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 3ixp_1_A DATA FIRST_RESID 206 DATA SEQUENCE QELSIERLLE MESLVADPSE EFQFLRVGPD SNVPPKFRAP VSSLCQIGNK DATA SEQUENCE QIAALVVWAR DIPHFSQLEM EDQILLIKGS WNELLLFAIA WRSMEFLTXX DATA SEQUENCE XXXXXXXXXX XXSPPQLMCL MPGMTLHRNS ALQAGVGQIF DRVLSELSLK DATA SEQUENCE MRTLRVDQAE YVALKAIILL NPDVKGLKNR QEVEVLREKM FLCLDEYCRR DATA SEQUENCE SRSSEEGRFA ALLLRLPALR SISLKSFEHL FFFHLVADTS IAGYIRDALR DATA SEQUENCE NHAPPI 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 206 Q HA 0.000 nan 4.340 nan 0.000 0.214 206 Q C 0.000 176.083 176.000 0.138 0.000 1.003 206 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 206 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 207 E N 0.013 120.386 120.200 0.288 0.000 2.431 207 E HA 0.254 4.604 4.350 0.001 0.000 0.200 207 E C 0.210 176.871 176.600 0.102 0.000 0.995 207 E CA -0.156 56.328 56.400 0.140 0.000 0.915 207 E CB 0.730 30.454 29.700 0.041 0.000 0.930 207 E HN 0.425 nan 8.360 nan 0.000 0.496 208 L N 2.350 123.669 121.223 0.160 0.000 2.562 208 L HA 0.059 4.399 4.340 0.001 0.000 0.271 208 L C -0.248 176.648 176.870 0.044 0.000 1.167 208 L CA 0.426 55.318 54.840 0.086 0.000 0.917 208 L CB 0.190 42.306 42.059 0.095 0.000 1.187 208 L HN -0.029 nan 8.230 nan 0.000 0.482 209 S N 3.653 119.367 115.700 0.024 0.000 2.588 209 S HA 0.482 4.952 4.470 0.001 0.000 0.269 209 S C 0.868 175.474 174.600 0.011 0.000 1.157 209 S CA -0.795 57.420 58.200 0.024 0.000 0.824 209 S CB 0.454 63.675 63.200 0.034 0.000 1.126 209 S HN 0.500 nan 8.310 nan 0.000 0.464 210 I N 1.071 121.647 120.570 0.010 0.000 2.315 210 I HA -0.137 4.033 4.170 0.001 0.000 0.248 210 I C 2.300 178.411 176.117 -0.010 0.000 1.117 210 I CA 1.423 62.709 61.300 -0.024 0.000 1.404 210 I CB -0.478 37.481 38.000 -0.069 0.000 1.071 210 I HN 0.698 nan 8.210 nan 0.000 0.419 211 E N 0.601 120.813 120.200 0.019 0.000 2.085 211 E HA -0.261 4.089 4.350 0.001 0.000 0.194 211 E C 2.126 178.741 176.600 0.024 0.000 0.994 211 E CA 1.111 57.529 56.400 0.030 0.000 0.801 211 E CB -0.257 29.469 29.700 0.043 0.000 0.743 211 E HN 0.223 nan 8.360 nan 0.000 0.453 212 R N 0.823 121.334 120.500 0.019 0.000 2.066 212 R HA -0.000 4.340 4.340 0.001 0.000 0.232 212 R C 2.063 178.373 176.300 0.017 0.000 1.131 212 R CA 1.263 57.370 56.100 0.012 0.000 0.955 212 R CB -0.767 29.533 30.300 0.000 0.000 0.851 212 R HN 0.237 nan 8.270 nan 0.000 0.432 213 L N 0.140 121.372 121.223 0.016 0.000 2.079 213 L HA -0.173 4.167 4.340 0.001 0.000 0.210 213 L C 2.129 179.047 176.870 0.081 0.000 1.081 213 L CA 0.665 55.537 54.840 0.052 0.000 0.752 213 L CB -0.546 41.542 42.059 0.048 0.000 0.896 213 L HN 0.210 nan 8.230 nan 0.000 0.433 214 L N 0.346 121.594 121.223 0.041 0.000 2.083 214 L HA -0.208 4.132 4.340 0.001 0.000 0.209 214 L C 2.645 179.550 176.870 0.057 0.000 1.083 214 L CA 1.891 56.756 54.840 0.041 0.000 0.752 214 L CB -0.693 41.380 42.059 0.024 0.000 0.899 214 L HN 0.460 nan 8.230 nan 0.000 0.433 215 E N -2.044 118.187 120.200 0.052 0.000 2.230 215 E HA -0.176 4.174 4.350 0.001 0.000 0.192 215 E C 2.104 178.743 176.600 0.065 0.000 0.987 215 E CA 0.670 57.102 56.400 0.052 0.000 0.841 215 E CB -0.383 29.340 29.700 0.039 0.000 0.783 215 E HN 0.445 nan 8.360 nan 0.000 0.481 216 M N 1.060 120.709 119.600 0.081 0.000 2.086 216 M HA -0.151 4.329 4.480 0.001 0.000 0.261 216 M C 2.258 178.651 176.300 0.156 0.000 1.067 216 M CA 1.798 57.167 55.300 0.116 0.000 1.116 216 M CB -0.181 32.497 32.600 0.131 0.000 1.348 216 M HN 0.030 nan 8.290 nan 0.000 0.407 217 E N 0.293 120.587 120.200 0.157 0.000 2.208 217 E HA -0.232 4.118 4.350 0.001 0.000 0.202 217 E C 2.004 178.647 176.600 0.071 0.000 1.014 217 E CA 1.920 58.378 56.400 0.096 0.000 0.819 217 E CB -0.201 29.540 29.700 0.068 0.000 0.735 217 E HN 0.390 nan 8.360 nan 0.000 0.469 218 S N -1.016 114.728 115.700 0.073 0.000 2.414 218 S HA 0.024 4.494 4.470 0.001 0.000 0.227 218 S C 0.793 175.427 174.600 0.057 0.000 1.022 218 S CA -0.094 58.142 58.200 0.059 0.000 0.958 218 S CB -0.271 62.961 63.200 0.053 0.000 0.797 218 S HN 0.239 nan 8.310 nan 0.000 0.493 219 L N 2.139 123.402 121.223 0.066 0.000 2.483 219 L HA 0.237 4.577 4.340 0.001 0.000 0.275 219 L C -0.297 176.609 176.870 0.061 0.000 1.220 219 L CA -0.471 54.406 54.840 0.062 0.000 0.833 219 L CB 0.380 42.481 42.059 0.069 0.000 1.102 219 L HN 0.025 nan 8.230 nan 0.000 0.490 220 V N 1.685 121.632 119.914 0.055 0.000 2.459 220 V HA 0.447 4.567 4.120 0.001 0.000 0.295 220 V C 0.492 176.624 176.094 0.063 0.000 1.029 220 V CA -0.760 61.571 62.300 0.053 0.000 0.874 220 V CB 1.616 33.466 31.823 0.046 0.000 0.985 220 V HN 0.916 nan 8.190 nan 0.000 0.438 221 A N 3.655 126.513 122.820 0.064 0.000 2.477 221 A HA 0.342 4.662 4.320 0.001 0.000 0.246 221 A C 0.001 177.657 177.584 0.120 0.000 1.078 221 A CA -0.237 51.851 52.037 0.086 0.000 0.770 221 A CB -0.099 18.937 19.000 0.061 0.000 1.011 221 A HN 0.831 nan 8.150 nan 0.000 0.494 222 D N 2.273 122.776 120.400 0.172 0.000 2.372 222 D HA 0.341 4.981 4.640 0.001 0.000 0.243 222 D C -2.106 174.285 176.300 0.151 0.000 1.121 222 D CA -1.202 52.883 54.000 0.143 0.000 0.898 222 D CB 0.095 40.972 40.800 0.128 0.000 1.202 222 D HN 0.241 nan 8.370 nan 0.000 0.428 223 P HA -0.150 nan 4.420 nan 0.000 0.037 223 P C -0.665 176.664 177.300 0.049 0.000 0.634 223 P CA 0.486 63.615 63.100 0.048 0.000 1.000 223 P CB -0.909 30.799 31.700 0.013 0.000 1.802 224 S N 0.710 116.491 115.700 0.136 0.000 4.045 224 S HA -0.223 4.247 4.470 0.001 0.000 0.208 224 S C 0.498 175.153 174.600 0.092 0.000 0.369 224 S CA 0.507 58.836 58.200 0.215 0.000 1.395 224 S CB -0.815 62.482 63.200 0.162 0.000 1.660 224 S HN 0.454 nan 8.310 nan 0.000 0.307 225 E N 2.865 123.024 120.200 -0.068 0.000 2.175 225 E HA -0.036 4.315 4.350 0.001 0.000 0.247 225 E C 0.354 176.823 176.600 -0.217 0.000 1.259 225 E CA -0.165 56.102 56.400 -0.222 0.000 0.969 225 E CB 0.128 29.586 29.700 -0.403 0.000 1.051 225 E HN 0.468 nan 8.360 nan 0.000 0.448 226 E N 2.371 122.466 120.200 -0.174 0.000 2.900 226 E HA -0.155 4.196 4.350 0.001 0.000 0.259 226 E C -0.478 175.898 176.600 -0.375 0.000 0.918 226 E CA 1.263 57.572 56.400 -0.153 0.000 0.960 226 E CB 0.011 29.637 29.700 -0.123 0.000 0.908 226 E HN 0.288 nan 8.360 nan 0.000 0.511 227 F N 1.145 121.072 119.950 -0.038 0.000 2.562 227 F HA 0.091 4.619 4.527 0.000 0.000 0.319 227 F C 0.805 176.311 175.800 -0.490 0.000 1.154 227 F CA -0.913 56.895 58.000 -0.320 0.000 0.931 227 F CB 1.608 40.493 39.000 -0.191 0.000 1.198 227 F HN 0.077 nan 8.300 nan 0.000 0.444 228 Q N 4.331 123.759 119.800 -0.620 0.000 3.047 228 Q HA 0.053 4.393 4.340 0.001 0.000 0.273 228 Q C 0.947 176.699 176.000 -0.414 0.000 1.243 228 Q CA 0.291 55.862 55.803 -0.387 0.000 0.929 228 Q CB -0.582 28.062 28.738 -0.157 0.000 1.721 228 Q HN 0.697 nan 8.270 nan 0.000 0.471 229 F N -0.193 119.486 119.950 -0.451 0.000 2.134 229 F HA -0.130 4.397 4.527 0.001 0.000 0.299 229 F C 1.099 176.797 175.800 -0.170 0.000 1.097 229 F CA 0.887 58.701 58.000 -0.310 0.000 1.264 229 F CB 0.042 38.740 39.000 -0.503 0.000 1.001 229 F HN 0.162 nan 8.300 nan 0.000 0.479 230 L N 0.982 122.244 121.223 0.064 0.000 2.346 230 L HA 0.594 4.934 4.340 0.001 0.000 0.274 230 L C -0.393 176.500 176.870 0.037 0.000 1.007 230 L CA -0.951 53.918 54.840 0.048 0.000 0.818 230 L CB 1.906 43.989 42.059 0.040 0.000 1.284 230 L HN 0.018 nan 8.230 nan 0.000 0.424 231 R N 2.175 122.705 120.500 0.049 0.000 2.739 231 R HA 0.302 4.642 4.340 0.001 0.000 0.266 231 R C -2.170 174.167 176.300 0.062 0.000 1.044 231 R CA -0.669 55.458 56.100 0.045 0.000 0.885 231 R CB 1.052 31.374 30.300 0.036 0.000 1.260 231 R HN 0.332 nan 8.270 nan 0.000 0.477 232 V N 2.107 122.054 119.914 0.055 0.000 2.385 232 V HA 0.733 4.853 4.120 0.001 0.000 0.269 232 V C 0.198 176.327 176.094 0.059 0.000 1.043 232 V CA 0.629 62.970 62.300 0.068 0.000 0.906 232 V CB 0.653 32.510 31.823 0.056 0.000 0.995 232 V HN 0.929 nan 8.190 nan 0.000 0.467 233 G N 6.737 115.578 108.800 0.070 0.000 2.795 233 G HA2 0.651 4.612 3.960 0.001 0.000 0.267 233 G HA3 0.651 4.612 3.960 0.001 0.000 0.267 233 G C -2.527 172.391 174.900 0.030 0.000 1.362 233 G CA -1.175 43.955 45.100 0.051 0.000 1.048 233 G HN 0.726 nan 8.290 nan 0.000 0.547 234 P HA 0.098 nan 4.420 nan 0.000 0.268 234 P C -0.777 176.506 177.300 -0.029 0.000 1.208 234 P CA 0.132 63.231 63.100 -0.001 0.000 0.777 234 P CB 0.398 32.098 31.700 0.000 0.000 0.875 235 D N -0.669 119.711 120.400 -0.034 0.000 3.218 235 D HA -0.148 4.493 4.640 0.001 0.000 0.213 235 D C -0.083 176.153 176.300 -0.106 0.000 1.192 235 D CA 1.112 55.074 54.000 -0.063 0.000 0.940 235 D CB -0.725 40.026 40.800 -0.081 0.000 0.841 235 D HN 0.384 nan 8.370 nan 0.000 0.391 236 S N 1.124 116.801 115.700 -0.038 0.000 2.532 236 S HA 0.338 4.808 4.470 0.001 0.000 0.301 236 S C 1.132 175.768 174.600 0.061 0.000 1.083 236 S CA -0.819 57.385 58.200 0.006 0.000 1.025 236 S CB 1.011 64.259 63.200 0.080 0.000 1.056 236 S HN 0.311 nan 8.310 nan 0.000 0.494 237 N N 2.933 121.710 118.700 0.129 0.000 2.434 237 N HA -0.002 4.738 4.740 0.001 0.000 0.196 237 N C -0.222 175.461 175.510 0.288 0.000 1.183 237 N CA 0.032 53.186 53.050 0.174 0.000 0.849 237 N CB -0.228 38.328 38.487 0.114 0.000 0.992 237 N HN 0.279 nan 8.380 nan 0.000 0.460 238 V N 3.930 123.982 119.914 0.231 0.000 2.372 238 V HA 0.180 4.300 4.120 0.001 0.000 0.261 238 V C -1.845 174.328 176.094 0.132 0.000 1.055 238 V CA -1.566 60.811 62.300 0.128 0.000 0.930 238 V CB 0.728 32.578 31.823 0.045 0.000 1.031 238 V HN 0.155 nan 8.190 nan 0.000 0.479 239 P HA 0.016 nan 4.420 nan 0.000 0.261 239 P C -2.181 175.202 177.300 0.139 0.000 1.165 239 P CA -0.807 62.395 63.100 0.171 0.000 0.759 239 P CB 0.299 32.145 31.700 0.244 0.000 0.772 240 P HA -0.255 nan 4.420 nan 0.000 0.221 240 P C 1.382 178.654 177.300 -0.048 0.000 1.160 240 P CA 2.470 65.577 63.100 0.010 0.000 0.933 240 P CB -0.402 31.295 31.700 -0.006 0.000 0.793 241 K N -1.770 118.542 120.400 -0.146 0.000 2.589 241 K HA -0.080 4.240 4.320 0.001 0.000 0.195 241 K C 0.948 177.219 176.600 -0.548 0.000 1.040 241 K CA 1.374 57.444 56.287 -0.362 0.000 0.950 241 K CB -0.849 31.341 32.500 -0.516 0.000 0.781 241 K HN 0.240 nan 8.250 nan 0.000 0.486 242 F N 0.373 120.308 119.950 -0.026 0.000 2.746 242 F HA 0.308 4.835 4.527 0.000 0.000 0.320 242 F C 1.881 177.655 175.800 -0.042 0.000 1.097 242 F CA -0.868 57.108 58.000 -0.041 0.000 1.195 242 F CB 0.496 39.460 39.000 -0.059 0.000 1.056 242 F HN -0.156 nan 8.300 nan 0.000 0.562 243 R N 0.817 121.379 120.500 0.105 0.000 2.073 243 R HA -0.134 4.206 4.340 0.001 0.000 0.234 243 R C 2.457 178.784 176.300 0.045 0.000 1.134 243 R CA 1.355 57.493 56.100 0.063 0.000 0.952 243 R CB -0.823 29.501 30.300 0.040 0.000 0.850 243 R HN 0.269 nan 8.270 nan 0.000 0.433 244 A N 2.079 124.913 122.820 0.024 0.000 1.869 244 A HA -0.178 4.142 4.320 0.001 0.000 0.218 244 A C -0.323 177.278 177.584 0.028 0.000 1.203 244 A CA 1.698 53.744 52.037 0.014 0.000 0.638 244 A CB -1.688 17.308 19.000 -0.007 0.000 0.831 244 A HN 0.209 nan 8.150 nan 0.000 0.450 245 P HA -0.111 nan 4.420 nan 0.000 0.213 245 P C 1.703 179.028 177.300 0.042 0.000 1.170 245 P CA 1.527 64.663 63.100 0.060 0.000 0.898 245 P CB -0.231 31.544 31.700 0.124 0.000 0.787 246 V N -0.124 119.818 119.914 0.047 0.000 2.278 246 V HA -0.295 3.825 4.120 0.001 0.000 0.251 246 V C 2.632 178.736 176.094 0.016 0.000 1.062 246 V CA 2.569 64.875 62.300 0.011 0.000 1.038 246 V CB -1.532 30.287 31.823 -0.007 0.000 0.646 246 V HN 0.247 nan 8.190 nan 0.000 0.447 247 S N -0.750 114.965 115.700 0.024 0.000 2.382 247 S HA -0.176 4.295 4.470 0.001 0.000 0.228 247 S C 2.134 176.743 174.600 0.015 0.000 1.027 247 S CA 1.870 60.083 58.200 0.021 0.000 0.991 247 S CB -0.232 62.980 63.200 0.020 0.000 0.823 247 S HN 0.658 nan 8.310 nan 0.000 0.469 248 S N 1.173 116.882 115.700 0.014 0.000 2.428 248 S HA 0.164 4.634 4.470 0.001 0.000 0.230 248 S C 1.677 176.282 174.600 0.008 0.000 1.014 248 S CA 0.664 58.870 58.200 0.009 0.000 0.957 248 S CB -0.262 62.944 63.200 0.009 0.000 0.784 248 S HN 0.444 nan 8.310 nan 0.000 0.499 249 L N 0.496 121.725 121.223 0.009 0.000 2.072 249 L HA -0.095 4.245 4.340 0.001 0.000 0.205 249 L C 2.447 179.323 176.870 0.010 0.000 1.079 249 L CA 0.734 55.578 54.840 0.007 0.000 0.752 249 L CB -0.660 41.402 42.059 0.004 0.000 0.906 249 L HN 0.386 nan 8.230 nan 0.000 0.436 250 C N -0.707 118.602 119.300 0.015 0.000 2.429 250 C HA -0.186 4.275 4.460 0.001 0.000 0.277 250 C C 2.874 177.870 174.990 0.010 0.000 1.262 250 C CA 0.678 59.707 59.018 0.019 0.000 1.733 250 C CB -0.816 26.940 27.740 0.025 0.000 2.010 250 C HN 0.562 nan 8.230 nan 0.000 0.483 251 Q N 0.905 120.710 119.800 0.009 0.000 2.077 251 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 251 Q C 2.071 178.073 176.000 0.003 0.000 0.989 251 Q CA 1.972 57.778 55.803 0.005 0.000 0.853 251 Q CB -0.350 28.391 28.738 0.004 0.000 0.907 251 Q HN 0.699 nan 8.270 nan 0.000 0.418 252 I N 0.097 120.668 120.570 0.002 0.000 2.142 252 I HA -0.216 3.955 4.170 0.001 0.000 0.240 252 I C 2.500 178.611 176.117 -0.009 0.000 1.078 252 I CA 1.165 62.464 61.300 -0.001 0.000 1.343 252 I CB -0.871 37.128 38.000 -0.001 0.000 1.046 252 I HN 0.316 nan 8.210 nan 0.000 0.405 253 G N 1.014 109.809 108.800 -0.008 0.000 2.476 253 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 253 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 253 G C 1.437 176.289 174.900 -0.080 0.000 1.164 253 G CA 0.989 46.077 45.100 -0.020 0.000 0.768 253 G HN 0.300 nan 8.290 nan 0.000 0.560 254 N N 0.522 119.184 118.700 -0.063 0.000 2.094 254 N HA -0.116 4.624 4.740 0.001 0.000 0.191 254 N C 2.021 177.501 175.510 -0.050 0.000 1.023 254 N CA 1.330 54.342 53.050 -0.063 0.000 0.857 254 N CB -0.320 38.189 38.487 0.036 0.000 1.013 254 N HN 0.425 nan 8.380 nan 0.000 0.426 255 K N 0.943 121.336 120.400 -0.013 0.000 2.057 255 K HA -0.092 4.229 4.320 0.001 0.000 0.206 255 K C 1.991 178.578 176.600 -0.021 0.000 1.050 255 K CA 1.027 57.322 56.287 0.014 0.000 0.935 255 K CB 0.114 32.626 32.500 0.019 0.000 0.715 255 K HN 0.301 nan 8.250 nan 0.000 0.439 256 Q N 0.358 120.130 119.800 -0.048 0.000 2.050 256 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 256 Q C 2.229 178.161 176.000 -0.113 0.000 0.980 256 Q CA 1.488 57.256 55.803 -0.059 0.000 0.840 256 Q CB -0.360 28.355 28.738 -0.038 0.000 0.898 256 Q HN 0.387 nan 8.270 nan 0.000 0.424 257 I N 1.528 121.966 120.570 -0.220 0.000 2.194 257 I HA -0.310 3.860 4.170 0.001 0.000 0.246 257 I C 2.588 178.507 176.117 -0.330 0.000 1.093 257 I CA 1.206 62.261 61.300 -0.409 0.000 1.355 257 I CB -0.568 36.798 38.000 -1.057 0.000 1.046 257 I HN 0.168 nan 8.210 nan 0.000 0.413 258 A N 0.744 123.443 122.820 -0.203 0.000 1.902 258 A HA -0.163 4.157 4.320 0.001 0.000 0.217 258 A C 2.547 180.039 177.584 -0.153 0.000 1.181 258 A CA 1.890 53.890 52.037 -0.061 0.000 0.623 258 A CB -0.835 18.294 19.000 0.214 0.000 0.818 258 A HN 0.449 nan 8.150 nan 0.000 0.443 259 A N -0.945 121.821 122.820 -0.090 0.000 1.972 259 A HA 0.012 4.332 4.320 0.001 0.000 0.219 259 A C 2.084 179.646 177.584 -0.035 0.000 1.169 259 A CA 1.658 53.655 52.037 -0.066 0.000 0.635 259 A CB -0.462 18.520 19.000 -0.031 0.000 0.810 259 A HN 0.541 nan 8.150 nan 0.000 0.446 260 L N -0.400 120.794 121.223 -0.049 0.000 2.072 260 L HA -0.042 4.299 4.340 0.001 0.000 0.205 260 L C 2.399 179.318 176.870 0.082 0.000 1.079 260 L CA 1.563 56.418 54.840 0.025 0.000 0.752 260 L CB -0.425 41.626 42.059 -0.013 0.000 0.906 260 L HN 0.148 nan 8.230 nan 0.000 0.436 261 V N -1.367 118.530 119.914 -0.029 0.000 2.490 261 V HA -0.245 3.875 4.120 0.001 0.000 0.250 261 V C 2.421 178.485 176.094 -0.051 0.000 1.061 261 V CA 1.519 63.799 62.300 -0.033 0.000 1.064 261 V CB -0.351 31.439 31.823 -0.055 0.000 0.670 261 V HN 0.300 nan 8.190 nan 0.000 0.461 262 V N -1.334 118.528 119.914 -0.088 0.000 2.719 262 V HA -0.186 3.935 4.120 0.001 0.000 0.252 262 V C 1.879 177.977 176.094 0.007 0.000 1.065 262 V CA 1.716 63.971 62.300 -0.075 0.000 1.086 262 V CB -0.418 31.313 31.823 -0.154 0.000 0.700 262 V HN 0.833 nan 8.190 nan 0.000 0.467 263 W N 1.268 122.478 121.300 -0.150 0.000 2.408 263 W HA -0.103 4.557 4.660 0.001 0.000 0.311 263 W C 2.405 178.794 176.519 -0.216 0.000 1.190 263 W CA 1.798 59.055 57.345 -0.147 0.000 1.321 263 W CB -0.492 28.886 29.460 -0.137 0.000 1.143 263 W HN 0.154 nan 8.180 nan 0.000 0.501 264 A N 1.070 123.679 122.820 -0.353 0.000 1.917 264 A HA -0.253 4.068 4.320 0.001 0.000 0.219 264 A C 2.133 179.186 177.584 -0.886 0.000 1.182 264 A CA 2.147 53.607 52.037 -0.963 0.000 0.633 264 A CB -1.107 17.386 19.000 -0.845 0.000 0.819 264 A HN 0.454 nan 8.150 nan 0.000 0.448 265 R N -0.309 119.981 120.500 -0.351 0.000 2.097 265 R HA -0.180 4.160 4.340 0.001 0.000 0.236 265 R C 0.969 177.244 176.300 -0.042 0.000 1.135 265 R CA 1.979 58.066 56.100 -0.021 0.000 0.934 265 R CB -0.378 29.937 30.300 0.025 0.000 0.846 265 R HN 0.460 nan 8.270 nan 0.000 0.431 266 D N 0.322 120.640 120.400 -0.136 0.000 2.378 266 D HA -0.003 4.637 4.640 0.001 0.000 0.227 266 D C 0.201 176.383 176.300 -0.196 0.000 1.012 266 D CA 0.491 54.418 54.000 -0.122 0.000 0.905 266 D CB -0.032 40.714 40.800 -0.091 0.000 0.895 266 D HN 0.311 nan 8.370 nan 0.000 0.532 267 I N 2.224 122.604 120.570 -0.318 0.000 2.533 267 I HA 0.026 4.197 4.170 0.001 0.000 0.284 267 I C -2.019 174.024 176.117 -0.123 0.000 1.109 267 I CA -1.706 59.391 61.300 -0.339 0.000 1.412 267 I CB 0.513 38.163 38.000 -0.584 0.000 1.396 267 I HN -0.379 nan 8.210 nan 0.000 0.543 268 P HA -0.135 nan 4.420 nan 0.000 0.260 268 P C -0.197 177.090 177.300 -0.022 0.000 1.147 268 P CA 1.059 64.078 63.100 -0.137 0.000 0.758 268 P CB 0.056 31.724 31.700 -0.053 0.000 0.744 269 H N -0.389 118.676 119.070 -0.008 0.000 4.188 269 H HA -0.276 4.280 4.556 0.000 0.000 0.157 269 H C 0.981 176.300 175.328 -0.015 0.000 0.845 269 H CA 1.302 57.340 56.048 -0.016 0.000 1.246 269 H CB -2.334 27.412 29.762 -0.026 0.000 0.933 269 H HN 0.429 nan 8.280 nan 0.000 0.413 270 F N 2.114 122.044 119.950 -0.033 0.000 2.069 270 F HA -0.243 4.284 4.527 0.001 0.000 0.298 270 F C 2.537 178.307 175.800 -0.049 0.000 1.113 270 F CA 1.984 59.945 58.000 -0.066 0.000 1.214 270 F CB -0.345 38.568 39.000 -0.144 0.000 0.978 270 F HN 0.259 nan 8.300 nan 0.000 0.474 271 S N -0.869 114.840 115.700 0.015 0.000 2.547 271 S HA -0.145 4.325 4.470 0.001 0.000 0.235 271 S C 1.486 176.026 174.600 -0.100 0.000 0.980 271 S CA 0.762 58.927 58.200 -0.058 0.000 0.941 271 S CB -0.443 62.782 63.200 0.040 0.000 0.763 271 S HN 0.492 nan 8.310 nan 0.000 0.532 272 Q N 0.720 120.470 119.800 -0.082 0.000 2.444 272 Q HA 0.425 4.765 4.340 0.001 0.000 0.206 272 Q C 0.250 176.194 176.000 -0.094 0.000 0.948 272 Q CA 0.150 55.921 55.803 -0.053 0.000 0.946 272 Q CB -0.238 28.510 28.738 0.016 0.000 1.027 272 Q HN 0.600 nan 8.270 nan 0.000 0.513 273 L N 0.223 121.330 121.223 -0.193 0.000 2.456 273 L HA 0.189 4.529 4.340 0.001 0.000 0.257 273 L C 0.550 177.307 176.870 -0.188 0.000 1.162 273 L CA -0.751 53.955 54.840 -0.223 0.000 0.808 273 L CB 0.553 42.378 42.059 -0.390 0.000 1.136 273 L HN -0.002 nan 8.230 nan 0.000 0.466 274 E N 0.422 120.535 120.200 -0.145 0.000 2.392 274 E HA -0.071 4.279 4.350 0.001 0.000 0.264 274 E C 0.649 177.178 176.600 -0.118 0.000 1.024 274 E CA -0.142 56.196 56.400 -0.104 0.000 0.903 274 E CB 1.021 30.677 29.700 -0.074 0.000 0.963 274 E HN 0.398 nan 8.360 nan 0.000 0.432 275 M N 3.271 122.822 119.600 -0.081 0.000 2.108 275 M HA -0.179 4.301 4.480 0.001 0.000 0.261 275 M C 1.173 177.446 176.300 -0.045 0.000 1.066 275 M CA 1.850 57.113 55.300 -0.062 0.000 1.107 275 M CB -0.237 32.345 32.600 -0.030 0.000 1.356 275 M HN 0.651 nan 8.290 nan 0.000 0.406 276 E N 0.424 120.602 120.200 -0.037 0.000 2.070 276 E HA -0.206 4.145 4.350 0.001 0.000 0.197 276 E C 1.743 178.332 176.600 -0.019 0.000 1.004 276 E CA 1.851 58.239 56.400 -0.020 0.000 0.805 276 E CB -0.382 29.306 29.700 -0.019 0.000 0.744 276 E HN 0.574 nan 8.360 nan 0.000 0.451 277 D N 0.006 120.376 120.400 -0.051 0.000 2.123 277 D HA -0.123 4.517 4.640 0.001 0.000 0.200 277 D C 1.907 178.171 176.300 -0.059 0.000 0.976 277 D CA 0.776 54.742 54.000 -0.056 0.000 0.831 277 D CB -0.335 40.409 40.800 -0.093 0.000 0.974 277 D HN 0.233 nan 8.370 nan 0.000 0.469 278 Q N 0.135 119.840 119.800 -0.159 0.000 2.152 278 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 278 Q C 2.356 178.461 176.000 0.175 0.000 0.985 278 Q CA 0.931 56.647 55.803 -0.144 0.000 0.863 278 Q CB -0.055 28.552 28.738 -0.218 0.000 0.904 278 Q HN 0.366 nan 8.270 nan 0.000 0.422 279 I N 0.151 120.778 120.570 0.095 0.000 2.110 279 I HA -0.296 3.874 4.170 0.001 0.000 0.236 279 I C 2.165 178.368 176.117 0.143 0.000 1.068 279 I CA 0.984 62.357 61.300 0.122 0.000 1.333 279 I CB -0.260 37.781 38.000 0.069 0.000 1.054 279 I HN 0.211 nan 8.210 nan 0.000 0.402 280 L N 0.345 121.629 121.223 0.101 0.000 2.081 280 L HA -0.271 4.069 4.340 0.001 0.000 0.212 280 L C 2.543 179.492 176.870 0.131 0.000 1.080 280 L CA 1.410 56.310 54.840 0.101 0.000 0.754 280 L CB -0.586 41.508 42.059 0.058 0.000 0.893 280 L HN 0.330 nan 8.230 nan 0.000 0.433 281 L N -0.554 120.761 121.223 0.153 0.000 2.005 281 L HA -0.237 4.104 4.340 0.001 0.000 0.207 281 L C 2.501 179.497 176.870 0.211 0.000 1.072 281 L CA 1.477 56.428 54.840 0.184 0.000 0.744 281 L CB -0.414 41.804 42.059 0.264 0.000 0.895 281 L HN 0.217 nan 8.230 nan 0.000 0.433 282 I N 0.034 120.759 120.570 0.258 0.000 2.252 282 I HA -0.291 3.879 4.170 0.001 0.000 0.245 282 I C 2.662 178.991 176.117 0.352 0.000 1.102 282 I CA 1.131 62.586 61.300 0.258 0.000 1.385 282 I CB -0.228 37.911 38.000 0.232 0.000 1.064 282 I HN 0.220 nan 8.210 nan 0.000 0.414 283 K N 1.534 122.133 120.400 0.331 0.000 2.063 283 K HA -0.158 4.162 4.320 0.001 0.000 0.208 283 K C 1.902 178.732 176.600 0.383 0.000 1.048 283 K CA 1.893 58.431 56.287 0.418 0.000 0.928 283 K CB -0.550 32.112 32.500 0.271 0.000 0.713 283 K HN 0.309 nan 8.250 nan 0.000 0.442 284 G N -1.173 107.753 108.800 0.210 0.000 2.623 284 G HA2 -0.101 3.860 3.960 0.001 0.000 0.214 284 G HA3 -0.101 3.860 3.960 0.001 0.000 0.214 284 G C 1.185 176.106 174.900 0.036 0.000 1.138 284 G CA 0.605 45.764 45.100 0.098 0.000 0.794 284 G HN 0.467 nan 8.290 nan 0.000 0.535 285 S N -0.646 115.100 115.700 0.077 0.000 2.603 285 S HA 0.033 4.503 4.470 0.001 0.000 0.232 285 S C 1.840 176.444 174.600 0.007 0.000 1.016 285 S CA 0.122 58.331 58.200 0.014 0.000 0.976 285 S CB -0.629 62.599 63.200 0.046 0.000 0.921 285 S HN 0.651 nan 8.310 nan 0.000 0.516 286 W N 2.904 124.261 121.300 0.095 0.000 2.338 286 W HA -0.133 4.528 4.660 0.001 0.000 0.304 286 W C 1.608 178.145 176.519 0.029 0.000 1.212 286 W CA 1.106 58.474 57.345 0.038 0.000 1.264 286 W CB -1.297 28.166 29.460 0.005 0.000 1.142 286 W HN 0.393 nan 8.180 nan 0.000 0.512 287 N N 1.624 119.711 118.700 -1.022 0.000 2.058 287 N HA -0.229 4.511 4.740 0.001 0.000 0.191 287 N C 1.655 176.963 175.510 -0.338 0.000 1.037 287 N CA 2.370 54.841 53.050 -0.964 0.000 0.848 287 N CB -0.470 37.286 38.487 -1.219 0.000 1.021 287 N HN 0.357 nan 8.380 nan 0.000 0.422 288 E N 0.412 120.479 120.200 -0.221 0.000 2.160 288 E HA -0.135 4.215 4.350 0.001 0.000 0.195 288 E C 2.161 178.741 176.600 -0.032 0.000 0.991 288 E CA 0.710 57.049 56.400 -0.102 0.000 0.810 288 E CB -0.055 29.586 29.700 -0.098 0.000 0.742 288 E HN 0.404 nan 8.360 nan 0.000 0.466 289 L N 0.557 121.763 121.223 -0.029 0.000 2.156 289 L HA -0.145 4.195 4.340 0.001 0.000 0.208 289 L C 2.319 179.219 176.870 0.050 0.000 1.095 289 L CA 0.570 55.417 54.840 0.013 0.000 0.770 289 L CB -0.228 41.817 42.059 -0.023 0.000 0.914 289 L HN 0.180 nan 8.230 nan 0.000 0.439 290 L N -0.612 120.637 121.223 0.044 0.000 1.988 290 L HA -0.222 4.118 4.340 0.001 0.000 0.207 290 L C 2.527 179.425 176.870 0.047 0.000 1.071 290 L CA 1.320 56.191 54.840 0.050 0.000 0.744 290 L CB -0.538 41.570 42.059 0.081 0.000 0.893 290 L HN 0.243 nan 8.230 nan 0.000 0.433 291 L N -1.132 120.110 121.223 0.031 0.000 2.043 291 L HA -0.292 4.048 4.340 0.001 0.000 0.212 291 L C 2.620 179.566 176.870 0.126 0.000 1.075 291 L CA 1.362 56.227 54.840 0.041 0.000 0.752 291 L CB -0.604 41.464 42.059 0.014 0.000 0.891 291 L HN 0.172 nan 8.230 nan 0.000 0.432 292 F N 0.652 120.602 119.950 -0.001 0.000 2.171 292 F HA -0.198 4.329 4.527 0.000 0.000 0.300 292 F C 2.402 178.296 175.800 0.156 0.000 1.090 292 F CA 1.103 59.141 58.000 0.062 0.000 1.293 292 F CB -0.378 38.629 39.000 0.011 0.000 1.013 292 F HN 0.000 nan 8.300 nan 0.000 0.486 293 A N 0.190 123.094 122.820 0.139 0.000 1.929 293 A HA -0.088 4.232 4.320 0.001 0.000 0.216 293 A C 2.358 179.961 177.584 0.033 0.000 1.176 293 A CA 1.540 53.631 52.037 0.090 0.000 0.628 293 A CB -1.028 18.010 19.000 0.064 0.000 0.816 293 A HN 0.436 nan 8.150 nan 0.000 0.444 294 I N -0.257 120.322 120.570 0.014 0.000 2.179 294 I HA -0.287 3.883 4.170 0.001 0.000 0.242 294 I C 2.981 179.067 176.117 -0.051 0.000 1.088 294 I CA 1.124 62.408 61.300 -0.027 0.000 1.357 294 I CB -0.318 37.653 38.000 -0.048 0.000 1.051 294 I HN 0.367 nan 8.210 nan 0.000 0.409 295 A N 0.437 123.229 122.820 -0.046 0.000 1.933 295 A HA -0.264 4.056 4.320 0.001 0.000 0.218 295 A C 2.269 179.802 177.584 -0.086 0.000 1.175 295 A CA 1.298 53.294 52.037 -0.068 0.000 0.628 295 A CB -1.082 17.903 19.000 -0.025 0.000 0.814 295 A HN 0.733 nan 8.150 nan 0.000 0.444 296 W N 0.466 121.537 121.300 -0.381 0.000 2.355 296 W HA -0.151 4.509 4.660 0.001 0.000 0.309 296 W C 2.340 178.652 176.519 -0.346 0.000 1.206 296 W CA 1.667 58.698 57.345 -0.523 0.000 1.284 296 W CB -0.259 28.614 29.460 -0.978 0.000 1.145 296 W HN 0.306 nan 8.180 nan 0.000 0.502 297 R N 0.214 120.644 120.500 -0.117 0.000 2.120 297 R HA -0.127 4.213 4.340 0.001 0.000 0.234 297 R C 2.377 178.646 176.300 -0.052 0.000 1.123 297 R CA 1.801 57.834 56.100 -0.110 0.000 0.975 297 R CB -0.418 29.880 30.300 -0.004 0.000 0.866 297 R HN -0.002 nan 8.270 nan 0.000 0.446 298 S N 0.371 116.042 115.700 -0.049 0.000 2.481 298 S HA -0.045 4.425 4.470 0.001 0.000 0.231 298 S C 1.664 176.265 174.600 0.001 0.000 0.996 298 S CA 0.699 58.918 58.200 0.032 0.000 0.942 298 S CB 0.026 63.182 63.200 -0.074 0.000 0.768 298 S HN 0.297 nan 8.310 nan 0.000 0.520 299 M N 1.034 120.532 119.600 -0.169 0.000 2.149 299 M HA -0.153 4.327 4.480 0.001 0.000 0.261 299 M C 1.994 178.153 176.300 -0.234 0.000 1.064 299 M CA 1.359 56.524 55.300 -0.225 0.000 1.102 299 M CB -0.553 31.817 32.600 -0.382 0.000 1.369 299 M HN 0.288 nan 8.290 nan 0.000 0.408 300 E N -0.081 119.927 120.200 -0.319 0.000 2.209 300 E HA -0.163 4.187 4.350 0.001 0.000 0.196 300 E C 0.771 177.021 176.600 -0.583 0.000 0.993 300 E CA 0.987 57.091 56.400 -0.493 0.000 0.819 300 E CB -0.062 29.230 29.700 -0.681 0.000 0.745 300 E HN 0.481 nan 8.360 nan 0.000 0.477 301 F N 0.415 120.293 119.950 -0.119 0.000 2.713 301 F HA 0.216 4.744 4.527 0.000 0.000 0.294 301 F C 0.358 176.115 175.800 -0.070 0.000 1.152 301 F CA -0.197 57.755 58.000 -0.080 0.000 1.385 301 F CB 0.128 39.090 39.000 -0.063 0.000 0.981 301 F HN -0.182 nan 8.300 nan 0.000 0.514 302 L N 0.010 121.231 121.223 -0.002 0.000 2.399 302 L HA 0.578 4.918 4.340 0.001 0.000 0.266 302 L C 0.437 177.297 176.870 -0.016 0.000 1.114 302 L CA -0.118 54.717 54.840 -0.009 0.000 0.804 302 L CB 1.189 43.220 42.059 -0.047 0.000 1.146 302 L HN 0.266 nan 8.230 nan 0.000 0.451 319 P HA 0.570 nan 4.420 nan 0.000 0.273 319 P C -2.938 174.378 177.300 0.027 0.000 1.250 319 P CA -0.893 62.220 63.100 0.022 0.000 0.793 319 P CB -0.871 30.847 31.700 0.031 0.000 1.011 320 P HA 0.051 nan 4.420 nan 0.000 0.267 320 P C 0.555 177.893 177.300 0.065 0.000 1.201 320 P CA 0.271 63.398 63.100 0.045 0.000 0.775 320 P CB 0.290 32.011 31.700 0.036 0.000 0.854 321 Q N 0.638 120.453 119.800 0.024 0.000 2.280 321 Q HA 0.257 4.597 4.340 0.001 0.000 0.244 321 Q C 0.047 175.993 176.000 -0.090 0.000 0.847 321 Q CA 0.371 56.108 55.803 -0.110 0.000 0.945 321 Q CB 0.634 29.254 28.738 -0.197 0.000 1.115 321 Q HN 0.448 nan 8.270 nan 0.000 0.513 322 L N 1.407 122.652 121.223 0.037 0.000 2.341 322 L HA 0.555 4.895 4.340 0.001 0.000 0.278 322 L C -0.516 176.325 176.870 -0.049 0.000 1.005 322 L CA -0.414 54.433 54.840 0.011 0.000 0.818 322 L CB 1.930 43.951 42.059 -0.064 0.000 1.259 322 L HN 0.013 nan 8.230 nan 0.000 0.418 323 M N 4.012 123.562 119.600 -0.084 0.000 2.311 323 M HA 0.354 4.834 4.480 0.001 0.000 0.325 323 M C -1.040 175.115 176.300 -0.242 0.000 1.061 323 M CA -0.421 54.728 55.300 -0.251 0.000 0.957 323 M CB 1.754 34.082 32.600 -0.452 0.000 1.646 323 M HN 0.732 nan 8.290 nan 0.000 0.434 324 C N 7.401 126.559 119.300 -0.236 0.000 2.203 324 C HA 0.380 4.841 4.460 0.001 0.000 0.325 324 C C 1.194 176.118 174.990 -0.110 0.000 1.156 324 C CA -0.653 58.229 59.018 -0.227 0.000 1.597 324 C CB -1.273 26.388 27.740 -0.132 0.000 2.148 324 C HN 1.101 nan 8.230 nan 0.000 0.472 325 L N 5.156 126.322 121.223 -0.095 0.000 2.395 325 L HA 0.150 4.491 4.340 0.001 0.000 0.218 325 L C 0.960 177.811 176.870 -0.031 0.000 1.130 325 L CA 0.581 55.390 54.840 -0.052 0.000 0.826 325 L CB -0.700 41.337 42.059 -0.037 0.000 0.941 325 L HN 0.844 nan 8.230 nan 0.000 0.451 326 M N -3.137 116.445 119.600 -0.031 0.000 2.755 326 M HA 0.421 4.901 4.480 0.001 0.000 0.276 326 M C -3.028 173.275 176.300 0.005 0.000 1.129 326 M CA -1.404 53.891 55.300 -0.007 0.000 0.832 326 M CB 1.457 34.054 32.600 -0.006 0.000 1.700 326 M HN -0.371 nan 8.290 nan 0.000 0.518 327 P HA 0.200 nan 4.420 nan 0.000 0.261 327 P C 0.601 177.923 177.300 0.037 0.000 1.183 327 P CA 2.028 65.156 63.100 0.046 0.000 0.761 327 P CB 0.237 31.958 31.700 0.036 0.000 0.785 328 G N 2.304 111.140 108.800 0.060 0.000 2.298 328 G HA2 -0.106 3.855 3.960 0.001 0.000 0.287 328 G HA3 -0.106 3.855 3.960 0.001 0.000 0.287 328 G C -0.288 174.610 174.900 -0.003 0.000 1.075 328 G CA 0.361 45.483 45.100 0.038 0.000 0.960 328 G HN 0.653 nan 8.290 nan 0.000 0.502 329 M N 0.219 119.793 119.600 -0.043 0.000 2.319 329 M HA 0.575 5.055 4.480 0.001 0.000 0.265 329 M C -0.463 175.748 176.300 -0.148 0.000 1.038 329 M CA 0.331 55.589 55.300 -0.069 0.000 0.946 329 M CB 1.198 33.775 32.600 -0.039 0.000 1.984 329 M HN 1.074 nan 8.290 nan 0.000 0.482 330 T N 2.453 116.907 114.554 -0.167 0.000 2.909 330 T HA 0.726 5.076 4.350 0.001 0.000 0.299 330 T C -1.572 173.077 174.700 -0.085 0.000 1.073 330 T CA -0.941 61.023 62.100 -0.228 0.000 0.999 330 T CB 1.679 70.281 68.868 -0.442 0.000 1.098 330 T HN 0.804 nan 8.240 nan 0.000 0.477 331 L N 2.457 123.666 121.223 -0.024 0.000 2.307 331 L HA 0.522 4.862 4.340 0.001 0.000 0.282 331 L C -0.418 176.553 176.870 0.169 0.000 1.051 331 L CA -0.371 54.526 54.840 0.094 0.000 0.804 331 L CB 0.998 43.160 42.059 0.173 0.000 1.197 331 L HN 1.038 nan 8.230 nan 0.000 0.431 332 H N 3.113 122.188 119.070 0.008 0.000 2.463 332 H HA 0.273 4.829 4.556 0.000 0.000 0.332 332 H C 1.086 176.248 175.328 -0.277 0.000 1.127 332 H CA -0.128 55.890 56.048 -0.050 0.000 1.238 332 H CB 1.218 30.937 29.762 -0.072 0.000 1.478 332 H HN 0.632 nan 8.280 nan 0.000 0.499 333 R N 2.931 122.935 120.500 -0.826 0.000 2.133 333 R HA -0.254 4.086 4.340 0.001 0.000 0.247 333 R C 1.008 176.971 176.300 -0.563 0.000 1.151 333 R CA 2.439 57.844 56.100 -1.157 0.000 0.971 333 R CB -0.127 29.703 30.300 -0.784 0.000 0.866 333 R HN 0.764 nan 8.270 nan 0.000 0.447 334 N N -0.501 118.156 118.700 -0.071 0.000 2.166 334 N HA -0.109 4.632 4.740 0.001 0.000 0.186 334 N C 1.607 177.061 175.510 -0.092 0.000 1.019 334 N CA 1.706 54.752 53.050 -0.006 0.000 0.856 334 N CB 0.000 38.562 38.487 0.125 0.000 0.993 334 N HN 0.102 nan 8.380 nan 0.000 0.426 335 S N 0.015 115.667 115.700 -0.079 0.000 2.383 335 S HA -0.051 4.419 4.470 0.001 0.000 0.227 335 S C 2.046 176.534 174.600 -0.188 0.000 1.026 335 S CA 0.947 59.079 58.200 -0.113 0.000 0.981 335 S CB -0.297 62.868 63.200 -0.058 0.000 0.818 335 S HN 0.492 nan 8.310 nan 0.000 0.472 336 A N 1.829 124.479 122.820 -0.283 0.000 1.902 336 A HA -0.023 4.297 4.320 0.001 0.000 0.217 336 A C 1.998 179.440 177.584 -0.237 0.000 1.181 336 A CA 1.044 52.908 52.037 -0.288 0.000 0.623 336 A CB -0.628 18.032 19.000 -0.566 0.000 0.818 336 A HN 0.355 nan 8.150 nan 0.000 0.443 337 L N 0.082 121.157 121.223 -0.247 0.000 1.989 337 L HA -0.241 4.099 4.340 0.001 0.000 0.211 337 L C 2.734 179.526 176.870 -0.129 0.000 1.071 337 L CA 2.306 57.049 54.840 -0.161 0.000 0.749 337 L CB -1.823 40.155 42.059 -0.134 0.000 0.890 337 L HN 0.563 nan 8.230 nan 0.000 0.431 338 Q N -0.748 118.968 119.800 -0.140 0.000 2.181 338 Q HA -0.147 4.193 4.340 0.001 0.000 0.205 338 Q C 2.095 177.980 176.000 -0.191 0.000 0.980 338 Q CA 1.560 57.276 55.803 -0.145 0.000 0.862 338 Q CB -0.313 28.327 28.738 -0.163 0.000 0.905 338 Q HN 0.538 nan 8.270 nan 0.000 0.429 339 A N 0.360 123.048 122.820 -0.221 0.000 2.168 339 A HA 0.187 4.507 4.320 0.001 0.000 0.215 339 A C 1.723 179.230 177.584 -0.129 0.000 1.152 339 A CA 0.936 52.830 52.037 -0.238 0.000 0.716 339 A CB -0.516 18.337 19.000 -0.247 0.000 0.794 339 A HN 0.515 nan 8.150 nan 0.000 0.465 340 G N -1.614 107.128 108.800 -0.098 0.000 2.159 340 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 340 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 340 G C 0.782 175.625 174.900 -0.095 0.000 0.977 340 G CA 0.872 45.945 45.100 -0.045 0.000 0.652 340 G HN 1.720 nan 8.290 nan 0.000 0.531 341 V N -1.272 118.545 119.914 -0.162 0.000 3.170 341 V HA 0.694 4.814 4.120 0.001 0.000 0.354 341 V C 1.908 177.965 176.094 -0.060 0.000 1.350 341 V CA 0.934 63.104 62.300 -0.216 0.000 1.244 341 V CB -0.122 31.538 31.823 -0.271 0.000 1.222 341 V HN 0.774 nan 8.190 nan 0.000 0.478 342 G N 0.870 109.636 108.800 -0.057 0.000 2.491 342 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 342 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 342 G C 1.270 176.207 174.900 0.061 0.000 1.180 342 G CA 1.369 46.447 45.100 -0.036 0.000 0.774 342 G HN 0.555 nan 8.290 nan 0.000 0.562 343 Q N -0.433 119.403 119.800 0.060 0.000 2.030 343 Q HA -0.064 4.276 4.340 0.001 0.000 0.204 343 Q C 2.554 178.619 176.000 0.109 0.000 0.986 343 Q CA 1.377 57.229 55.803 0.081 0.000 0.843 343 Q CB -0.273 28.508 28.738 0.071 0.000 0.904 343 Q HN 0.563 nan 8.270 nan 0.000 0.420 344 I N 0.125 120.768 120.570 0.122 0.000 2.264 344 I HA -0.294 3.876 4.170 0.001 0.000 0.248 344 I C 2.070 178.251 176.117 0.106 0.000 1.111 344 I CA 1.087 62.456 61.300 0.115 0.000 1.382 344 I CB -0.048 38.039 38.000 0.144 0.000 1.060 344 I HN 0.209 nan 8.210 nan 0.000 0.418 345 F N 1.776 121.712 119.950 -0.023 0.000 2.171 345 F HA -0.261 4.266 4.527 0.001 0.000 0.300 345 F C 2.086 177.868 175.800 -0.031 0.000 1.090 345 F CA 1.911 59.887 58.000 -0.039 0.000 1.293 345 F CB -0.395 38.567 39.000 -0.064 0.000 1.013 345 F HN 0.166 nan 8.300 nan 0.000 0.486 346 D N -0.138 120.425 120.400 0.271 0.000 2.162 346 D HA -0.074 4.567 4.640 0.001 0.000 0.203 346 D C 2.397 178.728 176.300 0.052 0.000 0.967 346 D CA 0.815 54.914 54.000 0.166 0.000 0.840 346 D CB -0.242 40.643 40.800 0.142 0.000 0.972 346 D HN 0.346 nan 8.370 nan 0.000 0.482 347 R N 0.589 121.117 120.500 0.046 0.000 2.073 347 R HA -0.073 4.267 4.340 0.001 0.000 0.234 347 R C 2.448 178.746 176.300 -0.003 0.000 1.134 347 R CA 0.731 56.847 56.100 0.025 0.000 0.952 347 R CB -0.482 29.840 30.300 0.035 0.000 0.850 347 R HN 0.061 nan 8.270 nan 0.000 0.433 348 V N 1.750 121.641 119.914 -0.039 0.000 2.287 348 V HA -0.242 3.878 4.120 0.001 0.000 0.248 348 V C 2.302 178.338 176.094 -0.096 0.000 1.053 348 V CA 1.730 63.986 62.300 -0.074 0.000 1.027 348 V CB -0.449 31.285 31.823 -0.148 0.000 0.646 348 V HN 0.311 nan 8.190 nan 0.000 0.447 349 L N 0.411 121.547 121.223 -0.145 0.000 2.217 349 L HA -0.080 4.260 4.340 0.001 0.000 0.211 349 L C 2.492 179.333 176.870 -0.048 0.000 1.107 349 L CA 1.572 56.338 54.840 -0.122 0.000 0.783 349 L CB -0.454 41.511 42.059 -0.156 0.000 0.919 349 L HN 0.591 nan 8.230 nan 0.000 0.442 350 S N -1.363 114.325 115.700 -0.019 0.000 2.510 350 S HA -0.016 4.454 4.470 0.001 0.000 0.230 350 S C 1.653 176.260 174.600 0.012 0.000 1.066 350 S CA -0.152 58.048 58.200 0.001 0.000 0.941 350 S CB -0.138 63.069 63.200 0.012 0.000 0.829 350 S HN 0.315 nan 8.310 nan 0.000 0.530 351 E N 1.155 121.367 120.200 0.019 0.000 2.204 351 E HA 0.057 4.407 4.350 0.001 0.000 0.194 351 E C 1.681 178.313 176.600 0.054 0.000 0.989 351 E CA 1.085 57.505 56.400 0.034 0.000 0.824 351 E CB -0.163 29.557 29.700 0.033 0.000 0.756 351 E HN 0.537 nan 8.360 nan 0.000 0.477 352 L N -0.900 120.353 121.223 0.050 0.000 2.670 352 L HA 0.072 4.412 4.340 0.001 0.000 0.177 352 L C 2.411 179.311 176.870 0.050 0.000 1.181 352 L CA 0.106 54.998 54.840 0.086 0.000 0.856 352 L CB -0.403 41.715 42.059 0.099 0.000 1.205 352 L HN -0.093 nan 8.230 nan 0.000 0.506 353 S N 0.697 116.395 115.700 -0.004 0.000 2.351 353 S HA -0.185 4.285 4.470 0.001 0.000 0.220 353 S C 1.791 176.368 174.600 -0.038 0.000 1.035 353 S CA 1.716 59.890 58.200 -0.043 0.000 1.031 353 S CB -0.395 62.758 63.200 -0.079 0.000 0.928 353 S HN 0.215 nan 8.310 nan 0.000 0.433 354 L N 2.016 123.224 121.223 -0.026 0.000 2.017 354 L HA -0.037 4.303 4.340 0.001 0.000 0.208 354 L C 2.131 179.000 176.870 -0.002 0.000 1.073 354 L CA 1.936 56.764 54.840 -0.020 0.000 0.745 354 L CB -0.766 41.287 42.059 -0.011 0.000 0.894 354 L HN 0.092 nan 8.230 nan 0.000 0.432 355 K N -0.710 119.701 120.400 0.019 0.000 2.103 355 K HA -0.164 4.156 4.320 0.001 0.000 0.207 355 K C 2.025 178.657 176.600 0.053 0.000 1.048 355 K CA 1.934 58.244 56.287 0.037 0.000 0.930 355 K CB -0.291 32.240 32.500 0.051 0.000 0.716 355 K HN 0.370 nan 8.250 nan 0.000 0.444 356 M N -0.543 119.095 119.600 0.063 0.000 2.254 356 M HA -0.083 4.397 4.480 0.001 0.000 0.265 356 M C 2.307 178.632 176.300 0.041 0.000 1.066 356 M CA 1.275 56.632 55.300 0.094 0.000 1.123 356 M CB -0.124 32.560 32.600 0.141 0.000 1.388 356 M HN 0.136 nan 8.290 nan 0.000 0.425 357 R N -0.170 120.319 120.500 -0.018 0.000 2.062 357 R HA -0.113 4.228 4.340 0.001 0.000 0.231 357 R C 1.985 178.275 176.300 -0.015 0.000 1.136 357 R CA 1.988 58.056 56.100 -0.053 0.000 0.948 357 R CB -0.296 29.955 30.300 -0.080 0.000 0.845 357 R HN 0.237 nan 8.270 nan 0.000 0.430 358 T N 1.828 116.382 114.554 -0.001 0.000 2.607 358 T HA -0.188 4.163 4.350 0.001 0.000 0.267 358 T C 1.736 176.452 174.700 0.028 0.000 1.049 358 T CA 1.413 63.519 62.100 0.010 0.000 1.162 358 T CB -0.280 68.597 68.868 0.015 0.000 0.863 358 T HN 0.207 nan 8.240 nan 0.000 0.424 359 L N 0.697 121.947 121.223 0.046 0.000 2.450 359 L HA 0.022 4.363 4.340 0.001 0.000 0.224 359 L C 1.350 178.267 176.870 0.077 0.000 1.149 359 L CA 0.559 55.440 54.840 0.067 0.000 0.816 359 L CB -0.286 41.827 42.059 0.090 0.000 0.932 359 L HN 0.339 nan 8.230 nan 0.000 0.449 360 R N 0.188 120.724 120.500 0.061 0.000 3.264 360 R HA -0.170 4.171 4.340 0.001 0.000 0.251 360 R C -0.497 175.875 176.300 0.121 0.000 0.971 360 R CA 0.401 56.537 56.100 0.061 0.000 0.658 360 R CB -1.557 28.772 30.300 0.048 0.000 1.095 360 R HN 0.171 nan 8.270 nan 0.000 0.443 361 V N 2.080 122.098 119.914 0.172 0.000 2.488 361 V HA 0.316 4.436 4.120 0.001 0.000 0.277 361 V C 0.328 176.651 176.094 0.382 0.000 1.046 361 V CA 0.227 62.690 62.300 0.271 0.000 0.986 361 V CB 1.209 33.219 31.823 0.312 0.000 0.989 361 V HN 0.476 nan 8.190 nan 0.000 0.475 362 D N 3.562 124.169 120.400 0.343 0.000 2.432 362 D HA 0.173 4.814 4.640 0.001 0.000 0.258 362 D C 0.899 177.423 176.300 0.372 0.000 1.146 362 D CA -0.203 54.025 54.000 0.380 0.000 1.015 362 D CB 0.894 41.860 40.800 0.278 0.000 1.107 362 D HN 0.587 nan 8.370 nan 0.000 0.529 363 Q N -0.105 119.912 119.800 0.362 0.000 2.112 363 Q HA -0.287 4.054 4.340 0.001 0.000 0.206 363 Q C 1.985 177.982 176.000 -0.005 0.000 0.987 363 Q CA 2.041 57.953 55.803 0.182 0.000 0.858 363 Q CB -0.419 28.452 28.738 0.222 0.000 0.905 363 Q HN 0.667 nan 8.270 nan 0.000 0.420 364 A N 0.898 123.678 122.820 -0.068 0.000 1.883 364 A HA -0.257 4.064 4.320 0.001 0.000 0.217 364 A C 1.742 179.122 177.584 -0.339 0.000 1.186 364 A CA 1.888 53.735 52.037 -0.317 0.000 0.624 364 A CB -0.562 17.985 19.000 -0.755 0.000 0.822 364 A HN 0.558 nan 8.150 nan 0.000 0.444 365 E N -1.894 118.177 120.200 -0.215 0.000 2.152 365 E HA -0.166 4.184 4.350 0.001 0.000 0.192 365 E C 1.864 178.433 176.600 -0.051 0.000 0.983 365 E CA 1.171 57.528 56.400 -0.072 0.000 0.818 365 E CB -0.311 29.454 29.700 0.109 0.000 0.758 365 E HN 0.776 nan 8.360 nan 0.000 0.467 366 Y N 2.156 122.291 120.300 -0.275 0.000 2.145 366 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 366 Y C 2.276 178.011 175.900 -0.276 0.000 1.145 366 Y CA 1.600 59.410 58.100 -0.484 0.000 1.148 366 Y CB -0.484 37.143 38.460 -1.388 0.000 0.981 366 Y HN -0.042 nan 8.280 nan 0.000 0.507 367 V N -0.752 118.932 119.914 -0.384 0.000 2.343 367 V HA -0.162 3.958 4.120 0.001 0.000 0.247 367 V C 2.483 178.471 176.094 -0.177 0.000 1.051 367 V CA 1.726 63.841 62.300 -0.307 0.000 1.036 367 V CB -2.059 29.699 31.823 -0.109 0.000 0.654 367 V HN 0.423 nan 8.190 nan 0.000 0.451 368 A N 1.103 123.837 122.820 -0.143 0.000 1.873 368 A HA -0.148 4.172 4.320 0.001 0.000 0.218 368 A C 2.295 179.815 177.584 -0.106 0.000 1.193 368 A CA 2.480 54.462 52.037 -0.091 0.000 0.629 368 A CB -0.861 18.100 19.000 -0.065 0.000 0.826 368 A HN 0.586 nan 8.150 nan 0.000 0.447 369 L N -0.911 120.236 121.223 -0.127 0.000 2.079 369 L HA -0.245 4.096 4.340 0.001 0.000 0.210 369 L C 2.633 179.350 176.870 -0.255 0.000 1.081 369 L CA 1.874 56.605 54.840 -0.181 0.000 0.752 369 L CB -0.479 41.492 42.059 -0.147 0.000 0.896 369 L HN 0.391 nan 8.230 nan 0.000 0.433 370 K N 0.042 120.292 120.400 -0.250 0.000 2.009 370 K HA -0.201 4.119 4.320 0.001 0.000 0.210 370 K C 2.269 178.904 176.600 0.059 0.000 1.049 370 K CA 1.558 57.729 56.287 -0.194 0.000 0.929 370 K CB -0.375 31.903 32.500 -0.370 0.000 0.714 370 K HN 0.297 nan 8.250 nan 0.000 0.440 371 A N 1.433 124.320 122.820 0.111 0.000 1.892 371 A HA -0.203 4.117 4.320 0.001 0.000 0.218 371 A C 2.149 179.693 177.584 -0.066 0.000 1.188 371 A CA 1.618 53.682 52.037 0.044 0.000 0.631 371 A CB -0.737 18.246 19.000 -0.029 0.000 0.822 371 A HN 0.236 nan 8.150 nan 0.000 0.447 372 I N -0.493 119.997 120.570 -0.135 0.000 2.286 372 I HA -0.244 3.927 4.170 0.001 0.000 0.248 372 I C 2.244 178.266 176.117 -0.158 0.000 1.115 372 I CA 1.200 62.373 61.300 -0.212 0.000 1.392 372 I CB -0.298 37.551 38.000 -0.252 0.000 1.065 372 I HN 0.319 nan 8.210 nan 0.000 0.418 373 I N 0.163 120.641 120.570 -0.152 0.000 2.252 373 I HA -0.291 3.879 4.170 0.001 0.000 0.245 373 I C 2.507 178.591 176.117 -0.056 0.000 1.102 373 I CA 1.217 62.435 61.300 -0.138 0.000 1.385 373 I CB -0.255 37.615 38.000 -0.217 0.000 1.064 373 I HN 0.267 nan 8.210 nan 0.000 0.414 374 L N 0.967 122.188 121.223 -0.004 0.000 1.961 374 L HA -0.139 4.201 4.340 0.001 0.000 0.210 374 L C 1.373 178.266 176.870 0.038 0.000 1.072 374 L CA 1.581 56.448 54.840 0.045 0.000 0.749 374 L CB -0.191 41.901 42.059 0.054 0.000 0.889 374 L HN 0.186 nan 8.230 nan 0.000 0.432 375 L N 2.033 123.258 121.223 0.003 0.000 2.544 375 L HA 0.002 4.342 4.340 0.001 0.000 0.240 375 L C -0.120 176.735 176.870 -0.025 0.000 1.421 375 L CA -0.199 54.645 54.840 0.006 0.000 1.206 375 L CB -1.196 40.841 42.059 -0.036 0.000 1.463 375 L HN 0.269 nan 8.230 nan 0.000 0.437 376 N N 2.592 121.293 118.700 0.003 0.000 2.500 376 N HA 0.195 4.936 4.740 0.001 0.000 0.236 376 N C -1.332 174.183 175.510 0.009 0.000 1.022 376 N CA -2.132 50.916 53.050 -0.003 0.000 0.935 376 N CB 1.091 39.578 38.487 -0.000 0.000 1.147 376 N HN 0.028 nan 8.380 nan 0.000 0.512 377 P HA -0.034 nan 4.420 nan 0.000 0.230 377 P C -0.136 177.170 177.300 0.010 0.000 1.158 377 P CA 0.760 63.864 63.100 0.008 0.000 0.769 377 P CB 0.488 32.194 31.700 0.010 0.000 0.807 378 D N -0.179 120.228 120.400 0.012 0.000 2.363 378 D HA -0.001 4.639 4.640 0.001 0.000 0.220 378 D C 0.473 176.776 176.300 0.005 0.000 0.994 378 D CA 0.208 54.213 54.000 0.009 0.000 0.890 378 D CB -0.166 40.639 40.800 0.009 0.000 0.906 378 D HN 0.021 nan 8.370 nan 0.000 0.530 379 V N 2.368 122.287 119.914 0.008 0.000 2.479 379 V HA -0.132 3.988 4.120 0.001 0.000 0.284 379 V C 0.989 177.087 176.094 0.006 0.000 0.981 379 V CA 0.081 62.387 62.300 0.010 0.000 1.139 379 V CB -0.165 31.673 31.823 0.025 0.000 0.947 379 V HN 0.016 nan 8.190 nan 0.000 0.468 380 K N 4.420 124.820 120.400 0.000 0.000 2.472 380 K HA 0.249 4.569 4.320 0.001 0.000 0.280 380 K C 1.212 177.813 176.600 0.001 0.000 1.028 380 K CA 0.991 57.277 56.287 -0.003 0.000 1.045 380 K CB 0.039 32.533 32.500 -0.010 0.000 0.902 380 K HN 1.007 nan 8.250 nan 0.000 0.478 381 G N 3.316 112.115 108.800 -0.000 0.000 2.253 381 G HA2 -0.226 3.735 3.960 0.001 0.000 0.209 381 G HA3 -0.226 3.735 3.960 0.001 0.000 0.209 381 G C 0.117 175.016 174.900 -0.000 0.000 0.997 381 G CA -0.157 44.944 45.100 0.001 0.000 0.640 381 G HN 0.545 nan 8.290 nan 0.000 0.496 382 L N 1.227 122.450 121.223 -0.001 0.000 2.506 382 L HA 0.261 4.601 4.340 0.001 0.000 0.281 382 L C 1.959 178.821 176.870 -0.013 0.000 1.228 382 L CA 0.970 55.806 54.840 -0.007 0.000 0.850 382 L CB 0.563 42.617 42.059 -0.008 0.000 1.110 382 L HN 0.486 nan 8.230 nan 0.000 0.496 383 K N 0.332 120.721 120.400 -0.019 0.000 2.361 383 K HA 0.111 4.431 4.320 0.001 0.000 0.194 383 K C 0.011 176.597 176.600 -0.023 0.000 1.032 383 K CA 0.329 56.604 56.287 -0.020 0.000 1.048 383 K CB 0.180 32.667 32.500 -0.021 0.000 0.842 383 K HN 0.603 nan 8.250 nan 0.000 0.526 384 N N 1.482 120.165 118.700 -0.029 0.000 2.733 384 N HA 0.166 4.906 4.740 0.001 0.000 0.271 384 N C -0.066 175.426 175.510 -0.029 0.000 1.720 384 N CA -0.360 52.672 53.050 -0.031 0.000 0.803 384 N CB 1.266 39.729 38.487 -0.042 0.000 1.208 384 N HN 0.093 nan 8.380 nan 0.000 0.498 385 R N 0.526 121.014 120.500 -0.020 0.000 2.096 385 R HA -0.191 4.150 4.340 0.001 0.000 0.240 385 R C 1.652 177.943 176.300 -0.015 0.000 1.139 385 R CA 1.772 57.864 56.100 -0.014 0.000 0.952 385 R CB 0.122 30.418 30.300 -0.007 0.000 0.854 385 R HN 0.434 nan 8.270 nan 0.000 0.436 386 Q N 0.434 120.225 119.800 -0.016 0.000 2.077 386 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 386 Q C 1.967 177.951 176.000 -0.026 0.000 0.989 386 Q CA 2.050 57.843 55.803 -0.017 0.000 0.853 386 Q CB -0.174 28.554 28.738 -0.017 0.000 0.907 386 Q HN 0.586 nan 8.270 nan 0.000 0.418 387 E N -0.240 119.939 120.200 -0.035 0.000 2.110 387 E HA -0.128 4.222 4.350 0.001 0.000 0.193 387 E C 2.086 178.657 176.600 -0.049 0.000 0.988 387 E CA 1.111 57.482 56.400 -0.048 0.000 0.804 387 E CB 0.093 29.759 29.700 -0.057 0.000 0.745 387 E HN 0.112 nan 8.360 nan 0.000 0.458 388 V N 1.343 121.233 119.914 -0.040 0.000 2.548 388 V HA -0.194 3.927 4.120 0.001 0.000 0.249 388 V C 1.970 178.047 176.094 -0.028 0.000 1.055 388 V CA 1.518 63.799 62.300 -0.031 0.000 1.065 388 V CB -0.365 31.446 31.823 -0.020 0.000 0.681 388 V HN 0.213 nan 8.190 nan 0.000 0.462 389 E N 0.214 120.402 120.200 -0.019 0.000 2.028 389 E HA -0.203 4.147 4.350 0.001 0.000 0.191 389 E C 2.367 178.958 176.600 -0.015 0.000 0.988 389 E CA 1.592 57.989 56.400 -0.006 0.000 0.799 389 E CB -0.429 29.277 29.700 0.010 0.000 0.755 389 E HN 0.473 nan 8.360 nan 0.000 0.447 390 V N 1.413 121.312 119.914 -0.026 0.000 2.370 390 V HA -0.281 3.839 4.120 0.001 0.000 0.252 390 V C 1.979 178.039 176.094 -0.057 0.000 1.068 390 V CA 1.721 63.998 62.300 -0.039 0.000 1.061 390 V CB -0.429 31.358 31.823 -0.060 0.000 0.656 390 V HN 0.232 nan 8.190 nan 0.000 0.455 391 L N -0.209 120.974 121.223 -0.067 0.000 2.072 391 L HA -0.081 4.259 4.340 0.001 0.000 0.205 391 L C 2.945 179.757 176.870 -0.097 0.000 1.079 391 L CA 2.191 56.988 54.840 -0.072 0.000 0.752 391 L CB -0.711 41.323 42.059 -0.042 0.000 0.906 391 L HN 0.354 nan 8.230 nan 0.000 0.436 392 R N 0.664 121.093 120.500 -0.119 0.000 2.092 392 R HA -0.154 4.186 4.340 0.001 0.000 0.231 392 R C 2.023 178.128 176.300 -0.325 0.000 1.119 392 R CA 1.385 57.331 56.100 -0.256 0.000 0.970 392 R CB -0.042 30.107 30.300 -0.252 0.000 0.864 392 R HN 0.424 nan 8.270 nan 0.000 0.440 393 E N 0.374 120.524 120.200 -0.084 0.000 2.106 393 E HA -0.214 4.136 4.350 0.001 0.000 0.192 393 E C 1.828 178.470 176.600 0.071 0.000 0.984 393 E CA 1.017 57.477 56.400 0.100 0.000 0.806 393 E CB -0.028 29.748 29.700 0.127 0.000 0.750 393 E HN 0.102 nan 8.360 nan 0.000 0.458 394 K N 0.838 121.235 120.400 -0.005 0.000 2.147 394 K HA -0.105 4.215 4.320 0.001 0.000 0.205 394 K C 1.897 178.501 176.600 0.007 0.000 1.049 394 K CA 1.101 57.390 56.287 0.003 0.000 0.936 394 K CB -0.022 32.460 32.500 -0.030 0.000 0.722 394 K HN -0.010 nan 8.250 nan 0.000 0.446 395 M N -0.349 119.208 119.600 -0.071 0.000 2.132 395 M HA -0.030 4.451 4.480 0.001 0.000 0.263 395 M C 1.780 178.100 176.300 0.034 0.000 1.065 395 M CA 1.319 56.568 55.300 -0.086 0.000 1.122 395 M CB -0.918 31.547 32.600 -0.224 0.000 1.365 395 M HN 0.048 nan 8.290 nan 0.000 0.411 396 F N 0.438 120.464 119.950 0.125 0.000 2.095 396 F HA -0.219 4.308 4.527 0.000 0.000 0.298 396 F C 2.284 178.194 175.800 0.184 0.000 1.104 396 F CA 0.985 59.137 58.000 0.253 0.000 1.232 396 F CB -1.375 37.779 39.000 0.258 0.000 0.987 396 F HN 0.039 nan 8.300 nan 0.000 0.475 397 L N -0.521 120.867 121.223 0.275 0.000 2.012 397 L HA -0.258 4.082 4.340 0.001 0.000 0.210 397 L C 2.588 179.529 176.870 0.118 0.000 1.073 397 L CA 1.427 56.344 54.840 0.128 0.000 0.748 397 L CB -1.472 40.638 42.059 0.084 0.000 0.891 397 L HN 0.227 nan 8.230 nan 0.000 0.431 398 C N -1.279 118.097 119.300 0.128 0.000 2.413 398 C HA -0.173 4.287 4.460 0.001 0.000 0.276 398 C C 2.753 177.855 174.990 0.188 0.000 1.236 398 C CA 0.744 59.836 59.018 0.124 0.000 1.735 398 C CB -0.998 26.791 27.740 0.083 0.000 2.031 398 C HN 0.569 nan 8.230 nan 0.000 0.474 399 L N 1.599 122.975 121.223 0.255 0.000 2.046 399 L HA -0.127 4.213 4.340 0.001 0.000 0.208 399 L C 2.047 179.158 176.870 0.401 0.000 1.077 399 L CA 2.495 57.550 54.840 0.357 0.000 0.747 399 L CB -1.021 41.307 42.059 0.449 0.000 0.896 399 L HN 0.334 nan 8.230 nan 0.000 0.432 400 D N -0.793 119.759 120.400 0.254 0.000 2.097 400 D HA -0.265 4.376 4.640 0.001 0.000 0.195 400 D C 2.135 178.437 176.300 0.003 0.000 0.989 400 D CA 1.495 55.426 54.000 -0.115 0.000 0.827 400 D CB -0.112 40.360 40.800 -0.546 0.000 0.966 400 D HN 0.572 nan 8.370 nan 0.000 0.456 401 E N -1.368 118.862 120.200 0.050 0.000 2.058 401 E HA -0.264 4.086 4.350 0.001 0.000 0.194 401 E C 2.028 178.686 176.600 0.097 0.000 0.997 401 E CA 0.868 57.301 56.400 0.055 0.000 0.801 401 E CB -0.354 29.388 29.700 0.069 0.000 0.746 401 E HN 0.470 nan 8.360 nan 0.000 0.450 402 Y N 0.918 121.255 120.300 0.060 0.000 2.128 402 Y HA -0.306 4.245 4.550 0.000 0.000 0.284 402 Y C 2.427 178.371 175.900 0.073 0.000 1.154 402 Y CA 1.919 60.061 58.100 0.071 0.000 1.149 402 Y CB -0.654 37.860 38.460 0.091 0.000 0.976 402 Y HN 0.191 nan 8.280 nan 0.000 0.505 403 C N 1.244 120.625 119.300 0.134 0.000 2.429 403 C HA -0.178 4.282 4.460 0.001 0.000 0.277 403 C C 2.649 177.616 174.990 -0.039 0.000 1.262 403 C CA 1.618 60.668 59.018 0.053 0.000 1.733 403 C CB -1.437 26.421 27.740 0.196 0.000 2.010 403 C HN 0.653 nan 8.230 nan 0.000 0.483 404 R N 1.379 121.862 120.500 -0.030 0.000 2.299 404 R HA 0.025 4.365 4.340 0.001 0.000 0.197 404 R C 1.601 177.863 176.300 -0.063 0.000 0.971 404 R CA 0.943 57.017 56.100 -0.043 0.000 1.030 404 R CB -0.276 30.000 30.300 -0.041 0.000 0.932 404 R HN 0.586 nan 8.270 nan 0.000 0.477 405 R N -1.014 119.428 120.500 -0.097 0.000 2.437 405 R HA 0.403 4.743 4.340 0.001 0.000 0.257 405 R C 0.434 176.643 176.300 -0.152 0.000 0.927 405 R CA 0.083 56.126 56.100 -0.096 0.000 1.078 405 R CB 0.514 30.777 30.300 -0.061 0.000 1.161 405 R HN 0.028 nan 8.270 nan 0.000 0.529 406 S N -0.315 115.245 115.700 -0.234 0.000 3.952 406 S HA 0.204 4.675 4.470 0.001 0.000 0.211 406 S C 0.989 175.484 174.600 -0.175 0.000 1.098 406 S CA -0.502 57.538 58.200 -0.266 0.000 0.954 406 S CB 0.225 63.082 63.200 -0.572 0.000 1.222 406 S HN 0.104 nan 8.310 nan 0.000 0.585 407 R N 3.138 123.525 120.500 -0.188 0.000 2.357 407 R HA 0.107 4.447 4.340 0.001 0.000 0.202 407 R C 1.835 178.113 176.300 -0.036 0.000 1.047 407 R CA 0.862 56.923 56.100 -0.065 0.000 1.034 407 R CB -1.442 28.855 30.300 -0.006 0.000 0.875 407 R HN 0.645 nan 8.270 nan 0.000 0.473 408 S N 1.433 117.099 115.700 -0.057 0.000 2.636 408 S HA -0.381 4.089 4.470 0.001 0.000 0.344 408 S C 2.106 176.699 174.600 -0.013 0.000 1.333 408 S CA 2.708 60.887 58.200 -0.035 0.000 1.176 408 S CB -1.228 61.949 63.200 -0.038 0.000 1.291 408 S HN 0.566 nan 8.310 nan 0.000 0.453 409 S N 2.485 118.180 115.700 -0.009 0.000 2.374 409 S HA -0.147 4.323 4.470 0.001 0.000 0.227 409 S C 0.778 175.384 174.600 0.010 0.000 1.037 409 S CA 1.134 59.334 58.200 0.000 0.000 1.024 409 S CB -1.035 62.166 63.200 0.002 0.000 0.861 409 S HN 0.774 nan 8.310 nan 0.000 0.456 410 E N 2.578 122.788 120.200 0.018 0.000 2.161 410 E HA 0.112 4.463 4.350 0.001 0.000 0.263 410 E C -0.113 176.511 176.600 0.040 0.000 1.185 410 E CA -0.016 56.403 56.400 0.032 0.000 0.938 410 E CB 0.234 29.961 29.700 0.045 0.000 1.023 410 E HN 0.410 nan 8.360 nan 0.000 0.433 411 E N 0.557 120.778 120.200 0.034 0.000 2.349 411 E HA 0.121 4.471 4.350 0.001 0.000 0.262 411 E C 1.007 177.639 176.600 0.053 0.000 1.088 411 E CA 0.140 56.562 56.400 0.038 0.000 0.899 411 E CB 1.319 31.035 29.700 0.026 0.000 1.044 411 E HN 0.747 nan 8.360 nan 0.000 0.420 412 G N 2.267 111.105 108.800 0.064 0.000 2.187 412 G HA2 -0.390 3.570 3.960 0.001 0.000 0.261 412 G HA3 -0.390 3.570 3.960 0.001 0.000 0.261 412 G C 1.046 176.004 174.900 0.097 0.000 1.000 412 G CA 1.329 46.475 45.100 0.076 0.000 0.718 412 G HN 0.573 nan 8.290 nan 0.000 0.519 413 R N -0.869 119.703 120.500 0.120 0.000 2.062 413 R HA 0.120 4.460 4.340 0.001 0.000 0.226 413 R C 2.220 178.628 176.300 0.179 0.000 1.125 413 R CA 1.531 57.712 56.100 0.135 0.000 0.966 413 R CB -0.434 29.948 30.300 0.138 0.000 0.861 413 R HN 0.432 nan 8.270 nan 0.000 0.433 414 F N 1.447 121.432 119.950 0.058 0.000 2.087 414 F HA -0.251 4.277 4.527 0.001 0.000 0.299 414 F C 2.090 177.916 175.800 0.045 0.000 1.100 414 F CA 2.045 60.081 58.000 0.061 0.000 1.226 414 F CB -0.641 38.382 39.000 0.039 0.000 0.983 414 F HN 0.214 nan 8.300 nan 0.000 0.479 415 A N -0.293 122.575 122.820 0.081 0.000 1.968 415 A HA 0.125 4.445 4.320 0.001 0.000 0.217 415 A C 2.354 179.918 177.584 -0.034 0.000 1.169 415 A CA 1.279 53.294 52.037 -0.036 0.000 0.638 415 A CB -1.389 17.632 19.000 0.035 0.000 0.812 415 A HN 0.483 nan 8.150 nan 0.000 0.446 416 A N 0.010 122.842 122.820 0.020 0.000 1.902 416 A HA -0.013 4.307 4.320 0.001 0.000 0.217 416 A C 2.150 179.748 177.584 0.023 0.000 1.181 416 A CA 1.400 53.455 52.037 0.029 0.000 0.623 416 A CB -0.523 18.511 19.000 0.056 0.000 0.818 416 A HN 0.465 nan 8.150 nan 0.000 0.443 417 L N -0.741 120.492 121.223 0.016 0.000 1.973 417 L HA -0.155 4.185 4.340 0.001 0.000 0.208 417 L C 2.467 179.316 176.870 -0.034 0.000 1.073 417 L CA 1.287 56.142 54.840 0.024 0.000 0.746 417 L CB -0.767 41.312 42.059 0.032 0.000 0.891 417 L HN 0.336 nan 8.230 nan 0.000 0.433 418 L N -0.173 120.966 121.223 -0.140 0.000 2.351 418 L HA -0.243 4.098 4.340 0.001 0.000 0.220 418 L C 2.327 179.142 176.870 -0.091 0.000 1.127 418 L CA 0.834 55.580 54.840 -0.156 0.000 0.786 418 L CB -0.414 41.469 42.059 -0.293 0.000 0.914 418 L HN 0.336 nan 8.230 nan 0.000 0.443 419 L N -0.798 120.391 121.223 -0.057 0.000 2.552 419 L HA -0.068 4.272 4.340 0.001 0.000 0.227 419 L C 2.409 179.273 176.870 -0.008 0.000 1.146 419 L CA 0.142 54.965 54.840 -0.028 0.000 0.858 419 L CB -0.283 41.770 42.059 -0.010 0.000 0.969 419 L HN 0.245 nan 8.230 nan 0.000 0.451 420 R N -0.678 119.823 120.500 0.001 0.000 2.161 420 R HA 0.000 4.340 4.340 0.001 0.000 0.213 420 R C 1.996 178.281 176.300 -0.024 0.000 1.055 420 R CA 0.627 56.746 56.100 0.031 0.000 0.996 420 R CB -0.527 29.839 30.300 0.111 0.000 0.901 420 R HN 0.214 nan 8.270 nan 0.000 0.456 421 L N 1.660 122.835 121.223 -0.081 0.000 2.013 421 L HA -0.126 4.215 4.340 0.001 0.000 0.212 421 L C -0.607 176.221 176.870 -0.071 0.000 1.073 421 L CA 2.154 56.922 54.840 -0.120 0.000 0.753 421 L CB -1.730 40.256 42.059 -0.121 0.000 0.890 421 L HN 0.124 nan 8.230 nan 0.000 0.432 422 P HA -0.059 nan 4.420 nan 0.000 0.225 422 P C 1.312 178.603 177.300 -0.015 0.000 1.156 422 P CA 1.440 64.523 63.100 -0.028 0.000 0.787 422 P CB 0.134 31.821 31.700 -0.020 0.000 0.802 423 A N 0.558 123.374 122.820 -0.006 0.000 1.872 423 A HA -0.130 4.190 4.320 0.001 0.000 0.214 423 A C 2.165 179.758 177.584 0.014 0.000 1.187 423 A CA 1.226 53.270 52.037 0.012 0.000 0.614 423 A CB -1.607 17.410 19.000 0.029 0.000 0.826 423 A HN 0.154 nan 8.150 nan 0.000 0.442 424 L N -0.074 121.151 121.223 0.004 0.000 2.079 424 L HA -0.143 4.197 4.340 0.001 0.000 0.210 424 L C 2.337 179.199 176.870 -0.013 0.000 1.081 424 L CA 2.478 57.320 54.840 0.003 0.000 0.752 424 L CB -0.771 41.249 42.059 -0.065 0.000 0.896 424 L HN 0.422 nan 8.230 nan 0.000 0.433 425 R N -0.625 119.859 120.500 -0.026 0.000 2.066 425 R HA -0.078 4.262 4.340 0.001 0.000 0.232 425 R C 2.331 178.634 176.300 0.004 0.000 1.131 425 R CA 1.957 58.047 56.100 -0.017 0.000 0.955 425 R CB -0.887 29.398 30.300 -0.024 0.000 0.851 425 R HN 0.429 nan 8.270 nan 0.000 0.432 426 S N 0.262 115.965 115.700 0.005 0.000 2.359 426 S HA -0.107 4.363 4.470 0.001 0.000 0.224 426 S C 1.924 176.539 174.600 0.025 0.000 1.035 426 S CA 1.601 59.809 58.200 0.013 0.000 1.018 426 S CB -0.345 62.862 63.200 0.011 0.000 0.876 426 S HN 0.308 nan 8.310 nan 0.000 0.448 427 I N 1.001 121.586 120.570 0.026 0.000 2.163 427 I HA -0.213 3.958 4.170 0.001 0.000 0.243 427 I C 2.687 178.822 176.117 0.031 0.000 1.085 427 I CA 1.241 62.560 61.300 0.032 0.000 1.347 427 I CB -0.470 37.546 38.000 0.028 0.000 1.044 427 I HN 0.292 nan 8.210 nan 0.000 0.408 428 S N 1.007 116.718 115.700 0.019 0.000 2.359 428 S HA -0.177 4.293 4.470 0.001 0.000 0.224 428 S C 2.061 176.728 174.600 0.112 0.000 1.035 428 S CA 1.488 59.694 58.200 0.011 0.000 1.018 428 S CB -0.369 62.835 63.200 0.006 0.000 0.876 428 S HN 0.331 nan 8.310 nan 0.000 0.448 429 L N 0.891 122.188 121.223 0.123 0.000 2.083 429 L HA -0.063 4.277 4.340 0.001 0.000 0.209 429 L C 2.720 179.671 176.870 0.134 0.000 1.083 429 L CA 1.573 56.509 54.840 0.160 0.000 0.752 429 L CB -0.444 41.653 42.059 0.063 0.000 0.899 429 L HN 0.303 nan 8.230 nan 0.000 0.433 430 K N -0.247 120.197 120.400 0.073 0.000 2.148 430 K HA -0.135 4.185 4.320 0.001 0.000 0.204 430 K C 2.274 178.917 176.600 0.071 0.000 1.050 430 K CA 1.307 57.613 56.287 0.032 0.000 0.942 430 K CB 0.083 32.614 32.500 0.050 0.000 0.724 430 K HN 0.154 nan 8.250 nan 0.000 0.446 431 S N 0.473 116.237 115.700 0.107 0.000 2.353 431 S HA -0.134 4.336 4.470 0.001 0.000 0.222 431 S C 1.591 176.254 174.600 0.104 0.000 1.035 431 S CA 1.455 59.709 58.200 0.091 0.000 1.025 431 S CB -0.404 62.732 63.200 -0.107 0.000 0.902 431 S HN 0.291 nan 8.310 nan 0.000 0.440 432 F N 1.499 121.538 119.950 0.148 0.000 2.269 432 F HA -0.114 4.413 4.527 0.001 0.000 0.301 432 F C 2.494 178.480 175.800 0.309 0.000 1.082 432 F CA 0.991 59.167 58.000 0.293 0.000 1.360 432 F CB -0.218 38.952 39.000 0.282 0.000 1.041 432 F HN 0.137 nan 8.300 nan 0.000 0.512 433 E N -0.351 120.000 120.200 0.251 0.000 2.038 433 E HA -0.212 4.138 4.350 0.001 0.000 0.195 433 E C 2.153 178.787 176.600 0.056 0.000 1.000 433 E CA 1.665 58.090 56.400 0.042 0.000 0.803 433 E CB -0.260 29.307 29.700 -0.222 0.000 0.750 433 E HN 0.385 nan 8.360 nan 0.000 0.448 434 H N -0.318 118.866 119.070 0.191 0.000 2.299 434 H HA -0.033 4.524 4.556 0.000 0.000 0.302 434 H C 2.362 177.902 175.328 0.353 0.000 1.078 434 H CA 1.339 57.527 56.048 0.233 0.000 1.323 434 H CB -0.498 29.406 29.762 0.237 0.000 1.381 434 H HN 0.178 nan 8.280 nan 0.000 0.498 435 L N -0.242 121.220 121.223 0.398 0.000 2.043 435 L HA -0.206 4.134 4.340 0.001 0.000 0.212 435 L C 2.482 179.456 176.870 0.173 0.000 1.075 435 L CA 1.251 56.248 54.840 0.262 0.000 0.752 435 L CB -0.543 41.574 42.059 0.096 0.000 0.891 435 L HN 0.084 nan 8.230 nan 0.000 0.432 436 F N -1.283 118.807 119.950 0.233 0.000 2.259 436 F HA -0.183 4.344 4.527 0.000 0.000 0.298 436 F C 2.275 178.032 175.800 -0.071 0.000 1.088 436 F CA 1.168 59.227 58.000 0.098 0.000 1.358 436 F CB -0.434 38.633 39.000 0.113 0.000 1.040 436 F HN -0.069 nan 8.300 nan 0.000 0.505 437 F N -0.488 119.467 119.950 0.008 0.000 2.134 437 F HA -0.190 4.337 4.527 0.001 0.000 0.299 437 F C 1.457 177.086 175.800 -0.284 0.000 1.097 437 F CA 1.520 59.386 58.000 -0.224 0.000 1.264 437 F CB -0.502 38.288 39.000 -0.351 0.000 1.001 437 F HN -0.151 nan 8.300 nan 0.000 0.479 438 F N -0.149 119.925 119.950 0.206 0.000 2.645 438 F HA 0.185 4.712 4.527 0.000 0.000 0.300 438 F C 0.230 176.158 175.800 0.214 0.000 1.115 438 F CA -0.180 57.934 58.000 0.190 0.000 1.355 438 F CB -1.565 37.566 39.000 0.218 0.000 1.026 438 F HN 0.008 nan 8.300 nan 0.000 0.536 439 H N -0.837 118.329 119.070 0.160 0.000 2.604 439 H HA -0.199 4.358 4.556 0.000 0.000 0.321 439 H C 1.004 176.383 175.328 0.086 0.000 1.132 439 H CA 0.439 56.547 56.048 0.100 0.000 1.129 439 H CB -1.793 28.015 29.762 0.076 0.000 1.526 439 H HN 0.375 nan 8.280 nan 0.000 0.415 440 L N -1.081 120.218 121.223 0.127 0.000 2.463 440 L HA 0.127 4.468 4.340 0.001 0.000 0.219 440 L C 0.639 177.528 176.870 0.032 0.000 1.088 440 L CA 0.111 55.010 54.840 0.098 0.000 0.849 440 L CB 0.428 42.559 42.059 0.120 0.000 1.012 440 L HN 0.077 nan 8.230 nan 0.000 0.468 441 V N 0.410 120.268 119.914 -0.093 0.000 2.686 441 V HA 0.382 4.502 4.120 0.001 0.000 0.295 441 V C 0.595 176.684 176.094 -0.009 0.000 1.057 441 V CA -0.367 61.876 62.300 -0.096 0.000 1.012 441 V CB 1.394 32.976 31.823 -0.402 0.000 1.006 441 V HN 0.174 nan 8.190 nan 0.000 0.477 442 A N 1.650 124.526 122.820 0.092 0.000 3.257 442 A HA 0.312 4.633 4.320 0.001 0.000 0.308 442 A C 1.059 178.746 177.584 0.172 0.000 1.175 442 A CA -0.297 51.822 52.037 0.137 0.000 1.018 442 A CB -0.419 18.688 19.000 0.178 0.000 1.088 442 A HN 0.881 nan 8.150 nan 0.000 0.567 443 D N 0.544 121.067 120.400 0.205 0.000 2.133 443 D HA -0.203 4.437 4.640 0.001 0.000 0.192 443 D C 2.027 178.433 176.300 0.177 0.000 1.001 443 D CA 2.419 56.585 54.000 0.278 0.000 0.844 443 D CB 0.014 41.065 40.800 0.419 0.000 0.944 443 D HN 0.453 nan 8.370 nan 0.000 0.447 444 T N -1.544 113.091 114.554 0.135 0.000 2.760 444 T HA -0.148 4.202 4.350 0.001 0.000 0.269 444 T C 1.533 176.230 174.700 -0.005 0.000 1.047 444 T CA 2.190 64.330 62.100 0.067 0.000 1.139 444 T CB -0.143 68.759 68.868 0.057 0.000 0.855 444 T HN 0.091 nan 8.240 nan 0.000 0.471 445 S N 0.079 115.763 115.700 -0.027 0.000 2.559 445 S HA 0.299 4.769 4.470 0.001 0.000 0.226 445 S C 1.629 176.038 174.600 -0.319 0.000 1.000 445 S CA -0.438 57.609 58.200 -0.253 0.000 0.948 445 S CB 0.172 63.146 63.200 -0.376 0.000 0.870 445 S HN 0.360 nan 8.310 nan 0.000 0.497 446 I N 3.068 123.631 120.570 -0.011 0.000 2.069 446 I HA -0.242 3.928 4.170 0.001 0.000 0.237 446 I C 2.914 179.025 176.117 -0.010 0.000 1.053 446 I CA 1.810 63.146 61.300 0.061 0.000 1.311 446 I CB -1.909 36.234 38.000 0.238 0.000 1.030 446 I HN 0.317 nan 8.210 nan 0.000 0.398 447 A N 1.181 124.014 122.820 0.022 0.000 1.896 447 A HA -0.243 4.077 4.320 0.001 0.000 0.220 447 A C 2.537 180.080 177.584 -0.067 0.000 1.206 447 A CA 2.724 54.769 52.037 0.014 0.000 0.647 447 A CB -1.603 17.407 19.000 0.015 0.000 0.828 447 A HN 0.505 nan 8.150 nan 0.000 0.455 448 G N -1.824 106.873 108.800 -0.171 0.000 2.476 448 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 448 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 448 G C 1.436 176.187 174.900 -0.249 0.000 1.164 448 G CA 1.361 46.322 45.100 -0.232 0.000 0.768 448 G HN 0.550 nan 8.290 nan 0.000 0.560 449 Y N 0.681 120.821 120.300 -0.266 0.000 2.224 449 Y HA 0.005 4.556 4.550 0.001 0.000 0.289 449 Y C 2.769 178.338 175.900 -0.553 0.000 1.146 449 Y CA 0.553 58.336 58.100 -0.530 0.000 1.182 449 Y CB -0.416 37.409 38.460 -1.059 0.000 0.983 449 Y HN 0.165 nan 8.280 nan 0.000 0.524 450 I N -0.517 119.994 120.570 -0.099 0.000 2.252 450 I HA -0.272 3.898 4.170 0.001 0.000 0.245 450 I C 2.754 178.855 176.117 -0.027 0.000 1.102 450 I CA 1.173 62.471 61.300 -0.002 0.000 1.385 450 I CB -0.423 37.649 38.000 0.119 0.000 1.064 450 I HN 0.106 nan 8.210 nan 0.000 0.414 451 R N 1.444 121.931 120.500 -0.022 0.000 2.094 451 R HA -0.236 4.105 4.340 0.001 0.000 0.239 451 R C 1.693 178.004 176.300 0.018 0.000 1.137 451 R CA 2.453 58.555 56.100 0.003 0.000 0.943 451 R CB -0.520 29.776 30.300 -0.008 0.000 0.850 451 R HN 0.328 nan 8.270 nan 0.000 0.433 452 D N 0.256 120.664 120.400 0.014 0.000 2.117 452 D HA -0.083 4.557 4.640 0.001 0.000 0.198 452 D C 1.826 178.219 176.300 0.154 0.000 0.982 452 D CA 1.433 55.504 54.000 0.117 0.000 0.828 452 D CB -0.345 40.613 40.800 0.264 0.000 0.967 452 D HN 0.396 nan 8.370 nan 0.000 0.464 453 A N 1.058 123.843 122.820 -0.059 0.000 1.883 453 A HA -0.154 4.167 4.320 0.001 0.000 0.217 453 A C 2.414 180.090 177.584 0.152 0.000 1.186 453 A CA 0.985 53.049 52.037 0.045 0.000 0.624 453 A CB -0.880 17.962 19.000 -0.264 0.000 0.822 453 A HN 0.194 nan 8.150 nan 0.000 0.444 454 L N -1.074 120.198 121.223 0.083 0.000 2.012 454 L HA -0.234 4.107 4.340 0.001 0.000 0.210 454 L C 2.895 179.836 176.870 0.117 0.000 1.073 454 L CA 2.094 56.996 54.840 0.103 0.000 0.748 454 L CB -0.447 41.672 42.059 0.101 0.000 0.891 454 L HN 0.544 nan 8.230 nan 0.000 0.431 455 R N -0.076 120.491 120.500 0.111 0.000 2.057 455 R HA -0.107 4.233 4.340 0.001 0.000 0.229 455 R C 2.001 178.375 176.300 0.123 0.000 1.136 455 R CA 1.609 57.770 56.100 0.102 0.000 0.952 455 R CB -0.038 30.311 30.300 0.082 0.000 0.848 455 R HN 0.387 nan 8.270 nan 0.000 0.430 456 N N 0.034 118.832 118.700 0.163 0.000 2.336 456 N HA -0.091 4.649 4.740 0.001 0.000 0.177 456 N C 0.503 176.118 175.510 0.175 0.000 1.018 456 N CA 0.347 53.491 53.050 0.157 0.000 0.878 456 N CB -0.572 38.013 38.487 0.164 0.000 0.997 456 N HN 0.264 nan 8.380 nan 0.000 0.433 457 H N 1.012 120.186 119.070 0.173 0.000 3.045 457 H HA 0.072 4.628 4.556 0.000 0.000 0.372 457 H C -0.078 175.313 175.328 0.105 0.000 1.298 457 H CA 0.571 56.717 56.048 0.163 0.000 1.416 457 H CB 0.557 30.430 29.762 0.186 0.000 1.369 457 H HN 0.142 nan 8.280 nan 0.000 0.604 458 A N 3.776 126.776 122.820 0.299 0.000 2.306 458 A HA 0.436 4.756 4.320 0.001 0.000 0.330 458 A C -2.281 175.440 177.584 0.229 0.000 1.146 458 A CA -1.542 50.615 52.037 0.200 0.000 0.827 458 A CB 0.820 19.884 19.000 0.107 0.000 1.178 458 A HN 0.508 nan 8.150 nan 0.000 0.490 459 P HA 0.334 nan 4.420 nan 0.000 0.278 459 P C -2.656 174.698 177.300 0.091 0.000 1.238 459 P CA -1.180 61.979 63.100 0.099 0.000 0.794 459 P CB 0.138 31.879 31.700 0.067 0.000 0.955 460 P HA 0.010 nan 4.420 nan 0.000 0.276 460 P C -1.445 175.890 177.300 0.058 0.000 1.264 460 P CA 0.280 63.423 63.100 0.071 0.000 0.815 460 P CB 0.346 32.086 31.700 0.067 0.000 1.121 461 I N 0.000 120.602 120.570 0.053 0.000 2.984 461 I HA 0.000 4.170 4.170 0.001 0.000 0.288 461 I CA 0.000 61.326 61.300 0.043 0.000 1.566 461 I CB 0.000 38.025 38.000 0.041 0.000 1.214 461 I HN 0.000 nan 8.210 nan 0.000 0.494