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 2wgs_1_G DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.551 176.600 -0.082 0.000 0.988 4 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 4 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 5 T N -1.313 113.171 114.554 -0.117 0.000 2.950 5 T HA 0.429 4.774 4.350 -0.009 0.000 0.288 5 T C -2.154 172.350 174.700 -0.327 0.000 1.035 5 T CA -2.101 59.895 62.100 -0.174 0.000 1.028 5 T CB 1.742 70.526 68.868 -0.140 0.000 1.109 5 T HN 0.082 nan 8.240 nan 0.000 0.514 6 P HA -0.125 nan 4.420 nan 0.000 0.216 6 P C 1.118 177.969 177.300 -0.747 0.000 1.154 6 P CA 1.161 63.593 63.100 -1.113 0.000 0.865 6 P CB 0.011 30.975 31.700 -1.226 0.000 0.789 7 D N -0.878 119.352 120.400 -0.284 0.000 2.144 7 D HA -0.144 4.491 4.640 -0.009 0.000 0.199 7 D C 1.473 177.743 176.300 -0.049 0.000 0.984 7 D CA 1.017 55.004 54.000 -0.023 0.000 0.834 7 D CB -0.532 40.276 40.800 0.014 0.000 0.955 7 D HN 0.205 nan 8.370 nan 0.000 0.465 8 D N 0.566 120.899 120.400 -0.112 0.000 2.116 8 D HA -0.124 4.511 4.640 -0.009 0.000 0.193 8 D C 2.327 178.580 176.300 -0.079 0.000 0.998 8 D CA 0.617 54.568 54.000 -0.081 0.000 0.836 8 D CB -0.208 40.537 40.800 -0.091 0.000 0.951 8 D HN 0.114 nan 8.370 nan 0.000 0.449 9 V N 0.895 120.707 119.914 -0.171 0.000 2.358 9 V HA -0.223 3.892 4.120 -0.009 0.000 0.246 9 V C 2.252 178.346 176.094 -0.000 0.000 1.047 9 V CA 1.259 63.490 62.300 -0.114 0.000 1.035 9 V CB -0.650 31.113 31.823 -0.100 0.000 0.658 9 V HN 0.022 nan 8.190 nan 0.000 0.452 10 F N 0.752 120.776 119.950 0.123 0.000 2.171 10 F HA -0.119 4.403 4.527 -0.009 0.000 0.300 10 F C 2.375 178.217 175.800 0.071 0.000 1.090 10 F CA 1.648 59.720 58.000 0.120 0.000 1.293 10 F CB -0.750 38.267 39.000 0.029 0.000 1.013 10 F HN 0.087 nan 8.300 nan 0.000 0.486 11 K N 0.416 120.932 120.400 0.192 0.000 2.057 11 K HA -0.184 4.131 4.320 -0.009 0.000 0.206 11 K C 2.158 178.805 176.600 0.077 0.000 1.050 11 K CA 1.097 57.448 56.287 0.107 0.000 0.935 11 K CB -0.424 32.111 32.500 0.058 0.000 0.715 11 K HN 0.222 nan 8.250 nan 0.000 0.439 12 L N 1.117 122.376 121.223 0.060 0.000 2.017 12 L HA -0.094 4.241 4.340 -0.009 0.000 0.208 12 L C 2.240 179.142 176.870 0.053 0.000 1.073 12 L CA 2.086 56.947 54.840 0.034 0.000 0.745 12 L CB -0.738 41.324 42.059 0.005 0.000 0.894 12 L HN 0.224 nan 8.230 nan 0.000 0.432 13 A N -0.666 122.216 122.820 0.103 0.000 1.883 13 A HA -0.291 4.023 4.320 -0.009 0.000 0.217 13 A C 2.482 180.123 177.584 0.095 0.000 1.186 13 A CA 2.220 54.328 52.037 0.118 0.000 0.624 13 A CB -0.641 18.506 19.000 0.244 0.000 0.822 13 A HN 0.498 nan 8.150 nan 0.000 0.444 14 K N -0.850 119.616 120.400 0.110 0.000 2.025 14 K HA -0.153 4.161 4.320 -0.009 0.000 0.207 14 K C 1.493 178.117 176.600 0.041 0.000 1.049 14 K CA 1.456 57.786 56.287 0.072 0.000 0.933 14 K CB -0.171 32.373 32.500 0.074 0.000 0.714 14 K HN 0.372 nan 8.250 nan 0.000 0.438 15 D N 0.853 121.276 120.400 0.038 0.000 2.123 15 D HA -0.144 4.491 4.640 -0.009 0.000 0.196 15 D C 1.484 177.791 176.300 0.011 0.000 0.992 15 D CA 1.095 55.107 54.000 0.020 0.000 0.833 15 D CB 0.018 40.827 40.800 0.015 0.000 0.954 15 D HN 0.212 nan 8.370 nan 0.000 0.455 16 E N 0.232 120.439 120.200 0.012 0.000 2.489 16 E HA 0.014 4.359 4.350 -0.009 0.000 0.193 16 E C 0.084 176.682 176.600 -0.003 0.000 1.057 16 E CA -0.013 56.388 56.400 0.000 0.000 0.866 16 E CB 0.251 29.948 29.700 -0.005 0.000 0.916 16 E HN 0.263 nan 8.360 nan 0.000 0.500 17 K N 0.249 120.651 120.400 0.003 0.000 3.150 17 K HA -0.142 4.173 4.320 -0.009 0.000 0.267 17 K C -0.477 176.108 176.600 -0.024 0.000 1.028 17 K CA 0.028 56.311 56.287 -0.007 0.000 0.753 17 K CB -1.579 30.913 32.500 -0.012 0.000 1.288 17 K HN -0.064 nan 8.250 nan 0.000 0.473 18 V N 1.179 121.083 119.914 -0.015 0.000 2.655 18 V HA -0.074 4.041 4.120 -0.009 0.000 0.300 18 V C 1.747 177.789 176.094 -0.087 0.000 1.044 18 V CA 0.746 63.025 62.300 -0.035 0.000 1.095 18 V CB 1.441 33.257 31.823 -0.012 0.000 0.952 18 V HN 0.436 nan 8.190 nan 0.000 0.485 19 E N 2.880 122.975 120.200 -0.176 0.000 2.251 19 E HA 0.088 4.433 4.350 -0.009 0.000 0.194 19 E C -0.613 175.620 176.600 -0.611 0.000 0.964 19 E CA 0.322 56.467 56.400 -0.426 0.000 0.868 19 E CB 0.460 29.820 29.700 -0.567 0.000 0.828 19 E HN 0.704 nan 8.360 nan 0.000 0.481 20 Y N -0.999 119.306 120.300 0.008 0.000 2.553 20 Y HA 0.450 4.994 4.550 -0.009 0.000 0.347 20 Y C -0.628 175.238 175.900 -0.057 0.000 1.019 20 Y CA -1.160 56.937 58.100 -0.005 0.000 1.032 20 Y CB 1.893 40.356 38.460 0.004 0.000 1.284 20 Y HN -0.344 nan 8.280 nan 0.000 0.466 21 V N 1.745 121.717 119.914 0.097 0.000 2.448 21 V HA 0.293 4.407 4.120 -0.009 0.000 0.295 21 V C -1.073 174.960 176.094 -0.102 0.000 1.025 21 V CA -0.807 61.432 62.300 -0.101 0.000 0.859 21 V CB 1.743 33.381 31.823 -0.308 0.000 0.988 21 V HN 0.698 nan 8.190 nan 0.000 0.431 22 D N 3.328 123.655 120.400 -0.122 0.000 2.317 22 D HA 0.391 5.026 4.640 -0.009 0.000 0.234 22 D C -0.440 175.721 176.300 -0.231 0.000 1.112 22 D CA -0.068 53.846 54.000 -0.143 0.000 0.840 22 D CB 1.606 42.368 40.800 -0.063 0.000 1.078 22 D HN 0.280 nan 8.370 nan 0.000 0.486 23 V N 5.807 125.418 119.914 -0.506 0.000 2.372 23 V HA 0.314 4.429 4.120 -0.009 0.000 0.261 23 V C 0.592 176.383 176.094 -0.505 0.000 1.055 23 V CA -0.301 61.530 62.300 -0.782 0.000 0.930 23 V CB 0.286 31.077 31.823 -1.720 0.000 1.031 23 V HN 0.415 nan 8.190 nan 0.000 0.479 24 R N 5.172 125.586 120.500 -0.143 0.000 2.532 24 R HA 0.795 5.129 4.340 -0.009 0.000 0.295 24 R C -0.937 175.428 176.300 0.108 0.000 0.968 24 R CA -0.441 55.609 56.100 -0.084 0.000 0.916 24 R CB 2.061 32.280 30.300 -0.134 0.000 1.124 24 R HN 0.701 nan 8.270 nan 0.000 0.463 25 F N -1.647 118.237 119.950 -0.110 0.000 2.631 25 F HA 0.506 5.028 4.527 -0.008 0.000 0.308 25 F C -0.875 174.887 175.800 -0.064 0.000 1.097 25 F CA -1.388 56.560 58.000 -0.087 0.000 0.952 25 F CB 0.821 39.784 39.000 -0.062 0.000 1.307 25 F HN 0.399 nan 8.300 nan 0.000 0.450 26 C N 3.442 122.737 119.300 -0.008 0.000 2.369 26 C HA 0.532 4.987 4.460 -0.009 0.000 0.358 26 C C -0.115 174.896 174.990 0.035 0.000 1.274 26 C CA -0.315 58.676 59.018 -0.045 0.000 1.935 26 C CB -0.382 27.320 27.740 -0.062 0.000 2.431 26 C HN 0.953 nan 8.230 nan 0.000 0.545 27 D N 3.637 124.044 120.400 0.012 0.000 2.451 27 D HA 0.081 4.716 4.640 -0.009 0.000 0.259 27 D C 0.933 177.282 176.300 0.082 0.000 1.201 27 D CA -0.666 53.379 54.000 0.075 0.000 1.028 27 D CB 0.358 41.189 40.800 0.052 0.000 1.095 27 D HN 0.360 nan 8.370 nan 0.000 0.539 28 L N 0.405 121.674 121.223 0.077 0.000 1.970 28 L HA -0.034 4.301 4.340 -0.009 0.000 0.212 28 L C -0.861 176.115 176.870 0.177 0.000 1.071 28 L CA 1.864 56.771 54.840 0.111 0.000 0.751 28 L CB -1.558 40.519 42.059 0.030 0.000 0.889 28 L HN 0.474 nan 8.230 nan 0.000 0.432 29 P HA -0.017 nan 4.420 nan 0.000 0.220 29 P C 0.717 178.110 177.300 0.155 0.000 1.148 29 P CA 1.948 65.068 63.100 0.032 0.000 0.803 29 P CB 0.027 31.688 31.700 -0.065 0.000 0.782 30 G N -1.779 107.091 108.800 0.116 0.000 2.276 30 G HA2 -0.089 3.866 3.960 -0.009 0.000 0.177 30 G HA3 -0.089 3.866 3.960 -0.009 0.000 0.177 30 G C -0.171 174.760 174.900 0.051 0.000 1.017 30 G CA -0.538 44.628 45.100 0.110 0.000 0.750 30 G HN 0.124 nan 8.290 nan 0.000 0.506 31 I N 2.448 123.033 120.570 0.024 0.000 2.365 31 I HA 0.414 4.579 4.170 -0.009 0.000 0.291 31 I C 0.732 176.808 176.117 -0.068 0.000 1.004 31 I CA -0.617 60.672 61.300 -0.020 0.000 1.311 31 I CB 1.119 39.108 38.000 -0.017 0.000 1.401 31 I HN -0.019 nan 8.210 nan 0.000 0.491 32 M N 5.657 125.196 119.600 -0.102 0.000 2.219 32 M HA 0.166 4.640 4.480 -0.009 0.000 0.353 32 M C 0.199 176.330 176.300 -0.283 0.000 1.304 32 M CA 0.015 55.200 55.300 -0.191 0.000 1.115 32 M CB 0.275 32.761 32.600 -0.192 0.000 1.664 32 M HN 0.434 nan 8.290 nan 0.000 0.459 33 Q N 2.636 122.129 119.800 -0.511 0.000 2.248 33 Q HA 0.621 4.956 4.340 -0.009 0.000 0.263 33 Q C -0.579 175.101 176.000 -0.533 0.000 1.007 33 Q CA -0.462 54.973 55.803 -0.613 0.000 0.877 33 Q CB 2.109 30.162 28.738 -1.143 0.000 1.315 33 Q HN 0.896 nan 8.270 nan 0.000 0.454 34 H N -1.647 117.173 119.070 -0.417 0.000 3.042 34 H HA 0.724 5.275 4.556 -0.009 0.000 0.346 34 H C -1.324 173.950 175.328 -0.089 0.000 1.294 34 H CA -1.011 54.861 56.048 -0.294 0.000 1.141 34 H CB 1.177 30.774 29.762 -0.276 0.000 1.872 34 H HN 0.511 nan 8.280 nan 0.000 0.541 35 F N -0.805 118.924 119.950 -0.369 0.000 2.650 35 F HA 0.820 5.341 4.527 -0.009 0.000 0.320 35 F C -1.470 174.143 175.800 -0.312 0.000 1.091 35 F CA -1.016 56.705 58.000 -0.465 0.000 0.962 35 F CB 1.932 40.627 39.000 -0.508 0.000 1.363 35 F HN 0.633 nan 8.300 nan 0.000 0.482 36 T N 2.717 117.236 114.554 -0.059 0.000 2.863 36 T HA 0.707 5.052 4.350 -0.009 0.000 0.285 36 T C -0.542 174.175 174.700 0.028 0.000 1.009 36 T CA -0.548 61.495 62.100 -0.095 0.000 0.989 36 T CB 1.639 70.421 68.868 -0.143 0.000 1.004 36 T HN 0.800 nan 8.240 nan 0.000 0.455 37 I N 0.077 120.674 120.570 0.044 0.000 2.846 37 I HA 0.762 4.927 4.170 -0.009 0.000 0.307 37 I C -2.835 173.421 176.117 0.231 0.000 1.053 37 I CA -3.363 58.020 61.300 0.137 0.000 1.050 37 I CB 2.292 40.389 38.000 0.161 0.000 1.239 37 I HN 0.289 nan 8.210 nan 0.000 0.439 38 P HA 0.114 nan 4.420 nan 0.000 0.271 38 P C 0.413 177.845 177.300 0.220 0.000 1.218 38 P CA -0.140 63.161 63.100 0.336 0.000 0.780 38 P CB 1.348 33.194 31.700 0.244 0.000 0.901 39 A N 3.172 126.077 122.820 0.142 0.000 1.940 39 A HA -0.203 4.112 4.320 -0.009 0.000 0.219 39 A C 2.181 179.882 177.584 0.196 0.000 1.176 39 A CA 2.390 54.515 52.037 0.147 0.000 0.631 39 A CB -1.803 17.231 19.000 0.057 0.000 0.814 39 A HN 0.663 nan 8.150 nan 0.000 0.446 40 S N -0.489 115.286 115.700 0.126 0.000 2.493 40 S HA 0.146 4.611 4.470 -0.009 0.000 0.243 40 S C 1.417 176.091 174.600 0.123 0.000 0.991 40 S CA 1.104 59.366 58.200 0.104 0.000 0.957 40 S CB -0.383 62.856 63.200 0.065 0.000 0.756 40 S HN 1.025 nan 8.310 nan 0.000 0.521 41 A N -0.101 122.822 122.820 0.172 0.000 2.465 41 A HA 0.512 4.827 4.320 -0.009 0.000 0.255 41 A C 0.101 177.841 177.584 0.260 0.000 1.274 41 A CA -0.544 51.596 52.037 0.172 0.000 0.920 41 A CB -0.293 18.802 19.000 0.158 0.000 1.033 41 A HN 0.502 nan 8.150 nan 0.000 0.516 42 F N 2.567 122.601 119.950 0.140 0.000 2.303 42 F HA 0.489 5.011 4.527 -0.008 0.000 0.368 42 F C -0.378 175.580 175.800 0.264 0.000 1.105 42 F CA -1.550 56.581 58.000 0.219 0.000 1.153 42 F CB 0.260 39.402 39.000 0.237 0.000 1.362 42 F HN 0.376 nan 8.300 nan 0.000 0.511 43 D N 2.981 123.306 120.400 -0.125 0.000 2.837 43 D HA 0.281 4.916 4.640 -0.009 0.000 0.294 43 D C 0.606 176.865 176.300 -0.069 0.000 1.158 43 D CA -0.680 53.176 54.000 -0.239 0.000 1.073 43 D CB 0.685 41.389 40.800 -0.160 0.000 1.419 43 D HN 0.186 nan 8.370 nan 0.000 0.584 44 K N -0.315 120.016 120.400 -0.116 0.000 2.097 44 K HA -0.105 4.209 4.320 -0.009 0.000 0.206 44 K C 1.857 178.544 176.600 0.145 0.000 1.049 44 K CA 1.679 58.030 56.287 0.108 0.000 0.933 44 K CB -0.314 32.178 32.500 -0.013 0.000 0.717 44 K HN 0.509 nan 8.250 nan 0.000 0.442 45 S N 0.523 116.259 115.700 0.060 0.000 2.507 45 S HA -0.066 4.398 4.470 -0.009 0.000 0.235 45 S C 1.991 176.636 174.600 0.075 0.000 0.988 45 S CA 0.770 59.006 58.200 0.060 0.000 0.944 45 S CB -0.373 62.846 63.200 0.032 0.000 0.762 45 S HN -0.003 nan 8.310 nan 0.000 0.526 46 V N 0.521 120.481 119.914 0.076 0.000 2.323 46 V HA -0.029 4.086 4.120 -0.009 0.000 0.244 46 V C 2.127 178.202 176.094 -0.032 0.000 1.041 46 V CA 1.635 63.959 62.300 0.039 0.000 1.025 46 V CB -0.983 30.838 31.823 -0.004 0.000 0.656 46 V HN 0.472 nan 8.190 nan 0.000 0.451 47 F N 0.531 120.491 119.950 0.017 0.000 2.206 47 F HA -0.096 4.426 4.527 -0.009 0.000 0.298 47 F C 2.294 178.098 175.800 0.006 0.000 1.090 47 F CA 1.529 59.530 58.000 0.002 0.000 1.323 47 F CB -0.331 38.656 39.000 -0.023 0.000 1.028 47 F HN 0.207 nan 8.300 nan 0.000 0.492 48 D N -0.225 120.280 120.400 0.174 0.000 2.144 48 D HA -0.089 4.546 4.640 -0.009 0.000 0.207 48 D C 1.532 177.856 176.300 0.040 0.000 0.970 48 D CA 1.380 55.434 54.000 0.090 0.000 0.853 48 D CB -0.339 40.503 40.800 0.070 0.000 1.007 48 D HN 0.245 nan 8.370 nan 0.000 0.469 49 D N -0.337 120.087 120.400 0.040 0.000 2.338 49 D HA 0.246 4.881 4.640 -0.009 0.000 0.208 49 D C 1.400 177.710 176.300 0.016 0.000 0.997 49 D CA 0.851 54.862 54.000 0.018 0.000 0.880 49 D CB 0.745 41.558 40.800 0.021 0.000 0.980 49 D HN 0.256 nan 8.370 nan 0.000 0.509 50 G N 0.322 109.148 108.800 0.045 0.000 2.685 50 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.387 50 G HA3 -0.152 3.802 3.960 -0.009 0.000 0.387 50 G C -1.034 173.921 174.900 0.091 0.000 1.324 50 G CA -0.717 44.430 45.100 0.080 0.000 0.878 50 G HN 0.168 nan 8.290 nan 0.000 0.527 51 L N 0.431 121.721 121.223 0.111 0.000 2.322 51 L HA 0.716 5.051 4.340 -0.009 0.000 0.281 51 L C 0.920 177.827 176.870 0.062 0.000 1.014 51 L CA -0.591 54.306 54.840 0.095 0.000 0.815 51 L CB 1.840 43.964 42.059 0.108 0.000 1.247 51 L HN 1.170 nan 8.230 nan 0.000 0.421 52 A N 3.254 126.100 122.820 0.042 0.000 2.327 52 A HA 0.702 5.016 4.320 -0.009 0.000 0.283 52 A C -1.117 176.493 177.584 0.044 0.000 1.127 52 A CA -0.033 52.004 52.037 0.001 0.000 0.810 52 A CB 0.537 19.516 19.000 -0.036 0.000 1.066 52 A HN 0.524 nan 8.150 nan 0.000 0.492 53 F N 0.732 120.542 119.950 -0.233 0.000 2.628 53 F HA 0.353 4.874 4.527 -0.009 0.000 0.309 53 F C -0.472 175.154 175.800 -0.289 0.000 1.108 53 F CA -1.016 56.780 58.000 -0.340 0.000 0.971 53 F CB 1.580 40.312 39.000 -0.448 0.000 1.279 53 F HN 0.725 nan 8.300 nan 0.000 0.441 54 D N 2.371 122.217 120.400 -0.923 0.000 2.586 54 D HA 0.237 4.872 4.640 -0.009 0.000 0.234 54 D C 1.157 177.167 176.300 -0.483 0.000 1.132 54 D CA 1.425 55.032 54.000 -0.656 0.000 0.860 54 D CB 1.110 41.483 40.800 -0.712 0.000 1.159 54 D HN 0.756 nan 8.370 nan 0.000 0.490 55 G N 2.126 110.728 108.800 -0.331 0.000 2.985 55 G HA2 -0.092 3.862 3.960 -0.009 0.000 0.209 55 G HA3 -0.092 3.862 3.960 -0.009 0.000 0.209 55 G C 1.211 175.928 174.900 -0.304 0.000 1.165 55 G CA 0.237 45.158 45.100 -0.297 0.000 0.776 55 G HN 0.482 nan 8.290 nan 0.000 0.541 56 S N -0.103 115.432 115.700 -0.275 0.000 2.486 56 S HA 0.034 4.498 4.470 -0.009 0.000 0.220 56 S C 2.451 176.936 174.600 -0.192 0.000 1.011 56 S CA 1.183 59.224 58.200 -0.265 0.000 0.921 56 S CB 0.011 63.098 63.200 -0.188 0.000 0.785 56 S HN 0.253 nan 8.310 nan 0.000 0.517 57 S N 1.576 117.173 115.700 -0.171 0.000 2.377 57 S HA 0.162 4.627 4.470 -0.009 0.000 0.223 57 S C 1.674 176.369 174.600 0.158 0.000 1.030 57 S CA 0.891 59.079 58.200 -0.020 0.000 0.970 57 S CB -0.333 62.790 63.200 -0.129 0.000 0.830 57 S HN 0.497 nan 8.310 nan 0.000 0.473 58 I N 1.211 121.813 120.570 0.054 0.000 2.394 58 I HA -0.104 4.061 4.170 -0.009 0.000 0.251 58 I C 2.516 178.671 176.117 0.063 0.000 1.136 58 I CA 1.044 62.348 61.300 0.006 0.000 1.425 58 I CB -0.140 37.698 38.000 -0.270 0.000 1.079 58 I HN 0.166 nan 8.210 nan 0.000 0.425 59 R N 0.206 120.638 120.500 -0.113 0.000 2.210 59 R HA 0.093 4.428 4.340 -0.009 0.000 0.203 59 R C 1.679 177.926 176.300 -0.088 0.000 1.010 59 R CA 0.774 56.765 56.100 -0.183 0.000 1.008 59 R CB 0.117 30.047 30.300 -0.617 0.000 0.923 59 R HN 0.470 nan 8.270 nan 0.000 0.469 60 G N 0.916 109.695 108.800 -0.036 0.000 2.234 60 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.260 60 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.260 60 G C 0.128 175.126 174.900 0.164 0.000 0.987 60 G CA 0.615 45.777 45.100 0.103 0.000 0.625 60 G HN 0.388 nan 8.290 nan 0.000 0.532 61 F N -0.657 119.353 119.950 0.100 0.000 2.598 61 F HA 0.938 5.460 4.527 -0.009 0.000 0.327 61 F C -0.009 175.822 175.800 0.052 0.000 1.057 61 F CA -1.696 56.354 58.000 0.084 0.000 0.957 61 F CB 0.887 39.947 39.000 0.099 0.000 1.278 61 F HN 0.069 nan 8.300 nan 0.000 0.484 68 D N 2.382 122.675 120.400 -0.177 0.000 2.350 68 D HA 0.606 5.241 4.640 -0.009 0.000 0.249 68 D C -0.368 175.763 176.300 -0.282 0.000 1.119 68 D CA 0.457 54.317 54.000 -0.233 0.000 0.886 68 D CB 0.656 41.330 40.800 -0.211 0.000 1.195 68 D HN 0.236 nan 8.370 nan 0.000 0.437 69 M N 2.055 121.502 119.600 -0.254 0.000 2.602 69 M HA 0.431 4.906 4.480 -0.009 0.000 0.312 69 M C -0.979 175.229 176.300 -0.154 0.000 1.181 69 M CA -1.025 54.132 55.300 -0.239 0.000 0.910 69 M CB 1.624 34.054 32.600 -0.284 0.000 1.723 69 M HN 0.270 nan 8.290 nan 0.000 0.459 70 L N 2.533 123.694 121.223 -0.103 0.000 2.322 70 L HA 0.650 4.985 4.340 -0.009 0.000 0.281 70 L C -1.592 175.317 176.870 0.064 0.000 1.014 70 L CA -0.218 54.608 54.840 -0.024 0.000 0.815 70 L CB 1.172 43.215 42.059 -0.025 0.000 1.247 70 L HN 0.617 nan 8.230 nan 0.000 0.421 71 L N 6.136 127.410 121.223 0.086 0.000 2.313 71 L HA 0.530 4.865 4.340 -0.009 0.000 0.283 71 L C -0.943 176.171 176.870 0.406 0.000 1.013 71 L CA -0.461 54.493 54.840 0.190 0.000 0.816 71 L CB 1.622 43.645 42.059 -0.059 0.000 1.236 71 L HN 0.506 nan 8.230 nan 0.000 0.419 72 L N 5.666 127.175 121.223 0.477 0.000 2.313 72 L HA 0.557 4.892 4.340 -0.009 0.000 0.283 72 L C -2.200 174.688 176.870 0.031 0.000 1.013 72 L CA -1.770 53.242 54.840 0.285 0.000 0.816 72 L CB 2.319 44.487 42.059 0.182 0.000 1.236 72 L HN 0.324 nan 8.230 nan 0.000 0.419 73 P HA 0.067 nan 4.420 nan 0.000 0.278 73 P C -1.332 175.720 177.300 -0.412 0.000 1.238 73 P CA -0.317 62.058 63.100 -1.209 0.000 0.794 73 P CB 1.201 32.007 31.700 -1.490 0.000 0.955 74 D N 3.663 123.848 120.400 -0.357 0.000 2.427 74 D HA 0.161 4.796 4.640 -0.009 0.000 0.226 74 D C -1.418 174.863 176.300 -0.031 0.000 1.076 74 D CA -2.579 51.409 54.000 -0.020 0.000 0.849 74 D CB 0.974 41.743 40.800 -0.053 0.000 1.052 74 D HN 0.115 nan 8.370 nan 0.000 0.515 75 P HA -0.177 nan 4.420 nan 0.000 0.218 75 P C 1.043 178.316 177.300 -0.045 0.000 1.148 75 P CA 0.802 63.962 63.100 0.101 0.000 0.822 75 P CB 0.577 32.329 31.700 0.087 0.000 0.784 76 E N 0.463 120.606 120.200 -0.095 0.000 2.265 76 E HA -0.122 4.222 4.350 -0.009 0.000 0.196 76 E C 1.598 178.039 176.600 -0.265 0.000 0.996 76 E CA 1.578 57.828 56.400 -0.249 0.000 0.832 76 E CB -0.941 28.432 29.700 -0.545 0.000 0.756 76 E HN 0.300 nan 8.360 nan 0.000 0.491 77 T N -2.693 111.745 114.554 -0.194 0.000 3.086 77 T HA 0.427 4.772 4.350 -0.009 0.000 0.250 77 T C 0.654 175.264 174.700 -0.149 0.000 1.074 77 T CA 0.059 62.057 62.100 -0.171 0.000 0.988 77 T CB 0.155 68.943 68.868 -0.133 0.000 0.988 77 T HN 0.177 nan 8.240 nan 0.000 0.530 78 A N 2.371 125.111 122.820 -0.134 0.000 2.454 78 A HA 0.641 4.956 4.320 -0.009 0.000 0.260 78 A C 0.190 177.707 177.584 -0.111 0.000 1.106 78 A CA -0.456 51.512 52.037 -0.116 0.000 0.780 78 A CB 0.181 19.131 19.000 -0.083 0.000 1.044 78 A HN 0.415 nan 8.150 nan 0.000 0.498 79 R N 2.143 122.582 120.500 -0.102 0.000 2.604 79 R HA 0.305 4.640 4.340 -0.009 0.000 0.270 79 R C -1.184 175.077 176.300 -0.066 0.000 1.052 79 R CA -0.918 55.134 56.100 -0.081 0.000 0.902 79 R CB 1.033 31.291 30.300 -0.071 0.000 1.233 79 R HN 0.608 nan 8.270 nan 0.000 0.455 80 I N 2.000 122.538 120.570 -0.054 0.000 2.618 80 I HA -0.008 4.157 4.170 -0.009 0.000 0.284 80 I C 0.882 176.975 176.117 -0.040 0.000 1.146 80 I CA 0.045 61.317 61.300 -0.046 0.000 1.425 80 I CB 0.148 38.120 38.000 -0.046 0.000 1.383 80 I HN 0.384 nan 8.210 nan 0.000 0.562 81 D N 9.466 129.856 120.400 -0.017 0.000 2.343 81 D HA 0.128 4.763 4.640 -0.009 0.000 0.255 81 D C -1.620 174.618 176.300 -0.103 0.000 1.187 81 D CA -1.280 52.732 54.000 0.019 0.000 0.875 81 D CB 1.761 42.627 40.800 0.110 0.000 1.136 81 D HN 0.298 nan 8.370 nan 0.000 0.469 82 P HA 0.052 nan 4.420 nan 0.000 0.249 82 P C 0.621 177.578 177.300 -0.572 0.000 1.229 82 P CA 0.287 63.071 63.100 -0.526 0.000 0.788 82 P CB 0.076 31.335 31.700 -0.734 0.000 1.072 83 F N -0.467 119.511 119.950 0.046 0.000 2.602 83 F HA 0.307 4.829 4.527 -0.008 0.000 0.284 83 F C 1.483 177.315 175.800 0.052 0.000 1.111 83 F CA -0.450 57.568 58.000 0.031 0.000 1.405 83 F CB -0.541 38.449 39.000 -0.017 0.000 1.121 83 F HN -0.294 nan 8.300 nan 0.000 0.603 84 R N 1.223 121.855 120.500 0.219 0.000 2.401 84 R HA 0.354 4.688 4.340 -0.009 0.000 0.299 84 R C 1.278 177.653 176.300 0.125 0.000 1.064 84 R CA 0.346 56.549 56.100 0.172 0.000 1.000 84 R CB 0.924 31.323 30.300 0.165 0.000 0.973 84 R HN 0.235 nan 8.270 nan 0.000 0.438 85 A N 4.488 127.380 122.820 0.121 0.000 1.883 85 A HA -0.067 4.247 4.320 -0.009 0.000 0.217 85 A C 0.912 178.553 177.584 0.095 0.000 1.186 85 A CA 1.531 53.626 52.037 0.098 0.000 0.624 85 A CB -0.464 18.592 19.000 0.094 0.000 0.822 85 A HN 0.774 nan 8.150 nan 0.000 0.444 86 A N -0.023 122.878 122.820 0.134 0.000 2.454 86 A HA 0.442 4.757 4.320 -0.009 0.000 0.260 86 A C 0.261 177.917 177.584 0.121 0.000 1.106 86 A CA -0.319 51.810 52.037 0.154 0.000 0.780 86 A CB -0.118 19.081 19.000 0.333 0.000 1.044 86 A HN 0.297 nan 8.150 nan 0.000 0.498 87 K N 2.141 122.565 120.400 0.041 0.000 2.430 87 K HA 0.212 4.527 4.320 -0.009 0.000 0.280 87 K C -0.328 176.289 176.600 0.029 0.000 1.063 87 K CA 0.996 57.293 56.287 0.017 0.000 1.071 87 K CB -0.074 32.415 32.500 -0.018 0.000 0.899 87 K HN 0.673 nan 8.250 nan 0.000 0.473 88 T N 4.425 119.007 114.554 0.046 0.000 2.876 88 T HA 0.405 4.750 4.350 -0.009 0.000 0.289 88 T C -1.383 173.316 174.700 -0.003 0.000 1.014 88 T CA -0.758 61.376 62.100 0.057 0.000 0.986 88 T CB 1.121 70.053 68.868 0.106 0.000 1.021 88 T HN 0.372 nan 8.240 nan 0.000 0.458 89 L N 3.716 124.912 121.223 -0.045 0.000 2.287 89 L HA 0.562 4.896 4.340 -0.009 0.000 0.287 89 L C -0.773 176.019 176.870 -0.129 0.000 1.022 89 L CA -0.477 54.303 54.840 -0.100 0.000 0.814 89 L CB 0.699 42.666 42.059 -0.153 0.000 1.217 89 L HN 0.438 nan 8.230 nan 0.000 0.420 90 N N 6.628 125.259 118.700 -0.115 0.000 2.434 90 N HA 0.570 5.304 4.740 -0.009 0.000 0.272 90 N C -0.949 174.481 175.510 -0.133 0.000 1.040 90 N CA -0.051 52.920 53.050 -0.133 0.000 0.956 90 N CB 1.494 39.885 38.487 -0.160 0.000 1.108 90 N HN 0.538 nan 8.380 nan 0.000 0.481 91 I N 1.052 121.565 120.570 -0.095 0.000 2.686 91 I HA 0.324 4.489 4.170 -0.009 0.000 0.295 91 I C -0.520 175.600 176.117 0.006 0.000 1.114 91 I CA -1.043 60.197 61.300 -0.100 0.000 1.038 91 I CB 2.017 39.907 38.000 -0.182 0.000 1.238 91 I HN 0.173 nan 8.210 nan 0.000 0.420 92 N N 3.987 122.620 118.700 -0.111 0.000 2.509 92 N HA 0.629 5.363 4.740 -0.009 0.000 0.287 92 N C -1.188 174.204 175.510 -0.197 0.000 1.121 92 N CA -0.108 52.908 53.050 -0.056 0.000 0.977 92 N CB 1.218 39.624 38.487 -0.134 0.000 1.167 92 N HN 0.341 nan 8.380 nan 0.000 0.476 93 F N 0.124 119.920 119.950 -0.256 0.000 2.593 93 F HA 0.524 5.046 4.527 -0.009 0.000 0.320 93 F C -0.260 175.338 175.800 -0.336 0.000 1.060 93 F CA -0.964 56.897 58.000 -0.230 0.000 0.940 93 F CB 1.317 40.258 39.000 -0.098 0.000 1.268 93 F HN 0.223 nan 8.300 nan 0.000 0.475 94 F N 1.018 121.073 119.950 0.176 0.000 2.425 94 F HA 0.573 5.095 4.527 -0.009 0.000 0.331 94 F C -0.192 175.670 175.800 0.104 0.000 1.085 94 F CA -1.085 56.961 58.000 0.077 0.000 1.028 94 F CB 1.253 40.288 39.000 0.058 0.000 1.177 94 F HN -0.086 nan 8.300 nan 0.000 0.487 95 V N 3.451 123.461 119.914 0.160 0.000 2.383 95 V HA 0.276 4.391 4.120 -0.009 0.000 0.275 95 V C -0.133 175.938 176.094 -0.038 0.000 1.036 95 V CA -0.528 61.821 62.300 0.081 0.000 0.889 95 V CB 0.380 32.259 31.823 0.094 0.000 0.985 95 V HN 0.671 nan 8.190 nan 0.000 0.459 96 H N 1.976 121.078 119.070 0.052 0.000 2.679 96 H HA 0.323 4.874 4.556 -0.009 0.000 0.367 96 H C -0.753 174.540 175.328 -0.059 0.000 1.162 96 H CA -0.773 55.291 56.048 0.025 0.000 1.181 96 H CB 2.381 32.153 29.762 0.017 0.000 1.693 96 H HN 0.722 nan 8.280 nan 0.000 0.538 97 D N 2.146 122.584 120.400 0.063 0.000 2.425 97 D HA 0.023 4.658 4.640 -0.009 0.000 0.247 97 D C -1.546 174.664 176.300 -0.149 0.000 1.147 97 D CA -1.210 52.749 54.000 -0.068 0.000 0.879 97 D CB 1.308 42.124 40.800 0.025 0.000 1.179 97 D HN 0.180 nan 8.370 nan 0.000 0.456 98 P HA -0.071 nan 4.420 nan 0.000 0.217 98 P C 0.684 177.790 177.300 -0.325 0.000 1.151 98 P CA 0.984 63.830 63.100 -0.423 0.000 0.828 98 P CB 0.033 31.349 31.700 -0.640 0.000 0.788 99 F N 0.171 120.124 119.950 0.004 0.000 2.098 99 F HA -0.077 4.444 4.527 -0.009 0.000 0.294 99 F C 2.392 178.200 175.800 0.013 0.000 1.107 99 F CA 1.775 59.778 58.000 0.005 0.000 1.234 99 F CB -2.489 36.511 39.000 0.002 0.000 1.002 99 F HN -0.071 nan 8.300 nan 0.000 0.472 100 T N -2.236 112.441 114.554 0.204 0.000 3.067 100 T HA 0.132 4.477 4.350 -0.009 0.000 0.257 100 T C 1.251 176.004 174.700 0.088 0.000 1.105 100 T CA 0.353 62.535 62.100 0.138 0.000 1.104 100 T CB -0.456 68.496 68.868 0.141 0.000 0.925 100 T HN 0.323 nan 8.240 nan 0.000 0.498 101 L N -0.469 120.795 121.223 0.068 0.000 4.625 101 L HA -0.148 4.186 4.340 -0.009 0.000 0.428 101 L C -0.207 176.782 176.870 0.199 0.000 1.129 101 L CA 0.440 55.319 54.840 0.065 0.000 0.978 101 L CB -1.508 40.543 42.059 -0.012 0.000 2.043 101 L HN 0.414 nan 8.230 nan 0.000 0.847 102 E N 1.011 121.312 120.200 0.169 0.000 2.384 102 E HA 0.194 4.539 4.350 -0.009 0.000 0.266 102 E C -1.967 174.719 176.600 0.143 0.000 1.012 102 E CA -1.757 54.735 56.400 0.153 0.000 0.901 102 E CB 0.437 30.198 29.700 0.102 0.000 0.967 102 E HN 0.043 nan 8.360 nan 0.000 0.435 103 P HA -0.079 nan 4.420 nan 0.000 0.263 103 P C -0.420 176.840 177.300 -0.067 0.000 1.195 103 P CA 0.082 63.021 63.100 -0.268 0.000 0.762 103 P CB -0.050 31.503 31.700 -0.246 0.000 0.799 104 Y N 3.641 123.827 120.300 -0.190 0.000 2.632 104 Y HA -0.008 4.536 4.550 -0.009 0.000 0.329 104 Y C 1.517 177.364 175.900 -0.088 0.000 1.174 104 Y CA -0.178 57.865 58.100 -0.095 0.000 1.469 104 Y CB 0.284 38.698 38.460 -0.077 0.000 1.242 104 Y HN 0.433 nan 8.280 nan 0.000 0.540 105 S N 4.738 120.245 115.700 -0.323 0.000 2.555 105 S HA -0.016 4.449 4.470 -0.009 0.000 0.230 105 S C 1.208 175.488 174.600 -0.534 0.000 0.978 105 S CA 0.700 58.686 58.200 -0.357 0.000 0.934 105 S CB -0.142 62.944 63.200 -0.190 0.000 0.766 105 S HN 0.833 nan 8.310 nan 0.000 0.533 106 R N 0.791 120.678 120.500 -1.022 0.000 2.432 106 R HA 0.236 4.570 4.340 -0.009 0.000 0.260 106 R C -0.584 175.460 176.300 -0.428 0.000 0.935 106 R CA 0.043 55.730 56.100 -0.689 0.000 1.080 106 R CB 0.103 30.047 30.300 -0.594 0.000 1.155 106 R HN 0.343 nan 8.270 nan 0.000 0.531 107 D N 1.508 121.683 120.400 -0.375 0.000 2.339 107 D HA 0.099 4.733 4.640 -0.009 0.000 0.241 107 D C -1.751 174.434 176.300 -0.192 0.000 1.183 107 D CA -2.505 51.429 54.000 -0.111 0.000 0.859 107 D CB 1.683 42.498 40.800 0.025 0.000 1.067 107 D HN -0.167 nan 8.370 nan 0.000 0.484 108 P HA -0.140 nan 4.420 nan 0.000 0.217 108 P C 1.180 178.258 177.300 -0.370 0.000 1.148 108 P CA 1.128 64.080 63.100 -0.247 0.000 0.828 108 P CB 0.225 31.849 31.700 -0.128 0.000 0.783 109 R N -0.988 119.203 120.500 -0.516 0.000 2.092 109 R HA -0.067 4.267 4.340 -0.009 0.000 0.231 109 R C 1.929 178.209 176.300 -0.034 0.000 1.119 109 R CA 1.142 56.944 56.100 -0.497 0.000 0.970 109 R CB -0.751 29.175 30.300 -0.623 0.000 0.864 109 R HN 0.247 nan 8.270 nan 0.000 0.440 110 N N 0.975 119.674 118.700 -0.003 0.000 2.166 110 N HA -0.115 4.620 4.740 -0.009 0.000 0.186 110 N C 1.840 177.261 175.510 -0.148 0.000 1.019 110 N CA 1.135 54.166 53.050 -0.032 0.000 0.856 110 N CB -0.132 38.287 38.487 -0.114 0.000 0.993 110 N HN 0.220 nan 8.380 nan 0.000 0.426 111 I N 0.971 121.393 120.570 -0.246 0.000 2.252 111 I HA -0.214 3.950 4.170 -0.009 0.000 0.245 111 I C 2.270 178.215 176.117 -0.286 0.000 1.102 111 I CA 0.907 61.975 61.300 -0.386 0.000 1.385 111 I CB -0.218 37.404 38.000 -0.630 0.000 1.064 111 I HN 0.056 nan 8.210 nan 0.000 0.414 112 A N 0.642 123.366 122.820 -0.161 0.000 1.902 112 A HA -0.240 4.075 4.320 -0.009 0.000 0.217 112 A C 2.424 179.993 177.584 -0.024 0.000 1.181 112 A CA 1.721 53.729 52.037 -0.048 0.000 0.623 112 A CB -0.613 18.444 19.000 0.095 0.000 0.818 112 A HN 0.332 nan 8.150 nan 0.000 0.443 113 R N -0.112 120.382 120.500 -0.010 0.000 2.073 113 R HA -0.137 4.198 4.340 -0.009 0.000 0.234 113 R C 2.146 178.411 176.300 -0.058 0.000 1.134 113 R CA 1.857 57.939 56.100 -0.031 0.000 0.952 113 R CB -0.247 30.004 30.300 -0.082 0.000 0.850 113 R HN 0.492 nan 8.270 nan 0.000 0.433 114 K N -0.212 120.134 120.400 -0.091 0.000 2.103 114 K HA -0.135 4.180 4.320 -0.009 0.000 0.207 114 K C 2.072 178.664 176.600 -0.013 0.000 1.048 114 K CA 1.364 57.605 56.287 -0.077 0.000 0.930 114 K CB -0.156 32.262 32.500 -0.138 0.000 0.716 114 K HN 0.253 nan 8.250 nan 0.000 0.444 115 A N 1.660 124.461 122.820 -0.032 0.000 1.883 115 A HA -0.229 4.085 4.320 -0.009 0.000 0.217 115 A C 1.930 179.586 177.584 0.121 0.000 1.186 115 A CA 1.611 53.682 52.037 0.056 0.000 0.624 115 A CB -0.404 18.612 19.000 0.028 0.000 0.822 115 A HN 0.315 nan 8.150 nan 0.000 0.444 116 E N -0.230 120.007 120.200 0.062 0.000 2.051 116 E HA -0.176 4.169 4.350 -0.009 0.000 0.192 116 E C 1.816 178.445 176.600 0.049 0.000 0.991 116 E CA 1.129 57.561 56.400 0.053 0.000 0.799 116 E CB -0.212 29.493 29.700 0.009 0.000 0.748 116 E HN 0.550 nan 8.360 nan 0.000 0.449 117 N N 0.386 119.110 118.700 0.039 0.000 2.166 117 N HA -0.190 4.545 4.740 -0.009 0.000 0.186 117 N C 1.639 177.193 175.510 0.072 0.000 1.019 117 N CA 0.941 54.013 53.050 0.036 0.000 0.856 117 N CB -0.491 38.005 38.487 0.016 0.000 0.993 117 N HN 0.256 nan 8.380 nan 0.000 0.426 118 Y N 1.554 121.849 120.300 -0.007 0.000 2.145 118 Y HA -0.143 4.401 4.550 -0.009 0.000 0.286 118 Y C 2.281 178.195 175.900 0.022 0.000 1.145 118 Y CA 0.964 59.067 58.100 0.005 0.000 1.148 118 Y CB -0.638 37.826 38.460 0.006 0.000 0.981 118 Y HN -0.010 nan 8.280 nan 0.000 0.507 119 L N 0.597 121.813 121.223 -0.013 0.000 1.997 119 L HA -0.280 4.055 4.340 -0.009 0.000 0.216 119 L C 2.295 179.095 176.870 -0.117 0.000 1.074 119 L CA 2.203 56.997 54.840 -0.077 0.000 0.763 119 L CB -0.984 41.111 42.059 0.060 0.000 0.890 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 I N -0.538 119.998 120.570 -0.058 0.000 2.151 120 I HA -0.362 3.803 4.170 -0.009 0.000 0.243 120 I C 2.620 178.687 176.117 -0.084 0.000 1.080 120 I CA 1.765 63.036 61.300 -0.048 0.000 1.339 120 I CB -0.583 37.406 38.000 -0.018 0.000 1.039 120 I HN 0.561 nan 8.210 nan 0.000 0.409 121 S N -0.244 115.387 115.700 -0.114 0.000 2.474 121 S HA -0.164 4.301 4.470 -0.009 0.000 0.235 121 S C 1.954 176.450 174.600 -0.173 0.000 0.997 121 S CA 1.403 59.535 58.200 -0.113 0.000 0.949 121 S CB -0.941 62.219 63.200 -0.066 0.000 0.766 121 S HN 0.619 nan 8.310 nan 0.000 0.517 122 T N -2.967 111.413 114.554 -0.289 0.000 3.088 122 T HA 0.391 4.736 4.350 -0.009 0.000 0.259 122 T C 1.804 176.430 174.700 -0.124 0.000 1.122 122 T CA 0.948 62.898 62.100 -0.251 0.000 1.095 122 T CB -0.712 67.944 68.868 -0.354 0.000 0.930 122 T HN 1.215 nan 8.240 nan 0.000 0.508 123 G N 1.298 110.042 108.800 -0.094 0.000 2.189 123 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.267 123 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.267 123 G C 0.820 175.703 174.900 -0.028 0.000 0.975 123 G CA 0.490 45.563 45.100 -0.046 0.000 0.644 123 G HN 0.592 nan 8.290 nan 0.000 0.537 124 I N 0.620 121.169 120.570 -0.036 0.000 2.315 124 I HA 0.287 4.452 4.170 -0.009 0.000 0.248 124 I C 1.595 177.725 176.117 0.021 0.000 1.117 124 I CA 1.635 62.934 61.300 -0.001 0.000 1.404 124 I CB -0.203 37.803 38.000 0.010 0.000 1.071 124 I HN 0.676 nan 8.210 nan 0.000 0.419 125 A N 0.224 123.058 122.820 0.022 0.000 2.564 125 A HA 0.402 4.717 4.320 -0.009 0.000 0.291 125 A C -0.887 176.722 177.584 0.041 0.000 1.102 125 A CA -0.203 51.865 52.037 0.051 0.000 0.660 125 A CB 0.591 19.642 19.000 0.085 0.000 1.283 125 A HN 0.190 nan 8.150 nan 0.000 0.430 126 D N -1.231 119.206 120.400 0.062 0.000 2.449 126 D HA 0.284 4.918 4.640 -0.009 0.000 0.210 126 D C 0.175 176.487 176.300 0.019 0.000 1.094 126 D CA 0.813 54.837 54.000 0.041 0.000 0.846 126 D CB 0.624 41.452 40.800 0.046 0.000 1.003 126 D HN 0.375 nan 8.370 nan 0.000 0.504 127 T N 0.084 114.649 114.554 0.018 0.000 2.971 127 T HA 0.731 5.076 4.350 -0.009 0.000 0.304 127 T C -1.118 173.493 174.700 -0.147 0.000 1.038 127 T CA -0.825 61.194 62.100 -0.135 0.000 1.007 127 T CB 1.933 70.618 68.868 -0.305 0.000 1.055 127 T HN 0.193 nan 8.240 nan 0.000 0.451 128 A N 2.713 125.440 122.820 -0.155 0.000 2.287 128 A HA 0.748 5.063 4.320 -0.009 0.000 0.317 128 A C -1.375 176.165 177.584 -0.072 0.000 1.220 128 A CA -0.644 51.390 52.037 -0.005 0.000 0.835 128 A CB 0.344 19.504 19.000 0.267 0.000 1.180 128 A HN 0.771 nan 8.150 nan 0.000 0.500 129 Y N 1.059 121.388 120.300 0.047 0.000 2.320 129 Y HA 0.579 5.124 4.550 -0.009 0.000 0.334 129 Y C -0.463 175.353 175.900 -0.140 0.000 1.055 129 Y CA -0.330 57.781 58.100 0.018 0.000 1.143 129 Y CB 1.289 39.623 38.460 -0.211 0.000 1.193 129 Y HN 0.576 nan 8.280 nan 0.000 0.477 130 F N 1.203 121.223 119.950 0.117 0.000 2.493 130 F HA 0.669 5.190 4.527 -0.009 0.000 0.329 130 F C 0.465 176.281 175.800 0.026 0.000 1.126 130 F CA -0.949 56.991 58.000 -0.100 0.000 0.937 130 F CB 2.174 40.859 39.000 -0.525 0.000 1.146 130 F HN 0.574 nan 8.300 nan 0.000 0.442 131 G N 1.671 110.552 108.800 0.134 0.000 2.470 131 G HA2 0.712 4.667 3.960 -0.009 0.000 0.320 131 G HA3 0.712 4.667 3.960 -0.009 0.000 0.320 131 G C -1.710 173.279 174.900 0.149 0.000 1.245 131 G CA -0.781 44.417 45.100 0.164 0.000 0.935 131 G HN 0.845 nan 8.290 nan 0.000 0.476 132 A N 2.429 125.284 122.820 0.058 0.000 2.371 132 A HA 0.810 5.124 4.320 -0.009 0.000 0.311 132 A C -0.447 177.085 177.584 -0.086 0.000 1.068 132 A CA -0.750 51.347 52.037 0.100 0.000 0.744 132 A CB 1.431 20.582 19.000 0.251 0.000 1.239 132 A HN 0.609 nan 8.150 nan 0.000 0.435 133 E N 1.304 121.525 120.200 0.035 0.000 2.141 133 E HA 0.527 4.872 4.350 -0.009 0.000 0.259 133 E C -0.640 175.967 176.600 0.011 0.000 0.883 133 E CA -0.497 55.882 56.400 -0.034 0.000 0.744 133 E CB 1.874 31.609 29.700 0.058 0.000 1.150 133 E HN 0.716 nan 8.360 nan 0.000 0.420 134 A N 3.881 126.742 122.820 0.067 0.000 2.304 134 A HA 0.372 4.686 4.320 -0.009 0.000 0.314 134 A C -0.271 177.576 177.584 0.438 0.000 1.187 134 A CA -0.689 51.526 52.037 0.297 0.000 0.810 134 A CB 0.722 20.009 19.000 0.479 0.000 1.183 134 A HN 0.568 nan 8.150 nan 0.000 0.487 135 E N 0.779 121.115 120.200 0.228 0.000 2.283 135 E HA 0.658 5.003 4.350 -0.009 0.000 0.267 135 E C -0.842 175.747 176.600 -0.019 0.000 1.045 135 E CA -0.162 56.239 56.400 0.002 0.000 0.884 135 E CB 1.339 30.956 29.700 -0.138 0.000 1.106 135 E HN 0.644 nan 8.360 nan 0.000 0.408 136 F N -1.331 118.383 119.950 -0.392 0.000 2.711 136 F HA 0.531 5.053 4.527 -0.010 0.000 0.313 136 F C -1.658 173.821 175.800 -0.535 0.000 1.141 136 F CA -1.244 56.373 58.000 -0.638 0.000 0.941 136 F CB 0.872 39.082 39.000 -1.317 0.000 1.349 136 F HN 0.271 nan 8.300 nan 0.000 0.464 137 Y N 1.620 121.793 120.300 -0.213 0.000 2.429 137 Y HA 0.696 5.241 4.550 -0.009 0.000 0.342 137 Y C -0.288 175.396 175.900 -0.360 0.000 1.004 137 Y CA -0.909 56.956 58.100 -0.393 0.000 1.075 137 Y CB 2.004 40.189 38.460 -0.460 0.000 1.214 137 Y HN 0.480 nan 8.280 nan 0.000 0.455 138 I N 4.484 124.824 120.570 -0.383 0.000 2.321 138 I HA 0.305 4.470 4.170 -0.009 0.000 0.291 138 I C -1.021 174.878 176.117 -0.363 0.000 0.998 138 I CA -0.281 60.852 61.300 -0.279 0.000 1.227 138 I CB 0.546 38.328 38.000 -0.364 0.000 1.368 138 I HN 0.366 nan 8.210 nan 0.000 0.466 139 F N 3.310 123.356 119.950 0.159 0.000 2.598 139 F HA 0.365 4.886 4.527 -0.009 0.000 0.327 139 F C 1.101 177.000 175.800 0.165 0.000 1.057 139 F CA -0.678 57.436 58.000 0.190 0.000 0.957 139 F CB 1.151 40.256 39.000 0.174 0.000 1.278 139 F HN 0.369 nan 8.300 nan 0.000 0.484 140 D N -0.452 120.188 120.400 0.399 0.000 2.301 140 D HA 0.075 4.710 4.640 -0.009 0.000 0.206 140 D C 0.102 176.495 176.300 0.156 0.000 0.979 140 D CA 0.902 55.034 54.000 0.219 0.000 0.874 140 D CB 0.376 41.279 40.800 0.172 0.000 0.968 140 D HN 0.366 nan 8.370 nan 0.000 0.510 141 S N -0.916 114.895 115.700 0.185 0.000 2.565 141 S HA 0.578 5.043 4.470 -0.009 0.000 0.269 141 S C -1.275 173.363 174.600 0.064 0.000 1.153 141 S CA -0.883 57.379 58.200 0.103 0.000 0.835 141 S CB 2.505 65.746 63.200 0.069 0.000 1.122 141 S HN -0.083 nan 8.310 nan 0.000 0.462 142 V N 1.409 121.361 119.914 0.063 0.000 2.851 142 V HA 0.915 5.030 4.120 -0.009 0.000 0.307 142 V C -1.237 174.890 176.094 0.055 0.000 1.129 142 V CA 0.451 62.790 62.300 0.065 0.000 0.932 142 V CB 1.792 33.692 31.823 0.128 0.000 1.024 142 V HN 1.838 nan 8.190 nan 0.000 0.426 143 S N 5.542 121.282 115.700 0.066 0.000 2.570 143 S HA 0.990 5.455 4.470 -0.009 0.000 0.270 143 S C -1.080 173.369 174.600 -0.251 0.000 1.149 143 S CA -0.608 57.509 58.200 -0.137 0.000 0.837 143 S CB 1.959 65.183 63.200 0.040 0.000 1.124 143 S HN 1.998 nan 8.310 nan 0.000 0.465 144 F N -1.303 118.316 119.950 -0.551 0.000 2.769 144 F HA 0.838 5.360 4.527 -0.008 0.000 0.313 144 F C -1.746 173.644 175.800 -0.683 0.000 1.146 144 F CA -0.838 56.578 58.000 -0.974 0.000 0.934 144 F CB 0.541 39.274 39.000 -0.446 0.000 1.283 144 F HN 0.840 nan 8.300 nan 0.000 0.443 145 D N -0.299 119.856 120.400 -0.408 0.000 2.692 145 D HA 0.616 5.251 4.640 -0.009 0.000 0.303 145 D C -1.717 174.588 176.300 0.007 0.000 1.278 145 D CA -0.668 53.298 54.000 -0.057 0.000 0.852 145 D CB 1.556 42.357 40.800 0.002 0.000 1.375 145 D HN 0.764 nan 8.370 nan 0.000 0.453 146 S N -0.594 115.132 115.700 0.043 0.000 2.750 146 S HA 0.652 5.117 4.470 -0.009 0.000 0.276 146 S C -1.153 173.471 174.600 0.041 0.000 1.165 146 S CA -0.675 57.547 58.200 0.037 0.000 1.047 146 S CB 0.376 63.589 63.200 0.022 0.000 1.056 146 S HN 0.524 nan 8.310 nan 0.000 0.481 147 R N 1.782 122.309 120.500 0.044 0.000 2.950 147 R HA 0.749 5.083 4.340 -0.009 0.000 0.253 147 R C 1.279 177.601 176.300 0.037 0.000 1.168 147 R CA -0.403 55.720 56.100 0.039 0.000 1.014 147 R CB 0.708 31.033 30.300 0.042 0.000 1.228 147 R HN 0.584 nan 8.270 nan 0.000 0.487 148 A N 0.964 123.804 122.820 0.034 0.000 1.902 148 A HA -0.169 4.145 4.320 -0.009 0.000 0.217 148 A C 1.177 178.790 177.584 0.048 0.000 1.181 148 A CA 1.857 53.919 52.037 0.040 0.000 0.623 148 A CB -0.461 18.560 19.000 0.034 0.000 0.818 148 A HN 0.779 nan 8.150 nan 0.000 0.443 149 N N -0.973 117.745 118.700 0.031 0.000 2.203 149 N HA 0.329 5.064 4.740 -0.009 0.000 0.207 149 N C 0.344 175.834 175.510 -0.034 0.000 1.130 149 N CA 0.911 53.973 53.050 0.020 0.000 0.861 149 N CB 0.565 39.061 38.487 0.016 0.000 1.005 149 N HN 0.466 nan 8.380 nan 0.000 0.507 150 G N -1.222 107.562 108.800 -0.027 0.000 2.466 150 G HA2 0.453 4.407 3.960 -0.009 0.000 0.291 150 G HA3 0.453 4.407 3.960 -0.009 0.000 0.291 150 G C -2.101 172.804 174.900 0.007 0.000 1.460 150 G CA -0.452 44.610 45.100 -0.063 0.000 0.791 150 G HN 0.142 nan 8.290 nan 0.000 0.505 151 S N -1.101 114.614 115.700 0.024 0.000 2.542 151 S HA 0.831 5.296 4.470 -0.009 0.000 0.276 151 S C -1.482 173.222 174.600 0.175 0.000 1.148 151 S CA -0.513 57.735 58.200 0.081 0.000 0.886 151 S CB 0.972 64.187 63.200 0.024 0.000 1.109 151 S HN 1.863 nan 8.310 nan 0.000 0.458 152 F N 2.624 122.577 119.950 0.006 0.000 2.713 152 F HA 0.865 5.390 4.527 -0.004 0.000 0.311 152 F C -1.731 174.150 175.800 0.135 0.000 1.141 152 F CA -1.120 56.878 58.000 -0.003 0.000 0.939 152 F CB 0.825 39.786 39.000 -0.066 0.000 1.325 152 F HN 0.683 nan 8.300 nan 0.000 0.453 153 Y N 0.387 120.631 120.300 -0.093 0.000 2.615 153 Y HA 0.827 5.374 4.550 -0.006 0.000 0.341 153 Y C -1.708 174.234 175.900 0.070 0.000 1.089 153 Y CA -1.188 56.807 58.100 -0.175 0.000 1.049 153 Y CB 2.088 40.447 38.460 -0.168 0.000 1.296 153 Y HN 0.944 nan 8.280 nan 0.000 0.470 154 E N 2.014 122.256 120.200 0.071 0.000 2.349 154 E HA 0.523 4.868 4.350 -0.009 0.000 0.290 154 E C -2.136 174.441 176.600 -0.039 0.000 0.901 154 E CA -0.828 55.525 56.400 -0.080 0.000 0.800 154 E CB 1.857 31.584 29.700 0.046 0.000 1.303 154 E HN 1.036 nan 8.360 nan 0.000 0.397 155 V N 0.999 120.791 119.914 -0.204 0.000 2.630 155 V HA 0.877 4.992 4.120 -0.009 0.000 0.305 155 V C -0.508 175.422 176.094 -0.273 0.000 1.046 155 V CA -0.511 61.535 62.300 -0.424 0.000 0.934 155 V CB 1.827 33.017 31.823 -1.055 0.000 1.003 155 V HN 0.733 nan 8.190 nan 0.000 0.451 156 D N 1.348 121.728 120.400 -0.033 0.000 2.602 156 D HA 0.857 5.492 4.640 -0.009 0.000 0.236 156 D C -1.052 175.554 176.300 0.511 0.000 1.209 156 D CA 0.198 54.398 54.000 0.332 0.000 0.831 156 D CB 2.436 43.372 40.800 0.227 0.000 1.478 156 D HN 1.240 nan 8.370 nan 0.000 0.438 157 A N 1.900 125.025 122.820 0.507 0.000 2.540 157 A HA 0.415 4.730 4.320 -0.009 0.000 0.297 157 A C 0.796 178.445 177.584 0.108 0.000 1.056 157 A CA -0.558 51.685 52.037 0.342 0.000 0.700 157 A CB 0.572 19.828 19.000 0.428 0.000 1.280 157 A HN 0.541 nan 8.150 nan 0.000 0.398 158 I N 1.431 122.042 120.570 0.068 0.000 2.185 158 I HA -0.298 3.866 4.170 -0.009 0.000 0.246 158 I C 2.428 178.488 176.117 -0.094 0.000 1.088 158 I CA 2.407 63.697 61.300 -0.018 0.000 1.347 158 I CB 0.102 38.088 38.000 -0.023 0.000 1.041 158 I HN 0.774 nan 8.210 nan 0.000 0.415 159 S N 0.180 115.827 115.700 -0.087 0.000 2.605 159 S HA 0.184 4.649 4.470 -0.009 0.000 0.217 159 S C 1.094 175.557 174.600 -0.228 0.000 0.958 159 S CA -0.143 57.990 58.200 -0.112 0.000 0.919 159 S CB -0.686 62.474 63.200 -0.067 0.000 0.780 159 S HN 0.318 nan 8.310 nan 0.000 0.507 160 G N 1.824 110.314 108.800 -0.517 0.000 2.353 160 G HA2 0.158 4.113 3.960 -0.009 0.000 0.239 160 G HA3 0.158 4.113 3.960 -0.009 0.000 0.239 160 G C 0.873 175.044 174.900 -1.214 0.000 1.295 160 G CA -0.266 44.026 45.100 -1.347 0.000 0.884 160 G HN 0.678 nan 8.290 nan 0.000 0.537 161 W N 1.443 122.283 121.300 -0.766 0.000 2.468 161 W HA -0.040 4.616 4.660 -0.007 0.000 0.262 161 W C 1.174 177.590 176.519 -0.171 0.000 1.241 161 W CA 0.434 57.597 57.345 -0.303 0.000 1.232 161 W CB -0.689 28.723 29.460 -0.079 0.000 1.124 161 W HN 0.811 nan 8.180 nan 0.000 0.597 162 W N 1.570 122.635 121.300 -0.391 0.000 3.180 162 W HA 0.245 4.897 4.660 -0.013 0.000 0.254 162 W C 0.711 177.165 176.519 -0.108 0.000 1.318 162 W CA 0.116 57.278 57.345 -0.305 0.000 1.608 162 W CB -1.400 27.710 29.460 -0.582 0.000 1.124 162 W HN -0.292 nan 8.180 nan 0.000 0.694 163 N N 0.733 119.219 118.700 -0.357 0.000 2.238 163 N HA -0.027 4.708 4.740 -0.009 0.000 0.222 163 N C 1.509 176.968 175.510 -0.085 0.000 1.133 163 N CA 1.123 54.065 53.050 -0.180 0.000 0.854 163 N CB -0.005 38.316 38.487 -0.276 0.000 1.041 163 N HN 0.331 nan 8.380 nan 0.000 0.510 164 T N -3.470 111.060 114.554 -0.040 0.000 2.929 164 T HA -0.056 4.288 4.350 -0.009 0.000 0.271 164 T C 1.762 176.462 174.700 -0.001 0.000 1.085 164 T CA 1.206 63.297 62.100 -0.014 0.000 1.125 164 T CB -0.191 68.685 68.868 0.012 0.000 0.874 164 T HN 0.141 nan 8.240 nan 0.000 0.494 165 G N 0.680 109.487 108.800 0.012 0.000 3.042 165 G HA2 0.499 4.453 3.960 -0.009 0.000 0.212 165 G HA3 0.499 4.453 3.960 -0.009 0.000 0.212 165 G C 0.573 175.479 174.900 0.010 0.000 1.166 165 G CA -0.025 45.085 45.100 0.016 0.000 0.767 165 G HN 0.819 nan 8.290 nan 0.000 0.546 166 A N 0.546 123.368 122.820 0.004 0.000 2.524 166 A HA 0.580 4.894 4.320 -0.009 0.000 0.250 166 A C 1.756 179.340 177.584 0.000 0.000 1.078 166 A CA 0.562 52.601 52.037 0.003 0.000 0.761 166 A CB 0.515 19.513 19.000 -0.003 0.000 1.012 166 A HN 0.665 nan 8.150 nan 0.000 0.500 167 A N 2.842 125.663 122.820 0.002 0.000 1.877 167 A HA 0.224 4.539 4.320 -0.009 0.000 0.216 167 A C 1.423 179.007 177.584 -0.001 0.000 1.186 167 A CA 2.044 54.081 52.037 0.000 0.000 0.620 167 A CB -0.611 18.389 19.000 -0.000 0.000 0.822 167 A HN 1.566 nan 8.150 nan 0.000 0.443 168 T N -3.435 111.118 114.554 -0.002 0.000 2.883 168 T HA 0.561 4.905 4.350 -0.009 0.000 0.296 168 T C -0.703 173.995 174.700 -0.004 0.000 1.117 168 T CA -1.000 61.098 62.100 -0.003 0.000 1.006 168 T CB 1.679 70.545 68.868 -0.004 0.000 1.191 168 T HN 0.146 nan 8.240 nan 0.000 0.508 169 E N 0.292 120.489 120.200 -0.006 0.000 2.397 169 E HA 0.405 4.749 4.350 -0.009 0.000 0.254 169 E C 1.639 178.238 176.600 -0.002 0.000 1.231 169 E CA 0.058 56.455 56.400 -0.005 0.000 0.954 169 E CB 0.369 30.063 29.700 -0.010 0.000 1.024 169 E HN 0.854 nan 8.360 nan 0.000 0.481 170 A N 1.391 124.213 122.820 0.003 0.000 1.978 170 A HA -0.201 4.114 4.320 -0.009 0.000 0.220 170 A C 1.321 178.903 177.584 -0.002 0.000 1.170 170 A CA 2.073 54.113 52.037 0.005 0.000 0.636 170 A CB -0.466 18.542 19.000 0.014 0.000 0.810 170 A HN 0.639 nan 8.150 nan 0.000 0.448 171 D N -2.320 118.077 120.400 -0.005 0.000 2.340 171 D HA 0.231 4.866 4.640 -0.009 0.000 0.220 171 D C 1.171 177.466 176.300 -0.008 0.000 1.039 171 D CA 0.941 54.936 54.000 -0.008 0.000 0.866 171 D CB -0.267 40.526 40.800 -0.011 0.000 0.913 171 D HN 0.741 nan 8.370 nan 0.000 0.523 172 G N 1.158 109.954 108.800 -0.007 0.000 2.176 172 G HA2 -0.321 3.633 3.960 -0.009 0.000 0.253 172 G HA3 -0.321 3.633 3.960 -0.009 0.000 0.253 172 G C 0.455 175.351 174.900 -0.007 0.000 0.979 172 G CA 0.463 45.559 45.100 -0.007 0.000 0.641 172 G HN 0.738 nan 8.290 nan 0.000 0.530 173 S N 0.598 116.293 115.700 -0.008 0.000 2.614 173 S HA 0.684 5.149 4.470 -0.009 0.000 0.265 173 S C -2.061 172.535 174.600 -0.007 0.000 1.303 173 S CA -0.835 57.360 58.200 -0.008 0.000 1.000 173 S CB 1.874 65.067 63.200 -0.011 0.000 0.935 173 S HN 0.195 nan 8.310 nan 0.000 0.551 174 P HA 0.261 nan 4.420 nan 0.000 0.274 174 P C -0.688 176.612 177.300 -0.000 0.000 1.231 174 P CA -0.620 62.480 63.100 -0.001 0.000 0.790 174 P CB 0.294 31.995 31.700 0.001 0.000 0.951 175 N N 2.191 120.891 118.700 0.001 0.000 2.452 175 N HA 0.012 4.747 4.740 -0.009 0.000 0.266 175 N C 0.440 175.960 175.510 0.017 0.000 1.209 175 N CA 0.328 53.379 53.050 0.003 0.000 0.929 175 N CB 0.073 38.559 38.487 -0.001 0.000 1.063 175 N HN 0.254 nan 8.380 nan 0.000 0.472 176 R N 2.472 122.990 120.500 0.030 0.000 2.432 176 R HA 0.217 4.551 4.340 -0.009 0.000 0.260 176 R C 1.082 177.461 176.300 0.132 0.000 0.935 176 R CA 0.147 56.287 56.100 0.067 0.000 1.080 176 R CB 0.062 30.395 30.300 0.055 0.000 1.155 176 R HN 0.821 nan 8.270 nan 0.000 0.531 177 G N 0.968 109.817 108.800 0.080 0.000 2.562 177 G HA2 -0.381 3.574 3.960 -0.009 0.000 0.250 177 G HA3 -0.381 3.574 3.960 -0.009 0.000 0.250 177 G C -0.218 174.783 174.900 0.168 0.000 1.269 177 G CA 0.050 45.186 45.100 0.061 0.000 0.919 177 G HN 0.395 nan 8.290 nan 0.000 0.574 178 Y N -0.733 119.571 120.300 0.007 0.000 4.032 178 Y HA -0.225 4.319 4.550 -0.010 0.000 0.230 178 Y C 1.950 177.855 175.900 0.010 0.000 1.202 178 Y CA 1.670 59.781 58.100 0.019 0.000 1.878 178 Y CB -1.565 36.900 38.460 0.007 0.000 1.586 178 Y HN 0.594 nan 8.280 nan 0.000 0.673 179 K N -0.279 120.159 120.400 0.062 0.000 2.244 179 K HA 0.226 4.540 4.320 -0.009 0.000 0.200 179 K C 0.956 177.579 176.600 0.038 0.000 1.052 179 K CA 0.700 57.004 56.287 0.029 0.000 0.980 179 K CB 0.501 32.978 32.500 -0.038 0.000 0.838 179 K HN 0.145 nan 8.250 nan 0.000 0.481 180 V N 2.680 122.581 119.914 -0.022 0.000 2.655 180 V HA 0.068 4.182 4.120 -0.009 0.000 0.300 180 V C -0.334 175.619 176.094 -0.235 0.000 1.044 180 V CA -0.368 61.860 62.300 -0.120 0.000 1.095 180 V CB 0.317 31.998 31.823 -0.236 0.000 0.952 180 V HN 0.156 nan 8.190 nan 0.000 0.485 181 R N 5.611 125.974 120.500 -0.227 0.000 2.298 181 R HA 0.373 4.708 4.340 -0.009 0.000 0.310 181 R C -0.245 175.830 176.300 -0.375 0.000 1.068 181 R CA -0.388 55.572 56.100 -0.233 0.000 0.957 181 R CB 0.338 30.486 30.300 -0.253 0.000 1.003 181 R HN 0.831 nan 8.270 nan 0.000 0.454 182 H N 2.156 121.162 119.070 -0.106 0.000 2.483 182 H HA 0.205 4.756 4.556 -0.009 0.000 0.338 182 H C 0.114 175.343 175.328 -0.165 0.000 1.152 182 H CA -0.447 55.529 56.048 -0.121 0.000 1.264 182 H CB 1.199 30.901 29.762 -0.100 0.000 1.510 182 H HN 0.166 nan 8.280 nan 0.000 0.530 183 K N 0.547 120.933 120.400 -0.022 0.000 2.382 183 K HA 0.128 4.443 4.320 -0.009 0.000 0.275 183 K C 1.040 177.557 176.600 -0.140 0.000 1.009 183 K CA 0.668 56.895 56.287 -0.101 0.000 0.970 183 K CB 0.925 33.385 32.500 -0.067 0.000 0.934 183 K HN 1.025 nan 8.250 nan 0.000 0.479 184 G N 0.833 109.483 108.800 -0.250 0.000 2.232 184 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.226 184 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.226 184 G C 0.327 175.017 174.900 -0.349 0.000 0.996 184 G CA -0.194 44.756 45.100 -0.251 0.000 0.626 184 G HN 0.932 nan 8.290 nan 0.000 0.509 185 G N -1.206 107.315 108.800 -0.464 0.000 2.659 185 G HA2 0.583 4.538 3.960 -0.009 0.000 0.291 185 G HA3 0.583 4.538 3.960 -0.009 0.000 0.291 185 G C -0.181 174.402 174.900 -0.528 0.000 1.379 185 G CA -0.120 44.712 45.100 -0.447 0.000 1.254 185 G HN 0.297 nan 8.290 nan 0.000 0.590 186 Y N 1.071 121.073 120.300 -0.498 0.000 2.500 186 Y HA 0.267 4.811 4.550 -0.009 0.000 0.270 186 Y C 0.675 176.082 175.900 -0.822 0.000 1.134 186 Y CA -0.070 57.557 58.100 -0.787 0.000 1.293 186 Y CB 0.453 38.186 38.460 -1.212 0.000 1.063 186 Y HN 0.448 nan 8.280 nan 0.000 0.534 187 F N 1.348 121.368 119.950 0.115 0.000 2.597 187 F HA 0.402 4.924 4.527 -0.009 0.000 0.336 187 F C -2.336 173.491 175.800 0.045 0.000 1.432 187 F CA -3.158 54.883 58.000 0.069 0.000 1.120 187 F CB -0.661 38.366 39.000 0.046 0.000 1.253 187 F HN -0.159 nan 8.300 nan 0.000 0.546 188 P HA 0.209 nan 4.420 nan 0.000 0.272 188 P C 0.162 177.528 177.300 0.110 0.000 1.230 188 P CA -0.159 63.005 63.100 0.107 0.000 0.788 188 P CB 1.470 33.227 31.700 0.095 0.000 0.949 189 V N -1.429 118.532 119.914 0.078 0.000 3.264 189 V HA 0.546 4.661 4.120 -0.009 0.000 0.304 189 V C 0.561 176.678 176.094 0.037 0.000 1.086 189 V CA -0.880 61.453 62.300 0.055 0.000 1.090 189 V CB -0.611 31.232 31.823 0.034 0.000 1.112 189 V HN 0.783 nan 8.190 nan 0.000 0.472 190 A N 2.240 125.064 122.820 0.006 0.000 2.520 190 A HA 0.438 4.753 4.320 -0.009 0.000 0.235 190 A C -0.985 176.540 177.584 -0.098 0.000 1.065 190 A CA -0.260 51.750 52.037 -0.044 0.000 0.764 190 A CB -0.735 18.233 19.000 -0.054 0.000 1.002 190 A HN 0.934 nan 8.150 nan 0.000 0.502 191 P HA 0.054 nan 4.420 nan 0.000 0.249 191 P C 0.536 177.762 177.300 -0.122 0.000 1.229 191 P CA 0.464 63.391 63.100 -0.287 0.000 0.788 191 P CB 0.010 31.331 31.700 -0.631 0.000 1.072 192 N N -0.075 118.650 118.700 0.041 0.000 2.166 192 N HA -0.121 4.613 4.740 -0.009 0.000 0.186 192 N C 0.694 176.270 175.510 0.111 0.000 1.019 192 N CA 0.954 54.109 53.050 0.175 0.000 0.856 192 N CB -0.413 38.199 38.487 0.207 0.000 0.993 192 N HN 0.094 nan 8.380 nan 0.000 0.426 193 D N 0.614 121.060 120.400 0.077 0.000 2.336 193 D HA 0.072 4.706 4.640 -0.009 0.000 0.249 193 D C -0.158 176.156 176.300 0.022 0.000 1.213 193 D CA 0.227 54.281 54.000 0.091 0.000 0.870 193 D CB 0.659 41.513 40.800 0.091 0.000 1.076 193 D HN 0.173 nan 8.370 nan 0.000 0.483 194 Q N 2.718 122.506 119.800 -0.018 0.000 2.219 194 Q HA 0.058 4.393 4.340 -0.009 0.000 0.209 194 Q C -0.159 175.558 176.000 -0.471 0.000 0.854 194 Q CA 0.004 55.654 55.803 -0.254 0.000 0.960 194 Q CB 0.584 29.121 28.738 -0.335 0.000 1.116 194 Q HN 0.587 nan 8.270 nan 0.000 0.500 195 Y N -1.918 118.387 120.300 0.008 0.000 2.682 195 Y HA 0.103 4.648 4.550 -0.009 0.000 0.251 195 Y C 1.445 177.355 175.900 0.016 0.000 1.172 195 Y CA -0.315 57.792 58.100 0.011 0.000 1.186 195 Y CB 0.604 39.069 38.460 0.007 0.000 1.216 195 Y HN -0.111 nan 8.280 nan 0.000 0.540 196 V N 0.135 120.112 119.914 0.104 0.000 2.231 196 V HA -0.341 3.774 4.120 -0.009 0.000 0.248 196 V C 1.820 177.957 176.094 0.072 0.000 1.054 196 V CA 2.424 64.771 62.300 0.077 0.000 1.015 196 V CB -0.232 31.614 31.823 0.039 0.000 0.638 196 V HN 0.381 nan 8.190 nan 0.000 0.444 197 D N -0.328 120.101 120.400 0.049 0.000 2.117 197 D HA -0.145 4.490 4.640 -0.009 0.000 0.197 197 D C 1.971 178.312 176.300 0.067 0.000 0.987 197 D CA 1.239 55.266 54.000 0.045 0.000 0.829 197 D CB -0.318 40.495 40.800 0.022 0.000 0.961 197 D HN 0.345 nan 8.370 nan 0.000 0.460 198 L N 1.187 122.466 121.223 0.094 0.000 2.056 198 L HA -0.087 4.247 4.340 -0.009 0.000 0.207 198 L C 2.182 179.124 176.870 0.120 0.000 1.078 198 L CA 1.579 56.489 54.840 0.115 0.000 0.749 198 L CB -0.319 41.840 42.059 0.166 0.000 0.901 198 L HN -0.150 nan 8.230 nan 0.000 0.433 199 R N -0.369 120.213 120.500 0.136 0.000 2.091 199 R HA -0.163 4.171 4.340 -0.009 0.000 0.238 199 R C 1.894 178.256 176.300 0.102 0.000 1.136 199 R CA 1.582 57.760 56.100 0.129 0.000 0.959 199 R CB -0.518 29.852 30.300 0.117 0.000 0.856 199 R HN 0.450 nan 8.270 nan 0.000 0.437 200 D N 0.426 120.876 120.400 0.083 0.000 2.144 200 D HA -0.134 4.501 4.640 -0.009 0.000 0.199 200 D C 1.698 178.035 176.300 0.062 0.000 0.984 200 D CA 1.253 55.293 54.000 0.067 0.000 0.834 200 D CB -0.033 40.798 40.800 0.053 0.000 0.955 200 D HN 0.169 nan 8.370 nan 0.000 0.465 201 K N -0.230 120.209 120.400 0.065 0.000 2.097 201 K HA -0.042 4.272 4.320 -0.009 0.000 0.206 201 K C 2.230 178.868 176.600 0.063 0.000 1.049 201 K CA 0.872 57.197 56.287 0.062 0.000 0.933 201 K CB -0.052 32.489 32.500 0.070 0.000 0.717 201 K HN 0.145 nan 8.250 nan 0.000 0.442 202 M N 0.579 120.219 119.600 0.068 0.000 2.086 202 M HA -0.175 4.300 4.480 -0.009 0.000 0.261 202 M C 2.243 178.566 176.300 0.037 0.000 1.067 202 M CA 1.415 56.743 55.300 0.047 0.000 1.116 202 M CB -0.284 32.346 32.600 0.050 0.000 1.348 202 M HN 0.181 nan 8.290 nan 0.000 0.407 203 L N -0.160 121.100 121.223 0.062 0.000 1.989 203 L HA -0.244 4.091 4.340 -0.009 0.000 0.211 203 L C 2.405 179.300 176.870 0.042 0.000 1.071 203 L CA 1.731 56.607 54.840 0.060 0.000 0.749 203 L CB -0.534 41.570 42.059 0.074 0.000 0.890 203 L HN 0.347 nan 8.230 nan 0.000 0.431 204 T N -0.162 114.416 114.554 0.040 0.000 2.720 204 T HA -0.170 4.175 4.350 -0.009 0.000 0.268 204 T C 1.618 176.330 174.700 0.019 0.000 1.037 204 T CA 1.578 63.696 62.100 0.030 0.000 1.144 204 T CB -0.312 68.572 68.868 0.026 0.000 0.864 204 T HN 0.350 nan 8.240 nan 0.000 0.444 205 N N 1.137 119.846 118.700 0.014 0.000 2.166 205 N HA 0.039 4.773 4.740 -0.009 0.000 0.186 205 N C 1.856 177.379 175.510 0.020 0.000 1.019 205 N CA 0.722 53.768 53.050 -0.007 0.000 0.856 205 N CB -0.519 37.968 38.487 -0.000 0.000 0.993 205 N HN 0.356 nan 8.380 nan 0.000 0.426 206 L N 0.606 121.830 121.223 0.001 0.000 1.994 206 L HA -0.097 4.238 4.340 -0.009 0.000 0.208 206 L C 2.164 179.135 176.870 0.169 0.000 1.071 206 L CA 0.944 55.773 54.840 -0.017 0.000 0.745 206 L CB -0.443 41.463 42.059 -0.256 0.000 0.892 206 L HN 0.076 nan 8.230 nan 0.000 0.431 207 I N 0.169 120.797 120.570 0.097 0.000 2.151 207 I HA -0.327 3.837 4.170 -0.009 0.000 0.243 207 I C 2.065 178.224 176.117 0.071 0.000 1.080 207 I CA 1.285 62.641 61.300 0.093 0.000 1.339 207 I CB -0.491 37.545 38.000 0.059 0.000 1.039 207 I HN 0.361 nan 8.210 nan 0.000 0.409 208 N N 0.124 118.851 118.700 0.045 0.000 2.364 208 N HA -0.108 4.627 4.740 -0.009 0.000 0.183 208 N C 1.505 177.025 175.510 0.017 0.000 1.022 208 N CA 0.906 53.965 53.050 0.014 0.000 0.883 208 N CB -0.174 38.305 38.487 -0.014 0.000 0.965 208 N HN 0.140 nan 8.380 nan 0.000 0.438 209 S N -0.939 114.806 115.700 0.075 0.000 2.614 209 S HA 0.319 4.784 4.470 -0.009 0.000 0.230 209 S C 1.154 175.757 174.600 0.004 0.000 0.952 209 S CA 0.282 58.529 58.200 0.078 0.000 0.949 209 S CB -0.073 63.249 63.200 0.204 0.000 0.786 209 S HN 0.556 nan 8.310 nan 0.000 0.478 210 G N 0.929 109.720 108.800 -0.015 0.000 2.176 210 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.253 210 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.253 210 G C 0.029 174.808 174.900 -0.201 0.000 0.979 210 G CA -0.393 44.633 45.100 -0.122 0.000 0.641 210 G HN 0.465 nan 8.290 nan 0.000 0.530 211 F N 0.431 120.306 119.950 -0.125 0.000 2.529 211 F HA 0.522 5.044 4.527 -0.008 0.000 0.365 211 F C 1.222 176.954 175.800 -0.114 0.000 1.102 211 F CA -0.073 57.825 58.000 -0.170 0.000 1.271 211 F CB 0.599 39.464 39.000 -0.224 0.000 1.120 211 F HN -0.019 nan 8.300 nan 0.000 0.579 212 I N 4.893 125.475 120.570 0.020 0.000 2.312 212 I HA 0.200 4.365 4.170 -0.009 0.000 0.290 212 I C -0.840 175.245 176.117 -0.052 0.000 1.008 212 I CA -0.231 61.055 61.300 -0.024 0.000 1.226 212 I CB 0.774 38.724 38.000 -0.083 0.000 1.371 212 I HN 0.232 nan 8.210 nan 0.000 0.468 213 L N 7.281 128.517 121.223 0.022 0.000 2.316 213 L HA 0.548 4.882 4.340 -0.009 0.000 0.280 213 L C -0.054 176.934 176.870 0.197 0.000 1.006 213 L CA -0.087 54.802 54.840 0.082 0.000 0.836 213 L CB 1.267 43.383 42.059 0.095 0.000 1.221 213 L HN 0.728 nan 8.230 nan 0.000 0.418 214 E N 1.773 122.238 120.200 0.441 0.000 2.489 214 E HA 0.333 4.678 4.350 -0.009 0.000 0.201 214 E C -0.578 176.044 176.600 0.037 0.000 0.752 214 E CA -1.002 55.509 56.400 0.185 0.000 0.948 214 E CB 1.512 31.282 29.700 0.117 0.000 1.871 214 E HN 0.267 nan 8.360 nan 0.000 0.383 215 K N 0.559 120.923 120.400 -0.060 0.000 2.491 215 K HA -0.013 4.302 4.320 -0.009 0.000 0.279 215 K C 0.349 176.756 176.600 -0.322 0.000 1.026 215 K CA 1.418 57.629 56.287 -0.127 0.000 1.070 215 K CB -0.041 32.407 32.500 -0.087 0.000 0.887 215 K HN 0.745 nan 8.250 nan 0.000 0.481 216 G N 3.237 111.890 108.800 -0.246 0.000 2.157 216 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.248 216 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.248 216 G C -0.455 174.156 174.900 -0.482 0.000 0.979 216 G CA 0.212 45.129 45.100 -0.305 0.000 0.650 216 G HN 0.829 nan 8.290 nan 0.000 0.529 217 H N 0.631 119.598 119.070 -0.172 0.000 2.457 217 H HA 0.750 5.301 4.556 -0.009 0.000 0.335 217 H C 0.499 175.704 175.328 -0.205 0.000 1.115 217 H CA -0.311 55.560 56.048 -0.296 0.000 1.219 217 H CB 1.077 30.768 29.762 -0.118 0.000 1.471 217 H HN 0.634 nan 8.280 nan 0.000 0.491 218 H N 0.471 119.615 119.070 0.123 0.000 2.990 218 H HA 0.333 4.884 4.556 -0.009 0.000 0.336 218 H C -1.187 174.167 175.328 0.044 0.000 1.306 218 H CA -1.077 55.002 56.048 0.052 0.000 1.118 218 H CB 2.061 31.815 29.762 -0.012 0.000 1.856 218 H HN 0.569 nan 8.280 nan 0.000 0.538 219 E N 1.910 122.236 120.200 0.210 0.000 2.133 219 E HA 0.451 4.795 4.350 -0.009 0.000 0.274 219 E C -1.328 175.295 176.600 0.038 0.000 0.930 219 E CA -0.777 55.701 56.400 0.131 0.000 0.770 219 E CB 1.683 31.445 29.700 0.104 0.000 1.104 219 E HN 0.418 nan 8.360 nan 0.000 0.403 220 V N 2.350 122.257 119.914 -0.012 0.000 2.735 220 V HA 0.773 4.888 4.120 -0.009 0.000 0.310 220 V C 0.264 176.300 176.094 -0.097 0.000 1.061 220 V CA -0.816 61.393 62.300 -0.152 0.000 0.913 220 V CB 1.881 33.508 31.823 -0.327 0.000 1.005 220 V HN 0.738 nan 8.190 nan 0.000 0.428 221 G N 0.782 109.571 108.800 -0.018 0.000 2.591 221 G HA2 0.614 4.569 3.960 -0.009 0.000 0.306 221 G HA3 0.614 4.569 3.960 -0.009 0.000 0.306 221 G C -1.160 173.869 174.900 0.214 0.000 1.334 221 G CA -0.597 44.519 45.100 0.027 0.000 0.981 221 G HN 0.798 nan 8.290 nan 0.000 0.491 222 S N 0.948 116.707 115.700 0.098 0.000 2.775 222 S HA 0.618 5.083 4.470 -0.009 0.000 0.277 222 S C 0.859 175.480 174.600 0.036 0.000 1.156 222 S CA 0.907 59.173 58.200 0.109 0.000 1.081 222 S CB 0.174 63.417 63.200 0.072 0.000 1.054 222 S HN 2.479 nan 8.310 nan 0.000 0.482 223 G N 4.354 113.220 108.800 0.111 0.000 2.611 223 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.301 223 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.301 223 G C 0.955 175.908 174.900 0.089 0.000 1.233 223 G CA 0.348 45.549 45.100 0.168 0.000 0.993 223 G HN 1.675 nan 8.290 nan 0.000 0.553 224 G N 0.267 109.081 108.800 0.024 0.000 2.920 224 G HA2 0.352 4.306 3.960 -0.009 0.000 0.208 224 G HA3 0.352 4.306 3.960 -0.009 0.000 0.208 224 G C 0.749 175.301 174.900 -0.580 0.000 1.159 224 G CA 1.300 46.165 45.100 -0.391 0.000 0.784 224 G HN 0.797 nan 8.290 nan 0.000 0.535 225 Q N 0.061 119.507 119.800 -0.589 0.000 2.230 225 Q HA 0.647 4.982 4.340 -0.009 0.000 0.248 225 Q C -0.618 174.959 176.000 -0.704 0.000 0.915 225 Q CA -0.455 54.776 55.803 -0.953 0.000 0.900 225 Q CB 1.443 29.562 28.738 -1.032 0.000 1.229 225 Q HN 0.175 nan 8.270 nan 0.000 0.439 226 A N 3.044 125.278 122.820 -0.976 0.000 2.609 226 A HA 0.664 4.979 4.320 -0.009 0.000 0.291 226 A C -1.705 175.318 177.584 -0.935 0.000 1.096 226 A CA -0.599 50.910 52.037 -0.880 0.000 0.684 226 A CB 2.134 20.625 19.000 -0.850 0.000 1.282 226 A HN 0.762 nan 8.150 nan 0.000 0.412 227 E N 0.463 120.441 120.200 -0.371 0.000 2.335 227 E HA 0.591 4.936 4.350 -0.009 0.000 0.280 227 E C -2.068 174.641 176.600 0.181 0.000 0.918 227 E CA -0.445 55.948 56.400 -0.012 0.000 0.765 227 E CB 1.621 31.310 29.700 -0.019 0.000 1.218 227 E HN 0.567 nan 8.360 nan 0.000 0.425 228 I N 4.566 125.372 120.570 0.393 0.000 2.439 228 I HA 0.274 4.439 4.170 -0.009 0.000 0.283 228 I C -0.247 175.980 176.117 0.183 0.000 1.023 228 I CA -0.976 60.510 61.300 0.311 0.000 1.100 228 I CB 1.239 39.462 38.000 0.370 0.000 1.238 228 I HN 0.421 nan 8.210 nan 0.000 0.445 229 N N 6.407 125.112 118.700 0.008 0.000 2.476 229 N HA 0.542 5.277 4.740 -0.009 0.000 0.275 229 N C -1.095 174.311 175.510 -0.174 0.000 1.190 229 N CA -0.270 52.645 53.050 -0.225 0.000 0.977 229 N CB 1.520 39.873 38.487 -0.223 0.000 1.200 229 N HN 0.523 nan 8.380 nan 0.000 0.515 230 Y N -3.763 116.386 120.300 -0.253 0.000 2.689 230 Y HA 0.345 4.890 4.550 -0.009 0.000 0.333 230 Y C -0.341 175.204 175.900 -0.592 0.000 1.208 230 Y CA -1.376 56.407 58.100 -0.529 0.000 1.055 230 Y CB 0.497 38.892 38.460 -0.107 0.000 1.304 230 Y HN 0.608 nan 8.280 nan 0.000 0.455 231 Q N 2.221 121.754 119.800 -0.444 0.000 2.300 231 Q HA 0.250 4.585 4.340 -0.009 0.000 0.280 231 Q C -0.328 175.606 176.000 -0.110 0.000 1.033 231 Q CA -0.494 55.139 55.803 -0.283 0.000 0.903 231 Q CB 0.340 28.888 28.738 -0.317 0.000 1.195 231 Q HN 0.582 nan 8.270 nan 0.000 0.386 232 F N 2.273 122.243 119.950 0.033 0.000 2.579 232 F HA 0.301 4.823 4.527 -0.009 0.000 0.311 232 F C 0.038 175.910 175.800 0.121 0.000 1.272 232 F CA -0.501 57.539 58.000 0.067 0.000 1.335 232 F CB 0.239 39.242 39.000 0.005 0.000 1.191 232 F HN 0.563 nan 8.300 nan 0.000 0.575 233 N N -1.539 117.450 118.700 0.481 0.000 2.927 233 N HA 0.229 4.964 4.740 -0.009 0.000 0.248 233 N C -1.606 174.234 175.510 0.551 0.000 1.443 233 N CA -0.177 53.118 53.050 0.409 0.000 0.870 233 N CB 2.003 40.646 38.487 0.260 0.000 1.444 233 N HN 0.921 nan 8.380 nan 0.000 0.519 234 S N 0.321 116.260 115.700 0.399 0.000 2.573 234 S HA 0.116 4.581 4.470 -0.009 0.000 0.277 234 S C 1.875 176.595 174.600 0.199 0.000 1.346 234 S CA -0.435 57.858 58.200 0.156 0.000 1.034 234 S CB 0.514 63.714 63.200 0.001 0.000 0.879 234 S HN 0.618 nan 8.310 nan 0.000 0.528 235 L N 1.254 122.583 121.223 0.177 0.000 1.976 235 L HA -0.216 4.119 4.340 -0.009 0.000 0.223 235 L C 2.494 179.452 176.870 0.146 0.000 1.081 235 L CA 2.289 57.219 54.840 0.150 0.000 0.784 235 L CB -0.570 41.532 42.059 0.071 0.000 0.896 235 L HN 0.833 nan 8.230 nan 0.000 0.438 236 L N -0.595 120.663 121.223 0.058 0.000 1.989 236 L HA -0.300 4.034 4.340 -0.009 0.000 0.211 236 L C 2.304 179.269 176.870 0.159 0.000 1.071 236 L CA 2.223 57.111 54.840 0.081 0.000 0.749 236 L CB -0.855 41.170 42.059 -0.056 0.000 0.890 236 L HN 0.380 nan 8.230 nan 0.000 0.431 237 H N -1.103 118.069 119.070 0.170 0.000 2.462 237 H HA 0.076 4.627 4.556 -0.009 0.000 0.292 237 H C 2.166 177.577 175.328 0.140 0.000 1.049 237 H CA 0.517 56.641 56.048 0.126 0.000 1.334 237 H CB 0.001 29.814 29.762 0.084 0.000 1.404 237 H HN 0.560 nan 8.280 nan 0.000 0.544 238 A N 1.218 124.235 122.820 0.328 0.000 1.902 238 A HA -0.149 4.166 4.320 -0.009 0.000 0.217 238 A C 2.518 180.341 177.584 0.399 0.000 1.181 238 A CA 1.468 53.739 52.037 0.390 0.000 0.623 238 A CB -0.873 18.386 19.000 0.432 0.000 0.818 238 A HN 0.461 nan 8.150 nan 0.000 0.443 239 A N -0.230 122.743 122.820 0.256 0.000 1.930 239 A HA -0.143 4.172 4.320 -0.009 0.000 0.217 239 A C 1.776 179.141 177.584 -0.366 0.000 1.175 239 A CA 1.663 53.531 52.037 -0.282 0.000 0.627 239 A CB -0.522 18.035 19.000 -0.737 0.000 0.815 239 A HN 0.478 nan 8.150 nan 0.000 0.443 240 D N 0.453 120.829 120.400 -0.040 0.000 2.123 240 D HA -0.154 4.481 4.640 -0.009 0.000 0.196 240 D C 1.242 177.563 176.300 0.036 0.000 0.992 240 D CA 1.536 55.579 54.000 0.072 0.000 0.833 240 D CB -0.372 40.533 40.800 0.176 0.000 0.954 240 D HN 0.364 nan 8.370 nan 0.000 0.455 241 D N 0.128 120.569 120.400 0.068 0.000 2.123 241 D HA -0.149 4.486 4.640 -0.009 0.000 0.196 241 D C 1.988 178.460 176.300 0.287 0.000 0.992 241 D CA 0.628 54.675 54.000 0.080 0.000 0.833 241 D CB -0.260 40.590 40.800 0.084 0.000 0.954 241 D HN 0.132 nan 8.370 nan 0.000 0.455 242 M N 0.779 120.530 119.600 0.252 0.000 2.117 242 M HA -0.145 4.330 4.480 -0.009 0.000 0.262 242 M C 1.765 178.148 176.300 0.140 0.000 1.065 242 M CA 1.465 56.916 55.300 0.250 0.000 1.114 242 M CB -0.342 32.331 32.600 0.121 0.000 1.361 242 M HN -0.169 nan 8.290 nan 0.000 0.408 243 Q N -0.286 119.516 119.800 0.004 0.000 2.084 243 Q HA -0.145 4.189 4.340 -0.009 0.000 0.202 243 Q C 2.204 178.254 176.000 0.083 0.000 0.978 243 Q CA 1.554 57.350 55.803 -0.012 0.000 0.844 243 Q CB -1.020 27.700 28.738 -0.031 0.000 0.898 243 Q HN 0.528 nan 8.270 nan 0.000 0.426 244 L N -0.019 121.300 121.223 0.159 0.000 2.056 244 L HA -0.163 4.171 4.340 -0.009 0.000 0.207 244 L C 2.284 179.359 176.870 0.342 0.000 1.078 244 L CA 1.585 56.580 54.840 0.259 0.000 0.749 244 L CB -0.929 41.278 42.059 0.247 0.000 0.901 244 L HN 0.151 nan 8.230 nan 0.000 0.433 245 Y N 0.768 121.189 120.300 0.202 0.000 2.081 245 Y HA -0.341 4.204 4.550 -0.008 0.000 0.280 245 Y C 2.451 178.325 175.900 -0.044 0.000 1.163 245 Y CA 2.460 60.530 58.100 -0.050 0.000 1.135 245 Y CB -0.284 38.191 38.460 0.025 0.000 0.970 245 Y HN 0.192 nan 8.280 nan 0.000 0.498 246 K N -1.253 119.078 120.400 -0.114 0.000 2.057 246 K HA -0.244 4.071 4.320 -0.009 0.000 0.207 246 K C 2.037 178.522 176.600 -0.191 0.000 1.049 246 K CA 1.718 57.760 56.287 -0.408 0.000 0.931 246 K CB -0.680 31.449 32.500 -0.617 0.000 0.714 246 K HN 0.436 nan 8.250 nan 0.000 0.440 247 Y N 1.613 121.814 120.300 -0.165 0.000 2.165 247 Y HA -0.209 4.336 4.550 -0.008 0.000 0.286 247 Y C 1.818 177.661 175.900 -0.096 0.000 1.155 247 Y CA 1.401 59.428 58.100 -0.121 0.000 1.164 247 Y CB -0.126 38.303 38.460 -0.050 0.000 0.978 247 Y HN -0.048 nan 8.280 nan 0.000 0.513 248 I N -0.685 119.872 120.570 -0.022 0.000 2.353 248 I HA -0.285 3.880 4.170 -0.009 0.000 0.248 248 I C 1.999 178.008 176.117 -0.181 0.000 1.119 248 I CA 0.566 61.877 61.300 0.018 0.000 1.417 248 I CB -0.293 37.779 38.000 0.119 0.000 1.078 248 I HN 0.229 nan 8.210 nan 0.000 0.421 249 I N 1.061 121.417 120.570 -0.357 0.000 2.142 249 I HA -0.260 3.905 4.170 -0.009 0.000 0.240 249 I C 2.417 178.311 176.117 -0.372 0.000 1.078 249 I CA 1.702 62.707 61.300 -0.490 0.000 1.343 249 I CB -1.214 36.231 38.000 -0.926 0.000 1.046 249 I HN 0.223 nan 8.210 nan 0.000 0.405 250 K N 0.597 120.817 120.400 -0.301 0.000 2.063 250 K HA -0.148 4.167 4.320 -0.009 0.000 0.208 250 K C 1.796 178.219 176.600 -0.295 0.000 1.048 250 K CA 1.343 57.501 56.287 -0.215 0.000 0.928 250 K CB -0.138 32.259 32.500 -0.171 0.000 0.713 250 K HN 0.377 nan 8.250 nan 0.000 0.442 251 N N -0.068 118.256 118.700 -0.626 0.000 2.376 251 N HA -0.043 4.692 4.740 -0.009 0.000 0.177 251 N C 1.536 176.592 175.510 -0.757 0.000 1.024 251 N CA 0.989 53.473 53.050 -0.944 0.000 0.893 251 N CB 0.105 37.457 38.487 -1.892 0.000 0.980 251 N HN 0.156 nan 8.380 nan 0.000 0.439 252 T N 1.320 115.621 114.554 -0.421 0.000 2.746 252 T HA -0.056 4.289 4.350 -0.009 0.000 0.267 252 T C 2.109 176.804 174.700 -0.008 0.000 1.039 252 T CA 1.256 63.353 62.100 -0.005 0.000 1.142 252 T CB -0.193 68.729 68.868 0.089 0.000 0.866 252 T HN 0.276 nan 8.240 nan 0.000 0.444 253 A N 1.304 124.101 122.820 -0.038 0.000 1.883 253 A HA -0.130 4.185 4.320 -0.009 0.000 0.217 253 A C 2.175 179.794 177.584 0.058 0.000 1.186 253 A CA 1.310 53.364 52.037 0.028 0.000 0.624 253 A CB -1.108 17.913 19.000 0.036 0.000 0.822 253 A HN 0.712 nan 8.150 nan 0.000 0.444 254 W N 0.592 121.805 121.300 -0.144 0.000 2.358 254 W HA -0.175 4.481 4.660 -0.007 0.000 0.303 254 W C 2.088 178.559 176.519 -0.080 0.000 1.208 254 W CA 1.956 59.231 57.345 -0.117 0.000 1.274 254 W CB -0.327 29.023 29.460 -0.183 0.000 1.138 254 W HN 0.493 nan 8.180 nan 0.000 0.515 255 Q N -0.529 119.330 119.800 0.099 0.000 2.364 255 Q HA -0.130 4.204 4.340 -0.009 0.000 0.209 255 Q C 0.877 176.886 176.000 0.014 0.000 0.977 255 Q CA 0.842 56.688 55.803 0.071 0.000 0.885 255 Q CB -0.222 28.598 28.738 0.136 0.000 0.941 255 Q HN 0.299 nan 8.270 nan 0.000 0.464 256 N N -0.718 117.980 118.700 -0.003 0.000 2.321 256 N HA 0.091 4.825 4.740 -0.009 0.000 0.242 256 N C 0.198 175.680 175.510 -0.047 0.000 1.141 256 N CA 0.569 53.615 53.050 -0.006 0.000 0.864 256 N CB 1.464 39.970 38.487 0.031 0.000 1.100 256 N HN 0.262 nan 8.380 nan 0.000 0.510 257 G N 1.181 109.902 108.800 -0.131 0.000 2.160 257 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.251 257 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.251 257 G C 0.184 174.995 174.900 -0.148 0.000 1.008 257 G CA 0.471 45.463 45.100 -0.179 0.000 0.724 257 G HN 0.213 nan 8.290 nan 0.000 0.514 258 K N -0.926 119.406 120.400 -0.114 0.000 2.331 258 K HA 0.840 5.155 4.320 -0.009 0.000 0.238 258 K C -0.518 176.084 176.600 0.004 0.000 1.058 258 K CA -0.235 56.047 56.287 -0.008 0.000 0.871 258 K CB 1.744 34.297 32.500 0.089 0.000 1.292 258 K HN 0.285 nan 8.250 nan 0.000 0.470 259 T N -0.196 114.440 114.554 0.138 0.000 3.071 259 T HA 0.407 4.752 4.350 -0.009 0.000 0.311 259 T C -1.468 173.395 174.700 0.272 0.000 1.042 259 T CA -0.548 61.704 62.100 0.254 0.000 1.028 259 T CB 1.033 70.066 68.868 0.275 0.000 1.068 259 T HN 0.150 nan 8.240 nan 0.000 0.451 260 V N 3.924 123.978 119.914 0.233 0.000 2.630 260 V HA 0.802 4.917 4.120 -0.009 0.000 0.305 260 V C 0.440 176.667 176.094 0.221 0.000 1.046 260 V CA -0.517 61.882 62.300 0.165 0.000 0.934 260 V CB 1.986 33.807 31.823 -0.004 0.000 1.003 260 V HN 1.002 nan 8.190 nan 0.000 0.451 261 T N 3.221 117.914 114.554 0.231 0.000 2.861 261 T HA 0.520 4.865 4.350 -0.009 0.000 0.287 261 T C -0.229 174.568 174.700 0.162 0.000 1.003 261 T CA -0.261 61.991 62.100 0.254 0.000 0.977 261 T CB 0.742 69.788 68.868 0.298 0.000 0.996 261 T HN 0.377 nan 8.240 nan 0.000 0.448 262 F N 3.821 123.880 119.950 0.181 0.000 2.660 262 F HA 0.334 4.856 4.527 -0.008 0.000 0.302 262 F C 1.365 177.261 175.800 0.160 0.000 1.103 262 F CA -0.645 57.469 58.000 0.191 0.000 1.340 262 F CB 0.149 39.235 39.000 0.143 0.000 1.048 262 F HN 0.524 nan 8.300 nan 0.000 0.551 263 M N -0.035 119.722 119.600 0.261 0.000 2.252 263 M HA 0.193 4.667 4.480 -0.009 0.000 0.333 263 M C -1.967 174.423 176.300 0.151 0.000 1.111 263 M CA -1.283 54.113 55.300 0.161 0.000 1.140 263 M CB 0.266 32.908 32.600 0.071 0.000 1.538 263 M HN -0.225 nan 8.290 nan 0.000 0.448 264 P HA -0.070 nan 4.420 nan 0.000 0.218 264 P C -0.253 177.090 177.300 0.072 0.000 1.148 264 P CA 1.639 64.787 63.100 0.079 0.000 0.822 264 P CB 0.135 31.846 31.700 0.018 0.000 0.784 265 K N -1.170 119.253 120.400 0.037 0.000 2.950 265 K HA 0.206 4.521 4.320 -0.009 0.000 0.199 265 K C -2.279 174.299 176.600 -0.036 0.000 1.144 265 K CA -1.441 54.858 56.287 0.019 0.000 0.983 265 K CB 0.500 33.005 32.500 0.009 0.000 1.187 265 K HN -0.126 nan 8.250 nan 0.000 0.595 266 P HA -0.002 nan 4.420 nan 0.000 0.224 266 P C -0.265 176.972 177.300 -0.105 0.000 1.157 266 P CA 0.376 63.409 63.100 -0.112 0.000 0.799 266 P CB 0.704 32.391 31.700 -0.022 0.000 0.809 267 L N -0.032 121.134 121.223 -0.095 0.000 2.313 267 L HA 0.409 4.744 4.340 -0.009 0.000 0.283 267 L C -0.090 176.844 176.870 0.108 0.000 1.013 267 L CA -1.364 53.461 54.840 -0.025 0.000 0.816 267 L CB 1.461 43.491 42.059 -0.048 0.000 1.236 267 L HN -0.168 nan 8.230 nan 0.000 0.419 268 F N 2.884 122.839 119.950 0.008 0.000 2.438 268 F HA 0.511 5.032 4.527 -0.010 0.000 0.356 268 F C 1.082 176.948 175.800 0.111 0.000 1.099 268 F CA -0.016 58.006 58.000 0.038 0.000 1.185 268 F CB 0.951 39.971 39.000 0.034 0.000 1.115 268 F HN 0.690 nan 8.300 nan 0.000 0.526 269 G N 3.667 112.093 108.800 -0.623 0.000 2.160 269 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.244 269 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.244 269 G C -0.559 174.293 174.900 -0.081 0.000 1.022 269 G CA 0.236 45.043 45.100 -0.489 0.000 0.741 269 G HN 0.869 nan 8.290 nan 0.000 0.508 270 D N -1.096 119.318 120.400 0.023 0.000 2.579 270 D HA 0.389 5.024 4.640 -0.009 0.000 0.257 270 D C -0.032 176.331 176.300 0.105 0.000 1.176 270 D CA -0.773 53.312 54.000 0.140 0.000 0.914 270 D CB 1.066 42.090 40.800 0.373 0.000 1.431 270 D HN 0.012 nan 8.370 nan 0.000 0.454 271 N N -0.347 118.434 118.700 0.136 0.000 2.412 271 N HA 0.263 4.997 4.740 -0.009 0.000 0.254 271 N C 0.175 175.791 175.510 0.177 0.000 1.232 271 N CA 0.515 53.620 53.050 0.092 0.000 0.880 271 N CB 0.686 39.191 38.487 0.031 0.000 1.076 271 N HN 0.387 nan 8.380 nan 0.000 0.458 272 G N 1.105 109.958 108.800 0.089 0.000 2.616 272 G HA2 0.293 4.248 3.960 -0.009 0.000 0.268 272 G HA3 0.293 4.248 3.960 -0.009 0.000 0.268 272 G C -0.811 174.160 174.900 0.118 0.000 1.213 272 G CA -0.478 44.690 45.100 0.114 0.000 0.926 272 G HN 0.538 nan 8.290 nan 0.000 0.523 273 S N -0.662 115.115 115.700 0.129 0.000 2.438 273 S HA 0.646 5.110 4.470 -0.009 0.000 0.316 273 S C 0.503 175.138 174.600 0.059 0.000 1.084 273 S CA -0.324 57.924 58.200 0.080 0.000 1.107 273 S CB 1.317 64.596 63.200 0.132 0.000 0.981 273 S HN 0.950 nan 8.310 nan 0.000 0.466 274 G N 1.659 110.456 108.800 -0.004 0.000 2.597 274 G HA2 0.696 4.651 3.960 -0.009 0.000 0.317 274 G HA3 0.696 4.651 3.960 -0.009 0.000 0.317 274 G C -1.041 173.843 174.900 -0.026 0.000 1.230 274 G CA -0.744 44.344 45.100 -0.020 0.000 0.996 274 G HN 0.609 nan 8.290 nan 0.000 0.490 275 M N 1.505 121.119 119.600 0.024 0.000 2.035 275 M HA 0.332 4.807 4.480 -0.009 0.000 0.286 275 M C -1.121 175.264 176.300 0.141 0.000 0.907 275 M CA -0.512 54.840 55.300 0.087 0.000 0.935 275 M CB 0.559 33.275 32.600 0.193 0.000 1.557 275 M HN 0.700 nan 8.290 nan 0.000 0.426 276 H N 2.914 122.041 119.070 0.094 0.000 2.767 276 H HA 0.249 4.800 4.556 -0.009 0.000 0.316 276 H C -0.659 174.723 175.328 0.089 0.000 1.059 276 H CA -0.555 55.521 56.048 0.046 0.000 1.461 276 H CB 0.697 30.477 29.762 0.031 0.000 1.475 276 H HN 0.638 nan 8.280 nan 0.000 0.531 277 C N 5.248 124.659 119.300 0.186 0.000 2.264 277 C HA 0.183 4.638 4.460 -0.009 0.000 0.322 277 C C 0.267 175.267 174.990 0.017 0.000 1.210 277 C CA -0.877 58.253 59.018 0.187 0.000 1.539 277 C CB -0.742 27.196 27.740 0.329 0.000 2.167 277 C HN 0.823 nan 8.230 nan 0.000 0.463 278 H N 2.391 121.462 119.070 0.002 0.000 2.610 278 H HA 0.376 4.927 4.556 -0.009 0.000 0.336 278 H C -0.343 174.806 175.328 -0.299 0.000 1.087 278 H CA 0.271 56.258 56.048 -0.102 0.000 1.405 278 H CB 1.140 30.850 29.762 -0.086 0.000 1.460 278 H HN 0.654 nan 8.280 nan 0.000 0.538 279 Q N 1.335 120.963 119.800 -0.285 0.000 2.315 279 Q HA 0.411 4.745 4.340 -0.009 0.000 0.273 279 Q C -1.167 174.584 176.000 -0.415 0.000 1.053 279 Q CA -0.838 54.615 55.803 -0.583 0.000 0.817 279 Q CB 2.854 31.181 28.738 -0.685 0.000 1.326 279 Q HN 0.790 nan 8.270 nan 0.000 0.423 280 S N 1.286 116.789 115.700 -0.327 0.000 2.550 280 S HA 0.698 5.162 4.470 -0.009 0.000 0.270 280 S C -1.372 173.264 174.600 0.060 0.000 1.145 280 S CA -0.848 57.271 58.200 -0.135 0.000 0.852 280 S CB 0.962 64.204 63.200 0.070 0.000 1.119 280 S HN 0.494 nan 8.310 nan 0.000 0.465 281 L N 1.363 122.634 121.223 0.081 0.000 2.325 281 L HA 0.692 5.026 4.340 -0.009 0.000 0.278 281 L C -1.234 175.829 176.870 0.322 0.000 1.023 281 L CA -0.493 54.460 54.840 0.188 0.000 0.811 281 L CB 1.203 43.317 42.059 0.091 0.000 1.249 281 L HN 0.728 nan 8.230 nan 0.000 0.431 282 W N 2.094 123.418 121.300 0.040 0.000 2.936 282 W HA 0.598 5.253 4.660 -0.009 0.000 0.338 282 W C -0.429 176.118 176.519 0.046 0.000 1.121 282 W CA -0.681 56.711 57.345 0.079 0.000 1.209 282 W CB 1.809 31.393 29.460 0.207 0.000 1.420 282 W HN 0.200 nan 8.180 nan 0.000 0.516 283 K N 1.995 122.520 120.400 0.208 0.000 2.482 283 K HA 0.206 4.521 4.320 -0.009 0.000 0.251 283 K C -0.705 175.977 176.600 0.136 0.000 0.936 283 K CA -0.414 55.955 56.287 0.136 0.000 0.791 283 K CB 1.283 33.819 32.500 0.060 0.000 1.213 283 K HN 0.578 nan 8.250 nan 0.000 0.428 284 D N 3.060 123.539 120.400 0.131 0.000 2.686 284 D HA -0.198 4.436 4.640 -0.009 0.000 0.235 284 D C 0.590 176.986 176.300 0.159 0.000 1.160 284 D CA 1.738 55.807 54.000 0.115 0.000 0.645 284 D CB -1.042 39.800 40.800 0.070 0.000 1.039 284 D HN 1.100 nan 8.370 nan 0.000 0.423 285 G N -1.360 107.595 108.800 0.259 0.000 2.168 285 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.263 285 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.263 285 G C 0.333 175.503 174.900 0.450 0.000 0.977 285 G CA 0.807 46.120 45.100 0.355 0.000 0.659 285 G HN 1.234 nan 8.290 nan 0.000 0.533 286 A N 0.365 123.342 122.820 0.261 0.000 2.365 286 A HA 0.904 5.219 4.320 -0.009 0.000 0.318 286 A C -2.276 174.941 177.584 -0.612 0.000 1.091 286 A CA -1.488 50.480 52.037 -0.116 0.000 0.763 286 A CB 2.199 21.147 19.000 -0.086 0.000 1.248 286 A HN 0.137 nan 8.150 nan 0.000 0.442 287 P HA 0.258 nan 4.420 nan 0.000 0.274 287 P C -0.118 176.789 177.300 -0.655 0.000 1.231 287 P CA -0.033 62.121 63.100 -1.577 0.000 0.790 287 P CB 0.995 31.927 31.700 -1.281 0.000 0.951 288 L N 1.153 122.088 121.223 -0.480 0.000 2.858 288 L HA 0.192 4.527 4.340 -0.009 0.000 0.251 288 L C 1.845 178.623 176.870 -0.152 0.000 1.149 288 L CA 0.148 54.855 54.840 -0.222 0.000 0.955 288 L CB -0.073 41.910 42.059 -0.127 0.000 1.289 288 L HN 0.230 nan 8.230 nan 0.000 0.542 289 M N -0.965 118.536 119.600 -0.164 0.000 2.509 289 M HA 0.112 4.586 4.480 -0.009 0.000 0.250 289 M C 0.327 176.605 176.300 -0.037 0.000 1.132 289 M CA 0.491 55.730 55.300 -0.102 0.000 1.080 289 M CB -0.308 32.227 32.600 -0.108 0.000 1.408 289 M HN 0.012 nan 8.290 nan 0.000 0.484 290 Y N 1.529 121.732 120.300 -0.163 0.000 2.334 290 Y HA 0.403 4.948 4.550 -0.009 0.000 0.328 290 Y C -0.748 175.090 175.900 -0.105 0.000 1.130 290 Y CA -0.624 57.399 58.100 -0.128 0.000 1.163 290 Y CB 0.807 39.187 38.460 -0.134 0.000 1.207 290 Y HN 0.022 nan 8.280 nan 0.000 0.471 291 D N 3.931 123.804 120.400 -0.878 0.000 2.688 291 D HA 0.104 4.738 4.640 -0.009 0.000 0.210 291 D C -0.152 175.653 176.300 -0.825 0.000 1.333 291 D CA -0.294 53.298 54.000 -0.680 0.000 0.920 291 D CB 1.126 41.737 40.800 -0.316 0.000 1.554 291 D HN 0.800 nan 8.370 nan 0.000 0.579 292 E N 0.718 120.488 120.200 -0.717 0.000 2.160 292 E HA -0.186 4.158 4.350 -0.009 0.000 0.195 292 E C 1.717 178.182 176.600 -0.225 0.000 0.991 292 E CA 1.850 58.017 56.400 -0.389 0.000 0.810 292 E CB 0.054 29.684 29.700 -0.118 0.000 0.742 292 E HN 0.624 nan 8.360 nan 0.000 0.466 293 T N -1.105 113.336 114.554 -0.188 0.000 2.985 293 T HA 0.029 4.373 4.350 -0.009 0.000 0.266 293 T C 1.175 175.824 174.700 -0.086 0.000 1.076 293 T CA 0.435 62.471 62.100 -0.106 0.000 1.135 293 T CB -0.247 68.574 68.868 -0.079 0.000 0.890 293 T HN 0.137 nan 8.240 nan 0.000 0.480 294 G N 0.194 108.920 108.800 -0.122 0.000 2.539 294 G HA2 0.405 4.360 3.960 -0.009 0.000 0.258 294 G HA3 0.405 4.360 3.960 -0.009 0.000 0.258 294 G C -0.816 174.077 174.900 -0.012 0.000 1.202 294 G CA -0.905 44.161 45.100 -0.056 0.000 0.851 294 G HN 0.482 nan 8.290 nan 0.000 0.556 295 Y N 1.281 121.562 120.300 -0.031 0.000 2.717 295 Y HA 0.252 4.796 4.550 -0.009 0.000 0.330 295 Y C 1.079 176.988 175.900 0.015 0.000 1.217 295 Y CA 0.590 58.688 58.100 -0.003 0.000 1.506 295 Y CB 0.386 38.861 38.460 0.025 0.000 1.268 295 Y HN 1.388 nan 8.280 nan 0.000 0.561 296 A N 3.928 126.259 122.820 -0.816 0.000 2.826 296 A HA -0.142 4.173 4.320 -0.009 0.000 0.274 296 A C 1.600 179.036 177.584 -0.247 0.000 1.443 296 A CA 1.429 53.093 52.037 -0.621 0.000 0.833 296 A CB -2.377 16.150 19.000 -0.789 0.000 1.023 296 A HN 2.627 nan 8.150 nan 0.000 0.600 297 G N -2.774 105.900 108.800 -0.210 0.000 2.160 297 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.251 297 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.251 297 G C -0.038 174.719 174.900 -0.238 0.000 1.008 297 G CA 0.501 45.458 45.100 -0.237 0.000 0.724 297 G HN 1.484 nan 8.290 nan 0.000 0.514 298 L N 1.708 122.838 121.223 -0.155 0.000 2.275 298 L HA 0.558 4.892 4.340 -0.009 0.000 0.288 298 L C 1.359 178.147 176.870 -0.136 0.000 1.046 298 L CA -0.272 54.505 54.840 -0.106 0.000 0.805 298 L CB 1.552 43.597 42.059 -0.024 0.000 1.193 298 L HN 0.402 nan 8.230 nan 0.000 0.426 299 S N 0.577 116.192 115.700 -0.142 0.000 2.617 299 S HA 0.071 4.536 4.470 -0.009 0.000 0.259 299 S C 0.648 175.159 174.600 -0.148 0.000 1.301 299 S CA -0.565 57.552 58.200 -0.138 0.000 0.984 299 S CB 0.903 64.035 63.200 -0.113 0.000 0.954 299 S HN 0.611 nan 8.310 nan 0.000 0.572 300 D N 1.110 121.419 120.400 -0.152 0.000 2.149 300 D HA -0.049 4.585 4.640 -0.009 0.000 0.198 300 D C 2.045 178.189 176.300 -0.260 0.000 0.990 300 D CA 1.872 55.718 54.000 -0.258 0.000 0.839 300 D CB -1.032 39.688 40.800 -0.133 0.000 0.948 300 D HN 0.725 nan 8.370 nan 0.000 0.460 301 T N 0.531 115.044 114.554 -0.069 0.000 2.746 301 T HA -0.107 4.237 4.350 -0.009 0.000 0.267 301 T C 2.046 176.760 174.700 0.024 0.000 1.039 301 T CA 1.511 63.632 62.100 0.034 0.000 1.142 301 T CB -0.328 68.559 68.868 0.032 0.000 0.866 301 T HN 0.202 nan 8.240 nan 0.000 0.444 302 A N 1.750 124.535 122.820 -0.057 0.000 1.877 302 A HA -0.096 4.219 4.320 -0.009 0.000 0.216 302 A C 2.324 179.857 177.584 -0.084 0.000 1.186 302 A CA 1.811 53.803 52.037 -0.076 0.000 0.620 302 A CB -0.628 18.306 19.000 -0.110 0.000 0.822 302 A HN 0.426 nan 8.150 nan 0.000 0.443 303 R N -1.093 119.304 120.500 -0.171 0.000 2.081 303 R HA -0.184 4.151 4.340 -0.009 0.000 0.235 303 R C 1.979 178.183 176.300 -0.159 0.000 1.131 303 R CA 1.944 57.900 56.100 -0.240 0.000 0.960 303 R CB -0.448 29.695 30.300 -0.262 0.000 0.856 303 R HN 0.783 nan 8.270 nan 0.000 0.436 304 H N -1.907 117.147 119.070 -0.027 0.000 2.389 304 H HA -0.145 4.406 4.556 -0.009 0.000 0.299 304 H C 1.681 177.015 175.328 0.010 0.000 1.081 304 H CA 1.457 57.495 56.048 -0.016 0.000 1.345 304 H CB -0.095 29.665 29.762 -0.003 0.000 1.393 304 H HN 0.276 nan 8.280 nan 0.000 0.520 305 Y N 1.276 121.593 120.300 0.029 0.000 2.128 305 Y HA -0.265 4.280 4.550 -0.009 0.000 0.284 305 Y C 2.236 178.096 175.900 -0.066 0.000 1.154 305 Y CA 1.494 59.589 58.100 -0.009 0.000 1.149 305 Y CB -0.194 38.250 38.460 -0.027 0.000 0.976 305 Y HN 0.083 nan 8.280 nan 0.000 0.505 306 I N -0.246 120.397 120.570 0.121 0.000 2.208 306 I HA -0.336 3.829 4.170 -0.009 0.000 0.245 306 I C 2.687 178.759 176.117 -0.075 0.000 1.097 306 I CA 1.447 62.716 61.300 -0.053 0.000 1.363 306 I CB -1.087 36.712 38.000 -0.335 0.000 1.051 306 I HN 0.401 nan 8.210 nan 0.000 0.413 307 G N 0.605 109.370 108.800 -0.059 0.000 2.469 307 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.219 307 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.219 307 G C 1.700 176.577 174.900 -0.038 0.000 1.150 307 G CA 0.994 46.076 45.100 -0.030 0.000 0.763 307 G HN 0.515 nan 8.290 nan 0.000 0.561 308 G N 0.712 109.482 108.800 -0.050 0.000 2.421 308 G HA2 -0.127 3.827 3.960 -0.009 0.000 0.216 308 G HA3 -0.127 3.827 3.960 -0.009 0.000 0.216 308 G C 1.829 176.681 174.900 -0.081 0.000 1.171 308 G CA 0.749 45.817 45.100 -0.053 0.000 0.775 308 G HN 0.424 nan 8.290 nan 0.000 0.543 309 L N -0.149 120.995 121.223 -0.133 0.000 2.012 309 L HA -0.035 4.300 4.340 -0.009 0.000 0.210 309 L C 2.924 179.719 176.870 -0.125 0.000 1.073 309 L CA 0.772 55.491 54.840 -0.202 0.000 0.748 309 L CB -0.351 41.538 42.059 -0.284 0.000 0.891 309 L HN 0.195 nan 8.230 nan 0.000 0.431 310 L N -1.463 119.729 121.223 -0.050 0.000 2.109 310 L HA -0.202 4.132 4.340 -0.009 0.000 0.207 310 L C 2.637 179.503 176.870 -0.006 0.000 1.086 310 L CA 0.890 55.740 54.840 0.018 0.000 0.760 310 L CB -0.651 41.445 42.059 0.061 0.000 0.910 310 L HN 0.307 nan 8.230 nan 0.000 0.437 311 H N -0.562 118.405 119.070 -0.172 0.000 2.357 311 H HA -0.136 4.415 4.556 -0.009 0.000 0.301 311 H C 2.033 177.135 175.328 -0.376 0.000 1.082 311 H CA 1.680 57.550 56.048 -0.297 0.000 1.342 311 H CB 0.135 29.638 29.762 -0.432 0.000 1.389 311 H HN 0.252 nan 8.280 nan 0.000 0.511 312 H N -0.581 118.298 119.070 -0.319 0.000 2.539 312 H HA 0.306 4.856 4.556 -0.009 0.000 0.269 312 H C 2.124 177.346 175.328 -0.176 0.000 0.980 312 H CA 0.595 56.380 56.048 -0.438 0.000 1.152 312 H CB -0.045 29.227 29.762 -0.818 0.000 1.407 312 H HN 0.517 nan 8.280 nan 0.000 0.564 313 A N 2.288 125.113 122.820 0.008 0.000 1.915 313 A HA -0.164 4.150 4.320 -0.009 0.000 0.220 313 A C -0.137 177.547 177.584 0.168 0.000 1.198 313 A CA 1.591 53.713 52.037 0.141 0.000 0.647 313 A CB -1.347 17.766 19.000 0.188 0.000 0.825 313 A HN 0.294 nan 8.150 nan 0.000 0.456 314 P HA -0.140 nan 4.420 nan 0.000 0.218 314 P C 1.827 179.204 177.300 0.129 0.000 1.148 314 P CA 1.961 65.123 63.100 0.103 0.000 0.822 314 P CB -0.112 31.613 31.700 0.042 0.000 0.784 315 S N -1.586 114.203 115.700 0.148 0.000 2.456 315 S HA -0.005 4.460 4.470 -0.009 0.000 0.224 315 S C 1.824 176.575 174.600 0.252 0.000 1.035 315 S CA 0.162 58.481 58.200 0.198 0.000 0.940 315 S CB -1.391 61.968 63.200 0.266 0.000 0.799 315 S HN -0.037 nan 8.310 nan 0.000 0.508 316 L N 1.937 123.336 121.223 0.294 0.000 2.079 316 L HA 0.156 4.490 4.340 -0.009 0.000 0.210 316 L C 2.132 179.217 176.870 0.359 0.000 1.081 316 L CA 1.535 56.585 54.840 0.349 0.000 0.752 316 L CB -0.693 41.545 42.059 0.298 0.000 0.896 316 L HN 0.378 nan 8.230 nan 0.000 0.433 317 L N -0.766 120.652 121.223 0.326 0.000 2.353 317 L HA -0.132 4.202 4.340 -0.009 0.000 0.220 317 L C 2.513 179.556 176.870 0.288 0.000 1.133 317 L CA 0.802 55.841 54.840 0.333 0.000 0.798 317 L CB -1.090 41.183 42.059 0.357 0.000 0.922 317 L HN 0.381 nan 8.230 nan 0.000 0.445 318 A N -0.250 122.678 122.820 0.179 0.000 2.070 318 A HA -0.159 4.155 4.320 -0.009 0.000 0.220 318 A C 1.854 179.387 177.584 -0.086 0.000 1.159 318 A CA 1.523 53.583 52.037 0.039 0.000 0.656 318 A CB -0.409 18.512 19.000 -0.132 0.000 0.800 318 A HN 0.404 nan 8.150 nan 0.000 0.453 319 F N -1.257 118.824 119.950 0.217 0.000 2.592 319 F HA 0.031 4.553 4.527 -0.009 0.000 0.280 319 F C 2.670 178.596 175.800 0.209 0.000 1.083 319 F CA 1.058 59.139 58.000 0.136 0.000 1.365 319 F CB -0.054 38.897 39.000 -0.082 0.000 1.100 319 F HN 0.232 nan 8.300 nan 0.000 0.633 320 T N -2.740 112.050 114.554 0.394 0.000 3.043 320 T HA 0.063 4.407 4.350 -0.009 0.000 0.263 320 T C 0.437 175.276 174.700 0.232 0.000 1.094 320 T CA 0.724 63.026 62.100 0.336 0.000 1.127 320 T CB -0.401 68.711 68.868 0.408 0.000 0.905 320 T HN 0.033 nan 8.240 nan 0.000 0.490 321 N N 1.937 120.770 118.700 0.222 0.000 2.703 321 N HA 0.314 5.048 4.740 -0.009 0.000 0.283 321 N C -2.605 173.027 175.510 0.204 0.000 1.851 321 N CA -1.206 51.909 53.050 0.108 0.000 0.826 321 N CB 1.924 40.380 38.487 -0.051 0.000 1.239 321 N HN 0.236 nan 8.380 nan 0.000 0.495 322 P HA 0.016 nan 4.420 nan 0.000 0.257 322 P C -0.236 177.184 177.300 0.201 0.000 1.281 322 P CA 0.495 63.768 63.100 0.287 0.000 0.826 322 P CB 0.128 32.079 31.700 0.419 0.000 1.237 323 T N -4.604 110.060 114.554 0.184 0.000 2.942 323 T HA 0.359 4.704 4.350 -0.009 0.000 0.289 323 T C 1.225 176.047 174.700 0.204 0.000 1.044 323 T CA -0.680 61.500 62.100 0.133 0.000 1.023 323 T CB 1.363 70.276 68.868 0.076 0.000 1.123 323 T HN -0.286 nan 8.240 nan 0.000 0.512 324 V N 1.665 121.657 119.914 0.131 0.000 2.332 324 V HA -0.183 3.932 4.120 -0.009 0.000 0.248 324 V C 2.876 179.068 176.094 0.163 0.000 1.055 324 V CA 2.222 64.614 62.300 0.153 0.000 1.038 324 V CB -1.041 30.813 31.823 0.051 0.000 0.651 324 V HN 1.021 nan 8.190 nan 0.000 0.450 325 N N 0.134 118.873 118.700 0.064 0.000 2.289 325 N HA -0.164 4.571 4.740 -0.009 0.000 0.184 325 N C 1.880 177.388 175.510 -0.004 0.000 1.016 325 N CA 1.459 54.519 53.050 0.016 0.000 0.872 325 N CB 0.034 38.501 38.487 -0.033 0.000 0.973 325 N HN 0.486 nan 8.380 nan 0.000 0.433 326 S N -0.060 115.612 115.700 -0.045 0.000 2.387 326 S HA -0.153 4.312 4.470 -0.009 0.000 0.230 326 S C 1.141 175.479 174.600 -0.435 0.000 1.035 326 S CA 1.128 59.166 58.200 -0.269 0.000 1.014 326 S CB -0.382 62.540 63.200 -0.463 0.000 0.836 326 S HN 0.498 nan 8.310 nan 0.000 0.466 327 Y N 0.793 121.118 120.300 0.041 0.000 2.529 327 Y HA 0.205 4.749 4.550 -0.009 0.000 0.290 327 Y C 1.916 177.838 175.900 0.038 0.000 1.177 327 Y CA 0.226 58.352 58.100 0.044 0.000 1.305 327 Y CB -0.040 38.447 38.460 0.044 0.000 1.047 327 Y HN 0.019 nan 8.280 nan 0.000 0.522 328 K N 0.023 120.465 120.400 0.070 0.000 2.365 328 K HA 0.012 4.327 4.320 -0.009 0.000 0.197 328 K C 2.074 178.671 176.600 -0.005 0.000 1.042 328 K CA 0.422 56.736 56.287 0.044 0.000 0.987 328 K CB 0.123 32.644 32.500 0.035 0.000 0.779 328 K HN 0.188 nan 8.250 nan 0.000 0.484 329 R N 0.048 120.526 120.500 -0.037 0.000 2.087 329 R HA 0.157 4.491 4.340 -0.009 0.000 0.216 329 R C 0.172 176.448 176.300 -0.040 0.000 1.114 329 R CA 0.375 56.443 56.100 -0.053 0.000 1.002 329 R CB 0.148 30.419 30.300 -0.048 0.000 0.903 329 R HN 0.044 nan 8.270 nan 0.000 0.445 330 L N 4.056 125.253 121.223 -0.043 0.000 2.416 330 L HA 0.178 4.513 4.340 -0.009 0.000 0.243 330 L C -0.619 176.326 176.870 0.124 0.000 1.373 330 L CA -0.561 54.297 54.840 0.029 0.000 1.227 330 L CB 0.494 42.548 42.059 -0.008 0.000 1.428 330 L HN 0.066 nan 8.230 nan 0.000 0.425 331 V N -0.978 119.014 119.914 0.130 0.000 2.394 331 V HA 0.322 4.437 4.120 -0.009 0.000 0.282 331 V C -1.623 174.680 176.094 0.348 0.000 1.031 331 V CA -2.006 60.428 62.300 0.224 0.000 0.881 331 V CB 1.114 33.041 31.823 0.173 0.000 0.982 331 V HN 0.205 nan 8.190 nan 0.000 0.451 332 P HA -0.065 nan 4.420 nan 0.000 0.228 332 P C 0.988 178.339 177.300 0.086 0.000 1.143 332 P CA 1.785 64.980 63.100 0.158 0.000 0.771 332 P CB -0.017 31.753 31.700 0.116 0.000 0.764 333 G N -3.469 105.358 108.800 0.045 0.000 4.683 333 G HA2 0.357 4.312 3.960 -0.009 0.000 0.273 333 G HA3 0.357 4.312 3.960 -0.009 0.000 0.273 333 G C -0.631 173.829 174.900 -0.733 0.000 1.065 333 G CA -0.107 44.774 45.100 -0.365 0.000 0.837 333 G HN 0.104 nan 8.290 nan 0.000 0.526 334 Y N -0.810 119.513 120.300 0.038 0.000 3.320 334 Y HA 0.357 4.902 4.550 -0.009 0.000 0.276 334 Y C 1.264 177.182 175.900 0.030 0.000 2.015 334 Y CA -0.959 57.160 58.100 0.032 0.000 0.982 334 Y CB 0.398 38.877 38.460 0.032 0.000 1.555 334 Y HN -0.023 nan 8.280 nan 0.000 0.545 335 E N 0.852 121.192 120.200 0.234 0.000 2.502 335 E HA 0.209 4.554 4.350 -0.009 0.000 0.194 335 E C 0.155 176.824 176.600 0.116 0.000 1.062 335 E CA 0.379 56.857 56.400 0.130 0.000 0.867 335 E CB -0.123 29.636 29.700 0.098 0.000 0.888 335 E HN 0.464 nan 8.360 nan 0.000 0.510 336 A N 4.223 127.134 122.820 0.153 0.000 2.573 336 A HA 0.003 4.317 4.320 -0.009 0.000 0.250 336 A C -1.824 175.812 177.584 0.087 0.000 1.049 336 A CA -0.726 51.380 52.037 0.116 0.000 0.767 336 A CB -0.304 18.789 19.000 0.154 0.000 0.965 336 A HN -0.043 nan 8.150 nan 0.000 0.514 337 P HA 0.038 nan 4.420 nan 0.000 0.245 337 P C 0.303 177.634 177.300 0.051 0.000 1.670 337 P CA 0.514 63.638 63.100 0.040 0.000 1.146 337 P CB -0.629 31.071 31.700 0.000 0.000 1.954 338 I N -2.771 117.848 120.570 0.082 0.000 4.227 338 I HA 0.276 4.441 4.170 -0.009 0.000 0.334 338 I C 0.144 176.326 176.117 0.108 0.000 1.341 338 I CA -0.372 60.990 61.300 0.103 0.000 1.123 338 I CB -0.130 37.940 38.000 0.117 0.000 1.097 338 I HN -0.173 nan 8.210 nan 0.000 0.399 339 N N 3.470 122.228 118.700 0.097 0.000 2.420 339 N HA 0.284 5.018 4.740 -0.009 0.000 0.262 339 N C -0.103 175.476 175.510 0.116 0.000 1.144 339 N CA 0.019 53.124 53.050 0.093 0.000 0.952 339 N CB 1.853 40.383 38.487 0.073 0.000 1.081 339 N HN 0.337 nan 8.380 nan 0.000 0.480 340 L N 2.944 124.236 121.223 0.116 0.000 2.697 340 L HA 0.068 4.403 4.340 -0.009 0.000 0.239 340 L C 0.267 177.216 176.870 0.132 0.000 1.430 340 L CA -0.312 54.609 54.840 0.134 0.000 1.193 340 L CB -0.846 41.281 42.059 0.112 0.000 1.516 340 L HN 0.253 nan 8.230 nan 0.000 0.439 341 V N -2.509 117.492 119.914 0.145 0.000 3.102 341 V HA 0.574 4.688 4.120 -0.009 0.000 0.312 341 V C -0.635 175.600 176.094 0.235 0.000 1.135 341 V CA -1.119 61.275 62.300 0.156 0.000 1.022 341 V CB 1.667 33.530 31.823 0.066 0.000 1.056 341 V HN 0.294 nan 8.190 nan 0.000 0.436 342 Y N 0.270 120.610 120.300 0.066 0.000 2.457 342 Y HA 0.917 5.461 4.550 -0.009 0.000 0.333 342 Y C 0.078 176.035 175.900 0.095 0.000 1.119 342 Y CA -0.227 57.926 58.100 0.089 0.000 1.143 342 Y CB 1.910 40.430 38.460 0.101 0.000 1.230 342 Y HN 0.991 nan 8.280 nan 0.000 0.469 343 S N 0.854 116.618 115.700 0.106 0.000 2.615 343 S HA 0.227 4.691 4.470 -0.009 0.000 0.269 343 S C -0.474 174.190 174.600 0.106 0.000 1.161 343 S CA -0.681 57.543 58.200 0.040 0.000 0.817 343 S CB 2.183 65.398 63.200 0.024 0.000 1.131 343 S HN 0.930 nan 8.310 nan 0.000 0.467 344 Q N -0.313 119.541 119.800 0.091 0.000 2.322 344 Q HA 0.387 4.722 4.340 -0.009 0.000 0.250 344 Q C 1.455 177.477 176.000 0.037 0.000 0.853 344 Q CA -0.012 55.823 55.803 0.054 0.000 0.951 344 Q CB 0.279 29.027 28.738 0.016 0.000 1.114 344 Q HN 0.648 nan 8.270 nan 0.000 0.523 345 R N -0.871 119.653 120.500 0.040 0.000 2.412 345 R HA 0.180 4.514 4.340 -0.009 0.000 0.212 345 R C 0.133 176.450 176.300 0.029 0.000 0.878 345 R CA -0.162 55.957 56.100 0.031 0.000 1.022 345 R CB 0.447 30.765 30.300 0.030 0.000 1.265 345 R HN -0.058 nan 8.270 nan 0.000 0.620 346 N N 2.735 121.452 118.700 0.028 0.000 2.399 346 N HA -0.018 4.717 4.740 -0.009 0.000 0.259 346 N C -0.303 175.223 175.510 0.026 0.000 1.160 346 N CA 0.284 53.350 53.050 0.026 0.000 0.946 346 N CB 0.634 39.134 38.487 0.022 0.000 1.156 346 N HN 0.044 nan 8.380 nan 0.000 0.489 347 R N 2.435 122.950 120.500 0.025 0.000 4.779 347 R HA 0.050 4.385 4.340 -0.009 0.000 0.217 347 R C 0.338 176.653 176.300 0.026 0.000 1.934 347 R CA 0.076 56.187 56.100 0.017 0.000 1.623 347 R CB -0.337 29.979 30.300 0.027 0.000 1.364 347 R HN 0.463 nan 8.270 nan 0.000 0.799 348 S N -1.487 114.231 115.700 0.030 0.000 2.760 348 S HA 0.254 4.719 4.470 -0.009 0.000 0.263 348 S C -0.425 174.206 174.600 0.051 0.000 1.007 348 S CA -0.061 58.165 58.200 0.044 0.000 1.358 348 S CB 0.584 63.812 63.200 0.047 0.000 1.228 348 S HN 0.364 nan 8.310 nan 0.000 0.684 349 A N 0.576 123.427 122.820 0.051 0.000 2.303 349 A HA 0.577 4.891 4.320 -0.009 0.000 0.317 349 A C 1.473 179.114 177.584 0.094 0.000 1.149 349 A CA -0.290 51.795 52.037 0.080 0.000 0.822 349 A CB 0.180 19.233 19.000 0.088 0.000 1.131 349 A HN 0.517 nan 8.150 nan 0.000 0.493 350 C N 0.881 120.271 119.300 0.149 0.000 2.398 350 C HA -0.030 4.425 4.460 -0.009 0.000 0.276 350 C C 1.131 176.304 174.990 0.303 0.000 1.222 350 C CA 0.817 59.968 59.018 0.221 0.000 1.746 350 C CB -0.936 27.038 27.740 0.391 0.000 2.039 350 C HN 0.530 nan 8.230 nan 0.000 0.470 351 V N 1.218 121.306 119.914 0.291 0.000 2.384 351 V HA 0.425 4.539 4.120 -0.009 0.000 0.287 351 V C -0.015 176.193 176.094 0.190 0.000 1.020 351 V CA -0.294 62.168 62.300 0.271 0.000 0.850 351 V CB 1.269 33.244 31.823 0.253 0.000 0.987 351 V HN 0.338 nan 8.190 nan 0.000 0.436 352 R N 4.278 124.840 120.500 0.103 0.000 2.637 352 R HA 0.620 4.954 4.340 -0.009 0.000 0.291 352 R C -1.324 175.012 176.300 0.061 0.000 0.963 352 R CA -0.845 55.296 56.100 0.069 0.000 0.901 352 R CB 1.681 31.974 30.300 -0.012 0.000 1.160 352 R HN 0.515 nan 8.270 nan 0.000 0.457 353 I N 5.844 126.465 120.570 0.085 0.000 2.337 353 I HA 0.276 4.441 4.170 -0.009 0.000 0.285 353 I C -2.077 174.059 176.117 0.032 0.000 1.041 353 I CA -2.974 58.362 61.300 0.059 0.000 1.199 353 I CB 0.769 38.816 38.000 0.078 0.000 1.370 353 I HN 0.344 nan 8.210 nan 0.000 0.470 354 P HA 0.166 nan 4.420 nan 0.000 0.268 354 P C -0.072 177.243 177.300 0.025 0.000 1.205 354 P CA -0.029 63.099 63.100 0.047 0.000 0.771 354 P CB 0.908 32.666 31.700 0.097 0.000 0.858 355 I N 2.771 123.351 120.570 0.018 0.000 2.379 355 I HA 0.078 4.243 4.170 -0.009 0.000 0.290 355 I C 1.347 177.465 176.117 0.003 0.000 1.063 355 I CA 0.390 61.692 61.300 0.003 0.000 1.351 355 I CB 0.273 38.272 38.000 -0.002 0.000 1.410 355 I HN 0.422 nan 8.210 nan 0.000 0.505 356 T N 1.109 115.661 114.554 -0.002 0.000 3.058 356 T HA 0.441 4.786 4.350 -0.009 0.000 0.278 356 T C 0.901 175.586 174.700 -0.025 0.000 0.974 356 T CA 0.010 62.102 62.100 -0.014 0.000 0.893 356 T CB 0.426 69.283 68.868 -0.019 0.000 1.138 356 T HN 0.914 nan 8.240 nan 0.000 0.529 357 G N 2.530 111.324 108.800 -0.009 0.000 2.550 357 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.277 357 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.277 357 G C 0.928 175.831 174.900 0.005 0.000 1.190 357 G CA 0.871 45.968 45.100 -0.005 0.000 0.971 357 G HN 1.363 nan 8.290 nan 0.000 0.559 358 S N -0.051 115.628 115.700 -0.034 0.000 2.557 358 S HA 0.258 4.723 4.470 -0.009 0.000 0.223 358 S C 0.648 175.045 174.600 -0.338 0.000 0.969 358 S CA 0.920 59.080 58.200 -0.067 0.000 0.927 358 S CB 0.212 63.426 63.200 0.023 0.000 0.806 358 S HN 1.040 nan 8.310 nan 0.000 0.489 359 N N 4.152 122.685 118.700 -0.279 0.000 2.406 359 N HA 0.195 4.929 4.740 -0.009 0.000 0.265 359 N C -1.269 173.941 175.510 -0.500 0.000 1.203 359 N CA -1.927 50.940 53.050 -0.305 0.000 0.945 359 N CB 1.064 39.457 38.487 -0.156 0.000 1.165 359 N HN 0.116 nan 8.380 nan 0.000 0.485 360 P HA -0.139 nan 4.420 nan 0.000 0.218 360 P C 0.540 177.644 177.300 -0.327 0.000 1.149 360 P CA 1.307 63.948 63.100 -0.765 0.000 0.817 360 P CB 0.385 31.773 31.700 -0.520 0.000 0.785 361 K N 0.149 120.439 120.400 -0.183 0.000 2.097 361 K HA -0.021 4.294 4.320 -0.009 0.000 0.206 361 K C 2.214 178.869 176.600 0.092 0.000 1.049 361 K CA 1.459 57.768 56.287 0.036 0.000 0.933 361 K CB -0.496 32.111 32.500 0.177 0.000 0.717 361 K HN 0.062 nan 8.250 nan 0.000 0.442 362 A N 1.581 124.388 122.820 -0.022 0.000 2.119 362 A HA -0.047 4.268 4.320 -0.009 0.000 0.216 362 A C 0.912 178.478 177.584 -0.030 0.000 1.152 362 A CA 0.283 52.304 52.037 -0.027 0.000 0.708 362 A CB -0.075 18.898 19.000 -0.045 0.000 0.805 362 A HN 0.014 nan 8.150 nan 0.000 0.460 363 K N 1.640 122.020 120.400 -0.033 0.000 2.447 363 K HA 0.186 4.500 4.320 -0.009 0.000 0.281 363 K C 0.327 176.917 176.600 -0.017 0.000 1.031 363 K CA 0.404 56.694 56.287 0.006 0.000 1.019 363 K CB -0.002 32.554 32.500 0.094 0.000 0.918 363 K HN 0.672 nan 8.250 nan 0.000 0.476 364 R N 2.353 122.837 120.500 -0.027 0.000 2.741 364 R HA 0.506 4.840 4.340 -0.009 0.000 0.274 364 R C -1.496 174.764 176.300 -0.066 0.000 1.029 364 R CA -1.142 54.917 56.100 -0.068 0.000 0.880 364 R CB 0.195 30.458 30.300 -0.062 0.000 1.264 364 R HN 0.305 nan 8.270 nan 0.000 0.465 365 L N -1.815 119.334 121.223 -0.123 0.000 2.346 365 L HA 0.648 4.983 4.340 -0.009 0.000 0.274 365 L C -0.461 176.346 176.870 -0.105 0.000 1.007 365 L CA -0.649 54.137 54.840 -0.089 0.000 0.818 365 L CB 1.945 43.944 42.059 -0.101 0.000 1.284 365 L HN 0.781 nan 8.230 nan 0.000 0.424 366 E N 2.259 122.396 120.200 -0.105 0.000 2.092 366 E HA 0.295 4.640 4.350 -0.009 0.000 0.271 366 E C -1.656 174.949 176.600 0.009 0.000 0.919 366 E CA -0.748 55.511 56.400 -0.234 0.000 0.760 366 E CB 0.905 30.341 29.700 -0.441 0.000 1.106 366 E HN 0.604 nan 8.360 nan 0.000 0.408 367 F N 4.659 124.557 119.950 -0.085 0.000 2.421 367 F HA 0.276 4.798 4.527 -0.008 0.000 0.358 367 F C 0.777 176.600 175.800 0.038 0.000 1.115 367 F CA -0.541 57.474 58.000 0.025 0.000 1.160 367 F CB 0.633 39.703 39.000 0.117 0.000 1.123 367 F HN 0.565 nan 8.300 nan 0.000 0.508 368 R N 1.880 122.258 120.500 -0.203 0.000 2.265 368 R HA 0.032 4.367 4.340 -0.009 0.000 0.194 368 R C 1.970 178.165 176.300 -0.176 0.000 0.931 368 R CA 0.710 56.700 56.100 -0.183 0.000 1.032 368 R CB 0.176 30.331 30.300 -0.242 0.000 0.980 368 R HN 0.557 nan 8.270 nan 0.000 0.497 369 S N 1.251 116.632 115.700 -0.532 0.000 2.382 369 S HA -0.003 4.462 4.470 -0.009 0.000 0.228 369 S C -1.791 172.666 174.600 -0.238 0.000 1.027 369 S CA 0.629 58.593 58.200 -0.395 0.000 0.991 369 S CB -0.776 62.120 63.200 -0.507 0.000 0.823 369 S HN 0.189 nan 8.310 nan 0.000 0.469 370 P HA 0.199 nan 4.420 nan 0.000 0.270 370 P C -0.518 176.810 177.300 0.046 0.000 1.227 370 P CA 0.048 63.145 63.100 -0.005 0.000 0.788 370 P CB 0.374 32.154 31.700 0.133 0.000 0.926 371 D N -2.233 118.217 120.400 0.083 0.000 2.714 371 D HA 0.324 4.959 4.640 -0.009 0.000 0.278 371 D C -0.260 176.133 176.300 0.155 0.000 1.102 371 D CA -0.659 53.402 54.000 0.102 0.000 1.108 371 D CB 0.089 40.926 40.800 0.060 0.000 1.444 371 D HN -0.018 nan 8.370 nan 0.000 0.568 372 S N -1.160 114.658 115.700 0.196 0.000 2.614 372 S HA 0.075 4.539 4.470 -0.009 0.000 0.230 372 S C 1.203 175.897 174.600 0.157 0.000 0.952 372 S CA 0.090 58.414 58.200 0.206 0.000 0.949 372 S CB -0.439 62.980 63.200 0.365 0.000 0.786 372 S HN 0.525 nan 8.310 nan 0.000 0.478 373 S N 0.502 116.291 115.700 0.148 0.000 2.603 373 S HA 0.269 4.733 4.470 -0.009 0.000 0.220 373 S C 1.104 175.782 174.600 0.130 0.000 0.967 373 S CA 0.267 58.546 58.200 0.132 0.000 0.920 373 S CB 0.224 63.490 63.200 0.111 0.000 0.773 373 S HN 0.465 nan 8.310 nan 0.000 0.529 374 G N 1.169 110.056 108.800 0.145 0.000 3.267 374 G HA2 0.390 4.345 3.960 -0.009 0.000 0.200 374 G HA3 0.390 4.345 3.960 -0.009 0.000 0.200 374 G C -0.943 174.049 174.900 0.154 0.000 1.603 374 G CA -0.488 44.733 45.100 0.201 0.000 0.753 374 G HN 0.351 nan 8.290 nan 0.000 0.755 375 N N 0.923 119.726 118.700 0.171 0.000 2.504 375 N HA 0.339 5.073 4.740 -0.009 0.000 0.280 375 N C -1.946 173.506 175.510 -0.096 0.000 1.052 375 N CA -1.749 51.355 53.050 0.089 0.000 0.887 375 N CB 2.850 41.468 38.487 0.218 0.000 1.323 375 N HN -0.049 nan 8.380 nan 0.000 0.509 376 P HA -0.088 nan 4.420 nan 0.000 0.219 376 P C 0.894 177.647 177.300 -0.911 0.000 1.150 376 P CA 1.111 63.702 63.100 -0.848 0.000 0.814 376 P CB 0.232 31.348 31.700 -0.973 0.000 0.787 377 Y N 0.313 120.374 120.300 -0.399 0.000 2.128 377 Y HA -0.152 4.393 4.550 -0.009 0.000 0.284 377 Y C 2.704 178.447 175.900 -0.262 0.000 1.154 377 Y CA 1.143 59.071 58.100 -0.287 0.000 1.149 377 Y CB -1.657 36.688 38.460 -0.191 0.000 0.976 377 Y HN -0.182 nan 8.280 nan 0.000 0.505 378 L N -1.038 120.145 121.223 -0.067 0.000 2.109 378 L HA -0.118 4.217 4.340 -0.009 0.000 0.207 378 L C 2.673 179.495 176.870 -0.080 0.000 1.086 378 L CA 0.881 55.631 54.840 -0.150 0.000 0.760 378 L CB -0.907 41.018 42.059 -0.223 0.000 0.910 378 L HN 0.222 nan 8.230 nan 0.000 0.437 379 A N 0.383 123.191 122.820 -0.020 0.000 1.877 379 A HA -0.186 4.129 4.320 -0.009 0.000 0.216 379 A C 2.045 179.784 177.584 0.259 0.000 1.186 379 A CA 1.428 53.553 52.037 0.148 0.000 0.620 379 A CB -0.651 18.449 19.000 0.168 0.000 0.822 379 A HN 0.263 nan 8.150 nan 0.000 0.443 380 F N 0.995 120.890 119.950 -0.092 0.000 2.134 380 F HA -0.095 4.427 4.527 -0.009 0.000 0.299 380 F C 2.848 178.481 175.800 -0.279 0.000 1.097 380 F CA 0.830 58.586 58.000 -0.407 0.000 1.264 380 F CB -1.396 37.092 39.000 -0.854 0.000 1.001 380 F HN 0.156 nan 8.300 nan 0.000 0.479 381 S N 0.490 116.212 115.700 0.037 0.000 2.359 381 S HA -0.232 4.233 4.470 -0.009 0.000 0.223 381 S C 2.401 177.111 174.600 0.184 0.000 1.039 381 S CA 1.394 59.644 58.200 0.083 0.000 1.042 381 S CB -0.875 62.315 63.200 -0.017 0.000 0.915 381 S HN 0.367 nan 8.310 nan 0.000 0.439 382 A N 1.200 124.103 122.820 0.138 0.000 1.933 382 A HA -0.069 4.245 4.320 -0.009 0.000 0.218 382 A C 2.169 179.841 177.584 0.148 0.000 1.175 382 A CA 1.536 53.563 52.037 -0.017 0.000 0.628 382 A CB -0.610 18.289 19.000 -0.168 0.000 0.814 382 A HN 0.476 nan 8.150 nan 0.000 0.444 383 M N -1.441 118.308 119.600 0.249 0.000 2.099 383 M HA -0.111 4.364 4.480 -0.009 0.000 0.262 383 M C 2.208 178.665 176.300 0.262 0.000 1.067 383 M CA 1.510 56.983 55.300 0.289 0.000 1.124 383 M CB -0.366 32.532 32.600 0.497 0.000 1.353 383 M HN 0.483 nan 8.290 nan 0.000 0.410 384 L N 0.548 122.004 121.223 0.389 0.000 2.012 384 L HA -0.219 4.116 4.340 -0.009 0.000 0.210 384 L C 2.288 179.237 176.870 0.133 0.000 1.073 384 L CA 1.851 56.897 54.840 0.343 0.000 0.748 384 L CB -0.458 41.847 42.059 0.411 0.000 0.891 384 L HN 0.258 nan 8.230 nan 0.000 0.431 385 M N -0.612 119.078 119.600 0.149 0.000 2.159 385 M HA -0.131 4.344 4.480 -0.009 0.000 0.263 385 M C 2.413 178.805 176.300 0.153 0.000 1.063 385 M CA 1.730 57.108 55.300 0.131 0.000 1.110 385 M CB -1.886 30.735 32.600 0.034 0.000 1.374 385 M HN 0.455 nan 8.290 nan 0.000 0.411 386 A N 0.291 123.182 122.820 0.119 0.000 1.873 386 A HA 0.034 4.348 4.320 -0.009 0.000 0.215 386 A C 2.483 179.943 177.584 -0.206 0.000 1.186 386 A CA 1.904 53.904 52.037 -0.063 0.000 0.616 386 A CB -1.443 17.505 19.000 -0.087 0.000 0.823 386 A HN 0.490 nan 8.150 nan 0.000 0.442 387 G N -0.127 108.352 108.800 -0.535 0.000 2.418 387 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.217 387 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.217 387 G C 1.552 176.154 174.900 -0.497 0.000 1.158 387 G CA 1.059 45.458 45.100 -1.169 0.000 0.771 387 G HN 0.421 nan 8.290 nan 0.000 0.545 388 L N 0.249 121.351 121.223 -0.202 0.000 2.046 388 L HA -0.057 4.278 4.340 -0.009 0.000 0.208 388 L C 2.518 179.420 176.870 0.052 0.000 1.077 388 L CA 1.565 56.420 54.840 0.024 0.000 0.747 388 L CB -0.430 41.734 42.059 0.176 0.000 0.896 388 L HN 0.235 nan 8.230 nan 0.000 0.432 389 D N 0.022 120.459 120.400 0.061 0.000 2.178 389 D HA -0.137 4.497 4.640 -0.009 0.000 0.201 389 D C 2.127 178.454 176.300 0.045 0.000 0.980 389 D CA 1.213 55.268 54.000 0.091 0.000 0.842 389 D CB 0.065 40.948 40.800 0.138 0.000 0.948 389 D HN 0.219 nan 8.370 nan 0.000 0.472 390 G N 0.047 108.846 108.800 -0.001 0.000 2.408 390 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.217 390 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.217 390 G C 1.672 176.563 174.900 -0.016 0.000 1.150 390 G CA 0.630 45.717 45.100 -0.022 0.000 0.776 390 G HN 0.328 nan 8.290 nan 0.000 0.542 391 I N 0.185 120.765 120.570 0.017 0.000 2.193 391 I HA -0.074 4.091 4.170 -0.009 0.000 0.240 391 I C 2.767 178.856 176.117 -0.047 0.000 1.084 391 I CA 0.993 62.314 61.300 0.035 0.000 1.365 391 I CB -0.156 37.903 38.000 0.098 0.000 1.064 391 I HN 0.014 nan 8.210 nan 0.000 0.410 392 K N 0.689 121.082 120.400 -0.012 0.000 2.074 392 K HA -0.162 4.153 4.320 -0.009 0.000 0.209 392 K C 1.177 177.741 176.600 -0.059 0.000 1.048 392 K CA 1.371 57.648 56.287 -0.017 0.000 0.926 392 K CB -0.263 32.256 32.500 0.031 0.000 0.713 392 K HN 0.366 nan 8.250 nan 0.000 0.444 393 N N 0.943 119.598 118.700 -0.075 0.000 2.268 393 N HA 0.024 4.759 4.740 -0.009 0.000 0.204 393 N C -0.683 174.708 175.510 -0.199 0.000 1.124 393 N CA 0.139 53.126 53.050 -0.106 0.000 0.838 393 N CB 0.643 39.087 38.487 -0.072 0.000 0.994 393 N HN 0.086 nan 8.380 nan 0.000 0.489 394 K N 0.841 121.038 120.400 -0.338 0.000 3.078 394 K HA -0.175 4.139 4.320 -0.009 0.000 0.261 394 K C -0.308 176.026 176.600 -0.443 0.000 0.947 394 K CA 0.409 56.248 56.287 -0.745 0.000 0.702 394 K CB -1.464 30.675 32.500 -0.602 0.000 1.318 394 K HN 0.370 nan 8.250 nan 0.000 0.473 395 I N 1.861 122.300 120.570 -0.219 0.000 2.668 395 I HA -0.056 4.108 4.170 -0.009 0.000 0.285 395 I C 0.973 177.114 176.117 0.041 0.000 1.168 395 I CA 0.347 61.581 61.300 -0.109 0.000 1.424 395 I CB 0.361 38.271 38.000 -0.149 0.000 1.377 395 I HN 0.074 nan 8.210 nan 0.000 0.560 396 E N 8.526 128.739 120.200 0.021 0.000 2.146 396 E HA 0.328 4.673 4.350 -0.009 0.000 0.282 396 E C -2.070 174.548 176.600 0.030 0.000 0.989 396 E CA -1.735 54.705 56.400 0.066 0.000 0.799 396 E CB 0.927 30.659 29.700 0.054 0.000 1.088 396 E HN 0.360 nan 8.360 nan 0.000 0.397 397 P HA 0.112 nan 4.420 nan 0.000 0.277 397 P C -0.157 177.212 177.300 0.115 0.000 1.240 397 P CA -0.412 62.730 63.100 0.070 0.000 0.798 397 P CB 1.002 32.726 31.700 0.040 0.000 0.979 398 Q N 0.111 119.978 119.800 0.111 0.000 2.469 398 Q HA 0.223 4.557 4.340 -0.009 0.000 0.279 398 Q C 0.419 176.470 176.000 0.085 0.000 1.097 398 Q CA -0.088 55.762 55.803 0.078 0.000 0.951 398 Q CB 0.112 28.886 28.738 0.061 0.000 1.297 398 Q HN 0.590 nan 8.270 nan 0.000 0.465 399 A N 3.510 126.327 122.820 -0.006 0.000 2.546 399 A HA 0.170 4.484 4.320 -0.009 0.000 0.243 399 A C -1.958 175.493 177.584 -0.222 0.000 1.063 399 A CA -1.048 50.925 52.037 -0.106 0.000 0.757 399 A CB -0.493 18.438 19.000 -0.115 0.000 0.991 399 A HN 0.435 nan 8.150 nan 0.000 0.503 400 P HA 0.231 nan 4.420 nan 0.000 0.269 400 P C -0.778 176.286 177.300 -0.392 0.000 1.215 400 P CA -0.041 62.623 63.100 -0.727 0.000 0.780 400 P CB 0.604 31.548 31.700 -1.260 0.000 0.898 401 V N 2.349 122.109 119.914 -0.258 0.000 2.376 401 V HA 0.148 4.262 4.120 -0.009 0.000 0.287 401 V C 0.437 176.486 176.094 -0.076 0.000 1.015 401 V CA -0.061 62.160 62.300 -0.131 0.000 0.834 401 V CB 1.309 33.088 31.823 -0.073 0.000 1.001 401 V HN 0.416 nan 8.190 nan 0.000 0.428 402 D N 2.199 122.569 120.400 -0.050 0.000 2.366 402 D HA 0.135 4.770 4.640 -0.009 0.000 0.205 402 D C 0.685 176.986 176.300 0.002 0.000 1.022 402 D CA 0.586 54.585 54.000 -0.001 0.000 0.868 402 D CB 0.565 41.384 40.800 0.032 0.000 0.953 402 D HN 0.484 nan 8.370 nan 0.000 0.514 403 K N 0.989 121.384 120.400 -0.009 0.000 2.098 403 K HA 0.202 4.516 4.320 -0.009 0.000 0.261 403 K C -0.078 176.522 176.600 0.000 0.000 0.987 403 K CA -0.789 55.497 56.287 -0.002 0.000 0.916 403 K CB 1.207 33.703 32.500 -0.007 0.000 1.039 403 K HN -0.166 nan 8.250 nan 0.000 0.455 414 A N 0.187 123.012 122.820 0.008 0.000 2.235 414 A HA 0.327 4.642 4.320 -0.009 0.000 0.208 414 A C 1.961 179.552 177.584 0.012 0.000 1.172 414 A CA 1.949 53.992 52.037 0.011 0.000 0.786 414 A CB -0.578 18.428 19.000 0.009 0.000 0.804 414 A HN 0.876 nan 8.150 nan 0.000 0.479 415 S N -0.392 115.314 115.700 0.010 0.000 2.387 415 S HA 0.055 4.519 4.470 -0.009 0.000 0.226 415 S C 0.703 175.312 174.600 0.015 0.000 1.026 415 S CA 0.372 58.577 58.200 0.009 0.000 0.972 415 S CB -0.347 62.855 63.200 0.003 0.000 0.814 415 S HN 0.486 nan 8.310 nan 0.000 0.477 416 I N 3.651 124.232 120.570 0.018 0.000 2.352 416 I HA 0.272 4.437 4.170 -0.009 0.000 0.290 416 I C -2.091 174.048 176.117 0.037 0.000 1.036 416 I CA -2.261 59.055 61.300 0.027 0.000 1.336 416 I CB 1.164 39.180 38.000 0.027 0.000 1.407 416 I HN 0.175 nan 8.210 nan 0.000 0.497 417 P HA 0.141 nan 4.420 nan 0.000 0.275 417 P C -1.172 176.166 177.300 0.063 0.000 1.228 417 P CA -0.409 62.721 63.100 0.049 0.000 0.786 417 P CB 0.768 32.498 31.700 0.049 0.000 0.927 418 Q N 0.343 120.182 119.800 0.065 0.000 2.248 418 Q HA 0.353 4.688 4.340 -0.009 0.000 0.263 418 Q C 0.145 176.202 176.000 0.094 0.000 1.007 418 Q CA -0.546 55.305 55.803 0.081 0.000 0.877 418 Q CB 1.297 30.081 28.738 0.077 0.000 1.315 418 Q HN 0.505 nan 8.270 nan 0.000 0.454 419 T N -1.061 113.566 114.554 0.121 0.000 2.918 419 T HA 0.347 4.692 4.350 -0.009 0.000 0.302 419 T C -2.249 172.531 174.700 0.133 0.000 1.045 419 T CA -1.322 60.864 62.100 0.145 0.000 1.114 419 T CB 0.062 69.044 68.868 0.189 0.000 0.965 419 T HN 0.214 nan 8.240 nan 0.000 0.540 420 P HA 0.150 nan 4.420 nan 0.000 0.269 420 P C 1.032 178.380 177.300 0.080 0.000 1.217 420 P CA -0.331 62.804 63.100 0.059 0.000 0.783 420 P CB 0.314 32.017 31.700 0.005 0.000 0.898 421 T N -3.329 111.240 114.554 0.026 0.000 3.054 421 T HA 0.162 4.507 4.350 -0.009 0.000 0.255 421 T C 0.337 175.013 174.700 -0.040 0.000 1.035 421 T CA 0.024 62.178 62.100 0.091 0.000 0.941 421 T CB -0.037 68.889 68.868 0.097 0.000 1.026 421 T HN 0.229 nan 8.240 nan 0.000 0.533 422 Q N 0.281 119.886 119.800 -0.325 0.000 2.397 422 Q HA 0.445 4.779 4.340 -0.009 0.000 0.275 422 Q C 0.381 175.888 176.000 -0.822 0.000 1.090 422 Q CA -0.715 54.825 55.803 -0.438 0.000 0.809 422 Q CB 2.514 31.140 28.738 -0.185 0.000 1.362 422 Q HN 0.123 nan 8.270 nan 0.000 0.431 423 L N 2.427 123.193 121.223 -0.762 0.000 2.042 423 L HA -0.259 4.075 4.340 -0.009 0.000 0.210 423 L C 2.035 178.772 176.870 -0.222 0.000 1.076 423 L CA 2.814 57.389 54.840 -0.442 0.000 0.749 423 L CB -0.601 41.417 42.059 -0.067 0.000 0.893 423 L HN 0.824 nan 8.230 nan 0.000 0.432 424 S N -1.653 113.948 115.700 -0.165 0.000 2.382 424 S HA -0.195 4.269 4.470 -0.009 0.000 0.228 424 S C 1.738 176.284 174.600 -0.089 0.000 1.027 424 S CA 1.159 59.300 58.200 -0.097 0.000 0.991 424 S CB -0.806 62.351 63.200 -0.072 0.000 0.823 424 S HN 0.519 nan 8.310 nan 0.000 0.469 425 D N 1.800 122.127 120.400 -0.122 0.000 2.097 425 D HA -0.085 4.549 4.640 -0.009 0.000 0.195 425 D C 2.335 178.598 176.300 -0.063 0.000 0.989 425 D CA 1.672 55.621 54.000 -0.085 0.000 0.827 425 D CB -0.701 40.045 40.800 -0.090 0.000 0.966 425 D HN 0.533 nan 8.370 nan 0.000 0.456 426 V N -0.610 119.244 119.914 -0.100 0.000 2.667 426 V HA -0.120 3.994 4.120 -0.009 0.000 0.252 426 V C 2.114 178.218 176.094 0.017 0.000 1.065 426 V CA 0.829 63.120 62.300 -0.015 0.000 1.083 426 V CB -0.418 31.427 31.823 0.036 0.000 0.692 426 V HN 0.011 nan 8.190 nan 0.000 0.468 427 I N 1.244 121.810 120.570 -0.007 0.000 2.315 427 I HA -0.116 4.049 4.170 -0.009 0.000 0.248 427 I C 2.377 178.509 176.117 0.025 0.000 1.117 427 I CA 1.726 63.035 61.300 0.015 0.000 1.404 427 I CB -1.330 36.667 38.000 -0.005 0.000 1.071 427 I HN 0.345 nan 8.210 nan 0.000 0.419 428 D N 0.868 121.275 120.400 0.011 0.000 2.104 428 D HA -0.169 4.466 4.640 -0.009 0.000 0.194 428 D C 2.277 178.607 176.300 0.049 0.000 0.994 428 D CA 1.040 55.055 54.000 0.025 0.000 0.830 428 D CB -0.217 40.589 40.800 0.010 0.000 0.959 428 D HN 0.218 nan 8.370 nan 0.000 0.452 429 R N 0.247 120.775 120.500 0.048 0.000 2.092 429 R HA -0.062 4.273 4.340 -0.009 0.000 0.231 429 R C 2.366 178.733 176.300 0.112 0.000 1.119 429 R CA 0.216 56.357 56.100 0.068 0.000 0.970 429 R CB -1.031 29.303 30.300 0.057 0.000 0.864 429 R HN 0.254 nan 8.270 nan 0.000 0.440 430 L N 1.656 122.946 121.223 0.112 0.000 2.046 430 L HA -0.135 4.200 4.340 -0.009 0.000 0.208 430 L C 2.303 179.297 176.870 0.206 0.000 1.077 430 L CA 1.860 56.786 54.840 0.142 0.000 0.747 430 L CB -0.467 41.633 42.059 0.068 0.000 0.896 430 L HN 0.190 nan 8.230 nan 0.000 0.432 431 E N -0.668 119.622 120.200 0.149 0.000 2.110 431 E HA -0.229 4.116 4.350 -0.009 0.000 0.193 431 E C 1.979 178.738 176.600 0.265 0.000 0.988 431 E CA 1.116 57.623 56.400 0.179 0.000 0.804 431 E CB -0.153 29.605 29.700 0.095 0.000 0.745 431 E HN 0.632 nan 8.360 nan 0.000 0.458 432 A N 0.312 123.233 122.820 0.168 0.000 2.119 432 A HA -0.058 4.257 4.320 -0.009 0.000 0.216 432 A C 0.646 178.279 177.584 0.081 0.000 1.152 432 A CA 1.105 53.207 52.037 0.109 0.000 0.708 432 A CB 0.216 19.259 19.000 0.071 0.000 0.805 432 A HN 0.300 nan 8.150 nan 0.000 0.460 433 D N -1.104 119.378 120.400 0.136 0.000 2.668 433 D HA 0.128 4.763 4.640 -0.009 0.000 0.247 433 D C 0.062 176.491 176.300 0.215 0.000 1.268 433 D CA -0.413 53.660 54.000 0.122 0.000 0.842 433 D CB -0.006 40.886 40.800 0.152 0.000 1.399 433 D HN 0.431 nan 8.370 nan 0.000 0.530 434 H N 1.383 120.499 119.070 0.076 0.000 2.916 434 H HA 0.200 4.751 4.556 -0.009 0.000 0.262 434 H C 1.146 176.361 175.328 -0.188 0.000 1.178 434 H CA -0.093 55.889 56.048 -0.110 0.000 1.090 434 H CB 0.295 29.985 29.762 -0.120 0.000 1.657 434 H HN 0.328 nan 8.280 nan 0.000 0.601 435 E N 2.890 122.975 120.200 -0.191 0.000 2.070 435 E HA -0.274 4.071 4.350 -0.009 0.000 0.197 435 E C 1.990 178.541 176.600 -0.081 0.000 1.004 435 E CA 2.287 58.618 56.400 -0.115 0.000 0.805 435 E CB -0.847 28.826 29.700 -0.045 0.000 0.744 435 E HN 0.698 nan 8.360 nan 0.000 0.451 436 Y N -0.285 119.905 120.300 -0.184 0.000 2.384 436 Y HA -0.034 4.510 4.550 -0.009 0.000 0.289 436 Y C 1.846 177.607 175.900 -0.231 0.000 1.152 436 Y CA 1.022 58.981 58.100 -0.235 0.000 1.258 436 Y CB -0.474 37.698 38.460 -0.481 0.000 0.979 436 Y HN 0.038 nan 8.280 nan 0.000 0.549 437 L N 0.698 121.389 121.223 -0.887 0.000 2.240 437 L HA -0.054 4.280 4.340 -0.009 0.000 0.211 437 L C 2.363 179.073 176.870 -0.267 0.000 1.106 437 L CA 1.405 55.796 54.840 -0.749 0.000 0.793 437 L CB -0.549 40.821 42.059 -1.149 0.000 0.927 437 L HN 0.453 nan 8.230 nan 0.000 0.446 438 T N -4.363 110.072 114.554 -0.199 0.000 3.081 438 T HA 0.058 4.402 4.350 -0.009 0.000 0.255 438 T C 0.777 175.390 174.700 -0.144 0.000 1.113 438 T CA -0.282 61.761 62.100 -0.095 0.000 1.082 438 T CB -0.147 68.707 68.868 -0.024 0.000 0.939 438 T HN 0.022 nan 8.240 nan 0.000 0.506 439 E N 1.773 121.850 120.200 -0.204 0.000 2.529 439 E HA 0.240 4.584 4.350 -0.009 0.000 0.259 439 E C 1.466 177.759 176.600 -0.512 0.000 0.966 439 E CA 1.061 57.300 56.400 -0.268 0.000 0.937 439 E CB 0.099 29.649 29.700 -0.250 0.000 0.923 439 E HN 0.596 nan 8.360 nan 0.000 0.468 440 G N 2.945 111.590 108.800 -0.259 0.000 2.175 440 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.265 440 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.265 440 G C 0.929 175.751 174.900 -0.130 0.000 0.979 440 G CA 0.633 45.645 45.100 -0.147 0.000 0.663 440 G HN 1.239 nan 8.290 nan 0.000 0.533 441 G N -2.157 106.561 108.800 -0.136 0.000 2.225 441 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.267 441 G HA3 -0.152 3.802 3.960 -0.009 0.000 0.267 441 G C 1.332 176.151 174.900 -0.136 0.000 1.024 441 G CA 1.160 46.201 45.100 -0.099 0.000 0.784 441 G HN 1.467 nan 8.290 nan 0.000 0.507 442 V N -0.930 118.869 119.914 -0.191 0.000 2.223 442 V HA 0.086 4.201 4.120 -0.009 0.000 0.244 442 V C 1.614 177.522 176.094 -0.311 0.000 1.045 442 V CA 1.891 64.056 62.300 -0.225 0.000 1.000 442 V CB -0.472 31.227 31.823 -0.206 0.000 0.635 442 V HN 0.353 nan 8.190 nan 0.000 0.445 443 F N 0.222 120.014 119.950 -0.264 0.000 2.397 443 F HA 0.479 5.001 4.527 -0.009 0.000 0.331 443 F C 0.698 176.392 175.800 -0.176 0.000 1.090 443 F CA -0.538 57.313 58.000 -0.249 0.000 1.065 443 F CB 1.266 40.079 39.000 -0.313 0.000 1.184 443 F HN 0.047 nan 8.300 nan 0.000 0.499 444 T N -1.552 113.020 114.554 0.030 0.000 2.925 444 T HA 0.267 4.612 4.350 -0.009 0.000 0.285 444 T C 0.794 175.518 174.700 0.039 0.000 1.021 444 T CA -0.947 61.162 62.100 0.015 0.000 1.042 444 T CB 1.289 70.146 68.868 -0.018 0.000 1.037 444 T HN 0.442 nan 8.240 nan 0.000 0.481 445 N N 1.256 119.983 118.700 0.045 0.000 2.137 445 N HA -0.163 4.572 4.740 -0.009 0.000 0.190 445 N C 1.469 176.986 175.510 0.012 0.000 1.017 445 N CA 1.851 54.925 53.050 0.041 0.000 0.859 445 N CB -0.596 37.941 38.487 0.083 0.000 1.002 445 N HN 0.943 nan 8.380 nan 0.000 0.428 446 D N 0.614 121.028 120.400 0.024 0.000 2.106 446 D HA -0.171 4.463 4.640 -0.009 0.000 0.191 446 D C 2.043 178.365 176.300 0.036 0.000 0.997 446 D CA 0.935 54.951 54.000 0.027 0.000 0.834 446 D CB -0.303 40.516 40.800 0.031 0.000 0.956 446 D HN 0.138 nan 8.370 nan 0.000 0.448 447 L N 0.044 121.289 121.223 0.036 0.000 2.046 447 L HA -0.030 4.304 4.340 -0.009 0.000 0.208 447 L C 2.296 179.256 176.870 0.150 0.000 1.077 447 L CA 1.505 56.391 54.840 0.076 0.000 0.747 447 L CB -0.497 41.583 42.059 0.036 0.000 0.896 447 L HN 0.256 nan 8.230 nan 0.000 0.432 448 I N -0.464 120.162 120.570 0.094 0.000 2.226 448 I HA -0.296 3.869 4.170 -0.009 0.000 0.245 448 I C 2.388 178.536 176.117 0.051 0.000 1.100 448 I CA 1.511 62.846 61.300 0.058 0.000 1.374 448 I CB -0.307 37.584 38.000 -0.181 0.000 1.057 448 I HN 0.328 nan 8.210 nan 0.000 0.413 449 E N 0.010 120.207 120.200 -0.005 0.000 2.110 449 E HA -0.190 4.155 4.350 -0.009 0.000 0.193 449 E C 2.107 178.751 176.600 0.073 0.000 0.988 449 E CA 1.824 58.232 56.400 0.015 0.000 0.804 449 E CB -0.067 29.635 29.700 0.004 0.000 0.745 449 E HN 0.461 nan 8.360 nan 0.000 0.458 450 T N 0.325 114.943 114.554 0.105 0.000 2.777 450 T HA -0.167 4.178 4.350 -0.009 0.000 0.266 450 T C 1.242 176.062 174.700 0.200 0.000 1.040 450 T CA 0.775 62.947 62.100 0.119 0.000 1.141 450 T CB -0.316 68.614 68.868 0.104 0.000 0.868 450 T HN 0.405 nan 8.240 nan 0.000 0.444 451 W N 1.760 123.090 121.300 0.049 0.000 2.338 451 W HA -0.128 4.527 4.660 -0.009 0.000 0.304 451 W C 1.832 178.381 176.519 0.049 0.000 1.212 451 W CA 1.020 58.397 57.345 0.054 0.000 1.264 451 W CB -0.509 28.988 29.460 0.061 0.000 1.142 451 W HN 0.246 nan 8.180 nan 0.000 0.512 452 I N 0.229 120.921 120.570 0.204 0.000 2.179 452 I HA -0.349 3.816 4.170 -0.009 0.000 0.242 452 I C 2.764 178.893 176.117 0.021 0.000 1.088 452 I CA 1.600 62.947 61.300 0.077 0.000 1.357 452 I CB -0.939 37.097 38.000 0.061 0.000 1.051 452 I HN -0.193 nan 8.210 nan 0.000 0.409 453 S N 0.325 116.050 115.700 0.042 0.000 2.353 453 S HA -0.226 4.238 4.470 -0.009 0.000 0.222 453 S C 1.944 176.545 174.600 0.002 0.000 1.035 453 S CA 1.609 59.819 58.200 0.017 0.000 1.025 453 S CB -0.422 62.795 63.200 0.027 0.000 0.902 453 S HN 0.404 nan 8.310 nan 0.000 0.440 454 F N 2.421 122.294 119.950 -0.128 0.000 2.095 454 F HA -0.159 4.363 4.527 -0.009 0.000 0.298 454 F C 2.210 177.879 175.800 -0.218 0.000 1.104 454 F CA 1.533 59.430 58.000 -0.172 0.000 1.232 454 F CB -0.124 38.746 39.000 -0.216 0.000 0.987 454 F HN 0.033 nan 8.300 nan 0.000 0.475 455 K N 0.269 120.614 120.400 -0.090 0.000 2.097 455 K HA -0.108 4.206 4.320 -0.009 0.000 0.205 455 K C 2.207 178.714 176.600 -0.154 0.000 1.050 455 K CA 1.229 57.415 56.287 -0.169 0.000 0.938 455 K CB -0.479 31.894 32.500 -0.212 0.000 0.718 455 K HN 0.352 nan 8.250 nan 0.000 0.442 456 R N 0.839 121.268 120.500 -0.119 0.000 2.066 456 R HA -0.080 4.255 4.340 -0.009 0.000 0.232 456 R C 2.186 178.414 176.300 -0.121 0.000 1.131 456 R CA 1.377 57.419 56.100 -0.097 0.000 0.955 456 R CB -0.019 30.244 30.300 -0.062 0.000 0.851 456 R HN 0.289 nan 8.270 nan 0.000 0.432 457 E N -0.390 119.717 120.200 -0.155 0.000 2.190 457 E HA -0.030 4.315 4.350 -0.009 0.000 0.191 457 E C 1.204 177.670 176.600 -0.223 0.000 0.978 457 E CA 0.800 57.103 56.400 -0.163 0.000 0.839 457 E CB 0.194 29.807 29.700 -0.145 0.000 0.787 457 E HN 0.408 nan 8.360 nan 0.000 0.473 458 N N -0.431 118.054 118.700 -0.359 0.000 2.356 458 N HA 0.027 4.761 4.740 -0.009 0.000 0.178 458 N C 1.091 176.418 175.510 -0.306 0.000 1.075 458 N CA 0.302 53.097 53.050 -0.424 0.000 0.889 458 N CB 0.543 38.529 38.487 -0.836 0.000 0.999 458 N HN 0.053 nan 8.380 nan 0.000 0.464 459 E N 0.384 120.437 120.200 -0.245 0.000 2.756 459 E HA 0.194 4.539 4.350 -0.009 0.000 0.192 459 E C 1.478 178.016 176.600 -0.104 0.000 1.022 459 E CA -0.172 56.135 56.400 -0.156 0.000 1.224 459 E CB 0.308 29.929 29.700 -0.131 0.000 1.252 459 E HN 0.025 nan 8.360 nan 0.000 0.494 460 I N 2.122 122.635 120.570 -0.095 0.000 2.099 460 I HA -0.272 3.892 4.170 -0.009 0.000 0.239 460 I C 2.715 178.797 176.117 -0.058 0.000 1.066 460 I CA 1.373 62.634 61.300 -0.065 0.000 1.324 460 I CB -0.130 37.831 38.000 -0.065 0.000 1.037 460 I HN 0.167 nan 8.210 nan 0.000 0.401 461 E N 1.004 121.163 120.200 -0.069 0.000 2.051 461 E HA -0.191 4.153 4.350 -0.009 0.000 0.192 461 E C -0.393 176.177 176.600 -0.049 0.000 0.991 461 E CA 1.628 57.995 56.400 -0.055 0.000 0.799 461 E CB -1.082 28.582 29.700 -0.060 0.000 0.748 461 E HN 0.282 nan 8.360 nan 0.000 0.449 462 P HA -0.111 nan 4.420 nan 0.000 0.218 462 P C 1.649 178.926 177.300 -0.038 0.000 1.148 462 P CA 0.913 63.980 63.100 -0.055 0.000 0.822 462 P CB 0.041 31.694 31.700 -0.079 0.000 0.784 463 V N -0.471 119.420 119.914 -0.038 0.000 2.323 463 V HA -0.219 3.895 4.120 -0.009 0.000 0.244 463 V C 2.147 178.246 176.094 0.009 0.000 1.041 463 V CA 1.999 64.289 62.300 -0.017 0.000 1.025 463 V CB -1.471 30.341 31.823 -0.017 0.000 0.656 463 V HN 0.089 nan 8.190 nan 0.000 0.451 464 N N 0.357 119.057 118.700 0.001 0.000 2.137 464 N HA -0.181 4.553 4.740 -0.009 0.000 0.190 464 N C 1.621 177.142 175.510 0.019 0.000 1.017 464 N CA 1.903 54.960 53.050 0.011 0.000 0.859 464 N CB -0.249 38.235 38.487 -0.006 0.000 1.002 464 N HN 0.721 nan 8.380 nan 0.000 0.428 465 I N -2.724 117.852 120.570 0.010 0.000 3.578 465 I HA 0.126 4.291 4.170 -0.009 0.000 0.295 465 I C -0.173 175.965 176.117 0.035 0.000 1.280 465 I CA 0.270 61.579 61.300 0.016 0.000 1.347 465 I CB 0.122 38.123 38.000 0.003 0.000 1.051 465 I HN -0.100 nan 8.210 nan 0.000 0.460 466 R N 2.634 123.160 120.500 0.044 0.000 2.255 466 R HA 0.452 4.786 4.340 -0.009 0.000 0.326 466 R C -2.345 174.024 176.300 0.115 0.000 0.986 466 R CA -1.800 54.341 56.100 0.068 0.000 0.847 466 R CB 0.580 30.905 30.300 0.042 0.000 1.111 466 R HN 0.035 nan 8.270 nan 0.000 0.452 467 P HA -0.116 nan 4.420 nan 0.000 0.264 467 P C -0.753 176.725 177.300 0.297 0.000 1.183 467 P CA 0.316 63.564 63.100 0.246 0.000 0.763 467 P CB 0.408 32.321 31.700 0.354 0.000 0.807 468 H N 5.234 124.432 119.070 0.213 0.000 2.610 468 H HA 0.131 4.682 4.556 -0.009 0.000 0.336 468 H C -1.602 173.907 175.328 0.302 0.000 1.087 468 H CA -1.940 54.229 56.048 0.201 0.000 1.405 468 H CB 1.010 30.866 29.762 0.156 0.000 1.460 468 H HN 0.244 nan 8.280 nan 0.000 0.538 469 P HA -0.197 nan 4.420 nan 0.000 0.216 469 P C 1.061 178.647 177.300 0.476 0.000 1.150 469 P CA 1.270 64.548 63.100 0.297 0.000 0.843 469 P CB -0.143 31.610 31.700 0.088 0.000 0.787 470 Y N 0.694 121.295 120.300 0.503 0.000 2.497 470 Y HA -0.119 4.425 4.550 -0.010 0.000 0.292 470 Y C 1.978 177.931 175.900 0.089 0.000 1.137 470 Y CA 1.206 59.429 58.100 0.205 0.000 1.285 470 Y CB -0.483 38.000 38.460 0.038 0.000 0.991 470 Y HN 0.042 nan 8.280 nan 0.000 0.556 471 E N -0.925 119.416 120.200 0.235 0.000 2.153 471 E HA -0.209 4.135 4.350 -0.009 0.000 0.194 471 E C 1.719 178.281 176.600 -0.065 0.000 0.988 471 E CA 1.302 57.745 56.400 0.072 0.000 0.811 471 E CB -0.332 29.491 29.700 0.204 0.000 0.746 471 E HN 0.488 nan 8.360 nan 0.000 0.466 472 F N 0.778 120.760 119.950 0.054 0.000 2.186 472 F HA -0.121 4.402 4.527 -0.007 0.000 0.299 472 F C 2.445 178.212 175.800 -0.055 0.000 1.090 472 F CA 0.848 58.887 58.000 0.066 0.000 1.307 472 F CB -0.309 38.732 39.000 0.068 0.000 1.019 472 F HN 0.016 nan 8.300 nan 0.000 0.489 473 A N 0.185 122.966 122.820 -0.064 0.000 1.902 473 A HA -0.138 4.177 4.320 -0.009 0.000 0.217 473 A C 2.181 179.545 177.584 -0.367 0.000 1.181 473 A CA 1.471 53.346 52.037 -0.270 0.000 0.623 473 A CB -1.017 17.647 19.000 -0.559 0.000 0.818 473 A HN 0.399 nan 8.150 nan 0.000 0.443 474 L N -2.818 118.052 121.223 -0.589 0.000 2.179 474 L HA -0.071 4.263 4.340 -0.009 0.000 0.208 474 L C 1.697 178.229 176.870 -0.563 0.000 1.096 474 L CA 1.002 55.381 54.840 -0.769 0.000 0.779 474 L CB -0.102 41.136 42.059 -1.368 0.000 0.922 474 L HN 0.540 nan 8.230 nan 0.000 0.443 475 Y N -4.428 115.819 120.300 -0.088 0.000 2.476 475 Y HA 0.061 4.606 4.550 -0.008 0.000 0.261 475 Y C 1.717 177.567 175.900 -0.083 0.000 1.077 475 Y CA -1.346 56.696 58.100 -0.097 0.000 1.240 475 Y CB -0.612 37.758 38.460 -0.150 0.000 1.317 475 Y HN -0.058 nan 8.280 nan 0.000 0.540 476 Y N 2.801 123.096 120.300 -0.008 0.000 2.139 476 Y HA -0.274 4.272 4.550 -0.007 0.000 0.282 476 Y C 1.647 177.561 175.900 0.022 0.000 1.179 476 Y CA 2.292 60.397 58.100 0.008 0.000 1.161 476 Y CB 0.052 38.568 38.460 0.093 0.000 0.970 476 Y HN 0.237 nan 8.280 nan 0.000 0.511 477 D N -0.025 120.447 120.400 0.119 0.000 2.427 477 D HA 0.055 4.690 4.640 -0.009 0.000 0.224 477 D C 0.527 176.831 176.300 0.007 0.000 1.157 477 D CA 0.430 54.464 54.000 0.056 0.000 0.828 477 D CB -1.278 39.601 40.800 0.132 0.000 0.974 477 D HN 0.215 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.911 119.914 -0.005 0.000 2.409 478 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 478 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 478 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556