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 3lbf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSRRVQALLD QLRAQGIQDE QVLNALAAVP REKFVDEAFE QKAWDNIALP DATA SEQUENCE IGQGQTISQP YMVARMTELL ELTPQSRVLE IGTGSGYQTA ILAHLVQHVC DATA SEQUENCE SVERIKGLQW QARRRLKNLD LHNVSTRHGD GWQGWQARAP FDAIIVTAAP DATA SEQUENCE PEIPTALMTQ LDEGGILVLP VGEEHQYLKR VRRRGGEFII DTVEAVRFVP DATA SEQUENCE LVKGELA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.016 176.094 -0.129 0.000 1.182 2 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 2 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 3 S N 4.892 120.480 115.700 -0.187 0.000 2.576 3 S HA 0.188 4.621 4.470 -0.062 0.000 0.272 3 S C 1.415 175.906 174.600 -0.182 0.000 1.352 3 S CA 0.832 58.920 58.200 -0.188 0.000 1.021 3 S CB 1.543 64.597 63.200 -0.243 0.000 0.887 3 S HN 1.377 nan 8.310 nan 0.000 0.542 4 R N 2.127 122.548 120.500 -0.132 0.000 2.096 4 R HA -0.161 4.142 4.340 -0.062 0.000 0.240 4 R C 2.973 179.202 176.300 -0.119 0.000 1.139 4 R CA 2.626 58.666 56.100 -0.100 0.000 0.952 4 R CB -2.249 28.011 30.300 -0.066 0.000 0.854 4 R HN 0.968 nan 8.270 nan 0.000 0.436 5 R N 0.022 120.425 120.500 -0.162 0.000 2.096 5 R HA 0.055 4.358 4.340 -0.062 0.000 0.235 5 R C 2.764 178.931 176.300 -0.221 0.000 1.127 5 R CA 1.902 57.913 56.100 -0.147 0.000 0.968 5 R CB -1.546 28.670 30.300 -0.140 0.000 0.861 5 R HN 0.449 nan 8.270 nan 0.000 0.440 6 V N 0.636 120.268 119.914 -0.470 0.000 2.307 6 V HA -0.253 3.831 4.120 -0.062 0.000 0.245 6 V C 2.682 178.674 176.094 -0.170 0.000 1.045 6 V CA 1.776 63.765 62.300 -0.519 0.000 1.024 6 V CB -0.371 31.020 31.823 -0.719 0.000 0.651 6 V HN 0.533 nan 8.190 nan 0.000 0.449 7 Q N -0.347 119.371 119.800 -0.137 0.000 2.167 7 Q HA -0.083 4.221 4.340 -0.062 0.000 0.202 7 Q C 2.356 178.344 176.000 -0.020 0.000 0.970 7 Q CA 1.608 57.375 55.803 -0.060 0.000 0.855 7 Q CB -0.358 28.345 28.738 -0.058 0.000 0.911 7 Q HN 0.643 nan 8.270 nan 0.000 0.438 8 A N 0.712 123.519 122.820 -0.021 0.000 1.877 8 A HA -0.192 4.091 4.320 -0.062 0.000 0.216 8 A C 2.077 179.691 177.584 0.050 0.000 1.186 8 A CA 1.400 53.444 52.037 0.013 0.000 0.620 8 A CB -0.713 18.294 19.000 0.013 0.000 0.822 8 A HN 0.377 nan 8.150 nan 0.000 0.443 9 L N -0.728 120.549 121.223 0.090 0.000 2.017 9 L HA -0.126 4.177 4.340 -0.062 0.000 0.208 9 L C 2.181 179.125 176.870 0.123 0.000 1.073 9 L CA 1.739 56.669 54.840 0.150 0.000 0.745 9 L CB -0.704 41.534 42.059 0.298 0.000 0.894 9 L HN 0.265 nan 8.230 nan 0.000 0.432 10 L N -0.195 121.089 121.223 0.101 0.000 2.012 10 L HA -0.230 4.073 4.340 -0.062 0.000 0.210 10 L C 2.321 179.227 176.870 0.060 0.000 1.073 10 L CA 1.718 56.606 54.840 0.080 0.000 0.748 10 L CB -1.363 40.727 42.059 0.051 0.000 0.891 10 L HN 0.310 nan 8.230 nan 0.000 0.431 11 D N -1.054 119.372 120.400 0.043 0.000 2.117 11 D HA -0.234 4.369 4.640 -0.062 0.000 0.197 11 D C 2.164 178.488 176.300 0.039 0.000 0.987 11 D CA 1.049 55.069 54.000 0.033 0.000 0.829 11 D CB -0.091 40.721 40.800 0.019 0.000 0.961 11 D HN 0.439 nan 8.370 nan 0.000 0.460 12 Q N 0.223 120.050 119.800 0.046 0.000 2.061 12 Q HA -0.142 4.161 4.340 -0.062 0.000 0.204 12 Q C 2.368 178.405 176.000 0.063 0.000 0.984 12 Q CA 1.057 56.887 55.803 0.045 0.000 0.846 12 Q CB -0.118 28.649 28.738 0.049 0.000 0.902 12 Q HN 0.281 nan 8.270 nan 0.000 0.421 13 L N -0.134 121.147 121.223 0.097 0.000 2.046 13 L HA -0.196 4.107 4.340 -0.062 0.000 0.208 13 L C 2.699 179.640 176.870 0.118 0.000 1.077 13 L CA 1.357 56.283 54.840 0.143 0.000 0.747 13 L CB -0.475 41.670 42.059 0.143 0.000 0.896 13 L HN 0.238 nan 8.230 nan 0.000 0.432 14 R N 0.036 120.582 120.500 0.078 0.000 2.081 14 R HA -0.124 4.179 4.340 -0.062 0.000 0.235 14 R C 2.417 178.748 176.300 0.052 0.000 1.131 14 R CA 1.350 57.486 56.100 0.060 0.000 0.960 14 R CB -0.437 29.888 30.300 0.041 0.000 0.856 14 R HN 0.344 nan 8.270 nan 0.000 0.436 15 A N 0.712 123.556 122.820 0.040 0.000 2.019 15 A HA -0.171 4.112 4.320 -0.062 0.000 0.219 15 A C 1.740 179.333 177.584 0.016 0.000 1.164 15 A CA 1.114 53.164 52.037 0.021 0.000 0.644 15 A CB -0.165 18.841 19.000 0.010 0.000 0.805 15 A HN 0.325 nan 8.150 nan 0.000 0.449 16 Q N -1.789 118.028 119.800 0.029 0.000 2.365 16 Q HA 0.284 4.587 4.340 -0.062 0.000 0.203 16 Q C 1.025 177.086 176.000 0.101 0.000 0.929 16 Q CA 0.394 56.197 55.803 0.001 0.000 0.948 16 Q CB 0.191 28.874 28.738 -0.092 0.000 1.043 16 Q HN 0.843 nan 8.270 nan 0.000 0.505 17 G N 0.367 109.228 108.800 0.102 0.000 2.179 17 G HA2 -0.189 3.734 3.960 -0.062 0.000 0.220 17 G HA3 -0.189 3.734 3.960 -0.062 0.000 0.220 17 G C 0.070 175.037 174.900 0.111 0.000 0.990 17 G CA -0.549 44.614 45.100 0.104 0.000 0.646 17 G HN 0.228 nan 8.290 nan 0.000 0.517 18 I N 1.384 122.032 120.570 0.130 0.000 2.587 18 I HA 0.148 4.281 4.170 -0.062 0.000 0.284 18 I C 1.315 177.462 176.117 0.051 0.000 1.134 18 I CA 0.793 62.141 61.300 0.080 0.000 1.410 18 I CB 0.844 38.890 38.000 0.077 0.000 1.392 18 I HN 0.331 nan 8.210 nan 0.000 0.545 19 Q N 2.399 122.219 119.800 0.033 0.000 2.316 19 Q HA 0.047 4.350 4.340 -0.062 0.000 0.235 19 Q C 0.141 176.149 176.000 0.015 0.000 0.863 19 Q CA -0.064 55.754 55.803 0.024 0.000 0.939 19 Q CB 0.815 29.567 28.738 0.023 0.000 1.108 19 Q HN 0.575 nan 8.270 nan 0.000 0.522 20 D N 1.634 122.039 120.400 0.009 0.000 2.359 20 D HA -0.029 4.574 4.640 -0.062 0.000 0.250 20 D C 0.600 176.901 176.300 0.003 0.000 1.264 20 D CA 0.283 54.284 54.000 0.002 0.000 0.911 20 D CB 0.922 41.719 40.800 -0.006 0.000 1.056 20 D HN 0.023 nan 8.370 nan 0.000 0.499 21 E N 2.568 122.771 120.200 0.005 0.000 2.268 21 E HA -0.142 4.171 4.350 -0.062 0.000 0.195 21 E C 1.537 178.137 176.600 0.001 0.000 0.995 21 E CA 0.616 57.019 56.400 0.005 0.000 0.836 21 E CB 0.318 30.021 29.700 0.006 0.000 0.763 21 E HN 0.602 nan 8.360 nan 0.000 0.491 22 Q N 0.233 120.032 119.800 -0.001 0.000 2.079 22 Q HA -0.074 4.229 4.340 -0.062 0.000 0.200 22 Q C 2.453 178.446 176.000 -0.012 0.000 0.974 22 Q CA 0.743 56.544 55.803 -0.003 0.000 0.840 22 Q CB -0.563 28.174 28.738 -0.000 0.000 0.898 22 Q HN 0.185 nan 8.270 nan 0.000 0.430 23 V N 1.325 121.230 119.914 -0.015 0.000 2.295 23 V HA -0.241 3.842 4.120 -0.062 0.000 0.246 23 V C 2.479 178.558 176.094 -0.025 0.000 1.049 23 V CA 1.379 63.662 62.300 -0.028 0.000 1.024 23 V CB -0.678 31.125 31.823 -0.034 0.000 0.648 23 V HN 0.241 nan 8.190 nan 0.000 0.447 24 L N 0.206 121.425 121.223 -0.006 0.000 2.042 24 L HA -0.205 4.098 4.340 -0.062 0.000 0.210 24 L C 2.495 179.367 176.870 0.003 0.000 1.076 24 L CA 1.624 56.471 54.840 0.011 0.000 0.749 24 L CB -0.810 41.262 42.059 0.021 0.000 0.893 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 N N 0.219 118.912 118.700 -0.011 0.000 2.104 25 N HA -0.167 4.536 4.740 -0.062 0.000 0.190 25 N C 1.858 177.326 175.510 -0.069 0.000 1.024 25 N CA 1.584 54.619 53.050 -0.026 0.000 0.853 25 N CB -0.360 38.116 38.487 -0.019 0.000 1.008 25 N HN 0.345 nan 8.380 nan 0.000 0.424 26 A N 1.415 124.185 122.820 -0.084 0.000 1.902 26 A HA -0.067 4.216 4.320 -0.062 0.000 0.217 26 A C 2.200 179.685 177.584 -0.165 0.000 1.181 26 A CA 0.832 52.767 52.037 -0.170 0.000 0.623 26 A CB -0.586 18.360 19.000 -0.091 0.000 0.818 26 A HN 0.153 nan 8.150 nan 0.000 0.443 27 L N -0.638 120.544 121.223 -0.068 0.000 2.042 27 L HA -0.229 4.074 4.340 -0.062 0.000 0.210 27 L C 3.009 179.967 176.870 0.146 0.000 1.076 27 L CA 2.061 56.910 54.840 0.015 0.000 0.749 27 L CB -1.456 40.644 42.059 0.069 0.000 0.893 27 L HN 0.488 nan 8.230 nan 0.000 0.432 28 A N -0.540 122.339 122.820 0.098 0.000 2.015 28 A HA -0.044 4.239 4.320 -0.062 0.000 0.219 28 A C 2.309 179.949 177.584 0.093 0.000 1.163 28 A CA 1.488 53.594 52.037 0.115 0.000 0.646 28 A CB -0.381 18.633 19.000 0.024 0.000 0.806 28 A HN 0.414 nan 8.150 nan 0.000 0.448 29 A N -0.984 121.812 122.820 -0.039 0.000 2.218 29 A HA 0.438 4.722 4.320 -0.062 0.000 0.209 29 A C 0.557 178.110 177.584 -0.052 0.000 1.168 29 A CA 0.312 52.275 52.037 -0.123 0.000 0.804 29 A CB -0.054 18.716 19.000 -0.384 0.000 0.834 29 A HN 0.244 nan 8.150 nan 0.000 0.482 30 V N 2.804 122.744 119.914 0.044 0.000 2.350 30 V HA 0.266 4.349 4.120 -0.062 0.000 0.276 30 V C -2.401 173.914 176.094 0.370 0.000 1.028 30 V CA -1.779 60.626 62.300 0.174 0.000 0.860 30 V CB 1.352 33.178 31.823 0.005 0.000 0.990 30 V HN 0.253 nan 8.190 nan 0.000 0.453 31 P HA 0.144 nan 4.420 nan 0.000 0.268 31 P C 0.647 178.197 177.300 0.417 0.000 1.485 31 P CA -0.075 63.316 63.100 0.485 0.000 1.102 31 P CB 0.295 32.199 31.700 0.340 0.000 1.501 32 R N 4.072 124.597 120.500 0.041 0.000 2.127 32 R HA -0.174 4.129 4.340 -0.062 0.000 0.238 32 R C 2.037 178.271 176.300 -0.111 0.000 1.134 32 R CA 1.562 57.475 56.100 -0.312 0.000 0.975 32 R CB -0.114 29.444 30.300 -1.236 0.000 0.865 32 R HN 0.376 nan 8.270 nan 0.000 0.447 33 E N 0.402 120.582 120.200 -0.033 0.000 2.153 33 E HA -0.180 4.133 4.350 -0.062 0.000 0.194 33 E C 1.420 178.063 176.600 0.072 0.000 0.988 33 E CA 1.294 57.728 56.400 0.057 0.000 0.811 33 E CB -0.205 29.609 29.700 0.190 0.000 0.746 33 E HN 0.089 nan 8.360 nan 0.000 0.466 34 K N -0.058 120.392 120.400 0.083 0.000 2.360 34 K HA -0.027 4.256 4.320 -0.062 0.000 0.201 34 K C 1.610 178.037 176.600 -0.287 0.000 1.046 34 K CA 1.240 57.457 56.287 -0.117 0.000 0.945 34 K CB -0.633 31.734 32.500 -0.223 0.000 0.750 34 K HN 0.405 nan 8.250 nan 0.000 0.464 35 F N -0.320 119.610 119.950 -0.033 0.000 2.727 35 F HA 0.186 4.690 4.527 -0.038 0.000 0.302 35 F C 0.869 176.638 175.800 -0.053 0.000 1.097 35 F CA -0.532 57.446 58.000 -0.038 0.000 1.330 35 F CB 0.613 39.589 39.000 -0.040 0.000 1.084 35 F HN -0.092 nan 8.300 nan 0.000 0.578 36 V N -3.738 116.228 119.914 0.088 0.000 2.960 36 V HA 0.406 4.489 4.120 -0.062 0.000 0.315 36 V C -0.142 176.034 176.094 0.137 0.000 1.087 36 V CA -1.318 61.046 62.300 0.107 0.000 0.982 36 V CB 1.748 33.621 31.823 0.084 0.000 1.039 36 V HN -0.123 nan 8.190 nan 0.000 0.437 37 D N 1.495 122.025 120.400 0.218 0.000 2.449 37 D HA 0.130 4.733 4.640 -0.062 0.000 0.236 37 D C 1.477 177.802 176.300 0.042 0.000 1.149 37 D CA 1.063 55.129 54.000 0.110 0.000 0.878 37 D CB 1.890 42.735 40.800 0.076 0.000 1.198 37 D HN 0.975 nan 8.370 nan 0.000 0.446 38 E N 2.774 122.964 120.200 -0.018 0.000 2.171 38 E HA -0.211 4.102 4.350 -0.062 0.000 0.197 38 E C 1.997 178.541 176.600 -0.093 0.000 0.997 38 E CA 1.924 58.305 56.400 -0.032 0.000 0.810 38 E CB -0.731 28.949 29.700 -0.034 0.000 0.738 38 E HN 0.650 nan 8.360 nan 0.000 0.467 39 A N -0.385 122.299 122.820 -0.227 0.000 1.986 39 A HA 0.094 4.377 4.320 -0.062 0.000 0.220 39 A C 1.707 179.022 177.584 -0.448 0.000 1.171 39 A CA 1.465 53.256 52.037 -0.410 0.000 0.640 39 A CB -0.475 18.134 19.000 -0.652 0.000 0.811 39 A HN 0.535 nan 8.150 nan 0.000 0.451 40 F N -0.485 119.462 119.950 -0.005 0.000 2.645 40 F HA 0.351 4.844 4.527 -0.057 0.000 0.300 40 F C 2.216 178.015 175.800 -0.000 0.000 1.115 40 F CA 0.170 58.164 58.000 -0.010 0.000 1.355 40 F CB -0.868 38.115 39.000 -0.028 0.000 1.026 40 F HN 0.366 nan 8.300 nan 0.000 0.536 41 E N 0.400 120.668 120.200 0.114 0.000 2.070 41 E HA -0.297 4.016 4.350 -0.062 0.000 0.197 41 E C 2.134 178.813 176.600 0.132 0.000 1.004 41 E CA 1.959 58.424 56.400 0.109 0.000 0.805 41 E CB -1.055 28.686 29.700 0.069 0.000 0.744 41 E HN 0.468 nan 8.360 nan 0.000 0.451 42 Q N -0.828 119.038 119.800 0.109 0.000 2.226 42 Q HA -0.068 4.236 4.340 -0.062 0.000 0.204 42 Q C 2.035 178.111 176.000 0.128 0.000 0.975 42 Q CA 1.557 57.424 55.803 0.107 0.000 0.866 42 Q CB -0.558 28.224 28.738 0.074 0.000 0.915 42 Q HN 0.571 nan 8.270 nan 0.000 0.440 43 K N -0.469 120.012 120.400 0.134 0.000 2.373 43 K HA 0.608 4.891 4.320 -0.062 0.000 0.202 43 K C 2.007 178.644 176.600 0.061 0.000 1.025 43 K CA 0.386 56.736 56.287 0.105 0.000 1.115 43 K CB 0.154 32.712 32.500 0.098 0.000 0.858 43 K HN 0.667 nan 8.250 nan 0.000 0.525 44 A N -0.443 122.419 122.820 0.070 0.000 2.131 44 A HA -0.094 4.189 4.320 -0.062 0.000 0.220 44 A C 1.269 178.665 177.584 -0.313 0.000 1.158 44 A CA 1.077 53.049 52.037 -0.108 0.000 0.665 44 A CB -0.557 18.400 19.000 -0.070 0.000 0.795 44 A HN 0.709 nan 8.150 nan 0.000 0.460 45 W N 0.118 121.411 121.300 -0.011 0.000 3.005 45 W HA 0.268 4.898 4.660 -0.049 0.000 0.374 45 W C -0.700 175.813 176.519 -0.010 0.000 1.076 45 W CA -0.824 56.515 57.345 -0.010 0.000 1.794 45 W CB 0.449 29.915 29.460 0.009 0.000 1.113 45 W HN 0.051 nan 8.180 nan 0.000 0.584 46 D N 0.517 120.986 120.400 0.114 0.000 2.372 46 D HA -0.052 4.551 4.640 -0.062 0.000 0.243 46 D C 0.316 176.626 176.300 0.017 0.000 1.121 46 D CA 0.175 54.213 54.000 0.063 0.000 0.898 46 D CB 0.700 41.518 40.800 0.030 0.000 1.202 46 D HN -0.207 nan 8.370 nan 0.000 0.428 47 N N 1.925 120.642 118.700 0.029 0.000 3.193 47 N HA 0.117 4.820 4.740 -0.062 0.000 0.312 47 N C -0.823 174.678 175.510 -0.016 0.000 1.261 47 N CA -0.097 52.966 53.050 0.021 0.000 1.208 47 N CB -0.824 37.689 38.487 0.045 0.000 1.471 47 N HN 0.392 nan 8.380 nan 0.000 0.548 48 I N -2.893 117.643 120.570 -0.055 0.000 3.095 48 I HA 0.756 4.889 4.170 -0.062 0.000 0.310 48 I C -0.544 175.494 176.117 -0.131 0.000 1.196 48 I CA -1.591 59.658 61.300 -0.084 0.000 0.985 48 I CB 1.605 39.554 38.000 -0.086 0.000 1.250 48 I HN -0.041 nan 8.210 nan 0.000 0.446 49 A N 3.730 126.461 122.820 -0.147 0.000 2.322 49 A HA 0.831 5.114 4.320 -0.062 0.000 0.269 49 A C -0.629 176.818 177.584 -0.228 0.000 1.094 49 A CA -0.365 51.563 52.037 -0.183 0.000 0.807 49 A CB 0.637 19.529 19.000 -0.180 0.000 1.047 49 A HN 0.687 nan 8.150 nan 0.000 0.487 50 L N 1.434 122.492 121.223 -0.275 0.000 2.409 50 L HA 0.432 4.735 4.340 -0.062 0.000 0.262 50 L C -2.550 174.103 176.870 -0.363 0.000 0.992 50 L CA -2.214 52.378 54.840 -0.414 0.000 0.817 50 L CB 2.711 44.465 42.059 -0.509 0.000 1.350 50 L HN 0.412 nan 8.230 nan 0.000 0.411 51 P HA 0.195 nan 4.420 nan 0.000 0.268 51 P C -0.755 176.468 177.300 -0.128 0.000 1.204 51 P CA 0.110 63.076 63.100 -0.224 0.000 0.768 51 P CB 0.529 32.136 31.700 -0.156 0.000 0.842 52 I N -0.709 119.842 120.570 -0.032 0.000 3.869 52 I HA 0.647 4.780 4.170 -0.062 0.000 0.260 52 I C 1.660 177.812 176.117 0.058 0.000 1.160 52 I CA -0.790 60.529 61.300 0.030 0.000 1.248 52 I CB 0.165 38.185 38.000 0.034 0.000 1.393 52 I HN 0.268 nan 8.210 nan 0.000 0.473 53 G N -0.241 108.599 108.800 0.067 0.000 2.418 53 G HA2 -0.066 3.857 3.960 -0.062 0.000 0.217 53 G HA3 -0.066 3.857 3.960 -0.062 0.000 0.217 53 G C 0.756 175.690 174.900 0.057 0.000 1.158 53 G CA 0.631 45.772 45.100 0.069 0.000 0.771 53 G HN 0.616 nan 8.290 nan 0.000 0.545 54 Q N -0.391 119.440 119.800 0.051 0.000 3.075 54 Q HA 0.398 4.701 4.340 -0.062 0.000 0.318 54 Q C 0.629 176.652 176.000 0.038 0.000 0.907 54 Q CA 0.076 55.906 55.803 0.044 0.000 0.882 54 Q CB 1.098 29.864 28.738 0.046 0.000 1.386 54 Q HN 0.460 nan 8.270 nan 0.000 0.408 55 G N 0.924 109.743 108.800 0.032 0.000 2.184 55 G HA2 -0.240 3.683 3.960 -0.062 0.000 0.264 55 G HA3 -0.240 3.683 3.960 -0.062 0.000 0.264 55 G C 0.263 175.175 174.900 0.020 0.000 0.975 55 G CA 0.183 45.297 45.100 0.024 0.000 0.642 55 G HN 0.347 nan 8.290 nan 0.000 0.536 56 Q N 0.124 119.938 119.800 0.023 0.000 2.252 56 Q HA 0.774 5.077 4.340 -0.062 0.000 0.256 56 Q C 0.463 176.459 176.000 -0.005 0.000 1.020 56 Q CA 0.304 56.120 55.803 0.022 0.000 0.913 56 Q CB 1.564 30.327 28.738 0.042 0.000 1.286 56 Q HN 0.762 nan 8.270 nan 0.000 0.480 57 T N -3.022 111.523 114.554 -0.014 0.000 2.909 57 T HA 0.626 4.939 4.350 -0.062 0.000 0.299 57 T C -0.182 174.489 174.700 -0.048 0.000 1.073 57 T CA -0.770 61.294 62.100 -0.060 0.000 0.999 57 T CB 0.989 69.798 68.868 -0.099 0.000 1.098 57 T HN 0.545 nan 8.240 nan 0.000 0.477 58 I N 2.378 122.896 120.570 -0.086 0.000 2.529 58 I HA 0.359 4.492 4.170 -0.062 0.000 0.284 58 I C 0.693 176.742 176.117 -0.113 0.000 1.082 58 I CA -0.072 61.175 61.300 -0.089 0.000 1.406 58 I CB 1.134 39.033 38.000 -0.168 0.000 1.405 58 I HN 0.844 nan 8.210 nan 0.000 0.548 59 S N 5.511 121.181 115.700 -0.050 0.000 2.614 59 S HA 0.074 4.507 4.470 -0.062 0.000 0.265 59 S C -0.117 174.434 174.600 -0.083 0.000 1.303 59 S CA -0.446 57.712 58.200 -0.070 0.000 1.000 59 S CB 0.809 64.018 63.200 0.015 0.000 0.935 59 S HN 0.731 nan 8.310 nan 0.000 0.551 60 Q N 1.953 121.700 119.800 -0.088 0.000 2.330 60 Q HA 0.076 4.379 4.340 -0.062 0.000 0.279 60 Q C -1.762 174.250 176.000 0.019 0.000 1.024 60 Q CA -1.336 54.439 55.803 -0.045 0.000 0.900 60 Q CB 0.604 29.333 28.738 -0.015 0.000 1.221 60 Q HN 0.392 nan 8.270 nan 0.000 0.396 61 P HA -0.209 nan 4.420 nan 0.000 0.216 61 P C 0.630 177.986 177.300 0.094 0.000 1.150 61 P CA 1.242 64.393 63.100 0.084 0.000 0.843 61 P CB -0.155 31.590 31.700 0.076 0.000 0.787 62 Y N -0.025 120.286 120.300 0.018 0.000 2.128 62 Y HA -0.249 4.274 4.550 -0.045 0.000 0.284 62 Y C 2.330 178.246 175.900 0.026 0.000 1.154 62 Y CA 1.817 59.929 58.100 0.020 0.000 1.149 62 Y CB -0.922 37.544 38.460 0.010 0.000 0.976 62 Y HN -0.170 nan 8.280 nan 0.000 0.505 63 M N -0.293 119.250 119.600 -0.095 0.000 2.132 63 M HA -0.127 4.316 4.480 -0.062 0.000 0.263 63 M C 1.971 178.197 176.300 -0.123 0.000 1.065 63 M CA 1.606 56.819 55.300 -0.145 0.000 1.122 63 M CB -0.877 31.748 32.600 0.043 0.000 1.365 63 M HN 0.160 nan 8.290 nan 0.000 0.411 64 V N 0.503 120.386 119.914 -0.052 0.000 2.287 64 V HA -0.288 3.795 4.120 -0.062 0.000 0.248 64 V C 2.573 178.599 176.094 -0.113 0.000 1.053 64 V CA 1.964 64.234 62.300 -0.050 0.000 1.027 64 V CB -1.771 30.053 31.823 0.001 0.000 0.646 64 V HN 0.632 nan 8.190 nan 0.000 0.447 65 A N 0.006 122.743 122.820 -0.139 0.000 1.898 65 A HA -0.230 4.053 4.320 -0.062 0.000 0.216 65 A C 2.301 179.771 177.584 -0.190 0.000 1.181 65 A CA 2.049 54.004 52.037 -0.138 0.000 0.620 65 A CB -0.503 18.442 19.000 -0.091 0.000 0.819 65 A HN 0.457 nan 8.150 nan 0.000 0.442 66 R N -0.282 120.010 120.500 -0.348 0.000 2.070 66 R HA -0.014 4.289 4.340 -0.062 0.000 0.233 66 R C 2.123 178.323 176.300 -0.167 0.000 1.137 66 R CA 2.233 58.136 56.100 -0.329 0.000 0.945 66 R CB -0.604 29.347 30.300 -0.580 0.000 0.845 66 R HN 0.552 nan 8.270 nan 0.000 0.430 67 M N -0.599 118.916 119.600 -0.141 0.000 2.117 67 M HA -0.143 4.300 4.480 -0.062 0.000 0.262 67 M C 1.936 178.188 176.300 -0.079 0.000 1.065 67 M CA 2.252 57.502 55.300 -0.084 0.000 1.114 67 M CB -0.317 32.248 32.600 -0.059 0.000 1.361 67 M HN 0.180 nan 8.290 nan 0.000 0.408 68 T N -0.054 114.447 114.554 -0.089 0.000 2.777 68 T HA -0.134 4.179 4.350 -0.062 0.000 0.266 68 T C 1.618 176.282 174.700 -0.060 0.000 1.040 68 T CA 1.233 63.287 62.100 -0.077 0.000 1.141 68 T CB -0.269 68.546 68.868 -0.088 0.000 0.868 68 T HN 0.453 nan 8.240 nan 0.000 0.444 69 E N 0.678 120.840 120.200 -0.063 0.000 2.085 69 E HA -0.083 4.231 4.350 -0.062 0.000 0.194 69 E C 2.130 178.710 176.600 -0.033 0.000 0.994 69 E CA 0.878 57.252 56.400 -0.043 0.000 0.801 69 E CB -0.280 29.393 29.700 -0.044 0.000 0.743 69 E HN 0.426 nan 8.360 nan 0.000 0.453 70 L N 0.589 121.789 121.223 -0.038 0.000 2.201 70 L HA -0.160 4.143 4.340 -0.062 0.000 0.212 70 L C 2.185 179.042 176.870 -0.021 0.000 1.105 70 L CA 0.557 55.382 54.840 -0.025 0.000 0.775 70 L CB -0.170 41.872 42.059 -0.027 0.000 0.913 70 L HN 0.169 nan 8.230 nan 0.000 0.440 71 L N -0.569 120.637 121.223 -0.028 0.000 2.465 71 L HA -0.091 4.212 4.340 -0.062 0.000 0.224 71 L C 0.443 177.306 176.870 -0.011 0.000 1.145 71 L CA 0.257 55.085 54.840 -0.021 0.000 0.834 71 L CB -0.566 41.475 42.059 -0.030 0.000 0.944 71 L HN 0.273 nan 8.230 nan 0.000 0.451 72 E N 0.921 121.113 120.200 -0.012 0.000 2.210 72 E HA -0.213 4.100 4.350 -0.062 0.000 0.201 72 E C -0.319 176.278 176.600 -0.004 0.000 1.339 72 E CA -0.012 56.383 56.400 -0.007 0.000 0.699 72 E CB -1.559 28.139 29.700 -0.003 0.000 1.126 72 E HN 0.448 nan 8.360 nan 0.000 0.355 73 L N 0.589 121.807 121.223 -0.007 0.000 2.452 73 L HA 0.326 4.630 4.340 -0.062 0.000 0.267 73 L C 1.198 178.068 176.870 0.000 0.000 1.188 73 L CA 0.484 55.322 54.840 -0.003 0.000 0.821 73 L CB 0.641 42.695 42.059 -0.009 0.000 1.102 73 L HN 0.273 nan 8.230 nan 0.000 0.470 74 T N -1.901 112.655 114.554 0.005 0.000 2.887 74 T HA 0.422 4.735 4.350 -0.062 0.000 0.292 74 T C -2.359 172.346 174.700 0.009 0.000 1.087 74 T CA -1.802 60.301 62.100 0.006 0.000 1.009 74 T CB 2.000 70.871 68.868 0.005 0.000 1.203 74 T HN 0.224 nan 8.240 nan 0.000 0.518 75 P HA 0.032 nan 4.420 nan 0.000 0.225 75 P C 1.107 178.415 177.300 0.014 0.000 1.148 75 P CA 0.856 63.964 63.100 0.012 0.000 0.779 75 P CB 0.063 31.770 31.700 0.012 0.000 0.780 76 Q N -1.306 118.501 119.800 0.012 0.000 2.424 76 Q HA 0.105 4.408 4.340 -0.062 0.000 0.204 76 Q C 0.409 176.420 176.000 0.018 0.000 0.933 76 Q CA 0.217 56.027 55.803 0.012 0.000 0.929 76 Q CB -0.194 28.547 28.738 0.005 0.000 1.037 76 Q HN 0.099 nan 8.270 nan 0.000 0.511 77 S N 1.105 116.819 115.700 0.022 0.000 2.552 77 S HA 0.039 4.472 4.470 -0.062 0.000 0.289 77 S C 0.022 174.657 174.600 0.057 0.000 1.304 77 S CA -0.087 58.133 58.200 0.034 0.000 1.063 77 S CB 0.473 63.690 63.200 0.029 0.000 0.848 77 S HN 0.243 nan 8.310 nan 0.000 0.499 78 R N 2.909 123.455 120.500 0.078 0.000 2.207 78 R HA 0.452 4.755 4.340 -0.062 0.000 0.334 78 R C -1.362 175.072 176.300 0.224 0.000 1.013 78 R CA -0.315 55.867 56.100 0.137 0.000 0.858 78 R CB 0.373 30.723 30.300 0.082 0.000 1.094 78 R HN 0.444 nan 8.270 nan 0.000 0.457 79 V N 5.731 125.749 119.914 0.173 0.000 2.581 79 V HA 0.405 4.489 4.120 -0.062 0.000 0.303 79 V C -0.683 175.347 176.094 -0.106 0.000 1.041 79 V CA -1.023 61.310 62.300 0.056 0.000 0.907 79 V CB 1.697 33.516 31.823 -0.008 0.000 0.994 79 V HN 0.603 nan 8.190 nan 0.000 0.442 80 L N 3.630 124.609 121.223 -0.407 0.000 2.313 80 L HA 0.623 4.926 4.340 -0.062 0.000 0.283 80 L C -0.330 176.359 176.870 -0.302 0.000 1.013 80 L CA 0.103 54.568 54.840 -0.626 0.000 0.816 80 L CB 1.441 42.669 42.059 -1.385 0.000 1.236 80 L HN 0.842 nan 8.230 nan 0.000 0.419 81 E N 5.149 125.249 120.200 -0.167 0.000 2.171 81 E HA 0.419 4.732 4.350 -0.062 0.000 0.271 81 E C -1.416 175.144 176.600 -0.066 0.000 0.916 81 E CA -0.809 55.529 56.400 -0.103 0.000 0.774 81 E CB 1.332 30.995 29.700 -0.062 0.000 1.128 81 E HN 0.531 nan 8.360 nan 0.000 0.403 82 I N 3.279 123.798 120.570 -0.085 0.000 2.330 82 I HA 0.368 4.501 4.170 -0.062 0.000 0.289 82 I C 0.550 176.638 176.117 -0.047 0.000 1.001 82 I CA -0.259 61.001 61.300 -0.068 0.000 1.193 82 I CB 0.537 38.466 38.000 -0.118 0.000 1.345 82 I HN 0.832 nan 8.210 nan 0.000 0.461 83 G N 4.013 112.811 108.800 -0.004 0.000 2.919 83 G HA2 -0.198 3.725 3.960 -0.062 0.000 0.225 83 G HA3 -0.198 3.725 3.960 -0.062 0.000 0.225 83 G C 0.636 175.560 174.900 0.041 0.000 1.117 83 G CA 0.022 45.135 45.100 0.022 0.000 1.033 83 G HN 0.588 nan 8.290 nan 0.000 0.532 84 T N 0.082 114.670 114.554 0.056 0.000 2.653 84 T HA 0.140 4.454 4.350 -0.062 0.000 0.268 84 T C 2.800 177.550 174.700 0.082 0.000 1.035 84 T CA 2.458 64.599 62.100 0.068 0.000 1.154 84 T CB -0.609 68.311 68.868 0.087 0.000 0.862 84 T HN 2.386 nan 8.240 nan 0.000 0.441 85 G N 1.140 109.993 108.800 0.089 0.000 2.629 85 G HA2 -0.395 3.528 3.960 -0.062 0.000 0.313 85 G HA3 -0.395 3.528 3.960 -0.062 0.000 0.313 85 G C 1.362 176.336 174.900 0.123 0.000 1.217 85 G CA 1.818 46.976 45.100 0.096 0.000 0.994 85 G HN 1.018 nan 8.290 nan 0.000 0.549 86 S N 0.582 116.372 115.700 0.151 0.000 2.481 86 S HA 0.331 4.764 4.470 -0.062 0.000 0.231 86 S C 2.461 177.283 174.600 0.370 0.000 0.996 86 S CA 1.633 59.980 58.200 0.244 0.000 0.942 86 S CB -0.020 63.355 63.200 0.291 0.000 0.768 86 S HN 2.865 nan 8.310 nan 0.000 0.520 87 G N 0.022 108.973 108.800 0.252 0.000 2.175 87 G HA2 -0.363 3.561 3.960 -0.062 0.000 0.244 87 G HA3 -0.363 3.561 3.960 -0.062 0.000 0.244 87 G C 0.320 175.259 174.900 0.065 0.000 0.982 87 G CA 0.393 45.635 45.100 0.238 0.000 0.641 87 G HN 0.560 nan 8.290 nan 0.000 0.527 88 Y N 1.191 121.291 120.300 -0.334 0.000 2.114 88 Y HA -0.108 4.405 4.550 -0.062 0.000 0.284 88 Y C 2.785 178.397 175.900 -0.480 0.000 1.143 88 Y CA 2.973 60.513 58.100 -0.933 0.000 1.135 88 Y CB -0.333 37.674 38.460 -0.755 0.000 0.980 88 Y HN 0.384 nan 8.280 nan 0.000 0.499 89 Q N -0.143 119.445 119.800 -0.353 0.000 2.170 89 Q HA -0.122 4.181 4.340 -0.062 0.000 0.203 89 Q C 1.876 177.724 176.000 -0.254 0.000 0.976 89 Q CA 2.460 58.058 55.803 -0.342 0.000 0.858 89 Q CB -0.504 28.149 28.738 -0.141 0.000 0.907 89 Q HN 0.518 nan 8.270 nan 0.000 0.433 90 T N 0.206 114.663 114.554 -0.162 0.000 2.684 90 T HA -0.159 4.154 4.350 -0.062 0.000 0.267 90 T C 1.831 176.462 174.700 -0.114 0.000 1.036 90 T CA 1.468 63.510 62.100 -0.098 0.000 1.148 90 T CB -0.727 68.127 68.868 -0.023 0.000 0.863 90 T HN 0.477 nan 8.240 nan 0.000 0.436 91 A N 1.137 123.874 122.820 -0.139 0.000 1.902 91 A HA -0.025 4.258 4.320 -0.062 0.000 0.217 91 A C 2.326 179.885 177.584 -0.042 0.000 1.181 91 A CA 1.249 53.247 52.037 -0.065 0.000 0.623 91 A CB -0.864 18.130 19.000 -0.010 0.000 0.818 91 A HN 0.514 nan 8.150 nan 0.000 0.443 92 I N -0.259 120.174 120.570 -0.229 0.000 2.127 92 I HA -0.297 3.836 4.170 -0.062 0.000 0.241 92 I C 2.379 178.454 176.117 -0.069 0.000 1.075 92 I CA 1.382 62.574 61.300 -0.179 0.000 1.334 92 I CB -0.376 37.411 38.000 -0.355 0.000 1.040 92 I HN 0.298 nan 8.210 nan 0.000 0.405 93 L N 0.383 121.544 121.223 -0.104 0.000 2.079 93 L HA -0.217 4.086 4.340 -0.062 0.000 0.210 93 L C 2.780 179.617 176.870 -0.054 0.000 1.081 93 L CA 1.310 56.107 54.840 -0.072 0.000 0.752 93 L CB -0.810 41.199 42.059 -0.083 0.000 0.896 93 L HN 0.261 nan 8.230 nan 0.000 0.433 94 A N -1.157 121.618 122.820 -0.076 0.000 1.972 94 A HA -0.208 4.075 4.320 -0.062 0.000 0.219 94 A C 2.077 179.577 177.584 -0.140 0.000 1.169 94 A CA 1.217 53.178 52.037 -0.126 0.000 0.635 94 A CB -0.734 18.162 19.000 -0.173 0.000 0.810 94 A HN 0.442 nan 8.150 nan 0.000 0.446 95 H N -0.832 118.199 119.070 -0.064 0.000 2.524 95 H HA 0.075 4.590 4.556 -0.069 0.000 0.282 95 H C 1.526 176.834 175.328 -0.035 0.000 1.016 95 H CA 1.367 57.389 56.048 -0.042 0.000 1.270 95 H CB 0.148 29.885 29.762 -0.041 0.000 1.394 95 H HN 0.447 nan 8.280 nan 0.000 0.568 96 L N 0.144 121.401 121.223 0.057 0.000 2.515 96 L HA 0.095 4.398 4.340 -0.062 0.000 0.223 96 L C 0.682 177.558 176.870 0.009 0.000 1.079 96 L CA -0.025 54.831 54.840 0.027 0.000 0.857 96 L CB 0.739 42.802 42.059 0.008 0.000 1.050 96 L HN -0.027 nan 8.230 nan 0.000 0.476 97 V N -3.841 116.070 119.914 -0.004 0.000 3.160 97 V HA 0.307 4.390 4.120 -0.062 0.000 0.310 97 V C 0.370 176.465 176.094 0.002 0.000 1.181 97 V CA -0.717 61.584 62.300 0.002 0.000 1.047 97 V CB 1.734 33.560 31.823 0.005 0.000 1.068 97 V HN 0.205 nan 8.190 nan 0.000 0.441 98 Q N -0.132 119.685 119.800 0.027 0.000 2.123 98 Q HA 0.174 4.477 4.340 -0.062 0.000 0.199 98 Q C 0.770 176.828 176.000 0.096 0.000 0.966 98 Q CA 1.776 57.608 55.803 0.049 0.000 0.845 98 Q CB -0.040 28.730 28.738 0.052 0.000 0.907 98 Q HN 0.871 nan 8.270 nan 0.000 0.439 99 H N -0.879 118.183 119.070 -0.014 0.000 3.029 99 H HA 0.508 5.028 4.556 -0.060 0.000 0.358 99 H C -1.762 173.556 175.328 -0.016 0.000 1.129 99 H CA -0.808 55.229 56.048 -0.019 0.000 1.230 99 H CB 2.103 31.849 29.762 -0.027 0.000 1.827 99 H HN 0.002 nan 8.280 nan 0.000 0.530 100 V N 3.997 123.780 119.914 -0.218 0.000 2.487 100 V HA 0.285 4.368 4.120 -0.062 0.000 0.298 100 V C 0.069 176.138 176.094 -0.041 0.000 1.028 100 V CA -0.620 61.631 62.300 -0.081 0.000 0.860 100 V CB 1.389 33.146 31.823 -0.110 0.000 0.991 100 V HN 0.745 nan 8.190 nan 0.000 0.427 101 C N 3.271 122.581 119.300 0.017 0.000 2.341 101 C HA 0.791 5.215 4.460 -0.062 0.000 0.338 101 C C 0.601 175.663 174.990 0.119 0.000 1.257 101 C CA -0.353 58.668 59.018 0.005 0.000 1.883 101 C CB 0.936 28.497 27.740 -0.299 0.000 2.334 101 C HN 0.884 nan 8.230 nan 0.000 0.524 102 S N 1.635 117.514 115.700 0.298 0.000 2.547 102 S HA 0.774 5.207 4.470 -0.062 0.000 0.281 102 S C -1.187 173.557 174.600 0.241 0.000 1.118 102 S CA -0.352 57.968 58.200 0.199 0.000 0.947 102 S CB 1.020 64.284 63.200 0.106 0.000 1.053 102 S HN 0.572 nan 8.310 nan 0.000 0.482 103 V N 3.849 123.843 119.914 0.134 0.000 2.487 103 V HA 0.690 4.773 4.120 -0.062 0.000 0.298 103 V C -0.509 175.617 176.094 0.053 0.000 1.028 103 V CA -0.644 61.692 62.300 0.060 0.000 0.860 103 V CB 1.545 33.377 31.823 0.016 0.000 0.991 103 V HN 0.883 nan 8.190 nan 0.000 0.427 104 E N 3.581 123.824 120.200 0.071 0.000 2.256 104 E HA 0.462 4.775 4.350 -0.062 0.000 0.268 104 E C 0.668 177.359 176.600 0.151 0.000 0.877 104 E CA -0.742 55.720 56.400 0.104 0.000 0.757 104 E CB 1.737 31.511 29.700 0.124 0.000 1.183 104 E HN 0.603 nan 8.360 nan 0.000 0.418 105 R N 4.273 124.850 120.500 0.127 0.000 2.200 105 R HA 0.255 4.558 4.340 -0.062 0.000 0.208 105 R C 0.190 176.666 176.300 0.294 0.000 1.033 105 R CA 0.405 56.581 56.100 0.126 0.000 1.000 105 R CB -0.117 30.228 30.300 0.075 0.000 0.906 105 R HN 0.433 nan 8.270 nan 0.000 0.462 106 I N 2.919 123.626 120.570 0.229 0.000 2.291 106 I HA 0.104 4.237 4.170 -0.062 0.000 0.292 106 I C 0.818 176.969 176.117 0.057 0.000 1.064 106 I CA -0.584 60.810 61.300 0.158 0.000 1.269 106 I CB 1.608 39.666 38.000 0.098 0.000 1.418 106 I HN 0.038 nan 8.210 nan 0.000 0.485 107 K N 5.584 125.853 120.400 -0.218 0.000 2.074 107 K HA -0.152 4.131 4.320 -0.062 0.000 0.209 107 K C 1.871 178.402 176.600 -0.116 0.000 1.048 107 K CA 2.058 58.024 56.287 -0.536 0.000 0.926 107 K CB -0.519 31.507 32.500 -0.789 0.000 0.713 107 K HN 0.719 nan 8.250 nan 0.000 0.444 108 G N 0.517 109.288 108.800 -0.047 0.000 2.469 108 G HA2 -0.231 3.692 3.960 -0.062 0.000 0.219 108 G HA3 -0.231 3.692 3.960 -0.062 0.000 0.219 108 G C 1.305 176.291 174.900 0.144 0.000 1.150 108 G CA 1.026 46.159 45.100 0.055 0.000 0.763 108 G HN 0.253 nan 8.290 nan 0.000 0.561 109 L N 0.357 121.644 121.223 0.106 0.000 2.056 109 L HA -0.015 4.288 4.340 -0.062 0.000 0.207 109 L C 2.836 179.783 176.870 0.129 0.000 1.078 109 L CA 1.484 56.394 54.840 0.117 0.000 0.749 109 L CB -0.999 41.120 42.059 0.101 0.000 0.901 109 L HN 0.279 nan 8.230 nan 0.000 0.433 110 Q N -1.271 118.608 119.800 0.132 0.000 2.096 110 Q HA -0.283 4.020 4.340 -0.062 0.000 0.204 110 Q C 2.320 178.408 176.000 0.147 0.000 0.982 110 Q CA 2.090 57.975 55.803 0.138 0.000 0.850 110 Q CB -0.515 28.316 28.738 0.155 0.000 0.901 110 Q HN 0.571 nan 8.270 nan 0.000 0.422 111 W N 1.600 122.897 121.300 -0.006 0.000 2.355 111 W HA -0.181 4.442 4.660 -0.062 0.000 0.309 111 W C 2.240 178.762 176.519 0.005 0.000 1.206 111 W CA 2.113 59.454 57.345 -0.007 0.000 1.284 111 W CB -0.227 29.213 29.460 -0.033 0.000 1.145 111 W HN 0.277 nan 8.180 nan 0.000 0.502 112 Q N -0.213 119.632 119.800 0.075 0.000 2.084 112 Q HA -0.170 4.133 4.340 -0.062 0.000 0.202 112 Q C 2.409 178.323 176.000 -0.144 0.000 0.978 112 Q CA 1.761 57.501 55.803 -0.104 0.000 0.844 112 Q CB -0.781 27.995 28.738 0.062 0.000 0.898 112 Q HN 0.351 nan 8.270 nan 0.000 0.426 113 A N 1.601 124.403 122.820 -0.030 0.000 1.877 113 A HA -0.237 4.047 4.320 -0.062 0.000 0.216 113 A C 2.085 179.642 177.584 -0.045 0.000 1.186 113 A CA 1.602 53.647 52.037 0.013 0.000 0.620 113 A CB -0.600 18.453 19.000 0.088 0.000 0.822 113 A HN 0.265 nan 8.150 nan 0.000 0.443 114 R N -0.588 119.860 120.500 -0.085 0.000 2.091 114 R HA -0.230 4.074 4.340 -0.062 0.000 0.238 114 R C 2.542 178.729 176.300 -0.187 0.000 1.136 114 R CA 2.138 58.173 56.100 -0.108 0.000 0.959 114 R CB -0.378 29.862 30.300 -0.099 0.000 0.856 114 R HN 0.501 nan 8.270 nan 0.000 0.437 115 R N 1.080 121.381 120.500 -0.330 0.000 2.066 115 R HA -0.056 4.247 4.340 -0.062 0.000 0.232 115 R C 2.281 178.441 176.300 -0.232 0.000 1.131 115 R CA 1.645 57.539 56.100 -0.343 0.000 0.955 115 R CB -1.168 28.809 30.300 -0.538 0.000 0.851 115 R HN 0.385 nan 8.270 nan 0.000 0.432 116 R N 0.081 120.449 120.500 -0.221 0.000 2.091 116 R HA 0.004 4.307 4.340 -0.062 0.000 0.238 116 R C 2.487 178.701 176.300 -0.143 0.000 1.136 116 R CA 1.756 57.721 56.100 -0.225 0.000 0.959 116 R CB -0.536 29.572 30.300 -0.320 0.000 0.856 116 R HN 0.432 nan 8.270 nan 0.000 0.437 117 L N 0.087 121.264 121.223 -0.077 0.000 2.109 117 L HA -0.171 4.132 4.340 -0.062 0.000 0.207 117 L C 2.609 179.406 176.870 -0.122 0.000 1.086 117 L CA 1.138 55.951 54.840 -0.046 0.000 0.760 117 L CB -0.360 41.686 42.059 -0.022 0.000 0.910 117 L HN -0.028 nan 8.230 nan 0.000 0.437 118 K N -0.012 120.309 120.400 -0.131 0.000 2.063 118 K HA -0.153 4.130 4.320 -0.062 0.000 0.208 118 K C 1.662 178.183 176.600 -0.132 0.000 1.048 118 K CA 1.621 57.823 56.287 -0.141 0.000 0.928 118 K CB -0.934 31.510 32.500 -0.094 0.000 0.713 118 K HN 0.554 nan 8.250 nan 0.000 0.442 119 N N 0.033 118.662 118.700 -0.117 0.000 2.453 119 N HA 0.028 4.731 4.740 -0.062 0.000 0.183 119 N C 1.218 176.684 175.510 -0.074 0.000 1.041 119 N CA 0.607 53.601 53.050 -0.093 0.000 0.900 119 N CB -0.051 38.371 38.487 -0.109 0.000 0.961 119 N HN 0.167 nan 8.380 nan 0.000 0.443 120 L N 0.252 121.427 121.223 -0.080 0.000 2.611 120 L HA 0.070 4.373 4.340 -0.062 0.000 0.229 120 L C -0.125 176.697 176.870 -0.080 0.000 1.137 120 L CA -0.028 54.791 54.840 -0.035 0.000 0.901 120 L CB 0.036 42.115 42.059 0.034 0.000 1.098 120 L HN 0.082 nan 8.230 nan 0.000 0.456 121 D N 0.905 121.208 120.400 -0.160 0.000 2.723 121 D HA -0.207 4.396 4.640 -0.062 0.000 0.236 121 D C -0.472 175.585 176.300 -0.405 0.000 1.138 121 D CA 0.637 54.480 54.000 -0.261 0.000 0.676 121 D CB -0.869 39.899 40.800 -0.053 0.000 1.069 121 D HN 0.177 nan 8.370 nan 0.000 0.430 122 L N 0.550 121.502 121.223 -0.452 0.000 2.262 122 L HA 0.392 4.695 4.340 -0.062 0.000 0.288 122 L C 0.899 177.500 176.870 -0.449 0.000 1.035 122 L CA -0.655 53.964 54.840 -0.368 0.000 0.820 122 L CB 1.169 43.087 42.059 -0.235 0.000 1.204 122 L HN 0.169 nan 8.230 nan 0.000 0.424 123 H N 0.612 119.637 119.070 -0.075 0.000 2.755 123 H HA 0.065 4.586 4.556 -0.059 0.000 0.273 123 H C 0.821 176.107 175.328 -0.071 0.000 1.055 123 H CA -0.136 55.881 56.048 -0.051 0.000 1.191 123 H CB 0.418 30.166 29.762 -0.023 0.000 1.536 123 H HN 0.572 nan 8.280 nan 0.000 0.529 124 N N 0.914 119.572 118.700 -0.071 0.000 2.320 124 N HA 0.036 4.739 4.740 -0.062 0.000 0.237 124 N C -0.694 174.457 175.510 -0.599 0.000 1.129 124 N CA 0.059 52.971 53.050 -0.230 0.000 0.854 124 N CB 0.347 38.745 38.487 -0.148 0.000 1.083 124 N HN -0.021 nan 8.380 nan 0.000 0.504 125 V N 0.252 119.953 119.914 -0.355 0.000 2.495 125 V HA 0.432 4.515 4.120 -0.062 0.000 0.298 125 V C -0.205 175.836 176.094 -0.088 0.000 1.031 125 V CA -0.751 61.379 62.300 -0.283 0.000 0.871 125 V CB 1.743 33.488 31.823 -0.130 0.000 0.988 125 V HN 0.143 nan 8.190 nan 0.000 0.432 126 S N 2.732 118.448 115.700 0.026 0.000 2.498 126 S HA 0.668 5.101 4.470 -0.062 0.000 0.317 126 S C 0.106 174.904 174.600 0.330 0.000 1.090 126 S CA -0.651 57.685 58.200 0.227 0.000 1.089 126 S CB 1.582 64.938 63.200 0.260 0.000 0.997 126 S HN 0.976 nan 8.310 nan 0.000 0.470 127 T N 0.713 115.458 114.554 0.318 0.000 2.918 127 T HA 0.765 5.078 4.350 -0.062 0.000 0.286 127 T C -0.493 174.364 174.700 0.262 0.000 1.026 127 T CA -1.028 61.244 62.100 0.287 0.000 1.031 127 T CB 1.546 70.510 68.868 0.160 0.000 1.046 127 T HN 0.603 nan 8.240 nan 0.000 0.479 128 R N 0.856 121.430 120.500 0.123 0.000 2.548 128 R HA 0.313 4.616 4.340 -0.062 0.000 0.280 128 R C -1.717 174.584 176.300 0.001 0.000 1.061 128 R CA -0.688 55.361 56.100 -0.085 0.000 0.915 128 R CB 1.208 31.120 30.300 -0.647 0.000 1.210 128 R HN 0.939 nan 8.270 nan 0.000 0.442 129 H N 2.559 121.594 119.070 -0.059 0.000 2.864 129 H HA 0.562 5.079 4.556 -0.066 0.000 0.281 129 H C -0.435 174.846 175.328 -0.079 0.000 1.093 129 H CA 1.122 57.151 56.048 -0.031 0.000 1.453 129 H CB 0.855 30.622 29.762 0.009 0.000 1.462 129 H HN 0.852 nan 8.280 nan 0.000 0.480 130 G N 3.299 111.911 108.800 -0.314 0.000 2.488 130 G HA2 0.183 4.106 3.960 -0.062 0.000 0.301 130 G HA3 0.183 4.106 3.960 -0.062 0.000 0.301 130 G C -1.612 173.185 174.900 -0.172 0.000 1.339 130 G CA -0.855 44.053 45.100 -0.319 0.000 0.803 130 G HN 0.556 nan 8.290 nan 0.000 0.482 131 D N -0.263 120.070 120.400 -0.112 0.000 2.396 131 D HA 0.472 5.075 4.640 -0.062 0.000 0.225 131 D C 1.442 177.773 176.300 0.053 0.000 1.121 131 D CA 0.214 54.218 54.000 0.006 0.000 0.853 131 D CB 1.040 41.855 40.800 0.025 0.000 1.043 131 D HN 0.546 nan 8.370 nan 0.000 0.500 132 G N 2.523 111.358 108.800 0.059 0.000 2.559 132 G HA2 -0.229 3.694 3.960 -0.062 0.000 0.216 132 G HA3 -0.229 3.694 3.960 -0.062 0.000 0.216 132 G C 1.126 176.044 174.900 0.030 0.000 1.126 132 G CA -0.068 45.043 45.100 0.018 0.000 0.778 132 G HN 0.567 nan 8.290 nan 0.000 0.543 133 W N 0.569 121.850 121.300 -0.033 0.000 2.331 133 W HA -0.068 4.568 4.660 -0.040 0.000 0.291 133 W C 2.463 178.972 176.519 -0.017 0.000 1.214 133 W CA 1.096 58.425 57.345 -0.028 0.000 1.228 133 W CB 0.168 29.611 29.460 -0.029 0.000 1.135 133 W HN 0.183 nan 8.180 nan 0.000 0.537 134 Q N -0.182 119.735 119.800 0.195 0.000 2.403 134 Q HA 0.199 4.502 4.340 -0.062 0.000 0.203 134 Q C 1.634 177.702 176.000 0.113 0.000 0.932 134 Q CA 0.998 56.877 55.803 0.126 0.000 0.945 134 Q CB -0.293 28.491 28.738 0.078 0.000 1.045 134 Q HN 0.289 nan 8.270 nan 0.000 0.511 135 G N 1.282 110.140 108.800 0.097 0.000 2.574 135 G HA2 -0.291 3.633 3.960 -0.062 0.000 0.286 135 G HA3 -0.291 3.633 3.960 -0.062 0.000 0.286 135 G C -0.753 174.297 174.900 0.250 0.000 1.212 135 G CA 0.202 45.385 45.100 0.138 0.000 0.979 135 G HN 0.381 nan 8.290 nan 0.000 0.557 136 W N 1.595 122.988 121.300 0.154 0.000 1.982 136 W HA 0.515 5.127 4.660 -0.081 0.000 0.299 136 W C 0.847 177.510 176.519 0.240 0.000 1.011 136 W CA -0.127 57.331 57.345 0.189 0.000 1.324 136 W CB -0.112 29.474 29.460 0.210 0.000 1.372 136 W HN 0.862 nan 8.180 nan 0.000 0.323 137 Q N 2.810 122.875 119.800 0.442 0.000 2.135 137 Q HA -0.163 4.140 4.340 -0.062 0.000 0.204 137 Q C 1.926 178.049 176.000 0.205 0.000 0.981 137 Q CA 2.596 58.561 55.803 0.269 0.000 0.856 137 Q CB 0.154 28.995 28.738 0.173 0.000 0.902 137 Q HN 0.428 nan 8.270 nan 0.000 0.425 138 A N 0.708 123.705 122.820 0.295 0.000 1.978 138 A HA -0.149 4.134 4.320 -0.062 0.000 0.220 138 A C 1.901 179.486 177.584 0.000 0.000 1.170 138 A CA 1.220 53.358 52.037 0.168 0.000 0.636 138 A CB -0.258 18.895 19.000 0.256 0.000 0.810 138 A HN 0.238 nan 8.150 nan 0.000 0.448 139 R N -0.509 119.937 120.500 -0.089 0.000 2.280 139 R HA 0.317 4.620 4.340 -0.062 0.000 0.195 139 R C 0.910 176.794 176.300 -0.693 0.000 0.935 139 R CA 0.626 56.501 56.100 -0.376 0.000 1.033 139 R CB -1.000 28.961 30.300 -0.566 0.000 0.964 139 R HN 0.460 nan 8.270 nan 0.000 0.489 140 A N 3.424 125.901 122.820 -0.572 0.000 2.406 140 A HA 0.369 4.653 4.320 -0.062 0.000 0.243 140 A C -1.871 175.425 177.584 -0.480 0.000 1.082 140 A CA -0.815 50.748 52.037 -0.790 0.000 0.786 140 A CB -0.180 18.705 19.000 -0.192 0.000 1.029 140 A HN -0.013 nan 8.150 nan 0.000 0.495 141 P HA 0.626 nan 4.420 nan 0.000 0.280 141 P C -1.213 175.736 177.300 -0.585 0.000 1.272 141 P CA -0.235 62.629 63.100 -0.392 0.000 0.819 141 P CB 0.705 32.324 31.700 -0.134 0.000 1.122 142 F N -0.769 119.180 119.950 -0.001 0.000 2.546 142 F HA 0.275 4.785 4.527 -0.028 0.000 0.320 142 F C 1.479 177.278 175.800 -0.002 0.000 1.076 142 F CA -0.446 57.548 58.000 -0.010 0.000 0.928 142 F CB 1.269 40.266 39.000 -0.005 0.000 1.189 142 F HN 0.170 nan 8.300 nan 0.000 0.465 143 D N 1.300 121.806 120.400 0.177 0.000 2.234 143 D HA 0.145 4.748 4.640 -0.062 0.000 0.205 143 D C 0.287 176.644 176.300 0.094 0.000 0.962 143 D CA 0.877 54.935 54.000 0.097 0.000 0.855 143 D CB 0.392 41.228 40.800 0.059 0.000 0.951 143 D HN 0.408 nan 8.370 nan 0.000 0.500 144 A N 0.464 123.353 122.820 0.114 0.000 2.459 144 A HA 0.623 4.906 4.320 -0.062 0.000 0.296 144 A C -1.119 176.464 177.584 -0.001 0.000 1.039 144 A CA -0.565 51.500 52.037 0.047 0.000 0.698 144 A CB 1.411 20.421 19.000 0.016 0.000 1.261 144 A HN 0.008 nan 8.150 nan 0.000 0.405 145 I N 2.846 123.395 120.570 -0.035 0.000 2.498 145 I HA 0.533 4.666 4.170 -0.062 0.000 0.290 145 I C -0.784 175.269 176.117 -0.106 0.000 1.032 145 I CA -0.506 60.726 61.300 -0.114 0.000 1.073 145 I CB 1.986 39.923 38.000 -0.105 0.000 1.251 145 I HN 0.694 nan 8.210 nan 0.000 0.426 146 I N 6.901 127.393 120.570 -0.131 0.000 2.498 146 I HA 0.566 4.700 4.170 -0.062 0.000 0.290 146 I C -1.443 174.586 176.117 -0.147 0.000 1.032 146 I CA -0.637 60.588 61.300 -0.125 0.000 1.073 146 I CB 1.823 39.761 38.000 -0.104 0.000 1.251 146 I HN 0.228 nan 8.210 nan 0.000 0.426 147 V N 5.549 125.355 119.914 -0.181 0.000 2.448 147 V HA 0.336 4.419 4.120 -0.062 0.000 0.295 147 V C 0.717 176.649 176.094 -0.268 0.000 1.025 147 V CA -0.340 61.831 62.300 -0.215 0.000 0.859 147 V CB 1.516 33.183 31.823 -0.260 0.000 0.988 147 V HN 0.828 nan 8.190 nan 0.000 0.431 148 T N 0.298 114.736 114.554 -0.193 0.000 3.214 148 T HA 0.691 5.004 4.350 -0.062 0.000 0.264 148 T C 0.124 174.774 174.700 -0.084 0.000 1.012 148 T CA 0.339 62.352 62.100 -0.145 0.000 0.901 148 T CB 0.318 69.205 68.868 0.031 0.000 1.070 148 T HN 0.942 nan 8.240 nan 0.000 0.561 149 A N 0.564 123.261 122.820 -0.204 0.000 2.556 149 A HA 0.914 5.197 4.320 -0.062 0.000 0.294 149 A C -0.746 176.708 177.584 -0.217 0.000 1.091 149 A CA -0.895 51.092 52.037 -0.083 0.000 0.704 149 A CB 1.272 20.273 19.000 0.002 0.000 1.300 149 A HN 0.716 nan 8.150 nan 0.000 0.406 150 A N 2.525 125.290 122.820 -0.091 0.000 2.253 150 A HA 0.767 5.050 4.320 -0.062 0.000 0.316 150 A C -2.656 174.896 177.584 -0.053 0.000 1.327 150 A CA -1.595 50.374 52.037 -0.114 0.000 0.917 150 A CB 0.129 19.120 19.000 -0.015 0.000 1.162 150 A HN 0.519 nan 8.150 nan 0.000 0.535 151 P HA 0.308 nan 4.420 nan 0.000 0.281 151 P C -2.319 175.003 177.300 0.037 0.000 1.264 151 P CA -1.658 61.414 63.100 -0.047 0.000 0.824 151 P CB 1.210 32.636 31.700 -0.457 0.000 1.092 152 P HA 0.047 nan 4.420 nan 0.000 0.227 152 P C -0.047 177.319 177.300 0.109 0.000 1.161 152 P CA 1.346 64.524 63.100 0.131 0.000 0.788 152 P CB 0.471 32.265 31.700 0.156 0.000 0.822 153 E N -0.974 119.301 120.200 0.125 0.000 2.433 153 E HA 0.471 4.784 4.350 -0.062 0.000 0.273 153 E C -0.479 176.098 176.600 -0.038 0.000 0.950 153 E CA -0.854 55.591 56.400 0.075 0.000 0.796 153 E CB 1.103 30.891 29.700 0.146 0.000 1.330 153 E HN -0.126 nan 8.360 nan 0.000 0.455 154 I N 2.804 123.340 120.570 -0.055 0.000 2.379 154 I HA 0.207 4.340 4.170 -0.062 0.000 0.290 154 I C -2.041 173.997 176.117 -0.133 0.000 1.063 154 I CA -1.718 59.501 61.300 -0.134 0.000 1.351 154 I CB 0.328 38.263 38.000 -0.109 0.000 1.410 154 I HN 0.145 nan 8.210 nan 0.000 0.505 155 P HA 0.042 nan 4.420 nan 0.000 0.264 155 P C 0.704 177.970 177.300 -0.057 0.000 1.193 155 P CA 0.076 63.092 63.100 -0.139 0.000 0.763 155 P CB 0.622 32.102 31.700 -0.368 0.000 0.810 156 T N 2.264 116.834 114.554 0.027 0.000 2.746 156 T HA -0.191 4.123 4.350 -0.062 0.000 0.267 156 T C 1.787 176.466 174.700 -0.035 0.000 1.039 156 T CA 1.864 63.945 62.100 -0.032 0.000 1.142 156 T CB -0.494 68.376 68.868 0.003 0.000 0.866 156 T HN 0.458 nan 8.240 nan 0.000 0.444 157 A N 1.132 123.968 122.820 0.028 0.000 2.024 157 A HA 0.029 4.312 4.320 -0.062 0.000 0.220 157 A C 2.148 179.755 177.584 0.039 0.000 1.164 157 A CA 1.092 53.159 52.037 0.050 0.000 0.643 157 A CB -0.735 18.319 19.000 0.090 0.000 0.806 157 A HN 0.526 nan 8.150 nan 0.000 0.451 158 L N -1.520 119.693 121.223 -0.016 0.000 2.492 158 L HA 0.022 4.325 4.340 -0.062 0.000 0.223 158 L C 2.456 179.310 176.870 -0.026 0.000 1.132 158 L CA 0.342 55.166 54.840 -0.026 0.000 0.850 158 L CB -0.337 41.663 42.059 -0.098 0.000 0.966 158 L HN 0.425 nan 8.230 nan 0.000 0.454 159 M N -1.143 118.393 119.600 -0.106 0.000 2.325 159 M HA -0.059 4.384 4.480 -0.062 0.000 0.265 159 M C 2.244 178.552 176.300 0.013 0.000 1.094 159 M CA 1.247 56.427 55.300 -0.199 0.000 1.161 159 M CB -0.363 31.783 32.600 -0.755 0.000 1.358 159 M HN 0.071 nan 8.290 nan 0.000 0.446 160 T N 0.865 115.417 114.554 -0.003 0.000 2.737 160 T HA -0.204 4.109 4.350 -0.062 0.000 0.269 160 T C 1.604 176.404 174.700 0.167 0.000 1.040 160 T CA 1.351 63.521 62.100 0.117 0.000 1.142 160 T CB -0.290 68.620 68.868 0.071 0.000 0.861 160 T HN 0.470 nan 8.240 nan 0.000 0.456 161 Q N 0.052 119.956 119.800 0.172 0.000 2.403 161 Q HA 0.244 4.547 4.340 -0.062 0.000 0.203 161 Q C 0.041 176.195 176.000 0.258 0.000 0.932 161 Q CA -0.093 55.842 55.803 0.221 0.000 0.945 161 Q CB -0.102 28.836 28.738 0.333 0.000 1.045 161 Q HN 0.496 nan 8.270 nan 0.000 0.511 162 L N 1.479 122.848 121.223 0.243 0.000 2.416 162 L HA 0.060 4.363 4.340 -0.062 0.000 0.272 162 L C 0.555 177.505 176.870 0.132 0.000 1.161 162 L CA -0.302 54.669 54.840 0.219 0.000 0.845 162 L CB 0.348 42.564 42.059 0.261 0.000 1.119 162 L HN 0.076 nan 8.230 nan 0.000 0.464 163 D N 1.630 122.077 120.400 0.078 0.000 2.384 163 D HA -0.014 4.589 4.640 -0.062 0.000 0.244 163 D C -0.050 176.250 176.300 -0.001 0.000 1.251 163 D CA -0.385 53.625 54.000 0.016 0.000 0.961 163 D CB 0.809 41.604 40.800 -0.008 0.000 1.116 163 D HN 0.391 nan 8.370 nan 0.000 0.484 164 E N -0.704 119.479 120.200 -0.029 0.000 2.529 164 E HA 0.263 4.576 4.350 -0.062 0.000 0.259 164 E C 0.873 177.451 176.600 -0.037 0.000 0.966 164 E CA 1.225 57.594 56.400 -0.051 0.000 0.937 164 E CB -0.092 29.578 29.700 -0.049 0.000 0.923 164 E HN 0.592 nan 8.360 nan 0.000 0.468 165 G N 2.817 111.587 108.800 -0.049 0.000 2.168 165 G HA2 -0.250 3.673 3.960 -0.062 0.000 0.263 165 G HA3 -0.250 3.673 3.960 -0.062 0.000 0.263 165 G C 0.598 175.496 174.900 -0.004 0.000 0.977 165 G CA 0.221 45.303 45.100 -0.029 0.000 0.659 165 G HN 0.886 nan 8.290 nan 0.000 0.533 166 G N -0.502 108.305 108.800 0.011 0.000 2.491 166 G HA2 0.518 4.441 3.960 -0.062 0.000 0.242 166 G HA3 0.518 4.441 3.960 -0.062 0.000 0.242 166 G C -0.038 174.895 174.900 0.057 0.000 1.266 166 G CA -0.243 44.887 45.100 0.051 0.000 0.844 166 G HN 0.722 nan 8.290 nan 0.000 0.571 167 I N 1.372 121.974 120.570 0.054 0.000 2.436 167 I HA 0.251 4.384 4.170 -0.062 0.000 0.289 167 I C -0.785 175.352 176.117 0.034 0.000 1.010 167 I CA -0.821 60.503 61.300 0.041 0.000 1.098 167 I CB 2.004 40.016 38.000 0.019 0.000 1.266 167 I HN 0.274 nan 8.210 nan 0.000 0.434 168 L N 8.498 129.741 121.223 0.033 0.000 2.296 168 L HA 0.666 4.969 4.340 -0.062 0.000 0.286 168 L C -1.012 175.840 176.870 -0.030 0.000 1.023 168 L CA -0.317 54.521 54.840 -0.004 0.000 0.812 168 L CB 1.639 43.699 42.059 0.002 0.000 1.223 168 L HN 0.329 nan 8.230 nan 0.000 0.421 169 V N 6.874 126.751 119.914 -0.062 0.000 2.531 169 V HA 0.650 4.733 4.120 -0.062 0.000 0.301 169 V C -0.439 175.579 176.094 -0.126 0.000 1.034 169 V CA -0.504 61.751 62.300 -0.075 0.000 0.865 169 V CB 1.550 33.335 31.823 -0.065 0.000 0.995 169 V HN 0.864 nan 8.190 nan 0.000 0.424 170 L N 3.907 125.045 121.223 -0.141 0.000 2.556 170 L HA 0.810 5.113 4.340 -0.062 0.000 0.257 170 L C -3.084 173.658 176.870 -0.213 0.000 0.955 170 L CA -1.840 52.867 54.840 -0.221 0.000 0.850 170 L CB 2.997 44.920 42.059 -0.227 0.000 1.398 170 L HN 0.371 nan 8.230 nan 0.000 0.412 171 P HA 0.320 nan 4.420 nan 0.000 0.280 171 P C -1.104 176.102 177.300 -0.157 0.000 1.244 171 P CA -0.243 62.708 63.100 -0.250 0.000 0.784 171 P CB 1.911 33.302 31.700 -0.515 0.000 0.913 172 V N 2.795 122.686 119.914 -0.039 0.000 2.638 172 V HA 0.861 4.944 4.120 -0.062 0.000 0.306 172 V C 0.516 176.645 176.094 0.058 0.000 1.052 172 V CA 0.121 62.417 62.300 -0.008 0.000 0.885 172 V CB 1.243 33.072 31.823 0.009 0.000 0.999 172 V HN 1.082 nan 8.190 nan 0.000 0.424 173 G N 4.037 112.871 108.800 0.056 0.000 2.334 173 G HA2 0.172 4.095 3.960 -0.062 0.000 0.315 173 G HA3 0.172 4.095 3.960 -0.062 0.000 0.315 173 G C -0.550 174.396 174.900 0.077 0.000 1.284 173 G CA 0.224 45.377 45.100 0.089 0.000 0.985 173 G HN 0.578 nan 8.290 nan 0.000 0.504 174 E N -1.508 118.743 120.200 0.085 0.000 3.635 174 E HA 0.329 4.643 4.350 -0.062 0.000 0.183 174 E C 2.502 179.129 176.600 0.045 0.000 1.263 174 E CA 0.700 57.140 56.400 0.067 0.000 1.427 174 E CB -0.124 29.620 29.700 0.073 0.000 1.724 174 E HN 0.646 nan 8.360 nan 0.000 0.520 175 E N 1.799 122.042 120.200 0.071 0.000 2.076 175 E HA -0.040 4.273 4.350 -0.062 0.000 0.190 175 E C 0.500 177.053 176.600 -0.078 0.000 0.979 175 E CA 0.991 57.408 56.400 0.029 0.000 0.807 175 E CB -0.372 29.398 29.700 0.116 0.000 0.761 175 E HN 0.223 nan 8.360 nan 0.000 0.454 176 H N 0.406 119.479 119.070 0.005 0.000 2.638 176 H HA 0.393 4.911 4.556 -0.063 0.000 0.303 176 H C -0.805 174.467 175.328 -0.093 0.000 1.034 176 H CA -0.450 55.574 56.048 -0.039 0.000 1.225 176 H CB 0.977 30.808 29.762 0.115 0.000 1.394 176 H HN 0.354 nan 8.280 nan 0.000 0.477 177 Q N 2.896 122.589 119.800 -0.180 0.000 2.256 177 Q HA 0.359 4.662 4.340 -0.062 0.000 0.257 177 Q C -1.089 174.648 176.000 -0.438 0.000 0.936 177 Q CA -0.614 55.100 55.803 -0.149 0.000 0.903 177 Q CB 1.910 30.628 28.738 -0.033 0.000 1.263 177 Q HN 0.509 nan 8.270 nan 0.000 0.440 178 Y N 0.661 121.009 120.300 0.079 0.000 2.477 178 Y HA 0.322 4.834 4.550 -0.064 0.000 0.347 178 Y C -0.575 175.348 175.900 0.038 0.000 0.981 178 Y CA -1.093 57.047 58.100 0.068 0.000 1.033 178 Y CB 1.314 39.808 38.460 0.057 0.000 1.245 178 Y HN 0.493 nan 8.280 nan 0.000 0.455 179 L N 4.654 125.997 121.223 0.201 0.000 2.410 179 L HA 0.301 4.604 4.340 -0.062 0.000 0.273 179 L C -0.688 176.232 176.870 0.083 0.000 1.144 179 L CA 0.041 54.940 54.840 0.098 0.000 0.863 179 L CB -0.169 41.951 42.059 0.102 0.000 1.140 179 L HN 0.508 nan 8.230 nan 0.000 0.463 180 K N 5.426 125.841 120.400 0.024 0.000 2.318 180 K HA 0.497 4.781 4.320 -0.062 0.000 0.249 180 K C -0.989 175.607 176.600 -0.006 0.000 0.942 180 K CA -0.948 55.348 56.287 0.016 0.000 0.808 180 K CB 2.611 35.117 32.500 0.010 0.000 1.189 180 K HN 0.519 nan 8.250 nan 0.000 0.428 181 R N 1.708 122.211 120.500 0.004 0.000 2.437 181 R HA 0.403 4.706 4.340 -0.062 0.000 0.310 181 R C -1.360 174.952 176.300 0.019 0.000 0.955 181 R CA -0.524 55.578 56.100 0.004 0.000 0.851 181 R CB 1.259 31.563 30.300 0.007 0.000 1.161 181 R HN 0.341 nan 8.270 nan 0.000 0.446 182 V N 4.935 124.867 119.914 0.030 0.000 2.448 182 V HA 0.507 4.590 4.120 -0.062 0.000 0.295 182 V C -0.266 175.890 176.094 0.103 0.000 1.025 182 V CA -0.840 61.504 62.300 0.074 0.000 0.859 182 V CB 1.555 33.422 31.823 0.072 0.000 0.988 182 V HN 0.739 nan 8.190 nan 0.000 0.431 183 R N 3.476 124.042 120.500 0.110 0.000 2.437 183 R HA 0.554 4.857 4.340 -0.062 0.000 0.310 183 R C -0.318 176.004 176.300 0.036 0.000 0.955 183 R CA -0.764 55.377 56.100 0.068 0.000 0.851 183 R CB 1.433 31.748 30.300 0.024 0.000 1.161 183 R HN 0.774 nan 8.270 nan 0.000 0.446 184 R N 2.946 123.429 120.500 -0.029 0.000 2.265 184 R HA 0.207 4.511 4.340 -0.062 0.000 0.314 184 R C -0.822 175.326 176.300 -0.253 0.000 1.053 184 R CA -0.461 55.450 56.100 -0.315 0.000 0.931 184 R CB 0.626 30.764 30.300 -0.271 0.000 1.024 184 R HN 0.403 nan 8.270 nan 0.000 0.457 185 R N 4.027 124.339 120.500 -0.313 0.000 2.576 185 R HA 0.288 4.591 4.340 -0.062 0.000 0.283 185 R C 0.076 176.262 176.300 -0.191 0.000 1.493 185 R CA 0.543 56.533 56.100 -0.184 0.000 1.170 185 R CB 0.703 30.934 30.300 -0.115 0.000 1.189 185 R HN 0.887 nan 8.270 nan 0.000 0.542 186 G N 2.392 111.092 108.800 -0.167 0.000 2.596 186 G HA2 -0.388 3.535 3.960 -0.062 0.000 0.304 186 G HA3 -0.388 3.535 3.960 -0.062 0.000 0.304 186 G C 0.777 175.580 174.900 -0.162 0.000 1.189 186 G CA 0.200 45.222 45.100 -0.130 0.000 0.986 186 G HN 0.937 nan 8.290 nan 0.000 0.548 187 G N 1.383 110.116 108.800 -0.113 0.000 3.181 187 G HA2 0.477 4.400 3.960 -0.062 0.000 0.219 187 G HA3 0.477 4.400 3.960 -0.062 0.000 0.219 187 G C 0.489 175.334 174.900 -0.092 0.000 1.182 187 G CA 1.390 46.438 45.100 -0.086 0.000 0.791 187 G HN 1.159 nan 8.290 nan 0.000 0.537 188 E N -0.638 119.453 120.200 -0.181 0.000 2.369 188 E HA 0.652 4.965 4.350 -0.062 0.000 0.270 188 E C -1.706 174.707 176.600 -0.312 0.000 0.909 188 E CA -1.165 55.168 56.400 -0.112 0.000 0.775 188 E CB 1.460 31.139 29.700 -0.034 0.000 1.270 188 E HN -0.040 nan 8.360 nan 0.000 0.445 189 F N 0.867 120.819 119.950 0.003 0.000 2.495 189 F HA 0.505 4.993 4.527 -0.064 0.000 0.327 189 F C -0.180 175.619 175.800 -0.001 0.000 1.103 189 F CA -0.924 57.078 58.000 0.002 0.000 0.949 189 F CB 1.631 40.633 39.000 0.003 0.000 1.142 189 F HN 0.301 nan 8.300 nan 0.000 0.457 190 I N 4.509 125.169 120.570 0.150 0.000 2.389 190 I HA 0.398 4.531 4.170 -0.062 0.000 0.288 190 I C -0.745 175.420 176.117 0.080 0.000 0.999 190 I CA -0.398 60.952 61.300 0.083 0.000 1.129 190 I CB 1.513 39.534 38.000 0.036 0.000 1.288 190 I HN 0.415 nan 8.210 nan 0.000 0.444 191 I N 5.528 126.133 120.570 0.059 0.000 2.355 191 I HA 0.336 4.469 4.170 -0.062 0.000 0.288 191 I C -0.754 175.374 176.117 0.018 0.000 0.999 191 I CA -0.473 60.850 61.300 0.039 0.000 1.163 191 I CB 1.113 39.130 38.000 0.027 0.000 1.316 191 I HN 0.457 nan 8.210 nan 0.000 0.454 192 D N 4.326 124.735 120.400 0.014 0.000 2.252 192 D HA 0.365 4.968 4.640 -0.062 0.000 0.245 192 D C -0.394 175.907 176.300 0.002 0.000 1.009 192 D CA -0.289 53.714 54.000 0.005 0.000 0.870 192 D CB 2.414 43.219 40.800 0.008 0.000 1.251 192 D HN 0.318 nan 8.370 nan 0.000 0.460 193 T N 0.880 115.427 114.554 -0.013 0.000 2.799 193 T HA 0.320 4.633 4.350 -0.062 0.000 0.286 193 T C 1.291 176.000 174.700 0.014 0.000 0.973 193 T CA -0.497 61.596 62.100 -0.013 0.000 1.035 193 T CB 1.715 70.526 68.868 -0.095 0.000 0.932 193 T HN 0.043 nan 8.240 nan 0.000 0.469 194 V N 2.243 122.193 119.914 0.059 0.000 2.784 194 V HA 0.284 4.367 4.120 -0.062 0.000 0.231 194 V C 0.644 176.808 176.094 0.117 0.000 1.128 194 V CA 0.498 62.843 62.300 0.074 0.000 1.178 194 V CB -0.054 31.812 31.823 0.071 0.000 0.943 194 V HN 0.984 nan 8.190 nan 0.000 0.500 195 E N -0.360 119.950 120.200 0.184 0.000 2.437 195 E HA 0.672 4.986 4.350 -0.062 0.000 0.280 195 E C -0.981 175.814 176.600 0.325 0.000 1.044 195 E CA -0.663 55.877 56.400 0.233 0.000 0.826 195 E CB 1.897 31.708 29.700 0.184 0.000 1.358 195 E HN 0.236 nan 8.360 nan 0.000 0.459 196 A N 0.748 123.727 122.820 0.264 0.000 2.425 196 A HA 0.587 4.870 4.320 -0.062 0.000 0.249 196 A C 0.311 177.905 177.584 0.016 0.000 1.084 196 A CA 0.139 52.187 52.037 0.019 0.000 0.781 196 A CB 0.257 19.236 19.000 -0.035 0.000 1.019 196 A HN 0.986 nan 8.150 nan 0.000 0.490 197 V N -0.545 119.341 119.914 -0.046 0.000 3.181 197 V HA 0.983 5.066 4.120 -0.062 0.000 0.307 197 V C -0.822 175.278 176.094 0.010 0.000 1.310 197 V CA -1.158 61.175 62.300 0.056 0.000 1.067 197 V CB 1.981 33.978 31.823 0.291 0.000 1.081 197 V HN 1.073 nan 8.190 nan 0.000 0.453 198 R N 0.403 120.901 120.500 -0.003 0.000 2.605 198 R HA 0.694 4.997 4.340 -0.062 0.000 0.291 198 R C -2.291 173.944 176.300 -0.109 0.000 1.226 198 R CA -0.580 55.504 56.100 -0.028 0.000 0.981 198 R CB 0.716 30.962 30.300 -0.090 0.000 1.215 198 R HN 0.786 nan 8.270 nan 0.000 0.428 199 F N 2.762 122.687 119.950 -0.042 0.000 2.575 199 F HA 0.519 5.000 4.527 -0.077 0.000 0.330 199 F C 0.561 176.348 175.800 -0.022 0.000 1.056 199 F CA -0.991 56.991 58.000 -0.030 0.000 0.964 199 F CB 1.827 40.809 39.000 -0.030 0.000 1.258 199 F HN 0.274 nan 8.300 nan 0.000 0.484 200 V N 0.849 120.873 119.914 0.183 0.000 2.999 200 V HA 0.269 4.352 4.120 -0.062 0.000 0.307 200 V C -2.416 173.759 176.094 0.135 0.000 1.084 200 V CA -1.530 60.842 62.300 0.121 0.000 1.155 200 V CB -0.223 31.654 31.823 0.090 0.000 0.975 200 V HN 0.472 nan 8.190 nan 0.000 0.490 201 P HA 0.207 nan 4.420 nan 0.000 0.272 201 P C -0.592 176.771 177.300 0.105 0.000 1.223 201 P CA -0.396 62.765 63.100 0.101 0.000 0.784 201 P CB 0.831 32.593 31.700 0.103 0.000 0.923 202 L N 3.950 125.235 121.223 0.103 0.000 2.295 202 L HA 0.160 4.463 4.340 -0.062 0.000 0.288 202 L C -0.528 176.554 176.870 0.354 0.000 1.079 202 L CA -0.288 54.624 54.840 0.120 0.000 0.830 202 L CB 0.161 42.162 42.059 -0.097 0.000 1.200 202 L HN 0.040 nan 8.230 nan 0.000 0.438 203 V N 5.555 125.632 119.914 0.271 0.000 2.461 203 V HA 0.246 4.329 4.120 -0.062 0.000 0.275 203 V C 0.492 176.728 176.094 0.236 0.000 1.047 203 V CA -0.665 61.768 62.300 0.222 0.000 0.955 203 V CB 0.976 32.870 31.823 0.118 0.000 0.988 203 V HN 0.689 nan 8.190 nan 0.000 0.471 204 K N 3.211 123.627 120.400 0.026 0.000 2.185 204 K HA 0.538 4.821 4.320 -0.062 0.000 0.271 204 K C 1.068 177.576 176.600 -0.154 0.000 1.013 204 K CA 0.736 56.840 56.287 -0.306 0.000 0.943 204 K CB 0.842 32.858 32.500 -0.806 0.000 0.998 204 K HN 0.959 nan 8.250 nan 0.000 0.468 205 G N 1.140 109.860 108.800 -0.133 0.000 2.565 205 G HA2 -0.414 3.509 3.960 -0.062 0.000 0.295 205 G HA3 -0.414 3.509 3.960 -0.062 0.000 0.295 205 G C -0.051 174.820 174.900 -0.049 0.000 1.165 205 G CA 0.318 45.362 45.100 -0.092 0.000 0.977 205 G HN 0.961 nan 8.290 nan 0.000 0.546 206 E N 1.216 121.389 120.200 -0.043 0.000 2.900 206 E HA 0.360 4.674 4.350 -0.062 0.000 0.259 206 E C 0.903 177.500 176.600 -0.004 0.000 0.918 206 E CA 1.042 57.428 56.400 -0.024 0.000 0.960 206 E CB -0.367 29.324 29.700 -0.015 0.000 0.908 206 E HN 1.043 nan 8.360 nan 0.000 0.511 207 L N 1.190 122.409 121.223 -0.007 0.000 2.349 207 L HA 0.596 4.899 4.340 -0.062 0.000 0.275 207 L C 0.977 177.918 176.870 0.117 0.000 1.115 207 L CA -0.429 54.427 54.840 0.027 0.000 0.820 207 L CB 1.041 43.046 42.059 -0.090 0.000 1.135 207 L HN 0.830 nan 8.230 nan 0.000 0.445 208 A N 0.000 122.919 122.820 0.164 0.000 2.254 208 A HA 0.000 4.283 4.320 -0.062 0.000 0.244 208 A CA 0.000 52.110 52.037 0.121 0.000 0.836 208 A CB 0.000 19.054 19.000 0.090 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486