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 2g19_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPCMNKHGI CVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQKSDS SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKY 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.892 176.870 0.037 0.000 1.165 188 L CA 0.000 54.858 54.840 0.031 0.000 0.813 188 L CB 0.000 42.065 42.059 0.010 0.000 0.961 189 P HA 0.315 nan 4.420 nan 0.000 0.263 189 P C 0.795 178.118 177.300 0.038 0.000 1.195 189 P CA 0.870 63.979 63.100 0.016 0.000 0.762 189 P CB 1.014 32.706 31.700 -0.013 0.000 0.799 190 A N 3.434 126.301 122.820 0.080 0.000 1.927 190 A HA -0.228 4.093 4.320 0.001 0.000 0.220 190 A C 1.865 179.495 177.584 0.076 0.000 1.185 190 A CA 1.691 53.827 52.037 0.165 0.000 0.639 190 A CB -1.160 18.019 19.000 0.298 0.000 0.820 190 A HN 0.578 nan 8.150 nan 0.000 0.451 191 L N -0.381 120.722 121.223 -0.201 0.000 2.093 191 L HA -0.100 4.241 4.340 0.001 0.000 0.208 191 L C 2.278 179.072 176.870 -0.126 0.000 1.085 191 L CA 2.533 57.142 54.840 -0.386 0.000 0.755 191 L CB -0.461 41.242 42.059 -0.593 0.000 0.904 191 L HN 0.464 nan 8.230 nan 0.000 0.435 192 K N -0.986 119.375 120.400 -0.066 0.000 2.057 192 K HA -0.186 4.134 4.320 0.001 0.000 0.206 192 K C 2.128 178.747 176.600 0.032 0.000 1.050 192 K CA 1.548 57.826 56.287 -0.016 0.000 0.935 192 K CB -0.254 32.242 32.500 -0.007 0.000 0.715 192 K HN 0.293 nan 8.250 nan 0.000 0.439 193 L N 1.110 122.371 121.223 0.064 0.000 2.017 193 L HA -0.121 4.219 4.340 0.001 0.000 0.208 193 L C 2.166 179.103 176.870 0.112 0.000 1.073 193 L CA 2.143 57.057 54.840 0.123 0.000 0.745 193 L CB -0.800 41.361 42.059 0.169 0.000 0.894 193 L HN 0.213 nan 8.230 nan 0.000 0.432 194 A N -0.376 122.481 122.820 0.062 0.000 1.845 194 A HA -0.174 4.146 4.320 0.001 0.000 0.215 194 A C 2.256 179.835 177.584 -0.009 0.000 1.195 194 A CA 2.167 54.208 52.037 0.005 0.000 0.616 194 A CB -0.992 18.029 19.000 0.035 0.000 0.832 194 A HN 0.502 nan 8.150 nan 0.000 0.443 195 L N -1.124 120.099 121.223 -0.001 0.000 2.072 195 L HA -0.129 4.212 4.340 0.001 0.000 0.205 195 L C 2.424 179.304 176.870 0.017 0.000 1.079 195 L CA 1.497 56.335 54.840 -0.003 0.000 0.752 195 L CB -0.568 41.482 42.059 -0.014 0.000 0.906 195 L HN 0.466 nan 8.230 nan 0.000 0.436 196 E N -1.863 118.366 120.200 0.047 0.000 2.442 196 E HA -0.125 4.225 4.350 0.001 0.000 0.195 196 E C 1.059 177.759 176.600 0.166 0.000 1.030 196 E CA 0.573 57.020 56.400 0.078 0.000 0.869 196 E CB 0.436 30.175 29.700 0.066 0.000 0.857 196 E HN 0.419 nan 8.360 nan 0.000 0.505 197 Y N -0.763 119.530 120.300 -0.013 0.000 3.087 197 Y HA 0.186 4.737 4.550 0.001 0.000 0.227 197 Y C 1.548 177.429 175.900 -0.032 0.000 1.015 197 Y CA -0.137 57.958 58.100 -0.008 0.000 1.399 197 Y CB -0.069 38.398 38.460 0.011 0.000 1.483 197 Y HN -0.165 nan 8.280 nan 0.000 0.420 198 I N -0.247 120.226 120.570 -0.161 0.000 2.127 198 I HA -0.288 3.882 4.170 0.001 0.000 0.241 198 I C 2.097 178.025 176.117 -0.315 0.000 1.075 198 I CA 1.694 62.791 61.300 -0.338 0.000 1.334 198 I CB -0.638 37.164 38.000 -0.329 0.000 1.040 198 I HN 0.082 nan 8.210 nan 0.000 0.405 199 V N 1.799 121.595 119.914 -0.196 0.000 2.233 199 V HA -0.180 3.941 4.120 0.001 0.000 0.247 199 V C -0.178 175.844 176.094 -0.120 0.000 1.050 199 V CA 2.389 64.607 62.300 -0.137 0.000 1.010 199 V CB -2.158 29.622 31.823 -0.071 0.000 0.637 199 V HN 0.350 nan 8.190 nan 0.000 0.444 200 P HA -0.170 nan 4.420 nan 0.000 0.217 200 P C 1.986 179.196 177.300 -0.150 0.000 1.150 200 P CA 1.652 64.697 63.100 -0.092 0.000 0.832 200 P CB -0.254 31.420 31.700 -0.044 0.000 0.787 201 C N -0.760 118.401 119.300 -0.232 0.000 2.432 201 C HA -0.072 4.388 4.460 0.001 0.000 0.277 201 C C 2.808 177.675 174.990 -0.205 0.000 1.249 201 C CA 0.822 59.696 59.018 -0.239 0.000 1.725 201 C CB -1.692 25.747 27.740 -0.501 0.000 2.028 201 C HN 0.105 nan 8.230 nan 0.000 0.477 202 M N 0.996 120.435 119.600 -0.269 0.000 2.117 202 M HA -0.085 4.395 4.480 0.001 0.000 0.262 202 M C 1.790 178.038 176.300 -0.086 0.000 1.065 202 M CA 1.548 56.643 55.300 -0.343 0.000 1.114 202 M CB -1.590 30.698 32.600 -0.520 0.000 1.361 202 M HN 0.478 nan 8.290 nan 0.000 0.408 203 N N 0.234 118.947 118.700 0.022 0.000 2.309 203 N HA -0.137 4.603 4.740 0.001 0.000 0.182 203 N C 1.692 177.232 175.510 0.051 0.000 1.018 203 N CA 0.975 54.113 53.050 0.147 0.000 0.876 203 N CB -0.106 38.428 38.487 0.078 0.000 0.972 203 N HN 0.464 nan 8.380 nan 0.000 0.434 204 K N -0.308 120.025 120.400 -0.112 0.000 2.168 204 K HA 0.020 4.340 4.320 0.001 0.000 0.201 204 K C 1.105 177.518 176.600 -0.312 0.000 1.049 204 K CA 0.772 56.894 56.287 -0.276 0.000 0.974 204 K CB 0.244 32.438 32.500 -0.511 0.000 0.792 204 K HN 0.177 nan 8.250 nan 0.000 0.463 205 H N -1.846 117.232 119.070 0.013 0.000 2.885 205 H HA 0.240 4.797 4.556 0.001 0.000 0.260 205 H C 1.072 176.407 175.328 0.011 0.000 0.985 205 H CA 0.762 56.817 56.048 0.011 0.000 1.210 205 H CB 1.431 31.175 29.762 -0.030 0.000 1.466 205 H HN 0.472 nan 8.280 nan 0.000 0.493 206 G N 1.488 110.298 108.800 0.016 0.000 2.162 206 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 206 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 206 G C 0.153 174.849 174.900 -0.340 0.000 0.976 206 G CA 0.607 45.528 45.100 -0.298 0.000 0.655 206 G HN 0.363 nan 8.290 nan 0.000 0.533 207 I N -0.781 119.707 120.570 -0.137 0.000 2.722 207 I HA 0.589 4.759 4.170 0.001 0.000 0.295 207 I C -0.448 175.631 176.117 -0.063 0.000 1.161 207 I CA -1.038 60.228 61.300 -0.057 0.000 1.032 207 I CB 2.515 40.503 38.000 -0.020 0.000 1.244 207 I HN 0.200 nan 8.210 nan 0.000 0.421 208 C N 5.965 125.251 119.300 -0.023 0.000 2.642 208 C HA 0.711 5.171 4.460 0.001 0.000 0.344 208 C C -1.084 173.953 174.990 0.079 0.000 1.110 208 C CA -0.250 58.744 59.018 -0.041 0.000 1.298 208 C CB 0.963 28.613 27.740 -0.152 0.000 1.827 208 C HN 0.549 nan 8.230 nan 0.000 0.467 209 V N 6.473 126.458 119.914 0.118 0.000 2.417 209 V HA 0.560 4.680 4.120 0.001 0.000 0.291 209 V C -0.196 176.048 176.094 0.250 0.000 1.024 209 V CA -0.393 61.992 62.300 0.141 0.000 0.861 209 V CB 1.661 33.541 31.823 0.094 0.000 0.985 209 V HN 0.703 nan 8.190 nan 0.000 0.436 210 V N 4.405 124.422 119.914 0.173 0.000 2.378 210 V HA 0.429 4.550 4.120 0.001 0.000 0.288 210 V C -0.297 175.867 176.094 0.117 0.000 1.016 210 V CA -0.616 61.793 62.300 0.182 0.000 0.840 210 V CB 1.605 33.519 31.823 0.151 0.000 0.994 210 V HN 0.813 nan 8.190 nan 0.000 0.431 211 D N 3.071 123.532 120.400 0.101 0.000 2.294 211 D HA 0.239 4.880 4.640 0.001 0.000 0.250 211 D C 0.057 176.432 176.300 0.126 0.000 1.058 211 D CA -0.033 54.023 54.000 0.094 0.000 0.950 211 D CB 1.190 42.027 40.800 0.063 0.000 1.158 211 D HN 0.674 nan 8.370 nan 0.000 0.453 212 D N 1.094 121.568 120.400 0.123 0.000 2.697 212 D HA -0.251 4.389 4.640 0.001 0.000 0.235 212 D C 0.880 177.292 176.300 0.186 0.000 1.167 212 D CA 0.245 54.323 54.000 0.129 0.000 0.656 212 D CB -1.047 39.815 40.800 0.103 0.000 1.025 212 D HN 0.347 nan 8.370 nan 0.000 0.419 213 F N 0.483 120.472 119.950 0.066 0.000 2.075 213 F HA -0.091 4.437 4.527 0.001 0.000 0.297 213 F C 1.933 177.753 175.800 0.034 0.000 1.113 213 F CA 1.498 59.541 58.000 0.072 0.000 1.218 213 F CB -0.103 38.968 39.000 0.119 0.000 0.984 213 F HN 0.179 nan 8.300 nan 0.000 0.472 214 L N -0.864 120.248 121.223 -0.185 0.000 2.638 214 L HA 0.390 4.730 4.340 0.001 0.000 0.232 214 L C 0.767 177.566 176.870 -0.117 0.000 1.099 214 L CA 0.242 54.884 54.840 -0.331 0.000 0.883 214 L CB -0.410 41.433 42.059 -0.360 0.000 1.136 214 L HN 0.313 nan 8.230 nan 0.000 0.492 215 G N 0.360 109.153 108.800 -0.013 0.000 2.662 215 G HA2 -0.175 3.785 3.960 0.001 0.000 0.686 215 G HA3 -0.175 3.785 3.960 0.001 0.000 0.686 215 G C 0.176 175.159 174.900 0.139 0.000 1.271 215 G CA -0.611 44.521 45.100 0.053 0.000 0.816 215 G HN -0.142 nan 8.290 nan 0.000 0.608 216 K N 0.229 120.757 120.400 0.213 0.000 2.032 216 K HA -0.073 4.248 4.320 0.001 0.000 0.209 216 K C 2.331 179.092 176.600 0.268 0.000 1.048 216 K CA 1.961 58.450 56.287 0.337 0.000 0.927 216 K CB -0.353 32.269 32.500 0.204 0.000 0.712 216 K HN 0.606 nan 8.250 nan 0.000 0.441 217 E N 0.425 120.711 120.200 0.143 0.000 2.038 217 E HA -0.123 4.228 4.350 0.001 0.000 0.195 217 E C 2.106 178.768 176.600 0.102 0.000 1.000 217 E CA 1.513 57.974 56.400 0.101 0.000 0.803 217 E CB -0.390 29.342 29.700 0.054 0.000 0.750 217 E HN 0.301 nan 8.360 nan 0.000 0.448 218 T N 0.083 114.678 114.554 0.069 0.000 2.777 218 T HA -0.076 4.275 4.350 0.001 0.000 0.266 218 T C 1.810 176.559 174.700 0.081 0.000 1.040 218 T CA 1.279 63.398 62.100 0.033 0.000 1.141 218 T CB -0.504 68.337 68.868 -0.045 0.000 0.868 218 T HN 0.356 nan 8.240 nan 0.000 0.444 219 G N 0.890 109.770 108.800 0.133 0.000 2.440 219 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 219 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 219 G C 1.579 176.704 174.900 0.376 0.000 1.154 219 G CA 0.507 45.698 45.100 0.152 0.000 0.767 219 G HN 0.322 nan 8.290 nan 0.000 0.552 220 Q N 0.055 120.121 119.800 0.443 0.000 2.119 220 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 220 Q C 2.661 178.767 176.000 0.177 0.000 0.972 220 Q CA 1.248 57.237 55.803 0.311 0.000 0.847 220 Q CB -0.189 28.656 28.738 0.179 0.000 0.903 220 Q HN 0.644 nan 8.270 nan 0.000 0.433 221 Q N -0.308 119.570 119.800 0.130 0.000 2.119 221 Q HA -0.084 4.256 4.340 0.001 0.000 0.201 221 Q C 2.178 178.218 176.000 0.067 0.000 0.972 221 Q CA 1.014 56.862 55.803 0.075 0.000 0.847 221 Q CB 0.016 28.781 28.738 0.046 0.000 0.903 221 Q HN 0.384 nan 8.270 nan 0.000 0.433 222 I N 0.124 120.746 120.570 0.087 0.000 2.252 222 I HA -0.189 3.981 4.170 0.001 0.000 0.245 222 I C 2.303 178.464 176.117 0.074 0.000 1.102 222 I CA 1.080 62.425 61.300 0.074 0.000 1.385 222 I CB -0.536 37.533 38.000 0.115 0.000 1.064 222 I HN 0.278 nan 8.210 nan 0.000 0.414 223 G N 0.463 109.338 108.800 0.126 0.000 2.440 223 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 223 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 223 G C 1.268 176.180 174.900 0.020 0.000 1.154 223 G CA 0.939 46.091 45.100 0.086 0.000 0.767 223 G HN 0.283 nan 8.290 nan 0.000 0.552 224 D N 0.634 121.063 120.400 0.049 0.000 2.144 224 D HA -0.058 4.583 4.640 0.001 0.000 0.199 224 D C 2.456 178.764 176.300 0.014 0.000 0.984 224 D CA 0.859 54.878 54.000 0.031 0.000 0.834 224 D CB -0.190 40.633 40.800 0.039 0.000 0.955 224 D HN 0.476 nan 8.370 nan 0.000 0.465 225 E N 0.249 120.455 120.200 0.010 0.000 2.072 225 E HA -0.092 4.259 4.350 0.001 0.000 0.191 225 E C 2.302 178.896 176.600 -0.010 0.000 0.985 225 E CA 0.516 56.918 56.400 0.002 0.000 0.801 225 E CB 0.152 29.851 29.700 -0.002 0.000 0.750 225 E HN 0.091 nan 8.360 nan 0.000 0.452 226 V N 1.213 121.097 119.914 -0.050 0.000 2.358 226 V HA -0.231 3.890 4.120 0.001 0.000 0.246 226 V C 2.274 178.327 176.094 -0.068 0.000 1.047 226 V CA 1.626 63.873 62.300 -0.089 0.000 1.035 226 V CB -0.437 31.234 31.823 -0.254 0.000 0.658 226 V HN 0.171 nan 8.190 nan 0.000 0.452 227 R N -0.060 120.366 120.500 -0.124 0.000 2.096 227 R HA -0.121 4.219 4.340 0.001 0.000 0.235 227 R C 2.401 178.768 176.300 0.112 0.000 1.127 227 R CA 1.436 57.542 56.100 0.011 0.000 0.968 227 R CB -0.511 29.803 30.300 0.025 0.000 0.861 227 R HN 0.545 nan 8.270 nan 0.000 0.440 228 A N 0.941 123.805 122.820 0.073 0.000 1.930 228 A HA -0.114 4.206 4.320 0.001 0.000 0.217 228 A C 2.113 179.769 177.584 0.120 0.000 1.175 228 A CA 1.031 53.115 52.037 0.079 0.000 0.627 228 A CB -0.422 18.605 19.000 0.046 0.000 0.815 228 A HN 0.186 nan 8.150 nan 0.000 0.443 229 L N -1.701 119.604 121.223 0.136 0.000 2.046 229 L HA -0.220 4.120 4.340 0.001 0.000 0.208 229 L C 2.603 179.695 176.870 0.370 0.000 1.077 229 L CA 1.845 56.774 54.840 0.149 0.000 0.747 229 L CB -0.661 41.405 42.059 0.012 0.000 0.896 229 L HN 0.650 nan 8.230 nan 0.000 0.432 230 H N -0.155 119.155 119.070 0.400 0.000 2.326 230 H HA -0.181 4.376 4.556 0.001 0.000 0.301 230 H C 1.647 177.101 175.328 0.210 0.000 1.081 230 H CA 1.352 57.637 56.048 0.396 0.000 1.334 230 H CB 0.371 30.268 29.762 0.225 0.000 1.385 230 H HN 0.271 nan 8.280 nan 0.000 0.504 231 D N -0.295 120.233 120.400 0.213 0.000 2.264 231 D HA -0.101 4.539 4.640 0.001 0.000 0.208 231 D C 1.686 178.044 176.300 0.097 0.000 0.966 231 D CA 1.492 55.536 54.000 0.074 0.000 0.864 231 D CB -0.217 40.607 40.800 0.040 0.000 0.933 231 D HN 0.534 nan 8.370 nan 0.000 0.499 232 T N -3.443 111.189 114.554 0.131 0.000 3.186 232 T HA 0.399 4.750 4.350 0.001 0.000 0.257 232 T C 1.418 176.186 174.700 0.114 0.000 1.029 232 T CA 0.176 62.334 62.100 0.098 0.000 0.916 232 T CB 0.335 69.247 68.868 0.073 0.000 1.041 232 T HN 0.138 nan 8.240 nan 0.000 0.562 233 G N 2.238 111.141 108.800 0.171 0.000 2.221 233 G HA2 -0.263 3.697 3.960 0.001 0.000 0.265 233 G HA3 -0.263 3.697 3.960 0.001 0.000 0.265 233 G C 0.855 175.847 174.900 0.153 0.000 1.041 233 G CA 0.241 45.446 45.100 0.175 0.000 0.807 233 G HN 0.459 nan 8.290 nan 0.000 0.502 234 K N -1.075 119.416 120.400 0.151 0.000 2.418 234 K HA 0.219 4.540 4.320 0.001 0.000 0.195 234 K C 0.873 177.455 176.600 -0.029 0.000 1.035 234 K CA 0.169 56.472 56.287 0.027 0.000 1.003 234 K CB 0.121 32.584 32.500 -0.062 0.000 0.793 234 K HN 0.469 nan 8.250 nan 0.000 0.494 235 F N 1.563 121.527 119.950 0.022 0.000 2.371 235 F HA 0.045 4.572 4.527 0.000 0.000 0.329 235 F C 1.610 177.403 175.800 -0.012 0.000 1.107 235 F CA -0.551 57.432 58.000 -0.029 0.000 1.137 235 F CB 0.558 39.495 39.000 -0.106 0.000 1.214 235 F HN -0.118 nan 8.300 nan 0.000 0.536 236 T N -1.989 112.673 114.554 0.181 0.000 2.726 236 T HA 0.064 4.414 4.350 0.001 0.000 0.294 236 T C 0.599 175.353 174.700 0.090 0.000 1.013 236 T CA -0.671 61.492 62.100 0.106 0.000 0.996 236 T CB 0.577 69.488 68.868 0.072 0.000 1.016 236 T HN 0.475 nan 8.240 nan 0.000 0.529 237 D N 0.479 120.912 120.400 0.056 0.000 2.312 237 D HA 0.279 4.919 4.640 0.001 0.000 0.211 237 D C 1.116 177.416 176.300 -0.000 0.000 0.964 237 D CA 1.482 55.503 54.000 0.035 0.000 0.877 237 D CB -0.501 40.318 40.800 0.032 0.000 0.924 237 D HN 1.101 nan 8.370 nan 0.000 0.515 238 G N 0.506 109.299 108.800 -0.011 0.000 2.592 238 G HA2 -0.142 3.818 3.960 0.001 0.000 0.685 238 G HA3 -0.142 3.818 3.960 0.001 0.000 0.685 238 G C -0.724 174.152 174.900 -0.039 0.000 1.278 238 G CA -0.879 44.191 45.100 -0.050 0.000 0.822 238 G HN 0.137 nan 8.290 nan 0.000 0.652 239 Q N -0.188 119.578 119.800 -0.057 0.000 2.286 239 Q HA 0.301 4.641 4.340 0.001 0.000 0.290 239 Q C 0.468 176.438 176.000 -0.050 0.000 1.049 239 Q CA -0.545 55.229 55.803 -0.049 0.000 0.923 239 Q CB 0.575 29.271 28.738 -0.071 0.000 1.183 239 Q HN 0.899 nan 8.270 nan 0.000 0.383 240 L N 5.721 126.921 121.223 -0.037 0.000 2.433 240 L HA 0.003 4.343 4.340 0.001 0.000 0.275 240 L C 0.136 176.977 176.870 -0.048 0.000 1.128 240 L CA 0.567 55.388 54.840 -0.033 0.000 0.875 240 L CB 0.914 42.960 42.059 -0.021 0.000 1.171 240 L HN 0.732 nan 8.230 nan 0.000 0.463 241 V N 2.529 122.416 119.914 -0.045 0.000 2.492 241 V HA 0.127 4.247 4.120 0.001 0.000 0.241 241 V C 0.828 176.900 176.094 -0.037 0.000 1.041 241 V CA 1.133 63.402 62.300 -0.051 0.000 1.057 241 V CB -0.110 31.687 31.823 -0.043 0.000 0.711 241 V HN 0.901 nan 8.190 nan 0.000 0.468 242 S N -0.688 114.997 115.700 -0.024 0.000 2.647 242 S HA 0.448 4.918 4.470 0.001 0.000 0.300 242 S C 0.033 174.625 174.600 -0.012 0.000 1.129 242 S CA -0.504 57.686 58.200 -0.017 0.000 1.029 242 S CB 2.177 65.371 63.200 -0.011 0.000 1.007 242 S HN 0.328 nan 8.310 nan 0.000 0.484 243 Q N 1.842 121.635 119.800 -0.011 0.000 2.394 243 Q HA 0.129 4.469 4.340 0.001 0.000 0.218 243 Q C 1.581 177.578 176.000 -0.005 0.000 0.907 243 Q CA 0.314 56.112 55.803 -0.008 0.000 0.919 243 Q CB -0.110 28.623 28.738 -0.008 0.000 1.051 243 Q HN 0.669 nan 8.270 nan 0.000 0.538 244 K N 0.934 121.331 120.400 -0.005 0.000 2.259 244 K HA -0.131 4.189 4.320 0.001 0.000 0.206 244 K C 0.613 177.212 176.600 -0.001 0.000 1.044 244 K CA 1.395 57.681 56.287 -0.003 0.000 0.931 244 K CB -0.278 32.220 32.500 -0.003 0.000 0.726 244 K HN 0.153 nan 8.250 nan 0.000 0.467 245 S N -0.266 115.434 115.700 -0.001 0.000 2.536 245 S HA 0.017 4.487 4.470 0.001 0.000 0.248 245 S C -0.023 174.578 174.600 0.001 0.000 1.287 245 S CA 0.071 58.271 58.200 0.001 0.000 0.978 245 S CB 0.167 63.367 63.200 0.001 0.000 0.992 245 S HN 0.389 nan 8.310 nan 0.000 0.539 246 D N -0.938 119.464 120.400 0.002 0.000 2.358 246 D HA 0.460 5.100 4.640 0.001 0.000 0.253 246 D C 0.316 176.618 176.300 0.004 0.000 1.288 246 D CA 0.432 54.434 54.000 0.003 0.000 0.950 246 D CB 0.614 41.416 40.800 0.003 0.000 1.197 246 D HN 0.363 nan 8.370 nan 0.000 0.550 247 S N 2.403 118.105 115.700 0.004 0.000 4.159 247 S HA -0.381 4.089 4.470 0.001 0.000 0.538 247 S C 1.779 176.383 174.600 0.006 0.000 1.709 247 S CA 2.329 60.532 58.200 0.005 0.000 4.084 247 S CB -1.455 61.749 63.200 0.006 0.000 1.097 247 S HN 0.471 nan 8.310 nan 0.000 0.454 248 S N 1.460 117.164 115.700 0.006 0.000 2.419 248 S HA -0.031 4.439 4.470 0.001 0.000 0.235 248 S C 1.509 176.113 174.600 0.007 0.000 1.019 248 S CA 1.485 59.690 58.200 0.007 0.000 0.982 248 S CB -0.320 62.884 63.200 0.007 0.000 0.789 248 S HN 0.676 nan 8.310 nan 0.000 0.490 249 K N 0.801 121.204 120.400 0.005 0.000 2.426 249 K HA 0.100 4.420 4.320 0.001 0.000 0.193 249 K C -0.387 176.216 176.600 0.004 0.000 1.028 249 K CA 0.027 56.317 56.287 0.005 0.000 1.047 249 K CB 0.073 32.575 32.500 0.005 0.000 0.821 249 K HN 0.255 nan 8.250 nan 0.000 0.513 250 D N 1.262 121.664 120.400 0.003 0.000 2.449 250 D HA -0.006 4.634 4.640 0.001 0.000 0.236 250 D C -0.059 176.240 176.300 -0.001 0.000 1.149 250 D CA 0.572 54.572 54.000 0.000 0.000 0.878 250 D CB 0.687 41.487 40.800 -0.000 0.000 1.198 250 D HN -0.097 nan 8.370 nan 0.000 0.446 251 I N 2.312 122.879 120.570 -0.005 0.000 2.378 251 I HA 0.290 4.461 4.170 0.001 0.000 0.291 251 I C 0.564 176.672 176.117 -0.015 0.000 0.992 251 I CA -0.463 60.834 61.300 -0.007 0.000 1.154 251 I CB 1.202 39.199 38.000 -0.006 0.000 1.315 251 I HN 0.100 nan 8.210 nan 0.000 0.448 252 R N 2.708 123.198 120.500 -0.017 0.000 2.778 252 R HA 0.732 5.072 4.340 0.001 0.000 0.277 252 R C 0.396 176.671 176.300 -0.042 0.000 0.977 252 R CA -0.581 55.501 56.100 -0.029 0.000 0.950 252 R CB 2.499 32.785 30.300 -0.023 0.000 1.165 252 R HN 0.819 nan 8.270 nan 0.000 0.474 253 G N 0.341 109.103 108.800 -0.064 0.000 3.434 253 G HA2 0.026 3.986 3.960 0.001 0.000 0.197 253 G HA3 0.026 3.986 3.960 0.001 0.000 0.197 253 G C -0.700 174.089 174.900 -0.185 0.000 1.559 253 G CA -0.415 44.633 45.100 -0.085 0.000 0.852 253 G HN 0.744 nan 8.290 nan 0.000 0.682 254 D N 1.034 121.238 120.400 -0.327 0.000 2.525 254 D HA 0.077 4.718 4.640 0.001 0.000 0.235 254 D C -0.556 175.568 176.300 -0.295 0.000 1.137 254 D CA 0.627 54.275 54.000 -0.587 0.000 0.868 254 D CB 0.990 41.287 40.800 -0.838 0.000 1.180 254 D HN 0.162 nan 8.370 nan 0.000 0.465 255 K N 2.090 122.322 120.400 -0.280 0.000 2.207 255 K HA 0.607 4.928 4.320 0.001 0.000 0.255 255 K C 0.027 176.677 176.600 0.083 0.000 0.941 255 K CA -0.876 55.352 56.287 -0.099 0.000 0.825 255 K CB 2.038 34.421 32.500 -0.195 0.000 1.119 255 K HN 0.556 nan 8.250 nan 0.000 0.430 256 I N -2.321 118.340 120.570 0.152 0.000 3.042 256 I HA 0.667 4.837 4.170 0.001 0.000 0.310 256 I C -0.879 175.157 176.117 -0.136 0.000 1.117 256 I CA -0.711 60.616 61.300 0.045 0.000 1.003 256 I CB 2.618 40.498 38.000 -0.201 0.000 1.228 256 I HN 0.469 nan 8.210 nan 0.000 0.443 257 T N 2.118 116.416 114.554 -0.427 0.000 3.041 257 T HA 0.444 4.795 4.350 0.001 0.000 0.321 257 T C -2.261 172.197 174.700 -0.403 0.000 1.184 257 T CA -0.244 61.586 62.100 -0.451 0.000 1.050 257 T CB 0.788 69.215 68.868 -0.736 0.000 1.159 257 T HN 0.607 nan 8.240 nan 0.000 0.469 258 W N 5.200 126.431 121.300 -0.114 0.000 2.338 258 W HA 0.659 5.320 4.660 0.001 0.000 0.307 258 W C -0.082 176.386 176.519 -0.085 0.000 1.167 258 W CA -0.878 56.427 57.345 -0.067 0.000 1.208 258 W CB 0.838 30.282 29.460 -0.026 0.000 1.228 258 W HN 0.338 nan 8.180 nan 0.000 0.499 259 I N 3.599 124.261 120.570 0.153 0.000 2.436 259 I HA 0.051 4.222 4.170 0.001 0.000 0.289 259 I C 1.009 177.172 176.117 0.076 0.000 1.010 259 I CA -0.866 60.469 61.300 0.058 0.000 1.098 259 I CB 1.781 39.768 38.000 -0.023 0.000 1.266 259 I HN 0.588 nan 8.210 nan 0.000 0.434 260 E N 4.325 124.555 120.200 0.050 0.000 2.170 260 E HA -0.002 4.348 4.350 0.001 0.000 0.191 260 E C 1.384 177.994 176.600 0.016 0.000 0.981 260 E CA 1.194 57.616 56.400 0.036 0.000 0.830 260 E CB 0.571 30.284 29.700 0.022 0.000 0.775 260 E HN 0.976 nan 8.360 nan 0.000 0.470 261 G N 1.023 109.826 108.800 0.005 0.000 2.201 261 G HA2 -0.233 3.727 3.960 0.001 0.000 0.212 261 G HA3 -0.233 3.727 3.960 0.001 0.000 0.212 261 G C 1.104 176.000 174.900 -0.007 0.000 0.994 261 G CA 0.377 45.473 45.100 -0.006 0.000 0.644 261 G HN 0.305 nan 8.290 nan 0.000 0.508 262 K N 0.304 120.702 120.400 -0.003 0.000 2.374 262 K HA 0.267 4.587 4.320 0.001 0.000 0.202 262 K C 0.337 176.935 176.600 -0.004 0.000 1.040 262 K CA -0.129 56.156 56.287 -0.004 0.000 1.085 262 K CB 0.614 33.113 32.500 -0.002 0.000 0.873 262 K HN 0.423 nan 8.250 nan 0.000 0.539 263 E N 2.026 122.223 120.200 -0.004 0.000 2.415 263 E HA 0.034 4.384 4.350 0.001 0.000 0.262 263 E C -2.555 174.042 176.600 -0.005 0.000 1.038 263 E CA -1.696 54.702 56.400 -0.004 0.000 0.921 263 E CB -0.001 29.696 29.700 -0.005 0.000 0.950 263 E HN -0.107 nan 8.360 nan 0.000 0.438 264 P HA 0.048 nan 4.420 nan 0.000 0.264 264 P C 0.474 177.773 177.300 -0.001 0.000 1.193 264 P CA 1.002 64.101 63.100 -0.001 0.000 0.763 264 P CB 0.667 32.368 31.700 0.002 0.000 0.810 265 G N 1.972 110.771 108.800 -0.001 0.000 2.176 265 G HA2 -0.284 3.676 3.960 0.001 0.000 0.253 265 G HA3 -0.284 3.676 3.960 0.001 0.000 0.253 265 G C 0.577 175.474 174.900 -0.006 0.000 0.979 265 G CA 0.136 45.236 45.100 -0.000 0.000 0.641 265 G HN 0.583 nan 8.290 nan 0.000 0.530 266 C N 0.371 119.664 119.300 -0.010 0.000 3.386 266 C HA 0.370 4.830 4.460 0.001 0.000 0.279 266 C C 1.868 176.847 174.990 -0.018 0.000 1.508 266 C CA 0.222 59.230 59.018 -0.018 0.000 1.801 266 C CB -0.221 27.506 27.740 -0.022 0.000 2.798 266 C HN 0.632 nan 8.230 nan 0.000 0.605 267 E N 1.263 121.454 120.200 -0.015 0.000 2.204 267 E HA -0.129 4.221 4.350 0.001 0.000 0.194 267 E C 1.620 178.205 176.600 -0.025 0.000 0.989 267 E CA 1.362 57.752 56.400 -0.017 0.000 0.824 267 E CB -0.027 29.665 29.700 -0.013 0.000 0.756 267 E HN 0.606 nan 8.360 nan 0.000 0.477 268 T N 1.031 115.569 114.554 -0.026 0.000 2.985 268 T HA 0.022 4.372 4.350 0.001 0.000 0.266 268 T C 1.947 176.613 174.700 -0.056 0.000 1.076 268 T CA 0.405 62.483 62.100 -0.037 0.000 1.135 268 T CB 0.017 68.871 68.868 -0.023 0.000 0.890 268 T HN 0.098 nan 8.240 nan 0.000 0.480 269 I N 1.475 122.018 120.570 -0.045 0.000 2.315 269 I HA -0.053 4.117 4.170 0.001 0.000 0.248 269 I C 2.851 178.933 176.117 -0.058 0.000 1.117 269 I CA 1.081 62.347 61.300 -0.056 0.000 1.404 269 I CB -0.548 37.426 38.000 -0.043 0.000 1.071 269 I HN 0.303 nan 8.210 nan 0.000 0.419 270 G N 0.964 109.739 108.800 -0.041 0.000 2.422 270 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 270 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 270 G C 1.642 176.519 174.900 -0.039 0.000 1.146 270 G CA 0.475 45.556 45.100 -0.032 0.000 0.769 270 G HN 0.251 nan 8.290 nan 0.000 0.547 271 L N 0.296 121.488 121.223 -0.051 0.000 2.083 271 L HA 0.078 4.418 4.340 0.001 0.000 0.209 271 L C 2.510 179.328 176.870 -0.087 0.000 1.083 271 L CA 1.554 56.356 54.840 -0.063 0.000 0.752 271 L CB -0.487 41.529 42.059 -0.072 0.000 0.899 271 L HN 0.222 nan 8.230 nan 0.000 0.433 272 L N -0.837 120.313 121.223 -0.122 0.000 2.046 272 L HA -0.192 4.149 4.340 0.001 0.000 0.208 272 L C 2.308 179.138 176.870 -0.067 0.000 1.077 272 L CA 1.980 56.721 54.840 -0.166 0.000 0.747 272 L CB -0.465 41.424 42.059 -0.285 0.000 0.896 272 L HN 0.308 nan 8.230 nan 0.000 0.432 273 M N -0.977 118.592 119.600 -0.053 0.000 2.117 273 M HA -0.194 4.286 4.480 0.001 0.000 0.262 273 M C 2.247 178.569 176.300 0.036 0.000 1.065 273 M CA 1.988 57.281 55.300 -0.011 0.000 1.114 273 M CB -0.451 32.138 32.600 -0.019 0.000 1.361 273 M HN 0.261 nan 8.290 nan 0.000 0.408 274 S N 0.051 115.761 115.700 0.016 0.000 2.399 274 S HA -0.097 4.373 4.470 0.001 0.000 0.231 274 S C 2.039 176.667 174.600 0.047 0.000 1.022 274 S CA 1.496 59.712 58.200 0.027 0.000 0.983 274 S CB -0.239 62.963 63.200 0.003 0.000 0.803 274 S HN 0.418 nan 8.310 nan 0.000 0.480 275 S N 1.539 117.270 115.700 0.051 0.000 2.387 275 S HA 0.073 4.543 4.470 0.001 0.000 0.226 275 S C 1.860 176.608 174.600 0.247 0.000 1.026 275 S CA 0.939 59.209 58.200 0.116 0.000 0.972 275 S CB -0.274 62.946 63.200 0.033 0.000 0.814 275 S HN 0.444 nan 8.310 nan 0.000 0.477 276 M N 1.297 121.026 119.600 0.214 0.000 2.132 276 M HA -0.100 4.380 4.480 0.001 0.000 0.263 276 M C 1.585 177.993 176.300 0.180 0.000 1.065 276 M CA 1.188 56.614 55.300 0.210 0.000 1.122 276 M CB -0.562 32.144 32.600 0.176 0.000 1.365 276 M HN 0.089 nan 8.290 nan 0.000 0.411 277 D N 0.762 121.270 120.400 0.180 0.000 2.123 277 D HA -0.157 4.484 4.640 0.001 0.000 0.196 277 D C 1.584 177.878 176.300 -0.009 0.000 0.992 277 D CA 1.227 55.307 54.000 0.134 0.000 0.833 277 D CB -0.440 40.439 40.800 0.131 0.000 0.954 277 D HN 0.285 nan 8.370 nan 0.000 0.455 278 D N 0.121 120.516 120.400 -0.009 0.000 2.117 278 D HA -0.095 4.545 4.640 0.001 0.000 0.197 278 D C 2.363 178.560 176.300 -0.172 0.000 0.987 278 D CA 0.420 54.346 54.000 -0.124 0.000 0.829 278 D CB -0.317 40.472 40.800 -0.018 0.000 0.961 278 D HN 0.236 nan 8.370 nan 0.000 0.460 279 L N 0.468 121.700 121.223 0.015 0.000 2.017 279 L HA -0.152 4.189 4.340 0.001 0.000 0.208 279 L C 2.429 179.225 176.870 -0.124 0.000 1.073 279 L CA 0.573 55.434 54.840 0.035 0.000 0.745 279 L CB -0.266 41.848 42.059 0.092 0.000 0.894 279 L HN 0.057 nan 8.230 nan 0.000 0.432 280 I N -0.132 120.305 120.570 -0.222 0.000 2.226 280 I HA -0.259 3.911 4.170 0.001 0.000 0.245 280 I C 2.734 178.722 176.117 -0.214 0.000 1.100 280 I CA 1.467 62.561 61.300 -0.344 0.000 1.374 280 I CB -1.015 36.598 38.000 -0.646 0.000 1.057 280 I HN 0.318 nan 8.210 nan 0.000 0.413 281 R N -0.012 120.367 120.500 -0.201 0.000 2.091 281 R HA -0.195 4.145 4.340 0.001 0.000 0.238 281 R C 2.110 178.337 176.300 -0.122 0.000 1.136 281 R CA 1.540 57.534 56.100 -0.177 0.000 0.959 281 R CB -0.627 29.519 30.300 -0.256 0.000 0.856 281 R HN 0.553 nan 8.270 nan 0.000 0.437 282 H N -1.548 117.496 119.070 -0.043 0.000 2.546 282 H HA -0.021 4.536 4.556 0.001 0.000 0.277 282 H C 1.713 177.009 175.328 -0.055 0.000 1.004 282 H CA 0.479 56.506 56.048 -0.036 0.000 1.231 282 H CB 0.186 29.933 29.762 -0.024 0.000 1.382 282 H HN 0.203 nan 8.280 nan 0.000 0.580 283 C N 0.013 119.318 119.300 0.008 0.000 2.674 283 C HA 0.073 4.533 4.460 0.001 0.000 0.276 283 C C 0.920 175.896 174.990 -0.023 0.000 1.300 283 C CA -0.701 58.290 59.018 -0.044 0.000 1.732 283 C CB -0.577 27.073 27.740 -0.149 0.000 2.076 283 C HN 0.475 nan 8.230 nan 0.000 0.548 284 N N 0.946 119.633 118.700 -0.022 0.000 2.359 284 N HA 0.234 4.975 4.740 0.001 0.000 0.261 284 N C 1.175 176.699 175.510 0.023 0.000 1.267 284 N CA 1.672 54.725 53.050 0.004 0.000 0.864 284 N CB 0.394 38.882 38.487 0.002 0.000 1.063 284 N HN 0.671 nan 8.380 nan 0.000 0.474 285 G N 2.511 111.334 108.800 0.038 0.000 2.195 285 G HA2 -0.267 3.693 3.960 0.001 0.000 0.246 285 G HA3 -0.267 3.693 3.960 0.001 0.000 0.246 285 G C 0.768 175.685 174.900 0.028 0.000 0.984 285 G CA 0.367 45.486 45.100 0.032 0.000 0.633 285 G HN 0.615 nan 8.290 nan 0.000 0.525 286 K N -0.610 119.810 120.400 0.033 0.000 2.438 286 K HA 0.396 4.716 4.320 0.001 0.000 0.206 286 K C 0.543 177.183 176.600 0.067 0.000 1.081 286 K CA -0.241 56.065 56.287 0.030 0.000 1.053 286 K CB 0.817 33.323 32.500 0.011 0.000 0.908 286 K HN 0.309 nan 8.250 nan 0.000 0.556 287 L N 1.987 123.283 121.223 0.122 0.000 2.315 287 L HA 0.236 4.576 4.340 0.001 0.000 0.278 287 L C 0.851 177.888 176.870 0.277 0.000 1.088 287 L CA -0.200 54.816 54.840 0.293 0.000 0.899 287 L CB 0.316 42.579 42.059 0.340 0.000 1.277 287 L HN 0.332 nan 8.230 nan 0.000 0.431 288 G N 2.776 111.665 108.800 0.149 0.000 2.574 288 G HA2 -0.352 3.608 3.960 0.001 0.000 0.282 288 G HA3 -0.352 3.608 3.960 0.001 0.000 0.282 288 G C 0.517 175.310 174.900 -0.178 0.000 1.257 288 G CA 0.261 45.262 45.100 -0.165 0.000 0.956 288 G HN 0.736 nan 8.290 nan 0.000 0.560 289 S N -0.777 114.709 115.700 -0.357 0.000 2.575 289 S HA 0.511 4.981 4.470 0.001 0.000 0.237 289 S C 0.312 174.824 174.600 -0.146 0.000 0.975 289 S CA -0.085 57.989 58.200 -0.210 0.000 0.960 289 S CB 0.157 63.233 63.200 -0.207 0.000 0.822 289 S HN 0.631 nan 8.310 nan 0.000 0.472 290 Y N 2.207 122.478 120.300 -0.048 0.000 2.379 290 Y HA 0.517 5.067 4.550 0.001 0.000 0.337 290 Y C 0.805 176.713 175.900 0.014 0.000 1.238 290 Y CA -0.694 57.397 58.100 -0.015 0.000 1.405 290 Y CB 0.560 39.022 38.460 0.004 0.000 1.310 290 Y HN -0.001 nan 8.280 nan 0.000 0.569 291 K N 3.650 124.180 120.400 0.215 0.000 2.572 291 K HA 0.364 4.684 4.320 0.001 0.000 0.244 291 K C -0.953 175.722 176.600 0.126 0.000 0.965 291 K CA -0.240 56.123 56.287 0.128 0.000 0.943 291 K CB 1.214 33.766 32.500 0.087 0.000 1.154 291 K HN 0.623 nan 8.250 nan 0.000 0.447 292 I N 3.408 124.046 120.570 0.113 0.000 2.471 292 I HA -0.001 4.170 4.170 0.001 0.000 0.286 292 I C 1.067 177.259 176.117 0.124 0.000 1.079 292 I CA 0.074 61.449 61.300 0.125 0.000 1.398 292 I CB 0.431 38.489 38.000 0.097 0.000 1.403 292 I HN 0.500 nan 8.210 nan 0.000 0.530 293 N N 4.609 123.402 118.700 0.155 0.000 2.184 293 N HA 0.300 5.040 4.740 0.001 0.000 0.234 293 N C -0.260 175.341 175.510 0.152 0.000 1.282 293 N CA -0.279 52.844 53.050 0.122 0.000 0.877 293 N CB 1.316 39.849 38.487 0.076 0.000 1.184 293 N HN 0.696 nan 8.380 nan 0.000 0.510 294 G N 0.075 109.026 108.800 0.251 0.000 2.322 294 G HA2 0.537 4.497 3.960 0.001 0.000 0.295 294 G HA3 0.537 4.497 3.960 0.001 0.000 0.295 294 G C -1.887 173.242 174.900 0.382 0.000 1.369 294 G CA -0.791 44.478 45.100 0.283 0.000 0.821 294 G HN 0.532 nan 8.290 nan 0.000 0.536 295 R N -1.997 118.676 120.500 0.288 0.000 2.747 295 R HA 0.813 5.154 4.340 0.001 0.000 0.272 295 R C 0.016 176.385 176.300 0.114 0.000 1.032 295 R CA -0.313 55.769 56.100 -0.030 0.000 0.896 295 R CB 0.757 30.773 30.300 -0.473 0.000 1.253 295 R HN 0.938 nan 8.270 nan 0.000 0.461 296 T N -1.307 113.223 114.554 -0.040 0.000 2.810 296 T HA 0.386 4.737 4.350 0.001 0.000 0.277 296 T C 0.147 174.898 174.700 0.086 0.000 0.973 296 T CA -0.857 61.314 62.100 0.118 0.000 0.949 296 T CB 0.792 69.804 68.868 0.240 0.000 1.075 296 T HN 0.511 nan 8.240 nan 0.000 0.537 297 K N -0.097 120.387 120.400 0.139 0.000 2.140 297 K HA 0.557 4.877 4.320 0.001 0.000 0.237 297 K C 0.216 176.984 176.600 0.279 0.000 1.045 297 K CA -0.688 55.701 56.287 0.170 0.000 0.896 297 K CB 0.270 32.881 32.500 0.184 0.000 1.122 297 K HN 0.797 nan 8.250 nan 0.000 0.503 298 A N 1.378 124.308 122.820 0.183 0.000 2.363 298 A HA 0.273 4.593 4.320 0.001 0.000 0.270 298 A C -0.433 177.170 177.584 0.032 0.000 1.121 298 A CA -0.310 51.763 52.037 0.059 0.000 0.800 298 A CB 0.157 19.137 19.000 -0.034 0.000 1.052 298 A HN 0.712 nan 8.150 nan 0.000 0.493 299 M N 4.390 123.868 119.600 -0.204 0.000 2.066 299 M HA 0.414 4.894 4.480 0.001 0.000 0.340 299 M C -1.460 174.629 176.300 -0.352 0.000 1.053 299 M CA -0.443 54.515 55.300 -0.569 0.000 0.983 299 M CB 0.578 32.730 32.600 -0.746 0.000 1.520 299 M HN 0.392 nan 8.290 nan 0.000 0.428 300 V N 4.873 124.613 119.914 -0.291 0.000 2.432 300 V HA 0.652 4.772 4.120 0.001 0.000 0.275 300 V C 0.255 176.382 176.094 0.055 0.000 1.043 300 V CA -0.507 61.733 62.300 -0.100 0.000 0.925 300 V CB 0.789 32.544 31.823 -0.113 0.000 0.985 300 V HN 0.908 nan 8.190 nan 0.000 0.466 301 A N 4.183 127.081 122.820 0.131 0.000 2.355 301 A HA 0.746 5.067 4.320 0.001 0.000 0.324 301 A C -0.579 177.089 177.584 0.141 0.000 1.117 301 A CA -0.498 51.611 52.037 0.120 0.000 0.785 301 A CB 1.632 20.639 19.000 0.011 0.000 1.254 301 A HN 1.005 nan 8.150 nan 0.000 0.453 302 C N 2.594 121.816 119.300 -0.129 0.000 2.381 302 C HA 0.704 5.165 4.460 0.001 0.000 0.328 302 C C -1.594 173.159 174.990 -0.395 0.000 1.190 302 C CA -0.819 57.987 59.018 -0.352 0.000 1.369 302 C CB -0.846 26.383 27.740 -0.852 0.000 2.029 302 C HN 0.702 nan 8.230 nan 0.000 0.448 303 Y N 7.368 127.519 120.300 -0.248 0.000 2.383 303 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 303 Y C -1.002 174.784 175.900 -0.190 0.000 0.986 303 Y CA -1.852 56.152 58.100 -0.161 0.000 1.175 303 Y CB 0.956 39.352 38.460 -0.107 0.000 1.152 303 Y HN 0.591 nan 8.280 nan 0.000 0.511 304 P HA -0.098 nan 4.420 nan 0.000 0.223 304 P C 0.830 178.134 177.300 0.007 0.000 1.144 304 P CA 1.765 64.834 63.100 -0.051 0.000 0.783 304 P CB 0.415 32.088 31.700 -0.045 0.000 0.771 305 G N 1.194 110.013 108.800 0.033 0.000 2.132 305 G HA2 -0.203 3.757 3.960 0.001 0.000 0.228 305 G HA3 -0.203 3.757 3.960 0.001 0.000 0.228 305 G C 0.293 175.214 174.900 0.034 0.000 1.000 305 G CA 0.188 45.317 45.100 0.048 0.000 0.693 305 G HN 0.551 nan 8.290 nan 0.000 0.515 306 N N 0.251 118.953 118.700 0.004 0.000 2.320 306 N HA 0.422 5.163 4.740 0.001 0.000 0.237 306 N C 1.466 176.963 175.510 -0.023 0.000 1.129 306 N CA 0.241 53.303 53.050 0.019 0.000 0.854 306 N CB 0.073 38.570 38.487 0.017 0.000 1.083 306 N HN 1.567 nan 8.380 nan 0.000 0.504 307 G N -0.156 108.525 108.800 -0.198 0.000 2.159 307 G HA2 -0.305 3.655 3.960 0.001 0.000 0.256 307 G HA3 -0.305 3.655 3.960 0.001 0.000 0.256 307 G C 0.131 174.895 174.900 -0.228 0.000 0.977 307 G CA 0.634 45.492 45.100 -0.403 0.000 0.652 307 G HN 0.775 nan 8.290 nan 0.000 0.531 308 T N -1.442 113.047 114.554 -0.108 0.000 2.922 308 T HA 0.783 5.134 4.350 0.001 0.000 0.285 308 T C 0.836 175.571 174.700 0.059 0.000 1.005 308 T CA 0.449 62.543 62.100 -0.011 0.000 1.061 308 T CB 2.553 71.437 68.868 0.027 0.000 1.007 308 T HN 1.402 nan 8.240 nan 0.000 0.502 309 G N -0.174 108.687 108.800 0.101 0.000 3.214 309 G HA2 0.559 4.519 3.960 0.001 0.000 0.188 309 G HA3 0.559 4.519 3.960 0.001 0.000 0.188 309 G C -2.022 173.077 174.900 0.332 0.000 1.126 309 G CA -0.882 44.300 45.100 0.137 0.000 0.796 309 G HN 0.737 nan 8.290 nan 0.000 0.631 310 Y N 0.554 120.941 120.300 0.145 0.000 2.396 310 Y HA 0.463 5.013 4.550 0.001 0.000 0.332 310 Y C 0.353 176.319 175.900 0.109 0.000 1.034 310 Y CA -1.098 57.095 58.100 0.156 0.000 1.057 310 Y CB 1.687 40.285 38.460 0.231 0.000 1.220 310 Y HN 0.602 nan 8.280 nan 0.000 0.440 311 V N 3.618 123.512 119.914 -0.033 0.000 3.178 311 V HA 0.255 4.375 4.120 0.001 0.000 0.306 311 V C 0.531 176.790 176.094 0.276 0.000 1.107 311 V CA -0.761 61.580 62.300 0.068 0.000 1.195 311 V CB 0.460 32.253 31.823 -0.050 0.000 0.993 311 V HN 0.939 nan 8.190 nan 0.000 0.493 312 R N 3.706 124.308 120.500 0.171 0.000 2.538 312 R HA 0.168 4.509 4.340 0.001 0.000 0.282 312 R C -0.085 176.326 176.300 0.185 0.000 1.009 312 R CA 0.485 56.669 56.100 0.140 0.000 1.063 312 R CB -0.085 30.215 30.300 -0.000 0.000 0.945 312 R HN 1.202 nan 8.270 nan 0.000 0.414 313 H N 0.221 119.268 119.070 -0.038 0.000 2.932 313 H HA 0.346 4.902 4.556 0.001 0.000 0.307 313 H C -1.784 173.498 175.328 -0.076 0.000 1.391 313 H CA -0.825 55.213 56.048 -0.017 0.000 1.130 313 H CB 1.071 30.893 29.762 0.099 0.000 1.836 313 H HN 0.275 nan 8.280 nan 0.000 0.522 314 V N 1.756 121.685 119.914 0.026 0.000 2.495 314 V HA 0.087 4.207 4.120 0.001 0.000 0.298 314 V C 0.363 176.615 176.094 0.264 0.000 1.031 314 V CA -0.406 61.950 62.300 0.094 0.000 0.871 314 V CB 1.598 33.501 31.823 0.134 0.000 0.988 314 V HN 0.781 nan 8.190 nan 0.000 0.432 315 D N 2.680 123.325 120.400 0.408 0.000 2.104 315 D HA -0.095 4.545 4.640 0.001 0.000 0.194 315 D C 0.948 177.341 176.300 0.156 0.000 0.994 315 D CA 1.768 56.004 54.000 0.393 0.000 0.830 315 D CB 0.072 41.197 40.800 0.542 0.000 0.959 315 D HN 0.557 nan 8.370 nan 0.000 0.452 316 N N -0.403 118.388 118.700 0.152 0.000 2.746 316 N HA 0.141 4.882 4.740 0.001 0.000 0.250 316 N C -2.349 173.222 175.510 0.102 0.000 1.146 316 N CA -1.552 51.544 53.050 0.076 0.000 0.828 316 N CB 1.652 40.165 38.487 0.044 0.000 1.158 316 N HN -0.134 nan 8.380 nan 0.000 0.519 317 P HA 0.172 nan 4.420 nan 0.000 0.252 317 P C -0.335 177.004 177.300 0.066 0.000 1.218 317 P CA 0.394 63.546 63.100 0.087 0.000 0.807 317 P CB 0.657 32.409 31.700 0.086 0.000 1.072 318 N N 0.177 118.910 118.700 0.055 0.000 2.234 318 N HA 0.168 4.908 4.740 0.001 0.000 0.227 318 N C 0.857 176.392 175.510 0.041 0.000 1.151 318 N CA 0.454 53.530 53.050 0.044 0.000 0.865 318 N CB 0.181 38.691 38.487 0.037 0.000 1.066 318 N HN 0.102 nan 8.380 nan 0.000 0.515 319 G N 2.617 111.446 108.800 0.048 0.000 2.289 319 G HA2 -0.257 3.703 3.960 0.001 0.000 0.280 319 G HA3 -0.257 3.703 3.960 0.001 0.000 0.280 319 G C 0.262 175.187 174.900 0.042 0.000 1.089 319 G CA 0.433 45.562 45.100 0.048 0.000 0.939 319 G HN 0.470 nan 8.290 nan 0.000 0.499 320 D N -1.143 119.284 120.400 0.045 0.000 2.340 320 D HA 0.385 5.025 4.640 0.001 0.000 0.220 320 D C 1.830 178.196 176.300 0.109 0.000 1.039 320 D CA 0.820 54.849 54.000 0.048 0.000 0.866 320 D CB -0.157 40.661 40.800 0.030 0.000 0.913 320 D HN 1.557 nan 8.370 nan 0.000 0.523 321 G N 0.064 108.942 108.800 0.131 0.000 2.307 321 G HA2 -0.258 3.702 3.960 0.001 0.000 0.210 321 G HA3 -0.258 3.702 3.960 0.001 0.000 0.210 321 G C 0.279 175.355 174.900 0.293 0.000 1.005 321 G CA -0.374 44.871 45.100 0.241 0.000 0.634 321 G HN 0.384 nan 8.290 nan 0.000 0.496 322 R N 0.879 121.462 120.500 0.139 0.000 2.370 322 R HA 0.439 4.779 4.340 0.001 0.000 0.309 322 R C 1.571 177.845 176.300 -0.042 0.000 1.059 322 R CA 0.313 56.372 56.100 -0.067 0.000 0.981 322 R CB 0.435 30.618 30.300 -0.196 0.000 0.972 322 R HN 0.675 nan 8.270 nan 0.000 0.437 323 C N 0.116 119.346 119.300 -0.117 0.000 2.964 323 C HA 0.370 4.830 4.460 0.001 0.000 0.358 323 C C 0.496 175.496 174.990 0.017 0.000 1.289 323 C CA -0.446 58.407 59.018 -0.275 0.000 1.856 323 C CB 0.092 27.181 27.740 -1.084 0.000 2.488 323 C HN 0.398 nan 8.230 nan 0.000 0.604 324 V N 2.195 122.164 119.914 0.092 0.000 2.638 324 V HA 0.472 4.592 4.120 0.001 0.000 0.306 324 V C -0.487 175.646 176.094 0.065 0.000 1.052 324 V CA 0.189 62.581 62.300 0.153 0.000 0.885 324 V CB 1.885 33.810 31.823 0.170 0.000 0.999 324 V HN 0.419 nan 8.190 nan 0.000 0.424 325 T N 3.476 117.888 114.554 -0.238 0.000 2.795 325 T HA 0.363 4.713 4.350 0.001 0.000 0.282 325 T C -0.503 173.813 174.700 -0.641 0.000 0.980 325 T CA -0.194 61.533 62.100 -0.622 0.000 1.012 325 T CB 1.016 69.169 68.868 -1.191 0.000 0.936 325 T HN 0.794 nan 8.240 nan 0.000 0.457 326 C N 6.319 125.270 119.300 -0.580 0.000 2.340 326 C HA 0.742 5.203 4.460 0.001 0.000 0.323 326 C C -0.711 173.896 174.990 -0.639 0.000 1.260 326 C CA -0.828 57.835 59.018 -0.591 0.000 1.464 326 C CB -1.472 26.084 27.740 -0.307 0.000 2.156 326 C HN 0.870 nan 8.230 nan 0.000 0.476 327 I N 5.841 126.034 120.570 -0.629 0.000 2.465 327 I HA 0.352 4.523 4.170 0.001 0.000 0.291 327 I C -1.122 174.631 176.117 -0.607 0.000 1.014 327 I CA -0.673 60.258 61.300 -0.614 0.000 1.093 327 I CB 1.720 39.344 38.000 -0.626 0.000 1.267 327 I HN 0.598 nan 8.210 nan 0.000 0.431 328 Y N 6.560 126.467 120.300 -0.655 0.000 2.335 328 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 328 Y C -1.344 174.237 175.900 -0.530 0.000 0.977 328 Y CA -0.736 57.070 58.100 -0.490 0.000 1.114 328 Y CB 0.944 39.240 38.460 -0.273 0.000 1.182 328 Y HN 0.320 nan 8.280 nan 0.000 0.463 329 Y N 6.057 125.976 120.300 -0.636 0.000 2.387 329 Y HA 0.439 4.990 4.550 0.000 0.000 0.330 329 Y C 0.121 175.626 175.900 -0.659 0.000 1.133 329 Y CA -1.009 56.792 58.100 -0.498 0.000 1.152 329 Y CB 1.404 39.644 38.460 -0.367 0.000 1.215 329 Y HN 0.628 nan 8.280 nan 0.000 0.466 330 L N -0.463 120.692 121.223 -0.113 0.000 3.313 330 L HA 0.545 4.885 4.340 0.001 0.000 0.320 330 L C -0.971 176.096 176.870 0.328 0.000 1.304 330 L CA -0.469 54.377 54.840 0.010 0.000 0.920 330 L CB 0.100 42.193 42.059 0.057 0.000 1.357 330 L HN 0.382 nan 8.230 nan 0.000 0.602 331 N N 2.467 121.327 118.700 0.266 0.000 2.558 331 N HA 0.172 4.913 4.740 0.001 0.000 0.233 331 N C -0.601 175.126 175.510 0.362 0.000 1.038 331 N CA -0.174 53.065 53.050 0.316 0.000 0.934 331 N CB 1.703 40.283 38.487 0.156 0.000 1.175 331 N HN 0.370 nan 8.380 nan 0.000 0.512 332 K N 1.637 122.194 120.400 0.262 0.000 2.412 332 K HA -0.044 4.277 4.320 0.001 0.000 0.281 332 K C -0.287 176.371 176.600 0.096 0.000 1.027 332 K CA 0.123 56.432 56.287 0.036 0.000 0.989 332 K CB 0.362 32.694 32.500 -0.280 0.000 0.935 332 K HN 0.424 nan 8.250 nan 0.000 0.475 333 D N 2.677 123.127 120.400 0.083 0.000 2.699 333 D HA -0.241 4.399 4.640 0.001 0.000 0.239 333 D C -0.963 175.403 176.300 0.110 0.000 1.136 333 D CA 0.706 54.747 54.000 0.068 0.000 0.668 333 D CB -0.646 40.156 40.800 0.002 0.000 1.060 333 D HN 0.574 nan 8.370 nan 0.000 0.429 334 W N 1.750 123.053 121.300 0.005 0.000 2.345 334 W HA 0.290 4.950 4.660 -0.000 0.000 0.308 334 W C -0.212 176.294 176.519 -0.021 0.000 1.273 334 W CA 0.032 57.372 57.345 -0.009 0.000 1.243 334 W CB 0.835 30.283 29.460 -0.020 0.000 1.260 334 W HN -0.070 nan 8.180 nan 0.000 0.509 335 D N 4.764 124.904 120.400 -0.433 0.000 2.461 335 D HA 0.345 4.985 4.640 0.001 0.000 0.240 335 D C 0.949 177.032 176.300 -0.362 0.000 1.094 335 D CA -0.041 53.803 54.000 -0.261 0.000 0.868 335 D CB 1.544 42.219 40.800 -0.207 0.000 1.062 335 D HN 0.451 nan 8.370 nan 0.000 0.530 336 A N 4.717 127.490 122.820 -0.077 0.000 1.940 336 A HA -0.178 4.142 4.320 0.001 0.000 0.219 336 A C 1.945 179.521 177.584 -0.014 0.000 1.176 336 A CA 1.084 53.152 52.037 0.052 0.000 0.631 336 A CB -0.144 18.962 19.000 0.176 0.000 0.814 336 A HN 0.436 nan 8.150 nan 0.000 0.446 337 K N -0.425 119.955 120.400 -0.034 0.000 2.281 337 K HA -0.054 4.266 4.320 0.001 0.000 0.203 337 K C 1.707 178.266 176.600 -0.069 0.000 1.046 337 K CA 1.249 57.515 56.287 -0.035 0.000 0.938 337 K CB -0.440 32.039 32.500 -0.035 0.000 0.737 337 K HN 0.427 nan 8.250 nan 0.000 0.458 338 V N -0.310 119.529 119.914 -0.124 0.000 2.908 338 V HA -0.002 4.118 4.120 0.001 0.000 0.240 338 V C 1.554 177.542 176.094 -0.175 0.000 1.117 338 V CA 1.000 63.205 62.300 -0.157 0.000 1.133 338 V CB 0.428 32.139 31.823 -0.186 0.000 0.857 338 V HN 0.106 nan 8.190 nan 0.000 0.478 339 S N -0.620 114.903 115.700 -0.295 0.000 2.540 339 S HA 0.443 4.913 4.470 0.001 0.000 0.218 339 S C 1.114 175.747 174.600 0.055 0.000 0.977 339 S CA 0.554 58.567 58.200 -0.311 0.000 0.918 339 S CB 0.572 63.121 63.200 -1.084 0.000 0.806 339 S HN 0.850 nan 8.310 nan 0.000 0.496 340 G N 1.671 110.557 108.800 0.144 0.000 2.547 340 G HA2 -0.012 3.949 3.960 0.001 0.000 0.271 340 G HA3 -0.012 3.949 3.960 0.001 0.000 0.271 340 G C 0.730 175.850 174.900 0.366 0.000 1.209 340 G CA -0.157 45.093 45.100 0.251 0.000 0.959 340 G HN 1.421 nan 8.290 nan 0.000 0.563 341 G N -1.178 107.735 108.800 0.187 0.000 2.168 341 G HA2 -0.178 3.783 3.960 0.001 0.000 0.257 341 G HA3 -0.178 3.783 3.960 0.001 0.000 0.257 341 G C 0.543 175.381 174.900 -0.104 0.000 0.997 341 G CA 0.881 46.000 45.100 0.031 0.000 0.708 341 G HN 1.456 nan 8.290 nan 0.000 0.520 342 I N 0.104 120.653 120.570 -0.035 0.000 2.692 342 I HA 0.244 4.414 4.170 0.001 0.000 0.284 342 I C 0.816 176.838 176.117 -0.158 0.000 1.159 342 I CA -0.672 60.564 61.300 -0.107 0.000 1.423 342 I CB 0.945 38.910 38.000 -0.059 0.000 1.380 342 I HN 0.145 nan 8.210 nan 0.000 0.580 343 L N 7.511 128.619 121.223 -0.192 0.000 2.260 343 L HA 0.359 4.699 4.340 0.001 0.000 0.289 343 L C -0.083 176.680 176.870 -0.179 0.000 1.057 343 L CA 0.054 54.807 54.840 -0.146 0.000 0.811 343 L CB 0.580 42.568 42.059 -0.117 0.000 1.184 343 L HN 0.522 nan 8.230 nan 0.000 0.429 344 R N 5.961 126.340 120.500 -0.202 0.000 2.295 344 R HA 0.638 4.978 4.340 0.001 0.000 0.324 344 R C -1.260 174.774 176.300 -0.443 0.000 0.968 344 R CA -0.481 55.385 56.100 -0.391 0.000 0.837 344 R CB 0.669 30.633 30.300 -0.561 0.000 1.133 344 R HN 0.802 nan 8.270 nan 0.000 0.450 345 I N 4.623 124.922 120.570 -0.451 0.000 2.493 345 I HA 0.325 4.496 4.170 0.001 0.000 0.298 345 I C -0.779 175.102 176.117 -0.393 0.000 0.998 345 I CA -0.951 60.154 61.300 -0.326 0.000 1.137 345 I CB 1.704 39.519 38.000 -0.308 0.000 1.310 345 I HN 0.590 nan 8.210 nan 0.000 0.445 346 F N 4.933 124.907 119.950 0.039 0.000 2.371 346 F HA 0.384 4.912 4.527 0.001 0.000 0.343 346 F C -2.252 173.597 175.800 0.081 0.000 1.150 346 F CA -2.467 55.594 58.000 0.102 0.000 1.220 346 F CB 0.127 39.187 39.000 0.101 0.000 1.475 346 F HN 0.126 nan 8.300 nan 0.000 0.521 347 P HA -0.034 nan 4.420 nan 0.000 0.260 347 P C 0.372 177.773 177.300 0.169 0.000 1.172 347 P CA 0.845 64.037 63.100 0.153 0.000 0.760 347 P CB 0.517 32.282 31.700 0.108 0.000 0.773 348 E N 2.444 122.748 120.200 0.173 0.000 3.374 348 E HA -0.256 4.095 4.350 0.001 0.000 0.375 348 E C 1.047 177.726 176.600 0.132 0.000 1.535 348 E CA 2.052 58.540 56.400 0.146 0.000 1.664 348 E CB -1.809 27.967 29.700 0.127 0.000 1.707 348 E HN 0.617 nan 8.360 nan 0.000 0.469 349 G N 1.402 110.266 108.800 0.107 0.000 4.250 349 G HA2 0.304 4.264 3.960 0.001 0.000 0.295 349 G HA3 0.304 4.264 3.960 0.001 0.000 0.295 349 G C 0.093 175.046 174.900 0.089 0.000 1.081 349 G CA 0.238 45.394 45.100 0.093 0.000 0.854 349 G HN 0.167 nan 8.290 nan 0.000 0.524 350 K N 0.395 120.857 120.400 0.103 0.000 2.154 350 K HA 0.617 4.938 4.320 0.001 0.000 0.264 350 K C 1.591 178.244 176.600 0.088 0.000 1.008 350 K CA 0.068 56.404 56.287 0.081 0.000 0.937 350 K CB 1.190 33.735 32.500 0.074 0.000 1.002 350 K HN -0.032 nan 8.250 nan 0.000 0.469 351 A N 2.867 125.716 122.820 0.048 0.000 1.829 351 A HA -0.171 4.150 4.320 0.001 0.000 0.216 351 A C 0.781 178.366 177.584 0.002 0.000 1.207 351 A CA 1.260 53.318 52.037 0.034 0.000 0.622 351 A CB -0.744 18.254 19.000 -0.003 0.000 0.846 351 A HN 0.809 nan 8.150 nan 0.000 0.447 352 Q N -0.234 119.504 119.800 -0.102 0.000 2.395 352 Q HA 0.402 4.742 4.340 0.001 0.000 0.271 352 Q C -0.391 175.489 176.000 -0.200 0.000 1.026 352 Q CA 0.243 55.863 55.803 -0.304 0.000 0.900 352 Q CB 0.161 28.733 28.738 -0.277 0.000 1.266 352 Q HN 0.476 nan 8.270 nan 0.000 0.430 353 F N 0.395 120.317 119.950 -0.046 0.000 2.525 353 F HA 0.909 5.436 4.527 0.000 0.000 0.346 353 F C -0.526 175.153 175.800 -0.201 0.000 1.072 353 F CA -1.600 56.286 58.000 -0.190 0.000 1.033 353 F CB 0.584 39.285 39.000 -0.498 0.000 1.324 353 F HN 0.454 nan 8.300 nan 0.000 0.491 354 A N 0.571 123.425 122.820 0.057 0.000 2.330 354 A HA 0.578 4.898 4.320 0.001 0.000 0.313 354 A C -1.539 176.010 177.584 -0.059 0.000 1.124 354 A CA -0.666 51.364 52.037 -0.012 0.000 0.774 354 A CB 0.383 19.336 19.000 -0.077 0.000 1.198 354 A HN 0.665 nan 8.150 nan 0.000 0.465 355 D N 2.248 122.639 120.400 -0.016 0.000 2.232 355 D HA 0.475 5.115 4.640 0.001 0.000 0.242 355 D C -0.427 175.822 176.300 -0.085 0.000 1.093 355 D CA 0.142 54.102 54.000 -0.066 0.000 0.845 355 D CB 1.450 42.243 40.800 -0.011 0.000 1.124 355 D HN 0.246 nan 8.370 nan 0.000 0.467 356 I N 1.924 122.417 120.570 -0.129 0.000 2.410 356 I HA 0.164 4.334 4.170 0.001 0.000 0.286 356 I C 0.599 176.581 176.117 -0.224 0.000 1.009 356 I CA -0.690 60.521 61.300 -0.148 0.000 1.111 356 I CB 1.236 39.150 38.000 -0.144 0.000 1.262 356 I HN 0.130 nan 8.210 nan 0.000 0.443 357 E N 7.665 127.747 120.200 -0.196 0.000 2.338 357 E HA 0.179 4.529 4.350 0.001 0.000 0.272 357 E C -1.908 174.378 176.600 -0.524 0.000 1.029 357 E CA -1.463 54.800 56.400 -0.229 0.000 0.872 357 E CB 0.849 30.521 29.700 -0.047 0.000 1.015 357 E HN 0.306 nan 8.360 nan 0.000 0.417 358 P HA 0.038 nan 4.420 nan 0.000 0.225 358 P C -0.774 176.109 177.300 -0.696 0.000 1.768 358 P CA 0.046 62.335 63.100 -1.351 0.000 0.943 358 P CB -0.113 30.808 31.700 -1.299 0.000 1.936 359 K N 0.848 121.029 120.400 -0.365 0.000 2.355 359 K HA 0.095 4.415 4.320 0.001 0.000 0.270 359 K C 0.433 177.047 176.600 0.023 0.000 1.003 359 K CA -0.540 55.715 56.287 -0.054 0.000 0.957 359 K CB 0.273 32.777 32.500 0.006 0.000 0.939 359 K HN 0.157 nan 8.250 nan 0.000 0.482 360 F N 2.995 122.936 119.950 -0.016 0.000 2.623 360 F HA -0.151 4.376 4.527 0.000 0.000 0.383 360 F C 0.868 176.639 175.800 -0.049 0.000 1.077 360 F CA 0.860 58.843 58.000 -0.028 0.000 1.268 360 F CB 0.150 39.171 39.000 0.035 0.000 1.053 360 F HN 0.811 nan 8.300 nan 0.000 0.571 361 D N 2.696 122.518 120.400 -0.963 0.000 3.041 361 D HA -0.291 4.350 4.640 0.001 0.000 0.220 361 D C -0.023 176.162 176.300 -0.190 0.000 1.157 361 D CA 1.111 54.717 54.000 -0.656 0.000 0.876 361 D CB -0.822 39.637 40.800 -0.569 0.000 1.107 361 D HN 0.802 nan 8.370 nan 0.000 0.422 362 R N 0.171 120.531 120.500 -0.234 0.000 2.368 362 R HA 0.577 4.918 4.340 0.001 0.000 0.302 362 R C -0.952 175.334 176.300 -0.023 0.000 1.002 362 R CA -0.762 55.324 56.100 -0.023 0.000 0.929 362 R CB 0.798 31.120 30.300 0.037 0.000 1.073 362 R HN 0.128 nan 8.270 nan 0.000 0.464 363 L N 5.178 126.394 121.223 -0.012 0.000 2.346 363 L HA 0.546 4.887 4.340 0.001 0.000 0.276 363 L C -1.748 174.977 176.870 -0.242 0.000 1.006 363 L CA -0.807 53.913 54.840 -0.202 0.000 0.817 363 L CB 1.732 43.499 42.059 -0.486 0.000 1.272 363 L HN 0.711 nan 8.230 nan 0.000 0.421 364 L N 4.501 125.495 121.223 -0.381 0.000 2.408 364 L HA 0.724 5.065 4.340 0.001 0.000 0.268 364 L C -1.770 174.806 176.870 -0.490 0.000 0.986 364 L CA -0.016 54.680 54.840 -0.240 0.000 0.820 364 L CB 1.782 43.845 42.059 0.006 0.000 1.303 364 L HN 0.484 nan 8.230 nan 0.000 0.411 365 F N 5.170 125.047 119.950 -0.121 0.000 2.551 365 F HA 0.781 5.308 4.527 0.000 0.000 0.316 365 F C -0.559 175.163 175.800 -0.130 0.000 1.089 365 F CA -0.448 57.415 58.000 -0.228 0.000 0.915 365 F CB 1.963 40.796 39.000 -0.277 0.000 1.186 365 F HN 0.468 nan 8.300 nan 0.000 0.456 366 F N -1.257 118.654 119.950 -0.065 0.000 2.678 366 F HA 0.566 5.094 4.527 0.000 0.000 0.308 366 F C -1.670 174.119 175.800 -0.019 0.000 1.118 366 F CA -2.208 55.695 58.000 -0.162 0.000 0.959 366 F CB 0.686 39.610 39.000 -0.128 0.000 1.305 366 F HN 0.416 nan 8.300 nan 0.000 0.443 367 W N 1.964 123.455 121.300 0.318 0.000 2.264 367 W HA 0.338 4.999 4.660 0.001 0.000 0.331 367 W C 0.960 177.660 176.519 0.303 0.000 1.364 367 W CA -0.476 57.011 57.345 0.236 0.000 1.253 367 W CB 1.030 30.639 29.460 0.249 0.000 1.215 367 W HN 0.666 nan 8.180 nan 0.000 0.561 368 S N 0.956 116.914 115.700 0.430 0.000 2.481 368 S HA -0.150 4.320 4.470 0.001 0.000 0.231 368 S C 0.550 175.361 174.600 0.352 0.000 0.996 368 S CA 0.779 59.200 58.200 0.368 0.000 0.942 368 S CB -0.508 62.847 63.200 0.258 0.000 0.768 368 S HN 0.636 nan 8.310 nan 0.000 0.520 369 D N 1.135 121.726 120.400 0.318 0.000 2.376 369 D HA 0.106 4.746 4.640 0.001 0.000 0.268 369 D C 0.975 177.420 176.300 0.242 0.000 1.252 369 D CA -0.551 53.590 54.000 0.236 0.000 1.041 369 D CB 0.174 41.081 40.800 0.179 0.000 1.109 369 D HN -0.105 nan 8.370 nan 0.000 0.552 370 R N -1.262 119.342 120.500 0.175 0.000 2.303 370 R HA -0.021 4.319 4.340 0.001 0.000 0.225 370 R C 2.144 178.546 176.300 0.171 0.000 1.114 370 R CA 0.723 56.915 56.100 0.153 0.000 1.007 370 R CB -0.244 30.119 30.300 0.106 0.000 0.861 370 R HN 0.348 nan 8.270 nan 0.000 0.471 371 R N 0.172 120.797 120.500 0.208 0.000 2.189 371 R HA 0.001 4.342 4.340 0.001 0.000 0.223 371 R C 0.120 176.572 176.300 0.253 0.000 1.092 371 R CA 0.714 56.951 56.100 0.228 0.000 0.989 371 R CB 0.112 30.581 30.300 0.283 0.000 0.876 371 R HN 0.138 nan 8.270 nan 0.000 0.457 372 N N 0.612 119.481 118.700 0.282 0.000 2.844 372 N HA 0.229 4.970 4.740 0.001 0.000 0.268 372 N C -2.770 172.907 175.510 0.277 0.000 1.574 372 N CA -1.400 51.793 53.050 0.239 0.000 0.838 372 N CB 1.631 40.250 38.487 0.220 0.000 1.177 372 N HN -0.046 nan 8.380 nan 0.000 0.495 373 P HA 0.147 nan 4.420 nan 0.000 0.275 373 P C -0.341 177.119 177.300 0.267 0.000 1.228 373 P CA 0.439 63.635 63.100 0.159 0.000 0.786 373 P CB 0.690 32.438 31.700 0.080 0.000 0.927 374 H N -0.099 118.944 119.070 -0.046 0.000 2.948 374 H HA 0.638 5.195 4.556 0.001 0.000 0.315 374 H C -1.285 174.068 175.328 0.042 0.000 1.360 374 H CA -0.938 55.102 56.048 -0.014 0.000 1.125 374 H CB 1.712 31.316 29.762 -0.263 0.000 1.844 374 H HN 0.544 nan 8.280 nan 0.000 0.529 375 E N 0.324 120.623 120.200 0.164 0.000 2.407 375 E HA 0.524 4.874 4.350 0.001 0.000 0.279 375 E C -1.786 174.906 176.600 0.153 0.000 1.012 375 E CA -1.073 55.459 56.400 0.220 0.000 0.800 375 E CB 2.614 32.442 29.700 0.213 0.000 1.276 375 E HN 0.274 nan 8.360 nan 0.000 0.452 376 V N 2.231 122.244 119.914 0.165 0.000 2.384 376 V HA 0.202 4.322 4.120 0.001 0.000 0.287 376 V C -0.022 176.052 176.094 -0.033 0.000 1.020 376 V CA -0.656 61.638 62.300 -0.010 0.000 0.850 376 V CB 1.187 32.913 31.823 -0.161 0.000 0.987 376 V HN 0.592 nan 8.190 nan 0.000 0.436 377 Q N 5.170 124.929 119.800 -0.068 0.000 2.394 377 Q HA 0.230 4.571 4.340 0.001 0.000 0.248 377 Q C -2.324 173.628 176.000 -0.079 0.000 0.992 377 Q CA -1.651 54.126 55.803 -0.045 0.000 0.888 377 Q CB 0.218 28.938 28.738 -0.030 0.000 1.257 377 Q HN 0.449 nan 8.270 nan 0.000 0.462 378 P HA -0.125 nan 4.420 nan 0.000 0.261 378 P C -1.394 175.712 177.300 -0.323 0.000 1.165 378 P CA 0.660 63.629 63.100 -0.219 0.000 0.759 378 P CB 0.352 31.919 31.700 -0.221 0.000 0.772 379 A N 3.551 126.170 122.820 -0.336 0.000 2.304 379 A HA 0.435 4.756 4.320 0.001 0.000 0.323 379 A C -0.641 176.737 177.584 -0.343 0.000 1.195 379 A CA -0.320 51.626 52.037 -0.152 0.000 0.826 379 A CB 0.287 19.296 19.000 0.015 0.000 1.184 379 A HN 0.541 nan 8.150 nan 0.000 0.496 380 Y N 1.057 121.413 120.300 0.094 0.000 2.636 380 Y HA 0.540 5.090 4.550 0.000 0.000 0.260 380 Y C 0.908 176.806 175.900 -0.003 0.000 1.177 380 Y CA 0.611 58.725 58.100 0.023 0.000 1.209 380 Y CB 0.379 38.823 38.460 -0.027 0.000 1.166 380 Y HN 0.838 nan 8.280 nan 0.000 0.531 381 A N -0.936 121.971 122.820 0.146 0.000 2.606 381 A HA 0.612 4.932 4.320 0.001 0.000 0.293 381 A C -0.386 177.339 177.584 0.236 0.000 1.082 381 A CA -0.816 51.287 52.037 0.110 0.000 0.685 381 A CB 0.387 19.334 19.000 -0.089 0.000 1.284 381 A HN -0.024 nan 8.150 nan 0.000 0.408 382 T N 1.699 116.337 114.554 0.140 0.000 2.829 382 T HA 0.303 4.653 4.350 0.001 0.000 0.293 382 T C 0.220 174.926 174.700 0.010 0.000 0.970 382 T CA 0.643 62.737 62.100 -0.010 0.000 1.168 382 T CB -0.247 68.567 68.868 -0.090 0.000 0.911 382 T HN 0.552 nan 8.240 nan 0.000 0.535 383 R N 2.872 123.265 120.500 -0.180 0.000 2.476 383 R HA 0.398 4.738 4.340 0.001 0.000 0.305 383 R C -1.603 174.533 176.300 -0.273 0.000 0.965 383 R CA -0.628 55.309 56.100 -0.272 0.000 0.867 383 R CB 0.803 30.904 30.300 -0.331 0.000 1.176 383 R HN 0.550 nan 8.270 nan 0.000 0.447 384 Y N 1.691 121.990 120.300 -0.002 0.000 2.446 384 Y HA 0.732 5.282 4.550 0.001 0.000 0.338 384 Y C 0.130 176.049 175.900 0.030 0.000 1.055 384 Y CA -0.517 57.605 58.100 0.037 0.000 1.101 384 Y CB 2.460 40.960 38.460 0.067 0.000 1.221 384 Y HN 0.714 nan 8.280 nan 0.000 0.460 385 A N 2.842 125.776 122.820 0.190 0.000 2.594 385 A HA 0.833 5.153 4.320 0.001 0.000 0.295 385 A C -1.683 175.863 177.584 -0.063 0.000 1.071 385 A CA -0.665 51.355 52.037 -0.029 0.000 0.685 385 A CB 1.204 20.146 19.000 -0.097 0.000 1.285 385 A HN 0.676 nan 8.150 nan 0.000 0.405 386 I N 1.517 121.989 120.570 -0.165 0.000 2.418 386 I HA 0.447 4.617 4.170 0.001 0.000 0.287 386 I C -0.450 175.487 176.117 -0.301 0.000 1.008 386 I CA -0.272 60.934 61.300 -0.158 0.000 1.104 386 I CB 2.391 40.356 38.000 -0.057 0.000 1.264 386 I HN 0.600 nan 8.210 nan 0.000 0.438 387 T N 5.768 120.089 114.554 -0.388 0.000 2.829 387 T HA 0.625 4.976 4.350 0.001 0.000 0.280 387 T C -0.458 173.862 174.700 -0.634 0.000 0.999 387 T CA -0.582 61.145 62.100 -0.622 0.000 0.983 387 T CB 2.077 70.411 68.868 -0.891 0.000 0.968 387 T HN 0.415 nan 8.240 nan 0.000 0.446 388 V N -0.252 119.258 119.914 -0.674 0.000 2.789 388 V HA 0.734 4.854 4.120 0.001 0.000 0.311 388 V C -1.419 174.276 176.094 -0.666 0.000 1.073 388 V CA -1.082 60.907 62.300 -0.518 0.000 0.921 388 V CB 2.118 33.698 31.823 -0.404 0.000 1.009 388 V HN 0.857 nan 8.190 nan 0.000 0.426 389 W N 2.462 123.516 121.300 -0.410 0.000 2.529 389 W HA 0.616 5.276 4.660 0.001 0.000 0.321 389 W C -1.260 174.825 176.519 -0.724 0.000 1.047 389 W CA -0.703 56.371 57.345 -0.452 0.000 1.216 389 W CB 2.007 31.232 29.460 -0.391 0.000 1.357 389 W HN 0.689 nan 8.180 nan 0.000 0.489 390 Y N 1.728 121.944 120.300 -0.141 0.000 2.323 390 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 390 Y C -0.011 175.735 175.900 -0.256 0.000 1.092 390 Y CA -0.467 57.530 58.100 -0.173 0.000 1.150 390 Y CB 0.910 39.340 38.460 -0.049 0.000 1.200 390 Y HN 0.102 nan 8.280 nan 0.000 0.472 391 F N 1.342 121.376 119.950 0.139 0.000 2.399 391 F HA 0.217 4.745 4.527 0.001 0.000 0.334 391 F C 0.218 176.034 175.800 0.026 0.000 1.097 391 F CA -0.861 57.168 58.000 0.049 0.000 1.076 391 F CB 0.956 39.971 39.000 0.024 0.000 1.162 391 F HN 0.444 nan 8.300 nan 0.000 0.495 392 D N 1.774 122.278 120.400 0.173 0.000 2.264 392 D HA 0.411 5.051 4.640 0.001 0.000 0.250 392 D C 0.737 177.116 176.300 0.132 0.000 1.113 392 D CA -0.149 53.916 54.000 0.109 0.000 0.871 392 D CB 1.764 42.604 40.800 0.066 0.000 1.167 392 D HN 0.564 nan 8.370 nan 0.000 0.447 393 A N 3.872 126.759 122.820 0.111 0.000 1.883 393 A HA -0.226 4.095 4.320 0.001 0.000 0.217 393 A C 1.860 179.469 177.584 0.042 0.000 1.186 393 A CA 1.780 53.855 52.037 0.065 0.000 0.624 393 A CB -0.664 18.369 19.000 0.055 0.000 0.822 393 A HN 0.847 nan 8.150 nan 0.000 0.444 394 D N -0.944 119.492 120.400 0.060 0.000 2.097 394 D HA -0.185 4.455 4.640 0.001 0.000 0.197 394 D C 1.950 178.272 176.300 0.036 0.000 0.984 394 D CA 1.506 55.530 54.000 0.041 0.000 0.826 394 D CB -0.146 40.681 40.800 0.047 0.000 0.973 394 D HN 0.656 nan 8.370 nan 0.000 0.460 395 E N 0.045 120.285 120.200 0.066 0.000 2.077 395 E HA -0.236 4.114 4.350 0.001 0.000 0.193 395 E C 2.245 178.860 176.600 0.024 0.000 0.989 395 E CA 0.793 57.227 56.400 0.058 0.000 0.800 395 E CB 0.029 29.784 29.700 0.092 0.000 0.746 395 E HN -0.023 nan 8.360 nan 0.000 0.452 396 R N 0.514 121.025 120.500 0.018 0.000 2.092 396 R HA -0.003 4.338 4.340 0.001 0.000 0.231 396 R C 1.965 178.204 176.300 -0.102 0.000 1.119 396 R CA 1.524 57.585 56.100 -0.065 0.000 0.970 396 R CB -0.713 29.499 30.300 -0.147 0.000 0.864 396 R HN 0.224 nan 8.270 nan 0.000 0.440 397 A N 1.355 124.133 122.820 -0.069 0.000 1.933 397 A HA -0.190 4.130 4.320 0.001 0.000 0.218 397 A C 2.018 179.554 177.584 -0.079 0.000 1.175 397 A CA 1.760 53.751 52.037 -0.076 0.000 0.628 397 A CB -0.528 18.444 19.000 -0.047 0.000 0.814 397 A HN 0.537 nan 8.150 nan 0.000 0.444 398 R N -1.030 119.437 120.500 -0.055 0.000 2.276 398 R HA 0.383 4.724 4.340 0.001 0.000 0.196 398 R C 1.892 178.149 176.300 -0.072 0.000 0.961 398 R CA 0.965 57.032 56.100 -0.054 0.000 1.024 398 R CB -0.367 29.918 30.300 -0.025 0.000 0.940 398 R HN 0.270 nan 8.270 nan 0.000 0.480 399 A N 2.325 125.098 122.820 -0.078 0.000 1.969 399 A HA -0.079 4.242 4.320 0.001 0.000 0.218 399 A C 1.826 179.309 177.584 -0.168 0.000 1.169 399 A CA 1.062 53.046 52.037 -0.087 0.000 0.635 399 A CB -0.241 18.720 19.000 -0.066 0.000 0.810 399 A HN 0.317 nan 8.150 nan 0.000 0.445 400 K N -0.089 120.183 120.400 -0.213 0.000 2.160 400 K HA -0.099 4.221 4.320 0.001 0.000 0.206 400 K C 0.351 176.629 176.600 -0.537 0.000 1.047 400 K CA 1.382 57.465 56.287 -0.339 0.000 0.930 400 K CB -0.314 32.027 32.500 -0.266 0.000 0.720 400 K HN 0.407 nan 8.250 nan 0.000 0.450 401 V N 1.176 120.898 119.914 -0.319 0.000 2.135 401 V HA 0.181 4.302 4.120 0.001 0.000 0.287 401 V C 0.685 176.721 176.094 -0.096 0.000 1.607 401 V CA 0.091 62.252 62.300 -0.232 0.000 1.585 401 V CB -0.345 31.432 31.823 -0.077 0.000 1.470 401 V HN 0.269 nan 8.190 nan 0.000 0.513 402 K N 0.795 121.113 120.400 -0.136 0.000 2.400 402 K HA 0.106 4.427 4.320 0.001 0.000 0.155 402 K C -0.153 176.583 176.600 0.226 0.000 1.954 402 K CA -0.178 56.157 56.287 0.079 0.000 1.203 402 K CB 0.600 33.104 32.500 0.006 0.000 2.000 402 K HN 0.265 nan 8.250 nan 0.000 0.532 403 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 403 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 403 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 403 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 403 Y HN 0.000 nan 8.280 nan 0.000 0.758