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 3oll_1_A DATA FIRST_RESID 262 DATA SEQUENCE ALSPEQLVLT LLEAEPPHVL ISRPSAPFTE ASMMMSLTKL ADKELVHMIS DATA SEQUENCE WAKKIPGFVE LSLFDQVRLL ESCWMEVLMM GLMWRSIDHP GKLIFAPDLV DATA SEQUENCE LDRDEGKCVE GILEIFDMLL ATTSRFRELK LQHKEYLCVK AMILLNSSMY DATA SEQUENCE PLVTATXXAD SSRKLAHLLN AVTDALVWVI AKSGISSQQQ SMRLANLLML DATA SEQUENCE LSHVRHASNK GMEHLLNMKC KNVVPVXDLL LEMLNAH 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 262 A HA 0.000 nan 4.320 nan 0.000 0.244 262 A C 0.000 177.540 177.584 -0.073 0.000 1.274 262 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 262 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 263 L N 1.547 122.725 121.223 -0.076 0.000 2.640 263 L HA 0.205 4.552 4.340 0.011 0.000 0.230 263 L C 1.350 178.131 176.870 -0.148 0.000 1.123 263 L CA 0.775 55.550 54.840 -0.110 0.000 0.900 263 L CB 0.584 42.578 42.059 -0.107 0.000 1.146 263 L HN 0.496 nan 8.230 nan 0.000 0.484 264 S N 0.515 116.125 115.700 -0.151 0.000 2.572 264 S HA 0.128 4.605 4.470 0.011 0.000 0.279 264 S C -1.493 172.912 174.600 -0.325 0.000 1.341 264 S CA -0.936 57.137 58.200 -0.211 0.000 1.043 264 S CB 1.227 64.323 63.200 -0.173 0.000 0.887 264 S HN -0.105 nan 8.310 nan 0.000 0.516 265 P HA -0.090 nan 4.420 nan 0.000 0.214 265 P C 1.405 178.219 177.300 -0.811 0.000 1.163 265 P CA 1.281 63.958 63.100 -0.706 0.000 0.883 265 P CB 0.012 31.010 31.700 -1.169 0.000 0.788 266 E N -0.510 119.103 120.200 -0.978 0.000 2.077 266 E HA -0.278 4.079 4.350 0.011 0.000 0.193 266 E C 2.163 178.631 176.600 -0.221 0.000 0.989 266 E CA 0.997 57.069 56.400 -0.548 0.000 0.800 266 E CB -0.197 29.344 29.700 -0.265 0.000 0.746 266 E HN -0.022 nan 8.360 nan 0.000 0.452 267 Q N 0.455 120.132 119.800 -0.205 0.000 2.119 267 Q HA -0.148 4.198 4.340 0.011 0.000 0.201 267 Q C 2.028 177.962 176.000 -0.109 0.000 0.972 267 Q CA 1.129 56.861 55.803 -0.118 0.000 0.847 267 Q CB -0.359 28.315 28.738 -0.106 0.000 0.903 267 Q HN 0.360 nan 8.270 nan 0.000 0.433 268 L N -0.671 120.462 121.223 -0.150 0.000 2.056 268 L HA -0.069 4.278 4.340 0.011 0.000 0.207 268 L C 2.088 178.905 176.870 -0.089 0.000 1.078 268 L CA 1.479 56.247 54.840 -0.119 0.000 0.749 268 L CB -0.798 41.176 42.059 -0.141 0.000 0.901 268 L HN 0.147 nan 8.230 nan 0.000 0.433 269 V N -0.411 119.455 119.914 -0.079 0.000 2.343 269 V HA -0.262 3.865 4.120 0.011 0.000 0.247 269 V C 2.510 178.598 176.094 -0.009 0.000 1.051 269 V CA 1.690 63.978 62.300 -0.020 0.000 1.036 269 V CB -0.691 31.182 31.823 0.084 0.000 0.654 269 V HN 0.519 nan 8.190 nan 0.000 0.451 270 L N 0.021 121.241 121.223 -0.004 0.000 2.046 270 L HA -0.139 4.208 4.340 0.011 0.000 0.208 270 L C 2.455 179.324 176.870 -0.001 0.000 1.077 270 L CA 2.465 57.313 54.840 0.012 0.000 0.747 270 L CB -1.005 41.063 42.059 0.015 0.000 0.896 270 L HN 0.333 nan 8.230 nan 0.000 0.432 271 T N 0.186 114.726 114.554 -0.024 0.000 2.684 271 T HA -0.209 4.148 4.350 0.011 0.000 0.267 271 T C 1.949 176.634 174.700 -0.026 0.000 1.036 271 T CA 2.028 64.110 62.100 -0.030 0.000 1.148 271 T CB -0.408 68.430 68.868 -0.051 0.000 0.863 271 T HN 0.326 nan 8.240 nan 0.000 0.436 272 L N 0.272 121.473 121.223 -0.038 0.000 2.046 272 L HA -0.066 4.280 4.340 0.011 0.000 0.208 272 L C 2.493 179.370 176.870 0.012 0.000 1.077 272 L CA 0.831 55.657 54.840 -0.024 0.000 0.747 272 L CB -0.646 41.378 42.059 -0.059 0.000 0.896 272 L HN 0.223 nan 8.230 nan 0.000 0.432 273 L N 0.145 121.368 121.223 0.001 0.000 2.042 273 L HA -0.225 4.122 4.340 0.011 0.000 0.210 273 L C 2.321 179.237 176.870 0.077 0.000 1.076 273 L CA 1.850 56.714 54.840 0.041 0.000 0.749 273 L CB -0.422 41.674 42.059 0.061 0.000 0.893 273 L HN 0.211 nan 8.230 nan 0.000 0.432 274 E N -0.780 119.454 120.200 0.057 0.000 2.358 274 E HA -0.041 4.316 4.350 0.011 0.000 0.195 274 E C 1.959 178.602 176.600 0.073 0.000 1.010 274 E CA 0.634 57.070 56.400 0.060 0.000 0.856 274 E CB -0.134 29.590 29.700 0.039 0.000 0.795 274 E HN 0.649 nan 8.360 nan 0.000 0.504 275 A N 1.113 123.986 122.820 0.088 0.000 2.169 275 A HA -0.035 4.292 4.320 0.011 0.000 0.212 275 A C 0.807 178.554 177.584 0.271 0.000 1.153 275 A CA 0.103 52.226 52.037 0.143 0.000 0.756 275 A CB 0.146 19.192 19.000 0.078 0.000 0.813 275 A HN 0.009 nan 8.150 nan 0.000 0.471 276 E N 1.729 122.042 120.200 0.187 0.000 2.502 276 E HA 0.105 4.462 4.350 0.011 0.000 0.261 276 E C -2.087 174.548 176.600 0.058 0.000 0.974 276 E CA -0.951 55.515 56.400 0.110 0.000 0.936 276 E CB 0.320 30.070 29.700 0.083 0.000 0.926 276 E HN 0.379 nan 8.360 nan 0.000 0.459 277 P HA 0.231 nan 4.420 nan 0.000 0.274 277 P C -2.374 174.856 177.300 -0.117 0.000 1.246 277 P CA -1.164 61.921 63.100 -0.026 0.000 0.795 277 P CB -0.331 31.337 31.700 -0.055 0.000 1.006 278 P HA 0.155 nan 4.420 nan 0.000 0.272 278 P C -0.570 176.608 177.300 -0.204 0.000 1.230 278 P CA -0.012 62.994 63.100 -0.157 0.000 0.788 278 P CB 0.127 31.719 31.700 -0.180 0.000 0.949 279 H N -0.681 118.357 119.070 -0.052 0.000 2.899 279 H HA 0.209 4.772 4.556 0.011 0.000 0.303 279 H C 0.053 175.345 175.328 -0.061 0.000 1.042 279 H CA -0.220 55.804 56.048 -0.040 0.000 1.479 279 H CB 0.034 29.784 29.762 -0.020 0.000 1.493 279 H HN 0.025 nan 8.280 nan 0.000 0.534 280 V N 6.003 125.942 119.914 0.043 0.000 2.461 280 V HA 0.090 4.216 4.120 0.011 0.000 0.275 280 V C 0.304 176.430 176.094 0.053 0.000 1.047 280 V CA -0.483 61.826 62.300 0.015 0.000 0.955 280 V CB 0.666 32.501 31.823 0.020 0.000 0.988 280 V HN 0.574 nan 8.190 nan 0.000 0.471 281 L N 6.550 127.796 121.223 0.037 0.000 2.292 281 L HA 0.662 5.009 4.340 0.011 0.000 0.284 281 L C -0.294 176.600 176.870 0.039 0.000 1.065 281 L CA -0.102 54.759 54.840 0.036 0.000 0.806 281 L CB 1.305 43.376 42.059 0.020 0.000 1.175 281 L HN 0.555 nan 8.230 nan 0.000 0.431 282 I N 1.098 121.694 120.570 0.044 0.000 2.918 282 I HA 0.434 4.610 4.170 0.011 0.000 0.301 282 I C -0.827 175.315 176.117 0.042 0.000 1.312 282 I CA 0.026 61.352 61.300 0.044 0.000 1.007 282 I CB 2.526 40.560 38.000 0.057 0.000 1.281 282 I HN 0.573 nan 8.210 nan 0.000 0.440 283 S N 3.928 119.647 115.700 0.032 0.000 2.648 283 S HA 0.616 5.093 4.470 0.011 0.000 0.305 283 S C -0.651 173.962 174.600 0.022 0.000 1.094 283 S CA -0.794 57.419 58.200 0.021 0.000 0.983 283 S CB 1.790 64.989 63.200 -0.001 0.000 1.101 283 S HN 0.533 nan 8.310 nan 0.000 0.514 284 R N 1.247 121.746 120.500 -0.002 0.000 2.734 284 R HA 0.239 4.586 4.340 0.011 0.000 0.266 284 R C -2.394 173.812 176.300 -0.157 0.000 1.044 284 R CA -1.056 54.990 56.100 -0.090 0.000 1.128 284 R CB -0.400 29.788 30.300 -0.186 0.000 1.010 284 R HN 0.344 nan 8.270 nan 0.000 0.461 285 P HA 0.014 nan 4.420 nan 0.000 0.270 285 P C 0.014 177.188 177.300 -0.209 0.000 1.223 285 P CA 0.049 63.031 63.100 -0.197 0.000 0.785 285 P CB 0.683 32.258 31.700 -0.209 0.000 0.923 286 S N 0.238 115.861 115.700 -0.129 0.000 2.370 286 S HA -0.067 4.410 4.470 0.011 0.000 0.226 286 S C 1.056 175.583 174.600 -0.122 0.000 1.033 286 S CA 1.342 59.477 58.200 -0.108 0.000 1.011 286 S CB -0.502 62.658 63.200 -0.067 0.000 0.852 286 S HN 0.718 nan 8.310 nan 0.000 0.457 287 A N 2.090 124.837 122.820 -0.122 0.000 2.322 287 A HA 0.555 4.882 4.320 0.011 0.000 0.269 287 A C -2.398 175.095 177.584 -0.152 0.000 1.094 287 A CA -1.581 50.395 52.037 -0.102 0.000 0.807 287 A CB -0.411 18.549 19.000 -0.066 0.000 1.047 287 A HN 0.126 nan 8.150 nan 0.000 0.487 288 P HA 0.080 nan 4.420 nan 0.000 0.264 288 P C -0.507 176.768 177.300 -0.040 0.000 1.179 288 P CA 0.284 63.337 63.100 -0.079 0.000 0.763 288 P CB 0.034 31.728 31.700 -0.010 0.000 0.806 289 F N 1.353 121.304 119.950 0.002 0.000 2.595 289 F HA 0.150 4.684 4.527 0.011 0.000 0.359 289 F C 1.616 177.415 175.800 -0.001 0.000 1.147 289 F CA 0.628 58.628 58.000 -0.000 0.000 1.341 289 F CB -0.088 38.914 39.000 0.003 0.000 1.104 289 F HN 0.262 nan 8.300 nan 0.000 0.603 290 T N -1.261 113.446 114.554 0.256 0.000 2.926 290 T HA 0.296 4.653 4.350 0.011 0.000 0.289 290 T C 0.871 175.621 174.700 0.082 0.000 1.054 290 T CA -0.675 61.500 62.100 0.125 0.000 1.015 290 T CB 1.564 70.482 68.868 0.082 0.000 1.167 290 T HN 0.687 nan 8.240 nan 0.000 0.526 291 E N 0.458 120.677 120.200 0.031 0.000 2.070 291 E HA -0.200 4.157 4.350 0.011 0.000 0.197 291 E C 2.191 178.795 176.600 0.005 0.000 1.004 291 E CA 1.580 57.978 56.400 -0.004 0.000 0.805 291 E CB -0.576 29.120 29.700 -0.006 0.000 0.744 291 E HN 0.752 nan 8.360 nan 0.000 0.451 292 A N 0.776 123.611 122.820 0.026 0.000 1.873 292 A HA -0.190 4.136 4.320 0.011 0.000 0.215 292 A C 2.383 179.999 177.584 0.053 0.000 1.186 292 A CA 2.136 54.190 52.037 0.029 0.000 0.616 292 A CB -0.825 18.192 19.000 0.029 0.000 0.823 292 A HN 0.472 nan 8.150 nan 0.000 0.442 293 S N -0.819 114.941 115.700 0.100 0.000 2.406 293 S HA -0.142 4.335 4.470 0.011 0.000 0.228 293 S C 2.075 176.807 174.600 0.220 0.000 1.020 293 S CA 1.497 59.798 58.200 0.169 0.000 0.965 293 S CB -0.516 62.799 63.200 0.192 0.000 0.798 293 S HN 0.548 nan 8.310 nan 0.000 0.488 294 M N 0.344 119.999 119.600 0.090 0.000 2.132 294 M HA -0.003 4.484 4.480 0.011 0.000 0.263 294 M C 2.006 178.217 176.300 -0.148 0.000 1.065 294 M CA 1.497 56.625 55.300 -0.287 0.000 1.122 294 M CB -0.215 32.009 32.600 -0.626 0.000 1.365 294 M HN 0.249 nan 8.290 nan 0.000 0.411 295 M N -0.176 119.385 119.600 -0.065 0.000 2.159 295 M HA -0.214 4.273 4.480 0.011 0.000 0.263 295 M C 2.278 178.578 176.300 0.000 0.000 1.063 295 M CA 1.730 57.016 55.300 -0.024 0.000 1.110 295 M CB -1.216 31.388 32.600 0.006 0.000 1.374 295 M HN 0.520 nan 8.290 nan 0.000 0.411 296 M N -0.489 119.125 119.600 0.023 0.000 2.117 296 M HA -0.174 4.313 4.480 0.011 0.000 0.262 296 M C 2.089 178.411 176.300 0.037 0.000 1.065 296 M CA 1.638 56.959 55.300 0.036 0.000 1.114 296 M CB 0.015 32.645 32.600 0.049 0.000 1.361 296 M HN 0.115 nan 8.290 nan 0.000 0.408 297 S N 0.844 116.576 115.700 0.053 0.000 2.368 297 S HA -0.055 4.422 4.470 0.011 0.000 0.224 297 S C 1.748 176.337 174.600 -0.019 0.000 1.029 297 S CA 1.255 59.485 58.200 0.050 0.000 0.988 297 S CB -0.449 62.830 63.200 0.131 0.000 0.838 297 S HN 0.500 nan 8.310 nan 0.000 0.462 298 L N 1.366 122.536 121.223 -0.088 0.000 2.093 298 L HA -0.100 4.246 4.340 0.011 0.000 0.208 298 L C 2.924 179.791 176.870 -0.005 0.000 1.085 298 L CA 1.567 56.331 54.840 -0.127 0.000 0.755 298 L CB -1.243 40.696 42.059 -0.199 0.000 0.904 298 L HN 0.474 nan 8.230 nan 0.000 0.435 299 T N -3.242 111.322 114.554 0.018 0.000 2.896 299 T HA -0.123 4.234 4.350 0.011 0.000 0.263 299 T C 1.851 176.577 174.700 0.042 0.000 1.050 299 T CA 0.581 62.710 62.100 0.049 0.000 1.140 299 T CB -0.137 68.760 68.868 0.047 0.000 0.877 299 T HN 0.194 nan 8.240 nan 0.000 0.457 300 K N 0.467 120.887 120.400 0.034 0.000 2.063 300 K HA -0.021 4.306 4.320 0.011 0.000 0.208 300 K C 2.197 178.825 176.600 0.047 0.000 1.048 300 K CA 1.373 57.681 56.287 0.035 0.000 0.928 300 K CB -0.452 32.069 32.500 0.035 0.000 0.713 300 K HN 0.235 nan 8.250 nan 0.000 0.442 301 L N 1.033 122.288 121.223 0.054 0.000 2.017 301 L HA -0.123 4.224 4.340 0.011 0.000 0.208 301 L C 2.209 179.136 176.870 0.094 0.000 1.073 301 L CA 1.914 56.800 54.840 0.077 0.000 0.745 301 L CB -0.752 41.360 42.059 0.088 0.000 0.894 301 L HN 0.116 nan 8.230 nan 0.000 0.432 302 A N -0.688 122.194 122.820 0.104 0.000 1.908 302 A HA -0.316 4.011 4.320 0.011 0.000 0.218 302 A C 2.092 179.718 177.584 0.070 0.000 1.181 302 A CA 2.042 54.155 52.037 0.127 0.000 0.627 302 A CB -1.164 17.942 19.000 0.176 0.000 0.818 302 A HN 0.631 nan 8.150 nan 0.000 0.445 303 D N -0.861 119.559 120.400 0.034 0.000 2.117 303 D HA -0.203 4.444 4.640 0.011 0.000 0.197 303 D C 1.967 178.275 176.300 0.013 0.000 0.987 303 D CA 1.767 55.760 54.000 -0.012 0.000 0.829 303 D CB -0.035 40.757 40.800 -0.014 0.000 0.961 303 D HN 0.282 nan 8.370 nan 0.000 0.460 304 K N 0.856 121.288 120.400 0.054 0.000 2.057 304 K HA -0.084 4.243 4.320 0.011 0.000 0.206 304 K C 1.918 178.617 176.600 0.165 0.000 1.050 304 K CA 1.351 57.700 56.287 0.104 0.000 0.935 304 K CB -0.237 32.331 32.500 0.112 0.000 0.715 304 K HN 0.259 nan 8.250 nan 0.000 0.439 305 E N 0.106 120.382 120.200 0.127 0.000 2.160 305 E HA -0.176 4.181 4.350 0.011 0.000 0.195 305 E C 1.977 178.642 176.600 0.108 0.000 0.991 305 E CA 1.110 57.587 56.400 0.129 0.000 0.810 305 E CB -0.136 29.624 29.700 0.101 0.000 0.742 305 E HN 0.261 nan 8.360 nan 0.000 0.466 306 L N 0.439 121.696 121.223 0.056 0.000 2.083 306 L HA -0.190 4.157 4.340 0.011 0.000 0.209 306 L C 2.437 179.298 176.870 -0.014 0.000 1.083 306 L CA 0.709 55.547 54.840 -0.002 0.000 0.752 306 L CB -0.254 41.730 42.059 -0.125 0.000 0.899 306 L HN 0.064 nan 8.230 nan 0.000 0.433 307 V N -0.811 119.083 119.914 -0.034 0.000 2.295 307 V HA -0.322 3.805 4.120 0.011 0.000 0.246 307 V C 2.428 178.417 176.094 -0.174 0.000 1.049 307 V CA 1.707 63.934 62.300 -0.121 0.000 1.024 307 V CB -0.757 30.959 31.823 -0.178 0.000 0.648 307 V HN 0.484 nan 8.190 nan 0.000 0.447 308 H N -1.200 117.885 119.070 0.025 0.000 2.457 308 H HA -0.055 4.507 4.556 0.011 0.000 0.294 308 H C 2.207 177.582 175.328 0.078 0.000 1.064 308 H CA 1.684 57.757 56.048 0.042 0.000 1.330 308 H CB -0.081 29.696 29.762 0.025 0.000 1.395 308 H HN 0.385 nan 8.280 nan 0.000 0.541 309 M N 0.584 120.271 119.600 0.145 0.000 2.159 309 M HA -0.154 4.333 4.480 0.011 0.000 0.263 309 M C 1.605 178.045 176.300 0.234 0.000 1.063 309 M CA 1.241 56.654 55.300 0.189 0.000 1.110 309 M CB 0.089 32.773 32.600 0.141 0.000 1.374 309 M HN 0.055 nan 8.290 nan 0.000 0.411 310 I N -0.351 120.282 120.570 0.104 0.000 2.226 310 I HA -0.232 3.945 4.170 0.011 0.000 0.245 310 I C 2.652 178.790 176.117 0.036 0.000 1.100 310 I CA 1.432 62.763 61.300 0.053 0.000 1.374 310 I CB -1.987 36.023 38.000 0.016 0.000 1.057 310 I HN 0.364 nan 8.210 nan 0.000 0.413 311 S N -0.109 115.622 115.700 0.053 0.000 2.382 311 S HA -0.245 4.232 4.470 0.011 0.000 0.228 311 S C 1.953 176.600 174.600 0.080 0.000 1.027 311 S CA 1.322 59.555 58.200 0.054 0.000 0.991 311 S CB -0.545 62.694 63.200 0.065 0.000 0.823 311 S HN 0.542 nan 8.310 nan 0.000 0.469 312 W N 2.309 123.575 121.300 -0.058 0.000 2.333 312 W HA -0.126 4.539 4.660 0.009 0.000 0.316 312 W C 2.377 178.789 176.519 -0.179 0.000 1.215 312 W CA 1.932 59.222 57.345 -0.090 0.000 1.278 312 W CB -1.067 28.346 29.460 -0.077 0.000 1.154 312 W HN 0.307 nan 8.180 nan 0.000 0.486 313 A N 0.620 123.173 122.820 -0.446 0.000 1.940 313 A HA -0.238 4.089 4.320 0.011 0.000 0.219 313 A C 1.944 179.000 177.584 -0.880 0.000 1.176 313 A CA 2.135 53.505 52.037 -1.112 0.000 0.631 313 A CB -0.805 17.540 19.000 -1.091 0.000 0.814 313 A HN 0.442 nan 8.150 nan 0.000 0.446 314 K N -0.312 119.871 120.400 -0.361 0.000 2.280 314 K HA -0.086 4.240 4.320 0.011 0.000 0.202 314 K C 1.663 178.206 176.600 -0.095 0.000 1.047 314 K CA 1.334 57.581 56.287 -0.068 0.000 0.942 314 K CB -0.077 32.433 32.500 0.017 0.000 0.739 314 K HN 0.448 nan 8.250 nan 0.000 0.457 315 K N 0.476 120.757 120.400 -0.199 0.000 2.418 315 K HA 0.092 4.419 4.320 0.011 0.000 0.195 315 K C 0.357 176.836 176.600 -0.202 0.000 1.035 315 K CA 0.215 56.409 56.287 -0.155 0.000 1.003 315 K CB 0.210 32.646 32.500 -0.107 0.000 0.793 315 K HN 0.086 nan 8.250 nan 0.000 0.494 316 I N 3.469 123.842 120.570 -0.329 0.000 2.533 316 I HA 0.046 4.223 4.170 0.011 0.000 0.284 316 I C -2.217 173.832 176.117 -0.113 0.000 1.109 316 I CA -2.287 58.840 61.300 -0.287 0.000 1.412 316 I CB 0.404 38.131 38.000 -0.455 0.000 1.396 316 I HN -0.220 nan 8.210 nan 0.000 0.543 317 P HA 0.022 nan 4.420 nan 0.000 0.261 317 P C 0.831 178.129 177.300 -0.004 0.000 1.183 317 P CA 0.718 63.795 63.100 -0.039 0.000 0.761 317 P CB 0.577 32.247 31.700 -0.050 0.000 0.785 318 G N 2.774 111.583 108.800 0.015 0.000 2.258 318 G HA2 -0.382 3.585 3.960 0.011 0.000 0.233 318 G HA3 -0.382 3.585 3.960 0.011 0.000 0.233 318 G C 0.865 175.782 174.900 0.029 0.000 1.006 318 G CA 0.198 45.310 45.100 0.021 0.000 0.620 318 G HN 0.492 nan 8.290 nan 0.000 0.511 319 F N 2.352 122.248 119.950 -0.090 0.000 2.102 319 F HA -0.017 4.517 4.527 0.010 0.000 0.298 319 F C 2.666 178.426 175.800 -0.067 0.000 1.105 319 F CA 3.003 60.946 58.000 -0.095 0.000 1.239 319 F CB -0.179 38.728 39.000 -0.155 0.000 0.991 319 F HN 0.485 nan 8.300 nan 0.000 0.474 320 V N -2.300 117.634 119.914 0.033 0.000 3.444 320 V HA -0.034 4.092 4.120 0.011 0.000 0.271 320 V C 1.509 177.549 176.094 -0.090 0.000 1.188 320 V CA 1.318 63.593 62.300 -0.043 0.000 1.168 320 V CB -0.657 31.189 31.823 0.039 0.000 0.810 320 V HN 0.263 nan 8.190 nan 0.000 0.500 321 E N 0.752 120.901 120.200 -0.086 0.000 2.442 321 E HA 0.281 4.638 4.350 0.011 0.000 0.195 321 E C 0.941 177.478 176.600 -0.106 0.000 1.030 321 E CA -0.068 56.287 56.400 -0.075 0.000 0.869 321 E CB 0.097 29.771 29.700 -0.044 0.000 0.857 321 E HN 0.601 nan 8.360 nan 0.000 0.505 322 L N 2.008 123.124 121.223 -0.177 0.000 2.482 322 L HA -0.007 4.340 4.340 0.011 0.000 0.273 322 L C 1.078 177.853 176.870 -0.157 0.000 1.228 322 L CA -0.199 54.529 54.840 -0.187 0.000 0.827 322 L CB 0.023 41.892 42.059 -0.317 0.000 1.099 322 L HN 0.002 nan 8.230 nan 0.000 0.494 323 S N 1.089 116.733 115.700 -0.093 0.000 2.563 323 S HA -0.035 4.441 4.470 0.011 0.000 0.284 323 S C 0.871 175.440 174.600 -0.053 0.000 1.331 323 S CA -0.599 57.577 58.200 -0.040 0.000 1.047 323 S CB 0.702 63.915 63.200 0.021 0.000 0.859 323 S HN 0.551 nan 8.310 nan 0.000 0.514 324 L N 2.592 123.804 121.223 -0.019 0.000 2.127 324 L HA 0.024 4.371 4.340 0.011 0.000 0.211 324 L C 1.935 178.813 176.870 0.013 0.000 1.089 324 L CA 1.739 56.566 54.840 -0.023 0.000 0.757 324 L CB -1.127 40.937 42.059 0.007 0.000 0.899 324 L HN 0.879 nan 8.230 nan 0.000 0.434 325 F N 0.199 120.106 119.950 -0.072 0.000 2.134 325 F HA -0.230 4.303 4.527 0.011 0.000 0.299 325 F C 2.078 177.837 175.800 -0.068 0.000 1.097 325 F CA 1.923 59.888 58.000 -0.057 0.000 1.264 325 F CB -0.179 38.790 39.000 -0.051 0.000 1.001 325 F HN 0.194 nan 8.300 nan 0.000 0.479 326 D N -0.190 120.248 120.400 0.063 0.000 2.149 326 D HA -0.149 4.498 4.640 0.011 0.000 0.201 326 D C 2.221 178.418 176.300 -0.171 0.000 0.972 326 D CA 1.093 55.062 54.000 -0.051 0.000 0.835 326 D CB -0.467 40.319 40.800 -0.022 0.000 0.966 326 D HN 0.440 nan 8.370 nan 0.000 0.476 327 Q N 0.230 119.873 119.800 -0.261 0.000 2.077 327 Q HA -0.132 4.215 4.340 0.011 0.000 0.206 327 Q C 2.311 178.302 176.000 -0.014 0.000 0.989 327 Q CA 1.160 56.777 55.803 -0.309 0.000 0.853 327 Q CB -0.152 28.349 28.738 -0.395 0.000 0.907 327 Q HN 0.166 nan 8.270 nan 0.000 0.418 328 V N 0.628 120.480 119.914 -0.103 0.000 2.358 328 V HA -0.253 3.874 4.120 0.011 0.000 0.246 328 V C 2.298 178.317 176.094 -0.124 0.000 1.047 328 V CA 1.974 64.214 62.300 -0.099 0.000 1.035 328 V CB -0.514 31.199 31.823 -0.184 0.000 0.658 328 V HN 0.292 nan 8.190 nan 0.000 0.452 329 R N -0.365 119.983 120.500 -0.253 0.000 2.092 329 R HA -0.063 4.284 4.340 0.011 0.000 0.231 329 R C 2.235 178.512 176.300 -0.038 0.000 1.119 329 R CA 1.240 57.212 56.100 -0.214 0.000 0.970 329 R CB -0.198 29.904 30.300 -0.330 0.000 0.864 329 R HN 0.440 nan 8.270 nan 0.000 0.440 330 L N 0.311 121.548 121.223 0.024 0.000 2.027 330 L HA -0.181 4.166 4.340 0.011 0.000 0.206 330 L C 2.302 179.272 176.870 0.167 0.000 1.074 330 L CA 1.183 56.093 54.840 0.116 0.000 0.745 330 L CB -0.339 41.846 42.059 0.209 0.000 0.898 330 L HN 0.241 nan 8.230 nan 0.000 0.433 331 L N -0.595 120.747 121.223 0.198 0.000 2.093 331 L HA -0.184 4.163 4.340 0.011 0.000 0.208 331 L C 2.495 179.545 176.870 0.300 0.000 1.085 331 L CA 1.153 56.132 54.840 0.233 0.000 0.755 331 L CB -0.450 41.728 42.059 0.198 0.000 0.904 331 L HN 0.253 nan 8.230 nan 0.000 0.435 332 E N -0.448 119.889 120.200 0.229 0.000 2.160 332 E HA -0.186 4.171 4.350 0.011 0.000 0.195 332 E C 2.148 178.943 176.600 0.325 0.000 0.991 332 E CA 1.446 58.036 56.400 0.316 0.000 0.810 332 E CB -0.045 29.749 29.700 0.157 0.000 0.742 332 E HN 0.358 nan 8.360 nan 0.000 0.466 333 S N -0.221 115.591 115.700 0.187 0.000 2.496 333 S HA -0.053 4.424 4.470 0.011 0.000 0.224 333 S C 1.821 176.468 174.600 0.079 0.000 0.996 333 S CA 0.825 59.097 58.200 0.119 0.000 0.927 333 S CB 0.164 63.410 63.200 0.076 0.000 0.774 333 S HN 0.547 nan 8.310 nan 0.000 0.524 334 C N -0.215 119.154 119.300 0.115 0.000 3.642 334 C HA 0.371 4.838 4.460 0.011 0.000 0.305 334 C C 2.271 177.294 174.990 0.055 0.000 1.492 334 C CA -0.912 58.146 59.018 0.067 0.000 1.809 334 C CB -1.388 26.426 27.740 0.123 0.000 2.639 334 C HN 0.792 nan 8.230 nan 0.000 0.672 335 W N 1.690 123.035 121.300 0.073 0.000 2.338 335 W HA -0.135 4.532 4.660 0.012 0.000 0.304 335 W C 1.997 178.540 176.519 0.041 0.000 1.212 335 W CA 1.309 58.690 57.345 0.060 0.000 1.264 335 W CB -1.271 28.224 29.460 0.057 0.000 1.142 335 W HN 0.357 nan 8.180 nan 0.000 0.512 336 M N 1.937 121.127 119.600 -0.683 0.000 2.132 336 M HA -0.129 4.358 4.480 0.011 0.000 0.263 336 M C 2.131 178.318 176.300 -0.190 0.000 1.065 336 M CA 2.118 57.084 55.300 -0.558 0.000 1.122 336 M CB -0.585 31.467 32.600 -0.912 0.000 1.365 336 M HN 0.015 nan 8.290 nan 0.000 0.411 337 E N -0.985 119.120 120.200 -0.159 0.000 2.058 337 E HA -0.201 4.156 4.350 0.011 0.000 0.194 337 E C 1.927 178.526 176.600 -0.001 0.000 0.997 337 E CA 1.771 58.145 56.400 -0.044 0.000 0.801 337 E CB -0.350 29.343 29.700 -0.011 0.000 0.746 337 E HN 0.388 nan 8.360 nan 0.000 0.450 338 V N 1.425 121.347 119.914 0.013 0.000 2.427 338 V HA -0.218 3.909 4.120 0.011 0.000 0.248 338 V C 2.276 178.352 176.094 -0.029 0.000 1.051 338 V CA 1.224 63.509 62.300 -0.024 0.000 1.048 338 V CB -0.388 31.419 31.823 -0.026 0.000 0.666 338 V HN 0.265 nan 8.190 nan 0.000 0.456 339 L N -1.090 120.159 121.223 0.044 0.000 2.042 339 L HA -0.250 4.097 4.340 0.011 0.000 0.210 339 L C 2.539 179.433 176.870 0.040 0.000 1.076 339 L CA 1.888 56.770 54.840 0.069 0.000 0.749 339 L CB -0.467 41.690 42.059 0.162 0.000 0.893 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 M N -1.514 118.105 119.600 0.032 0.000 2.132 340 M HA -0.231 4.256 4.480 0.011 0.000 0.263 340 M C 2.349 178.673 176.300 0.040 0.000 1.065 340 M CA 1.601 56.917 55.300 0.026 0.000 1.122 340 M CB -0.265 32.355 32.600 0.032 0.000 1.365 340 M HN 0.222 nan 8.290 nan 0.000 0.411 341 M N 0.677 120.308 119.600 0.053 0.000 2.108 341 M HA -0.073 4.413 4.480 0.011 0.000 0.261 341 M C 2.002 178.382 176.300 0.133 0.000 1.066 341 M CA 1.978 57.332 55.300 0.090 0.000 1.107 341 M CB -0.939 31.693 32.600 0.052 0.000 1.356 341 M HN 0.257 nan 8.290 nan 0.000 0.406 342 G N -0.005 108.845 108.800 0.083 0.000 2.446 342 G HA2 -0.236 3.731 3.960 0.011 0.000 0.217 342 G HA3 -0.236 3.731 3.960 0.011 0.000 0.217 342 G C 1.428 176.356 174.900 0.046 0.000 1.168 342 G CA 1.153 46.312 45.100 0.099 0.000 0.771 342 G HN 0.502 nan 8.290 nan 0.000 0.551 343 L N 0.459 121.668 121.223 -0.025 0.000 2.042 343 L HA -0.005 4.341 4.340 0.011 0.000 0.210 343 L C 2.876 179.668 176.870 -0.130 0.000 1.076 343 L CA 1.800 56.554 54.840 -0.143 0.000 0.749 343 L CB -0.366 41.536 42.059 -0.262 0.000 0.893 343 L HN 0.253 nan 8.230 nan 0.000 0.432 344 M N -1.967 117.609 119.600 -0.041 0.000 2.080 344 M HA -0.287 4.200 4.480 0.011 0.000 0.260 344 M C 2.257 178.551 176.300 -0.011 0.000 1.068 344 M CA 2.311 57.614 55.300 0.006 0.000 1.109 344 M CB -0.867 31.808 32.600 0.125 0.000 1.342 344 M HN 0.592 nan 8.290 nan 0.000 0.405 345 W N 1.731 122.903 121.300 -0.213 0.000 2.363 345 W HA -0.169 4.498 4.660 0.011 0.000 0.296 345 W C 1.992 178.360 176.519 -0.252 0.000 1.212 345 W CA 1.364 58.489 57.345 -0.367 0.000 1.260 345 W CB -0.286 28.652 29.460 -0.869 0.000 1.131 345 W HN 0.197 nan 8.180 nan 0.000 0.530 346 R N -0.040 120.335 120.500 -0.209 0.000 2.152 346 R HA -0.087 4.259 4.340 0.011 0.000 0.232 346 R C 2.004 178.181 176.300 -0.206 0.000 1.117 346 R CA 1.593 57.564 56.100 -0.216 0.000 0.981 346 R CB -0.374 29.874 30.300 -0.087 0.000 0.870 346 R HN 0.000 nan 8.270 nan 0.000 0.451 347 S N 0.340 115.927 115.700 -0.189 0.000 2.540 347 S HA 0.130 4.606 4.470 0.011 0.000 0.218 347 S C 1.483 176.008 174.600 -0.125 0.000 0.977 347 S CA -0.251 57.882 58.200 -0.111 0.000 0.918 347 S CB 0.262 63.368 63.200 -0.157 0.000 0.806 347 S HN 0.247 nan 8.310 nan 0.000 0.496 348 I N 1.835 122.252 120.570 -0.254 0.000 2.361 348 I HA -0.172 4.005 4.170 0.011 0.000 0.251 348 I C 0.504 176.459 176.117 -0.269 0.000 1.133 348 I CA 1.329 62.480 61.300 -0.249 0.000 1.413 348 I CB 0.156 37.942 38.000 -0.357 0.000 1.073 348 I HN 0.112 nan 8.210 nan 0.000 0.424 349 D N -0.522 119.637 120.400 -0.403 0.000 2.358 349 D HA 0.101 4.748 4.640 0.011 0.000 0.224 349 D C -0.340 175.525 176.300 -0.725 0.000 1.123 349 D CA 0.312 53.996 54.000 -0.527 0.000 0.833 349 D CB -0.002 40.452 40.800 -0.576 0.000 0.946 349 D HN 0.471 nan 8.370 nan 0.000 0.505 350 H N 0.067 119.057 119.070 -0.134 0.000 2.380 350 H HA 0.253 4.816 4.556 0.012 0.000 0.231 350 H C -2.401 172.876 175.328 -0.086 0.000 1.415 350 H CA -1.573 54.412 56.048 -0.105 0.000 1.433 350 H CB 0.727 30.419 29.762 -0.117 0.000 1.544 350 H HN -0.125 nan 8.280 nan 0.000 0.503 351 P HA 0.000 nan 4.420 nan 0.000 0.263 351 P C 1.228 178.530 177.300 0.004 0.000 1.175 351 P CA 1.243 64.334 63.100 -0.015 0.000 0.761 351 P CB 0.707 32.393 31.700 -0.024 0.000 0.794 352 G N 1.267 110.067 108.800 -0.000 0.000 2.184 352 G HA2 -0.257 3.709 3.960 0.011 0.000 0.264 352 G HA3 -0.257 3.709 3.960 0.011 0.000 0.264 352 G C -0.053 174.848 174.900 0.001 0.000 0.975 352 G CA 0.134 45.239 45.100 0.008 0.000 0.642 352 G HN 0.590 nan 8.290 nan 0.000 0.536 353 K N -0.629 119.760 120.400 -0.018 0.000 2.426 353 K HA 0.739 5.066 4.320 0.011 0.000 0.251 353 K C -0.585 175.940 176.600 -0.124 0.000 0.941 353 K CA -0.908 55.350 56.287 -0.049 0.000 0.808 353 K CB 2.190 34.669 32.500 -0.034 0.000 1.265 353 K HN 0.074 nan 8.250 nan 0.000 0.432 354 L N 3.442 124.550 121.223 -0.192 0.000 2.319 354 L HA 0.399 4.745 4.340 0.011 0.000 0.281 354 L C -0.538 176.139 176.870 -0.322 0.000 1.005 354 L CA -0.902 53.710 54.840 -0.381 0.000 0.828 354 L CB 1.173 42.844 42.059 -0.646 0.000 1.227 354 L HN 0.454 nan 8.230 nan 0.000 0.415 355 I N 3.877 124.253 120.570 -0.324 0.000 2.224 355 I HA 0.050 4.226 4.170 0.011 0.000 0.293 355 I C 0.845 176.840 176.117 -0.203 0.000 1.155 355 I CA 0.155 61.333 61.300 -0.203 0.000 1.297 355 I CB -0.214 37.667 38.000 -0.198 0.000 1.487 355 I HN 0.603 nan 8.210 nan 0.000 0.564 356 F N 3.006 122.910 119.950 -0.077 0.000 2.134 356 F HA 0.011 4.545 4.527 0.012 0.000 0.299 356 F C 1.436 177.231 175.800 -0.008 0.000 1.097 356 F CA 1.074 59.050 58.000 -0.039 0.000 1.264 356 F CB 0.192 39.173 39.000 -0.030 0.000 1.001 356 F HN 0.508 nan 8.300 nan 0.000 0.479 357 A N -1.761 121.153 122.820 0.156 0.000 2.581 357 A HA 0.491 4.818 4.320 0.011 0.000 0.290 357 A C -2.099 175.495 177.584 0.017 0.000 1.119 357 A CA -0.974 51.111 52.037 0.081 0.000 0.670 357 A CB 0.121 19.180 19.000 0.099 0.000 1.280 357 A HN -0.165 nan 8.150 nan 0.000 0.425 358 P HA -0.067 nan 4.420 nan 0.000 0.219 358 P C 0.275 177.551 177.300 -0.040 0.000 1.146 358 P CA 1.433 64.495 63.100 -0.063 0.000 0.808 358 P CB 0.297 31.948 31.700 -0.082 0.000 0.779 359 D N -1.418 118.978 120.400 -0.007 0.000 2.462 359 D HA 0.148 4.795 4.640 0.011 0.000 0.221 359 D C -0.284 176.039 176.300 0.038 0.000 1.173 359 D CA -0.019 53.983 54.000 0.003 0.000 0.831 359 D CB 0.442 41.243 40.800 0.001 0.000 1.001 359 D HN 0.051 nan 8.370 nan 0.000 0.499 360 L N 1.535 122.797 121.223 0.065 0.000 2.480 360 L HA 0.269 4.616 4.340 0.011 0.000 0.253 360 L C -1.402 175.559 176.870 0.152 0.000 1.324 360 L CA -0.438 54.476 54.840 0.123 0.000 0.916 360 L CB 1.359 43.501 42.059 0.138 0.000 1.160 360 L HN -0.348 nan 8.230 nan 0.000 0.503 361 V N 4.758 124.730 119.914 0.098 0.000 2.313 361 V HA 0.408 4.535 4.120 0.011 0.000 0.278 361 V C 0.117 176.267 176.094 0.094 0.000 1.017 361 V CA -0.434 61.900 62.300 0.056 0.000 0.823 361 V CB 1.499 33.300 31.823 -0.036 0.000 1.010 361 V HN 0.415 nan 8.190 nan 0.000 0.443 362 L N 4.075 125.379 121.223 0.135 0.000 2.275 362 L HA 0.493 4.840 4.340 0.011 0.000 0.288 362 L C 0.048 176.963 176.870 0.074 0.000 1.046 362 L CA -0.660 54.262 54.840 0.135 0.000 0.805 362 L CB 1.251 43.417 42.059 0.178 0.000 1.193 362 L HN 0.493 nan 8.230 nan 0.000 0.426 363 D N 2.251 122.706 120.400 0.092 0.000 2.399 363 D HA 0.013 4.660 4.640 0.011 0.000 0.241 363 D C 1.093 177.468 176.300 0.124 0.000 1.133 363 D CA -0.177 53.870 54.000 0.078 0.000 0.890 363 D CB 1.072 41.918 40.800 0.076 0.000 1.201 363 D HN 0.359 nan 8.370 nan 0.000 0.432 364 R N 1.865 122.428 120.500 0.106 0.000 2.134 364 R HA -0.220 4.127 4.340 0.011 0.000 0.248 364 R C 0.538 176.965 176.300 0.212 0.000 1.143 364 R CA 1.693 57.901 56.100 0.179 0.000 0.957 364 R CB -0.256 30.112 30.300 0.114 0.000 0.867 364 R HN 0.441 nan 8.270 nan 0.000 0.441 365 D N 0.628 121.105 120.400 0.128 0.000 2.263 365 D HA -0.119 4.528 4.640 0.011 0.000 0.208 365 D C 1.621 177.978 176.300 0.094 0.000 0.971 365 D CA 0.833 54.889 54.000 0.094 0.000 0.867 365 D CB -0.162 40.678 40.800 0.065 0.000 0.929 365 D HN 0.509 nan 8.370 nan 0.000 0.492 366 E N 0.038 120.322 120.200 0.139 0.000 2.333 366 E HA -0.087 4.270 4.350 0.011 0.000 0.198 366 E C 2.033 178.667 176.600 0.056 0.000 1.007 366 E CA 0.685 57.157 56.400 0.120 0.000 0.845 366 E CB -0.155 29.638 29.700 0.155 0.000 0.766 366 E HN 0.262 nan 8.360 nan 0.000 0.507 367 G N 1.541 110.379 108.800 0.064 0.000 2.509 367 G HA2 -0.244 3.723 3.960 0.011 0.000 0.218 367 G HA3 -0.244 3.723 3.960 0.011 0.000 0.218 367 G C 1.318 176.065 174.900 -0.255 0.000 1.124 367 G CA 0.227 45.102 45.100 -0.376 0.000 0.776 367 G HN 0.158 nan 8.290 nan 0.000 0.547 368 K N -0.350 119.989 120.400 -0.102 0.000 2.360 368 K HA -0.044 4.283 4.320 0.011 0.000 0.201 368 K C 2.244 178.803 176.600 -0.068 0.000 1.046 368 K CA 0.656 56.900 56.287 -0.071 0.000 0.945 368 K CB -0.255 32.232 32.500 -0.023 0.000 0.750 368 K HN 0.318 nan 8.250 nan 0.000 0.464 369 C N 0.534 119.787 119.300 -0.078 0.000 2.432 369 C HA -0.006 4.461 4.460 0.011 0.000 0.280 369 C C 1.007 175.948 174.990 -0.081 0.000 1.353 369 C CA 0.053 59.033 59.018 -0.064 0.000 1.766 369 C CB -0.266 27.429 27.740 -0.076 0.000 1.924 369 C HN 0.061 nan 8.230 nan 0.000 0.509 370 V N 1.199 121.035 119.914 -0.129 0.000 2.444 370 V HA 0.233 4.359 4.120 0.011 0.000 0.294 370 V C -0.034 176.027 176.094 -0.055 0.000 1.022 370 V CA -0.666 61.580 62.300 -0.090 0.000 0.850 370 V CB 1.508 33.260 31.823 -0.119 0.000 0.992 370 V HN 0.353 nan 8.190 nan 0.000 0.426 371 E N 3.461 123.659 120.200 -0.003 0.000 2.465 371 E HA 0.230 4.587 4.350 0.011 0.000 0.260 371 E C 1.308 177.962 176.600 0.090 0.000 0.980 371 E CA 1.082 57.489 56.400 0.012 0.000 0.927 371 E CB 0.403 30.102 29.700 -0.001 0.000 0.934 371 E HN 1.109 nan 8.360 nan 0.000 0.459 372 G N 4.458 113.278 108.800 0.032 0.000 2.212 372 G HA2 -0.318 3.648 3.960 0.011 0.000 0.266 372 G HA3 -0.318 3.648 3.960 0.011 0.000 0.266 372 G C 0.758 175.603 174.900 -0.092 0.000 0.978 372 G CA 0.392 45.527 45.100 0.059 0.000 0.632 372 G HN 0.662 nan 8.290 nan 0.000 0.537 373 I N -0.128 120.283 120.570 -0.266 0.000 2.876 373 I HA 0.127 4.304 4.170 0.011 0.000 0.264 373 I C 2.459 178.249 176.117 -0.544 0.000 1.204 373 I CA 0.978 61.926 61.300 -0.587 0.000 1.485 373 I CB 0.007 37.546 38.000 -0.769 0.000 1.103 373 I HN 0.299 nan 8.210 nan 0.000 0.446 374 L N 1.001 122.002 121.223 -0.370 0.000 2.046 374 L HA -0.247 4.099 4.340 0.011 0.000 0.208 374 L C 2.343 179.166 176.870 -0.078 0.000 1.077 374 L CA 1.983 56.676 54.840 -0.244 0.000 0.747 374 L CB -0.655 41.328 42.059 -0.126 0.000 0.896 374 L HN 0.262 nan 8.230 nan 0.000 0.432 375 E N -0.310 119.853 120.200 -0.061 0.000 2.097 375 E HA -0.270 4.087 4.350 0.011 0.000 0.196 375 E C 2.205 178.825 176.600 0.034 0.000 1.000 375 E CA 2.034 58.433 56.400 -0.002 0.000 0.804 375 E CB -0.236 29.465 29.700 0.001 0.000 0.740 375 E HN 0.654 nan 8.360 nan 0.000 0.454 376 I N 0.193 120.763 120.570 0.000 0.000 2.252 376 I HA -0.231 3.945 4.170 0.011 0.000 0.245 376 I C 2.072 178.326 176.117 0.227 0.000 1.102 376 I CA 0.588 61.930 61.300 0.069 0.000 1.385 376 I CB -0.302 37.696 38.000 -0.002 0.000 1.064 376 I HN 0.121 nan 8.210 nan 0.000 0.414 377 F N 1.346 121.290 119.950 -0.010 0.000 2.126 377 F HA -0.234 4.300 4.527 0.011 0.000 0.299 377 F C 2.346 178.154 175.800 0.013 0.000 1.096 377 F CA 1.217 59.227 58.000 0.015 0.000 1.255 377 F CB -1.127 37.886 39.000 0.023 0.000 0.997 377 F HN 0.148 nan 8.300 nan 0.000 0.479 378 D N -0.396 120.128 120.400 0.206 0.000 2.144 378 D HA -0.156 4.491 4.640 0.011 0.000 0.200 378 D C 2.454 178.809 176.300 0.092 0.000 0.978 378 D CA 0.945 55.016 54.000 0.119 0.000 0.833 378 D CB -0.346 40.503 40.800 0.082 0.000 0.961 378 D HN 0.232 nan 8.370 nan 0.000 0.470 379 M N -0.127 119.532 119.600 0.099 0.000 2.080 379 M HA -0.140 4.347 4.480 0.011 0.000 0.260 379 M C 2.246 178.601 176.300 0.092 0.000 1.068 379 M CA 1.174 56.531 55.300 0.095 0.000 1.109 379 M CB -0.242 32.424 32.600 0.110 0.000 1.342 379 M HN 0.004 nan 8.290 nan 0.000 0.405 380 L N -0.224 121.053 121.223 0.090 0.000 2.056 380 L HA -0.195 4.151 4.340 0.011 0.000 0.207 380 L C 2.352 179.240 176.870 0.031 0.000 1.078 380 L CA 1.060 55.934 54.840 0.056 0.000 0.749 380 L CB -0.574 41.494 42.059 0.014 0.000 0.901 380 L HN 0.305 nan 8.230 nan 0.000 0.433 381 L N -0.527 120.710 121.223 0.023 0.000 2.093 381 L HA -0.181 4.166 4.340 0.011 0.000 0.208 381 L C 2.829 179.712 176.870 0.021 0.000 1.085 381 L CA 1.128 55.973 54.840 0.007 0.000 0.755 381 L CB -0.636 41.431 42.059 0.014 0.000 0.904 381 L HN 0.237 nan 8.230 nan 0.000 0.435 382 A N -0.645 122.195 122.820 0.035 0.000 1.898 382 A HA -0.173 4.154 4.320 0.011 0.000 0.216 382 A C 2.348 179.937 177.584 0.009 0.000 1.181 382 A CA 2.189 54.241 52.037 0.026 0.000 0.620 382 A CB -0.823 18.200 19.000 0.038 0.000 0.819 382 A HN 0.373 nan 8.150 nan 0.000 0.442 383 T N -0.182 114.389 114.554 0.027 0.000 2.821 383 T HA -0.095 4.262 4.350 0.011 0.000 0.267 383 T C 1.982 176.687 174.700 0.007 0.000 1.046 383 T CA 1.782 63.861 62.100 -0.035 0.000 1.139 383 T CB -0.507 68.389 68.868 0.047 0.000 0.871 383 T HN 0.548 nan 8.240 nan 0.000 0.454 384 T N 1.579 116.195 114.554 0.103 0.000 2.684 384 T HA -0.141 4.216 4.350 0.011 0.000 0.267 384 T C 2.292 177.046 174.700 0.090 0.000 1.036 384 T CA 1.567 63.756 62.100 0.147 0.000 1.148 384 T CB -0.520 68.380 68.868 0.054 0.000 0.863 384 T HN 0.373 nan 8.240 nan 0.000 0.436 385 S N 0.457 116.172 115.700 0.024 0.000 2.382 385 S HA -0.137 4.340 4.470 0.011 0.000 0.228 385 S C 2.190 176.781 174.600 -0.014 0.000 1.027 385 S CA 1.283 59.484 58.200 0.001 0.000 0.991 385 S CB -0.194 63.000 63.200 -0.009 0.000 0.823 385 S HN 0.291 nan 8.310 nan 0.000 0.469 386 R N 0.216 120.674 120.500 -0.070 0.000 2.092 386 R HA 0.083 4.429 4.340 0.011 0.000 0.231 386 R C 1.707 177.946 176.300 -0.101 0.000 1.119 386 R CA 1.662 57.676 56.100 -0.143 0.000 0.970 386 R CB -1.089 29.034 30.300 -0.295 0.000 0.864 386 R HN 0.454 nan 8.270 nan 0.000 0.440 387 F N 0.574 120.524 119.950 -0.000 0.000 2.171 387 F HA -0.006 4.526 4.527 0.008 0.000 0.300 387 F C 2.461 178.274 175.800 0.021 0.000 1.090 387 F CA 1.554 59.573 58.000 0.031 0.000 1.293 387 F CB -0.565 38.479 39.000 0.074 0.000 1.013 387 F HN 0.075 nan 8.300 nan 0.000 0.486 388 R N 0.724 121.317 120.500 0.155 0.000 2.081 388 R HA -0.187 4.160 4.340 0.011 0.000 0.235 388 R C 2.033 178.355 176.300 0.036 0.000 1.131 388 R CA 1.937 58.069 56.100 0.053 0.000 0.960 388 R CB -0.324 29.974 30.300 -0.004 0.000 0.856 388 R HN 0.312 nan 8.270 nan 0.000 0.436 389 E N 0.316 120.530 120.200 0.024 0.000 2.077 389 E HA -0.168 4.188 4.350 0.011 0.000 0.193 389 E C 1.951 178.565 176.600 0.022 0.000 0.989 389 E CA 1.250 57.655 56.400 0.008 0.000 0.800 389 E CB -0.049 29.645 29.700 -0.011 0.000 0.746 389 E HN 0.373 nan 8.360 nan 0.000 0.452 390 L N 0.308 121.558 121.223 0.045 0.000 2.465 390 L HA -0.053 4.294 4.340 0.011 0.000 0.224 390 L C 0.084 177.004 176.870 0.083 0.000 1.145 390 L CA 0.353 55.232 54.840 0.065 0.000 0.834 390 L CB -0.258 41.860 42.059 0.098 0.000 0.944 390 L HN 0.021 nan 8.230 nan 0.000 0.451 391 K N 0.428 120.879 120.400 0.085 0.000 3.244 391 K HA -0.197 4.130 4.320 0.011 0.000 0.270 391 K C -0.218 176.460 176.600 0.129 0.000 1.016 391 K CA 0.258 56.595 56.287 0.083 0.000 0.754 391 K CB -1.725 30.803 32.500 0.047 0.000 1.326 391 K HN 0.076 nan 8.250 nan 0.000 0.465 392 L N 1.403 122.743 121.223 0.195 0.000 2.559 392 L HA -0.049 4.298 4.340 0.011 0.000 0.274 392 L C 0.408 177.446 176.870 0.281 0.000 1.205 392 L CA 0.957 55.939 54.840 0.237 0.000 0.907 392 L CB 0.394 42.623 42.059 0.283 0.000 1.153 392 L HN 0.167 nan 8.230 nan 0.000 0.490 393 Q N 3.130 123.041 119.800 0.186 0.000 2.227 393 Q HA 0.069 4.415 4.340 0.011 0.000 0.245 393 Q C 0.605 176.674 176.000 0.115 0.000 0.926 393 Q CA -0.346 55.571 55.803 0.190 0.000 0.895 393 Q CB 1.091 29.890 28.738 0.102 0.000 1.230 393 Q HN 0.759 nan 8.270 nan 0.000 0.450 394 H N 2.144 121.247 119.070 0.056 0.000 2.352 394 H HA -0.132 4.431 4.556 0.012 0.000 0.299 394 H C 1.072 176.311 175.328 -0.148 0.000 1.097 394 H CA 2.218 58.153 56.048 -0.188 0.000 1.311 394 H CB 0.534 30.335 29.762 0.065 0.000 1.377 394 H HN 0.406 nan 8.280 nan 0.000 0.504 395 K N 0.346 120.693 120.400 -0.089 0.000 2.148 395 K HA -0.071 4.255 4.320 0.011 0.000 0.204 395 K C 2.273 178.796 176.600 -0.128 0.000 1.050 395 K CA 1.380 57.590 56.287 -0.128 0.000 0.942 395 K CB 0.052 32.550 32.500 -0.004 0.000 0.724 395 K HN 0.499 nan 8.250 nan 0.000 0.446 396 E N -0.585 119.566 120.200 -0.081 0.000 2.051 396 E HA -0.249 4.108 4.350 0.011 0.000 0.192 396 E C 1.795 178.305 176.600 -0.150 0.000 0.991 396 E CA 1.399 57.757 56.400 -0.070 0.000 0.799 396 E CB -0.316 29.381 29.700 -0.005 0.000 0.748 396 E HN 0.359 nan 8.360 nan 0.000 0.449 397 Y N 1.824 121.889 120.300 -0.390 0.000 2.114 397 Y HA -0.282 4.274 4.550 0.010 0.000 0.282 397 Y C 1.896 177.529 175.900 -0.445 0.000 1.165 397 Y CA 1.608 59.376 58.100 -0.554 0.000 1.148 397 Y CB -0.394 37.414 38.460 -1.086 0.000 0.972 397 Y HN -0.052 nan 8.280 nan 0.000 0.504 398 L N -0.946 119.864 121.223 -0.687 0.000 2.017 398 L HA -0.299 4.048 4.340 0.011 0.000 0.208 398 L C 2.676 179.330 176.870 -0.360 0.000 1.073 398 L CA 1.527 55.993 54.840 -0.623 0.000 0.745 398 L CB -1.014 40.801 42.059 -0.408 0.000 0.894 398 L HN 0.367 nan 8.230 nan 0.000 0.432 399 C N -1.164 117.995 119.300 -0.235 0.000 2.440 399 C HA -0.097 4.370 4.460 0.011 0.000 0.278 399 C C 2.825 177.745 174.990 -0.118 0.000 1.295 399 C CA 0.295 59.234 59.018 -0.131 0.000 1.738 399 C CB -0.497 27.205 27.740 -0.064 0.000 1.987 399 C HN 0.344 nan 8.230 nan 0.000 0.492 400 V N 1.003 120.826 119.914 -0.151 0.000 2.427 400 V HA -0.197 3.930 4.120 0.011 0.000 0.248 400 V C 2.524 178.554 176.094 -0.107 0.000 1.051 400 V CA 1.940 64.185 62.300 -0.091 0.000 1.048 400 V CB -0.612 31.167 31.823 -0.073 0.000 0.666 400 V HN 0.569 nan 8.190 nan 0.000 0.456 401 K N 0.269 120.524 120.400 -0.242 0.000 2.097 401 K HA -0.137 4.190 4.320 0.011 0.000 0.205 401 K C 2.182 178.823 176.600 0.069 0.000 1.050 401 K CA 1.425 57.603 56.287 -0.182 0.000 0.938 401 K CB -0.278 31.930 32.500 -0.485 0.000 0.718 401 K HN 0.427 nan 8.250 nan 0.000 0.442 402 A N 1.037 123.894 122.820 0.061 0.000 1.898 402 A HA -0.153 4.173 4.320 0.011 0.000 0.216 402 A C 2.086 179.689 177.584 0.032 0.000 1.181 402 A CA 1.565 53.647 52.037 0.075 0.000 0.620 402 A CB -0.451 18.529 19.000 -0.034 0.000 0.819 402 A HN 0.325 nan 8.150 nan 0.000 0.442 403 M N -0.646 118.961 119.600 0.011 0.000 2.149 403 M HA -0.130 4.357 4.480 0.011 0.000 0.261 403 M C 2.024 178.353 176.300 0.049 0.000 1.064 403 M CA 1.504 56.818 55.300 0.022 0.000 1.102 403 M CB -0.575 32.035 32.600 0.016 0.000 1.369 403 M HN 0.400 nan 8.290 nan 0.000 0.408 404 I N 0.048 120.655 120.570 0.062 0.000 2.208 404 I HA -0.305 3.872 4.170 0.011 0.000 0.245 404 I C 2.421 178.600 176.117 0.103 0.000 1.097 404 I CA 1.035 62.382 61.300 0.080 0.000 1.363 404 I CB -0.413 37.631 38.000 0.073 0.000 1.051 404 I HN 0.279 nan 8.210 nan 0.000 0.413 405 L N 0.641 121.948 121.223 0.140 0.000 2.046 405 L HA -0.170 4.177 4.340 0.011 0.000 0.208 405 L C 2.138 179.071 176.870 0.104 0.000 1.077 405 L CA 1.939 56.861 54.840 0.138 0.000 0.747 405 L CB -0.348 41.766 42.059 0.092 0.000 0.896 405 L HN 0.142 nan 8.230 nan 0.000 0.432 406 L N -0.703 120.565 121.223 0.074 0.000 2.418 406 L HA -0.007 4.340 4.340 0.011 0.000 0.218 406 L C 1.504 178.412 176.870 0.063 0.000 1.125 406 L CA 0.506 55.389 54.840 0.071 0.000 0.835 406 L CB -0.512 41.572 42.059 0.043 0.000 0.953 406 L HN 0.409 nan 8.230 nan 0.000 0.454 407 N N 0.155 118.892 118.700 0.062 0.000 2.466 407 N HA 0.060 4.807 4.740 0.011 0.000 0.251 407 N C -0.217 175.330 175.510 0.061 0.000 1.164 407 N CA -0.212 52.872 53.050 0.057 0.000 0.888 407 N CB 0.380 38.899 38.487 0.053 0.000 1.177 407 N HN 0.139 nan 8.380 nan 0.000 0.498 408 S N -0.657 115.081 115.700 0.062 0.000 2.745 408 S HA 0.180 4.657 4.470 0.011 0.000 0.292 408 S C -0.022 174.612 174.600 0.056 0.000 1.133 408 S CA -0.630 57.606 58.200 0.060 0.000 0.998 408 S CB 1.673 64.908 63.200 0.059 0.000 1.087 408 S HN 0.274 nan 8.310 nan 0.000 0.551 409 S N 0.993 116.732 115.700 0.065 0.000 2.549 409 S HA 0.174 4.651 4.470 0.011 0.000 0.286 409 S C -0.162 174.461 174.600 0.039 0.000 1.314 409 S CA 0.059 58.309 58.200 0.084 0.000 1.062 409 S CB -0.238 63.047 63.200 0.142 0.000 0.865 409 S HN 0.539 nan 8.310 nan 0.000 0.498 410 M N 5.619 125.243 119.600 0.040 0.000 3.402 410 M HA 0.136 4.622 4.480 0.011 0.000 0.372 410 M C -0.820 175.475 176.300 -0.008 0.000 1.610 410 M CA -0.419 54.865 55.300 -0.026 0.000 0.650 410 M CB -0.074 32.532 32.600 0.011 0.000 1.421 410 M HN 0.827 nan 8.290 nan 0.000 0.493 411 Y N 0.238 120.571 120.300 0.056 0.000 2.903 411 Y HA 0.298 4.855 4.550 0.011 0.000 0.338 411 Y C -2.181 173.752 175.900 0.055 0.000 1.265 411 Y CA -1.513 56.615 58.100 0.048 0.000 1.532 411 Y CB -0.699 37.785 38.460 0.039 0.000 1.293 411 Y HN 0.238 nan 8.280 nan 0.000 0.609 412 P HA 0.202 nan 4.420 nan 0.000 0.268 412 P C -0.750 176.654 177.300 0.174 0.000 1.204 412 P CA 0.086 63.270 63.100 0.141 0.000 0.768 412 P CB 0.760 32.522 31.700 0.102 0.000 0.842 413 L N 1.671 122.936 121.223 0.070 0.000 2.257 413 L HA 0.578 4.925 4.340 0.011 0.000 0.257 413 L C -0.606 176.234 176.870 -0.051 0.000 1.033 413 L CA -1.334 53.538 54.840 0.054 0.000 0.835 413 L CB 2.070 44.171 42.059 0.070 0.000 1.398 413 L HN -0.033 nan 8.230 nan 0.000 0.429 414 V N 0.201 120.073 119.914 -0.070 0.000 2.357 414 V HA 0.418 4.545 4.120 0.011 0.000 0.284 414 V C -0.020 175.954 176.094 -0.200 0.000 1.018 414 V CA -0.462 61.777 62.300 -0.103 0.000 0.841 414 V CB 1.452 33.249 31.823 -0.044 0.000 0.991 414 V HN 0.873 nan 8.190 nan 0.000 0.437 415 T N 1.851 116.237 114.554 -0.279 0.000 2.918 415 T HA 0.682 5.039 4.350 0.011 0.000 0.286 415 T C 1.102 175.686 174.700 -0.195 0.000 1.026 415 T CA 0.011 61.900 62.100 -0.352 0.000 1.031 415 T CB 2.138 70.642 68.868 -0.607 0.000 1.046 415 T HN 0.596 nan 8.240 nan 0.000 0.479 416 A N 1.665 124.397 122.820 -0.147 0.000 1.969 416 A HA 0.202 4.529 4.320 0.011 0.000 0.218 416 A C 1.495 179.030 177.584 -0.081 0.000 1.169 416 A CA 0.986 52.970 52.037 -0.088 0.000 0.635 416 A CB -0.844 18.121 19.000 -0.059 0.000 0.810 416 A HN 0.807 nan 8.150 nan 0.000 0.445 421 D N 0.199 120.583 120.400 -0.028 0.000 2.355 421 D HA 0.041 4.688 4.640 0.011 0.000 0.218 421 D C 1.786 178.071 176.300 -0.026 0.000 1.004 421 D CA 1.279 55.262 54.000 -0.028 0.000 0.880 421 D CB 0.431 41.210 40.800 -0.035 0.000 0.911 421 D HN 0.351 nan 8.370 nan 0.000 0.528 422 S N -0.679 115.006 115.700 -0.025 0.000 2.368 422 S HA -0.125 4.352 4.470 0.011 0.000 0.225 422 S C 2.009 176.601 174.600 -0.013 0.000 1.030 422 S CA 1.596 59.781 58.200 -0.026 0.000 0.999 422 S CB 0.040 63.225 63.200 -0.026 0.000 0.844 422 S HN 0.170 nan 8.310 nan 0.000 0.459 423 S N 1.447 117.146 115.700 -0.003 0.000 2.368 423 S HA -0.036 4.441 4.470 0.011 0.000 0.225 423 S C 1.946 176.555 174.600 0.014 0.000 1.030 423 S CA 0.956 59.161 58.200 0.009 0.000 0.999 423 S CB -0.327 62.881 63.200 0.013 0.000 0.844 423 S HN 0.522 nan 8.310 nan 0.000 0.459 424 R N 1.141 121.645 120.500 0.006 0.000 2.075 424 R HA -0.013 4.334 4.340 0.011 0.000 0.232 424 R C 2.453 178.769 176.300 0.027 0.000 1.126 424 R CA 1.230 57.337 56.100 0.011 0.000 0.963 424 R CB -0.246 30.048 30.300 -0.011 0.000 0.858 424 R HN 0.320 nan 8.270 nan 0.000 0.435 425 K N 0.814 121.220 120.400 0.009 0.000 2.044 425 K HA -0.197 4.130 4.320 0.011 0.000 0.210 425 K C 2.056 178.688 176.600 0.054 0.000 1.049 425 K CA 1.318 57.620 56.287 0.026 0.000 0.927 425 K CB -0.209 32.286 32.500 -0.009 0.000 0.713 425 K HN -0.004 nan 8.250 nan 0.000 0.443 426 L N 0.782 122.021 121.223 0.027 0.000 2.012 426 L HA -0.150 4.197 4.340 0.011 0.000 0.210 426 L C 2.156 179.052 176.870 0.044 0.000 1.073 426 L CA 2.257 57.115 54.840 0.029 0.000 0.748 426 L CB -0.870 41.200 42.059 0.019 0.000 0.891 426 L HN 0.248 nan 8.230 nan 0.000 0.431 427 A N -1.604 121.247 122.820 0.051 0.000 1.933 427 A HA -0.301 4.026 4.320 0.011 0.000 0.218 427 A C 2.279 179.905 177.584 0.071 0.000 1.175 427 A CA 1.771 53.839 52.037 0.053 0.000 0.628 427 A CB -1.057 17.974 19.000 0.051 0.000 0.814 427 A HN 0.738 nan 8.150 nan 0.000 0.444 428 H N -0.648 118.417 119.070 -0.008 0.000 2.353 428 H HA -0.054 4.510 4.556 0.012 0.000 0.300 428 H C 1.632 176.951 175.328 -0.015 0.000 1.090 428 H CA 1.825 57.865 56.048 -0.013 0.000 1.327 428 H CB -0.138 29.614 29.762 -0.017 0.000 1.383 428 H HN 0.310 nan 8.280 nan 0.000 0.508 429 L N -0.358 120.857 121.223 -0.013 0.000 2.027 429 L HA -0.101 4.246 4.340 0.011 0.000 0.206 429 L C 2.400 179.226 176.870 -0.073 0.000 1.074 429 L CA 1.146 55.946 54.840 -0.067 0.000 0.745 429 L CB -0.995 41.064 42.059 0.000 0.000 0.898 429 L HN 0.339 nan 8.230 nan 0.000 0.433 430 L N -0.377 120.828 121.223 -0.031 0.000 2.083 430 L HA -0.173 4.173 4.340 0.011 0.000 0.209 430 L C 2.210 179.055 176.870 -0.042 0.000 1.083 430 L CA 1.614 56.441 54.840 -0.022 0.000 0.752 430 L CB -0.862 41.201 42.059 0.006 0.000 0.899 430 L HN 0.287 nan 8.230 nan 0.000 0.433 431 N N 0.158 118.824 118.700 -0.057 0.000 2.166 431 N HA -0.127 4.620 4.740 0.011 0.000 0.186 431 N C 1.821 177.267 175.510 -0.107 0.000 1.019 431 N CA 1.555 54.564 53.050 -0.068 0.000 0.856 431 N CB -0.442 38.006 38.487 -0.065 0.000 0.993 431 N HN 0.531 nan 8.380 nan 0.000 0.426 432 A N 0.349 123.062 122.820 -0.178 0.000 1.930 432 A HA -0.034 4.293 4.320 0.011 0.000 0.217 432 A C 2.435 179.948 177.584 -0.117 0.000 1.175 432 A CA 1.056 52.982 52.037 -0.184 0.000 0.627 432 A CB -0.590 18.255 19.000 -0.258 0.000 0.815 432 A HN 0.104 nan 8.150 nan 0.000 0.443 433 V N -0.198 119.660 119.914 -0.093 0.000 2.427 433 V HA -0.200 3.927 4.120 0.011 0.000 0.248 433 V C 2.706 178.779 176.094 -0.034 0.000 1.051 433 V CA 2.370 64.632 62.300 -0.064 0.000 1.048 433 V CB -1.236 30.553 31.823 -0.056 0.000 0.666 433 V HN 0.594 nan 8.190 nan 0.000 0.456 434 T N -0.389 114.149 114.554 -0.027 0.000 2.746 434 T HA -0.206 4.151 4.350 0.011 0.000 0.267 434 T C 1.688 176.393 174.700 0.009 0.000 1.039 434 T CA 1.705 63.803 62.100 -0.004 0.000 1.142 434 T CB -0.383 68.484 68.868 -0.002 0.000 0.866 434 T HN 0.438 nan 8.240 nan 0.000 0.444 435 D N 1.181 121.574 120.400 -0.011 0.000 2.149 435 D HA -0.025 4.622 4.640 0.011 0.000 0.198 435 D C 2.344 178.672 176.300 0.045 0.000 0.990 435 D CA 1.222 55.225 54.000 0.006 0.000 0.839 435 D CB -0.413 40.365 40.800 -0.037 0.000 0.948 435 D HN 0.406 nan 8.370 nan 0.000 0.460 436 A N 0.647 123.473 122.820 0.010 0.000 1.902 436 A HA -0.141 4.185 4.320 0.011 0.000 0.217 436 A C 2.161 179.846 177.584 0.168 0.000 1.181 436 A CA 0.987 53.058 52.037 0.058 0.000 0.623 436 A CB -0.685 18.301 19.000 -0.024 0.000 0.818 436 A HN 0.253 nan 8.150 nan 0.000 0.443 437 L N 0.020 121.295 121.223 0.087 0.000 2.046 437 L HA -0.105 4.242 4.340 0.011 0.000 0.208 437 L C 2.365 179.293 176.870 0.097 0.000 1.077 437 L CA 1.894 56.781 54.840 0.079 0.000 0.747 437 L CB -0.581 41.500 42.059 0.037 0.000 0.896 437 L HN 0.147 nan 8.230 nan 0.000 0.432 438 V N -1.160 118.813 119.914 0.098 0.000 2.392 438 V HA -0.323 3.804 4.120 0.011 0.000 0.249 438 V C 2.174 178.353 176.094 0.141 0.000 1.059 438 V CA 2.148 64.505 62.300 0.095 0.000 1.051 438 V CB -1.027 30.844 31.823 0.081 0.000 0.658 438 V HN 0.792 nan 8.190 nan 0.000 0.455 439 W N 0.303 121.595 121.300 -0.013 0.000 2.363 439 W HA -0.164 4.498 4.660 0.004 0.000 0.296 439 W C 2.235 178.748 176.519 -0.009 0.000 1.212 439 W CA 1.898 59.236 57.345 -0.011 0.000 1.260 439 W CB -0.246 29.205 29.460 -0.016 0.000 1.131 439 W HN 0.047 nan 8.180 nan 0.000 0.530 440 V N 1.284 121.259 119.914 0.101 0.000 2.307 440 V HA -0.320 3.807 4.120 0.011 0.000 0.245 440 V C 2.216 178.222 176.094 -0.146 0.000 1.045 440 V CA 2.164 64.392 62.300 -0.119 0.000 1.024 440 V CB -0.896 30.949 31.823 0.037 0.000 0.651 440 V HN 0.188 nan 8.190 nan 0.000 0.449 441 I N 0.811 121.351 120.570 -0.050 0.000 2.335 441 I HA -0.242 3.935 4.170 0.011 0.000 0.251 441 I C 2.543 178.613 176.117 -0.079 0.000 1.129 441 I CA 1.475 62.748 61.300 -0.045 0.000 1.402 441 I CB -0.579 37.420 38.000 -0.003 0.000 1.069 441 I HN 0.289 nan 8.210 nan 0.000 0.424 442 A N 0.677 123.435 122.820 -0.103 0.000 2.121 442 A HA -0.163 4.164 4.320 0.011 0.000 0.218 442 A C 2.211 179.691 177.584 -0.173 0.000 1.154 442 A CA 1.175 53.144 52.037 -0.114 0.000 0.679 442 A CB -0.413 18.538 19.000 -0.081 0.000 0.795 442 A HN 0.367 nan 8.150 nan 0.000 0.458 443 K N 0.461 120.707 120.400 -0.256 0.000 2.211 443 K HA -0.102 4.225 4.320 0.011 0.000 0.203 443 K C 2.187 178.702 176.600 -0.141 0.000 1.050 443 K CA 1.344 57.483 56.287 -0.247 0.000 0.945 443 K CB -0.151 32.155 32.500 -0.323 0.000 0.732 443 K HN 0.654 nan 8.250 nan 0.000 0.451 444 S N 0.034 115.671 115.700 -0.106 0.000 2.447 444 S HA -0.053 4.423 4.470 0.011 0.000 0.233 444 S C 1.706 176.275 174.600 -0.051 0.000 1.006 444 S CA 0.884 59.046 58.200 -0.064 0.000 0.957 444 S CB -0.422 62.752 63.200 -0.043 0.000 0.773 444 S HN 0.453 nan 8.310 nan 0.000 0.507 445 G N 1.828 110.594 108.800 -0.057 0.000 2.175 445 G HA2 -0.326 3.641 3.960 0.011 0.000 0.265 445 G HA3 -0.326 3.641 3.960 0.011 0.000 0.265 445 G C 0.262 175.146 174.900 -0.027 0.000 0.979 445 G CA 0.524 45.599 45.100 -0.041 0.000 0.663 445 G HN 1.085 nan 8.290 nan 0.000 0.533 446 I N -0.397 120.158 120.570 -0.024 0.000 3.327 446 I HA 0.561 4.738 4.170 0.011 0.000 0.280 446 I C 1.195 177.305 176.117 -0.011 0.000 1.207 446 I CA -0.187 61.104 61.300 -0.015 0.000 1.280 446 I CB 0.296 38.290 38.000 -0.011 0.000 1.417 446 I HN 0.458 nan 8.210 nan 0.000 0.639 447 S N 1.506 117.202 115.700 -0.007 0.000 2.580 447 S HA -0.008 4.469 4.470 0.011 0.000 0.266 447 S C 1.196 175.794 174.600 -0.003 0.000 1.354 447 S CA 0.097 58.295 58.200 -0.004 0.000 1.008 447 S CB 1.296 64.494 63.200 -0.002 0.000 0.898 447 S HN 0.826 nan 8.310 nan 0.000 0.555 448 S N 0.932 116.631 115.700 -0.000 0.000 2.368 448 S HA -0.225 4.252 4.470 0.011 0.000 0.225 448 S C 2.077 176.680 174.600 0.004 0.000 1.030 448 S CA 1.787 59.989 58.200 0.003 0.000 0.999 448 S CB -0.896 62.306 63.200 0.005 0.000 0.844 448 S HN 0.933 nan 8.310 nan 0.000 0.459 449 Q N 0.574 120.376 119.800 0.003 0.000 2.124 449 Q HA -0.071 4.276 4.340 0.011 0.000 0.202 449 Q C 2.053 178.055 176.000 0.004 0.000 0.977 449 Q CA 1.748 57.553 55.803 0.004 0.000 0.850 449 Q CB -0.675 28.064 28.738 0.003 0.000 0.901 449 Q HN 0.435 nan 8.270 nan 0.000 0.429 450 Q N 0.240 120.041 119.800 0.002 0.000 2.172 450 Q HA -0.090 4.257 4.340 0.011 0.000 0.200 450 Q C 2.116 178.118 176.000 0.003 0.000 0.964 450 Q CA 1.556 57.360 55.803 0.002 0.000 0.855 450 Q CB -0.012 28.725 28.738 -0.000 0.000 0.918 450 Q HN 0.694 nan 8.270 nan 0.000 0.444 451 Q N -0.307 119.494 119.800 0.003 0.000 2.079 451 Q HA -0.071 4.276 4.340 0.011 0.000 0.200 451 Q C 2.214 178.221 176.000 0.011 0.000 0.974 451 Q CA 1.357 57.163 55.803 0.005 0.000 0.840 451 Q CB 0.055 28.795 28.738 0.002 0.000 0.898 451 Q HN 0.211 nan 8.270 nan 0.000 0.430 452 S N 0.745 116.451 115.700 0.010 0.000 2.368 452 S HA -0.148 4.329 4.470 0.011 0.000 0.224 452 S C 1.815 176.423 174.600 0.012 0.000 1.029 452 S CA 1.148 59.356 58.200 0.013 0.000 0.988 452 S CB -0.148 63.059 63.200 0.011 0.000 0.838 452 S HN 0.252 nan 8.310 nan 0.000 0.462 453 M N 1.859 121.464 119.600 0.009 0.000 2.159 453 M HA 0.013 4.500 4.480 0.011 0.000 0.263 453 M C 1.911 178.217 176.300 0.010 0.000 1.063 453 M CA 1.399 56.703 55.300 0.008 0.000 1.110 453 M CB -0.355 32.248 32.600 0.005 0.000 1.374 453 M HN 0.144 nan 8.290 nan 0.000 0.411 454 R N -0.542 119.967 120.500 0.013 0.000 2.066 454 R HA -0.135 4.212 4.340 0.011 0.000 0.232 454 R C 2.116 178.433 176.300 0.028 0.000 1.131 454 R CA 1.623 57.735 56.100 0.021 0.000 0.955 454 R CB -0.616 29.697 30.300 0.021 0.000 0.851 454 R HN 0.436 nan 8.270 nan 0.000 0.432 455 L N 0.894 122.132 121.223 0.026 0.000 2.013 455 L HA -0.150 4.197 4.340 0.011 0.000 0.212 455 L C 2.283 179.171 176.870 0.029 0.000 1.073 455 L CA 2.347 57.206 54.840 0.031 0.000 0.753 455 L CB -0.702 41.374 42.059 0.028 0.000 0.890 455 L HN 0.284 nan 8.230 nan 0.000 0.432 456 A N -0.600 122.233 122.820 0.021 0.000 1.902 456 A HA -0.215 4.111 4.320 0.011 0.000 0.217 456 A C 2.112 179.701 177.584 0.008 0.000 1.181 456 A CA 1.811 53.858 52.037 0.016 0.000 0.623 456 A CB -0.825 18.182 19.000 0.012 0.000 0.818 456 A HN 0.624 nan 8.150 nan 0.000 0.443 457 N N 0.207 118.908 118.700 0.002 0.000 2.104 457 N HA -0.117 4.630 4.740 0.011 0.000 0.190 457 N C 1.696 177.192 175.510 -0.023 0.000 1.024 457 N CA 1.478 54.515 53.050 -0.021 0.000 0.853 457 N CB -0.494 37.980 38.487 -0.022 0.000 1.008 457 N HN 0.524 nan 8.380 nan 0.000 0.424 458 L N 0.605 121.849 121.223 0.035 0.000 2.027 458 L HA -0.078 4.269 4.340 0.011 0.000 0.206 458 L C 2.228 179.149 176.870 0.085 0.000 1.074 458 L CA 0.824 55.728 54.840 0.106 0.000 0.745 458 L CB -0.424 41.716 42.059 0.135 0.000 0.898 458 L HN 0.110 nan 8.230 nan 0.000 0.433 459 L N -1.187 120.069 121.223 0.056 0.000 2.156 459 L HA -0.171 4.176 4.340 0.011 0.000 0.208 459 L C 2.594 179.489 176.870 0.041 0.000 1.095 459 L CA 0.930 55.803 54.840 0.055 0.000 0.770 459 L CB -0.384 41.703 42.059 0.046 0.000 0.914 459 L HN 0.327 nan 8.230 nan 0.000 0.439 460 M N -0.318 119.289 119.600 0.012 0.000 2.279 460 M HA -0.202 4.284 4.480 0.011 0.000 0.264 460 M C 2.059 178.345 176.300 -0.024 0.000 1.062 460 M CA 1.602 56.906 55.300 0.008 0.000 1.099 460 M CB -0.196 32.396 32.600 -0.012 0.000 1.394 460 M HN 0.282 nan 8.290 nan 0.000 0.426 461 L N -0.368 120.783 121.223 -0.121 0.000 2.395 461 L HA -0.123 4.224 4.340 0.011 0.000 0.218 461 L C 2.065 178.957 176.870 0.036 0.000 1.130 461 L CA 0.263 54.956 54.840 -0.244 0.000 0.826 461 L CB -0.428 41.355 42.059 -0.459 0.000 0.941 461 L HN 0.331 nan 8.230 nan 0.000 0.451 462 L N -0.356 120.926 121.223 0.099 0.000 2.079 462 L HA -0.234 4.112 4.340 0.011 0.000 0.210 462 L C 2.856 179.812 176.870 0.144 0.000 1.081 462 L CA 1.705 56.623 54.840 0.129 0.000 0.752 462 L CB -0.716 41.405 42.059 0.102 0.000 0.896 462 L HN 0.423 nan 8.230 nan 0.000 0.433 463 S N -1.687 114.111 115.700 0.162 0.000 2.402 463 S HA -0.185 4.292 4.470 0.011 0.000 0.229 463 S C 1.817 176.536 174.600 0.198 0.000 1.021 463 S CA 0.761 59.058 58.200 0.160 0.000 0.974 463 S CB -0.695 62.583 63.200 0.130 0.000 0.800 463 S HN 0.515 nan 8.310 nan 0.000 0.484 464 H N 0.541 119.637 119.070 0.045 0.000 2.389 464 H HA 0.038 4.601 4.556 0.012 0.000 0.299 464 H C 2.233 177.617 175.328 0.093 0.000 1.081 464 H CA 1.433 57.513 56.048 0.053 0.000 1.345 464 H CB -0.083 29.675 29.762 -0.008 0.000 1.393 464 H HN 0.317 nan 8.280 nan 0.000 0.520 465 V N 1.161 121.208 119.914 0.221 0.000 2.358 465 V HA -0.233 3.894 4.120 0.011 0.000 0.246 465 V C 2.567 178.724 176.094 0.106 0.000 1.047 465 V CA 1.760 64.154 62.300 0.158 0.000 1.035 465 V CB -0.427 31.492 31.823 0.159 0.000 0.658 465 V HN 0.223 nan 8.190 nan 0.000 0.452 466 R N -0.221 120.343 120.500 0.106 0.000 2.081 466 R HA -0.175 4.172 4.340 0.011 0.000 0.235 466 R C 2.389 178.717 176.300 0.047 0.000 1.131 466 R CA 1.765 57.903 56.100 0.063 0.000 0.960 466 R CB -0.987 29.358 30.300 0.075 0.000 0.856 466 R HN 0.659 nan 8.270 nan 0.000 0.436 467 H N -0.260 118.819 119.070 0.015 0.000 2.290 467 H HA -0.087 4.476 4.556 0.011 0.000 0.298 467 H C 1.529 176.855 175.328 -0.004 0.000 1.087 467 H CA 2.121 58.165 56.048 -0.008 0.000 1.291 467 H CB -0.068 29.668 29.762 -0.044 0.000 1.369 467 H HN 0.339 nan 8.280 nan 0.000 0.492 468 A N 0.516 123.364 122.820 0.047 0.000 1.902 468 A HA -0.184 4.143 4.320 0.011 0.000 0.217 468 A C 2.811 180.364 177.584 -0.051 0.000 1.181 468 A CA 2.196 54.243 52.037 0.016 0.000 0.623 468 A CB -0.851 18.196 19.000 0.078 0.000 0.818 468 A HN 0.665 nan 8.150 nan 0.000 0.443 469 S N 0.676 116.342 115.700 -0.058 0.000 2.382 469 S HA -0.221 4.256 4.470 0.011 0.000 0.228 469 S C 1.745 176.249 174.600 -0.158 0.000 1.027 469 S CA 1.409 59.536 58.200 -0.121 0.000 0.991 469 S CB -0.731 62.390 63.200 -0.131 0.000 0.823 469 S HN 0.567 nan 8.310 nan 0.000 0.469 470 N N 2.324 120.935 118.700 -0.148 0.000 2.043 470 N HA -0.054 4.692 4.740 0.011 0.000 0.193 470 N C 1.680 177.103 175.510 -0.145 0.000 1.037 470 N CA 1.460 54.421 53.050 -0.148 0.000 0.851 470 N CB -0.379 38.006 38.487 -0.171 0.000 1.027 470 N HN 0.390 nan 8.380 nan 0.000 0.422 471 K N 0.503 120.797 120.400 -0.177 0.000 2.057 471 K HA 0.003 4.330 4.320 0.011 0.000 0.207 471 K C 2.090 178.666 176.600 -0.040 0.000 1.049 471 K CA 1.042 57.265 56.287 -0.106 0.000 0.931 471 K CB -0.972 31.463 32.500 -0.108 0.000 0.714 471 K HN 0.296 nan 8.250 nan 0.000 0.440 472 G N 1.109 109.876 108.800 -0.055 0.000 2.422 472 G HA2 -0.270 3.697 3.960 0.011 0.000 0.218 472 G HA3 -0.270 3.697 3.960 0.011 0.000 0.218 472 G C 1.646 176.534 174.900 -0.020 0.000 1.146 472 G CA 0.975 46.063 45.100 -0.020 0.000 0.769 472 G HN 0.206 nan 8.290 nan 0.000 0.547 473 M N 0.742 120.269 119.600 -0.122 0.000 2.086 473 M HA 0.029 4.516 4.480 0.011 0.000 0.261 473 M C 2.365 178.623 176.300 -0.070 0.000 1.067 473 M CA 1.655 56.851 55.300 -0.173 0.000 1.116 473 M CB -0.393 32.007 32.600 -0.333 0.000 1.348 473 M HN 0.353 nan 8.290 nan 0.000 0.407 474 E N -1.275 118.903 120.200 -0.036 0.000 2.085 474 E HA -0.282 4.075 4.350 0.011 0.000 0.194 474 E C 2.138 178.748 176.600 0.017 0.000 0.994 474 E CA 1.452 57.852 56.400 -0.000 0.000 0.801 474 E CB -0.529 29.173 29.700 0.003 0.000 0.743 474 E HN 0.633 nan 8.360 nan 0.000 0.453 475 H N 0.767 119.815 119.070 -0.036 0.000 2.321 475 H HA -0.127 4.436 4.556 0.012 0.000 0.300 475 H C 2.281 177.601 175.328 -0.013 0.000 1.087 475 H CA 1.345 57.377 56.048 -0.027 0.000 1.319 475 H CB -0.069 29.674 29.762 -0.031 0.000 1.379 475 H HN 0.138 nan 8.280 nan 0.000 0.501 476 L N 1.078 122.367 121.223 0.110 0.000 2.046 476 L HA -0.133 4.214 4.340 0.011 0.000 0.208 476 L C 2.581 179.457 176.870 0.009 0.000 1.077 476 L CA 1.254 56.142 54.840 0.080 0.000 0.747 476 L CB -0.906 41.234 42.059 0.135 0.000 0.896 476 L HN 0.251 nan 8.230 nan 0.000 0.432 477 L N -0.570 120.657 121.223 0.007 0.000 2.083 477 L HA -0.215 4.132 4.340 0.011 0.000 0.209 477 L C 2.296 179.153 176.870 -0.021 0.000 1.083 477 L CA 1.586 56.432 54.840 0.011 0.000 0.752 477 L CB -0.632 41.443 42.059 0.027 0.000 0.899 477 L HN 0.424 nan 8.230 nan 0.000 0.433 478 N N -0.472 118.189 118.700 -0.065 0.000 2.216 478 N HA -0.163 4.584 4.740 0.011 0.000 0.183 478 N C 1.912 177.353 175.510 -0.115 0.000 1.017 478 N CA 1.092 54.087 53.050 -0.092 0.000 0.861 478 N CB 0.080 38.493 38.487 -0.123 0.000 0.986 478 N HN 0.072 nan 8.380 nan 0.000 0.428 479 M N 0.657 120.157 119.600 -0.166 0.000 2.159 479 M HA -0.119 4.368 4.480 0.011 0.000 0.263 479 M C 2.060 178.326 176.300 -0.057 0.000 1.063 479 M CA 1.219 56.441 55.300 -0.130 0.000 1.110 479 M CB -0.866 31.651 32.600 -0.138 0.000 1.374 479 M HN 0.277 nan 8.290 nan 0.000 0.411 480 K N -0.178 120.203 120.400 -0.032 0.000 2.002 480 K HA -0.200 4.127 4.320 0.011 0.000 0.209 480 K C 2.307 178.902 176.600 -0.009 0.000 1.048 480 K CA 1.760 58.043 56.287 -0.006 0.000 0.930 480 K CB -0.364 32.144 32.500 0.013 0.000 0.714 480 K HN 0.406 nan 8.250 nan 0.000 0.438 481 C N 1.856 121.149 119.300 -0.012 0.000 2.403 481 C HA -0.077 4.390 4.460 0.011 0.000 0.277 481 C C 1.967 176.948 174.990 -0.014 0.000 1.248 481 C CA 1.214 60.227 59.018 -0.009 0.000 1.762 481 C CB -0.655 27.079 27.740 -0.010 0.000 2.014 481 C HN 0.405 nan 8.230 nan 0.000 0.486 482 K N 0.129 120.514 120.400 -0.025 0.000 2.417 482 K HA 0.148 4.475 4.320 0.011 0.000 0.196 482 K C 0.399 176.987 176.600 -0.019 0.000 1.023 482 K CA 0.324 56.596 56.287 -0.025 0.000 1.122 482 K CB -0.282 32.195 32.500 -0.038 0.000 0.850 482 K HN 0.666 nan 8.250 nan 0.000 0.521 483 N N -0.364 118.328 118.700 -0.014 0.000 2.714 483 N HA -0.190 4.557 4.740 0.011 0.000 0.250 483 N C 0.544 176.049 175.510 -0.009 0.000 1.117 483 N CA 0.312 53.357 53.050 -0.008 0.000 0.719 483 N CB -1.489 36.995 38.487 -0.004 0.000 1.081 483 N HN -0.037 nan 8.380 nan 0.000 0.557 484 V N -1.065 118.839 119.914 -0.017 0.000 2.548 484 V HA 0.000 4.127 4.120 0.011 0.000 0.249 484 V C 1.041 177.132 176.094 -0.004 0.000 1.055 484 V CA 1.553 63.844 62.300 -0.015 0.000 1.065 484 V CB 0.326 32.132 31.823 -0.029 0.000 0.681 484 V HN 0.356 nan 8.190 nan 0.000 0.462 485 V N 1.679 121.592 119.914 -0.002 0.000 2.733 485 V HA 0.550 4.677 4.120 0.011 0.000 0.306 485 V C -2.651 173.448 176.094 0.009 0.000 1.084 485 V CA -1.792 60.513 62.300 0.008 0.000 0.905 485 V CB 2.647 34.478 31.823 0.013 0.000 1.010 485 V HN 0.229 nan 8.190 nan 0.000 0.424 486 P HA 0.523 nan 4.420 nan 0.000 0.282 486 P C -0.821 176.486 177.300 0.012 0.000 1.249 486 P CA -0.108 62.998 63.100 0.010 0.000 0.806 486 P CB 1.805 33.510 31.700 0.009 0.000 0.984 490 L N 0.862 122.033 121.223 -0.085 0.000 2.046 490 L HA 0.064 4.411 4.340 0.011 0.000 0.208 490 L C 2.621 179.368 176.870 -0.206 0.000 1.077 490 L CA 1.710 56.470 54.840 -0.134 0.000 0.747 490 L CB -0.979 40.999 42.059 -0.135 0.000 0.896 490 L HN 0.487 nan 8.230 nan 0.000 0.432 491 L N -1.048 120.060 121.223 -0.192 0.000 2.017 491 L HA -0.185 4.162 4.340 0.011 0.000 0.208 491 L C 2.348 179.122 176.870 -0.159 0.000 1.073 491 L CA 1.842 56.537 54.840 -0.241 0.000 0.745 491 L CB -0.887 41.091 42.059 -0.134 0.000 0.894 491 L HN 0.363 nan 8.230 nan 0.000 0.432 492 L N -0.143 121.030 121.223 -0.083 0.000 2.042 492 L HA -0.249 4.097 4.340 0.011 0.000 0.210 492 L C 2.515 179.359 176.870 -0.043 0.000 1.076 492 L CA 2.284 57.100 54.840 -0.040 0.000 0.749 492 L CB -0.841 41.204 42.059 -0.023 0.000 0.893 492 L HN 0.580 nan 8.230 nan 0.000 0.432 493 E N -1.230 118.927 120.200 -0.072 0.000 2.072 493 E HA -0.229 4.128 4.350 0.011 0.000 0.191 493 E C 2.085 178.648 176.600 -0.062 0.000 0.985 493 E CA 1.355 57.720 56.400 -0.058 0.000 0.801 493 E CB -0.013 29.645 29.700 -0.069 0.000 0.750 493 E HN 0.418 nan 8.360 nan 0.000 0.452 494 M N 0.456 119.958 119.600 -0.162 0.000 2.132 494 M HA -0.119 4.368 4.480 0.011 0.000 0.263 494 M C 2.421 178.767 176.300 0.077 0.000 1.065 494 M CA 1.144 56.341 55.300 -0.172 0.000 1.122 494 M CB -0.927 31.238 32.600 -0.724 0.000 1.365 494 M HN 0.217 nan 8.290 nan 0.000 0.411 495 L N -0.121 121.147 121.223 0.075 0.000 2.046 495 L HA -0.238 4.109 4.340 0.011 0.000 0.208 495 L C 2.116 179.081 176.870 0.158 0.000 1.077 495 L CA 1.339 56.286 54.840 0.179 0.000 0.747 495 L CB -0.832 41.305 42.059 0.130 0.000 0.896 495 L HN 0.432 nan 8.230 nan 0.000 0.432 496 N N -0.271 118.484 118.700 0.091 0.000 2.166 496 N HA -0.165 4.582 4.740 0.011 0.000 0.186 496 N C 1.855 177.421 175.510 0.093 0.000 1.019 496 N CA 1.001 54.097 53.050 0.077 0.000 0.856 496 N CB -0.135 38.376 38.487 0.041 0.000 0.993 496 N HN 0.321 nan 8.380 nan 0.000 0.426 497 A N 0.856 123.735 122.820 0.098 0.000 2.014 497 A HA -0.114 4.212 4.320 0.011 0.000 0.218 497 A C 1.128 178.793 177.584 0.136 0.000 1.163 497 A CA 0.651 52.744 52.037 0.093 0.000 0.652 497 A CB -0.508 18.533 19.000 0.069 0.000 0.808 497 A HN 0.378 nan 8.150 nan 0.000 0.449 498 H N 0.000 119.138 119.070 0.113 0.000 2.539 498 H HA 0.000 4.563 4.556 0.011 0.000 0.296 498 H CA 0.000 56.124 56.048 0.126 0.000 1.023 498 H CB 0.000 29.867 29.762 0.175 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496