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 1hj1_1_A DATA FIRST_RESID 218 DATA SEQUENCE LSPEQLVLTL LEAEPPNVLV SRPSMPFTEA SMMMSLTKLA DKELVHMIGW DATA SEQUENCE AKKIPGFVEL SLLDQVRLLE SCWMEVLMVG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSXXXX DATA SEQUENCE XXXXXXXXXX SRKLTHLLNA VTDALVWVIA KSGISSQQQS VRLANLLMLL DATA SEQUENCE SHVRHISNKG MEHLLSMK 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 218 L HA 0.000 nan 4.340 nan 0.000 0.249 218 L C 0.000 176.810 176.870 -0.100 0.000 1.165 218 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 218 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 219 S N 3.703 119.319 115.700 -0.139 0.000 2.617 219 S HA 0.607 5.078 4.470 0.002 0.000 0.269 219 S C -2.014 172.403 174.600 -0.304 0.000 1.292 219 S CA -0.722 57.352 58.200 -0.210 0.000 1.010 219 S CB 1.155 64.217 63.200 -0.230 0.000 0.944 219 S HN 0.571 nan 8.310 nan 0.000 0.536 220 P HA -0.192 nan 4.420 nan 0.000 0.215 220 P C 1.470 178.352 177.300 -0.696 0.000 1.163 220 P CA 1.663 64.468 63.100 -0.491 0.000 0.894 220 P CB -0.033 31.309 31.700 -0.597 0.000 0.791 221 E N -0.238 119.262 120.200 -1.166 0.000 2.085 221 E HA -0.267 4.084 4.350 0.002 0.000 0.194 221 E C 2.069 178.421 176.600 -0.413 0.000 0.994 221 E CA 1.282 57.055 56.400 -1.045 0.000 0.801 221 E CB -0.316 28.886 29.700 -0.830 0.000 0.743 221 E HN 0.264 nan 8.360 nan 0.000 0.453 222 Q N -0.136 119.473 119.800 -0.319 0.000 2.167 222 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 222 Q C 2.187 178.103 176.000 -0.141 0.000 0.970 222 Q CA 0.878 56.576 55.803 -0.175 0.000 0.855 222 Q CB -0.038 28.619 28.738 -0.134 0.000 0.911 222 Q HN 0.270 nan 8.270 nan 0.000 0.438 223 L N -0.063 121.059 121.223 -0.168 0.000 2.027 223 L HA -0.132 4.209 4.340 0.002 0.000 0.206 223 L C 2.012 178.828 176.870 -0.089 0.000 1.074 223 L CA 1.507 56.277 54.840 -0.117 0.000 0.745 223 L CB -0.628 41.362 42.059 -0.114 0.000 0.898 223 L HN -0.003 nan 8.230 nan 0.000 0.433 224 V N -0.362 119.497 119.914 -0.092 0.000 2.287 224 V HA -0.279 3.842 4.120 0.002 0.000 0.248 224 V C 2.553 178.639 176.094 -0.014 0.000 1.053 224 V CA 1.744 64.027 62.300 -0.029 0.000 1.027 224 V CB -0.783 31.068 31.823 0.047 0.000 0.646 224 V HN 0.506 nan 8.190 nan 0.000 0.447 225 L N 0.971 122.179 121.223 -0.025 0.000 2.079 225 L HA -0.169 4.172 4.340 0.002 0.000 0.210 225 L C 2.707 179.574 176.870 -0.005 0.000 1.081 225 L CA 2.835 57.673 54.840 -0.003 0.000 0.752 225 L CB -1.007 41.042 42.059 -0.016 0.000 0.896 225 L HN 0.630 nan 8.230 nan 0.000 0.433 226 T N -3.537 111.002 114.554 -0.025 0.000 2.904 226 T HA -0.119 4.232 4.350 0.002 0.000 0.267 226 T C 2.029 176.722 174.700 -0.011 0.000 1.059 226 T CA 1.259 63.345 62.100 -0.022 0.000 1.137 226 T CB -0.635 68.208 68.868 -0.042 0.000 0.879 226 T HN 0.368 nan 8.240 nan 0.000 0.467 227 L N -0.100 121.114 121.223 -0.014 0.000 2.056 227 L HA 0.065 4.407 4.340 0.002 0.000 0.207 227 L C 2.630 179.529 176.870 0.049 0.000 1.078 227 L CA 0.832 55.680 54.840 0.013 0.000 0.749 227 L CB -0.644 41.408 42.059 -0.012 0.000 0.901 227 L HN 0.243 nan 8.230 nan 0.000 0.433 228 L N 0.196 121.437 121.223 0.031 0.000 2.012 228 L HA -0.239 4.102 4.340 0.002 0.000 0.210 228 L C 2.336 179.254 176.870 0.081 0.000 1.073 228 L CA 1.895 56.774 54.840 0.064 0.000 0.748 228 L CB -0.492 41.614 42.059 0.078 0.000 0.891 228 L HN 0.228 nan 8.230 nan 0.000 0.431 229 E N -0.969 119.266 120.200 0.058 0.000 2.418 229 E HA -0.038 4.313 4.350 0.002 0.000 0.197 229 E C 1.862 178.501 176.600 0.065 0.000 1.026 229 E CA 0.613 57.044 56.400 0.052 0.000 0.862 229 E CB -0.125 29.594 29.700 0.031 0.000 0.799 229 E HN 0.618 nan 8.360 nan 0.000 0.518 230 A N 1.177 124.051 122.820 0.089 0.000 2.218 230 A HA -0.029 4.292 4.320 0.002 0.000 0.209 230 A C 0.676 178.403 177.584 0.238 0.000 1.168 230 A CA 0.035 52.157 52.037 0.142 0.000 0.804 230 A CB 0.132 19.195 19.000 0.104 0.000 0.834 230 A HN 0.001 nan 8.150 nan 0.000 0.482 231 E N 1.857 122.158 120.200 0.168 0.000 2.568 231 E HA 0.057 4.408 4.350 0.002 0.000 0.262 231 E C -2.183 174.456 176.600 0.064 0.000 0.961 231 E CA -0.977 55.487 56.400 0.106 0.000 0.945 231 E CB 0.147 29.908 29.700 0.102 0.000 0.924 231 E HN 0.355 nan 8.360 nan 0.000 0.467 232 P HA 0.154 nan 4.420 nan 0.000 0.272 232 P C -2.324 174.919 177.300 -0.094 0.000 1.223 232 P CA -1.055 62.019 63.100 -0.044 0.000 0.784 232 P CB -0.300 31.393 31.700 -0.012 0.000 0.923 233 P HA 0.138 nan 4.420 nan 0.000 0.272 233 P C -0.082 177.165 177.300 -0.088 0.000 1.240 233 P CA -0.147 62.851 63.100 -0.170 0.000 0.791 233 P CB 0.560 32.108 31.700 -0.254 0.000 0.978 234 N N -0.506 118.194 118.700 0.000 0.000 2.408 234 N HA 0.229 4.970 4.740 0.002 0.000 0.260 234 N C -0.493 175.087 175.510 0.116 0.000 1.242 234 N CA -0.297 52.792 53.050 0.065 0.000 0.959 234 N CB 0.739 39.257 38.487 0.052 0.000 1.201 234 N HN 0.115 nan 8.380 nan 0.000 0.511 235 V N 1.624 121.621 119.914 0.139 0.000 2.532 235 V HA 0.200 4.321 4.120 0.002 0.000 0.295 235 V C 0.115 176.263 176.094 0.090 0.000 1.041 235 V CA -0.786 61.600 62.300 0.144 0.000 0.926 235 V CB 1.730 33.628 31.823 0.125 0.000 0.992 235 V HN 0.399 nan 8.190 nan 0.000 0.457 236 L N 7.373 128.642 121.223 0.077 0.000 2.363 236 L HA 0.498 4.839 4.340 0.002 0.000 0.286 236 L C -0.138 176.759 176.870 0.045 0.000 1.106 236 L CA 0.737 55.609 54.840 0.053 0.000 0.859 236 L CB 0.214 42.300 42.059 0.046 0.000 1.223 236 L HN 0.596 nan 8.230 nan 0.000 0.446 237 V N 1.230 121.171 119.914 0.046 0.000 3.165 237 V HA 0.965 5.086 4.120 0.002 0.000 0.309 237 V C -0.520 175.599 176.094 0.042 0.000 1.267 237 V CA -0.550 61.777 62.300 0.045 0.000 1.067 237 V CB 1.703 33.560 31.823 0.056 0.000 1.082 237 V HN 0.643 nan 8.190 nan 0.000 0.451 238 S N -0.642 115.085 115.700 0.045 0.000 2.578 238 S HA 0.550 5.021 4.470 0.002 0.000 0.272 238 S C -1.234 173.389 174.600 0.038 0.000 1.145 238 S CA -0.890 57.331 58.200 0.035 0.000 0.835 238 S CB 1.880 65.088 63.200 0.012 0.000 1.104 238 S HN 0.936 nan 8.310 nan 0.000 0.458 239 R N 1.904 122.412 120.500 0.013 0.000 2.438 239 R HA 0.411 4.753 4.340 0.002 0.000 0.287 239 R C -2.387 173.821 176.300 -0.154 0.000 1.077 239 R CA -1.426 54.634 56.100 -0.066 0.000 1.034 239 R CB 0.102 30.339 30.300 -0.104 0.000 0.993 239 R HN 0.406 nan 8.270 nan 0.000 0.459 240 P HA 0.065 nan 4.420 nan 0.000 0.271 240 P C 0.005 177.164 177.300 -0.235 0.000 1.216 240 P CA -0.048 62.928 63.100 -0.206 0.000 0.776 240 P CB 0.966 32.540 31.700 -0.210 0.000 0.881 241 S N 0.710 116.323 115.700 -0.144 0.000 2.359 241 S HA -0.140 4.331 4.470 0.002 0.000 0.224 241 S C 1.510 176.026 174.600 -0.141 0.000 1.035 241 S CA 1.686 59.812 58.200 -0.124 0.000 1.018 241 S CB -0.909 62.246 63.200 -0.076 0.000 0.876 241 S HN 0.681 nan 8.310 nan 0.000 0.448 242 M N 2.550 122.070 119.600 -0.132 0.000 2.198 242 M HA 0.422 4.903 4.480 0.002 0.000 0.315 242 M C -2.385 173.818 176.300 -0.162 0.000 1.134 242 M CA -1.812 53.421 55.300 -0.111 0.000 1.171 242 M CB -1.449 31.108 32.600 -0.072 0.000 1.413 242 M HN 0.006 nan 8.290 nan 0.000 0.467 243 P HA 0.236 nan 4.420 nan 0.000 0.264 243 P C -0.910 176.370 177.300 -0.033 0.000 1.183 243 P CA -0.070 62.993 63.100 -0.061 0.000 0.763 243 P CB -0.206 31.498 31.700 0.006 0.000 0.807 244 F N 1.667 121.625 119.950 0.013 0.000 2.589 244 F HA 0.141 4.670 4.527 0.002 0.000 0.352 244 F C 1.739 177.544 175.800 0.007 0.000 1.168 244 F CA 0.915 58.922 58.000 0.011 0.000 1.353 244 F CB 0.084 39.096 39.000 0.021 0.000 1.116 244 F HN 0.305 nan 8.300 nan 0.000 0.608 245 T N -1.330 113.384 114.554 0.266 0.000 2.916 245 T HA 0.308 4.659 4.350 0.002 0.000 0.292 245 T C 0.780 175.540 174.700 0.099 0.000 1.064 245 T CA -0.754 61.426 62.100 0.133 0.000 1.011 245 T CB 1.600 70.517 68.868 0.082 0.000 1.152 245 T HN 0.649 nan 8.240 nan 0.000 0.510 246 E N 0.564 120.789 120.200 0.042 0.000 2.130 246 E HA -0.193 4.158 4.350 0.002 0.000 0.196 246 E C 2.167 178.771 176.600 0.007 0.000 0.998 246 E CA 1.832 58.234 56.400 0.004 0.000 0.806 246 E CB -0.558 29.139 29.700 -0.005 0.000 0.738 246 E HN 0.763 nan 8.360 nan 0.000 0.459 247 A N 0.279 123.116 122.820 0.028 0.000 1.872 247 A HA -0.162 4.159 4.320 0.002 0.000 0.214 247 A C 2.334 179.950 177.584 0.053 0.000 1.187 247 A CA 1.894 53.947 52.037 0.027 0.000 0.614 247 A CB -0.719 18.297 19.000 0.026 0.000 0.826 247 A HN 0.429 nan 8.150 nan 0.000 0.442 248 S N -0.706 115.060 115.700 0.111 0.000 2.406 248 S HA -0.127 4.344 4.470 0.002 0.000 0.228 248 S C 2.069 176.814 174.600 0.243 0.000 1.020 248 S CA 1.444 59.754 58.200 0.184 0.000 0.965 248 S CB -0.525 62.798 63.200 0.206 0.000 0.798 248 S HN 0.546 nan 8.310 nan 0.000 0.488 249 M N 0.562 120.238 119.600 0.126 0.000 2.099 249 M HA 0.018 4.499 4.480 0.002 0.000 0.262 249 M C 2.071 178.272 176.300 -0.165 0.000 1.067 249 M CA 1.533 56.665 55.300 -0.280 0.000 1.124 249 M CB -0.222 32.057 32.600 -0.534 0.000 1.353 249 M HN 0.222 nan 8.290 nan 0.000 0.410 250 M N -0.211 119.335 119.600 -0.091 0.000 2.296 250 M HA -0.189 4.292 4.480 0.002 0.000 0.265 250 M C 2.243 178.516 176.300 -0.044 0.000 1.064 250 M CA 1.490 56.744 55.300 -0.076 0.000 1.109 250 M CB -1.049 31.515 32.600 -0.061 0.000 1.396 250 M HN 0.551 nan 8.290 nan 0.000 0.430 251 M N -0.426 119.169 119.600 -0.009 0.000 2.067 251 M HA -0.190 4.291 4.480 0.002 0.000 0.260 251 M C 2.161 178.466 176.300 0.008 0.000 1.069 251 M CA 1.724 57.029 55.300 0.008 0.000 1.117 251 M CB -0.004 32.614 32.600 0.029 0.000 1.334 251 M HN 0.113 nan 8.290 nan 0.000 0.407 252 S N 1.186 116.905 115.700 0.032 0.000 2.359 252 S HA -0.141 4.330 4.470 0.002 0.000 0.224 252 S C 1.803 176.377 174.600 -0.044 0.000 1.035 252 S CA 1.502 59.721 58.200 0.032 0.000 1.018 252 S CB -0.565 62.707 63.200 0.119 0.000 0.876 252 S HN 0.496 nan 8.310 nan 0.000 0.448 253 L N 0.746 121.895 121.223 -0.123 0.000 2.017 253 L HA -0.142 4.199 4.340 0.002 0.000 0.208 253 L C 2.740 179.572 176.870 -0.062 0.000 1.073 253 L CA 1.318 56.056 54.840 -0.170 0.000 0.745 253 L CB -1.210 40.700 42.059 -0.249 0.000 0.894 253 L HN 0.319 nan 8.230 nan 0.000 0.432 254 T N -0.224 114.304 114.554 -0.043 0.000 2.708 254 T HA -0.215 4.136 4.350 0.002 0.000 0.266 254 T C 2.333 177.019 174.700 -0.023 0.000 1.037 254 T CA 2.112 64.198 62.100 -0.023 0.000 1.146 254 T CB -0.242 68.611 68.868 -0.024 0.000 0.865 254 T HN 0.444 nan 8.240 nan 0.000 0.435 255 K N 1.178 121.567 120.400 -0.018 0.000 2.057 255 K HA 0.021 4.342 4.320 0.002 0.000 0.207 255 K C 2.143 178.734 176.600 -0.015 0.000 1.049 255 K CA 1.663 57.940 56.287 -0.017 0.000 0.931 255 K CB -1.352 31.145 32.500 -0.004 0.000 0.714 255 K HN 0.340 nan 8.250 nan 0.000 0.440 256 L N 0.554 121.776 121.223 -0.001 0.000 1.989 256 L HA -0.032 4.310 4.340 0.002 0.000 0.211 256 L C 2.735 179.616 176.870 0.018 0.000 1.071 256 L CA 2.660 57.513 54.840 0.021 0.000 0.749 256 L CB -0.944 41.140 42.059 0.043 0.000 0.890 256 L HN 0.392 nan 8.230 nan 0.000 0.431 257 A N -0.928 121.905 122.820 0.022 0.000 1.940 257 A HA -0.274 4.047 4.320 0.002 0.000 0.219 257 A C 2.118 179.673 177.584 -0.048 0.000 1.176 257 A CA 1.844 53.895 52.037 0.024 0.000 0.631 257 A CB -1.033 17.999 19.000 0.054 0.000 0.814 257 A HN 0.635 nan 8.150 nan 0.000 0.446 258 D N -0.098 120.262 120.400 -0.066 0.000 2.104 258 D HA -0.154 4.487 4.640 0.002 0.000 0.194 258 D C 1.907 178.133 176.300 -0.124 0.000 0.994 258 D CA 1.629 55.567 54.000 -0.103 0.000 0.830 258 D CB -0.160 40.590 40.800 -0.083 0.000 0.959 258 D HN 0.533 nan 8.370 nan 0.000 0.452 259 K N 0.138 120.467 120.400 -0.119 0.000 2.097 259 K HA -0.077 4.244 4.320 0.002 0.000 0.205 259 K C 2.206 178.631 176.600 -0.291 0.000 1.050 259 K CA 0.936 57.093 56.287 -0.217 0.000 0.938 259 K CB -0.074 32.334 32.500 -0.154 0.000 0.718 259 K HN 0.308 nan 8.250 nan 0.000 0.442 260 E N 1.181 121.314 120.200 -0.112 0.000 2.150 260 E HA -0.122 4.229 4.350 0.002 0.000 0.193 260 E C 2.018 178.597 176.600 -0.035 0.000 0.985 260 E CA 0.711 57.092 56.400 -0.030 0.000 0.814 260 E CB -0.125 29.608 29.700 0.055 0.000 0.752 260 E HN 0.241 nan 8.360 nan 0.000 0.466 261 L N 0.612 121.791 121.223 -0.074 0.000 2.131 261 L HA -0.159 4.182 4.340 0.002 0.000 0.210 261 L C 2.393 179.229 176.870 -0.057 0.000 1.092 261 L CA 0.564 55.357 54.840 -0.077 0.000 0.759 261 L CB -0.293 41.652 42.059 -0.189 0.000 0.903 261 L HN 0.056 nan 8.230 nan 0.000 0.435 262 V N -0.606 119.241 119.914 -0.112 0.000 2.307 262 V HA -0.303 3.818 4.120 0.002 0.000 0.245 262 V C 2.232 178.349 176.094 0.038 0.000 1.045 262 V CA 1.875 64.129 62.300 -0.078 0.000 1.024 262 V CB -0.740 30.987 31.823 -0.161 0.000 0.651 262 V HN 0.495 nan 8.190 nan 0.000 0.449 263 H N -1.106 117.987 119.070 0.039 0.000 2.423 263 H HA -0.141 4.416 4.556 0.002 0.000 0.297 263 H C 2.269 177.659 175.328 0.104 0.000 1.075 263 H CA 1.559 57.644 56.048 0.061 0.000 1.342 263 H CB -0.013 29.775 29.762 0.044 0.000 1.395 263 H HN 0.321 nan 8.280 nan 0.000 0.530 264 M N 0.700 120.422 119.600 0.204 0.000 2.117 264 M HA -0.171 4.310 4.480 0.002 0.000 0.262 264 M C 1.893 178.370 176.300 0.295 0.000 1.065 264 M CA 1.630 57.074 55.300 0.239 0.000 1.114 264 M CB -0.030 32.670 32.600 0.166 0.000 1.361 264 M HN 0.254 nan 8.290 nan 0.000 0.408 265 I N -0.120 120.554 120.570 0.173 0.000 2.208 265 I HA -0.226 3.945 4.170 0.002 0.000 0.245 265 I C 2.466 178.639 176.117 0.094 0.000 1.097 265 I CA 1.499 62.870 61.300 0.118 0.000 1.363 265 I CB -0.924 37.129 38.000 0.087 0.000 1.051 265 I HN 0.473 nan 8.210 nan 0.000 0.413 266 G N -0.199 108.680 108.800 0.132 0.000 2.422 266 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 266 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 266 G C 1.360 176.315 174.900 0.092 0.000 1.140 266 G CA 0.369 45.529 45.100 0.100 0.000 0.775 266 G HN 0.563 nan 8.290 nan 0.000 0.545 267 W N 1.819 123.092 121.300 -0.046 0.000 2.379 267 W HA 0.127 4.787 4.660 0.001 0.000 0.307 267 W C 2.531 178.944 176.519 -0.176 0.000 1.200 267 W CA 2.044 59.338 57.345 -0.085 0.000 1.297 267 W CB -0.327 29.095 29.460 -0.064 0.000 1.140 267 W HN 0.195 nan 8.180 nan 0.000 0.507 268 A N 0.946 123.449 122.820 -0.528 0.000 1.940 268 A HA -0.215 4.106 4.320 0.002 0.000 0.219 268 A C 1.975 178.987 177.584 -0.954 0.000 1.176 268 A CA 1.958 53.239 52.037 -1.260 0.000 0.631 268 A CB -0.777 17.480 19.000 -1.238 0.000 0.814 268 A HN 0.420 nan 8.150 nan 0.000 0.446 269 K N -0.234 119.920 120.400 -0.410 0.000 2.280 269 K HA -0.086 4.235 4.320 0.002 0.000 0.202 269 K C 1.385 177.910 176.600 -0.127 0.000 1.047 269 K CA 1.199 57.418 56.287 -0.113 0.000 0.942 269 K CB -0.085 32.426 32.500 0.018 0.000 0.739 269 K HN 0.455 nan 8.250 nan 0.000 0.457 270 K N 0.519 120.787 120.400 -0.220 0.000 2.444 270 K HA 0.111 4.432 4.320 0.002 0.000 0.193 270 K C 0.422 176.889 176.600 -0.222 0.000 1.024 270 K CA 0.134 56.322 56.287 -0.164 0.000 1.077 270 K CB 0.196 32.631 32.500 -0.109 0.000 0.833 270 K HN 0.092 nan 8.250 nan 0.000 0.517 271 I N 3.625 123.980 120.570 -0.359 0.000 2.533 271 I HA 0.029 4.200 4.170 0.002 0.000 0.284 271 I C -2.191 173.859 176.117 -0.112 0.000 1.109 271 I CA -2.309 58.809 61.300 -0.303 0.000 1.412 271 I CB 0.448 38.178 38.000 -0.451 0.000 1.396 271 I HN -0.205 nan 8.210 nan 0.000 0.543 272 P HA 0.055 nan 4.420 nan 0.000 0.260 272 P C 0.769 178.070 177.300 0.003 0.000 1.207 272 P CA 0.583 63.664 63.100 -0.033 0.000 0.780 272 P CB 0.458 32.136 31.700 -0.037 0.000 0.789 273 G N 2.899 111.710 108.800 0.019 0.000 2.213 273 G HA2 -0.362 3.599 3.960 0.002 0.000 0.236 273 G HA3 -0.362 3.599 3.960 0.002 0.000 0.236 273 G C 0.726 175.649 174.900 0.040 0.000 0.991 273 G CA 0.067 45.181 45.100 0.023 0.000 0.629 273 G HN 0.470 nan 8.290 nan 0.000 0.517 274 F N 2.136 122.032 119.950 -0.089 0.000 2.134 274 F HA 0.003 4.531 4.527 0.001 0.000 0.299 274 F C 2.696 178.455 175.800 -0.069 0.000 1.097 274 F CA 2.858 60.801 58.000 -0.095 0.000 1.264 274 F CB -0.072 38.837 39.000 -0.151 0.000 1.001 274 F HN 0.394 nan 8.300 nan 0.000 0.479 275 V N -2.156 117.820 119.914 0.103 0.000 2.913 275 V HA -0.153 3.968 4.120 0.002 0.000 0.260 275 V C 1.488 177.549 176.094 -0.055 0.000 1.098 275 V CA 1.799 64.113 62.300 0.022 0.000 1.121 275 V CB -1.048 30.807 31.823 0.053 0.000 0.714 275 V HN 0.393 nan 8.190 nan 0.000 0.487 276 E N 0.599 120.761 120.200 -0.063 0.000 2.435 276 E HA 0.226 4.577 4.350 0.002 0.000 0.195 276 E C 0.645 177.181 176.600 -0.107 0.000 1.029 276 E CA -0.112 56.246 56.400 -0.070 0.000 0.865 276 E CB -0.001 29.666 29.700 -0.054 0.000 0.833 276 E HN 0.585 nan 8.360 nan 0.000 0.510 277 L N 1.602 122.719 121.223 -0.177 0.000 2.453 277 L HA 0.086 4.427 4.340 0.002 0.000 0.261 277 L C 0.778 177.539 176.870 -0.182 0.000 1.179 277 L CA -0.610 54.103 54.840 -0.211 0.000 0.813 277 L CB 0.621 42.461 42.059 -0.365 0.000 1.110 277 L HN 0.061 nan 8.230 nan 0.000 0.466 278 S N 0.919 116.534 115.700 -0.143 0.000 2.572 278 S HA 0.023 4.494 4.470 0.002 0.000 0.279 278 S C 0.895 175.424 174.600 -0.119 0.000 1.341 278 S CA -0.677 57.460 58.200 -0.105 0.000 1.043 278 S CB 0.905 64.061 63.200 -0.074 0.000 0.887 278 S HN 0.546 nan 8.310 nan 0.000 0.516 279 L N 2.913 124.088 121.223 -0.080 0.000 2.043 279 L HA -0.098 4.243 4.340 0.002 0.000 0.212 279 L C 2.211 179.051 176.870 -0.050 0.000 1.075 279 L CA 1.660 56.464 54.840 -0.060 0.000 0.752 279 L CB -0.986 41.056 42.059 -0.028 0.000 0.891 279 L HN 0.911 nan 8.230 nan 0.000 0.432 280 L N -0.919 120.280 121.223 -0.041 0.000 2.012 280 L HA -0.268 4.073 4.340 0.002 0.000 0.210 280 L C 2.245 179.096 176.870 -0.033 0.000 1.073 280 L CA 1.669 56.494 54.840 -0.024 0.000 0.748 280 L CB -0.847 41.201 42.059 -0.019 0.000 0.891 280 L HN 0.293 nan 8.230 nan 0.000 0.431 281 D N -0.566 119.793 120.400 -0.068 0.000 2.144 281 D HA -0.174 4.467 4.640 0.002 0.000 0.199 281 D C 2.322 178.557 176.300 -0.110 0.000 0.984 281 D CA 0.908 54.859 54.000 -0.082 0.000 0.834 281 D CB -0.098 40.632 40.800 -0.117 0.000 0.955 281 D HN 0.370 nan 8.370 nan 0.000 0.465 282 Q N 0.059 119.744 119.800 -0.191 0.000 2.030 282 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 282 Q C 2.346 178.402 176.000 0.093 0.000 0.986 282 Q CA 1.085 56.761 55.803 -0.212 0.000 0.843 282 Q CB -0.082 28.517 28.738 -0.231 0.000 0.904 282 Q HN 0.163 nan 8.270 nan 0.000 0.420 283 V N 0.673 120.625 119.914 0.063 0.000 2.343 283 V HA -0.270 3.852 4.120 0.002 0.000 0.247 283 V C 2.283 178.444 176.094 0.112 0.000 1.051 283 V CA 1.889 64.249 62.300 0.099 0.000 1.036 283 V CB -0.552 31.308 31.823 0.063 0.000 0.654 283 V HN 0.284 nan 8.190 nan 0.000 0.451 284 R N -0.217 120.329 120.500 0.076 0.000 2.080 284 R HA -0.148 4.193 4.340 0.002 0.000 0.236 284 R C 2.297 178.670 176.300 0.122 0.000 1.137 284 R CA 1.747 57.897 56.100 0.083 0.000 0.943 284 R CB -0.339 29.989 30.300 0.047 0.000 0.846 284 R HN 0.441 nan 8.270 nan 0.000 0.431 285 L N 0.325 121.631 121.223 0.139 0.000 2.017 285 L HA -0.223 4.118 4.340 0.002 0.000 0.208 285 L C 2.457 179.468 176.870 0.235 0.000 1.073 285 L CA 1.259 56.211 54.840 0.187 0.000 0.745 285 L CB -0.501 41.701 42.059 0.239 0.000 0.894 285 L HN 0.277 nan 8.230 nan 0.000 0.432 286 L N -0.369 121.020 121.223 0.277 0.000 2.083 286 L HA -0.221 4.120 4.340 0.002 0.000 0.209 286 L C 2.657 179.738 176.870 0.350 0.000 1.083 286 L CA 1.285 56.303 54.840 0.296 0.000 0.752 286 L CB -0.383 41.833 42.059 0.260 0.000 0.899 286 L HN 0.327 nan 8.230 nan 0.000 0.433 287 E N -0.344 120.031 120.200 0.290 0.000 2.107 287 E HA -0.199 4.152 4.350 0.002 0.000 0.191 287 E C 2.202 179.003 176.600 0.335 0.000 0.982 287 E CA 1.318 57.928 56.400 0.351 0.000 0.809 287 E CB 0.148 29.976 29.700 0.213 0.000 0.756 287 E HN 0.488 nan 8.360 nan 0.000 0.459 288 S N -1.180 114.636 115.700 0.194 0.000 2.478 288 S HA -0.017 4.454 4.470 0.002 0.000 0.222 288 S C 1.505 176.111 174.600 0.009 0.000 1.008 288 S CA 0.394 58.648 58.200 0.090 0.000 0.928 288 S CB 0.193 63.438 63.200 0.075 0.000 0.781 288 S HN 0.333 nan 8.310 nan 0.000 0.518 289 C N 2.120 121.453 119.300 0.055 0.000 2.976 289 C HA 0.450 4.911 4.460 0.002 0.000 0.274 289 C C 1.962 176.968 174.990 0.027 0.000 1.487 289 C CA -1.403 57.616 59.018 0.002 0.000 1.789 289 C CB -1.860 25.923 27.740 0.073 0.000 2.771 289 C HN 0.845 nan 8.230 nan 0.000 0.551 290 W N 0.557 121.909 121.300 0.086 0.000 2.363 290 W HA -0.145 4.517 4.660 0.003 0.000 0.296 290 W C 1.821 178.378 176.519 0.063 0.000 1.212 290 W CA 1.004 58.396 57.345 0.079 0.000 1.260 290 W CB -1.080 28.425 29.460 0.075 0.000 1.131 290 W HN 0.335 nan 8.180 nan 0.000 0.530 291 M N 1.986 121.225 119.600 -0.601 0.000 2.229 291 M HA -0.091 4.390 4.480 0.002 0.000 0.264 291 M C 1.926 178.158 176.300 -0.113 0.000 1.063 291 M CA 1.858 56.907 55.300 -0.419 0.000 1.114 291 M CB -0.605 31.516 32.600 -0.798 0.000 1.387 291 M HN 0.025 nan 8.290 nan 0.000 0.420 292 E N -1.146 118.991 120.200 -0.106 0.000 2.046 292 E HA -0.137 4.214 4.350 0.002 0.000 0.190 292 E C 1.900 178.519 176.600 0.032 0.000 0.982 292 E CA 1.520 57.912 56.400 -0.013 0.000 0.800 292 E CB -0.154 29.545 29.700 -0.002 0.000 0.756 292 E HN 0.347 nan 8.360 nan 0.000 0.449 293 V N 1.468 121.410 119.914 0.046 0.000 2.392 293 V HA -0.268 3.853 4.120 0.002 0.000 0.249 293 V C 2.261 178.360 176.094 0.009 0.000 1.059 293 V CA 1.469 63.773 62.300 0.007 0.000 1.051 293 V CB -0.454 31.381 31.823 0.021 0.000 0.658 293 V HN 0.275 nan 8.190 nan 0.000 0.455 294 L N -1.309 119.967 121.223 0.088 0.000 2.056 294 L HA -0.191 4.150 4.340 0.002 0.000 0.207 294 L C 2.545 179.466 176.870 0.085 0.000 1.078 294 L CA 1.720 56.627 54.840 0.110 0.000 0.749 294 L CB -0.451 41.735 42.059 0.210 0.000 0.901 294 L HN 0.292 nan 8.230 nan 0.000 0.433 295 M N -1.091 118.557 119.600 0.080 0.000 2.132 295 M HA -0.190 4.291 4.480 0.002 0.000 0.263 295 M C 2.376 178.714 176.300 0.062 0.000 1.065 295 M CA 1.363 56.702 55.300 0.065 0.000 1.122 295 M CB -0.322 32.320 32.600 0.071 0.000 1.365 295 M HN 0.134 nan 8.290 nan 0.000 0.411 296 V N 0.229 120.189 119.914 0.077 0.000 2.626 296 V HA -0.124 3.997 4.120 0.002 0.000 0.252 296 V C 2.111 178.298 176.094 0.154 0.000 1.067 296 V CA 2.273 64.630 62.300 0.095 0.000 1.081 296 V CB -0.782 31.085 31.823 0.074 0.000 0.686 296 V HN 0.563 nan 8.190 nan 0.000 0.468 297 G N -0.256 108.626 108.800 0.136 0.000 2.403 297 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 297 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 297 G C 1.479 176.412 174.900 0.056 0.000 1.154 297 G CA 0.985 46.183 45.100 0.164 0.000 0.784 297 G HN 0.517 nan 8.290 nan 0.000 0.538 298 L N 0.379 121.595 121.223 -0.012 0.000 2.083 298 L HA 0.119 4.460 4.340 0.002 0.000 0.209 298 L C 2.740 179.523 176.870 -0.145 0.000 1.083 298 L CA 1.621 56.376 54.840 -0.140 0.000 0.752 298 L CB -0.353 41.564 42.059 -0.237 0.000 0.899 298 L HN 0.232 nan 8.230 nan 0.000 0.433 299 M N -2.010 117.555 119.600 -0.059 0.000 2.132 299 M HA -0.216 4.265 4.480 0.002 0.000 0.263 299 M C 2.197 178.439 176.300 -0.096 0.000 1.065 299 M CA 2.058 57.333 55.300 -0.043 0.000 1.122 299 M CB -0.810 31.829 32.600 0.066 0.000 1.365 299 M HN 0.572 nan 8.290 nan 0.000 0.411 300 W N 2.191 123.327 121.300 -0.273 0.000 2.333 300 W HA -0.216 4.445 4.660 0.001 0.000 0.316 300 W C 1.919 178.271 176.519 -0.278 0.000 1.215 300 W CA 1.592 58.689 57.345 -0.412 0.000 1.278 300 W CB -0.404 28.484 29.460 -0.954 0.000 1.154 300 W HN 0.150 nan 8.180 nan 0.000 0.486 301 R N 0.157 120.482 120.500 -0.292 0.000 2.193 301 R HA -0.090 4.251 4.340 0.002 0.000 0.229 301 R C 1.996 178.110 176.300 -0.310 0.000 1.110 301 R CA 1.595 57.491 56.100 -0.340 0.000 0.988 301 R CB -0.405 29.808 30.300 -0.146 0.000 0.871 301 R HN 0.009 nan 8.270 nan 0.000 0.458 302 S N 0.298 115.842 115.700 -0.260 0.000 2.557 302 S HA 0.156 4.627 4.470 0.002 0.000 0.223 302 S C 1.417 175.921 174.600 -0.160 0.000 0.969 302 S CA -0.297 57.810 58.200 -0.155 0.000 0.927 302 S CB 0.205 63.300 63.200 -0.175 0.000 0.806 302 S HN 0.230 nan 8.310 nan 0.000 0.489 303 I N 1.953 122.338 120.570 -0.308 0.000 2.194 303 I HA -0.219 3.952 4.170 0.002 0.000 0.246 303 I C 0.813 176.761 176.117 -0.282 0.000 1.093 303 I CA 1.428 62.555 61.300 -0.288 0.000 1.355 303 I CB 0.113 37.874 38.000 -0.399 0.000 1.046 303 I HN 0.165 nan 8.210 nan 0.000 0.413 304 D N -0.343 119.807 120.400 -0.416 0.000 2.336 304 D HA 0.082 4.723 4.640 0.002 0.000 0.228 304 D C -0.145 175.720 176.300 -0.725 0.000 1.120 304 D CA 0.458 54.145 54.000 -0.520 0.000 0.839 304 D CB -0.026 40.421 40.800 -0.587 0.000 0.932 304 D HN 0.431 nan 8.370 nan 0.000 0.509 305 H N 0.340 119.325 119.070 -0.141 0.000 2.448 305 H HA 0.249 4.806 4.556 0.002 0.000 0.237 305 H C -2.484 172.792 175.328 -0.088 0.000 1.391 305 H CA -1.692 54.291 56.048 -0.109 0.000 1.477 305 H CB 0.776 30.467 29.762 -0.118 0.000 1.520 305 H HN -0.131 nan 8.280 nan 0.000 0.502 306 P HA -0.061 nan 4.420 nan 0.000 0.261 306 P C 1.179 178.486 177.300 0.012 0.000 1.165 306 P CA 1.392 64.489 63.100 -0.005 0.000 0.759 306 P CB 0.485 32.175 31.700 -0.015 0.000 0.772 307 G N 1.756 110.558 108.800 0.004 0.000 2.166 307 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 307 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 307 G C -0.087 174.811 174.900 -0.002 0.000 0.986 307 G CA 0.199 45.304 45.100 0.009 0.000 0.683 307 G HN 0.569 nan 8.290 nan 0.000 0.527 308 K N -0.696 119.691 120.400 -0.022 0.000 2.422 308 K HA 0.685 5.006 4.320 0.002 0.000 0.251 308 K C -0.409 176.111 176.600 -0.133 0.000 0.933 308 K CA -0.876 55.376 56.287 -0.058 0.000 0.798 308 K CB 2.096 34.569 32.500 -0.045 0.000 1.238 308 K HN 0.075 nan 8.250 nan 0.000 0.428 309 L N 4.059 125.160 121.223 -0.204 0.000 2.280 309 L HA 0.404 4.745 4.340 0.002 0.000 0.287 309 L C -0.234 176.441 176.870 -0.326 0.000 1.023 309 L CA -0.848 53.765 54.840 -0.378 0.000 0.819 309 L CB 1.016 42.703 42.059 -0.621 0.000 1.212 309 L HN 0.496 nan 8.230 nan 0.000 0.420 310 I N 3.744 124.121 120.570 -0.321 0.000 2.204 310 I HA -0.007 4.164 4.170 0.002 0.000 0.291 310 I C 0.969 176.959 176.117 -0.213 0.000 1.153 310 I CA 0.172 61.343 61.300 -0.215 0.000 1.546 310 I CB -0.540 37.344 38.000 -0.193 0.000 1.490 310 I HN 0.616 nan 8.210 nan 0.000 0.697 311 F N 2.852 122.756 119.950 -0.078 0.000 2.161 311 F HA -0.076 4.452 4.527 0.001 0.000 0.300 311 F C 1.431 177.225 175.800 -0.011 0.000 1.089 311 F CA 1.087 59.063 58.000 -0.039 0.000 1.282 311 F CB 0.077 39.058 39.000 -0.033 0.000 1.010 311 F HN 0.509 nan 8.300 nan 0.000 0.485 312 A N -2.298 120.607 122.820 0.141 0.000 2.608 312 A HA 0.480 4.801 4.320 0.002 0.000 0.292 312 A C -2.065 175.547 177.584 0.046 0.000 1.066 312 A CA -1.073 51.019 52.037 0.091 0.000 0.676 312 A CB 0.206 19.272 19.000 0.109 0.000 1.277 312 A HN -0.154 nan 8.150 nan 0.000 0.413 313 P HA -0.165 nan 4.420 nan 0.000 0.217 313 P C 0.151 177.452 177.300 0.003 0.000 1.158 313 P CA 1.870 64.972 63.100 0.003 0.000 0.887 313 P CB 0.215 31.922 31.700 0.011 0.000 0.792 314 D N -1.875 118.540 120.400 0.025 0.000 2.559 314 D HA 0.201 4.842 4.640 0.002 0.000 0.234 314 D C -0.138 176.193 176.300 0.052 0.000 1.226 314 D CA -0.021 53.993 54.000 0.025 0.000 0.830 314 D CB 0.028 40.840 40.800 0.021 0.000 1.028 314 D HN 0.053 nan 8.370 nan 0.000 0.492 315 L N 1.139 122.407 121.223 0.075 0.000 2.551 315 L HA 0.264 4.605 4.340 0.002 0.000 0.248 315 L C -1.280 175.681 176.870 0.152 0.000 1.509 315 L CA -0.570 54.349 54.840 0.131 0.000 0.842 315 L CB 1.158 43.306 42.059 0.148 0.000 1.087 315 L HN -0.314 nan 8.230 nan 0.000 0.512 316 V N 3.622 123.595 119.914 0.098 0.000 2.348 316 V HA 0.382 4.503 4.120 0.002 0.000 0.270 316 V C 0.218 176.372 176.094 0.099 0.000 1.037 316 V CA -0.317 62.014 62.300 0.051 0.000 0.872 316 V CB 1.316 33.120 31.823 -0.031 0.000 1.002 316 V HN 0.350 nan 8.190 nan 0.000 0.464 317 L N 4.194 125.483 121.223 0.111 0.000 2.307 317 L HA 0.544 4.885 4.340 0.002 0.000 0.284 317 L C -0.067 176.835 176.870 0.053 0.000 1.023 317 L CA -0.705 54.206 54.840 0.119 0.000 0.810 317 L CB 1.787 43.918 42.059 0.119 0.000 1.231 317 L HN 0.502 nan 8.230 nan 0.000 0.423 318 D N 2.230 122.686 120.400 0.092 0.000 2.372 318 D HA 0.041 4.682 4.640 0.002 0.000 0.243 318 D C 1.006 177.368 176.300 0.103 0.000 1.121 318 D CA -0.206 53.837 54.000 0.072 0.000 0.898 318 D CB 1.558 42.406 40.800 0.080 0.000 1.202 318 D HN 0.399 nan 8.370 nan 0.000 0.428 319 R N 1.975 122.525 120.500 0.082 0.000 2.112 319 R HA -0.194 4.147 4.340 0.002 0.000 0.242 319 R C 0.601 177.021 176.300 0.200 0.000 1.137 319 R CA 1.615 57.799 56.100 0.141 0.000 0.944 319 R CB -0.336 30.019 30.300 0.092 0.000 0.857 319 R HN 0.458 nan 8.270 nan 0.000 0.435 320 D N 0.835 121.313 120.400 0.130 0.000 2.265 320 D HA -0.151 4.490 4.640 0.002 0.000 0.208 320 D C 1.514 177.889 176.300 0.126 0.000 0.977 320 D CA 0.976 55.041 54.000 0.108 0.000 0.871 320 D CB -0.162 40.683 40.800 0.076 0.000 0.925 320 D HN 0.538 nan 8.370 nan 0.000 0.485 321 E N 0.112 120.416 120.200 0.173 0.000 2.409 321 E HA -0.045 4.306 4.350 0.002 0.000 0.198 321 E C 2.089 178.774 176.600 0.142 0.000 1.024 321 E CA 0.384 56.888 56.400 0.174 0.000 0.861 321 E CB -0.121 29.708 29.700 0.215 0.000 0.788 321 E HN 0.259 nan 8.360 nan 0.000 0.521 322 G N 2.699 111.607 108.800 0.179 0.000 2.462 322 G HA2 -0.305 3.656 3.960 0.002 0.000 0.220 322 G HA3 -0.305 3.656 3.960 0.002 0.000 0.220 322 G C 1.430 176.236 174.900 -0.158 0.000 1.121 322 G CA 0.665 45.688 45.100 -0.129 0.000 0.758 322 G HN 0.278 nan 8.290 nan 0.000 0.559 323 K N 0.008 120.383 120.400 -0.043 0.000 2.515 323 K HA 0.025 4.346 4.320 0.002 0.000 0.196 323 K C 1.759 178.338 176.600 -0.035 0.000 1.038 323 K CA 0.781 57.043 56.287 -0.042 0.000 0.967 323 K CB -0.619 31.877 32.500 -0.006 0.000 0.780 323 K HN 0.286 nan 8.250 nan 0.000 0.483 324 C N 1.300 120.580 119.300 -0.033 0.000 2.472 324 C HA 0.105 4.566 4.460 0.002 0.000 0.278 324 C C 0.928 175.890 174.990 -0.048 0.000 1.447 324 C CA -0.259 58.751 59.018 -0.013 0.000 1.773 324 C CB -0.661 27.093 27.740 0.023 0.000 1.793 324 C HN 0.200 nan 8.230 nan 0.000 0.544 325 V N 0.220 120.076 119.914 -0.095 0.000 2.709 325 V HA 0.556 4.677 4.120 0.002 0.000 0.308 325 V C -0.020 176.039 176.094 -0.059 0.000 1.062 325 V CA -0.534 61.718 62.300 -0.080 0.000 0.901 325 V CB 1.416 33.173 31.823 -0.109 0.000 1.003 325 V HN 0.304 nan 8.190 nan 0.000 0.425 326 E N 1.870 122.065 120.200 -0.008 0.000 2.351 326 E HA 0.439 4.790 4.350 0.002 0.000 0.266 326 E C 1.351 178.002 176.600 0.084 0.000 1.031 326 E CA 0.370 56.778 56.400 0.014 0.000 0.911 326 E CB 0.233 29.945 29.700 0.021 0.000 0.986 326 E HN 2.221 nan 8.360 nan 0.000 0.446 327 G N 1.945 110.722 108.800 -0.039 0.000 2.162 327 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 327 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 327 G C 1.103 175.679 174.900 -0.541 0.000 0.976 327 G CA 0.574 45.568 45.100 -0.177 0.000 0.655 327 G HN 0.977 nan 8.290 nan 0.000 0.533 328 I N -0.216 120.097 120.570 -0.428 0.000 2.852 328 I HA 0.193 4.364 4.170 0.002 0.000 0.264 328 I C 2.518 178.269 176.117 -0.609 0.000 1.179 328 I CA 1.003 61.940 61.300 -0.606 0.000 1.480 328 I CB -0.029 37.646 38.000 -0.541 0.000 1.111 328 I HN 0.346 nan 8.210 nan 0.000 0.441 329 L N 1.446 122.420 121.223 -0.415 0.000 1.997 329 L HA -0.303 4.038 4.340 0.002 0.000 0.216 329 L C 2.499 179.309 176.870 -0.100 0.000 1.074 329 L CA 2.614 57.322 54.840 -0.221 0.000 0.763 329 L CB -0.500 41.486 42.059 -0.122 0.000 0.890 329 L HN 0.427 nan 8.230 nan 0.000 0.434 330 E N -0.447 119.678 120.200 -0.125 0.000 2.110 330 E HA -0.243 4.108 4.350 0.002 0.000 0.193 330 E C 2.058 178.641 176.600 -0.028 0.000 0.988 330 E CA 1.547 57.910 56.400 -0.062 0.000 0.804 330 E CB -0.377 29.278 29.700 -0.074 0.000 0.745 330 E HN 0.479 nan 8.360 nan 0.000 0.458 331 I N 0.566 121.088 120.570 -0.081 0.000 2.202 331 I HA -0.186 3.985 4.170 0.002 0.000 0.242 331 I C 2.238 178.478 176.117 0.205 0.000 1.091 331 I CA 1.067 62.373 61.300 0.011 0.000 1.368 331 I CB -1.303 36.674 38.000 -0.039 0.000 1.058 331 I HN 0.111 nan 8.210 nan 0.000 0.410 332 F N 1.857 121.807 119.950 -0.000 0.000 2.095 332 F HA -0.224 4.304 4.527 0.001 0.000 0.298 332 F C 2.502 178.313 175.800 0.019 0.000 1.104 332 F CA 1.205 59.226 58.000 0.036 0.000 1.232 332 F CB -1.208 37.819 39.000 0.045 0.000 0.987 332 F HN 0.184 nan 8.300 nan 0.000 0.475 333 D N -0.320 120.203 120.400 0.205 0.000 2.123 333 D HA -0.197 4.444 4.640 0.002 0.000 0.196 333 D C 2.449 178.801 176.300 0.086 0.000 0.992 333 D CA 1.214 55.281 54.000 0.111 0.000 0.833 333 D CB -0.370 40.473 40.800 0.071 0.000 0.954 333 D HN 0.265 nan 8.370 nan 0.000 0.455 334 M N -0.123 119.529 119.600 0.086 0.000 2.132 334 M HA -0.092 4.389 4.480 0.002 0.000 0.263 334 M C 2.287 178.641 176.300 0.090 0.000 1.065 334 M CA 0.923 56.272 55.300 0.081 0.000 1.122 334 M CB -0.149 32.497 32.600 0.076 0.000 1.365 334 M HN -0.016 nan 8.290 nan 0.000 0.411 335 L N -0.129 121.151 121.223 0.094 0.000 2.046 335 L HA -0.210 4.131 4.340 0.002 0.000 0.208 335 L C 2.326 179.221 176.870 0.042 0.000 1.077 335 L CA 1.145 56.026 54.840 0.067 0.000 0.747 335 L CB -0.729 41.347 42.059 0.028 0.000 0.896 335 L HN 0.302 nan 8.230 nan 0.000 0.432 336 L N -0.400 120.843 121.223 0.032 0.000 2.083 336 L HA -0.190 4.151 4.340 0.002 0.000 0.209 336 L C 2.879 179.769 176.870 0.033 0.000 1.083 336 L CA 1.116 55.965 54.840 0.015 0.000 0.752 336 L CB -0.709 41.359 42.059 0.014 0.000 0.899 336 L HN 0.246 nan 8.230 nan 0.000 0.433 337 A N -0.467 122.381 122.820 0.047 0.000 1.858 337 A HA -0.203 4.118 4.320 0.002 0.000 0.216 337 A C 2.375 179.989 177.584 0.049 0.000 1.190 337 A CA 2.365 54.428 52.037 0.043 0.000 0.617 337 A CB -0.991 18.037 19.000 0.046 0.000 0.827 337 A HN 0.360 nan 8.150 nan 0.000 0.443 338 T N -0.106 114.494 114.554 0.077 0.000 2.788 338 T HA -0.116 4.235 4.350 0.002 0.000 0.268 338 T C 1.990 176.756 174.700 0.110 0.000 1.044 338 T CA 1.903 64.047 62.100 0.074 0.000 1.139 338 T CB -0.532 68.417 68.868 0.136 0.000 0.867 338 T HN 0.579 nan 8.240 nan 0.000 0.454 339 T N 2.037 116.677 114.554 0.144 0.000 2.708 339 T HA -0.107 4.244 4.350 0.002 0.000 0.266 339 T C 2.418 177.187 174.700 0.114 0.000 1.037 339 T CA 1.545 63.747 62.100 0.169 0.000 1.146 339 T CB -0.475 68.427 68.868 0.056 0.000 0.865 339 T HN 0.367 nan 8.240 nan 0.000 0.435 340 S N 1.275 117.005 115.700 0.050 0.000 2.383 340 S HA -0.114 4.357 4.470 0.002 0.000 0.229 340 S C 2.167 176.777 174.600 0.016 0.000 1.030 340 S CA 0.873 59.087 58.200 0.023 0.000 1.002 340 S CB -0.245 62.959 63.200 0.008 0.000 0.829 340 S HN 0.206 nan 8.310 nan 0.000 0.467 341 R N 0.816 121.306 120.500 -0.018 0.000 2.081 341 R HA 0.131 4.472 4.340 0.002 0.000 0.235 341 R C 1.766 178.016 176.300 -0.083 0.000 1.131 341 R CA 0.964 57.008 56.100 -0.093 0.000 0.960 341 R CB -1.262 28.922 30.300 -0.194 0.000 0.856 341 R HN 0.422 nan 8.270 nan 0.000 0.436 342 F N 0.535 120.490 119.950 0.008 0.000 2.216 342 F HA -0.056 4.472 4.527 0.002 0.000 0.300 342 F C 2.463 178.274 175.800 0.019 0.000 1.085 342 F CA 1.183 59.200 58.000 0.028 0.000 1.326 342 F CB -0.311 38.725 39.000 0.059 0.000 1.027 342 F HN 0.016 nan 8.300 nan 0.000 0.497 343 R N 0.800 121.396 120.500 0.159 0.000 2.066 343 R HA -0.150 4.191 4.340 0.002 0.000 0.232 343 R C 1.971 178.297 176.300 0.045 0.000 1.131 343 R CA 1.751 57.889 56.100 0.065 0.000 0.955 343 R CB -0.292 30.009 30.300 0.001 0.000 0.851 343 R HN 0.300 nan 8.270 nan 0.000 0.432 344 E N 0.394 120.611 120.200 0.028 0.000 2.160 344 E HA -0.212 4.139 4.350 0.002 0.000 0.195 344 E C 1.711 178.325 176.600 0.023 0.000 0.991 344 E CA 0.943 57.350 56.400 0.012 0.000 0.810 344 E CB -0.075 29.622 29.700 -0.005 0.000 0.742 344 E HN 0.169 nan 8.360 nan 0.000 0.466 345 L N 0.854 122.103 121.223 0.045 0.000 2.552 345 L HA 0.034 4.375 4.340 0.002 0.000 0.227 345 L C 0.033 176.953 176.870 0.084 0.000 1.146 345 L CA 0.955 55.829 54.840 0.057 0.000 0.858 345 L CB -0.204 41.898 42.059 0.073 0.000 0.969 345 L HN -0.055 nan 8.230 nan 0.000 0.451 346 K N -0.221 120.233 120.400 0.089 0.000 3.244 346 K HA -0.221 4.100 4.320 0.002 0.000 0.270 346 K C -0.022 176.662 176.600 0.140 0.000 1.016 346 K CA 0.413 56.754 56.287 0.090 0.000 0.754 346 K CB -1.756 30.778 32.500 0.056 0.000 1.326 346 K HN 0.212 nan 8.250 nan 0.000 0.465 347 L N 1.658 123.006 121.223 0.209 0.000 2.540 347 L HA -0.059 4.282 4.340 0.002 0.000 0.276 347 L C 0.539 177.589 176.870 0.299 0.000 1.212 347 L CA 0.912 55.907 54.840 0.257 0.000 0.893 347 L CB 0.504 42.760 42.059 0.328 0.000 1.138 347 L HN 0.093 nan 8.230 nan 0.000 0.491 348 Q N 3.768 123.693 119.800 0.208 0.000 2.227 348 Q HA 0.067 4.408 4.340 0.002 0.000 0.245 348 Q C 0.858 176.877 176.000 0.033 0.000 0.926 348 Q CA -0.189 55.724 55.803 0.184 0.000 0.895 348 Q CB 0.987 29.783 28.738 0.096 0.000 1.230 348 Q HN 0.758 nan 8.270 nan 0.000 0.450 349 H N 3.130 122.098 119.070 -0.170 0.000 2.387 349 H HA -0.110 4.447 4.556 0.002 0.000 0.299 349 H C 1.263 176.421 175.328 -0.283 0.000 1.090 349 H CA 1.968 57.612 56.048 -0.673 0.000 1.332 349 H CB 0.660 30.164 29.762 -0.429 0.000 1.386 349 H HN 0.559 nan 8.280 nan 0.000 0.516 350 K N 0.431 120.776 120.400 -0.092 0.000 2.288 350 K HA -0.075 4.246 4.320 0.002 0.000 0.201 350 K C 1.625 178.161 176.600 -0.106 0.000 1.048 350 K CA 1.408 57.636 56.287 -0.098 0.000 0.956 350 K CB 0.002 32.519 32.500 0.029 0.000 0.746 350 K HN 0.392 nan 8.250 nan 0.000 0.461 351 E N 0.511 120.665 120.200 -0.076 0.000 2.230 351 E HA -0.145 4.206 4.350 0.002 0.000 0.192 351 E C 1.749 178.284 176.600 -0.109 0.000 0.987 351 E CA 0.637 57.009 56.400 -0.047 0.000 0.841 351 E CB -0.223 29.485 29.700 0.014 0.000 0.783 351 E HN 0.428 nan 8.360 nan 0.000 0.481 352 Y N 1.702 121.801 120.300 -0.336 0.000 2.224 352 Y HA -0.184 4.367 4.550 0.002 0.000 0.289 352 Y C 1.766 177.441 175.900 -0.375 0.000 1.146 352 Y CA 1.259 59.106 58.100 -0.422 0.000 1.182 352 Y CB -0.212 37.816 38.460 -0.719 0.000 0.983 352 Y HN -0.083 nan 8.280 nan 0.000 0.524 353 L N -0.531 120.310 121.223 -0.637 0.000 2.042 353 L HA -0.281 4.060 4.340 0.002 0.000 0.210 353 L C 2.596 179.270 176.870 -0.327 0.000 1.076 353 L CA 1.488 55.977 54.840 -0.585 0.000 0.749 353 L CB -0.952 40.896 42.059 -0.351 0.000 0.893 353 L HN 0.380 nan 8.230 nan 0.000 0.432 354 C N -1.588 117.590 119.300 -0.203 0.000 2.457 354 C HA -0.068 4.393 4.460 0.002 0.000 0.278 354 C C 2.815 177.747 174.990 -0.097 0.000 1.309 354 C CA -0.000 58.957 59.018 -0.102 0.000 1.735 354 C CB -0.501 27.215 27.740 -0.040 0.000 1.992 354 C HN 0.330 nan 8.230 nan 0.000 0.493 355 V N 1.304 121.141 119.914 -0.128 0.000 2.343 355 V HA -0.240 3.881 4.120 0.002 0.000 0.247 355 V C 2.613 178.649 176.094 -0.098 0.000 1.051 355 V CA 2.170 64.423 62.300 -0.078 0.000 1.036 355 V CB -0.585 31.203 31.823 -0.058 0.000 0.654 355 V HN 0.589 nan 8.190 nan 0.000 0.451 356 K N 0.113 120.369 120.400 -0.239 0.000 2.026 356 K HA -0.165 4.156 4.320 0.002 0.000 0.208 356 K C 2.138 178.774 176.600 0.059 0.000 1.048 356 K CA 1.637 57.804 56.287 -0.200 0.000 0.929 356 K CB -0.363 31.837 32.500 -0.501 0.000 0.713 356 K HN 0.428 nan 8.250 nan 0.000 0.439 357 A N 0.793 123.667 122.820 0.091 0.000 1.969 357 A HA -0.123 4.198 4.320 0.002 0.000 0.218 357 A C 2.044 179.671 177.584 0.072 0.000 1.169 357 A CA 1.529 53.650 52.037 0.140 0.000 0.635 357 A CB -0.444 18.580 19.000 0.040 0.000 0.810 357 A HN 0.361 nan 8.150 nan 0.000 0.445 358 M N -0.897 118.726 119.600 0.039 0.000 2.229 358 M HA -0.022 4.459 4.480 0.002 0.000 0.264 358 M C 1.950 178.287 176.300 0.062 0.000 1.063 358 M CA 1.206 56.531 55.300 0.040 0.000 1.114 358 M CB -0.479 32.138 32.600 0.027 0.000 1.387 358 M HN 0.356 nan 8.290 nan 0.000 0.420 359 I N 0.219 120.832 120.570 0.071 0.000 2.179 359 I HA -0.285 3.886 4.170 0.002 0.000 0.242 359 I C 2.381 178.564 176.117 0.111 0.000 1.088 359 I CA 0.983 62.332 61.300 0.083 0.000 1.357 359 I CB -0.339 37.706 38.000 0.076 0.000 1.051 359 I HN 0.225 nan 8.210 nan 0.000 0.409 360 L N 0.323 121.641 121.223 0.159 0.000 2.127 360 L HA -0.177 4.164 4.340 0.002 0.000 0.211 360 L C 2.032 178.992 176.870 0.150 0.000 1.089 360 L CA 1.949 56.899 54.840 0.184 0.000 0.757 360 L CB -0.259 41.927 42.059 0.212 0.000 0.899 360 L HN 0.176 nan 8.230 nan 0.000 0.434 361 L N -1.387 119.905 121.223 0.114 0.000 2.513 361 L HA 0.130 4.471 4.340 0.002 0.000 0.222 361 L C 0.591 177.504 176.870 0.071 0.000 1.096 361 L CA -0.120 54.779 54.840 0.098 0.000 0.857 361 L CB -0.344 41.760 42.059 0.075 0.000 1.026 361 L HN 0.196 nan 8.230 nan 0.000 0.469 362 N N 1.754 120.492 118.700 0.063 0.000 2.508 362 N HA 0.226 4.967 4.740 0.002 0.000 0.253 362 N C -0.159 175.382 175.510 0.051 0.000 1.145 362 N CA 0.304 53.383 53.050 0.049 0.000 0.973 362 N CB 0.291 38.806 38.487 0.045 0.000 1.305 362 N HN 0.256 nan 8.380 nan 0.000 0.506 379 R N 0.933 121.433 120.500 0.000 0.000 2.075 379 R HA 0.333 4.674 4.340 0.002 0.000 0.230 379 R C 2.585 178.896 176.300 0.018 0.000 1.140 379 R CA 2.941 59.045 56.100 0.007 0.000 0.928 379 R CB -1.930 28.364 30.300 -0.010 0.000 0.834 379 R HN 1.158 nan 8.270 nan 0.000 0.429 380 K N 0.693 121.088 120.400 -0.009 0.000 2.365 380 K HA 0.276 4.597 4.320 0.002 0.000 0.199 380 K C 2.137 178.760 176.600 0.037 0.000 1.045 380 K CA 1.403 57.690 56.287 -0.001 0.000 0.962 380 K CB -0.633 31.839 32.500 -0.048 0.000 0.759 380 K HN 0.409 nan 8.250 nan 0.000 0.469 381 L N 0.413 121.645 121.223 0.015 0.000 2.044 381 L HA -0.002 4.339 4.340 0.002 0.000 0.205 381 L C 2.430 179.324 176.870 0.040 0.000 1.075 381 L CA 2.374 57.224 54.840 0.016 0.000 0.747 381 L CB -0.510 41.547 42.059 -0.003 0.000 0.903 381 L HN 0.337 nan 8.230 nan 0.000 0.435 382 T N -1.608 112.973 114.554 0.045 0.000 2.833 382 T HA -0.240 4.111 4.350 0.002 0.000 0.269 382 T C 1.738 176.467 174.700 0.048 0.000 1.054 382 T CA 1.776 63.901 62.100 0.041 0.000 1.135 382 T CB -0.411 68.480 68.868 0.039 0.000 0.869 382 T HN 0.533 nan 8.240 nan 0.000 0.466 383 H N 0.377 119.440 119.070 -0.012 0.000 2.326 383 H HA 0.147 4.704 4.556 0.001 0.000 0.301 383 H C 2.126 177.446 175.328 -0.013 0.000 1.081 383 H CA 1.188 57.227 56.048 -0.014 0.000 1.334 383 H CB -0.361 29.390 29.762 -0.019 0.000 1.385 383 H HN 0.189 nan 8.280 nan 0.000 0.504 384 L N -0.206 121.073 121.223 0.094 0.000 2.042 384 L HA -0.185 4.156 4.340 0.002 0.000 0.210 384 L C 2.397 179.265 176.870 -0.004 0.000 1.076 384 L CA 1.050 55.914 54.840 0.040 0.000 0.749 384 L CB -0.273 41.817 42.059 0.052 0.000 0.893 384 L HN 0.393 nan 8.230 nan 0.000 0.432 385 L N -0.432 120.792 121.223 0.001 0.000 2.056 385 L HA -0.268 4.073 4.340 0.002 0.000 0.207 385 L C 2.076 178.927 176.870 -0.032 0.000 1.078 385 L CA 1.803 56.640 54.840 -0.005 0.000 0.749 385 L CB -0.378 41.686 42.059 0.008 0.000 0.901 385 L HN 0.438 nan 8.230 nan 0.000 0.433 386 N N -0.409 118.253 118.700 -0.064 0.000 2.104 386 N HA -0.199 4.543 4.740 0.002 0.000 0.190 386 N C 1.866 177.313 175.510 -0.103 0.000 1.024 386 N CA 1.178 54.171 53.050 -0.095 0.000 0.853 386 N CB -0.149 38.246 38.487 -0.153 0.000 1.008 386 N HN 0.392 nan 8.380 nan 0.000 0.424 387 A N 0.717 123.459 122.820 -0.130 0.000 1.902 387 A HA -0.100 4.221 4.320 0.002 0.000 0.217 387 A C 2.383 179.930 177.584 -0.062 0.000 1.181 387 A CA 1.198 53.171 52.037 -0.107 0.000 0.623 387 A CB -0.702 18.240 19.000 -0.097 0.000 0.818 387 A HN 0.111 nan 8.150 nan 0.000 0.443 388 V N -0.413 119.475 119.914 -0.044 0.000 2.358 388 V HA -0.197 3.924 4.120 0.002 0.000 0.246 388 V C 2.724 178.812 176.094 -0.010 0.000 1.047 388 V CA 2.386 64.670 62.300 -0.027 0.000 1.035 388 V CB -1.205 30.605 31.823 -0.021 0.000 0.658 388 V HN 0.601 nan 8.190 nan 0.000 0.452 389 T N -0.316 114.231 114.554 -0.012 0.000 2.746 389 T HA -0.187 4.164 4.350 0.002 0.000 0.267 389 T C 1.641 176.350 174.700 0.015 0.000 1.039 389 T CA 1.662 63.763 62.100 0.002 0.000 1.142 389 T CB -0.365 68.501 68.868 -0.004 0.000 0.866 389 T HN 0.471 nan 8.240 nan 0.000 0.444 390 D N 1.287 121.687 120.400 -0.000 0.000 2.178 390 D HA 0.019 4.660 4.640 0.002 0.000 0.202 390 D C 2.306 178.645 176.300 0.065 0.000 0.974 390 D CA 1.034 55.047 54.000 0.022 0.000 0.841 390 D CB -0.320 40.471 40.800 -0.015 0.000 0.953 390 D HN 0.418 nan 8.370 nan 0.000 0.478 391 A N 0.760 123.601 122.820 0.034 0.000 1.930 391 A HA -0.101 4.220 4.320 0.002 0.000 0.217 391 A C 2.144 179.818 177.584 0.151 0.000 1.175 391 A CA 0.733 52.816 52.037 0.078 0.000 0.627 391 A CB -0.536 18.466 19.000 0.003 0.000 0.815 391 A HN 0.231 nan 8.150 nan 0.000 0.443 392 L N -0.117 121.156 121.223 0.083 0.000 2.056 392 L HA -0.077 4.264 4.340 0.002 0.000 0.207 392 L C 2.307 179.231 176.870 0.090 0.000 1.078 392 L CA 1.788 56.674 54.840 0.076 0.000 0.749 392 L CB -0.504 41.578 42.059 0.038 0.000 0.901 392 L HN 0.125 nan 8.230 nan 0.000 0.433 393 V N -1.055 118.914 119.914 0.091 0.000 2.332 393 V HA -0.309 3.812 4.120 0.002 0.000 0.248 393 V C 2.173 178.336 176.094 0.116 0.000 1.055 393 V CA 2.123 64.472 62.300 0.081 0.000 1.038 393 V CB -0.983 30.884 31.823 0.073 0.000 0.651 393 V HN 0.801 nan 8.190 nan 0.000 0.450 394 W N 0.425 121.718 121.300 -0.013 0.000 2.358 394 W HA -0.181 4.479 4.660 0.001 0.000 0.303 394 W C 2.223 178.738 176.519 -0.007 0.000 1.208 394 W CA 1.960 59.299 57.345 -0.010 0.000 1.274 394 W CB -0.294 29.158 29.460 -0.013 0.000 1.138 394 W HN 0.052 nan 8.180 nan 0.000 0.515 395 V N 1.306 121.278 119.914 0.097 0.000 2.407 395 V HA -0.316 3.805 4.120 0.002 0.000 0.248 395 V C 2.156 178.147 176.094 -0.172 0.000 1.055 395 V CA 2.087 64.316 62.300 -0.118 0.000 1.049 395 V CB -0.786 31.069 31.823 0.054 0.000 0.662 395 V HN 0.228 nan 8.190 nan 0.000 0.455 396 I N 0.314 120.837 120.570 -0.079 0.000 2.439 396 I HA -0.161 4.010 4.170 0.002 0.000 0.251 396 I C 2.619 178.664 176.117 -0.120 0.000 1.139 396 I CA 1.145 62.401 61.300 -0.073 0.000 1.438 396 I CB -0.517 37.470 38.000 -0.022 0.000 1.085 396 I HN 0.267 nan 8.210 nan 0.000 0.427 397 A N 1.021 123.747 122.820 -0.157 0.000 1.908 397 A HA -0.193 4.128 4.320 0.002 0.000 0.218 397 A C 2.104 179.550 177.584 -0.229 0.000 1.181 397 A CA 1.408 53.345 52.037 -0.167 0.000 0.627 397 A CB -0.351 18.558 19.000 -0.152 0.000 0.818 397 A HN 0.244 nan 8.150 nan 0.000 0.445 398 K N 1.117 121.288 120.400 -0.380 0.000 2.585 398 K HA -0.061 4.260 4.320 0.002 0.000 0.194 398 K C 1.719 178.195 176.600 -0.207 0.000 1.037 398 K CA 1.154 57.226 56.287 -0.358 0.000 0.964 398 K CB -0.471 31.692 32.500 -0.563 0.000 0.787 398 K HN 0.694 nan 8.250 nan 0.000 0.488 399 S N -0.556 115.053 115.700 -0.152 0.000 2.528 399 S HA 0.104 4.575 4.470 0.002 0.000 0.219 399 S C 1.564 176.123 174.600 -0.069 0.000 0.985 399 S CA 0.463 58.608 58.200 -0.091 0.000 0.914 399 S CB -0.025 63.137 63.200 -0.063 0.000 0.776 399 S HN 0.399 nan 8.310 nan 0.000 0.526 400 G N 2.093 110.847 108.800 -0.077 0.000 2.184 400 G HA2 -0.304 3.657 3.960 0.002 0.000 0.264 400 G HA3 -0.304 3.657 3.960 0.002 0.000 0.264 400 G C 0.236 175.112 174.900 -0.039 0.000 0.975 400 G CA 0.395 45.462 45.100 -0.056 0.000 0.642 400 G HN 0.952 nan 8.290 nan 0.000 0.536 401 I N -0.237 120.311 120.570 -0.036 0.000 3.378 401 I HA 0.605 4.777 4.170 0.002 0.000 0.284 401 I C 1.190 177.294 176.117 -0.023 0.000 1.157 401 I CA -0.183 61.103 61.300 -0.024 0.000 1.193 401 I CB 0.376 38.364 38.000 -0.020 0.000 1.461 401 I HN 0.438 nan 8.210 nan 0.000 0.674 402 S N 1.438 117.128 115.700 -0.016 0.000 2.596 402 S HA 0.055 4.526 4.470 0.002 0.000 0.260 402 S C 1.114 175.707 174.600 -0.013 0.000 1.336 402 S CA 0.101 58.293 58.200 -0.013 0.000 0.993 402 S CB 1.349 64.543 63.200 -0.009 0.000 0.923 402 S HN 0.749 nan 8.310 nan 0.000 0.567 403 S N 0.161 115.855 115.700 -0.010 0.000 2.370 403 S HA -0.170 4.301 4.470 0.002 0.000 0.226 403 S C 1.999 176.596 174.600 -0.005 0.000 1.033 403 S CA 1.546 59.742 58.200 -0.007 0.000 1.011 403 S CB -0.657 62.540 63.200 -0.004 0.000 0.852 403 S HN 0.793 nan 8.310 nan 0.000 0.457 404 Q N 0.715 120.512 119.800 -0.004 0.000 2.079 404 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 404 Q C 1.895 177.893 176.000 -0.004 0.000 0.974 404 Q CA 1.555 57.356 55.803 -0.003 0.000 0.840 404 Q CB -0.360 28.376 28.738 -0.003 0.000 0.898 404 Q HN 0.684 nan 8.270 nan 0.000 0.430 405 Q N -0.233 119.563 119.800 -0.006 0.000 2.291 405 Q HA -0.126 4.215 4.340 0.002 0.000 0.205 405 Q C 2.045 178.041 176.000 -0.006 0.000 0.970 405 Q CA 0.958 56.758 55.803 -0.006 0.000 0.876 405 Q CB 0.060 28.794 28.738 -0.007 0.000 0.935 405 Q HN 0.461 nan 8.270 nan 0.000 0.455 406 Q N -0.176 119.619 119.800 -0.008 0.000 2.096 406 Q HA -0.064 4.277 4.340 0.002 0.000 0.197 406 Q C 2.177 178.177 176.000 -0.001 0.000 0.964 406 Q CA 1.162 56.961 55.803 -0.008 0.000 0.838 406 Q CB 0.177 28.907 28.738 -0.013 0.000 0.906 406 Q HN 0.223 nan 8.270 nan 0.000 0.444 407 S N 0.076 115.777 115.700 0.000 0.000 2.348 407 S HA -0.141 4.330 4.470 0.002 0.000 0.221 407 S C 2.071 176.673 174.600 0.003 0.000 1.033 407 S CA 1.177 59.379 58.200 0.003 0.000 1.010 407 S CB -0.294 62.908 63.200 0.003 0.000 0.891 407 S HN 0.152 nan 8.310 nan 0.000 0.442 408 V N 1.859 121.773 119.914 0.001 0.000 2.324 408 V HA -0.230 3.891 4.120 0.002 0.000 0.250 408 V C 2.497 178.592 176.094 0.001 0.000 1.060 408 V CA 2.000 64.300 62.300 -0.000 0.000 1.042 408 V CB -0.613 31.208 31.823 -0.002 0.000 0.650 408 V HN 0.387 nan 8.190 nan 0.000 0.450 409 R N -0.717 119.786 120.500 0.004 0.000 2.092 409 R HA -0.154 4.187 4.340 0.002 0.000 0.231 409 R C 2.246 178.556 176.300 0.017 0.000 1.119 409 R CA 1.496 57.602 56.100 0.010 0.000 0.970 409 R CB -0.281 30.026 30.300 0.011 0.000 0.864 409 R HN 0.430 nan 8.270 nan 0.000 0.440 410 L N 0.712 121.944 121.223 0.015 0.000 1.994 410 L HA -0.082 4.259 4.340 0.002 0.000 0.208 410 L C 2.261 179.141 176.870 0.017 0.000 1.071 410 L CA 2.226 57.078 54.840 0.020 0.000 0.745 410 L CB -0.926 41.144 42.059 0.017 0.000 0.892 410 L HN 0.221 nan 8.230 nan 0.000 0.431 411 A N -0.479 122.347 122.820 0.009 0.000 1.908 411 A HA -0.242 4.079 4.320 0.002 0.000 0.218 411 A C 2.117 179.697 177.584 -0.006 0.000 1.181 411 A CA 2.012 54.051 52.037 0.004 0.000 0.627 411 A CB -0.813 18.187 19.000 0.001 0.000 0.818 411 A HN 0.672 nan 8.150 nan 0.000 0.445 412 N N -0.106 118.588 118.700 -0.010 0.000 2.188 412 N HA -0.068 4.673 4.740 0.002 0.000 0.184 412 N C 1.768 177.257 175.510 -0.035 0.000 1.018 412 N CA 1.358 54.388 53.050 -0.034 0.000 0.858 412 N CB -0.330 38.138 38.487 -0.032 0.000 0.989 412 N HN 0.488 nan 8.380 nan 0.000 0.426 413 L N 1.168 122.404 121.223 0.020 0.000 1.994 413 L HA -0.119 4.222 4.340 0.002 0.000 0.208 413 L C 2.400 179.307 176.870 0.061 0.000 1.071 413 L CA 0.935 55.824 54.840 0.082 0.000 0.745 413 L CB -0.573 41.555 42.059 0.114 0.000 0.892 413 L HN 0.092 nan 8.230 nan 0.000 0.431 414 L N -1.009 120.237 121.223 0.038 0.000 2.079 414 L HA -0.258 4.083 4.340 0.002 0.000 0.210 414 L C 2.619 179.494 176.870 0.008 0.000 1.081 414 L CA 1.370 56.230 54.840 0.034 0.000 0.752 414 L CB -0.439 41.636 42.059 0.028 0.000 0.896 414 L HN 0.361 nan 8.230 nan 0.000 0.433 415 M N -0.829 118.753 119.600 -0.029 0.000 2.394 415 M HA -0.155 4.326 4.480 0.002 0.000 0.264 415 M C 2.153 178.340 176.300 -0.189 0.000 1.073 415 M CA 1.299 56.565 55.300 -0.056 0.000 1.111 415 M CB -0.099 32.474 32.600 -0.045 0.000 1.401 415 M HN 0.287 nan 8.290 nan 0.000 0.448 416 L N -0.145 120.920 121.223 -0.264 0.000 2.156 416 L HA -0.145 4.196 4.340 0.002 0.000 0.208 416 L C 2.158 178.944 176.870 -0.139 0.000 1.095 416 L CA 0.802 55.352 54.840 -0.483 0.000 0.770 416 L CB -0.413 41.244 42.059 -0.670 0.000 0.914 416 L HN 0.353 nan 8.230 nan 0.000 0.439 417 L N -0.388 120.863 121.223 0.047 0.000 2.265 417 L HA -0.169 4.172 4.340 0.002 0.000 0.215 417 L C 2.744 179.688 176.870 0.123 0.000 1.117 417 L CA 1.345 56.263 54.840 0.130 0.000 0.782 417 L CB -0.556 41.569 42.059 0.111 0.000 0.914 417 L HN 0.389 nan 8.230 nan 0.000 0.441 418 S N -1.796 113.974 115.700 0.117 0.000 2.461 418 S HA -0.133 4.338 4.470 0.002 0.000 0.228 418 S C 1.770 176.532 174.600 0.270 0.000 1.005 418 S CA 0.383 58.681 58.200 0.164 0.000 0.942 418 S CB -0.323 62.960 63.200 0.139 0.000 0.776 418 S HN 0.429 nan 8.310 nan 0.000 0.514 419 H N 1.504 120.606 119.070 0.052 0.000 2.363 419 H HA 0.182 4.739 4.556 0.002 0.000 0.301 419 H C 2.299 177.699 175.328 0.119 0.000 1.074 419 H CA 1.004 57.095 56.048 0.072 0.000 1.354 419 H CB -0.970 28.804 29.762 0.020 0.000 1.397 419 H HN 0.283 nan 8.280 nan 0.000 0.516 420 V N 1.009 121.069 119.914 0.243 0.000 2.332 420 V HA -0.293 3.828 4.120 0.002 0.000 0.248 420 V C 2.618 178.789 176.094 0.128 0.000 1.055 420 V CA 2.118 64.529 62.300 0.184 0.000 1.038 420 V CB -0.510 31.423 31.823 0.182 0.000 0.651 420 V HN 0.288 nan 8.190 nan 0.000 0.450 421 R N -0.210 120.365 120.500 0.126 0.000 2.096 421 R HA -0.279 4.062 4.340 0.002 0.000 0.240 421 R C 2.393 178.739 176.300 0.077 0.000 1.139 421 R CA 2.521 58.671 56.100 0.083 0.000 0.952 421 R CB -0.600 29.753 30.300 0.089 0.000 0.854 421 R HN 0.733 nan 8.270 nan 0.000 0.436 422 H N 0.023 119.114 119.070 0.034 0.000 2.321 422 H HA -0.064 4.493 4.556 0.001 0.000 0.300 422 H C 1.850 177.185 175.328 0.013 0.000 1.087 422 H CA 2.469 58.523 56.048 0.010 0.000 1.319 422 H CB -0.196 29.559 29.762 -0.012 0.000 1.379 422 H HN 0.291 nan 8.280 nan 0.000 0.501 423 I N -0.541 119.987 120.570 -0.071 0.000 2.361 423 I HA -0.252 3.919 4.170 0.002 0.000 0.251 423 I C 2.705 178.767 176.117 -0.091 0.000 1.133 423 I CA 1.331 62.572 61.300 -0.099 0.000 1.413 423 I CB -0.470 37.553 38.000 0.037 0.000 1.073 423 I HN 0.322 nan 8.210 nan 0.000 0.424 424 S N 1.260 116.923 115.700 -0.061 0.000 2.368 424 S HA -0.179 4.292 4.470 0.002 0.000 0.225 424 S C 1.925 176.452 174.600 -0.121 0.000 1.030 424 S CA 1.639 59.785 58.200 -0.090 0.000 0.999 424 S CB -0.277 62.860 63.200 -0.106 0.000 0.844 424 S HN 0.404 nan 8.310 nan 0.000 0.459 425 N N 1.736 120.360 118.700 -0.127 0.000 2.043 425 N HA -0.053 4.688 4.740 0.002 0.000 0.193 425 N C 1.719 177.158 175.510 -0.119 0.000 1.037 425 N CA 1.232 54.212 53.050 -0.116 0.000 0.851 425 N CB -0.359 38.071 38.487 -0.094 0.000 1.027 425 N HN 0.444 nan 8.380 nan 0.000 0.422 426 K N 0.330 120.620 120.400 -0.184 0.000 2.097 426 K HA -0.003 4.318 4.320 0.002 0.000 0.206 426 K C 2.059 178.642 176.600 -0.027 0.000 1.049 426 K CA 1.000 57.211 56.287 -0.126 0.000 0.933 426 K CB -0.739 31.647 32.500 -0.189 0.000 0.717 426 K HN 0.265 nan 8.250 nan 0.000 0.442 427 G N 1.536 110.324 108.800 -0.019 0.000 2.422 427 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 427 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 427 G C 1.565 176.512 174.900 0.078 0.000 1.146 427 G CA 0.511 45.651 45.100 0.068 0.000 0.769 427 G HN 0.071 nan 8.290 nan 0.000 0.547 428 M N 1.361 120.961 119.600 0.001 0.000 2.067 428 M HA -0.061 4.420 4.480 0.002 0.000 0.260 428 M C 2.611 178.927 176.300 0.028 0.000 1.069 428 M CA 1.809 57.109 55.300 -0.001 0.000 1.117 428 M CB -1.427 31.139 32.600 -0.056 0.000 1.334 428 M HN 0.656 nan 8.290 nan 0.000 0.407 429 E N -0.666 119.547 120.200 0.021 0.000 2.118 429 E HA -0.282 4.069 4.350 0.002 0.000 0.195 429 E C 2.063 178.700 176.600 0.063 0.000 0.992 429 E CA 1.629 58.047 56.400 0.031 0.000 0.804 429 E CB -0.970 28.742 29.700 0.019 0.000 0.741 429 E HN 0.652 nan 8.360 nan 0.000 0.458 430 H N 0.776 119.835 119.070 -0.018 0.000 2.387 430 H HA -0.087 4.470 4.556 0.001 0.000 0.299 430 H C 2.167 177.492 175.328 -0.005 0.000 1.099 430 H CA 1.463 57.501 56.048 -0.017 0.000 1.315 430 H CB 0.118 29.866 29.762 -0.023 0.000 1.380 430 H HN 0.251 nan 8.280 nan 0.000 0.513 431 L N 0.280 121.459 121.223 -0.074 0.000 2.044 431 L HA -0.161 4.180 4.340 0.002 0.000 0.205 431 L C 2.849 179.673 176.870 -0.076 0.000 1.075 431 L CA 0.512 55.288 54.840 -0.106 0.000 0.747 431 L CB -0.283 41.788 42.059 0.020 0.000 0.903 431 L HN 0.291 nan 8.230 nan 0.000 0.435 432 L N -0.492 120.716 121.223 -0.024 0.000 1.955 432 L HA -0.298 4.043 4.340 0.002 0.000 0.213 432 L C 2.920 179.771 176.870 -0.031 0.000 1.072 432 L CA 2.083 56.917 54.840 -0.010 0.000 0.755 432 L CB -0.403 41.661 42.059 0.009 0.000 0.888 432 L HN 0.477 nan 8.230 nan 0.000 0.432 433 S N -0.633 115.047 115.700 -0.033 0.000 2.392 433 S HA -0.351 4.120 4.470 0.002 0.000 0.232 433 S C 1.918 176.480 174.600 -0.062 0.000 1.041 433 S CA 1.988 60.169 58.200 -0.032 0.000 1.026 433 S CB -0.591 62.604 63.200 -0.010 0.000 0.845 433 S HN 0.475 nan 8.310 nan 0.000 0.465 434 M N 2.025 121.552 119.600 -0.122 0.000 2.074 434 M HA 0.116 4.598 4.480 0.002 0.000 0.259 434 M C 1.369 177.617 176.300 -0.087 0.000 1.079 434 M CA 1.956 57.169 55.300 -0.144 0.000 1.119 434 M CB -0.644 31.792 32.600 -0.273 0.000 1.297 434 M HN 0.499 nan 8.290 nan 0.000 0.416 435 K N 0.000 120.355 120.400 -0.075 0.000 2.780 435 K HA 0.000 4.321 4.320 0.002 0.000 0.191 435 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 435 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 435 K HN 0.000 nan 8.250 nan 0.000 0.543