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 1yre_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPITLQRGAL RLEPLVEADI PELVSLAEAN REALQYMDGP TRPDWYRQSL DATA SEQUENCE AEQREGRALP LAVRLGVQLV GTTRFAEFLP ALPACEIGWT WLDQAQHGSG DATA SEQUENCE LNRMIKYLML KHAFDNLRMV RVQLSTAASN LRAQGAIDKL GAQREGVLRN DATA SEQUENCE HRRLAGGRLD DTFVYSITDH EWPQVKAALE ASF 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.811 176.870 -0.098 0.000 1.165 11 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 11 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 12 P HA 0.463 nan 4.420 nan 0.000 0.271 12 P C -1.220 176.037 177.300 -0.073 0.000 1.218 12 P CA -0.175 62.892 63.100 -0.055 0.000 0.780 12 P CB 0.915 32.595 31.700 -0.034 0.000 0.901 13 I N 0.524 121.040 120.570 -0.089 0.000 2.686 13 I HA 0.392 4.562 4.170 0.000 0.000 0.295 13 I C -0.689 175.378 176.117 -0.083 0.000 1.114 13 I CA -0.316 60.905 61.300 -0.132 0.000 1.038 13 I CB 2.459 40.262 38.000 -0.328 0.000 1.238 13 I HN 0.233 nan 8.210 nan 0.000 0.420 14 T N 7.138 121.651 114.554 -0.069 0.000 2.799 14 T HA 0.692 5.042 4.350 0.000 0.000 0.286 14 T C -0.884 173.786 174.700 -0.051 0.000 0.973 14 T CA -0.368 61.707 62.100 -0.042 0.000 1.035 14 T CB 0.212 69.066 68.868 -0.023 0.000 0.932 14 T HN 0.453 nan 8.240 nan 0.000 0.469 15 L N 4.762 125.969 121.223 -0.028 0.000 2.346 15 L HA 0.627 4.967 4.340 0.000 0.000 0.276 15 L C -0.055 176.822 176.870 0.012 0.000 1.006 15 L CA -0.758 54.075 54.840 -0.011 0.000 0.817 15 L CB 1.996 44.059 42.059 0.006 0.000 1.272 15 L HN 0.594 nan 8.230 nan 0.000 0.421 16 Q N 2.576 122.391 119.800 0.024 0.000 2.340 16 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 16 Q C -1.259 174.764 176.000 0.038 0.000 1.048 16 Q CA -0.930 54.887 55.803 0.024 0.000 0.832 16 Q CB 3.576 32.323 28.738 0.015 0.000 1.373 16 Q HN 0.419 nan 8.270 nan 0.000 0.409 17 R N 0.944 121.461 120.500 0.027 0.000 2.545 17 R HA 0.491 4.831 4.340 0.000 0.000 0.289 17 R C 0.218 176.518 176.300 -0.000 0.000 1.327 17 R CA 0.733 56.846 56.100 0.022 0.000 1.040 17 R CB 0.641 30.955 30.300 0.023 0.000 1.176 17 R HN 0.907 nan 8.270 nan 0.000 0.518 18 G N 2.314 111.116 108.800 0.003 0.000 2.561 18 G HA2 -0.430 3.530 3.960 0.000 0.000 0.289 18 G HA3 -0.430 3.530 3.960 0.000 0.000 0.289 18 G C 0.711 175.608 174.900 -0.005 0.000 1.169 18 G CA 0.210 45.307 45.100 -0.004 0.000 0.980 18 G HN 0.793 nan 8.290 nan 0.000 0.550 19 A N -0.502 122.312 122.820 -0.010 0.000 2.239 19 A HA 0.513 4.833 4.320 0.000 0.000 0.209 19 A C 1.189 178.767 177.584 -0.010 0.000 1.171 19 A CA 1.805 53.837 52.037 -0.009 0.000 0.768 19 A CB -0.158 18.835 19.000 -0.010 0.000 0.790 19 A HN 1.724 nan 8.150 nan 0.000 0.478 20 L N 0.351 121.567 121.223 -0.011 0.000 2.264 20 L HA 0.532 4.873 4.340 0.000 0.000 0.289 20 L C -0.188 176.680 176.870 -0.003 0.000 1.044 20 L CA -0.247 54.587 54.840 -0.010 0.000 0.807 20 L CB 0.722 42.772 42.059 -0.015 0.000 1.192 20 L HN 0.199 nan 8.230 nan 0.000 0.425 21 R N 5.474 125.971 120.500 -0.005 0.000 2.480 21 R HA 0.612 4.952 4.340 0.000 0.000 0.306 21 R C -1.373 174.923 176.300 -0.006 0.000 0.958 21 R CA -0.640 55.458 56.100 -0.004 0.000 0.861 21 R CB 1.560 31.857 30.300 -0.006 0.000 1.171 21 R HN 0.636 nan 8.270 nan 0.000 0.445 22 L N 3.496 124.718 121.223 -0.001 0.000 2.277 22 L HA 0.428 4.768 4.340 0.000 0.000 0.284 22 L C -0.230 176.641 176.870 0.002 0.000 1.028 22 L CA -0.325 54.515 54.840 -0.001 0.000 0.835 22 L CB 1.237 43.302 42.059 0.009 0.000 1.215 22 L HN 0.493 nan 8.230 nan 0.000 0.425 23 E N 4.042 124.240 120.200 -0.002 0.000 2.227 23 E HA 0.418 4.769 4.350 0.000 0.000 0.268 23 E C -2.497 174.106 176.600 0.005 0.000 0.907 23 E CA -2.261 54.138 56.400 -0.002 0.000 0.786 23 E CB 1.832 31.528 29.700 -0.006 0.000 1.191 23 E HN 0.241 nan 8.360 nan 0.000 0.411 24 P HA -0.119 nan 4.420 nan 0.000 0.261 24 P C -0.572 176.734 177.300 0.010 0.000 1.173 24 P CA 0.016 63.123 63.100 0.011 0.000 0.760 24 P CB 0.284 31.985 31.700 0.002 0.000 0.783 25 L N 5.889 127.122 121.223 0.016 0.000 2.456 25 L HA 0.254 4.595 4.340 0.000 0.000 0.272 25 L C -0.185 176.696 176.870 0.019 0.000 1.189 25 L CA 0.215 55.069 54.840 0.024 0.000 0.846 25 L CB 0.365 42.451 42.059 0.044 0.000 1.111 25 L HN 0.240 nan 8.230 nan 0.000 0.475 26 V N 1.757 121.682 119.914 0.018 0.000 3.001 26 V HA 0.555 4.675 4.120 0.000 0.000 0.314 26 V C 0.888 176.993 176.094 0.017 0.000 1.099 26 V CA -0.741 61.567 62.300 0.013 0.000 0.989 26 V CB 1.644 33.470 31.823 0.005 0.000 1.040 26 V HN 0.809 nan 8.190 nan 0.000 0.434 27 E N 1.702 121.912 120.200 0.017 0.000 2.097 27 E HA -0.248 4.102 4.350 0.000 0.000 0.196 27 E C 2.144 178.748 176.600 0.007 0.000 1.000 27 E CA 2.084 58.495 56.400 0.019 0.000 0.804 27 E CB -0.336 29.374 29.700 0.016 0.000 0.740 27 E HN 0.997 nan 8.360 nan 0.000 0.454 28 A N 1.689 124.509 122.820 0.001 0.000 2.024 28 A HA -0.202 4.118 4.320 0.000 0.000 0.220 28 A C 1.636 179.211 177.584 -0.015 0.000 1.164 28 A CA 1.685 53.719 52.037 -0.006 0.000 0.643 28 A CB -0.282 18.715 19.000 -0.004 0.000 0.806 28 A HN 0.109 nan 8.150 nan 0.000 0.451 29 D N -0.041 120.348 120.400 -0.018 0.000 2.269 29 D HA -0.049 4.591 4.640 0.000 0.000 0.208 29 D C 1.794 178.044 176.300 -0.083 0.000 0.963 29 D CA 0.743 54.720 54.000 -0.037 0.000 0.864 29 D CB -0.272 40.513 40.800 -0.026 0.000 0.936 29 D HN 0.580 nan 8.370 nan 0.000 0.505 30 I N 1.406 121.921 120.570 -0.091 0.000 2.142 30 I HA -0.202 3.968 4.170 0.000 0.000 0.240 30 I C -0.542 175.477 176.117 -0.163 0.000 1.078 30 I CA 1.151 62.339 61.300 -0.186 0.000 1.343 30 I CB -1.606 36.350 38.000 -0.074 0.000 1.046 30 I HN -0.020 nan 8.210 nan 0.000 0.405 31 P HA -0.228 nan 4.420 nan 0.000 0.215 31 P C 1.522 178.795 177.300 -0.045 0.000 1.157 31 P CA 1.572 64.644 63.100 -0.047 0.000 0.874 31 P CB -0.037 31.651 31.700 -0.021 0.000 0.790 32 E N -0.458 119.718 120.200 -0.039 0.000 2.077 32 E HA -0.173 4.177 4.350 0.000 0.000 0.193 32 E C 1.949 178.555 176.600 0.010 0.000 0.989 32 E CA 0.892 57.285 56.400 -0.011 0.000 0.800 32 E CB -0.561 29.134 29.700 -0.008 0.000 0.746 32 E HN 0.127 nan 8.360 nan 0.000 0.452 33 L N 0.113 121.307 121.223 -0.049 0.000 2.083 33 L HA -0.187 4.153 4.340 0.000 0.000 0.209 33 L C 2.452 179.385 176.870 0.105 0.000 1.083 33 L CA 0.683 55.544 54.840 0.034 0.000 0.752 33 L CB -0.202 41.728 42.059 -0.214 0.000 0.899 33 L HN 0.112 nan 8.230 nan 0.000 0.433 34 V N -1.537 118.339 119.914 -0.063 0.000 2.379 34 V HA -0.257 3.863 4.120 0.000 0.000 0.245 34 V C 2.615 178.716 176.094 0.011 0.000 1.044 34 V CA 1.884 64.187 62.300 0.004 0.000 1.036 34 V CB -0.103 31.720 31.823 -0.000 0.000 0.664 34 V HN 0.428 nan 8.190 nan 0.000 0.453 35 S N -0.192 115.516 115.700 0.012 0.000 2.368 35 S HA -0.168 4.302 4.470 0.000 0.000 0.225 35 S C 1.951 176.569 174.600 0.030 0.000 1.030 35 S CA 1.756 59.963 58.200 0.012 0.000 0.999 35 S CB -0.312 62.895 63.200 0.012 0.000 0.844 35 S HN 0.403 nan 8.310 nan 0.000 0.459 36 L N 1.939 123.222 121.223 0.100 0.000 2.046 36 L HA 0.102 4.442 4.340 0.000 0.000 0.208 36 L C 2.481 179.386 176.870 0.060 0.000 1.077 36 L CA 2.104 57.048 54.840 0.174 0.000 0.747 36 L CB -1.297 40.963 42.059 0.336 0.000 0.896 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 A N -0.912 121.856 122.820 -0.087 0.000 1.908 37 A HA -0.249 4.072 4.320 0.000 0.000 0.218 37 A C 2.302 179.700 177.584 -0.311 0.000 1.181 37 A CA 1.740 53.458 52.037 -0.532 0.000 0.627 37 A CB -0.766 17.920 19.000 -0.522 0.000 0.818 37 A HN 0.572 nan 8.150 nan 0.000 0.445 38 E N 0.432 120.536 120.200 -0.159 0.000 2.097 38 E HA -0.211 4.139 4.350 0.000 0.000 0.196 38 E C 2.067 178.602 176.600 -0.108 0.000 1.000 38 E CA 1.468 57.796 56.400 -0.120 0.000 0.804 38 E CB -0.334 29.325 29.700 -0.069 0.000 0.740 38 E HN 0.492 nan 8.360 nan 0.000 0.454 39 A N 0.296 123.067 122.820 -0.081 0.000 2.172 39 A HA -0.106 4.214 4.320 0.000 0.000 0.216 39 A C 1.362 178.900 177.584 -0.078 0.000 1.154 39 A CA 1.203 53.204 52.037 -0.059 0.000 0.701 39 A CB -0.343 18.643 19.000 -0.024 0.000 0.789 39 A HN 0.279 nan 8.150 nan 0.000 0.465 40 N N -1.701 116.920 118.700 -0.131 0.000 2.235 40 N HA 0.180 4.921 4.740 0.000 0.000 0.231 40 N C 1.211 176.602 175.510 -0.197 0.000 1.177 40 N CA -0.220 52.742 53.050 -0.147 0.000 0.874 40 N CB 0.196 38.576 38.487 -0.178 0.000 1.097 40 N HN 0.415 nan 8.380 nan 0.000 0.518 41 R N 1.212 121.600 120.500 -0.187 0.000 2.133 41 R HA -0.199 4.141 4.340 0.000 0.000 0.245 41 R C 1.275 177.465 176.300 -0.183 0.000 1.137 41 R CA 1.770 57.752 56.100 -0.196 0.000 0.947 41 R CB 0.061 30.273 30.300 -0.147 0.000 0.865 41 R HN 0.373 nan 8.270 nan 0.000 0.437 42 E N -0.831 119.285 120.200 -0.140 0.000 2.107 42 E HA -0.137 4.213 4.350 0.000 0.000 0.191 42 E C 1.896 178.420 176.600 -0.127 0.000 0.982 42 E CA 0.850 57.170 56.400 -0.133 0.000 0.809 42 E CB -0.051 29.593 29.700 -0.094 0.000 0.756 42 E HN 0.468 nan 8.360 nan 0.000 0.459 43 A N 1.027 123.802 122.820 -0.074 0.000 2.024 43 A HA -0.135 4.185 4.320 0.000 0.000 0.220 43 A C 1.949 179.513 177.584 -0.033 0.000 1.164 43 A CA 0.997 53.039 52.037 0.009 0.000 0.643 43 A CB -0.376 18.683 19.000 0.098 0.000 0.806 43 A HN 0.161 nan 8.150 nan 0.000 0.451 44 L N 0.170 121.300 121.223 -0.155 0.000 2.611 44 L HA -0.032 4.308 4.340 0.000 0.000 0.229 44 L C 2.352 179.084 176.870 -0.230 0.000 1.137 44 L CA 0.533 55.241 54.840 -0.221 0.000 0.901 44 L CB -0.399 41.409 42.059 -0.418 0.000 1.098 44 L HN 0.677 nan 8.230 nan 0.000 0.456 45 Q N -0.217 119.409 119.800 -0.289 0.000 2.297 45 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 45 Q C 0.959 176.709 176.000 -0.417 0.000 0.981 45 Q CA 1.714 57.277 55.803 -0.401 0.000 0.876 45 Q CB -0.405 28.006 28.738 -0.546 0.000 0.921 45 Q HN 0.494 nan 8.270 nan 0.000 0.446 46 Y N 0.371 120.616 120.300 -0.092 0.000 2.468 46 Y HA 0.376 4.926 4.550 0.000 0.000 0.268 46 Y C 0.563 176.412 175.900 -0.085 0.000 1.177 46 Y CA -0.145 57.905 58.100 -0.084 0.000 1.265 46 Y CB 0.371 38.783 38.460 -0.080 0.000 1.103 46 Y HN 0.048 nan 8.280 nan 0.000 0.522 47 M N 0.064 119.658 119.600 -0.010 0.000 2.436 47 M HA 0.270 4.750 4.480 0.000 0.000 0.331 47 M C -1.261 174.962 176.300 -0.129 0.000 1.135 47 M CA -0.698 54.566 55.300 -0.059 0.000 0.987 47 M CB 1.694 34.219 32.600 -0.125 0.000 1.687 47 M HN -0.128 nan 8.290 nan 0.000 0.445 48 D N 1.011 121.364 120.400 -0.079 0.000 2.414 48 D HA 0.603 5.243 4.640 0.000 0.000 0.232 48 D C 0.593 176.813 176.300 -0.134 0.000 1.070 48 D CA 0.748 54.699 54.000 -0.082 0.000 0.839 48 D CB 0.980 41.785 40.800 0.008 0.000 1.079 48 D HN 0.792 nan 8.370 nan 0.000 0.521 49 G N 4.968 113.609 108.800 -0.264 0.000 2.612 49 G HA2 -0.206 3.754 3.960 0.000 0.000 0.200 49 G HA3 -0.206 3.754 3.960 0.000 0.000 0.200 49 G C -1.315 173.207 174.900 -0.630 0.000 1.053 49 G CA -0.024 44.874 45.100 -0.338 0.000 0.707 49 G HN 0.536 nan 8.290 nan 0.000 0.497 50 P HA 0.014 nan 4.420 nan 0.000 0.223 50 P C 1.865 178.988 177.300 -0.294 0.000 1.144 50 P CA 2.273 64.719 63.100 -1.090 0.000 0.783 50 P CB -0.354 30.638 31.700 -1.180 0.000 0.771 51 T N -4.185 110.208 114.554 -0.268 0.000 3.194 51 T HA 0.155 4.505 4.350 0.000 0.000 0.251 51 T C 0.671 175.389 174.700 0.030 0.000 1.132 51 T CA -0.104 61.927 62.100 -0.115 0.000 1.028 51 T CB -0.311 68.460 68.868 -0.162 0.000 0.976 51 T HN 0.042 nan 8.240 nan 0.000 0.535 52 R N 0.620 121.199 120.500 0.132 0.000 2.686 52 R HA 0.372 4.712 4.340 0.000 0.000 0.283 52 R C -2.479 174.037 176.300 0.361 0.000 0.978 52 R CA -2.314 53.893 56.100 0.178 0.000 0.897 52 R CB 1.729 32.098 30.300 0.114 0.000 1.192 52 R HN -0.122 nan 8.270 nan 0.000 0.457 53 P HA -0.193 nan 4.420 nan 0.000 0.219 53 P C 0.354 177.868 177.300 0.356 0.000 1.146 53 P CA 1.234 64.541 63.100 0.345 0.000 0.808 53 P CB 0.186 31.989 31.700 0.172 0.000 0.779 54 D N -1.597 118.951 120.400 0.247 0.000 2.178 54 D HA -0.209 4.432 4.640 0.000 0.000 0.201 54 D C 1.939 178.356 176.300 0.195 0.000 0.980 54 D CA 0.773 54.882 54.000 0.182 0.000 0.842 54 D CB -1.131 39.745 40.800 0.128 0.000 0.948 54 D HN 0.274 nan 8.370 nan 0.000 0.472 55 W N 1.218 122.519 121.300 0.003 0.000 2.363 55 W HA -0.182 4.478 4.660 0.000 0.000 0.296 55 W C 1.818 178.195 176.519 -0.236 0.000 1.212 55 W CA 1.259 58.513 57.345 -0.153 0.000 1.260 55 W CB -0.316 28.996 29.460 -0.247 0.000 1.131 55 W HN -0.103 nan 8.180 nan 0.000 0.530 56 Y N -0.023 120.462 120.300 0.308 0.000 2.220 56 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 56 Y C 2.618 178.525 175.900 0.012 0.000 1.129 56 Y CA 1.684 59.867 58.100 0.138 0.000 1.161 56 Y CB -0.921 37.668 38.460 0.215 0.000 0.997 56 Y HN -0.220 nan 8.280 nan 0.000 0.522 57 R N 0.121 120.733 120.500 0.186 0.000 2.081 57 R HA -0.203 4.137 4.340 0.000 0.000 0.235 57 R C 2.128 178.428 176.300 0.000 0.000 1.131 57 R CA 1.457 57.608 56.100 0.085 0.000 0.960 57 R CB -0.561 29.794 30.300 0.091 0.000 0.856 57 R HN 0.312 nan 8.270 nan 0.000 0.436 58 Q N 1.505 121.282 119.800 -0.038 0.000 2.077 58 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 58 Q C 2.024 177.909 176.000 -0.191 0.000 0.989 58 Q CA 2.683 58.416 55.803 -0.117 0.000 0.853 58 Q CB -0.295 28.349 28.738 -0.156 0.000 0.907 58 Q HN 0.387 nan 8.270 nan 0.000 0.418 59 S N -0.930 114.612 115.700 -0.264 0.000 2.402 59 S HA -0.076 4.394 4.470 0.000 0.000 0.229 59 S C 1.939 176.440 174.600 -0.165 0.000 1.021 59 S CA 1.115 59.130 58.200 -0.308 0.000 0.974 59 S CB -0.477 62.478 63.200 -0.408 0.000 0.800 59 S HN 0.449 nan 8.310 nan 0.000 0.484 60 L N 1.291 122.462 121.223 -0.085 0.000 2.131 60 L HA 0.117 4.457 4.340 0.000 0.000 0.206 60 L C 3.205 180.049 176.870 -0.043 0.000 1.087 60 L CA 0.847 55.662 54.840 -0.042 0.000 0.767 60 L CB -0.987 41.071 42.059 -0.003 0.000 0.917 60 L HN 0.417 nan 8.230 nan 0.000 0.441 61 A N 0.650 123.441 122.820 -0.048 0.000 1.873 61 A HA -0.279 4.041 4.320 0.000 0.000 0.218 61 A C 2.184 179.735 177.584 -0.055 0.000 1.193 61 A CA 2.134 54.144 52.037 -0.044 0.000 0.629 61 A CB -0.634 18.340 19.000 -0.044 0.000 0.826 61 A HN 0.469 nan 8.150 nan 0.000 0.447 62 E N -0.992 119.156 120.200 -0.087 0.000 2.118 62 E HA -0.272 4.078 4.350 0.000 0.000 0.195 62 E C 2.276 178.845 176.600 -0.050 0.000 0.992 62 E CA 1.333 57.680 56.400 -0.089 0.000 0.804 62 E CB -0.173 29.430 29.700 -0.162 0.000 0.741 62 E HN 0.831 nan 8.360 nan 0.000 0.458 63 Q N 1.049 120.818 119.800 -0.051 0.000 2.084 63 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 63 Q C 2.140 178.131 176.000 -0.014 0.000 0.978 63 Q CA 1.222 57.014 55.803 -0.018 0.000 0.844 63 Q CB 0.074 28.799 28.738 -0.022 0.000 0.898 63 Q HN 0.137 nan 8.270 nan 0.000 0.426 64 R N 0.158 120.646 120.500 -0.021 0.000 2.091 64 R HA -0.175 4.165 4.340 0.000 0.000 0.238 64 R C 1.820 178.109 176.300 -0.017 0.000 1.136 64 R CA 1.593 57.682 56.100 -0.018 0.000 0.959 64 R CB -0.113 30.176 30.300 -0.017 0.000 0.856 64 R HN 0.234 nan 8.270 nan 0.000 0.437 65 E N -0.383 119.807 120.200 -0.017 0.000 2.512 65 E HA 0.006 4.356 4.350 0.000 0.000 0.195 65 E C 0.538 177.137 176.600 -0.002 0.000 1.083 65 E CA 0.583 56.976 56.400 -0.012 0.000 0.873 65 E CB 0.060 29.750 29.700 -0.016 0.000 0.897 65 E HN 0.460 nan 8.360 nan 0.000 0.514 66 G N 0.990 109.790 108.800 -0.000 0.000 2.203 66 G HA2 -0.389 3.571 3.960 0.000 0.000 0.263 66 G HA3 -0.389 3.571 3.960 0.000 0.000 0.263 66 G C 0.917 175.866 174.900 0.082 0.000 1.012 66 G CA 0.683 45.785 45.100 0.004 0.000 0.749 66 G HN 0.387 nan 8.290 nan 0.000 0.512 67 R N -0.477 120.094 120.500 0.117 0.000 2.397 67 R HA 0.593 4.933 4.340 0.000 0.000 0.241 67 R C 0.914 177.299 176.300 0.142 0.000 0.914 67 R CA 0.832 57.046 56.100 0.190 0.000 1.071 67 R CB 0.695 31.018 30.300 0.037 0.000 1.116 67 R HN 0.748 nan 8.270 nan 0.000 0.524 68 A N 0.487 123.405 122.820 0.164 0.000 2.606 68 A HA 0.582 4.902 4.320 0.000 0.000 0.293 68 A C -1.510 176.176 177.584 0.169 0.000 1.082 68 A CA -0.646 51.406 52.037 0.025 0.000 0.685 68 A CB 1.312 20.166 19.000 -0.245 0.000 1.284 68 A HN 0.115 nan 8.150 nan 0.000 0.408 69 L N 2.340 123.685 121.223 0.203 0.000 2.457 69 L HA 0.366 4.706 4.340 0.000 0.000 0.252 69 L C -2.457 174.505 176.870 0.153 0.000 1.132 69 L CA -1.588 53.377 54.840 0.210 0.000 0.938 69 L CB 1.652 43.902 42.059 0.318 0.000 1.246 69 L HN 0.478 nan 8.230 nan 0.000 0.476 70 P HA 0.387 nan 4.420 nan 0.000 0.279 70 P C -0.919 176.394 177.300 0.022 0.000 1.252 70 P CA -0.319 62.766 63.100 -0.026 0.000 0.811 70 P CB 1.891 33.537 31.700 -0.090 0.000 1.035 71 L N 0.746 121.976 121.223 0.012 0.000 2.401 71 L HA 0.662 5.002 4.340 0.000 0.000 0.266 71 L C 0.078 176.946 176.870 -0.003 0.000 0.991 71 L CA -1.189 53.658 54.840 0.013 0.000 0.818 71 L CB 2.191 44.255 42.059 0.008 0.000 1.321 71 L HN 0.328 nan 8.230 nan 0.000 0.413 72 A N 2.414 125.230 122.820 -0.008 0.000 2.301 72 A HA 0.644 4.965 4.320 0.000 0.000 0.298 72 A C -0.402 177.155 177.584 -0.044 0.000 1.185 72 A CA -0.413 51.606 52.037 -0.030 0.000 0.830 72 A CB 0.803 19.791 19.000 -0.020 0.000 1.112 72 A HN 0.401 nan 8.150 nan 0.000 0.508 73 V N 4.545 124.412 119.914 -0.077 0.000 2.348 73 V HA 0.317 4.437 4.120 0.000 0.000 0.270 73 V C 0.413 176.473 176.094 -0.057 0.000 1.037 73 V CA -0.109 62.151 62.300 -0.067 0.000 0.872 73 V CB 0.253 32.022 31.823 -0.090 0.000 1.002 73 V HN 0.889 nan 8.190 nan 0.000 0.464 74 R N 4.212 124.691 120.500 -0.034 0.000 2.494 74 R HA 0.611 4.951 4.340 0.000 0.000 0.305 74 R C -1.360 174.929 176.300 -0.018 0.000 0.959 74 R CA -0.949 55.135 56.100 -0.026 0.000 0.864 74 R CB 2.094 32.382 30.300 -0.020 0.000 1.159 74 R HN 0.434 nan 8.270 nan 0.000 0.446 75 L N 3.266 124.479 121.223 -0.016 0.000 2.324 75 L HA 0.398 4.738 4.340 0.000 0.000 0.274 75 L C 0.677 177.542 176.870 -0.009 0.000 1.012 75 L CA 0.808 55.641 54.840 -0.012 0.000 0.859 75 L CB 0.887 42.941 42.059 -0.009 0.000 1.224 75 L HN 0.929 nan 8.230 nan 0.000 0.429 76 G N 3.367 112.162 108.800 -0.008 0.000 2.591 76 G HA2 -0.326 3.634 3.960 0.000 0.000 0.298 76 G HA3 -0.326 3.634 3.960 0.000 0.000 0.298 76 G C 0.912 175.809 174.900 -0.006 0.000 1.195 76 G CA 0.952 46.048 45.100 -0.006 0.000 0.989 76 G HN 1.272 nan 8.290 nan 0.000 0.551 77 V N -1.485 118.426 119.914 -0.005 0.000 2.871 77 V HA 0.371 4.491 4.120 0.000 0.000 0.256 77 V C 1.153 177.244 176.094 -0.006 0.000 1.082 77 V CA 2.568 64.865 62.300 -0.005 0.000 1.105 77 V CB -0.123 31.698 31.823 -0.003 0.000 0.713 77 V HN 0.880 nan 8.190 nan 0.000 0.473 78 Q N 1.249 121.045 119.800 -0.006 0.000 2.274 78 Q HA 0.484 4.824 4.340 0.000 0.000 0.256 78 Q C -0.757 175.236 176.000 -0.011 0.000 0.927 78 Q CA -0.660 55.140 55.803 -0.005 0.000 0.939 78 Q CB 1.346 30.083 28.738 -0.001 0.000 1.201 78 Q HN 0.561 nan 8.270 nan 0.000 0.426 79 L N 5.589 126.804 121.223 -0.013 0.000 2.433 79 L HA 0.166 4.506 4.340 0.000 0.000 0.275 79 L C 0.152 177.004 176.870 -0.029 0.000 1.128 79 L CA 0.508 55.332 54.840 -0.028 0.000 0.875 79 L CB 0.786 42.829 42.059 -0.027 0.000 1.171 79 L HN 0.706 nan 8.230 nan 0.000 0.463 80 V N 2.471 122.350 119.914 -0.058 0.000 3.477 80 V HA 0.859 4.979 4.120 0.000 0.000 0.297 80 V C 0.597 176.597 176.094 -0.156 0.000 1.433 80 V CA 0.498 62.769 62.300 -0.047 0.000 1.052 80 V CB -0.520 31.294 31.823 -0.015 0.000 0.895 80 V HN 1.054 nan 8.190 nan 0.000 0.438 81 G N -0.541 108.063 108.800 -0.327 0.000 2.350 81 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 81 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 81 G C -0.843 173.726 174.900 -0.552 0.000 1.313 81 G CA 0.274 44.927 45.100 -0.745 0.000 0.903 81 G HN 0.734 nan 8.290 nan 0.000 0.490 82 T N -1.737 112.468 114.554 -0.582 0.000 2.821 82 T HA 0.799 5.149 4.350 0.000 0.000 0.306 82 T C -1.003 173.637 174.700 -0.100 0.000 1.313 82 T CA 0.834 62.793 62.100 -0.235 0.000 1.012 82 T CB 1.860 70.701 68.868 -0.045 0.000 1.298 82 T HN 1.778 nan 8.240 nan 0.000 0.502 83 T N 1.002 115.544 114.554 -0.019 0.000 2.718 83 T HA 0.690 5.040 4.350 0.000 0.000 0.306 83 T C -2.056 172.630 174.700 -0.024 0.000 1.485 83 T CA -0.675 61.433 62.100 0.013 0.000 0.997 83 T CB 1.659 70.497 68.868 -0.049 0.000 1.504 83 T HN 0.819 nan 8.240 nan 0.000 0.497 84 R N 1.119 121.596 120.500 -0.038 0.000 2.594 84 R HA 0.582 4.922 4.340 0.000 0.000 0.265 84 R C -1.751 174.460 176.300 -0.149 0.000 1.070 84 R CA -0.620 55.434 56.100 -0.077 0.000 0.909 84 R CB 1.101 31.342 30.300 -0.099 0.000 1.243 84 R HN 0.499 nan 8.270 nan 0.000 0.455 85 F N 2.286 122.231 119.950 -0.008 0.000 2.404 85 F HA 0.788 5.315 4.527 0.000 0.000 0.339 85 F C 0.729 176.297 175.800 -0.387 0.000 1.105 85 F CA -0.004 57.963 58.000 -0.055 0.000 1.087 85 F CB 1.995 41.068 39.000 0.122 0.000 1.143 85 F HN 0.701 nan 8.300 nan 0.000 0.491 86 A N 0.607 123.148 122.820 -0.465 0.000 2.594 86 A HA 0.636 4.956 4.320 0.000 0.000 0.307 86 A C -0.590 176.539 177.584 -0.760 0.000 1.203 86 A CA -0.888 50.618 52.037 -0.886 0.000 0.644 86 A CB 0.614 19.053 19.000 -0.936 0.000 1.349 86 A HN 0.586 nan 8.150 nan 0.000 0.510 87 E N -0.607 119.286 120.200 -0.513 0.000 2.199 87 E HA -0.195 4.155 4.350 0.000 0.000 0.208 87 E C -0.965 175.509 176.600 -0.211 0.000 1.310 87 E CA 1.020 57.290 56.400 -0.218 0.000 0.709 87 E CB -1.868 27.838 29.700 0.010 0.000 1.127 87 E HN 0.445 nan 8.360 nan 0.000 0.354 88 F N -0.051 119.902 119.950 0.004 0.000 2.572 88 F HA 0.104 4.631 4.527 0.000 0.000 0.370 88 F C 1.638 177.432 175.800 -0.009 0.000 1.103 88 F CA -0.157 57.836 58.000 -0.012 0.000 1.286 88 F CB 0.477 39.453 39.000 -0.039 0.000 1.105 88 F HN 0.045 nan 8.300 nan 0.000 0.583 89 L N 5.923 127.254 121.223 0.180 0.000 2.387 89 L HA 0.241 4.581 4.340 0.000 0.000 0.259 89 L C -1.918 174.994 176.870 0.070 0.000 1.050 89 L CA -1.621 53.277 54.840 0.097 0.000 0.922 89 L CB 1.129 43.227 42.059 0.066 0.000 1.280 89 L HN 0.400 nan 8.230 nan 0.000 0.449 90 P HA -0.209 nan 4.420 nan 0.000 0.216 90 P C 1.505 178.799 177.300 -0.010 0.000 1.150 90 P CA 1.145 64.245 63.100 -0.001 0.000 0.843 90 P CB 0.379 32.072 31.700 -0.012 0.000 0.787 91 A N -1.600 121.222 122.820 0.003 0.000 2.178 91 A HA -0.105 4.215 4.320 0.000 0.000 0.218 91 A C 1.966 179.550 177.584 -0.000 0.000 1.157 91 A CA 1.144 53.181 52.037 -0.000 0.000 0.689 91 A CB -1.312 17.691 19.000 0.006 0.000 0.787 91 A HN 0.153 nan 8.150 nan 0.000 0.465 92 L N -0.451 120.774 121.223 0.003 0.000 2.187 92 L HA 0.136 4.476 4.340 0.000 0.000 0.197 92 L C -1.362 175.502 176.870 -0.010 0.000 1.090 92 L CA -0.020 54.821 54.840 0.003 0.000 0.781 92 L CB -1.287 40.780 42.059 0.014 0.000 0.956 92 L HN 0.198 nan 8.230 nan 0.000 0.463 93 P HA 0.424 nan 4.420 nan 0.000 0.282 93 P C -1.164 176.130 177.300 -0.011 0.000 1.259 93 P CA -0.122 62.965 63.100 -0.021 0.000 0.826 93 P CB 1.824 33.489 31.700 -0.060 0.000 1.064 94 A N 0.320 123.156 122.820 0.026 0.000 2.587 94 A HA 0.793 5.113 4.320 0.000 0.000 0.293 94 A C -0.681 176.965 177.584 0.104 0.000 1.087 94 A CA -0.315 51.741 52.037 0.031 0.000 0.692 94 A CB 0.937 19.960 19.000 0.037 0.000 1.291 94 A HN 0.887 nan 8.150 nan 0.000 0.407 95 C N -0.588 118.755 119.300 0.072 0.000 3.332 95 C HA 0.887 5.347 4.460 0.000 0.000 0.329 95 C C -0.757 174.265 174.990 0.054 0.000 1.434 95 C CA -0.550 58.514 59.018 0.077 0.000 1.314 95 C CB 0.848 28.712 27.740 0.207 0.000 1.664 95 C HN 1.188 nan 8.230 nan 0.000 0.457 96 E N 0.125 120.361 120.200 0.061 0.000 2.202 96 E HA 0.773 5.123 4.350 0.000 0.000 0.272 96 E C -1.417 175.303 176.600 0.198 0.000 0.951 96 E CA -0.660 55.824 56.400 0.141 0.000 0.813 96 E CB 1.416 31.262 29.700 0.243 0.000 1.151 96 E HN 0.641 nan 8.360 nan 0.000 0.398 97 I N 3.357 123.996 120.570 0.115 0.000 2.406 97 I HA 0.624 4.794 4.170 0.000 0.000 0.290 97 I C 0.418 176.550 176.117 0.025 0.000 0.999 97 I CA -0.163 61.160 61.300 0.038 0.000 1.124 97 I CB 1.729 39.671 38.000 -0.097 0.000 1.289 97 I HN 0.755 nan 8.210 nan 0.000 0.441 98 G N 3.431 112.318 108.800 0.144 0.000 2.392 98 G HA2 0.151 4.111 3.960 0.000 0.000 0.260 98 G HA3 0.151 4.111 3.960 0.000 0.000 0.260 98 G C -1.335 173.752 174.900 0.311 0.000 1.226 98 G CA -0.710 44.358 45.100 -0.053 0.000 0.913 98 G HN 0.623 nan 8.290 nan 0.000 0.483 99 W N 0.494 121.846 121.300 0.088 0.000 6.170 99 W HA -0.196 4.464 4.660 0.000 0.000 0.394 99 W C -0.116 176.576 176.519 0.290 0.000 1.480 99 W CA 0.908 58.399 57.345 0.243 0.000 1.027 99 W CB -2.690 26.796 29.460 0.043 0.000 2.638 99 W HN 0.502 nan 8.180 nan 0.000 1.547 100 T N 1.965 116.699 114.554 0.299 0.000 2.767 100 T HA 0.510 4.860 4.350 0.000 0.000 0.288 100 T C 0.110 174.995 174.700 0.307 0.000 0.963 100 T CA -0.117 62.109 62.100 0.210 0.000 1.019 100 T CB 1.537 70.457 68.868 0.086 0.000 0.923 100 T HN 0.298 nan 8.240 nan 0.000 0.468 101 W N 3.119 124.522 121.300 0.172 0.000 3.107 101 W HA 0.751 5.411 4.660 0.000 0.000 0.331 101 W C -2.620 173.992 176.519 0.156 0.000 1.204 101 W CA -1.397 56.027 57.345 0.132 0.000 1.184 101 W CB 0.738 30.253 29.460 0.091 0.000 1.421 101 W HN 0.409 nan 8.180 nan 0.000 0.544 102 L N 2.084 123.618 121.223 0.518 0.000 2.401 102 L HA 0.211 4.551 4.340 0.000 0.000 0.266 102 L C -0.201 176.977 176.870 0.514 0.000 0.991 102 L CA -0.862 54.181 54.840 0.339 0.000 0.818 102 L CB 2.198 44.431 42.059 0.291 0.000 1.321 102 L HN 0.483 nan 8.230 nan 0.000 0.413 103 D N 1.667 122.263 120.400 0.326 0.000 2.525 103 D HA -0.095 4.545 4.640 0.000 0.000 0.235 103 D C 1.097 177.341 176.300 -0.093 0.000 1.137 103 D CA 0.072 54.196 54.000 0.207 0.000 0.868 103 D CB 1.031 41.913 40.800 0.138 0.000 1.180 103 D HN 0.535 nan 8.370 nan 0.000 0.465 104 Q N 3.630 123.265 119.800 -0.275 0.000 2.436 104 Q HA -0.128 4.213 4.340 0.000 0.000 0.209 104 Q C 1.442 177.180 176.000 -0.436 0.000 0.965 104 Q CA 1.296 56.630 55.803 -0.782 0.000 0.910 104 Q CB -0.502 27.976 28.738 -0.435 0.000 0.980 104 Q HN 0.514 nan 8.270 nan 0.000 0.491 105 A N 0.798 123.506 122.820 -0.186 0.000 2.178 105 A HA -0.115 4.205 4.320 0.000 0.000 0.218 105 A C 1.774 179.330 177.584 -0.047 0.000 1.157 105 A CA 1.081 53.067 52.037 -0.085 0.000 0.689 105 A CB -0.102 18.875 19.000 -0.037 0.000 0.787 105 A HN 0.316 nan 8.150 nan 0.000 0.465 106 Q N -0.325 119.445 119.800 -0.050 0.000 2.282 106 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 106 Q C -0.473 175.627 176.000 0.167 0.000 0.878 106 Q CA 0.143 55.982 55.803 0.059 0.000 0.944 106 Q CB -0.050 28.741 28.738 0.088 0.000 1.100 106 Q HN 0.851 nan 8.270 nan 0.000 0.509 107 H N -0.462 118.640 119.070 0.054 0.000 2.722 107 H HA 0.282 4.838 4.556 0.000 0.000 0.328 107 H C 1.062 176.415 175.328 0.043 0.000 1.067 107 H CA 0.221 56.301 56.048 0.053 0.000 1.447 107 H CB 0.768 30.564 29.762 0.057 0.000 1.469 107 H HN 0.356 nan 8.280 nan 0.000 0.544 108 G N 1.787 110.684 108.800 0.161 0.000 2.199 108 G HA2 -0.418 3.542 3.960 0.000 0.000 0.254 108 G HA3 -0.418 3.542 3.960 0.000 0.000 0.254 108 G C 1.385 176.334 174.900 0.083 0.000 0.982 108 G CA 0.625 45.786 45.100 0.101 0.000 0.632 108 G HN 0.668 nan 8.290 nan 0.000 0.529 109 S N 0.006 115.759 115.700 0.088 0.000 2.522 109 S HA 0.379 4.849 4.470 0.000 0.000 0.227 109 S C 2.402 177.038 174.600 0.060 0.000 0.986 109 S CA 1.651 59.889 58.200 0.063 0.000 0.929 109 S CB 0.015 63.247 63.200 0.055 0.000 0.769 109 S HN 2.445 nan 8.310 nan 0.000 0.529 110 G N 0.763 109.609 108.800 0.077 0.000 2.199 110 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 110 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 110 G C 0.580 175.519 174.900 0.064 0.000 0.982 110 G CA 0.419 45.573 45.100 0.089 0.000 0.632 110 G HN 0.659 nan 8.290 nan 0.000 0.529 111 L N 1.812 123.065 121.223 0.050 0.000 1.990 111 L HA -0.006 4.334 4.340 0.000 0.000 0.213 111 L C 2.296 179.202 176.870 0.060 0.000 1.072 111 L CA 3.308 58.171 54.840 0.038 0.000 0.755 111 L CB -0.958 41.129 42.059 0.046 0.000 0.889 111 L HN 0.408 nan 8.230 nan 0.000 0.432 112 N N -0.306 118.441 118.700 0.077 0.000 2.069 112 N HA -0.225 4.515 4.740 0.000 0.000 0.191 112 N C 1.924 177.501 175.510 0.111 0.000 1.031 112 N CA 1.935 55.031 53.050 0.075 0.000 0.852 112 N CB -0.097 38.422 38.487 0.054 0.000 1.018 112 N HN 0.434 nan 8.380 nan 0.000 0.423 113 R N -0.635 119.955 120.500 0.151 0.000 2.081 113 R HA -0.129 4.211 4.340 0.000 0.000 0.235 113 R C 2.090 178.597 176.300 0.346 0.000 1.131 113 R CA 1.571 57.821 56.100 0.250 0.000 0.960 113 R CB -0.533 29.952 30.300 0.308 0.000 0.856 113 R HN 0.303 nan 8.270 nan 0.000 0.436 114 M N 1.433 121.160 119.600 0.211 0.000 2.086 114 M HA -0.069 4.411 4.480 0.000 0.000 0.261 114 M C 2.035 178.455 176.300 0.200 0.000 1.067 114 M CA 1.525 56.891 55.300 0.110 0.000 1.116 114 M CB -0.256 32.250 32.600 -0.158 0.000 1.348 114 M HN 0.077 nan 8.290 nan 0.000 0.407 115 I N 0.018 120.662 120.570 0.124 0.000 2.118 115 I HA -0.379 3.791 4.170 0.000 0.000 0.241 115 I C 2.176 178.364 176.117 0.118 0.000 1.070 115 I CA 1.354 62.709 61.300 0.092 0.000 1.327 115 I CB -0.596 37.428 38.000 0.041 0.000 1.034 115 I HN 0.235 nan 8.210 nan 0.000 0.405 116 K N 0.022 120.506 120.400 0.141 0.000 2.103 116 K HA -0.243 4.078 4.320 0.000 0.000 0.207 116 K C 2.063 178.813 176.600 0.250 0.000 1.048 116 K CA 1.659 58.035 56.287 0.148 0.000 0.930 116 K CB -0.792 31.790 32.500 0.138 0.000 0.716 116 K HN 0.422 nan 8.250 nan 0.000 0.444 117 Y N 1.876 122.329 120.300 0.256 0.000 2.200 117 Y HA -0.143 4.408 4.550 0.000 0.000 0.290 117 Y C 2.042 178.128 175.900 0.310 0.000 1.137 117 Y CA 1.260 59.576 58.100 0.360 0.000 1.163 117 Y CB -0.318 38.431 38.460 0.482 0.000 0.988 117 Y HN -0.110 nan 8.280 nan 0.000 0.518 118 L N -0.518 120.820 121.223 0.192 0.000 2.083 118 L HA -0.245 4.095 4.340 0.000 0.000 0.209 118 L C 2.526 179.446 176.870 0.083 0.000 1.083 118 L CA 1.577 56.467 54.840 0.084 0.000 0.752 118 L CB -0.507 41.638 42.059 0.142 0.000 0.899 118 L HN 0.329 nan 8.230 nan 0.000 0.433 119 M N -0.742 118.921 119.600 0.104 0.000 2.156 119 M HA -0.160 4.320 4.480 0.000 0.000 0.264 119 M C 2.266 178.667 176.300 0.169 0.000 1.067 119 M CA 1.649 57.056 55.300 0.177 0.000 1.131 119 M CB -0.182 32.360 32.600 -0.097 0.000 1.368 119 M HN 0.197 nan 8.290 nan 0.000 0.416 120 L N -0.273 120.953 121.223 0.005 0.000 2.093 120 L HA -0.203 4.137 4.340 0.000 0.000 0.208 120 L C 2.537 179.120 176.870 -0.479 0.000 1.085 120 L CA 1.201 55.910 54.840 -0.219 0.000 0.755 120 L CB -0.577 41.419 42.059 -0.105 0.000 0.904 120 L HN 0.277 nan 8.230 nan 0.000 0.435 121 K N -0.632 119.609 120.400 -0.264 0.000 2.057 121 K HA -0.261 4.060 4.320 0.000 0.000 0.207 121 K C 2.219 178.784 176.600 -0.058 0.000 1.049 121 K CA 1.589 57.816 56.287 -0.099 0.000 0.931 121 K CB -0.082 32.352 32.500 -0.110 0.000 0.714 121 K HN 0.246 nan 8.250 nan 0.000 0.440 122 H N 0.123 119.141 119.070 -0.088 0.000 2.319 122 H HA -0.074 4.482 4.556 0.000 0.000 0.299 122 H C 1.678 176.889 175.328 -0.194 0.000 1.092 122 H CA 2.144 58.137 56.048 -0.092 0.000 1.302 122 H CB -0.250 29.492 29.762 -0.033 0.000 1.373 122 H HN 0.316 nan 8.280 nan 0.000 0.497 123 A N -0.302 122.349 122.820 -0.281 0.000 1.883 123 A HA -0.156 4.164 4.320 0.000 0.000 0.217 123 A C 2.153 179.384 177.584 -0.587 0.000 1.186 123 A CA 1.890 53.634 52.037 -0.489 0.000 0.624 123 A CB -0.975 17.709 19.000 -0.527 0.000 0.822 123 A HN 0.443 nan 8.150 nan 0.000 0.444 124 F N -0.152 119.510 119.950 -0.480 0.000 2.220 124 F HA 0.037 4.564 4.527 0.000 0.000 0.290 124 F C 2.052 177.697 175.800 -0.259 0.000 1.080 124 F CA 1.161 58.872 58.000 -0.483 0.000 1.318 124 F CB -0.361 38.007 39.000 -1.053 0.000 1.063 124 F HN 0.153 nan 8.300 nan 0.000 0.498 125 D N -0.429 119.961 120.400 -0.016 0.000 2.162 125 D HA -0.060 4.580 4.640 0.000 0.000 0.203 125 D C 1.533 177.817 176.300 -0.027 0.000 0.967 125 D CA 1.126 55.170 54.000 0.075 0.000 0.840 125 D CB -0.370 40.532 40.800 0.170 0.000 0.972 125 D HN 0.318 nan 8.370 nan 0.000 0.482 126 N N -0.512 118.094 118.700 -0.158 0.000 2.428 126 N HA 0.156 4.896 4.740 0.000 0.000 0.181 126 N C 1.699 177.032 175.510 -0.295 0.000 1.028 126 N CA 0.107 53.023 53.050 -0.223 0.000 0.877 126 N CB 0.387 38.705 38.487 -0.282 0.000 1.064 126 N HN -0.038 nan 8.380 nan 0.000 0.434 127 L N -0.069 120.888 121.223 -0.444 0.000 2.341 127 L HA 0.201 4.541 4.340 0.000 0.000 0.214 127 L C 0.337 177.067 176.870 -0.233 0.000 1.115 127 L CA 0.258 54.872 54.840 -0.376 0.000 0.820 127 L CB 0.181 41.951 42.059 -0.482 0.000 0.944 127 L HN 0.130 nan 8.230 nan 0.000 0.452 128 R N -1.325 119.068 120.500 -0.179 0.000 3.862 128 R HA -0.108 4.232 4.340 0.000 0.000 0.398 128 R C -0.130 176.131 176.300 -0.066 0.000 1.110 128 R CA 0.346 56.399 56.100 -0.077 0.000 1.010 128 R CB -1.851 28.408 30.300 -0.068 0.000 1.613 128 R HN 0.087 nan 8.270 nan 0.000 0.530 129 M N -0.228 119.275 119.600 -0.161 0.000 2.245 129 M HA -0.036 4.444 4.480 0.000 0.000 0.335 129 M C 1.729 178.044 176.300 0.025 0.000 1.155 129 M CA 0.662 55.856 55.300 -0.175 0.000 1.055 129 M CB 0.257 32.583 32.600 -0.456 0.000 1.670 129 M HN -0.012 nan 8.290 nan 0.000 0.447 130 V N 2.525 122.461 119.914 0.037 0.000 3.471 130 V HA 0.103 4.223 4.120 0.000 0.000 0.258 130 V C 0.767 176.957 176.094 0.160 0.000 1.192 130 V CA 0.815 63.166 62.300 0.085 0.000 1.116 130 V CB 0.015 31.846 31.823 0.014 0.000 0.792 130 V HN 0.854 nan 8.190 nan 0.000 0.459 131 R N -0.453 120.119 120.500 0.120 0.000 2.584 131 R HA 0.560 4.900 4.340 0.000 0.000 0.276 131 R C -2.329 173.987 176.300 0.026 0.000 1.046 131 R CA -0.361 55.821 56.100 0.138 0.000 0.906 131 R CB 2.385 32.736 30.300 0.085 0.000 1.215 131 R HN -0.045 nan 8.270 nan 0.000 0.449 132 V N 3.998 123.972 119.914 0.101 0.000 2.483 132 V HA 0.324 4.444 4.120 0.000 0.000 0.297 132 V C -0.416 175.738 176.094 0.099 0.000 1.027 132 V CA -0.725 61.582 62.300 0.012 0.000 0.855 132 V CB 1.587 33.342 31.823 -0.114 0.000 0.995 132 V HN 0.780 nan 8.190 nan 0.000 0.424 133 Q N 3.808 123.654 119.800 0.077 0.000 2.222 133 Q HA 0.791 5.131 4.340 0.000 0.000 0.252 133 Q C -1.688 174.353 176.000 0.069 0.000 0.926 133 Q CA -0.533 55.324 55.803 0.090 0.000 0.899 133 Q CB 1.659 30.442 28.738 0.075 0.000 1.250 133 Q HN 0.689 nan 8.270 nan 0.000 0.441 134 L N 1.436 122.710 121.223 0.085 0.000 2.388 134 L HA 0.639 4.979 4.340 0.000 0.000 0.264 134 L C -0.908 176.014 176.870 0.088 0.000 0.998 134 L CA -0.469 54.383 54.840 0.019 0.000 0.817 134 L CB 2.702 44.748 42.059 -0.022 0.000 1.338 134 L HN 0.584 nan 8.230 nan 0.000 0.414 135 S N -0.243 115.449 115.700 -0.013 0.000 2.556 135 S HA 0.831 5.301 4.470 0.000 0.000 0.271 135 S C -1.049 173.542 174.600 -0.016 0.000 1.135 135 S CA -0.598 57.633 58.200 0.052 0.000 0.858 135 S CB 2.349 65.521 63.200 -0.046 0.000 1.114 135 S HN 0.677 nan 8.310 nan 0.000 0.468 136 T N 0.478 115.063 114.554 0.053 0.000 2.749 136 T HA 0.659 5.009 4.350 0.000 0.000 0.310 136 T C -1.364 173.283 174.700 -0.088 0.000 1.496 136 T CA -0.206 61.867 62.100 -0.045 0.000 1.006 136 T CB 1.103 69.924 68.868 -0.077 0.000 1.457 136 T HN 0.935 nan 8.240 nan 0.000 0.497 137 A N 1.423 124.153 122.820 -0.150 0.000 2.477 137 A HA 0.597 4.917 4.320 0.000 0.000 0.246 137 A C 1.774 179.071 177.584 -0.479 0.000 1.078 137 A CA 0.523 52.435 52.037 -0.207 0.000 0.770 137 A CB -0.326 18.599 19.000 -0.125 0.000 1.011 137 A HN 1.416 nan 8.150 nan 0.000 0.494 138 A N 2.262 124.710 122.820 -0.620 0.000 1.997 138 A HA -0.133 4.187 4.320 0.000 0.000 0.221 138 A C 2.273 179.462 177.584 -0.657 0.000 1.172 138 A CA 2.511 53.893 52.037 -1.092 0.000 0.645 138 A CB -0.687 17.965 19.000 -0.580 0.000 0.813 138 A HN 0.854 nan 8.150 nan 0.000 0.454 139 S N -0.261 115.194 115.700 -0.408 0.000 2.489 139 S HA -0.020 4.450 4.470 0.000 0.000 0.228 139 S C 1.021 175.211 174.600 -0.684 0.000 0.995 139 S CA 0.157 58.158 58.200 -0.330 0.000 0.934 139 S CB -0.268 62.887 63.200 -0.075 0.000 0.771 139 S HN 0.611 nan 8.310 nan 0.000 0.522 140 N N 2.250 120.467 118.700 -0.806 0.000 2.968 140 N HA 0.181 4.921 4.740 0.000 0.000 0.271 140 N C 0.692 175.890 175.510 -0.520 0.000 1.174 140 N CA -0.081 52.367 53.050 -1.004 0.000 1.096 140 N CB -0.236 37.852 38.487 -0.664 0.000 1.403 140 N HN 0.318 nan 8.380 nan 0.000 0.522 141 L N 0.963 121.945 121.223 -0.402 0.000 2.141 141 L HA -0.069 4.271 4.340 0.000 0.000 0.209 141 L C 2.429 179.223 176.870 -0.126 0.000 1.094 141 L CA 0.729 55.458 54.840 -0.186 0.000 0.763 141 L CB -0.233 41.762 42.059 -0.106 0.000 0.908 141 L HN 0.410 nan 8.230 nan 0.000 0.437 142 R N 0.882 121.303 120.500 -0.132 0.000 2.070 142 R HA -0.163 4.177 4.340 0.000 0.000 0.233 142 R C 2.400 178.638 176.300 -0.104 0.000 1.137 142 R CA 1.595 57.642 56.100 -0.088 0.000 0.945 142 R CB -0.282 29.978 30.300 -0.066 0.000 0.845 142 R HN 0.314 nan 8.270 nan 0.000 0.430 143 A N 0.427 123.165 122.820 -0.136 0.000 1.972 143 A HA -0.191 4.129 4.320 0.000 0.000 0.219 143 A C 2.033 179.541 177.584 -0.125 0.000 1.169 143 A CA 1.349 53.310 52.037 -0.127 0.000 0.635 143 A CB -0.387 18.537 19.000 -0.127 0.000 0.810 143 A HN 0.518 nan 8.150 nan 0.000 0.446 144 Q N -0.783 118.955 119.800 -0.104 0.000 1.993 144 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 144 Q C 2.309 178.284 176.000 -0.041 0.000 0.984 144 Q CA 1.283 57.066 55.803 -0.032 0.000 0.837 144 Q CB -0.561 28.213 28.738 0.061 0.000 0.902 144 Q HN 0.663 nan 8.270 nan 0.000 0.423 145 G N 0.788 109.571 108.800 -0.029 0.000 2.505 145 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 145 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 145 G C 1.465 176.340 174.900 -0.041 0.000 1.145 145 G CA 1.155 46.242 45.100 -0.021 0.000 0.761 145 G HN 0.448 nan 8.290 nan 0.000 0.571 146 A N 0.321 123.103 122.820 -0.063 0.000 1.929 146 A HA 0.160 4.480 4.320 0.000 0.000 0.216 146 A C 2.406 179.937 177.584 -0.087 0.000 1.176 146 A CA 1.164 53.165 52.037 -0.059 0.000 0.628 146 A CB -0.257 18.705 19.000 -0.063 0.000 0.816 146 A HN 0.386 nan 8.150 nan 0.000 0.444 147 I N -0.091 120.376 120.570 -0.171 0.000 2.252 147 I HA -0.221 3.949 4.170 0.000 0.000 0.245 147 I C 1.905 177.895 176.117 -0.212 0.000 1.102 147 I CA 1.300 62.427 61.300 -0.287 0.000 1.385 147 I CB -0.402 37.209 38.000 -0.648 0.000 1.064 147 I HN 0.226 nan 8.210 nan 0.000 0.414 148 D N 1.347 121.661 120.400 -0.143 0.000 2.106 148 D HA -0.219 4.422 4.640 0.000 0.000 0.191 148 D C 2.137 178.431 176.300 -0.011 0.000 0.997 148 D CA 1.485 55.467 54.000 -0.029 0.000 0.834 148 D CB -0.299 40.512 40.800 0.019 0.000 0.956 148 D HN 0.293 nan 8.370 nan 0.000 0.448 149 K N 0.244 120.635 120.400 -0.015 0.000 2.160 149 K HA -0.101 4.219 4.320 0.000 0.000 0.206 149 K C 2.233 178.837 176.600 0.008 0.000 1.047 149 K CA 0.602 56.888 56.287 -0.002 0.000 0.930 149 K CB -0.227 32.275 32.500 0.002 0.000 0.720 149 K HN 0.171 nan 8.250 nan 0.000 0.450 150 L N -0.328 120.903 121.223 0.013 0.000 2.353 150 L HA -0.067 4.273 4.340 0.000 0.000 0.220 150 L C 1.369 178.277 176.870 0.065 0.000 1.133 150 L CA 0.909 55.782 54.840 0.054 0.000 0.798 150 L CB -0.516 41.583 42.059 0.066 0.000 0.922 150 L HN 0.544 nan 8.230 nan 0.000 0.445 151 G N -0.405 108.420 108.800 0.042 0.000 2.136 151 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 151 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 151 G C 0.315 175.269 174.900 0.089 0.000 0.989 151 G CA -0.039 45.094 45.100 0.056 0.000 0.682 151 G HN 0.546 nan 8.290 nan 0.000 0.522 152 A N -0.225 122.650 122.820 0.091 0.000 2.388 152 A HA 0.656 4.976 4.320 0.000 0.000 0.257 152 A C 0.467 178.186 177.584 0.225 0.000 1.095 152 A CA 0.125 52.250 52.037 0.147 0.000 0.791 152 A CB 0.457 19.514 19.000 0.095 0.000 1.029 152 A HN 0.328 nan 8.150 nan 0.000 0.489 153 Q N 1.397 121.334 119.800 0.228 0.000 2.241 153 Q HA 0.248 4.588 4.340 0.000 0.000 0.254 153 Q C -0.086 176.014 176.000 0.166 0.000 0.917 153 Q CA -0.419 55.493 55.803 0.181 0.000 0.919 153 Q CB 1.370 30.164 28.738 0.092 0.000 1.237 153 Q HN 0.725 nan 8.270 nan 0.000 0.434 154 R N 1.845 122.351 120.500 0.009 0.000 2.489 154 R HA 0.011 4.351 4.340 0.000 0.000 0.287 154 R C 0.297 176.438 176.300 -0.265 0.000 1.053 154 R CA 0.461 56.315 56.100 -0.410 0.000 1.036 154 R CB 0.492 30.484 30.300 -0.513 0.000 0.966 154 R HN 0.699 nan 8.270 nan 0.000 0.432 155 E N 1.165 121.192 120.200 -0.287 0.000 2.434 155 E HA 0.188 4.538 4.350 0.000 0.000 0.207 155 E C 0.347 176.838 176.600 -0.183 0.000 0.929 155 E CA 0.039 56.340 56.400 -0.165 0.000 1.001 155 E CB 1.105 30.752 29.700 -0.089 0.000 1.016 155 E HN 0.821 nan 8.360 nan 0.000 0.502 156 G N 0.123 108.770 108.800 -0.255 0.000 2.489 156 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 156 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 156 G C -1.700 173.056 174.900 -0.240 0.000 1.487 156 G CA -0.693 44.280 45.100 -0.213 0.000 0.795 156 G HN -0.060 nan 8.290 nan 0.000 0.513 157 V N 1.149 120.956 119.914 -0.177 0.000 2.376 157 V HA 0.487 4.607 4.120 0.000 0.000 0.287 157 V C -0.024 176.051 176.094 -0.032 0.000 1.015 157 V CA -0.577 61.676 62.300 -0.080 0.000 0.834 157 V CB 1.195 32.963 31.823 -0.092 0.000 1.001 157 V HN 0.600 nan 8.190 nan 0.000 0.428 158 L N 5.580 126.788 121.223 -0.026 0.000 2.257 158 L HA 0.567 4.907 4.340 0.000 0.000 0.290 158 L C 0.500 177.398 176.870 0.047 0.000 1.044 158 L CA -0.502 54.300 54.840 -0.063 0.000 0.810 158 L CB 1.100 42.968 42.059 -0.319 0.000 1.193 158 L HN 0.575 nan 8.230 nan 0.000 0.425 159 R N 2.837 123.372 120.500 0.060 0.000 2.490 159 R HA 0.168 4.508 4.340 0.000 0.000 0.280 159 R C 0.163 176.528 176.300 0.109 0.000 1.077 159 R CA -0.623 55.526 56.100 0.080 0.000 1.065 159 R CB 0.221 30.553 30.300 0.053 0.000 1.003 159 R HN 0.533 nan 8.270 nan 0.000 0.470 160 N N 1.185 119.944 118.700 0.097 0.000 2.725 160 N HA -0.240 4.500 4.740 0.000 0.000 0.251 160 N C -0.124 175.453 175.510 0.112 0.000 1.031 160 N CA 0.916 54.017 53.050 0.084 0.000 0.720 160 N CB -1.087 37.436 38.487 0.060 0.000 0.930 160 N HN 0.660 nan 8.380 nan 0.000 0.543 161 H N -0.877 118.211 119.070 0.030 0.000 2.874 161 H HA 0.149 4.705 4.556 0.000 0.000 0.264 161 H C 0.658 176.007 175.328 0.035 0.000 1.007 161 H CA 0.656 56.724 56.048 0.034 0.000 1.207 161 H CB 0.803 30.587 29.762 0.037 0.000 1.487 161 H HN 0.538 nan 8.280 nan 0.000 0.505 162 R N -0.137 120.369 120.500 0.011 0.000 2.764 162 R HA 0.515 4.855 4.340 0.000 0.000 0.270 162 R C -1.370 174.934 176.300 0.007 0.000 1.014 162 R CA -1.001 55.088 56.100 -0.017 0.000 0.904 162 R CB 1.822 32.140 30.300 0.031 0.000 1.236 162 R HN -0.097 nan 8.270 nan 0.000 0.466 163 R N 0.990 121.494 120.500 0.007 0.000 2.664 163 R HA 0.482 4.822 4.340 0.000 0.000 0.286 163 R C -0.293 176.014 176.300 0.012 0.000 0.967 163 R CA -0.880 55.226 56.100 0.010 0.000 0.933 163 R CB 1.562 31.865 30.300 0.004 0.000 1.146 163 R HN 0.393 nan 8.270 nan 0.000 0.468 164 L N 1.020 122.247 121.223 0.006 0.000 2.469 164 L HA 0.280 4.620 4.340 0.000 0.000 0.253 164 L C 1.682 178.522 176.870 -0.049 0.000 1.143 164 L CA -0.238 54.597 54.840 -0.008 0.000 0.804 164 L CB 0.656 42.715 42.059 -0.001 0.000 1.214 164 L HN 0.800 nan 8.230 nan 0.000 0.476 165 A N 1.079 123.842 122.820 -0.095 0.000 1.948 165 A HA -0.132 4.188 4.320 0.000 0.000 0.220 165 A C 1.859 179.385 177.584 -0.096 0.000 1.177 165 A CA 1.970 53.935 52.037 -0.120 0.000 0.636 165 A CB -1.103 17.793 19.000 -0.174 0.000 0.815 165 A HN 0.967 nan 8.150 nan 0.000 0.449 166 G N -2.544 106.202 108.800 -0.090 0.000 3.026 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 166 G C 1.133 176.006 174.900 -0.045 0.000 1.169 166 G CA 0.639 45.698 45.100 -0.069 0.000 0.788 166 G HN 1.664 nan 8.290 nan 0.000 0.533 167 G N -0.168 108.609 108.800 -0.038 0.000 2.213 167 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 167 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 167 G C 0.614 175.507 174.900 -0.012 0.000 0.991 167 G CA 0.239 45.327 45.100 -0.021 0.000 0.629 167 G HN 0.778 nan 8.290 nan 0.000 0.517 168 R N 0.465 120.956 120.500 -0.014 0.000 2.585 168 R HA 0.385 4.725 4.340 0.000 0.000 0.275 168 R C 0.339 176.643 176.300 0.006 0.000 1.018 168 R CA -0.447 55.651 56.100 -0.003 0.000 1.072 168 R CB 0.100 30.397 30.300 -0.004 0.000 0.953 168 R HN 0.200 nan 8.270 nan 0.000 0.419 169 L N 3.606 124.835 121.223 0.011 0.000 2.397 169 L HA 0.243 4.583 4.340 0.000 0.000 0.271 169 L C -0.376 176.509 176.870 0.025 0.000 1.148 169 L CA 0.844 55.695 54.840 0.018 0.000 0.825 169 L CB 1.123 43.194 42.059 0.019 0.000 1.117 169 L HN 0.793 nan 8.230 nan 0.000 0.456 170 D N 0.805 121.224 120.400 0.032 0.000 2.583 170 D HA 0.331 4.971 4.640 0.000 0.000 0.248 170 D C -1.430 174.901 176.300 0.052 0.000 1.209 170 D CA -0.478 53.540 54.000 0.029 0.000 0.848 170 D CB 1.617 42.427 40.800 0.016 0.000 1.431 170 D HN 0.405 nan 8.370 nan 0.000 0.436 171 D N -0.169 120.259 120.400 0.047 0.000 2.348 171 D HA 0.409 5.049 4.640 0.000 0.000 0.249 171 D C -0.276 176.066 176.300 0.071 0.000 1.110 171 D CA 0.102 54.156 54.000 0.090 0.000 0.967 171 D CB 0.970 41.844 40.800 0.123 0.000 1.139 171 D HN 0.083 nan 8.370 nan 0.000 0.466 172 T N 0.867 115.497 114.554 0.128 0.000 2.823 172 T HA 0.373 4.723 4.350 0.000 0.000 0.279 172 T C -0.466 174.379 174.700 0.241 0.000 0.998 172 T CA -0.546 61.622 62.100 0.113 0.000 0.994 172 T CB 0.447 69.391 68.868 0.127 0.000 0.960 172 T HN 0.033 nan 8.240 nan 0.000 0.448 173 F N 2.606 122.534 119.950 -0.037 0.000 2.411 173 F HA 0.485 5.012 4.527 0.000 0.000 0.355 173 F C 0.228 175.967 175.800 -0.100 0.000 1.117 173 F CA -1.496 56.439 58.000 -0.108 0.000 1.139 173 F CB 0.677 39.655 39.000 -0.037 0.000 1.120 173 F HN 0.139 nan 8.300 nan 0.000 0.493 174 V N 5.319 125.184 119.914 -0.080 0.000 2.483 174 V HA 0.490 4.611 4.120 0.000 0.000 0.295 174 V C -0.693 175.247 176.094 -0.257 0.000 1.035 174 V CA -0.846 61.417 62.300 -0.061 0.000 0.896 174 V CB 1.612 33.384 31.823 -0.085 0.000 0.986 174 V HN 0.620 nan 8.190 nan 0.000 0.447 175 Y N 1.368 121.676 120.300 0.013 0.000 2.669 175 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 175 Y C 0.268 176.188 175.900 0.035 0.000 1.116 175 Y CA -0.721 57.392 58.100 0.022 0.000 1.081 175 Y CB 2.481 40.963 38.460 0.036 0.000 1.297 175 Y HN 0.689 nan 8.280 nan 0.000 0.484 176 S N 0.011 115.859 115.700 0.247 0.000 2.588 176 S HA 0.790 5.260 4.470 0.000 0.000 0.269 176 S C -1.833 172.889 174.600 0.203 0.000 1.157 176 S CA -0.832 57.483 58.200 0.191 0.000 0.824 176 S CB 1.433 64.716 63.200 0.138 0.000 1.126 176 S HN 0.522 nan 8.310 nan 0.000 0.464 177 I N 2.043 122.762 120.570 0.247 0.000 2.498 177 I HA 0.497 4.667 4.170 0.000 0.000 0.290 177 I C 0.301 176.619 176.117 0.334 0.000 1.032 177 I CA -0.554 60.911 61.300 0.275 0.000 1.073 177 I CB 2.544 40.756 38.000 0.354 0.000 1.251 177 I HN 0.932 nan 8.210 nan 0.000 0.426 178 T N -0.722 113.945 114.554 0.188 0.000 2.927 178 T HA 0.196 4.547 4.350 0.000 0.000 0.281 178 T C 0.892 175.599 174.700 0.013 0.000 0.998 178 T CA -0.661 61.531 62.100 0.154 0.000 1.019 178 T CB 1.383 70.300 68.868 0.082 0.000 1.061 178 T HN 0.682 nan 8.240 nan 0.000 0.518 179 D N 0.107 120.528 120.400 0.035 0.000 2.182 179 D HA -0.227 4.413 4.640 0.000 0.000 0.201 179 D C 1.442 177.701 176.300 -0.068 0.000 0.986 179 D CA 1.494 55.444 54.000 -0.082 0.000 0.847 179 D CB -0.654 40.153 40.800 0.012 0.000 0.942 179 D HN 0.676 nan 8.370 nan 0.000 0.467 180 H N 0.604 119.679 119.070 0.008 0.000 2.457 180 H HA 0.079 4.635 4.556 0.000 0.000 0.294 180 H C 1.590 176.901 175.328 -0.028 0.000 1.064 180 H CA 1.137 57.184 56.048 -0.001 0.000 1.330 180 H CB 0.010 29.779 29.762 0.013 0.000 1.395 180 H HN 0.470 nan 8.280 nan 0.000 0.541 181 E N -0.272 119.974 120.200 0.076 0.000 2.385 181 E HA -0.089 4.261 4.350 0.000 0.000 0.194 181 E C 1.882 178.464 176.600 -0.031 0.000 1.013 181 E CA -0.279 56.137 56.400 0.027 0.000 0.866 181 E CB 0.034 29.763 29.700 0.048 0.000 0.832 181 E HN 0.494 nan 8.360 nan 0.000 0.500 182 W N 2.459 123.559 121.300 -0.334 0.000 2.355 182 W HA -0.082 4.578 4.660 0.000 0.000 0.309 182 W C -1.311 175.087 176.519 -0.202 0.000 1.206 182 W CA 0.885 57.957 57.345 -0.456 0.000 1.284 182 W CB -0.998 27.831 29.460 -1.051 0.000 1.145 182 W HN 0.027 nan 8.180 nan 0.000 0.502 183 P HA -0.263 nan 4.420 nan 0.000 0.217 183 P C 1.451 178.511 177.300 -0.399 0.000 1.158 183 P CA 2.774 65.613 63.100 -0.436 0.000 0.887 183 P CB -0.433 31.160 31.700 -0.178 0.000 0.792 184 Q N -1.221 118.423 119.800 -0.259 0.000 2.172 184 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 184 Q C 2.094 177.965 176.000 -0.215 0.000 0.964 184 Q CA 0.909 56.595 55.803 -0.194 0.000 0.855 184 Q CB -0.519 28.153 28.738 -0.110 0.000 0.918 184 Q HN 0.125 nan 8.270 nan 0.000 0.444 185 V N 1.438 121.208 119.914 -0.240 0.000 2.237 185 V HA -0.299 3.821 4.120 0.000 0.000 0.245 185 V C 2.273 178.159 176.094 -0.347 0.000 1.046 185 V CA 2.015 64.212 62.300 -0.171 0.000 1.007 185 V CB -0.587 31.285 31.823 0.082 0.000 0.638 185 V HN 0.309 nan 8.190 nan 0.000 0.445 186 K N 0.348 120.185 120.400 -0.939 0.000 1.988 186 K HA -0.304 4.016 4.320 0.000 0.000 0.221 186 K C 2.232 178.644 176.600 -0.313 0.000 1.053 186 K CA 2.204 57.995 56.287 -0.826 0.000 0.959 186 K CB -0.668 31.069 32.500 -1.272 0.000 0.728 186 K HN 0.381 nan 8.250 nan 0.000 0.447 187 A N 0.677 123.309 122.820 -0.313 0.000 1.929 187 A HA -0.294 4.026 4.320 0.000 0.000 0.221 187 A C 2.355 179.829 177.584 -0.183 0.000 1.211 187 A CA 2.779 54.699 52.037 -0.195 0.000 0.657 187 A CB -1.238 17.661 19.000 -0.169 0.000 0.827 187 A HN 0.620 nan 8.150 nan 0.000 0.462 188 A N -1.066 121.645 122.820 -0.183 0.000 1.930 188 A HA 0.082 4.402 4.320 0.000 0.000 0.217 188 A C 2.211 179.657 177.584 -0.229 0.000 1.175 188 A CA 1.416 53.355 52.037 -0.164 0.000 0.627 188 A CB -0.498 18.432 19.000 -0.117 0.000 0.815 188 A HN 0.476 nan 8.150 nan 0.000 0.443 189 L N -0.657 120.421 121.223 -0.241 0.000 2.027 189 L HA -0.181 4.159 4.340 0.000 0.000 0.206 189 L C 2.554 178.901 176.870 -0.872 0.000 1.074 189 L CA 1.609 56.192 54.840 -0.429 0.000 0.745 189 L CB -0.491 41.514 42.059 -0.091 0.000 0.898 189 L HN 0.441 nan 8.230 nan 0.000 0.433 190 E N -0.247 119.632 120.200 -0.535 0.000 2.209 190 E HA -0.214 4.136 4.350 0.000 0.000 0.196 190 E C 2.004 178.407 176.600 -0.328 0.000 0.993 190 E CA 1.053 57.199 56.400 -0.424 0.000 0.819 190 E CB -0.100 29.509 29.700 -0.150 0.000 0.745 190 E HN 0.517 nan 8.360 nan 0.000 0.477 191 A N 0.925 123.563 122.820 -0.303 0.000 2.147 191 A HA -0.015 4.306 4.320 0.000 0.000 0.211 191 A C 2.037 179.496 177.584 -0.208 0.000 1.160 191 A CA 0.664 52.587 52.037 -0.190 0.000 0.781 191 A CB 0.024 18.939 19.000 -0.142 0.000 0.842 191 A HN 0.219 nan 8.150 nan 0.000 0.475 192 S N -0.785 114.695 115.700 -0.367 0.000 2.603 192 S HA 0.304 4.774 4.470 0.000 0.000 0.220 192 S C 0.109 174.587 174.600 -0.203 0.000 0.967 192 S CA -0.264 57.748 58.200 -0.314 0.000 0.920 192 S CB -0.552 62.433 63.200 -0.360 0.000 0.773 192 S HN 0.141 nan 8.310 nan 0.000 0.529 193 F N 0.000 119.901 119.950 -0.082 0.000 2.286 193 F HA 0.000 4.527 4.527 0.000 0.000 0.279 193 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 193 F CB 0.000 38.920 39.000 -0.133 0.000 1.145 193 F HN 0.000 nan 8.300 nan 0.000 0.574