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 2p7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQLDNLTE RVRGSNKLVD RWLHVRKHLL VAYYNLVGIK PGXXXXXXXN DATA SEQUENCE EKALDDFCQS LVDYLSAGHF SIYERILHKL EGNGQLARAA KIWPQLEANT DATA SEQUENCE QQIMDYYDSS LETAIDHDNY LEFQQVLSDI GEALEARFVL EDKLILLVLD DATA SEQUENCE AARVKHPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.419 55.300 0.199 0.000 0.988 1 M CB 0.000 32.809 32.600 0.348 0.000 1.302 2 L N 0.302 121.635 121.223 0.183 0.000 2.408 2 L HA 0.127 4.468 4.340 0.002 0.000 0.215 2 L C 1.376 178.263 176.870 0.027 0.000 1.081 2 L CA 0.816 55.731 54.840 0.126 0.000 0.840 2 L CB -0.014 42.149 42.059 0.173 0.000 1.002 2 L HN 0.351 nan 8.230 nan 0.000 0.468 3 N N -0.633 118.077 118.700 0.016 0.000 2.142 3 N HA -0.223 4.518 4.740 0.002 0.000 0.186 3 N C 1.554 177.054 175.510 -0.016 0.000 1.023 3 N CA 1.220 54.264 53.050 -0.009 0.000 0.852 3 N CB 0.003 38.483 38.487 -0.012 0.000 0.998 3 N HN 0.397 nan 8.380 nan 0.000 0.424 4 Q N 0.707 120.503 119.800 -0.006 0.000 2.096 4 Q HA -0.208 4.133 4.340 0.002 0.000 0.208 4 Q C 2.177 178.142 176.000 -0.059 0.000 0.993 4 Q CA 1.307 57.098 55.803 -0.019 0.000 0.862 4 Q CB -0.321 28.420 28.738 0.006 0.000 0.915 4 Q HN 0.330 nan 8.270 nan 0.000 0.416 5 L N 1.542 122.713 121.223 -0.087 0.000 2.046 5 L HA -0.189 4.152 4.340 0.002 0.000 0.208 5 L C 2.024 178.829 176.870 -0.108 0.000 1.077 5 L CA 2.006 56.757 54.840 -0.149 0.000 0.747 5 L CB -0.745 41.191 42.059 -0.204 0.000 0.896 5 L HN 0.247 nan 8.230 nan 0.000 0.432 6 D N -0.612 119.745 120.400 -0.071 0.000 2.116 6 D HA -0.261 4.380 4.640 0.002 0.000 0.193 6 D C 1.618 177.890 176.300 -0.047 0.000 0.998 6 D CA 1.582 55.550 54.000 -0.054 0.000 0.836 6 D CB 0.039 40.817 40.800 -0.035 0.000 0.951 6 D HN 0.427 nan 8.370 nan 0.000 0.449 7 N N 0.588 119.263 118.700 -0.042 0.000 2.069 7 N HA -0.158 4.583 4.740 0.002 0.000 0.191 7 N C 1.915 177.400 175.510 -0.042 0.000 1.031 7 N CA 0.591 53.620 53.050 -0.035 0.000 0.852 7 N CB -0.774 37.696 38.487 -0.030 0.000 1.018 7 N HN 0.269 nan 8.380 nan 0.000 0.423 8 L N 1.226 122.414 121.223 -0.058 0.000 2.017 8 L HA -0.102 4.239 4.340 0.002 0.000 0.208 8 L C 1.932 178.765 176.870 -0.062 0.000 1.073 8 L CA 1.822 56.623 54.840 -0.066 0.000 0.745 8 L CB -1.323 40.678 42.059 -0.097 0.000 0.894 8 L HN 0.098 nan 8.230 nan 0.000 0.432 9 T N -0.105 114.405 114.554 -0.073 0.000 2.699 9 T HA -0.169 4.182 4.350 0.002 0.000 0.268 9 T C 1.685 176.367 174.700 -0.031 0.000 1.036 9 T CA 1.713 63.779 62.100 -0.057 0.000 1.147 9 T CB -0.236 68.594 68.868 -0.063 0.000 0.862 9 T HN 0.442 nan 8.240 nan 0.000 0.446 10 E N 1.037 121.220 120.200 -0.028 0.000 2.016 10 E HA -0.049 4.302 4.350 0.002 0.000 0.190 10 E C 2.292 178.884 176.600 -0.013 0.000 0.985 10 E CA 0.642 57.033 56.400 -0.016 0.000 0.802 10 E CB -0.525 29.166 29.700 -0.015 0.000 0.762 10 E HN 0.402 nan 8.360 nan 0.000 0.448 11 R N 1.099 121.589 120.500 -0.017 0.000 2.159 11 R HA -0.197 4.144 4.340 0.002 0.000 0.252 11 R C 2.262 178.557 176.300 -0.009 0.000 1.144 11 R CA 2.653 58.745 56.100 -0.014 0.000 0.961 11 R CB -0.254 30.035 30.300 -0.018 0.000 0.877 11 R HN 0.257 nan 8.270 nan 0.000 0.444 12 V N -1.347 118.560 119.914 -0.011 0.000 3.590 12 V HA 0.189 4.310 4.120 0.002 0.000 0.265 12 V C 1.123 177.220 176.094 0.006 0.000 1.239 12 V CA 0.040 62.338 62.300 -0.002 0.000 1.117 12 V CB -0.644 31.177 31.823 -0.004 0.000 0.818 12 V HN 0.192 nan 8.190 nan 0.000 0.451 13 R N 1.029 121.531 120.500 0.003 0.000 2.587 13 R HA 0.211 4.551 4.340 0.002 0.000 0.268 13 R C 1.444 177.752 176.300 0.014 0.000 0.978 13 R CA 1.554 57.661 56.100 0.010 0.000 1.097 13 R CB -0.102 30.203 30.300 0.008 0.000 0.917 13 R HN 0.909 nan 8.270 nan 0.000 0.414 14 G N 1.592 110.403 108.800 0.018 0.000 2.234 14 G HA2 -0.332 3.629 3.960 0.002 0.000 0.260 14 G HA3 -0.332 3.629 3.960 0.002 0.000 0.260 14 G C 0.781 175.693 174.900 0.020 0.000 0.987 14 G CA 0.558 45.668 45.100 0.017 0.000 0.625 14 G HN 0.620 nan 8.290 nan 0.000 0.532 15 S N -0.068 115.646 115.700 0.023 0.000 2.317 15 S HA 0.143 4.614 4.470 0.002 0.000 0.212 15 S C 0.880 175.500 174.600 0.033 0.000 1.030 15 S CA 1.163 59.378 58.200 0.026 0.000 0.970 15 S CB -0.032 63.184 63.200 0.027 0.000 0.928 15 S HN 0.720 nan 8.310 nan 0.000 0.451 16 N N 0.209 118.935 118.700 0.044 0.000 2.362 16 N HA 0.323 5.064 4.740 0.002 0.000 0.298 16 N C 0.210 175.756 175.510 0.059 0.000 1.048 16 N CA -0.354 52.728 53.050 0.053 0.000 0.858 16 N CB 1.085 39.613 38.487 0.069 0.000 1.218 16 N HN -0.118 nan 8.380 nan 0.000 0.488 17 K N 1.627 122.058 120.400 0.052 0.000 2.026 17 K HA -0.077 4.244 4.320 0.002 0.000 0.208 17 K C 1.505 178.147 176.600 0.071 0.000 1.048 17 K CA 1.122 57.438 56.287 0.049 0.000 0.929 17 K CB -0.206 32.314 32.500 0.033 0.000 0.713 17 K HN 0.518 nan 8.250 nan 0.000 0.439 18 L N 0.542 121.813 121.223 0.080 0.000 2.083 18 L HA -0.154 4.187 4.340 0.002 0.000 0.209 18 L C 1.793 178.787 176.870 0.205 0.000 1.083 18 L CA 1.392 56.295 54.840 0.105 0.000 0.752 18 L CB -0.139 41.965 42.059 0.075 0.000 0.899 18 L HN -0.058 nan 8.230 nan 0.000 0.433 19 V N -0.046 119.986 119.914 0.198 0.000 2.307 19 V HA -0.265 3.856 4.120 0.002 0.000 0.245 19 V C 2.265 178.469 176.094 0.182 0.000 1.045 19 V CA 1.999 64.439 62.300 0.234 0.000 1.024 19 V CB -0.853 31.056 31.823 0.144 0.000 0.651 19 V HN 0.470 nan 8.190 nan 0.000 0.449 20 D N -0.094 120.380 120.400 0.123 0.000 2.097 20 D HA -0.137 4.504 4.640 0.002 0.000 0.195 20 D C 2.381 178.761 176.300 0.133 0.000 0.989 20 D CA 1.189 55.246 54.000 0.095 0.000 0.827 20 D CB -0.293 40.542 40.800 0.059 0.000 0.966 20 D HN 0.370 nan 8.370 nan 0.000 0.456 21 R N -0.139 120.444 120.500 0.138 0.000 2.094 21 R HA -0.177 4.164 4.340 0.002 0.000 0.239 21 R C 2.280 178.749 176.300 0.282 0.000 1.137 21 R CA 1.324 57.515 56.100 0.152 0.000 0.943 21 R CB -0.536 29.831 30.300 0.111 0.000 0.850 21 R HN 0.273 nan 8.270 nan 0.000 0.433 22 W N 1.413 122.754 121.300 0.070 0.000 2.318 22 W HA -0.191 4.470 4.660 0.002 0.000 0.313 22 W C 1.750 178.329 176.519 0.101 0.000 1.221 22 W CA 1.081 58.477 57.345 0.084 0.000 1.266 22 W CB -0.593 28.906 29.460 0.064 0.000 1.150 22 W HN 0.018 nan 8.180 nan 0.000 0.496 23 L N -0.089 121.191 121.223 0.095 0.000 2.131 23 L HA -0.210 4.131 4.340 0.002 0.000 0.210 23 L C 2.695 179.541 176.870 -0.039 0.000 1.092 23 L CA 2.117 56.893 54.840 -0.106 0.000 0.759 23 L CB -1.822 40.179 42.059 -0.097 0.000 0.903 23 L HN 0.200 nan 8.230 nan 0.000 0.435 24 H N -0.916 118.135 119.070 -0.032 0.000 2.321 24 H HA -0.096 4.461 4.556 0.002 0.000 0.300 24 H C 2.171 177.423 175.328 -0.127 0.000 1.087 24 H CA 1.983 57.968 56.048 -0.105 0.000 1.319 24 H CB 0.363 30.091 29.762 -0.056 0.000 1.379 24 H HN 0.111 nan 8.280 nan 0.000 0.501 25 V N 1.520 121.553 119.914 0.199 0.000 2.287 25 V HA -0.273 3.848 4.120 0.002 0.000 0.248 25 V C 2.845 179.058 176.094 0.198 0.000 1.053 25 V CA 2.205 64.677 62.300 0.288 0.000 1.027 25 V CB -0.701 31.393 31.823 0.452 0.000 0.646 25 V HN 0.381 nan 8.190 nan 0.000 0.447 26 R N 0.147 120.735 120.500 0.146 0.000 2.139 26 R HA -0.246 4.095 4.340 0.002 0.000 0.243 26 R C 2.389 178.572 176.300 -0.194 0.000 1.145 26 R CA 2.098 58.131 56.100 -0.112 0.000 0.976 26 R CB -0.235 29.853 30.300 -0.353 0.000 0.866 26 R HN 0.533 nan 8.270 nan 0.000 0.449 27 K N -0.640 119.638 120.400 -0.202 0.000 2.001 27 K HA -0.181 4.140 4.320 0.002 0.000 0.208 27 K C 1.964 178.513 176.600 -0.085 0.000 1.048 27 K CA 1.542 57.708 56.287 -0.202 0.000 0.932 27 K CB -0.168 32.140 32.500 -0.320 0.000 0.715 27 K HN 0.299 nan 8.250 nan 0.000 0.437 28 H N 0.804 119.824 119.070 -0.083 0.000 2.357 28 H HA -0.191 4.366 4.556 0.002 0.000 0.296 28 H C 2.074 177.430 175.328 0.046 0.000 1.108 28 H CA 1.663 57.704 56.048 -0.012 0.000 1.273 28 H CB -0.403 29.375 29.762 0.027 0.000 1.367 28 H HN 0.219 nan 8.280 nan 0.000 0.498 29 L N 0.101 121.417 121.223 0.156 0.000 1.988 29 L HA -0.118 4.223 4.340 0.002 0.000 0.207 29 L C 2.279 179.248 176.870 0.165 0.000 1.071 29 L CA 1.243 56.155 54.840 0.120 0.000 0.744 29 L CB -0.892 41.126 42.059 -0.070 0.000 0.893 29 L HN 0.065 nan 8.230 nan 0.000 0.433 30 L N -0.693 120.568 121.223 0.064 0.000 2.043 30 L HA -0.215 4.126 4.340 0.002 0.000 0.212 30 L C 2.528 179.475 176.870 0.129 0.000 1.075 30 L CA 1.761 56.635 54.840 0.057 0.000 0.752 30 L CB -0.934 41.133 42.059 0.014 0.000 0.891 30 L HN 0.188 nan 8.230 nan 0.000 0.432 31 V N -0.587 119.422 119.914 0.158 0.000 2.261 31 V HA -0.322 3.799 4.120 0.002 0.000 0.246 31 V C 2.711 178.913 176.094 0.180 0.000 1.047 31 V CA 1.668 64.080 62.300 0.187 0.000 1.015 31 V CB -1.201 30.716 31.823 0.156 0.000 0.642 31 V HN 0.557 nan 8.190 nan 0.000 0.446 32 A N -0.863 122.080 122.820 0.206 0.000 1.917 32 A HA -0.322 3.999 4.320 0.002 0.000 0.219 32 A C 2.170 179.875 177.584 0.201 0.000 1.182 32 A CA 2.408 54.589 52.037 0.239 0.000 0.633 32 A CB -0.873 18.321 19.000 0.322 0.000 0.819 32 A HN 0.690 nan 8.150 nan 0.000 0.448 33 Y N -1.083 119.235 120.300 0.030 0.000 2.181 33 Y HA -0.264 4.287 4.550 0.001 0.000 0.288 33 Y C 2.121 177.764 175.900 -0.428 0.000 1.146 33 Y CA 1.915 59.722 58.100 -0.489 0.000 1.164 33 Y CB -0.533 37.638 38.460 -0.482 0.000 0.982 33 Y HN 0.425 nan 8.280 nan 0.000 0.515 34 Y N 0.002 120.203 120.300 -0.166 0.000 2.314 34 Y HA -0.185 4.366 4.550 0.001 0.000 0.293 34 Y C 2.130 177.918 175.900 -0.186 0.000 1.129 34 Y CA 0.586 58.546 58.100 -0.234 0.000 1.201 34 Y CB -0.157 38.278 38.460 -0.041 0.000 0.999 34 Y HN 0.185 nan 8.280 nan 0.000 0.541 35 N N 0.229 118.954 118.700 0.043 0.000 2.381 35 N HA -0.138 4.603 4.740 0.002 0.000 0.182 35 N C 1.621 177.119 175.510 -0.019 0.000 1.025 35 N CA 0.845 53.913 53.050 0.031 0.000 0.888 35 N CB -0.197 38.325 38.487 0.059 0.000 0.965 35 N HN 0.317 nan 8.380 nan 0.000 0.438 36 L N 0.266 121.416 121.223 -0.122 0.000 2.270 36 L HA 0.085 4.426 4.340 0.002 0.000 0.210 36 L C 1.713 178.481 176.870 -0.171 0.000 1.104 36 L CA 0.727 55.488 54.840 -0.132 0.000 0.804 36 L CB 0.114 42.028 42.059 -0.242 0.000 0.937 36 L HN -0.159 nan 8.230 nan 0.000 0.450 37 V N -0.703 119.029 119.914 -0.304 0.000 2.951 37 V HA 0.135 4.256 4.120 0.002 0.000 0.255 37 V C 1.565 177.626 176.094 -0.056 0.000 1.088 37 V CA 0.982 63.132 62.300 -0.250 0.000 1.109 37 V CB -0.760 30.863 31.823 -0.334 0.000 0.724 37 V HN 0.489 nan 8.190 nan 0.000 0.471 38 G N 0.937 109.725 108.800 -0.020 0.000 3.964 38 G HA2 0.592 4.553 3.960 0.002 0.000 0.289 38 G HA3 0.592 4.553 3.960 0.002 0.000 0.289 38 G C -0.347 174.577 174.900 0.041 0.000 1.176 38 G CA -0.065 45.046 45.100 0.018 0.000 1.553 38 G HN 0.362 nan 8.290 nan 0.000 0.588 39 I N 0.799 121.422 120.570 0.088 0.000 2.548 39 I HA 0.342 4.513 4.170 0.002 0.000 0.287 39 I C 0.644 176.802 176.117 0.069 0.000 1.103 39 I CA -1.073 60.274 61.300 0.079 0.000 1.049 39 I CB 1.821 39.879 38.000 0.096 0.000 1.232 39 I HN 0.311 nan 8.210 nan 0.000 0.429 40 K N 4.813 125.191 120.400 -0.036 0.000 2.455 40 K HA 0.493 4.814 4.320 0.002 0.000 0.269 40 K C -2.146 174.254 176.600 -0.334 0.000 0.972 40 K CA -0.157 56.029 56.287 -0.167 0.000 0.938 40 K CB -1.013 31.415 32.500 -0.120 0.000 0.931 40 K HN 0.546 nan 8.250 nan 0.000 0.507 41 P HA 0.507 nan 4.420 nan 0.000 0.276 41 P C 0.493 177.644 177.300 -0.248 0.000 1.230 41 P CA 0.465 63.215 63.100 -0.583 0.000 0.776 41 P CB 0.732 32.054 31.700 -0.630 0.000 0.888 51 E N -0.480 119.731 120.200 0.019 0.000 2.601 51 E HA 0.188 4.539 4.350 0.002 0.000 0.219 51 E C 2.068 178.694 176.600 0.043 0.000 0.964 51 E CA 0.958 57.370 56.400 0.020 0.000 1.050 51 E CB 0.460 30.162 29.700 0.004 0.000 1.068 51 E HN 0.590 nan 8.360 nan 0.000 0.496 52 K N 0.414 120.843 120.400 0.048 0.000 2.137 52 K HA 0.228 4.549 4.320 0.002 0.000 0.202 52 K C 1.966 178.616 176.600 0.083 0.000 1.052 52 K CA 0.926 57.248 56.287 0.057 0.000 0.961 52 K CB -0.645 31.883 32.500 0.046 0.000 0.741 52 K HN 0.167 nan 8.250 nan 0.000 0.452 53 A N 1.017 123.890 122.820 0.088 0.000 1.865 53 A HA -0.015 4.306 4.320 0.002 0.000 0.217 53 A C 2.380 180.070 177.584 0.178 0.000 1.191 53 A CA 1.792 53.900 52.037 0.118 0.000 0.623 53 A CB -0.597 18.460 19.000 0.095 0.000 0.826 53 A HN 0.525 nan 8.150 nan 0.000 0.444 54 L N 0.249 121.575 121.223 0.171 0.000 2.043 54 L HA -0.225 4.116 4.340 0.002 0.000 0.212 54 L C 1.680 178.693 176.870 0.237 0.000 1.075 54 L CA 2.762 57.742 54.840 0.233 0.000 0.752 54 L CB -0.821 41.333 42.059 0.158 0.000 0.891 54 L HN 0.416 nan 8.230 nan 0.000 0.432 55 D N -0.596 119.901 120.400 0.162 0.000 2.084 55 D HA -0.159 4.482 4.640 0.002 0.000 0.196 55 D C 1.799 178.189 176.300 0.150 0.000 0.985 55 D CA 1.515 55.599 54.000 0.140 0.000 0.826 55 D CB -0.244 40.613 40.800 0.095 0.000 0.978 55 D HN 0.396 nan 8.370 nan 0.000 0.456 56 D N -0.362 120.129 120.400 0.150 0.000 2.103 56 D HA -0.179 4.462 4.640 0.002 0.000 0.190 56 D C 1.677 178.086 176.300 0.181 0.000 0.997 56 D CA 0.693 54.779 54.000 0.143 0.000 0.833 56 D CB -0.396 40.486 40.800 0.138 0.000 0.961 56 D HN 0.105 nan 8.370 nan 0.000 0.447 57 F N 1.159 121.179 119.950 0.117 0.000 2.091 57 F HA -0.288 4.240 4.527 0.002 0.000 0.299 57 F C 2.157 178.061 175.800 0.174 0.000 1.103 57 F CA 1.071 59.155 58.000 0.141 0.000 1.228 57 F CB -0.673 38.417 39.000 0.150 0.000 0.984 57 F HN 0.052 nan 8.300 nan 0.000 0.477 58 C N 1.321 120.650 119.300 0.049 0.000 2.413 58 C HA -0.252 4.209 4.460 0.002 0.000 0.278 58 C C 2.914 177.907 174.990 0.005 0.000 1.224 58 C CA 1.488 60.550 59.018 0.073 0.000 1.732 58 C CB -1.553 26.367 27.740 0.301 0.000 2.050 58 C HN 0.654 nan 8.230 nan 0.000 0.463 59 Q N 0.616 120.447 119.800 0.050 0.000 2.291 59 Q HA -0.162 4.179 4.340 0.002 0.000 0.206 59 Q C 2.008 178.001 176.000 -0.013 0.000 0.976 59 Q CA 1.875 57.693 55.803 0.025 0.000 0.875 59 Q CB -0.537 28.230 28.738 0.048 0.000 0.927 59 Q HN 0.657 nan 8.270 nan 0.000 0.450 60 S N 0.626 116.305 115.700 -0.036 0.000 2.406 60 S HA -0.065 4.406 4.470 0.002 0.000 0.224 60 S C 1.782 176.346 174.600 -0.059 0.000 1.030 60 S CA 0.385 58.577 58.200 -0.014 0.000 0.958 60 S CB -0.079 63.138 63.200 0.028 0.000 0.811 60 S HN 0.417 nan 8.310 nan 0.000 0.489 61 L N 1.671 122.732 121.223 -0.270 0.000 2.056 61 L HA 0.145 4.486 4.340 0.002 0.000 0.207 61 L C 2.261 179.061 176.870 -0.117 0.000 1.078 61 L CA 1.627 56.293 54.840 -0.290 0.000 0.749 61 L CB -0.779 40.908 42.059 -0.621 0.000 0.901 61 L HN 0.213 nan 8.230 nan 0.000 0.433 62 V N -0.147 119.658 119.914 -0.182 0.000 2.515 62 V HA -0.253 3.868 4.120 0.002 0.000 0.250 62 V C 2.216 178.289 176.094 -0.034 0.000 1.058 62 V CA 1.882 64.078 62.300 -0.173 0.000 1.064 62 V CB -0.539 31.131 31.823 -0.255 0.000 0.675 62 V HN 0.561 nan 8.190 nan 0.000 0.461 63 D N -1.353 119.052 120.400 0.010 0.000 2.117 63 D HA -0.215 4.426 4.640 0.002 0.000 0.198 63 D C 1.993 178.347 176.300 0.090 0.000 0.982 63 D CA 1.109 55.140 54.000 0.051 0.000 0.828 63 D CB -0.131 40.708 40.800 0.065 0.000 0.967 63 D HN 0.476 nan 8.370 nan 0.000 0.464 64 Y N 0.920 121.229 120.300 0.015 0.000 2.097 64 Y HA -0.174 4.377 4.550 0.002 0.000 0.282 64 Y C 1.963 177.883 175.900 0.034 0.000 1.152 64 Y CA 1.637 59.775 58.100 0.063 0.000 1.136 64 Y CB -0.386 38.132 38.460 0.097 0.000 0.975 64 Y HN 0.014 nan 8.280 nan 0.000 0.498 65 L N -1.287 120.003 121.223 0.112 0.000 2.083 65 L HA -0.255 4.086 4.340 0.002 0.000 0.209 65 L C 2.523 179.366 176.870 -0.045 0.000 1.083 65 L CA 1.433 56.298 54.840 0.043 0.000 0.752 65 L CB -0.896 41.226 42.059 0.106 0.000 0.899 65 L HN 0.110 nan 8.230 nan 0.000 0.433 66 S N 0.188 115.894 115.700 0.010 0.000 2.351 66 S HA -0.212 4.259 4.470 0.002 0.000 0.220 66 S C 2.265 176.860 174.600 -0.008 0.000 1.035 66 S CA 1.367 59.638 58.200 0.118 0.000 1.031 66 S CB -0.423 62.880 63.200 0.171 0.000 0.928 66 S HN 0.501 nan 8.310 nan 0.000 0.433 67 A N 1.225 123.974 122.820 -0.118 0.000 1.986 67 A HA -0.053 4.268 4.320 0.002 0.000 0.220 67 A C 2.196 179.476 177.584 -0.506 0.000 1.171 67 A CA 1.990 53.885 52.037 -0.236 0.000 0.640 67 A CB -1.345 17.519 19.000 -0.225 0.000 0.811 67 A HN 0.546 nan 8.150 nan 0.000 0.451 68 G N -1.665 106.691 108.800 -0.739 0.000 2.454 68 G HA2 -0.159 3.802 3.960 0.002 0.000 0.214 68 G HA3 -0.159 3.802 3.960 0.002 0.000 0.214 68 G C 1.458 175.432 174.900 -1.543 0.000 1.217 68 G CA 0.832 45.062 45.100 -1.450 0.000 0.799 68 G HN 0.656 nan 8.290 nan 0.000 0.538 69 H N -0.343 118.164 119.070 -0.937 0.000 2.456 69 H HA 0.033 4.590 4.556 0.002 0.000 0.296 69 H C 2.012 176.887 175.328 -0.756 0.000 1.079 69 H CA 0.975 56.562 56.048 -0.768 0.000 1.322 69 H CB -0.071 29.204 29.762 -0.812 0.000 1.388 69 H HN 0.474 nan 8.280 nan 0.000 0.538 70 F N -1.485 118.343 119.950 -0.203 0.000 2.717 70 F HA 0.093 4.621 4.527 0.002 0.000 0.295 70 F C 2.298 177.971 175.800 -0.213 0.000 1.117 70 F CA 0.086 57.985 58.000 -0.169 0.000 1.361 70 F CB 0.657 39.581 39.000 -0.128 0.000 1.112 70 F HN -0.008 nan 8.300 nan 0.000 0.594 71 S N -0.461 115.140 115.700 -0.165 0.000 3.624 71 S HA 0.179 4.650 4.470 0.002 0.000 0.244 71 S C 1.673 176.101 174.600 -0.286 0.000 1.115 71 S CA -0.012 58.073 58.200 -0.191 0.000 0.820 71 S CB -0.560 62.546 63.200 -0.157 0.000 0.964 71 S HN 0.108 nan 8.310 nan 0.000 0.508 72 I N 1.529 121.836 120.570 -0.439 0.000 2.179 72 I HA -0.167 4.004 4.170 0.002 0.000 0.242 72 I C 1.963 177.917 176.117 -0.271 0.000 1.088 72 I CA 1.551 62.552 61.300 -0.499 0.000 1.357 72 I CB -0.549 36.893 38.000 -0.930 0.000 1.051 72 I HN 0.431 nan 8.210 nan 0.000 0.409 73 Y N 0.889 120.965 120.300 -0.374 0.000 2.207 73 Y HA -0.251 4.300 4.550 0.001 0.000 0.287 73 Y C 2.506 178.248 175.900 -0.265 0.000 1.156 73 Y CA 0.658 58.620 58.100 -0.231 0.000 1.182 73 Y CB -0.272 38.035 38.460 -0.255 0.000 0.979 73 Y HN 0.261 nan 8.280 nan 0.000 0.521 74 E N -0.035 120.073 120.200 -0.153 0.000 2.216 74 E HA -0.111 4.240 4.350 0.002 0.000 0.192 74 E C 2.125 178.556 176.600 -0.282 0.000 0.988 74 E CA 0.325 56.572 56.400 -0.253 0.000 0.834 74 E CB 0.044 29.570 29.700 -0.290 0.000 0.772 74 E HN 0.404 nan 8.360 nan 0.000 0.479 75 R N 0.316 120.697 120.500 -0.198 0.000 2.062 75 R HA -0.027 4.314 4.340 0.002 0.000 0.229 75 R C 2.313 178.600 176.300 -0.022 0.000 1.128 75 R CA 0.975 56.988 56.100 -0.144 0.000 0.960 75 R CB -0.226 29.994 30.300 -0.134 0.000 0.855 75 R HN 0.144 nan 8.270 nan 0.000 0.432 76 I N 1.051 121.633 120.570 0.019 0.000 2.208 76 I HA -0.312 3.859 4.170 0.002 0.000 0.245 76 I C 2.458 178.690 176.117 0.193 0.000 1.097 76 I CA 1.126 62.499 61.300 0.122 0.000 1.363 76 I CB -0.237 37.873 38.000 0.183 0.000 1.051 76 I HN 0.248 nan 8.210 nan 0.000 0.413 77 L N 0.429 121.786 121.223 0.223 0.000 2.079 77 L HA -0.266 4.075 4.340 0.002 0.000 0.210 77 L C 2.147 179.204 176.870 0.313 0.000 1.081 77 L CA 2.006 57.024 54.840 0.296 0.000 0.752 77 L CB -0.678 41.500 42.059 0.198 0.000 0.896 77 L HN 0.440 nan 8.230 nan 0.000 0.433 78 H N -0.894 118.193 119.070 0.029 0.000 2.547 78 H HA -0.002 4.555 4.556 0.002 0.000 0.266 78 H C 1.115 176.456 175.328 0.021 0.000 0.988 78 H CA 0.057 56.113 56.048 0.014 0.000 1.147 78 H CB 0.517 30.275 29.762 -0.006 0.000 1.365 78 H HN 0.356 nan 8.280 nan 0.000 0.589 79 K N 0.630 121.122 120.400 0.153 0.000 2.358 79 K HA 0.193 4.514 4.320 0.002 0.000 0.200 79 K C 0.174 176.826 176.600 0.088 0.000 1.030 79 K CA -0.122 56.225 56.287 0.100 0.000 1.097 79 K CB 0.948 33.503 32.500 0.091 0.000 0.862 79 K HN 0.121 nan 8.250 nan 0.000 0.534 80 L N 1.215 122.499 121.223 0.100 0.000 2.464 80 L HA 0.169 4.510 4.340 0.002 0.000 0.264 80 L C -0.151 176.746 176.870 0.046 0.000 1.199 80 L CA 0.046 54.937 54.840 0.085 0.000 0.818 80 L CB 0.550 42.676 42.059 0.112 0.000 1.102 80 L HN -0.011 nan 8.230 nan 0.000 0.473 81 E N 0.647 120.876 120.200 0.049 0.000 2.283 81 E HA 0.566 4.917 4.350 0.002 0.000 0.258 81 E C -0.483 176.160 176.600 0.071 0.000 0.893 81 E CA 0.085 56.498 56.400 0.021 0.000 0.798 81 E CB 1.788 31.530 29.700 0.070 0.000 1.242 81 E HN 0.742 nan 8.360 nan 0.000 0.414 82 G N 3.173 111.912 108.800 -0.100 0.000 2.719 82 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 82 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 82 G C 0.234 175.188 174.900 0.090 0.000 1.201 82 G CA -0.560 44.569 45.100 0.048 0.000 0.768 82 G HN 0.478 nan 8.290 nan 0.000 0.629 83 N N 0.429 119.191 118.700 0.102 0.000 2.453 83 N HA -0.058 4.683 4.740 0.002 0.000 0.183 83 N C 2.414 177.967 175.510 0.071 0.000 1.041 83 N CA 1.807 54.899 53.050 0.071 0.000 0.900 83 N CB -0.225 38.299 38.487 0.062 0.000 0.961 83 N HN 0.983 nan 8.380 nan 0.000 0.443 84 G N 0.638 109.494 108.800 0.094 0.000 2.408 84 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 84 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 84 G C 1.482 176.406 174.900 0.040 0.000 1.150 84 G CA 0.333 45.466 45.100 0.055 0.000 0.776 84 G HN 0.313 nan 8.290 nan 0.000 0.542 85 Q N -0.274 119.562 119.800 0.059 0.000 2.062 85 Q HA 0.115 4.456 4.340 0.002 0.000 0.196 85 Q C 2.725 178.742 176.000 0.029 0.000 0.967 85 Q CA 0.625 56.451 55.803 0.038 0.000 0.832 85 Q CB -0.243 28.530 28.738 0.058 0.000 0.899 85 Q HN 0.423 nan 8.270 nan 0.000 0.442 86 L N 0.545 121.803 121.223 0.058 0.000 2.079 86 L HA -0.223 4.118 4.340 0.002 0.000 0.210 86 L C 2.576 179.478 176.870 0.053 0.000 1.081 86 L CA 1.033 55.925 54.840 0.086 0.000 0.752 86 L CB -0.796 41.316 42.059 0.088 0.000 0.896 86 L HN 0.203 nan 8.230 nan 0.000 0.433 87 A N 0.218 123.057 122.820 0.031 0.000 1.892 87 A HA -0.275 4.046 4.320 0.002 0.000 0.218 87 A C 2.489 180.054 177.584 -0.031 0.000 1.188 87 A CA 2.128 54.171 52.037 0.011 0.000 0.631 87 A CB -0.611 18.396 19.000 0.011 0.000 0.822 87 A HN 0.381 nan 8.150 nan 0.000 0.447 88 R N -0.668 119.800 120.500 -0.054 0.000 2.062 88 R HA -0.021 4.320 4.340 0.002 0.000 0.229 88 R C 2.355 178.527 176.300 -0.213 0.000 1.128 88 R CA 1.311 57.347 56.100 -0.105 0.000 0.960 88 R CB -0.426 29.820 30.300 -0.090 0.000 0.855 88 R HN 0.424 nan 8.270 nan 0.000 0.432 89 A N 0.857 123.520 122.820 -0.261 0.000 1.978 89 A HA -0.134 4.187 4.320 0.002 0.000 0.220 89 A C 2.313 179.395 177.584 -0.836 0.000 1.170 89 A CA 1.691 53.363 52.037 -0.609 0.000 0.636 89 A CB -0.694 18.071 19.000 -0.392 0.000 0.810 89 A HN 0.557 nan 8.150 nan 0.000 0.448 90 A N 0.106 122.767 122.820 -0.264 0.000 1.940 90 A HA -0.175 4.146 4.320 0.002 0.000 0.219 90 A C 2.024 179.567 177.584 -0.068 0.000 1.176 90 A CA 1.739 53.767 52.037 -0.014 0.000 0.631 90 A CB -0.367 18.684 19.000 0.085 0.000 0.814 90 A HN 0.595 nan 8.150 nan 0.000 0.446 91 K N -0.813 119.501 120.400 -0.144 0.000 2.418 91 K HA 0.232 4.553 4.320 0.002 0.000 0.195 91 K C 1.370 177.884 176.600 -0.143 0.000 1.035 91 K CA 0.623 56.852 56.287 -0.097 0.000 1.003 91 K CB -0.003 32.451 32.500 -0.078 0.000 0.793 91 K HN 0.521 nan 8.250 nan 0.000 0.494 92 I N -0.566 119.815 120.570 -0.316 0.000 2.585 92 I HA -0.106 4.064 4.170 0.002 0.000 0.254 92 I C 1.756 177.734 176.117 -0.230 0.000 1.129 92 I CA 0.694 61.790 61.300 -0.340 0.000 1.455 92 I CB -0.153 37.520 38.000 -0.546 0.000 1.111 92 I HN 0.208 nan 8.210 nan 0.000 0.433 93 W N 1.848 123.110 121.300 -0.064 0.000 2.302 93 W HA -0.193 4.468 4.660 0.002 0.000 0.320 93 W C -0.360 176.158 176.519 -0.001 0.000 1.241 93 W CA 0.649 57.961 57.345 -0.056 0.000 1.264 93 W CB -2.141 27.303 29.460 -0.026 0.000 1.154 93 W HN 0.111 nan 8.180 nan 0.000 0.483 94 P HA -0.198 nan 4.420 nan 0.000 0.217 94 P C 1.113 178.474 177.300 0.102 0.000 1.150 94 P CA 1.885 65.070 63.100 0.142 0.000 0.832 94 P CB -0.206 31.552 31.700 0.096 0.000 0.787 95 Q N -1.126 118.712 119.800 0.064 0.000 2.124 95 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 95 Q C 1.863 177.908 176.000 0.074 0.000 0.977 95 Q CA 0.992 56.821 55.803 0.043 0.000 0.850 95 Q CB -0.671 28.069 28.738 0.003 0.000 0.901 95 Q HN 0.176 nan 8.270 nan 0.000 0.429 96 L N 0.856 122.144 121.223 0.108 0.000 2.109 96 L HA -0.122 4.219 4.340 0.002 0.000 0.207 96 L C 2.101 179.145 176.870 0.289 0.000 1.086 96 L CA 1.684 56.630 54.840 0.176 0.000 0.760 96 L CB -0.642 41.506 42.059 0.149 0.000 0.910 96 L HN 0.193 nan 8.230 nan 0.000 0.437 97 E N -0.969 119.406 120.200 0.292 0.000 2.110 97 E HA -0.204 4.147 4.350 0.002 0.000 0.193 97 E C 2.179 178.828 176.600 0.082 0.000 0.988 97 E CA 1.162 57.691 56.400 0.214 0.000 0.804 97 E CB 0.033 29.814 29.700 0.136 0.000 0.745 97 E HN 0.490 nan 8.360 nan 0.000 0.458 98 A N 1.201 124.066 122.820 0.076 0.000 1.897 98 A HA -0.192 4.129 4.320 0.002 0.000 0.215 98 A C 2.027 179.631 177.584 0.033 0.000 1.181 98 A CA 1.337 53.394 52.037 0.033 0.000 0.620 98 A CB -0.683 18.333 19.000 0.026 0.000 0.821 98 A HN 0.300 nan 8.150 nan 0.000 0.443 99 N N 0.012 118.752 118.700 0.066 0.000 2.094 99 N HA -0.165 4.576 4.740 0.002 0.000 0.191 99 N C 1.644 177.197 175.510 0.071 0.000 1.023 99 N CA 2.205 55.293 53.050 0.063 0.000 0.857 99 N CB -0.392 38.145 38.487 0.084 0.000 1.013 99 N HN 0.398 nan 8.380 nan 0.000 0.426 100 T N 1.514 116.140 114.554 0.120 0.000 2.720 100 T HA -0.113 4.238 4.350 0.002 0.000 0.268 100 T C 1.776 176.483 174.700 0.011 0.000 1.037 100 T CA 1.096 63.256 62.100 0.100 0.000 1.144 100 T CB -0.151 68.783 68.868 0.110 0.000 0.864 100 T HN 0.309 nan 8.240 nan 0.000 0.444 101 Q N 0.755 120.542 119.800 -0.021 0.000 2.167 101 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 101 Q C 2.292 178.246 176.000 -0.076 0.000 0.970 101 Q CA 1.142 56.917 55.803 -0.047 0.000 0.855 101 Q CB -0.404 28.304 28.738 -0.049 0.000 0.911 101 Q HN 0.693 nan 8.270 nan 0.000 0.438 102 Q N 0.536 120.285 119.800 -0.085 0.000 1.965 102 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 102 Q C 2.151 177.993 176.000 -0.265 0.000 0.981 102 Q CA 1.057 56.744 55.803 -0.192 0.000 0.834 102 Q CB -0.155 28.510 28.738 -0.122 0.000 0.900 102 Q HN 0.320 nan 8.270 nan 0.000 0.426 103 I N 0.462 121.004 120.570 -0.046 0.000 2.194 103 I HA -0.312 3.859 4.170 0.002 0.000 0.246 103 I C 2.510 178.702 176.117 0.125 0.000 1.093 103 I CA 1.197 62.578 61.300 0.134 0.000 1.355 103 I CB -0.153 37.930 38.000 0.138 0.000 1.046 103 I HN 0.422 nan 8.210 nan 0.000 0.413 104 M N 0.386 120.012 119.600 0.043 0.000 2.296 104 M HA -0.189 4.292 4.480 0.002 0.000 0.265 104 M C 1.473 177.830 176.300 0.095 0.000 1.064 104 M CA 1.695 57.042 55.300 0.078 0.000 1.109 104 M CB -0.430 32.181 32.600 0.017 0.000 1.396 104 M HN 0.077 nan 8.290 nan 0.000 0.430 105 D N -1.445 118.928 120.400 -0.045 0.000 2.269 105 D HA -0.121 4.520 4.640 0.002 0.000 0.208 105 D C 1.693 177.989 176.300 -0.007 0.000 0.963 105 D CA 1.148 55.106 54.000 -0.070 0.000 0.864 105 D CB -0.163 40.526 40.800 -0.184 0.000 0.936 105 D HN 0.481 nan 8.370 nan 0.000 0.505 106 Y N -0.607 119.753 120.300 0.101 0.000 2.153 106 Y HA -0.222 4.329 4.550 0.002 0.000 0.289 106 Y C 2.317 178.294 175.900 0.129 0.000 1.119 106 Y CA 0.496 58.652 58.100 0.094 0.000 1.116 106 Y CB -0.448 38.068 38.460 0.093 0.000 1.004 106 Y HN -0.100 nan 8.280 nan 0.000 0.501 107 Y N 1.684 122.129 120.300 0.242 0.000 2.096 107 Y HA -0.402 4.149 4.550 0.002 0.000 0.276 107 Y C 1.787 177.767 175.900 0.132 0.000 1.209 107 Y CA 1.972 60.173 58.100 0.168 0.000 1.137 107 Y CB -0.484 38.045 38.460 0.115 0.000 0.956 107 Y HN 0.203 nan 8.280 nan 0.000 0.506 108 D N -1.088 119.419 120.400 0.178 0.000 2.196 108 D HA -0.094 4.547 4.640 0.002 0.000 0.228 108 D C 2.365 178.692 176.300 0.045 0.000 1.028 108 D CA 1.423 55.471 54.000 0.079 0.000 0.924 108 D CB -1.014 39.861 40.800 0.125 0.000 1.025 108 D HN 0.410 nan 8.370 nan 0.000 0.438 109 S N 1.147 116.885 115.700 0.064 0.000 2.502 109 S HA -0.187 4.284 4.470 0.002 0.000 0.219 109 S C 2.223 176.859 174.600 0.060 0.000 1.064 109 S CA 1.992 60.223 58.200 0.050 0.000 1.173 109 S CB -0.933 62.293 63.200 0.043 0.000 1.118 109 S HN 0.147 nan 8.310 nan 0.000 0.406 110 S N 2.362 118.121 115.700 0.099 0.000 2.414 110 S HA -0.192 4.279 4.470 0.002 0.000 0.238 110 S C 1.854 176.512 174.600 0.096 0.000 1.055 110 S CA 1.728 59.992 58.200 0.106 0.000 1.174 110 S CB -1.171 62.146 63.200 0.195 0.000 1.087 110 S HN 0.525 nan 8.310 nan 0.000 0.428 111 L N 1.685 122.978 121.223 0.117 0.000 2.089 111 L HA -0.180 4.161 4.340 0.002 0.000 0.213 111 L C 2.217 179.146 176.870 0.097 0.000 1.079 111 L CA 2.143 57.059 54.840 0.126 0.000 0.758 111 L CB -0.632 41.470 42.059 0.072 0.000 0.891 111 L HN 0.228 nan 8.230 nan 0.000 0.433 112 E N -0.848 119.371 120.200 0.031 0.000 2.028 112 E HA -0.172 4.179 4.350 0.002 0.000 0.190 112 E C 2.260 178.891 176.600 0.052 0.000 0.984 112 E CA 1.831 58.243 56.400 0.020 0.000 0.800 112 E CB -0.463 29.238 29.700 0.003 0.000 0.758 112 E HN 0.685 nan 8.360 nan 0.000 0.448 113 T N -1.529 113.041 114.554 0.026 0.000 2.833 113 T HA -0.049 4.302 4.350 0.002 0.000 0.269 113 T C 1.617 176.300 174.700 -0.029 0.000 1.054 113 T CA 1.103 63.174 62.100 -0.048 0.000 1.135 113 T CB -0.466 68.286 68.868 -0.193 0.000 0.869 113 T HN 0.157 nan 8.240 nan 0.000 0.466 114 A N 0.301 123.146 122.820 0.041 0.000 2.281 114 A HA 0.469 4.789 4.320 0.002 0.000 0.231 114 A C 1.510 179.155 177.584 0.102 0.000 1.317 114 A CA 0.041 52.146 52.037 0.114 0.000 0.959 114 A CB -0.727 18.407 19.000 0.223 0.000 0.900 114 A HN 0.559 nan 8.150 nan 0.000 0.497 115 I N -1.634 118.978 120.570 0.070 0.000 3.814 115 I HA 0.034 4.205 4.170 0.002 0.000 0.264 115 I C 1.049 177.193 176.117 0.045 0.000 1.145 115 I CA 0.441 61.731 61.300 -0.016 0.000 1.375 115 I CB -1.002 36.983 38.000 -0.026 0.000 1.638 115 I HN 0.213 nan 8.210 nan 0.000 0.432 116 D N 1.042 121.521 120.400 0.132 0.000 2.221 116 D HA -0.170 4.471 4.640 0.002 0.000 0.204 116 D C 0.305 176.626 176.300 0.035 0.000 0.982 116 D CA 1.442 55.496 54.000 0.090 0.000 0.857 116 D CB -0.155 40.715 40.800 0.115 0.000 0.934 116 D HN 0.426 nan 8.370 nan 0.000 0.475 117 H N 0.676 119.743 119.070 -0.005 0.000 2.410 117 H HA 0.153 4.709 4.556 0.001 0.000 0.232 117 H C -0.410 174.919 175.328 0.001 0.000 1.535 117 H CA -0.878 55.172 56.048 0.003 0.000 1.310 117 H CB -0.189 29.583 29.762 0.016 0.000 1.518 117 H HN -0.112 nan 8.280 nan 0.000 0.545 118 D N 2.644 123.088 120.400 0.074 0.000 2.455 118 D HA -0.101 4.540 4.640 0.002 0.000 0.265 118 D C -0.459 175.882 176.300 0.068 0.000 1.284 118 D CA 0.491 54.510 54.000 0.033 0.000 0.944 118 D CB 0.022 40.820 40.800 -0.003 0.000 1.121 118 D HN 0.743 nan 8.370 nan 0.000 0.525 119 N N 3.440 122.194 118.700 0.090 0.000 2.785 119 N HA -0.049 4.692 4.740 0.002 0.000 0.224 119 N C 0.545 176.159 175.510 0.173 0.000 1.448 119 N CA -0.729 52.395 53.050 0.122 0.000 0.748 119 N CB -0.506 38.043 38.487 0.103 0.000 1.385 119 N HN 0.220 nan 8.380 nan 0.000 0.538 120 Y N 1.087 121.429 120.300 0.069 0.000 2.318 120 Y HA -0.409 4.141 4.550 0.001 0.000 0.271 120 Y C 0.659 176.651 175.900 0.153 0.000 1.308 120 Y CA 2.137 60.311 58.100 0.123 0.000 1.120 120 Y CB -0.059 38.442 38.460 0.068 0.000 0.912 120 Y HN 0.492 nan 8.280 nan 0.000 0.534 121 L N -0.169 121.063 121.223 0.015 0.000 2.068 121 L HA -0.076 4.265 4.340 0.002 0.000 0.204 121 L C 2.338 179.164 176.870 -0.074 0.000 1.076 121 L CA 1.963 56.747 54.840 -0.093 0.000 0.753 121 L CB -0.901 41.167 42.059 0.014 0.000 0.910 121 L HN 0.152 nan 8.230 nan 0.000 0.439 122 E N -1.058 119.145 120.200 0.006 0.000 2.153 122 E HA -0.238 4.113 4.350 0.002 0.000 0.194 122 E C 1.977 178.581 176.600 0.007 0.000 0.988 122 E CA 1.161 57.563 56.400 0.004 0.000 0.811 122 E CB -0.212 29.505 29.700 0.028 0.000 0.746 122 E HN 0.366 nan 8.360 nan 0.000 0.466 123 F N 1.719 121.603 119.950 -0.111 0.000 2.128 123 F HA -0.160 4.368 4.527 0.001 0.000 0.295 123 F C 2.438 178.126 175.800 -0.187 0.000 1.100 123 F CA 1.561 59.492 58.000 -0.117 0.000 1.260 123 F CB -0.240 38.709 39.000 -0.084 0.000 1.009 123 F HN -0.117 nan 8.300 nan 0.000 0.476 124 Q N 0.527 120.114 119.800 -0.355 0.000 2.135 124 Q HA -0.273 4.068 4.340 0.002 0.000 0.204 124 Q C 2.171 177.944 176.000 -0.378 0.000 0.981 124 Q CA 2.151 57.652 55.803 -0.504 0.000 0.856 124 Q CB -0.474 27.904 28.738 -0.599 0.000 0.902 124 Q HN 0.551 nan 8.270 nan 0.000 0.425 125 Q N -0.642 118.998 119.800 -0.268 0.000 2.016 125 Q HA -0.074 4.267 4.340 0.002 0.000 0.200 125 Q C 2.002 177.857 176.000 -0.243 0.000 0.978 125 Q CA 1.998 57.681 55.803 -0.200 0.000 0.833 125 Q CB -0.579 28.084 28.738 -0.125 0.000 0.895 125 Q HN 0.311 nan 8.270 nan 0.000 0.427 126 V N 0.826 120.583 119.914 -0.260 0.000 2.278 126 V HA -0.306 3.815 4.120 0.002 0.000 0.251 126 V C 2.325 178.189 176.094 -0.383 0.000 1.062 126 V CA 2.017 64.136 62.300 -0.302 0.000 1.038 126 V CB -0.675 31.023 31.823 -0.208 0.000 0.646 126 V HN 0.435 nan 8.190 nan 0.000 0.447 127 L N -0.150 120.807 121.223 -0.442 0.000 2.353 127 L HA -0.153 4.188 4.340 0.002 0.000 0.220 127 L C 2.539 179.305 176.870 -0.174 0.000 1.133 127 L CA 1.598 56.230 54.840 -0.345 0.000 0.798 127 L CB -0.543 41.176 42.059 -0.566 0.000 0.922 127 L HN 0.418 nan 8.230 nan 0.000 0.445 128 S N -0.640 114.929 115.700 -0.218 0.000 2.425 128 S HA -0.117 4.354 4.470 0.002 0.000 0.225 128 S C 1.528 176.022 174.600 -0.176 0.000 1.024 128 S CA 0.696 58.816 58.200 -0.133 0.000 0.951 128 S CB 0.015 63.138 63.200 -0.129 0.000 0.796 128 S HN 0.407 nan 8.310 nan 0.000 0.498 129 D N 1.510 121.723 120.400 -0.312 0.000 2.123 129 D HA 0.005 4.646 4.640 0.002 0.000 0.200 129 D C 1.908 177.890 176.300 -0.530 0.000 0.976 129 D CA 0.991 54.721 54.000 -0.450 0.000 0.831 129 D CB -0.266 40.093 40.800 -0.734 0.000 0.974 129 D HN 0.447 nan 8.370 nan 0.000 0.469 130 I N 1.340 121.585 120.570 -0.542 0.000 2.315 130 I HA -0.133 4.038 4.170 0.002 0.000 0.248 130 I C 2.592 178.577 176.117 -0.219 0.000 1.117 130 I CA 1.079 62.214 61.300 -0.276 0.000 1.404 130 I CB -0.506 37.453 38.000 -0.068 0.000 1.071 130 I HN -0.008 nan 8.210 nan 0.000 0.419 131 G N 1.580 110.244 108.800 -0.226 0.000 2.446 131 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 131 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 131 G C 1.414 176.171 174.900 -0.238 0.000 1.168 131 G CA 0.872 45.775 45.100 -0.329 0.000 0.771 131 G HN 0.626 nan 8.290 nan 0.000 0.551 132 E N 0.431 120.547 120.200 -0.142 0.000 2.427 132 E HA 0.289 4.639 4.350 0.002 0.000 0.196 132 E C 2.294 178.836 176.600 -0.097 0.000 1.028 132 E CA 0.618 56.960 56.400 -0.096 0.000 0.864 132 E CB -0.038 29.632 29.700 -0.050 0.000 0.813 132 E HN 0.397 nan 8.360 nan 0.000 0.514 133 A N 1.095 123.856 122.820 -0.098 0.000 1.984 133 A HA 0.059 4.380 4.320 0.002 0.000 0.214 133 A C 2.041 179.502 177.584 -0.204 0.000 1.173 133 A CA 0.187 52.194 52.037 -0.050 0.000 0.673 133 A CB -0.128 18.940 19.000 0.114 0.000 0.830 133 A HN 0.190 nan 8.150 nan 0.000 0.453 134 L N 0.132 121.145 121.223 -0.351 0.000 2.156 134 L HA -0.033 4.308 4.340 0.002 0.000 0.208 134 L C 2.201 178.441 176.870 -1.050 0.000 1.095 134 L CA 1.969 56.369 54.840 -0.733 0.000 0.770 134 L CB -0.613 41.030 42.059 -0.693 0.000 0.914 134 L HN 0.587 nan 8.230 nan 0.000 0.439 135 E N -0.985 118.923 120.200 -0.486 0.000 2.072 135 E HA -0.171 4.180 4.350 0.002 0.000 0.190 135 E C 2.147 178.663 176.600 -0.140 0.000 0.982 135 E CA 0.898 57.169 56.400 -0.216 0.000 0.803 135 E CB 0.098 29.762 29.700 -0.060 0.000 0.755 135 E HN 0.479 nan 8.360 nan 0.000 0.453 136 A N 1.798 124.534 122.820 -0.141 0.000 1.877 136 A HA -0.218 4.103 4.320 0.002 0.000 0.216 136 A C 2.189 179.741 177.584 -0.054 0.000 1.186 136 A CA 1.677 53.675 52.037 -0.065 0.000 0.620 136 A CB -0.611 18.364 19.000 -0.043 0.000 0.822 136 A HN 0.229 nan 8.150 nan 0.000 0.443 137 R N -1.039 119.388 120.500 -0.122 0.000 2.091 137 R HA -0.134 4.207 4.340 0.002 0.000 0.238 137 R C 1.876 178.233 176.300 0.095 0.000 1.136 137 R CA 1.835 57.916 56.100 -0.032 0.000 0.959 137 R CB -0.524 29.743 30.300 -0.055 0.000 0.856 137 R HN 0.561 nan 8.270 nan 0.000 0.437 138 F N 0.312 120.280 119.950 0.030 0.000 2.202 138 F HA -0.218 4.310 4.527 0.002 0.000 0.301 138 F C 2.380 178.159 175.800 -0.034 0.000 1.082 138 F CA 0.568 58.560 58.000 -0.012 0.000 1.313 138 F CB -0.064 38.903 39.000 -0.055 0.000 1.024 138 F HN -0.091 nan 8.300 nan 0.000 0.495 139 V N 0.604 120.606 119.914 0.146 0.000 2.261 139 V HA -0.308 3.813 4.120 0.002 0.000 0.246 139 V C 2.265 178.378 176.094 0.032 0.000 1.047 139 V CA 1.652 63.989 62.300 0.063 0.000 1.015 139 V CB -0.681 31.160 31.823 0.030 0.000 0.642 139 V HN 0.306 nan 8.190 nan 0.000 0.446 140 L N -0.384 120.857 121.223 0.030 0.000 2.042 140 L HA -0.217 4.123 4.340 0.002 0.000 0.210 140 L C 2.614 179.483 176.870 -0.002 0.000 1.076 140 L CA 1.733 56.566 54.840 -0.012 0.000 0.749 140 L CB -0.557 41.495 42.059 -0.012 0.000 0.893 140 L HN 0.332 nan 8.230 nan 0.000 0.432 141 E N 0.411 120.664 120.200 0.089 0.000 2.049 141 E HA -0.252 4.098 4.350 0.002 0.000 0.198 141 E C 1.791 178.407 176.600 0.026 0.000 1.007 141 E CA 1.773 58.261 56.400 0.148 0.000 0.809 141 E CB -0.081 29.739 29.700 0.201 0.000 0.749 141 E HN 0.364 nan 8.360 nan 0.000 0.450 142 D N -0.071 120.311 120.400 -0.030 0.000 2.182 142 D HA -0.145 4.496 4.640 0.002 0.000 0.201 142 D C 1.702 177.985 176.300 -0.030 0.000 0.986 142 D CA 0.974 54.935 54.000 -0.065 0.000 0.847 142 D CB -0.144 40.621 40.800 -0.057 0.000 0.942 142 D HN 0.209 nan 8.370 nan 0.000 0.467 143 K N -0.153 120.229 120.400 -0.030 0.000 2.147 143 K HA -0.108 4.213 4.320 0.002 0.000 0.205 143 K C 1.835 178.410 176.600 -0.042 0.000 1.049 143 K CA 0.500 56.759 56.287 -0.046 0.000 0.936 143 K CB 0.026 32.480 32.500 -0.077 0.000 0.722 143 K HN 0.058 nan 8.250 nan 0.000 0.446 144 L N 0.818 122.027 121.223 -0.023 0.000 2.072 144 L HA -0.068 4.273 4.340 0.002 0.000 0.205 144 L C 2.042 178.982 176.870 0.115 0.000 1.079 144 L CA 1.361 56.212 54.840 0.017 0.000 0.752 144 L CB -0.447 41.645 42.059 0.056 0.000 0.906 144 L HN 0.134 nan 8.230 nan 0.000 0.436 145 I N -1.205 119.452 120.570 0.145 0.000 2.208 145 I HA -0.334 3.837 4.170 0.002 0.000 0.245 145 I C 2.213 178.376 176.117 0.077 0.000 1.097 145 I CA 0.902 62.288 61.300 0.143 0.000 1.363 145 I CB -0.173 37.845 38.000 0.031 0.000 1.051 145 I HN 0.198 nan 8.210 nan 0.000 0.413 146 L N -0.052 121.192 121.223 0.034 0.000 2.027 146 L HA -0.187 4.154 4.340 0.002 0.000 0.206 146 L C 2.344 179.230 176.870 0.026 0.000 1.074 146 L CA 1.776 56.627 54.840 0.019 0.000 0.745 146 L CB -0.879 41.179 42.059 -0.002 0.000 0.898 146 L HN 0.177 nan 8.230 nan 0.000 0.433 147 L N -1.674 119.562 121.223 0.022 0.000 2.042 147 L HA -0.229 4.112 4.340 0.002 0.000 0.210 147 L C 2.473 179.373 176.870 0.050 0.000 1.076 147 L CA 0.804 55.658 54.840 0.024 0.000 0.749 147 L CB -0.689 41.375 42.059 0.008 0.000 0.893 147 L HN 0.084 nan 8.230 nan 0.000 0.432 148 V N -0.263 119.695 119.914 0.074 0.000 2.332 148 V HA -0.295 3.826 4.120 0.002 0.000 0.248 148 V C 2.422 178.559 176.094 0.071 0.000 1.055 148 V CA 1.411 63.765 62.300 0.089 0.000 1.038 148 V CB -0.417 31.482 31.823 0.126 0.000 0.651 148 V HN 0.279 nan 8.190 nan 0.000 0.450 149 L N -0.194 121.065 121.223 0.061 0.000 2.093 149 L HA -0.092 4.249 4.340 0.002 0.000 0.208 149 L C 2.101 178.994 176.870 0.038 0.000 1.085 149 L CA 1.766 56.634 54.840 0.046 0.000 0.755 149 L CB -1.274 40.807 42.059 0.037 0.000 0.904 149 L HN 0.351 nan 8.230 nan 0.000 0.435 150 D N -0.634 119.787 120.400 0.035 0.000 2.183 150 D HA -0.039 4.602 4.640 0.002 0.000 0.203 150 D C 2.205 178.530 176.300 0.041 0.000 0.969 150 D CA 1.027 55.046 54.000 0.031 0.000 0.842 150 D CB 0.000 40.814 40.800 0.024 0.000 0.957 150 D HN 0.193 nan 8.370 nan 0.000 0.484 151 A N 1.929 124.779 122.820 0.050 0.000 1.879 151 A HA -0.343 3.978 4.320 0.002 0.000 0.234 151 A C 2.335 179.954 177.584 0.057 0.000 1.742 151 A CA 3.629 55.701 52.037 0.059 0.000 0.775 151 A CB -1.461 17.576 19.000 0.061 0.000 0.849 151 A HN 0.297 nan 8.150 nan 0.000 0.487 152 A N 0.049 122.899 122.820 0.049 0.000 1.879 152 A HA -0.369 3.952 4.320 0.002 0.000 0.222 152 A C 2.147 179.758 177.584 0.044 0.000 1.368 152 A CA 3.501 55.564 52.037 0.043 0.000 0.707 152 A CB -0.862 18.159 19.000 0.035 0.000 0.846 152 A HN 0.808 nan 8.150 nan 0.000 0.468 153 R N -0.547 119.974 120.500 0.035 0.000 2.115 153 R HA 0.001 4.342 4.340 0.002 0.000 0.230 153 R C 1.800 178.117 176.300 0.027 0.000 1.111 153 R CA 1.492 57.609 56.100 0.028 0.000 0.976 153 R CB -1.748 28.563 30.300 0.018 0.000 0.870 153 R HN 0.515 nan 8.270 nan 0.000 0.445 154 V N 1.731 121.667 119.914 0.036 0.000 3.573 154 V HA 0.011 4.132 4.120 0.002 0.000 0.270 154 V C 1.030 177.166 176.094 0.071 0.000 1.221 154 V CA 0.097 62.415 62.300 0.030 0.000 1.163 154 V CB -0.609 31.235 31.823 0.035 0.000 0.847 154 V HN 0.257 nan 8.190 nan 0.000 0.468 155 K N 0.272 120.741 120.400 0.116 0.000 2.286 155 K HA 0.094 4.415 4.320 0.002 0.000 0.256 155 K C 0.064 176.816 176.600 0.254 0.000 0.999 155 K CA -0.081 56.343 56.287 0.229 0.000 0.908 155 K CB 0.287 32.862 32.500 0.126 0.000 0.981 155 K HN 0.666 nan 8.250 nan 0.000 0.500 156 H N 0.556 119.630 119.070 0.007 0.000 2.760 156 H HA 0.276 4.833 4.556 0.002 0.000 0.301 156 H C -1.917 173.414 175.328 0.004 0.000 1.498 156 H CA -2.287 53.764 56.048 0.005 0.000 1.525 156 H CB 0.218 29.982 29.762 0.004 0.000 1.771 156 H HN 0.572 nan 8.280 nan 0.000 0.827 157 P HA 0.095 nan 4.420 nan 0.000 0.264 157 P C -0.401 176.945 177.300 0.076 0.000 1.229 157 P CA 0.008 63.197 63.100 0.149 0.000 0.780 157 P CB 0.193 31.938 31.700 0.076 0.000 0.808 158 A N 0.000 122.827 122.820 0.011 0.000 2.254 158 A HA 0.000 4.321 4.320 0.002 0.000 0.244 158 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 158 A CB 0.000 18.790 19.000 -0.351 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486