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 3i4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAANASSAE AYRVLSRAFR FDNEDQKLWW HSTAPMFAKM LETANYTTPC DATA SEQUENCE QYQYLITYKE CVIPSLGCYP TNSAPRWLSI LTRYGTPFEL SLNCSNSIVR DATA SEQUENCE YTFEPINQHT GTDKDPFNTH AIWESLQHLL PLEKSIDLEW FRHFKHDLTL DATA SEQUENCE NSEESAFLAH NDRLVGGTIR TQNKLALDLK DGRFALKTYI YPALKAVVTG DATA SEQUENCE KTIHELVFGS VRRLAVREPR ILPPLNMLEE YIRSRGSKST ASPRLVSCDL DATA SEQUENCE TSPAKSRIKI YLLEQMVSLE AMEDLWTLGG RRRDASTLEG LSLVRELWDL DATA SEQUENCE IQLSPGLKSY PAPYLPLGVI PDERLPLMAN FTLHQNDPVP EPQVYFTTFG DATA SEQUENCE MNDMAVADAL TTFFERRGWS EMARTYETTL KSYYPHADHD KLNYLHAYIS DATA SEQUENCE FSYRDRTPYL SVYLQSFETG DWAVAXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.962 123.374 120.400 0.020 0.000 2.550 2 K HA 0.425 4.744 4.320 -0.001 0.000 0.280 2 K C -0.656 175.952 176.600 0.013 0.000 0.987 2 K CA 0.955 57.256 56.287 0.022 0.000 1.048 2 K CB 0.517 33.031 32.500 0.023 0.000 0.879 2 K HN 0.677 nan 8.250 nan 0.000 0.491 3 A N 3.125 125.951 122.820 0.010 0.000 2.330 3 A HA 0.660 4.980 4.320 -0.001 0.000 0.329 3 A C -0.683 176.889 177.584 -0.021 0.000 1.135 3 A CA -0.453 51.580 52.037 -0.008 0.000 0.817 3 A CB 1.249 20.247 19.000 -0.004 0.000 1.269 3 A HN 0.905 nan 8.150 nan 0.000 0.469 4 A N 1.248 124.044 122.820 -0.039 0.000 2.531 4 A HA 0.414 4.734 4.320 -0.001 0.000 0.236 4 A C 0.218 177.766 177.584 -0.060 0.000 1.062 4 A CA 0.240 52.250 52.037 -0.046 0.000 0.760 4 A CB -0.254 18.707 19.000 -0.065 0.000 0.995 4 A HN 0.844 nan 8.150 nan 0.000 0.501 5 N N 1.025 119.701 118.700 -0.040 0.000 2.533 5 N HA 0.402 5.142 4.740 -0.001 0.000 0.289 5 N C 0.492 175.994 175.510 -0.013 0.000 1.103 5 N CA 0.158 53.180 53.050 -0.046 0.000 0.877 5 N CB 1.736 40.207 38.487 -0.027 0.000 1.419 5 N HN 0.591 nan 8.380 nan 0.000 0.517 6 A N 2.339 125.145 122.820 -0.024 0.000 2.032 6 A HA -0.114 4.206 4.320 -0.001 0.000 0.221 6 A C 1.813 179.385 177.584 -0.021 0.000 1.165 6 A CA 1.674 53.709 52.037 -0.003 0.000 0.645 6 A CB -0.291 18.724 19.000 0.024 0.000 0.807 6 A HN 0.623 nan 8.150 nan 0.000 0.453 7 S N -0.010 115.687 115.700 -0.005 0.000 2.547 7 S HA -0.074 4.396 4.470 -0.001 0.000 0.235 7 S C 1.953 176.712 174.600 0.265 0.000 0.980 7 S CA 1.183 59.449 58.200 0.109 0.000 0.941 7 S CB -0.326 62.966 63.200 0.153 0.000 0.763 7 S HN 0.902 nan 8.310 nan 0.000 0.532 8 S N 0.874 116.667 115.700 0.155 0.000 2.548 8 S HA 0.420 4.890 4.470 -0.001 0.000 0.215 8 S C 0.731 175.419 174.600 0.147 0.000 0.976 8 S CA -0.021 58.265 58.200 0.143 0.000 0.908 8 S CB -0.112 63.139 63.200 0.084 0.000 0.781 8 S HN 0.396 nan 8.310 nan 0.000 0.519 9 A N 1.982 124.900 122.820 0.163 0.000 2.566 9 A HA 0.160 4.479 4.320 -0.001 0.000 0.245 9 A C 1.211 178.884 177.584 0.149 0.000 1.056 9 A CA 0.218 52.334 52.037 0.131 0.000 0.757 9 A CB -0.178 18.887 19.000 0.108 0.000 0.979 9 A HN 0.645 nan 8.150 nan 0.000 0.508 10 E N 2.952 123.201 120.200 0.082 0.000 2.077 10 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 10 E C 2.017 178.654 176.600 0.063 0.000 0.989 10 E CA 1.349 57.793 56.400 0.072 0.000 0.800 10 E CB -0.134 29.605 29.700 0.064 0.000 0.746 10 E HN 0.846 nan 8.360 nan 0.000 0.452 11 A N 0.436 123.231 122.820 -0.041 0.000 1.933 11 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 11 A C 2.057 179.701 177.584 0.099 0.000 1.175 11 A CA 1.544 53.461 52.037 -0.199 0.000 0.628 11 A CB -0.937 17.749 19.000 -0.522 0.000 0.814 11 A HN 0.625 nan 8.150 nan 0.000 0.444 12 Y N 0.623 120.955 120.300 0.053 0.000 2.181 12 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 12 Y C 2.383 178.449 175.900 0.277 0.000 1.146 12 Y CA 1.989 60.190 58.100 0.169 0.000 1.164 12 Y CB -0.358 38.102 38.460 0.001 0.000 0.982 12 Y HN 0.236 nan 8.280 nan 0.000 0.515 13 R N -0.527 119.894 120.500 -0.132 0.000 2.090 13 R HA -0.077 4.262 4.340 -0.001 0.000 0.228 13 R C 2.238 178.491 176.300 -0.078 0.000 1.110 13 R CA 1.436 57.408 56.100 -0.213 0.000 0.973 13 R CB -0.616 29.652 30.300 -0.054 0.000 0.869 13 R HN 0.307 nan 8.270 nan 0.000 0.440 14 V N 1.764 121.690 119.914 0.020 0.000 2.307 14 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 14 V C 2.403 178.442 176.094 -0.091 0.000 1.045 14 V CA 1.608 63.922 62.300 0.023 0.000 1.024 14 V CB -0.438 31.485 31.823 0.168 0.000 0.651 14 V HN 0.262 nan 8.190 nan 0.000 0.449 15 L N -0.114 121.056 121.223 -0.089 0.000 2.083 15 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 15 L C 2.641 179.166 176.870 -0.575 0.000 1.083 15 L CA 1.590 56.097 54.840 -0.555 0.000 0.752 15 L CB -0.645 41.142 42.059 -0.453 0.000 0.899 15 L HN 0.320 nan 8.230 nan 0.000 0.433 16 S N -0.205 115.454 115.700 -0.069 0.000 2.383 16 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 16 S C 1.978 176.600 174.600 0.037 0.000 1.030 16 S CA 1.347 59.624 58.200 0.128 0.000 1.002 16 S CB -0.252 63.068 63.200 0.200 0.000 0.829 16 S HN 0.404 nan 8.310 nan 0.000 0.467 17 R N 0.607 121.072 120.500 -0.058 0.000 2.236 17 R HA 0.200 4.539 4.340 -0.001 0.000 0.208 17 R C 2.156 178.391 176.300 -0.108 0.000 1.036 17 R CA 0.867 56.935 56.100 -0.053 0.000 1.001 17 R CB -0.152 30.114 30.300 -0.057 0.000 0.896 17 R HN 0.389 nan 8.270 nan 0.000 0.464 18 A N 0.195 122.874 122.820 -0.235 0.000 2.014 18 A HA 0.158 4.478 4.320 -0.001 0.000 0.210 18 A C 0.163 177.626 177.584 -0.202 0.000 1.188 18 A CA 0.080 51.958 52.037 -0.266 0.000 0.731 18 A CB 0.233 18.988 19.000 -0.408 0.000 0.858 18 A HN 0.029 nan 8.150 nan 0.000 0.464 19 F N 0.964 120.737 119.950 -0.295 0.000 2.412 19 F HA 0.406 4.933 4.527 -0.001 0.000 0.348 19 F C 0.950 176.459 175.800 -0.485 0.000 1.102 19 F CA -1.108 56.577 58.000 -0.526 0.000 1.196 19 F CB 0.588 39.021 39.000 -0.945 0.000 1.144 19 F HN 0.141 nan 8.300 nan 0.000 0.541 20 R N 3.563 123.902 120.500 -0.268 0.000 2.265 20 R HA 0.420 4.760 4.340 -0.001 0.000 0.314 20 R C -1.822 174.147 176.300 -0.552 0.000 1.053 20 R CA -0.199 55.741 56.100 -0.267 0.000 0.931 20 R CB 0.249 30.442 30.300 -0.178 0.000 1.024 20 R HN 0.408 nan 8.270 nan 0.000 0.457 21 F N 2.935 122.848 119.950 -0.062 0.000 2.493 21 F HA 0.249 4.776 4.527 -0.001 0.000 0.329 21 F C 0.393 176.169 175.800 -0.039 0.000 1.126 21 F CA -0.749 57.206 58.000 -0.075 0.000 0.937 21 F CB 2.142 41.123 39.000 -0.031 0.000 1.146 21 F HN 0.586 nan 8.300 nan 0.000 0.442 22 D N 0.970 121.439 120.400 0.116 0.000 2.360 22 D HA 0.045 4.685 4.640 -0.001 0.000 0.210 22 D C -0.120 176.230 176.300 0.084 0.000 1.047 22 D CA 0.591 54.632 54.000 0.069 0.000 0.854 22 D CB 0.117 40.925 40.800 0.014 0.000 0.936 22 D HN 0.583 nan 8.370 nan 0.000 0.514 23 N N -1.230 117.543 118.700 0.121 0.000 2.525 23 N HA 0.128 4.867 4.740 -0.001 0.000 0.270 23 N C 0.486 176.057 175.510 0.102 0.000 1.321 23 N CA -0.535 52.575 53.050 0.100 0.000 0.797 23 N CB 1.476 40.014 38.487 0.086 0.000 1.529 23 N HN -0.442 nan 8.380 nan 0.000 0.491 24 E N -0.072 120.172 120.200 0.072 0.000 2.110 24 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 24 E C 0.456 177.085 176.600 0.049 0.000 0.988 24 E CA 1.468 57.893 56.400 0.041 0.000 0.804 24 E CB -0.257 29.465 29.700 0.038 0.000 0.745 24 E HN 0.636 nan 8.360 nan 0.000 0.458 25 D N 0.045 120.517 120.400 0.120 0.000 2.117 25 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 25 D C 1.940 178.411 176.300 0.285 0.000 0.987 25 D CA 1.034 55.163 54.000 0.215 0.000 0.829 25 D CB -0.107 40.855 40.800 0.271 0.000 0.961 25 D HN 0.377 nan 8.370 nan 0.000 0.460 26 Q N 0.529 120.465 119.800 0.226 0.000 2.084 26 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 26 Q C 2.194 178.180 176.000 -0.023 0.000 0.978 26 Q CA 0.993 56.928 55.803 0.220 0.000 0.844 26 Q CB -0.049 28.826 28.738 0.229 0.000 0.898 26 Q HN 0.182 nan 8.270 nan 0.000 0.426 27 K N 0.987 121.186 120.400 -0.335 0.000 2.063 27 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 27 K C 1.989 178.467 176.600 -0.204 0.000 1.048 27 K CA 1.034 56.828 56.287 -0.821 0.000 0.928 27 K CB -0.057 32.142 32.500 -0.502 0.000 0.713 27 K HN 0.130 nan 8.250 nan 0.000 0.442 28 L N -0.850 120.314 121.223 -0.098 0.000 2.027 28 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 28 L C 2.319 179.100 176.870 -0.149 0.000 1.074 28 L CA 1.378 56.105 54.840 -0.188 0.000 0.745 28 L CB -0.526 41.203 42.059 -0.551 0.000 0.898 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 W N -0.195 121.130 121.300 0.042 0.000 2.335 29 W HA -0.288 4.372 4.660 -0.001 0.000 0.311 29 W C 2.614 179.168 176.519 0.059 0.000 1.213 29 W CA 1.232 58.675 57.345 0.164 0.000 1.274 29 W CB -0.403 29.138 29.460 0.135 0.000 1.148 29 W HN 0.334 nan 8.180 nan 0.000 0.498 30 W N 0.092 121.457 121.300 0.108 0.000 2.333 30 W HA -0.253 4.406 4.660 -0.001 0.000 0.316 30 W C 1.957 178.503 176.519 0.045 0.000 1.215 30 W CA 1.973 59.335 57.345 0.030 0.000 1.278 30 W CB -0.920 28.482 29.460 -0.097 0.000 1.154 30 W HN 0.001 nan 8.180 nan 0.000 0.486 31 H N -0.369 118.774 119.070 0.120 0.000 2.462 31 H HA -0.094 4.462 4.556 -0.001 0.000 0.292 31 H C 2.498 177.841 175.328 0.025 0.000 1.049 31 H CA 1.578 57.676 56.048 0.083 0.000 1.334 31 H CB -0.478 29.437 29.762 0.254 0.000 1.404 31 H HN 0.144 nan 8.280 nan 0.000 0.544 32 S N 0.140 115.869 115.700 0.049 0.000 2.383 32 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 32 S C 2.246 176.705 174.600 -0.234 0.000 1.026 32 S CA 1.878 59.869 58.200 -0.348 0.000 0.981 32 S CB -0.050 62.702 63.200 -0.747 0.000 0.818 32 S HN 0.687 nan 8.310 nan 0.000 0.472 33 T N -1.815 112.680 114.554 -0.099 0.000 3.018 33 T HA 0.469 4.818 4.350 -0.001 0.000 0.246 33 T C 1.902 176.477 174.700 -0.208 0.000 1.026 33 T CA 0.604 62.676 62.100 -0.047 0.000 1.081 33 T CB -0.403 68.517 68.868 0.087 0.000 0.970 33 T HN 0.287 nan 8.240 nan 0.000 0.475 34 A N 2.889 125.434 122.820 -0.457 0.000 1.972 34 A HA 0.182 4.501 4.320 -0.001 0.000 0.219 34 A C 0.107 177.294 177.584 -0.662 0.000 1.169 34 A CA 1.030 52.648 52.037 -0.698 0.000 0.635 34 A CB -1.506 16.436 19.000 -1.764 0.000 0.810 34 A HN 0.438 nan 8.150 nan 0.000 0.446 35 P HA -0.191 nan 4.420 nan 0.000 0.215 35 P C 1.909 179.005 177.300 -0.339 0.000 1.157 35 P CA 1.557 64.203 63.100 -0.756 0.000 0.868 35 P CB -0.191 31.089 31.700 -0.699 0.000 0.788 36 M N -2.254 117.139 119.600 -0.345 0.000 2.132 36 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 36 M C 1.977 178.088 176.300 -0.315 0.000 1.065 36 M CA 1.826 56.866 55.300 -0.434 0.000 1.122 36 M CB -0.606 31.602 32.600 -0.652 0.000 1.365 36 M HN -0.207 nan 8.290 nan 0.000 0.411 37 F N 1.404 121.125 119.950 -0.382 0.000 2.069 37 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 37 F C 2.422 178.092 175.800 -0.216 0.000 1.113 37 F CA 1.483 59.299 58.000 -0.307 0.000 1.214 37 F CB -1.187 37.602 39.000 -0.352 0.000 0.978 37 F HN 0.254 nan 8.300 nan 0.000 0.474 38 A N -0.287 122.521 122.820 -0.020 0.000 1.930 38 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 38 A C 2.185 179.779 177.584 0.018 0.000 1.175 38 A CA 1.843 53.853 52.037 -0.046 0.000 0.627 38 A CB -0.691 18.299 19.000 -0.016 0.000 0.815 38 A HN 0.324 nan 8.150 nan 0.000 0.443 39 K N -0.247 120.179 120.400 0.044 0.000 2.097 39 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 39 K C 1.960 178.667 176.600 0.178 0.000 1.050 39 K CA 1.827 58.185 56.287 0.120 0.000 0.938 39 K CB -0.423 32.190 32.500 0.188 0.000 0.718 39 K HN 0.482 nan 8.250 nan 0.000 0.442 40 M N -0.084 119.618 119.600 0.169 0.000 2.132 40 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 40 M C 1.675 178.033 176.300 0.095 0.000 1.065 40 M CA 1.491 56.890 55.300 0.165 0.000 1.122 40 M CB -0.094 32.523 32.600 0.027 0.000 1.365 40 M HN 0.194 nan 8.290 nan 0.000 0.411 41 L N 0.025 121.268 121.223 0.033 0.000 2.013 41 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 41 L C 2.362 179.309 176.870 0.128 0.000 1.073 41 L CA 1.685 56.479 54.840 -0.075 0.000 0.753 41 L CB -0.852 41.109 42.059 -0.162 0.000 0.890 41 L HN 0.393 nan 8.230 nan 0.000 0.432 42 E N -0.413 119.846 120.200 0.099 0.000 2.051 42 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 42 E C 2.141 178.813 176.600 0.120 0.000 0.991 42 E CA 1.996 58.459 56.400 0.105 0.000 0.799 42 E CB -0.078 29.663 29.700 0.068 0.000 0.748 42 E HN 0.616 nan 8.360 nan 0.000 0.449 43 T N -1.508 113.114 114.554 0.113 0.000 3.023 43 T HA 0.108 4.458 4.350 -0.001 0.000 0.266 43 T C 1.739 176.508 174.700 0.115 0.000 1.093 43 T CA 0.715 62.872 62.100 0.095 0.000 1.129 43 T CB 0.146 69.056 68.868 0.069 0.000 0.899 43 T HN 0.098 nan 8.240 nan 0.000 0.491 44 A N 1.599 124.524 122.820 0.175 0.000 2.259 44 A HA 0.242 4.562 4.320 -0.001 0.000 0.208 44 A C 1.001 178.719 177.584 0.223 0.000 1.201 44 A CA -0.067 52.099 52.037 0.215 0.000 0.824 44 A CB -0.630 18.570 19.000 0.333 0.000 0.838 44 A HN 0.530 nan 8.150 nan 0.000 0.485 45 N N -1.593 117.223 118.700 0.194 0.000 2.776 45 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 45 N C -1.118 174.466 175.510 0.122 0.000 1.111 45 N CA 0.760 53.883 53.050 0.122 0.000 0.711 45 N CB -1.786 36.724 38.487 0.038 0.000 1.065 45 N HN 0.560 nan 8.380 nan 0.000 0.556 46 Y N 1.493 121.837 120.300 0.075 0.000 2.511 46 Y HA 0.036 4.586 4.550 -0.001 0.000 0.332 46 Y C 1.868 177.817 175.900 0.081 0.000 1.177 46 Y CA 0.146 58.310 58.100 0.108 0.000 1.422 46 Y CB 0.392 38.950 38.460 0.164 0.000 1.271 46 Y HN 0.076 nan 8.280 nan 0.000 0.550 47 T N -1.204 113.452 114.554 0.170 0.000 2.855 47 T HA -0.035 4.314 4.350 -0.001 0.000 0.322 47 T C 1.340 176.125 174.700 0.142 0.000 1.088 47 T CA -0.077 62.098 62.100 0.125 0.000 1.104 47 T CB 0.646 69.568 68.868 0.090 0.000 0.996 47 T HN 0.758 nan 8.240 nan 0.000 0.549 48 T N 3.161 117.783 114.554 0.112 0.000 2.665 48 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 48 T C -0.743 174.075 174.700 0.196 0.000 1.035 48 T CA 1.751 63.916 62.100 0.109 0.000 1.151 48 T CB -1.332 67.626 68.868 0.150 0.000 0.862 48 T HN 0.608 nan 8.240 nan 0.000 0.438 49 P HA 0.009 nan 4.420 nan 0.000 0.216 49 P C 1.457 178.836 177.300 0.131 0.000 1.150 49 P CA 0.761 63.985 63.100 0.205 0.000 0.837 49 P CB -0.170 31.593 31.700 0.105 0.000 0.786 50 C N -1.254 118.107 119.300 0.101 0.000 2.440 50 C HA -0.112 4.347 4.460 -0.001 0.000 0.278 50 C C 2.700 177.745 174.990 0.091 0.000 1.295 50 C CA 0.786 59.830 59.018 0.043 0.000 1.738 50 C CB -1.582 26.326 27.740 0.279 0.000 1.987 50 C HN 0.314 nan 8.230 nan 0.000 0.492 51 Q N -0.570 119.304 119.800 0.123 0.000 2.045 51 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 51 Q C 1.946 177.897 176.000 -0.082 0.000 0.991 51 Q CA 2.148 57.942 55.803 -0.015 0.000 0.851 51 Q CB -0.354 28.284 28.738 -0.167 0.000 0.911 51 Q HN 0.747 nan 8.270 nan 0.000 0.418 52 Y N 0.814 121.132 120.300 0.030 0.000 2.128 52 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 52 Y C 2.601 178.499 175.900 -0.004 0.000 1.154 52 Y CA 1.735 59.840 58.100 0.009 0.000 1.149 52 Y CB -0.592 37.857 38.460 -0.020 0.000 0.976 52 Y HN 0.228 nan 8.280 nan 0.000 0.505 53 Q N -0.777 119.064 119.800 0.069 0.000 2.061 53 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 53 Q C 1.827 177.813 176.000 -0.023 0.000 0.984 53 Q CA 2.118 57.888 55.803 -0.056 0.000 0.846 53 Q CB -0.426 28.156 28.738 -0.260 0.000 0.902 53 Q HN 0.523 nan 8.270 nan 0.000 0.421 54 Y N 0.357 120.738 120.300 0.135 0.000 2.263 54 Y HA -0.100 4.450 4.550 -0.001 0.000 0.292 54 Y C 2.064 177.976 175.900 0.021 0.000 1.130 54 Y CA 0.783 58.950 58.100 0.112 0.000 1.179 54 Y CB -0.209 38.301 38.460 0.084 0.000 0.998 54 Y HN 0.123 nan 8.280 nan 0.000 0.532 55 L N -1.011 120.262 121.223 0.084 0.000 2.109 55 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 55 L C 2.088 179.171 176.870 0.355 0.000 1.086 55 L CA 1.029 55.940 54.840 0.118 0.000 0.760 55 L CB -0.494 41.680 42.059 0.192 0.000 0.910 55 L HN 0.175 nan 8.230 nan 0.000 0.437 56 I N -0.666 120.084 120.570 0.301 0.000 2.202 56 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 56 I C 2.506 178.691 176.117 0.113 0.000 1.091 56 I CA 1.443 62.905 61.300 0.270 0.000 1.368 56 I CB -0.491 37.648 38.000 0.231 0.000 1.058 56 I HN 0.179 nan 8.210 nan 0.000 0.410 57 T N 0.044 114.692 114.554 0.157 0.000 2.720 57 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 57 T C 1.773 176.542 174.700 0.115 0.000 1.037 57 T CA 1.736 63.914 62.100 0.130 0.000 1.144 57 T CB -0.483 68.494 68.868 0.182 0.000 0.864 57 T HN 0.341 nan 8.240 nan 0.000 0.444 58 Y N 2.559 122.904 120.300 0.076 0.000 2.053 58 Y HA -0.176 4.373 4.550 -0.001 0.000 0.277 58 Y C 2.496 178.346 175.900 -0.084 0.000 1.159 58 Y CA 1.649 59.758 58.100 0.015 0.000 1.125 58 Y CB -0.390 38.089 38.460 0.033 0.000 0.969 58 Y HN -0.078 nan 8.280 nan 0.000 0.492 59 K N 0.699 120.938 120.400 -0.269 0.000 2.026 59 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 59 K C 1.865 178.160 176.600 -0.509 0.000 1.048 59 K CA 2.240 58.219 56.287 -0.514 0.000 0.929 59 K CB -0.268 31.742 32.500 -0.816 0.000 0.713 59 K HN 0.605 nan 8.250 nan 0.000 0.439 60 E N -0.908 119.060 120.200 -0.387 0.000 2.170 60 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 60 E C 2.021 178.471 176.600 -0.250 0.000 0.981 60 E CA 0.868 57.071 56.400 -0.329 0.000 0.830 60 E CB 0.185 29.742 29.700 -0.239 0.000 0.775 60 E HN 0.339 nan 8.360 nan 0.000 0.470 61 C N -0.368 118.827 119.300 -0.175 0.000 2.700 61 C HA 0.169 4.629 4.460 -0.001 0.000 0.297 61 C C 2.321 177.240 174.990 -0.120 0.000 1.293 61 C CA -0.236 58.732 59.018 -0.083 0.000 1.756 61 C CB 0.167 27.926 27.740 0.032 0.000 2.210 61 C HN 0.170 nan 8.230 nan 0.000 0.553 62 V N 0.288 120.032 119.914 -0.284 0.000 2.806 62 V HA 0.117 4.237 4.120 -0.001 0.000 0.239 62 V C 2.071 177.825 176.094 -0.568 0.000 1.113 62 V CA 0.831 62.824 62.300 -0.512 0.000 1.137 62 V CB -0.345 31.150 31.823 -0.546 0.000 0.865 62 V HN 0.380 nan 8.190 nan 0.000 0.482 63 I N 1.112 121.275 120.570 -0.677 0.000 2.194 63 I HA -0.189 3.981 4.170 -0.001 0.000 0.246 63 I C -0.516 175.400 176.117 -0.336 0.000 1.093 63 I CA 1.883 62.818 61.300 -0.609 0.000 1.355 63 I CB -1.221 36.470 38.000 -0.516 0.000 1.046 63 I HN 0.358 nan 8.210 nan 0.000 0.413 64 P HA -0.055 nan 4.420 nan 0.000 0.230 64 P C 1.013 178.285 177.300 -0.047 0.000 1.158 64 P CA 1.112 64.152 63.100 -0.101 0.000 0.769 64 P CB 0.087 31.721 31.700 -0.111 0.000 0.807 65 S N -1.170 114.485 115.700 -0.075 0.000 2.582 65 S HA 0.232 4.701 4.470 -0.001 0.000 0.234 65 S C 1.067 175.667 174.600 0.000 0.000 0.961 65 S CA -0.060 58.159 58.200 0.032 0.000 0.953 65 S CB -0.461 62.846 63.200 0.178 0.000 0.800 65 S HN 0.142 nan 8.310 nan 0.000 0.471 66 L N 1.240 122.354 121.223 -0.182 0.000 2.628 66 L HA 0.312 4.651 4.340 -0.001 0.000 0.229 66 L C 1.358 178.271 176.870 0.071 0.000 1.137 66 L CA -0.144 54.537 54.840 -0.266 0.000 0.909 66 L CB -0.815 40.560 42.059 -1.140 0.000 1.137 66 L HN 0.427 nan 8.230 nan 0.000 0.470 67 G N 0.566 109.447 108.800 0.135 0.000 2.697 67 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.240 67 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.240 67 G C 0.210 175.349 174.900 0.399 0.000 1.346 67 G CA -0.443 44.795 45.100 0.231 0.000 0.887 67 G HN 0.458 nan 8.290 nan 0.000 0.569 68 C N -1.375 118.113 119.300 0.314 0.000 2.727 68 C HA 0.529 4.988 4.460 -0.001 0.000 0.401 68 C C 1.039 176.226 174.990 0.327 0.000 1.294 68 C CA -0.693 58.501 59.018 0.294 0.000 2.134 68 C CB -0.363 27.487 27.740 0.184 0.000 2.724 68 C HN 1.266 nan 8.230 nan 0.000 0.677 69 Y N 3.597 123.944 120.300 0.079 0.000 2.544 69 Y HA 0.346 4.896 4.550 -0.001 0.000 0.330 69 Y C -1.992 173.846 175.900 -0.103 0.000 1.136 69 Y CA -1.414 56.541 58.100 -0.243 0.000 1.417 69 Y CB 0.077 38.385 38.460 -0.254 0.000 1.229 69 Y HN 0.612 nan 8.280 nan 0.000 0.532 70 P HA 0.173 nan 4.420 nan 0.000 0.271 70 P C -1.002 176.140 177.300 -0.264 0.000 1.226 70 P CA 0.058 62.895 63.100 -0.440 0.000 0.765 70 P CB 0.792 32.186 31.700 -0.510 0.000 0.835 71 T N -1.061 113.457 114.554 -0.060 0.000 2.841 71 T HA 0.356 4.705 4.350 -0.001 0.000 0.296 71 T C 0.632 175.352 174.700 0.033 0.000 1.166 71 T CA -0.781 61.346 62.100 0.044 0.000 1.007 71 T CB 1.063 69.993 68.868 0.104 0.000 1.253 71 T HN 0.027 nan 8.240 nan 0.000 0.511 72 N N 0.454 119.188 118.700 0.057 0.000 2.467 72 N HA 0.040 4.780 4.740 -0.001 0.000 0.184 72 N C 1.658 177.199 175.510 0.051 0.000 1.106 72 N CA 0.865 53.949 53.050 0.057 0.000 0.892 72 N CB 0.026 38.554 38.487 0.068 0.000 0.969 72 N HN 0.766 nan 8.380 nan 0.000 0.454 73 S N -1.401 114.331 115.700 0.053 0.000 2.517 73 S HA 0.473 4.942 4.470 -0.001 0.000 0.214 73 S C 0.722 175.348 174.600 0.044 0.000 0.991 73 S CA -0.413 57.817 58.200 0.049 0.000 0.906 73 S CB 0.631 63.864 63.200 0.054 0.000 0.789 73 S HN 0.191 nan 8.310 nan 0.000 0.513 74 A N 1.622 124.469 122.820 0.044 0.000 2.498 74 A HA 0.803 5.122 4.320 -0.001 0.000 0.298 74 A C -3.119 174.484 177.584 0.032 0.000 1.075 74 A CA -1.964 50.099 52.037 0.042 0.000 0.714 74 A CB 0.331 19.364 19.000 0.056 0.000 1.299 74 A HN 0.176 nan 8.150 nan 0.000 0.407 75 P HA 0.348 nan 4.420 nan 0.000 0.266 75 P C -0.630 176.692 177.300 0.037 0.000 1.195 75 P CA 0.225 63.337 63.100 0.021 0.000 0.768 75 P CB 0.326 32.045 31.700 0.033 0.000 0.838 76 R N 1.627 122.136 120.500 0.015 0.000 2.739 76 R HA 0.405 4.745 4.340 -0.001 0.000 0.271 76 R C -1.277 175.066 176.300 0.071 0.000 1.010 76 R CA -0.997 55.140 56.100 0.062 0.000 0.897 76 R CB 1.084 31.395 30.300 0.018 0.000 1.236 76 R HN 0.441 nan 8.270 nan 0.000 0.466 77 W N 4.656 125.936 121.300 -0.034 0.000 2.303 77 W HA 0.255 4.914 4.660 -0.001 0.000 0.318 77 W C -1.199 175.260 176.519 -0.098 0.000 1.362 77 W CA -0.467 56.843 57.345 -0.057 0.000 1.234 77 W CB 0.705 30.157 29.460 -0.013 0.000 1.248 77 W HN 0.451 nan 8.180 nan 0.000 0.546 78 L N 6.664 127.406 121.223 -0.801 0.000 2.261 78 L HA 0.092 4.432 4.340 -0.001 0.000 0.289 78 L C 0.748 177.242 176.870 -0.627 0.000 1.059 78 L CA -0.140 54.316 54.840 -0.639 0.000 0.816 78 L CB 1.030 42.645 42.059 -0.740 0.000 1.191 78 L HN 0.302 nan 8.230 nan 0.000 0.431 79 S N 2.146 117.703 115.700 -0.238 0.000 2.562 79 S HA 0.210 4.680 4.470 -0.001 0.000 0.275 79 S C 0.999 175.499 174.600 -0.167 0.000 1.281 79 S CA -0.642 57.507 58.200 -0.086 0.000 1.045 79 S CB 0.904 64.147 63.200 0.072 0.000 0.962 79 S HN 0.537 nan 8.310 nan 0.000 0.503 80 I N 5.387 125.826 120.570 -0.219 0.000 2.756 80 I HA -0.005 4.165 4.170 -0.001 0.000 0.262 80 I C 1.685 177.656 176.117 -0.243 0.000 1.225 80 I CA 0.658 61.788 61.300 -0.283 0.000 1.472 80 I CB -0.645 37.043 38.000 -0.520 0.000 1.094 80 I HN 0.762 nan 8.210 nan 0.000 0.454 81 L N 0.180 121.289 121.223 -0.189 0.000 2.043 81 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 81 L C 1.239 178.046 176.870 -0.106 0.000 1.075 81 L CA 2.059 56.812 54.840 -0.145 0.000 0.752 81 L CB -0.957 41.060 42.059 -0.070 0.000 0.891 81 L HN 0.524 nan 8.230 nan 0.000 0.432 82 T N -4.855 109.642 114.554 -0.095 0.000 2.916 82 T HA 0.362 4.712 4.350 -0.001 0.000 0.292 82 T C 1.029 175.604 174.700 -0.209 0.000 1.055 82 T CA -0.872 61.162 62.100 -0.110 0.000 1.009 82 T CB 1.452 70.317 68.868 -0.004 0.000 1.118 82 T HN 0.020 nan 8.240 nan 0.000 0.497 83 R N 0.275 120.514 120.500 -0.434 0.000 2.159 83 R HA -0.048 4.291 4.340 -0.001 0.000 0.237 83 R C 1.088 177.127 176.300 -0.434 0.000 1.131 83 R CA 1.362 57.121 56.100 -0.569 0.000 0.982 83 R CB -0.840 28.770 30.300 -1.151 0.000 0.868 83 R HN 0.762 nan 8.270 nan 0.000 0.453 84 Y N -0.267 119.965 120.300 -0.113 0.000 2.490 84 Y HA 0.162 4.712 4.550 -0.001 0.000 0.281 84 Y C 1.679 177.522 175.900 -0.096 0.000 1.174 84 Y CA 0.510 58.572 58.100 -0.062 0.000 1.295 84 Y CB -0.072 38.313 38.460 -0.124 0.000 1.062 84 Y HN 0.283 nan 8.280 nan 0.000 0.522 85 G N 0.688 109.468 108.800 -0.033 0.000 2.166 85 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 85 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 85 G C 0.422 175.272 174.900 -0.082 0.000 0.986 85 G CA 0.538 45.570 45.100 -0.114 0.000 0.683 85 G HN 0.475 nan 8.290 nan 0.000 0.527 86 T N -1.088 113.423 114.554 -0.072 0.000 2.907 86 T HA 0.591 4.940 4.350 -0.001 0.000 0.298 86 T C -1.264 173.518 174.700 0.136 0.000 1.017 86 T CA -0.963 61.123 62.100 -0.023 0.000 1.118 86 T CB 2.355 71.070 68.868 -0.254 0.000 0.948 86 T HN 0.101 nan 8.240 nan 0.000 0.531 87 P HA 0.301 nan 4.420 nan 0.000 0.249 87 P C -0.899 176.587 177.300 0.311 0.000 1.583 87 P CA -0.251 62.992 63.100 0.238 0.000 0.988 87 P CB -0.539 31.314 31.700 0.254 0.000 1.530 88 F N 0.250 120.282 119.950 0.138 0.000 2.596 88 F HA 0.579 5.106 4.527 -0.001 0.000 0.311 88 F C -1.576 174.307 175.800 0.139 0.000 1.116 88 F CA -0.814 57.269 58.000 0.139 0.000 0.957 88 F CB 2.340 41.365 39.000 0.041 0.000 1.250 88 F HN -0.240 nan 8.300 nan 0.000 0.444 89 E N 6.470 126.205 120.200 -0.775 0.000 2.347 89 E HA 0.421 4.770 4.350 -0.001 0.000 0.285 89 E C -2.004 174.139 176.600 -0.761 0.000 0.925 89 E CA -0.638 55.396 56.400 -0.611 0.000 0.779 89 E CB 1.869 31.478 29.700 -0.151 0.000 1.233 89 E HN 0.773 nan 8.360 nan 0.000 0.414 90 L N 2.485 123.307 121.223 -0.668 0.000 2.379 90 L HA 0.514 4.853 4.340 -0.001 0.000 0.269 90 L C -0.082 176.617 176.870 -0.286 0.000 1.084 90 L CA -0.327 54.206 54.840 -0.512 0.000 0.802 90 L CB 1.609 43.346 42.059 -0.537 0.000 1.175 90 L HN 0.586 nan 8.230 nan 0.000 0.448 91 S N 2.316 117.846 115.700 -0.284 0.000 2.541 91 S HA 0.659 5.128 4.470 -0.001 0.000 0.280 91 S C -1.096 173.360 174.600 -0.239 0.000 1.112 91 S CA -0.839 57.147 58.200 -0.357 0.000 0.925 91 S CB 1.961 64.675 63.200 -0.811 0.000 1.067 91 S HN 0.409 nan 8.310 nan 0.000 0.479 92 L N 2.885 124.015 121.223 -0.155 0.000 2.280 92 L HA 0.480 4.819 4.340 -0.001 0.000 0.287 92 L C 0.030 176.836 176.870 -0.108 0.000 1.023 92 L CA -0.400 54.402 54.840 -0.063 0.000 0.819 92 L CB 0.906 43.006 42.059 0.067 0.000 1.212 92 L HN 0.956 nan 8.230 nan 0.000 0.420 93 N N 4.581 123.196 118.700 -0.143 0.000 2.421 93 N HA -0.011 4.728 4.740 -0.001 0.000 0.260 93 N C 0.663 176.006 175.510 -0.278 0.000 1.173 93 N CA -0.244 52.656 53.050 -0.249 0.000 0.960 93 N CB 0.533 38.858 38.487 -0.270 0.000 1.273 93 N HN 0.874 nan 8.380 nan 0.000 0.497 94 C N 1.497 120.639 119.300 -0.262 0.000 2.432 94 C HA -0.103 4.357 4.460 -0.001 0.000 0.280 94 C C 2.706 177.241 174.990 -0.757 0.000 1.353 94 C CA 0.882 59.671 59.018 -0.381 0.000 1.766 94 C CB -1.227 26.339 27.740 -0.291 0.000 1.924 94 C HN 0.852 nan 8.230 nan 0.000 0.509 95 S N 1.033 116.248 115.700 -0.808 0.000 2.436 95 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 95 S C 1.164 175.301 174.600 -0.771 0.000 1.014 95 S CA 1.022 58.499 58.200 -1.204 0.000 0.950 95 S CB -0.312 62.536 63.200 -0.586 0.000 0.784 95 S HN 0.692 nan 8.310 nan 0.000 0.504 96 N N 0.396 118.802 118.700 -0.490 0.000 2.171 96 N HA 0.231 4.970 4.740 -0.001 0.000 0.212 96 N C -0.506 174.867 175.510 -0.230 0.000 1.184 96 N CA 0.242 53.115 53.050 -0.296 0.000 0.888 96 N CB 0.819 39.211 38.487 -0.158 0.000 1.038 96 N HN 0.213 nan 8.380 nan 0.000 0.517 97 S N 1.005 116.554 115.700 -0.251 0.000 3.614 97 S HA -0.140 4.330 4.470 -0.001 0.000 0.360 97 S C -0.177 174.433 174.600 0.016 0.000 1.023 97 S CA 0.403 58.536 58.200 -0.112 0.000 1.114 97 S CB -1.020 62.121 63.200 -0.098 0.000 0.907 97 S HN 0.273 nan 8.310 nan 0.000 0.470 98 I N 1.419 121.993 120.570 0.008 0.000 2.377 98 I HA 0.415 4.584 4.170 -0.001 0.000 0.293 98 I C 0.579 176.762 176.117 0.109 0.000 0.987 98 I CA -0.647 60.727 61.300 0.123 0.000 1.185 98 I CB 1.574 39.608 38.000 0.056 0.000 1.341 98 I HN -0.047 nan 8.210 nan 0.000 0.455 99 V N 7.834 127.852 119.914 0.174 0.000 2.439 99 V HA 0.497 4.617 4.120 -0.001 0.000 0.282 99 V C 0.117 176.188 176.094 -0.039 0.000 1.039 99 V CA -0.584 61.708 62.300 -0.015 0.000 0.913 99 V CB 1.486 33.221 31.823 -0.148 0.000 0.983 99 V HN 0.719 nan 8.190 nan 0.000 0.460 100 R N 3.388 123.837 120.500 -0.084 0.000 2.867 100 R HA 0.808 5.147 4.340 -0.001 0.000 0.268 100 R C -1.377 174.869 176.300 -0.089 0.000 1.014 100 R CA -0.784 55.267 56.100 -0.083 0.000 0.946 100 R CB 1.759 32.035 30.300 -0.040 0.000 1.208 100 R HN 0.772 nan 8.270 nan 0.000 0.477 101 Y N -3.125 117.079 120.300 -0.161 0.000 2.597 101 Y HA 0.784 5.334 4.550 -0.001 0.000 0.340 101 Y C -1.226 174.660 175.900 -0.023 0.000 1.097 101 Y CA -1.068 56.877 58.100 -0.258 0.000 1.037 101 Y CB 1.805 39.991 38.460 -0.457 0.000 1.305 101 Y HN 0.434 nan 8.280 nan 0.000 0.463 102 T N 3.531 118.154 114.554 0.115 0.000 2.863 102 T HA 0.721 5.070 4.350 -0.001 0.000 0.285 102 T C -1.296 173.620 174.700 0.360 0.000 1.009 102 T CA -0.655 61.553 62.100 0.179 0.000 0.989 102 T CB 1.158 70.037 68.868 0.018 0.000 1.004 102 T HN 0.708 nan 8.240 nan 0.000 0.455 103 F N -0.468 119.599 119.950 0.195 0.000 2.643 103 F HA 0.759 5.286 4.527 -0.001 0.000 0.314 103 F C -0.643 175.239 175.800 0.137 0.000 1.096 103 F CA -1.288 56.839 58.000 0.212 0.000 0.953 103 F CB 1.619 40.824 39.000 0.341 0.000 1.345 103 F HN 0.487 nan 8.300 nan 0.000 0.468 104 E N 2.916 123.178 120.200 0.102 0.000 2.092 104 E HA 0.433 4.783 4.350 -0.001 0.000 0.271 104 E C -2.707 173.936 176.600 0.071 0.000 0.919 104 E CA -2.468 53.922 56.400 -0.017 0.000 0.760 104 E CB 1.287 31.039 29.700 0.087 0.000 1.106 104 E HN 0.316 nan 8.360 nan 0.000 0.408 105 P HA 0.020 nan 4.420 nan 0.000 0.262 105 P C -0.862 176.443 177.300 0.008 0.000 1.182 105 P CA 0.677 63.848 63.100 0.118 0.000 0.761 105 P CB 0.385 32.100 31.700 0.025 0.000 0.795 106 I N 2.980 123.569 120.570 0.032 0.000 2.619 106 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 106 I C 0.035 176.146 176.117 -0.011 0.000 1.100 106 I CA -0.625 60.627 61.300 -0.080 0.000 1.043 106 I CB 2.274 40.251 38.000 -0.040 0.000 1.239 106 I HN 0.385 nan 8.210 nan 0.000 0.420 107 N N 3.755 122.433 118.700 -0.037 0.000 3.229 107 N HA 0.218 4.958 4.740 -0.001 0.000 0.315 107 N C 0.258 175.729 175.510 -0.064 0.000 1.520 107 N CA -0.847 52.196 53.050 -0.011 0.000 0.769 107 N CB 0.237 38.742 38.487 0.031 0.000 1.766 107 N HN 0.618 nan 8.380 nan 0.000 0.618 108 Q N -1.223 118.490 119.800 -0.146 0.000 2.234 108 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 108 Q C 0.258 176.124 176.000 -0.224 0.000 0.980 108 Q CA 1.479 57.152 55.803 -0.217 0.000 0.869 108 Q CB -0.534 27.999 28.738 -0.341 0.000 0.912 108 Q HN 0.585 nan 8.270 nan 0.000 0.436 109 H N 0.495 119.576 119.070 0.018 0.000 2.563 109 H HA 0.170 4.725 4.556 -0.001 0.000 0.264 109 H C 0.234 175.547 175.328 -0.026 0.000 0.957 109 H CA 0.587 56.646 56.048 0.017 0.000 1.173 109 H CB 0.173 29.962 29.762 0.044 0.000 1.420 109 H HN 0.151 nan 8.280 nan 0.000 0.551 110 T N 0.720 115.264 114.554 -0.016 0.000 2.866 110 T HA 0.185 4.534 4.350 -0.001 0.000 0.293 110 T C 1.291 175.918 174.700 -0.122 0.000 1.005 110 T CA 1.140 63.102 62.100 -0.230 0.000 1.162 110 T CB 0.251 68.881 68.868 -0.397 0.000 0.968 110 T HN 0.677 nan 8.240 nan 0.000 0.530 111 G N 3.096 111.825 108.800 -0.118 0.000 2.189 111 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.267 111 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.267 111 G C 0.442 175.393 174.900 0.085 0.000 0.975 111 G CA 0.607 45.804 45.100 0.161 0.000 0.644 111 G HN 1.127 nan 8.290 nan 0.000 0.537 112 T N -2.224 112.367 114.554 0.063 0.000 2.884 112 T HA 0.521 4.871 4.350 -0.001 0.000 0.277 112 T C 1.251 175.984 174.700 0.055 0.000 0.976 112 T CA 0.581 62.723 62.100 0.070 0.000 0.956 112 T CB 1.284 70.217 68.868 0.109 0.000 1.113 112 T HN 0.194 nan 8.240 nan 0.000 0.554 113 D N -0.744 119.690 120.400 0.056 0.000 2.378 113 D HA -0.049 4.591 4.640 -0.001 0.000 0.222 113 D C 1.380 177.721 176.300 0.068 0.000 0.980 113 D CA 0.755 54.787 54.000 0.054 0.000 0.907 113 D CB -0.224 40.608 40.800 0.053 0.000 0.899 113 D HN 0.637 nan 8.370 nan 0.000 0.527 114 K N -0.775 119.667 120.400 0.069 0.000 2.314 114 K HA 0.002 4.322 4.320 -0.001 0.000 0.198 114 K C 0.124 176.802 176.600 0.130 0.000 1.045 114 K CA 0.680 56.990 56.287 0.038 0.000 0.988 114 K CB 0.432 32.876 32.500 -0.094 0.000 0.783 114 K HN 0.001 nan 8.250 nan 0.000 0.484 115 D N -0.286 120.200 120.400 0.142 0.000 2.978 115 D HA 0.090 4.729 4.640 -0.001 0.000 0.268 115 D C -2.196 174.122 176.300 0.030 0.000 1.252 115 D CA -1.664 52.432 54.000 0.160 0.000 0.771 115 D CB 0.989 41.911 40.800 0.202 0.000 1.361 115 D HN -0.152 nan 8.370 nan 0.000 0.558 116 P HA -0.026 nan 4.420 nan 0.000 0.222 116 P C 0.792 177.857 177.300 -0.392 0.000 1.147 116 P CA 0.575 63.548 63.100 -0.212 0.000 0.790 116 P CB 0.027 31.529 31.700 -0.329 0.000 0.780 117 F N -1.381 118.656 119.950 0.146 0.000 2.654 117 F HA 0.310 4.837 4.527 -0.001 0.000 0.303 117 F C 0.694 176.546 175.800 0.085 0.000 1.099 117 F CA -0.542 57.602 58.000 0.241 0.000 1.270 117 F CB -0.798 38.290 39.000 0.147 0.000 1.024 117 F HN -0.165 nan 8.300 nan 0.000 0.548 118 N N 0.672 119.289 118.700 -0.138 0.000 2.727 118 N HA -0.228 4.511 4.740 -0.001 0.000 0.251 118 N C 0.936 176.361 175.510 -0.142 0.000 1.040 118 N CA 1.022 53.854 53.050 -0.363 0.000 0.712 118 N CB -1.268 36.651 38.487 -0.945 0.000 0.912 118 N HN 0.266 nan 8.380 nan 0.000 0.545 119 T N -1.777 112.687 114.554 -0.150 0.000 3.044 119 T HA 0.122 4.472 4.350 -0.001 0.000 0.250 119 T C 1.086 175.685 174.700 -0.167 0.000 1.081 119 T CA 0.695 62.689 62.100 -0.176 0.000 1.040 119 T CB 0.028 68.765 68.868 -0.218 0.000 0.962 119 T HN 0.459 nan 8.240 nan 0.000 0.506 120 H N -0.204 118.954 119.070 0.146 0.000 2.604 120 H HA 0.463 5.019 4.556 -0.001 0.000 0.273 120 H C 2.422 177.900 175.328 0.250 0.000 0.971 120 H CA 0.746 56.959 56.048 0.276 0.000 1.249 120 H CB -0.249 29.641 29.762 0.214 0.000 1.449 120 H HN 0.400 nan 8.280 nan 0.000 0.512 121 A N 1.559 124.495 122.820 0.194 0.000 2.024 121 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 121 A C 2.385 180.026 177.584 0.095 0.000 1.164 121 A CA 0.962 53.074 52.037 0.126 0.000 0.643 121 A CB -0.829 18.174 19.000 0.005 0.000 0.806 121 A HN 0.388 nan 8.150 nan 0.000 0.451 122 I N -1.745 118.831 120.570 0.011 0.000 2.335 122 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 122 I C 2.095 178.149 176.117 -0.105 0.000 1.129 122 I CA 1.383 62.621 61.300 -0.104 0.000 1.402 122 I CB -0.107 37.783 38.000 -0.184 0.000 1.069 122 I HN 0.612 nan 8.210 nan 0.000 0.424 123 W N 1.036 122.399 121.300 0.104 0.000 2.363 123 W HA -0.193 4.467 4.660 -0.001 0.000 0.296 123 W C 2.537 179.044 176.519 -0.020 0.000 1.212 123 W CA 1.322 58.709 57.345 0.070 0.000 1.260 123 W CB -0.268 29.259 29.460 0.112 0.000 1.131 123 W HN 0.188 nan 8.180 nan 0.000 0.530 124 E N 0.079 120.393 120.200 0.191 0.000 2.106 124 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 124 E C 2.058 178.513 176.600 -0.242 0.000 0.984 124 E CA 1.569 57.956 56.400 -0.021 0.000 0.806 124 E CB -0.136 29.597 29.700 0.055 0.000 0.750 124 E HN 0.079 nan 8.360 nan 0.000 0.458 125 S N 0.772 116.457 115.700 -0.025 0.000 2.383 125 S HA -0.100 4.370 4.470 -0.001 0.000 0.227 125 S C 1.948 176.570 174.600 0.037 0.000 1.026 125 S CA 0.711 58.959 58.200 0.081 0.000 0.981 125 S CB -0.173 63.203 63.200 0.293 0.000 0.818 125 S HN 0.274 nan 8.310 nan 0.000 0.472 126 L N 1.364 122.578 121.223 -0.015 0.000 2.046 126 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 126 L C 2.845 179.730 176.870 0.025 0.000 1.077 126 L CA 1.445 56.275 54.840 -0.017 0.000 0.747 126 L CB -0.574 41.427 42.059 -0.096 0.000 0.896 126 L HN 0.403 nan 8.230 nan 0.000 0.432 127 Q N -0.168 119.615 119.800 -0.028 0.000 2.112 127 Q HA -0.266 4.073 4.340 -0.001 0.000 0.206 127 Q C 1.995 178.002 176.000 0.012 0.000 0.987 127 Q CA 2.141 57.920 55.803 -0.040 0.000 0.858 127 Q CB -0.090 28.567 28.738 -0.134 0.000 0.905 127 Q HN 0.634 nan 8.270 nan 0.000 0.420 128 H N -0.886 118.250 119.070 0.110 0.000 2.470 128 H HA 0.015 4.571 4.556 -0.001 0.000 0.289 128 H C 1.868 177.269 175.328 0.122 0.000 1.033 128 H CA 0.832 56.937 56.048 0.093 0.000 1.331 128 H CB 0.293 30.094 29.762 0.066 0.000 1.414 128 H HN 0.222 nan 8.280 nan 0.000 0.545 129 L N -0.262 121.107 121.223 0.244 0.000 2.202 129 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 129 L C 1.932 178.982 176.870 0.300 0.000 1.083 129 L CA 0.220 55.237 54.840 0.294 0.000 0.790 129 L CB -0.125 42.106 42.059 0.288 0.000 0.942 129 L HN 0.181 nan 8.230 nan 0.000 0.452 130 L N 0.535 121.871 121.223 0.188 0.000 2.021 130 L HA -0.210 4.130 4.340 -0.001 0.000 0.215 130 L C -0.402 176.537 176.870 0.116 0.000 1.074 130 L CA 2.189 57.108 54.840 0.131 0.000 0.760 130 L CB -1.386 40.728 42.059 0.093 0.000 0.889 130 L HN 0.194 nan 8.230 nan 0.000 0.433 131 P HA -0.087 nan 4.420 nan 0.000 0.230 131 P C 1.608 178.971 177.300 0.105 0.000 1.158 131 P CA 1.016 64.175 63.100 0.099 0.000 0.769 131 P CB 0.100 31.860 31.700 0.099 0.000 0.807 132 L N -1.358 119.965 121.223 0.166 0.000 2.375 132 L HA 0.078 4.418 4.340 -0.001 0.000 0.215 132 L C 0.772 177.670 176.870 0.048 0.000 1.108 132 L CA 0.646 55.601 54.840 0.192 0.000 0.830 132 L CB 0.004 42.311 42.059 0.414 0.000 0.959 132 L HN -0.063 nan 8.230 nan 0.000 0.457 133 E N 0.011 120.174 120.200 -0.062 0.000 2.373 133 E HA 0.268 4.618 4.350 -0.001 0.000 0.251 133 E C 0.540 177.051 176.600 -0.148 0.000 0.923 133 E CA 0.099 56.336 56.400 -0.272 0.000 0.798 133 E CB 1.258 30.464 29.700 -0.822 0.000 1.303 133 E HN 0.003 nan 8.360 nan 0.000 0.412 134 K N 1.910 122.251 120.400 -0.099 0.000 2.160 134 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 134 K C 1.692 178.249 176.600 -0.071 0.000 1.047 134 K CA 2.254 58.505 56.287 -0.061 0.000 0.930 134 K CB -0.979 31.494 32.500 -0.046 0.000 0.720 134 K HN 0.585 nan 8.250 nan 0.000 0.450 135 S N -0.109 115.529 115.700 -0.103 0.000 2.489 135 S HA 0.115 4.585 4.470 -0.001 0.000 0.228 135 S C 0.933 175.481 174.600 -0.086 0.000 0.995 135 S CA -0.135 58.009 58.200 -0.092 0.000 0.934 135 S CB -0.651 62.489 63.200 -0.099 0.000 0.771 135 S HN 0.498 nan 8.310 nan 0.000 0.522 136 I N 3.100 123.617 120.570 -0.088 0.000 2.742 136 I HA 0.068 4.237 4.170 -0.001 0.000 0.287 136 I C 0.176 176.274 176.117 -0.032 0.000 1.186 136 I CA 0.446 61.715 61.300 -0.051 0.000 1.417 136 I CB 0.137 38.125 38.000 -0.020 0.000 1.377 136 I HN 0.276 nan 8.210 nan 0.000 0.556 137 D N 6.894 127.275 120.400 -0.033 0.000 2.498 137 D HA 0.333 4.973 4.640 -0.001 0.000 0.247 137 D C 0.042 176.362 176.300 0.033 0.000 1.070 137 D CA -0.479 53.510 54.000 -0.019 0.000 0.842 137 D CB 2.059 42.813 40.800 -0.077 0.000 1.361 137 D HN 0.398 nan 8.370 nan 0.000 0.484 138 L N 2.780 124.061 121.223 0.097 0.000 2.728 138 L HA 0.188 4.527 4.340 -0.001 0.000 0.238 138 L C 1.992 179.045 176.870 0.305 0.000 1.143 138 L CA -0.195 54.779 54.840 0.224 0.000 0.937 138 L CB 0.285 42.504 42.059 0.266 0.000 1.225 138 L HN 0.517 nan 8.230 nan 0.000 0.507 139 E N 0.896 121.210 120.200 0.191 0.000 2.033 139 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 139 E C 1.758 178.586 176.600 0.379 0.000 1.011 139 E CA 2.087 58.619 56.400 0.220 0.000 0.815 139 E CB 0.010 29.779 29.700 0.114 0.000 0.755 139 E HN 0.436 nan 8.360 nan 0.000 0.451 140 W N -0.023 121.337 121.300 0.100 0.000 2.388 140 W HA -0.094 4.566 4.660 -0.001 0.000 0.294 140 W C 2.167 178.810 176.519 0.207 0.000 1.212 140 W CA 0.394 57.784 57.345 0.076 0.000 1.271 140 W CB -1.333 28.213 29.460 0.143 0.000 1.126 140 W HN 0.206 nan 8.180 nan 0.000 0.535 141 F N 1.700 121.869 119.950 0.365 0.000 2.091 141 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 141 F C 2.355 178.289 175.800 0.224 0.000 1.103 141 F CA 2.251 60.401 58.000 0.251 0.000 1.228 141 F CB -0.498 38.567 39.000 0.108 0.000 0.984 141 F HN -0.228 nan 8.300 nan 0.000 0.477 142 R N -1.244 119.388 120.500 0.221 0.000 2.081 142 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 142 R C 2.229 178.565 176.300 0.060 0.000 1.131 142 R CA 1.660 57.868 56.100 0.179 0.000 0.960 142 R CB -0.926 29.574 30.300 0.333 0.000 0.856 142 R HN 0.513 nan 8.270 nan 0.000 0.436 143 H N 0.075 119.112 119.070 -0.056 0.000 2.270 143 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 143 H C 1.614 176.801 175.328 -0.235 0.000 1.077 143 H CA 2.083 58.006 56.048 -0.208 0.000 1.294 143 H CB -0.162 29.353 29.762 -0.412 0.000 1.371 143 H HN 0.056 nan 8.280 nan 0.000 0.491 144 F N 0.752 120.713 119.950 0.019 0.000 2.171 144 F HA -0.048 4.479 4.527 -0.001 0.000 0.300 144 F C 2.532 178.205 175.800 -0.213 0.000 1.090 144 F CA 1.473 59.412 58.000 -0.101 0.000 1.293 144 F CB -0.534 38.436 39.000 -0.049 0.000 1.013 144 F HN 0.199 nan 8.300 nan 0.000 0.486 145 K N -0.382 119.912 120.400 -0.177 0.000 2.097 145 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 145 K C 2.286 178.831 176.600 -0.091 0.000 1.049 145 K CA 1.551 57.672 56.287 -0.276 0.000 0.933 145 K CB -0.676 31.394 32.500 -0.718 0.000 0.717 145 K HN 0.355 nan 8.250 nan 0.000 0.442 146 H N -0.174 118.818 119.070 -0.130 0.000 2.357 146 H HA -0.072 4.483 4.556 -0.001 0.000 0.301 146 H C 0.760 176.016 175.328 -0.120 0.000 1.082 146 H CA 1.904 57.900 56.048 -0.087 0.000 1.342 146 H CB 0.205 29.903 29.762 -0.107 0.000 1.389 146 H HN 0.274 nan 8.280 nan 0.000 0.511 147 D N 0.148 120.476 120.400 -0.121 0.000 2.234 147 D HA 0.015 4.655 4.640 -0.001 0.000 0.205 147 D C 1.839 178.074 176.300 -0.108 0.000 0.962 147 D CA 0.576 54.493 54.000 -0.138 0.000 0.855 147 D CB 0.344 41.044 40.800 -0.165 0.000 0.951 147 D HN 0.392 nan 8.370 nan 0.000 0.500 148 L N -0.444 120.734 121.223 -0.074 0.000 2.966 148 L HA 0.194 4.533 4.340 -0.001 0.000 0.262 148 L C 0.546 177.387 176.870 -0.048 0.000 1.165 148 L CA -0.013 54.802 54.840 -0.043 0.000 0.978 148 L CB 0.709 42.765 42.059 -0.004 0.000 1.337 148 L HN -0.070 nan 8.230 nan 0.000 0.563 149 T N -2.197 112.315 114.554 -0.069 0.000 2.930 149 T HA 0.570 4.920 4.350 -0.001 0.000 0.290 149 T C -0.182 174.475 174.700 -0.071 0.000 1.052 149 T CA -0.676 61.395 62.100 -0.050 0.000 1.017 149 T CB 1.788 70.634 68.868 -0.037 0.000 1.137 149 T HN -0.091 nan 8.240 nan 0.000 0.511 150 L N 3.239 124.426 121.223 -0.060 0.000 2.490 150 L HA 0.232 4.571 4.340 -0.001 0.000 0.274 150 L C 0.981 177.825 176.870 -0.043 0.000 1.201 150 L CA -0.660 54.140 54.840 -0.068 0.000 0.869 150 L CB -0.183 41.827 42.059 -0.081 0.000 1.123 150 L HN 0.827 nan 8.230 nan 0.000 0.484 151 N N 0.955 119.635 118.700 -0.034 0.000 2.366 151 N HA 0.118 4.858 4.740 -0.001 0.000 0.277 151 N C 0.614 176.176 175.510 0.086 0.000 1.275 151 N CA -0.563 52.504 53.050 0.028 0.000 0.964 151 N CB 0.381 38.866 38.487 -0.004 0.000 1.167 151 N HN 0.412 nan 8.380 nan 0.000 0.568 152 S N -0.970 114.829 115.700 0.165 0.000 2.382 152 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 152 S C 1.480 176.169 174.600 0.147 0.000 1.027 152 S CA 1.476 59.802 58.200 0.211 0.000 0.991 152 S CB -0.576 62.741 63.200 0.194 0.000 0.823 152 S HN 0.844 nan 8.310 nan 0.000 0.469 153 E N 1.595 121.856 120.200 0.100 0.000 2.112 153 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 153 E C 1.656 178.326 176.600 0.118 0.000 0.979 153 E CA 1.163 57.618 56.400 0.091 0.000 0.814 153 E CB -0.363 29.366 29.700 0.049 0.000 0.762 153 E HN 0.504 nan 8.360 nan 0.000 0.460 154 E N 0.725 120.970 120.200 0.076 0.000 2.118 154 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 154 E C 2.193 178.877 176.600 0.141 0.000 0.992 154 E CA 1.444 57.894 56.400 0.083 0.000 0.804 154 E CB -0.021 29.673 29.700 -0.010 0.000 0.741 154 E HN 0.243 nan 8.360 nan 0.000 0.458 155 S N 0.672 116.456 115.700 0.140 0.000 2.356 155 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 155 S C 2.134 176.937 174.600 0.337 0.000 1.032 155 S CA 1.049 59.403 58.200 0.257 0.000 1.005 155 S CB -0.202 63.181 63.200 0.304 0.000 0.867 155 S HN 0.400 nan 8.310 nan 0.000 0.449 156 A N 0.821 123.792 122.820 0.253 0.000 1.930 156 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 156 A C 1.890 179.616 177.584 0.236 0.000 1.175 156 A CA 1.174 53.344 52.037 0.222 0.000 0.627 156 A CB -0.763 18.330 19.000 0.155 0.000 0.815 156 A HN 0.515 nan 8.150 nan 0.000 0.443 157 F N 0.027 120.043 119.950 0.110 0.000 2.102 157 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 157 F C 1.750 177.631 175.800 0.136 0.000 1.105 157 F CA 1.787 59.847 58.000 0.099 0.000 1.239 157 F CB -0.239 38.787 39.000 0.043 0.000 0.991 157 F HN 0.178 nan 8.300 nan 0.000 0.474 158 L N 0.547 121.827 121.223 0.094 0.000 2.156 158 L HA 0.090 4.430 4.340 -0.001 0.000 0.208 158 L C 2.436 179.425 176.870 0.199 0.000 1.095 158 L CA 1.670 56.488 54.840 -0.037 0.000 0.770 158 L CB -1.198 40.739 42.059 -0.203 0.000 0.914 158 L HN 0.228 nan 8.230 nan 0.000 0.439 159 A N -1.723 121.327 122.820 0.382 0.000 1.898 159 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 159 A C 2.381 180.043 177.584 0.130 0.000 1.181 159 A CA 1.617 53.835 52.037 0.301 0.000 0.620 159 A CB -0.950 18.188 19.000 0.229 0.000 0.819 159 A HN 0.636 nan 8.150 nan 0.000 0.442 160 H N -0.003 119.061 119.070 -0.011 0.000 2.389 160 H HA 0.000 4.556 4.556 -0.001 0.000 0.299 160 H C 0.255 175.505 175.328 -0.129 0.000 1.081 160 H CA 1.331 57.339 56.048 -0.068 0.000 1.345 160 H CB 0.066 29.783 29.762 -0.074 0.000 1.393 160 H HN 0.382 nan 8.280 nan 0.000 0.520 161 N N 1.959 120.518 118.700 -0.236 0.000 2.451 161 N HA -0.035 4.705 4.740 -0.001 0.000 0.264 161 N C 0.180 175.597 175.510 -0.155 0.000 1.167 161 N CA 0.202 53.075 53.050 -0.294 0.000 0.898 161 N CB 0.226 38.401 38.487 -0.520 0.000 1.176 161 N HN 0.550 nan 8.380 nan 0.000 0.507 162 D N 0.503 120.861 120.400 -0.070 0.000 2.363 162 D HA -0.135 4.505 4.640 -0.001 0.000 0.226 162 D C 1.627 177.924 176.300 -0.005 0.000 1.020 162 D CA 0.149 54.166 54.000 0.028 0.000 0.892 162 D CB 0.036 40.906 40.800 0.117 0.000 0.900 162 D HN 0.298 nan 8.370 nan 0.000 0.531 163 R N 0.862 121.332 120.500 -0.049 0.000 2.133 163 R HA -0.152 4.187 4.340 -0.001 0.000 0.247 163 R C 2.177 178.460 176.300 -0.028 0.000 1.151 163 R CA 1.443 57.517 56.100 -0.043 0.000 0.971 163 R CB -1.175 29.089 30.300 -0.061 0.000 0.866 163 R HN 0.223 nan 8.270 nan 0.000 0.447 164 L N 1.152 122.357 121.223 -0.031 0.000 2.079 164 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 164 L C 2.224 179.091 176.870 -0.005 0.000 1.081 164 L CA 1.420 56.250 54.840 -0.016 0.000 0.752 164 L CB -0.496 41.554 42.059 -0.014 0.000 0.896 164 L HN 0.319 nan 8.230 nan 0.000 0.433 165 V N -4.566 115.355 119.914 0.012 0.000 3.643 165 V HA 0.483 4.602 4.120 -0.001 0.000 0.280 165 V C 1.502 177.605 176.094 0.015 0.000 1.351 165 V CA 0.184 62.497 62.300 0.021 0.000 1.073 165 V CB -0.430 31.429 31.823 0.060 0.000 0.863 165 V HN 0.441 nan 8.190 nan 0.000 0.436 166 G N 1.794 110.599 108.800 0.009 0.000 2.685 166 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.329 166 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.329 166 G C 1.024 175.921 174.900 -0.006 0.000 1.271 166 G CA 0.700 45.798 45.100 -0.004 0.000 1.003 166 G HN 1.547 nan 8.290 nan 0.000 0.549 167 G N 0.249 109.044 108.800 -0.009 0.000 3.383 167 G HA2 0.429 4.389 3.960 -0.001 0.000 0.251 167 G HA3 0.429 4.389 3.960 -0.001 0.000 0.251 167 G C 0.637 175.524 174.900 -0.020 0.000 1.203 167 G CA 1.095 46.191 45.100 -0.008 0.000 0.852 167 G HN 0.902 nan 8.290 nan 0.000 0.531 168 T N 2.567 117.107 114.554 -0.024 0.000 2.902 168 T HA 0.118 4.468 4.350 -0.001 0.000 0.301 168 T C 0.735 175.392 174.700 -0.071 0.000 1.012 168 T CA -0.127 61.952 62.100 -0.035 0.000 1.151 168 T CB 1.181 70.042 68.868 -0.012 0.000 0.946 168 T HN -0.062 nan 8.240 nan 0.000 0.542 169 I N 3.941 124.452 120.570 -0.098 0.000 2.618 169 I HA 0.066 4.236 4.170 -0.001 0.000 0.284 169 I C 1.551 177.597 176.117 -0.120 0.000 1.146 169 I CA 0.385 61.576 61.300 -0.183 0.000 1.425 169 I CB 0.267 38.161 38.000 -0.176 0.000 1.383 169 I HN 0.705 nan 8.210 nan 0.000 0.562 170 R N 2.337 122.746 120.500 -0.152 0.000 2.312 170 R HA 0.076 4.416 4.340 -0.001 0.000 0.205 170 R C 0.250 176.717 176.300 0.278 0.000 0.904 170 R CA -0.012 56.174 56.100 0.143 0.000 1.052 170 R CB 0.040 30.500 30.300 0.265 0.000 1.014 170 R HN 0.610 nan 8.270 nan 0.000 0.503 171 T N 2.482 117.135 114.554 0.164 0.000 2.718 171 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 171 T C 1.035 175.800 174.700 0.108 0.000 1.014 171 T CA 0.511 62.706 62.100 0.158 0.000 1.172 171 T CB 0.553 69.343 68.868 -0.130 0.000 1.007 171 T HN 0.156 nan 8.240 nan 0.000 0.500 172 Q N 2.387 122.279 119.800 0.153 0.000 2.226 172 Q HA 0.121 4.461 4.340 -0.001 0.000 0.199 172 Q C 0.874 176.966 176.000 0.152 0.000 0.945 172 Q CA 1.063 56.945 55.803 0.133 0.000 0.861 172 Q CB 0.238 29.026 28.738 0.083 0.000 0.953 172 Q HN 0.925 nan 8.270 nan 0.000 0.490 173 N N -0.973 117.792 118.700 0.109 0.000 2.710 173 N HA 0.449 5.188 4.740 -0.001 0.000 0.257 173 N C -1.322 174.224 175.510 0.060 0.000 1.327 173 N CA -0.583 52.542 53.050 0.126 0.000 0.861 173 N CB 2.051 40.587 38.487 0.083 0.000 1.532 173 N HN -0.235 nan 8.380 nan 0.000 0.499 174 K N 0.461 120.917 120.400 0.093 0.000 2.466 174 K HA 0.605 4.925 4.320 -0.001 0.000 0.260 174 K C -1.317 175.254 176.600 -0.049 0.000 1.011 174 K CA -0.725 55.555 56.287 -0.012 0.000 0.871 174 K CB 2.573 35.119 32.500 0.077 0.000 1.404 174 K HN 0.354 nan 8.250 nan 0.000 0.450 175 L N 0.742 121.777 121.223 -0.313 0.000 2.354 175 L HA 0.809 5.148 4.340 -0.001 0.000 0.264 175 L C -0.999 175.820 176.870 -0.085 0.000 1.008 175 L CA -0.901 53.777 54.840 -0.270 0.000 0.819 175 L CB 2.154 43.917 42.059 -0.493 0.000 1.339 175 L HN 0.796 nan 8.230 nan 0.000 0.420 176 A N 2.146 124.994 122.820 0.046 0.000 2.498 176 A HA 0.894 5.214 4.320 -0.001 0.000 0.298 176 A C -1.716 175.851 177.584 -0.028 0.000 1.075 176 A CA -0.441 51.646 52.037 0.083 0.000 0.714 176 A CB 1.749 20.932 19.000 0.305 0.000 1.299 176 A HN 0.441 nan 8.150 nan 0.000 0.407 177 L N 1.482 122.558 121.223 -0.245 0.000 2.362 177 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 177 L C -1.131 175.652 176.870 -0.146 0.000 0.998 177 L CA -0.208 54.504 54.840 -0.213 0.000 0.820 177 L CB 2.011 43.771 42.059 -0.498 0.000 1.270 177 L HN 0.548 nan 8.230 nan 0.000 0.415 178 D N 3.617 124.036 120.400 0.032 0.000 2.274 178 D HA 0.461 5.101 4.640 -0.001 0.000 0.239 178 D C -0.506 175.836 176.300 0.071 0.000 1.104 178 D CA -0.023 54.007 54.000 0.050 0.000 0.840 178 D CB 1.444 42.303 40.800 0.098 0.000 1.100 178 D HN 0.271 nan 8.370 nan 0.000 0.477 179 L N 3.730 124.943 121.223 -0.016 0.000 2.259 179 L HA 0.404 4.744 4.340 -0.001 0.000 0.288 179 L C 0.314 177.247 176.870 0.106 0.000 1.051 179 L CA -0.542 54.194 54.840 -0.174 0.000 0.824 179 L CB -0.010 41.591 42.059 -0.763 0.000 1.206 179 L HN 0.171 nan 8.230 nan 0.000 0.429 180 K N 2.221 122.754 120.400 0.221 0.000 2.525 180 K HA 0.400 4.720 4.320 -0.001 0.000 0.254 180 K C -1.111 175.637 176.600 0.247 0.000 0.934 180 K CA -0.915 55.494 56.287 0.204 0.000 0.802 180 K CB 2.304 34.869 32.500 0.108 0.000 1.295 180 K HN 0.323 nan 8.250 nan 0.000 0.433 181 D N 1.151 121.662 120.400 0.186 0.000 2.947 181 D HA -0.149 4.491 4.640 -0.001 0.000 0.224 181 D C 0.826 177.225 176.300 0.166 0.000 1.132 181 D CA 1.846 55.921 54.000 0.126 0.000 0.801 181 D CB -1.283 39.565 40.800 0.080 0.000 1.097 181 D HN 1.183 nan 8.370 nan 0.000 0.431 182 G N -0.441 108.518 108.800 0.265 0.000 2.175 182 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.265 182 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.265 182 G C 0.494 175.524 174.900 0.217 0.000 0.979 182 G CA 1.167 46.366 45.100 0.165 0.000 0.663 182 G HN 0.590 nan 8.290 nan 0.000 0.533 183 R N -1.274 119.426 120.500 0.333 0.000 3.018 183 R HA 0.843 5.183 4.340 -0.001 0.000 0.243 183 R C -0.410 176.161 176.300 0.452 0.000 1.315 183 R CA -0.531 55.727 56.100 0.264 0.000 1.039 183 R CB 1.005 31.348 30.300 0.071 0.000 1.315 183 R HN 0.545 nan 8.270 nan 0.000 0.492 184 F N -1.661 118.424 119.950 0.224 0.000 2.613 184 F HA 0.853 5.379 4.527 -0.001 0.000 0.310 184 F C -1.391 174.464 175.800 0.092 0.000 1.085 184 F CA -1.391 56.706 58.000 0.160 0.000 0.945 184 F CB 1.582 40.690 39.000 0.179 0.000 1.298 184 F HN 0.523 nan 8.300 nan 0.000 0.455 185 A N 2.880 125.839 122.820 0.232 0.000 2.317 185 A HA 0.762 5.082 4.320 -0.001 0.000 0.327 185 A C -1.713 176.005 177.584 0.224 0.000 1.178 185 A CA -0.731 51.381 52.037 0.125 0.000 0.817 185 A CB 1.299 20.346 19.000 0.079 0.000 1.189 185 A HN 0.846 nan 8.150 nan 0.000 0.489 186 L N 1.787 123.112 121.223 0.169 0.000 2.322 186 L HA 0.613 4.952 4.340 -0.001 0.000 0.279 186 L C -0.141 176.751 176.870 0.037 0.000 1.036 186 L CA 0.163 55.096 54.840 0.154 0.000 0.807 186 L CB 1.252 43.413 42.059 0.170 0.000 1.226 186 L HN 0.767 nan 8.230 nan 0.000 0.433 187 K N 1.884 122.274 120.400 -0.017 0.000 2.435 187 K HA 0.648 4.967 4.320 -0.001 0.000 0.251 187 K C -1.095 175.368 176.600 -0.229 0.000 0.954 187 K CA -0.836 55.375 56.287 -0.127 0.000 0.820 187 K CB 2.223 34.627 32.500 -0.159 0.000 1.292 187 K HN 0.550 nan 8.250 nan 0.000 0.436 188 T N 0.641 115.003 114.554 -0.321 0.000 2.916 188 T HA 0.613 4.963 4.350 -0.001 0.000 0.292 188 T C -1.758 172.572 174.700 -0.617 0.000 1.055 188 T CA -0.569 61.362 62.100 -0.281 0.000 1.009 188 T CB 0.540 69.459 68.868 0.084 0.000 1.118 188 T HN 0.371 nan 8.240 nan 0.000 0.497 189 Y N 2.065 122.363 120.300 -0.003 0.000 2.391 189 Y HA 0.697 5.247 4.550 -0.001 0.000 0.341 189 Y C -0.103 175.791 175.900 -0.009 0.000 0.965 189 Y CA -0.930 57.129 58.100 -0.069 0.000 1.067 189 Y CB 1.528 39.950 38.460 -0.063 0.000 1.199 189 Y HN 0.446 nan 8.280 nan 0.000 0.450 190 I N 3.276 123.834 120.570 -0.020 0.000 2.498 190 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 190 I C -1.398 174.640 176.117 -0.132 0.000 1.032 190 I CA -0.822 60.480 61.300 0.004 0.000 1.073 190 I CB 1.781 39.746 38.000 -0.059 0.000 1.251 190 I HN 0.568 nan 8.210 nan 0.000 0.426 191 Y N 6.861 127.140 120.300 -0.035 0.000 2.587 191 Y HA 0.317 4.867 4.550 -0.001 0.000 0.328 191 Y C -1.822 174.062 175.900 -0.026 0.000 0.980 191 Y CA -1.723 56.357 58.100 -0.033 0.000 1.272 191 Y CB 1.008 39.455 38.460 -0.022 0.000 1.094 191 Y HN 0.423 nan 8.280 nan 0.000 0.503 192 P HA -0.002 nan 4.420 nan 0.000 0.249 192 P C 1.225 178.540 177.300 0.025 0.000 1.241 192 P CA 0.565 63.673 63.100 0.014 0.000 0.781 192 P CB 0.355 32.046 31.700 -0.015 0.000 1.088 193 A N 0.572 123.426 122.820 0.057 0.000 1.903 193 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 193 A C 2.023 179.609 177.584 0.002 0.000 1.191 193 A CA 1.698 53.759 52.037 0.040 0.000 0.638 193 A CB -1.545 17.493 19.000 0.063 0.000 0.823 193 A HN 0.202 nan 8.150 nan 0.000 0.451 194 L N -1.555 119.660 121.223 -0.014 0.000 2.179 194 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 194 L C 2.491 179.307 176.870 -0.090 0.000 1.096 194 L CA 1.409 56.200 54.840 -0.082 0.000 0.779 194 L CB -0.380 41.581 42.059 -0.163 0.000 0.922 194 L HN 0.340 nan 8.230 nan 0.000 0.443 195 K N 1.203 121.566 120.400 -0.062 0.000 2.103 195 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 195 K C 2.065 178.639 176.600 -0.042 0.000 1.048 195 K CA 1.557 57.808 56.287 -0.061 0.000 0.930 195 K CB -0.241 32.227 32.500 -0.052 0.000 0.716 195 K HN 0.218 nan 8.250 nan 0.000 0.444 196 A N -0.028 122.779 122.820 -0.022 0.000 1.902 196 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 196 A C 2.305 179.883 177.584 -0.010 0.000 1.181 196 A CA 1.737 53.770 52.037 -0.007 0.000 0.623 196 A CB -0.782 18.225 19.000 0.012 0.000 0.818 196 A HN 0.122 nan 8.150 nan 0.000 0.443 197 V N 0.311 120.216 119.914 -0.014 0.000 2.255 197 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 197 V C 2.780 178.887 176.094 0.022 0.000 1.051 197 V CA 2.256 64.556 62.300 0.001 0.000 1.018 197 V CB -0.923 30.894 31.823 -0.010 0.000 0.641 197 V HN 0.630 nan 8.190 nan 0.000 0.445 198 V N -0.590 119.329 119.914 0.008 0.000 2.548 198 V HA -0.126 3.994 4.120 -0.001 0.000 0.249 198 V C 2.276 178.326 176.094 -0.073 0.000 1.055 198 V CA 2.183 64.491 62.300 0.014 0.000 1.065 198 V CB -1.222 30.609 31.823 0.012 0.000 0.681 198 V HN 0.694 nan 8.190 nan 0.000 0.462 199 T N -2.864 111.654 114.554 -0.060 0.000 3.067 199 T HA 0.341 4.690 4.350 -0.001 0.000 0.257 199 T C 1.778 176.448 174.700 -0.049 0.000 1.105 199 T CA 0.815 62.873 62.100 -0.070 0.000 1.104 199 T CB 0.013 68.848 68.868 -0.056 0.000 0.925 199 T HN 1.614 nan 8.240 nan 0.000 0.498 200 G N 1.419 110.202 108.800 -0.027 0.000 2.153 200 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 200 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 200 G C -0.047 174.848 174.900 -0.007 0.000 0.994 200 G CA 0.411 45.503 45.100 -0.013 0.000 0.698 200 G HN 0.656 nan 8.290 nan 0.000 0.521 201 K N 0.295 120.693 120.400 -0.004 0.000 2.139 201 K HA 0.633 4.952 4.320 -0.001 0.000 0.243 201 K C 0.954 177.568 176.600 0.024 0.000 0.983 201 K CA -0.025 56.268 56.287 0.011 0.000 0.890 201 K CB 0.920 33.428 32.500 0.013 0.000 1.090 201 K HN 0.269 nan 8.250 nan 0.000 0.445 202 T N -1.894 112.685 114.554 0.043 0.000 2.899 202 T HA 0.252 4.602 4.350 -0.001 0.000 0.284 202 T C 1.544 176.298 174.700 0.091 0.000 1.004 202 T CA -0.611 61.526 62.100 0.062 0.000 1.043 202 T CB 0.489 69.400 68.868 0.071 0.000 1.013 202 T HN 0.471 nan 8.240 nan 0.000 0.518 203 I N 0.444 121.070 120.570 0.093 0.000 2.194 203 I HA -0.215 3.955 4.170 -0.001 0.000 0.246 203 I C 2.585 178.796 176.117 0.156 0.000 1.093 203 I CA 2.023 63.379 61.300 0.094 0.000 1.355 203 I CB -0.600 37.449 38.000 0.083 0.000 1.046 203 I HN 0.900 nan 8.210 nan 0.000 0.413 204 H N 1.044 120.185 119.070 0.118 0.000 2.319 204 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 204 H C 2.174 177.648 175.328 0.244 0.000 1.092 204 H CA 2.186 58.366 56.048 0.220 0.000 1.302 204 H CB 0.108 29.930 29.762 0.098 0.000 1.373 204 H HN 0.347 nan 8.280 nan 0.000 0.497 205 E N 0.388 120.798 120.200 0.351 0.000 2.077 205 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 205 E C 2.466 179.163 176.600 0.161 0.000 0.989 205 E CA 1.151 57.702 56.400 0.252 0.000 0.800 205 E CB -0.047 29.737 29.700 0.139 0.000 0.746 205 E HN 0.488 nan 8.360 nan 0.000 0.452 206 L N 0.652 121.941 121.223 0.110 0.000 1.989 206 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 206 L C 2.532 179.430 176.870 0.047 0.000 1.071 206 L CA 1.044 55.918 54.840 0.058 0.000 0.749 206 L CB -0.504 41.572 42.059 0.029 0.000 0.890 206 L HN 0.068 nan 8.230 nan 0.000 0.431 207 V N -0.830 119.095 119.914 0.019 0.000 2.270 207 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 207 V C 2.195 178.182 176.094 -0.178 0.000 1.043 207 V CA 1.884 64.116 62.300 -0.113 0.000 1.014 207 V CB -0.561 31.119 31.823 -0.238 0.000 0.645 207 V HN 0.205 nan 8.190 nan 0.000 0.447 208 F N 1.155 121.029 119.950 -0.128 0.000 2.186 208 F HA 0.010 4.537 4.527 -0.001 0.000 0.299 208 F C 2.388 178.174 175.800 -0.022 0.000 1.090 208 F CA 1.421 59.350 58.000 -0.118 0.000 1.307 208 F CB -1.080 37.777 39.000 -0.239 0.000 1.019 208 F HN 0.200 nan 8.300 nan 0.000 0.489 209 G N -1.280 107.613 108.800 0.155 0.000 2.421 209 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 209 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 209 G C 1.871 176.821 174.900 0.083 0.000 1.171 209 G CA 1.115 46.277 45.100 0.104 0.000 0.775 209 G HN 0.376 nan 8.290 nan 0.000 0.543 210 S N -0.384 115.370 115.700 0.090 0.000 2.368 210 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 210 S C 2.526 177.255 174.600 0.216 0.000 1.030 210 S CA 1.552 59.839 58.200 0.145 0.000 0.999 210 S CB -0.271 63.039 63.200 0.183 0.000 0.844 210 S HN 0.126 nan 8.310 nan 0.000 0.459 211 V N 2.203 122.209 119.914 0.153 0.000 2.358 211 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 211 V C 2.654 178.722 176.094 -0.043 0.000 1.047 211 V CA 1.879 64.207 62.300 0.046 0.000 1.035 211 V CB -0.781 31.005 31.823 -0.061 0.000 0.658 211 V HN 0.422 nan 8.190 nan 0.000 0.452 212 R N -0.072 120.436 120.500 0.012 0.000 2.091 212 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 212 R C 2.581 178.869 176.300 -0.019 0.000 1.136 212 R CA 1.677 57.782 56.100 0.010 0.000 0.959 212 R CB -0.390 29.941 30.300 0.051 0.000 0.856 212 R HN 0.484 nan 8.270 nan 0.000 0.437 213 R N 0.303 120.806 120.500 0.004 0.000 2.081 213 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 213 R C 2.304 178.546 176.300 -0.097 0.000 1.131 213 R CA 1.151 57.254 56.100 0.005 0.000 0.960 213 R CB -0.481 29.868 30.300 0.083 0.000 0.856 213 R HN 0.123 nan 8.270 nan 0.000 0.436 214 L N 0.761 121.824 121.223 -0.267 0.000 2.131 214 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 214 L C 2.127 178.801 176.870 -0.327 0.000 1.092 214 L CA 1.675 56.170 54.840 -0.575 0.000 0.759 214 L CB -0.472 40.946 42.059 -1.069 0.000 0.903 214 L HN 0.112 nan 8.230 nan 0.000 0.435 215 A N -1.576 121.121 122.820 -0.205 0.000 2.172 215 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 215 A C 2.198 179.741 177.584 -0.069 0.000 1.154 215 A CA 1.301 53.269 52.037 -0.116 0.000 0.701 215 A CB -0.813 18.146 19.000 -0.069 0.000 0.789 215 A HN 0.293 nan 8.150 nan 0.000 0.465 216 V N -0.240 119.632 119.914 -0.071 0.000 2.343 216 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 216 V C 2.560 178.635 176.094 -0.033 0.000 1.051 216 V CA 2.388 64.663 62.300 -0.041 0.000 1.036 216 V CB -0.664 31.138 31.823 -0.034 0.000 0.654 216 V HN 0.579 nan 8.190 nan 0.000 0.451 217 R N -0.278 120.193 120.500 -0.050 0.000 2.223 217 R HA 0.101 4.441 4.340 -0.001 0.000 0.198 217 R C 0.299 176.611 176.300 0.019 0.000 0.984 217 R CA 0.381 56.472 56.100 -0.014 0.000 1.018 217 R CB 0.318 30.610 30.300 -0.013 0.000 0.945 217 R HN 0.449 nan 8.270 nan 0.000 0.479 218 E N 0.615 120.815 120.200 0.000 0.000 3.037 218 E HA 0.153 4.503 4.350 -0.001 0.000 0.220 218 E C -2.312 174.301 176.600 0.021 0.000 1.142 218 E CA -1.754 54.680 56.400 0.057 0.000 0.888 218 E CB 1.398 31.178 29.700 0.133 0.000 1.329 218 E HN 0.027 nan 8.360 nan 0.000 0.409 219 P HA -0.075 nan 4.420 nan 0.000 0.225 219 P C 1.172 178.486 177.300 0.023 0.000 1.148 219 P CA 0.756 63.863 63.100 0.013 0.000 0.779 219 P CB 0.252 31.960 31.700 0.014 0.000 0.780 220 R N -0.059 120.468 120.500 0.044 0.000 2.280 220 R HA 0.056 4.395 4.340 -0.001 0.000 0.207 220 R C 2.135 178.466 176.300 0.052 0.000 1.043 220 R CA 0.599 56.730 56.100 0.052 0.000 1.006 220 R CB -0.774 29.565 30.300 0.066 0.000 0.885 220 R HN 0.338 nan 8.270 nan 0.000 0.467 221 I N -2.434 118.159 120.570 0.037 0.000 3.578 221 I HA 0.010 4.180 4.170 -0.001 0.000 0.295 221 I C 1.429 177.547 176.117 0.001 0.000 1.280 221 I CA 0.438 61.747 61.300 0.015 0.000 1.347 221 I CB 0.000 37.978 38.000 -0.036 0.000 1.051 221 I HN 0.038 nan 8.210 nan 0.000 0.460 222 L N 2.528 123.754 121.223 0.006 0.000 2.027 222 L HA 0.072 4.412 4.340 -0.001 0.000 0.206 222 L C -0.458 176.425 176.870 0.022 0.000 1.074 222 L CA 2.318 57.165 54.840 0.011 0.000 0.745 222 L CB -1.492 40.572 42.059 0.009 0.000 0.898 222 L HN 0.129 nan 8.230 nan 0.000 0.433 223 P HA -0.108 nan 4.420 nan 0.000 0.215 223 P C -1.469 175.846 177.300 0.026 0.000 1.157 223 P CA 1.943 65.057 63.100 0.023 0.000 0.868 223 P CB -1.203 30.510 31.700 0.022 0.000 0.788 224 P HA -0.092 nan 4.420 nan 0.000 0.220 224 P C 1.711 179.033 177.300 0.036 0.000 1.152 224 P CA 0.907 64.023 63.100 0.028 0.000 0.812 224 P CB -0.295 31.422 31.700 0.029 0.000 0.792 225 L N 0.489 121.735 121.223 0.039 0.000 2.046 225 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 225 L C 2.026 178.972 176.870 0.127 0.000 1.077 225 L CA 1.955 56.843 54.840 0.080 0.000 0.747 225 L CB -1.364 40.726 42.059 0.053 0.000 0.896 225 L HN -0.174 nan 8.230 nan 0.000 0.432 226 N N -0.490 118.254 118.700 0.073 0.000 2.084 226 N HA -0.251 4.488 4.740 -0.001 0.000 0.190 226 N C 1.890 177.422 175.510 0.036 0.000 1.030 226 N CA 2.009 55.090 53.050 0.052 0.000 0.849 226 N CB -0.417 38.089 38.487 0.030 0.000 1.012 226 N HN 0.480 nan 8.380 nan 0.000 0.423 227 M N 0.124 119.742 119.600 0.030 0.000 2.086 227 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 227 M C 1.943 178.256 176.300 0.023 0.000 1.067 227 M CA 1.233 56.543 55.300 0.016 0.000 1.116 227 M CB -0.081 32.519 32.600 -0.000 0.000 1.348 227 M HN 0.089 nan 8.290 nan 0.000 0.407 228 L N 0.853 122.094 121.223 0.031 0.000 1.990 228 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 228 L C 2.190 179.089 176.870 0.048 0.000 1.072 228 L CA 2.306 57.163 54.840 0.028 0.000 0.755 228 L CB -0.939 41.171 42.059 0.085 0.000 0.889 228 L HN 0.455 nan 8.230 nan 0.000 0.432 229 E N -1.024 119.194 120.200 0.030 0.000 2.110 229 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 229 E C 2.133 178.644 176.600 -0.148 0.000 0.988 229 E CA 1.131 57.382 56.400 -0.248 0.000 0.804 229 E CB -0.142 29.338 29.700 -0.367 0.000 0.745 229 E HN 0.615 nan 8.360 nan 0.000 0.458 230 E N -0.281 119.886 120.200 -0.056 0.000 2.051 230 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 230 E C 1.966 178.559 176.600 -0.012 0.000 0.991 230 E CA 1.250 57.630 56.400 -0.033 0.000 0.799 230 E CB -0.269 29.431 29.700 0.000 0.000 0.748 230 E HN 0.355 nan 8.360 nan 0.000 0.449 231 Y N 1.412 121.644 120.300 -0.113 0.000 2.128 231 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 231 Y C 2.065 177.894 175.900 -0.118 0.000 1.154 231 Y CA 1.818 59.845 58.100 -0.122 0.000 1.149 231 Y CB -0.516 37.837 38.460 -0.178 0.000 0.976 231 Y HN 0.021 nan 8.280 nan 0.000 0.505 232 I N 0.123 120.472 120.570 -0.368 0.000 2.179 232 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 232 I C 2.605 178.533 176.117 -0.315 0.000 1.088 232 I CA 1.546 62.601 61.300 -0.409 0.000 1.357 232 I CB -0.450 37.443 38.000 -0.179 0.000 1.051 232 I HN 0.154 nan 8.210 nan 0.000 0.409 233 R N 0.598 120.955 120.500 -0.238 0.000 2.096 233 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 233 R C 2.482 178.677 176.300 -0.176 0.000 1.127 233 R CA 1.777 57.751 56.100 -0.210 0.000 0.968 233 R CB -0.668 29.526 30.300 -0.177 0.000 0.861 233 R HN 0.500 nan 8.270 nan 0.000 0.440 234 S N 0.671 116.271 115.700 -0.166 0.000 2.442 234 S HA -0.106 4.363 4.470 -0.001 0.000 0.236 234 S C 1.786 176.301 174.600 -0.141 0.000 1.007 234 S CA 0.778 58.906 58.200 -0.119 0.000 0.965 234 S CB -0.115 63.050 63.200 -0.059 0.000 0.773 234 S HN 0.301 nan 8.310 nan 0.000 0.504 235 R N 1.014 121.382 120.500 -0.221 0.000 2.275 235 R HA 0.331 4.670 4.340 -0.001 0.000 0.199 235 R C 1.344 177.566 176.300 -0.130 0.000 0.989 235 R CA 0.401 56.386 56.100 -0.192 0.000 1.016 235 R CB -0.323 29.806 30.300 -0.285 0.000 0.918 235 R HN 0.584 nan 8.270 nan 0.000 0.473 236 G N 0.064 108.785 108.800 -0.132 0.000 2.728 236 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.294 236 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.294 236 G C 0.395 175.237 174.900 -0.097 0.000 1.342 236 G CA -0.169 44.871 45.100 -0.101 0.000 0.866 236 G HN 0.216 nan 8.290 nan 0.000 0.534 237 S N -1.188 114.465 115.700 -0.078 0.000 2.562 237 S HA 0.144 4.613 4.470 -0.001 0.000 0.221 237 S C 1.297 175.869 174.600 -0.047 0.000 0.975 237 S CA 1.385 59.543 58.200 -0.071 0.000 0.918 237 S CB 0.181 63.343 63.200 -0.062 0.000 0.772 237 S HN 0.671 nan 8.310 nan 0.000 0.531 238 K N 1.819 122.195 120.400 -0.041 0.000 2.498 238 K HA 0.309 4.628 4.320 -0.001 0.000 0.207 238 K C 0.133 176.719 176.600 -0.024 0.000 1.033 238 K CA -0.190 56.083 56.287 -0.024 0.000 1.138 238 K CB 0.655 33.145 32.500 -0.018 0.000 0.860 238 K HN 0.240 nan 8.250 nan 0.000 0.490 239 S N 1.052 116.728 115.700 -0.040 0.000 2.558 239 S HA -0.056 4.414 4.470 -0.001 0.000 0.288 239 S C 1.471 176.063 174.600 -0.012 0.000 1.318 239 S CA 0.085 58.260 58.200 -0.042 0.000 1.056 239 S CB 0.625 63.781 63.200 -0.075 0.000 0.853 239 S HN 0.507 nan 8.310 nan 0.000 0.505 240 T N 2.100 116.652 114.554 -0.003 0.000 3.113 240 T HA 0.361 4.711 4.350 -0.001 0.000 0.256 240 T C 0.466 175.179 174.700 0.023 0.000 1.131 240 T CA 0.304 62.411 62.100 0.011 0.000 1.074 240 T CB -0.103 68.773 68.868 0.015 0.000 0.944 240 T HN 0.703 nan 8.240 nan 0.000 0.516 241 A N 1.531 124.366 122.820 0.025 0.000 2.312 241 A HA 0.733 5.053 4.320 -0.001 0.000 0.326 241 A C 0.134 177.755 177.584 0.062 0.000 1.172 241 A CA -0.699 51.373 52.037 0.057 0.000 0.821 241 A CB 1.068 20.115 19.000 0.079 0.000 1.166 241 A HN 0.642 nan 8.150 nan 0.000 0.493 242 S N 1.548 117.309 115.700 0.102 0.000 2.536 242 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 242 S C -3.332 171.362 174.600 0.156 0.000 1.134 242 S CA -1.535 56.740 58.200 0.124 0.000 0.897 242 S CB 1.624 64.901 63.200 0.130 0.000 1.094 242 S HN 0.377 nan 8.310 nan 0.000 0.473 243 P HA 0.335 nan 4.420 nan 0.000 0.268 243 P C 0.078 177.446 177.300 0.114 0.000 1.204 243 P CA -0.297 62.903 63.100 0.166 0.000 0.768 243 P CB 0.673 32.491 31.700 0.198 0.000 0.842 244 R N 2.839 123.379 120.500 0.067 0.000 2.350 244 R HA 0.279 4.619 4.340 -0.001 0.000 0.199 244 R C 0.159 176.349 176.300 -0.183 0.000 0.876 244 R CA 0.296 56.400 56.100 0.007 0.000 1.062 244 R CB 0.267 30.592 30.300 0.041 0.000 1.263 244 R HN 0.499 nan 8.270 nan 0.000 0.641 245 L N -2.545 118.525 121.223 -0.255 0.000 2.720 245 L HA 0.720 5.059 4.340 -0.001 0.000 0.261 245 L C -1.591 175.140 176.870 -0.232 0.000 1.046 245 L CA -1.157 53.383 54.840 -0.500 0.000 0.886 245 L CB 2.126 43.444 42.059 -1.234 0.000 1.493 245 L HN -0.227 nan 8.230 nan 0.000 0.407 246 V N 0.179 119.926 119.914 -0.279 0.000 2.925 246 V HA 0.839 4.959 4.120 -0.001 0.000 0.311 246 V C -0.943 175.029 176.094 -0.202 0.000 1.104 246 V CA 0.251 62.429 62.300 -0.203 0.000 0.954 246 V CB 2.370 33.938 31.823 -0.424 0.000 1.022 246 V HN 1.071 nan 8.190 nan 0.000 0.427 247 S N 4.550 120.192 115.700 -0.097 0.000 2.568 247 S HA 0.889 5.359 4.470 -0.001 0.000 0.293 247 S C -0.690 173.794 174.600 -0.193 0.000 1.089 247 S CA -0.012 58.078 58.200 -0.182 0.000 0.945 247 S CB 1.252 64.440 63.200 -0.020 0.000 1.077 247 S HN 1.793 nan 8.310 nan 0.000 0.485 248 C N 1.918 121.130 119.300 -0.148 0.000 3.173 248 C HA 0.720 5.179 4.460 -0.001 0.000 0.310 248 C C -1.096 173.915 174.990 0.036 0.000 1.306 248 C CA -0.987 58.047 59.018 0.027 0.000 1.426 248 C CB 0.801 28.689 27.740 0.247 0.000 1.800 248 C HN 0.774 nan 8.230 nan 0.000 0.470 249 D N 1.396 121.842 120.400 0.077 0.000 2.345 249 D HA 0.345 4.984 4.640 -0.001 0.000 0.247 249 D C -0.268 176.061 176.300 0.049 0.000 1.108 249 D CA 0.040 54.059 54.000 0.032 0.000 0.894 249 D CB 1.297 42.106 40.800 0.015 0.000 1.203 249 D HN 0.489 nan 8.370 nan 0.000 0.430 250 L N 2.663 123.898 121.223 0.020 0.000 2.598 250 L HA 0.167 4.506 4.340 -0.001 0.000 0.241 250 L C 0.525 177.377 176.870 -0.030 0.000 1.244 250 L CA 0.161 55.012 54.840 0.019 0.000 1.198 250 L CB -0.621 41.429 42.059 -0.017 0.000 1.448 250 L HN 0.366 nan 8.230 nan 0.000 0.406 251 T N -3.734 110.774 114.554 -0.078 0.000 2.669 251 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 251 T C 0.126 174.698 174.700 -0.212 0.000 1.019 251 T CA -0.739 61.291 62.100 -0.117 0.000 1.039 251 T CB 0.988 69.793 68.868 -0.106 0.000 1.374 251 T HN 0.187 nan 8.240 nan 0.000 0.523 252 S N 0.766 116.346 115.700 -0.201 0.000 2.558 252 S HA 0.136 4.606 4.470 -0.001 0.000 0.288 252 S C -1.852 172.478 174.600 -0.450 0.000 1.318 252 S CA -0.576 57.466 58.200 -0.263 0.000 1.056 252 S CB -0.032 63.066 63.200 -0.170 0.000 0.853 252 S HN 0.476 nan 8.310 nan 0.000 0.505 253 P HA -0.152 nan 4.420 nan 0.000 0.216 253 P C 1.661 178.628 177.300 -0.554 0.000 1.154 253 P CA 2.098 64.528 63.100 -1.118 0.000 0.865 253 P CB -0.234 31.052 31.700 -0.690 0.000 0.789 254 A N -0.428 122.233 122.820 -0.265 0.000 2.024 254 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 254 A C 1.889 179.412 177.584 -0.101 0.000 1.164 254 A CA 1.684 53.652 52.037 -0.115 0.000 0.643 254 A CB -0.833 18.123 19.000 -0.074 0.000 0.806 254 A HN 0.239 nan 8.150 nan 0.000 0.451 255 K N -0.657 119.650 120.400 -0.155 0.000 2.358 255 K HA 0.152 4.471 4.320 -0.001 0.000 0.200 255 K C 0.395 176.943 176.600 -0.085 0.000 1.030 255 K CA 0.162 56.394 56.287 -0.091 0.000 1.097 255 K CB 0.444 32.895 32.500 -0.082 0.000 0.862 255 K HN 0.289 nan 8.250 nan 0.000 0.534 256 S N 1.415 117.004 115.700 -0.185 0.000 2.525 256 S HA 0.273 4.743 4.470 -0.001 0.000 0.278 256 S C -0.214 174.460 174.600 0.123 0.000 1.234 256 S CA -0.730 57.404 58.200 -0.110 0.000 1.058 256 S CB 0.647 63.636 63.200 -0.352 0.000 0.983 256 S HN 0.117 nan 8.310 nan 0.000 0.495 257 R N 3.266 123.838 120.500 0.119 0.000 2.410 257 R HA 0.495 4.834 4.340 -0.001 0.000 0.288 257 R C -0.605 175.786 176.300 0.152 0.000 1.051 257 R CA -0.328 55.827 56.100 0.091 0.000 1.021 257 R CB 0.794 31.081 30.300 -0.023 0.000 1.032 257 R HN 0.591 nan 8.270 nan 0.000 0.481 258 I N 2.417 123.033 120.570 0.077 0.000 2.377 258 I HA 0.274 4.443 4.170 -0.001 0.000 0.293 258 I C -0.312 175.723 176.117 -0.138 0.000 0.987 258 I CA -0.517 60.755 61.300 -0.046 0.000 1.185 258 I CB 1.550 39.483 38.000 -0.112 0.000 1.341 258 I HN 0.331 nan 8.210 nan 0.000 0.455 259 K N 6.852 127.159 120.400 -0.154 0.000 2.426 259 K HA 0.637 4.957 4.320 -0.001 0.000 0.254 259 K C -1.169 175.336 176.600 -0.158 0.000 0.936 259 K CA -0.383 55.797 56.287 -0.179 0.000 0.801 259 K CB 2.361 34.759 32.500 -0.171 0.000 1.139 259 K HN 0.437 nan 8.250 nan 0.000 0.424 260 I N 3.572 124.041 120.570 -0.169 0.000 2.339 260 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 260 I C -0.940 175.173 176.117 -0.007 0.000 0.994 260 I CA -0.865 60.384 61.300 -0.085 0.000 1.191 260 I CB 0.709 38.603 38.000 -0.177 0.000 1.343 260 I HN 0.457 nan 8.210 nan 0.000 0.458 261 Y N 6.422 126.710 120.300 -0.020 0.000 2.330 261 Y HA 0.542 5.092 4.550 -0.001 0.000 0.336 261 Y C -0.147 175.797 175.900 0.073 0.000 1.036 261 Y CA -0.583 57.525 58.100 0.012 0.000 1.125 261 Y CB 1.262 39.650 38.460 -0.121 0.000 1.194 261 Y HN 0.285 nan 8.280 nan 0.000 0.469 262 L N 4.843 126.240 121.223 0.291 0.000 2.322 262 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 262 L C -0.710 176.281 176.870 0.200 0.000 1.014 262 L CA -1.084 53.910 54.840 0.256 0.000 0.815 262 L CB 1.626 43.884 42.059 0.332 0.000 1.247 262 L HN 0.461 nan 8.230 nan 0.000 0.421 263 L N 3.200 124.513 121.223 0.149 0.000 2.367 263 L HA 0.249 4.589 4.340 -0.001 0.000 0.275 263 L C -0.079 176.844 176.870 0.090 0.000 1.129 263 L CA 0.261 55.162 54.840 0.102 0.000 0.839 263 L CB 0.808 42.909 42.059 0.070 0.000 1.133 263 L HN 0.543 nan 8.230 nan 0.000 0.453 264 E N 3.086 123.337 120.200 0.084 0.000 2.149 264 E HA 0.235 4.585 4.350 -0.001 0.000 0.255 264 E C 0.011 176.632 176.600 0.035 0.000 0.888 264 E CA -0.031 56.415 56.400 0.077 0.000 0.742 264 E CB 1.247 31.017 29.700 0.117 0.000 1.164 264 E HN 0.706 nan 8.360 nan 0.000 0.422 265 Q N 2.543 122.341 119.800 -0.004 0.000 2.378 265 Q HA 0.049 4.389 4.340 -0.001 0.000 0.205 265 Q C 0.239 176.246 176.000 0.012 0.000 0.954 265 Q CA 0.414 56.196 55.803 -0.035 0.000 0.901 265 Q CB 0.067 28.756 28.738 -0.082 0.000 0.981 265 Q HN 0.459 nan 8.270 nan 0.000 0.483 266 M N 1.224 120.844 119.600 0.033 0.000 2.135 266 M HA 0.133 4.613 4.480 -0.001 0.000 0.345 266 M C -1.181 175.166 176.300 0.078 0.000 1.340 266 M CA -0.340 54.989 55.300 0.048 0.000 1.162 266 M CB 0.810 33.431 32.600 0.035 0.000 1.570 266 M HN -0.293 nan 8.290 nan 0.000 0.454 267 V N 5.953 125.936 119.914 0.115 0.000 2.338 267 V HA 0.558 4.677 4.120 -0.001 0.000 0.255 267 V C -0.093 176.168 176.094 0.278 0.000 1.082 267 V CA -0.008 62.420 62.300 0.214 0.000 0.951 267 V CB -0.879 31.072 31.823 0.213 0.000 1.102 267 V HN 0.983 nan 8.190 nan 0.000 0.489 268 S N 3.816 119.593 115.700 0.128 0.000 2.565 268 S HA 0.484 4.954 4.470 -0.001 0.000 0.269 268 S C 0.006 174.083 174.600 -0.873 0.000 1.153 268 S CA -0.744 57.355 58.200 -0.169 0.000 0.835 268 S CB 1.816 64.960 63.200 -0.093 0.000 1.122 268 S HN 0.305 nan 8.310 nan 0.000 0.462 269 L N 1.478 121.771 121.223 -1.550 0.000 2.042 269 L HA 0.024 4.364 4.340 -0.001 0.000 0.210 269 L C 2.205 178.718 176.870 -0.595 0.000 1.076 269 L CA 2.254 56.223 54.840 -1.451 0.000 0.749 269 L CB -1.354 39.911 42.059 -1.324 0.000 0.893 269 L HN 0.904 nan 8.230 nan 0.000 0.432 270 E N -0.043 119.926 120.200 -0.385 0.000 2.058 270 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 270 E C 2.251 178.782 176.600 -0.115 0.000 0.997 270 E CA 1.616 57.905 56.400 -0.186 0.000 0.801 270 E CB -0.655 28.975 29.700 -0.117 0.000 0.746 270 E HN 0.618 nan 8.360 nan 0.000 0.450 271 A N 0.420 123.170 122.820 -0.116 0.000 1.902 271 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 271 A C 2.204 179.791 177.584 0.004 0.000 1.181 271 A CA 1.726 53.751 52.037 -0.021 0.000 0.623 271 A CB -0.519 18.480 19.000 -0.000 0.000 0.818 271 A HN 0.298 nan 8.150 nan 0.000 0.443 272 M N -0.581 118.966 119.600 -0.089 0.000 2.175 272 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 272 M C 1.917 178.242 176.300 0.042 0.000 1.063 272 M CA 1.735 57.008 55.300 -0.045 0.000 1.119 272 M CB -0.200 32.308 32.600 -0.154 0.000 1.377 272 M HN 0.527 nan 8.290 nan 0.000 0.415 273 E N -0.067 120.124 120.200 -0.016 0.000 2.077 273 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 273 E C 1.519 178.207 176.600 0.147 0.000 0.989 273 E CA 1.645 58.087 56.400 0.070 0.000 0.800 273 E CB -0.255 29.438 29.700 -0.012 0.000 0.746 273 E HN 0.603 nan 8.360 nan 0.000 0.452 274 D N 0.730 121.197 120.400 0.111 0.000 2.117 274 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 274 D C 1.976 178.379 176.300 0.172 0.000 0.987 274 D CA 0.890 54.978 54.000 0.147 0.000 0.829 274 D CB 0.025 40.931 40.800 0.177 0.000 0.961 274 D HN 0.042 nan 8.370 nan 0.000 0.460 275 L N -0.252 121.128 121.223 0.262 0.000 2.017 275 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 275 L C 2.433 179.468 176.870 0.276 0.000 1.073 275 L CA 0.966 56.027 54.840 0.368 0.000 0.745 275 L CB -0.637 41.654 42.059 0.387 0.000 0.894 275 L HN 0.386 nan 8.230 nan 0.000 0.432 276 W N 1.306 122.641 121.300 0.059 0.000 2.342 276 W HA -0.234 4.426 4.660 -0.001 0.000 0.297 276 W C 2.147 178.681 176.519 0.024 0.000 1.213 276 W CA 2.150 59.517 57.345 0.037 0.000 1.251 276 W CB -0.054 29.427 29.460 0.034 0.000 1.136 276 W HN 0.332 nan 8.180 nan 0.000 0.526 277 T N -1.092 113.497 114.554 0.059 0.000 3.069 277 T HA 0.141 4.490 4.350 -0.001 0.000 0.252 277 T C 0.896 175.477 174.700 -0.198 0.000 1.053 277 T CA 0.057 62.125 62.100 -0.053 0.000 0.964 277 T CB -0.463 68.439 68.868 0.057 0.000 1.005 277 T HN -0.012 nan 8.240 nan 0.000 0.532 278 L N 1.340 122.335 121.223 -0.380 0.000 3.762 278 L HA -0.094 4.246 4.340 -0.001 0.000 0.460 278 L C 1.227 177.692 176.870 -0.676 0.000 1.255 278 L CA 0.737 54.948 54.840 -1.050 0.000 0.783 278 L CB -2.287 39.271 42.059 -0.835 0.000 1.600 278 L HN 0.710 nan 8.230 nan 0.000 0.862 279 G N -0.835 107.822 108.800 -0.239 0.000 2.295 279 G HA2 0.153 4.113 3.960 -0.001 0.000 0.287 279 G HA3 0.153 4.113 3.960 -0.001 0.000 0.287 279 G C 1.276 176.192 174.900 0.027 0.000 1.055 279 G CA 0.670 45.824 45.100 0.090 0.000 0.922 279 G HN 2.064 nan 8.290 nan 0.000 0.503 280 G N -1.365 107.428 108.800 -0.012 0.000 2.159 280 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.256 280 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.256 280 G C 1.168 176.058 174.900 -0.016 0.000 0.977 280 G CA 1.213 46.314 45.100 0.002 0.000 0.652 280 G HN 0.958 nan 8.290 nan 0.000 0.531 281 R N -0.228 120.240 120.500 -0.053 0.000 2.115 281 R HA 0.069 4.408 4.340 -0.001 0.000 0.230 281 R C 1.284 177.554 176.300 -0.051 0.000 1.111 281 R CA 0.914 56.983 56.100 -0.052 0.000 0.976 281 R CB -0.025 30.229 30.300 -0.078 0.000 0.870 281 R HN 0.347 nan 8.270 nan 0.000 0.445 282 R N 0.899 121.358 120.500 -0.069 0.000 2.204 282 R HA 0.239 4.579 4.340 -0.001 0.000 0.341 282 R C 0.282 176.579 176.300 -0.006 0.000 1.035 282 R CA -0.096 55.971 56.100 -0.054 0.000 0.887 282 R CB 1.163 31.395 30.300 -0.114 0.000 1.114 282 R HN 0.071 nan 8.270 nan 0.000 0.473 283 R N 0.810 121.317 120.500 0.011 0.000 2.509 283 R HA 0.029 4.368 4.340 -0.001 0.000 0.297 283 R C -0.054 176.273 176.300 0.044 0.000 0.951 283 R CA -0.167 55.953 56.100 0.033 0.000 1.103 283 R CB 0.544 30.858 30.300 0.024 0.000 1.283 283 R HN 0.700 nan 8.270 nan 0.000 0.534 284 D N 0.164 120.590 120.400 0.042 0.000 2.368 284 D HA -0.014 4.625 4.640 -0.001 0.000 0.240 284 D C 0.860 177.209 176.300 0.081 0.000 1.169 284 D CA 0.241 54.273 54.000 0.052 0.000 0.906 284 D CB 1.123 41.949 40.800 0.043 0.000 1.187 284 D HN -0.038 nan 8.370 nan 0.000 0.435 285 A N 1.813 124.680 122.820 0.080 0.000 1.908 285 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 285 A C 2.317 179.989 177.584 0.147 0.000 1.181 285 A CA 2.264 54.359 52.037 0.097 0.000 0.627 285 A CB -0.873 18.176 19.000 0.082 0.000 0.818 285 A HN 0.654 nan 8.150 nan 0.000 0.445 286 S N -1.179 114.624 115.700 0.171 0.000 2.356 286 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 286 S C 2.082 176.886 174.600 0.340 0.000 1.032 286 S CA 2.242 60.614 58.200 0.286 0.000 1.005 286 S CB -0.682 62.657 63.200 0.232 0.000 0.867 286 S HN 0.602 nan 8.310 nan 0.000 0.449 287 T N 2.835 117.536 114.554 0.246 0.000 2.720 287 T HA -0.017 4.332 4.350 -0.001 0.000 0.268 287 T C 1.692 176.635 174.700 0.404 0.000 1.037 287 T CA 1.609 63.892 62.100 0.306 0.000 1.144 287 T CB -0.398 68.543 68.868 0.121 0.000 0.864 287 T HN 0.355 nan 8.240 nan 0.000 0.444 288 L N 0.521 121.876 121.223 0.221 0.000 2.093 288 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 288 L C 2.701 179.607 176.870 0.060 0.000 1.085 288 L CA 1.242 56.167 54.840 0.142 0.000 0.755 288 L CB -0.590 41.524 42.059 0.093 0.000 0.904 288 L HN 0.334 nan 8.230 nan 0.000 0.435 289 E N 0.411 120.635 120.200 0.040 0.000 2.077 289 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 289 E C 2.255 178.626 176.600 -0.381 0.000 0.989 289 E CA 1.147 57.484 56.400 -0.105 0.000 0.800 289 E CB -0.316 29.383 29.700 -0.003 0.000 0.746 289 E HN 0.558 nan 8.360 nan 0.000 0.452 290 G N 1.761 110.301 108.800 -0.433 0.000 2.440 290 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 290 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 290 G C 1.573 176.250 174.900 -0.372 0.000 1.154 290 G CA 0.629 45.521 45.100 -0.346 0.000 0.767 290 G HN 0.141 nan 8.290 nan 0.000 0.552 291 L N 1.980 123.057 121.223 -0.244 0.000 2.079 291 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 291 L C 3.117 179.804 176.870 -0.306 0.000 1.081 291 L CA 2.533 57.122 54.840 -0.418 0.000 0.752 291 L CB -0.708 41.311 42.059 -0.067 0.000 0.896 291 L HN 0.368 nan 8.230 nan 0.000 0.433 292 S N -1.409 114.168 115.700 -0.204 0.000 2.419 292 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 292 S C 1.982 176.466 174.600 -0.194 0.000 1.016 292 S CA 1.382 59.487 58.200 -0.158 0.000 0.974 292 S CB -0.783 62.353 63.200 -0.106 0.000 0.786 292 S HN 0.519 nan 8.310 nan 0.000 0.492 293 L N 0.779 121.836 121.223 -0.276 0.000 2.209 293 L HA 0.062 4.402 4.340 -0.001 0.000 0.207 293 L C 2.641 179.172 176.870 -0.565 0.000 1.094 293 L CA 0.466 55.117 54.840 -0.316 0.000 0.790 293 L CB -0.545 41.374 42.059 -0.233 0.000 0.932 293 L HN 0.220 nan 8.230 nan 0.000 0.447 294 V N 0.268 119.795 119.914 -0.645 0.000 2.287 294 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 294 V C 2.622 178.640 176.094 -0.127 0.000 1.053 294 V CA 1.858 63.899 62.300 -0.432 0.000 1.027 294 V CB -0.632 30.878 31.823 -0.522 0.000 0.646 294 V HN 0.432 nan 8.190 nan 0.000 0.447 295 R N -0.226 120.186 120.500 -0.148 0.000 2.081 295 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 295 R C 2.390 178.696 176.300 0.009 0.000 1.131 295 R CA 1.725 57.809 56.100 -0.027 0.000 0.960 295 R CB -0.339 29.921 30.300 -0.068 0.000 0.856 295 R HN 0.664 nan 8.270 nan 0.000 0.436 296 E N 1.188 121.343 120.200 -0.074 0.000 2.051 296 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 296 E C 1.992 178.510 176.600 -0.137 0.000 0.991 296 E CA 1.022 57.386 56.400 -0.060 0.000 0.799 296 E CB -0.020 29.671 29.700 -0.015 0.000 0.748 296 E HN 0.248 nan 8.360 nan 0.000 0.449 297 L N 0.463 121.488 121.223 -0.329 0.000 2.012 297 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 297 L C 2.581 179.125 176.870 -0.543 0.000 1.073 297 L CA 1.503 55.934 54.840 -0.681 0.000 0.748 297 L CB -0.744 40.605 42.059 -1.183 0.000 0.891 297 L HN 0.505 nan 8.230 nan 0.000 0.431 298 W N 1.699 122.823 121.300 -0.293 0.000 2.304 298 W HA -0.294 4.366 4.660 -0.001 0.000 0.315 298 W C 2.008 178.466 176.519 -0.102 0.000 1.233 298 W CA 2.206 59.544 57.345 -0.011 0.000 1.261 298 W CB -0.244 29.275 29.460 0.098 0.000 1.150 298 W HN 0.317 nan 8.180 nan 0.000 0.494 299 D N 0.279 120.702 120.400 0.038 0.000 2.224 299 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 299 D C 2.330 178.534 176.300 -0.161 0.000 0.965 299 D CA 1.207 55.193 54.000 -0.024 0.000 0.852 299 D CB -0.529 40.290 40.800 0.033 0.000 0.947 299 D HN 0.281 nan 8.370 nan 0.000 0.494 300 L N 0.160 121.250 121.223 -0.223 0.000 2.068 300 L HA -0.006 4.334 4.340 -0.001 0.000 0.204 300 L C 2.420 179.102 176.870 -0.313 0.000 1.076 300 L CA 0.601 55.294 54.840 -0.245 0.000 0.753 300 L CB -0.130 41.778 42.059 -0.253 0.000 0.910 300 L HN -0.059 nan 8.230 nan 0.000 0.439 301 I N -0.787 119.527 120.570 -0.427 0.000 2.439 301 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 301 I C 0.555 176.428 176.117 -0.407 0.000 1.139 301 I CA 0.437 61.474 61.300 -0.439 0.000 1.438 301 I CB -0.144 37.535 38.000 -0.535 0.000 1.085 301 I HN 0.343 nan 8.210 nan 0.000 0.427 302 Q N 1.471 120.978 119.800 -0.488 0.000 2.452 302 Q HA -0.180 4.159 4.340 -0.001 0.000 0.318 302 Q C -0.387 175.356 176.000 -0.429 0.000 1.386 302 Q CA 0.127 55.664 55.803 -0.443 0.000 0.872 302 Q CB -1.921 26.664 28.738 -0.255 0.000 1.151 302 Q HN 0.510 nan 8.270 nan 0.000 0.417 303 L N 0.460 121.314 121.223 -0.615 0.000 2.506 303 L HA 0.034 4.373 4.340 -0.001 0.000 0.281 303 L C 0.920 177.640 176.870 -0.250 0.000 1.228 303 L CA 0.188 54.780 54.840 -0.413 0.000 0.850 303 L CB 0.467 42.253 42.059 -0.456 0.000 1.110 303 L HN 0.151 nan 8.230 nan 0.000 0.496 304 S N 3.452 119.078 115.700 -0.123 0.000 2.443 304 S HA 0.188 4.658 4.470 -0.001 0.000 0.284 304 S C -2.068 172.579 174.600 0.077 0.000 1.206 304 S CA -0.960 57.237 58.200 -0.005 0.000 1.074 304 S CB 0.343 63.551 63.200 0.012 0.000 0.963 304 S HN 0.359 nan 8.310 nan 0.000 0.501 305 P HA 0.658 nan 4.420 nan 0.000 0.278 305 P C 0.317 177.711 177.300 0.157 0.000 1.258 305 P CA -0.085 63.149 63.100 0.224 0.000 0.811 305 P CB 0.678 32.543 31.700 0.275 0.000 1.063 306 G N -0.557 108.329 108.800 0.143 0.000 2.381 306 G HA2 0.071 4.031 3.960 -0.001 0.000 0.672 306 G HA3 0.071 4.031 3.960 -0.001 0.000 0.672 306 G C -1.650 173.301 174.900 0.085 0.000 1.324 306 G CA -0.997 44.163 45.100 0.099 0.000 0.975 306 G HN 0.627 nan 8.290 nan 0.000 0.593 307 L N 0.527 121.787 121.223 0.062 0.000 2.490 307 L HA 0.505 4.845 4.340 -0.001 0.000 0.274 307 L C 0.245 177.144 176.870 0.049 0.000 1.201 307 L CA 0.142 55.009 54.840 0.045 0.000 0.869 307 L CB 0.318 42.397 42.059 0.034 0.000 1.123 307 L HN 0.493 nan 8.230 nan 0.000 0.484 308 K N 3.519 123.935 120.400 0.027 0.000 2.292 308 K HA 0.392 4.712 4.320 -0.001 0.000 0.257 308 K C -0.182 176.404 176.600 -0.023 0.000 0.940 308 K CA -0.469 55.831 56.287 0.022 0.000 0.811 308 K CB 1.581 34.089 32.500 0.014 0.000 1.120 308 K HN 0.752 nan 8.250 nan 0.000 0.428 309 S N 1.694 117.400 115.700 0.010 0.000 2.606 309 S HA 0.205 4.674 4.470 -0.001 0.000 0.257 309 S C 0.212 174.788 174.600 -0.040 0.000 1.327 309 S CA -0.325 57.886 58.200 0.018 0.000 0.984 309 S CB 0.026 63.270 63.200 0.073 0.000 0.941 309 S HN 0.357 nan 8.310 nan 0.000 0.576 310 Y N 2.284 122.605 120.300 0.034 0.000 2.578 310 Y HA 0.255 4.804 4.550 -0.001 0.000 0.339 310 Y C -1.196 174.715 175.900 0.019 0.000 1.231 310 Y CA -0.904 57.212 58.100 0.027 0.000 1.461 310 Y CB 0.055 38.528 38.460 0.021 0.000 1.323 310 Y HN 0.580 nan 8.280 nan 0.000 0.590 311 P HA 0.298 nan 4.420 nan 0.000 0.282 311 P C -1.117 176.219 177.300 0.060 0.000 1.287 311 P CA -0.655 62.493 63.100 0.081 0.000 0.792 311 P CB 0.628 32.352 31.700 0.039 0.000 1.163 312 A N 0.992 123.815 122.820 0.005 0.000 2.555 312 A HA 0.150 4.470 4.320 -0.001 0.000 0.233 312 A C -1.188 176.365 177.584 -0.050 0.000 1.060 312 A CA -0.476 51.532 52.037 -0.047 0.000 0.759 312 A CB -1.412 17.521 19.000 -0.110 0.000 0.995 312 A HN 0.411 nan 8.150 nan 0.000 0.506 313 P HA -0.055 nan 4.420 nan 0.000 0.216 313 P C -0.121 177.231 177.300 0.088 0.000 1.150 313 P CA 2.020 65.141 63.100 0.035 0.000 0.837 313 P CB -0.153 31.603 31.700 0.093 0.000 0.786 314 Y N -4.369 115.861 120.300 -0.117 0.000 2.689 314 Y HA 0.594 5.144 4.550 -0.001 0.000 0.333 314 Y C -1.688 174.126 175.900 -0.145 0.000 1.208 314 Y CA -1.724 56.280 58.100 -0.160 0.000 1.055 314 Y CB 0.555 38.919 38.460 -0.160 0.000 1.304 314 Y HN -0.391 nan 8.280 nan 0.000 0.455 315 L N 2.927 124.004 121.223 -0.243 0.000 2.313 315 L HA 0.588 4.928 4.340 -0.001 0.000 0.283 315 L C -2.559 174.349 176.870 0.063 0.000 1.013 315 L CA -2.157 52.528 54.840 -0.259 0.000 0.816 315 L CB 1.762 43.603 42.059 -0.362 0.000 1.236 315 L HN 0.404 nan 8.230 nan 0.000 0.419 316 P HA 0.043 nan 4.420 nan 0.000 0.269 316 P C -0.395 177.075 177.300 0.284 0.000 1.217 316 P CA -0.242 62.991 63.100 0.222 0.000 0.783 316 P CB 0.438 32.203 31.700 0.108 0.000 0.898 317 L N 1.299 122.640 121.223 0.197 0.000 2.514 317 L HA 0.141 4.481 4.340 -0.001 0.000 0.280 317 L C 1.864 178.737 176.870 0.006 0.000 1.223 317 L CA 1.091 55.957 54.840 0.043 0.000 0.864 317 L CB -0.948 41.120 42.059 0.015 0.000 1.118 317 L HN 0.827 nan 8.230 nan 0.000 0.494 318 G N 1.994 110.711 108.800 -0.138 0.000 2.225 318 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 318 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 318 G C 0.134 175.006 174.900 -0.047 0.000 0.988 318 G CA -0.013 45.027 45.100 -0.100 0.000 0.625 318 G HN 0.406 nan 8.290 nan 0.000 0.527 319 V N 3.410 123.368 119.914 0.074 0.000 2.455 319 V HA 0.348 4.468 4.120 -0.001 0.000 0.273 319 V C 1.079 177.244 176.094 0.117 0.000 1.045 319 V CA -0.875 61.484 62.300 0.099 0.000 0.976 319 V CB 1.192 33.075 31.823 0.101 0.000 0.993 319 V HN 0.264 nan 8.190 nan 0.000 0.475 320 I N 8.330 128.929 120.570 0.048 0.000 2.587 320 I HA 0.158 4.328 4.170 -0.001 0.000 0.284 320 I C -1.714 174.439 176.117 0.060 0.000 1.134 320 I CA -2.352 58.984 61.300 0.060 0.000 1.410 320 I CB 0.183 38.221 38.000 0.062 0.000 1.392 320 I HN 0.436 nan 8.210 nan 0.000 0.545 321 P HA 0.127 nan 4.420 nan 0.000 0.269 321 P C -0.453 176.842 177.300 -0.008 0.000 1.209 321 P CA -0.062 63.033 63.100 -0.009 0.000 0.776 321 P CB 0.684 32.261 31.700 -0.205 0.000 0.876 322 D N 0.899 121.319 120.400 0.033 0.000 2.552 322 D HA 0.183 4.822 4.640 -0.001 0.000 0.285 322 D C -0.785 175.617 176.300 0.171 0.000 1.206 322 D CA -0.350 53.708 54.000 0.096 0.000 0.826 322 D CB 0.285 41.142 40.800 0.095 0.000 1.179 322 D HN 0.503 nan 8.370 nan 0.000 0.508 323 E N 0.102 120.334 120.200 0.054 0.000 2.429 323 E HA 0.613 4.963 4.350 -0.001 0.000 0.280 323 E C -1.090 175.354 176.600 -0.261 0.000 1.068 323 E CA -1.145 55.279 56.400 0.039 0.000 0.837 323 E CB 1.456 31.204 29.700 0.081 0.000 1.357 323 E HN -0.118 nan 8.360 nan 0.000 0.455 324 R N 0.747 121.121 120.500 -0.211 0.000 2.725 324 R HA 0.583 4.923 4.340 -0.001 0.000 0.277 324 R C -0.867 175.401 176.300 -0.053 0.000 0.987 324 R CA -0.788 55.176 56.100 -0.226 0.000 0.901 324 R CB 1.665 31.743 30.300 -0.369 0.000 1.207 324 R HN 0.583 nan 8.270 nan 0.000 0.463 325 L N 2.018 123.219 121.223 -0.037 0.000 2.313 325 L HA 0.594 4.934 4.340 -0.001 0.000 0.268 325 L C -2.069 174.797 176.870 -0.007 0.000 1.010 325 L CA -2.365 52.465 54.840 -0.016 0.000 0.814 325 L CB 1.654 43.697 42.059 -0.025 0.000 1.304 325 L HN 0.202 nan 8.230 nan 0.000 0.441 326 P HA 0.091 nan 4.420 nan 0.000 0.268 326 P C -0.469 176.873 177.300 0.070 0.000 1.208 326 P CA -0.061 63.040 63.100 0.002 0.000 0.777 326 P CB 0.434 32.093 31.700 -0.068 0.000 0.875 327 L N 1.801 123.082 121.223 0.098 0.000 2.475 327 L HA 0.333 4.672 4.340 -0.001 0.000 0.250 327 L C 0.850 177.825 176.870 0.175 0.000 1.224 327 L CA 0.110 55.040 54.840 0.150 0.000 0.821 327 L CB 0.000 42.133 42.059 0.124 0.000 1.141 327 L HN 0.302 nan 8.230 nan 0.000 0.494 328 M N 0.129 119.873 119.600 0.239 0.000 2.575 328 M HA 0.654 5.134 4.480 -0.001 0.000 0.284 328 M C -1.292 175.210 176.300 0.338 0.000 1.253 328 M CA -0.514 54.921 55.300 0.225 0.000 0.861 328 M CB 2.510 35.156 32.600 0.077 0.000 1.733 328 M HN 0.674 nan 8.290 nan 0.000 0.462 329 A N 2.054 125.031 122.820 0.262 0.000 2.549 329 A HA 0.782 5.101 4.320 -0.001 0.000 0.297 329 A C -1.518 176.011 177.584 -0.092 0.000 1.061 329 A CA -0.785 51.332 52.037 0.133 0.000 0.690 329 A CB 1.619 20.591 19.000 -0.046 0.000 1.287 329 A HN 0.921 nan 8.150 nan 0.000 0.402 330 N N -0.720 117.768 118.700 -0.352 0.000 2.362 330 N HA 0.786 5.525 4.740 -0.001 0.000 0.299 330 N C -1.435 173.577 175.510 -0.830 0.000 1.170 330 N CA -0.551 52.096 53.050 -0.672 0.000 0.825 330 N CB 1.127 38.873 38.487 -1.236 0.000 1.299 330 N HN 0.311 nan 8.380 nan 0.000 0.502 331 F N -0.290 119.513 119.950 -0.246 0.000 2.460 331 F HA 0.391 4.918 4.527 -0.000 0.000 0.341 331 F C -0.035 175.628 175.800 -0.228 0.000 1.130 331 F CA -0.741 57.150 58.000 -0.182 0.000 0.962 331 F CB 2.197 41.141 39.000 -0.094 0.000 1.171 331 F HN 0.335 nan 8.300 nan 0.000 0.436 332 T N 4.980 119.448 114.554 -0.144 0.000 2.771 332 T HA 0.433 4.783 4.350 -0.001 0.000 0.291 332 T C 0.055 174.589 174.700 -0.277 0.000 0.954 332 T CA -0.488 61.444 62.100 -0.281 0.000 1.045 332 T CB 0.429 69.020 68.868 -0.461 0.000 0.917 332 T HN 0.332 nan 8.240 nan 0.000 0.484 333 L N 5.648 126.738 121.223 -0.221 0.000 2.312 333 L HA 0.303 4.643 4.340 -0.001 0.000 0.287 333 L C 0.670 177.452 176.870 -0.147 0.000 1.091 333 L CA -0.708 54.054 54.840 -0.130 0.000 0.846 333 L CB -0.159 41.855 42.059 -0.074 0.000 1.219 333 L HN 0.539 nan 8.230 nan 0.000 0.439 334 H N 2.793 121.874 119.070 0.019 0.000 2.525 334 H HA 0.127 4.683 4.556 -0.001 0.000 0.339 334 H C 0.295 175.647 175.328 0.040 0.000 1.109 334 H CA -0.146 55.917 56.048 0.026 0.000 1.352 334 H CB 1.764 31.525 29.762 -0.001 0.000 1.461 334 H HN 0.596 nan 8.280 nan 0.000 0.533 335 Q N 1.136 121.045 119.800 0.182 0.000 2.432 335 Q HA -0.017 4.322 4.340 -0.001 0.000 0.205 335 Q C 1.093 177.147 176.000 0.091 0.000 0.945 335 Q CA 0.413 56.292 55.803 0.127 0.000 0.924 335 Q CB 0.426 29.244 28.738 0.133 0.000 1.016 335 Q HN 0.552 nan 8.270 nan 0.000 0.503 336 N N 0.460 119.212 118.700 0.087 0.000 2.214 336 N HA -0.020 4.720 4.740 -0.001 0.000 0.214 336 N C -1.005 174.520 175.510 0.024 0.000 1.132 336 N CA 0.019 53.092 53.050 0.039 0.000 0.856 336 N CB 0.702 39.195 38.487 0.009 0.000 1.020 336 N HN 0.009 nan 8.380 nan 0.000 0.509 337 D N 0.008 120.442 120.400 0.057 0.000 2.936 337 D HA 0.205 4.845 4.640 -0.001 0.000 0.238 337 D C -2.073 174.262 176.300 0.059 0.000 1.248 337 D CA -1.701 52.323 54.000 0.040 0.000 0.903 337 D CB 2.319 43.131 40.800 0.019 0.000 1.544 337 D HN -0.024 nan 8.370 nan 0.000 0.543 338 P HA 0.016 nan 4.420 nan 0.000 0.233 338 P C 0.306 177.622 177.300 0.027 0.000 1.167 338 P CA 0.163 63.280 63.100 0.030 0.000 0.770 338 P CB 0.603 32.313 31.700 0.017 0.000 0.837 339 V N 3.359 123.290 119.914 0.027 0.000 2.370 339 V HA 0.276 4.395 4.120 -0.001 0.000 0.283 339 V C -2.232 173.884 176.094 0.036 0.000 1.023 339 V CA -2.284 60.023 62.300 0.012 0.000 0.857 339 V CB 1.255 33.072 31.823 -0.009 0.000 0.985 339 V HN -0.043 nan 8.190 nan 0.000 0.443 340 P HA 0.093 nan 4.420 nan 0.000 0.268 340 P C -0.427 176.907 177.300 0.056 0.000 1.204 340 P CA 0.019 63.152 63.100 0.055 0.000 0.768 340 P CB 0.687 32.433 31.700 0.075 0.000 0.842 341 E N 4.496 124.716 120.200 0.034 0.000 2.146 341 E HA 0.273 4.623 4.350 -0.001 0.000 0.282 341 E C -2.222 174.271 176.600 -0.178 0.000 0.989 341 E CA -2.609 53.763 56.400 -0.047 0.000 0.799 341 E CB 0.856 30.607 29.700 0.085 0.000 1.088 341 E HN 0.299 nan 8.360 nan 0.000 0.397 342 P HA 0.137 nan 4.420 nan 0.000 0.281 342 P C -1.389 175.676 177.300 -0.391 0.000 1.249 342 P CA -0.405 62.360 63.100 -0.558 0.000 0.810 342 P CB 1.130 32.482 31.700 -0.580 0.000 1.008 343 Q N 1.265 120.849 119.800 -0.361 0.000 2.305 343 Q HA 0.524 4.863 4.340 -0.001 0.000 0.271 343 Q C -1.240 174.615 176.000 -0.241 0.000 1.046 343 Q CA -0.879 54.812 55.803 -0.185 0.000 0.798 343 Q CB 1.859 30.466 28.738 -0.217 0.000 1.286 343 Q HN 0.367 nan 8.270 nan 0.000 0.435 344 V N 0.848 120.691 119.914 -0.117 0.000 2.769 344 V HA 0.658 4.778 4.120 -0.001 0.000 0.312 344 V C -1.363 174.499 176.094 -0.387 0.000 1.058 344 V CA -0.632 61.592 62.300 -0.128 0.000 0.952 344 V CB 1.279 33.107 31.823 0.009 0.000 1.019 344 V HN 0.751 nan 8.190 nan 0.000 0.445 345 Y N 2.096 122.419 120.300 0.038 0.000 2.328 345 Y HA 0.643 5.192 4.550 -0.001 0.000 0.333 345 Y C -0.417 175.531 175.900 0.079 0.000 0.958 345 Y CA -0.708 57.494 58.100 0.170 0.000 1.167 345 Y CB 1.653 40.230 38.460 0.194 0.000 1.151 345 Y HN 0.596 nan 8.280 nan 0.000 0.470 346 F N 2.165 122.298 119.950 0.306 0.000 2.438 346 F HA 0.222 4.749 4.527 -0.001 0.000 0.360 346 F C 0.569 176.470 175.800 0.169 0.000 1.118 346 F CA -0.433 57.678 58.000 0.184 0.000 1.164 346 F CB 0.679 39.708 39.000 0.049 0.000 1.131 346 F HN 0.357 nan 8.300 nan 0.000 0.527 347 T N 1.449 116.129 114.554 0.209 0.000 2.863 347 T HA 0.099 4.449 4.350 -0.001 0.000 0.299 347 T C 1.253 175.915 174.700 -0.063 0.000 0.973 347 T CA -0.348 61.720 62.100 -0.054 0.000 0.994 347 T CB 0.349 69.159 68.868 -0.097 0.000 0.961 347 T HN 0.737 nan 8.240 nan 0.000 0.552 348 T N 0.334 114.861 114.554 -0.046 0.000 3.065 348 T HA 0.156 4.506 4.350 -0.001 0.000 0.252 348 T C 0.618 175.295 174.700 -0.039 0.000 1.099 348 T CA -0.513 61.564 62.100 -0.040 0.000 1.063 348 T CB -0.409 68.457 68.868 -0.002 0.000 0.948 348 T HN 0.423 nan 8.240 nan 0.000 0.506 349 F N 3.114 122.957 119.950 -0.178 0.000 2.604 349 F HA 0.346 4.872 4.527 -0.001 0.000 0.393 349 F C 1.507 177.240 175.800 -0.113 0.000 1.043 349 F CA 1.123 59.050 58.000 -0.122 0.000 1.227 349 F CB -0.261 38.630 39.000 -0.181 0.000 1.016 349 F HN 0.420 nan 8.300 nan 0.000 0.556 350 G N 4.675 113.003 108.800 -0.787 0.000 2.232 350 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 350 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 350 G C 0.259 174.962 174.900 -0.329 0.000 0.996 350 G CA 0.048 44.808 45.100 -0.566 0.000 0.626 350 G HN 0.627 nan 8.290 nan 0.000 0.509 351 M N 0.991 120.432 119.600 -0.264 0.000 2.247 351 M HA 0.275 4.754 4.480 -0.001 0.000 0.326 351 M C 0.768 176.978 176.300 -0.151 0.000 1.134 351 M CA -0.564 54.620 55.300 -0.194 0.000 1.136 351 M CB 0.535 33.027 32.600 -0.180 0.000 1.454 351 M HN 0.217 nan 8.290 nan 0.000 0.467 352 N N 1.767 120.394 118.700 -0.122 0.000 2.411 352 N HA -0.097 4.642 4.740 -0.001 0.000 0.265 352 N C -0.211 175.253 175.510 -0.078 0.000 1.266 352 N CA 0.282 53.277 53.050 -0.091 0.000 0.889 352 N CB 0.635 39.078 38.487 -0.073 0.000 1.069 352 N HN 0.616 nan 8.380 nan 0.000 0.476 353 D N 3.683 124.060 120.400 -0.039 0.000 2.123 353 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 353 D C 1.802 178.139 176.300 0.062 0.000 0.976 353 D CA 1.077 55.122 54.000 0.075 0.000 0.831 353 D CB 0.258 41.103 40.800 0.076 0.000 0.974 353 D HN 0.597 nan 8.370 nan 0.000 0.469 354 M N 0.819 120.431 119.600 0.020 0.000 2.159 354 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 354 M C 2.339 178.619 176.300 -0.034 0.000 1.063 354 M CA 0.602 55.911 55.300 0.014 0.000 1.110 354 M CB -1.243 31.363 32.600 0.012 0.000 1.374 354 M HN -0.077 nan 8.290 nan 0.000 0.411 355 A N -0.121 122.658 122.820 -0.068 0.000 1.877 355 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 355 A C 2.477 179.960 177.584 -0.168 0.000 1.186 355 A CA 1.890 53.862 52.037 -0.108 0.000 0.620 355 A CB -0.987 17.946 19.000 -0.111 0.000 0.822 355 A HN 0.293 nan 8.150 nan 0.000 0.443 356 V N -0.256 119.525 119.914 -0.221 0.000 2.358 356 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 356 V C 3.024 178.890 176.094 -0.381 0.000 1.047 356 V CA 1.862 63.936 62.300 -0.376 0.000 1.035 356 V CB -1.133 30.355 31.823 -0.558 0.000 0.658 356 V HN 0.616 nan 8.190 nan 0.000 0.452 357 A N 0.033 122.734 122.820 -0.198 0.000 1.969 357 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 357 A C 2.013 179.562 177.584 -0.059 0.000 1.169 357 A CA 2.033 54.104 52.037 0.057 0.000 0.635 357 A CB -0.599 18.593 19.000 0.319 0.000 0.810 357 A HN 0.617 nan 8.150 nan 0.000 0.445 358 D N -0.114 120.233 120.400 -0.090 0.000 2.097 358 D HA -0.033 4.606 4.640 -0.001 0.000 0.197 358 D C 2.052 178.239 176.300 -0.189 0.000 0.984 358 D CA 1.704 55.639 54.000 -0.109 0.000 0.826 358 D CB -0.234 40.513 40.800 -0.088 0.000 0.973 358 D HN 0.307 nan 8.370 nan 0.000 0.460 359 A N 0.237 122.914 122.820 -0.237 0.000 1.883 359 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 359 A C 2.469 179.823 177.584 -0.382 0.000 1.186 359 A CA 1.413 53.279 52.037 -0.286 0.000 0.624 359 A CB -1.029 17.778 19.000 -0.322 0.000 0.822 359 A HN 0.388 nan 8.150 nan 0.000 0.444 360 L N -0.188 120.723 121.223 -0.519 0.000 1.989 360 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 360 L C 3.085 179.251 176.870 -1.173 0.000 1.071 360 L CA 2.101 56.395 54.840 -0.910 0.000 0.749 360 L CB -0.943 40.500 42.059 -1.025 0.000 0.890 360 L HN 0.681 nan 8.230 nan 0.000 0.431 361 T N -5.068 109.080 114.554 -0.676 0.000 2.867 361 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 361 T C 1.772 176.364 174.700 -0.180 0.000 1.057 361 T CA 1.593 63.494 62.100 -0.332 0.000 1.136 361 T CB -0.612 68.244 68.868 -0.021 0.000 0.874 361 T HN 0.210 nan 8.240 nan 0.000 0.466 362 T N 1.299 115.734 114.554 -0.198 0.000 2.737 362 T HA 0.053 4.402 4.350 -0.001 0.000 0.265 362 T C 1.306 175.931 174.700 -0.124 0.000 1.038 362 T CA 1.204 63.227 62.100 -0.129 0.000 1.144 362 T CB -0.615 68.179 68.868 -0.123 0.000 0.866 362 T HN 0.417 nan 8.240 nan 0.000 0.434 363 F N 1.369 121.113 119.950 -0.343 0.000 2.126 363 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 363 F C 1.704 177.377 175.800 -0.213 0.000 1.096 363 F CA 1.169 58.981 58.000 -0.314 0.000 1.255 363 F CB -0.392 38.387 39.000 -0.368 0.000 0.997 363 F HN 0.061 nan 8.300 nan 0.000 0.479 364 F N 1.076 120.981 119.950 -0.075 0.000 2.095 364 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 364 F C 2.472 178.118 175.800 -0.256 0.000 1.104 364 F CA 1.522 59.445 58.000 -0.129 0.000 1.232 364 F CB -1.576 37.514 39.000 0.151 0.000 0.987 364 F HN 0.089 nan 8.300 nan 0.000 0.475 365 E N -0.139 120.074 120.200 0.021 0.000 2.058 365 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 365 E C 2.339 178.838 176.600 -0.169 0.000 0.997 365 E CA 1.249 57.624 56.400 -0.041 0.000 0.801 365 E CB -0.181 29.500 29.700 -0.032 0.000 0.746 365 E HN 0.310 nan 8.360 nan 0.000 0.450 366 R N 0.153 120.492 120.500 -0.268 0.000 2.152 366 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 366 R C 1.953 177.973 176.300 -0.466 0.000 1.117 366 R CA 0.718 56.615 56.100 -0.337 0.000 0.981 366 R CB 0.077 30.149 30.300 -0.379 0.000 0.870 366 R HN -0.003 nan 8.270 nan 0.000 0.451 367 R N -0.526 119.545 120.500 -0.714 0.000 2.299 367 R HA 0.072 4.412 4.340 -0.001 0.000 0.197 367 R C 1.075 177.043 176.300 -0.552 0.000 0.971 367 R CA 0.814 56.382 56.100 -0.888 0.000 1.030 367 R CB 0.182 29.376 30.300 -1.844 0.000 0.932 367 R HN 0.436 nan 8.270 nan 0.000 0.477 368 G N 0.624 109.241 108.800 -0.305 0.000 2.143 368 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.248 368 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.248 368 G C -0.437 174.550 174.900 0.145 0.000 0.991 368 G CA -0.028 45.036 45.100 -0.060 0.000 0.689 368 G HN 0.253 nan 8.290 nan 0.000 0.522 369 W N 1.669 122.963 121.300 -0.010 0.000 1.606 369 W HA 0.613 5.273 4.660 -0.001 0.000 0.455 369 W C 1.203 177.721 176.519 -0.002 0.000 0.711 369 W CA -0.725 56.601 57.345 -0.032 0.000 1.876 369 W CB -1.000 28.398 29.460 -0.104 0.000 1.776 369 W HN 0.165 nan 8.180 nan 0.000 0.229 370 S N 1.315 117.134 115.700 0.198 0.000 2.365 370 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 370 S C 2.009 176.683 174.600 0.123 0.000 1.039 370 S CA 2.165 60.442 58.200 0.129 0.000 1.033 370 S CB 0.114 63.367 63.200 0.088 0.000 0.887 370 S HN 0.529 nan 8.310 nan 0.000 0.447 371 E N 1.421 121.683 120.200 0.103 0.000 2.046 371 E HA -0.105 4.245 4.350 -0.001 0.000 0.190 371 E C 1.939 178.597 176.600 0.098 0.000 0.982 371 E CA 0.852 57.300 56.400 0.079 0.000 0.800 371 E CB -0.720 29.006 29.700 0.044 0.000 0.756 371 E HN 0.303 nan 8.360 nan 0.000 0.449 372 M N 1.551 121.194 119.600 0.071 0.000 2.110 372 M HA -0.142 4.338 4.480 -0.001 0.000 0.257 372 M C 2.491 178.969 176.300 0.296 0.000 1.071 372 M CA 2.101 57.425 55.300 0.041 0.000 1.096 372 M CB -1.473 30.928 32.600 -0.332 0.000 1.300 372 M HN 0.316 nan 8.290 nan 0.000 0.411 373 A N -0.518 122.513 122.820 0.352 0.000 1.940 373 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 373 A C 2.318 180.053 177.584 0.251 0.000 1.176 373 A CA 1.800 54.067 52.037 0.384 0.000 0.631 373 A CB -0.602 18.557 19.000 0.264 0.000 0.814 373 A HN 0.517 nan 8.150 nan 0.000 0.446 374 R N -1.142 119.465 120.500 0.179 0.000 2.093 374 R HA -0.061 4.279 4.340 -0.001 0.000 0.224 374 R C 2.216 178.585 176.300 0.115 0.000 1.101 374 R CA 1.744 57.916 56.100 0.119 0.000 0.979 374 R CB -0.272 30.079 30.300 0.085 0.000 0.877 374 R HN 0.737 nan 8.270 nan 0.000 0.441 375 T N -3.204 111.432 114.554 0.137 0.000 3.022 375 T HA -0.011 4.339 4.350 -0.001 0.000 0.250 375 T C 1.565 176.322 174.700 0.095 0.000 1.060 375 T CA -0.154 61.998 62.100 0.087 0.000 1.013 375 T CB -0.199 68.706 68.868 0.061 0.000 0.982 375 T HN 0.162 nan 8.240 nan 0.000 0.508 376 Y N 2.638 123.002 120.300 0.107 0.000 2.070 376 Y HA -0.120 4.430 4.550 -0.001 0.000 0.280 376 Y C 2.288 178.216 175.900 0.048 0.000 1.148 376 Y CA 2.044 60.231 58.100 0.144 0.000 1.125 376 Y CB -0.279 38.407 38.460 0.377 0.000 0.975 376 Y HN 0.270 nan 8.280 nan 0.000 0.492 377 E N -1.029 119.227 120.200 0.092 0.000 2.051 377 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 377 E C 2.096 178.580 176.600 -0.194 0.000 0.991 377 E CA 1.924 58.294 56.400 -0.050 0.000 0.799 377 E CB -0.294 29.433 29.700 0.044 0.000 0.748 377 E HN 0.438 nan 8.360 nan 0.000 0.449 378 T N 0.394 114.861 114.554 -0.145 0.000 2.720 378 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 378 T C 2.016 176.547 174.700 -0.281 0.000 1.037 378 T CA 1.727 63.719 62.100 -0.180 0.000 1.144 378 T CB -0.422 68.384 68.868 -0.104 0.000 0.864 378 T HN 0.180 nan 8.240 nan 0.000 0.444 379 T N 2.109 116.466 114.554 -0.328 0.000 2.777 379 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 379 T C 1.909 176.049 174.700 -0.933 0.000 1.040 379 T CA 0.709 62.507 62.100 -0.503 0.000 1.141 379 T CB -0.437 68.197 68.868 -0.390 0.000 0.868 379 T HN 0.122 nan 8.240 nan 0.000 0.444 380 L N 1.349 122.084 121.223 -0.812 0.000 1.989 380 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 380 L C 2.253 178.855 176.870 -0.447 0.000 1.071 380 L CA 1.877 56.280 54.840 -0.729 0.000 0.749 380 L CB -0.446 41.292 42.059 -0.535 0.000 0.890 380 L HN 0.080 nan 8.230 nan 0.000 0.431 381 K N -0.546 119.603 120.400 -0.418 0.000 2.063 381 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 381 K C 2.189 178.642 176.600 -0.246 0.000 1.048 381 K CA 1.698 57.700 56.287 -0.475 0.000 0.928 381 K CB -0.412 31.624 32.500 -0.774 0.000 0.713 381 K HN 0.624 nan 8.250 nan 0.000 0.442 382 S N 0.264 115.782 115.700 -0.303 0.000 2.442 382 S HA -0.166 4.304 4.470 -0.001 0.000 0.236 382 S C 1.792 176.329 174.600 -0.106 0.000 1.007 382 S CA 0.821 58.904 58.200 -0.195 0.000 0.965 382 S CB -0.439 62.637 63.200 -0.206 0.000 0.773 382 S HN 0.218 nan 8.310 nan 0.000 0.504 383 Y N 0.466 120.671 120.300 -0.158 0.000 2.293 383 Y HA 0.151 4.701 4.550 -0.001 0.000 0.291 383 Y C 0.544 176.080 175.900 -0.607 0.000 1.137 383 Y CA -0.250 57.640 58.100 -0.349 0.000 1.202 383 Y CB -0.709 37.569 38.460 -0.303 0.000 0.990 383 Y HN 0.400 nan 8.280 nan 0.000 0.537 384 Y N 0.150 120.547 120.300 0.161 0.000 2.511 384 Y HA 0.313 4.862 4.550 -0.001 0.000 0.356 384 Y C -1.832 174.164 175.900 0.160 0.000 1.002 384 Y CA -2.410 55.780 58.100 0.151 0.000 1.127 384 Y CB 0.738 39.294 38.460 0.159 0.000 1.137 384 Y HN -0.080 nan 8.280 nan 0.000 0.652 385 P HA -0.127 nan 4.420 nan 0.000 0.229 385 P C 0.639 177.833 177.300 -0.177 0.000 1.160 385 P CA 1.551 64.620 63.100 -0.051 0.000 0.777 385 P CB 0.421 31.941 31.700 -0.299 0.000 0.814 386 H N -0.805 118.333 119.070 0.113 0.000 2.551 386 H HA 0.408 4.964 4.556 -0.001 0.000 0.271 386 H C 1.015 176.314 175.328 -0.048 0.000 0.984 386 H CA -0.251 55.820 56.048 0.038 0.000 1.164 386 H CB 0.091 29.890 29.762 0.062 0.000 1.437 386 H HN 0.107 nan 8.280 nan 0.000 0.550 387 A N 1.059 123.827 122.820 -0.087 0.000 2.304 387 A HA 0.121 4.440 4.320 -0.001 0.000 0.271 387 A C 0.028 177.353 177.584 -0.432 0.000 1.091 387 A CA -0.498 51.432 52.037 -0.178 0.000 0.812 387 A CB 0.489 19.442 19.000 -0.079 0.000 1.056 387 A HN 0.097 nan 8.150 nan 0.000 0.489 388 D N 0.118 120.391 120.400 -0.211 0.000 2.435 388 D HA 0.092 4.732 4.640 -0.001 0.000 0.230 388 D C 1.005 177.216 176.300 -0.148 0.000 1.215 388 D CA 0.033 53.934 54.000 -0.165 0.000 0.947 388 D CB -0.225 40.543 40.800 -0.053 0.000 1.048 388 D HN 0.505 nan 8.370 nan 0.000 0.512 389 H N 2.087 121.158 119.070 0.003 0.000 2.387 389 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 389 H C 0.749 176.058 175.328 -0.031 0.000 1.099 389 H CA 1.055 57.090 56.048 -0.021 0.000 1.315 389 H CB 0.265 30.018 29.762 -0.015 0.000 1.380 389 H HN 0.475 nan 8.280 nan 0.000 0.513 390 D N 0.530 120.980 120.400 0.084 0.000 2.310 390 D HA -0.051 4.588 4.640 -0.001 0.000 0.212 390 D C 1.569 177.874 176.300 0.007 0.000 0.965 390 D CA 0.795 54.818 54.000 0.038 0.000 0.879 390 D CB 0.046 40.864 40.800 0.030 0.000 0.921 390 D HN 0.401 nan 8.370 nan 0.000 0.510 391 K N -0.349 120.050 120.400 -0.002 0.000 2.353 391 K HA 0.189 4.508 4.320 -0.001 0.000 0.195 391 K C 0.481 177.065 176.600 -0.026 0.000 1.031 391 K CA -0.201 56.081 56.287 -0.008 0.000 1.079 391 K CB 0.821 33.324 32.500 0.006 0.000 0.857 391 K HN 0.054 nan 8.250 nan 0.000 0.535 392 L N 3.421 124.601 121.223 -0.072 0.000 2.540 392 L HA -0.046 4.293 4.340 -0.001 0.000 0.276 392 L C 0.479 177.229 176.870 -0.200 0.000 1.212 392 L CA 0.190 54.900 54.840 -0.217 0.000 0.893 392 L CB 0.062 41.918 42.059 -0.338 0.000 1.138 392 L HN 0.327 nan 8.230 nan 0.000 0.491 393 N N 2.810 121.378 118.700 -0.219 0.000 2.598 393 N HA 0.026 4.765 4.740 -0.001 0.000 0.295 393 N C -0.446 174.936 175.510 -0.214 0.000 1.729 393 N CA -0.461 52.487 53.050 -0.171 0.000 0.877 393 N CB 0.122 38.545 38.487 -0.107 0.000 1.405 393 N HN 0.673 nan 8.380 nan 0.000 0.491 394 Y N -2.854 117.329 120.300 -0.196 0.000 2.926 394 Y HA 0.467 5.017 4.550 -0.001 0.000 0.279 394 Y C 0.603 176.539 175.900 0.061 0.000 1.035 394 Y CA -0.712 57.251 58.100 -0.228 0.000 1.268 394 Y CB -0.115 38.325 38.460 -0.033 0.000 1.392 394 Y HN -0.071 nan 8.280 nan 0.000 0.585 395 L N 0.260 121.363 121.223 -0.201 0.000 2.102 395 L HA 0.082 4.422 4.340 -0.001 0.000 0.202 395 L C 0.117 177.016 176.870 0.049 0.000 1.076 395 L CA 0.898 55.670 54.840 -0.114 0.000 0.761 395 L CB -0.404 41.485 42.059 -0.282 0.000 0.921 395 L HN 0.261 nan 8.230 nan 0.000 0.444 396 H N -0.441 118.705 119.070 0.126 0.000 2.761 396 H HA 0.276 4.832 4.556 -0.001 0.000 0.284 396 H C 0.811 176.282 175.328 0.239 0.000 1.105 396 H CA 0.184 56.349 56.048 0.196 0.000 1.352 396 H CB 1.342 31.184 29.762 0.133 0.000 1.423 396 H HN 0.107 nan 8.280 nan 0.000 0.464 397 A N 3.659 126.723 122.820 0.406 0.000 1.874 397 A HA 0.050 4.370 4.320 -0.001 0.000 0.214 397 A C -0.331 177.230 177.584 -0.038 0.000 1.189 397 A CA 1.117 53.328 52.037 0.289 0.000 0.615 397 A CB 0.164 19.362 19.000 0.330 0.000 0.830 397 A HN 0.616 nan 8.150 nan 0.000 0.443 398 Y N -2.285 118.233 120.300 0.364 0.000 2.581 398 Y HA 0.600 5.149 4.550 -0.001 0.000 0.337 398 Y C -0.775 175.428 175.900 0.504 0.000 1.108 398 Y CA -0.838 57.473 58.100 0.352 0.000 1.033 398 Y CB 1.586 40.150 38.460 0.173 0.000 1.318 398 Y HN 0.031 nan 8.280 nan 0.000 0.459 399 I N 2.267 123.217 120.570 0.633 0.000 2.436 399 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 399 I C -0.472 176.003 176.117 0.597 0.000 1.010 399 I CA -0.661 60.968 61.300 0.549 0.000 1.098 399 I CB 1.890 40.054 38.000 0.274 0.000 1.266 399 I HN 0.622 nan 8.210 nan 0.000 0.434 400 S N 5.555 121.585 115.700 0.549 0.000 2.617 400 S HA 0.732 5.202 4.470 -0.001 0.000 0.283 400 S C -0.868 173.963 174.600 0.384 0.000 1.189 400 S CA -0.519 57.836 58.200 0.258 0.000 1.036 400 S CB 1.958 65.311 63.200 0.255 0.000 1.014 400 S HN 0.458 nan 8.310 nan 0.000 0.522 401 F N 1.398 121.423 119.950 0.127 0.000 2.588 401 F HA 0.642 5.169 4.527 -0.001 0.000 0.314 401 F C -0.497 175.493 175.800 0.317 0.000 1.134 401 F CA 0.020 58.180 58.000 0.267 0.000 0.961 401 F CB 1.847 40.997 39.000 0.251 0.000 1.239 401 F HN 1.052 nan 8.300 nan 0.000 0.448 402 S N 3.749 119.169 115.700 -0.466 0.000 2.705 402 S HA 0.654 5.123 4.470 -0.001 0.000 0.280 402 S C -2.036 172.369 174.600 -0.325 0.000 1.174 402 S CA -0.739 57.368 58.200 -0.154 0.000 0.823 402 S CB 2.179 65.308 63.200 -0.119 0.000 1.162 402 S HN 0.725 nan 8.310 nan 0.000 0.487 403 Y N 0.804 121.087 120.300 -0.028 0.000 2.400 403 Y HA 0.524 5.073 4.550 -0.001 0.000 0.335 403 Y C -0.967 174.972 175.900 0.065 0.000 1.066 403 Y CA -0.537 57.617 58.100 0.089 0.000 1.285 403 Y CB 0.977 39.684 38.460 0.412 0.000 1.103 403 Y HN 0.764 nan 8.280 nan 0.000 0.490 404 R N 3.858 124.259 120.500 -0.166 0.000 2.480 404 R HA 0.348 4.688 4.340 -0.001 0.000 0.306 404 R C -0.996 175.179 176.300 -0.208 0.000 0.958 404 R CA -0.929 55.076 56.100 -0.159 0.000 0.861 404 R CB 1.266 31.475 30.300 -0.151 0.000 1.171 404 R HN 0.575 nan 8.270 nan 0.000 0.445 405 D N 2.877 123.167 120.400 -0.183 0.000 2.689 405 D HA -0.196 4.444 4.640 -0.001 0.000 0.237 405 D C -0.209 175.957 176.300 -0.222 0.000 1.148 405 D CA 0.776 54.683 54.000 -0.154 0.000 0.656 405 D CB -0.410 40.329 40.800 -0.102 0.000 1.050 405 D HN 0.694 nan 8.370 nan 0.000 0.426 406 R N -2.772 117.485 120.500 -0.405 0.000 3.758 406 R HA -0.189 4.151 4.340 -0.001 0.000 0.299 406 R C -0.365 175.532 176.300 -0.672 0.000 1.182 406 R CA 1.366 57.110 56.100 -0.593 0.000 0.809 406 R CB -2.838 27.390 30.300 -0.120 0.000 1.249 406 R HN 0.327 nan 8.270 nan 0.000 0.497 407 T N 1.456 115.605 114.554 -0.675 0.000 2.840 407 T HA 0.399 4.749 4.350 -0.001 0.000 0.287 407 T C -2.568 172.144 174.700 0.021 0.000 0.991 407 T CA -1.437 60.560 62.100 -0.172 0.000 0.964 407 T CB 2.680 71.535 68.868 -0.021 0.000 0.954 407 T HN -0.160 nan 8.240 nan 0.000 0.438 408 P HA 0.153 nan 4.420 nan 0.000 0.267 408 P C -1.364 176.296 177.300 0.600 0.000 1.205 408 P CA -0.171 63.371 63.100 0.737 0.000 0.765 408 P CB 0.130 32.352 31.700 0.870 0.000 0.828 409 Y N 4.661 125.068 120.300 0.179 0.000 2.338 409 Y HA 0.641 5.191 4.550 -0.001 0.000 0.333 409 Y C -1.564 174.457 175.900 0.200 0.000 0.968 409 Y CA -1.089 57.090 58.100 0.132 0.000 1.123 409 Y CB 1.188 39.642 38.460 -0.008 0.000 1.165 409 Y HN 0.256 nan 8.280 nan 0.000 0.452 410 L N 5.645 126.917 121.223 0.081 0.000 2.438 410 L HA 0.715 5.054 4.340 -0.001 0.000 0.270 410 L C -1.466 175.415 176.870 0.019 0.000 0.972 410 L CA -0.147 54.860 54.840 0.277 0.000 0.831 410 L CB 1.924 44.352 42.059 0.615 0.000 1.273 410 L HN 0.677 nan 8.230 nan 0.000 0.405 411 S N 3.050 118.825 115.700 0.125 0.000 2.566 411 S HA 0.749 5.219 4.470 -0.001 0.000 0.298 411 S C -0.843 173.878 174.600 0.201 0.000 1.083 411 S CA -0.645 57.584 58.200 0.048 0.000 0.978 411 S CB 2.114 65.271 63.200 -0.072 0.000 1.073 411 S HN 0.581 nan 8.310 nan 0.000 0.491 412 V N 0.286 120.273 119.914 0.121 0.000 2.513 412 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 412 V C -1.789 174.350 176.094 0.076 0.000 1.035 412 V CA -0.730 61.745 62.300 0.292 0.000 0.889 412 V CB 0.676 32.757 31.823 0.430 0.000 0.988 412 V HN 0.841 nan 8.190 nan 0.000 0.440 413 Y N 4.664 125.144 120.300 0.300 0.000 2.334 413 Y HA 0.738 5.288 4.550 -0.001 0.000 0.336 413 Y C -0.012 176.013 175.900 0.209 0.000 0.960 413 Y CA -0.599 57.638 58.100 0.227 0.000 1.164 413 Y CB 1.798 40.431 38.460 0.288 0.000 1.155 413 Y HN 0.564 nan 8.280 nan 0.000 0.478 414 L N 3.108 124.450 121.223 0.198 0.000 2.365 414 L HA 0.396 4.736 4.340 -0.001 0.000 0.273 414 L C -0.318 176.647 176.870 0.158 0.000 1.000 414 L CA -1.351 53.578 54.840 0.148 0.000 0.819 414 L CB 1.956 44.063 42.059 0.081 0.000 1.284 414 L HN 0.537 nan 8.230 nan 0.000 0.418 415 Q N 1.608 121.541 119.800 0.222 0.000 2.304 415 Q HA -0.001 4.338 4.340 -0.001 0.000 0.315 415 Q C -0.743 175.447 176.000 0.317 0.000 1.075 415 Q CA 0.745 56.720 55.803 0.286 0.000 0.988 415 Q CB 0.574 29.508 28.738 0.327 0.000 1.146 415 Q HN 0.557 nan 8.270 nan 0.000 0.383 416 S N 5.215 121.107 115.700 0.320 0.000 2.204 416 S HA 0.506 4.975 4.470 -0.001 0.000 0.147 416 S C -1.595 173.310 174.600 0.508 0.000 1.711 416 S CA -0.490 57.891 58.200 0.302 0.000 1.274 416 S CB -0.088 63.182 63.200 0.116 0.000 1.257 416 S HN 0.536 nan 8.310 nan 0.000 0.404 417 F N 1.658 121.757 119.950 0.249 0.000 2.639 417 F HA 0.327 4.853 4.527 -0.001 0.000 0.320 417 F C -0.656 175.150 175.800 0.010 0.000 1.128 417 F CA -0.743 57.315 58.000 0.096 0.000 1.037 417 F CB 0.952 39.982 39.000 0.051 0.000 1.288 417 F HN 0.429 nan 8.300 nan 0.000 0.463 418 E N 2.295 121.984 120.200 -0.852 0.000 2.246 418 E HA -0.163 4.187 4.350 -0.001 0.000 0.211 418 E C -0.391 176.097 176.600 -0.188 0.000 1.278 418 E CA 0.856 56.702 56.400 -0.923 0.000 0.694 418 E CB -1.147 27.849 29.700 -1.173 0.000 1.166 418 E HN 0.695 nan 8.360 nan 0.000 0.370 419 T N -2.931 111.475 114.554 -0.245 0.000 2.897 419 T HA 0.689 5.038 4.350 -0.001 0.000 0.278 419 T C 1.165 175.769 174.700 -0.161 0.000 0.981 419 T CA -0.029 61.833 62.100 -0.397 0.000 0.973 419 T CB 2.070 70.620 68.868 -0.529 0.000 1.092 419 T HN 0.741 nan 8.240 nan 0.000 0.543 420 G N 1.189 109.879 108.800 -0.183 0.000 2.596 420 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.295 420 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.295 420 G C 0.263 175.241 174.900 0.130 0.000 1.240 420 G CA 0.449 45.515 45.100 -0.057 0.000 0.985 420 G HN 0.814 nan 8.290 nan 0.000 0.555 421 D N 0.400 120.908 120.400 0.180 0.000 2.324 421 D HA 0.030 4.669 4.640 -0.001 0.000 0.235 421 D C 1.566 177.968 176.300 0.170 0.000 1.095 421 D CA 0.312 54.472 54.000 0.267 0.000 0.871 421 D CB -0.199 40.710 40.800 0.182 0.000 0.906 421 D HN 0.457 nan 8.370 nan 0.000 0.522 422 W N 2.024 123.332 121.300 0.014 0.000 2.317 422 W HA -0.300 4.359 4.660 -0.001 0.000 0.318 422 W C 1.906 178.403 176.519 -0.037 0.000 1.227 422 W CA 2.045 59.362 57.345 -0.047 0.000 1.269 422 W CB -0.296 29.110 29.460 -0.089 0.000 1.155 422 W HN 0.051 nan 8.180 nan 0.000 0.484 423 A N 0.170 123.180 122.820 0.317 0.000 2.024 423 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 423 A C 1.854 179.408 177.584 -0.051 0.000 1.164 423 A CA 2.674 54.832 52.037 0.202 0.000 0.643 423 A CB -1.050 18.105 19.000 0.259 0.000 0.806 423 A HN 0.428 nan 8.150 nan 0.000 0.451 424 V N -5.144 114.649 119.914 -0.202 0.000 3.578 424 V HA 0.682 4.802 4.120 -0.001 0.000 0.290 424 V C 0.794 176.744 176.094 -0.240 0.000 1.376 424 V CA 0.220 62.355 62.300 -0.275 0.000 1.083 424 V CB -0.834 30.712 31.823 -0.462 0.000 0.911 424 V HN 0.580 nan 8.190 nan 0.000 0.433 453 V N -1.299 118.590 119.914 -0.041 0.000 3.646 453 V HA 0.590 4.709 4.120 -0.001 0.000 0.277 453 V C 0.444 176.345 176.094 -0.322 0.000 1.274 453 V CA 0.033 62.234 62.300 -0.165 0.000 1.164 453 V CB -1.200 30.506 31.823 -0.194 0.000 0.926 453 V HN 0.283 nan 8.190 nan 0.000 0.442 454 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 454 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 454 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 454 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 454 Y HN 0.000 nan 8.280 nan 0.000 0.758