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 3b9g_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMGGGYAWD DATA SEQUENCE ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN YPLTFVARNP DATA SEQUENCE EAEFFLDMLL RSARAC 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 K N 1.406 121.795 120.400 -0.019 0.000 2.203 3 K HA 0.620 4.922 4.320 -0.029 0.000 0.251 3 K C -0.879 175.704 176.600 -0.028 0.000 0.944 3 K CA -0.945 55.329 56.287 -0.022 0.000 0.829 3 K CB 1.302 33.789 32.500 -0.023 0.000 1.125 3 K HN 0.505 nan 8.250 nan 0.000 0.430 4 N N 1.288 119.971 118.700 -0.029 0.000 2.497 4 N HA 0.140 4.862 4.740 -0.029 0.000 0.268 4 N C -0.877 174.607 175.510 -0.044 0.000 1.171 4 N CA -0.167 52.861 53.050 -0.037 0.000 0.948 4 N CB 1.151 39.618 38.487 -0.033 0.000 1.069 4 N HN 0.349 nan 8.380 nan 0.000 0.460 5 V N 2.128 122.004 119.914 -0.063 0.000 2.709 5 V HA 0.409 4.511 4.120 -0.029 0.000 0.308 5 V C -0.111 175.927 176.094 -0.094 0.000 1.062 5 V CA -0.852 61.409 62.300 -0.065 0.000 0.901 5 V CB 2.399 34.182 31.823 -0.066 0.000 1.003 5 V HN 0.260 nan 8.190 nan 0.000 0.425 6 V N 4.965 124.842 119.914 -0.062 0.000 2.495 6 V HA 0.482 4.585 4.120 -0.029 0.000 0.298 6 V C -0.528 175.545 176.094 -0.036 0.000 1.031 6 V CA -0.639 61.625 62.300 -0.060 0.000 0.871 6 V CB 1.770 33.584 31.823 -0.014 0.000 0.988 6 V HN 0.670 nan 8.190 nan 0.000 0.432 7 L N 4.400 125.598 121.223 -0.042 0.000 2.264 7 L HA 0.606 4.929 4.340 -0.029 0.000 0.289 7 L C -0.419 176.489 176.870 0.064 0.000 1.044 7 L CA 0.262 55.110 54.840 0.014 0.000 0.807 7 L CB 1.154 43.220 42.059 0.013 0.000 1.192 7 L HN 0.691 nan 8.230 nan 0.000 0.425 8 D N 3.917 124.346 120.400 0.047 0.000 2.472 8 D HA 0.313 4.935 4.640 -0.029 0.000 0.234 8 D C -0.778 175.522 176.300 -0.000 0.000 1.088 8 D CA -0.099 53.904 54.000 0.004 0.000 0.882 8 D CB 0.313 41.121 40.800 0.013 0.000 1.037 8 D HN 0.759 nan 8.370 nan 0.000 0.520 9 H N -0.049 118.961 119.070 -0.099 0.000 2.908 9 H HA 0.616 5.155 4.556 -0.028 0.000 0.350 9 H C -0.653 174.539 175.328 -0.226 0.000 1.217 9 H CA -0.829 55.114 56.048 -0.174 0.000 1.168 9 H CB 1.298 30.928 29.762 -0.220 0.000 1.891 9 H HN 0.018 nan 8.280 nan 0.000 0.566 10 D N -0.569 119.736 120.400 -0.158 0.000 2.650 10 D HA 0.170 4.793 4.640 -0.029 0.000 0.265 10 D C 0.942 177.097 176.300 -0.242 0.000 1.339 10 D CA -0.045 53.774 54.000 -0.301 0.000 0.816 10 D CB -0.241 40.281 40.800 -0.464 0.000 1.091 10 D HN 1.206 nan 8.370 nan 0.000 0.483 11 G N 0.652 109.401 108.800 -0.085 0.000 2.179 11 G HA2 -0.344 3.598 3.960 -0.029 0.000 0.257 11 G HA3 -0.344 3.598 3.960 -0.029 0.000 0.257 11 G C 0.073 174.789 174.900 -0.308 0.000 1.010 11 G CA 0.335 45.248 45.100 -0.311 0.000 0.736 11 G HN 0.585 nan 8.290 nan 0.000 0.513 12 N N -1.415 117.053 118.700 -0.387 0.000 2.491 12 N HA 0.668 5.390 4.740 -0.029 0.000 0.279 12 N C 1.953 177.361 175.510 -0.169 0.000 1.236 12 N CA -0.564 52.361 53.050 -0.209 0.000 0.982 12 N CB 0.523 38.878 38.487 -0.221 0.000 1.194 12 N HN -0.032 nan 8.380 nan 0.000 0.582 13 L N -0.167 121.053 121.223 -0.004 0.000 2.017 13 L HA -0.179 4.143 4.340 -0.029 0.000 0.208 13 L C 1.677 178.508 176.870 -0.066 0.000 1.073 13 L CA 1.240 56.103 54.840 0.037 0.000 0.745 13 L CB -0.584 41.510 42.059 0.058 0.000 0.894 13 L HN 0.717 nan 8.230 nan 0.000 0.432 14 D N -0.586 119.822 120.400 0.014 0.000 2.219 14 D HA -0.197 4.425 4.640 -0.029 0.000 0.205 14 D C 1.376 177.622 176.300 -0.091 0.000 0.970 14 D CA 1.291 55.316 54.000 0.041 0.000 0.851 14 D CB -0.510 40.514 40.800 0.372 0.000 0.943 14 D HN 0.350 nan 8.370 nan 0.000 0.488 15 D N -0.130 120.130 120.400 -0.233 0.000 2.123 15 D HA -0.131 4.492 4.640 -0.029 0.000 0.196 15 D C 1.556 177.540 176.300 -0.527 0.000 0.992 15 D CA 1.005 54.752 54.000 -0.421 0.000 0.833 15 D CB -0.340 40.077 40.800 -0.639 0.000 0.954 15 D HN 0.198 nan 8.370 nan 0.000 0.455 16 F N 0.186 119.976 119.950 -0.267 0.000 2.259 16 F HA -0.032 4.482 4.527 -0.022 0.000 0.298 16 F C 2.282 177.914 175.800 -0.280 0.000 1.088 16 F CA 0.257 58.080 58.000 -0.296 0.000 1.358 16 F CB -0.768 38.073 39.000 -0.265 0.000 1.040 16 F HN -0.126 nan 8.300 nan 0.000 0.505 17 V N 0.118 119.922 119.914 -0.184 0.000 2.343 17 V HA -0.293 3.810 4.120 -0.029 0.000 0.247 17 V C 2.648 178.673 176.094 -0.116 0.000 1.051 17 V CA 1.695 63.827 62.300 -0.280 0.000 1.036 17 V CB -1.427 30.032 31.823 -0.607 0.000 0.654 17 V HN 0.338 nan 8.190 nan 0.000 0.451 18 A N -0.283 122.488 122.820 -0.082 0.000 1.883 18 A HA -0.317 3.985 4.320 -0.029 0.000 0.217 18 A C 2.307 179.857 177.584 -0.058 0.000 1.186 18 A CA 2.554 54.568 52.037 -0.039 0.000 0.624 18 A CB -0.565 18.402 19.000 -0.055 0.000 0.822 18 A HN 0.534 nan 8.150 nan 0.000 0.444 19 M N -0.336 119.208 119.600 -0.094 0.000 2.080 19 M HA -0.149 4.314 4.480 -0.029 0.000 0.260 19 M C 1.951 178.232 176.300 -0.031 0.000 1.068 19 M CA 2.185 57.447 55.300 -0.063 0.000 1.109 19 M CB -0.257 32.320 32.600 -0.038 0.000 1.342 19 M HN 0.210 nan 8.290 nan 0.000 0.405 20 V N 0.965 120.855 119.914 -0.040 0.000 2.343 20 V HA -0.294 3.809 4.120 -0.029 0.000 0.247 20 V C 2.404 178.482 176.094 -0.026 0.000 1.051 20 V CA 1.730 64.006 62.300 -0.039 0.000 1.036 20 V CB -0.718 31.057 31.823 -0.080 0.000 0.654 20 V HN 0.533 nan 8.190 nan 0.000 0.451 21 L N -0.861 120.351 121.223 -0.019 0.000 2.012 21 L HA -0.225 4.097 4.340 -0.029 0.000 0.210 21 L C 2.399 179.266 176.870 -0.005 0.000 1.073 21 L CA 1.741 56.585 54.840 0.005 0.000 0.748 21 L CB -0.418 41.672 42.059 0.051 0.000 0.891 21 L HN 0.300 nan 8.230 nan 0.000 0.431 22 L N -0.954 120.258 121.223 -0.017 0.000 2.027 22 L HA -0.190 4.132 4.340 -0.029 0.000 0.206 22 L C 2.808 179.654 176.870 -0.041 0.000 1.074 22 L CA 1.249 56.068 54.840 -0.035 0.000 0.745 22 L CB -0.763 41.259 42.059 -0.061 0.000 0.898 22 L HN 0.241 nan 8.230 nan 0.000 0.433 23 A N 0.088 122.888 122.820 -0.033 0.000 1.930 23 A HA -0.186 4.117 4.320 -0.029 0.000 0.217 23 A C 2.492 180.083 177.584 0.012 0.000 1.175 23 A CA 1.863 53.898 52.037 -0.003 0.000 0.627 23 A CB -0.610 18.424 19.000 0.057 0.000 0.815 23 A HN 0.529 nan 8.150 nan 0.000 0.443 24 S N -0.197 115.503 115.700 -0.000 0.000 2.461 24 S HA -0.015 4.438 4.470 -0.029 0.000 0.228 24 S C 0.831 175.424 174.600 -0.012 0.000 1.005 24 S CA 0.498 58.695 58.200 -0.005 0.000 0.942 24 S CB -0.385 62.803 63.200 -0.019 0.000 0.776 24 S HN 0.507 nan 8.310 nan 0.000 0.514 25 N N 2.842 121.534 118.700 -0.014 0.000 3.331 25 N HA 0.114 4.836 4.740 -0.029 0.000 0.303 25 N C 0.865 176.368 175.510 -0.011 0.000 1.326 25 N CA 0.597 53.638 53.050 -0.016 0.000 1.207 25 N CB 0.788 39.266 38.487 -0.016 0.000 1.477 25 N HN 0.681 nan 8.380 nan 0.000 0.541 26 T N -2.312 112.239 114.554 -0.005 0.000 2.962 26 T HA -0.100 4.232 4.350 -0.029 0.000 0.270 26 T C 1.376 176.075 174.700 -0.002 0.000 1.088 26 T CA 1.010 63.110 62.100 0.001 0.000 1.127 26 T CB 0.092 68.968 68.868 0.013 0.000 0.883 26 T HN 0.169 nan 8.240 nan 0.000 0.493 27 E N 1.287 121.484 120.200 -0.004 0.000 2.150 27 E HA -0.003 4.329 4.350 -0.029 0.000 0.193 27 E C 2.266 178.863 176.600 -0.005 0.000 0.985 27 E CA 0.978 57.375 56.400 -0.004 0.000 0.814 27 E CB -0.014 29.684 29.700 -0.004 0.000 0.752 27 E HN 0.568 nan 8.360 nan 0.000 0.466 28 K N -0.549 119.847 120.400 -0.008 0.000 2.365 28 K HA 0.207 4.510 4.320 -0.029 0.000 0.195 28 K C -0.252 176.338 176.600 -0.016 0.000 1.079 28 K CA 0.227 56.508 56.287 -0.010 0.000 0.979 28 K CB 1.520 34.016 32.500 -0.008 0.000 0.929 28 K HN -0.110 nan 8.250 nan 0.000 0.523 29 V N 2.247 122.150 119.914 -0.018 0.000 2.525 29 V HA 0.276 4.378 4.120 -0.029 0.000 0.299 29 V C -0.773 175.302 176.094 -0.032 0.000 1.034 29 V CA -0.915 61.368 62.300 -0.029 0.000 0.863 29 V CB 1.945 33.747 31.823 -0.035 0.000 0.999 29 V HN 0.115 nan 8.190 nan 0.000 0.423 30 R N 4.273 124.750 120.500 -0.037 0.000 2.233 30 R HA 0.451 4.774 4.340 -0.029 0.000 0.334 30 R C -0.970 175.279 176.300 -0.085 0.000 1.037 30 R CA -0.757 55.320 56.100 -0.038 0.000 0.920 30 R CB 0.809 31.097 30.300 -0.019 0.000 1.137 30 R HN 0.581 nan 8.270 nan 0.000 0.492 31 L N 7.813 128.952 121.223 -0.140 0.000 2.363 31 L HA 0.191 4.513 4.340 -0.029 0.000 0.286 31 L C 0.657 177.307 176.870 -0.366 0.000 1.106 31 L CA 0.308 54.959 54.840 -0.316 0.000 0.859 31 L CB 0.672 42.442 42.059 -0.481 0.000 1.223 31 L HN 0.759 nan 8.230 nan 0.000 0.446 32 I N 1.508 121.937 120.570 -0.235 0.000 3.883 32 I HA 0.612 4.764 4.170 -0.029 0.000 0.326 32 I C 0.700 176.779 176.117 -0.064 0.000 1.283 32 I CA 0.152 61.395 61.300 -0.095 0.000 1.161 32 I CB -0.165 37.813 38.000 -0.038 0.000 1.012 32 I HN 0.589 nan 8.210 nan 0.000 0.421 33 G N 0.727 109.398 108.800 -0.215 0.000 2.387 33 G HA2 0.665 4.607 3.960 -0.029 0.000 0.294 33 G HA3 0.665 4.607 3.960 -0.029 0.000 0.294 33 G C -2.050 172.810 174.900 -0.067 0.000 1.509 33 G CA -0.161 44.927 45.100 -0.020 0.000 0.806 33 G HN 0.421 nan 8.290 nan 0.000 0.546 34 A N -0.128 122.776 122.820 0.141 0.000 2.515 34 A HA 0.960 5.262 4.320 -0.029 0.000 0.298 34 A C -0.722 176.938 177.584 0.127 0.000 1.059 34 A CA -0.526 51.602 52.037 0.152 0.000 0.698 34 A CB 1.529 20.717 19.000 0.314 0.000 1.289 34 A HN 2.061 nan 8.150 nan 0.000 0.404 35 L N -1.383 119.868 121.223 0.046 0.000 2.388 35 L HA 0.937 5.259 4.340 -0.029 0.000 0.264 35 L C -0.946 175.772 176.870 -0.254 0.000 0.998 35 L CA -0.793 54.028 54.840 -0.031 0.000 0.817 35 L CB 1.886 43.916 42.059 -0.047 0.000 1.338 35 L HN 0.582 nan 8.230 nan 0.000 0.414 36 C N 0.232 119.392 119.300 -0.234 0.000 2.379 36 C HA 0.781 5.223 4.460 -0.029 0.000 0.323 36 C C 0.334 175.185 174.990 -0.231 0.000 1.262 36 C CA -0.349 58.414 59.018 -0.426 0.000 1.581 36 C CB 1.043 28.690 27.740 -0.155 0.000 2.221 36 C HN 0.872 nan 8.230 nan 0.000 0.497 37 T N 0.745 115.127 114.554 -0.287 0.000 2.859 37 T HA 0.197 4.530 4.350 -0.029 0.000 0.281 37 T C 0.153 174.720 174.700 -0.221 0.000 1.005 37 T CA -0.051 61.915 62.100 -0.223 0.000 1.025 37 T CB 1.214 69.902 68.868 -0.299 0.000 0.977 37 T HN 0.722 nan 8.240 nan 0.000 0.458 38 D N 1.761 122.111 120.400 -0.084 0.000 2.948 38 D HA 0.310 4.932 4.640 -0.029 0.000 0.241 38 D C 0.936 177.230 176.300 -0.010 0.000 1.198 38 D CA -0.116 53.886 54.000 0.003 0.000 0.926 38 D CB -0.338 40.551 40.800 0.147 0.000 1.151 38 D HN 0.583 nan 8.370 nan 0.000 0.441 39 A N 0.132 122.717 122.820 -0.392 0.000 2.453 39 A HA 0.093 4.395 4.320 -0.029 0.000 0.225 39 A C 1.472 178.735 177.584 -0.534 0.000 2.127 39 A CA -0.067 51.576 52.037 -0.658 0.000 0.864 39 A CB -0.229 17.893 19.000 -1.463 0.000 1.440 39 A HN 0.211 nan 8.150 nan 0.000 0.566 40 D N -0.205 119.567 120.400 -1.047 0.000 2.519 40 D HA 0.228 4.851 4.640 -0.029 0.000 0.238 40 D C -0.054 175.920 176.300 -0.542 0.000 1.192 40 D CA 0.422 53.737 54.000 -1.141 0.000 0.835 40 D CB -0.560 39.328 40.800 -1.520 0.000 0.975 40 D HN 0.595 nan 8.370 nan 0.000 0.490 41 C N -2.472 116.572 119.300 -0.427 0.000 3.320 41 C HA 0.653 5.095 4.460 -0.029 0.000 0.335 41 C C -0.878 173.884 174.990 -0.379 0.000 1.430 41 C CA -1.357 57.494 59.018 -0.279 0.000 1.271 41 C CB 0.280 27.971 27.740 -0.080 0.000 1.609 41 C HN -0.035 nan 8.230 nan 0.000 0.457 42 F N 1.113 121.095 119.950 0.053 0.000 2.405 42 F HA 0.475 4.983 4.527 -0.031 0.000 0.355 42 F C 1.346 177.195 175.800 0.081 0.000 1.121 42 F CA -0.049 57.993 58.000 0.069 0.000 1.112 42 F CB 1.485 40.528 39.000 0.072 0.000 1.126 42 F HN 0.629 nan 8.300 nan 0.000 0.481 43 V N 2.792 122.831 119.914 0.209 0.000 2.380 43 V HA -0.287 3.815 4.120 -0.029 0.000 0.251 43 V C 2.225 178.446 176.094 0.211 0.000 1.063 43 V CA 2.478 64.868 62.300 0.149 0.000 1.055 43 V CB -0.138 31.736 31.823 0.085 0.000 0.657 43 V HN 0.852 nan 8.190 nan 0.000 0.455 44 E N 0.701 121.027 120.200 0.209 0.000 2.110 44 E HA -0.205 4.127 4.350 -0.029 0.000 0.193 44 E C 1.806 178.589 176.600 0.305 0.000 0.988 44 E CA 2.288 58.829 56.400 0.235 0.000 0.804 44 E CB -0.489 29.306 29.700 0.158 0.000 0.745 44 E HN 0.848 nan 8.360 nan 0.000 0.458 45 N N -0.780 118.078 118.700 0.263 0.000 2.142 45 N HA -0.077 4.645 4.740 -0.029 0.000 0.186 45 N C 1.906 177.567 175.510 0.251 0.000 1.023 45 N CA 0.917 54.106 53.050 0.231 0.000 0.852 45 N CB -0.365 38.260 38.487 0.230 0.000 0.998 45 N HN 0.261 nan 8.380 nan 0.000 0.424 46 G N 0.673 109.656 108.800 0.307 0.000 2.422 46 G HA2 -0.276 3.667 3.960 -0.029 0.000 0.218 46 G HA3 -0.276 3.667 3.960 -0.029 0.000 0.218 46 G C 1.269 176.422 174.900 0.422 0.000 1.146 46 G CA 0.312 45.666 45.100 0.423 0.000 0.769 46 G HN 0.265 nan 8.290 nan 0.000 0.547 47 F N 1.773 121.845 119.950 0.203 0.000 2.102 47 F HA -0.069 4.444 4.527 -0.024 0.000 0.298 47 F C 2.375 178.271 175.800 0.161 0.000 1.105 47 F CA 2.027 60.147 58.000 0.200 0.000 1.239 47 F CB -0.496 38.630 39.000 0.209 0.000 0.991 47 F HN 0.181 nan 8.300 nan 0.000 0.474 48 N N -0.408 118.410 118.700 0.198 0.000 2.120 48 N HA -0.171 4.551 4.740 -0.029 0.000 0.188 48 N C 1.811 177.097 175.510 -0.374 0.000 1.024 48 N CA 1.421 54.486 53.050 0.026 0.000 0.852 48 N CB -0.133 38.486 38.487 0.220 0.000 1.003 48 N HN 0.155 nan 8.380 nan 0.000 0.424 49 V N 0.708 120.459 119.914 -0.272 0.000 2.427 49 V HA -0.196 3.906 4.120 -0.029 0.000 0.248 49 V C 2.095 177.812 176.094 -0.627 0.000 1.051 49 V CA 1.653 63.632 62.300 -0.535 0.000 1.048 49 V CB -0.774 30.599 31.823 -0.750 0.000 0.666 49 V HN 0.401 nan 8.190 nan 0.000 0.456 50 T N 0.550 114.908 114.554 -0.326 0.000 2.684 50 T HA -0.162 4.171 4.350 -0.029 0.000 0.267 50 T C 1.941 176.290 174.700 -0.584 0.000 1.036 50 T CA 1.718 63.702 62.100 -0.194 0.000 1.148 50 T CB -0.723 68.221 68.868 0.126 0.000 0.863 50 T HN 0.613 nan 8.240 nan 0.000 0.436 51 G N 1.487 109.595 108.800 -1.154 0.000 2.418 51 G HA2 -0.194 3.749 3.960 -0.029 0.000 0.217 51 G HA3 -0.194 3.749 3.960 -0.029 0.000 0.217 51 G C 1.617 175.648 174.900 -1.447 0.000 1.158 51 G CA 0.658 44.505 45.100 -2.087 0.000 0.771 51 G HN 0.434 nan 8.290 nan 0.000 0.545 52 K N -0.177 119.507 120.400 -1.193 0.000 2.097 52 K HA 0.076 4.378 4.320 -0.029 0.000 0.205 52 K C 2.425 178.768 176.600 -0.430 0.000 1.050 52 K CA 0.769 56.662 56.287 -0.657 0.000 0.938 52 K CB -0.188 32.024 32.500 -0.480 0.000 0.718 52 K HN 0.332 nan 8.250 nan 0.000 0.442 53 I N 1.031 121.341 120.570 -0.434 0.000 2.202 53 I HA -0.284 3.869 4.170 -0.029 0.000 0.242 53 I C 2.660 178.657 176.117 -0.200 0.000 1.091 53 I CA 1.052 62.183 61.300 -0.282 0.000 1.368 53 I CB -0.183 37.659 38.000 -0.263 0.000 1.058 53 I HN 0.230 nan 8.210 nan 0.000 0.410 54 M N 0.249 119.698 119.600 -0.252 0.000 2.106 54 M HA -0.290 4.173 4.480 -0.029 0.000 0.259 54 M C 2.488 178.696 176.300 -0.153 0.000 1.068 54 M CA 2.088 57.259 55.300 -0.214 0.000 1.100 54 M CB -0.241 32.063 32.600 -0.494 0.000 1.351 54 M HN 0.367 nan 8.290 nan 0.000 0.404 55 C N 0.184 119.371 119.300 -0.189 0.000 2.446 55 C HA -0.109 4.334 4.460 -0.029 0.000 0.277 55 C C 2.622 177.610 174.990 -0.002 0.000 1.275 55 C CA 0.872 59.859 59.018 -0.052 0.000 1.727 55 C CB -1.210 26.517 27.740 -0.021 0.000 2.010 55 C HN 0.734 nan 8.230 nan 0.000 0.486 56 L N 0.434 121.622 121.223 -0.059 0.000 2.013 56 L HA -0.257 4.066 4.340 -0.029 0.000 0.212 56 L C 2.486 179.352 176.870 -0.006 0.000 1.073 56 L CA 2.025 56.841 54.840 -0.039 0.000 0.753 56 L CB -0.307 41.706 42.059 -0.076 0.000 0.890 56 L HN 0.347 nan 8.230 nan 0.000 0.432 57 M N -1.626 117.975 119.600 0.001 0.000 2.132 57 M HA -0.215 4.247 4.480 -0.029 0.000 0.263 57 M C 2.303 178.641 176.300 0.064 0.000 1.065 57 M CA 1.731 57.050 55.300 0.032 0.000 1.122 57 M CB -0.736 31.891 32.600 0.045 0.000 1.365 57 M HN 0.367 nan 8.290 nan 0.000 0.411 58 H N 0.727 119.788 119.070 -0.014 0.000 2.387 58 H HA -0.087 4.450 4.556 -0.031 0.000 0.299 58 H C 1.302 176.629 175.328 -0.001 0.000 1.099 58 H CA 1.928 57.974 56.048 -0.004 0.000 1.315 58 H CB -0.150 29.598 29.762 -0.024 0.000 1.380 58 H HN 0.427 nan 8.280 nan 0.000 0.513 59 N N -0.786 117.913 118.700 -0.002 0.000 2.521 59 N HA -0.032 4.690 4.740 -0.029 0.000 0.188 59 N C 0.481 175.958 175.510 -0.055 0.000 1.146 59 N CA 0.292 53.312 53.050 -0.049 0.000 0.893 59 N CB 0.303 38.797 38.487 0.011 0.000 0.975 59 N HN 0.400 nan 8.380 nan 0.000 0.451 60 N N -0.091 118.584 118.700 -0.042 0.000 2.113 60 N HA 0.153 4.876 4.740 -0.029 0.000 0.223 60 N C -0.386 175.117 175.510 -0.012 0.000 1.310 60 N CA 0.256 53.294 53.050 -0.019 0.000 0.896 60 N CB 1.128 39.616 38.487 0.003 0.000 1.097 60 N HN 0.218 nan 8.380 nan 0.000 0.507 61 M N -1.731 117.853 119.600 -0.026 0.000 2.880 61 M HA 0.421 4.883 4.480 -0.029 0.000 0.269 61 M C -1.520 174.761 176.300 -0.032 0.000 1.248 61 M CA -0.816 54.475 55.300 -0.014 0.000 0.821 61 M CB 1.384 33.990 32.600 0.011 0.000 1.650 61 M HN -0.367 nan 8.290 nan 0.000 0.479 62 N N 1.950 120.643 118.700 -0.012 0.000 2.819 62 N HA 0.375 5.097 4.740 -0.029 0.000 0.284 62 N C -1.896 173.640 175.510 0.043 0.000 1.196 62 N CA -0.065 52.984 53.050 -0.003 0.000 1.114 62 N CB -0.401 38.089 38.487 0.004 0.000 1.437 62 N HN 0.631 nan 8.380 nan 0.000 0.518 63 L N 3.725 124.995 121.223 0.079 0.000 2.345 63 L HA 0.622 4.944 4.340 -0.029 0.000 0.274 63 L C -2.528 174.527 176.870 0.309 0.000 0.999 63 L CA -1.982 52.959 54.840 0.168 0.000 0.849 63 L CB 1.566 43.728 42.059 0.172 0.000 1.220 63 L HN 0.178 nan 8.230 nan 0.000 0.422 64 P HA 0.105 nan 4.420 nan 0.000 0.266 64 P C -0.439 176.992 177.300 0.218 0.000 1.195 64 P CA -0.011 63.250 63.100 0.269 0.000 0.768 64 P CB 0.468 32.279 31.700 0.186 0.000 0.838 65 L N 3.373 124.571 121.223 -0.042 0.000 2.483 65 L HA 0.208 4.530 4.340 -0.029 0.000 0.275 65 L C 0.483 177.350 176.870 -0.004 0.000 1.220 65 L CA 0.401 55.094 54.840 -0.245 0.000 0.833 65 L CB -0.490 41.343 42.059 -0.377 0.000 1.102 65 L HN 0.409 nan 8.230 nan 0.000 0.490 66 F N 0.448 120.394 119.950 -0.007 0.000 2.626 66 F HA 0.702 5.210 4.527 -0.031 0.000 0.311 66 F C -2.742 173.080 175.800 0.038 0.000 1.088 66 F CA -3.139 54.868 58.000 0.013 0.000 0.949 66 F CB 0.232 39.234 39.000 0.003 0.000 1.322 66 F HN 0.130 nan 8.300 nan 0.000 0.461 67 P HA 0.327 nan 4.420 nan 0.000 0.268 67 P C -0.781 176.630 177.300 0.185 0.000 1.205 67 P CA 0.250 63.415 63.100 0.108 0.000 0.771 67 P CB 1.118 32.634 31.700 -0.307 0.000 0.858 68 I N 1.717 122.435 120.570 0.247 0.000 2.447 68 I HA 0.512 4.664 4.170 -0.029 0.000 0.287 68 I C 0.532 176.921 176.117 0.453 0.000 1.023 68 I CA -0.446 61.044 61.300 0.316 0.000 1.083 68 I CB 2.281 40.429 38.000 0.247 0.000 1.245 68 I HN 0.331 nan 8.210 nan 0.000 0.434 69 G N 4.900 113.880 108.800 0.300 0.000 2.513 69 G HA2 0.515 4.457 3.960 -0.029 0.000 0.317 69 G HA3 0.515 4.457 3.960 -0.029 0.000 0.317 69 G C -0.974 174.029 174.900 0.171 0.000 1.277 69 G CA -0.683 44.572 45.100 0.258 0.000 0.955 69 G HN 0.463 nan 8.290 nan 0.000 0.484 70 K N 1.496 121.939 120.400 0.071 0.000 2.312 70 K HA 0.313 4.616 4.320 -0.029 0.000 0.287 70 K C 0.739 177.308 176.600 -0.052 0.000 1.062 70 K CA -0.201 56.074 56.287 -0.020 0.000 0.934 70 K CB 1.088 33.492 32.500 -0.160 0.000 1.027 70 K HN 0.611 nan 8.250 nan 0.000 0.478 71 S N 1.429 117.089 115.700 -0.067 0.000 2.565 71 S HA 0.205 4.657 4.470 -0.029 0.000 0.276 71 S C 0.943 175.496 174.600 -0.078 0.000 1.326 71 S CA -0.611 57.527 58.200 -0.104 0.000 1.045 71 S CB 1.640 64.773 63.200 -0.111 0.000 0.918 71 S HN 0.647 nan 8.310 nan 0.000 0.505 72 A N 2.172 124.920 122.820 -0.120 0.000 2.238 72 A HA 0.542 4.845 4.320 -0.029 0.000 0.208 72 A C 1.267 178.843 177.584 -0.014 0.000 1.177 72 A CA 0.255 52.249 52.037 -0.072 0.000 0.804 72 A CB -1.106 17.829 19.000 -0.108 0.000 0.823 72 A HN 1.409 nan 8.150 nan 0.000 0.482 73 A N 0.903 123.730 122.820 0.010 0.000 2.540 73 A HA 0.446 4.749 4.320 -0.029 0.000 0.239 73 A C 0.807 178.535 177.584 0.240 0.000 1.061 73 A CA 0.832 52.949 52.037 0.134 0.000 0.758 73 A CB -0.345 18.785 19.000 0.218 0.000 0.991 73 A HN 0.819 nan 8.150 nan 0.000 0.502 74 T N -0.202 114.434 114.554 0.137 0.000 2.885 74 T HA 0.719 5.051 4.350 -0.029 0.000 0.285 74 T C 0.051 174.519 174.700 -0.386 0.000 1.019 74 T CA -0.144 61.968 62.100 0.019 0.000 1.010 74 T CB 1.546 70.397 68.868 -0.029 0.000 1.022 74 T HN 1.596 nan 8.240 nan 0.000 0.466 75 A N 2.049 124.448 122.820 -0.702 0.000 2.462 75 A HA 0.486 4.788 4.320 -0.029 0.000 0.243 75 A C 1.297 178.390 177.584 -0.817 0.000 1.076 75 A CA -0.571 50.567 52.037 -1.498 0.000 0.773 75 A CB -0.030 18.338 19.000 -1.054 0.000 1.010 75 A HN 0.877 nan 8.150 nan 0.000 0.493 76 V N 2.041 121.461 119.914 -0.823 0.000 2.426 76 V HA 0.001 4.103 4.120 -0.029 0.000 0.242 76 V C 0.502 176.303 176.094 -0.488 0.000 1.036 76 V CA 1.270 63.275 62.300 -0.491 0.000 1.044 76 V CB -0.469 31.126 31.823 -0.379 0.000 0.688 76 V HN 0.824 nan 8.190 nan 0.000 0.462 77 N N 0.579 118.910 118.700 -0.616 0.000 2.623 77 N HA 0.358 5.080 4.740 -0.029 0.000 0.256 77 N C -2.976 172.394 175.510 -0.233 0.000 1.045 77 N CA -1.188 51.589 53.050 -0.455 0.000 0.863 77 N CB 1.781 39.751 38.487 -0.862 0.000 1.182 77 N HN 0.188 nan 8.380 nan 0.000 0.523 78 P HA 0.077 nan 4.420 nan 0.000 0.267 78 P C 0.020 177.536 177.300 0.361 0.000 1.200 78 P CA 0.136 63.353 63.100 0.196 0.000 0.772 78 P CB 0.423 32.202 31.700 0.132 0.000 0.855 79 F N 2.584 122.706 119.950 0.287 0.000 2.490 79 F HA 0.164 4.675 4.527 -0.027 0.000 0.336 79 F C -1.284 174.286 175.800 -0.384 0.000 1.178 79 F CA -1.187 56.654 58.000 -0.264 0.000 1.301 79 F CB -0.671 38.173 39.000 -0.259 0.000 1.175 79 F HN 0.247 nan 8.300 nan 0.000 0.593 80 P HA 0.018 nan 4.420 nan 0.000 0.264 80 P C 0.431 177.545 177.300 -0.310 0.000 1.193 80 P CA -0.002 62.770 63.100 -0.548 0.000 0.763 80 P CB 0.688 31.686 31.700 -1.170 0.000 0.810 81 K N 2.077 122.402 120.400 -0.125 0.000 2.113 81 K HA -0.200 4.102 4.320 -0.029 0.000 0.208 81 K C 1.655 178.287 176.600 0.054 0.000 1.047 81 K CA 1.831 58.131 56.287 0.022 0.000 0.928 81 K CB -0.907 31.660 32.500 0.112 0.000 0.716 81 K HN 0.640 nan 8.250 nan 0.000 0.446 82 E N -0.775 119.419 120.200 -0.010 0.000 2.153 82 E HA -0.147 4.185 4.350 -0.029 0.000 0.194 82 E C 1.834 178.589 176.600 0.259 0.000 0.988 82 E CA 1.386 57.849 56.400 0.105 0.000 0.811 82 E CB -0.236 29.520 29.700 0.094 0.000 0.746 82 E HN 0.581 nan 8.360 nan 0.000 0.466 83 W N 0.480 121.772 121.300 -0.013 0.000 2.640 83 W HA 0.182 4.825 4.660 -0.029 0.000 0.268 83 W C 1.635 178.091 176.519 -0.105 0.000 1.263 83 W CA 0.013 57.324 57.345 -0.057 0.000 1.344 83 W CB -0.529 28.860 29.460 -0.119 0.000 1.093 83 W HN 0.056 nan 8.180 nan 0.000 0.603 84 R N 0.371 120.905 120.500 0.056 0.000 2.235 84 R HA -0.066 4.256 4.340 -0.029 0.000 0.213 84 R C 1.969 178.282 176.300 0.022 0.000 1.059 84 R CA 1.417 57.411 56.100 -0.176 0.000 0.997 84 R CB -0.739 29.201 30.300 -0.601 0.000 0.884 84 R HN 0.205 nan 8.270 nan 0.000 0.462 85 C N -1.079 118.352 119.300 0.219 0.000 2.522 85 C HA 0.217 4.660 4.460 -0.029 0.000 0.271 85 C C 2.143 177.252 174.990 0.199 0.000 1.425 85 C CA -0.423 58.777 59.018 0.303 0.000 1.751 85 C CB -1.061 26.836 27.740 0.261 0.000 1.775 85 C HN 0.330 nan 8.230 nan 0.000 0.557 86 L N 1.643 122.957 121.223 0.152 0.000 2.083 86 L HA -0.072 4.251 4.340 -0.029 0.000 0.209 86 L C 3.113 180.063 176.870 0.133 0.000 1.083 86 L CA 1.572 56.487 54.840 0.124 0.000 0.752 86 L CB -0.579 41.540 42.059 0.100 0.000 0.899 86 L HN 0.422 nan 8.230 nan 0.000 0.433 87 A N 0.026 122.950 122.820 0.174 0.000 1.972 87 A HA -0.245 4.057 4.320 -0.029 0.000 0.219 87 A C 2.278 179.936 177.584 0.123 0.000 1.169 87 A CA 1.873 54.031 52.037 0.202 0.000 0.635 87 A CB -0.356 18.820 19.000 0.293 0.000 0.810 87 A HN 0.252 nan 8.150 nan 0.000 0.446 88 K N 0.819 121.310 120.400 0.152 0.000 2.057 88 K HA -0.155 4.148 4.320 -0.029 0.000 0.207 88 K C 1.569 178.206 176.600 0.062 0.000 1.049 88 K CA 2.046 58.400 56.287 0.112 0.000 0.931 88 K CB -0.425 32.153 32.500 0.131 0.000 0.714 88 K HN 0.440 nan 8.250 nan 0.000 0.440 89 N N 0.025 118.764 118.700 0.065 0.000 2.084 89 N HA -0.132 4.591 4.740 -0.029 0.000 0.190 89 N C 1.541 177.050 175.510 -0.002 0.000 1.030 89 N CA 1.537 54.608 53.050 0.035 0.000 0.849 89 N CB -0.222 38.293 38.487 0.046 0.000 1.012 89 N HN 0.208 nan 8.380 nan 0.000 0.423 90 M N 0.654 120.241 119.600 -0.020 0.000 2.213 90 M HA -0.100 4.363 4.480 -0.029 0.000 0.263 90 M C 1.409 177.637 176.300 -0.120 0.000 1.062 90 M CA 1.055 56.298 55.300 -0.096 0.000 1.105 90 M CB -1.120 31.378 32.600 -0.170 0.000 1.385 90 M HN 0.063 nan 8.290 nan 0.000 0.417 91 D N 0.667 121.018 120.400 -0.081 0.000 2.221 91 D HA -0.161 4.462 4.640 -0.029 0.000 0.204 91 D C 0.886 177.158 176.300 -0.046 0.000 0.982 91 D CA 1.084 55.042 54.000 -0.070 0.000 0.857 91 D CB 0.069 40.865 40.800 -0.007 0.000 0.934 91 D HN 0.239 nan 8.370 nan 0.000 0.475 92 D N -0.864 119.517 120.400 -0.031 0.000 2.349 92 D HA 0.026 4.649 4.640 -0.029 0.000 0.214 92 D C 0.347 176.628 176.300 -0.031 0.000 1.063 92 D CA -0.098 53.891 54.000 -0.020 0.000 0.847 92 D CB 0.065 40.863 40.800 -0.003 0.000 0.933 92 D HN 0.223 nan 8.370 nan 0.000 0.513 93 M N 0.952 120.521 119.600 -0.051 0.000 2.228 93 M HA 0.095 4.558 4.480 -0.029 0.000 0.351 93 M C -1.345 174.923 176.300 -0.053 0.000 1.233 93 M CA -1.657 53.611 55.300 -0.054 0.000 1.129 93 M CB 0.759 33.312 32.600 -0.078 0.000 1.604 93 M HN -0.265 nan 8.290 nan 0.000 0.457 94 P HA -0.166 nan 4.420 nan 0.000 0.216 94 P C 1.475 178.747 177.300 -0.046 0.000 1.153 94 P CA 1.068 64.146 63.100 -0.036 0.000 0.858 94 P CB -0.005 31.678 31.700 -0.028 0.000 0.789 95 I N -1.237 119.299 120.570 -0.057 0.000 2.423 95 I HA -0.175 3.978 4.170 -0.029 0.000 0.254 95 I C 1.641 177.709 176.117 -0.082 0.000 1.151 95 I CA 1.552 62.813 61.300 -0.065 0.000 1.421 95 I CB -0.604 37.352 38.000 -0.072 0.000 1.079 95 I HN -0.128 nan 8.210 nan 0.000 0.431 96 L N 0.059 121.222 121.223 -0.099 0.000 2.628 96 L HA 0.180 4.503 4.340 -0.029 0.000 0.229 96 L C 0.614 177.430 176.870 -0.091 0.000 1.137 96 L CA 0.120 54.885 54.840 -0.126 0.000 0.909 96 L CB -0.395 41.556 42.059 -0.181 0.000 1.137 96 L HN 0.204 nan 8.230 nan 0.000 0.470 97 N N 0.469 119.134 118.700 -0.058 0.000 2.433 97 N HA 0.301 5.023 4.740 -0.029 0.000 0.270 97 N C -0.000 175.498 175.510 -0.020 0.000 1.354 97 N CA -0.067 52.964 53.050 -0.031 0.000 0.889 97 N CB 1.336 39.809 38.487 -0.023 0.000 1.285 97 N HN 0.183 nan 8.380 nan 0.000 0.503 98 I N 1.720 122.275 120.570 -0.025 0.000 2.618 98 I HA 0.053 4.205 4.170 -0.029 0.000 0.284 98 I C -1.051 175.063 176.117 -0.004 0.000 1.146 98 I CA -1.410 59.880 61.300 -0.017 0.000 1.425 98 I CB 0.844 38.831 38.000 -0.021 0.000 1.383 98 I HN -0.171 nan 8.210 nan 0.000 0.562 99 P HA -0.269 nan 4.420 nan 0.000 0.217 99 P C 1.251 178.559 177.300 0.013 0.000 1.162 99 P CA 1.583 64.686 63.100 0.006 0.000 0.901 99 P CB 0.005 31.706 31.700 0.002 0.000 0.793 100 E N -1.202 119.003 120.200 0.009 0.000 2.204 100 E HA -0.194 4.139 4.350 -0.029 0.000 0.195 100 E C 1.481 178.098 176.600 0.029 0.000 0.990 100 E CA 1.107 57.517 56.400 0.016 0.000 0.821 100 E CB -0.770 28.936 29.700 0.010 0.000 0.750 100 E HN 0.237 nan 8.360 nan 0.000 0.477 101 N N 1.137 119.851 118.700 0.024 0.000 2.251 101 N HA -0.082 4.640 4.740 -0.029 0.000 0.181 101 N C 2.224 177.774 175.510 0.067 0.000 1.019 101 N CA 1.722 54.791 53.050 0.031 0.000 0.862 101 N CB -0.036 38.448 38.487 -0.006 0.000 0.992 101 N HN 0.334 nan 8.380 nan 0.000 0.429 102 V N -0.594 119.357 119.914 0.062 0.000 2.548 102 V HA -0.025 4.078 4.120 -0.029 0.000 0.249 102 V C 1.873 178.028 176.094 0.102 0.000 1.055 102 V CA 1.240 63.605 62.300 0.109 0.000 1.065 102 V CB -0.750 31.119 31.823 0.077 0.000 0.681 102 V HN 0.057 nan 8.190 nan 0.000 0.462 103 E N 0.613 120.849 120.200 0.060 0.000 2.058 103 E HA -0.201 4.132 4.350 -0.029 0.000 0.194 103 E C 2.074 178.700 176.600 0.045 0.000 0.997 103 E CA 1.678 58.101 56.400 0.038 0.000 0.801 103 E CB -0.295 29.420 29.700 0.025 0.000 0.746 103 E HN 0.543 nan 8.360 nan 0.000 0.450 104 L N 0.675 121.941 121.223 0.072 0.000 2.027 104 L HA -0.142 4.180 4.340 -0.029 0.000 0.206 104 L C 1.969 178.909 176.870 0.116 0.000 1.074 104 L CA 1.744 56.633 54.840 0.082 0.000 0.745 104 L CB -0.633 41.487 42.059 0.101 0.000 0.898 104 L HN 0.354 nan 8.230 nan 0.000 0.433 105 W N 0.400 121.662 121.300 -0.064 0.000 2.358 105 W HA -0.233 4.410 4.660 -0.028 0.000 0.303 105 W C 1.786 178.271 176.519 -0.057 0.000 1.208 105 W CA 1.344 58.637 57.345 -0.087 0.000 1.274 105 W CB 0.004 29.401 29.460 -0.105 0.000 1.138 105 W HN 0.264 nan 8.180 nan 0.000 0.515 106 D N 0.394 120.718 120.400 -0.127 0.000 2.178 106 D HA -0.216 4.407 4.640 -0.029 0.000 0.201 106 D C 1.939 178.106 176.300 -0.222 0.000 0.980 106 D CA 1.558 55.422 54.000 -0.228 0.000 0.842 106 D CB -0.392 40.354 40.800 -0.090 0.000 0.948 106 D HN 0.256 nan 8.370 nan 0.000 0.472 107 K N 0.672 120.991 120.400 -0.136 0.000 2.103 107 K HA -0.047 4.255 4.320 -0.029 0.000 0.204 107 K C 2.017 178.533 176.600 -0.139 0.000 1.052 107 K CA 0.765 56.989 56.287 -0.105 0.000 0.945 107 K CB 0.070 32.542 32.500 -0.047 0.000 0.722 107 K HN 0.270 nan 8.250 nan 0.000 0.443 108 I N -2.784 117.680 120.570 -0.177 0.000 3.956 108 I HA 0.103 4.256 4.170 -0.029 0.000 0.333 108 I C 1.748 177.687 176.117 -0.297 0.000 1.302 108 I CA -0.045 61.160 61.300 -0.157 0.000 1.122 108 I CB 0.157 38.124 38.000 -0.055 0.000 1.013 108 I HN -0.034 nan 8.210 nan 0.000 0.405 109 K N 2.359 122.413 120.400 -0.578 0.000 2.057 109 K HA -0.123 4.179 4.320 -0.029 0.000 0.207 109 K C 2.200 178.638 176.600 -0.269 0.000 1.049 109 K CA 1.746 57.575 56.287 -0.763 0.000 0.931 109 K CB -0.124 31.814 32.500 -0.936 0.000 0.714 109 K HN 0.474 nan 8.250 nan 0.000 0.440 110 A N 1.078 123.775 122.820 -0.204 0.000 1.940 110 A HA -0.215 4.088 4.320 -0.029 0.000 0.219 110 A C 1.955 179.481 177.584 -0.097 0.000 1.176 110 A CA 1.987 53.951 52.037 -0.122 0.000 0.631 110 A CB -0.565 18.369 19.000 -0.110 0.000 0.814 110 A HN 0.526 nan 8.150 nan 0.000 0.446 111 E N 0.607 120.753 120.200 -0.090 0.000 2.110 111 E HA -0.161 4.171 4.350 -0.029 0.000 0.193 111 E C 1.610 178.159 176.600 -0.084 0.000 0.988 111 E CA 1.893 58.239 56.400 -0.090 0.000 0.804 111 E CB -0.452 29.225 29.700 -0.038 0.000 0.745 111 E HN 0.746 nan 8.360 nan 0.000 0.458 112 N N -0.131 118.623 118.700 0.088 0.000 2.354 112 N HA -0.052 4.670 4.740 -0.029 0.000 0.179 112 N C 1.216 176.903 175.510 0.296 0.000 1.021 112 N CA 0.802 54.066 53.050 0.356 0.000 0.887 112 N CB 0.057 38.853 38.487 0.516 0.000 0.974 112 N HN 0.229 nan 8.380 nan 0.000 0.437 113 E N 0.759 121.031 120.200 0.120 0.000 2.333 113 E HA -0.123 4.210 4.350 -0.029 0.000 0.198 113 E C 1.169 177.708 176.600 -0.101 0.000 1.007 113 E CA 0.724 57.097 56.400 -0.045 0.000 0.845 113 E CB 0.103 29.759 29.700 -0.073 0.000 0.766 113 E HN 0.361 nan 8.360 nan 0.000 0.507 114 K N -0.101 120.191 120.400 -0.180 0.000 2.365 114 K HA -0.044 4.258 4.320 -0.029 0.000 0.199 114 K C -0.062 176.403 176.600 -0.226 0.000 1.045 114 K CA 0.458 56.592 56.287 -0.255 0.000 0.962 114 K CB 0.120 32.387 32.500 -0.388 0.000 0.759 114 K HN 0.052 nan 8.250 nan 0.000 0.469 115 Y N 1.304 121.615 120.300 0.018 0.000 2.301 115 Y HA 0.150 4.681 4.550 -0.031 0.000 0.325 115 Y C 0.499 176.385 175.900 -0.023 0.000 1.203 115 Y CA -1.030 57.083 58.100 0.021 0.000 1.255 115 Y CB 0.723 39.225 38.460 0.070 0.000 1.232 115 Y HN -0.122 nan 8.280 nan 0.000 0.501 116 E N 1.108 121.398 120.200 0.151 0.000 2.171 116 E HA 0.268 4.600 4.350 -0.029 0.000 0.271 116 E C 0.790 177.371 176.600 -0.030 0.000 0.916 116 E CA -0.244 56.163 56.400 0.012 0.000 0.774 116 E CB 1.766 31.437 29.700 -0.049 0.000 1.128 116 E HN 0.904 nan 8.360 nan 0.000 0.403 117 G N 3.718 112.475 108.800 -0.072 0.000 2.440 117 G HA2 -0.307 3.636 3.960 -0.029 0.000 0.218 117 G HA3 -0.307 3.636 3.960 -0.029 0.000 0.218 117 G C 1.165 175.962 174.900 -0.173 0.000 1.154 117 G CA 0.846 45.893 45.100 -0.089 0.000 0.767 117 G HN 0.572 nan 8.290 nan 0.000 0.552 118 Q N -0.689 118.893 119.800 -0.364 0.000 2.046 118 Q HA -0.126 4.196 4.340 -0.029 0.000 0.200 118 Q C 2.599 178.327 176.000 -0.453 0.000 0.975 118 Q CA 1.452 56.896 55.803 -0.598 0.000 0.836 118 Q CB -0.220 27.684 28.738 -1.389 0.000 0.896 118 Q HN 0.458 nan 8.270 nan 0.000 0.428 119 Q N 0.951 120.501 119.800 -0.417 0.000 2.124 119 Q HA -0.162 4.160 4.340 -0.029 0.000 0.202 119 Q C 1.842 177.895 176.000 0.089 0.000 0.977 119 Q CA 1.013 56.837 55.803 0.034 0.000 0.850 119 Q CB -0.231 28.571 28.738 0.107 0.000 0.901 119 Q HN 0.323 nan 8.270 nan 0.000 0.429 120 L N -0.364 120.867 121.223 0.013 0.000 2.046 120 L HA -0.091 4.231 4.340 -0.029 0.000 0.208 120 L C 2.000 178.873 176.870 0.006 0.000 1.077 120 L CA 1.591 56.418 54.840 -0.021 0.000 0.747 120 L CB -0.851 41.130 42.059 -0.130 0.000 0.896 120 L HN 0.440 nan 8.230 nan 0.000 0.432 121 L N 0.023 121.262 121.223 0.026 0.000 2.017 121 L HA -0.101 4.221 4.340 -0.029 0.000 0.208 121 L C 2.517 179.518 176.870 0.218 0.000 1.073 121 L CA 2.166 57.068 54.840 0.103 0.000 0.745 121 L CB -1.194 40.924 42.059 0.099 0.000 0.894 121 L HN 0.282 nan 8.230 nan 0.000 0.432 122 A N -0.678 122.275 122.820 0.222 0.000 1.883 122 A HA -0.237 4.065 4.320 -0.029 0.000 0.217 122 A C 2.006 179.672 177.584 0.135 0.000 1.186 122 A CA 2.026 54.213 52.037 0.250 0.000 0.624 122 A CB -0.938 18.236 19.000 0.289 0.000 0.822 122 A HN 0.558 nan 8.150 nan 0.000 0.444 123 D N -0.027 120.428 120.400 0.091 0.000 2.117 123 D HA -0.087 4.535 4.640 -0.029 0.000 0.198 123 D C 1.967 178.289 176.300 0.037 0.000 0.982 123 D CA 0.992 55.019 54.000 0.044 0.000 0.828 123 D CB -0.388 40.453 40.800 0.068 0.000 0.967 123 D HN 0.443 nan 8.370 nan 0.000 0.464 124 L N 0.267 121.514 121.223 0.041 0.000 2.083 124 L HA -0.135 4.187 4.340 -0.029 0.000 0.209 124 L C 2.487 179.368 176.870 0.018 0.000 1.083 124 L CA 0.584 55.436 54.840 0.019 0.000 0.752 124 L CB -0.281 41.779 42.059 0.002 0.000 0.899 124 L HN -0.046 nan 8.230 nan 0.000 0.433 125 V N -0.406 119.538 119.914 0.049 0.000 2.307 125 V HA -0.282 3.820 4.120 -0.029 0.000 0.245 125 V C 2.375 178.444 176.094 -0.043 0.000 1.045 125 V CA 1.894 64.187 62.300 -0.013 0.000 1.024 125 V CB -0.329 31.471 31.823 -0.037 0.000 0.651 125 V HN 0.381 nan 8.190 nan 0.000 0.449 126 M N 0.111 119.705 119.600 -0.009 0.000 2.254 126 M HA -0.061 4.402 4.480 -0.029 0.000 0.265 126 M C 1.674 177.953 176.300 -0.034 0.000 1.066 126 M CA 1.255 56.530 55.300 -0.043 0.000 1.123 126 M CB -0.357 32.194 32.600 -0.081 0.000 1.388 126 M HN 0.330 nan 8.290 nan 0.000 0.425 127 N N -0.063 118.627 118.700 -0.017 0.000 2.422 127 N HA 0.032 4.755 4.740 -0.029 0.000 0.181 127 N C 0.474 175.981 175.510 -0.005 0.000 1.080 127 N CA 0.189 53.236 53.050 -0.006 0.000 0.893 127 N CB 0.104 38.596 38.487 0.009 0.000 0.973 127 N HN 0.102 nan 8.380 nan 0.000 0.456 128 S N 0.491 116.183 115.700 -0.013 0.000 2.562 128 S HA 0.230 4.683 4.470 -0.029 0.000 0.281 128 S C 1.462 176.053 174.600 -0.016 0.000 1.333 128 S CA 0.363 58.554 58.200 -0.014 0.000 1.052 128 S CB 1.038 64.223 63.200 -0.024 0.000 0.884 128 S HN 0.451 nan 8.310 nan 0.000 0.506 129 E N 3.462 123.656 120.200 -0.010 0.000 2.072 129 E HA 0.017 4.349 4.350 -0.029 0.000 0.190 129 E C 0.649 177.239 176.600 -0.016 0.000 0.982 129 E CA 1.024 57.418 56.400 -0.010 0.000 0.803 129 E CB -0.326 29.372 29.700 -0.004 0.000 0.755 129 E HN 0.780 nan 8.360 nan 0.000 0.453 130 E N 0.148 120.338 120.200 -0.018 0.000 2.227 130 E HA 0.373 4.706 4.350 -0.029 0.000 0.268 130 E C -0.549 176.030 176.600 -0.034 0.000 0.990 130 E CA -0.642 55.744 56.400 -0.023 0.000 0.856 130 E CB 1.468 31.157 29.700 -0.019 0.000 1.159 130 E HN 0.283 nan 8.360 nan 0.000 0.401 131 K N 0.346 120.722 120.400 -0.041 0.000 2.380 131 K HA 0.194 4.497 4.320 -0.029 0.000 0.267 131 K C -0.252 176.315 176.600 -0.056 0.000 0.990 131 K CA -0.105 56.148 56.287 -0.057 0.000 0.946 131 K CB 0.539 33.004 32.500 -0.058 0.000 0.937 131 K HN 0.151 nan 8.250 nan 0.000 0.491 132 V N 1.861 121.730 119.914 -0.074 0.000 2.513 132 V HA 0.155 4.258 4.120 -0.029 0.000 0.299 132 V C -0.100 175.959 176.094 -0.057 0.000 1.035 132 V CA -0.792 61.471 62.300 -0.062 0.000 0.889 132 V CB 1.930 33.714 31.823 -0.065 0.000 0.988 132 V HN 0.745 nan 8.190 nan 0.000 0.440 133 T N 6.025 120.560 114.554 -0.032 0.000 2.771 133 T HA 0.574 4.907 4.350 -0.029 0.000 0.291 133 T C -0.096 174.603 174.700 -0.001 0.000 0.954 133 T CA 0.026 62.120 62.100 -0.009 0.000 1.045 133 T CB 0.364 69.238 68.868 0.010 0.000 0.917 133 T HN 0.385 nan 8.240 nan 0.000 0.484 134 I N 2.552 123.132 120.570 0.016 0.000 2.315 134 I HA 0.296 4.449 4.170 -0.029 0.000 0.291 134 I C 0.375 176.520 176.117 0.046 0.000 1.006 134 I CA -0.625 60.696 61.300 0.035 0.000 1.265 134 I CB 0.974 39.015 38.000 0.068 0.000 1.387 134 I HN 0.581 nan 8.210 nan 0.000 0.475 135 C N 8.111 127.432 119.300 0.035 0.000 2.239 135 C HA 0.561 5.003 4.460 -0.029 0.000 0.325 135 C C 0.126 175.139 174.990 0.038 0.000 1.231 135 C CA -0.306 58.736 59.018 0.040 0.000 1.652 135 C CB -0.336 27.416 27.740 0.020 0.000 2.284 135 C HN 0.573 nan 8.230 nan 0.000 0.499 136 V N 7.163 127.106 119.914 0.048 0.000 2.347 136 V HA 0.405 4.507 4.120 -0.029 0.000 0.280 136 V C 1.112 177.230 176.094 0.041 0.000 1.021 136 V CA 0.101 62.426 62.300 0.041 0.000 0.847 136 V CB 1.295 33.144 31.823 0.043 0.000 0.990 136 V HN 0.960 nan 8.190 nan 0.000 0.444 137 T N 0.336 114.903 114.554 0.021 0.000 3.040 137 T HA 0.368 4.700 4.350 -0.029 0.000 0.266 137 T C 0.730 175.412 174.700 -0.030 0.000 1.005 137 T CA 0.421 62.526 62.100 0.008 0.000 0.906 137 T CB 0.669 69.530 68.868 -0.012 0.000 1.082 137 T HN 0.721 nan 8.240 nan 0.000 0.531 138 G N 1.688 110.458 108.800 -0.050 0.000 2.971 138 G HA2 0.707 4.649 3.960 -0.029 0.000 0.235 138 G HA3 0.707 4.649 3.960 -0.029 0.000 0.235 138 G C -2.963 171.919 174.900 -0.030 0.000 1.351 138 G CA -1.976 43.058 45.100 -0.110 0.000 1.039 138 G HN 0.077 nan 8.290 nan 0.000 0.563 139 P HA 0.196 nan 4.420 nan 0.000 0.271 139 P C 0.404 177.759 177.300 0.092 0.000 1.233 139 P CA -0.201 62.952 63.100 0.089 0.000 0.789 139 P CB 0.748 32.543 31.700 0.158 0.000 0.951 140 L N 0.414 121.724 121.223 0.146 0.000 2.627 140 L HA 0.011 4.333 4.340 -0.029 0.000 0.232 140 L C 1.726 178.667 176.870 0.118 0.000 1.150 140 L CA 0.466 55.363 54.840 0.095 0.000 0.917 140 L CB -0.571 41.517 42.059 0.048 0.000 1.104 140 L HN 0.340 nan 8.230 nan 0.000 0.445 141 S N 0.401 116.207 115.700 0.176 0.000 2.383 141 S HA -0.194 4.258 4.470 -0.029 0.000 0.229 141 S C 1.557 176.251 174.600 0.156 0.000 1.030 141 S CA 1.944 60.262 58.200 0.197 0.000 1.002 141 S CB -0.304 63.075 63.200 0.299 0.000 0.829 141 S HN 0.634 nan 8.310 nan 0.000 0.467 142 N N 0.779 119.537 118.700 0.098 0.000 2.207 142 N HA 0.012 4.735 4.740 -0.029 0.000 0.182 142 N C 1.594 177.162 175.510 0.097 0.000 1.020 142 N CA 0.856 53.944 53.050 0.063 0.000 0.858 142 N CB -0.266 38.215 38.487 -0.009 0.000 0.991 142 N HN 0.111 nan 8.380 nan 0.000 0.427 143 V N 1.433 121.399 119.914 0.087 0.000 2.343 143 V HA -0.216 3.886 4.120 -0.029 0.000 0.247 143 V C 2.412 178.534 176.094 0.046 0.000 1.051 143 V CA 1.937 64.292 62.300 0.092 0.000 1.036 143 V CB -1.000 30.902 31.823 0.131 0.000 0.654 143 V HN 0.365 nan 8.190 nan 0.000 0.451 144 A N -0.921 121.945 122.820 0.077 0.000 1.902 144 A HA -0.289 4.013 4.320 -0.029 0.000 0.217 144 A C 1.970 179.592 177.584 0.064 0.000 1.181 144 A CA 1.950 54.026 52.037 0.064 0.000 0.623 144 A CB -0.952 18.097 19.000 0.082 0.000 0.818 144 A HN 0.739 nan 8.150 nan 0.000 0.443 145 W N 0.144 121.394 121.300 -0.083 0.000 2.338 145 W HA -0.257 4.386 4.660 -0.028 0.000 0.304 145 W C 2.282 178.696 176.519 -0.175 0.000 1.212 145 W CA 2.024 59.309 57.345 -0.100 0.000 1.264 145 W CB -0.488 28.932 29.460 -0.066 0.000 1.142 145 W HN 0.368 nan 8.180 nan 0.000 0.512 146 C N 0.068 119.386 119.300 0.029 0.000 2.446 146 C HA -0.170 4.273 4.460 -0.029 0.000 0.277 146 C C 2.664 177.404 174.990 -0.418 0.000 1.275 146 C CA 1.176 59.962 59.018 -0.387 0.000 1.727 146 C CB -1.450 25.479 27.740 -1.351 0.000 2.010 146 C HN 0.357 nan 8.230 nan 0.000 0.486 147 I N 1.112 121.522 120.570 -0.266 0.000 2.179 147 I HA -0.202 3.950 4.170 -0.029 0.000 0.242 147 I C 2.155 178.208 176.117 -0.105 0.000 1.088 147 I CA 1.596 62.871 61.300 -0.042 0.000 1.357 147 I CB -0.583 37.441 38.000 0.040 0.000 1.051 147 I HN 0.310 nan 8.210 nan 0.000 0.409 148 D N 0.721 121.011 120.400 -0.183 0.000 2.144 148 D HA -0.211 4.411 4.640 -0.029 0.000 0.199 148 D C 2.090 178.176 176.300 -0.357 0.000 0.984 148 D CA 1.300 55.161 54.000 -0.232 0.000 0.834 148 D CB -0.136 40.523 40.800 -0.235 0.000 0.955 148 D HN 0.311 nan 8.370 nan 0.000 0.465 149 K N -0.937 119.117 120.400 -0.577 0.000 2.098 149 K HA -0.075 4.227 4.320 -0.029 0.000 0.203 149 K C 1.201 177.364 176.600 -0.727 0.000 1.051 149 K CA 0.804 56.594 56.287 -0.830 0.000 0.957 149 K CB 0.170 31.827 32.500 -1.405 0.000 0.738 149 K HN 0.119 nan 8.250 nan 0.000 0.447 150 Y N -0.594 119.587 120.300 -0.197 0.000 2.430 150 Y HA 0.275 4.808 4.550 -0.029 0.000 0.254 150 Y C 1.280 177.187 175.900 0.012 0.000 1.088 150 Y CA 0.090 58.155 58.100 -0.058 0.000 1.267 150 Y CB 0.665 39.136 38.460 0.019 0.000 1.204 150 Y HN 0.291 nan 8.280 nan 0.000 0.515 151 G N 1.821 110.696 108.800 0.125 0.000 2.651 151 G HA2 -0.443 3.500 3.960 -0.029 0.000 0.315 151 G HA3 -0.443 3.500 3.960 -0.029 0.000 0.315 151 G C 1.408 176.413 174.900 0.175 0.000 1.258 151 G CA 0.948 46.117 45.100 0.114 0.000 1.002 151 G HN 0.366 nan 8.290 nan 0.000 0.551 152 E N 1.443 121.711 120.200 0.112 0.000 2.265 152 E HA -0.112 4.220 4.350 -0.029 0.000 0.196 152 E C 2.172 178.830 176.600 0.096 0.000 0.996 152 E CA 1.872 58.326 56.400 0.089 0.000 0.832 152 E CB -0.408 29.322 29.700 0.051 0.000 0.756 152 E HN 0.748 nan 8.360 nan 0.000 0.491 153 K N -0.379 120.101 120.400 0.132 0.000 2.147 153 K HA -0.095 4.208 4.320 -0.029 0.000 0.205 153 K C 1.936 178.609 176.600 0.122 0.000 1.049 153 K CA 1.549 57.905 56.287 0.114 0.000 0.936 153 K CB -0.262 32.324 32.500 0.144 0.000 0.722 153 K HN 0.155 nan 8.250 nan 0.000 0.446 154 F N 1.321 121.296 119.950 0.042 0.000 2.188 154 F HA -0.128 4.381 4.527 -0.030 0.000 0.289 154 F C 2.489 178.304 175.800 0.024 0.000 1.082 154 F CA 1.499 59.514 58.000 0.024 0.000 1.282 154 F CB -0.623 38.434 39.000 0.095 0.000 1.060 154 F HN -0.025 nan 8.300 nan 0.000 0.493 155 T N -1.543 113.037 114.554 0.042 0.000 2.833 155 T HA -0.168 4.165 4.350 -0.029 0.000 0.269 155 T C 2.170 176.794 174.700 -0.126 0.000 1.054 155 T CA 1.346 63.393 62.100 -0.088 0.000 1.135 155 T CB -1.234 67.676 68.868 0.071 0.000 0.869 155 T HN 0.386 nan 8.240 nan 0.000 0.466 156 S N 1.171 116.829 115.700 -0.070 0.000 2.469 156 S HA 0.024 4.476 4.470 -0.029 0.000 0.238 156 S C 1.851 176.392 174.600 -0.099 0.000 0.998 156 S CA 0.330 58.493 58.200 -0.061 0.000 0.957 156 S CB -0.335 62.850 63.200 -0.026 0.000 0.764 156 S HN 0.315 nan 8.310 nan 0.000 0.514 157 K N 1.036 121.336 120.400 -0.167 0.000 2.374 157 K HA 0.344 4.647 4.320 -0.029 0.000 0.196 157 K C -0.240 176.226 176.600 -0.223 0.000 1.023 157 K CA 0.016 56.198 56.287 -0.176 0.000 1.103 157 K CB 0.514 32.910 32.500 -0.173 0.000 0.848 157 K HN 0.307 nan 8.250 nan 0.000 0.528 158 V N 2.185 121.933 119.914 -0.276 0.000 2.406 158 V HA 0.033 4.135 4.120 -0.029 0.000 0.272 158 V C 1.567 177.589 176.094 -0.121 0.000 1.043 158 V CA -0.141 62.016 62.300 -0.239 0.000 0.915 158 V CB 1.488 33.130 31.823 -0.302 0.000 0.988 158 V HN 0.156 nan 8.190 nan 0.000 0.466 159 E N 4.561 124.711 120.200 -0.084 0.000 2.017 159 E HA -0.125 4.207 4.350 -0.029 0.000 0.193 159 E C 0.662 177.247 176.600 -0.024 0.000 0.997 159 E CA 1.759 58.130 56.400 -0.047 0.000 0.804 159 E CB 0.263 29.942 29.700 -0.034 0.000 0.757 159 E HN 0.895 nan 8.360 nan 0.000 0.448 160 E N -2.428 117.767 120.200 -0.008 0.000 2.401 160 E HA 0.342 4.674 4.350 -0.029 0.000 0.280 160 E C -1.463 175.159 176.600 0.038 0.000 1.039 160 E CA -0.838 55.578 56.400 0.026 0.000 0.814 160 E CB 0.655 30.391 29.700 0.060 0.000 1.275 160 E HN 0.018 nan 8.360 nan 0.000 0.448 161 C N 2.083 121.416 119.300 0.055 0.000 2.251 161 C HA 0.460 4.902 4.460 -0.029 0.000 0.323 161 C C -0.215 174.830 174.990 0.092 0.000 1.241 161 C CA -0.366 58.688 59.018 0.060 0.000 1.601 161 C CB 0.146 27.909 27.740 0.038 0.000 2.251 161 C HN 0.437 nan 8.230 nan 0.000 0.488 162 V N 6.743 126.724 119.914 0.112 0.000 2.333 162 V HA 0.429 4.532 4.120 -0.029 0.000 0.274 162 V C 0.043 176.220 176.094 0.139 0.000 1.028 162 V CA -0.024 62.370 62.300 0.157 0.000 0.851 162 V CB 0.740 32.686 31.823 0.204 0.000 1.000 162 V HN 0.690 nan 8.190 nan 0.000 0.456 163 I N 5.447 126.122 120.570 0.175 0.000 2.433 163 I HA 0.432 4.585 4.170 -0.029 0.000 0.292 163 I C -0.067 176.185 176.117 0.224 0.000 1.001 163 I CA -0.461 60.933 61.300 0.157 0.000 1.119 163 I CB 1.833 39.909 38.000 0.127 0.000 1.289 163 I HN 0.445 nan 8.210 nan 0.000 0.438 164 M N 5.841 125.545 119.600 0.174 0.000 2.084 164 M HA 0.631 5.093 4.480 -0.029 0.000 0.351 164 M C -0.265 176.146 176.300 0.186 0.000 1.240 164 M CA 0.034 55.452 55.300 0.198 0.000 1.083 164 M CB 0.038 32.726 32.600 0.147 0.000 1.593 164 M HN 0.825 nan 8.290 nan 0.000 0.463 165 G N 2.349 111.275 108.800 0.210 0.000 2.361 165 G HA2 0.518 4.461 3.960 -0.029 0.000 0.299 165 G HA3 0.518 4.461 3.960 -0.029 0.000 0.299 165 G C -0.670 174.327 174.900 0.162 0.000 1.544 165 G CA 0.287 45.502 45.100 0.193 0.000 0.860 165 G HN 1.214 nan 8.290 nan 0.000 0.610 166 G N -1.061 107.796 108.800 0.095 0.000 2.796 166 G HA2 0.538 4.480 3.960 -0.029 0.000 0.571 166 G HA3 0.538 4.480 3.960 -0.029 0.000 0.571 166 G C -0.036 174.851 174.900 -0.022 0.000 1.370 166 G CA 0.695 45.797 45.100 0.003 0.000 0.856 166 G HN 2.719 nan 8.290 nan 0.000 0.538 167 A N -1.268 121.512 122.820 -0.067 0.000 2.500 167 A HA 0.792 5.094 4.320 -0.029 0.000 0.288 167 A C 0.417 177.950 177.584 -0.085 0.000 1.045 167 A CA 0.570 52.571 52.037 -0.060 0.000 0.830 167 A CB 1.318 20.286 19.000 -0.054 0.000 1.337 167 A HN 1.885 nan 8.150 nan 0.000 0.400 168 V N 1.112 120.976 119.914 -0.084 0.000 2.602 168 V HA 0.125 4.227 4.120 -0.029 0.000 0.235 168 V C 0.791 176.839 176.094 -0.077 0.000 1.087 168 V CA 1.328 63.568 62.300 -0.101 0.000 1.117 168 V CB -0.084 31.671 31.823 -0.113 0.000 0.820 168 V HN 0.755 nan 8.190 nan 0.000 0.490 169 D N 0.574 120.938 120.400 -0.061 0.000 2.593 169 D HA 0.328 4.950 4.640 -0.029 0.000 0.241 169 D C -0.098 176.184 176.300 -0.029 0.000 1.257 169 D CA 0.492 54.465 54.000 -0.046 0.000 0.828 169 D CB 1.264 42.037 40.800 -0.046 0.000 1.049 169 D HN 0.420 nan 8.370 nan 0.000 0.490 170 V N -2.916 116.983 119.914 -0.025 0.000 3.160 170 V HA 0.625 4.727 4.120 -0.029 0.000 0.310 170 V C -0.080 176.016 176.094 0.004 0.000 1.181 170 V CA -1.251 61.047 62.300 -0.004 0.000 1.047 170 V CB 2.498 34.322 31.823 0.002 0.000 1.068 170 V HN -0.275 nan 8.190 nan 0.000 0.441 171 R N 0.998 121.521 120.500 0.037 0.000 2.784 171 R HA 0.452 4.774 4.340 -0.029 0.000 0.266 171 R C 0.780 177.101 176.300 0.035 0.000 1.044 171 R CA 0.575 56.714 56.100 0.065 0.000 1.151 171 R CB 0.295 30.686 30.300 0.151 0.000 1.037 171 R HN 1.198 nan 8.270 nan 0.000 0.478 172 G N 0.355 109.142 108.800 -0.023 0.000 2.494 172 G HA2 0.044 3.986 3.960 -0.029 0.000 0.270 172 G HA3 0.044 3.986 3.960 -0.029 0.000 0.270 172 G C 0.379 175.119 174.900 -0.267 0.000 1.423 172 G CA -0.145 44.865 45.100 -0.150 0.000 1.055 172 G HN 0.698 nan 8.290 nan 0.000 0.536 173 N N -2.387 116.026 118.700 -0.478 0.000 2.167 173 N HA 0.051 4.774 4.740 -0.029 0.000 0.234 173 N C -0.576 174.443 175.510 -0.819 0.000 1.312 173 N CA -0.224 52.446 53.050 -0.632 0.000 0.861 173 N CB 0.641 39.127 38.487 -0.003 0.000 1.217 173 N HN 0.176 nan 8.380 nan 0.000 0.504 174 V N 2.015 121.313 119.914 -1.026 0.000 2.322 174 V HA 0.381 4.484 4.120 -0.029 0.000 0.258 174 V C -1.030 174.590 176.094 -0.791 0.000 1.074 174 V CA -0.312 61.353 62.300 -1.059 0.000 0.909 174 V CB -0.937 29.964 31.823 -1.537 0.000 1.090 174 V HN 0.054 nan 8.190 nan 0.000 0.486 175 F N 5.999 125.912 119.950 -0.060 0.000 2.359 175 F HA 0.670 5.179 4.527 -0.030 0.000 0.369 175 F C -0.065 175.732 175.800 -0.005 0.000 1.084 175 F CA -0.725 57.262 58.000 -0.022 0.000 1.096 175 F CB 0.676 39.717 39.000 0.067 0.000 1.335 175 F HN 0.207 nan 8.300 nan 0.000 0.457 176 L N 3.308 124.571 121.223 0.066 0.000 2.327 176 L HA 0.520 4.842 4.340 -0.029 0.000 0.258 176 L C -1.582 175.310 176.870 0.036 0.000 1.024 176 L CA -2.090 52.776 54.840 0.042 0.000 0.825 176 L CB 2.213 44.252 42.059 -0.033 0.000 1.386 176 L HN 0.095 nan 8.230 nan 0.000 0.417 177 P HA -0.159 nan 4.420 nan 0.000 0.218 177 P C 1.109 178.419 177.300 0.016 0.000 1.146 177 P CA 1.167 64.285 63.100 0.030 0.000 0.813 177 P CB 0.191 31.909 31.700 0.030 0.000 0.778 178 S N -2.848 112.856 115.700 0.007 0.000 2.575 178 S HA 0.088 4.541 4.470 -0.029 0.000 0.215 178 S C 0.826 175.415 174.600 -0.020 0.000 0.966 178 S CA 0.083 58.284 58.200 0.001 0.000 0.911 178 S CB -1.022 62.188 63.200 0.015 0.000 0.780 178 S HN 0.235 nan 8.310 nan 0.000 0.514 179 T N -0.300 114.226 114.554 -0.046 0.000 2.930 179 T HA 0.540 4.872 4.350 -0.029 0.000 0.290 179 T C -0.186 174.491 174.700 -0.039 0.000 1.052 179 T CA -0.324 61.723 62.100 -0.088 0.000 1.017 179 T CB 1.799 70.518 68.868 -0.249 0.000 1.137 179 T HN 0.084 nan 8.240 nan 0.000 0.511 180 D N -1.041 119.332 120.400 -0.046 0.000 2.349 180 D HA 0.239 4.862 4.640 -0.029 0.000 0.214 180 D C 1.557 177.882 176.300 0.041 0.000 1.063 180 D CA 0.314 54.314 54.000 -0.000 0.000 0.847 180 D CB -0.539 40.254 40.800 -0.011 0.000 0.933 180 D HN 1.261 nan 8.370 nan 0.000 0.513 181 G N 0.342 109.148 108.800 0.011 0.000 2.143 181 G HA2 -0.341 3.601 3.960 -0.029 0.000 0.249 181 G HA3 -0.341 3.601 3.960 -0.029 0.000 0.249 181 G C 1.068 175.946 174.900 -0.036 0.000 0.981 181 G CA 0.920 46.070 45.100 0.083 0.000 0.665 181 G HN 0.594 nan 8.290 nan 0.000 0.528 182 T N -2.671 111.827 114.554 -0.093 0.000 3.067 182 T HA 0.640 4.973 4.350 -0.029 0.000 0.257 182 T C 1.274 175.884 174.700 -0.150 0.000 1.105 182 T CA 1.479 63.525 62.100 -0.090 0.000 1.104 182 T CB 0.470 69.298 68.868 -0.066 0.000 0.925 182 T HN 1.615 nan 8.240 nan 0.000 0.498 183 A N 1.152 123.827 122.820 -0.243 0.000 2.295 183 A HA 0.637 4.940 4.320 -0.029 0.000 0.318 183 A C 0.095 177.481 177.584 -0.330 0.000 1.134 183 A CA -0.745 51.140 52.037 -0.254 0.000 0.827 183 A CB 0.842 19.681 19.000 -0.269 0.000 1.136 183 A HN 0.305 nan 8.150 nan 0.000 0.493 184 E N 0.862 120.937 120.200 -0.209 0.000 2.222 184 E HA 0.165 4.497 4.350 -0.029 0.000 0.272 184 E C -0.084 176.449 176.600 -0.112 0.000 0.982 184 E CA -0.655 55.650 56.400 -0.160 0.000 0.842 184 E CB 0.869 30.540 29.700 -0.047 0.000 1.144 184 E HN 0.733 nan 8.360 nan 0.000 0.397 185 W N 2.869 124.120 121.300 -0.081 0.000 2.338 185 W HA -0.178 4.465 4.660 -0.028 0.000 0.304 185 W C 1.796 178.325 176.519 0.017 0.000 1.212 185 W CA 1.071 58.366 57.345 -0.084 0.000 1.264 185 W CB -0.023 29.399 29.460 -0.064 0.000 1.142 185 W HN 0.565 nan 8.180 nan 0.000 0.512 186 N N -0.061 118.861 118.700 0.370 0.000 2.166 186 N HA -0.171 4.552 4.740 -0.029 0.000 0.186 186 N C 1.492 177.183 175.510 0.303 0.000 1.019 186 N CA 1.591 54.854 53.050 0.354 0.000 0.856 186 N CB -0.654 37.974 38.487 0.236 0.000 0.993 186 N HN 0.063 nan 8.380 nan 0.000 0.426 187 I N -0.292 120.415 120.570 0.229 0.000 2.233 187 I HA -0.194 3.958 4.170 -0.029 0.000 0.243 187 I C 2.046 178.266 176.117 0.172 0.000 1.093 187 I CA 0.730 62.154 61.300 0.206 0.000 1.380 187 I CB -1.405 36.689 38.000 0.157 0.000 1.067 187 I HN 0.091 nan 8.210 nan 0.000 0.413 188 Y N 0.435 120.707 120.300 -0.047 0.000 2.256 188 Y HA -0.296 4.236 4.550 -0.030 0.000 0.288 188 Y C 2.580 178.454 175.900 -0.044 0.000 1.155 188 Y CA 1.446 59.444 58.100 -0.170 0.000 1.203 188 Y CB -0.547 37.609 38.460 -0.506 0.000 0.980 188 Y HN 0.184 nan 8.280 nan 0.000 0.530 189 W N 1.221 122.471 121.300 -0.083 0.000 2.350 189 W HA -0.152 4.492 4.660 -0.027 0.000 0.289 189 W C 0.222 176.686 176.519 -0.091 0.000 1.215 189 W CA 2.148 59.453 57.345 -0.066 0.000 1.236 189 W CB 0.124 29.671 29.460 0.144 0.000 1.130 189 W HN 0.114 nan 8.180 nan 0.000 0.541 190 D N -2.715 117.779 120.400 0.156 0.000 2.584 190 D HA 0.139 4.761 4.640 -0.029 0.000 0.238 190 D C -2.133 174.205 176.300 0.064 0.000 1.302 190 D CA -1.467 52.559 54.000 0.044 0.000 0.884 190 D CB 0.754 41.679 40.800 0.209 0.000 1.456 190 D HN -0.187 nan 8.370 nan 0.000 0.528 191 P HA -0.068 nan 4.420 nan 0.000 0.215 191 P C 1.280 178.613 177.300 0.054 0.000 1.153 191 P CA 1.481 64.597 63.100 0.025 0.000 0.853 191 P CB 0.357 32.037 31.700 -0.033 0.000 0.788 192 A N -0.708 122.125 122.820 0.022 0.000 1.933 192 A HA -0.179 4.123 4.320 -0.029 0.000 0.218 192 A C 2.355 179.977 177.584 0.064 0.000 1.175 192 A CA 2.180 54.238 52.037 0.035 0.000 0.628 192 A CB -1.560 17.444 19.000 0.007 0.000 0.814 192 A HN 0.117 nan 8.150 nan 0.000 0.444 193 S N -0.233 115.513 115.700 0.077 0.000 2.368 193 S HA -0.018 4.435 4.470 -0.029 0.000 0.224 193 S C 2.318 176.980 174.600 0.104 0.000 1.029 193 S CA 1.114 59.371 58.200 0.095 0.000 0.988 193 S CB -0.455 62.822 63.200 0.127 0.000 0.838 193 S HN 0.801 nan 8.310 nan 0.000 0.462 194 A N 1.692 124.598 122.820 0.143 0.000 1.908 194 A HA -0.166 4.136 4.320 -0.029 0.000 0.218 194 A C 2.014 179.763 177.584 0.275 0.000 1.181 194 A CA 1.904 54.067 52.037 0.210 0.000 0.627 194 A CB -0.534 18.655 19.000 0.315 0.000 0.818 194 A HN 0.484 nan 8.150 nan 0.000 0.445 195 K N -0.891 119.636 120.400 0.213 0.000 2.057 195 K HA -0.147 4.156 4.320 -0.029 0.000 0.207 195 K C 2.030 178.732 176.600 0.169 0.000 1.049 195 K CA 1.901 58.313 56.287 0.208 0.000 0.931 195 K CB -0.378 32.202 32.500 0.133 0.000 0.714 195 K HN 0.439 nan 8.250 nan 0.000 0.440 196 T N 0.641 115.258 114.554 0.104 0.000 2.684 196 T HA -0.134 4.199 4.350 -0.029 0.000 0.267 196 T C 1.842 176.570 174.700 0.047 0.000 1.036 196 T CA 1.569 63.707 62.100 0.063 0.000 1.148 196 T CB -0.163 68.729 68.868 0.041 0.000 0.863 196 T HN 0.016 nan 8.240 nan 0.000 0.436 197 V N 0.473 120.395 119.914 0.015 0.000 2.307 197 V HA -0.075 4.027 4.120 -0.029 0.000 0.245 197 V C 2.089 178.121 176.094 -0.104 0.000 1.045 197 V CA 1.545 63.792 62.300 -0.088 0.000 1.024 197 V CB -0.702 30.987 31.823 -0.224 0.000 0.651 197 V HN 0.387 nan 8.190 nan 0.000 0.449 198 F N 1.225 121.228 119.950 0.087 0.000 2.407 198 F HA 0.078 4.587 4.527 -0.030 0.000 0.299 198 F C 2.207 178.046 175.800 0.066 0.000 1.097 198 F CA 1.227 59.286 58.000 0.100 0.000 1.422 198 F CB -0.758 38.321 39.000 0.130 0.000 1.067 198 F HN 0.219 nan 8.300 nan 0.000 0.539 199 G N -1.912 106.989 108.800 0.169 0.000 3.088 199 G HA2 -0.051 3.891 3.960 -0.029 0.000 0.217 199 G HA3 -0.051 3.891 3.960 -0.029 0.000 0.217 199 G C 0.037 174.843 174.900 -0.157 0.000 1.159 199 G CA -0.061 44.977 45.100 -0.103 0.000 0.760 199 G HN 0.295 nan 8.290 nan 0.000 0.550 200 C N 2.166 121.436 119.300 -0.051 0.000 2.555 200 C HA 0.400 4.842 4.460 -0.029 0.000 0.385 200 C C -0.300 174.662 174.990 -0.047 0.000 1.296 200 C CA -1.615 57.383 59.018 -0.035 0.000 1.757 200 C CB 1.038 28.787 27.740 0.014 0.000 2.445 200 C HN 0.241 nan 8.230 nan 0.000 0.571 201 P HA 0.027 nan 4.420 nan 0.000 0.218 201 P C 1.380 178.676 177.300 -0.006 0.000 1.149 201 P CA 1.481 64.551 63.100 -0.049 0.000 0.817 201 P CB 0.014 31.685 31.700 -0.048 0.000 0.785 202 G N -1.365 107.439 108.800 0.007 0.000 2.920 202 G HA2 0.092 4.035 3.960 -0.029 0.000 0.208 202 G HA3 0.092 4.035 3.960 -0.029 0.000 0.208 202 G C 0.084 174.997 174.900 0.023 0.000 1.159 202 G CA 0.037 45.148 45.100 0.018 0.000 0.784 202 G HN 0.200 nan 8.290 nan 0.000 0.535 203 L N 0.509 121.751 121.223 0.031 0.000 2.305 203 L HA 0.525 4.847 4.340 -0.029 0.000 0.284 203 L C 0.307 177.214 176.870 0.063 0.000 1.013 203 L CA -1.171 53.690 54.840 0.036 0.000 0.819 203 L CB 1.508 43.594 42.059 0.045 0.000 1.227 203 L HN 0.021 nan 8.230 nan 0.000 0.417 204 R N 4.862 125.400 120.500 0.063 0.000 2.347 204 R HA 0.454 4.776 4.340 -0.029 0.000 0.304 204 R C -0.852 175.523 176.300 0.125 0.000 1.072 204 R CA -0.210 55.959 56.100 0.115 0.000 0.980 204 R CB 0.414 30.753 30.300 0.066 0.000 0.986 204 R HN 0.668 nan 8.270 nan 0.000 0.448 205 R N 4.763 125.388 120.500 0.209 0.000 2.561 205 R HA 0.440 4.762 4.340 -0.029 0.000 0.297 205 R C -0.781 175.676 176.300 0.261 0.000 0.969 205 R CA -0.865 55.347 56.100 0.186 0.000 0.879 205 R CB 1.730 32.123 30.300 0.156 0.000 1.178 205 R HN 0.457 nan 8.270 nan 0.000 0.445 206 I N 3.497 124.177 120.570 0.184 0.000 2.377 206 I HA 0.367 4.519 4.170 -0.029 0.000 0.293 206 I C -0.112 176.083 176.117 0.130 0.000 0.987 206 I CA -0.528 60.846 61.300 0.124 0.000 1.185 206 I CB 1.614 39.628 38.000 0.022 0.000 1.341 206 I HN 0.649 nan 8.210 nan 0.000 0.455 207 M N 6.495 126.130 119.600 0.059 0.000 2.085 207 M HA 0.424 4.887 4.480 -0.029 0.000 0.309 207 M C -1.692 174.562 176.300 -0.077 0.000 0.947 207 M CA -0.539 54.833 55.300 0.120 0.000 0.918 207 M CB 1.120 33.831 32.600 0.184 0.000 1.504 207 M HN 0.318 nan 8.290 nan 0.000 0.420 208 F N 3.713 123.675 119.950 0.020 0.000 2.451 208 F HA 0.256 4.767 4.527 -0.027 0.000 0.356 208 F C 0.946 176.775 175.800 0.048 0.000 1.178 208 F CA -0.154 57.849 58.000 0.006 0.000 1.210 208 F CB 0.400 39.399 39.000 -0.002 0.000 1.504 208 F HN 0.547 nan 8.300 nan 0.000 0.598 209 S N 1.774 117.516 115.700 0.071 0.000 2.661 209 S HA 0.346 4.799 4.470 -0.029 0.000 0.265 209 S C 1.296 175.939 174.600 0.072 0.000 1.225 209 S CA -0.823 57.414 58.200 0.063 0.000 0.986 209 S CB 0.834 64.025 63.200 -0.015 0.000 1.008 209 S HN 0.558 nan 8.310 nan 0.000 0.565 210 L N 0.333 121.587 121.223 0.053 0.000 2.265 210 L HA -0.123 4.199 4.340 -0.029 0.000 0.215 210 L C 1.800 178.668 176.870 -0.004 0.000 1.117 210 L CA 1.232 56.097 54.840 0.040 0.000 0.782 210 L CB -1.090 40.982 42.059 0.023 0.000 0.914 210 L HN 0.666 nan 8.230 nan 0.000 0.441 211 D N -0.134 120.256 120.400 -0.016 0.000 2.158 211 D HA -0.202 4.420 4.640 -0.029 0.000 0.197 211 D C 2.307 178.590 176.300 -0.029 0.000 0.995 211 D CA 1.821 55.803 54.000 -0.031 0.000 0.846 211 D CB -0.036 40.733 40.800 -0.052 0.000 0.941 211 D HN 0.412 nan 8.370 nan 0.000 0.456 212 S N -0.880 114.805 115.700 -0.024 0.000 2.427 212 S HA -0.087 4.365 4.470 -0.029 0.000 0.224 212 S C 2.096 176.717 174.600 0.034 0.000 1.047 212 S CA 1.032 59.229 58.200 -0.005 0.000 0.953 212 S CB -0.827 62.343 63.200 -0.050 0.000 0.824 212 S HN 0.344 nan 8.310 nan 0.000 0.502 213 T N 0.933 115.520 114.554 0.056 0.000 2.833 213 T HA -0.044 4.288 4.350 -0.029 0.000 0.269 213 T C 1.604 176.220 174.700 -0.141 0.000 1.054 213 T CA 1.399 63.496 62.100 -0.005 0.000 1.135 213 T CB -0.831 68.094 68.868 0.095 0.000 0.869 213 T HN 0.272 nan 8.240 nan 0.000 0.466 214 N N 1.907 120.509 118.700 -0.163 0.000 2.272 214 N HA -0.066 4.656 4.740 -0.029 0.000 0.185 214 N C 1.954 177.501 175.510 0.062 0.000 1.014 214 N CA 1.779 54.733 53.050 -0.161 0.000 0.870 214 N CB -0.606 37.832 38.487 -0.081 0.000 0.975 214 N HN 0.842 nan 8.380 nan 0.000 0.433 215 T N -3.262 111.310 114.554 0.030 0.000 3.107 215 T HA 0.189 4.522 4.350 -0.029 0.000 0.249 215 T C 0.463 175.184 174.700 0.035 0.000 1.096 215 T CA -0.119 62.006 62.100 0.041 0.000 1.012 215 T CB -0.055 68.828 68.868 0.025 0.000 0.977 215 T HN -0.184 nan 8.240 nan 0.000 0.527 216 V N 4.288 124.221 119.914 0.031 0.000 2.260 216 V HA 0.385 4.487 4.120 -0.029 0.000 0.263 216 V C -2.404 173.668 176.094 -0.037 0.000 1.036 216 V CA -2.104 60.191 62.300 -0.008 0.000 0.874 216 V CB 0.601 32.393 31.823 -0.052 0.000 1.116 216 V HN 0.333 nan 8.190 nan 0.000 0.454 217 P HA 0.224 nan 4.420 nan 0.000 0.275 217 P C -0.415 176.716 177.300 -0.282 0.000 1.228 217 P CA -0.056 62.920 63.100 -0.207 0.000 0.786 217 P CB 1.852 33.443 31.700 -0.182 0.000 0.927 218 V N 4.640 124.314 119.914 -0.399 0.000 2.334 218 V HA 0.254 4.357 4.120 -0.029 0.000 0.267 218 V C 1.033 176.967 176.094 -0.266 0.000 1.040 218 V CA -0.273 61.772 62.300 -0.425 0.000 0.866 218 V CB -0.169 31.251 31.823 -0.672 0.000 1.019 218 V HN 0.468 nan 8.190 nan 0.000 0.468 219 R N 2.732 123.143 120.500 -0.149 0.000 2.598 219 R HA 0.431 4.753 4.340 -0.029 0.000 0.279 219 R C 1.126 177.428 176.300 0.003 0.000 0.984 219 R CA -0.604 55.452 56.100 -0.073 0.000 0.999 219 R CB 1.545 31.816 30.300 -0.049 0.000 1.114 219 R HN 0.628 nan 8.270 nan 0.000 0.493 220 S N 2.298 117.996 115.700 -0.003 0.000 2.365 220 S HA -0.107 4.346 4.470 -0.029 0.000 0.225 220 S C -1.030 173.595 174.600 0.041 0.000 1.039 220 S CA 1.569 59.782 58.200 0.022 0.000 1.033 220 S CB -0.723 62.483 63.200 0.009 0.000 0.887 220 S HN 0.555 nan 8.310 nan 0.000 0.447 221 P HA -0.104 nan 4.420 nan 0.000 0.217 221 P C 1.189 178.520 177.300 0.052 0.000 1.150 221 P CA 0.883 64.004 63.100 0.035 0.000 0.832 221 P CB -0.055 31.662 31.700 0.028 0.000 0.787 222 Y N 0.495 120.774 120.300 -0.036 0.000 2.145 222 Y HA -0.197 4.337 4.550 -0.025 0.000 0.286 222 Y C 2.066 178.003 175.900 0.061 0.000 1.145 222 Y CA 1.351 59.427 58.100 -0.040 0.000 1.148 222 Y CB -1.062 37.352 38.460 -0.076 0.000 0.981 222 Y HN -0.299 nan 8.280 nan 0.000 0.507 223 V N 0.896 120.854 119.914 0.074 0.000 2.332 223 V HA -0.367 3.736 4.120 -0.029 0.000 0.248 223 V C 2.193 178.383 176.094 0.160 0.000 1.055 223 V CA 2.381 64.784 62.300 0.172 0.000 1.038 223 V CB -0.809 31.115 31.823 0.167 0.000 0.651 223 V HN 0.487 nan 8.190 nan 0.000 0.450 224 Q N -0.611 119.221 119.800 0.052 0.000 2.291 224 Q HA -0.148 4.174 4.340 -0.029 0.000 0.206 224 Q C 2.407 178.391 176.000 -0.027 0.000 0.976 224 Q CA 0.937 56.758 55.803 0.031 0.000 0.875 224 Q CB -0.202 28.544 28.738 0.014 0.000 0.927 224 Q HN 0.593 nan 8.270 nan 0.000 0.450 225 R N -0.293 120.117 120.500 -0.150 0.000 2.152 225 R HA -0.111 4.211 4.340 -0.029 0.000 0.232 225 R C 1.660 177.771 176.300 -0.315 0.000 1.117 225 R CA 0.945 56.881 56.100 -0.273 0.000 0.981 225 R CB -0.176 29.860 30.300 -0.440 0.000 0.870 225 R HN 0.268 nan 8.270 nan 0.000 0.451 226 F N -0.029 119.823 119.950 -0.164 0.000 2.333 226 F HA -0.048 4.458 4.527 -0.036 0.000 0.300 226 F C 2.473 178.249 175.800 -0.040 0.000 1.083 226 F CA 1.189 59.132 58.000 -0.096 0.000 1.395 226 F CB -0.555 38.398 39.000 -0.079 0.000 1.056 226 F HN 0.121 nan 8.300 nan 0.000 0.529 227 G N -0.359 108.500 108.800 0.098 0.000 2.509 227 G HA2 -0.191 3.752 3.960 -0.029 0.000 0.218 227 G HA3 -0.191 3.752 3.960 -0.029 0.000 0.218 227 G C 1.383 176.298 174.900 0.026 0.000 1.124 227 G CA 0.434 45.568 45.100 0.056 0.000 0.776 227 G HN 0.375 nan 8.290 nan 0.000 0.547 228 E N -0.312 119.886 120.200 -0.004 0.000 2.482 228 E HA 0.030 4.363 4.350 -0.029 0.000 0.196 228 E C 1.296 177.917 176.600 0.036 0.000 1.047 228 E CA 0.282 56.678 56.400 -0.007 0.000 0.869 228 E CB 0.175 29.847 29.700 -0.046 0.000 0.836 228 E HN 0.477 nan 8.360 nan 0.000 0.520 229 Q N -0.118 119.730 119.800 0.080 0.000 2.129 229 Q HA 0.056 4.378 4.340 -0.029 0.000 0.274 229 Q C 0.741 176.861 176.000 0.200 0.000 0.854 229 Q CA 0.003 55.934 55.803 0.212 0.000 1.123 229 Q CB 0.935 29.805 28.738 0.220 0.000 1.226 229 Q HN 0.199 nan 8.270 nan 0.000 0.454 230 T N -2.113 112.487 114.554 0.077 0.000 3.113 230 T HA -0.100 4.232 4.350 -0.029 0.000 0.263 230 T C 1.356 176.036 174.700 -0.034 0.000 1.143 230 T CA 0.958 63.081 62.100 0.038 0.000 1.090 230 T CB -0.146 68.730 68.868 0.013 0.000 0.922 230 T HN 0.303 nan 8.240 nan 0.000 0.521 231 N N 0.584 119.200 118.700 -0.140 0.000 2.515 231 N HA 0.018 4.741 4.740 -0.029 0.000 0.185 231 N C -0.564 174.677 175.510 -0.450 0.000 1.109 231 N CA -0.048 52.809 53.050 -0.322 0.000 0.903 231 N CB -0.442 37.772 38.487 -0.455 0.000 0.969 231 N HN 0.413 nan 8.380 nan 0.000 0.450 232 F N 0.779 120.726 119.950 -0.006 0.000 2.411 232 F HA 0.418 4.930 4.527 -0.025 0.000 0.352 232 F C 1.579 177.375 175.800 -0.007 0.000 1.123 232 F CA -1.019 56.978 58.000 -0.005 0.000 1.044 232 F CB 1.569 40.570 39.000 0.002 0.000 1.135 232 F HN -0.279 nan 8.300 nan 0.000 0.461 233 L N 2.652 123.959 121.223 0.140 0.000 2.079 233 L HA -0.228 4.094 4.340 -0.029 0.000 0.210 233 L C 2.114 179.012 176.870 0.047 0.000 1.081 233 L CA 1.335 56.210 54.840 0.058 0.000 0.752 233 L CB -0.435 41.639 42.059 0.025 0.000 0.896 233 L HN 0.669 nan 8.230 nan 0.000 0.433 234 L N -1.174 120.093 121.223 0.072 0.000 2.201 234 L HA -0.147 4.175 4.340 -0.029 0.000 0.212 234 L C 2.559 179.443 176.870 0.023 0.000 1.105 234 L CA 0.745 55.595 54.840 0.017 0.000 0.775 234 L CB -0.391 41.675 42.059 0.010 0.000 0.913 234 L HN 0.207 nan 8.230 nan 0.000 0.440 235 S N -0.068 115.708 115.700 0.127 0.000 2.395 235 S HA 0.003 4.455 4.470 -0.029 0.000 0.225 235 S C 1.957 176.610 174.600 0.089 0.000 1.027 235 S CA 0.675 59.004 58.200 0.216 0.000 0.965 235 S CB -0.032 63.363 63.200 0.326 0.000 0.812 235 S HN 0.268 nan 8.310 nan 0.000 0.482 236 I N 1.299 121.901 120.570 0.053 0.000 2.163 236 I HA -0.204 3.949 4.170 -0.029 0.000 0.243 236 I C 2.323 178.390 176.117 -0.085 0.000 1.085 236 I CA 0.905 62.201 61.300 -0.007 0.000 1.347 236 I CB -0.341 37.655 38.000 -0.007 0.000 1.044 236 I HN 0.251 nan 8.210 nan 0.000 0.408 237 L N 0.494 121.653 121.223 -0.106 0.000 1.976 237 L HA -0.148 4.174 4.340 -0.029 0.000 0.209 237 L C 2.398 179.101 176.870 -0.278 0.000 1.071 237 L CA 1.881 56.620 54.840 -0.169 0.000 0.746 237 L CB -0.574 41.393 42.059 -0.153 0.000 0.890 237 L HN -0.032 nan 8.230 nan 0.000 0.432 238 V N 0.233 119.925 119.914 -0.371 0.000 2.358 238 V HA -0.168 3.935 4.120 -0.029 0.000 0.246 238 V C 2.616 178.200 176.094 -0.849 0.000 1.047 238 V CA 1.690 63.590 62.300 -0.667 0.000 1.035 238 V CB -1.550 29.855 31.823 -0.697 0.000 0.658 238 V HN 0.653 nan 8.190 nan 0.000 0.452 239 G N -0.489 107.854 108.800 -0.762 0.000 2.418 239 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.217 239 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.217 239 G C 1.700 176.487 174.900 -0.188 0.000 1.158 239 G CA 1.567 46.379 45.100 -0.480 0.000 0.771 239 G HN 0.462 nan 8.290 nan 0.000 0.545 240 T N 1.320 115.772 114.554 -0.170 0.000 2.708 240 T HA -0.087 4.245 4.350 -0.029 0.000 0.266 240 T C 2.545 177.190 174.700 -0.093 0.000 1.037 240 T CA 1.410 63.453 62.100 -0.096 0.000 1.146 240 T CB -0.207 68.606 68.868 -0.092 0.000 0.865 240 T HN 0.196 nan 8.240 nan 0.000 0.435 241 M N -0.818 118.669 119.600 -0.188 0.000 2.132 241 M HA -0.040 4.422 4.480 -0.029 0.000 0.263 241 M C 2.197 178.473 176.300 -0.040 0.000 1.065 241 M CA 1.625 56.825 55.300 -0.167 0.000 1.122 241 M CB -0.483 31.940 32.600 -0.295 0.000 1.365 241 M HN 0.375 nan 8.290 nan 0.000 0.411 242 W N 0.370 121.598 121.300 -0.121 0.000 2.358 242 W HA -0.170 4.476 4.660 -0.024 0.000 0.303 242 W C 2.694 179.187 176.519 -0.044 0.000 1.208 242 W CA 0.506 57.806 57.345 -0.075 0.000 1.274 242 W CB -0.239 29.164 29.460 -0.094 0.000 1.138 242 W HN 0.247 nan 8.180 nan 0.000 0.515 243 A N -0.001 122.937 122.820 0.196 0.000 1.978 243 A HA -0.226 4.076 4.320 -0.029 0.000 0.220 243 A C 1.805 179.443 177.584 0.090 0.000 1.170 243 A CA 1.779 53.884 52.037 0.113 0.000 0.636 243 A CB -0.719 18.321 19.000 0.066 0.000 0.810 243 A HN 0.330 nan 8.150 nan 0.000 0.448 244 M N -0.476 119.175 119.600 0.085 0.000 2.558 244 M HA 0.101 4.564 4.480 -0.029 0.000 0.255 244 M C 1.313 177.668 176.300 0.092 0.000 1.113 244 M CA 0.481 55.825 55.300 0.072 0.000 1.097 244 M CB 0.019 32.650 32.600 0.052 0.000 1.426 244 M HN 0.421 nan 8.290 nan 0.000 0.488 245 G N -0.561 108.322 108.800 0.137 0.000 2.557 245 G HA2 0.573 4.516 3.960 -0.029 0.000 0.302 245 G HA3 0.573 4.516 3.960 -0.029 0.000 0.302 245 G C 0.113 175.063 174.900 0.083 0.000 1.311 245 G CA -0.448 44.742 45.100 0.151 0.000 1.030 245 G HN 0.310 nan 8.290 nan 0.000 0.509 246 G N -1.455 107.379 108.800 0.057 0.000 2.582 246 G HA2 0.418 4.361 3.960 -0.029 0.000 0.232 246 G HA3 0.418 4.361 3.960 -0.029 0.000 0.232 246 G C 0.981 175.763 174.900 -0.196 0.000 1.458 246 G CA 0.280 45.359 45.100 -0.035 0.000 1.062 246 G HN 1.102 nan 8.290 nan 0.000 0.566 247 G N -1.874 106.692 108.800 -0.390 0.000 3.189 247 G HA2 0.412 4.354 3.960 -0.029 0.000 0.225 247 G HA3 0.412 4.354 3.960 -0.029 0.000 0.225 247 G C -0.411 173.903 174.900 -0.975 0.000 1.159 247 G CA 0.036 44.753 45.100 -0.637 0.000 0.763 247 G HN 0.257 nan 8.290 nan 0.000 0.549 248 Y N -1.649 118.248 120.300 -0.671 0.000 2.602 248 Y HA 0.606 5.138 4.550 -0.030 0.000 0.342 248 Y C 0.442 175.810 175.900 -0.887 0.000 1.029 248 Y CA -1.338 56.166 58.100 -0.993 0.000 1.080 248 Y CB 2.282 39.724 38.460 -1.697 0.000 1.284 248 Y HN -0.064 nan 8.280 nan 0.000 0.485 249 A N 1.085 123.645 122.820 -0.433 0.000 2.701 249 A HA 0.189 4.492 4.320 -0.029 0.000 0.297 249 A C 0.844 178.487 177.584 0.099 0.000 1.197 249 A CA -0.657 51.360 52.037 -0.033 0.000 0.963 249 A CB -0.624 18.386 19.000 0.017 0.000 1.175 249 A HN 0.929 nan 8.150 nan 0.000 0.531 250 W N 0.776 122.159 121.300 0.138 0.000 2.286 250 W HA -0.268 4.373 4.660 -0.031 0.000 0.341 250 W C 0.958 177.479 176.519 0.002 0.000 1.359 250 W CA 2.020 59.396 57.345 0.051 0.000 1.269 250 W CB -1.023 28.473 29.460 0.060 0.000 1.123 250 W HN 0.443 nan 8.180 nan 0.000 0.467 251 D N -0.429 120.174 120.400 0.338 0.000 2.183 251 D HA -0.006 4.616 4.640 -0.029 0.000 0.203 251 D C 2.244 178.586 176.300 0.069 0.000 0.969 251 D CA 1.578 55.661 54.000 0.140 0.000 0.842 251 D CB -0.761 40.093 40.800 0.089 0.000 0.957 251 D HN 0.067 nan 8.370 nan 0.000 0.484 252 A N 0.760 123.684 122.820 0.174 0.000 1.930 252 A HA -0.105 4.197 4.320 -0.029 0.000 0.217 252 A C 2.115 179.740 177.584 0.068 0.000 1.175 252 A CA 0.763 52.945 52.037 0.241 0.000 0.627 252 A CB -0.614 18.740 19.000 0.590 0.000 0.815 252 A HN 0.223 nan 8.150 nan 0.000 0.443 253 L N -0.086 120.950 121.223 -0.313 0.000 2.046 253 L HA -0.117 4.205 4.340 -0.029 0.000 0.208 253 L C 2.459 178.921 176.870 -0.681 0.000 1.077 253 L CA 2.753 57.145 54.840 -0.746 0.000 0.747 253 L CB -0.984 40.660 42.059 -0.692 0.000 0.896 253 L HN 0.378 nan 8.230 nan 0.000 0.432 254 T N -0.146 114.016 114.554 -0.653 0.000 2.684 254 T HA -0.185 4.147 4.350 -0.029 0.000 0.267 254 T C 1.901 176.398 174.700 -0.338 0.000 1.036 254 T CA 1.468 63.094 62.100 -0.790 0.000 1.148 254 T CB -0.618 68.062 68.868 -0.314 0.000 0.863 254 T HN 0.522 nan 8.240 nan 0.000 0.436 255 A N 1.411 124.149 122.820 -0.137 0.000 1.933 255 A HA 0.179 4.481 4.320 -0.029 0.000 0.218 255 A C 2.648 180.250 177.584 0.030 0.000 1.175 255 A CA 1.761 53.785 52.037 -0.021 0.000 0.628 255 A CB -1.067 17.938 19.000 0.007 0.000 0.814 255 A HN 0.511 nan 8.150 nan 0.000 0.444 256 A N -1.481 121.373 122.820 0.056 0.000 1.940 256 A HA -0.161 4.141 4.320 -0.029 0.000 0.219 256 A C 2.114 179.788 177.584 0.150 0.000 1.176 256 A CA 1.674 53.807 52.037 0.160 0.000 0.631 256 A CB -0.788 18.424 19.000 0.353 0.000 0.814 256 A HN 0.747 nan 8.150 nan 0.000 0.446 257 Y N 0.496 120.776 120.300 -0.034 0.000 2.242 257 Y HA -0.159 4.373 4.550 -0.030 0.000 0.291 257 Y C 2.287 178.236 175.900 0.082 0.000 1.137 257 Y CA 1.803 59.948 58.100 0.076 0.000 1.181 257 Y CB -0.162 38.369 38.460 0.120 0.000 0.989 257 Y HN 0.078 nan 8.280 nan 0.000 0.527 258 V N -0.945 119.060 119.914 0.152 0.000 2.332 258 V HA -0.325 3.778 4.120 -0.029 0.000 0.248 258 V C 2.281 178.369 176.094 -0.011 0.000 1.055 258 V CA 1.768 64.110 62.300 0.069 0.000 1.038 258 V CB -0.883 30.984 31.823 0.073 0.000 0.651 258 V HN 0.343 nan 8.190 nan 0.000 0.450 259 V N -0.720 119.200 119.914 0.010 0.000 2.358 259 V HA -0.082 4.021 4.120 -0.029 0.000 0.246 259 V C 0.789 176.883 176.094 -0.000 0.000 1.047 259 V CA 1.810 64.115 62.300 0.008 0.000 1.035 259 V CB -0.222 31.619 31.823 0.029 0.000 0.658 259 V HN 0.636 nan 8.190 nan 0.000 0.452 260 D N -1.542 118.859 120.400 0.003 0.000 2.764 260 D HA 0.155 4.778 4.640 -0.029 0.000 0.227 260 D C 0.756 176.985 176.300 -0.119 0.000 1.347 260 D CA -0.354 53.653 54.000 0.012 0.000 0.953 260 D CB 1.609 42.544 40.800 0.226 0.000 1.476 260 D HN 0.378 nan 8.370 nan 0.000 0.585 261 Q N 1.004 120.601 119.800 -0.338 0.000 2.437 261 Q HA -0.072 4.250 4.340 -0.029 0.000 0.210 261 Q C 1.044 176.940 176.000 -0.173 0.000 0.972 261 Q CA 0.530 55.961 55.803 -0.619 0.000 0.903 261 Q CB -0.064 28.332 28.738 -0.571 0.000 0.967 261 Q HN 0.065 nan 8.270 nan 0.000 0.486 262 K N 0.309 120.635 120.400 -0.123 0.000 2.360 262 K HA -0.051 4.252 4.320 -0.029 0.000 0.201 262 K C 1.996 178.527 176.600 -0.115 0.000 1.046 262 K CA 0.960 57.124 56.287 -0.206 0.000 0.940 262 K CB -0.720 31.475 32.500 -0.509 0.000 0.748 262 K HN 0.327 nan 8.250 nan 0.000 0.465 263 V N -0.238 119.774 119.914 0.164 0.000 2.392 263 V HA -0.064 4.039 4.120 -0.029 0.000 0.249 263 V C 1.024 177.327 176.094 0.349 0.000 1.059 263 V CA 1.627 64.156 62.300 0.382 0.000 1.051 263 V CB -0.461 31.654 31.823 0.487 0.000 0.658 263 V HN 0.621 nan 8.190 nan 0.000 0.455 264 A N -1.156 121.903 122.820 0.398 0.000 2.589 264 A HA 0.560 4.862 4.320 -0.029 0.000 0.296 264 A C -0.711 177.003 177.584 0.218 0.000 1.062 264 A CA -0.738 51.457 52.037 0.265 0.000 0.686 264 A CB 0.808 19.936 19.000 0.214 0.000 1.282 264 A HN 0.326 nan 8.150 nan 0.000 0.404 265 N N -0.734 118.022 118.700 0.094 0.000 2.424 265 N HA 0.538 5.260 4.740 -0.029 0.000 0.257 265 N C -0.320 175.203 175.510 0.022 0.000 1.250 265 N CA -0.034 53.057 53.050 0.070 0.000 0.946 265 N CB 1.507 40.016 38.487 0.037 0.000 1.175 265 N HN 0.820 nan 8.380 nan 0.000 0.477 266 V N -2.012 117.933 119.914 0.051 0.000 2.789 266 V HA 0.575 4.677 4.120 -0.029 0.000 0.311 266 V C -1.492 174.673 176.094 0.118 0.000 1.073 266 V CA -0.938 61.392 62.300 0.050 0.000 0.921 266 V CB 2.148 34.033 31.823 0.104 0.000 1.009 266 V HN 0.461 nan 8.190 nan 0.000 0.426 267 D N 4.577 125.015 120.400 0.063 0.000 2.375 267 D HA 0.511 5.133 4.640 -0.029 0.000 0.247 267 D C -2.857 173.406 176.300 -0.062 0.000 1.061 267 D CA -1.330 52.688 54.000 0.031 0.000 0.834 267 D CB 2.556 43.341 40.800 -0.024 0.000 1.247 267 D HN 0.540 nan 8.370 nan 0.000 0.489 268 P HA 0.122 nan 4.420 nan 0.000 0.271 268 P C -0.621 176.521 177.300 -0.264 0.000 1.220 268 P CA -0.253 62.558 63.100 -0.482 0.000 0.768 268 P CB 0.966 32.371 31.700 -0.491 0.000 0.848 269 V N 5.817 125.579 119.914 -0.253 0.000 2.733 269 V HA 0.315 4.417 4.120 -0.029 0.000 0.306 269 V C -2.522 173.510 176.094 -0.105 0.000 1.084 269 V CA -2.129 60.081 62.300 -0.150 0.000 0.905 269 V CB 2.461 34.204 31.823 -0.133 0.000 1.010 269 V HN 0.384 nan 8.190 nan 0.000 0.424 270 P HA 0.345 nan 4.420 nan 0.000 0.280 270 P C -0.871 176.377 177.300 -0.086 0.000 1.300 270 P CA -0.044 63.087 63.100 0.053 0.000 0.785 270 P CB 0.264 31.988 31.700 0.040 0.000 0.874 271 I N 3.626 124.217 120.570 0.036 0.000 2.355 271 I HA 0.342 4.495 4.170 -0.029 0.000 0.288 271 I C 0.442 176.525 176.117 -0.058 0.000 0.999 271 I CA -0.261 60.955 61.300 -0.139 0.000 1.163 271 I CB 1.404 39.199 38.000 -0.341 0.000 1.316 271 I HN 0.249 nan 8.210 nan 0.000 0.454 272 D N 5.131 125.395 120.400 -0.227 0.000 2.384 272 D HA 0.646 5.268 4.640 -0.029 0.000 0.250 272 D C -1.004 175.244 176.300 -0.086 0.000 1.029 272 D CA -0.348 53.587 54.000 -0.108 0.000 0.990 272 D CB 2.572 43.224 40.800 -0.248 0.000 1.175 272 D HN 0.125 nan 8.370 nan 0.000 0.532 273 V N 1.248 121.164 119.914 0.003 0.000 2.638 273 V HA 0.280 4.383 4.120 -0.029 0.000 0.306 273 V C -0.179 175.917 176.094 0.002 0.000 1.052 273 V CA -0.980 61.323 62.300 0.005 0.000 0.885 273 V CB 1.962 33.843 31.823 0.096 0.000 0.999 273 V HN 0.369 nan 8.190 nan 0.000 0.424 274 V N 5.476 125.379 119.914 -0.019 0.000 2.439 274 V HA 0.104 4.207 4.120 -0.029 0.000 0.271 274 V C 1.016 177.105 176.094 -0.008 0.000 1.040 274 V CA 0.532 62.822 62.300 -0.018 0.000 1.002 274 V CB 1.286 33.091 31.823 -0.030 0.000 1.000 274 V HN 0.864 nan 8.190 nan 0.000 0.477 275 V N 0.552 120.461 119.914 -0.008 0.000 3.643 275 V HA 0.281 4.383 4.120 -0.029 0.000 0.280 275 V C 0.582 176.658 176.094 -0.030 0.000 1.351 275 V CA -0.081 62.209 62.300 -0.017 0.000 1.073 275 V CB -0.105 31.714 31.823 -0.006 0.000 0.863 275 V HN 0.746 nan 8.190 nan 0.000 0.436 276 D N 2.200 122.586 120.400 -0.024 0.000 2.372 276 D HA 0.157 4.779 4.640 -0.029 0.000 0.243 276 D C -0.110 176.172 176.300 -0.030 0.000 1.121 276 D CA -0.136 53.848 54.000 -0.026 0.000 0.898 276 D CB 0.895 41.682 40.800 -0.021 0.000 1.202 276 D HN 0.146 nan 8.370 nan 0.000 0.428 277 K N 2.731 123.111 120.400 -0.032 0.000 2.243 277 K HA 0.091 4.394 4.320 -0.029 0.000 0.232 277 K C 0.180 176.768 176.600 -0.019 0.000 1.237 277 K CA -0.005 56.263 56.287 -0.032 0.000 1.161 277 K CB 0.064 32.542 32.500 -0.037 0.000 1.505 277 K HN 0.345 nan 8.250 nan 0.000 0.271 278 Q N -0.256 119.537 119.800 -0.012 0.000 2.587 278 Q HA 0.329 4.651 4.340 -0.029 0.000 0.293 278 Q C -1.859 174.138 176.000 -0.006 0.000 1.083 278 Q CA -2.019 53.778 55.803 -0.011 0.000 0.792 278 Q CB 0.933 29.661 28.738 -0.016 0.000 1.484 278 Q HN -0.053 nan 8.270 nan 0.000 0.446 279 P HA -0.128 nan 4.420 nan 0.000 0.219 279 P C 0.547 177.824 177.300 -0.038 0.000 1.146 279 P CA 1.338 64.425 63.100 -0.022 0.000 0.808 279 P CB 0.244 31.932 31.700 -0.020 0.000 0.779 280 N N -0.794 117.887 118.700 -0.033 0.000 2.276 280 N HA -0.026 4.697 4.740 -0.029 0.000 0.212 280 N C 0.131 175.625 175.510 -0.028 0.000 1.127 280 N CA -0.097 52.925 53.050 -0.045 0.000 0.834 280 N CB -0.704 37.757 38.487 -0.044 0.000 1.014 280 N HN 0.170 nan 8.380 nan 0.000 0.491 281 E N 0.506 120.710 120.200 0.006 0.000 2.652 281 E HA 0.160 4.492 4.350 -0.029 0.000 0.255 281 E C 0.766 177.418 176.600 0.087 0.000 0.952 281 E CA 1.154 57.576 56.400 0.036 0.000 0.947 281 E CB -0.157 29.577 29.700 0.055 0.000 0.912 281 E HN 0.488 nan 8.360 nan 0.000 0.489 282 G N 2.509 111.333 108.800 0.039 0.000 2.199 282 G HA2 -0.319 3.624 3.960 -0.029 0.000 0.254 282 G HA3 -0.319 3.624 3.960 -0.029 0.000 0.254 282 G C 0.297 175.193 174.900 -0.006 0.000 0.982 282 G CA 0.054 45.184 45.100 0.049 0.000 0.632 282 G HN 0.915 nan 8.290 nan 0.000 0.529 283 A N 0.855 123.651 122.820 -0.039 0.000 2.511 283 A HA 0.591 4.894 4.320 -0.029 0.000 0.242 283 A C 0.957 178.490 177.584 -0.086 0.000 1.069 283 A CA 1.343 53.336 52.037 -0.073 0.000 0.763 283 A CB 0.108 19.063 19.000 -0.076 0.000 1.001 283 A HN 1.740 nan 8.150 nan 0.000 0.498 284 T N 0.231 114.710 114.554 -0.125 0.000 2.744 284 T HA 0.556 4.888 4.350 -0.029 0.000 0.291 284 T C -0.152 174.436 174.700 -0.186 0.000 0.957 284 T CA -0.160 61.819 62.100 -0.203 0.000 1.002 284 T CB 0.385 69.068 68.868 -0.309 0.000 0.919 284 T HN 1.569 nan 8.240 nan 0.000 0.468 285 V N 1.072 120.874 119.914 -0.187 0.000 2.823 285 V HA 0.674 4.776 4.120 -0.029 0.000 0.312 285 V C -0.068 175.910 176.094 -0.194 0.000 1.072 285 V CA -1.684 60.519 62.300 -0.163 0.000 0.937 285 V CB 1.507 33.251 31.823 -0.131 0.000 1.013 285 V HN 0.897 nan 8.190 nan 0.000 0.430 286 R N 1.566 121.964 120.500 -0.169 0.000 2.537 286 R HA 0.473 4.795 4.340 -0.029 0.000 0.280 286 R C 0.179 176.356 176.300 -0.206 0.000 1.058 286 R CA 0.322 56.315 56.100 -0.178 0.000 1.057 286 R CB 0.813 31.034 30.300 -0.133 0.000 0.973 286 R HN 0.948 nan 8.270 nan 0.000 0.438 287 T N 0.193 114.578 114.554 -0.282 0.000 2.856 287 T HA 0.157 4.489 4.350 -0.029 0.000 0.283 287 T C 0.101 174.671 174.700 -0.217 0.000 1.008 287 T CA -0.948 60.968 62.100 -0.307 0.000 0.997 287 T CB 1.211 69.750 68.868 -0.548 0.000 0.992 287 T HN 0.455 nan 8.240 nan 0.000 0.454 288 D N 2.423 122.736 120.400 -0.144 0.000 2.350 288 D HA 0.237 4.859 4.640 -0.029 0.000 0.213 288 D C 0.993 177.263 176.300 -0.050 0.000 1.031 288 D CA 0.123 54.073 54.000 -0.083 0.000 0.861 288 D CB -0.028 40.736 40.800 -0.061 0.000 0.926 288 D HN 0.757 nan 8.370 nan 0.000 0.520 289 A N 1.347 124.130 122.820 -0.061 0.000 2.566 289 A HA 0.043 4.345 4.320 -0.029 0.000 0.245 289 A C 0.624 178.249 177.584 0.067 0.000 1.056 289 A CA 0.086 52.132 52.037 0.015 0.000 0.757 289 A CB 0.038 19.071 19.000 0.054 0.000 0.979 289 A HN 0.000 nan 8.150 nan 0.000 0.508 290 E N 2.446 122.677 120.200 0.053 0.000 2.414 290 E HA 0.070 4.403 4.350 -0.029 0.000 0.263 290 E C 0.771 177.416 176.600 0.075 0.000 1.000 290 E CA 0.732 57.163 56.400 0.051 0.000 0.914 290 E CB -0.521 29.197 29.700 0.031 0.000 0.948 290 E HN 0.893 nan 8.360 nan 0.000 0.444 291 N N 0.557 119.296 118.700 0.066 0.000 2.753 291 N HA -0.292 4.431 4.740 -0.029 0.000 0.251 291 N C -0.708 174.844 175.510 0.071 0.000 1.097 291 N CA 0.694 53.776 53.050 0.054 0.000 0.786 291 N CB -1.454 37.052 38.487 0.031 0.000 1.137 291 N HN 0.685 nan 8.380 nan 0.000 0.566 292 Y N 1.887 122.184 120.300 -0.005 0.000 2.526 292 Y HA 0.177 4.709 4.550 -0.030 0.000 0.330 292 Y C -1.851 174.047 175.900 -0.004 0.000 1.156 292 Y CA -1.262 56.837 58.100 -0.002 0.000 1.419 292 Y CB 0.653 39.108 38.460 -0.009 0.000 1.250 292 Y HN -0.024 nan 8.280 nan 0.000 0.540 293 P HA 0.037 nan 4.420 nan 0.000 0.267 293 P C -0.945 176.369 177.300 0.023 0.000 1.200 293 P CA 0.224 63.242 63.100 -0.138 0.000 0.772 293 P CB 0.491 32.055 31.700 -0.226 0.000 0.855 294 L N 1.947 123.162 121.223 -0.013 0.000 2.334 294 L HA 0.393 4.715 4.340 -0.029 0.000 0.277 294 L C 0.630 177.425 176.870 -0.125 0.000 1.075 294 L CA -0.083 54.685 54.840 -0.119 0.000 0.804 294 L CB 0.876 42.749 42.059 -0.310 0.000 1.174 294 L HN 0.293 nan 8.230 nan 0.000 0.438 295 T N 1.971 116.431 114.554 -0.156 0.000 2.807 295 T HA 0.468 4.800 4.350 -0.029 0.000 0.279 295 T C -0.540 174.009 174.700 -0.251 0.000 0.993 295 T CA -0.306 61.776 62.100 -0.030 0.000 0.970 295 T CB 0.740 69.719 68.868 0.185 0.000 0.950 295 T HN 0.102 nan 8.240 nan 0.000 0.441 296 F N 2.613 122.586 119.950 0.039 0.000 2.368 296 F HA 0.360 4.869 4.527 -0.029 0.000 0.362 296 F C 0.411 176.157 175.800 -0.091 0.000 1.137 296 F CA -0.787 57.202 58.000 -0.019 0.000 1.161 296 F CB 0.381 39.375 39.000 -0.009 0.000 1.265 296 F HN 0.171 nan 8.300 nan 0.000 0.530 297 V N 3.926 123.820 119.914 -0.032 0.000 2.461 297 V HA 0.470 4.573 4.120 -0.029 0.000 0.275 297 V C 0.604 176.567 176.094 -0.218 0.000 1.047 297 V CA -1.021 61.203 62.300 -0.127 0.000 0.955 297 V CB 0.839 32.591 31.823 -0.119 0.000 0.988 297 V HN 0.812 nan 8.190 nan 0.000 0.471 298 A N 6.429 128.977 122.820 -0.455 0.000 2.462 298 A HA 0.603 4.906 4.320 -0.029 0.000 0.243 298 A C 0.401 177.793 177.584 -0.320 0.000 1.076 298 A CA -0.178 51.500 52.037 -0.599 0.000 0.773 298 A CB 0.148 18.262 19.000 -1.476 0.000 1.010 298 A HN 1.033 nan 8.150 nan 0.000 0.493 299 R N 1.674 122.059 120.500 -0.192 0.000 2.725 299 R HA 0.532 4.854 4.340 -0.029 0.000 0.277 299 R C -0.727 175.547 176.300 -0.044 0.000 0.987 299 R CA -0.905 55.137 56.100 -0.097 0.000 0.901 299 R CB 0.698 30.961 30.300 -0.062 0.000 1.207 299 R HN 0.555 nan 8.270 nan 0.000 0.463 300 N N 1.115 119.803 118.700 -0.020 0.000 2.669 300 N HA -0.104 4.618 4.740 -0.029 0.000 0.266 300 N C -2.226 173.308 175.510 0.038 0.000 1.024 300 N CA 0.857 53.912 53.050 0.009 0.000 0.766 300 N CB -0.908 37.584 38.487 0.008 0.000 0.898 300 N HN 0.651 nan 8.380 nan 0.000 0.548 301 P HA 0.036 nan 4.420 nan 0.000 0.269 301 P C 0.084 177.458 177.300 0.124 0.000 1.209 301 P CA 0.277 63.452 63.100 0.125 0.000 0.776 301 P CB 0.783 32.575 31.700 0.154 0.000 0.876 302 E N 1.573 121.875 120.200 0.169 0.000 1.865 302 E HA 0.160 4.493 4.350 -0.029 0.000 0.269 302 E C 1.243 177.995 176.600 0.253 0.000 1.177 302 E CA -0.172 56.337 56.400 0.181 0.000 0.932 302 E CB 0.446 30.243 29.700 0.163 0.000 1.066 302 E HN 0.417 nan 8.360 nan 0.000 0.405 303 A N 4.416 127.340 122.820 0.174 0.000 1.865 303 A HA -0.248 4.055 4.320 -0.029 0.000 0.217 303 A C 1.994 179.680 177.584 0.170 0.000 1.191 303 A CA 1.614 53.755 52.037 0.173 0.000 0.623 303 A CB -0.189 18.858 19.000 0.079 0.000 0.826 303 A HN 0.514 nan 8.150 nan 0.000 0.444 304 E N -0.343 119.928 120.200 0.118 0.000 2.077 304 E HA -0.233 4.100 4.350 -0.029 0.000 0.193 304 E C 1.871 178.542 176.600 0.118 0.000 0.989 304 E CA 1.617 58.062 56.400 0.075 0.000 0.800 304 E CB -1.075 28.665 29.700 0.067 0.000 0.746 304 E HN 0.577 nan 8.360 nan 0.000 0.452 305 F N 1.407 121.394 119.950 0.061 0.000 2.134 305 F HA -0.128 4.383 4.527 -0.026 0.000 0.299 305 F C 2.225 178.085 175.800 0.100 0.000 1.097 305 F CA 1.617 59.658 58.000 0.070 0.000 1.264 305 F CB -0.446 38.605 39.000 0.085 0.000 1.001 305 F HN 0.048 nan 8.300 nan 0.000 0.479 306 F N 0.870 120.853 119.950 0.055 0.000 2.102 306 F HA -0.177 4.333 4.527 -0.027 0.000 0.298 306 F C 1.846 177.600 175.800 -0.077 0.000 1.105 306 F CA 1.875 59.856 58.000 -0.032 0.000 1.239 306 F CB -0.918 38.117 39.000 0.059 0.000 0.991 306 F HN -0.013 nan 8.300 nan 0.000 0.474 307 L N 0.151 121.110 121.223 -0.439 0.000 2.046 307 L HA -0.221 4.101 4.340 -0.029 0.000 0.208 307 L C 2.237 178.970 176.870 -0.228 0.000 1.077 307 L CA 1.526 56.016 54.840 -0.583 0.000 0.747 307 L CB -0.931 40.753 42.059 -0.624 0.000 0.896 307 L HN 0.100 nan 8.230 nan 0.000 0.432 308 D N -0.332 119.957 120.400 -0.186 0.000 2.117 308 D HA -0.232 4.391 4.640 -0.029 0.000 0.197 308 D C 2.144 178.305 176.300 -0.231 0.000 0.987 308 D CA 1.218 55.122 54.000 -0.160 0.000 0.829 308 D CB -0.167 40.552 40.800 -0.135 0.000 0.961 308 D HN 0.274 nan 8.370 nan 0.000 0.460 309 M N 0.090 119.476 119.600 -0.356 0.000 2.108 309 M HA -0.197 4.266 4.480 -0.029 0.000 0.261 309 M C 1.996 178.176 176.300 -0.200 0.000 1.066 309 M CA 1.270 56.370 55.300 -0.333 0.000 1.107 309 M CB -0.006 32.351 32.600 -0.405 0.000 1.356 309 M HN 0.060 nan 8.290 nan 0.000 0.406 310 L N 0.744 121.841 121.223 -0.210 0.000 2.056 310 L HA -0.110 4.212 4.340 -0.029 0.000 0.207 310 L C 2.069 178.977 176.870 0.064 0.000 1.078 310 L CA 1.672 56.489 54.840 -0.039 0.000 0.749 310 L CB -0.762 41.296 42.059 -0.001 0.000 0.901 310 L HN 0.359 nan 8.230 nan 0.000 0.433 311 L N -0.609 120.598 121.223 -0.027 0.000 2.042 311 L HA -0.235 4.087 4.340 -0.029 0.000 0.210 311 L C 2.862 179.623 176.870 -0.183 0.000 1.076 311 L CA 1.629 56.339 54.840 -0.217 0.000 0.749 311 L CB -0.468 41.378 42.059 -0.354 0.000 0.893 311 L HN 0.340 nan 8.230 nan 0.000 0.432 312 R N -0.493 119.907 120.500 -0.167 0.000 2.066 312 R HA -0.134 4.189 4.340 -0.029 0.000 0.232 312 R C 2.340 178.537 176.300 -0.171 0.000 1.131 312 R CA 1.725 57.716 56.100 -0.180 0.000 0.955 312 R CB -0.117 30.089 30.300 -0.157 0.000 0.851 312 R HN 0.233 nan 8.270 nan 0.000 0.432 313 S N 0.556 116.186 115.700 -0.117 0.000 2.400 313 S HA -0.109 4.343 4.470 -0.029 0.000 0.232 313 S C 1.727 176.276 174.600 -0.085 0.000 1.025 313 S CA 1.181 59.329 58.200 -0.087 0.000 0.993 313 S CB -0.088 63.082 63.200 -0.051 0.000 0.808 313 S HN 0.539 nan 8.310 nan 0.000 0.478 314 A N 0.954 123.743 122.820 -0.052 0.000 2.235 314 A HA 0.107 4.409 4.320 -0.029 0.000 0.208 314 A C 1.741 179.223 177.584 -0.170 0.000 1.172 314 A CA 0.275 52.304 52.037 -0.015 0.000 0.786 314 A CB -0.196 18.928 19.000 0.207 0.000 0.804 314 A HN 0.363 nan 8.150 nan 0.000 0.479 315 R N -0.938 119.324 120.500 -0.398 0.000 2.362 315 R HA 0.250 4.573 4.340 -0.029 0.000 0.227 315 R C 1.871 177.829 176.300 -0.571 0.000 0.905 315 R CA 0.557 56.065 56.100 -0.986 0.000 1.067 315 R CB 0.044 29.648 30.300 -1.160 0.000 1.078 315 R HN 0.430 nan 8.270 nan 0.000 0.516 316 A N 1.129 123.814 122.820 -0.225 0.000 1.972 316 A HA -0.113 4.189 4.320 -0.029 0.000 0.219 316 A C 1.232 178.830 177.584 0.022 0.000 1.169 316 A CA 1.291 53.278 52.037 -0.084 0.000 0.635 316 A CB -0.330 18.640 19.000 -0.050 0.000 0.810 316 A HN 0.576 nan 8.150 nan 0.000 0.446 317 C N 0.000 119.352 119.300 0.086 0.000 2.653 317 C HA 0.000 4.442 4.460 -0.029 0.000 0.325 317 C CA 0.000 59.129 59.018 0.186 0.000 1.963 317 C CB 0.000 27.791 27.740 0.084 0.000 2.134 317 C HN 0.000 nan 8.230 nan 0.000 0.568