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 1cvs_1_C DATA FIRST_RESID 149 DATA SEQUENCE MPVAPYWTSP EKMEKKLHAV PAAKTVKFKc PSSGTPQPTL RWLKNGKEFK DATA SEQUENCE PDHRIGGYKV RYATWSIIMD SVVPSDKGNY TcIVENEYGS INHTYQLDVV DATA SEQUENCE ERSPHRPILQ AGLPANKTVA LGSNVEFMcK VYSDPQPHIQ WLKHIEVNGS DATA SEQUENCE KIGPDNLPYV QILKTAGVNT TDKEMEVLHL RNVSFEDAGE YTcLAGNSIG DATA SEQUENCE LSHHSAWLTV L 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 149 M HA 0.000 nan 4.480 nan 0.000 0.227 149 M C 0.000 176.230 176.300 -0.117 0.000 1.140 149 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 149 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 150 P HA 0.211 nan 4.420 nan 0.000 0.258 150 P C -1.118 175.921 177.300 -0.435 0.000 1.172 150 P CA 0.038 62.836 63.100 -0.504 0.000 0.762 150 P CB 0.418 31.532 31.700 -0.976 0.000 0.764 151 V N 2.878 122.644 119.914 -0.246 0.000 2.623 151 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 151 V C 0.189 176.320 176.094 0.062 0.000 1.054 151 V CA -1.058 61.187 62.300 -0.092 0.000 0.882 151 V CB 1.919 33.743 31.823 0.003 0.000 1.002 151 V HN 0.649 nan 8.190 nan 0.000 0.424 152 A N 7.093 129.950 122.820 0.061 0.000 2.386 152 A HA 0.708 5.028 4.320 -0.000 0.000 0.248 152 A C -2.200 175.431 177.584 0.078 0.000 1.082 152 A CA -1.214 50.887 52.037 0.106 0.000 0.789 152 A CB -0.029 19.006 19.000 0.059 0.000 1.025 152 A HN 0.627 nan 8.150 nan 0.000 0.490 153 P HA 0.205 nan 4.420 nan 0.000 0.266 153 P C -1.282 175.872 177.300 -0.244 0.000 1.195 153 P CA 0.851 63.841 63.100 -0.183 0.000 0.768 153 P CB 0.086 31.612 31.700 -0.289 0.000 0.838 154 Y N -1.320 118.709 120.300 -0.451 0.000 2.571 154 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 154 Y C -1.155 174.466 175.900 -0.465 0.000 1.076 154 Y CA -1.878 55.921 58.100 -0.502 0.000 1.029 154 Y CB 0.485 38.792 38.460 -0.254 0.000 1.308 154 Y HN 0.292 nan 8.280 nan 0.000 0.461 155 W N 2.327 123.570 121.300 -0.095 0.000 2.303 155 W HA 0.355 5.015 4.660 -0.000 0.000 0.318 155 W C 0.978 177.427 176.519 -0.116 0.000 1.362 155 W CA 0.222 57.458 57.345 -0.183 0.000 1.234 155 W CB 1.367 30.760 29.460 -0.112 0.000 1.248 155 W HN 0.830 nan 8.180 nan 0.000 0.546 156 T N -1.949 112.621 114.554 0.027 0.000 3.057 156 T HA 0.051 4.401 4.350 -0.000 0.000 0.254 156 T C 0.695 175.444 174.700 0.082 0.000 1.094 156 T CA 0.158 62.278 62.100 0.033 0.000 1.088 156 T CB 0.028 68.852 68.868 -0.072 0.000 0.934 156 T HN 0.236 nan 8.240 nan 0.000 0.497 157 S N 2.557 118.302 115.700 0.075 0.000 2.407 157 S HA 0.320 4.790 4.470 -0.000 0.000 0.166 157 S C -2.037 172.559 174.600 -0.006 0.000 1.445 157 S CA -0.887 57.340 58.200 0.045 0.000 1.260 157 S CB 1.522 64.749 63.200 0.044 0.000 1.401 157 S HN 0.302 nan 8.310 nan 0.000 0.379 158 P HA -0.110 nan 4.420 nan 0.000 0.223 158 P C 1.263 178.507 177.300 -0.092 0.000 1.144 158 P CA 1.312 64.347 63.100 -0.109 0.000 0.783 158 P CB 0.172 31.860 31.700 -0.020 0.000 0.771 159 E N 0.931 121.113 120.200 -0.030 0.000 2.150 159 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 159 E C 2.054 178.648 176.600 -0.010 0.000 0.985 159 E CA 1.881 58.274 56.400 -0.013 0.000 0.814 159 E CB -1.465 28.240 29.700 0.007 0.000 0.752 159 E HN 0.487 nan 8.360 nan 0.000 0.466 160 K N -0.449 119.945 120.400 -0.010 0.000 2.551 160 K HA 0.570 4.890 4.320 -0.000 0.000 0.204 160 K C 1.434 178.053 176.600 0.032 0.000 1.033 160 K CA 0.673 56.971 56.287 0.018 0.000 1.187 160 K CB -0.474 32.048 32.500 0.038 0.000 0.900 160 K HN 0.488 nan 8.250 nan 0.000 0.499 161 M N -1.113 118.471 119.600 -0.027 0.000 2.268 161 M HA 0.122 4.602 4.480 -0.000 0.000 0.355 161 M C 2.176 178.513 176.300 0.062 0.000 0.938 161 M CA 0.767 56.054 55.300 -0.021 0.000 1.025 161 M CB 1.326 33.618 32.600 -0.512 0.000 1.773 161 M HN 0.426 nan 8.290 nan 0.000 0.613 162 E N 1.900 122.119 120.200 0.032 0.000 2.171 162 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 162 E C 1.324 177.986 176.600 0.103 0.000 0.997 162 E CA 1.267 57.696 56.400 0.048 0.000 0.810 162 E CB -0.375 29.337 29.700 0.019 0.000 0.738 162 E HN 0.482 nan 8.360 nan 0.000 0.467 163 K N 0.617 121.095 120.400 0.129 0.000 2.127 163 K HA 0.295 4.615 4.320 -0.000 0.000 0.261 163 K C 1.546 178.308 176.600 0.270 0.000 1.129 163 K CA 0.608 56.952 56.287 0.095 0.000 0.993 163 K CB 0.381 32.849 32.500 -0.053 0.000 1.410 163 K HN 0.239 nan 8.250 nan 0.000 0.380 164 K N 3.400 123.948 120.400 0.246 0.000 2.097 164 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 164 K C 0.732 177.530 176.600 0.329 0.000 1.050 164 K CA 1.085 57.545 56.287 0.289 0.000 0.938 164 K CB -0.363 32.185 32.500 0.080 0.000 0.718 164 K HN 0.545 nan 8.250 nan 0.000 0.442 165 L N 1.866 123.206 121.223 0.195 0.000 2.264 165 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 165 L C -1.383 175.575 176.870 0.146 0.000 1.044 165 L CA -0.875 54.078 54.840 0.188 0.000 0.807 165 L CB 1.026 43.138 42.059 0.090 0.000 1.192 165 L HN 0.377 nan 8.230 nan 0.000 0.425 166 H N 4.821 123.973 119.070 0.137 0.000 2.673 166 H HA 0.713 5.269 4.556 -0.000 0.000 0.293 166 H C -0.345 175.032 175.328 0.082 0.000 1.065 166 H CA -0.083 56.039 56.048 0.123 0.000 1.236 166 H CB 1.206 31.101 29.762 0.221 0.000 1.389 166 H HN 0.793 nan 8.280 nan 0.000 0.481 167 A N 3.251 126.134 122.820 0.105 0.000 2.304 167 A HA 0.736 5.056 4.320 -0.000 0.000 0.323 167 A C -0.410 177.199 177.584 0.041 0.000 1.195 167 A CA -0.582 51.498 52.037 0.071 0.000 0.826 167 A CB 0.427 19.453 19.000 0.042 0.000 1.184 167 A HN 0.567 nan 8.150 nan 0.000 0.496 168 V N -0.538 119.398 119.914 0.036 0.000 3.178 168 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 168 V C -3.149 172.949 176.094 0.007 0.000 1.262 168 V CA -2.328 59.979 62.300 0.011 0.000 1.030 168 V CB 2.153 33.974 31.823 -0.002 0.000 1.074 168 V HN 0.686 nan 8.190 nan 0.000 0.438 169 P HA 0.391 nan 4.420 nan 0.000 0.280 169 P C 0.069 177.367 177.300 -0.004 0.000 1.244 169 P CA 0.301 63.400 63.100 -0.002 0.000 0.784 169 P CB 1.329 33.023 31.700 -0.009 0.000 0.913 170 A N 3.487 126.309 122.820 0.003 0.000 2.613 170 A HA 0.293 4.613 4.320 -0.000 0.000 0.230 170 A C 1.400 178.982 177.584 -0.004 0.000 1.051 170 A CA 1.135 53.174 52.037 0.004 0.000 0.754 170 A CB -1.188 17.820 19.000 0.013 0.000 0.979 170 A HN 0.925 nan 8.150 nan 0.000 0.510 171 A N -1.000 121.815 122.820 -0.007 0.000 3.528 171 A HA 0.145 4.465 4.320 -0.000 0.000 0.246 171 A C 0.996 178.564 177.584 -0.026 0.000 1.115 171 A CA 2.002 54.031 52.037 -0.013 0.000 1.486 171 A CB -2.701 16.294 19.000 -0.009 0.000 1.018 171 A HN 2.519 nan 8.150 nan 0.000 0.877 172 K N 0.470 120.849 120.400 -0.035 0.000 2.202 172 K HA 0.603 4.923 4.320 -0.000 0.000 0.264 172 K C 0.163 176.716 176.600 -0.078 0.000 1.010 172 K CA 0.709 56.964 56.287 -0.052 0.000 0.940 172 K CB 0.026 32.495 32.500 -0.052 0.000 0.983 172 K HN 0.866 nan 8.250 nan 0.000 0.475 173 T N 1.843 116.342 114.554 -0.093 0.000 2.780 173 T HA 0.413 4.763 4.350 -0.000 0.000 0.294 173 T C -0.360 174.223 174.700 -0.195 0.000 0.949 173 T CA -0.369 61.655 62.100 -0.126 0.000 1.074 173 T CB 0.731 69.534 68.868 -0.107 0.000 0.910 173 T HN 0.382 nan 8.240 nan 0.000 0.501 174 V N 3.284 123.024 119.914 -0.290 0.000 2.483 174 V HA 0.814 4.934 4.120 -0.000 0.000 0.295 174 V C 0.253 175.962 176.094 -0.642 0.000 1.035 174 V CA -0.772 61.226 62.300 -0.503 0.000 0.896 174 V CB 1.421 32.851 31.823 -0.656 0.000 0.986 174 V HN 0.965 nan 8.190 nan 0.000 0.447 175 K N 4.089 124.052 120.400 -0.728 0.000 2.471 175 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 175 K C -1.411 174.743 176.600 -0.743 0.000 0.938 175 K CA -0.460 55.458 56.287 -0.614 0.000 0.796 175 K CB 1.477 33.796 32.500 -0.302 0.000 1.161 175 K HN 0.423 nan 8.250 nan 0.000 0.425 176 F N 1.412 121.100 119.950 -0.437 0.000 2.426 176 F HA 0.667 5.194 4.527 -0.000 0.000 0.348 176 F C 0.795 176.615 175.800 0.033 0.000 1.124 176 F CA -1.171 56.572 58.000 -0.429 0.000 1.008 176 F CB 2.029 40.714 39.000 -0.525 0.000 1.139 176 F HN 0.663 nan 8.300 nan 0.000 0.452 177 K N 0.955 121.559 120.400 0.341 0.000 2.221 177 K HA 0.739 5.059 4.320 -0.000 0.000 0.258 177 K C -0.841 176.058 176.600 0.498 0.000 0.944 177 K CA -0.571 55.974 56.287 0.430 0.000 0.823 177 K CB 1.153 33.800 32.500 0.245 0.000 1.113 177 K HN 0.872 nan 8.250 nan 0.000 0.431 178 c N 4.387 123.269 118.600 0.470 0.000 3.401 178 c HA 0.334 4.904 4.570 -0.000 0.000 0.204 178 c C -2.532 171.698 174.090 0.234 0.000 1.522 178 c CA -1.508 54.970 56.329 0.248 0.000 1.409 178 c CB 0.015 42.664 42.510 0.233 0.000 1.967 178 c HN 0.789 nan 8.230 nan 0.000 0.496 179 P HA 0.102 nan 4.420 nan 0.000 0.257 179 P C 0.193 177.376 177.300 -0.194 0.000 1.189 179 P CA 1.231 64.309 63.100 -0.036 0.000 0.780 179 P CB 0.482 32.222 31.700 0.068 0.000 0.772 180 S N 1.872 117.052 115.700 -0.866 0.000 2.806 180 S HA 0.882 5.352 4.470 -0.000 0.000 0.306 180 S C -0.688 173.263 174.600 -1.081 0.000 1.167 180 S CA -0.700 56.981 58.200 -0.865 0.000 0.847 180 S CB 2.003 64.659 63.200 -0.907 0.000 1.216 180 S HN 0.318 nan 8.310 nan 0.000 0.532 181 S N -1.660 113.414 115.700 -1.043 0.000 2.636 181 S HA 0.873 5.343 4.470 -0.000 0.000 0.268 181 S C -0.776 173.471 174.600 -0.590 0.000 1.159 181 S CA 0.062 57.814 58.200 -0.748 0.000 0.815 181 S CB 0.961 63.737 63.200 -0.707 0.000 1.130 181 S HN 2.342 nan 8.310 nan 0.000 0.471 182 G N 0.651 109.373 108.800 -0.129 0.000 2.347 182 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 182 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 182 G C -1.000 173.971 174.900 0.119 0.000 1.481 182 G CA 0.177 45.330 45.100 0.088 0.000 0.914 182 G HN 1.402 nan 8.290 nan 0.000 0.638 183 T N -0.211 114.425 114.554 0.137 0.000 2.879 183 T HA 0.805 5.155 4.350 -0.000 0.000 0.290 183 T C -2.788 172.032 174.700 0.199 0.000 0.993 183 T CA -1.670 60.509 62.100 0.131 0.000 0.975 183 T CB 2.940 71.863 68.868 0.092 0.000 0.981 183 T HN 0.535 nan 8.240 nan 0.000 0.439 184 P HA 0.131 nan 4.420 nan 0.000 0.272 184 P C -0.225 177.152 177.300 0.127 0.000 1.223 184 P CA -0.369 62.816 63.100 0.141 0.000 0.784 184 P CB 0.568 32.337 31.700 0.114 0.000 0.923 185 Q N 3.450 123.321 119.800 0.119 0.000 2.478 185 Q HA 0.005 4.345 4.340 -0.000 0.000 0.323 185 Q C -1.806 174.293 176.000 0.165 0.000 1.087 185 Q CA -0.335 55.560 55.803 0.154 0.000 1.056 185 Q CB -0.559 28.261 28.738 0.136 0.000 1.018 185 Q HN 0.325 nan 8.270 nan 0.000 0.387 186 P HA 0.082 nan 4.420 nan 0.000 0.274 186 P C -0.807 176.661 177.300 0.280 0.000 1.256 186 P CA -0.405 62.813 63.100 0.196 0.000 0.795 186 P CB 0.652 32.415 31.700 0.105 0.000 1.038 187 T N -1.518 113.154 114.554 0.196 0.000 2.907 187 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 187 T C -0.278 174.579 174.700 0.261 0.000 1.004 187 T CA -0.865 61.347 62.100 0.186 0.000 1.063 187 T CB 0.693 69.624 68.868 0.106 0.000 0.992 187 T HN 0.343 nan 8.240 nan 0.000 0.483 188 L N 4.045 125.445 121.223 0.295 0.000 2.325 188 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 188 L C -0.279 176.711 176.870 0.200 0.000 1.004 188 L CA -0.880 54.125 54.840 0.275 0.000 0.823 188 L CB 1.182 43.465 42.059 0.375 0.000 1.236 188 L HN 0.989 nan 8.230 nan 0.000 0.415 189 R N 2.693 123.224 120.500 0.052 0.000 2.771 189 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 189 R C -2.112 174.166 176.300 -0.036 0.000 0.987 189 R CA -0.865 55.308 56.100 0.123 0.000 0.908 189 R CB 1.374 31.759 30.300 0.141 0.000 1.213 189 R HN 0.381 nan 8.270 nan 0.000 0.468 190 W N 1.546 122.968 121.300 0.203 0.000 2.719 190 W HA 0.641 5.301 4.660 -0.000 0.000 0.352 190 W C -0.757 175.872 176.519 0.184 0.000 1.085 190 W CA -0.829 56.639 57.345 0.205 0.000 1.187 190 W CB 1.717 31.335 29.460 0.264 0.000 1.417 190 W HN 0.227 nan 8.180 nan 0.000 0.557 191 L N 2.211 123.642 121.223 0.347 0.000 2.438 191 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 191 L C -0.390 176.395 176.870 -0.141 0.000 0.972 191 L CA -1.145 53.765 54.840 0.117 0.000 0.831 191 L CB 1.916 43.999 42.059 0.039 0.000 1.273 191 L HN 0.319 nan 8.230 nan 0.000 0.405 192 K N 4.035 124.197 120.400 -0.397 0.000 2.262 192 K HA 0.241 4.561 4.320 -0.000 0.000 0.282 192 K C 0.007 176.316 176.600 -0.485 0.000 1.066 192 K CA -0.264 55.508 56.287 -0.859 0.000 0.901 192 K CB 0.392 32.194 32.500 -1.164 0.000 1.089 192 K HN 0.636 nan 8.250 nan 0.000 0.476 193 N N 3.474 121.897 118.700 -0.462 0.000 2.721 193 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 193 N C 0.523 175.938 175.510 -0.158 0.000 1.072 193 N CA 1.273 54.166 53.050 -0.262 0.000 0.710 193 N CB -1.367 36.989 38.487 -0.219 0.000 0.993 193 N HN 1.077 nan 8.380 nan 0.000 0.547 194 G N -2.816 105.900 108.800 -0.139 0.000 2.179 194 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 194 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 194 G C 0.202 175.077 174.900 -0.043 0.000 0.977 194 G CA 1.631 46.686 45.100 -0.075 0.000 0.641 194 G HN 1.015 nan 8.290 nan 0.000 0.533 195 K N -0.111 120.258 120.400 -0.052 0.000 2.185 195 K HA 0.960 5.280 4.320 -0.000 0.000 0.240 195 K C 0.333 176.950 176.600 0.029 0.000 0.983 195 K CA 0.952 57.238 56.287 -0.003 0.000 0.873 195 K CB 0.141 32.646 32.500 0.008 0.000 1.118 195 K HN 1.861 nan 8.250 nan 0.000 0.441 196 E N 0.335 120.577 120.200 0.070 0.000 2.502 196 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 196 E C -0.610 176.045 176.600 0.092 0.000 0.974 196 E CA 0.135 56.601 56.400 0.110 0.000 0.936 196 E CB -0.176 29.597 29.700 0.122 0.000 0.926 196 E HN 0.754 nan 8.360 nan 0.000 0.459 197 F N 1.645 121.549 119.950 -0.076 0.000 2.359 197 F HA 0.549 5.076 4.527 -0.000 0.000 0.370 197 F C 0.639 176.448 175.800 0.015 0.000 1.077 197 F CA -0.638 57.232 58.000 -0.217 0.000 1.136 197 F CB 0.298 39.254 39.000 -0.072 0.000 1.387 197 F HN 0.672 nan 8.300 nan 0.000 0.468 198 K N 5.632 125.938 120.400 -0.157 0.000 2.118 198 K HA 0.395 4.715 4.320 -0.000 0.000 0.264 198 K C -2.310 174.338 176.600 0.080 0.000 1.000 198 K CA -1.577 54.788 56.287 0.130 0.000 0.929 198 K CB -0.209 32.490 32.500 0.332 0.000 1.021 198 K HN 0.434 nan 8.250 nan 0.000 0.463 199 P HA -0.154 nan 4.420 nan 0.000 0.225 199 P C -0.393 176.841 177.300 -0.110 0.000 1.148 199 P CA 1.139 63.934 63.100 -0.508 0.000 0.779 199 P CB 0.188 31.372 31.700 -0.861 0.000 0.780 200 D N -1.634 118.773 120.400 0.011 0.000 2.349 200 D HA -0.054 4.586 4.640 -0.000 0.000 0.224 200 D C 1.212 177.539 176.300 0.045 0.000 1.029 200 D CA 0.522 54.524 54.000 0.005 0.000 0.879 200 D CB -0.747 40.032 40.800 -0.035 0.000 0.906 200 D HN 0.316 nan 8.370 nan 0.000 0.528 201 H N 0.153 119.273 119.070 0.083 0.000 2.556 201 H HA 0.135 4.691 4.556 -0.000 0.000 0.268 201 H C 0.314 175.771 175.328 0.216 0.000 0.996 201 H CA 0.525 56.687 56.048 0.190 0.000 1.157 201 H CB 0.104 30.083 29.762 0.362 0.000 1.355 201 H HN 0.103 nan 8.280 nan 0.000 0.597 202 R N -0.599 120.061 120.500 0.267 0.000 2.594 202 R HA 0.233 4.573 4.340 -0.000 0.000 0.265 202 R C -1.384 174.990 176.300 0.123 0.000 1.070 202 R CA -0.887 55.341 56.100 0.214 0.000 0.909 202 R CB 1.025 31.503 30.300 0.297 0.000 1.243 202 R HN -0.163 nan 8.270 nan 0.000 0.455 203 I N 2.326 122.949 120.570 0.087 0.000 2.775 203 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 203 I C 1.600 177.742 176.117 0.042 0.000 1.203 203 I CA 2.180 63.510 61.300 0.049 0.000 1.433 203 I CB 0.247 38.270 38.000 0.038 0.000 1.354 203 I HN 1.120 nan 8.210 nan 0.000 0.579 204 G N 4.180 112.989 108.800 0.014 0.000 2.245 204 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 204 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 204 G C 0.929 175.821 174.900 -0.013 0.000 0.985 204 G CA 0.571 45.671 45.100 0.000 0.000 0.625 204 G HN 1.594 nan 8.290 nan 0.000 0.536 205 G N -0.505 108.297 108.800 0.004 0.000 2.574 205 G HA2 0.258 4.218 3.960 -0.000 0.000 0.286 205 G HA3 0.258 4.218 3.960 -0.000 0.000 0.286 205 G C 0.094 175.023 174.900 0.049 0.000 1.212 205 G CA 1.566 46.639 45.100 -0.045 0.000 0.979 205 G HN 2.448 nan 8.290 nan 0.000 0.557 206 Y N -3.441 116.801 120.300 -0.096 0.000 2.620 206 Y HA 0.769 5.319 4.550 -0.000 0.000 0.331 206 Y C -0.350 175.475 175.900 -0.124 0.000 1.173 206 Y CA -0.278 57.754 58.100 -0.112 0.000 1.076 206 Y CB 0.332 38.719 38.460 -0.123 0.000 1.336 206 Y HN 1.328 nan 8.280 nan 0.000 0.459 207 K N 1.019 121.462 120.400 0.071 0.000 2.182 207 K HA 0.817 5.137 4.320 -0.000 0.000 0.262 207 K C -1.534 175.077 176.600 0.018 0.000 0.957 207 K CA -0.617 55.667 56.287 -0.006 0.000 0.842 207 K CB 1.694 34.172 32.500 -0.036 0.000 1.099 207 K HN 0.784 nan 8.250 nan 0.000 0.438 208 V N 2.667 122.554 119.914 -0.045 0.000 2.275 208 V HA 0.523 4.643 4.120 -0.000 0.000 0.272 208 V C 0.617 176.499 176.094 -0.354 0.000 1.028 208 V CA -0.814 61.376 62.300 -0.184 0.000 0.810 208 V CB 0.715 32.388 31.823 -0.250 0.000 1.043 208 V HN 0.988 nan 8.190 nan 0.000 0.453 209 R N 3.037 123.421 120.500 -0.193 0.000 2.272 209 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 209 R C 0.282 176.469 176.300 -0.187 0.000 1.117 209 R CA -0.099 55.928 56.100 -0.122 0.000 0.966 209 R CB -0.815 29.462 30.300 -0.039 0.000 1.049 209 R HN 0.765 nan 8.270 nan 0.000 0.477 210 Y N 1.667 121.906 120.300 -0.101 0.000 2.293 210 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 210 Y C 2.709 178.302 175.900 -0.513 0.000 1.137 210 Y CA 1.727 59.647 58.100 -0.300 0.000 1.202 210 Y CB -0.127 38.163 38.460 -0.282 0.000 0.990 210 Y HN 0.713 nan 8.280 nan 0.000 0.537 211 A N -0.489 122.256 122.820 -0.125 0.000 2.067 211 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 211 A C 1.922 179.454 177.584 -0.086 0.000 1.158 211 A CA 1.963 53.922 52.037 -0.128 0.000 0.661 211 A CB -0.848 18.142 19.000 -0.018 0.000 0.801 211 A HN 0.412 nan 8.150 nan 0.000 0.452 212 T N -4.512 110.015 114.554 -0.045 0.000 3.023 212 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 212 T C 0.059 174.943 174.700 0.307 0.000 1.038 212 T CA 0.050 62.227 62.100 0.129 0.000 0.962 212 T CB -0.426 68.502 68.868 0.099 0.000 1.018 212 T HN 0.647 nan 8.240 nan 0.000 0.521 213 W N 2.926 124.323 121.300 0.161 0.000 5.361 213 W HA -0.239 4.421 4.660 -0.000 0.000 0.385 213 W C 0.375 177.089 176.519 0.324 0.000 1.458 213 W CA 0.265 57.741 57.345 0.218 0.000 0.922 213 W CB -2.397 27.181 29.460 0.197 0.000 2.606 213 W HN 0.459 nan 8.180 nan 0.000 1.450 214 S N -0.916 115.019 115.700 0.391 0.000 2.627 214 S HA 0.867 5.337 4.470 -0.000 0.000 0.283 214 S C -0.842 173.834 174.600 0.126 0.000 1.127 214 S CA -1.205 57.218 58.200 0.373 0.000 0.863 214 S CB 3.050 66.361 63.200 0.184 0.000 1.121 214 S HN 0.385 nan 8.310 nan 0.000 0.479 215 I N 0.946 121.387 120.570 -0.215 0.000 2.608 215 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 215 I C -1.789 174.075 176.117 -0.420 0.000 1.049 215 I CA -1.483 59.512 61.300 -0.509 0.000 1.063 215 I CB 1.304 38.520 38.000 -1.307 0.000 1.248 215 I HN 0.758 nan 8.210 nan 0.000 0.424 216 I N 7.442 127.852 120.570 -0.267 0.000 2.498 216 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 216 I C -0.891 175.128 176.117 -0.164 0.000 1.032 216 I CA -0.615 60.536 61.300 -0.248 0.000 1.073 216 I CB 2.107 40.011 38.000 -0.160 0.000 1.251 216 I HN 0.462 nan 8.210 nan 0.000 0.426 217 M N 4.633 124.098 119.600 -0.225 0.000 2.326 217 M HA 0.414 4.894 4.480 -0.000 0.000 0.306 217 M C -1.306 174.925 176.300 -0.115 0.000 1.054 217 M CA -0.726 54.503 55.300 -0.118 0.000 0.922 217 M CB 2.230 34.748 32.600 -0.136 0.000 1.632 217 M HN 0.401 nan 8.290 nan 0.000 0.436 218 D N 1.010 121.379 120.400 -0.053 0.000 2.340 218 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 218 D C 0.152 176.432 176.300 -0.033 0.000 1.080 218 D CA 0.179 54.149 54.000 -0.050 0.000 0.971 218 D CB 1.576 42.356 40.800 -0.032 0.000 1.137 218 D HN 0.743 nan 8.370 nan 0.000 0.475 219 S N 0.347 116.027 115.700 -0.034 0.000 3.245 219 S HA -0.155 4.315 4.470 -0.000 0.000 0.306 219 S C 0.118 174.713 174.600 -0.009 0.000 0.878 219 S CA -0.188 58.001 58.200 -0.019 0.000 1.354 219 S CB -1.392 61.803 63.200 -0.007 0.000 0.969 219 S HN 0.344 nan 8.310 nan 0.000 0.493 220 V N 2.844 122.743 119.914 -0.024 0.000 2.585 220 V HA 0.672 4.792 4.120 -0.000 0.000 0.296 220 V C 0.804 176.906 176.094 0.013 0.000 1.035 220 V CA -0.024 62.270 62.300 -0.009 0.000 1.084 220 V CB 0.844 32.642 31.823 -0.041 0.000 0.953 220 V HN 0.902 nan 8.190 nan 0.000 0.483 221 V N 1.440 121.376 119.914 0.035 0.000 3.103 221 V HA 0.635 4.755 4.120 -0.000 0.000 0.318 221 V C -1.808 174.317 176.094 0.051 0.000 1.114 221 V CA -2.190 60.134 62.300 0.039 0.000 1.020 221 V CB 1.310 33.158 31.823 0.042 0.000 1.085 221 V HN 0.550 nan 8.190 nan 0.000 0.446 222 P HA -0.173 nan 4.420 nan 0.000 0.217 222 P C 1.885 179.221 177.300 0.060 0.000 1.151 222 P CA 2.480 65.610 63.100 0.051 0.000 0.849 222 P CB -0.010 31.715 31.700 0.041 0.000 0.787 223 S N -1.756 113.982 115.700 0.063 0.000 2.469 223 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 223 S C 1.562 176.219 174.600 0.096 0.000 0.998 223 S CA 1.206 59.449 58.200 0.072 0.000 0.957 223 S CB -0.977 62.268 63.200 0.075 0.000 0.764 223 S HN 0.128 nan 8.310 nan 0.000 0.514 224 D N 1.381 121.849 120.400 0.114 0.000 2.289 224 D HA 0.083 4.723 4.640 -0.000 0.000 0.207 224 D C 0.383 176.804 176.300 0.203 0.000 0.966 224 D CA 0.381 54.485 54.000 0.172 0.000 0.868 224 D CB -0.084 40.801 40.800 0.141 0.000 0.943 224 D HN 0.502 nan 8.370 nan 0.000 0.514 225 K N 0.886 121.365 120.400 0.132 0.000 2.530 225 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 225 K C 0.676 177.336 176.600 0.101 0.000 1.004 225 K CA 0.585 56.948 56.287 0.126 0.000 1.071 225 K CB 0.567 33.113 32.500 0.076 0.000 0.876 225 K HN 0.148 nan 8.250 nan 0.000 0.487 226 G N 2.053 110.932 108.800 0.132 0.000 2.345 226 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.285 226 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.285 226 G C -1.696 173.192 174.900 -0.020 0.000 1.297 226 G CA -0.940 44.144 45.100 -0.026 0.000 0.875 226 G HN 0.495 nan 8.290 nan 0.000 0.506 227 N N -0.134 118.434 118.700 -0.221 0.000 2.399 227 N HA 0.632 5.372 4.740 -0.000 0.000 0.295 227 N C -1.603 173.679 175.510 -0.379 0.000 1.048 227 N CA -0.101 52.851 53.050 -0.163 0.000 0.886 227 N CB 1.483 39.883 38.487 -0.145 0.000 1.185 227 N HN 0.394 nan 8.380 nan 0.000 0.487 228 Y N -0.045 120.139 120.300 -0.193 0.000 2.350 228 Y HA 0.363 4.912 4.550 -0.000 0.000 0.338 228 Y C 0.352 176.242 175.900 -0.016 0.000 0.961 228 Y CA -0.594 57.436 58.100 -0.116 0.000 1.100 228 Y CB 1.884 40.250 38.460 -0.157 0.000 1.179 228 Y HN 0.229 nan 8.280 nan 0.000 0.454 229 T N 3.269 117.923 114.554 0.166 0.000 2.807 229 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 229 T C -0.567 174.117 174.700 -0.026 0.000 0.993 229 T CA -0.673 61.446 62.100 0.030 0.000 0.970 229 T CB 0.191 69.030 68.868 -0.049 0.000 0.950 229 T HN 0.793 nan 8.240 nan 0.000 0.441 230 c N 3.185 121.591 118.600 -0.324 0.000 2.365 230 c HA 0.845 5.415 4.570 -0.000 0.000 0.351 230 c C -0.084 173.829 174.090 -0.295 0.000 1.240 230 c CA -1.085 54.767 56.329 -0.795 0.000 2.062 230 c CB -0.973 40.796 42.510 -1.235 0.000 2.387 230 c HN 0.865 nan 8.230 nan 0.000 0.537 231 I N 3.273 123.694 120.570 -0.248 0.000 2.448 231 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 231 I C -0.568 175.524 176.117 -0.041 0.000 1.027 231 I CA -0.289 60.961 61.300 -0.084 0.000 1.111 231 I CB 1.544 39.517 38.000 -0.044 0.000 1.236 231 I HN 0.563 nan 8.210 nan 0.000 0.452 232 V N 5.782 125.673 119.914 -0.038 0.000 2.407 232 V HA 0.477 4.597 4.120 -0.000 0.000 0.278 232 V C -0.066 175.987 176.094 -0.068 0.000 1.037 232 V CA -0.353 61.931 62.300 -0.026 0.000 0.900 232 V CB 1.489 33.198 31.823 -0.190 0.000 0.983 232 V HN 0.733 nan 8.190 nan 0.000 0.459 233 E N 3.895 124.095 120.200 0.001 0.000 2.390 233 E HA 0.568 4.918 4.350 -0.000 0.000 0.277 233 E C -1.442 175.162 176.600 0.008 0.000 0.939 233 E CA -0.640 55.749 56.400 -0.019 0.000 0.769 233 E CB 2.586 32.277 29.700 -0.016 0.000 1.251 233 E HN 0.876 nan 8.360 nan 0.000 0.450 234 N N 0.251 118.944 118.700 -0.012 0.000 3.204 234 N HA 0.215 4.955 4.740 -0.000 0.000 0.285 234 N C 0.446 175.895 175.510 -0.102 0.000 1.536 234 N CA 0.272 53.312 53.050 -0.017 0.000 0.832 234 N CB 0.219 38.735 38.487 0.048 0.000 1.645 234 N HN 0.416 nan 8.380 nan 0.000 0.586 235 E N -0.770 119.285 120.200 -0.241 0.000 2.267 235 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 235 E C 0.593 176.848 176.600 -0.575 0.000 0.998 235 E CA 1.687 57.800 56.400 -0.477 0.000 0.830 235 E CB -1.178 28.085 29.700 -0.728 0.000 0.751 235 E HN 0.620 nan 8.360 nan 0.000 0.491 236 Y N -1.129 119.164 120.300 -0.012 0.000 2.458 236 Y HA 0.503 5.053 4.550 -0.000 0.000 0.256 236 Y C 1.292 177.175 175.900 -0.029 0.000 1.159 236 Y CA 0.123 58.213 58.100 -0.018 0.000 1.261 236 Y CB 1.177 39.628 38.460 -0.015 0.000 1.119 236 Y HN 0.458 nan 8.280 nan 0.000 0.524 237 G N -0.287 108.541 108.800 0.046 0.000 2.321 237 G HA2 0.390 4.350 3.960 -0.000 0.000 0.298 237 G HA3 0.390 4.350 3.960 -0.000 0.000 0.298 237 G C -1.545 173.332 174.900 -0.039 0.000 1.385 237 G CA -0.506 44.596 45.100 0.004 0.000 0.856 237 G HN 0.202 nan 8.290 nan 0.000 0.584 238 S N -1.225 114.437 115.700 -0.063 0.000 2.564 238 S HA 0.853 5.323 4.470 -0.000 0.000 0.274 238 S C -0.579 173.944 174.600 -0.129 0.000 1.124 238 S CA -0.341 57.803 58.200 -0.093 0.000 0.869 238 S CB 1.746 64.913 63.200 -0.055 0.000 1.105 238 S HN 1.879 nan 8.310 nan 0.000 0.472 239 I N -0.109 120.343 120.570 -0.198 0.000 2.828 239 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 239 I C -1.031 175.082 176.117 -0.008 0.000 1.101 239 I CA -1.079 60.103 61.300 -0.196 0.000 1.031 239 I CB 2.278 39.889 38.000 -0.649 0.000 1.231 239 I HN 0.988 nan 8.210 nan 0.000 0.427 240 N N 1.524 120.356 118.700 0.220 0.000 2.525 240 N HA 0.578 5.318 4.740 -0.000 0.000 0.270 240 N C -1.652 174.047 175.510 0.315 0.000 1.321 240 N CA -0.779 52.409 53.050 0.230 0.000 0.797 240 N CB 2.468 40.991 38.487 0.060 0.000 1.529 240 N HN 0.843 nan 8.380 nan 0.000 0.491 241 H N -0.557 118.481 119.070 -0.053 0.000 3.029 241 H HA 0.401 4.957 4.556 -0.000 0.000 0.358 241 H C -1.663 173.429 175.328 -0.394 0.000 1.129 241 H CA -0.050 55.820 56.048 -0.298 0.000 1.230 241 H CB 2.222 31.629 29.762 -0.592 0.000 1.827 241 H HN 0.617 nan 8.280 nan 0.000 0.530 242 T N 4.476 118.490 114.554 -0.900 0.000 2.855 242 T HA 0.406 4.756 4.350 -0.000 0.000 0.281 242 T C -0.995 173.193 174.700 -0.852 0.000 1.007 242 T CA -0.453 61.259 62.100 -0.646 0.000 1.009 242 T CB 0.578 69.233 68.868 -0.354 0.000 0.983 242 T HN 0.371 nan 8.240 nan 0.000 0.455 243 Y N 0.899 120.977 120.300 -0.370 0.000 2.509 243 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 243 Y C 0.415 176.158 175.900 -0.262 0.000 1.038 243 Y CA -1.114 56.741 58.100 -0.408 0.000 1.089 243 Y CB 1.948 39.816 38.460 -0.986 0.000 1.241 243 Y HN 0.441 nan 8.280 nan 0.000 0.468 244 Q N 2.623 122.478 119.800 0.092 0.000 2.322 244 Q HA 0.478 4.818 4.340 -0.000 0.000 0.265 244 Q C -1.928 174.189 176.000 0.196 0.000 0.985 244 Q CA -1.040 54.827 55.803 0.107 0.000 0.849 244 Q CB 1.642 30.429 28.738 0.082 0.000 1.274 244 Q HN 0.656 nan 8.270 nan 0.000 0.449 245 L N 3.832 125.189 121.223 0.224 0.000 2.307 245 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 245 L C -1.415 175.560 176.870 0.175 0.000 1.023 245 L CA 0.039 55.029 54.840 0.251 0.000 0.810 245 L CB 1.682 43.899 42.059 0.264 0.000 1.231 245 L HN 0.560 nan 8.230 nan 0.000 0.423 246 D N 3.634 124.119 120.400 0.142 0.000 2.788 246 D HA 0.398 5.038 4.640 -0.000 0.000 0.247 246 D C -1.500 174.845 176.300 0.075 0.000 1.236 246 D CA -0.104 53.954 54.000 0.096 0.000 0.898 246 D CB 2.149 42.997 40.800 0.080 0.000 1.401 246 D HN 0.283 nan 8.370 nan 0.000 0.549 247 V N 3.449 123.400 119.914 0.062 0.000 2.398 247 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 247 V C 0.175 176.292 176.094 0.038 0.000 1.026 247 V CA -0.778 61.548 62.300 0.044 0.000 0.868 247 V CB 1.817 33.663 31.823 0.040 0.000 0.982 247 V HN 0.359 nan 8.190 nan 0.000 0.443 248 V N 4.521 124.452 119.914 0.029 0.000 2.417 248 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 248 V C 0.031 176.139 176.094 0.024 0.000 1.024 248 V CA -0.674 61.642 62.300 0.028 0.000 0.861 248 V CB 1.717 33.554 31.823 0.022 0.000 0.985 248 V HN 0.914 nan 8.190 nan 0.000 0.436 249 E N 5.214 125.432 120.200 0.031 0.000 2.167 249 E HA 0.400 4.750 4.350 -0.000 0.000 0.284 249 E C -0.232 176.388 176.600 0.034 0.000 1.016 249 E CA -0.680 55.739 56.400 0.031 0.000 0.817 249 E CB 1.431 31.154 29.700 0.037 0.000 1.080 249 E HN 0.456 nan 8.360 nan 0.000 0.397 250 R N 1.266 121.774 120.500 0.013 0.000 2.502 250 R HA 0.460 4.800 4.340 -0.000 0.000 0.188 250 R C -0.094 176.191 176.300 -0.024 0.000 1.063 250 R CA -0.797 55.298 56.100 -0.009 0.000 1.174 250 R CB -0.075 30.205 30.300 -0.034 0.000 1.531 250 R HN 0.356 nan 8.270 nan 0.000 0.525 251 S N 0.894 116.523 115.700 -0.119 0.000 2.760 251 S HA 0.097 4.567 4.470 -0.000 0.000 0.157 251 S C -2.737 171.575 174.600 -0.480 0.000 0.650 251 S CA -0.714 57.300 58.200 -0.311 0.000 0.855 251 S CB 1.136 64.150 63.200 -0.310 0.000 1.516 251 S HN 0.371 nan 8.310 nan 0.000 0.483 252 P HA 0.261 nan 4.420 nan 0.000 0.230 252 P C -0.749 176.502 177.300 -0.083 0.000 1.791 252 P CA 0.209 63.214 63.100 -0.158 0.000 1.020 252 P CB -0.748 30.911 31.700 -0.067 0.000 1.977 253 H N -0.440 118.642 119.070 0.020 0.000 3.016 253 H HA 0.524 5.080 4.556 -0.000 0.000 0.362 253 H C 0.196 175.530 175.328 0.010 0.000 1.233 253 H CA -1.470 54.591 56.048 0.022 0.000 1.124 253 H CB 0.667 30.453 29.762 0.041 0.000 1.850 253 H HN 0.072 nan 8.280 nan 0.000 0.549 254 R N 0.337 120.972 120.500 0.224 0.000 2.861 254 R HA 0.281 4.621 4.340 -0.000 0.000 0.268 254 R C -2.377 174.016 176.300 0.154 0.000 1.027 254 R CA -1.308 54.867 56.100 0.126 0.000 1.163 254 R CB -0.686 29.650 30.300 0.060 0.000 1.060 254 R HN 0.358 nan 8.270 nan 0.000 0.483 255 P HA 0.011 nan 4.420 nan 0.000 0.269 255 P C -0.860 176.447 177.300 0.011 0.000 1.217 255 P CA 0.119 63.237 63.100 0.031 0.000 0.783 255 P CB 0.363 32.044 31.700 -0.031 0.000 0.898 256 I N 1.721 122.317 120.570 0.044 0.000 2.436 256 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 256 I C -0.271 175.828 176.117 -0.030 0.000 1.010 256 I CA -0.175 61.130 61.300 0.008 0.000 1.098 256 I CB 1.040 39.090 38.000 0.083 0.000 1.266 256 I HN 0.073 nan 8.210 nan 0.000 0.434 257 L N 4.894 126.010 121.223 -0.178 0.000 2.322 257 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 257 L C 0.784 177.634 176.870 -0.032 0.000 1.036 257 L CA -0.892 53.798 54.840 -0.250 0.000 0.807 257 L CB 1.015 42.592 42.059 -0.805 0.000 1.226 257 L HN 0.753 nan 8.230 nan 0.000 0.433 258 Q N 1.873 121.706 119.800 0.055 0.000 2.300 258 Q HA 0.460 4.800 4.340 -0.000 0.000 0.280 258 Q C 0.313 176.447 176.000 0.223 0.000 1.033 258 Q CA 0.156 56.028 55.803 0.114 0.000 0.903 258 Q CB 0.288 29.081 28.738 0.092 0.000 1.195 258 Q HN 0.780 nan 8.270 nan 0.000 0.386 259 A N 1.170 124.093 122.820 0.171 0.000 2.498 259 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 259 A C 1.697 179.314 177.584 0.054 0.000 1.068 259 A CA 0.867 52.966 52.037 0.103 0.000 0.766 259 A CB -0.279 18.741 19.000 0.033 0.000 1.003 259 A HN 2.600 nan 8.150 nan 0.000 0.497 260 G N 0.124 108.915 108.800 -0.015 0.000 2.195 260 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 260 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 260 G C -0.095 174.851 174.900 0.077 0.000 0.984 260 G CA 0.348 45.459 45.100 0.018 0.000 0.633 260 G HN 0.996 nan 8.290 nan 0.000 0.525 261 L N 1.420 122.724 121.223 0.136 0.000 2.431 261 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 261 L C -2.173 174.854 176.870 0.262 0.000 0.978 261 L CA -2.347 52.613 54.840 0.199 0.000 0.822 261 L CB 2.690 44.863 42.059 0.190 0.000 1.310 261 L HN -0.091 nan 8.230 nan 0.000 0.409 262 P HA 0.183 nan 4.420 nan 0.000 0.272 262 P C -1.025 176.446 177.300 0.285 0.000 1.230 262 P CA -0.282 63.031 63.100 0.354 0.000 0.788 262 P CB 1.373 33.326 31.700 0.421 0.000 0.949 263 A N 2.153 125.174 122.820 0.336 0.000 2.320 263 A HA 0.397 4.717 4.320 -0.000 0.000 0.334 263 A C 0.243 178.030 177.584 0.338 0.000 1.147 263 A CA -0.802 51.382 52.037 0.244 0.000 0.820 263 A CB 0.181 19.273 19.000 0.154 0.000 1.218 263 A HN 0.518 nan 8.150 nan 0.000 0.482 264 N N 1.664 120.519 118.700 0.259 0.000 2.454 264 N HA 0.147 4.887 4.740 -0.000 0.000 0.254 264 N C -0.624 175.020 175.510 0.224 0.000 1.228 264 N CA 0.517 53.747 53.050 0.300 0.000 0.900 264 N CB 0.445 39.069 38.487 0.229 0.000 1.089 264 N HN 0.423 nan 8.380 nan 0.000 0.449 265 K N 1.430 121.967 120.400 0.228 0.000 2.443 265 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 265 K C -0.698 175.954 176.600 0.088 0.000 0.933 265 K CA -0.544 55.784 56.287 0.068 0.000 0.792 265 K CB 1.801 34.223 32.500 -0.131 0.000 1.185 265 K HN 0.302 nan 8.250 nan 0.000 0.425 266 T N 1.749 116.331 114.554 0.046 0.000 2.779 266 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 266 T C -0.144 174.562 174.700 0.010 0.000 0.987 266 T CA -0.624 61.502 62.100 0.044 0.000 0.966 266 T CB 1.048 69.938 68.868 0.036 0.000 0.933 266 T HN 0.458 nan 8.240 nan 0.000 0.442 267 V N 0.349 120.268 119.914 0.008 0.000 3.182 267 V HA 1.034 5.154 4.120 -0.000 0.000 0.308 267 V C -0.518 175.586 176.094 0.018 0.000 1.240 267 V CA -1.580 60.719 62.300 -0.001 0.000 1.063 267 V CB 1.427 33.234 31.823 -0.026 0.000 1.076 267 V HN 0.937 nan 8.190 nan 0.000 0.446 268 A N 1.321 124.157 122.820 0.027 0.000 2.304 268 A HA 0.729 5.049 4.320 -0.000 0.000 0.301 268 A C -0.115 177.518 177.584 0.081 0.000 1.132 268 A CA -0.585 51.486 52.037 0.057 0.000 0.819 268 A CB 0.680 19.707 19.000 0.045 0.000 1.094 268 A HN 1.616 nan 8.150 nan 0.000 0.492 269 L N 2.170 123.481 121.223 0.147 0.000 2.578 269 L HA 0.349 4.689 4.340 -0.000 0.000 0.279 269 L C 1.248 178.176 176.870 0.096 0.000 1.227 269 L CA 1.867 56.815 54.840 0.180 0.000 0.900 269 L CB 0.207 42.420 42.059 0.255 0.000 1.144 269 L HN 1.500 nan 8.230 nan 0.000 0.496 270 G N 2.104 110.951 108.800 0.078 0.000 2.194 270 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 270 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 270 G C 0.411 175.323 174.900 0.020 0.000 0.987 270 G CA 0.187 45.312 45.100 0.041 0.000 0.635 270 G HN 0.763 nan 8.290 nan 0.000 0.520 271 S N 0.382 116.093 115.700 0.017 0.000 2.612 271 S HA 0.437 4.907 4.470 -0.000 0.000 0.253 271 S C 0.310 174.895 174.600 -0.024 0.000 1.346 271 S CA -0.013 58.183 58.200 -0.007 0.000 0.976 271 S CB 0.497 63.687 63.200 -0.015 0.000 0.949 271 S HN 0.394 nan 8.310 nan 0.000 0.584 272 N N 1.176 119.851 118.700 -0.041 0.000 2.696 272 N HA 0.328 5.068 4.740 -0.000 0.000 0.246 272 N C -1.149 174.310 175.510 -0.084 0.000 1.057 272 N CA -0.171 52.847 53.050 -0.053 0.000 0.867 272 N CB 1.520 39.980 38.487 -0.045 0.000 1.141 272 N HN 0.335 nan 8.380 nan 0.000 0.517 273 V N 1.814 121.649 119.914 -0.132 0.000 2.716 273 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 273 V C -0.369 175.561 176.094 -0.272 0.000 1.053 273 V CA -0.366 61.791 62.300 -0.239 0.000 0.984 273 V CB 1.649 33.264 31.823 -0.348 0.000 1.021 273 V HN 0.672 nan 8.190 nan 0.000 0.467 274 E N 4.580 124.562 120.200 -0.364 0.000 2.291 274 E HA 0.404 4.754 4.350 -0.000 0.000 0.276 274 E C -1.852 174.465 176.600 -0.471 0.000 0.896 274 E CA -0.658 55.520 56.400 -0.369 0.000 0.774 274 E CB 1.434 31.016 29.700 -0.198 0.000 1.227 274 E HN 0.428 nan 8.360 nan 0.000 0.413 275 F N 2.087 121.813 119.950 -0.373 0.000 2.378 275 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 275 F C 0.649 176.342 175.800 -0.179 0.000 1.097 275 F CA -0.421 57.429 58.000 -0.249 0.000 1.079 275 F CB 1.447 40.281 39.000 -0.277 0.000 1.240 275 F HN 0.365 nan 8.300 nan 0.000 0.519 276 M N 1.544 121.336 119.600 0.319 0.000 2.644 276 M HA 0.513 4.993 4.480 -0.000 0.000 0.304 276 M C -1.566 175.019 176.300 0.475 0.000 1.215 276 M CA -0.647 54.836 55.300 0.306 0.000 0.871 276 M CB 2.440 35.141 32.600 0.169 0.000 1.740 276 M HN 0.584 nan 8.290 nan 0.000 0.464 277 c N 1.755 120.584 118.600 0.383 0.000 2.727 277 c HA 0.692 5.262 4.570 -0.000 0.000 0.369 277 c C -0.427 173.738 174.090 0.125 0.000 1.067 277 c CA -0.501 55.958 56.329 0.216 0.000 1.273 277 c CB 0.629 43.171 42.510 0.053 0.000 1.778 277 c HN 0.956 nan 8.230 nan 0.000 0.467 278 K N 4.619 125.073 120.400 0.089 0.000 2.281 278 K HA 0.740 5.060 4.320 -0.000 0.000 0.272 278 K C -0.654 175.970 176.600 0.040 0.000 1.048 278 K CA -0.253 56.078 56.287 0.074 0.000 0.898 278 K CB 1.001 33.552 32.500 0.085 0.000 1.128 278 K HN 0.804 nan 8.250 nan 0.000 0.460 279 V N 1.661 121.596 119.914 0.035 0.000 2.713 279 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 279 V C -0.875 175.277 176.094 0.096 0.000 1.052 279 V CA -0.924 61.388 62.300 0.019 0.000 0.967 279 V CB 1.364 33.166 31.823 -0.037 0.000 1.019 279 V HN 0.821 nan 8.190 nan 0.000 0.459 280 Y N 1.908 122.204 120.300 -0.005 0.000 2.386 280 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 280 Y C -0.431 175.500 175.900 0.052 0.000 1.002 280 Y CA -0.307 57.809 58.100 0.027 0.000 1.068 280 Y CB 1.985 40.468 38.460 0.039 0.000 1.203 280 Y HN 0.664 nan 8.280 nan 0.000 0.443 281 S N 4.613 119.764 115.700 -0.915 0.000 2.548 281 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 281 S C -0.410 173.822 174.600 -0.615 0.000 1.150 281 S CA -0.531 57.313 58.200 -0.593 0.000 0.907 281 S CB 1.177 64.234 63.200 -0.238 0.000 1.108 281 S HN 0.925 nan 8.310 nan 0.000 0.459 282 D N 2.833 122.972 120.400 -0.435 0.000 2.087 282 D HA 0.124 4.764 4.640 -0.000 0.000 0.201 282 D C -1.414 174.781 176.300 -0.174 0.000 0.980 282 D CA 1.009 54.854 54.000 -0.259 0.000 0.849 282 D CB -0.991 39.702 40.800 -0.177 0.000 1.001 282 D HN 0.542 nan 8.370 nan 0.000 0.452 283 P HA 0.053 nan 4.420 nan 0.000 0.271 283 P C -0.419 176.829 177.300 -0.087 0.000 1.218 283 P CA -0.135 62.911 63.100 -0.091 0.000 0.780 283 P CB 0.401 32.058 31.700 -0.072 0.000 0.901 284 Q N 2.636 122.401 119.800 -0.059 0.000 2.308 284 Q HA 0.058 4.398 4.340 -0.000 0.000 0.313 284 Q C -1.733 174.251 176.000 -0.027 0.000 1.075 284 Q CA -0.376 55.402 55.803 -0.042 0.000 0.995 284 Q CB -0.616 28.109 28.738 -0.021 0.000 1.107 284 Q HN 0.431 nan 8.270 nan 0.000 0.380 285 P HA 0.181 nan 4.420 nan 0.000 0.290 285 P C -0.975 176.361 177.300 0.059 0.000 1.275 285 P CA -0.437 62.660 63.100 -0.005 0.000 0.841 285 P CB 1.252 32.925 31.700 -0.046 0.000 1.042 286 H N 3.381 122.423 119.070 -0.047 0.000 2.597 286 H HA 0.398 4.954 4.556 -0.000 0.000 0.303 286 H C -0.431 174.864 175.328 -0.055 0.000 1.057 286 H CA -0.652 55.373 56.048 -0.039 0.000 1.261 286 H CB 0.396 30.137 29.762 -0.034 0.000 1.397 286 H HN 0.302 nan 8.280 nan 0.000 0.461 287 I N 3.889 124.284 120.570 -0.291 0.000 2.566 287 I HA 0.234 4.404 4.170 -0.000 0.000 0.303 287 I C -0.157 175.711 176.117 -0.415 0.000 0.983 287 I CA -0.309 60.804 61.300 -0.312 0.000 1.235 287 I CB 1.831 39.724 38.000 -0.178 0.000 1.386 287 I HN 0.573 nan 8.210 nan 0.000 0.494 288 Q N 3.467 123.044 119.800 -0.372 0.000 2.426 288 Q HA 0.336 4.676 4.340 -0.000 0.000 0.278 288 Q C -2.327 173.505 176.000 -0.280 0.000 1.007 288 Q CA -0.698 54.954 55.803 -0.252 0.000 0.850 288 Q CB 2.017 30.604 28.738 -0.251 0.000 1.427 288 Q HN 0.541 nan 8.270 nan 0.000 0.391 289 W N 3.042 124.301 121.300 -0.068 0.000 2.573 289 W HA 0.644 5.304 4.660 -0.000 0.000 0.326 289 W C -1.043 175.442 176.519 -0.056 0.000 1.049 289 W CA -0.385 56.936 57.345 -0.040 0.000 1.220 289 W CB 1.306 30.766 29.460 0.001 0.000 1.373 289 W HN 0.443 nan 8.180 nan 0.000 0.507 290 L N 2.624 123.925 121.223 0.131 0.000 2.350 290 L HA 0.541 4.881 4.340 -0.000 0.000 0.260 290 L C -0.471 176.307 176.870 -0.154 0.000 1.015 290 L CA -1.404 53.404 54.840 -0.054 0.000 0.821 290 L CB 2.064 43.995 42.059 -0.212 0.000 1.370 290 L HN 0.275 nan 8.230 nan 0.000 0.416 291 K N 0.727 120.944 120.400 -0.304 0.000 2.324 291 K HA 0.443 4.763 4.320 -0.000 0.000 0.253 291 K C -1.190 175.115 176.600 -0.492 0.000 0.932 291 K CA -0.681 55.275 56.287 -0.552 0.000 0.799 291 K CB 1.009 33.152 32.500 -0.594 0.000 1.154 291 K HN 0.604 nan 8.250 nan 0.000 0.425 292 H N 4.541 123.393 119.070 -0.363 0.000 2.580 292 H HA 0.270 4.826 4.556 -0.000 0.000 0.322 292 H C -0.025 175.213 175.328 -0.151 0.000 1.082 292 H CA 0.079 56.009 56.048 -0.196 0.000 1.383 292 H CB 0.762 30.417 29.762 -0.178 0.000 1.450 292 H HN 0.432 nan 8.280 nan 0.000 0.505 293 I N 1.439 122.041 120.570 0.053 0.000 2.693 293 I HA 0.338 4.508 4.170 -0.000 0.000 0.303 293 I C 0.535 176.714 176.117 0.104 0.000 1.025 293 I CA -0.847 60.476 61.300 0.039 0.000 1.086 293 I CB 1.933 39.925 38.000 -0.012 0.000 1.268 293 I HN 0.598 nan 8.210 nan 0.000 0.440 294 E N 3.782 124.002 120.200 0.033 0.000 2.165 294 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 294 E C -0.093 176.443 176.600 -0.107 0.000 0.889 294 E CA -0.551 55.867 56.400 0.030 0.000 0.756 294 E CB 1.760 31.503 29.700 0.072 0.000 1.131 294 E HN 0.494 nan 8.360 nan 0.000 0.411 295 V N 1.709 121.466 119.914 -0.263 0.000 3.052 295 V HA 0.038 4.158 4.120 -0.000 0.000 0.254 295 V C 0.890 176.904 176.094 -0.133 0.000 1.100 295 V CA 1.733 63.845 62.300 -0.313 0.000 1.112 295 V CB -0.726 30.718 31.823 -0.632 0.000 0.738 295 V HN 0.886 nan 8.190 nan 0.000 0.469 296 N N -0.799 117.865 118.700 -0.060 0.000 2.460 296 N HA 0.141 4.881 4.740 -0.000 0.000 0.176 296 N C 1.446 176.971 175.510 0.025 0.000 1.837 296 N CA 0.579 53.625 53.050 -0.008 0.000 1.392 296 N CB -0.033 38.458 38.487 0.006 0.000 1.004 296 N HN -0.004 nan 8.380 nan 0.000 0.714 297 G N 0.562 109.390 108.800 0.048 0.000 2.490 297 G HA2 0.091 4.051 3.960 -0.000 0.000 0.211 297 G HA3 0.091 4.051 3.960 -0.000 0.000 0.211 297 G C 0.318 175.273 174.900 0.093 0.000 1.159 297 G CA 0.871 46.008 45.100 0.061 0.000 0.819 297 G HN 0.732 nan 8.290 nan 0.000 0.539 298 S N 0.442 116.216 115.700 0.124 0.000 2.552 298 S HA 0.237 4.707 4.470 -0.000 0.000 0.289 298 S C 0.654 175.431 174.600 0.296 0.000 1.304 298 S CA -0.090 58.224 58.200 0.191 0.000 1.063 298 S CB 1.390 64.727 63.200 0.228 0.000 0.848 298 S HN 0.326 nan 8.310 nan 0.000 0.499 299 K N 1.586 122.136 120.400 0.251 0.000 2.358 299 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 299 K C -0.101 176.616 176.600 0.195 0.000 1.030 299 K CA 0.125 56.588 56.287 0.293 0.000 1.097 299 K CB 0.210 32.822 32.500 0.187 0.000 0.862 299 K HN 0.614 nan 8.250 nan 0.000 0.534 300 I N 0.759 121.352 120.570 0.037 0.000 2.569 300 I HA 0.279 4.449 4.170 -0.000 0.000 0.296 300 I C 0.308 176.144 176.117 -0.468 0.000 1.028 300 I CA -0.922 60.227 61.300 -0.251 0.000 1.082 300 I CB 2.076 40.012 38.000 -0.107 0.000 1.264 300 I HN -0.048 nan 8.210 nan 0.000 0.429 301 G N 4.190 112.503 108.800 -0.811 0.000 2.613 301 G HA2 0.429 4.389 3.960 -0.000 0.000 0.303 301 G HA3 0.429 4.389 3.960 -0.000 0.000 0.303 301 G C -2.137 172.652 174.900 -0.185 0.000 1.312 301 G CA -1.229 43.535 45.100 -0.561 0.000 1.036 301 G HN 0.337 nan 8.290 nan 0.000 0.513 302 P HA -0.199 nan 4.420 nan 0.000 0.219 302 P C 1.335 178.611 177.300 -0.041 0.000 1.158 302 P CA 1.924 65.013 63.100 -0.018 0.000 0.895 302 P CB 0.122 31.831 31.700 0.014 0.000 0.792 303 D N -2.899 117.464 120.400 -0.063 0.000 2.363 303 D HA -0.101 4.539 4.640 -0.000 0.000 0.226 303 D C 0.510 176.768 176.300 -0.071 0.000 1.020 303 D CA 0.598 54.563 54.000 -0.058 0.000 0.892 303 D CB -1.041 39.725 40.800 -0.057 0.000 0.900 303 D HN 0.112 nan 8.370 nan 0.000 0.531 304 N N -1.095 117.547 118.700 -0.096 0.000 2.901 304 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 304 N C -1.059 174.388 175.510 -0.105 0.000 1.044 304 N CA 0.332 53.328 53.050 -0.090 0.000 0.847 304 N CB -1.523 36.932 38.487 -0.053 0.000 1.127 304 N HN 0.313 nan 8.380 nan 0.000 0.562 305 L N 0.671 121.806 121.223 -0.147 0.000 2.331 305 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 305 L C -1.810 174.933 176.870 -0.212 0.000 1.022 305 L CA -1.826 52.932 54.840 -0.137 0.000 0.812 305 L CB 1.445 43.434 42.059 -0.117 0.000 1.257 305 L HN -0.048 nan 8.230 nan 0.000 0.435 306 P HA 0.071 nan 4.420 nan 0.000 0.275 306 P C -1.347 175.895 177.300 -0.097 0.000 1.227 306 P CA -0.142 62.911 63.100 -0.078 0.000 0.781 306 P CB 0.369 32.146 31.700 0.127 0.000 0.906 307 Y N 1.341 121.659 120.300 0.030 0.000 2.346 307 Y HA 0.323 4.873 4.550 -0.000 0.000 0.330 307 Y C 1.331 177.196 175.900 -0.058 0.000 1.178 307 Y CA 0.113 58.206 58.100 -0.011 0.000 1.331 307 Y CB 0.671 39.129 38.460 -0.004 0.000 1.253 307 Y HN 0.244 nan 8.280 nan 0.000 0.529 308 V N 0.036 119.984 119.914 0.057 0.000 3.182 308 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 308 V C -1.269 174.782 176.094 -0.070 0.000 1.240 308 V CA -1.183 61.057 62.300 -0.101 0.000 1.063 308 V CB 2.184 33.877 31.823 -0.217 0.000 1.076 308 V HN 0.710 nan 8.190 nan 0.000 0.446 309 Q N 1.197 120.928 119.800 -0.114 0.000 2.303 309 Q HA 0.491 4.831 4.340 -0.000 0.000 0.267 309 Q C -1.506 174.464 176.000 -0.050 0.000 1.011 309 Q CA -0.794 54.971 55.803 -0.063 0.000 0.740 309 Q CB 1.874 30.576 28.738 -0.059 0.000 1.250 309 Q HN 0.793 nan 8.270 nan 0.000 0.458 310 I N 6.132 126.690 120.570 -0.020 0.000 2.494 310 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 310 I C 1.026 177.168 176.117 0.042 0.000 1.106 310 I CA 0.645 61.950 61.300 0.007 0.000 1.369 310 I CB 0.235 38.241 38.000 0.010 0.000 1.410 310 I HN 0.806 nan 8.210 nan 0.000 0.523 311 L N 5.208 126.482 121.223 0.084 0.000 2.298 311 L HA 0.164 4.504 4.340 -0.000 0.000 0.209 311 L C 0.933 177.870 176.870 0.111 0.000 1.084 311 L CA 0.596 55.499 54.840 0.105 0.000 0.816 311 L CB 0.019 42.169 42.059 0.152 0.000 0.967 311 L HN 0.536 nan 8.230 nan 0.000 0.460 312 K N -0.534 119.961 120.400 0.159 0.000 2.542 312 K HA 0.425 4.745 4.320 -0.000 0.000 0.259 312 K C -1.526 175.154 176.600 0.134 0.000 0.932 312 K CA -0.337 56.046 56.287 0.160 0.000 0.820 312 K CB 2.425 35.062 32.500 0.229 0.000 1.345 312 K HN -0.295 nan 8.250 nan 0.000 0.432 313 T N 1.517 116.124 114.554 0.088 0.000 3.011 313 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 313 T C -0.908 173.831 174.700 0.065 0.000 0.997 313 T CA -0.610 61.509 62.100 0.032 0.000 1.007 313 T CB 1.515 70.425 68.868 0.070 0.000 1.017 313 T HN 0.688 nan 8.240 nan 0.000 0.443 314 A N 2.262 125.087 122.820 0.009 0.000 2.425 314 A HA 0.843 5.163 4.320 -0.000 0.000 0.242 314 A C 0.900 178.603 177.584 0.199 0.000 1.077 314 A CA 0.576 52.670 52.037 0.095 0.000 0.781 314 A CB -0.160 18.881 19.000 0.068 0.000 1.020 314 A HN 1.442 nan 8.150 nan 0.000 0.494 315 G N -1.137 107.742 108.800 0.131 0.000 2.324 315 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 315 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 315 G C 0.249 175.186 174.900 0.062 0.000 1.297 315 G CA -0.087 45.072 45.100 0.098 0.000 0.853 315 G HN 1.076 nan 8.290 nan 0.000 0.535 316 V N 0.388 120.327 119.914 0.041 0.000 2.453 316 V HA -0.235 3.884 4.120 -0.000 0.000 0.252 316 V C 2.432 178.546 176.094 0.033 0.000 1.068 316 V CA 2.671 64.990 62.300 0.031 0.000 1.070 316 V CB -0.805 31.030 31.823 0.020 0.000 0.664 316 V HN 0.668 nan 8.190 nan 0.000 0.461 317 N N -0.724 117.999 118.700 0.038 0.000 2.409 317 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 317 N C 0.034 175.570 175.510 0.043 0.000 1.032 317 N CA 0.951 54.023 53.050 0.037 0.000 0.898 317 N CB 0.244 38.753 38.487 0.036 0.000 0.971 317 N HN 0.464 nan 8.380 nan 0.000 0.441 318 T N 0.353 114.939 114.554 0.053 0.000 3.135 318 T HA 0.172 4.522 4.350 -0.000 0.000 0.357 318 T C -0.312 174.426 174.700 0.064 0.000 1.112 318 T CA -0.624 61.512 62.100 0.059 0.000 1.290 318 T CB 1.330 70.239 68.868 0.070 0.000 1.018 318 T HN -0.155 nan 8.240 nan 0.000 0.527 319 T N 2.442 117.028 114.554 0.054 0.000 2.903 319 T HA 0.027 4.377 4.350 -0.000 0.000 0.314 319 T C 1.285 176.020 174.700 0.059 0.000 1.078 319 T CA -0.314 61.817 62.100 0.052 0.000 1.114 319 T CB 0.478 69.371 68.868 0.041 0.000 0.987 319 T HN 0.425 nan 8.240 nan 0.000 0.548 320 D N 1.594 122.026 120.400 0.055 0.000 2.239 320 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 320 D C 1.912 178.248 176.300 0.060 0.000 0.993 320 D CA 1.256 55.290 54.000 0.056 0.000 0.874 320 D CB -0.013 40.813 40.800 0.043 0.000 0.922 320 D HN 0.578 nan 8.370 nan 0.000 0.464 321 K N 0.685 121.117 120.400 0.053 0.000 2.032 321 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 321 K C 1.879 178.517 176.600 0.064 0.000 1.054 321 K CA 1.646 57.965 56.287 0.053 0.000 0.941 321 K CB -0.257 32.270 32.500 0.045 0.000 0.720 321 K HN 0.410 nan 8.250 nan 0.000 0.449 322 E N 0.182 120.423 120.200 0.069 0.000 2.479 322 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 322 E C 1.495 178.152 176.600 0.095 0.000 1.049 322 E CA 0.212 56.657 56.400 0.077 0.000 0.870 322 E CB 0.123 29.867 29.700 0.073 0.000 0.944 322 E HN 0.212 nan 8.360 nan 0.000 0.492 323 M N 1.116 120.788 119.600 0.119 0.000 2.476 323 M HA 0.008 4.488 4.480 -0.000 0.000 0.262 323 M C 1.336 177.821 176.300 0.309 0.000 1.079 323 M CA 0.980 56.395 55.300 0.193 0.000 1.104 323 M CB -0.458 32.221 32.600 0.131 0.000 1.409 323 M HN 0.158 nan 8.290 nan 0.000 0.467 324 E N -0.582 119.747 120.200 0.214 0.000 2.478 324 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 324 E C 0.080 176.848 176.600 0.280 0.000 1.045 324 E CA 0.075 56.626 56.400 0.252 0.000 0.868 324 E CB 0.774 30.561 29.700 0.144 0.000 0.885 324 E HN 0.103 nan 8.360 nan 0.000 0.505 325 V N 1.692 121.664 119.914 0.097 0.000 2.623 325 V HA 0.277 4.396 4.120 -0.000 0.000 0.304 325 V C -1.549 174.209 176.094 -0.561 0.000 1.054 325 V CA -0.947 61.241 62.300 -0.187 0.000 0.882 325 V CB 1.824 33.496 31.823 -0.252 0.000 1.002 325 V HN 0.025 nan 8.190 nan 0.000 0.424 326 L N 7.168 127.828 121.223 -0.938 0.000 2.264 326 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 326 L C -0.433 176.043 176.870 -0.656 0.000 1.044 326 L CA 0.188 54.408 54.840 -1.034 0.000 0.807 326 L CB 0.933 42.014 42.059 -1.631 0.000 1.192 326 L HN 0.639 nan 8.230 nan 0.000 0.425 327 H N 6.753 125.644 119.070 -0.297 0.000 2.517 327 H HA 0.404 4.960 4.556 -0.000 0.000 0.317 327 H C -0.859 174.365 175.328 -0.174 0.000 1.080 327 H CA -0.327 55.598 56.048 -0.205 0.000 1.301 327 H CB 1.523 31.201 29.762 -0.141 0.000 1.425 327 H HN 0.544 nan 8.280 nan 0.000 0.471 328 L N 3.461 124.654 121.223 -0.050 0.000 2.324 328 L HA 0.374 4.714 4.340 -0.000 0.000 0.274 328 L C 0.855 177.700 176.870 -0.042 0.000 1.012 328 L CA -0.713 54.087 54.840 -0.067 0.000 0.859 328 L CB 0.860 42.832 42.059 -0.144 0.000 1.224 328 L HN 0.570 nan 8.230 nan 0.000 0.429 329 R N 2.782 123.269 120.500 -0.022 0.000 2.234 329 R HA 0.234 4.574 4.340 -0.000 0.000 0.324 329 R C 0.563 176.854 176.300 -0.015 0.000 1.054 329 R CA -0.415 55.668 56.100 -0.028 0.000 0.912 329 R CB 0.324 30.603 30.300 -0.035 0.000 1.030 329 R HN 0.784 nan 8.270 nan 0.000 0.455 330 N N 1.535 120.225 118.700 -0.016 0.000 2.498 330 N HA -0.147 4.593 4.740 -0.000 0.000 0.297 330 N C 0.083 175.603 175.510 0.017 0.000 1.338 330 N CA 0.989 54.039 53.050 -0.001 0.000 0.681 330 N CB -0.928 37.560 38.487 0.000 0.000 0.952 330 N HN 1.142 nan 8.380 nan 0.000 0.524 331 V N 1.126 121.054 119.914 0.023 0.000 3.489 331 V HA 0.861 4.981 4.120 -0.000 0.000 0.297 331 V C 0.931 177.080 176.094 0.092 0.000 1.071 331 V CA 0.245 62.577 62.300 0.052 0.000 1.074 331 V CB 1.530 33.379 31.823 0.043 0.000 1.188 331 V HN 0.914 nan 8.190 nan 0.000 0.458 332 S N -1.360 114.422 115.700 0.136 0.000 2.588 332 S HA 0.519 4.989 4.470 -0.000 0.000 0.269 332 S C 0.005 174.786 174.600 0.301 0.000 1.157 332 S CA -0.621 57.698 58.200 0.199 0.000 0.824 332 S CB 0.871 64.151 63.200 0.133 0.000 1.126 332 S HN 0.585 nan 8.310 nan 0.000 0.464 333 F N 1.514 121.499 119.950 0.058 0.000 2.225 333 F HA -0.192 4.335 4.527 -0.000 0.000 0.302 333 F C 2.382 178.233 175.800 0.084 0.000 1.068 333 F CA 1.775 59.819 58.000 0.073 0.000 1.327 333 F CB -0.194 38.843 39.000 0.061 0.000 1.043 333 F HN 0.738 nan 8.300 nan 0.000 0.506 334 E N 0.077 120.431 120.200 0.256 0.000 2.031 334 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 334 E C 1.522 178.209 176.600 0.146 0.000 0.994 334 E CA 1.387 57.886 56.400 0.164 0.000 0.800 334 E CB -0.346 29.427 29.700 0.121 0.000 0.752 334 E HN 0.369 nan 8.360 nan 0.000 0.447 335 D N 1.333 121.830 120.400 0.162 0.000 2.354 335 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 335 D C 0.673 177.119 176.300 0.243 0.000 0.970 335 D CA 0.732 54.853 54.000 0.202 0.000 0.905 335 D CB -0.186 40.718 40.800 0.173 0.000 0.903 335 D HN 0.161 nan 8.370 nan 0.000 0.508 336 A N 0.349 123.275 122.820 0.176 0.000 2.492 336 A HA 0.464 4.784 4.320 -0.000 0.000 0.236 336 A C 1.052 178.704 177.584 0.113 0.000 1.078 336 A CA 0.800 52.944 52.037 0.178 0.000 0.773 336 A CB 0.285 19.368 19.000 0.138 0.000 1.023 336 A HN 0.337 nan 8.150 nan 0.000 0.504 337 G N -0.622 108.149 108.800 -0.049 0.000 2.354 337 G HA2 0.257 4.217 3.960 -0.000 0.000 0.582 337 G HA3 0.257 4.217 3.960 -0.000 0.000 0.582 337 G C -0.687 173.365 174.900 -1.413 0.000 1.316 337 G CA -0.179 44.527 45.100 -0.657 0.000 0.995 337 G HN 1.087 nan 8.290 nan 0.000 0.573 338 E N -0.277 118.895 120.200 -1.713 0.000 2.259 338 E HA 0.553 4.903 4.350 -0.000 0.000 0.281 338 E C -1.003 175.272 176.600 -0.541 0.000 1.037 338 E CA -0.490 55.259 56.400 -1.085 0.000 0.854 338 E CB 0.427 29.639 29.700 -0.814 0.000 1.051 338 E HN 0.399 nan 8.360 nan 0.000 0.409 339 Y N 2.260 122.367 120.300 -0.321 0.000 2.377 339 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 339 Y C 0.102 175.948 175.900 -0.090 0.000 1.011 339 Y CA -0.596 57.376 58.100 -0.214 0.000 1.093 339 Y CB 2.404 40.592 38.460 -0.452 0.000 1.201 339 Y HN 0.362 nan 8.280 nan 0.000 0.455 340 T N 2.193 116.818 114.554 0.119 0.000 2.863 340 T HA 0.312 4.662 4.350 -0.000 0.000 0.285 340 T C -1.341 173.270 174.700 -0.147 0.000 1.009 340 T CA -0.569 61.569 62.100 0.063 0.000 0.989 340 T CB 1.097 70.060 68.868 0.159 0.000 1.004 340 T HN 0.751 nan 8.240 nan 0.000 0.455 341 c N 5.376 123.756 118.600 -0.368 0.000 2.281 341 c HA 0.784 5.354 4.570 -0.000 0.000 0.323 341 c C -0.856 172.976 174.090 -0.429 0.000 1.270 341 c CA -0.742 55.082 56.329 -0.842 0.000 1.559 341 c CB -1.870 39.975 42.510 -1.109 0.000 2.239 341 c HN 0.748 nan 8.230 nan 0.000 0.488 342 L N 5.655 126.639 121.223 -0.398 0.000 2.317 342 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 342 L C 0.323 177.046 176.870 -0.246 0.000 1.024 342 L CA 0.234 54.941 54.840 -0.222 0.000 0.810 342 L CB 1.695 43.646 42.059 -0.180 0.000 1.240 342 L HN 0.853 nan 8.230 nan 0.000 0.427 343 A N 1.828 124.552 122.820 -0.161 0.000 2.408 343 A HA 0.903 5.223 4.320 -0.000 0.000 0.295 343 A C -0.519 177.026 177.584 -0.065 0.000 1.040 343 A CA -0.076 51.880 52.037 -0.135 0.000 0.707 343 A CB 1.534 20.446 19.000 -0.146 0.000 1.235 343 A HN 0.745 nan 8.150 nan 0.000 0.418 344 G N 1.266 110.050 108.800 -0.027 0.000 2.718 344 G HA2 0.618 4.578 3.960 -0.000 0.000 0.295 344 G HA3 0.618 4.578 3.960 -0.000 0.000 0.295 344 G C -1.127 173.785 174.900 0.021 0.000 1.421 344 G CA -0.539 44.562 45.100 0.003 0.000 0.902 344 G HN 1.136 nan 8.290 nan 0.000 0.501 345 N N -1.941 116.765 118.700 0.010 0.000 3.091 345 N HA 0.461 5.201 4.740 -0.000 0.000 0.329 345 N C 1.328 176.837 175.510 -0.001 0.000 1.430 345 N CA -0.039 53.011 53.050 0.001 0.000 0.755 345 N CB 0.822 39.300 38.487 -0.015 0.000 1.626 345 N HN 0.468 nan 8.380 nan 0.000 0.614 346 S N -0.862 114.831 115.700 -0.011 0.000 2.447 346 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 346 S C 1.524 176.122 174.600 -0.005 0.000 1.006 346 S CA 0.526 58.718 58.200 -0.012 0.000 0.957 346 S CB -0.878 62.311 63.200 -0.018 0.000 0.773 346 S HN 0.531 nan 8.310 nan 0.000 0.507 347 I N 1.397 121.968 120.570 0.000 0.000 2.233 347 I HA 0.220 4.390 4.170 -0.000 0.000 0.243 347 I C 1.636 177.764 176.117 0.020 0.000 1.093 347 I CA 0.920 62.227 61.300 0.012 0.000 1.380 347 I CB -0.580 37.434 38.000 0.023 0.000 1.067 347 I HN 0.553 nan 8.210 nan 0.000 0.413 348 G N -0.316 108.498 108.800 0.022 0.000 2.561 348 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 348 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 348 G C -2.200 172.710 174.900 0.017 0.000 1.292 348 G CA -0.442 44.671 45.100 0.022 0.000 0.811 348 G HN -0.076 nan 8.290 nan 0.000 0.482 349 L N -0.123 121.111 121.223 0.018 0.000 2.370 349 L HA 0.897 5.237 4.340 -0.000 0.000 0.266 349 L C -0.244 176.648 176.870 0.037 0.000 1.002 349 L CA -0.322 54.527 54.840 0.015 0.000 0.818 349 L CB 2.246 44.306 42.059 0.001 0.000 1.325 349 L HN 0.648 nan 8.230 nan 0.000 0.418 350 S N 2.012 117.730 115.700 0.031 0.000 2.627 350 S HA 0.880 5.350 4.470 -0.000 0.000 0.283 350 S C -1.781 172.874 174.600 0.091 0.000 1.127 350 S CA -0.546 57.681 58.200 0.045 0.000 0.863 350 S CB 1.828 64.991 63.200 -0.061 0.000 1.121 350 S HN 0.905 nan 8.310 nan 0.000 0.479 351 H N 0.021 119.026 119.070 -0.107 0.000 3.114 351 H HA 0.413 4.969 4.556 -0.000 0.000 0.325 351 H C -2.060 173.290 175.328 0.037 0.000 1.206 351 H CA -0.482 55.501 56.048 -0.108 0.000 1.316 351 H CB 0.242 29.962 29.762 -0.070 0.000 1.981 351 H HN 0.757 nan 8.280 nan 0.000 0.527 352 H N 1.340 120.295 119.070 -0.192 0.000 2.622 352 H HA 0.599 5.155 4.556 -0.000 0.000 0.363 352 H C -0.539 174.732 175.328 -0.096 0.000 1.151 352 H CA -0.949 54.987 56.048 -0.188 0.000 1.184 352 H CB 2.242 31.934 29.762 -0.117 0.000 1.643 352 H HN 0.600 nan 8.280 nan 0.000 0.531 353 S N 0.759 116.490 115.700 0.051 0.000 2.600 353 S HA 0.811 5.281 4.470 -0.000 0.000 0.300 353 S C -0.941 173.692 174.600 0.055 0.000 1.087 353 S CA -0.727 57.511 58.200 0.063 0.000 0.965 353 S CB 2.111 65.360 63.200 0.081 0.000 1.089 353 S HN 0.758 nan 8.310 nan 0.000 0.496 354 A N 1.148 123.991 122.820 0.038 0.000 2.587 354 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 354 A C -2.186 175.486 177.584 0.147 0.000 1.087 354 A CA -0.618 51.481 52.037 0.104 0.000 0.692 354 A CB 1.230 20.282 19.000 0.087 0.000 1.291 354 A HN 0.753 nan 8.150 nan 0.000 0.407 355 W N 2.668 124.064 121.300 0.160 0.000 2.587 355 W HA 0.501 5.161 4.660 0.000 0.000 0.324 355 W C -1.629 175.066 176.519 0.293 0.000 1.040 355 W CA -0.668 56.795 57.345 0.196 0.000 1.222 355 W CB 1.604 31.130 29.460 0.110 0.000 1.381 355 W HN 0.614 nan 8.180 nan 0.000 0.483 356 L N 6.253 127.648 121.223 0.287 0.000 2.255 356 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 356 L C -0.283 176.847 176.870 0.432 0.000 1.046 356 L CA 0.308 55.378 54.840 0.384 0.000 0.816 356 L CB 1.278 43.538 42.059 0.335 0.000 1.197 356 L HN 0.276 nan 8.230 nan 0.000 0.427 357 T N 4.331 119.096 114.554 0.352 0.000 2.756 357 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 357 T C -0.078 174.666 174.700 0.073 0.000 0.985 357 T CA -0.250 61.986 62.100 0.227 0.000 0.955 357 T CB 1.674 70.629 68.868 0.146 0.000 0.930 357 T HN 0.297 nan 8.240 nan 0.000 0.451 358 V N 5.645 125.543 119.914 -0.027 0.000 2.547 358 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 358 V C -0.158 175.791 176.094 -0.242 0.000 1.040 358 V CA -0.606 61.635 62.300 -0.099 0.000 0.913 358 V CB 1.578 33.357 31.823 -0.074 0.000 0.992 358 V HN 0.724 nan 8.190 nan 0.000 0.449 359 L N 0.000 121.184 121.223 -0.064 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.852 54.840 0.019 0.000 0.813 359 L CB 0.000 42.067 42.059 0.013 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502