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 3nqy_1_B DATA FIRST_RESID 205 DATA SEQUENCE ANATGPGGNL KTGKYLYGTD FDSLDVSQSG NTcSMNNANV RTINLNGGTS DATA SEQUENCE GSSAYSFTcP ENTFKEINGA YSPLNDAHFF GNVIFNMYND WLGTAPLSFQ DATA SEQUENCE LQMRVHYSSN YENAFWDGSA MTFGDGQNTF YPLVSLDVSA HAVSHGFTEQ DATA SEQUENCE NSGLIYNGKP GGLNEAFSDM AGEAAEFYMK GSNDWLVGKD IFKGNGALRY DATA SEQUENCE MNNPTQDGRS IDNQSNYYSG MDVHYSSGVY NKAFYNLATT PGWDTQKAFI DATA SEQUENCE VMARANQLYW SAGVGWDLAG NGVMDAAcDL NYDPNDVKAA LAAVGVNSNL DATA SEQUENCE SSGSDcA 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.618 177.584 0.057 0.000 1.274 205 A CA 0.000 52.054 52.037 0.029 0.000 0.836 205 A CB 0.000 19.003 19.000 0.005 0.000 0.831 206 N N -0.038 118.701 118.700 0.064 0.000 2.518 206 N HA 0.621 5.362 4.740 0.002 0.000 0.283 206 N C -0.165 175.413 175.510 0.113 0.000 1.119 206 N CA 0.204 53.310 53.050 0.094 0.000 0.983 206 N CB 1.595 40.134 38.487 0.086 0.000 1.139 206 N HN 1.022 nan 8.380 nan 0.000 0.465 207 A N 0.742 123.656 122.820 0.157 0.000 2.556 207 A HA 0.723 5.044 4.320 0.002 0.000 0.294 207 A C -0.282 177.412 177.584 0.183 0.000 1.091 207 A CA -0.637 51.522 52.037 0.203 0.000 0.704 207 A CB 1.416 20.619 19.000 0.339 0.000 1.300 207 A HN 0.597 nan 8.150 nan 0.000 0.406 208 T N -1.931 112.727 114.554 0.172 0.000 2.883 208 T HA 0.966 5.317 4.350 0.002 0.000 0.284 208 T C 0.175 174.943 174.700 0.114 0.000 1.041 208 T CA -0.341 61.846 62.100 0.146 0.000 1.007 208 T CB 1.616 70.553 68.868 0.115 0.000 1.220 208 T HN 2.586 nan 8.240 nan 0.000 0.552 209 G N 0.188 109.061 108.800 0.122 0.000 2.353 209 G HA2 0.452 4.413 3.960 0.002 0.000 0.308 209 G HA3 0.452 4.413 3.960 0.002 0.000 0.308 209 G C -3.597 171.366 174.900 0.106 0.000 1.418 209 G CA -0.924 44.223 45.100 0.078 0.000 0.966 209 G HN 0.753 nan 8.290 nan 0.000 0.638 210 P HA 0.604 nan 4.420 nan 0.000 0.276 210 P C 0.443 177.695 177.300 -0.080 0.000 1.252 210 P CA 0.260 63.302 63.100 -0.098 0.000 0.802 210 P CB 1.598 33.228 31.700 -0.117 0.000 1.035 211 G N -1.763 106.791 108.800 -0.410 0.000 2.687 211 G HA2 0.662 4.623 3.960 0.002 0.000 0.291 211 G HA3 0.662 4.623 3.960 0.002 0.000 0.291 211 G C -0.626 173.653 174.900 -1.035 0.000 1.420 211 G CA -0.347 44.461 45.100 -0.488 0.000 0.796 211 G HN 0.797 nan 8.290 nan 0.000 0.485 212 G N -0.346 108.090 108.800 -0.607 0.000 2.685 212 G HA2 0.397 4.358 3.960 0.002 0.000 0.387 212 G HA3 0.397 4.358 3.960 0.002 0.000 0.387 212 G C -0.507 174.389 174.900 -0.007 0.000 1.324 212 G CA 0.532 45.435 45.100 -0.329 0.000 0.878 212 G HN 2.269 nan 8.290 nan 0.000 0.527 213 N N -2.265 116.414 118.700 -0.036 0.000 3.316 213 N HA 0.617 5.358 4.740 0.002 0.000 0.300 213 N C 1.108 176.504 175.510 -0.190 0.000 1.567 213 N CA -0.386 52.493 53.050 -0.286 0.000 0.821 213 N CB 0.311 38.460 38.487 -0.563 0.000 1.748 213 N HN 0.568 nan 8.380 nan 0.000 0.603 214 L N -0.870 120.117 121.223 -0.395 0.000 2.265 214 L HA 0.006 4.347 4.340 0.002 0.000 0.215 214 L C 2.280 179.076 176.870 -0.123 0.000 1.117 214 L CA 1.202 55.951 54.840 -0.152 0.000 0.782 214 L CB -0.326 41.694 42.059 -0.065 0.000 0.914 214 L HN 0.679 nan 8.230 nan 0.000 0.441 215 K N -0.065 120.152 120.400 -0.304 0.000 2.099 215 K HA -0.112 4.209 4.320 0.002 0.000 0.203 215 K C 2.218 178.816 176.600 -0.003 0.000 1.047 215 K CA 1.506 57.739 56.287 -0.090 0.000 0.963 215 K CB 0.044 32.526 32.500 -0.030 0.000 0.759 215 K HN 0.299 nan 8.250 nan 0.000 0.451 216 T N -1.805 112.745 114.554 -0.006 0.000 2.915 216 T HA 0.110 4.461 4.350 0.002 0.000 0.269 216 T C 0.950 175.719 174.700 0.116 0.000 1.071 216 T CA 0.620 62.781 62.100 0.102 0.000 1.132 216 T CB -0.522 68.472 68.868 0.209 0.000 0.878 216 T HN 0.448 nan 8.240 nan 0.000 0.479 217 G N 0.998 109.846 108.800 0.080 0.000 2.716 217 G HA2 -0.136 3.825 3.960 0.002 0.000 0.686 217 G HA3 -0.136 3.825 3.960 0.002 0.000 0.686 217 G C -0.683 174.217 174.900 0.001 0.000 1.337 217 G CA -0.404 44.735 45.100 0.065 0.000 0.829 217 G HN 0.697 nan 8.290 nan 0.000 0.599 218 K N 0.348 120.624 120.400 -0.206 0.000 2.326 218 K HA 0.606 4.927 4.320 0.002 0.000 0.275 218 K C 0.151 176.564 176.600 -0.311 0.000 1.018 218 K CA -0.346 55.589 56.287 -0.587 0.000 0.962 218 K CB 0.275 32.196 32.500 -0.965 0.000 0.953 218 K HN 0.882 nan 8.250 nan 0.000 0.475 219 Y N 0.804 120.950 120.300 -0.257 0.000 2.588 219 Y HA 0.528 5.079 4.550 0.001 0.000 0.343 219 Y C -1.441 174.289 175.900 -0.284 0.000 1.065 219 Y CA -1.482 56.480 58.100 -0.230 0.000 1.038 219 Y CB 0.920 39.303 38.460 -0.128 0.000 1.297 219 Y HN 0.208 nan 8.280 nan 0.000 0.467 220 L N 2.625 123.820 121.223 -0.047 0.000 2.322 220 L HA 0.467 4.808 4.340 0.002 0.000 0.281 220 L C -1.215 175.615 176.870 -0.065 0.000 1.014 220 L CA -1.012 53.781 54.840 -0.078 0.000 0.815 220 L CB 1.185 43.208 42.059 -0.061 0.000 1.247 220 L HN 0.626 nan 8.230 nan 0.000 0.421 221 Y N 1.337 121.668 120.300 0.051 0.000 2.359 221 Y HA 0.420 4.971 4.550 0.002 0.000 0.330 221 Y C 1.330 177.239 175.900 0.015 0.000 1.143 221 Y CA 1.133 59.232 58.100 -0.002 0.000 1.318 221 Y CB 1.345 39.754 38.460 -0.085 0.000 1.234 221 Y HN 0.855 nan 8.280 nan 0.000 0.522 222 G N 0.927 109.827 108.800 0.167 0.000 2.232 222 G HA2 -0.346 3.615 3.960 0.002 0.000 0.226 222 G HA3 -0.346 3.615 3.960 0.002 0.000 0.226 222 G C 0.881 175.808 174.900 0.045 0.000 0.996 222 G CA 0.833 45.997 45.100 0.106 0.000 0.626 222 G HN 0.919 nan 8.290 nan 0.000 0.509 223 T N -2.623 111.933 114.554 0.004 0.000 3.358 223 T HA 0.189 4.541 4.350 0.002 0.000 0.263 223 T C 1.384 176.005 174.700 -0.131 0.000 0.998 223 T CA 1.421 63.492 62.100 -0.049 0.000 1.130 223 T CB 0.162 69.004 68.868 -0.044 0.000 1.165 223 T HN 0.003 nan 8.240 nan 0.000 0.426 224 D N 0.007 120.281 120.400 -0.210 0.000 2.305 224 D HA 0.254 4.895 4.640 0.002 0.000 0.206 224 D C -0.216 175.591 176.300 -0.822 0.000 0.974 224 D CA 0.663 54.385 54.000 -0.463 0.000 0.871 224 D CB 0.419 40.935 40.800 -0.472 0.000 0.947 224 D HN 0.355 nan 8.370 nan 0.000 0.516 225 F N 0.581 120.417 119.950 -0.190 0.000 2.650 225 F HA 0.223 4.750 4.527 0.001 0.000 0.320 225 F C 0.370 176.171 175.800 0.002 0.000 1.091 225 F CA -1.279 56.633 58.000 -0.146 0.000 0.962 225 F CB 0.957 39.703 39.000 -0.424 0.000 1.363 225 F HN -0.398 nan 8.300 nan 0.000 0.482 226 D N 0.331 120.948 120.400 0.362 0.000 2.346 226 D HA 0.147 4.788 4.640 0.002 0.000 0.236 226 D C -0.111 176.389 176.300 0.332 0.000 1.259 226 D CA 0.339 54.536 54.000 0.329 0.000 0.898 226 D CB 0.438 41.470 40.800 0.387 0.000 1.178 226 D HN 0.338 nan 8.370 nan 0.000 0.457 227 S N -0.398 115.454 115.700 0.253 0.000 2.624 227 S HA 0.282 4.753 4.470 0.002 0.000 0.263 227 S C 0.362 175.106 174.600 0.240 0.000 1.287 227 S CA -0.739 57.592 58.200 0.218 0.000 0.990 227 S CB 0.391 63.688 63.200 0.161 0.000 0.950 227 S HN 0.210 nan 8.310 nan 0.000 0.561 228 L N 1.690 123.025 121.223 0.187 0.000 2.397 228 L HA 0.269 4.610 4.340 0.002 0.000 0.271 228 L C 0.323 177.320 176.870 0.210 0.000 1.148 228 L CA -0.370 54.593 54.840 0.206 0.000 0.825 228 L CB 0.261 42.435 42.059 0.192 0.000 1.117 228 L HN 0.542 nan 8.230 nan 0.000 0.456 229 D N 3.121 123.644 120.400 0.204 0.000 2.428 229 D HA 0.389 5.030 4.640 0.002 0.000 0.221 229 D C -0.688 175.771 176.300 0.265 0.000 1.123 229 D CA -0.215 53.880 54.000 0.159 0.000 0.869 229 D CB 0.990 41.827 40.800 0.061 0.000 1.032 229 D HN 0.247 nan 8.370 nan 0.000 0.506 230 V N 0.779 120.798 119.914 0.175 0.000 3.126 230 V HA 0.726 4.847 4.120 0.002 0.000 0.314 230 V C -0.097 176.019 176.094 0.036 0.000 1.138 230 V CA -0.849 61.522 62.300 0.119 0.000 1.034 230 V CB 1.820 33.685 31.823 0.069 0.000 1.075 230 V HN 0.345 nan 8.190 nan 0.000 0.442 231 S N 1.750 117.444 115.700 -0.010 0.000 2.525 231 S HA 0.504 4.975 4.470 0.002 0.000 0.278 231 S C -0.435 174.113 174.600 -0.086 0.000 1.234 231 S CA -0.351 57.827 58.200 -0.037 0.000 1.058 231 S CB 1.071 64.249 63.200 -0.037 0.000 0.983 231 S HN 0.925 nan 8.310 nan 0.000 0.495 232 Q N 1.450 121.207 119.800 -0.072 0.000 2.274 232 Q HA 0.614 4.955 4.340 0.002 0.000 0.260 232 Q C -1.063 174.888 176.000 -0.081 0.000 0.974 232 Q CA -0.433 55.313 55.803 -0.096 0.000 0.876 232 Q CB 1.302 29.997 28.738 -0.072 0.000 1.297 232 Q HN 0.590 nan 8.270 nan 0.000 0.446 233 S N 2.581 118.223 115.700 -0.097 0.000 2.325 233 S HA 0.605 5.076 4.470 0.002 0.000 0.228 233 S C -0.576 173.973 174.600 -0.084 0.000 0.942 233 S CA 0.377 58.531 58.200 -0.078 0.000 1.070 233 S CB 0.077 63.233 63.200 -0.073 0.000 1.232 233 S HN 1.279 nan 8.310 nan 0.000 0.405 234 G N 3.952 112.711 108.800 -0.068 0.000 2.428 234 G HA2 -0.135 3.826 3.960 0.002 0.000 0.202 234 G HA3 -0.135 3.826 3.960 0.002 0.000 0.202 234 G C -0.584 174.276 174.900 -0.066 0.000 1.247 234 G CA -0.540 44.520 45.100 -0.065 0.000 1.020 234 G HN 0.643 nan 8.290 nan 0.000 0.529 235 N N 1.288 119.949 118.700 -0.064 0.000 3.243 235 N HA 0.406 5.147 4.740 0.002 0.000 0.310 235 N C -0.317 175.123 175.510 -0.118 0.000 1.313 235 N CA 0.629 53.633 53.050 -0.077 0.000 1.204 235 N CB -0.076 38.381 38.487 -0.050 0.000 1.483 235 N HN 0.578 nan 8.380 nan 0.000 0.553 236 T N 0.487 114.951 114.554 -0.149 0.000 2.791 236 T HA 0.334 4.685 4.350 0.002 0.000 0.288 236 T C -0.368 174.146 174.700 -0.310 0.000 0.999 236 T CA -0.342 61.624 62.100 -0.225 0.000 0.952 236 T CB 0.543 69.301 68.868 -0.182 0.000 0.938 236 T HN 0.186 nan 8.240 nan 0.000 0.444 237 c N 3.355 121.633 118.600 -0.538 0.000 2.370 237 c HA 0.887 5.458 4.570 0.002 0.000 0.354 237 c C 0.593 174.235 174.090 -0.746 0.000 1.218 237 c CA -0.677 55.248 56.329 -0.672 0.000 2.154 237 c CB 0.493 42.465 42.510 -0.896 0.000 2.391 237 c HN 0.952 nan 8.230 nan 0.000 0.540 238 S N 2.796 118.254 115.700 -0.403 0.000 2.540 238 S HA 0.544 5.015 4.470 0.002 0.000 0.275 238 S C -0.876 173.662 174.600 -0.104 0.000 1.123 238 S CA -0.701 57.356 58.200 -0.238 0.000 0.907 238 S CB 0.870 63.960 63.200 -0.183 0.000 1.081 238 S HN 0.656 nan 8.310 nan 0.000 0.476 239 M N 4.177 123.738 119.600 -0.065 0.000 3.442 239 M HA 0.250 4.731 4.480 0.002 0.000 0.232 239 M C 0.164 176.430 176.300 -0.057 0.000 1.508 239 M CA 0.151 55.244 55.300 -0.345 0.000 1.647 239 M CB -1.003 31.338 32.600 -0.432 0.000 1.126 239 M HN 0.668 nan 8.290 nan 0.000 0.557 240 N N 2.390 121.130 118.700 0.067 0.000 2.455 240 N HA 0.303 5.044 4.740 0.002 0.000 0.285 240 N C -1.946 173.634 175.510 0.115 0.000 1.080 240 N CA -0.262 52.865 53.050 0.129 0.000 0.932 240 N CB 1.613 40.132 38.487 0.054 0.000 1.610 240 N HN 0.562 nan 8.380 nan 0.000 0.493 241 N N 1.552 120.310 118.700 0.098 0.000 3.343 241 N HA 0.527 5.268 4.740 0.002 0.000 0.330 241 N C 0.736 176.226 175.510 -0.033 0.000 1.560 241 N CA -0.156 52.906 53.050 0.021 0.000 0.752 241 N CB -0.036 38.454 38.487 0.006 0.000 1.863 241 N HN 0.257 nan 8.380 nan 0.000 0.636 242 A N -0.585 122.189 122.820 -0.076 0.000 1.940 242 A HA -0.158 4.164 4.320 0.002 0.000 0.219 242 A C 1.298 178.782 177.584 -0.168 0.000 1.176 242 A CA 1.695 53.673 52.037 -0.099 0.000 0.631 242 A CB -0.908 18.029 19.000 -0.104 0.000 0.814 242 A HN 0.679 nan 8.150 nan 0.000 0.446 243 N N -1.492 117.024 118.700 -0.308 0.000 2.414 243 N HA 0.159 4.900 4.740 0.002 0.000 0.177 243 N C -0.276 175.091 175.510 -0.239 0.000 1.062 243 N CA 0.680 53.436 53.050 -0.489 0.000 0.890 243 N CB 0.759 38.499 38.487 -1.245 0.000 1.070 243 N HN 0.244 nan 8.380 nan 0.000 0.454 244 V N 0.783 120.610 119.914 -0.145 0.000 2.888 244 V HA 0.442 4.563 4.120 0.002 0.000 0.309 244 V C -0.526 175.628 176.094 0.100 0.000 1.114 244 V CA -1.011 61.265 62.300 -0.040 0.000 0.940 244 V CB 3.291 35.019 31.823 -0.159 0.000 1.021 244 V HN 0.057 nan 8.190 nan 0.000 0.426 245 R N 1.732 122.326 120.500 0.157 0.000 2.574 245 R HA 0.713 5.054 4.340 0.002 0.000 0.288 245 R C -1.443 174.990 176.300 0.222 0.000 1.004 245 R CA -0.252 55.967 56.100 0.199 0.000 0.895 245 R CB 2.248 32.624 30.300 0.127 0.000 1.191 245 R HN 0.761 nan 8.270 nan 0.000 0.444 246 T N 5.507 120.204 114.554 0.239 0.000 2.807 246 T HA 0.500 4.851 4.350 0.002 0.000 0.279 246 T C -0.208 174.591 174.700 0.165 0.000 0.993 246 T CA -0.450 61.771 62.100 0.202 0.000 0.970 246 T CB 1.061 70.059 68.868 0.216 0.000 0.950 246 T HN 0.432 nan 8.240 nan 0.000 0.441 247 I N 3.110 123.768 120.570 0.148 0.000 2.530 247 I HA 0.400 4.571 4.170 0.002 0.000 0.297 247 I C -0.057 176.143 176.117 0.139 0.000 1.011 247 I CA -0.936 60.455 61.300 0.150 0.000 1.107 247 I CB 1.804 39.880 38.000 0.126 0.000 1.285 247 I HN 0.436 nan 8.210 nan 0.000 0.436 248 N N 5.898 124.703 118.700 0.175 0.000 2.589 248 N HA 0.312 5.053 4.740 0.002 0.000 0.232 248 N C 0.435 176.059 175.510 0.190 0.000 1.015 248 N CA -0.196 52.966 53.050 0.186 0.000 0.931 248 N CB 0.668 39.269 38.487 0.190 0.000 1.150 248 N HN 0.611 nan 8.380 nan 0.000 0.512 249 L N 2.085 123.422 121.223 0.190 0.000 2.275 249 L HA -0.013 4.328 4.340 0.002 0.000 0.215 249 L C 0.738 177.685 176.870 0.129 0.000 1.119 249 L CA 0.237 55.161 54.840 0.139 0.000 0.790 249 L CB -0.464 41.672 42.059 0.129 0.000 0.919 249 L HN 0.634 nan 8.230 nan 0.000 0.443 250 N N -0.019 118.804 118.700 0.204 0.000 2.741 250 N HA -0.218 4.523 4.740 0.002 0.000 0.250 250 N C 0.755 176.306 175.510 0.069 0.000 1.115 250 N CA 1.028 54.164 53.050 0.143 0.000 0.724 250 N CB -1.061 37.500 38.487 0.123 0.000 1.090 250 N HN 0.573 nan 8.380 nan 0.000 0.558 251 G N -3.637 105.207 108.800 0.073 0.000 2.194 251 G HA2 -0.134 3.827 3.960 0.002 0.000 0.236 251 G HA3 -0.134 3.827 3.960 0.002 0.000 0.236 251 G C 0.670 175.530 174.900 -0.067 0.000 0.987 251 G CA 0.559 45.667 45.100 0.012 0.000 0.635 251 G HN 0.975 nan 8.290 nan 0.000 0.520 252 G N -0.895 107.865 108.800 -0.067 0.000 2.525 252 G HA2 0.604 4.565 3.960 0.002 0.000 0.287 252 G HA3 0.604 4.565 3.960 0.002 0.000 0.287 252 G C 0.916 175.644 174.900 -0.286 0.000 1.350 252 G CA 1.132 46.153 45.100 -0.133 0.000 1.039 252 G HN 1.260 nan 8.290 nan 0.000 0.513 253 T N -3.472 110.915 114.554 -0.278 0.000 3.209 253 T HA 0.464 4.816 4.350 0.002 0.000 0.295 253 T C 0.339 175.039 174.700 0.000 0.000 0.977 253 T CA 0.497 62.356 62.100 -0.403 0.000 0.922 253 T CB -0.275 68.280 68.868 -0.523 0.000 1.152 253 T HN 1.168 nan 8.240 nan 0.000 0.527 254 S N -0.554 115.150 115.700 0.007 0.000 2.596 254 S HA 0.883 5.354 4.470 0.002 0.000 0.270 254 S C -0.303 174.323 174.600 0.043 0.000 1.155 254 S CA -0.307 57.921 58.200 0.047 0.000 0.827 254 S CB 1.660 64.875 63.200 0.024 0.000 1.130 254 S HN 1.556 nan 8.310 nan 0.000 0.467 255 G N 0.058 108.884 108.800 0.045 0.000 2.348 255 G HA2 0.437 4.398 3.960 0.002 0.000 0.606 255 G HA3 0.437 4.398 3.960 0.002 0.000 0.606 255 G C -0.203 174.726 174.900 0.049 0.000 1.466 255 G CA 0.231 45.358 45.100 0.044 0.000 0.950 255 G HN 2.094 nan 8.290 nan 0.000 0.657 256 S N -2.032 113.693 115.700 0.041 0.000 2.874 256 S HA 0.421 4.892 4.470 0.002 0.000 0.257 256 S C 0.556 175.181 174.600 0.043 0.000 0.975 256 S CA 0.864 59.089 58.200 0.040 0.000 1.326 256 S CB -0.234 62.975 63.200 0.015 0.000 1.215 256 S HN 2.007 nan 8.310 nan 0.000 0.679 257 S N 2.040 117.767 115.700 0.044 0.000 2.565 257 S HA 0.781 5.252 4.470 0.002 0.000 0.274 257 S C 0.468 175.106 174.600 0.063 0.000 1.309 257 S CA -0.273 57.950 58.200 0.039 0.000 1.043 257 S CB 1.089 64.304 63.200 0.025 0.000 0.939 257 S HN 0.842 nan 8.310 nan 0.000 0.504 258 A N 2.226 125.078 122.820 0.052 0.000 2.462 258 A HA 0.337 4.658 4.320 0.002 0.000 0.243 258 A C -0.211 177.428 177.584 0.092 0.000 1.076 258 A CA -0.384 51.698 52.037 0.075 0.000 0.773 258 A CB -0.287 18.738 19.000 0.041 0.000 1.010 258 A HN 0.865 nan 8.150 nan 0.000 0.493 259 Y N 2.758 123.073 120.300 0.024 0.000 2.511 259 Y HA 0.359 4.911 4.550 0.002 0.000 0.332 259 Y C 0.547 176.489 175.900 0.069 0.000 1.177 259 Y CA 0.591 58.717 58.100 0.042 0.000 1.422 259 Y CB 0.552 39.048 38.460 0.060 0.000 1.271 259 Y HN 0.729 nan 8.280 nan 0.000 0.550 260 S N 6.779 122.010 115.700 -0.781 0.000 2.538 260 S HA 0.826 5.297 4.470 0.002 0.000 0.288 260 S C -1.182 173.039 174.600 -0.631 0.000 1.108 260 S CA -0.784 57.052 58.200 -0.607 0.000 0.971 260 S CB 1.315 64.304 63.200 -0.351 0.000 1.041 260 S HN 0.733 nan 8.310 nan 0.000 0.483 261 F N -1.589 118.062 119.950 -0.498 0.000 2.664 261 F HA 0.758 5.286 4.527 0.002 0.000 0.317 261 F C -0.555 175.158 175.800 -0.146 0.000 1.108 261 F CA -1.176 56.650 58.000 -0.291 0.000 0.957 261 F CB 0.769 39.679 39.000 -0.149 0.000 1.365 261 F HN 0.401 nan 8.300 nan 0.000 0.475 262 T N 1.836 116.408 114.554 0.030 0.000 2.779 262 T HA 0.212 4.563 4.350 0.002 0.000 0.296 262 T C -0.054 174.668 174.700 0.037 0.000 0.938 262 T CA -0.234 61.850 62.100 -0.025 0.000 1.119 262 T CB -0.105 68.779 68.868 0.028 0.000 0.891 262 T HN 0.717 nan 8.240 nan 0.000 0.526 263 c N 6.477 125.025 118.600 -0.087 0.000 2.665 263 c HA 0.170 4.741 4.570 0.002 0.000 0.416 263 c C -0.376 173.751 174.090 0.062 0.000 1.305 263 c CA -0.909 55.406 56.329 -0.024 0.000 1.903 263 c CB -0.085 42.373 42.510 -0.087 0.000 2.704 263 c HN 0.722 nan 8.230 nan 0.000 0.629 264 P HA 0.129 nan 4.420 nan 0.000 0.275 264 P C -0.219 177.245 177.300 0.273 0.000 1.310 264 P CA 0.488 63.675 63.100 0.145 0.000 0.904 264 P CB 0.239 31.999 31.700 0.100 0.000 1.381 265 E N 0.825 121.186 120.200 0.270 0.000 2.183 265 E HA 0.396 4.747 4.350 0.002 0.000 0.271 265 E C -0.989 175.695 176.600 0.139 0.000 0.919 265 E CA -0.857 55.661 56.400 0.198 0.000 0.781 265 E CB 0.820 30.587 29.700 0.112 0.000 1.140 265 E HN -0.234 nan 8.360 nan 0.000 0.402 266 N N 2.218 120.828 118.700 -0.149 0.000 2.372 266 N HA 0.275 5.016 4.740 0.002 0.000 0.291 266 N C -0.639 174.813 175.510 -0.097 0.000 1.024 266 N CA -0.235 52.601 53.050 -0.356 0.000 0.873 266 N CB 1.843 39.750 38.487 -0.966 0.000 1.206 266 N HN 0.360 nan 8.380 nan 0.000 0.486 267 T N 2.287 116.849 114.554 0.013 0.000 3.004 267 T HA 0.209 4.560 4.350 0.002 0.000 0.266 267 T C -0.496 174.252 174.700 0.080 0.000 0.986 267 T CA -0.308 61.821 62.100 0.047 0.000 0.902 267 T CB -0.298 68.606 68.868 0.061 0.000 1.118 267 T HN 0.455 nan 8.240 nan 0.000 0.522 268 F N 5.018 124.952 119.950 -0.026 0.000 2.494 268 F HA 0.381 4.910 4.527 0.002 0.000 0.369 268 F C 0.482 176.238 175.800 -0.074 0.000 1.098 268 F CA 0.008 57.986 58.000 -0.036 0.000 1.154 268 F CB 0.015 39.026 39.000 0.018 0.000 1.103 268 F HN 0.032 nan 8.300 nan 0.000 0.549 269 K N 3.595 123.813 120.400 -0.303 0.000 2.578 269 K HA 0.434 4.755 4.320 0.002 0.000 0.287 269 K C -1.610 174.829 176.600 -0.268 0.000 1.010 269 K CA -1.160 54.834 56.287 -0.488 0.000 0.889 269 K CB 1.345 33.099 32.500 -1.243 0.000 1.514 269 K HN 0.391 nan 8.250 nan 0.000 0.424 270 E N 1.007 121.080 120.200 -0.212 0.000 2.259 270 E HA 0.464 4.815 4.350 0.002 0.000 0.281 270 E C -0.913 175.579 176.600 -0.180 0.000 1.027 270 E CA -0.573 55.728 56.400 -0.166 0.000 0.838 270 E CB 1.346 30.974 29.700 -0.119 0.000 1.066 270 E HN 0.423 nan 8.360 nan 0.000 0.401 271 I N 2.689 123.173 120.570 -0.143 0.000 2.743 271 I HA 0.130 4.301 4.170 0.002 0.000 0.292 271 I C -0.811 175.282 176.117 -0.039 0.000 1.343 271 I CA -0.438 60.806 61.300 -0.094 0.000 1.038 271 I CB 1.687 39.633 38.000 -0.090 0.000 1.311 271 I HN 0.513 nan 8.210 nan 0.000 0.426 272 N N 4.993 123.684 118.700 -0.016 0.000 2.708 272 N HA -0.205 4.536 4.740 0.002 0.000 0.251 272 N C 0.635 176.202 175.510 0.096 0.000 1.017 272 N CA 1.941 55.010 53.050 0.030 0.000 0.742 272 N CB -0.815 37.707 38.487 0.059 0.000 0.943 272 N HN 1.321 nan 8.380 nan 0.000 0.539 273 G N -3.165 105.631 108.800 -0.008 0.000 2.175 273 G HA2 -0.024 3.937 3.960 0.002 0.000 0.244 273 G HA3 -0.024 3.937 3.960 0.002 0.000 0.244 273 G C 0.240 174.938 174.900 -0.338 0.000 0.982 273 G CA 0.635 45.704 45.100 -0.052 0.000 0.641 273 G HN 1.290 nan 8.290 nan 0.000 0.527 274 A N -0.991 121.659 122.820 -0.284 0.000 2.294 274 A HA 0.862 5.183 4.320 0.002 0.000 0.330 274 A C 0.454 177.756 177.584 -0.470 0.000 1.133 274 A CA -0.158 51.661 52.037 -0.364 0.000 0.836 274 A CB 0.797 19.736 19.000 -0.102 0.000 1.190 274 A HN 0.479 nan 8.150 nan 0.000 0.492 275 Y N 0.293 120.517 120.300 -0.127 0.000 2.479 275 Y HA 0.319 4.869 4.550 0.001 0.000 0.283 275 Y C 1.192 177.022 175.900 -0.117 0.000 1.109 275 Y CA 1.087 59.105 58.100 -0.136 0.000 1.239 275 Y CB 0.742 39.086 38.460 -0.193 0.000 1.108 275 Y HN 0.549 nan 8.280 nan 0.000 0.548 276 S N -0.568 115.146 115.700 0.025 0.000 2.465 276 S HA 0.234 4.705 4.470 0.002 0.000 0.186 276 S C -2.603 171.979 174.600 -0.029 0.000 0.839 276 S CA -0.909 57.286 58.200 -0.008 0.000 1.037 276 S CB 0.283 63.478 63.200 -0.007 0.000 1.407 276 S HN -0.189 nan 8.310 nan 0.000 0.396 277 P HA -0.114 nan 4.420 nan 0.000 0.216 277 P C 1.622 178.814 177.300 -0.181 0.000 1.153 277 P CA 0.656 63.685 63.100 -0.118 0.000 0.858 277 P CB 0.146 31.738 31.700 -0.180 0.000 0.789 278 L N -0.545 120.567 121.223 -0.186 0.000 2.081 278 L HA -0.188 4.153 4.340 0.002 0.000 0.212 278 L C 1.818 178.608 176.870 -0.132 0.000 1.080 278 L CA 1.930 56.659 54.840 -0.185 0.000 0.754 278 L CB -1.832 40.062 42.059 -0.275 0.000 0.893 278 L HN 0.030 nan 8.230 nan 0.000 0.433 279 N N -0.818 117.809 118.700 -0.121 0.000 2.300 279 N HA -0.108 4.633 4.740 0.002 0.000 0.179 279 N C 1.464 176.819 175.510 -0.258 0.000 1.016 279 N CA 0.815 53.778 53.050 -0.145 0.000 0.876 279 N CB -0.113 38.349 38.487 -0.041 0.000 0.979 279 N HN 0.312 nan 8.380 nan 0.000 0.432 280 D N 0.481 120.765 120.400 -0.193 0.000 2.162 280 D HA 0.061 4.702 4.640 0.002 0.000 0.203 280 D C 1.734 177.760 176.300 -0.457 0.000 0.967 280 D CA 0.657 54.401 54.000 -0.426 0.000 0.840 280 D CB -0.066 40.634 40.800 -0.167 0.000 0.972 280 D HN 0.171 nan 8.370 nan 0.000 0.482 281 A N 0.128 122.823 122.820 -0.207 0.000 1.930 281 A HA -0.211 4.110 4.320 0.002 0.000 0.217 281 A C 2.013 179.582 177.584 -0.024 0.000 1.175 281 A CA 1.678 53.634 52.037 -0.136 0.000 0.627 281 A CB -0.702 18.185 19.000 -0.189 0.000 0.815 281 A HN 0.271 nan 8.150 nan 0.000 0.443 282 H N -2.143 116.852 119.070 -0.126 0.000 2.403 282 H HA 0.012 4.569 4.556 0.002 0.000 0.298 282 H C 1.578 176.855 175.328 -0.085 0.000 1.059 282 H CA 1.628 57.636 56.048 -0.067 0.000 1.363 282 H CB -0.248 29.491 29.762 -0.040 0.000 1.410 282 H HN 0.444 nan 8.280 nan 0.000 0.528 283 F N -0.300 119.430 119.950 -0.367 0.000 2.128 283 F HA -0.103 4.425 4.527 0.002 0.000 0.295 283 F C 1.511 177.199 175.800 -0.188 0.000 1.100 283 F CA 1.029 58.770 58.000 -0.433 0.000 1.260 283 F CB -0.468 38.041 39.000 -0.818 0.000 1.009 283 F HN 0.095 nan 8.300 nan 0.000 0.476 284 F N 0.997 120.916 119.950 -0.050 0.000 2.134 284 F HA 0.015 4.543 4.527 0.002 0.000 0.299 284 F C 2.769 178.481 175.800 -0.146 0.000 1.097 284 F CA 0.875 58.810 58.000 -0.108 0.000 1.264 284 F CB -1.784 37.198 39.000 -0.029 0.000 1.001 284 F HN 0.068 nan 8.300 nan 0.000 0.479 285 G N 0.310 109.146 108.800 0.061 0.000 2.556 285 G HA2 -0.338 3.623 3.960 0.002 0.000 0.220 285 G HA3 -0.338 3.623 3.960 0.002 0.000 0.220 285 G C 1.791 176.663 174.900 -0.047 0.000 1.156 285 G CA 1.302 46.408 45.100 0.011 0.000 0.766 285 G HN 0.314 nan 8.290 nan 0.000 0.583 286 N N 0.070 118.663 118.700 -0.178 0.000 2.216 286 N HA -0.073 4.668 4.740 0.002 0.000 0.183 286 N C 2.426 177.871 175.510 -0.108 0.000 1.017 286 N CA 1.152 54.099 53.050 -0.171 0.000 0.861 286 N CB -0.182 38.121 38.487 -0.306 0.000 0.986 286 N HN 0.198 nan 8.380 nan 0.000 0.428 287 V N 2.071 121.855 119.914 -0.217 0.000 2.287 287 V HA -0.219 3.902 4.120 0.002 0.000 0.248 287 V C 2.289 178.293 176.094 -0.149 0.000 1.053 287 V CA 1.372 63.590 62.300 -0.138 0.000 1.027 287 V CB -0.375 31.379 31.823 -0.116 0.000 0.646 287 V HN 0.219 nan 8.190 nan 0.000 0.447 288 I N -0.945 119.566 120.570 -0.098 0.000 2.252 288 I HA -0.242 3.929 4.170 0.002 0.000 0.245 288 I C 2.297 178.380 176.117 -0.057 0.000 1.102 288 I CA 1.794 63.033 61.300 -0.101 0.000 1.385 288 I CB -0.440 37.557 38.000 -0.006 0.000 1.064 288 I HN 0.342 nan 8.210 nan 0.000 0.414 289 F N 2.156 122.032 119.950 -0.123 0.000 2.095 289 F HA -0.284 4.244 4.527 0.002 0.000 0.298 289 F C 2.136 177.851 175.800 -0.141 0.000 1.104 289 F CA 2.155 60.093 58.000 -0.103 0.000 1.232 289 F CB -0.633 38.312 39.000 -0.093 0.000 0.987 289 F HN 0.076 nan 8.300 nan 0.000 0.475 290 N N 0.081 118.681 118.700 -0.166 0.000 2.120 290 N HA -0.247 4.494 4.740 0.002 0.000 0.188 290 N C 2.065 177.155 175.510 -0.701 0.000 1.024 290 N CA 1.461 54.333 53.050 -0.296 0.000 0.852 290 N CB -0.303 38.187 38.487 0.004 0.000 1.003 290 N HN 0.400 nan 8.380 nan 0.000 0.424 291 M N 0.065 118.971 119.600 -1.155 0.000 2.080 291 M HA -0.252 4.229 4.480 0.002 0.000 0.260 291 M C 1.434 177.093 176.300 -1.069 0.000 1.068 291 M CA 1.721 55.934 55.300 -1.812 0.000 1.109 291 M CB -0.181 31.353 32.600 -1.777 0.000 1.342 291 M HN 0.191 nan 8.290 nan 0.000 0.405 292 Y N 0.257 120.146 120.300 -0.686 0.000 2.145 292 Y HA -0.272 4.279 4.550 0.002 0.000 0.286 292 Y C 2.396 178.059 175.900 -0.395 0.000 1.145 292 Y CA 2.265 60.099 58.100 -0.444 0.000 1.148 292 Y CB -0.688 37.525 38.460 -0.412 0.000 0.981 292 Y HN 0.452 nan 8.280 nan 0.000 0.507 293 N N -0.037 118.410 118.700 -0.423 0.000 2.106 293 N HA -0.164 4.577 4.740 0.002 0.000 0.188 293 N C 1.307 176.715 175.510 -0.170 0.000 1.029 293 N CA 1.783 54.609 53.050 -0.372 0.000 0.848 293 N CB -0.256 37.840 38.487 -0.651 0.000 1.007 293 N HN 0.151 nan 8.380 nan 0.000 0.423 294 D N -0.898 119.387 120.400 -0.193 0.000 2.117 294 D HA -0.127 4.514 4.640 0.002 0.000 0.197 294 D C 1.294 177.727 176.300 0.222 0.000 0.987 294 D CA 0.867 54.879 54.000 0.020 0.000 0.829 294 D CB -0.276 40.566 40.800 0.069 0.000 0.961 294 D HN 0.465 nan 8.370 nan 0.000 0.460 295 W N 0.051 121.293 121.300 -0.096 0.000 2.704 295 W HA 0.287 4.948 4.660 0.001 0.000 0.266 295 W C 1.748 178.226 176.519 -0.067 0.000 1.266 295 W CA 0.023 57.331 57.345 -0.062 0.000 1.377 295 W CB -0.418 28.997 29.460 -0.076 0.000 1.082 295 W HN -0.017 nan 8.180 nan 0.000 0.608 296 L N -0.833 120.466 121.223 0.127 0.000 2.920 296 L HA 0.390 4.731 4.340 0.002 0.000 0.257 296 L C 1.575 178.476 176.870 0.053 0.000 1.150 296 L CA 0.552 55.437 54.840 0.075 0.000 0.959 296 L CB -0.316 41.783 42.059 0.066 0.000 1.321 296 L HN 0.029 nan 8.230 nan 0.000 0.555 297 G N 1.365 110.183 108.800 0.030 0.000 2.198 297 G HA2 -0.278 3.683 3.960 0.002 0.000 0.260 297 G HA3 -0.278 3.683 3.960 0.002 0.000 0.260 297 G C 0.184 175.090 174.900 0.010 0.000 1.025 297 G CA 0.796 45.905 45.100 0.015 0.000 0.769 297 G HN 0.339 nan 8.290 nan 0.000 0.507 298 T N -1.295 113.259 114.554 0.000 0.000 2.923 298 T HA 0.773 5.124 4.350 0.002 0.000 0.311 298 T C 0.447 175.109 174.700 -0.064 0.000 1.183 298 T CA 0.778 62.883 62.100 0.009 0.000 1.020 298 T CB 1.301 70.213 68.868 0.074 0.000 1.165 298 T HN 1.750 nan 8.240 nan 0.000 0.482 299 A N 4.506 127.292 122.820 -0.056 0.000 2.492 299 A HA 0.467 4.788 4.320 0.002 0.000 0.236 299 A C -1.446 176.072 177.584 -0.109 0.000 1.078 299 A CA -0.705 51.287 52.037 -0.076 0.000 0.773 299 A CB -0.348 18.772 19.000 0.199 0.000 1.023 299 A HN 0.722 nan 8.150 nan 0.000 0.504 300 P HA 0.020 nan 4.420 nan 0.000 0.217 300 P C -0.132 177.029 177.300 -0.232 0.000 1.151 300 P CA 1.086 63.846 63.100 -0.566 0.000 0.828 300 P CB 0.020 31.252 31.700 -0.780 0.000 0.788 301 L N -2.028 119.069 121.223 -0.211 0.000 2.301 301 L HA 0.334 4.675 4.340 0.002 0.000 0.264 301 L C 1.343 178.033 176.870 -0.300 0.000 1.016 301 L CA -0.585 54.050 54.840 -0.341 0.000 0.821 301 L CB 1.570 43.323 42.059 -0.511 0.000 1.346 301 L HN -0.272 nan 8.230 nan 0.000 0.429 302 S N -0.406 115.035 115.700 -0.432 0.000 2.603 302 S HA 0.093 4.564 4.470 0.002 0.000 0.229 302 S C 0.024 174.592 174.600 -0.052 0.000 0.972 302 S CA 0.114 58.199 58.200 -0.192 0.000 0.935 302 S CB -0.600 62.533 63.200 -0.111 0.000 0.769 302 S HN 0.435 nan 8.310 nan 0.000 0.536 303 F N -0.965 119.034 119.950 0.082 0.000 2.664 303 F HA 0.597 5.124 4.527 0.002 0.000 0.317 303 F C -0.360 175.492 175.800 0.087 0.000 1.108 303 F CA -1.980 56.067 58.000 0.079 0.000 0.957 303 F CB 0.705 39.752 39.000 0.078 0.000 1.365 303 F HN -0.102 nan 8.300 nan 0.000 0.475 304 Q N 1.718 121.736 119.800 0.363 0.000 2.310 304 Q HA 0.152 4.493 4.340 0.002 0.000 0.315 304 Q C -0.763 175.419 176.000 0.303 0.000 1.081 304 Q CA 0.011 55.952 55.803 0.230 0.000 0.981 304 Q CB 0.463 29.288 28.738 0.146 0.000 1.184 304 Q HN 0.756 nan 8.270 nan 0.000 0.389 305 L N 3.853 125.196 121.223 0.200 0.000 2.416 305 L HA 0.095 4.436 4.340 0.002 0.000 0.272 305 L C 0.156 177.149 176.870 0.206 0.000 1.161 305 L CA 0.419 55.391 54.840 0.220 0.000 0.845 305 L CB 0.589 42.739 42.059 0.153 0.000 1.119 305 L HN 0.667 nan 8.230 nan 0.000 0.464 306 Q N 3.778 123.723 119.800 0.242 0.000 2.309 306 Q HA 0.410 4.751 4.340 0.002 0.000 0.270 306 Q C -1.292 174.838 176.000 0.216 0.000 1.023 306 Q CA -0.703 55.218 55.803 0.197 0.000 0.758 306 Q CB 1.432 30.265 28.738 0.159 0.000 1.247 306 Q HN 0.469 nan 8.270 nan 0.000 0.455 307 M N 3.805 123.537 119.600 0.219 0.000 2.066 307 M HA 0.443 4.924 4.480 0.002 0.000 0.340 307 M C -0.811 175.624 176.300 0.225 0.000 1.053 307 M CA -0.159 55.308 55.300 0.279 0.000 0.983 307 M CB 0.941 33.689 32.600 0.247 0.000 1.520 307 M HN 0.445 nan 8.290 nan 0.000 0.428 308 R N 1.758 122.393 120.500 0.224 0.000 2.294 308 R HA 0.717 5.058 4.340 0.002 0.000 0.319 308 R C -0.169 176.261 176.300 0.218 0.000 0.984 308 R CA -0.660 55.541 56.100 0.168 0.000 0.861 308 R CB 1.769 32.134 30.300 0.109 0.000 1.104 308 R HN 0.601 nan 8.270 nan 0.000 0.451 309 V N 0.318 120.301 119.914 0.115 0.000 3.074 309 V HA 0.452 4.573 4.120 0.002 0.000 0.314 309 V C -0.297 175.776 176.094 -0.035 0.000 1.117 309 V CA -0.590 61.708 62.300 -0.003 0.000 1.014 309 V CB 1.539 33.212 31.823 -0.251 0.000 1.057 309 V HN 1.052 nan 8.190 nan 0.000 0.438 310 H N -0.238 118.933 119.070 0.169 0.000 2.886 310 H HA -0.190 4.367 4.556 0.001 0.000 0.294 310 H C -0.476 174.940 175.328 0.146 0.000 1.246 310 H CA 0.940 57.069 56.048 0.136 0.000 1.142 310 H CB -2.123 27.693 29.762 0.090 0.000 1.358 310 H HN 0.894 nan 8.280 nan 0.000 0.406 311 Y N 1.620 122.002 120.300 0.137 0.000 2.650 311 Y HA 0.170 4.721 4.550 0.001 0.000 0.331 311 Y C 1.114 177.052 175.900 0.064 0.000 1.165 311 Y CA 1.615 59.746 58.100 0.052 0.000 1.473 311 Y CB 0.259 38.684 38.460 -0.058 0.000 1.224 311 Y HN 0.561 nan 8.280 nan 0.000 0.533 312 S N 2.898 118.387 115.700 -0.352 0.000 3.251 312 S HA -0.231 4.240 4.470 0.002 0.000 0.633 312 S C -0.506 174.109 174.600 0.025 0.000 2.788 312 S CA 0.738 58.810 58.200 -0.214 0.000 3.086 312 S CB -1.512 61.559 63.200 -0.214 0.000 0.327 312 S HN 1.596 nan 8.310 nan 0.000 1.718 313 S N 0.592 116.337 115.700 0.075 0.000 2.521 313 S HA 0.730 5.202 4.470 0.002 0.000 0.295 313 S C -0.111 174.588 174.600 0.164 0.000 1.098 313 S CA 0.213 58.477 58.200 0.106 0.000 0.999 313 S CB 1.238 64.472 63.200 0.056 0.000 1.034 313 S HN 1.185 nan 8.310 nan 0.000 0.483 314 N N -0.545 118.253 118.700 0.164 0.000 2.714 314 N HA -0.240 4.501 4.740 0.002 0.000 0.250 314 N C -1.143 174.507 175.510 0.232 0.000 1.117 314 N CA 0.745 53.892 53.050 0.161 0.000 0.719 314 N CB -1.490 37.062 38.487 0.109 0.000 1.081 314 N HN 0.729 nan 8.380 nan 0.000 0.557 315 Y N 2.280 122.681 120.300 0.167 0.000 2.624 315 Y HA 0.059 4.611 4.550 0.003 0.000 0.354 315 Y C 0.739 176.758 175.900 0.198 0.000 1.051 315 Y CA -0.281 57.943 58.100 0.206 0.000 1.377 315 Y CB 0.291 38.935 38.460 0.308 0.000 1.168 315 Y HN 0.047 nan 8.280 nan 0.000 0.525 316 E N 5.096 125.229 120.200 -0.112 0.000 2.705 316 E HA 0.013 4.364 4.350 0.002 0.000 0.272 316 E C -0.354 176.126 176.600 -0.200 0.000 1.528 316 E CA 0.129 56.553 56.400 0.040 0.000 1.750 316 E CB -0.431 29.381 29.700 0.187 0.000 1.439 316 E HN 0.581 nan 8.360 nan 0.000 0.449 317 N N 0.027 118.437 118.700 -0.483 0.000 3.106 317 N HA 0.569 5.310 4.740 0.002 0.000 0.253 317 N C -1.809 173.641 175.510 -0.099 0.000 1.506 317 N CA -0.460 52.334 53.050 -0.428 0.000 0.876 317 N CB 2.082 40.201 38.487 -0.613 0.000 1.452 317 N HN 0.075 nan 8.380 nan 0.000 0.542 318 A N 0.116 122.912 122.820 -0.039 0.000 2.587 318 A HA 0.829 5.150 4.320 0.002 0.000 0.293 318 A C -1.747 175.831 177.584 -0.010 0.000 1.087 318 A CA -0.509 51.445 52.037 -0.138 0.000 0.692 318 A CB 1.006 19.874 19.000 -0.220 0.000 1.291 318 A HN 0.581 nan 8.150 nan 0.000 0.407 319 F N -1.919 117.904 119.950 -0.212 0.000 2.713 319 F HA 0.753 5.280 4.527 0.001 0.000 0.311 319 F C -1.325 174.453 175.800 -0.037 0.000 1.141 319 F CA -1.407 56.537 58.000 -0.094 0.000 0.939 319 F CB 1.105 40.043 39.000 -0.104 0.000 1.325 319 F HN 0.817 nan 8.300 nan 0.000 0.453 320 W N 4.276 125.670 121.300 0.156 0.000 2.429 320 W HA 0.402 5.063 4.660 0.001 0.000 0.314 320 W C -1.007 175.583 176.519 0.118 0.000 1.062 320 W CA -0.582 56.827 57.345 0.106 0.000 1.211 320 W CB 2.009 31.517 29.460 0.080 0.000 1.305 320 W HN 0.863 nan 8.180 nan 0.000 0.476 321 D N 2.545 122.567 120.400 -0.631 0.000 2.469 321 D HA 0.215 4.856 4.640 0.002 0.000 0.215 321 D C 1.376 177.193 176.300 -0.804 0.000 1.154 321 D CA 0.328 54.003 54.000 -0.543 0.000 0.832 321 D CB 0.327 41.013 40.800 -0.191 0.000 1.008 321 D HN 0.728 nan 8.370 nan 0.000 0.506 322 G N -0.384 107.426 108.800 -1.649 0.000 2.232 322 G HA2 -0.293 3.668 3.960 0.002 0.000 0.226 322 G HA3 -0.293 3.668 3.960 0.002 0.000 0.226 322 G C 1.123 175.603 174.900 -0.700 0.000 0.996 322 G CA 0.400 44.962 45.100 -0.898 0.000 0.626 322 G HN 0.391 nan 8.290 nan 0.000 0.509 323 S N -0.804 114.402 115.700 -0.824 0.000 2.882 323 S HA 0.744 5.215 4.470 0.002 0.000 0.258 323 S C 0.608 175.152 174.600 -0.094 0.000 1.081 323 S CA 1.312 59.331 58.200 -0.302 0.000 0.886 323 S CB 1.017 64.059 63.200 -0.263 0.000 0.855 323 S HN 1.883 nan 8.310 nan 0.000 0.467 324 A N 1.117 123.803 122.820 -0.223 0.000 2.593 324 A HA 0.827 5.148 4.320 0.002 0.000 0.290 324 A C -1.845 175.817 177.584 0.130 0.000 1.126 324 A CA -0.686 51.409 52.037 0.096 0.000 0.695 324 A CB 0.765 19.794 19.000 0.049 0.000 1.290 324 A HN 0.109 nan 8.150 nan 0.000 0.414 325 M N 1.374 121.083 119.600 0.182 0.000 2.113 325 M HA 0.540 5.021 4.480 0.002 0.000 0.352 325 M C -0.178 175.916 176.300 -0.344 0.000 1.170 325 M CA 0.307 55.595 55.300 -0.020 0.000 1.053 325 M CB 1.314 34.031 32.600 0.195 0.000 1.601 325 M HN 0.575 nan 8.290 nan 0.000 0.459 326 T N 3.800 117.809 114.554 -0.908 0.000 2.863 326 T HA 0.811 5.162 4.350 0.002 0.000 0.285 326 T C -1.171 172.833 174.700 -1.160 0.000 1.009 326 T CA -0.404 61.138 62.100 -0.931 0.000 0.989 326 T CB 0.741 68.808 68.868 -1.334 0.000 1.004 326 T HN 0.333 nan 8.240 nan 0.000 0.455 327 F N 0.631 120.454 119.950 -0.212 0.000 2.556 327 F HA 0.640 5.167 4.527 0.001 0.000 0.314 327 F C 0.843 176.699 175.800 0.093 0.000 1.106 327 F CA -1.028 56.936 58.000 -0.060 0.000 0.911 327 F CB 1.724 40.705 39.000 -0.032 0.000 1.190 327 F HN 0.702 nan 8.300 nan 0.000 0.448 328 G N 0.481 109.512 108.800 0.386 0.000 2.557 328 G HA2 0.216 4.177 3.960 0.002 0.000 0.292 328 G HA3 0.216 4.177 3.960 0.002 0.000 0.292 328 G C -0.009 175.077 174.900 0.310 0.000 1.237 328 G CA -0.459 44.916 45.100 0.458 0.000 0.978 328 G HN 0.639 nan 8.290 nan 0.000 0.498 329 D N -0.462 120.114 120.400 0.294 0.000 2.354 329 D HA 0.231 4.872 4.640 0.002 0.000 0.209 329 D C 1.614 178.034 176.300 0.201 0.000 1.015 329 D CA 1.221 55.360 54.000 0.233 0.000 0.867 329 D CB 0.452 41.387 40.800 0.224 0.000 0.933 329 D HN 0.862 nan 8.370 nan 0.000 0.520 330 G N 0.917 109.844 108.800 0.212 0.000 2.741 330 G HA2 -0.278 3.683 3.960 0.002 0.000 0.222 330 G HA3 -0.278 3.683 3.960 0.002 0.000 0.222 330 G C 0.040 175.015 174.900 0.124 0.000 1.364 330 G CA 0.260 45.479 45.100 0.199 0.000 0.866 330 G HN 0.261 nan 8.290 nan 0.000 0.555 331 Q N -2.172 117.664 119.800 0.060 0.000 1.958 331 Q HA 0.166 4.507 4.340 0.002 0.000 0.154 331 Q C 1.944 177.887 176.000 -0.094 0.000 0.549 331 Q CA 0.512 56.313 55.803 -0.004 0.000 0.824 331 Q CB 0.001 28.747 28.738 0.013 0.000 1.031 331 Q HN 0.607 nan 8.270 nan 0.000 0.312 332 N N -1.135 117.484 118.700 -0.134 0.000 2.273 332 N HA 0.118 4.859 4.740 0.002 0.000 0.192 332 N C 0.803 176.107 175.510 -0.344 0.000 1.132 332 N CA 0.789 53.714 53.050 -0.208 0.000 0.887 332 N CB 0.937 39.332 38.487 -0.153 0.000 1.048 332 N HN 0.059 nan 8.380 nan 0.000 0.490 333 T N -0.330 113.979 114.554 -0.408 0.000 3.042 333 T HA 0.242 4.593 4.350 0.002 0.000 0.245 333 T C -0.361 173.781 174.700 -0.931 0.000 1.029 333 T CA 0.680 62.340 62.100 -0.733 0.000 1.120 333 T CB 0.242 68.638 68.868 -0.786 0.000 0.917 333 T HN -0.057 nan 8.240 nan 0.000 0.467 334 F N 0.144 119.963 119.950 -0.218 0.000 2.551 334 F HA 0.585 5.114 4.527 0.004 0.000 0.316 334 F C -0.372 175.310 175.800 -0.198 0.000 1.089 334 F CA -2.198 55.711 58.000 -0.151 0.000 0.915 334 F CB 0.938 39.941 39.000 0.006 0.000 1.186 334 F HN -0.036 nan 8.300 nan 0.000 0.456 335 Y N 1.234 121.657 120.300 0.204 0.000 2.279 335 Y HA 0.254 4.805 4.550 0.001 0.000 0.350 335 Y C -1.928 174.062 175.900 0.149 0.000 1.288 335 Y CA -1.847 56.324 58.100 0.118 0.000 1.547 335 Y CB -0.419 38.088 38.460 0.078 0.000 1.381 335 Y HN 0.309 nan 8.280 nan 0.000 0.630 336 P HA -0.060 nan 4.420 nan 0.000 0.263 336 P C -0.312 177.095 177.300 0.179 0.000 1.175 336 P CA 0.435 63.652 63.100 0.195 0.000 0.761 336 P CB 0.377 32.159 31.700 0.137 0.000 0.794 337 L N 3.581 124.900 121.223 0.160 0.000 2.718 337 L HA -0.006 4.336 4.340 0.002 0.000 0.242 337 L C 0.552 177.492 176.870 0.117 0.000 1.203 337 L CA 0.659 55.574 54.840 0.125 0.000 1.011 337 L CB -0.434 41.662 42.059 0.061 0.000 1.250 337 L HN 0.150 nan 8.230 nan 0.000 0.437 338 V N -0.599 119.328 119.914 0.022 0.000 2.224 338 V HA 0.166 4.287 4.120 0.002 0.000 0.289 338 V C 0.930 177.107 176.094 0.139 0.000 1.518 338 V CA -0.251 61.989 62.300 -0.100 0.000 1.533 338 V CB -0.696 31.022 31.823 -0.176 0.000 1.460 338 V HN 0.493 nan 8.190 nan 0.000 0.515 339 S N 1.526 117.270 115.700 0.073 0.000 2.669 339 S HA 0.454 4.925 4.470 0.002 0.000 0.270 339 S C 0.854 175.241 174.600 -0.356 0.000 1.225 339 S CA -0.546 57.648 58.200 -0.010 0.000 0.991 339 S CB 1.808 65.007 63.200 -0.001 0.000 0.987 339 S HN 0.254 nan 8.310 nan 0.000 0.552 340 L N 1.190 121.934 121.223 -0.798 0.000 2.027 340 L HA 0.004 4.346 4.340 0.002 0.000 0.206 340 L C 2.115 178.735 176.870 -0.417 0.000 1.074 340 L CA 2.577 56.786 54.840 -1.051 0.000 0.745 340 L CB -1.350 40.098 42.059 -1.019 0.000 0.898 340 L HN 0.949 nan 8.230 nan 0.000 0.433 341 D N -1.133 119.111 120.400 -0.261 0.000 2.144 341 D HA -0.170 4.471 4.640 0.002 0.000 0.199 341 D C 1.955 178.236 176.300 -0.033 0.000 0.984 341 D CA 1.645 55.563 54.000 -0.137 0.000 0.834 341 D CB -0.950 39.790 40.800 -0.100 0.000 0.955 341 D HN 0.281 nan 8.370 nan 0.000 0.465 342 V N 0.562 120.467 119.914 -0.015 0.000 2.548 342 V HA -0.167 3.954 4.120 0.002 0.000 0.249 342 V C 2.619 178.853 176.094 0.234 0.000 1.055 342 V CA 1.596 63.948 62.300 0.086 0.000 1.065 342 V CB -0.513 31.346 31.823 0.059 0.000 0.681 342 V HN 0.207 nan 8.190 nan 0.000 0.462 343 S N 0.614 116.410 115.700 0.160 0.000 2.356 343 S HA -0.181 4.290 4.470 0.002 0.000 0.223 343 S C 2.231 176.949 174.600 0.197 0.000 1.032 343 S CA 1.538 59.894 58.200 0.259 0.000 1.005 343 S CB -0.464 62.791 63.200 0.091 0.000 0.867 343 S HN 0.650 nan 8.310 nan 0.000 0.449 344 A N 1.174 124.027 122.820 0.054 0.000 1.873 344 A HA -0.134 4.187 4.320 0.002 0.000 0.215 344 A C 1.808 179.405 177.584 0.021 0.000 1.186 344 A CA 1.977 54.013 52.037 -0.002 0.000 0.616 344 A CB -1.219 17.704 19.000 -0.128 0.000 0.823 344 A HN 0.665 nan 8.150 nan 0.000 0.442 345 H N -0.060 118.982 119.070 -0.047 0.000 2.325 345 H HA -0.204 4.353 4.556 0.002 0.000 0.293 345 H C 2.121 177.451 175.328 0.003 0.000 1.106 345 H CA 2.590 58.613 56.048 -0.041 0.000 1.247 345 H CB -0.120 29.644 29.762 0.004 0.000 1.359 345 H HN 0.440 nan 8.280 nan 0.000 0.488 346 A N -0.195 122.801 122.820 0.293 0.000 1.854 346 A HA -0.085 4.236 4.320 0.002 0.000 0.214 346 A C 2.714 180.385 177.584 0.144 0.000 1.192 346 A CA 1.449 53.667 52.037 0.303 0.000 0.611 346 A CB -0.853 18.276 19.000 0.216 0.000 0.832 346 A HN 0.331 nan 8.150 nan 0.000 0.442 347 V N 0.501 120.473 119.914 0.098 0.000 2.392 347 V HA -0.242 3.879 4.120 0.002 0.000 0.249 347 V C 2.662 178.646 176.094 -0.184 0.000 1.059 347 V CA 2.370 64.652 62.300 -0.029 0.000 1.051 347 V CB -0.779 31.047 31.823 0.005 0.000 0.658 347 V HN 0.559 nan 8.190 nan 0.000 0.455 348 S N -1.770 113.877 115.700 -0.088 0.000 2.453 348 S HA -0.123 4.348 4.470 0.002 0.000 0.231 348 S C 1.823 176.393 174.600 -0.049 0.000 1.005 348 S CA 0.516 58.742 58.200 0.044 0.000 0.949 348 S CB -0.378 62.909 63.200 0.145 0.000 0.774 348 S HN 0.640 nan 8.310 nan 0.000 0.510 349 H N 1.298 120.239 119.070 -0.215 0.000 2.387 349 H HA -0.034 4.523 4.556 0.001 0.000 0.299 349 H C 2.493 177.323 175.328 -0.829 0.000 1.090 349 H CA 1.386 57.211 56.048 -0.371 0.000 1.332 349 H CB -0.731 28.860 29.762 -0.284 0.000 1.386 349 H HN 0.485 nan 8.280 nan 0.000 0.516 350 G N -0.221 107.790 108.800 -1.315 0.000 2.408 350 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 350 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 350 G C 1.702 176.250 174.900 -0.586 0.000 1.150 350 G CA 0.380 44.518 45.100 -1.603 0.000 0.776 350 G HN 0.355 nan 8.290 nan 0.000 0.542 351 F N 2.187 121.835 119.950 -0.502 0.000 2.075 351 F HA -0.085 4.443 4.527 0.002 0.000 0.297 351 F C 2.853 178.510 175.800 -0.237 0.000 1.113 351 F CA 2.151 59.961 58.000 -0.316 0.000 1.218 351 F CB -0.600 38.289 39.000 -0.185 0.000 0.984 351 F HN 0.101 nan 8.300 nan 0.000 0.472 352 T N 0.012 114.464 114.554 -0.171 0.000 2.635 352 T HA -0.300 4.051 4.350 0.002 0.000 0.267 352 T C 1.859 176.433 174.700 -0.209 0.000 1.040 352 T CA 1.840 63.796 62.100 -0.240 0.000 1.156 352 T CB -0.511 68.317 68.868 -0.068 0.000 0.863 352 T HN 0.455 nan 8.240 nan 0.000 0.430 353 E N 0.764 120.877 120.200 -0.144 0.000 2.097 353 E HA -0.199 4.152 4.350 0.002 0.000 0.196 353 E C 1.872 178.426 176.600 -0.076 0.000 1.000 353 E CA 1.186 57.570 56.400 -0.027 0.000 0.804 353 E CB -0.032 29.764 29.700 0.160 0.000 0.740 353 E HN 0.567 nan 8.360 nan 0.000 0.454 354 Q N -0.442 119.248 119.800 -0.183 0.000 2.365 354 Q HA 0.100 4.441 4.340 0.002 0.000 0.203 354 Q C 0.573 176.403 176.000 -0.283 0.000 0.929 354 Q CA -0.183 55.505 55.803 -0.193 0.000 0.948 354 Q CB 0.483 29.091 28.738 -0.217 0.000 1.043 354 Q HN 0.240 nan 8.270 nan 0.000 0.505 355 N N -0.799 117.690 118.700 -0.352 0.000 2.457 355 N HA 0.000 4.741 4.740 0.002 0.000 0.117 355 N C 1.491 176.874 175.510 -0.212 0.000 1.604 355 N CA 0.804 53.636 53.050 -0.363 0.000 1.162 355 N CB -0.411 37.697 38.487 -0.632 0.000 1.047 355 N HN 0.028 nan 8.380 nan 0.000 0.345 356 S N 0.265 115.852 115.700 -0.188 0.000 2.387 356 S HA -0.039 4.432 4.470 0.002 0.000 0.230 356 S C 1.443 176.029 174.600 -0.024 0.000 1.035 356 S CA 1.599 59.775 58.200 -0.039 0.000 1.014 356 S CB -0.789 62.477 63.200 0.110 0.000 0.836 356 S HN 0.823 nan 8.310 nan 0.000 0.466 357 G N 1.221 109.991 108.800 -0.049 0.000 2.198 357 G HA2 -0.232 3.729 3.960 0.002 0.000 0.257 357 G HA3 -0.232 3.729 3.960 0.002 0.000 0.257 357 G C -0.101 174.808 174.900 0.015 0.000 1.042 357 G CA 0.163 45.255 45.100 -0.013 0.000 0.791 357 G HN 0.616 nan 8.290 nan 0.000 0.502 358 L N -0.070 121.164 121.223 0.018 0.000 2.640 358 L HA 0.078 4.419 4.340 0.002 0.000 0.280 358 L C 1.511 178.415 176.870 0.057 0.000 1.229 358 L CA 0.079 54.927 54.840 0.014 0.000 0.919 358 L CB 0.265 42.319 42.059 -0.009 0.000 1.168 358 L HN 0.210 nan 8.230 nan 0.000 0.496 359 I N 3.848 124.437 120.570 0.032 0.000 2.618 359 I HA -0.147 4.024 4.170 0.002 0.000 0.284 359 I C 0.262 176.441 176.117 0.103 0.000 1.146 359 I CA 0.155 61.491 61.300 0.060 0.000 1.425 359 I CB 0.168 38.179 38.000 0.017 0.000 1.383 359 I HN 0.430 nan 8.210 nan 0.000 0.562 360 Y N 6.960 127.259 120.300 -0.002 0.000 2.889 360 Y HA 0.171 4.722 4.550 0.002 0.000 0.367 360 Y C -0.038 175.854 175.900 -0.014 0.000 1.197 360 Y CA 0.021 58.117 58.100 -0.006 0.000 1.993 360 Y CB -0.606 37.848 38.460 -0.009 0.000 2.112 360 Y HN 0.593 nan 8.280 nan 0.000 0.413 361 N N 0.338 118.980 118.700 -0.098 0.000 2.710 361 N HA 0.467 5.208 4.740 0.002 0.000 0.257 361 N C -0.083 175.369 175.510 -0.096 0.000 1.140 361 N CA 0.455 53.445 53.050 -0.101 0.000 0.953 361 N CB 0.877 39.347 38.487 -0.028 0.000 1.664 361 N HN 0.542 nan 8.380 nan 0.000 0.497 362 G N 2.344 111.104 108.800 -0.066 0.000 2.547 362 G HA2 -0.344 3.617 3.960 0.002 0.000 0.271 362 G HA3 -0.344 3.617 3.960 0.002 0.000 0.271 362 G C 0.568 175.356 174.900 -0.188 0.000 1.209 362 G CA 0.608 45.681 45.100 -0.046 0.000 0.959 362 G HN 0.686 nan 8.290 nan 0.000 0.563 363 K N 1.420 121.521 120.400 -0.498 0.000 2.025 363 K HA -0.007 4.314 4.320 0.002 0.000 0.207 363 K C -0.258 176.178 176.600 -0.273 0.000 1.049 363 K CA 1.819 57.603 56.287 -0.838 0.000 0.933 363 K CB -0.651 30.823 32.500 -1.708 0.000 0.714 363 K HN 0.325 nan 8.250 nan 0.000 0.438 364 P HA -0.153 nan 4.420 nan 0.000 0.218 364 P C 1.214 178.473 177.300 -0.070 0.000 1.148 364 P CA 1.592 64.600 63.100 -0.153 0.000 0.822 364 P CB -0.159 31.455 31.700 -0.144 0.000 0.784 365 G N -0.420 108.334 108.800 -0.077 0.000 2.403 365 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 365 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 365 G C 1.807 176.655 174.900 -0.087 0.000 1.154 365 G CA 0.768 45.803 45.100 -0.108 0.000 0.784 365 G HN 0.339 nan 8.290 nan 0.000 0.538 366 G N 0.941 109.754 108.800 0.023 0.000 2.440 366 G HA2 -0.185 3.776 3.960 0.002 0.000 0.218 366 G HA3 -0.185 3.776 3.960 0.002 0.000 0.218 366 G C 1.720 176.667 174.900 0.078 0.000 1.154 366 G CA 1.111 46.290 45.100 0.132 0.000 0.767 366 G HN 0.424 nan 8.290 nan 0.000 0.552 367 L N 0.961 122.222 121.223 0.063 0.000 2.217 367 L HA 0.113 4.454 4.340 0.002 0.000 0.211 367 L C 2.182 179.005 176.870 -0.079 0.000 1.107 367 L CA 1.624 56.341 54.840 -0.204 0.000 0.783 367 L CB -0.574 41.179 42.059 -0.510 0.000 0.919 367 L HN 0.206 nan 8.230 nan 0.000 0.442 368 N N -0.122 118.591 118.700 0.022 0.000 2.120 368 N HA -0.214 4.527 4.740 0.002 0.000 0.188 368 N C 1.665 177.315 175.510 0.233 0.000 1.024 368 N CA 1.399 54.549 53.050 0.168 0.000 0.852 368 N CB 0.038 38.696 38.487 0.284 0.000 1.003 368 N HN 0.383 nan 8.380 nan 0.000 0.424 369 E N 0.689 121.011 120.200 0.202 0.000 2.106 369 E HA -0.063 4.288 4.350 0.002 0.000 0.192 369 E C 1.851 178.526 176.600 0.125 0.000 0.984 369 E CA 0.881 57.404 56.400 0.205 0.000 0.806 369 E CB -0.402 29.369 29.700 0.118 0.000 0.750 369 E HN 0.451 nan 8.360 nan 0.000 0.458 370 A N 0.714 123.589 122.820 0.093 0.000 1.877 370 A HA -0.179 4.142 4.320 0.002 0.000 0.216 370 A C 2.126 179.745 177.584 0.058 0.000 1.186 370 A CA 1.315 53.399 52.037 0.078 0.000 0.620 370 A CB -0.941 18.100 19.000 0.067 0.000 0.822 370 A HN 0.306 nan 8.150 nan 0.000 0.443 371 F N 1.110 121.053 119.950 -0.013 0.000 2.161 371 F HA -0.169 4.359 4.527 0.002 0.000 0.300 371 F C 2.544 178.305 175.800 -0.065 0.000 1.089 371 F CA 1.872 59.893 58.000 0.035 0.000 1.282 371 F CB -0.186 38.926 39.000 0.187 0.000 1.010 371 F HN 0.193 nan 8.300 nan 0.000 0.485 372 S N -0.021 115.581 115.700 -0.163 0.000 2.383 372 S HA -0.174 4.297 4.470 0.002 0.000 0.227 372 S C 1.545 175.922 174.600 -0.371 0.000 1.026 372 S CA 1.323 59.196 58.200 -0.544 0.000 0.981 372 S CB -0.367 61.993 63.200 -1.401 0.000 0.818 372 S HN 0.441 nan 8.310 nan 0.000 0.472 373 D N 1.323 121.659 120.400 -0.107 0.000 2.178 373 D HA -0.017 4.624 4.640 0.002 0.000 0.202 373 D C 1.815 178.019 176.300 -0.160 0.000 0.974 373 D CA 0.900 54.927 54.000 0.044 0.000 0.841 373 D CB -0.249 40.626 40.800 0.126 0.000 0.953 373 D HN 0.404 nan 8.370 nan 0.000 0.478 374 M N 0.445 119.820 119.600 -0.376 0.000 2.117 374 M HA -0.106 4.375 4.480 0.002 0.000 0.262 374 M C 2.304 178.206 176.300 -0.663 0.000 1.065 374 M CA 1.379 56.227 55.300 -0.753 0.000 1.114 374 M CB -0.168 31.757 32.600 -1.125 0.000 1.361 374 M HN -0.036 nan 8.290 nan 0.000 0.408 375 A N 0.555 122.963 122.820 -0.687 0.000 1.930 375 A HA -0.001 4.320 4.320 0.002 0.000 0.217 375 A C 2.366 179.606 177.584 -0.574 0.000 1.175 375 A CA 1.725 53.218 52.037 -0.907 0.000 0.627 375 A CB -1.473 17.182 19.000 -0.576 0.000 0.815 375 A HN 0.542 nan 8.150 nan 0.000 0.443 376 G N -0.326 108.282 108.800 -0.321 0.000 2.442 376 G HA2 -0.216 3.745 3.960 0.002 0.000 0.219 376 G HA3 -0.216 3.745 3.960 0.002 0.000 0.219 376 G C 1.390 176.165 174.900 -0.208 0.000 1.141 376 G CA 1.074 46.054 45.100 -0.199 0.000 0.763 376 G HN 0.482 nan 8.290 nan 0.000 0.554 377 E N 0.875 120.955 120.200 -0.201 0.000 2.072 377 E HA 0.007 4.358 4.350 0.002 0.000 0.190 377 E C 2.955 179.469 176.600 -0.143 0.000 0.982 377 E CA 0.913 57.213 56.400 -0.167 0.000 0.803 377 E CB -0.676 28.962 29.700 -0.102 0.000 0.755 377 E HN 0.343 nan 8.360 nan 0.000 0.453 378 A N 1.835 124.502 122.820 -0.255 0.000 1.883 378 A HA -0.171 4.150 4.320 0.002 0.000 0.217 378 A C 2.460 179.976 177.584 -0.113 0.000 1.186 378 A CA 2.438 54.354 52.037 -0.202 0.000 0.624 378 A CB -0.754 17.710 19.000 -0.893 0.000 0.822 378 A HN 0.274 nan 8.150 nan 0.000 0.444 379 A N -0.503 122.136 122.820 -0.301 0.000 1.940 379 A HA -0.192 4.129 4.320 0.002 0.000 0.219 379 A C 1.930 179.474 177.584 -0.067 0.000 1.176 379 A CA 1.787 53.681 52.037 -0.238 0.000 0.631 379 A CB -0.506 18.330 19.000 -0.272 0.000 0.814 379 A HN 0.675 nan 8.150 nan 0.000 0.446 380 E N -1.564 118.594 120.200 -0.070 0.000 2.047 380 E HA -0.125 4.226 4.350 0.002 0.000 0.191 380 E C 1.763 178.388 176.600 0.042 0.000 0.987 380 E CA 1.128 57.503 56.400 -0.042 0.000 0.799 380 E CB -0.257 29.392 29.700 -0.085 0.000 0.752 380 E HN 0.680 nan 8.360 nan 0.000 0.449 381 F N 0.543 120.478 119.950 -0.025 0.000 2.126 381 F HA -0.280 4.248 4.527 0.001 0.000 0.299 381 F C 2.260 178.152 175.800 0.154 0.000 1.096 381 F CA 1.502 59.533 58.000 0.052 0.000 1.255 381 F CB -0.261 38.793 39.000 0.089 0.000 0.997 381 F HN 0.051 nan 8.300 nan 0.000 0.479 382 Y N 0.234 120.681 120.300 0.244 0.000 2.165 382 Y HA -0.325 4.226 4.550 0.001 0.000 0.286 382 Y C 2.385 178.259 175.900 -0.043 0.000 1.155 382 Y CA 2.378 60.526 58.100 0.081 0.000 1.164 382 Y CB -0.451 37.780 38.460 -0.382 0.000 0.978 382 Y HN 0.283 nan 8.280 nan 0.000 0.513 383 M N 0.548 120.100 119.600 -0.080 0.000 2.216 383 M HA -0.033 4.448 4.480 0.002 0.000 0.264 383 M C 1.765 177.999 176.300 -0.110 0.000 1.080 383 M CA 1.941 57.167 55.300 -0.123 0.000 1.153 383 M CB -0.088 32.522 32.600 0.016 0.000 1.356 383 M HN 0.197 nan 8.290 nan 0.000 0.432 384 K N -1.552 118.785 120.400 -0.106 0.000 2.358 384 K HA 0.402 4.723 4.320 0.002 0.000 0.200 384 K C 0.965 177.433 176.600 -0.219 0.000 1.030 384 K CA 0.598 56.819 56.287 -0.111 0.000 1.097 384 K CB 0.318 32.788 32.500 -0.049 0.000 0.862 384 K HN 0.469 nan 8.250 nan 0.000 0.534 385 G N 1.351 109.912 108.800 -0.398 0.000 2.162 385 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 385 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 385 G C 0.004 174.459 174.900 -0.742 0.000 0.976 385 G CA 0.606 45.277 45.100 -0.715 0.000 0.655 385 G HN 0.795 nan 8.290 nan 0.000 0.533 386 S N -0.529 114.956 115.700 -0.358 0.000 2.643 386 S HA 0.747 5.218 4.470 0.002 0.000 0.270 386 S C -1.075 173.524 174.600 -0.001 0.000 1.166 386 S CA 0.195 58.367 58.200 -0.046 0.000 0.815 386 S CB 2.100 65.280 63.200 -0.032 0.000 1.139 386 S HN 1.443 nan 8.310 nan 0.000 0.472 387 N N -0.151 118.511 118.700 -0.062 0.000 2.494 387 N HA 0.303 5.044 4.740 0.002 0.000 0.270 387 N C -1.214 174.079 175.510 -0.361 0.000 1.285 387 N CA -0.458 52.452 53.050 -0.233 0.000 0.812 387 N CB 1.497 39.777 38.487 -0.344 0.000 1.557 387 N HN 0.692 nan 8.380 nan 0.000 0.487 388 D N -1.058 119.184 120.400 -0.263 0.000 2.349 388 D HA 0.051 4.692 4.640 0.002 0.000 0.214 388 D C -0.219 176.099 176.300 0.030 0.000 1.063 388 D CA -0.242 53.698 54.000 -0.100 0.000 0.847 388 D CB -0.463 40.342 40.800 0.008 0.000 0.933 388 D HN 0.765 nan 8.370 nan 0.000 0.513 389 W N -0.038 121.342 121.300 0.133 0.000 3.520 389 W HA -0.229 4.431 4.660 0.001 0.000 0.305 389 W C -0.636 175.915 176.519 0.055 0.000 1.150 389 W CA -0.283 57.144 57.345 0.138 0.000 0.656 389 W CB -2.201 27.372 29.460 0.189 0.000 2.198 389 W HN 0.034 nan 8.180 nan 0.000 1.417 390 L N 0.457 121.762 121.223 0.137 0.000 2.307 390 L HA 0.560 4.901 4.340 0.002 0.000 0.284 390 L C 0.633 177.469 176.870 -0.057 0.000 1.023 390 L CA -1.329 53.497 54.840 -0.024 0.000 0.810 390 L CB 1.037 43.059 42.059 -0.062 0.000 1.231 390 L HN -0.319 nan 8.230 nan 0.000 0.423 391 V N 2.713 122.561 119.914 -0.111 0.000 2.427 391 V HA 0.260 4.381 4.120 0.002 0.000 0.268 391 V C 1.140 177.180 176.094 -0.089 0.000 1.046 391 V CA 0.489 62.745 62.300 -0.073 0.000 0.970 391 V CB 0.504 32.300 31.823 -0.046 0.000 1.001 391 V HN 1.097 nan 8.190 nan 0.000 0.476 392 G N 4.200 112.979 108.800 -0.034 0.000 2.221 392 G HA2 -0.327 3.634 3.960 0.002 0.000 0.265 392 G HA3 -0.327 3.634 3.960 0.002 0.000 0.265 392 G C 1.061 176.028 174.900 0.111 0.000 1.041 392 G CA 0.701 45.821 45.100 0.033 0.000 0.807 392 G HN 0.829 nan 8.290 nan 0.000 0.502 393 K N -0.150 120.285 120.400 0.059 0.000 2.044 393 K HA -0.184 4.138 4.320 0.002 0.000 0.210 393 K C 1.787 178.517 176.600 0.217 0.000 1.049 393 K CA 1.825 58.186 56.287 0.124 0.000 0.927 393 K CB -0.195 32.350 32.500 0.075 0.000 0.713 393 K HN 0.316 nan 8.250 nan 0.000 0.443 394 D N 0.553 121.051 120.400 0.162 0.000 2.311 394 D HA -0.137 4.504 4.640 0.002 0.000 0.212 394 D C 1.537 177.985 176.300 0.247 0.000 0.972 394 D CA 1.223 55.325 54.000 0.170 0.000 0.887 394 D CB -0.004 40.870 40.800 0.124 0.000 0.915 394 D HN 0.549 nan 8.370 nan 0.000 0.497 395 I N -4.159 116.616 120.570 0.341 0.000 4.154 395 I HA 0.238 4.409 4.170 0.002 0.000 0.334 395 I C 0.043 176.553 176.117 0.655 0.000 1.371 395 I CA -0.697 60.894 61.300 0.485 0.000 1.110 395 I CB -0.253 37.938 38.000 0.318 0.000 1.085 395 I HN -0.291 nan 8.210 nan 0.000 0.398 396 F N 4.035 124.221 119.950 0.394 0.000 2.404 396 F HA 0.479 5.006 4.527 0.000 0.000 0.358 396 F C 0.704 176.591 175.800 0.144 0.000 1.120 396 F CA -0.658 57.489 58.000 0.244 0.000 1.144 396 F CB 0.526 39.632 39.000 0.176 0.000 1.133 396 F HN -0.108 nan 8.300 nan 0.000 0.495 397 K N 5.257 125.336 120.400 -0.534 0.000 2.448 397 K HA 0.426 4.747 4.320 0.002 0.000 0.278 397 K C 0.664 177.033 176.600 -0.385 0.000 1.009 397 K CA 0.672 56.669 56.287 -0.482 0.000 0.995 397 K CB 0.164 32.244 32.500 -0.699 0.000 0.917 397 K HN 1.022 nan 8.250 nan 0.000 0.481 398 G N 2.666 111.427 108.800 -0.066 0.000 2.568 398 G HA2 -0.283 3.678 3.960 0.002 0.000 0.222 398 G HA3 -0.283 3.678 3.960 0.002 0.000 0.222 398 G C -0.702 174.280 174.900 0.136 0.000 1.321 398 G CA -0.363 44.737 45.100 0.001 0.000 0.893 398 G HN 0.722 nan 8.290 nan 0.000 0.569 399 N N 1.150 119.943 118.700 0.156 0.000 2.444 399 N HA 0.632 5.373 4.740 0.002 0.000 0.271 399 N C 0.629 176.341 175.510 0.338 0.000 1.069 399 N CA 2.074 55.251 53.050 0.211 0.000 0.965 399 N CB 1.017 39.592 38.487 0.146 0.000 1.092 399 N HN 2.241 nan 8.380 nan 0.000 0.476 400 G N 1.292 110.305 108.800 0.354 0.000 2.306 400 G HA2 0.475 4.436 3.960 0.002 0.000 0.262 400 G HA3 0.475 4.436 3.960 0.002 0.000 0.262 400 G C -1.553 173.436 174.900 0.148 0.000 1.263 400 G CA -0.257 45.057 45.100 0.356 0.000 1.088 400 G HN 1.085 nan 8.290 nan 0.000 0.489 401 A N -2.184 120.359 122.820 -0.462 0.000 2.586 401 A HA 0.835 5.156 4.320 0.002 0.000 0.290 401 A C 0.657 177.430 177.584 -1.350 0.000 1.086 401 A CA 0.533 52.043 52.037 -0.880 0.000 0.665 401 A CB 0.930 19.599 19.000 -0.551 0.000 1.279 401 A HN 2.195 nan 8.150 nan 0.000 0.423 402 L N -0.073 120.628 121.223 -0.871 0.000 2.083 402 L HA 0.176 4.517 4.340 0.002 0.000 0.209 402 L C 0.938 177.618 176.870 -0.315 0.000 1.083 402 L CA 2.028 56.598 54.840 -0.449 0.000 0.752 402 L CB -0.362 41.678 42.059 -0.032 0.000 0.899 402 L HN 0.670 nan 8.230 nan 0.000 0.433 403 R N -2.730 117.520 120.500 -0.417 0.000 2.774 403 R HA 0.349 4.690 4.340 0.002 0.000 0.272 403 R C -1.691 174.313 176.300 -0.494 0.000 1.000 403 R CA -0.665 55.281 56.100 -0.257 0.000 0.906 403 R CB 1.506 31.795 30.300 -0.018 0.000 1.227 403 R HN -0.137 nan 8.270 nan 0.000 0.468 404 Y N 1.633 121.949 120.300 0.027 0.000 2.749 404 Y HA 0.249 4.801 4.550 0.003 0.000 0.343 404 Y C 1.049 176.959 175.900 0.017 0.000 1.015 404 Y CA -0.448 57.666 58.100 0.023 0.000 1.270 404 Y CB 1.250 39.702 38.460 -0.013 0.000 1.097 404 Y HN 0.458 nan 8.280 nan 0.000 0.571 405 M N 0.543 120.244 119.600 0.169 0.000 2.296 405 M HA -0.179 4.302 4.480 0.002 0.000 0.265 405 M C 1.723 177.952 176.300 -0.119 0.000 1.064 405 M CA 1.288 56.665 55.300 0.129 0.000 1.109 405 M CB -0.084 32.707 32.600 0.318 0.000 1.396 405 M HN 0.606 nan 8.290 nan 0.000 0.430 406 N N 0.133 118.672 118.700 -0.268 0.000 2.459 406 N HA -0.128 4.613 4.740 0.002 0.000 0.181 406 N C 0.068 175.246 175.510 -0.553 0.000 1.046 406 N CA 1.069 53.557 53.050 -0.937 0.000 0.904 406 N CB -0.307 37.679 38.487 -0.834 0.000 0.964 406 N HN 0.317 nan 8.380 nan 0.000 0.444 407 N N -0.623 117.952 118.700 -0.208 0.000 2.884 407 N HA 0.259 5.000 4.740 0.002 0.000 0.211 407 N C -2.535 172.960 175.510 -0.026 0.000 1.442 407 N CA -1.054 51.915 53.050 -0.134 0.000 0.757 407 N CB 1.011 39.410 38.487 -0.147 0.000 1.461 407 N HN -0.260 nan 8.380 nan 0.000 0.557 408 P HA -0.160 nan 4.420 nan 0.000 0.216 408 P C 1.267 178.611 177.300 0.074 0.000 1.153 408 P CA 1.773 64.922 63.100 0.082 0.000 0.858 408 P CB 0.035 31.770 31.700 0.058 0.000 0.789 409 T N -3.398 111.164 114.554 0.014 0.000 3.025 409 T HA -0.192 4.159 4.350 0.002 0.000 0.270 409 T C 1.853 176.529 174.700 -0.040 0.000 1.126 409 T CA 0.816 62.914 62.100 -0.004 0.000 1.105 409 T CB -0.969 67.887 68.868 -0.020 0.000 0.884 409 T HN 0.175 nan 8.240 nan 0.000 0.522 410 Q N 1.551 121.295 119.800 -0.093 0.000 2.364 410 Q HA -0.149 4.192 4.340 0.002 0.000 0.209 410 Q C 1.355 177.238 176.000 -0.194 0.000 0.977 410 Q CA 1.503 57.154 55.803 -0.254 0.000 0.885 410 Q CB -0.140 28.253 28.738 -0.575 0.000 0.941 410 Q HN 0.829 nan 8.270 nan 0.000 0.464 411 D N -2.379 118.044 120.400 0.037 0.000 2.339 411 D HA 0.069 4.710 4.640 0.002 0.000 0.217 411 D C 1.104 177.439 176.300 0.058 0.000 1.050 411 D CA 0.793 54.883 54.000 0.149 0.000 0.856 411 D CB 0.165 41.135 40.800 0.282 0.000 0.922 411 D HN 0.303 nan 8.370 nan 0.000 0.518 412 G N 0.679 109.477 108.800 -0.003 0.000 2.225 412 G HA2 -0.359 3.602 3.960 0.002 0.000 0.254 412 G HA3 -0.359 3.602 3.960 0.002 0.000 0.254 412 G C 1.328 176.175 174.900 -0.088 0.000 0.988 412 G CA 0.333 45.412 45.100 -0.035 0.000 0.625 412 G HN 0.471 nan 8.290 nan 0.000 0.527 413 R N -0.613 119.808 120.500 -0.132 0.000 2.702 413 R HA 0.248 4.589 4.340 0.002 0.000 0.223 413 R C 0.747 176.897 176.300 -0.251 0.000 0.953 413 R CA 0.422 56.317 56.100 -0.342 0.000 1.068 413 R CB 0.328 30.133 30.300 -0.826 0.000 1.600 413 R HN 0.239 nan 8.270 nan 0.000 0.602 414 S N 2.081 117.780 115.700 -0.003 0.000 2.585 414 S HA 0.316 4.787 4.470 0.002 0.000 0.273 414 S C 0.425 175.094 174.600 0.116 0.000 1.339 414 S CA -0.493 57.815 58.200 0.181 0.000 1.028 414 S CB 0.656 64.013 63.200 0.263 0.000 0.906 414 S HN 0.224 nan 8.310 nan 0.000 0.528 415 I N -0.597 120.061 120.570 0.148 0.000 2.924 415 I HA 0.649 4.820 4.170 0.002 0.000 0.316 415 I C -0.234 175.927 176.117 0.073 0.000 1.014 415 I CA -0.884 60.484 61.300 0.114 0.000 1.106 415 I CB 1.431 39.529 38.000 0.163 0.000 1.311 415 I HN 0.548 nan 8.210 nan 0.000 0.502 416 D N 0.095 120.521 120.400 0.043 0.000 2.636 416 D HA 0.216 4.857 4.640 0.002 0.000 0.270 416 D C -0.587 175.707 176.300 -0.011 0.000 1.430 416 D CA -0.225 53.773 54.000 -0.004 0.000 0.796 416 D CB -0.083 40.703 40.800 -0.024 0.000 1.117 416 D HN 0.583 nan 8.370 nan 0.000 0.480 417 N N 0.926 119.648 118.700 0.037 0.000 2.369 417 N HA 0.040 4.781 4.740 0.002 0.000 0.287 417 N C 0.292 175.889 175.510 0.146 0.000 1.067 417 N CA -0.206 52.876 53.050 0.053 0.000 0.888 417 N CB 2.293 40.808 38.487 0.047 0.000 1.616 417 N HN 0.002 nan 8.380 nan 0.000 0.482 418 Q N 1.308 121.213 119.800 0.175 0.000 2.152 418 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 418 Q C 1.403 177.578 176.000 0.292 0.000 0.985 418 Q CA 2.550 58.563 55.803 0.350 0.000 0.863 418 Q CB 0.083 29.023 28.738 0.336 0.000 0.904 418 Q HN 0.719 nan 8.270 nan 0.000 0.422 419 S N -0.856 114.956 115.700 0.187 0.000 2.469 419 S HA -0.104 4.367 4.470 0.002 0.000 0.238 419 S C 0.915 175.618 174.600 0.172 0.000 0.998 419 S CA 1.269 59.561 58.200 0.154 0.000 0.957 419 S CB -0.277 62.983 63.200 0.099 0.000 0.764 419 S HN 0.474 nan 8.310 nan 0.000 0.514 420 N N -0.231 118.590 118.700 0.202 0.000 2.270 420 N HA 0.200 4.941 4.740 0.002 0.000 0.198 420 N C -0.363 175.311 175.510 0.274 0.000 1.117 420 N CA -0.291 52.879 53.050 0.201 0.000 0.845 420 N CB 0.117 38.699 38.487 0.158 0.000 0.980 420 N HN 0.494 nan 8.380 nan 0.000 0.486 421 Y N 1.941 122.348 120.300 0.178 0.000 2.336 421 Y HA 0.189 4.740 4.550 0.002 0.000 0.331 421 Y C -0.501 175.482 175.900 0.138 0.000 1.211 421 Y CA -0.746 57.427 58.100 0.121 0.000 1.346 421 Y CB 0.220 38.730 38.460 0.083 0.000 1.271 421 Y HN 0.046 nan 8.280 nan 0.000 0.538 422 Y N 0.449 120.246 120.300 -0.837 0.000 2.581 422 Y HA 0.653 5.203 4.550 0.001 0.000 0.345 422 Y C -0.681 174.560 175.900 -1.100 0.000 1.036 422 Y CA -1.683 55.984 58.100 -0.722 0.000 1.042 422 Y CB 0.569 38.848 38.460 -0.302 0.000 1.289 422 Y HN 0.472 nan 8.280 nan 0.000 0.471 423 S N 1.366 116.791 115.700 -0.457 0.000 2.525 423 S HA 0.406 4.877 4.470 0.002 0.000 0.285 423 S C 1.049 175.585 174.600 -0.106 0.000 1.283 423 S CA 0.802 58.855 58.200 -0.246 0.000 1.072 423 S CB 0.243 63.426 63.200 -0.029 0.000 0.867 423 S HN 1.670 nan 8.310 nan 0.000 0.492 424 G N 2.753 111.467 108.800 -0.143 0.000 2.238 424 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 424 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 424 G C 0.143 174.966 174.900 -0.129 0.000 0.996 424 G CA -0.060 45.023 45.100 -0.028 0.000 0.632 424 G HN 0.658 nan 8.290 nan 0.000 0.503 425 M N 2.670 121.908 119.600 -0.602 0.000 2.269 425 M HA 0.246 4.727 4.480 0.002 0.000 0.350 425 M C 0.374 176.619 176.300 -0.092 0.000 1.429 425 M CA 0.032 55.034 55.300 -0.497 0.000 1.063 425 M CB 0.308 32.420 32.600 -0.813 0.000 1.841 425 M HN 0.324 nan 8.290 nan 0.000 0.455 426 D N 3.651 124.086 120.400 0.058 0.000 2.443 426 D HA -0.024 4.617 4.640 0.002 0.000 0.239 426 D C 1.253 177.509 176.300 -0.073 0.000 1.136 426 D CA -0.000 53.994 54.000 -0.010 0.000 0.879 426 D CB 1.112 41.891 40.800 -0.035 0.000 1.195 426 D HN 0.654 nan 8.370 nan 0.000 0.443 427 V N 2.409 122.200 119.914 -0.205 0.000 2.568 427 V HA -0.236 3.885 4.120 0.002 0.000 0.253 427 V C 1.523 177.457 176.094 -0.268 0.000 1.072 427 V CA 1.530 63.666 62.300 -0.273 0.000 1.084 427 V CB -1.171 30.306 31.823 -0.578 0.000 0.676 427 V HN 0.557 nan 8.190 nan 0.000 0.469 428 H N -1.604 117.346 119.070 -0.200 0.000 2.556 428 H HA 0.171 4.729 4.556 0.002 0.000 0.268 428 H C 1.396 176.572 175.328 -0.253 0.000 0.996 428 H CA 1.475 57.387 56.048 -0.228 0.000 1.157 428 H CB -0.065 29.503 29.762 -0.323 0.000 1.355 428 H HN 0.577 nan 8.280 nan 0.000 0.597 429 Y N -1.369 119.030 120.300 0.166 0.000 2.589 429 Y HA 0.061 4.612 4.550 0.002 0.000 0.271 429 Y C 2.378 178.361 175.900 0.139 0.000 1.107 429 Y CA 0.308 58.492 58.100 0.140 0.000 1.273 429 Y CB -0.042 38.489 38.460 0.118 0.000 1.266 429 Y HN 0.154 nan 8.280 nan 0.000 0.504 430 S N -0.315 115.561 115.700 0.293 0.000 2.461 430 S HA -0.134 4.337 4.470 0.002 0.000 0.228 430 S C 1.975 176.683 174.600 0.180 0.000 1.005 430 S CA 0.808 59.216 58.200 0.346 0.000 0.942 430 S CB -0.899 62.624 63.200 0.538 0.000 0.776 430 S HN 0.407 nan 8.310 nan 0.000 0.514 431 S N 1.716 117.490 115.700 0.124 0.000 2.462 431 S HA -0.032 4.439 4.470 0.002 0.000 0.243 431 S C 1.892 176.510 174.600 0.031 0.000 1.003 431 S CA 0.957 59.191 58.200 0.057 0.000 0.970 431 S CB -1.373 61.882 63.200 0.091 0.000 0.762 431 S HN 0.672 nan 8.310 nan 0.000 0.510 432 G N 0.947 109.784 108.800 0.062 0.000 2.471 432 G HA2 -0.029 3.932 3.960 0.002 0.000 0.219 432 G HA3 -0.029 3.932 3.960 0.002 0.000 0.219 432 G C 1.286 176.162 174.900 -0.040 0.000 1.125 432 G CA 0.751 45.881 45.100 0.050 0.000 0.775 432 G HN 0.500 nan 8.290 nan 0.000 0.548 433 V N -0.463 119.356 119.914 -0.159 0.000 2.283 433 V HA -0.113 4.008 4.120 0.002 0.000 0.243 433 V C 2.257 178.163 176.094 -0.313 0.000 1.039 433 V CA 1.280 63.403 62.300 -0.295 0.000 1.016 433 V CB -0.647 30.814 31.823 -0.602 0.000 0.650 433 V HN 0.380 nan 8.190 nan 0.000 0.449 434 Y N 0.784 120.826 120.300 -0.429 0.000 2.373 434 Y HA -0.105 4.446 4.550 0.002 0.000 0.293 434 Y C 2.530 178.401 175.900 -0.049 0.000 1.129 434 Y CA 1.292 59.241 58.100 -0.252 0.000 1.226 434 Y CB -0.310 37.972 38.460 -0.296 0.000 1.000 434 Y HN 0.289 nan 8.280 nan 0.000 0.549 435 N N 0.200 118.951 118.700 0.085 0.000 2.069 435 N HA -0.183 4.558 4.740 0.002 0.000 0.191 435 N C 1.858 177.444 175.510 0.128 0.000 1.031 435 N CA 1.354 54.486 53.050 0.136 0.000 0.852 435 N CB -0.285 38.270 38.487 0.114 0.000 1.018 435 N HN 0.109 nan 8.380 nan 0.000 0.423 436 K N 1.141 121.550 120.400 0.014 0.000 2.057 436 K HA 0.135 4.456 4.320 0.002 0.000 0.206 436 K C 1.746 178.326 176.600 -0.033 0.000 1.050 436 K CA 1.212 57.481 56.287 -0.031 0.000 0.935 436 K CB -0.752 31.700 32.500 -0.081 0.000 0.715 436 K HN 0.105 nan 8.250 nan 0.000 0.439 437 A N 0.092 122.845 122.820 -0.113 0.000 1.917 437 A HA -0.184 4.137 4.320 0.002 0.000 0.219 437 A C 2.235 179.764 177.584 -0.093 0.000 1.182 437 A CA 1.817 53.742 52.037 -0.188 0.000 0.633 437 A CB -0.987 17.757 19.000 -0.427 0.000 0.819 437 A HN 0.474 nan 8.150 nan 0.000 0.448 438 F N -0.984 118.904 119.950 -0.103 0.000 2.146 438 F HA -0.167 4.360 4.527 0.001 0.000 0.298 438 F C 2.134 177.852 175.800 -0.137 0.000 1.096 438 F CA 1.796 59.772 58.000 -0.041 0.000 1.275 438 F CB -0.576 38.492 39.000 0.114 0.000 1.008 438 F HN 0.398 nan 8.300 nan 0.000 0.480 439 Y N 1.328 121.462 120.300 -0.276 0.000 2.165 439 Y HA -0.284 4.267 4.550 0.003 0.000 0.286 439 Y C 2.230 177.753 175.900 -0.629 0.000 1.155 439 Y CA 2.160 59.790 58.100 -0.784 0.000 1.164 439 Y CB -0.799 37.195 38.460 -0.777 0.000 0.978 439 Y HN 0.042 nan 8.280 nan 0.000 0.513 440 N N 0.478 118.959 118.700 -0.365 0.000 2.120 440 N HA -0.180 4.561 4.740 0.002 0.000 0.188 440 N C 1.792 176.989 175.510 -0.522 0.000 1.024 440 N CA 1.489 54.308 53.050 -0.385 0.000 0.852 440 N CB -0.721 37.630 38.487 -0.226 0.000 1.003 440 N HN 0.413 nan 8.380 nan 0.000 0.424 441 L N 1.102 121.986 121.223 -0.564 0.000 2.005 441 L HA 0.038 4.379 4.340 0.002 0.000 0.207 441 L C 2.019 178.456 176.870 -0.722 0.000 1.072 441 L CA 1.628 56.020 54.840 -0.747 0.000 0.744 441 L CB -1.172 40.445 42.059 -0.738 0.000 0.895 441 L HN 0.136 nan 8.230 nan 0.000 0.433 442 A N -1.582 120.830 122.820 -0.680 0.000 2.070 442 A HA -0.166 4.155 4.320 0.002 0.000 0.220 442 A C 1.976 179.387 177.584 -0.288 0.000 1.159 442 A CA 1.893 53.667 52.037 -0.438 0.000 0.656 442 A CB -1.139 17.638 19.000 -0.371 0.000 0.800 442 A HN 0.617 nan 8.150 nan 0.000 0.453 443 T N -3.251 111.023 114.554 -0.467 0.000 3.186 443 T HA 0.229 4.580 4.350 0.002 0.000 0.257 443 T C 0.332 174.881 174.700 -0.252 0.000 1.029 443 T CA 0.257 62.141 62.100 -0.360 0.000 0.916 443 T CB -0.430 68.072 68.868 -0.610 0.000 1.041 443 T HN 0.137 nan 8.240 nan 0.000 0.562 444 T N 4.779 119.187 114.554 -0.245 0.000 2.869 444 T HA 0.373 4.724 4.350 0.002 0.000 0.295 444 T C -2.601 172.139 174.700 0.067 0.000 0.987 444 T CA -1.055 60.960 62.100 -0.141 0.000 1.109 444 T CB 0.939 69.619 68.868 -0.313 0.000 0.932 444 T HN 0.127 nan 8.240 nan 0.000 0.518 445 P HA 0.189 nan 4.420 nan 0.000 0.264 445 P C 1.042 178.444 177.300 0.169 0.000 1.183 445 P CA 0.830 63.982 63.100 0.086 0.000 0.763 445 P CB 0.209 31.940 31.700 0.052 0.000 0.807 446 G N 0.168 109.016 108.800 0.080 0.000 2.195 446 G HA2 -0.197 3.764 3.960 0.002 0.000 0.246 446 G HA3 -0.197 3.764 3.960 0.002 0.000 0.246 446 G C -0.561 174.218 174.900 -0.201 0.000 0.984 446 G CA -0.600 44.475 45.100 -0.041 0.000 0.633 446 G HN 0.406 nan 8.290 nan 0.000 0.525 447 W N 1.222 122.441 121.300 -0.136 0.000 2.799 447 W HA 0.646 5.308 4.660 0.002 0.000 0.349 447 W C 0.010 176.401 176.519 -0.214 0.000 1.100 447 W CA 0.174 57.388 57.345 -0.219 0.000 1.174 447 W CB 1.467 30.762 29.460 -0.274 0.000 1.427 447 W HN 0.349 nan 8.180 nan 0.000 0.547 448 D N -2.227 118.150 120.400 -0.040 0.000 2.664 448 D HA 0.338 4.979 4.640 0.002 0.000 0.292 448 D C 0.463 176.539 176.300 -0.373 0.000 1.214 448 D CA -0.682 53.190 54.000 -0.214 0.000 0.932 448 D CB 0.606 41.246 40.800 -0.267 0.000 1.420 448 D HN 0.172 nan 8.370 nan 0.000 0.471 449 T N -0.718 113.462 114.554 -0.623 0.000 2.699 449 T HA -0.250 4.101 4.350 0.002 0.000 0.268 449 T C 1.568 176.069 174.700 -0.331 0.000 1.036 449 T CA 2.106 63.936 62.100 -0.450 0.000 1.147 449 T CB -0.303 68.272 68.868 -0.488 0.000 0.862 449 T HN 0.558 nan 8.240 nan 0.000 0.446 450 Q N 0.794 120.175 119.800 -0.698 0.000 2.050 450 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 450 Q C 2.277 178.045 176.000 -0.387 0.000 0.980 450 Q CA 1.499 56.945 55.803 -0.595 0.000 0.840 450 Q CB -0.057 28.219 28.738 -0.771 0.000 0.898 450 Q HN 0.431 nan 8.270 nan 0.000 0.424 451 K N -0.331 119.870 120.400 -0.331 0.000 2.057 451 K HA -0.099 4.222 4.320 0.002 0.000 0.206 451 K C 2.041 178.605 176.600 -0.061 0.000 1.050 451 K CA 1.099 57.215 56.287 -0.284 0.000 0.935 451 K CB -0.133 32.078 32.500 -0.482 0.000 0.715 451 K HN 0.280 nan 8.250 nan 0.000 0.439 452 A N 0.615 123.479 122.820 0.073 0.000 1.898 452 A HA -0.161 4.160 4.320 0.002 0.000 0.216 452 A C 1.961 179.762 177.584 0.361 0.000 1.181 452 A CA 1.096 53.216 52.037 0.139 0.000 0.620 452 A CB -0.613 18.211 19.000 -0.294 0.000 0.819 452 A HN 0.371 nan 8.150 nan 0.000 0.442 453 F N 0.635 120.760 119.950 0.292 0.000 2.146 453 F HA -0.087 4.441 4.527 0.002 0.000 0.298 453 F C 1.912 177.786 175.800 0.122 0.000 1.096 453 F CA 1.347 59.514 58.000 0.279 0.000 1.275 453 F CB -0.234 38.871 39.000 0.175 0.000 1.008 453 F HN 0.167 nan 8.300 nan 0.000 0.480 454 I N -0.660 119.900 120.570 -0.016 0.000 2.286 454 I HA -0.295 3.876 4.170 0.002 0.000 0.248 454 I C 2.242 178.306 176.117 -0.088 0.000 1.115 454 I CA 1.091 62.320 61.300 -0.117 0.000 1.392 454 I CB -0.517 37.447 38.000 -0.060 0.000 1.065 454 I HN -0.004 nan 8.210 nan 0.000 0.418 455 V N 0.379 120.304 119.914 0.019 0.000 2.358 455 V HA -0.282 3.839 4.120 0.002 0.000 0.246 455 V C 2.508 178.604 176.094 0.003 0.000 1.047 455 V CA 1.487 63.835 62.300 0.080 0.000 1.035 455 V CB -0.434 31.510 31.823 0.202 0.000 0.658 455 V HN 0.356 nan 8.190 nan 0.000 0.452 456 M N -0.174 119.437 119.600 0.018 0.000 2.086 456 M HA -0.116 4.365 4.480 0.002 0.000 0.261 456 M C 2.482 178.656 176.300 -0.209 0.000 1.067 456 M CA 2.267 57.573 55.300 0.011 0.000 1.116 456 M CB -1.414 31.332 32.600 0.245 0.000 1.348 456 M HN 0.401 nan 8.290 nan 0.000 0.407 457 A N 0.134 122.806 122.820 -0.248 0.000 1.908 457 A HA -0.216 4.105 4.320 0.002 0.000 0.218 457 A C 2.354 179.829 177.584 -0.182 0.000 1.181 457 A CA 2.082 54.021 52.037 -0.163 0.000 0.627 457 A CB -0.812 17.883 19.000 -0.508 0.000 0.818 457 A HN 0.505 nan 8.150 nan 0.000 0.445 458 R N -0.358 120.016 120.500 -0.210 0.000 2.081 458 R HA -0.104 4.237 4.340 0.002 0.000 0.235 458 R C 2.272 178.330 176.300 -0.403 0.000 1.131 458 R CA 1.506 57.472 56.100 -0.223 0.000 0.960 458 R CB -0.456 29.768 30.300 -0.127 0.000 0.856 458 R HN 0.423 nan 8.270 nan 0.000 0.436 459 A N 1.311 123.846 122.820 -0.475 0.000 1.940 459 A HA -0.231 4.090 4.320 0.002 0.000 0.219 459 A C 1.983 178.867 177.584 -1.167 0.000 1.176 459 A CA 1.741 53.356 52.037 -0.703 0.000 0.631 459 A CB -0.817 17.696 19.000 -0.811 0.000 0.814 459 A HN 0.474 nan 8.150 nan 0.000 0.446 460 N N -0.289 117.683 118.700 -1.214 0.000 2.142 460 N HA -0.149 4.592 4.740 0.002 0.000 0.186 460 N C 1.858 177.092 175.510 -0.460 0.000 1.023 460 N CA 1.782 54.313 53.050 -0.865 0.000 0.852 460 N CB -0.270 37.758 38.487 -0.765 0.000 0.998 460 N HN 0.688 nan 8.380 nan 0.000 0.424 461 Q N -0.576 118.971 119.800 -0.422 0.000 2.212 461 Q HA 0.113 4.454 4.340 0.002 0.000 0.199 461 Q C 1.868 177.665 176.000 -0.339 0.000 0.950 461 Q CA 0.592 56.187 55.803 -0.346 0.000 0.863 461 Q CB 0.477 29.069 28.738 -0.243 0.000 0.944 461 Q HN 0.380 nan 8.270 nan 0.000 0.465 462 L N -1.801 119.127 121.223 -0.493 0.000 2.362 462 L HA 0.068 4.409 4.340 0.002 0.000 0.204 462 L C 1.266 177.847 176.870 -0.482 0.000 1.060 462 L CA 0.635 55.085 54.840 -0.650 0.000 0.827 462 L CB 0.150 41.493 42.059 -1.194 0.000 1.027 462 L HN 0.185 nan 8.230 nan 0.000 0.474 463 Y N -2.382 117.860 120.300 -0.097 0.000 2.589 463 Y HA 0.161 4.712 4.550 0.002 0.000 0.271 463 Y C 0.784 176.785 175.900 0.168 0.000 1.107 463 Y CA -1.467 56.641 58.100 0.014 0.000 1.273 463 Y CB -0.151 38.319 38.460 0.016 0.000 1.266 463 Y HN -0.031 nan 8.280 nan 0.000 0.504 464 W N 2.231 123.572 121.300 0.067 0.000 2.150 464 W HA 0.448 5.109 4.660 0.002 0.000 0.341 464 W C 0.664 177.166 176.519 -0.029 0.000 1.276 464 W CA -0.877 56.470 57.345 0.004 0.000 1.238 464 W CB 0.483 29.906 29.460 -0.061 0.000 1.128 464 W HN -0.090 nan 8.180 nan 0.000 0.581 465 S N -0.367 115.445 115.700 0.186 0.000 2.697 465 S HA 0.722 5.193 4.470 0.002 0.000 0.289 465 S C 0.494 175.111 174.600 0.028 0.000 1.149 465 S CA -0.333 57.915 58.200 0.080 0.000 0.850 465 S CB 1.594 64.830 63.200 0.061 0.000 1.151 465 S HN 0.536 nan 8.310 nan 0.000 0.491 466 A N 0.523 123.349 122.820 0.010 0.000 1.940 466 A HA 0.210 4.531 4.320 0.002 0.000 0.219 466 A C 1.739 179.305 177.584 -0.030 0.000 1.176 466 A CA 1.734 53.769 52.037 -0.005 0.000 0.631 466 A CB -1.371 17.631 19.000 0.002 0.000 0.814 466 A HN 1.397 nan 8.150 nan 0.000 0.446 467 G N -1.548 107.231 108.800 -0.036 0.000 3.324 467 G HA2 0.391 4.352 3.960 0.002 0.000 0.251 467 G HA3 0.391 4.352 3.960 0.002 0.000 0.251 467 G C 0.216 175.063 174.900 -0.088 0.000 1.072 467 G CA 0.419 45.483 45.100 -0.060 0.000 0.787 467 G HN 0.333 nan 8.290 nan 0.000 0.537 468 V N 1.084 120.945 119.914 -0.087 0.000 2.843 468 V HA 0.588 4.709 4.120 0.002 0.000 0.305 468 V C 1.075 177.067 176.094 -0.170 0.000 1.065 468 V CA 0.429 62.669 62.300 -0.100 0.000 1.116 468 V CB 1.102 32.883 31.823 -0.069 0.000 0.968 468 V HN 0.223 nan 8.190 nan 0.000 0.487 469 G N 4.518 113.224 108.800 -0.157 0.000 2.557 469 G HA2 0.311 4.272 3.960 0.002 0.000 0.302 469 G HA3 0.311 4.272 3.960 0.002 0.000 0.302 469 G C 0.178 175.028 174.900 -0.083 0.000 1.311 469 G CA -0.305 44.654 45.100 -0.235 0.000 1.030 469 G HN 0.814 nan 8.290 nan 0.000 0.509 470 W N -0.511 120.702 121.300 -0.144 0.000 2.355 470 W HA 0.016 4.677 4.660 0.002 0.000 0.309 470 W C 2.028 178.600 176.519 0.089 0.000 1.206 470 W CA 1.010 58.347 57.345 -0.013 0.000 1.284 470 W CB -0.728 28.801 29.460 0.115 0.000 1.145 470 W HN 0.435 nan 8.180 nan 0.000 0.502 471 D N 0.053 120.608 120.400 0.258 0.000 2.092 471 D HA -0.145 4.496 4.640 0.002 0.000 0.193 471 D C 2.394 178.779 176.300 0.142 0.000 0.994 471 D CA 1.435 55.537 54.000 0.170 0.000 0.828 471 D CB -0.761 40.098 40.800 0.099 0.000 0.963 471 D HN 0.099 nan 8.370 nan 0.000 0.450 472 L N 0.466 121.747 121.223 0.097 0.000 2.217 472 L HA -0.050 4.291 4.340 0.002 0.000 0.211 472 L C 2.470 179.420 176.870 0.134 0.000 1.107 472 L CA 0.681 55.575 54.840 0.089 0.000 0.783 472 L CB -0.398 41.690 42.059 0.049 0.000 0.919 472 L HN -0.030 nan 8.230 nan 0.000 0.442 473 A N 0.635 123.505 122.820 0.083 0.000 1.940 473 A HA -0.146 4.175 4.320 0.002 0.000 0.219 473 A C 2.386 180.220 177.584 0.417 0.000 1.176 473 A CA 1.786 53.841 52.037 0.030 0.000 0.631 473 A CB -1.091 17.582 19.000 -0.546 0.000 0.814 473 A HN 0.435 nan 8.150 nan 0.000 0.446 474 G N -0.371 108.654 108.800 0.376 0.000 2.443 474 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 474 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 474 G C 1.323 176.370 174.900 0.245 0.000 1.131 474 G CA 1.014 46.328 45.100 0.357 0.000 0.775 474 G HN 0.534 nan 8.290 nan 0.000 0.547 475 N N 1.000 119.814 118.700 0.190 0.000 2.223 475 N HA -0.058 4.683 4.740 0.002 0.000 0.185 475 N C 2.285 177.850 175.510 0.093 0.000 1.016 475 N CA 1.269 54.384 53.050 0.107 0.000 0.863 475 N CB -0.524 38.005 38.487 0.071 0.000 0.983 475 N HN 0.300 nan 8.380 nan 0.000 0.429 476 G N 0.113 109.047 108.800 0.224 0.000 2.394 476 G HA2 -0.138 3.823 3.960 0.002 0.000 0.214 476 G HA3 -0.138 3.823 3.960 0.002 0.000 0.214 476 G C 1.627 176.680 174.900 0.254 0.000 1.176 476 G CA 0.684 45.926 45.100 0.238 0.000 0.786 476 G HN 0.175 nan 8.290 nan 0.000 0.533 477 V N 1.326 121.449 119.914 0.348 0.000 2.287 477 V HA -0.265 3.856 4.120 0.002 0.000 0.248 477 V C 2.911 179.119 176.094 0.191 0.000 1.053 477 V CA 2.164 64.628 62.300 0.274 0.000 1.027 477 V CB -0.518 31.520 31.823 0.359 0.000 0.646 477 V HN 0.358 nan 8.190 nan 0.000 0.447 478 M N -0.333 119.357 119.600 0.150 0.000 2.108 478 M HA -0.205 4.276 4.480 0.002 0.000 0.261 478 M C 1.966 178.314 176.300 0.080 0.000 1.066 478 M CA 1.886 57.248 55.300 0.104 0.000 1.107 478 M CB -0.634 32.007 32.600 0.068 0.000 1.356 478 M HN 0.324 nan 8.290 nan 0.000 0.406 479 D N 0.359 120.761 120.400 0.004 0.000 2.178 479 D HA -0.035 4.606 4.640 0.002 0.000 0.202 479 D C 1.973 178.335 176.300 0.103 0.000 0.974 479 D CA 1.355 55.306 54.000 -0.080 0.000 0.841 479 D CB -0.105 40.402 40.800 -0.489 0.000 0.953 479 D HN 0.324 nan 8.370 nan 0.000 0.478 480 A N 1.090 124.050 122.820 0.234 0.000 1.873 480 A HA -0.017 4.304 4.320 0.002 0.000 0.215 480 A C 2.324 180.046 177.584 0.230 0.000 1.186 480 A CA 2.034 54.240 52.037 0.282 0.000 0.616 480 A CB -0.733 18.394 19.000 0.212 0.000 0.823 480 A HN 0.216 nan 8.150 nan 0.000 0.442 481 A N -0.883 122.092 122.820 0.258 0.000 1.883 481 A HA -0.265 4.056 4.320 0.002 0.000 0.217 481 A C 2.441 180.180 177.584 0.258 0.000 1.186 481 A CA 1.868 54.129 52.037 0.373 0.000 0.624 481 A CB -1.532 17.715 19.000 0.413 0.000 0.822 481 A HN 0.852 nan 8.150 nan 0.000 0.444 482 c N -0.194 118.505 118.600 0.164 0.000 2.413 482 c HA -0.164 4.407 4.570 0.002 0.000 0.276 482 c C 2.293 176.413 174.090 0.049 0.000 1.236 482 c CA 1.637 58.017 56.329 0.086 0.000 1.735 482 c CB -1.501 41.044 42.510 0.058 0.000 2.031 482 c HN 0.661 nan 8.230 nan 0.000 0.474 483 D N 0.531 120.978 120.400 0.080 0.000 2.158 483 D HA -0.123 4.518 4.640 0.002 0.000 0.197 483 D C 1.708 178.003 176.300 -0.008 0.000 0.995 483 D CA 1.421 55.455 54.000 0.056 0.000 0.846 483 D CB -0.440 40.424 40.800 0.107 0.000 0.941 483 D HN 0.546 nan 8.370 nan 0.000 0.456 484 L N -0.403 120.811 121.223 -0.016 0.000 2.611 484 L HA 0.130 4.471 4.340 0.002 0.000 0.229 484 L C 0.483 177.062 176.870 -0.485 0.000 1.137 484 L CA -0.109 54.626 54.840 -0.175 0.000 0.901 484 L CB -0.217 41.833 42.059 -0.015 0.000 1.098 484 L HN -0.048 nan 8.230 nan 0.000 0.456 485 N N -1.580 116.944 118.700 -0.295 0.000 2.925 485 N HA -0.230 4.511 4.740 0.002 0.000 0.244 485 N C -0.441 174.863 175.510 -0.343 0.000 1.000 485 N CA 0.658 53.526 53.050 -0.303 0.000 0.895 485 N CB -1.227 37.060 38.487 -0.332 0.000 1.119 485 N HN 0.265 nan 8.380 nan 0.000 0.569 486 Y N 0.677 120.932 120.300 -0.075 0.000 2.326 486 Y HA 0.377 4.929 4.550 0.002 0.000 0.324 486 Y C 0.945 176.877 175.900 0.053 0.000 1.291 486 Y CA -0.768 57.275 58.100 -0.095 0.000 1.348 486 Y CB 0.424 38.775 38.460 -0.182 0.000 1.294 486 Y HN 0.013 nan 8.280 nan 0.000 0.525 487 D N 2.127 122.711 120.400 0.307 0.000 2.339 487 D HA 0.157 4.798 4.640 0.002 0.000 0.256 487 D C -1.998 174.471 176.300 0.282 0.000 1.214 487 D CA -2.098 52.047 54.000 0.242 0.000 0.877 487 D CB 1.334 42.256 40.800 0.203 0.000 1.111 487 D HN 0.212 nan 8.370 nan 0.000 0.478 488 P HA 0.006 nan 4.420 nan 0.000 0.230 488 P C 0.633 177.984 177.300 0.084 0.000 1.158 488 P CA 0.705 63.892 63.100 0.146 0.000 0.769 488 P CB 0.230 31.990 31.700 0.100 0.000 0.807 489 N N -0.565 118.181 118.700 0.077 0.000 2.309 489 N HA -0.126 4.615 4.740 0.002 0.000 0.182 489 N C 1.051 176.558 175.510 -0.005 0.000 1.018 489 N CA 0.607 53.676 53.050 0.032 0.000 0.876 489 N CB -0.241 38.266 38.487 0.034 0.000 0.972 489 N HN 0.105 nan 8.380 nan 0.000 0.434 490 D N 0.201 120.609 120.400 0.014 0.000 2.144 490 D HA -0.080 4.561 4.640 0.002 0.000 0.200 490 D C 2.045 178.175 176.300 -0.283 0.000 0.978 490 D CA 0.606 54.529 54.000 -0.128 0.000 0.833 490 D CB -0.266 40.489 40.800 -0.075 0.000 0.961 490 D HN 0.044 nan 8.370 nan 0.000 0.470 491 V N 1.142 120.930 119.914 -0.210 0.000 2.237 491 V HA -0.244 3.877 4.120 0.002 0.000 0.245 491 V C 2.491 178.504 176.094 -0.134 0.000 1.046 491 V CA 1.592 63.771 62.300 -0.202 0.000 1.007 491 V CB -0.500 31.285 31.823 -0.064 0.000 0.638 491 V HN 0.137 nan 8.190 nan 0.000 0.445 492 K N 0.184 120.543 120.400 -0.068 0.000 2.034 492 K HA -0.291 4.030 4.320 0.002 0.000 0.214 492 K C 2.191 178.742 176.600 -0.081 0.000 1.051 492 K CA 2.052 58.308 56.287 -0.052 0.000 0.931 492 K CB -0.452 32.035 32.500 -0.022 0.000 0.715 492 K HN 0.443 nan 8.250 nan 0.000 0.446 493 A N 0.681 123.445 122.820 -0.094 0.000 1.902 493 A HA -0.113 4.208 4.320 0.002 0.000 0.217 493 A C 2.293 179.793 177.584 -0.139 0.000 1.181 493 A CA 1.940 53.916 52.037 -0.102 0.000 0.623 493 A CB -0.778 18.166 19.000 -0.095 0.000 0.818 493 A HN 0.517 nan 8.150 nan 0.000 0.443 494 A N -0.166 122.537 122.820 -0.196 0.000 1.883 494 A HA -0.075 4.246 4.320 0.002 0.000 0.217 494 A C 2.186 179.647 177.584 -0.205 0.000 1.186 494 A CA 1.585 53.486 52.037 -0.227 0.000 0.624 494 A CB -0.628 18.184 19.000 -0.312 0.000 0.822 494 A HN 0.481 nan 8.150 nan 0.000 0.444 495 L N -0.893 120.210 121.223 -0.200 0.000 2.027 495 L HA -0.170 4.171 4.340 0.002 0.000 0.206 495 L C 3.090 179.871 176.870 -0.148 0.000 1.074 495 L CA 1.078 55.788 54.840 -0.216 0.000 0.745 495 L CB -0.573 41.386 42.059 -0.166 0.000 0.898 495 L HN 0.426 nan 8.230 nan 0.000 0.433 496 A N 0.047 122.805 122.820 -0.102 0.000 1.972 496 A HA -0.143 4.178 4.320 0.002 0.000 0.219 496 A C 2.505 180.049 177.584 -0.067 0.000 1.169 496 A CA 1.576 53.574 52.037 -0.065 0.000 0.635 496 A CB -0.636 18.334 19.000 -0.050 0.000 0.810 496 A HN 0.405 nan 8.150 nan 0.000 0.446 497 A N -0.184 122.584 122.820 -0.087 0.000 2.019 497 A HA 0.039 4.360 4.320 0.002 0.000 0.219 497 A C 1.880 179.418 177.584 -0.077 0.000 1.164 497 A CA 1.801 53.790 52.037 -0.079 0.000 0.644 497 A CB -0.793 18.152 19.000 -0.092 0.000 0.805 497 A HN 1.206 nan 8.150 nan 0.000 0.449 498 V N -4.422 115.429 119.914 -0.104 0.000 3.271 498 V HA 0.585 4.706 4.120 0.002 0.000 0.327 498 V C 1.079 177.136 176.094 -0.062 0.000 1.389 498 V CA 0.479 62.719 62.300 -0.099 0.000 1.156 498 V CB -0.787 30.937 31.823 -0.165 0.000 1.103 498 V HN 1.425 nan 8.190 nan 0.000 0.453 499 G N 0.174 108.951 108.800 -0.039 0.000 2.136 499 G HA2 -0.196 3.765 3.960 0.002 0.000 0.242 499 G HA3 -0.196 3.765 3.960 0.002 0.000 0.242 499 G C -0.021 174.897 174.900 0.030 0.000 0.989 499 G CA 0.086 45.191 45.100 0.008 0.000 0.682 499 G HN 0.912 nan 8.290 nan 0.000 0.522 500 V N 1.420 121.323 119.914 -0.017 0.000 2.394 500 V HA 0.484 4.605 4.120 0.002 0.000 0.282 500 V C 0.356 176.455 176.094 0.007 0.000 1.031 500 V CA -0.878 61.433 62.300 0.017 0.000 0.881 500 V CB 1.772 33.560 31.823 -0.058 0.000 0.982 500 V HN 0.433 nan 8.190 nan 0.000 0.451 501 N N 3.428 122.153 118.700 0.043 0.000 2.476 501 N HA 0.407 5.148 4.740 0.002 0.000 0.257 501 N C -0.956 174.578 175.510 0.041 0.000 0.970 501 N CA -0.072 52.996 53.050 0.029 0.000 0.938 501 N CB 1.566 40.071 38.487 0.029 0.000 1.144 501 N HN 0.651 nan 8.380 nan 0.000 0.500 502 S N 2.746 118.465 115.700 0.031 0.000 2.595 502 S HA 0.616 5.087 4.470 0.002 0.000 0.281 502 S C -1.115 173.503 174.600 0.030 0.000 1.117 502 S CA -0.831 57.396 58.200 0.045 0.000 0.873 502 S CB 1.843 65.084 63.200 0.068 0.000 1.108 502 S HN 0.625 nan 8.310 nan 0.000 0.477 503 N N 0.399 119.118 118.700 0.032 0.000 2.591 503 N HA 0.431 5.172 4.740 0.002 0.000 0.263 503 N C -1.236 174.281 175.510 0.013 0.000 1.308 503 N CA -0.609 52.452 53.050 0.019 0.000 0.837 503 N CB 1.448 39.943 38.487 0.014 0.000 1.548 503 N HN 0.414 nan 8.380 nan 0.000 0.493 504 L N 0.901 122.127 121.223 0.005 0.000 2.492 504 L HA 0.070 4.411 4.340 0.002 0.000 0.280 504 L C 1.094 177.948 176.870 -0.027 0.000 1.240 504 L CA 0.340 55.172 54.840 -0.013 0.000 0.831 504 L CB 0.216 42.270 42.059 -0.007 0.000 1.100 504 L HN 0.427 nan 8.230 nan 0.000 0.505 505 S N 0.852 116.518 115.700 -0.057 0.000 2.558 505 S HA -0.051 4.420 4.470 0.002 0.000 0.288 505 S C 0.273 174.855 174.600 -0.030 0.000 1.318 505 S CA -0.359 57.808 58.200 -0.055 0.000 1.056 505 S CB 0.718 63.864 63.200 -0.090 0.000 0.853 505 S HN 0.634 nan 8.310 nan 0.000 0.505 506 S N 2.021 117.710 115.700 -0.019 0.000 2.558 506 S HA 0.333 4.804 4.470 0.002 0.000 0.293 506 S C 1.492 176.086 174.600 -0.011 0.000 1.292 506 S CA 0.876 59.069 58.200 -0.011 0.000 1.063 506 S CB -0.353 62.843 63.200 -0.006 0.000 0.831 506 S HN 1.307 nan 8.310 nan 0.000 0.499 507 G N 2.913 111.708 108.800 -0.007 0.000 2.225 507 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 507 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 507 G C 0.382 175.278 174.900 -0.007 0.000 0.988 507 G CA 0.405 45.501 45.100 -0.006 0.000 0.625 507 G HN 1.220 nan 8.290 nan 0.000 0.527 508 S N 0.715 116.408 115.700 -0.010 0.000 2.599 508 S HA 0.194 4.665 4.470 0.002 0.000 0.303 508 S C 1.340 175.938 174.600 -0.003 0.000 1.267 508 S CA 0.692 58.886 58.200 -0.010 0.000 1.055 508 S CB 0.296 63.488 63.200 -0.012 0.000 0.790 508 S HN 0.280 nan 8.310 nan 0.000 0.500 509 D N 3.083 123.482 120.400 -0.002 0.000 2.371 509 D HA -0.004 4.637 4.640 0.002 0.000 0.221 509 D C 1.245 177.547 176.300 0.002 0.000 0.986 509 D CA 0.601 54.601 54.000 -0.001 0.000 0.899 509 D CB -0.160 40.638 40.800 -0.002 0.000 0.902 509 D HN 0.515 nan 8.370 nan 0.000 0.530 510 c N 0.741 119.345 118.600 0.006 0.000 2.799 510 c HA 0.459 5.030 4.570 0.002 0.000 0.267 510 c C 1.550 175.648 174.090 0.014 0.000 1.257 510 c CA -0.792 55.545 56.329 0.013 0.000 1.702 510 c CB -0.998 41.527 42.510 0.025 0.000 1.934 510 c HN 0.269 nan 8.230 nan 0.000 0.594 511 A N 0.000 122.825 122.820 0.008 0.000 2.254 511 A HA 0.000 4.321 4.320 0.002 0.000 0.244 511 A CA 0.000 52.041 52.037 0.008 0.000 0.836 511 A CB 0.000 19.002 19.000 0.003 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486