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 3l0t_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.283 177.300 -0.029 0.000 1.155 220 P CA 0.000 63.142 63.100 0.069 0.000 0.800 220 P CB 0.000 31.756 31.700 0.093 0.000 0.726 221 M N 0.768 120.372 119.600 0.006 0.000 2.193 221 M HA 0.433 4.913 4.480 0.000 0.000 0.265 221 M C 1.692 177.982 176.300 -0.016 0.000 1.071 221 M CA 2.349 57.641 55.300 -0.014 0.000 1.140 221 M CB -1.848 30.757 32.600 0.009 0.000 1.369 221 M HN 0.325 nan 8.290 nan 0.000 0.423 222 K N 3.222 123.646 120.400 0.039 0.000 2.111 222 K HA 0.414 4.734 4.320 0.000 0.000 0.249 222 K C 0.150 176.850 176.600 0.167 0.000 1.157 222 K CA 0.223 56.574 56.287 0.107 0.000 1.048 222 K CB -1.640 30.945 32.500 0.142 0.000 1.498 222 K HN 0.957 nan 8.250 nan 0.000 0.344 223 N N -1.037 117.658 118.700 -0.010 0.000 2.177 223 N HA 0.055 4.795 4.740 0.000 0.000 0.218 223 N C -0.522 174.947 175.510 -0.068 0.000 1.182 223 N CA -0.143 52.779 53.050 -0.213 0.000 0.882 223 N CB 0.553 38.629 38.487 -0.685 0.000 1.052 223 N HN 0.216 nan 8.380 nan 0.000 0.519 224 T N 0.634 115.133 114.554 -0.091 0.000 2.812 224 T HA 0.290 4.640 4.350 0.000 0.000 0.282 224 T C -0.949 173.483 174.700 -0.445 0.000 0.990 224 T CA -0.615 61.351 62.100 -0.223 0.000 0.960 224 T CB 1.553 70.353 68.868 -0.114 0.000 0.948 224 T HN 0.273 nan 8.240 nan 0.000 0.438 225 c N 6.145 124.358 118.600 -0.646 0.000 2.256 225 c HA 0.394 4.964 4.570 0.000 0.000 0.333 225 c C 0.336 174.297 174.090 -0.215 0.000 1.183 225 c CA -1.013 54.958 56.329 -0.596 0.000 1.692 225 c CB -1.264 40.839 42.510 -0.678 0.000 2.274 225 c HN 0.656 nan 8.230 nan 0.000 0.509 226 K N 5.971 126.300 120.400 -0.118 0.000 2.350 226 K HA 0.378 4.698 4.320 0.000 0.000 0.279 226 K C -0.388 176.201 176.600 -0.018 0.000 1.027 226 K CA 0.219 56.475 56.287 -0.051 0.000 0.969 226 K CB 0.804 33.288 32.500 -0.027 0.000 0.954 226 K HN 0.716 nan 8.250 nan 0.000 0.474 227 L N 2.892 124.119 121.223 0.007 0.000 2.334 227 L HA 0.415 4.756 4.340 0.000 0.000 0.273 227 L C -0.294 176.616 176.870 0.066 0.000 1.013 227 L CA -1.359 53.511 54.840 0.050 0.000 0.816 227 L CB 1.232 43.336 42.059 0.074 0.000 1.278 227 L HN 0.321 nan 8.230 nan 0.000 0.431 228 L N 3.374 124.652 121.223 0.092 0.000 2.262 228 L HA 0.499 4.839 4.340 0.000 0.000 0.288 228 L C -0.711 176.267 176.870 0.181 0.000 1.035 228 L CA -0.083 54.822 54.840 0.108 0.000 0.820 228 L CB 1.389 43.497 42.059 0.082 0.000 1.204 228 L HN 0.266 nan 8.230 nan 0.000 0.424 229 V N 6.187 126.210 119.914 0.183 0.000 2.398 229 V HA 0.529 4.650 4.120 0.000 0.000 0.286 229 V C -0.322 175.912 176.094 0.233 0.000 1.026 229 V CA -0.535 61.919 62.300 0.256 0.000 0.868 229 V CB 1.799 33.749 31.823 0.210 0.000 0.982 229 V HN 0.549 nan 8.190 nan 0.000 0.443 230 V N 4.206 124.285 119.914 0.275 0.000 2.487 230 V HA 0.785 4.905 4.120 0.000 0.000 0.298 230 V C 0.201 176.415 176.094 0.199 0.000 1.028 230 V CA -0.614 61.833 62.300 0.245 0.000 0.860 230 V CB 1.788 33.816 31.823 0.342 0.000 0.991 230 V HN 0.940 nan 8.190 nan 0.000 0.427 231 A N 3.613 126.541 122.820 0.180 0.000 2.287 231 A HA 0.729 5.049 4.320 0.000 0.000 0.317 231 A C -0.151 177.584 177.584 0.251 0.000 1.220 231 A CA -0.661 51.470 52.037 0.157 0.000 0.835 231 A CB 0.560 19.671 19.000 0.185 0.000 1.180 231 A HN 0.910 nan 8.150 nan 0.000 0.500 232 D N 1.476 122.037 120.400 0.268 0.000 2.414 232 D HA -0.032 4.608 4.640 0.000 0.000 0.259 232 D C 1.308 177.759 176.300 0.251 0.000 1.269 232 D CA 0.225 54.381 54.000 0.259 0.000 1.028 232 D CB 0.007 40.938 40.800 0.218 0.000 1.093 232 D HN 0.692 nan 8.370 nan 0.000 0.545 233 H N -0.545 118.650 119.070 0.208 0.000 2.457 233 H HA 0.023 4.579 4.556 0.000 0.000 0.294 233 H C 1.564 177.069 175.328 0.295 0.000 1.064 233 H CA 0.900 57.080 56.048 0.220 0.000 1.330 233 H CB -0.071 29.776 29.762 0.142 0.000 1.395 233 H HN 0.324 nan 8.280 nan 0.000 0.541 234 R N -0.308 120.030 120.500 -0.270 0.000 2.062 234 R HA -0.055 4.285 4.340 0.000 0.000 0.229 234 R C 2.320 178.760 176.300 0.233 0.000 1.128 234 R CA 1.404 57.534 56.100 0.050 0.000 0.960 234 R CB -0.414 29.893 30.300 0.012 0.000 0.855 234 R HN 0.235 nan 8.270 nan 0.000 0.432 235 F N 0.425 120.445 119.950 0.117 0.000 2.134 235 F HA -0.261 4.266 4.527 0.000 0.000 0.299 235 F C 2.239 178.070 175.800 0.052 0.000 1.097 235 F CA 1.409 59.469 58.000 0.099 0.000 1.264 235 F CB -0.328 38.756 39.000 0.139 0.000 1.001 235 F HN 0.013 nan 8.300 nan 0.000 0.479 236 Y N 1.019 121.410 120.300 0.151 0.000 2.165 236 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 236 Y C 2.550 178.384 175.900 -0.111 0.000 1.155 236 Y CA 2.895 61.026 58.100 0.051 0.000 1.164 236 Y CB -0.914 37.609 38.460 0.104 0.000 0.978 236 Y HN -0.013 nan 8.280 nan 0.000 0.513 237 R N -0.853 119.538 120.500 -0.181 0.000 2.062 237 R HA -0.042 4.298 4.340 0.000 0.000 0.226 237 R C 1.970 177.879 176.300 -0.652 0.000 1.125 237 R CA 1.773 57.593 56.100 -0.466 0.000 0.966 237 R CB -1.985 28.070 30.300 -0.407 0.000 0.861 237 R HN 0.630 nan 8.270 nan 0.000 0.433 238 Y N -0.716 119.322 120.300 -0.437 0.000 2.482 238 Y HA 0.268 4.819 4.550 0.000 0.000 0.270 238 Y C 2.052 177.448 175.900 -0.841 0.000 1.152 238 Y CA 0.571 58.258 58.100 -0.687 0.000 1.292 238 Y CB 0.837 38.678 38.460 -1.031 0.000 1.070 238 Y HN 0.081 nan 8.280 nan 0.000 0.528 239 M N -2.390 116.769 119.600 -0.735 0.000 2.532 239 M HA 0.322 4.802 4.480 0.000 0.000 0.244 239 M C 1.788 177.686 176.300 -0.670 0.000 1.390 239 M CA 0.719 55.481 55.300 -0.896 0.000 1.132 239 M CB -0.345 31.217 32.600 -1.730 0.000 1.466 239 M HN 0.167 nan 8.290 nan 0.000 0.550 240 G N 0.231 108.698 108.800 -0.556 0.000 3.371 240 G HA2 0.288 4.248 3.960 0.000 0.000 0.248 240 G HA3 0.288 4.248 3.960 0.000 0.000 0.248 240 G C 0.929 175.616 174.900 -0.355 0.000 1.161 240 G CA 0.558 45.459 45.100 -0.331 0.000 0.796 240 G HN 0.589 nan 8.290 nan 0.000 0.539 241 R N -0.141 120.124 120.500 -0.391 0.000 3.610 241 R HA -0.051 4.290 4.340 0.000 0.000 0.274 241 R C 1.841 177.889 176.300 -0.420 0.000 1.123 241 R CA 1.743 57.630 56.100 -0.355 0.000 0.747 241 R CB -2.625 27.533 30.300 -0.236 0.000 1.149 241 R HN 2.210 nan 8.270 nan 0.000 0.471 242 G N -1.949 106.451 108.800 -0.666 0.000 2.160 242 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 242 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 242 G C -0.097 174.322 174.900 -0.802 0.000 1.008 242 G CA 0.698 45.245 45.100 -0.923 0.000 0.724 242 G HN 1.201 nan 8.290 nan 0.000 0.514 243 E N -0.956 118.889 120.200 -0.591 0.000 2.222 243 E HA 0.469 4.819 4.350 0.000 0.000 0.267 243 E C 0.813 177.443 176.600 0.050 0.000 0.884 243 E CA -0.707 55.595 56.400 -0.163 0.000 0.764 243 E CB 1.816 31.454 29.700 -0.103 0.000 1.169 243 E HN 0.234 nan 8.360 nan 0.000 0.413 244 E N 1.151 121.496 120.200 0.242 0.000 2.028 244 E HA -0.187 4.163 4.350 0.000 0.000 0.191 244 E C 1.844 178.532 176.600 0.146 0.000 0.988 244 E CA 1.687 58.240 56.400 0.255 0.000 0.799 244 E CB 0.161 29.971 29.700 0.183 0.000 0.755 244 E HN 0.559 nan 8.360 nan 0.000 0.447 245 S N 0.009 115.764 115.700 0.090 0.000 2.359 245 S HA -0.193 4.277 4.470 0.000 0.000 0.224 245 S C 2.124 176.762 174.600 0.063 0.000 1.035 245 S CA 1.817 60.056 58.200 0.064 0.000 1.018 245 S CB -0.906 62.319 63.200 0.040 0.000 0.876 245 S HN 0.170 nan 8.310 nan 0.000 0.448 246 T N 2.192 116.770 114.554 0.040 0.000 2.674 246 T HA -0.094 4.256 4.350 0.000 0.000 0.265 246 T C 2.072 176.821 174.700 0.082 0.000 1.039 246 T CA 1.941 64.059 62.100 0.029 0.000 1.150 246 T CB -1.264 67.579 68.868 -0.041 0.000 0.864 246 T HN 0.580 nan 8.240 nan 0.000 0.427 247 T N 2.173 116.786 114.554 0.100 0.000 2.635 247 T HA -0.155 4.195 4.350 0.000 0.000 0.267 247 T C 2.305 177.144 174.700 0.232 0.000 1.040 247 T CA 1.879 64.106 62.100 0.211 0.000 1.156 247 T CB -0.913 68.135 68.868 0.300 0.000 0.863 247 T HN 0.435 nan 8.240 nan 0.000 0.430 248 T N 2.829 117.480 114.554 0.160 0.000 2.652 248 T HA -0.132 4.218 4.350 0.000 0.000 0.267 248 T C 2.054 176.813 174.700 0.097 0.000 1.039 248 T CA 1.255 63.423 62.100 0.113 0.000 1.153 248 T CB -0.475 68.445 68.868 0.087 0.000 0.863 248 T HN 0.349 nan 8.240 nan 0.000 0.428 249 N N 0.573 119.330 118.700 0.096 0.000 2.069 249 N HA -0.115 4.626 4.740 0.000 0.000 0.191 249 N C 1.622 177.183 175.510 0.085 0.000 1.031 249 N CA 1.220 54.312 53.050 0.071 0.000 0.852 249 N CB -0.753 37.769 38.487 0.059 0.000 1.018 249 N HN 0.465 nan 8.380 nan 0.000 0.423 250 Y N 1.856 122.175 120.300 0.031 0.000 2.081 250 Y HA -0.161 4.389 4.550 0.000 0.000 0.280 250 Y C 2.258 178.152 175.900 -0.010 0.000 1.163 250 Y CA 1.549 59.675 58.100 0.042 0.000 1.135 250 Y CB -0.484 38.042 38.460 0.110 0.000 0.970 250 Y HN -0.028 nan 8.280 nan 0.000 0.498 251 L N -0.648 120.677 121.223 0.169 0.000 2.093 251 L HA -0.206 4.134 4.340 0.000 0.000 0.208 251 L C 2.449 179.250 176.870 -0.113 0.000 1.085 251 L CA 1.298 56.075 54.840 -0.105 0.000 0.755 251 L CB -0.589 41.336 42.059 -0.225 0.000 0.904 251 L HN 0.251 nan 8.230 nan 0.000 0.435 252 I N -0.272 120.272 120.570 -0.044 0.000 2.179 252 I HA -0.268 3.902 4.170 0.000 0.000 0.242 252 I C 2.594 178.676 176.117 -0.059 0.000 1.088 252 I CA 1.414 62.691 61.300 -0.038 0.000 1.357 252 I CB -0.263 37.731 38.000 -0.010 0.000 1.051 252 I HN 0.290 nan 8.210 nan 0.000 0.409 253 E N 0.563 120.714 120.200 -0.082 0.000 2.077 253 E HA -0.245 4.105 4.350 0.000 0.000 0.193 253 E C 2.251 178.772 176.600 -0.133 0.000 0.989 253 E CA 1.148 57.486 56.400 -0.104 0.000 0.800 253 E CB -0.162 29.463 29.700 -0.124 0.000 0.746 253 E HN 0.463 nan 8.360 nan 0.000 0.452 254 L N 1.134 122.235 121.223 -0.203 0.000 1.994 254 L HA -0.199 4.141 4.340 0.000 0.000 0.208 254 L C 2.259 179.094 176.870 -0.059 0.000 1.071 254 L CA 1.130 55.871 54.840 -0.165 0.000 0.745 254 L CB -0.132 41.807 42.059 -0.201 0.000 0.892 254 L HN 0.091 nan 8.230 nan 0.000 0.431 255 I N 0.236 120.772 120.570 -0.058 0.000 2.286 255 I HA -0.300 3.870 4.170 0.000 0.000 0.248 255 I C 2.220 178.334 176.117 -0.005 0.000 1.115 255 I CA 1.836 63.128 61.300 -0.014 0.000 1.392 255 I CB -1.483 36.510 38.000 -0.013 0.000 1.065 255 I HN 0.469 nan 8.210 nan 0.000 0.418 256 D N 0.866 121.255 120.400 -0.019 0.000 2.117 256 D HA -0.186 4.454 4.640 0.000 0.000 0.197 256 D C 2.373 178.678 176.300 0.008 0.000 0.987 256 D CA 1.349 55.345 54.000 -0.007 0.000 0.829 256 D CB 0.109 40.898 40.800 -0.017 0.000 0.961 256 D HN 0.186 nan 8.370 nan 0.000 0.460 257 R N -0.296 120.203 120.500 -0.001 0.000 2.092 257 R HA -0.030 4.310 4.340 0.000 0.000 0.231 257 R C 2.411 178.743 176.300 0.054 0.000 1.119 257 R CA 0.878 56.985 56.100 0.013 0.000 0.970 257 R CB -0.239 30.055 30.300 -0.010 0.000 0.864 257 R HN 0.170 nan 8.270 nan 0.000 0.440 258 V N 1.437 121.396 119.914 0.074 0.000 2.358 258 V HA -0.243 3.877 4.120 0.000 0.000 0.246 258 V C 1.882 178.113 176.094 0.228 0.000 1.047 258 V CA 2.133 64.526 62.300 0.155 0.000 1.035 258 V CB -0.498 31.410 31.823 0.142 0.000 0.658 258 V HN 0.299 nan 8.190 nan 0.000 0.452 259 D N 0.164 120.637 120.400 0.122 0.000 2.123 259 D HA -0.214 4.426 4.640 0.000 0.000 0.196 259 D C 1.767 178.162 176.300 0.157 0.000 0.992 259 D CA 1.438 55.510 54.000 0.120 0.000 0.833 259 D CB -0.149 40.676 40.800 0.042 0.000 0.954 259 D HN 0.399 nan 8.370 nan 0.000 0.455 260 D N -0.207 120.255 120.400 0.104 0.000 2.123 260 D HA -0.150 4.490 4.640 0.000 0.000 0.196 260 D C 2.253 178.608 176.300 0.092 0.000 0.992 260 D CA 0.676 54.722 54.000 0.077 0.000 0.833 260 D CB -0.256 40.569 40.800 0.042 0.000 0.954 260 D HN 0.399 nan 8.370 nan 0.000 0.455 261 I N -0.053 120.588 120.570 0.118 0.000 2.142 261 I HA -0.317 3.853 4.170 0.000 0.000 0.240 261 I C 2.230 178.397 176.117 0.083 0.000 1.078 261 I CA 1.106 62.448 61.300 0.071 0.000 1.343 261 I CB -0.341 37.681 38.000 0.036 0.000 1.046 261 I HN -0.010 nan 8.210 nan 0.000 0.405 262 Y N 0.981 121.371 120.300 0.149 0.000 2.128 262 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 262 Y C 2.778 178.762 175.900 0.139 0.000 1.154 262 Y CA 1.359 59.577 58.100 0.197 0.000 1.149 262 Y CB -0.345 38.194 38.460 0.132 0.000 0.976 262 Y HN 0.028 nan 8.280 nan 0.000 0.505 263 R N 0.052 120.695 120.500 0.237 0.000 2.096 263 R HA -0.117 4.223 4.340 0.000 0.000 0.235 263 R C 1.314 177.644 176.300 0.050 0.000 1.127 263 R CA 1.171 57.356 56.100 0.142 0.000 0.968 263 R CB -0.929 29.425 30.300 0.090 0.000 0.861 263 R HN 0.418 nan 8.270 nan 0.000 0.440 264 N N 0.590 119.293 118.700 0.006 0.000 2.461 264 N HA -0.030 4.710 4.740 0.000 0.000 0.188 264 N C -0.178 175.250 175.510 -0.138 0.000 1.134 264 N CA 0.411 53.434 53.050 -0.045 0.000 0.878 264 N CB 0.175 38.644 38.487 -0.030 0.000 0.972 264 N HN 0.089 nan 8.380 nan 0.000 0.456 265 T N 1.052 115.454 114.554 -0.255 0.000 2.761 265 T HA 0.387 4.737 4.350 0.000 0.000 0.296 265 T C 0.273 174.551 174.700 -0.704 0.000 0.934 265 T CA -0.497 61.245 62.100 -0.596 0.000 1.091 265 T CB 1.311 69.537 68.868 -1.071 0.000 0.896 265 T HN 0.074 nan 8.240 nan 0.000 0.515 266 A N 3.402 125.943 122.820 -0.465 0.000 2.478 266 A HA 0.367 4.687 4.320 0.000 0.000 0.327 266 A C 0.671 178.108 177.584 -0.243 0.000 1.431 266 A CA -0.887 51.002 52.037 -0.246 0.000 1.014 266 A CB -0.247 18.704 19.000 -0.082 0.000 1.143 266 A HN 1.103 nan 8.150 nan 0.000 0.532 267 W N 1.200 122.604 121.300 0.174 0.000 2.424 267 W HA -0.131 4.529 4.660 0.000 0.000 0.264 267 W C 0.918 177.323 176.519 -0.190 0.000 1.229 267 W CA 1.179 58.594 57.345 0.116 0.000 1.208 267 W CB 0.110 29.798 29.460 0.380 0.000 1.127 267 W HN 0.820 nan 8.180 nan 0.000 0.588 268 D N -1.753 118.589 120.400 -0.096 0.000 2.479 268 D HA -0.023 4.617 4.640 0.000 0.000 0.218 268 D C 0.322 176.530 176.300 -0.154 0.000 1.177 268 D CA -0.055 53.734 54.000 -0.352 0.000 0.830 268 D CB -1.193 39.287 40.800 -0.532 0.000 1.014 268 D HN 0.048 nan 8.370 nan 0.000 0.503 269 N N -0.260 118.385 118.700 -0.092 0.000 2.708 269 N HA -0.215 4.525 4.740 0.000 0.000 0.251 269 N C 0.385 175.874 175.510 -0.034 0.000 1.123 269 N CA 1.041 54.050 53.050 -0.068 0.000 0.739 269 N CB -1.142 37.303 38.487 -0.070 0.000 1.113 269 N HN 0.557 nan 8.380 nan 0.000 0.561 270 A N 0.019 122.837 122.820 -0.003 0.000 2.611 270 A HA 0.743 5.063 4.320 0.000 0.000 0.208 270 A C 1.337 178.956 177.584 0.059 0.000 1.958 270 A CA 0.715 52.768 52.037 0.027 0.000 1.718 270 A CB -0.213 18.808 19.000 0.037 0.000 1.357 270 A HN 0.261 nan 8.150 nan 0.000 0.428 271 G N -1.288 107.582 108.800 0.116 0.000 3.969 271 G HA2 0.387 4.347 3.960 0.000 0.000 0.291 271 G HA3 0.387 4.347 3.960 0.000 0.000 0.291 271 G C -0.426 174.614 174.900 0.233 0.000 1.016 271 G CA 0.024 45.204 45.100 0.134 0.000 0.819 271 G HN 0.294 nan 8.290 nan 0.000 0.493 272 F N 3.463 123.500 119.950 0.146 0.000 2.606 272 F HA 0.402 4.929 4.527 0.000 0.000 0.347 272 F C 0.977 176.991 175.800 0.356 0.000 1.207 272 F CA -0.872 57.303 58.000 0.292 0.000 1.306 272 F CB -0.103 39.103 39.000 0.343 0.000 1.657 272 F HN 0.067 nan 8.300 nan 0.000 0.606 273 K N 0.033 120.534 120.400 0.168 0.000 2.307 273 K HA 0.806 5.126 4.320 0.000 0.000 0.239 273 K C 0.630 177.304 176.600 0.123 0.000 1.083 273 K CA -0.551 55.815 56.287 0.132 0.000 0.913 273 K CB 1.001 33.514 32.500 0.022 0.000 1.322 273 K HN 0.247 nan 8.250 nan 0.000 0.514 274 G N -0.408 108.452 108.800 0.101 0.000 2.136 274 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 274 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 274 G C -0.940 173.930 174.900 -0.051 0.000 0.989 274 G CA 0.215 45.316 45.100 0.002 0.000 0.682 274 G HN 0.453 nan 8.290 nan 0.000 0.522 275 Y N 0.251 120.665 120.300 0.191 0.000 2.323 275 Y HA 0.592 5.143 4.550 0.000 0.000 0.331 275 Y C 1.081 177.152 175.900 0.286 0.000 1.092 275 Y CA 0.739 58.998 58.100 0.266 0.000 1.150 275 Y CB 1.964 40.678 38.460 0.425 0.000 1.200 275 Y HN 0.459 nan 8.280 nan 0.000 0.472 276 G N 1.897 110.846 108.800 0.247 0.000 2.588 276 G HA2 0.532 4.492 3.960 0.000 0.000 0.281 276 G HA3 0.532 4.492 3.960 0.000 0.000 0.281 276 G C -1.516 173.350 174.900 -0.057 0.000 1.223 276 G CA -0.619 44.548 45.100 0.112 0.000 0.871 276 G HN 0.696 nan 8.290 nan 0.000 0.492 277 I N -2.851 117.659 120.570 -0.100 0.000 3.108 277 I HA 0.921 5.091 4.170 0.000 0.000 0.312 277 I C -1.027 175.049 176.117 -0.069 0.000 1.095 277 I CA -1.040 60.190 61.300 -0.116 0.000 1.000 277 I CB 2.555 40.457 38.000 -0.163 0.000 1.229 277 I HN 0.657 nan 8.210 nan 0.000 0.454 278 Q N 2.345 122.112 119.800 -0.055 0.000 2.468 278 Q HA 0.468 4.808 4.340 0.000 0.000 0.263 278 Q C -1.917 174.074 176.000 -0.014 0.000 0.979 278 Q CA -0.619 55.165 55.803 -0.031 0.000 0.932 278 Q CB 2.699 31.416 28.738 -0.035 0.000 1.462 278 Q HN 0.766 nan 8.270 nan 0.000 0.403 279 I N 3.307 123.877 120.570 -0.000 0.000 2.533 279 I HA -0.000 4.170 4.170 0.000 0.000 0.284 279 I C 1.230 177.355 176.117 0.013 0.000 1.109 279 I CA 0.458 61.768 61.300 0.017 0.000 1.412 279 I CB 0.831 38.843 38.000 0.021 0.000 1.396 279 I HN 0.798 nan 8.210 nan 0.000 0.543 280 E N 5.043 125.253 120.200 0.018 0.000 2.127 280 E HA 0.031 4.382 4.350 0.000 0.000 0.191 280 E C 0.459 177.072 176.600 0.021 0.000 0.964 280 E CA 0.510 56.918 56.400 0.013 0.000 0.832 280 E CB 0.621 30.325 29.700 0.008 0.000 0.790 280 E HN 0.665 nan 8.360 nan 0.000 0.465 281 Q N 0.462 120.283 119.800 0.035 0.000 2.340 281 Q HA 0.402 4.742 4.340 0.000 0.000 0.276 281 Q C -1.645 174.392 176.000 0.062 0.000 1.048 281 Q CA -0.503 55.326 55.803 0.042 0.000 0.832 281 Q CB 1.902 30.664 28.738 0.039 0.000 1.373 281 Q HN 0.122 nan 8.270 nan 0.000 0.409 282 I N 2.077 122.684 120.570 0.062 0.000 2.378 282 I HA 0.601 4.771 4.170 0.000 0.000 0.291 282 I C -0.020 176.147 176.117 0.083 0.000 0.992 282 I CA -0.405 60.940 61.300 0.076 0.000 1.154 282 I CB 1.734 39.771 38.000 0.062 0.000 1.315 282 I HN 0.678 nan 8.210 nan 0.000 0.448 283 R N 6.694 127.259 120.500 0.109 0.000 2.388 283 R HA 0.764 5.104 4.340 0.000 0.000 0.314 283 R C -1.139 175.236 176.300 0.125 0.000 0.959 283 R CA -0.432 55.736 56.100 0.113 0.000 0.851 283 R CB 0.756 31.140 30.300 0.139 0.000 1.168 283 R HN 0.669 nan 8.270 nan 0.000 0.472 284 I N 3.198 123.821 120.570 0.088 0.000 2.321 284 I HA 0.375 4.545 4.170 0.000 0.000 0.291 284 I C -0.113 176.003 176.117 -0.002 0.000 0.998 284 I CA -0.783 60.561 61.300 0.075 0.000 1.227 284 I CB 1.897 39.945 38.000 0.080 0.000 1.368 284 I HN 0.484 nan 8.210 nan 0.000 0.466 285 L N 7.388 128.625 121.223 0.023 0.000 2.272 285 L HA 0.363 4.704 4.340 0.000 0.000 0.284 285 L C 1.077 177.854 176.870 -0.155 0.000 1.045 285 L CA -0.501 54.328 54.840 -0.017 0.000 0.842 285 L CB 0.622 42.735 42.059 0.089 0.000 1.224 285 L HN 0.640 nan 8.230 nan 0.000 0.430 286 K N 1.800 121.973 120.400 -0.378 0.000 2.148 286 K HA 0.003 4.323 4.320 0.000 0.000 0.204 286 K C 0.998 177.477 176.600 -0.201 0.000 1.050 286 K CA 1.123 56.976 56.287 -0.724 0.000 0.942 286 K CB 0.110 32.222 32.500 -0.646 0.000 0.724 286 K HN 0.762 nan 8.250 nan 0.000 0.446 287 S N 1.280 116.928 115.700 -0.088 0.000 2.570 287 S HA 0.506 4.976 4.470 0.000 0.000 0.286 287 S C -2.775 171.755 174.600 -0.116 0.000 1.099 287 S CA -1.998 56.173 58.200 -0.047 0.000 0.913 287 S CB 1.147 64.309 63.200 -0.062 0.000 1.085 287 S HN -0.269 nan 8.310 nan 0.000 0.480 288 P HA 0.277 nan 4.420 nan 0.000 0.269 288 P C -0.878 176.287 177.300 -0.225 0.000 1.217 288 P CA -0.162 62.658 63.100 -0.467 0.000 0.783 288 P CB 0.355 31.698 31.700 -0.594 0.000 0.898 289 Q N 1.043 120.724 119.800 -0.199 0.000 2.279 289 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 289 Q C -0.127 175.781 176.000 -0.152 0.000 0.937 289 Q CA -0.119 55.532 55.803 -0.252 0.000 0.933 289 Q CB -0.193 28.199 28.738 -0.577 0.000 1.189 289 Q HN 0.472 nan 8.270 nan 0.000 0.417 290 E N 2.386 122.513 120.200 -0.122 0.000 2.344 290 E HA 0.470 4.820 4.350 0.000 0.000 0.270 290 E C -0.539 176.038 176.600 -0.039 0.000 1.021 290 E CA 0.137 56.499 56.400 -0.064 0.000 0.887 290 E CB 0.484 30.153 29.700 -0.052 0.000 0.997 290 E HN 0.739 nan 8.360 nan 0.000 0.429 291 V N -0.445 119.469 119.914 0.000 0.000 2.680 291 V HA 0.682 4.802 4.120 0.000 0.000 0.309 291 V C 0.017 176.127 176.094 0.026 0.000 1.052 291 V CA -1.486 60.833 62.300 0.031 0.000 0.908 291 V CB 1.527 33.392 31.823 0.071 0.000 1.001 291 V HN 0.708 nan 8.190 nan 0.000 0.431 292 K N 2.824 123.242 120.400 0.031 0.000 2.219 292 K HA 0.388 4.708 4.320 0.000 0.000 0.258 292 K C -2.495 174.119 176.600 0.024 0.000 1.008 292 K CA -1.412 54.890 56.287 0.025 0.000 0.928 292 K CB 0.399 32.914 32.500 0.026 0.000 0.983 292 K HN 0.550 nan 8.250 nan 0.000 0.484 293 P HA -0.017 nan 4.420 nan 0.000 0.265 293 P C 0.458 177.769 177.300 0.019 0.000 1.222 293 P CA 0.692 63.804 63.100 0.020 0.000 0.767 293 P CB 0.556 32.266 31.700 0.016 0.000 0.801 294 G N 2.599 111.411 108.800 0.021 0.000 2.345 294 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 294 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 294 G C 0.265 175.157 174.900 -0.014 0.000 1.058 294 G CA 0.139 45.246 45.100 0.013 0.000 0.632 294 G HN 0.700 nan 8.290 nan 0.000 0.508 295 E N 1.944 122.144 120.200 0.001 0.000 2.404 295 E HA 0.493 4.843 4.350 0.000 0.000 0.261 295 E C 0.253 176.860 176.600 0.013 0.000 1.074 295 E CA 0.170 56.573 56.400 0.005 0.000 0.917 295 E CB 0.351 30.077 29.700 0.044 0.000 0.965 295 E HN 0.663 nan 8.360 nan 0.000 0.433 296 K N 2.400 122.814 120.400 0.023 0.000 2.482 296 K HA 0.442 4.762 4.320 0.000 0.000 0.257 296 K C -1.066 175.700 176.600 0.277 0.000 0.969 296 K CA -1.010 55.343 56.287 0.110 0.000 0.842 296 K CB 1.889 34.365 32.500 -0.041 0.000 1.359 296 K HN 0.605 nan 8.250 nan 0.000 0.441 297 H N 1.078 120.314 119.070 0.276 0.000 2.930 297 H HA 0.087 4.644 4.556 0.000 0.000 0.371 297 H C -0.163 175.357 175.328 0.321 0.000 1.169 297 H CA -0.644 55.557 56.048 0.256 0.000 1.157 297 H CB 1.485 31.314 29.762 0.112 0.000 1.789 297 H HN 0.838 nan 8.280 nan 0.000 0.547 298 Y N 2.709 122.975 120.300 -0.057 0.000 2.293 298 Y HA -0.088 4.463 4.550 0.000 0.000 0.291 298 Y C 1.240 177.251 175.900 0.186 0.000 1.137 298 Y CA 1.434 59.462 58.100 -0.119 0.000 1.202 298 Y CB -0.236 38.138 38.460 -0.143 0.000 0.990 298 Y HN 0.346 nan 8.280 nan 0.000 0.537 299 N N 1.192 119.786 118.700 -0.177 0.000 2.268 299 N HA 0.066 4.806 4.740 0.000 0.000 0.204 299 N C 0.200 175.863 175.510 0.255 0.000 1.124 299 N CA -0.131 52.944 53.050 0.041 0.000 0.838 299 N CB -0.305 38.046 38.487 -0.227 0.000 0.994 299 N HN 0.584 nan 8.380 nan 0.000 0.489 300 M N -1.530 118.273 119.600 0.338 0.000 2.226 300 M HA 0.329 4.809 4.480 0.000 0.000 0.324 300 M C 1.068 177.543 176.300 0.293 0.000 1.112 300 M CA 0.019 55.469 55.300 0.250 0.000 1.176 300 M CB 1.029 33.809 32.600 0.300 0.000 1.430 300 M HN -0.059 nan 8.290 nan 0.000 0.462 301 A N 2.037 124.920 122.820 0.105 0.000 1.930 301 A HA 0.126 4.446 4.320 0.000 0.000 0.217 301 A C 1.413 179.138 177.584 0.235 0.000 1.175 301 A CA 1.968 54.075 52.037 0.116 0.000 0.627 301 A CB -0.959 18.044 19.000 0.003 0.000 0.815 301 A HN 0.925 nan 8.150 nan 0.000 0.443 302 K N -0.073 120.434 120.400 0.178 0.000 2.090 302 K HA 0.624 4.944 4.320 0.000 0.000 0.250 302 K C 0.108 176.773 176.600 0.108 0.000 1.004 302 K CA 0.024 56.385 56.287 0.123 0.000 0.919 302 K CB 0.225 32.757 32.500 0.053 0.000 1.045 302 K HN 0.328 nan 8.250 nan 0.000 0.471 303 S N -0.613 115.074 115.700 -0.022 0.000 2.632 303 S HA 0.593 5.063 4.470 0.000 0.000 0.271 303 S C -1.064 173.198 174.600 -0.563 0.000 1.260 303 S CA -0.325 57.726 58.200 -0.249 0.000 1.010 303 S CB 0.359 63.516 63.200 -0.070 0.000 0.965 303 S HN 0.561 nan 8.310 nan 0.000 0.534 304 Y N 2.626 122.138 120.300 -1.314 0.000 2.421 304 Y HA 0.406 4.956 4.550 0.000 0.000 0.339 304 Y C -2.181 173.422 175.900 -0.495 0.000 0.996 304 Y CA -1.999 55.493 58.100 -1.013 0.000 1.046 304 Y CB 2.159 39.717 38.460 -1.502 0.000 1.226 304 Y HN 0.411 nan 8.280 nan 0.000 0.445 305 P HA -0.043 nan 4.420 nan 0.000 0.226 305 P C -0.275 176.639 177.300 -0.642 0.000 1.161 305 P CA 0.826 63.205 63.100 -1.201 0.000 0.804 305 P CB 0.518 31.726 31.700 -0.820 0.000 0.829 306 N N 1.017 119.504 118.700 -0.355 0.000 2.420 306 N HA 0.024 4.764 4.740 0.000 0.000 0.249 306 N C 0.937 176.345 175.510 -0.170 0.000 1.033 306 N CA 0.051 52.973 53.050 -0.214 0.000 0.944 306 N CB 0.757 39.165 38.487 -0.131 0.000 1.113 306 N HN 0.014 nan 8.380 nan 0.000 0.502 307 E N 2.747 122.860 120.200 -0.145 0.000 2.110 307 E HA -0.233 4.117 4.350 0.000 0.000 0.193 307 E C 1.440 178.009 176.600 -0.052 0.000 0.988 307 E CA 1.570 57.916 56.400 -0.090 0.000 0.804 307 E CB 0.363 30.024 29.700 -0.065 0.000 0.745 307 E HN 0.775 nan 8.360 nan 0.000 0.458 308 E N 0.796 120.965 120.200 -0.051 0.000 2.110 308 E HA -0.116 4.234 4.350 0.000 0.000 0.193 308 E C 1.239 177.823 176.600 -0.027 0.000 0.988 308 E CA 1.629 58.010 56.400 -0.032 0.000 0.804 308 E CB -0.878 28.803 29.700 -0.032 0.000 0.745 308 E HN 0.335 nan 8.360 nan 0.000 0.458 309 K N 1.204 121.584 120.400 -0.034 0.000 2.218 309 K HA 0.342 4.662 4.320 0.000 0.000 0.276 309 K C 0.681 177.271 176.600 -0.018 0.000 1.022 309 K CA 0.214 56.487 56.287 -0.025 0.000 0.946 309 K CB 0.457 32.945 32.500 -0.021 0.000 1.000 309 K HN 0.307 nan 8.250 nan 0.000 0.468 310 D N 0.286 120.669 120.400 -0.029 0.000 2.190 310 D HA -0.070 4.570 4.640 0.000 0.000 0.200 310 D C 0.600 176.881 176.300 -0.031 0.000 0.992 310 D CA 2.221 56.195 54.000 -0.044 0.000 0.854 310 D CB 0.173 40.915 40.800 -0.096 0.000 0.936 310 D HN 0.843 nan 8.370 nan 0.000 0.462 311 A N -1.488 121.326 122.820 -0.009 0.000 2.386 311 A HA 0.533 4.853 4.320 0.000 0.000 0.308 311 A C -1.097 176.645 177.584 0.265 0.000 1.128 311 A CA -0.791 51.285 52.037 0.065 0.000 0.789 311 A CB 0.463 19.375 19.000 -0.146 0.000 1.325 311 A HN 0.205 nan 8.150 nan 0.000 0.437 312 W N 0.509 121.920 121.300 0.184 0.000 2.049 312 W HA 0.253 4.913 4.660 0.001 0.000 0.356 312 W C 0.781 177.452 176.519 0.253 0.000 1.323 312 W CA 0.632 58.117 57.345 0.234 0.000 1.336 312 W CB 0.428 30.061 29.460 0.290 0.000 1.176 312 W HN 0.676 nan 8.180 nan 0.000 0.623 313 D N 1.168 121.828 120.400 0.433 0.000 2.383 313 D HA -0.060 4.581 4.640 0.000 0.000 0.252 313 D C 1.029 177.462 176.300 0.222 0.000 1.166 313 D CA -0.004 54.146 54.000 0.251 0.000 0.879 313 D CB 1.694 42.596 40.800 0.170 0.000 1.164 313 D HN 0.283 nan 8.370 nan 0.000 0.462 314 V N 5.496 125.375 119.914 -0.058 0.000 2.287 314 V HA -0.242 3.879 4.120 0.000 0.000 0.248 314 V C 2.462 178.433 176.094 -0.205 0.000 1.053 314 V CA 1.845 63.894 62.300 -0.417 0.000 1.027 314 V CB -0.309 30.914 31.823 -1.000 0.000 0.646 314 V HN 0.628 nan 8.190 nan 0.000 0.447 315 K N -1.088 119.252 120.400 -0.100 0.000 2.032 315 K HA -0.200 4.120 4.320 0.000 0.000 0.209 315 K C 2.178 178.809 176.600 0.053 0.000 1.048 315 K CA 2.256 58.523 56.287 -0.033 0.000 0.927 315 K CB -0.268 32.233 32.500 0.001 0.000 0.712 315 K HN 0.470 nan 8.250 nan 0.000 0.441 316 M N 0.305 119.995 119.600 0.150 0.000 2.159 316 M HA -0.191 4.289 4.480 0.000 0.000 0.263 316 M C 2.251 178.721 176.300 0.283 0.000 1.063 316 M CA 1.109 56.582 55.300 0.289 0.000 1.110 316 M CB -0.298 32.576 32.600 0.456 0.000 1.374 316 M HN 0.140 nan 8.290 nan 0.000 0.411 317 L N 0.522 121.846 121.223 0.169 0.000 2.056 317 L HA -0.134 4.206 4.340 0.000 0.000 0.207 317 L C 2.146 178.890 176.870 -0.211 0.000 1.078 317 L CA 1.492 56.152 54.840 -0.300 0.000 0.749 317 L CB -0.657 41.194 42.059 -0.348 0.000 0.901 317 L HN 0.182 nan 8.230 nan 0.000 0.433 318 L N -0.191 120.955 121.223 -0.128 0.000 2.093 318 L HA -0.189 4.151 4.340 0.000 0.000 0.208 318 L C 2.482 179.396 176.870 0.074 0.000 1.085 318 L CA 2.088 56.867 54.840 -0.102 0.000 0.755 318 L CB -0.730 41.164 42.059 -0.274 0.000 0.904 318 L HN 0.555 nan 8.230 nan 0.000 0.435 319 E N -1.192 119.076 120.200 0.112 0.000 2.051 319 E HA -0.313 4.037 4.350 0.000 0.000 0.192 319 E C 2.187 178.848 176.600 0.102 0.000 0.991 319 E CA 1.281 57.767 56.400 0.143 0.000 0.799 319 E CB -0.130 29.633 29.700 0.105 0.000 0.748 319 E HN 0.534 nan 8.360 nan 0.000 0.449 320 Q N -0.110 119.728 119.800 0.063 0.000 2.084 320 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 320 Q C 1.825 177.878 176.000 0.088 0.000 0.978 320 Q CA 1.861 57.707 55.803 0.070 0.000 0.844 320 Q CB -0.577 28.157 28.738 -0.006 0.000 0.898 320 Q HN 0.438 nan 8.270 nan 0.000 0.426 321 F N 0.189 120.021 119.950 -0.196 0.000 2.095 321 F HA -0.190 4.338 4.527 0.000 0.000 0.298 321 F C 2.138 177.791 175.800 -0.244 0.000 1.104 321 F CA 1.934 59.671 58.000 -0.439 0.000 1.232 321 F CB -0.744 37.909 39.000 -0.579 0.000 0.987 321 F HN 0.026 nan 8.300 nan 0.000 0.475 322 S N 0.376 115.965 115.700 -0.185 0.000 2.383 322 S HA -0.230 4.240 4.470 0.000 0.000 0.229 322 S C 1.834 176.372 174.600 -0.104 0.000 1.030 322 S CA 1.502 59.606 58.200 -0.159 0.000 1.002 322 S CB -0.957 62.297 63.200 0.090 0.000 0.829 322 S HN 0.551 nan 8.310 nan 0.000 0.467 323 F N 2.806 122.670 119.950 -0.144 0.000 2.060 323 F HA -0.135 4.392 4.527 0.000 0.000 0.295 323 F C 1.930 177.667 175.800 -0.104 0.000 1.120 323 F CA 1.638 59.575 58.000 -0.105 0.000 1.205 323 F CB -0.409 38.547 39.000 -0.073 0.000 0.986 323 F HN 0.081 nan 8.300 nan 0.000 0.470 324 D N 0.341 120.684 120.400 -0.096 0.000 2.178 324 D HA -0.149 4.491 4.640 0.000 0.000 0.201 324 D C 1.979 178.177 176.300 -0.170 0.000 0.980 324 D CA 1.311 55.233 54.000 -0.130 0.000 0.842 324 D CB -0.215 40.579 40.800 -0.011 0.000 0.948 324 D HN 0.346 nan 8.370 nan 0.000 0.472 325 I N 0.467 120.830 120.570 -0.345 0.000 3.883 325 I HA 0.088 4.258 4.170 0.000 0.000 0.326 325 I C 1.942 177.905 176.117 -0.256 0.000 1.283 325 I CA -0.082 61.000 61.300 -0.363 0.000 1.161 325 I CB -0.032 37.499 38.000 -0.782 0.000 1.012 325 I HN -0.176 nan 8.210 nan 0.000 0.421 326 A N 0.460 123.166 122.820 -0.190 0.000 1.896 326 A HA -0.296 4.024 4.320 0.000 0.000 0.220 326 A C 2.127 179.688 177.584 -0.039 0.000 1.206 326 A CA 2.280 54.319 52.037 0.003 0.000 0.647 326 A CB -0.599 18.395 19.000 -0.010 0.000 0.828 326 A HN 0.433 nan 8.150 nan 0.000 0.455 327 E N 0.003 120.155 120.200 -0.079 0.000 2.038 327 E HA -0.184 4.166 4.350 0.000 0.000 0.195 327 E C 2.035 178.558 176.600 -0.128 0.000 1.000 327 E CA 1.756 58.107 56.400 -0.081 0.000 0.803 327 E CB -0.304 29.360 29.700 -0.061 0.000 0.750 327 E HN 0.791 nan 8.360 nan 0.000 0.448 328 E N 0.108 120.236 120.200 -0.120 0.000 2.072 328 E HA -0.083 4.267 4.350 0.000 0.000 0.190 328 E C 2.107 178.609 176.600 -0.163 0.000 0.982 328 E CA 0.842 57.175 56.400 -0.112 0.000 0.803 328 E CB -0.182 29.480 29.700 -0.063 0.000 0.755 328 E HN 0.259 nan 8.360 nan 0.000 0.453 329 A N 1.843 124.535 122.820 -0.214 0.000 1.972 329 A HA -0.204 4.116 4.320 0.000 0.000 0.219 329 A C 2.337 179.667 177.584 -0.422 0.000 1.169 329 A CA 1.807 53.700 52.037 -0.240 0.000 0.635 329 A CB -0.678 18.208 19.000 -0.190 0.000 0.810 329 A HN 0.323 nan 8.150 nan 0.000 0.446 330 S N -0.293 114.986 115.700 -0.702 0.000 2.440 330 S HA -0.156 4.314 4.470 0.000 0.000 0.238 330 S C 1.548 175.902 174.600 -0.411 0.000 1.010 330 S CA 1.642 59.276 58.200 -0.943 0.000 0.972 330 S CB -0.281 62.442 63.200 -0.795 0.000 0.774 330 S HN 0.640 nan 8.310 nan 0.000 0.501 331 K N 0.632 120.880 120.400 -0.254 0.000 2.361 331 K HA 0.266 4.586 4.320 0.000 0.000 0.194 331 K C 0.208 176.754 176.600 -0.092 0.000 1.032 331 K CA 0.277 56.482 56.287 -0.137 0.000 1.048 331 K CB 0.989 33.430 32.500 -0.099 0.000 0.842 331 K HN 0.501 nan 8.250 nan 0.000 0.526 332 V N -3.328 116.529 119.914 -0.095 0.000 2.960 332 V HA 0.207 4.327 4.120 0.000 0.000 0.315 332 V C 1.222 177.301 176.094 -0.025 0.000 1.087 332 V CA -1.347 60.926 62.300 -0.044 0.000 0.982 332 V CB 1.278 33.087 31.823 -0.023 0.000 1.039 332 V HN 0.132 nan 8.190 nan 0.000 0.437 333 c N 2.138 120.740 118.600 0.004 0.000 2.413 333 c HA 0.194 4.764 4.570 0.000 0.000 0.276 333 c C 0.692 174.802 174.090 0.033 0.000 1.236 333 c CA 1.044 57.391 56.329 0.030 0.000 1.735 333 c CB -1.338 41.185 42.510 0.020 0.000 2.031 333 c HN 0.716 nan 8.230 nan 0.000 0.474 334 L N -0.516 120.730 121.223 0.039 0.000 2.465 334 L HA 0.625 4.965 4.340 0.000 0.000 0.257 334 L C -0.671 176.260 176.870 0.102 0.000 0.988 334 L CA -0.321 54.569 54.840 0.083 0.000 0.827 334 L CB 1.820 43.948 42.059 0.115 0.000 1.397 334 L HN 0.144 nan 8.230 nan 0.000 0.410 335 A N 0.491 123.394 122.820 0.139 0.000 2.331 335 A HA 0.731 5.051 4.320 0.000 0.000 0.320 335 A C -1.620 176.147 177.584 0.304 0.000 1.138 335 A CA -0.312 51.840 52.037 0.192 0.000 0.790 335 A CB 0.925 19.980 19.000 0.090 0.000 1.206 335 A HN 0.793 nan 8.150 nan 0.000 0.470 336 H N 1.311 120.489 119.070 0.180 0.000 2.609 336 H HA 0.570 5.126 4.556 0.000 0.000 0.344 336 H C -1.193 173.984 175.328 -0.252 0.000 1.040 336 H CA -0.491 55.531 56.048 -0.043 0.000 1.216 336 H CB 1.409 31.112 29.762 -0.098 0.000 1.529 336 H HN 0.651 nan 8.280 nan 0.000 0.519 337 L N 5.537 126.158 121.223 -1.003 0.000 2.276 337 L HA 0.413 4.753 4.340 0.000 0.000 0.286 337 L C -1.631 174.790 176.870 -0.748 0.000 1.061 337 L CA 0.024 54.236 54.840 -1.047 0.000 0.807 337 L CB -0.062 40.942 42.059 -1.758 0.000 1.177 337 L HN 0.536 nan 8.230 nan 0.000 0.429 338 F N 4.103 123.870 119.950 -0.304 0.000 2.402 338 F HA 0.559 5.086 4.527 0.000 0.000 0.355 338 F C 0.625 176.306 175.800 -0.197 0.000 1.123 338 F CA -0.211 57.598 58.000 -0.318 0.000 1.021 338 F CB 1.860 40.439 39.000 -0.701 0.000 1.160 338 F HN 0.558 nan 8.300 nan 0.000 0.451 339 T N 2.136 116.774 114.554 0.139 0.000 2.858 339 T HA 0.455 4.805 4.350 0.000 0.000 0.285 339 T C -1.899 173.030 174.700 0.382 0.000 1.052 339 T CA -0.433 61.806 62.100 0.230 0.000 1.009 339 T CB 1.093 69.996 68.868 0.059 0.000 1.241 339 T HN 0.427 nan 8.240 nan 0.000 0.542 340 Y N 1.686 122.038 120.300 0.087 0.000 2.544 340 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 340 Y C -0.669 175.129 175.900 -0.171 0.000 1.089 340 Y CA -0.416 57.676 58.100 -0.013 0.000 1.230 340 Y CB 0.397 38.858 38.460 0.002 0.000 1.101 340 Y HN 0.545 nan 8.280 nan 0.000 0.641 341 Q N 2.055 121.572 119.800 -0.471 0.000 2.347 341 Q HA 0.240 4.580 4.340 0.000 0.000 0.271 341 Q C -1.583 173.954 176.000 -0.771 0.000 1.064 341 Q CA -1.082 54.366 55.803 -0.591 0.000 0.800 341 Q CB 2.418 30.739 28.738 -0.696 0.000 1.304 341 Q HN 0.344 nan 8.270 nan 0.000 0.438 342 D N 2.364 122.433 120.400 -0.551 0.000 2.494 342 D HA 0.201 4.841 4.640 0.000 0.000 0.217 342 D C -0.927 175.181 176.300 -0.319 0.000 1.153 342 D CA -0.266 53.476 54.000 -0.431 0.000 0.954 342 D CB -0.042 40.575 40.800 -0.306 0.000 1.034 342 D HN 0.186 nan 8.370 nan 0.000 0.518 343 F N 1.257 121.126 119.950 -0.135 0.000 2.496 343 F HA 0.134 4.661 4.527 0.000 0.000 0.344 343 F C 1.552 177.269 175.800 -0.138 0.000 1.155 343 F CA -0.377 57.566 58.000 -0.095 0.000 1.302 343 F CB 0.266 39.223 39.000 -0.073 0.000 1.159 343 F HN 0.197 nan 8.300 nan 0.000 0.595 344 D N 0.699 121.169 120.400 0.117 0.000 2.378 344 D HA 0.160 4.800 4.640 0.000 0.000 0.238 344 D C 0.420 176.712 176.300 -0.014 0.000 1.180 344 D CA 0.633 54.644 54.000 0.018 0.000 0.895 344 D CB 0.281 41.103 40.800 0.037 0.000 1.192 344 D HN 0.548 nan 8.370 nan 0.000 0.438 345 M N 1.006 120.591 119.600 -0.024 0.000 2.682 345 M HA -0.259 4.221 4.480 0.000 0.000 0.196 345 M C 0.846 177.144 176.300 -0.004 0.000 0.542 345 M CA 0.785 56.095 55.300 0.016 0.000 0.593 345 M CB -1.556 31.061 32.600 0.029 0.000 2.183 345 M HN 0.756 nan 8.290 nan 0.000 0.663 346 G N -0.323 108.360 108.800 -0.195 0.000 2.198 346 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 346 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 346 G C 0.009 174.881 174.900 -0.047 0.000 1.025 346 G CA 0.464 45.444 45.100 -0.199 0.000 0.769 346 G HN 0.529 nan 8.290 nan 0.000 0.507 347 T N 0.032 114.577 114.554 -0.015 0.000 2.870 347 T HA 0.470 4.820 4.350 0.000 0.000 0.300 347 T C 1.695 176.477 174.700 0.136 0.000 0.989 347 T CA 0.382 62.501 62.100 0.033 0.000 1.139 347 T CB 1.209 70.070 68.868 -0.012 0.000 0.920 347 T HN 0.245 nan 8.240 nan 0.000 0.537 348 L N 2.105 123.388 121.223 0.100 0.000 2.685 348 L HA 0.470 4.810 4.340 0.000 0.000 0.235 348 L C 1.254 178.222 176.870 0.163 0.000 1.070 348 L CA -0.030 54.902 54.840 0.153 0.000 0.888 348 L CB 0.387 42.499 42.059 0.088 0.000 1.203 348 L HN 0.775 nan 8.230 nan 0.000 0.499 349 G N -0.520 108.308 108.800 0.046 0.000 2.600 349 G HA2 0.593 4.553 3.960 0.000 0.000 0.293 349 G HA3 0.593 4.553 3.960 0.000 0.000 0.293 349 G C -2.443 172.399 174.900 -0.097 0.000 1.408 349 G CA -0.318 44.776 45.100 -0.009 0.000 0.782 349 G HN -0.203 nan 8.290 nan 0.000 0.482 350 L N -0.647 120.492 121.223 -0.140 0.000 2.582 350 L HA 0.916 5.256 4.340 0.000 0.000 0.257 350 L C -0.669 176.066 176.870 -0.226 0.000 0.974 350 L CA 0.062 54.787 54.840 -0.191 0.000 0.851 350 L CB 2.035 43.909 42.059 -0.309 0.000 1.424 350 L HN 1.818 nan 8.230 nan 0.000 0.412 351 A N 1.760 124.429 122.820 -0.251 0.000 2.605 351 A HA 0.733 5.053 4.320 0.000 0.000 0.294 351 A C -2.142 175.269 177.584 -0.289 0.000 1.062 351 A CA -0.481 51.402 52.037 -0.258 0.000 0.682 351 A CB 0.879 19.915 19.000 0.059 0.000 1.278 351 A HN 0.476 nan 8.150 nan 0.000 0.410 352 Y N 0.115 120.420 120.300 0.009 0.000 2.354 352 Y HA 0.607 5.157 4.550 0.000 0.000 0.322 352 Y C 1.552 177.475 175.900 0.039 0.000 1.253 352 Y CA 0.523 58.615 58.100 -0.012 0.000 1.272 352 Y CB 1.595 40.041 38.460 -0.023 0.000 1.255 352 Y HN 1.614 nan 8.280 nan 0.000 0.500 353 G N -0.267 108.653 108.800 0.200 0.000 2.380 353 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 353 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 353 G C 0.841 175.806 174.900 0.108 0.000 1.001 353 G CA -0.082 45.104 45.100 0.143 0.000 0.668 353 G HN 1.227 nan 8.290 nan 0.000 0.483 354 G N 0.244 109.103 108.800 0.098 0.000 3.735 354 G HA2 0.561 4.521 3.960 0.000 0.000 0.283 354 G HA3 0.561 4.521 3.960 0.000 0.000 0.283 354 G C 0.239 175.120 174.900 -0.032 0.000 1.007 354 G CA 1.370 46.522 45.100 0.087 0.000 0.821 354 G HN 1.612 nan 8.290 nan 0.000 0.505 355 S N 0.091 115.772 115.700 -0.033 0.000 2.538 355 S HA 0.635 5.105 4.470 0.000 0.000 0.288 355 S C -2.029 172.581 174.600 0.018 0.000 1.108 355 S CA -1.251 56.926 58.200 -0.039 0.000 0.971 355 S CB 3.024 66.181 63.200 -0.072 0.000 1.041 355 S HN -0.074 nan 8.310 nan 0.000 0.483 356 P HA 0.092 nan 4.420 nan 0.000 0.245 356 P C -0.008 177.285 177.300 -0.013 0.000 1.212 356 P CA 0.309 63.407 63.100 -0.003 0.000 0.774 356 P CB -0.112 31.595 31.700 0.012 0.000 0.999 357 R N -2.015 118.477 120.500 -0.014 0.000 2.766 357 R HA 0.727 5.067 4.340 0.000 0.000 0.270 357 R C -0.927 175.369 176.300 -0.006 0.000 1.035 357 R CA -1.050 55.043 56.100 -0.012 0.000 0.911 357 R CB 0.443 30.735 30.300 -0.012 0.000 1.243 357 R HN -0.203 nan 8.270 nan 0.000 0.460 358 A N 0.949 123.773 122.820 0.006 0.000 2.466 358 A HA 0.183 4.503 4.320 0.000 0.000 0.238 358 A C -0.153 177.429 177.584 -0.004 0.000 1.074 358 A CA 0.461 52.509 52.037 0.019 0.000 0.774 358 A CB -0.673 18.342 19.000 0.025 0.000 1.015 358 A HN 0.940 nan 8.150 nan 0.000 0.498 359 N N -0.602 118.098 118.700 0.001 0.000 2.727 359 N HA -0.205 4.536 4.740 0.000 0.000 0.249 359 N C 0.292 175.768 175.510 -0.056 0.000 1.048 359 N CA 0.845 53.879 53.050 -0.027 0.000 0.714 359 N CB -1.573 36.888 38.487 -0.043 0.000 0.959 359 N HN 0.992 nan 8.380 nan 0.000 0.544 360 S N -1.139 114.530 115.700 -0.051 0.000 2.566 360 S HA 0.348 4.818 4.470 0.000 0.000 0.277 360 S C 0.198 174.733 174.600 -0.109 0.000 1.150 360 S CA -0.740 57.384 58.200 -0.127 0.000 1.032 360 S CB 0.354 63.506 63.200 -0.081 0.000 1.157 360 S HN 0.312 nan 8.310 nan 0.000 0.507 361 H N 0.639 119.702 119.070 -0.012 0.000 3.034 361 H HA 0.486 5.042 4.556 0.000 0.000 0.324 361 H C 1.254 176.532 175.328 -0.083 0.000 1.015 361 H CA 1.472 57.492 56.048 -0.047 0.000 1.429 361 H CB -0.509 29.110 29.762 -0.238 0.000 1.429 361 H HN 1.143 nan 8.280 nan 0.000 0.585 362 G N 1.121 109.993 108.800 0.120 0.000 2.587 362 G HA2 0.272 4.232 3.960 0.000 0.000 0.212 362 G HA3 0.272 4.232 3.960 0.000 0.000 0.212 362 G C 0.321 175.305 174.900 0.140 0.000 1.327 362 G CA -0.394 44.771 45.100 0.108 0.000 0.898 362 G HN 1.520 nan 8.290 nan 0.000 0.551 363 G N -2.349 106.557 108.800 0.177 0.000 2.632 363 G HA2 0.323 4.283 3.960 0.000 0.000 0.224 363 G HA3 0.323 4.283 3.960 0.000 0.000 0.224 363 G C 1.099 176.050 174.900 0.085 0.000 1.341 363 G CA 1.790 46.973 45.100 0.137 0.000 0.880 363 G HN 2.614 nan 8.290 nan 0.000 0.566 364 V N -2.238 117.673 119.914 -0.005 0.000 2.814 364 V HA 0.344 4.464 4.120 0.000 0.000 0.307 364 V C 1.263 177.359 176.094 0.004 0.000 1.089 364 V CA 0.177 62.452 62.300 -0.041 0.000 1.212 364 V CB -0.619 31.097 31.823 -0.178 0.000 0.912 364 V HN 2.553 nan 8.190 nan 0.000 0.497 365 c N 4.285 122.909 118.600 0.041 0.000 0.326 365 c HA -0.049 4.521 4.570 0.000 0.000 0.051 365 c C -1.687 172.443 174.090 0.067 0.000 0.198 365 c CA -0.465 55.887 56.329 0.038 0.000 0.847 365 c CB -1.894 40.613 42.510 -0.004 0.000 3.166 365 c HN 1.178 nan 8.230 nan 0.000 1.095 366 P HA 0.417 nan 4.420 nan 0.000 0.276 366 P C -0.777 176.641 177.300 0.198 0.000 1.230 366 P CA 0.397 63.576 63.100 0.132 0.000 0.776 366 P CB 0.840 32.483 31.700 -0.095 0.000 0.888 367 K N 2.185 122.770 120.400 0.308 0.000 2.615 367 K HA 0.547 4.867 4.320 0.000 0.000 0.249 367 K C -0.924 175.630 176.600 -0.076 0.000 0.977 367 K CA -0.719 55.618 56.287 0.083 0.000 0.833 367 K CB 1.768 34.248 32.500 -0.033 0.000 1.208 367 K HN 0.497 nan 8.250 nan 0.000 0.443 368 A N 3.538 126.224 122.820 -0.222 0.000 2.462 368 A HA 0.345 4.665 4.320 0.000 0.000 0.243 368 A C -1.291 175.961 177.584 -0.554 0.000 1.076 368 A CA 0.318 52.016 52.037 -0.565 0.000 0.773 368 A CB -0.085 18.673 19.000 -0.403 0.000 1.010 368 A HN 0.625 nan 8.150 nan 0.000 0.493 369 Y N 0.302 120.411 120.300 -0.318 0.000 2.329 369 Y HA 0.318 4.868 4.550 0.000 0.000 0.328 369 Y C -0.516 175.300 175.900 -0.141 0.000 0.992 369 Y CA -0.445 57.548 58.100 -0.178 0.000 1.151 369 Y CB 1.347 39.688 38.460 -0.198 0.000 1.150 369 Y HN 0.681 nan 8.280 nan 0.000 0.450 370 Y N 2.721 122.997 120.300 -0.039 0.000 2.496 370 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 370 Y C 0.587 176.480 175.900 -0.012 0.000 1.080 370 Y CA 0.238 58.315 58.100 -0.039 0.000 1.355 370 Y CB 0.768 39.204 38.460 -0.040 0.000 1.193 370 Y HN 0.540 nan 8.280 nan 0.000 0.523 371 S N 8.427 123.888 115.700 -0.398 0.000 2.399 371 S HA 0.295 4.765 4.470 0.000 0.000 0.301 371 S C -1.797 172.605 174.600 -0.329 0.000 1.093 371 S CA -1.603 56.447 58.200 -0.250 0.000 1.077 371 S CB 0.759 63.863 63.200 -0.160 0.000 0.980 371 S HN 0.616 nan 8.310 nan 0.000 0.494 372 P HA -0.065 nan 4.420 nan 0.000 0.217 372 P C 1.465 178.765 177.300 -0.000 0.000 1.150 372 P CA 0.393 63.542 63.100 0.083 0.000 0.832 372 P CB 0.114 31.889 31.700 0.125 0.000 0.787 373 V N -0.118 119.764 119.914 -0.053 0.000 2.591 373 V HA -0.021 4.099 4.120 0.000 0.000 0.249 373 V C 2.152 178.176 176.094 -0.117 0.000 1.053 373 V CA 2.375 64.632 62.300 -0.072 0.000 1.068 373 V CB -1.330 30.445 31.823 -0.080 0.000 0.689 373 V HN 0.140 nan 8.190 nan 0.000 0.462 374 G N -1.257 107.455 108.800 -0.147 0.000 2.511 374 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 374 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 374 G C 0.908 175.843 174.900 0.059 0.000 1.133 374 G CA 0.446 45.502 45.100 -0.073 0.000 0.792 374 G HN 0.505 nan 8.290 nan 0.000 0.539 375 K N -0.771 119.554 120.400 -0.125 0.000 3.160 375 K HA -0.208 4.113 4.320 0.000 0.000 0.280 375 K C 0.180 176.688 176.600 -0.153 0.000 1.154 375 K CA 1.562 57.801 56.287 -0.080 0.000 0.822 375 K CB -1.889 30.658 32.500 0.078 0.000 1.239 375 K HN 0.767 nan 8.250 nan 0.000 0.489 376 K N -1.231 118.888 120.400 -0.468 0.000 2.571 376 K HA 0.391 4.711 4.320 0.000 0.000 0.289 376 K C -1.019 175.337 176.600 -0.408 0.000 1.028 376 K CA -1.088 55.030 56.287 -0.281 0.000 0.895 376 K CB 0.889 33.326 32.500 -0.104 0.000 1.534 376 K HN -0.184 nan 8.250 nan 0.000 0.421 377 N N 0.917 119.536 118.700 -0.134 0.000 2.520 377 N HA 0.290 5.030 4.740 0.000 0.000 0.273 377 N C -0.436 174.903 175.510 -0.285 0.000 1.155 377 N CA -0.192 52.752 53.050 -0.177 0.000 0.967 377 N CB 0.402 38.803 38.487 -0.143 0.000 1.092 377 N HN 0.573 nan 8.380 nan 0.000 0.457 378 I N -0.856 119.505 120.570 -0.348 0.000 3.067 378 I HA 0.610 4.780 4.170 0.000 0.000 0.312 378 I C -1.185 174.641 176.117 -0.486 0.000 1.073 378 I CA -0.820 60.316 61.300 -0.274 0.000 1.016 378 I CB 1.172 39.122 38.000 -0.084 0.000 1.227 378 I HN 0.217 nan 8.210 nan 0.000 0.456 379 Y N 2.188 122.492 120.300 0.007 0.000 2.524 379 Y HA 0.660 5.210 4.550 0.000 0.000 0.344 379 Y C 0.099 176.008 175.900 0.014 0.000 1.012 379 Y CA -0.893 57.244 58.100 0.062 0.000 1.068 379 Y CB 1.948 40.422 38.460 0.023 0.000 1.249 379 Y HN 0.427 nan 8.280 nan 0.000 0.468 380 L N 2.280 123.594 121.223 0.152 0.000 2.965 380 L HA 0.194 4.534 4.340 0.000 0.000 0.254 380 L C 0.360 177.372 176.870 0.238 0.000 1.220 380 L CA -0.120 54.715 54.840 -0.009 0.000 1.023 380 L CB -0.115 41.661 42.059 -0.472 0.000 1.355 380 L HN 0.616 nan 8.230 nan 0.000 0.545 381 N N 0.150 118.992 118.700 0.236 0.000 3.052 381 N HA 0.030 4.770 4.740 0.000 0.000 0.302 381 N C -0.207 175.420 175.510 0.196 0.000 1.332 381 N CA -0.096 53.071 53.050 0.196 0.000 1.129 381 N CB 0.069 38.640 38.487 0.141 0.000 1.436 381 N HN 0.208 nan 8.380 nan 0.000 0.536 382 S N -2.081 113.776 115.700 0.262 0.000 2.632 382 S HA 0.957 5.427 4.470 0.000 0.000 0.289 382 S C -0.168 174.460 174.600 0.046 0.000 1.115 382 S CA -0.616 57.707 58.200 0.204 0.000 0.889 382 S CB 2.212 65.556 63.200 0.241 0.000 1.116 382 S HN 0.476 nan 8.310 nan 0.000 0.486 383 G N -0.155 108.592 108.800 -0.088 0.000 2.601 383 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 383 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 383 G C -1.794 172.574 174.900 -0.887 0.000 1.456 383 G CA -0.555 44.347 45.100 -0.329 0.000 0.804 383 G HN 1.472 nan 8.290 nan 0.000 0.499 384 L N -2.138 118.605 121.223 -0.799 0.000 2.376 384 L HA 1.004 5.345 4.340 0.000 0.000 0.258 384 L C -0.472 176.125 176.870 -0.455 0.000 1.013 384 L CA -0.838 53.470 54.840 -0.886 0.000 0.822 384 L CB 2.018 43.721 42.059 -0.593 0.000 1.388 384 L HN 0.452 nan 8.230 nan 0.000 0.413 385 T N 0.751 115.092 114.554 -0.356 0.000 2.881 385 T HA 0.581 4.931 4.350 0.000 0.000 0.290 385 T C -0.922 173.822 174.700 0.073 0.000 1.000 385 T CA -0.487 61.595 62.100 -0.030 0.000 0.978 385 T CB 1.573 70.445 68.868 0.008 0.000 0.997 385 T HN 0.795 nan 8.240 nan 0.000 0.443 386 S N 1.238 117.048 115.700 0.183 0.000 2.451 386 S HA 0.486 4.956 4.470 0.000 0.000 0.301 386 S C 1.051 175.751 174.600 0.167 0.000 1.116 386 S CA -0.591 57.698 58.200 0.149 0.000 1.093 386 S CB 0.752 63.956 63.200 0.005 0.000 1.017 386 S HN 0.839 nan 8.310 nan 0.000 0.482 387 T N 1.252 115.942 114.554 0.227 0.000 3.244 387 T HA 0.342 4.693 4.350 0.000 0.000 0.254 387 T C 0.137 174.854 174.700 0.028 0.000 1.024 387 T CA -0.282 61.966 62.100 0.246 0.000 0.920 387 T CB -0.327 68.798 68.868 0.428 0.000 1.042 387 T HN 0.472 nan 8.240 nan 0.000 0.572 388 K N 1.120 121.345 120.400 -0.290 0.000 2.426 388 K HA 0.549 4.869 4.320 0.000 0.000 0.254 388 K C -1.737 174.671 176.600 -0.320 0.000 0.936 388 K CA -0.701 55.254 56.287 -0.554 0.000 0.801 388 K CB 1.075 32.782 32.500 -1.323 0.000 1.139 388 K HN 0.107 nan 8.250 nan 0.000 0.424 389 N N 2.629 121.218 118.700 -0.186 0.000 2.369 389 N HA 0.239 4.979 4.740 0.000 0.000 0.287 389 N C -1.624 173.877 175.510 -0.015 0.000 1.067 389 N CA -0.254 52.711 53.050 -0.143 0.000 0.888 389 N CB 0.568 39.038 38.487 -0.028 0.000 1.616 389 N HN 0.597 nan 8.380 nan 0.000 0.482 390 Y N 1.829 122.095 120.300 -0.057 0.000 3.168 390 Y HA -0.200 4.350 4.550 0.000 0.000 0.207 390 Y C 1.530 177.403 175.900 -0.045 0.000 1.280 390 Y CA 1.522 59.599 58.100 -0.039 0.000 1.235 390 Y CB -1.633 36.817 38.460 -0.017 0.000 1.370 390 Y HN 0.931 nan 8.280 nan 0.000 0.537 391 G N -2.432 106.377 108.800 0.014 0.000 2.189 391 G HA2 -0.064 3.896 3.960 0.000 0.000 0.267 391 G HA3 -0.064 3.896 3.960 0.000 0.000 0.267 391 G C 0.233 175.135 174.900 0.004 0.000 0.975 391 G CA 0.791 45.885 45.100 -0.009 0.000 0.644 391 G HN 1.151 nan 8.290 nan 0.000 0.537 392 K N -0.379 120.030 120.400 0.015 0.000 2.400 392 K HA 0.878 5.198 4.320 0.000 0.000 0.246 392 K C 0.133 176.766 176.600 0.056 0.000 0.995 392 K CA 0.233 56.551 56.287 0.053 0.000 0.840 392 K CB 0.840 33.380 32.500 0.066 0.000 1.293 392 K HN 0.633 nan 8.250 nan 0.000 0.445 393 T N 2.556 117.198 114.554 0.147 0.000 2.814 393 T HA 0.352 4.702 4.350 0.000 0.000 0.297 393 T C 0.930 175.711 174.700 0.135 0.000 0.956 393 T CA -0.032 62.193 62.100 0.208 0.000 1.123 393 T CB -0.689 68.311 68.868 0.221 0.000 0.902 393 T HN 0.596 nan 8.240 nan 0.000 0.528 394 I N 1.400 122.050 120.570 0.133 0.000 2.882 394 I HA 0.368 4.538 4.170 0.000 0.000 0.286 394 I C 0.162 176.364 176.117 0.142 0.000 1.139 394 I CA -0.904 60.471 61.300 0.124 0.000 1.379 394 I CB 0.314 38.388 38.000 0.123 0.000 1.410 394 I HN 0.437 nan 8.210 nan 0.000 0.594 395 L N 3.834 125.126 121.223 0.115 0.000 2.483 395 L HA 0.050 4.390 4.340 0.000 0.000 0.276 395 L C 1.690 178.643 176.870 0.138 0.000 1.213 395 L CA 0.006 54.910 54.840 0.108 0.000 0.843 395 L CB 0.539 42.642 42.059 0.072 0.000 1.107 395 L HN 0.793 nan 8.230 nan 0.000 0.487 396 T N 0.795 115.433 114.554 0.140 0.000 2.699 396 T HA -0.211 4.139 4.350 0.000 0.000 0.268 396 T C 1.732 176.484 174.700 0.086 0.000 1.036 396 T CA 1.968 64.149 62.100 0.135 0.000 1.147 396 T CB -0.175 68.731 68.868 0.064 0.000 0.862 396 T HN 0.697 nan 8.240 nan 0.000 0.446 397 K N 1.441 121.876 120.400 0.059 0.000 2.152 397 K HA -0.138 4.182 4.320 0.000 0.000 0.206 397 K C 2.145 178.782 176.600 0.062 0.000 1.048 397 K CA 1.757 58.070 56.287 0.042 0.000 0.933 397 K CB -0.138 32.376 32.500 0.022 0.000 0.721 397 K HN 0.405 nan 8.250 nan 0.000 0.447 398 E N 0.737 120.987 120.200 0.084 0.000 2.076 398 E HA -0.078 4.272 4.350 0.000 0.000 0.190 398 E C 2.034 178.711 176.600 0.129 0.000 0.979 398 E CA 0.811 57.267 56.400 0.093 0.000 0.807 398 E CB -0.096 29.660 29.700 0.093 0.000 0.761 398 E HN 0.447 nan 8.360 nan 0.000 0.454 399 A N 1.341 124.266 122.820 0.176 0.000 1.908 399 A HA -0.233 4.087 4.320 0.000 0.000 0.218 399 A C 1.732 179.447 177.584 0.219 0.000 1.181 399 A CA 1.962 54.148 52.037 0.247 0.000 0.627 399 A CB -0.618 18.605 19.000 0.371 0.000 0.818 399 A HN 0.275 nan 8.150 nan 0.000 0.445 400 D N 0.137 120.627 120.400 0.149 0.000 2.123 400 D HA -0.133 4.507 4.640 0.000 0.000 0.196 400 D C 1.858 178.231 176.300 0.121 0.000 0.992 400 D CA 1.136 55.205 54.000 0.115 0.000 0.833 400 D CB -0.346 40.490 40.800 0.060 0.000 0.954 400 D HN 0.476 nan 8.370 nan 0.000 0.455 401 L N 0.105 121.389 121.223 0.103 0.000 2.217 401 L HA -0.075 4.265 4.340 0.000 0.000 0.211 401 L C 2.372 179.322 176.870 0.134 0.000 1.107 401 L CA 0.309 55.204 54.840 0.092 0.000 0.783 401 L CB -0.217 41.875 42.059 0.056 0.000 0.919 401 L HN -0.038 nan 8.230 nan 0.000 0.442 402 V N -0.400 119.603 119.914 0.147 0.000 2.307 402 V HA -0.260 3.860 4.120 0.000 0.000 0.245 402 V C 2.558 178.778 176.094 0.211 0.000 1.045 402 V CA 2.380 64.778 62.300 0.164 0.000 1.024 402 V CB -0.817 31.103 31.823 0.161 0.000 0.651 402 V HN 0.449 nan 8.190 nan 0.000 0.449 403 T N -0.347 114.320 114.554 0.189 0.000 2.746 403 T HA -0.184 4.166 4.350 0.000 0.000 0.267 403 T C 1.959 176.753 174.700 0.156 0.000 1.039 403 T CA 2.006 64.173 62.100 0.111 0.000 1.142 403 T CB -0.429 68.509 68.868 0.116 0.000 0.866 403 T HN 0.563 nan 8.240 nan 0.000 0.444 404 T N 0.709 115.385 114.554 0.205 0.000 2.684 404 T HA -0.168 4.182 4.350 0.000 0.000 0.267 404 T C 1.758 176.632 174.700 0.290 0.000 1.036 404 T CA 1.792 64.059 62.100 0.279 0.000 1.148 404 T CB -0.481 68.469 68.868 0.137 0.000 0.863 404 T HN 0.588 nan 8.240 nan 0.000 0.436 405 H N 1.215 120.362 119.070 0.128 0.000 2.290 405 H HA -0.077 4.479 4.556 0.000 0.000 0.298 405 H C 2.352 177.789 175.328 0.182 0.000 1.087 405 H CA 1.743 57.860 56.048 0.114 0.000 1.291 405 H CB 0.034 29.859 29.762 0.105 0.000 1.369 405 H HN 0.131 nan 8.280 nan 0.000 0.492 406 E N 0.610 121.043 120.200 0.390 0.000 2.058 406 E HA -0.158 4.192 4.350 0.000 0.000 0.194 406 E C 2.571 179.368 176.600 0.329 0.000 0.997 406 E CA 1.116 57.744 56.400 0.381 0.000 0.801 406 E CB -0.466 29.455 29.700 0.370 0.000 0.746 406 E HN 0.556 nan 8.360 nan 0.000 0.450 407 L N 0.143 121.543 121.223 0.295 0.000 2.201 407 L HA -0.068 4.272 4.340 0.000 0.000 0.212 407 L C 2.431 179.580 176.870 0.465 0.000 1.105 407 L CA 1.066 56.108 54.840 0.335 0.000 0.775 407 L CB -0.731 41.428 42.059 0.166 0.000 0.913 407 L HN 0.180 nan 8.230 nan 0.000 0.440 408 G N -1.014 108.041 108.800 0.425 0.000 2.418 408 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 408 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 408 G C 1.392 176.407 174.900 0.191 0.000 1.158 408 G CA 0.489 45.809 45.100 0.368 0.000 0.771 408 G HN 0.346 nan 8.290 nan 0.000 0.545 409 H N 0.679 119.856 119.070 0.178 0.000 2.353 409 H HA -0.032 4.524 4.556 0.000 0.000 0.300 409 H C 2.602 178.027 175.328 0.162 0.000 1.090 409 H CA 1.394 57.511 56.048 0.115 0.000 1.327 409 H CB -0.430 29.371 29.762 0.065 0.000 1.383 409 H HN 0.447 nan 8.280 nan 0.000 0.508 410 N N 0.010 118.918 118.700 0.346 0.000 2.149 410 N HA -0.144 4.596 4.740 0.000 0.000 0.188 410 N C 1.030 176.671 175.510 0.219 0.000 1.019 410 N CA 0.623 53.838 53.050 0.276 0.000 0.857 410 N CB -0.159 38.503 38.487 0.292 0.000 0.997 410 N HN 0.098 nan 8.380 nan 0.000 0.426 411 F N -0.027 119.987 119.950 0.107 0.000 2.816 411 F HA 0.156 4.683 4.527 0.000 0.000 0.302 411 F C 1.818 177.598 175.800 -0.033 0.000 1.178 411 F CA 0.501 58.521 58.000 0.033 0.000 1.421 411 F CB -0.034 38.970 39.000 0.006 0.000 1.114 411 F HN 0.109 nan 8.300 nan 0.000 0.573 412 G N -0.468 108.416 108.800 0.139 0.000 2.195 412 G HA2 -0.139 3.821 3.960 0.000 0.000 0.224 412 G HA3 -0.139 3.821 3.960 0.000 0.000 0.224 412 G C 0.457 175.407 174.900 0.083 0.000 0.990 412 G CA -0.212 44.932 45.100 0.073 0.000 0.639 412 G HN 0.607 nan 8.290 nan 0.000 0.514 413 A N 0.549 123.429 122.820 0.099 0.000 2.407 413 A HA 0.631 4.951 4.320 0.000 0.000 0.248 413 A C 0.653 178.300 177.584 0.104 0.000 1.082 413 A CA 0.754 52.836 52.037 0.075 0.000 0.785 413 A CB 0.263 19.304 19.000 0.070 0.000 1.020 413 A HN 1.001 nan 8.150 nan 0.000 0.489 414 E N 1.512 121.767 120.200 0.092 0.000 2.405 414 E HA 0.424 4.774 4.350 0.000 0.000 0.249 414 E C -0.760 175.910 176.600 0.116 0.000 1.028 414 E CA -0.810 55.647 56.400 0.096 0.000 0.897 414 E CB 0.365 30.095 29.700 0.051 0.000 1.262 414 E HN 0.783 nan 8.360 nan 0.000 0.442 415 H N -0.108 119.061 119.070 0.164 0.000 2.771 415 H HA 0.060 4.616 4.556 0.000 0.000 0.364 415 H C -0.341 175.032 175.328 0.075 0.000 1.133 415 H CA -0.563 55.553 56.048 0.113 0.000 1.423 415 H CB 0.599 30.422 29.762 0.102 0.000 1.425 415 H HN 0.382 nan 8.280 nan 0.000 0.606 416 D N 2.325 122.860 120.400 0.225 0.000 2.360 416 D HA 0.078 4.719 4.640 0.000 0.000 0.242 416 D C -2.092 174.269 176.300 0.101 0.000 1.184 416 D CA -1.303 52.801 54.000 0.173 0.000 0.930 416 D CB 0.344 41.299 40.800 0.257 0.000 1.161 416 D HN 0.350 nan 8.370 nan 0.000 0.447 417 P HA 0.075 nan 4.420 nan 0.000 0.271 417 P C -0.283 177.055 177.300 0.064 0.000 1.218 417 P CA -0.337 62.808 63.100 0.075 0.000 0.780 417 P CB 0.479 32.237 31.700 0.096 0.000 0.901 418 D N 0.895 121.288 120.400 -0.011 0.000 2.358 418 D HA 0.362 5.002 4.640 0.000 0.000 0.244 418 D C 0.850 177.261 176.300 0.185 0.000 1.163 418 D CA 0.093 54.102 54.000 0.016 0.000 0.945 418 D CB 0.650 41.413 40.800 -0.062 0.000 1.152 418 D HN 0.581 nan 8.370 nan 0.000 0.451 419 G N -0.044 108.923 108.800 0.278 0.000 2.509 419 G HA2 -0.190 3.770 3.960 0.000 0.000 0.256 419 G HA3 -0.190 3.770 3.960 0.000 0.000 0.256 419 G C -0.915 174.058 174.900 0.121 0.000 1.152 419 G CA 0.164 45.356 45.100 0.155 0.000 0.951 419 G HN 0.820 nan 8.290 nan 0.000 0.559 420 L N 1.015 122.284 121.223 0.078 0.000 2.325 420 L HA 0.908 5.248 4.340 0.000 0.000 0.281 420 L C 0.311 177.221 176.870 0.067 0.000 1.004 420 L CA 0.837 55.710 54.840 0.054 0.000 0.823 420 L CB 1.140 43.214 42.059 0.024 0.000 1.236 420 L HN 2.179 nan 8.230 nan 0.000 0.415 421 A N 2.644 125.511 122.820 0.079 0.000 2.581 421 A HA 0.651 4.971 4.320 0.000 0.000 0.290 421 A C 0.457 178.095 177.584 0.090 0.000 1.119 421 A CA 0.126 52.212 52.037 0.081 0.000 0.670 421 A CB 0.384 19.443 19.000 0.097 0.000 1.280 421 A HN 0.750 nan 8.150 nan 0.000 0.425 422 E N -0.819 119.430 120.200 0.081 0.000 2.118 422 E HA -0.193 4.157 4.350 0.000 0.000 0.195 422 E C 1.480 178.162 176.600 0.137 0.000 0.992 422 E CA 2.180 58.632 56.400 0.087 0.000 0.804 422 E CB -0.994 28.742 29.700 0.059 0.000 0.741 422 E HN 0.870 nan 8.360 nan 0.000 0.458 423 c N -0.350 118.336 118.600 0.144 0.000 2.673 423 c HA 0.726 5.296 4.570 0.000 0.000 0.274 423 c C 1.315 175.597 174.090 0.320 0.000 1.276 423 c CA -0.045 56.402 56.329 0.196 0.000 1.701 423 c CB -0.875 41.710 42.510 0.124 0.000 1.836 423 c HN 0.708 nan 8.230 nan 0.000 0.596 424 A N 1.108 124.075 122.820 0.245 0.000 3.266 424 A HA 0.545 4.865 4.320 0.000 0.000 0.310 424 A C -2.918 174.695 177.584 0.048 0.000 1.066 424 A CA -0.692 51.461 52.037 0.193 0.000 0.839 424 A CB 0.140 19.314 19.000 0.289 0.000 1.192 424 A HN 0.182 nan 8.150 nan 0.000 0.496 425 P HA 0.134 nan 4.420 nan 0.000 0.270 425 P C 0.007 177.224 177.300 -0.138 0.000 1.223 425 P CA -0.122 62.938 63.100 -0.067 0.000 0.785 425 P CB 0.620 32.258 31.700 -0.104 0.000 0.923 426 N N -0.299 118.339 118.700 -0.104 0.000 2.354 426 N HA 0.117 4.857 4.740 0.000 0.000 0.246 426 N C 1.410 176.826 175.510 -0.157 0.000 1.285 426 N CA 0.147 53.124 53.050 -0.122 0.000 0.925 426 N CB -0.861 37.583 38.487 -0.072 0.000 1.174 426 N HN 0.423 nan 8.380 nan 0.000 0.478 427 E N -0.735 119.364 120.200 -0.167 0.000 2.097 427 E HA -0.238 4.112 4.350 0.000 0.000 0.196 427 E C 1.819 178.383 176.600 -0.061 0.000 1.000 427 E CA 2.387 58.697 56.400 -0.150 0.000 0.804 427 E CB -2.059 27.581 29.700 -0.100 0.000 0.740 427 E HN 0.856 nan 8.360 nan 0.000 0.454 428 D N -0.075 120.296 120.400 -0.049 0.000 2.263 428 D HA -0.134 4.506 4.640 0.000 0.000 0.208 428 D C 1.962 178.240 176.300 -0.036 0.000 0.971 428 D CA 1.109 55.091 54.000 -0.030 0.000 0.867 428 D CB -0.347 40.438 40.800 -0.024 0.000 0.929 428 D HN 0.483 nan 8.370 nan 0.000 0.492 429 Q N -1.537 118.229 119.800 -0.057 0.000 2.319 429 Q HA 0.343 4.684 4.340 0.000 0.000 0.202 429 Q C 1.413 177.360 176.000 -0.088 0.000 0.896 429 Q CA 0.670 56.438 55.803 -0.057 0.000 0.942 429 Q CB 1.468 30.178 28.738 -0.046 0.000 1.083 429 Q HN 0.693 nan 8.270 nan 0.000 0.510 430 G N -0.385 108.355 108.800 -0.100 0.000 2.229 430 G HA2 -0.112 3.848 3.960 0.000 0.000 0.189 430 G HA3 -0.112 3.848 3.960 0.000 0.000 0.189 430 G C 0.515 175.307 174.900 -0.181 0.000 1.000 430 G CA -0.147 44.884 45.100 -0.115 0.000 0.663 430 G HN 0.711 nan 8.290 nan 0.000 0.493 431 G N -0.061 108.579 108.800 -0.266 0.000 2.615 431 G HA2 0.176 4.136 3.960 0.000 0.000 0.218 431 G HA3 0.176 4.136 3.960 0.000 0.000 0.218 431 G C -0.200 174.421 174.900 -0.465 0.000 1.339 431 G CA 0.084 44.935 45.100 -0.415 0.000 0.884 431 G HN 0.879 nan 8.290 nan 0.000 0.559 432 K N -0.363 119.744 120.400 -0.487 0.000 2.126 432 K HA 0.531 4.851 4.320 0.000 0.000 0.257 432 K C -0.035 176.352 176.600 -0.355 0.000 1.007 432 K CA -0.269 55.754 56.287 -0.440 0.000 0.928 432 K CB 0.375 32.476 32.500 -0.666 0.000 1.013 432 K HN 0.438 nan 8.250 nan 0.000 0.473 433 Y N -0.408 119.876 120.300 -0.026 0.000 2.334 433 Y HA 0.000 4.550 4.550 0.000 0.000 0.325 433 Y C 1.856 177.759 175.900 0.005 0.000 1.308 433 Y CA -0.186 57.904 58.100 -0.016 0.000 1.389 433 Y CB 0.424 38.894 38.460 0.016 0.000 1.328 433 Y HN 0.321 nan 8.280 nan 0.000 0.532 434 V N 1.539 121.498 119.914 0.076 0.000 2.469 434 V HA -0.254 3.867 4.120 0.000 0.000 0.251 434 V C 1.454 177.662 176.094 0.191 0.000 1.064 434 V CA 1.815 64.110 62.300 -0.007 0.000 1.066 434 V CB -0.334 31.304 31.823 -0.309 0.000 0.667 434 V HN 0.701 nan 8.190 nan 0.000 0.461 435 M N -0.826 118.877 119.600 0.173 0.000 2.581 435 M HA 0.160 4.640 4.480 0.000 0.000 0.224 435 M C 0.297 176.778 176.300 0.301 0.000 1.171 435 M CA -0.554 54.869 55.300 0.205 0.000 0.993 435 M CB -1.393 31.280 32.600 0.122 0.000 1.685 435 M HN 0.401 nan 8.290 nan 0.000 0.479 436 Y N 3.931 124.327 120.300 0.159 0.000 2.610 436 Y HA 0.061 4.611 4.550 0.000 0.000 0.332 436 Y C -1.183 174.673 175.900 -0.074 0.000 1.201 436 Y CA -1.045 57.092 58.100 0.061 0.000 1.465 436 Y CB 0.619 39.093 38.460 0.022 0.000 1.283 436 Y HN 0.106 nan 8.280 nan 0.000 0.563 437 P HA -0.098 nan 4.420 nan 0.000 0.223 437 P C -0.169 176.889 177.300 -0.402 0.000 1.151 437 P CA 1.401 64.043 63.100 -0.763 0.000 0.787 437 P CB 0.381 31.756 31.700 -0.542 0.000 0.788 438 I N 0.519 120.972 120.570 -0.195 0.000 2.331 438 I HA 0.281 4.451 4.170 0.000 0.000 0.292 438 I C 0.567 176.733 176.117 0.083 0.000 0.998 438 I CA -1.289 60.027 61.300 0.027 0.000 1.267 438 I CB 1.439 39.536 38.000 0.163 0.000 1.386 438 I HN -0.144 nan 8.210 nan 0.000 0.476 439 A N 7.062 129.874 122.820 -0.013 0.000 2.563 439 A HA 0.198 4.518 4.320 0.000 0.000 0.256 439 A C 0.370 177.973 177.584 0.032 0.000 1.056 439 A CA -0.245 51.769 52.037 -0.038 0.000 0.775 439 A CB -0.405 18.574 19.000 -0.035 0.000 0.973 439 A HN 0.658 nan 8.150 nan 0.000 0.516 440 V N 2.490 122.428 119.914 0.039 0.000 2.740 440 V HA 0.286 4.406 4.120 0.000 0.000 0.303 440 V C 1.220 177.338 176.094 0.039 0.000 1.054 440 V CA 0.430 62.752 62.300 0.037 0.000 1.106 440 V CB 0.583 32.421 31.823 0.025 0.000 0.957 440 V HN 1.245 nan 8.190 nan 0.000 0.486 441 S N 2.035 117.764 115.700 0.049 0.000 2.414 441 S HA 0.241 4.712 4.470 0.000 0.000 0.227 441 S C 1.689 176.309 174.600 0.034 0.000 1.022 441 S CA 0.844 59.071 58.200 0.046 0.000 0.958 441 S CB -0.189 63.040 63.200 0.047 0.000 0.797 441 S HN 2.614 nan 8.310 nan 0.000 0.493 442 G N 1.034 109.852 108.800 0.030 0.000 2.176 442 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 442 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 442 G C 0.311 175.196 174.900 -0.026 0.000 0.986 442 G CA 0.321 45.426 45.100 0.007 0.000 0.643 442 G HN 0.480 nan 8.290 nan 0.000 0.522 443 D N 0.343 120.712 120.400 -0.052 0.000 2.269 443 D HA 0.101 4.741 4.640 0.000 0.000 0.208 443 D C 1.046 177.121 176.300 -0.375 0.000 0.963 443 D CA 0.868 54.741 54.000 -0.211 0.000 0.864 443 D CB 0.011 40.635 40.800 -0.294 0.000 0.936 443 D HN 0.686 nan 8.370 nan 0.000 0.505 444 H N -1.221 117.803 119.070 -0.077 0.000 2.573 444 H HA 0.349 4.905 4.556 0.000 0.000 0.351 444 H C 1.406 176.672 175.328 -0.105 0.000 1.163 444 H CA 0.057 56.046 56.048 -0.098 0.000 1.205 444 H CB 1.408 31.092 29.762 -0.130 0.000 1.605 444 H HN 0.005 nan 8.280 nan 0.000 0.525 445 E N 1.784 121.988 120.200 0.008 0.000 2.097 445 E HA -0.220 4.130 4.350 0.000 0.000 0.196 445 E C 1.320 177.876 176.600 -0.072 0.000 1.000 445 E CA 1.732 58.109 56.400 -0.037 0.000 0.804 445 E CB -0.494 29.183 29.700 -0.039 0.000 0.740 445 E HN 0.539 nan 8.360 nan 0.000 0.454 446 N N 0.670 119.276 118.700 -0.158 0.000 2.459 446 N HA -0.058 4.682 4.740 0.000 0.000 0.181 446 N C 1.511 176.908 175.510 -0.188 0.000 1.046 446 N CA 0.875 53.744 53.050 -0.303 0.000 0.904 446 N CB -0.375 37.612 38.487 -0.833 0.000 0.964 446 N HN 0.630 nan 8.380 nan 0.000 0.444 447 N N 0.891 119.522 118.700 -0.115 0.000 2.192 447 N HA -0.127 4.613 4.740 0.000 0.000 0.188 447 N C 0.632 176.108 175.510 -0.057 0.000 1.013 447 N CA 0.884 53.897 53.050 -0.060 0.000 0.863 447 N CB 0.003 38.482 38.487 -0.014 0.000 0.990 447 N HN 0.278 nan 8.380 nan 0.000 0.430 448 K N -0.209 120.156 120.400 -0.059 0.000 2.446 448 K HA 0.190 4.510 4.320 0.000 0.000 0.203 448 K C -0.275 176.258 176.600 -0.111 0.000 1.027 448 K CA 0.152 56.393 56.287 -0.077 0.000 1.166 448 K CB 0.428 32.902 32.500 -0.043 0.000 0.869 448 K HN 0.104 nan 8.250 nan 0.000 0.504 449 M N -0.073 119.480 119.600 -0.078 0.000 2.619 449 M HA 0.379 4.859 4.480 0.000 0.000 0.297 449 M C -0.589 175.670 176.300 -0.067 0.000 1.229 449 M CA -0.893 54.397 55.300 -0.016 0.000 0.860 449 M CB 1.100 33.819 32.600 0.198 0.000 1.741 449 M HN -0.189 nan 8.290 nan 0.000 0.462 450 F N 0.543 120.452 119.950 -0.069 0.000 2.399 450 F HA 0.418 4.945 4.527 0.000 0.000 0.334 450 F C 1.263 176.765 175.800 -0.497 0.000 1.097 450 F CA -0.089 57.816 58.000 -0.159 0.000 1.076 450 F CB 1.294 40.205 39.000 -0.149 0.000 1.162 450 F HN 0.633 nan 8.300 nan 0.000 0.495 451 S N 1.810 117.267 115.700 -0.405 0.000 2.634 451 S HA 0.106 4.576 4.470 0.000 0.000 0.261 451 S C 0.905 175.318 174.600 -0.313 0.000 1.271 451 S CA -0.718 56.986 58.200 -0.826 0.000 0.985 451 S CB 0.834 63.815 63.200 -0.365 0.000 0.968 451 S HN 0.639 nan 8.310 nan 0.000 0.568 452 Q N -0.100 119.550 119.800 -0.250 0.000 2.124 452 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 452 Q C 2.526 178.512 176.000 -0.022 0.000 0.977 452 Q CA 1.450 57.194 55.803 -0.100 0.000 0.850 452 Q CB -1.247 27.450 28.738 -0.069 0.000 0.901 452 Q HN 0.831 nan 8.270 nan 0.000 0.429 453 c N 0.384 118.981 118.600 -0.004 0.000 2.413 453 c HA -0.104 4.466 4.570 0.000 0.000 0.276 453 c C 3.006 177.139 174.090 0.073 0.000 1.236 453 c CA 1.082 57.437 56.329 0.042 0.000 1.735 453 c CB -1.040 41.508 42.510 0.062 0.000 2.031 453 c HN 0.482 nan 8.230 nan 0.000 0.474 454 S N 0.369 116.131 115.700 0.103 0.000 2.368 454 S HA -0.172 4.298 4.470 0.000 0.000 0.225 454 S C 1.842 176.538 174.600 0.160 0.000 1.030 454 S CA 1.318 59.615 58.200 0.162 0.000 0.999 454 S CB -0.258 63.147 63.200 0.342 0.000 0.844 454 S HN 0.633 nan 8.310 nan 0.000 0.459 455 K N 1.092 121.602 120.400 0.182 0.000 2.032 455 K HA -0.162 4.158 4.320 0.000 0.000 0.209 455 K C 2.484 179.226 176.600 0.238 0.000 1.048 455 K CA 1.311 57.783 56.287 0.308 0.000 0.927 455 K CB -0.198 32.388 32.500 0.143 0.000 0.712 455 K HN 0.347 nan 8.250 nan 0.000 0.441 456 Q N 0.450 120.323 119.800 0.121 0.000 2.030 456 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 456 Q C 2.027 178.089 176.000 0.104 0.000 0.986 456 Q CA 2.151 58.014 55.803 0.100 0.000 0.843 456 Q CB 0.072 28.842 28.738 0.053 0.000 0.904 456 Q HN 0.224 nan 8.270 nan 0.000 0.420 457 S N 0.431 116.173 115.700 0.069 0.000 2.368 457 S HA -0.105 4.365 4.470 0.000 0.000 0.224 457 S C 1.899 176.492 174.600 -0.011 0.000 1.029 457 S CA 1.128 59.346 58.200 0.030 0.000 0.988 457 S CB -0.206 63.015 63.200 0.035 0.000 0.838 457 S HN 0.350 nan 8.310 nan 0.000 0.462 458 I N 0.144 120.690 120.570 -0.039 0.000 2.252 458 I HA -0.169 4.001 4.170 0.000 0.000 0.245 458 I C 2.298 178.266 176.117 -0.248 0.000 1.102 458 I CA 1.216 62.390 61.300 -0.210 0.000 1.385 458 I CB -0.362 37.322 38.000 -0.525 0.000 1.064 458 I HN 0.239 nan 8.210 nan 0.000 0.414 459 Y N 2.331 122.511 120.300 -0.201 0.000 2.165 459 Y HA -0.362 4.188 4.550 0.000 0.000 0.286 459 Y C 2.651 178.438 175.900 -0.189 0.000 1.155 459 Y CA 2.562 60.572 58.100 -0.151 0.000 1.164 459 Y CB -0.587 37.862 38.460 -0.018 0.000 0.978 459 Y HN 0.078 nan 8.280 nan 0.000 0.513 460 K N -0.633 119.682 120.400 -0.142 0.000 2.097 460 K HA -0.089 4.231 4.320 0.000 0.000 0.205 460 K C 2.006 178.459 176.600 -0.245 0.000 1.050 460 K CA 1.936 58.099 56.287 -0.206 0.000 0.938 460 K CB -1.631 30.817 32.500 -0.086 0.000 0.718 460 K HN 0.492 nan 8.250 nan 0.000 0.442 461 T N 0.978 115.400 114.554 -0.220 0.000 2.737 461 T HA -0.006 4.344 4.350 0.000 0.000 0.265 461 T C 2.042 176.524 174.700 -0.363 0.000 1.038 461 T CA 1.350 63.301 62.100 -0.247 0.000 1.144 461 T CB -0.267 68.482 68.868 -0.199 0.000 0.866 461 T HN 0.405 nan 8.240 nan 0.000 0.434 462 I N 1.620 121.949 120.570 -0.402 0.000 2.179 462 I HA -0.180 3.990 4.170 0.000 0.000 0.242 462 I C 3.273 179.137 176.117 -0.422 0.000 1.088 462 I CA 1.831 62.848 61.300 -0.472 0.000 1.357 462 I CB -0.680 37.047 38.000 -0.455 0.000 1.051 462 I HN 0.364 nan 8.210 nan 0.000 0.409 463 E N 0.520 120.444 120.200 -0.460 0.000 2.209 463 E HA -0.233 4.117 4.350 0.000 0.000 0.196 463 E C 2.109 178.536 176.600 -0.288 0.000 0.993 463 E CA 1.716 57.869 56.400 -0.412 0.000 0.819 463 E CB -0.714 28.633 29.700 -0.589 0.000 0.745 463 E HN 0.714 nan 8.360 nan 0.000 0.477 464 S N -2.436 113.091 115.700 -0.288 0.000 2.505 464 S HA 0.361 4.831 4.470 0.000 0.000 0.216 464 S C 1.966 176.420 174.600 -0.243 0.000 1.018 464 S CA 0.874 58.938 58.200 -0.226 0.000 0.911 464 S CB 0.696 63.784 63.200 -0.187 0.000 0.818 464 S HN 0.702 nan 8.310 nan 0.000 0.497 465 K N 0.681 120.869 120.400 -0.353 0.000 2.412 465 K HA 0.768 5.088 4.320 0.000 0.000 0.202 465 K C 2.012 178.250 176.600 -0.604 0.000 1.102 465 K CA 0.571 56.610 56.287 -0.412 0.000 1.027 465 K CB -0.794 31.464 32.500 -0.403 0.000 0.931 465 K HN 0.467 nan 8.250 nan 0.000 0.557 466 A N 1.086 123.483 122.820 -0.705 0.000 1.902 466 A HA -0.035 4.285 4.320 0.000 0.000 0.217 466 A C 2.642 180.117 177.584 -0.181 0.000 1.181 466 A CA 2.514 54.167 52.037 -0.640 0.000 0.623 466 A CB -0.824 18.034 19.000 -0.236 0.000 0.818 466 A HN 0.747 nan 8.150 nan 0.000 0.443 467 Q N -0.319 119.403 119.800 -0.131 0.000 2.167 467 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 467 Q C 1.927 177.895 176.000 -0.053 0.000 0.970 467 Q CA 1.951 57.722 55.803 -0.053 0.000 0.855 467 Q CB -0.756 27.952 28.738 -0.050 0.000 0.911 467 Q HN 0.904 nan 8.270 nan 0.000 0.438 468 E N -0.918 119.224 120.200 -0.097 0.000 2.047 468 E HA -0.108 4.243 4.350 0.000 0.000 0.191 468 E C 1.835 178.421 176.600 -0.023 0.000 0.987 468 E CA 1.900 58.259 56.400 -0.068 0.000 0.799 468 E CB -0.017 29.626 29.700 -0.094 0.000 0.752 468 E HN 0.898 nan 8.360 nan 0.000 0.449 469 c N -1.191 117.411 118.600 0.003 0.000 4.154 469 c HA 0.456 5.026 4.570 0.000 0.000 0.359 469 c C 0.054 174.296 174.090 0.254 0.000 1.702 469 c CA -0.966 55.422 56.329 0.097 0.000 1.900 469 c CB -0.790 41.769 42.510 0.080 0.000 3.051 469 c HN 0.025 nan 8.230 nan 0.000 0.670 470 F N 3.372 123.312 119.950 -0.017 0.000 2.429 470 F HA 0.581 5.108 4.527 0.000 0.000 0.348 470 F C 0.769 176.576 175.800 0.011 0.000 1.109 470 F CA 0.118 58.124 58.000 0.010 0.000 1.232 470 F CB 0.480 39.517 39.000 0.060 0.000 1.157 470 F HN 0.397 nan 8.300 nan 0.000 0.564 471 Q N 0.354 120.245 119.800 0.152 0.000 2.814 471 Q HA 0.630 4.970 4.340 0.000 0.000 0.283 471 Q C -0.251 175.768 176.000 0.031 0.000 1.071 471 Q CA -1.032 54.814 55.803 0.072 0.000 0.849 471 Q CB 0.975 29.733 28.738 0.033 0.000 1.437 471 Q HN 0.652 nan 8.270 nan 0.000 0.492 472 E N 0.718 120.924 120.200 0.010 0.000 2.349 472 E HA 0.238 4.588 4.350 0.000 0.000 0.262 472 E C -0.363 176.224 176.600 -0.022 0.000 1.088 472 E CA -0.343 56.050 56.400 -0.013 0.000 0.899 472 E CB 0.463 30.158 29.700 -0.008 0.000 1.044 472 E HN 0.381 nan 8.360 nan 0.000 0.420 473 R N 0.000 120.481 120.500 -0.032 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 473 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535