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 1vqm_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.653 176.600 0.088 0.000 0.988 1 K CA 0.000 56.339 56.287 0.087 0.000 0.838 1 K CB 0.000 32.600 32.500 0.168 0.000 1.064 2 P HA 0.234 nan 4.420 nan 0.000 0.271 2 P C 0.419 177.765 177.300 0.077 0.000 1.216 2 P CA -0.314 62.812 63.100 0.043 0.000 0.776 2 P CB 0.737 32.442 31.700 0.007 0.000 0.881 3 A N 1.854 124.720 122.820 0.077 0.000 2.066 3 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 3 A C 2.054 179.678 177.584 0.066 0.000 1.157 3 A CA 1.422 53.527 52.037 0.113 0.000 0.670 3 A CB -1.302 17.746 19.000 0.081 0.000 0.804 3 A HN 0.626 nan 8.150 nan 0.000 0.453 4 S N -0.287 115.421 115.700 0.013 0.000 2.440 4 S HA -0.214 4.256 4.470 -0.000 0.000 0.240 4 S C 1.765 176.315 174.600 -0.084 0.000 1.014 4 S CA 1.762 59.948 58.200 -0.023 0.000 0.980 4 S CB -0.648 62.534 63.200 -0.030 0.000 0.775 4 S HN 0.559 nan 8.310 nan 0.000 0.499 5 M N -0.646 118.860 119.600 -0.157 0.000 2.419 5 M HA 0.137 4.617 4.480 -0.000 0.000 0.264 5 M C 0.757 176.695 176.300 -0.603 0.000 1.082 5 M CA 1.169 56.205 55.300 -0.440 0.000 1.119 5 M CB -0.028 32.159 32.600 -0.689 0.000 1.398 5 M HN 0.433 nan 8.290 nan 0.000 0.453 6 Y N -1.654 118.648 120.300 0.002 0.000 2.610 6 Y HA 0.206 4.756 4.550 -0.000 0.000 0.254 6 Y C 1.907 177.814 175.900 0.012 0.000 1.110 6 Y CA -0.563 57.542 58.100 0.008 0.000 1.238 6 Y CB 0.015 38.486 38.460 0.018 0.000 1.322 6 Y HN 0.101 nan 8.280 nan 0.000 0.547 7 R N 0.344 120.920 120.500 0.127 0.000 2.189 7 R HA -0.026 4.313 4.340 -0.000 0.000 0.223 7 R C -0.711 175.625 176.300 0.060 0.000 1.092 7 R CA 1.080 57.231 56.100 0.085 0.000 0.989 7 R CB -0.330 30.003 30.300 0.055 0.000 0.876 7 R HN 0.087 nan 8.270 nan 0.000 0.457 8 D N 1.223 121.651 120.400 0.046 0.000 2.294 8 D HA 0.255 4.895 4.640 -0.000 0.000 0.250 8 D C 0.005 176.331 176.300 0.043 0.000 1.058 8 D CA -0.491 53.529 54.000 0.032 0.000 0.950 8 D CB 1.542 42.349 40.800 0.012 0.000 1.158 8 D HN 0.064 nan 8.370 nan 0.000 0.453 9 I N 1.629 122.220 120.570 0.035 0.000 2.243 9 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 9 I C -0.012 176.122 176.117 0.029 0.000 1.140 9 I CA -0.175 61.149 61.300 0.040 0.000 1.289 9 I CB -0.141 37.881 38.000 0.037 0.000 1.498 9 I HN 0.229 nan 8.210 nan 0.000 0.561 10 D N 2.684 123.100 120.400 0.026 0.000 2.571 10 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 10 D C -0.008 176.300 176.300 0.013 0.000 1.267 10 D CA -0.320 53.688 54.000 0.013 0.000 0.823 10 D CB 0.447 41.247 40.800 0.000 0.000 1.056 10 D HN 0.189 nan 8.370 nan 0.000 0.494 11 K N 0.311 120.727 120.400 0.026 0.000 2.508 11 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 11 K C -2.806 173.818 176.600 0.041 0.000 0.949 11 K CA -1.908 54.392 56.287 0.022 0.000 0.834 11 K CB 1.922 34.429 32.500 0.013 0.000 1.365 11 K HN -0.153 nan 8.250 nan 0.000 0.437 12 P HA -0.019 nan 4.420 nan 0.000 0.269 12 P C -1.116 176.248 177.300 0.107 0.000 1.217 12 P CA -0.269 62.870 63.100 0.065 0.000 0.783 12 P CB 0.372 32.111 31.700 0.065 0.000 0.898 13 A N 1.828 124.716 122.820 0.114 0.000 2.451 13 A HA 0.161 4.481 4.320 -0.000 0.000 0.266 13 A C -0.895 176.824 177.584 0.226 0.000 1.119 13 A CA 0.168 52.289 52.037 0.139 0.000 0.786 13 A CB -0.860 18.197 19.000 0.096 0.000 1.061 13 A HN 0.520 nan 8.150 nan 0.000 0.503 14 Y N 3.572 123.915 120.300 0.072 0.000 2.842 14 Y HA 0.391 4.941 4.550 -0.000 0.000 0.334 14 Y C 1.142 177.092 175.900 0.084 0.000 1.019 14 Y CA -0.166 57.987 58.100 0.088 0.000 1.258 14 Y CB 1.044 39.561 38.460 0.094 0.000 1.106 14 Y HN 0.732 nan 8.280 nan 0.000 0.545 15 T N -0.551 113.998 114.554 -0.009 0.000 3.009 15 T HA 0.257 4.607 4.350 -0.000 0.000 0.267 15 T C 0.361 175.008 174.700 -0.088 0.000 0.942 15 T CA -0.341 61.729 62.100 -0.051 0.000 0.883 15 T CB 0.076 68.950 68.868 0.009 0.000 1.192 15 T HN 0.207 nan 8.240 nan 0.000 0.524 16 R N 2.995 123.458 120.500 -0.062 0.000 2.413 16 R HA 0.271 4.611 4.340 -0.000 0.000 0.333 16 R C 1.069 177.312 176.300 -0.095 0.000 1.074 16 R CA -0.221 55.870 56.100 -0.013 0.000 0.982 16 R CB -0.128 30.301 30.300 0.215 0.000 0.981 16 R HN 0.391 nan 8.270 nan 0.000 0.452 17 R N 2.079 122.505 120.500 -0.123 0.000 2.193 17 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 17 R C 1.326 177.516 176.300 -0.182 0.000 1.110 17 R CA 0.948 56.968 56.100 -0.132 0.000 0.988 17 R CB 0.201 30.440 30.300 -0.103 0.000 0.871 17 R HN 0.618 nan 8.270 nan 0.000 0.458 18 E N -0.198 119.814 120.200 -0.313 0.000 2.347 18 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 18 E C 0.570 176.808 176.600 -0.604 0.000 1.008 18 E CA 1.038 57.135 56.400 -0.506 0.000 0.852 18 E CB -0.138 29.132 29.700 -0.718 0.000 0.783 18 E HN 0.511 nan 8.360 nan 0.000 0.505 19 Y N 0.301 120.574 120.300 -0.046 0.000 2.588 19 Y HA 0.428 4.978 4.550 -0.000 0.000 0.247 19 Y C 0.659 176.543 175.900 -0.028 0.000 1.157 19 Y CA -0.476 57.608 58.100 -0.027 0.000 1.215 19 Y CB 0.929 39.382 38.460 -0.012 0.000 1.245 19 Y HN -0.148 nan 8.280 nan 0.000 0.534 20 I N 1.091 121.670 120.570 0.016 0.000 2.499 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 20 I C -0.380 175.730 176.117 -0.013 0.000 1.048 20 I CA -0.751 60.543 61.300 -0.010 0.000 1.062 20 I CB 2.159 40.045 38.000 -0.190 0.000 1.238 20 I HN -0.032 nan 8.210 nan 0.000 0.426 21 T N 0.730 115.302 114.554 0.030 0.000 2.924 21 T HA 0.704 5.054 4.350 -0.000 0.000 0.291 21 T C 0.635 175.353 174.700 0.030 0.000 1.045 21 T CA -0.077 62.033 62.100 0.017 0.000 1.015 21 T CB 1.898 70.779 68.868 0.022 0.000 1.103 21 T HN 1.101 nan 8.240 nan 0.000 0.496 22 G N 1.277 110.086 108.800 0.016 0.000 2.137 22 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.237 22 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.237 22 G C 0.036 174.943 174.900 0.011 0.000 1.002 22 G CA -0.091 45.021 45.100 0.020 0.000 0.702 22 G HN 1.019 nan 8.290 nan 0.000 0.515 23 I N 1.673 122.238 120.570 -0.007 0.000 2.505 23 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 23 I C -1.224 174.871 176.117 -0.037 0.000 1.104 23 I CA -1.665 59.619 61.300 -0.027 0.000 1.387 23 I CB 0.377 38.348 38.000 -0.048 0.000 1.404 23 I HN -0.060 nan 8.210 nan 0.000 0.528 24 P HA 0.078 nan 4.420 nan 0.000 0.267 24 P C 0.314 177.568 177.300 -0.076 0.000 1.200 24 P CA -0.216 62.861 63.100 -0.038 0.000 0.772 24 P CB 0.474 32.162 31.700 -0.020 0.000 0.855 25 G N 0.978 109.761 108.800 -0.029 0.000 2.527 25 G HA2 0.268 4.228 3.960 -0.000 0.000 0.248 25 G HA3 0.268 4.228 3.960 -0.000 0.000 0.248 25 G C -0.027 174.851 174.900 -0.038 0.000 1.231 25 G CA -0.288 44.797 45.100 -0.025 0.000 0.838 25 G HN 0.518 nan 8.290 nan 0.000 0.570 26 S N -0.515 115.169 115.700 -0.026 0.000 2.564 26 S HA 0.148 4.618 4.470 -0.000 0.000 0.278 26 S C 1.254 175.995 174.600 0.235 0.000 1.333 26 S CA -0.353 57.885 58.200 0.063 0.000 1.048 26 S CB 0.692 63.928 63.200 0.058 0.000 0.900 26 S HN 0.540 nan 8.310 nan 0.000 0.505 27 K N 2.996 123.657 120.400 0.436 0.000 2.404 27 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 27 K C -0.202 176.439 176.600 0.068 0.000 1.023 27 K CA 0.148 56.528 56.287 0.155 0.000 1.094 27 K CB 0.042 32.534 32.500 -0.012 0.000 0.841 27 K HN 0.612 nan 8.250 nan 0.000 0.523 28 I N 1.351 121.967 120.570 0.078 0.000 2.436 28 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 28 I C 1.266 177.397 176.117 0.024 0.000 1.083 28 I CA -0.296 60.998 61.300 -0.009 0.000 1.372 28 I CB 1.352 39.297 38.000 -0.092 0.000 1.408 28 I HN 0.091 nan 8.210 nan 0.000 0.516 29 A N 5.982 128.806 122.820 0.006 0.000 1.930 29 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 29 A C 0.751 178.370 177.584 0.058 0.000 1.176 29 A CA 1.038 53.097 52.037 0.036 0.000 0.632 29 A CB 0.065 19.080 19.000 0.026 0.000 0.819 29 A HN 0.796 nan 8.150 nan 0.000 0.445 30 Q N -3.154 116.661 119.800 0.026 0.000 2.435 30 Q HA 0.519 4.859 4.340 -0.000 0.000 0.282 30 Q C -0.873 175.121 176.000 -0.011 0.000 1.020 30 Q CA -0.505 55.342 55.803 0.073 0.000 0.820 30 Q CB 1.503 30.282 28.738 0.067 0.000 1.436 30 Q HN 0.443 nan 8.270 nan 0.000 0.395 31 H N -0.449 118.626 119.070 0.008 0.000 2.885 31 H HA 0.287 4.843 4.556 -0.000 0.000 0.260 31 H C -0.621 174.741 175.328 0.056 0.000 0.985 31 H CA 0.247 56.271 56.048 -0.040 0.000 1.210 31 H CB 0.972 30.648 29.762 -0.143 0.000 1.466 31 H HN 0.122 nan 8.280 nan 0.000 0.493 32 K N 1.099 121.610 120.400 0.185 0.000 2.450 32 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 32 K C -0.992 175.676 176.600 0.114 0.000 0.953 32 K CA -0.283 56.095 56.287 0.152 0.000 0.844 32 K CB 2.318 34.899 32.500 0.135 0.000 1.103 32 K HN -0.011 nan 8.250 nan 0.000 0.429 33 M N 0.457 120.131 119.600 0.123 0.000 2.852 33 M HA 0.517 4.997 4.480 -0.000 0.000 0.301 33 M C 0.663 176.968 176.300 0.007 0.000 1.229 33 M CA -0.051 55.309 55.300 0.100 0.000 0.832 33 M CB 1.899 34.602 32.600 0.172 0.000 1.726 33 M HN 0.833 nan 8.290 nan 0.000 0.497 34 G N 0.718 109.444 108.800 -0.123 0.000 2.525 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 34 G C -0.711 173.991 174.900 -0.330 0.000 1.238 34 G CA -0.542 44.182 45.100 -0.627 0.000 0.926 34 G HN 0.704 nan 8.290 nan 0.000 0.574 35 R N 1.308 121.616 120.500 -0.320 0.000 2.419 35 R HA 0.250 4.590 4.340 -0.000 0.000 0.305 35 R C 1.485 177.752 176.300 -0.056 0.000 1.242 35 R CA 0.384 56.408 56.100 -0.126 0.000 1.105 35 R CB 0.285 30.548 30.300 -0.063 0.000 1.116 35 R HN 0.654 nan 8.270 nan 0.000 0.523 36 K N 1.002 121.379 120.400 -0.038 0.000 2.525 36 K HA -0.068 4.252 4.320 -0.000 0.000 0.192 36 K C 0.758 177.358 176.600 0.001 0.000 1.029 36 K CA 0.666 56.949 56.287 -0.007 0.000 1.029 36 K CB 0.372 32.880 32.500 0.013 0.000 0.814 36 K HN 0.444 nan 8.250 nan 0.000 0.503 37 Q N 0.937 120.735 119.800 -0.003 0.000 2.354 37 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 37 Q C 0.320 176.321 176.000 0.003 0.000 0.933 37 Q CA 0.426 56.229 55.803 -0.001 0.000 0.901 37 Q CB 0.334 29.069 28.738 -0.005 0.000 1.007 37 Q HN 0.238 nan 8.270 nan 0.000 0.495 38 K N 1.207 121.616 120.400 0.015 0.000 2.098 38 K HA 0.090 4.410 4.320 -0.000 0.000 0.257 38 K C -0.855 175.766 176.600 0.035 0.000 0.999 38 K CA -0.456 55.850 56.287 0.032 0.000 0.924 38 K CB 0.903 33.448 32.500 0.075 0.000 1.028 38 K HN -0.138 nan 8.250 nan 0.000 0.466 39 D N 1.805 122.219 120.400 0.025 0.000 2.210 39 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 39 D C 0.618 176.917 176.300 -0.001 0.000 1.078 39 D CA -0.078 53.916 54.000 -0.010 0.000 0.875 39 D CB 1.832 42.622 40.800 -0.017 0.000 1.175 39 D HN 0.684 nan 8.370 nan 0.000 0.440 40 A N 2.693 125.394 122.820 -0.198 0.000 2.076 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 40 A C 1.418 178.931 177.584 -0.118 0.000 1.160 40 A CA 1.301 53.026 52.037 -0.520 0.000 0.653 40 A CB -0.154 18.066 19.000 -1.301 0.000 0.801 40 A HN 0.524 nan 8.150 nan 0.000 0.455 41 D N 0.437 120.820 120.400 -0.029 0.000 2.264 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 41 D C 0.250 176.594 176.300 0.075 0.000 0.966 41 D CA 0.907 54.933 54.000 0.044 0.000 0.864 41 D CB -0.326 40.485 40.800 0.017 0.000 0.933 41 D HN 0.431 nan 8.370 nan 0.000 0.499 42 D N -0.066 120.371 120.400 0.062 0.000 2.332 42 D HA -0.019 4.621 4.640 -0.000 0.000 0.244 42 D C -0.267 175.912 176.300 -0.202 0.000 1.136 42 D CA 0.322 54.275 54.000 -0.077 0.000 0.884 42 D CB -0.044 40.649 40.800 -0.179 0.000 0.906 42 D HN 0.283 nan 8.370 nan 0.000 0.520 43 Y N -0.683 119.650 120.300 0.055 0.000 2.462 43 Y HA 0.280 4.830 4.550 -0.000 0.000 0.346 43 Y C -1.590 174.373 175.900 0.106 0.000 0.976 43 Y CA -2.180 55.980 58.100 0.099 0.000 1.044 43 Y CB 1.726 40.290 38.460 0.173 0.000 1.230 43 Y HN -0.238 nan 8.280 nan 0.000 0.455 44 P HA 0.021 nan 4.420 nan 0.000 0.231 44 P C -0.619 176.775 177.300 0.157 0.000 1.168 44 P CA 0.807 63.997 63.100 0.151 0.000 0.779 44 P CB 0.574 32.334 31.700 0.100 0.000 0.844 45 V N 0.398 120.432 119.914 0.201 0.000 2.540 45 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 45 V C -0.409 175.760 176.094 0.125 0.000 1.035 45 V CA -0.581 61.800 62.300 0.135 0.000 0.873 45 V CB 2.093 33.970 31.823 0.091 0.000 0.992 45 V HN -0.098 nan 8.190 nan 0.000 0.428 46 Q N 4.870 124.705 119.800 0.058 0.000 2.337 46 Q HA 0.631 4.971 4.340 -0.000 0.000 0.264 46 Q C -1.786 174.173 176.000 -0.069 0.000 1.007 46 Q CA -0.408 55.354 55.803 -0.068 0.000 0.727 46 Q CB 1.603 30.350 28.738 0.016 0.000 1.256 46 Q HN 0.783 nan 8.270 nan 0.000 0.467 47 I N 2.363 122.880 120.570 -0.089 0.000 2.406 47 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 47 I C -0.374 175.873 176.117 0.217 0.000 0.999 47 I CA -0.651 60.682 61.300 0.056 0.000 1.124 47 I CB 2.176 40.205 38.000 0.048 0.000 1.289 47 I HN 0.492 nan 8.210 nan 0.000 0.441 48 S N 5.690 121.496 115.700 0.177 0.000 2.578 48 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 48 S C -0.728 173.875 174.600 0.005 0.000 1.091 48 S CA -0.559 57.703 58.200 0.103 0.000 1.032 48 S CB 2.096 65.309 63.200 0.021 0.000 1.064 48 S HN 0.408 nan 8.310 nan 0.000 0.508 49 L N 3.302 124.361 121.223 -0.273 0.000 2.276 49 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 49 L C -1.230 175.566 176.870 -0.124 0.000 1.024 49 L CA -0.129 54.516 54.840 -0.324 0.000 0.826 49 L CB -0.017 41.647 42.059 -0.659 0.000 1.211 49 L HN 0.569 nan 8.230 nan 0.000 0.422 50 I N 5.247 125.779 120.570 -0.063 0.000 2.392 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 50 I C -0.192 175.899 176.117 -0.044 0.000 0.985 50 I CA -0.997 60.276 61.300 -0.043 0.000 1.221 50 I CB 1.827 39.812 38.000 -0.025 0.000 1.366 50 I HN 0.218 nan 8.210 nan 0.000 0.467 51 V N 6.247 126.137 119.914 -0.039 0.000 2.530 51 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 51 V C 1.042 177.115 176.094 -0.035 0.000 1.048 51 V CA 0.093 62.371 62.300 -0.036 0.000 0.997 51 V CB 1.157 32.963 31.823 -0.029 0.000 0.987 51 V HN 0.802 nan 8.190 nan 0.000 0.477 52 E N 2.869 123.043 120.200 -0.044 0.000 2.474 52 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 52 E C -0.037 176.547 176.600 -0.028 0.000 1.041 52 E CA 0.245 56.621 56.400 -0.039 0.000 0.874 52 E CB 0.557 30.224 29.700 -0.055 0.000 0.914 52 E HN 0.728 nan 8.360 nan 0.000 0.498 53 E N 0.439 120.625 120.200 -0.023 0.000 2.340 53 E HA 0.249 4.599 4.350 -0.000 0.000 0.273 53 E C -1.043 175.553 176.600 -0.006 0.000 0.891 53 E CA -0.495 55.896 56.400 -0.014 0.000 0.757 53 E CB 2.140 31.831 29.700 -0.014 0.000 1.231 53 E HN -0.162 nan 8.360 nan 0.000 0.439 54 T N 1.570 116.124 114.554 -0.001 0.000 2.870 54 T HA 0.378 4.728 4.350 -0.000 0.000 0.300 54 T C 0.073 174.780 174.700 0.011 0.000 0.989 54 T CA -0.313 61.791 62.100 0.006 0.000 1.139 54 T CB 0.334 69.207 68.868 0.010 0.000 0.920 54 T HN 0.374 nan 8.240 nan 0.000 0.537 55 V N 0.988 120.912 119.914 0.016 0.000 3.258 55 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 55 V C -1.766 174.349 176.094 0.034 0.000 1.489 55 V CA -1.354 60.961 62.300 0.025 0.000 1.062 55 V CB 2.060 33.895 31.823 0.021 0.000 1.116 55 V HN 0.690 nan 8.190 nan 0.000 0.464 56 Q N 0.845 120.673 119.800 0.048 0.000 2.337 56 Q HA 0.761 5.101 4.340 -0.000 0.000 0.266 56 Q C -1.593 174.439 176.000 0.053 0.000 1.023 56 Q CA -0.619 55.219 55.803 0.058 0.000 0.829 56 Q CB 2.678 31.467 28.738 0.085 0.000 1.306 56 Q HN 0.676 nan 8.270 nan 0.000 0.449 57 L N 3.011 124.257 121.223 0.038 0.000 2.342 57 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 57 L C -0.038 176.851 176.870 0.032 0.000 0.997 57 L CA -0.773 54.084 54.840 0.029 0.000 0.838 57 L CB 1.291 43.352 42.059 0.004 0.000 1.224 57 L HN 0.391 nan 8.230 nan 0.000 0.416 58 R N 1.997 122.518 120.500 0.036 0.000 2.643 58 R HA 0.041 4.381 4.340 -0.000 0.000 0.270 58 R C 1.290 177.622 176.300 0.055 0.000 1.061 58 R CA -0.484 55.647 56.100 0.053 0.000 1.107 58 R CB 0.557 30.863 30.300 0.009 0.000 0.999 58 R HN 0.662 nan 8.270 nan 0.000 0.460 59 H N 1.826 120.866 119.070 -0.050 0.000 2.460 59 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 59 H C 1.562 176.868 175.328 -0.037 0.000 1.103 59 H CA 1.641 57.661 56.048 -0.047 0.000 1.292 59 H CB -0.467 29.272 29.762 -0.039 0.000 1.376 59 H HN 0.796 nan 8.280 nan 0.000 0.531 60 G N 0.146 108.622 108.800 -0.540 0.000 2.422 60 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 60 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 60 G C 1.796 176.599 174.900 -0.162 0.000 1.140 60 G CA 0.781 45.642 45.100 -0.398 0.000 0.775 60 G HN 0.497 nan 8.290 nan 0.000 0.545 61 S N 0.225 115.867 115.700 -0.096 0.000 2.395 61 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 61 S C 2.252 176.851 174.600 -0.003 0.000 1.027 61 S CA 0.173 58.354 58.200 -0.031 0.000 0.965 61 S CB -0.068 63.130 63.200 -0.003 0.000 0.812 61 S HN 0.121 nan 8.310 nan 0.000 0.482 62 L N 1.830 123.045 121.223 -0.014 0.000 2.012 62 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 62 L C 2.595 179.477 176.870 0.020 0.000 1.073 62 L CA 1.780 56.620 54.840 -0.000 0.000 0.748 62 L CB -1.634 40.376 42.059 -0.081 0.000 0.891 62 L HN 0.290 nan 8.230 nan 0.000 0.431 63 E N 0.202 120.383 120.200 -0.031 0.000 2.110 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 63 E C 2.144 178.735 176.600 -0.015 0.000 0.988 63 E CA 1.530 57.912 56.400 -0.031 0.000 0.804 63 E CB -0.053 29.617 29.700 -0.051 0.000 0.745 63 E HN 0.355 nan 8.360 nan 0.000 0.458 64 A N 0.133 122.941 122.820 -0.019 0.000 1.872 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 64 A C 2.412 179.987 177.584 -0.014 0.000 1.187 64 A CA 2.140 54.165 52.037 -0.020 0.000 0.614 64 A CB -0.921 18.064 19.000 -0.024 0.000 0.826 64 A HN 0.429 nan 8.150 nan 0.000 0.442 65 S N -0.327 115.383 115.700 0.017 0.000 2.357 65 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 65 S C 2.099 176.646 174.600 -0.088 0.000 1.031 65 S CA 1.121 59.318 58.200 -0.005 0.000 0.982 65 S CB -0.538 62.724 63.200 0.103 0.000 0.853 65 S HN 0.554 nan 8.310 nan 0.000 0.458 66 R N 0.464 120.993 120.500 0.049 0.000 2.096 66 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 66 R C 2.314 178.585 176.300 -0.047 0.000 1.127 66 R CA 1.403 57.508 56.100 0.008 0.000 0.968 66 R CB -0.587 29.836 30.300 0.204 0.000 0.861 66 R HN 0.481 nan 8.270 nan 0.000 0.440 67 L N 0.883 122.091 121.223 -0.025 0.000 1.988 67 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 67 L C 2.367 179.212 176.870 -0.042 0.000 1.071 67 L CA 2.446 57.271 54.840 -0.024 0.000 0.744 67 L CB -0.743 41.305 42.059 -0.019 0.000 0.893 67 L HN 0.270 nan 8.230 nan 0.000 0.433 68 S N -0.919 114.747 115.700 -0.058 0.000 2.500 68 S HA -0.049 4.421 4.470 -0.000 0.000 0.239 68 S C 1.801 176.350 174.600 -0.086 0.000 0.989 68 S CA 0.751 58.911 58.200 -0.067 0.000 0.951 68 S CB -0.612 62.540 63.200 -0.080 0.000 0.759 68 S HN 0.504 nan 8.310 nan 0.000 0.523 69 A N 2.606 125.354 122.820 -0.121 0.000 1.881 69 A HA 0.133 4.453 4.320 -0.000 0.000 0.210 69 A C 2.185 179.716 177.584 -0.088 0.000 1.239 69 A CA 0.809 52.764 52.037 -0.137 0.000 0.629 69 A CB -0.998 17.845 19.000 -0.261 0.000 0.906 69 A HN 0.584 nan 8.150 nan 0.000 0.460 70 N N -0.199 118.458 118.700 -0.072 0.000 2.166 70 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 70 N C 2.045 177.539 175.510 -0.027 0.000 1.019 70 N CA 1.322 54.357 53.050 -0.025 0.000 0.856 70 N CB -0.183 38.330 38.487 0.043 0.000 0.993 70 N HN 0.500 nan 8.380 nan 0.000 0.426 71 R N -0.189 120.300 120.500 -0.018 0.000 2.091 71 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 71 R C 2.226 178.510 176.300 -0.026 0.000 1.136 71 R CA 1.831 57.923 56.100 -0.013 0.000 0.959 71 R CB -0.459 29.837 30.300 -0.008 0.000 0.856 71 R HN 0.373 nan 8.270 nan 0.000 0.437 72 H N 0.243 119.239 119.070 -0.122 0.000 2.389 72 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 72 H C 1.910 177.118 175.328 -0.199 0.000 1.081 72 H CA 1.710 57.671 56.048 -0.145 0.000 1.345 72 H CB -0.117 29.556 29.762 -0.149 0.000 1.393 72 H HN 0.171 nan 8.280 nan 0.000 0.520 73 L N -0.258 120.813 121.223 -0.254 0.000 2.201 73 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 73 L C 2.061 178.716 176.870 -0.359 0.000 1.105 73 L CA 0.860 55.425 54.840 -0.459 0.000 0.775 73 L CB -0.211 41.421 42.059 -0.713 0.000 0.913 73 L HN 0.384 nan 8.230 nan 0.000 0.440 74 I N -0.366 120.096 120.570 -0.180 0.000 2.400 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 74 I C 2.580 178.619 176.117 -0.130 0.000 1.109 74 I CA 0.881 62.142 61.300 -0.066 0.000 1.425 74 I CB -0.212 37.787 38.000 -0.002 0.000 1.094 74 I HN 0.180 nan 8.210 nan 0.000 0.425 75 K N 0.853 121.142 120.400 -0.185 0.000 2.280 75 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 75 K C 1.573 177.998 176.600 -0.291 0.000 1.047 75 K CA 1.277 57.445 56.287 -0.199 0.000 0.942 75 K CB 0.248 32.640 32.500 -0.180 0.000 0.739 75 K HN 0.206 nan 8.250 nan 0.000 0.457 76 E N -0.240 119.695 120.200 -0.442 0.000 2.447 76 E HA 0.077 4.427 4.350 -0.000 0.000 0.204 76 E C 1.396 177.728 176.600 -0.447 0.000 0.977 76 E CA 0.295 56.350 56.400 -0.575 0.000 0.950 76 E CB 0.688 29.796 29.700 -0.987 0.000 0.975 76 E HN 0.326 nan 8.360 nan 0.000 0.496 77 L N -1.117 119.937 121.223 -0.282 0.000 2.878 77 L HA 0.362 4.702 4.340 -0.000 0.000 0.253 77 L C 0.786 177.647 176.870 -0.014 0.000 1.135 77 L CA 0.194 54.963 54.840 -0.118 0.000 0.943 77 L CB 0.798 42.825 42.059 -0.053 0.000 1.307 77 L HN 0.030 nan 8.230 nan 0.000 0.545 78 G N 1.056 109.837 108.800 -0.031 0.000 2.662 78 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 78 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 78 G C 0.046 174.979 174.900 0.055 0.000 1.271 78 G CA -0.435 44.668 45.100 0.005 0.000 0.816 78 G HN 0.230 nan 8.290 nan 0.000 0.608 79 E N 0.195 120.414 120.200 0.032 0.000 2.396 79 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 79 E C 1.380 178.003 176.600 0.039 0.000 1.023 79 E CA 1.546 57.969 56.400 0.038 0.000 0.857 79 E CB 0.081 29.791 29.700 0.017 0.000 0.775 79 E HN 0.664 nan 8.360 nan 0.000 0.525 80 E N -0.508 119.717 120.200 0.041 0.000 2.789 80 E HA 0.141 4.491 4.350 -0.000 0.000 0.217 80 E C 0.316 176.934 176.600 0.030 0.000 0.970 80 E CA -0.261 56.147 56.400 0.013 0.000 1.201 80 E CB 1.183 30.886 29.700 0.004 0.000 1.069 80 E HN 0.119 nan 8.360 nan 0.000 0.499 81 G N 1.539 110.410 108.800 0.118 0.000 2.583 81 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.230 81 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.230 81 G C -0.177 174.822 174.900 0.165 0.000 1.249 81 G CA 0.017 45.237 45.100 0.200 0.000 0.857 81 G HN 0.096 nan 8.290 nan 0.000 0.569 82 D N 0.849 121.369 120.400 0.199 0.000 2.470 82 D HA 0.400 5.040 4.640 -0.000 0.000 0.226 82 D C -0.210 176.358 176.300 0.447 0.000 1.196 82 D CA 0.049 54.181 54.000 0.221 0.000 0.979 82 D CB -0.497 40.395 40.800 0.155 0.000 1.059 82 D HN 0.453 nan 8.370 nan 0.000 0.515 83 Y N -0.577 119.879 120.300 0.260 0.000 2.779 83 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 83 Y C -1.995 173.876 175.900 -0.047 0.000 1.252 83 Y CA -1.432 56.700 58.100 0.052 0.000 1.072 83 Y CB 0.821 39.284 38.460 0.005 0.000 1.343 83 Y HN 0.093 nan 8.280 nan 0.000 0.450 84 K N 2.123 122.482 120.400 -0.068 0.000 2.561 84 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 84 K C -2.108 174.659 176.600 0.278 0.000 0.942 84 K CA -0.875 55.395 56.287 -0.027 0.000 0.818 84 K CB 2.573 35.014 32.500 -0.098 0.000 1.306 84 K HN 0.994 nan 8.250 nan 0.000 0.435 85 M N 1.934 121.718 119.600 0.308 0.000 2.465 85 M HA 0.443 4.922 4.480 -0.000 0.000 0.316 85 M C -1.526 174.952 176.300 0.296 0.000 1.121 85 M CA -0.135 55.356 55.300 0.318 0.000 0.934 85 M CB 2.739 35.523 32.600 0.306 0.000 1.692 85 M HN 0.796 nan 8.290 nan 0.000 0.444 86 T N 4.428 119.174 114.554 0.320 0.000 2.881 86 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 86 T C -1.410 173.432 174.700 0.237 0.000 1.000 86 T CA -0.575 61.687 62.100 0.271 0.000 0.978 86 T CB 1.523 70.555 68.868 0.274 0.000 0.997 86 T HN 0.602 nan 8.240 nan 0.000 0.443 87 L N 4.852 126.149 121.223 0.123 0.000 2.272 87 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 87 L C 1.469 178.282 176.870 -0.095 0.000 1.045 87 L CA -0.427 54.307 54.840 -0.176 0.000 0.842 87 L CB 0.257 42.121 42.059 -0.325 0.000 1.224 87 L HN 0.617 nan 8.230 nan 0.000 0.430 88 R N 1.824 122.279 120.500 -0.076 0.000 2.307 88 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 88 R C -0.215 176.157 176.300 0.119 0.000 1.000 88 R CA 0.157 56.302 56.100 0.075 0.000 1.023 88 R CB -0.208 30.142 30.300 0.084 0.000 0.908 88 R HN 0.350 nan 8.270 nan 0.000 0.473 89 K N 1.286 121.651 120.400 -0.058 0.000 2.123 89 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 89 K C -0.914 175.628 176.600 -0.097 0.000 0.960 89 K CA -0.681 55.623 56.287 0.027 0.000 0.872 89 K CB 1.113 33.577 32.500 -0.060 0.000 1.079 89 K HN -0.133 nan 8.250 nan 0.000 0.440 90 F N 2.098 122.008 119.950 -0.067 0.000 2.532 90 F HA 0.317 4.844 4.527 -0.000 0.000 0.321 90 F C -1.790 173.803 175.800 -0.346 0.000 1.089 90 F CA -2.498 55.386 58.000 -0.195 0.000 0.926 90 F CB 1.655 40.398 39.000 -0.428 0.000 1.168 90 F HN 0.272 nan 8.300 nan 0.000 0.459 91 P HA 0.107 nan 4.420 nan 0.000 0.260 91 P C 0.064 177.286 177.300 -0.130 0.000 1.651 91 P CA 0.170 63.218 63.100 -0.088 0.000 1.139 91 P CB 0.080 31.762 31.700 -0.029 0.000 1.756 92 H N 0.598 119.707 119.070 0.066 0.000 2.465 92 H HA 0.014 4.570 4.556 -0.000 0.000 0.289 92 H C 0.909 176.248 175.328 0.018 0.000 1.022 92 H CA 0.617 56.684 56.048 0.032 0.000 1.340 92 H CB 0.146 29.926 29.762 0.031 0.000 1.437 92 H HN 0.379 nan 8.280 nan 0.000 0.539 93 Q N 1.963 121.853 119.800 0.149 0.000 2.281 93 Q HA 0.169 4.509 4.340 -0.000 0.000 0.267 93 Q C -0.771 175.284 176.000 0.092 0.000 1.053 93 Q CA -0.112 55.767 55.803 0.126 0.000 0.905 93 Q CB 0.510 29.322 28.738 0.124 0.000 1.195 93 Q HN -0.048 nan 8.270 nan 0.000 0.398 94 V N 6.337 126.323 119.914 0.119 0.000 2.583 94 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 94 V C 0.237 176.459 176.094 0.214 0.000 1.051 94 V CA -0.298 62.072 62.300 0.116 0.000 1.010 94 V CB 0.666 32.515 31.823 0.043 0.000 0.988 94 V HN 0.730 nan 8.190 nan 0.000 0.478 95 L N 5.529 126.792 121.223 0.066 0.000 2.330 95 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 95 L C 0.126 177.008 176.870 0.020 0.000 1.013 95 L CA -0.742 54.095 54.840 -0.005 0.000 0.816 95 L CB 1.813 43.668 42.059 -0.339 0.000 1.287 95 L HN 0.597 nan 8.230 nan 0.000 0.435 96 R N 0.565 121.104 120.500 0.064 0.000 2.960 96 R HA 0.713 5.053 4.340 -0.000 0.000 0.249 96 R C -1.242 175.138 176.300 0.133 0.000 1.192 96 R CA -0.921 55.187 56.100 0.013 0.000 1.035 96 R CB 2.131 32.306 30.300 -0.208 0.000 1.234 96 R HN 0.592 nan 8.270 nan 0.000 0.493 97 E N 0.692 120.913 120.200 0.036 0.000 2.397 97 E HA 0.087 4.437 4.350 -0.000 0.000 0.293 97 E C -1.686 174.907 176.600 -0.012 0.000 0.930 97 E CA -0.584 55.849 56.400 0.055 0.000 0.793 97 E CB 1.318 31.090 29.700 0.119 0.000 1.259 97 E HN 0.461 nan 8.360 nan 0.000 0.406 98 N N 4.414 123.094 118.700 -0.032 0.000 2.807 98 N HA 0.101 4.841 4.740 -0.000 0.000 0.259 98 N C -0.892 174.616 175.510 -0.004 0.000 1.149 98 N CA -0.107 52.926 53.050 -0.028 0.000 1.042 98 N CB 0.217 38.682 38.487 -0.036 0.000 1.367 98 N HN 0.446 nan 8.380 nan 0.000 0.516 112 G N 1.043 109.848 108.800 0.009 0.000 3.286 112 G HA2 0.180 4.140 3.960 -0.000 0.000 0.173 112 G HA3 0.180 4.140 3.960 -0.000 0.000 0.173 112 G C 1.016 175.921 174.900 0.008 0.000 1.704 112 G CA -0.139 44.965 45.100 0.006 0.000 1.041 112 G HN 0.322 nan 8.290 nan 0.000 0.561 113 M N 0.765 120.369 119.600 0.007 0.000 2.563 113 M HA 0.231 4.711 4.480 -0.000 0.000 0.231 113 M C 1.101 177.411 176.300 0.016 0.000 1.136 113 M CA -0.183 55.122 55.300 0.009 0.000 1.026 113 M CB -0.845 31.758 32.600 0.005 0.000 1.597 113 M HN 0.349 nan 8.290 nan 0.000 0.495 114 R N 0.980 121.491 120.500 0.017 0.000 2.491 114 R HA 0.351 4.691 4.340 -0.000 0.000 0.283 114 R C 0.434 176.753 176.300 0.032 0.000 1.072 114 R CA 0.680 56.793 56.100 0.022 0.000 1.048 114 R CB 0.447 30.757 30.300 0.018 0.000 0.983 114 R HN 0.306 nan 8.270 nan 0.000 0.450 115 A N 3.121 125.965 122.820 0.040 0.000 2.415 115 A HA -0.251 4.069 4.320 -0.000 0.000 0.292 115 A C 1.160 178.792 177.584 0.080 0.000 1.452 115 A CA 1.011 53.084 52.037 0.060 0.000 0.750 115 A CB -1.772 17.259 19.000 0.051 0.000 1.099 115 A HN 1.031 nan 8.150 nan 0.000 0.391 116 A N -0.122 122.744 122.820 0.077 0.000 2.067 116 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 116 A C 0.764 178.397 177.584 0.082 0.000 1.158 116 A CA 0.791 52.866 52.037 0.062 0.000 0.661 116 A CB -0.223 18.798 19.000 0.034 0.000 0.801 116 A HN 1.702 nan 8.150 nan 0.000 0.452 117 F N 1.702 121.648 119.950 -0.008 0.000 2.460 117 F HA 0.250 4.777 4.527 -0.000 0.000 0.413 117 F C 1.225 177.027 175.800 0.004 0.000 0.967 117 F CA 0.113 58.105 58.000 -0.013 0.000 1.122 117 F CB -0.085 38.909 39.000 -0.009 0.000 0.927 117 F HN 0.176 nan 8.300 nan 0.000 0.527 118 G N 5.971 114.507 108.800 -0.440 0.000 2.606 118 G HA2 0.289 4.249 3.960 -0.000 0.000 0.252 118 G HA3 0.289 4.249 3.960 -0.000 0.000 0.252 118 G C -0.776 174.018 174.900 -0.176 0.000 1.206 118 G CA -0.865 44.089 45.100 -0.243 0.000 0.861 118 G HN 0.852 nan 8.290 nan 0.000 0.561 119 K N -0.538 119.842 120.400 -0.032 0.000 2.090 119 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 119 K C -0.307 176.311 176.600 0.030 0.000 1.004 119 K CA -0.772 55.537 56.287 0.038 0.000 0.919 119 K CB 1.399 33.931 32.500 0.053 0.000 1.045 119 K HN 0.274 nan 8.250 nan 0.000 0.471 120 I N 2.647 123.261 120.570 0.075 0.000 2.452 120 I HA -0.062 4.108 4.170 -0.000 0.000 0.287 120 I C 0.827 176.968 176.117 0.039 0.000 1.079 120 I CA -0.305 61.039 61.300 0.075 0.000 1.387 120 I CB 1.104 39.163 38.000 0.099 0.000 1.404 120 I HN 0.651 nan 8.210 nan 0.000 0.522 121 V N 2.400 122.323 119.914 0.015 0.000 3.502 121 V HA 0.686 4.806 4.120 -0.000 0.000 0.288 121 V C 0.549 176.627 176.094 -0.026 0.000 1.461 121 V CA 0.461 62.762 62.300 0.002 0.000 1.029 121 V CB -0.018 31.815 31.823 0.016 0.000 0.843 121 V HN 0.858 nan 8.190 nan 0.000 0.438 122 G N 0.338 109.098 108.800 -0.066 0.000 2.427 122 G HA2 0.576 4.536 3.960 -0.000 0.000 0.306 122 G HA3 0.576 4.536 3.960 -0.000 0.000 0.306 122 G C -0.852 173.963 174.900 -0.141 0.000 1.280 122 G CA 0.271 45.320 45.100 -0.084 0.000 0.837 122 G HN 0.871 nan 8.290 nan 0.000 0.482 123 T N -2.838 111.608 114.554 -0.180 0.000 2.894 123 T HA 0.947 5.296 4.350 -0.000 0.000 0.309 123 T C -0.441 174.244 174.700 -0.024 0.000 1.208 123 T CA 0.113 62.127 62.100 -0.142 0.000 1.016 123 T CB 1.706 70.425 68.868 -0.247 0.000 1.192 123 T HN 2.324 nan 8.240 nan 0.000 0.491 124 A N 0.699 123.518 122.820 -0.002 0.000 2.594 124 A HA 0.986 5.305 4.320 -0.000 0.000 0.291 124 A C -0.907 176.698 177.584 0.035 0.000 1.105 124 A CA -0.756 51.300 52.037 0.032 0.000 0.694 124 A CB 1.247 20.266 19.000 0.031 0.000 1.291 124 A HN 1.753 nan 8.150 nan 0.000 0.410 125 A N 0.719 123.558 122.820 0.031 0.000 2.318 125 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 125 A C -0.146 177.466 177.584 0.046 0.000 1.170 125 A CA -0.606 51.453 52.037 0.037 0.000 0.810 125 A CB 0.618 19.619 19.000 0.002 0.000 1.198 125 A HN 0.718 nan 8.150 nan 0.000 0.484 126 R N 1.374 121.915 120.500 0.069 0.000 2.234 126 R HA 0.471 4.811 4.340 -0.000 0.000 0.324 126 R C -1.209 175.117 176.300 0.043 0.000 1.054 126 R CA -0.234 55.901 56.100 0.058 0.000 0.912 126 R CB 1.238 31.580 30.300 0.070 0.000 1.030 126 R HN 0.436 nan 8.270 nan 0.000 0.455 127 V N 4.439 124.368 119.914 0.025 0.000 2.378 127 V HA 0.149 4.269 4.120 -0.000 0.000 0.288 127 V C -0.105 175.995 176.094 0.010 0.000 1.016 127 V CA -0.942 61.363 62.300 0.010 0.000 0.840 127 V CB 1.629 33.445 31.823 -0.013 0.000 0.994 127 V HN 0.616 nan 8.190 nan 0.000 0.431 128 Q N 2.578 122.385 119.800 0.011 0.000 2.340 128 Q HA 0.539 4.878 4.340 -0.000 0.000 0.249 128 Q C 0.425 176.426 176.000 0.001 0.000 0.957 128 Q CA -0.188 55.621 55.803 0.009 0.000 0.882 128 Q CB 1.594 30.340 28.738 0.012 0.000 1.235 128 Q HN 0.891 nan 8.270 nan 0.000 0.439 129 A N 0.606 123.426 122.820 -0.001 0.000 2.531 129 A HA 0.406 4.726 4.320 -0.000 0.000 0.236 129 A C 1.198 178.779 177.584 -0.006 0.000 1.062 129 A CA 0.895 52.928 52.037 -0.007 0.000 0.760 129 A CB -0.373 18.623 19.000 -0.007 0.000 0.995 129 A HN 1.003 nan 8.150 nan 0.000 0.501 130 G N 1.100 109.894 108.800 -0.011 0.000 2.195 130 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 130 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 130 G C 0.104 175.000 174.900 -0.007 0.000 0.984 130 G CA 0.492 45.588 45.100 -0.008 0.000 0.633 130 G HN 0.876 nan 8.290 nan 0.000 0.525 131 E N 0.466 120.660 120.200 -0.009 0.000 2.349 131 E HA 0.438 4.788 4.350 -0.000 0.000 0.262 131 E C 0.182 176.768 176.600 -0.024 0.000 1.088 131 E CA -0.383 56.011 56.400 -0.010 0.000 0.899 131 E CB 0.458 30.154 29.700 -0.007 0.000 1.044 131 E HN 0.506 nan 8.360 nan 0.000 0.420 132 Q N 1.591 121.378 119.800 -0.022 0.000 2.296 132 Q HA 0.119 4.459 4.340 -0.000 0.000 0.257 132 Q C 0.253 176.205 176.000 -0.080 0.000 0.942 132 Q CA -0.268 55.513 55.803 -0.038 0.000 0.939 132 Q CB 1.320 30.051 28.738 -0.011 0.000 1.198 132 Q HN 0.397 nan 8.270 nan 0.000 0.429 133 L N 2.716 123.859 121.223 -0.133 0.000 2.130 133 L HA 0.267 4.607 4.340 -0.000 0.000 0.200 133 L C -0.455 176.138 176.870 -0.462 0.000 1.075 133 L CA 1.590 56.254 54.840 -0.294 0.000 0.768 133 L CB 0.414 42.299 42.059 -0.290 0.000 0.933 133 L HN 0.489 nan 8.230 nan 0.000 0.451 134 F N -1.193 118.641 119.950 -0.193 0.000 2.561 134 F HA 0.590 5.117 4.527 -0.000 0.000 0.321 134 F C -0.084 175.636 175.800 -0.133 0.000 1.065 134 F CA -0.701 57.197 58.000 -0.171 0.000 0.934 134 F CB 1.964 40.783 39.000 -0.302 0.000 1.215 134 F HN -0.411 nan 8.300 nan 0.000 0.471 135 T N 1.502 116.192 114.554 0.228 0.000 3.071 135 T HA 0.704 5.054 4.350 -0.000 0.000 0.311 135 T C -1.150 173.575 174.700 0.042 0.000 1.042 135 T CA -0.654 61.501 62.100 0.091 0.000 1.028 135 T CB 1.499 70.346 68.868 -0.036 0.000 1.068 135 T HN 0.764 nan 8.240 nan 0.000 0.451 136 A N 2.801 125.593 122.820 -0.047 0.000 2.356 136 A HA 0.918 5.238 4.320 -0.000 0.000 0.323 136 A C -1.836 175.452 177.584 -0.493 0.000 1.119 136 A CA -0.707 51.248 52.037 -0.137 0.000 0.790 136 A CB 1.044 19.988 19.000 -0.095 0.000 1.273 136 A HN 0.790 nan 8.150 nan 0.000 0.452 137 Y N 0.024 120.253 120.300 -0.118 0.000 2.373 137 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 137 Y C 0.424 176.064 175.900 -0.434 0.000 0.979 137 Y CA -0.705 57.234 58.100 -0.269 0.000 1.080 137 Y CB 1.842 40.043 38.460 -0.432 0.000 1.190 137 Y HN 1.032 nan 8.280 nan 0.000 0.446 138 C N 0.372 119.693 119.300 0.036 0.000 3.340 138 C HA 0.640 5.100 4.460 -0.000 0.000 0.333 138 C C -0.967 174.259 174.990 0.393 0.000 1.464 138 C CA -1.115 58.039 59.018 0.226 0.000 1.337 138 C CB 1.540 29.339 27.740 0.099 0.000 1.740 138 C HN 0.770 nan 8.230 nan 0.000 0.450 139 N N 0.573 119.465 118.700 0.320 0.000 2.493 139 N HA 0.316 5.056 4.740 -0.000 0.000 0.275 139 N C 1.243 176.824 175.510 0.119 0.000 1.186 139 N CA -0.401 52.771 53.050 0.203 0.000 0.978 139 N CB 1.558 40.135 38.487 0.150 0.000 1.184 139 N HN 0.651 nan 8.380 nan 0.000 0.487 140 V N 1.128 121.091 119.914 0.083 0.000 2.660 140 V HA -0.232 3.888 4.120 -0.000 0.000 0.257 140 V C 1.844 177.954 176.094 0.026 0.000 1.088 140 V CA 1.671 63.999 62.300 0.048 0.000 1.106 140 V CB -0.664 31.180 31.823 0.036 0.000 0.686 140 V HN 0.619 nan 8.190 nan 0.000 0.481 141 E N 0.213 120.435 120.200 0.037 0.000 2.033 141 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 141 E C 1.163 177.765 176.600 0.003 0.000 0.979 141 E CA 1.143 57.555 56.400 0.021 0.000 0.802 141 E CB -0.175 29.552 29.700 0.044 0.000 0.763 141 E HN 0.604 nan 8.360 nan 0.000 0.449 142 D N 0.736 121.169 120.400 0.055 0.000 2.400 142 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 142 D C 1.012 177.299 176.300 -0.021 0.000 1.184 142 D CA 0.107 54.153 54.000 0.077 0.000 0.853 142 D CB 0.404 41.290 40.800 0.142 0.000 0.944 142 D HN 0.107 nan 8.370 nan 0.000 0.501 143 A N 0.534 123.321 122.820 -0.056 0.000 2.066 143 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 143 A C 2.020 179.528 177.584 -0.126 0.000 1.157 143 A CA 0.851 52.843 52.037 -0.074 0.000 0.670 143 A CB 0.134 19.109 19.000 -0.042 0.000 0.804 143 A HN -0.017 nan 8.150 nan 0.000 0.453 144 E N -0.662 119.425 120.200 -0.189 0.000 2.250 144 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 144 E C 1.429 177.912 176.600 -0.196 0.000 0.986 144 E CA 0.480 56.754 56.400 -0.210 0.000 0.849 144 E CB -0.328 29.220 29.700 -0.253 0.000 0.797 144 E HN 0.691 nan 8.360 nan 0.000 0.482 145 H N -0.046 118.973 119.070 -0.086 0.000 2.462 145 H HA -0.006 4.550 4.556 -0.000 0.000 0.292 145 H C 2.124 177.367 175.328 -0.140 0.000 1.049 145 H CA 0.657 56.658 56.048 -0.078 0.000 1.334 145 H CB -0.034 29.640 29.762 -0.146 0.000 1.404 145 H HN 0.010 nan 8.280 nan 0.000 0.544 146 V N 0.980 120.802 119.914 -0.153 0.000 2.535 146 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 146 V C 1.868 177.635 176.094 -0.544 0.000 1.045 146 V CA 1.297 63.346 62.300 -0.418 0.000 1.058 146 V CB -0.093 31.454 31.823 -0.459 0.000 0.689 146 V HN 0.191 nan 8.190 nan 0.000 0.461 147 K N -0.253 119.969 120.400 -0.298 0.000 2.283 147 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 147 K C 1.995 178.521 176.600 -0.123 0.000 1.048 147 K CA 1.348 57.533 56.287 -0.170 0.000 0.948 147 K CB 0.028 32.483 32.500 -0.074 0.000 0.742 147 K HN 0.385 nan 8.250 nan 0.000 0.458 148 E N 0.748 120.864 120.200 -0.140 0.000 2.230 148 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 148 E C 1.610 178.031 176.600 -0.297 0.000 0.987 148 E CA 0.766 57.058 56.400 -0.180 0.000 0.841 148 E CB 0.057 29.698 29.700 -0.099 0.000 0.783 148 E HN 0.239 nan 8.360 nan 0.000 0.481 149 A N -0.203 122.487 122.820 -0.216 0.000 1.930 149 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 149 A C 2.117 179.638 177.584 -0.105 0.000 1.175 149 A CA 0.884 52.804 52.037 -0.194 0.000 0.627 149 A CB -0.803 18.089 19.000 -0.179 0.000 0.815 149 A HN 0.375 nan 8.150 nan 0.000 0.443 150 F N -0.844 118.963 119.950 -0.238 0.000 2.206 150 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 150 F C 2.648 178.215 175.800 -0.387 0.000 1.090 150 F CA 0.828 58.688 58.000 -0.233 0.000 1.323 150 F CB -0.077 38.871 39.000 -0.086 0.000 1.028 150 F HN 0.191 nan 8.300 nan 0.000 0.492 151 R N 1.140 121.474 120.500 -0.277 0.000 2.105 151 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 151 R C 2.157 177.906 176.300 -0.918 0.000 1.135 151 R CA 1.279 56.884 56.100 -0.825 0.000 0.967 151 R CB -0.144 29.918 30.300 -0.397 0.000 0.861 151 R HN 0.265 nan 8.270 nan 0.000 0.442 152 R N -0.572 119.635 120.500 -0.488 0.000 2.093 152 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 152 R C 2.265 178.396 176.300 -0.281 0.000 1.101 152 R CA 1.032 56.919 56.100 -0.355 0.000 0.979 152 R CB -0.162 29.966 30.300 -0.287 0.000 0.877 152 R HN 0.192 nan 8.270 nan 0.000 0.441 153 A N 1.371 124.038 122.820 -0.255 0.000 1.930 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 153 A C 1.892 179.451 177.584 -0.042 0.000 1.175 153 A CA 1.137 53.070 52.037 -0.173 0.000 0.627 153 A CB -0.596 18.227 19.000 -0.294 0.000 0.815 153 A HN 0.540 nan 8.150 nan 0.000 0.443 154 Y N -0.821 119.458 120.300 -0.036 0.000 2.583 154 Y HA 0.168 4.718 4.550 -0.000 0.000 0.293 154 Y C 1.333 177.226 175.900 -0.012 0.000 1.157 154 Y CA 0.137 58.228 58.100 -0.015 0.000 1.315 154 Y CB -0.978 37.471 38.460 -0.017 0.000 1.021 154 Y HN 0.221 nan 8.280 nan 0.000 0.536 155 N N 1.008 119.779 118.700 0.118 0.000 2.412 155 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 155 N C 0.526 176.072 175.510 0.060 0.000 1.101 155 N CA 0.424 53.540 53.050 0.110 0.000 0.881 155 N CB 0.101 38.571 38.487 -0.028 0.000 0.969 155 N HN 0.530 nan 8.380 nan 0.000 0.459 156 K N 0.608 121.036 120.400 0.048 0.000 2.478 156 K HA 0.268 4.588 4.320 -0.000 0.000 0.205 156 K C 0.087 176.717 176.600 0.050 0.000 1.033 156 K CA 0.024 56.330 56.287 0.032 0.000 1.091 156 K CB 0.805 33.307 32.500 0.003 0.000 0.844 156 K HN 0.185 nan 8.250 nan 0.000 0.507 157 I N -4.083 116.532 120.570 0.075 0.000 2.769 157 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 157 I C 0.956 177.107 176.117 0.057 0.000 1.128 157 I CA -0.897 60.443 61.300 0.067 0.000 1.031 157 I CB 2.008 40.059 38.000 0.084 0.000 1.235 157 I HN -0.247 nan 8.210 nan 0.000 0.423 158 T N 2.489 117.067 114.554 0.041 0.000 2.564 158 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 158 T C -1.124 173.586 174.700 0.017 0.000 1.100 158 T CA 2.040 64.157 62.100 0.029 0.000 1.171 158 T CB -1.561 67.324 68.868 0.028 0.000 0.863 158 T HN 0.686 nan 8.240 nan 0.000 0.430 159 P HA 0.320 nan 4.420 nan 0.000 0.274 159 P C -0.691 176.583 177.300 -0.045 0.000 1.246 159 P CA -0.133 62.958 63.100 -0.015 0.000 0.795 159 P CB 0.670 32.361 31.700 -0.015 0.000 1.006 160 S N -0.288 115.363 115.700 -0.080 0.000 2.601 160 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 160 S C 0.094 174.589 174.600 -0.174 0.000 1.305 160 S CA -0.305 57.798 58.200 -0.162 0.000 1.022 160 S CB 0.125 63.241 63.200 -0.140 0.000 0.940 160 S HN 0.518 nan 8.310 nan 0.000 0.525 161 C N 1.433 120.553 119.300 -0.299 0.000 2.971 161 C HA 0.643 5.103 4.460 -0.000 0.000 0.310 161 C C -0.093 174.778 174.990 -0.199 0.000 1.285 161 C CA -1.060 57.837 59.018 -0.202 0.000 1.593 161 C CB 1.504 29.172 27.740 -0.121 0.000 2.076 161 C HN 0.817 nan 8.230 nan 0.000 0.472 162 R N 0.797 121.243 120.500 -0.089 0.000 2.562 162 R HA 0.637 4.977 4.340 -0.000 0.000 0.298 162 R C -1.245 175.068 176.300 0.021 0.000 0.961 162 R CA -0.396 55.680 56.100 -0.040 0.000 0.881 162 R CB 1.261 31.547 30.300 -0.025 0.000 1.159 162 R HN 0.609 nan 8.270 nan 0.000 0.450 163 I N 2.471 123.088 120.570 0.080 0.000 2.316 163 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 163 I C -0.082 176.105 176.117 0.117 0.000 1.107 163 I CA -0.260 61.137 61.300 0.163 0.000 1.219 163 I CB 0.537 38.688 38.000 0.252 0.000 1.455 163 I HN 0.422 nan 8.210 nan 0.000 0.498 164 D N 4.216 124.670 120.400 0.089 0.000 2.256 164 D HA 0.122 4.762 4.640 -0.000 0.000 0.250 164 D C -0.443 175.902 176.300 0.074 0.000 1.093 164 D CA 0.052 54.091 54.000 0.064 0.000 0.882 164 D CB 1.843 42.667 40.800 0.039 0.000 1.185 164 D HN 0.290 nan 8.370 nan 0.000 0.437 165 S N 2.307 118.040 115.700 0.055 0.000 2.422 165 S HA 0.373 4.843 4.470 -0.000 0.000 0.308 165 S C 0.383 175.007 174.600 0.039 0.000 1.097 165 S CA -0.555 57.673 58.200 0.046 0.000 1.099 165 S CB 0.823 64.044 63.200 0.036 0.000 0.976 165 S HN 0.435 nan 8.310 nan 0.000 0.471 166 S N 5.116 120.838 115.700 0.038 0.000 2.792 166 S HA 0.339 4.809 4.470 -0.000 0.000 0.177 166 S C -2.366 172.265 174.600 0.051 0.000 1.171 166 S CA -0.538 57.688 58.200 0.043 0.000 1.839 166 S CB -0.933 62.293 63.200 0.044 0.000 0.559 166 S HN 0.571 nan 8.310 nan 0.000 0.458 167 P HA 0.308 nan 4.420 nan 0.000 0.256 167 P C -1.419 175.921 177.300 0.066 0.000 1.189 167 P CA 0.706 63.850 63.100 0.074 0.000 0.808 167 P CB 0.070 31.832 31.700 0.104 0.000 0.793 168 A N 3.702 126.552 122.820 0.051 0.000 1.922 168 A HA 0.457 4.777 4.320 -0.000 0.000 0.272 168 A C 0.629 178.232 177.584 0.032 0.000 1.356 168 A CA -0.233 51.830 52.037 0.043 0.000 1.041 168 A CB -0.279 18.742 19.000 0.036 0.000 1.197 168 A HN 0.445 nan 8.150 nan 0.000 0.533 169 G N 0.378 109.196 108.800 0.031 0.000 3.609 169 G HA2 0.266 4.226 3.960 -0.000 0.000 0.280 169 G HA3 0.266 4.226 3.960 -0.000 0.000 0.280 169 G C 0.049 174.961 174.900 0.020 0.000 1.155 169 G CA -0.190 44.924 45.100 0.024 0.000 0.876 169 G HN 0.669 nan 8.290 nan 0.000 0.535 170 N N 1.067 119.779 118.700 0.020 0.000 3.271 170 N HA 0.473 5.213 4.740 -0.000 0.000 0.303 170 N C 0.397 175.913 175.510 0.009 0.000 1.415 170 N CA -0.423 52.636 53.050 0.015 0.000 1.159 170 N CB 1.144 39.641 38.487 0.017 0.000 1.432 170 N HN 0.285 nan 8.380 nan 0.000 0.521 171 A N 0.000 122.825 122.820 0.009 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.040 52.037 0.005 0.000 0.836 171 A CB 0.000 19.004 19.000 0.007 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486