 56.400 0.034 0.000 0.799 143 E CB -0.084 29.634 29.700 0.030 0.000 0.752 143 E HN 0.538 nan 8.360 nan 0.000 0.449 144 D N 0.271 120.701 120.400 0.050 0.000 2.097 144 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 144 D C 1.819 178.172 176.300 0.088 0.000 0.984 144 D CA 1.436 55.477 54.000 0.068 0.000 0.826 144 D CB -0.402 40.432 40.800 0.057 0.000 0.973 144 D HN 0.279 nan 8.370 nan 0.000 0.460 145 A N 0.820 123.679 122.820 0.065 0.000 1.940 145 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 145 A C 2.252 179.883 177.584 0.079 0.000 1.176 145 A CA 2.229 54.303 52.037 0.062 0.000 0.631 145 A CB -0.691 18.320 19.000 0.019 0.000 0.814 145 A HN 0.241 nan 8.150 nan 0.000 0.446 146 A N -0.587 122.272 122.820 0.066 0.000 1.929 146 A HA -0.106 4.212 4.320 -0.002 0.000 0.216 146 A C 2.026 179.665 177.584 0.091 0.000 1.176 146 A CA 1.650 53.725 52.037 0.064 0.000 0.628 146 A CB -0.434 18.592 19.000 0.043 0.000 0.816 146 A HN 0.663 nan 8.150 nan 0.000 0.444 147 E N -0.116 120.152 120.200 0.113 0.000 2.047 147 E HA -0.079 4.269 4.350 -0.002 0.000 0.191 147 E C 2.146 178.909 176.600 0.271 0.000 0.987 147 E CA 0.976 57.467 56.400 0.152 0.000 0.799 147 E CB -0.239 29.550 29.700 0.148 0.000 0.752 147 E HN 0.501 nan 8.360 nan 0.000 0.449 148 A N 0.727 123.727 122.820 0.300 0.000 1.898 148 A HA -0.058 4.260 4.320 -0.002 0.000 0.216 148 A C 2.421 180.335 177.584 0.549 0.000 1.181 148 A CA 1.556 53.857 52.037 0.439 0.000 0.620 148 A CB -1.196 18.015 19.000 0.351 0.000 0.819 148 A HN 0.456 nan 8.150 nan 0.000 0.442 149 G N -0.263 108.759 108.800 0.370 0.000 2.469 149 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.220 149 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.220 149 G C 1.691 176.755 174.900 0.272 0.000 1.136 149 G CA 1.475 46.768 45.100 0.321 0.000 0.759 149 G HN 0.829 nan 8.290 nan 0.000 0.562 150 A N 0.015 122.919 122.820 0.139 0.000 1.978 150 A HA -0.012 4.307 4.320 -0.002 0.000 0.220 150 A C 2.170 179.745 177.584 -0.015 0.000 1.170 150 A CA 1.620 53.649 52.037 -0.014 0.000 0.636 150 A CB -0.529 18.358 19.000 -0.188 0.000 0.810 150 A HN 0.451 nan 8.150 nan 0.000 0.448 151 Y N -1.764 118.633 120.300 0.162 0.000 2.153 151 Y HA -0.073 4.475 4.550 -0.002 0.000 0.289 151 Y C 2.156 178.155 175.900 0.165 0.000 1.127 151 Y CA 1.453 59.631 58.100 0.131 0.000 1.131 151 Y CB -0.842 37.623 38.460 0.008 0.000 0.995 151 Y HN 0.290 nan 8.280 nan 0.000 0.505 152 F N 0.692 120.802 119.950 0.267 0.000 2.120 152 F HA -0.282 4.244 4.527 -0.002 0.000 0.300 152 F C 2.075 177.926 175.800 0.086 0.000 1.095 152 F CA 1.796 59.884 58.000 0.147 0.000 1.249 152 F CB -0.460 38.599 39.000 0.098 0.000 0.995 152 F HN 0.109 nan 8.300 nan 0.000 0.480 153 D N -1.418 119.150 120.400 0.280 0.000 2.144 153 D HA -0.208 4.431 4.640 -0.002 0.000 0.200 153 D C 1.978 178.344 176.300 0.111 0.000 0.978 153 D CA 1.070 55.159 54.000 0.147 0.000 0.833 153 D CB -0.671 40.195 40.800 0.109 0.000 0.961 153 D HN 0.339 nan 8.370 nan 0.000 0.470 154 Y N 1.980 122.314 120.300 0.057 0.000 2.114 154 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 154 Y C 2.160 178.086 175.900 0.043 0.000 1.143 154 Y CA 1.234 59.356 58.100 0.036 0.000 1.135 154 Y CB -0.575 37.904 38.460 0.032 0.000 0.980 154 Y HN -0.215 nan 8.280 nan 0.000 0.499 155 V N 1.012 120.823 119.914 -0.171 0.000 2.255 155 V HA -0.352 3.767 4.120 -0.002 0.000 0.247 155 V C 2.784 178.721 176.094 -0.263 0.000 1.051 155 V CA 2.169 64.305 62.300 -0.273 0.000 1.018 155 V CB -1.783 30.004 31.823 -0.059 0.000 0.641 155 V HN 0.596 nan 8.190 nan 0.000 0.445 156 A N 0.403 123.149 122.820 -0.124 0.000 1.933 156 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 156 A C 2.386 179.900 177.584 -0.118 0.000 1.175 156 A CA 1.954 53.928 52.037 -0.105 0.000 0.628 156 A CB -1.149 17.834 19.000 -0.028 0.000 0.814 156 A HN 0.556 nan 8.150 nan 0.000 0.444 157 G N -0.700 108.025 108.800 -0.126 0.000 2.402 157 G HA2 0.065 4.024 3.960 -0.002 0.000 0.216 157 G HA3 0.065 4.024 3.960 -0.002 0.000 0.216 157 G C 1.668 176.480 174.900 -0.147 0.000 1.162 157 G CA 1.196 46.231 45.100 -0.108 0.000 0.777 157 G HN 0.780 nan 8.290 nan 0.000 0.539 158 A N 0.197 122.854 122.820 -0.272 0.000 2.014 158 A HA 0.291 4.610 4.320 -0.002 0.000 0.218 158 A C 1.980 179.482 177.584 -0.138 0.000 1.163 158 A CA 0.458 52.351 52.037 -0.240 0.000 0.652 158 A CB -0.190 18.549 19.000 -0.434 0.000 0.808 158 A HN 0.323 nan 8.150 nan 0.000 0.449 159 L N 0.220 121.353 121.223 -0.151 0.000 2.715 159 L HA 0.247 4.586 4.340 -0.002 0.000 0.238 159 L C 1.154 177.982 176.870 -0.070 0.000 1.212 159 L CA -0.352 54.430 54.840 -0.097 0.000 1.017 159 L CB -0.529 41.431 42.059 -0.165 0.000 1.269 159 L HN 0.410 nan 8.230 nan 0.000 0.452 160 A N 0.000 122.785 122.820 -0.058 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 160 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 160 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486