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 1rx0_1_B DATA FIRST_RESID 10 DATA SEQUENCE TSCIDPSMGL NEEQKEFQKV AFDFAAREMA PNMAEWDQKE LFPVDVMRKA DATA SEQUENCE AQLGFGGVYI QTDVGGSGLS RLDTSVIFEA LATGCTSTTA YISIHNMCAW DATA SEQUENCE MIDSFGNEEQ RHKFCPPLCT MEKFASYCLT EPGSGSDAAS LLTSAKKQGD DATA SEQUENCE HYILNGSKAF ISGAGESDIY VVMCRTGGPG PKGISCIVVE KGTPGLSFGK DATA SEQUENCE KEKKVGWNSQ PTRAVIFEDC AVPVANRIGS EGQGFLIAVR GLNGGRINIA DATA SEQUENCE SCSLGAAHAS VILTRDHLNV RKQFGEPLAS NQYLQFTLAD MATRLVAARL DATA SEQUENCE MVRNAAVALQ EERKDAVALC SMAKLFATDE CFAICNQALQ MHGGYGYLKD DATA SEQUENCE YAVQQYVRDS RVHQILEGSN EVMRILISRS LLQE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.697 174.700 -0.005 0.000 1.109 10 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 10 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 11 S N 0.847 116.546 115.700 -0.002 0.000 2.563 11 S HA 0.064 4.533 4.470 -0.000 0.000 0.284 11 S C 1.953 176.554 174.600 0.001 0.000 1.331 11 S CA -0.011 58.189 58.200 0.000 0.000 1.047 11 S CB -0.110 63.094 63.200 0.007 0.000 0.859 11 S HN 1.050 nan 8.310 nan 0.000 0.514 12 C N 4.138 123.436 119.300 -0.004 0.000 2.511 12 C HA 0.254 4.714 4.460 -0.000 0.000 0.277 12 C C 1.447 176.440 174.990 0.004 0.000 1.451 12 C CA 0.032 59.047 59.018 -0.004 0.000 1.735 12 C CB -2.111 25.621 27.740 -0.013 0.000 1.704 12 C HN 0.832 nan 8.230 nan 0.000 0.571 13 I N -2.464 118.115 120.570 0.015 0.000 3.817 13 I HA 0.309 4.479 4.170 -0.000 0.000 0.325 13 I C -0.159 176.019 176.117 0.102 0.000 1.550 13 I CA -0.339 60.988 61.300 0.045 0.000 1.100 13 I CB -0.508 37.493 38.000 0.001 0.000 1.216 13 I HN -0.112 nan 8.210 nan 0.000 0.481 14 D N 5.230 125.661 120.400 0.052 0.000 2.502 14 D HA 0.025 4.665 4.640 -0.000 0.000 0.249 14 D C -1.181 175.125 176.300 0.009 0.000 1.188 14 D CA -1.553 52.465 54.000 0.029 0.000 0.890 14 D CB 1.235 42.035 40.800 0.000 0.000 1.140 14 D HN 0.241 nan 8.370 nan 0.000 0.505 15 P HA -0.001 nan 4.420 nan 0.000 0.241 15 P C 0.582 177.832 177.300 -0.082 0.000 1.191 15 P CA 0.195 63.237 63.100 -0.098 0.000 0.771 15 P CB 0.494 32.026 31.700 -0.281 0.000 0.929 16 S N -0.993 114.666 115.700 -0.069 0.000 2.503 16 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 16 S C 1.104 175.680 174.600 -0.040 0.000 0.999 16 S CA -0.046 58.120 58.200 -0.057 0.000 0.914 16 S CB -0.348 62.817 63.200 -0.059 0.000 0.782 16 S HN 0.060 nan 8.310 nan 0.000 0.520 17 M N 1.693 121.274 119.600 -0.031 0.000 2.284 17 M HA 0.157 4.636 4.480 -0.000 0.000 0.351 17 M C 1.634 177.920 176.300 -0.024 0.000 1.443 17 M CA 0.833 56.119 55.300 -0.024 0.000 1.031 17 M CB -0.752 31.838 32.600 -0.016 0.000 1.893 17 M HN 0.505 nan 8.290 nan 0.000 0.456 18 G N 3.169 111.954 108.800 -0.025 0.000 2.241 18 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 18 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 18 G C 0.159 175.042 174.900 -0.028 0.000 0.998 18 G CA -0.191 44.894 45.100 -0.024 0.000 0.621 18 G HN 0.564 nan 8.290 nan 0.000 0.519 19 L N 1.616 122.820 121.223 -0.033 0.000 2.453 19 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 19 L C 1.009 177.849 176.870 -0.049 0.000 1.179 19 L CA -0.506 54.312 54.840 -0.038 0.000 0.813 19 L CB 0.462 42.497 42.059 -0.040 0.000 1.110 19 L HN 0.536 nan 8.230 nan 0.000 0.466 20 N N -0.191 118.474 118.700 -0.059 0.000 2.379 20 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 20 N C 0.439 175.885 175.510 -0.105 0.000 1.254 20 N CA -0.547 52.460 53.050 -0.071 0.000 0.958 20 N CB 0.531 38.977 38.487 -0.067 0.000 1.208 20 N HN 0.468 nan 8.380 nan 0.000 0.532 21 E N -0.240 119.897 120.200 -0.105 0.000 2.085 21 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 21 E C 1.306 177.779 176.600 -0.211 0.000 0.994 21 E CA 1.451 57.777 56.400 -0.124 0.000 0.801 21 E CB -0.186 29.457 29.700 -0.094 0.000 0.743 21 E HN 0.762 nan 8.360 nan 0.000 0.453 22 E N -0.351 119.679 120.200 -0.283 0.000 2.077 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 22 E C 2.090 178.130 176.600 -0.933 0.000 0.989 22 E CA 1.169 57.231 56.400 -0.562 0.000 0.800 22 E CB 0.011 29.424 29.700 -0.477 0.000 0.746 22 E HN 0.376 nan 8.360 nan 0.000 0.452 23 Q N 0.139 119.626 119.800 -0.521 0.000 2.119 23 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 23 Q C 2.037 177.944 176.000 -0.156 0.000 0.972 23 Q CA 1.097 56.733 55.803 -0.279 0.000 0.847 23 Q CB 0.001 28.702 28.738 -0.061 0.000 0.903 23 Q HN 0.119 nan 8.270 nan 0.000 0.433 24 K N 0.406 120.714 120.400 -0.153 0.000 2.147 24 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 24 K C 1.969 178.537 176.600 -0.054 0.000 1.049 24 K CA 1.197 57.437 56.287 -0.079 0.000 0.936 24 K CB 0.055 32.510 32.500 -0.074 0.000 0.722 24 K HN 0.052 nan 8.250 nan 0.000 0.446 25 E N 0.864 120.984 120.200 -0.132 0.000 2.046 25 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 25 E C 1.590 178.261 176.600 0.119 0.000 0.982 25 E CA 1.335 57.706 56.400 -0.050 0.000 0.800 25 E CB -0.292 29.331 29.700 -0.127 0.000 0.756 25 E HN 0.289 nan 8.360 nan 0.000 0.449 26 F N 0.726 120.713 119.950 0.063 0.000 2.095 26 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 26 F C 2.764 178.631 175.800 0.112 0.000 1.104 26 F CA 1.192 59.252 58.000 0.100 0.000 1.232 26 F CB -0.310 38.727 39.000 0.063 0.000 0.987 26 F HN 0.199 nan 8.300 nan 0.000 0.475 27 Q N 1.016 120.971 119.800 0.258 0.000 2.096 27 Q HA -0.282 4.057 4.340 -0.000 0.000 0.204 27 Q C 2.105 178.222 176.000 0.196 0.000 0.982 27 Q CA 1.826 57.725 55.803 0.161 0.000 0.850 27 Q CB -0.068 28.708 28.738 0.064 0.000 0.901 27 Q HN 0.120 nan 8.270 nan 0.000 0.422 28 K N -0.290 120.216 120.400 0.176 0.000 2.026 28 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 28 K C 1.813 178.576 176.600 0.271 0.000 1.048 28 K CA 1.537 57.947 56.287 0.204 0.000 0.929 28 K CB -0.450 32.131 32.500 0.135 0.000 0.713 28 K HN 0.137 nan 8.250 nan 0.000 0.439 29 V N 0.887 120.965 119.914 0.273 0.000 2.295 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 29 V C 2.359 178.694 176.094 0.403 0.000 1.049 29 V CA 2.016 64.498 62.300 0.303 0.000 1.024 29 V CB -0.927 31.075 31.823 0.298 0.000 0.648 29 V HN 0.495 nan 8.190 nan 0.000 0.447 30 A N -0.552 122.522 122.820 0.424 0.000 1.902 30 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 30 A C 2.119 179.906 177.584 0.339 0.000 1.181 30 A CA 2.003 54.248 52.037 0.348 0.000 0.623 30 A CB -0.709 18.310 19.000 0.032 0.000 0.818 30 A HN 0.512 nan 8.150 nan 0.000 0.443 31 F N 1.301 121.352 119.950 0.168 0.000 2.134 31 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 31 F C 1.713 177.603 175.800 0.150 0.000 1.097 31 F CA 2.007 60.085 58.000 0.130 0.000 1.264 31 F CB -0.236 38.809 39.000 0.077 0.000 1.001 31 F HN 0.233 nan 8.300 nan 0.000 0.479 32 D N -0.214 120.267 120.400 0.134 0.000 2.144 32 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 32 D C 2.087 178.401 176.300 0.024 0.000 0.984 32 D CA 1.374 55.391 54.000 0.028 0.000 0.834 32 D CB -0.765 40.125 40.800 0.149 0.000 0.955 32 D HN 0.373 nan 8.370 nan 0.000 0.465 33 F N 1.581 121.554 119.950 0.040 0.000 2.134 33 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 33 F C 2.189 177.997 175.800 0.013 0.000 1.097 33 F CA 1.524 59.566 58.000 0.070 0.000 1.264 33 F CB -0.237 38.885 39.000 0.204 0.000 1.001 33 F HN -0.060 nan 8.300 nan 0.000 0.479 34 A N 0.468 123.322 122.820 0.057 0.000 1.902 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 34 A C 2.393 179.823 177.584 -0.256 0.000 1.181 34 A CA 1.840 53.833 52.037 -0.074 0.000 0.623 34 A CB -1.583 17.424 19.000 0.012 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.443 35 A N -0.657 121.929 122.820 -0.391 0.000 1.969 35 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 35 A C 2.254 179.680 177.584 -0.262 0.000 1.169 35 A CA 1.668 53.480 52.037 -0.374 0.000 0.635 35 A CB -0.381 18.311 19.000 -0.513 0.000 0.810 35 A HN 0.571 nan 8.150 nan 0.000 0.445 36 R N -1.011 119.332 120.500 -0.262 0.000 2.090 36 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 36 R C 1.365 177.495 176.300 -0.285 0.000 1.100 36 R CA 1.217 57.181 56.100 -0.227 0.000 0.991 36 R CB 0.017 30.217 30.300 -0.166 0.000 0.893 36 R HN 0.372 nan 8.270 nan 0.000 0.443 37 E N -0.541 119.384 120.200 -0.458 0.000 2.389 37 E HA 0.054 4.404 4.350 -0.000 0.000 0.199 37 E C 1.649 178.061 176.600 -0.314 0.000 0.978 37 E CA 0.532 56.657 56.400 -0.459 0.000 0.912 37 E CB 0.515 29.699 29.700 -0.860 0.000 0.907 37 E HN 0.396 nan 8.360 nan 0.000 0.494 38 M N -0.056 119.358 119.600 -0.310 0.000 2.906 38 M HA 0.222 4.702 4.480 -0.000 0.000 0.252 38 M C 2.394 178.484 176.300 -0.350 0.000 1.359 38 M CA 0.789 55.967 55.300 -0.203 0.000 1.239 38 M CB -0.145 32.480 32.600 0.041 0.000 1.229 38 M HN 0.006 nan 8.290 nan 0.000 0.547 39 A N 1.380 124.059 122.820 -0.235 0.000 1.892 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 39 A C -0.414 177.003 177.584 -0.278 0.000 1.188 39 A CA 1.881 53.794 52.037 -0.206 0.000 0.631 39 A CB -2.142 16.775 19.000 -0.137 0.000 0.822 39 A HN 0.321 nan 8.150 nan 0.000 0.447 40 P HA -0.048 nan 4.420 nan 0.000 0.225 40 P C 0.645 177.716 177.300 -0.383 0.000 1.148 40 P CA 0.990 63.923 63.100 -0.278 0.000 0.779 40 P CB 0.019 31.584 31.700 -0.225 0.000 0.780 41 N N -2.077 116.255 118.700 -0.612 0.000 2.220 41 N HA 0.129 4.868 4.740 -0.000 0.000 0.195 41 N C 1.402 176.195 175.510 -1.195 0.000 1.123 41 N CA -0.031 52.447 53.050 -0.953 0.000 0.874 41 N CB -0.268 37.430 38.487 -1.315 0.000 0.995 41 N HN 0.155 nan 8.380 nan 0.000 0.498 42 M N 1.373 120.473 119.600 -0.833 0.000 2.088 42 M HA -0.231 4.249 4.480 -0.000 0.000 0.256 42 M C 1.979 178.116 176.300 -0.272 0.000 1.071 42 M CA 1.950 56.969 55.300 -0.468 0.000 1.097 42 M CB -0.044 32.402 32.600 -0.257 0.000 1.315 42 M HN 0.150 nan 8.290 nan 0.000 0.406 43 A N -0.307 122.357 122.820 -0.261 0.000 1.908 43 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 43 A C 1.943 179.455 177.584 -0.120 0.000 1.181 43 A CA 2.154 54.093 52.037 -0.164 0.000 0.627 43 A CB -0.976 17.926 19.000 -0.163 0.000 0.818 43 A HN 0.768 nan 8.150 nan 0.000 0.445 44 E N -1.219 118.871 120.200 -0.183 0.000 2.072 44 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 44 E C 1.784 178.423 176.600 0.066 0.000 0.985 44 E CA 1.203 57.549 56.400 -0.090 0.000 0.801 44 E CB -0.210 29.408 29.700 -0.136 0.000 0.750 44 E HN 0.767 nan 8.360 nan 0.000 0.452 45 W N 1.417 122.690 121.300 -0.045 0.000 2.363 45 W HA -0.123 4.537 4.660 -0.000 0.000 0.296 45 W C 2.015 178.518 176.519 -0.026 0.000 1.212 45 W CA 1.273 58.595 57.345 -0.039 0.000 1.260 45 W CB -1.264 28.167 29.460 -0.049 0.000 1.131 45 W HN 0.325 nan 8.180 nan 0.000 0.530 46 D N -0.205 120.311 120.400 0.194 0.000 2.097 46 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 46 D C 2.056 178.398 176.300 0.069 0.000 0.984 46 D CA 1.748 55.815 54.000 0.112 0.000 0.826 46 D CB -0.106 40.729 40.800 0.058 0.000 0.973 46 D HN -0.077 nan 8.370 nan 0.000 0.460 47 Q N 0.527 120.352 119.800 0.043 0.000 2.079 47 Q HA -0.050 4.289 4.340 -0.000 0.000 0.200 47 Q C 1.444 177.465 176.000 0.035 0.000 0.974 47 Q CA 1.625 57.442 55.803 0.023 0.000 0.840 47 Q CB 0.053 28.792 28.738 0.001 0.000 0.898 47 Q HN 0.230 nan 8.270 nan 0.000 0.430 48 K N 0.156 120.590 120.400 0.056 0.000 2.404 48 K HA 0.086 4.405 4.320 -0.000 0.000 0.194 48 K C -0.634 175.997 176.600 0.052 0.000 1.023 48 K CA 0.276 56.594 56.287 0.052 0.000 1.094 48 K CB 0.449 32.987 32.500 0.063 0.000 0.841 48 K HN 0.205 nan 8.250 nan 0.000 0.523 49 E N 1.255 121.495 120.200 0.066 0.000 2.252 49 E HA -0.204 4.145 4.350 -0.000 0.000 0.218 49 E C -1.030 175.587 176.600 0.029 0.000 1.253 49 E CA 0.178 56.608 56.400 0.050 0.000 0.705 49 E CB -1.485 28.231 29.700 0.027 0.000 1.172 49 E HN 0.323 nan 8.360 nan 0.000 0.369 50 L N 0.699 121.949 121.223 0.045 0.000 2.289 50 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 50 L C 0.336 177.121 176.870 -0.142 0.000 1.049 50 L CA -0.653 54.173 54.840 -0.022 0.000 0.804 50 L CB 0.697 42.770 42.059 0.023 0.000 1.195 50 L HN 0.128 nan 8.230 nan 0.000 0.428 51 F N 5.927 125.671 119.950 -0.344 0.000 2.405 51 F HA 0.276 4.802 4.527 -0.000 0.000 0.358 51 F C -1.343 174.121 175.800 -0.560 0.000 1.151 51 F CA -1.914 55.791 58.000 -0.491 0.000 1.161 51 F CB 0.845 39.553 39.000 -0.487 0.000 1.245 51 F HN 0.329 nan 8.300 nan 0.000 0.545 52 P HA -0.046 nan 4.420 nan 0.000 0.235 52 P C 1.047 177.901 177.300 -0.743 0.000 1.720 52 P CA 0.331 62.821 63.100 -1.017 0.000 1.003 52 P CB 0.270 30.882 31.700 -1.813 0.000 1.968 53 V N 1.382 120.941 119.914 -0.591 0.000 2.252 53 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 53 V C 2.126 178.169 176.094 -0.086 0.000 1.056 53 V CA 2.283 64.377 62.300 -0.344 0.000 1.022 53 V CB -0.745 30.999 31.823 -0.132 0.000 0.641 53 V HN 0.293 nan 8.190 nan 0.000 0.445 54 D N -0.175 120.185 120.400 -0.067 0.000 2.117 54 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 54 D C 2.150 178.480 176.300 0.050 0.000 0.987 54 D CA 1.371 55.379 54.000 0.014 0.000 0.829 54 D CB -0.407 40.410 40.800 0.028 0.000 0.961 54 D HN 0.355 nan 8.370 nan 0.000 0.460 55 V N 1.030 120.965 119.914 0.036 0.000 2.427 55 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 55 V C 2.525 178.741 176.094 0.204 0.000 1.051 55 V CA 1.192 63.590 62.300 0.162 0.000 1.048 55 V CB -0.380 31.573 31.823 0.218 0.000 0.666 55 V HN 0.191 nan 8.190 nan 0.000 0.456 56 M N -0.765 118.850 119.600 0.026 0.000 2.159 56 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 56 M C 2.419 178.759 176.300 0.067 0.000 1.063 56 M CA 1.726 57.056 55.300 0.051 0.000 1.110 56 M CB -0.424 32.161 32.600 -0.025 0.000 1.374 56 M HN 0.205 nan 8.290 nan 0.000 0.411 57 R N 0.133 120.677 120.500 0.072 0.000 2.148 57 R HA -0.084 4.255 4.340 -0.000 0.000 0.227 57 R C 2.063 178.367 176.300 0.006 0.000 1.103 57 R CA 1.025 57.135 56.100 0.017 0.000 0.983 57 R CB -0.094 30.224 30.300 0.030 0.000 0.874 57 R HN 0.375 nan 8.270 nan 0.000 0.451 58 K N 0.147 120.596 120.400 0.082 0.000 2.103 58 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 58 K C 2.114 178.661 176.600 -0.088 0.000 1.052 58 K CA 1.154 57.502 56.287 0.103 0.000 0.945 58 K CB -0.037 32.656 32.500 0.321 0.000 0.722 58 K HN 0.113 nan 8.250 nan 0.000 0.443 59 A N 1.654 124.386 122.820 -0.147 0.000 1.902 59 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 59 A C 2.377 179.754 177.584 -0.345 0.000 1.181 59 A CA 1.825 53.560 52.037 -0.505 0.000 0.623 59 A CB -0.649 18.267 19.000 -0.139 0.000 0.818 59 A HN 0.319 nan 8.150 nan 0.000 0.443 60 A N -0.832 121.883 122.820 -0.174 0.000 1.972 60 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 60 A C 2.070 179.525 177.584 -0.215 0.000 1.169 60 A CA 1.564 53.505 52.037 -0.160 0.000 0.635 60 A CB -0.530 18.395 19.000 -0.125 0.000 0.810 60 A HN 0.659 nan 8.150 nan 0.000 0.446 61 Q N -0.637 119.039 119.800 -0.207 0.000 2.226 61 Q HA -0.047 4.292 4.340 -0.000 0.000 0.204 61 Q C 1.606 177.442 176.000 -0.274 0.000 0.975 61 Q CA 1.098 56.790 55.803 -0.185 0.000 0.866 61 Q CB -0.241 28.425 28.738 -0.120 0.000 0.915 61 Q HN 0.687 nan 8.270 nan 0.000 0.440 62 L N -1.242 119.700 121.223 -0.469 0.000 2.554 62 L HA 0.110 4.450 4.340 -0.000 0.000 0.226 62 L C 1.081 177.502 176.870 -0.748 0.000 1.137 62 L CA 0.494 54.938 54.840 -0.660 0.000 0.863 62 L CB 0.143 41.583 42.059 -1.031 0.000 0.985 62 L HN 0.399 nan 8.230 nan 0.000 0.451 63 G N -0.825 107.646 108.800 -0.548 0.000 2.138 63 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.193 63 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.193 63 G C 0.440 175.250 174.900 -0.150 0.000 0.998 63 G CA -0.303 44.599 45.100 -0.330 0.000 0.668 63 G HN 0.367 nan 8.290 nan 0.000 0.516 64 F N 0.791 120.654 119.950 -0.145 0.000 2.765 64 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 64 F C 2.362 178.144 175.800 -0.030 0.000 1.111 64 F CA 0.187 58.134 58.000 -0.088 0.000 1.359 64 F CB 0.574 39.512 39.000 -0.105 0.000 1.097 64 F HN 0.267 nan 8.300 nan 0.000 0.577 65 G N 0.077 108.928 108.800 0.084 0.000 2.494 65 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 65 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 65 G C 1.094 176.060 174.900 0.110 0.000 1.140 65 G CA 0.647 45.787 45.100 0.066 0.000 0.801 65 G HN 0.364 nan 8.290 nan 0.000 0.536 66 G N 0.011 108.826 108.800 0.026 0.000 4.412 66 G HA2 0.381 4.340 3.960 -0.000 0.000 0.262 66 G HA3 0.381 4.340 3.960 -0.000 0.000 0.262 66 G C 0.733 175.583 174.900 -0.083 0.000 1.142 66 G CA 0.012 45.076 45.100 -0.061 0.000 0.783 66 G HN 0.022 nan 8.290 nan 0.000 0.533 67 V N 0.452 120.340 119.914 -0.043 0.000 2.250 67 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 67 V C 1.860 177.954 176.094 0.001 0.000 1.060 67 V CA 2.262 64.551 62.300 -0.019 0.000 1.030 67 V CB -0.791 31.016 31.823 -0.026 0.000 0.643 67 V HN 0.805 nan 8.190 nan 0.000 0.445 68 Y N -1.744 118.527 120.300 -0.047 0.000 2.751 68 Y HA 0.632 5.181 4.550 -0.000 0.000 0.289 68 Y C 0.250 176.201 175.900 0.085 0.000 1.110 68 Y CA -1.189 56.899 58.100 -0.020 0.000 1.251 68 Y CB -0.306 38.109 38.460 -0.075 0.000 1.178 68 Y HN -0.015 nan 8.280 nan 0.000 0.540 69 I N 1.822 122.350 120.570 -0.069 0.000 2.488 69 I HA 0.185 4.355 4.170 -0.000 0.000 0.299 69 I C 0.452 176.554 176.117 -0.024 0.000 0.984 69 I CA -1.105 60.163 61.300 -0.052 0.000 1.250 69 I CB 1.365 39.294 38.000 -0.117 0.000 1.389 69 I HN 0.376 nan 8.210 nan 0.000 0.488 70 Q N 2.054 121.833 119.800 -0.035 0.000 2.349 70 Q HA 0.002 4.342 4.340 -0.000 0.000 0.287 70 Q C 1.161 177.131 176.000 -0.050 0.000 1.044 70 Q CA 0.250 56.031 55.803 -0.037 0.000 0.918 70 Q CB 0.866 29.569 28.738 -0.058 0.000 1.242 70 Q HN 0.800 nan 8.270 nan 0.000 0.405 71 T N -1.687 112.848 114.554 -0.032 0.000 2.962 71 T HA -0.162 4.187 4.350 -0.000 0.000 0.270 71 T C 1.120 175.799 174.700 -0.035 0.000 1.088 71 T CA 1.291 63.371 62.100 -0.032 0.000 1.127 71 T CB -0.064 68.794 68.868 -0.017 0.000 0.883 71 T HN 0.743 nan 8.240 nan 0.000 0.493 72 D N 2.457 122.835 120.400 -0.036 0.000 2.310 72 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 72 D C 1.624 177.883 176.300 -0.068 0.000 0.965 72 D CA 1.156 55.145 54.000 -0.020 0.000 0.879 72 D CB -0.485 40.321 40.800 0.010 0.000 0.921 72 D HN 0.585 nan 8.370 nan 0.000 0.510 73 V N -4.497 115.336 119.914 -0.135 0.000 3.121 73 V HA 0.693 4.812 4.120 -0.000 0.000 0.344 73 V C 1.289 177.319 176.094 -0.108 0.000 1.390 73 V CA -0.023 62.162 62.300 -0.191 0.000 1.177 73 V CB -0.067 31.579 31.823 -0.295 0.000 1.163 73 V HN 0.319 nan 8.190 nan 0.000 0.484 74 G N -0.594 108.163 108.800 -0.072 0.000 2.176 74 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.232 74 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.232 74 G C 0.629 175.492 174.900 -0.063 0.000 0.986 74 G CA 0.001 45.066 45.100 -0.059 0.000 0.643 74 G HN 1.360 nan 8.290 nan 0.000 0.522 75 G N -0.400 108.359 108.800 -0.068 0.000 2.621 75 G HA2 0.505 4.465 3.960 -0.000 0.000 0.271 75 G HA3 0.505 4.465 3.960 -0.000 0.000 0.271 75 G C 0.978 175.842 174.900 -0.060 0.000 1.236 75 G CA 0.830 45.890 45.100 -0.066 0.000 0.958 75 G HN 0.631 nan 8.290 nan 0.000 0.512 76 S N -0.988 114.674 115.700 -0.062 0.000 2.517 76 S HA 0.259 4.728 4.470 -0.000 0.000 0.214 76 S C 1.757 176.328 174.600 -0.049 0.000 0.991 76 S CA 0.711 58.868 58.200 -0.072 0.000 0.906 76 S CB 0.394 63.528 63.200 -0.111 0.000 0.789 76 S HN 1.802 nan 8.310 nan 0.000 0.513 77 G N 2.099 110.887 108.800 -0.020 0.000 2.283 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 77 G C 0.008 174.921 174.900 0.023 0.000 1.029 77 G CA 0.299 45.407 45.100 0.013 0.000 0.840 77 G HN 0.452 nan 8.290 nan 0.000 0.505 78 L N 0.234 121.459 121.223 0.002 0.000 2.454 78 L HA 0.599 4.939 4.340 -0.000 0.000 0.256 78 L C 1.493 178.378 176.870 0.024 0.000 1.136 78 L CA -0.248 54.585 54.840 -0.012 0.000 0.804 78 L CB 1.092 43.062 42.059 -0.148 0.000 1.181 78 L HN 0.422 nan 8.230 nan 0.000 0.469 79 S N 0.223 115.927 115.700 0.007 0.000 2.661 79 S HA 0.292 4.761 4.470 -0.000 0.000 0.265 79 S C 1.071 175.599 174.600 -0.119 0.000 1.225 79 S CA -0.757 57.427 58.200 -0.028 0.000 0.986 79 S CB 1.143 64.339 63.200 -0.006 0.000 1.008 79 S HN 0.489 nan 8.310 nan 0.000 0.565 80 R N -0.388 120.014 120.500 -0.164 0.000 2.081 80 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 80 R C 2.094 178.277 176.300 -0.195 0.000 1.131 80 R CA 0.982 56.927 56.100 -0.258 0.000 0.960 80 R CB -1.760 28.402 30.300 -0.230 0.000 0.856 80 R HN 0.663 nan 8.270 nan 0.000 0.436 81 L N 1.817 122.971 121.223 -0.115 0.000 2.056 81 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 81 L C 1.401 178.230 176.870 -0.069 0.000 1.078 81 L CA 1.885 56.677 54.840 -0.079 0.000 0.749 81 L CB -0.635 41.400 42.059 -0.041 0.000 0.901 81 L HN 0.019 nan 8.230 nan 0.000 0.433 82 D N -0.902 119.475 120.400 -0.037 0.000 2.123 82 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 82 D C 2.016 178.229 176.300 -0.144 0.000 0.992 82 D CA 1.977 55.985 54.000 0.014 0.000 0.833 82 D CB -0.354 40.482 40.800 0.060 0.000 0.954 82 D HN 0.373 nan 8.370 nan 0.000 0.455 83 T N 0.040 114.439 114.554 -0.259 0.000 2.746 83 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 83 T C 2.038 176.420 174.700 -0.530 0.000 1.039 83 T CA 1.519 63.316 62.100 -0.504 0.000 1.142 83 T CB -0.277 68.276 68.868 -0.525 0.000 0.866 83 T HN 0.079 nan 8.240 nan 0.000 0.444 84 S N 0.501 116.035 115.700 -0.277 0.000 2.356 84 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 84 S C 2.178 176.728 174.600 -0.084 0.000 1.032 84 S CA 1.235 59.357 58.200 -0.130 0.000 1.005 84 S CB -0.567 62.585 63.200 -0.081 0.000 0.867 84 S HN 0.287 nan 8.310 nan 0.000 0.449 85 V N 1.919 121.781 119.914 -0.086 0.000 2.332 85 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 85 V C 2.306 178.368 176.094 -0.054 0.000 1.055 85 V CA 2.045 64.320 62.300 -0.041 0.000 1.038 85 V CB -0.612 31.213 31.823 0.003 0.000 0.651 85 V HN 0.518 nan 8.190 nan 0.000 0.450 86 I N -1.034 119.445 120.570 -0.153 0.000 2.202 86 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 86 I C 2.324 178.371 176.117 -0.116 0.000 1.091 86 I CA 1.915 63.071 61.300 -0.240 0.000 1.368 86 I CB -0.390 37.322 38.000 -0.480 0.000 1.058 86 I HN 0.232 nan 8.210 nan 0.000 0.410 87 F N 0.766 120.627 119.950 -0.149 0.000 2.186 87 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 87 F C 2.676 178.450 175.800 -0.044 0.000 1.090 87 F CA 0.905 58.841 58.000 -0.106 0.000 1.307 87 F CB -0.224 38.729 39.000 -0.077 0.000 1.019 87 F HN 0.174 nan 8.300 nan 0.000 0.489 88 E N 1.106 121.397 120.200 0.153 0.000 2.051 88 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 88 E C 2.279 178.933 176.600 0.089 0.000 0.991 88 E CA 1.160 57.618 56.400 0.097 0.000 0.799 88 E CB -0.129 29.596 29.700 0.041 0.000 0.748 88 E HN 0.315 nan 8.360 nan 0.000 0.449 89 A N 1.100 123.969 122.820 0.082 0.000 1.902 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 89 A C 2.242 179.939 177.584 0.190 0.000 1.181 89 A CA 1.144 53.273 52.037 0.153 0.000 0.623 89 A CB -0.629 18.465 19.000 0.158 0.000 0.818 89 A HN 0.331 nan 8.150 nan 0.000 0.443 90 L N -0.808 120.492 121.223 0.129 0.000 2.093 90 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 90 L C 2.966 179.931 176.870 0.157 0.000 1.085 90 L CA 0.897 55.824 54.840 0.145 0.000 0.755 90 L CB -0.489 41.628 42.059 0.097 0.000 0.904 90 L HN 0.433 nan 8.230 nan 0.000 0.435 91 A N 0.065 122.973 122.820 0.146 0.000 2.125 91 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 91 A C 2.350 180.047 177.584 0.188 0.000 1.156 91 A CA 1.832 53.965 52.037 0.159 0.000 0.671 91 A CB -0.808 18.282 19.000 0.150 0.000 0.794 91 A HN 0.541 nan 8.150 nan 0.000 0.459 92 T N -3.556 111.103 114.554 0.175 0.000 2.995 92 T HA 0.113 4.462 4.350 -0.000 0.000 0.269 92 T C 1.686 176.535 174.700 0.249 0.000 1.091 92 T CA 1.399 63.609 62.100 0.183 0.000 1.128 92 T CB -0.252 68.779 68.868 0.272 0.000 0.891 92 T HN 0.313 nan 8.240 nan 0.000 0.492 93 G N -0.165 108.745 108.800 0.184 0.000 2.447 93 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 93 G HA3 0.177 4.137 3.960 -0.000 0.000 0.211 93 G C 0.422 175.409 174.900 0.146 0.000 1.184 93 G CA 0.610 45.777 45.100 0.112 0.000 0.813 93 G HN 0.683 nan 8.290 nan 0.000 0.540 94 C N 0.262 119.683 119.300 0.203 0.000 2.833 94 C HA 0.568 5.028 4.460 -0.000 0.000 0.383 94 C C 1.584 176.697 174.990 0.205 0.000 1.058 94 C CA -0.057 59.088 59.018 0.212 0.000 1.259 94 C CB 0.472 28.382 27.740 0.284 0.000 1.726 94 C HN 0.276 nan 8.230 nan 0.000 0.484 95 T N 1.850 116.553 114.554 0.248 0.000 2.777 95 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 95 T C 2.021 176.775 174.700 0.089 0.000 1.040 95 T CA 2.097 64.336 62.100 0.231 0.000 1.141 95 T CB -0.021 69.059 68.868 0.354 0.000 0.868 95 T HN 0.842 nan 8.240 nan 0.000 0.444 96 S N 0.860 116.586 115.700 0.043 0.000 2.353 96 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 96 S C 2.211 176.630 174.600 -0.301 0.000 1.035 96 S CA 2.113 60.163 58.200 -0.250 0.000 1.025 96 S CB -0.852 62.331 63.200 -0.027 0.000 0.902 96 S HN 0.532 nan 8.310 nan 0.000 0.440 97 T N 1.156 115.664 114.554 -0.075 0.000 2.821 97 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 97 T C 1.924 176.569 174.700 -0.093 0.000 1.046 97 T CA 1.808 63.866 62.100 -0.070 0.000 1.139 97 T CB -0.868 68.004 68.868 0.007 0.000 0.871 97 T HN 0.523 nan 8.240 nan 0.000 0.454 98 T N 1.956 116.458 114.554 -0.085 0.000 2.821 98 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 98 T C 2.424 176.900 174.700 -0.373 0.000 1.046 98 T CA 1.049 63.045 62.100 -0.173 0.000 1.139 98 T CB -0.485 68.336 68.868 -0.078 0.000 0.871 98 T HN 0.430 nan 8.240 nan 0.000 0.454 99 A N 0.641 123.240 122.820 -0.369 0.000 1.933 99 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 99 A C 2.096 179.385 177.584 -0.492 0.000 1.175 99 A CA 1.551 53.292 52.037 -0.493 0.000 0.628 99 A CB -0.964 17.598 19.000 -0.731 0.000 0.814 99 A HN 0.597 nan 8.150 nan 0.000 0.444 100 Y N 0.511 120.517 120.300 -0.490 0.000 2.200 100 Y HA -0.139 4.410 4.550 -0.000 0.000 0.290 100 Y C 1.930 177.745 175.900 -0.141 0.000 1.137 100 Y CA 1.461 59.401 58.100 -0.265 0.000 1.163 100 Y CB -0.314 38.047 38.460 -0.164 0.000 0.988 100 Y HN 0.264 nan 8.280 nan 0.000 0.518 101 I N 0.094 120.419 120.570 -0.408 0.000 2.208 101 I HA -0.368 3.801 4.170 -0.000 0.000 0.245 101 I C 2.671 178.558 176.117 -0.384 0.000 1.097 101 I CA 1.787 62.868 61.300 -0.364 0.000 1.363 101 I CB -0.662 37.217 38.000 -0.201 0.000 1.051 101 I HN 0.393 nan 8.210 nan 0.000 0.413 102 S N 1.138 116.473 115.700 -0.608 0.000 2.368 102 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 102 S C 1.993 176.475 174.600 -0.197 0.000 1.029 102 S CA 0.928 58.817 58.200 -0.518 0.000 0.988 102 S CB -0.802 61.964 63.200 -0.723 0.000 0.838 102 S HN 0.419 nan 8.310 nan 0.000 0.462 103 I N 1.859 122.273 120.570 -0.260 0.000 2.179 103 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 103 I C 2.991 179.018 176.117 -0.149 0.000 1.088 103 I CA 1.839 63.049 61.300 -0.150 0.000 1.357 103 I CB -0.665 37.286 38.000 -0.082 0.000 1.051 103 I HN 0.480 nan 8.210 nan 0.000 0.409 104 H N 1.721 120.533 119.070 -0.430 0.000 2.319 104 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 104 H C 1.899 177.146 175.328 -0.135 0.000 1.092 104 H CA 1.830 57.707 56.048 -0.286 0.000 1.302 104 H CB -0.156 29.378 29.762 -0.381 0.000 1.373 104 H HN 0.363 nan 8.280 nan 0.000 0.497 105 N N 0.484 119.182 118.700 -0.003 0.000 2.104 105 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 105 N C 2.317 177.763 175.510 -0.106 0.000 1.024 105 N CA 1.301 54.317 53.050 -0.056 0.000 0.853 105 N CB -0.247 38.301 38.487 0.101 0.000 1.008 105 N HN 0.454 nan 8.380 nan 0.000 0.424 106 M N 0.567 120.176 119.600 0.016 0.000 2.117 106 M HA -0.154 4.325 4.480 -0.000 0.000 0.262 106 M C 2.207 178.559 176.300 0.088 0.000 1.065 106 M CA 1.412 56.773 55.300 0.101 0.000 1.114 106 M CB -0.079 32.515 32.600 -0.010 0.000 1.361 106 M HN 0.181 nan 8.290 nan 0.000 0.408 107 C N 0.551 119.829 119.300 -0.036 0.000 2.432 107 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 107 C C 3.004 177.964 174.990 -0.050 0.000 1.249 107 C CA 1.097 60.099 59.018 -0.027 0.000 1.725 107 C CB -1.575 26.126 27.740 -0.065 0.000 2.028 107 C HN 0.745 nan 8.230 nan 0.000 0.477 108 A N -0.922 121.809 122.820 -0.148 0.000 1.933 108 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 108 A C 1.938 179.489 177.584 -0.056 0.000 1.175 108 A CA 1.637 53.588 52.037 -0.143 0.000 0.628 108 A CB -0.979 17.888 19.000 -0.221 0.000 0.814 108 A HN 0.801 nan 8.150 nan 0.000 0.444 109 W N 0.363 121.546 121.300 -0.195 0.000 2.363 109 W HA -0.159 4.500 4.660 -0.000 0.000 0.296 109 W C 2.106 178.615 176.519 -0.018 0.000 1.212 109 W CA 2.033 59.303 57.345 -0.125 0.000 1.260 109 W CB -0.217 29.224 29.460 -0.032 0.000 1.131 109 W HN 0.290 nan 8.180 nan 0.000 0.530 110 M N -0.203 119.461 119.600 0.106 0.000 2.117 110 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 110 M C 1.989 178.275 176.300 -0.023 0.000 1.065 110 M CA 1.782 57.117 55.300 0.058 0.000 1.114 110 M CB -0.691 32.036 32.600 0.211 0.000 1.361 110 M HN 0.009 nan 8.290 nan 0.000 0.408 111 I N 0.001 120.545 120.570 -0.044 0.000 2.286 111 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 111 I C 2.171 178.225 176.117 -0.105 0.000 1.104 111 I CA 1.258 62.541 61.300 -0.028 0.000 1.397 111 I CB -0.514 37.487 38.000 0.001 0.000 1.072 111 I HN 0.283 nan 8.210 nan 0.000 0.417 112 D N 0.708 120.990 120.400 -0.196 0.000 2.117 112 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 112 D C 2.152 178.220 176.300 -0.387 0.000 0.987 112 D CA 1.577 55.427 54.000 -0.251 0.000 0.829 112 D CB 0.124 40.783 40.800 -0.235 0.000 0.961 112 D HN 0.108 nan 8.370 nan 0.000 0.460 113 S N -1.425 113.856 115.700 -0.698 0.000 2.414 113 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 113 S C 1.091 175.095 174.600 -0.993 0.000 1.022 113 S CA 0.438 58.023 58.200 -1.026 0.000 0.958 113 S CB -0.081 61.988 63.200 -1.885 0.000 0.797 113 S HN 0.304 nan 8.310 nan 0.000 0.493 114 F N 0.882 120.653 119.950 -0.299 0.000 2.728 114 F HA 0.397 4.924 4.527 -0.000 0.000 0.314 114 F C 1.416 177.161 175.800 -0.092 0.000 1.094 114 F CA -0.709 57.189 58.000 -0.169 0.000 1.217 114 F CB -0.288 38.620 39.000 -0.153 0.000 1.056 114 F HN 0.086 nan 8.300 nan 0.000 0.577 115 G N 0.598 109.424 108.800 0.043 0.000 2.562 115 G HA2 0.331 4.291 3.960 -0.000 0.000 0.275 115 G HA3 0.331 4.291 3.960 -0.000 0.000 0.275 115 G C -0.274 174.651 174.900 0.041 0.000 1.196 115 G CA -0.568 44.571 45.100 0.064 0.000 0.908 115 G HN 0.252 nan 8.290 nan 0.000 0.524 116 N N -0.540 118.197 118.700 0.062 0.000 2.379 116 N HA 0.144 4.884 4.740 -0.000 0.000 0.260 116 N C 0.935 176.480 175.510 0.059 0.000 1.254 116 N CA -0.597 52.483 53.050 0.050 0.000 0.958 116 N CB 0.797 39.314 38.487 0.050 0.000 1.208 116 N HN 0.347 nan 8.380 nan 0.000 0.532 117 E N 0.275 120.513 120.200 0.064 0.000 2.130 117 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 117 E C 1.200 177.895 176.600 0.158 0.000 0.998 117 E CA 1.443 57.919 56.400 0.126 0.000 0.806 117 E CB -0.295 29.456 29.700 0.085 0.000 0.738 117 E HN 0.732 nan 8.360 nan 0.000 0.459 118 E N 0.591 120.832 120.200 0.068 0.000 2.077 118 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 118 E C 2.229 178.835 176.600 0.009 0.000 0.989 118 E CA 0.930 57.347 56.400 0.028 0.000 0.800 118 E CB -0.101 29.597 29.700 -0.004 0.000 0.746 118 E HN 0.336 nan 8.360 nan 0.000 0.452 119 Q N 0.361 120.189 119.800 0.047 0.000 2.079 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 119 Q C 2.214 178.276 176.000 0.103 0.000 0.974 119 Q CA 0.964 56.825 55.803 0.096 0.000 0.840 119 Q CB -0.058 28.820 28.738 0.234 0.000 0.898 119 Q HN 0.169 nan 8.270 nan 0.000 0.430 120 R N -0.150 120.387 120.500 0.062 0.000 2.073 120 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 120 R C 1.832 178.053 176.300 -0.132 0.000 1.134 120 R CA 1.556 57.633 56.100 -0.039 0.000 0.952 120 R CB -0.309 29.921 30.300 -0.116 0.000 0.850 120 R HN 0.397 nan 8.270 nan 0.000 0.433 121 H N -0.107 118.936 119.070 -0.045 0.000 2.529 121 H HA 0.030 4.586 4.556 -0.000 0.000 0.277 121 H C 1.871 177.139 175.328 -0.099 0.000 0.999 121 H CA 0.941 56.953 56.048 -0.060 0.000 1.256 121 H CB 0.232 29.959 29.762 -0.058 0.000 1.402 121 H HN 0.107 nan 8.280 nan 0.000 0.566 122 K N 0.081 120.425 120.400 -0.093 0.000 2.078 122 K HA -0.029 4.290 4.320 -0.000 0.000 0.203 122 K C 1.097 177.532 176.600 -0.276 0.000 1.043 122 K CA 0.883 57.003 56.287 -0.277 0.000 0.960 122 K CB 0.066 32.222 32.500 -0.573 0.000 0.761 122 K HN 0.230 nan 8.250 nan 0.000 0.448 123 F N 0.572 120.521 119.950 -0.002 0.000 2.317 123 F HA -0.081 4.446 4.527 -0.000 0.000 0.293 123 F C 2.581 178.351 175.800 -0.048 0.000 1.085 123 F CA 0.060 58.051 58.000 -0.015 0.000 1.390 123 F CB -0.207 38.787 39.000 -0.010 0.000 1.077 123 F HN 0.095 nan 8.300 nan 0.000 0.517 124 C N 0.655 120.016 119.300 0.102 0.000 2.432 124 C HA -0.111 4.348 4.460 -0.000 0.000 0.277 124 C C 0.086 175.060 174.990 -0.026 0.000 1.249 124 C CA 0.829 59.845 59.018 -0.003 0.000 1.725 124 C CB -1.732 25.963 27.740 -0.075 0.000 2.028 124 C HN 0.259 nan 8.230 nan 0.000 0.477 125 P HA -0.120 nan 4.420 nan 0.000 0.214 125 P C -1.247 176.041 177.300 -0.020 0.000 1.163 125 P CA 2.478 65.558 63.100 -0.032 0.000 0.889 125 P CB -1.183 30.502 31.700 -0.024 0.000 0.790 126 P HA -0.076 nan 4.420 nan 0.000 0.223 126 P C 1.481 178.772 177.300 -0.016 0.000 1.151 126 P CA 1.251 64.347 63.100 -0.007 0.000 0.787 126 P CB -0.334 31.380 31.700 0.023 0.000 0.788 127 L N -0.884 120.345 121.223 0.010 0.000 2.131 127 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 127 L C 2.780 179.707 176.870 0.094 0.000 1.087 127 L CA 1.055 55.923 54.840 0.046 0.000 0.767 127 L CB -0.950 41.061 42.059 -0.080 0.000 0.917 127 L HN 0.013 nan 8.230 nan 0.000 0.441 128 C N -0.392 118.915 119.300 0.013 0.000 2.432 128 C HA -0.109 4.350 4.460 -0.000 0.000 0.280 128 C C 2.786 177.752 174.990 -0.040 0.000 1.353 128 C CA 1.478 60.495 59.018 -0.002 0.000 1.766 128 C CB -0.974 26.742 27.740 -0.040 0.000 1.924 128 C HN 0.642 nan 8.230 nan 0.000 0.509 129 T N -3.545 110.970 114.554 -0.065 0.000 3.060 129 T HA 0.214 4.564 4.350 -0.000 0.000 0.249 129 T C 0.892 175.497 174.700 -0.158 0.000 1.079 129 T CA 0.150 62.193 62.100 -0.095 0.000 1.013 129 T CB -0.326 68.497 68.868 -0.076 0.000 0.975 129 T HN 0.477 nan 8.240 nan 0.000 0.518 130 M N 0.802 120.271 119.600 -0.218 0.000 2.653 130 M HA -0.225 4.255 4.480 -0.000 0.000 0.203 130 M C 1.057 177.035 176.300 -0.537 0.000 0.502 130 M CA 1.000 55.985 55.300 -0.526 0.000 0.601 130 M CB -1.528 30.701 32.600 -0.618 0.000 2.228 130 M HN 0.552 nan 8.290 nan 0.000 0.711 131 E N 1.320 121.365 120.200 -0.258 0.000 2.150 131 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 131 E C 0.237 176.744 176.600 -0.155 0.000 0.985 131 E CA 1.065 57.379 56.400 -0.142 0.000 0.814 131 E CB 0.460 30.123 29.700 -0.062 0.000 0.752 131 E HN 0.545 nan 8.360 nan 0.000 0.466 132 K N -0.250 120.028 120.400 -0.204 0.000 2.375 132 K HA 0.361 4.681 4.320 -0.000 0.000 0.249 132 K C -1.189 175.284 176.600 -0.212 0.000 0.942 132 K CA -0.695 55.536 56.287 -0.093 0.000 0.806 132 K CB 1.628 34.156 32.500 0.045 0.000 1.227 132 K HN -0.119 nan 8.250 nan 0.000 0.430 133 F N 0.723 120.805 119.950 0.220 0.000 2.507 133 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 133 F C 0.267 176.217 175.800 0.251 0.000 1.068 133 F CA -0.716 57.503 58.000 0.366 0.000 0.965 133 F CB 1.874 41.117 39.000 0.406 0.000 1.192 133 F HN 0.497 nan 8.300 nan 0.000 0.476 134 A N 1.070 124.207 122.820 0.528 0.000 2.356 134 A HA 0.849 5.168 4.320 -0.000 0.000 0.323 134 A C -0.973 176.701 177.584 0.151 0.000 1.119 134 A CA -0.548 51.555 52.037 0.110 0.000 0.790 134 A CB 1.313 20.245 19.000 -0.114 0.000 1.273 134 A HN 0.619 nan 8.150 nan 0.000 0.452 135 S N -0.267 115.411 115.700 -0.037 0.000 2.536 135 S HA 0.534 5.004 4.470 -0.000 0.000 0.287 135 S C -1.644 173.085 174.600 0.215 0.000 1.101 135 S CA -0.286 57.982 58.200 0.112 0.000 0.950 135 S CB 1.188 64.412 63.200 0.040 0.000 1.056 135 S HN 0.608 nan 8.310 nan 0.000 0.481 136 Y N 2.044 122.428 120.300 0.140 0.000 2.341 136 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 136 Y C -0.751 175.261 175.900 0.188 0.000 0.997 136 Y CA -1.338 56.845 58.100 0.138 0.000 1.149 136 Y CB 0.402 38.930 38.460 0.114 0.000 1.171 136 Y HN 0.665 nan 8.280 nan 0.000 0.494 137 C N 8.649 127.815 119.300 -0.222 0.000 2.250 137 C HA 0.350 4.809 4.460 -0.000 0.000 0.319 137 C C 0.782 175.555 174.990 -0.362 0.000 1.124 137 C CA -0.730 58.202 59.018 -0.143 0.000 1.527 137 C CB -0.720 27.098 27.740 0.129 0.000 2.001 137 C HN 1.002 nan 8.230 nan 0.000 0.435 138 L N 2.924 123.927 121.223 -0.367 0.000 2.666 138 L HA 0.356 4.696 4.340 -0.000 0.000 0.184 138 L C 1.220 178.055 176.870 -0.057 0.000 1.092 138 L CA 1.309 55.989 54.840 -0.267 0.000 0.857 138 L CB -0.487 41.382 42.059 -0.316 0.000 1.281 138 L HN 0.494 nan 8.230 nan 0.000 0.489 139 T N 2.183 116.742 114.554 0.010 0.000 2.940 139 T HA 0.242 4.591 4.350 -0.000 0.000 0.309 139 T C -0.240 174.528 174.700 0.114 0.000 1.056 139 T CA 0.169 62.321 62.100 0.087 0.000 1.137 139 T CB 0.276 69.234 68.868 0.149 0.000 0.976 139 T HN 0.309 nan 8.240 nan 0.000 0.547 140 E N 2.552 122.819 120.200 0.111 0.000 2.392 140 E HA 0.243 4.592 4.350 -0.000 0.000 0.269 140 E C -1.988 174.677 176.600 0.108 0.000 0.924 140 E CA -2.348 54.109 56.400 0.094 0.000 0.784 140 E CB 1.710 31.448 29.700 0.062 0.000 1.292 140 E HN 0.187 nan 8.360 nan 0.000 0.447 141 P HA -0.150 nan 4.420 nan 0.000 0.216 141 P C 0.961 178.302 177.300 0.069 0.000 1.150 141 P CA 1.409 64.547 63.100 0.064 0.000 0.843 141 P CB 0.159 31.870 31.700 0.017 0.000 0.787 142 G N -2.431 106.401 108.800 0.053 0.000 3.088 142 G HA2 0.075 4.035 3.960 -0.000 0.000 0.217 142 G HA3 0.075 4.035 3.960 -0.000 0.000 0.217 142 G C 0.029 174.958 174.900 0.047 0.000 1.159 142 G CA 0.125 45.252 45.100 0.045 0.000 0.760 142 G HN 0.159 nan 8.290 nan 0.000 0.550 143 S N -0.425 115.310 115.700 0.059 0.000 2.746 143 S HA 0.588 5.057 4.470 -0.000 0.000 0.273 143 S C 0.620 175.256 174.600 0.060 0.000 1.172 143 S CA -0.292 57.940 58.200 0.053 0.000 1.116 143 S CB 1.581 64.809 63.200 0.047 0.000 1.057 143 S HN 0.310 nan 8.310 nan 0.000 0.483 144 G N 1.593 110.421 108.800 0.046 0.000 2.463 144 G HA2 0.136 4.096 3.960 -0.000 0.000 0.211 144 G HA3 0.136 4.096 3.960 -0.000 0.000 0.211 144 G C 1.169 176.074 174.900 0.009 0.000 1.881 144 G CA -0.034 45.080 45.100 0.024 0.000 0.722 144 G HN 0.533 nan 8.290 nan 0.000 0.709 145 S N 0.677 116.377 115.700 0.000 0.000 2.382 145 S HA -0.062 4.407 4.470 -0.000 0.000 0.228 145 S C 1.124 175.738 174.600 0.024 0.000 1.027 145 S CA 1.170 59.372 58.200 0.003 0.000 0.991 145 S CB -0.131 63.068 63.200 -0.002 0.000 0.823 145 S HN 0.431 nan 8.310 nan 0.000 0.469 146 D N 1.149 121.567 120.400 0.031 0.000 2.896 146 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 146 D C 0.964 177.296 176.300 0.053 0.000 1.193 146 D CA -0.058 53.968 54.000 0.044 0.000 0.983 146 D CB 0.008 40.831 40.800 0.038 0.000 1.074 146 D HN 0.165 nan 8.370 nan 0.000 0.496 147 A N 1.611 124.464 122.820 0.056 0.000 1.978 147 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 147 A C 2.115 179.745 177.584 0.078 0.000 1.170 147 A CA 1.482 53.553 52.037 0.057 0.000 0.636 147 A CB -0.346 18.682 19.000 0.046 0.000 0.810 147 A HN 0.479 nan 8.150 nan 0.000 0.448 148 A N 0.136 123.027 122.820 0.118 0.000 2.239 148 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 148 A C 1.975 179.609 177.584 0.084 0.000 1.171 148 A CA 1.382 53.510 52.037 0.152 0.000 0.768 148 A CB -0.649 18.493 19.000 0.237 0.000 0.790 148 A HN 0.934 nan 8.150 nan 0.000 0.478 149 S N -0.138 115.598 115.700 0.061 0.000 2.597 149 S HA 0.314 4.784 4.470 -0.000 0.000 0.224 149 S C 0.475 175.094 174.600 0.031 0.000 0.955 149 S CA -0.276 57.947 58.200 0.039 0.000 0.933 149 S CB -1.232 61.989 63.200 0.034 0.000 0.788 149 S HN 0.549 nan 8.310 nan 0.000 0.488 150 L N -0.550 120.693 121.223 0.033 0.000 2.529 150 L HA 0.273 4.613 4.340 -0.000 0.000 0.287 150 L C 0.811 177.688 176.870 0.012 0.000 1.241 150 L CA 0.288 55.141 54.840 0.023 0.000 0.857 150 L CB -0.104 41.964 42.059 0.015 0.000 1.113 150 L HN 0.109 nan 8.230 nan 0.000 0.504 151 L N 0.170 121.400 121.223 0.011 0.000 2.609 151 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 151 L C 0.826 177.694 176.870 -0.004 0.000 1.087 151 L CA -0.055 54.788 54.840 0.005 0.000 0.874 151 L CB -0.011 42.055 42.059 0.012 0.000 1.114 151 L HN 0.835 nan 8.230 nan 0.000 0.488 152 T N 1.875 116.426 114.554 -0.007 0.000 2.822 152 T HA 0.048 4.398 4.350 -0.000 0.000 0.288 152 T C 0.565 175.223 174.700 -0.070 0.000 0.991 152 T CA 0.177 62.260 62.100 -0.029 0.000 1.176 152 T CB 0.214 69.055 68.868 -0.044 0.000 0.951 152 T HN 0.331 nan 8.240 nan 0.000 0.526 153 S N 1.862 117.524 115.700 -0.064 0.000 2.608 153 S HA 0.757 5.226 4.470 -0.000 0.000 0.291 153 S C -0.365 174.179 174.600 -0.093 0.000 1.146 153 S CA -1.068 57.094 58.200 -0.064 0.000 1.043 153 S CB 1.902 65.087 63.200 -0.025 0.000 1.037 153 S HN 0.846 nan 8.310 nan 0.000 0.520 154 A N 2.073 124.843 122.820 -0.083 0.000 2.646 154 A HA 0.533 4.853 4.320 -0.000 0.000 0.312 154 A C -0.263 177.385 177.584 0.106 0.000 1.245 154 A CA -0.758 51.241 52.037 -0.064 0.000 0.755 154 A CB 0.360 19.187 19.000 -0.288 0.000 1.132 154 A HN 0.825 nan 8.150 nan 0.000 0.458 155 K N 2.522 123.002 120.400 0.133 0.000 2.276 155 K HA 0.239 4.559 4.320 -0.000 0.000 0.285 155 K C -0.122 176.585 176.600 0.178 0.000 1.062 155 K CA -0.384 55.986 56.287 0.139 0.000 0.918 155 K CB 0.546 33.086 32.500 0.067 0.000 1.055 155 K HN 0.611 nan 8.250 nan 0.000 0.477 156 K N 3.436 123.924 120.400 0.146 0.000 2.412 156 K HA -0.043 4.276 4.320 -0.000 0.000 0.281 156 K C -0.751 175.817 176.600 -0.053 0.000 1.027 156 K CA 0.312 56.557 56.287 -0.071 0.000 0.989 156 K CB 0.581 33.012 32.500 -0.115 0.000 0.935 156 K HN 0.592 nan 8.250 nan 0.000 0.475 157 Q N 3.469 123.222 119.800 -0.078 0.000 2.650 157 Q HA 0.235 4.574 4.340 -0.000 0.000 0.239 157 Q C -0.143 175.846 176.000 -0.019 0.000 0.893 157 Q CA 0.166 55.952 55.803 -0.028 0.000 0.755 157 Q CB 1.116 29.854 28.738 0.000 0.000 1.349 157 Q HN 0.977 nan 8.270 nan 0.000 0.461 158 G N 3.263 112.044 108.800 -0.031 0.000 2.557 158 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.292 158 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.292 158 G C 0.054 174.929 174.900 -0.042 0.000 1.162 158 G CA 0.380 45.474 45.100 -0.011 0.000 0.964 158 G HN 0.677 nan 8.290 nan 0.000 0.541 159 D N 1.651 122.061 120.400 0.017 0.000 2.424 159 D HA 0.333 4.973 4.640 -0.000 0.000 0.220 159 D C 0.300 176.431 176.300 -0.281 0.000 1.150 159 D CA 0.388 54.322 54.000 -0.111 0.000 0.831 159 D CB 0.305 41.047 40.800 -0.097 0.000 0.981 159 D HN 0.485 nan 8.370 nan 0.000 0.500 160 H N -1.230 117.748 119.070 -0.153 0.000 2.894 160 H HA 0.380 4.936 4.556 -0.000 0.000 0.368 160 H C -1.117 174.087 175.328 -0.206 0.000 1.181 160 H CA -0.501 55.476 56.048 -0.118 0.000 1.146 160 H CB 1.167 30.913 29.762 -0.028 0.000 1.839 160 H HN -0.124 nan 8.280 nan 0.000 0.557 161 Y N 0.736 121.105 120.300 0.115 0.000 2.377 161 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 161 Y C -0.402 175.520 175.900 0.037 0.000 1.011 161 Y CA -0.912 57.213 58.100 0.041 0.000 1.093 161 Y CB 1.285 39.741 38.460 -0.007 0.000 1.201 161 Y HN 0.310 nan 8.280 nan 0.000 0.455 162 I N 5.398 126.072 120.570 0.173 0.000 2.307 162 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 162 I C -0.706 175.438 176.117 0.045 0.000 1.021 162 I CA -0.759 60.593 61.300 0.088 0.000 1.224 162 I CB 0.468 38.501 38.000 0.054 0.000 1.376 162 I HN 0.409 nan 8.210 nan 0.000 0.470 163 L N 7.670 128.892 121.223 -0.001 0.000 2.312 163 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 163 L C 0.238 177.103 176.870 -0.008 0.000 1.070 163 L CA 0.124 54.903 54.840 -0.103 0.000 0.805 163 L CB 0.464 42.305 42.059 -0.363 0.000 1.174 163 L HN 0.463 nan 8.230 nan 0.000 0.434 164 N N 1.930 120.623 118.700 -0.011 0.000 2.397 164 N HA 0.779 5.519 4.740 -0.000 0.000 0.291 164 N C -0.393 175.157 175.510 0.066 0.000 1.065 164 N CA -0.089 52.995 53.050 0.057 0.000 0.884 164 N CB 2.570 41.075 38.487 0.029 0.000 1.551 164 N HN 0.751 nan 8.380 nan 0.000 0.487 165 G N 0.233 109.114 108.800 0.134 0.000 2.362 165 G HA2 0.252 4.212 3.960 -0.000 0.000 0.288 165 G HA3 0.252 4.212 3.960 -0.000 0.000 0.288 165 G C -1.761 173.243 174.900 0.173 0.000 1.305 165 G CA -0.407 44.766 45.100 0.121 0.000 0.910 165 G HN 0.752 nan 8.290 nan 0.000 0.518 166 S N -0.603 115.171 115.700 0.122 0.000 2.541 166 S HA 0.836 5.306 4.470 -0.000 0.000 0.271 166 S C -1.259 173.388 174.600 0.077 0.000 1.133 166 S CA -0.927 57.309 58.200 0.060 0.000 0.876 166 S CB 2.697 65.886 63.200 -0.017 0.000 1.105 166 S HN 0.694 nan 8.310 nan 0.000 0.470 167 K N 0.931 121.364 120.400 0.055 0.000 2.208 167 K HA 0.885 5.205 4.320 -0.000 0.000 0.247 167 K C -0.437 176.188 176.600 0.042 0.000 0.953 167 K CA -0.647 55.688 56.287 0.080 0.000 0.837 167 K CB 2.033 34.609 32.500 0.127 0.000 1.131 167 K HN 0.937 nan 8.250 nan 0.000 0.431 168 A N 0.811 123.683 122.820 0.087 0.000 2.380 168 A HA 0.738 5.058 4.320 -0.000 0.000 0.315 168 A C -0.688 177.032 177.584 0.228 0.000 1.101 168 A CA -0.629 51.424 52.037 0.027 0.000 0.771 168 A CB 0.178 19.146 19.000 -0.053 0.000 1.287 168 A HN 0.705 nan 8.150 nan 0.000 0.436 169 F N -0.710 119.270 119.950 0.050 0.000 3.034 169 F HA -0.177 4.349 4.527 -0.000 0.000 0.286 169 F C 0.415 176.279 175.800 0.108 0.000 0.804 169 F CA 0.009 58.049 58.000 0.067 0.000 1.161 169 F CB -1.549 37.484 39.000 0.055 0.000 1.317 169 F HN 0.402 nan 8.300 nan 0.000 0.453 170 I N 0.984 121.701 120.570 0.245 0.000 2.578 170 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 170 I C 0.990 177.241 176.117 0.225 0.000 1.126 170 I CA 0.217 61.664 61.300 0.246 0.000 1.380 170 I CB -0.043 38.101 38.000 0.241 0.000 1.408 170 I HN 0.012 nan 8.210 nan 0.000 0.532 171 S N 5.185 121.053 115.700 0.280 0.000 2.516 171 S HA 0.373 4.843 4.470 -0.000 0.000 0.282 171 S C 1.302 175.997 174.600 0.157 0.000 1.286 171 S CA 0.316 58.672 58.200 0.259 0.000 1.066 171 S CB 0.931 64.380 63.200 0.415 0.000 0.884 171 S HN 1.042 nan 8.310 nan 0.000 0.491 172 G N 1.969 110.681 108.800 -0.147 0.000 2.199 172 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 172 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 172 G C 0.283 174.970 174.900 -0.355 0.000 0.982 172 G CA -0.137 44.674 45.100 -0.482 0.000 0.632 172 G HN 1.268 nan 8.290 nan 0.000 0.529 173 A N -0.162 122.592 122.820 -0.111 0.000 2.567 173 A HA 0.583 4.903 4.320 -0.000 0.000 0.240 173 A C 2.132 179.439 177.584 -0.462 0.000 1.053 173 A CA 2.357 54.376 52.037 -0.031 0.000 0.755 173 A CB -0.155 18.915 19.000 0.117 0.000 0.978 173 A HN 2.474 nan 8.150 nan 0.000 0.507 174 G N 1.387 109.652 108.800 -0.892 0.000 2.399 174 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.216 174 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.216 174 G C 0.871 175.449 174.900 -0.537 0.000 1.096 174 G CA 0.583 45.024 45.100 -1.098 0.000 0.650 174 G HN 0.645 nan 8.290 nan 0.000 0.512 175 E N 1.128 121.035 120.200 -0.489 0.000 2.140 175 E HA 0.177 4.527 4.350 -0.000 0.000 0.191 175 E C 1.372 177.875 176.600 -0.161 0.000 0.973 175 E CA 0.705 56.855 56.400 -0.417 0.000 0.829 175 E CB -0.145 28.976 29.700 -0.966 0.000 0.781 175 E HN 0.453 nan 8.360 nan 0.000 0.466 176 S N 1.717 117.315 115.700 -0.169 0.000 2.568 176 S HA 0.008 4.478 4.470 -0.000 0.000 0.282 176 S C 0.682 175.297 174.600 0.024 0.000 1.338 176 S CA -0.075 58.092 58.200 -0.054 0.000 1.045 176 S CB 0.770 63.757 63.200 -0.356 0.000 0.873 176 S HN 0.127 nan 8.310 nan 0.000 0.516 177 D N 0.731 121.187 120.400 0.093 0.000 2.388 177 D HA 0.229 4.868 4.640 -0.000 0.000 0.208 177 D C 0.051 176.451 176.300 0.167 0.000 1.035 177 D CA 0.661 54.774 54.000 0.189 0.000 0.875 177 D CB 0.426 41.337 40.800 0.185 0.000 0.984 177 D HN 0.382 nan 8.370 nan 0.000 0.508 178 I N 1.048 121.597 120.570 -0.034 0.000 2.406 178 I HA 0.203 4.372 4.170 -0.000 0.000 0.290 178 I C -1.213 174.744 176.117 -0.267 0.000 0.999 178 I CA -0.756 60.515 61.300 -0.049 0.000 1.124 178 I CB 1.532 39.496 38.000 -0.060 0.000 1.289 178 I HN -0.238 nan 8.210 nan 0.000 0.441 179 Y N 5.176 125.525 120.300 0.081 0.000 2.328 179 Y HA 0.411 4.961 4.550 -0.000 0.000 0.336 179 Y C -0.065 175.870 175.900 0.059 0.000 0.960 179 Y CA -0.943 57.228 58.100 0.119 0.000 1.134 179 Y CB 1.794 40.369 38.460 0.192 0.000 1.166 179 Y HN 0.153 nan 8.280 nan 0.000 0.464 180 V N 5.622 125.639 119.914 0.171 0.000 2.353 180 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 180 V C -0.252 175.909 176.094 0.113 0.000 1.049 180 V CA -0.637 61.743 62.300 0.133 0.000 0.896 180 V CB 0.359 32.315 31.823 0.222 0.000 1.025 180 V HN 0.517 nan 8.190 nan 0.000 0.475 181 V N 6.203 126.148 119.914 0.050 0.000 2.398 181 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 181 V C 0.192 176.226 176.094 -0.100 0.000 1.026 181 V CA -0.699 61.586 62.300 -0.025 0.000 0.868 181 V CB 1.729 33.521 31.823 -0.053 0.000 0.982 181 V HN 0.669 nan 8.190 nan 0.000 0.443 182 M N 4.488 124.012 119.600 -0.127 0.000 2.084 182 M HA 0.416 4.896 4.480 -0.000 0.000 0.351 182 M C -0.555 175.671 176.300 -0.124 0.000 1.240 182 M CA 0.193 55.428 55.300 -0.109 0.000 1.083 182 M CB 0.607 33.151 32.600 -0.094 0.000 1.593 182 M HN 0.737 nan 8.290 nan 0.000 0.463 183 C N 2.085 121.296 119.300 -0.149 0.000 2.848 183 C HA 0.630 5.090 4.460 -0.000 0.000 0.317 183 C C 0.416 175.329 174.990 -0.128 0.000 1.260 183 C CA -1.160 57.758 59.018 -0.166 0.000 1.656 183 C CB 2.405 29.989 27.740 -0.260 0.000 2.174 183 C HN 0.848 nan 8.230 nan 0.000 0.479 184 R N 0.757 121.195 120.500 -0.103 0.000 2.198 184 R HA 0.382 4.722 4.340 -0.000 0.000 0.339 184 R C 0.924 177.178 176.300 -0.076 0.000 1.020 184 R CA 0.287 56.346 56.100 -0.069 0.000 0.864 184 R CB 0.665 30.942 30.300 -0.038 0.000 1.105 184 R HN 1.042 nan 8.270 nan 0.000 0.463 185 T N -0.071 114.437 114.554 -0.077 0.000 3.015 185 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 185 T C 0.945 175.648 174.700 0.005 0.000 1.057 185 T CA 0.286 62.360 62.100 -0.044 0.000 1.066 185 T CB 0.725 69.548 68.868 -0.075 0.000 0.959 185 T HN 0.524 nan 8.240 nan 0.000 0.488 186 G N 0.619 109.415 108.800 -0.007 0.000 3.247 186 G HA2 0.647 4.607 3.960 -0.000 0.000 0.163 186 G HA3 0.647 4.607 3.960 -0.000 0.000 0.163 186 G C 0.300 175.197 174.900 -0.004 0.000 1.206 186 G CA -0.296 44.804 45.100 0.001 0.000 0.918 186 G HN 0.479 nan 8.290 nan 0.000 0.625 187 G N -0.427 108.368 108.800 -0.008 0.000 2.535 187 G HA2 0.546 4.506 3.960 -0.000 0.000 0.282 187 G HA3 0.546 4.506 3.960 -0.000 0.000 0.282 187 G C -2.438 172.453 174.900 -0.014 0.000 1.350 187 G CA -0.741 44.353 45.100 -0.010 0.000 1.039 187 G HN 0.453 nan 8.290 nan 0.000 0.509 188 P HA 0.427 nan 4.420 nan 0.000 0.273 188 P C 0.583 177.868 177.300 -0.025 0.000 1.250 188 P CA 1.167 64.258 63.100 -0.015 0.000 0.793 188 P CB 0.501 32.194 31.700 -0.012 0.000 1.011 189 G N 0.691 109.478 108.800 -0.023 0.000 2.796 189 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.571 189 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.571 189 G C -2.106 172.761 174.900 -0.056 0.000 1.370 189 G CA -0.445 44.629 45.100 -0.044 0.000 0.856 189 G HN 0.313 nan 8.290 nan 0.000 0.538 190 P HA -0.031 nan 4.420 nan 0.000 0.216 190 P C 1.748 178.953 177.300 -0.157 0.000 1.150 190 P CA 1.847 64.818 63.100 -0.215 0.000 0.837 190 P CB -0.030 31.153 31.700 -0.861 0.000 0.786 191 K N -1.123 119.173 120.400 -0.173 0.000 2.442 191 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 191 K C 1.831 178.405 176.600 -0.044 0.000 1.042 191 K CA 1.121 57.347 56.287 -0.101 0.000 0.958 191 K CB -0.600 31.840 32.500 -0.099 0.000 0.766 191 K HN 0.181 nan 8.250 nan 0.000 0.474 192 G N 0.779 109.559 108.800 -0.033 0.000 3.284 192 G HA2 0.169 4.129 3.960 -0.000 0.000 0.236 192 G HA3 0.169 4.129 3.960 -0.000 0.000 0.236 192 G C 0.217 175.106 174.900 -0.019 0.000 1.158 192 G CA -0.330 44.758 45.100 -0.021 0.000 0.774 192 G HN 0.035 nan 8.290 nan 0.000 0.545 193 I N 0.942 121.510 120.570 -0.002 0.000 2.392 193 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 193 I C -0.185 175.914 176.117 -0.030 0.000 0.985 193 I CA -0.336 60.959 61.300 -0.007 0.000 1.221 193 I CB 2.005 40.034 38.000 0.048 0.000 1.366 193 I HN -0.120 nan 8.210 nan 0.000 0.467 194 S N 3.692 119.342 115.700 -0.084 0.000 2.599 194 S HA 0.414 4.884 4.470 -0.000 0.000 0.294 194 S C -1.161 173.364 174.600 -0.125 0.000 1.094 194 S CA -0.565 57.568 58.200 -0.113 0.000 0.931 194 S CB 2.163 65.252 63.200 -0.185 0.000 1.093 194 S HN 0.734 nan 8.310 nan 0.000 0.488 195 C N 3.168 122.404 119.300 -0.106 0.000 2.281 195 C HA 0.807 5.267 4.460 -0.000 0.000 0.325 195 C C -0.370 174.563 174.990 -0.094 0.000 1.282 195 C CA -0.514 58.456 59.018 -0.080 0.000 1.640 195 C CB -1.640 26.074 27.740 -0.044 0.000 2.288 195 C HN 0.851 nan 8.230 nan 0.000 0.507 196 I N 6.299 126.804 120.570 -0.108 0.000 2.582 196 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 196 I C -0.792 175.288 176.117 -0.062 0.000 1.066 196 I CA -0.494 60.748 61.300 -0.098 0.000 1.053 196 I CB 2.109 40.004 38.000 -0.175 0.000 1.241 196 I HN 0.449 nan 8.210 nan 0.000 0.421 197 V N 7.601 127.478 119.914 -0.063 0.000 2.461 197 V HA 0.310 4.429 4.120 -0.000 0.000 0.275 197 V C -0.167 175.924 176.094 -0.004 0.000 1.047 197 V CA -0.285 61.944 62.300 -0.118 0.000 0.955 197 V CB 1.315 32.876 31.823 -0.436 0.000 0.988 197 V HN 0.434 nan 8.190 nan 0.000 0.471 198 V N 5.049 125.020 119.914 0.095 0.000 2.540 198 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 198 V C -0.090 176.173 176.094 0.282 0.000 1.035 198 V CA -0.795 61.618 62.300 0.189 0.000 0.873 198 V CB 1.854 33.826 31.823 0.248 0.000 0.992 198 V HN 0.898 nan 8.190 nan 0.000 0.428 199 E N 2.650 123.005 120.200 0.259 0.000 2.242 199 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 199 E C -0.407 176.374 176.600 0.302 0.000 1.002 199 E CA -0.830 55.752 56.400 0.303 0.000 0.841 199 E CB 1.959 31.822 29.700 0.272 0.000 1.109 199 E HN 0.516 nan 8.360 nan 0.000 0.394 200 K N 0.696 121.324 120.400 0.380 0.000 2.436 200 K HA 0.047 4.367 4.320 -0.000 0.000 0.275 200 K C 0.649 177.378 176.600 0.215 0.000 0.999 200 K CA 1.176 57.666 56.287 0.339 0.000 0.980 200 K CB 0.206 32.944 32.500 0.396 0.000 0.919 200 K HN 0.763 nan 8.250 nan 0.000 0.484 201 G N 2.322 111.217 108.800 0.158 0.000 2.238 201 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 201 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 201 G C 0.003 174.954 174.900 0.086 0.000 0.996 201 G CA 0.098 45.266 45.100 0.114 0.000 0.632 201 G HN 0.651 nan 8.290 nan 0.000 0.503 202 T N 3.996 118.605 114.554 0.091 0.000 2.817 202 T HA 0.456 4.805 4.350 -0.000 0.000 0.295 202 T C -1.995 172.726 174.700 0.036 0.000 0.958 202 T CA -0.179 61.969 62.100 0.080 0.000 1.157 202 T CB 1.337 70.271 68.868 0.110 0.000 0.898 202 T HN 0.138 nan 8.240 nan 0.000 0.536 203 P HA 0.232 nan 4.420 nan 0.000 0.265 203 P C 1.055 178.353 177.300 -0.003 0.000 1.193 203 P CA 0.750 63.854 63.100 0.006 0.000 0.765 203 P CB 0.340 32.045 31.700 0.008 0.000 0.823 204 G N 1.324 110.103 108.800 -0.035 0.000 2.194 204 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 204 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 204 G C -0.369 174.469 174.900 -0.103 0.000 0.987 204 G CA -0.194 44.883 45.100 -0.039 0.000 0.635 204 G HN 0.593 nan 8.290 nan 0.000 0.520 205 L N 2.526 123.644 121.223 -0.175 0.000 2.282 205 L HA 0.834 5.174 4.340 -0.000 0.000 0.288 205 L C 0.313 176.838 176.870 -0.575 0.000 1.033 205 L CA -0.020 54.570 54.840 -0.417 0.000 0.807 205 L CB 1.619 43.458 42.059 -0.368 0.000 1.209 205 L HN 0.748 nan 8.230 nan 0.000 0.423 206 S N 3.139 118.369 115.700 -0.784 0.000 2.697 206 S HA 0.802 5.272 4.470 -0.000 0.000 0.289 206 S C -0.878 173.109 174.600 -1.020 0.000 1.149 206 S CA -0.727 57.043 58.200 -0.717 0.000 0.850 206 S CB 1.286 64.282 63.200 -0.341 0.000 1.151 206 S HN 0.354 nan 8.310 nan 0.000 0.491 207 F N -0.178 119.661 119.950 -0.185 0.000 2.577 207 F HA 0.750 5.276 4.527 -0.000 0.000 0.318 207 F C 1.023 176.744 175.800 -0.132 0.000 1.065 207 F CA -0.589 57.306 58.000 -0.175 0.000 0.929 207 F CB 1.888 40.802 39.000 -0.143 0.000 1.237 207 F HN 0.986 nan 8.300 nan 0.000 0.468 208 G N 0.489 109.327 108.800 0.064 0.000 2.563 208 G HA2 0.394 4.354 3.960 -0.000 0.000 0.283 208 G HA3 0.394 4.354 3.960 -0.000 0.000 0.283 208 G C -0.798 174.107 174.900 0.008 0.000 1.309 208 G CA -0.935 44.164 45.100 -0.001 0.000 1.022 208 G HN 0.739 nan 8.290 nan 0.000 0.501 209 K N -0.582 119.805 120.400 -0.021 0.000 2.276 209 K HA 0.204 4.524 4.320 -0.000 0.000 0.259 209 K C -0.004 176.575 176.600 -0.034 0.000 1.001 209 K CA -0.404 55.868 56.287 -0.026 0.000 0.927 209 K CB 0.843 33.325 32.500 -0.031 0.000 0.969 209 K HN 0.316 nan 8.250 nan 0.000 0.490 210 K N 2.277 122.655 120.400 -0.038 0.000 2.338 210 K HA -0.002 4.318 4.320 -0.000 0.000 0.290 210 K C -0.543 176.039 176.600 -0.029 0.000 1.069 210 K CA -0.211 56.049 56.287 -0.044 0.000 0.941 210 K CB 0.495 32.964 32.500 -0.052 0.000 1.023 210 K HN 0.495 nan 8.250 nan 0.000 0.477 211 E N 3.753 123.939 120.200 -0.025 0.000 2.384 211 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 211 E C -0.384 176.222 176.600 0.011 0.000 1.012 211 E CA -0.005 56.386 56.400 -0.015 0.000 0.901 211 E CB 0.751 30.439 29.700 -0.020 0.000 0.967 211 E HN 0.329 nan 8.360 nan 0.000 0.435 212 K N 2.938 123.344 120.400 0.011 0.000 2.234 212 K HA 0.306 4.625 4.320 -0.000 0.000 0.282 212 K C 0.170 176.793 176.600 0.039 0.000 1.039 212 K CA -0.165 56.135 56.287 0.023 0.000 0.928 212 K CB 1.154 33.662 32.500 0.013 0.000 1.039 212 K HN 0.398 nan 8.250 nan 0.000 0.470 213 K N 0.571 121.003 120.400 0.054 0.000 2.409 213 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 213 K C 1.049 177.682 176.600 0.054 0.000 1.036 213 K CA -0.934 55.392 56.287 0.064 0.000 0.871 213 K CB 1.274 33.833 32.500 0.099 0.000 1.374 213 K HN -0.035 nan 8.250 nan 0.000 0.459 214 V N 0.355 120.294 119.914 0.041 0.000 2.427 214 V HA -0.059 4.060 4.120 -0.000 0.000 0.248 214 V C 0.947 177.074 176.094 0.055 0.000 1.051 214 V CA 2.081 64.399 62.300 0.031 0.000 1.048 214 V CB -0.222 31.606 31.823 0.009 0.000 0.666 214 V HN 0.939 nan 8.190 nan 0.000 0.456 215 G N -4.631 104.224 108.800 0.091 0.000 2.815 215 G HA2 0.430 4.390 3.960 -0.000 0.000 0.305 215 G HA3 0.430 4.390 3.960 -0.000 0.000 0.305 215 G C -1.391 173.705 174.900 0.326 0.000 1.277 215 G CA -0.245 44.959 45.100 0.173 0.000 0.795 215 G HN -0.040 nan 8.290 nan 0.000 0.528 216 W N 0.299 121.648 121.300 0.082 0.000 5.538 216 W HA -0.150 4.510 4.660 -0.000 0.000 0.377 216 W C 1.162 177.732 176.519 0.085 0.000 1.406 216 W CA -0.137 57.272 57.345 0.106 0.000 0.940 216 W CB -1.735 27.797 29.460 0.121 0.000 2.536 216 W HN 0.519 nan 8.180 nan 0.000 1.504 217 N N -0.227 118.615 118.700 0.236 0.000 2.396 217 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 217 N C 1.922 177.493 175.510 0.103 0.000 1.028 217 N CA 1.551 54.690 53.050 0.148 0.000 0.893 217 N CB -0.442 38.115 38.487 0.116 0.000 0.967 217 N HN 0.398 nan 8.380 nan 0.000 0.440 218 S N 0.140 115.897 115.700 0.095 0.000 2.555 218 S HA -0.064 4.405 4.470 -0.000 0.000 0.230 218 S C 0.569 175.167 174.600 -0.003 0.000 0.978 218 S CA -0.043 58.173 58.200 0.026 0.000 0.934 218 S CB -0.218 62.988 63.200 0.010 0.000 0.766 218 S HN 0.399 nan 8.310 nan 0.000 0.533 219 Q N 1.671 121.481 119.800 0.017 0.000 2.333 219 Q HA 0.564 4.904 4.340 -0.000 0.000 0.268 219 Q C -3.053 172.907 176.000 -0.067 0.000 1.007 219 Q CA -2.833 52.945 55.803 -0.042 0.000 0.810 219 Q CB 1.579 30.292 28.738 -0.042 0.000 1.264 219 Q HN 0.106 nan 8.270 nan 0.000 0.452 220 P HA -0.005 nan 4.420 nan 0.000 0.268 220 P C -0.722 176.521 177.300 -0.095 0.000 1.205 220 P CA 0.010 62.998 63.100 -0.186 0.000 0.771 220 P CB 0.965 32.462 31.700 -0.338 0.000 0.858 221 T N 4.570 119.114 114.554 -0.016 0.000 2.815 221 T HA 0.461 4.810 4.350 -0.000 0.000 0.289 221 T C 0.051 174.754 174.700 0.005 0.000 1.000 221 T CA -0.527 61.605 62.100 0.052 0.000 0.958 221 T CB 0.779 69.724 68.868 0.128 0.000 0.944 221 T HN 0.360 nan 8.240 nan 0.000 0.442 222 R N 1.139 121.647 120.500 0.013 0.000 2.740 222 R HA 0.777 5.117 4.340 -0.000 0.000 0.273 222 R C -0.696 175.624 176.300 0.033 0.000 0.998 222 R CA -1.025 55.077 56.100 0.004 0.000 0.900 222 R CB 1.818 32.119 30.300 0.002 0.000 1.223 222 R HN 0.661 nan 8.270 nan 0.000 0.466 223 A N 1.332 124.146 122.820 -0.009 0.000 2.351 223 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 223 A C -0.351 177.227 177.584 -0.009 0.000 1.087 223 A CA -0.307 51.709 52.037 -0.034 0.000 0.798 223 A CB 0.679 19.627 19.000 -0.086 0.000 1.033 223 A HN 0.336 nan 8.150 nan 0.000 0.488 224 V N 3.250 123.110 119.914 -0.091 0.000 2.409 224 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 224 V C -0.336 175.431 176.094 -0.546 0.000 1.020 224 V CA -0.055 62.053 62.300 -0.320 0.000 0.848 224 V CB 1.006 32.673 31.823 -0.260 0.000 0.990 224 V HN 0.690 nan 8.190 nan 0.000 0.430 225 I N 4.965 125.110 120.570 -0.707 0.000 2.441 225 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 225 I C -1.033 174.623 176.117 -0.768 0.000 0.994 225 I CA -0.359 60.599 61.300 -0.569 0.000 1.144 225 I CB 1.765 39.570 38.000 -0.325 0.000 1.314 225 I HN 0.406 nan 8.210 nan 0.000 0.445 226 F N 3.575 123.433 119.950 -0.153 0.000 2.449 226 F HA 0.451 4.977 4.527 -0.000 0.000 0.342 226 F C 0.029 175.774 175.800 -0.093 0.000 1.127 226 F CA -0.570 57.352 58.000 -0.131 0.000 0.975 226 F CB 1.422 40.362 39.000 -0.101 0.000 1.146 226 F HN 0.361 nan 8.300 nan 0.000 0.444 227 E N 3.136 123.372 120.200 0.060 0.000 2.235 227 E HA 0.162 4.512 4.350 -0.000 0.000 0.252 227 E C -1.176 175.443 176.600 0.031 0.000 0.886 227 E CA -0.660 55.755 56.400 0.025 0.000 0.767 227 E CB 1.121 30.807 29.700 -0.022 0.000 1.205 227 E HN 0.535 nan 8.360 nan 0.000 0.421 228 D N 1.281 121.704 120.400 0.039 0.000 2.692 228 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 228 D C -0.601 175.721 176.300 0.037 0.000 1.172 228 D CA 0.687 54.704 54.000 0.029 0.000 0.636 228 D CB -1.115 39.691 40.800 0.010 0.000 1.028 228 D HN 0.349 nan 8.370 nan 0.000 0.419 229 C N 1.224 120.567 119.300 0.071 0.000 2.322 229 C HA 0.588 5.048 4.460 -0.000 0.000 0.343 229 C C 0.963 176.002 174.990 0.082 0.000 1.190 229 C CA -0.279 58.794 59.018 0.092 0.000 1.704 229 C CB -0.982 26.879 27.740 0.201 0.000 2.293 229 C HN 0.454 nan 8.230 nan 0.000 0.523 230 A N 6.211 129.071 122.820 0.068 0.000 2.354 230 A HA 0.593 4.913 4.320 -0.000 0.000 0.281 230 A C -0.285 177.412 177.584 0.189 0.000 1.174 230 A CA -0.114 51.978 52.037 0.092 0.000 0.828 230 A CB 0.275 19.256 19.000 -0.031 0.000 1.099 230 A HN 0.882 nan 8.150 nan 0.000 0.516 231 V N 5.086 125.147 119.914 0.246 0.000 2.604 231 V HA 0.353 4.472 4.120 -0.000 0.000 0.305 231 V C -2.471 173.762 176.094 0.231 0.000 1.043 231 V CA -1.954 60.491 62.300 0.242 0.000 0.888 231 V CB 1.942 33.860 31.823 0.158 0.000 0.995 231 V HN 0.736 nan 8.190 nan 0.000 0.429 232 P HA 0.054 nan 4.420 nan 0.000 0.265 232 P C 0.954 178.245 177.300 -0.015 0.000 1.193 232 P CA 0.230 63.228 63.100 -0.171 0.000 0.765 232 P CB 0.710 32.359 31.700 -0.084 0.000 0.823 233 V N 3.398 123.234 119.914 -0.130 0.000 2.720 233 V HA -0.248 3.871 4.120 -0.000 0.000 0.256 233 V C 2.160 178.304 176.094 0.083 0.000 1.082 233 V CA 2.442 64.736 62.300 -0.010 0.000 1.101 233 V CB -1.372 30.309 31.823 -0.236 0.000 0.693 233 V HN 0.669 nan 8.190 nan 0.000 0.479 234 A N 0.076 122.905 122.820 0.016 0.000 2.216 234 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 234 A C 1.778 179.437 177.584 0.125 0.000 1.160 234 A CA 1.431 53.499 52.037 0.053 0.000 0.725 234 A CB -0.523 18.487 19.000 0.017 0.000 0.784 234 A HN 0.592 nan 8.150 nan 0.000 0.472 235 N N -0.618 118.173 118.700 0.151 0.000 2.336 235 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 235 N C 0.624 176.209 175.510 0.125 0.000 1.113 235 N CA 0.083 53.245 53.050 0.187 0.000 0.858 235 N CB -0.081 38.510 38.487 0.173 0.000 0.970 235 N HN 0.468 nan 8.380 nan 0.000 0.471 236 R N 1.460 122.040 120.500 0.132 0.000 2.401 236 R HA 0.101 4.441 4.340 -0.000 0.000 0.299 236 R C -0.534 175.807 176.300 0.069 0.000 1.064 236 R CA -0.145 56.000 56.100 0.076 0.000 1.000 236 R CB 0.264 30.642 30.300 0.131 0.000 0.973 236 R HN -0.063 nan 8.270 nan 0.000 0.438 237 I N 5.140 125.730 120.570 0.032 0.000 2.301 237 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 237 I C 1.162 177.300 176.117 0.035 0.000 1.046 237 I CA 0.746 62.077 61.300 0.051 0.000 1.282 237 I CB -0.002 38.023 38.000 0.042 0.000 1.409 237 I HN 0.991 nan 8.210 nan 0.000 0.484 238 G N 5.777 114.616 108.800 0.066 0.000 2.681 238 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.220 238 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.220 238 G C -0.150 174.773 174.900 0.039 0.000 1.353 238 G CA -0.180 44.953 45.100 0.055 0.000 0.872 238 G HN 0.856 nan 8.290 nan 0.000 0.557 239 S N -0.588 115.129 115.700 0.029 0.000 2.693 239 S HA 0.642 5.111 4.470 -0.000 0.000 0.276 239 S C 0.142 174.754 174.600 0.019 0.000 1.192 239 S CA -0.037 58.183 58.200 0.033 0.000 0.994 239 S CB 1.605 64.825 63.200 0.033 0.000 1.012 239 S HN 0.807 nan 8.310 nan 0.000 0.550 240 E N 0.163 120.385 120.200 0.036 0.000 2.415 240 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 240 E C 1.041 177.644 176.600 0.005 0.000 0.995 240 E CA 0.684 57.098 56.400 0.023 0.000 0.915 240 E CB 0.203 29.939 29.700 0.061 0.000 0.951 240 E HN 1.075 nan 8.360 nan 0.000 0.449 241 G N 3.100 111.892 108.800 -0.013 0.000 2.175 241 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.244 241 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.244 241 G C 0.739 175.640 174.900 0.002 0.000 0.982 241 G CA 0.422 45.518 45.100 -0.006 0.000 0.641 241 G HN 0.591 nan 8.290 nan 0.000 0.527 242 Q N 0.257 120.047 119.800 -0.016 0.000 2.360 242 Q HA 0.285 4.625 4.340 -0.000 0.000 0.202 242 Q C 2.475 178.436 176.000 -0.065 0.000 0.915 242 Q CA 1.085 56.865 55.803 -0.038 0.000 0.943 242 Q CB -0.390 28.307 28.738 -0.069 0.000 1.064 242 Q HN 0.563 nan 8.270 nan 0.000 0.511 243 G N 0.768 109.550 108.800 -0.030 0.000 2.446 243 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.217 243 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.217 243 G C 1.050 175.965 174.900 0.026 0.000 1.168 243 G CA 0.680 45.765 45.100 -0.025 0.000 0.771 243 G HN 0.506 nan 8.290 nan 0.000 0.551 244 F N 0.986 120.904 119.950 -0.054 0.000 2.095 244 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 244 F C 2.269 178.049 175.800 -0.032 0.000 1.104 244 F CA 1.378 59.363 58.000 -0.025 0.000 1.232 244 F CB -0.141 38.848 39.000 -0.018 0.000 0.987 244 F HN 0.100 nan 8.300 nan 0.000 0.475 245 L N 0.780 122.100 121.223 0.162 0.000 2.012 245 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 245 L C 2.259 179.035 176.870 -0.156 0.000 1.073 245 L CA 2.106 56.965 54.840 0.032 0.000 0.748 245 L CB -1.062 41.018 42.059 0.035 0.000 0.891 245 L HN 0.312 nan 8.230 nan 0.000 0.431 246 I N 0.412 120.796 120.570 -0.310 0.000 2.226 246 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 246 I C 2.833 178.893 176.117 -0.096 0.000 1.100 246 I CA 1.224 62.255 61.300 -0.449 0.000 1.374 246 I CB -0.545 37.127 38.000 -0.547 0.000 1.057 246 I HN 0.310 nan 8.210 nan 0.000 0.413 247 A N 0.368 123.144 122.820 -0.074 0.000 1.902 247 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 247 A C 2.422 179.954 177.584 -0.087 0.000 1.181 247 A CA 1.661 53.697 52.037 -0.000 0.000 0.623 247 A CB -0.905 18.100 19.000 0.009 0.000 0.818 247 A HN 0.248 nan 8.150 nan 0.000 0.443 248 V N 0.135 119.914 119.914 -0.226 0.000 2.427 248 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 248 V C 2.652 178.720 176.094 -0.043 0.000 1.051 248 V CA 1.844 64.017 62.300 -0.213 0.000 1.048 248 V CB -0.755 30.858 31.823 -0.349 0.000 0.666 248 V HN 0.442 nan 8.190 nan 0.000 0.456 249 R N 0.482 121.021 120.500 0.065 0.000 2.148 249 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 249 R C 2.367 178.770 176.300 0.171 0.000 1.088 249 R CA 1.233 57.462 56.100 0.215 0.000 0.985 249 R CB -1.121 29.477 30.300 0.497 0.000 0.880 249 R HN 0.562 nan 8.270 nan 0.000 0.451 250 G N 0.817 109.725 108.800 0.181 0.000 2.403 250 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 250 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 250 G C 1.576 176.410 174.900 -0.109 0.000 1.154 250 G CA 0.039 45.165 45.100 0.044 0.000 0.784 250 G HN 0.174 nan 8.290 nan 0.000 0.538 251 L N 0.661 121.840 121.223 -0.074 0.000 2.131 251 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 251 L C 2.676 179.492 176.870 -0.090 0.000 1.092 251 L CA 0.634 55.427 54.840 -0.077 0.000 0.759 251 L CB -0.343 41.681 42.059 -0.059 0.000 0.903 251 L HN 0.156 nan 8.230 nan 0.000 0.435 252 N N 0.352 118.993 118.700 -0.097 0.000 2.084 252 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 252 N C 1.842 177.253 175.510 -0.164 0.000 1.030 252 N CA 1.719 54.706 53.050 -0.106 0.000 0.849 252 N CB -0.615 37.818 38.487 -0.091 0.000 1.012 252 N HN 0.359 nan 8.380 nan 0.000 0.423 253 G N 0.124 108.765 108.800 -0.266 0.000 2.403 253 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 253 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 253 G C 1.607 176.378 174.900 -0.215 0.000 1.154 253 G CA 0.960 45.853 45.100 -0.345 0.000 0.784 253 G HN 0.427 nan 8.290 nan 0.000 0.538 254 G N 0.607 109.310 108.800 -0.162 0.000 2.422 254 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 254 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 254 G C 1.943 176.805 174.900 -0.063 0.000 1.146 254 G CA 0.760 45.805 45.100 -0.092 0.000 0.769 254 G HN 0.435 nan 8.290 nan 0.000 0.547 255 R N -0.228 120.233 120.500 -0.064 0.000 2.075 255 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 255 R C 2.574 178.856 176.300 -0.030 0.000 1.126 255 R CA 1.001 57.079 56.100 -0.036 0.000 0.963 255 R CB -0.338 29.943 30.300 -0.031 0.000 0.858 255 R HN 0.367 nan 8.270 nan 0.000 0.435 256 I N 1.197 121.734 120.570 -0.056 0.000 2.179 256 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 256 I C 1.584 177.695 176.117 -0.010 0.000 1.088 256 I CA 1.141 62.413 61.300 -0.046 0.000 1.357 256 I CB -0.319 37.620 38.000 -0.102 0.000 1.051 256 I HN 0.194 nan 8.210 nan 0.000 0.409 257 N N 0.852 119.550 118.700 -0.002 0.000 2.188 257 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 257 N C 1.894 177.424 175.510 0.035 0.000 1.018 257 N CA 1.167 54.282 53.050 0.108 0.000 0.858 257 N CB -0.240 38.372 38.487 0.208 0.000 0.989 257 N HN 0.387 nan 8.380 nan 0.000 0.426 258 I N 0.724 121.272 120.570 -0.037 0.000 2.439 258 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 258 I C 1.915 177.996 176.117 -0.061 0.000 1.139 258 I CA 0.591 61.812 61.300 -0.132 0.000 1.438 258 I CB 0.010 37.925 38.000 -0.142 0.000 1.085 258 I HN 0.026 nan 8.210 nan 0.000 0.427 259 A N -0.331 122.501 122.820 0.020 0.000 1.969 259 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 259 A C 2.366 180.010 177.584 0.101 0.000 1.169 259 A CA 1.923 54.008 52.037 0.080 0.000 0.635 259 A CB -0.688 18.355 19.000 0.072 0.000 0.810 259 A HN 0.471 nan 8.150 nan 0.000 0.445 260 S N -0.887 114.864 115.700 0.086 0.000 2.383 260 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 260 S C 1.886 176.564 174.600 0.131 0.000 1.026 260 S CA 1.351 59.614 58.200 0.106 0.000 0.981 260 S CB -0.623 62.654 63.200 0.128 0.000 0.818 260 S HN 0.728 nan 8.310 nan 0.000 0.472 261 C N 1.228 120.602 119.300 0.123 0.000 2.440 261 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 261 C C 3.031 178.184 174.990 0.272 0.000 1.295 261 C CA 0.569 59.688 59.018 0.168 0.000 1.738 261 C CB -1.364 26.444 27.740 0.113 0.000 1.987 261 C HN 0.524 nan 8.230 nan 0.000 0.492 262 S N 1.002 116.891 115.700 0.316 0.000 2.382 262 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 262 S C 1.734 176.432 174.600 0.163 0.000 1.027 262 S CA 1.142 59.525 58.200 0.305 0.000 0.991 262 S CB -0.327 63.059 63.200 0.311 0.000 0.823 262 S HN 0.566 nan 8.310 nan 0.000 0.469 263 L N 0.857 122.162 121.223 0.137 0.000 2.042 263 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 263 L C 2.752 179.676 176.870 0.090 0.000 1.076 263 L CA 1.327 56.229 54.840 0.103 0.000 0.749 263 L CB -1.143 40.971 42.059 0.092 0.000 0.893 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 G N -0.547 108.305 108.800 0.087 0.000 2.421 264 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 264 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 264 G C 1.777 176.652 174.900 -0.041 0.000 1.171 264 G CA 0.794 45.930 45.100 0.059 0.000 0.775 264 G HN 0.468 nan 8.290 nan 0.000 0.543 265 A N 1.183 123.969 122.820 -0.057 0.000 1.902 265 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 265 A C 2.813 180.202 177.584 -0.325 0.000 1.181 265 A CA 2.382 54.240 52.037 -0.297 0.000 0.623 265 A CB -0.802 18.213 19.000 0.025 0.000 0.818 265 A HN 0.792 nan 8.150 nan 0.000 0.443 266 A N -1.582 121.183 122.820 -0.092 0.000 1.898 266 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 266 A C 2.156 179.703 177.584 -0.061 0.000 1.181 266 A CA 1.664 53.664 52.037 -0.062 0.000 0.620 266 A CB -0.905 18.094 19.000 -0.002 0.000 0.819 266 A HN 0.724 nan 8.150 nan 0.000 0.442 267 H N 0.168 119.181 119.070 -0.095 0.000 2.321 267 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 267 H C 2.328 177.605 175.328 -0.085 0.000 1.087 267 H CA 1.763 57.771 56.048 -0.067 0.000 1.319 267 H CB -0.231 29.505 29.762 -0.044 0.000 1.379 267 H HN 0.402 nan 8.280 nan 0.000 0.501 268 A N 0.177 122.978 122.820 -0.031 0.000 1.908 268 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 268 A C 2.792 180.326 177.584 -0.083 0.000 1.181 268 A CA 1.846 53.832 52.037 -0.086 0.000 0.627 268 A CB -0.717 18.050 19.000 -0.388 0.000 0.818 268 A HN 0.476 nan 8.150 nan 0.000 0.445 269 S N -0.587 115.013 115.700 -0.167 0.000 2.383 269 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 269 S C 1.876 176.488 174.600 0.020 0.000 1.026 269 S CA 1.334 59.535 58.200 0.001 0.000 0.981 269 S CB -0.390 62.805 63.200 -0.008 0.000 0.818 269 S HN 0.347 nan 8.310 nan 0.000 0.472 270 V N 2.348 122.222 119.914 -0.066 0.000 2.358 270 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 270 V C 2.189 178.246 176.094 -0.061 0.000 1.047 270 V CA 1.210 63.462 62.300 -0.079 0.000 1.035 270 V CB -0.572 31.151 31.823 -0.166 0.000 0.658 270 V HN 0.414 nan 8.190 nan 0.000 0.452 271 I N -0.305 120.208 120.570 -0.095 0.000 2.179 271 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 271 I C 2.387 178.544 176.117 0.068 0.000 1.088 271 I CA 1.772 63.056 61.300 -0.028 0.000 1.357 271 I CB -1.081 36.921 38.000 0.003 0.000 1.051 271 I HN 0.277 nan 8.210 nan 0.000 0.409 272 L N 0.061 121.362 121.223 0.129 0.000 2.042 272 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 272 L C 2.564 179.576 176.870 0.236 0.000 1.076 272 L CA 1.574 56.549 54.840 0.224 0.000 0.749 272 L CB -0.936 41.307 42.059 0.307 0.000 0.893 272 L HN 0.241 nan 8.230 nan 0.000 0.432 273 T N -1.064 113.615 114.554 0.208 0.000 2.708 273 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 273 T C 2.094 176.835 174.700 0.069 0.000 1.037 273 T CA 0.958 63.136 62.100 0.130 0.000 1.146 273 T CB -0.208 68.726 68.868 0.110 0.000 0.865 273 T HN 0.185 nan 8.240 nan 0.000 0.435 274 R N 1.391 121.919 120.500 0.047 0.000 2.083 274 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 274 R C 1.728 178.045 176.300 0.027 0.000 1.137 274 R CA 1.863 57.976 56.100 0.022 0.000 0.951 274 R CB -0.794 29.508 30.300 0.003 0.000 0.851 274 R HN 0.354 nan 8.270 nan 0.000 0.434 275 D N -0.894 119.536 120.400 0.051 0.000 2.117 275 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 275 D C 1.883 178.208 176.300 0.042 0.000 0.987 275 D CA 1.330 55.360 54.000 0.050 0.000 0.829 275 D CB -0.539 40.307 40.800 0.077 0.000 0.961 275 D HN 0.442 nan 8.370 nan 0.000 0.460 276 H N 0.614 119.652 119.070 -0.054 0.000 2.353 276 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 276 H C 2.131 177.390 175.328 -0.114 0.000 1.090 276 H CA 1.172 57.142 56.048 -0.130 0.000 1.327 276 H CB -0.351 29.193 29.762 -0.364 0.000 1.383 276 H HN 0.042 nan 8.280 nan 0.000 0.508 277 L N -0.270 120.885 121.223 -0.114 0.000 2.131 277 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 277 L C 2.007 178.805 176.870 -0.119 0.000 1.092 277 L CA 1.593 56.356 54.840 -0.128 0.000 0.759 277 L CB -0.399 41.640 42.059 -0.033 0.000 0.903 277 L HN 0.430 nan 8.230 nan 0.000 0.435 278 N N -1.100 117.551 118.700 -0.081 0.000 2.354 278 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 278 N C 1.691 177.154 175.510 -0.078 0.000 1.021 278 N CA 0.494 53.508 53.050 -0.059 0.000 0.887 278 N CB 0.363 38.833 38.487 -0.028 0.000 0.974 278 N HN 0.064 nan 8.380 nan 0.000 0.437 279 V N 0.358 120.202 119.914 -0.116 0.000 2.492 279 V HA 0.056 4.176 4.120 -0.000 0.000 0.241 279 V C 1.100 177.095 176.094 -0.165 0.000 1.041 279 V CA 0.438 62.671 62.300 -0.112 0.000 1.057 279 V CB -0.105 31.672 31.823 -0.077 0.000 0.711 279 V HN 0.204 nan 8.190 nan 0.000 0.468 280 R N 2.474 122.787 120.500 -0.312 0.000 2.489 280 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 280 R C -0.459 175.725 176.300 -0.193 0.000 1.053 280 R CA 0.473 56.377 56.100 -0.326 0.000 1.036 280 R CB 0.166 30.074 30.300 -0.654 0.000 0.966 280 R HN 0.421 nan 8.270 nan 0.000 0.432 281 K N 3.454 123.782 120.400 -0.121 0.000 2.270 281 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 281 K C -0.484 176.082 176.600 -0.058 0.000 0.936 281 K CA -0.868 55.380 56.287 -0.066 0.000 0.809 281 K CB 1.932 34.403 32.500 -0.048 0.000 1.131 281 K HN 0.394 nan 8.250 nan 0.000 0.427 282 Q N 1.538 121.329 119.800 -0.014 0.000 2.340 282 Q HA 0.302 4.642 4.340 -0.000 0.000 0.276 282 Q C -0.657 175.379 176.000 0.060 0.000 1.048 282 Q CA -0.655 55.096 55.803 -0.086 0.000 0.832 282 Q CB 1.658 30.371 28.738 -0.042 0.000 1.373 282 Q HN 0.666 nan 8.270 nan 0.000 0.409 283 F N 0.619 120.562 119.950 -0.012 0.000 3.057 283 F HA -0.273 4.254 4.527 -0.000 0.000 0.287 283 F C 1.153 176.945 175.800 -0.014 0.000 0.834 283 F CA 1.119 59.112 58.000 -0.012 0.000 1.147 283 F CB -1.830 37.163 39.000 -0.013 0.000 1.245 283 F HN 0.920 nan 8.300 nan 0.000 0.509 284 G N -1.281 107.560 108.800 0.068 0.000 2.184 284 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 284 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 284 G C -0.020 174.905 174.900 0.042 0.000 0.975 284 G CA 0.542 45.668 45.100 0.044 0.000 0.642 284 G HN 0.463 nan 8.290 nan 0.000 0.536 285 E N -0.381 119.855 120.200 0.060 0.000 2.416 285 E HA 0.471 4.821 4.350 -0.000 0.000 0.273 285 E C -2.882 173.732 176.600 0.023 0.000 0.935 285 E CA -1.990 54.433 56.400 0.038 0.000 0.784 285 E CB 1.711 31.438 29.700 0.045 0.000 1.301 285 E HN 0.023 nan 8.360 nan 0.000 0.454 286 P HA 0.133 nan 4.420 nan 0.000 0.269 286 P C 0.990 178.282 177.300 -0.014 0.000 1.215 286 P CA 0.004 63.087 63.100 -0.028 0.000 0.780 286 P CB 0.602 32.283 31.700 -0.032 0.000 0.898 287 L N 1.715 122.912 121.223 -0.043 0.000 2.187 287 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 287 L C 2.206 179.075 176.870 -0.001 0.000 1.100 287 L CA 1.653 56.487 54.840 -0.011 0.000 0.765 287 L CB -0.842 41.187 42.059 -0.050 0.000 0.904 287 L HN 0.448 nan 8.230 nan 0.000 0.437 288 A N -0.920 121.888 122.820 -0.019 0.000 2.125 288 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 288 A C 2.373 179.962 177.584 0.008 0.000 1.156 288 A CA 1.671 53.706 52.037 -0.003 0.000 0.671 288 A CB -0.382 18.612 19.000 -0.011 0.000 0.794 288 A HN 0.382 nan 8.150 nan 0.000 0.459 289 S N 0.602 116.306 115.700 0.007 0.000 2.522 289 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 289 S C 0.463 175.061 174.600 -0.003 0.000 0.986 289 S CA -0.122 58.081 58.200 0.005 0.000 0.929 289 S CB -0.203 63.001 63.200 0.007 0.000 0.769 289 S HN 0.605 nan 8.310 nan 0.000 0.529 290 N N 2.271 120.972 118.700 0.002 0.000 2.408 290 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 290 N C 0.828 176.331 175.510 -0.013 0.000 1.064 290 N CA -0.038 53.006 53.050 -0.011 0.000 0.952 290 N CB 1.101 39.595 38.487 0.011 0.000 1.093 290 N HN 0.362 nan 8.380 nan 0.000 0.490 291 Q N 2.368 122.128 119.800 -0.067 0.000 2.152 291 Q HA -0.244 4.095 4.340 -0.000 0.000 0.206 291 Q C 1.138 177.004 176.000 -0.224 0.000 0.985 291 Q CA 1.613 57.316 55.803 -0.167 0.000 0.863 291 Q CB -0.041 28.512 28.738 -0.308 0.000 0.904 291 Q HN 0.686 nan 8.270 nan 0.000 0.422 292 Y N 0.622 120.775 120.300 -0.244 0.000 2.224 292 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 292 Y C 1.701 177.587 175.900 -0.023 0.000 1.146 292 Y CA 1.535 59.535 58.100 -0.168 0.000 1.182 292 Y CB -0.104 38.288 38.460 -0.114 0.000 0.983 292 Y HN 0.105 nan 8.280 nan 0.000 0.524 293 L N -0.498 120.742 121.223 0.028 0.000 2.109 293 L HA -0.218 4.121 4.340 -0.000 0.000 0.207 293 L C 2.374 179.245 176.870 0.002 0.000 1.086 293 L CA 1.326 56.162 54.840 -0.006 0.000 0.760 293 L CB -0.669 41.422 42.059 0.053 0.000 0.910 293 L HN 0.261 nan 8.230 nan 0.000 0.437 294 Q N -0.494 119.340 119.800 0.058 0.000 2.050 294 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 294 Q C 2.221 178.349 176.000 0.213 0.000 0.980 294 Q CA 1.514 57.395 55.803 0.131 0.000 0.840 294 Q CB -0.149 28.702 28.738 0.189 0.000 0.898 294 Q HN 0.313 nan 8.270 nan 0.000 0.424 295 F N 0.646 120.530 119.950 -0.109 0.000 2.171 295 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 295 F C 2.478 178.174 175.800 -0.174 0.000 1.090 295 F CA 1.206 59.129 58.000 -0.129 0.000 1.293 295 F CB -0.961 37.960 39.000 -0.131 0.000 1.013 295 F HN 0.025 nan 8.300 nan 0.000 0.486 296 T N 0.500 115.011 114.554 -0.071 0.000 2.746 296 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 296 T C 2.079 176.739 174.700 -0.067 0.000 1.039 296 T CA 1.159 63.174 62.100 -0.142 0.000 1.142 296 T CB -0.586 68.141 68.868 -0.236 0.000 0.866 296 T HN 0.119 nan 8.240 nan 0.000 0.444 297 L N 1.403 122.605 121.223 -0.036 0.000 2.083 297 L HA 0.105 4.444 4.340 -0.000 0.000 0.209 297 L C 2.567 179.415 176.870 -0.037 0.000 1.083 297 L CA 1.720 56.545 54.840 -0.026 0.000 0.752 297 L CB -0.937 41.118 42.059 -0.008 0.000 0.899 297 L HN 0.211 nan 8.230 nan 0.000 0.433 298 A N -0.840 121.954 122.820 -0.043 0.000 1.902 298 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 298 A C 2.003 179.544 177.584 -0.073 0.000 1.181 298 A CA 1.889 53.881 52.037 -0.075 0.000 0.623 298 A CB -0.778 18.136 19.000 -0.143 0.000 0.818 298 A HN 0.516 nan 8.150 nan 0.000 0.443 299 D N -0.391 119.968 120.400 -0.069 0.000 2.097 299 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 299 D C 2.060 178.337 176.300 -0.039 0.000 0.984 299 D CA 1.460 55.429 54.000 -0.053 0.000 0.826 299 D CB -0.380 40.390 40.800 -0.049 0.000 0.973 299 D HN 0.490 nan 8.370 nan 0.000 0.460 300 M N 0.608 120.182 119.600 -0.043 0.000 2.080 300 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 300 M C 2.321 178.601 176.300 -0.034 0.000 1.068 300 M CA 1.772 57.047 55.300 -0.041 0.000 1.109 300 M CB -0.230 32.344 32.600 -0.043 0.000 1.342 300 M HN -0.019 nan 8.290 nan 0.000 0.405 301 A N -0.389 122.408 122.820 -0.038 0.000 1.902 301 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 301 A C 2.201 179.777 177.584 -0.012 0.000 1.181 301 A CA 2.168 54.184 52.037 -0.035 0.000 0.623 301 A CB -1.151 17.824 19.000 -0.043 0.000 0.818 301 A HN 0.475 nan 8.150 nan 0.000 0.443 302 T N -0.274 114.272 114.554 -0.014 0.000 2.746 302 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 302 T C 2.036 176.761 174.700 0.042 0.000 1.039 302 T CA 1.687 63.789 62.100 0.004 0.000 1.142 302 T CB -0.218 68.643 68.868 -0.011 0.000 0.866 302 T HN 0.522 nan 8.240 nan 0.000 0.444 303 R N 0.191 120.716 120.500 0.041 0.000 2.148 303 R HA 0.114 4.454 4.340 -0.000 0.000 0.223 303 R C 2.300 178.654 176.300 0.091 0.000 1.088 303 R CA 0.474 56.622 56.100 0.080 0.000 0.985 303 R CB -0.360 29.950 30.300 0.018 0.000 0.880 303 R HN 0.232 nan 8.270 nan 0.000 0.451 304 L N 0.487 121.740 121.223 0.050 0.000 2.027 304 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 304 L C 1.924 178.849 176.870 0.092 0.000 1.074 304 L CA 1.607 56.483 54.840 0.060 0.000 0.745 304 L CB -0.334 41.742 42.059 0.028 0.000 0.898 304 L HN -0.124 nan 8.230 nan 0.000 0.433 305 V N 0.331 120.289 119.914 0.073 0.000 2.343 305 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 305 V C 2.840 178.985 176.094 0.084 0.000 1.051 305 V CA 1.634 63.974 62.300 0.067 0.000 1.036 305 V CB -1.372 30.474 31.823 0.039 0.000 0.654 305 V HN 0.625 nan 8.190 nan 0.000 0.451 306 A N -0.045 122.849 122.820 0.122 0.000 1.902 306 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 306 A C 2.425 180.149 177.584 0.233 0.000 1.181 306 A CA 2.103 54.227 52.037 0.144 0.000 0.623 306 A CB -0.779 18.360 19.000 0.231 0.000 0.818 306 A HN 0.569 nan 8.150 nan 0.000 0.443 307 A N -0.329 122.720 122.820 0.383 0.000 1.902 307 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 307 A C 2.247 179.949 177.584 0.196 0.000 1.181 307 A CA 1.764 54.037 52.037 0.394 0.000 0.623 307 A CB -0.490 18.652 19.000 0.236 0.000 0.818 307 A HN 0.570 nan 8.150 nan 0.000 0.443 308 R N -0.276 120.303 120.500 0.131 0.000 2.081 308 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 308 R C 1.942 178.271 176.300 0.048 0.000 1.131 308 R CA 1.509 57.656 56.100 0.079 0.000 0.960 308 R CB -0.411 29.928 30.300 0.065 0.000 0.856 308 R HN 0.517 nan 8.270 nan 0.000 0.436 309 L N 0.074 121.318 121.223 0.036 0.000 2.046 309 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 309 L C 2.673 179.534 176.870 -0.015 0.000 1.077 309 L CA 1.053 55.893 54.840 -0.000 0.000 0.747 309 L CB -0.381 41.667 42.059 -0.019 0.000 0.896 309 L HN 0.300 nan 8.230 nan 0.000 0.432 310 M N -0.700 118.891 119.600 -0.014 0.000 2.086 310 M HA -0.164 4.315 4.480 -0.000 0.000 0.261 310 M C 2.396 178.700 176.300 0.007 0.000 1.067 310 M CA 1.547 56.827 55.300 -0.033 0.000 1.116 310 M CB -0.833 31.741 32.600 -0.044 0.000 1.348 310 M HN 0.110 nan 8.290 nan 0.000 0.407 311 V N 0.097 120.036 119.914 0.043 0.000 2.307 311 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 311 V C 2.433 178.526 176.094 -0.002 0.000 1.045 311 V CA 1.665 63.984 62.300 0.031 0.000 1.024 311 V CB -0.683 31.170 31.823 0.050 0.000 0.651 311 V HN 0.448 nan 8.190 nan 0.000 0.449 312 R N 0.174 120.672 120.500 -0.004 0.000 2.115 312 R HA -0.126 4.213 4.340 -0.000 0.000 0.230 312 R C 2.298 178.581 176.300 -0.027 0.000 1.111 312 R CA 1.371 57.459 56.100 -0.019 0.000 0.976 312 R CB -0.549 29.742 30.300 -0.015 0.000 0.870 312 R HN 0.630 nan 8.270 nan 0.000 0.445 313 N N 0.941 119.626 118.700 -0.026 0.000 2.142 313 N HA -0.148 4.591 4.740 -0.000 0.000 0.186 313 N C 1.691 177.181 175.510 -0.034 0.000 1.023 313 N CA 1.300 54.330 53.050 -0.032 0.000 0.852 313 N CB 0.070 38.534 38.487 -0.039 0.000 0.998 313 N HN 0.182 nan 8.380 nan 0.000 0.424 314 A N 0.944 123.744 122.820 -0.033 0.000 1.930 314 A HA 0.076 4.395 4.320 -0.000 0.000 0.217 314 A C 2.397 179.950 177.584 -0.051 0.000 1.175 314 A CA 1.586 53.602 52.037 -0.036 0.000 0.627 314 A CB -0.825 18.158 19.000 -0.028 0.000 0.815 314 A HN 0.479 nan 8.150 nan 0.000 0.443 315 A N -0.529 122.257 122.820 -0.058 0.000 1.902 315 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 315 A C 2.225 179.766 177.584 -0.072 0.000 1.181 315 A CA 1.799 53.786 52.037 -0.083 0.000 0.623 315 A CB -0.908 18.040 19.000 -0.087 0.000 0.818 315 A HN 0.370 nan 8.150 nan 0.000 0.443 316 V N -0.191 119.692 119.914 -0.052 0.000 2.343 316 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 316 V C 3.058 179.130 176.094 -0.037 0.000 1.051 316 V CA 1.895 64.171 62.300 -0.041 0.000 1.036 316 V CB -1.172 30.632 31.823 -0.032 0.000 0.654 316 V HN 0.619 nan 8.190 nan 0.000 0.451 317 A N -0.291 122.508 122.820 -0.036 0.000 1.902 317 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 317 A C 2.157 179.723 177.584 -0.031 0.000 1.181 317 A CA 2.115 54.135 52.037 -0.029 0.000 0.623 317 A CB -0.555 18.429 19.000 -0.027 0.000 0.818 317 A HN 0.447 nan 8.150 nan 0.000 0.443 318 L N 0.561 121.756 121.223 -0.046 0.000 2.027 318 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 318 L C 2.783 179.624 176.870 -0.047 0.000 1.074 318 L CA 2.704 57.511 54.840 -0.054 0.000 0.745 318 L CB -0.797 41.206 42.059 -0.093 0.000 0.898 318 L HN 0.693 nan 8.230 nan 0.000 0.433 319 Q N -1.213 118.552 119.800 -0.057 0.000 2.291 319 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 319 Q C 1.404 177.394 176.000 -0.017 0.000 0.970 319 Q CA 1.668 57.446 55.803 -0.041 0.000 0.876 319 Q CB -0.517 28.191 28.738 -0.050 0.000 0.935 319 Q HN 0.631 nan 8.270 nan 0.000 0.455 320 E N 0.961 121.150 120.200 -0.017 0.000 2.489 320 E HA -0.027 4.322 4.350 -0.000 0.000 0.193 320 E C -0.569 176.031 176.600 0.000 0.000 1.057 320 E CA 0.130 56.526 56.400 -0.007 0.000 0.866 320 E CB 0.206 29.900 29.700 -0.010 0.000 0.916 320 E HN 0.395 nan 8.360 nan 0.000 0.500 321 E N 0.578 120.779 120.200 0.001 0.000 2.513 321 E HA -0.228 4.122 4.350 -0.000 0.000 0.257 321 E C -0.335 176.271 176.600 0.010 0.000 1.098 321 E CA 0.193 56.600 56.400 0.012 0.000 0.752 321 E CB -1.131 28.581 29.700 0.021 0.000 1.324 321 E HN 0.222 nan 8.360 nan 0.000 0.403 322 R N 0.591 121.092 120.500 0.003 0.000 2.641 322 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 322 R C 1.320 177.624 176.300 0.006 0.000 1.074 322 R CA -0.439 55.662 56.100 0.003 0.000 1.133 322 R CB 0.494 30.792 30.300 -0.004 0.000 1.029 322 R HN -0.042 nan 8.270 nan 0.000 0.488 323 K N 1.551 121.956 120.400 0.008 0.000 2.362 323 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 323 K C 0.652 177.257 176.600 0.009 0.000 1.046 323 K CA 1.180 57.474 56.287 0.012 0.000 0.952 323 K CB 0.007 32.514 32.500 0.012 0.000 0.753 323 K HN 0.628 nan 8.250 nan 0.000 0.466 324 D N -0.705 119.696 120.400 0.003 0.000 2.349 324 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 324 D C 1.434 177.731 176.300 -0.004 0.000 1.063 324 D CA 0.271 54.271 54.000 -0.001 0.000 0.847 324 D CB 0.020 40.817 40.800 -0.005 0.000 0.933 324 D HN -0.061 nan 8.370 nan 0.000 0.513 325 A N 0.995 123.812 122.820 -0.005 0.000 1.883 325 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 325 A C 2.335 179.912 177.584 -0.012 0.000 1.186 325 A CA 1.730 53.760 52.037 -0.012 0.000 0.624 325 A CB -0.911 18.081 19.000 -0.014 0.000 0.822 325 A HN 0.164 nan 8.150 nan 0.000 0.444 326 V N -0.181 119.732 119.914 -0.002 0.000 2.287 326 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 326 V C 3.054 179.148 176.094 -0.000 0.000 1.053 326 V CA 2.074 64.374 62.300 -0.000 0.000 1.027 326 V CB -1.310 30.521 31.823 0.014 0.000 0.646 326 V HN 0.639 nan 8.190 nan 0.000 0.447 327 A N -0.327 122.495 122.820 0.003 0.000 1.902 327 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 327 A C 2.214 179.798 177.584 -0.001 0.000 1.181 327 A CA 1.722 53.761 52.037 0.004 0.000 0.623 327 A CB -0.540 18.463 19.000 0.005 0.000 0.818 327 A HN 0.500 nan 8.150 nan 0.000 0.443 328 L N -0.817 120.402 121.223 -0.008 0.000 2.083 328 L HA -0.242 4.097 4.340 -0.000 0.000 0.209 328 L C 2.678 179.542 176.870 -0.010 0.000 1.083 328 L CA 1.137 55.969 54.840 -0.013 0.000 0.752 328 L CB -0.675 41.371 42.059 -0.021 0.000 0.899 328 L HN 0.491 nan 8.230 nan 0.000 0.433 329 C N -1.053 118.238 119.300 -0.014 0.000 2.425 329 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 329 C C 3.113 178.102 174.990 -0.000 0.000 1.280 329 C CA 1.044 60.052 59.018 -0.017 0.000 1.744 329 C CB -0.626 27.093 27.740 -0.036 0.000 1.989 329 C HN 0.494 nan 8.230 nan 0.000 0.491 330 S N 0.703 116.405 115.700 0.004 0.000 2.368 330 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 330 S C 1.824 176.444 174.600 0.034 0.000 1.029 330 S CA 1.466 59.675 58.200 0.015 0.000 0.988 330 S CB -0.318 62.890 63.200 0.014 0.000 0.838 330 S HN 0.575 nan 8.310 nan 0.000 0.462 331 M N 1.108 120.727 119.600 0.031 0.000 2.117 331 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 331 M C 2.504 178.857 176.300 0.088 0.000 1.065 331 M CA 1.437 56.767 55.300 0.049 0.000 1.114 331 M CB -0.565 32.043 32.600 0.014 0.000 1.361 331 M HN 0.398 nan 8.290 nan 0.000 0.408 332 A N 0.263 123.120 122.820 0.062 0.000 1.898 332 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 332 A C 2.257 179.917 177.584 0.127 0.000 1.181 332 A CA 1.566 53.660 52.037 0.095 0.000 0.620 332 A CB -0.577 18.451 19.000 0.046 0.000 0.819 332 A HN 0.298 nan 8.150 nan 0.000 0.442 333 K N -0.269 120.179 120.400 0.080 0.000 2.026 333 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 333 K C 1.967 178.620 176.600 0.087 0.000 1.048 333 K CA 1.710 58.040 56.287 0.071 0.000 0.929 333 K CB -0.562 31.960 32.500 0.036 0.000 0.713 333 K HN 0.381 nan 8.250 nan 0.000 0.439 334 L N 0.802 122.081 121.223 0.092 0.000 1.989 334 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 334 L C 2.317 179.259 176.870 0.120 0.000 1.071 334 L CA 1.792 56.686 54.840 0.091 0.000 0.749 334 L CB -0.978 41.136 42.059 0.091 0.000 0.890 334 L HN 0.184 nan 8.230 nan 0.000 0.431 335 F N 0.317 120.284 119.950 0.028 0.000 2.075 335 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 335 F C 2.331 178.160 175.800 0.048 0.000 1.113 335 F CA 1.890 59.910 58.000 0.033 0.000 1.218 335 F CB -0.730 38.285 39.000 0.024 0.000 0.984 335 F HN 0.181 nan 8.300 nan 0.000 0.472 336 A N -0.323 122.596 122.820 0.165 0.000 1.902 336 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 336 A C 2.222 179.826 177.584 0.034 0.000 1.181 336 A CA 2.469 54.556 52.037 0.083 0.000 0.623 336 A CB -1.637 17.457 19.000 0.158 0.000 0.818 336 A HN 0.536 nan 8.150 nan 0.000 0.443 337 T N -2.681 111.914 114.554 0.068 0.000 2.867 337 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 337 T C 1.374 176.112 174.700 0.063 0.000 1.057 337 T CA 1.540 63.699 62.100 0.099 0.000 1.136 337 T CB -0.352 68.585 68.868 0.114 0.000 0.874 337 T HN 0.309 nan 8.240 nan 0.000 0.466 338 D N 1.226 121.621 120.400 -0.009 0.000 2.091 338 D HA -0.027 4.612 4.640 -0.000 0.000 0.199 338 D C 2.478 178.750 176.300 -0.046 0.000 0.980 338 D CA 0.936 54.924 54.000 -0.020 0.000 0.831 338 D CB -0.181 40.577 40.800 -0.070 0.000 0.987 338 D HN 0.374 nan 8.370 nan 0.000 0.460 339 E N 0.100 120.162 120.200 -0.230 0.000 2.110 339 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 339 E C 2.405 178.942 176.600 -0.105 0.000 0.988 339 E CA 0.450 56.694 56.400 -0.259 0.000 0.804 339 E CB -0.482 28.884 29.700 -0.557 0.000 0.745 339 E HN 0.300 nan 8.360 nan 0.000 0.458 340 C N 0.610 119.885 119.300 -0.042 0.000 2.440 340 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 340 C C 2.490 177.500 174.990 0.034 0.000 1.295 340 C CA 0.159 59.185 59.018 0.013 0.000 1.738 340 C CB -1.222 26.557 27.740 0.065 0.000 1.987 340 C HN 0.374 nan 8.230 nan 0.000 0.492 341 F N 2.580 122.511 119.950 -0.032 0.000 2.146 341 F HA -0.022 4.504 4.527 -0.000 0.000 0.298 341 F C 2.308 178.098 175.800 -0.018 0.000 1.096 341 F CA 1.451 59.437 58.000 -0.024 0.000 1.275 341 F CB -0.593 38.386 39.000 -0.035 0.000 1.008 341 F HN 0.136 nan 8.300 nan 0.000 0.480 342 A N 0.853 123.591 122.820 -0.136 0.000 1.940 342 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 342 A C 2.332 179.786 177.584 -0.217 0.000 1.176 342 A CA 2.006 53.922 52.037 -0.201 0.000 0.631 342 A CB -1.256 17.716 19.000 -0.047 0.000 0.814 342 A HN 0.527 nan 8.150 nan 0.000 0.446 343 I N -0.719 119.761 120.570 -0.149 0.000 2.179 343 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 343 I C 2.473 178.516 176.117 -0.125 0.000 1.088 343 I CA 1.208 62.442 61.300 -0.109 0.000 1.357 343 I CB -0.424 37.534 38.000 -0.070 0.000 1.051 343 I HN 0.382 nan 8.210 nan 0.000 0.409 344 C N 0.350 119.552 119.300 -0.163 0.000 2.425 344 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 344 C C 2.634 177.511 174.990 -0.188 0.000 1.280 344 C CA 1.196 60.138 59.018 -0.127 0.000 1.744 344 C CB -1.466 26.225 27.740 -0.081 0.000 1.989 344 C HN 0.563 nan 8.230 nan 0.000 0.491 345 N N 0.500 118.964 118.700 -0.394 0.000 2.244 345 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 345 N C 1.814 177.236 175.510 -0.148 0.000 1.016 345 N CA 1.279 54.122 53.050 -0.344 0.000 0.866 345 N CB -0.227 37.908 38.487 -0.588 0.000 0.980 345 N HN 0.586 nan 8.380 nan 0.000 0.430 346 Q N -0.658 119.068 119.800 -0.123 0.000 2.123 346 Q HA 0.060 4.400 4.340 -0.000 0.000 0.199 346 Q C 2.023 178.029 176.000 0.010 0.000 0.966 346 Q CA 1.266 57.043 55.803 -0.043 0.000 0.845 346 Q CB -0.117 28.593 28.738 -0.048 0.000 0.907 346 Q HN 0.458 nan 8.270 nan 0.000 0.439 347 A N 1.126 123.954 122.820 0.013 0.000 1.933 347 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 347 A C 2.026 179.708 177.584 0.164 0.000 1.175 347 A CA 0.978 53.078 52.037 0.104 0.000 0.628 347 A CB -0.693 18.358 19.000 0.086 0.000 0.814 347 A HN 0.411 nan 8.150 nan 0.000 0.444 348 L N -0.994 120.258 121.223 0.049 0.000 2.017 348 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 348 L C 2.746 179.671 176.870 0.092 0.000 1.073 348 L CA 2.305 57.164 54.840 0.032 0.000 0.745 348 L CB -0.300 41.764 42.059 0.007 0.000 0.894 348 L HN 0.503 nan 8.230 nan 0.000 0.432 349 Q N -0.471 119.373 119.800 0.073 0.000 2.096 349 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 349 Q C 2.058 178.127 176.000 0.114 0.000 0.982 349 Q CA 1.956 57.807 55.803 0.080 0.000 0.850 349 Q CB -0.146 28.631 28.738 0.065 0.000 0.901 349 Q HN 0.411 nan 8.270 nan 0.000 0.422 350 M N -0.580 119.100 119.600 0.134 0.000 2.358 350 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 350 M C 1.296 177.669 176.300 0.121 0.000 1.064 350 M CA 1.459 56.839 55.300 0.133 0.000 1.093 350 M CB -0.770 31.899 32.600 0.116 0.000 1.401 350 M HN 0.366 nan 8.290 nan 0.000 0.440 351 H N -0.379 118.682 119.070 -0.016 0.000 2.548 351 H HA 0.218 4.773 4.556 -0.000 0.000 0.265 351 H C 1.453 176.791 175.328 0.017 0.000 0.969 351 H CA 0.470 56.399 56.048 -0.198 0.000 1.155 351 H CB 0.386 29.960 29.762 -0.314 0.000 1.394 351 H HN 0.473 nan 8.280 nan 0.000 0.570 352 G N 0.465 109.362 108.800 0.161 0.000 2.552 352 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.265 352 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.265 352 G C 1.378 176.305 174.900 0.045 0.000 1.234 352 G CA 0.115 45.289 45.100 0.123 0.000 0.944 352 G HN 0.447 nan 8.290 nan 0.000 0.568 353 G N -1.348 107.422 108.800 -0.050 0.000 2.450 353 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 353 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 353 G C 1.520 176.272 174.900 -0.248 0.000 1.130 353 G CA 1.937 46.924 45.100 -0.188 0.000 0.760 353 G HN 0.701 nan 8.290 nan 0.000 0.557 354 Y N 0.932 121.122 120.300 -0.184 0.000 2.274 354 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 354 Y C 2.935 178.556 175.900 -0.466 0.000 1.145 354 Y CA 0.687 58.494 58.100 -0.489 0.000 1.203 354 Y CB -0.506 37.414 38.460 -0.900 0.000 0.984 354 Y HN 0.208 nan 8.280 nan 0.000 0.533 355 G N -1.853 106.890 108.800 -0.095 0.000 2.509 355 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 355 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 355 G C 1.218 176.145 174.900 0.045 0.000 1.124 355 G CA 0.394 45.454 45.100 -0.067 0.000 0.776 355 G HN 0.462 nan 8.290 nan 0.000 0.547 356 Y N 0.534 120.783 120.300 -0.084 0.000 2.482 356 Y HA 0.422 4.972 4.550 -0.000 0.000 0.270 356 Y C 0.960 176.842 175.900 -0.029 0.000 1.152 356 Y CA -0.681 57.388 58.100 -0.051 0.000 1.292 356 Y CB 0.197 38.621 38.460 -0.059 0.000 1.070 356 Y HN -0.086 nan 8.280 nan 0.000 0.528 357 L N 1.103 122.361 121.223 0.058 0.000 2.312 357 L HA 0.202 4.541 4.340 -0.000 0.000 0.281 357 L C 1.259 178.173 176.870 0.073 0.000 1.070 357 L CA -0.674 54.205 54.840 0.065 0.000 0.805 357 L CB 1.003 43.157 42.059 0.158 0.000 1.174 357 L HN -0.128 nan 8.230 nan 0.000 0.434 358 K N 1.058 121.460 120.400 0.004 0.000 2.442 358 K HA -0.108 4.212 4.320 -0.000 0.000 0.198 358 K C 0.737 177.331 176.600 -0.011 0.000 1.044 358 K CA 0.769 57.042 56.287 -0.025 0.000 0.948 358 K CB -0.032 32.439 32.500 -0.048 0.000 0.762 358 K HN 0.557 nan 8.250 nan 0.000 0.472 359 D N -0.464 119.969 120.400 0.054 0.000 2.347 359 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 359 D C -0.209 175.973 176.300 -0.197 0.000 0.976 359 D CA 0.626 54.599 54.000 -0.044 0.000 0.884 359 D CB 0.054 40.850 40.800 -0.005 0.000 0.915 359 D HN 0.125 nan 8.370 nan 0.000 0.526 360 Y N -0.260 120.006 120.300 -0.057 0.000 2.328 360 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 360 Y C 1.170 176.965 175.900 -0.174 0.000 0.966 360 Y CA -0.965 57.082 58.100 -0.089 0.000 1.136 360 Y CB 1.807 40.223 38.460 -0.073 0.000 1.170 360 Y HN -0.212 nan 8.280 nan 0.000 0.470 361 A N 2.526 125.269 122.820 -0.127 0.000 1.978 361 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 361 A C 2.269 179.610 177.584 -0.404 0.000 1.170 361 A CA 2.016 53.863 52.037 -0.316 0.000 0.636 361 A CB -0.806 18.004 19.000 -0.317 0.000 0.810 361 A HN 0.735 nan 8.150 nan 0.000 0.448 362 V N 0.863 120.679 119.914 -0.163 0.000 2.317 362 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 362 V C 2.710 178.771 176.094 -0.056 0.000 1.065 362 V CA 3.070 65.344 62.300 -0.044 0.000 1.049 362 V CB -0.679 31.002 31.823 -0.237 0.000 0.651 362 V HN 0.899 nan 8.190 nan 0.000 0.450 363 Q N -0.136 119.608 119.800 -0.095 0.000 2.224 363 Q HA -0.246 4.093 4.340 -0.000 0.000 0.203 363 Q C 2.014 177.980 176.000 -0.057 0.000 0.970 363 Q CA 2.243 58.012 55.803 -0.057 0.000 0.865 363 Q CB -0.749 27.949 28.738 -0.067 0.000 0.922 363 Q HN 0.761 nan 8.270 nan 0.000 0.445 364 Q N -1.047 118.667 119.800 -0.143 0.000 2.212 364 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 364 Q C 1.087 177.074 176.000 -0.021 0.000 0.950 364 Q CA 0.703 56.440 55.803 -0.109 0.000 0.863 364 Q CB 0.020 28.650 28.738 -0.180 0.000 0.944 364 Q HN 0.493 nan 8.270 nan 0.000 0.465 365 Y N -0.483 119.840 120.300 0.039 0.000 2.224 365 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 365 Y C 2.235 178.166 175.900 0.052 0.000 1.146 365 Y CA 0.750 58.881 58.100 0.051 0.000 1.182 365 Y CB -0.606 37.873 38.460 0.033 0.000 0.983 365 Y HN -0.027 nan 8.280 nan 0.000 0.524 366 V N 0.057 120.075 119.914 0.175 0.000 2.270 366 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 366 V C 2.360 178.598 176.094 0.239 0.000 1.043 366 V CA 1.926 64.316 62.300 0.150 0.000 1.014 366 V CB -0.492 31.368 31.823 0.062 0.000 0.645 366 V HN 0.301 nan 8.190 nan 0.000 0.447 367 R N -0.142 120.447 120.500 0.149 0.000 2.081 367 R HA -0.152 4.187 4.340 -0.000 0.000 0.235 367 R C 2.056 178.420 176.300 0.107 0.000 1.131 367 R CA 1.732 57.902 56.100 0.117 0.000 0.960 367 R CB -0.404 29.939 30.300 0.072 0.000 0.856 367 R HN 0.529 nan 8.270 nan 0.000 0.436 368 D N -0.038 120.458 120.400 0.159 0.000 2.103 368 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 368 D C 2.024 178.295 176.300 -0.048 0.000 0.978 368 D CA 1.768 55.916 54.000 0.247 0.000 0.829 368 D CB -0.292 40.726 40.800 0.364 0.000 0.981 368 D HN 0.174 nan 8.370 nan 0.000 0.464 369 S N 0.502 116.144 115.700 -0.097 0.000 2.447 369 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 369 S C 1.934 176.404 174.600 -0.218 0.000 1.006 369 S CA 0.773 58.752 58.200 -0.368 0.000 0.957 369 S CB -0.027 63.185 63.200 0.020 0.000 0.773 369 S HN -0.011 nan 8.310 nan 0.000 0.507 370 R N 1.527 121.992 120.500 -0.059 0.000 2.091 370 R HA 0.043 4.383 4.340 -0.000 0.000 0.238 370 R C 2.113 178.216 176.300 -0.330 0.000 1.136 370 R CA 1.793 57.702 56.100 -0.318 0.000 0.959 370 R CB -1.392 28.740 30.300 -0.281 0.000 0.856 370 R HN 0.348 nan 8.270 nan 0.000 0.437 371 V N 0.836 120.560 119.914 -0.316 0.000 2.970 371 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 371 V C 1.377 177.345 176.094 -0.210 0.000 1.100 371 V CA 1.775 63.862 62.300 -0.355 0.000 1.122 371 V CB -0.565 30.892 31.823 -0.610 0.000 0.721 371 V HN 0.540 nan 8.190 nan 0.000 0.483 372 H N -0.734 118.220 119.070 -0.192 0.000 2.489 372 H HA -0.139 4.417 4.556 -0.000 0.000 0.293 372 H C 2.121 177.397 175.328 -0.086 0.000 1.066 372 H CA 1.254 57.257 56.048 -0.075 0.000 1.305 372 H CB 0.197 29.998 29.762 0.066 0.000 1.386 372 H HN 0.529 nan 8.280 nan 0.000 0.551 373 Q N 0.167 119.959 119.800 -0.014 0.000 2.472 373 Q HA 0.005 4.345 4.340 -0.000 0.000 0.208 373 Q C 1.523 177.471 176.000 -0.087 0.000 0.958 373 Q CA 0.591 56.358 55.803 -0.059 0.000 0.932 373 Q CB 0.449 29.108 28.738 -0.132 0.000 1.007 373 Q HN 0.602 nan 8.270 nan 0.000 0.508 374 I N -0.819 119.679 120.570 -0.120 0.000 3.790 374 I HA 0.016 4.186 4.170 -0.000 0.000 0.305 374 I C 0.028 176.064 176.117 -0.136 0.000 1.253 374 I CA -0.073 61.140 61.300 -0.144 0.000 1.355 374 I CB 0.548 38.426 38.000 -0.204 0.000 1.137 374 I HN 0.055 nan 8.210 nan 0.000 0.435 375 L N 0.734 121.881 121.223 -0.127 0.000 2.431 375 L HA 0.268 4.608 4.340 -0.000 0.000 0.260 375 L C 0.865 177.714 176.870 -0.035 0.000 1.098 375 L CA -0.108 54.675 54.840 -0.095 0.000 0.800 375 L CB 0.051 42.043 42.059 -0.112 0.000 1.210 375 L HN 0.118 nan 8.230 nan 0.000 0.465 376 E N 0.546 120.743 120.200 -0.005 0.000 2.586 376 E HA -0.203 4.147 4.350 -0.000 0.000 0.259 376 E C 0.381 176.977 176.600 -0.007 0.000 1.107 376 E CA 0.990 57.393 56.400 0.005 0.000 0.754 376 E CB -1.768 27.930 29.700 -0.003 0.000 1.335 376 E HN 1.008 nan 8.360 nan 0.000 0.411 377 G N 0.312 109.104 108.800 -0.014 0.000 3.383 377 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.685 377 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.685 377 G C 0.236 175.122 174.900 -0.023 0.000 1.104 377 G CA 0.302 45.393 45.100 -0.015 0.000 0.957 377 G HN 0.914 nan 8.290 nan 0.000 0.461 378 S N 1.726 117.405 115.700 -0.036 0.000 2.563 378 S HA 0.137 4.606 4.470 -0.000 0.000 0.269 378 S C 1.475 176.060 174.600 -0.025 0.000 1.364 378 S CA 0.536 58.710 58.200 -0.045 0.000 1.010 378 S CB 0.864 64.031 63.200 -0.056 0.000 0.877 378 S HN 0.634 nan 8.310 nan 0.000 0.549 379 N N 1.344 120.028 118.700 -0.026 0.000 2.381 379 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 379 N C 1.402 176.909 175.510 -0.004 0.000 1.025 379 N CA 1.140 54.185 53.050 -0.008 0.000 0.888 379 N CB -0.518 37.963 38.487 -0.010 0.000 0.965 379 N HN 0.693 nan 8.380 nan 0.000 0.438 380 E N -0.005 120.187 120.200 -0.012 0.000 2.046 380 E HA -0.015 4.334 4.350 -0.000 0.000 0.190 380 E C 2.015 178.616 176.600 0.002 0.000 0.982 380 E CA 0.413 56.810 56.400 -0.005 0.000 0.800 380 E CB -0.348 29.345 29.700 -0.011 0.000 0.756 380 E HN 0.025 nan 8.360 nan 0.000 0.449 381 V N 0.853 120.766 119.914 -0.002 0.000 2.407 381 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 381 V C 2.109 178.210 176.094 0.011 0.000 1.055 381 V CA 1.356 63.659 62.300 0.005 0.000 1.049 381 V CB -0.409 31.415 31.823 0.002 0.000 0.662 381 V HN 0.325 nan 8.190 nan 0.000 0.455 382 M N -0.417 119.189 119.600 0.010 0.000 2.108 382 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 382 M C 2.289 178.602 176.300 0.022 0.000 1.066 382 M CA 1.747 57.057 55.300 0.017 0.000 1.107 382 M CB -1.231 31.383 32.600 0.023 0.000 1.356 382 M HN 0.313 nan 8.290 nan 0.000 0.406 383 R N -0.231 120.282 120.500 0.021 0.000 2.115 383 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 383 R C 2.217 178.530 176.300 0.021 0.000 1.111 383 R CA 0.988 57.101 56.100 0.023 0.000 0.976 383 R CB -0.354 29.959 30.300 0.022 0.000 0.870 383 R HN 0.360 nan 8.270 nan 0.000 0.445 384 I N 0.896 121.477 120.570 0.019 0.000 2.179 384 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 384 I C 2.197 178.328 176.117 0.023 0.000 1.088 384 I CA 1.386 62.699 61.300 0.020 0.000 1.357 384 I CB -0.274 37.739 38.000 0.021 0.000 1.051 384 I HN 0.136 nan 8.210 nan 0.000 0.409 385 L N 0.318 121.555 121.223 0.024 0.000 2.046 385 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 385 L C 2.519 179.404 176.870 0.024 0.000 1.077 385 L CA 1.489 56.345 54.840 0.026 0.000 0.747 385 L CB -0.495 41.579 42.059 0.025 0.000 0.896 385 L HN 0.218 nan 8.230 nan 0.000 0.432 386 I N -0.231 120.352 120.570 0.022 0.000 2.202 386 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 386 I C 2.826 178.954 176.117 0.019 0.000 1.091 386 I CA 1.549 62.861 61.300 0.021 0.000 1.368 386 I CB -0.335 37.679 38.000 0.023 0.000 1.058 386 I HN 0.322 nan 8.210 nan 0.000 0.410 387 S N 1.006 116.717 115.700 0.020 0.000 2.382 387 S HA -0.244 4.225 4.470 -0.000 0.000 0.228 387 S C 2.122 176.732 174.600 0.017 0.000 1.027 387 S CA 1.051 59.262 58.200 0.018 0.000 0.991 387 S CB -0.579 62.632 63.200 0.018 0.000 0.823 387 S HN 0.388 nan 8.310 nan 0.000 0.469 388 R N 1.144 121.656 120.500 0.020 0.000 2.083 388 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 388 R C 2.584 178.895 176.300 0.019 0.000 1.137 388 R CA 1.729 57.841 56.100 0.020 0.000 0.951 388 R CB -0.822 29.493 30.300 0.025 0.000 0.851 388 R HN 0.494 nan 8.270 nan 0.000 0.434 389 S N 0.251 115.963 115.700 0.020 0.000 2.359 389 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 389 S C 1.888 176.497 174.600 0.014 0.000 1.035 389 S CA 1.370 59.581 58.200 0.018 0.000 1.018 389 S CB -0.318 62.893 63.200 0.018 0.000 0.876 389 S HN 0.371 nan 8.310 nan 0.000 0.448 390 L N 1.413 122.644 121.223 0.013 0.000 2.093 390 L HA 0.181 4.521 4.340 -0.000 0.000 0.208 390 L C 2.029 178.905 176.870 0.010 0.000 1.085 390 L CA 1.618 56.464 54.840 0.010 0.000 0.755 390 L CB -0.630 41.434 42.059 0.010 0.000 0.904 390 L HN 0.387 nan 8.230 nan 0.000 0.435 391 L N -1.116 120.114 121.223 0.011 0.000 2.376 391 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 391 L C 2.200 179.076 176.870 0.010 0.000 1.133 391 L CA 0.715 55.562 54.840 0.011 0.000 0.816 391 L CB -0.344 41.722 42.059 0.012 0.000 0.933 391 L HN 0.405 nan 8.230 nan 0.000 0.449 392 Q N -0.603 119.204 119.800 0.012 0.000 2.408 392 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 392 Q C 0.389 176.395 176.000 0.010 0.000 0.919 392 Q CA -0.005 55.805 55.803 0.011 0.000 0.932 392 Q CB 0.412 29.158 28.738 0.014 0.000 1.058 392 Q HN 0.523 nan 8.270 nan 0.000 0.517 393 E N 0.000 120.206 120.200 0.009 0.000 2.725 393 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 393 E CA 0.000 56.405 56.400 0.008 0.000 0.976 393 E CB 0.000 29.704 29.700 0.007 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440