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 3f3v_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.640 176.600 0.066 0.000 0.988 257 K CA 0.000 56.319 56.287 0.053 0.000 0.838 257 K CB 0.000 32.524 32.500 0.040 0.000 1.064 258 D N -0.782 119.678 120.400 0.101 0.000 2.332 258 D HA 0.611 5.264 4.640 0.022 0.000 0.252 258 D C 0.852 177.223 176.300 0.118 0.000 1.050 258 D CA -0.031 54.048 54.000 0.131 0.000 0.970 258 D CB 1.686 42.621 40.800 0.224 0.000 1.141 258 D HN 0.235 nan 8.370 nan 0.000 0.485 259 A N 0.255 123.096 122.820 0.036 0.000 2.291 259 A HA 0.092 4.426 4.320 0.022 0.000 0.220 259 A C 0.936 178.443 177.584 -0.129 0.000 1.262 259 A CA -0.369 51.627 52.037 -0.068 0.000 0.867 259 A CB -1.026 17.885 19.000 -0.148 0.000 0.888 259 A HN 0.642 nan 8.150 nan 0.000 0.487 260 W N 0.412 121.732 121.300 0.033 0.000 2.942 260 W HA 0.139 4.811 4.660 0.020 0.000 0.263 260 W C 0.605 177.133 176.519 0.015 0.000 1.296 260 W CA -0.212 57.148 57.345 0.025 0.000 1.504 260 W CB 0.443 29.909 29.460 0.010 0.000 1.096 260 W HN 0.193 nan 8.180 nan 0.000 0.639 261 E N 1.663 121.990 120.200 0.213 0.000 2.392 261 E HA 0.185 4.549 4.350 0.022 0.000 0.264 261 E C -0.077 176.592 176.600 0.115 0.000 1.024 261 E CA 0.134 56.617 56.400 0.138 0.000 0.903 261 E CB 0.831 30.594 29.700 0.105 0.000 0.963 261 E HN 0.179 nan 8.360 nan 0.000 0.432 262 I N -0.844 119.778 120.570 0.087 0.000 2.730 262 I HA 0.489 4.672 4.170 0.022 0.000 0.298 262 I C -2.621 173.534 176.117 0.063 0.000 1.089 262 I CA -2.933 58.431 61.300 0.107 0.000 1.041 262 I CB 1.803 39.885 38.000 0.137 0.000 1.235 262 I HN 0.083 nan 8.210 nan 0.000 0.423 263 P HA 0.096 nan 4.420 nan 0.000 0.267 263 P C -0.240 177.059 177.300 -0.003 0.000 1.195 263 P CA -0.115 63.004 63.100 0.032 0.000 0.773 263 P CB 0.487 32.211 31.700 0.040 0.000 0.837 264 R N 1.292 121.765 120.500 -0.045 0.000 2.236 264 R HA -0.057 4.296 4.340 0.022 0.000 0.208 264 R C 1.324 177.555 176.300 -0.115 0.000 1.036 264 R CA 1.183 57.210 56.100 -0.122 0.000 1.001 264 R CB -0.553 29.674 30.300 -0.121 0.000 0.896 264 R HN 0.499 nan 8.270 nan 0.000 0.464 265 E N 0.041 120.210 120.200 -0.052 0.000 2.385 265 E HA -0.029 4.334 4.350 0.022 0.000 0.194 265 E C 1.437 178.035 176.600 -0.003 0.000 1.013 265 E CA 0.966 57.344 56.400 -0.037 0.000 0.866 265 E CB 0.052 29.739 29.700 -0.022 0.000 0.832 265 E HN 0.337 nan 8.360 nan 0.000 0.500 266 S N 0.280 116.007 115.700 0.044 0.000 2.474 266 S HA -0.030 4.453 4.470 0.022 0.000 0.235 266 S C 0.789 175.491 174.600 0.170 0.000 0.997 266 S CA 0.350 58.631 58.200 0.136 0.000 0.949 266 S CB -0.136 63.233 63.200 0.283 0.000 0.766 266 S HN 0.114 nan 8.310 nan 0.000 0.517 267 L N 2.508 123.761 121.223 0.050 0.000 2.280 267 L HA 0.438 4.792 4.340 0.022 0.000 0.287 267 L C -0.039 176.798 176.870 -0.054 0.000 1.023 267 L CA -0.590 54.251 54.840 0.002 0.000 0.819 267 L CB 1.480 43.455 42.059 -0.141 0.000 1.212 267 L HN 0.027 nan 8.230 nan 0.000 0.420 268 R N 3.224 123.719 120.500 -0.008 0.000 2.407 268 R HA 0.611 4.964 4.340 0.022 0.000 0.303 268 R C -0.621 175.660 176.300 -0.030 0.000 0.981 268 R CA -0.721 55.360 56.100 -0.032 0.000 0.905 268 R CB 1.609 31.908 30.300 -0.001 0.000 1.099 268 R HN 0.327 nan 8.270 nan 0.000 0.459 269 L N 2.792 123.963 121.223 -0.086 0.000 2.265 269 L HA 0.392 4.746 4.340 0.022 0.000 0.289 269 L C 1.233 178.175 176.870 0.119 0.000 1.033 269 L CA 0.336 55.145 54.840 -0.052 0.000 0.814 269 L CB 1.381 43.147 42.059 -0.488 0.000 1.203 269 L HN 0.779 nan 8.230 nan 0.000 0.423 270 E N 2.183 122.541 120.200 0.264 0.000 2.101 270 E HA 0.212 4.575 4.350 0.022 0.000 0.194 270 E C -0.433 176.368 176.600 0.335 0.000 0.950 270 E CA 0.152 56.696 56.400 0.240 0.000 0.917 270 E CB 0.262 30.029 29.700 0.112 0.000 0.963 270 E HN 0.264 nan 8.360 nan 0.000 0.476 271 V N 2.285 122.342 119.914 0.238 0.000 2.417 271 V HA 0.203 4.336 4.120 0.022 0.000 0.291 271 V C -0.202 175.762 176.094 -0.217 0.000 1.024 271 V CA -0.966 61.358 62.300 0.040 0.000 0.861 271 V CB 1.491 33.314 31.823 0.000 0.000 0.985 271 V HN 0.140 nan 8.190 nan 0.000 0.436 272 K N 3.031 123.018 120.400 -0.688 0.000 2.412 272 K HA 0.163 4.496 4.320 0.022 0.000 0.284 272 K C 0.278 176.584 176.600 -0.491 0.000 1.046 272 K CA -0.269 55.335 56.287 -1.138 0.000 0.999 272 K CB 0.456 32.309 32.500 -1.078 0.000 0.941 272 K HN 0.526 nan 8.250 nan 0.000 0.474 273 L N 3.207 124.207 121.223 -0.373 0.000 2.640 273 L HA 0.362 4.715 4.340 0.022 0.000 0.230 273 L C 0.139 176.962 176.870 -0.080 0.000 1.123 273 L CA 0.574 55.345 54.840 -0.115 0.000 0.900 273 L CB 0.333 42.406 42.059 0.024 0.000 1.146 273 L HN 0.909 nan 8.230 nan 0.000 0.484 274 G N 0.042 108.747 108.800 -0.158 0.000 2.380 274 G HA2 -0.044 3.929 3.960 0.022 0.000 0.250 274 G HA3 -0.044 3.929 3.960 0.022 0.000 0.250 274 G C -0.846 174.019 174.900 -0.058 0.000 1.578 274 G CA -0.844 44.210 45.100 -0.077 0.000 0.974 274 G HN -0.060 nan 8.290 nan 0.000 0.680 275 Q N 1.448 121.216 119.800 -0.053 0.000 2.325 275 Q HA 0.453 4.806 4.340 0.022 0.000 0.256 275 Q C 1.269 177.276 176.000 0.012 0.000 1.142 275 Q CA 0.526 56.326 55.803 -0.005 0.000 0.902 275 Q CB 0.322 29.057 28.738 -0.005 0.000 1.350 275 Q HN 0.878 nan 8.270 nan 0.000 0.449 276 G N 1.308 110.133 108.800 0.042 0.000 2.468 276 G HA2 -0.078 3.895 3.960 0.022 0.000 0.264 276 G HA3 -0.078 3.895 3.960 0.022 0.000 0.264 276 G C 0.600 175.497 174.900 -0.005 0.000 1.460 276 G CA -0.050 45.071 45.100 0.034 0.000 1.060 276 G HN 0.805 nan 8.290 nan 0.000 0.543 277 C N -2.187 117.075 119.300 -0.063 0.000 2.568 277 C HA 0.363 4.836 4.460 0.022 0.000 0.284 277 C C 2.349 177.239 174.990 -0.167 0.000 1.338 277 C CA 0.078 58.972 59.018 -0.207 0.000 1.724 277 C CB -0.988 26.486 27.740 -0.442 0.000 2.131 277 C HN 0.482 nan 8.230 nan 0.000 0.513 278 F N 1.331 121.327 119.950 0.076 0.000 2.773 278 F HA 0.392 4.932 4.527 0.022 0.000 0.304 278 F C 1.288 177.129 175.800 0.068 0.000 1.129 278 F CA 0.506 58.557 58.000 0.085 0.000 1.378 278 F CB 0.041 39.130 39.000 0.147 0.000 1.095 278 F HN 0.603 nan 8.300 nan 0.000 0.565 279 G N -0.032 108.893 108.800 0.208 0.000 2.352 279 G HA2 0.133 4.106 3.960 0.022 0.000 0.283 279 G HA3 0.133 4.106 3.960 0.022 0.000 0.283 279 G C -1.564 173.434 174.900 0.164 0.000 1.308 279 G CA -1.046 44.139 45.100 0.141 0.000 0.892 279 G HN 0.047 nan 8.290 nan 0.000 0.504 280 E N -1.515 118.807 120.200 0.203 0.000 2.281 280 E HA 0.698 5.062 4.350 0.022 0.000 0.257 280 E C -1.007 175.770 176.600 0.296 0.000 0.971 280 E CA -1.049 55.501 56.400 0.249 0.000 0.839 280 E CB 2.729 32.676 29.700 0.411 0.000 1.238 280 E HN 0.380 nan 8.360 nan 0.000 0.412 281 V N 0.885 120.924 119.914 0.207 0.000 2.588 281 V HA 0.388 4.521 4.120 0.022 0.000 0.304 281 V C -1.409 174.795 176.094 0.184 0.000 1.042 281 V CA -0.861 61.573 62.300 0.223 0.000 0.877 281 V CB 0.849 32.736 31.823 0.108 0.000 0.996 281 V HN 0.597 nan 8.190 nan 0.000 0.425 282 W N 3.414 124.759 121.300 0.075 0.000 2.819 282 W HA 0.677 5.350 4.660 0.021 0.000 0.337 282 W C -0.010 176.531 176.519 0.037 0.000 1.077 282 W CA -0.755 56.627 57.345 0.063 0.000 1.226 282 W CB 1.934 31.436 29.460 0.071 0.000 1.419 282 W HN 0.383 nan 8.180 nan 0.000 0.502 283 M N 2.824 122.541 119.600 0.195 0.000 2.250 283 M HA 0.660 5.153 4.480 0.022 0.000 0.344 283 M C 0.261 176.590 176.300 0.048 0.000 1.150 283 M CA 0.774 56.055 55.300 -0.032 0.000 1.147 283 M CB 0.579 33.030 32.600 -0.248 0.000 1.498 283 M HN 0.706 nan 8.290 nan 0.000 0.461 284 G N 2.425 111.205 108.800 -0.035 0.000 2.428 284 G HA2 0.397 4.370 3.960 0.022 0.000 0.305 284 G HA3 0.397 4.370 3.960 0.022 0.000 0.305 284 G C -1.784 173.143 174.900 0.045 0.000 1.260 284 G CA -0.553 44.567 45.100 0.033 0.000 0.853 284 G HN 0.609 nan 8.290 nan 0.000 0.480 285 T N -0.141 114.461 114.554 0.080 0.000 2.876 285 T HA 0.542 4.905 4.350 0.022 0.000 0.289 285 T C -1.741 173.087 174.700 0.213 0.000 1.014 285 T CA -0.207 61.969 62.100 0.127 0.000 0.986 285 T CB 2.253 71.168 68.868 0.077 0.000 1.021 285 T HN 0.611 nan 8.240 nan 0.000 0.458 286 W N 3.414 124.732 121.300 0.030 0.000 2.475 286 W HA 0.440 5.112 4.660 0.021 0.000 0.317 286 W C -0.132 176.388 176.519 0.002 0.000 1.046 286 W CA -1.282 56.077 57.345 0.023 0.000 1.215 286 W CB -0.055 29.446 29.460 0.068 0.000 1.335 286 W HN 0.758 nan 8.180 nan 0.000 0.471 287 N N 3.597 122.300 118.700 0.005 0.000 2.708 287 N HA -0.200 4.553 4.740 0.022 0.000 0.249 287 N C 1.049 176.491 175.510 -0.113 0.000 1.097 287 N CA 2.144 55.084 53.050 -0.184 0.000 0.710 287 N CB -1.468 36.715 38.487 -0.506 0.000 1.032 287 N HN 1.279 nan 8.380 nan 0.000 0.551 288 G N -1.847 106.939 108.800 -0.024 0.000 2.180 288 G HA2 -0.390 3.583 3.960 0.022 0.000 0.263 288 G HA3 -0.390 3.583 3.960 0.022 0.000 0.263 288 G C 0.838 175.724 174.900 -0.023 0.000 0.989 288 G CA 2.127 47.218 45.100 -0.015 0.000 0.692 288 G HN 1.113 nan 8.290 nan 0.000 0.526 289 T N -5.219 109.314 114.554 -0.035 0.000 3.029 289 T HA 0.364 4.728 4.350 0.022 0.000 0.256 289 T C 0.613 175.316 174.700 0.005 0.000 0.914 289 T CA 1.154 63.234 62.100 -0.033 0.000 0.880 289 T CB 0.838 69.659 68.868 -0.078 0.000 1.246 289 T HN 0.481 nan 8.240 nan 0.000 0.523 290 T N 3.447 118.023 114.554 0.037 0.000 2.772 290 T HA 0.495 4.858 4.350 0.022 0.000 0.288 290 T C -0.333 174.495 174.700 0.213 0.000 0.994 290 T CA -0.716 61.458 62.100 0.123 0.000 0.951 290 T CB 1.409 70.346 68.868 0.115 0.000 0.933 290 T HN 0.131 nan 8.240 nan 0.000 0.447 291 R N 2.167 122.781 120.500 0.189 0.000 2.502 291 R HA 0.329 4.682 4.340 0.022 0.000 0.292 291 R C -0.517 175.935 176.300 0.253 0.000 0.998 291 R CA 0.035 56.228 56.100 0.155 0.000 1.056 291 R CB 0.481 30.892 30.300 0.185 0.000 0.939 291 R HN 0.368 nan 8.270 nan 0.000 0.411 292 V N 1.398 121.403 119.914 0.152 0.000 3.049 292 V HA 0.610 4.743 4.120 0.022 0.000 0.309 292 V C -1.097 175.079 176.094 0.137 0.000 1.148 292 V CA -0.767 61.664 62.300 0.219 0.000 0.990 292 V CB 2.339 34.333 31.823 0.285 0.000 1.039 292 V HN 0.880 nan 8.190 nan 0.000 0.430 293 A N 5.488 128.396 122.820 0.147 0.000 2.304 293 A HA 0.909 5.242 4.320 0.022 0.000 0.323 293 A C -0.989 176.655 177.584 0.100 0.000 1.195 293 A CA -0.459 51.667 52.037 0.149 0.000 0.826 293 A CB 0.722 19.802 19.000 0.134 0.000 1.184 293 A HN 0.696 nan 8.150 nan 0.000 0.496 294 I N 1.686 122.352 120.570 0.160 0.000 2.466 294 I HA 0.366 4.549 4.170 0.022 0.000 0.289 294 I C -0.212 176.040 176.117 0.225 0.000 1.026 294 I CA -0.459 60.951 61.300 0.185 0.000 1.078 294 I CB 2.212 40.344 38.000 0.220 0.000 1.249 294 I HN 0.653 nan 8.210 nan 0.000 0.429 295 K N 4.015 124.530 120.400 0.191 0.000 2.307 295 K HA 0.529 4.862 4.320 0.022 0.000 0.263 295 K C -0.737 175.992 176.600 0.215 0.000 0.973 295 K CA -0.280 56.140 56.287 0.222 0.000 0.846 295 K CB 1.488 34.083 32.500 0.159 0.000 1.100 295 K HN 0.523 nan 8.250 nan 0.000 0.438 296 T N 3.808 118.444 114.554 0.136 0.000 2.867 296 T HA 0.367 4.730 4.350 0.022 0.000 0.282 296 T C -1.170 173.389 174.700 -0.236 0.000 1.000 296 T CA -0.579 61.398 62.100 -0.205 0.000 1.042 296 T CB 0.732 69.520 68.868 -0.134 0.000 0.973 296 T HN 0.441 nan 8.240 nan 0.000 0.465 297 L N 2.764 123.568 121.223 -0.698 0.000 2.305 297 L HA 0.570 4.923 4.340 0.022 0.000 0.284 297 L C -0.011 176.627 176.870 -0.387 0.000 1.013 297 L CA -0.600 53.765 54.840 -0.791 0.000 0.819 297 L CB 1.402 42.548 42.059 -1.521 0.000 1.227 297 L HN 0.346 nan 8.230 nan 0.000 0.417 298 K N 6.820 127.125 120.400 -0.159 0.000 2.228 298 K HA 0.372 4.705 4.320 0.022 0.000 0.284 298 K C -2.389 174.162 176.600 -0.081 0.000 1.088 298 K CA -1.568 54.672 56.287 -0.078 0.000 0.941 298 K CB -0.271 32.240 32.500 0.018 0.000 1.158 298 K HN 0.635 nan 8.250 nan 0.000 0.438 299 P HA -0.072 nan 4.420 nan 0.000 0.261 299 P C 0.841 178.107 177.300 -0.056 0.000 1.158 299 P CA 1.735 64.775 63.100 -0.101 0.000 0.758 299 P CB 0.304 31.957 31.700 -0.080 0.000 0.763 300 G N 2.476 111.239 108.800 -0.060 0.000 2.166 300 G HA2 -0.328 3.645 3.960 0.022 0.000 0.260 300 G HA3 -0.328 3.645 3.960 0.022 0.000 0.260 300 G C 0.893 175.792 174.900 -0.000 0.000 0.986 300 G CA 0.819 45.900 45.100 -0.032 0.000 0.683 300 G HN 0.620 nan 8.290 nan 0.000 0.527 301 T N -3.494 111.069 114.554 0.014 0.000 3.054 301 T HA 0.613 4.976 4.350 0.022 0.000 0.259 301 T C 0.857 175.530 174.700 -0.044 0.000 1.092 301 T CA 1.158 63.334 62.100 0.127 0.000 1.121 301 T CB 0.525 69.596 68.868 0.337 0.000 0.912 301 T HN 0.498 nan 8.240 nan 0.000 0.489 302 M N 1.432 120.914 119.600 -0.196 0.000 2.414 302 M HA 0.353 4.846 4.480 0.022 0.000 0.287 302 M C -0.911 175.273 176.300 -0.193 0.000 1.181 302 M CA -0.634 54.452 55.300 -0.357 0.000 0.933 302 M CB 2.545 34.752 32.600 -0.655 0.000 1.732 302 M HN 0.110 nan 8.290 nan 0.000 0.486 303 S N 4.682 120.292 115.700 -0.149 0.000 2.885 303 S HA 0.044 4.528 4.470 0.022 0.000 0.334 303 S C -1.790 172.764 174.600 -0.076 0.000 1.224 303 S CA -0.488 57.657 58.200 -0.092 0.000 1.080 303 S CB 0.311 63.467 63.200 -0.074 0.000 0.801 303 S HN 0.458 nan 8.310 nan 0.000 0.510 304 P HA -0.246 nan 4.420 nan 0.000 0.212 304 P C 1.460 178.765 177.300 0.008 0.000 1.174 304 P CA 1.514 64.584 63.100 -0.050 0.000 0.934 304 P CB -0.151 31.516 31.700 -0.055 0.000 0.791 305 E N -0.359 119.836 120.200 -0.009 0.000 2.279 305 E HA -0.292 4.071 4.350 0.022 0.000 0.205 305 E C 1.657 178.253 176.600 -0.007 0.000 1.028 305 E CA 1.838 58.234 56.400 -0.006 0.000 0.830 305 E CB -0.385 29.305 29.700 -0.017 0.000 0.736 305 E HN 0.193 nan 8.360 nan 0.000 0.478 306 A N -0.042 122.770 122.820 -0.013 0.000 1.943 306 A HA -0.005 4.329 4.320 0.022 0.000 0.213 306 A C 1.858 179.425 177.584 -0.028 0.000 1.181 306 A CA 0.413 52.426 52.037 -0.040 0.000 0.653 306 A CB -0.675 18.279 19.000 -0.077 0.000 0.833 306 A HN 0.402 nan 8.150 nan 0.000 0.451 307 F N 0.634 120.491 119.950 -0.155 0.000 2.161 307 F HA -0.117 4.423 4.527 0.023 0.000 0.300 307 F C 1.620 177.356 175.800 -0.107 0.000 1.089 307 F CA 1.579 59.496 58.000 -0.138 0.000 1.282 307 F CB -0.029 38.886 39.000 -0.141 0.000 1.010 307 F HN 0.123 nan 8.300 nan 0.000 0.485 308 L N -0.355 120.928 121.223 0.100 0.000 2.599 308 L HA -0.052 4.301 4.340 0.022 0.000 0.230 308 L C 1.983 178.809 176.870 -0.073 0.000 1.141 308 L CA 0.336 55.187 54.840 0.018 0.000 0.877 308 L CB -0.415 41.673 42.059 0.048 0.000 1.009 308 L HN 0.196 nan 8.230 nan 0.000 0.447 309 Q N -0.112 119.635 119.800 -0.089 0.000 2.172 309 Q HA -0.239 4.114 4.340 0.022 0.000 0.200 309 Q C 1.946 177.862 176.000 -0.140 0.000 0.964 309 Q CA 1.343 57.087 55.803 -0.098 0.000 0.855 309 Q CB 0.071 28.763 28.738 -0.077 0.000 0.918 309 Q HN 0.472 nan 8.270 nan 0.000 0.444 310 E N 0.744 120.827 120.200 -0.195 0.000 2.049 310 E HA -0.270 4.093 4.350 0.022 0.000 0.198 310 E C 1.847 178.308 176.600 -0.231 0.000 1.007 310 E CA 1.379 57.639 56.400 -0.234 0.000 0.809 310 E CB -0.144 29.349 29.700 -0.346 0.000 0.749 310 E HN 0.352 nan 8.360 nan 0.000 0.450 311 A N 0.643 123.322 122.820 -0.234 0.000 1.933 311 A HA -0.206 4.128 4.320 0.022 0.000 0.218 311 A C 2.188 179.599 177.584 -0.288 0.000 1.175 311 A CA 1.454 53.331 52.037 -0.267 0.000 0.628 311 A CB -0.470 18.390 19.000 -0.234 0.000 0.814 311 A HN 0.309 nan 8.150 nan 0.000 0.444 312 Q N -0.249 119.426 119.800 -0.208 0.000 2.084 312 Q HA -0.117 4.236 4.340 0.022 0.000 0.202 312 Q C 2.331 178.230 176.000 -0.168 0.000 0.978 312 Q CA 1.676 57.375 55.803 -0.172 0.000 0.844 312 Q CB -0.688 27.986 28.738 -0.107 0.000 0.898 312 Q HN 0.515 nan 8.270 nan 0.000 0.426 313 V N 0.861 120.674 119.914 -0.168 0.000 2.358 313 V HA -0.222 3.911 4.120 0.022 0.000 0.246 313 V C 2.246 178.208 176.094 -0.220 0.000 1.047 313 V CA 1.537 63.724 62.300 -0.189 0.000 1.035 313 V CB -0.512 31.209 31.823 -0.170 0.000 0.658 313 V HN 0.333 nan 8.190 nan 0.000 0.452 314 M N -0.801 118.663 119.600 -0.227 0.000 2.557 314 M HA -0.107 4.386 4.480 0.022 0.000 0.259 314 M C 2.040 178.202 176.300 -0.230 0.000 1.086 314 M CA 1.354 56.522 55.300 -0.220 0.000 1.096 314 M CB -0.339 32.118 32.600 -0.239 0.000 1.424 314 M HN 0.238 nan 8.290 nan 0.000 0.488 315 K N 0.295 120.533 120.400 -0.271 0.000 2.076 315 K HA -0.040 4.294 4.320 0.022 0.000 0.204 315 K C 2.002 178.593 176.600 -0.014 0.000 1.051 315 K CA 0.850 57.020 56.287 -0.196 0.000 0.949 315 K CB 0.135 32.499 32.500 -0.227 0.000 0.726 315 K HN 0.191 nan 8.250 nan 0.000 0.443 316 K N 0.623 120.995 120.400 -0.047 0.000 2.103 316 K HA 0.003 4.336 4.320 0.022 0.000 0.204 316 K C 0.724 177.354 176.600 0.051 0.000 1.052 316 K CA 0.691 56.977 56.287 -0.001 0.000 0.945 316 K CB 0.010 32.478 32.500 -0.053 0.000 0.722 316 K HN 0.147 nan 8.250 nan 0.000 0.443 317 L N 2.792 124.020 121.223 0.009 0.000 2.302 317 L HA 0.209 4.562 4.340 0.022 0.000 0.285 317 L C -0.110 176.845 176.870 0.142 0.000 1.090 317 L CA -0.177 54.770 54.840 0.179 0.000 0.866 317 L CB 0.347 42.402 42.059 -0.007 0.000 1.244 317 L HN -0.033 nan 8.230 nan 0.000 0.435 318 R N 2.432 123.001 120.500 0.115 0.000 2.437 318 R HA 0.557 4.910 4.340 0.022 0.000 0.310 318 R C -0.931 175.098 176.300 -0.452 0.000 0.955 318 R CA -0.671 55.375 56.100 -0.091 0.000 0.851 318 R CB 1.905 32.224 30.300 0.031 0.000 1.161 318 R HN 0.483 nan 8.270 nan 0.000 0.446 319 H N 1.021 119.803 119.070 -0.479 0.000 3.042 319 H HA 0.101 4.669 4.556 0.020 0.000 0.346 319 H C 0.033 175.224 175.328 -0.228 0.000 1.294 319 H CA 0.365 56.101 56.048 -0.520 0.000 1.141 319 H CB 1.977 31.248 29.762 -0.818 0.000 1.872 319 H HN 0.737 nan 8.280 nan 0.000 0.541 320 E N 1.927 121.782 120.200 -0.574 0.000 2.472 320 E HA -0.056 4.307 4.350 0.022 0.000 0.200 320 E C 0.611 177.182 176.600 -0.049 0.000 1.046 320 E CA 0.936 57.179 56.400 -0.261 0.000 0.871 320 E CB 0.021 29.543 29.700 -0.297 0.000 0.806 320 E HN 0.353 nan 8.360 nan 0.000 0.533 321 K N -0.743 119.750 120.400 0.155 0.000 2.501 321 K HA 0.353 4.686 4.320 0.022 0.000 0.204 321 K C -0.190 176.474 176.600 0.106 0.000 1.067 321 K CA -0.138 56.250 56.287 0.168 0.000 1.060 321 K CB 0.872 33.521 32.500 0.248 0.000 0.873 321 K HN 0.267 nan 8.250 nan 0.000 0.540 322 L N 1.217 122.482 121.223 0.070 0.000 2.334 322 L HA 0.381 4.734 4.340 0.022 0.000 0.272 322 L C 0.443 177.308 176.870 -0.009 0.000 1.020 322 L CA -1.051 53.805 54.840 0.027 0.000 0.812 322 L CB 2.083 44.149 42.059 0.011 0.000 1.264 322 L HN -0.270 nan 8.230 nan 0.000 0.439 323 V N 2.154 122.053 119.914 -0.024 0.000 2.788 323 V HA -0.086 4.047 4.120 0.022 0.000 0.307 323 V C 0.320 176.360 176.094 -0.091 0.000 1.069 323 V CA 0.456 62.712 62.300 -0.074 0.000 1.173 323 V CB 1.088 32.853 31.823 -0.097 0.000 0.925 323 V HN 0.749 nan 8.190 nan 0.000 0.492 324 Q N 3.813 123.537 119.800 -0.128 0.000 2.333 324 Q HA 0.425 4.778 4.340 0.022 0.000 0.268 324 Q C -0.906 174.974 176.000 -0.199 0.000 1.007 324 Q CA -0.985 54.756 55.803 -0.103 0.000 0.810 324 Q CB 1.711 30.424 28.738 -0.042 0.000 1.264 324 Q HN 0.686 nan 8.270 nan 0.000 0.452 325 L N 4.325 125.465 121.223 -0.138 0.000 2.453 325 L HA 0.016 4.369 4.340 0.022 0.000 0.272 325 L C -0.499 176.464 176.870 0.155 0.000 1.182 325 L CA 0.692 55.439 54.840 -0.155 0.000 0.858 325 L CB 0.321 42.164 42.059 -0.359 0.000 1.120 325 L HN 0.727 nan 8.230 nan 0.000 0.474 326 Y N 4.022 124.337 120.300 0.025 0.000 2.464 326 Y HA 0.616 5.179 4.550 0.021 0.000 0.288 326 Y C 0.909 176.858 175.900 0.081 0.000 1.133 326 Y CA 0.011 58.148 58.100 0.063 0.000 1.223 326 Y CB -0.211 38.142 38.460 -0.178 0.000 1.187 326 Y HN 0.697 nan 8.280 nan 0.000 0.539 327 A N -0.600 122.274 122.820 0.089 0.000 2.566 327 A HA 0.654 4.987 4.320 0.022 0.000 0.290 327 A C -1.631 175.948 177.584 -0.009 0.000 1.071 327 A CA -0.148 51.913 52.037 0.040 0.000 0.658 327 A CB 0.753 19.521 19.000 -0.386 0.000 1.285 327 A HN 0.137 nan 8.150 nan 0.000 0.427 328 V N -1.894 118.050 119.914 0.051 0.000 3.007 328 V HA 0.904 5.037 4.120 0.022 0.000 0.311 328 V C -0.925 175.202 176.094 0.055 0.000 1.120 328 V CA -0.843 61.478 62.300 0.035 0.000 0.980 328 V CB 1.567 33.404 31.823 0.022 0.000 1.033 328 V HN 1.075 nan 8.190 nan 0.000 0.429 329 V N 3.378 123.343 119.914 0.084 0.000 2.357 329 V HA 0.478 4.611 4.120 0.022 0.000 0.284 329 V C 1.065 177.218 176.094 0.100 0.000 1.018 329 V CA 0.589 62.946 62.300 0.095 0.000 0.841 329 V CB 1.055 32.956 31.823 0.129 0.000 0.991 329 V HN 1.206 nan 8.190 nan 0.000 0.437 330 S N 2.546 118.287 115.700 0.069 0.000 2.502 330 S HA 0.249 4.732 4.470 0.022 0.000 0.215 330 S C 0.381 174.997 174.600 0.026 0.000 1.009 330 S CA -0.369 57.861 58.200 0.049 0.000 0.908 330 S CB 0.105 63.333 63.200 0.047 0.000 0.801 330 S HN 0.741 nan 8.310 nan 0.000 0.505 331 E N 2.256 122.473 120.200 0.028 0.000 2.266 331 E HA 0.280 4.644 4.350 0.022 0.000 0.277 331 E C -0.512 176.088 176.600 -0.000 0.000 1.018 331 E CA -0.702 55.703 56.400 0.009 0.000 0.840 331 E CB 0.616 30.324 29.700 0.013 0.000 1.082 331 E HN 0.308 nan 8.360 nan 0.000 0.395 332 E N 3.251 123.433 120.200 -0.030 0.000 2.534 332 E HA -0.030 4.333 4.350 0.022 0.000 0.264 332 E C -1.912 174.678 176.600 -0.016 0.000 0.981 332 E CA -0.695 55.673 56.400 -0.054 0.000 0.948 332 E CB -0.246 29.418 29.700 -0.060 0.000 0.934 332 E HN 0.311 nan 8.360 nan 0.000 0.459 333 P HA 0.111 nan 4.420 nan 0.000 0.267 333 P C -0.072 177.179 177.300 -0.082 0.000 1.205 333 P CA 0.359 63.408 63.100 -0.085 0.000 0.765 333 P CB 0.439 32.113 31.700 -0.043 0.000 0.828 334 I N 3.503 123.904 120.570 -0.283 0.000 2.532 334 I HA 0.244 4.427 4.170 0.022 0.000 0.292 334 I C -0.046 175.843 176.117 -0.380 0.000 1.014 334 I CA -0.487 60.680 61.300 -0.220 0.000 1.340 334 I CB 0.443 38.281 38.000 -0.269 0.000 1.422 334 I HN 0.294 nan 8.210 nan 0.000 0.528 335 Y N 5.274 125.551 120.300 -0.039 0.000 2.457 335 Y HA 0.589 5.152 4.550 0.022 0.000 0.343 335 Y C -0.320 175.614 175.900 0.058 0.000 0.994 335 Y CA -0.644 57.460 58.100 0.007 0.000 1.031 335 Y CB 1.790 40.225 38.460 -0.040 0.000 1.246 335 Y HN 0.263 nan 8.280 nan 0.000 0.449 336 I N 3.626 124.327 120.570 0.218 0.000 2.465 336 I HA 0.560 4.744 4.170 0.022 0.000 0.291 336 I C -1.189 174.949 176.117 0.036 0.000 1.014 336 I CA -1.055 60.303 61.300 0.097 0.000 1.093 336 I CB 1.815 39.854 38.000 0.066 0.000 1.267 336 I HN 0.250 nan 8.210 nan 0.000 0.431 337 V N 4.807 124.694 119.914 -0.045 0.000 2.483 337 V HA 0.596 4.729 4.120 0.022 0.000 0.297 337 V C -0.016 175.992 176.094 -0.143 0.000 1.027 337 V CA -0.370 61.881 62.300 -0.082 0.000 0.855 337 V CB 1.922 33.642 31.823 -0.172 0.000 0.995 337 V HN 0.913 nan 8.190 nan 0.000 0.424 338 T N 0.521 114.964 114.554 -0.186 0.000 2.838 338 T HA 0.629 4.992 4.350 0.022 0.000 0.292 338 T C -0.535 173.868 174.700 -0.494 0.000 1.113 338 T CA -0.940 60.945 62.100 -0.359 0.000 1.008 338 T CB 1.938 70.654 68.868 -0.253 0.000 1.259 338 T HN 0.782 nan 8.240 nan 0.000 0.520 339 E N 0.708 120.476 120.200 -0.721 0.000 2.376 339 E HA 0.165 4.528 4.350 0.022 0.000 0.266 339 E C -1.006 175.545 176.600 -0.080 0.000 1.009 339 E CA -0.816 55.285 56.400 -0.500 0.000 0.902 339 E CB 0.225 29.690 29.700 -0.392 0.000 0.972 339 E HN 0.563 nan 8.360 nan 0.000 0.439 340 Y N 3.792 124.068 120.300 -0.041 0.000 2.511 340 Y HA 0.051 4.614 4.550 0.022 0.000 0.332 340 Y C -0.252 175.652 175.900 0.007 0.000 1.177 340 Y CA -0.194 57.911 58.100 0.009 0.000 1.422 340 Y CB 0.702 39.203 38.460 0.069 0.000 1.271 340 Y HN 0.528 nan 8.280 nan 0.000 0.550 341 M N 5.925 125.087 119.600 -0.730 0.000 2.018 341 M HA 0.144 4.637 4.480 0.022 0.000 0.311 341 M C 1.071 176.918 176.300 -0.755 0.000 0.928 341 M CA -0.400 54.590 55.300 -0.517 0.000 0.911 341 M CB 1.132 33.557 32.600 -0.292 0.000 1.447 341 M HN 0.815 nan 8.290 nan 0.000 0.407 342 S N 2.150 117.539 115.700 -0.517 0.000 2.400 342 S HA -0.208 4.275 4.470 0.022 0.000 0.234 342 S C 1.427 175.935 174.600 -0.153 0.000 1.049 342 S CA 1.530 59.572 58.200 -0.264 0.000 1.039 342 S CB -0.215 62.970 63.200 -0.025 0.000 0.856 342 S HN 0.550 nan 8.310 nan 0.000 0.465 343 K N 1.484 121.789 120.400 -0.158 0.000 2.426 343 K HA 0.383 4.716 4.320 0.022 0.000 0.193 343 K C 1.451 178.033 176.600 -0.031 0.000 1.028 343 K CA 0.503 56.750 56.287 -0.067 0.000 1.047 343 K CB -0.411 31.946 32.500 -0.238 0.000 0.821 343 K HN 0.528 nan 8.250 nan 0.000 0.513 344 G N 0.625 109.366 108.800 -0.097 0.000 2.564 344 G HA2 -0.374 3.599 3.960 0.022 0.000 0.273 344 G HA3 -0.374 3.599 3.960 0.022 0.000 0.273 344 G C 0.081 175.015 174.900 0.058 0.000 1.242 344 G CA -0.202 44.899 45.100 0.002 0.000 0.951 344 G HN 0.369 nan 8.290 nan 0.000 0.564 345 C N 0.199 119.573 119.300 0.123 0.000 2.611 345 C HA 0.323 4.796 4.460 0.022 0.000 0.416 345 C C 2.406 177.444 174.990 0.079 0.000 1.366 345 C CA 0.472 59.544 59.018 0.091 0.000 1.761 345 C CB -0.288 27.448 27.740 -0.007 0.000 2.619 345 C HN 1.021 nan 8.230 nan 0.000 0.606 346 L N 5.397 126.655 121.223 0.058 0.000 2.042 346 L HA -0.073 4.280 4.340 0.022 0.000 0.210 346 L C 1.987 178.942 176.870 0.142 0.000 1.076 346 L CA 1.892 56.789 54.840 0.095 0.000 0.749 346 L CB -0.967 41.132 42.059 0.065 0.000 0.893 346 L HN 0.837 nan 8.230 nan 0.000 0.432 347 L N -0.549 120.713 121.223 0.066 0.000 2.046 347 L HA -0.212 4.141 4.340 0.022 0.000 0.208 347 L C 2.041 178.952 176.870 0.068 0.000 1.077 347 L CA 1.938 56.811 54.840 0.056 0.000 0.747 347 L CB -0.917 41.138 42.059 -0.006 0.000 0.896 347 L HN 0.311 nan 8.230 nan 0.000 0.432 348 D N -1.407 119.035 120.400 0.070 0.000 2.183 348 D HA -0.186 4.467 4.640 0.022 0.000 0.203 348 D C 1.969 178.335 176.300 0.109 0.000 0.969 348 D CA 1.042 55.085 54.000 0.073 0.000 0.842 348 D CB -0.129 40.712 40.800 0.068 0.000 0.957 348 D HN 0.380 nan 8.370 nan 0.000 0.484 349 F N 1.017 120.972 119.950 0.009 0.000 2.113 349 F HA -0.145 4.396 4.527 0.022 0.000 0.297 349 F C 1.989 177.796 175.800 0.013 0.000 1.103 349 F CA 0.731 58.741 58.000 0.016 0.000 1.248 349 F CB -0.183 38.829 39.000 0.020 0.000 0.999 349 F HN -0.156 nan 8.300 nan 0.000 0.475 350 L N 1.280 122.577 121.223 0.123 0.000 2.042 350 L HA -0.235 4.118 4.340 0.022 0.000 0.210 350 L C 2.376 179.208 176.870 -0.062 0.000 1.076 350 L CA 2.185 57.035 54.840 0.018 0.000 0.749 350 L CB -1.163 40.945 42.059 0.082 0.000 0.893 350 L HN 0.328 nan 8.230 nan 0.000 0.432 351 K N -1.984 118.396 120.400 -0.033 0.000 2.393 351 K HA 0.199 4.532 4.320 0.022 0.000 0.193 351 K C 1.101 177.657 176.600 -0.075 0.000 1.026 351 K CA 0.561 56.820 56.287 -0.046 0.000 1.064 351 K CB 0.019 32.512 32.500 -0.012 0.000 0.833 351 K HN 0.222 nan 8.250 nan 0.000 0.521 352 G N 1.079 109.819 108.800 -0.101 0.000 2.574 352 G HA2 0.267 4.240 3.960 0.022 0.000 0.248 352 G HA3 0.267 4.240 3.960 0.022 0.000 0.248 352 G C 1.061 175.861 174.900 -0.166 0.000 1.422 352 G CA 0.255 45.291 45.100 -0.105 0.000 1.051 352 G HN 0.138 nan 8.290 nan 0.000 0.560 353 E N -0.837 119.286 120.200 -0.129 0.000 2.136 353 E HA -0.281 4.083 4.350 0.022 0.000 0.208 353 E C 2.298 178.789 176.600 -0.181 0.000 1.035 353 E CA 2.416 58.744 56.400 -0.120 0.000 0.838 353 E CB -0.617 29.060 29.700 -0.037 0.000 0.748 353 E HN 0.357 nan 8.360 nan 0.000 0.459 354 M N -0.366 119.055 119.600 -0.299 0.000 2.319 354 M HA 0.105 4.598 4.480 0.022 0.000 0.265 354 M C 2.640 178.707 176.300 -0.389 0.000 1.068 354 M CA 1.024 56.103 55.300 -0.368 0.000 1.118 354 M CB -1.382 30.736 32.600 -0.803 0.000 1.395 354 M HN 0.509 nan 8.290 nan 0.000 0.435 355 G N 2.869 111.422 108.800 -0.411 0.000 2.878 355 G HA2 -0.367 3.606 3.960 0.022 0.000 0.267 355 G HA3 -0.367 3.606 3.960 0.022 0.000 0.267 355 G C 1.397 176.143 174.900 -0.256 0.000 1.104 355 G CA 2.097 47.033 45.100 -0.273 0.000 0.746 355 G HN 0.578 nan 8.290 nan 0.000 0.696 356 K N 0.356 120.520 120.400 -0.394 0.000 2.486 356 K HA 0.048 4.382 4.320 0.022 0.000 0.194 356 K C 1.789 178.155 176.600 -0.389 0.000 1.033 356 K CA 1.160 57.193 56.287 -0.422 0.000 1.004 356 K CB -0.249 31.938 32.500 -0.522 0.000 0.798 356 K HN 0.614 nan 8.250 nan 0.000 0.495 357 Y N 1.148 121.420 120.300 -0.047 0.000 2.509 357 Y HA 0.249 4.811 4.550 0.022 0.000 0.270 357 Y C 0.901 176.803 175.900 0.003 0.000 1.103 357 Y CA -0.831 57.258 58.100 -0.019 0.000 1.278 357 Y CB 0.334 38.783 38.460 -0.019 0.000 1.087 357 Y HN -0.207 nan 8.280 nan 0.000 0.542 358 L N 2.654 123.943 121.223 0.110 0.000 2.540 358 L HA 0.013 4.366 4.340 0.022 0.000 0.276 358 L C 0.307 177.232 176.870 0.092 0.000 1.212 358 L CA 0.431 55.333 54.840 0.102 0.000 0.893 358 L CB 0.113 42.222 42.059 0.083 0.000 1.138 358 L HN 0.185 nan 8.230 nan 0.000 0.491 359 R N 1.910 122.472 120.500 0.104 0.000 3.029 359 R HA 0.332 4.686 4.340 0.022 0.000 0.239 359 R C 0.898 177.263 176.300 0.108 0.000 1.351 359 R CA -0.970 55.200 56.100 0.116 0.000 1.052 359 R CB 0.596 30.983 30.300 0.144 0.000 1.354 359 R HN 0.507 nan 8.270 nan 0.000 0.499 360 L N 1.804 123.112 121.223 0.141 0.000 2.042 360 L HA -0.105 4.248 4.340 0.022 0.000 0.210 360 L C -0.794 176.136 176.870 0.099 0.000 1.076 360 L CA 2.188 57.087 54.840 0.099 0.000 0.749 360 L CB -1.254 40.846 42.059 0.068 0.000 0.893 360 L HN 0.328 nan 8.230 nan 0.000 0.432 361 P HA -0.171 nan 4.420 nan 0.000 0.220 361 P C 1.124 178.417 177.300 -0.011 0.000 1.144 361 P CA 1.253 64.223 63.100 -0.217 0.000 0.800 361 P CB 0.173 31.704 31.700 -0.283 0.000 0.772 362 Q N -1.607 118.221 119.800 0.047 0.000 2.324 362 Q HA 0.133 4.486 4.340 0.022 0.000 0.207 362 Q C 2.067 178.119 176.000 0.086 0.000 0.928 362 Q CA 0.719 56.565 55.803 0.072 0.000 0.890 362 Q CB -0.949 27.847 28.738 0.098 0.000 1.001 362 Q HN 0.189 nan 8.270 nan 0.000 0.517 363 L N -0.497 120.775 121.223 0.081 0.000 2.083 363 L HA -0.147 4.206 4.340 0.022 0.000 0.209 363 L C 2.030 178.920 176.870 0.033 0.000 1.083 363 L CA 0.784 55.659 54.840 0.058 0.000 0.752 363 L CB -0.577 41.505 42.059 0.038 0.000 0.899 363 L HN 0.066 nan 8.230 nan 0.000 0.433 364 V N 0.154 120.096 119.914 0.047 0.000 2.358 364 V HA -0.300 3.833 4.120 0.022 0.000 0.246 364 V C 2.222 178.359 176.094 0.073 0.000 1.047 364 V CA 2.110 64.417 62.300 0.010 0.000 1.035 364 V CB -0.453 31.354 31.823 -0.027 0.000 0.658 364 V HN 0.504 nan 8.190 nan 0.000 0.452 365 D N -0.278 120.189 120.400 0.111 0.000 2.123 365 D HA -0.246 4.407 4.640 0.022 0.000 0.196 365 D C 2.131 178.481 176.300 0.083 0.000 0.992 365 D CA 1.852 55.910 54.000 0.097 0.000 0.833 365 D CB -0.129 40.722 40.800 0.086 0.000 0.954 365 D HN 0.389 nan 8.370 nan 0.000 0.455 366 M N 0.019 119.663 119.600 0.074 0.000 2.117 366 M HA -0.094 4.399 4.480 0.022 0.000 0.262 366 M C 2.368 178.725 176.300 0.095 0.000 1.065 366 M CA 1.636 56.977 55.300 0.069 0.000 1.114 366 M CB -0.244 32.392 32.600 0.061 0.000 1.361 366 M HN 0.140 nan 8.290 nan 0.000 0.408 367 A N 0.453 123.329 122.820 0.092 0.000 1.877 367 A HA -0.071 4.262 4.320 0.022 0.000 0.216 367 A C 2.412 180.156 177.584 0.266 0.000 1.186 367 A CA 1.948 54.080 52.037 0.158 0.000 0.620 367 A CB -1.161 17.862 19.000 0.038 0.000 0.822 367 A HN 0.484 nan 8.150 nan 0.000 0.443 368 A N -0.506 122.417 122.820 0.172 0.000 1.884 368 A HA -0.332 4.001 4.320 0.022 0.000 0.219 368 A C 2.140 179.808 177.584 0.140 0.000 1.197 368 A CA 2.123 54.253 52.037 0.154 0.000 0.637 368 A CB -0.808 18.260 19.000 0.113 0.000 0.827 368 A HN 0.684 nan 8.150 nan 0.000 0.450 369 Q N -0.673 119.198 119.800 0.119 0.000 2.084 369 Q HA -0.094 4.259 4.340 0.022 0.000 0.202 369 Q C 2.145 178.205 176.000 0.100 0.000 0.978 369 Q CA 1.521 57.383 55.803 0.099 0.000 0.844 369 Q CB -0.340 28.443 28.738 0.075 0.000 0.898 369 Q HN 0.778 nan 8.270 nan 0.000 0.426 370 I N 0.794 121.449 120.570 0.142 0.000 2.113 370 I HA -0.294 3.889 4.170 0.022 0.000 0.238 370 I C 2.529 178.672 176.117 0.042 0.000 1.070 370 I CA 0.974 62.359 61.300 0.142 0.000 1.332 370 I CB -0.797 37.363 38.000 0.266 0.000 1.044 370 I HN 0.170 nan 8.210 nan 0.000 0.402 371 A N 0.424 123.290 122.820 0.077 0.000 1.954 371 A HA -0.352 3.981 4.320 0.022 0.000 0.222 371 A C 2.521 180.039 177.584 -0.110 0.000 1.199 371 A CA 2.828 54.776 52.037 -0.149 0.000 0.657 371 A CB -1.031 17.964 19.000 -0.009 0.000 0.823 371 A HN 0.492 nan 8.150 nan 0.000 0.463 372 S N -1.107 114.586 115.700 -0.011 0.000 2.355 372 S HA 0.032 4.515 4.470 0.022 0.000 0.222 372 S C 2.086 176.619 174.600 -0.111 0.000 1.031 372 S CA 1.625 59.826 58.200 0.002 0.000 0.993 372 S CB -0.810 62.444 63.200 0.090 0.000 0.859 372 S HN 0.771 nan 8.310 nan 0.000 0.453 373 G N 1.892 110.633 108.800 -0.097 0.000 2.446 373 G HA2 -0.199 3.774 3.960 0.022 0.000 0.217 373 G HA3 -0.199 3.774 3.960 0.022 0.000 0.217 373 G C 1.481 176.238 174.900 -0.238 0.000 1.168 373 G CA 1.204 46.205 45.100 -0.164 0.000 0.771 373 G HN 0.433 nan 8.290 nan 0.000 0.551 374 M N 1.196 120.569 119.600 -0.379 0.000 2.213 374 M HA 0.063 4.556 4.480 0.022 0.000 0.263 374 M C 2.987 178.964 176.300 -0.538 0.000 1.062 374 M CA 1.013 55.871 55.300 -0.736 0.000 1.105 374 M CB -1.305 30.264 32.600 -1.717 0.000 1.385 374 M HN 0.330 nan 8.290 nan 0.000 0.417 375 A N -0.741 121.917 122.820 -0.270 0.000 1.940 375 A HA -0.237 4.096 4.320 0.022 0.000 0.219 375 A C 2.162 179.717 177.584 -0.050 0.000 1.176 375 A CA 1.621 53.631 52.037 -0.044 0.000 0.631 375 A CB -1.165 17.854 19.000 0.032 0.000 0.814 375 A HN 0.539 nan 8.150 nan 0.000 0.446 376 Y N 0.750 120.874 120.300 -0.292 0.000 2.145 376 Y HA -0.200 4.362 4.550 0.020 0.000 0.286 376 Y C 2.269 178.097 175.900 -0.119 0.000 1.145 376 Y CA 2.039 59.983 58.100 -0.260 0.000 1.148 376 Y CB -0.495 37.628 38.460 -0.561 0.000 0.981 376 Y HN 0.053 nan 8.280 nan 0.000 0.507 377 V N 0.901 120.738 119.914 -0.128 0.000 2.317 377 V HA -0.380 3.753 4.120 0.022 0.000 0.251 377 V C 2.354 178.415 176.094 -0.054 0.000 1.065 377 V CA 2.373 64.621 62.300 -0.087 0.000 1.049 377 V CB -0.822 31.023 31.823 0.036 0.000 0.651 377 V HN 0.501 nan 8.190 nan 0.000 0.450 378 E N -0.009 120.175 120.200 -0.026 0.000 2.023 378 E HA -0.235 4.128 4.350 0.022 0.000 0.196 378 E C 2.494 179.091 176.600 -0.006 0.000 1.003 378 E CA 1.431 57.865 56.400 0.055 0.000 0.809 378 E CB -0.110 29.673 29.700 0.139 0.000 0.755 378 E HN 0.527 nan 8.360 nan 0.000 0.449 379 R N -0.409 120.058 120.500 -0.056 0.000 2.159 379 R HA -0.112 4.241 4.340 0.022 0.000 0.237 379 R C 1.894 178.116 176.300 -0.130 0.000 1.131 379 R CA 1.140 57.195 56.100 -0.076 0.000 0.982 379 R CB -0.123 30.141 30.300 -0.059 0.000 0.868 379 R HN 0.299 nan 8.270 nan 0.000 0.453 380 M N -0.018 119.445 119.600 -0.229 0.000 2.495 380 M HA 0.069 4.562 4.480 0.022 0.000 0.237 380 M C -0.154 176.115 176.300 -0.050 0.000 1.131 380 M CA 0.450 55.622 55.300 -0.213 0.000 1.032 380 M CB -0.743 31.608 32.600 -0.415 0.000 1.513 380 M HN 0.159 nan 8.290 nan 0.000 0.488 381 N N -0.738 117.957 118.700 -0.008 0.000 2.725 381 N HA -0.247 4.507 4.740 0.022 0.000 0.249 381 N C -0.448 175.117 175.510 0.091 0.000 1.103 381 N CA 0.381 53.453 53.050 0.038 0.000 0.707 381 N CB -1.372 37.130 38.487 0.025 0.000 1.043 381 N HN 0.353 nan 8.380 nan 0.000 0.553 382 Y N 0.077 120.343 120.300 -0.056 0.000 2.418 382 Y HA 0.683 5.246 4.550 0.020 0.000 0.327 382 Y C 0.274 176.181 175.900 0.010 0.000 1.309 382 Y CA -0.517 57.561 58.100 -0.037 0.000 1.423 382 Y CB 1.117 39.539 38.460 -0.065 0.000 1.423 382 Y HN -0.160 nan 8.280 nan 0.000 0.532 383 V N 3.035 122.642 119.914 -0.512 0.000 2.777 383 V HA 0.135 4.268 4.120 0.022 0.000 0.306 383 V C 0.233 176.181 176.094 -0.243 0.000 1.112 383 V CA -0.787 61.378 62.300 -0.225 0.000 0.917 383 V CB 1.463 33.172 31.823 -0.191 0.000 1.018 383 V HN 0.944 nan 8.190 nan 0.000 0.426 384 H N 3.864 122.927 119.070 -0.013 0.000 2.273 384 H HA 0.180 4.749 4.556 0.021 0.000 0.311 384 H C 1.490 176.836 175.328 0.031 0.000 1.057 384 H CA 2.194 58.274 56.048 0.053 0.000 1.360 384 H CB 0.503 30.331 29.762 0.110 0.000 1.414 384 H HN 0.730 nan 8.280 nan 0.000 0.516 385 R N -1.370 119.336 120.500 0.344 0.000 2.541 385 R HA -0.129 4.224 4.340 0.022 0.000 0.394 385 R C -0.556 175.957 176.300 0.355 0.000 0.315 385 R CA 1.067 57.343 56.100 0.293 0.000 1.416 385 R CB -1.244 29.019 30.300 -0.063 0.000 1.875 385 R HN 0.331 nan 8.270 nan 0.000 0.241 386 D N 0.692 121.358 120.400 0.444 0.000 2.997 386 D HA 0.162 4.815 4.640 0.022 0.000 0.362 386 D C -1.226 175.203 176.300 0.215 0.000 1.298 386 D CA -0.403 53.779 54.000 0.303 0.000 0.756 386 D CB 0.466 41.374 40.800 0.179 0.000 1.216 386 D HN 0.022 nan 8.370 nan 0.000 0.496 387 L N 2.732 124.004 121.223 0.082 0.000 2.477 387 L HA 0.370 4.723 4.340 0.022 0.000 0.272 387 L C 0.091 176.984 176.870 0.039 0.000 1.157 387 L CA 0.940 55.702 54.840 -0.130 0.000 0.889 387 L CB -0.378 41.695 42.059 0.024 0.000 1.158 387 L HN 0.390 nan 8.230 nan 0.000 0.473 388 R N 3.249 123.721 120.500 -0.046 0.000 2.829 388 R HA 0.573 4.926 4.340 0.022 0.000 0.283 388 R C 0.086 176.355 176.300 -0.051 0.000 1.013 388 R CA -0.335 55.744 56.100 -0.035 0.000 0.848 388 R CB 0.031 30.010 30.300 -0.535 0.000 1.291 388 R HN 0.277 nan 8.270 nan 0.000 0.496 389 A N 0.811 123.656 122.820 0.042 0.000 1.978 389 A HA -0.073 4.260 4.320 0.022 0.000 0.220 389 A C 2.139 179.684 177.584 -0.065 0.000 1.170 389 A CA 2.121 54.176 52.037 0.029 0.000 0.636 389 A CB -0.993 18.060 19.000 0.090 0.000 0.810 389 A HN 0.850 nan 8.150 nan 0.000 0.448 390 A N -0.434 122.277 122.820 -0.182 0.000 2.070 390 A HA -0.115 4.218 4.320 0.022 0.000 0.220 390 A C 1.440 178.769 177.584 -0.426 0.000 1.159 390 A CA 1.396 53.233 52.037 -0.332 0.000 0.656 390 A CB -0.344 18.414 19.000 -0.403 0.000 0.800 390 A HN 0.474 nan 8.150 nan 0.000 0.453 391 N N 0.184 118.784 118.700 -0.167 0.000 2.380 391 N HA 0.220 4.973 4.740 0.022 0.000 0.255 391 N C -0.904 174.711 175.510 0.176 0.000 1.158 391 N CA 0.138 53.242 53.050 0.090 0.000 0.878 391 N CB 0.498 39.059 38.487 0.123 0.000 1.138 391 N HN 0.216 nan 8.380 nan 0.000 0.509 392 I N 1.336 121.982 120.570 0.127 0.000 2.436 392 I HA 0.346 4.529 4.170 0.022 0.000 0.289 392 I C 0.271 176.468 176.117 0.133 0.000 1.010 392 I CA -0.786 60.581 61.300 0.112 0.000 1.098 392 I CB 1.652 39.687 38.000 0.058 0.000 1.266 392 I HN -0.207 nan 8.210 nan 0.000 0.434 393 L N 5.843 127.127 121.223 0.102 0.000 2.371 393 L HA 0.449 4.802 4.340 0.022 0.000 0.272 393 L C -0.105 176.734 176.870 -0.052 0.000 1.124 393 L CA -0.584 54.278 54.840 0.037 0.000 0.816 393 L CB 1.317 43.366 42.059 -0.015 0.000 1.129 393 L HN 0.264 nan 8.230 nan 0.000 0.448 394 V N 1.888 121.729 119.914 -0.122 0.000 2.532 394 V HA 0.766 4.900 4.120 0.022 0.000 0.295 394 V C 0.552 176.506 176.094 -0.233 0.000 1.041 394 V CA -0.404 61.753 62.300 -0.238 0.000 0.926 394 V CB 1.320 32.850 31.823 -0.489 0.000 0.992 394 V HN 0.907 nan 8.190 nan 0.000 0.457 395 G N 1.619 110.298 108.800 -0.201 0.000 3.211 395 G HA2 0.540 4.513 3.960 0.022 0.000 0.262 395 G HA3 0.540 4.513 3.960 0.022 0.000 0.262 395 G C -0.635 174.191 174.900 -0.124 0.000 1.352 395 G CA -0.640 44.368 45.100 -0.153 0.000 1.004 395 G HN 0.541 nan 8.290 nan 0.000 0.559 396 E N 0.400 120.562 120.200 -0.063 0.000 2.437 396 E HA -0.051 4.312 4.350 0.022 0.000 0.263 396 E C 0.468 177.050 176.600 -0.029 0.000 1.030 396 E CA 0.455 56.839 56.400 -0.027 0.000 0.934 396 E CB 0.387 30.090 29.700 0.005 0.000 0.943 396 E HN 0.709 nan 8.360 nan 0.000 0.444 397 N N 1.523 120.217 118.700 -0.009 0.000 2.758 397 N HA -0.246 4.507 4.740 0.022 0.000 0.248 397 N C -0.497 175.007 175.510 -0.010 0.000 1.076 397 N CA 0.235 53.287 53.050 0.003 0.000 0.696 397 N CB -1.014 37.477 38.487 0.007 0.000 0.979 397 N HN 0.564 nan 8.380 nan 0.000 0.550 398 L N -1.921 119.279 121.223 -0.039 0.000 3.851 398 L HA -0.262 4.092 4.340 0.022 0.000 0.438 398 L C -0.079 176.751 176.870 -0.066 0.000 1.171 398 L CA 0.415 55.211 54.840 -0.074 0.000 0.895 398 L CB -1.506 40.559 42.059 0.009 0.000 1.800 398 L HN 0.131 nan 8.230 nan 0.000 0.960 399 V N -0.249 119.622 119.914 -0.072 0.000 2.508 399 V HA 0.048 4.182 4.120 0.022 0.000 0.281 399 V C 0.708 176.764 176.094 -0.065 0.000 1.041 399 V CA 0.051 62.322 62.300 -0.048 0.000 1.016 399 V CB 1.261 33.063 31.823 -0.035 0.000 0.984 399 V HN 0.430 nan 8.190 nan 0.000 0.478 400 C N 6.160 125.443 119.300 -0.029 0.000 2.316 400 C HA 0.514 4.987 4.460 0.022 0.000 0.324 400 C C 0.214 175.209 174.990 0.008 0.000 1.226 400 C CA -1.349 57.657 59.018 -0.021 0.000 1.450 400 C CB 0.276 28.017 27.740 0.002 0.000 2.123 400 C HN 0.847 nan 8.230 nan 0.000 0.454 401 K N 1.795 122.195 120.400 0.001 0.000 2.138 401 K HA 0.625 4.958 4.320 0.022 0.000 0.263 401 K C -0.403 176.216 176.600 0.031 0.000 0.965 401 K CA -0.354 55.943 56.287 0.016 0.000 0.868 401 K CB 1.332 33.828 32.500 -0.007 0.000 1.083 401 K HN 0.463 nan 8.250 nan 0.000 0.443 402 V N 2.637 122.577 119.914 0.043 0.000 2.715 402 V HA 0.451 4.584 4.120 0.022 0.000 0.299 402 V C 0.132 176.287 176.094 0.101 0.000 1.054 402 V CA 0.186 62.526 62.300 0.066 0.000 1.077 402 V CB 0.914 32.772 31.823 0.058 0.000 0.972 402 V HN 0.954 nan 8.190 nan 0.000 0.484 403 A N 3.713 126.635 122.820 0.170 0.000 2.588 403 A HA 0.791 5.124 4.320 0.022 0.000 0.290 403 A C -1.440 176.309 177.584 0.274 0.000 1.136 403 A CA -0.514 51.606 52.037 0.139 0.000 0.681 403 A CB 2.069 21.115 19.000 0.077 0.000 1.282 403 A HN 0.659 nan 8.150 nan 0.000 0.421 404 D N -0.549 119.943 120.400 0.152 0.000 2.763 404 D HA 0.412 5.066 4.640 0.022 0.000 0.235 404 D C -0.761 175.632 176.300 0.156 0.000 1.334 404 D CA -0.316 53.816 54.000 0.219 0.000 0.950 404 D CB 0.830 41.666 40.800 0.059 0.000 1.433 404 D HN 0.309 nan 8.370 nan 0.000 0.580 405 F N 1.846 121.796 119.950 0.000 0.000 2.811 405 F HA 0.174 4.713 4.527 0.021 0.000 0.301 405 F C 2.238 178.025 175.800 -0.021 0.000 1.151 405 F CA 0.430 58.421 58.000 -0.015 0.000 1.412 405 F CB 0.488 39.480 39.000 -0.013 0.000 1.113 405 F HN 0.670 nan 8.300 nan 0.000 0.579 406 G N 0.782 109.662 108.800 0.133 0.000 2.507 406 G HA2 -0.377 3.596 3.960 0.022 0.000 0.240 406 G HA3 -0.377 3.596 3.960 0.022 0.000 0.240 406 G C 0.831 175.774 174.900 0.072 0.000 1.119 406 G CA 0.380 45.522 45.100 0.070 0.000 0.664 406 G HN 1.174 nan 8.290 nan 0.000 0.516 425 P HA 0.246 nan 4.420 nan 0.000 0.237 425 P C 1.168 178.644 177.300 0.293 0.000 1.723 425 P CA 0.327 63.536 63.100 0.183 0.000 0.882 425 P CB 0.286 32.044 31.700 0.096 0.000 1.810 426 I N 1.100 121.798 120.570 0.213 0.000 2.226 426 I HA -0.197 3.986 4.170 0.022 0.000 0.245 426 I C 1.915 178.119 176.117 0.145 0.000 1.100 426 I CA 1.616 62.991 61.300 0.124 0.000 1.374 426 I CB -0.254 37.769 38.000 0.039 0.000 1.057 426 I HN -0.099 nan 8.210 nan 0.000 0.413 427 K N -0.772 119.761 120.400 0.220 0.000 2.442 427 K HA -0.174 4.159 4.320 0.022 0.000 0.198 427 K C 1.330 178.036 176.600 0.176 0.000 1.044 427 K CA 1.009 57.377 56.287 0.134 0.000 0.948 427 K CB -0.178 32.345 32.500 0.038 0.000 0.762 427 K HN 0.503 nan 8.250 nan 0.000 0.472 428 W N 0.794 122.221 121.300 0.211 0.000 3.008 428 W HA 0.125 4.798 4.660 0.021 0.000 0.355 428 W C -0.119 176.573 176.519 0.289 0.000 1.095 428 W CA -0.126 57.384 57.345 0.276 0.000 1.738 428 W CB 0.816 30.398 29.460 0.204 0.000 1.091 428 W HN -0.233 nan 8.180 nan 0.000 0.574 429 T N 1.433 116.174 114.554 0.312 0.000 2.767 429 T HA 0.510 4.873 4.350 0.022 0.000 0.284 429 T C 0.291 174.737 174.700 -0.423 0.000 0.973 429 T CA -0.291 61.828 62.100 0.032 0.000 0.996 429 T CB 1.966 70.840 68.868 0.010 0.000 0.927 429 T HN -0.020 nan 8.240 nan 0.000 0.456 430 A N 5.849 128.261 122.820 -0.680 0.000 2.540 430 A HA 0.308 4.641 4.320 0.022 0.000 0.239 430 A C -0.754 176.288 177.584 -0.903 0.000 1.061 430 A CA -0.981 50.288 52.037 -1.281 0.000 0.758 430 A CB -0.012 18.574 19.000 -0.690 0.000 0.991 430 A HN 0.561 nan 8.150 nan 0.000 0.502 431 P HA -0.195 nan 4.420 nan 0.000 0.215 431 P C 0.675 177.689 177.300 -0.477 0.000 1.153 431 P CA 1.670 64.414 63.100 -0.593 0.000 0.853 431 P CB 0.034 31.442 31.700 -0.487 0.000 0.788 432 E N 0.736 120.709 120.200 -0.377 0.000 2.219 432 E HA -0.145 4.218 4.350 0.022 0.000 0.198 432 E C 2.146 178.563 176.600 -0.304 0.000 0.998 432 E CA 1.699 57.971 56.400 -0.212 0.000 0.818 432 E CB -1.433 28.218 29.700 -0.081 0.000 0.741 432 E HN 0.310 nan 8.360 nan 0.000 0.477 433 A N 1.094 123.615 122.820 -0.498 0.000 1.878 433 A HA 0.275 4.609 4.320 0.022 0.000 0.213 433 A C 2.380 179.605 177.584 -0.598 0.000 1.192 433 A CA 1.206 52.767 52.037 -0.793 0.000 0.619 433 A CB -0.757 17.405 19.000 -1.397 0.000 0.837 433 A HN 0.297 nan 8.150 nan 0.000 0.446 434 A N -0.619 121.918 122.820 -0.472 0.000 2.015 434 A HA 0.082 4.415 4.320 0.022 0.000 0.219 434 A C 2.099 179.510 177.584 -0.288 0.000 1.163 434 A CA 1.306 53.173 52.037 -0.282 0.000 0.646 434 A CB -0.377 18.470 19.000 -0.255 0.000 0.806 434 A HN 0.457 nan 8.150 nan 0.000 0.448 435 L N -2.817 118.132 121.223 -0.458 0.000 2.189 435 L HA 0.037 4.390 4.340 0.022 0.000 0.199 435 L C 1.425 177.933 176.870 -0.604 0.000 1.074 435 L CA 0.965 55.387 54.840 -0.695 0.000 0.783 435 L CB -0.149 41.181 42.059 -1.215 0.000 0.955 435 L HN 0.495 nan 8.230 nan 0.000 0.460 436 Y N -0.599 119.651 120.300 -0.082 0.000 2.584 436 Y HA 0.382 4.945 4.550 0.021 0.000 0.254 436 Y C 1.525 177.422 175.900 -0.005 0.000 1.177 436 Y CA -0.173 57.901 58.100 -0.043 0.000 1.216 436 Y CB 0.003 38.432 38.460 -0.051 0.000 1.172 436 Y HN 0.257 nan 8.280 nan 0.000 0.529 437 G N 1.194 110.054 108.800 0.100 0.000 2.175 437 G HA2 -0.423 3.550 3.960 0.022 0.000 0.265 437 G HA3 -0.423 3.550 3.960 0.022 0.000 0.265 437 G C 0.773 175.823 174.900 0.250 0.000 0.979 437 G CA 0.352 45.595 45.100 0.238 0.000 0.663 437 G HN 0.341 nan 8.290 nan 0.000 0.533 438 R N 0.316 120.862 120.500 0.076 0.000 3.641 438 R HA 0.461 4.814 4.340 0.022 0.000 0.189 438 R C -0.461 175.823 176.300 -0.026 0.000 1.706 438 R CA -0.419 55.712 56.100 0.053 0.000 1.311 438 R CB -1.140 29.183 30.300 0.039 0.000 1.330 438 R HN 0.114 nan 8.270 nan 0.000 0.727 439 F N 1.958 121.908 119.950 -0.001 0.000 2.421 439 F HA 0.265 4.804 4.527 0.021 0.000 0.358 439 F C 0.969 176.771 175.800 0.002 0.000 1.115 439 F CA 0.218 58.217 58.000 -0.001 0.000 1.160 439 F CB 1.179 40.171 39.000 -0.012 0.000 1.123 439 F HN 0.371 nan 8.300 nan 0.000 0.508 440 T N 0.071 114.719 114.554 0.156 0.000 2.864 440 T HA 0.341 4.704 4.350 0.022 0.000 0.289 440 T C 0.757 175.544 174.700 0.146 0.000 1.082 440 T CA -0.731 61.441 62.100 0.120 0.000 1.009 440 T CB 1.154 70.067 68.868 0.075 0.000 1.234 440 T HN 0.356 nan 8.240 nan 0.000 0.526 441 I N 0.824 121.475 120.570 0.134 0.000 2.399 441 I HA -0.107 4.076 4.170 0.022 0.000 0.254 441 I C 1.859 178.092 176.117 0.193 0.000 1.146 441 I CA 1.580 63.001 61.300 0.201 0.000 1.412 441 I CB -0.294 37.819 38.000 0.190 0.000 1.076 441 I HN 0.499 nan 8.210 nan 0.000 0.432 442 K N 0.153 120.619 120.400 0.110 0.000 2.365 442 K HA 0.043 4.376 4.320 0.022 0.000 0.199 442 K C 2.175 178.856 176.600 0.135 0.000 1.045 442 K CA 1.268 57.600 56.287 0.076 0.000 0.962 442 K CB -0.604 31.923 32.500 0.045 0.000 0.759 442 K HN 0.569 nan 8.250 nan 0.000 0.469 443 S N 0.368 116.151 115.700 0.138 0.000 2.458 443 S HA -0.008 4.476 4.470 0.022 0.000 0.223 443 S C 1.405 176.169 174.600 0.274 0.000 1.019 443 S CA 0.233 58.511 58.200 0.130 0.000 0.937 443 S CB 0.061 63.231 63.200 -0.050 0.000 0.788 443 S HN 0.057 nan 8.310 nan 0.000 0.511 444 D N 2.260 122.849 120.400 0.314 0.000 2.104 444 D HA -0.060 4.593 4.640 0.022 0.000 0.194 444 D C 2.143 178.744 176.300 0.502 0.000 0.994 444 D CA 1.105 55.362 54.000 0.427 0.000 0.830 444 D CB -0.618 40.452 40.800 0.451 0.000 0.959 444 D HN 0.261 nan 8.370 nan 0.000 0.452 445 V N 1.242 121.339 119.914 0.305 0.000 2.282 445 V HA -0.239 3.894 4.120 0.022 0.000 0.249 445 V C 2.200 178.467 176.094 0.288 0.000 1.057 445 V CA 1.654 63.974 62.300 0.032 0.000 1.032 445 V CB -0.528 31.115 31.823 -0.300 0.000 0.645 445 V HN 0.415 nan 8.190 nan 0.000 0.447 446 W N 1.117 122.521 121.300 0.174 0.000 2.363 446 W HA -0.185 4.488 4.660 0.021 0.000 0.296 446 W C 2.428 179.179 176.519 0.386 0.000 1.212 446 W CA 2.012 59.528 57.345 0.286 0.000 1.260 446 W CB -0.586 29.006 29.460 0.221 0.000 1.131 446 W HN 0.369 nan 8.180 nan 0.000 0.530 447 S N 0.703 116.841 115.700 0.729 0.000 2.402 447 S HA -0.196 4.287 4.470 0.022 0.000 0.229 447 S C 1.534 176.452 174.600 0.530 0.000 1.021 447 S CA 1.302 59.893 58.200 0.651 0.000 0.974 447 S CB -0.990 62.547 63.200 0.561 0.000 0.800 447 S HN 0.289 nan 8.310 nan 0.000 0.484 448 F N 2.878 123.028 119.950 0.332 0.000 2.134 448 F HA -0.001 4.541 4.527 0.025 0.000 0.299 448 F C 2.294 178.175 175.800 0.134 0.000 1.097 448 F CA 1.084 59.235 58.000 0.251 0.000 1.264 448 F CB -1.009 38.167 39.000 0.293 0.000 1.001 448 F HN 0.222 nan 8.300 nan 0.000 0.479 449 G N 1.049 109.938 108.800 0.149 0.000 2.440 449 G HA2 -0.247 3.726 3.960 0.022 0.000 0.218 449 G HA3 -0.247 3.726 3.960 0.022 0.000 0.218 449 G C 1.674 176.647 174.900 0.122 0.000 1.154 449 G CA 1.155 46.158 45.100 -0.161 0.000 0.767 449 G HN 0.356 nan 8.290 nan 0.000 0.552 450 I N 0.633 121.416 120.570 0.354 0.000 2.252 450 I HA -0.045 4.138 4.170 0.022 0.000 0.245 450 I C 2.689 178.846 176.117 0.068 0.000 1.102 450 I CA 0.635 62.031 61.300 0.159 0.000 1.385 450 I CB -1.140 36.872 38.000 0.021 0.000 1.064 450 I HN 0.172 nan 8.210 nan 0.000 0.414 451 L N 0.549 121.858 121.223 0.144 0.000 2.081 451 L HA -0.236 4.117 4.340 0.022 0.000 0.212 451 L C 2.605 179.413 176.870 -0.104 0.000 1.080 451 L CA 1.340 56.233 54.840 0.088 0.000 0.754 451 L CB -0.109 41.990 42.059 0.067 0.000 0.893 451 L HN 0.177 nan 8.230 nan 0.000 0.433 452 L N -0.671 120.391 121.223 -0.268 0.000 2.046 452 L HA -0.235 4.118 4.340 0.022 0.000 0.208 452 L C 2.752 179.542 176.870 -0.133 0.000 1.077 452 L CA 1.950 56.619 54.840 -0.285 0.000 0.747 452 L CB -1.013 40.817 42.059 -0.382 0.000 0.896 452 L HN 0.483 nan 8.230 nan 0.000 0.432 453 T N -2.868 111.645 114.554 -0.069 0.000 2.867 453 T HA -0.189 4.174 4.350 0.022 0.000 0.268 453 T C 1.588 176.267 174.700 -0.036 0.000 1.057 453 T CA 1.299 63.377 62.100 -0.037 0.000 1.136 453 T CB -0.228 68.634 68.868 -0.010 0.000 0.874 453 T HN 0.364 nan 8.240 nan 0.000 0.466 454 E N 0.663 120.858 120.200 -0.009 0.000 2.153 454 E HA 0.009 4.373 4.350 0.022 0.000 0.194 454 E C 2.154 178.770 176.600 0.027 0.000 0.988 454 E CA 1.003 57.426 56.400 0.039 0.000 0.811 454 E CB -0.276 29.507 29.700 0.138 0.000 0.746 454 E HN 0.497 nan 8.360 nan 0.000 0.466 455 L N 0.371 121.593 121.223 -0.002 0.000 2.217 455 L HA -0.096 4.257 4.340 0.022 0.000 0.211 455 L C 2.337 179.204 176.870 -0.006 0.000 1.107 455 L CA 1.372 56.211 54.840 -0.003 0.000 0.783 455 L CB -0.183 41.852 42.059 -0.039 0.000 0.919 455 L HN 0.283 nan 8.230 nan 0.000 0.442 456 T N -6.372 108.169 114.554 -0.022 0.000 3.069 456 T HA 0.021 4.384 4.350 0.022 0.000 0.252 456 T C 1.222 175.916 174.700 -0.009 0.000 1.053 456 T CA 0.555 62.646 62.100 -0.016 0.000 0.964 456 T CB -0.054 68.796 68.868 -0.030 0.000 1.005 456 T HN 0.282 nan 8.240 nan 0.000 0.532 457 T N -0.453 114.094 114.554 -0.011 0.000 3.132 457 T HA 0.296 4.659 4.350 0.022 0.000 0.274 457 T C 0.132 174.827 174.700 -0.008 0.000 1.011 457 T CA -0.706 61.386 62.100 -0.014 0.000 0.899 457 T CB -0.207 68.646 68.868 -0.025 0.000 1.089 457 T HN 0.126 nan 8.240 nan 0.000 0.543 458 K N 1.256 121.656 120.400 0.000 0.000 3.419 458 K HA -0.192 4.141 4.320 0.022 0.000 0.272 458 K C 1.188 177.793 176.600 0.008 0.000 0.973 458 K CA 0.787 57.073 56.287 -0.001 0.000 0.749 458 K CB -2.332 30.152 32.500 -0.027 0.000 1.403 458 K HN 1.170 nan 8.250 nan 0.000 0.456 459 G N -0.489 108.330 108.800 0.031 0.000 2.195 459 G HA2 -0.306 3.667 3.960 0.022 0.000 0.246 459 G HA3 -0.306 3.667 3.960 0.022 0.000 0.246 459 G C 0.114 175.050 174.900 0.059 0.000 0.984 459 G CA 0.135 45.268 45.100 0.054 0.000 0.633 459 G HN 0.294 nan 8.290 nan 0.000 0.525 460 R N 0.507 121.024 120.500 0.029 0.000 2.640 460 R HA 0.311 4.664 4.340 0.022 0.000 0.270 460 R C 0.953 177.268 176.300 0.025 0.000 1.024 460 R CA -0.200 55.911 56.100 0.019 0.000 1.085 460 R CB 0.294 30.587 30.300 -0.011 0.000 0.963 460 R HN 0.236 nan 8.270 nan 0.000 0.426 461 V N 6.685 126.620 119.914 0.036 0.000 2.599 461 V HA 0.021 4.154 4.120 0.022 0.000 0.300 461 V C -1.325 174.697 176.094 -0.120 0.000 1.034 461 V CA -0.655 61.656 62.300 0.019 0.000 1.115 461 V CB 0.548 32.414 31.823 0.072 0.000 0.934 461 V HN 0.693 nan 8.190 nan 0.000 0.485 462 P HA 0.194 nan 4.420 nan 0.000 0.274 462 P C -0.822 176.354 177.300 -0.207 0.000 1.246 462 P CA -0.287 62.579 63.100 -0.390 0.000 0.795 462 P CB 0.216 31.518 31.700 -0.663 0.000 1.006 463 Y N -2.779 117.438 120.300 -0.139 0.000 3.091 463 Y HA -0.147 4.416 4.550 0.022 0.000 0.189 463 Y C -1.738 174.126 175.900 -0.060 0.000 1.520 463 Y CA -0.497 57.560 58.100 -0.072 0.000 1.121 463 Y CB -2.501 35.907 38.460 -0.087 0.000 1.411 463 Y HN 0.371 nan 8.280 nan 0.000 0.459 464 P HA 0.285 nan 4.420 nan 0.000 0.271 464 P C 1.202 178.518 177.300 0.027 0.000 1.216 464 P CA 1.394 64.506 63.100 0.020 0.000 0.776 464 P CB 1.640 33.337 31.700 -0.004 0.000 0.881 465 G N 1.771 110.581 108.800 0.016 0.000 2.320 465 G HA2 -0.235 3.738 3.960 0.022 0.000 0.242 465 G HA3 -0.235 3.738 3.960 0.022 0.000 0.242 465 G C 0.313 175.208 174.900 -0.007 0.000 1.033 465 G CA 0.237 45.339 45.100 0.002 0.000 0.620 465 G HN 0.531 nan 8.290 nan 0.000 0.517 466 M N 1.040 120.642 119.600 0.003 0.000 2.283 466 M HA 0.667 5.160 4.480 0.022 0.000 0.314 466 M C 0.638 176.924 176.300 -0.022 0.000 1.153 466 M CA -0.629 54.654 55.300 -0.027 0.000 1.084 466 M CB 1.541 34.115 32.600 -0.044 0.000 1.468 466 M HN 0.597 nan 8.290 nan 0.000 0.474 467 V N -1.410 118.474 119.914 -0.049 0.000 3.001 467 V HA 0.466 4.599 4.120 0.022 0.000 0.314 467 V C 0.549 176.606 176.094 -0.063 0.000 1.099 467 V CA -0.920 61.358 62.300 -0.037 0.000 0.989 467 V CB 1.462 33.267 31.823 -0.031 0.000 1.040 467 V HN 0.835 nan 8.190 nan 0.000 0.434 468 N N 1.320 119.994 118.700 -0.044 0.000 2.064 468 N HA -0.253 4.500 4.740 0.022 0.000 0.200 468 N C 1.722 177.177 175.510 -0.092 0.000 1.028 468 N CA 2.657 55.672 53.050 -0.059 0.000 0.880 468 N CB -0.728 37.743 38.487 -0.027 0.000 1.062 468 N HN 0.858 nan 8.380 nan 0.000 0.454 469 R N 1.192 121.646 120.500 -0.075 0.000 2.120 469 R HA -0.107 4.246 4.340 0.022 0.000 0.234 469 R C 1.825 178.063 176.300 -0.104 0.000 1.123 469 R CA 1.547 57.598 56.100 -0.082 0.000 0.975 469 R CB -0.042 30.221 30.300 -0.061 0.000 0.866 469 R HN 0.562 nan 8.270 nan 0.000 0.446 470 E N -0.531 119.601 120.200 -0.113 0.000 2.442 470 E HA -0.053 4.311 4.350 0.022 0.000 0.195 470 E C 1.419 177.903 176.600 -0.193 0.000 1.030 470 E CA 0.677 56.996 56.400 -0.135 0.000 0.869 470 E CB 0.227 29.854 29.700 -0.121 0.000 0.857 470 E HN 0.194 nan 8.360 nan 0.000 0.505 471 V N 1.873 121.645 119.914 -0.237 0.000 2.283 471 V HA -0.239 3.894 4.120 0.022 0.000 0.243 471 V C 3.144 179.063 176.094 -0.292 0.000 1.039 471 V CA 1.822 63.893 62.300 -0.382 0.000 1.016 471 V CB -0.959 30.547 31.823 -0.528 0.000 0.650 471 V HN 0.481 nan 8.190 nan 0.000 0.449 472 L N 0.765 121.857 121.223 -0.219 0.000 2.021 472 L HA -0.280 4.073 4.340 0.022 0.000 0.215 472 L C 2.349 179.131 176.870 -0.146 0.000 1.074 472 L CA 3.744 58.474 54.840 -0.184 0.000 0.760 472 L CB -2.218 39.746 42.059 -0.158 0.000 0.889 472 L HN 0.587 nan 8.230 nan 0.000 0.433 473 D N -1.978 118.346 120.400 -0.127 0.000 2.103 473 D HA -0.192 4.461 4.640 0.022 0.000 0.199 473 D C 2.054 178.310 176.300 -0.073 0.000 0.978 473 D CA 1.110 55.055 54.000 -0.092 0.000 0.829 473 D CB -0.419 40.331 40.800 -0.083 0.000 0.981 473 D HN 0.796 nan 8.370 nan 0.000 0.464 474 Q N -0.242 119.500 119.800 -0.097 0.000 2.123 474 Q HA -0.028 4.326 4.340 0.022 0.000 0.199 474 Q C 2.748 178.780 176.000 0.054 0.000 0.966 474 Q CA 1.052 56.822 55.803 -0.055 0.000 0.845 474 Q CB 0.136 28.768 28.738 -0.177 0.000 0.907 474 Q HN 0.510 nan 8.270 nan 0.000 0.439 475 V N 1.547 121.471 119.914 0.015 0.000 2.407 475 V HA -0.219 3.914 4.120 0.022 0.000 0.248 475 V C 2.168 178.304 176.094 0.070 0.000 1.055 475 V CA 1.608 63.955 62.300 0.079 0.000 1.049 475 V CB -0.393 31.444 31.823 0.025 0.000 0.662 475 V HN 0.295 nan 8.190 nan 0.000 0.455 476 E N 0.204 120.406 120.200 0.004 0.000 2.152 476 E HA -0.112 4.252 4.350 0.022 0.000 0.192 476 E C 2.314 178.933 176.600 0.031 0.000 0.983 476 E CA 0.662 57.064 56.400 0.002 0.000 0.818 476 E CB -0.186 29.492 29.700 -0.036 0.000 0.758 476 E HN 0.562 nan 8.360 nan 0.000 0.467 477 R N -0.430 120.091 120.500 0.035 0.000 2.357 477 R HA -0.028 4.326 4.340 0.022 0.000 0.202 477 R C 1.294 177.644 176.300 0.082 0.000 1.047 477 R CA 0.671 56.801 56.100 0.050 0.000 1.034 477 R CB 0.094 30.418 30.300 0.040 0.000 0.875 477 R HN 0.246 nan 8.270 nan 0.000 0.473 478 G N 0.248 109.111 108.800 0.106 0.000 2.195 478 G HA2 -0.331 3.643 3.960 0.022 0.000 0.224 478 G HA3 -0.331 3.643 3.960 0.022 0.000 0.224 478 G C 0.005 174.982 174.900 0.129 0.000 0.990 478 G CA -0.100 45.067 45.100 0.112 0.000 0.639 478 G HN 0.428 nan 8.290 nan 0.000 0.514 479 Y N 2.879 123.204 120.300 0.042 0.000 2.805 479 Y HA 0.465 5.029 4.550 0.023 0.000 0.337 479 Y C 0.662 176.594 175.900 0.054 0.000 1.252 479 Y CA 0.320 58.447 58.100 0.046 0.000 1.515 479 Y CB 0.469 38.948 38.460 0.032 0.000 1.305 479 Y HN 0.262 nan 8.280 nan 0.000 0.600 480 R N 5.713 125.786 120.500 -0.712 0.000 2.740 480 R HA 0.314 4.667 4.340 0.022 0.000 0.273 480 R C -0.888 174.945 176.300 -0.778 0.000 0.998 480 R CA -1.262 54.500 56.100 -0.563 0.000 0.900 480 R CB 1.600 31.792 30.300 -0.181 0.000 1.223 480 R HN 0.858 nan 8.270 nan 0.000 0.466 481 M N 3.815 123.062 119.600 -0.589 0.000 2.248 481 M HA 0.065 4.558 4.480 0.022 0.000 0.343 481 M C -1.703 174.583 176.300 -0.023 0.000 1.243 481 M CA -0.402 54.691 55.300 -0.345 0.000 1.025 481 M CB 0.374 32.734 32.600 -0.400 0.000 1.759 481 M HN 0.174 nan 8.290 nan 0.000 0.452 482 P HA 0.113 nan 4.420 nan 0.000 0.279 482 P C -0.845 176.253 177.300 -0.337 0.000 1.276 482 P CA -0.757 62.259 63.100 -0.140 0.000 0.801 482 P CB 0.556 32.184 31.700 -0.121 0.000 1.127 483 C N 2.117 120.934 119.300 -0.805 0.000 2.592 483 C HA 0.122 4.595 4.460 0.022 0.000 0.408 483 C C -1.743 173.096 174.990 -0.252 0.000 1.436 483 C CA -0.572 58.040 59.018 -0.677 0.000 1.595 483 C CB -1.755 25.651 27.740 -0.557 0.000 2.487 483 C HN 0.433 nan 8.230 nan 0.000 0.610 484 P HA 0.221 nan 4.420 nan 0.000 0.271 484 P C -2.565 174.700 177.300 -0.058 0.000 1.244 484 P CA -0.670 62.386 63.100 -0.073 0.000 0.793 484 P CB -0.039 31.636 31.700 -0.040 0.000 0.984 485 P HA 0.083 nan 4.420 nan 0.000 0.276 485 P C 0.035 177.338 177.300 0.004 0.000 1.243 485 P CA 0.454 63.542 63.100 -0.019 0.000 0.768 485 P CB 0.400 32.092 31.700 -0.015 0.000 0.856 486 E N -1.378 118.831 120.200 0.016 0.000 4.217 486 E HA -0.171 4.192 4.350 0.022 0.000 0.365 486 E C -0.219 176.429 176.600 0.079 0.000 0.647 486 E CA 0.408 56.838 56.400 0.050 0.000 1.399 486 E CB -1.466 28.265 29.700 0.053 0.000 1.766 486 E HN 0.504 nan 8.360 nan 0.000 0.394 487 C N 2.280 121.609 119.300 0.048 0.000 2.347 487 C HA 0.402 4.875 4.460 0.022 0.000 0.353 487 C C -2.129 172.909 174.990 0.080 0.000 1.273 487 C CA -1.675 57.379 59.018 0.060 0.000 1.861 487 C CB -0.216 27.535 27.740 0.019 0.000 2.420 487 C HN 0.027 nan 8.230 nan 0.000 0.542 488 P HA 0.065 nan 4.420 nan 0.000 0.264 488 P C 0.558 177.938 177.300 0.133 0.000 1.183 488 P CA 0.570 63.762 63.100 0.153 0.000 0.763 488 P CB 0.505 32.346 31.700 0.235 0.000 0.807 489 E N 2.307 122.571 120.200 0.106 0.000 2.219 489 E HA -0.196 4.168 4.350 0.022 0.000 0.198 489 E C 1.589 178.271 176.600 0.136 0.000 0.998 489 E CA 2.020 58.486 56.400 0.110 0.000 0.818 489 E CB -0.483 29.265 29.700 0.079 0.000 0.741 489 E HN 0.477 nan 8.360 nan 0.000 0.477 490 S N -0.622 115.170 115.700 0.154 0.000 2.406 490 S HA -0.112 4.371 4.470 0.022 0.000 0.228 490 S C 1.895 176.649 174.600 0.257 0.000 1.020 490 S CA 0.804 59.125 58.200 0.202 0.000 0.965 490 S CB -0.324 62.998 63.200 0.203 0.000 0.798 490 S HN 0.254 nan 8.310 nan 0.000 0.488 491 L N 1.984 123.345 121.223 0.230 0.000 2.072 491 L HA 0.040 4.393 4.340 0.022 0.000 0.205 491 L C 2.493 179.337 176.870 -0.043 0.000 1.079 491 L CA 1.825 56.705 54.840 0.067 0.000 0.752 491 L CB -1.103 40.909 42.059 -0.078 0.000 0.906 491 L HN 0.495 nan 8.230 nan 0.000 0.436 492 H N -1.049 117.967 119.070 -0.090 0.000 2.421 492 H HA -0.193 4.377 4.556 0.023 0.000 0.298 492 H C 1.665 176.871 175.328 -0.202 0.000 1.087 492 H CA 1.742 57.696 56.048 -0.157 0.000 1.330 492 H CB 0.250 29.961 29.762 -0.084 0.000 1.388 492 H HN 0.605 nan 8.280 nan 0.000 0.526 493 D N 0.085 120.387 120.400 -0.164 0.000 2.183 493 D HA -0.138 4.515 4.640 0.022 0.000 0.203 493 D C 2.449 178.553 176.300 -0.327 0.000 0.969 493 D CA 0.650 54.516 54.000 -0.224 0.000 0.842 493 D CB -0.226 40.535 40.800 -0.065 0.000 0.957 493 D HN 0.338 nan 8.370 nan 0.000 0.484 494 L N -0.049 120.986 121.223 -0.312 0.000 2.046 494 L HA -0.068 4.285 4.340 0.022 0.000 0.208 494 L C 2.354 178.890 176.870 -0.557 0.000 1.077 494 L CA 1.492 56.073 54.840 -0.433 0.000 0.747 494 L CB -0.426 41.356 42.059 -0.462 0.000 0.896 494 L HN 0.137 nan 8.230 nan 0.000 0.432 495 M N -1.598 117.590 119.600 -0.686 0.000 2.088 495 M HA -0.353 4.140 4.480 0.022 0.000 0.256 495 M C 2.436 177.867 176.300 -1.448 0.000 1.071 495 M CA 2.273 56.854 55.300 -1.197 0.000 1.097 495 M CB -1.148 30.684 32.600 -1.279 0.000 1.315 495 M HN 0.394 nan 8.290 nan 0.000 0.406 496 C N 0.193 118.878 119.300 -1.024 0.000 2.413 496 C HA -0.168 4.305 4.460 0.022 0.000 0.277 496 C C 2.730 177.477 174.990 -0.404 0.000 1.265 496 C CA 0.998 59.645 59.018 -0.618 0.000 1.752 496 C CB -1.149 26.320 27.740 -0.450 0.000 1.998 496 C HN 0.568 nan 8.230 nan 0.000 0.489 497 Q N -0.927 118.629 119.800 -0.406 0.000 2.096 497 Q HA -0.221 4.132 4.340 0.022 0.000 0.204 497 Q C 2.300 178.120 176.000 -0.301 0.000 0.982 497 Q CA 1.899 57.520 55.803 -0.303 0.000 0.850 497 Q CB -0.324 28.230 28.738 -0.307 0.000 0.901 497 Q HN 0.697 nan 8.270 nan 0.000 0.422 498 C N -0.630 118.394 119.300 -0.460 0.000 2.419 498 C HA -0.123 4.350 4.460 0.022 0.000 0.283 498 C C 1.078 175.928 174.990 -0.233 0.000 1.373 498 C CA 0.215 59.007 59.018 -0.377 0.000 1.781 498 C CB -0.783 26.657 27.740 -0.500 0.000 1.886 498 C HN 0.620 nan 8.230 nan 0.000 0.520 499 W N 0.832 121.883 121.300 -0.416 0.000 2.926 499 W HA 0.353 5.027 4.660 0.024 0.000 0.419 499 W C 0.643 177.051 176.519 -0.186 0.000 0.993 499 W CA -1.053 55.864 57.345 -0.713 0.000 2.025 499 W CB -1.008 27.841 29.460 -1.019 0.000 1.152 499 W HN 0.269 nan 8.180 nan 0.000 0.659 500 R N 1.368 121.955 120.500 0.144 0.000 2.570 500 R HA -0.027 4.326 4.340 0.022 0.000 0.277 500 R C 1.833 178.308 176.300 0.291 0.000 1.039 500 R CA 0.220 56.415 56.100 0.159 0.000 1.065 500 R CB 0.839 31.173 30.300 0.057 0.000 0.964 500 R HN -0.135 nan 8.270 nan 0.000 0.428 501 K N 1.966 122.507 120.400 0.234 0.000 2.077 501 K HA -0.243 4.090 4.320 0.022 0.000 0.213 501 K C 0.331 177.006 176.600 0.125 0.000 1.051 501 K CA 1.913 58.311 56.287 0.186 0.000 0.929 501 K CB -0.038 32.532 32.500 0.117 0.000 0.715 501 K HN 0.476 nan 8.250 nan 0.000 0.451 502 D N -0.161 120.296 120.400 0.094 0.000 2.316 502 D HA 0.123 4.776 4.640 0.022 0.000 0.245 502 D C -1.878 174.458 176.300 0.060 0.000 1.171 502 D CA -2.487 51.547 54.000 0.057 0.000 0.856 502 D CB 1.455 42.273 40.800 0.031 0.000 1.090 502 D HN -0.039 nan 8.370 nan 0.000 0.476 503 P HA -0.159 nan 4.420 nan 0.000 0.217 503 P C 0.789 178.103 177.300 0.024 0.000 1.151 503 P CA 1.081 64.210 63.100 0.049 0.000 0.849 503 P CB 0.404 32.119 31.700 0.026 0.000 0.787 504 E N -0.767 119.437 120.200 0.008 0.000 2.358 504 E HA -0.097 4.266 4.350 0.022 0.000 0.195 504 E C 1.546 178.125 176.600 -0.034 0.000 1.010 504 E CA 0.738 57.130 56.400 -0.013 0.000 0.856 504 E CB -0.428 29.265 29.700 -0.012 0.000 0.795 504 E HN 0.369 nan 8.360 nan 0.000 0.504 505 E N 0.512 120.695 120.200 -0.028 0.000 2.435 505 E HA 0.013 4.376 4.350 0.022 0.000 0.195 505 E C 0.422 176.966 176.600 -0.093 0.000 1.029 505 E CA 0.099 56.465 56.400 -0.057 0.000 0.865 505 E CB -0.093 29.583 29.700 -0.039 0.000 0.833 505 E HN 0.032 nan 8.360 nan 0.000 0.510 506 R N 1.768 122.227 120.500 -0.068 0.000 2.570 506 R HA 0.077 4.430 4.340 0.022 0.000 0.277 506 R C -2.214 173.980 176.300 -0.177 0.000 1.039 506 R CA -1.003 55.032 56.100 -0.107 0.000 1.065 506 R CB -0.190 30.086 30.300 -0.040 0.000 0.964 506 R HN -0.045 nan 8.270 nan 0.000 0.428 507 P HA 0.035 nan 4.420 nan 0.000 0.272 507 P C -0.471 176.680 177.300 -0.250 0.000 1.230 507 P CA -0.398 62.527 63.100 -0.292 0.000 0.788 507 P CB 0.607 32.135 31.700 -0.287 0.000 0.949 508 T N -1.782 112.677 114.554 -0.159 0.000 2.788 508 T HA 0.192 4.555 4.350 0.022 0.000 0.287 508 T C 0.902 175.494 174.700 -0.179 0.000 1.007 508 T CA -0.049 61.969 62.100 -0.135 0.000 1.005 508 T CB -0.108 68.758 68.868 -0.003 0.000 1.012 508 T HN 0.066 nan 8.240 nan 0.000 0.530 509 F N 0.073 119.995 119.950 -0.047 0.000 2.234 509 F HA 0.078 4.616 4.527 0.018 0.000 0.299 509 F C 2.666 178.437 175.800 -0.049 0.000 1.087 509 F CA 1.384 59.317 58.000 -0.112 0.000 1.340 509 F CB -0.524 38.388 39.000 -0.146 0.000 1.031 509 F HN 0.825 nan 8.300 nan 0.000 0.500 510 E N -0.637 119.661 120.200 0.163 0.000 2.077 510 E HA -0.293 4.070 4.350 0.022 0.000 0.193 510 E C 2.198 178.878 176.600 0.134 0.000 0.989 510 E CA 1.320 57.796 56.400 0.127 0.000 0.800 510 E CB -0.381 29.386 29.700 0.111 0.000 0.746 510 E HN 0.525 nan 8.360 nan 0.000 0.452 511 Y N 1.239 121.543 120.300 0.007 0.000 2.089 511 Y HA -0.229 4.331 4.550 0.017 0.000 0.282 511 Y C 2.143 178.071 175.900 0.047 0.000 1.139 511 Y CA 1.910 60.016 58.100 0.011 0.000 1.123 511 Y CB -0.449 37.982 38.460 -0.049 0.000 0.980 511 Y HN -0.006 nan 8.280 nan 0.000 0.493 512 L N 0.410 121.677 121.223 0.072 0.000 2.051 512 L HA -0.356 3.997 4.340 0.022 0.000 0.214 512 L C 2.746 179.667 176.870 0.084 0.000 1.076 512 L CA 2.090 56.943 54.840 0.022 0.000 0.758 512 L CB -0.746 41.271 42.059 -0.071 0.000 0.890 512 L HN 0.442 nan 8.230 nan 0.000 0.433 513 Q N -0.323 119.523 119.800 0.077 0.000 2.016 513 Q HA -0.219 4.134 4.340 0.022 0.000 0.200 513 Q C 2.314 178.358 176.000 0.074 0.000 0.978 513 Q CA 1.769 57.626 55.803 0.090 0.000 0.833 513 Q CB -0.079 28.710 28.738 0.084 0.000 0.895 513 Q HN 0.527 nan 8.270 nan 0.000 0.427 514 A N 0.247 123.090 122.820 0.038 0.000 1.898 514 A HA -0.181 4.152 4.320 0.022 0.000 0.216 514 A C 1.859 179.441 177.584 -0.005 0.000 1.181 514 A CA 1.227 53.271 52.037 0.013 0.000 0.620 514 A CB -0.984 18.015 19.000 -0.002 0.000 0.819 514 A HN 0.610 nan 8.150 nan 0.000 0.442 515 F N 0.338 120.147 119.950 -0.235 0.000 2.161 515 F HA -0.131 4.407 4.527 0.018 0.000 0.300 515 F C 1.794 177.547 175.800 -0.077 0.000 1.089 515 F CA 1.766 59.616 58.000 -0.251 0.000 1.282 515 F CB -0.117 38.600 39.000 -0.472 0.000 1.010 515 F HN 0.139 nan 8.300 nan 0.000 0.485 516 L N -0.351 120.967 121.223 0.158 0.000 2.209 516 L HA -0.075 4.279 4.340 0.022 0.000 0.207 516 L C 2.272 179.167 176.870 0.042 0.000 1.094 516 L CA 0.937 55.833 54.840 0.094 0.000 0.790 516 L CB -0.582 41.569 42.059 0.154 0.000 0.932 516 L HN 0.071 nan 8.230 nan 0.000 0.447 517 E N 0.082 120.312 120.200 0.049 0.000 2.110 517 E HA -0.212 4.151 4.350 0.022 0.000 0.193 517 E C 0.876 177.496 176.600 0.033 0.000 0.988 517 E CA 1.187 57.620 56.400 0.055 0.000 0.804 517 E CB 0.085 29.815 29.700 0.050 0.000 0.745 517 E HN 0.392 nan 8.360 nan 0.000 0.458 518 D N -1.025 119.349 120.400 -0.042 0.000 2.349 518 D HA -0.028 4.625 4.640 0.022 0.000 0.214 518 D C 0.993 177.194 176.300 -0.165 0.000 1.063 518 D CA -0.021 53.927 54.000 -0.087 0.000 0.847 518 D CB 0.019 40.742 40.800 -0.128 0.000 0.933 518 D HN 0.156 nan 8.370 nan 0.000 0.513 519 Y N 0.431 120.512 120.300 -0.365 0.000 2.114 519 Y HA -0.265 4.297 4.550 0.020 0.000 0.282 519 Y C 1.491 177.049 175.900 -0.569 0.000 1.165 519 Y CA 1.707 59.426 58.100 -0.635 0.000 1.148 519 Y CB -0.406 37.587 38.460 -0.778 0.000 0.972 519 Y HN -0.066 nan 8.280 nan 0.000 0.504 520 F N -1.243 118.635 119.950 -0.120 0.000 2.661 520 F HA -0.088 4.452 4.527 0.022 0.000 0.298 520 F C 2.137 177.856 175.800 -0.134 0.000 1.137 520 F CA 1.290 59.204 58.000 -0.144 0.000 1.454 520 F CB -0.163 38.823 39.000 -0.023 0.000 1.103 520 F HN -0.023 nan 8.300 nan 0.000 0.577 521 T N -2.071 112.473 114.554 -0.017 0.000 2.988 521 T HA -0.042 4.321 4.350 0.022 0.000 0.240 521 T C 2.079 176.706 174.700 -0.121 0.000 1.014 521 T CA 1.130 63.205 62.100 -0.043 0.000 1.155 521 T CB -0.134 68.721 68.868 -0.023 0.000 0.872 521 T HN 0.021 nan 8.240 nan 0.000 0.440 522 S N 0.902 116.486 115.700 -0.192 0.000 2.446 522 S HA 0.023 4.506 4.470 0.022 0.000 0.225 522 S C 1.955 176.387 174.600 -0.279 0.000 1.016 522 S CA 0.916 58.989 58.200 -0.211 0.000 0.943 522 S CB -0.068 63.002 63.200 -0.216 0.000 0.786 522 S HN 0.483 nan 8.310 nan 0.000 0.508 523 T N 0.190 114.465 114.554 -0.464 0.000 3.098 523 T HA 0.220 4.583 4.350 0.022 0.000 0.246 523 T C 0.342 174.718 174.700 -0.541 0.000 0.983 523 T CA 0.117 61.905 62.100 -0.520 0.000 1.094 523 T CB 0.113 68.536 68.868 -0.742 0.000 1.035 523 T HN 0.007 nan 8.240 nan 0.000 0.456 524 E N 1.949 121.680 120.200 -0.783 0.000 2.989 524 E HA 0.266 4.629 4.350 0.022 0.000 0.224 524 E C -1.860 174.676 176.600 -0.107 0.000 1.175 524 E CA -2.461 53.686 56.400 -0.422 0.000 1.300 524 E CB 0.885 30.287 29.700 -0.496 0.000 1.422 524 E HN 0.225 nan 8.360 nan 0.000 0.439 525 P HA -0.206 nan 4.420 nan 0.000 0.219 525 P C 0.968 178.308 177.300 0.067 0.000 1.146 525 P CA 1.053 64.159 63.100 0.010 0.000 0.808 525 P CB 0.425 32.110 31.700 -0.025 0.000 0.779 526 Q N -0.609 119.225 119.800 0.057 0.000 2.360 526 Q HA -0.071 4.282 4.340 0.022 0.000 0.202 526 Q C 0.521 176.577 176.000 0.094 0.000 0.915 526 Q CA -0.486 55.351 55.803 0.056 0.000 0.943 526 Q CB -1.571 27.181 28.738 0.023 0.000 1.064 526 Q HN 0.282 nan 8.270 nan 0.000 0.511 527 Y N 2.463 122.802 120.300 0.065 0.000 2.811 527 Y HA 0.061 4.624 4.550 0.023 0.000 0.334 527 Y C -0.456 175.494 175.900 0.084 0.000 1.247 527 Y CA 0.320 58.491 58.100 0.118 0.000 1.526 527 Y CB 0.442 39.075 38.460 0.289 0.000 1.284 527 Y HN 0.086 nan 8.280 nan 0.000 0.586 528 Q N 8.301 127.582 119.800 -0.865 0.000 2.290 528 Q HA 0.441 4.795 4.340 0.022 0.000 0.269 528 Q C -2.700 172.836 176.000 -0.774 0.000 1.016 528 Q CA -2.373 53.036 55.803 -0.658 0.000 0.754 528 Q CB 1.385 29.959 28.738 -0.274 0.000 1.247 528 Q HN 0.495 nan 8.270 nan 0.000 0.451 529 P HA 0.156 nan 4.420 nan 0.000 0.264 529 P C -0.310 176.926 177.300 -0.108 0.000 1.193 529 P CA 0.146 63.103 63.100 -0.239 0.000 0.763 529 P CB 0.940 32.593 31.700 -0.078 0.000 0.810 530 G N 1.927 110.720 108.800 -0.012 0.000 2.887 530 G HA2 0.208 4.181 3.960 0.022 0.000 0.277 530 G HA3 0.208 4.181 3.960 0.022 0.000 0.277 530 G C 0.626 175.542 174.900 0.027 0.000 1.346 530 G CA -0.342 44.761 45.100 0.006 0.000 1.058 530 G HN 0.305 nan 8.290 nan 0.000 0.535 531 E N 0.147 120.360 120.200 0.022 0.000 2.051 531 E HA -0.100 4.263 4.350 0.022 0.000 0.192 531 E C 1.801 178.419 176.600 0.029 0.000 0.991 531 E CA 1.243 57.655 56.400 0.021 0.000 0.799 531 E CB 0.050 29.756 29.700 0.011 0.000 0.748 531 E HN 0.515 nan 8.360 nan 0.000 0.449 532 N N -0.713 118.008 118.700 0.034 0.000 2.397 532 N HA 0.135 4.888 4.740 0.022 0.000 0.190 532 N C 0.743 176.290 175.510 0.062 0.000 1.099 532 N CA 0.137 53.206 53.050 0.033 0.000 0.876 532 N CB 1.390 39.884 38.487 0.013 0.000 1.143 532 N HN 0.033 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.280 121.223 0.096 0.000 2.949 533 L HA 0.000 4.353 4.340 0.022 0.000 0.249 533 L CA 0.000 54.933 54.840 0.155 0.000 0.813 533 L CB 0.000 42.145 42.059 0.144 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502