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 3d9s_1_C DATA FIRST_RESID 3 DATA SEQUENCE KEVCSVAFLK AVFAEFLATL IFVFFGLGSA LKWPSALPTI LQIALAFGLA DATA SEQUENCE IGTLAQALGP VSGGHINPAI TLALLVGNQI SLLRAFFYVA AQLVGAIAGA DATA SEQUENCE GILYGVAPLN ARGNLAVNAL NNNTTQGQAM VVELILTFQL ALCIFASTDS DATA SEQUENCE RRTSPVGSPA LSIGLSVTLG HLVGIYFTGC SMNPARSFGP AVVMNRFSPA DATA SEQUENCE HWVFWVGPIV GAVLAAILYF YLLFPNSLSL SERVAIIKGT YEP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.527 176.600 -0.122 0.000 0.988 3 K CA 0.000 56.237 56.287 -0.082 0.000 0.838 3 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 4 E N 0.465 120.532 120.200 -0.222 0.000 2.726 4 E HA 0.016 4.368 4.350 0.002 0.000 0.329 4 E C 1.405 177.692 176.600 -0.522 0.000 0.595 4 E CA 0.875 57.060 56.400 -0.358 0.000 1.965 4 E CB -0.248 29.104 29.700 -0.582 0.000 1.717 4 E HN 0.311 nan 8.360 nan 0.000 0.531 5 V N 0.982 120.194 119.914 -1.170 0.000 2.553 5 V HA -0.415 3.706 4.120 0.002 0.000 0.200 5 V C 1.445 177.364 176.094 -0.291 0.000 1.007 5 V CA 1.966 63.712 62.300 -0.922 0.000 1.075 5 V CB -1.628 29.841 31.823 -0.589 0.000 1.080 5 V HN 0.612 nan 8.190 nan 0.000 0.480 6 C N 2.897 122.067 119.300 -0.215 0.000 3.031 6 C HA 0.519 4.981 4.460 0.002 0.000 0.489 6 C C 0.832 175.788 174.990 -0.058 0.000 1.020 6 C CA 0.597 59.557 59.018 -0.097 0.000 1.104 6 C CB -2.165 25.526 27.740 -0.081 0.000 1.470 6 C HN 0.851 nan 8.230 nan 0.000 0.583 7 S N 0.331 116.025 115.700 -0.011 0.000 2.543 7 S HA 0.316 4.787 4.470 0.002 0.000 0.274 7 S C -0.115 174.529 174.600 0.073 0.000 1.149 7 S CA -0.508 57.715 58.200 0.038 0.000 0.866 7 S CB 1.187 64.425 63.200 0.064 0.000 1.111 7 S HN 0.131 nan 8.310 nan 0.000 0.457 8 V N 3.157 123.105 119.914 0.056 0.000 3.041 8 V HA 0.154 4.275 4.120 0.002 0.000 0.260 8 V C 2.455 178.593 176.094 0.074 0.000 1.105 8 V CA 2.253 64.584 62.300 0.051 0.000 1.125 8 V CB -0.706 31.133 31.823 0.027 0.000 0.730 8 V HN 0.984 nan 8.190 nan 0.000 0.479 9 A N -0.480 122.397 122.820 0.095 0.000 1.841 9 A HA -0.191 4.131 4.320 0.002 0.000 0.214 9 A C 2.054 179.732 177.584 0.158 0.000 1.195 9 A CA 1.968 54.072 52.037 0.111 0.000 0.611 9 A CB -0.823 18.245 19.000 0.113 0.000 0.835 9 A HN 0.549 nan 8.150 nan 0.000 0.443 10 F N 0.314 120.286 119.950 0.036 0.000 2.234 10 F HA -0.082 4.447 4.527 0.002 0.000 0.299 10 F C 1.869 177.698 175.800 0.049 0.000 1.087 10 F CA 1.494 59.525 58.000 0.051 0.000 1.340 10 F CB -0.042 38.961 39.000 0.005 0.000 1.031 10 F HN 0.239 nan 8.300 nan 0.000 0.500 11 L N 0.347 121.704 121.223 0.225 0.000 2.156 11 L HA -0.076 4.266 4.340 0.002 0.000 0.208 11 L C 1.961 178.888 176.870 0.094 0.000 1.095 11 L CA 1.628 56.547 54.840 0.131 0.000 0.770 11 L CB -0.740 41.373 42.059 0.090 0.000 0.914 11 L HN -0.207 nan 8.230 nan 0.000 0.439 12 K N 0.717 121.169 120.400 0.086 0.000 2.103 12 K HA 0.142 4.464 4.320 0.002 0.000 0.204 12 K C 2.187 178.847 176.600 0.100 0.000 1.052 12 K CA 1.288 57.639 56.287 0.108 0.000 0.945 12 K CB -0.987 31.561 32.500 0.080 0.000 0.722 12 K HN 0.489 nan 8.250 nan 0.000 0.443 13 A N 0.656 123.482 122.820 0.009 0.000 1.835 13 A HA -0.150 4.171 4.320 0.002 0.000 0.215 13 A C 2.350 179.804 177.584 -0.217 0.000 1.199 13 A CA 2.103 54.080 52.037 -0.100 0.000 0.615 13 A CB -0.967 17.988 19.000 -0.075 0.000 0.838 13 A HN 0.026 nan 8.150 nan 0.000 0.444 14 V N -0.945 118.868 119.914 -0.168 0.000 2.324 14 V HA -0.288 3.833 4.120 0.002 0.000 0.250 14 V C 2.365 178.476 176.094 0.029 0.000 1.060 14 V CA 2.296 64.526 62.300 -0.116 0.000 1.042 14 V CB -1.129 30.708 31.823 0.022 0.000 0.650 14 V HN 0.638 nan 8.190 nan 0.000 0.450 15 F N 1.510 121.456 119.950 -0.008 0.000 2.293 15 F HA 0.020 4.549 4.527 0.002 0.000 0.300 15 F C 2.225 178.074 175.800 0.083 0.000 1.086 15 F CA 0.961 59.028 58.000 0.112 0.000 1.375 15 F CB -0.404 38.655 39.000 0.098 0.000 1.045 15 F HN 0.055 nan 8.300 nan 0.000 0.516 16 A N 0.491 123.265 122.820 -0.076 0.000 1.883 16 A HA -0.179 4.142 4.320 0.002 0.000 0.217 16 A C 2.210 179.607 177.584 -0.312 0.000 1.186 16 A CA 1.869 53.766 52.037 -0.234 0.000 0.624 16 A CB -0.738 18.170 19.000 -0.153 0.000 0.822 16 A HN 0.456 nan 8.150 nan 0.000 0.444 17 E N -0.974 119.031 120.200 -0.324 0.000 2.072 17 E HA -0.150 4.201 4.350 0.002 0.000 0.191 17 E C 1.805 178.309 176.600 -0.160 0.000 0.985 17 E CA 1.190 57.402 56.400 -0.312 0.000 0.801 17 E CB -0.533 28.862 29.700 -0.509 0.000 0.750 17 E HN 0.694 nan 8.360 nan 0.000 0.452 18 F N 2.193 122.016 119.950 -0.213 0.000 2.043 18 F HA -0.263 4.265 4.527 0.002 0.000 0.297 18 F C 2.264 177.934 175.800 -0.217 0.000 1.121 18 F CA 1.445 59.354 58.000 -0.151 0.000 1.199 18 F CB -0.663 38.278 39.000 -0.098 0.000 0.968 18 F HN 0.035 nan 8.300 nan 0.000 0.478 19 L N 1.220 121.930 121.223 -0.855 0.000 2.012 19 L HA -0.061 4.281 4.340 0.002 0.000 0.210 19 L C 2.465 179.015 176.870 -0.534 0.000 1.073 19 L CA 2.280 56.551 54.840 -0.949 0.000 0.748 19 L CB -1.594 39.904 42.059 -0.934 0.000 0.891 19 L HN 0.271 nan 8.230 nan 0.000 0.431 20 A N -1.504 121.102 122.820 -0.356 0.000 1.877 20 A HA -0.203 4.118 4.320 0.002 0.000 0.216 20 A C 2.244 179.781 177.584 -0.079 0.000 1.186 20 A CA 2.349 54.273 52.037 -0.189 0.000 0.620 20 A CB -1.285 17.616 19.000 -0.165 0.000 0.822 20 A HN 0.541 nan 8.150 nan 0.000 0.443 21 T N 0.337 114.841 114.554 -0.083 0.000 2.720 21 T HA -0.156 4.196 4.350 0.002 0.000 0.268 21 T C 1.822 176.537 174.700 0.026 0.000 1.037 21 T CA 1.305 63.443 62.100 0.063 0.000 1.144 21 T CB -0.537 68.363 68.868 0.053 0.000 0.864 21 T HN 0.388 nan 8.240 nan 0.000 0.444 22 L N 0.625 121.752 121.223 -0.161 0.000 1.957 22 L HA -0.205 4.136 4.340 0.002 0.000 0.228 22 L C 2.371 179.222 176.870 -0.032 0.000 1.086 22 L CA 1.860 56.600 54.840 -0.167 0.000 0.796 22 L CB -0.437 41.382 42.059 -0.401 0.000 0.900 22 L HN 0.221 nan 8.230 nan 0.000 0.439 23 I N -1.025 119.522 120.570 -0.038 0.000 2.194 23 I HA -0.365 3.807 4.170 0.002 0.000 0.246 23 I C 2.343 178.622 176.117 0.271 0.000 1.093 23 I CA 1.742 63.111 61.300 0.116 0.000 1.355 23 I CB -0.470 37.584 38.000 0.090 0.000 1.046 23 I HN 0.397 nan 8.210 nan 0.000 0.413 24 F N 1.234 121.211 119.950 0.044 0.000 2.102 24 F HA -0.188 4.341 4.527 0.003 0.000 0.298 24 F C 2.288 178.098 175.800 0.017 0.000 1.105 24 F CA 1.610 59.626 58.000 0.026 0.000 1.239 24 F CB -0.695 38.294 39.000 -0.018 0.000 0.991 24 F HN -0.197 nan 8.300 nan 0.000 0.474 25 V N 0.147 119.909 119.914 -0.253 0.000 2.427 25 V HA -0.256 3.866 4.120 0.002 0.000 0.248 25 V C 2.288 178.222 176.094 -0.268 0.000 1.051 25 V CA 1.852 63.905 62.300 -0.412 0.000 1.048 25 V CB -1.049 30.668 31.823 -0.177 0.000 0.666 25 V HN 0.465 nan 8.190 nan 0.000 0.456 26 F N 0.246 120.049 119.950 -0.243 0.000 2.091 26 F HA -0.251 4.277 4.527 0.002 0.000 0.299 26 F C 2.031 177.613 175.800 -0.362 0.000 1.103 26 F CA 2.026 59.857 58.000 -0.282 0.000 1.228 26 F CB -0.278 38.526 39.000 -0.325 0.000 0.984 26 F HN 0.133 nan 8.300 nan 0.000 0.477 27 F N 0.349 120.284 119.950 -0.025 0.000 2.163 27 F HA 0.048 4.577 4.527 0.003 0.000 0.297 27 F C 2.645 178.177 175.800 -0.446 0.000 1.094 27 F CA 1.405 59.334 58.000 -0.120 0.000 1.290 27 F CB -1.321 37.636 39.000 -0.072 0.000 1.017 27 F HN 0.018 nan 8.300 nan 0.000 0.483 28 G N 0.384 108.778 108.800 -0.677 0.000 2.459 28 G HA2 -0.222 3.740 3.960 0.002 0.000 0.217 28 G HA3 -0.222 3.740 3.960 0.002 0.000 0.217 28 G C 1.719 176.188 174.900 -0.717 0.000 1.183 28 G CA 1.163 45.299 45.100 -1.606 0.000 0.776 28 G HN 0.293 nan 8.290 nan 0.000 0.552 29 L N 0.536 121.514 121.223 -0.409 0.000 2.044 29 L HA 0.080 4.422 4.340 0.002 0.000 0.205 29 L C 3.184 179.946 176.870 -0.180 0.000 1.075 29 L CA 1.022 55.744 54.840 -0.196 0.000 0.747 29 L CB -0.954 40.968 42.059 -0.228 0.000 0.903 29 L HN 0.325 nan 8.230 nan 0.000 0.435 30 G N -0.175 108.453 108.800 -0.286 0.000 2.470 30 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 30 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 30 G C 1.800 176.789 174.900 0.147 0.000 1.121 30 G CA 1.030 46.050 45.100 -0.135 0.000 0.766 30 G HN 0.485 nan 8.290 nan 0.000 0.553 31 S N 0.123 115.848 115.700 0.041 0.000 2.496 31 S HA 0.393 4.864 4.470 0.002 0.000 0.224 31 S C 2.229 176.941 174.600 0.186 0.000 0.996 31 S CA 1.086 59.364 58.200 0.130 0.000 0.927 31 S CB 0.035 63.263 63.200 0.047 0.000 0.774 31 S HN 0.456 nan 8.310 nan 0.000 0.524 32 A N 0.766 123.674 122.820 0.146 0.000 2.267 32 A HA 0.511 4.833 4.320 0.002 0.000 0.213 32 A C 0.805 178.398 177.584 0.016 0.000 1.192 32 A CA -0.365 51.744 52.037 0.120 0.000 0.851 32 A CB -0.291 18.809 19.000 0.167 0.000 0.881 32 A HN 0.530 nan 8.150 nan 0.000 0.494 33 L N 0.319 121.509 121.223 -0.055 0.000 2.473 33 L HA 0.104 4.446 4.340 0.002 0.000 0.268 33 L C 0.421 177.097 176.870 -0.323 0.000 1.215 33 L CA -0.303 54.352 54.840 -0.309 0.000 0.823 33 L CB 0.419 42.082 42.059 -0.660 0.000 1.099 33 L HN 0.141 nan 8.230 nan 0.000 0.483 34 K N 2.559 122.759 120.400 -0.333 0.000 2.449 34 K HA 0.039 4.360 4.320 0.002 0.000 0.237 34 K C -1.080 175.400 176.600 -0.200 0.000 1.265 34 K CA -0.013 56.160 56.287 -0.189 0.000 1.193 34 K CB -0.475 31.938 32.500 -0.145 0.000 1.515 34 K HN 0.334 nan 8.250 nan 0.000 0.259 35 W N 3.060 124.340 121.300 -0.033 0.000 2.322 35 W HA 0.027 4.689 4.660 0.002 0.000 0.328 35 W C -0.977 175.529 176.519 -0.022 0.000 1.395 35 W CA -1.734 55.594 57.345 -0.029 0.000 1.267 35 W CB 0.067 29.510 29.460 -0.028 0.000 1.259 35 W HN 0.314 nan 8.180 nan 0.000 0.560 36 P HA -0.147 nan 4.420 nan 0.000 0.221 36 P C 1.235 178.593 177.300 0.096 0.000 1.155 36 P CA 1.728 64.883 63.100 0.092 0.000 0.812 36 P CB 0.153 31.889 31.700 0.061 0.000 0.801 37 S N 0.321 116.097 115.700 0.127 0.000 2.419 37 S HA 0.097 4.569 4.470 0.002 0.000 0.235 37 S C 1.304 175.944 174.600 0.067 0.000 1.019 37 S CA 0.996 59.245 58.200 0.081 0.000 0.982 37 S CB -0.636 62.607 63.200 0.071 0.000 0.789 37 S HN 0.335 nan 8.310 nan 0.000 0.490 38 A N 1.077 123.957 122.820 0.100 0.000 2.599 38 A HA 0.502 4.823 4.320 0.002 0.000 0.300 38 A C -0.852 176.800 177.584 0.112 0.000 1.151 38 A CA -0.817 51.265 52.037 0.075 0.000 0.883 38 A CB 0.181 19.202 19.000 0.036 0.000 1.480 38 A HN 0.124 nan 8.150 nan 0.000 0.401 39 L N 2.668 123.946 121.223 0.091 0.000 2.584 39 L HA 0.221 4.563 4.340 0.002 0.000 0.272 39 L C -2.008 174.916 176.870 0.091 0.000 1.195 39 L CA -1.048 53.848 54.840 0.094 0.000 0.920 39 L CB -0.521 41.566 42.059 0.047 0.000 1.173 39 L HN 0.390 nan 8.230 nan 0.000 0.489 40 P HA 0.012 nan 4.420 nan 0.000 0.260 40 P C -0.023 177.311 177.300 0.057 0.000 1.172 40 P CA 0.178 63.343 63.100 0.108 0.000 0.760 40 P CB 0.206 32.003 31.700 0.162 0.000 0.773 41 T N 0.697 115.276 114.554 0.042 0.000 2.788 41 T HA 0.215 4.567 4.350 0.002 0.000 0.280 41 T C 1.479 176.187 174.700 0.014 0.000 0.984 41 T CA -0.665 61.450 62.100 0.025 0.000 0.972 41 T CB 0.446 69.331 68.868 0.028 0.000 1.039 41 T HN 0.058 nan 8.240 nan 0.000 0.530 42 I N 0.352 120.921 120.570 -0.001 0.000 2.202 42 I HA -0.049 4.123 4.170 0.002 0.000 0.242 42 I C 2.350 178.480 176.117 0.022 0.000 1.091 42 I CA 1.212 62.499 61.300 -0.023 0.000 1.368 42 I CB -1.390 36.589 38.000 -0.036 0.000 1.058 42 I HN 0.604 nan 8.210 nan 0.000 0.410 43 L N 0.848 122.095 121.223 0.039 0.000 2.109 43 L HA -0.186 4.155 4.340 0.002 0.000 0.207 43 L C 2.664 179.556 176.870 0.036 0.000 1.086 43 L CA 1.623 56.490 54.840 0.044 0.000 0.760 43 L CB -0.765 41.320 42.059 0.043 0.000 0.910 43 L HN 0.283 nan 8.230 nan 0.000 0.437 44 Q N -0.152 119.668 119.800 0.034 0.000 2.061 44 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 44 Q C 2.226 178.256 176.000 0.049 0.000 0.984 44 Q CA 2.690 58.514 55.803 0.034 0.000 0.846 44 Q CB -0.351 28.406 28.738 0.033 0.000 0.902 44 Q HN 0.653 nan 8.270 nan 0.000 0.421 45 I N 0.811 121.417 120.570 0.061 0.000 2.226 45 I HA -0.237 3.935 4.170 0.002 0.000 0.245 45 I C 2.494 178.665 176.117 0.090 0.000 1.100 45 I CA 0.915 62.278 61.300 0.105 0.000 1.374 45 I CB -0.431 37.623 38.000 0.091 0.000 1.057 45 I HN 0.340 nan 8.210 nan 0.000 0.413 46 A N 0.586 123.422 122.820 0.027 0.000 1.972 46 A HA -0.132 4.190 4.320 0.002 0.000 0.219 46 A C 2.247 179.825 177.584 -0.010 0.000 1.169 46 A CA 1.370 53.391 52.037 -0.027 0.000 0.635 46 A CB -0.631 18.405 19.000 0.061 0.000 0.810 46 A HN 0.404 nan 8.150 nan 0.000 0.446 47 L N -1.276 119.961 121.223 0.022 0.000 2.270 47 L HA -0.010 4.331 4.340 0.002 0.000 0.210 47 L C 2.929 179.807 176.870 0.014 0.000 1.104 47 L CA 0.670 55.520 54.840 0.016 0.000 0.804 47 L CB -0.270 41.795 42.059 0.010 0.000 0.937 47 L HN 0.404 nan 8.230 nan 0.000 0.450 48 A N -0.350 122.489 122.820 0.032 0.000 1.930 48 A HA -0.173 4.149 4.320 0.002 0.000 0.217 48 A C 1.999 179.572 177.584 -0.017 0.000 1.175 48 A CA 1.332 53.372 52.037 0.004 0.000 0.627 48 A CB -0.607 18.403 19.000 0.016 0.000 0.815 48 A HN 0.297 nan 8.150 nan 0.000 0.443 49 F N 0.208 120.091 119.950 -0.112 0.000 2.206 49 F HA 0.054 4.582 4.527 0.002 0.000 0.298 49 F C 2.603 178.420 175.800 0.028 0.000 1.090 49 F CA 1.148 59.124 58.000 -0.039 0.000 1.323 49 F CB -0.592 38.137 39.000 -0.451 0.000 1.028 49 F HN 0.286 nan 8.300 nan 0.000 0.492 50 G N 0.045 108.911 108.800 0.110 0.000 2.421 50 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 50 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 50 G C 1.707 176.605 174.900 -0.003 0.000 1.171 50 G CA 0.764 45.892 45.100 0.047 0.000 0.775 50 G HN 0.287 nan 8.290 nan 0.000 0.543 51 L N 0.596 121.808 121.223 -0.019 0.000 2.156 51 L HA 0.024 4.366 4.340 0.002 0.000 0.208 51 L C 3.387 180.197 176.870 -0.099 0.000 1.095 51 L CA 0.787 55.589 54.840 -0.064 0.000 0.770 51 L CB -0.418 41.595 42.059 -0.077 0.000 0.914 51 L HN 0.311 nan 8.230 nan 0.000 0.439 52 A N 0.453 123.229 122.820 -0.073 0.000 1.902 52 A HA -0.181 4.140 4.320 0.002 0.000 0.217 52 A C 2.158 179.701 177.584 -0.068 0.000 1.181 52 A CA 1.392 53.384 52.037 -0.075 0.000 0.623 52 A CB -0.433 18.636 19.000 0.115 0.000 0.818 52 A HN 0.250 nan 8.150 nan 0.000 0.443 53 I N -0.059 120.454 120.570 -0.095 0.000 2.315 53 I HA -0.142 4.029 4.170 0.002 0.000 0.248 53 I C 2.658 178.691 176.117 -0.140 0.000 1.117 53 I CA 1.318 62.491 61.300 -0.212 0.000 1.404 53 I CB -1.932 35.887 38.000 -0.302 0.000 1.071 53 I HN 0.353 nan 8.210 nan 0.000 0.419 54 G N 0.667 109.405 108.800 -0.104 0.000 2.459 54 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 54 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 54 G C 1.659 176.505 174.900 -0.090 0.000 1.183 54 G CA 1.569 46.617 45.100 -0.086 0.000 0.776 54 G HN 0.339 nan 8.290 nan 0.000 0.552 55 T N 1.424 115.914 114.554 -0.106 0.000 2.701 55 T HA -0.007 4.344 4.350 0.002 0.000 0.263 55 T C 2.441 177.079 174.700 -0.104 0.000 1.040 55 T CA 0.964 62.997 62.100 -0.113 0.000 1.147 55 T CB -0.256 68.517 68.868 -0.157 0.000 0.865 55 T HN 0.133 nan 8.240 nan 0.000 0.426 56 L N 0.741 121.898 121.223 -0.110 0.000 2.131 56 L HA -0.046 4.296 4.340 0.002 0.000 0.210 56 L C 3.020 179.834 176.870 -0.094 0.000 1.092 56 L CA 1.110 55.890 54.840 -0.100 0.000 0.759 56 L CB -0.661 41.340 42.059 -0.096 0.000 0.903 56 L HN 0.267 nan 8.230 nan 0.000 0.435 57 A N -0.424 122.340 122.820 -0.094 0.000 1.968 57 A HA -0.229 4.092 4.320 0.002 0.000 0.217 57 A C 2.203 179.754 177.584 -0.055 0.000 1.169 57 A CA 1.436 53.430 52.037 -0.072 0.000 0.638 57 A CB -0.356 18.601 19.000 -0.072 0.000 0.812 57 A HN 0.389 nan 8.150 nan 0.000 0.446 58 Q N -0.025 119.740 119.800 -0.059 0.000 2.084 58 Q HA -0.020 4.321 4.340 0.002 0.000 0.202 58 Q C 1.947 177.922 176.000 -0.042 0.000 0.978 58 Q CA 2.214 57.989 55.803 -0.046 0.000 0.844 58 Q CB -0.438 28.270 28.738 -0.050 0.000 0.898 58 Q HN 0.532 nan 8.270 nan 0.000 0.426 59 A N -0.716 122.073 122.820 -0.052 0.000 1.903 59 A HA 0.058 4.380 4.320 0.002 0.000 0.213 59 A C 1.634 179.192 177.584 -0.044 0.000 1.185 59 A CA 0.893 52.902 52.037 -0.047 0.000 0.628 59 A CB 0.019 18.984 19.000 -0.058 0.000 0.830 59 A HN 0.414 nan 8.150 nan 0.000 0.446 60 L N -1.171 120.017 121.223 -0.059 0.000 2.672 60 L HA 0.180 4.521 4.340 0.002 0.000 0.236 60 L C 2.429 179.262 176.870 -0.061 0.000 1.092 60 L CA 1.262 56.062 54.840 -0.066 0.000 0.887 60 L CB -1.411 40.587 42.059 -0.102 0.000 1.168 60 L HN 0.412 nan 8.230 nan 0.000 0.502 61 G N 2.056 110.826 108.800 -0.049 0.000 2.547 61 G HA2 -0.248 3.714 3.960 0.002 0.000 0.221 61 G HA3 -0.248 3.714 3.960 0.002 0.000 0.221 61 G C -0.706 174.187 174.900 -0.011 0.000 1.140 61 G CA 0.824 45.907 45.100 -0.027 0.000 0.760 61 G HN 0.316 nan 8.290 nan 0.000 0.583 62 P HA 0.055 nan 4.420 nan 0.000 0.226 62 P C 1.786 179.091 177.300 0.008 0.000 1.153 62 P CA 0.400 63.504 63.100 0.007 0.000 0.777 62 P CB 0.136 31.840 31.700 0.007 0.000 0.794 63 V N -0.432 119.477 119.914 -0.008 0.000 2.535 63 V HA -0.102 4.020 4.120 0.002 0.000 0.246 63 V C 2.149 178.228 176.094 -0.024 0.000 1.045 63 V CA 2.299 64.596 62.300 -0.005 0.000 1.058 63 V CB -0.965 30.855 31.823 -0.004 0.000 0.689 63 V HN 0.288 nan 8.190 nan 0.000 0.461 64 S N -1.687 113.970 115.700 -0.072 0.000 2.619 64 S HA 0.442 4.913 4.470 0.002 0.000 0.238 64 S C 1.533 176.084 174.600 -0.082 0.000 1.068 64 S CA 0.884 59.000 58.200 -0.141 0.000 0.926 64 S CB 1.347 64.316 63.200 -0.385 0.000 0.864 64 S HN 1.087 nan 8.310 nan 0.000 0.493 65 G N 1.124 109.907 108.800 -0.027 0.000 2.184 65 G HA2 0.146 4.107 3.960 0.002 0.000 0.206 65 G HA3 0.146 4.107 3.960 0.002 0.000 0.206 65 G C 0.922 175.891 174.900 0.115 0.000 0.995 65 G CA 0.017 45.171 45.100 0.089 0.000 0.651 65 G HN 1.768 nan 8.290 nan 0.000 0.511 66 G N 0.219 108.998 108.800 -0.034 0.000 2.290 66 G HA2 -0.147 3.815 3.960 0.002 0.000 0.270 66 G HA3 -0.147 3.815 3.960 0.002 0.000 0.270 66 G C 0.682 175.648 174.900 0.110 0.000 0.891 66 G CA 1.238 46.313 45.100 -0.042 0.000 1.321 66 G HN 0.854 nan 8.290 nan 0.000 0.425 67 H N 1.018 120.061 119.070 -0.046 0.000 2.307 67 H HA 0.039 4.596 4.556 0.002 0.000 0.303 67 H C 2.533 177.824 175.328 -0.061 0.000 1.073 67 H CA 0.847 56.896 56.048 0.002 0.000 1.338 67 H CB -0.197 29.629 29.762 0.106 0.000 1.389 67 H HN 0.944 nan 8.280 nan 0.000 0.503 68 I N 0.212 120.812 120.570 0.050 0.000 6.151 68 I HA -0.322 3.849 4.170 0.002 0.000 0.126 68 I C -0.286 175.835 176.117 0.006 0.000 1.812 68 I CA 0.562 61.848 61.300 -0.024 0.000 2.108 68 I CB -1.640 36.274 38.000 -0.143 0.000 3.427 68 I HN 0.292 nan 8.210 nan 0.000 0.191 69 N N -0.162 118.580 118.700 0.069 0.000 2.976 69 N HA 0.231 4.972 4.740 0.002 0.000 0.249 69 N C -2.031 173.527 175.510 0.080 0.000 1.258 69 N CA -1.178 51.901 53.050 0.048 0.000 0.864 69 N CB 1.658 40.141 38.487 -0.006 0.000 1.551 69 N HN -0.318 nan 8.380 nan 0.000 0.607 70 P HA -0.106 nan 4.420 nan 0.000 0.216 70 P C 1.081 178.436 177.300 0.091 0.000 1.150 70 P CA 1.663 64.818 63.100 0.092 0.000 0.843 70 P CB 0.378 32.109 31.700 0.051 0.000 0.787 71 A N -0.556 122.296 122.820 0.053 0.000 1.940 71 A HA -0.208 4.113 4.320 0.002 0.000 0.219 71 A C 2.096 179.726 177.584 0.076 0.000 1.176 71 A CA 1.596 53.674 52.037 0.068 0.000 0.631 71 A CB -1.465 17.555 19.000 0.033 0.000 0.814 71 A HN 0.059 nan 8.150 nan 0.000 0.446 72 I N -0.313 120.285 120.570 0.046 0.000 2.193 72 I HA -0.152 4.020 4.170 0.002 0.000 0.240 72 I C 2.552 178.683 176.117 0.023 0.000 1.084 72 I CA 1.949 63.271 61.300 0.038 0.000 1.365 72 I CB -2.058 35.912 38.000 -0.050 0.000 1.064 72 I HN 0.238 nan 8.210 nan 0.000 0.410 73 T N 2.202 116.772 114.554 0.027 0.000 2.665 73 T HA -0.176 4.175 4.350 0.002 0.000 0.268 73 T C 2.130 176.882 174.700 0.088 0.000 1.035 73 T CA 1.408 63.572 62.100 0.107 0.000 1.151 73 T CB -0.442 68.631 68.868 0.342 0.000 0.862 73 T HN 0.242 nan 8.240 nan 0.000 0.438 74 L N 0.497 121.784 121.223 0.106 0.000 2.141 74 L HA -0.040 4.302 4.340 0.002 0.000 0.209 74 L C 3.035 179.951 176.870 0.076 0.000 1.094 74 L CA 1.012 55.912 54.840 0.100 0.000 0.763 74 L CB -0.700 41.433 42.059 0.123 0.000 0.908 74 L HN 0.254 nan 8.230 nan 0.000 0.437 75 A N 0.342 123.219 122.820 0.096 0.000 1.898 75 A HA -0.149 4.173 4.320 0.002 0.000 0.216 75 A C 2.260 179.817 177.584 -0.045 0.000 1.181 75 A CA 1.267 53.372 52.037 0.114 0.000 0.620 75 A CB -0.637 18.539 19.000 0.293 0.000 0.819 75 A HN 0.329 nan 8.150 nan 0.000 0.442 76 L N -0.979 120.183 121.223 -0.101 0.000 2.046 76 L HA -0.192 4.149 4.340 0.002 0.000 0.208 76 L C 2.563 179.274 176.870 -0.265 0.000 1.077 76 L CA 1.199 55.852 54.840 -0.311 0.000 0.747 76 L CB -0.524 41.401 42.059 -0.223 0.000 0.896 76 L HN 0.495 nan 8.230 nan 0.000 0.432 77 L N -0.408 120.752 121.223 -0.105 0.000 1.970 77 L HA -0.197 4.145 4.340 0.002 0.000 0.212 77 L C 2.402 179.238 176.870 -0.057 0.000 1.071 77 L CA 1.810 56.616 54.840 -0.056 0.000 0.751 77 L CB -0.555 41.514 42.059 0.016 0.000 0.889 77 L HN -0.078 nan 8.230 nan 0.000 0.432 78 V N 0.214 120.117 119.914 -0.018 0.000 2.469 78 V HA -0.206 3.916 4.120 0.002 0.000 0.251 78 V C 2.348 178.470 176.094 0.047 0.000 1.064 78 V CA 1.742 64.073 62.300 0.051 0.000 1.066 78 V CB -1.413 30.468 31.823 0.096 0.000 0.667 78 V HN 0.675 nan 8.190 nan 0.000 0.461 79 G N -0.548 108.131 108.800 -0.202 0.000 3.026 79 G HA2 -0.097 3.865 3.960 0.002 0.000 0.208 79 G HA3 -0.097 3.865 3.960 0.002 0.000 0.208 79 G C 0.689 175.286 174.900 -0.506 0.000 1.169 79 G CA 0.443 45.223 45.100 -0.533 0.000 0.788 79 G HN 0.560 nan 8.290 nan 0.000 0.533 80 N N -0.543 118.020 118.700 -0.229 0.000 2.740 80 N HA -0.135 4.607 4.740 0.002 0.000 0.248 80 N C 1.230 176.553 175.510 -0.311 0.000 1.062 80 N CA 0.656 53.602 53.050 -0.174 0.000 0.704 80 N CB -0.874 37.594 38.487 -0.033 0.000 0.968 80 N HN 0.407 nan 8.380 nan 0.000 0.547 81 Q N -0.648 118.916 119.800 -0.393 0.000 2.317 81 Q HA 0.334 4.675 4.340 0.002 0.000 0.220 81 Q C 1.052 176.946 176.000 -0.177 0.000 0.873 81 Q CA 0.523 56.102 55.803 -0.372 0.000 0.936 81 Q CB 0.906 29.295 28.738 -0.582 0.000 1.105 81 Q HN 0.782 nan 8.270 nan 0.000 0.520 82 I N -3.263 117.229 120.570 -0.129 0.000 3.195 82 I HA 0.548 4.719 4.170 0.002 0.000 0.313 82 I C -0.271 175.833 176.117 -0.021 0.000 1.237 82 I CA -1.108 60.166 61.300 -0.043 0.000 0.963 82 I CB 1.984 39.975 38.000 -0.014 0.000 1.278 82 I HN -0.143 nan 8.210 nan 0.000 0.460 83 S N 2.018 117.732 115.700 0.023 0.000 2.669 83 S HA 0.319 4.790 4.470 0.002 0.000 0.270 83 S C 0.706 175.350 174.600 0.073 0.000 1.225 83 S CA -0.561 57.670 58.200 0.050 0.000 0.991 83 S CB 1.660 64.910 63.200 0.082 0.000 0.987 83 S HN 0.783 nan 8.310 nan 0.000 0.552 84 L N 1.096 122.369 121.223 0.083 0.000 2.056 84 L HA 0.121 4.462 4.340 0.002 0.000 0.207 84 L C 2.081 179.063 176.870 0.186 0.000 1.078 84 L CA 1.604 56.506 54.840 0.104 0.000 0.749 84 L CB -1.109 40.989 42.059 0.065 0.000 0.901 84 L HN 0.852 nan 8.230 nan 0.000 0.433 85 L N -1.002 120.352 121.223 0.218 0.000 2.109 85 L HA -0.126 4.216 4.340 0.002 0.000 0.207 85 L C 2.704 179.947 176.870 0.621 0.000 1.086 85 L CA 1.114 56.197 54.840 0.406 0.000 0.760 85 L CB -0.550 41.679 42.059 0.282 0.000 0.910 85 L HN 0.321 nan 8.230 nan 0.000 0.437 86 R N 0.795 121.538 120.500 0.406 0.000 2.082 86 R HA -0.194 4.148 4.340 0.002 0.000 0.234 86 R C 2.395 178.637 176.300 -0.097 0.000 1.136 86 R CA 1.835 58.038 56.100 0.172 0.000 0.935 86 R CB -0.308 29.974 30.300 -0.029 0.000 0.842 86 R HN 0.285 nan 8.270 nan 0.000 0.430 87 A N 0.432 123.267 122.820 0.025 0.000 1.883 87 A HA -0.200 4.122 4.320 0.002 0.000 0.217 87 A C 2.049 179.746 177.584 0.188 0.000 1.186 87 A CA 1.502 53.589 52.037 0.082 0.000 0.624 87 A CB -0.957 18.108 19.000 0.108 0.000 0.822 87 A HN 0.557 nan 8.150 nan 0.000 0.444 88 F N -0.252 119.766 119.950 0.113 0.000 2.011 88 F HA -0.242 4.286 4.527 0.002 0.000 0.296 88 F C 1.995 177.845 175.800 0.084 0.000 1.144 88 F CA 2.240 60.271 58.000 0.051 0.000 1.185 88 F CB -0.727 38.241 39.000 -0.053 0.000 0.961 88 F HN 0.211 nan 8.300 nan 0.000 0.485 89 F N -0.779 119.310 119.950 0.232 0.000 2.161 89 F HA -0.252 4.277 4.527 0.002 0.000 0.300 89 F C 2.281 178.178 175.800 0.161 0.000 1.089 89 F CA 1.541 59.645 58.000 0.174 0.000 1.282 89 F CB -1.019 38.248 39.000 0.446 0.000 1.010 89 F HN 0.061 nan 8.300 nan 0.000 0.485 90 Y N -0.416 119.969 120.300 0.143 0.000 2.133 90 Y HA -0.160 4.391 4.550 0.002 0.000 0.287 90 Y C 2.616 178.541 175.900 0.042 0.000 1.134 90 Y CA 0.672 58.805 58.100 0.055 0.000 1.133 90 Y CB -1.346 37.134 38.460 0.033 0.000 0.987 90 Y HN -0.206 nan 8.280 nan 0.000 0.502 91 V N 0.176 120.218 119.914 0.213 0.000 2.392 91 V HA -0.358 3.763 4.120 0.002 0.000 0.249 91 V C 2.571 178.684 176.094 0.032 0.000 1.059 91 V CA 1.592 63.959 62.300 0.112 0.000 1.051 91 V CB -1.520 30.355 31.823 0.087 0.000 0.658 91 V HN 0.432 nan 8.190 nan 0.000 0.455 92 A N 0.255 123.020 122.820 -0.093 0.000 1.869 92 A HA -0.263 4.059 4.320 0.002 0.000 0.218 92 A C 2.471 180.082 177.584 0.045 0.000 1.203 92 A CA 2.808 54.761 52.037 -0.140 0.000 0.638 92 A CB -1.112 17.685 19.000 -0.339 0.000 0.831 92 A HN 0.618 nan 8.150 nan 0.000 0.450 93 A N -1.082 121.803 122.820 0.108 0.000 1.877 93 A HA -0.225 4.097 4.320 0.002 0.000 0.216 93 A C 2.131 179.837 177.584 0.203 0.000 1.186 93 A CA 1.889 54.029 52.037 0.172 0.000 0.620 93 A CB -0.735 18.361 19.000 0.160 0.000 0.822 93 A HN 0.675 nan 8.150 nan 0.000 0.443 94 Q N -0.240 119.644 119.800 0.140 0.000 2.045 94 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 94 Q C 2.131 178.241 176.000 0.183 0.000 0.991 94 Q CA 1.794 57.676 55.803 0.132 0.000 0.851 94 Q CB -0.453 28.349 28.738 0.107 0.000 0.911 94 Q HN 0.674 nan 8.270 nan 0.000 0.418 95 L N -0.070 121.267 121.223 0.190 0.000 1.989 95 L HA -0.220 4.122 4.340 0.002 0.000 0.211 95 L C 2.346 179.428 176.870 0.353 0.000 1.071 95 L CA 1.058 56.069 54.840 0.286 0.000 0.749 95 L CB -0.585 41.605 42.059 0.219 0.000 0.890 95 L HN 0.149 nan 8.230 nan 0.000 0.431 96 V N -0.094 119.995 119.914 0.293 0.000 2.515 96 V HA -0.148 3.973 4.120 0.002 0.000 0.250 96 V C 2.549 178.859 176.094 0.360 0.000 1.058 96 V CA 1.706 64.183 62.300 0.296 0.000 1.064 96 V CB -1.176 30.776 31.823 0.215 0.000 0.675 96 V HN 0.576 nan 8.190 nan 0.000 0.461 97 G N -0.155 108.885 108.800 0.401 0.000 2.402 97 G HA2 -0.142 3.820 3.960 0.002 0.000 0.216 97 G HA3 -0.142 3.820 3.960 0.002 0.000 0.216 97 G C 1.761 176.749 174.900 0.145 0.000 1.162 97 G CA 0.948 46.244 45.100 0.326 0.000 0.777 97 G HN 0.581 nan 8.290 nan 0.000 0.539 98 A N 0.865 123.786 122.820 0.169 0.000 1.877 98 A HA 0.045 4.366 4.320 0.002 0.000 0.216 98 A C 2.379 180.030 177.584 0.113 0.000 1.186 98 A CA 1.251 53.364 52.037 0.127 0.000 0.620 98 A CB -0.392 18.706 19.000 0.164 0.000 0.822 98 A HN 0.358 nan 8.150 nan 0.000 0.443 99 I N -0.055 120.612 120.570 0.162 0.000 2.091 99 I HA -0.375 3.797 4.170 0.002 0.000 0.239 99 I C 3.024 179.209 176.117 0.114 0.000 1.061 99 I CA 1.349 62.716 61.300 0.112 0.000 1.317 99 I CB -0.465 37.619 38.000 0.141 0.000 1.031 99 I HN 0.374 nan 8.210 nan 0.000 0.401 100 A N 0.820 123.742 122.820 0.170 0.000 1.903 100 A HA -0.245 4.076 4.320 0.002 0.000 0.219 100 A C 2.411 180.067 177.584 0.121 0.000 1.191 100 A CA 2.411 54.554 52.037 0.178 0.000 0.638 100 A CB -1.612 17.563 19.000 0.291 0.000 0.823 100 A HN 0.533 nan 8.150 nan 0.000 0.451 101 G N -1.158 107.691 108.800 0.081 0.000 2.403 101 G HA2 0.096 4.057 3.960 0.002 0.000 0.216 101 G HA3 0.096 4.057 3.960 0.002 0.000 0.216 101 G C 1.734 176.673 174.900 0.065 0.000 1.154 101 G CA 1.290 46.437 45.100 0.078 0.000 0.784 101 G HN 0.851 nan 8.290 nan 0.000 0.538 102 A N 0.960 123.792 122.820 0.018 0.000 1.902 102 A HA 0.148 4.470 4.320 0.002 0.000 0.217 102 A C 2.673 180.291 177.584 0.055 0.000 1.181 102 A CA 2.092 54.118 52.037 -0.019 0.000 0.623 102 A CB -1.022 17.948 19.000 -0.050 0.000 0.818 102 A HN 0.489 nan 8.150 nan 0.000 0.443 103 G N 0.158 109.021 108.800 0.106 0.000 2.421 103 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 103 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 103 G C 1.480 176.469 174.900 0.149 0.000 1.171 103 G CA 1.187 46.395 45.100 0.179 0.000 0.775 103 G HN 0.473 nan 8.290 nan 0.000 0.543 104 I N 0.230 120.888 120.570 0.146 0.000 2.226 104 I HA -0.124 4.048 4.170 0.002 0.000 0.245 104 I C 2.516 178.753 176.117 0.199 0.000 1.100 104 I CA 0.625 62.029 61.300 0.174 0.000 1.374 104 I CB -0.257 37.870 38.000 0.213 0.000 1.057 104 I HN 0.176 nan 8.210 nan 0.000 0.413 105 L N 0.104 121.394 121.223 0.112 0.000 2.056 105 L HA -0.250 4.091 4.340 0.002 0.000 0.207 105 L C 2.514 179.348 176.870 -0.060 0.000 1.078 105 L CA 1.850 56.573 54.840 -0.195 0.000 0.749 105 L CB -1.021 40.720 42.059 -0.531 0.000 0.901 105 L HN 0.342 nan 8.230 nan 0.000 0.433 106 Y N 0.513 120.748 120.300 -0.109 0.000 2.165 106 Y HA -0.061 4.491 4.550 0.002 0.000 0.286 106 Y C 2.107 177.975 175.900 -0.053 0.000 1.155 106 Y CA 1.518 59.562 58.100 -0.093 0.000 1.164 106 Y CB -1.057 37.359 38.460 -0.074 0.000 0.978 106 Y HN 0.170 nan 8.280 nan 0.000 0.513 107 G N -0.936 107.709 108.800 -0.259 0.000 2.848 107 G HA2 0.049 4.011 3.960 0.002 0.000 0.208 107 G HA3 0.049 4.011 3.960 0.002 0.000 0.208 107 G C 1.015 175.828 174.900 -0.144 0.000 1.152 107 G CA 0.887 45.789 45.100 -0.331 0.000 0.789 107 G HN 0.394 nan 8.290 nan 0.000 0.531 108 V N -0.446 119.431 119.914 -0.062 0.000 3.562 108 V HA 0.415 4.536 4.120 0.002 0.000 0.270 108 V C 1.414 177.517 176.094 0.016 0.000 1.418 108 V CA 0.364 62.671 62.300 0.011 0.000 1.033 108 V CB 0.473 32.369 31.823 0.120 0.000 0.820 108 V HN 0.388 nan 8.190 nan 0.000 0.441 109 A N 2.804 125.606 122.820 -0.030 0.000 2.401 109 A HA 0.582 4.903 4.320 0.002 0.000 0.259 109 A C -2.234 175.321 177.584 -0.049 0.000 1.103 109 A CA -1.021 50.992 52.037 -0.040 0.000 0.789 109 A CB -0.263 18.635 19.000 -0.170 0.000 1.035 109 A HN 0.232 nan 8.150 nan 0.000 0.491 110 P HA 0.121 nan 4.420 nan 0.000 0.271 110 P C 0.595 177.850 177.300 -0.075 0.000 1.216 110 P CA -0.371 62.722 63.100 -0.012 0.000 0.771 110 P CB 0.584 32.321 31.700 0.061 0.000 0.864 111 L N 2.599 123.793 121.223 -0.048 0.000 2.030 111 L HA -0.317 4.024 4.340 0.002 0.000 0.222 111 L C 2.247 179.072 176.870 -0.074 0.000 1.082 111 L CA 2.659 57.471 54.840 -0.048 0.000 0.785 111 L CB -1.948 40.096 42.059 -0.026 0.000 0.895 111 L HN 0.511 nan 8.230 nan 0.000 0.439 112 N N -0.336 118.324 118.700 -0.066 0.000 2.585 112 N HA -0.099 4.643 4.740 0.002 0.000 0.188 112 N C 1.376 176.796 175.510 -0.150 0.000 1.102 112 N CA 1.461 54.466 53.050 -0.075 0.000 0.920 112 N CB -0.240 38.228 38.487 -0.030 0.000 0.963 112 N HN 0.432 nan 8.380 nan 0.000 0.447 113 A N 0.211 122.882 122.820 -0.249 0.000 2.108 113 A HA 0.173 4.495 4.320 0.002 0.000 0.206 113 A C 2.212 179.529 177.584 -0.445 0.000 1.212 113 A CA 0.174 51.905 52.037 -0.510 0.000 0.843 113 A CB -0.235 18.182 19.000 -0.972 0.000 0.902 113 A HN 0.233 nan 8.150 nan 0.000 0.477 114 R N 0.079 120.410 120.500 -0.281 0.000 2.080 114 R HA -0.042 4.299 4.340 0.002 0.000 0.236 114 R C 1.860 178.049 176.300 -0.185 0.000 1.137 114 R CA 1.719 57.698 56.100 -0.202 0.000 0.943 114 R CB -0.870 29.385 30.300 -0.075 0.000 0.846 114 R HN 0.514 nan 8.270 nan 0.000 0.431 115 G N 1.089 109.798 108.800 -0.152 0.000 2.686 115 G HA2 -0.548 3.413 3.960 0.002 0.000 0.359 115 G HA3 -0.548 3.413 3.960 0.002 0.000 0.359 115 G C 0.539 175.366 174.900 -0.122 0.000 1.222 115 G CA 1.338 46.362 45.100 -0.126 0.000 0.956 115 G HN 0.614 nan 8.290 nan 0.000 0.565 116 N N 0.427 119.051 118.700 -0.126 0.000 2.067 116 N HA -0.152 4.589 4.740 0.002 0.000 0.181 116 N C 1.372 176.801 175.510 -0.135 0.000 0.943 116 N CA 2.063 55.041 53.050 -0.120 0.000 0.885 116 N CB -0.744 37.670 38.487 -0.123 0.000 1.036 116 N HN 0.856 nan 8.380 nan 0.000 0.799 117 L N 0.175 121.306 121.223 -0.154 0.000 2.589 117 L HA 0.571 4.912 4.340 0.002 0.000 0.244 117 L C 0.147 176.929 176.870 -0.145 0.000 1.159 117 L CA -0.063 54.680 54.840 -0.161 0.000 1.074 117 L CB -0.505 41.450 42.059 -0.174 0.000 1.391 117 L HN 0.561 nan 8.230 nan 0.000 0.423 118 A N 1.772 124.514 122.820 -0.129 0.000 2.826 118 A HA -0.188 4.133 4.320 0.002 0.000 0.274 118 A C 0.576 178.100 177.584 -0.101 0.000 1.443 118 A CA 0.959 52.939 52.037 -0.095 0.000 0.833 118 A CB -2.842 16.122 19.000 -0.060 0.000 1.023 118 A HN 1.127 nan 8.150 nan 0.000 0.600 119 V N -2.230 117.611 119.914 -0.122 0.000 2.999 119 V HA 0.362 4.483 4.120 0.002 0.000 0.307 119 V C 0.594 176.585 176.094 -0.170 0.000 1.084 119 V CA -0.064 62.154 62.300 -0.137 0.000 1.155 119 V CB 0.320 32.071 31.823 -0.120 0.000 0.975 119 V HN 0.507 nan 8.190 nan 0.000 0.490 120 N N 1.664 120.205 118.700 -0.265 0.000 2.508 120 N HA 0.621 5.363 4.740 0.002 0.000 0.264 120 N C -0.304 175.048 175.510 -0.264 0.000 1.216 120 N CA 0.619 53.392 53.050 -0.463 0.000 0.943 120 N CB 1.043 38.897 38.487 -1.055 0.000 1.113 120 N HN 1.262 nan 8.380 nan 0.000 0.447 121 A N 1.722 124.443 122.820 -0.166 0.000 2.532 121 A HA 0.319 4.641 4.320 0.002 0.000 0.296 121 A C -0.922 176.717 177.584 0.092 0.000 1.058 121 A CA -0.665 51.404 52.037 0.052 0.000 0.729 121 A CB 0.665 19.669 19.000 0.007 0.000 1.285 121 A HN 0.563 nan 8.150 nan 0.000 0.396 122 L N 1.851 123.181 121.223 0.177 0.000 2.456 122 L HA 0.096 4.437 4.340 0.002 0.000 0.272 122 L C 1.671 178.589 176.870 0.079 0.000 1.189 122 L CA -0.004 54.922 54.840 0.145 0.000 0.846 122 L CB 0.603 42.735 42.059 0.123 0.000 1.111 122 L HN 1.032 nan 8.230 nan 0.000 0.475 123 N N 1.742 120.486 118.700 0.074 0.000 2.696 123 N HA -0.221 4.520 4.740 0.002 0.000 0.196 123 N C 1.272 176.794 175.510 0.020 0.000 1.220 123 N CA 0.757 53.823 53.050 0.027 0.000 0.940 123 N CB 0.030 38.512 38.487 -0.007 0.000 0.999 123 N HN 0.730 nan 8.380 nan 0.000 0.447 124 N N 0.150 118.871 118.700 0.035 0.000 1.861 124 N HA -0.337 4.405 4.740 0.002 0.000 0.216 124 N C -0.475 175.051 175.510 0.027 0.000 0.784 124 N CA 2.548 55.614 53.050 0.028 0.000 4.053 124 N CB -1.631 36.865 38.487 0.015 0.000 0.716 124 N HN 0.505 nan 8.380 nan 0.000 0.274 125 N N -0.976 117.735 118.700 0.017 0.000 2.313 125 N HA 0.170 4.912 4.740 0.002 0.000 0.207 125 N C -0.915 174.618 175.510 0.039 0.000 1.141 125 N CA 0.560 53.620 53.050 0.018 0.000 0.830 125 N CB 0.675 39.161 38.487 -0.002 0.000 1.008 125 N HN 0.228 nan 8.380 nan 0.000 0.481 126 T N 0.335 114.925 114.554 0.060 0.000 2.792 126 T HA 0.264 4.615 4.350 0.002 0.000 0.280 126 T C 0.265 175.019 174.700 0.091 0.000 0.990 126 T CA -0.753 61.411 62.100 0.107 0.000 0.960 126 T CB 1.299 70.276 68.868 0.182 0.000 0.939 126 T HN 0.157 nan 8.240 nan 0.000 0.439 127 T N 1.653 116.260 114.554 0.087 0.000 2.849 127 T HA 0.254 4.605 4.350 0.002 0.000 0.284 127 T C 1.266 176.001 174.700 0.058 0.000 1.004 127 T CA -0.557 61.587 62.100 0.073 0.000 1.021 127 T CB 0.945 69.856 68.868 0.072 0.000 1.013 127 T HN 0.563 nan 8.240 nan 0.000 0.527 128 Q N 0.989 120.825 119.800 0.061 0.000 2.224 128 Q HA 0.033 4.375 4.340 0.002 0.000 0.203 128 Q C 2.354 178.371 176.000 0.027 0.000 0.970 128 Q CA 1.252 57.057 55.803 0.004 0.000 0.865 128 Q CB -0.405 28.418 28.738 0.141 0.000 0.922 128 Q HN 0.983 nan 8.270 nan 0.000 0.445 129 G N 0.422 109.282 108.800 0.101 0.000 2.426 129 G HA2 -0.206 3.756 3.960 0.002 0.000 0.214 129 G HA3 -0.206 3.756 3.960 0.002 0.000 0.214 129 G C 1.218 176.138 174.900 0.033 0.000 1.156 129 G CA 0.080 45.242 45.100 0.103 0.000 0.802 129 G HN 0.225 nan 8.290 nan 0.000 0.534 130 Q N 0.484 120.302 119.800 0.030 0.000 2.045 130 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 130 Q C 3.016 178.976 176.000 -0.067 0.000 0.991 130 Q CA 1.560 57.367 55.803 0.007 0.000 0.851 130 Q CB -0.373 28.411 28.738 0.077 0.000 0.911 130 Q HN 0.446 nan 8.270 nan 0.000 0.418 131 A N 0.932 123.729 122.820 -0.038 0.000 1.908 131 A HA -0.210 4.111 4.320 0.002 0.000 0.218 131 A C 2.080 179.584 177.584 -0.132 0.000 1.181 131 A CA 1.377 53.373 52.037 -0.068 0.000 0.627 131 A CB -0.525 18.451 19.000 -0.040 0.000 0.818 131 A HN 0.303 nan 8.150 nan 0.000 0.445 132 M N -0.405 119.110 119.600 -0.142 0.000 2.080 132 M HA -0.126 4.355 4.480 0.002 0.000 0.260 132 M C 2.187 178.446 176.300 -0.068 0.000 1.068 132 M CA 1.598 56.828 55.300 -0.116 0.000 1.109 132 M CB -0.721 31.875 32.600 -0.008 0.000 1.342 132 M HN 0.286 nan 8.290 nan 0.000 0.405 133 V N -0.491 119.378 119.914 -0.075 0.000 2.307 133 V HA -0.231 3.890 4.120 0.002 0.000 0.245 133 V C 2.471 178.476 176.094 -0.148 0.000 1.045 133 V CA 1.371 63.615 62.300 -0.093 0.000 1.024 133 V CB -0.663 31.106 31.823 -0.090 0.000 0.651 133 V HN 0.242 nan 8.190 nan 0.000 0.449 134 V N -0.306 119.464 119.914 -0.240 0.000 2.255 134 V HA -0.242 3.880 4.120 0.002 0.000 0.247 134 V C 2.627 178.608 176.094 -0.187 0.000 1.051 134 V CA 1.995 64.098 62.300 -0.327 0.000 1.018 134 V CB -0.654 30.783 31.823 -0.643 0.000 0.641 134 V HN 0.539 nan 8.190 nan 0.000 0.445 135 E N -0.186 119.934 120.200 -0.134 0.000 2.058 135 E HA -0.245 4.106 4.350 0.002 0.000 0.194 135 E C 2.193 178.772 176.600 -0.036 0.000 0.997 135 E CA 1.426 57.784 56.400 -0.069 0.000 0.801 135 E CB -0.525 29.157 29.700 -0.030 0.000 0.746 135 E HN 0.551 nan 8.360 nan 0.000 0.450 136 L N 0.745 121.951 121.223 -0.028 0.000 1.991 136 L HA -0.286 4.056 4.340 0.002 0.000 0.221 136 L C 2.480 179.368 176.870 0.030 0.000 1.079 136 L CA 1.643 56.488 54.840 0.009 0.000 0.778 136 L CB -0.293 41.755 42.059 -0.017 0.000 0.893 136 L HN 0.117 nan 8.230 nan 0.000 0.437 137 I N -0.654 119.899 120.570 -0.029 0.000 2.179 137 I HA -0.353 3.819 4.170 0.002 0.000 0.242 137 I C 2.424 178.568 176.117 0.044 0.000 1.088 137 I CA 1.345 62.637 61.300 -0.014 0.000 1.357 137 I CB -0.321 37.631 38.000 -0.081 0.000 1.051 137 I HN 0.310 nan 8.210 nan 0.000 0.409 138 L N 0.017 121.230 121.223 -0.016 0.000 2.043 138 L HA -0.243 4.098 4.340 0.002 0.000 0.212 138 L C 2.437 179.305 176.870 -0.004 0.000 1.075 138 L CA 1.815 56.641 54.840 -0.023 0.000 0.752 138 L CB -1.278 40.737 42.059 -0.072 0.000 0.891 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 T N -0.992 113.571 114.554 0.014 0.000 3.067 139 T HA -0.071 4.280 4.350 0.002 0.000 0.261 139 T C 1.472 176.186 174.700 0.023 0.000 1.110 139 T CA 0.445 62.545 62.100 0.000 0.000 1.113 139 T CB -0.170 68.702 68.868 0.007 0.000 0.917 139 T HN 0.179 nan 8.240 nan 0.000 0.499 140 F N 2.988 122.900 119.950 -0.064 0.000 2.128 140 F HA -0.140 4.388 4.527 0.002 0.000 0.295 140 F C 2.481 178.226 175.800 -0.091 0.000 1.100 140 F CA 1.475 59.441 58.000 -0.057 0.000 1.260 140 F CB -0.278 38.705 39.000 -0.028 0.000 1.009 140 F HN 0.109 nan 8.300 nan 0.000 0.476 141 Q N 0.635 120.484 119.800 0.081 0.000 2.050 141 Q HA -0.201 4.141 4.340 0.002 0.000 0.202 141 Q C 1.979 177.872 176.000 -0.179 0.000 0.980 141 Q CA 2.063 57.842 55.803 -0.041 0.000 0.840 141 Q CB -1.443 27.321 28.738 0.043 0.000 0.898 141 Q HN 0.501 nan 8.270 nan 0.000 0.424 142 L N 0.976 122.107 121.223 -0.154 0.000 1.971 142 L HA -0.138 4.204 4.340 0.002 0.000 0.215 142 L C 2.408 179.058 176.870 -0.367 0.000 1.072 142 L CA 2.652 57.371 54.840 -0.201 0.000 0.758 142 L CB -1.374 40.596 42.059 -0.149 0.000 0.889 142 L HN 0.309 nan 8.230 nan 0.000 0.433 143 A N -0.026 122.508 122.820 -0.476 0.000 1.917 143 A HA -0.217 4.104 4.320 0.002 0.000 0.219 143 A C 2.264 179.093 177.584 -1.257 0.000 1.182 143 A CA 2.340 53.833 52.037 -0.907 0.000 0.633 143 A CB -1.349 17.203 19.000 -0.748 0.000 0.819 143 A HN 0.759 nan 8.150 nan 0.000 0.448 144 L N -2.700 118.037 121.223 -0.810 0.000 2.376 144 L HA -0.002 4.340 4.340 0.002 0.000 0.219 144 L C 2.348 178.931 176.870 -0.478 0.000 1.133 144 L CA 1.350 55.808 54.840 -0.637 0.000 0.816 144 L CB -1.014 40.764 42.059 -0.468 0.000 0.933 144 L HN 0.350 nan 8.230 nan 0.000 0.449 145 C N 0.727 119.786 119.300 -0.401 0.000 2.453 145 C HA -0.069 4.393 4.460 0.002 0.000 0.277 145 C C 2.656 177.476 174.990 -0.284 0.000 1.262 145 C CA 0.886 59.744 59.018 -0.267 0.000 1.718 145 C CB -0.700 26.925 27.740 -0.192 0.000 2.031 145 C HN 0.669 nan 8.230 nan 0.000 0.480 146 I N 0.467 120.804 120.570 -0.389 0.000 2.099 146 I HA -0.193 3.979 4.170 0.002 0.000 0.239 146 I C 2.394 178.403 176.117 -0.181 0.000 1.066 146 I CA 1.911 63.030 61.300 -0.301 0.000 1.324 146 I CB -0.683 37.079 38.000 -0.396 0.000 1.037 146 I HN 0.217 nan 8.210 nan 0.000 0.401 147 F N 1.081 120.821 119.950 -0.350 0.000 2.126 147 F HA -0.192 4.336 4.527 0.001 0.000 0.299 147 F C 2.626 177.993 175.800 -0.720 0.000 1.096 147 F CA 1.007 58.675 58.000 -0.554 0.000 1.255 147 F CB -1.631 36.763 39.000 -1.010 0.000 0.997 147 F HN 0.050 nan 8.300 nan 0.000 0.479 148 A N -0.799 121.713 122.820 -0.513 0.000 1.968 148 A HA -0.086 4.235 4.320 0.002 0.000 0.217 148 A C 2.311 179.859 177.584 -0.061 0.000 1.169 148 A CA 1.670 53.591 52.037 -0.193 0.000 0.638 148 A CB -0.849 18.126 19.000 -0.043 0.000 0.812 148 A HN 0.304 nan 8.150 nan 0.000 0.446 149 S N -0.600 115.052 115.700 -0.080 0.000 2.527 149 S HA -0.017 4.455 4.470 0.002 0.000 0.222 149 S C 1.475 176.071 174.600 -0.006 0.000 0.985 149 S CA 1.198 59.373 58.200 -0.041 0.000 0.921 149 S CB -0.061 63.103 63.200 -0.059 0.000 0.772 149 S HN 0.836 nan 8.310 nan 0.000 0.529 150 T N -1.265 113.301 114.554 0.020 0.000 3.182 150 T HA 0.193 4.545 4.350 0.002 0.000 0.277 150 T C -0.297 174.459 174.700 0.092 0.000 1.013 150 T CA -0.470 61.667 62.100 0.062 0.000 0.900 150 T CB 0.027 68.951 68.868 0.094 0.000 1.098 150 T HN -0.065 nan 8.240 nan 0.000 0.543 151 D N 2.688 123.142 120.400 0.089 0.000 2.336 151 D HA 0.158 4.800 4.640 0.002 0.000 0.249 151 D C 1.513 177.851 176.300 0.063 0.000 1.213 151 D CA 0.067 54.140 54.000 0.121 0.000 0.870 151 D CB 1.514 42.409 40.800 0.159 0.000 1.076 151 D HN 0.374 nan 8.370 nan 0.000 0.483 152 S N 3.825 119.567 115.700 0.069 0.000 2.469 152 S HA -0.169 4.303 4.470 0.002 0.000 0.238 152 S C 1.446 176.059 174.600 0.021 0.000 0.998 152 S CA 0.583 58.810 58.200 0.044 0.000 0.957 152 S CB -0.059 63.172 63.200 0.053 0.000 0.764 152 S HN 0.508 nan 8.310 nan 0.000 0.514 153 R N 0.849 121.356 120.500 0.012 0.000 2.323 153 R HA 0.213 4.554 4.340 0.002 0.000 0.198 153 R C 0.996 177.256 176.300 -0.066 0.000 0.988 153 R CA -0.007 56.078 56.100 -0.025 0.000 1.041 153 R CB -0.160 30.117 30.300 -0.038 0.000 0.926 153 R HN 0.369 nan 8.270 nan 0.000 0.476 154 R N 1.784 122.249 120.500 -0.058 0.000 2.449 154 R HA -0.032 4.310 4.340 0.002 0.000 0.296 154 R C 0.780 177.048 176.300 -0.054 0.000 1.047 154 R CA 0.577 56.628 56.100 -0.082 0.000 1.018 154 R CB 0.690 30.956 30.300 -0.056 0.000 0.962 154 R HN 0.121 nan 8.270 nan 0.000 0.428 155 T N -0.676 113.841 114.554 -0.061 0.000 3.040 155 T HA 0.086 4.438 4.350 0.002 0.000 0.252 155 T C 0.612 175.295 174.700 -0.029 0.000 1.064 155 T CA -0.057 62.021 62.100 -0.037 0.000 1.110 155 T CB 0.307 69.155 68.868 -0.034 0.000 0.921 155 T HN 0.348 nan 8.240 nan 0.000 0.480 156 S N 3.844 119.523 115.700 -0.035 0.000 2.533 156 S HA 0.314 4.786 4.470 0.002 0.000 0.282 156 S C -2.430 172.159 174.600 -0.018 0.000 1.304 156 S CA -0.800 57.387 58.200 -0.022 0.000 1.063 156 S CB 0.420 63.608 63.200 -0.019 0.000 0.881 156 S HN 0.298 nan 8.310 nan 0.000 0.493 157 P HA -0.036 nan 4.420 nan 0.000 0.260 157 P C 0.440 177.734 177.300 -0.011 0.000 1.172 157 P CA 0.261 63.355 63.100 -0.010 0.000 0.760 157 P CB 0.383 32.078 31.700 -0.007 0.000 0.773 158 V N 3.409 123.316 119.914 -0.011 0.000 3.649 158 V HA 0.138 4.260 4.120 0.002 0.000 0.275 158 V C 1.491 177.577 176.094 -0.014 0.000 1.281 158 V CA 1.487 63.780 62.300 -0.013 0.000 1.143 158 V CB -1.152 30.663 31.823 -0.012 0.000 0.892 158 V HN 0.933 nan 8.190 nan 0.000 0.441 159 G N 1.003 109.796 108.800 -0.012 0.000 2.665 159 G HA2 -0.373 3.588 3.960 0.002 0.000 0.326 159 G HA3 -0.373 3.588 3.960 0.002 0.000 0.326 159 G C 0.554 175.446 174.900 -0.014 0.000 1.231 159 G CA 0.551 45.643 45.100 -0.013 0.000 0.992 159 G HN 1.206 nan 8.290 nan 0.000 0.549 160 S N 1.910 117.599 115.700 -0.018 0.000 2.520 160 S HA 0.644 5.116 4.470 0.002 0.000 0.324 160 S C -0.880 173.705 174.600 -0.026 0.000 1.069 160 S CA -0.481 57.706 58.200 -0.021 0.000 1.121 160 S CB 1.904 65.090 63.200 -0.023 0.000 0.971 160 S HN 0.314 nan 8.310 nan 0.000 0.463 161 P HA -0.002 nan 4.420 nan 0.000 0.217 161 P C 1.404 178.681 177.300 -0.039 0.000 1.150 161 P CA 1.081 64.164 63.100 -0.030 0.000 0.832 161 P CB 0.085 31.773 31.700 -0.019 0.000 0.787 162 A N -0.199 122.599 122.820 -0.036 0.000 1.865 162 A HA -0.170 4.152 4.320 0.002 0.000 0.217 162 A C 2.257 179.810 177.584 -0.051 0.000 1.191 162 A CA 1.600 53.609 52.037 -0.046 0.000 0.623 162 A CB -1.662 17.311 19.000 -0.045 0.000 0.826 162 A HN 0.119 nan 8.150 nan 0.000 0.444 163 L N -0.860 120.337 121.223 -0.043 0.000 2.156 163 L HA -0.101 4.240 4.340 0.002 0.000 0.208 163 L C 2.831 179.677 176.870 -0.039 0.000 1.095 163 L CA 1.131 55.946 54.840 -0.041 0.000 0.770 163 L CB -0.316 41.722 42.059 -0.034 0.000 0.914 163 L HN 0.338 nan 8.230 nan 0.000 0.439 164 S N -0.010 115.667 115.700 -0.039 0.000 2.368 164 S HA -0.123 4.349 4.470 0.002 0.000 0.225 164 S C 1.933 176.502 174.600 -0.052 0.000 1.030 164 S CA 1.248 59.424 58.200 -0.041 0.000 0.999 164 S CB -0.135 63.041 63.200 -0.041 0.000 0.844 164 S HN 0.268 nan 8.310 nan 0.000 0.459 165 I N 0.714 121.246 120.570 -0.063 0.000 2.333 165 I HA -0.058 4.113 4.170 0.002 0.000 0.246 165 I C 2.553 178.627 176.117 -0.073 0.000 1.106 165 I CA 0.926 62.176 61.300 -0.082 0.000 1.411 165 I CB -0.584 37.361 38.000 -0.092 0.000 1.082 165 I HN 0.352 nan 8.210 nan 0.000 0.420 166 G N 0.945 109.707 108.800 -0.064 0.000 2.421 166 G HA2 -0.205 3.757 3.960 0.002 0.000 0.216 166 G HA3 -0.205 3.757 3.960 0.002 0.000 0.216 166 G C 1.647 176.532 174.900 -0.025 0.000 1.171 166 G CA 0.521 45.590 45.100 -0.052 0.000 0.775 166 G HN 0.282 nan 8.290 nan 0.000 0.543 167 L N 0.850 122.059 121.223 -0.024 0.000 2.362 167 L HA -0.022 4.319 4.340 0.002 0.000 0.219 167 L C 3.015 179.884 176.870 -0.000 0.000 1.134 167 L CA 0.812 55.647 54.840 -0.007 0.000 0.807 167 L CB -0.226 41.827 42.059 -0.011 0.000 0.927 167 L HN 0.325 nan 8.230 nan 0.000 0.447 168 S N -0.155 115.533 115.700 -0.019 0.000 2.356 168 S HA -0.147 4.324 4.470 0.002 0.000 0.223 168 S C 2.031 176.635 174.600 0.005 0.000 1.032 168 S CA 1.313 59.498 58.200 -0.024 0.000 1.005 168 S CB -0.091 63.069 63.200 -0.066 0.000 0.867 168 S HN 0.180 nan 8.310 nan 0.000 0.449 169 V N 1.609 121.533 119.914 0.017 0.000 2.252 169 V HA -0.214 3.907 4.120 0.002 0.000 0.249 169 V C 2.657 178.863 176.094 0.186 0.000 1.056 169 V CA 2.480 64.838 62.300 0.098 0.000 1.022 169 V CB -1.628 30.246 31.823 0.085 0.000 0.641 169 V HN 0.554 nan 8.190 nan 0.000 0.445 170 T N 0.504 115.124 114.554 0.110 0.000 2.624 170 T HA -0.277 4.075 4.350 0.002 0.000 0.268 170 T C 1.907 176.678 174.700 0.119 0.000 1.041 170 T CA 2.190 64.349 62.100 0.097 0.000 1.159 170 T CB -0.501 68.396 68.868 0.048 0.000 0.863 170 T HN 0.337 nan 8.240 nan 0.000 0.434 171 L N 1.337 122.607 121.223 0.078 0.000 2.043 171 L HA -0.047 4.295 4.340 0.002 0.000 0.212 171 L C 2.539 179.454 176.870 0.074 0.000 1.075 171 L CA 2.275 57.155 54.840 0.066 0.000 0.752 171 L CB -1.151 40.930 42.059 0.037 0.000 0.891 171 L HN 0.318 nan 8.230 nan 0.000 0.432 172 G N -2.093 106.748 108.800 0.067 0.000 2.432 172 G HA2 -0.249 3.713 3.960 0.002 0.000 0.219 172 G HA3 -0.249 3.713 3.960 0.002 0.000 0.219 172 G C 1.507 176.393 174.900 -0.022 0.000 1.135 172 G CA 0.828 45.935 45.100 0.010 0.000 0.767 172 G HN 0.590 nan 8.290 nan 0.000 0.550 173 H N -0.283 118.771 119.070 -0.027 0.000 2.363 173 H HA 0.036 4.593 4.556 0.002 0.000 0.301 173 H C 2.614 177.944 175.328 0.003 0.000 1.074 173 H CA 0.894 56.904 56.048 -0.063 0.000 1.354 173 H CB 0.069 29.771 29.762 -0.099 0.000 1.397 173 H HN 0.203 nan 8.280 nan 0.000 0.516 174 L N 0.078 121.399 121.223 0.163 0.000 2.261 174 L HA -0.137 4.204 4.340 0.002 0.000 0.216 174 L C 2.297 179.307 176.870 0.233 0.000 1.114 174 L CA 0.799 55.741 54.840 0.170 0.000 0.777 174 L CB -0.204 41.934 42.059 0.131 0.000 0.910 174 L HN 0.055 nan 8.230 nan 0.000 0.440 175 V N -1.863 118.166 119.914 0.191 0.000 2.743 175 V HA 0.152 4.273 4.120 0.002 0.000 0.237 175 V C 2.340 178.635 176.094 0.334 0.000 1.113 175 V CA 1.118 63.571 62.300 0.254 0.000 1.141 175 V CB -0.470 31.453 31.823 0.168 0.000 0.873 175 V HN 0.386 nan 8.190 nan 0.000 0.486 176 G N 0.332 109.228 108.800 0.160 0.000 2.440 176 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 176 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 176 G C 1.559 176.486 174.900 0.046 0.000 1.154 176 G CA 1.121 46.269 45.100 0.080 0.000 0.767 176 G HN 0.454 nan 8.290 nan 0.000 0.552 177 I N -0.584 119.950 120.570 -0.060 0.000 2.315 177 I HA -0.237 3.935 4.170 0.002 0.000 0.251 177 I C 2.323 178.349 176.117 -0.153 0.000 1.125 177 I CA 1.034 62.234 61.300 -0.167 0.000 1.392 177 I CB -0.182 37.679 38.000 -0.232 0.000 1.065 177 I HN 0.172 nan 8.210 nan 0.000 0.424 178 Y N -0.921 119.366 120.300 -0.022 0.000 2.439 178 Y HA -0.140 4.411 4.550 0.002 0.000 0.292 178 Y C 1.989 177.757 175.900 -0.221 0.000 1.130 178 Y CA 1.258 59.277 58.100 -0.135 0.000 1.254 178 Y CB -0.261 38.071 38.460 -0.214 0.000 1.000 178 Y HN 0.043 nan 8.280 nan 0.000 0.554 179 F N -2.592 117.410 119.950 0.088 0.000 2.317 179 F HA 0.017 4.546 4.527 0.002 0.000 0.290 179 F C 2.083 177.895 175.800 0.020 0.000 1.075 179 F CA 1.271 59.299 58.000 0.047 0.000 1.380 179 F CB -0.042 38.976 39.000 0.029 0.000 1.093 179 F HN -0.251 nan 8.300 nan 0.000 0.524 180 T N -2.328 112.328 114.554 0.169 0.000 3.131 180 T HA 0.303 4.654 4.350 0.002 0.000 0.283 180 T C 1.152 175.774 174.700 -0.130 0.000 0.906 180 T CA 0.641 62.789 62.100 0.079 0.000 0.882 180 T CB 0.314 69.266 68.868 0.141 0.000 1.208 180 T HN 0.338 nan 8.240 nan 0.000 0.561 181 G N 0.965 109.683 108.800 -0.138 0.000 2.195 181 G HA2 -0.260 3.702 3.960 0.002 0.000 0.246 181 G HA3 -0.260 3.702 3.960 0.002 0.000 0.246 181 G C 0.550 175.252 174.900 -0.329 0.000 0.984 181 G CA -0.015 44.951 45.100 -0.223 0.000 0.633 181 G HN 1.357 nan 8.290 nan 0.000 0.525 182 C N -0.440 118.658 119.300 -0.338 0.000 1.906 182 C HA 0.075 4.537 4.460 0.002 0.000 0.251 182 C C 1.902 176.574 174.990 -0.529 0.000 0.770 182 C CA 1.055 59.786 59.018 -0.477 0.000 3.086 182 C CB -1.715 25.523 27.740 -0.835 0.000 1.757 182 C HN 2.006 nan 8.230 nan 0.000 0.296 183 S N 3.751 119.204 115.700 -0.412 0.000 2.370 183 S HA 0.154 4.625 4.470 0.002 0.000 0.214 183 S C 1.611 176.088 174.600 -0.205 0.000 1.033 183 S CA 1.633 59.626 58.200 -0.345 0.000 0.941 183 S CB -0.295 62.671 63.200 -0.390 0.000 0.886 183 S HN 1.395 nan 8.310 nan 0.000 0.521 184 M N 0.282 119.789 119.600 -0.156 0.000 2.901 184 M HA -0.180 4.302 4.480 0.002 0.000 0.182 184 M C -0.443 175.820 176.300 -0.061 0.000 0.641 184 M CA 0.931 56.174 55.300 -0.094 0.000 0.689 184 M CB -1.375 31.167 32.600 -0.096 0.000 2.484 184 M HN 0.495 nan 8.290 nan 0.000 0.302 185 N N -1.207 117.445 118.700 -0.079 0.000 2.812 185 N HA 0.273 5.015 4.740 0.002 0.000 0.262 185 N C -2.529 172.860 175.510 -0.202 0.000 1.241 185 N CA -1.040 51.967 53.050 -0.072 0.000 0.854 185 N CB 1.474 40.006 38.487 0.076 0.000 1.506 185 N HN -0.273 nan 8.380 nan 0.000 0.576 186 P HA -0.079 nan 4.420 nan 0.000 0.216 186 P C 1.077 177.977 177.300 -0.666 0.000 1.150 186 P CA 1.378 63.924 63.100 -0.924 0.000 0.837 186 P CB 0.393 31.216 31.700 -1.462 0.000 0.786 187 A N 0.209 122.836 122.820 -0.321 0.000 1.877 187 A HA -0.235 4.086 4.320 0.002 0.000 0.216 187 A C 2.436 180.071 177.584 0.084 0.000 1.186 187 A CA 1.566 53.599 52.037 -0.007 0.000 0.620 187 A CB -1.228 17.814 19.000 0.070 0.000 0.822 187 A HN -0.008 nan 8.150 nan 0.000 0.443 188 R N -0.021 120.513 120.500 0.057 0.000 2.096 188 R HA -0.149 4.193 4.340 0.002 0.000 0.240 188 R C 2.305 178.594 176.300 -0.018 0.000 1.139 188 R CA 2.211 58.345 56.100 0.057 0.000 0.952 188 R CB -0.735 29.654 30.300 0.148 0.000 0.854 188 R HN 0.470 nan 8.270 nan 0.000 0.436 189 S N -0.489 115.161 115.700 -0.083 0.000 2.446 189 S HA -0.058 4.413 4.470 0.002 0.000 0.225 189 S C 1.557 176.236 174.600 0.132 0.000 1.016 189 S CA 0.382 58.524 58.200 -0.096 0.000 0.943 189 S CB -0.300 62.748 63.200 -0.253 0.000 0.786 189 S HN 0.437 nan 8.310 nan 0.000 0.508 190 F N 2.243 122.220 119.950 0.045 0.000 2.163 190 F HA 0.178 4.706 4.527 0.002 0.000 0.297 190 F C 2.127 178.006 175.800 0.131 0.000 1.094 190 F CA 1.244 59.415 58.000 0.284 0.000 1.290 190 F CB -1.034 38.202 39.000 0.394 0.000 1.017 190 F HN 0.223 nan 8.300 nan 0.000 0.483 191 G N 1.471 110.291 108.800 0.035 0.000 2.552 191 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 191 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 191 G C -0.635 174.169 174.900 -0.160 0.000 1.240 191 G CA 1.069 46.131 45.100 -0.062 0.000 0.796 191 G HN 0.328 nan 8.290 nan 0.000 0.568 192 P HA -0.050 nan 4.420 nan 0.000 0.219 192 P C 1.897 179.047 177.300 -0.251 0.000 1.146 192 P CA 1.941 64.935 63.100 -0.177 0.000 0.808 192 P CB -0.149 31.459 31.700 -0.154 0.000 0.779 193 A N -0.197 122.411 122.820 -0.352 0.000 1.898 193 A HA -0.074 4.247 4.320 0.002 0.000 0.216 193 A C 2.471 179.755 177.584 -0.500 0.000 1.181 193 A CA 1.428 53.096 52.037 -0.614 0.000 0.620 193 A CB -1.523 16.759 19.000 -1.197 0.000 0.819 193 A HN 0.051 nan 8.150 nan 0.000 0.442 194 V N -0.257 119.404 119.914 -0.422 0.000 2.307 194 V HA -0.208 3.913 4.120 0.002 0.000 0.245 194 V C 2.594 178.625 176.094 -0.106 0.000 1.045 194 V CA 1.963 64.172 62.300 -0.151 0.000 1.024 194 V CB -0.587 31.048 31.823 -0.313 0.000 0.651 194 V HN 0.369 nan 8.190 nan 0.000 0.449 195 V N -0.606 119.212 119.914 -0.159 0.000 2.469 195 V HA -0.220 3.901 4.120 0.002 0.000 0.251 195 V C 1.588 177.536 176.094 -0.242 0.000 1.064 195 V CA 1.796 64.000 62.300 -0.161 0.000 1.066 195 V CB -0.501 31.226 31.823 -0.159 0.000 0.667 195 V HN 0.500 nan 8.190 nan 0.000 0.461 196 M N -0.745 118.719 119.600 -0.226 0.000 2.963 196 M HA 0.276 4.758 4.480 0.002 0.000 0.350 196 M C 0.829 177.057 176.300 -0.120 0.000 1.253 196 M CA -0.015 55.148 55.300 -0.229 0.000 0.856 196 M CB 0.133 32.574 32.600 -0.264 0.000 1.356 196 M HN 0.415 nan 8.290 nan 0.000 0.510 197 N N 2.131 120.802 118.700 -0.048 0.000 2.468 197 N HA -0.323 4.418 4.740 0.002 0.000 0.161 197 N C 0.616 176.207 175.510 0.135 0.000 0.341 197 N CA 2.023 55.113 53.050 0.067 0.000 1.610 197 N CB -0.601 37.903 38.487 0.029 0.000 1.308 197 N HN 0.559 nan 8.380 nan 0.000 0.404 198 R N 2.034 122.571 120.500 0.062 0.000 2.114 198 R HA -0.192 4.149 4.340 0.002 0.000 0.164 198 R C -1.243 175.080 176.300 0.038 0.000 0.443 198 R CA 0.414 56.541 56.100 0.045 0.000 0.438 198 R CB -1.610 28.675 30.300 -0.026 0.000 1.627 198 R HN 0.217 nan 8.270 nan 0.000 0.550 199 F N 1.628 121.549 119.950 -0.049 0.000 2.410 199 F HA 0.129 4.658 4.527 0.002 0.000 0.348 199 F C 1.231 177.054 175.800 0.038 0.000 1.106 199 F CA 0.103 58.062 58.000 -0.069 0.000 1.163 199 F CB 1.528 40.437 39.000 -0.151 0.000 1.129 199 F HN 0.325 nan 8.300 nan 0.000 0.516 200 S N 4.678 120.519 115.700 0.237 0.000 2.592 200 S HA 0.223 4.694 4.470 0.002 0.000 0.271 200 S C -1.290 173.456 174.600 0.243 0.000 1.326 200 S CA -1.312 57.028 58.200 0.234 0.000 1.024 200 S CB 0.861 64.233 63.200 0.285 0.000 0.921 200 S HN 0.463 nan 8.310 nan 0.000 0.527 201 P HA 0.145 nan 4.420 nan 0.000 0.237 201 P C 0.385 177.803 177.300 0.196 0.000 1.178 201 P CA 0.507 63.718 63.100 0.185 0.000 0.766 201 P CB -0.081 31.702 31.700 0.137 0.000 0.876 202 A N -1.509 121.351 122.820 0.066 0.000 2.348 202 A HA 0.039 4.360 4.320 0.002 0.000 0.224 202 A C 1.875 179.090 177.584 -0.616 0.000 1.227 202 A CA 0.086 51.963 52.037 -0.266 0.000 0.885 202 A CB -1.230 17.588 19.000 -0.304 0.000 0.933 202 A HN 0.085 nan 8.150 nan 0.000 0.506 203 H N 0.518 119.477 119.070 -0.185 0.000 2.357 203 H HA -0.246 4.312 4.556 0.003 0.000 0.296 203 H C 1.963 177.300 175.328 0.015 0.000 1.108 203 H CA 3.043 59.105 56.048 0.022 0.000 1.273 203 H CB -0.171 29.848 29.762 0.427 0.000 1.367 203 H HN 0.835 nan 8.280 nan 0.000 0.498 204 W N -0.003 121.359 121.300 0.104 0.000 2.325 204 W HA -0.192 4.469 4.660 0.002 0.000 0.299 204 W C 1.583 178.111 176.519 0.015 0.000 1.215 204 W CA 1.083 58.486 57.345 0.096 0.000 1.244 204 W CB -1.450 28.031 29.460 0.035 0.000 1.140 204 W HN 0.067 nan 8.180 nan 0.000 0.523 205 V N 1.971 121.083 119.914 -1.336 0.000 2.317 205 V HA -0.369 3.752 4.120 0.002 0.000 0.251 205 V C 2.218 178.059 176.094 -0.422 0.000 1.065 205 V CA 2.431 63.998 62.300 -1.221 0.000 1.049 205 V CB -1.269 29.679 31.823 -1.458 0.000 0.651 205 V HN 0.013 nan 8.190 nan 0.000 0.450 206 F N -2.197 117.624 119.950 -0.215 0.000 2.802 206 F HA 0.073 4.601 4.527 0.002 0.000 0.300 206 F C 1.528 177.183 175.800 -0.241 0.000 1.168 206 F CA -0.291 57.565 58.000 -0.240 0.000 1.433 206 F CB -0.957 37.831 39.000 -0.353 0.000 1.115 206 F HN 0.255 nan 8.300 nan 0.000 0.582 207 W N -1.914 119.400 121.300 0.024 0.000 3.298 207 W HA 0.172 4.834 4.660 0.003 0.000 0.239 207 W C 2.077 178.653 176.519 0.096 0.000 1.082 207 W CA 0.396 57.788 57.345 0.078 0.000 1.711 207 W CB -0.703 28.825 29.460 0.112 0.000 0.944 207 W HN -0.380 nan 8.180 nan 0.000 0.712 208 V N 0.590 120.730 119.914 0.377 0.000 2.453 208 V HA -0.085 4.036 4.120 0.002 0.000 0.247 208 V C 2.215 178.430 176.094 0.201 0.000 1.048 208 V CA 2.142 64.630 62.300 0.313 0.000 1.049 208 V CB -1.530 30.574 31.823 0.467 0.000 0.672 208 V HN 0.295 nan 8.190 nan 0.000 0.457 209 G N 0.993 109.865 108.800 0.121 0.000 2.453 209 G HA2 -0.154 3.807 3.960 0.002 0.000 0.215 209 G HA3 -0.154 3.807 3.960 0.002 0.000 0.215 209 G C -0.227 174.712 174.900 0.066 0.000 1.201 209 G CA 1.089 46.224 45.100 0.059 0.000 0.784 209 G HN 0.514 nan 8.290 nan 0.000 0.545 210 P HA 0.003 nan 4.420 nan 0.000 0.218 210 P C 1.702 179.049 177.300 0.078 0.000 1.149 210 P CA 0.703 63.828 63.100 0.041 0.000 0.817 210 P CB 0.031 31.729 31.700 -0.003 0.000 0.785 211 I N -1.436 119.203 120.570 0.115 0.000 2.235 211 I HA -0.162 4.010 4.170 0.002 0.000 0.241 211 I C 2.212 178.416 176.117 0.146 0.000 1.085 211 I CA 0.963 62.345 61.300 0.137 0.000 1.378 211 I CB -0.745 37.360 38.000 0.175 0.000 1.076 211 I HN -0.251 nan 8.210 nan 0.000 0.415 212 V N 1.032 121.034 119.914 0.148 0.000 2.317 212 V HA -0.314 3.808 4.120 0.002 0.000 0.251 212 V C 2.456 178.651 176.094 0.167 0.000 1.065 212 V CA 2.332 64.719 62.300 0.145 0.000 1.049 212 V CB -1.558 30.342 31.823 0.128 0.000 0.651 212 V HN 0.629 nan 8.190 nan 0.000 0.450 213 G N -1.062 107.837 108.800 0.165 0.000 2.403 213 G HA2 -0.075 3.886 3.960 0.002 0.000 0.216 213 G HA3 -0.075 3.886 3.960 0.002 0.000 0.216 213 G C 1.743 176.830 174.900 0.312 0.000 1.154 213 G CA 0.885 46.131 45.100 0.243 0.000 0.784 213 G HN 0.614 nan 8.290 nan 0.000 0.538 214 A N 0.278 123.205 122.820 0.178 0.000 1.873 214 A HA 0.102 4.424 4.320 0.002 0.000 0.215 214 A C 2.581 180.304 177.584 0.230 0.000 1.186 214 A CA 1.728 53.847 52.037 0.137 0.000 0.616 214 A CB -0.691 18.370 19.000 0.102 0.000 0.823 214 A HN 0.221 nan 8.150 nan 0.000 0.442 215 V N -0.130 119.914 119.914 0.216 0.000 2.343 215 V HA -0.221 3.901 4.120 0.002 0.000 0.247 215 V C 2.502 178.743 176.094 0.246 0.000 1.051 215 V CA 1.757 64.186 62.300 0.215 0.000 1.036 215 V CB -0.760 31.167 31.823 0.174 0.000 0.654 215 V HN 0.474 nan 8.190 nan 0.000 0.451 216 L N 0.435 121.827 121.223 0.281 0.000 2.043 216 L HA -0.191 4.150 4.340 0.002 0.000 0.212 216 L C 2.558 179.672 176.870 0.406 0.000 1.075 216 L CA 2.435 57.483 54.840 0.348 0.000 0.752 216 L CB -1.425 40.865 42.059 0.387 0.000 0.891 216 L HN 0.337 nan 8.230 nan 0.000 0.432 217 A N -1.283 121.714 122.820 0.294 0.000 1.929 217 A HA -0.033 4.288 4.320 0.002 0.000 0.216 217 A C 2.481 180.199 177.584 0.223 0.000 1.176 217 A CA 1.469 53.477 52.037 -0.048 0.000 0.628 217 A CB -0.771 17.922 19.000 -0.512 0.000 0.816 217 A HN 0.396 nan 8.150 nan 0.000 0.444 218 A N 0.274 123.319 122.820 0.376 0.000 1.865 218 A HA -0.141 4.181 4.320 0.002 0.000 0.217 218 A C 2.090 179.780 177.584 0.176 0.000 1.191 218 A CA 1.723 53.926 52.037 0.277 0.000 0.623 218 A CB -0.680 18.419 19.000 0.165 0.000 0.826 218 A HN 0.496 nan 8.150 nan 0.000 0.444 219 I N -0.875 119.812 120.570 0.195 0.000 2.315 219 I HA -0.188 3.983 4.170 0.002 0.000 0.248 219 I C 2.370 178.602 176.117 0.192 0.000 1.117 219 I CA 0.881 62.329 61.300 0.247 0.000 1.404 219 I CB -0.272 37.922 38.000 0.325 0.000 1.071 219 I HN 0.382 nan 8.210 nan 0.000 0.419 220 L N 0.159 121.488 121.223 0.176 0.000 2.017 220 L HA -0.270 4.072 4.340 0.002 0.000 0.208 220 L C 2.441 179.322 176.870 0.020 0.000 1.073 220 L CA 2.044 56.960 54.840 0.127 0.000 0.745 220 L CB -0.840 41.328 42.059 0.181 0.000 0.894 220 L HN 0.248 nan 8.230 nan 0.000 0.432 221 Y N -1.457 118.739 120.300 -0.173 0.000 2.231 221 Y HA -0.134 4.417 4.550 0.002 0.000 0.294 221 Y C 2.076 177.726 175.900 -0.416 0.000 1.120 221 Y CA 1.552 59.447 58.100 -0.341 0.000 1.141 221 Y CB -0.208 37.974 38.460 -0.464 0.000 1.022 221 Y HN 0.173 nan 8.280 nan 0.000 0.523 222 F N -1.828 118.076 119.950 -0.077 0.000 2.367 222 F HA -0.086 4.442 4.527 0.003 0.000 0.298 222 F C 1.288 176.908 175.800 -0.301 0.000 1.094 222 F CA 0.902 58.726 58.000 -0.294 0.000 1.409 222 F CB -0.521 38.120 39.000 -0.598 0.000 1.064 222 F HN 0.099 nan 8.300 nan 0.000 0.528 223 Y N -1.743 118.629 120.300 0.120 0.000 2.464 223 Y HA 0.142 4.693 4.550 0.002 0.000 0.288 223 Y C 1.941 177.831 175.900 -0.016 0.000 1.133 223 Y CA 0.015 58.148 58.100 0.055 0.000 1.223 223 Y CB -0.627 37.871 38.460 0.065 0.000 1.187 223 Y HN -0.158 nan 8.280 nan 0.000 0.539 224 L N -0.979 120.303 121.223 0.099 0.000 2.221 224 L HA 0.074 4.415 4.340 0.002 0.000 0.202 224 L C 2.022 178.788 176.870 -0.174 0.000 1.074 224 L CA 1.152 55.985 54.840 -0.012 0.000 0.795 224 L CB -1.172 40.892 42.059 0.008 0.000 0.960 224 L HN 0.143 nan 8.230 nan 0.000 0.458 225 L N -2.183 118.839 121.223 -0.335 0.000 2.116 225 L HA 0.009 4.351 4.340 0.002 0.000 0.200 225 L C 0.181 176.414 176.870 -1.061 0.000 1.084 225 L CA 0.875 55.247 54.840 -0.781 0.000 0.766 225 L CB -0.049 41.457 42.059 -0.923 0.000 0.930 225 L HN 0.081 nan 8.230 nan 0.000 0.453 226 F N 0.712 120.397 119.950 -0.442 0.000 2.523 226 F HA 0.357 4.886 4.527 0.002 0.000 0.322 226 F C -2.221 173.462 175.800 -0.196 0.000 1.361 226 F CA -3.012 54.756 58.000 -0.387 0.000 1.151 226 F CB -0.195 38.387 39.000 -0.697 0.000 1.391 226 F HN -0.085 nan 8.300 nan 0.000 0.566 227 P HA 0.176 nan 4.420 nan 0.000 0.274 227 P C -0.382 176.987 177.300 0.115 0.000 1.237 227 P CA -0.220 62.952 63.100 0.119 0.000 0.793 227 P CB 1.278 33.052 31.700 0.123 0.000 0.977 228 N N -1.059 117.712 118.700 0.118 0.000 2.563 228 N HA 0.190 4.931 4.740 0.002 0.000 0.288 228 N C 0.759 176.315 175.510 0.076 0.000 1.246 228 N CA -0.740 52.363 53.050 0.089 0.000 0.946 228 N CB -0.007 38.526 38.487 0.075 0.000 1.213 228 N HN 0.314 nan 8.380 nan 0.000 0.578 229 S N -0.782 114.955 115.700 0.062 0.000 2.486 229 S HA 0.035 4.507 4.470 0.002 0.000 0.220 229 S C 1.466 176.095 174.600 0.048 0.000 1.011 229 S CA -0.390 57.842 58.200 0.054 0.000 0.921 229 S CB -0.579 62.652 63.200 0.052 0.000 0.785 229 S HN 0.481 nan 8.310 nan 0.000 0.517 230 L N 2.407 123.658 121.223 0.046 0.000 2.796 230 L HA -0.241 4.101 4.340 0.002 0.000 0.222 230 L C 0.815 177.707 176.870 0.038 0.000 1.185 230 L CA 1.679 56.538 54.840 0.031 0.000 0.805 230 L CB -2.166 39.871 42.059 -0.036 0.000 0.914 230 L HN 0.935 nan 8.230 nan 0.000 0.454 231 S N -2.447 113.275 115.700 0.037 0.000 3.336 231 S HA -0.230 4.242 4.470 0.002 0.000 0.857 231 S C 0.803 175.417 174.600 0.024 0.000 1.137 231 S CA 0.474 58.694 58.200 0.034 0.000 1.047 231 S CB -0.453 62.777 63.200 0.050 0.000 0.728 231 S HN 0.304 nan 8.310 nan 0.000 0.266 232 L N 4.757 125.988 121.223 0.014 0.000 1.963 232 L HA -0.105 4.236 4.340 0.002 0.000 0.220 232 L C 2.751 179.629 176.870 0.013 0.000 1.076 232 L CA 3.076 57.919 54.840 0.005 0.000 0.772 232 L CB -1.167 40.892 42.059 0.001 0.000 0.892 232 L HN 0.958 nan 8.230 nan 0.000 0.435 233 S N -0.703 115.011 115.700 0.023 0.000 2.400 233 S HA -0.198 4.273 4.470 0.002 0.000 0.232 233 S C 1.576 176.208 174.600 0.054 0.000 1.025 233 S CA 1.569 59.788 58.200 0.032 0.000 0.993 233 S CB -0.538 62.682 63.200 0.033 0.000 0.808 233 S HN 0.625 nan 8.310 nan 0.000 0.478 234 E N 0.723 120.965 120.200 0.070 0.000 2.435 234 E HA 0.071 4.422 4.350 0.002 0.000 0.195 234 E C 2.024 178.646 176.600 0.037 0.000 1.029 234 E CA 0.167 56.644 56.400 0.129 0.000 0.865 234 E CB -0.012 29.812 29.700 0.206 0.000 0.833 234 E HN 0.404 nan 8.360 nan 0.000 0.510 235 R N 0.789 121.288 120.500 -0.002 0.000 2.100 235 R HA -0.047 4.294 4.340 0.002 0.000 0.220 235 R C 2.683 178.966 176.300 -0.028 0.000 1.091 235 R CA 1.100 57.169 56.100 -0.050 0.000 0.986 235 R CB -0.305 29.978 30.300 -0.029 0.000 0.888 235 R HN 0.171 nan 8.270 nan 0.000 0.444 236 V N -0.901 119.014 119.914 0.002 0.000 2.594 236 V HA -0.087 4.035 4.120 0.002 0.000 0.253 236 V C 2.032 178.143 176.094 0.029 0.000 1.069 236 V CA 1.934 64.241 62.300 0.012 0.000 1.082 236 V CB -0.541 31.291 31.823 0.014 0.000 0.680 236 V HN 0.236 nan 8.190 nan 0.000 0.469 237 A N 0.353 123.208 122.820 0.058 0.000 2.066 237 A HA 0.079 4.400 4.320 0.002 0.000 0.218 237 A C 2.131 179.781 177.584 0.110 0.000 1.157 237 A CA 1.470 53.567 52.037 0.101 0.000 0.670 237 A CB -0.508 18.591 19.000 0.166 0.000 0.804 237 A HN 0.516 nan 8.150 nan 0.000 0.453 238 I N -0.264 120.325 120.570 0.032 0.000 2.163 238 I HA -0.242 3.929 4.170 0.002 0.000 0.243 238 I C 2.197 178.319 176.117 0.008 0.000 1.085 238 I CA 1.548 62.831 61.300 -0.030 0.000 1.347 238 I CB -1.075 36.833 38.000 -0.153 0.000 1.044 238 I HN 0.227 nan 8.210 nan 0.000 0.408 239 I N 0.589 121.163 120.570 0.007 0.000 2.439 239 I HA -0.174 3.997 4.170 0.002 0.000 0.251 239 I C 2.103 178.237 176.117 0.030 0.000 1.139 239 I CA 1.274 62.584 61.300 0.017 0.000 1.438 239 I CB -0.410 37.598 38.000 0.013 0.000 1.085 239 I HN 0.077 nan 8.210 nan 0.000 0.427 240 K N 0.544 120.963 120.400 0.031 0.000 2.444 240 K HA 0.224 4.545 4.320 0.002 0.000 0.193 240 K C 0.972 177.590 176.600 0.029 0.000 1.024 240 K CA 0.543 56.845 56.287 0.026 0.000 1.077 240 K CB -0.018 32.496 32.500 0.023 0.000 0.833 240 K HN 0.353 nan 8.250 nan 0.000 0.517 241 G N 2.337 111.165 108.800 0.047 0.000 2.295 241 G HA2 -0.278 3.683 3.960 0.002 0.000 0.287 241 G HA3 -0.278 3.683 3.960 0.002 0.000 0.287 241 G C 0.454 175.381 174.900 0.044 0.000 1.055 241 G CA 0.928 46.058 45.100 0.050 0.000 0.922 241 G HN 0.424 nan 8.290 nan 0.000 0.503 242 T N -3.843 110.754 114.554 0.072 0.000 3.130 242 T HA 0.331 4.683 4.350 0.002 0.000 0.288 242 T C 0.518 175.270 174.700 0.086 0.000 0.936 242 T CA 0.242 62.375 62.100 0.056 0.000 0.897 242 T CB 0.144 69.031 68.868 0.032 0.000 1.178 242 T HN 1.025 nan 8.240 nan 0.000 0.543 243 Y N 2.281 122.587 120.300 0.009 0.000 2.544 243 Y HA 0.450 5.001 4.550 0.002 0.000 0.330 243 Y C 1.195 177.104 175.900 0.015 0.000 1.136 243 Y CA -0.192 57.915 58.100 0.012 0.000 1.417 243 Y CB 1.041 39.509 38.460 0.013 0.000 1.229 243 Y HN 0.207 nan 8.280 nan 0.000 0.532 244 E N 5.743 125.596 120.200 -0.578 0.000 2.022 244 E HA 0.132 4.484 4.350 0.002 0.000 0.193 244 E C -1.746 174.537 176.600 -0.528 0.000 0.969 244 E CA 0.151 56.316 56.400 -0.393 0.000 0.834 244 E CB -0.396 29.153 29.700 -0.251 0.000 0.798 244 E HN 0.674 nan 8.360 nan 0.000 0.467 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 62.740 63.100 -0.601 0.000 0.800 245 P CB 0.000 31.425 31.700 -0.458 0.000 0.726