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 1gyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEITNVNEYE AIAKQKLPKM VYDFYASGAE DQWTLAENRN AFSRILFRPR DATA SEQUENCE ILIDVTNIDM TTTILGFKIS MPIMIAPTAM QKMAHPEGEY ATARAASAAG DATA SEQUENCE TIMTLSSWAT SSVEEVASTG PGIRFFQLYV YKDRNVVAQL VRRAERAGFK DATA SEQUENCE AIALTVDTPR LGRREADIKN RFVLPPFLTL KNFEGIDLGK XXXXXXXGLS DATA SEQUENCE SYVAGQIDRS LSWKDVAWLQ TITSLPILVK GVITAEDARL AVQHGAAGII DATA SEQUENCE VSNHGARQLD YVPATIMALE EVVKAAQGRI PVFLDGGVRR GTDVFKALAL DATA SEQUENCE GAAGVFIGRP VVFSLAAEGE AGVKKVLQMM RDEFELTMAL SGCRSLKEIS DATA SEQUENCE RSHIAADWD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 E N 3.339 123.534 120.200 -0.009 0.000 2.343 2 E HA 0.528 4.879 4.350 0.003 0.000 0.269 2 E C -0.377 176.216 176.600 -0.012 0.000 1.047 2 E CA -0.352 56.042 56.400 -0.010 0.000 0.874 2 E CB 0.805 30.506 29.700 0.001 0.000 1.033 2 E HN 0.442 nan 8.360 nan 0.000 0.409 3 I N 1.410 121.967 120.570 -0.023 0.000 2.355 3 I HA 0.434 4.606 4.170 0.003 0.000 0.288 3 I C -0.805 175.309 176.117 -0.005 0.000 0.999 3 I CA -0.791 60.495 61.300 -0.024 0.000 1.163 3 I CB 1.887 39.856 38.000 -0.052 0.000 1.316 3 I HN 0.269 nan 8.210 nan 0.000 0.454 4 T N 5.396 119.959 114.554 0.016 0.000 2.786 4 T HA 0.450 4.802 4.350 0.003 0.000 0.283 4 T C -0.528 174.201 174.700 0.048 0.000 0.992 4 T CA -0.572 61.556 62.100 0.046 0.000 0.954 4 T CB 0.629 69.525 68.868 0.046 0.000 0.934 4 T HN 0.667 nan 8.240 nan 0.000 0.440 5 N N 2.486 121.234 118.700 0.080 0.000 2.777 5 N HA 0.073 4.814 4.740 0.003 0.000 0.260 5 N C -0.839 174.750 175.510 0.131 0.000 1.113 5 N CA -0.291 52.804 53.050 0.075 0.000 0.996 5 N CB 1.718 40.236 38.487 0.051 0.000 1.584 5 N HN 0.277 nan 8.380 nan 0.000 0.573 6 V N 3.539 123.511 119.914 0.096 0.000 1.935 6 V HA 0.219 4.340 4.120 0.003 0.000 0.262 6 V C 0.700 176.852 176.094 0.096 0.000 1.726 6 V CA 0.227 62.583 62.300 0.093 0.000 1.656 6 V CB -1.175 30.659 31.823 0.018 0.000 1.532 6 V HN 0.693 nan 8.190 nan 0.000 0.509 7 N N 0.175 118.979 118.700 0.174 0.000 2.463 7 N HA -0.095 4.646 4.740 0.003 0.000 0.243 7 N C 1.241 176.839 175.510 0.147 0.000 1.465 7 N CA 0.327 53.475 53.050 0.162 0.000 2.304 7 N CB -0.161 38.386 38.487 0.099 0.000 1.407 7 N HN 0.509 nan 8.380 nan 0.000 0.935 8 E N -0.604 119.689 120.200 0.154 0.000 2.265 8 E HA -0.134 4.218 4.350 0.003 0.000 0.196 8 E C 0.781 177.419 176.600 0.064 0.000 0.996 8 E CA 0.956 57.395 56.400 0.066 0.000 0.832 8 E CB 0.105 29.828 29.700 0.037 0.000 0.756 8 E HN 0.420 nan 8.360 nan 0.000 0.491 9 Y N 1.118 121.428 120.300 0.017 0.000 2.089 9 Y HA -0.219 4.332 4.550 0.002 0.000 0.282 9 Y C 2.424 178.306 175.900 -0.030 0.000 1.139 9 Y CA 1.832 59.956 58.100 0.039 0.000 1.123 9 Y CB -0.523 38.006 38.460 0.115 0.000 0.980 9 Y HN 0.107 nan 8.280 nan 0.000 0.493 10 E N -0.028 120.223 120.200 0.085 0.000 2.181 10 E HA -0.413 3.938 4.350 0.003 0.000 0.225 10 E C 2.188 178.555 176.600 -0.388 0.000 1.073 10 E CA 1.958 58.115 56.400 -0.404 0.000 0.916 10 E CB -0.378 29.194 29.700 -0.214 0.000 0.793 10 E HN 0.479 nan 8.360 nan 0.000 0.472 11 A N 0.464 123.167 122.820 -0.195 0.000 1.968 11 A HA -0.098 4.223 4.320 0.003 0.000 0.217 11 A C 2.157 179.643 177.584 -0.164 0.000 1.169 11 A CA 1.419 53.334 52.037 -0.203 0.000 0.638 11 A CB -0.654 18.267 19.000 -0.130 0.000 0.812 11 A HN 0.519 nan 8.150 nan 0.000 0.446 12 I N -2.643 117.870 120.570 -0.095 0.000 2.277 12 I HA 0.045 4.217 4.170 0.003 0.000 0.243 12 I C 2.339 178.449 176.117 -0.012 0.000 1.094 12 I CA 1.176 62.437 61.300 -0.065 0.000 1.393 12 I CB -0.753 37.197 38.000 -0.082 0.000 1.078 12 I HN 0.144 nan 8.210 nan 0.000 0.417 13 A N 1.369 124.230 122.820 0.069 0.000 2.239 13 A HA -0.114 4.207 4.320 0.003 0.000 0.209 13 A C 2.356 180.051 177.584 0.185 0.000 1.171 13 A CA 1.296 53.457 52.037 0.207 0.000 0.768 13 A CB -0.624 18.637 19.000 0.435 0.000 0.790 13 A HN 0.583 nan 8.150 nan 0.000 0.478 14 K N 0.455 120.809 120.400 -0.076 0.000 2.044 14 K HA -0.167 4.154 4.320 0.003 0.000 0.204 14 K C 1.892 178.377 176.600 -0.191 0.000 1.049 14 K CA 1.433 57.503 56.287 -0.361 0.000 0.945 14 K CB -0.232 31.803 32.500 -0.775 0.000 0.724 14 K HN 0.589 nan 8.250 nan 0.000 0.440 15 Q N -0.002 119.719 119.800 -0.130 0.000 2.472 15 Q HA -0.001 4.340 4.340 0.003 0.000 0.208 15 Q C 1.238 177.236 176.000 -0.003 0.000 0.958 15 Q CA 0.861 56.621 55.803 -0.072 0.000 0.932 15 Q CB 0.207 28.901 28.738 -0.072 0.000 1.007 15 Q HN 0.198 nan 8.270 nan 0.000 0.508 16 K N 0.288 120.716 120.400 0.046 0.000 2.323 16 K HA 0.163 4.485 4.320 0.003 0.000 0.197 16 K C -0.137 176.531 176.600 0.113 0.000 1.043 16 K CA 0.208 56.544 56.287 0.081 0.000 0.997 16 K CB 0.359 32.925 32.500 0.109 0.000 0.807 16 K HN 0.155 nan 8.250 nan 0.000 0.497 17 L N 1.231 122.548 121.223 0.156 0.000 2.325 17 L HA 0.417 4.758 4.340 0.003 0.000 0.278 17 L C -2.554 174.385 176.870 0.114 0.000 1.023 17 L CA -2.598 52.345 54.840 0.172 0.000 0.811 17 L CB 0.628 42.862 42.059 0.292 0.000 1.249 17 L HN -0.291 nan 8.230 nan 0.000 0.431 18 P HA 0.083 nan 4.420 nan 0.000 0.271 18 P C 0.252 177.568 177.300 0.026 0.000 1.226 18 P CA -0.336 62.783 63.100 0.031 0.000 0.765 18 P CB 0.978 32.681 31.700 0.005 0.000 0.835 19 K N 4.540 124.963 120.400 0.037 0.000 2.248 19 K HA -0.318 4.004 4.320 0.003 0.000 0.216 19 K C 1.691 178.305 176.600 0.023 0.000 0.902 19 K CA 2.605 58.923 56.287 0.051 0.000 0.975 19 K CB -1.384 31.133 32.500 0.028 0.000 1.016 19 K HN 0.465 nan 8.250 nan 0.000 0.508 20 M N -0.287 119.278 119.600 -0.059 0.000 2.113 20 M HA -0.263 4.218 4.480 0.003 0.000 0.255 20 M C 1.911 178.037 176.300 -0.289 0.000 1.073 20 M CA 2.660 57.845 55.300 -0.192 0.000 1.091 20 M CB -0.258 32.170 32.600 -0.287 0.000 1.309 20 M HN 0.187 nan 8.290 nan 0.000 0.407 21 V N -0.303 119.458 119.914 -0.254 0.000 2.219 21 V HA -0.345 3.777 4.120 0.003 0.000 0.248 21 V C 2.160 178.076 176.094 -0.297 0.000 1.053 21 V CA 2.524 64.629 62.300 -0.325 0.000 1.009 21 V CB -1.538 30.228 31.823 -0.095 0.000 0.636 21 V HN 0.590 nan 8.190 nan 0.000 0.445 22 Y N 1.807 122.083 120.300 -0.041 0.000 2.102 22 Y HA -0.310 4.242 4.550 0.005 0.000 0.280 22 Y C 2.317 178.276 175.900 0.098 0.000 1.178 22 Y CA 2.286 60.469 58.100 0.139 0.000 1.146 22 Y CB -0.516 38.019 38.460 0.125 0.000 0.968 22 Y HN 0.371 nan 8.280 nan 0.000 0.504 23 D N -0.869 119.511 120.400 -0.034 0.000 2.219 23 D HA -0.162 4.480 4.640 0.003 0.000 0.205 23 D C 1.865 178.117 176.300 -0.079 0.000 0.970 23 D CA 0.970 54.944 54.000 -0.042 0.000 0.851 23 D CB -0.664 40.166 40.800 0.050 0.000 0.943 23 D HN 0.422 nan 8.370 nan 0.000 0.488 24 F N 0.364 120.112 119.950 -0.336 0.000 2.206 24 F HA -0.187 4.341 4.527 0.002 0.000 0.298 24 F C 1.589 177.276 175.800 -0.188 0.000 1.090 24 F CA 1.174 58.995 58.000 -0.299 0.000 1.323 24 F CB -0.174 38.497 39.000 -0.549 0.000 1.028 24 F HN -0.089 nan 8.300 nan 0.000 0.492 25 Y N -0.140 120.059 120.300 -0.169 0.000 2.365 25 Y HA 0.352 4.903 4.550 0.002 0.000 0.293 25 Y C 1.862 177.611 175.900 -0.251 0.000 1.119 25 Y CA 0.025 57.953 58.100 -0.286 0.000 1.203 25 Y CB -1.222 37.047 38.460 -0.318 0.000 1.026 25 Y HN 0.069 nan 8.280 nan 0.000 0.549 26 A N 0.529 123.231 122.820 -0.196 0.000 3.290 26 A HA 0.538 4.859 4.320 0.003 0.000 0.297 26 A C 0.263 177.799 177.584 -0.080 0.000 1.285 26 A CA -0.116 51.807 52.037 -0.190 0.000 1.060 26 A CB -0.912 17.731 19.000 -0.594 0.000 1.114 26 A HN 0.203 nan 8.150 nan 0.000 0.601 27 S N -0.886 114.778 115.700 -0.060 0.000 2.806 27 S HA 0.975 5.446 4.470 0.003 0.000 0.315 27 S C 0.038 174.634 174.600 -0.007 0.000 1.127 27 S CA -0.366 57.824 58.200 -0.017 0.000 0.918 27 S CB 1.772 64.966 63.200 -0.010 0.000 1.240 27 S HN 1.451 nan 8.310 nan 0.000 0.552 28 G N -0.966 107.840 108.800 0.010 0.000 2.547 28 G HA2 0.632 4.594 3.960 0.003 0.000 0.291 28 G HA3 0.632 4.594 3.960 0.003 0.000 0.291 28 G C -1.005 173.902 174.900 0.012 0.000 1.471 28 G CA -0.431 44.673 45.100 0.006 0.000 0.798 28 G HN 1.202 nan 8.290 nan 0.000 0.504 29 A N 0.582 123.401 122.820 -0.001 0.000 2.505 29 A HA 0.529 4.850 4.320 0.003 0.000 0.271 29 A C 1.174 178.762 177.584 0.007 0.000 1.112 29 A CA 1.512 53.550 52.037 0.002 0.000 0.781 29 A CB -0.870 18.123 19.000 -0.011 0.000 1.059 29 A HN 1.231 nan 8.150 nan 0.000 0.508 30 E N 1.383 121.609 120.200 0.044 0.000 3.871 30 E HA -0.308 4.043 4.350 0.003 0.000 0.251 30 E C 0.508 177.159 176.600 0.085 0.000 1.260 30 E CA 2.191 58.634 56.400 0.071 0.000 2.039 30 E CB -0.966 28.794 29.700 0.099 0.000 1.794 30 E HN 0.788 nan 8.360 nan 0.000 0.307 31 D N 0.759 121.226 120.400 0.112 0.000 2.347 31 D HA -0.020 4.621 4.640 0.003 0.000 0.213 31 D C 0.264 176.633 176.300 0.114 0.000 0.985 31 D CA 1.088 55.182 54.000 0.157 0.000 0.879 31 D CB 0.165 41.155 40.800 0.318 0.000 0.919 31 D HN 0.353 nan 8.370 nan 0.000 0.526 32 Q N -1.682 118.135 119.800 0.028 0.000 2.439 32 Q HA -0.252 4.089 4.340 0.003 0.000 0.247 32 Q C 0.746 176.764 176.000 0.031 0.000 0.899 32 Q CA 0.738 56.547 55.803 0.010 0.000 1.201 32 Q CB -2.373 26.386 28.738 0.035 0.000 1.608 32 Q HN 0.471 nan 8.270 nan 0.000 0.563 33 W N 1.524 122.744 121.300 -0.134 0.000 2.290 33 W HA -0.286 4.375 4.660 0.001 0.000 0.318 33 W C 2.037 178.535 176.519 -0.034 0.000 1.248 33 W CA 2.765 60.086 57.345 -0.041 0.000 1.263 33 W CB -0.551 28.928 29.460 0.032 0.000 1.147 33 W HN 0.340 nan 8.180 nan 0.000 0.494 34 T N -0.199 114.243 114.554 -0.186 0.000 3.118 34 T HA -0.094 4.258 4.350 0.003 0.000 0.260 34 T C 1.624 176.181 174.700 -0.238 0.000 1.139 34 T CA 0.916 62.803 62.100 -0.356 0.000 1.085 34 T CB -0.421 68.386 68.868 -0.101 0.000 0.934 34 T HN 0.043 nan 8.240 nan 0.000 0.518 35 L N 1.663 122.792 121.223 -0.156 0.000 1.976 35 L HA 0.061 4.403 4.340 0.003 0.000 0.209 35 L C 2.876 179.690 176.870 -0.093 0.000 1.071 35 L CA 2.000 56.791 54.840 -0.082 0.000 0.746 35 L CB -0.964 41.075 42.059 -0.033 0.000 0.890 35 L HN 0.350 nan 8.230 nan 0.000 0.432 36 A N -1.627 121.111 122.820 -0.136 0.000 2.119 36 A HA -0.102 4.219 4.320 0.003 0.000 0.216 36 A C 2.008 179.493 177.584 -0.166 0.000 1.152 36 A CA 0.883 52.854 52.037 -0.110 0.000 0.708 36 A CB -0.363 18.585 19.000 -0.086 0.000 0.805 36 A HN 0.346 nan 8.150 nan 0.000 0.460 37 E N 0.304 120.302 120.200 -0.337 0.000 2.463 37 E HA 0.049 4.401 4.350 0.003 0.000 0.191 37 E C 1.194 177.660 176.600 -0.222 0.000 1.083 37 E CA 0.191 56.355 56.400 -0.393 0.000 0.872 37 E CB -0.447 28.736 29.700 -0.862 0.000 0.966 37 E HN 0.564 nan 8.360 nan 0.000 0.491 38 N N -0.417 118.219 118.700 -0.107 0.000 2.282 38 N HA 0.063 4.804 4.740 0.003 0.000 0.185 38 N C 0.887 176.531 175.510 0.222 0.000 1.099 38 N CA 0.187 53.243 53.050 0.010 0.000 0.878 38 N CB 0.425 38.923 38.487 0.019 0.000 0.993 38 N HN 0.052 nan 8.380 nan 0.000 0.481 39 R N 0.184 120.782 120.500 0.163 0.000 2.197 39 R HA 0.241 4.583 4.340 0.003 0.000 0.188 39 R C 0.713 177.144 176.300 0.219 0.000 1.015 39 R CA 0.167 56.407 56.100 0.232 0.000 1.132 39 R CB -0.886 29.467 30.300 0.087 0.000 1.134 39 R HN 0.059 nan 8.270 nan 0.000 0.560 40 N N 1.927 120.680 118.700 0.088 0.000 2.485 40 N HA 0.059 4.800 4.740 0.003 0.000 0.199 40 N C 0.925 176.472 175.510 0.061 0.000 1.236 40 N CA 0.542 53.629 53.050 0.063 0.000 0.852 40 N CB 0.499 38.993 38.487 0.012 0.000 1.018 40 N HN 0.226 nan 8.380 nan 0.000 0.457 41 A N 0.144 123.017 122.820 0.089 0.000 1.901 41 A HA 0.144 4.466 4.320 0.003 0.000 0.210 41 A C 1.473 179.084 177.584 0.044 0.000 1.208 41 A CA 0.223 52.260 52.037 0.000 0.000 0.644 41 A CB -0.474 18.432 19.000 -0.158 0.000 0.863 41 A HN 0.122 nan 8.150 nan 0.000 0.454 42 F N 1.413 121.369 119.950 0.010 0.000 2.408 42 F HA -0.058 4.470 4.527 0.002 0.000 0.300 42 F C 2.302 178.070 175.800 -0.054 0.000 1.090 42 F CA 1.164 59.160 58.000 -0.007 0.000 1.427 42 F CB -0.339 38.654 39.000 -0.012 0.000 1.070 42 F HN 0.086 nan 8.300 nan 0.000 0.549 43 S N -0.586 115.210 115.700 0.160 0.000 2.561 43 S HA -0.008 4.464 4.470 0.003 0.000 0.225 43 S C 1.671 176.275 174.600 0.006 0.000 0.977 43 S CA 0.339 58.573 58.200 0.056 0.000 0.926 43 S CB -0.205 63.029 63.200 0.057 0.000 0.769 43 S HN 0.323 nan 8.310 nan 0.000 0.533 44 R N 1.158 121.662 120.500 0.008 0.000 2.480 44 R HA 0.233 4.574 4.340 0.003 0.000 0.277 44 R C -0.701 175.500 176.300 -0.165 0.000 1.008 44 R CA 0.221 56.299 56.100 -0.037 0.000 1.090 44 R CB 0.135 30.457 30.300 0.037 0.000 1.234 44 R HN 0.261 nan 8.270 nan 0.000 0.549 45 I N 1.817 122.285 120.570 -0.170 0.000 2.466 45 I HA 0.259 4.431 4.170 0.003 0.000 0.279 45 I C -0.072 175.900 176.117 -0.241 0.000 1.033 45 I CA -0.761 60.384 61.300 -0.258 0.000 1.123 45 I CB 1.366 39.261 38.000 -0.175 0.000 1.237 45 I HN -0.070 nan 8.210 nan 0.000 0.460 46 L N 5.084 126.186 121.223 -0.201 0.000 2.349 46 L HA 0.359 4.700 4.340 0.003 0.000 0.275 46 L C 0.351 177.153 176.870 -0.113 0.000 1.115 46 L CA -0.445 54.306 54.840 -0.148 0.000 0.820 46 L CB 0.742 42.759 42.059 -0.070 0.000 1.135 46 L HN 0.253 nan 8.230 nan 0.000 0.445 47 F N 2.598 122.546 119.950 -0.003 0.000 2.587 47 F HA 0.092 4.620 4.527 0.002 0.000 0.319 47 F C 1.153 176.957 175.800 0.007 0.000 1.253 47 F CA 0.295 58.289 58.000 -0.009 0.000 1.345 47 F CB 0.128 39.088 39.000 -0.067 0.000 1.172 47 F HN 0.387 nan 8.300 nan 0.000 0.588 48 R N 0.930 121.621 120.500 0.318 0.000 2.672 48 R HA 0.223 4.565 4.340 0.003 0.000 0.228 48 R C -2.753 173.595 176.300 0.079 0.000 1.501 48 R CA -1.311 54.885 56.100 0.160 0.000 1.514 48 R CB 0.526 30.910 30.300 0.139 0.000 1.489 48 R HN 0.299 nan 8.270 nan 0.000 0.747 49 P HA 0.017 nan 4.420 nan 0.000 0.271 49 P C -0.556 176.690 177.300 -0.091 0.000 1.228 49 P CA 0.166 63.250 63.100 -0.026 0.000 0.797 49 P CB 0.579 32.244 31.700 -0.059 0.000 0.914 50 R N 0.695 121.145 120.500 -0.084 0.000 2.651 50 R HA 0.589 4.930 4.340 0.003 0.000 0.278 50 R C -0.377 175.898 176.300 -0.043 0.000 1.010 50 R CA -0.650 55.395 56.100 -0.092 0.000 0.896 50 R CB 1.514 31.729 30.300 -0.142 0.000 1.211 50 R HN 0.445 nan 8.270 nan 0.000 0.456 51 I N -2.053 118.495 120.570 -0.036 0.000 3.343 51 I HA 0.515 4.686 4.170 0.003 0.000 0.315 51 I C 0.321 176.426 176.117 -0.020 0.000 1.153 51 I CA -1.011 60.273 61.300 -0.027 0.000 0.952 51 I CB 1.263 39.245 38.000 -0.030 0.000 1.287 51 I HN 0.551 nan 8.210 nan 0.000 0.472 52 L N 0.484 121.696 121.223 -0.019 0.000 3.487 52 L HA -0.142 4.199 4.340 0.003 0.000 0.450 52 L C -1.154 175.709 176.870 -0.011 0.000 1.290 52 L CA 0.349 55.180 54.840 -0.015 0.000 0.874 52 L CB -1.679 40.372 42.059 -0.014 0.000 1.804 52 L HN 0.557 nan 8.230 nan 0.000 0.831 53 I N -2.168 118.395 120.570 -0.011 0.000 3.002 53 I HA 0.409 4.581 4.170 0.003 0.000 0.310 53 I C 0.251 176.363 176.117 -0.009 0.000 1.087 53 I CA -0.912 60.385 61.300 -0.007 0.000 1.017 53 I CB 1.293 39.293 38.000 0.001 0.000 1.226 53 I HN -0.134 nan 8.210 nan 0.000 0.443 54 D N 2.104 122.500 120.400 -0.006 0.000 2.401 54 D HA 0.252 4.894 4.640 0.003 0.000 0.254 54 D C 0.222 176.515 176.300 -0.011 0.000 1.192 54 D CA 0.444 54.439 54.000 -0.009 0.000 0.885 54 D CB 0.966 41.762 40.800 -0.006 0.000 1.147 54 D HN 0.241 nan 8.370 nan 0.000 0.478 55 V N 1.962 121.867 119.914 -0.016 0.000 3.111 55 V HA -0.012 4.109 4.120 0.003 0.000 0.343 55 V C 1.678 177.759 176.094 -0.021 0.000 1.417 55 V CA -0.182 62.105 62.300 -0.021 0.000 1.142 55 V CB 0.296 32.103 31.823 -0.027 0.000 1.114 55 V HN 0.536 nan 8.190 nan 0.000 0.520 56 T N 0.838 115.382 114.554 -0.017 0.000 2.737 56 T HA -0.131 4.220 4.350 0.003 0.000 0.269 56 T C 0.794 175.484 174.700 -0.017 0.000 1.040 56 T CA 1.617 63.708 62.100 -0.015 0.000 1.142 56 T CB -0.137 68.724 68.868 -0.012 0.000 0.861 56 T HN 0.612 nan 8.240 nan 0.000 0.456 57 N N -0.215 118.473 118.700 -0.019 0.000 2.265 57 N HA 0.667 5.408 4.740 0.003 0.000 0.300 57 N C -0.926 174.567 175.510 -0.030 0.000 1.148 57 N CA -0.605 52.432 53.050 -0.021 0.000 0.772 57 N CB 2.272 40.749 38.487 -0.017 0.000 1.434 57 N HN 0.100 nan 8.380 nan 0.000 0.481 58 I N -0.556 119.992 120.570 -0.037 0.000 3.550 58 I HA 0.389 4.560 4.170 0.003 0.000 0.307 58 I C -1.289 174.795 176.117 -0.056 0.000 1.178 58 I CA -0.588 60.678 61.300 -0.056 0.000 1.001 58 I CB 2.153 40.106 38.000 -0.078 0.000 1.360 58 I HN 0.396 nan 8.210 nan 0.000 0.477 59 D N 0.321 120.673 120.400 -0.081 0.000 2.362 59 D HA 0.363 5.005 4.640 0.003 0.000 0.232 59 D C 0.096 176.355 176.300 -0.069 0.000 1.329 59 D CA -0.150 53.814 54.000 -0.060 0.000 0.944 59 D CB 1.012 41.788 40.800 -0.041 0.000 1.471 59 D HN 0.384 nan 8.370 nan 0.000 0.533 60 M N -0.281 119.293 119.600 -0.044 0.000 2.319 60 M HA 0.017 4.498 4.480 0.003 0.000 0.265 60 M C 0.788 177.108 176.300 0.033 0.000 1.068 60 M CA 0.848 56.155 55.300 0.011 0.000 1.118 60 M CB -0.007 32.641 32.600 0.079 0.000 1.395 60 M HN 0.267 nan 8.290 nan 0.000 0.435 61 T N 2.089 116.650 114.554 0.011 0.000 2.781 61 T HA -0.048 4.303 4.350 0.003 0.000 0.270 61 T C 0.372 175.085 174.700 0.022 0.000 1.022 61 T CA 0.425 62.532 62.100 0.012 0.000 1.144 61 T CB 0.072 68.941 68.868 0.002 0.000 1.039 61 T HN 0.379 nan 8.240 nan 0.000 0.494 62 T N 1.661 116.229 114.554 0.024 0.000 2.804 62 T HA 0.765 5.116 4.350 0.003 0.000 0.272 62 T C -0.354 174.372 174.700 0.044 0.000 0.986 62 T CA -0.915 61.207 62.100 0.038 0.000 0.999 62 T CB 1.738 70.624 68.868 0.030 0.000 1.307 62 T HN 0.496 nan 8.240 nan 0.000 0.586 63 T N 1.148 115.744 114.554 0.070 0.000 4.227 63 T HA 0.250 4.601 4.350 0.003 0.000 0.299 63 T C -1.596 173.190 174.700 0.143 0.000 0.686 63 T CA -0.529 61.626 62.100 0.092 0.000 0.900 63 T CB 0.082 68.981 68.868 0.052 0.000 1.229 63 T HN 0.393 nan 8.240 nan 0.000 0.466 64 I N 3.593 124.280 120.570 0.195 0.000 2.362 64 I HA 0.531 4.702 4.170 0.003 0.000 0.289 64 I C 0.402 176.738 176.117 0.366 0.000 0.994 64 I CA -0.834 60.625 61.300 0.265 0.000 1.158 64 I CB 1.210 39.263 38.000 0.089 0.000 1.315 64 I HN 0.671 nan 8.210 nan 0.000 0.451 65 L N 6.687 128.126 121.223 0.361 0.000 4.001 65 L HA -0.211 4.131 4.340 0.003 0.000 0.413 65 L C 1.039 178.112 176.870 0.338 0.000 1.185 65 L CA 1.153 56.218 54.840 0.374 0.000 0.963 65 L CB -2.197 40.125 42.059 0.438 0.000 1.976 65 L HN 1.059 nan 8.230 nan 0.000 0.939 66 G N -2.224 106.673 108.800 0.161 0.000 2.212 66 G HA2 -0.301 3.660 3.960 0.003 0.000 0.255 66 G HA3 -0.301 3.660 3.960 0.003 0.000 0.255 66 G C -0.116 174.552 174.900 -0.387 0.000 1.062 66 G CA 0.068 45.122 45.100 -0.077 0.000 0.815 66 G HN 0.311 nan 8.290 nan 0.000 0.497 67 F N -0.261 119.715 119.950 0.043 0.000 2.536 67 F HA 0.464 4.993 4.527 0.003 0.000 0.322 67 F C 0.427 176.224 175.800 -0.004 0.000 1.144 67 F CA -1.202 56.811 58.000 0.023 0.000 0.924 67 F CB 1.902 40.927 39.000 0.041 0.000 1.181 67 F HN -0.055 nan 8.300 nan 0.000 0.438 68 K N 6.815 127.267 120.400 0.086 0.000 2.171 68 K HA 0.260 4.581 4.320 0.003 0.000 0.274 68 K C -0.382 176.252 176.600 0.057 0.000 1.110 68 K CA -0.177 56.144 56.287 0.057 0.000 0.952 68 K CB -0.184 32.325 32.500 0.014 0.000 1.309 68 K HN 0.815 nan 8.250 nan 0.000 0.414 69 I N 2.027 122.618 120.570 0.034 0.000 2.436 69 I HA -0.000 4.171 4.170 0.003 0.000 0.289 69 I C 1.445 177.540 176.117 -0.036 0.000 1.083 69 I CA -0.408 60.864 61.300 -0.047 0.000 1.372 69 I CB 0.931 38.842 38.000 -0.148 0.000 1.408 69 I HN 0.556 nan 8.210 nan 0.000 0.516 70 S N 6.138 121.817 115.700 -0.035 0.000 2.425 70 S HA -0.267 4.205 4.470 0.003 0.000 0.256 70 S C 0.923 175.516 174.600 -0.012 0.000 1.101 70 S CA 1.781 59.968 58.200 -0.022 0.000 1.188 70 S CB -0.362 62.820 63.200 -0.029 0.000 1.085 70 S HN 0.885 nan 8.310 nan 0.000 0.439 71 M N 0.926 120.514 119.600 -0.021 0.000 2.591 71 M HA 0.498 4.980 4.480 0.003 0.000 0.306 71 M C -2.779 173.517 176.300 -0.007 0.000 1.190 71 M CA -2.237 53.071 55.300 0.014 0.000 0.889 71 M CB 1.205 33.827 32.600 0.035 0.000 1.728 71 M HN -0.053 nan 8.290 nan 0.000 0.458 72 P HA 0.043 nan 4.420 nan 0.000 0.236 72 P C -0.129 177.127 177.300 -0.072 0.000 1.172 72 P CA 0.749 63.862 63.100 0.022 0.000 0.759 72 P CB -0.270 31.520 31.700 0.150 0.000 0.843 73 I N -0.199 120.307 120.570 -0.107 0.000 2.359 73 I HA 0.307 4.479 4.170 0.003 0.000 0.294 73 I C 0.851 176.828 176.117 -0.233 0.000 0.987 73 I CA -0.548 60.657 61.300 -0.158 0.000 1.225 73 I CB 1.213 39.136 38.000 -0.128 0.000 1.366 73 I HN -0.216 nan 8.210 nan 0.000 0.466 74 M N 5.195 124.606 119.600 -0.314 0.000 2.819 74 M HA 0.631 5.113 4.480 0.003 0.000 0.300 74 M C -0.881 175.298 176.300 -0.202 0.000 1.237 74 M CA -0.696 54.343 55.300 -0.435 0.000 0.813 74 M CB 2.136 34.123 32.600 -1.022 0.000 1.755 74 M HN 0.275 nan 8.290 nan 0.000 0.484 75 I N 0.797 121.285 120.570 -0.138 0.000 2.441 75 I HA 0.591 4.763 4.170 0.003 0.000 0.295 75 I C -0.463 175.751 176.117 0.162 0.000 0.994 75 I CA -0.946 60.350 61.300 -0.007 0.000 1.144 75 I CB 1.820 39.779 38.000 -0.069 0.000 1.314 75 I HN 0.648 nan 8.210 nan 0.000 0.445 76 A N 7.689 130.565 122.820 0.093 0.000 2.292 76 A HA 0.594 4.915 4.320 0.003 0.000 0.319 76 A C -2.285 175.263 177.584 -0.060 0.000 1.206 76 A CA -1.689 50.349 52.037 0.002 0.000 0.835 76 A CB 0.236 19.194 19.000 -0.069 0.000 1.164 76 A HN 0.512 nan 8.150 nan 0.000 0.505 77 P HA -0.017 nan 4.420 nan 0.000 0.245 77 P C 0.321 177.585 177.300 -0.061 0.000 1.347 77 P CA 0.603 63.656 63.100 -0.080 0.000 1.314 77 P CB -0.831 30.771 31.700 -0.163 0.000 1.679 78 T N 0.503 115.047 114.554 -0.016 0.000 2.910 78 T HA 0.534 4.886 4.350 0.003 0.000 0.293 78 T C 0.787 175.599 174.700 0.187 0.000 1.015 78 T CA -0.630 61.487 62.100 0.028 0.000 1.094 78 T CB 1.283 70.110 68.868 -0.068 0.000 0.968 78 T HN 0.326 nan 8.240 nan 0.000 0.521 79 A N 3.580 126.614 122.820 0.358 0.000 2.262 79 A HA 0.447 4.769 4.320 0.003 0.000 0.275 79 A C 0.998 178.872 177.584 0.484 0.000 1.402 79 A CA -0.629 51.744 52.037 0.561 0.000 0.817 79 A CB -0.639 18.878 19.000 0.862 0.000 1.271 79 A HN 0.958 nan 8.150 nan 0.000 0.520 80 M N 0.503 120.385 119.600 0.469 0.000 2.882 80 M HA -0.080 4.402 4.480 0.003 0.000 0.389 80 M C 0.812 177.341 176.300 0.382 0.000 1.812 80 M CA 0.742 56.248 55.300 0.344 0.000 1.236 80 M CB -0.344 32.395 32.600 0.232 0.000 2.103 80 M HN 0.653 nan 8.290 nan 0.000 0.475 81 Q N 0.988 120.933 119.800 0.241 0.000 2.188 81 Q HA 0.133 4.474 4.340 0.003 0.000 0.212 81 Q C 1.092 177.165 176.000 0.121 0.000 0.846 81 Q CA -0.063 55.816 55.803 0.125 0.000 0.989 81 Q CB 0.226 28.943 28.738 -0.034 0.000 1.114 81 Q HN 0.639 nan 8.270 nan 0.000 0.488 82 K N 0.506 120.999 120.400 0.154 0.000 2.361 82 K HA 0.221 4.543 4.320 0.003 0.000 0.194 82 K C 1.571 178.260 176.600 0.148 0.000 1.032 82 K CA 0.200 56.557 56.287 0.116 0.000 1.048 82 K CB 0.281 32.851 32.500 0.116 0.000 0.842 82 K HN 0.256 nan 8.250 nan 0.000 0.526 83 M N 0.067 119.781 119.600 0.190 0.000 2.193 83 M HA 0.026 4.508 4.480 0.003 0.000 0.265 83 M C 1.122 177.553 176.300 0.219 0.000 1.071 83 M CA 0.847 56.254 55.300 0.178 0.000 1.140 83 M CB 0.125 32.818 32.600 0.154 0.000 1.369 83 M HN 0.033 nan 8.290 nan 0.000 0.423 84 A N 0.744 123.742 122.820 0.297 0.000 3.168 84 A HA 0.234 4.555 4.320 0.003 0.000 0.260 84 A C -0.541 177.215 177.584 0.286 0.000 1.598 84 A CA -0.118 52.108 52.037 0.314 0.000 1.285 84 A CB -1.031 18.184 19.000 0.358 0.000 1.149 84 A HN 0.608 nan 8.150 nan 0.000 0.630 85 H N -0.005 119.138 119.070 0.120 0.000 4.005 85 H HA -0.073 4.484 4.556 0.003 0.000 0.399 85 H C -3.181 172.189 175.328 0.071 0.000 1.104 85 H CA -0.447 55.653 56.048 0.086 0.000 1.305 85 H CB -1.300 28.508 29.762 0.076 0.000 1.387 85 H HN 0.366 nan 8.280 nan 0.000 0.401 86 P HA 0.122 nan 4.420 nan 0.000 0.257 86 P C 0.345 177.611 177.300 -0.056 0.000 1.359 86 P CA 1.050 64.206 63.100 0.093 0.000 1.239 86 P CB 0.404 32.166 31.700 0.104 0.000 1.549 87 E N 1.878 121.966 120.200 -0.187 0.000 1.555 87 E HA 0.063 4.414 4.350 0.003 0.000 0.232 87 E C 0.877 177.411 176.600 -0.111 0.000 1.063 87 E CA 0.236 56.473 56.400 -0.272 0.000 1.393 87 E CB -0.864 28.494 29.700 -0.570 0.000 4.318 87 E HN 0.358 nan 8.360 nan 0.000 0.821 88 G N 1.466 110.164 108.800 -0.169 0.000 2.337 88 G HA2 0.056 4.017 3.960 0.003 0.000 0.265 88 G HA3 0.056 4.017 3.960 0.003 0.000 0.265 88 G C 0.306 175.250 174.900 0.074 0.000 0.745 88 G CA 1.545 46.622 45.100 -0.038 0.000 1.005 88 G HN 0.444 nan 8.290 nan 0.000 0.323 89 E N 0.989 121.231 120.200 0.070 0.000 3.657 89 E HA -0.223 4.129 4.350 0.003 0.000 0.135 89 E C 1.218 177.868 176.600 0.082 0.000 0.704 89 E CA 0.742 57.193 56.400 0.085 0.000 2.959 89 E CB -1.467 28.307 29.700 0.122 0.000 1.289 89 E HN 0.492 nan 8.360 nan 0.000 0.738 90 Y N 0.434 120.723 120.300 -0.019 0.000 2.114 90 Y HA -0.008 4.543 4.550 0.002 0.000 0.284 90 Y C 2.168 178.043 175.900 -0.042 0.000 1.143 90 Y CA 2.264 60.348 58.100 -0.027 0.000 1.135 90 Y CB -0.108 38.329 38.460 -0.039 0.000 0.980 90 Y HN 0.278 nan 8.280 nan 0.000 0.499 91 A N -1.249 121.645 122.820 0.123 0.000 2.251 91 A HA -0.004 4.318 4.320 0.003 0.000 0.209 91 A C 1.955 179.547 177.584 0.013 0.000 1.187 91 A CA 1.227 53.290 52.037 0.043 0.000 0.823 91 A CB -0.956 18.037 19.000 -0.013 0.000 0.846 91 A HN 0.513 nan 8.150 nan 0.000 0.486 92 T N -3.239 111.319 114.554 0.007 0.000 3.009 92 T HA 0.265 4.616 4.350 0.003 0.000 0.258 92 T C 1.944 176.623 174.700 -0.035 0.000 1.063 92 T CA 0.957 63.045 62.100 -0.019 0.000 1.139 92 T CB -0.239 68.615 68.868 -0.023 0.000 0.890 92 T HN 0.369 nan 8.240 nan 0.000 0.471 93 A N 1.934 124.735 122.820 -0.031 0.000 1.898 93 A HA 0.056 4.378 4.320 0.003 0.000 0.216 93 A C 2.506 180.055 177.584 -0.057 0.000 1.181 93 A CA 1.209 53.207 52.037 -0.064 0.000 0.620 93 A CB -0.646 18.307 19.000 -0.078 0.000 0.819 93 A HN 0.405 nan 8.150 nan 0.000 0.442 94 R N -0.481 120.005 120.500 -0.024 0.000 2.115 94 R HA -0.015 4.327 4.340 0.003 0.000 0.226 94 R C 2.285 178.573 176.300 -0.021 0.000 1.100 94 R CA 1.186 57.277 56.100 -0.015 0.000 0.980 94 R CB -0.310 29.999 30.300 0.016 0.000 0.875 94 R HN 0.455 nan 8.270 nan 0.000 0.445 95 A N 0.782 123.590 122.820 -0.021 0.000 1.873 95 A HA -0.075 4.246 4.320 0.003 0.000 0.215 95 A C 2.316 179.874 177.584 -0.043 0.000 1.186 95 A CA 1.635 53.658 52.037 -0.024 0.000 0.616 95 A CB -0.669 18.317 19.000 -0.022 0.000 0.823 95 A HN 0.467 nan 8.150 nan 0.000 0.442 96 A N -0.693 122.090 122.820 -0.063 0.000 1.898 96 A HA -0.038 4.283 4.320 0.003 0.000 0.216 96 A C 2.440 179.974 177.584 -0.083 0.000 1.181 96 A CA 1.980 53.965 52.037 -0.088 0.000 0.620 96 A CB -0.929 17.999 19.000 -0.119 0.000 0.819 96 A HN 0.436 nan 8.150 nan 0.000 0.442 97 S N -0.049 115.605 115.700 -0.077 0.000 2.365 97 S HA -0.143 4.328 4.470 0.003 0.000 0.225 97 S C 2.266 176.837 174.600 -0.048 0.000 1.039 97 S CA 1.433 59.592 58.200 -0.068 0.000 1.033 97 S CB -0.481 62.681 63.200 -0.062 0.000 0.887 97 S HN 0.813 nan 8.310 nan 0.000 0.447 98 A N 0.882 123.680 122.820 -0.037 0.000 2.015 98 A HA 0.267 4.589 4.320 0.003 0.000 0.219 98 A C 2.094 179.660 177.584 -0.029 0.000 1.163 98 A CA 1.404 53.426 52.037 -0.025 0.000 0.646 98 A CB -0.626 18.365 19.000 -0.016 0.000 0.806 98 A HN 0.509 nan 8.150 nan 0.000 0.448 99 A N -1.598 121.198 122.820 -0.040 0.000 2.238 99 A HA 0.411 4.733 4.320 0.003 0.000 0.208 99 A C 1.821 179.373 177.584 -0.053 0.000 1.177 99 A CA 1.115 53.126 52.037 -0.044 0.000 0.804 99 A CB -1.012 17.957 19.000 -0.052 0.000 0.823 99 A HN 1.773 nan 8.150 nan 0.000 0.482 100 G N -0.978 107.788 108.800 -0.056 0.000 2.180 100 G HA2 -0.306 3.655 3.960 0.003 0.000 0.263 100 G HA3 -0.306 3.655 3.960 0.003 0.000 0.263 100 G C 0.577 175.424 174.900 -0.087 0.000 0.989 100 G CA 1.175 46.239 45.100 -0.059 0.000 0.692 100 G HN 0.633 nan 8.290 nan 0.000 0.526 101 T N -0.051 114.429 114.554 -0.124 0.000 2.886 101 T HA 0.731 5.083 4.350 0.003 0.000 0.259 101 T C 0.620 175.160 174.700 -0.266 0.000 1.125 101 T CA -0.380 61.607 62.100 -0.188 0.000 0.988 101 T CB 0.905 69.653 68.868 -0.199 0.000 2.203 101 T HN 0.126 nan 8.240 nan 0.000 0.552 102 I N 1.611 121.957 120.570 -0.373 0.000 2.562 102 I HA 0.438 4.609 4.170 0.003 0.000 0.301 102 I C -0.535 175.381 176.117 -0.336 0.000 1.003 102 I CA -0.805 60.206 61.300 -0.482 0.000 1.127 102 I CB 1.672 39.169 38.000 -0.838 0.000 1.304 102 I HN 0.443 nan 8.210 nan 0.000 0.446 103 M N 5.812 125.248 119.600 -0.273 0.000 2.023 103 M HA 0.342 4.823 4.480 0.003 0.000 0.325 103 M C -1.167 175.081 176.300 -0.086 0.000 0.963 103 M CA -0.214 54.996 55.300 -0.149 0.000 0.928 103 M CB 0.573 33.104 32.600 -0.115 0.000 1.429 103 M HN 0.513 nan 8.290 nan 0.000 0.404 104 T N 7.079 121.615 114.554 -0.029 0.000 2.743 104 T HA 0.636 4.987 4.350 0.003 0.000 0.293 104 T C -0.021 174.738 174.700 0.098 0.000 0.945 104 T CA -0.527 61.623 62.100 0.084 0.000 1.030 104 T CB 0.473 69.425 68.868 0.140 0.000 0.912 104 T HN 0.706 nan 8.240 nan 0.000 0.483 105 L N 0.740 122.085 121.223 0.202 0.000 2.362 105 L HA 0.912 5.254 4.340 0.003 0.000 0.271 105 L C 0.186 177.093 176.870 0.061 0.000 1.002 105 L CA -1.001 53.968 54.840 0.215 0.000 0.818 105 L CB 1.906 44.177 42.059 0.353 0.000 1.298 105 L HN 0.507 nan 8.230 nan 0.000 0.420 106 S N 1.022 116.699 115.700 -0.039 0.000 2.707 106 S HA 0.377 4.848 4.470 0.003 0.000 0.276 106 S C 0.998 175.507 174.600 -0.151 0.000 1.179 106 S CA -0.023 57.986 58.200 -0.318 0.000 0.992 106 S CB 1.549 64.672 63.200 -0.128 0.000 1.030 106 S HN 0.771 nan 8.310 nan 0.000 0.554 107 S N 0.547 116.144 115.700 -0.171 0.000 2.428 107 S HA 0.019 4.491 4.470 0.003 0.000 0.230 107 S C 0.969 176.142 174.600 0.955 0.000 1.014 107 S CA 0.503 58.997 58.200 0.489 0.000 0.957 107 S CB -0.354 63.219 63.200 0.620 0.000 0.784 107 S HN 0.806 nan 8.310 nan 0.000 0.499 108 W N 2.610 124.217 121.300 0.511 0.000 3.315 108 W HA 0.313 4.974 4.660 0.002 0.000 0.263 108 W C 0.819 177.542 176.519 0.339 0.000 1.336 108 W CA -0.820 56.781 57.345 0.427 0.000 1.544 108 W CB -0.249 29.468 29.460 0.428 0.000 1.068 108 W HN 0.192 nan 8.180 nan 0.000 0.741 109 A N 0.211 123.373 122.820 0.569 0.000 2.351 109 A HA 0.246 4.567 4.320 0.003 0.000 0.257 109 A C 1.302 179.064 177.584 0.297 0.000 1.087 109 A CA 0.246 52.515 52.037 0.387 0.000 0.798 109 A CB 0.588 19.800 19.000 0.354 0.000 1.033 109 A HN 0.248 nan 8.150 nan 0.000 0.488 110 T N 0.006 114.701 114.554 0.236 0.000 2.852 110 T HA 0.037 4.388 4.350 0.003 0.000 0.256 110 T C 0.873 175.674 174.700 0.168 0.000 1.038 110 T CA 1.172 63.384 62.100 0.187 0.000 1.141 110 T CB -0.355 68.615 68.868 0.171 0.000 0.869 110 T HN 0.502 nan 8.240 nan 0.000 0.439 111 S N 2.022 117.828 115.700 0.176 0.000 2.537 111 S HA 0.551 5.022 4.470 0.003 0.000 0.275 111 S C 0.085 174.709 174.600 0.040 0.000 1.272 111 S CA -0.788 57.503 58.200 0.152 0.000 1.050 111 S CB 1.554 64.867 63.200 0.188 0.000 0.961 111 S HN 0.466 nan 8.310 nan 0.000 0.496 112 S N 1.215 116.906 115.700 -0.016 0.000 2.645 112 S HA 0.206 4.677 4.470 0.003 0.000 0.266 112 S C 1.512 175.986 174.600 -0.211 0.000 1.258 112 S CA -0.770 57.362 58.200 -0.112 0.000 0.990 112 S CB 0.355 63.487 63.200 -0.114 0.000 0.967 112 S HN 0.544 nan 8.310 nan 0.000 0.556 113 V N 1.774 121.472 119.914 -0.360 0.000 2.759 113 V HA -0.102 4.019 4.120 0.003 0.000 0.256 113 V C 2.124 178.074 176.094 -0.239 0.000 1.080 113 V CA 1.886 63.920 62.300 -0.444 0.000 1.101 113 V CB -1.719 29.572 31.823 -0.886 0.000 0.698 113 V HN 0.928 nan 8.190 nan 0.000 0.477 114 E N 1.595 121.674 120.200 -0.201 0.000 2.015 114 E HA -0.238 4.113 4.350 0.003 0.000 0.191 114 E C 2.013 178.546 176.600 -0.111 0.000 0.991 114 E CA 1.460 57.786 56.400 -0.123 0.000 0.802 114 E CB -0.524 29.120 29.700 -0.093 0.000 0.759 114 E HN 0.679 nan 8.360 nan 0.000 0.447 115 E N 1.164 121.289 120.200 -0.126 0.000 2.038 115 E HA -0.180 4.172 4.350 0.003 0.000 0.195 115 E C 2.417 178.697 176.600 -0.533 0.000 1.000 115 E CA 1.771 58.080 56.400 -0.152 0.000 0.803 115 E CB -0.182 29.511 29.700 -0.013 0.000 0.750 115 E HN 0.137 nan 8.360 nan 0.000 0.448 116 V N 1.634 121.177 119.914 -0.619 0.000 2.270 116 V HA -0.230 3.892 4.120 0.003 0.000 0.245 116 V C 2.389 178.245 176.094 -0.396 0.000 1.043 116 V CA 1.684 63.514 62.300 -0.783 0.000 1.014 116 V CB -0.939 30.652 31.823 -0.386 0.000 0.645 116 V HN 0.331 nan 8.190 nan 0.000 0.447 117 A N 1.151 123.861 122.820 -0.184 0.000 2.204 117 A HA -0.233 4.088 4.320 0.003 0.000 0.220 117 A C 2.419 179.953 177.584 -0.084 0.000 1.165 117 A CA 2.003 53.980 52.037 -0.100 0.000 0.671 117 A CB -0.775 18.217 19.000 -0.012 0.000 0.792 117 A HN 0.761 nan 8.150 nan 0.000 0.473 118 S N -0.281 115.366 115.700 -0.087 0.000 2.474 118 S HA -0.156 4.316 4.470 0.003 0.000 0.235 118 S C 1.818 176.424 174.600 0.011 0.000 0.997 118 S CA 1.614 59.808 58.200 -0.011 0.000 0.949 118 S CB -1.368 61.862 63.200 0.050 0.000 0.766 118 S HN 0.872 nan 8.310 nan 0.000 0.517 119 T N -1.279 113.268 114.554 -0.012 0.000 2.946 119 T HA 0.343 4.694 4.350 0.003 0.000 0.271 119 T C 1.343 176.039 174.700 -0.008 0.000 1.104 119 T CA 0.754 62.864 62.100 0.017 0.000 1.114 119 T CB -1.318 67.548 68.868 -0.004 0.000 0.867 119 T HN 1.531 nan 8.240 nan 0.000 0.513 120 G N 1.583 110.366 108.800 -0.030 0.000 2.712 120 G HA2 0.031 3.993 3.960 0.003 0.000 0.683 120 G HA3 0.031 3.993 3.960 0.003 0.000 0.683 120 G C -2.783 172.087 174.900 -0.050 0.000 1.320 120 G CA -0.865 44.216 45.100 -0.031 0.000 0.847 120 G HN 0.364 nan 8.290 nan 0.000 0.553 121 P HA 0.324 nan 4.420 nan 0.000 0.247 121 P C 0.617 177.885 177.300 -0.054 0.000 1.103 121 P CA 2.170 65.244 63.100 -0.043 0.000 0.797 121 P CB -0.293 31.391 31.700 -0.026 0.000 0.710 122 G N 2.375 111.131 108.800 -0.073 0.000 2.377 122 G HA2 0.358 4.319 3.960 0.003 0.000 0.297 122 G HA3 0.358 4.319 3.960 0.003 0.000 0.297 122 G C -1.015 173.808 174.900 -0.127 0.000 1.547 122 G CA -0.960 44.088 45.100 -0.086 0.000 0.833 122 G HN 0.347 nan 8.290 nan 0.000 0.583 123 I N 0.791 121.284 120.570 -0.128 0.000 2.496 123 I HA 0.579 4.751 4.170 0.003 0.000 0.285 123 I C 0.715 176.637 176.117 -0.326 0.000 1.080 123 I CA -0.392 60.791 61.300 -0.195 0.000 1.404 123 I CB 0.766 38.657 38.000 -0.182 0.000 1.403 123 I HN 0.654 nan 8.210 nan 0.000 0.539 124 R N 4.479 124.758 120.500 -0.369 0.000 2.629 124 R HA 0.598 4.939 4.340 0.003 0.000 0.266 124 R C -2.011 174.257 176.300 -0.054 0.000 1.051 124 R CA -0.760 55.115 56.100 -0.375 0.000 0.895 124 R CB 1.332 31.390 30.300 -0.404 0.000 1.246 124 R HN 0.279 nan 8.270 nan 0.000 0.459 125 F N 1.043 120.965 119.950 -0.046 0.000 2.557 125 F HA 0.702 5.230 4.527 0.003 0.000 0.336 125 F C -0.381 175.689 175.800 0.450 0.000 1.058 125 F CA -2.020 56.073 58.000 0.154 0.000 0.988 125 F CB 1.346 40.379 39.000 0.054 0.000 1.275 125 F HN 0.497 nan 8.300 nan 0.000 0.488 126 F N 1.451 121.645 119.950 0.407 0.000 2.573 126 F HA 0.278 4.807 4.527 0.003 0.000 0.316 126 F C -0.440 175.346 175.800 -0.023 0.000 1.148 126 F CA -0.748 57.340 58.000 0.145 0.000 0.940 126 F CB 1.486 40.407 39.000 -0.132 0.000 1.214 126 F HN 0.415 nan 8.300 nan 0.000 0.448 127 Q N 6.694 126.040 119.800 -0.755 0.000 2.297 127 Q HA 0.252 4.594 4.340 0.003 0.000 0.267 127 Q C -1.124 174.329 176.000 -0.912 0.000 1.006 127 Q CA -0.159 55.199 55.803 -0.742 0.000 0.896 127 Q CB 1.086 29.392 28.738 -0.720 0.000 1.186 127 Q HN 0.938 nan 8.270 nan 0.000 0.392 128 L N 4.650 125.540 121.223 -0.555 0.000 2.399 128 L HA 0.236 4.577 4.340 0.003 0.000 0.266 128 L C -1.295 175.320 176.870 -0.425 0.000 1.114 128 L CA -0.502 54.110 54.840 -0.379 0.000 0.804 128 L CB 0.544 42.458 42.059 -0.241 0.000 1.146 128 L HN 0.678 nan 8.230 nan 0.000 0.451 129 Y N 3.344 123.412 120.300 -0.387 0.000 2.517 129 Y HA 0.252 4.804 4.550 0.002 0.000 0.346 129 Y C -0.267 175.235 175.900 -0.664 0.000 1.113 129 Y CA -0.730 57.057 58.100 -0.522 0.000 1.295 129 Y CB 1.208 39.265 38.460 -0.672 0.000 1.094 129 Y HN 0.175 nan 8.280 nan 0.000 0.608 130 V N 4.851 124.655 119.914 -0.184 0.000 2.694 130 V HA -0.046 4.076 4.120 0.003 0.000 0.306 130 V C -0.289 175.723 176.094 -0.137 0.000 1.054 130 V CA 0.744 62.965 62.300 -0.132 0.000 1.161 130 V CB 0.080 31.945 31.823 0.071 0.000 0.916 130 V HN 0.412 nan 8.190 nan 0.000 0.490 131 Y N 3.208 123.557 120.300 0.082 0.000 2.650 131 Y HA 0.437 4.989 4.550 0.002 0.000 0.331 131 Y C 1.176 177.064 175.900 -0.020 0.000 1.082 131 Y CA -1.912 56.190 58.100 0.003 0.000 1.171 131 Y CB 0.932 39.390 38.460 -0.003 0.000 1.326 131 Y HN 0.483 nan 8.280 nan 0.000 0.513 132 K N 0.091 120.570 120.400 0.131 0.000 2.032 132 K HA -0.154 4.168 4.320 0.003 0.000 0.218 132 K C -0.573 176.030 176.600 0.005 0.000 1.054 132 K CA 1.954 58.255 56.287 0.023 0.000 0.941 132 K CB -0.149 32.329 32.500 -0.037 0.000 0.720 132 K HN 0.611 nan 8.250 nan 0.000 0.449 133 D N 0.412 120.827 120.400 0.025 0.000 2.217 133 D HA 0.118 4.759 4.640 0.003 0.000 0.243 133 D C 0.165 176.492 176.300 0.045 0.000 1.054 133 D CA -0.287 53.714 54.000 0.002 0.000 0.838 133 D CB 1.405 42.211 40.800 0.010 0.000 1.162 133 D HN -0.017 nan 8.370 nan 0.000 0.472 134 R N 1.883 122.357 120.500 -0.043 0.000 2.555 134 R HA 0.071 4.413 4.340 0.003 0.000 0.272 134 R C 0.477 176.806 176.300 0.049 0.000 1.089 134 R CA -0.169 55.909 56.100 -0.036 0.000 1.126 134 R CB -0.770 29.284 30.300 -0.411 0.000 1.250 134 R HN 0.436 nan 8.270 nan 0.000 0.551 135 N N 0.154 118.903 118.700 0.082 0.000 2.278 135 N HA -0.124 4.618 4.740 0.003 0.000 0.181 135 N C 1.729 177.340 175.510 0.167 0.000 1.023 135 N CA 1.038 54.149 53.050 0.102 0.000 0.862 135 N CB -0.763 37.769 38.487 0.074 0.000 1.003 135 N HN 0.088 nan 8.380 nan 0.000 0.431 136 V N -1.195 118.853 119.914 0.223 0.000 2.427 136 V HA -0.084 4.037 4.120 0.003 0.000 0.248 136 V C 2.013 178.316 176.094 0.348 0.000 1.051 136 V CA 1.052 63.537 62.300 0.308 0.000 1.048 136 V CB -0.958 31.124 31.823 0.432 0.000 0.666 136 V HN 0.126 nan 8.190 nan 0.000 0.456 137 V N 1.337 121.455 119.914 0.340 0.000 2.223 137 V HA -0.201 3.920 4.120 0.003 0.000 0.244 137 V C 3.179 179.436 176.094 0.272 0.000 1.045 137 V CA 2.570 65.051 62.300 0.301 0.000 1.000 137 V CB -1.499 30.516 31.823 0.320 0.000 0.635 137 V HN 0.644 nan 8.190 nan 0.000 0.445 138 A N -0.693 122.329 122.820 0.337 0.000 2.023 138 A HA -0.366 3.956 4.320 0.003 0.000 0.223 138 A C 2.087 179.773 177.584 0.170 0.000 1.180 138 A CA 2.556 54.780 52.037 0.311 0.000 0.659 138 A CB -0.551 18.639 19.000 0.317 0.000 0.817 138 A HN 0.752 nan 8.150 nan 0.000 0.466 139 Q N -1.814 118.074 119.800 0.147 0.000 2.354 139 Q HA 0.150 4.492 4.340 0.003 0.000 0.203 139 Q C 1.974 177.996 176.000 0.037 0.000 0.933 139 Q CA 0.779 56.633 55.803 0.084 0.000 0.901 139 Q CB -0.082 28.706 28.738 0.083 0.000 1.007 139 Q HN 0.617 nan 8.270 nan 0.000 0.495 140 L N 0.080 121.340 121.223 0.063 0.000 2.095 140 L HA -0.071 4.270 4.340 0.003 0.000 0.204 140 L C 2.108 178.963 176.870 -0.026 0.000 1.080 140 L CA 0.831 55.664 54.840 -0.013 0.000 0.759 140 L CB -0.096 42.005 42.059 0.070 0.000 0.914 140 L HN -0.066 nan 8.230 nan 0.000 0.439 141 V N 0.110 120.039 119.914 0.025 0.000 2.332 141 V HA -0.274 3.847 4.120 0.003 0.000 0.248 141 V C 2.231 178.302 176.094 -0.038 0.000 1.055 141 V CA 1.947 64.240 62.300 -0.012 0.000 1.038 141 V CB -0.565 31.232 31.823 -0.043 0.000 0.651 141 V HN 0.437 nan 8.190 nan 0.000 0.450 142 R N -0.884 119.604 120.500 -0.021 0.000 2.356 142 R HA 0.116 4.458 4.340 0.003 0.000 0.234 142 R C 2.087 178.358 176.300 -0.049 0.000 0.929 142 R CA -0.036 56.049 56.100 -0.025 0.000 1.084 142 R CB -0.089 30.212 30.300 0.002 0.000 1.105 142 R HN 0.423 nan 8.270 nan 0.000 0.515 143 R N 0.962 121.403 120.500 -0.098 0.000 2.066 143 R HA 0.083 4.425 4.340 0.003 0.000 0.224 143 R C 0.989 177.179 176.300 -0.183 0.000 1.122 143 R CA 1.022 57.028 56.100 -0.156 0.000 0.974 143 R CB 0.082 30.232 30.300 -0.250 0.000 0.871 143 R HN 0.123 nan 8.270 nan 0.000 0.435 144 A N 2.617 125.288 122.820 -0.247 0.000 2.810 144 A HA 0.034 4.356 4.320 0.003 0.000 0.247 144 A C 0.317 177.915 177.584 0.023 0.000 1.576 144 A CA -0.221 51.704 52.037 -0.187 0.000 1.294 144 A CB -0.778 18.020 19.000 -0.336 0.000 0.976 144 A HN 0.650 nan 8.150 nan 0.000 0.631 145 E N 0.136 120.339 120.200 0.004 0.000 4.452 145 E HA 0.071 4.423 4.350 0.003 0.000 0.538 145 E C 0.619 177.248 176.600 0.048 0.000 0.919 145 E CA -0.868 55.543 56.400 0.019 0.000 3.456 145 E CB -0.014 29.685 29.700 -0.000 0.000 2.092 145 E HN 0.256 nan 8.360 nan 0.000 0.530 146 R N 0.178 120.698 120.500 0.033 0.000 4.980 146 R HA 0.074 4.416 4.340 0.003 0.000 0.190 146 R C 0.250 176.573 176.300 0.040 0.000 2.095 146 R CA 0.440 56.563 56.100 0.038 0.000 1.717 146 R CB -0.677 29.638 30.300 0.025 0.000 1.337 146 R HN 0.529 nan 8.270 nan 0.000 0.820 147 A N -0.238 122.621 122.820 0.065 0.000 1.970 147 A HA 0.317 4.639 4.320 0.003 0.000 0.204 147 A C 0.855 178.478 177.584 0.065 0.000 1.325 147 A CA 0.695 52.775 52.037 0.071 0.000 0.767 147 A CB 0.390 19.465 19.000 0.126 0.000 0.949 147 A HN 0.470 nan 8.150 nan 0.000 0.481 148 G N -1.403 107.470 108.800 0.121 0.000 2.859 148 G HA2 -0.046 3.916 3.960 0.003 0.000 0.251 148 G HA3 -0.046 3.916 3.960 0.003 0.000 0.251 148 G C -0.297 174.599 174.900 -0.005 0.000 0.978 148 G CA -0.198 44.946 45.100 0.073 0.000 1.270 148 G HN 0.277 nan 8.290 nan 0.000 0.601 149 F N 1.518 121.477 119.950 0.016 0.000 2.653 149 F HA 0.243 4.771 4.527 0.002 0.000 0.304 149 F C 1.985 177.808 175.800 0.038 0.000 1.092 149 F CA 0.171 58.209 58.000 0.065 0.000 1.279 149 F CB 0.380 39.419 39.000 0.065 0.000 1.044 149 F HN 0.325 nan 8.300 nan 0.000 0.564 150 K N -0.285 120.149 120.400 0.057 0.000 9.851 150 K HA -0.303 4.018 4.320 0.003 0.000 0.510 150 K C 0.685 177.101 176.600 -0.307 0.000 0.393 150 K CA 1.859 58.086 56.287 -0.099 0.000 1.926 150 K CB -1.859 30.500 32.500 -0.235 0.000 0.782 150 K HN 0.308 nan 8.250 nan 0.000 1.104 151 A N 0.655 123.038 122.820 -0.728 0.000 2.414 151 A HA 0.831 5.152 4.320 0.003 0.000 0.278 151 A C -0.631 176.723 177.584 -0.384 0.000 1.228 151 A CA -0.507 51.117 52.037 -0.687 0.000 0.857 151 A CB 1.290 19.598 19.000 -1.152 0.000 1.389 151 A HN 0.244 nan 8.150 nan 0.000 0.452 152 I N -0.760 119.648 120.570 -0.270 0.000 2.512 152 I HA 0.548 4.719 4.170 0.003 0.000 0.287 152 I C 0.066 176.085 176.117 -0.163 0.000 1.069 152 I CA -0.704 60.506 61.300 -0.149 0.000 1.056 152 I CB 1.907 39.829 38.000 -0.129 0.000 1.229 152 I HN 0.586 nan 8.210 nan 0.000 0.429 153 A N 6.705 129.437 122.820 -0.148 0.000 2.666 153 A HA 0.462 4.783 4.320 0.003 0.000 0.312 153 A C -0.401 177.032 177.584 -0.252 0.000 1.471 153 A CA -0.314 51.620 52.037 -0.171 0.000 1.134 153 A CB -0.099 18.797 19.000 -0.174 0.000 1.129 153 A HN 0.650 nan 8.150 nan 0.000 0.539 154 L N 3.247 124.343 121.223 -0.212 0.000 2.369 154 L HA 0.308 4.650 4.340 0.003 0.000 0.279 154 L C 0.372 177.103 176.870 -0.232 0.000 1.108 154 L CA 0.744 55.445 54.840 -0.232 0.000 0.852 154 L CB 0.619 42.563 42.059 -0.192 0.000 1.169 154 L HN 0.454 nan 8.230 nan 0.000 0.452 155 T N 5.557 119.943 114.554 -0.279 0.000 3.414 155 T HA 0.114 4.465 4.350 0.003 0.000 0.304 155 T C 1.486 176.096 174.700 -0.149 0.000 1.241 155 T CA 0.105 62.073 62.100 -0.219 0.000 1.076 155 T CB -0.232 68.473 68.868 -0.272 0.000 1.134 155 T HN 0.588 nan 8.240 nan 0.000 0.759 156 V N 0.008 119.827 119.914 -0.158 0.000 3.330 156 V HA -0.030 4.091 4.120 0.003 0.000 0.273 156 V C 1.294 177.312 176.094 -0.126 0.000 1.179 156 V CA 1.048 63.241 62.300 -0.177 0.000 1.174 156 V CB -0.704 30.977 31.823 -0.237 0.000 0.794 156 V HN 0.785 nan 8.190 nan 0.000 0.527 157 D N -0.811 119.534 120.400 -0.091 0.000 2.538 157 D HA 0.089 4.731 4.640 0.003 0.000 0.231 157 D C 0.328 176.534 176.300 -0.156 0.000 1.229 157 D CA 0.094 54.038 54.000 -0.093 0.000 0.828 157 D CB 0.345 41.112 40.800 -0.054 0.000 1.035 157 D HN 0.499 nan 8.370 nan 0.000 0.495 158 T N 1.760 116.243 114.554 -0.117 0.000 3.732 158 T HA 0.233 4.585 4.350 0.003 0.000 0.234 158 T C -1.964 172.720 174.700 -0.026 0.000 1.146 158 T CA -0.776 61.257 62.100 -0.111 0.000 1.454 158 T CB 1.850 70.639 68.868 -0.132 0.000 0.910 158 T HN 0.033 nan 8.240 nan 0.000 0.640 159 P HA 0.090 nan 4.420 nan 0.000 0.207 159 P C 0.366 177.655 177.300 -0.018 0.000 1.212 159 P CA 0.278 63.362 63.100 -0.026 0.000 0.914 159 P CB 0.553 32.231 31.700 -0.036 0.000 0.750 160 R N 0.373 120.859 120.500 -0.023 0.000 2.254 160 R HA 0.361 4.702 4.340 0.003 0.000 0.318 160 R C -0.502 175.787 176.300 -0.019 0.000 1.031 160 R CA -0.683 55.408 56.100 -0.014 0.000 0.905 160 R CB 0.115 30.407 30.300 -0.013 0.000 1.050 160 R HN 0.050 nan 8.270 nan 0.000 0.456 161 L N 2.348 123.571 121.223 -0.000 0.000 2.292 161 L HA 0.486 4.828 4.340 0.003 0.000 0.284 161 L C 0.918 177.796 176.870 0.014 0.000 1.065 161 L CA -0.710 54.130 54.840 -0.001 0.000 0.806 161 L CB 0.718 42.816 42.059 0.065 0.000 1.175 161 L HN 0.602 nan 8.230 nan 0.000 0.431 162 G N 1.670 110.466 108.800 -0.007 0.000 2.281 162 G HA2 -0.158 3.804 3.960 0.003 0.000 0.236 162 G HA3 -0.158 3.804 3.960 0.003 0.000 0.236 162 G C 0.334 175.260 174.900 0.044 0.000 1.053 162 G CA -0.278 44.833 45.100 0.017 0.000 0.874 162 G HN 0.864 nan 8.290 nan 0.000 0.450 163 R N 2.543 123.068 120.500 0.041 0.000 4.138 163 R HA 0.040 4.382 4.340 0.003 0.000 0.206 163 R C 0.648 176.982 176.300 0.056 0.000 1.667 163 R CA -0.665 55.466 56.100 0.050 0.000 1.481 163 R CB -0.107 30.221 30.300 0.047 0.000 1.388 163 R HN 0.558 nan 8.270 nan 0.000 0.776 164 R N 1.781 122.319 120.500 0.064 0.000 2.402 164 R HA -0.008 4.334 4.340 0.003 0.000 0.331 164 R C 0.188 176.533 176.300 0.075 0.000 1.040 164 R CA -0.050 56.088 56.100 0.064 0.000 0.980 164 R CB 0.336 30.674 30.300 0.063 0.000 0.967 164 R HN 0.319 nan 8.270 nan 0.000 0.440 165 E N 3.510 123.751 120.200 0.067 0.000 1.916 165 E HA -0.313 4.038 4.350 0.003 0.000 0.229 165 E C 1.667 178.313 176.600 0.078 0.000 0.921 165 E CA 2.830 59.271 56.400 0.069 0.000 0.879 165 E CB -0.413 29.327 29.700 0.066 0.000 0.807 165 E HN 0.714 nan 8.360 nan 0.000 0.586 166 A N 0.223 123.088 122.820 0.076 0.000 1.745 166 A HA -0.508 3.814 4.320 0.003 0.000 0.339 166 A C 1.844 179.485 177.584 0.094 0.000 4.536 166 A CA 3.653 55.739 52.037 0.081 0.000 1.018 166 A CB -2.322 16.727 19.000 0.082 0.000 0.591 166 A HN 0.634 nan 8.150 nan 0.000 0.481 167 D N -0.099 120.376 120.400 0.126 0.000 2.370 167 D HA -0.240 4.402 4.640 0.003 0.000 0.190 167 D C 1.355 177.738 176.300 0.138 0.000 1.019 167 D CA 2.409 56.515 54.000 0.176 0.000 0.869 167 D CB -0.578 40.363 40.800 0.236 0.000 0.944 167 D HN 0.877 nan 8.370 nan 0.000 0.456 168 I N -1.964 118.667 120.570 0.101 0.000 3.688 168 I HA 0.186 4.358 4.170 0.003 0.000 0.307 168 I C 1.074 177.224 176.117 0.056 0.000 1.287 168 I CA 0.387 61.730 61.300 0.071 0.000 1.192 168 I CB -0.260 37.772 38.000 0.054 0.000 1.043 168 I HN -0.088 nan 8.210 nan 0.000 0.442 169 K N 0.371 120.806 120.400 0.059 0.000 2.494 169 K HA 0.281 4.603 4.320 0.003 0.000 0.201 169 K C 0.184 176.812 176.600 0.047 0.000 1.338 169 K CA -0.071 56.245 56.287 0.047 0.000 0.935 169 K CB 0.403 32.931 32.500 0.046 0.000 1.514 169 K HN 0.153 nan 8.250 nan 0.000 0.490 170 N N 3.120 121.853 118.700 0.056 0.000 3.322 170 N HA 0.113 4.854 4.740 0.003 0.000 0.290 170 N C -1.027 174.527 175.510 0.073 0.000 1.297 170 N CA -0.021 53.060 53.050 0.051 0.000 1.167 170 N CB 0.551 39.065 38.487 0.044 0.000 1.434 170 N HN 0.069 nan 8.380 nan 0.000 0.526 171 R N 0.887 121.430 120.500 0.072 0.000 2.763 171 R HA -0.095 4.247 4.340 0.003 0.000 0.348 171 R C 0.154 176.543 176.300 0.148 0.000 0.826 171 R CA -0.005 56.150 56.100 0.092 0.000 1.109 171 R CB -0.375 29.957 30.300 0.054 0.000 0.889 171 R HN 0.237 nan 8.270 nan 0.000 0.402 172 F N 4.987 124.926 119.950 -0.018 0.000 2.474 172 F HA -0.051 4.478 4.527 0.004 0.000 0.375 172 F C -0.101 175.654 175.800 -0.075 0.000 1.090 172 F CA -0.472 57.498 58.000 -0.050 0.000 1.044 172 F CB 0.031 38.999 39.000 -0.054 0.000 1.018 172 F HN 0.131 nan 8.300 nan 0.000 0.560 173 V N 7.990 128.157 119.914 0.421 0.000 2.405 173 V HA 0.045 4.167 4.120 0.003 0.000 0.264 173 V C 0.524 176.837 176.094 0.366 0.000 1.048 173 V CA -0.766 61.670 62.300 0.227 0.000 0.966 173 V CB 0.748 32.635 31.823 0.105 0.000 1.015 173 V HN 0.349 nan 8.190 nan 0.000 0.477 174 L N 7.573 128.904 121.223 0.179 0.000 2.385 174 L HA 0.277 4.619 4.340 0.003 0.000 0.285 174 L C -1.967 174.971 176.870 0.114 0.000 1.125 174 L CA -1.354 53.590 54.840 0.175 0.000 0.890 174 L CB 0.109 42.084 42.059 -0.140 0.000 1.251 174 L HN 0.475 nan 8.230 nan 0.000 0.445 175 P HA -0.125 nan 4.420 nan 0.000 0.214 175 P C -1.404 175.956 177.300 0.100 0.000 0.970 175 P CA -0.492 62.663 63.100 0.092 0.000 1.047 175 P CB -0.138 31.618 31.700 0.094 0.000 1.015 176 P HA -0.321 nan 4.420 nan 0.000 0.230 176 P C 1.336 178.739 177.300 0.171 0.000 1.124 176 P CA 1.784 64.924 63.100 0.067 0.000 0.985 176 P CB -0.359 31.336 31.700 -0.008 0.000 0.774 177 F N -0.132 119.829 119.950 0.018 0.000 2.039 177 F HA -0.001 4.528 4.527 0.002 0.000 0.294 177 F C 1.817 177.633 175.800 0.026 0.000 1.130 177 F CA 0.098 58.110 58.000 0.020 0.000 1.189 177 F CB -1.248 37.765 39.000 0.022 0.000 0.983 177 F HN -0.140 nan 8.300 nan 0.000 0.471 178 L N 2.287 123.657 121.223 0.245 0.000 2.540 178 L HA 0.079 4.421 4.340 0.003 0.000 0.276 178 L C 0.167 177.095 176.870 0.097 0.000 1.212 178 L CA 0.766 55.682 54.840 0.128 0.000 0.893 178 L CB -0.179 41.958 42.059 0.130 0.000 1.138 178 L HN 0.402 nan 8.230 nan 0.000 0.491 179 T N 2.492 117.090 114.554 0.073 0.000 2.916 179 T HA 0.557 4.908 4.350 0.003 0.000 0.292 179 T C -0.080 174.672 174.700 0.087 0.000 1.064 179 T CA -0.927 61.213 62.100 0.067 0.000 1.011 179 T CB 1.537 70.437 68.868 0.053 0.000 1.152 179 T HN 0.383 nan 8.240 nan 0.000 0.510 180 L N 2.045 123.324 121.223 0.093 0.000 2.536 180 L HA 0.394 4.735 4.340 0.003 0.000 0.242 180 L C 1.443 178.410 176.870 0.160 0.000 1.280 180 L CA -0.328 54.602 54.840 0.151 0.000 1.221 180 L CB -0.671 41.488 42.059 0.167 0.000 1.449 180 L HN 0.717 nan 8.230 nan 0.000 0.405 181 K N 0.225 120.697 120.400 0.121 0.000 2.589 181 K HA -0.163 4.158 4.320 0.003 0.000 0.195 181 K C 1.682 178.312 176.600 0.049 0.000 1.042 181 K CA 0.396 56.731 56.287 0.081 0.000 0.940 181 K CB -0.172 32.372 32.500 0.072 0.000 0.776 181 K HN 0.471 nan 8.250 nan 0.000 0.487 182 N N -0.287 118.469 118.700 0.093 0.000 2.409 182 N HA -0.048 4.694 4.740 0.003 0.000 0.179 182 N C 0.581 175.914 175.510 -0.295 0.000 1.032 182 N CA 1.100 54.110 53.050 -0.067 0.000 0.898 182 N CB 0.309 38.839 38.487 0.070 0.000 0.971 182 N HN 0.180 nan 8.380 nan 0.000 0.441 183 F N -0.395 119.582 119.950 0.045 0.000 2.570 183 F HA 0.196 4.724 4.527 0.002 0.000 0.290 183 F C 1.550 177.279 175.800 -0.118 0.000 0.910 183 F CA 0.163 58.121 58.000 -0.069 0.000 1.119 183 F CB -0.023 38.873 39.000 -0.174 0.000 0.922 183 F HN -0.101 nan 8.300 nan 0.000 0.703 184 E N 1.331 121.618 120.200 0.146 0.000 5.006 184 E HA -0.244 4.108 4.350 0.003 0.000 0.214 184 E C 0.346 176.944 176.600 -0.003 0.000 0.970 184 E CA 1.665 58.099 56.400 0.058 0.000 1.705 184 E CB -1.456 28.267 29.700 0.039 0.000 1.789 184 E HN 0.632 nan 8.360 nan 0.000 0.384 185 G N -0.237 108.525 108.800 -0.063 0.000 2.030 185 G HA2 0.477 4.438 3.960 0.003 0.000 0.309 185 G HA3 0.477 4.438 3.960 0.003 0.000 0.309 185 G C 0.065 174.897 174.900 -0.113 0.000 1.668 185 G CA -0.006 45.041 45.100 -0.088 0.000 0.926 185 G HN 0.109 nan 8.290 nan 0.000 0.652 186 I N 0.405 120.862 120.570 -0.189 0.000 4.083 186 I HA 0.343 4.515 4.170 0.003 0.000 0.240 186 I C 0.443 176.623 176.117 0.106 0.000 1.088 186 I CA -0.084 61.187 61.300 -0.048 0.000 1.651 186 I CB 0.091 38.037 38.000 -0.090 0.000 1.573 186 I HN 0.539 nan 8.210 nan 0.000 0.451 187 D N -0.082 120.467 120.400 0.249 0.000 10.890 187 D HA -0.154 4.488 4.640 0.003 0.000 0.359 187 D C -0.364 176.009 176.300 0.121 0.000 3.118 187 D CA 0.456 54.555 54.000 0.164 0.000 2.613 187 D CB 0.198 41.055 40.800 0.094 0.000 1.178 187 D HN 0.022 nan 8.370 nan 0.000 0.941 188 L N 0.093 121.362 121.223 0.077 0.000 2.511 188 L HA 0.642 4.984 4.340 0.003 0.000 0.184 188 L C 1.080 177.977 176.870 0.046 0.000 1.382 188 L CA 1.529 56.404 54.840 0.057 0.000 3.034 188 L CB -0.172 41.906 42.059 0.032 0.000 2.913 188 L HN 0.640 nan 8.230 nan 0.000 1.071 189 G N 0.051 108.869 108.800 0.030 0.000 2.413 189 G HA2 0.467 4.428 3.960 0.003 0.000 0.285 189 G HA3 0.467 4.428 3.960 0.003 0.000 0.285 189 G C -1.614 173.295 174.900 0.016 0.000 1.337 189 G CA -0.392 44.722 45.100 0.025 0.000 1.324 189 G HN 0.316 nan 8.290 nan 0.000 0.611 199 L N -1.343 119.902 121.223 0.038 0.000 2.798 199 L HA 0.825 5.166 4.340 0.003 0.000 0.230 199 L C 2.106 178.976 176.870 -0.001 0.000 1.868 199 L CA 0.399 55.254 54.840 0.025 0.000 2.126 199 L CB -0.876 41.191 42.059 0.014 0.000 2.569 199 L HN 0.781 nan 8.230 nan 0.000 0.592 200 S N -0.834 114.835 115.700 -0.052 0.000 2.938 200 S HA -0.343 4.129 4.470 0.003 0.000 0.383 200 S C 1.367 175.843 174.600 -0.207 0.000 1.557 200 S CA 2.506 60.619 58.200 -0.146 0.000 1.072 200 S CB -1.569 61.548 63.200 -0.139 0.000 1.155 200 S HN 0.711 nan 8.310 nan 0.000 0.463 201 S N -0.380 115.231 115.700 -0.149 0.000 2.588 201 S HA 0.365 4.836 4.470 0.003 0.000 0.245 201 S C 0.583 175.082 174.600 -0.169 0.000 1.021 201 S CA -0.166 57.924 58.200 -0.183 0.000 1.006 201 S CB 0.319 63.420 63.200 -0.166 0.000 0.830 201 S HN 0.632 nan 8.310 nan 0.000 0.468 202 Y N 2.159 122.322 120.300 -0.228 0.000 2.266 202 Y HA 0.017 4.568 4.550 0.002 0.000 0.294 202 Y C 1.963 177.647 175.900 -0.361 0.000 1.127 202 Y CA 1.215 59.172 58.100 -0.237 0.000 1.140 202 Y CB -0.666 37.680 38.460 -0.189 0.000 1.071 202 Y HN 0.123 nan 8.280 nan 0.000 0.525 203 V N -0.153 119.747 119.914 -0.022 0.000 2.594 203 V HA 0.016 4.138 4.120 0.003 0.000 0.253 203 V C 1.836 177.665 176.094 -0.441 0.000 1.069 203 V CA 1.570 63.729 62.300 -0.236 0.000 1.082 203 V CB -1.761 29.864 31.823 -0.329 0.000 0.680 203 V HN 0.501 nan 8.190 nan 0.000 0.469 204 A N 0.089 122.675 122.820 -0.390 0.000 2.684 204 A HA 0.703 5.024 4.320 0.003 0.000 0.288 204 A C 1.330 178.738 177.584 -0.293 0.000 1.337 204 A CA 0.416 52.259 52.037 -0.323 0.000 0.946 204 A CB -0.516 18.299 19.000 -0.308 0.000 1.093 204 A HN 0.764 nan 8.150 nan 0.000 0.543 205 G N -1.546 107.010 108.800 -0.406 0.000 4.213 205 G HA2 0.398 4.360 3.960 0.003 0.000 0.274 205 G HA3 0.398 4.360 3.960 0.003 0.000 0.274 205 G C -0.169 174.352 174.900 -0.631 0.000 1.033 205 G CA 0.073 44.909 45.100 -0.440 0.000 0.822 205 G HN 0.202 nan 8.290 nan 0.000 0.432 206 Q N 0.001 119.377 119.800 -0.707 0.000 2.403 206 Q HA 0.659 5.001 4.340 0.003 0.000 0.267 206 Q C -1.563 174.104 176.000 -0.555 0.000 0.991 206 Q CA -0.305 55.003 55.803 -0.824 0.000 0.906 206 Q CB 2.858 30.689 28.738 -1.513 0.000 1.422 206 Q HN 0.288 nan 8.270 nan 0.000 0.400 207 I N 0.828 121.359 120.570 -0.066 0.000 2.010 207 I HA 0.023 4.195 4.170 0.003 0.000 0.319 207 I C -1.905 174.276 176.117 0.106 0.000 2.701 207 I CA -0.359 61.115 61.300 0.289 0.000 0.947 207 I CB 1.866 39.957 38.000 0.151 0.000 2.027 207 I HN 0.550 nan 8.210 nan 0.000 0.685 208 D N 2.475 122.928 120.400 0.088 0.000 2.462 208 D HA 0.414 5.055 4.640 0.003 0.000 0.245 208 D C 0.319 176.624 176.300 0.007 0.000 1.122 208 D CA -0.385 53.634 54.000 0.031 0.000 0.864 208 D CB 1.303 42.123 40.800 0.032 0.000 1.098 208 D HN 0.289 nan 8.370 nan 0.000 0.541 209 R N 1.028 121.524 120.500 -0.007 0.000 2.357 209 R HA 0.050 4.392 4.340 0.003 0.000 0.202 209 R C 0.379 176.666 176.300 -0.022 0.000 1.047 209 R CA 0.517 56.607 56.100 -0.016 0.000 1.034 209 R CB 0.198 30.487 30.300 -0.019 0.000 0.875 209 R HN 0.122 nan 8.270 nan 0.000 0.473 210 S N 0.517 116.205 115.700 -0.020 0.000 2.581 210 S HA 0.212 4.683 4.470 0.003 0.000 0.245 210 S C -0.168 174.414 174.600 -0.029 0.000 1.115 210 S CA -0.440 57.747 58.200 -0.022 0.000 1.093 210 S CB 0.324 63.515 63.200 -0.015 0.000 0.853 210 S HN 0.230 nan 8.310 nan 0.000 0.479 211 L N 3.257 124.453 121.223 -0.044 0.000 2.462 211 L HA 0.252 4.594 4.340 0.003 0.000 0.272 211 L C 0.059 176.851 176.870 -0.130 0.000 1.166 211 L CA 0.396 55.198 54.840 -0.063 0.000 0.880 211 L CB 0.543 42.554 42.059 -0.080 0.000 1.142 211 L HN 0.382 nan 8.230 nan 0.000 0.473 212 S N 1.784 117.415 115.700 -0.116 0.000 2.697 212 S HA 0.315 4.786 4.470 0.003 0.000 0.289 212 S C -0.274 174.221 174.600 -0.175 0.000 1.149 212 S CA -0.864 57.231 58.200 -0.176 0.000 0.850 212 S CB 0.747 63.935 63.200 -0.021 0.000 1.151 212 S HN 0.641 nan 8.310 nan 0.000 0.491 213 W N 1.594 122.891 121.300 -0.005 0.000 2.982 213 W HA 0.121 4.783 4.660 0.002 0.000 0.239 213 W C 1.900 178.491 176.519 0.120 0.000 1.303 213 W CA 0.418 57.756 57.345 -0.012 0.000 1.448 213 W CB -0.243 29.087 29.460 -0.217 0.000 1.133 213 W HN 0.858 nan 8.180 nan 0.000 0.698 214 K N -1.314 119.234 120.400 0.247 0.000 2.335 214 K HA 0.082 4.403 4.320 0.003 0.000 0.195 214 K C 1.295 178.022 176.600 0.213 0.000 1.058 214 K CA 0.787 57.203 56.287 0.215 0.000 0.988 214 K CB -0.175 32.419 32.500 0.157 0.000 0.880 214 K HN -0.118 nan 8.250 nan 0.000 0.513 215 D N 0.925 121.442 120.400 0.195 0.000 2.183 215 D HA -0.056 4.586 4.640 0.003 0.000 0.205 215 D C 1.886 178.343 176.300 0.262 0.000 0.962 215 D CA 0.626 54.818 54.000 0.319 0.000 0.849 215 D CB 0.248 41.200 40.800 0.255 0.000 0.978 215 D HN 0.033 nan 8.370 nan 0.000 0.488 216 V N 1.369 121.355 119.914 0.120 0.000 2.469 216 V HA -0.272 3.849 4.120 0.003 0.000 0.251 216 V C 2.324 178.479 176.094 0.101 0.000 1.064 216 V CA 1.956 64.291 62.300 0.060 0.000 1.066 216 V CB -0.384 31.507 31.823 0.114 0.000 0.667 216 V HN 0.149 nan 8.190 nan 0.000 0.461 217 A N -0.607 122.323 122.820 0.184 0.000 1.845 217 A HA -0.271 4.050 4.320 0.003 0.000 0.215 217 A C 1.932 179.595 177.584 0.133 0.000 1.195 217 A CA 2.011 54.148 52.037 0.167 0.000 0.616 217 A CB -1.125 17.990 19.000 0.193 0.000 0.832 217 A HN 0.826 nan 8.150 nan 0.000 0.443 218 W N 0.980 122.307 121.300 0.045 0.000 2.315 218 W HA -0.243 4.418 4.660 0.002 0.000 0.323 218 W C 1.629 178.161 176.519 0.023 0.000 1.233 218 W CA 2.056 59.418 57.345 0.029 0.000 1.267 218 W CB -1.046 28.427 29.460 0.022 0.000 1.160 218 W HN 0.244 nan 8.180 nan 0.000 0.474 219 L N 0.864 121.507 121.223 -0.967 0.000 2.123 219 L HA -0.401 3.941 4.340 0.003 0.000 0.217 219 L C 2.822 179.367 176.870 -0.542 0.000 1.081 219 L CA 2.303 56.464 54.840 -1.132 0.000 0.772 219 L CB -1.169 40.448 42.059 -0.737 0.000 0.890 219 L HN 0.260 nan 8.230 nan 0.000 0.437 220 Q N -0.879 118.751 119.800 -0.283 0.000 2.124 220 Q HA -0.179 4.162 4.340 0.003 0.000 0.202 220 Q C 2.036 177.973 176.000 -0.106 0.000 0.977 220 Q CA 1.955 57.673 55.803 -0.142 0.000 0.850 220 Q CB -0.251 28.456 28.738 -0.052 0.000 0.901 220 Q HN 0.688 nan 8.270 nan 0.000 0.429 221 T N -1.716 112.789 114.554 -0.083 0.000 3.194 221 T HA 0.094 4.445 4.350 0.003 0.000 0.251 221 T C 1.386 176.073 174.700 -0.021 0.000 1.132 221 T CA 0.074 62.166 62.100 -0.014 0.000 1.028 221 T CB -0.263 68.640 68.868 0.058 0.000 0.976 221 T HN 0.424 nan 8.240 nan 0.000 0.535 222 I N -1.821 118.678 120.570 -0.117 0.000 4.081 222 I HA 0.489 4.661 4.170 0.003 0.000 0.333 222 I C -0.012 176.047 176.117 -0.098 0.000 1.413 222 I CA -0.349 60.900 61.300 -0.085 0.000 1.110 222 I CB 0.858 38.778 38.000 -0.133 0.000 1.082 222 I HN 0.197 nan 8.210 nan 0.000 0.402 223 T N -2.055 112.438 114.554 -0.101 0.000 2.640 223 T HA 0.212 4.564 4.350 0.003 0.000 0.279 223 T C -0.484 174.174 174.700 -0.070 0.000 1.995 223 T CA 0.293 62.345 62.100 -0.081 0.000 0.943 223 T CB 1.033 69.834 68.868 -0.111 0.000 2.141 223 T HN 0.102 nan 8.240 nan 0.000 0.444 224 S N -0.937 114.729 115.700 -0.057 0.000 4.163 224 S HA 0.465 4.936 4.470 0.003 0.000 0.164 224 S C -0.151 174.415 174.600 -0.056 0.000 0.896 224 S CA 0.523 58.697 58.200 -0.042 0.000 1.125 224 S CB -0.714 62.475 63.200 -0.018 0.000 1.698 224 S HN 0.954 nan 8.310 nan 0.000 0.817 225 L N 2.301 123.497 121.223 -0.045 0.000 4.060 225 L HA -0.113 4.228 4.340 0.003 0.000 0.467 225 L C -2.305 174.492 176.870 -0.121 0.000 1.157 225 L CA -0.291 54.506 54.840 -0.072 0.000 0.719 225 L CB -1.862 40.155 42.059 -0.071 0.000 1.606 225 L HN 0.367 nan 8.230 nan 0.000 0.822 226 P HA -0.205 nan 4.420 nan 0.000 0.065 226 P C 0.197 177.432 177.300 -0.109 0.000 0.725 226 P CA 0.881 63.933 63.100 -0.080 0.000 1.040 226 P CB -0.196 31.463 31.700 -0.068 0.000 1.792 227 I N 4.048 124.573 120.570 -0.076 0.000 2.573 227 I HA -0.044 4.128 4.170 0.003 0.000 0.295 227 I C 1.135 177.233 176.117 -0.031 0.000 1.141 227 I CA 0.274 61.527 61.300 -0.078 0.000 1.364 227 I CB -0.449 37.504 38.000 -0.078 0.000 1.447 227 I HN 0.163 nan 8.210 nan 0.000 0.571 228 L N 7.204 128.405 121.223 -0.038 0.000 2.472 228 L HA 0.232 4.574 4.340 0.003 0.000 0.260 228 L C 0.406 177.274 176.870 -0.004 0.000 1.209 228 L CA -0.316 54.538 54.840 0.024 0.000 0.817 228 L CB 0.650 42.743 42.059 0.057 0.000 1.106 228 L HN 0.146 nan 8.230 nan 0.000 0.479 229 V N 1.584 121.516 119.914 0.031 0.000 2.277 229 V HA 0.260 4.381 4.120 0.003 0.000 0.269 229 V C 0.337 176.416 176.094 -0.024 0.000 1.036 229 V CA -0.780 61.525 62.300 0.008 0.000 0.821 229 V CB 0.737 32.615 31.823 0.092 0.000 1.052 229 V HN 0.651 nan 8.190 nan 0.000 0.462 230 K N 3.657 124.006 120.400 -0.084 0.000 2.263 230 K HA 0.589 4.911 4.320 0.003 0.000 0.282 230 K C 0.499 177.057 176.600 -0.071 0.000 1.089 230 K CA 0.406 56.631 56.287 -0.103 0.000 0.907 230 K CB 0.552 32.948 32.500 -0.173 0.000 1.148 230 K HN 0.961 nan 8.250 nan 0.000 0.470 231 G N 2.466 111.243 108.800 -0.037 0.000 2.857 231 G HA2 -0.040 3.921 3.960 0.003 0.000 0.166 231 G HA3 -0.040 3.921 3.960 0.003 0.000 0.166 231 G C -1.105 173.794 174.900 -0.002 0.000 1.060 231 G CA -0.463 44.630 45.100 -0.012 0.000 0.976 231 G HN 0.450 nan 8.290 nan 0.000 0.549 232 V N 0.643 120.561 119.914 0.007 0.000 2.962 232 V HA 0.837 4.959 4.120 0.003 0.000 0.313 232 V C 0.745 176.842 176.094 0.006 0.000 1.099 232 V CA -0.371 61.941 62.300 0.019 0.000 0.971 232 V CB 2.096 33.939 31.823 0.034 0.000 1.028 232 V HN 1.001 nan 8.190 nan 0.000 0.430 233 I N -0.647 119.926 120.570 0.004 0.000 3.690 233 I HA 0.476 4.647 4.170 0.003 0.000 0.331 233 I C -0.218 175.889 176.117 -0.018 0.000 1.379 233 I CA 0.056 61.349 61.300 -0.011 0.000 0.974 233 I CB 0.915 38.914 38.000 -0.002 0.000 1.909 233 I HN 0.640 nan 8.210 nan 0.000 0.698 234 T N 0.076 114.623 114.554 -0.011 0.000 2.840 234 T HA 0.706 5.057 4.350 0.003 0.000 0.317 234 T C -0.025 174.666 174.700 -0.015 0.000 1.401 234 T CA 0.327 62.417 62.100 -0.016 0.000 1.028 234 T CB 2.025 70.890 68.868 -0.004 0.000 1.317 234 T HN 0.168 nan 8.240 nan 0.000 0.495 235 A N 1.477 124.281 122.820 -0.026 0.000 2.345 235 A HA 0.361 4.682 4.320 0.003 0.000 0.225 235 A C 1.290 178.854 177.584 -0.034 0.000 1.243 235 A CA 0.375 52.394 52.037 -0.031 0.000 0.875 235 A CB -0.370 18.608 19.000 -0.037 0.000 0.929 235 A HN 0.785 nan 8.150 nan 0.000 0.502 236 E N 0.137 120.322 120.200 -0.024 0.000 2.318 236 E HA -0.007 4.345 4.350 0.003 0.000 0.193 236 E C 0.649 177.220 176.600 -0.049 0.000 0.998 236 E CA 0.778 57.158 56.400 -0.033 0.000 0.859 236 E CB 0.176 29.866 29.700 -0.016 0.000 0.812 236 E HN 0.515 nan 8.360 nan 0.000 0.492 237 D N -0.769 119.626 120.400 -0.008 0.000 2.398 237 D HA 0.196 4.838 4.640 0.003 0.000 0.210 237 D C 1.063 177.360 176.300 -0.004 0.000 1.094 237 D CA 0.220 54.236 54.000 0.027 0.000 0.839 237 D CB 0.911 41.837 40.800 0.210 0.000 0.963 237 D HN 0.123 nan 8.370 nan 0.000 0.506 238 A N 1.906 124.707 122.820 -0.033 0.000 1.859 238 A HA -0.087 4.234 4.320 0.003 0.000 0.212 238 A C 2.189 179.728 177.584 -0.075 0.000 1.238 238 A CA 0.427 52.445 52.037 -0.032 0.000 0.613 238 A CB -0.296 18.688 19.000 -0.027 0.000 0.904 238 A HN 0.127 nan 8.150 nan 0.000 0.457 239 R N -0.387 120.064 120.500 -0.082 0.000 2.159 239 R HA -0.039 4.303 4.340 0.003 0.000 0.237 239 R C 1.618 177.835 176.300 -0.137 0.000 1.131 239 R CA 1.391 57.439 56.100 -0.086 0.000 0.982 239 R CB -0.642 29.616 30.300 -0.070 0.000 0.868 239 R HN 0.343 nan 8.270 nan 0.000 0.453 240 L N 1.308 122.393 121.223 -0.230 0.000 2.131 240 L HA -0.010 4.332 4.340 0.003 0.000 0.210 240 L C 2.375 178.902 176.870 -0.570 0.000 1.092 240 L CA 1.956 56.518 54.840 -0.463 0.000 0.759 240 L CB -1.159 40.479 42.059 -0.702 0.000 0.903 240 L HN 0.411 nan 8.230 nan 0.000 0.435 241 A N -1.792 120.820 122.820 -0.346 0.000 2.119 241 A HA -0.036 4.286 4.320 0.003 0.000 0.217 241 A C 2.208 179.779 177.584 -0.021 0.000 1.153 241 A CA 1.171 53.131 52.037 -0.128 0.000 0.692 241 A CB -0.163 18.863 19.000 0.045 0.000 0.799 241 A HN 0.266 nan 8.150 nan 0.000 0.458 242 V N -0.974 118.915 119.914 -0.043 0.000 2.949 242 V HA -0.127 3.995 4.120 0.003 0.000 0.245 242 V C 2.301 178.391 176.094 -0.007 0.000 1.086 242 V CA 1.152 63.445 62.300 -0.012 0.000 1.097 242 V CB -0.519 31.291 31.823 -0.023 0.000 0.762 242 V HN 0.553 nan 8.190 nan 0.000 0.470 243 Q N -0.122 119.667 119.800 -0.018 0.000 2.181 243 Q HA -0.163 4.178 4.340 0.003 0.000 0.205 243 Q C 0.773 176.768 176.000 -0.008 0.000 0.980 243 Q CA 1.234 57.034 55.803 -0.006 0.000 0.862 243 Q CB -0.067 28.694 28.738 0.038 0.000 0.905 243 Q HN 0.722 nan 8.270 nan 0.000 0.429 244 H N -0.544 118.450 119.070 -0.128 0.000 2.421 244 H HA 0.235 4.792 4.556 0.003 0.000 0.241 244 H C -0.044 175.304 175.328 0.034 0.000 1.428 244 H CA -0.326 55.704 56.048 -0.030 0.000 1.136 244 H CB 0.081 29.856 29.762 0.021 0.000 1.612 244 H HN 0.273 nan 8.280 nan 0.000 0.537 245 G N 1.642 110.493 108.800 0.084 0.000 2.381 245 G HA2 -0.040 3.921 3.960 0.003 0.000 0.206 245 G HA3 -0.040 3.921 3.960 0.003 0.000 0.206 245 G C -0.061 174.884 174.900 0.075 0.000 0.274 245 G CA 0.506 45.643 45.100 0.061 0.000 1.035 245 G HN 0.770 nan 8.290 nan 0.000 0.449 246 A N 1.273 124.130 122.820 0.063 0.000 2.438 246 A HA 1.135 5.457 4.320 0.003 0.000 0.301 246 A C -0.219 177.397 177.584 0.054 0.000 1.101 246 A CA 0.005 52.078 52.037 0.061 0.000 0.621 246 A CB 0.516 19.568 19.000 0.087 0.000 1.350 246 A HN 2.696 nan 8.150 nan 0.000 0.496 247 A N -0.988 121.870 122.820 0.063 0.000 2.572 247 A HA 0.989 5.310 4.320 0.003 0.000 0.295 247 A C 0.450 178.106 177.584 0.120 0.000 1.072 247 A CA 0.371 52.453 52.037 0.074 0.000 0.691 247 A CB 0.891 19.943 19.000 0.086 0.000 1.291 247 A HN 2.944 nan 8.150 nan 0.000 0.404 248 G N -0.617 108.247 108.800 0.106 0.000 2.778 248 G HA2 0.186 4.147 3.960 0.003 0.000 0.686 248 G HA3 0.186 4.147 3.960 0.003 0.000 0.686 248 G C -0.707 174.269 174.900 0.126 0.000 1.309 248 G CA 0.070 45.288 45.100 0.196 0.000 0.904 248 G HN 1.598 nan 8.290 nan 0.000 0.593 249 I N 1.459 122.056 120.570 0.045 0.000 2.865 249 I HA 0.647 4.818 4.170 0.003 0.000 0.302 249 I C 0.125 176.349 176.117 0.180 0.000 1.140 249 I CA -1.533 59.810 61.300 0.072 0.000 1.021 249 I CB 2.068 40.061 38.000 -0.012 0.000 1.233 249 I HN 0.470 nan 8.210 nan 0.000 0.427 250 I N 7.253 127.881 120.570 0.096 0.000 2.905 250 I HA 0.178 4.350 4.170 0.003 0.000 0.297 250 I C -0.475 175.630 176.117 -0.020 0.000 1.358 250 I CA -0.664 60.651 61.300 0.025 0.000 0.975 250 I CB 0.734 38.634 38.000 -0.166 0.000 1.857 250 I HN 0.134 nan 8.210 nan 0.000 0.612 251 V N 1.878 121.803 119.914 0.019 0.000 2.584 251 V HA 0.139 4.260 4.120 0.003 0.000 0.303 251 V C 0.629 176.717 176.094 -0.011 0.000 1.035 251 V CA 0.530 62.832 62.300 0.003 0.000 1.172 251 V CB 0.257 32.082 31.823 0.004 0.000 0.896 251 V HN 0.743 nan 8.190 nan 0.000 0.486 252 S N 2.583 118.275 115.700 -0.014 0.000 2.611 252 S HA 0.488 4.960 4.470 0.003 0.000 0.268 252 S C 0.178 174.784 174.600 0.010 0.000 1.156 252 S CA -0.193 57.998 58.200 -0.014 0.000 0.817 252 S CB 1.722 64.895 63.200 -0.045 0.000 1.122 252 S HN 0.845 nan 8.310 nan 0.000 0.466 253 N N 0.696 119.408 118.700 0.021 0.000 2.332 253 N HA 0.254 4.996 4.740 0.003 0.000 0.190 253 N C -0.006 175.575 175.510 0.117 0.000 1.117 253 N CA 0.382 53.459 53.050 0.044 0.000 0.883 253 N CB -0.044 38.456 38.487 0.022 0.000 1.089 253 N HN 0.798 nan 8.380 nan 0.000 0.480 254 H N -0.487 118.558 119.070 -0.041 0.000 3.167 254 H HA 0.025 4.582 4.556 0.002 0.000 0.296 254 H C 0.920 176.226 175.328 -0.038 0.000 1.332 254 H CA 0.221 56.243 56.048 -0.043 0.000 1.221 254 H CB -1.459 28.288 29.762 -0.024 0.000 1.325 254 H HN 0.531 nan 8.280 nan 0.000 0.422 255 G N -0.066 108.712 108.800 -0.037 0.000 2.203 255 G HA2 0.029 3.990 3.960 0.003 0.000 0.263 255 G HA3 0.029 3.990 3.960 0.003 0.000 0.263 255 G C 1.167 176.066 174.900 -0.001 0.000 1.012 255 G CA 1.316 46.393 45.100 -0.037 0.000 0.749 255 G HN 2.039 nan 8.290 nan 0.000 0.512 256 A N -2.165 120.668 122.820 0.021 0.000 2.847 256 A HA -0.270 4.051 4.320 0.003 0.000 0.263 256 A C 1.884 179.483 177.584 0.024 0.000 1.391 256 A CA 2.233 54.278 52.037 0.013 0.000 0.866 256 A CB -1.383 17.605 19.000 -0.020 0.000 1.057 256 A HN 0.861 nan 8.150 nan 0.000 0.673 257 R N -1.220 119.323 120.500 0.072 0.000 2.200 257 R HA -0.006 4.335 4.340 0.003 0.000 0.208 257 R C 1.882 178.231 176.300 0.081 0.000 1.033 257 R CA 1.145 57.300 56.100 0.091 0.000 1.000 257 R CB -0.056 30.332 30.300 0.147 0.000 0.906 257 R HN 0.761 nan 8.270 nan 0.000 0.462 258 Q N -0.004 119.831 119.800 0.058 0.000 2.141 258 Q HA 0.133 4.475 4.340 0.003 0.000 0.194 258 Q C 0.266 176.262 176.000 -0.006 0.000 0.975 258 Q CA 0.637 56.422 55.803 -0.030 0.000 0.834 258 Q CB 0.182 28.845 28.738 -0.125 0.000 0.916 258 Q HN 0.046 nan 8.270 nan 0.000 0.484 259 L N 1.124 122.350 121.223 0.004 0.000 2.408 259 L HA 0.358 4.700 4.340 0.003 0.000 0.268 259 L C -1.269 175.594 176.870 -0.012 0.000 0.986 259 L CA -0.400 54.445 54.840 0.009 0.000 0.820 259 L CB 2.125 44.200 42.059 0.026 0.000 1.303 259 L HN -0.089 nan 8.230 nan 0.000 0.411 260 D N 1.680 122.032 120.400 -0.081 0.000 2.332 260 D HA 0.429 5.071 4.640 0.003 0.000 0.252 260 D C -0.507 175.673 176.300 -0.201 0.000 1.050 260 D CA 0.575 54.396 54.000 -0.298 0.000 0.970 260 D CB 0.658 40.998 40.800 -0.768 0.000 1.141 260 D HN 0.481 nan 8.370 nan 0.000 0.485 261 Y N -2.249 118.260 120.300 0.348 0.000 4.753 261 Y HA -0.253 4.298 4.550 0.001 0.000 0.232 261 Y C 0.238 176.264 175.900 0.211 0.000 1.029 261 Y CA 0.383 58.639 58.100 0.260 0.000 1.996 261 Y CB -2.503 35.887 38.460 -0.116 0.000 1.602 261 Y HN 0.146 nan 8.280 nan 0.000 0.621 262 V N -1.676 118.398 119.914 0.266 0.000 2.407 262 V HA 0.701 4.823 4.120 0.003 0.000 0.278 262 V C -1.709 174.492 176.094 0.179 0.000 1.037 262 V CA -2.672 59.729 62.300 0.169 0.000 0.900 262 V CB 1.408 33.288 31.823 0.094 0.000 0.983 262 V HN -0.114 nan 8.190 nan 0.000 0.459 263 P HA 0.023 nan 4.420 nan 0.000 0.270 263 P C 0.024 177.337 177.300 0.020 0.000 1.181 263 P CA 0.936 64.093 63.100 0.096 0.000 0.767 263 P CB 0.239 31.953 31.700 0.024 0.000 0.799 264 A N 2.291 125.089 122.820 -0.038 0.000 2.409 264 A HA 0.226 4.548 4.320 0.003 0.000 0.262 264 A C 1.586 179.094 177.584 -0.126 0.000 1.113 264 A CA 0.096 52.069 52.037 -0.108 0.000 0.790 264 A CB -0.535 18.363 19.000 -0.170 0.000 1.046 264 A HN 0.650 nan 8.150 nan 0.000 0.496 265 T N 2.809 117.294 114.554 -0.113 0.000 2.624 265 T HA -0.289 4.062 4.350 0.003 0.000 0.266 265 T C 1.809 176.427 174.700 -0.136 0.000 1.050 265 T CA 1.877 63.920 62.100 -0.095 0.000 1.163 265 T CB -0.573 68.265 68.868 -0.049 0.000 0.861 265 T HN 0.689 nan 8.240 nan 0.000 0.443 266 I N -0.085 120.326 120.570 -0.264 0.000 2.142 266 I HA -0.195 3.977 4.170 0.003 0.000 0.240 266 I C 2.347 178.396 176.117 -0.114 0.000 1.078 266 I CA 1.986 63.141 61.300 -0.243 0.000 1.343 266 I CB -0.340 37.313 38.000 -0.579 0.000 1.046 266 I HN 0.208 nan 8.210 nan 0.000 0.405 267 M N 1.475 120.991 119.600 -0.140 0.000 2.159 267 M HA -0.096 4.385 4.480 0.003 0.000 0.263 267 M C 2.109 178.222 176.300 -0.311 0.000 1.063 267 M CA 2.243 57.430 55.300 -0.189 0.000 1.110 267 M CB -0.828 31.709 32.600 -0.105 0.000 1.374 267 M HN 0.405 nan 8.290 nan 0.000 0.411 268 A N -1.442 121.266 122.820 -0.187 0.000 2.169 268 A HA 0.075 4.397 4.320 0.003 0.000 0.212 268 A C 1.949 179.449 177.584 -0.140 0.000 1.153 268 A CA 0.398 52.340 52.037 -0.159 0.000 0.756 268 A CB -0.722 18.225 19.000 -0.089 0.000 0.813 268 A HN 0.444 nan 8.150 nan 0.000 0.471 269 L N 0.180 121.330 121.223 -0.122 0.000 1.970 269 L HA -0.166 4.175 4.340 0.003 0.000 0.212 269 L C 2.256 179.088 176.870 -0.063 0.000 1.071 269 L CA 2.665 57.463 54.840 -0.070 0.000 0.751 269 L CB -0.635 41.407 42.059 -0.028 0.000 0.889 269 L HN 0.452 nan 8.230 nan 0.000 0.432 270 E N 0.067 120.224 120.200 -0.071 0.000 2.086 270 E HA -0.331 4.021 4.350 0.003 0.000 0.205 270 E C 2.115 178.681 176.600 -0.057 0.000 1.027 270 E CA 2.140 58.518 56.400 -0.036 0.000 0.830 270 E CB -0.393 29.290 29.700 -0.030 0.000 0.751 270 E HN 0.723 nan 8.360 nan 0.000 0.456 271 E N -0.359 119.781 120.200 -0.100 0.000 2.150 271 E HA -0.142 4.210 4.350 0.003 0.000 0.193 271 E C 1.939 178.506 176.600 -0.055 0.000 0.985 271 E CA 1.565 57.918 56.400 -0.078 0.000 0.814 271 E CB -0.060 29.583 29.700 -0.095 0.000 0.752 271 E HN 0.260 nan 8.360 nan 0.000 0.466 272 V N 1.037 120.919 119.914 -0.054 0.000 2.453 272 V HA -0.151 3.971 4.120 0.003 0.000 0.247 272 V C 2.441 178.513 176.094 -0.038 0.000 1.048 272 V CA 1.071 63.347 62.300 -0.040 0.000 1.049 272 V CB 0.029 31.831 31.823 -0.036 0.000 0.672 272 V HN 0.145 nan 8.190 nan 0.000 0.457 273 V N -0.646 119.246 119.914 -0.036 0.000 2.256 273 V HA -0.120 4.002 4.120 0.003 0.000 0.240 273 V C 2.591 178.669 176.094 -0.027 0.000 1.036 273 V CA 1.524 63.803 62.300 -0.034 0.000 1.008 273 V CB -0.573 31.236 31.823 -0.023 0.000 0.648 273 V HN 0.350 nan 8.190 nan 0.000 0.453 274 K N 0.196 120.585 120.400 -0.018 0.000 2.228 274 K HA -0.203 4.118 4.320 0.003 0.000 0.205 274 K C 1.903 178.491 176.600 -0.019 0.000 1.045 274 K CA 1.639 57.919 56.287 -0.012 0.000 0.931 274 K CB -0.682 31.814 32.500 -0.006 0.000 0.727 274 K HN 0.495 nan 8.250 nan 0.000 0.458 275 A N 1.160 123.964 122.820 -0.027 0.000 1.889 275 A HA 0.103 4.424 4.320 0.003 0.000 0.209 275 A C 0.977 178.543 177.584 -0.030 0.000 1.315 275 A CA 1.107 53.126 52.037 -0.030 0.000 0.611 275 A CB -1.085 17.894 19.000 -0.035 0.000 0.950 275 A HN 0.277 nan 8.150 nan 0.000 0.477 276 A N 0.604 123.403 122.820 -0.034 0.000 2.618 276 A HA 0.377 4.698 4.320 0.003 0.000 0.293 276 A C -0.185 177.381 177.584 -0.031 0.000 1.413 276 A CA 0.032 52.048 52.037 -0.034 0.000 1.074 276 A CB -1.020 17.959 19.000 -0.036 0.000 1.087 276 A HN 0.546 nan 8.150 nan 0.000 0.553 277 Q N 1.222 121.007 119.800 -0.024 0.000 2.296 277 Q HA 0.496 4.837 4.340 0.003 0.000 0.257 277 Q C 1.262 177.253 176.000 -0.016 0.000 0.942 277 Q CA 0.294 56.085 55.803 -0.019 0.000 0.939 277 Q CB 1.334 30.065 28.738 -0.013 0.000 1.198 277 Q HN 1.165 nan 8.270 nan 0.000 0.429 278 G N 2.470 111.260 108.800 -0.016 0.000 2.238 278 G HA2 -0.423 3.539 3.960 0.003 0.000 0.270 278 G HA3 -0.423 3.539 3.960 0.003 0.000 0.270 278 G C 0.991 175.885 174.900 -0.010 0.000 0.977 278 G CA 1.169 46.263 45.100 -0.011 0.000 0.639 278 G HN 0.578 nan 8.290 nan 0.000 0.544 279 R N 0.400 120.892 120.500 -0.015 0.000 2.078 279 R HA 0.368 4.710 4.340 0.003 0.000 0.224 279 R C 1.530 177.825 176.300 -0.008 0.000 1.149 279 R CA 1.802 57.896 56.100 -0.011 0.000 0.916 279 R CB -0.335 29.956 30.300 -0.015 0.000 0.821 279 R HN 0.966 nan 8.270 nan 0.000 0.434 280 I N -2.637 117.921 120.570 -0.019 0.000 2.969 280 I HA 0.533 4.704 4.170 0.003 0.000 0.307 280 I C -2.703 173.369 176.117 -0.075 0.000 1.149 280 I CA -2.943 58.342 61.300 -0.024 0.000 1.008 280 I CB 2.251 40.247 38.000 -0.007 0.000 1.232 280 I HN -0.022 nan 8.210 nan 0.000 0.435 281 P HA 0.385 nan 4.420 nan 0.000 0.281 281 P C -0.876 176.101 177.300 -0.539 0.000 1.249 281 P CA -0.285 62.658 63.100 -0.261 0.000 0.810 281 P CB 1.775 33.346 31.700 -0.214 0.000 1.008 282 V N -0.452 119.140 119.914 -0.537 0.000 2.715 282 V HA 0.738 4.859 4.120 0.003 0.000 0.310 282 V C -1.062 174.686 176.094 -0.577 0.000 1.054 282 V CA -0.880 61.103 62.300 -0.528 0.000 0.928 282 V CB 1.310 33.015 31.823 -0.197 0.000 1.007 282 V HN 0.317 nan 8.190 nan 0.000 0.437 283 F N 5.219 125.257 119.950 0.147 0.000 2.579 283 F HA 0.674 5.202 4.527 0.002 0.000 0.325 283 F C -0.462 175.455 175.800 0.195 0.000 1.162 283 F CA -1.182 56.954 58.000 0.227 0.000 0.946 283 F CB 1.909 41.195 39.000 0.476 0.000 1.211 283 F HN 0.532 nan 8.300 nan 0.000 0.447 284 L N 1.678 123.073 121.223 0.285 0.000 2.257 284 L HA 0.520 4.862 4.340 0.003 0.000 0.290 284 L C -0.418 176.572 176.870 0.199 0.000 1.044 284 L CA -0.982 53.962 54.840 0.173 0.000 0.810 284 L CB 0.604 42.719 42.059 0.093 0.000 1.193 284 L HN 0.616 nan 8.230 nan 0.000 0.425 285 D N 2.149 122.612 120.400 0.104 0.000 2.518 285 D HA 0.641 5.282 4.640 0.003 0.000 0.230 285 D C 0.248 176.564 176.300 0.027 0.000 1.138 285 D CA -0.234 53.811 54.000 0.075 0.000 0.964 285 D CB 1.039 41.767 40.800 -0.120 0.000 1.011 285 D HN 0.925 nan 8.370 nan 0.000 0.517 286 G N -1.011 107.840 108.800 0.084 0.000 2.498 286 G HA2 0.507 4.469 3.960 0.003 0.000 0.301 286 G HA3 0.507 4.469 3.960 0.003 0.000 0.301 286 G C 0.472 175.478 174.900 0.178 0.000 1.577 286 G CA -0.021 45.124 45.100 0.076 0.000 0.868 286 G HN 0.807 nan 8.290 nan 0.000 0.599 287 G N -0.396 108.508 108.800 0.175 0.000 2.708 287 G HA2 -0.116 3.845 3.960 0.003 0.000 0.229 287 G HA3 -0.116 3.845 3.960 0.003 0.000 0.229 287 G C 1.214 176.245 174.900 0.218 0.000 1.236 287 G CA 1.086 46.380 45.100 0.324 0.000 0.749 287 G HN 2.429 nan 8.290 nan 0.000 0.515 288 V N -0.617 119.421 119.914 0.206 0.000 2.628 288 V HA 0.365 4.487 4.120 0.003 0.000 0.282 288 V C 1.142 177.160 176.094 -0.126 0.000 0.968 288 V CA 1.653 63.905 62.300 -0.079 0.000 1.171 288 V CB -0.229 31.612 31.823 0.031 0.000 0.899 288 V HN 0.561 nan 8.190 nan 0.000 0.462 289 R N 3.368 123.741 120.500 -0.211 0.000 2.549 289 R HA 0.420 4.761 4.340 0.003 0.000 0.361 289 R C 0.239 176.464 176.300 -0.124 0.000 0.969 289 R CA -0.362 55.661 56.100 -0.127 0.000 1.158 289 R CB 0.874 31.131 30.300 -0.072 0.000 1.456 289 R HN 0.707 nan 8.270 nan 0.000 0.540 290 R N -1.463 118.932 120.500 -0.174 0.000 2.680 290 R HA 0.226 4.567 4.340 0.003 0.000 0.269 290 R C 0.347 176.560 176.300 -0.144 0.000 1.026 290 R CA -0.502 55.526 56.100 -0.120 0.000 0.889 290 R CB 1.548 31.796 30.300 -0.087 0.000 1.241 290 R HN 0.095 nan 8.270 nan 0.000 0.463 291 G N -0.062 108.680 108.800 -0.095 0.000 2.679 291 G HA2 -0.186 3.776 3.960 0.003 0.000 0.212 291 G HA3 -0.186 3.776 3.960 0.003 0.000 0.212 291 G C 1.145 176.073 174.900 0.047 0.000 1.137 291 G CA 1.173 46.184 45.100 -0.147 0.000 0.787 291 G HN 0.688 nan 8.290 nan 0.000 0.534 292 T N 0.730 115.341 114.554 0.095 0.000 2.668 292 T HA -0.156 4.195 4.350 0.003 0.000 0.262 292 T C 1.952 176.812 174.700 0.267 0.000 1.045 292 T CA 1.665 63.921 62.100 0.260 0.000 1.152 292 T CB -0.480 68.509 68.868 0.202 0.000 0.864 292 T HN 0.475 nan 8.240 nan 0.000 0.419 293 D N 1.138 121.537 120.400 -0.003 0.000 2.277 293 D HA -0.010 4.631 4.640 0.003 0.000 0.208 293 D C 1.946 178.215 176.300 -0.052 0.000 0.962 293 D CA 0.147 54.058 54.000 -0.149 0.000 0.865 293 D CB -0.585 39.747 40.800 -0.779 0.000 0.939 293 D HN 0.322 nan 8.370 nan 0.000 0.510 294 V N 0.075 119.917 119.914 -0.120 0.000 2.307 294 V HA -0.181 3.941 4.120 0.003 0.000 0.245 294 V C 2.051 178.087 176.094 -0.096 0.000 1.045 294 V CA 1.653 63.842 62.300 -0.186 0.000 1.024 294 V CB -0.800 30.743 31.823 -0.467 0.000 0.651 294 V HN 0.233 nan 8.190 nan 0.000 0.449 295 F N 1.518 121.401 119.950 -0.111 0.000 2.039 295 F HA -0.371 4.158 4.527 0.002 0.000 0.296 295 F C 2.375 178.306 175.800 0.218 0.000 1.119 295 F CA 2.516 60.685 58.000 0.283 0.000 1.211 295 F CB -0.535 38.775 39.000 0.516 0.000 0.956 295 F HN 0.063 nan 8.300 nan 0.000 0.496 296 K N 0.528 121.166 120.400 0.395 0.000 2.013 296 K HA -0.308 4.013 4.320 0.003 0.000 0.225 296 K C 2.304 178.968 176.600 0.105 0.000 1.056 296 K CA 2.093 58.536 56.287 0.261 0.000 0.971 296 K CB -1.191 31.490 32.500 0.301 0.000 0.731 296 K HN 0.447 nan 8.250 nan 0.000 0.450 297 A N 1.159 124.074 122.820 0.159 0.000 1.929 297 A HA -0.246 4.075 4.320 0.003 0.000 0.221 297 A C 2.219 179.821 177.584 0.031 0.000 1.211 297 A CA 2.051 54.154 52.037 0.110 0.000 0.657 297 A CB -0.919 18.169 19.000 0.146 0.000 0.827 297 A HN 0.267 nan 8.150 nan 0.000 0.462 298 L N -1.129 120.077 121.223 -0.028 0.000 2.275 298 L HA -0.081 4.261 4.340 0.003 0.000 0.215 298 L C 2.840 179.617 176.870 -0.154 0.000 1.119 298 L CA 1.133 55.931 54.840 -0.071 0.000 0.790 298 L CB -0.289 41.742 42.059 -0.046 0.000 0.919 298 L HN 0.441 nan 8.230 nan 0.000 0.443 299 A N -0.567 122.123 122.820 -0.216 0.000 1.898 299 A HA -0.034 4.287 4.320 0.003 0.000 0.214 299 A C 2.124 179.698 177.584 -0.016 0.000 1.183 299 A CA 0.911 52.847 52.037 -0.168 0.000 0.622 299 A CB -0.506 18.423 19.000 -0.119 0.000 0.824 299 A HN 0.353 nan 8.150 nan 0.000 0.444 300 L N -1.465 119.773 121.223 0.026 0.000 2.201 300 L HA 0.097 4.439 4.340 0.003 0.000 0.212 300 L C 1.691 178.583 176.870 0.035 0.000 1.105 300 L CA 0.936 55.816 54.840 0.067 0.000 0.775 300 L CB -0.347 41.769 42.059 0.096 0.000 0.913 300 L HN 0.585 nan 8.230 nan 0.000 0.440 301 G N -0.895 107.910 108.800 0.008 0.000 2.174 301 G HA2 -0.042 3.919 3.960 0.003 0.000 0.140 301 G HA3 -0.042 3.919 3.960 0.003 0.000 0.140 301 G C 0.149 175.036 174.900 -0.021 0.000 1.031 301 G CA -0.283 44.814 45.100 -0.006 0.000 0.728 301 G HN 0.351 nan 8.290 nan 0.000 0.496 302 A N 0.739 123.556 122.820 -0.005 0.000 2.880 302 A HA 0.834 5.156 4.320 0.003 0.000 0.328 302 A C 1.753 179.361 177.584 0.041 0.000 1.440 302 A CA 0.915 52.949 52.037 -0.004 0.000 1.068 302 A CB 0.009 19.034 19.000 0.041 0.000 1.163 302 A HN 1.845 nan 8.150 nan 0.000 0.510 303 A N 1.516 124.347 122.820 0.018 0.000 2.096 303 A HA 0.099 4.421 4.320 0.003 0.000 0.225 303 A C 1.351 179.048 177.584 0.187 0.000 1.192 303 A CA 2.160 54.252 52.037 0.092 0.000 0.679 303 A CB -0.337 18.714 19.000 0.084 0.000 0.821 303 A HN 1.955 nan 8.150 nan 0.000 0.484 304 G N -3.681 105.294 108.800 0.290 0.000 2.632 304 G HA2 0.539 4.500 3.960 0.003 0.000 0.292 304 G HA3 0.539 4.500 3.960 0.003 0.000 0.292 304 G C -1.370 173.679 174.900 0.249 0.000 1.465 304 G CA 0.241 45.472 45.100 0.219 0.000 0.824 304 G HN 1.244 nan 8.290 nan 0.000 0.509 305 V N 0.707 120.661 119.914 0.067 0.000 2.925 305 V HA 0.877 4.999 4.120 0.003 0.000 0.311 305 V C -1.091 175.020 176.094 0.027 0.000 1.104 305 V CA -1.029 61.359 62.300 0.147 0.000 0.954 305 V CB 1.509 33.410 31.823 0.131 0.000 1.022 305 V HN 0.620 nan 8.190 nan 0.000 0.427 306 F N 5.629 125.568 119.950 -0.018 0.000 2.364 306 F HA 0.724 5.253 4.527 0.002 0.000 0.316 306 F C 0.543 176.303 175.800 -0.066 0.000 1.133 306 F CA -0.648 57.309 58.000 -0.072 0.000 1.051 306 F CB 0.968 39.919 39.000 -0.082 0.000 1.342 306 F HN 0.615 nan 8.300 nan 0.000 0.507 307 I N -1.573 119.070 120.570 0.121 0.000 2.722 307 I HA 0.852 5.023 4.170 0.003 0.000 0.295 307 I C -0.301 175.806 176.117 -0.017 0.000 1.161 307 I CA -0.616 60.696 61.300 0.021 0.000 1.032 307 I CB 1.926 39.905 38.000 -0.034 0.000 1.244 307 I HN 0.616 nan 8.210 nan 0.000 0.421 308 G N 4.169 112.941 108.800 -0.047 0.000 3.345 308 G HA2 0.303 4.264 3.960 0.003 0.000 0.202 308 G HA3 0.303 4.264 3.960 0.003 0.000 0.202 308 G C 0.793 175.606 174.900 -0.145 0.000 1.740 308 G CA -0.539 44.504 45.100 -0.096 0.000 0.806 308 G HN 0.687 nan 8.290 nan 0.000 0.718 309 R N 1.269 121.673 120.500 -0.159 0.000 2.224 309 R HA -0.197 4.145 4.340 0.003 0.000 0.251 309 R C 0.046 176.212 176.300 -0.223 0.000 1.123 309 R CA 2.676 58.629 56.100 -0.246 0.000 0.944 309 R CB -1.529 28.724 30.300 -0.077 0.000 0.910 309 R HN 0.333 nan 8.270 nan 0.000 0.440 310 P HA -0.209 nan 4.420 nan 0.000 0.218 310 P C 1.499 178.717 177.300 -0.137 0.000 1.150 310 P CA 1.346 64.423 63.100 -0.038 0.000 0.841 310 P CB -0.101 31.573 31.700 -0.043 0.000 0.784 311 V N 0.011 119.823 119.914 -0.170 0.000 2.719 311 V HA -0.128 3.993 4.120 0.003 0.000 0.252 311 V C 2.555 178.518 176.094 -0.219 0.000 1.065 311 V CA 1.581 63.774 62.300 -0.179 0.000 1.086 311 V CB -0.548 31.188 31.823 -0.145 0.000 0.700 311 V HN 0.001 nan 8.190 nan 0.000 0.467 312 V N -3.947 115.760 119.914 -0.345 0.000 2.725 312 V HA 0.052 4.174 4.120 0.003 0.000 0.247 312 V C 2.005 177.900 176.094 -0.332 0.000 1.058 312 V CA 0.946 62.972 62.300 -0.456 0.000 1.080 312 V CB -1.087 30.234 31.823 -0.835 0.000 0.713 312 V HN 0.373 nan 8.190 nan 0.000 0.465 313 F N 1.902 121.817 119.950 -0.058 0.000 2.754 313 F HA 0.269 4.800 4.527 0.006 0.000 0.303 313 F C 1.900 177.761 175.800 0.102 0.000 1.196 313 F CA 0.442 58.489 58.000 0.079 0.000 1.416 313 F CB -0.873 38.214 39.000 0.144 0.000 1.092 313 F HN 0.188 nan 8.300 nan 0.000 0.541 314 S N -0.630 115.120 115.700 0.084 0.000 2.807 314 S HA 0.083 4.555 4.470 0.003 0.000 0.247 314 S C 2.014 176.689 174.600 0.126 0.000 1.078 314 S CA 0.136 58.339 58.200 0.004 0.000 0.867 314 S CB -0.350 62.677 63.200 -0.289 0.000 0.797 314 S HN 0.411 nan 8.310 nan 0.000 0.515 315 L N 1.618 122.885 121.223 0.074 0.000 1.994 315 L HA 0.145 4.486 4.340 0.003 0.000 0.208 315 L C 2.438 179.456 176.870 0.247 0.000 1.071 315 L CA 1.692 56.627 54.840 0.158 0.000 0.745 315 L CB -1.122 40.988 42.059 0.085 0.000 0.892 315 L HN 0.255 nan 8.230 nan 0.000 0.431 316 A N 0.371 123.314 122.820 0.205 0.000 2.032 316 A HA -0.098 4.224 4.320 0.003 0.000 0.221 316 A C 2.419 180.129 177.584 0.209 0.000 1.165 316 A CA 2.178 54.355 52.037 0.234 0.000 0.645 316 A CB -0.903 18.258 19.000 0.269 0.000 0.807 316 A HN 0.724 nan 8.150 nan 0.000 0.453 317 A N 0.177 123.145 122.820 0.248 0.000 1.832 317 A HA 0.106 4.427 4.320 0.003 0.000 0.214 317 A C 1.050 178.724 177.584 0.149 0.000 1.242 317 A CA 1.096 53.273 52.037 0.234 0.000 0.603 317 A CB -0.189 19.055 19.000 0.406 0.000 0.902 317 A HN 0.582 nan 8.150 nan 0.000 0.455 318 E N -0.547 119.766 120.200 0.188 0.000 2.675 318 E HA 0.444 4.795 4.350 0.003 0.000 0.236 318 E C 0.613 177.291 176.600 0.130 0.000 1.059 318 E CA -0.184 56.288 56.400 0.120 0.000 0.775 318 E CB -0.011 29.760 29.700 0.119 0.000 1.356 318 E HN 0.771 nan 8.360 nan 0.000 0.403 319 G N 4.042 112.915 108.800 0.122 0.000 2.596 319 G HA2 -0.422 3.539 3.960 0.003 0.000 0.421 319 G HA3 -0.422 3.539 3.960 0.003 0.000 0.421 319 G C 0.664 175.677 174.900 0.189 0.000 1.364 319 G CA 0.886 46.127 45.100 0.235 0.000 0.954 319 G HN 0.619 nan 8.290 nan 0.000 0.524 320 E N 0.875 121.157 120.200 0.136 0.000 2.511 320 E HA 0.265 4.617 4.350 0.003 0.000 0.196 320 E C 2.503 179.141 176.600 0.063 0.000 1.066 320 E CA 0.553 57.001 56.400 0.079 0.000 0.871 320 E CB -0.053 29.684 29.700 0.061 0.000 0.863 320 E HN 0.557 nan 8.360 nan 0.000 0.520 321 A N 0.643 123.511 122.820 0.080 0.000 2.095 321 A HA 0.175 4.497 4.320 0.003 0.000 0.212 321 A C 2.111 179.755 177.584 0.101 0.000 1.162 321 A CA 0.726 52.809 52.037 0.077 0.000 0.753 321 A CB -0.259 18.788 19.000 0.078 0.000 0.840 321 A HN 0.306 nan 8.150 nan 0.000 0.468 322 G N 0.542 109.414 108.800 0.121 0.000 2.604 322 G HA2 -0.209 3.752 3.960 0.003 0.000 0.216 322 G HA3 -0.209 3.752 3.960 0.003 0.000 0.216 322 G C 1.665 176.562 174.900 -0.005 0.000 1.265 322 G CA 2.379 47.565 45.100 0.142 0.000 0.804 322 G HN 1.006 nan 8.290 nan 0.000 0.579 323 V N -0.799 119.097 119.914 -0.031 0.000 2.594 323 V HA 0.004 4.125 4.120 0.003 0.000 0.253 323 V C 2.242 178.301 176.094 -0.058 0.000 1.069 323 V CA 2.461 64.711 62.300 -0.082 0.000 1.082 323 V CB -0.566 31.216 31.823 -0.068 0.000 0.680 323 V HN 0.320 nan 8.190 nan 0.000 0.469 324 K N -0.185 120.206 120.400 -0.014 0.000 2.574 324 K HA -0.024 4.297 4.320 0.003 0.000 0.193 324 K C 1.942 178.546 176.600 0.006 0.000 1.035 324 K CA 0.810 57.095 56.287 -0.003 0.000 0.982 324 K CB -0.038 32.471 32.500 0.015 0.000 0.795 324 K HN 0.538 nan 8.250 nan 0.000 0.491 325 K N -0.393 120.011 120.400 0.006 0.000 2.367 325 K HA 0.073 4.395 4.320 0.003 0.000 0.198 325 K C 1.601 178.188 176.600 -0.021 0.000 1.132 325 K CA 0.102 56.407 56.287 0.029 0.000 0.941 325 K CB 0.560 33.127 32.500 0.111 0.000 1.052 325 K HN -0.143 nan 8.250 nan 0.000 0.507 326 V N 2.101 121.956 119.914 -0.099 0.000 2.828 326 V HA -0.211 3.911 4.120 0.003 0.000 0.260 326 V C 1.799 177.841 176.094 -0.087 0.000 1.101 326 V CA 1.594 63.807 62.300 -0.145 0.000 1.123 326 V CB -0.289 31.406 31.823 -0.214 0.000 0.704 326 V HN 0.233 nan 8.190 nan 0.000 0.493 327 L N -2.168 119.018 121.223 -0.061 0.000 2.467 327 L HA 0.105 4.447 4.340 0.003 0.000 0.213 327 L C 2.282 179.139 176.870 -0.022 0.000 1.053 327 L CA 0.503 55.313 54.840 -0.049 0.000 0.847 327 L CB -0.419 41.609 42.059 -0.052 0.000 1.075 327 L HN 0.118 nan 8.230 nan 0.000 0.479 328 Q N 0.090 119.885 119.800 -0.008 0.000 2.302 328 Q HA 0.047 4.389 4.340 0.003 0.000 0.202 328 Q C 2.196 178.206 176.000 0.018 0.000 0.936 328 Q CA 0.868 56.676 55.803 0.009 0.000 0.886 328 Q CB 0.340 29.086 28.738 0.014 0.000 0.986 328 Q HN 0.516 nan 8.270 nan 0.000 0.487 329 M N -0.554 119.056 119.600 0.017 0.000 2.132 329 M HA -0.168 4.313 4.480 0.003 0.000 0.263 329 M C 2.231 178.542 176.300 0.017 0.000 1.065 329 M CA 1.194 56.510 55.300 0.026 0.000 1.122 329 M CB -0.246 32.377 32.600 0.038 0.000 1.365 329 M HN 0.174 nan 8.290 nan 0.000 0.411 330 M N 0.288 119.885 119.600 -0.005 0.000 2.067 330 M HA -0.185 4.297 4.480 0.003 0.000 0.260 330 M C 2.281 178.590 176.300 0.015 0.000 1.069 330 M CA 1.841 57.129 55.300 -0.020 0.000 1.117 330 M CB -0.344 32.224 32.600 -0.054 0.000 1.334 330 M HN 0.075 nan 8.290 nan 0.000 0.407 331 R N -0.200 120.317 120.500 0.028 0.000 2.073 331 R HA -0.155 4.186 4.340 0.003 0.000 0.234 331 R C 0.478 176.837 176.300 0.097 0.000 1.134 331 R CA 2.038 58.183 56.100 0.075 0.000 0.952 331 R CB -0.568 29.759 30.300 0.044 0.000 0.850 331 R HN 0.286 nan 8.270 nan 0.000 0.433 332 D N 0.511 120.947 120.400 0.060 0.000 2.396 332 D HA -0.027 4.614 4.640 0.003 0.000 0.255 332 D C 0.250 176.589 176.300 0.064 0.000 1.224 332 D CA 0.669 54.702 54.000 0.055 0.000 0.894 332 D CB 0.316 41.138 40.800 0.036 0.000 0.939 332 D HN 0.442 nan 8.370 nan 0.000 0.506 333 E N -1.251 119.007 120.200 0.097 0.000 2.639 333 E HA 0.037 4.389 4.350 0.003 0.000 0.225 333 E C 0.531 177.259 176.600 0.213 0.000 0.921 333 E CA -0.103 56.359 56.400 0.103 0.000 1.184 333 E CB 0.514 30.250 29.700 0.060 0.000 1.160 333 E HN 0.094 nan 8.360 nan 0.000 0.547 334 F N 1.515 121.480 119.950 0.024 0.000 2.695 334 F HA 0.271 4.800 4.527 0.003 0.000 0.303 334 F C 1.288 177.109 175.800 0.036 0.000 1.091 334 F CA 0.372 58.402 58.000 0.050 0.000 1.300 334 F CB 0.575 39.607 39.000 0.053 0.000 1.071 334 F HN -0.112 nan 8.300 nan 0.000 0.578 335 E N -0.431 119.839 120.200 0.116 0.000 2.476 335 E HA 0.022 4.374 4.350 0.003 0.000 0.196 335 E C 1.380 177.973 176.600 -0.011 0.000 1.029 335 E CA -0.017 56.385 56.400 0.003 0.000 0.896 335 E CB 0.463 30.170 29.700 0.011 0.000 1.012 335 E HN 0.279 nan 8.360 nan 0.000 0.475 336 L N -0.570 120.658 121.223 0.009 0.000 2.488 336 L HA 0.076 4.417 4.340 0.003 0.000 0.186 336 L C 2.036 178.860 176.870 -0.077 0.000 1.124 336 L CA 1.562 56.383 54.840 -0.031 0.000 0.838 336 L CB -0.617 41.432 42.059 -0.018 0.000 1.107 336 L HN -0.083 nan 8.230 nan 0.000 0.494 337 T N 0.354 114.885 114.554 -0.038 0.000 2.649 337 T HA -0.307 4.045 4.350 0.003 0.000 0.268 337 T C 1.939 176.534 174.700 -0.174 0.000 1.036 337 T CA 2.559 64.592 62.100 -0.111 0.000 1.157 337 T CB -0.378 68.625 68.868 0.225 0.000 0.861 337 T HN 0.266 nan 8.240 nan 0.000 0.445 338 M N 0.304 119.844 119.600 -0.099 0.000 2.193 338 M HA 0.047 4.528 4.480 0.003 0.000 0.265 338 M C 2.875 179.111 176.300 -0.106 0.000 1.071 338 M CA 1.272 56.494 55.300 -0.131 0.000 1.140 338 M CB -0.437 31.973 32.600 -0.316 0.000 1.369 338 M HN 0.365 nan 8.290 nan 0.000 0.423 339 A N 0.564 123.321 122.820 -0.105 0.000 1.841 339 A HA -0.177 4.144 4.320 0.003 0.000 0.216 339 A C 1.841 179.376 177.584 -0.081 0.000 1.199 339 A CA 1.559 53.549 52.037 -0.078 0.000 0.621 339 A CB -0.945 18.015 19.000 -0.067 0.000 0.835 339 A HN 0.375 nan 8.150 nan 0.000 0.445 340 L N 0.461 121.610 121.223 -0.123 0.000 2.353 340 L HA -0.046 4.296 4.340 0.003 0.000 0.220 340 L C 2.039 178.819 176.870 -0.149 0.000 1.133 340 L CA 1.789 56.543 54.840 -0.143 0.000 0.798 340 L CB -0.332 41.614 42.059 -0.187 0.000 0.922 340 L HN 0.323 nan 8.230 nan 0.000 0.445 341 S N -0.837 114.776 115.700 -0.145 0.000 2.556 341 S HA 0.402 4.873 4.470 0.003 0.000 0.216 341 S C 0.962 175.676 174.600 0.191 0.000 0.970 341 S CA 0.292 58.483 58.200 -0.015 0.000 0.912 341 S CB 0.123 63.242 63.200 -0.135 0.000 0.790 341 S HN 0.475 nan 8.310 nan 0.000 0.504 342 G N 1.207 110.051 108.800 0.074 0.000 2.684 342 G HA2 -0.178 3.784 3.960 0.003 0.000 0.229 342 G HA3 -0.178 3.784 3.960 0.003 0.000 0.229 342 G C -0.350 174.662 174.900 0.187 0.000 0.927 342 G CA -0.321 44.838 45.100 0.098 0.000 1.147 342 G HN 0.531 nan 8.290 nan 0.000 0.402 343 C N 1.901 121.248 119.300 0.080 0.000 3.241 343 C HA 0.668 5.129 4.460 0.003 0.000 0.348 343 C C 1.057 176.044 174.990 -0.005 0.000 1.180 343 C CA -0.822 58.225 59.018 0.048 0.000 1.273 343 C CB 2.207 29.951 27.740 0.007 0.000 1.620 343 C HN 0.963 nan 8.230 nan 0.000 0.510 344 R N 0.773 121.267 120.500 -0.011 0.000 2.446 344 R HA 0.360 4.702 4.340 0.003 0.000 0.254 344 R C 0.107 176.378 176.300 -0.047 0.000 0.918 344 R CA 0.781 56.865 56.100 -0.027 0.000 1.069 344 R CB 0.416 30.709 30.300 -0.011 0.000 1.194 344 R HN 0.973 nan 8.270 nan 0.000 0.534 345 S N -1.992 113.673 115.700 -0.058 0.000 2.688 345 S HA 0.043 4.515 4.470 0.003 0.000 0.266 345 S C 0.503 175.057 174.600 -0.076 0.000 1.061 345 S CA -0.754 57.400 58.200 -0.075 0.000 0.844 345 S CB 0.049 63.223 63.200 -0.043 0.000 1.103 345 S HN -0.017 nan 8.310 nan 0.000 0.471 346 L N 0.350 121.526 121.223 -0.078 0.000 2.064 346 L HA -0.095 4.247 4.340 0.003 0.000 0.216 346 L C 2.584 179.433 176.870 -0.034 0.000 1.077 346 L CA 2.113 56.919 54.840 -0.057 0.000 0.766 346 L CB -1.031 41.021 42.059 -0.012 0.000 0.890 346 L HN 0.831 nan 8.230 nan 0.000 0.435 347 K N 1.236 121.626 120.400 -0.017 0.000 2.127 347 K HA -0.233 4.088 4.320 0.003 0.000 0.208 347 K C 1.148 177.754 176.600 0.009 0.000 1.047 347 K CA 2.157 58.444 56.287 -0.001 0.000 0.927 347 K CB -0.157 32.345 32.500 0.003 0.000 0.716 347 K HN 0.651 nan 8.250 nan 0.000 0.450 348 E N 0.137 120.343 120.200 0.009 0.000 2.423 348 E HA 0.183 4.534 4.350 0.003 0.000 0.198 348 E C 0.834 177.458 176.600 0.039 0.000 1.038 348 E CA -0.357 56.071 56.400 0.047 0.000 1.011 348 E CB 0.302 30.040 29.700 0.064 0.000 1.118 348 E HN 0.266 nan 8.360 nan 0.000 0.451 349 I N -0.456 120.096 120.570 -0.030 0.000 5.672 349 I HA 0.056 4.228 4.170 0.003 0.000 0.229 349 I C 0.867 176.961 176.117 -0.038 0.000 0.911 349 I CA -0.406 60.816 61.300 -0.129 0.000 1.682 349 I CB -0.201 37.646 38.000 -0.255 0.000 1.427 349 I HN 0.069 nan 8.210 nan 0.000 0.459 350 S N 0.214 115.871 115.700 -0.071 0.000 3.502 350 S HA -0.225 4.246 4.470 0.003 0.000 0.850 350 S C 0.576 175.224 174.600 0.081 0.000 1.225 350 S CA 0.089 58.292 58.200 0.005 0.000 0.900 350 S CB -0.253 62.974 63.200 0.046 0.000 0.562 350 S HN 0.481 nan 8.310 nan 0.000 0.306 351 R N 1.768 122.317 120.500 0.081 0.000 2.526 351 R HA 0.105 4.446 4.340 0.003 0.000 0.223 351 R C 1.489 177.869 176.300 0.133 0.000 1.250 351 R CA 0.694 56.867 56.100 0.120 0.000 1.227 351 R CB -0.571 29.791 30.300 0.102 0.000 1.109 351 R HN 0.500 nan 8.270 nan 0.000 0.499 352 S N -1.444 114.349 115.700 0.154 0.000 2.441 352 S HA -0.068 4.403 4.470 0.003 0.000 0.224 352 S C 1.129 175.833 174.600 0.173 0.000 1.043 352 S CA 0.398 58.677 58.200 0.133 0.000 0.948 352 S CB 0.028 63.300 63.200 0.119 0.000 0.810 352 S HN 0.522 nan 8.310 nan 0.000 0.504 353 H N 0.463 119.606 119.070 0.122 0.000 2.689 353 H HA 0.462 5.019 4.556 0.002 0.000 0.290 353 H C 0.183 175.636 175.328 0.207 0.000 1.089 353 H CA 0.179 56.330 56.048 0.171 0.000 1.194 353 H CB -0.105 29.805 29.762 0.246 0.000 1.289 353 H HN 0.245 nan 8.280 nan 0.000 0.616 354 I N -1.376 119.351 120.570 0.261 0.000 3.383 354 I HA 0.569 4.741 4.170 0.003 0.000 0.322 354 I C -1.565 174.597 176.117 0.076 0.000 1.296 354 I CA -0.930 60.493 61.300 0.206 0.000 0.933 354 I CB 1.521 39.677 38.000 0.259 0.000 1.286 354 I HN 0.049 nan 8.210 nan 0.000 0.464 355 A N 1.216 124.038 122.820 0.004 0.000 2.547 355 A HA 0.899 5.220 4.320 0.003 0.000 0.297 355 A C -1.721 175.732 177.584 -0.219 0.000 1.056 355 A CA 0.001 51.986 52.037 -0.087 0.000 0.688 355 A CB 1.686 20.649 19.000 -0.061 0.000 1.282 355 A HN 1.012 nan 8.150 nan 0.000 0.400 356 A N 1.670 124.257 122.820 -0.389 0.000 2.457 356 A HA 0.569 4.890 4.320 0.003 0.000 0.283 356 A C 0.646 177.724 177.584 -0.843 0.000 1.166 356 A CA 0.321 51.910 52.037 -0.747 0.000 0.740 356 A CB 0.498 18.746 19.000 -1.253 0.000 1.181 356 A HN 1.106 nan 8.150 nan 0.000 0.446 357 D N 2.187 122.298 120.400 -0.481 0.000 4.742 357 D HA -0.349 4.293 4.640 0.003 0.000 0.284 357 D C 1.458 177.679 176.300 -0.131 0.000 1.470 357 D CA 3.220 57.080 54.000 -0.234 0.000 0.932 357 D CB -0.319 40.426 40.800 -0.091 0.000 0.901 357 D HN 0.905 nan 8.370 nan 0.000 0.689 358 W N 2.254 123.562 121.300 0.014 0.000 2.325 358 W HA -0.094 4.567 4.660 0.002 0.000 0.299 358 W C 0.803 177.332 176.519 0.017 0.000 1.215 358 W CA 1.195 58.550 57.345 0.016 0.000 1.244 358 W CB -1.008 28.460 29.460 0.013 0.000 1.140 358 W HN 0.113 nan 8.180 nan 0.000 0.523 359 D N 0.000 120.346 120.400 -0.090 0.000 6.856 359 D HA 0.000 4.642 4.640 0.003 0.000 0.175 359 D CA 0.000 54.013 54.000 0.022 0.000 0.868 359 D CB 0.000 40.874 40.800 0.124 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683