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 7prc_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.649 174.990 -0.568 0.000 1.270 1 C CA 0.000 58.843 59.018 -0.293 0.000 1.963 1 C CB 0.000 27.528 27.740 -0.353 0.000 2.134 2 F N 1.392 121.304 119.950 -0.065 0.000 2.685 2 F HA 0.612 5.139 4.527 -0.000 0.000 0.315 2 F C -0.216 175.518 175.800 -0.110 0.000 1.126 2 F CA -0.645 57.307 58.000 -0.081 0.000 0.950 2 F CB 1.438 40.403 39.000 -0.057 0.000 1.360 2 F HN 0.243 nan 8.300 nan 0.000 0.469 3 E N 2.519 122.795 120.200 0.126 0.000 2.279 3 E HA 0.309 4.659 4.350 -0.000 0.000 0.252 3 E C -2.555 174.016 176.600 -0.049 0.000 0.894 3 E CA -1.917 54.396 56.400 -0.145 0.000 0.785 3 E CB 1.567 30.973 29.700 -0.491 0.000 1.237 3 E HN 0.173 nan 8.360 nan 0.000 0.418 4 P HA 0.116 nan 4.420 nan 0.000 0.268 4 P C -2.396 174.991 177.300 0.145 0.000 1.205 4 P CA -0.944 62.213 63.100 0.096 0.000 0.771 4 P CB 0.111 31.874 31.700 0.105 0.000 0.858 5 P HA 0.231 nan 4.420 nan 0.000 0.274 5 P C -2.152 175.193 177.300 0.075 0.000 1.256 5 P CA -1.109 62.040 63.100 0.081 0.000 0.795 5 P CB -1.145 30.577 31.700 0.036 0.000 1.038 6 P HA 0.284 nan 4.420 nan 0.000 0.270 6 P C -0.951 176.403 177.300 0.091 0.000 1.223 6 P CA -0.200 62.932 63.100 0.054 0.000 0.785 6 P CB 0.220 31.938 31.700 0.030 0.000 0.923 7 A N 0.964 123.830 122.820 0.077 0.000 2.330 7 A HA 0.560 4.879 4.320 -0.000 0.000 0.327 7 A C -0.074 177.546 177.584 0.060 0.000 1.155 7 A CA -0.505 51.587 52.037 0.091 0.000 0.803 7 A CB 0.532 19.577 19.000 0.076 0.000 1.208 7 A HN 0.472 nan 8.150 nan 0.000 0.477 8 T N 2.724 117.314 114.554 0.060 0.000 2.761 8 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 8 T C 0.391 175.120 174.700 0.048 0.000 0.934 8 T CA 0.310 62.438 62.100 0.047 0.000 1.091 8 T CB 0.216 69.112 68.868 0.047 0.000 0.896 8 T HN 0.885 nan 8.240 nan 0.000 0.515 9 T N 0.104 114.682 114.554 0.040 0.000 2.893 9 T HA 0.800 5.150 4.350 -0.000 0.000 0.291 9 T C 0.015 174.740 174.700 0.042 0.000 1.028 9 T CA -0.944 61.180 62.100 0.040 0.000 0.995 9 T CB 1.939 70.825 68.868 0.031 0.000 1.051 9 T HN 0.582 nan 8.240 nan 0.000 0.470 10 T N -0.569 114.015 114.554 0.051 0.000 2.858 10 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 10 T C -0.929 173.799 174.700 0.047 0.000 1.052 10 T CA -0.906 61.227 62.100 0.053 0.000 1.009 10 T CB 2.017 70.933 68.868 0.079 0.000 1.241 10 T HN 0.840 nan 8.240 nan 0.000 0.542 11 Q N 0.298 120.121 119.800 0.038 0.000 2.331 11 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 11 Q C -0.012 176.007 176.000 0.031 0.000 1.006 11 Q CA -0.644 55.173 55.803 0.023 0.000 0.818 11 Q CB 1.487 30.222 28.738 -0.005 0.000 1.276 11 Q HN 0.968 nan 8.270 nan 0.000 0.450 12 T N -0.239 114.335 114.554 0.034 0.000 3.084 12 T HA 0.494 4.844 4.350 -0.000 0.000 0.270 12 T C 0.330 175.039 174.700 0.015 0.000 1.008 12 T CA 0.026 62.138 62.100 0.020 0.000 0.900 12 T CB 0.707 69.593 68.868 0.029 0.000 1.084 12 T HN 0.508 nan 8.240 nan 0.000 0.538 13 G N 0.618 109.431 108.800 0.023 0.000 2.690 13 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 13 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 13 G C -1.398 173.541 174.900 0.064 0.000 1.403 13 G CA -1.067 44.062 45.100 0.049 0.000 0.864 13 G HN 0.179 nan 8.290 nan 0.000 0.480 14 F N 2.382 122.323 119.950 -0.015 0.000 2.629 14 F HA 0.239 4.766 4.527 -0.000 0.000 0.369 14 F C 1.747 177.541 175.800 -0.010 0.000 1.125 14 F CA -0.591 57.401 58.000 -0.013 0.000 1.330 14 F CB 0.665 39.655 39.000 -0.016 0.000 1.071 14 F HN 0.572 nan 8.300 nan 0.000 0.595 15 R N 4.268 124.203 120.500 -0.943 0.000 2.585 15 R HA 0.315 4.655 4.340 -0.000 0.000 0.275 15 R C 0.680 176.725 176.300 -0.425 0.000 1.018 15 R CA 0.571 56.310 56.100 -0.601 0.000 1.072 15 R CB -0.464 29.489 30.300 -0.578 0.000 0.953 15 R HN 1.250 nan 8.270 nan 0.000 0.419 16 G N 2.286 110.977 108.800 -0.182 0.000 2.157 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 16 G C 0.406 175.299 174.900 -0.012 0.000 0.982 16 G CA 0.122 45.178 45.100 -0.073 0.000 0.650 16 G HN 0.552 nan 8.290 nan 0.000 0.527 17 L N 0.380 121.599 121.223 -0.007 0.000 2.640 17 L HA 0.372 4.712 4.340 -0.000 0.000 0.230 17 L C 1.690 178.561 176.870 0.001 0.000 1.123 17 L CA 0.728 55.579 54.840 0.018 0.000 0.900 17 L CB 0.250 42.339 42.059 0.051 0.000 1.146 17 L HN 0.571 nan 8.230 nan 0.000 0.484 18 S N 1.184 116.879 115.700 -0.009 0.000 3.628 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.373 18 S C 0.073 174.681 174.600 0.012 0.000 0.968 18 S CA 0.535 58.733 58.200 -0.002 0.000 1.215 18 S CB -0.893 62.307 63.200 -0.001 0.000 0.912 18 S HN 0.360 nan 8.310 nan 0.000 0.495 19 M N 1.162 120.771 119.600 0.016 0.000 2.294 19 M HA 0.666 5.146 4.480 -0.000 0.000 0.335 19 M C 0.581 176.910 176.300 0.047 0.000 1.079 19 M CA 0.320 55.641 55.300 0.035 0.000 0.982 19 M CB 2.124 34.742 32.600 0.032 0.000 1.651 19 M HN 0.589 nan 8.290 nan 0.000 0.437 20 G N 1.843 110.689 108.800 0.077 0.000 2.356 20 G HA2 0.100 4.059 3.960 -0.000 0.000 0.300 20 G HA3 0.100 4.059 3.960 -0.000 0.000 0.300 20 G C -1.838 173.129 174.900 0.112 0.000 1.331 20 G CA -1.013 44.146 45.100 0.098 0.000 0.905 20 G HN 0.611 nan 8.290 nan 0.000 0.587 21 E N -1.302 118.970 120.200 0.120 0.000 2.349 21 E HA 0.520 4.870 4.350 -0.000 0.000 0.262 21 E C -0.591 176.039 176.600 0.050 0.000 1.088 21 E CA -0.483 55.963 56.400 0.076 0.000 0.899 21 E CB 2.068 31.810 29.700 0.071 0.000 1.044 21 E HN 0.331 nan 8.360 nan 0.000 0.420 22 V N 3.818 123.751 119.914 0.031 0.000 2.445 22 V HA 0.210 4.330 4.120 -0.000 0.000 0.283 22 V C -1.064 175.053 176.094 0.038 0.000 1.014 22 V CA -0.759 61.562 62.300 0.036 0.000 0.852 22 V CB 0.931 32.774 31.823 0.033 0.000 1.021 22 V HN 0.421 nan 8.190 nan 0.000 0.435 23 L N 3.430 124.687 121.223 0.057 0.000 2.346 23 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 23 L C -0.379 176.571 176.870 0.132 0.000 1.006 23 L CA -0.611 54.275 54.840 0.077 0.000 0.817 23 L CB 1.565 43.663 42.059 0.065 0.000 1.272 23 L HN 0.740 nan 8.230 nan 0.000 0.421 24 H N 4.503 123.586 119.070 0.023 0.000 2.552 24 H HA 0.349 4.905 4.556 -0.000 0.000 0.311 24 H C -1.926 173.420 175.328 0.029 0.000 1.071 24 H CA -1.559 54.505 56.048 0.026 0.000 1.307 24 H CB 1.512 31.288 29.762 0.024 0.000 1.416 24 H HN 0.288 nan 8.280 nan 0.000 0.464 25 P HA -0.193 nan 4.420 nan 0.000 0.216 25 P C 1.072 178.246 177.300 -0.211 0.000 1.153 25 P CA 2.249 65.249 63.100 -0.166 0.000 0.858 25 P CB 0.105 31.718 31.700 -0.145 0.000 0.789 26 A N -1.203 121.360 122.820 -0.429 0.000 1.940 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 26 A C 2.206 179.754 177.584 -0.061 0.000 1.176 26 A CA 2.359 54.262 52.037 -0.222 0.000 0.631 26 A CB -1.759 17.106 19.000 -0.226 0.000 0.814 26 A HN 0.175 nan 8.150 nan 0.000 0.446 27 T N -0.716 113.843 114.554 0.008 0.000 2.770 27 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 27 T C 1.882 176.629 174.700 0.078 0.000 1.039 27 T CA 1.310 63.462 62.100 0.088 0.000 1.142 27 T CB -0.379 68.579 68.868 0.149 0.000 0.868 27 T HN 0.128 nan 8.240 nan 0.000 0.435 28 V N 2.012 121.970 119.914 0.074 0.000 2.332 28 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 28 V C 2.602 178.728 176.094 0.054 0.000 1.055 28 V CA 1.645 64.019 62.300 0.123 0.000 1.038 28 V CB -0.484 31.407 31.823 0.113 0.000 0.651 28 V HN 0.427 nan 8.190 nan 0.000 0.450 29 K N 0.087 120.478 120.400 -0.015 0.000 2.155 29 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 29 K C 2.130 178.701 176.600 -0.049 0.000 1.052 29 K CA 1.437 57.685 56.287 -0.066 0.000 0.948 29 K CB -0.202 32.259 32.500 -0.065 0.000 0.728 29 K HN 0.425 nan 8.250 nan 0.000 0.448 30 A N 1.873 124.691 122.820 -0.003 0.000 1.930 30 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 30 A C 1.927 179.537 177.584 0.043 0.000 1.175 30 A CA 1.308 53.357 52.037 0.019 0.000 0.627 30 A CB -0.227 18.796 19.000 0.039 0.000 0.815 30 A HN 0.281 nan 8.150 nan 0.000 0.443 31 K N -0.164 120.288 120.400 0.087 0.000 2.103 31 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 31 K C 1.980 178.645 176.600 0.107 0.000 1.052 31 K CA 1.240 57.634 56.287 0.180 0.000 0.945 31 K CB -0.169 32.535 32.500 0.339 0.000 0.722 31 K HN 0.412 nan 8.250 nan 0.000 0.443 32 K N 1.372 121.647 120.400 -0.208 0.000 2.032 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 32 K C 2.050 178.515 176.600 -0.224 0.000 1.048 32 K CA 1.534 57.458 56.287 -0.605 0.000 0.927 32 K CB 0.002 32.129 32.500 -0.622 0.000 0.712 32 K HN 0.158 nan 8.250 nan 0.000 0.441 33 E N 0.026 120.162 120.200 -0.107 0.000 2.110 33 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 33 E C 2.069 178.682 176.600 0.022 0.000 0.988 33 E CA 0.855 57.233 56.400 -0.036 0.000 0.804 33 E CB 0.092 29.780 29.700 -0.019 0.000 0.745 33 E HN 0.166 nan 8.360 nan 0.000 0.458 34 R N 0.833 121.365 120.500 0.052 0.000 2.066 34 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 34 R C 1.068 177.451 176.300 0.138 0.000 1.131 34 R CA 1.720 57.877 56.100 0.096 0.000 0.955 34 R CB -0.014 30.351 30.300 0.108 0.000 0.851 34 R HN 0.069 nan 8.270 nan 0.000 0.432 35 D N 0.350 120.844 120.400 0.157 0.000 2.348 35 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 35 D C 1.382 177.801 176.300 0.199 0.000 0.970 35 D CA 0.903 55.035 54.000 0.220 0.000 0.889 35 D CB 0.164 41.173 40.800 0.349 0.000 0.912 35 D HN 0.387 nan 8.370 nan 0.000 0.524 36 A N 0.487 123.375 122.820 0.114 0.000 2.066 36 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 36 A C 1.913 179.568 177.584 0.118 0.000 1.157 36 A CA 0.683 52.774 52.037 0.089 0.000 0.670 36 A CB -0.372 18.642 19.000 0.024 0.000 0.804 36 A HN 0.195 nan 8.150 nan 0.000 0.453 37 Q N -1.288 118.603 119.800 0.150 0.000 2.508 37 Q HA -0.101 4.239 4.340 -0.000 0.000 0.214 37 Q C -0.229 175.829 176.000 0.096 0.000 0.979 37 Q CA -0.018 55.877 55.803 0.154 0.000 0.911 37 Q CB -0.285 28.580 28.738 0.212 0.000 0.969 37 Q HN 0.635 nan 8.270 nan 0.000 0.504 38 Y N 3.081 123.302 120.300 -0.131 0.000 2.857 38 Y HA -0.012 4.538 4.550 -0.000 0.000 0.373 38 Y C -2.003 173.732 175.900 -0.275 0.000 1.346 38 Y CA -2.803 54.990 58.100 -0.511 0.000 1.736 38 Y CB -0.385 37.956 38.460 -0.197 0.000 1.236 38 Y HN 0.082 nan 8.280 nan 0.000 0.507 39 P HA -0.032 nan 4.420 nan 0.000 0.264 39 P C -2.409 174.850 177.300 -0.069 0.000 1.179 39 P CA -0.583 62.506 63.100 -0.018 0.000 0.763 39 P CB -0.006 31.722 31.700 0.047 0.000 0.806 40 P HA 0.082 nan 4.420 nan 0.000 0.272 40 P C -0.662 176.637 177.300 -0.002 0.000 1.240 40 P CA -0.243 62.817 63.100 -0.067 0.000 0.791 40 P CB 0.501 32.173 31.700 -0.046 0.000 0.978 41 A N 2.017 124.830 122.820 -0.013 0.000 2.477 41 A HA 0.249 4.569 4.320 -0.000 0.000 0.246 41 A C 0.670 178.243 177.584 -0.019 0.000 1.078 41 A CA -0.393 51.652 52.037 0.014 0.000 0.770 41 A CB -0.727 18.165 19.000 -0.180 0.000 1.011 41 A HN 0.515 nan 8.150 nan 0.000 0.494 42 L N 1.584 122.834 121.223 0.044 0.000 2.483 42 L HA 0.255 4.595 4.340 -0.000 0.000 0.276 42 L C 1.261 178.084 176.870 -0.078 0.000 1.213 42 L CA -0.207 54.629 54.840 -0.007 0.000 0.843 42 L CB 0.267 42.352 42.059 0.043 0.000 1.107 42 L HN 0.861 nan 8.230 nan 0.000 0.487 43 A N 2.489 125.276 122.820 -0.055 0.000 2.520 43 A HA 0.414 4.733 4.320 -0.000 0.000 0.235 43 A C 0.439 177.981 177.584 -0.069 0.000 1.065 43 A CA 0.010 52.010 52.037 -0.061 0.000 0.764 43 A CB 0.106 19.083 19.000 -0.038 0.000 1.002 43 A HN 0.825 nan 8.150 nan 0.000 0.502 44 A N 1.518 124.294 122.820 -0.075 0.000 2.488 44 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 44 A C 0.481 178.045 177.584 -0.033 0.000 1.083 44 A CA 0.273 52.270 52.037 -0.067 0.000 0.768 44 A CB -0.487 18.474 19.000 -0.065 0.000 1.017 44 A HN 2.069 nan 8.150 nan 0.000 0.496 45 V N 0.629 120.532 119.914 -0.018 0.000 2.834 45 V HA 0.597 4.717 4.120 -0.000 0.000 0.313 45 V C 0.107 176.204 176.094 0.005 0.000 1.060 45 V CA -1.156 61.145 62.300 0.001 0.000 0.989 45 V CB 1.376 33.210 31.823 0.019 0.000 1.041 45 V HN 0.884 nan 8.190 nan 0.000 0.459 46 K N 2.288 122.693 120.400 0.008 0.000 2.234 46 K HA 0.648 4.968 4.320 -0.000 0.000 0.282 46 K C 0.098 176.709 176.600 0.018 0.000 1.039 46 K CA -0.205 56.087 56.287 0.009 0.000 0.928 46 K CB 1.289 33.792 32.500 0.005 0.000 1.039 46 K HN 1.122 nan 8.250 nan 0.000 0.470 47 A N 4.835 127.667 122.820 0.020 0.000 2.444 47 A HA 0.124 4.444 4.320 -0.000 0.000 0.287 47 A C -0.905 176.689 177.584 0.018 0.000 1.195 47 A CA -0.160 51.893 52.037 0.026 0.000 0.858 47 A CB -0.151 18.866 19.000 0.028 0.000 1.117 47 A HN 0.760 nan 8.150 nan 0.000 0.521 48 E N 2.227 122.437 120.200 0.017 0.000 2.129 48 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 48 E C 0.935 177.535 176.600 -0.001 0.000 0.900 48 E CA 0.323 56.727 56.400 0.007 0.000 0.755 48 E CB 1.426 31.129 29.700 0.004 0.000 1.117 48 E HN 1.183 nan 8.360 nan 0.000 0.410 49 G N 4.420 113.218 108.800 -0.004 0.000 2.536 49 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 49 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 49 G C -2.121 172.769 174.900 -0.017 0.000 1.152 49 G CA -0.739 44.352 45.100 -0.014 0.000 0.970 49 G HN 0.516 nan 8.290 nan 0.000 0.549 50 P HA 0.389 nan 4.420 nan 0.000 0.282 50 P C -2.231 175.042 177.300 -0.046 0.000 1.274 50 P CA -1.164 61.909 63.100 -0.045 0.000 0.770 50 P CB 1.025 32.677 31.700 -0.081 0.000 0.867 51 P HA -0.114 nan 4.420 nan 0.000 0.261 51 P C 1.140 178.412 177.300 -0.046 0.000 1.173 51 P CA 0.252 63.349 63.100 -0.006 0.000 0.760 51 P CB 0.567 32.273 31.700 0.011 0.000 0.783 52 V N 1.293 121.178 119.914 -0.048 0.000 3.186 52 V HA -0.214 3.906 4.120 -0.000 0.000 0.270 52 V C 2.018 178.066 176.094 -0.076 0.000 1.149 52 V CA 1.841 64.063 62.300 -0.129 0.000 1.160 52 V CB -1.988 29.767 31.823 -0.114 0.000 0.758 52 V HN 0.566 nan 8.190 nan 0.000 0.516 53 S N 0.518 116.203 115.700 -0.024 0.000 2.383 53 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 53 S C 1.873 176.461 174.600 -0.021 0.000 1.030 53 S CA 1.755 59.955 58.200 -0.001 0.000 1.002 53 S CB -0.550 62.661 63.200 0.019 0.000 0.829 53 S HN 0.763 nan 8.310 nan 0.000 0.467 54 Q N 0.860 120.632 119.800 -0.047 0.000 1.946 54 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 54 Q C 2.519 178.454 176.000 -0.108 0.000 0.979 54 Q CA 1.447 57.213 55.803 -0.062 0.000 0.834 54 Q CB -0.660 28.040 28.738 -0.063 0.000 0.899 54 Q HN 0.415 nan 8.270 nan 0.000 0.431 55 V N 0.188 119.985 119.914 -0.195 0.000 2.278 55 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 55 V C 0.758 176.624 176.094 -0.380 0.000 1.062 55 V CA 1.635 63.721 62.300 -0.356 0.000 1.038 55 V CB -0.528 30.940 31.823 -0.592 0.000 0.646 55 V HN 0.206 nan 8.190 nan 0.000 0.447 56 Y N -0.761 119.460 120.300 -0.133 0.000 2.568 56 Y HA 0.393 4.943 4.550 -0.000 0.000 0.327 56 Y C 1.270 177.124 175.900 -0.077 0.000 1.163 56 Y CA -1.258 56.761 58.100 -0.134 0.000 1.219 56 Y CB 1.001 39.309 38.460 -0.252 0.000 1.308 56 Y HN -0.181 nan 8.280 nan 0.000 0.503 57 K N 0.172 120.670 120.400 0.163 0.000 2.098 57 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 57 K C 0.278 176.931 176.600 0.087 0.000 1.051 57 K CA 1.127 57.468 56.287 0.090 0.000 0.957 57 K CB 0.156 32.699 32.500 0.073 0.000 0.738 57 K HN 0.354 nan 8.250 nan 0.000 0.447 58 N N 0.800 119.567 118.700 0.112 0.000 2.644 58 N HA 0.096 4.836 4.740 -0.000 0.000 0.313 58 N C -1.842 173.776 175.510 0.180 0.000 1.863 58 N CA -0.129 53.003 53.050 0.137 0.000 0.918 58 N CB 0.804 39.379 38.487 0.146 0.000 1.320 58 N HN -0.231 nan 8.380 nan 0.000 0.490 59 V N 1.872 121.864 119.914 0.131 0.000 2.334 59 V HA 0.356 4.475 4.120 -0.000 0.000 0.281 59 V C 0.956 177.131 176.094 0.136 0.000 1.016 59 V CA -0.502 61.884 62.300 0.143 0.000 0.832 59 V CB 1.552 33.410 31.823 0.058 0.000 0.999 59 V HN 0.234 nan 8.190 nan 0.000 0.439 60 K N 2.820 123.312 120.400 0.152 0.000 2.262 60 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 60 K C 1.466 178.139 176.600 0.122 0.000 1.058 60 K CA 0.759 57.121 56.287 0.125 0.000 0.974 60 K CB 0.717 33.291 32.500 0.122 0.000 0.910 60 K HN 0.525 nan 8.250 nan 0.000 0.484 61 V N 1.273 121.269 119.914 0.136 0.000 2.403 61 V HA -0.017 4.103 4.120 -0.000 0.000 0.239 61 V C 1.751 177.935 176.094 0.149 0.000 1.041 61 V CA 0.913 63.288 62.300 0.124 0.000 1.051 61 V CB -0.209 31.676 31.823 0.103 0.000 0.704 61 V HN 0.091 nan 8.190 nan 0.000 0.472 62 L N 1.503 122.854 121.223 0.213 0.000 2.888 62 L HA 0.313 4.653 4.340 -0.000 0.000 0.237 62 L C 2.008 179.055 176.870 0.294 0.000 1.288 62 L CA 0.373 55.371 54.840 0.263 0.000 1.110 62 L CB -0.598 41.640 42.059 0.298 0.000 1.441 62 L HN 0.361 nan 8.230 nan 0.000 0.474 63 G N 0.929 109.843 108.800 0.189 0.000 2.471 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 63 G C 1.304 176.266 174.900 0.105 0.000 1.125 63 G CA 0.576 45.754 45.100 0.130 0.000 0.775 63 G HN 0.629 nan 8.290 nan 0.000 0.548 64 N N 0.128 118.897 118.700 0.114 0.000 2.398 64 N HA 0.073 4.813 4.740 -0.000 0.000 0.188 64 N C 0.625 176.197 175.510 0.104 0.000 1.122 64 N CA -0.184 52.919 53.050 0.089 0.000 0.866 64 N CB -0.251 38.282 38.487 0.076 0.000 0.970 64 N HN 0.199 nan 8.380 nan 0.000 0.462 65 L N 1.994 123.313 121.223 0.159 0.000 2.410 65 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 65 L C 0.628 177.588 176.870 0.150 0.000 1.144 65 L CA -0.407 54.544 54.840 0.184 0.000 0.863 65 L CB 0.425 42.666 42.059 0.302 0.000 1.140 65 L HN 0.195 nan 8.230 nan 0.000 0.463 66 T N -0.933 113.686 114.554 0.109 0.000 2.934 66 T HA -0.022 4.328 4.350 -0.000 0.000 0.306 66 T C 1.103 175.887 174.700 0.140 0.000 1.042 66 T CA -0.317 61.830 62.100 0.079 0.000 1.145 66 T CB 0.957 69.857 68.868 0.055 0.000 0.982 66 T HN 0.728 nan 8.240 nan 0.000 0.544 67 E N 2.281 122.541 120.200 0.100 0.000 2.240 67 E HA -0.390 3.960 4.350 -0.000 0.000 0.236 67 E C 2.352 179.095 176.600 0.238 0.000 1.085 67 E CA 2.125 58.632 56.400 0.179 0.000 0.979 67 E CB -0.709 29.016 29.700 0.041 0.000 0.845 67 E HN 0.938 nan 8.360 nan 0.000 0.483 68 A N 0.629 123.533 122.820 0.140 0.000 1.917 68 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 68 A C 1.908 179.569 177.584 0.128 0.000 1.182 68 A CA 2.142 54.249 52.037 0.115 0.000 0.633 68 A CB -0.642 18.399 19.000 0.068 0.000 0.819 68 A HN 0.378 nan 8.150 nan 0.000 0.448 69 E N -1.512 118.772 120.200 0.140 0.000 2.051 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 69 E C 1.816 178.518 176.600 0.171 0.000 0.991 69 E CA 1.267 57.749 56.400 0.137 0.000 0.799 69 E CB -0.339 29.442 29.700 0.135 0.000 0.748 69 E HN 0.670 nan 8.360 nan 0.000 0.449 70 F N 1.474 121.480 119.950 0.093 0.000 2.120 70 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 70 F C 1.898 177.727 175.800 0.048 0.000 1.095 70 F CA 1.387 59.441 58.000 0.090 0.000 1.249 70 F CB 0.052 39.148 39.000 0.160 0.000 0.995 70 F HN -0.083 nan 8.300 nan 0.000 0.480 71 L N -0.580 120.781 121.223 0.229 0.000 2.341 71 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 71 L C 2.486 179.352 176.870 -0.007 0.000 1.115 71 L CA 0.665 55.563 54.840 0.097 0.000 0.820 71 L CB -0.600 41.550 42.059 0.152 0.000 0.944 71 L HN 0.049 nan 8.230 nan 0.000 0.452 72 R N 0.074 120.586 120.500 0.020 0.000 2.096 72 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 72 R C 2.143 178.413 176.300 -0.049 0.000 1.127 72 R CA 1.918 58.023 56.100 0.009 0.000 0.968 72 R CB -0.163 30.174 30.300 0.063 0.000 0.861 72 R HN 0.205 nan 8.270 nan 0.000 0.440 73 T N 0.978 115.476 114.554 -0.093 0.000 2.737 73 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 73 T C 1.790 176.298 174.700 -0.320 0.000 1.038 73 T CA 1.224 63.204 62.100 -0.200 0.000 1.144 73 T CB -0.043 68.694 68.868 -0.218 0.000 0.866 73 T HN 0.149 nan 8.240 nan 0.000 0.434 74 M N 1.335 120.735 119.600 -0.334 0.000 2.159 74 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 74 M C 2.453 178.623 176.300 -0.217 0.000 1.063 74 M CA 1.417 56.549 55.300 -0.280 0.000 1.110 74 M CB -1.525 30.933 32.600 -0.236 0.000 1.374 74 M HN 0.269 nan 8.290 nan 0.000 0.411 75 T N 0.931 115.365 114.554 -0.200 0.000 2.777 75 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 75 T C 1.931 176.426 174.700 -0.343 0.000 1.040 75 T CA 1.492 63.475 62.100 -0.195 0.000 1.141 75 T CB -0.297 68.493 68.868 -0.131 0.000 0.868 75 T HN 0.469 nan 8.240 nan 0.000 0.444 76 A N 1.504 124.015 122.820 -0.515 0.000 1.858 76 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 76 A C 2.305 179.166 177.584 -1.206 0.000 1.190 76 A CA 1.259 52.650 52.037 -1.076 0.000 0.617 76 A CB -0.918 17.193 19.000 -1.483 0.000 0.827 76 A HN 0.484 nan 8.150 nan 0.000 0.443 77 I N -0.122 120.032 120.570 -0.693 0.000 2.145 77 I HA -0.303 3.867 4.170 -0.000 0.000 0.244 77 I C 2.552 178.571 176.117 -0.162 0.000 1.075 77 I CA 2.077 63.231 61.300 -0.243 0.000 1.332 77 I CB -0.781 37.125 38.000 -0.156 0.000 1.033 77 I HN 0.322 nan 8.210 nan 0.000 0.410 78 T N -0.508 113.931 114.554 -0.193 0.000 2.833 78 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 78 T C 1.747 176.391 174.700 -0.094 0.000 1.054 78 T CA 1.385 63.422 62.100 -0.105 0.000 1.135 78 T CB -0.252 68.566 68.868 -0.084 0.000 0.869 78 T HN 0.451 nan 8.240 nan 0.000 0.466 79 E N -0.780 119.303 120.200 -0.195 0.000 2.208 79 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 79 E C 1.575 178.220 176.600 0.075 0.000 0.988 79 E CA 0.685 57.003 56.400 -0.137 0.000 0.828 79 E CB 0.074 29.592 29.700 -0.304 0.000 0.763 79 E HN 0.545 nan 8.360 nan 0.000 0.478 80 W N -0.252 121.087 121.300 0.065 0.000 2.580 80 W HA 0.064 4.724 4.660 0.000 0.000 0.287 80 W C 2.030 178.611 176.519 0.103 0.000 1.175 80 W CA 0.145 57.605 57.345 0.190 0.000 1.409 80 W CB -0.581 28.976 29.460 0.162 0.000 1.101 80 W HN -0.023 nan 8.180 nan 0.000 0.558 81 V N 0.395 120.440 119.914 0.219 0.000 2.403 81 V HA -0.029 4.091 4.120 -0.000 0.000 0.239 81 V C 1.120 177.166 176.094 -0.081 0.000 1.041 81 V CA 1.774 64.067 62.300 -0.012 0.000 1.051 81 V CB -0.850 30.856 31.823 -0.196 0.000 0.704 81 V HN 0.119 nan 8.190 nan 0.000 0.472 82 S N -0.166 115.474 115.700 -0.100 0.000 2.139 82 S HA 0.339 4.809 4.470 -0.000 0.000 0.183 82 S C -1.691 172.853 174.600 -0.094 0.000 1.473 82 S CA -0.929 57.151 58.200 -0.200 0.000 1.263 82 S CB 0.990 64.000 63.200 -0.317 0.000 1.170 82 S HN 0.322 nan 8.310 nan 0.000 0.430 83 P HA -0.106 nan 4.420 nan 0.000 0.219 83 P C 1.242 178.531 177.300 -0.019 0.000 1.150 83 P CA 1.098 64.191 63.100 -0.013 0.000 0.814 83 P CB 0.141 31.859 31.700 0.030 0.000 0.787 84 Q N 0.005 119.784 119.800 -0.035 0.000 2.230 84 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 84 Q C 1.710 177.697 176.000 -0.021 0.000 0.963 84 Q CA 1.289 57.077 55.803 -0.024 0.000 0.866 84 Q CB -0.166 28.553 28.738 -0.032 0.000 0.931 84 Q HN 0.385 nan 8.270 nan 0.000 0.452 85 E N -0.332 119.841 120.200 -0.046 0.000 2.276 85 E HA 0.202 4.552 4.350 -0.000 0.000 0.193 85 E C 0.723 177.355 176.600 0.053 0.000 0.983 85 E CA 0.607 57.010 56.400 0.006 0.000 0.861 85 E CB 0.272 29.946 29.700 -0.043 0.000 0.817 85 E HN 0.370 nan 8.360 nan 0.000 0.485 86 G N -0.163 108.654 108.800 0.029 0.000 2.796 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.571 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.571 86 G C 0.995 175.943 174.900 0.079 0.000 1.370 86 G CA -0.560 44.565 45.100 0.041 0.000 0.856 86 G HN 0.221 nan 8.290 nan 0.000 0.538 87 C N -0.151 119.195 119.300 0.076 0.000 2.403 87 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 87 C C 3.149 178.240 174.990 0.168 0.000 1.269 87 C CA 2.445 61.539 59.018 0.126 0.000 1.774 87 C CB -1.636 26.168 27.740 0.108 0.000 1.993 87 C HN 1.269 nan 8.230 nan 0.000 0.496 88 T N -2.757 111.873 114.554 0.126 0.000 3.148 88 T HA -0.088 4.262 4.350 -0.000 0.000 0.253 88 T C 1.315 176.049 174.700 0.055 0.000 1.134 88 T CA 0.392 62.551 62.100 0.099 0.000 1.051 88 T CB -0.590 68.319 68.868 0.069 0.000 0.959 88 T HN 0.565 nan 8.240 nan 0.000 0.525 89 Y N 1.286 121.569 120.300 -0.028 0.000 2.207 89 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 89 Y C 2.126 177.947 175.900 -0.132 0.000 1.156 89 Y CA 0.516 58.571 58.100 -0.076 0.000 1.182 89 Y CB -0.448 37.964 38.460 -0.080 0.000 0.979 89 Y HN 0.416 nan 8.280 nan 0.000 0.521 90 C N -2.142 117.042 119.300 -0.192 0.000 3.123 90 C HA 0.265 4.725 4.460 -0.000 0.000 0.399 90 C C 0.476 175.300 174.990 -0.277 0.000 1.320 90 C CA -0.475 58.357 59.018 -0.310 0.000 1.949 90 C CB -0.599 26.959 27.740 -0.303 0.000 2.692 90 C HN 0.268 nan 8.230 nan 0.000 0.623 91 H N 1.559 120.647 119.070 0.029 0.000 2.483 91 H HA 0.305 4.861 4.556 -0.000 0.000 0.338 91 H C -0.912 174.414 175.328 -0.003 0.000 1.152 91 H CA 0.172 56.256 56.048 0.060 0.000 1.264 91 H CB 0.844 30.645 29.762 0.065 0.000 1.510 91 H HN 0.185 nan 8.280 nan 0.000 0.530 92 D N 1.144 121.616 120.400 0.120 0.000 2.425 92 D HA -0.071 4.569 4.640 -0.000 0.000 0.247 92 D C 1.259 177.604 176.300 0.076 0.000 1.147 92 D CA 0.217 54.249 54.000 0.053 0.000 0.879 92 D CB 0.656 41.465 40.800 0.015 0.000 1.179 92 D HN 0.629 nan 8.370 nan 0.000 0.456 93 E N 2.778 123.007 120.200 0.048 0.000 2.171 93 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 93 E C 0.299 176.915 176.600 0.028 0.000 0.997 93 E CA 1.229 57.654 56.400 0.041 0.000 0.810 93 E CB 0.172 29.888 29.700 0.027 0.000 0.738 93 E HN 0.482 nan 8.360 nan 0.000 0.467 94 N N -0.348 118.365 118.700 0.022 0.000 2.170 94 N HA 0.073 4.813 4.740 -0.000 0.000 0.222 94 N C -1.078 174.439 175.510 0.011 0.000 1.218 94 N CA -0.156 52.901 53.050 0.013 0.000 0.889 94 N CB 0.937 39.429 38.487 0.009 0.000 1.083 94 N HN -0.069 nan 8.380 nan 0.000 0.520 95 N N 0.758 119.469 118.700 0.017 0.000 2.549 95 N HA 0.211 4.951 4.740 -0.000 0.000 0.290 95 N C -0.330 175.204 175.510 0.040 0.000 1.122 95 N CA -0.237 52.822 53.050 0.015 0.000 0.885 95 N CB 1.073 39.560 38.487 0.001 0.000 1.455 95 N HN -0.075 nan 8.380 nan 0.000 0.521 96 L N 1.471 122.706 121.223 0.021 0.000 2.558 96 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 96 L C 1.757 178.731 176.870 0.174 0.000 1.128 96 L CA 0.571 55.422 54.840 0.019 0.000 0.868 96 L CB 0.002 41.931 42.059 -0.217 0.000 1.006 96 L HN 0.538 nan 8.230 nan 0.000 0.454 97 A N -0.838 122.028 122.820 0.077 0.000 2.147 97 A HA 0.015 4.335 4.320 -0.000 0.000 0.211 97 A C 1.365 178.862 177.584 -0.145 0.000 1.160 97 A CA 0.083 52.150 52.037 0.050 0.000 0.781 97 A CB -0.006 19.016 19.000 0.036 0.000 0.842 97 A HN 0.242 nan 8.150 nan 0.000 0.475 98 S N 0.551 116.169 115.700 -0.137 0.000 2.549 98 S HA 0.052 4.522 4.470 -0.000 0.000 0.286 98 S C 0.445 174.703 174.600 -0.571 0.000 1.314 98 S CA -0.021 58.036 58.200 -0.237 0.000 1.062 98 S CB 0.224 63.355 63.200 -0.116 0.000 0.865 98 S HN 0.504 nan 8.310 nan 0.000 0.498 99 E N 3.466 123.346 120.200 -0.535 0.000 2.496 99 E HA 0.208 4.558 4.350 -0.000 0.000 0.200 99 E C 1.607 178.063 176.600 -0.240 0.000 1.016 99 E CA 0.055 56.093 56.400 -0.602 0.000 0.962 99 E CB 0.086 29.558 29.700 -0.381 0.000 1.071 99 E HN 0.758 nan 8.360 nan 0.000 0.457 100 A N 1.909 124.615 122.820 -0.190 0.000 1.917 100 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 100 A C 1.086 178.631 177.584 -0.065 0.000 1.182 100 A CA 1.253 53.232 52.037 -0.097 0.000 0.633 100 A CB -0.135 18.817 19.000 -0.080 0.000 0.819 100 A HN 0.084 nan 8.150 nan 0.000 0.448 101 K N -0.586 119.756 120.400 -0.097 0.000 2.138 101 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 101 K C 0.524 177.067 176.600 -0.094 0.000 0.965 101 K CA -0.183 56.029 56.287 -0.125 0.000 0.868 101 K CB 0.910 33.258 32.500 -0.252 0.000 1.083 101 K HN 0.387 nan 8.250 nan 0.000 0.443 102 Y N 0.899 121.164 120.300 -0.058 0.000 2.224 102 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 102 Y C -1.129 174.766 175.900 -0.007 0.000 1.146 102 Y CA 0.486 58.576 58.100 -0.017 0.000 1.182 102 Y CB -1.838 36.615 38.460 -0.011 0.000 0.983 102 Y HN 0.452 nan 8.280 nan 0.000 0.524 103 P HA -0.238 nan 4.420 nan 0.000 0.218 103 P C 1.249 178.479 177.300 -0.117 0.000 1.146 103 P CA 1.937 64.835 63.100 -0.336 0.000 0.820 103 P CB -0.356 30.963 31.700 -0.635 0.000 0.778 104 Y N 0.903 121.066 120.300 -0.228 0.000 2.114 104 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 104 Y C 2.036 177.902 175.900 -0.057 0.000 1.143 104 Y CA 1.719 59.715 58.100 -0.174 0.000 1.135 104 Y CB -0.889 37.461 38.460 -0.183 0.000 0.980 104 Y HN -0.152 nan 8.280 nan 0.000 0.499 105 V N -3.291 116.776 119.914 0.256 0.000 2.591 105 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 105 V C 2.063 178.234 176.094 0.128 0.000 1.053 105 V CA 1.303 63.734 62.300 0.219 0.000 1.068 105 V CB -1.258 30.691 31.823 0.209 0.000 0.689 105 V HN 0.225 nan 8.190 nan 0.000 0.462 106 V N 1.441 121.438 119.914 0.139 0.000 2.343 106 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 106 V C 3.141 179.279 176.094 0.072 0.000 1.051 106 V CA 2.267 64.647 62.300 0.134 0.000 1.036 106 V CB -1.327 30.620 31.823 0.207 0.000 0.654 106 V HN 0.622 nan 8.190 nan 0.000 0.451 107 A N -0.247 122.574 122.820 0.002 0.000 1.940 107 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 107 A C 2.436 179.984 177.584 -0.059 0.000 1.176 107 A CA 2.017 54.018 52.037 -0.059 0.000 0.631 107 A CB -0.589 18.318 19.000 -0.154 0.000 0.814 107 A HN 0.452 nan 8.150 nan 0.000 0.446 108 R N -0.955 119.498 120.500 -0.078 0.000 2.081 108 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 108 R C 2.404 178.732 176.300 0.047 0.000 1.131 108 R CA 1.730 57.807 56.100 -0.039 0.000 0.960 108 R CB -0.194 30.099 30.300 -0.011 0.000 0.856 108 R HN 0.390 nan 8.270 nan 0.000 0.436 109 R N 0.585 121.134 120.500 0.082 0.000 2.092 109 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 109 R C 2.074 178.467 176.300 0.155 0.000 1.119 109 R CA 1.567 57.750 56.100 0.137 0.000 0.970 109 R CB -0.361 30.027 30.300 0.147 0.000 0.864 109 R HN 0.216 nan 8.270 nan 0.000 0.440 110 M N -0.111 119.552 119.600 0.105 0.000 2.374 110 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 110 M C 1.911 178.244 176.300 0.056 0.000 1.067 110 M CA 1.112 56.461 55.300 0.082 0.000 1.103 110 M CB -0.346 32.299 32.600 0.075 0.000 1.402 110 M HN 0.180 nan 8.290 nan 0.000 0.444 111 L N -0.334 120.919 121.223 0.050 0.000 2.131 111 L HA -0.158 4.181 4.340 -0.000 0.000 0.206 111 L C 2.270 179.183 176.870 0.072 0.000 1.087 111 L CA 1.065 55.934 54.840 0.048 0.000 0.767 111 L CB -0.318 41.759 42.059 0.029 0.000 0.917 111 L HN 0.322 nan 8.230 nan 0.000 0.441 112 E N -0.205 120.060 120.200 0.107 0.000 2.028 112 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 112 E C 2.155 178.835 176.600 0.134 0.000 0.988 112 E CA 1.328 57.822 56.400 0.156 0.000 0.799 112 E CB -0.135 29.696 29.700 0.218 0.000 0.755 112 E HN 0.360 nan 8.360 nan 0.000 0.447 113 M N 0.816 120.456 119.600 0.067 0.000 2.073 113 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 113 M C 2.128 178.306 176.300 -0.203 0.000 1.070 113 M CA 1.849 56.923 55.300 -0.377 0.000 1.103 113 M CB -0.253 32.126 32.600 -0.367 0.000 1.321 113 M HN 0.053 nan 8.290 nan 0.000 0.405 114 T N 0.387 114.899 114.554 -0.069 0.000 2.684 114 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 114 T C 1.674 176.380 174.700 0.010 0.000 1.036 114 T CA 1.851 63.934 62.100 -0.027 0.000 1.148 114 T CB -0.359 68.511 68.868 0.004 0.000 0.863 114 T HN 0.481 nan 8.240 nan 0.000 0.436 115 R N 0.786 121.307 120.500 0.036 0.000 2.189 115 R HA 0.142 4.482 4.340 -0.000 0.000 0.223 115 R C 2.653 178.993 176.300 0.067 0.000 1.092 115 R CA 0.936 57.072 56.100 0.060 0.000 0.989 115 R CB -0.314 30.031 30.300 0.076 0.000 0.876 115 R HN 0.367 nan 8.270 nan 0.000 0.457 116 A N 1.265 124.121 122.820 0.061 0.000 1.854 116 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 116 A C 2.089 179.771 177.584 0.164 0.000 1.192 116 A CA 0.989 53.091 52.037 0.109 0.000 0.611 116 A CB -0.454 18.616 19.000 0.116 0.000 0.832 116 A HN 0.143 nan 8.150 nan 0.000 0.442 117 I N 0.509 121.172 120.570 0.155 0.000 2.113 117 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 117 I C 1.977 178.210 176.117 0.192 0.000 1.064 117 I CA 1.658 63.106 61.300 0.247 0.000 1.320 117 I CB -0.541 37.513 38.000 0.090 0.000 1.028 117 I HN 0.354 nan 8.210 nan 0.000 0.406 118 N N -0.048 118.713 118.700 0.103 0.000 2.396 118 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 118 N C 1.708 177.247 175.510 0.048 0.000 1.028 118 N CA 1.475 54.569 53.050 0.074 0.000 0.893 118 N CB -0.158 38.365 38.487 0.060 0.000 0.967 118 N HN 0.410 nan 8.380 nan 0.000 0.440 119 T N 0.121 114.699 114.554 0.040 0.000 3.039 119 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 119 T C 1.163 175.823 174.700 -0.068 0.000 1.052 119 T CA 0.482 62.582 62.100 -0.000 0.000 1.125 119 T CB 0.235 69.112 68.868 0.015 0.000 0.908 119 T HN 0.140 nan 8.240 nan 0.000 0.473 120 N N -0.801 117.834 118.700 -0.108 0.000 2.193 120 N HA 0.171 4.910 4.740 -0.000 0.000 0.210 120 N C -0.400 174.660 175.510 -0.750 0.000 1.215 120 N CA -0.013 52.819 53.050 -0.364 0.000 0.901 120 N CB 0.426 38.711 38.487 -0.338 0.000 1.060 120 N HN 0.417 nan 8.380 nan 0.000 0.508 121 W N 0.734 122.040 121.300 0.010 0.000 1.903 121 W HA 0.334 4.993 4.660 -0.000 0.000 0.349 121 W C 1.116 177.631 176.519 -0.008 0.000 0.814 121 W CA -0.380 56.980 57.345 0.025 0.000 2.728 121 W CB 0.188 29.694 29.460 0.076 0.000 1.621 121 W HN -0.173 nan 8.180 nan 0.000 0.644 122 T N 0.397 114.934 114.554 -0.030 0.000 2.737 122 T HA -0.245 4.104 4.350 -0.000 0.000 0.269 122 T C 2.005 176.642 174.700 -0.104 0.000 1.040 122 T CA 1.529 63.591 62.100 -0.063 0.000 1.142 122 T CB 0.088 68.882 68.868 -0.123 0.000 0.861 122 T HN 0.164 nan 8.240 nan 0.000 0.456 123 Q N -0.432 119.217 119.800 -0.253 0.000 2.291 123 Q HA -0.080 4.260 4.340 -0.000 0.000 0.205 123 Q C 1.858 177.804 176.000 -0.090 0.000 0.970 123 Q CA 1.226 56.756 55.803 -0.455 0.000 0.876 123 Q CB -0.159 27.717 28.738 -1.436 0.000 0.935 123 Q HN 0.635 nan 8.270 nan 0.000 0.455 124 H N -0.244 118.882 119.070 0.093 0.000 2.316 124 H HA -0.009 4.547 4.556 -0.000 0.000 0.314 124 H C 1.790 177.198 175.328 0.134 0.000 1.057 124 H CA 1.689 57.863 56.048 0.210 0.000 1.402 124 H CB 0.201 30.141 29.762 0.297 0.000 1.443 124 H HN 0.048 nan 8.280 nan 0.000 0.559 125 V N -1.978 117.972 119.914 0.061 0.000 3.506 125 V HA 0.454 4.574 4.120 -0.000 0.000 0.263 125 V C 1.473 177.557 176.094 -0.016 0.000 1.203 125 V CA 0.666 62.962 62.300 -0.006 0.000 1.133 125 V CB -0.836 31.036 31.823 0.082 0.000 0.802 125 V HN 0.707 nan 8.190 nan 0.000 0.459 126 A N 0.871 123.683 122.820 -0.013 0.000 5.585 126 A HA -0.347 3.973 4.320 -0.000 0.000 0.295 126 A C 1.254 178.833 177.584 -0.008 0.000 1.985 126 A CA 1.737 53.760 52.037 -0.025 0.000 0.716 126 A CB -1.791 17.190 19.000 -0.032 0.000 1.237 126 A HN 0.525 nan 8.150 nan 0.000 0.371 127 Q N -0.387 119.410 119.800 -0.004 0.000 2.360 127 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 127 Q C 1.873 177.885 176.000 0.019 0.000 0.915 127 Q CA 1.177 56.985 55.803 0.007 0.000 0.943 127 Q CB 0.054 28.795 28.738 0.005 0.000 1.064 127 Q HN 0.818 nan 8.270 nan 0.000 0.511 128 T N -0.414 114.149 114.554 0.016 0.000 2.770 128 T HA 0.127 4.477 4.350 -0.000 0.000 0.258 128 T C 0.855 175.579 174.700 0.039 0.000 1.039 128 T CA 1.035 63.152 62.100 0.029 0.000 1.143 128 T CB -0.248 68.629 68.868 0.014 0.000 0.866 128 T HN 0.554 nan 8.240 nan 0.000 0.428 129 G N 0.987 109.803 108.800 0.026 0.000 2.846 129 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.660 129 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.660 129 G C -0.273 174.638 174.900 0.020 0.000 1.464 129 G CA -0.530 44.591 45.100 0.035 0.000 0.891 129 G HN 1.142 nan 8.290 nan 0.000 0.552 130 V N -1.583 118.334 119.914 0.005 0.000 2.732 130 V HA 1.008 5.128 4.120 -0.000 0.000 0.310 130 V C 0.635 176.688 176.094 -0.068 0.000 1.053 130 V CA 0.521 62.796 62.300 -0.043 0.000 0.957 130 V CB 1.687 33.473 31.823 -0.062 0.000 1.018 130 V HN 2.162 nan 8.190 nan 0.000 0.452 131 T N -0.930 113.520 114.554 -0.173 0.000 2.883 131 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 131 T C 1.017 175.478 174.700 -0.398 0.000 1.041 131 T CA 0.098 61.971 62.100 -0.377 0.000 1.007 131 T CB 0.968 69.343 68.868 -0.823 0.000 1.220 131 T HN 0.871 nan 8.240 nan 0.000 0.552 132 C N -0.572 118.462 119.300 -0.443 0.000 2.419 132 C HA -0.022 4.438 4.460 -0.000 0.000 0.281 132 C C 2.236 177.126 174.990 -0.167 0.000 1.336 132 C CA 0.345 59.295 59.018 -0.113 0.000 1.770 132 C CB -2.008 25.819 27.740 0.144 0.000 1.929 132 C HN 0.859 nan 8.230 nan 0.000 0.509 133 Y N 2.631 122.515 120.300 -0.693 0.000 2.224 133 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 133 Y C 2.517 178.162 175.900 -0.425 0.000 1.146 133 Y CA 2.028 59.812 58.100 -0.526 0.000 1.182 133 Y CB -0.774 37.240 38.460 -0.743 0.000 0.983 133 Y HN 0.321 nan 8.280 nan 0.000 0.524 134 T N -0.705 113.609 114.554 -0.400 0.000 2.649 134 T HA -0.332 4.018 4.350 -0.000 0.000 0.268 134 T C 1.927 176.433 174.700 -0.324 0.000 1.036 134 T CA 1.827 63.716 62.100 -0.352 0.000 1.157 134 T CB -1.044 67.675 68.868 -0.249 0.000 0.861 134 T HN 0.500 nan 8.240 nan 0.000 0.445 135 C N -0.155 118.971 119.300 -0.290 0.000 2.543 135 C HA 0.143 4.603 4.460 -0.000 0.000 0.289 135 C C 2.623 177.371 174.990 -0.405 0.000 1.368 135 C CA -0.315 58.515 59.018 -0.314 0.000 1.778 135 C CB -1.019 26.524 27.740 -0.327 0.000 2.155 135 C HN 0.598 nan 8.230 nan 0.000 0.529 136 H N 0.965 119.898 119.070 -0.228 0.000 2.421 136 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 136 H C 0.645 175.802 175.328 -0.286 0.000 1.087 136 H CA 0.928 56.860 56.048 -0.193 0.000 1.330 136 H CB -0.100 29.603 29.762 -0.099 0.000 1.388 136 H HN 0.295 nan 8.280 nan 0.000 0.526 137 R N -0.493 119.705 120.500 -0.505 0.000 3.405 137 R HA -0.181 4.159 4.340 -0.000 0.000 0.258 137 R C 1.117 177.274 176.300 -0.237 0.000 1.030 137 R CA 0.804 56.456 56.100 -0.748 0.000 0.691 137 R CB -2.711 27.317 30.300 -0.454 0.000 1.093 137 R HN 0.794 nan 8.270 nan 0.000 0.448 138 G N -1.654 107.144 108.800 -0.002 0.000 2.143 138 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.249 138 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.249 138 G C 0.162 175.089 174.900 0.044 0.000 0.981 138 G CA 0.874 46.058 45.100 0.140 0.000 0.665 138 G HN 0.969 nan 8.290 nan 0.000 0.528 139 T N -3.435 111.131 114.554 0.020 0.000 2.900 139 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 139 T C -1.418 173.310 174.700 0.046 0.000 1.044 139 T CA -1.179 60.911 62.100 -0.016 0.000 0.995 139 T CB 3.219 72.068 68.868 -0.030 0.000 1.072 139 T HN -0.129 nan 8.240 nan 0.000 0.473 140 P HA -0.041 nan 4.420 nan 0.000 0.214 140 P C 0.554 177.995 177.300 0.234 0.000 1.163 140 P CA 0.454 63.532 63.100 -0.036 0.000 0.889 140 P CB -0.040 31.496 31.700 -0.274 0.000 0.790 141 L N 0.765 122.067 121.223 0.132 0.000 2.313 141 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 141 L C -2.575 174.294 176.870 -0.001 0.000 1.092 141 L CA -2.424 52.474 54.840 0.097 0.000 0.831 141 L CB 0.130 42.224 42.059 0.058 0.000 1.159 141 L HN -0.161 nan 8.230 nan 0.000 0.442 142 P HA 0.208 nan 4.420 nan 0.000 0.271 142 P C -2.298 174.879 177.300 -0.205 0.000 1.216 142 P CA -1.422 61.520 63.100 -0.264 0.000 0.771 142 P CB 0.188 31.615 31.700 -0.454 0.000 0.864 143 P HA -0.169 nan 4.420 nan 0.000 0.215 143 P C -0.197 176.794 177.300 -0.515 0.000 1.157 143 P CA 1.764 64.635 63.100 -0.380 0.000 0.868 143 P CB -0.144 31.279 31.700 -0.462 0.000 0.788 144 Y N 0.661 120.893 120.300 -0.112 0.000 2.385 144 Y HA 0.382 4.932 4.550 -0.000 0.000 0.341 144 Y C 0.815 176.626 175.900 -0.148 0.000 0.965 144 Y CA -0.912 57.126 58.100 -0.103 0.000 1.180 144 Y CB 0.923 39.335 38.460 -0.081 0.000 1.139 144 Y HN -0.153 nan 8.280 nan 0.000 0.502 145 V N 0.491 120.362 119.914 -0.071 0.000 3.160 145 V HA 0.803 4.923 4.120 -0.000 0.000 0.310 145 V C -0.882 175.025 176.094 -0.313 0.000 1.181 145 V CA -1.254 60.921 62.300 -0.207 0.000 1.047 145 V CB 2.521 34.175 31.823 -0.283 0.000 1.068 145 V HN 0.442 nan 8.190 nan 0.000 0.441 146 R N 0.540 120.720 120.500 -0.534 0.000 2.561 146 R HA 0.652 4.992 4.340 -0.000 0.000 0.297 146 R C -1.465 174.414 176.300 -0.702 0.000 0.969 146 R CA -0.717 54.927 56.100 -0.760 0.000 0.879 146 R CB 1.388 30.741 30.300 -1.577 0.000 1.178 146 R HN 0.887 nan 8.270 nan 0.000 0.445 147 Y N 1.283 121.410 120.300 -0.287 0.000 2.480 147 Y HA 0.289 4.838 4.550 -0.000 0.000 0.323 147 Y C 1.664 177.575 175.900 0.019 0.000 1.267 147 Y CA -0.643 57.399 58.100 -0.096 0.000 1.336 147 Y CB 0.852 39.270 38.460 -0.071 0.000 1.361 147 Y HN 0.360 nan 8.280 nan 0.000 0.518 148 L N 1.475 122.865 121.223 0.277 0.000 2.762 148 L HA 0.012 4.352 4.340 -0.000 0.000 0.250 148 L C -0.391 176.573 176.870 0.156 0.000 1.160 148 L CA 0.740 55.719 54.840 0.232 0.000 0.951 148 L CB -1.288 40.858 42.059 0.145 0.000 1.148 148 L HN 0.671 nan 8.230 nan 0.000 0.424 149 E N -0.995 119.286 120.200 0.135 0.000 2.372 149 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 149 E C -2.864 173.744 176.600 0.014 0.000 0.946 149 E CA -2.282 54.170 56.400 0.087 0.000 0.769 149 E CB 1.356 31.105 29.700 0.083 0.000 1.230 149 E HN -0.239 nan 8.360 nan 0.000 0.442 150 P HA -0.026 nan 4.420 nan 0.000 0.265 150 P C -0.368 176.879 177.300 -0.088 0.000 1.193 150 P CA 0.306 63.306 63.100 -0.168 0.000 0.765 150 P CB 0.718 32.288 31.700 -0.218 0.000 0.823 151 T N 0.512 115.010 114.554 -0.094 0.000 2.907 151 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 151 T C -0.821 173.857 174.700 -0.037 0.000 1.066 151 T CA -0.883 61.191 62.100 -0.044 0.000 1.012 151 T CB 1.436 70.307 68.868 0.005 0.000 1.184 151 T HN 0.205 nan 8.240 nan 0.000 0.522 152 L N 1.339 122.546 121.223 -0.027 0.000 2.505 152 L HA 0.663 5.003 4.340 -0.000 0.000 0.259 152 L C -2.730 174.133 176.870 -0.013 0.000 0.952 152 L CA -1.873 52.956 54.840 -0.018 0.000 0.840 152 L CB 2.432 44.470 42.059 -0.034 0.000 1.358 152 L HN 0.534 nan 8.230 nan 0.000 0.409 153 P HA 0.362 nan 4.420 nan 0.000 0.279 153 P C 0.978 178.291 177.300 0.021 0.000 1.252 153 P CA -0.464 62.641 63.100 0.008 0.000 0.811 153 P CB 0.906 32.609 31.700 0.006 0.000 1.035 154 L N -0.362 120.904 121.223 0.072 0.000 2.079 154 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 154 L C 1.198 178.113 176.870 0.075 0.000 1.081 154 L CA 1.356 56.288 54.840 0.153 0.000 0.752 154 L CB -0.596 41.622 42.059 0.265 0.000 0.896 154 L HN 0.497 nan 8.230 nan 0.000 0.433 155 N N 1.480 120.161 118.700 -0.032 0.000 2.401 155 N HA -0.037 4.703 4.740 -0.000 0.000 0.255 155 N C 0.491 175.876 175.510 -0.208 0.000 1.110 155 N CA -0.089 52.747 53.050 -0.357 0.000 0.949 155 N CB 0.719 39.036 38.487 -0.284 0.000 1.110 155 N HN 0.181 nan 8.380 nan 0.000 0.490 156 N N 3.158 121.721 118.700 -0.229 0.000 2.515 156 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 156 N C 0.537 175.987 175.510 -0.100 0.000 1.182 156 N CA 0.583 53.565 53.050 -0.113 0.000 0.879 156 N CB -0.013 38.431 38.487 -0.071 0.000 0.984 156 N HN 0.457 nan 8.380 nan 0.000 0.453 157 R N -0.358 120.061 120.500 -0.135 0.000 2.310 157 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 157 R C -0.220 176.045 176.300 -0.059 0.000 0.933 157 R CA 0.232 56.277 56.100 -0.091 0.000 1.054 157 R CB 0.142 30.378 30.300 -0.106 0.000 0.985 157 R HN 0.479 nan 8.270 nan 0.000 0.489 158 E N 0.513 120.680 120.200 -0.055 0.000 2.222 158 E HA 0.192 4.542 4.350 -0.000 0.000 0.267 158 E C -0.635 175.953 176.600 -0.020 0.000 0.963 158 E CA -0.619 55.764 56.400 -0.029 0.000 0.837 158 E CB 1.742 31.430 29.700 -0.020 0.000 1.183 158 E HN -0.055 nan 8.360 nan 0.000 0.403 159 T N 1.129 115.677 114.554 -0.009 0.000 2.799 159 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 159 T C -2.391 172.309 174.700 0.000 0.000 0.973 159 T CA -1.860 60.237 62.100 -0.005 0.000 1.035 159 T CB 0.866 69.734 68.868 -0.001 0.000 0.932 159 T HN 0.144 nan 8.240 nan 0.000 0.469 160 P HA 0.262 nan 4.420 nan 0.000 0.275 160 P C 0.551 177.864 177.300 0.022 0.000 1.227 160 P CA -0.493 62.611 63.100 0.007 0.000 0.781 160 P CB 0.357 32.059 31.700 0.003 0.000 0.906 161 T N -1.145 113.426 114.554 0.027 0.000 2.726 161 T HA 0.008 4.358 4.350 -0.000 0.000 0.294 161 T C 1.259 176.014 174.700 0.091 0.000 1.013 161 T CA 0.206 62.336 62.100 0.050 0.000 0.996 161 T CB 0.243 69.135 68.868 0.040 0.000 1.016 161 T HN 0.419 nan 8.240 nan 0.000 0.529 162 H N 0.581 119.645 119.070 -0.009 0.000 2.267 162 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 162 H C 1.945 177.267 175.328 -0.010 0.000 1.080 162 H CA 2.348 58.390 56.048 -0.011 0.000 1.278 162 H CB -1.016 28.740 29.762 -0.009 0.000 1.365 162 H HN 0.383 nan 8.280 nan 0.000 0.489 163 V N 0.979 120.823 119.914 -0.116 0.000 2.278 163 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 163 V C 2.471 178.510 176.094 -0.092 0.000 1.062 163 V CA 2.394 64.591 62.300 -0.173 0.000 1.038 163 V CB -0.685 31.083 31.823 -0.092 0.000 0.646 163 V HN 0.475 nan 8.190 nan 0.000 0.447 164 E N -0.333 119.844 120.200 -0.039 0.000 2.160 164 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 164 E C 1.176 177.761 176.600 -0.026 0.000 0.991 164 E CA 0.427 56.810 56.400 -0.029 0.000 0.810 164 E CB -0.027 29.666 29.700 -0.012 0.000 0.742 164 E HN 0.547 nan 8.360 nan 0.000 0.466 165 R N 0.690 121.184 120.500 -0.011 0.000 2.570 165 R HA -0.025 4.315 4.340 -0.000 0.000 0.277 165 R C 1.159 177.444 176.300 -0.024 0.000 1.039 165 R CA -0.319 55.778 56.100 -0.005 0.000 1.065 165 R CB 0.803 31.131 30.300 0.046 0.000 0.964 165 R HN 0.048 nan 8.270 nan 0.000 0.428 166 V N 3.098 122.992 119.914 -0.034 0.000 2.720 166 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 166 V C 1.369 177.448 176.094 -0.026 0.000 1.082 166 V CA 1.917 64.199 62.300 -0.030 0.000 1.101 166 V CB -0.275 31.510 31.823 -0.064 0.000 0.693 166 V HN 0.691 nan 8.190 nan 0.000 0.479 167 E N -0.434 119.751 120.200 -0.026 0.000 2.216 167 E HA -0.045 4.304 4.350 -0.000 0.000 0.192 167 E C 0.990 177.573 176.600 -0.029 0.000 0.988 167 E CA 0.608 56.995 56.400 -0.021 0.000 0.834 167 E CB -0.165 29.536 29.700 0.002 0.000 0.772 167 E HN 0.524 nan 8.360 nan 0.000 0.479 168 T N 1.536 116.055 114.554 -0.057 0.000 2.775 168 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 168 T C 0.730 175.379 174.700 -0.086 0.000 0.909 168 T CA -0.221 61.797 62.100 -0.137 0.000 1.081 168 T CB 0.704 69.374 68.868 -0.330 0.000 0.891 168 T HN 0.019 nan 8.240 nan 0.000 0.544 169 R N 1.738 122.197 120.500 -0.068 0.000 2.120 169 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 169 R C 2.617 178.906 176.300 -0.017 0.000 1.123 169 R CA 1.403 57.475 56.100 -0.047 0.000 0.975 169 R CB -0.389 29.869 30.300 -0.070 0.000 0.866 169 R HN 0.634 nan 8.270 nan 0.000 0.446 170 S N -0.232 115.438 115.700 -0.050 0.000 2.419 170 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 170 S C 1.950 176.538 174.600 -0.019 0.000 1.016 170 S CA 1.022 59.200 58.200 -0.036 0.000 0.974 170 S CB -0.346 62.816 63.200 -0.063 0.000 0.786 170 S HN 0.528 nan 8.310 nan 0.000 0.492 171 G N -0.424 108.356 108.800 -0.033 0.000 3.026 171 G HA2 0.053 4.013 3.960 -0.000 0.000 0.208 171 G HA3 0.053 4.013 3.960 -0.000 0.000 0.208 171 G C 0.809 175.715 174.900 0.010 0.000 1.169 171 G CA -0.175 44.907 45.100 -0.030 0.000 0.788 171 G HN 0.461 nan 8.290 nan 0.000 0.533 172 Y N 1.052 121.305 120.300 -0.078 0.000 2.089 172 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 172 Y C 2.674 178.534 175.900 -0.067 0.000 1.139 172 Y CA 1.564 59.621 58.100 -0.072 0.000 1.123 172 Y CB -0.387 38.030 38.460 -0.071 0.000 0.980 172 Y HN 0.042 nan 8.280 nan 0.000 0.493 173 V N -0.747 119.131 119.914 -0.060 0.000 2.392 173 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 173 V C 2.301 178.279 176.094 -0.194 0.000 1.059 173 V CA 1.808 64.020 62.300 -0.147 0.000 1.051 173 V CB -0.738 31.067 31.823 -0.031 0.000 0.658 173 V HN 0.376 nan 8.190 nan 0.000 0.455 174 V N -0.450 119.375 119.914 -0.147 0.000 2.379 174 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 174 V C 2.487 178.459 176.094 -0.204 0.000 1.044 174 V CA 1.816 64.020 62.300 -0.159 0.000 1.036 174 V CB -0.785 30.974 31.823 -0.105 0.000 0.664 174 V HN 0.456 nan 8.190 nan 0.000 0.453 175 R N -0.563 119.813 120.500 -0.208 0.000 2.127 175 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 175 R C 2.141 178.295 176.300 -0.242 0.000 1.134 175 R CA 1.322 57.300 56.100 -0.203 0.000 0.975 175 R CB -0.391 29.799 30.300 -0.182 0.000 0.865 175 R HN 0.340 nan 8.270 nan 0.000 0.447 176 L N 0.184 121.191 121.223 -0.360 0.000 2.102 176 L HA 0.110 4.450 4.340 -0.000 0.000 0.202 176 L C 2.232 179.006 176.870 -0.160 0.000 1.076 176 L CA 1.654 56.314 54.840 -0.300 0.000 0.761 176 L CB -0.956 40.816 42.059 -0.477 0.000 0.921 176 L HN 0.056 nan 8.230 nan 0.000 0.444 177 A N -0.361 122.338 122.820 -0.201 0.000 1.917 177 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 177 A C 2.234 179.644 177.584 -0.291 0.000 1.182 177 A CA 1.895 53.810 52.037 -0.202 0.000 0.633 177 A CB -0.537 18.337 19.000 -0.209 0.000 0.819 177 A HN 0.447 nan 8.150 nan 0.000 0.448 178 K N -1.987 118.205 120.400 -0.347 0.000 2.283 178 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 178 K C 1.643 178.142 176.600 -0.168 0.000 1.048 178 K CA 1.134 57.164 56.287 -0.428 0.000 0.948 178 K CB -0.228 32.070 32.500 -0.337 0.000 0.742 178 K HN 0.664 nan 8.250 nan 0.000 0.458 179 Y N 1.912 122.094 120.300 -0.197 0.000 2.519 179 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 179 Y C 1.176 177.020 175.900 -0.094 0.000 1.128 179 Y CA 0.887 58.915 58.100 -0.119 0.000 1.282 179 Y CB 0.358 38.764 38.460 -0.090 0.000 1.027 179 Y HN -0.052 nan 8.280 nan 0.000 0.551 180 T N -2.564 111.914 114.554 -0.127 0.000 3.316 180 T HA 0.581 4.931 4.350 -0.000 0.000 0.253 180 T C 0.667 175.283 174.700 -0.140 0.000 0.995 180 T CA -0.192 61.814 62.100 -0.157 0.000 1.031 180 T CB -0.286 68.531 68.868 -0.086 0.000 1.125 180 T HN 0.421 nan 8.240 nan 0.000 0.539 181 A N 0.805 123.556 122.820 -0.115 0.000 2.783 181 A HA -0.250 4.070 4.320 -0.000 0.000 0.292 181 A C 0.880 178.566 177.584 0.169 0.000 1.495 181 A CA 1.175 53.221 52.037 0.016 0.000 0.787 181 A CB -2.783 16.195 19.000 -0.037 0.000 1.017 181 A HN 1.288 nan 8.150 nan 0.000 0.516 182 Y N -2.885 117.363 120.300 -0.087 0.000 4.929 182 Y HA -0.300 4.250 4.550 -0.000 0.000 0.252 182 Y C 1.296 177.152 175.900 -0.072 0.000 0.950 182 Y CA 1.840 59.898 58.100 -0.070 0.000 1.935 182 Y CB -2.396 36.027 38.460 -0.062 0.000 1.440 182 Y HN 1.628 nan 8.280 nan 0.000 0.567 183 S N 0.168 115.869 115.700 0.001 0.000 2.606 183 S HA 0.603 5.073 4.470 -0.000 0.000 0.257 183 S C 1.170 175.755 174.600 -0.024 0.000 1.327 183 S CA -0.219 57.958 58.200 -0.038 0.000 0.984 183 S CB 1.689 64.796 63.200 -0.155 0.000 0.941 183 S HN 0.783 nan 8.310 nan 0.000 0.576 184 A N 0.440 123.260 122.820 0.000 0.000 2.507 184 A HA 0.418 4.738 4.320 -0.000 0.000 0.270 184 A C 0.452 178.062 177.584 0.043 0.000 1.318 184 A CA -0.592 51.452 52.037 0.013 0.000 0.924 184 A CB -0.718 18.301 19.000 0.033 0.000 1.061 184 A HN 0.754 nan 8.150 nan 0.000 0.516 185 L N 1.214 122.468 121.223 0.052 0.000 2.562 185 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 185 L C 1.089 178.048 176.870 0.148 0.000 1.167 185 L CA -0.038 54.908 54.840 0.177 0.000 0.917 185 L CB 0.103 42.246 42.059 0.140 0.000 1.187 185 L HN 0.455 nan 8.230 nan 0.000 0.482 186 N N 3.388 122.136 118.700 0.079 0.000 2.652 186 N HA 0.062 4.801 4.740 -0.000 0.000 0.259 186 N C -1.304 173.852 175.510 -0.590 0.000 1.240 186 N CA -0.091 52.818 53.050 -0.235 0.000 0.951 186 N CB 0.082 38.378 38.487 -0.318 0.000 1.281 186 N HN 0.369 nan 8.380 nan 0.000 0.507 187 Y N -0.962 119.348 120.300 0.018 0.000 2.553 187 Y HA 0.238 4.788 4.550 -0.000 0.000 0.347 187 Y C -0.423 175.515 175.900 0.063 0.000 1.019 187 Y CA -1.492 56.633 58.100 0.042 0.000 1.032 187 Y CB 1.219 39.722 38.460 0.071 0.000 1.284 187 Y HN -0.024 nan 8.280 nan 0.000 0.466 188 D N 2.937 123.447 120.400 0.183 0.000 2.454 188 D HA 0.362 5.002 4.640 -0.000 0.000 0.225 188 D C -2.131 174.298 176.300 0.216 0.000 1.081 188 D CA -2.584 51.523 54.000 0.178 0.000 0.864 188 D CB 1.536 42.392 40.800 0.093 0.000 1.040 188 D HN 0.112 nan 8.370 nan 0.000 0.517 189 P HA -0.130 nan 4.420 nan 0.000 0.217 189 P C 1.211 178.708 177.300 0.329 0.000 1.148 189 P CA 0.562 63.916 63.100 0.423 0.000 0.828 189 P CB 0.016 31.970 31.700 0.423 0.000 0.783 190 F N 1.483 121.567 119.950 0.224 0.000 2.031 190 F HA -0.208 4.319 4.527 -0.000 0.000 0.295 190 F C 2.195 178.007 175.800 0.020 0.000 1.133 190 F CA 2.486 60.556 58.000 0.117 0.000 1.188 190 F CB -1.384 37.591 39.000 -0.043 0.000 0.974 190 F HN -0.035 nan 8.300 nan 0.000 0.473 191 T N -1.394 112.952 114.554 -0.345 0.000 2.904 191 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 191 T C 2.075 176.563 174.700 -0.353 0.000 1.059 191 T CA 1.397 63.248 62.100 -0.416 0.000 1.137 191 T CB -0.624 68.164 68.868 -0.133 0.000 0.879 191 T HN 0.368 nan 8.240 nan 0.000 0.467 192 M N -0.301 119.097 119.600 -0.338 0.000 2.117 192 M HA 0.081 4.561 4.480 -0.000 0.000 0.262 192 M C 1.487 177.315 176.300 -0.785 0.000 1.065 192 M CA 1.799 56.737 55.300 -0.604 0.000 1.114 192 M CB -0.328 31.789 32.600 -0.805 0.000 1.361 192 M HN 0.281 nan 8.290 nan 0.000 0.408 193 F N -1.532 118.342 119.950 -0.125 0.000 2.699 193 F HA 0.223 4.750 4.527 -0.000 0.000 0.295 193 F C 1.751 177.451 175.800 -0.168 0.000 1.052 193 F CA 0.218 58.150 58.000 -0.113 0.000 1.239 193 F CB 0.025 38.991 39.000 -0.057 0.000 1.018 193 F HN -0.103 nan 8.300 nan 0.000 0.627 194 L N -0.974 120.183 121.223 -0.110 0.000 2.470 194 L HA 0.283 4.623 4.340 -0.000 0.000 0.219 194 L C 2.330 179.030 176.870 -0.284 0.000 1.071 194 L CA 0.762 55.517 54.840 -0.141 0.000 0.850 194 L CB -0.462 41.609 42.059 0.020 0.000 1.040 194 L HN 0.043 nan 8.230 nan 0.000 0.475 195 A N 0.951 123.438 122.820 -0.556 0.000 2.066 195 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 195 A C 0.711 178.169 177.584 -0.209 0.000 1.157 195 A CA 1.591 53.358 52.037 -0.450 0.000 0.670 195 A CB -0.501 18.161 19.000 -0.563 0.000 0.804 195 A HN 0.683 nan 8.150 nan 0.000 0.453 196 N N -2.267 116.324 118.700 -0.182 0.000 3.378 196 N HA 0.213 4.953 4.740 -0.000 0.000 0.294 196 N C -1.291 174.168 175.510 -0.084 0.000 1.544 196 N CA -0.054 52.931 53.050 -0.108 0.000 0.872 196 N CB -0.003 38.427 38.487 -0.095 0.000 1.670 196 N HN -0.066 nan 8.380 nan 0.000 0.551 197 D N -1.412 118.956 120.400 -0.055 0.000 2.525 197 D HA 0.210 4.850 4.640 -0.000 0.000 0.229 197 D C 0.316 176.603 176.300 -0.020 0.000 1.202 197 D CA -0.193 53.786 54.000 -0.034 0.000 0.828 197 D CB 0.212 40.997 40.800 -0.025 0.000 1.008 197 D HN 0.549 nan 8.370 nan 0.000 0.493 198 K N 0.132 120.508 120.400 -0.039 0.000 2.057 198 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 198 K C 0.827 177.420 176.600 -0.012 0.000 1.050 198 K CA 0.716 56.982 56.287 -0.035 0.000 0.935 198 K CB 0.348 32.808 32.500 -0.066 0.000 0.715 198 K HN 0.086 nan 8.250 nan 0.000 0.439 199 R N 0.976 121.474 120.500 -0.004 0.000 2.604 199 R HA 0.167 4.507 4.340 -0.000 0.000 0.287 199 R C -0.442 175.979 176.300 0.203 0.000 0.970 199 R CA -0.688 55.449 56.100 0.062 0.000 0.946 199 R CB 1.422 31.670 30.300 -0.086 0.000 1.127 199 R HN -0.063 nan 8.270 nan 0.000 0.473 200 Q N 1.402 121.325 119.800 0.206 0.000 2.274 200 Q HA 0.144 4.484 4.340 -0.000 0.000 0.256 200 Q C 0.211 176.325 176.000 0.190 0.000 0.927 200 Q CA -0.074 55.828 55.803 0.165 0.000 0.939 200 Q CB 1.772 30.576 28.738 0.111 0.000 1.201 200 Q HN 0.513 nan 8.270 nan 0.000 0.426 201 V N 3.668 123.611 119.914 0.047 0.000 2.719 201 V HA -0.016 4.104 4.120 -0.000 0.000 0.252 201 V C 0.673 176.724 176.094 -0.071 0.000 1.065 201 V CA 1.162 63.359 62.300 -0.173 0.000 1.086 201 V CB -0.494 31.168 31.823 -0.268 0.000 0.700 201 V HN 0.634 nan 8.190 nan 0.000 0.467 202 R N 0.425 120.943 120.500 0.030 0.000 2.340 202 R HA 0.304 4.644 4.340 -0.000 0.000 0.300 202 R C 0.652 176.975 176.300 0.038 0.000 1.069 202 R CA 0.213 56.342 56.100 0.048 0.000 0.984 202 R CB 1.311 31.673 30.300 0.102 0.000 1.003 202 R HN 0.290 nan 8.270 nan 0.000 0.459 203 V N -0.337 119.585 119.914 0.015 0.000 3.484 203 V HA 0.112 4.232 4.120 -0.000 0.000 0.252 203 V C 0.748 176.850 176.094 0.014 0.000 1.282 203 V CA -0.218 62.090 62.300 0.015 0.000 1.104 203 V CB 0.370 32.190 31.823 -0.005 0.000 0.868 203 V HN 0.307 nan 8.190 nan 0.000 0.457 204 V N 4.088 124.009 119.914 0.011 0.000 2.637 204 V HA 0.285 4.405 4.120 -0.000 0.000 0.296 204 V C -1.601 174.509 176.094 0.028 0.000 1.046 204 V CA -0.871 61.438 62.300 0.014 0.000 1.066 204 V CB 0.310 32.146 31.823 0.022 0.000 0.968 204 V HN 0.436 nan 8.190 nan 0.000 0.483 205 P HA 0.307 nan 4.420 nan 0.000 0.279 205 P C -0.513 176.803 177.300 0.027 0.000 1.252 205 P CA -0.507 62.608 63.100 0.024 0.000 0.811 205 P CB 0.950 32.660 31.700 0.017 0.000 1.035 206 Q N -0.178 119.639 119.800 0.028 0.000 2.175 206 Q HA 0.162 4.502 4.340 -0.000 0.000 0.225 206 Q C 0.141 176.152 176.000 0.019 0.000 0.837 206 Q CA 0.229 56.050 55.803 0.029 0.000 1.032 206 Q CB 0.434 29.195 28.738 0.038 0.000 1.137 206 Q HN 0.622 nan 8.270 nan 0.000 0.483 207 T N -4.767 109.796 114.554 0.014 0.000 2.900 207 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 207 T C 0.988 175.691 174.700 0.006 0.000 1.044 207 T CA -0.190 61.916 62.100 0.009 0.000 0.995 207 T CB 1.954 70.827 68.868 0.008 0.000 1.072 207 T HN -0.047 nan 8.240 nan 0.000 0.473 208 A N 2.195 125.017 122.820 0.002 0.000 1.908 208 A HA 0.211 4.531 4.320 -0.000 0.000 0.218 208 A C 0.956 178.540 177.584 -0.000 0.000 1.181 208 A CA 0.928 52.964 52.037 -0.001 0.000 0.627 208 A CB -0.748 18.250 19.000 -0.003 0.000 0.818 208 A HN 0.784 nan 8.150 nan 0.000 0.445 209 L N -0.771 120.453 121.223 0.002 0.000 2.334 209 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 209 L C -2.558 174.314 176.870 0.004 0.000 1.020 209 L CA -2.385 52.456 54.840 0.002 0.000 0.812 209 L CB 1.420 43.480 42.059 0.002 0.000 1.264 209 L HN -0.035 nan 8.230 nan 0.000 0.439 210 P HA 0.108 nan 4.420 nan 0.000 0.276 210 P C -0.522 176.782 177.300 0.007 0.000 1.264 210 P CA -0.477 62.627 63.100 0.007 0.000 0.769 210 P CB 0.447 32.152 31.700 0.007 0.000 0.840 211 L N 5.834 127.062 121.223 0.009 0.000 2.559 211 L HA -0.004 4.336 4.340 -0.000 0.000 0.274 211 L C -0.226 176.650 176.870 0.009 0.000 1.205 211 L CA 0.295 55.141 54.840 0.009 0.000 0.907 211 L CB 0.189 42.254 42.059 0.010 0.000 1.153 211 L HN 0.108 nan 8.230 nan 0.000 0.490 212 V N 6.747 126.666 119.914 0.008 0.000 2.479 212 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 212 V C 1.197 177.296 176.094 0.009 0.000 1.031 212 V CA 1.000 63.304 62.300 0.008 0.000 1.038 212 V CB 0.155 31.982 31.823 0.007 0.000 0.981 212 V HN 1.095 nan 8.190 nan 0.000 0.478 213 G N 3.933 112.739 108.800 0.010 0.000 2.211 213 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 213 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 213 G C 0.349 175.256 174.900 0.012 0.000 0.997 213 G CA 0.295 45.401 45.100 0.010 0.000 0.652 213 G HN 1.560 nan 8.290 nan 0.000 0.500 214 V N -2.472 117.450 119.914 0.013 0.000 3.252 214 V HA 0.656 4.776 4.120 -0.000 0.000 0.320 214 V C 0.909 177.013 176.094 0.016 0.000 1.459 214 V CA 1.043 63.352 62.300 0.015 0.000 1.095 214 V CB 0.588 32.422 31.823 0.017 0.000 0.997 214 V HN 0.381 nan 8.190 nan 0.000 0.469 215 S N 1.352 117.061 115.700 0.014 0.000 2.664 215 S HA 0.529 4.999 4.470 -0.000 0.000 0.245 215 S C 0.118 174.726 174.600 0.014 0.000 1.019 215 S CA -0.507 57.701 58.200 0.014 0.000 0.996 215 S CB 0.157 63.364 63.200 0.012 0.000 0.878 215 S HN 0.546 nan 8.310 nan 0.000 0.493 216 R N 0.626 121.135 120.500 0.015 0.000 2.626 216 R HA 0.583 4.923 4.340 -0.000 0.000 0.274 216 R C 0.589 176.898 176.300 0.016 0.000 1.031 216 R CA -0.003 56.106 56.100 0.015 0.000 0.898 216 R CB 0.946 31.253 30.300 0.012 0.000 1.222 216 R HN 0.313 nan 8.270 nan 0.000 0.455 217 G N 2.597 111.407 108.800 0.017 0.000 2.578 217 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.284 217 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.284 217 G C 0.481 175.392 174.900 0.018 0.000 1.283 217 G CA 0.277 45.386 45.100 0.016 0.000 0.944 217 G HN 0.581 nan 8.290 nan 0.000 0.558 218 K N 0.992 121.401 120.400 0.016 0.000 2.589 218 K HA -0.073 4.247 4.320 -0.000 0.000 0.195 218 K C 2.159 178.769 176.600 0.017 0.000 1.040 218 K CA 1.436 57.732 56.287 0.016 0.000 0.950 218 K CB -0.115 32.393 32.500 0.013 0.000 0.781 218 K HN 0.686 nan 8.250 nan 0.000 0.486 219 E N 0.532 120.742 120.200 0.017 0.000 2.274 219 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 219 E C 0.194 176.807 176.600 0.021 0.000 0.996 219 E CA 0.539 56.949 56.400 0.017 0.000 0.840 219 E CB 0.166 29.875 29.700 0.016 0.000 0.772 219 E HN 0.235 nan 8.360 nan 0.000 0.491 220 R N 1.290 121.803 120.500 0.023 0.000 2.404 220 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 220 R C -0.177 176.142 176.300 0.031 0.000 1.025 220 R CA -0.522 55.594 56.100 0.027 0.000 0.991 220 R CB 0.981 31.297 30.300 0.027 0.000 1.053 220 R HN -0.043 nan 8.270 nan 0.000 0.479 221 R N 2.668 123.188 120.500 0.035 0.000 2.590 221 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 221 R C -1.915 174.415 176.300 0.049 0.000 1.061 221 R CA -1.257 54.868 56.100 0.042 0.000 1.081 221 R CB -0.107 30.220 30.300 0.045 0.000 0.984 221 R HN 0.413 nan 8.270 nan 0.000 0.448 222 P HA 0.013 nan 4.420 nan 0.000 0.281 222 P C 0.319 177.678 177.300 0.098 0.000 1.249 222 P CA -0.498 62.645 63.100 0.072 0.000 0.810 222 P CB 0.803 32.546 31.700 0.071 0.000 1.008 223 L N 3.088 124.386 121.223 0.125 0.000 2.129 223 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 223 L C 2.434 179.481 176.870 0.294 0.000 1.087 223 L CA 2.596 57.541 54.840 0.175 0.000 0.757 223 L CB -1.488 40.702 42.059 0.217 0.000 0.896 223 L HN 0.543 nan 8.230 nan 0.000 0.434 224 S N -1.527 114.328 115.700 0.260 0.000 2.413 224 S HA -0.285 4.185 4.470 -0.000 0.000 0.237 224 S C 1.727 176.329 174.600 0.003 0.000 1.044 224 S CA 1.535 59.833 58.200 0.164 0.000 1.024 224 S CB -0.894 62.407 63.200 0.168 0.000 0.829 224 S HN 0.542 nan 8.310 nan 0.000 0.475 225 D N 2.441 122.877 120.400 0.060 0.000 2.117 225 D HA 0.045 4.685 4.640 -0.000 0.000 0.197 225 D C 2.342 178.659 176.300 0.028 0.000 0.987 225 D CA 1.546 55.572 54.000 0.044 0.000 0.829 225 D CB -0.827 40.019 40.800 0.075 0.000 0.961 225 D HN 0.573 nan 8.370 nan 0.000 0.460 226 A N -0.156 122.683 122.820 0.032 0.000 1.908 226 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 226 A C 2.034 179.603 177.584 -0.025 0.000 1.181 226 A CA 1.236 53.254 52.037 -0.032 0.000 0.627 226 A CB -1.088 17.861 19.000 -0.085 0.000 0.818 226 A HN 0.274 nan 8.150 nan 0.000 0.445 227 Y N -0.040 120.168 120.300 -0.153 0.000 2.097 227 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 227 Y C 2.992 178.721 175.900 -0.284 0.000 1.152 227 Y CA 1.300 59.286 58.100 -0.190 0.000 1.136 227 Y CB -0.718 37.526 38.460 -0.359 0.000 0.975 227 Y HN 0.326 nan 8.280 nan 0.000 0.498 228 A N -0.538 122.065 122.820 -0.363 0.000 1.865 228 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 228 A C 2.306 179.984 177.584 0.157 0.000 1.191 228 A CA 2.517 54.489 52.037 -0.108 0.000 0.623 228 A CB -1.400 17.609 19.000 0.014 0.000 0.826 228 A HN 0.439 nan 8.150 nan 0.000 0.444 229 T N -0.910 113.685 114.554 0.068 0.000 2.788 229 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 229 T C 1.591 176.275 174.700 -0.026 0.000 1.044 229 T CA 1.450 63.488 62.100 -0.103 0.000 1.139 229 T CB -0.362 68.421 68.868 -0.142 0.000 0.867 229 T HN 0.433 nan 8.240 nan 0.000 0.454 230 F N 2.344 122.197 119.950 -0.162 0.000 2.134 230 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 230 F C 2.408 178.159 175.800 -0.082 0.000 1.097 230 F CA 0.540 58.440 58.000 -0.166 0.000 1.264 230 F CB -1.193 37.714 39.000 -0.156 0.000 1.001 230 F HN 0.163 nan 8.300 nan 0.000 0.479 231 A N 0.601 123.424 122.820 0.005 0.000 1.865 231 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 231 A C 2.204 179.789 177.584 0.001 0.000 1.191 231 A CA 1.840 53.858 52.037 -0.031 0.000 0.623 231 A CB -1.407 17.674 19.000 0.134 0.000 0.826 231 A HN 0.461 nan 8.150 nan 0.000 0.444 232 L N -0.727 120.534 121.223 0.063 0.000 2.012 232 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 232 L C 2.346 179.187 176.870 -0.049 0.000 1.073 232 L CA 2.241 57.099 54.840 0.030 0.000 0.748 232 L CB -0.464 41.534 42.059 -0.102 0.000 0.891 232 L HN 0.353 nan 8.230 nan 0.000 0.431 233 M N -1.371 118.198 119.600 -0.052 0.000 2.296 233 M HA -0.158 4.322 4.480 -0.000 0.000 0.265 233 M C 2.186 178.470 176.300 -0.027 0.000 1.064 233 M CA 1.316 56.599 55.300 -0.028 0.000 1.109 233 M CB -0.803 31.786 32.600 -0.017 0.000 1.396 233 M HN 0.383 nan 8.290 nan 0.000 0.430 234 M N -0.951 118.606 119.600 -0.071 0.000 2.175 234 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 234 M C 2.404 178.614 176.300 -0.149 0.000 1.063 234 M CA 1.264 56.489 55.300 -0.125 0.000 1.119 234 M CB -1.092 31.352 32.600 -0.261 0.000 1.377 234 M HN 0.273 nan 8.290 nan 0.000 0.415 235 S N 0.911 116.502 115.700 -0.181 0.000 2.348 235 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 235 S C 1.922 176.388 174.600 -0.224 0.000 1.033 235 S CA 0.991 59.019 58.200 -0.286 0.000 1.010 235 S CB -0.186 62.813 63.200 -0.336 0.000 0.891 235 S HN 0.355 nan 8.310 nan 0.000 0.442 236 I N 1.143 121.627 120.570 -0.142 0.000 2.118 236 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 236 I C 2.604 178.643 176.117 -0.131 0.000 1.070 236 I CA 1.487 62.715 61.300 -0.121 0.000 1.327 236 I CB -0.618 37.342 38.000 -0.067 0.000 1.034 236 I HN 0.310 nan 8.210 nan 0.000 0.405 237 S N 0.259 115.902 115.700 -0.095 0.000 2.369 237 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 237 S C 1.708 176.227 174.600 -0.134 0.000 1.043 237 S CA 2.155 60.301 58.200 -0.090 0.000 1.074 237 S CB -0.492 62.681 63.200 -0.044 0.000 0.962 237 S HN 0.485 nan 8.310 nan 0.000 0.433 238 D N 0.604 120.919 120.400 -0.142 0.000 2.144 238 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 238 D C 2.044 178.235 176.300 -0.182 0.000 0.984 238 D CA 1.141 55.053 54.000 -0.147 0.000 0.834 238 D CB -0.208 40.501 40.800 -0.153 0.000 0.955 238 D HN 0.250 nan 8.370 nan 0.000 0.465 239 S N -0.636 114.936 115.700 -0.214 0.000 2.383 239 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 239 S C 1.743 176.208 174.600 -0.225 0.000 1.030 239 S CA 0.662 58.727 58.200 -0.225 0.000 1.002 239 S CB -0.113 62.958 63.200 -0.214 0.000 0.829 239 S HN 0.361 nan 8.310 nan 0.000 0.467 240 L N 0.620 121.694 121.223 -0.247 0.000 2.607 240 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 240 L C 1.342 178.055 176.870 -0.262 0.000 1.123 240 L CA 0.142 54.812 54.840 -0.285 0.000 0.890 240 L CB -0.930 40.925 42.059 -0.341 0.000 1.103 240 L HN 0.426 nan 8.230 nan 0.000 0.468 241 G N 1.477 110.152 108.800 -0.208 0.000 2.366 241 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.299 241 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.299 241 G C 0.139 174.912 174.900 -0.210 0.000 1.020 241 G CA 0.914 45.911 45.100 -0.171 0.000 1.026 241 G HN 0.386 nan 8.290 nan 0.000 0.512 242 T N -1.124 113.288 114.554 -0.237 0.000 2.647 242 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 242 T C -0.175 174.447 174.700 -0.129 0.000 1.126 242 T CA 0.195 62.130 62.100 -0.275 0.000 1.040 242 T CB 1.118 69.600 68.868 -0.644 0.000 1.472 242 T HN 1.004 nan 8.240 nan 0.000 0.500 243 N N -1.211 117.458 118.700 -0.053 0.000 2.509 243 N HA 0.369 5.109 4.740 -0.000 0.000 0.280 243 N C 1.032 176.619 175.510 0.129 0.000 1.306 243 N CA -0.592 52.483 53.050 0.040 0.000 0.782 243 N CB 0.352 38.870 38.487 0.051 0.000 1.493 243 N HN 0.554 nan 8.380 nan 0.000 0.498 244 C N -1.143 118.252 119.300 0.159 0.000 2.403 244 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 244 C C 2.375 177.532 174.990 0.278 0.000 1.269 244 C CA 1.334 60.500 59.018 0.247 0.000 1.774 244 C CB -1.803 26.099 27.740 0.270 0.000 1.993 244 C HN 0.938 nan 8.230 nan 0.000 0.496 245 T N -1.951 112.728 114.554 0.208 0.000 3.163 245 T HA -0.058 4.292 4.350 -0.000 0.000 0.260 245 T C 1.211 176.031 174.700 0.199 0.000 1.156 245 T CA 0.389 62.591 62.100 0.171 0.000 1.072 245 T CB -0.690 68.246 68.868 0.113 0.000 0.937 245 T HN 0.448 nan 8.240 nan 0.000 0.528 246 F N 0.681 120.655 119.950 0.039 0.000 2.293 246 F HA 0.136 4.663 4.527 -0.000 0.000 0.300 246 F C 1.914 177.706 175.800 -0.014 0.000 1.086 246 F CA -0.118 57.889 58.000 0.012 0.000 1.375 246 F CB -0.159 38.843 39.000 0.005 0.000 1.045 246 F HN 0.344 nan 8.300 nan 0.000 0.516 247 C N -2.053 117.278 119.300 0.051 0.000 3.276 247 C HA 0.269 4.729 4.460 -0.000 0.000 0.512 247 C C 0.291 175.114 174.990 -0.278 0.000 1.376 247 C CA -0.366 58.537 59.018 -0.191 0.000 2.319 247 C CB -0.489 27.107 27.740 -0.240 0.000 3.330 247 C HN 0.135 nan 8.230 nan 0.000 0.596 248 H N 1.398 120.460 119.070 -0.014 0.000 2.529 248 H HA 0.294 4.850 4.556 -0.000 0.000 0.348 248 H C -0.814 174.473 175.328 -0.068 0.000 1.152 248 H CA -0.093 55.930 56.048 -0.042 0.000 1.202 248 H CB 1.090 30.935 29.762 0.137 0.000 1.562 248 H HN 0.137 nan 8.280 nan 0.000 0.515 249 N N 1.187 119.889 118.700 0.003 0.000 2.420 249 N HA 0.084 4.824 4.740 -0.000 0.000 0.249 249 N C 0.615 175.974 175.510 -0.250 0.000 1.033 249 N CA -0.156 52.846 53.050 -0.080 0.000 0.944 249 N CB 1.158 39.599 38.487 -0.077 0.000 1.113 249 N HN 0.702 nan 8.380 nan 0.000 0.502 250 A N 3.661 126.269 122.820 -0.353 0.000 2.225 250 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 250 A C 1.883 179.038 177.584 -0.715 0.000 1.164 250 A CA 1.060 52.593 52.037 -0.841 0.000 0.710 250 A CB -0.507 18.169 19.000 -0.540 0.000 0.780 250 A HN 0.887 nan 8.150 nan 0.000 0.473 251 Q N -0.727 118.846 119.800 -0.380 0.000 2.112 251 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 251 Q C 0.268 176.096 176.000 -0.288 0.000 0.987 251 Q CA 1.711 57.356 55.803 -0.264 0.000 0.858 251 Q CB -0.031 28.613 28.738 -0.157 0.000 0.905 251 Q HN 0.466 nan 8.270 nan 0.000 0.420 252 T N -0.731 113.637 114.554 -0.311 0.000 3.313 252 T HA 0.271 4.621 4.350 -0.000 0.000 0.333 252 T C -0.247 174.333 174.700 -0.199 0.000 0.904 252 T CA -0.586 61.378 62.100 -0.226 0.000 1.079 252 T CB -0.091 68.711 68.868 -0.110 0.000 1.017 252 T HN 0.158 nan 8.240 nan 0.000 0.471 253 F N 2.410 122.267 119.950 -0.156 0.000 2.202 253 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 253 F C 2.556 178.283 175.800 -0.122 0.000 1.082 253 F CA 1.461 59.311 58.000 -0.250 0.000 1.313 253 F CB 0.139 38.887 39.000 -0.419 0.000 1.024 253 F HN 0.684 nan 8.300 nan 0.000 0.495 254 E N -0.397 119.854 120.200 0.084 0.000 2.435 254 E HA 0.018 4.367 4.350 -0.000 0.000 0.195 254 E C 0.317 176.946 176.600 0.049 0.000 1.029 254 E CA 0.331 56.773 56.400 0.071 0.000 0.865 254 E CB -0.369 29.376 29.700 0.075 0.000 0.833 254 E HN 0.200 nan 8.360 nan 0.000 0.510 255 S N 0.758 116.453 115.700 -0.010 0.000 2.585 255 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 255 S C -0.634 173.917 174.600 -0.083 0.000 1.241 255 S CA -0.864 57.354 58.200 0.029 0.000 1.041 255 S CB 0.687 63.895 63.200 0.013 0.000 0.987 255 S HN 0.243 nan 8.310 nan 0.000 0.512 256 W N 0.984 122.280 121.300 -0.006 0.000 1.961 256 W HA 0.611 5.271 4.660 -0.000 0.000 0.637 256 W C 1.457 177.958 176.519 -0.030 0.000 1.366 256 W CA 0.719 58.049 57.345 -0.026 0.000 1.140 256 W CB -0.900 28.526 29.460 -0.057 0.000 3.438 256 W HN 0.971 nan 8.180 nan 0.000 0.760 257 G N 0.694 109.666 108.800 0.286 0.000 2.596 257 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.304 257 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.304 257 G C 0.965 175.910 174.900 0.075 0.000 1.189 257 G CA 1.018 46.197 45.100 0.131 0.000 0.986 257 G HN 0.431 nan 8.290 nan 0.000 0.548 258 K N 0.717 121.136 120.400 0.033 0.000 2.439 258 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 258 K C 1.885 178.479 176.600 -0.011 0.000 1.041 258 K CA 0.942 57.232 56.287 0.006 0.000 0.970 258 K CB -0.042 32.449 32.500 -0.016 0.000 0.773 258 K HN 0.218 nan 8.250 nan 0.000 0.479 259 K N 0.231 120.621 120.400 -0.017 0.000 2.404 259 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 259 K C 0.068 176.606 176.600 -0.102 0.000 1.023 259 K CA 0.237 56.491 56.287 -0.054 0.000 1.094 259 K CB 0.911 33.377 32.500 -0.057 0.000 0.841 259 K HN -0.116 nan 8.250 nan 0.000 0.523 260 S N 0.441 116.075 115.700 -0.110 0.000 2.548 260 S HA 0.282 4.752 4.470 -0.000 0.000 0.286 260 S C -0.236 174.298 174.600 -0.111 0.000 1.098 260 S CA -0.886 57.190 58.200 -0.208 0.000 0.930 260 S CB 2.234 65.156 63.200 -0.463 0.000 1.070 260 S HN 0.308 nan 8.310 nan 0.000 0.480 261 T N 0.002 114.466 114.554 -0.151 0.000 2.882 261 T HA 0.335 4.684 4.350 -0.000 0.000 0.287 261 T C -1.844 172.815 174.700 -0.068 0.000 1.014 261 T CA -1.541 60.486 62.100 -0.121 0.000 1.049 261 T CB 0.245 68.987 68.868 -0.211 0.000 1.001 261 T HN 0.222 nan 8.240 nan 0.000 0.525 262 P HA -0.189 nan 4.420 nan 0.000 0.218 262 P C 1.336 178.649 177.300 0.023 0.000 1.152 262 P CA 1.304 64.414 63.100 0.016 0.000 0.857 262 P CB 0.024 31.719 31.700 -0.009 0.000 0.787 263 Q N -1.324 118.410 119.800 -0.110 0.000 2.364 263 Q HA -0.067 4.273 4.340 -0.000 0.000 0.207 263 Q C 2.296 178.312 176.000 0.026 0.000 0.970 263 Q CA 0.980 56.722 55.803 -0.101 0.000 0.888 263 Q CB -0.665 27.803 28.738 -0.449 0.000 0.951 263 Q HN 0.260 nan 8.270 nan 0.000 0.469 264 R N -0.401 120.093 120.500 -0.009 0.000 2.093 264 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 264 R C 1.878 178.407 176.300 0.382 0.000 1.101 264 R CA 1.014 57.129 56.100 0.025 0.000 0.979 264 R CB -0.104 29.987 30.300 -0.349 0.000 0.877 264 R HN 0.277 nan 8.270 nan 0.000 0.441 265 A N 1.145 124.259 122.820 0.491 0.000 1.933 265 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 265 A C 2.071 180.015 177.584 0.600 0.000 1.175 265 A CA 1.173 53.518 52.037 0.514 0.000 0.628 265 A CB -0.429 18.793 19.000 0.370 0.000 0.814 265 A HN 0.315 nan 8.150 nan 0.000 0.444 266 I N -0.250 120.613 120.570 0.489 0.000 2.252 266 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 266 I C 2.939 179.449 176.117 0.654 0.000 1.102 266 I CA 1.025 62.661 61.300 0.560 0.000 1.385 266 I CB -0.491 37.693 38.000 0.308 0.000 1.064 266 I HN 0.346 nan 8.210 nan 0.000 0.414 267 A N 0.272 123.364 122.820 0.454 0.000 1.940 267 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 267 A C 2.128 179.890 177.584 0.298 0.000 1.176 267 A CA 1.529 53.767 52.037 0.335 0.000 0.631 267 A CB -1.147 17.980 19.000 0.211 0.000 0.814 267 A HN 0.692 nan 8.150 nan 0.000 0.446 268 W N -0.830 120.572 121.300 0.171 0.000 2.388 268 W HA -0.138 4.522 4.660 -0.000 0.000 0.294 268 W C 1.800 178.273 176.519 -0.077 0.000 1.212 268 W CA 1.579 58.932 57.345 0.013 0.000 1.271 268 W CB -0.329 29.099 29.460 -0.054 0.000 1.126 268 W HN 0.442 nan 8.180 nan 0.000 0.535 269 W N 0.196 121.786 121.300 0.483 0.000 2.358 269 W HA -0.032 4.628 4.660 -0.000 0.000 0.303 269 W C 2.639 179.121 176.519 -0.061 0.000 1.208 269 W CA 1.603 59.145 57.345 0.329 0.000 1.274 269 W CB -1.056 28.720 29.460 0.527 0.000 1.138 269 W HN -0.020 nan 8.180 nan 0.000 0.515 270 G N 0.483 109.252 108.800 -0.052 0.000 2.422 270 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 270 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 270 G C 1.392 176.042 174.900 -0.417 0.000 1.146 270 G CA 1.126 45.798 45.100 -0.713 0.000 0.769 270 G HN 0.224 nan 8.290 nan 0.000 0.547 271 I N -0.097 120.294 120.570 -0.299 0.000 2.226 271 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 271 I C 3.032 178.935 176.117 -0.357 0.000 1.100 271 I CA 0.965 62.091 61.300 -0.291 0.000 1.374 271 I CB -0.123 37.696 38.000 -0.301 0.000 1.057 271 I HN 0.025 nan 8.210 nan 0.000 0.413 272 R N 0.334 120.564 120.500 -0.449 0.000 2.066 272 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 272 R C 2.311 178.252 176.300 -0.598 0.000 1.131 272 R CA 1.517 57.368 56.100 -0.414 0.000 0.955 272 R CB -0.595 29.524 30.300 -0.301 0.000 0.851 272 R HN 0.309 nan 8.270 nan 0.000 0.432 273 M N -0.103 118.912 119.600 -0.975 0.000 2.082 273 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 273 M C 1.743 177.577 176.300 -0.777 0.000 1.069 273 M CA 1.809 56.190 55.300 -1.532 0.000 1.102 273 M CB -0.141 31.775 32.600 -1.141 0.000 1.336 273 M HN 0.057 nan 8.290 nan 0.000 0.404 274 V N 0.598 120.228 119.914 -0.473 0.000 2.392 274 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 274 V C 2.379 178.366 176.094 -0.178 0.000 1.059 274 V CA 2.121 64.267 62.300 -0.256 0.000 1.051 274 V CB -0.705 31.024 31.823 -0.156 0.000 0.658 274 V HN 0.523 nan 8.190 nan 0.000 0.455 275 R N -0.295 120.085 120.500 -0.199 0.000 2.066 275 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 275 R C 2.178 178.440 176.300 -0.064 0.000 1.131 275 R CA 1.818 57.845 56.100 -0.121 0.000 0.955 275 R CB -0.569 29.656 30.300 -0.124 0.000 0.851 275 R HN 0.532 nan 8.270 nan 0.000 0.432 276 D N 0.759 121.110 120.400 -0.081 0.000 2.127 276 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 276 D C 1.776 178.164 176.300 0.147 0.000 1.000 276 D CA 1.552 55.590 54.000 0.064 0.000 0.839 276 D CB -0.130 40.734 40.800 0.106 0.000 0.955 276 D HN 0.127 nan 8.370 nan 0.000 0.446 277 L N -0.094 121.146 121.223 0.029 0.000 2.083 277 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 277 L C 2.299 179.255 176.870 0.144 0.000 1.083 277 L CA 1.057 55.955 54.840 0.098 0.000 0.752 277 L CB -0.667 41.342 42.059 -0.083 0.000 0.899 277 L HN 0.092 nan 8.230 nan 0.000 0.433 278 N N 0.105 118.843 118.700 0.063 0.000 2.109 278 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 278 N C 1.959 177.507 175.510 0.063 0.000 1.034 278 N CA 1.399 54.489 53.050 0.066 0.000 0.846 278 N CB -0.215 38.297 38.487 0.042 0.000 1.010 278 N HN 0.313 nan 8.380 nan 0.000 0.425 279 M N 0.512 120.138 119.600 0.044 0.000 2.132 279 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 279 M C 0.695 177.010 176.300 0.024 0.000 1.065 279 M CA 1.333 56.648 55.300 0.026 0.000 1.122 279 M CB -0.179 32.430 32.600 0.015 0.000 1.365 279 M HN 0.074 nan 8.290 nan 0.000 0.411 280 N N -1.524 117.207 118.700 0.052 0.000 2.322 280 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 280 N C 0.683 176.013 175.510 -0.300 0.000 1.088 280 N CA 0.756 53.742 53.050 -0.107 0.000 0.885 280 N CB 0.312 38.716 38.487 -0.137 0.000 1.013 280 N HN 0.379 nan 8.380 nan 0.000 0.472 281 Y N -0.399 119.923 120.300 0.037 0.000 2.769 281 Y HA 0.349 4.899 4.550 -0.000 0.000 0.266 281 Y C 1.838 177.758 175.900 0.033 0.000 1.091 281 Y CA -0.137 57.988 58.100 0.041 0.000 1.272 281 Y CB 0.074 38.562 38.460 0.047 0.000 1.469 281 Y HN -0.192 nan 8.280 nan 0.000 0.475 282 L N -0.377 120.967 121.223 0.201 0.000 2.068 282 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 282 L C 2.576 179.490 176.870 0.073 0.000 1.076 282 L CA 1.138 56.047 54.840 0.114 0.000 0.753 282 L CB -0.733 41.371 42.059 0.074 0.000 0.910 282 L HN 0.212 nan 8.230 nan 0.000 0.439 283 A N 0.607 123.465 122.820 0.064 0.000 1.933 283 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 283 A C -0.084 177.519 177.584 0.032 0.000 1.175 283 A CA 1.478 53.541 52.037 0.043 0.000 0.628 283 A CB -1.741 17.280 19.000 0.035 0.000 0.814 283 A HN 0.266 nan 8.150 nan 0.000 0.444 284 P HA -0.111 nan 4.420 nan 0.000 0.221 284 P C 1.062 178.379 177.300 0.027 0.000 1.145 284 P CA 0.700 63.812 63.100 0.018 0.000 0.795 284 P CB -0.164 31.538 31.700 0.003 0.000 0.775 285 L N -0.227 121.021 121.223 0.041 0.000 2.549 285 L HA -0.118 4.222 4.340 -0.000 0.000 0.229 285 L C 2.038 178.919 176.870 0.018 0.000 1.158 285 L CA 0.821 55.687 54.840 0.043 0.000 0.842 285 L CB -1.045 41.052 42.059 0.065 0.000 0.952 285 L HN 0.170 nan 8.230 nan 0.000 0.452 286 N N 1.394 120.102 118.700 0.014 0.000 2.364 286 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 286 N C 1.688 177.192 175.510 -0.010 0.000 1.022 286 N CA 1.393 54.444 53.050 0.001 0.000 0.883 286 N CB -0.272 38.224 38.487 0.015 0.000 0.965 286 N HN 0.245 nan 8.380 nan 0.000 0.438 287 A N 0.434 123.254 122.820 -0.000 0.000 1.940 287 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 287 A C 2.021 179.600 177.584 -0.009 0.000 1.176 287 A CA 1.898 53.934 52.037 -0.001 0.000 0.631 287 A CB -0.577 18.428 19.000 0.009 0.000 0.814 287 A HN 0.478 nan 8.150 nan 0.000 0.446 288 S N -1.365 114.329 115.700 -0.009 0.000 2.578 288 S HA 0.468 4.938 4.470 -0.000 0.000 0.231 288 S C 0.100 174.631 174.600 -0.114 0.000 0.994 288 S CA -0.408 57.786 58.200 -0.010 0.000 0.956 288 S CB -0.008 63.224 63.200 0.053 0.000 0.870 288 S HN 0.330 nan 8.310 nan 0.000 0.494 289 L N 3.141 124.261 121.223 -0.172 0.000 2.331 289 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 289 L C -2.222 174.436 176.870 -0.355 0.000 1.022 289 L CA -2.566 52.043 54.840 -0.385 0.000 0.812 289 L CB 0.694 42.613 42.059 -0.233 0.000 1.257 289 L HN -0.054 nan 8.230 nan 0.000 0.435 290 P HA -0.093 nan 4.420 nan 0.000 0.266 290 P C 0.227 177.443 177.300 -0.141 0.000 1.186 290 P CA 0.001 62.950 63.100 -0.253 0.000 0.767 290 P CB 0.766 32.340 31.700 -0.210 0.000 0.820 291 A N 3.039 125.813 122.820 -0.078 0.000 2.024 291 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 291 A C 2.161 179.725 177.584 -0.032 0.000 1.164 291 A CA 1.936 53.946 52.037 -0.045 0.000 0.643 291 A CB -1.516 17.465 19.000 -0.033 0.000 0.806 291 A HN 0.615 nan 8.150 nan 0.000 0.451 292 S N -0.322 115.360 115.700 -0.029 0.000 2.462 292 S HA -0.151 4.319 4.470 -0.000 0.000 0.243 292 S C 1.792 176.400 174.600 0.012 0.000 1.003 292 S CA 1.217 59.414 58.200 -0.005 0.000 0.970 292 S CB -0.217 62.994 63.200 0.017 0.000 0.762 292 S HN 0.513 nan 8.310 nan 0.000 0.510 293 R N 0.338 120.841 120.500 0.006 0.000 2.254 293 R HA 0.365 4.705 4.340 -0.000 0.000 0.195 293 R C 0.425 176.815 176.300 0.150 0.000 0.957 293 R CA 0.130 56.267 56.100 0.062 0.000 1.024 293 R CB -0.352 29.945 30.300 -0.004 0.000 0.952 293 R HN 0.406 nan 8.270 nan 0.000 0.484 294 L N -0.605 120.672 121.223 0.090 0.000 2.344 294 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 294 L C 1.076 177.986 176.870 0.066 0.000 1.035 294 L CA -0.970 53.955 54.840 0.141 0.000 0.807 294 L CB 1.299 43.391 42.059 0.055 0.000 1.237 294 L HN 0.006 nan 8.230 nan 0.000 0.442 295 G N 0.256 109.151 108.800 0.158 0.000 2.653 295 G HA2 0.168 4.128 3.960 -0.000 0.000 0.265 295 G HA3 0.168 4.128 3.960 -0.000 0.000 0.265 295 G C 0.628 175.493 174.900 -0.059 0.000 1.237 295 G CA -0.485 44.577 45.100 -0.065 0.000 0.946 295 G HN 0.710 nan 8.290 nan 0.000 0.522 296 R N -0.846 119.601 120.500 -0.089 0.000 2.285 296 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 296 R C 1.317 177.602 176.300 -0.024 0.000 1.068 296 R CA 0.881 56.945 56.100 -0.061 0.000 1.004 296 R CB 0.090 30.349 30.300 -0.068 0.000 0.873 296 R HN 0.493 nan 8.270 nan 0.000 0.467 297 Q N -0.856 118.946 119.800 0.004 0.000 2.175 297 Q HA 0.206 4.546 4.340 -0.000 0.000 0.225 297 Q C 0.505 176.518 176.000 0.022 0.000 0.837 297 Q CA 0.257 56.066 55.803 0.011 0.000 1.032 297 Q CB 1.466 30.214 28.738 0.017 0.000 1.137 297 Q HN 0.375 nan 8.270 nan 0.000 0.483 298 G N 1.520 110.335 108.800 0.024 0.000 2.168 298 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 298 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 298 G C -0.054 174.876 174.900 0.051 0.000 0.997 298 G CA 0.507 45.623 45.100 0.028 0.000 0.708 298 G HN 0.462 nan 8.290 nan 0.000 0.520 299 E N 0.471 120.723 120.200 0.087 0.000 2.313 299 E HA 0.611 4.961 4.350 -0.000 0.000 0.276 299 E C 0.548 177.219 176.600 0.119 0.000 1.031 299 E CA -0.082 56.377 56.400 0.099 0.000 0.857 299 E CB 1.300 31.074 29.700 0.123 0.000 1.040 299 E HN 1.001 nan 8.360 nan 0.000 0.408 300 A N 4.771 127.627 122.820 0.059 0.000 2.520 300 A HA 0.275 4.595 4.320 -0.000 0.000 0.235 300 A C -2.102 175.429 177.584 -0.089 0.000 1.065 300 A CA -1.031 51.019 52.037 0.021 0.000 0.764 300 A CB -0.566 18.442 19.000 0.013 0.000 1.002 300 A HN 0.551 nan 8.150 nan 0.000 0.502 301 P HA 0.182 nan 4.420 nan 0.000 0.265 301 P C -0.450 176.685 177.300 -0.275 0.000 1.193 301 P CA 0.414 63.173 63.100 -0.568 0.000 0.765 301 P CB 0.455 31.837 31.700 -0.529 0.000 0.823 302 Q N 0.987 120.627 119.800 -0.267 0.000 3.017 302 Q HA 0.815 5.155 4.340 -0.000 0.000 0.299 302 Q C -0.847 175.072 176.000 -0.134 0.000 1.046 302 Q CA -1.164 54.585 55.803 -0.091 0.000 0.821 302 Q CB 1.495 30.295 28.738 0.103 0.000 1.481 302 Q HN 0.438 nan 8.270 nan 0.000 0.494 303 A N 0.665 123.479 122.820 -0.010 0.000 2.355 303 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 303 A C -1.337 176.298 177.584 0.084 0.000 1.117 303 A CA -0.383 51.641 52.037 -0.022 0.000 0.785 303 A CB 0.821 19.802 19.000 -0.033 0.000 1.254 303 A HN 0.723 nan 8.150 nan 0.000 0.453 304 D N -0.747 119.679 120.400 0.042 0.000 2.846 304 D HA 0.288 4.928 4.640 -0.000 0.000 0.273 304 D C 0.804 177.134 176.300 0.051 0.000 1.145 304 D CA 0.074 54.145 54.000 0.119 0.000 1.091 304 D CB 0.057 40.974 40.800 0.196 0.000 1.364 304 D HN 0.262 nan 8.370 nan 0.000 0.613 305 C N -0.881 118.441 119.300 0.038 0.000 2.450 305 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 305 C C 2.494 177.496 174.990 0.020 0.000 1.335 305 C CA 0.517 59.549 59.018 0.023 0.000 1.749 305 C CB -1.167 26.527 27.740 -0.076 0.000 1.963 305 C HN 0.570 nan 8.230 nan 0.000 0.501 306 R N 1.037 121.506 120.500 -0.052 0.000 2.152 306 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 306 R C 2.014 178.250 176.300 -0.107 0.000 1.117 306 R CA 1.602 57.613 56.100 -0.148 0.000 0.981 306 R CB -0.334 29.826 30.300 -0.233 0.000 0.870 306 R HN 0.504 nan 8.270 nan 0.000 0.451 307 T N -0.609 113.931 114.554 -0.022 0.000 2.759 307 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 307 T C 1.788 176.459 174.700 -0.050 0.000 1.042 307 T CA 1.464 63.557 62.100 -0.011 0.000 1.140 307 T CB -0.170 68.669 68.868 -0.048 0.000 0.864 307 T HN 0.407 nan 8.240 nan 0.000 0.455 308 C N -0.137 119.132 119.300 -0.052 0.000 2.524 308 C HA 0.129 4.589 4.460 -0.000 0.000 0.284 308 C C 2.591 177.501 174.990 -0.135 0.000 1.346 308 C CA -0.219 58.728 59.018 -0.119 0.000 1.739 308 C CB -0.893 26.759 27.740 -0.148 0.000 2.119 308 C HN 0.609 nan 8.230 nan 0.000 0.501 309 H N 0.399 119.399 119.070 -0.117 0.000 2.403 309 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 309 H C 0.752 175.967 175.328 -0.188 0.000 1.059 309 H CA 0.879 56.846 56.048 -0.136 0.000 1.363 309 H CB -0.205 29.488 29.762 -0.115 0.000 1.410 309 H HN 0.563 nan 8.280 nan 0.000 0.528 310 Q N -0.788 118.924 119.800 -0.146 0.000 2.435 310 Q HA -0.231 4.109 4.340 -0.000 0.000 0.286 310 Q C 0.732 176.611 176.000 -0.202 0.000 1.229 310 Q CA 0.349 55.970 55.803 -0.304 0.000 0.884 310 Q CB -1.653 27.006 28.738 -0.132 0.000 1.245 310 Q HN 0.846 nan 8.270 nan 0.000 0.488 311 G N -2.467 106.223 108.800 -0.184 0.000 2.159 311 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 311 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 311 G C -0.039 174.775 174.900 -0.143 0.000 0.986 311 G CA -0.136 44.874 45.100 -0.149 0.000 0.651 311 G HN 0.432 nan 8.290 nan 0.000 0.523 312 V N 0.977 120.797 119.914 -0.157 0.000 2.588 312 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 312 V C 1.640 177.647 176.094 -0.145 0.000 1.042 312 V CA 0.144 62.277 62.300 -0.278 0.000 0.877 312 V CB 1.384 32.877 31.823 -0.550 0.000 0.996 312 V HN 0.624 nan 8.190 nan 0.000 0.425 313 T N 0.710 115.136 114.554 -0.213 0.000 2.803 313 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 313 T C 0.586 175.386 174.700 0.166 0.000 1.052 313 T CA 1.146 63.185 62.100 -0.101 0.000 1.136 313 T CB -0.092 68.635 68.868 -0.235 0.000 0.864 313 T HN 0.557 nan 8.240 nan 0.000 0.467 314 K N 2.180 122.590 120.400 0.017 0.000 2.345 314 K HA 0.429 4.749 4.320 -0.000 0.000 0.255 314 K C -3.013 173.478 176.600 -0.183 0.000 0.934 314 K CA -2.719 53.556 56.287 -0.019 0.000 0.801 314 K CB 2.250 34.733 32.500 -0.029 0.000 1.137 314 K HN 0.057 nan 8.250 nan 0.000 0.424 315 P HA 0.083 nan 4.420 nan 0.000 0.276 315 P C -0.089 177.137 177.300 -0.125 0.000 1.230 315 P CA -0.043 62.896 63.100 -0.269 0.000 0.776 315 P CB 0.589 32.062 31.700 -0.378 0.000 0.888 316 L N 1.813 123.017 121.223 -0.033 0.000 4.040 316 L HA -0.259 4.081 4.340 -0.000 0.000 0.410 316 L C 0.085 177.166 176.870 0.353 0.000 1.187 316 L CA 0.176 55.132 54.840 0.194 0.000 0.956 316 L CB -2.604 39.517 42.059 0.102 0.000 2.022 316 L HN 0.347 nan 8.230 nan 0.000 0.897 317 F N -1.076 118.896 119.950 0.036 0.000 3.093 317 F HA -0.172 4.355 4.527 -0.000 0.000 0.287 317 F C 1.619 177.452 175.800 0.055 0.000 0.882 317 F CA 1.916 59.945 58.000 0.049 0.000 1.063 317 F CB -1.915 37.116 39.000 0.052 0.000 1.097 317 F HN 0.451 nan 8.300 nan 0.000 0.604 318 G N -1.415 107.449 108.800 0.107 0.000 2.157 318 G HA2 0.068 4.028 3.960 -0.000 0.000 0.248 318 G HA3 0.068 4.028 3.960 -0.000 0.000 0.248 318 G C 0.471 175.449 174.900 0.130 0.000 0.979 318 G CA 0.072 45.227 45.100 0.092 0.000 0.650 318 G HN 1.694 nan 8.290 nan 0.000 0.529 319 A N -0.245 122.692 122.820 0.196 0.000 2.561 319 A HA 0.601 4.921 4.320 -0.000 0.000 0.234 319 A C 0.802 178.531 177.584 0.242 0.000 1.055 319 A CA 1.594 53.772 52.037 0.236 0.000 0.756 319 A CB 0.516 19.755 19.000 0.398 0.000 0.986 319 A HN 1.900 nan 8.150 nan 0.000 0.505 320 S N 0.888 116.682 115.700 0.157 0.000 2.549 320 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 320 S C -0.016 174.618 174.600 0.057 0.000 1.109 320 S CA -0.856 57.422 58.200 0.131 0.000 0.905 320 S CB 1.038 64.286 63.200 0.081 0.000 1.081 320 S HN 0.638 nan 8.310 nan 0.000 0.477 321 R N 2.765 123.326 120.500 0.102 0.000 2.590 321 R HA 0.190 4.529 4.340 -0.000 0.000 0.410 321 R C 1.261 177.665 176.300 0.172 0.000 1.010 321 R CA -0.145 56.031 56.100 0.127 0.000 1.155 321 R CB -0.603 29.856 30.300 0.265 0.000 1.455 321 R HN 0.687 nan 8.270 nan 0.000 0.567 322 L N 2.221 123.514 121.223 0.117 0.000 2.012 322 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 322 L C 2.297 179.220 176.870 0.089 0.000 1.073 322 L CA 1.940 56.844 54.840 0.107 0.000 0.748 322 L CB -0.027 42.075 42.059 0.070 0.000 0.891 322 L HN -0.022 nan 8.230 nan 0.000 0.431 323 K N -1.089 119.339 120.400 0.047 0.000 2.288 323 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 323 K C 1.342 177.925 176.600 -0.028 0.000 1.048 323 K CA 1.495 57.790 56.287 0.013 0.000 0.956 323 K CB -0.759 31.739 32.500 -0.003 0.000 0.746 323 K HN 0.427 nan 8.250 nan 0.000 0.461 324 D N 0.339 120.703 120.400 -0.060 0.000 2.137 324 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 324 D C 0.008 176.082 176.300 -0.375 0.000 0.970 324 D CA 1.051 54.885 54.000 -0.277 0.000 0.837 324 D CB 0.030 40.590 40.800 -0.400 0.000 0.981 324 D HN 0.301 nan 8.370 nan 0.000 0.475 325 Y N 0.254 120.610 120.300 0.093 0.000 2.787 325 Y HA 0.255 4.805 4.550 -0.000 0.000 0.352 325 Y C -1.753 174.204 175.900 0.095 0.000 1.027 325 Y CA -1.822 56.344 58.100 0.111 0.000 1.219 325 Y CB 1.680 40.263 38.460 0.205 0.000 1.110 325 Y HN -0.099 nan 8.280 nan 0.000 0.614 326 P HA -0.056 nan 4.420 nan 0.000 0.233 326 P C 0.426 177.801 177.300 0.125 0.000 1.167 326 P CA 0.821 63.996 63.100 0.125 0.000 0.770 326 P CB 0.534 32.280 31.700 0.078 0.000 0.837 327 E N 0.911 121.200 120.200 0.148 0.000 2.147 327 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 327 E C 1.758 178.429 176.600 0.118 0.000 1.005 327 E CA 1.132 57.609 56.400 0.129 0.000 0.810 327 E CB -1.123 28.655 29.700 0.131 0.000 0.736 327 E HN 0.328 nan 8.360 nan 0.000 0.460 328 L N -0.276 121.030 121.223 0.138 0.000 2.627 328 L HA 0.223 4.563 4.340 -0.000 0.000 0.233 328 L C 0.929 177.854 176.870 0.091 0.000 1.144 328 L CA 0.088 54.995 54.840 0.113 0.000 0.892 328 L CB -1.098 41.038 42.059 0.128 0.000 1.039 328 L HN 0.258 nan 8.230 nan 0.000 0.442 329 G N 0.452 109.305 108.800 0.089 0.000 2.655 329 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.680 329 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.680 329 G C -2.821 172.117 174.900 0.064 0.000 1.302 329 G CA -1.211 43.931 45.100 0.069 0.000 0.872 329 G HN -0.000 nan 8.290 nan 0.000 0.540 330 P HA 0.239 nan 4.420 nan 0.000 0.256 330 P C 0.153 177.475 177.300 0.036 0.000 1.173 330 P CA 0.012 63.131 63.100 0.032 0.000 0.768 330 P CB 0.178 31.888 31.700 0.017 0.000 0.758 331 I N 2.260 122.853 120.570 0.038 0.000 2.322 331 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 331 I C 1.457 177.593 176.117 0.030 0.000 1.060 331 I CA -0.499 60.827 61.300 0.042 0.000 1.309 331 I CB -0.289 37.743 38.000 0.054 0.000 1.415 331 I HN 0.325 nan 8.210 nan 0.000 0.492 332 K N 0.000 120.417 120.400 0.028 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.299 56.287 0.021 0.000 0.838 332 K CB 0.000 32.512 32.500 0.020 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543