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 1r20_1_A DATA FIRST_RESID 206 DATA SEQUENCE QELSIERLLE MESLVADPSE EFQFLRVGPD SNVPPKFRAP VSSLCQIGNK DATA SEQUENCE QIAALVVWAR DIPHFSQLEM EDQILLIKGS WNELLLFAIA WRSMEFLTEX DATA SEQUENCE XXXXXXXXXX TTSPPQLMCL MPGMTLHRNS ALQAGVGQIF DRVLSELSLK DATA SEQUENCE MRTLRVDQAE YVALKAIILL NPDVKGLKNR QEVEVLREKM FLCLDEYCRR DATA SEQUENCE SRSSEEGRFA ALLLRLPALR SISLKSFEHL FFFHLVADTS IAGYIRDALR 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 0.000 175.908 176.000 -0.153 0.000 1.003 206 Q CA 0.000 55.710 55.803 -0.154 0.000 1.022 206 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 207 E N 0.092 120.229 120.200 -0.105 0.000 2.275 207 E HA 0.733 5.084 4.350 0.000 0.000 0.270 207 E C -0.829 175.752 176.600 -0.031 0.000 0.882 207 E CA -0.581 55.814 56.400 -0.008 0.000 0.758 207 E CB 1.568 31.286 29.700 0.031 0.000 1.195 207 E HN 1.049 nan 8.360 nan 0.000 0.419 208 L N 2.904 124.140 121.223 0.021 0.000 2.342 208 L HA 0.591 4.931 4.340 0.000 0.000 0.285 208 L C 0.076 176.960 176.870 0.023 0.000 1.095 208 L CA -0.085 54.762 54.840 0.011 0.000 0.843 208 L CB 0.328 42.422 42.059 0.059 0.000 1.201 208 L HN 0.663 nan 8.230 nan 0.000 0.445 209 S N 3.544 119.253 115.700 0.014 0.000 2.549 209 S HA 0.397 4.867 4.470 0.000 0.000 0.280 209 S C 0.757 175.377 174.600 0.032 0.000 1.109 209 S CA -0.806 57.413 58.200 0.031 0.000 0.905 209 S CB 1.036 64.259 63.200 0.038 0.000 1.081 209 S HN 0.456 nan 8.310 nan 0.000 0.477 210 I N 1.752 122.348 120.570 0.043 0.000 2.623 210 I HA -0.105 4.065 4.170 0.000 0.000 0.261 210 I C 2.263 178.410 176.117 0.050 0.000 1.204 210 I CA 1.489 62.807 61.300 0.031 0.000 1.444 210 I CB -0.461 37.557 38.000 0.032 0.000 1.094 210 I HN 0.960 nan 8.210 nan 0.000 0.451 211 E N 0.072 120.308 120.200 0.061 0.000 2.021 211 E HA -0.257 4.093 4.350 0.000 0.000 0.189 211 E C 2.414 179.043 176.600 0.049 0.000 0.980 211 E CA 0.910 57.347 56.400 0.062 0.000 0.803 211 E CB -0.069 29.667 29.700 0.059 0.000 0.766 211 E HN 0.387 nan 8.360 nan 0.000 0.449 212 R N 0.612 121.133 120.500 0.035 0.000 2.073 212 R HA -0.101 4.239 4.340 0.000 0.000 0.234 212 R C 2.617 178.942 176.300 0.042 0.000 1.134 212 R CA 1.222 57.338 56.100 0.027 0.000 0.952 212 R CB -0.502 29.799 30.300 0.001 0.000 0.850 212 R HN 0.203 nan 8.270 nan 0.000 0.433 213 L N 0.411 121.659 121.223 0.042 0.000 2.137 213 L HA -0.253 4.088 4.340 0.000 0.000 0.213 213 L C 2.192 179.127 176.870 0.109 0.000 1.085 213 L CA 0.829 55.718 54.840 0.083 0.000 0.760 213 L CB -0.392 41.706 42.059 0.066 0.000 0.893 213 L HN 0.308 nan 8.230 nan 0.000 0.434 214 L N -0.016 121.253 121.223 0.076 0.000 2.049 214 L HA -0.184 4.156 4.340 0.000 0.000 0.203 214 L C 2.676 179.595 176.870 0.082 0.000 1.074 214 L CA 1.892 56.780 54.840 0.079 0.000 0.749 214 L CB -0.776 41.327 42.059 0.072 0.000 0.907 214 L HN 0.385 nan 8.230 nan 0.000 0.439 215 E N -0.934 119.309 120.200 0.071 0.000 2.333 215 E HA -0.301 4.050 4.350 0.000 0.000 0.198 215 E C 2.019 178.663 176.600 0.073 0.000 1.007 215 E CA 1.266 57.705 56.400 0.064 0.000 0.845 215 E CB -0.622 29.108 29.700 0.051 0.000 0.766 215 E HN 0.549 nan 8.360 nan 0.000 0.507 216 M N 0.502 120.157 119.600 0.092 0.000 2.619 216 M HA -0.034 4.446 4.480 0.000 0.000 0.251 216 M C 1.378 177.774 176.300 0.160 0.000 1.106 216 M CA 0.757 56.131 55.300 0.124 0.000 1.086 216 M CB 0.281 32.964 32.600 0.138 0.000 1.465 216 M HN -0.053 nan 8.290 nan 0.000 0.506 217 E N -0.169 120.102 120.200 0.118 0.000 2.170 217 E HA -0.089 4.262 4.350 0.000 0.000 0.191 217 E C 2.089 178.728 176.600 0.064 0.000 0.981 217 E CA 1.383 57.831 56.400 0.079 0.000 0.830 217 E CB -0.110 29.631 29.700 0.068 0.000 0.775 217 E HN 0.651 nan 8.360 nan 0.000 0.470 218 S N 0.897 116.636 115.700 0.065 0.000 2.382 218 S HA -0.112 4.359 4.470 0.000 0.000 0.228 218 S C 1.147 175.777 174.600 0.051 0.000 1.027 218 S CA 0.270 58.501 58.200 0.051 0.000 0.991 218 S CB -0.321 62.907 63.200 0.047 0.000 0.823 218 S HN 0.048 nan 8.310 nan 0.000 0.469 219 L N 3.703 124.964 121.223 0.064 0.000 2.745 219 L HA 0.204 4.545 4.340 0.000 0.000 0.273 219 L C 0.105 177.012 176.870 0.063 0.000 1.156 219 L CA -0.259 54.619 54.840 0.064 0.000 0.982 219 L CB -1.295 40.809 42.059 0.076 0.000 1.295 219 L HN 0.140 nan 8.230 nan 0.000 0.483 220 V N 3.675 123.617 119.914 0.048 0.000 2.686 220 V HA 0.417 4.537 4.120 0.000 0.000 0.295 220 V C 1.291 177.413 176.094 0.047 0.000 1.055 220 V CA -0.417 61.907 62.300 0.041 0.000 1.050 220 V CB 1.079 32.920 31.823 0.031 0.000 0.984 220 V HN 1.010 nan 8.190 nan 0.000 0.482 221 A N 3.441 126.289 122.820 0.047 0.000 2.199 221 A HA 0.115 4.435 4.320 0.000 0.000 0.300 221 A C 0.328 177.942 177.584 0.050 0.000 1.308 221 A CA 0.766 52.835 52.037 0.054 0.000 0.886 221 A CB -0.125 18.903 19.000 0.048 0.000 1.139 221 A HN 0.960 nan 8.150 nan 0.000 0.513 222 D N -1.655 118.778 120.400 0.055 0.000 2.323 222 D HA 0.368 5.008 4.640 0.000 0.000 0.242 222 D C -2.590 173.740 176.300 0.051 0.000 1.347 222 D CA -1.055 52.975 54.000 0.051 0.000 0.988 222 D CB 0.853 41.688 40.800 0.059 0.000 1.314 222 D HN 0.222 nan 8.370 nan 0.000 0.564 223 P HA -0.001 nan 4.420 nan 0.000 0.235 223 P C 0.371 177.683 177.300 0.020 0.000 1.670 223 P CA 0.106 63.222 63.100 0.028 0.000 1.017 223 P CB 0.081 31.791 31.700 0.017 0.000 1.945 224 S N 0.550 116.270 115.700 0.033 0.000 2.306 224 S HA 0.075 4.545 4.470 0.000 0.000 0.173 224 S C 0.638 175.221 174.600 -0.029 0.000 1.105 224 S CA 0.032 58.243 58.200 0.018 0.000 1.383 224 S CB -0.289 62.941 63.200 0.050 0.000 0.808 224 S HN 0.113 nan 8.310 nan 0.000 0.424 225 E N 2.561 122.728 120.200 -0.056 0.000 2.081 225 E HA 0.366 4.716 4.350 0.000 0.000 0.276 225 E C -0.978 175.452 176.600 -0.284 0.000 0.950 225 E CA -0.214 56.019 56.400 -0.279 0.000 0.776 225 E CB 1.036 30.407 29.700 -0.549 0.000 1.094 225 E HN 0.467 nan 8.360 nan 0.000 0.402 226 E N 3.110 123.198 120.200 -0.188 0.000 2.044 226 E HA 0.192 4.542 4.350 0.000 0.000 0.282 226 E C -0.255 176.288 176.600 -0.094 0.000 1.031 226 E CA -0.398 55.987 56.400 -0.025 0.000 0.824 226 E CB 0.089 29.782 29.700 -0.012 0.000 1.076 226 E HN 0.224 nan 8.360 nan 0.000 0.395 227 F N 1.463 121.432 119.950 0.031 0.000 2.412 227 F HA 0.066 4.593 4.527 0.000 0.000 0.348 227 F C 1.568 177.160 175.800 -0.348 0.000 1.102 227 F CA -0.513 57.376 58.000 -0.185 0.000 1.196 227 F CB 0.653 39.511 39.000 -0.237 0.000 1.144 227 F HN 0.085 nan 8.300 nan 0.000 0.541 228 Q N 3.974 123.517 119.800 -0.427 0.000 2.780 228 Q HA 0.031 4.372 4.340 0.000 0.000 0.234 228 Q C 0.452 176.201 176.000 -0.419 0.000 1.355 228 Q CA 0.262 55.895 55.803 -0.284 0.000 0.919 228 Q CB -0.465 28.216 28.738 -0.095 0.000 1.645 228 Q HN 0.689 nan 8.270 nan 0.000 0.568 229 F N 0.283 119.966 119.950 -0.445 0.000 2.416 229 F HA 0.050 4.577 4.527 0.000 0.000 0.296 229 F C 0.813 176.460 175.800 -0.256 0.000 1.099 229 F CA 0.611 58.351 58.000 -0.432 0.000 1.427 229 F CB 0.443 39.066 39.000 -0.629 0.000 1.079 229 F HN 0.211 nan 8.300 nan 0.000 0.536 230 L N 1.019 122.252 121.223 0.017 0.000 2.436 230 L HA 0.665 5.006 4.340 0.000 0.000 0.268 230 L C -0.991 175.900 176.870 0.034 0.000 0.974 230 L CA -1.038 53.821 54.840 0.032 0.000 0.826 230 L CB 2.107 44.183 42.059 0.029 0.000 1.291 230 L HN -0.092 nan 8.230 nan 0.000 0.406 231 R N 1.512 122.046 120.500 0.056 0.000 2.728 231 R HA 0.419 4.760 4.340 0.000 0.000 0.274 231 R C -1.535 174.812 176.300 0.077 0.000 1.032 231 R CA -0.901 55.232 56.100 0.056 0.000 0.866 231 R CB 0.858 31.189 30.300 0.051 0.000 1.263 231 R HN 0.241 nan 8.270 nan 0.000 0.475 232 V N 1.846 121.800 119.914 0.067 0.000 2.372 232 V HA 0.659 4.780 4.120 0.000 0.000 0.261 232 V C 0.575 176.716 176.094 0.079 0.000 1.055 232 V CA 0.379 62.727 62.300 0.079 0.000 0.930 232 V CB 0.095 31.955 31.823 0.062 0.000 1.031 232 V HN 0.934 nan 8.190 nan 0.000 0.479 233 G N 7.513 116.376 108.800 0.106 0.000 2.690 233 G HA2 0.314 4.274 3.960 0.000 0.000 0.239 233 G HA3 0.314 4.274 3.960 0.000 0.000 0.239 233 G C -2.647 172.279 174.900 0.044 0.000 1.233 233 G CA -0.765 44.389 45.100 0.091 0.000 0.847 233 G HN 0.714 nan 8.290 nan 0.000 0.588 234 P HA 0.227 nan 4.420 nan 0.000 0.275 234 P C -0.513 176.768 177.300 -0.031 0.000 1.228 234 P CA -0.112 62.992 63.100 0.006 0.000 0.786 234 P CB 0.533 32.239 31.700 0.010 0.000 0.927 235 D N -0.618 119.763 120.400 -0.032 0.000 2.686 235 D HA -0.148 4.493 4.640 0.000 0.000 0.235 235 D C -0.009 176.214 176.300 -0.128 0.000 1.160 235 D CA 1.188 55.152 54.000 -0.060 0.000 0.645 235 D CB -1.490 39.274 40.800 -0.060 0.000 1.039 235 D HN 0.385 nan 8.370 nan 0.000 0.423 236 S N -0.300 115.346 115.700 -0.091 0.000 2.681 236 S HA 0.384 4.854 4.470 0.000 0.000 0.270 236 S C 0.962 175.523 174.600 -0.065 0.000 1.209 236 S CA -0.818 57.307 58.200 -0.125 0.000 0.988 236 S CB 1.057 64.276 63.200 0.032 0.000 1.006 236 S HN 0.277 nan 8.310 nan 0.000 0.558 237 N N 0.079 118.762 118.700 -0.030 0.000 2.451 237 N HA 0.134 4.874 4.740 0.000 0.000 0.264 237 N C -0.880 174.732 175.510 0.171 0.000 1.167 237 N CA -0.280 52.779 53.050 0.016 0.000 0.898 237 N CB 0.077 38.505 38.487 -0.098 0.000 1.176 237 N HN 0.307 nan 8.380 nan 0.000 0.507 238 V N 2.923 122.939 119.914 0.170 0.000 2.385 238 V HA 0.242 4.362 4.120 0.000 0.000 0.269 238 V C -1.835 174.348 176.094 0.147 0.000 1.043 238 V CA -1.540 60.863 62.300 0.172 0.000 0.906 238 V CB 1.244 33.134 31.823 0.110 0.000 0.995 238 V HN 0.223 nan 8.190 nan 0.000 0.467 239 P HA 0.107 nan 4.420 nan 0.000 0.262 239 P C -2.243 175.166 177.300 0.181 0.000 1.199 239 P CA -1.039 62.179 63.100 0.197 0.000 0.763 239 P CB 0.563 32.429 31.700 0.275 0.000 0.790 240 P HA -0.270 nan 4.420 nan 0.000 0.225 240 P C 1.428 178.723 177.300 -0.009 0.000 1.154 240 P CA 2.447 65.573 63.100 0.042 0.000 0.933 240 P CB -0.321 31.390 31.700 0.020 0.000 0.790 241 K N -1.779 118.570 120.400 -0.086 0.000 2.442 241 K HA -0.097 4.223 4.320 0.000 0.000 0.199 241 K C 0.992 177.314 176.600 -0.463 0.000 1.044 241 K CA 1.511 57.614 56.287 -0.306 0.000 0.941 241 K CB -0.797 31.421 32.500 -0.470 0.000 0.759 241 K HN 0.223 nan 8.250 nan 0.000 0.472 242 F N 0.418 120.368 119.950 0.000 0.000 2.706 242 F HA 0.329 4.857 4.527 0.000 0.000 0.313 242 F C 1.949 177.741 175.800 -0.013 0.000 1.096 242 F CA -0.769 57.226 58.000 -0.010 0.000 1.219 242 F CB 0.375 39.365 39.000 -0.017 0.000 1.051 242 F HN -0.164 nan 8.300 nan 0.000 0.568 243 R N 0.666 121.240 120.500 0.123 0.000 2.328 243 R HA 0.008 4.348 4.340 0.000 0.000 0.207 243 R C 1.838 178.167 176.300 0.047 0.000 1.056 243 R CA 0.912 57.059 56.100 0.078 0.000 1.016 243 R CB -0.020 30.314 30.300 0.057 0.000 0.872 243 R HN 0.309 nan 8.270 nan 0.000 0.471 244 A N 0.702 123.543 122.820 0.034 0.000 1.901 244 A HA 0.161 4.482 4.320 0.000 0.000 0.210 244 A C -0.715 176.888 177.584 0.032 0.000 1.208 244 A CA -0.074 51.973 52.037 0.018 0.000 0.644 244 A CB -0.721 18.274 19.000 -0.008 0.000 0.863 244 A HN 0.195 nan 8.150 nan 0.000 0.454 245 P HA -0.093 nan 4.420 nan 0.000 0.215 245 P C 1.745 179.076 177.300 0.051 0.000 1.157 245 P CA 1.172 64.312 63.100 0.067 0.000 0.863 245 P CB -0.027 31.750 31.700 0.129 0.000 0.787 246 V N 0.104 120.049 119.914 0.052 0.000 2.231 246 V HA -0.316 3.805 4.120 0.000 0.000 0.248 246 V C 2.578 178.681 176.094 0.016 0.000 1.054 246 V CA 2.664 64.971 62.300 0.011 0.000 1.015 246 V CB -1.507 30.311 31.823 -0.008 0.000 0.638 246 V HN 0.253 nan 8.190 nan 0.000 0.444 247 S N -0.961 114.754 115.700 0.025 0.000 2.402 247 S HA -0.236 4.234 4.470 0.000 0.000 0.233 247 S C 2.084 176.695 174.600 0.018 0.000 1.030 247 S CA 2.289 60.503 58.200 0.023 0.000 1.003 247 S CB -0.351 62.864 63.200 0.025 0.000 0.813 247 S HN 0.606 nan 8.310 nan 0.000 0.477 248 S N 1.131 116.842 115.700 0.018 0.000 2.387 248 S HA 0.168 4.638 4.470 0.000 0.000 0.226 248 S C 1.741 176.348 174.600 0.013 0.000 1.026 248 S CA 1.165 59.374 58.200 0.015 0.000 0.972 248 S CB -0.371 62.840 63.200 0.017 0.000 0.814 248 S HN 0.535 nan 8.310 nan 0.000 0.477 249 L N 0.518 121.749 121.223 0.014 0.000 2.056 249 L HA -0.128 4.212 4.340 0.000 0.000 0.207 249 L C 2.560 179.433 176.870 0.006 0.000 1.078 249 L CA 0.779 55.625 54.840 0.010 0.000 0.749 249 L CB -1.007 41.055 42.059 0.006 0.000 0.901 249 L HN 0.383 nan 8.230 nan 0.000 0.433 250 C N -0.298 119.007 119.300 0.008 0.000 2.398 250 C HA -0.211 4.249 4.460 0.000 0.000 0.276 250 C C 2.963 177.956 174.990 0.005 0.000 1.222 250 C CA 0.978 60.002 59.018 0.010 0.000 1.746 250 C CB -0.869 26.882 27.740 0.018 0.000 2.039 250 C HN 0.573 nan 8.230 nan 0.000 0.470 251 Q N 0.677 120.481 119.800 0.006 0.000 2.181 251 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 251 Q C 1.977 177.975 176.000 -0.003 0.000 0.980 251 Q CA 1.759 57.563 55.803 0.002 0.000 0.862 251 Q CB -0.330 28.410 28.738 0.003 0.000 0.905 251 Q HN 0.721 nan 8.270 nan 0.000 0.429 252 I N -0.385 120.184 120.570 -0.002 0.000 2.202 252 I HA -0.153 4.018 4.170 0.000 0.000 0.242 252 I C 2.326 178.434 176.117 -0.015 0.000 1.091 252 I CA 1.090 62.387 61.300 -0.005 0.000 1.368 252 I CB -0.712 37.288 38.000 -0.000 0.000 1.058 252 I HN 0.227 nan 8.210 nan 0.000 0.410 253 G N 0.776 109.568 108.800 -0.013 0.000 2.509 253 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 253 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 253 G C 1.343 176.202 174.900 -0.068 0.000 1.124 253 G CA 0.530 45.617 45.100 -0.020 0.000 0.776 253 G HN 0.308 nan 8.290 nan 0.000 0.547 254 N N 0.593 119.258 118.700 -0.059 0.000 2.290 254 N HA 0.019 4.759 4.740 0.000 0.000 0.179 254 N C 2.065 177.523 175.510 -0.086 0.000 1.016 254 N CA 0.594 53.590 53.050 -0.090 0.000 0.871 254 N CB -0.226 38.261 38.487 -0.000 0.000 0.987 254 N HN 0.288 nan 8.380 nan 0.000 0.431 255 K N 1.096 121.472 120.400 -0.040 0.000 2.032 255 K HA -0.122 4.198 4.320 0.000 0.000 0.209 255 K C 1.922 178.494 176.600 -0.047 0.000 1.048 255 K CA 1.219 57.493 56.287 -0.023 0.000 0.927 255 K CB -0.073 32.421 32.500 -0.011 0.000 0.712 255 K HN 0.325 nan 8.250 nan 0.000 0.441 256 Q N 0.441 120.204 119.800 -0.060 0.000 2.096 256 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 256 Q C 2.245 178.181 176.000 -0.107 0.000 0.982 256 Q CA 1.353 57.118 55.803 -0.065 0.000 0.850 256 Q CB -0.319 28.391 28.738 -0.048 0.000 0.901 256 Q HN 0.404 nan 8.270 nan 0.000 0.422 257 I N 1.070 121.511 120.570 -0.215 0.000 2.264 257 I HA -0.265 3.905 4.170 0.000 0.000 0.248 257 I C 2.436 178.368 176.117 -0.309 0.000 1.111 257 I CA 1.022 62.087 61.300 -0.392 0.000 1.382 257 I CB -0.385 37.022 38.000 -0.989 0.000 1.060 257 I HN 0.128 nan 8.210 nan 0.000 0.418 258 A N 0.595 123.303 122.820 -0.187 0.000 1.969 258 A HA -0.052 4.269 4.320 0.000 0.000 0.218 258 A C 2.499 180.090 177.584 0.012 0.000 1.169 258 A CA 1.453 53.471 52.037 -0.032 0.000 0.635 258 A CB -0.658 18.395 19.000 0.088 0.000 0.810 258 A HN 0.411 nan 8.150 nan 0.000 0.445 259 A N -1.155 121.665 122.820 -0.001 0.000 2.125 259 A HA 0.117 4.437 4.320 0.000 0.000 0.219 259 A C 1.886 179.512 177.584 0.071 0.000 1.156 259 A CA 1.380 53.435 52.037 0.031 0.000 0.671 259 A CB -0.318 18.681 19.000 -0.001 0.000 0.794 259 A HN 0.410 nan 8.150 nan 0.000 0.459 260 L N -1.680 119.574 121.223 0.051 0.000 2.408 260 L HA 0.082 4.422 4.340 0.000 0.000 0.215 260 L C 2.135 179.116 176.870 0.185 0.000 1.081 260 L CA 0.602 55.532 54.840 0.150 0.000 0.840 260 L CB 0.252 42.362 42.059 0.085 0.000 1.002 260 L HN 0.148 nan 8.230 nan 0.000 0.468 261 V N -1.805 118.154 119.914 0.075 0.000 2.871 261 V HA -0.101 4.019 4.120 0.000 0.000 0.256 261 V C 2.083 178.215 176.094 0.063 0.000 1.082 261 V CA 0.961 63.297 62.300 0.059 0.000 1.105 261 V CB 0.410 32.253 31.823 0.034 0.000 0.713 261 V HN 0.181 nan 8.190 nan 0.000 0.473 262 V N -1.194 118.776 119.914 0.093 0.000 2.725 262 V HA -0.111 4.009 4.120 0.000 0.000 0.247 262 V C 1.870 178.019 176.094 0.093 0.000 1.058 262 V CA 1.411 63.764 62.300 0.088 0.000 1.080 262 V CB -0.073 31.809 31.823 0.098 0.000 0.713 262 V HN 0.826 nan 8.190 nan 0.000 0.465 263 W N 1.357 122.624 121.300 -0.056 0.000 2.379 263 W HA -0.115 4.545 4.660 0.001 0.000 0.307 263 W C 2.291 178.726 176.519 -0.140 0.000 1.200 263 W CA 1.947 59.245 57.345 -0.078 0.000 1.297 263 W CB -0.485 28.926 29.460 -0.082 0.000 1.140 263 W HN 0.169 nan 8.180 nan 0.000 0.507 264 A N 1.460 124.037 122.820 -0.405 0.000 1.865 264 A HA -0.250 4.070 4.320 0.000 0.000 0.217 264 A C 2.188 179.334 177.584 -0.731 0.000 1.191 264 A CA 2.336 53.787 52.037 -0.977 0.000 0.623 264 A CB -1.297 17.249 19.000 -0.757 0.000 0.826 264 A HN 0.488 nan 8.150 nan 0.000 0.444 265 R N -0.484 119.873 120.500 -0.238 0.000 2.119 265 R HA -0.237 4.103 4.340 0.000 0.000 0.246 265 R C 1.262 177.578 176.300 0.027 0.000 1.146 265 R CA 2.241 58.385 56.100 0.073 0.000 0.962 265 R CB -0.472 29.878 30.300 0.083 0.000 0.863 265 R HN 0.442 nan 8.270 nan 0.000 0.442 266 D N 0.436 120.768 120.400 -0.112 0.000 2.162 266 D HA 0.027 4.667 4.640 0.000 0.000 0.203 266 D C 0.688 176.892 176.300 -0.160 0.000 0.967 266 D CA 0.508 54.447 54.000 -0.101 0.000 0.840 266 D CB -0.155 40.598 40.800 -0.078 0.000 0.972 266 D HN 0.240 nan 8.370 nan 0.000 0.482 267 I N 2.392 122.757 120.570 -0.343 0.000 3.163 267 I HA -0.165 4.005 4.170 0.000 0.000 0.332 267 I C -2.023 174.008 176.117 -0.142 0.000 1.205 267 I CA -0.675 60.425 61.300 -0.334 0.000 1.473 267 I CB 0.016 37.677 38.000 -0.565 0.000 1.300 267 I HN -0.190 nan 8.210 nan 0.000 0.532 268 P HA -0.086 nan 4.420 nan 0.000 0.258 268 P C -0.011 177.186 177.300 -0.171 0.000 1.172 268 P CA 0.876 63.832 63.100 -0.240 0.000 0.762 268 P CB 0.203 31.742 31.700 -0.268 0.000 0.764 269 H N 0.474 119.545 119.070 0.001 0.000 4.580 269 H HA -0.234 4.322 4.556 0.000 0.000 0.103 269 H C 1.229 176.552 175.328 -0.008 0.000 0.617 269 H CA 1.491 57.533 56.048 -0.009 0.000 1.189 269 H CB -2.175 27.578 29.762 -0.016 0.000 0.548 269 H HN 0.454 nan 8.280 nan 0.000 0.662 270 F N 2.903 122.842 119.950 -0.018 0.000 2.147 270 F HA -0.249 4.278 4.527 0.001 0.000 0.301 270 F C 2.510 178.282 175.800 -0.047 0.000 1.084 270 F CA 2.436 60.398 58.000 -0.063 0.000 1.268 270 F CB -0.133 38.777 39.000 -0.151 0.000 1.009 270 F HN 0.295 nan 8.300 nan 0.000 0.486 271 S N -1.392 114.277 115.700 -0.052 0.000 2.603 271 S HA -0.030 4.441 4.470 0.000 0.000 0.220 271 S C 1.346 175.871 174.600 -0.126 0.000 0.967 271 S CA 0.267 58.394 58.200 -0.121 0.000 0.920 271 S CB -0.167 63.035 63.200 0.003 0.000 0.773 271 S HN 0.469 nan 8.310 nan 0.000 0.529 272 Q N 0.768 120.515 119.800 -0.088 0.000 2.280 272 Q HA 0.448 4.788 4.340 0.000 0.000 0.202 272 Q C -0.319 175.614 176.000 -0.112 0.000 0.903 272 Q CA 0.021 55.788 55.803 -0.061 0.000 0.948 272 Q CB -0.023 28.723 28.738 0.013 0.000 1.058 272 Q HN 0.571 nan 8.270 nan 0.000 0.493 273 L N 0.857 121.954 121.223 -0.210 0.000 2.350 273 L HA 0.210 4.551 4.340 0.000 0.000 0.275 273 L C 0.453 177.208 176.870 -0.192 0.000 1.099 273 L CA -0.893 53.811 54.840 -0.228 0.000 0.808 273 L CB 0.820 42.654 42.059 -0.376 0.000 1.149 273 L HN 0.041 nan 8.230 nan 0.000 0.442 274 E N 2.050 122.170 120.200 -0.135 0.000 2.608 274 E HA -0.189 4.161 4.350 0.000 0.000 0.259 274 E C 0.692 177.220 176.600 -0.120 0.000 0.951 274 E CA 0.240 56.580 56.400 -0.100 0.000 0.945 274 E CB 0.690 30.346 29.700 -0.074 0.000 0.916 274 E HN 0.460 nan 8.360 nan 0.000 0.477 275 M N 4.187 123.728 119.600 -0.098 0.000 2.106 275 M HA -0.202 4.278 4.480 0.000 0.000 0.259 275 M C 1.226 177.486 176.300 -0.067 0.000 1.068 275 M CA 1.930 57.176 55.300 -0.091 0.000 1.100 275 M CB -0.193 32.372 32.600 -0.057 0.000 1.351 275 M HN 0.657 nan 8.290 nan 0.000 0.404 276 E N 0.677 120.847 120.200 -0.049 0.000 2.108 276 E HA -0.238 4.112 4.350 0.000 0.000 0.203 276 E C 1.695 178.279 176.600 -0.026 0.000 1.022 276 E CA 2.037 58.419 56.400 -0.029 0.000 0.823 276 E CB -0.483 29.201 29.700 -0.026 0.000 0.744 276 E HN 0.608 nan 8.360 nan 0.000 0.456 277 D N -0.323 120.046 120.400 -0.052 0.000 2.144 277 D HA -0.129 4.511 4.640 0.000 0.000 0.200 277 D C 1.910 178.175 176.300 -0.058 0.000 0.978 277 D CA 0.749 54.718 54.000 -0.053 0.000 0.833 277 D CB -0.287 40.461 40.800 -0.087 0.000 0.961 277 D HN 0.219 nan 8.370 nan 0.000 0.470 278 Q N 0.015 119.727 119.800 -0.146 0.000 2.096 278 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 278 Q C 2.282 178.361 176.000 0.132 0.000 0.982 278 Q CA 0.983 56.691 55.803 -0.157 0.000 0.850 278 Q CB -0.086 28.510 28.738 -0.236 0.000 0.901 278 Q HN 0.287 nan 8.270 nan 0.000 0.422 279 I N -0.102 120.511 120.570 0.071 0.000 2.202 279 I HA -0.292 3.879 4.170 0.000 0.000 0.242 279 I C 1.890 178.084 176.117 0.128 0.000 1.091 279 I CA 1.013 62.375 61.300 0.104 0.000 1.368 279 I CB -0.075 37.958 38.000 0.056 0.000 1.058 279 I HN 0.219 nan 8.210 nan 0.000 0.410 280 L N -0.164 121.116 121.223 0.095 0.000 2.201 280 L HA -0.179 4.162 4.340 0.000 0.000 0.212 280 L C 2.290 179.238 176.870 0.130 0.000 1.105 280 L CA 0.962 55.862 54.840 0.101 0.000 0.775 280 L CB -0.370 41.726 42.059 0.061 0.000 0.913 280 L HN 0.309 nan 8.230 nan 0.000 0.440 281 L N -0.884 120.436 121.223 0.161 0.000 2.179 281 L HA -0.123 4.217 4.340 0.000 0.000 0.208 281 L C 2.333 179.320 176.870 0.195 0.000 1.096 281 L CA 0.995 55.945 54.840 0.182 0.000 0.779 281 L CB -0.144 42.078 42.059 0.272 0.000 0.922 281 L HN 0.245 nan 8.230 nan 0.000 0.443 282 I N -0.301 120.413 120.570 0.239 0.000 2.339 282 I HA -0.214 3.956 4.170 0.000 0.000 0.245 282 I C 2.652 178.966 176.117 0.328 0.000 1.096 282 I CA 0.847 62.290 61.300 0.237 0.000 1.408 282 I CB -0.122 38.015 38.000 0.228 0.000 1.092 282 I HN 0.196 nan 8.210 nan 0.000 0.423 283 K N 1.199 121.791 120.400 0.321 0.000 2.063 283 K HA -0.171 4.149 4.320 0.000 0.000 0.208 283 K C 1.886 178.723 176.600 0.395 0.000 1.048 283 K CA 1.671 58.212 56.287 0.424 0.000 0.928 283 K CB -0.371 32.296 32.500 0.279 0.000 0.713 283 K HN 0.381 nan 8.250 nan 0.000 0.442 284 G N -0.399 108.536 108.800 0.224 0.000 2.708 284 G HA2 -0.143 3.817 3.960 0.000 0.000 0.210 284 G HA3 -0.143 3.817 3.960 0.000 0.000 0.210 284 G C 0.863 175.808 174.900 0.074 0.000 1.141 284 G CA 1.026 46.200 45.100 0.123 0.000 0.788 284 G HN 0.474 nan 8.290 nan 0.000 0.531 285 S N -1.830 113.945 115.700 0.126 0.000 2.800 285 S HA 0.017 4.488 4.470 0.000 0.000 0.266 285 S C 1.639 176.262 174.600 0.038 0.000 1.029 285 S CA 0.188 58.408 58.200 0.032 0.000 1.302 285 S CB -0.871 62.353 63.200 0.040 0.000 1.212 285 S HN 0.591 nan 8.310 nan 0.000 0.683 286 W N 3.957 125.317 121.300 0.100 0.000 2.289 286 W HA -0.265 4.396 4.660 0.001 0.000 0.331 286 W C 1.742 178.291 176.519 0.050 0.000 1.283 286 W CA 1.617 58.996 57.345 0.055 0.000 1.252 286 W CB -1.787 27.699 29.460 0.042 0.000 1.153 286 W HN 0.465 nan 8.180 nan 0.000 0.467 287 N N 1.840 119.997 118.700 -0.906 0.000 2.060 287 N HA -0.279 4.461 4.740 0.000 0.000 0.195 287 N C 1.634 176.966 175.510 -0.296 0.000 1.028 287 N CA 2.930 55.478 53.050 -0.835 0.000 0.861 287 N CB -0.566 37.200 38.487 -1.200 0.000 1.029 287 N HN 0.473 nan 8.380 nan 0.000 0.428 288 E N 0.451 120.530 120.200 -0.201 0.000 2.110 288 E HA -0.113 4.237 4.350 0.000 0.000 0.193 288 E C 2.241 178.815 176.600 -0.042 0.000 0.988 288 E CA 0.698 57.039 56.400 -0.099 0.000 0.804 288 E CB -0.140 29.502 29.700 -0.097 0.000 0.745 288 E HN 0.410 nan 8.360 nan 0.000 0.458 289 L N 0.745 121.948 121.223 -0.034 0.000 2.265 289 L HA -0.154 4.186 4.340 0.000 0.000 0.215 289 L C 2.199 179.084 176.870 0.025 0.000 1.117 289 L CA 0.609 55.451 54.840 0.003 0.000 0.782 289 L CB -0.115 41.951 42.059 0.011 0.000 0.914 289 L HN 0.202 nan 8.230 nan 0.000 0.441 290 L N -1.248 119.985 121.223 0.016 0.000 2.202 290 L HA -0.110 4.230 4.340 0.000 0.000 0.205 290 L C 2.316 179.190 176.870 0.006 0.000 1.083 290 L CA 0.548 55.395 54.840 0.013 0.000 0.790 290 L CB -0.177 41.897 42.059 0.025 0.000 0.942 290 L HN 0.244 nan 8.230 nan 0.000 0.452 291 L N -1.285 119.942 121.223 0.006 0.000 2.093 291 L HA -0.223 4.117 4.340 0.000 0.000 0.208 291 L C 2.569 179.482 176.870 0.071 0.000 1.085 291 L CA 1.169 56.013 54.840 0.007 0.000 0.755 291 L CB -0.473 41.582 42.059 -0.005 0.000 0.904 291 L HN 0.185 nan 8.230 nan 0.000 0.435 292 F N 1.151 121.074 119.950 -0.045 0.000 2.075 292 F HA -0.208 4.319 4.527 0.000 0.000 0.297 292 F C 2.541 178.396 175.800 0.091 0.000 1.113 292 F CA 1.262 59.263 58.000 0.001 0.000 1.218 292 F CB -0.526 38.437 39.000 -0.062 0.000 0.984 292 F HN -0.007 nan 8.300 nan 0.000 0.472 293 A N 0.250 123.102 122.820 0.054 0.000 1.978 293 A HA -0.170 4.150 4.320 0.000 0.000 0.220 293 A C 2.386 179.939 177.584 -0.052 0.000 1.170 293 A CA 1.867 53.915 52.037 0.019 0.000 0.636 293 A CB -1.118 17.890 19.000 0.014 0.000 0.810 293 A HN 0.506 nan 8.150 nan 0.000 0.448 294 I N -0.682 119.845 120.570 -0.072 0.000 2.162 294 I HA -0.226 3.944 4.170 0.000 0.000 0.238 294 I C 3.008 179.028 176.117 -0.162 0.000 1.076 294 I CA 1.038 62.265 61.300 -0.121 0.000 1.353 294 I CB -0.478 37.453 38.000 -0.115 0.000 1.063 294 I HN 0.353 nan 8.210 nan 0.000 0.408 295 A N 0.617 123.350 122.820 -0.144 0.000 1.978 295 A HA -0.276 4.044 4.320 0.000 0.000 0.220 295 A C 2.247 179.737 177.584 -0.157 0.000 1.170 295 A CA 1.482 53.425 52.037 -0.157 0.000 0.636 295 A CB -1.146 17.789 19.000 -0.108 0.000 0.810 295 A HN 0.750 nan 8.150 nan 0.000 0.448 296 W N 0.513 121.533 121.300 -0.467 0.000 2.381 296 W HA -0.192 4.468 4.660 0.000 0.000 0.321 296 W C 2.404 178.644 176.519 -0.466 0.000 1.196 296 W CA 1.535 58.535 57.345 -0.575 0.000 1.304 296 W CB -0.301 28.616 29.460 -0.906 0.000 1.166 296 W HN 0.292 nan 8.180 nan 0.000 0.473 297 R N 0.314 120.664 120.500 -0.250 0.000 2.096 297 R HA -0.176 4.164 4.340 0.000 0.000 0.240 297 R C 2.200 178.191 176.300 -0.515 0.000 1.139 297 R CA 2.180 58.036 56.100 -0.407 0.000 0.952 297 R CB -0.940 29.174 30.300 -0.310 0.000 0.854 297 R HN 0.041 nan 8.270 nan 0.000 0.436 298 S N 0.621 116.070 115.700 -0.418 0.000 2.584 298 S HA -0.045 4.425 4.470 0.000 0.000 0.240 298 S C 1.583 175.988 174.600 -0.326 0.000 0.975 298 S CA 0.712 58.664 58.200 -0.413 0.000 0.949 298 S CB -0.062 62.957 63.200 -0.303 0.000 0.761 298 S HN 0.279 nan 8.310 nan 0.000 0.536 299 M N 0.293 119.685 119.600 -0.346 0.000 2.319 299 M HA -0.045 4.435 4.480 0.000 0.000 0.265 299 M C 1.811 177.982 176.300 -0.214 0.000 1.068 299 M CA 1.094 56.230 55.300 -0.273 0.000 1.118 299 M CB -0.215 32.179 32.600 -0.344 0.000 1.395 299 M HN 0.133 nan 8.290 nan 0.000 0.435 300 E N 0.246 120.301 120.200 -0.243 0.000 2.076 300 E HA -0.014 4.337 4.350 0.000 0.000 0.190 300 E C 1.636 178.327 176.600 0.151 0.000 0.979 300 E CA 1.172 57.528 56.400 -0.074 0.000 0.807 300 E CB -0.354 29.309 29.700 -0.061 0.000 0.761 300 E HN 0.456 nan 8.360 nan 0.000 0.454 301 F N -0.020 119.867 119.950 -0.105 0.000 2.202 301 F HA -0.066 4.461 4.527 0.000 0.000 0.301 301 F C 0.665 176.436 175.800 -0.047 0.000 1.082 301 F CA 0.267 58.228 58.000 -0.065 0.000 1.313 301 F CB 0.239 39.210 39.000 -0.048 0.000 1.024 301 F HN -0.057 nan 8.300 nan 0.000 0.495 302 L N 0.214 121.515 121.223 0.130 0.000 2.476 302 L HA 0.200 4.540 4.340 0.000 0.000 0.269 302 L C 0.332 177.213 176.870 0.019 0.000 0.965 302 L CA -0.346 54.534 54.840 0.067 0.000 0.845 302 L CB 2.077 44.180 42.059 0.074 0.000 1.259 302 L HN -0.173 nan 8.230 nan 0.000 0.403 303 T N -2.661 111.901 114.554 0.014 0.000 3.243 303 T HA 0.381 4.731 4.350 0.000 0.000 0.264 303 T C 0.297 175.000 174.700 0.005 0.000 1.000 303 T CA 0.232 62.331 62.100 -0.001 0.000 0.901 303 T CB 0.273 69.137 68.868 -0.006 0.000 1.083 303 T HN 0.607 nan 8.240 nan 0.000 0.559 317 T N 0.372 114.930 114.554 0.006 0.000 2.912 317 T HA 0.860 5.211 4.350 0.000 0.000 0.288 317 T C 0.026 174.732 174.700 0.009 0.000 1.030 317 T CA 0.276 62.380 62.100 0.008 0.000 1.020 317 T CB 1.017 nan 68.868 nan 0.000 1.056 317 T HN 1.288 nan 8.240 nan 0.000 0.480 318 S N 3.157 118.863 115.700 0.010 0.000 2.422 318 S HA 0.705 5.175 4.470 0.000 0.000 0.308 318 S C -2.481 172.128 174.600 0.015 0.000 1.097 318 S CA -1.616 56.590 58.200 0.011 0.000 1.099 318 S CB -0.223 nan 63.200 nan 0.000 0.976 318 S HN 0.501 nan 8.310 nan 0.000 0.471 319 P HA 0.230 nan 4.420 nan 0.000 0.268 319 P C -2.592 174.732 177.300 0.040 0.000 1.204 319 P CA -1.004 62.114 63.100 0.030 0.000 0.768 319 P CB 0.138 31.855 31.700 0.027 0.000 0.842 320 P HA -0.056 nan 4.420 nan 0.000 0.259 320 P C 0.293 177.669 177.300 0.126 0.000 1.211 320 P CA 0.345 63.489 63.100 0.072 0.000 0.810 320 P CB 0.477 32.208 31.700 0.052 0.000 0.815 321 Q N 1.927 121.754 119.800 0.046 0.000 2.488 321 Q HA 0.069 4.410 4.340 0.000 0.000 0.211 321 Q C 0.878 176.874 176.000 -0.007 0.000 0.967 321 Q CA 0.718 56.463 55.803 -0.096 0.000 0.926 321 Q CB 0.143 28.764 28.738 -0.195 0.000 0.992 321 Q HN 0.565 nan 8.270 nan 0.000 0.506 322 L N 0.259 121.588 121.223 0.177 0.000 2.334 322 L HA 0.587 4.928 4.340 0.000 0.000 0.270 322 L C -0.272 176.720 176.870 0.203 0.000 1.018 322 L CA -0.574 54.419 54.840 0.256 0.000 0.811 322 L CB 1.675 43.894 42.059 0.266 0.000 1.271 322 L HN 0.068 nan 8.230 nan 0.000 0.443 323 M N 2.273 121.973 119.600 0.166 0.000 2.294 323 M HA 0.231 4.712 4.480 0.000 0.000 0.280 323 M C -1.696 174.594 176.300 -0.017 0.000 1.085 323 M CA -0.364 54.880 55.300 -0.094 0.000 0.969 323 M CB 1.810 34.181 32.600 -0.380 0.000 1.770 323 M HN 0.695 nan 8.290 nan 0.000 0.485 324 C N 6.173 125.367 119.300 -0.177 0.000 2.303 324 C HA 0.440 4.900 4.460 0.000 0.000 0.341 324 C C 1.138 176.043 174.990 -0.142 0.000 1.244 324 C CA -0.508 58.384 59.018 -0.209 0.000 1.765 324 C CB -0.762 26.589 27.740 -0.648 0.000 2.379 324 C HN 1.071 nan 8.230 nan 0.000 0.530 325 L N 4.978 126.170 121.223 -0.051 0.000 2.162 325 L HA 0.213 4.553 4.340 0.000 0.000 0.205 325 L C 0.950 177.793 176.870 -0.046 0.000 1.086 325 L CA 0.697 55.513 54.840 -0.041 0.000 0.778 325 L CB -0.360 41.698 42.059 -0.002 0.000 0.928 325 L HN 0.837 nan 8.230 nan 0.000 0.446 326 M N -3.589 115.991 119.600 -0.034 0.000 2.605 326 M HA 0.452 4.933 4.480 0.000 0.000 0.281 326 M C -2.883 173.412 176.300 -0.008 0.000 1.166 326 M CA -1.605 53.676 55.300 -0.032 0.000 0.875 326 M CB 1.221 33.813 32.600 -0.013 0.000 1.732 326 M HN -0.367 nan 8.290 nan 0.000 0.504 327 P HA 0.032 nan 4.420 nan 0.000 0.265 327 P C 0.825 178.175 177.300 0.083 0.000 1.151 327 P CA 2.337 65.459 63.100 0.037 0.000 0.755 327 P CB 0.143 31.855 31.700 0.020 0.000 0.756 328 G N 2.110 111.004 108.800 0.158 0.000 2.366 328 G HA2 -0.104 3.856 3.960 0.000 0.000 0.299 328 G HA3 -0.104 3.856 3.960 0.000 0.000 0.299 328 G C -0.085 174.868 174.900 0.088 0.000 1.020 328 G CA 0.584 45.751 45.100 0.113 0.000 1.026 328 G HN 0.667 nan 8.290 nan 0.000 0.512 329 M N 0.372 120.046 119.600 0.124 0.000 2.516 329 M HA 0.430 4.910 4.480 0.000 0.000 0.168 329 M C -0.469 175.916 176.300 0.143 0.000 0.973 329 M CA -0.351 55.007 55.300 0.096 0.000 0.887 329 M CB 0.680 33.316 32.600 0.058 0.000 3.022 329 M HN 0.650 nan 8.290 nan 0.000 0.377 330 T N 4.477 119.151 114.554 0.199 0.000 2.801 330 T HA 0.578 4.928 4.350 0.000 0.000 0.306 330 T C -0.063 174.763 174.700 0.210 0.000 1.020 330 T CA -0.486 61.773 62.100 0.265 0.000 0.948 330 T CB 0.140 69.285 68.868 0.462 0.000 0.962 330 T HN 0.723 nan 8.240 nan 0.000 0.465 331 L N 4.308 125.641 121.223 0.185 0.000 2.554 331 L HA 0.143 4.483 4.340 0.000 0.000 0.293 331 L C 0.587 177.635 176.870 0.296 0.000 1.252 331 L CA 0.046 55.017 54.840 0.217 0.000 0.862 331 L CB 0.130 42.336 42.059 0.244 0.000 1.113 331 L HN 0.746 nan 8.230 nan 0.000 0.510 332 H N 1.787 120.927 119.070 0.117 0.000 2.492 332 H HA 0.229 4.785 4.556 0.000 0.000 0.345 332 H C 0.722 175.951 175.328 -0.166 0.000 1.136 332 H CA -0.622 55.453 56.048 0.046 0.000 1.202 332 H CB 1.144 30.909 29.762 0.003 0.000 1.524 332 H HN 0.453 nan 8.280 nan 0.000 0.506 333 R N 2.714 122.690 120.500 -0.873 0.000 2.211 333 R HA -0.191 4.150 4.340 0.000 0.000 0.240 333 R C 0.410 176.349 176.300 -0.602 0.000 1.144 333 R CA 1.877 57.239 56.100 -1.229 0.000 0.992 333 R CB 0.022 29.700 30.300 -1.037 0.000 0.869 333 R HN 0.665 nan 8.270 nan 0.000 0.462 334 N N -0.632 117.965 118.700 -0.172 0.000 2.409 334 N HA -0.081 4.660 4.740 0.000 0.000 0.179 334 N C 1.218 176.699 175.510 -0.049 0.000 1.032 334 N CA 1.410 54.454 53.050 -0.009 0.000 0.898 334 N CB 0.278 38.876 38.487 0.185 0.000 0.971 334 N HN 0.236 nan 8.380 nan 0.000 0.441 335 S N -1.291 114.383 115.700 -0.044 0.000 2.556 335 S HA 0.358 4.828 4.470 0.000 0.000 0.216 335 S C 1.745 176.274 174.600 -0.119 0.000 0.970 335 S CA 0.075 58.239 58.200 -0.060 0.000 0.912 335 S CB 0.330 63.531 63.200 0.001 0.000 0.790 335 S HN 0.271 nan 8.310 nan 0.000 0.504 336 A N 2.311 125.010 122.820 -0.201 0.000 1.897 336 A HA 0.189 4.509 4.320 0.000 0.000 0.215 336 A C 2.099 179.584 177.584 -0.165 0.000 1.181 336 A CA 0.762 52.680 52.037 -0.199 0.000 0.620 336 A CB -0.598 18.108 19.000 -0.490 0.000 0.821 336 A HN 0.429 nan 8.150 nan 0.000 0.443 337 L N -0.341 120.769 121.223 -0.189 0.000 1.961 337 L HA -0.170 4.170 4.340 0.000 0.000 0.210 337 L C 2.561 179.379 176.870 -0.087 0.000 1.072 337 L CA 2.539 57.307 54.840 -0.119 0.000 0.749 337 L CB -1.433 40.557 42.059 -0.115 0.000 0.889 337 L HN 0.542 nan 8.230 nan 0.000 0.432 338 Q N -0.177 119.563 119.800 -0.099 0.000 2.389 338 Q HA -0.174 4.167 4.340 0.000 0.000 0.213 338 Q C 1.621 177.526 176.000 -0.159 0.000 0.989 338 Q CA 1.835 57.567 55.803 -0.118 0.000 0.891 338 Q CB -0.207 28.448 28.738 -0.138 0.000 0.923 338 Q HN 0.511 nan 8.270 nan 0.000 0.455 339 A N -2.021 120.713 122.820 -0.143 0.000 2.308 339 A HA 0.503 4.823 4.320 0.000 0.000 0.217 339 A C 1.625 179.222 177.584 0.022 0.000 1.216 339 A CA 0.694 52.656 52.037 -0.126 0.000 0.864 339 A CB -0.216 18.673 19.000 -0.184 0.000 0.902 339 A HN 0.589 nan 8.150 nan 0.000 0.499 340 G N -0.750 108.062 108.800 0.021 0.000 2.267 340 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 340 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 340 G C 1.128 176.083 174.900 0.092 0.000 0.998 340 G CA 0.899 46.053 45.100 0.089 0.000 0.620 340 G HN 1.613 nan 8.290 nan 0.000 0.529 341 V N 0.352 120.269 119.914 0.005 0.000 3.570 341 V HA 0.567 4.687 4.120 0.000 0.000 0.293 341 V C 2.122 178.204 176.094 -0.020 0.000 1.237 341 V CA 1.289 63.526 62.300 -0.104 0.000 1.226 341 V CB -0.458 31.187 31.823 -0.296 0.000 1.028 341 V HN 0.964 nan 8.190 nan 0.000 0.430 342 G N 0.460 109.251 108.800 -0.015 0.000 2.479 342 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 342 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 342 G C 1.345 176.284 174.900 0.066 0.000 1.115 342 G CA 0.950 46.032 45.100 -0.029 0.000 0.757 342 G HN 0.618 nan 8.290 nan 0.000 0.560 343 Q N -0.507 119.337 119.800 0.072 0.000 2.245 343 Q HA 0.185 4.525 4.340 0.000 0.000 0.201 343 Q C 2.232 178.290 176.000 0.097 0.000 0.955 343 Q CA 0.397 56.251 55.803 0.086 0.000 0.870 343 Q CB -0.117 28.667 28.738 0.077 0.000 0.945 343 Q HN 0.560 nan 8.270 nan 0.000 0.461 344 I N -0.211 120.415 120.570 0.094 0.000 2.876 344 I HA -0.116 4.054 4.170 0.000 0.000 0.264 344 I C 1.541 177.692 176.117 0.057 0.000 1.204 344 I CA 0.294 61.632 61.300 0.063 0.000 1.485 344 I CB 0.062 38.080 38.000 0.030 0.000 1.103 344 I HN 0.260 nan 8.210 nan 0.000 0.446 345 F N 1.980 121.901 119.950 -0.049 0.000 2.146 345 F HA -0.239 4.288 4.527 0.001 0.000 0.298 345 F C 2.100 177.874 175.800 -0.042 0.000 1.096 345 F CA 1.829 59.797 58.000 -0.054 0.000 1.275 345 F CB -0.321 38.638 39.000 -0.067 0.000 1.008 345 F HN 0.131 nan 8.300 nan 0.000 0.480 346 D N -0.216 120.349 120.400 0.275 0.000 2.149 346 D HA -0.109 4.531 4.640 0.000 0.000 0.201 346 D C 2.410 178.734 176.300 0.040 0.000 0.972 346 D CA 0.845 54.943 54.000 0.163 0.000 0.835 346 D CB -0.284 40.599 40.800 0.138 0.000 0.966 346 D HN 0.293 nan 8.370 nan 0.000 0.476 347 R N 0.539 121.059 120.500 0.033 0.000 2.081 347 R HA -0.096 4.244 4.340 0.000 0.000 0.235 347 R C 2.391 178.676 176.300 -0.025 0.000 1.131 347 R CA 0.673 56.779 56.100 0.011 0.000 0.960 347 R CB -0.234 30.080 30.300 0.023 0.000 0.856 347 R HN 0.006 nan 8.270 nan 0.000 0.436 348 V N 1.498 121.369 119.914 -0.071 0.000 2.214 348 V HA -0.303 3.818 4.120 0.000 0.000 0.244 348 V C 2.279 178.305 176.094 -0.115 0.000 1.045 348 V CA 2.099 64.332 62.300 -0.111 0.000 0.993 348 V CB -0.631 31.067 31.823 -0.207 0.000 0.633 348 V HN 0.322 nan 8.190 nan 0.000 0.449 349 L N 1.018 122.132 121.223 -0.182 0.000 2.129 349 L HA -0.206 4.134 4.340 0.000 0.000 0.212 349 L C 2.495 179.329 176.870 -0.061 0.000 1.087 349 L CA 1.935 56.692 54.840 -0.138 0.000 0.757 349 L CB -0.961 40.997 42.059 -0.168 0.000 0.896 349 L HN 0.593 nan 8.230 nan 0.000 0.434 350 S N -1.291 114.390 115.700 -0.031 0.000 2.412 350 S HA -0.042 4.429 4.470 0.000 0.000 0.223 350 S C 1.775 176.376 174.600 0.001 0.000 1.048 350 S CA 0.068 58.264 58.200 -0.007 0.000 0.954 350 S CB -0.192 63.013 63.200 0.008 0.000 0.840 350 S HN 0.365 nan 8.310 nan 0.000 0.503 351 E N 0.589 120.791 120.200 0.003 0.000 2.274 351 E HA 0.138 4.489 4.350 0.000 0.000 0.194 351 E C 1.448 178.065 176.600 0.028 0.000 0.996 351 E CA 0.721 57.130 56.400 0.015 0.000 0.840 351 E CB 0.041 29.751 29.700 0.016 0.000 0.772 351 E HN 0.493 nan 8.360 nan 0.000 0.491 352 L N -1.675 119.561 121.223 0.020 0.000 2.920 352 L HA 0.071 4.411 4.340 0.000 0.000 0.168 352 L C 2.230 179.109 176.870 0.015 0.000 1.141 352 L CA 0.091 54.959 54.840 0.048 0.000 0.859 352 L CB -0.331 41.769 42.059 0.069 0.000 1.398 352 L HN -0.135 nan 8.230 nan 0.000 0.517 353 S N 0.344 116.022 115.700 -0.038 0.000 2.368 353 S HA -0.210 4.261 4.470 0.000 0.000 0.226 353 S C 1.808 176.378 174.600 -0.050 0.000 1.044 353 S CA 2.141 60.298 58.200 -0.072 0.000 1.062 353 S CB -0.297 62.830 63.200 -0.122 0.000 0.931 353 S HN 0.229 nan 8.310 nan 0.000 0.440 354 L N 1.966 123.167 121.223 -0.036 0.000 2.005 354 L HA 0.108 4.448 4.340 0.000 0.000 0.207 354 L C 2.058 178.928 176.870 -0.000 0.000 1.072 354 L CA 2.011 56.838 54.840 -0.021 0.000 0.744 354 L CB -1.034 41.017 42.059 -0.014 0.000 0.895 354 L HN 0.158 nan 8.230 nan 0.000 0.433 355 K N -0.803 119.606 120.400 0.015 0.000 2.519 355 K HA -0.109 4.211 4.320 0.000 0.000 0.196 355 K C 1.791 178.421 176.600 0.049 0.000 1.041 355 K CA 1.393 57.698 56.287 0.030 0.000 0.954 355 K CB -0.245 32.276 32.500 0.035 0.000 0.774 355 K HN 0.413 nan 8.250 nan 0.000 0.480 356 M N -0.936 118.696 119.600 0.054 0.000 2.466 356 M HA 0.029 4.509 4.480 0.000 0.000 0.265 356 M C 1.929 178.266 176.300 0.062 0.000 1.122 356 M CA 0.703 56.059 55.300 0.093 0.000 1.157 356 M CB 0.050 32.728 32.600 0.131 0.000 1.352 356 M HN 0.069 nan 8.290 nan 0.000 0.464 357 R N 0.734 121.241 120.500 0.012 0.000 2.088 357 R HA -0.118 4.222 4.340 0.000 0.000 0.232 357 R C 1.756 178.058 176.300 0.004 0.000 1.136 357 R CA 2.865 58.953 56.100 -0.020 0.000 0.926 357 R CB -1.224 29.054 30.300 -0.036 0.000 0.837 357 R HN 0.203 nan 8.270 nan 0.000 0.429 358 T N 1.855 116.416 114.554 0.012 0.000 2.607 358 T HA -0.151 4.200 4.350 0.000 0.000 0.267 358 T C 1.835 176.555 174.700 0.033 0.000 1.049 358 T CA 1.694 63.805 62.100 0.019 0.000 1.162 358 T CB -0.472 68.408 68.868 0.020 0.000 0.863 358 T HN 0.173 nan 8.240 nan 0.000 0.424 359 L N 0.533 121.785 121.223 0.047 0.000 2.351 359 L HA -0.061 4.279 4.340 0.000 0.000 0.220 359 L C 1.534 178.450 176.870 0.077 0.000 1.127 359 L CA 0.901 55.780 54.840 0.064 0.000 0.786 359 L CB -0.606 41.500 42.059 0.078 0.000 0.914 359 L HN 0.420 nan 8.230 nan 0.000 0.443 360 R N -0.020 120.521 120.500 0.068 0.000 3.332 360 R HA -0.159 4.181 4.340 0.000 0.000 0.263 360 R C -0.181 176.192 176.300 0.123 0.000 1.053 360 R CA 0.256 56.400 56.100 0.072 0.000 0.705 360 R CB -1.412 28.925 30.300 0.063 0.000 1.166 360 R HN 0.149 nan 8.270 nan 0.000 0.427 361 V N 1.855 121.868 119.914 0.165 0.000 2.485 361 V HA 0.124 4.245 4.120 0.000 0.000 0.287 361 V C 0.379 176.663 176.094 0.317 0.000 1.022 361 V CA 0.507 62.947 62.300 0.234 0.000 1.067 361 V CB 1.138 33.117 31.823 0.259 0.000 0.967 361 V HN 0.381 nan 8.190 nan 0.000 0.479 362 D N 4.162 124.721 120.400 0.265 0.000 2.329 362 D HA 0.140 4.780 4.640 0.000 0.000 0.246 362 D C 0.933 177.415 176.300 0.304 0.000 1.111 362 D CA 0.166 54.335 54.000 0.282 0.000 0.941 362 D CB 1.427 42.379 40.800 0.253 0.000 1.169 362 D HN 0.724 nan 8.370 nan 0.000 0.441 363 Q N 1.787 121.798 119.800 0.351 0.000 2.248 363 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 363 Q C 1.607 177.667 176.000 0.101 0.000 0.984 363 Q CA 1.700 57.682 55.803 0.299 0.000 0.875 363 Q CB -0.169 28.754 28.738 0.309 0.000 0.910 363 Q HN 0.642 nan 8.270 nan 0.000 0.433 364 A N 0.887 123.720 122.820 0.021 0.000 1.841 364 A HA -0.232 4.088 4.320 0.000 0.000 0.214 364 A C 1.758 179.186 177.584 -0.260 0.000 1.195 364 A CA 1.606 53.548 52.037 -0.159 0.000 0.611 364 A CB -0.612 18.166 19.000 -0.369 0.000 0.835 364 A HN 0.530 nan 8.150 nan 0.000 0.443 365 E N -1.403 118.616 120.200 -0.302 0.000 2.065 365 E HA -0.291 4.059 4.350 0.000 0.000 0.201 365 E C 1.896 178.427 176.600 -0.114 0.000 1.016 365 E CA 1.833 58.113 56.400 -0.201 0.000 0.818 365 E CB -0.473 29.190 29.700 -0.061 0.000 0.749 365 E HN 0.776 nan 8.360 nan 0.000 0.453 366 Y N 1.402 121.532 120.300 -0.282 0.000 2.256 366 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 366 Y C 2.105 177.825 175.900 -0.300 0.000 1.155 366 Y CA 1.507 59.341 58.100 -0.444 0.000 1.203 366 Y CB -0.075 37.598 38.460 -1.312 0.000 0.980 366 Y HN 0.009 nan 8.280 nan 0.000 0.530 367 V N -1.766 117.952 119.914 -0.325 0.000 3.129 367 V HA 0.114 4.234 4.120 0.000 0.000 0.259 367 V C 2.249 178.217 176.094 -0.210 0.000 1.116 367 V CA 1.052 63.143 62.300 -0.348 0.000 1.127 367 V CB -1.301 30.456 31.823 -0.109 0.000 0.742 367 V HN 0.401 nan 8.190 nan 0.000 0.474 368 A N 1.269 123.979 122.820 -0.184 0.000 1.855 368 A HA -0.003 4.317 4.320 0.000 0.000 0.215 368 A C 2.197 179.681 177.584 -0.167 0.000 1.191 368 A CA 2.045 54.002 52.037 -0.134 0.000 0.613 368 A CB -0.678 18.250 19.000 -0.119 0.000 0.829 368 A HN 0.533 nan 8.150 nan 0.000 0.442 369 L N -0.492 120.598 121.223 -0.222 0.000 2.012 369 L HA -0.268 4.072 4.340 0.000 0.000 0.210 369 L C 2.616 179.269 176.870 -0.362 0.000 1.073 369 L CA 1.982 56.637 54.840 -0.308 0.000 0.748 369 L CB -0.542 41.290 42.059 -0.379 0.000 0.891 369 L HN 0.382 nan 8.230 nan 0.000 0.431 370 K N 0.148 120.326 120.400 -0.371 0.000 1.969 370 K HA -0.208 4.112 4.320 0.000 0.000 0.216 370 K C 2.251 178.843 176.600 -0.013 0.000 1.048 370 K CA 1.541 57.683 56.287 -0.242 0.000 0.948 370 K CB -0.583 31.703 32.500 -0.357 0.000 0.726 370 K HN 0.271 nan 8.250 nan 0.000 0.442 371 A N 1.809 124.665 122.820 0.060 0.000 1.929 371 A HA -0.271 4.049 4.320 0.000 0.000 0.221 371 A C 2.203 179.725 177.584 -0.105 0.000 1.211 371 A CA 2.073 54.107 52.037 -0.006 0.000 0.657 371 A CB -1.044 17.929 19.000 -0.045 0.000 0.827 371 A HN 0.302 nan 8.150 nan 0.000 0.462 372 I N -0.958 119.513 120.570 -0.165 0.000 2.226 372 I HA -0.242 3.929 4.170 0.000 0.000 0.245 372 I C 2.187 178.198 176.117 -0.177 0.000 1.100 372 I CA 1.557 62.719 61.300 -0.229 0.000 1.374 372 I CB -0.370 37.472 38.000 -0.263 0.000 1.057 372 I HN 0.303 nan 8.210 nan 0.000 0.413 373 I N 0.207 120.673 120.570 -0.173 0.000 2.830 373 I HA -0.236 3.934 4.170 0.000 0.000 0.263 373 I C 2.303 178.375 176.117 -0.075 0.000 1.230 373 I CA 0.852 62.065 61.300 -0.146 0.000 1.480 373 I CB -0.025 37.854 38.000 -0.201 0.000 1.095 373 I HN 0.268 nan 8.210 nan 0.000 0.455 374 L N 0.072 121.262 121.223 -0.054 0.000 2.145 374 L HA 0.078 4.418 4.340 0.000 0.000 0.201 374 L C 1.145 178.005 176.870 -0.017 0.000 1.075 374 L CA 0.641 55.461 54.840 -0.034 0.000 0.773 374 L CB 0.212 42.203 42.059 -0.114 0.000 0.936 374 L HN 0.116 nan 8.230 nan 0.000 0.451 375 L N 1.859 123.054 121.223 -0.047 0.000 2.437 375 L HA 0.073 4.413 4.340 0.000 0.000 0.243 375 L C -0.346 176.501 176.870 -0.038 0.000 1.346 375 L CA -0.158 54.669 54.840 -0.022 0.000 1.233 375 L CB -1.023 41.001 42.059 -0.058 0.000 1.436 375 L HN 0.214 nan 8.230 nan 0.000 0.416 376 N N 2.518 121.213 118.700 -0.009 0.000 2.439 376 N HA 0.236 4.976 4.740 0.000 0.000 0.249 376 N C -1.427 174.088 175.510 0.008 0.000 1.003 376 N CA -1.630 51.415 53.050 -0.008 0.000 0.942 376 N CB 1.277 39.760 38.487 -0.006 0.000 1.115 376 N HN 0.046 nan 8.380 nan 0.000 0.505 377 P HA 0.039 nan 4.420 nan 0.000 0.241 377 P C -0.266 177.041 177.300 0.012 0.000 1.191 377 P CA 0.562 63.668 63.100 0.010 0.000 0.771 377 P CB 0.461 32.167 31.700 0.011 0.000 0.929 378 D N -0.060 120.347 120.400 0.012 0.000 2.371 378 D HA -0.008 4.632 4.640 0.000 0.000 0.221 378 D C 0.579 176.884 176.300 0.007 0.000 0.986 378 D CA 0.305 54.311 54.000 0.010 0.000 0.899 378 D CB -0.158 40.648 40.800 0.009 0.000 0.902 378 D HN 0.053 nan 8.370 nan 0.000 0.530 379 V N 1.863 121.784 119.914 0.012 0.000 2.540 379 V HA -0.087 4.033 4.120 0.000 0.000 0.297 379 V C 0.963 177.064 176.094 0.012 0.000 1.024 379 V CA -0.194 62.115 62.300 0.015 0.000 1.105 379 V CB 0.551 32.391 31.823 0.029 0.000 0.938 379 V HN -0.014 nan 8.190 nan 0.000 0.482 380 K N 3.767 124.173 120.400 0.009 0.000 2.469 380 K HA 0.251 4.572 4.320 0.000 0.000 0.274 380 K C 1.232 177.838 176.600 0.009 0.000 0.983 380 K CA 0.869 57.159 56.287 0.006 0.000 0.974 380 K CB 0.227 32.729 32.500 0.003 0.000 0.913 380 K HN 1.077 nan 8.250 nan 0.000 0.493 381 G N 2.723 111.525 108.800 0.005 0.000 2.155 381 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 381 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 381 G C 0.093 174.995 174.900 0.002 0.000 0.983 381 G CA 0.294 45.396 45.100 0.004 0.000 0.676 381 G HN 0.498 nan 8.290 nan 0.000 0.528 382 L N -0.314 120.909 121.223 0.001 0.000 2.426 382 L HA 0.264 4.604 4.340 0.000 0.000 0.271 382 L C 1.829 178.692 176.870 -0.012 0.000 1.169 382 L CA 0.345 55.182 54.840 -0.004 0.000 0.836 382 L CB 0.899 42.956 42.059 -0.004 0.000 1.112 382 L HN 0.230 nan 8.230 nan 0.000 0.465 383 K N 2.345 122.733 120.400 -0.020 0.000 2.155 383 K HA -0.034 4.286 4.320 0.000 0.000 0.203 383 K C 0.010 176.595 176.600 -0.025 0.000 1.052 383 K CA 1.117 57.390 56.287 -0.023 0.000 0.948 383 K CB 0.215 32.698 32.500 -0.028 0.000 0.728 383 K HN 0.642 nan 8.250 nan 0.000 0.448 384 N N 0.640 119.321 118.700 -0.031 0.000 2.664 384 N HA 0.160 4.901 4.740 0.000 0.000 0.257 384 N C -0.328 175.165 175.510 -0.027 0.000 1.108 384 N CA -0.408 52.623 53.050 -0.031 0.000 0.822 384 N CB 1.410 39.872 38.487 -0.042 0.000 1.199 384 N HN -0.013 nan 8.380 nan 0.000 0.529 385 R N 0.775 121.264 120.500 -0.018 0.000 2.091 385 R HA -0.148 4.192 4.340 0.000 0.000 0.238 385 R C 1.234 177.527 176.300 -0.013 0.000 1.136 385 R CA 1.645 57.738 56.100 -0.011 0.000 0.959 385 R CB 0.181 30.477 30.300 -0.006 0.000 0.856 385 R HN 0.579 nan 8.270 nan 0.000 0.437 386 Q N 0.252 120.042 119.800 -0.016 0.000 2.084 386 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 386 Q C 1.755 177.738 176.000 -0.028 0.000 0.978 386 Q CA 1.273 57.066 55.803 -0.018 0.000 0.844 386 Q CB -0.216 28.510 28.738 -0.020 0.000 0.898 386 Q HN 0.486 nan 8.270 nan 0.000 0.426 387 E N 0.222 120.399 120.200 -0.038 0.000 2.396 387 E HA -0.108 4.243 4.350 0.000 0.000 0.200 387 E C 1.412 177.983 176.600 -0.047 0.000 1.023 387 E CA 0.813 57.181 56.400 -0.053 0.000 0.857 387 E CB 0.283 29.945 29.700 -0.064 0.000 0.775 387 E HN 0.144 nan 8.360 nan 0.000 0.525 388 V N -0.935 118.961 119.914 -0.030 0.000 3.604 388 V HA 0.046 4.166 4.120 0.000 0.000 0.277 388 V C 1.659 177.744 176.094 -0.016 0.000 1.399 388 V CA 0.052 62.343 62.300 -0.016 0.000 1.034 388 V CB 0.324 32.144 31.823 -0.004 0.000 0.824 388 V HN 0.067 nan 8.190 nan 0.000 0.439 389 E N 0.761 120.954 120.200 -0.012 0.000 2.051 389 E HA -0.125 4.226 4.350 0.000 0.000 0.189 389 E C 2.312 178.910 176.600 -0.005 0.000 0.979 389 E CA 1.324 57.724 56.400 0.001 0.000 0.803 389 E CB 0.061 29.769 29.700 0.013 0.000 0.761 389 E HN 0.390 nan 8.360 nan 0.000 0.451 390 V N 1.601 121.506 119.914 -0.015 0.000 2.287 390 V HA -0.272 3.849 4.120 0.000 0.000 0.248 390 V C 2.137 178.215 176.094 -0.027 0.000 1.053 390 V CA 1.595 63.883 62.300 -0.020 0.000 1.027 390 V CB -0.350 31.448 31.823 -0.042 0.000 0.646 390 V HN 0.211 nan 8.190 nan 0.000 0.447 391 L N 0.024 121.226 121.223 -0.035 0.000 1.970 391 L HA -0.209 4.131 4.340 0.000 0.000 0.212 391 L C 2.834 179.664 176.870 -0.067 0.000 1.071 391 L CA 2.560 57.385 54.840 -0.026 0.000 0.751 391 L CB -0.902 41.158 42.059 0.002 0.000 0.889 391 L HN 0.371 nan 8.230 nan 0.000 0.432 392 R N 0.588 121.028 120.500 -0.101 0.000 2.113 392 R HA -0.243 4.097 4.340 0.000 0.000 0.244 392 R C 2.067 178.195 176.300 -0.287 0.000 1.142 392 R CA 2.189 58.146 56.100 -0.238 0.000 0.953 392 R CB -0.302 29.864 30.300 -0.225 0.000 0.860 392 R HN 0.452 nan 8.270 nan 0.000 0.438 393 E N 0.060 120.216 120.200 -0.073 0.000 2.153 393 E HA -0.218 4.133 4.350 0.000 0.000 0.194 393 E C 1.861 178.495 176.600 0.058 0.000 0.988 393 E CA 1.089 57.538 56.400 0.081 0.000 0.811 393 E CB -0.070 29.697 29.700 0.112 0.000 0.746 393 E HN 0.162 nan 8.360 nan 0.000 0.466 394 K N 0.595 120.998 120.400 0.004 0.000 2.283 394 K HA -0.069 4.251 4.320 0.000 0.000 0.202 394 K C 1.669 178.278 176.600 0.016 0.000 1.048 394 K CA 0.959 57.259 56.287 0.022 0.000 0.948 394 K CB 0.115 32.627 32.500 0.020 0.000 0.742 394 K HN 0.019 nan 8.250 nan 0.000 0.458 395 M N -0.828 118.737 119.600 -0.058 0.000 2.501 395 M HA 0.095 4.575 4.480 0.000 0.000 0.261 395 M C 1.004 177.326 176.300 0.036 0.000 1.129 395 M CA 0.666 55.925 55.300 -0.068 0.000 1.126 395 M CB -0.366 32.120 32.600 -0.190 0.000 1.359 395 M HN 0.006 nan 8.290 nan 0.000 0.471 396 F N 0.258 120.277 119.950 0.114 0.000 2.234 396 F HA -0.032 4.495 4.527 0.000 0.000 0.296 396 F C 2.176 178.042 175.800 0.109 0.000 1.089 396 F CA 0.646 58.775 58.000 0.215 0.000 1.343 396 F CB -1.047 38.080 39.000 0.211 0.000 1.040 396 F HN 0.004 nan 8.300 nan 0.000 0.498 397 L N -0.765 120.599 121.223 0.235 0.000 2.017 397 L HA -0.241 4.099 4.340 0.000 0.000 0.208 397 L C 2.444 179.375 176.870 0.101 0.000 1.073 397 L CA 1.531 56.434 54.840 0.105 0.000 0.745 397 L CB -0.689 41.416 42.059 0.077 0.000 0.894 397 L HN 0.175 nan 8.230 nan 0.000 0.432 398 C N -1.365 118.007 119.300 0.119 0.000 2.432 398 C HA -0.146 4.314 4.460 0.000 0.000 0.277 398 C C 2.648 177.744 174.990 0.176 0.000 1.249 398 C CA 0.665 59.756 59.018 0.122 0.000 1.725 398 C CB -0.995 26.799 27.740 0.089 0.000 2.028 398 C HN 0.571 nan 8.230 nan 0.000 0.477 399 L N 1.702 123.059 121.223 0.224 0.000 2.083 399 L HA -0.128 4.212 4.340 0.000 0.000 0.209 399 L C 1.985 179.092 176.870 0.395 0.000 1.083 399 L CA 2.523 57.550 54.840 0.312 0.000 0.752 399 L CB -0.891 41.422 42.059 0.422 0.000 0.899 399 L HN 0.418 nan 8.230 nan 0.000 0.433 400 D N -1.208 119.312 120.400 0.199 0.000 2.103 400 D HA -0.225 4.415 4.640 0.000 0.000 0.199 400 D C 2.062 178.370 176.300 0.014 0.000 0.978 400 D CA 1.229 55.146 54.000 -0.138 0.000 0.829 400 D CB -0.140 40.305 40.800 -0.591 0.000 0.981 400 D HN 0.537 nan 8.370 nan 0.000 0.464 401 E N -0.768 119.461 120.200 0.048 0.000 2.001 401 E HA -0.285 4.065 4.350 0.000 0.000 0.195 401 E C 2.110 178.781 176.600 0.119 0.000 1.002 401 E CA 1.056 57.491 56.400 0.059 0.000 0.819 401 E CB -0.602 29.136 29.700 0.064 0.000 0.769 401 E HN 0.516 nan 8.360 nan 0.000 0.454 402 Y N 1.373 121.705 120.300 0.054 0.000 1.997 402 Y HA -0.398 4.152 4.550 0.000 0.000 0.265 402 Y C 2.645 178.587 175.900 0.071 0.000 1.193 402 Y CA 2.330 60.469 58.100 0.065 0.000 1.106 402 Y CB -0.888 37.622 38.460 0.083 0.000 0.940 402 Y HN 0.253 nan 8.280 nan 0.000 0.494 403 C N 1.706 121.293 119.300 0.478 0.000 2.397 403 C HA -0.263 4.197 4.460 0.000 0.000 0.282 403 C C 2.831 177.883 174.990 0.103 0.000 1.252 403 C CA 1.825 61.039 59.018 0.326 0.000 1.811 403 C CB -1.605 26.347 27.740 0.354 0.000 2.027 403 C HN 0.718 nan 8.230 nan 0.000 0.503 404 R N 0.483 121.008 120.500 0.041 0.000 2.074 404 R HA 0.032 4.372 4.340 0.000 0.000 0.218 404 R C 2.263 178.534 176.300 -0.048 0.000 1.137 404 R CA 0.508 56.609 56.100 0.001 0.000 0.998 404 R CB -0.777 29.520 30.300 -0.006 0.000 0.895 404 R HN 0.334 nan 8.270 nan 0.000 0.442 405 R N 1.381 121.834 120.500 -0.079 0.000 2.397 405 R HA -0.070 4.270 4.340 0.000 0.000 0.213 405 R C 1.254 177.443 176.300 -0.184 0.000 1.102 405 R CA 1.323 57.357 56.100 -0.111 0.000 1.040 405 R CB 0.101 30.340 30.300 -0.101 0.000 0.844 405 R HN 0.430 nan 8.270 nan 0.000 0.478 406 S N -0.563 114.995 115.700 -0.237 0.000 3.128 406 S HA 0.167 4.637 4.470 0.000 0.000 0.171 406 S C 0.503 175.043 174.600 -0.099 0.000 0.707 406 S CA -0.460 57.585 58.200 -0.257 0.000 0.851 406 S CB 0.369 63.257 63.200 -0.519 0.000 0.872 406 S HN 0.123 nan 8.310 nan 0.000 0.724 407 R N 3.060 123.535 120.500 -0.041 0.000 4.496 407 R HA 0.335 4.675 4.340 0.000 0.000 0.211 407 R C 1.506 177.816 176.300 0.016 0.000 1.738 407 R CA 0.400 56.507 56.100 0.012 0.000 1.528 407 R CB -1.147 29.187 30.300 0.057 0.000 1.414 407 R HN 0.695 nan 8.270 nan 0.000 0.812 408 S N -0.406 115.291 115.700 -0.006 0.000 2.381 408 S HA -0.281 4.189 4.470 0.000 0.000 0.230 408 S C 1.924 176.531 174.600 0.012 0.000 1.052 408 S CA 1.987 60.186 58.200 -0.001 0.000 1.068 408 S CB -0.353 62.840 63.200 -0.012 0.000 0.918 408 S HN 0.531 nan 8.310 nan 0.000 0.448 409 S N 1.781 117.489 115.700 0.012 0.000 2.400 409 S HA -0.090 4.380 4.470 0.000 0.000 0.232 409 S C 0.812 175.428 174.600 0.026 0.000 1.025 409 S CA 0.743 58.953 58.200 0.016 0.000 0.993 409 S CB -0.615 62.593 63.200 0.015 0.000 0.808 409 S HN 0.442 nan 8.310 nan 0.000 0.478 410 E N 2.730 122.952 120.200 0.036 0.000 1.795 410 E HA 0.163 4.513 4.350 0.000 0.000 0.261 410 E C -0.345 176.291 176.600 0.059 0.000 1.238 410 E CA 0.228 56.659 56.400 0.051 0.000 1.001 410 E CB 0.027 29.767 29.700 0.067 0.000 1.065 410 E HN 0.459 nan 8.360 nan 0.000 0.418 411 E N 0.087 120.316 120.200 0.049 0.000 2.283 411 E HA 0.281 4.631 4.350 0.000 0.000 0.278 411 E C 1.018 177.655 176.600 0.062 0.000 1.027 411 E CA -0.236 56.195 56.400 0.051 0.000 0.843 411 E CB 1.491 31.212 29.700 0.035 0.000 1.062 411 E HN 0.659 nan 8.360 nan 0.000 0.401 412 G N 3.097 111.946 108.800 0.081 0.000 2.143 412 G HA2 -0.350 3.610 3.960 0.000 0.000 0.249 412 G HA3 -0.350 3.610 3.960 0.000 0.000 0.249 412 G C 1.129 176.088 174.900 0.098 0.000 0.981 412 G CA 0.735 45.886 45.100 0.085 0.000 0.665 412 G HN 0.488 nan 8.290 nan 0.000 0.528 413 R N -0.109 120.466 120.500 0.125 0.000 2.061 413 R HA 0.166 4.506 4.340 0.000 0.000 0.230 413 R C 2.157 178.551 176.300 0.155 0.000 1.140 413 R CA 2.128 58.306 56.100 0.131 0.000 0.940 413 R CB -0.840 29.552 30.300 0.153 0.000 0.839 413 R HN 0.553 nan 8.270 nan 0.000 0.429 414 F N 0.575 120.559 119.950 0.056 0.000 2.184 414 F HA -0.211 4.317 4.527 0.001 0.000 0.301 414 F C 1.767 177.583 175.800 0.027 0.000 1.076 414 F CA 1.795 59.826 58.000 0.051 0.000 1.295 414 F CB -0.335 38.687 39.000 0.038 0.000 1.026 414 F HN 0.177 nan 8.300 nan 0.000 0.494 415 A N -0.504 122.334 122.820 0.030 0.000 2.044 415 A HA 0.344 4.664 4.320 0.000 0.000 0.213 415 A C 2.225 179.765 177.584 -0.073 0.000 1.169 415 A CA 0.665 52.654 52.037 -0.080 0.000 0.724 415 A CB -1.139 17.875 19.000 0.023 0.000 0.840 415 A HN 0.374 nan 8.150 nan 0.000 0.463 416 A N -0.290 122.520 122.820 -0.016 0.000 2.067 416 A HA 0.112 4.433 4.320 0.000 0.000 0.219 416 A C 2.005 179.580 177.584 -0.015 0.000 1.158 416 A CA 1.156 53.192 52.037 -0.001 0.000 0.661 416 A CB -0.392 18.627 19.000 0.032 0.000 0.801 416 A HN 0.461 nan 8.150 nan 0.000 0.452 417 L N -1.273 119.918 121.223 -0.053 0.000 2.130 417 L HA 0.067 4.407 4.340 0.000 0.000 0.200 417 L C 2.180 178.981 176.870 -0.115 0.000 1.075 417 L CA 0.467 55.274 54.840 -0.056 0.000 0.768 417 L CB -0.417 41.604 42.059 -0.064 0.000 0.933 417 L HN 0.271 nan 8.230 nan 0.000 0.451 418 L N 0.222 121.311 121.223 -0.223 0.000 2.551 418 L HA -0.187 4.153 4.340 0.000 0.000 0.230 418 L C 1.953 178.745 176.870 -0.131 0.000 1.163 418 L CA 0.803 55.512 54.840 -0.218 0.000 0.826 418 L CB -0.202 41.644 42.059 -0.355 0.000 0.943 418 L HN 0.355 nan 8.230 nan 0.000 0.452 419 L N -1.402 119.765 121.223 -0.093 0.000 2.592 419 L HA -0.007 4.333 4.340 0.000 0.000 0.227 419 L C 2.209 179.058 176.870 -0.035 0.000 1.127 419 L CA -0.185 54.622 54.840 -0.055 0.000 0.884 419 L CB -0.180 41.858 42.059 -0.035 0.000 1.065 419 L HN 0.102 nan 8.230 nan 0.000 0.457 420 R N -0.054 120.426 120.500 -0.033 0.000 2.173 420 R HA 0.046 4.386 4.340 0.000 0.000 0.208 420 R C 1.881 178.154 176.300 -0.045 0.000 1.035 420 R CA 0.635 56.736 56.100 0.001 0.000 1.004 420 R CB -0.395 29.944 30.300 0.065 0.000 0.917 420 R HN 0.106 nan 8.270 nan 0.000 0.462 421 L N 0.489 121.652 121.223 -0.100 0.000 2.042 421 L HA -0.082 4.258 4.340 0.000 0.000 0.210 421 L C -0.805 176.017 176.870 -0.080 0.000 1.076 421 L CA 2.065 56.827 54.840 -0.130 0.000 0.749 421 L CB -1.291 40.685 42.059 -0.137 0.000 0.893 421 L HN 0.106 nan 8.230 nan 0.000 0.432 422 P HA 0.002 nan 4.420 nan 0.000 0.224 422 P C 1.495 178.780 177.300 -0.025 0.000 1.157 422 P CA 1.272 64.350 63.100 -0.037 0.000 0.799 422 P CB 0.080 31.764 31.700 -0.027 0.000 0.809 423 A N 0.048 122.858 122.820 -0.017 0.000 1.873 423 A HA -0.164 4.156 4.320 0.000 0.000 0.215 423 A C 2.052 179.636 177.584 -0.000 0.000 1.186 423 A CA 1.300 53.336 52.037 -0.001 0.000 0.616 423 A CB -1.697 17.309 19.000 0.010 0.000 0.823 423 A HN 0.145 nan 8.150 nan 0.000 0.442 424 L N -0.046 121.173 121.223 -0.006 0.000 2.129 424 L HA -0.189 4.151 4.340 0.000 0.000 0.212 424 L C 2.306 179.162 176.870 -0.023 0.000 1.087 424 L CA 2.600 57.437 54.840 -0.005 0.000 0.757 424 L CB -0.691 41.337 42.059 -0.051 0.000 0.896 424 L HN 0.454 nan 8.230 nan 0.000 0.434 425 R N -0.981 119.498 120.500 -0.035 0.000 2.075 425 R HA -0.018 4.322 4.340 0.000 0.000 0.226 425 R C 2.233 178.526 176.300 -0.011 0.000 1.114 425 R CA 1.658 57.739 56.100 -0.032 0.000 0.972 425 R CB -0.552 29.724 30.300 -0.039 0.000 0.869 425 R HN 0.437 nan 8.270 nan 0.000 0.437 426 S N 0.391 116.089 115.700 -0.004 0.000 2.356 426 S HA -0.073 4.397 4.470 0.000 0.000 0.223 426 S C 1.895 176.508 174.600 0.022 0.000 1.032 426 S CA 1.483 59.688 58.200 0.009 0.000 1.005 426 S CB -0.279 62.926 63.200 0.009 0.000 0.867 426 S HN 0.289 nan 8.310 nan 0.000 0.449 427 I N 1.267 121.848 120.570 0.018 0.000 2.454 427 I HA -0.156 4.014 4.170 0.000 0.000 0.254 427 I C 2.643 178.776 176.117 0.027 0.000 1.156 427 I CA 0.910 62.224 61.300 0.024 0.000 1.433 427 I CB -0.279 37.729 38.000 0.014 0.000 1.082 427 I HN 0.307 nan 8.210 nan 0.000 0.432 428 S N 1.193 116.903 115.700 0.017 0.000 2.345 428 S HA -0.110 4.360 4.470 0.000 0.000 0.219 428 S C 2.046 176.702 174.600 0.092 0.000 1.031 428 S CA 1.124 59.338 58.200 0.022 0.000 0.984 428 S CB -0.300 62.892 63.200 -0.013 0.000 0.874 428 S HN 0.334 nan 8.310 nan 0.000 0.451 429 L N 1.208 122.472 121.223 0.068 0.000 2.127 429 L HA -0.072 4.268 4.340 0.000 0.000 0.211 429 L C 2.598 179.554 176.870 0.143 0.000 1.089 429 L CA 1.483 56.378 54.840 0.091 0.000 0.757 429 L CB -0.491 41.590 42.059 0.036 0.000 0.899 429 L HN 0.277 nan 8.230 nan 0.000 0.434 430 K N 0.244 120.711 120.400 0.111 0.000 2.002 430 K HA -0.139 4.181 4.320 0.000 0.000 0.209 430 K C 2.246 178.961 176.600 0.191 0.000 1.048 430 K CA 1.814 58.180 56.287 0.132 0.000 0.930 430 K CB -0.289 32.276 32.500 0.108 0.000 0.714 430 K HN 0.090 nan 8.250 nan 0.000 0.438 431 S N -0.070 115.712 115.700 0.137 0.000 2.387 431 S HA -0.140 4.330 4.470 0.000 0.000 0.230 431 S C 1.753 176.392 174.600 0.065 0.000 1.035 431 S CA 1.497 59.744 58.200 0.078 0.000 1.014 431 S CB -0.467 62.696 63.200 -0.062 0.000 0.836 431 S HN 0.268 nan 8.310 nan 0.000 0.466 432 F N 1.441 121.364 119.950 -0.044 0.000 2.146 432 F HA -0.045 4.483 4.527 0.000 0.000 0.298 432 F C 2.390 178.188 175.800 -0.003 0.000 1.096 432 F CA 1.032 58.935 58.000 -0.163 0.000 1.275 432 F CB -0.389 38.502 39.000 -0.181 0.000 1.008 432 F HN 0.060 nan 8.300 nan 0.000 0.480 433 E N -0.332 120.046 120.200 0.297 0.000 2.068 433 E HA -0.271 4.079 4.350 0.000 0.000 0.207 433 E C 2.219 178.941 176.600 0.204 0.000 1.032 433 E CA 2.020 58.549 56.400 0.215 0.000 0.839 433 E CB -0.464 29.275 29.700 0.065 0.000 0.758 433 E HN 0.404 nan 8.360 nan 0.000 0.457 434 H N -0.503 118.680 119.070 0.188 0.000 2.293 434 H HA -0.105 4.451 4.556 0.000 0.000 0.300 434 H C 2.434 177.981 175.328 0.366 0.000 1.082 434 H CA 1.497 57.724 56.048 0.299 0.000 1.308 434 H CB -0.420 29.502 29.762 0.266 0.000 1.375 434 H HN 0.157 nan 8.280 nan 0.000 0.495 435 L N -0.057 121.328 121.223 0.270 0.000 2.013 435 L HA -0.232 4.108 4.340 0.000 0.000 0.212 435 L C 2.457 179.422 176.870 0.160 0.000 1.073 435 L CA 1.261 56.157 54.840 0.095 0.000 0.753 435 L CB -0.360 41.520 42.059 -0.299 0.000 0.890 435 L HN 0.112 nan 8.230 nan 0.000 0.432 436 F N -1.669 118.428 119.950 0.246 0.000 2.259 436 F HA -0.198 4.329 4.527 0.000 0.000 0.298 436 F C 2.197 178.011 175.800 0.023 0.000 1.088 436 F CA 0.637 58.719 58.000 0.136 0.000 1.358 436 F CB -0.936 38.153 39.000 0.147 0.000 1.040 436 F HN 0.002 nan 8.300 nan 0.000 0.505 437 F N 0.609 120.638 119.950 0.133 0.000 2.043 437 F HA -0.276 4.251 4.527 0.001 0.000 0.297 437 F C 1.806 177.541 175.800 -0.109 0.000 1.118 437 F CA 1.605 59.545 58.000 -0.099 0.000 1.202 437 F CB -1.134 37.700 39.000 -0.277 0.000 0.965 437 F HN -0.092 nan 8.300 nan 0.000 0.482 438 F N -0.339 119.625 119.950 0.023 0.000 2.804 438 F HA 0.106 4.633 4.527 0.000 0.000 0.303 438 F C 0.484 176.408 175.800 0.208 0.000 1.154 438 F CA 0.719 58.716 58.000 -0.005 0.000 1.401 438 F CB -1.336 37.705 39.000 0.069 0.000 1.106 438 F HN 0.129 nan 8.300 nan 0.000 0.568 439 H N -1.557 117.619 119.070 0.177 0.000 2.791 439 H HA -0.186 4.370 4.556 0.000 0.000 0.302 439 H C 1.103 176.544 175.328 0.189 0.000 1.198 439 H CA 0.393 56.551 56.048 0.184 0.000 1.145 439 H CB -1.975 27.847 29.762 0.100 0.000 1.385 439 H HN 0.360 nan 8.280 nan 0.000 0.409 440 L N -1.185 120.203 121.223 0.275 0.000 2.168 440 L HA 0.069 4.410 4.340 0.000 0.000 0.203 440 L C 0.895 177.861 176.870 0.160 0.000 1.078 440 L CA 0.472 55.425 54.840 0.188 0.000 0.780 440 L CB 0.225 42.368 42.059 0.141 0.000 0.939 440 L HN 0.076 nan 8.230 nan 0.000 0.451 441 V N 0.343 120.358 119.914 0.168 0.000 2.775 441 V HA 0.308 4.428 4.120 0.000 0.000 0.299 441 V C 0.491 176.761 176.094 0.292 0.000 1.062 441 V CA -0.043 62.373 62.300 0.194 0.000 1.063 441 V CB 1.289 33.192 31.823 0.133 0.000 0.994 441 V HN 0.244 nan 8.190 nan 0.000 0.483 442 A N 1.776 124.751 122.820 0.258 0.000 3.248 442 A HA 0.271 4.591 4.320 0.000 0.000 0.315 442 A C 1.083 178.819 177.584 0.255 0.000 0.974 442 A CA -0.294 51.890 52.037 0.244 0.000 0.939 442 A CB -0.179 18.930 19.000 0.182 0.000 1.061 442 A HN 0.883 nan 8.150 nan 0.000 0.481 443 D N 0.403 121.030 120.400 0.377 0.000 2.271 443 D HA -0.151 4.489 4.640 0.000 0.000 0.207 443 D C 1.440 177.866 176.300 0.209 0.000 0.983 443 D CA 1.997 56.214 54.000 0.362 0.000 0.878 443 D CB 0.343 41.447 40.800 0.506 0.000 0.920 443 D HN 0.477 nan 8.370 nan 0.000 0.479 444 T N -0.377 114.271 114.554 0.158 0.000 2.569 444 T HA -0.137 4.213 4.350 0.000 0.000 0.263 444 T C 2.070 176.791 174.700 0.036 0.000 1.074 444 T CA 1.760 63.910 62.100 0.083 0.000 1.176 444 T CB -0.363 68.543 68.868 0.063 0.000 0.863 444 T HN 0.076 nan 8.240 nan 0.000 0.410 445 S N 1.089 116.801 115.700 0.021 0.000 2.442 445 S HA -0.036 4.434 4.470 0.000 0.000 0.236 445 S C 1.977 176.518 174.600 -0.100 0.000 1.007 445 S CA 0.280 58.404 58.200 -0.126 0.000 0.965 445 S CB -0.470 62.617 63.200 -0.188 0.000 0.773 445 S HN 0.263 nan 8.310 nan 0.000 0.504 446 I N 2.408 123.004 120.570 0.043 0.000 2.093 446 I HA -0.343 3.828 4.170 0.000 0.000 0.239 446 I C 2.785 178.865 176.117 -0.061 0.000 1.026 446 I CA 1.873 63.141 61.300 -0.054 0.000 1.295 446 I CB -1.878 36.148 38.000 0.043 0.000 1.007 446 I HN 0.301 nan 8.210 nan 0.000 0.401 447 A N 0.772 123.591 122.820 -0.002 0.000 1.869 447 A HA -0.226 4.094 4.320 0.000 0.000 0.218 447 A C 2.528 180.075 177.584 -0.062 0.000 1.203 447 A CA 2.690 54.728 52.037 0.001 0.000 0.638 447 A CB -1.580 17.429 19.000 0.015 0.000 0.831 447 A HN 0.507 nan 8.150 nan 0.000 0.450 448 G N -1.570 107.156 108.800 -0.125 0.000 2.529 448 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 448 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 448 G C 1.444 176.220 174.900 -0.206 0.000 1.177 448 G CA 1.478 46.470 45.100 -0.180 0.000 0.773 448 G HN 0.539 nan 8.290 nan 0.000 0.573 449 Y N 0.702 120.845 120.300 -0.262 0.000 2.114 449 Y HA -0.090 4.460 4.550 0.001 0.000 0.282 449 Y C 2.862 178.426 175.900 -0.559 0.000 1.165 449 Y CA 1.105 58.910 58.100 -0.493 0.000 1.148 449 Y CB -0.553 37.423 38.460 -0.806 0.000 0.972 449 Y HN 0.149 nan 8.280 nan 0.000 0.504 450 I N -0.431 120.061 120.570 -0.131 0.000 2.127 450 I HA -0.356 3.814 4.170 0.000 0.000 0.241 450 I C 2.767 178.848 176.117 -0.059 0.000 1.075 450 I CA 1.557 62.847 61.300 -0.016 0.000 1.334 450 I CB -0.487 37.573 38.000 0.100 0.000 1.040 450 I HN 0.151 nan 8.210 nan 0.000 0.405 451 R N 1.097 121.570 120.500 -0.046 0.000 2.134 451 R HA -0.281 4.060 4.340 0.000 0.000 0.248 451 R C 1.761 178.042 176.300 -0.031 0.000 1.143 451 R CA 2.668 58.751 56.100 -0.028 0.000 0.957 451 R CB -0.577 29.701 30.300 -0.035 0.000 0.867 451 R HN 0.328 nan 8.270 nan 0.000 0.441 452 D N -0.341 120.020 120.400 -0.065 0.000 2.084 452 D HA -0.064 4.576 4.640 0.000 0.000 0.194 452 D C 1.812 178.114 176.300 0.003 0.000 0.990 452 D CA 1.869 55.870 54.000 0.001 0.000 0.826 452 D CB -0.250 40.599 40.800 0.083 0.000 0.971 452 D HN 0.405 nan 8.370 nan 0.000 0.453 453 A N 0.411 123.116 122.820 -0.193 0.000 1.908 453 A HA -0.148 4.172 4.320 0.000 0.000 0.218 453 A C 2.337 179.939 177.584 0.030 0.000 1.181 453 A CA 0.973 52.953 52.037 -0.094 0.000 0.627 453 A CB -0.830 18.021 19.000 -0.247 0.000 0.818 453 A HN 0.253 nan 8.150 nan 0.000 0.445 454 L N -1.029 120.208 121.223 0.024 0.000 1.997 454 L HA -0.186 4.155 4.340 0.000 0.000 0.216 454 L C 2.064 178.971 176.870 0.061 0.000 1.074 454 L CA 1.565 56.441 54.840 0.060 0.000 0.763 454 L CB -0.443 41.653 42.059 0.062 0.000 0.890 454 L HN 0.473 nan 8.230 nan 0.000 0.434 455 R N 0.000 120.532 120.500 0.054 0.000 2.786 455 R HA 0.000 4.340 4.340 0.000 0.000 0.208 455 R CA 0.000 56.135 56.100 0.057 0.000 0.921 455 R CB 0.000 30.326 30.300 0.044 0.000 0.687 455 R HN 0.000 nan 8.270 nan 0.000 0.535