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 3nqz_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 HEVSHGFTEQ DATA SEQUENCE NSGLIYNGKP GGLNAAFSDM 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 0.000 177.627 177.584 0.072 0.000 1.274 205 A CA 0.000 52.060 52.037 0.039 0.000 0.836 205 A CB 0.000 19.008 19.000 0.014 0.000 0.831 206 N N 0.451 119.200 118.700 0.081 0.000 2.455 206 N HA 0.619 5.359 4.740 0.001 0.000 0.280 206 N C -0.064 175.529 175.510 0.140 0.000 1.055 206 N CA 0.161 53.279 53.050 0.115 0.000 0.961 206 N CB 1.801 40.352 38.487 0.106 0.000 1.121 206 N HN 1.006 nan 8.380 nan 0.000 0.476 207 A N 1.032 123.967 122.820 0.191 0.000 2.384 207 A HA 0.798 5.118 4.320 0.001 0.000 0.312 207 A C -0.071 177.637 177.584 0.207 0.000 1.113 207 A CA -0.610 51.576 52.037 0.248 0.000 0.779 207 A CB 1.085 20.343 19.000 0.429 0.000 1.307 207 A HN 0.608 nan 8.150 nan 0.000 0.436 208 T N -2.069 112.597 114.554 0.187 0.000 2.926 208 T HA 0.934 5.284 4.350 0.001 0.000 0.289 208 T C 0.063 174.829 174.700 0.110 0.000 1.054 208 T CA -0.251 61.943 62.100 0.156 0.000 1.015 208 T CB 1.706 70.647 68.868 0.122 0.000 1.167 208 T HN 2.490 nan 8.240 nan 0.000 0.526 209 G N 0.486 109.361 108.800 0.124 0.000 2.352 209 G HA2 0.461 4.421 3.960 0.001 0.000 0.302 209 G HA3 0.461 4.421 3.960 0.001 0.000 0.302 209 G C -3.508 171.446 174.900 0.090 0.000 1.370 209 G CA -0.789 44.352 45.100 0.067 0.000 0.918 209 G HN 0.741 nan 8.290 nan 0.000 0.610 210 P HA 0.588 nan 4.420 nan 0.000 0.276 210 P C 0.320 177.585 177.300 -0.058 0.000 1.261 210 P CA 0.290 63.341 63.100 -0.082 0.000 0.800 210 P CB 1.908 33.537 31.700 -0.119 0.000 1.066 211 G N -2.180 106.412 108.800 -0.347 0.000 2.645 211 G HA2 0.641 4.602 3.960 0.001 0.000 0.292 211 G HA3 0.641 4.602 3.960 0.001 0.000 0.292 211 G C -0.478 173.882 174.900 -0.900 0.000 1.415 211 G CA -0.237 44.627 45.100 -0.393 0.000 0.785 211 G HN 0.801 nan 8.290 nan 0.000 0.483 212 G N -0.289 108.180 108.800 -0.552 0.000 2.698 212 G HA2 0.380 4.340 3.960 0.001 0.000 0.225 212 G HA3 0.380 4.340 3.960 0.001 0.000 0.225 212 G C -0.434 174.410 174.900 -0.093 0.000 1.345 212 G CA 0.656 45.546 45.100 -0.349 0.000 0.871 212 G HN 2.330 nan 8.290 nan 0.000 0.540 213 N N -2.401 116.241 118.700 -0.097 0.000 3.316 213 N HA 0.589 5.329 4.740 0.001 0.000 0.300 213 N C 1.105 176.483 175.510 -0.220 0.000 1.567 213 N CA -0.300 52.539 53.050 -0.350 0.000 0.821 213 N CB 0.203 38.331 38.487 -0.599 0.000 1.748 213 N HN 0.597 nan 8.380 nan 0.000 0.603 214 L N -0.849 120.137 121.223 -0.395 0.000 2.191 214 L HA -0.025 4.315 4.340 0.001 0.000 0.212 214 L C 2.302 179.107 176.870 -0.109 0.000 1.103 214 L CA 1.354 56.110 54.840 -0.141 0.000 0.769 214 L CB -0.339 41.695 42.059 -0.043 0.000 0.908 214 L HN 0.689 nan 8.230 nan 0.000 0.438 215 K N -0.110 120.120 120.400 -0.282 0.000 2.098 215 K HA -0.108 4.212 4.320 0.001 0.000 0.203 215 K C 2.154 178.753 176.600 -0.001 0.000 1.051 215 K CA 1.488 57.733 56.287 -0.070 0.000 0.957 215 K CB 0.069 32.565 32.500 -0.007 0.000 0.738 215 K HN 0.304 nan 8.250 nan 0.000 0.447 216 T N -2.035 112.511 114.554 -0.013 0.000 3.023 216 T HA 0.169 4.519 4.350 0.001 0.000 0.266 216 T C 0.876 175.650 174.700 0.123 0.000 1.093 216 T CA 0.396 62.554 62.100 0.097 0.000 1.129 216 T CB -0.364 68.619 68.868 0.191 0.000 0.899 216 T HN 0.419 nan 8.240 nan 0.000 0.491 217 G N 1.218 110.067 108.800 0.082 0.000 2.716 217 G HA2 -0.145 3.815 3.960 0.001 0.000 0.686 217 G HA3 -0.145 3.815 3.960 0.001 0.000 0.686 217 G C -0.645 174.276 174.900 0.035 0.000 1.337 217 G CA -0.425 44.721 45.100 0.076 0.000 0.829 217 G HN 0.693 nan 8.290 nan 0.000 0.599 218 K N 0.506 120.827 120.400 -0.132 0.000 2.355 218 K HA 0.573 4.893 4.320 0.001 0.000 0.270 218 K C 0.247 176.675 176.600 -0.287 0.000 1.003 218 K CA -0.186 55.806 56.287 -0.491 0.000 0.957 218 K CB 0.251 32.155 32.500 -0.993 0.000 0.939 218 K HN 0.955 nan 8.250 nan 0.000 0.482 219 Y N 0.515 120.704 120.300 -0.186 0.000 2.644 219 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 219 Y C -1.572 174.178 175.900 -0.250 0.000 1.119 219 Y CA -1.497 56.499 58.100 -0.174 0.000 1.060 219 Y CB 0.941 39.384 38.460 -0.028 0.000 1.294 219 Y HN 0.243 nan 8.280 nan 0.000 0.472 220 L N 2.364 123.589 121.223 0.002 0.000 2.356 220 L HA 0.448 4.789 4.340 0.001 0.000 0.277 220 L C -1.308 175.508 176.870 -0.091 0.000 0.996 220 L CA -0.982 53.813 54.840 -0.076 0.000 0.822 220 L CB 1.275 43.299 42.059 -0.057 0.000 1.256 220 L HN 0.597 nan 8.230 nan 0.000 0.413 221 Y N 1.889 122.234 120.300 0.076 0.000 2.526 221 Y HA 0.352 4.903 4.550 0.001 0.000 0.330 221 Y C 1.401 177.321 175.900 0.034 0.000 1.156 221 Y CA 1.304 59.408 58.100 0.007 0.000 1.419 221 Y CB 0.945 39.362 38.460 -0.073 0.000 1.250 221 Y HN 0.862 nan 8.280 nan 0.000 0.540 222 G N 1.587 110.500 108.800 0.189 0.000 2.232 222 G HA2 -0.287 3.674 3.960 0.001 0.000 0.226 222 G HA3 -0.287 3.674 3.960 0.001 0.000 0.226 222 G C 0.808 175.741 174.900 0.055 0.000 0.996 222 G CA 0.528 45.703 45.100 0.125 0.000 0.626 222 G HN 0.647 nan 8.290 nan 0.000 0.509 223 T N -0.341 114.220 114.554 0.011 0.000 3.330 223 T HA 0.183 4.533 4.350 0.001 0.000 0.240 223 T C 1.452 176.072 174.700 -0.133 0.000 0.988 223 T CA 0.908 62.980 62.100 -0.047 0.000 1.253 223 T CB 0.023 68.861 68.868 -0.051 0.000 1.163 223 T HN 0.135 nan 8.240 nan 0.000 0.382 224 D N 0.158 120.432 120.400 -0.210 0.000 2.277 224 D HA 0.180 4.820 4.640 0.001 0.000 0.208 224 D C -0.172 175.595 176.300 -0.889 0.000 0.962 224 D CA 0.926 54.631 54.000 -0.491 0.000 0.865 224 D CB 0.337 40.849 40.800 -0.480 0.000 0.939 224 D HN 0.262 nan 8.370 nan 0.000 0.510 225 F N 0.209 120.047 119.950 -0.185 0.000 2.692 225 F HA 0.212 4.739 4.527 0.001 0.000 0.320 225 F C 0.179 175.993 175.800 0.024 0.000 1.123 225 F CA -1.295 56.622 58.000 -0.139 0.000 0.961 225 F CB 0.793 39.548 39.000 -0.409 0.000 1.383 225 F HN -0.417 nan 8.300 nan 0.000 0.483 226 D N 0.482 121.130 120.400 0.413 0.000 2.390 226 D HA 0.132 4.772 4.640 0.001 0.000 0.236 226 D C -0.148 176.402 176.300 0.417 0.000 1.189 226 D CA 0.394 54.634 54.000 0.399 0.000 0.887 226 D CB 0.541 41.627 40.800 0.476 0.000 1.198 226 D HN 0.311 nan 8.370 nan 0.000 0.444 227 S N 0.038 115.920 115.700 0.303 0.000 2.576 227 S HA 0.105 4.575 4.470 0.001 0.000 0.272 227 S C 0.436 175.218 174.600 0.303 0.000 1.352 227 S CA -0.570 57.792 58.200 0.270 0.000 1.021 227 S CB 0.273 63.587 63.200 0.191 0.000 0.887 227 S HN 0.201 nan 8.310 nan 0.000 0.542 228 L N 2.048 123.411 121.223 0.235 0.000 2.456 228 L HA 0.183 4.523 4.340 0.001 0.000 0.272 228 L C 0.575 177.577 176.870 0.220 0.000 1.189 228 L CA -0.209 54.768 54.840 0.228 0.000 0.846 228 L CB 0.208 42.387 42.059 0.200 0.000 1.111 228 L HN 0.550 nan 8.230 nan 0.000 0.475 229 D N 3.086 123.607 120.400 0.202 0.000 2.396 229 D HA 0.399 5.039 4.640 0.001 0.000 0.225 229 D C -0.700 175.749 176.300 0.249 0.000 1.121 229 D CA -0.240 53.854 54.000 0.157 0.000 0.853 229 D CB 1.064 41.898 40.800 0.057 0.000 1.043 229 D HN 0.245 nan 8.370 nan 0.000 0.500 230 V N 0.737 120.756 119.914 0.174 0.000 3.126 230 V HA 0.719 4.840 4.120 0.001 0.000 0.314 230 V C 0.012 176.133 176.094 0.044 0.000 1.138 230 V CA -0.887 61.489 62.300 0.127 0.000 1.034 230 V CB 1.763 33.650 31.823 0.107 0.000 1.075 230 V HN 0.352 nan 8.190 nan 0.000 0.442 231 S N 1.608 117.304 115.700 -0.006 0.000 2.525 231 S HA 0.537 5.007 4.470 0.001 0.000 0.278 231 S C -0.512 174.034 174.600 -0.090 0.000 1.234 231 S CA -0.396 57.781 58.200 -0.038 0.000 1.058 231 S CB 0.987 64.163 63.200 -0.040 0.000 0.983 231 S HN 0.900 nan 8.310 nan 0.000 0.495 232 Q N 1.732 121.486 119.800 -0.077 0.000 2.340 232 Q HA 0.568 4.909 4.340 0.001 0.000 0.268 232 Q C -1.392 174.557 176.000 -0.085 0.000 1.031 232 Q CA -0.397 55.343 55.803 -0.105 0.000 0.804 232 Q CB 1.417 30.106 28.738 -0.082 0.000 1.286 232 Q HN 0.557 nan 8.270 nan 0.000 0.448 233 S N 2.716 118.355 115.700 -0.102 0.000 2.721 233 S HA 0.579 5.050 4.470 0.001 0.000 0.264 233 S C -0.595 173.954 174.600 -0.085 0.000 1.161 233 S CA -0.360 57.792 58.200 -0.079 0.000 1.113 233 S CB 0.756 63.913 63.200 -0.073 0.000 1.079 233 S HN 0.795 nan 8.310 nan 0.000 0.479 234 G N 2.667 111.426 108.800 -0.068 0.000 2.415 234 G HA2 0.324 4.284 3.960 0.001 0.000 0.269 234 G HA3 0.324 4.284 3.960 0.001 0.000 0.269 234 G C 0.028 174.887 174.900 -0.068 0.000 1.209 234 G CA -0.820 44.239 45.100 -0.068 0.000 0.835 234 G HN 0.766 nan 8.290 nan 0.000 0.534 235 N N 0.007 118.663 118.700 -0.074 0.000 2.920 235 N HA 0.190 4.930 4.740 0.001 0.000 0.310 235 N C -0.325 175.100 175.510 -0.141 0.000 1.384 235 N CA -0.457 52.540 53.050 -0.088 0.000 1.083 235 N CB 0.976 39.428 38.487 -0.059 0.000 1.389 235 N HN 0.184 nan 8.380 nan 0.000 0.521 236 T N 0.287 114.738 114.554 -0.171 0.000 2.743 236 T HA 0.302 4.652 4.350 0.001 0.000 0.292 236 T C -0.371 174.124 174.700 -0.342 0.000 0.972 236 T CA -0.406 61.544 62.100 -0.249 0.000 0.967 236 T CB 0.514 69.263 68.868 -0.198 0.000 0.926 236 T HN 0.328 nan 8.240 nan 0.000 0.459 237 c N 3.008 121.249 118.600 -0.599 0.000 2.341 237 c HA 0.805 5.375 4.570 0.001 0.000 0.338 237 c C 0.756 174.401 174.090 -0.741 0.000 1.257 237 c CA -0.563 55.329 56.329 -0.729 0.000 1.883 237 c CB 0.737 42.582 42.510 -1.110 0.000 2.334 237 c HN 0.891 nan 8.230 nan 0.000 0.524 238 S N 3.610 119.075 115.700 -0.393 0.000 2.538 238 S HA 0.533 5.003 4.470 0.001 0.000 0.288 238 S C -0.479 174.053 174.600 -0.112 0.000 1.108 238 S CA -0.619 57.441 58.200 -0.234 0.000 0.971 238 S CB 0.761 63.851 63.200 -0.182 0.000 1.041 238 S HN 0.702 nan 8.310 nan 0.000 0.483 239 M N 5.133 124.681 119.600 -0.088 0.000 3.596 239 M HA 0.210 4.690 4.480 0.001 0.000 0.212 239 M C 0.187 176.410 176.300 -0.128 0.000 1.519 239 M CA 0.100 55.189 55.300 -0.352 0.000 1.670 239 M CB -1.001 31.361 32.600 -0.397 0.000 1.113 239 M HN 0.566 nan 8.290 nan 0.000 0.565 240 N N 2.234 120.949 118.700 0.026 0.000 2.455 240 N HA 0.303 5.044 4.740 0.001 0.000 0.285 240 N C -1.957 173.621 175.510 0.113 0.000 1.080 240 N CA -0.261 52.854 53.050 0.108 0.000 0.932 240 N CB 1.645 40.153 38.487 0.036 0.000 1.610 240 N HN 0.522 nan 8.380 nan 0.000 0.493 241 N N 1.454 120.217 118.700 0.104 0.000 3.278 241 N HA 0.464 5.204 4.740 0.001 0.000 0.307 241 N C 0.612 176.100 175.510 -0.036 0.000 1.551 241 N CA -0.345 52.719 53.050 0.023 0.000 0.794 241 N CB 0.182 38.676 38.487 0.012 0.000 1.770 241 N HN 0.264 nan 8.380 nan 0.000 0.612 242 A N -0.581 122.189 122.820 -0.083 0.000 1.978 242 A HA -0.175 4.146 4.320 0.001 0.000 0.220 242 A C 1.168 178.641 177.584 -0.185 0.000 1.170 242 A CA 1.655 53.625 52.037 -0.112 0.000 0.636 242 A CB -0.843 18.085 19.000 -0.121 0.000 0.810 242 A HN 0.679 nan 8.150 nan 0.000 0.448 243 N N -1.597 116.922 118.700 -0.301 0.000 2.348 243 N HA 0.170 4.910 4.740 0.001 0.000 0.183 243 N C -0.459 174.929 175.510 -0.203 0.000 1.094 243 N CA 0.625 53.405 53.050 -0.450 0.000 0.885 243 N CB 1.025 38.856 38.487 -1.092 0.000 1.065 243 N HN 0.220 nan 8.380 nan 0.000 0.472 244 V N 1.066 120.909 119.914 -0.119 0.000 2.733 244 V HA 0.391 4.512 4.120 0.001 0.000 0.306 244 V C -0.464 175.704 176.094 0.123 0.000 1.084 244 V CA -0.973 61.314 62.300 -0.021 0.000 0.905 244 V CB 3.176 34.901 31.823 -0.163 0.000 1.010 244 V HN 0.007 nan 8.190 nan 0.000 0.424 245 R N 1.909 122.504 120.500 0.159 0.000 2.599 245 R HA 0.772 5.113 4.340 0.001 0.000 0.295 245 R C -1.086 175.344 176.300 0.217 0.000 0.963 245 R CA -0.255 55.959 56.100 0.191 0.000 0.883 245 R CB 2.092 32.461 30.300 0.115 0.000 1.171 245 R HN 0.772 nan 8.270 nan 0.000 0.450 246 T N 5.057 119.741 114.554 0.216 0.000 2.807 246 T HA 0.504 4.855 4.350 0.001 0.000 0.279 246 T C -0.488 174.298 174.700 0.144 0.000 0.993 246 T CA -0.445 61.766 62.100 0.184 0.000 0.970 246 T CB 1.055 70.045 68.868 0.203 0.000 0.950 246 T HN 0.424 nan 8.240 nan 0.000 0.441 247 I N 3.273 123.921 120.570 0.130 0.000 2.465 247 I HA 0.379 4.549 4.170 0.001 0.000 0.291 247 I C -0.152 176.037 176.117 0.119 0.000 1.014 247 I CA -0.865 60.515 61.300 0.133 0.000 1.093 247 I CB 1.840 39.905 38.000 0.108 0.000 1.267 247 I HN 0.423 nan 8.210 nan 0.000 0.431 248 N N 6.284 125.075 118.700 0.152 0.000 2.500 248 N HA 0.298 5.038 4.740 0.001 0.000 0.236 248 N C 0.419 176.026 175.510 0.162 0.000 1.022 248 N CA -0.114 53.027 53.050 0.153 0.000 0.935 248 N CB 0.768 39.327 38.487 0.120 0.000 1.147 248 N HN 0.631 nan 8.380 nan 0.000 0.512 249 L N 2.526 123.850 121.223 0.167 0.000 2.291 249 L HA 0.009 4.349 4.340 0.001 0.000 0.214 249 L C 0.729 177.671 176.870 0.120 0.000 1.120 249 L CA 0.223 55.137 54.840 0.124 0.000 0.799 249 L CB -0.484 41.645 42.059 0.116 0.000 0.925 249 L HN 0.674 nan 8.230 nan 0.000 0.446 250 N N -0.174 118.648 118.700 0.203 0.000 2.741 250 N HA -0.223 4.518 4.740 0.001 0.000 0.250 250 N C 0.717 176.279 175.510 0.087 0.000 1.115 250 N CA 1.013 54.159 53.050 0.161 0.000 0.724 250 N CB -0.976 37.581 38.487 0.116 0.000 1.090 250 N HN 0.563 nan 8.380 nan 0.000 0.558 251 G N -3.694 105.155 108.800 0.082 0.000 2.213 251 G HA2 -0.123 3.838 3.960 0.001 0.000 0.226 251 G HA3 -0.123 3.838 3.960 0.001 0.000 0.226 251 G C 0.677 175.534 174.900 -0.071 0.000 0.992 251 G CA 0.437 45.545 45.100 0.013 0.000 0.632 251 G HN 0.925 nan 8.290 nan 0.000 0.511 252 G N -0.707 108.053 108.800 -0.067 0.000 2.535 252 G HA2 0.575 4.535 3.960 0.001 0.000 0.282 252 G HA3 0.575 4.535 3.960 0.001 0.000 0.282 252 G C 0.959 175.696 174.900 -0.272 0.000 1.350 252 G CA 1.228 46.253 45.100 -0.125 0.000 1.039 252 G HN 1.360 nan 8.290 nan 0.000 0.509 253 T N -3.583 110.822 114.554 -0.248 0.000 3.262 253 T HA 0.454 4.805 4.350 0.001 0.000 0.300 253 T C 0.270 174.968 174.700 -0.004 0.000 0.959 253 T CA 0.508 62.407 62.100 -0.336 0.000 0.936 253 T CB -0.313 68.245 68.868 -0.518 0.000 1.169 253 T HN 1.016 nan 8.240 nan 0.000 0.532 254 S N -0.541 115.160 115.700 0.001 0.000 2.588 254 S HA 0.926 5.396 4.470 0.001 0.000 0.275 254 S C -0.198 174.421 174.600 0.032 0.000 1.130 254 S CA -0.540 57.680 58.200 0.034 0.000 0.855 254 S CB 1.765 64.973 63.200 0.013 0.000 1.116 254 S HN 1.452 nan 8.310 nan 0.000 0.472 255 G N -0.066 108.755 108.800 0.034 0.000 2.307 255 G HA2 0.416 4.376 3.960 0.001 0.000 0.348 255 G HA3 0.416 4.376 3.960 0.001 0.000 0.348 255 G C -0.282 174.638 174.900 0.033 0.000 1.603 255 G CA -0.006 45.112 45.100 0.031 0.000 0.961 255 G HN 1.942 nan 8.290 nan 0.000 0.686 256 S N -1.551 114.163 115.700 0.023 0.000 3.053 256 S HA 0.502 4.973 4.470 0.001 0.000 0.255 256 S C 0.651 175.266 174.600 0.025 0.000 0.976 256 S CA 0.831 59.044 58.200 0.022 0.000 1.159 256 S CB -0.054 63.144 63.200 -0.003 0.000 1.110 256 S HN 2.133 nan 8.310 nan 0.000 0.633 257 S N 1.803 117.520 115.700 0.028 0.000 2.537 257 S HA 0.770 5.241 4.470 0.001 0.000 0.275 257 S C 0.460 175.088 174.600 0.046 0.000 1.272 257 S CA -0.210 58.004 58.200 0.023 0.000 1.050 257 S CB 1.035 64.240 63.200 0.008 0.000 0.961 257 S HN 0.921 nan 8.310 nan 0.000 0.496 258 A N 3.080 125.921 122.820 0.035 0.000 2.540 258 A HA 0.255 4.576 4.320 0.001 0.000 0.239 258 A C -0.087 177.534 177.584 0.063 0.000 1.061 258 A CA -0.291 51.777 52.037 0.051 0.000 0.758 258 A CB -0.491 18.518 19.000 0.016 0.000 0.991 258 A HN 0.988 nan 8.150 nan 0.000 0.502 259 Y N 3.381 123.681 120.300 0.000 0.000 2.610 259 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 259 Y C 0.741 176.666 175.900 0.043 0.000 1.201 259 Y CA 0.796 58.905 58.100 0.014 0.000 1.465 259 Y CB 0.414 38.893 38.460 0.032 0.000 1.283 259 Y HN 0.814 nan 8.280 nan 0.000 0.563 260 S N 6.702 121.938 115.700 -0.774 0.000 2.568 260 S HA 0.889 5.360 4.470 0.001 0.000 0.293 260 S C -1.116 173.047 174.600 -0.729 0.000 1.089 260 S CA -0.606 57.204 58.200 -0.650 0.000 0.945 260 S CB 1.831 64.798 63.200 -0.389 0.000 1.077 260 S HN 0.852 nan 8.310 nan 0.000 0.485 261 F N -1.776 117.863 119.950 -0.519 0.000 2.745 261 F HA 0.715 5.242 4.527 0.000 0.000 0.316 261 F C -0.760 174.953 175.800 -0.145 0.000 1.155 261 F CA -1.151 56.673 58.000 -0.293 0.000 0.937 261 F CB 0.841 39.760 39.000 -0.136 0.000 1.361 261 F HN 0.448 nan 8.300 nan 0.000 0.472 262 T N 1.866 116.447 114.554 0.045 0.000 2.761 262 T HA 0.298 4.649 4.350 0.001 0.000 0.296 262 T C -0.146 174.578 174.700 0.040 0.000 0.934 262 T CA -0.262 61.823 62.100 -0.024 0.000 1.091 262 T CB -0.013 68.871 68.868 0.027 0.000 0.896 262 T HN 0.728 nan 8.240 nan 0.000 0.515 263 c N 6.374 124.903 118.600 -0.119 0.000 2.703 263 c HA 0.174 4.745 4.570 0.001 0.000 0.411 263 c C 0.043 174.181 174.090 0.079 0.000 1.290 263 c CA -0.962 55.351 56.329 -0.027 0.000 2.054 263 c CB -0.101 42.357 42.510 -0.087 0.000 2.732 263 c HN 0.733 nan 8.230 nan 0.000 0.650 264 P HA 0.080 nan 4.420 nan 0.000 0.264 264 P C -0.090 177.416 177.300 0.344 0.000 1.259 264 P CA 0.667 63.884 63.100 0.195 0.000 0.841 264 P CB 0.336 32.111 31.700 0.126 0.000 1.232 265 E N 1.020 121.406 120.200 0.311 0.000 2.145 265 E HA 0.248 4.599 4.350 0.001 0.000 0.270 265 E C -0.791 175.876 176.600 0.112 0.000 0.906 265 E CA -0.898 55.609 56.400 0.179 0.000 0.761 265 E CB 0.671 30.437 29.700 0.110 0.000 1.116 265 E HN -0.223 nan 8.360 nan 0.000 0.408 266 N N 2.358 120.822 118.700 -0.395 0.000 2.452 266 N HA 0.003 4.743 4.740 0.001 0.000 0.266 266 N C 0.349 175.788 175.510 -0.118 0.000 1.175 266 N CA 0.420 53.217 53.050 -0.422 0.000 0.945 266 N CB 0.876 38.807 38.487 -0.927 0.000 1.063 266 N HN 0.531 nan 8.380 nan 0.000 0.472 267 T N 0.308 114.870 114.554 0.013 0.000 3.040 267 T HA 0.178 4.528 4.350 0.001 0.000 0.266 267 T C 0.347 175.088 174.700 0.068 0.000 1.005 267 T CA -0.375 61.747 62.100 0.037 0.000 0.906 267 T CB -0.516 68.380 68.868 0.046 0.000 1.082 267 T HN 0.299 nan 8.240 nan 0.000 0.531 268 F N 4.189 124.124 119.950 -0.024 0.000 2.506 268 F HA 0.453 4.980 4.527 0.000 0.000 0.371 268 F C 0.364 176.115 175.800 -0.082 0.000 1.078 268 F CA -0.408 57.572 58.000 -0.034 0.000 1.195 268 F CB 0.459 39.474 39.000 0.026 0.000 1.099 268 F HN 0.206 nan 8.300 nan 0.000 0.548 269 K N 4.035 124.254 120.400 -0.303 0.000 2.536 269 K HA 0.444 4.764 4.320 0.001 0.000 0.269 269 K C -1.413 175.014 176.600 -0.289 0.000 0.965 269 K CA -1.070 54.871 56.287 -0.576 0.000 0.860 269 K CB 1.568 33.239 32.500 -1.381 0.000 1.423 269 K HN 0.466 nan 8.250 nan 0.000 0.438 270 E N 1.373 121.440 120.200 -0.222 0.000 2.360 270 E HA 0.331 4.681 4.350 0.001 0.000 0.269 270 E C -0.814 175.671 176.600 -0.192 0.000 1.022 270 E CA -0.250 56.048 56.400 -0.169 0.000 0.887 270 E CB 0.985 30.620 29.700 -0.108 0.000 0.990 270 E HN 0.460 nan 8.360 nan 0.000 0.426 271 I N 2.779 123.258 120.570 -0.152 0.000 2.731 271 I HA 0.114 4.285 4.170 0.001 0.000 0.289 271 I C -1.081 175.008 176.117 -0.047 0.000 1.399 271 I CA -0.378 60.861 61.300 -0.101 0.000 1.048 271 I CB 1.518 39.460 38.000 -0.097 0.000 1.345 271 I HN 0.545 nan 8.210 nan 0.000 0.425 272 N N 5.227 123.913 118.700 -0.024 0.000 2.705 272 N HA -0.179 4.561 4.740 0.001 0.000 0.255 272 N C 0.643 176.206 175.510 0.088 0.000 1.008 272 N CA 1.991 55.057 53.050 0.027 0.000 0.742 272 N CB -0.866 37.655 38.487 0.056 0.000 0.906 272 N HN 1.429 nan 8.380 nan 0.000 0.541 273 G N -2.620 106.174 108.800 -0.010 0.000 2.199 273 G HA2 -0.041 3.919 3.960 0.001 0.000 0.254 273 G HA3 -0.041 3.919 3.960 0.001 0.000 0.254 273 G C 0.301 174.970 174.900 -0.384 0.000 0.982 273 G CA 0.797 45.867 45.100 -0.049 0.000 0.632 273 G HN 1.397 nan 8.290 nan 0.000 0.529 274 A N -1.065 121.550 122.820 -0.342 0.000 2.311 274 A HA 0.867 5.187 4.320 0.001 0.000 0.334 274 A C 0.424 177.662 177.584 -0.576 0.000 1.139 274 A CA -0.109 51.662 52.037 -0.444 0.000 0.830 274 A CB 0.799 19.710 19.000 -0.147 0.000 1.234 274 A HN 0.482 nan 8.150 nan 0.000 0.483 275 Y N 0.168 120.389 120.300 -0.132 0.000 2.479 275 Y HA 0.320 4.871 4.550 0.001 0.000 0.283 275 Y C 1.187 177.014 175.900 -0.121 0.000 1.109 275 Y CA 1.024 59.038 58.100 -0.143 0.000 1.239 275 Y CB 0.778 39.118 38.460 -0.200 0.000 1.108 275 Y HN 0.546 nan 8.280 nan 0.000 0.548 276 S N -0.486 115.219 115.700 0.008 0.000 2.441 276 S HA 0.247 4.717 4.470 0.001 0.000 0.187 276 S C -2.592 171.988 174.600 -0.033 0.000 0.917 276 S CA -0.941 57.252 58.200 -0.011 0.000 1.078 276 S CB 0.308 63.504 63.200 -0.007 0.000 1.379 276 S HN -0.171 nan 8.310 nan 0.000 0.399 277 P HA -0.135 nan 4.420 nan 0.000 0.217 277 P C 1.589 178.778 177.300 -0.184 0.000 1.151 277 P CA 1.022 64.050 63.100 -0.120 0.000 0.849 277 P CB 0.113 31.706 31.700 -0.178 0.000 0.787 278 L N -1.069 120.049 121.223 -0.176 0.000 1.990 278 L HA -0.265 4.075 4.340 0.001 0.000 0.213 278 L C 2.174 178.965 176.870 -0.133 0.000 1.072 278 L CA 1.749 56.482 54.840 -0.178 0.000 0.755 278 L CB -0.983 40.924 42.059 -0.253 0.000 0.889 278 L HN 0.030 nan 8.230 nan 0.000 0.432 279 N N -0.291 118.338 118.700 -0.119 0.000 2.084 279 N HA -0.176 4.564 4.740 0.001 0.000 0.190 279 N C 1.491 176.841 175.510 -0.267 0.000 1.030 279 N CA 1.344 54.310 53.050 -0.140 0.000 0.849 279 N CB -0.494 37.981 38.487 -0.020 0.000 1.012 279 N HN 0.304 nan 8.380 nan 0.000 0.423 280 D N 0.924 121.201 120.400 -0.206 0.000 2.104 280 D HA -0.086 4.554 4.640 0.001 0.000 0.194 280 D C 1.829 177.834 176.300 -0.492 0.000 0.994 280 D CA 1.276 54.995 54.000 -0.468 0.000 0.830 280 D CB -0.331 40.328 40.800 -0.234 0.000 0.959 280 D HN 0.224 nan 8.370 nan 0.000 0.452 281 A N 0.418 123.084 122.820 -0.256 0.000 1.883 281 A HA -0.255 4.065 4.320 0.001 0.000 0.217 281 A C 2.087 179.630 177.584 -0.067 0.000 1.186 281 A CA 2.073 53.996 52.037 -0.190 0.000 0.624 281 A CB -0.940 17.928 19.000 -0.220 0.000 0.822 281 A HN 0.295 nan 8.150 nan 0.000 0.444 282 H N -2.002 116.978 119.070 -0.149 0.000 2.357 282 H HA -0.079 4.477 4.556 0.000 0.000 0.301 282 H C 1.652 176.913 175.328 -0.112 0.000 1.082 282 H CA 1.936 57.931 56.048 -0.088 0.000 1.342 282 H CB -0.337 29.393 29.762 -0.054 0.000 1.389 282 H HN 0.473 nan 8.280 nan 0.000 0.511 283 F N -0.380 119.336 119.950 -0.391 0.000 2.113 283 F HA -0.129 4.398 4.527 0.001 0.000 0.297 283 F C 1.635 177.305 175.800 -0.217 0.000 1.103 283 F CA 1.055 58.774 58.000 -0.468 0.000 1.248 283 F CB -0.436 38.018 39.000 -0.910 0.000 0.999 283 F HN 0.095 nan 8.300 nan 0.000 0.475 284 F N 0.813 120.764 119.950 0.001 0.000 2.171 284 F HA 0.009 4.536 4.527 0.000 0.000 0.300 284 F C 2.717 178.441 175.800 -0.127 0.000 1.090 284 F CA 0.877 58.839 58.000 -0.063 0.000 1.293 284 F CB -1.798 37.189 39.000 -0.022 0.000 1.013 284 F HN 0.054 nan 8.300 nan 0.000 0.486 285 G N 0.069 108.897 108.800 0.046 0.000 2.440 285 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 285 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 285 G C 1.767 176.637 174.900 -0.050 0.000 1.154 285 G CA 0.960 46.066 45.100 0.009 0.000 0.767 285 G HN 0.294 nan 8.290 nan 0.000 0.552 286 N N 0.242 118.826 118.700 -0.192 0.000 2.142 286 N HA -0.088 4.652 4.740 0.001 0.000 0.186 286 N C 2.412 177.847 175.510 -0.125 0.000 1.023 286 N CA 1.169 54.100 53.050 -0.198 0.000 0.852 286 N CB -0.230 38.039 38.487 -0.364 0.000 0.998 286 N HN 0.174 nan 8.380 nan 0.000 0.424 287 V N 2.037 121.823 119.914 -0.214 0.000 2.332 287 V HA -0.220 3.900 4.120 0.001 0.000 0.248 287 V C 2.272 178.292 176.094 -0.123 0.000 1.055 287 V CA 1.402 63.634 62.300 -0.114 0.000 1.038 287 V CB -0.387 31.410 31.823 -0.043 0.000 0.651 287 V HN 0.216 nan 8.190 nan 0.000 0.450 288 I N -0.989 119.536 120.570 -0.074 0.000 2.315 288 I HA -0.214 3.956 4.170 0.001 0.000 0.248 288 I C 2.267 178.358 176.117 -0.044 0.000 1.117 288 I CA 1.617 62.866 61.300 -0.085 0.000 1.404 288 I CB -0.411 37.595 38.000 0.009 0.000 1.071 288 I HN 0.347 nan 8.210 nan 0.000 0.419 289 F N 2.133 122.020 119.950 -0.105 0.000 2.095 289 F HA -0.268 4.259 4.527 0.000 0.000 0.298 289 F C 2.086 177.808 175.800 -0.131 0.000 1.104 289 F CA 2.102 60.051 58.000 -0.085 0.000 1.232 289 F CB -0.640 38.312 39.000 -0.079 0.000 0.987 289 F HN 0.058 nan 8.300 nan 0.000 0.475 290 N N 0.021 118.574 118.700 -0.246 0.000 2.166 290 N HA -0.214 4.526 4.740 0.001 0.000 0.186 290 N C 2.026 177.083 175.510 -0.755 0.000 1.019 290 N CA 1.394 54.219 53.050 -0.374 0.000 0.856 290 N CB -0.260 38.224 38.487 -0.006 0.000 0.993 290 N HN 0.421 nan 8.380 nan 0.000 0.426 291 M N -0.165 118.747 119.600 -1.147 0.000 2.067 291 M HA -0.234 4.246 4.480 0.001 0.000 0.260 291 M C 1.384 177.010 176.300 -1.124 0.000 1.069 291 M CA 1.684 55.876 55.300 -1.846 0.000 1.117 291 M CB -0.164 31.414 32.600 -1.704 0.000 1.334 291 M HN 0.175 nan 8.290 nan 0.000 0.407 292 Y N 0.355 120.223 120.300 -0.720 0.000 2.145 292 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 292 Y C 2.411 178.068 175.900 -0.405 0.000 1.145 292 Y CA 2.226 60.061 58.100 -0.442 0.000 1.148 292 Y CB -0.694 37.553 38.460 -0.355 0.000 0.981 292 Y HN 0.445 nan 8.280 nan 0.000 0.507 293 N N 0.119 118.531 118.700 -0.481 0.000 2.084 293 N HA -0.181 4.560 4.740 0.001 0.000 0.190 293 N C 1.286 176.669 175.510 -0.211 0.000 1.030 293 N CA 1.943 54.721 53.050 -0.455 0.000 0.849 293 N CB -0.286 37.667 38.487 -0.891 0.000 1.012 293 N HN 0.187 nan 8.380 nan 0.000 0.423 294 D N -1.003 119.262 120.400 -0.224 0.000 2.097 294 D HA -0.110 4.530 4.640 0.001 0.000 0.197 294 D C 1.481 177.904 176.300 0.205 0.000 0.984 294 D CA 0.854 54.857 54.000 0.006 0.000 0.826 294 D CB -0.327 40.516 40.800 0.071 0.000 0.973 294 D HN 0.438 nan 8.370 nan 0.000 0.460 295 W N 0.299 121.545 121.300 -0.091 0.000 2.523 295 W HA 0.243 4.903 4.660 0.000 0.000 0.278 295 W C 1.915 178.408 176.519 -0.043 0.000 1.236 295 W CA 0.114 57.431 57.345 -0.046 0.000 1.306 295 W CB -0.608 28.819 29.460 -0.055 0.000 1.101 295 W HN -0.013 nan 8.180 nan 0.000 0.577 296 L N -0.799 120.521 121.223 0.162 0.000 2.701 296 L HA 0.366 4.706 4.340 0.001 0.000 0.238 296 L C 1.741 178.657 176.870 0.076 0.000 1.106 296 L CA 0.711 55.619 54.840 0.113 0.000 0.898 296 L CB -0.502 41.640 42.059 0.137 0.000 1.188 296 L HN 0.135 nan 8.230 nan 0.000 0.508 297 G N 0.837 109.664 108.800 0.046 0.000 2.162 297 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 297 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 297 G C 0.290 175.202 174.900 0.020 0.000 0.976 297 G CA 0.609 45.725 45.100 0.027 0.000 0.655 297 G HN 0.331 nan 8.290 nan 0.000 0.533 298 T N -0.668 113.898 114.554 0.019 0.000 2.909 298 T HA 0.765 5.115 4.350 0.001 0.000 0.299 298 T C 0.464 175.156 174.700 -0.014 0.000 1.073 298 T CA 0.814 62.935 62.100 0.034 0.000 0.999 298 T CB 1.289 70.204 68.868 0.078 0.000 1.098 298 T HN 1.675 nan 8.240 nan 0.000 0.477 299 A N 4.345 127.186 122.820 0.036 0.000 2.466 299 A HA 0.447 4.767 4.320 0.001 0.000 0.238 299 A C -1.361 176.213 177.584 -0.018 0.000 1.074 299 A CA -0.770 51.310 52.037 0.073 0.000 0.774 299 A CB -0.320 18.854 19.000 0.289 0.000 1.015 299 A HN 0.716 nan 8.150 nan 0.000 0.498 300 P HA -0.007 nan 4.420 nan 0.000 0.218 300 P C -0.055 177.136 177.300 -0.181 0.000 1.149 300 P CA 1.155 63.977 63.100 -0.464 0.000 0.817 300 P CB 0.011 31.254 31.700 -0.761 0.000 0.785 301 L N -2.042 119.074 121.223 -0.177 0.000 2.283 301 L HA 0.330 4.671 4.340 0.001 0.000 0.259 301 L C 1.331 178.014 176.870 -0.312 0.000 1.027 301 L CA -0.558 54.088 54.840 -0.323 0.000 0.828 301 L CB 1.617 43.429 42.059 -0.411 0.000 1.380 301 L HN -0.280 nan 8.230 nan 0.000 0.425 302 S N -0.663 114.735 115.700 -0.502 0.000 2.603 302 S HA 0.146 4.616 4.470 0.001 0.000 0.220 302 S C -0.009 174.499 174.600 -0.155 0.000 0.967 302 S CA -0.061 57.968 58.200 -0.285 0.000 0.920 302 S CB -0.470 62.598 63.200 -0.219 0.000 0.773 302 S HN 0.423 nan 8.310 nan 0.000 0.529 303 F N -0.849 119.148 119.950 0.079 0.000 2.692 303 F HA 0.605 5.132 4.527 0.000 0.000 0.320 303 F C -0.311 175.535 175.800 0.078 0.000 1.123 303 F CA -2.009 56.035 58.000 0.073 0.000 0.961 303 F CB 0.529 39.575 39.000 0.076 0.000 1.383 303 F HN -0.086 nan 8.300 nan 0.000 0.483 304 Q N 1.369 121.393 119.800 0.373 0.000 2.349 304 Q HA 0.227 4.567 4.340 0.001 0.000 0.287 304 Q C -0.794 175.391 176.000 0.309 0.000 1.044 304 Q CA -0.136 55.805 55.803 0.230 0.000 0.918 304 Q CB 0.545 29.366 28.738 0.138 0.000 1.242 304 Q HN 0.733 nan 8.270 nan 0.000 0.405 305 L N 4.372 125.721 121.223 0.209 0.000 2.410 305 L HA 0.083 4.423 4.340 0.001 0.000 0.273 305 L C 0.030 177.022 176.870 0.204 0.000 1.144 305 L CA 0.407 55.386 54.840 0.232 0.000 0.863 305 L CB 0.412 42.571 42.059 0.166 0.000 1.140 305 L HN 0.631 nan 8.230 nan 0.000 0.463 306 Q N 4.010 123.954 119.800 0.241 0.000 2.337 306 Q HA 0.537 4.877 4.340 0.001 0.000 0.270 306 Q C -1.052 175.075 176.000 0.213 0.000 1.043 306 Q CA -0.802 55.112 55.803 0.185 0.000 0.794 306 Q CB 2.972 31.785 28.738 0.124 0.000 1.281 306 Q HN 0.473 nan 8.270 nan 0.000 0.446 307 M N 2.613 122.341 119.600 0.213 0.000 2.149 307 M HA 0.444 4.924 4.480 0.001 0.000 0.342 307 M C -0.652 175.781 176.300 0.222 0.000 1.068 307 M CA -0.144 55.323 55.300 0.279 0.000 0.991 307 M CB 1.003 33.733 32.600 0.218 0.000 1.596 307 M HN 0.421 nan 8.290 nan 0.000 0.439 308 R N 1.747 122.394 120.500 0.245 0.000 2.393 308 R HA 0.696 5.037 4.340 0.001 0.000 0.315 308 R C -0.362 176.065 176.300 0.211 0.000 0.952 308 R CA -0.624 55.574 56.100 0.163 0.000 0.842 308 R CB 2.041 32.398 30.300 0.095 0.000 1.163 308 R HN 0.615 nan 8.270 nan 0.000 0.450 309 V N 0.306 120.285 119.914 0.109 0.000 3.019 309 V HA 0.473 4.593 4.120 0.001 0.000 0.317 309 V C -0.192 175.883 176.094 -0.032 0.000 1.094 309 V CA -0.540 61.757 62.300 -0.005 0.000 1.000 309 V CB 1.521 33.203 31.823 -0.235 0.000 1.060 309 V HN 1.043 nan 8.190 nan 0.000 0.443 310 H N -0.544 118.630 119.070 0.174 0.000 2.826 310 H HA -0.197 4.359 4.556 0.001 0.000 0.306 310 H C -0.565 174.850 175.328 0.145 0.000 1.235 310 H CA 1.018 57.152 56.048 0.144 0.000 1.150 310 H CB -2.084 27.742 29.762 0.108 0.000 1.409 310 H HN 0.872 nan 8.280 nan 0.000 0.420 311 Y N 1.578 121.962 120.300 0.139 0.000 2.537 311 Y HA 0.241 4.791 4.550 0.000 0.000 0.339 311 Y C 1.026 176.957 175.900 0.052 0.000 1.066 311 Y CA 1.359 59.489 58.100 0.049 0.000 1.357 311 Y CB 0.301 38.727 38.460 -0.056 0.000 1.175 311 Y HN 0.584 nan 8.280 nan 0.000 0.525 312 S N 3.147 118.600 115.700 -0.412 0.000 3.387 312 S HA -0.218 4.253 4.470 0.001 0.000 0.633 312 S C -0.480 174.120 174.600 0.000 0.000 2.641 312 S CA 0.676 58.710 58.200 -0.277 0.000 2.931 312 S CB -1.598 61.402 63.200 -0.333 0.000 0.327 312 S HN 1.620 nan 8.310 nan 0.000 1.716 313 S N 0.556 116.293 115.700 0.061 0.000 2.542 313 S HA 0.746 5.217 4.470 0.001 0.000 0.293 313 S C -0.088 174.613 174.600 0.169 0.000 1.089 313 S CA 0.170 58.434 58.200 0.107 0.000 0.961 313 S CB 1.332 64.564 63.200 0.054 0.000 1.062 313 S HN 1.309 nan 8.310 nan 0.000 0.483 314 N N -0.679 118.121 118.700 0.167 0.000 2.725 314 N HA -0.233 4.507 4.740 0.001 0.000 0.249 314 N C -1.230 174.420 175.510 0.233 0.000 1.103 314 N CA 0.805 53.950 53.050 0.159 0.000 0.707 314 N CB -1.498 37.053 38.487 0.107 0.000 1.043 314 N HN 0.704 nan 8.380 nan 0.000 0.553 315 Y N 1.877 122.276 120.300 0.164 0.000 2.486 315 Y HA 0.135 4.685 4.550 0.000 0.000 0.348 315 Y C 0.557 176.577 175.900 0.200 0.000 1.000 315 Y CA -0.545 57.679 58.100 0.207 0.000 1.253 315 Y CB 0.461 39.109 38.460 0.313 0.000 1.140 315 Y HN 0.042 nan 8.280 nan 0.000 0.526 316 E N 5.643 125.729 120.200 -0.190 0.000 2.452 316 E HA 0.083 4.434 4.350 0.001 0.000 0.293 316 E C -0.527 175.914 176.600 -0.264 0.000 1.535 316 E CA 0.044 56.430 56.400 -0.022 0.000 1.816 316 E CB -0.393 29.395 29.700 0.147 0.000 1.494 316 E HN 0.593 nan 8.360 nan 0.000 0.464 317 N N 0.036 118.385 118.700 -0.584 0.000 3.116 317 N HA 0.537 5.277 4.740 0.001 0.000 0.244 317 N C -1.811 173.578 175.510 -0.201 0.000 1.485 317 N CA -0.408 52.346 53.050 -0.493 0.000 0.884 317 N CB 1.994 40.158 38.487 -0.537 0.000 1.415 317 N HN 0.113 nan 8.380 nan 0.000 0.524 318 A N 0.095 122.841 122.820 -0.123 0.000 2.566 318 A HA 0.883 5.203 4.320 0.001 0.000 0.292 318 A C -1.733 175.815 177.584 -0.061 0.000 1.112 318 A CA -0.498 51.406 52.037 -0.222 0.000 0.707 318 A CB 1.062 19.867 19.000 -0.324 0.000 1.302 318 A HN 0.608 nan 8.150 nan 0.000 0.409 319 F N -2.421 117.376 119.950 -0.255 0.000 2.741 319 F HA 0.695 5.222 4.527 0.001 0.000 0.311 319 F C -1.293 174.483 175.800 -0.041 0.000 1.149 319 F CA -1.323 56.613 58.000 -0.106 0.000 0.930 319 F CB 1.000 39.930 39.000 -0.117 0.000 1.312 319 F HN 0.836 nan 8.300 nan 0.000 0.450 320 W N 4.069 125.460 121.300 0.151 0.000 2.433 320 W HA 0.420 5.080 4.660 0.000 0.000 0.315 320 W C -0.978 175.631 176.519 0.149 0.000 1.087 320 W CA -0.533 56.880 57.345 0.114 0.000 1.205 320 W CB 1.987 31.522 29.460 0.124 0.000 1.288 320 W HN 0.853 nan 8.180 nan 0.000 0.504 321 D N 2.425 122.468 120.400 -0.594 0.000 2.479 321 D HA 0.218 4.858 4.640 0.001 0.000 0.218 321 D C 1.353 177.174 176.300 -0.798 0.000 1.177 321 D CA 0.263 53.953 54.000 -0.517 0.000 0.830 321 D CB 0.291 40.986 40.800 -0.175 0.000 1.014 321 D HN 0.739 nan 8.370 nan 0.000 0.503 322 G N -0.554 107.250 108.800 -1.661 0.000 2.232 322 G HA2 -0.288 3.672 3.960 0.001 0.000 0.226 322 G HA3 -0.288 3.672 3.960 0.001 0.000 0.226 322 G C 1.118 175.587 174.900 -0.718 0.000 0.996 322 G CA 0.376 44.947 45.100 -0.881 0.000 0.626 322 G HN 0.367 nan 8.290 nan 0.000 0.509 323 S N -0.911 114.239 115.700 -0.916 0.000 2.882 323 S HA 0.733 5.203 4.470 0.001 0.000 0.258 323 S C 0.607 175.078 174.600 -0.215 0.000 1.081 323 S CA 1.372 59.310 58.200 -0.436 0.000 0.886 323 S CB 0.904 63.890 63.200 -0.357 0.000 0.855 323 S HN 1.845 nan 8.310 nan 0.000 0.467 324 A N 0.963 123.618 122.820 -0.277 0.000 2.583 324 A HA 0.847 5.167 4.320 0.001 0.000 0.289 324 A C -1.902 175.747 177.584 0.109 0.000 1.151 324 A CA -0.596 51.471 52.037 0.050 0.000 0.695 324 A CB 0.823 19.820 19.000 -0.004 0.000 1.290 324 A HN 0.125 nan 8.150 nan 0.000 0.419 325 M N 1.222 120.923 119.600 0.167 0.000 2.205 325 M HA 0.560 5.040 4.480 0.001 0.000 0.344 325 M C -0.385 175.741 176.300 -0.290 0.000 1.085 325 M CA 0.191 55.495 55.300 0.007 0.000 1.001 325 M CB 1.682 34.420 32.600 0.230 0.000 1.626 325 M HN 0.583 nan 8.290 nan 0.000 0.442 326 T N 3.685 117.722 114.554 -0.862 0.000 2.841 326 T HA 0.783 5.134 4.350 0.001 0.000 0.283 326 T C -1.171 172.805 174.700 -1.207 0.000 1.000 326 T CA -0.399 61.142 62.100 -0.932 0.000 0.977 326 T CB 0.643 68.676 68.868 -1.391 0.000 0.979 326 T HN 0.307 nan 8.240 nan 0.000 0.446 327 F N 0.975 120.790 119.950 -0.225 0.000 2.529 327 F HA 0.623 5.151 4.527 0.001 0.000 0.320 327 F C 0.906 176.761 175.800 0.091 0.000 1.118 327 F CA -0.964 56.991 58.000 -0.075 0.000 0.915 327 F CB 1.649 40.620 39.000 -0.049 0.000 1.161 327 F HN 0.705 nan 8.300 nan 0.000 0.445 328 G N 0.821 109.838 108.800 0.361 0.000 2.580 328 G HA2 0.182 4.142 3.960 0.001 0.000 0.278 328 G HA3 0.182 4.142 3.960 0.001 0.000 0.278 328 G C 0.118 175.208 174.900 0.316 0.000 1.212 328 G CA -0.482 44.915 45.100 0.495 0.000 0.939 328 G HN 0.639 nan 8.290 nan 0.000 0.513 329 D N -0.258 120.326 120.400 0.306 0.000 2.349 329 D HA 0.204 4.844 4.640 0.001 0.000 0.215 329 D C 1.689 178.106 176.300 0.195 0.000 1.016 329 D CA 1.228 55.370 54.000 0.237 0.000 0.870 329 D CB 0.248 41.182 40.800 0.225 0.000 0.917 329 D HN 0.863 nan 8.370 nan 0.000 0.524 330 G N 1.019 109.939 108.800 0.200 0.000 2.750 330 G HA2 -0.296 3.665 3.960 0.001 0.000 0.228 330 G HA3 -0.296 3.665 3.960 0.001 0.000 0.228 330 G C 0.101 175.071 174.900 0.118 0.000 1.367 330 G CA 0.365 45.577 45.100 0.186 0.000 0.871 330 G HN 0.308 nan 8.290 nan 0.000 0.560 331 Q N -2.393 117.439 119.800 0.054 0.000 1.962 331 Q HA 0.148 4.489 4.340 0.001 0.000 0.152 331 Q C 1.857 177.806 176.000 -0.085 0.000 0.582 331 Q CA 0.676 56.479 55.803 -0.001 0.000 0.862 331 Q CB -0.221 28.529 28.738 0.019 0.000 1.048 331 Q HN 0.642 nan 8.270 nan 0.000 0.288 332 N N -1.147 117.479 118.700 -0.123 0.000 2.557 332 N HA 0.111 4.851 4.740 0.001 0.000 0.217 332 N C 1.164 176.471 175.510 -0.338 0.000 1.062 332 N CA 0.890 53.818 53.050 -0.203 0.000 0.863 332 N CB 0.775 39.171 38.487 -0.152 0.000 1.390 332 N HN 0.038 nan 8.380 nan 0.000 0.445 333 T N 0.468 114.794 114.554 -0.379 0.000 2.812 333 T HA 0.071 4.421 4.350 0.001 0.000 0.264 333 T C -0.053 174.121 174.700 -0.877 0.000 1.042 333 T CA 1.210 62.877 62.100 -0.721 0.000 1.140 333 T CB -0.075 68.295 68.868 -0.830 0.000 0.870 333 T HN -0.007 nan 8.240 nan 0.000 0.445 334 F N -0.614 119.198 119.950 -0.230 0.000 2.561 334 F HA 0.567 5.095 4.527 0.001 0.000 0.321 334 F C -0.211 175.469 175.800 -0.199 0.000 1.065 334 F CA -2.117 55.788 58.000 -0.157 0.000 0.934 334 F CB 0.856 39.856 39.000 -0.001 0.000 1.215 334 F HN -0.057 nan 8.300 nan 0.000 0.471 335 Y N 1.009 121.422 120.300 0.189 0.000 2.279 335 Y HA 0.243 4.794 4.550 0.001 0.000 0.350 335 Y C -1.958 174.024 175.900 0.137 0.000 1.288 335 Y CA -1.938 56.229 58.100 0.111 0.000 1.547 335 Y CB -0.423 38.080 38.460 0.073 0.000 1.381 335 Y HN 0.294 nan 8.280 nan 0.000 0.630 336 P HA -0.055 nan 4.420 nan 0.000 0.261 336 P C -0.230 177.173 177.300 0.171 0.000 1.173 336 P CA 0.430 63.642 63.100 0.187 0.000 0.760 336 P CB 0.364 32.144 31.700 0.134 0.000 0.783 337 L N 3.708 125.025 121.223 0.157 0.000 2.713 337 L HA -0.022 4.318 4.340 0.001 0.000 0.245 337 L C 0.542 177.506 176.870 0.157 0.000 1.169 337 L CA 0.691 55.603 54.840 0.121 0.000 0.962 337 L CB -0.408 41.656 42.059 0.009 0.000 1.161 337 L HN 0.158 nan 8.230 nan 0.000 0.427 338 V N -0.323 119.619 119.914 0.047 0.000 2.096 338 V HA 0.168 4.288 4.120 0.001 0.000 0.259 338 V C 0.819 176.996 176.094 0.139 0.000 1.420 338 V CA -0.284 61.950 62.300 -0.110 0.000 1.336 338 V CB -0.710 30.969 31.823 -0.240 0.000 1.394 338 V HN 0.453 nan 8.190 nan 0.000 0.494 339 S N 2.489 118.238 115.700 0.082 0.000 2.713 339 S HA 0.504 4.974 4.470 0.001 0.000 0.283 339 S C 0.821 175.201 174.600 -0.366 0.000 1.161 339 S CA -0.670 57.522 58.200 -0.014 0.000 0.999 339 S CB 1.969 65.156 63.200 -0.020 0.000 1.039 339 S HN 0.292 nan 8.310 nan 0.000 0.548 340 L N 1.221 121.841 121.223 -1.005 0.000 2.017 340 L HA -0.063 4.277 4.340 0.001 0.000 0.208 340 L C 2.064 178.678 176.870 -0.426 0.000 1.073 340 L CA 2.612 56.774 54.840 -1.129 0.000 0.745 340 L CB -1.262 40.108 42.059 -1.147 0.000 0.894 340 L HN 0.952 nan 8.230 nan 0.000 0.432 341 D N -1.329 118.901 120.400 -0.283 0.000 2.178 341 D HA -0.145 4.495 4.640 0.001 0.000 0.202 341 D C 1.917 178.192 176.300 -0.041 0.000 0.974 341 D CA 1.541 55.452 54.000 -0.148 0.000 0.841 341 D CB -0.846 39.884 40.800 -0.116 0.000 0.953 341 D HN 0.294 nan 8.370 nan 0.000 0.478 342 V N 0.684 120.588 119.914 -0.017 0.000 2.488 342 V HA -0.158 3.962 4.120 0.001 0.000 0.246 342 V C 2.633 178.873 176.094 0.244 0.000 1.046 342 V CA 1.531 63.878 62.300 0.079 0.000 1.053 342 V CB -0.586 31.265 31.823 0.047 0.000 0.679 342 V HN 0.190 nan 8.190 nan 0.000 0.458 343 S N 0.886 116.710 115.700 0.206 0.000 2.370 343 S HA -0.217 4.254 4.470 0.001 0.000 0.226 343 S C 2.237 176.965 174.600 0.213 0.000 1.033 343 S CA 1.607 59.985 58.200 0.297 0.000 1.011 343 S CB -0.513 62.754 63.200 0.112 0.000 0.852 343 S HN 0.655 nan 8.310 nan 0.000 0.457 344 A N 1.053 123.914 122.820 0.069 0.000 1.898 344 A HA -0.031 4.290 4.320 0.001 0.000 0.216 344 A C 1.033 178.635 177.584 0.029 0.000 1.181 344 A CA 0.866 52.907 52.037 0.006 0.000 0.620 344 A CB -0.803 18.124 19.000 -0.121 0.000 0.819 344 A HN 0.608 nan 8.150 nan 0.000 0.442 345 H N -1.087 117.957 119.070 -0.043 0.000 2.871 345 H HA 0.255 4.811 4.556 0.000 0.000 0.355 345 H C 0.953 176.306 175.328 0.041 0.000 1.092 345 H CA 0.885 56.905 56.048 -0.046 0.000 1.420 345 H CB 0.462 30.214 29.762 -0.017 0.000 1.400 345 H HN 0.411 nan 8.280 nan 0.000 0.604 346 E N 1.241 121.570 120.200 0.214 0.000 3.968 346 E HA -0.277 4.074 4.350 0.001 0.000 0.170 346 E C 1.730 178.428 176.600 0.163 0.000 1.077 346 E CA 1.532 58.114 56.400 0.302 0.000 2.595 346 E CB -1.703 28.134 29.700 0.229 0.000 1.641 346 E HN 0.370 nan 8.360 nan 0.000 0.542 347 V N 1.605 121.590 119.914 0.119 0.000 2.332 347 V HA -0.229 3.891 4.120 0.001 0.000 0.248 347 V C 2.229 178.233 176.094 -0.150 0.000 1.055 347 V CA 2.636 64.937 62.300 0.001 0.000 1.038 347 V CB -0.547 31.291 31.823 0.025 0.000 0.651 347 V HN 0.333 nan 8.190 nan 0.000 0.450 348 S N -1.782 113.879 115.700 -0.065 0.000 2.453 348 S HA -0.123 4.347 4.470 0.001 0.000 0.231 348 S C 1.837 176.442 174.600 0.009 0.000 1.005 348 S CA 0.535 58.767 58.200 0.053 0.000 0.949 348 S CB -0.371 62.890 63.200 0.101 0.000 0.774 348 S HN 0.634 nan 8.310 nan 0.000 0.510 349 H N 1.214 120.204 119.070 -0.132 0.000 2.387 349 H HA -0.031 4.525 4.556 0.001 0.000 0.299 349 H C 2.471 177.348 175.328 -0.752 0.000 1.099 349 H CA 1.338 57.230 56.048 -0.260 0.000 1.315 349 H CB -0.771 28.916 29.762 -0.124 0.000 1.380 349 H HN 0.474 nan 8.280 nan 0.000 0.513 350 G N -0.033 108.014 108.800 -1.256 0.000 2.404 350 G HA2 -0.244 3.716 3.960 0.001 0.000 0.215 350 G HA3 -0.244 3.716 3.960 0.001 0.000 0.215 350 G C 1.716 176.219 174.900 -0.660 0.000 1.174 350 G CA 0.442 44.438 45.100 -1.841 0.000 0.780 350 G HN 0.367 nan 8.290 nan 0.000 0.537 351 F N 2.231 121.861 119.950 -0.533 0.000 2.091 351 F HA -0.162 4.366 4.527 0.001 0.000 0.299 351 F C 2.837 178.495 175.800 -0.237 0.000 1.103 351 F CA 2.297 60.097 58.000 -0.333 0.000 1.228 351 F CB -0.565 38.308 39.000 -0.211 0.000 0.984 351 F HN 0.118 nan 8.300 nan 0.000 0.477 352 T N -0.224 114.285 114.554 -0.076 0.000 2.708 352 T HA -0.273 4.078 4.350 0.001 0.000 0.266 352 T C 1.823 176.421 174.700 -0.170 0.000 1.037 352 T CA 1.666 63.674 62.100 -0.153 0.000 1.146 352 T CB -0.460 68.420 68.868 0.021 0.000 0.865 352 T HN 0.485 nan 8.240 nan 0.000 0.435 353 E N 0.812 120.938 120.200 -0.123 0.000 2.118 353 E HA -0.191 4.159 4.350 0.001 0.000 0.195 353 E C 1.923 178.478 176.600 -0.075 0.000 0.992 353 E CA 1.125 57.512 56.400 -0.021 0.000 0.804 353 E CB -0.007 29.781 29.700 0.146 0.000 0.741 353 E HN 0.558 nan 8.360 nan 0.000 0.458 354 Q N -0.667 119.016 119.800 -0.195 0.000 2.360 354 Q HA 0.103 4.443 4.340 0.001 0.000 0.202 354 Q C 0.750 176.560 176.000 -0.317 0.000 0.915 354 Q CA -0.108 55.561 55.803 -0.222 0.000 0.943 354 Q CB 0.519 29.098 28.738 -0.265 0.000 1.064 354 Q HN 0.267 nan 8.270 nan 0.000 0.511 355 N N -0.519 117.947 118.700 -0.390 0.000 2.599 355 N HA -0.008 4.732 4.740 0.001 0.000 0.147 355 N C 1.580 176.951 175.510 -0.232 0.000 1.447 355 N CA 0.861 53.667 53.050 -0.407 0.000 1.107 355 N CB -0.356 37.692 38.487 -0.731 0.000 1.169 355 N HN 0.019 nan 8.380 nan 0.000 0.388 356 S N 0.210 115.794 115.700 -0.194 0.000 2.399 356 S HA 0.009 4.479 4.470 0.001 0.000 0.231 356 S C 1.476 176.064 174.600 -0.020 0.000 1.022 356 S CA 1.434 59.610 58.200 -0.040 0.000 0.983 356 S CB -0.663 62.606 63.200 0.115 0.000 0.803 356 S HN 0.760 nan 8.310 nan 0.000 0.480 357 G N 1.276 110.051 108.800 -0.042 0.000 2.198 357 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 357 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 357 G C -0.045 174.871 174.900 0.026 0.000 1.025 357 G CA 0.214 45.312 45.100 -0.005 0.000 0.769 357 G HN 0.615 nan 8.290 nan 0.000 0.507 358 L N -0.224 121.017 121.223 0.031 0.000 2.678 358 L HA 0.005 4.346 4.340 0.001 0.000 0.285 358 L C 1.532 178.439 176.870 0.062 0.000 1.233 358 L CA 0.223 55.078 54.840 0.026 0.000 0.920 358 L CB 0.231 42.294 42.059 0.007 0.000 1.176 358 L HN 0.238 nan 8.230 nan 0.000 0.495 359 I N 3.830 124.424 120.570 0.040 0.000 2.648 359 I HA -0.143 4.028 4.170 0.001 0.000 0.284 359 I C 0.275 176.456 176.117 0.106 0.000 1.153 359 I CA 0.174 61.514 61.300 0.067 0.000 1.426 359 I CB 0.339 38.354 38.000 0.026 0.000 1.381 359 I HN 0.441 nan 8.210 nan 0.000 0.571 360 Y N 7.148 127.451 120.300 0.005 0.000 2.971 360 Y HA 0.236 4.786 4.550 0.000 0.000 0.384 360 Y C -0.212 175.686 175.900 -0.004 0.000 1.166 360 Y CA -0.052 58.047 58.100 -0.002 0.000 1.973 360 Y CB -0.511 37.946 38.460 -0.006 0.000 2.082 360 Y HN 0.590 nan 8.280 nan 0.000 0.420 361 N N 0.540 119.175 118.700 -0.109 0.000 2.928 361 N HA 0.466 5.207 4.740 0.001 0.000 0.247 361 N C -0.197 175.264 175.510 -0.081 0.000 1.141 361 N CA 0.493 53.476 53.050 -0.110 0.000 0.977 361 N CB 0.893 39.360 38.487 -0.033 0.000 1.663 361 N HN 0.589 nan 8.380 nan 0.000 0.509 362 G N 2.258 111.028 108.800 -0.050 0.000 2.569 362 G HA2 -0.314 3.646 3.960 0.001 0.000 0.259 362 G HA3 -0.314 3.646 3.960 0.001 0.000 0.259 362 G C 0.530 175.359 174.900 -0.118 0.000 1.263 362 G CA 0.459 45.551 45.100 -0.012 0.000 0.928 362 G HN 0.665 nan 8.290 nan 0.000 0.572 363 K N 1.262 121.409 120.400 -0.421 0.000 2.025 363 K HA -0.042 4.278 4.320 0.001 0.000 0.207 363 K C -0.199 176.257 176.600 -0.239 0.000 1.049 363 K CA 1.886 57.720 56.287 -0.754 0.000 0.933 363 K CB -0.738 30.840 32.500 -1.536 0.000 0.714 363 K HN 0.306 nan 8.250 nan 0.000 0.438 364 P HA -0.173 nan 4.420 nan 0.000 0.216 364 P C 1.287 178.565 177.300 -0.038 0.000 1.150 364 P CA 1.677 64.710 63.100 -0.112 0.000 0.843 364 P CB -0.222 31.415 31.700 -0.106 0.000 0.787 365 G N -0.504 108.270 108.800 -0.043 0.000 2.408 365 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 365 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 365 G C 1.806 176.687 174.900 -0.032 0.000 1.150 365 G CA 0.840 45.903 45.100 -0.062 0.000 0.776 365 G HN 0.355 nan 8.290 nan 0.000 0.542 366 G N 0.881 109.728 108.800 0.078 0.000 2.418 366 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 366 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 366 G C 1.733 176.695 174.900 0.103 0.000 1.158 366 G CA 1.070 46.278 45.100 0.179 0.000 0.771 366 G HN 0.405 nan 8.290 nan 0.000 0.545 367 L N 1.310 122.586 121.223 0.089 0.000 2.046 367 L HA -0.016 4.325 4.340 0.001 0.000 0.208 367 L C 2.274 179.086 176.870 -0.096 0.000 1.077 367 L CA 2.155 56.852 54.840 -0.239 0.000 0.747 367 L CB -0.725 41.014 42.059 -0.533 0.000 0.896 367 L HN 0.243 nan 8.230 nan 0.000 0.432 368 N N 0.236 118.947 118.700 0.018 0.000 2.084 368 N HA -0.171 4.569 4.740 0.001 0.000 0.190 368 N C 1.771 177.442 175.510 0.268 0.000 1.030 368 N CA 1.771 54.928 53.050 0.178 0.000 0.849 368 N CB -0.167 38.469 38.487 0.247 0.000 1.012 368 N HN 0.486 nan 8.380 nan 0.000 0.423 369 A N 0.561 123.517 122.820 0.227 0.000 1.930 369 A HA 0.111 4.431 4.320 0.001 0.000 0.217 369 A C 2.430 180.105 177.584 0.152 0.000 1.175 369 A CA 1.904 54.066 52.037 0.208 0.000 0.627 369 A CB -0.990 17.905 19.000 -0.174 0.000 0.815 369 A HN 0.458 nan 8.150 nan 0.000 0.443 370 A N -0.943 121.941 122.820 0.107 0.000 1.858 370 A HA -0.087 4.233 4.320 0.001 0.000 0.216 370 A C 2.044 179.671 177.584 0.072 0.000 1.190 370 A CA 1.615 53.713 52.037 0.100 0.000 0.617 370 A CB -0.849 18.200 19.000 0.082 0.000 0.827 370 A HN 0.700 nan 8.150 nan 0.000 0.443 371 F N 1.343 121.285 119.950 -0.013 0.000 2.154 371 F HA -0.211 4.316 4.527 0.001 0.000 0.301 371 F C 2.515 178.280 175.800 -0.058 0.000 1.087 371 F CA 1.923 59.944 58.000 0.035 0.000 1.274 371 F CB -0.225 38.887 39.000 0.187 0.000 1.009 371 F HN 0.197 nan 8.300 nan 0.000 0.485 372 S N -0.127 115.468 115.700 -0.175 0.000 2.383 372 S HA -0.166 4.304 4.470 0.001 0.000 0.227 372 S C 1.537 175.917 174.600 -0.367 0.000 1.026 372 S CA 1.245 59.114 58.200 -0.552 0.000 0.981 372 S CB -0.356 61.983 63.200 -1.434 0.000 0.818 372 S HN 0.434 nan 8.310 nan 0.000 0.472 373 D N 1.549 121.883 120.400 -0.110 0.000 2.117 373 D HA -0.028 4.613 4.640 0.001 0.000 0.198 373 D C 1.881 178.101 176.300 -0.133 0.000 0.982 373 D CA 0.964 54.992 54.000 0.046 0.000 0.828 373 D CB -0.295 40.597 40.800 0.154 0.000 0.967 373 D HN 0.376 nan 8.370 nan 0.000 0.464 374 M N 0.473 119.873 119.600 -0.334 0.000 2.108 374 M HA -0.168 4.313 4.480 0.001 0.000 0.261 374 M C 2.299 178.206 176.300 -0.654 0.000 1.066 374 M CA 1.660 56.529 55.300 -0.718 0.000 1.107 374 M CB -0.276 31.664 32.600 -1.099 0.000 1.356 374 M HN -0.019 nan 8.290 nan 0.000 0.406 375 A N 0.477 122.869 122.820 -0.714 0.000 1.969 375 A HA 0.009 4.329 4.320 0.001 0.000 0.218 375 A C 2.368 179.584 177.584 -0.613 0.000 1.169 375 A CA 1.716 53.166 52.037 -0.978 0.000 0.635 375 A CB -1.422 17.199 19.000 -0.631 0.000 0.810 375 A HN 0.558 nan 8.150 nan 0.000 0.445 376 G N -0.263 108.332 108.800 -0.343 0.000 2.418 376 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 376 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 376 G C 1.372 176.144 174.900 -0.214 0.000 1.158 376 G CA 0.988 45.961 45.100 -0.212 0.000 0.771 376 G HN 0.490 nan 8.290 nan 0.000 0.545 377 E N 0.954 121.044 120.200 -0.182 0.000 2.106 377 E HA -0.019 4.331 4.350 0.001 0.000 0.192 377 E C 2.916 179.443 176.600 -0.122 0.000 0.984 377 E CA 0.901 57.209 56.400 -0.153 0.000 0.806 377 E CB -0.561 29.090 29.700 -0.081 0.000 0.750 377 E HN 0.366 nan 8.360 nan 0.000 0.458 378 A N 1.791 124.476 122.820 -0.225 0.000 1.908 378 A HA -0.134 4.186 4.320 0.001 0.000 0.218 378 A C 2.455 179.963 177.584 -0.128 0.000 1.181 378 A CA 2.198 54.129 52.037 -0.176 0.000 0.627 378 A CB -0.623 17.882 19.000 -0.826 0.000 0.818 378 A HN 0.274 nan 8.150 nan 0.000 0.445 379 A N -0.336 122.296 122.820 -0.314 0.000 1.902 379 A HA -0.174 4.146 4.320 0.001 0.000 0.217 379 A C 1.918 179.453 177.584 -0.082 0.000 1.181 379 A CA 1.677 53.564 52.037 -0.251 0.000 0.623 379 A CB -0.544 18.286 19.000 -0.283 0.000 0.818 379 A HN 0.648 nan 8.150 nan 0.000 0.443 380 E N -1.398 118.747 120.200 -0.093 0.000 2.058 380 E HA -0.197 4.153 4.350 0.001 0.000 0.194 380 E C 1.783 178.395 176.600 0.020 0.000 0.997 380 E CA 1.378 57.739 56.400 -0.066 0.000 0.801 380 E CB -0.299 29.337 29.700 -0.107 0.000 0.746 380 E HN 0.678 nan 8.360 nan 0.000 0.450 381 F N 0.472 120.402 119.950 -0.034 0.000 2.126 381 F HA -0.284 4.244 4.527 0.001 0.000 0.299 381 F C 2.286 178.180 175.800 0.158 0.000 1.096 381 F CA 1.583 59.617 58.000 0.058 0.000 1.255 381 F CB -0.314 38.754 39.000 0.113 0.000 0.997 381 F HN 0.042 nan 8.300 nan 0.000 0.479 382 Y N 0.248 120.688 120.300 0.233 0.000 2.097 382 Y HA -0.336 4.214 4.550 0.001 0.000 0.282 382 Y C 2.599 178.475 175.900 -0.040 0.000 1.152 382 Y CA 2.401 60.554 58.100 0.088 0.000 1.136 382 Y CB -0.576 37.683 38.460 -0.335 0.000 0.975 382 Y HN 0.184 nan 8.280 nan 0.000 0.498 383 M N 0.133 119.697 119.600 -0.060 0.000 2.132 383 M HA -0.158 4.322 4.480 0.001 0.000 0.263 383 M C 1.604 177.839 176.300 -0.109 0.000 1.065 383 M CA 2.367 57.614 55.300 -0.088 0.000 1.122 383 M CB -0.020 32.602 32.600 0.037 0.000 1.365 383 M HN 0.409 nan 8.290 nan 0.000 0.411 384 K N -2.013 118.312 120.400 -0.124 0.000 2.477 384 K HA 0.273 4.593 4.320 0.001 0.000 0.208 384 K C 0.781 177.239 176.600 -0.238 0.000 1.117 384 K CA 0.644 56.854 56.287 -0.128 0.000 1.039 384 K CB 0.682 33.155 32.500 -0.045 0.000 0.937 384 K HN 0.348 nan 8.250 nan 0.000 0.570 385 G N 1.285 109.820 108.800 -0.441 0.000 2.148 385 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 385 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 385 G C -0.090 174.422 174.900 -0.646 0.000 0.981 385 G CA 0.543 45.202 45.100 -0.736 0.000 0.670 385 G HN 0.865 nan 8.290 nan 0.000 0.528 386 S N -0.774 114.723 115.700 -0.337 0.000 2.588 386 S HA 0.768 5.238 4.470 0.001 0.000 0.269 386 S C -1.018 173.572 174.600 -0.016 0.000 1.157 386 S CA -0.001 58.168 58.200 -0.051 0.000 0.824 386 S CB 2.396 65.574 63.200 -0.037 0.000 1.126 386 S HN 1.458 nan 8.310 nan 0.000 0.464 387 N N -0.430 118.231 118.700 -0.066 0.000 2.825 387 N HA 0.369 5.109 4.740 0.001 0.000 0.253 387 N C -1.360 173.916 175.510 -0.390 0.000 1.426 387 N CA -0.512 52.393 53.050 -0.243 0.000 0.851 387 N CB 1.469 39.752 38.487 -0.341 0.000 1.470 387 N HN 0.687 nan 8.380 nan 0.000 0.517 388 D N -1.692 118.496 120.400 -0.354 0.000 2.433 388 D HA 0.097 4.737 4.640 0.001 0.000 0.211 388 D C -0.230 176.048 176.300 -0.036 0.000 1.114 388 D CA -0.254 53.648 54.000 -0.162 0.000 0.837 388 D CB -0.458 40.327 40.800 -0.026 0.000 0.984 388 D HN 0.773 nan 8.370 nan 0.000 0.505 389 W N 0.208 121.579 121.300 0.118 0.000 3.207 389 W HA -0.231 4.430 4.660 0.000 0.000 0.291 389 W C -0.624 175.915 176.519 0.034 0.000 1.105 389 W CA -0.256 57.157 57.345 0.112 0.000 0.612 389 W CB -2.169 27.370 29.460 0.133 0.000 2.140 389 W HN 0.023 nan 8.180 nan 0.000 1.420 390 L N 0.688 121.973 121.223 0.103 0.000 2.287 390 L HA 0.557 4.897 4.340 0.001 0.000 0.287 390 L C 0.530 177.350 176.870 -0.082 0.000 1.022 390 L CA -1.182 53.631 54.840 -0.045 0.000 0.814 390 L CB 0.954 42.979 42.059 -0.057 0.000 1.217 390 L HN -0.307 nan 8.230 nan 0.000 0.420 391 V N 2.852 122.685 119.914 -0.136 0.000 2.432 391 V HA 0.328 4.448 4.120 0.001 0.000 0.271 391 V C 1.159 177.194 176.094 -0.098 0.000 1.046 391 V CA 0.473 62.726 62.300 -0.078 0.000 0.945 391 V CB 0.810 32.613 31.823 -0.033 0.000 0.992 391 V HN 1.081 nan 8.190 nan 0.000 0.471 392 G N 4.185 112.962 108.800 -0.037 0.000 2.179 392 G HA2 -0.364 3.597 3.960 0.001 0.000 0.257 392 G HA3 -0.364 3.597 3.960 0.001 0.000 0.257 392 G C 1.116 176.083 174.900 0.112 0.000 1.010 392 G CA 0.817 45.941 45.100 0.040 0.000 0.736 392 G HN 0.844 nan 8.290 nan 0.000 0.513 393 K N -0.036 120.386 120.400 0.037 0.000 2.077 393 K HA -0.234 4.087 4.320 0.001 0.000 0.213 393 K C 1.876 178.596 176.600 0.199 0.000 1.051 393 K CA 2.134 58.481 56.287 0.100 0.000 0.929 393 K CB -0.215 32.314 32.500 0.049 0.000 0.715 393 K HN 0.338 nan 8.250 nan 0.000 0.451 394 D N 0.292 120.781 120.400 0.147 0.000 2.218 394 D HA -0.135 4.505 4.640 0.001 0.000 0.204 394 D C 1.525 177.963 176.300 0.229 0.000 0.976 394 D CA 1.388 55.479 54.000 0.151 0.000 0.853 394 D CB -0.020 40.841 40.800 0.102 0.000 0.939 394 D HN 0.562 nan 8.370 nan 0.000 0.481 395 I N -4.000 116.763 120.570 0.322 0.000 4.081 395 I HA 0.266 4.436 4.170 0.001 0.000 0.333 395 I C -0.191 176.302 176.117 0.627 0.000 1.413 395 I CA -0.730 60.847 61.300 0.462 0.000 1.110 395 I CB -0.208 37.978 38.000 0.309 0.000 1.082 395 I HN -0.293 nan 8.210 nan 0.000 0.402 396 F N 3.397 123.566 119.950 0.364 0.000 2.385 396 F HA 0.528 5.055 4.527 0.000 0.000 0.360 396 F C 0.619 176.495 175.800 0.127 0.000 1.122 396 F CA -0.687 57.440 58.000 0.212 0.000 1.090 396 F CB 0.736 39.820 39.000 0.141 0.000 1.150 396 F HN -0.116 nan 8.300 nan 0.000 0.472 397 K N 4.857 124.980 120.400 -0.462 0.000 2.382 397 K HA 0.455 4.775 4.320 0.001 0.000 0.275 397 K C 0.561 176.991 176.600 -0.284 0.000 1.009 397 K CA 0.631 56.658 56.287 -0.433 0.000 0.970 397 K CB 0.323 32.416 32.500 -0.678 0.000 0.934 397 K HN 1.020 nan 8.250 nan 0.000 0.479 398 G N 2.345 111.126 108.800 -0.033 0.000 2.681 398 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 398 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 398 G C -0.546 174.450 174.900 0.160 0.000 1.353 398 G CA -0.445 44.675 45.100 0.034 0.000 0.872 398 G HN 0.747 nan 8.290 nan 0.000 0.557 399 N N 1.127 119.925 118.700 0.163 0.000 2.497 399 N HA 0.602 5.342 4.740 0.001 0.000 0.268 399 N C 0.763 176.461 175.510 0.313 0.000 1.171 399 N CA 2.437 55.609 53.050 0.204 0.000 0.948 399 N CB 0.765 39.339 38.487 0.144 0.000 1.069 399 N HN 2.334 nan 8.380 nan 0.000 0.460 400 G N 0.948 109.933 108.800 0.309 0.000 2.362 400 G HA2 0.451 4.411 3.960 0.001 0.000 0.517 400 G HA3 0.451 4.411 3.960 0.001 0.000 0.517 400 G C -1.491 173.475 174.900 0.111 0.000 1.256 400 G CA -0.324 44.962 45.100 0.310 0.000 1.027 400 G HN 0.999 nan 8.290 nan 0.000 0.491 401 A N -1.853 120.712 122.820 -0.426 0.000 2.569 401 A HA 0.878 5.198 4.320 0.001 0.000 0.290 401 A C 0.872 177.591 177.584 -1.441 0.000 1.136 401 A CA 0.463 52.003 52.037 -0.827 0.000 0.710 401 A CB 1.395 20.012 19.000 -0.639 0.000 1.303 401 A HN 2.139 nan 8.150 nan 0.000 0.413 402 L N 0.011 120.635 121.223 -1.000 0.000 2.017 402 L HA 0.131 4.472 4.340 0.001 0.000 0.208 402 L C 0.963 177.604 176.870 -0.382 0.000 1.073 402 L CA 1.991 56.478 54.840 -0.587 0.000 0.745 402 L CB -0.392 41.642 42.059 -0.041 0.000 0.894 402 L HN 0.711 nan 8.230 nan 0.000 0.432 403 R N -2.599 117.664 120.500 -0.395 0.000 2.837 403 R HA 0.393 4.733 4.340 0.001 0.000 0.271 403 R C -1.638 174.388 176.300 -0.456 0.000 0.993 403 R CA -0.668 55.287 56.100 -0.243 0.000 0.931 403 R CB 1.337 31.648 30.300 0.018 0.000 1.206 403 R HN -0.105 nan 8.270 nan 0.000 0.474 404 Y N 1.472 121.785 120.300 0.020 0.000 2.555 404 Y HA 0.265 4.815 4.550 0.000 0.000 0.326 404 Y C 1.050 176.963 175.900 0.021 0.000 0.984 404 Y CA -0.507 57.605 58.100 0.020 0.000 1.298 404 Y CB 1.286 39.734 38.460 -0.020 0.000 1.094 404 Y HN 0.434 nan 8.280 nan 0.000 0.500 405 M N 0.799 120.506 119.600 0.178 0.000 2.319 405 M HA -0.134 4.347 4.480 0.001 0.000 0.265 405 M C 1.626 177.862 176.300 -0.107 0.000 1.068 405 M CA 1.040 56.423 55.300 0.139 0.000 1.118 405 M CB -0.063 32.738 32.600 0.335 0.000 1.395 405 M HN 0.630 nan 8.290 nan 0.000 0.435 406 N N 0.059 118.597 118.700 -0.270 0.000 2.512 406 N HA -0.122 4.618 4.740 0.001 0.000 0.183 406 N C 0.032 175.232 175.510 -0.518 0.000 1.073 406 N CA 1.005 53.496 53.050 -0.931 0.000 0.911 406 N CB -0.274 37.658 38.487 -0.926 0.000 0.964 406 N HN 0.262 nan 8.380 nan 0.000 0.447 407 N N -0.738 117.849 118.700 -0.189 0.000 2.732 407 N HA 0.288 5.028 4.740 0.001 0.000 0.230 407 N C -2.502 172.994 175.510 -0.024 0.000 1.487 407 N CA -1.175 51.803 53.050 -0.121 0.000 0.765 407 N CB 1.016 39.423 38.487 -0.134 0.000 1.384 407 N HN -0.219 nan 8.380 nan 0.000 0.530 408 P HA -0.141 nan 4.420 nan 0.000 0.216 408 P C 1.253 178.590 177.300 0.061 0.000 1.150 408 P CA 1.647 64.791 63.100 0.072 0.000 0.843 408 P CB 0.087 31.820 31.700 0.054 0.000 0.787 409 T N -3.382 111.172 114.554 0.001 0.000 3.025 409 T HA -0.197 4.153 4.350 0.001 0.000 0.270 409 T C 1.884 176.548 174.700 -0.059 0.000 1.126 409 T CA 0.855 62.942 62.100 -0.022 0.000 1.105 409 T CB -0.932 67.916 68.868 -0.032 0.000 0.884 409 T HN 0.164 nan 8.240 nan 0.000 0.522 410 Q N 1.765 121.497 119.800 -0.113 0.000 2.234 410 Q HA -0.193 4.147 4.340 0.001 0.000 0.206 410 Q C 1.653 177.519 176.000 -0.223 0.000 0.980 410 Q CA 1.817 57.444 55.803 -0.293 0.000 0.869 410 Q CB -0.249 28.091 28.738 -0.663 0.000 0.912 410 Q HN 0.818 nan 8.270 nan 0.000 0.436 411 D N -2.023 118.397 120.400 0.033 0.000 2.363 411 D HA 0.015 4.656 4.640 0.001 0.000 0.226 411 D C 1.157 177.477 176.300 0.032 0.000 1.020 411 D CA 0.954 55.045 54.000 0.152 0.000 0.892 411 D CB -0.065 40.894 40.800 0.265 0.000 0.900 411 D HN 0.401 nan 8.370 nan 0.000 0.531 412 G N 0.545 109.327 108.800 -0.029 0.000 2.253 412 G HA2 -0.372 3.589 3.960 0.001 0.000 0.251 412 G HA3 -0.372 3.589 3.960 0.001 0.000 0.251 412 G C 1.369 176.201 174.900 -0.113 0.000 0.998 412 G CA 0.343 45.410 45.100 -0.055 0.000 0.621 412 G HN 0.488 nan 8.290 nan 0.000 0.524 413 R N -0.464 119.921 120.500 -0.192 0.000 2.646 413 R HA 0.273 4.613 4.340 0.001 0.000 0.226 413 R C 0.880 176.964 176.300 -0.361 0.000 0.928 413 R CA 0.444 56.294 56.100 -0.415 0.000 1.010 413 R CB 0.326 30.064 30.300 -0.935 0.000 1.516 413 R HN 0.252 nan 8.270 nan 0.000 0.621 414 S N 1.868 117.488 115.700 -0.135 0.000 2.600 414 S HA 0.318 4.789 4.470 0.001 0.000 0.265 414 S C 0.407 175.045 174.600 0.064 0.000 1.325 414 S CA -0.445 57.807 58.200 0.087 0.000 1.002 414 S CB 0.619 63.936 63.200 0.195 0.000 0.921 414 S HN 0.228 nan 8.310 nan 0.000 0.554 415 I N -0.875 119.761 120.570 0.109 0.000 2.863 415 I HA 0.625 4.795 4.170 0.001 0.000 0.311 415 I C -0.199 175.951 176.117 0.055 0.000 1.026 415 I CA -0.895 60.457 61.300 0.087 0.000 1.077 415 I CB 1.582 39.666 38.000 0.139 0.000 1.262 415 I HN 0.533 nan 8.210 nan 0.000 0.461 416 D N 0.612 121.029 120.400 0.028 0.000 2.563 416 D HA 0.205 4.845 4.640 0.001 0.000 0.237 416 D C -0.482 175.803 176.300 -0.025 0.000 1.282 416 D CA -0.132 53.860 54.000 -0.014 0.000 0.816 416 D CB 0.030 40.812 40.800 -0.029 0.000 1.066 416 D HN 0.589 nan 8.370 nan 0.000 0.501 417 N N 0.822 119.534 118.700 0.020 0.000 2.324 417 N HA 0.025 4.765 4.740 0.001 0.000 0.285 417 N C 0.163 175.750 175.510 0.128 0.000 1.076 417 N CA -0.224 52.847 53.050 0.035 0.000 0.864 417 N CB 2.232 40.740 38.487 0.034 0.000 1.632 417 N HN -0.009 nan 8.380 nan 0.000 0.478 418 Q N 1.266 121.160 119.800 0.156 0.000 2.234 418 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 418 Q C 1.208 177.382 176.000 0.290 0.000 0.980 418 Q CA 2.169 58.185 55.803 0.355 0.000 0.869 418 Q CB 0.128 29.077 28.738 0.351 0.000 0.912 418 Q HN 0.691 nan 8.270 nan 0.000 0.436 419 S N -0.878 114.931 115.700 0.182 0.000 2.474 419 S HA -0.068 4.403 4.470 0.001 0.000 0.235 419 S C 0.928 175.629 174.600 0.169 0.000 0.997 419 S CA 1.091 59.380 58.200 0.148 0.000 0.949 419 S CB -0.224 63.033 63.200 0.095 0.000 0.766 419 S HN 0.481 nan 8.310 nan 0.000 0.517 420 N N -0.228 118.590 118.700 0.197 0.000 2.336 420 N HA 0.190 4.931 4.740 0.001 0.000 0.189 420 N C -0.222 175.437 175.510 0.248 0.000 1.113 420 N CA -0.267 52.900 53.050 0.195 0.000 0.858 420 N CB 0.074 38.649 38.487 0.148 0.000 0.970 420 N HN 0.486 nan 8.380 nan 0.000 0.471 421 Y N 1.913 122.304 120.300 0.151 0.000 2.397 421 Y HA 0.145 4.695 4.550 0.000 0.000 0.335 421 Y C -0.450 175.501 175.900 0.085 0.000 1.213 421 Y CA -0.579 57.562 58.100 0.069 0.000 1.391 421 Y CB 0.220 38.703 38.460 0.039 0.000 1.293 421 Y HN 0.042 nan 8.280 nan 0.000 0.557 422 Y N 0.089 119.904 120.300 -0.809 0.000 2.588 422 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 422 Y C -0.669 174.645 175.900 -0.977 0.000 1.065 422 Y CA -1.774 55.938 58.100 -0.646 0.000 1.038 422 Y CB 0.466 38.764 38.460 -0.270 0.000 1.297 422 Y HN 0.455 nan 8.280 nan 0.000 0.467 423 S N 1.261 116.789 115.700 -0.287 0.000 2.525 423 S HA 0.398 4.868 4.470 0.001 0.000 0.285 423 S C 1.060 175.644 174.600 -0.027 0.000 1.283 423 S CA 0.995 59.110 58.200 -0.142 0.000 1.072 423 S CB 0.144 63.355 63.200 0.019 0.000 0.867 423 S HN 1.684 nan 8.310 nan 0.000 0.492 424 G N 2.923 111.671 108.800 -0.087 0.000 2.232 424 G HA2 -0.245 3.716 3.960 0.001 0.000 0.226 424 G HA3 -0.245 3.716 3.960 0.001 0.000 0.226 424 G C 0.147 174.997 174.900 -0.083 0.000 0.996 424 G CA -0.010 45.094 45.100 0.007 0.000 0.626 424 G HN 0.660 nan 8.290 nan 0.000 0.509 425 M N 2.205 121.508 119.600 -0.495 0.000 2.252 425 M HA 0.377 4.858 4.480 0.001 0.000 0.348 425 M C 0.418 176.644 176.300 -0.122 0.000 1.334 425 M CA 0.032 55.042 55.300 -0.483 0.000 1.071 425 M CB 0.220 32.290 32.600 -0.884 0.000 1.763 425 M HN 0.271 nan 8.290 nan 0.000 0.452 426 D N 2.953 123.349 120.400 -0.007 0.000 2.506 426 D HA -0.018 4.623 4.640 0.001 0.000 0.234 426 D C 1.403 177.645 176.300 -0.097 0.000 1.143 426 D CA 0.290 54.231 54.000 -0.100 0.000 0.871 426 D CB 0.951 41.558 40.800 -0.323 0.000 1.190 426 D HN 0.505 nan 8.370 nan 0.000 0.459 427 V N 1.712 121.511 119.914 -0.191 0.000 2.469 427 V HA -0.229 3.892 4.120 0.001 0.000 0.251 427 V C 1.205 177.154 176.094 -0.240 0.000 1.064 427 V CA 1.524 63.678 62.300 -0.244 0.000 1.066 427 V CB -1.014 30.490 31.823 -0.532 0.000 0.667 427 V HN 0.638 nan 8.190 nan 0.000 0.461 428 H N -1.885 117.138 119.070 -0.078 0.000 2.524 428 H HA 0.291 4.847 4.556 0.001 0.000 0.280 428 H C 1.237 176.582 175.328 0.029 0.000 1.018 428 H CA 0.719 56.763 56.048 -0.007 0.000 1.165 428 H CB 0.055 29.818 29.762 0.001 0.000 1.411 428 H HN 0.514 nan 8.280 nan 0.000 0.569 429 Y N -0.885 119.513 120.300 0.164 0.000 2.594 429 Y HA 0.002 4.553 4.550 0.001 0.000 0.283 429 Y C 2.508 178.487 175.900 0.132 0.000 1.140 429 Y CA 0.470 58.649 58.100 0.131 0.000 1.261 429 Y CB -0.475 38.041 38.460 0.092 0.000 1.358 429 Y HN 0.183 nan 8.280 nan 0.000 0.513 430 S N 0.082 115.974 115.700 0.320 0.000 2.469 430 S HA -0.160 4.311 4.470 0.001 0.000 0.238 430 S C 1.973 176.718 174.600 0.241 0.000 0.998 430 S CA 1.050 59.487 58.200 0.396 0.000 0.957 430 S CB -0.950 62.626 63.200 0.626 0.000 0.764 430 S HN 0.441 nan 8.310 nan 0.000 0.514 431 S N 1.569 117.371 115.700 0.169 0.000 2.440 431 S HA 0.007 4.477 4.470 0.001 0.000 0.238 431 S C 1.991 176.627 174.600 0.060 0.000 1.010 431 S CA 0.893 59.147 58.200 0.091 0.000 0.972 431 S CB -1.448 61.830 63.200 0.131 0.000 0.774 431 S HN 0.671 nan 8.310 nan 0.000 0.501 432 G N 1.372 110.227 108.800 0.092 0.000 2.462 432 G HA2 -0.124 3.836 3.960 0.001 0.000 0.220 432 G HA3 -0.124 3.836 3.960 0.001 0.000 0.220 432 G C 1.345 176.224 174.900 -0.034 0.000 1.121 432 G CA 0.968 46.106 45.100 0.063 0.000 0.758 432 G HN 0.502 nan 8.290 nan 0.000 0.559 433 V N -0.532 119.292 119.914 -0.151 0.000 2.261 433 V HA -0.173 3.947 4.120 0.001 0.000 0.246 433 V C 2.291 178.184 176.094 -0.335 0.000 1.047 433 V CA 1.554 63.667 62.300 -0.312 0.000 1.015 433 V CB -0.677 30.764 31.823 -0.636 0.000 0.642 433 V HN 0.422 nan 8.190 nan 0.000 0.446 434 Y N 0.552 120.602 120.300 -0.417 0.000 2.457 434 Y HA -0.081 4.470 4.550 0.001 0.000 0.292 434 Y C 2.503 178.379 175.900 -0.039 0.000 1.125 434 Y CA 1.113 59.062 58.100 -0.251 0.000 1.254 434 Y CB -0.197 38.078 38.460 -0.308 0.000 1.012 434 Y HN 0.297 nan 8.280 nan 0.000 0.555 435 N N 0.295 119.065 118.700 0.117 0.000 2.069 435 N HA -0.187 4.553 4.740 0.001 0.000 0.191 435 N C 1.814 177.416 175.510 0.154 0.000 1.031 435 N CA 1.396 54.549 53.050 0.173 0.000 0.852 435 N CB -0.281 38.294 38.487 0.147 0.000 1.018 435 N HN 0.145 nan 8.380 nan 0.000 0.423 436 K N 0.914 121.332 120.400 0.031 0.000 2.103 436 K HA 0.148 4.469 4.320 0.001 0.000 0.204 436 K C 1.734 178.317 176.600 -0.028 0.000 1.052 436 K CA 1.069 57.345 56.287 -0.019 0.000 0.945 436 K CB -0.486 31.971 32.500 -0.073 0.000 0.722 436 K HN 0.112 nan 8.250 nan 0.000 0.443 437 A N -0.053 122.708 122.820 -0.097 0.000 1.933 437 A HA -0.135 4.186 4.320 0.001 0.000 0.218 437 A C 2.140 179.676 177.584 -0.079 0.000 1.175 437 A CA 1.548 53.486 52.037 -0.164 0.000 0.628 437 A CB -0.848 17.941 19.000 -0.352 0.000 0.814 437 A HN 0.483 nan 8.150 nan 0.000 0.444 438 F N -0.957 118.946 119.950 -0.078 0.000 2.206 438 F HA -0.113 4.414 4.527 0.001 0.000 0.298 438 F C 2.074 177.780 175.800 -0.156 0.000 1.090 438 F CA 1.502 59.484 58.000 -0.030 0.000 1.323 438 F CB -0.556 38.522 39.000 0.129 0.000 1.028 438 F HN 0.387 nan 8.300 nan 0.000 0.492 439 Y N 1.416 121.501 120.300 -0.359 0.000 2.128 439 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 439 Y C 2.234 177.731 175.900 -0.672 0.000 1.154 439 Y CA 2.222 59.796 58.100 -0.878 0.000 1.149 439 Y CB -0.871 37.088 38.460 -0.834 0.000 0.976 439 Y HN 0.029 nan 8.280 nan 0.000 0.505 440 N N 0.544 118.974 118.700 -0.449 0.000 2.104 440 N HA -0.188 4.553 4.740 0.001 0.000 0.190 440 N C 1.805 176.975 175.510 -0.567 0.000 1.024 440 N CA 1.599 54.375 53.050 -0.456 0.000 0.853 440 N CB -0.711 37.624 38.487 -0.253 0.000 1.008 440 N HN 0.467 nan 8.380 nan 0.000 0.424 441 L N 0.909 121.777 121.223 -0.592 0.000 2.023 441 L HA 0.091 4.431 4.340 0.001 0.000 0.205 441 L C 2.058 178.472 176.870 -0.760 0.000 1.073 441 L CA 1.606 55.987 54.840 -0.765 0.000 0.745 441 L CB -1.058 40.554 42.059 -0.745 0.000 0.900 441 L HN 0.115 nan 8.230 nan 0.000 0.435 442 A N -1.126 121.264 122.820 -0.717 0.000 1.986 442 A HA -0.243 4.077 4.320 0.001 0.000 0.220 442 A C 2.130 179.522 177.584 -0.319 0.000 1.171 442 A CA 2.313 54.062 52.037 -0.480 0.000 0.640 442 A CB -1.377 17.339 19.000 -0.473 0.000 0.811 442 A HN 0.649 nan 8.150 nan 0.000 0.451 443 T N -3.616 110.632 114.554 -0.509 0.000 3.122 443 T HA 0.199 4.549 4.350 0.001 0.000 0.250 443 T C 0.502 175.039 174.700 -0.271 0.000 1.067 443 T CA 0.461 62.321 62.100 -0.400 0.000 0.966 443 T CB -0.463 67.995 68.868 -0.685 0.000 1.002 443 T HN 0.174 nan 8.240 nan 0.000 0.542 444 T N 4.695 119.086 114.554 -0.271 0.000 2.884 444 T HA 0.314 4.664 4.350 0.001 0.000 0.298 444 T C -2.511 172.231 174.700 0.069 0.000 0.998 444 T CA -0.854 61.157 62.100 -0.149 0.000 1.124 444 T CB 0.800 69.479 68.868 -0.314 0.000 0.931 444 T HN 0.134 nan 8.240 nan 0.000 0.531 445 P HA 0.143 nan 4.420 nan 0.000 0.263 445 P C 1.039 178.433 177.300 0.157 0.000 1.175 445 P CA 0.985 64.137 63.100 0.086 0.000 0.761 445 P CB 0.196 31.927 31.700 0.052 0.000 0.794 446 G N 0.229 109.073 108.800 0.074 0.000 2.199 446 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 446 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 446 G C -0.386 174.434 174.900 -0.133 0.000 0.982 446 G CA -0.484 44.601 45.100 -0.025 0.000 0.632 446 G HN 0.397 nan 8.290 nan 0.000 0.529 447 W N 1.215 122.439 121.300 -0.128 0.000 2.671 447 W HA 0.639 5.299 4.660 0.000 0.000 0.360 447 W C 0.241 176.638 176.519 -0.204 0.000 1.128 447 W CA 0.262 57.479 57.345 -0.212 0.000 1.184 447 W CB 1.264 30.555 29.460 -0.281 0.000 1.415 447 W HN 0.366 nan 8.180 nan 0.000 0.604 448 D N -2.555 117.834 120.400 -0.017 0.000 2.759 448 D HA 0.297 4.938 4.640 0.001 0.000 0.321 448 D C 0.316 176.413 176.300 -0.338 0.000 1.267 448 D CA -0.664 53.221 54.000 -0.191 0.000 0.933 448 D CB 0.535 41.184 40.800 -0.250 0.000 1.431 448 D HN 0.157 nan 8.370 nan 0.000 0.504 449 T N -0.790 113.417 114.554 -0.578 0.000 2.788 449 T HA -0.193 4.157 4.350 0.001 0.000 0.268 449 T C 1.551 176.090 174.700 -0.267 0.000 1.044 449 T CA 1.932 63.814 62.100 -0.363 0.000 1.139 449 T CB -0.247 68.407 68.868 -0.356 0.000 0.867 449 T HN 0.542 nan 8.240 nan 0.000 0.454 450 Q N 1.076 120.461 119.800 -0.691 0.000 2.046 450 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 450 Q C 2.139 177.916 176.000 -0.372 0.000 0.975 450 Q CA 1.403 56.847 55.803 -0.598 0.000 0.836 450 Q CB -0.053 28.177 28.738 -0.847 0.000 0.896 450 Q HN 0.440 nan 8.270 nan 0.000 0.428 451 K N 0.189 120.407 120.400 -0.304 0.000 2.026 451 K HA -0.130 4.190 4.320 0.001 0.000 0.208 451 K C 2.159 178.753 176.600 -0.010 0.000 1.048 451 K CA 1.289 57.445 56.287 -0.218 0.000 0.929 451 K CB -0.254 32.022 32.500 -0.374 0.000 0.713 451 K HN 0.284 nan 8.250 nan 0.000 0.439 452 A N 1.019 123.914 122.820 0.126 0.000 1.902 452 A HA -0.172 4.149 4.320 0.001 0.000 0.217 452 A C 2.015 179.864 177.584 0.443 0.000 1.181 452 A CA 1.174 53.335 52.037 0.206 0.000 0.623 452 A CB -0.656 18.215 19.000 -0.216 0.000 0.818 452 A HN 0.343 nan 8.150 nan 0.000 0.443 453 F N 0.581 120.754 119.950 0.373 0.000 2.146 453 F HA -0.110 4.417 4.527 0.001 0.000 0.298 453 F C 1.929 177.816 175.800 0.145 0.000 1.096 453 F CA 1.448 59.623 58.000 0.292 0.000 1.275 453 F CB -0.260 38.861 39.000 0.203 0.000 1.008 453 F HN 0.174 nan 8.300 nan 0.000 0.480 454 I N -0.798 119.776 120.570 0.007 0.000 2.226 454 I HA -0.303 3.867 4.170 0.001 0.000 0.245 454 I C 2.276 178.347 176.117 -0.077 0.000 1.100 454 I CA 1.105 62.352 61.300 -0.087 0.000 1.374 454 I CB -0.592 37.390 38.000 -0.029 0.000 1.057 454 I HN -0.034 nan 8.210 nan 0.000 0.413 455 V N 0.420 120.356 119.914 0.036 0.000 2.295 455 V HA -0.308 3.813 4.120 0.001 0.000 0.246 455 V C 2.534 178.624 176.094 -0.007 0.000 1.049 455 V CA 1.639 63.993 62.300 0.090 0.000 1.024 455 V CB -0.482 31.475 31.823 0.223 0.000 0.648 455 V HN 0.372 nan 8.190 nan 0.000 0.447 456 M N -0.314 119.285 119.600 -0.003 0.000 2.086 456 M HA -0.132 4.348 4.480 0.001 0.000 0.261 456 M C 2.440 178.580 176.300 -0.266 0.000 1.067 456 M CA 2.270 57.551 55.300 -0.032 0.000 1.116 456 M CB -1.348 31.379 32.600 0.211 0.000 1.348 456 M HN 0.420 nan 8.290 nan 0.000 0.407 457 A N -0.116 122.538 122.820 -0.277 0.000 1.902 457 A HA -0.192 4.128 4.320 0.001 0.000 0.217 457 A C 2.346 179.810 177.584 -0.200 0.000 1.181 457 A CA 1.820 53.733 52.037 -0.207 0.000 0.623 457 A CB -0.747 17.967 19.000 -0.477 0.000 0.818 457 A HN 0.481 nan 8.150 nan 0.000 0.443 458 R N -0.371 120.003 120.500 -0.210 0.000 2.081 458 R HA -0.112 4.228 4.340 0.001 0.000 0.235 458 R C 2.306 178.373 176.300 -0.387 0.000 1.131 458 R CA 1.442 57.416 56.100 -0.210 0.000 0.960 458 R CB -0.410 29.823 30.300 -0.111 0.000 0.856 458 R HN 0.441 nan 8.270 nan 0.000 0.436 459 A N 1.396 123.935 122.820 -0.468 0.000 1.883 459 A HA -0.235 4.085 4.320 0.001 0.000 0.217 459 A C 1.985 178.893 177.584 -1.127 0.000 1.186 459 A CA 1.702 53.322 52.037 -0.696 0.000 0.624 459 A CB -0.880 17.608 19.000 -0.854 0.000 0.822 459 A HN 0.455 nan 8.150 nan 0.000 0.444 460 N N -0.175 117.730 118.700 -1.325 0.000 2.069 460 N HA -0.207 4.534 4.740 0.001 0.000 0.191 460 N C 1.922 177.161 175.510 -0.452 0.000 1.031 460 N CA 2.103 54.645 53.050 -0.846 0.000 0.852 460 N CB -0.398 37.615 38.487 -0.791 0.000 1.018 460 N HN 0.683 nan 8.380 nan 0.000 0.423 461 Q N -0.325 119.236 119.800 -0.398 0.000 2.050 461 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 461 Q C 2.128 177.921 176.000 -0.344 0.000 0.980 461 Q CA 1.276 56.876 55.803 -0.337 0.000 0.840 461 Q CB 0.055 28.654 28.738 -0.230 0.000 0.898 461 Q HN 0.413 nan 8.270 nan 0.000 0.424 462 L N -2.124 118.802 121.223 -0.495 0.000 2.316 462 L HA 0.027 4.367 4.340 0.001 0.000 0.207 462 L C 1.349 177.936 176.870 -0.472 0.000 1.070 462 L CA 0.591 55.038 54.840 -0.655 0.000 0.820 462 L CB 0.089 41.393 42.059 -1.258 0.000 0.992 462 L HN 0.223 nan 8.230 nan 0.000 0.466 463 Y N -2.567 117.676 120.300 -0.096 0.000 2.701 463 Y HA 0.164 4.714 4.550 0.000 0.000 0.275 463 Y C 0.864 176.855 175.900 0.153 0.000 1.133 463 Y CA -1.547 56.557 58.100 0.007 0.000 1.241 463 Y CB -0.334 38.130 38.460 0.006 0.000 1.389 463 Y HN -0.061 nan 8.280 nan 0.000 0.486 464 W N 2.387 123.732 121.300 0.075 0.000 2.123 464 W HA 0.403 5.063 4.660 0.000 0.000 0.351 464 W C 0.782 177.287 176.519 -0.023 0.000 1.292 464 W CA -0.421 56.928 57.345 0.007 0.000 1.263 464 W CB 0.112 29.536 29.460 -0.060 0.000 1.165 464 W HN -0.018 nan 8.180 nan 0.000 0.590 465 S N -0.761 115.054 115.700 0.192 0.000 2.638 465 S HA 0.690 5.160 4.470 0.001 0.000 0.274 465 S C 0.400 175.023 174.600 0.038 0.000 1.157 465 S CA -0.333 57.919 58.200 0.086 0.000 0.826 465 S CB 1.427 64.668 63.200 0.068 0.000 1.139 465 S HN 0.616 nan 8.310 nan 0.000 0.474 466 A N 0.892 123.724 122.820 0.020 0.000 1.917 466 A HA 0.165 4.485 4.320 0.001 0.000 0.219 466 A C 1.823 179.398 177.584 -0.015 0.000 1.182 466 A CA 1.991 54.032 52.037 0.007 0.000 0.633 466 A CB -1.488 17.518 19.000 0.011 0.000 0.819 466 A HN 1.544 nan 8.150 nan 0.000 0.448 467 G N -1.600 107.188 108.800 -0.020 0.000 3.233 467 G HA2 0.375 4.335 3.960 0.001 0.000 0.234 467 G HA3 0.375 4.335 3.960 0.001 0.000 0.234 467 G C 0.288 175.147 174.900 -0.067 0.000 1.137 467 G CA 0.435 45.508 45.100 -0.043 0.000 0.763 467 G HN 0.361 nan 8.290 nan 0.000 0.549 468 V N 1.451 121.328 119.914 -0.063 0.000 2.673 468 V HA 0.501 4.621 4.120 0.001 0.000 0.303 468 V C 1.202 177.216 176.094 -0.133 0.000 1.046 468 V CA 0.364 62.618 62.300 -0.075 0.000 1.126 468 V CB 0.763 32.560 31.823 -0.044 0.000 0.934 468 V HN 0.233 nan 8.190 nan 0.000 0.487 469 G N 5.421 114.149 108.800 -0.118 0.000 2.588 469 G HA2 0.204 4.165 3.960 0.001 0.000 0.281 469 G HA3 0.204 4.165 3.960 0.001 0.000 0.281 469 G C 0.313 175.208 174.900 -0.009 0.000 1.236 469 G CA -0.248 44.751 45.100 -0.167 0.000 0.969 469 G HN 0.856 nan 8.290 nan 0.000 0.504 470 W N -0.651 120.587 121.300 -0.104 0.000 2.363 470 W HA 0.009 4.670 4.660 0.001 0.000 0.296 470 W C 1.975 178.556 176.519 0.104 0.000 1.212 470 W CA 0.996 58.370 57.345 0.048 0.000 1.260 470 W CB -0.580 28.951 29.460 0.119 0.000 1.131 470 W HN 0.452 nan 8.180 nan 0.000 0.530 471 D N -0.275 120.272 120.400 0.244 0.000 2.084 471 D HA -0.096 4.544 4.640 0.001 0.000 0.196 471 D C 2.467 178.846 176.300 0.132 0.000 0.985 471 D CA 1.244 55.337 54.000 0.155 0.000 0.826 471 D CB -0.742 40.111 40.800 0.089 0.000 0.978 471 D HN 0.065 nan 8.370 nan 0.000 0.456 472 L N 0.602 121.881 121.223 0.094 0.000 2.141 472 L HA -0.061 4.279 4.340 0.001 0.000 0.209 472 L C 2.481 179.430 176.870 0.131 0.000 1.094 472 L CA 0.783 55.676 54.840 0.088 0.000 0.763 472 L CB -0.455 41.636 42.059 0.053 0.000 0.908 472 L HN -0.030 nan 8.230 nan 0.000 0.437 473 A N 0.717 123.583 122.820 0.076 0.000 1.917 473 A HA -0.205 4.115 4.320 0.001 0.000 0.219 473 A C 2.385 180.191 177.584 0.369 0.000 1.182 473 A CA 2.003 54.039 52.037 -0.001 0.000 0.633 473 A CB -1.235 17.438 19.000 -0.545 0.000 0.819 473 A HN 0.458 nan 8.150 nan 0.000 0.448 474 G N -0.416 108.588 108.800 0.340 0.000 2.422 474 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 474 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 474 G C 1.327 176.371 174.900 0.241 0.000 1.140 474 G CA 1.070 46.375 45.100 0.342 0.000 0.775 474 G HN 0.563 nan 8.290 nan 0.000 0.545 475 N N 1.111 119.918 118.700 0.178 0.000 2.104 475 N HA -0.072 4.668 4.740 0.001 0.000 0.190 475 N C 2.289 177.850 175.510 0.085 0.000 1.024 475 N CA 1.384 54.494 53.050 0.100 0.000 0.853 475 N CB -0.709 37.814 38.487 0.061 0.000 1.008 475 N HN 0.298 nan 8.380 nan 0.000 0.424 476 G N 0.232 109.152 108.800 0.200 0.000 2.408 476 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 476 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 476 G C 1.589 176.630 174.900 0.235 0.000 1.150 476 G CA 0.723 45.937 45.100 0.191 0.000 0.776 476 G HN 0.198 nan 8.290 nan 0.000 0.542 477 V N 1.138 121.256 119.914 0.339 0.000 2.343 477 V HA -0.218 3.902 4.120 0.001 0.000 0.247 477 V C 2.872 179.076 176.094 0.184 0.000 1.051 477 V CA 2.012 64.473 62.300 0.269 0.000 1.036 477 V CB -0.478 31.565 31.823 0.366 0.000 0.654 477 V HN 0.359 nan 8.190 nan 0.000 0.451 478 M N -0.297 119.388 119.600 0.143 0.000 2.117 478 M HA -0.184 4.297 4.480 0.001 0.000 0.262 478 M C 2.041 178.386 176.300 0.074 0.000 1.065 478 M CA 1.870 57.230 55.300 0.101 0.000 1.114 478 M CB -0.635 32.005 32.600 0.066 0.000 1.361 478 M HN 0.303 nan 8.290 nan 0.000 0.408 479 D N 0.605 120.999 120.400 -0.011 0.000 2.097 479 D HA -0.097 4.543 4.640 0.001 0.000 0.195 479 D C 2.008 178.350 176.300 0.068 0.000 0.989 479 D CA 1.700 55.630 54.000 -0.117 0.000 0.827 479 D CB -0.214 40.254 40.800 -0.553 0.000 0.966 479 D HN 0.329 nan 8.370 nan 0.000 0.456 480 A N 0.955 123.907 122.820 0.220 0.000 1.902 480 A HA -0.066 4.255 4.320 0.001 0.000 0.217 480 A C 2.310 180.035 177.584 0.235 0.000 1.181 480 A CA 2.276 54.492 52.037 0.299 0.000 0.623 480 A CB -0.738 18.396 19.000 0.224 0.000 0.818 480 A HN 0.236 nan 8.150 nan 0.000 0.443 481 A N -1.040 121.932 122.820 0.253 0.000 1.883 481 A HA -0.239 4.082 4.320 0.001 0.000 0.217 481 A C 2.418 180.164 177.584 0.270 0.000 1.186 481 A CA 1.751 54.007 52.037 0.366 0.000 0.624 481 A CB -1.483 17.760 19.000 0.404 0.000 0.822 481 A HN 0.784 nan 8.150 nan 0.000 0.444 482 c N -0.228 118.474 118.600 0.170 0.000 2.413 482 c HA -0.156 4.415 4.570 0.001 0.000 0.276 482 c C 2.320 176.446 174.090 0.061 0.000 1.236 482 c CA 1.596 57.983 56.329 0.096 0.000 1.735 482 c CB -1.444 41.102 42.510 0.059 0.000 2.031 482 c HN 0.658 nan 8.230 nan 0.000 0.474 483 D N 0.467 120.921 120.400 0.089 0.000 2.133 483 D HA -0.113 4.527 4.640 0.001 0.000 0.195 483 D C 1.594 177.900 176.300 0.009 0.000 0.997 483 D CA 1.378 55.419 54.000 0.068 0.000 0.840 483 D CB -0.422 40.450 40.800 0.120 0.000 0.947 483 D HN 0.530 nan 8.370 nan 0.000 0.452 484 L N -0.123 121.104 121.223 0.008 0.000 2.685 484 L HA 0.146 4.487 4.340 0.001 0.000 0.233 484 L C 0.407 177.030 176.870 -0.411 0.000 1.173 484 L CA -0.158 54.605 54.840 -0.128 0.000 0.961 484 L CB -0.250 41.812 42.059 0.004 0.000 1.217 484 L HN -0.050 nan 8.230 nan 0.000 0.478 485 N N -1.287 117.257 118.700 -0.261 0.000 2.925 485 N HA -0.238 4.503 4.740 0.001 0.000 0.244 485 N C -0.468 174.831 175.510 -0.352 0.000 1.000 485 N CA 0.735 53.608 53.050 -0.296 0.000 0.895 485 N CB -1.214 37.076 38.487 -0.328 0.000 1.119 485 N HN 0.270 nan 8.380 nan 0.000 0.569 486 Y N 0.684 120.932 120.300 -0.086 0.000 2.354 486 Y HA 0.356 4.906 4.550 0.000 0.000 0.322 486 Y C 0.907 176.828 175.900 0.035 0.000 1.253 486 Y CA -0.784 57.250 58.100 -0.110 0.000 1.272 486 Y CB 0.471 38.816 38.460 -0.192 0.000 1.255 486 Y HN 0.010 nan 8.280 nan 0.000 0.500 487 D N 2.653 123.225 120.400 0.287 0.000 2.338 487 D HA 0.135 4.775 4.640 0.001 0.000 0.255 487 D C -1.962 174.512 176.300 0.289 0.000 1.237 487 D CA -2.044 52.096 54.000 0.233 0.000 0.883 487 D CB 1.211 42.127 40.800 0.194 0.000 1.087 487 D HN 0.223 nan 8.370 nan 0.000 0.485 488 P HA -0.033 nan 4.420 nan 0.000 0.225 488 P C 0.618 177.976 177.300 0.096 0.000 1.148 488 P CA 0.813 64.009 63.100 0.160 0.000 0.779 488 P CB 0.220 31.984 31.700 0.107 0.000 0.780 489 N N -0.653 118.099 118.700 0.086 0.000 2.309 489 N HA -0.122 4.619 4.740 0.001 0.000 0.182 489 N C 1.111 176.627 175.510 0.010 0.000 1.018 489 N CA 0.564 53.638 53.050 0.040 0.000 0.876 489 N CB -0.284 38.226 38.487 0.037 0.000 0.972 489 N HN 0.100 nan 8.380 nan 0.000 0.434 490 D N 0.404 120.830 120.400 0.044 0.000 2.117 490 D HA -0.109 4.531 4.640 0.001 0.000 0.197 490 D C 2.026 178.179 176.300 -0.245 0.000 0.987 490 D CA 0.772 54.727 54.000 -0.074 0.000 0.829 490 D CB -0.370 40.463 40.800 0.055 0.000 0.961 490 D HN 0.056 nan 8.370 nan 0.000 0.460 491 V N 0.950 120.752 119.914 -0.186 0.000 2.307 491 V HA -0.222 3.898 4.120 0.001 0.000 0.245 491 V C 2.472 178.492 176.094 -0.123 0.000 1.045 491 V CA 1.512 63.691 62.300 -0.201 0.000 1.024 491 V CB -0.438 31.343 31.823 -0.071 0.000 0.651 491 V HN 0.157 nan 8.190 nan 0.000 0.449 492 K N 0.291 120.654 120.400 -0.061 0.000 2.044 492 K HA -0.238 4.082 4.320 0.001 0.000 0.210 492 K C 2.187 178.740 176.600 -0.078 0.000 1.049 492 K CA 1.803 58.062 56.287 -0.047 0.000 0.927 492 K CB -0.370 32.119 32.500 -0.018 0.000 0.713 492 K HN 0.435 nan 8.250 nan 0.000 0.443 493 A N 0.874 123.638 122.820 -0.093 0.000 1.902 493 A HA -0.098 4.223 4.320 0.001 0.000 0.217 493 A C 2.323 179.822 177.584 -0.142 0.000 1.181 493 A CA 1.865 53.840 52.037 -0.103 0.000 0.623 493 A CB -0.837 18.106 19.000 -0.096 0.000 0.818 493 A HN 0.494 nan 8.150 nan 0.000 0.443 494 A N -0.277 122.424 122.820 -0.198 0.000 1.908 494 A HA -0.079 4.242 4.320 0.001 0.000 0.218 494 A C 2.186 179.644 177.584 -0.210 0.000 1.181 494 A CA 1.629 53.526 52.037 -0.234 0.000 0.627 494 A CB -0.598 18.208 19.000 -0.323 0.000 0.818 494 A HN 0.481 nan 8.150 nan 0.000 0.445 495 L N -1.037 120.066 121.223 -0.199 0.000 2.072 495 L HA -0.111 4.229 4.340 0.001 0.000 0.205 495 L C 3.078 179.850 176.870 -0.164 0.000 1.079 495 L CA 0.914 55.619 54.840 -0.225 0.000 0.752 495 L CB -0.532 41.419 42.059 -0.180 0.000 0.906 495 L HN 0.411 nan 8.230 nan 0.000 0.436 496 A N 0.220 122.972 122.820 -0.113 0.000 1.972 496 A HA -0.180 4.141 4.320 0.001 0.000 0.219 496 A C 2.499 180.037 177.584 -0.078 0.000 1.169 496 A CA 1.642 53.633 52.037 -0.077 0.000 0.635 496 A CB -0.678 18.288 19.000 -0.057 0.000 0.810 496 A HN 0.398 nan 8.150 nan 0.000 0.446 497 A N -0.280 122.483 122.820 -0.096 0.000 2.070 497 A HA 0.047 4.368 4.320 0.001 0.000 0.220 497 A C 1.823 179.356 177.584 -0.085 0.000 1.159 497 A CA 1.837 53.823 52.037 -0.085 0.000 0.656 497 A CB -0.758 18.185 19.000 -0.095 0.000 0.800 497 A HN 1.250 nan 8.150 nan 0.000 0.453 498 V N -4.872 114.974 119.914 -0.114 0.000 3.214 498 V HA 0.602 4.722 4.120 0.001 0.000 0.330 498 V C 1.018 177.062 176.094 -0.084 0.000 1.403 498 V CA 0.452 62.683 62.300 -0.116 0.000 1.143 498 V CB -0.727 30.982 31.823 -0.189 0.000 1.098 498 V HN 1.427 nan 8.190 nan 0.000 0.463 499 G N 0.251 109.017 108.800 -0.056 0.000 2.143 499 G HA2 -0.194 3.766 3.960 0.001 0.000 0.248 499 G HA3 -0.194 3.766 3.960 0.001 0.000 0.248 499 G C -0.021 174.882 174.900 0.005 0.000 0.991 499 G CA 0.145 45.239 45.100 -0.010 0.000 0.689 499 G HN 0.912 nan 8.290 nan 0.000 0.522 500 V N 0.444 120.328 119.914 -0.049 0.000 2.394 500 V HA 0.481 4.602 4.120 0.001 0.000 0.282 500 V C 0.160 176.244 176.094 -0.016 0.000 1.031 500 V CA -0.683 61.603 62.300 -0.022 0.000 0.881 500 V CB 1.559 33.298 31.823 -0.140 0.000 0.982 500 V HN 0.392 nan 8.190 nan 0.000 0.451 501 N N 2.824 121.539 118.700 0.025 0.000 2.446 501 N HA 0.643 5.384 4.740 0.001 0.000 0.265 501 N C -0.958 174.571 175.510 0.032 0.000 0.975 501 N CA -0.251 52.810 53.050 0.017 0.000 0.928 501 N CB 1.581 40.079 38.487 0.019 0.000 1.160 501 N HN 0.653 nan 8.380 nan 0.000 0.495 502 S N 1.583 117.298 115.700 0.025 0.000 2.569 502 S HA 0.571 5.042 4.470 0.001 0.000 0.280 502 S C -1.065 173.552 174.600 0.028 0.000 1.111 502 S CA -0.938 57.287 58.200 0.042 0.000 0.887 502 S CB 1.517 64.756 63.200 0.065 0.000 1.095 502 S HN 0.452 nan 8.310 nan 0.000 0.476 503 N N 0.577 119.295 118.700 0.030 0.000 2.416 503 N HA 0.478 5.218 4.740 0.001 0.000 0.276 503 N C -1.161 174.357 175.510 0.014 0.000 1.261 503 N CA -0.642 52.419 53.050 0.019 0.000 0.790 503 N CB 1.457 39.952 38.487 0.013 0.000 1.554 503 N HN 0.408 nan 8.380 nan 0.000 0.481 504 L N 0.904 122.131 121.223 0.006 0.000 2.482 504 L HA 0.091 4.431 4.340 0.001 0.000 0.273 504 L C 1.108 177.963 176.870 -0.026 0.000 1.228 504 L CA 0.257 55.089 54.840 -0.013 0.000 0.827 504 L CB 0.189 42.244 42.059 -0.006 0.000 1.099 504 L HN 0.409 nan 8.230 nan 0.000 0.494 505 S N 0.708 116.374 115.700 -0.057 0.000 2.558 505 S HA -0.062 4.408 4.470 0.001 0.000 0.291 505 S C 0.305 174.887 174.600 -0.029 0.000 1.306 505 S CA -0.377 57.791 58.200 -0.053 0.000 1.056 505 S CB 0.662 63.809 63.200 -0.089 0.000 0.836 505 S HN 0.648 nan 8.310 nan 0.000 0.504 506 S N 1.834 117.523 115.700 -0.018 0.000 2.563 506 S HA 0.345 4.815 4.470 0.001 0.000 0.294 506 S C 1.373 175.967 174.600 -0.010 0.000 1.279 506 S CA 0.725 58.919 58.200 -0.010 0.000 1.069 506 S CB -0.497 62.699 63.200 -0.006 0.000 0.828 506 S HN 1.402 nan 8.310 nan 0.000 0.497 507 G N 2.956 111.752 108.800 -0.007 0.000 2.141 507 G HA2 -0.247 3.713 3.960 0.001 0.000 0.242 507 G HA3 -0.247 3.713 3.960 0.001 0.000 0.242 507 G C 0.207 175.103 174.900 -0.006 0.000 0.982 507 G CA 0.326 45.423 45.100 -0.005 0.000 0.662 507 G HN 1.180 nan 8.290 nan 0.000 0.527 508 S N 0.085 115.780 115.700 -0.008 0.000 2.549 508 S HA 0.356 4.826 4.470 0.001 0.000 0.283 508 S C 1.506 176.105 174.600 -0.002 0.000 1.320 508 S CA 0.426 58.621 58.200 -0.008 0.000 1.058 508 S CB 0.506 63.699 63.200 -0.012 0.000 0.882 508 S HN 0.215 nan 8.310 nan 0.000 0.498 509 D N 3.241 123.640 120.400 -0.000 0.000 2.265 509 D HA -0.075 4.566 4.640 0.001 0.000 0.208 509 D C 1.427 177.730 176.300 0.004 0.000 0.977 509 D CA 0.928 54.928 54.000 0.001 0.000 0.871 509 D CB -0.268 40.532 40.800 -0.000 0.000 0.925 509 D HN 0.566 nan 8.370 nan 0.000 0.485 510 c N 0.805 119.409 118.600 0.008 0.000 2.618 510 c HA 0.427 4.997 4.570 0.001 0.000 0.264 510 c C 1.584 175.683 174.090 0.016 0.000 1.334 510 c CA -0.786 55.553 56.329 0.016 0.000 1.731 510 c CB -1.167 41.360 42.510 0.029 0.000 1.852 510 c HN 0.276 nan 8.230 nan 0.000 0.566 511 A N 0.000 122.826 122.820 0.010 0.000 2.254 511 A HA 0.000 4.320 4.320 0.001 0.000 0.244 511 A CA 0.000 52.042 52.037 0.009 0.000 0.836 511 A CB 0.000 19.003 19.000 0.005 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486