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 1gej_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.605 177.584 0.036 0.000 1.274 5 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 5 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 6 P HA 0.437 nan 4.420 nan 0.000 0.274 6 P C 0.039 177.477 177.300 0.229 0.000 1.237 6 P CA -0.018 63.180 63.100 0.163 0.000 0.793 6 P CB 0.956 32.783 31.700 0.213 0.000 0.977 7 S N 0.978 116.807 115.700 0.214 0.000 2.549 7 S HA 0.349 4.818 4.470 -0.003 0.000 0.279 7 S C -0.331 174.442 174.600 0.289 0.000 1.321 7 S CA 0.038 58.357 58.200 0.197 0.000 1.054 7 S CB -0.427 62.851 63.200 0.129 0.000 0.899 7 S HN 0.461 nan 8.310 nan 0.000 0.497 8 F N 3.723 123.666 119.950 -0.012 0.000 2.588 8 F HA 0.533 5.059 4.527 -0.003 0.000 0.310 8 F C -2.598 173.144 175.800 -0.096 0.000 1.082 8 F CA -2.276 55.604 58.000 -0.201 0.000 0.929 8 F CB 1.357 40.124 39.000 -0.388 0.000 1.254 8 F HN 0.350 nan 8.300 nan 0.000 0.455 9 P HA 0.100 nan 4.420 nan 0.000 0.268 9 P C -0.939 175.893 177.300 -0.781 0.000 1.208 9 P CA 0.175 62.261 63.100 -1.690 0.000 0.777 9 P CB 0.269 31.400 31.700 -0.948 0.000 0.875 10 F N -0.464 119.094 119.950 -0.652 0.000 2.370 10 F HA 0.305 4.830 4.527 -0.003 0.000 0.319 10 F C 1.326 176.964 175.800 -0.270 0.000 1.129 10 F CA -0.540 57.275 58.000 -0.308 0.000 1.109 10 F CB -0.032 38.784 39.000 -0.307 0.000 1.262 10 F HN 0.113 nan 8.300 nan 0.000 0.534 11 S N 1.015 116.726 115.700 0.019 0.000 2.541 11 S HA 0.430 4.898 4.470 -0.003 0.000 0.283 11 S C -0.018 174.544 174.600 -0.063 0.000 1.196 11 S CA -0.881 57.294 58.200 -0.042 0.000 1.062 11 S CB 0.824 63.999 63.200 -0.043 0.000 1.009 11 S HN 0.354 nan 8.310 nan 0.000 0.502 12 R N 1.280 121.744 120.500 -0.059 0.000 2.640 12 R HA 0.078 4.417 4.340 -0.003 0.000 0.270 12 R C 1.325 177.578 176.300 -0.079 0.000 1.024 12 R CA 0.106 56.167 56.100 -0.065 0.000 1.085 12 R CB 0.109 30.371 30.300 -0.063 0.000 0.963 12 R HN 0.776 nan 8.270 nan 0.000 0.426 13 A N 1.799 124.569 122.820 -0.084 0.000 2.019 13 A HA -0.113 4.205 4.320 -0.003 0.000 0.219 13 A C 0.743 178.283 177.584 -0.074 0.000 1.164 13 A CA 1.713 53.702 52.037 -0.080 0.000 0.644 13 A CB -0.134 18.823 19.000 -0.072 0.000 0.805 13 A HN 0.828 nan 8.150 nan 0.000 0.449 14 S N -5.442 110.203 115.700 -0.093 0.000 2.643 14 S HA 0.482 4.951 4.470 -0.003 0.000 0.266 14 S C 1.062 175.533 174.600 -0.216 0.000 1.130 14 S CA 0.260 58.391 58.200 -0.115 0.000 0.817 14 S CB 0.447 63.594 63.200 -0.089 0.000 1.107 14 S HN 1.110 nan 8.310 nan 0.000 0.471 15 G N 1.426 110.031 108.800 -0.325 0.000 2.681 15 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.220 15 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.220 15 G C -0.673 173.595 174.900 -1.054 0.000 1.210 15 G CA 1.820 46.435 45.100 -0.808 0.000 0.783 15 G HN 0.742 nan 8.290 nan 0.000 0.609 16 P HA 0.233 nan 4.420 nan 0.000 0.262 16 P C 0.013 177.307 177.300 -0.009 0.000 1.304 16 P CA 0.188 63.118 63.100 -0.283 0.000 0.859 16 P CB 0.497 32.188 31.700 -0.015 0.000 1.310 17 E N 1.119 121.261 120.200 -0.096 0.000 2.212 17 E HA 0.407 4.755 4.350 -0.003 0.000 0.270 17 E C -2.478 174.093 176.600 -0.048 0.000 0.956 17 E CA -2.509 53.854 56.400 -0.062 0.000 0.825 17 E CB 1.028 30.694 29.700 -0.057 0.000 1.167 17 E HN 0.085 nan 8.360 nan 0.000 0.400 18 P HA 0.207 nan 4.420 nan 0.000 0.277 18 P C -2.644 174.652 177.300 -0.008 0.000 1.271 18 P CA -1.767 61.358 63.100 0.042 0.000 0.795 18 P CB -0.349 31.424 31.700 0.121 0.000 1.101 19 P HA 0.005 nan 4.420 nan 0.000 0.266 19 P C 0.428 177.585 177.300 -0.238 0.000 1.195 19 P CA 0.405 63.374 63.100 -0.219 0.000 0.768 19 P CB 0.105 31.566 31.700 -0.398 0.000 0.838 20 A N 3.102 125.792 122.820 -0.217 0.000 2.067 20 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 20 A C 1.824 179.284 177.584 -0.208 0.000 1.158 20 A CA 1.392 53.330 52.037 -0.164 0.000 0.661 20 A CB -0.909 18.007 19.000 -0.141 0.000 0.801 20 A HN 0.511 nan 8.150 nan 0.000 0.452 21 E N -0.225 119.732 120.200 -0.405 0.000 2.085 21 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 21 E C 1.477 178.010 176.600 -0.112 0.000 0.994 21 E CA 1.496 57.627 56.400 -0.449 0.000 0.801 21 E CB -0.501 28.516 29.700 -1.139 0.000 0.743 21 E HN 0.780 nan 8.360 nan 0.000 0.453 22 F N 0.585 120.579 119.950 0.073 0.000 2.091 22 F HA -0.284 4.241 4.527 -0.003 0.000 0.299 22 F C 2.452 178.288 175.800 0.059 0.000 1.103 22 F CA 0.506 58.577 58.000 0.118 0.000 1.228 22 F CB -0.358 38.724 39.000 0.137 0.000 0.984 22 F HN 0.095 nan 8.300 nan 0.000 0.477 23 A N 0.256 123.204 122.820 0.213 0.000 1.902 23 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 23 A C 2.076 179.709 177.584 0.082 0.000 1.181 23 A CA 1.811 53.920 52.037 0.121 0.000 0.623 23 A CB -0.612 18.430 19.000 0.071 0.000 0.818 23 A HN 0.332 nan 8.150 nan 0.000 0.443 24 K N -0.459 119.973 120.400 0.053 0.000 2.057 24 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 24 K C 1.828 178.460 176.600 0.053 0.000 1.050 24 K CA 1.272 57.576 56.287 0.027 0.000 0.935 24 K CB -0.320 32.169 32.500 -0.018 0.000 0.715 24 K HN 0.462 nan 8.250 nan 0.000 0.439 25 L N 0.432 121.714 121.223 0.098 0.000 2.056 25 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 25 L C 2.458 179.391 176.870 0.105 0.000 1.078 25 L CA 1.125 56.039 54.840 0.123 0.000 0.749 25 L CB -0.305 41.884 42.059 0.215 0.000 0.901 25 L HN 0.133 nan 8.230 nan 0.000 0.433 26 R N -0.144 120.423 120.500 0.112 0.000 2.127 26 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 26 R C 2.285 178.615 176.300 0.050 0.000 1.134 26 R CA 1.402 57.548 56.100 0.076 0.000 0.975 26 R CB -0.344 30.002 30.300 0.078 0.000 0.865 26 R HN 0.371 nan 8.270 nan 0.000 0.447 27 A N -0.027 122.821 122.820 0.047 0.000 1.935 27 A HA -0.080 4.238 4.320 -0.003 0.000 0.214 27 A C 2.023 179.622 177.584 0.024 0.000 1.178 27 A CA 1.596 53.650 52.037 0.029 0.000 0.640 27 A CB -0.062 18.952 19.000 0.024 0.000 0.825 27 A HN 0.450 nan 8.150 nan 0.000 0.447 28 T N -5.454 109.119 114.554 0.031 0.000 2.955 28 T HA 0.215 4.563 4.350 -0.003 0.000 0.251 28 T C 0.225 174.946 174.700 0.035 0.000 1.002 28 T CA 0.519 62.635 62.100 0.026 0.000 0.970 28 T CB 0.085 68.965 68.868 0.020 0.000 1.091 28 T HN 0.198 nan 8.240 nan 0.000 0.495 29 N N 1.630 120.361 118.700 0.051 0.000 2.732 29 N HA 0.316 5.055 4.740 -0.003 0.000 0.230 29 N C -2.517 173.044 175.510 0.084 0.000 1.487 29 N CA -1.548 51.541 53.050 0.066 0.000 0.765 29 N CB 1.583 40.113 38.487 0.072 0.000 1.384 29 N HN -0.024 nan 8.380 nan 0.000 0.530 30 P HA -0.081 nan 4.420 nan 0.000 0.219 30 P C -0.137 177.206 177.300 0.072 0.000 1.146 30 P CA 0.899 64.036 63.100 0.062 0.000 0.808 30 P CB 0.602 32.318 31.700 0.028 0.000 0.779 31 V N 0.545 120.512 119.914 0.087 0.000 2.380 31 V HA 0.369 4.487 4.120 -0.003 0.000 0.286 31 V C 0.144 176.406 176.094 0.280 0.000 1.015 31 V CA -0.389 61.994 62.300 0.137 0.000 0.834 31 V CB 1.318 33.154 31.823 0.023 0.000 1.009 31 V HN 0.188 nan 8.190 nan 0.000 0.428 32 S N 3.760 119.648 115.700 0.313 0.000 2.618 32 S HA 0.686 5.154 4.470 -0.003 0.000 0.277 32 S C -1.121 173.504 174.600 0.042 0.000 1.138 32 S CA -1.040 57.304 58.200 0.241 0.000 0.844 32 S CB 2.148 65.428 63.200 0.133 0.000 1.127 32 S HN 0.542 nan 8.310 nan 0.000 0.474 33 Q N 0.635 120.276 119.800 -0.265 0.000 2.235 33 Q HA 0.635 4.973 4.340 -0.003 0.000 0.250 33 Q C -0.349 175.510 176.000 -0.235 0.000 0.909 33 Q CA -0.878 54.624 55.803 -0.501 0.000 0.910 33 Q CB 1.737 30.025 28.738 -0.751 0.000 1.223 33 Q HN 0.714 nan 8.270 nan 0.000 0.432 34 V N -1.132 118.643 119.914 -0.233 0.000 2.960 34 V HA 0.595 4.713 4.120 -0.003 0.000 0.315 34 V C -0.817 175.221 176.094 -0.093 0.000 1.087 34 V CA -1.163 61.077 62.300 -0.100 0.000 0.982 34 V CB 1.973 33.708 31.823 -0.147 0.000 1.039 34 V HN 0.647 nan 8.190 nan 0.000 0.437 35 K N 2.125 122.524 120.400 -0.001 0.000 2.213 35 K HA 0.639 4.957 4.320 -0.003 0.000 0.270 35 K C -0.853 175.777 176.600 0.049 0.000 1.002 35 K CA -0.665 55.617 56.287 -0.008 0.000 0.868 35 K CB 1.222 33.722 32.500 -0.001 0.000 1.093 35 K HN 0.767 nan 8.250 nan 0.000 0.454 36 L N 4.620 125.856 121.223 0.021 0.000 2.454 36 L HA 0.235 4.574 4.340 -0.003 0.000 0.256 36 L C 1.654 178.559 176.870 0.058 0.000 1.136 36 L CA -0.576 54.321 54.840 0.095 0.000 0.804 36 L CB 0.231 42.342 42.059 0.085 0.000 1.181 36 L HN 0.777 nan 8.230 nan 0.000 0.469 37 F N 0.348 120.309 119.950 0.019 0.000 2.192 37 F HA -0.249 4.276 4.527 -0.003 0.000 0.301 37 F C 1.644 177.450 175.800 0.010 0.000 1.079 37 F CA 1.262 59.269 58.000 0.011 0.000 1.303 37 F CB -0.573 38.431 39.000 0.008 0.000 1.024 37 F HN 0.631 nan 8.300 nan 0.000 0.494 38 D N -0.736 118.956 120.400 -1.180 0.000 2.340 38 D HA 0.207 4.846 4.640 -0.003 0.000 0.220 38 D C 1.874 177.951 176.300 -0.372 0.000 1.039 38 D CA 0.560 54.033 54.000 -0.877 0.000 0.866 38 D CB -0.052 40.147 40.800 -1.003 0.000 0.913 38 D HN 0.552 nan 8.370 nan 0.000 0.523 39 G N 0.200 108.851 108.800 -0.247 0.000 2.217 39 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.246 39 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.246 39 G C 0.490 175.315 174.900 -0.125 0.000 0.990 39 G CA 0.359 45.375 45.100 -0.140 0.000 0.627 39 G HN 0.823 nan 8.290 nan 0.000 0.522 40 S N 0.148 115.757 115.700 -0.151 0.000 2.593 40 S HA 0.726 5.194 4.470 -0.003 0.000 0.269 40 S C 0.404 174.938 174.600 -0.110 0.000 1.334 40 S CA -0.420 57.711 58.200 -0.116 0.000 1.015 40 S CB 1.630 64.767 63.200 -0.106 0.000 0.912 40 S HN 0.681 nan 8.310 nan 0.000 0.541 41 L N 1.087 122.233 121.223 -0.128 0.000 2.334 41 L HA 0.846 5.185 4.340 -0.003 0.000 0.270 41 L C 0.220 176.964 176.870 -0.211 0.000 1.018 41 L CA -0.805 53.924 54.840 -0.185 0.000 0.811 41 L CB 1.670 43.583 42.059 -0.243 0.000 1.271 41 L HN 0.989 nan 8.230 nan 0.000 0.443 42 A N 0.589 123.238 122.820 -0.285 0.000 2.606 42 A HA 0.615 4.934 4.320 -0.003 0.000 0.293 42 A C -2.300 175.070 177.584 -0.357 0.000 1.082 42 A CA -0.539 51.345 52.037 -0.256 0.000 0.685 42 A CB 0.833 19.729 19.000 -0.175 0.000 1.284 42 A HN 0.633 nan 8.150 nan 0.000 0.408 43 W N 0.689 121.911 121.300 -0.129 0.000 2.351 43 W HA 0.550 5.208 4.660 -0.003 0.000 0.311 43 W C -0.159 176.250 176.519 -0.183 0.000 1.168 43 W CA -0.020 57.252 57.345 -0.121 0.000 1.200 43 W CB 1.542 30.955 29.460 -0.079 0.000 1.221 43 W HN 0.545 nan 8.180 nan 0.000 0.519 44 L N 5.359 126.607 121.223 0.042 0.000 2.287 44 L HA 0.614 4.953 4.340 -0.003 0.000 0.287 44 L C -0.871 176.010 176.870 0.019 0.000 1.022 44 L CA -0.627 54.149 54.840 -0.106 0.000 0.814 44 L CB 0.953 42.868 42.059 -0.240 0.000 1.217 44 L HN 0.164 nan 8.230 nan 0.000 0.420 45 V N 4.618 124.516 119.914 -0.026 0.000 2.394 45 V HA 0.411 4.529 4.120 -0.003 0.000 0.282 45 V C 0.950 177.007 176.094 -0.062 0.000 1.031 45 V CA 0.327 62.620 62.300 -0.013 0.000 0.881 45 V CB 1.303 33.118 31.823 -0.013 0.000 0.982 45 V HN 0.945 nan 8.190 nan 0.000 0.451 46 T N 0.722 115.257 114.554 -0.032 0.000 2.975 46 T HA 0.278 4.627 4.350 -0.003 0.000 0.257 46 T C 0.531 175.204 174.700 -0.045 0.000 1.003 46 T CA -0.178 61.881 62.100 -0.068 0.000 0.932 46 T CB 0.249 69.137 68.868 0.034 0.000 1.087 46 T HN 0.413 nan 8.240 nan 0.000 0.512 47 K N 1.469 121.859 120.400 -0.017 0.000 2.143 47 K HA 0.248 4.567 4.320 -0.003 0.000 0.272 47 K C 0.788 177.393 176.600 0.009 0.000 1.001 47 K CA -0.706 55.586 56.287 0.008 0.000 0.915 47 K CB 1.068 33.572 32.500 0.007 0.000 1.047 47 K HN 0.112 nan 8.250 nan 0.000 0.458 48 H N 4.516 123.553 119.070 -0.055 0.000 2.289 48 H HA -0.223 4.332 4.556 -0.003 0.000 0.294 48 H C 1.636 176.901 175.328 -0.105 0.000 1.095 48 H CA 2.719 58.720 56.048 -0.077 0.000 1.256 48 H CB 0.437 30.145 29.762 -0.090 0.000 1.359 48 H HN 0.644 nan 8.280 nan 0.000 0.487 49 K N -0.037 120.418 120.400 0.092 0.000 2.063 49 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 49 K C 1.687 178.286 176.600 -0.001 0.000 1.048 49 K CA 1.937 58.247 56.287 0.038 0.000 0.928 49 K CB -0.089 32.424 32.500 0.023 0.000 0.713 49 K HN 0.187 nan 8.250 nan 0.000 0.442 50 D N 1.028 121.421 120.400 -0.012 0.000 2.149 50 D HA -0.078 4.560 4.640 -0.003 0.000 0.201 50 D C 2.160 178.483 176.300 0.039 0.000 0.972 50 D CA 0.938 54.948 54.000 0.017 0.000 0.835 50 D CB -0.131 40.654 40.800 -0.024 0.000 0.966 50 D HN 0.085 nan 8.370 nan 0.000 0.476 51 V N 0.692 120.567 119.914 -0.065 0.000 2.343 51 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 51 V C 2.656 178.680 176.094 -0.117 0.000 1.051 51 V CA 1.193 63.430 62.300 -0.104 0.000 1.036 51 V CB -0.443 31.268 31.823 -0.186 0.000 0.654 51 V HN 0.284 nan 8.190 nan 0.000 0.451 52 C N -0.597 118.563 119.300 -0.233 0.000 2.425 52 C HA -0.146 4.312 4.460 -0.003 0.000 0.277 52 C C 2.554 177.572 174.990 0.046 0.000 1.280 52 C CA 1.056 59.919 59.018 -0.260 0.000 1.744 52 C CB -1.183 26.249 27.740 -0.514 0.000 1.989 52 C HN 0.677 nan 8.230 nan 0.000 0.491 53 F N 1.565 121.486 119.950 -0.049 0.000 2.102 53 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 53 F C 2.208 178.012 175.800 0.006 0.000 1.105 53 F CA 1.777 59.774 58.000 -0.004 0.000 1.239 53 F CB -0.509 38.472 39.000 -0.032 0.000 0.991 53 F HN 0.021 nan 8.300 nan 0.000 0.474 54 V N 0.699 120.621 119.914 0.015 0.000 2.407 54 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 54 V C 2.736 178.766 176.094 -0.107 0.000 1.055 54 V CA 1.754 64.008 62.300 -0.076 0.000 1.049 54 V CB -1.575 30.260 31.823 0.020 0.000 0.662 54 V HN 0.504 nan 8.190 nan 0.000 0.455 55 A N 0.311 123.119 122.820 -0.020 0.000 2.067 55 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 55 A C 2.287 179.892 177.584 0.034 0.000 1.158 55 A CA 2.220 54.288 52.037 0.052 0.000 0.661 55 A CB -0.506 18.614 19.000 0.201 0.000 0.801 55 A HN 0.654 nan 8.150 nan 0.000 0.452 56 T N -4.453 110.083 114.554 -0.030 0.000 2.975 56 T HA 0.244 4.592 4.350 -0.003 0.000 0.257 56 T C 0.797 175.391 174.700 -0.177 0.000 1.003 56 T CA 0.576 62.642 62.100 -0.058 0.000 0.932 56 T CB -0.360 68.522 68.868 0.023 0.000 1.087 56 T HN 0.231 nan 8.240 nan 0.000 0.512 57 S N 1.685 117.158 115.700 -0.378 0.000 2.515 57 S HA 0.067 4.536 4.470 -0.003 0.000 0.285 57 S C 0.869 175.349 174.600 -0.200 0.000 1.265 57 S CA -0.308 57.629 58.200 -0.440 0.000 1.079 57 S CB 0.499 63.229 63.200 -0.784 0.000 0.877 57 S HN 0.451 nan 8.310 nan 0.000 0.493 58 E N 3.782 123.909 120.200 -0.122 0.000 2.478 58 E HA 0.002 4.351 4.350 -0.003 0.000 0.198 58 E C 1.233 177.810 176.600 -0.038 0.000 1.046 58 E CA 0.731 57.098 56.400 -0.055 0.000 0.870 58 E CB 0.085 29.768 29.700 -0.028 0.000 0.818 58 E HN 0.642 nan 8.360 nan 0.000 0.527 59 K N 0.080 120.448 120.400 -0.052 0.000 2.444 59 K HA 0.162 4.480 4.320 -0.003 0.000 0.193 59 K C -0.026 176.565 176.600 -0.015 0.000 1.024 59 K CA 0.152 56.429 56.287 -0.017 0.000 1.077 59 K CB 0.358 32.861 32.500 0.006 0.000 0.833 59 K HN 0.079 nan 8.250 nan 0.000 0.517 60 L N -0.113 121.086 121.223 -0.039 0.000 2.330 60 L HA 0.378 4.716 4.340 -0.003 0.000 0.271 60 L C -0.130 176.741 176.870 0.002 0.000 1.013 60 L CA -0.857 53.970 54.840 -0.020 0.000 0.816 60 L CB 1.883 43.909 42.059 -0.056 0.000 1.287 60 L HN -0.169 nan 8.230 nan 0.000 0.435 61 S N 0.150 115.871 115.700 0.036 0.000 2.542 61 S HA 0.396 4.864 4.470 -0.003 0.000 0.293 61 S C 0.151 174.810 174.600 0.097 0.000 1.089 61 S CA -0.681 57.551 58.200 0.055 0.000 0.961 61 S CB 1.881 65.119 63.200 0.063 0.000 1.062 61 S HN 0.670 nan 8.310 nan 0.000 0.483 62 K N 1.815 122.245 120.400 0.049 0.000 2.367 62 K HA 0.205 4.524 4.320 -0.003 0.000 0.194 62 K C -0.144 176.424 176.600 -0.054 0.000 1.027 62 K CA 0.147 56.462 56.287 0.047 0.000 1.075 62 K CB 0.401 32.804 32.500 -0.162 0.000 0.845 62 K HN 0.480 nan 8.250 nan 0.000 0.529 63 V N 2.585 122.475 119.914 -0.041 0.000 2.493 63 V HA -0.020 4.098 4.120 -0.003 0.000 0.292 63 V C 1.258 177.186 176.094 -0.276 0.000 1.016 63 V CA 0.502 62.730 62.300 -0.119 0.000 1.097 63 V CB 0.560 32.363 31.823 -0.032 0.000 0.947 63 V HN 0.253 nan 8.190 nan 0.000 0.479 64 R N 2.303 122.520 120.500 -0.472 0.000 2.307 64 R HA -0.037 4.301 4.340 -0.003 0.000 0.199 64 R C 1.799 177.956 176.300 -0.237 0.000 1.000 64 R CA 0.954 56.658 56.100 -0.660 0.000 1.023 64 R CB -0.149 29.738 30.300 -0.689 0.000 0.908 64 R HN 0.926 nan 8.270 nan 0.000 0.473 65 T N -2.032 112.448 114.554 -0.124 0.000 3.129 65 T HA 0.126 4.474 4.350 -0.003 0.000 0.251 65 T C 0.795 175.498 174.700 0.004 0.000 1.117 65 T CA -0.156 61.919 62.100 -0.042 0.000 1.034 65 T CB 0.124 68.974 68.868 -0.030 0.000 0.968 65 T HN 0.001 nan 8.240 nan 0.000 0.526 66 R N 2.181 122.695 120.500 0.023 0.000 2.298 66 R HA 0.279 4.617 4.340 -0.003 0.000 0.310 66 R C 0.178 176.540 176.300 0.103 0.000 1.068 66 R CA -0.344 55.797 56.100 0.067 0.000 0.957 66 R CB 0.698 31.053 30.300 0.091 0.000 1.003 66 R HN 0.444 nan 8.270 nan 0.000 0.454 67 Q N 0.795 120.643 119.800 0.079 0.000 2.330 67 Q HA 0.104 4.443 4.340 -0.003 0.000 0.279 67 Q C 0.711 176.769 176.000 0.097 0.000 1.024 67 Q CA 1.305 57.157 55.803 0.081 0.000 0.900 67 Q CB 0.646 29.416 28.738 0.053 0.000 1.221 67 Q HN 0.904 nan 8.270 nan 0.000 0.396 68 G N 3.390 112.252 108.800 0.102 0.000 2.238 68 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.217 68 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.217 68 G C -0.214 174.747 174.900 0.101 0.000 0.996 68 G CA -0.162 44.988 45.100 0.084 0.000 0.632 68 G HN 0.659 nan 8.290 nan 0.000 0.503 69 F N 4.735 124.703 119.950 0.030 0.000 2.602 69 F HA 0.454 4.980 4.527 -0.002 0.000 0.385 69 F C -1.207 174.620 175.800 0.044 0.000 1.063 69 F CA -1.134 56.885 58.000 0.032 0.000 1.233 69 F CB 0.765 39.781 39.000 0.026 0.000 1.067 69 F HN -0.001 nan 8.300 nan 0.000 0.564 70 P HA -0.002 nan 4.420 nan 0.000 0.249 70 P C -0.978 176.267 177.300 -0.093 0.000 1.737 70 P CA 0.083 63.010 63.100 -0.288 0.000 1.128 70 P CB 0.049 31.550 31.700 -0.333 0.000 1.942 71 E N 2.098 122.417 120.200 0.198 0.000 2.290 71 E HA 0.121 4.470 4.350 -0.003 0.000 0.277 71 E C 1.177 177.955 176.600 0.297 0.000 1.035 71 E CA -0.319 56.260 56.400 0.298 0.000 0.873 71 E CB 1.314 31.229 29.700 0.357 0.000 1.029 71 E HN 0.434 nan 8.360 nan 0.000 0.419 72 L N 1.178 122.498 121.223 0.161 0.000 2.567 72 L HA 0.053 4.391 4.340 -0.003 0.000 0.225 72 L C 0.930 177.701 176.870 -0.164 0.000 1.119 72 L CA 0.118 55.031 54.840 0.121 0.000 0.871 72 L CB -0.060 42.035 42.059 0.060 0.000 1.036 72 L HN 0.356 nan 8.230 nan 0.000 0.459 73 S N -2.242 113.161 115.700 -0.494 0.000 2.638 73 S HA 0.634 5.102 4.470 -0.003 0.000 0.274 73 S C 0.526 174.416 174.600 -1.185 0.000 1.157 73 S CA -0.211 57.393 58.200 -0.993 0.000 0.826 73 S CB 1.899 64.840 63.200 -0.431 0.000 1.139 73 S HN -0.064 nan 8.310 nan 0.000 0.474 74 A N 1.873 124.077 122.820 -1.026 0.000 1.877 74 A HA -0.019 4.299 4.320 -0.003 0.000 0.216 74 A C 2.373 179.866 177.584 -0.152 0.000 1.186 74 A CA 2.443 54.258 52.037 -0.371 0.000 0.620 74 A CB -1.729 17.196 19.000 -0.126 0.000 0.822 74 A HN 1.636 nan 8.150 nan 0.000 0.443 75 S N -0.312 115.292 115.700 -0.161 0.000 2.382 75 S HA -0.023 4.446 4.470 -0.003 0.000 0.228 75 S C 2.051 176.622 174.600 -0.048 0.000 1.027 75 S CA 1.389 59.544 58.200 -0.075 0.000 0.991 75 S CB -1.278 61.881 63.200 -0.069 0.000 0.823 75 S HN 0.726 nan 8.310 nan 0.000 0.469 76 G N 1.710 110.465 108.800 -0.076 0.000 2.440 76 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 76 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 76 G C 1.485 176.413 174.900 0.047 0.000 1.154 76 G CA 1.005 46.101 45.100 -0.007 0.000 0.767 76 G HN 0.573 nan 8.290 nan 0.000 0.552 77 K N -0.321 120.125 120.400 0.076 0.000 2.097 77 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 77 K C 2.667 179.311 176.600 0.073 0.000 1.049 77 K CA 1.293 57.658 56.287 0.131 0.000 0.933 77 K CB -0.079 32.557 32.500 0.227 0.000 0.717 77 K HN 0.338 nan 8.250 nan 0.000 0.442 78 Q N -0.670 119.159 119.800 0.048 0.000 2.079 78 Q HA -0.052 4.286 4.340 -0.003 0.000 0.200 78 Q C 1.919 177.930 176.000 0.018 0.000 0.974 78 Q CA 1.531 57.353 55.803 0.031 0.000 0.840 78 Q CB -0.028 28.723 28.738 0.022 0.000 0.898 78 Q HN 0.380 nan 8.270 nan 0.000 0.430 79 A N 0.475 123.302 122.820 0.013 0.000 2.019 79 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 79 A C 2.139 179.718 177.584 -0.008 0.000 1.164 79 A CA 1.328 53.369 52.037 0.006 0.000 0.644 79 A CB -0.666 18.340 19.000 0.009 0.000 0.805 79 A HN 0.400 nan 8.150 nan 0.000 0.449 80 A N -0.090 122.722 122.820 -0.012 0.000 2.178 80 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 80 A C 1.768 179.329 177.584 -0.038 0.000 1.157 80 A CA 1.436 53.444 52.037 -0.048 0.000 0.689 80 A CB -0.213 18.759 19.000 -0.047 0.000 0.787 80 A HN 0.400 nan 8.150 nan 0.000 0.465 81 K N 0.153 120.545 120.400 -0.013 0.000 2.400 81 K HA 0.286 4.604 4.320 -0.003 0.000 0.194 81 K C 0.876 177.471 176.600 -0.009 0.000 1.033 81 K CA 0.750 57.032 56.287 -0.008 0.000 1.021 81 K CB -0.820 31.682 32.500 0.004 0.000 0.808 81 K HN 0.401 nan 8.250 nan 0.000 0.505 82 A N 1.988 124.801 122.820 -0.011 0.000 2.287 82 A HA 0.197 4.516 4.320 -0.003 0.000 0.273 82 A C 0.106 177.685 177.584 -0.008 0.000 1.091 82 A CA -0.463 51.569 52.037 -0.007 0.000 0.817 82 A CB 0.323 19.321 19.000 -0.003 0.000 1.069 82 A HN 0.169 nan 8.150 nan 0.000 0.492 83 K N 1.116 121.515 120.400 -0.001 0.000 2.489 83 K HA 0.182 4.500 4.320 -0.003 0.000 0.278 83 K C -2.160 174.444 176.600 0.006 0.000 1.000 83 K CA -0.860 55.431 56.287 0.006 0.000 1.012 83 K CB 0.194 32.702 32.500 0.014 0.000 0.903 83 K HN 0.521 nan 8.250 nan 0.000 0.485 84 P HA 0.151 nan 4.420 nan 0.000 0.284 84 P C -0.888 176.430 177.300 0.031 0.000 1.258 84 P CA -0.520 62.583 63.100 0.004 0.000 0.824 84 P CB 1.373 33.070 31.700 -0.006 0.000 1.038 85 T N -1.881 112.677 114.554 0.006 0.000 2.937 85 T HA 0.357 4.705 4.350 -0.003 0.000 0.283 85 T C 1.218 175.941 174.700 0.039 0.000 1.012 85 T CA -0.644 61.462 62.100 0.011 0.000 0.997 85 T CB 0.207 69.016 68.868 -0.098 0.000 1.136 85 T HN 0.352 nan 8.240 nan 0.000 0.551 86 F N -0.190 119.822 119.950 0.103 0.000 2.287 86 F HA -0.026 4.500 4.527 -0.003 0.000 0.301 86 F C 2.056 178.036 175.800 0.299 0.000 1.069 86 F CA 0.719 58.828 58.000 0.182 0.000 1.372 86 F CB -1.280 37.770 39.000 0.085 0.000 1.056 86 F HN 0.306 nan 8.300 nan 0.000 0.523 87 V N 1.156 120.972 119.914 -0.163 0.000 2.594 87 V HA -0.203 3.916 4.120 -0.003 0.000 0.253 87 V C 1.004 177.144 176.094 0.076 0.000 1.069 87 V CA 2.395 64.696 62.300 0.002 0.000 1.082 87 V CB -0.542 31.165 31.823 -0.194 0.000 0.680 87 V HN 0.405 nan 8.190 nan 0.000 0.469 88 D N -0.196 120.228 120.400 0.039 0.000 2.501 88 D HA 0.301 4.940 4.640 -0.003 0.000 0.226 88 D C 0.236 176.562 176.300 0.044 0.000 1.198 88 D CA 0.128 54.115 54.000 -0.023 0.000 0.830 88 D CB 0.435 41.174 40.800 -0.102 0.000 1.014 88 D HN 0.434 nan 8.370 nan 0.000 0.496 89 M N 0.111 119.830 119.600 0.198 0.000 2.644 89 M HA 0.290 4.768 4.480 -0.003 0.000 0.316 89 M C -0.286 176.156 176.300 0.237 0.000 1.200 89 M CA -0.687 54.740 55.300 0.212 0.000 0.944 89 M CB 1.969 34.740 32.600 0.284 0.000 1.691 89 M HN -0.318 nan 8.290 nan 0.000 0.471 90 D N 0.984 121.487 120.400 0.172 0.000 2.392 90 D HA 0.537 5.175 4.640 -0.003 0.000 0.246 90 D C -2.467 173.928 176.300 0.157 0.000 1.013 90 D CA -1.340 52.749 54.000 0.148 0.000 0.993 90 D CB 1.142 41.994 40.800 0.087 0.000 1.219 90 D HN 0.158 nan 8.370 nan 0.000 0.538 91 P HA 0.170 nan 4.420 nan 0.000 0.272 91 P C -1.909 175.434 177.300 0.073 0.000 1.223 91 P CA -0.858 62.307 63.100 0.109 0.000 0.784 91 P CB 0.198 31.943 31.700 0.076 0.000 0.923 92 P HA 0.087 nan 4.420 nan 0.000 0.261 92 P C 0.737 178.087 177.300 0.084 0.000 1.268 92 P CA 0.557 63.691 63.100 0.056 0.000 0.833 92 P CB 0.382 32.092 31.700 0.017 0.000 1.231 93 E N -0.539 119.719 120.200 0.098 0.000 2.085 93 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 93 E C 2.075 178.787 176.600 0.187 0.000 0.994 93 E CA 1.041 57.523 56.400 0.136 0.000 0.801 93 E CB -0.992 28.782 29.700 0.124 0.000 0.743 93 E HN 0.475 nan 8.360 nan 0.000 0.453 94 H N -0.036 119.088 119.070 0.090 0.000 2.257 94 H HA -0.177 4.378 4.556 -0.003 0.000 0.292 94 H C 1.732 177.047 175.328 -0.021 0.000 1.075 94 H CA 1.887 57.974 56.048 0.065 0.000 1.212 94 H CB 0.018 29.773 29.762 -0.010 0.000 1.354 94 H HN 0.116 nan 8.280 nan 0.000 0.497 95 M N 0.119 119.546 119.600 -0.288 0.000 2.296 95 M HA -0.121 4.357 4.480 -0.003 0.000 0.265 95 M C 2.260 178.433 176.300 -0.212 0.000 1.064 95 M CA 1.304 56.378 55.300 -0.375 0.000 1.109 95 M CB -1.401 31.086 32.600 -0.189 0.000 1.396 95 M HN 0.454 nan 8.290 nan 0.000 0.430 96 H N 0.265 119.248 119.070 -0.144 0.000 2.352 96 H HA -0.180 4.374 4.556 -0.003 0.000 0.299 96 H C 2.153 177.416 175.328 -0.108 0.000 1.097 96 H CA 2.520 58.512 56.048 -0.093 0.000 1.311 96 H CB 0.049 29.789 29.762 -0.036 0.000 1.377 96 H HN 0.511 nan 8.280 nan 0.000 0.504 97 Q N -0.308 119.399 119.800 -0.156 0.000 2.165 97 Q HA -0.076 4.262 4.340 -0.003 0.000 0.197 97 Q C 2.573 178.353 176.000 -0.365 0.000 0.952 97 Q CA 0.675 56.371 55.803 -0.178 0.000 0.848 97 Q CB 0.031 28.819 28.738 0.084 0.000 0.931 97 Q HN 0.419 nan 8.270 nan 0.000 0.470 98 R N 0.377 120.474 120.500 -0.671 0.000 2.091 98 R HA -0.140 4.198 4.340 -0.003 0.000 0.238 98 R C 2.274 178.196 176.300 -0.630 0.000 1.136 98 R CA 1.920 57.316 56.100 -1.173 0.000 0.959 98 R CB -0.307 29.195 30.300 -1.329 0.000 0.856 98 R HN 0.337 nan 8.270 nan 0.000 0.437 99 S N -0.096 115.346 115.700 -0.431 0.000 2.469 99 S HA -0.153 4.315 4.470 -0.003 0.000 0.238 99 S C 1.894 176.370 174.600 -0.206 0.000 0.998 99 S CA 1.204 59.244 58.200 -0.268 0.000 0.957 99 S CB -0.229 62.847 63.200 -0.207 0.000 0.764 99 S HN 0.372 nan 8.310 nan 0.000 0.514 100 M N 1.163 120.623 119.600 -0.233 0.000 2.296 100 M HA 0.005 4.483 4.480 -0.003 0.000 0.265 100 M C 1.776 178.034 176.300 -0.069 0.000 1.064 100 M CA 1.312 56.524 55.300 -0.147 0.000 1.109 100 M CB -0.163 32.354 32.600 -0.139 0.000 1.396 100 M HN 0.499 nan 8.290 nan 0.000 0.430 101 V N -5.459 114.413 119.914 -0.070 0.000 3.432 101 V HA 0.187 4.305 4.120 -0.003 0.000 0.298 101 V C 1.322 177.526 176.094 0.182 0.000 1.464 101 V CA -0.034 62.311 62.300 0.076 0.000 1.046 101 V CB -0.265 31.658 31.823 0.167 0.000 0.887 101 V HN 0.245 nan 8.190 nan 0.000 0.441 102 E N 1.570 121.794 120.200 0.039 0.000 2.118 102 E HA -0.118 4.231 4.350 -0.003 0.000 0.195 102 E C -0.426 176.277 176.600 0.171 0.000 0.992 102 E CA 1.918 58.387 56.400 0.114 0.000 0.804 102 E CB -0.876 28.795 29.700 -0.048 0.000 0.741 102 E HN 0.555 nan 8.360 nan 0.000 0.458 103 P HA -0.206 nan 4.420 nan 0.000 0.218 103 P C 1.094 178.382 177.300 -0.021 0.000 1.154 103 P CA 1.741 64.849 63.100 0.013 0.000 0.872 103 P CB -0.107 31.583 31.700 -0.016 0.000 0.790 104 T N -1.975 112.525 114.554 -0.090 0.000 2.962 104 T HA -0.062 4.287 4.350 -0.003 0.000 0.270 104 T C 0.914 175.348 174.700 -0.445 0.000 1.088 104 T CA 1.050 62.947 62.100 -0.338 0.000 1.127 104 T CB -0.710 67.802 68.868 -0.593 0.000 0.883 104 T HN 0.107 nan 8.240 nan 0.000 0.493 105 F N 1.495 121.458 119.950 0.021 0.000 2.695 105 F HA 0.214 4.740 4.527 -0.003 0.000 0.303 105 F C 1.583 177.432 175.800 0.082 0.000 1.091 105 F CA -0.677 57.354 58.000 0.052 0.000 1.300 105 F CB -0.592 38.438 39.000 0.050 0.000 1.071 105 F HN 0.006 nan 8.300 nan 0.000 0.578 106 T N -1.817 112.827 114.554 0.151 0.000 2.855 106 T HA 0.055 4.403 4.350 -0.003 0.000 0.314 106 T C -1.616 173.062 174.700 -0.038 0.000 1.077 106 T CA -1.308 60.829 62.100 0.062 0.000 1.095 106 T CB 1.091 69.958 68.868 -0.002 0.000 0.987 106 T HN -0.153 nan 8.240 nan 0.000 0.546 107 P HA -0.096 nan 4.420 nan 0.000 0.216 107 P C 1.487 178.705 177.300 -0.137 0.000 1.150 107 P CA 1.208 64.107 63.100 -0.335 0.000 0.837 107 P CB 0.068 31.479 31.700 -0.482 0.000 0.786 108 E N 0.108 120.246 120.200 -0.103 0.000 2.051 108 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 108 E C 1.965 178.540 176.600 -0.043 0.000 0.991 108 E CA 1.557 57.920 56.400 -0.062 0.000 0.799 108 E CB -1.094 28.574 29.700 -0.054 0.000 0.748 108 E HN 0.059 nan 8.360 nan 0.000 0.449 109 A N 0.200 122.996 122.820 -0.041 0.000 1.902 109 A HA -0.130 4.189 4.320 -0.003 0.000 0.217 109 A C 2.495 180.063 177.584 -0.027 0.000 1.181 109 A CA 1.640 53.652 52.037 -0.041 0.000 0.623 109 A CB -0.772 18.193 19.000 -0.059 0.000 0.818 109 A HN 0.223 nan 8.150 nan 0.000 0.443 110 V N 0.139 120.049 119.914 -0.008 0.000 2.427 110 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 110 V C 2.431 178.539 176.094 0.023 0.000 1.051 110 V CA 2.203 64.518 62.300 0.025 0.000 1.048 110 V CB -0.626 31.240 31.823 0.072 0.000 0.666 110 V HN 0.520 nan 8.190 nan 0.000 0.456 111 K N 0.208 120.609 120.400 0.002 0.000 2.057 111 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 111 K C 1.918 178.525 176.600 0.012 0.000 1.049 111 K CA 1.548 57.837 56.287 0.004 0.000 0.931 111 K CB -0.265 32.227 32.500 -0.014 0.000 0.714 111 K HN 0.426 nan 8.250 nan 0.000 0.440 112 N N 0.833 119.536 118.700 0.004 0.000 2.459 112 N HA -0.057 4.681 4.740 -0.003 0.000 0.181 112 N C 1.532 177.060 175.510 0.029 0.000 1.046 112 N CA 0.676 53.730 53.050 0.008 0.000 0.904 112 N CB 0.075 38.557 38.487 -0.008 0.000 0.964 112 N HN 0.162 nan 8.380 nan 0.000 0.444 113 L N 0.371 121.619 121.223 0.042 0.000 2.509 113 L HA -0.010 4.329 4.340 -0.003 0.000 0.222 113 L C 2.216 179.163 176.870 0.128 0.000 1.123 113 L CA 0.204 55.103 54.840 0.098 0.000 0.856 113 L CB -0.017 42.101 42.059 0.098 0.000 0.985 113 L HN 0.019 nan 8.230 nan 0.000 0.456 114 Q N 1.342 121.187 119.800 0.076 0.000 2.096 114 Q HA -0.199 4.139 4.340 -0.003 0.000 0.208 114 Q C -0.697 175.335 176.000 0.053 0.000 0.993 114 Q CA 2.299 58.137 55.803 0.058 0.000 0.862 114 Q CB -1.259 27.503 28.738 0.041 0.000 0.915 114 Q HN 0.237 nan 8.270 nan 0.000 0.416 115 P HA -0.139 nan 4.420 nan 0.000 0.218 115 P C 0.748 178.094 177.300 0.077 0.000 1.149 115 P CA 1.214 64.348 63.100 0.057 0.000 0.817 115 P CB -0.316 31.419 31.700 0.058 0.000 0.785 116 Y N 0.381 120.691 120.300 0.017 0.000 2.220 116 Y HA -0.106 4.442 4.550 -0.003 0.000 0.291 116 Y C 1.992 177.915 175.900 0.038 0.000 1.129 116 Y CA 1.201 59.317 58.100 0.026 0.000 1.161 116 Y CB -1.018 37.455 38.460 0.022 0.000 0.997 116 Y HN -0.190 nan 8.280 nan 0.000 0.522 117 I N 0.264 120.699 120.570 -0.224 0.000 2.226 117 I HA -0.304 3.865 4.170 -0.003 0.000 0.245 117 I C 2.426 178.422 176.117 -0.202 0.000 1.100 117 I CA 1.745 62.877 61.300 -0.280 0.000 1.374 117 I CB -0.466 37.496 38.000 -0.063 0.000 1.057 117 I HN 0.268 nan 8.210 nan 0.000 0.413 118 Q N 1.776 121.516 119.800 -0.101 0.000 2.050 118 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 118 Q C 2.246 178.201 176.000 -0.074 0.000 0.980 118 Q CA 1.965 57.731 55.803 -0.062 0.000 0.840 118 Q CB -0.256 28.468 28.738 -0.023 0.000 0.898 118 Q HN 0.526 nan 8.270 nan 0.000 0.424 119 R N -1.319 119.134 120.500 -0.079 0.000 2.120 119 R HA -0.052 4.287 4.340 -0.003 0.000 0.234 119 R C 1.968 178.230 176.300 -0.064 0.000 1.123 119 R CA 1.741 57.811 56.100 -0.049 0.000 0.975 119 R CB -0.941 29.358 30.300 -0.002 0.000 0.866 119 R HN 0.103 nan 8.270 nan 0.000 0.446 120 T N 1.150 115.597 114.554 -0.178 0.000 2.708 120 T HA -0.071 4.278 4.350 -0.003 0.000 0.266 120 T C 1.996 176.664 174.700 -0.054 0.000 1.037 120 T CA 1.552 63.571 62.100 -0.136 0.000 1.146 120 T CB -0.177 68.492 68.868 -0.333 0.000 0.865 120 T HN 0.058 nan 8.240 nan 0.000 0.435 121 V N 1.918 121.791 119.914 -0.069 0.000 2.358 121 V HA -0.157 3.962 4.120 -0.003 0.000 0.246 121 V C 2.360 178.490 176.094 0.060 0.000 1.047 121 V CA 1.698 64.016 62.300 0.030 0.000 1.035 121 V CB -0.560 31.277 31.823 0.024 0.000 0.658 121 V HN 0.414 nan 8.190 nan 0.000 0.452 122 D N 0.136 120.532 120.400 -0.007 0.000 2.104 122 D HA -0.167 4.472 4.640 -0.003 0.000 0.194 122 D C 1.926 178.219 176.300 -0.012 0.000 0.994 122 D CA 1.533 55.512 54.000 -0.035 0.000 0.830 122 D CB -0.398 40.377 40.800 -0.042 0.000 0.959 122 D HN 0.403 nan 8.370 nan 0.000 0.452 123 D N 0.017 120.432 120.400 0.025 0.000 2.117 123 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 123 D C 2.098 178.448 176.300 0.084 0.000 0.987 123 D CA 0.294 54.331 54.000 0.062 0.000 0.829 123 D CB -0.206 40.660 40.800 0.109 0.000 0.961 123 D HN 0.085 nan 8.370 nan 0.000 0.460 124 L N 0.458 121.740 121.223 0.098 0.000 2.093 124 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 124 L C 2.353 179.298 176.870 0.125 0.000 1.085 124 L CA 1.056 55.971 54.840 0.123 0.000 0.755 124 L CB -0.921 41.212 42.059 0.123 0.000 0.904 124 L HN 0.090 nan 8.230 nan 0.000 0.435 125 L N -1.047 120.211 121.223 0.060 0.000 2.056 125 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 125 L C 2.503 179.346 176.870 -0.046 0.000 1.078 125 L CA 0.976 55.759 54.840 -0.095 0.000 0.749 125 L CB -0.357 41.522 42.059 -0.300 0.000 0.901 125 L HN 0.223 nan 8.230 nan 0.000 0.433 126 E N 0.463 120.636 120.200 -0.045 0.000 2.077 126 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 126 E C 2.136 178.765 176.600 0.049 0.000 0.989 126 E CA 1.556 57.947 56.400 -0.014 0.000 0.800 126 E CB -0.067 29.626 29.700 -0.011 0.000 0.746 126 E HN 0.379 nan 8.360 nan 0.000 0.452 127 Q N -0.638 119.200 119.800 0.063 0.000 2.084 127 Q HA -0.092 4.247 4.340 -0.003 0.000 0.202 127 Q C 2.235 178.283 176.000 0.079 0.000 0.978 127 Q CA 1.717 57.569 55.803 0.081 0.000 0.844 127 Q CB -0.181 28.615 28.738 0.097 0.000 0.898 127 Q HN 0.385 nan 8.270 nan 0.000 0.426 128 M N 0.334 119.971 119.600 0.063 0.000 2.229 128 M HA -0.177 4.302 4.480 -0.003 0.000 0.264 128 M C 2.063 178.389 176.300 0.043 0.000 1.063 128 M CA 1.267 56.576 55.300 0.014 0.000 1.114 128 M CB 0.061 32.599 32.600 -0.103 0.000 1.387 128 M HN -0.003 nan 8.290 nan 0.000 0.420 129 K N 0.340 120.835 120.400 0.157 0.000 1.991 129 K HA -0.212 4.106 4.320 -0.003 0.000 0.207 129 K C 1.947 178.688 176.600 0.235 0.000 1.045 129 K CA 1.820 58.282 56.287 0.292 0.000 0.937 129 K CB -0.422 32.255 32.500 0.296 0.000 0.720 129 K HN 0.601 nan 8.250 nan 0.000 0.438 130 Q N 0.652 120.540 119.800 0.146 0.000 2.170 130 Q HA -0.185 4.153 4.340 -0.003 0.000 0.203 130 Q C 1.949 178.013 176.000 0.107 0.000 0.976 130 Q CA 1.394 57.264 55.803 0.111 0.000 0.858 130 Q CB -0.246 28.540 28.738 0.080 0.000 0.907 130 Q HN 0.168 nan 8.270 nan 0.000 0.433 131 K N 1.206 121.674 120.400 0.114 0.000 2.211 131 K HA -0.057 4.261 4.320 -0.003 0.000 0.203 131 K C 0.790 177.456 176.600 0.109 0.000 1.050 131 K CA 0.954 57.299 56.287 0.097 0.000 0.945 131 K CB -0.524 32.031 32.500 0.092 0.000 0.732 131 K HN 0.424 nan 8.250 nan 0.000 0.451 132 G N 0.108 109.019 108.800 0.183 0.000 2.726 132 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.261 132 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.261 132 G C 0.274 175.178 174.900 0.006 0.000 1.352 132 G CA 0.037 45.227 45.100 0.151 0.000 0.906 132 G HN 0.621 nan 8.290 nan 0.000 0.566 133 C N -3.076 116.087 119.300 -0.229 0.000 3.359 133 C HA 0.838 5.297 4.460 -0.003 0.000 0.279 133 C C 1.973 176.824 174.990 -0.231 0.000 2.476 133 C CA 0.161 59.000 59.018 -0.298 0.000 1.566 133 C CB -0.253 27.110 27.740 -0.630 0.000 3.185 133 C HN 2.071 nan 8.230 nan 0.000 0.435 134 A N 1.823 124.557 122.820 -0.143 0.000 1.972 134 A HA -0.065 4.254 4.320 -0.003 0.000 0.219 134 A C 1.754 179.288 177.584 -0.084 0.000 1.169 134 A CA 1.692 53.667 52.037 -0.103 0.000 0.635 134 A CB -0.365 18.599 19.000 -0.060 0.000 0.810 134 A HN 0.690 nan 8.150 nan 0.000 0.446 135 N N -0.161 118.495 118.700 -0.073 0.000 2.276 135 N HA 0.335 5.073 4.740 -0.003 0.000 0.212 135 N C 0.518 175.989 175.510 -0.064 0.000 1.127 135 N CA 1.022 54.038 53.050 -0.056 0.000 0.834 135 N CB 0.653 39.118 38.487 -0.037 0.000 1.014 135 N HN 0.617 nan 8.380 nan 0.000 0.491 136 G N 1.038 109.783 108.800 -0.093 0.000 2.343 136 G HA2 -0.089 3.870 3.960 -0.003 0.000 0.465 136 G HA3 -0.089 3.870 3.960 -0.003 0.000 0.465 136 G C -3.199 171.628 174.900 -0.121 0.000 1.282 136 G CA -1.019 44.025 45.100 -0.094 0.000 0.996 136 G HN -0.084 nan 8.290 nan 0.000 0.521 137 P HA 0.501 nan 4.420 nan 0.000 0.274 137 P C 0.260 177.525 177.300 -0.059 0.000 1.237 137 P CA 0.022 63.061 63.100 -0.101 0.000 0.793 137 P CB 1.423 33.080 31.700 -0.071 0.000 0.977 138 V N -2.260 117.639 119.914 -0.025 0.000 3.019 138 V HA 0.537 4.656 4.120 -0.003 0.000 0.317 138 V C -0.362 175.741 176.094 0.015 0.000 1.094 138 V CA -1.039 61.270 62.300 0.015 0.000 1.000 138 V CB 1.660 33.526 31.823 0.072 0.000 1.060 138 V HN 0.373 nan 8.190 nan 0.000 0.443 139 D N 1.732 122.139 120.400 0.012 0.000 2.365 139 D HA 0.204 4.842 4.640 -0.003 0.000 0.237 139 D C 0.758 177.068 176.300 0.017 0.000 1.190 139 D CA -0.085 53.918 54.000 0.006 0.000 0.867 139 D CB 1.169 41.969 40.800 -0.001 0.000 1.050 139 D HN 0.731 nan 8.370 nan 0.000 0.491 140 L N 4.277 125.511 121.223 0.019 0.000 2.127 140 L HA -0.167 4.171 4.340 -0.003 0.000 0.211 140 L C 1.570 178.482 176.870 0.070 0.000 1.089 140 L CA 1.274 56.139 54.840 0.042 0.000 0.757 140 L CB 0.090 42.171 42.059 0.037 0.000 0.899 140 L HN 0.366 nan 8.230 nan 0.000 0.434 141 V N -0.075 119.856 119.914 0.030 0.000 2.244 141 V HA -0.299 3.820 4.120 -0.003 0.000 0.244 141 V C 2.581 178.670 176.094 -0.008 0.000 1.042 141 V CA 2.215 64.520 62.300 0.007 0.000 1.006 141 V CB -0.676 31.141 31.823 -0.011 0.000 0.641 141 V HN 0.480 nan 8.190 nan 0.000 0.446 142 K N -0.093 120.305 120.400 -0.004 0.000 2.032 142 K HA -0.209 4.109 4.320 -0.003 0.000 0.209 142 K C 2.025 178.622 176.600 -0.006 0.000 1.048 142 K CA 1.689 57.970 56.287 -0.009 0.000 0.927 142 K CB -0.068 32.431 32.500 -0.002 0.000 0.712 142 K HN 0.433 nan 8.250 nan 0.000 0.441 143 E N -1.134 119.079 120.200 0.022 0.000 2.435 143 E HA -0.082 4.266 4.350 -0.003 0.000 0.195 143 E C 1.093 177.755 176.600 0.103 0.000 1.029 143 E CA 0.654 57.079 56.400 0.041 0.000 0.865 143 E CB 0.191 29.915 29.700 0.041 0.000 0.833 143 E HN 0.326 nan 8.360 nan 0.000 0.510 144 F N -0.396 119.483 119.950 -0.118 0.000 1.890 144 F HA 0.338 4.864 4.527 -0.003 0.000 0.261 144 F C 1.887 177.602 175.800 -0.142 0.000 1.066 144 F CA 0.690 58.603 58.000 -0.144 0.000 1.235 144 F CB -0.509 38.409 39.000 -0.138 0.000 1.548 144 F HN -0.121 nan 8.300 nan 0.000 0.593 145 A N 0.922 123.643 122.820 -0.166 0.000 1.940 145 A HA -0.118 4.200 4.320 -0.003 0.000 0.219 145 A C 1.948 179.390 177.584 -0.236 0.000 1.176 145 A CA 2.103 53.995 52.037 -0.242 0.000 0.631 145 A CB -1.040 17.932 19.000 -0.048 0.000 0.814 145 A HN 0.503 nan 8.150 nan 0.000 0.446 146 L N 0.539 121.658 121.223 -0.174 0.000 2.049 146 L HA 0.038 4.376 4.340 -0.003 0.000 0.203 146 L C -0.724 176.020 176.870 -0.210 0.000 1.074 146 L CA 2.168 56.920 54.840 -0.147 0.000 0.749 146 L CB -1.091 40.915 42.059 -0.089 0.000 0.907 146 L HN 0.188 nan 8.230 nan 0.000 0.439 147 P HA -0.117 nan 4.420 nan 0.000 0.218 147 P C 1.998 178.951 177.300 -0.578 0.000 1.149 147 P CA 1.311 64.069 63.100 -0.571 0.000 0.817 147 P CB -0.009 31.195 31.700 -0.826 0.000 0.785 148 V N 2.661 122.270 119.914 -0.509 0.000 2.220 148 V HA -0.153 3.966 4.120 -0.003 0.000 0.246 148 V C 0.057 176.028 176.094 -0.206 0.000 1.049 148 V CA 3.268 65.316 62.300 -0.420 0.000 1.003 148 V CB -2.494 28.963 31.823 -0.610 0.000 0.634 148 V HN 0.199 nan 8.190 nan 0.000 0.444 149 P HA -0.073 nan 4.420 nan 0.000 0.217 149 P C 1.854 179.139 177.300 -0.026 0.000 1.151 149 P CA 1.636 64.694 63.100 -0.069 0.000 0.828 149 P CB -0.071 31.587 31.700 -0.071 0.000 0.788 150 S N -0.526 115.156 115.700 -0.029 0.000 2.348 150 S HA -0.169 4.299 4.470 -0.003 0.000 0.221 150 S C 2.081 176.857 174.600 0.292 0.000 1.033 150 S CA 1.191 59.421 58.200 0.050 0.000 1.010 150 S CB -1.456 61.822 63.200 0.131 0.000 0.891 150 S HN 0.261 nan 8.310 nan 0.000 0.442 151 Y N 1.124 121.474 120.300 0.083 0.000 2.224 151 Y HA -0.112 4.436 4.550 -0.003 0.000 0.289 151 Y C 2.322 178.340 175.900 0.196 0.000 1.146 151 Y CA 0.560 58.748 58.100 0.146 0.000 1.182 151 Y CB -0.326 38.184 38.460 0.083 0.000 0.983 151 Y HN 0.202 nan 8.280 nan 0.000 0.524 152 I N -0.750 120.005 120.570 0.308 0.000 2.163 152 I HA -0.306 3.862 4.170 -0.003 0.000 0.240 152 I C 2.302 178.565 176.117 0.244 0.000 1.081 152 I CA 1.077 62.564 61.300 0.311 0.000 1.353 152 I CB -0.266 37.845 38.000 0.185 0.000 1.054 152 I HN 0.201 nan 8.210 nan 0.000 0.407 153 I N 0.172 120.824 120.570 0.136 0.000 2.252 153 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 153 I C 2.298 178.479 176.117 0.107 0.000 1.102 153 I CA 1.706 63.055 61.300 0.082 0.000 1.385 153 I CB -0.506 37.478 38.000 -0.025 0.000 1.064 153 I HN 0.142 nan 8.210 nan 0.000 0.414 154 Y N 0.179 120.545 120.300 0.109 0.000 2.145 154 Y HA -0.300 4.249 4.550 -0.003 0.000 0.286 154 Y C 2.589 178.536 175.900 0.078 0.000 1.145 154 Y CA 1.751 59.898 58.100 0.078 0.000 1.148 154 Y CB -0.565 37.916 38.460 0.034 0.000 0.981 154 Y HN 0.130 nan 8.280 nan 0.000 0.507 155 T N 0.664 115.378 114.554 0.267 0.000 2.746 155 T HA -0.191 4.157 4.350 -0.003 0.000 0.267 155 T C 1.920 176.661 174.700 0.069 0.000 1.039 155 T CA 1.292 63.488 62.100 0.160 0.000 1.142 155 T CB -0.493 68.498 68.868 0.205 0.000 0.866 155 T HN 0.243 nan 8.240 nan 0.000 0.444 156 L N 0.320 121.583 121.223 0.067 0.000 2.083 156 L HA -0.043 4.295 4.340 -0.003 0.000 0.209 156 L C 2.441 179.332 176.870 0.035 0.000 1.083 156 L CA 1.099 55.935 54.840 -0.007 0.000 0.752 156 L CB -0.553 41.493 42.059 -0.021 0.000 0.899 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 L N -0.822 120.467 121.223 0.111 0.000 2.093 157 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 157 L C 1.612 178.556 176.870 0.123 0.000 1.085 157 L CA 1.300 56.224 54.840 0.140 0.000 0.755 157 L CB -0.396 41.788 42.059 0.208 0.000 0.904 157 L HN 0.529 nan 8.230 nan 0.000 0.435 158 G N -1.634 107.241 108.800 0.125 0.000 2.370 158 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.174 158 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.174 158 G C 0.060 175.032 174.900 0.120 0.000 1.002 158 G CA -0.301 44.857 45.100 0.097 0.000 0.730 158 G HN -0.022 nan 8.290 nan 0.000 0.497 159 V N 3.782 123.794 119.914 0.164 0.000 2.599 159 V HA 0.311 4.429 4.120 -0.003 0.000 0.300 159 V C -0.911 175.234 176.094 0.085 0.000 1.034 159 V CA -0.492 61.893 62.300 0.143 0.000 1.115 159 V CB 0.855 32.695 31.823 0.029 0.000 0.934 159 V HN 0.309 nan 8.190 nan 0.000 0.485 160 P HA 0.070 nan 4.420 nan 0.000 0.274 160 P C 0.707 178.045 177.300 0.063 0.000 1.231 160 P CA -0.337 62.815 63.100 0.087 0.000 0.790 160 P CB 0.715 32.466 31.700 0.085 0.000 0.951 161 F N 3.364 123.291 119.950 -0.038 0.000 2.087 161 F HA -0.289 4.236 4.527 -0.003 0.000 0.299 161 F C 1.706 177.445 175.800 -0.100 0.000 1.100 161 F CA 2.123 60.078 58.000 -0.075 0.000 1.226 161 F CB -0.886 38.091 39.000 -0.037 0.000 0.983 161 F HN 0.329 nan 8.300 nan 0.000 0.479 162 N N -0.247 118.467 118.700 0.023 0.000 2.520 162 N HA -0.137 4.601 4.740 -0.003 0.000 0.185 162 N C 0.637 176.057 175.510 -0.150 0.000 1.068 162 N CA 1.101 54.112 53.050 -0.065 0.000 0.911 162 N CB -0.114 38.404 38.487 0.052 0.000 0.961 162 N HN 0.314 nan 8.380 nan 0.000 0.446 163 D N -0.492 119.806 120.400 -0.169 0.000 2.379 163 D HA 0.108 4.746 4.640 -0.003 0.000 0.208 163 D C 1.687 177.793 176.300 -0.322 0.000 1.065 163 D CA -0.001 53.892 54.000 -0.179 0.000 0.848 163 D CB 0.196 40.931 40.800 -0.108 0.000 0.949 163 D HN 0.216 nan 8.370 nan 0.000 0.509 164 L N 0.817 121.768 121.223 -0.454 0.000 1.989 164 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 164 L C 2.476 179.125 176.870 -0.367 0.000 1.071 164 L CA 1.483 55.978 54.840 -0.574 0.000 0.749 164 L CB -0.319 41.129 42.059 -1.018 0.000 0.890 164 L HN 0.049 nan 8.230 nan 0.000 0.431 165 E N -0.455 119.573 120.200 -0.287 0.000 2.058 165 E HA -0.303 4.045 4.350 -0.003 0.000 0.194 165 E C 2.238 178.843 176.600 0.007 0.000 0.997 165 E CA 1.596 57.982 56.400 -0.023 0.000 0.801 165 E CB -0.264 29.434 29.700 -0.004 0.000 0.746 165 E HN 0.430 nan 8.360 nan 0.000 0.450 166 Y N 0.386 120.605 120.300 -0.135 0.000 2.163 166 Y HA -0.178 4.370 4.550 -0.003 0.000 0.288 166 Y C 1.886 177.704 175.900 -0.137 0.000 1.136 166 Y CA 1.223 59.255 58.100 -0.114 0.000 1.147 166 Y CB -0.229 38.155 38.460 -0.127 0.000 0.987 166 Y HN 0.119 nan 8.280 nan 0.000 0.509 167 L N -0.175 120.871 121.223 -0.295 0.000 2.141 167 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 167 L C 2.397 179.194 176.870 -0.122 0.000 1.094 167 L CA 2.105 56.679 54.840 -0.444 0.000 0.763 167 L CB -1.520 39.968 42.059 -0.952 0.000 0.908 167 L HN 0.248 nan 8.230 nan 0.000 0.437 168 T N -1.267 113.301 114.554 0.023 0.000 2.777 168 T HA -0.243 4.105 4.350 -0.003 0.000 0.266 168 T C 1.787 176.511 174.700 0.040 0.000 1.040 168 T CA 1.493 63.719 62.100 0.211 0.000 1.141 168 T CB -0.020 69.015 68.868 0.278 0.000 0.868 168 T HN 0.439 nan 8.240 nan 0.000 0.444 169 Q N 0.273 120.032 119.800 -0.069 0.000 2.079 169 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 169 Q C 2.275 178.179 176.000 -0.160 0.000 0.974 169 Q CA 1.117 56.852 55.803 -0.113 0.000 0.840 169 Q CB -0.041 28.612 28.738 -0.141 0.000 0.898 169 Q HN 0.340 nan 8.270 nan 0.000 0.430 170 Q N 0.694 120.321 119.800 -0.288 0.000 2.084 170 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 170 Q C 1.726 177.682 176.000 -0.074 0.000 0.978 170 Q CA 1.570 57.230 55.803 -0.238 0.000 0.844 170 Q CB -0.709 27.810 28.738 -0.365 0.000 0.898 170 Q HN 0.580 nan 8.270 nan 0.000 0.426 171 N N 0.150 118.844 118.700 -0.010 0.000 2.223 171 N HA -0.131 4.608 4.740 -0.003 0.000 0.185 171 N C 1.607 177.109 175.510 -0.013 0.000 1.016 171 N CA 1.062 54.129 53.050 0.027 0.000 0.863 171 N CB 0.157 38.679 38.487 0.058 0.000 0.983 171 N HN 0.187 nan 8.380 nan 0.000 0.429 172 A N 1.253 124.060 122.820 -0.022 0.000 1.930 172 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 172 A C 2.151 179.719 177.584 -0.027 0.000 1.175 172 A CA 0.690 52.709 52.037 -0.029 0.000 0.627 172 A CB -0.513 18.469 19.000 -0.029 0.000 0.815 172 A HN 0.342 nan 8.150 nan 0.000 0.443 173 I N -0.754 119.797 120.570 -0.031 0.000 2.361 173 I HA -0.266 3.902 4.170 -0.003 0.000 0.251 173 I C 2.664 178.776 176.117 -0.009 0.000 1.133 173 I CA 1.021 62.308 61.300 -0.023 0.000 1.413 173 I CB -0.262 37.720 38.000 -0.030 0.000 1.073 173 I HN 0.299 nan 8.210 nan 0.000 0.424 174 R N 0.174 120.673 120.500 -0.002 0.000 2.091 174 R HA -0.170 4.169 4.340 -0.003 0.000 0.238 174 R C 2.003 178.301 176.300 -0.002 0.000 1.136 174 R CA 2.102 58.210 56.100 0.013 0.000 0.959 174 R CB -0.505 29.810 30.300 0.024 0.000 0.856 174 R HN 0.483 nan 8.270 nan 0.000 0.437 175 T N -2.463 112.082 114.554 -0.015 0.000 3.044 175 T HA 0.158 4.506 4.350 -0.003 0.000 0.260 175 T C 0.319 175.007 174.700 -0.019 0.000 1.019 175 T CA -0.563 61.525 62.100 -0.020 0.000 0.921 175 T CB 0.048 68.897 68.868 -0.031 0.000 1.053 175 T HN -0.077 nan 8.240 nan 0.000 0.533 176 N N 2.138 120.828 118.700 -0.017 0.000 2.483 176 N HA 0.254 4.993 4.740 -0.003 0.000 0.264 176 N C 1.532 177.035 175.510 -0.012 0.000 1.197 176 N CA 0.383 53.423 53.050 -0.015 0.000 0.927 176 N CB 1.146 39.625 38.487 -0.015 0.000 1.065 176 N HN 0.414 nan 8.380 nan 0.000 0.461 177 G N 0.898 109.691 108.800 -0.012 0.000 2.470 177 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.220 177 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.220 177 G C 1.395 176.290 174.900 -0.008 0.000 1.121 177 G CA 1.061 46.155 45.100 -0.010 0.000 0.766 177 G HN 0.603 nan 8.290 nan 0.000 0.553 178 S N 0.114 115.810 115.700 -0.008 0.000 2.436 178 S HA 0.110 4.578 4.470 -0.003 0.000 0.228 178 S C 1.356 175.953 174.600 -0.005 0.000 1.014 178 S CA 0.416 58.612 58.200 -0.006 0.000 0.950 178 S CB -0.141 63.056 63.200 -0.005 0.000 0.784 178 S HN 0.126 nan 8.310 nan 0.000 0.504 179 S N 3.038 118.734 115.700 -0.005 0.000 2.558 179 S HA 0.300 4.768 4.470 -0.003 0.000 0.288 179 S C 0.693 175.292 174.600 -0.002 0.000 1.318 179 S CA 0.073 58.271 58.200 -0.003 0.000 1.056 179 S CB 0.554 63.752 63.200 -0.004 0.000 0.853 179 S HN 0.753 nan 8.310 nan 0.000 0.505 180 T N -0.207 114.347 114.554 0.000 0.000 2.816 180 T HA 0.540 4.888 4.350 -0.003 0.000 0.282 180 T C 1.436 176.137 174.700 0.002 0.000 0.993 180 T CA -0.445 61.655 62.100 0.001 0.000 0.994 180 T CB 0.853 69.723 68.868 0.003 0.000 1.025 180 T HN 0.547 nan 8.240 nan 0.000 0.529 181 A N 0.782 123.603 122.820 0.001 0.000 1.940 181 A HA -0.074 4.245 4.320 -0.003 0.000 0.219 181 A C 2.590 180.177 177.584 0.006 0.000 1.176 181 A CA 1.106 53.144 52.037 0.002 0.000 0.631 181 A CB -0.716 18.284 19.000 -0.001 0.000 0.814 181 A HN 0.853 nan 8.150 nan 0.000 0.446 182 R N -0.461 120.043 120.500 0.007 0.000 2.073 182 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 182 R C 2.107 178.414 176.300 0.012 0.000 1.134 182 R CA 1.725 57.831 56.100 0.010 0.000 0.952 182 R CB -0.348 29.958 30.300 0.009 0.000 0.850 182 R HN 0.722 nan 8.270 nan 0.000 0.433 183 E N 0.161 120.368 120.200 0.011 0.000 2.077 183 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 183 E C 1.987 178.595 176.600 0.014 0.000 0.989 183 E CA 1.193 57.600 56.400 0.012 0.000 0.800 183 E CB -0.112 29.593 29.700 0.009 0.000 0.746 183 E HN 0.325 nan 8.360 nan 0.000 0.452 184 A N 1.391 124.218 122.820 0.012 0.000 1.877 184 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 184 A C 2.363 179.965 177.584 0.029 0.000 1.186 184 A CA 2.054 54.101 52.037 0.017 0.000 0.620 184 A CB -0.649 18.358 19.000 0.011 0.000 0.822 184 A HN 0.331 nan 8.150 nan 0.000 0.443 185 S N 0.259 115.974 115.700 0.024 0.000 2.383 185 S HA 0.085 4.553 4.470 -0.003 0.000 0.227 185 S C 2.135 176.751 174.600 0.027 0.000 1.026 185 S CA 1.166 59.383 58.200 0.027 0.000 0.981 185 S CB -0.731 62.479 63.200 0.017 0.000 0.818 185 S HN 0.867 nan 8.310 nan 0.000 0.472 186 A N 2.405 125.240 122.820 0.025 0.000 1.908 186 A HA 0.193 4.511 4.320 -0.003 0.000 0.218 186 A C 2.536 180.143 177.584 0.037 0.000 1.181 186 A CA 1.915 53.969 52.037 0.028 0.000 0.627 186 A CB -1.500 17.517 19.000 0.028 0.000 0.818 186 A HN 0.804 nan 8.150 nan 0.000 0.445 187 A N -0.058 122.784 122.820 0.037 0.000 1.902 187 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 187 A C 1.954 179.584 177.584 0.077 0.000 1.181 187 A CA 2.079 54.139 52.037 0.040 0.000 0.623 187 A CB -0.815 18.196 19.000 0.019 0.000 0.818 187 A HN 0.657 nan 8.150 nan 0.000 0.443 188 N N -0.927 117.827 118.700 0.090 0.000 2.043 188 N HA -0.240 4.499 4.740 -0.003 0.000 0.193 188 N C 1.960 177.488 175.510 0.030 0.000 1.037 188 N CA 1.900 55.034 53.050 0.139 0.000 0.851 188 N CB -0.225 38.337 38.487 0.126 0.000 1.027 188 N HN 0.391 nan 8.380 nan 0.000 0.422 189 Q N 0.968 120.765 119.800 -0.005 0.000 2.170 189 Q HA -0.132 4.206 4.340 -0.003 0.000 0.203 189 Q C 1.749 177.747 176.000 -0.005 0.000 0.976 189 Q CA 1.544 57.321 55.803 -0.043 0.000 0.858 189 Q CB -0.330 28.396 28.738 -0.020 0.000 0.907 189 Q HN 0.570 nan 8.270 nan 0.000 0.433 190 E N -0.706 119.521 120.200 0.045 0.000 2.072 190 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 190 E C 1.822 178.499 176.600 0.129 0.000 0.985 190 E CA 1.018 57.471 56.400 0.089 0.000 0.801 190 E CB -0.136 29.626 29.700 0.103 0.000 0.750 190 E HN 0.447 nan 8.360 nan 0.000 0.452 191 L N 0.533 121.837 121.223 0.136 0.000 2.093 191 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 191 L C 2.581 179.565 176.870 0.191 0.000 1.085 191 L CA 0.709 55.679 54.840 0.218 0.000 0.755 191 L CB -0.296 41.977 42.059 0.357 0.000 0.904 191 L HN 0.247 nan 8.230 nan 0.000 0.435 192 L N -0.540 120.670 121.223 -0.021 0.000 2.083 192 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 192 L C 2.187 179.052 176.870 -0.009 0.000 1.083 192 L CA 1.031 55.780 54.840 -0.152 0.000 0.752 192 L CB -0.517 41.323 42.059 -0.366 0.000 0.899 192 L HN 0.252 nan 8.230 nan 0.000 0.433 193 D N -0.980 119.438 120.400 0.030 0.000 2.117 193 D HA -0.236 4.402 4.640 -0.003 0.000 0.197 193 D C 1.892 178.242 176.300 0.084 0.000 0.987 193 D CA 1.223 55.249 54.000 0.045 0.000 0.829 193 D CB -0.189 40.643 40.800 0.053 0.000 0.961 193 D HN 0.296 nan 8.370 nan 0.000 0.460 194 Y N 1.108 121.428 120.300 0.033 0.000 2.181 194 Y HA -0.134 4.414 4.550 -0.003 0.000 0.288 194 Y C 2.135 178.064 175.900 0.050 0.000 1.146 194 Y CA 1.299 59.426 58.100 0.044 0.000 1.164 194 Y CB -0.202 38.297 38.460 0.063 0.000 0.982 194 Y HN -0.080 nan 8.280 nan 0.000 0.515 195 L N -0.469 120.910 121.223 0.260 0.000 2.141 195 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 195 L C 2.747 179.644 176.870 0.044 0.000 1.094 195 L CA 0.902 55.853 54.840 0.186 0.000 0.763 195 L CB -0.886 41.317 42.059 0.240 0.000 0.908 195 L HN 0.337 nan 8.230 nan 0.000 0.437 196 A N 0.351 123.180 122.820 0.015 0.000 1.902 196 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 196 A C 2.142 179.694 177.584 -0.052 0.000 1.181 196 A CA 1.402 53.431 52.037 -0.014 0.000 0.623 196 A CB -0.424 18.565 19.000 -0.017 0.000 0.818 196 A HN 0.247 nan 8.150 nan 0.000 0.443 197 I N -0.205 120.300 120.570 -0.109 0.000 2.252 197 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 197 I C 2.472 178.493 176.117 -0.161 0.000 1.102 197 I CA 0.905 62.113 61.300 -0.154 0.000 1.385 197 I CB -1.310 36.544 38.000 -0.243 0.000 1.064 197 I HN 0.298 nan 8.210 nan 0.000 0.414 198 L N -0.180 120.924 121.223 -0.199 0.000 2.046 198 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 198 L C 2.628 179.471 176.870 -0.046 0.000 1.077 198 L CA 1.060 55.825 54.840 -0.125 0.000 0.747 198 L CB -0.249 41.773 42.059 -0.063 0.000 0.896 198 L HN 0.036 nan 8.230 nan 0.000 0.432 199 V N -0.381 119.520 119.914 -0.022 0.000 2.295 199 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 199 V C 2.509 178.594 176.094 -0.014 0.000 1.049 199 V CA 1.646 63.945 62.300 -0.001 0.000 1.024 199 V CB -0.456 31.375 31.823 0.013 0.000 0.648 199 V HN 0.448 nan 8.190 nan 0.000 0.447 200 E N -0.150 120.033 120.200 -0.028 0.000 2.058 200 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 200 E C 2.239 178.821 176.600 -0.029 0.000 0.997 200 E CA 1.525 57.908 56.400 -0.027 0.000 0.801 200 E CB -0.318 29.361 29.700 -0.036 0.000 0.746 200 E HN 0.683 nan 8.360 nan 0.000 0.450 201 Q N 0.053 119.828 119.800 -0.041 0.000 2.050 201 Q HA -0.104 4.235 4.340 -0.003 0.000 0.202 201 Q C 2.176 178.162 176.000 -0.023 0.000 0.980 201 Q CA 0.967 56.748 55.803 -0.038 0.000 0.840 201 Q CB -0.010 28.696 28.738 -0.054 0.000 0.898 201 Q HN 0.043 nan 8.270 nan 0.000 0.424 202 R N 0.442 120.932 120.500 -0.017 0.000 2.189 202 R HA -0.027 4.311 4.340 -0.003 0.000 0.223 202 R C 2.092 178.389 176.300 -0.005 0.000 1.092 202 R CA 0.678 56.774 56.100 -0.007 0.000 0.989 202 R CB -0.533 29.769 30.300 0.003 0.000 0.876 202 R HN 0.332 nan 8.270 nan 0.000 0.457 203 L N -0.101 121.118 121.223 -0.006 0.000 2.156 203 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 203 L C 2.148 179.014 176.870 -0.006 0.000 1.095 203 L CA 0.769 55.606 54.840 -0.004 0.000 0.770 203 L CB -0.142 41.915 42.059 -0.004 0.000 0.914 203 L HN -0.076 nan 8.230 nan 0.000 0.439 204 V N -1.372 118.536 119.914 -0.010 0.000 2.331 204 V HA -0.072 4.046 4.120 -0.003 0.000 0.242 204 V C 0.713 176.801 176.094 -0.009 0.000 1.034 204 V CA 0.982 63.276 62.300 -0.010 0.000 1.027 204 V CB -0.036 31.779 31.823 -0.013 0.000 0.667 204 V HN 0.208 nan 8.190 nan 0.000 0.457 205 E N 1.028 121.222 120.200 -0.010 0.000 2.593 205 E HA 0.309 4.657 4.350 -0.003 0.000 0.232 205 E C -2.706 173.889 176.600 -0.008 0.000 1.026 205 E CA -2.985 53.409 56.400 -0.009 0.000 0.772 205 E CB 0.999 30.693 29.700 -0.010 0.000 1.310 205 E HN 0.252 nan 8.360 nan 0.000 0.413 206 P HA 0.085 nan 4.420 nan 0.000 0.269 206 P C -0.345 176.951 177.300 -0.007 0.000 1.209 206 P CA -0.160 62.937 63.100 -0.005 0.000 0.776 206 P CB 1.137 32.834 31.700 -0.005 0.000 0.876 207 K N 0.854 121.251 120.400 -0.006 0.000 2.208 207 K HA 0.316 4.634 4.320 -0.003 0.000 0.240 207 K C -0.231 176.361 176.600 -0.014 0.000 1.088 207 K CA -0.668 55.614 56.287 -0.009 0.000 0.902 207 K CB 0.403 32.900 32.500 -0.005 0.000 1.355 207 K HN 0.367 nan 8.250 nan 0.000 0.526 208 D N 2.360 122.747 120.400 -0.021 0.000 2.564 208 D HA 0.145 4.784 4.640 -0.003 0.000 0.226 208 D C -1.186 175.091 176.300 -0.038 0.000 1.149 208 D CA 0.036 54.016 54.000 -0.033 0.000 0.994 208 D CB -0.164 40.610 40.800 -0.044 0.000 1.029 208 D HN 0.412 nan 8.370 nan 0.000 0.517 209 D N -0.575 119.811 120.400 -0.024 0.000 2.615 209 D HA 0.181 4.820 4.640 -0.003 0.000 0.267 209 D C 1.396 177.695 176.300 -0.002 0.000 1.236 209 D CA -0.694 53.296 54.000 -0.017 0.000 0.839 209 D CB 0.607 41.413 40.800 0.010 0.000 1.380 209 D HN -0.042 nan 8.370 nan 0.000 0.433 210 I N -0.053 120.525 120.570 0.013 0.000 2.163 210 I HA -0.204 3.964 4.170 -0.003 0.000 0.243 210 I C 2.094 178.245 176.117 0.056 0.000 1.085 210 I CA 1.045 62.369 61.300 0.039 0.000 1.347 210 I CB -0.341 37.709 38.000 0.083 0.000 1.044 210 I HN 0.406 nan 8.210 nan 0.000 0.408 211 I N 0.239 120.850 120.570 0.069 0.000 2.208 211 I HA -0.310 3.859 4.170 -0.003 0.000 0.245 211 I C 2.638 178.780 176.117 0.041 0.000 1.097 211 I CA 1.385 62.726 61.300 0.068 0.000 1.363 211 I CB -0.273 37.774 38.000 0.078 0.000 1.051 211 I HN 0.167 nan 8.210 nan 0.000 0.413 212 S N 0.366 116.083 115.700 0.027 0.000 2.368 212 S HA -0.196 4.272 4.470 -0.003 0.000 0.225 212 S C 1.943 176.548 174.600 0.010 0.000 1.030 212 S CA 1.305 59.513 58.200 0.013 0.000 0.999 212 S CB -0.169 63.033 63.200 0.004 0.000 0.844 212 S HN 0.348 nan 8.310 nan 0.000 0.459 213 K N 0.973 121.378 120.400 0.009 0.000 2.063 213 K HA 0.005 4.323 4.320 -0.003 0.000 0.208 213 K C 1.978 178.583 176.600 0.008 0.000 1.048 213 K CA 0.995 57.284 56.287 0.003 0.000 0.928 213 K CB -0.309 32.191 32.500 -0.000 0.000 0.713 213 K HN 0.262 nan 8.250 nan 0.000 0.442 214 L N 0.240 121.476 121.223 0.022 0.000 2.046 214 L HA -0.267 4.071 4.340 -0.003 0.000 0.208 214 L C 2.518 179.399 176.870 0.019 0.000 1.077 214 L CA 1.002 55.857 54.840 0.025 0.000 0.747 214 L CB -0.446 41.642 42.059 0.048 0.000 0.896 214 L HN 0.355 nan 8.230 nan 0.000 0.432 215 C N -0.806 118.506 119.300 0.019 0.000 2.436 215 C HA -0.163 4.295 4.460 -0.003 0.000 0.277 215 C C 2.944 177.938 174.990 0.007 0.000 1.241 215 C CA 1.476 60.502 59.018 0.014 0.000 1.721 215 C CB -0.839 26.909 27.740 0.012 0.000 2.043 215 C HN 0.525 nan 8.230 nan 0.000 0.472 216 T N 0.677 115.234 114.554 0.004 0.000 2.770 216 T HA -0.128 4.220 4.350 -0.003 0.000 0.263 216 T C 1.577 176.276 174.700 -0.002 0.000 1.039 216 T CA 1.460 63.560 62.100 -0.000 0.000 1.142 216 T CB -0.280 68.586 68.868 -0.003 0.000 0.868 216 T HN 0.662 nan 8.240 nan 0.000 0.435 217 E N 0.343 120.540 120.200 -0.004 0.000 2.299 217 E HA 0.008 4.357 4.350 -0.003 0.000 0.193 217 E C 2.225 178.819 176.600 -0.009 0.000 0.998 217 E CA 0.561 56.956 56.400 -0.009 0.000 0.851 217 E CB 0.175 29.866 29.700 -0.016 0.000 0.795 217 E HN 0.355 nan 8.360 nan 0.000 0.492 218 Q N -0.507 119.291 119.800 -0.004 0.000 2.534 218 Q HA 0.100 4.438 4.340 -0.003 0.000 0.252 218 Q C 2.349 178.356 176.000 0.012 0.000 0.850 218 Q CA 0.398 56.200 55.803 -0.001 0.000 0.974 218 Q CB 0.210 28.942 28.738 -0.010 0.000 1.205 218 Q HN 0.120 nan 8.270 nan 0.000 0.593 219 V N 2.304 122.226 119.914 0.014 0.000 2.283 219 V HA -0.179 3.940 4.120 -0.003 0.000 0.243 219 V C 2.272 178.373 176.094 0.013 0.000 1.039 219 V CA 1.737 64.047 62.300 0.016 0.000 1.016 219 V CB -0.452 31.381 31.823 0.017 0.000 0.650 219 V HN 0.265 nan 8.190 nan 0.000 0.449 220 K N 0.209 120.615 120.400 0.009 0.000 2.032 220 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 220 K C 0.053 176.658 176.600 0.008 0.000 1.048 220 K CA 1.952 58.243 56.287 0.007 0.000 0.927 220 K CB -1.427 31.075 32.500 0.004 0.000 0.712 220 K HN 0.462 nan 8.250 nan 0.000 0.441 221 P HA -0.003 nan 4.420 nan 0.000 0.234 221 P C 0.368 177.678 177.300 0.016 0.000 1.167 221 P CA 1.116 64.223 63.100 0.011 0.000 0.763 221 P CB 0.195 31.902 31.700 0.011 0.000 0.835 222 G N -0.461 108.350 108.800 0.019 0.000 2.132 222 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.234 222 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.234 222 G C 0.993 175.914 174.900 0.034 0.000 0.989 222 G CA 0.185 45.298 45.100 0.023 0.000 0.676 222 G HN 0.221 nan 8.290 nan 0.000 0.522 223 N N 0.070 118.794 118.700 0.039 0.000 2.270 223 N HA 0.110 4.848 4.740 -0.003 0.000 0.181 223 N C 1.346 176.899 175.510 0.072 0.000 1.016 223 N CA 1.703 54.792 53.050 0.065 0.000 0.870 223 N CB 0.057 38.576 38.487 0.053 0.000 0.979 223 N HN 0.993 nan 8.380 nan 0.000 0.431 224 I N -2.736 117.863 120.570 0.049 0.000 3.102 224 I HA 0.430 4.599 4.170 -0.003 0.000 0.310 224 I C -1.539 174.600 176.117 0.037 0.000 1.246 224 I CA -1.191 60.139 61.300 0.050 0.000 0.979 224 I CB 2.296 40.325 38.000 0.049 0.000 1.267 224 I HN -0.249 nan 8.210 nan 0.000 0.451 225 D N 1.701 122.122 120.400 0.036 0.000 2.440 225 D HA 0.368 5.007 4.640 -0.003 0.000 0.258 225 D C 0.425 176.741 176.300 0.027 0.000 1.092 225 D CA -0.733 53.283 54.000 0.027 0.000 1.016 225 D CB 1.377 42.191 40.800 0.023 0.000 1.141 225 D HN 0.621 nan 8.370 nan 0.000 0.552 226 K N -0.316 120.096 120.400 0.020 0.000 2.059 226 K HA -0.191 4.127 4.320 -0.003 0.000 0.212 226 K C 2.034 178.647 176.600 0.023 0.000 1.050 226 K CA 2.157 58.455 56.287 0.019 0.000 0.927 226 K CB -0.351 32.155 32.500 0.010 0.000 0.714 226 K HN 0.584 nan 8.250 nan 0.000 0.447 227 S N 1.291 117.002 115.700 0.018 0.000 2.399 227 S HA -0.168 4.300 4.470 -0.003 0.000 0.231 227 S C 1.471 176.089 174.600 0.030 0.000 1.022 227 S CA 1.419 59.628 58.200 0.016 0.000 0.983 227 S CB -0.292 62.912 63.200 0.007 0.000 0.803 227 S HN 0.192 nan 8.310 nan 0.000 0.480 228 D N 2.542 122.965 120.400 0.039 0.000 2.097 228 D HA 0.025 4.664 4.640 -0.003 0.000 0.195 228 D C 2.327 178.669 176.300 0.071 0.000 0.989 228 D CA 1.470 55.503 54.000 0.056 0.000 0.827 228 D CB -0.711 40.123 40.800 0.058 0.000 0.966 228 D HN 0.528 nan 8.370 nan 0.000 0.456 229 A N 0.802 123.660 122.820 0.063 0.000 1.908 229 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 229 A C 2.580 180.219 177.584 0.092 0.000 1.181 229 A CA 1.346 53.427 52.037 0.074 0.000 0.627 229 A CB -0.829 18.204 19.000 0.056 0.000 0.818 229 A HN 0.144 nan 8.150 nan 0.000 0.445 230 V N 0.046 120.005 119.914 0.076 0.000 2.287 230 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 230 V C 2.759 178.930 176.094 0.129 0.000 1.053 230 V CA 2.118 64.472 62.300 0.089 0.000 1.027 230 V CB -0.730 31.117 31.823 0.040 0.000 0.646 230 V HN 0.557 nan 8.190 nan 0.000 0.447 231 Q N -0.658 119.203 119.800 0.102 0.000 2.119 231 Q HA -0.083 4.256 4.340 -0.003 0.000 0.201 231 Q C 2.214 178.317 176.000 0.170 0.000 0.972 231 Q CA 1.632 57.517 55.803 0.138 0.000 0.847 231 Q CB -0.317 28.470 28.738 0.082 0.000 0.903 231 Q HN 0.611 nan 8.270 nan 0.000 0.433 232 I N 0.483 121.141 120.570 0.146 0.000 2.252 232 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 232 I C 2.329 178.550 176.117 0.173 0.000 1.102 232 I CA 0.995 62.391 61.300 0.161 0.000 1.385 232 I CB -0.378 37.734 38.000 0.188 0.000 1.064 232 I HN 0.054 nan 8.210 nan 0.000 0.414 233 A N 0.536 123.467 122.820 0.185 0.000 1.902 233 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 233 A C 2.223 179.934 177.584 0.211 0.000 1.181 233 A CA 1.438 53.593 52.037 0.195 0.000 0.623 233 A CB -0.949 18.169 19.000 0.197 0.000 0.818 233 A HN 0.429 nan 8.150 nan 0.000 0.443 234 F N 0.199 120.191 119.950 0.070 0.000 2.171 234 F HA -0.122 4.404 4.527 -0.003 0.000 0.300 234 F C 1.850 177.655 175.800 0.008 0.000 1.090 234 F CA 1.493 59.523 58.000 0.049 0.000 1.293 234 F CB -0.314 38.711 39.000 0.041 0.000 1.013 234 F HN 0.224 nan 8.300 nan 0.000 0.486 235 L N 0.319 121.553 121.223 0.019 0.000 2.017 235 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 235 L C 2.079 178.855 176.870 -0.156 0.000 1.073 235 L CA 1.855 56.612 54.840 -0.138 0.000 0.745 235 L CB -1.011 40.946 42.059 -0.170 0.000 0.894 235 L HN 0.215 nan 8.230 nan 0.000 0.432 236 L N -1.132 120.065 121.223 -0.044 0.000 2.131 236 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 236 L C 2.545 179.379 176.870 -0.060 0.000 1.092 236 L CA 1.125 55.964 54.840 -0.002 0.000 0.759 236 L CB -0.570 41.575 42.059 0.143 0.000 0.903 236 L HN 0.417 nan 8.230 nan 0.000 0.435 237 L N 0.150 121.297 121.223 -0.127 0.000 2.007 237 L HA -0.137 4.201 4.340 -0.003 0.000 0.205 237 L C 2.519 179.204 176.870 -0.308 0.000 1.073 237 L CA 1.907 56.607 54.840 -0.233 0.000 0.744 237 L CB -0.063 41.855 42.059 -0.235 0.000 0.898 237 L HN 0.255 nan 8.230 nan 0.000 0.435 238 V N -2.993 116.657 119.914 -0.440 0.000 3.129 238 V HA 0.082 4.200 4.120 -0.003 0.000 0.259 238 V C 2.468 178.410 176.094 -0.253 0.000 1.116 238 V CA 0.979 63.038 62.300 -0.401 0.000 1.127 238 V CB -0.804 30.650 31.823 -0.616 0.000 0.742 238 V HN 0.381 nan 8.190 nan 0.000 0.474 239 A N 1.709 124.399 122.820 -0.216 0.000 1.849 239 A HA 0.026 4.344 4.320 -0.003 0.000 0.217 239 A C 2.211 179.737 177.584 -0.095 0.000 1.202 239 A CA 2.305 54.256 52.037 -0.142 0.000 0.629 239 A CB -1.348 17.576 19.000 -0.127 0.000 0.834 239 A HN 0.917 nan 8.150 nan 0.000 0.447 240 G N -2.122 106.633 108.800 -0.076 0.000 3.377 240 G HA2 0.150 4.108 3.960 -0.003 0.000 0.257 240 G HA3 0.150 4.108 3.960 -0.003 0.000 0.257 240 G C 0.912 175.787 174.900 -0.042 0.000 1.038 240 G CA 0.786 45.863 45.100 -0.039 0.000 0.809 240 G HN 0.496 nan 8.290 nan 0.000 0.526 241 N N 1.688 120.340 118.700 -0.080 0.000 2.025 241 N HA -0.114 4.624 4.740 -0.003 0.000 0.194 241 N C 2.493 177.964 175.510 -0.066 0.000 1.044 241 N CA 1.915 54.914 53.050 -0.085 0.000 0.851 241 N CB -0.100 38.303 38.487 -0.140 0.000 1.036 241 N HN 0.196 nan 8.380 nan 0.000 0.422 242 A N -0.896 121.882 122.820 -0.069 0.000 1.978 242 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 242 A C 2.241 179.804 177.584 -0.036 0.000 1.170 242 A CA 2.122 54.128 52.037 -0.052 0.000 0.636 242 A CB -1.128 17.841 19.000 -0.052 0.000 0.810 242 A HN 0.451 nan 8.150 nan 0.000 0.448 243 T N -0.302 114.231 114.554 -0.034 0.000 2.777 243 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 243 T C 1.978 176.677 174.700 -0.003 0.000 1.040 243 T CA 1.470 63.556 62.100 -0.023 0.000 1.141 243 T CB -0.233 68.614 68.868 -0.035 0.000 0.868 243 T HN 0.268 nan 8.240 nan 0.000 0.444 244 M N 1.115 120.718 119.600 0.004 0.000 2.080 244 M HA -0.073 4.405 4.480 -0.003 0.000 0.260 244 M C 2.478 178.783 176.300 0.009 0.000 1.068 244 M CA 1.235 56.551 55.300 0.026 0.000 1.109 244 M CB -1.290 31.319 32.600 0.015 0.000 1.342 244 M HN 0.135 nan 8.290 nan 0.000 0.405 245 V N 0.941 120.841 119.914 -0.024 0.000 2.287 245 V HA -0.297 3.822 4.120 -0.003 0.000 0.248 245 V C 2.177 178.272 176.094 0.001 0.000 1.053 245 V CA 1.796 64.075 62.300 -0.036 0.000 1.027 245 V CB -0.998 30.796 31.823 -0.049 0.000 0.646 245 V HN 0.442 nan 8.190 nan 0.000 0.447 246 N N -0.466 118.238 118.700 0.007 0.000 2.188 246 N HA -0.100 4.638 4.740 -0.003 0.000 0.184 246 N C 1.754 177.293 175.510 0.048 0.000 1.018 246 N CA 1.273 54.333 53.050 0.018 0.000 0.858 246 N CB -0.297 38.194 38.487 0.006 0.000 0.989 246 N HN 0.293 nan 8.380 nan 0.000 0.426 247 M N 0.566 120.208 119.600 0.070 0.000 2.117 247 M HA -0.021 4.457 4.480 -0.003 0.000 0.262 247 M C 2.128 178.572 176.300 0.240 0.000 1.065 247 M CA 0.847 56.225 55.300 0.131 0.000 1.114 247 M CB -0.873 31.806 32.600 0.133 0.000 1.361 247 M HN 0.094 nan 8.290 nan 0.000 0.408 248 I N -0.044 120.661 120.570 0.226 0.000 2.179 248 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 248 I C 2.570 178.894 176.117 0.345 0.000 1.088 248 I CA 1.231 62.723 61.300 0.320 0.000 1.357 248 I CB -0.566 37.483 38.000 0.081 0.000 1.051 248 I HN 0.207 nan 8.210 nan 0.000 0.409 249 A N 0.635 123.564 122.820 0.182 0.000 1.877 249 A HA -0.180 4.139 4.320 -0.003 0.000 0.216 249 A C 2.174 179.843 177.584 0.143 0.000 1.186 249 A CA 1.376 53.496 52.037 0.137 0.000 0.620 249 A CB -0.714 18.314 19.000 0.047 0.000 0.822 249 A HN 0.293 nan 8.150 nan 0.000 0.443 250 L N -0.056 121.229 121.223 0.104 0.000 2.083 250 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 250 L C 2.652 179.612 176.870 0.151 0.000 1.083 250 L CA 1.830 56.686 54.840 0.027 0.000 0.752 250 L CB -1.713 40.255 42.059 -0.151 0.000 0.899 250 L HN 0.421 nan 8.230 nan 0.000 0.433 251 G N -1.321 107.643 108.800 0.274 0.000 2.421 251 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.216 251 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.216 251 G C 1.700 176.807 174.900 0.345 0.000 1.171 251 G CA 1.009 46.260 45.100 0.251 0.000 0.775 251 G HN 0.282 nan 8.290 nan 0.000 0.543 252 V N 1.577 121.796 119.914 0.508 0.000 2.295 252 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 252 V C 3.333 179.562 176.094 0.225 0.000 1.049 252 V CA 2.041 64.604 62.300 0.438 0.000 1.024 252 V CB -0.917 31.113 31.823 0.346 0.000 0.648 252 V HN 0.475 nan 8.190 nan 0.000 0.447 253 A N -0.237 122.672 122.820 0.149 0.000 1.902 253 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 253 A C 2.400 180.005 177.584 0.034 0.000 1.181 253 A CA 2.529 54.610 52.037 0.074 0.000 0.623 253 A CB -1.038 17.995 19.000 0.055 0.000 0.818 253 A HN 0.501 nan 8.150 nan 0.000 0.443 254 T N 0.466 115.044 114.554 0.039 0.000 2.720 254 T HA -0.107 4.241 4.350 -0.003 0.000 0.268 254 T C 1.784 176.393 174.700 -0.151 0.000 1.037 254 T CA 1.513 63.549 62.100 -0.107 0.000 1.144 254 T CB -0.381 68.326 68.868 -0.267 0.000 0.864 254 T HN 0.365 nan 8.240 nan 0.000 0.444 255 L N 0.581 121.771 121.223 -0.054 0.000 2.083 255 L HA -0.065 4.273 4.340 -0.003 0.000 0.209 255 L C 2.976 179.791 176.870 -0.091 0.000 1.083 255 L CA 1.101 55.881 54.840 -0.099 0.000 0.752 255 L CB -0.572 41.382 42.059 -0.174 0.000 0.899 255 L HN 0.244 nan 8.230 nan 0.000 0.433 256 A N -0.732 122.061 122.820 -0.045 0.000 1.930 256 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 256 A C 2.195 179.715 177.584 -0.107 0.000 1.175 256 A CA 1.531 53.544 52.037 -0.041 0.000 0.627 256 A CB -0.411 18.590 19.000 0.002 0.000 0.815 256 A HN 0.362 nan 8.150 nan 0.000 0.443 257 Q N -0.622 119.055 119.800 -0.205 0.000 2.167 257 Q HA -0.087 4.251 4.340 -0.003 0.000 0.202 257 Q C -0.123 175.533 176.000 -0.573 0.000 0.970 257 Q CA 1.097 56.657 55.803 -0.404 0.000 0.855 257 Q CB 0.068 28.466 28.738 -0.566 0.000 0.911 257 Q HN 0.754 nan 8.270 nan 0.000 0.438 258 H N -1.436 117.600 119.070 -0.057 0.000 2.541 258 H HA 0.207 4.761 4.556 -0.003 0.000 0.246 258 H C -2.042 173.258 175.328 -0.046 0.000 1.341 258 H CA -2.217 53.806 56.048 -0.041 0.000 1.469 258 H CB 1.147 30.885 29.762 -0.041 0.000 1.472 258 H HN 0.111 nan 8.280 nan 0.000 0.503 259 P HA -0.208 nan 4.420 nan 0.000 0.216 259 P C 1.492 178.792 177.300 -0.001 0.000 1.154 259 P CA 1.414 64.512 63.100 -0.005 0.000 0.865 259 P CB 0.544 32.243 31.700 -0.001 0.000 0.789 260 D N -0.781 119.636 120.400 0.029 0.000 2.117 260 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 260 D C 1.965 178.273 176.300 0.013 0.000 0.987 260 D CA 1.355 55.367 54.000 0.020 0.000 0.829 260 D CB -0.429 40.389 40.800 0.031 0.000 0.961 260 D HN 0.190 nan 8.370 nan 0.000 0.460 261 Q N -0.848 118.975 119.800 0.039 0.000 2.172 261 Q HA -0.061 4.277 4.340 -0.003 0.000 0.200 261 Q C 2.074 178.043 176.000 -0.053 0.000 0.964 261 Q CA 0.529 56.356 55.803 0.041 0.000 0.855 261 Q CB -0.048 28.775 28.738 0.142 0.000 0.918 261 Q HN 0.312 nan 8.270 nan 0.000 0.444 262 L N 0.705 121.861 121.223 -0.111 0.000 2.093 262 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 262 L C 2.102 178.849 176.870 -0.206 0.000 1.085 262 L CA 1.922 56.603 54.840 -0.265 0.000 0.755 262 L CB -0.814 41.070 42.059 -0.291 0.000 0.904 262 L HN 0.081 nan 8.230 nan 0.000 0.435 263 A N -0.843 121.913 122.820 -0.108 0.000 1.877 263 A HA -0.260 4.059 4.320 -0.003 0.000 0.216 263 A C 2.176 179.728 177.584 -0.053 0.000 1.186 263 A CA 1.878 53.875 52.037 -0.067 0.000 0.620 263 A CB -0.582 18.399 19.000 -0.032 0.000 0.822 263 A HN 0.663 nan 8.150 nan 0.000 0.443 264 Q N -1.155 118.622 119.800 -0.039 0.000 2.084 264 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 264 Q C 2.096 178.082 176.000 -0.024 0.000 0.978 264 Q CA 1.410 57.204 55.803 -0.015 0.000 0.844 264 Q CB -0.345 28.398 28.738 0.010 0.000 0.898 264 Q HN 0.570 nan 8.270 nan 0.000 0.426 265 L N 1.262 122.443 121.223 -0.069 0.000 2.056 265 L HA -0.161 4.178 4.340 -0.003 0.000 0.207 265 L C 1.953 178.792 176.870 -0.052 0.000 1.078 265 L CA 1.822 56.614 54.840 -0.079 0.000 0.749 265 L CB -0.248 41.680 42.059 -0.218 0.000 0.901 265 L HN -0.005 nan 8.230 nan 0.000 0.433 266 K N -0.653 119.694 120.400 -0.087 0.000 2.057 266 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 266 K C 1.975 178.576 176.600 0.002 0.000 1.049 266 K CA 1.416 57.685 56.287 -0.029 0.000 0.931 266 K CB -0.330 32.143 32.500 -0.046 0.000 0.714 266 K HN 0.484 nan 8.250 nan 0.000 0.440 267 A N 1.035 123.852 122.820 -0.006 0.000 2.066 267 A HA -0.089 4.230 4.320 -0.003 0.000 0.218 267 A C 0.804 178.398 177.584 0.016 0.000 1.157 267 A CA 0.976 53.017 52.037 0.007 0.000 0.670 267 A CB -0.025 18.978 19.000 0.004 0.000 0.804 267 A HN 0.252 nan 8.150 nan 0.000 0.453 268 N N -1.391 117.321 118.700 0.020 0.000 2.710 268 N HA 0.279 5.018 4.740 -0.003 0.000 0.244 268 N C -2.824 172.713 175.510 0.046 0.000 1.321 268 N CA -1.686 51.383 53.050 0.033 0.000 0.758 268 N CB 1.150 39.658 38.487 0.035 0.000 1.284 268 N HN -0.178 nan 8.380 nan 0.000 0.530 269 P HA -0.009 nan 4.420 nan 0.000 0.228 269 P C 0.843 178.195 177.300 0.088 0.000 1.151 269 P CA 0.796 63.941 63.100 0.074 0.000 0.770 269 P CB 0.394 32.136 31.700 0.069 0.000 0.786 270 S N -0.908 114.836 115.700 0.073 0.000 2.507 270 S HA 0.020 4.488 4.470 -0.003 0.000 0.235 270 S C 1.402 176.060 174.600 0.096 0.000 0.988 270 S CA 0.649 58.895 58.200 0.076 0.000 0.944 270 S CB -0.782 62.453 63.200 0.059 0.000 0.762 270 S HN 0.210 nan 8.310 nan 0.000 0.526 271 L N 0.621 121.907 121.223 0.105 0.000 2.591 271 L HA 0.150 4.488 4.340 -0.003 0.000 0.228 271 L C 2.374 179.363 176.870 0.198 0.000 1.133 271 L CA 0.178 55.098 54.840 0.134 0.000 0.880 271 L CB -0.524 41.606 42.059 0.119 0.000 1.033 271 L HN 0.266 nan 8.230 nan 0.000 0.450 272 A N 1.437 124.378 122.820 0.202 0.000 1.892 272 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 272 A C -0.094 177.676 177.584 0.310 0.000 1.188 272 A CA 1.718 53.932 52.037 0.296 0.000 0.631 272 A CB -1.645 17.517 19.000 0.269 0.000 0.822 272 A HN 0.269 nan 8.150 nan 0.000 0.447 273 P HA -0.240 nan 4.420 nan 0.000 0.215 273 P C 1.608 178.987 177.300 0.131 0.000 1.157 273 P CA 1.842 65.031 63.100 0.150 0.000 0.874 273 P CB -0.257 31.500 31.700 0.095 0.000 0.790 274 Q N -1.690 118.203 119.800 0.155 0.000 2.172 274 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 274 Q C 2.081 178.209 176.000 0.213 0.000 0.964 274 Q CA 1.055 56.959 55.803 0.167 0.000 0.855 274 Q CB -1.303 27.559 28.738 0.207 0.000 0.918 274 Q HN 0.205 nan 8.270 nan 0.000 0.444 275 F N 2.076 122.105 119.950 0.131 0.000 2.134 275 F HA -0.127 4.399 4.527 -0.003 0.000 0.299 275 F C 1.937 177.829 175.800 0.153 0.000 1.097 275 F CA 1.053 59.141 58.000 0.147 0.000 1.264 275 F CB -0.175 38.897 39.000 0.119 0.000 1.001 275 F HN -0.132 nan 8.300 nan 0.000 0.479 276 V N 0.647 120.597 119.914 0.061 0.000 2.427 276 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 276 V C 2.463 178.544 176.094 -0.022 0.000 1.051 276 V CA 1.996 64.298 62.300 0.002 0.000 1.048 276 V CB -0.608 31.339 31.823 0.207 0.000 0.666 276 V HN 0.285 nan 8.190 nan 0.000 0.456 277 E N 0.021 120.206 120.200 -0.024 0.000 2.051 277 E HA -0.252 4.097 4.350 -0.003 0.000 0.192 277 E C 2.230 178.851 176.600 0.035 0.000 0.991 277 E CA 1.565 57.891 56.400 -0.124 0.000 0.799 277 E CB -0.193 29.251 29.700 -0.427 0.000 0.748 277 E HN 0.658 nan 8.360 nan 0.000 0.449 278 E N 0.879 121.151 120.200 0.121 0.000 2.106 278 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 278 E C 2.060 178.585 176.600 -0.124 0.000 0.984 278 E CA 0.490 56.871 56.400 -0.031 0.000 0.806 278 E CB -0.331 29.045 29.700 -0.539 0.000 0.750 278 E HN 0.132 nan 8.360 nan 0.000 0.458 279 L N -0.069 121.090 121.223 -0.107 0.000 2.046 279 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 279 L C 2.087 179.031 176.870 0.124 0.000 1.077 279 L CA 1.786 56.666 54.840 0.065 0.000 0.747 279 L CB -0.637 41.258 42.059 -0.273 0.000 0.896 279 L HN 0.292 nan 8.230 nan 0.000 0.432 280 C N -0.534 118.807 119.300 0.069 0.000 2.456 280 C HA -0.030 4.428 4.460 -0.003 0.000 0.279 280 C C 2.826 177.837 174.990 0.035 0.000 1.427 280 C CA 0.790 59.840 59.018 0.052 0.000 1.778 280 C CB -1.265 26.543 27.740 0.112 0.000 1.842 280 C HN 0.568 nan 8.230 nan 0.000 0.531 281 R N -0.571 119.964 120.500 0.060 0.000 2.064 281 R HA -0.054 4.285 4.340 -0.003 0.000 0.221 281 R C 2.285 178.578 176.300 -0.012 0.000 1.136 281 R CA 1.007 57.104 56.100 -0.004 0.000 0.980 281 R CB -0.635 29.640 30.300 -0.042 0.000 0.876 281 R HN 0.516 nan 8.270 nan 0.000 0.437 282 Y N 0.750 120.981 120.300 -0.116 0.000 2.145 282 Y HA -0.126 4.422 4.550 -0.003 0.000 0.286 282 Y C 0.445 176.257 175.900 -0.146 0.000 1.145 282 Y CA 1.437 59.454 58.100 -0.139 0.000 1.148 282 Y CB 0.184 38.599 38.460 -0.075 0.000 0.981 282 Y HN 0.125 nan 8.280 nan 0.000 0.507 283 H N 0.640 119.847 119.070 0.229 0.000 2.700 283 H HA 0.265 4.820 4.556 -0.003 0.000 0.269 283 H C -0.537 174.807 175.328 0.026 0.000 1.222 283 H CA -0.338 55.779 56.048 0.115 0.000 1.254 283 H CB 0.332 30.207 29.762 0.189 0.000 1.413 283 H HN 0.026 nan 8.280 nan 0.000 0.507 284 T N 2.929 117.536 114.554 0.088 0.000 3.414 284 T HA 0.169 4.517 4.350 -0.003 0.000 0.304 284 T C 1.512 176.221 174.700 0.015 0.000 1.241 284 T CA -0.165 61.941 62.100 0.010 0.000 1.076 284 T CB 0.128 68.989 68.868 -0.013 0.000 1.134 284 T HN 0.596 nan 8.240 nan 0.000 0.759 285 A N 2.218 125.040 122.820 0.003 0.000 2.172 285 A HA 0.096 4.414 4.320 -0.003 0.000 0.216 285 A C 1.575 179.142 177.584 -0.028 0.000 1.154 285 A CA 0.416 52.451 52.037 -0.004 0.000 0.701 285 A CB 0.120 19.115 19.000 -0.008 0.000 0.789 285 A HN 0.556 nan 8.150 nan 0.000 0.465 286 S N -0.961 114.705 115.700 -0.056 0.000 2.542 286 S HA 0.587 5.055 4.470 -0.003 0.000 0.245 286 S C 0.257 174.839 174.600 -0.031 0.000 1.325 286 S CA 0.071 58.243 58.200 -0.048 0.000 1.176 286 S CB 0.737 63.892 63.200 -0.075 0.000 1.045 286 S HN 0.655 nan 8.310 nan 0.000 0.481 287 A N 4.350 127.171 122.820 0.001 0.000 2.431 287 A HA 0.469 4.787 4.320 -0.003 0.000 0.239 287 A C 0.690 178.302 177.584 0.047 0.000 1.230 287 A CA -0.077 51.973 52.037 0.021 0.000 0.928 287 A CB 0.097 19.133 19.000 0.060 0.000 1.006 287 A HN 0.712 nan 8.150 nan 0.000 0.520 288 L N -1.023 120.224 121.223 0.041 0.000 3.066 288 L HA 0.332 4.670 4.340 -0.003 0.000 0.265 288 L C 1.618 178.513 176.870 0.042 0.000 1.232 288 L CA 0.439 55.318 54.840 0.066 0.000 1.031 288 L CB 0.701 42.795 42.059 0.059 0.000 1.379 288 L HN 0.287 nan 8.230 nan 0.000 0.563 289 A N 0.037 122.871 122.820 0.023 0.000 2.238 289 A HA 0.340 4.658 4.320 -0.003 0.000 0.210 289 A C 0.991 178.583 177.584 0.013 0.000 1.179 289 A CA 0.179 52.229 52.037 0.022 0.000 0.827 289 A CB -0.048 18.961 19.000 0.014 0.000 0.856 289 A HN 0.332 nan 8.150 nan 0.000 0.488 290 I N 1.413 121.982 120.570 -0.001 0.000 2.316 290 I HA 0.221 4.389 4.170 -0.003 0.000 0.286 290 I C -0.598 175.490 176.117 -0.049 0.000 1.107 290 I CA -0.038 61.250 61.300 -0.020 0.000 1.219 290 I CB 0.386 38.377 38.000 -0.016 0.000 1.455 290 I HN 0.090 nan 8.210 nan 0.000 0.498 291 K N 5.908 126.273 120.400 -0.058 0.000 2.385 291 K HA 0.759 5.077 4.320 -0.003 0.000 0.248 291 K C -0.587 175.935 176.600 -0.130 0.000 0.955 291 K CA -1.112 55.076 56.287 -0.165 0.000 0.816 291 K CB 2.775 35.086 32.500 -0.315 0.000 1.250 291 K HN 0.292 nan 8.250 nan 0.000 0.434 292 R N 0.337 120.718 120.500 -0.197 0.000 2.766 292 R HA 0.497 4.836 4.340 -0.003 0.000 0.270 292 R C -1.023 175.235 176.300 -0.070 0.000 1.035 292 R CA -0.847 55.224 56.100 -0.049 0.000 0.911 292 R CB 1.961 32.249 30.300 -0.021 0.000 1.243 292 R HN 0.651 nan 8.270 nan 0.000 0.460 293 T N 0.387 114.981 114.554 0.067 0.000 2.876 293 T HA 0.567 4.915 4.350 -0.003 0.000 0.289 293 T C -0.644 174.095 174.700 0.065 0.000 1.014 293 T CA -0.646 61.501 62.100 0.078 0.000 0.986 293 T CB 2.029 70.991 68.868 0.157 0.000 1.021 293 T HN 0.634 nan 8.240 nan 0.000 0.458 294 A N 2.226 125.082 122.820 0.059 0.000 2.409 294 A HA 0.380 4.698 4.320 -0.003 0.000 0.267 294 A C 1.133 178.745 177.584 0.047 0.000 1.127 294 A CA -0.308 51.756 52.037 0.045 0.000 0.795 294 A CB 0.235 19.259 19.000 0.040 0.000 1.061 294 A HN 0.924 nan 8.150 nan 0.000 0.502 295 K N 0.593 121.015 120.400 0.037 0.000 2.228 295 K HA -0.023 4.295 4.320 -0.003 0.000 0.202 295 K C 0.516 177.135 176.600 0.031 0.000 1.051 295 K CA 1.634 57.943 56.287 0.035 0.000 0.960 295 K CB 0.133 32.650 32.500 0.028 0.000 0.743 295 K HN 0.949 nan 8.250 nan 0.000 0.458 296 E N -0.665 119.552 120.200 0.028 0.000 2.445 296 E HA 0.193 4.542 4.350 -0.003 0.000 0.279 296 E C -1.557 175.057 176.600 0.023 0.000 1.018 296 E CA -1.052 55.364 56.400 0.025 0.000 0.816 296 E CB 0.643 30.356 29.700 0.022 0.000 1.356 296 E HN -0.238 nan 8.360 nan 0.000 0.462 297 D N 0.397 120.807 120.400 0.017 0.000 2.506 297 D HA 0.253 4.892 4.640 -0.003 0.000 0.234 297 D C -0.922 175.380 176.300 0.003 0.000 1.143 297 D CA 0.370 54.372 54.000 0.004 0.000 0.871 297 D CB 1.355 42.154 40.800 -0.002 0.000 1.190 297 D HN 0.297 nan 8.370 nan 0.000 0.459 298 V N 3.434 123.337 119.914 -0.018 0.000 2.777 298 V HA 0.373 4.491 4.120 -0.003 0.000 0.306 298 V C -1.104 174.941 176.094 -0.082 0.000 1.112 298 V CA -0.748 61.557 62.300 0.008 0.000 0.917 298 V CB 1.756 33.640 31.823 0.101 0.000 1.018 298 V HN 0.463 nan 8.190 nan 0.000 0.426 299 M N 7.163 126.699 119.600 -0.106 0.000 2.188 299 M HA 0.596 5.074 4.480 -0.003 0.000 0.357 299 M C -0.849 175.257 176.300 -0.324 0.000 1.204 299 M CA -0.004 55.175 55.300 -0.201 0.000 1.095 299 M CB 1.362 33.864 32.600 -0.163 0.000 1.604 299 M HN 0.458 nan 8.290 nan 0.000 0.464 300 I N 3.101 123.463 120.570 -0.348 0.000 2.476 300 I HA 0.506 4.675 4.170 -0.003 0.000 0.281 300 I C 0.640 176.580 176.117 -0.296 0.000 1.040 300 I CA -0.416 60.646 61.300 -0.397 0.000 1.094 300 I CB 1.312 39.133 38.000 -0.299 0.000 1.219 300 I HN 0.979 nan 8.210 nan 0.000 0.450 301 G N 5.935 114.575 108.800 -0.266 0.000 2.556 301 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.283 301 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.283 301 G C 0.316 175.124 174.900 -0.153 0.000 1.177 301 G CA 0.628 45.623 45.100 -0.175 0.000 0.978 301 G HN 0.841 nan 8.290 nan 0.000 0.554 302 D N 0.955 121.287 120.400 -0.114 0.000 2.336 302 D HA 0.259 4.897 4.640 -0.003 0.000 0.228 302 D C 0.576 176.812 176.300 -0.107 0.000 1.120 302 D CA 0.434 54.380 54.000 -0.090 0.000 0.839 302 D CB 0.210 40.981 40.800 -0.048 0.000 0.932 302 D HN 0.392 nan 8.370 nan 0.000 0.509 303 K N 0.395 120.682 120.400 -0.188 0.000 2.267 303 K HA 0.478 4.796 4.320 -0.003 0.000 0.246 303 K C -0.847 175.537 176.600 -0.361 0.000 0.954 303 K CA -1.135 54.979 56.287 -0.288 0.000 0.824 303 K CB 2.556 34.752 32.500 -0.507 0.000 1.167 303 K HN 0.072 nan 8.250 nan 0.000 0.431 304 L N 1.657 122.678 121.223 -0.337 0.000 2.298 304 L HA 0.332 4.670 4.340 -0.003 0.000 0.284 304 L C -1.149 175.486 176.870 -0.391 0.000 1.013 304 L CA -0.604 54.073 54.840 -0.273 0.000 0.824 304 L CB 1.538 43.527 42.059 -0.117 0.000 1.221 304 L HN 0.268 nan 8.230 nan 0.000 0.418 305 V N 6.356 126.009 119.914 -0.435 0.000 2.364 305 V HA 0.463 4.581 4.120 -0.003 0.000 0.272 305 V C 0.558 176.598 176.094 -0.091 0.000 1.036 305 V CA -0.520 61.530 62.300 -0.418 0.000 0.880 305 V CB 0.857 32.386 31.823 -0.491 0.000 0.991 305 V HN 0.738 nan 8.190 nan 0.000 0.460 306 R N 3.042 123.572 120.500 0.049 0.000 2.560 306 R HA 0.623 4.961 4.340 -0.003 0.000 0.270 306 R C 0.521 176.861 176.300 0.067 0.000 1.074 306 R CA -0.298 55.838 56.100 0.059 0.000 1.140 306 R CB 0.701 31.053 30.300 0.087 0.000 1.073 306 R HN 0.825 nan 8.270 nan 0.000 0.527 307 A N 2.396 125.244 122.820 0.048 0.000 2.587 307 A HA -0.069 4.249 4.320 -0.003 0.000 0.235 307 A C 0.294 177.915 177.584 0.061 0.000 1.044 307 A CA 0.192 52.258 52.037 0.048 0.000 0.754 307 A CB -0.083 18.940 19.000 0.038 0.000 0.968 307 A HN 0.999 nan 8.150 nan 0.000 0.509 308 N N -0.359 118.379 118.700 0.064 0.000 2.878 308 N HA -0.133 4.605 4.740 -0.003 0.000 0.247 308 N C -0.328 175.231 175.510 0.081 0.000 1.021 308 N CA 1.628 54.719 53.050 0.069 0.000 0.873 308 N CB -1.206 37.315 38.487 0.057 0.000 1.128 308 N HN 0.909 nan 8.380 nan 0.000 0.571 309 E N 0.359 120.623 120.200 0.106 0.000 2.242 309 E HA 0.546 4.894 4.350 -0.003 0.000 0.275 309 E C 0.838 177.517 176.600 0.132 0.000 1.002 309 E CA -0.459 56.028 56.400 0.145 0.000 0.841 309 E CB 1.190 31.058 29.700 0.280 0.000 1.109 309 E HN 0.252 nan 8.360 nan 0.000 0.394 310 G N 1.750 110.602 108.800 0.086 0.000 2.448 310 G HA2 0.563 4.522 3.960 -0.003 0.000 0.285 310 G HA3 0.563 4.522 3.960 -0.003 0.000 0.285 310 G C -0.439 174.494 174.900 0.056 0.000 1.176 310 G CA -0.403 44.699 45.100 0.003 0.000 0.852 310 G HN 0.386 nan 8.290 nan 0.000 0.530 311 I N 0.364 120.913 120.570 -0.036 0.000 2.569 311 I HA 0.356 4.524 4.170 -0.003 0.000 0.290 311 I C -0.948 175.101 176.117 -0.114 0.000 1.088 311 I CA -0.604 60.695 61.300 -0.003 0.000 1.047 311 I CB 2.519 40.533 38.000 0.024 0.000 1.237 311 I HN 0.202 nan 8.210 nan 0.000 0.421 312 I N 4.964 125.455 120.570 -0.131 0.000 2.389 312 I HA 0.547 4.715 4.170 -0.003 0.000 0.288 312 I C 0.017 176.052 176.117 -0.137 0.000 0.999 312 I CA -0.321 60.878 61.300 -0.168 0.000 1.129 312 I CB 1.945 39.782 38.000 -0.271 0.000 1.288 312 I HN 0.629 nan 8.210 nan 0.000 0.444 313 A N 4.331 127.093 122.820 -0.097 0.000 2.273 313 A HA 0.488 4.807 4.320 -0.003 0.000 0.320 313 A C 0.073 177.591 177.584 -0.109 0.000 1.358 313 A CA -0.386 51.597 52.037 -0.090 0.000 0.910 313 A CB 0.761 19.726 19.000 -0.060 0.000 1.159 313 A HN 0.596 nan 8.150 nan 0.000 0.526 314 S N 2.595 118.191 115.700 -0.174 0.000 2.423 314 S HA 0.037 4.506 4.470 -0.003 0.000 0.302 314 S C 1.408 175.878 174.600 -0.216 0.000 1.143 314 S CA -0.364 57.689 58.200 -0.244 0.000 1.080 314 S CB -0.319 62.525 63.200 -0.593 0.000 1.081 314 S HN 0.791 nan 8.310 nan 0.000 0.522 315 N N 4.900 123.524 118.700 -0.126 0.000 2.381 315 N HA -0.194 4.544 4.740 -0.003 0.000 0.182 315 N C 1.492 176.954 175.510 -0.080 0.000 1.025 315 N CA 0.858 53.855 53.050 -0.089 0.000 0.888 315 N CB -0.401 38.060 38.487 -0.043 0.000 0.965 315 N HN 0.805 nan 8.380 nan 0.000 0.438 316 Q N 0.575 120.307 119.800 -0.113 0.000 2.046 316 Q HA -0.080 4.258 4.340 -0.003 0.000 0.200 316 Q C 2.003 177.935 176.000 -0.113 0.000 0.975 316 Q CA 1.594 57.352 55.803 -0.075 0.000 0.836 316 Q CB -0.127 28.611 28.738 0.001 0.000 0.896 316 Q HN 0.360 nan 8.270 nan 0.000 0.428 317 S N -0.403 115.100 115.700 -0.328 0.000 2.368 317 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 317 S C 1.981 176.541 174.600 -0.066 0.000 1.029 317 S CA 1.137 59.170 58.200 -0.279 0.000 0.988 317 S CB -0.418 62.414 63.200 -0.614 0.000 0.838 317 S HN 0.554 nan 8.310 nan 0.000 0.462 318 A N 1.967 124.752 122.820 -0.058 0.000 1.940 318 A HA -0.104 4.215 4.320 -0.003 0.000 0.219 318 A C 1.897 179.652 177.584 0.285 0.000 1.176 318 A CA 1.782 53.872 52.037 0.088 0.000 0.631 318 A CB -0.811 18.176 19.000 -0.020 0.000 0.814 318 A HN 0.613 nan 8.150 nan 0.000 0.446 319 N N -0.598 118.210 118.700 0.179 0.000 2.550 319 N HA -0.028 4.710 4.740 -0.003 0.000 0.186 319 N C 0.926 176.487 175.510 0.086 0.000 1.110 319 N CA 0.499 53.638 53.050 0.149 0.000 0.912 319 N CB -0.009 38.472 38.487 -0.009 0.000 0.968 319 N HN 0.325 nan 8.380 nan 0.000 0.448 320 R N 0.100 120.676 120.500 0.126 0.000 2.543 320 R HA 0.118 4.456 4.340 -0.003 0.000 0.323 320 R C -0.417 175.973 176.300 0.151 0.000 1.002 320 R CA -0.289 55.870 56.100 0.099 0.000 1.106 320 R CB -0.080 30.245 30.300 0.042 0.000 1.280 320 R HN 0.054 nan 8.270 nan 0.000 0.549 321 D N 3.218 123.745 120.400 0.213 0.000 2.349 321 D HA -0.063 4.576 4.640 -0.003 0.000 0.266 321 D C 1.319 177.668 176.300 0.081 0.000 1.293 321 D CA 0.212 54.287 54.000 0.126 0.000 0.926 321 D CB 0.909 41.775 40.800 0.110 0.000 1.090 321 D HN 0.174 nan 8.370 nan 0.000 0.502 322 E N 3.132 123.362 120.200 0.050 0.000 2.331 322 E HA -0.253 4.095 4.350 -0.003 0.000 0.199 322 E C 1.090 177.669 176.600 -0.035 0.000 1.008 322 E CA 0.900 57.312 56.400 0.019 0.000 0.843 322 E CB -0.111 29.598 29.700 0.016 0.000 0.761 322 E HN 0.674 nan 8.360 nan 0.000 0.507 323 E N 0.374 120.539 120.200 -0.059 0.000 2.358 323 E HA -0.027 4.322 4.350 -0.003 0.000 0.195 323 E C 1.554 178.039 176.600 -0.190 0.000 1.010 323 E CA 0.483 56.824 56.400 -0.098 0.000 0.856 323 E CB 0.471 30.124 29.700 -0.078 0.000 0.795 323 E HN 0.168 nan 8.360 nan 0.000 0.504 324 V N -0.366 119.367 119.914 -0.301 0.000 2.911 324 V HA 0.110 4.228 4.120 -0.003 0.000 0.237 324 V C 0.109 175.787 176.094 -0.693 0.000 1.156 324 V CA 0.433 62.362 62.300 -0.617 0.000 1.180 324 V CB 0.288 31.478 31.823 -1.054 0.000 0.932 324 V HN 0.065 nan 8.190 nan 0.000 0.483 325 F N 1.265 121.142 119.950 -0.122 0.000 2.347 325 F HA 0.445 4.970 4.527 -0.002 0.000 0.366 325 F C 0.399 176.120 175.800 -0.130 0.000 1.107 325 F CA -0.528 57.384 58.000 -0.146 0.000 1.058 325 F CB 0.869 39.783 39.000 -0.143 0.000 1.236 325 F HN -0.006 nan 8.300 nan 0.000 0.456 326 E N 2.919 123.120 120.200 0.002 0.000 2.413 326 E HA 0.005 4.353 4.350 -0.003 0.000 0.263 326 E C -0.116 176.468 176.600 -0.028 0.000 1.015 326 E CA -0.009 56.374 56.400 -0.028 0.000 0.916 326 E CB 0.218 29.884 29.700 -0.056 0.000 0.947 326 E HN 0.740 nan 8.360 nan 0.000 0.440 327 N N 3.541 122.229 118.700 -0.020 0.000 2.688 327 N HA -0.167 4.571 4.740 -0.003 0.000 0.258 327 N C -2.148 173.354 175.510 -0.013 0.000 1.016 327 N CA 0.287 53.326 53.050 -0.019 0.000 0.747 327 N CB -0.421 38.041 38.487 -0.042 0.000 0.895 327 N HN 0.515 nan 8.380 nan 0.000 0.543 328 P HA -0.161 nan 4.420 nan 0.000 0.219 328 P C 0.250 177.570 177.300 0.034 0.000 1.146 328 P CA 1.274 64.392 63.100 0.031 0.000 0.808 328 P CB 0.222 31.969 31.700 0.078 0.000 0.779 329 D N -0.400 120.032 120.400 0.053 0.000 2.328 329 D HA 0.007 4.646 4.640 -0.003 0.000 0.226 329 D C 0.648 177.084 176.300 0.228 0.000 1.066 329 D CA 0.404 54.467 54.000 0.105 0.000 0.861 329 D CB -0.009 40.829 40.800 0.063 0.000 0.912 329 D HN 0.399 nan 8.370 nan 0.000 0.521 330 E N 0.575 120.848 120.200 0.122 0.000 2.174 330 E HA 0.132 4.480 4.350 -0.003 0.000 0.282 330 E C -1.010 175.546 176.600 -0.073 0.000 0.992 330 E CA -0.641 55.778 56.400 0.033 0.000 0.803 330 E CB 0.767 30.439 29.700 -0.047 0.000 1.090 330 E HN -0.138 nan 8.360 nan 0.000 0.396 331 F N 5.441 125.158 119.950 -0.389 0.000 2.421 331 F HA 0.292 4.817 4.527 -0.003 0.000 0.358 331 F C -0.504 175.046 175.800 -0.417 0.000 1.115 331 F CA -0.341 57.286 58.000 -0.621 0.000 1.160 331 F CB 0.542 38.944 39.000 -0.996 0.000 1.123 331 F HN 0.381 nan 8.300 nan 0.000 0.508 332 N N 7.127 125.396 118.700 -0.718 0.000 2.577 332 N HA 0.115 4.853 4.740 -0.003 0.000 0.275 332 N C 0.423 175.687 175.510 -0.410 0.000 1.091 332 N CA -0.602 52.209 53.050 -0.400 0.000 0.843 332 N CB 1.073 39.384 38.487 -0.293 0.000 1.295 332 N HN 0.825 nan 8.380 nan 0.000 0.530 333 M N 1.172 120.665 119.600 -0.177 0.000 2.446 333 M HA 0.064 4.543 4.480 -0.003 0.000 0.263 333 M C -0.468 175.860 176.300 0.047 0.000 1.066 333 M CA 1.404 56.708 55.300 0.006 0.000 1.087 333 M CB 0.051 32.830 32.600 0.298 0.000 1.406 333 M HN 0.124 nan 8.290 nan 0.000 0.459 334 N N 1.752 120.442 118.700 -0.016 0.000 2.251 334 N HA 0.108 4.846 4.740 -0.003 0.000 0.217 334 N C -0.094 175.372 175.510 -0.073 0.000 1.124 334 N CA -0.046 53.006 53.050 0.004 0.000 0.843 334 N CB -0.010 38.479 38.487 0.003 0.000 1.024 334 N HN 0.501 nan 8.380 nan 0.000 0.501 335 R N 1.932 122.311 120.500 -0.202 0.000 2.638 335 R HA -0.060 4.279 4.340 -0.003 0.000 0.268 335 R C 0.180 176.244 176.300 -0.394 0.000 1.006 335 R CA 0.238 56.087 56.100 -0.418 0.000 1.088 335 R CB 0.540 30.355 30.300 -0.809 0.000 0.950 335 R HN -0.087 nan 8.270 nan 0.000 0.419 336 K N 5.020 125.237 120.400 -0.306 0.000 2.263 336 K HA 0.077 4.396 4.320 -0.003 0.000 0.282 336 K C -1.175 175.307 176.600 -0.196 0.000 1.089 336 K CA -0.477 55.726 56.287 -0.139 0.000 0.907 336 K CB 0.486 32.943 32.500 -0.073 0.000 1.148 336 K HN 0.413 nan 8.250 nan 0.000 0.470 337 W N 6.023 127.349 121.300 0.044 0.000 2.238 337 W HA 0.181 4.839 4.660 -0.002 0.000 0.321 337 W C -1.414 175.138 176.519 0.056 0.000 1.293 337 W CA -1.231 56.164 57.345 0.084 0.000 1.204 337 W CB 0.264 29.776 29.460 0.086 0.000 1.167 337 W HN 0.542 nan 8.180 nan 0.000 0.553 338 P HA 0.236 nan 4.420 nan 0.000 0.282 338 P C -1.904 175.464 177.300 0.114 0.000 1.287 338 P CA -1.005 62.141 63.100 0.077 0.000 0.792 338 P CB 0.532 32.160 31.700 -0.119 0.000 1.163 339 P HA 0.003 nan 4.420 nan 0.000 0.225 339 P C 0.122 177.461 177.300 0.065 0.000 1.156 339 P CA 0.970 64.105 63.100 0.058 0.000 0.787 339 P CB 0.153 31.872 31.700 0.030 0.000 0.802 340 Q N 1.012 120.801 119.800 -0.018 0.000 2.313 340 Q HA 0.149 4.487 4.340 -0.003 0.000 0.266 340 Q C -0.190 175.897 176.000 0.145 0.000 0.989 340 Q CA 0.247 56.030 55.803 -0.033 0.000 0.890 340 Q CB -0.188 28.302 28.738 -0.413 0.000 1.200 340 Q HN 0.052 nan 8.270 nan 0.000 0.396 341 D N 4.485 125.053 120.400 0.279 0.000 2.425 341 D HA 0.096 4.734 4.640 -0.003 0.000 0.247 341 D C -2.147 174.465 176.300 0.519 0.000 1.147 341 D CA -1.366 52.853 54.000 0.365 0.000 0.879 341 D CB 0.412 41.456 40.800 0.406 0.000 1.179 341 D HN 0.283 nan 8.370 nan 0.000 0.456 342 P HA 0.082 nan 4.420 nan 0.000 0.272 342 P C 0.102 177.608 177.300 0.344 0.000 1.223 342 P CA -0.184 63.224 63.100 0.513 0.000 0.784 342 P CB 0.839 32.708 31.700 0.282 0.000 0.923 343 L N 1.177 122.554 121.223 0.258 0.000 2.984 343 L HA 0.252 4.590 4.340 -0.003 0.000 0.246 343 L C 2.152 179.078 176.870 0.095 0.000 1.268 343 L CA -0.025 54.915 54.840 0.166 0.000 1.054 343 L CB -0.397 41.686 42.059 0.041 0.000 1.393 343 L HN 0.487 nan 8.230 nan 0.000 0.532 344 G N 0.131 108.968 108.800 0.062 0.000 2.448 344 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.219 344 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.219 344 G C 0.922 175.615 174.900 -0.345 0.000 1.127 344 G CA 0.624 45.629 45.100 -0.157 0.000 0.766 344 G HN 0.350 nan 8.290 nan 0.000 0.552 345 F N 0.886 120.868 119.950 0.053 0.000 2.647 345 F HA 0.451 4.976 4.527 -0.003 0.000 0.300 345 F C 1.510 177.348 175.800 0.063 0.000 1.106 345 F CA 0.087 58.110 58.000 0.039 0.000 1.313 345 F CB 0.544 39.546 39.000 0.005 0.000 1.007 345 F HN 0.367 nan 8.300 nan 0.000 0.536 346 G N 0.919 109.833 108.800 0.192 0.000 2.632 346 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.224 346 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.224 346 G C -1.192 173.897 174.900 0.316 0.000 1.341 346 G CA -0.517 44.699 45.100 0.194 0.000 0.880 346 G HN 0.165 nan 8.290 nan 0.000 0.566 347 F N -0.233 119.751 119.950 0.058 0.000 2.719 347 F HA 0.643 5.169 4.527 -0.002 0.000 0.309 347 F C 0.736 176.565 175.800 0.049 0.000 1.138 347 F CA 1.558 59.587 58.000 0.047 0.000 0.943 347 F CB 1.372 40.378 39.000 0.009 0.000 1.304 347 F HN 2.538 nan 8.300 nan 0.000 0.445 348 G N 3.484 112.000 108.800 -0.473 0.000 2.681 348 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.220 348 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.220 348 G C 0.070 174.900 174.900 -0.118 0.000 1.353 348 G CA 0.028 44.978 45.100 -0.249 0.000 0.872 348 G HN 0.694 nan 8.290 nan 0.000 0.557 349 D N -0.436 119.935 120.400 -0.049 0.000 2.182 349 D HA -0.076 4.562 4.640 -0.003 0.000 0.201 349 D C 1.826 178.135 176.300 0.014 0.000 0.986 349 D CA 1.626 55.615 54.000 -0.018 0.000 0.847 349 D CB -0.228 40.564 40.800 -0.014 0.000 0.942 349 D HN 0.551 nan 8.370 nan 0.000 0.467 350 H N 0.099 119.174 119.070 0.009 0.000 2.547 350 H HA 0.083 4.637 4.556 -0.003 0.000 0.266 350 H C 0.658 176.039 175.328 0.088 0.000 0.988 350 H CA -0.116 55.961 56.048 0.049 0.000 1.147 350 H CB 0.250 29.980 29.762 -0.055 0.000 1.365 350 H HN 0.059 nan 8.280 nan 0.000 0.589 351 R N 1.121 121.700 120.500 0.132 0.000 2.500 351 R HA -0.099 4.239 4.340 -0.003 0.000 0.281 351 R C 0.004 176.365 176.300 0.103 0.000 0.953 351 R CA -0.011 56.153 56.100 0.107 0.000 1.108 351 R CB 0.051 30.365 30.300 0.024 0.000 0.901 351 R HN 0.251 nan 8.270 nan 0.000 0.410 352 C N 6.480 125.866 119.300 0.143 0.000 1.912 352 C HA -0.127 4.332 4.460 -0.003 0.000 0.414 352 C C 2.253 177.238 174.990 -0.009 0.000 1.545 352 C CA 0.187 59.278 59.018 0.121 0.000 1.468 352 C CB -1.582 26.329 27.740 0.285 0.000 2.697 352 C HN 0.957 nan 8.230 nan 0.000 0.597 353 I N 4.964 125.513 120.570 -0.035 0.000 2.454 353 I HA -0.101 4.067 4.170 -0.003 0.000 0.254 353 I C 1.958 177.919 176.117 -0.260 0.000 1.156 353 I CA 1.913 63.113 61.300 -0.168 0.000 1.433 353 I CB 0.079 37.925 38.000 -0.257 0.000 1.082 353 I HN 0.873 nan 8.210 nan 0.000 0.432 354 A N -0.285 122.407 122.820 -0.212 0.000 2.460 354 A HA 0.049 4.367 4.320 -0.003 0.000 0.258 354 A C 1.817 179.340 177.584 -0.102 0.000 1.300 354 A CA -0.103 51.895 52.037 -0.066 0.000 0.913 354 A CB -0.396 18.605 19.000 0.002 0.000 1.031 354 A HN 0.525 nan 8.150 nan 0.000 0.512 355 E N 0.144 120.133 120.200 -0.351 0.000 2.070 355 E HA -0.287 4.062 4.350 -0.003 0.000 0.197 355 E C 1.426 177.601 176.600 -0.709 0.000 1.004 355 E CA 1.835 57.707 56.400 -0.879 0.000 0.805 355 E CB -0.210 28.883 29.700 -1.011 0.000 0.744 355 E HN 0.778 nan 8.360 nan 0.000 0.451 356 H N -0.161 118.791 119.070 -0.196 0.000 2.357 356 H HA -0.115 4.440 4.556 -0.003 0.000 0.301 356 H C 2.294 177.607 175.328 -0.025 0.000 1.082 356 H CA 1.291 57.277 56.048 -0.103 0.000 1.342 356 H CB -0.426 29.314 29.762 -0.037 0.000 1.389 356 H HN 0.249 nan 8.280 nan 0.000 0.511 357 L N 1.248 122.557 121.223 0.144 0.000 2.027 357 L HA -0.021 4.318 4.340 -0.003 0.000 0.206 357 L C 2.570 179.509 176.870 0.115 0.000 1.074 357 L CA 1.812 56.747 54.840 0.159 0.000 0.745 357 L CB -0.882 41.336 42.059 0.264 0.000 0.898 357 L HN 0.163 nan 8.230 nan 0.000 0.433 358 A N -0.398 122.477 122.820 0.092 0.000 1.883 358 A HA -0.241 4.078 4.320 -0.003 0.000 0.217 358 A C 2.343 180.016 177.584 0.148 0.000 1.186 358 A CA 2.086 54.214 52.037 0.152 0.000 0.624 358 A CB -0.583 18.600 19.000 0.305 0.000 0.822 358 A HN 0.519 nan 8.150 nan 0.000 0.444 359 K N -0.471 119.956 120.400 0.045 0.000 2.097 359 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 359 K C 2.303 178.971 176.600 0.114 0.000 1.049 359 K CA 1.043 57.382 56.287 0.086 0.000 0.933 359 K CB -0.316 32.172 32.500 -0.020 0.000 0.717 359 K HN 0.460 nan 8.250 nan 0.000 0.442 360 A N 1.788 124.663 122.820 0.092 0.000 1.902 360 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 360 A C 1.920 179.560 177.584 0.094 0.000 1.181 360 A CA 1.420 53.512 52.037 0.092 0.000 0.623 360 A CB -0.329 18.721 19.000 0.083 0.000 0.818 360 A HN 0.296 nan 8.150 nan 0.000 0.443 361 E N -0.172 120.083 120.200 0.093 0.000 2.051 361 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 361 E C 1.992 178.647 176.600 0.092 0.000 0.991 361 E CA 1.249 57.687 56.400 0.063 0.000 0.799 361 E CB -0.311 29.419 29.700 0.051 0.000 0.748 361 E HN 0.627 nan 8.360 nan 0.000 0.449 362 L N 0.615 121.944 121.223 0.177 0.000 2.056 362 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 362 L C 2.632 179.728 176.870 0.376 0.000 1.078 362 L CA 1.224 56.251 54.840 0.312 0.000 0.749 362 L CB -0.586 41.711 42.059 0.396 0.000 0.901 362 L HN 0.144 nan 8.230 nan 0.000 0.433 363 T N -1.175 113.551 114.554 0.287 0.000 2.746 363 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 363 T C 1.893 176.717 174.700 0.206 0.000 1.039 363 T CA 1.923 64.188 62.100 0.275 0.000 1.142 363 T CB -0.269 68.712 68.868 0.188 0.000 0.866 363 T HN 0.355 nan 8.240 nan 0.000 0.444 364 T N 1.672 116.303 114.554 0.128 0.000 2.777 364 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 364 T C 2.167 176.893 174.700 0.043 0.000 1.040 364 T CA 0.761 62.903 62.100 0.069 0.000 1.141 364 T CB -0.484 68.401 68.868 0.029 0.000 0.868 364 T HN 0.137 nan 8.240 nan 0.000 0.444 365 V N 0.687 120.605 119.914 0.008 0.000 2.261 365 V HA -0.111 4.008 4.120 -0.003 0.000 0.246 365 V C 1.943 177.888 176.094 -0.249 0.000 1.047 365 V CA 1.681 63.905 62.300 -0.127 0.000 1.015 365 V CB -0.634 31.000 31.823 -0.315 0.000 0.642 365 V HN 0.483 nan 8.190 nan 0.000 0.446 366 F N 0.502 120.581 119.950 0.214 0.000 2.802 366 F HA -0.017 4.508 4.527 -0.002 0.000 0.300 366 F C 2.261 178.154 175.800 0.154 0.000 1.168 366 F CA 0.841 58.967 58.000 0.211 0.000 1.433 366 F CB -0.193 38.981 39.000 0.290 0.000 1.115 366 F HN 0.269 nan 8.300 nan 0.000 0.582 367 S N -2.641 113.185 115.700 0.209 0.000 2.540 367 S HA 0.080 4.548 4.470 -0.003 0.000 0.218 367 S C 1.237 175.880 174.600 0.072 0.000 0.977 367 S CA 0.495 58.783 58.200 0.146 0.000 0.918 367 S CB -0.122 63.154 63.200 0.126 0.000 0.806 367 S HN 0.167 nan 8.310 nan 0.000 0.496 368 T N 1.454 116.021 114.554 0.022 0.000 3.075 368 T HA 0.266 4.615 4.350 -0.003 0.000 0.251 368 T C 1.327 175.929 174.700 -0.164 0.000 0.979 368 T CA 0.288 62.351 62.100 -0.062 0.000 1.033 368 T CB -0.403 68.421 68.868 -0.072 0.000 1.104 368 T HN 0.195 nan 8.240 nan 0.000 0.473 369 L N 1.524 122.605 121.223 -0.238 0.000 2.010 369 L HA -0.159 4.179 4.340 -0.003 0.000 0.219 369 L C 1.706 178.288 176.870 -0.479 0.000 1.077 369 L CA 2.088 56.641 54.840 -0.479 0.000 0.773 369 L CB -0.907 40.745 42.059 -0.679 0.000 0.892 369 L HN 0.375 nan 8.230 nan 0.000 0.436 370 Y N -1.687 118.579 120.300 -0.058 0.000 2.529 370 Y HA -0.016 4.532 4.550 -0.003 0.000 0.290 370 Y C 2.477 178.348 175.900 -0.049 0.000 1.177 370 Y CA 0.515 58.604 58.100 -0.019 0.000 1.305 370 Y CB -0.177 38.287 38.460 0.007 0.000 1.047 370 Y HN 0.344 nan 8.280 nan 0.000 0.522 371 Q N 0.619 120.412 119.800 -0.013 0.000 2.165 371 Q HA -0.060 4.278 4.340 -0.003 0.000 0.197 371 Q C 2.131 178.035 176.000 -0.161 0.000 0.952 371 Q CA 1.129 56.902 55.803 -0.050 0.000 0.848 371 Q CB 0.139 28.843 28.738 -0.056 0.000 0.931 371 Q HN 0.210 nan 8.270 nan 0.000 0.470 372 K N -0.751 119.448 120.400 -0.335 0.000 2.007 372 K HA 0.001 4.319 4.320 -0.003 0.000 0.206 372 K C -0.412 175.775 176.600 -0.690 0.000 1.047 372 K CA 1.050 56.948 56.287 -0.649 0.000 0.937 372 K CB 0.078 31.946 32.500 -1.053 0.000 0.718 372 K HN 0.119 nan 8.250 nan 0.000 0.438 373 F N 0.886 120.728 119.950 -0.180 0.000 2.366 373 F HA 0.321 4.846 4.527 -0.003 0.000 0.357 373 F C -1.919 173.885 175.800 0.006 0.000 1.107 373 F CA -2.382 55.555 58.000 -0.105 0.000 1.208 373 F CB 1.630 40.495 39.000 -0.226 0.000 1.464 373 F HN 0.036 nan 8.300 nan 0.000 0.501 374 P HA -0.131 nan 4.420 nan 0.000 0.222 374 P C 0.377 177.800 177.300 0.205 0.000 1.147 374 P CA 1.361 64.571 63.100 0.183 0.000 0.790 374 P CB 0.272 32.037 31.700 0.108 0.000 0.780 375 D N -1.011 119.514 120.400 0.209 0.000 2.463 375 D HA 0.101 4.740 4.640 -0.003 0.000 0.224 375 D C 0.451 176.861 176.300 0.184 0.000 1.174 375 D CA -0.412 53.689 54.000 0.168 0.000 0.829 375 D CB -0.015 40.857 40.800 0.120 0.000 0.993 375 D HN 0.121 nan 8.370 nan 0.000 0.497 376 L N 1.735 123.104 121.223 0.243 0.000 2.540 376 L HA 0.037 4.375 4.340 -0.003 0.000 0.276 376 L C 0.094 177.069 176.870 0.175 0.000 1.212 376 L CA 0.778 55.733 54.840 0.192 0.000 0.893 376 L CB 0.230 42.352 42.059 0.104 0.000 1.138 376 L HN -0.149 nan 8.230 nan 0.000 0.491 377 K N 4.008 124.473 120.400 0.108 0.000 2.498 377 K HA 0.421 4.740 4.320 -0.003 0.000 0.254 377 K C -1.567 175.060 176.600 0.045 0.000 0.933 377 K CA -0.873 55.460 56.287 0.076 0.000 0.806 377 K CB 1.875 34.401 32.500 0.043 0.000 1.301 377 K HN 0.378 nan 8.250 nan 0.000 0.432 378 V N 3.432 123.370 119.914 0.040 0.000 2.485 378 V HA 0.062 4.181 4.120 -0.003 0.000 0.287 378 V C 1.162 177.254 176.094 -0.004 0.000 1.022 378 V CA 0.465 62.775 62.300 0.016 0.000 1.067 378 V CB 0.760 32.590 31.823 0.010 0.000 0.967 378 V HN 0.921 nan 8.190 nan 0.000 0.479 379 A N 4.906 127.716 122.820 -0.017 0.000 2.261 379 A HA 0.383 4.701 4.320 -0.003 0.000 0.208 379 A C 0.401 177.968 177.584 -0.027 0.000 1.223 379 A CA 0.337 52.356 52.037 -0.029 0.000 0.833 379 A CB -0.027 18.945 19.000 -0.045 0.000 0.830 379 A HN 0.589 nan 8.150 nan 0.000 0.483 380 V N -0.143 119.757 119.914 -0.024 0.000 3.078 380 V HA 0.436 4.554 4.120 -0.003 0.000 0.311 380 V C -2.738 173.346 176.094 -0.017 0.000 1.138 380 V CA -2.169 60.117 62.300 -0.023 0.000 1.007 380 V CB 2.497 34.302 31.823 -0.029 0.000 1.045 380 V HN 0.161 nan 8.190 nan 0.000 0.432 381 P HA 0.192 nan 4.420 nan 0.000 0.264 381 P C 1.009 178.309 177.300 0.000 0.000 1.193 381 P CA 0.183 63.281 63.100 -0.003 0.000 0.763 381 P CB 0.391 32.092 31.700 0.001 0.000 0.810 382 L N 2.294 123.519 121.223 0.004 0.000 2.137 382 L HA -0.198 4.140 4.340 -0.003 0.000 0.213 382 L C 2.369 179.270 176.870 0.051 0.000 1.085 382 L CA 1.988 56.837 54.840 0.015 0.000 0.760 382 L CB -1.138 40.928 42.059 0.012 0.000 0.893 382 L HN 0.580 nan 8.230 nan 0.000 0.434 383 G N -0.650 108.179 108.800 0.049 0.000 2.559 383 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.216 383 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.216 383 G C 1.532 176.477 174.900 0.074 0.000 1.126 383 G CA 0.192 45.336 45.100 0.072 0.000 0.778 383 G HN 0.180 nan 8.290 nan 0.000 0.543 384 K N 0.047 120.471 120.400 0.039 0.000 2.358 384 K HA 0.270 4.588 4.320 -0.003 0.000 0.197 384 K C 0.676 177.269 176.600 -0.013 0.000 1.025 384 K CA -0.546 55.754 56.287 0.022 0.000 1.104 384 K CB 0.577 33.079 32.500 0.004 0.000 0.855 384 K HN 0.303 nan 8.250 nan 0.000 0.531 385 I N 2.707 123.246 120.570 -0.051 0.000 2.845 385 I HA -0.169 3.999 4.170 -0.003 0.000 0.296 385 I C 0.794 176.754 176.117 -0.262 0.000 1.216 385 I CA 0.136 61.298 61.300 -0.231 0.000 1.438 385 I CB 0.081 37.806 38.000 -0.459 0.000 1.342 385 I HN -0.020 nan 8.210 nan 0.000 0.577 386 N N 6.877 125.430 118.700 -0.244 0.000 2.555 386 N HA 0.129 4.868 4.740 -0.003 0.000 0.244 386 N C -0.924 174.480 175.510 -0.176 0.000 1.114 386 N CA 0.046 53.015 53.050 -0.136 0.000 0.963 386 N CB -0.050 38.388 38.487 -0.082 0.000 1.276 386 N HN 0.239 nan 8.380 nan 0.000 0.510 387 Y N 0.121 120.416 120.300 -0.008 0.000 2.295 387 Y HA 0.167 4.716 4.550 -0.002 0.000 0.331 387 Y C 1.710 177.601 175.900 -0.015 0.000 1.311 387 Y CA -0.584 57.508 58.100 -0.013 0.000 1.430 387 Y CB 0.452 38.906 38.460 -0.011 0.000 1.339 387 Y HN 0.295 nan 8.280 nan 0.000 0.552 388 T N -0.175 114.484 114.554 0.174 0.000 2.856 388 T HA 0.215 4.564 4.350 -0.003 0.000 0.306 388 T C -2.539 172.202 174.700 0.067 0.000 1.062 388 T CA -1.709 60.439 62.100 0.079 0.000 1.083 388 T CB 0.328 69.227 68.868 0.051 0.000 0.984 388 T HN 0.246 nan 8.240 nan 0.000 0.542 389 P HA 0.094 nan 4.420 nan 0.000 0.265 389 P C 1.002 178.302 177.300 0.002 0.000 1.187 389 P CA -0.156 62.953 63.100 0.015 0.000 0.766 389 P CB 0.265 31.964 31.700 -0.001 0.000 0.820 390 L N 1.754 122.973 121.223 -0.008 0.000 2.349 390 L HA -0.183 4.156 4.340 -0.003 0.000 0.220 390 L C 1.662 178.509 176.870 -0.039 0.000 1.130 390 L CA 1.326 56.149 54.840 -0.028 0.000 0.791 390 L CB -0.799 41.239 42.059 -0.034 0.000 0.918 390 L HN 0.514 nan 8.230 nan 0.000 0.444 391 N N -0.508 118.168 118.700 -0.040 0.000 2.370 391 N HA -0.011 4.728 4.740 -0.003 0.000 0.198 391 N C 0.487 175.954 175.510 -0.072 0.000 1.156 391 N CA 0.132 53.145 53.050 -0.061 0.000 0.839 391 N CB 0.225 38.679 38.487 -0.056 0.000 0.989 391 N HN 0.162 nan 8.380 nan 0.000 0.468 392 R N -0.096 120.374 120.500 -0.050 0.000 2.960 392 R HA 0.334 4.673 4.340 -0.003 0.000 0.249 392 R C -0.568 175.714 176.300 -0.029 0.000 1.192 392 R CA -0.701 55.372 56.100 -0.045 0.000 1.035 392 R CB 0.406 30.688 30.300 -0.029 0.000 1.234 392 R HN 0.123 nan 8.270 nan 0.000 0.493 393 D N 0.751 121.138 120.400 -0.021 0.000 2.400 393 D HA -0.025 4.614 4.640 -0.003 0.000 0.238 393 D C -0.045 176.260 176.300 0.009 0.000 1.157 393 D CA 0.160 54.158 54.000 -0.002 0.000 0.889 393 D CB 1.198 41.995 40.800 -0.006 0.000 1.199 393 D HN 0.020 nan 8.370 nan 0.000 0.436 394 V N 1.079 121.006 119.914 0.022 0.000 2.763 394 V HA 0.485 4.604 4.120 -0.003 0.000 0.306 394 V C 0.587 176.698 176.094 0.028 0.000 1.059 394 V CA 0.990 63.305 62.300 0.026 0.000 1.138 394 V CB 0.614 32.460 31.823 0.039 0.000 0.940 394 V HN 0.738 nan 8.190 nan 0.000 0.489 395 G N 5.345 114.186 108.800 0.069 0.000 2.349 395 G HA2 0.441 4.399 3.960 -0.003 0.000 0.294 395 G HA3 0.441 4.399 3.960 -0.003 0.000 0.294 395 G C -1.784 173.183 174.900 0.112 0.000 1.380 395 G CA -0.700 44.435 45.100 0.058 0.000 0.811 395 G HN 0.783 nan 8.290 nan 0.000 0.519 396 I N 0.694 121.279 120.570 0.025 0.000 2.533 396 I HA 0.276 4.444 4.170 -0.003 0.000 0.290 396 I C 1.007 177.097 176.117 -0.044 0.000 1.056 396 I CA -0.873 60.394 61.300 -0.055 0.000 1.057 396 I CB 2.329 40.248 38.000 -0.134 0.000 1.240 396 I HN 0.292 nan 8.210 nan 0.000 0.423 397 V N 3.681 123.565 119.914 -0.050 0.000 2.323 397 V HA -0.119 3.999 4.120 -0.003 0.000 0.244 397 V C 0.228 176.297 176.094 -0.041 0.000 1.041 397 V CA 1.602 63.882 62.300 -0.035 0.000 1.025 397 V CB -0.664 31.143 31.823 -0.026 0.000 0.656 397 V HN 0.982 nan 8.190 nan 0.000 0.451 398 D N -1.826 118.538 120.400 -0.060 0.000 2.661 398 D HA 0.521 5.160 4.640 -0.003 0.000 0.228 398 D C -1.234 175.025 176.300 -0.068 0.000 1.210 398 D CA -0.589 53.381 54.000 -0.050 0.000 0.826 398 D CB 2.175 42.952 40.800 -0.037 0.000 1.542 398 D HN -0.024 nan 8.370 nan 0.000 0.447 399 L N 1.275 122.471 121.223 -0.045 0.000 2.529 399 L HA 0.493 4.831 4.340 -0.003 0.000 0.260 399 L C -2.865 173.990 176.870 -0.024 0.000 0.997 399 L CA -1.576 53.236 54.840 -0.046 0.000 0.885 399 L CB 1.897 43.937 42.059 -0.032 0.000 1.185 399 L HN 0.293 nan 8.230 nan 0.000 0.442 400 P HA 0.317 nan 4.420 nan 0.000 0.271 400 P C -1.051 176.240 177.300 -0.015 0.000 1.220 400 P CA -0.028 63.059 63.100 -0.022 0.000 0.768 400 P CB 1.081 32.762 31.700 -0.031 0.000 0.848 401 V N 2.317 122.229 119.914 -0.003 0.000 3.078 401 V HA 0.771 4.889 4.120 -0.003 0.000 0.311 401 V C -0.475 175.609 176.094 -0.016 0.000 1.138 401 V CA -1.082 61.225 62.300 0.012 0.000 1.007 401 V CB 2.424 34.270 31.823 0.039 0.000 1.045 401 V HN 0.470 nan 8.190 nan 0.000 0.432 402 I N 0.646 121.188 120.570 -0.046 0.000 2.934 402 I HA 0.951 5.119 4.170 -0.003 0.000 0.306 402 I C -0.981 175.048 176.117 -0.147 0.000 1.110 402 I CA -0.724 60.423 61.300 -0.255 0.000 1.019 402 I CB 2.115 39.984 38.000 -0.219 0.000 1.227 402 I HN 1.001 nan 8.210 nan 0.000 0.434 403 F N 0.000 119.835 119.950 -0.192 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.895 58.000 -0.175 0.000 1.383 403 F CB 0.000 38.711 39.000 -0.483 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574