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 3mq6_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.342 177.300 0.070 0.000 1.155 2 P CA 0.000 63.111 63.100 0.019 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 F N 0.651 120.598 119.950 -0.005 0.000 2.102 3 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 3 F C 0.788 176.608 175.800 0.033 0.000 1.105 3 F CA 1.626 59.635 58.000 0.013 0.000 1.239 3 F CB -0.197 38.810 39.000 0.011 0.000 0.991 3 F HN 0.235 nan 8.300 nan 0.000 0.474 4 T N 1.333 115.940 114.554 0.089 0.000 2.794 4 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 4 T C -0.904 173.810 174.700 0.023 0.000 0.949 4 T CA -0.210 61.898 62.100 0.013 0.000 1.101 4 T CB -0.020 68.900 68.868 0.087 0.000 0.905 4 T HN 0.162 nan 8.240 nan 0.000 0.516 5 Y N 3.219 123.465 120.300 -0.090 0.000 2.712 5 Y HA 0.185 4.735 4.550 -0.000 0.000 0.333 5 Y C 0.677 176.559 175.900 -0.029 0.000 1.225 5 Y CA 0.579 58.642 58.100 -0.061 0.000 1.499 5 Y CB 0.399 38.818 38.460 -0.068 0.000 1.288 5 Y HN 0.576 nan 8.280 nan 0.000 0.575 6 S N 6.368 121.801 115.700 -0.445 0.000 2.561 6 S HA 0.383 4.853 4.470 -0.000 0.000 0.303 6 S C 0.556 174.956 174.600 -0.334 0.000 1.110 6 S CA -0.855 57.212 58.200 -0.223 0.000 1.034 6 S CB 0.555 63.663 63.200 -0.152 0.000 1.010 6 S HN 0.803 nan 8.310 nan 0.000 0.482 7 I N 3.400 123.956 120.570 -0.023 0.000 2.394 7 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 7 I C 2.554 178.653 176.117 -0.030 0.000 1.136 7 I CA 0.901 62.232 61.300 0.051 0.000 1.425 7 I CB -0.095 37.979 38.000 0.124 0.000 1.079 7 I HN 0.751 nan 8.210 nan 0.000 0.425 8 E N 1.540 121.714 120.200 -0.043 0.000 2.046 8 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 8 E C 2.374 178.935 176.600 -0.065 0.000 0.982 8 E CA 1.128 57.505 56.400 -0.039 0.000 0.800 8 E CB 0.020 29.705 29.700 -0.026 0.000 0.756 8 E HN 0.425 nan 8.360 nan 0.000 0.449 9 A N 0.504 123.264 122.820 -0.100 0.000 1.927 9 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 9 A C 2.368 179.881 177.584 -0.117 0.000 1.185 9 A CA 2.330 54.301 52.037 -0.110 0.000 0.639 9 A CB -1.044 17.870 19.000 -0.144 0.000 0.820 9 A HN 0.326 nan 8.150 nan 0.000 0.451 10 T N -1.263 113.192 114.554 -0.164 0.000 2.812 10 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 10 T C 2.052 176.723 174.700 -0.048 0.000 1.042 10 T CA 1.286 63.313 62.100 -0.122 0.000 1.140 10 T CB -0.193 68.593 68.868 -0.136 0.000 0.870 10 T HN 0.559 nan 8.240 nan 0.000 0.445 11 R N 1.191 121.670 120.500 -0.036 0.000 2.081 11 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 11 R C 1.856 178.145 176.300 -0.018 0.000 1.131 11 R CA 1.335 57.426 56.100 -0.014 0.000 0.960 11 R CB -0.151 30.144 30.300 -0.008 0.000 0.856 11 R HN 0.252 nan 8.270 nan 0.000 0.436 12 N N 0.606 119.289 118.700 -0.028 0.000 2.459 12 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 12 N C 0.127 175.624 175.510 -0.022 0.000 1.046 12 N CA 0.476 53.512 53.050 -0.024 0.000 0.904 12 N CB -0.077 38.394 38.487 -0.027 0.000 0.964 12 N HN 0.205 nan 8.380 nan 0.000 0.444 13 L N 1.393 122.600 121.223 -0.026 0.000 2.513 13 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 13 L C 0.870 177.732 176.870 -0.012 0.000 1.187 13 L CA -0.540 54.288 54.840 -0.021 0.000 0.895 13 L CB 0.246 42.291 42.059 -0.024 0.000 1.147 13 L HN 0.037 nan 8.230 nan 0.000 0.483 14 A N 2.491 125.305 122.820 -0.010 0.000 2.492 14 A HA 0.151 4.471 4.320 -0.000 0.000 0.236 14 A C 1.475 179.056 177.584 -0.005 0.000 1.078 14 A CA 0.282 52.315 52.037 -0.007 0.000 0.773 14 A CB 0.219 19.215 19.000 -0.006 0.000 1.023 14 A HN 0.924 nan 8.150 nan 0.000 0.504 15 T N -1.473 113.079 114.554 -0.003 0.000 2.788 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 15 T C 1.545 176.245 174.700 -0.000 0.000 1.044 15 T CA 2.082 64.181 62.100 -0.001 0.000 1.139 15 T CB -1.087 67.781 68.868 -0.001 0.000 0.867 15 T HN 1.162 nan 8.240 nan 0.000 0.454 16 T N -0.314 114.239 114.554 -0.001 0.000 3.113 16 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 16 T C 1.451 176.151 174.700 0.000 0.000 1.143 16 T CA 0.726 62.826 62.100 -0.000 0.000 1.090 16 T CB -0.405 68.463 68.868 -0.000 0.000 0.922 16 T HN 0.618 nan 8.240 nan 0.000 0.521 17 E N 0.173 120.372 120.200 -0.001 0.000 2.481 17 E HA 0.169 4.519 4.350 -0.000 0.000 0.198 17 E C 0.537 177.136 176.600 -0.002 0.000 1.027 17 E CA -0.424 55.975 56.400 -0.002 0.000 0.900 17 E CB 0.412 30.108 29.700 -0.006 0.000 0.993 17 E HN 0.378 nan 8.360 nan 0.000 0.482 18 R N 0.182 120.683 120.500 0.001 0.000 2.694 18 R HA 0.086 4.426 4.340 -0.000 0.000 0.268 18 R C 0.823 177.129 176.300 0.011 0.000 1.061 18 R CA -0.057 56.047 56.100 0.006 0.000 1.133 18 R CB 0.630 30.935 30.300 0.009 0.000 1.020 18 R HN 0.188 nan 8.270 nan 0.000 0.475 19 C N 1.075 120.386 119.300 0.019 0.000 2.467 19 C HA 0.137 4.597 4.460 -0.000 0.000 0.279 19 C C 1.076 176.079 174.990 0.022 0.000 1.347 19 C CA 0.024 59.056 59.018 0.023 0.000 1.748 19 C CB -0.163 27.599 27.740 0.037 0.000 1.977 19 C HN 0.474 nan 8.230 nan 0.000 0.501 20 I N 1.919 122.503 120.570 0.023 0.000 2.353 20 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 20 I C -0.292 175.833 176.117 0.012 0.000 0.992 20 I CA 0.006 61.316 61.300 0.017 0.000 1.268 20 I CB 0.603 38.613 38.000 0.017 0.000 1.387 20 I HN 0.254 nan 8.210 nan 0.000 0.478 21 Q N 4.059 123.864 119.800 0.009 0.000 2.394 21 Q HA 0.202 4.542 4.340 -0.000 0.000 0.259 21 Q C -0.694 175.309 176.000 0.005 0.000 1.021 21 Q CA -0.696 55.111 55.803 0.007 0.000 0.805 21 Q CB 1.858 30.599 28.738 0.006 0.000 1.226 21 Q HN 0.449 nan 8.270 nan 0.000 0.476 22 D N 3.065 123.467 120.400 0.003 0.000 2.401 22 D HA 0.042 4.682 4.640 -0.000 0.000 0.254 22 D C 0.541 176.840 176.300 -0.000 0.000 1.192 22 D CA 0.004 54.004 54.000 0.001 0.000 0.885 22 D CB 0.453 41.252 40.800 -0.002 0.000 1.147 22 D HN 0.638 nan 8.370 nan 0.000 0.478 23 I N 0.555 121.125 120.570 0.000 0.000 3.658 23 I HA 0.313 4.483 4.170 -0.000 0.000 0.328 23 I C 1.182 177.298 176.117 -0.001 0.000 1.567 23 I CA -0.736 60.564 61.300 0.000 0.000 1.078 23 I CB 0.407 38.409 38.000 0.003 0.000 1.267 23 I HN 0.073 nan 8.210 nan 0.000 0.495 24 R N 0.974 121.471 120.500 -0.005 0.000 2.115 24 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 24 R C 0.236 176.528 176.300 -0.012 0.000 1.100 24 R CA 0.703 56.798 56.100 -0.009 0.000 0.980 24 R CB -0.185 30.107 30.300 -0.014 0.000 0.875 24 R HN 0.418 nan 8.270 nan 0.000 0.445 25 N N -0.357 118.336 118.700 -0.012 0.000 2.740 25 N HA -0.165 4.574 4.740 -0.000 0.000 0.248 25 N C -1.192 174.304 175.510 -0.023 0.000 1.062 25 N CA 1.006 54.047 53.050 -0.015 0.000 0.704 25 N CB -1.159 37.320 38.487 -0.012 0.000 0.968 25 N HN 0.349 nan 8.380 nan 0.000 0.547 26 A N 0.418 123.222 122.820 -0.026 0.000 2.395 26 A HA 0.431 4.751 4.320 -0.000 0.000 0.286 26 A C -1.583 175.980 177.584 -0.036 0.000 1.193 26 A CA -0.862 51.153 52.037 -0.037 0.000 0.852 26 A CB 0.116 19.093 19.000 -0.038 0.000 1.118 26 A HN 0.073 nan 8.150 nan 0.000 0.524 27 P HA 0.182 nan 4.420 nan 0.000 0.263 27 P C -0.128 177.149 177.300 -0.039 0.000 1.195 27 P CA -0.020 63.057 63.100 -0.038 0.000 0.762 27 P CB 0.450 32.123 31.700 -0.045 0.000 0.799 28 V N 2.834 122.730 119.914 -0.030 0.000 2.470 28 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 28 V C 0.424 176.501 176.094 -0.029 0.000 1.040 28 V CA -0.279 62.004 62.300 -0.028 0.000 1.008 28 V CB 0.228 32.038 31.823 -0.022 0.000 0.990 28 V HN 0.399 nan 8.190 nan 0.000 0.477 29 R N 3.294 123.775 120.500 -0.032 0.000 2.930 29 R HA 0.481 4.821 4.340 -0.000 0.000 0.257 29 R C 0.605 176.889 176.300 -0.027 0.000 1.107 29 R CA -0.998 55.084 56.100 -0.031 0.000 0.999 29 R CB 1.180 31.457 30.300 -0.039 0.000 1.209 29 R HN 0.626 nan 8.270 nan 0.000 0.486 30 N N 0.921 119.606 118.700 -0.023 0.000 2.142 30 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 30 N C -0.038 175.459 175.510 -0.022 0.000 1.023 30 N CA 1.278 54.316 53.050 -0.020 0.000 0.852 30 N CB 0.311 38.788 38.487 -0.016 0.000 0.998 30 N HN 0.228 nan 8.380 nan 0.000 0.424 31 R N -0.126 120.358 120.500 -0.027 0.000 2.598 31 R HA 0.229 4.569 4.340 -0.000 0.000 0.279 31 R C 0.927 177.203 176.300 -0.040 0.000 0.984 31 R CA -0.244 55.838 56.100 -0.030 0.000 0.999 31 R CB 1.214 31.496 30.300 -0.029 0.000 1.114 31 R HN 0.050 nan 8.270 nan 0.000 0.493 32 S N -0.805 114.871 115.700 -0.041 0.000 2.577 32 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 32 S C 0.304 174.865 174.600 -0.066 0.000 0.962 32 S CA -0.542 57.628 58.200 -0.051 0.000 0.921 32 S CB 0.069 63.244 63.200 -0.041 0.000 0.789 32 S HN 0.541 nan 8.310 nan 0.000 0.497 33 T N 2.916 117.431 114.554 -0.065 0.000 2.946 33 T HA 0.079 4.429 4.350 -0.000 0.000 0.311 33 T C 0.815 175.434 174.700 -0.135 0.000 1.063 33 T CA 0.144 62.198 62.100 -0.077 0.000 1.139 33 T CB 0.774 69.607 68.868 -0.058 0.000 0.994 33 T HN 0.457 nan 8.240 nan 0.000 0.547 34 Q N 0.318 120.013 119.800 -0.175 0.000 2.471 34 Q HA 0.228 4.567 4.340 -0.000 0.000 0.241 34 Q C -0.476 175.089 176.000 -0.725 0.000 0.886 34 Q CA 0.494 56.050 55.803 -0.410 0.000 0.953 34 Q CB 0.693 29.203 28.738 -0.381 0.000 1.108 34 Q HN 0.626 nan 8.270 nan 0.000 0.575 35 F N 1.081 120.929 119.950 -0.171 0.000 2.529 35 F HA 0.369 4.896 4.527 0.001 0.000 0.320 35 F C -0.220 175.540 175.800 -0.068 0.000 1.118 35 F CA -0.897 57.021 58.000 -0.137 0.000 0.915 35 F CB 1.766 40.692 39.000 -0.124 0.000 1.161 35 F HN -0.234 nan 8.300 nan 0.000 0.445 36 Q N 3.316 123.187 119.800 0.118 0.000 2.241 36 Q HA 0.483 4.823 4.340 -0.000 0.000 0.254 36 Q C -0.814 175.266 176.000 0.132 0.000 0.917 36 Q CA -0.805 55.051 55.803 0.089 0.000 0.919 36 Q CB 2.170 30.932 28.738 0.040 0.000 1.237 36 Q HN 0.600 nan 8.270 nan 0.000 0.434 37 L N 2.141 123.432 121.223 0.112 0.000 2.385 37 L HA 0.220 4.559 4.340 -0.000 0.000 0.281 37 L C 0.222 177.138 176.870 0.077 0.000 1.106 37 L CA -0.408 54.498 54.840 0.110 0.000 0.856 37 L CB 0.421 42.538 42.059 0.096 0.000 1.186 37 L HN 0.622 nan 8.230 nan 0.000 0.453 38 A N 4.390 127.254 122.820 0.073 0.000 2.666 38 A HA 0.186 4.506 4.320 -0.000 0.000 0.312 38 A C 1.301 178.916 177.584 0.051 0.000 1.471 38 A CA -0.537 51.532 52.037 0.054 0.000 1.134 38 A CB 0.102 19.132 19.000 0.049 0.000 1.129 38 A HN 0.903 nan 8.150 nan 0.000 0.539 39 Q N 1.945 121.774 119.800 0.050 0.000 2.084 39 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 39 Q C 1.282 177.315 176.000 0.055 0.000 0.978 39 Q CA 1.879 57.714 55.803 0.054 0.000 0.844 39 Q CB -0.345 28.422 28.738 0.049 0.000 0.898 39 Q HN 0.835 nan 8.270 nan 0.000 0.426 40 Q N 0.828 120.653 119.800 0.043 0.000 2.124 40 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 40 Q C 1.738 177.771 176.000 0.054 0.000 0.977 40 Q CA 1.599 57.426 55.803 0.040 0.000 0.850 40 Q CB -0.185 28.568 28.738 0.024 0.000 0.901 40 Q HN 0.597 nan 8.270 nan 0.000 0.429 41 N N 0.092 118.824 118.700 0.054 0.000 2.188 41 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 41 N C 1.719 177.283 175.510 0.089 0.000 1.018 41 N CA 0.949 54.038 53.050 0.064 0.000 0.858 41 N CB -0.007 38.509 38.487 0.048 0.000 0.989 41 N HN 0.226 nan 8.380 nan 0.000 0.426 42 M N 0.347 119.993 119.600 0.077 0.000 2.156 42 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 42 M C 1.947 178.316 176.300 0.114 0.000 1.067 42 M CA 1.037 56.389 55.300 0.086 0.000 1.131 42 M CB -0.150 32.487 32.600 0.061 0.000 1.368 42 M HN 0.114 nan 8.290 nan 0.000 0.416 43 L N 0.010 121.309 121.223 0.128 0.000 2.012 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 43 L C 2.834 179.803 176.870 0.165 0.000 1.073 43 L CA 1.420 56.374 54.840 0.191 0.000 0.748 43 L CB -0.791 41.358 42.059 0.150 0.000 0.891 43 L HN 0.330 nan 8.230 nan 0.000 0.431 44 A N -1.051 121.840 122.820 0.119 0.000 1.902 44 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 44 A C 2.155 179.798 177.584 0.097 0.000 1.181 44 A CA 1.655 53.750 52.037 0.096 0.000 0.623 44 A CB -0.871 18.176 19.000 0.078 0.000 0.818 44 A HN 0.483 nan 8.150 nan 0.000 0.443 45 Y N 0.803 121.098 120.300 -0.008 0.000 2.133 45 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 45 Y C 2.706 178.554 175.900 -0.087 0.000 1.134 45 Y CA 2.449 60.529 58.100 -0.034 0.000 1.133 45 Y CB -0.517 37.925 38.460 -0.030 0.000 0.987 45 Y HN 0.281 nan 8.280 nan 0.000 0.502 46 T N -0.104 114.439 114.554 -0.020 0.000 2.812 46 T HA -0.094 4.255 4.350 -0.000 0.000 0.264 46 T C 0.661 175.066 174.700 -0.492 0.000 1.042 46 T CA 1.470 63.364 62.100 -0.342 0.000 1.140 46 T CB -0.316 68.254 68.868 -0.495 0.000 0.870 46 T HN 0.222 nan 8.240 nan 0.000 0.445 47 F N 0.471 120.426 119.950 0.010 0.000 2.698 47 F HA 0.445 4.971 4.527 -0.000 0.000 0.304 47 F C 1.932 177.723 175.800 -0.015 0.000 1.108 47 F CA -1.217 56.784 58.000 0.002 0.000 1.263 47 F CB -0.517 38.494 39.000 0.018 0.000 1.013 47 F HN 0.104 nan 8.300 nan 0.000 0.532 48 G N 0.487 109.334 108.800 0.078 0.000 2.513 48 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 48 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 48 G C 1.289 176.212 174.900 0.039 0.000 1.160 48 G CA 0.965 46.088 45.100 0.038 0.000 0.767 48 G HN 0.428 nan 8.290 nan 0.000 0.571 49 E N -1.047 119.173 120.200 0.033 0.000 2.558 49 E HA 0.349 4.699 4.350 -0.000 0.000 0.205 49 E C -0.883 175.769 176.600 0.085 0.000 1.006 49 E CA -0.290 56.134 56.400 0.040 0.000 0.961 49 E CB 1.408 31.113 29.700 0.008 0.000 1.044 49 E HN 0.161 nan 8.360 nan 0.000 0.465 50 V N 2.320 122.326 119.914 0.153 0.000 2.569 50 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 50 V C -0.828 175.390 176.094 0.207 0.000 1.044 50 V CA -0.787 61.641 62.300 0.213 0.000 0.874 50 V CB 2.047 34.045 31.823 0.292 0.000 1.002 50 V HN 0.151 nan 8.190 nan 0.000 0.424 51 I N 6.306 126.962 120.570 0.143 0.000 2.359 51 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 51 I C -2.483 173.748 176.117 0.190 0.000 1.018 51 I CA -2.708 58.639 61.300 0.079 0.000 1.173 51 I CB 1.586 39.606 38.000 0.033 0.000 1.326 51 I HN 0.351 nan 8.210 nan 0.000 0.462 52 P HA 0.182 nan 4.420 nan 0.000 0.265 52 P C 0.982 178.433 177.300 0.251 0.000 1.193 52 P CA 0.718 63.937 63.100 0.197 0.000 0.765 52 P CB 0.702 32.519 31.700 0.196 0.000 0.823 53 G N 1.471 110.399 108.800 0.213 0.000 2.217 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 53 G C 0.323 175.220 174.900 -0.004 0.000 0.990 53 G CA -0.268 44.931 45.100 0.164 0.000 0.627 53 G HN 0.481 nan 8.290 nan 0.000 0.522 54 F N 0.906 120.953 119.950 0.163 0.000 2.811 54 F HA 0.701 5.228 4.527 0.000 0.000 0.342 54 F C 1.179 177.041 175.800 0.103 0.000 1.203 54 F CA 0.286 58.377 58.000 0.151 0.000 1.173 54 F CB 0.662 39.744 39.000 0.136 0.000 1.094 54 F HN 0.457 nan 8.300 nan 0.000 0.510 55 A N -0.037 122.907 122.820 0.207 0.000 3.708 55 A HA 0.712 5.032 4.320 -0.000 0.000 0.178 55 A C 0.310 177.949 177.584 0.092 0.000 1.050 55 A CA 0.100 52.228 52.037 0.151 0.000 1.245 55 A CB -0.284 18.813 19.000 0.163 0.000 1.600 55 A HN 0.070 nan 8.150 nan 0.000 0.697 56 S N -0.648 115.101 115.700 0.081 0.000 2.601 56 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 56 S C 1.141 175.766 174.600 0.042 0.000 1.305 56 S CA 0.102 58.332 58.200 0.051 0.000 1.022 56 S CB 1.275 64.503 63.200 0.047 0.000 0.940 56 S HN 1.724 nan 8.310 nan 0.000 0.525 57 A N 2.851 125.683 122.820 0.019 0.000 1.903 57 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 57 A C 2.227 179.828 177.584 0.030 0.000 1.191 57 A CA 2.170 54.213 52.037 0.010 0.000 0.638 57 A CB -1.933 17.067 19.000 0.000 0.000 0.823 57 A HN 1.243 nan 8.150 nan 0.000 0.451 58 G N -0.261 108.561 108.800 0.036 0.000 2.440 58 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G C 1.522 176.463 174.900 0.069 0.000 1.154 58 G CA 1.210 46.338 45.100 0.046 0.000 0.767 58 G HN 0.528 nan 8.290 nan 0.000 0.552 59 I N 0.912 121.532 120.570 0.084 0.000 2.235 59 I HA -0.105 4.065 4.170 -0.000 0.000 0.241 59 I C 2.326 178.521 176.117 0.129 0.000 1.085 59 I CA 0.804 62.178 61.300 0.123 0.000 1.378 59 I CB -0.374 37.715 38.000 0.149 0.000 1.076 59 I HN 0.043 nan 8.210 nan 0.000 0.415 60 N N 1.375 120.136 118.700 0.102 0.000 2.192 60 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 60 N C 1.672 177.228 175.510 0.077 0.000 1.013 60 N CA 1.669 54.772 53.050 0.088 0.000 0.863 60 N CB -0.620 37.897 38.487 0.050 0.000 0.990 60 N HN 0.450 nan 8.380 nan 0.000 0.430 61 G N -0.721 108.121 108.800 0.069 0.000 3.126 61 G HA2 0.146 4.106 3.960 -0.000 0.000 0.224 61 G HA3 0.146 4.106 3.960 -0.000 0.000 0.224 61 G C 0.454 175.401 174.900 0.079 0.000 1.142 61 G CA -0.408 44.730 45.100 0.064 0.000 0.759 61 G HN 0.160 nan 8.290 nan 0.000 0.550 62 M N 1.537 121.197 119.600 0.100 0.000 2.248 62 M HA 0.143 4.623 4.480 -0.000 0.000 0.337 62 M C -0.195 176.189 176.300 0.139 0.000 1.121 62 M CA -0.508 54.859 55.300 0.111 0.000 1.155 62 M CB 0.708 33.382 32.600 0.124 0.000 1.514 62 M HN -0.001 nan 8.290 nan 0.000 0.452 63 D N 2.877 123.348 120.400 0.118 0.000 2.570 63 D HA -0.171 4.468 4.640 -0.000 0.000 0.243 63 D C 0.309 176.727 176.300 0.196 0.000 1.171 63 D CA 0.536 54.614 54.000 0.130 0.000 0.879 63 D CB 0.359 41.210 40.800 0.085 0.000 1.143 63 D HN 0.590 nan 8.370 nan 0.000 0.511 64 Y N 5.364 125.699 120.300 0.059 0.000 2.333 64 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 64 Y C 2.101 178.041 175.900 0.066 0.000 1.144 64 Y CA 1.261 59.408 58.100 0.078 0.000 1.228 64 Y CB 0.039 38.550 38.460 0.084 0.000 0.985 64 Y HN 0.475 nan 8.280 nan 0.000 0.542 65 R N -0.126 120.396 120.500 0.037 0.000 2.103 65 R HA -0.187 4.152 4.340 -0.000 0.000 0.242 65 R C 1.761 178.037 176.300 -0.040 0.000 1.142 65 R CA 1.732 57.791 56.100 -0.067 0.000 0.960 65 R CB -0.270 30.009 30.300 -0.035 0.000 0.858 65 R HN 0.337 nan 8.270 nan 0.000 0.439 66 D N -0.244 120.172 120.400 0.026 0.000 2.123 66 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 66 D C 2.001 178.342 176.300 0.067 0.000 0.976 66 D CA 0.912 54.937 54.000 0.041 0.000 0.831 66 D CB -0.184 40.651 40.800 0.058 0.000 0.974 66 D HN 0.007 nan 8.370 nan 0.000 0.469 67 V N 1.792 121.776 119.914 0.116 0.000 2.255 67 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 67 V C 2.468 178.677 176.094 0.193 0.000 1.051 67 V CA 1.076 63.501 62.300 0.208 0.000 1.018 67 V CB -0.301 31.716 31.823 0.325 0.000 0.641 67 V HN 0.163 nan 8.190 nan 0.000 0.445 68 I N 1.221 121.774 120.570 -0.027 0.000 2.286 68 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 68 I C 2.414 178.555 176.117 0.040 0.000 1.115 68 I CA 2.002 63.279 61.300 -0.037 0.000 1.392 68 I CB -1.815 36.037 38.000 -0.247 0.000 1.065 68 I HN 0.428 nan 8.210 nan 0.000 0.418 69 G N -0.087 108.717 108.800 0.007 0.000 2.920 69 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.208 69 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.208 69 G C 1.734 176.648 174.900 0.022 0.000 1.159 69 G CA 0.020 45.127 45.100 0.010 0.000 0.784 69 G HN 0.203 nan 8.290 nan 0.000 0.535 70 R N 1.250 121.769 120.500 0.032 0.000 2.073 70 R HA 0.073 4.413 4.340 -0.000 0.000 0.229 70 R C -0.216 176.053 176.300 -0.051 0.000 1.120 70 R CA 0.718 56.808 56.100 -0.017 0.000 0.967 70 R CB -1.109 29.164 30.300 -0.045 0.000 0.862 70 R HN 0.243 nan 8.270 nan 0.000 0.436 71 P HA -0.115 nan 4.420 nan 0.000 0.215 71 P C 1.269 178.573 177.300 0.007 0.000 1.157 71 P CA 1.127 64.205 63.100 -0.037 0.000 0.868 71 P CB -0.032 31.682 31.700 0.023 0.000 0.788 72 V N 0.215 120.145 119.914 0.026 0.000 2.407 72 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 72 V C 2.530 178.638 176.094 0.023 0.000 1.055 72 V CA 1.991 64.312 62.300 0.035 0.000 1.049 72 V CB -1.166 30.682 31.823 0.041 0.000 0.662 72 V HN 0.225 nan 8.190 nan 0.000 0.455 73 E N 0.352 120.558 120.200 0.009 0.000 2.047 73 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 73 E C 2.086 178.674 176.600 -0.020 0.000 0.987 73 E CA 1.492 57.892 56.400 -0.001 0.000 0.799 73 E CB -0.072 29.627 29.700 -0.002 0.000 0.752 73 E HN 0.598 nan 8.360 nan 0.000 0.449 74 N N 0.868 119.556 118.700 -0.020 0.000 2.043 74 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 74 N C 1.785 177.233 175.510 -0.103 0.000 1.037 74 N CA 1.510 54.540 53.050 -0.034 0.000 0.851 74 N CB -0.736 37.782 38.487 0.051 0.000 1.027 74 N HN 0.280 nan 8.380 nan 0.000 0.422 75 A N 0.904 123.677 122.820 -0.078 0.000 1.927 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 75 A C 2.532 180.048 177.584 -0.113 0.000 1.185 75 A CA 1.803 53.793 52.037 -0.078 0.000 0.639 75 A CB -0.943 18.060 19.000 0.005 0.000 0.820 75 A HN 0.142 nan 8.150 nan 0.000 0.451 76 V N -0.356 119.520 119.914 -0.064 0.000 2.427 76 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 76 V C 2.712 178.666 176.094 -0.232 0.000 1.051 76 V CA 2.343 64.584 62.300 -0.098 0.000 1.048 76 V CB -1.214 30.638 31.823 0.047 0.000 0.666 76 V HN 0.648 nan 8.190 nan 0.000 0.456 77 T N -0.296 114.163 114.554 -0.158 0.000 2.674 77 T HA -0.265 4.085 4.350 -0.000 0.000 0.265 77 T C 1.863 176.434 174.700 -0.214 0.000 1.039 77 T CA 1.884 63.886 62.100 -0.163 0.000 1.150 77 T CB -0.265 68.530 68.868 -0.121 0.000 0.864 77 T HN 0.667 nan 8.240 nan 0.000 0.427 78 E N 0.785 120.858 120.200 -0.212 0.000 2.070 78 E HA -0.165 4.184 4.350 -0.000 0.000 0.197 78 E C 2.474 178.982 176.600 -0.153 0.000 1.004 78 E CA 1.419 57.729 56.400 -0.149 0.000 0.805 78 E CB -0.591 29.060 29.700 -0.082 0.000 0.744 78 E HN 0.513 nan 8.360 nan 0.000 0.451 79 G N 0.073 108.614 108.800 -0.431 0.000 2.440 79 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.218 79 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.218 79 G C 1.747 176.204 174.900 -0.739 0.000 1.154 79 G CA 1.715 46.258 45.100 -0.929 0.000 0.767 79 G HN 0.503 nan 8.290 nan 0.000 0.552 80 T N -2.232 111.982 114.554 -0.567 0.000 3.023 80 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 80 T C 2.012 176.618 174.700 -0.157 0.000 1.093 80 T CA 1.428 63.392 62.100 -0.227 0.000 1.129 80 T CB -0.306 68.492 68.868 -0.116 0.000 0.899 80 T HN 0.423 nan 8.240 nan 0.000 0.491 81 H N 0.940 119.818 119.070 -0.320 0.000 2.270 81 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 81 H C 1.504 176.563 175.328 -0.448 0.000 1.077 81 H CA 1.559 57.360 56.048 -0.412 0.000 1.294 81 H CB -0.708 28.696 29.762 -0.597 0.000 1.371 81 H HN 0.383 nan 8.280 nan 0.000 0.491 82 F N -1.182 118.419 119.950 -0.581 0.000 2.293 82 F HA 0.060 4.587 4.527 0.001 0.000 0.297 82 F C 1.251 176.501 175.800 -0.917 0.000 1.089 82 F CA 0.718 58.166 58.000 -0.920 0.000 1.377 82 F CB -0.025 38.290 39.000 -1.142 0.000 1.051 82 F HN 0.160 nan 8.300 nan 0.000 0.511 83 F N -1.855 118.100 119.950 0.009 0.000 2.746 83 F HA 0.443 4.970 4.527 0.000 0.000 0.320 83 F C 1.633 177.447 175.800 0.024 0.000 1.097 83 F CA 0.312 58.343 58.000 0.052 0.000 1.195 83 F CB -0.874 38.156 39.000 0.051 0.000 1.056 83 F HN -0.182 nan 8.300 nan 0.000 0.562 84 R N 0.957 121.501 120.500 0.072 0.000 3.793 84 R HA -0.341 3.999 4.340 -0.000 0.000 0.464 84 R C 1.427 177.791 176.300 0.107 0.000 0.241 84 R CA 2.468 58.598 56.100 0.050 0.000 1.464 84 R CB -2.176 28.137 30.300 0.022 0.000 0.954 84 R HN 0.271 nan 8.270 nan 0.000 0.583 85 D N 0.826 121.283 120.400 0.094 0.000 2.264 85 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 85 D C 1.324 177.694 176.300 0.116 0.000 0.966 85 D CA 1.293 55.347 54.000 0.090 0.000 0.864 85 D CB -0.220 40.619 40.800 0.065 0.000 0.933 85 D HN 0.628 nan 8.370 nan 0.000 0.499 86 D N -0.460 120.043 120.400 0.171 0.000 2.277 86 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 86 D C 0.358 176.764 176.300 0.177 0.000 0.962 86 D CA 0.024 54.155 54.000 0.218 0.000 0.865 86 D CB -0.138 40.863 40.800 0.335 0.000 0.939 86 D HN 0.165 nan 8.370 nan 0.000 0.510 87 F N 1.725 121.603 119.950 -0.119 0.000 2.494 87 F HA 0.363 4.890 4.527 -0.000 0.000 0.369 87 F C 0.591 176.266 175.800 -0.209 0.000 1.098 87 F CA -0.166 57.553 58.000 -0.467 0.000 1.154 87 F CB 0.010 38.772 39.000 -0.396 0.000 1.103 87 F HN -0.228 nan 8.300 nan 0.000 0.549 88 R N 4.972 125.017 120.500 -0.759 0.000 2.574 88 R HA 0.778 5.118 4.340 -0.000 0.000 0.288 88 R C -1.920 174.016 176.300 -0.607 0.000 1.004 88 R CA -0.262 55.508 56.100 -0.550 0.000 0.895 88 R CB 0.742 30.933 30.300 -0.181 0.000 1.191 88 R HN 1.078 nan 8.270 nan 0.000 0.444 89 V N -1.000 118.598 119.914 -0.526 0.000 2.823 89 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 89 V C -0.377 175.636 176.094 -0.136 0.000 1.072 89 V CA -1.187 60.953 62.300 -0.265 0.000 0.937 89 V CB 2.164 33.863 31.823 -0.208 0.000 1.013 89 V HN 0.907 nan 8.190 nan 0.000 0.430 90 D N 2.417 122.770 120.400 -0.079 0.000 2.382 90 D HA 0.220 4.860 4.640 -0.000 0.000 0.240 90 D C 1.542 177.823 176.300 -0.030 0.000 1.146 90 D CA 0.929 54.900 54.000 -0.047 0.000 0.897 90 D CB 1.770 42.550 40.800 -0.033 0.000 1.197 90 D HN 0.951 nan 8.370 nan 0.000 0.432 91 S N 2.342 118.030 115.700 -0.021 0.000 2.419 91 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 91 S C 1.492 176.091 174.600 -0.002 0.000 1.016 91 S CA 0.736 58.931 58.200 -0.009 0.000 0.974 91 S CB -0.247 62.949 63.200 -0.007 0.000 0.786 91 S HN 0.484 nan 8.310 nan 0.000 0.492 92 N N 2.493 121.191 118.700 -0.004 0.000 2.244 92 N HA 0.137 4.877 4.740 -0.000 0.000 0.183 92 N C 1.886 177.401 175.510 0.008 0.000 1.016 92 N CA 1.318 54.370 53.050 0.003 0.000 0.866 92 N CB -0.872 37.616 38.487 0.000 0.000 0.980 92 N HN 0.628 nan 8.380 nan 0.000 0.430 93 A N 1.404 124.226 122.820 0.005 0.000 1.873 93 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 93 A C 2.073 179.671 177.584 0.024 0.000 1.186 93 A CA 1.238 53.283 52.037 0.014 0.000 0.616 93 A CB -0.322 18.685 19.000 0.011 0.000 0.823 93 A HN 0.210 nan 8.150 nan 0.000 0.442 94 K N -0.170 120.242 120.400 0.021 0.000 2.103 94 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 94 K C 2.272 178.888 176.600 0.026 0.000 1.048 94 K CA 1.115 57.419 56.287 0.028 0.000 0.930 94 K CB -0.329 32.185 32.500 0.025 0.000 0.716 94 K HN 0.454 nan 8.250 nan 0.000 0.444 95 A N 2.063 124.896 122.820 0.020 0.000 1.873 95 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 95 A C 2.090 179.694 177.584 0.033 0.000 1.186 95 A CA 1.889 53.940 52.037 0.022 0.000 0.616 95 A CB -0.375 18.636 19.000 0.018 0.000 0.823 95 A HN 0.175 nan 8.150 nan 0.000 0.442 96 K N 0.032 120.452 120.400 0.033 0.000 2.009 96 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 96 K C 1.624 178.251 176.600 0.045 0.000 1.049 96 K CA 2.322 58.632 56.287 0.039 0.000 0.929 96 K CB -0.913 31.606 32.500 0.032 0.000 0.714 96 K HN 0.164 nan 8.250 nan 0.000 0.440 97 V N 1.031 120.972 119.914 0.044 0.000 2.379 97 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 97 V C 2.428 178.557 176.094 0.058 0.000 1.044 97 V CA 1.760 64.090 62.300 0.051 0.000 1.036 97 V CB -0.871 30.984 31.823 0.053 0.000 0.664 97 V HN 0.529 nan 8.190 nan 0.000 0.453 98 A N 0.661 123.513 122.820 0.052 0.000 1.940 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 98 A C 2.400 180.033 177.584 0.081 0.000 1.176 98 A CA 2.062 54.130 52.037 0.052 0.000 0.631 98 A CB -1.200 17.813 19.000 0.022 0.000 0.814 98 A HN 0.523 nan 8.150 nan 0.000 0.446 99 G N -0.293 108.557 108.800 0.084 0.000 2.433 99 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 99 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 99 G C 1.170 176.146 174.900 0.126 0.000 1.186 99 G CA 1.225 46.403 45.100 0.131 0.000 0.779 99 G HN 0.446 nan 8.290 nan 0.000 0.543 100 D N 0.430 120.874 120.400 0.073 0.000 2.144 100 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 100 D C 2.504 178.808 176.300 0.006 0.000 0.984 100 D CA 0.379 54.399 54.000 0.033 0.000 0.834 100 D CB -0.168 40.648 40.800 0.027 0.000 0.955 100 D HN 0.359 nan 8.370 nan 0.000 0.465 101 I N 0.125 120.722 120.570 0.046 0.000 2.286 101 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 101 I C 2.131 178.258 176.117 0.017 0.000 1.115 101 I CA 0.549 61.879 61.300 0.050 0.000 1.392 101 I CB -0.137 37.929 38.000 0.110 0.000 1.065 101 I HN -0.065 nan 8.210 nan 0.000 0.418 102 F N 1.791 121.668 119.950 -0.121 0.000 2.134 102 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 102 F C 2.476 178.068 175.800 -0.347 0.000 1.097 102 F CA 1.950 59.833 58.000 -0.195 0.000 1.264 102 F CB -0.443 38.487 39.000 -0.116 0.000 1.001 102 F HN 0.085 nan 8.300 nan 0.000 0.479 103 E N 0.369 120.265 120.200 -0.507 0.000 2.046 103 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 103 E C 2.416 178.611 176.600 -0.675 0.000 0.982 103 E CA 1.507 57.390 56.400 -0.861 0.000 0.800 103 E CB -0.303 29.214 29.700 -0.305 0.000 0.756 103 E HN 0.523 nan 8.360 nan 0.000 0.449 104 I N 0.667 121.029 120.570 -0.348 0.000 2.142 104 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 104 I C 2.538 178.482 176.117 -0.289 0.000 1.078 104 I CA 0.724 61.871 61.300 -0.256 0.000 1.343 104 I CB -0.213 37.704 38.000 -0.139 0.000 1.046 104 I HN 0.010 nan 8.210 nan 0.000 0.405 105 V N 0.352 120.095 119.914 -0.286 0.000 2.231 105 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 105 V C 2.527 178.456 176.094 -0.275 0.000 1.054 105 V CA 2.471 64.583 62.300 -0.312 0.000 1.015 105 V CB -0.801 30.817 31.823 -0.341 0.000 0.638 105 V HN 0.409 nan 8.190 nan 0.000 0.444 106 S N -0.004 115.471 115.700 -0.375 0.000 2.383 106 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 106 S C 2.127 176.538 174.600 -0.314 0.000 1.030 106 S CA 1.725 59.723 58.200 -0.337 0.000 1.002 106 S CB -0.363 62.427 63.200 -0.683 0.000 0.829 106 S HN 0.610 nan 8.310 nan 0.000 0.467 107 S N 1.415 116.864 115.700 -0.419 0.000 2.423 107 S HA 0.076 4.546 4.470 -0.000 0.000 0.231 107 S C 2.179 176.729 174.600 -0.083 0.000 1.014 107 S CA 0.777 58.856 58.200 -0.201 0.000 0.965 107 S CB -0.336 62.756 63.200 -0.180 0.000 0.785 107 S HN 0.619 nan 8.310 nan 0.000 0.495 108 A N 1.035 123.776 122.820 -0.132 0.000 1.929 108 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 108 A C 2.261 179.824 177.584 -0.036 0.000 1.176 108 A CA 0.961 52.944 52.037 -0.091 0.000 0.628 108 A CB -0.707 18.189 19.000 -0.174 0.000 0.816 108 A HN 0.327 nan 8.150 nan 0.000 0.444 109 V N 0.088 119.976 119.914 -0.043 0.000 2.332 109 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 109 V C 2.619 178.749 176.094 0.060 0.000 1.055 109 V CA 2.382 64.706 62.300 0.041 0.000 1.038 109 V CB -0.720 31.152 31.823 0.082 0.000 0.651 109 V HN 0.589 nan 8.190 nan 0.000 0.450 110 M N -1.461 118.146 119.600 0.013 0.000 2.229 110 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 110 M C 2.120 178.531 176.300 0.185 0.000 1.063 110 M CA 1.704 57.006 55.300 0.002 0.000 1.114 110 M CB -0.389 31.994 32.600 -0.362 0.000 1.387 110 M HN 0.608 nan 8.290 nan 0.000 0.420 111 W N 2.048 123.330 121.300 -0.031 0.000 2.355 111 W HA -0.209 4.451 4.660 0.000 0.000 0.309 111 W C 1.613 178.120 176.519 -0.020 0.000 1.206 111 W CA 1.728 59.078 57.345 0.009 0.000 1.284 111 W CB -0.600 28.838 29.460 -0.036 0.000 1.145 111 W HN 0.262 nan 8.180 nan 0.000 0.502 112 N N 0.433 119.178 118.700 0.075 0.000 2.104 112 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 112 N C 1.841 177.308 175.510 -0.073 0.000 1.024 112 N CA 2.252 55.136 53.050 -0.278 0.000 0.853 112 N CB -1.195 36.605 38.487 -1.146 0.000 1.008 112 N HN 0.077 nan 8.380 nan 0.000 0.424 113 C N 0.697 120.069 119.300 0.121 0.000 2.393 113 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 113 C C 2.836 178.003 174.990 0.294 0.000 1.215 113 C CA 0.843 59.997 59.018 0.227 0.000 1.743 113 C CB -1.393 26.268 27.740 -0.132 0.000 2.044 113 C HN 0.507 nan 8.230 nan 0.000 0.464 114 A N 0.402 123.336 122.820 0.191 0.000 1.940 114 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 114 A C 2.345 180.024 177.584 0.158 0.000 1.176 114 A CA 2.247 54.368 52.037 0.140 0.000 0.631 114 A CB -0.862 18.160 19.000 0.038 0.000 0.814 114 A HN 0.620 nan 8.150 nan 0.000 0.446 115 A N -0.363 122.473 122.820 0.025 0.000 1.873 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 115 A C 2.253 179.924 177.584 0.145 0.000 1.186 115 A CA 1.741 53.791 52.037 0.021 0.000 0.616 115 A CB -0.498 18.465 19.000 -0.060 0.000 0.823 115 A HN 0.546 nan 8.150 nan 0.000 0.442 116 R N -1.322 119.308 120.500 0.215 0.000 2.081 116 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 116 R C 2.174 178.683 176.300 0.348 0.000 1.131 116 R CA 1.669 57.887 56.100 0.196 0.000 0.960 116 R CB -0.402 30.001 30.300 0.172 0.000 0.856 116 R HN 0.821 nan 8.270 nan 0.000 0.436 117 W N 1.803 123.315 121.300 0.354 0.000 2.333 117 W HA -0.218 4.442 4.660 -0.000 0.000 0.316 117 W C 1.129 177.754 176.519 0.176 0.000 1.215 117 W CA 1.599 59.142 57.345 0.330 0.000 1.278 117 W CB -0.563 29.032 29.460 0.226 0.000 1.154 117 W HN 0.174 nan 8.180 nan 0.000 0.486 118 N N 0.455 119.345 118.700 0.317 0.000 2.104 118 N HA -0.191 4.548 4.740 -0.000 0.000 0.190 118 N C 1.986 177.526 175.510 0.049 0.000 1.024 118 N CA 1.903 55.050 53.050 0.161 0.000 0.853 118 N CB -1.055 37.548 38.487 0.193 0.000 1.008 118 N HN 0.100 nan 8.380 nan 0.000 0.424 119 S N 0.737 116.484 115.700 0.078 0.000 2.365 119 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 119 S C 1.888 176.495 174.600 0.013 0.000 1.039 119 S CA 0.872 59.102 58.200 0.049 0.000 1.033 119 S CB -0.367 62.866 63.200 0.055 0.000 0.887 119 S HN 0.260 nan 8.310 nan 0.000 0.447 120 L N 1.401 122.631 121.223 0.011 0.000 2.046 120 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 120 L C 2.277 179.034 176.870 -0.189 0.000 1.077 120 L CA 1.871 56.678 54.840 -0.054 0.000 0.747 120 L CB -0.604 41.431 42.059 -0.040 0.000 0.896 120 L HN 0.317 nan 8.230 nan 0.000 0.432 121 M N -0.562 118.863 119.600 -0.291 0.000 2.229 121 M HA -0.044 4.435 4.480 -0.000 0.000 0.264 121 M C 1.970 178.199 176.300 -0.118 0.000 1.063 121 M CA 1.548 56.685 55.300 -0.271 0.000 1.114 121 M CB -1.054 31.379 32.600 -0.279 0.000 1.387 121 M HN 0.378 nan 8.290 nan 0.000 0.420 122 V N -2.781 117.096 119.914 -0.062 0.000 3.646 122 V HA 0.464 4.584 4.120 -0.000 0.000 0.277 122 V C 1.148 177.228 176.094 -0.023 0.000 1.274 122 V CA 0.532 62.818 62.300 -0.022 0.000 1.164 122 V CB -1.029 30.803 31.823 0.014 0.000 0.926 122 V HN 0.625 nan 8.190 nan 0.000 0.442 123 G N 0.764 109.538 108.800 -0.042 0.000 2.142 123 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 123 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 123 G C 0.137 175.030 174.900 -0.013 0.000 1.015 123 G CA 0.371 45.451 45.100 -0.033 0.000 0.716 123 G HN 0.631 nan 8.290 nan 0.000 0.508 124 E N -0.051 120.147 120.200 -0.003 0.000 2.451 124 E HA 0.446 4.796 4.350 -0.000 0.000 0.194 124 E C 1.489 178.103 176.600 0.024 0.000 1.027 124 E CA 0.255 56.661 56.400 0.011 0.000 0.914 124 E CB 0.421 30.131 29.700 0.016 0.000 1.054 124 E HN 1.511 nan 8.360 nan 0.000 0.461 125 G N 1.694 110.514 108.800 0.032 0.000 2.782 125 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 125 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 125 G C -1.145 173.853 174.900 0.162 0.000 1.372 125 G CA -0.362 44.782 45.100 0.075 0.000 0.862 125 G HN 0.281 nan 8.290 nan 0.000 0.547 126 W N 1.877 123.140 121.300 -0.061 0.000 2.417 126 W HA 0.647 5.307 4.660 -0.000 0.000 0.315 126 W C 0.391 176.897 176.519 -0.022 0.000 1.045 126 W CA -1.054 56.254 57.345 -0.061 0.000 1.221 126 W CB 0.975 30.381 29.460 -0.091 0.000 1.309 126 W HN 0.774 nan 8.180 nan 0.000 0.453 127 R N 1.633 121.824 120.500 -0.515 0.000 2.707 127 R HA 0.060 4.400 4.340 -0.000 0.000 0.270 127 R C 1.244 177.267 176.300 -0.463 0.000 1.083 127 R CA 0.652 56.521 56.100 -0.385 0.000 1.182 127 R CB 0.915 31.048 30.300 -0.278 0.000 1.084 127 R HN 0.540 nan 8.270 nan 0.000 0.528 128 S N -0.537 115.032 115.700 -0.217 0.000 2.632 128 S HA 0.091 4.561 4.470 -0.000 0.000 0.237 128 S C -0.030 174.498 174.600 -0.119 0.000 1.037 128 S CA -0.500 57.612 58.200 -0.146 0.000 1.009 128 S CB 0.576 63.739 63.200 -0.063 0.000 0.974 128 S HN 0.547 nan 8.310 nan 0.000 0.544 129 Q N 2.392 122.136 119.800 -0.094 0.000 2.381 129 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 129 Q C -2.725 173.258 176.000 -0.027 0.000 1.030 129 Q CA -1.904 53.865 55.803 -0.058 0.000 0.772 129 Q CB 1.726 30.454 28.738 -0.017 0.000 1.232 129 Q HN 0.303 nan 8.270 nan 0.000 0.476 130 P HA 0.174 nan 4.420 nan 0.000 0.289 130 P C -0.744 176.362 177.300 -0.323 0.000 1.299 130 P CA -0.600 62.365 63.100 -0.224 0.000 0.766 130 P CB 0.721 32.230 31.700 -0.318 0.000 1.226 131 R N 0.103 120.378 120.500 -0.376 0.000 2.202 131 R HA 0.406 4.746 4.340 -0.000 0.000 0.334 131 R C -0.795 175.246 176.300 -0.433 0.000 1.036 131 R CA -0.047 55.889 56.100 -0.274 0.000 0.878 131 R CB 0.059 30.270 30.300 -0.148 0.000 1.067 131 R HN 0.475 nan 8.270 nan 0.000 0.457 132 Y N -0.118 120.241 120.300 0.098 0.000 2.485 132 Y HA 0.209 4.759 4.550 -0.000 0.000 0.345 132 Y C 0.409 176.486 175.900 0.296 0.000 0.998 132 Y CA -0.864 57.351 58.100 0.192 0.000 1.059 132 Y CB 2.068 40.650 38.460 0.202 0.000 1.234 132 Y HN 0.482 nan 8.280 nan 0.000 0.461 133 S N 2.500 118.386 115.700 0.309 0.000 2.544 133 S HA 0.073 4.543 4.470 -0.000 0.000 0.290 133 S C 0.263 174.777 174.600 -0.144 0.000 1.276 133 S CA -0.423 57.836 58.200 0.099 0.000 1.075 133 S CB -0.007 63.227 63.200 0.056 0.000 0.849 133 S HN 0.508 nan 8.310 nan 0.000 0.494 134 R N 3.257 123.556 120.500 -0.336 0.000 2.522 134 R HA 0.103 4.443 4.340 -0.000 0.000 0.284 134 R C -2.536 173.337 176.300 -0.710 0.000 1.032 134 R CA -1.219 54.300 56.100 -0.969 0.000 1.049 134 R CB -0.068 29.860 30.300 -0.620 0.000 0.956 134 R HN 0.293 nan 8.270 nan 0.000 0.422 135 P HA 0.007 nan 4.420 nan 0.000 0.268 135 P C 0.052 177.142 177.300 -0.349 0.000 1.204 135 P CA 0.107 62.916 63.100 -0.486 0.000 0.768 135 P CB 1.083 32.465 31.700 -0.529 0.000 0.842 136 T N -0.092 114.342 114.554 -0.200 0.000 3.107 136 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 136 T C 0.582 175.206 174.700 -0.127 0.000 1.096 136 T CA -0.145 61.862 62.100 -0.155 0.000 1.012 136 T CB -0.278 68.526 68.868 -0.105 0.000 0.977 136 T HN 0.128 nan 8.240 nan 0.000 0.527 137 L N 3.365 124.517 121.223 -0.117 0.000 2.380 137 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 137 L C -0.046 176.742 176.870 -0.137 0.000 1.138 137 L CA -0.320 54.472 54.840 -0.080 0.000 0.832 137 L CB 0.767 42.842 42.059 0.027 0.000 1.124 137 L HN 0.158 nan 8.230 nan 0.000 0.454 138 S N 6.082 121.723 115.700 -0.098 0.000 2.571 138 S HA 0.143 4.613 4.470 -0.000 0.000 0.297 138 S C -2.220 172.303 174.600 -0.129 0.000 1.234 138 S CA -0.803 57.334 58.200 -0.104 0.000 1.120 138 S CB -0.576 62.583 63.200 -0.069 0.000 0.923 138 S HN 0.547 nan 8.310 nan 0.000 0.504 139 P HA 0.154 nan 4.420 nan 0.000 0.263 139 P C -0.235 176.994 177.300 -0.119 0.000 1.175 139 P CA 0.311 63.297 63.100 -0.191 0.000 0.761 139 P CB 0.485 32.083 31.700 -0.170 0.000 0.794 140 S N 2.907 118.542 115.700 -0.109 0.000 2.542 140 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 140 S C -2.490 172.090 174.600 -0.034 0.000 1.148 140 S CA -1.210 56.957 58.200 -0.054 0.000 0.886 140 S CB 1.190 64.371 63.200 -0.031 0.000 1.109 140 S HN 0.066 nan 8.310 nan 0.000 0.458 141 P HA 0.175 nan 4.420 nan 0.000 0.233 141 P C 0.542 177.856 177.300 0.024 0.000 1.167 141 P CA 0.473 63.578 63.100 0.009 0.000 0.770 141 P CB 0.044 31.752 31.700 0.013 0.000 0.837 142 R N -0.617 119.894 120.500 0.018 0.000 2.334 142 R HA 0.214 4.554 4.340 -0.000 0.000 0.220 142 R C 1.226 177.551 176.300 0.042 0.000 0.917 142 R CA 0.149 56.261 56.100 0.020 0.000 1.073 142 R CB 0.043 30.347 30.300 0.007 0.000 1.056 142 R HN 0.123 nan 8.270 nan 0.000 0.506 143 R N 0.000 120.546 120.500 0.076 0.000 2.577 143 R HA 0.140 4.479 4.340 -0.000 0.000 0.344 143 R C -0.110 176.371 176.300 0.302 0.000 1.037 143 R CA -0.131 56.067 56.100 0.163 0.000 1.102 143 R CB 0.683 31.093 30.300 0.182 0.000 1.313 143 R HN 0.172 nan 8.270 nan 0.000 0.561 144 Q N 0.961 120.872 119.800 0.185 0.000 2.417 144 Q HA 0.256 4.596 4.340 -0.000 0.000 0.241 144 Q C -0.120 175.946 176.000 0.110 0.000 1.008 144 Q CA -0.027 55.901 55.803 0.208 0.000 0.901 144 Q CB 1.539 30.335 28.738 0.097 0.000 1.259 144 Q HN 0.037 nan 8.270 nan 0.000 0.489 145 V N -2.617 117.339 119.914 0.070 0.000 3.078 145 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 145 V C -1.328 174.674 176.094 -0.155 0.000 1.138 145 V CA -1.103 61.164 62.300 -0.056 0.000 1.007 145 V CB 1.827 33.609 31.823 -0.068 0.000 1.045 145 V HN 0.785 nan 8.190 nan 0.000 0.432 146 A N 2.056 124.747 122.820 -0.215 0.000 2.318 146 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 146 A C -0.637 176.900 177.584 -0.078 0.000 1.159 146 A CA -0.694 51.165 52.037 -0.297 0.000 0.799 146 A CB 1.565 20.228 19.000 -0.562 0.000 1.194 146 A HN 1.328 nan 8.150 nan 0.000 0.479 147 V N 4.022 123.940 119.914 0.007 0.000 2.385 147 V HA 0.270 4.390 4.120 -0.000 0.000 0.269 147 V C -0.266 175.983 176.094 0.258 0.000 1.043 147 V CA 0.049 62.420 62.300 0.119 0.000 0.906 147 V CB 0.661 32.580 31.823 0.160 0.000 0.995 147 V HN 0.686 nan 8.190 nan 0.000 0.467 148 L N 5.074 126.381 121.223 0.140 0.000 2.301 148 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 148 L C 0.257 177.154 176.870 0.045 0.000 1.022 148 L CA -0.508 54.421 54.840 0.149 0.000 0.854 148 L CB 1.064 43.182 42.059 0.100 0.000 1.226 148 L HN 0.524 nan 8.230 nan 0.000 0.429 149 N N 4.738 123.472 118.700 0.058 0.000 2.416 149 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 149 N C -0.738 174.693 175.510 -0.133 0.000 1.195 149 N CA 0.076 53.106 53.050 -0.033 0.000 0.943 149 N CB 0.561 39.022 38.487 -0.044 0.000 1.115 149 N HN 0.503 nan 8.380 nan 0.000 0.481 150 L N 5.215 126.299 121.223 -0.231 0.000 2.350 150 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 150 L C -1.635 174.981 176.870 -0.423 0.000 1.099 150 L CA -1.725 52.801 54.840 -0.524 0.000 0.808 150 L CB 1.166 42.976 42.059 -0.415 0.000 1.149 150 L HN 0.428 nan 8.230 nan 0.000 0.442 151 P HA 0.191 nan 4.420 nan 0.000 0.276 151 P C -0.884 176.367 177.300 -0.082 0.000 1.244 151 P CA -0.714 62.204 63.100 -0.304 0.000 0.801 151 P CB 0.707 32.180 31.700 -0.379 0.000 1.006 152 R N 0.641 121.131 120.500 -0.016 0.000 2.585 152 R HA 0.115 4.454 4.340 -0.000 0.000 0.275 152 R C 0.879 177.218 176.300 0.066 0.000 1.018 152 R CA 0.746 56.867 56.100 0.036 0.000 1.072 152 R CB -0.284 30.036 30.300 0.034 0.000 0.953 152 R HN 0.638 nan 8.270 nan 0.000 0.419 153 S N 1.261 117.014 115.700 0.088 0.000 2.372 153 S HA -0.204 4.266 4.470 -0.000 0.000 0.257 153 S C 0.102 174.773 174.600 0.118 0.000 1.282 153 S CA 0.476 58.729 58.200 0.087 0.000 1.305 153 S CB -1.030 62.214 63.200 0.073 0.000 1.614 153 S HN 0.565 nan 8.310 nan 0.000 0.631 154 F N 3.328 123.256 119.950 -0.037 0.000 2.589 154 F HA 0.400 4.926 4.527 -0.001 0.000 0.352 154 F C 0.439 176.240 175.800 0.001 0.000 1.168 154 F CA 0.543 58.514 58.000 -0.048 0.000 1.353 154 F CB 0.496 39.424 39.000 -0.120 0.000 1.116 154 F HN 0.201 nan 8.300 nan 0.000 0.608 155 D N 6.259 126.154 120.400 -0.842 0.000 2.471 155 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 155 D C 0.877 176.603 176.300 -0.956 0.000 1.116 155 D CA -0.592 53.007 54.000 -0.668 0.000 0.853 155 D CB 0.390 40.907 40.800 -0.471 0.000 1.123 155 D HN 0.664 nan 8.370 nan 0.000 0.540 156 W N 3.551 124.612 121.300 -0.398 0.000 2.364 156 W HA -0.134 4.526 4.660 0.001 0.000 0.281 156 W C 0.461 176.909 176.519 -0.118 0.000 1.219 156 W CA 0.220 57.482 57.345 -0.139 0.000 1.220 156 W CB -0.986 28.520 29.460 0.078 0.000 1.127 156 W HN 0.164 nan 8.180 nan 0.000 0.556 157 V N 2.741 122.122 119.914 -0.887 0.000 2.688 157 V HA -0.321 3.799 4.120 -0.000 0.000 0.256 157 V C 2.944 178.879 176.094 -0.264 0.000 1.084 157 V CA 2.521 64.404 62.300 -0.695 0.000 1.103 157 V CB -1.129 30.209 31.823 -0.809 0.000 0.688 157 V HN 0.435 nan 8.190 nan 0.000 0.480 158 S N -0.476 115.056 115.700 -0.280 0.000 2.515 158 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 158 S C 1.764 176.417 174.600 0.087 0.000 0.987 158 S CA 0.887 59.017 58.200 -0.117 0.000 0.936 158 S CB -0.424 62.666 63.200 -0.184 0.000 0.766 158 S HN 0.578 nan 8.310 nan 0.000 0.528 159 L N 0.493 121.827 121.223 0.186 0.000 2.156 159 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 159 L C 1.002 177.975 176.870 0.172 0.000 1.095 159 L CA 0.344 55.345 54.840 0.268 0.000 0.770 159 L CB -0.501 41.763 42.059 0.342 0.000 0.914 159 L HN 0.293 nan 8.230 nan 0.000 0.439 160 L N 0.934 122.238 121.223 0.134 0.000 2.461 160 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 160 L C 0.357 177.266 176.870 0.064 0.000 1.197 160 L CA -0.474 54.426 54.840 0.101 0.000 0.836 160 L CB 0.556 42.668 42.059 0.089 0.000 1.105 160 L HN -0.079 nan 8.230 nan 0.000 0.477 161 V N 0.788 120.732 119.914 0.051 0.000 2.901 161 V HA 0.010 4.130 4.120 -0.000 0.000 0.307 161 V C -1.666 174.442 176.094 0.023 0.000 1.084 161 V CA -0.971 61.348 62.300 0.032 0.000 1.184 161 V CB -0.027 31.808 31.823 0.019 0.000 0.941 161 V HN 0.655 nan 8.190 nan 0.000 0.493 162 P HA -0.153 nan 4.420 nan 0.000 0.216 162 P C 1.619 178.924 177.300 0.008 0.000 1.150 162 P CA 1.597 64.704 63.100 0.010 0.000 0.843 162 P CB 0.224 31.931 31.700 0.010 0.000 0.787 163 E N -0.503 119.702 120.200 0.008 0.000 2.130 163 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 163 E C 1.906 178.511 176.600 0.008 0.000 0.998 163 E CA 1.742 58.146 56.400 0.007 0.000 0.806 163 E CB -0.782 28.921 29.700 0.006 0.000 0.738 163 E HN 0.119 nan 8.360 nan 0.000 0.459 164 S N -0.116 115.591 115.700 0.012 0.000 2.414 164 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 164 S C 1.737 176.340 174.600 0.006 0.000 1.022 164 S CA 0.623 58.832 58.200 0.014 0.000 0.958 164 S CB -0.107 63.111 63.200 0.029 0.000 0.797 164 S HN 0.327 nan 8.310 nan 0.000 0.493 165 Q N 0.922 120.721 119.800 -0.002 0.000 2.224 165 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 165 Q C 1.840 177.833 176.000 -0.011 0.000 0.970 165 Q CA 0.936 56.726 55.803 -0.022 0.000 0.865 165 Q CB -0.152 28.568 28.738 -0.031 0.000 0.922 165 Q HN 0.645 nan 8.270 nan 0.000 0.445 166 E N 0.134 120.335 120.200 0.000 0.000 2.106 166 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 166 E C 2.128 178.741 176.600 0.022 0.000 0.984 166 E CA 1.133 57.537 56.400 0.008 0.000 0.806 166 E CB 0.048 29.753 29.700 0.008 0.000 0.750 166 E HN 0.117 nan 8.360 nan 0.000 0.458 167 V N 1.809 121.735 119.914 0.021 0.000 2.332 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 167 V C 2.267 178.401 176.094 0.068 0.000 1.055 167 V CA 1.616 63.935 62.300 0.031 0.000 1.038 167 V CB -0.482 31.345 31.823 0.006 0.000 0.651 167 V HN 0.262 nan 8.190 nan 0.000 0.450 168 I N -0.456 120.145 120.570 0.052 0.000 2.163 168 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 168 I C 2.692 178.879 176.117 0.117 0.000 1.081 168 I CA 1.273 62.632 61.300 0.098 0.000 1.353 168 I CB -0.535 37.474 38.000 0.015 0.000 1.054 168 I HN 0.270 nan 8.210 nan 0.000 0.407 169 E N 0.832 121.057 120.200 0.042 0.000 2.118 169 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 169 E C 1.949 178.571 176.600 0.035 0.000 0.992 169 E CA 1.441 57.852 56.400 0.019 0.000 0.804 169 E CB -0.329 29.367 29.700 -0.006 0.000 0.741 169 E HN 0.604 nan 8.360 nan 0.000 0.458 170 E N -0.238 120.000 120.200 0.063 0.000 2.152 170 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 170 E C 1.960 178.625 176.600 0.109 0.000 0.983 170 E CA 0.444 56.883 56.400 0.066 0.000 0.818 170 E CB -0.222 29.517 29.700 0.064 0.000 0.758 170 E HN 0.160 nan 8.360 nan 0.000 0.467 171 F N 1.891 121.835 119.950 -0.010 0.000 2.146 171 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 171 F C 2.126 177.923 175.800 -0.006 0.000 1.096 171 F CA 1.520 59.517 58.000 -0.005 0.000 1.275 171 F CB -0.127 38.870 39.000 -0.005 0.000 1.008 171 F HN -0.105 nan 8.300 nan 0.000 0.480 172 R N 0.118 120.529 120.500 -0.148 0.000 2.092 172 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 172 R C 2.465 178.659 176.300 -0.177 0.000 1.119 172 R CA 1.049 57.005 56.100 -0.241 0.000 0.970 172 R CB -0.833 29.404 30.300 -0.104 0.000 0.864 172 R HN 0.369 nan 8.270 nan 0.000 0.440 173 A N 1.043 123.805 122.820 -0.096 0.000 1.908 173 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 173 A C 2.412 179.947 177.584 -0.082 0.000 1.181 173 A CA 1.840 53.836 52.037 -0.068 0.000 0.627 173 A CB -1.252 17.729 19.000 -0.030 0.000 0.818 173 A HN 0.461 nan 8.150 nan 0.000 0.445 174 G N -0.160 108.584 108.800 -0.093 0.000 2.446 174 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 174 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 174 G C 1.559 176.379 174.900 -0.134 0.000 1.168 174 G CA 1.100 46.146 45.100 -0.090 0.000 0.771 174 G HN 0.441 nan 8.290 nan 0.000 0.551 175 L N -0.389 120.692 121.223 -0.237 0.000 2.046 175 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 175 L C 3.185 179.977 176.870 -0.129 0.000 1.077 175 L CA 1.014 55.722 54.840 -0.220 0.000 0.747 175 L CB -0.342 41.522 42.059 -0.326 0.000 0.896 175 L HN 0.172 nan 8.230 nan 0.000 0.432 176 R N 0.310 120.742 120.500 -0.114 0.000 2.120 176 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 176 R C 2.133 178.400 176.300 -0.055 0.000 1.123 176 R CA 1.068 57.123 56.100 -0.075 0.000 0.975 176 R CB -0.160 30.101 30.300 -0.065 0.000 0.866 176 R HN 0.348 nan 8.270 nan 0.000 0.446 177 K N 0.243 120.611 120.400 -0.053 0.000 2.442 177 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 177 K C 0.417 176.998 176.600 -0.033 0.000 1.044 177 K CA 0.831 57.096 56.287 -0.036 0.000 0.948 177 K CB 0.171 32.653 32.500 -0.031 0.000 0.762 177 K HN 0.146 nan 8.250 nan 0.000 0.472 178 D N -0.415 119.960 120.400 -0.041 0.000 2.440 178 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 178 D C 0.570 176.851 176.300 -0.032 0.000 1.150 178 D CA 0.211 54.191 54.000 -0.033 0.000 0.832 178 D CB 0.941 41.721 40.800 -0.034 0.000 0.992 178 D HN 0.267 nan 8.370 nan 0.000 0.502 179 G N 1.357 110.136 108.800 -0.035 0.000 2.221 179 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 179 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 179 G C 0.144 175.024 174.900 -0.035 0.000 1.041 179 G CA 0.338 45.419 45.100 -0.032 0.000 0.807 179 G HN 0.319 nan 8.290 nan 0.000 0.502 180 L N -1.213 119.981 121.223 -0.049 0.000 2.279 180 L HA 0.959 5.299 4.340 -0.000 0.000 0.262 180 L C 0.840 177.670 176.870 -0.067 0.000 1.019 180 L CA -0.679 54.130 54.840 -0.051 0.000 0.823 180 L CB 2.091 44.115 42.059 -0.059 0.000 1.358 180 L HN 0.293 nan 8.230 nan 0.000 0.432 181 G N 0.003 108.770 108.800 -0.055 0.000 2.766 181 G HA2 0.648 4.608 3.960 -0.000 0.000 0.288 181 G HA3 0.648 4.608 3.960 -0.000 0.000 0.288 181 G C -2.074 172.805 174.900 -0.035 0.000 1.408 181 G CA -0.374 44.691 45.100 -0.060 0.000 0.852 181 G HN 0.340 nan 8.290 nan 0.000 0.487 182 L N 1.062 122.274 121.223 -0.018 0.000 2.448 182 L HA 0.442 4.782 4.340 -0.000 0.000 0.257 182 L C -2.404 174.500 176.870 0.057 0.000 1.504 182 L CA -1.172 53.701 54.840 0.055 0.000 0.852 182 L CB 1.200 43.313 42.059 0.090 0.000 1.051 182 L HN 0.268 nan 8.230 nan 0.000 0.518 183 P HA 0.376 nan 4.420 nan 0.000 0.270 183 P C -0.711 176.634 177.300 0.076 0.000 1.223 183 P CA 0.002 63.122 63.100 0.034 0.000 0.785 183 P CB 0.586 32.311 31.700 0.042 0.000 0.923 184 T N -2.278 112.271 114.554 -0.009 0.000 2.887 184 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 184 T C 0.229 174.947 174.700 0.029 0.000 1.021 184 T CA -0.578 61.537 62.100 0.024 0.000 1.000 184 T CB 1.827 70.482 68.868 -0.355 0.000 1.034 184 T HN 0.293 nan 8.240 nan 0.000 0.467 185 S N 0.996 116.828 115.700 0.220 0.000 4.213 185 S HA 0.776 5.246 4.470 -0.000 0.000 0.198 185 S C 0.005 174.811 174.600 0.343 0.000 0.970 185 S CA 0.005 58.331 58.200 0.209 0.000 1.707 185 S CB 0.753 64.091 63.200 0.231 0.000 0.685 185 S HN 1.160 nan 8.310 nan 0.000 0.736 186 T N 1.698 116.482 114.554 0.383 0.000 2.957 186 T HA 0.575 4.925 4.350 -0.000 0.000 0.336 186 T C -3.113 171.754 174.700 0.278 0.000 1.462 186 T CA -1.209 61.143 62.100 0.421 0.000 1.073 186 T CB 1.586 70.697 68.868 0.404 0.000 1.319 186 T HN 0.413 nan 8.240 nan 0.000 0.485 187 P HA 0.432 nan 4.420 nan 0.000 0.279 187 P C 0.051 177.348 177.300 -0.007 0.000 1.276 187 P CA -0.201 62.919 63.100 0.033 0.000 0.801 187 P CB 0.918 32.430 31.700 -0.314 0.000 1.127 188 D N -0.840 119.518 120.400 -0.070 0.000 2.219 188 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 188 D C 0.575 176.838 176.300 -0.061 0.000 0.970 188 D CA 1.314 55.302 54.000 -0.020 0.000 0.851 188 D CB 0.269 41.119 40.800 0.083 0.000 0.943 188 D HN 0.205 nan 8.370 nan 0.000 0.488 189 L N -0.678 120.441 121.223 -0.175 0.000 2.505 189 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 189 L C -2.086 174.635 176.870 -0.247 0.000 0.952 189 L CA -0.586 54.154 54.840 -0.167 0.000 0.840 189 L CB 2.139 44.126 42.059 -0.121 0.000 1.358 189 L HN -0.202 nan 8.230 nan 0.000 0.409 190 A N 3.996 126.721 122.820 -0.158 0.000 2.374 190 A HA 0.762 5.082 4.320 -0.000 0.000 0.305 190 A C -1.463 176.060 177.584 -0.101 0.000 1.053 190 A CA -0.500 51.445 52.037 -0.154 0.000 0.726 190 A CB 1.848 20.811 19.000 -0.061 0.000 1.229 190 A HN 0.403 nan 8.150 nan 0.000 0.431 191 V N 3.323 123.164 119.914 -0.121 0.000 2.370 191 V HA 0.561 4.681 4.120 -0.000 0.000 0.279 191 V C 0.192 176.268 176.094 -0.031 0.000 1.029 191 V CA -0.340 61.930 62.300 -0.049 0.000 0.870 191 V CB 0.936 32.755 31.823 -0.005 0.000 0.984 191 V HN 1.069 nan 8.190 nan 0.000 0.451 192 V N 3.183 123.079 119.914 -0.030 0.000 2.914 192 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 192 V C -0.123 175.940 176.094 -0.053 0.000 1.084 192 V CA -0.956 61.327 62.300 -0.029 0.000 0.963 192 V CB 1.909 33.726 31.823 -0.011 0.000 1.025 192 V HN 0.443 nan 8.190 nan 0.000 0.432 193 V N 3.980 123.871 119.914 -0.038 0.000 2.694 193 V HA 0.050 4.170 4.120 -0.000 0.000 0.306 193 V C 0.578 176.627 176.094 -0.075 0.000 1.054 193 V CA 0.072 62.347 62.300 -0.042 0.000 1.161 193 V CB 0.660 32.470 31.823 -0.022 0.000 0.916 193 V HN 0.801 nan 8.190 nan 0.000 0.490 194 L N 9.320 130.481 121.223 -0.103 0.000 2.477 194 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 194 L C -2.068 174.753 176.870 -0.081 0.000 1.157 194 L CA -1.216 53.529 54.840 -0.159 0.000 0.889 194 L CB 0.397 42.332 42.059 -0.206 0.000 1.158 194 L HN 0.460 nan 8.230 nan 0.000 0.473 195 P HA 0.022 nan 4.420 nan 0.000 0.266 195 P C 0.494 177.716 177.300 -0.130 0.000 1.195 195 P CA -0.088 62.940 63.100 -0.120 0.000 0.768 195 P CB 0.487 32.054 31.700 -0.220 0.000 0.838 196 E N 2.502 122.635 120.200 -0.111 0.000 2.095 196 E HA -0.310 4.040 4.350 -0.000 0.000 0.212 196 E C 1.624 178.170 176.600 -0.089 0.000 1.044 196 E CA 1.830 58.183 56.400 -0.077 0.000 0.857 196 E CB -0.197 29.461 29.700 -0.070 0.000 0.764 196 E HN 0.659 nan 8.360 nan 0.000 0.462 197 E N 0.248 120.320 120.200 -0.213 0.000 2.331 197 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 197 E C 1.540 178.112 176.600 -0.047 0.000 1.008 197 E CA 1.188 57.458 56.400 -0.217 0.000 0.843 197 E CB -0.448 29.017 29.700 -0.391 0.000 0.761 197 E HN 0.458 nan 8.360 nan 0.000 0.507 198 F N 0.568 120.558 119.950 0.066 0.000 2.678 198 F HA 0.212 4.739 4.527 -0.000 0.000 0.305 198 F C 2.037 177.918 175.800 0.134 0.000 1.090 198 F CA -0.505 57.580 58.000 0.142 0.000 1.272 198 F CB 0.383 39.473 39.000 0.149 0.000 1.060 198 F HN -0.116 nan 8.300 nan 0.000 0.576 199 Q N 0.537 120.462 119.800 0.208 0.000 2.500 199 Q HA -0.087 4.253 4.340 -0.000 0.000 0.213 199 Q C 0.713 176.803 176.000 0.151 0.000 0.974 199 Q CA 0.837 56.725 55.803 0.140 0.000 0.918 199 Q CB -0.259 28.518 28.738 0.065 0.000 0.980 199 Q HN 0.557 nan 8.270 nan 0.000 0.505 200 N N 0.423 119.227 118.700 0.174 0.000 2.204 200 N HA 0.033 4.772 4.740 -0.000 0.000 0.219 200 N C -1.023 174.585 175.510 0.163 0.000 1.151 200 N CA -0.237 52.896 53.050 0.139 0.000 0.867 200 N CB 0.725 39.272 38.487 0.101 0.000 1.043 200 N HN 0.067 nan 8.380 nan 0.000 0.516 201 D N 1.292 121.843 120.400 0.251 0.000 2.295 201 D HA 0.072 4.712 4.640 -0.000 0.000 0.248 201 D C 0.919 177.304 176.300 0.141 0.000 1.154 201 D CA 0.054 54.178 54.000 0.207 0.000 0.857 201 D CB 1.134 42.103 40.800 0.282 0.000 1.117 201 D HN 0.103 nan 8.370 nan 0.000 0.468 202 E N 1.845 122.068 120.200 0.039 0.000 2.265 202 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 202 E C 1.843 178.404 176.600 -0.066 0.000 0.996 202 E CA 0.637 57.044 56.400 0.011 0.000 0.832 202 E CB -0.152 29.548 29.700 -0.000 0.000 0.756 202 E HN 0.610 nan 8.360 nan 0.000 0.491 203 M N -1.553 117.911 119.600 -0.226 0.000 2.446 203 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 203 M C 1.114 177.145 176.300 -0.449 0.000 1.066 203 M CA 1.466 56.533 55.300 -0.388 0.000 1.087 203 M CB -0.422 31.809 32.600 -0.614 0.000 1.406 203 M HN 0.028 nan 8.290 nan 0.000 0.459 204 W N 0.879 122.144 121.300 -0.059 0.000 3.290 204 W HA 0.231 4.890 4.660 -0.001 0.000 0.287 204 W C 1.714 178.143 176.519 -0.149 0.000 1.288 204 W CA -0.370 56.874 57.345 -0.169 0.000 1.725 204 W CB 0.173 29.560 29.460 -0.121 0.000 1.103 204 W HN 0.165 nan 8.180 nan 0.000 0.670 205 R N 0.175 120.721 120.500 0.077 0.000 2.404 205 R HA 0.120 4.460 4.340 -0.000 0.000 0.237 205 R C 0.003 176.324 176.300 0.034 0.000 0.907 205 R CA 0.016 56.154 56.100 0.063 0.000 1.063 205 R CB 0.238 30.581 30.300 0.072 0.000 1.134 205 R HN 0.154 nan 8.270 nan 0.000 0.529 206 E N 1.896 122.110 120.200 0.024 0.000 2.289 206 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 206 E C -0.657 175.999 176.600 0.094 0.000 1.032 206 E CA -0.044 56.386 56.400 0.049 0.000 0.854 206 E CB 1.155 30.881 29.700 0.044 0.000 1.046 206 E HN 0.094 nan 8.360 nan 0.000 0.409 207 E N 2.345 122.587 120.200 0.070 0.000 2.313 207 E HA 0.265 4.615 4.350 -0.000 0.000 0.272 207 E C -0.050 176.593 176.600 0.072 0.000 1.038 207 E CA -0.461 55.976 56.400 0.062 0.000 0.863 207 E CB 1.040 30.741 29.700 0.001 0.000 1.060 207 E HN 0.425 nan 8.360 nan 0.000 0.402 208 I N -1.269 119.339 120.570 0.064 0.000 2.488 208 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 208 I C 0.666 176.777 176.117 -0.010 0.000 0.984 208 I CA -0.535 60.771 61.300 0.011 0.000 1.250 208 I CB 1.726 39.690 38.000 -0.059 0.000 1.389 208 I HN 0.493 nan 8.210 nan 0.000 0.488 209 A N 3.811 126.630 122.820 -0.001 0.000 2.081 209 A HA 0.623 4.943 4.320 -0.000 0.000 0.214 209 A C 1.067 178.667 177.584 0.026 0.000 1.158 209 A CA 0.818 52.867 52.037 0.020 0.000 0.724 209 A CB -0.508 18.504 19.000 0.020 0.000 0.826 209 A HN 1.142 nan 8.150 nan 0.000 0.463 210 G N -2.100 106.702 108.800 0.003 0.000 2.451 210 G HA2 0.439 4.399 3.960 -0.000 0.000 0.292 210 G HA3 0.439 4.399 3.960 -0.000 0.000 0.292 210 G C -0.967 173.929 174.900 -0.007 0.000 1.427 210 G CA -0.824 44.291 45.100 0.025 0.000 0.792 210 G HN 0.155 nan 8.290 nan 0.000 0.498 211 L N 2.402 123.646 121.223 0.035 0.000 2.990 211 L HA 0.247 4.587 4.340 -0.000 0.000 0.231 211 L C 1.570 178.451 176.870 0.019 0.000 1.341 211 L CA -0.370 54.473 54.840 0.005 0.000 1.208 211 L CB -0.590 41.490 42.059 0.036 0.000 1.571 211 L HN 0.755 nan 8.230 nan 0.000 0.453 212 T N -3.766 110.787 114.554 -0.001 0.000 2.724 212 T HA -0.048 4.302 4.350 -0.000 0.000 0.324 212 T C 1.277 175.964 174.700 -0.021 0.000 1.071 212 T CA -0.362 61.736 62.100 -0.003 0.000 1.061 212 T CB 1.277 70.137 68.868 -0.013 0.000 0.990 212 T HN 0.267 nan 8.240 nan 0.000 0.543 213 R N 1.349 121.841 120.500 -0.014 0.000 2.096 213 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 213 R C -0.871 175.401 176.300 -0.048 0.000 1.127 213 R CA 1.115 57.201 56.100 -0.023 0.000 0.968 213 R CB -1.850 28.445 30.300 -0.009 0.000 0.861 213 R HN 0.567 nan 8.270 nan 0.000 0.440 214 P HA -0.027 nan 4.420 nan 0.000 0.217 214 P C 0.418 177.652 177.300 -0.109 0.000 1.150 214 P CA 1.163 64.221 63.100 -0.070 0.000 0.832 214 P CB -0.050 31.615 31.700 -0.058 0.000 0.787 215 N N -0.496 118.134 118.700 -0.116 0.000 2.142 215 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 215 N C 1.780 177.155 175.510 -0.225 0.000 1.023 215 N CA 1.085 54.027 53.050 -0.181 0.000 0.852 215 N CB -0.685 37.710 38.487 -0.154 0.000 0.998 215 N HN 0.294 nan 8.380 nan 0.000 0.424 216 Q N 0.477 120.185 119.800 -0.153 0.000 2.077 216 Q HA -0.112 4.227 4.340 -0.000 0.000 0.206 216 Q C 2.078 177.983 176.000 -0.158 0.000 0.989 216 Q CA 1.181 56.897 55.803 -0.145 0.000 0.853 216 Q CB -0.190 28.502 28.738 -0.078 0.000 0.907 216 Q HN 0.421 nan 8.270 nan 0.000 0.418 217 I N 0.125 120.617 120.570 -0.129 0.000 2.353 217 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 217 I C 2.283 178.308 176.117 -0.154 0.000 1.119 217 I CA 0.368 61.602 61.300 -0.111 0.000 1.417 217 I CB -0.180 37.772 38.000 -0.080 0.000 1.078 217 I HN 0.210 nan 8.210 nan 0.000 0.421 218 L N 0.686 121.783 121.223 -0.210 0.000 1.990 218 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 218 L C 2.273 178.899 176.870 -0.406 0.000 1.072 218 L CA 2.072 56.742 54.840 -0.282 0.000 0.755 218 L CB -0.542 41.321 42.059 -0.327 0.000 0.889 218 L HN 0.068 nan 8.230 nan 0.000 0.432 219 L N -0.533 120.359 121.223 -0.551 0.000 2.027 219 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 219 L C 2.825 179.556 176.870 -0.232 0.000 1.074 219 L CA 2.065 56.525 54.840 -0.633 0.000 0.745 219 L CB -1.310 40.374 42.059 -0.625 0.000 0.898 219 L HN 0.591 nan 8.230 nan 0.000 0.433 220 S N -1.567 114.044 115.700 -0.148 0.000 2.453 220 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 220 S C 1.856 176.522 174.600 0.110 0.000 1.005 220 S CA 0.693 58.880 58.200 -0.021 0.000 0.949 220 S CB -0.700 62.483 63.200 -0.029 0.000 0.774 220 S HN 0.366 nan 8.310 nan 0.000 0.510 221 G N 0.284 109.091 108.800 0.012 0.000 3.042 221 G HA2 0.464 4.424 3.960 -0.000 0.000 0.212 221 G HA3 0.464 4.424 3.960 -0.000 0.000 0.212 221 G C 1.366 176.188 174.900 -0.130 0.000 1.166 221 G CA 0.269 45.339 45.100 -0.051 0.000 0.767 221 G HN 0.641 nan 8.290 nan 0.000 0.546 222 A N 1.182 124.023 122.820 0.034 0.000 1.978 222 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 222 A C 2.126 179.805 177.584 0.159 0.000 1.170 222 A CA 1.731 53.876 52.037 0.180 0.000 0.636 222 A CB -0.762 18.525 19.000 0.478 0.000 0.810 222 A HN 0.766 nan 8.150 nan 0.000 0.448 223 Y N -0.392 119.954 120.300 0.077 0.000 2.256 223 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 223 Y C 2.120 178.074 175.900 0.090 0.000 1.155 223 Y CA 1.433 59.548 58.100 0.025 0.000 1.203 223 Y CB -0.889 37.441 38.460 -0.218 0.000 0.980 223 Y HN 0.387 nan 8.280 nan 0.000 0.530 224 Q N 0.940 120.255 119.800 -0.809 0.000 2.061 224 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 224 Q C 2.258 178.222 176.000 -0.060 0.000 0.984 224 Q CA 2.123 57.655 55.803 -0.451 0.000 0.846 224 Q CB -0.293 28.148 28.738 -0.494 0.000 0.902 224 Q HN 0.595 nan 8.270 nan 0.000 0.421 225 R N 0.094 120.591 120.500 -0.005 0.000 2.170 225 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 225 R C 1.716 178.183 176.300 0.279 0.000 1.145 225 R CA 1.017 57.187 56.100 0.117 0.000 0.984 225 R CB -0.195 30.149 30.300 0.075 0.000 0.869 225 R HN 0.178 nan 8.270 nan 0.000 0.455 226 L N 0.349 121.721 121.223 0.247 0.000 2.590 226 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 226 L C 0.447 177.460 176.870 0.239 0.000 1.099 226 L CA 0.289 55.299 54.840 0.283 0.000 0.872 226 L CB 0.087 42.273 42.059 0.211 0.000 1.088 226 L HN 0.048 nan 8.230 nan 0.000 0.479 227 Q N 0.469 120.412 119.800 0.239 0.000 2.269 227 Q HA 0.169 4.509 4.340 -0.000 0.000 0.300 227 Q C 1.189 177.292 176.000 0.171 0.000 1.070 227 Q CA 1.013 56.963 55.803 0.244 0.000 0.957 227 Q CB 0.089 28.983 28.738 0.259 0.000 1.131 227 Q HN 0.413 nan 8.270 nan 0.000 0.377 228 G N 3.082 111.970 108.800 0.146 0.000 2.160 228 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 228 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 228 G C 0.434 175.378 174.900 0.073 0.000 1.008 228 G CA 0.467 45.623 45.100 0.094 0.000 0.724 228 G HN 0.719 nan 8.290 nan 0.000 0.514 229 R N -1.298 119.253 120.500 0.085 0.000 2.531 229 R HA 0.349 4.689 4.340 -0.000 0.000 0.316 229 R C 0.246 176.563 176.300 0.028 0.000 0.955 229 R CA -0.076 56.047 56.100 0.038 0.000 1.120 229 R CB 1.323 31.640 30.300 0.028 0.000 1.361 229 R HN 0.280 nan 8.270 nan 0.000 0.534 230 V N 2.737 122.688 119.914 0.061 0.000 2.427 230 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 230 V C 0.279 176.402 176.094 0.049 0.000 1.034 230 V CA -0.742 61.590 62.300 0.053 0.000 0.893 230 V CB 1.713 33.587 31.823 0.085 0.000 0.982 230 V HN 0.105 nan 8.190 nan 0.000 0.452 231 Q N 5.134 124.951 119.800 0.027 0.000 2.354 231 Q HA 0.203 4.543 4.340 -0.000 0.000 0.244 231 Q C -1.598 174.426 176.000 0.039 0.000 0.969 231 Q CA -1.678 54.140 55.803 0.026 0.000 0.885 231 Q CB 0.932 29.675 28.738 0.009 0.000 1.241 231 Q HN 0.387 nan 8.270 nan 0.000 0.461 232 P HA -0.168 nan 4.420 nan 0.000 0.215 232 P C 0.986 178.301 177.300 0.024 0.000 1.157 232 P CA 1.750 64.882 63.100 0.053 0.000 0.874 232 P CB 0.057 31.782 31.700 0.041 0.000 0.790 233 G N -0.738 108.068 108.800 0.009 0.000 2.776 233 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 233 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 233 G C 1.059 175.955 174.900 -0.007 0.000 1.145 233 G CA 0.141 45.239 45.100 -0.004 0.000 0.791 233 G HN 0.326 nan 8.290 nan 0.000 0.530 234 E N -0.408 119.792 120.200 0.001 0.000 2.474 234 E HA 0.187 4.537 4.350 -0.000 0.000 0.195 234 E C 0.181 176.778 176.600 -0.004 0.000 1.039 234 E CA -0.344 56.054 56.400 -0.004 0.000 0.881 234 E CB 0.435 30.134 29.700 -0.002 0.000 0.970 234 E HN 0.382 nan 8.360 nan 0.000 0.486 235 I N 1.869 122.434 120.570 -0.007 0.000 2.329 235 I HA -0.003 4.167 4.170 -0.000 0.000 0.295 235 I C 0.855 176.949 176.117 -0.039 0.000 1.109 235 I CA 0.011 61.294 61.300 -0.029 0.000 1.297 235 I CB 1.037 39.005 38.000 -0.053 0.000 1.433 235 I HN 0.017 nan 8.210 nan 0.000 0.509 236 S N 5.869 121.559 115.700 -0.016 0.000 2.441 236 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 236 S C 0.144 174.799 174.600 0.091 0.000 1.043 236 S CA 0.128 58.356 58.200 0.046 0.000 0.948 236 S CB 0.250 63.495 63.200 0.076 0.000 0.810 236 S HN 0.482 nan 8.310 nan 0.000 0.504 237 L N 0.699 121.893 121.223 -0.047 0.000 2.493 237 L HA 0.751 5.090 4.340 -0.000 0.000 0.265 237 L C -1.642 175.001 176.870 -0.379 0.000 0.954 237 L CA -0.610 54.090 54.840 -0.233 0.000 0.844 237 L CB 1.457 43.273 42.059 -0.407 0.000 1.302 237 L HN 0.033 nan 8.230 nan 0.000 0.405 238 A N 4.418 126.902 122.820 -0.560 0.000 2.330 238 A HA 0.877 5.197 4.320 -0.000 0.000 0.327 238 A C -1.396 175.523 177.584 -1.110 0.000 1.155 238 A CA -0.533 50.976 52.037 -0.880 0.000 0.803 238 A CB 1.564 19.838 19.000 -1.210 0.000 1.208 238 A HN 0.575 nan 8.150 nan 0.000 0.477 239 V N 1.229 120.559 119.914 -0.974 0.000 2.588 239 V HA 0.734 4.854 4.120 -0.000 0.000 0.304 239 V C 0.282 175.855 176.094 -0.869 0.000 1.042 239 V CA -0.446 61.259 62.300 -0.992 0.000 0.877 239 V CB 1.583 32.684 31.823 -1.203 0.000 0.996 239 V HN 1.239 nan 8.190 nan 0.000 0.425 240 A N 4.304 126.757 122.820 -0.611 0.000 2.304 240 A HA 0.893 5.213 4.320 -0.000 0.000 0.323 240 A C -1.059 176.230 177.584 -0.492 0.000 1.195 240 A CA -0.308 51.517 52.037 -0.353 0.000 0.826 240 A CB 0.448 19.467 19.000 0.032 0.000 1.184 240 A HN 0.603 nan 8.150 nan 0.000 0.496 241 F N 1.436 121.336 119.950 -0.083 0.000 2.420 241 F HA 0.506 5.033 4.527 -0.000 0.000 0.342 241 F C 0.628 176.555 175.800 0.212 0.000 1.113 241 F CA -0.054 57.950 58.000 0.006 0.000 1.059 241 F CB 1.916 40.736 39.000 -0.300 0.000 1.128 241 F HN 0.426 nan 8.300 nan 0.000 0.475 242 K N 3.133 123.857 120.400 0.540 0.000 2.640 242 K HA 0.261 4.581 4.320 -0.000 0.000 0.245 242 K C 0.756 177.514 176.600 0.263 0.000 0.962 242 K CA -0.696 55.794 56.287 0.339 0.000 0.896 242 K CB 2.060 34.673 32.500 0.188 0.000 1.147 242 K HN 0.597 nan 8.250 nan 0.000 0.445 243 R N 0.946 121.531 120.500 0.141 0.000 2.103 243 R HA -0.094 4.246 4.340 -0.000 0.000 0.242 243 R C 0.683 176.833 176.300 -0.249 0.000 1.142 243 R CA 1.798 57.681 56.100 -0.361 0.000 0.960 243 R CB 0.189 30.326 30.300 -0.272 0.000 0.858 243 R HN 0.664 nan 8.270 nan 0.000 0.439 244 S N -1.320 114.329 115.700 -0.085 0.000 2.667 244 S HA 0.549 5.019 4.470 -0.000 0.000 0.292 244 S C -0.554 174.040 174.600 -0.009 0.000 1.126 244 S CA -1.148 57.017 58.200 -0.058 0.000 0.881 244 S CB 1.968 65.136 63.200 -0.052 0.000 1.132 244 S HN 0.077 nan 8.310 nan 0.000 0.492 245 L N 1.077 122.293 121.223 -0.012 0.000 2.330 245 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 245 L C -0.009 176.857 176.870 -0.007 0.000 1.013 245 L CA -1.074 53.762 54.840 -0.007 0.000 0.816 245 L CB 1.393 43.435 42.059 -0.029 0.000 1.287 245 L HN 0.569 nan 8.230 nan 0.000 0.435 246 R N 0.004 120.501 120.500 -0.005 0.000 2.795 246 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 246 R C 0.740 177.034 176.300 -0.010 0.000 0.981 246 R CA -0.460 55.640 56.100 0.000 0.000 0.917 246 R CB 1.903 32.212 30.300 0.015 0.000 1.202 246 R HN 0.770 nan 8.270 nan 0.000 0.469 247 S N -0.189 115.511 115.700 -0.000 0.000 2.442 247 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 247 S C 0.957 175.602 174.600 0.075 0.000 1.007 247 S CA 1.569 59.770 58.200 0.001 0.000 0.965 247 S CB -0.112 63.102 63.200 0.024 0.000 0.773 247 S HN 0.684 nan 8.310 nan 0.000 0.504 248 D N 0.921 121.375 120.400 0.091 0.000 2.348 248 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 248 D C 1.370 177.768 176.300 0.164 0.000 0.998 248 D CA 0.155 54.248 54.000 0.156 0.000 0.873 248 D CB -0.368 40.485 40.800 0.088 0.000 0.925 248 D HN 0.431 nan 8.370 nan 0.000 0.524 249 R N 0.365 120.911 120.500 0.076 0.000 2.515 249 R HA 0.335 4.675 4.340 -0.000 0.000 0.294 249 R C 1.300 177.607 176.300 0.012 0.000 1.021 249 R CA -0.154 55.985 56.100 0.065 0.000 1.081 249 R CB 0.370 30.701 30.300 0.052 0.000 1.263 249 R HN 0.191 nan 8.270 nan 0.000 0.557 250 L N -0.908 120.232 121.223 -0.140 0.000 2.554 250 L HA 0.097 4.437 4.340 -0.000 0.000 0.225 250 L C 0.975 177.674 176.870 -0.286 0.000 1.104 250 L CA 0.600 55.239 54.840 -0.335 0.000 0.866 250 L CB 0.060 41.626 42.059 -0.822 0.000 1.047 250 L HN 0.210 nan 8.230 nan 0.000 0.468 251 Y N -0.769 119.569 120.300 0.063 0.000 2.503 251 Y HA -0.020 4.529 4.550 -0.000 0.000 0.278 251 Y C 2.706 178.672 175.900 0.110 0.000 1.111 251 Y CA 0.251 58.395 58.100 0.073 0.000 1.270 251 Y CB -0.010 38.468 38.460 0.030 0.000 1.063 251 Y HN 0.109 nan 8.280 nan 0.000 0.548 252 Q N 1.234 121.165 119.800 0.219 0.000 2.050 252 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 252 Q C -0.946 175.150 176.000 0.159 0.000 0.980 252 Q CA 1.784 57.705 55.803 0.196 0.000 0.840 252 Q CB -1.172 27.662 28.738 0.159 0.000 0.898 252 Q HN 0.300 nan 8.270 nan 0.000 0.424 253 P HA -0.097 nan 4.420 nan 0.000 0.219 253 P C 1.498 178.610 177.300 -0.313 0.000 1.150 253 P CA 0.657 63.699 63.100 -0.096 0.000 0.814 253 P CB -0.176 31.505 31.700 -0.033 0.000 0.787 254 L N -1.395 119.809 121.223 -0.032 0.000 2.027 254 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 254 L C 2.407 179.278 176.870 0.001 0.000 1.074 254 L CA 1.772 56.616 54.840 0.006 0.000 0.745 254 L CB -1.572 40.600 42.059 0.189 0.000 0.898 254 L HN -0.116 nan 8.230 nan 0.000 0.433 255 Y N 0.354 120.666 120.300 0.020 0.000 2.114 255 Y HA -0.254 4.295 4.550 -0.000 0.000 0.284 255 Y C 2.626 178.525 175.900 -0.003 0.000 1.143 255 Y CA 2.135 60.255 58.100 0.034 0.000 1.135 255 Y CB -0.204 38.301 38.460 0.075 0.000 0.980 255 Y HN 0.344 nan 8.280 nan 0.000 0.499 256 E N 0.363 120.560 120.200 -0.006 0.000 2.118 256 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 256 E C 2.190 178.667 176.600 -0.205 0.000 0.992 256 E CA 1.373 57.750 56.400 -0.039 0.000 0.804 256 E CB -0.524 29.264 29.700 0.146 0.000 0.741 256 E HN 0.532 nan 8.360 nan 0.000 0.458 257 A N 0.648 123.188 122.820 -0.467 0.000 1.898 257 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 257 A C 2.041 179.476 177.584 -0.248 0.000 1.181 257 A CA 1.512 53.244 52.037 -0.509 0.000 0.620 257 A CB -0.617 17.843 19.000 -0.899 0.000 0.819 257 A HN 0.247 nan 8.150 nan 0.000 0.442 258 N N 0.194 118.744 118.700 -0.250 0.000 2.104 258 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 258 N C 1.756 177.148 175.510 -0.198 0.000 1.024 258 N CA 1.773 54.709 53.050 -0.190 0.000 0.853 258 N CB -0.311 38.056 38.487 -0.199 0.000 1.008 258 N HN 0.291 nan 8.380 nan 0.000 0.424 259 V N 1.892 121.637 119.914 -0.283 0.000 2.379 259 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 259 V C 2.414 178.524 176.094 0.027 0.000 1.044 259 V CA 1.162 63.384 62.300 -0.130 0.000 1.036 259 V CB -0.385 31.373 31.823 -0.108 0.000 0.664 259 V HN 0.268 nan 8.190 nan 0.000 0.453 260 M N -0.611 118.977 119.600 -0.020 0.000 2.149 260 M HA -0.283 4.196 4.480 -0.000 0.000 0.261 260 M C 2.291 178.519 176.300 -0.119 0.000 1.064 260 M CA 1.966 57.174 55.300 -0.153 0.000 1.102 260 M CB -0.511 31.832 32.600 -0.430 0.000 1.369 260 M HN 0.390 nan 8.290 nan 0.000 0.408 261 Q N 0.144 119.877 119.800 -0.110 0.000 2.137 261 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 261 Q C 2.145 177.947 176.000 -0.330 0.000 0.960 261 Q CA 0.875 56.608 55.803 -0.117 0.000 0.847 261 Q CB -0.073 28.669 28.738 0.007 0.000 0.915 261 Q HN 0.507 nan 8.270 nan 0.000 0.448 262 L N 0.556 121.587 121.223 -0.321 0.000 1.989 262 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 262 L C 1.997 178.592 176.870 -0.458 0.000 1.071 262 L CA 1.394 55.912 54.840 -0.536 0.000 0.749 262 L CB -0.127 41.836 42.059 -0.160 0.000 0.890 262 L HN 0.228 nan 8.230 nan 0.000 0.431 263 L N -0.892 120.226 121.223 -0.175 0.000 2.005 263 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 263 L C 2.507 179.323 176.870 -0.089 0.000 1.072 263 L CA 1.208 55.990 54.840 -0.095 0.000 0.744 263 L CB -0.606 41.530 42.059 0.128 0.000 0.895 263 L HN 0.290 nan 8.230 nan 0.000 0.433 264 L N -0.501 120.705 121.223 -0.029 0.000 2.005 264 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 264 L C 2.609 179.429 176.870 -0.084 0.000 1.072 264 L CA 1.483 56.308 54.840 -0.025 0.000 0.744 264 L CB -0.441 41.598 42.059 -0.034 0.000 0.895 264 L HN 0.292 nan 8.230 nan 0.000 0.433 265 E N -0.329 119.786 120.200 -0.141 0.000 2.051 265 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 265 E C 2.198 178.703 176.600 -0.158 0.000 0.979 265 E CA 0.892 57.232 56.400 -0.101 0.000 0.803 265 E CB -0.253 29.435 29.700 -0.019 0.000 0.761 265 E HN 0.505 nan 8.360 nan 0.000 0.451 266 G N 1.558 110.072 108.800 -0.476 0.000 2.402 266 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 266 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 266 G C 1.639 176.428 174.900 -0.185 0.000 1.162 266 G CA 0.518 45.369 45.100 -0.415 0.000 0.777 266 G HN -0.009 nan 8.290 nan 0.000 0.539 267 K N -0.358 119.898 120.400 -0.241 0.000 2.313 267 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 267 K C 1.890 178.419 176.600 -0.118 0.000 1.061 267 K CA 0.119 56.276 56.287 -0.215 0.000 0.980 267 K CB 0.352 32.644 32.500 -0.347 0.000 0.888 267 K HN 0.312 nan 8.250 nan 0.000 0.502 268 L N 0.122 121.294 121.223 -0.086 0.000 2.728 268 L HA 0.247 4.587 4.340 -0.000 0.000 0.238 268 L C 0.920 177.776 176.870 -0.023 0.000 1.143 268 L CA 0.184 55.001 54.840 -0.039 0.000 0.937 268 L CB 0.237 42.289 42.059 -0.012 0.000 1.225 268 L HN 0.301 nan 8.230 nan 0.000 0.507 269 G N 0.695 109.479 108.800 -0.026 0.000 2.196 269 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 269 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 269 G C 0.614 175.515 174.900 0.001 0.000 0.975 269 G CA 0.278 45.376 45.100 -0.004 0.000 0.648 269 G HN 0.546 nan 8.290 nan 0.000 0.538 270 A N 0.974 123.790 122.820 -0.008 0.000 2.507 270 A HA 0.559 4.879 4.320 -0.000 0.000 0.235 270 A C -0.528 177.058 177.584 0.002 0.000 1.070 270 A CA 0.216 52.249 52.037 -0.006 0.000 0.768 270 A CB 0.210 19.203 19.000 -0.013 0.000 1.011 270 A HN 0.385 nan 8.150 nan 0.000 0.502 271 P HA 0.161 nan 4.420 nan 0.000 0.276 271 P C -0.476 176.808 177.300 -0.025 0.000 1.261 271 P CA -0.710 62.385 63.100 -0.008 0.000 0.800 271 P CB 0.365 32.051 31.700 -0.023 0.000 1.066 272 K N 0.413 120.774 120.400 -0.065 0.000 2.548 272 K HA -0.005 4.315 4.320 -0.000 0.000 0.277 272 K C -0.687 175.840 176.600 -0.123 0.000 1.001 272 K CA 0.147 56.321 56.287 -0.189 0.000 1.102 272 K CB -0.152 32.089 32.500 -0.432 0.000 0.848 272 K HN 0.125 nan 8.250 nan 0.000 0.487 273 V N 5.704 125.573 119.914 -0.074 0.000 2.406 273 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 273 V C -0.043 176.041 176.094 -0.017 0.000 1.043 273 V CA -0.381 61.895 62.300 -0.040 0.000 0.915 273 V CB 1.206 33.009 31.823 -0.033 0.000 0.988 273 V HN 0.758 nan 8.190 nan 0.000 0.466 274 E N 5.046 125.240 120.200 -0.011 0.000 2.167 274 E HA 0.412 4.762 4.350 -0.000 0.000 0.284 274 E C -0.962 175.627 176.600 -0.019 0.000 1.016 274 E CA -0.070 56.338 56.400 0.013 0.000 0.817 274 E CB 1.982 31.737 29.700 0.092 0.000 1.080 274 E HN 0.600 nan 8.360 nan 0.000 0.397 275 F N 2.501 122.355 119.950 -0.160 0.000 2.607 275 F HA 0.171 4.698 4.527 -0.000 0.000 0.322 275 F C -0.765 174.898 175.800 -0.228 0.000 1.176 275 F CA -0.592 57.279 58.000 -0.215 0.000 0.977 275 F CB 1.431 40.315 39.000 -0.194 0.000 1.242 275 F HN 0.383 nan 8.300 nan 0.000 0.465 276 E N 4.489 124.736 120.200 0.078 0.000 2.343 276 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 276 E C -1.978 174.572 176.600 -0.084 0.000 0.895 276 E CA -1.085 55.302 56.400 -0.022 0.000 0.767 276 E CB 2.819 32.476 29.700 -0.071 0.000 1.248 276 E HN 0.299 nan 8.360 nan 0.000 0.440 277 V N 1.826 121.676 119.914 -0.106 0.000 2.483 277 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 277 V C -0.496 175.711 176.094 0.189 0.000 1.035 277 V CA -0.610 61.631 62.300 -0.098 0.000 0.896 277 V CB 1.207 32.859 31.823 -0.284 0.000 0.986 277 V HN 0.649 nan 8.190 nan 0.000 0.447 278 H N 1.879 120.930 119.070 -0.032 0.000 2.466 278 H HA 0.625 5.181 4.556 0.000 0.000 0.338 278 H C -0.303 175.228 175.328 0.338 0.000 1.091 278 H CA -0.379 55.786 56.048 0.195 0.000 1.207 278 H CB 2.233 32.198 29.762 0.339 0.000 1.466 278 H HN 0.649 nan 8.280 nan 0.000 0.493 279 T N 2.264 117.002 114.554 0.306 0.000 2.864 279 T HA 0.319 4.668 4.350 -0.000 0.000 0.299 279 T C 0.350 175.038 174.700 -0.020 0.000 1.166 279 T CA -0.587 61.598 62.100 0.142 0.000 1.007 279 T CB 1.275 70.165 68.868 0.037 0.000 1.219 279 T HN 0.516 nan 8.240 nan 0.000 0.506 280 L N 1.353 122.445 121.223 -0.220 0.000 2.731 280 L HA 0.577 4.917 4.340 -0.000 0.000 0.240 280 L C 0.807 177.610 176.870 -0.111 0.000 1.120 280 L CA -0.159 54.563 54.840 -0.197 0.000 0.913 280 L CB 0.645 42.483 42.059 -0.368 0.000 1.213 280 L HN 0.656 nan 8.230 nan 0.000 0.515 281 A N -0.044 122.721 122.820 -0.091 0.000 3.007 281 A HA 0.515 4.835 4.320 -0.000 0.000 0.314 281 A C -2.294 175.282 177.584 -0.014 0.000 1.153 281 A CA -0.665 51.347 52.037 -0.041 0.000 0.780 281 A CB 0.375 19.340 19.000 -0.059 0.000 1.258 281 A HN -0.132 nan 8.150 nan 0.000 0.460 282 P HA 0.048 nan 4.420 nan 0.000 0.229 282 P C 0.045 177.373 177.300 0.048 0.000 1.160 282 P CA 0.781 63.892 63.100 0.019 0.000 0.777 282 P CB 0.121 31.886 31.700 0.108 0.000 0.814 283 E N -0.663 119.572 120.200 0.058 0.000 2.240 283 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 283 E C 0.796 177.439 176.600 0.072 0.000 1.385 283 E CA 1.178 57.608 56.400 0.049 0.000 0.686 283 E CB -1.798 27.916 29.700 0.023 0.000 1.125 283 E HN 0.467 nan 8.360 nan 0.000 0.359 284 G N -1.270 107.597 108.800 0.112 0.000 2.500 284 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.209 284 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.209 284 G C 0.587 175.626 174.900 0.231 0.000 1.283 284 G CA 0.309 45.483 45.100 0.122 0.000 0.960 284 G HN 0.710 nan 8.290 nan 0.000 0.528 285 T N -1.867 112.800 114.554 0.189 0.000 3.054 285 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 285 T C 1.839 176.697 174.700 0.263 0.000 1.035 285 T CA 1.122 63.389 62.100 0.280 0.000 0.941 285 T CB -0.184 68.739 68.868 0.090 0.000 1.026 285 T HN 0.970 nan 8.240 nan 0.000 0.533 286 N N 3.838 122.623 118.700 0.142 0.000 2.049 286 N HA -0.189 4.551 4.740 -0.000 0.000 0.198 286 N C 1.983 177.493 175.510 -0.000 0.000 1.030 286 N CA 1.804 54.887 53.050 0.055 0.000 0.870 286 N CB -0.950 37.547 38.487 0.017 0.000 1.045 286 N HN 0.502 nan 8.380 nan 0.000 0.434 287 A N -0.674 122.115 122.820 -0.052 0.000 2.016 287 A HA 0.139 4.458 4.320 -0.000 0.000 0.217 287 A C 1.780 179.259 177.584 -0.176 0.000 1.162 287 A CA 0.537 52.424 52.037 -0.250 0.000 0.662 287 A CB -0.846 17.979 19.000 -0.290 0.000 0.812 287 A HN 0.318 nan 8.150 nan 0.000 0.450 288 F N -0.451 119.518 119.950 0.031 0.000 2.234 288 F HA -0.125 4.403 4.527 0.000 0.000 0.299 288 F C 2.295 178.128 175.800 0.055 0.000 1.087 288 F CA 1.272 59.323 58.000 0.086 0.000 1.340 288 F CB -0.386 38.657 39.000 0.072 0.000 1.031 288 F HN 0.042 nan 8.300 nan 0.000 0.500 289 V N -0.732 119.291 119.914 0.181 0.000 2.323 289 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 289 V C 2.260 178.370 176.094 0.026 0.000 1.041 289 V CA 2.247 64.606 62.300 0.097 0.000 1.025 289 V CB -0.921 30.944 31.823 0.070 0.000 0.656 289 V HN 0.334 nan 8.190 nan 0.000 0.451 290 T N -0.525 113.979 114.554 -0.084 0.000 2.699 290 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 290 T C 1.523 176.127 174.700 -0.160 0.000 1.036 290 T CA 1.914 63.892 62.100 -0.204 0.000 1.147 290 T CB -0.397 68.177 68.868 -0.491 0.000 0.862 290 T HN 0.464 nan 8.240 nan 0.000 0.446 291 Y N 1.598 121.879 120.300 -0.031 0.000 2.477 291 Y HA 0.193 4.743 4.550 -0.000 0.000 0.303 291 Y C 1.874 177.786 175.900 0.019 0.000 1.202 291 Y CA -0.642 57.439 58.100 -0.031 0.000 1.282 291 Y CB -0.576 37.848 38.460 -0.060 0.000 1.071 291 Y HN 0.412 nan 8.280 nan 0.000 0.510 292 E N -0.019 120.275 120.200 0.158 0.000 2.489 292 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 292 E C 0.987 177.645 176.600 0.097 0.000 1.057 292 E CA -0.039 56.435 56.400 0.124 0.000 0.866 292 E CB 0.176 29.938 29.700 0.104 0.000 0.916 292 E HN 0.285 nan 8.360 nan 0.000 0.500 293 A N 1.833 124.711 122.820 0.095 0.000 2.584 293 A HA 0.245 4.565 4.320 -0.000 0.000 0.239 293 A C 0.477 178.099 177.584 0.063 0.000 1.043 293 A CA 0.308 52.390 52.037 0.075 0.000 0.756 293 A CB 0.066 19.117 19.000 0.085 0.000 0.963 293 A HN 0.240 nan 8.150 nan 0.000 0.511 294 A N 2.900 125.742 122.820 0.038 0.000 2.407 294 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 294 A C 0.955 178.533 177.584 -0.010 0.000 1.082 294 A CA 0.425 52.467 52.037 0.008 0.000 0.785 294 A CB 0.033 19.026 19.000 -0.011 0.000 1.020 294 A HN 1.730 nan 8.150 nan 0.000 0.489 295 S N 1.806 117.472 115.700 -0.057 0.000 2.546 295 S HA 0.096 4.565 4.470 -0.000 0.000 0.290 295 S C 1.276 175.857 174.600 -0.032 0.000 1.262 295 S CA -0.408 57.759 58.200 -0.055 0.000 1.083 295 S CB -0.534 62.581 63.200 -0.141 0.000 0.859 295 S HN 0.537 nan 8.310 nan 0.000 0.495 296 L N 4.980 126.211 121.223 0.014 0.000 2.042 296 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 296 L C 2.175 179.064 176.870 0.031 0.000 1.076 296 L CA 1.920 56.775 54.840 0.025 0.000 0.749 296 L CB -0.868 41.221 42.059 0.050 0.000 0.893 296 L HN 0.894 nan 8.230 nan 0.000 0.432 297 Y N 1.225 121.496 120.300 -0.048 0.000 2.030 297 Y HA -0.257 4.293 4.550 0.000 0.000 0.274 297 Y C 2.400 178.266 175.900 -0.056 0.000 1.153 297 Y CA 1.704 59.780 58.100 -0.041 0.000 1.115 297 Y CB -1.013 37.422 38.460 -0.041 0.000 0.969 297 Y HN 0.074 nan 8.280 nan 0.000 0.488 298 G N 1.022 109.651 108.800 -0.286 0.000 2.556 298 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 298 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 298 G C 1.698 176.417 174.900 -0.302 0.000 1.156 298 G CA 1.614 46.485 45.100 -0.383 0.000 0.766 298 G HN 0.494 nan 8.290 nan 0.000 0.583 299 L N 0.421 121.531 121.223 -0.189 0.000 1.925 299 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 299 L C 3.463 180.253 176.870 -0.134 0.000 1.082 299 L CA 1.216 55.979 54.840 -0.127 0.000 0.764 299 L CB -0.815 41.201 42.059 -0.071 0.000 0.887 299 L HN 0.312 nan 8.230 nan 0.000 0.432 300 A N 0.718 123.474 122.820 -0.107 0.000 1.909 300 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 300 A C 2.065 179.585 177.584 -0.106 0.000 1.223 300 A CA 2.738 54.728 52.037 -0.079 0.000 0.658 300 A CB -1.075 17.902 19.000 -0.039 0.000 0.831 300 A HN 0.718 nan 8.150 nan 0.000 0.462 301 E N -1.616 118.471 120.200 -0.189 0.000 2.038 301 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 301 E C 1.170 177.688 176.600 -0.136 0.000 1.000 301 E CA 0.917 57.207 56.400 -0.184 0.000 0.803 301 E CB -0.643 28.862 29.700 -0.325 0.000 0.750 301 E HN 1.449 nan 8.360 nan 0.000 0.448 302 G N 1.070 109.777 108.800 -0.156 0.000 2.754 302 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 302 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 302 G C -0.502 174.346 174.900 -0.087 0.000 1.121 302 G CA -0.262 44.778 45.100 -0.101 0.000 0.954 302 G HN 0.071 nan 8.290 nan 0.000 0.511 303 R N -0.030 120.408 120.500 -0.104 0.000 2.856 303 R HA 0.826 5.165 4.340 -0.000 0.000 0.258 303 R C 1.177 177.447 176.300 -0.050 0.000 1.066 303 R CA -0.046 56.015 56.100 -0.065 0.000 1.045 303 R CB 0.929 31.193 30.300 -0.059 0.000 1.178 303 R HN 0.695 nan 8.270 nan 0.000 0.499 304 S N 0.055 115.741 115.700 -0.023 0.000 2.625 304 S HA 0.360 4.830 4.470 -0.000 0.000 0.258 304 S C 0.442 175.045 174.600 0.004 0.000 1.256 304 S CA 0.033 58.228 58.200 -0.010 0.000 0.983 304 S CB 0.201 63.401 63.200 0.001 0.000 1.032 304 S HN 0.860 nan 8.310 nan 0.000 0.572 305 A N -1.061 121.771 122.820 0.021 0.000 2.745 305 A HA -0.083 4.237 4.320 -0.000 0.000 0.296 305 A C 0.315 177.942 177.584 0.070 0.000 1.500 305 A CA 0.478 52.548 52.037 0.055 0.000 0.766 305 A CB -2.508 16.535 19.000 0.071 0.000 1.030 305 A HN 1.103 nan 8.150 nan 0.000 0.489 306 V N 1.780 121.697 119.914 0.005 0.000 2.585 306 V HA 0.424 4.544 4.120 -0.000 0.000 0.296 306 V C 0.815 176.904 176.094 -0.009 0.000 1.035 306 V CA 0.883 63.141 62.300 -0.070 0.000 1.084 306 V CB 0.182 31.958 31.823 -0.079 0.000 0.953 306 V HN 0.937 nan 8.190 nan 0.000 0.483 307 H N 3.420 122.508 119.070 0.031 0.000 2.812 307 H HA 0.736 5.292 4.556 -0.000 0.000 0.355 307 H C -0.104 175.247 175.328 0.038 0.000 1.207 307 H CA -1.314 54.755 56.048 0.035 0.000 1.217 307 H CB 0.693 30.478 29.762 0.038 0.000 1.874 307 H HN 0.454 nan 8.280 nan 0.000 0.581 308 R N -0.374 120.250 120.500 0.206 0.000 2.694 308 R HA 0.289 4.629 4.340 -0.000 0.000 0.268 308 R C 0.800 177.202 176.300 0.169 0.000 1.061 308 R CA 0.338 56.522 56.100 0.139 0.000 1.133 308 R CB 0.598 30.973 30.300 0.124 0.000 1.020 308 R HN 0.857 nan 8.270 nan 0.000 0.475 309 A N 3.606 126.476 122.820 0.083 0.000 1.872 309 A HA 0.002 4.321 4.320 -0.000 0.000 0.214 309 A C 0.817 178.394 177.584 -0.010 0.000 1.187 309 A CA 0.922 52.980 52.037 0.034 0.000 0.614 309 A CB 0.111 19.098 19.000 -0.021 0.000 0.826 309 A HN 0.413 nan 8.150 nan 0.000 0.442 310 I N 0.626 121.187 120.570 -0.015 0.000 2.339 310 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 310 I C 1.522 177.642 176.117 0.006 0.000 0.994 310 I CA -0.354 60.901 61.300 -0.076 0.000 1.191 310 I CB 1.264 39.105 38.000 -0.264 0.000 1.343 310 I HN 0.530 nan 8.210 nan 0.000 0.458 311 R N 4.868 125.382 120.500 0.023 0.000 2.115 311 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 311 R C 0.229 176.558 176.300 0.049 0.000 1.100 311 R CA 0.827 56.955 56.100 0.046 0.000 0.980 311 R CB 0.518 30.842 30.300 0.040 0.000 0.875 311 R HN 0.691 nan 8.270 nan 0.000 0.445 312 E N 0.108 120.321 120.200 0.021 0.000 2.378 312 E HA 0.207 4.557 4.350 -0.000 0.000 0.283 312 E C -2.069 174.540 176.600 0.016 0.000 0.979 312 E CA -0.811 55.624 56.400 0.058 0.000 0.795 312 E CB 1.529 31.270 29.700 0.068 0.000 1.221 312 E HN 0.078 nan 8.360 nan 0.000 0.428 313 L N 4.979 126.240 121.223 0.063 0.000 2.261 313 L HA 0.415 4.755 4.340 -0.000 0.000 0.289 313 L C -1.584 175.380 176.870 0.157 0.000 1.059 313 L CA -0.317 54.521 54.840 -0.004 0.000 0.816 313 L CB 0.390 42.343 42.059 -0.176 0.000 1.191 313 L HN 0.510 nan 8.230 nan 0.000 0.431 314 Y N 5.086 125.384 120.300 -0.004 0.000 2.341 314 Y HA 0.602 5.151 4.550 -0.000 0.000 0.337 314 Y C -0.911 174.993 175.900 0.006 0.000 1.014 314 Y CA -1.165 56.919 58.100 -0.027 0.000 1.111 314 Y CB 1.553 39.876 38.460 -0.228 0.000 1.194 314 Y HN 0.308 nan 8.280 nan 0.000 0.462 315 V N 9.137 128.817 119.914 -0.389 0.000 2.266 315 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 315 V C -2.276 173.444 176.094 -0.622 0.000 1.032 315 V CA -1.901 60.179 62.300 -0.366 0.000 0.806 315 V CB 0.652 32.462 31.823 -0.022 0.000 1.052 315 V HN 0.689 nan 8.190 nan 0.000 0.449 316 P HA 0.154 nan 4.420 nan 0.000 0.260 316 P C -2.260 174.998 177.300 -0.070 0.000 1.207 316 P CA -1.012 61.801 63.100 -0.478 0.000 0.780 316 P CB 0.830 32.435 31.700 -0.158 0.000 0.789 317 P HA -0.061 nan 4.420 nan 0.000 0.217 317 P C 0.490 177.847 177.300 0.095 0.000 1.154 317 P CA 1.528 64.661 63.100 0.054 0.000 0.841 317 P CB 0.150 31.888 31.700 0.062 0.000 0.788 318 T N -6.147 108.431 114.554 0.041 0.000 2.816 318 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 318 T C 0.876 175.445 174.700 -0.219 0.000 1.230 318 T CA -0.274 61.833 62.100 0.012 0.000 1.007 318 T CB 1.387 70.289 68.868 0.056 0.000 1.289 318 T HN -0.078 nan 8.240 nan 0.000 0.508 319 A N 0.582 123.224 122.820 -0.296 0.000 1.972 319 A HA 0.306 4.626 4.320 -0.000 0.000 0.219 319 A C 2.518 180.055 177.584 -0.077 0.000 1.169 319 A CA 1.944 53.757 52.037 -0.374 0.000 0.635 319 A CB -1.474 17.444 19.000 -0.137 0.000 0.810 319 A HN 1.370 nan 8.150 nan 0.000 0.446 320 A N 0.068 122.912 122.820 0.040 0.000 1.883 320 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 320 A C 1.841 179.537 177.584 0.187 0.000 1.186 320 A CA 2.171 54.316 52.037 0.179 0.000 0.624 320 A CB -0.793 18.296 19.000 0.147 0.000 0.822 320 A HN 0.571 nan 8.150 nan 0.000 0.444 321 D N -1.056 119.415 120.400 0.118 0.000 2.178 321 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 321 D C 1.775 178.164 176.300 0.148 0.000 0.974 321 D CA 1.117 55.206 54.000 0.150 0.000 0.841 321 D CB -0.096 40.797 40.800 0.156 0.000 0.953 321 D HN 0.282 nan 8.370 nan 0.000 0.478 322 L N 0.511 121.789 121.223 0.091 0.000 2.017 322 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 322 L C 2.113 178.995 176.870 0.020 0.000 1.073 322 L CA 2.202 57.101 54.840 0.098 0.000 0.745 322 L CB -1.078 40.971 42.059 -0.017 0.000 0.894 322 L HN 0.066 nan 8.230 nan 0.000 0.432 323 A N -0.365 122.429 122.820 -0.044 0.000 1.877 323 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 323 A C 2.429 179.868 177.584 -0.242 0.000 1.186 323 A CA 1.809 53.691 52.037 -0.258 0.000 0.620 323 A CB -0.575 18.144 19.000 -0.468 0.000 0.822 323 A HN 0.520 nan 8.150 nan 0.000 0.443 324 R N -1.045 119.474 120.500 0.030 0.000 2.080 324 R HA -0.167 4.172 4.340 -0.000 0.000 0.236 324 R C 2.573 178.968 176.300 0.158 0.000 1.137 324 R CA 1.776 58.014 56.100 0.230 0.000 0.943 324 R CB -0.376 30.084 30.300 0.267 0.000 0.846 324 R HN 0.588 nan 8.270 nan 0.000 0.431 325 R N 0.028 120.566 120.500 0.064 0.000 2.094 325 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 325 R C 2.189 178.534 176.300 0.076 0.000 1.137 325 R CA 1.925 58.021 56.100 -0.007 0.000 0.943 325 R CB -0.434 29.722 30.300 -0.241 0.000 0.850 325 R HN 0.158 nan 8.270 nan 0.000 0.433 326 F N 0.607 120.464 119.950 -0.154 0.000 2.171 326 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 326 F C 1.620 177.373 175.800 -0.078 0.000 1.090 326 F CA 1.159 59.060 58.000 -0.165 0.000 1.293 326 F CB -0.571 38.257 39.000 -0.286 0.000 1.013 326 F HN -0.029 nan 8.300 nan 0.000 0.486 327 F N 0.476 120.387 119.950 -0.064 0.000 2.102 327 F HA -0.062 4.465 4.527 0.000 0.000 0.298 327 F C 2.678 178.427 175.800 -0.086 0.000 1.105 327 F CA 1.202 59.131 58.000 -0.119 0.000 1.239 327 F CB -1.601 37.433 39.000 0.057 0.000 0.991 327 F HN 0.035 nan 8.300 nan 0.000 0.474 328 A N -0.323 122.610 122.820 0.188 0.000 1.908 328 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 328 A C 2.177 179.785 177.584 0.040 0.000 1.181 328 A CA 1.706 53.803 52.037 0.100 0.000 0.627 328 A CB -1.484 17.573 19.000 0.095 0.000 0.818 328 A HN 0.389 nan 8.150 nan 0.000 0.445 329 F N 0.593 120.497 119.950 -0.076 0.000 2.075 329 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 329 F C 1.953 177.626 175.800 -0.211 0.000 1.113 329 F CA 1.893 59.831 58.000 -0.103 0.000 1.218 329 F CB -0.364 38.618 39.000 -0.030 0.000 0.984 329 F HN 0.147 nan 8.300 nan 0.000 0.472 330 L N 0.371 121.382 121.223 -0.354 0.000 2.013 330 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 330 L C 2.292 178.790 176.870 -0.619 0.000 1.073 330 L CA 1.933 56.297 54.840 -0.793 0.000 0.753 330 L CB -1.102 40.050 42.059 -1.512 0.000 0.890 330 L HN 0.274 nan 8.230 nan 0.000 0.432 331 N N -0.184 118.345 118.700 -0.284 0.000 2.094 331 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 331 N C 1.902 177.367 175.510 -0.073 0.000 1.023 331 N CA 2.097 55.168 53.050 0.035 0.000 0.857 331 N CB 0.013 38.543 38.487 0.072 0.000 1.013 331 N HN 0.437 nan 8.380 nan 0.000 0.426 332 E N 0.361 120.443 120.200 -0.197 0.000 2.060 332 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 332 E C 2.063 178.482 176.600 -0.302 0.000 0.974 332 E CA 1.182 57.454 56.400 -0.213 0.000 0.808 332 E CB -0.681 28.900 29.700 -0.199 0.000 0.768 332 E HN 0.420 nan 8.360 nan 0.000 0.453 333 R N -0.223 119.945 120.500 -0.552 0.000 2.092 333 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 333 R C 2.001 178.119 176.300 -0.304 0.000 1.119 333 R CA 1.692 57.452 56.100 -0.567 0.000 0.970 333 R CB -0.196 29.444 30.300 -1.099 0.000 0.864 333 R HN 0.332 nan 8.270 nan 0.000 0.440 334 M N 0.614 120.069 119.600 -0.242 0.000 2.659 334 M HA 0.032 4.512 4.480 -0.000 0.000 0.243 334 M C 1.402 177.693 176.300 -0.014 0.000 1.111 334 M CA 0.856 56.111 55.300 -0.074 0.000 1.070 334 M CB -0.405 32.234 32.600 0.065 0.000 1.525 334 M HN 0.324 nan 8.290 nan 0.000 0.517 335 E N 0.748 120.920 120.200 -0.047 0.000 2.418 335 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 335 E C 1.526 178.102 176.600 -0.040 0.000 1.026 335 E CA 0.325 56.706 56.400 -0.032 0.000 0.862 335 E CB 0.121 29.795 29.700 -0.042 0.000 0.799 335 E HN 0.493 nan 8.360 nan 0.000 0.518 336 L N 0.805 121.993 121.223 -0.058 0.000 2.610 336 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 336 L C 0.171 177.021 176.870 -0.032 0.000 1.149 336 L CA 0.035 54.845 54.840 -0.050 0.000 0.872 336 L CB 0.284 42.304 42.059 -0.065 0.000 0.992 336 L HN -0.080 nan 8.230 nan 0.000 0.447 337 V N -0.122 119.778 119.914 -0.022 0.000 2.417 337 V HA 0.169 4.289 4.120 -0.000 0.000 0.291 337 V C -0.067 176.025 176.094 -0.004 0.000 1.024 337 V CA -0.936 61.358 62.300 -0.009 0.000 0.861 337 V CB 1.437 33.262 31.823 0.003 0.000 0.985 337 V HN 0.251 nan 8.190 nan 0.000 0.436 338 N N 2.952 121.648 118.700 -0.007 0.000 2.454 338 N HA 0.317 5.057 4.740 -0.000 0.000 0.260 338 N C 0.773 176.280 175.510 -0.005 0.000 1.218 338 N CA 0.216 53.262 53.050 -0.008 0.000 0.904 338 N CB 0.798 39.280 38.487 -0.010 0.000 1.065 338 N HN 0.916 nan 8.380 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925