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 1l2j_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRXXXXXT EASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSXX DATA SEQUENCE XXLVTATQDA DSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK CKNVVPVYDL LLEMLNAHVL R 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.250 176.300 -0.083 0.000 2.045 261 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 261 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 262 A N 1.060 123.834 122.820 -0.078 0.000 2.067 262 A HA 0.351 4.671 4.320 -0.000 0.000 0.217 262 A C 2.294 179.824 177.584 -0.091 0.000 1.156 262 A CA 1.414 53.404 52.037 -0.078 0.000 0.683 262 A CB -0.639 18.322 19.000 -0.065 0.000 0.808 262 A HN 0.686 nan 8.150 nan 0.000 0.455 263 L N 0.953 122.121 121.223 -0.091 0.000 2.715 263 L HA 0.458 4.798 4.340 -0.000 0.000 0.238 263 L C 1.072 177.872 176.870 -0.116 0.000 1.212 263 L CA 0.687 55.472 54.840 -0.092 0.000 1.017 263 L CB -2.205 39.810 42.059 -0.072 0.000 1.269 263 L HN 0.575 nan 8.230 nan 0.000 0.452 264 S N -2.277 113.335 115.700 -0.146 0.000 2.601 264 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 264 S C -1.350 173.070 174.600 -0.299 0.000 1.305 264 S CA -0.624 57.453 58.200 -0.205 0.000 1.022 264 S CB 1.109 64.189 63.200 -0.201 0.000 0.940 264 S HN 0.256 nan 8.310 nan 0.000 0.525 265 P HA -0.183 nan 4.420 nan 0.000 0.208 265 P C 1.690 178.537 177.300 -0.756 0.000 1.180 265 P CA 1.092 63.790 63.100 -0.671 0.000 0.935 265 P CB 0.000 30.951 31.700 -1.249 0.000 0.785 266 E N -0.749 118.777 120.200 -1.125 0.000 2.086 266 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 266 E C 2.383 178.832 176.600 -0.252 0.000 1.012 266 E CA 2.273 58.281 56.400 -0.653 0.000 0.812 266 E CB -0.855 28.607 29.700 -0.396 0.000 0.743 266 E HN 0.281 nan 8.360 nan 0.000 0.453 267 Q N 0.644 120.304 119.800 -0.234 0.000 1.967 267 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 267 Q C 2.403 178.339 176.000 -0.107 0.000 0.985 267 Q CA 1.776 57.499 55.803 -0.132 0.000 0.839 267 Q CB -1.187 27.476 28.738 -0.125 0.000 0.906 267 Q HN 0.295 nan 8.270 nan 0.000 0.423 268 L N 0.432 121.575 121.223 -0.132 0.000 1.997 268 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 268 L C 2.660 179.491 176.870 -0.065 0.000 1.074 268 L CA 2.204 56.984 54.840 -0.100 0.000 0.763 268 L CB -0.567 41.427 42.059 -0.109 0.000 0.890 268 L HN 0.373 nan 8.230 nan 0.000 0.434 269 V N -0.798 119.084 119.914 -0.052 0.000 2.392 269 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 269 V C 2.397 178.507 176.094 0.028 0.000 1.059 269 V CA 1.739 64.051 62.300 0.020 0.000 1.051 269 V CB -0.722 31.183 31.823 0.136 0.000 0.658 269 V HN 0.494 nan 8.190 nan 0.000 0.455 270 L N 0.107 121.340 121.223 0.016 0.000 2.027 270 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 270 L C 2.511 179.390 176.870 0.014 0.000 1.074 270 L CA 2.466 57.323 54.840 0.029 0.000 0.745 270 L CB -0.967 41.102 42.059 0.018 0.000 0.898 270 L HN 0.354 nan 8.230 nan 0.000 0.433 271 T N 0.142 114.688 114.554 -0.013 0.000 2.684 271 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 271 T C 1.962 176.656 174.700 -0.010 0.000 1.036 271 T CA 2.039 64.126 62.100 -0.022 0.000 1.148 271 T CB -0.465 68.372 68.868 -0.052 0.000 0.863 271 T HN 0.310 nan 8.240 nan 0.000 0.436 272 L N 0.224 121.440 121.223 -0.013 0.000 2.083 272 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 272 L C 2.551 179.453 176.870 0.053 0.000 1.083 272 L CA 0.976 55.828 54.840 0.020 0.000 0.752 272 L CB -0.649 41.408 42.059 -0.003 0.000 0.899 272 L HN 0.246 nan 8.230 nan 0.000 0.433 273 L N 0.250 121.499 121.223 0.044 0.000 2.042 273 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 273 L C 3.084 180.012 176.870 0.096 0.000 1.076 273 L CA 1.922 56.813 54.840 0.085 0.000 0.749 273 L CB -0.758 41.361 42.059 0.101 0.000 0.893 273 L HN 0.399 nan 8.230 nan 0.000 0.432 274 E N -0.307 119.935 120.200 0.070 0.000 2.299 274 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 274 E C 2.062 178.706 176.600 0.074 0.000 0.998 274 E CA 0.862 57.301 56.400 0.064 0.000 0.851 274 E CB -0.394 29.332 29.700 0.043 0.000 0.795 274 E HN 0.567 nan 8.360 nan 0.000 0.492 275 A N 0.524 123.395 122.820 0.085 0.000 2.119 275 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 275 A C 1.235 178.952 177.584 0.221 0.000 1.152 275 A CA 0.155 52.265 52.037 0.120 0.000 0.708 275 A CB 0.125 19.163 19.000 0.063 0.000 0.805 275 A HN 0.317 nan 8.150 nan 0.000 0.460 276 E N 1.691 121.999 120.200 0.179 0.000 2.493 276 E HA 0.104 4.454 4.350 -0.000 0.000 0.255 276 E C -2.161 174.477 176.600 0.065 0.000 0.999 276 E CA -1.081 55.387 56.400 0.114 0.000 0.934 276 E CB 0.554 30.304 29.700 0.083 0.000 0.940 276 E HN 0.395 nan 8.360 nan 0.000 0.473 277 P HA 0.333 nan 4.420 nan 0.000 0.279 277 P C -2.583 174.631 177.300 -0.143 0.000 1.252 277 P CA -1.532 61.523 63.100 -0.075 0.000 0.811 277 P CB 0.091 31.699 31.700 -0.153 0.000 1.035 278 P HA 0.216 nan 4.420 nan 0.000 0.279 278 P C 0.177 177.371 177.300 -0.177 0.000 1.239 278 P CA 0.279 63.311 63.100 -0.114 0.000 0.789 278 P CB -0.277 31.387 31.700 -0.060 0.000 0.933 279 H N 0.671 119.686 119.070 -0.092 0.000 3.064 279 H HA 0.216 4.772 4.556 -0.000 0.000 0.329 279 H C 0.339 175.627 175.328 -0.067 0.000 1.020 279 H CA -0.569 55.433 56.048 -0.077 0.000 1.402 279 H CB -0.383 29.358 29.762 -0.035 0.000 1.379 279 H HN 0.335 nan 8.280 nan 0.000 0.594 280 V N 1.964 121.851 119.914 -0.044 0.000 2.775 280 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 280 V C 1.211 177.321 176.094 0.027 0.000 1.062 280 V CA 0.228 62.538 62.300 0.017 0.000 1.063 280 V CB 0.608 32.472 31.823 0.069 0.000 0.994 280 V HN 1.127 nan 8.190 nan 0.000 0.483 281 L N 5.185 126.429 121.223 0.035 0.000 2.334 281 L HA 0.969 5.309 4.340 -0.000 0.000 0.272 281 L C -0.447 176.445 176.870 0.036 0.000 1.020 281 L CA -0.856 54.001 54.840 0.029 0.000 0.812 281 L CB 1.313 43.385 42.059 0.022 0.000 1.264 281 L HN 0.918 nan 8.230 nan 0.000 0.439 282 I N 1.562 122.151 120.570 0.031 0.000 2.710 282 I HA 0.606 4.776 4.170 -0.000 0.000 0.283 282 I C 0.469 176.599 176.117 0.021 0.000 1.355 282 I CA -0.042 61.276 61.300 0.029 0.000 1.094 282 I CB 1.144 39.167 38.000 0.038 0.000 1.365 282 I HN 1.214 nan 8.210 nan 0.000 0.435 283 S N 5.035 120.744 115.700 0.015 0.000 2.563 283 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 283 S C 0.551 175.155 174.600 0.007 0.000 1.331 283 S CA 0.554 58.760 58.200 0.010 0.000 1.047 283 S CB 0.344 63.549 63.200 0.008 0.000 0.859 283 S HN 0.988 nan 8.310 nan 0.000 0.514 291 E N 0.749 120.935 120.200 -0.022 0.000 2.031 291 E HA 0.338 4.688 4.350 -0.000 0.000 0.193 291 E C 2.512 179.099 176.600 -0.022 0.000 0.994 291 E CA 1.948 58.333 56.400 -0.024 0.000 0.800 291 E CB -0.857 28.832 29.700 -0.019 0.000 0.752 291 E HN 1.268 nan 8.360 nan 0.000 0.447 292 A N 1.367 124.177 122.820 -0.017 0.000 1.897 292 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 292 A C 2.748 180.322 177.584 -0.017 0.000 1.181 292 A CA 2.557 54.585 52.037 -0.015 0.000 0.620 292 A CB -0.657 18.336 19.000 -0.011 0.000 0.821 292 A HN 0.814 nan 8.150 nan 0.000 0.443 293 S N -0.487 115.202 115.700 -0.018 0.000 2.423 293 S HA -0.267 4.203 4.470 -0.000 0.000 0.238 293 S C 1.928 176.512 174.600 -0.027 0.000 1.028 293 S CA 1.835 60.023 58.200 -0.019 0.000 1.000 293 S CB -0.565 62.625 63.200 -0.018 0.000 0.797 293 S HN 0.594 nan 8.310 nan 0.000 0.487 294 M N 0.291 119.870 119.600 -0.034 0.000 2.216 294 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 294 M C 1.976 178.247 176.300 -0.050 0.000 1.080 294 M CA 1.172 56.440 55.300 -0.052 0.000 1.153 294 M CB -0.156 32.407 32.600 -0.061 0.000 1.356 294 M HN 0.193 nan 8.290 nan 0.000 0.432 295 M N -0.103 119.479 119.600 -0.030 0.000 2.260 295 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 295 M C 2.129 178.422 176.300 -0.012 0.000 1.066 295 M CA 1.565 56.856 55.300 -0.014 0.000 1.082 295 M CB -1.185 31.412 32.600 -0.006 0.000 1.388 295 M HN 0.435 nan 8.290 nan 0.000 0.419 296 M N 0.353 119.943 119.600 -0.016 0.000 2.066 296 M HA -0.105 4.375 4.480 -0.000 0.000 0.259 296 M C 2.300 178.593 176.300 -0.011 0.000 1.074 296 M CA 1.986 57.279 55.300 -0.011 0.000 1.114 296 M CB -0.661 31.932 32.600 -0.012 0.000 1.306 296 M HN 0.121 nan 8.290 nan 0.000 0.411 297 S N 0.385 116.072 115.700 -0.023 0.000 2.383 297 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 297 S C 1.882 176.470 174.600 -0.019 0.000 1.030 297 S CA 1.463 59.649 58.200 -0.023 0.000 1.002 297 S CB -0.628 62.548 63.200 -0.040 0.000 0.829 297 S HN 0.487 nan 8.310 nan 0.000 0.467 298 L N 0.681 121.879 121.223 -0.042 0.000 2.023 298 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 298 L C 2.716 179.617 176.870 0.052 0.000 1.073 298 L CA 1.263 56.094 54.840 -0.015 0.000 0.745 298 L CB -1.420 40.605 42.059 -0.057 0.000 0.900 298 L HN 0.275 nan 8.230 nan 0.000 0.435 299 T N -0.285 114.290 114.554 0.035 0.000 2.699 299 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 299 T C 1.998 176.715 174.700 0.029 0.000 1.036 299 T CA 1.323 63.444 62.100 0.034 0.000 1.147 299 T CB -0.174 68.703 68.868 0.013 0.000 0.862 299 T HN 0.146 nan 8.240 nan 0.000 0.446 300 K N 0.789 121.202 120.400 0.023 0.000 2.063 300 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 300 K C 2.293 178.918 176.600 0.042 0.000 1.048 300 K CA 1.174 57.475 56.287 0.023 0.000 0.928 300 K CB -0.550 31.960 32.500 0.017 0.000 0.713 300 K HN 0.302 nan 8.250 nan 0.000 0.442 301 L N 0.885 122.145 121.223 0.061 0.000 2.044 301 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 301 L C 2.338 179.270 176.870 0.103 0.000 1.075 301 L CA 2.044 56.939 54.840 0.091 0.000 0.747 301 L CB -0.888 41.247 42.059 0.126 0.000 0.903 301 L HN 0.170 nan 8.230 nan 0.000 0.435 302 A N -0.523 122.366 122.820 0.115 0.000 1.884 302 A HA -0.371 3.949 4.320 -0.000 0.000 0.219 302 A C 2.100 179.722 177.584 0.063 0.000 1.197 302 A CA 2.408 54.517 52.037 0.121 0.000 0.637 302 A CB -1.322 17.756 19.000 0.130 0.000 0.827 302 A HN 0.604 nan 8.150 nan 0.000 0.450 303 D N -1.238 119.177 120.400 0.025 0.000 2.104 303 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 303 D C 2.009 178.316 176.300 0.012 0.000 0.994 303 D CA 1.730 55.726 54.000 -0.007 0.000 0.830 303 D CB -0.072 40.721 40.800 -0.012 0.000 0.959 303 D HN 0.471 nan 8.370 nan 0.000 0.452 304 K N -0.160 120.264 120.400 0.040 0.000 2.209 304 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 304 K C 1.771 178.453 176.600 0.136 0.000 1.048 304 K CA 1.036 57.360 56.287 0.062 0.000 0.940 304 K CB 0.146 32.697 32.500 0.084 0.000 0.729 304 K HN 0.250 nan 8.250 nan 0.000 0.451 305 E N -0.097 120.182 120.200 0.132 0.000 2.140 305 E HA -0.042 4.307 4.350 -0.000 0.000 0.191 305 E C 1.865 178.540 176.600 0.125 0.000 0.973 305 E CA 0.314 56.809 56.400 0.159 0.000 0.829 305 E CB 0.155 29.922 29.700 0.112 0.000 0.781 305 E HN 0.205 nan 8.360 nan 0.000 0.466 306 L N 0.825 122.095 121.223 0.079 0.000 2.079 306 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 306 L C 2.416 179.300 176.870 0.024 0.000 1.081 306 L CA 0.762 55.635 54.840 0.056 0.000 0.752 306 L CB -0.426 41.626 42.059 -0.012 0.000 0.896 306 L HN 0.056 nan 8.230 nan 0.000 0.433 307 V N -0.922 118.972 119.914 -0.035 0.000 2.255 307 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 307 V C 2.524 178.545 176.094 -0.122 0.000 1.051 307 V CA 1.785 63.997 62.300 -0.145 0.000 1.018 307 V CB -0.830 30.849 31.823 -0.240 0.000 0.641 307 V HN 0.455 nan 8.190 nan 0.000 0.445 308 H N -0.984 118.075 119.070 -0.019 0.000 2.387 308 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 308 H C 2.264 177.633 175.328 0.067 0.000 1.099 308 H CA 2.199 58.254 56.048 0.011 0.000 1.315 308 H CB -0.246 29.519 29.762 0.005 0.000 1.380 308 H HN 0.363 nan 8.280 nan 0.000 0.513 309 M N 0.265 119.978 119.600 0.187 0.000 2.108 309 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 309 M C 2.133 178.587 176.300 0.258 0.000 1.066 309 M CA 1.478 56.907 55.300 0.216 0.000 1.107 309 M CB -0.056 32.635 32.600 0.151 0.000 1.356 309 M HN 0.125 nan 8.290 nan 0.000 0.406 310 I N -0.854 119.792 120.570 0.127 0.000 2.315 310 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 310 I C 2.275 178.422 176.117 0.050 0.000 1.117 310 I CA 1.024 62.371 61.300 0.078 0.000 1.404 310 I CB -0.488 37.536 38.000 0.040 0.000 1.071 310 I HN 0.271 nan 8.210 nan 0.000 0.419 311 S N 0.180 115.912 115.700 0.054 0.000 2.368 311 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 311 S C 1.571 176.211 174.600 0.067 0.000 1.030 311 S CA 1.353 59.583 58.200 0.050 0.000 0.999 311 S CB -0.472 62.764 63.200 0.061 0.000 0.844 311 S HN 0.612 nan 8.310 nan 0.000 0.459 312 W N 2.746 124.013 121.300 -0.055 0.000 2.333 312 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 312 W C 2.422 178.832 176.519 -0.182 0.000 1.215 312 W CA 1.560 58.849 57.345 -0.093 0.000 1.278 312 W CB -0.892 28.514 29.460 -0.090 0.000 1.154 312 W HN 0.241 nan 8.180 nan 0.000 0.486 313 A N 0.731 123.269 122.820 -0.470 0.000 1.865 313 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 313 A C 2.009 179.126 177.584 -0.779 0.000 1.191 313 A CA 2.359 53.760 52.037 -1.060 0.000 0.623 313 A CB -0.953 17.434 19.000 -1.022 0.000 0.826 313 A HN 0.410 nan 8.150 nan 0.000 0.444 314 K N -0.214 120.027 120.400 -0.265 0.000 2.074 314 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 314 K C 1.747 178.308 176.600 -0.066 0.000 1.048 314 K CA 1.789 58.084 56.287 0.013 0.000 0.926 314 K CB -0.197 32.338 32.500 0.058 0.000 0.713 314 K HN 0.439 nan 8.250 nan 0.000 0.444 315 K N 0.543 120.849 120.400 -0.158 0.000 2.555 315 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 315 K C 0.381 176.855 176.600 -0.208 0.000 1.032 315 K CA 0.276 56.478 56.287 -0.141 0.000 1.004 315 K CB 0.028 32.465 32.500 -0.104 0.000 0.804 315 K HN 0.144 nan 8.250 nan 0.000 0.496 316 I N 2.639 123.016 120.570 -0.322 0.000 2.441 316 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 316 I C -2.221 173.822 176.117 -0.124 0.000 1.049 316 I CA -2.609 58.507 61.300 -0.308 0.000 1.381 316 I CB 0.875 38.566 38.000 -0.515 0.000 1.409 316 I HN -0.272 nan 8.210 nan 0.000 0.523 317 P HA -0.012 nan 4.420 nan 0.000 0.257 317 P C 0.748 178.036 177.300 -0.020 0.000 1.189 317 P CA 0.881 63.949 63.100 -0.054 0.000 0.780 317 P CB 0.258 31.919 31.700 -0.065 0.000 0.772 318 G N 2.977 111.777 108.800 -0.000 0.000 2.258 318 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.233 318 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.233 318 G C 0.896 175.815 174.900 0.031 0.000 1.006 318 G CA 0.133 45.238 45.100 0.007 0.000 0.620 318 G HN 0.483 nan 8.290 nan 0.000 0.511 319 F N 2.215 122.107 119.950 -0.097 0.000 2.043 319 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 319 F C 2.808 178.567 175.800 -0.068 0.000 1.121 319 F CA 3.654 61.595 58.000 -0.098 0.000 1.199 319 F CB -0.213 38.696 39.000 -0.151 0.000 0.968 319 F HN 0.458 nan 8.300 nan 0.000 0.478 320 V N -1.849 118.070 119.914 0.008 0.000 3.241 320 V HA -0.034 4.086 4.120 -0.000 0.000 0.269 320 V C 1.741 177.775 176.094 -0.100 0.000 1.151 320 V CA 1.788 64.045 62.300 -0.072 0.000 1.158 320 V CB -1.916 29.921 31.823 0.024 0.000 0.764 320 V HN 0.481 nan 8.190 nan 0.000 0.508 321 E N 0.715 120.862 120.200 -0.087 0.000 2.442 321 E HA 0.363 4.713 4.350 -0.000 0.000 0.195 321 E C 0.986 177.531 176.600 -0.092 0.000 1.030 321 E CA 0.225 56.583 56.400 -0.069 0.000 0.869 321 E CB -0.260 29.415 29.700 -0.042 0.000 0.857 321 E HN 0.787 nan 8.360 nan 0.000 0.505 322 L N 1.506 122.633 121.223 -0.161 0.000 2.466 322 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 322 L C 1.232 178.017 176.870 -0.143 0.000 1.189 322 L CA -0.509 54.235 54.840 -0.160 0.000 0.813 322 L CB 1.366 43.270 42.059 -0.260 0.000 1.118 322 L HN 0.335 nan 8.230 nan 0.000 0.471 323 S N 0.515 116.170 115.700 -0.075 0.000 2.568 323 S HA 0.004 4.474 4.470 -0.000 0.000 0.282 323 S C 0.872 175.441 174.600 -0.051 0.000 1.338 323 S CA -0.596 57.590 58.200 -0.022 0.000 1.045 323 S CB 0.742 63.982 63.200 0.067 0.000 0.873 323 S HN 0.533 nan 8.310 nan 0.000 0.516 324 L N 2.281 123.495 121.223 -0.014 0.000 2.079 324 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 324 L C 1.976 178.856 176.870 0.016 0.000 1.081 324 L CA 1.748 56.575 54.840 -0.021 0.000 0.752 324 L CB -1.074 40.993 42.059 0.013 0.000 0.896 324 L HN 0.904 nan 8.230 nan 0.000 0.433 325 F N 0.208 120.126 119.950 -0.054 0.000 2.046 325 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 325 F C 2.179 177.956 175.800 -0.038 0.000 1.123 325 F CA 2.028 60.008 58.000 -0.032 0.000 1.199 325 F CB -0.292 38.693 39.000 -0.024 0.000 0.972 325 F HN 0.135 nan 8.300 nan 0.000 0.474 326 D N 0.146 120.363 120.400 -0.305 0.000 2.182 326 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 326 D C 2.208 178.305 176.300 -0.339 0.000 0.986 326 D CA 1.344 55.105 54.000 -0.399 0.000 0.847 326 D CB -0.417 40.272 40.800 -0.185 0.000 0.942 326 D HN 0.525 nan 8.370 nan 0.000 0.467 327 Q N -0.144 119.458 119.800 -0.330 0.000 2.016 327 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 327 Q C 2.360 178.319 176.000 -0.068 0.000 0.978 327 Q CA 0.883 56.478 55.803 -0.345 0.000 0.833 327 Q CB 0.057 28.565 28.738 -0.383 0.000 0.895 327 Q HN 0.133 nan 8.270 nan 0.000 0.427 328 V N 0.741 120.600 119.914 -0.091 0.000 2.295 328 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 328 V C 2.317 178.375 176.094 -0.060 0.000 1.049 328 V CA 1.919 64.202 62.300 -0.029 0.000 1.024 328 V CB -0.574 31.241 31.823 -0.014 0.000 0.648 328 V HN 0.323 nan 8.190 nan 0.000 0.447 329 R N -0.325 120.035 120.500 -0.233 0.000 2.081 329 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 329 R C 2.313 178.562 176.300 -0.085 0.000 1.131 329 R CA 1.655 57.606 56.100 -0.249 0.000 0.960 329 R CB -0.284 29.639 30.300 -0.627 0.000 0.856 329 R HN 0.441 nan 8.270 nan 0.000 0.436 330 L N 0.458 121.651 121.223 -0.051 0.000 2.056 330 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 330 L C 2.411 179.365 176.870 0.141 0.000 1.078 330 L CA 1.104 55.985 54.840 0.069 0.000 0.749 330 L CB -0.266 41.893 42.059 0.166 0.000 0.901 330 L HN 0.275 nan 8.230 nan 0.000 0.433 331 L N -0.852 120.481 121.223 0.183 0.000 2.109 331 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 331 L C 2.463 179.473 176.870 0.233 0.000 1.086 331 L CA 1.003 55.972 54.840 0.214 0.000 0.760 331 L CB -0.344 41.849 42.059 0.223 0.000 0.910 331 L HN 0.255 nan 8.230 nan 0.000 0.437 332 E N 0.042 120.350 120.200 0.180 0.000 2.106 332 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 332 E C 2.208 178.975 176.600 0.279 0.000 0.984 332 E CA 1.236 57.773 56.400 0.229 0.000 0.806 332 E CB -0.063 29.716 29.700 0.132 0.000 0.750 332 E HN 0.556 nan 8.360 nan 0.000 0.458 333 S N 0.241 116.034 115.700 0.155 0.000 2.603 333 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 333 S C 1.840 176.466 174.600 0.044 0.000 0.967 333 S CA 0.750 59.005 58.200 0.092 0.000 0.920 333 S CB -0.385 62.845 63.200 0.050 0.000 0.773 333 S HN 0.396 nan 8.310 nan 0.000 0.529 334 C N -1.688 117.660 119.300 0.080 0.000 3.785 334 C HA 0.363 4.823 4.460 -0.000 0.000 0.312 334 C C 2.052 177.029 174.990 -0.022 0.000 1.566 334 C CA 0.010 59.033 59.018 0.008 0.000 1.837 334 C CB -1.636 26.143 27.740 0.065 0.000 2.826 334 C HN 0.760 nan 8.230 nan 0.000 0.667 335 W N 2.060 123.385 121.300 0.041 0.000 2.338 335 W HA -0.175 4.485 4.660 -0.000 0.000 0.304 335 W C 1.978 178.509 176.519 0.020 0.000 1.212 335 W CA 1.526 58.889 57.345 0.031 0.000 1.264 335 W CB -1.317 28.166 29.460 0.039 0.000 1.142 335 W HN 0.368 nan 8.180 nan 0.000 0.512 336 M N 1.768 120.579 119.600 -1.314 0.000 2.065 336 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 336 M C 2.385 178.425 176.300 -0.434 0.000 1.071 336 M CA 2.600 57.223 55.300 -1.127 0.000 1.109 336 M CB -1.010 30.921 32.600 -1.116 0.000 1.313 336 M HN 0.147 nan 8.290 nan 0.000 0.408 337 E N -1.011 118.995 120.200 -0.323 0.000 2.085 337 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 337 E C 1.824 178.354 176.600 -0.117 0.000 0.994 337 E CA 1.666 57.969 56.400 -0.161 0.000 0.801 337 E CB -0.072 29.564 29.700 -0.107 0.000 0.743 337 E HN 0.420 nan 8.360 nan 0.000 0.453 338 V N 1.095 120.944 119.914 -0.109 0.000 2.427 338 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 338 V C 2.342 178.371 176.094 -0.108 0.000 1.051 338 V CA 1.225 63.453 62.300 -0.120 0.000 1.048 338 V CB -0.310 31.452 31.823 -0.102 0.000 0.666 338 V HN 0.342 nan 8.190 nan 0.000 0.456 339 L N -1.180 120.012 121.223 -0.052 0.000 2.046 339 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 339 L C 2.554 179.381 176.870 -0.071 0.000 1.077 339 L CA 1.730 56.560 54.840 -0.016 0.000 0.747 339 L CB -0.375 41.740 42.059 0.094 0.000 0.896 339 L HN 0.325 nan 8.230 nan 0.000 0.432 340 M N -1.472 118.073 119.600 -0.091 0.000 2.065 340 M HA -0.271 4.209 4.480 -0.000 0.000 0.259 340 M C 2.423 178.677 176.300 -0.076 0.000 1.069 340 M CA 1.645 56.886 55.300 -0.098 0.000 1.110 340 M CB -0.401 32.152 32.600 -0.078 0.000 1.328 340 M HN 0.241 nan 8.290 nan 0.000 0.405 341 M N 0.169 119.739 119.600 -0.050 0.000 2.106 341 M HA -0.137 4.343 4.480 -0.000 0.000 0.259 341 M C 2.352 178.691 176.300 0.064 0.000 1.068 341 M CA 1.944 57.241 55.300 -0.005 0.000 1.100 341 M CB -1.813 30.762 32.600 -0.042 0.000 1.351 341 M HN 0.447 nan 8.290 nan 0.000 0.404 342 G N -0.338 108.471 108.800 0.015 0.000 2.422 342 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 342 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 342 G C 1.523 176.403 174.900 -0.033 0.000 1.140 342 G CA 0.532 45.663 45.100 0.052 0.000 0.775 342 G HN 0.379 nan 8.290 nan 0.000 0.545 343 L N 0.695 121.835 121.223 -0.138 0.000 1.976 343 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 343 L C 2.901 179.639 176.870 -0.219 0.000 1.071 343 L CA 1.774 56.443 54.840 -0.285 0.000 0.746 343 L CB -0.589 41.189 42.059 -0.468 0.000 0.890 343 L HN 0.231 nan 8.230 nan 0.000 0.432 344 M N -1.762 117.748 119.600 -0.150 0.000 2.106 344 M HA -0.325 4.155 4.480 -0.000 0.000 0.259 344 M C 2.249 178.487 176.300 -0.104 0.000 1.068 344 M CA 2.400 57.641 55.300 -0.099 0.000 1.100 344 M CB -0.911 31.676 32.600 -0.022 0.000 1.351 344 M HN 0.604 nan 8.290 nan 0.000 0.404 345 W N 1.737 122.835 121.300 -0.337 0.000 2.363 345 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 345 W C 2.036 178.363 176.519 -0.320 0.000 1.212 345 W CA 1.440 58.491 57.345 -0.490 0.000 1.260 345 W CB -0.271 28.557 29.460 -1.053 0.000 1.131 345 W HN 0.216 nan 8.180 nan 0.000 0.530 346 R N 0.187 120.528 120.500 -0.263 0.000 2.092 346 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 346 R C 2.004 178.125 176.300 -0.298 0.000 1.119 346 R CA 1.756 57.680 56.100 -0.293 0.000 0.970 346 R CB -0.657 29.534 30.300 -0.182 0.000 0.864 346 R HN 0.080 nan 8.270 nan 0.000 0.440 347 S N -0.111 115.446 115.700 -0.238 0.000 2.573 347 S HA 0.137 4.606 4.470 -0.000 0.000 0.244 347 S C 1.352 175.897 174.600 -0.091 0.000 0.984 347 S CA -0.349 57.761 58.200 -0.151 0.000 1.001 347 S CB -0.076 63.031 63.200 -0.154 0.000 0.788 347 S HN 0.221 nan 8.310 nan 0.000 0.456 348 I N 1.443 121.901 120.570 -0.187 0.000 2.286 348 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 348 I C 0.704 176.742 176.117 -0.132 0.000 1.104 348 I CA 1.324 62.517 61.300 -0.179 0.000 1.397 348 I CB 0.146 37.934 38.000 -0.354 0.000 1.072 348 I HN 0.171 nan 8.210 nan 0.000 0.417 349 D N -0.330 119.988 120.400 -0.136 0.000 2.328 349 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 349 D C -0.270 175.801 176.300 -0.381 0.000 1.066 349 D CA 0.472 54.327 54.000 -0.241 0.000 0.861 349 D CB -0.052 40.541 40.800 -0.345 0.000 0.912 349 D HN 0.473 nan 8.370 nan 0.000 0.521 350 H N -0.363 118.637 119.070 -0.118 0.000 2.348 350 H HA 0.301 4.857 4.556 -0.000 0.000 0.232 350 H C -2.420 172.876 175.328 -0.052 0.000 1.419 350 H CA -1.922 54.079 56.048 -0.078 0.000 1.416 350 H CB 0.346 30.063 29.762 -0.076 0.000 1.510 350 H HN -0.131 nan 8.280 nan 0.000 0.507 351 P HA -0.093 nan 4.420 nan 0.000 0.267 351 P C 1.315 178.638 177.300 0.039 0.000 1.175 351 P CA 1.779 64.889 63.100 0.016 0.000 0.763 351 P CB 0.644 32.340 31.700 -0.007 0.000 0.795 352 G N 0.999 109.824 108.800 0.041 0.000 2.205 352 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.269 352 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.269 352 G C -0.094 174.852 174.900 0.076 0.000 0.977 352 G CA 0.660 45.794 45.100 0.057 0.000 0.652 352 G HN 0.596 nan 8.290 nan 0.000 0.539 353 K N -0.522 119.919 120.400 0.070 0.000 2.259 353 K HA 0.758 5.078 4.320 -0.000 0.000 0.249 353 K C -0.383 176.240 176.600 0.037 0.000 0.942 353 K CA -0.915 55.418 56.287 0.076 0.000 0.816 353 K CB 2.084 34.628 32.500 0.073 0.000 1.155 353 K HN 0.075 nan 8.250 nan 0.000 0.428 354 L N 3.787 125.044 121.223 0.057 0.000 2.324 354 L HA 0.417 4.757 4.340 -0.000 0.000 0.274 354 L C -0.412 176.458 176.870 -0.001 0.000 1.012 354 L CA -0.582 54.227 54.840 -0.052 0.000 0.859 354 L CB 0.832 42.846 42.059 -0.075 0.000 1.224 354 L HN 0.534 nan 8.230 nan 0.000 0.429 355 I N 3.332 123.826 120.570 -0.126 0.000 2.270 355 I HA -0.022 4.148 4.170 -0.000 0.000 0.300 355 I C 0.814 176.874 176.117 -0.095 0.000 1.186 355 I CA 0.018 61.260 61.300 -0.097 0.000 1.431 355 I CB -0.004 37.860 38.000 -0.228 0.000 1.485 355 I HN 0.569 nan 8.210 nan 0.000 0.650 356 F N 3.681 123.592 119.950 -0.064 0.000 2.171 356 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 356 F C 1.457 177.235 175.800 -0.036 0.000 1.090 356 F CA 0.789 58.764 58.000 -0.041 0.000 1.293 356 F CB -0.025 38.968 39.000 -0.012 0.000 1.013 356 F HN 0.462 nan 8.300 nan 0.000 0.486 357 A N -2.045 120.858 122.820 0.140 0.000 2.612 357 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 357 A C -2.077 175.515 177.584 0.013 0.000 1.075 357 A CA -1.095 50.976 52.037 0.057 0.000 0.680 357 A CB 0.286 19.330 19.000 0.074 0.000 1.279 357 A HN -0.155 nan 8.150 nan 0.000 0.411 358 P HA -0.138 nan 4.420 nan 0.000 0.216 358 P C 1.422 178.712 177.300 -0.015 0.000 1.157 358 P CA 2.854 65.934 63.100 -0.033 0.000 0.880 358 P CB 0.093 31.778 31.700 -0.025 0.000 0.791 359 D N -0.260 120.142 120.400 0.004 0.000 2.113 359 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 359 D C 0.887 177.198 176.300 0.018 0.000 0.979 359 D CA 0.494 54.499 54.000 0.009 0.000 0.862 359 D CB -1.152 39.655 40.800 0.011 0.000 1.013 359 D HN 0.087 nan 8.370 nan 0.000 0.455 360 L N 1.385 122.628 121.223 0.033 0.000 2.530 360 L HA 0.447 4.787 4.340 -0.000 0.000 0.273 360 L C -0.555 176.372 176.870 0.095 0.000 1.141 360 L CA -0.355 54.513 54.840 0.046 0.000 0.905 360 L CB 0.375 42.456 42.059 0.037 0.000 1.202 360 L HN 0.181 nan 8.230 nan 0.000 0.473 361 V N 6.061 126.024 119.914 0.081 0.000 2.962 361 V HA 0.572 4.692 4.120 -0.000 0.000 0.313 361 V C -0.091 176.080 176.094 0.129 0.000 1.099 361 V CA -0.792 61.575 62.300 0.112 0.000 0.971 361 V CB 2.062 33.912 31.823 0.045 0.000 1.028 361 V HN 0.645 nan 8.190 nan 0.000 0.430 362 L N 1.969 123.307 121.223 0.192 0.000 2.350 362 L HA 0.677 5.017 4.340 -0.000 0.000 0.260 362 L C -1.058 175.923 176.870 0.186 0.000 1.015 362 L CA -0.612 54.351 54.840 0.204 0.000 0.821 362 L CB 2.420 44.688 42.059 0.348 0.000 1.370 362 L HN 0.796 nan 8.230 nan 0.000 0.416 363 D N -0.048 120.447 120.400 0.158 0.000 2.272 363 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 363 D C 0.895 177.289 176.300 0.157 0.000 0.990 363 D CA -0.585 53.492 54.000 0.128 0.000 0.931 363 D CB 1.665 42.512 40.800 0.078 0.000 1.195 363 D HN 0.338 nan 8.370 nan 0.000 0.477 364 R N 2.064 122.646 120.500 0.137 0.000 2.115 364 R HA -0.262 4.078 4.340 -0.000 0.000 0.239 364 R C 1.706 178.053 176.300 0.079 0.000 1.133 364 R CA 2.755 58.939 56.100 0.139 0.000 0.935 364 R CB -1.254 29.105 30.300 0.097 0.000 0.853 364 R HN 0.807 nan 8.270 nan 0.000 0.433 365 D N 0.759 121.185 120.400 0.044 0.000 2.133 365 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 365 D C 1.803 178.091 176.300 -0.019 0.000 0.997 365 D CA 1.696 55.701 54.000 0.009 0.000 0.840 365 D CB -0.467 40.339 40.800 0.010 0.000 0.947 365 D HN 0.626 nan 8.370 nan 0.000 0.452 366 E N -0.192 120.011 120.200 0.004 0.000 2.219 366 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 366 E C 2.542 179.073 176.600 -0.115 0.000 0.998 366 E CA 0.577 56.965 56.400 -0.020 0.000 0.818 366 E CB -0.284 29.437 29.700 0.036 0.000 0.741 366 E HN 0.564 nan 8.360 nan 0.000 0.477 367 G N 1.201 109.885 108.800 -0.193 0.000 2.471 367 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 367 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 367 G C 1.735 176.367 174.900 -0.447 0.000 1.125 367 G CA 1.040 45.762 45.100 -0.629 0.000 0.775 367 G HN 0.355 nan 8.290 nan 0.000 0.548 368 K N 0.006 120.272 120.400 -0.223 0.000 2.442 368 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 368 K C 2.380 178.902 176.600 -0.131 0.000 1.044 368 K CA 1.383 57.582 56.287 -0.147 0.000 0.941 368 K CB -1.460 30.990 32.500 -0.083 0.000 0.759 368 K HN 0.458 nan 8.250 nan 0.000 0.472 369 C N -0.123 119.087 119.300 -0.149 0.000 2.442 369 C HA 0.065 4.525 4.460 -0.000 0.000 0.279 369 C C 1.295 176.230 174.990 -0.091 0.000 1.237 369 C CA 0.699 59.654 59.018 -0.105 0.000 1.722 369 C CB -0.511 27.170 27.740 -0.099 0.000 2.056 369 C HN 0.475 nan 8.230 nan 0.000 0.469 370 V N 1.834 121.675 119.914 -0.120 0.000 2.686 370 V HA 0.405 4.524 4.120 -0.000 0.000 0.295 370 V C 0.690 176.774 176.094 -0.018 0.000 1.055 370 V CA 0.623 62.891 62.300 -0.053 0.000 1.050 370 V CB 0.343 32.149 31.823 -0.028 0.000 0.984 370 V HN 0.669 nan 8.190 nan 0.000 0.482 371 E N 3.205 123.429 120.200 0.040 0.000 2.757 371 E HA 0.306 4.656 4.350 -0.000 0.000 0.238 371 E C 1.548 178.217 176.600 0.114 0.000 1.057 371 E CA 0.487 56.932 56.400 0.076 0.000 0.952 371 E CB -0.870 28.894 29.700 0.108 0.000 0.934 371 E HN 1.989 nan 8.360 nan 0.000 0.518 372 G N 2.484 111.287 108.800 0.004 0.000 2.280 372 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.282 372 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.282 372 G C 1.125 175.959 174.900 -0.111 0.000 1.000 372 G CA 0.661 45.718 45.100 -0.072 0.000 0.751 372 G HN 1.108 nan 8.290 nan 0.000 0.515 373 I N -0.258 120.314 120.570 0.004 0.000 2.916 373 I HA -0.029 4.141 4.170 -0.000 0.000 0.267 373 I C 3.149 179.304 176.117 0.064 0.000 1.263 373 I CA 1.372 62.742 61.300 0.118 0.000 1.471 373 I CB -0.194 37.900 38.000 0.157 0.000 1.089 373 I HN 0.423 nan 8.210 nan 0.000 0.468 374 L N 0.022 121.182 121.223 -0.104 0.000 1.997 374 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 374 L C 2.347 179.280 176.870 0.105 0.000 1.074 374 L CA 2.739 57.541 54.840 -0.064 0.000 0.763 374 L CB -1.787 40.224 42.059 -0.079 0.000 0.890 374 L HN 0.328 nan 8.230 nan 0.000 0.434 375 E N 0.066 120.294 120.200 0.047 0.000 2.097 375 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 375 E C 1.940 178.610 176.600 0.117 0.000 1.000 375 E CA 1.667 58.100 56.400 0.055 0.000 0.804 375 E CB -0.520 29.176 29.700 -0.006 0.000 0.740 375 E HN 0.809 nan 8.360 nan 0.000 0.454 376 I N -0.128 120.539 120.570 0.161 0.000 2.179 376 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 376 I C 1.818 178.080 176.117 0.241 0.000 1.088 376 I CA 1.121 62.537 61.300 0.193 0.000 1.357 376 I CB -0.382 37.765 38.000 0.245 0.000 1.051 376 I HN 0.024 nan 8.210 nan 0.000 0.409 377 F N 1.012 121.006 119.950 0.073 0.000 2.126 377 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 377 F C 2.364 178.202 175.800 0.063 0.000 1.096 377 F CA 1.568 59.619 58.000 0.085 0.000 1.255 377 F CB -0.872 38.184 39.000 0.093 0.000 0.997 377 F HN 0.128 nan 8.300 nan 0.000 0.479 378 D N -0.063 120.486 120.400 0.248 0.000 2.095 378 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 378 D C 2.491 178.856 176.300 0.107 0.000 0.990 378 D CA 1.561 55.648 54.000 0.146 0.000 0.836 378 D CB -0.640 40.222 40.800 0.104 0.000 0.979 378 D HN 0.192 nan 8.370 nan 0.000 0.447 379 M N -0.132 119.527 119.600 0.100 0.000 2.116 379 M HA -0.232 4.248 4.480 -0.000 0.000 0.255 379 M C 2.304 178.653 176.300 0.083 0.000 1.075 379 M CA 1.133 56.486 55.300 0.089 0.000 1.087 379 M CB -0.306 32.347 32.600 0.089 0.000 1.340 379 M HN 0.024 nan 8.290 nan 0.000 0.402 380 L N 0.034 121.293 121.223 0.060 0.000 1.988 380 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 380 L C 2.269 179.155 176.870 0.027 0.000 1.071 380 L CA 1.588 56.440 54.840 0.021 0.000 0.744 380 L CB -0.661 41.352 42.059 -0.075 0.000 0.893 380 L HN 0.223 nan 8.230 nan 0.000 0.433 381 L N -1.089 120.151 121.223 0.028 0.000 2.051 381 L HA -0.326 4.014 4.340 -0.000 0.000 0.214 381 L C 2.612 179.509 176.870 0.046 0.000 1.076 381 L CA 1.391 56.254 54.840 0.037 0.000 0.758 381 L CB -0.822 41.279 42.059 0.069 0.000 0.890 381 L HN 0.376 nan 8.230 nan 0.000 0.433 382 A N -0.336 122.518 122.820 0.056 0.000 1.834 382 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 382 A C 2.330 179.939 177.584 0.042 0.000 1.203 382 A CA 2.533 54.599 52.037 0.049 0.000 0.621 382 A CB -1.203 17.832 19.000 0.059 0.000 0.841 382 A HN 0.401 nan 8.150 nan 0.000 0.446 383 T N 0.207 114.797 114.554 0.061 0.000 2.778 383 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 383 T C 1.902 176.669 174.700 0.111 0.000 1.050 383 T CA 1.956 64.080 62.100 0.039 0.000 1.137 383 T CB -0.750 68.181 68.868 0.105 0.000 0.860 383 T HN 0.606 nan 8.240 nan 0.000 0.468 384 T N 1.887 116.525 114.554 0.139 0.000 2.720 384 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 384 T C 2.423 177.198 174.700 0.125 0.000 1.037 384 T CA 1.440 63.640 62.100 0.166 0.000 1.144 384 T CB -0.453 68.451 68.868 0.060 0.000 0.864 384 T HN 0.353 nan 8.240 nan 0.000 0.444 385 S N 1.161 116.895 115.700 0.057 0.000 2.353 385 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 385 S C 2.277 176.881 174.600 0.008 0.000 1.035 385 S CA 0.837 59.053 58.200 0.025 0.000 1.025 385 S CB -0.225 62.981 63.200 0.010 0.000 0.902 385 S HN 0.330 nan 8.310 nan 0.000 0.440 386 R N 0.470 120.942 120.500 -0.047 0.000 2.103 386 R HA -0.043 4.297 4.340 -0.000 0.000 0.242 386 R C 1.916 178.132 176.300 -0.140 0.000 1.142 386 R CA 1.232 57.248 56.100 -0.141 0.000 0.960 386 R CB -1.164 28.970 30.300 -0.276 0.000 0.858 386 R HN 0.413 nan 8.270 nan 0.000 0.439 387 F N 0.746 120.685 119.950 -0.018 0.000 2.146 387 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 387 F C 2.692 178.499 175.800 0.012 0.000 1.096 387 F CA 1.212 59.218 58.000 0.011 0.000 1.275 387 F CB -0.445 38.581 39.000 0.045 0.000 1.008 387 F HN 0.004 nan 8.300 nan 0.000 0.480 388 R N 0.708 121.311 120.500 0.173 0.000 2.083 388 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 388 R C 2.090 178.418 176.300 0.046 0.000 1.137 388 R CA 2.058 58.201 56.100 0.072 0.000 0.951 388 R CB -0.292 30.018 30.300 0.017 0.000 0.851 388 R HN 0.328 nan 8.270 nan 0.000 0.434 389 E N 0.343 120.557 120.200 0.023 0.000 2.038 389 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 389 E C 1.956 178.565 176.600 0.015 0.000 1.000 389 E CA 1.260 57.662 56.400 0.003 0.000 0.803 389 E CB -0.232 29.456 29.700 -0.020 0.000 0.750 389 E HN 0.238 nan 8.360 nan 0.000 0.448 390 L N 1.116 122.353 121.223 0.024 0.000 2.642 390 L HA -0.093 4.247 4.340 -0.000 0.000 0.236 390 L C 0.103 177.023 176.870 0.084 0.000 1.169 390 L CA 1.015 55.880 54.840 0.042 0.000 0.851 390 L CB -0.349 41.737 42.059 0.044 0.000 0.968 390 L HN 0.045 nan 8.230 nan 0.000 0.453 391 K N 0.052 120.506 120.400 0.089 0.000 3.451 391 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 391 K C -0.056 176.632 176.600 0.146 0.000 0.944 391 K CA 0.186 56.527 56.287 0.091 0.000 0.734 391 K CB -1.667 30.866 32.500 0.054 0.000 1.437 391 K HN 0.130 nan 8.250 nan 0.000 0.454 392 L N 1.965 123.324 121.223 0.226 0.000 2.513 392 L HA -0.051 4.289 4.340 -0.000 0.000 0.272 392 L C 0.640 177.701 176.870 0.319 0.000 1.187 392 L CA 0.905 55.915 54.840 0.284 0.000 0.895 392 L CB 0.518 42.791 42.059 0.358 0.000 1.147 392 L HN 0.120 nan 8.230 nan 0.000 0.483 393 Q N 3.706 123.639 119.800 0.221 0.000 2.312 393 Q HA 0.037 4.377 4.340 -0.000 0.000 0.236 393 Q C 1.004 177.111 176.000 0.178 0.000 0.965 393 Q CA -0.071 55.868 55.803 0.226 0.000 0.894 393 Q CB 0.694 29.507 28.738 0.126 0.000 1.225 393 Q HN 0.747 nan 8.270 nan 0.000 0.478 394 H N 2.275 121.434 119.070 0.148 0.000 2.319 394 H HA -0.087 4.469 4.556 0.000 0.000 0.299 394 H C 0.902 176.154 175.328 -0.128 0.000 1.092 394 H CA 1.840 57.829 56.048 -0.098 0.000 1.302 394 H CB 0.621 30.478 29.762 0.157 0.000 1.373 394 H HN 0.452 nan 8.280 nan 0.000 0.497 395 K N 0.317 120.661 120.400 -0.093 0.000 2.148 395 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 395 K C 2.214 178.738 176.600 -0.127 0.000 1.050 395 K CA 1.127 57.337 56.287 -0.129 0.000 0.942 395 K CB 0.067 32.579 32.500 0.020 0.000 0.724 395 K HN 0.479 nan 8.250 nan 0.000 0.446 396 E N -0.012 120.144 120.200 -0.074 0.000 2.072 396 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 396 E C 1.827 178.352 176.600 -0.124 0.000 0.985 396 E CA 1.115 57.487 56.400 -0.048 0.000 0.801 396 E CB -0.154 29.558 29.700 0.021 0.000 0.750 396 E HN 0.292 nan 8.360 nan 0.000 0.452 397 Y N 1.675 121.737 120.300 -0.395 0.000 2.128 397 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 397 Y C 1.856 177.467 175.900 -0.483 0.000 1.154 397 Y CA 1.514 59.268 58.100 -0.577 0.000 1.149 397 Y CB -0.392 37.380 38.460 -1.146 0.000 0.976 397 Y HN -0.046 nan 8.280 nan 0.000 0.505 398 L N -1.068 119.756 121.223 -0.666 0.000 2.083 398 L HA -0.299 4.041 4.340 -0.000 0.000 0.209 398 L C 2.614 179.294 176.870 -0.316 0.000 1.083 398 L CA 1.491 55.978 54.840 -0.589 0.000 0.752 398 L CB -1.091 40.718 42.059 -0.416 0.000 0.899 398 L HN 0.380 nan 8.230 nan 0.000 0.433 399 C N -0.981 118.195 119.300 -0.207 0.000 2.453 399 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 399 C C 2.855 177.785 174.990 -0.101 0.000 1.262 399 C CA 0.184 59.141 59.018 -0.102 0.000 1.718 399 C CB -0.484 27.232 27.740 -0.040 0.000 2.031 399 C HN 0.323 nan 8.230 nan 0.000 0.480 400 V N 1.210 121.044 119.914 -0.133 0.000 2.392 400 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 400 V C 2.510 178.525 176.094 -0.132 0.000 1.059 400 V CA 2.194 64.434 62.300 -0.100 0.000 1.051 400 V CB -0.639 31.132 31.823 -0.088 0.000 0.658 400 V HN 0.581 nan 8.190 nan 0.000 0.455 401 K N 0.005 120.245 120.400 -0.266 0.000 2.026 401 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 401 K C 2.194 178.820 176.600 0.043 0.000 1.048 401 K CA 1.481 57.616 56.287 -0.254 0.000 0.929 401 K CB -0.365 31.791 32.500 -0.573 0.000 0.713 401 K HN 0.439 nan 8.250 nan 0.000 0.439 402 A N 0.768 123.661 122.820 0.122 0.000 1.969 402 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 402 A C 2.075 179.689 177.584 0.050 0.000 1.169 402 A CA 1.451 53.577 52.037 0.148 0.000 0.635 402 A CB -0.439 18.568 19.000 0.011 0.000 0.810 402 A HN 0.312 nan 8.150 nan 0.000 0.445 403 M N -0.674 118.937 119.600 0.019 0.000 2.065 403 M HA -0.141 4.338 4.480 -0.000 0.000 0.259 403 M C 2.121 178.440 176.300 0.032 0.000 1.069 403 M CA 1.742 57.052 55.300 0.017 0.000 1.110 403 M CB -0.595 32.012 32.600 0.011 0.000 1.328 403 M HN 0.399 nan 8.290 nan 0.000 0.405 404 I N 0.299 120.888 120.570 0.032 0.000 2.194 404 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 404 I C 2.467 178.621 176.117 0.061 0.000 1.093 404 I CA 1.076 62.397 61.300 0.035 0.000 1.355 404 I CB -0.491 37.515 38.000 0.009 0.000 1.046 404 I HN 0.297 nan 8.210 nan 0.000 0.413 405 L N 0.839 122.128 121.223 0.109 0.000 2.012 405 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 405 L C 2.194 179.112 176.870 0.079 0.000 1.073 405 L CA 1.989 56.901 54.840 0.120 0.000 0.748 405 L CB -0.455 41.686 42.059 0.136 0.000 0.891 405 L HN 0.144 nan 8.230 nan 0.000 0.431 406 L N -0.912 120.344 121.223 0.054 0.000 2.270 406 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 406 L C 2.227 179.125 176.870 0.047 0.000 1.104 406 L CA 1.153 56.029 54.840 0.060 0.000 0.804 406 L CB -0.606 41.477 42.059 0.039 0.000 0.937 406 L HN 0.464 nan 8.230 nan 0.000 0.450 407 N N -0.620 118.104 118.700 0.040 0.000 2.240 407 N HA -0.035 4.705 4.740 -0.000 0.000 0.187 407 N C 0.844 176.372 175.510 0.031 0.000 1.042 407 N CA 0.268 53.338 53.050 0.032 0.000 0.861 407 N CB 0.387 38.892 38.487 0.029 0.000 1.026 407 N HN 0.071 nan 8.380 nan 0.000 0.441 414 V N 0.028 119.985 119.914 0.072 0.000 2.347 414 V HA 0.745 4.865 4.120 -0.000 0.000 0.280 414 V C -0.417 175.723 176.094 0.077 0.000 1.021 414 V CA 0.141 62.478 62.300 0.062 0.000 0.847 414 V CB 0.868 32.723 31.823 0.053 0.000 0.990 414 V HN 0.578 nan 8.190 nan 0.000 0.444 415 T N 4.732 119.314 114.554 0.048 0.000 2.792 415 T HA 0.749 5.099 4.350 -0.000 0.000 0.280 415 T C 0.063 174.761 174.700 -0.004 0.000 0.990 415 T CA 0.259 62.387 62.100 0.047 0.000 0.960 415 T CB 0.974 69.873 68.868 0.052 0.000 0.939 415 T HN 1.494 nan 8.240 nan 0.000 0.439 416 A N 4.079 126.870 122.820 -0.049 0.000 2.327 416 A HA 0.502 4.822 4.320 -0.000 0.000 0.283 416 A C 1.579 179.132 177.584 -0.051 0.000 1.127 416 A CA -0.319 51.667 52.037 -0.084 0.000 0.810 416 A CB 0.116 19.009 19.000 -0.178 0.000 1.066 416 A HN 0.966 nan 8.150 nan 0.000 0.492 417 T N 0.925 115.453 114.554 -0.042 0.000 2.685 417 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 417 T C 1.874 176.558 174.700 -0.027 0.000 1.034 417 T CA 2.164 64.248 62.100 -0.027 0.000 1.149 417 T CB -0.257 68.596 68.868 -0.026 0.000 0.860 417 T HN 0.803 nan 8.240 nan 0.000 0.449 418 Q N 0.462 120.236 119.800 -0.042 0.000 2.291 418 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 418 Q C 1.527 177.514 176.000 -0.022 0.000 0.976 418 Q CA 1.348 57.129 55.803 -0.037 0.000 0.875 418 Q CB -0.111 28.594 28.738 -0.054 0.000 0.927 418 Q HN 0.343 nan 8.270 nan 0.000 0.450 419 D N -0.816 119.572 120.400 -0.020 0.000 2.340 419 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 419 D C 1.430 177.751 176.300 0.035 0.000 1.039 419 D CA 0.683 54.699 54.000 0.027 0.000 0.866 419 D CB 0.105 40.946 40.800 0.067 0.000 0.913 419 D HN 0.386 nan 8.370 nan 0.000 0.523 420 A N 0.709 123.538 122.820 0.016 0.000 1.896 420 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 420 A C 1.867 179.463 177.584 0.019 0.000 1.206 420 A CA 2.361 54.407 52.037 0.016 0.000 0.647 420 A CB -0.761 18.243 19.000 0.006 0.000 0.828 420 A HN 0.221 nan 8.150 nan 0.000 0.455 421 D N -1.231 119.179 120.400 0.016 0.000 2.117 421 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 421 D C 2.261 178.574 176.300 0.022 0.000 0.987 421 D CA 1.431 55.442 54.000 0.018 0.000 0.829 421 D CB -0.262 40.545 40.800 0.012 0.000 0.961 421 D HN 0.397 nan 8.370 nan 0.000 0.460 422 S N -0.519 115.195 115.700 0.022 0.000 2.359 422 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 422 S C 2.087 176.700 174.600 0.022 0.000 1.035 422 S CA 1.528 59.739 58.200 0.018 0.000 1.018 422 S CB -0.328 62.890 63.200 0.029 0.000 0.876 422 S HN 0.128 nan 8.310 nan 0.000 0.448 423 S N 1.010 116.731 115.700 0.035 0.000 2.359 423 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 423 S C 2.456 177.064 174.600 0.014 0.000 1.039 423 S CA 1.802 60.020 58.200 0.029 0.000 1.042 423 S CB -1.025 62.196 63.200 0.035 0.000 0.915 423 S HN 0.755 nan 8.310 nan 0.000 0.439 424 R N 1.695 122.205 120.500 0.016 0.000 2.113 424 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 424 R C 2.023 178.349 176.300 0.044 0.000 1.142 424 R CA 2.201 58.308 56.100 0.012 0.000 0.953 424 R CB -1.369 28.951 30.300 0.033 0.000 0.860 424 R HN 0.589 nan 8.270 nan 0.000 0.438 425 K N -0.180 120.263 120.400 0.072 0.000 2.002 425 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 425 K C 2.260 178.910 176.600 0.083 0.000 1.048 425 K CA 1.249 57.600 56.287 0.107 0.000 0.930 425 K CB -0.447 32.083 32.500 0.049 0.000 0.714 425 K HN 0.215 nan 8.250 nan 0.000 0.438 426 L N 1.695 122.939 121.223 0.035 0.000 2.021 426 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 426 L C 2.294 179.176 176.870 0.020 0.000 1.074 426 L CA 2.044 56.899 54.840 0.026 0.000 0.760 426 L CB -0.942 41.123 42.059 0.011 0.000 0.889 426 L HN 0.210 nan 8.230 nan 0.000 0.433 427 A N -1.588 121.223 122.820 -0.015 0.000 1.917 427 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 427 A C 2.259 179.798 177.584 -0.075 0.000 1.182 427 A CA 1.945 53.942 52.037 -0.067 0.000 0.633 427 A CB -0.959 17.962 19.000 -0.131 0.000 0.819 427 A HN 0.685 nan 8.150 nan 0.000 0.448 428 H N -0.130 118.937 119.070 -0.004 0.000 2.293 428 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 428 H C 2.165 177.485 175.328 -0.013 0.000 1.082 428 H CA 1.769 57.811 56.048 -0.010 0.000 1.308 428 H CB -0.464 29.290 29.762 -0.014 0.000 1.375 428 H HN 0.434 nan 8.280 nan 0.000 0.495 429 L N 0.058 121.352 121.223 0.119 0.000 2.013 429 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 429 L C 2.691 179.580 176.870 0.032 0.000 1.073 429 L CA 0.897 55.770 54.840 0.055 0.000 0.753 429 L CB -0.558 41.527 42.059 0.044 0.000 0.890 429 L HN 0.177 nan 8.230 nan 0.000 0.432 430 L N 0.217 121.457 121.223 0.029 0.000 2.046 430 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 430 L C 2.117 178.996 176.870 0.015 0.000 1.077 430 L CA 1.846 56.696 54.840 0.016 0.000 0.747 430 L CB -0.932 41.134 42.059 0.012 0.000 0.896 430 L HN 0.280 nan 8.230 nan 0.000 0.432 431 N N -1.078 117.633 118.700 0.019 0.000 2.120 431 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 431 N C 1.845 177.372 175.510 0.029 0.000 1.024 431 N CA 1.044 54.107 53.050 0.021 0.000 0.852 431 N CB -0.031 38.468 38.487 0.021 0.000 1.003 431 N HN 0.495 nan 8.380 nan 0.000 0.424 432 A N 0.804 123.645 122.820 0.035 0.000 1.851 432 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 432 A C 2.360 179.941 177.584 -0.004 0.000 1.195 432 A CA 1.615 53.657 52.037 0.009 0.000 0.622 432 A CB -1.050 17.948 19.000 -0.003 0.000 0.831 432 A HN 0.197 nan 8.150 nan 0.000 0.444 433 V N 0.014 119.924 119.914 -0.006 0.000 2.392 433 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 433 V C 2.714 178.813 176.094 0.010 0.000 1.059 433 V CA 2.515 64.809 62.300 -0.010 0.000 1.051 433 V CB -1.459 30.353 31.823 -0.018 0.000 0.658 433 V HN 0.640 nan 8.190 nan 0.000 0.455 434 T N -0.600 113.963 114.554 0.016 0.000 2.788 434 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 434 T C 1.674 176.398 174.700 0.041 0.000 1.044 434 T CA 1.613 63.729 62.100 0.027 0.000 1.139 434 T CB -0.356 68.526 68.868 0.024 0.000 0.867 434 T HN 0.496 nan 8.240 nan 0.000 0.454 435 D N 1.231 121.653 120.400 0.037 0.000 2.144 435 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 435 D C 2.410 178.763 176.300 0.090 0.000 0.978 435 D CA 1.123 55.155 54.000 0.054 0.000 0.833 435 D CB -0.345 40.473 40.800 0.029 0.000 0.961 435 D HN 0.391 nan 8.370 nan 0.000 0.470 436 A N 1.045 123.899 122.820 0.058 0.000 1.908 436 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 436 A C 2.181 179.878 177.584 0.188 0.000 1.181 436 A CA 1.065 53.163 52.037 0.100 0.000 0.627 436 A CB -0.701 18.312 19.000 0.022 0.000 0.818 436 A HN 0.246 nan 8.150 nan 0.000 0.445 437 L N 0.042 121.330 121.223 0.108 0.000 2.017 437 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 437 L C 2.389 179.326 176.870 0.112 0.000 1.073 437 L CA 2.069 56.964 54.840 0.091 0.000 0.745 437 L CB -0.687 41.402 42.059 0.050 0.000 0.894 437 L HN 0.157 nan 8.230 nan 0.000 0.432 438 V N -0.950 119.032 119.914 0.113 0.000 2.252 438 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 438 V C 2.196 178.378 176.094 0.147 0.000 1.056 438 V CA 2.375 64.739 62.300 0.107 0.000 1.022 438 V CB -1.195 30.688 31.823 0.100 0.000 0.641 438 V HN 0.793 nan 8.190 nan 0.000 0.445 439 W N 0.593 121.894 121.300 0.002 0.000 2.317 439 W HA -0.241 4.418 4.660 -0.000 0.000 0.318 439 W C 2.391 178.912 176.519 0.004 0.000 1.227 439 W CA 2.493 59.840 57.345 0.003 0.000 1.269 439 W CB -0.654 28.806 29.460 0.000 0.000 1.155 439 W HN 0.052 nan 8.180 nan 0.000 0.484 440 V N 1.302 121.307 119.914 0.152 0.000 2.380 440 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 440 V C 2.174 178.193 176.094 -0.124 0.000 1.063 440 V CA 2.161 64.423 62.300 -0.064 0.000 1.055 440 V CB -0.867 31.005 31.823 0.082 0.000 0.657 440 V HN 0.276 nan 8.190 nan 0.000 0.455 441 I N 0.099 120.642 120.570 -0.046 0.000 2.353 441 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 441 I C 2.648 178.713 176.117 -0.087 0.000 1.119 441 I CA 1.174 62.447 61.300 -0.044 0.000 1.417 441 I CB -0.583 37.417 38.000 -0.000 0.000 1.078 441 I HN 0.279 nan 8.210 nan 0.000 0.421 442 A N 1.175 123.927 122.820 -0.113 0.000 1.908 442 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 442 A C 2.170 179.635 177.584 -0.198 0.000 1.181 442 A CA 1.541 53.500 52.037 -0.130 0.000 0.627 442 A CB -0.460 18.473 19.000 -0.111 0.000 0.818 442 A HN 0.338 nan 8.150 nan 0.000 0.445 443 K N 0.805 120.998 120.400 -0.345 0.000 2.555 443 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 443 K C 1.834 178.312 176.600 -0.203 0.000 1.032 443 K CA 0.894 56.977 56.287 -0.341 0.000 1.004 443 K CB -0.145 32.012 32.500 -0.571 0.000 0.804 443 K HN 0.669 nan 8.250 nan 0.000 0.496 444 S N -0.410 115.202 115.700 -0.147 0.000 2.481 444 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 444 S C 1.681 176.241 174.600 -0.067 0.000 0.996 444 S CA 0.839 58.988 58.200 -0.086 0.000 0.942 444 S CB -0.099 63.069 63.200 -0.054 0.000 0.768 444 S HN 0.472 nan 8.310 nan 0.000 0.520 445 G N 1.924 110.679 108.800 -0.075 0.000 2.336 445 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.233 445 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.233 445 G C 0.334 175.212 174.900 -0.038 0.000 1.053 445 G CA -0.058 45.010 45.100 -0.054 0.000 0.625 445 G HN 1.136 nan 8.290 nan 0.000 0.511 446 I N 1.556 122.107 120.570 -0.031 0.000 3.366 446 I HA 0.425 4.595 4.170 -0.000 0.000 0.283 446 I C 1.237 177.342 176.117 -0.019 0.000 1.290 446 I CA 0.005 61.292 61.300 -0.021 0.000 1.353 446 I CB 0.084 38.075 38.000 -0.016 0.000 1.343 446 I HN 0.702 nan 8.210 nan 0.000 0.607 447 S N 2.326 118.018 115.700 -0.013 0.000 2.587 447 S HA -0.005 4.465 4.470 -0.000 0.000 0.260 447 S C 1.204 175.799 174.600 -0.009 0.000 1.353 447 S CA 0.082 58.276 58.200 -0.010 0.000 0.995 447 S CB 1.285 64.481 63.200 -0.007 0.000 0.912 447 S HN 0.861 nan 8.310 nan 0.000 0.568 448 S N 0.863 116.559 115.700 -0.006 0.000 2.356 448 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 448 S C 2.138 176.738 174.600 -0.000 0.000 1.032 448 S CA 1.705 59.904 58.200 -0.002 0.000 1.005 448 S CB -0.942 62.258 63.200 0.001 0.000 0.867 448 S HN 0.889 nan 8.310 nan 0.000 0.449 449 Q N -0.657 119.143 119.800 -0.001 0.000 2.364 449 Q HA -0.043 4.297 4.340 -0.000 0.000 0.207 449 Q C 1.944 177.944 176.000 -0.001 0.000 0.970 449 Q CA 0.951 56.754 55.803 0.000 0.000 0.888 449 Q CB -0.248 28.490 28.738 -0.000 0.000 0.951 449 Q HN 0.415 nan 8.270 nan 0.000 0.469 450 Q N 1.074 120.872 119.800 -0.003 0.000 2.187 450 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 450 Q C 1.951 177.950 176.000 -0.001 0.000 0.957 450 Q CA 1.313 57.114 55.803 -0.003 0.000 0.857 450 Q CB 0.044 28.779 28.738 -0.005 0.000 0.929 450 Q HN 0.621 nan 8.270 nan 0.000 0.453 451 Q N -0.262 119.537 119.800 -0.002 0.000 2.050 451 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 451 Q C 2.296 178.300 176.000 0.007 0.000 0.980 451 Q CA 1.508 57.312 55.803 0.001 0.000 0.840 451 Q CB -0.081 28.656 28.738 -0.001 0.000 0.898 451 Q HN 0.177 nan 8.270 nan 0.000 0.424 452 S N 0.651 116.355 115.700 0.007 0.000 2.359 452 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 452 S C 1.878 176.482 174.600 0.007 0.000 1.038 452 S CA 1.618 59.823 58.200 0.009 0.000 1.051 452 S CB -0.273 62.931 63.200 0.007 0.000 0.944 452 S HN 0.273 nan 8.310 nan 0.000 0.433 453 M N 1.487 121.089 119.600 0.003 0.000 2.106 453 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 453 M C 1.934 178.234 176.300 -0.000 0.000 1.068 453 M CA 1.615 56.915 55.300 -0.001 0.000 1.100 453 M CB -0.319 32.279 32.600 -0.003 0.000 1.351 453 M HN 0.179 nan 8.290 nan 0.000 0.404 454 R N -0.634 119.868 120.500 0.004 0.000 2.062 454 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 454 R C 2.096 178.407 176.300 0.017 0.000 1.136 454 R CA 1.791 57.897 56.100 0.010 0.000 0.948 454 R CB -0.656 29.653 30.300 0.015 0.000 0.845 454 R HN 0.431 nan 8.270 nan 0.000 0.430 455 L N 0.878 122.113 121.223 0.020 0.000 2.013 455 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 455 L C 2.278 179.160 176.870 0.021 0.000 1.073 455 L CA 2.293 57.149 54.840 0.027 0.000 0.753 455 L CB -0.849 41.225 42.059 0.026 0.000 0.890 455 L HN 0.310 nan 8.230 nan 0.000 0.432 456 A N -0.443 122.384 122.820 0.012 0.000 1.892 456 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 456 A C 2.120 179.700 177.584 -0.007 0.000 1.188 456 A CA 2.080 54.120 52.037 0.005 0.000 0.631 456 A CB -0.880 18.121 19.000 0.001 0.000 0.822 456 A HN 0.642 nan 8.150 nan 0.000 0.447 457 N N 0.173 118.863 118.700 -0.016 0.000 2.069 457 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 457 N C 1.732 177.208 175.510 -0.057 0.000 1.031 457 N CA 1.513 54.534 53.050 -0.049 0.000 0.852 457 N CB -0.603 37.854 38.487 -0.050 0.000 1.018 457 N HN 0.510 nan 8.380 nan 0.000 0.423 458 L N 0.900 122.127 121.223 0.007 0.000 2.043 458 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 458 L C 2.246 179.154 176.870 0.063 0.000 1.075 458 L CA 0.941 55.827 54.840 0.077 0.000 0.752 458 L CB -0.418 41.714 42.059 0.121 0.000 0.891 458 L HN 0.161 nan 8.230 nan 0.000 0.432 459 L N -1.216 120.029 121.223 0.037 0.000 2.156 459 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 459 L C 2.565 179.448 176.870 0.022 0.000 1.095 459 L CA 0.922 55.787 54.840 0.041 0.000 0.770 459 L CB -0.334 41.746 42.059 0.034 0.000 0.914 459 L HN 0.388 nan 8.230 nan 0.000 0.439 460 M N 0.151 119.738 119.600 -0.021 0.000 2.067 460 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 460 M C 2.259 178.491 176.300 -0.113 0.000 1.069 460 M CA 1.866 57.148 55.300 -0.030 0.000 1.117 460 M CB -0.034 32.528 32.600 -0.065 0.000 1.334 460 M HN 0.153 nan 8.290 nan 0.000 0.407 461 L N 0.207 121.242 121.223 -0.313 0.000 2.079 461 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 461 L C 2.472 179.282 176.870 -0.100 0.000 1.081 461 L CA 1.099 55.610 54.840 -0.549 0.000 0.752 461 L CB -0.810 40.702 42.059 -0.911 0.000 0.896 461 L HN 0.450 nan 8.230 nan 0.000 0.433 462 L N -0.815 120.456 121.223 0.080 0.000 2.013 462 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 462 L C 2.774 179.740 176.870 0.161 0.000 1.073 462 L CA 1.379 56.319 54.840 0.167 0.000 0.753 462 L CB -0.444 41.693 42.059 0.131 0.000 0.890 462 L HN 0.225 nan 8.230 nan 0.000 0.432 463 S N -1.345 114.451 115.700 0.160 0.000 2.407 463 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 463 S C 1.696 176.434 174.600 0.229 0.000 1.036 463 S CA 1.347 59.651 58.200 0.174 0.000 1.013 463 S CB -0.335 62.953 63.200 0.147 0.000 0.820 463 S HN 0.475 nan 8.310 nan 0.000 0.476 464 H N 0.576 119.662 119.070 0.027 0.000 2.276 464 H HA 0.026 4.582 4.556 -0.000 0.000 0.301 464 H C 2.251 177.637 175.328 0.096 0.000 1.073 464 H CA 1.375 57.448 56.048 0.041 0.000 1.311 464 H CB -1.034 28.726 29.762 -0.003 0.000 1.379 464 H HN 0.176 nan 8.280 nan 0.000 0.494 465 V N 0.994 121.057 119.914 0.248 0.000 2.370 465 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 465 V C 2.528 178.688 176.094 0.109 0.000 1.068 465 V CA 2.295 64.694 62.300 0.166 0.000 1.061 465 V CB -0.560 31.363 31.823 0.168 0.000 0.656 465 V HN 0.354 nan 8.190 nan 0.000 0.455 466 R N -0.898 119.674 120.500 0.120 0.000 2.096 466 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 466 R C 2.389 178.736 176.300 0.078 0.000 1.127 466 R CA 1.921 58.068 56.100 0.078 0.000 0.968 466 R CB -0.316 30.038 30.300 0.089 0.000 0.861 466 R HN 0.635 nan 8.270 nan 0.000 0.440 467 H N -0.184 118.893 119.070 0.012 0.000 2.389 467 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 467 H C 1.748 177.072 175.328 -0.007 0.000 1.081 467 H CA 1.775 57.816 56.048 -0.011 0.000 1.345 467 H CB 0.004 29.740 29.762 -0.044 0.000 1.393 467 H HN 0.381 nan 8.280 nan 0.000 0.520 468 A N -0.211 122.665 122.820 0.093 0.000 1.841 468 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 468 A C 2.598 180.175 177.584 -0.013 0.000 1.195 468 A CA 2.013 54.076 52.037 0.044 0.000 0.611 468 A CB -1.175 17.866 19.000 0.069 0.000 0.835 468 A HN 0.576 nan 8.150 nan 0.000 0.443 469 S N 0.434 116.115 115.700 -0.032 0.000 2.420 469 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 469 S C 1.713 176.249 174.600 -0.106 0.000 1.023 469 S CA 1.568 59.710 58.200 -0.097 0.000 0.991 469 S CB -0.746 62.372 63.200 -0.138 0.000 0.792 469 S HN 0.570 nan 8.310 nan 0.000 0.488 470 N N 1.912 120.553 118.700 -0.099 0.000 2.106 470 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 470 N C 1.693 177.152 175.510 -0.085 0.000 1.029 470 N CA 1.431 54.414 53.050 -0.111 0.000 0.848 470 N CB -0.496 37.885 38.487 -0.176 0.000 1.007 470 N HN 0.407 nan 8.380 nan 0.000 0.423 471 K N 0.764 121.108 120.400 -0.093 0.000 2.020 471 K HA -0.066 4.254 4.320 -0.000 0.000 0.212 471 K C 1.972 178.589 176.600 0.028 0.000 1.050 471 K CA 1.612 57.870 56.287 -0.048 0.000 0.929 471 K CB -1.035 31.439 32.500 -0.044 0.000 0.714 471 K HN 0.234 nan 8.250 nan 0.000 0.443 472 G N 0.227 109.050 108.800 0.039 0.000 2.469 472 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 472 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 472 G C 1.365 176.335 174.900 0.117 0.000 1.136 472 G CA 1.202 46.370 45.100 0.114 0.000 0.759 472 G HN 0.154 nan 8.290 nan 0.000 0.562 473 M N 1.042 120.664 119.600 0.037 0.000 2.064 473 M HA -0.015 4.465 4.480 -0.000 0.000 0.260 473 M C 2.614 178.969 176.300 0.092 0.000 1.073 473 M CA 1.708 57.042 55.300 0.056 0.000 1.124 473 M CB -1.416 31.190 32.600 0.009 0.000 1.326 473 M HN 0.648 nan 8.290 nan 0.000 0.410 474 E N -0.896 119.345 120.200 0.069 0.000 2.219 474 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 474 E C 1.920 178.601 176.600 0.136 0.000 0.998 474 E CA 1.603 58.048 56.400 0.075 0.000 0.818 474 E CB -0.791 28.932 29.700 0.038 0.000 0.741 474 E HN 0.695 nan 8.360 nan 0.000 0.477 475 H N 0.852 119.942 119.070 0.032 0.000 2.321 475 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 475 H C 2.102 177.465 175.328 0.058 0.000 1.087 475 H CA 1.301 57.376 56.048 0.044 0.000 1.319 475 H CB 0.071 29.866 29.762 0.055 0.000 1.379 475 H HN 0.209 nan 8.280 nan 0.000 0.501 476 L N 1.379 122.640 121.223 0.065 0.000 2.549 476 L HA -0.091 4.249 4.340 -0.000 0.000 0.229 476 L C 2.101 178.993 176.870 0.037 0.000 1.158 476 L CA 0.268 55.108 54.840 -0.000 0.000 0.842 476 L CB -0.124 41.985 42.059 0.084 0.000 0.952 476 L HN 0.296 nan 8.230 nan 0.000 0.452 477 L N -0.871 120.392 121.223 0.066 0.000 2.862 477 L HA 0.477 4.817 4.340 -0.000 0.000 0.240 477 L C 0.831 177.733 176.870 0.053 0.000 1.283 477 L CA 0.885 55.761 54.840 0.059 0.000 1.117 477 L CB -1.655 40.441 42.059 0.063 0.000 1.444 477 L HN 0.552 nan 8.230 nan 0.000 0.456 478 N N -1.839 116.886 118.700 0.041 0.000 3.596 478 N HA 0.603 5.343 4.740 -0.000 0.000 0.135 478 N C -0.366 175.151 175.510 0.012 0.000 0.982 478 N CA 0.598 53.672 53.050 0.039 0.000 2.806 478 N CB -1.208 37.319 38.487 0.067 0.000 1.378 478 N HN 1.673 nan 8.380 nan 0.000 0.776 479 M N 0.376 119.964 119.600 -0.020 0.000 2.277 479 M HA 0.896 5.376 4.480 -0.000 0.000 0.350 479 M C 0.993 177.275 176.300 -0.030 0.000 1.180 479 M CA -0.298 54.964 55.300 -0.063 0.000 1.103 479 M CB -0.367 32.185 32.600 -0.080 0.000 1.577 479 M HN 1.364 nan 8.290 nan 0.000 0.459 480 K N 1.495 121.876 120.400 -0.032 0.000 2.199 480 K HA 0.509 4.829 4.320 -0.000 0.000 0.226 480 K C 0.374 176.966 176.600 -0.014 0.000 1.237 480 K CA 0.264 56.542 56.287 -0.014 0.000 1.170 480 K CB -1.768 30.727 32.500 -0.009 0.000 1.418 480 K HN 2.025 nan 8.250 nan 0.000 0.255 481 C N 3.559 122.853 119.300 -0.011 0.000 2.551 481 C HA 0.517 4.977 4.460 -0.000 0.000 0.369 481 C C 1.260 176.246 174.990 -0.006 0.000 1.154 481 C CA 0.112 59.124 59.018 -0.009 0.000 1.456 481 C CB -1.269 26.468 27.740 -0.006 0.000 2.037 481 C HN 0.892 nan 8.230 nan 0.000 0.547 482 K N 0.593 120.989 120.400 -0.007 0.000 2.826 482 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 482 K C 0.948 177.544 176.600 -0.006 0.000 1.516 482 K CA 1.039 57.323 56.287 -0.005 0.000 1.213 482 K CB -0.137 32.361 32.500 -0.004 0.000 1.762 482 K HN 0.429 nan 8.250 nan 0.000 0.583 483 N N 0.846 119.542 118.700 -0.007 0.000 2.291 483 N HA 0.537 5.277 4.740 -0.000 0.000 0.244 483 N C -0.598 174.908 175.510 -0.007 0.000 1.216 483 N CA 0.211 53.257 53.050 -0.007 0.000 0.879 483 N CB 0.946 39.429 38.487 -0.007 0.000 1.167 483 N HN 0.099 nan 8.380 nan 0.000 0.515 484 V N -0.711 119.198 119.914 -0.008 0.000 3.226 484 V HA 0.682 4.802 4.120 -0.000 0.000 0.304 484 V C -1.346 174.742 176.094 -0.010 0.000 1.336 484 V CA -0.513 61.782 62.300 -0.008 0.000 1.066 484 V CB 2.178 33.997 31.823 -0.007 0.000 1.087 484 V HN 0.142 nan 8.190 nan 0.000 0.451 485 V N 3.182 123.088 119.914 -0.013 0.000 2.459 485 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 485 V C -2.463 173.616 176.094 -0.024 0.000 1.029 485 V CA -1.905 60.384 62.300 -0.018 0.000 0.874 485 V CB 1.682 33.492 31.823 -0.022 0.000 0.985 485 V HN 0.847 nan 8.190 nan 0.000 0.438 486 P HA 0.064 nan 4.420 nan 0.000 0.264 486 P C 1.007 178.266 177.300 -0.068 0.000 1.193 486 P CA 0.098 63.180 63.100 -0.029 0.000 0.763 486 P CB 0.691 32.380 31.700 -0.019 0.000 0.810 487 V N 2.128 121.987 119.914 -0.091 0.000 2.568 487 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 487 V C 2.619 178.515 176.094 -0.329 0.000 1.072 487 V CA 2.646 64.814 62.300 -0.219 0.000 1.084 487 V CB -2.233 29.415 31.823 -0.292 0.000 0.676 487 V HN 0.620 nan 8.190 nan 0.000 0.469 488 Y N 0.933 121.099 120.300 -0.223 0.000 2.014 488 Y HA -0.423 4.127 4.550 -0.000 0.000 0.270 488 Y C 2.357 178.164 175.900 -0.154 0.000 1.145 488 Y CA 2.582 60.570 58.100 -0.186 0.000 1.106 488 Y CB -1.649 36.787 38.460 -0.040 0.000 0.968 488 Y HN 0.423 nan 8.280 nan 0.000 0.484 489 D N 0.095 120.440 120.400 -0.091 0.000 2.149 489 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 489 D C 1.903 178.154 176.300 -0.081 0.000 1.001 489 D CA 1.763 55.724 54.000 -0.065 0.000 0.849 489 D CB -0.466 40.308 40.800 -0.043 0.000 0.939 489 D HN 0.572 nan 8.370 nan 0.000 0.449 490 L N -0.275 120.881 121.223 -0.111 0.000 2.083 490 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 490 L C 2.193 178.990 176.870 -0.122 0.000 1.083 490 L CA 0.492 55.267 54.840 -0.107 0.000 0.752 490 L CB -0.277 41.708 42.059 -0.123 0.000 0.899 490 L HN 0.142 nan 8.230 nan 0.000 0.433 491 L N -0.575 120.532 121.223 -0.195 0.000 2.127 491 L HA -0.079 4.261 4.340 -0.000 0.000 0.203 491 L C 2.242 179.057 176.870 -0.091 0.000 1.080 491 L CA 1.433 56.160 54.840 -0.188 0.000 0.768 491 L CB -0.281 41.559 42.059 -0.365 0.000 0.924 491 L HN 0.056 nan 8.230 nan 0.000 0.444 492 L N -0.130 121.045 121.223 -0.080 0.000 2.127 492 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 492 L C 2.652 179.512 176.870 -0.016 0.000 1.089 492 L CA 1.500 56.321 54.840 -0.031 0.000 0.757 492 L CB -0.649 41.396 42.059 -0.023 0.000 0.899 492 L HN 0.452 nan 8.230 nan 0.000 0.434 493 E N 0.530 120.716 120.200 -0.024 0.000 2.051 493 E HA -0.186 4.164 4.350 -0.000 0.000 0.189 493 E C 2.222 178.827 176.600 0.008 0.000 0.979 493 E CA 1.182 57.574 56.400 -0.013 0.000 0.803 493 E CB -0.055 29.634 29.700 -0.018 0.000 0.761 493 E HN 0.458 nan 8.360 nan 0.000 0.451 494 M N 0.468 120.083 119.600 0.024 0.000 2.213 494 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 494 M C 2.472 178.845 176.300 0.122 0.000 1.062 494 M CA 1.112 56.475 55.300 0.105 0.000 1.105 494 M CB -0.198 32.450 32.600 0.081 0.000 1.385 494 M HN 0.108 nan 8.290 nan 0.000 0.417 495 L N -0.353 120.908 121.223 0.063 0.000 2.027 495 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 495 L C 1.899 178.797 176.870 0.048 0.000 1.074 495 L CA 1.352 56.233 54.840 0.069 0.000 0.745 495 L CB -0.856 41.233 42.059 0.049 0.000 0.898 495 L HN 0.316 nan 8.230 nan 0.000 0.433 496 N N 0.072 118.784 118.700 0.019 0.000 2.149 496 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 496 N C 1.813 177.304 175.510 -0.032 0.000 1.019 496 N CA 1.460 54.509 53.050 -0.001 0.000 0.857 496 N CB -0.166 38.316 38.487 -0.009 0.000 0.997 496 N HN 0.338 nan 8.380 nan 0.000 0.426 497 A N 0.295 123.078 122.820 -0.060 0.000 1.832 497 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 497 A C 1.408 178.822 177.584 -0.283 0.000 1.204 497 A CA 1.152 53.068 52.037 -0.201 0.000 0.606 497 A CB -0.535 18.304 19.000 -0.268 0.000 0.849 497 A HN 0.391 nan 8.150 nan 0.000 0.445 498 H N -1.429 117.647 119.070 0.009 0.000 2.551 498 H HA 0.292 4.848 4.556 -0.000 0.000 0.271 498 H C 1.188 176.534 175.328 0.031 0.000 0.984 498 H CA 1.009 57.068 56.048 0.018 0.000 1.164 498 H CB 0.529 30.302 29.762 0.019 0.000 1.437 498 H HN 0.353 nan 8.280 nan 0.000 0.550 499 V N -0.416 119.565 119.914 0.112 0.000 3.058 499 V HA -0.017 4.103 4.120 -0.000 0.000 0.233 499 V C 2.247 178.366 176.094 0.042 0.000 1.255 499 V CA 0.153 62.505 62.300 0.087 0.000 1.267 499 V CB 0.195 32.074 31.823 0.093 0.000 1.049 499 V HN 0.094 nan 8.190 nan 0.000 0.486 500 L N 0.636 121.875 121.223 0.026 0.000 1.995 500 L HA 0.134 4.473 4.340 -0.000 0.000 0.206 500 L C 2.160 179.030 176.870 -0.000 0.000 1.098 500 L CA 1.448 56.295 54.840 0.012 0.000 0.762 500 L CB -0.855 41.209 42.059 0.009 0.000 0.900 500 L HN 0.419 nan 8.230 nan 0.000 0.441 501 R N 0.000 120.489 120.500 -0.018 0.000 2.786 501 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 501 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 501 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535