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 2ai0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGRSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 V N 2.160 122.092 119.914 0.030 0.000 2.427 2 V HA 0.249 4.369 4.120 0.000 0.000 0.268 2 V C 0.409 176.523 176.094 0.034 0.000 1.046 2 V CA -0.385 61.939 62.300 0.040 0.000 0.970 2 V CB 0.135 31.991 31.823 0.055 0.000 1.001 2 V HN 0.326 nan 8.190 nan 0.000 0.476 3 L N 6.172 127.420 121.223 0.041 0.000 2.305 3 L HA 0.510 4.850 4.340 0.000 0.000 0.281 3 L C 0.007 176.910 176.870 0.055 0.000 1.085 3 L CA -0.164 54.707 54.840 0.050 0.000 0.813 3 L CB 0.739 42.828 42.059 0.050 0.000 1.157 3 L HN 0.433 nan 8.230 nan 0.000 0.436 4 M N 2.693 122.331 119.600 0.064 0.000 2.167 4 M HA 0.374 4.854 4.480 0.000 0.000 0.333 4 M C -0.586 175.770 176.300 0.093 0.000 1.030 4 M CA -0.224 55.116 55.300 0.066 0.000 0.963 4 M CB 1.466 34.089 32.600 0.039 0.000 1.589 4 M HN 0.472 nan 8.290 nan 0.000 0.431 5 T N 3.543 118.154 114.554 0.095 0.000 2.786 5 T HA 0.492 4.842 4.350 0.000 0.000 0.283 5 T C -0.147 174.625 174.700 0.120 0.000 0.992 5 T CA -0.639 61.521 62.100 0.101 0.000 0.954 5 T CB 1.719 70.636 68.868 0.083 0.000 0.934 5 T HN 0.503 nan 8.240 nan 0.000 0.440 6 Q N 1.708 121.586 119.800 0.131 0.000 2.266 6 Q HA 0.717 5.057 4.340 0.000 0.000 0.261 6 Q C -0.411 175.666 176.000 0.128 0.000 0.985 6 Q CA -0.892 55.008 55.803 0.162 0.000 0.873 6 Q CB 1.879 30.731 28.738 0.190 0.000 1.306 6 Q HN 0.782 nan 8.270 nan 0.000 0.447 7 S N 0.812 116.592 115.700 0.134 0.000 2.546 7 S HA 0.697 5.167 4.470 0.000 0.000 0.274 7 S C -2.806 171.846 174.600 0.085 0.000 1.121 7 S CA -1.417 56.838 58.200 0.091 0.000 0.887 7 S CB 2.143 65.385 63.200 0.071 0.000 1.094 7 S HN 0.325 nan 8.310 nan 0.000 0.474 8 P HA 0.330 nan 4.420 nan 0.000 0.279 8 P C 0.559 177.888 177.300 0.048 0.000 1.282 8 P CA -0.654 62.471 63.100 0.042 0.000 0.788 8 P CB 0.642 32.355 31.700 0.023 0.000 1.139 9 L N -0.447 120.797 121.223 0.034 0.000 2.072 9 L HA 0.006 4.346 4.340 0.000 0.000 0.205 9 L C 1.078 177.963 176.870 0.025 0.000 1.079 9 L CA 2.096 56.954 54.840 0.029 0.000 0.752 9 L CB -0.516 41.551 42.059 0.014 0.000 0.906 9 L HN 0.354 nan 8.230 nan 0.000 0.436 10 S N -1.073 114.639 115.700 0.019 0.000 2.549 10 S HA 0.638 5.108 4.470 0.000 0.000 0.280 10 S C -1.299 173.318 174.600 0.028 0.000 1.109 10 S CA -0.496 57.720 58.200 0.026 0.000 0.905 10 S CB 2.579 65.784 63.200 0.007 0.000 1.081 10 S HN -0.047 nan 8.310 nan 0.000 0.477 11 L N 3.716 124.964 121.223 0.043 0.000 2.485 11 L HA 0.528 4.868 4.340 0.000 0.000 0.260 11 L C -2.997 173.907 176.870 0.057 0.000 0.998 11 L CA -1.820 53.040 54.840 0.032 0.000 0.883 11 L CB 1.228 43.288 42.059 0.002 0.000 1.196 11 L HN 0.283 nan 8.230 nan 0.000 0.443 12 P HA 0.276 nan 4.420 nan 0.000 0.276 12 P C -1.148 176.199 177.300 0.078 0.000 1.243 12 P CA 0.002 63.172 63.100 0.116 0.000 0.768 12 P CB 1.465 33.260 31.700 0.160 0.000 0.856 13 V N 3.373 123.326 119.914 0.064 0.000 2.789 13 V HA 0.389 4.509 4.120 0.000 0.000 0.311 13 V C -0.340 175.766 176.094 0.021 0.000 1.073 13 V CA -0.601 61.714 62.300 0.026 0.000 0.921 13 V CB 2.353 34.170 31.823 -0.010 0.000 1.009 13 V HN 0.402 nan 8.190 nan 0.000 0.426 14 S N 5.807 121.510 115.700 0.005 0.000 2.549 14 S HA 0.404 4.874 4.470 0.000 0.000 0.279 14 S C -0.268 174.320 174.600 -0.021 0.000 1.321 14 S CA -0.335 57.859 58.200 -0.010 0.000 1.054 14 S CB 0.718 63.911 63.200 -0.012 0.000 0.899 14 S HN 0.566 nan 8.310 nan 0.000 0.497 15 L N 3.121 124.329 121.223 -0.025 0.000 2.540 15 L HA 0.250 4.590 4.340 0.000 0.000 0.276 15 L C 1.526 178.377 176.870 -0.032 0.000 1.212 15 L CA 1.654 56.477 54.840 -0.027 0.000 0.893 15 L CB -0.607 41.436 42.059 -0.026 0.000 1.138 15 L HN 1.023 nan 8.230 nan 0.000 0.491 16 G N 1.841 110.617 108.800 -0.040 0.000 2.175 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 16 G C 0.262 175.132 174.900 -0.051 0.000 0.982 16 G CA 0.114 45.187 45.100 -0.045 0.000 0.641 16 G HN 0.562 nan 8.290 nan 0.000 0.527 17 D N 0.509 120.878 120.400 -0.052 0.000 2.432 17 D HA 0.537 5.177 4.640 0.000 0.000 0.258 17 D C 0.992 177.244 176.300 -0.080 0.000 1.146 17 D CA -0.132 53.835 54.000 -0.056 0.000 1.015 17 D CB 0.504 41.280 40.800 -0.041 0.000 1.107 17 D HN 0.654 nan 8.370 nan 0.000 0.529 18 Q N -0.458 119.293 119.800 -0.081 0.000 2.259 18 Q HA 0.669 5.009 4.340 0.000 0.000 0.249 18 Q C -1.180 174.755 176.000 -0.108 0.000 0.914 18 Q CA -0.931 54.809 55.803 -0.105 0.000 0.904 18 Q CB 1.350 30.034 28.738 -0.091 0.000 1.213 18 Q HN 0.301 nan 8.270 nan 0.000 0.428 19 A N 1.828 124.559 122.820 -0.148 0.000 2.414 19 A HA 0.693 5.013 4.320 0.000 0.000 0.306 19 A C -0.898 176.574 177.584 -0.186 0.000 1.054 19 A CA -0.609 51.335 52.037 -0.156 0.000 0.724 19 A CB 1.953 20.841 19.000 -0.186 0.000 1.267 19 A HN 0.865 nan 8.150 nan 0.000 0.418 20 S N 1.346 116.952 115.700 -0.156 0.000 2.538 20 S HA 0.806 5.276 4.470 0.000 0.000 0.288 20 S C -0.856 173.655 174.600 -0.148 0.000 1.108 20 S CA -0.490 57.609 58.200 -0.169 0.000 0.971 20 S CB 0.900 64.030 63.200 -0.117 0.000 1.041 20 S HN 0.585 nan 8.310 nan 0.000 0.483 21 I N 2.194 122.642 120.570 -0.204 0.000 2.433 21 I HA 0.448 4.618 4.170 0.000 0.000 0.292 21 I C 0.013 176.156 176.117 0.044 0.000 1.001 21 I CA -0.503 60.733 61.300 -0.106 0.000 1.119 21 I CB 2.260 40.148 38.000 -0.186 0.000 1.289 21 I HN 0.598 nan 8.210 nan 0.000 0.438 22 S N 3.994 119.797 115.700 0.172 0.000 2.565 22 S HA 0.518 4.988 4.470 0.000 0.000 0.290 22 S C -1.026 173.805 174.600 0.385 0.000 1.150 22 S CA -0.499 57.861 58.200 0.266 0.000 1.058 22 S CB 1.682 64.970 63.200 0.147 0.000 1.032 22 S HN 0.728 nan 8.310 nan 0.000 0.510 23 c N 4.316 123.161 118.600 0.409 0.000 2.446 23 c HA 0.622 5.192 4.570 0.000 0.000 0.329 23 c C -0.797 173.448 174.090 0.259 0.000 1.166 23 c CA -0.651 55.855 56.329 0.294 0.000 1.341 23 c CB -0.116 42.485 42.510 0.151 0.000 1.970 23 c HN 0.981 nan 8.230 nan 0.000 0.452 24 R N 3.834 124.440 120.500 0.176 0.000 2.589 24 R HA 0.755 5.095 4.340 0.000 0.000 0.293 24 R C -0.460 175.921 176.300 0.136 0.000 0.963 24 R CA -0.378 55.809 56.100 0.146 0.000 0.905 24 R CB 1.355 31.710 30.300 0.092 0.000 1.144 24 R HN 0.888 nan 8.270 nan 0.000 0.459 25 C N -0.150 119.238 119.300 0.147 0.000 2.435 25 C HA 0.403 4.863 4.460 0.000 0.000 0.333 25 C C 1.823 176.865 174.990 0.087 0.000 1.202 25 C CA -0.894 58.195 59.018 0.118 0.000 1.830 25 C CB 1.508 29.336 27.740 0.147 0.000 2.326 25 C HN 0.981 nan 8.230 nan 0.000 0.507 26 S N 0.658 116.399 115.700 0.068 0.000 2.481 26 S HA 0.022 4.492 4.470 0.000 0.000 0.231 26 S C 0.397 175.026 174.600 0.048 0.000 0.996 26 S CA 0.642 58.873 58.200 0.051 0.000 0.942 26 S CB -0.486 62.739 63.200 0.042 0.000 0.768 26 S HN 1.035 nan 8.310 nan 0.000 0.520 27 Q N -0.416 119.423 119.800 0.065 0.000 2.630 27 Q HA 0.536 4.876 4.340 0.000 0.000 0.295 27 Q C -0.989 175.075 176.000 0.106 0.000 0.944 27 Q CA -0.908 54.934 55.803 0.065 0.000 0.766 27 Q CB 0.855 29.616 28.738 0.039 0.000 1.471 27 Q HN -0.017 nan 8.270 nan 0.000 0.416 28 S N 0.344 116.108 115.700 0.108 0.000 2.558 28 S HA 0.078 4.548 4.470 0.000 0.000 0.293 28 S C 0.714 175.455 174.600 0.234 0.000 1.292 28 S CA 0.001 58.293 58.200 0.153 0.000 1.063 28 S CB -0.229 63.050 63.200 0.131 0.000 0.831 28 S HN 0.564 nan 8.310 nan 0.000 0.499 29 I N 2.716 123.401 120.570 0.191 0.000 3.856 29 I HA 0.419 4.589 4.170 0.000 0.000 0.330 29 I C -0.523 175.592 176.117 -0.004 0.000 1.546 29 I CA -0.662 60.682 61.300 0.074 0.000 1.132 29 I CB 0.566 38.554 38.000 -0.019 0.000 1.157 29 I HN 0.200 nan 8.210 nan 0.000 0.440 30 V N 2.698 122.671 119.914 0.098 0.000 2.415 30 V HA 0.093 4.213 4.120 0.000 0.000 0.267 30 V C 0.771 176.899 176.094 0.056 0.000 1.042 30 V CA -0.028 62.310 62.300 0.065 0.000 1.000 30 V CB 0.341 32.213 31.823 0.081 0.000 1.015 30 V HN 0.423 nan 8.190 nan 0.000 0.478 31 K N 3.375 123.776 120.400 0.002 0.000 2.219 31 K HA 0.088 4.408 4.320 0.000 0.000 0.258 31 K C 1.549 178.200 176.600 0.084 0.000 1.008 31 K CA 0.400 56.710 56.287 0.038 0.000 0.928 31 K CB 0.703 33.288 32.500 0.141 0.000 0.983 31 K HN 0.786 nan 8.250 nan 0.000 0.484 32 S N 1.523 117.288 115.700 0.110 0.000 2.465 32 S HA -0.215 4.255 4.470 0.000 0.000 0.241 32 S C 1.176 175.781 174.600 0.009 0.000 1.000 32 S CA 1.615 59.855 58.200 0.066 0.000 0.964 32 S CB -0.799 62.444 63.200 0.073 0.000 0.763 32 S HN 0.844 nan 8.310 nan 0.000 0.512 33 N N 0.288 118.985 118.700 -0.005 0.000 2.461 33 N HA 0.278 5.018 4.740 0.000 0.000 0.188 33 N C 1.294 176.589 175.510 -0.358 0.000 1.134 33 N CA 0.343 53.333 53.050 -0.099 0.000 0.878 33 N CB -0.073 38.413 38.487 -0.001 0.000 0.972 33 N HN 0.547 nan 8.380 nan 0.000 0.456 34 G N 0.245 108.885 108.800 -0.266 0.000 2.195 34 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 34 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 34 G C -0.363 174.377 174.900 -0.268 0.000 0.990 34 G CA -0.131 44.795 45.100 -0.289 0.000 0.639 34 G HN 0.512 nan 8.290 nan 0.000 0.514 35 H N 0.368 119.435 119.070 -0.006 0.000 2.525 35 H HA 0.689 5.245 4.556 0.001 0.000 0.340 35 H C -0.449 174.705 175.328 -0.290 0.000 1.168 35 H CA 0.148 56.084 56.048 -0.188 0.000 1.247 35 H CB 1.449 31.025 29.762 -0.309 0.000 1.568 35 H HN 0.061 nan 8.280 nan 0.000 0.536 36 T N 2.935 117.309 114.554 -0.300 0.000 2.842 36 T HA 0.182 4.532 4.350 0.000 0.000 0.308 36 T C -0.151 174.275 174.700 -0.456 0.000 1.041 36 T CA -0.528 61.419 62.100 -0.256 0.000 0.964 36 T CB -0.341 68.474 68.868 -0.089 0.000 0.972 36 T HN 0.378 nan 8.240 nan 0.000 0.460 37 Y N 2.927 123.137 120.300 -0.151 0.000 2.903 37 Y HA 0.381 4.930 4.550 -0.000 0.000 0.387 37 Y C 0.346 176.091 175.900 -0.260 0.000 1.189 37 Y CA -0.812 57.191 58.100 -0.161 0.000 1.856 37 Y CB -0.153 38.208 38.460 -0.166 0.000 1.917 37 Y HN 0.485 nan 8.280 nan 0.000 0.448 38 L N 1.898 122.952 121.223 -0.281 0.000 2.281 38 L HA 0.354 4.694 4.340 0.000 0.000 0.285 38 L C -0.557 176.172 176.870 -0.234 0.000 1.074 38 L CA -0.049 54.540 54.840 -0.419 0.000 0.817 38 L CB 0.487 42.033 42.059 -0.855 0.000 1.168 38 L HN 0.234 nan 8.230 nan 0.000 0.434 39 E N 3.469 123.570 120.200 -0.166 0.000 2.244 39 E HA 0.483 4.833 4.350 0.000 0.000 0.266 39 E C -1.783 174.693 176.600 -0.206 0.000 0.914 39 E CA -0.064 56.297 56.400 -0.066 0.000 0.794 39 E CB 1.244 30.986 29.700 0.069 0.000 1.210 39 E HN 0.396 nan 8.360 nan 0.000 0.414 40 W N 1.673 122.940 121.300 -0.056 0.000 2.532 40 W HA 0.458 5.118 4.660 0.000 0.000 0.321 40 W C -0.865 175.560 176.519 -0.158 0.000 1.037 40 W CA -0.500 56.878 57.345 0.054 0.000 1.220 40 W CB 0.883 30.422 29.460 0.132 0.000 1.361 40 W HN 0.434 nan 8.180 nan 0.000 0.468 41 Y N 3.064 123.592 120.300 0.380 0.000 2.446 41 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 41 Y C -0.235 175.765 175.900 0.167 0.000 1.055 41 Y CA -1.289 56.938 58.100 0.212 0.000 1.101 41 Y CB 1.505 40.065 38.460 0.168 0.000 1.221 41 Y HN 0.172 nan 8.280 nan 0.000 0.460 42 L N 3.371 124.654 121.223 0.100 0.000 2.305 42 L HA 0.482 4.822 4.340 0.000 0.000 0.284 42 L C -0.912 175.941 176.870 -0.028 0.000 1.013 42 L CA -0.547 54.172 54.840 -0.203 0.000 0.819 42 L CB 1.514 43.318 42.059 -0.426 0.000 1.227 42 L HN 0.698 nan 8.230 nan 0.000 0.417 43 Q N 4.448 124.255 119.800 0.011 0.000 2.348 43 Q HA 0.416 4.756 4.340 0.000 0.000 0.265 43 Q C -1.151 174.861 176.000 0.019 0.000 0.998 43 Q CA -0.650 55.191 55.803 0.064 0.000 0.831 43 Q CB 1.148 29.998 28.738 0.187 0.000 1.251 43 Q HN 0.668 nan 8.270 nan 0.000 0.456 44 K N 4.453 124.858 120.400 0.009 0.000 2.118 44 K HA 0.456 4.776 4.320 0.000 0.000 0.267 44 K C -2.330 174.287 176.600 0.028 0.000 0.991 44 K CA -1.851 54.446 56.287 0.016 0.000 0.916 44 K CB 0.931 33.439 32.500 0.013 0.000 1.041 44 K HN 0.463 nan 8.250 nan 0.000 0.455 45 P HA -0.069 nan 4.420 nan 0.000 0.269 45 P C 0.611 177.924 177.300 0.023 0.000 1.209 45 P CA 0.500 63.621 63.100 0.035 0.000 0.776 45 P CB 0.629 32.353 31.700 0.039 0.000 0.876 46 G N 1.692 110.503 108.800 0.019 0.000 2.257 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 46 G C 0.342 175.245 174.900 0.005 0.000 0.984 46 G CA 0.097 45.203 45.100 0.010 0.000 0.626 46 G HN 0.660 nan 8.290 nan 0.000 0.540 47 R N 0.142 120.646 120.500 0.006 0.000 2.902 47 R HA 0.657 4.997 4.340 0.000 0.000 0.258 47 R C 0.347 176.642 176.300 -0.008 0.000 1.071 47 R CA -0.003 56.097 56.100 0.001 0.000 1.024 47 R CB 1.504 31.808 30.300 0.006 0.000 1.184 47 R HN 0.428 nan 8.270 nan 0.000 0.492 48 S N 0.661 116.351 115.700 -0.017 0.000 2.646 48 S HA 0.448 4.918 4.470 0.000 0.000 0.276 48 S C -2.386 172.200 174.600 -0.024 0.000 1.222 48 S CA -1.358 56.819 58.200 -0.039 0.000 1.014 48 S CB 1.008 64.178 63.200 -0.049 0.000 0.991 48 S HN 0.263 nan 8.310 nan 0.000 0.533 49 P HA 0.290 nan 4.420 nan 0.000 0.267 49 P C -0.854 176.502 177.300 0.093 0.000 1.200 49 P CA -0.140 62.971 63.100 0.018 0.000 0.772 49 P CB 0.286 31.921 31.700 -0.109 0.000 0.855 50 K N 2.844 123.337 120.400 0.155 0.000 2.345 50 K HA 0.463 4.783 4.320 0.000 0.000 0.255 50 K C -1.444 175.199 176.600 0.072 0.000 0.934 50 K CA -0.949 55.405 56.287 0.112 0.000 0.801 50 K CB 0.697 33.222 32.500 0.042 0.000 1.137 50 K HN 0.202 nan 8.250 nan 0.000 0.424 51 L N 5.889 127.043 121.223 -0.116 0.000 2.410 51 L HA 0.254 4.594 4.340 0.000 0.000 0.273 51 L C -0.318 176.406 176.870 -0.244 0.000 1.144 51 L CA 0.523 55.043 54.840 -0.533 0.000 0.863 51 L CB 0.082 41.609 42.059 -0.886 0.000 1.140 51 L HN 0.950 nan 8.230 nan 0.000 0.463 52 L N 5.112 126.212 121.223 -0.205 0.000 2.515 52 L HA 0.314 4.654 4.340 0.000 0.000 0.202 52 L C -0.088 176.812 176.870 0.050 0.000 1.056 52 L CA -0.018 54.775 54.840 -0.079 0.000 0.847 52 L CB 0.213 42.164 42.059 -0.180 0.000 1.131 52 L HN 0.428 nan 8.230 nan 0.000 0.484 53 I N -0.065 120.548 120.570 0.072 0.000 2.582 53 I HA 0.297 4.467 4.170 0.000 0.000 0.292 53 I C -1.033 175.154 176.117 0.117 0.000 1.066 53 I CA -0.690 60.685 61.300 0.124 0.000 1.053 53 I CB 1.747 39.899 38.000 0.252 0.000 1.241 53 I HN 0.014 nan 8.210 nan 0.000 0.421 54 Y N 2.412 122.726 120.300 0.022 0.000 2.545 54 Y HA 0.585 5.134 4.550 -0.000 0.000 0.348 54 Y C 0.195 176.085 175.900 -0.016 0.000 1.002 54 Y CA -1.539 56.548 58.100 -0.021 0.000 1.039 54 Y CB 1.338 39.778 38.460 -0.033 0.000 1.271 54 Y HN 0.578 nan 8.280 nan 0.000 0.467 55 K N 2.748 123.167 120.400 0.032 0.000 3.257 55 K HA -0.230 4.090 4.320 0.000 0.000 0.270 55 K C 0.191 176.704 176.600 -0.145 0.000 0.984 55 K CA 0.838 57.044 56.287 -0.134 0.000 0.739 55 K CB -1.436 30.983 32.500 -0.136 0.000 1.351 55 K HN 0.918 nan 8.250 nan 0.000 0.463 56 V N -3.510 116.346 119.914 -0.096 0.000 0.473 56 V HA -0.458 3.662 4.120 0.000 0.000 0.092 56 V C 1.210 177.357 176.094 0.089 0.000 2.433 56 V CA 2.624 64.939 62.300 0.025 0.000 3.661 56 V CB -1.455 30.425 31.823 0.096 0.000 0.941 56 V HN 0.835 nan 8.190 nan 0.000 0.987 57 S N -1.060 114.621 115.700 -0.031 0.000 2.787 57 S HA 0.306 4.776 4.470 0.000 0.000 0.255 57 S C -0.030 174.487 174.600 -0.140 0.000 1.051 57 S CA 0.339 58.517 58.200 -0.037 0.000 1.124 57 S CB 0.179 63.368 63.200 -0.017 0.000 1.104 57 S HN 0.766 nan 8.310 nan 0.000 0.623 58 N N 2.124 120.622 118.700 -0.336 0.000 2.422 58 N HA 0.405 5.145 4.740 0.000 0.000 0.266 58 N C -0.671 174.580 175.510 -0.433 0.000 1.007 58 N CA -0.497 52.243 53.050 -0.516 0.000 0.941 58 N CB 0.837 38.737 38.487 -0.979 0.000 1.115 58 N HN 0.191 nan 8.380 nan 0.000 0.492 59 R N 1.773 122.188 120.500 -0.142 0.000 2.449 59 R HA 0.105 4.445 4.340 0.000 0.000 0.296 59 R C -0.404 176.009 176.300 0.189 0.000 1.047 59 R CA -0.274 55.844 56.100 0.029 0.000 1.018 59 R CB 0.202 30.529 30.300 0.045 0.000 0.962 59 R HN 0.457 nan 8.270 nan 0.000 0.428 60 F N 2.272 122.302 119.950 0.133 0.000 2.496 60 F HA 0.053 4.580 4.527 0.000 0.000 0.344 60 F C 0.290 176.145 175.800 0.091 0.000 1.155 60 F CA 0.054 58.182 58.000 0.213 0.000 1.302 60 F CB 0.836 39.906 39.000 0.116 0.000 1.159 60 F HN 0.422 nan 8.300 nan 0.000 0.595 61 S N 3.113 118.396 115.700 -0.695 0.000 2.593 61 S HA 0.331 4.801 4.470 0.000 0.000 0.300 61 S C 1.012 175.377 174.600 -0.392 0.000 1.267 61 S CA 0.943 58.833 58.200 -0.517 0.000 1.065 61 S CB -0.098 62.745 63.200 -0.594 0.000 0.807 61 S HN 1.335 nan 8.310 nan 0.000 0.499 62 G N 1.920 110.612 108.800 -0.179 0.000 2.253 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 62 G C 0.177 175.057 174.900 -0.033 0.000 0.998 62 G CA 0.018 45.061 45.100 -0.095 0.000 0.621 62 G HN 0.764 nan 8.290 nan 0.000 0.524 63 V N 3.518 123.418 119.914 -0.023 0.000 2.470 63 V HA 0.378 4.498 4.120 0.000 0.000 0.276 63 V C -1.095 175.053 176.094 0.090 0.000 1.040 63 V CA -0.938 61.363 62.300 0.001 0.000 1.008 63 V CB 1.041 32.842 31.823 -0.036 0.000 0.990 63 V HN 0.205 nan 8.190 nan 0.000 0.477 64 P HA 0.097 nan 4.420 nan 0.000 0.270 64 P C 0.473 177.906 177.300 0.222 0.000 1.223 64 P CA -0.220 63.001 63.100 0.201 0.000 0.785 64 P CB 0.574 32.421 31.700 0.244 0.000 0.923 65 D N 0.807 121.276 120.400 0.114 0.000 2.309 65 D HA -0.142 4.498 4.640 0.000 0.000 0.212 65 D C 1.835 178.163 176.300 0.046 0.000 0.968 65 D CA 0.897 54.940 54.000 0.072 0.000 0.882 65 D CB -0.099 40.720 40.800 0.030 0.000 0.918 65 D HN 0.490 nan 8.370 nan 0.000 0.503 66 R N -0.205 120.304 120.500 0.016 0.000 2.148 66 R HA -0.075 4.265 4.340 0.000 0.000 0.227 66 R C 0.424 176.591 176.300 -0.222 0.000 1.103 66 R CA 0.459 56.479 56.100 -0.133 0.000 0.983 66 R CB -0.608 29.557 30.300 -0.225 0.000 0.874 66 R HN 0.000 nan 8.270 nan 0.000 0.451 67 F N 2.536 122.470 119.950 -0.027 0.000 2.445 67 F HA 0.210 4.737 4.527 -0.000 0.000 0.359 67 F C 0.452 176.218 175.800 -0.056 0.000 1.101 67 F CA -0.177 57.795 58.000 -0.046 0.000 1.177 67 F CB 1.276 40.276 39.000 -0.001 0.000 1.110 67 F HN 0.114 nan 8.300 nan 0.000 0.522 68 S N 1.807 117.540 115.700 0.056 0.000 2.569 68 S HA 0.896 5.366 4.470 0.000 0.000 0.280 68 S C -0.563 174.021 174.600 -0.027 0.000 1.111 68 S CA -0.859 57.351 58.200 0.017 0.000 0.887 68 S CB 1.773 64.968 63.200 -0.009 0.000 1.095 68 S HN 0.841 nan 8.310 nan 0.000 0.476 69 G N 0.801 109.609 108.800 0.014 0.000 2.416 69 G HA2 0.648 4.608 3.960 0.000 0.000 0.329 69 G HA3 0.648 4.608 3.960 0.000 0.000 0.329 69 G C -0.803 174.157 174.900 0.100 0.000 1.173 69 G CA -0.725 44.416 45.100 0.069 0.000 0.929 69 G HN 0.882 nan 8.290 nan 0.000 0.475 70 S N -1.062 114.729 115.700 0.151 0.000 2.704 70 S HA 0.988 5.458 4.470 0.000 0.000 0.296 70 S C 0.113 174.859 174.600 0.243 0.000 1.138 70 S CA -0.129 58.154 58.200 0.138 0.000 0.875 70 S CB 1.959 65.197 63.200 0.063 0.000 1.151 70 S HN 2.090 nan 8.310 nan 0.000 0.500 71 G N 0.104 108.985 108.800 0.134 0.000 2.357 71 G HA2 0.360 4.320 3.960 0.000 0.000 0.643 71 G HA3 0.360 4.320 3.960 0.000 0.000 0.643 71 G C -0.082 174.770 174.900 -0.079 0.000 1.358 71 G CA 0.461 45.526 45.100 -0.058 0.000 0.986 71 G HN 1.518 nan 8.290 nan 0.000 0.620 72 S N -2.064 113.363 115.700 -0.455 0.000 4.257 72 S HA 0.470 4.940 4.470 0.000 0.000 0.208 72 S C 1.868 176.347 174.600 -0.202 0.000 1.152 72 S CA 1.292 59.410 58.200 -0.137 0.000 1.110 72 S CB -0.190 62.975 63.200 -0.057 0.000 1.434 72 S HN 2.145 nan 8.310 nan 0.000 0.509 73 G N 2.091 110.703 108.800 -0.313 0.000 2.535 73 G HA2 0.280 4.240 3.960 0.000 0.000 0.210 73 G HA3 0.280 4.240 3.960 0.000 0.000 0.210 73 G C 1.168 175.994 174.900 -0.123 0.000 1.593 73 G CA 1.564 46.579 45.100 -0.142 0.000 0.948 73 G HN 1.008 nan 8.290 nan 0.000 0.476 74 T N -2.527 111.936 114.554 -0.151 0.000 3.084 74 T HA 0.309 4.659 4.350 0.000 0.000 0.270 74 T C -0.477 174.151 174.700 -0.120 0.000 1.008 74 T CA 0.049 62.124 62.100 -0.042 0.000 0.900 74 T CB 0.678 69.556 68.868 0.016 0.000 1.084 74 T HN 0.170 nan 8.240 nan 0.000 0.538 75 D N 0.414 120.567 120.400 -0.412 0.000 2.593 75 D HA 0.561 5.201 4.640 0.000 0.000 0.251 75 D C -1.540 174.417 176.300 -0.571 0.000 1.140 75 D CA -0.671 53.150 54.000 -0.298 0.000 0.855 75 D CB 0.963 41.676 40.800 -0.146 0.000 1.267 75 D HN 0.141 nan 8.370 nan 0.000 0.532 76 F N 1.200 121.232 119.950 0.135 0.000 2.551 76 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 76 F C 0.328 176.339 175.800 0.351 0.000 1.089 76 F CA -0.658 57.473 58.000 0.219 0.000 0.915 76 F CB 2.601 41.729 39.000 0.212 0.000 1.186 76 F HN -0.004 nan 8.300 nan 0.000 0.456 77 T N 3.784 118.611 114.554 0.455 0.000 2.841 77 T HA 0.483 4.833 4.350 0.000 0.000 0.285 77 T C -1.277 173.430 174.700 0.012 0.000 0.991 77 T CA -0.473 61.762 62.100 0.225 0.000 0.966 77 T CB 1.566 70.478 68.868 0.075 0.000 0.962 77 T HN 0.408 nan 8.240 nan 0.000 0.438 78 L N 4.094 125.034 121.223 -0.471 0.000 2.275 78 L HA 0.600 4.940 4.340 0.000 0.000 0.288 78 L C -0.267 176.346 176.870 -0.429 0.000 1.046 78 L CA -0.176 54.209 54.840 -0.758 0.000 0.805 78 L CB 0.450 41.550 42.059 -1.598 0.000 1.193 78 L HN 0.532 nan 8.230 nan 0.000 0.426 79 R N 5.668 126.002 120.500 -0.278 0.000 2.514 79 R HA 0.645 4.985 4.340 0.000 0.000 0.301 79 R C -1.099 175.045 176.300 -0.259 0.000 0.962 79 R CA -0.616 55.345 56.100 -0.230 0.000 0.882 79 R CB 1.694 31.903 30.300 -0.151 0.000 1.143 79 R HN 0.597 nan 8.270 nan 0.000 0.452 80 I N 1.996 122.378 120.570 -0.312 0.000 2.354 80 I HA 0.176 4.346 4.170 0.000 0.000 0.286 80 I C 0.116 176.058 176.117 -0.291 0.000 1.007 80 I CA -0.573 60.479 61.300 -0.414 0.000 1.167 80 I CB 1.817 39.487 38.000 -0.550 0.000 1.320 80 I HN 0.612 nan 8.210 nan 0.000 0.458 81 S N 6.522 122.070 115.700 -0.253 0.000 2.489 81 S HA 0.475 4.945 4.470 0.000 0.000 0.277 81 S C 0.273 174.761 174.600 -0.185 0.000 1.230 81 S CA -0.606 57.490 58.200 -0.174 0.000 1.053 81 S CB 0.980 64.103 63.200 -0.128 0.000 0.955 81 S HN 0.780 nan 8.310 nan 0.000 0.488 82 R N 1.536 121.950 120.500 -0.143 0.000 2.496 82 R HA -0.106 4.234 4.340 0.000 0.000 0.326 82 R C -1.258 174.953 176.300 -0.148 0.000 1.032 82 R CA 0.140 56.168 56.100 -0.120 0.000 0.827 82 R CB -1.800 28.442 30.300 -0.096 0.000 2.368 82 R HN 0.673 nan 8.270 nan 0.000 0.490 83 V N 4.575 124.410 119.914 -0.132 0.000 2.614 83 V HA 0.175 4.295 4.120 0.000 0.000 0.291 83 V C 0.856 176.915 176.094 -0.059 0.000 1.049 83 V CA 0.195 62.424 62.300 -0.118 0.000 1.038 83 V CB 1.450 33.220 31.823 -0.087 0.000 0.980 83 V HN 0.462 nan 8.190 nan 0.000 0.481 84 E N 2.879 123.062 120.200 -0.029 0.000 2.264 84 E HA 0.565 4.915 4.350 0.000 0.000 0.260 84 E C 1.008 177.628 176.600 0.034 0.000 0.961 84 E CA -0.388 56.015 56.400 0.005 0.000 0.834 84 E CB 1.573 31.284 29.700 0.019 0.000 1.230 84 E HN 0.525 nan 8.360 nan 0.000 0.412 85 A N 1.069 123.906 122.820 0.028 0.000 1.972 85 A HA -0.204 4.117 4.320 0.000 0.000 0.219 85 A C 1.671 179.289 177.584 0.057 0.000 1.169 85 A CA 1.774 53.830 52.037 0.032 0.000 0.635 85 A CB -0.578 18.429 19.000 0.012 0.000 0.810 85 A HN 0.649 nan 8.150 nan 0.000 0.446 86 E N 0.128 120.369 120.200 0.068 0.000 2.409 86 E HA -0.185 4.166 4.350 0.000 0.000 0.198 86 E C 0.054 176.738 176.600 0.141 0.000 1.024 86 E CA 1.230 57.683 56.400 0.088 0.000 0.861 86 E CB -0.429 29.321 29.700 0.083 0.000 0.788 86 E HN 0.538 nan 8.360 nan 0.000 0.521 87 D N 0.997 121.507 120.400 0.183 0.000 2.349 87 D HA 0.128 4.768 4.640 0.000 0.000 0.215 87 D C 0.645 177.130 176.300 0.308 0.000 1.016 87 D CA 0.138 54.327 54.000 0.316 0.000 0.870 87 D CB 0.214 41.193 40.800 0.297 0.000 0.917 87 D HN 0.222 nan 8.370 nan 0.000 0.524 88 L N 0.227 121.563 121.223 0.188 0.000 2.397 88 L HA 0.487 4.827 4.340 0.000 0.000 0.271 88 L C 1.264 178.215 176.870 0.135 0.000 1.148 88 L CA 0.033 54.980 54.840 0.178 0.000 0.825 88 L CB 1.173 43.296 42.059 0.107 0.000 1.117 88 L HN 0.077 nan 8.230 nan 0.000 0.456 89 G N 1.747 110.638 108.800 0.153 0.000 2.373 89 G HA2 0.160 4.120 3.960 0.000 0.000 0.250 89 G HA3 0.160 4.120 3.960 0.000 0.000 0.250 89 G C -1.764 173.191 174.900 0.091 0.000 1.304 89 G CA -0.755 44.387 45.100 0.070 0.000 0.948 89 G HN 0.324 nan 8.290 nan 0.000 0.474 90 V N 0.994 120.906 119.914 -0.003 0.000 2.384 90 V HA 0.570 4.690 4.120 0.000 0.000 0.287 90 V C -1.041 174.987 176.094 -0.111 0.000 1.020 90 V CA -0.615 61.671 62.300 -0.024 0.000 0.850 90 V CB 0.950 32.720 31.823 -0.089 0.000 0.987 90 V HN 0.541 nan 8.190 nan 0.000 0.436 91 Y N 4.270 124.564 120.300 -0.011 0.000 2.326 91 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 91 Y C -0.344 175.617 175.900 0.101 0.000 1.023 91 Y CA -0.480 57.720 58.100 0.167 0.000 1.143 91 Y CB 1.011 39.617 38.460 0.243 0.000 1.183 91 Y HN 0.531 nan 8.280 nan 0.000 0.485 92 Y N 2.096 122.701 120.300 0.508 0.000 2.341 92 Y HA 0.451 5.001 4.550 -0.000 0.000 0.338 92 Y C 0.263 176.380 175.900 0.363 0.000 0.965 92 Y CA -1.415 56.938 58.100 0.421 0.000 1.108 92 Y CB 1.069 39.749 38.460 0.367 0.000 1.180 92 Y HN 0.734 nan 8.280 nan 0.000 0.458 93 c N 1.926 120.616 118.600 0.150 0.000 2.443 93 c HA 0.795 5.365 4.570 0.000 0.000 0.369 93 c C -0.536 173.572 174.090 0.031 0.000 1.241 93 c CA -1.097 55.001 56.329 -0.384 0.000 2.413 93 c CB 0.132 42.063 42.510 -0.965 0.000 2.451 93 c HN 0.818 nan 8.230 nan 0.000 0.595 94 F N 2.203 121.971 119.950 -0.304 0.000 2.604 94 F HA 0.541 5.068 4.527 0.001 0.000 0.316 94 F C -0.989 174.603 175.800 -0.347 0.000 1.136 94 F CA -0.494 57.294 58.000 -0.353 0.000 0.989 94 F CB 1.489 40.272 39.000 -0.362 0.000 1.258 94 F HN 0.848 nan 8.300 nan 0.000 0.451 95 Q N 3.905 123.065 119.800 -1.066 0.000 2.307 95 Q HA 0.637 4.978 4.340 0.000 0.000 0.262 95 Q C -0.279 174.960 176.000 -1.267 0.000 0.961 95 Q CA -0.509 54.759 55.803 -0.891 0.000 0.882 95 Q CB 1.767 30.234 28.738 -0.452 0.000 1.264 95 Q HN 0.852 nan 8.270 nan 0.000 0.446 96 G N 1.673 109.937 108.800 -0.894 0.000 3.605 96 G HA2 0.110 4.070 3.960 0.000 0.000 0.277 96 G HA3 0.110 4.070 3.960 0.000 0.000 0.277 96 G C 0.316 175.022 174.900 -0.323 0.000 1.093 96 G CA -0.184 44.445 45.100 -0.785 0.000 0.821 96 G HN 0.603 nan 8.290 nan 0.000 0.532 97 S N 0.189 115.776 115.700 -0.190 0.000 2.425 97 S HA 0.107 4.577 4.470 0.000 0.000 0.225 97 S C 0.450 174.869 174.600 -0.302 0.000 1.024 97 S CA 0.411 58.482 58.200 -0.215 0.000 0.951 97 S CB 0.065 63.039 63.200 -0.376 0.000 0.796 97 S HN 0.458 nan 8.310 nan 0.000 0.498 98 H N -0.469 118.689 119.070 0.146 0.000 2.759 98 H HA 0.424 4.980 4.556 0.001 0.000 0.354 98 H C -0.790 174.578 175.328 0.066 0.000 1.074 98 H CA -0.896 55.211 56.048 0.099 0.000 1.226 98 H CB 0.820 30.602 29.762 0.035 0.000 1.648 98 H HN 0.072 nan 8.280 nan 0.000 0.529 99 I N 4.953 125.545 120.570 0.038 0.000 2.529 99 I HA 0.098 4.268 4.170 0.000 0.000 0.284 99 I C -1.421 174.607 176.117 -0.149 0.000 1.082 99 I CA -1.392 59.733 61.300 -0.292 0.000 1.406 99 I CB 0.538 38.297 38.000 -0.403 0.000 1.405 99 I HN 0.350 nan 8.210 nan 0.000 0.548 100 P HA 0.045 nan 4.420 nan 0.000 0.275 100 P C -1.131 176.093 177.300 -0.127 0.000 1.227 100 P CA -0.387 62.568 63.100 -0.242 0.000 0.781 100 P CB 0.424 32.054 31.700 -0.115 0.000 0.906 101 W N 1.918 123.192 121.300 -0.045 0.000 2.190 101 W HA 0.274 4.934 4.660 -0.001 0.000 0.330 101 W C 0.663 177.092 176.519 -0.151 0.000 1.299 101 W CA 0.002 57.241 57.345 -0.176 0.000 1.215 101 W CB 0.045 29.465 29.460 -0.067 0.000 1.147 101 W HN 0.334 nan 8.180 nan 0.000 0.563 102 T N 0.036 114.507 114.554 -0.140 0.000 2.900 102 T HA 0.724 5.074 4.350 0.000 0.000 0.295 102 T C -1.076 173.514 174.700 -0.184 0.000 1.044 102 T CA -0.782 61.297 62.100 -0.036 0.000 0.995 102 T CB 1.640 70.515 68.868 0.011 0.000 1.072 102 T HN 0.039 nan 8.240 nan 0.000 0.473 103 F N 0.662 120.692 119.950 0.134 0.000 2.458 103 F HA 0.679 5.206 4.527 0.001 0.000 0.330 103 F C 1.310 177.192 175.800 0.138 0.000 1.082 103 F CA -0.528 57.576 58.000 0.174 0.000 0.995 103 F CB 1.479 40.563 39.000 0.140 0.000 1.170 103 F HN 1.013 nan 8.300 nan 0.000 0.478 104 G N 0.372 109.368 108.800 0.326 0.000 2.667 104 G HA2 0.351 4.311 3.960 0.000 0.000 0.250 104 G HA3 0.351 4.311 3.960 0.000 0.000 0.250 104 G C 0.960 176.086 174.900 0.377 0.000 1.212 104 G CA -0.200 45.062 45.100 0.269 0.000 0.874 104 G HN 0.946 nan 8.290 nan 0.000 0.561 105 G N -1.339 107.618 108.800 0.261 0.000 2.813 105 G HA2 0.500 4.460 3.960 0.000 0.000 0.209 105 G HA3 0.500 4.460 3.960 0.000 0.000 0.209 105 G C 0.921 175.934 174.900 0.187 0.000 1.150 105 G CA 0.870 46.119 45.100 0.248 0.000 0.785 105 G HN 1.955 nan 8.290 nan 0.000 0.535 106 G N -1.669 107.160 108.800 0.048 0.000 2.712 106 G HA2 0.175 4.135 3.960 0.000 0.000 0.686 106 G HA3 0.175 4.135 3.960 0.000 0.000 0.686 106 G C -0.659 174.180 174.900 -0.101 0.000 1.181 106 G CA -0.385 44.488 45.100 -0.378 0.000 0.762 106 G HN 0.564 nan 8.290 nan 0.000 0.641 107 T N 2.164 116.692 114.554 -0.045 0.000 2.881 107 T HA 0.500 4.850 4.350 0.000 0.000 0.291 107 T C 0.073 174.831 174.700 0.096 0.000 0.990 107 T CA -0.641 61.497 62.100 0.065 0.000 0.976 107 T CB 1.639 70.587 68.868 0.133 0.000 0.970 107 T HN 0.636 nan 8.240 nan 0.000 0.438 108 K N 3.352 123.796 120.400 0.074 0.000 2.262 108 K HA 0.390 4.710 4.320 0.000 0.000 0.282 108 K C -0.807 175.874 176.600 0.136 0.000 1.066 108 K CA -0.720 55.630 56.287 0.105 0.000 0.901 108 K CB 0.498 33.042 32.500 0.074 0.000 1.089 108 K HN 0.332 nan 8.250 nan 0.000 0.476 109 L N 4.572 125.919 121.223 0.206 0.000 2.265 109 L HA 0.272 4.612 4.340 0.000 0.000 0.288 109 L C -0.855 176.111 176.870 0.160 0.000 1.058 109 L CA 0.350 55.294 54.840 0.173 0.000 0.809 109 L CB 0.976 43.181 42.059 0.243 0.000 1.179 109 L HN 0.607 nan 8.230 nan 0.000 0.429 110 E N 1.871 122.152 120.200 0.136 0.000 2.312 110 E HA 0.528 4.879 4.350 0.000 0.000 0.267 110 E C -0.927 175.752 176.600 0.131 0.000 0.894 110 E CA -0.800 55.694 56.400 0.157 0.000 0.773 110 E CB 1.728 31.568 29.700 0.233 0.000 1.241 110 E HN 0.652 nan 8.360 nan 0.000 0.432 111 S N 1.509 117.272 115.700 0.106 0.000 2.562 111 S HA 0.337 4.807 4.470 0.000 0.000 0.275 111 S C -0.074 174.575 174.600 0.083 0.000 1.281 111 S CA -0.894 57.340 58.200 0.058 0.000 1.045 111 S CB 0.937 64.135 63.200 -0.004 0.000 0.962 111 S HN 0.293 nan 8.310 nan 0.000 0.503 112 K N 1.923 122.348 120.400 0.041 0.000 2.218 112 K HA 0.390 4.710 4.320 0.000 0.000 0.276 112 K C 0.302 176.750 176.600 -0.254 0.000 1.022 112 K CA -0.373 55.909 56.287 -0.008 0.000 0.946 112 K CB 0.870 33.405 32.500 0.058 0.000 1.000 112 K HN 0.880 nan 8.250 nan 0.000 0.468 113 R N -0.109 120.006 120.500 -0.642 0.000 2.846 113 R HA 0.622 4.962 4.340 0.000 0.000 0.263 113 R C -1.099 174.958 176.300 -0.405 0.000 1.080 113 R CA -1.036 54.759 56.100 -0.508 0.000 0.961 113 R CB 0.605 30.588 30.300 -0.528 0.000 1.231 113 R HN 0.456 nan 8.270 nan 0.000 0.465 114 A N 1.002 123.711 122.820 -0.185 0.000 2.445 114 A HA 0.191 4.511 4.320 0.000 0.000 0.242 114 A C -0.698 176.934 177.584 0.080 0.000 1.075 114 A CA -0.146 51.876 52.037 -0.024 0.000 0.777 114 A CB -0.255 18.744 19.000 -0.001 0.000 1.013 114 A HN 0.655 nan 8.150 nan 0.000 0.493 115 D N 0.625 121.160 120.400 0.224 0.000 2.455 115 D HA 0.426 5.066 4.640 0.000 0.000 0.241 115 D C 0.142 176.578 176.300 0.228 0.000 1.138 115 D CA 1.528 55.730 54.000 0.335 0.000 0.877 115 D CB 0.760 41.726 40.800 0.277 0.000 1.187 115 D HN 0.745 nan 8.370 nan 0.000 0.451 116 A N 1.400 124.383 122.820 0.271 0.000 2.359 116 A HA 0.699 5.019 4.320 0.000 0.000 0.303 116 A C -0.310 177.398 177.584 0.205 0.000 1.066 116 A CA -0.767 51.391 52.037 0.201 0.000 0.730 116 A CB 1.342 20.456 19.000 0.191 0.000 1.211 116 A HN 0.578 nan 8.150 nan 0.000 0.439 117 A N 4.172 127.070 122.820 0.130 0.000 2.425 117 A HA 0.649 4.969 4.320 0.000 0.000 0.249 117 A C -2.089 175.573 177.584 0.130 0.000 1.084 117 A CA -1.073 51.016 52.037 0.087 0.000 0.781 117 A CB -0.415 18.610 19.000 0.042 0.000 1.019 117 A HN 0.621 nan 8.150 nan 0.000 0.490 118 P HA 0.172 nan 4.420 nan 0.000 0.274 118 P C -0.392 176.967 177.300 0.097 0.000 1.231 118 P CA -0.003 63.199 63.100 0.169 0.000 0.790 118 P CB 0.486 32.205 31.700 0.031 0.000 0.951 119 T N 1.637 116.265 114.554 0.122 0.000 2.729 119 T HA 0.282 4.632 4.350 0.000 0.000 0.296 119 T C 0.120 174.872 174.700 0.088 0.000 0.928 119 T CA -0.218 61.933 62.100 0.086 0.000 1.045 119 T CB 0.065 68.985 68.868 0.088 0.000 0.902 119 T HN 0.081 nan 8.240 nan 0.000 0.500 120 V N 3.774 123.713 119.914 0.040 0.000 2.435 120 V HA 0.561 4.682 4.120 0.000 0.000 0.290 120 V C 0.095 176.190 176.094 0.002 0.000 1.030 120 V CA -0.669 61.640 62.300 0.016 0.000 0.881 120 V CB 1.736 33.527 31.823 -0.054 0.000 0.983 120 V HN 0.896 nan 8.190 nan 0.000 0.445 121 S N 4.986 120.696 115.700 0.018 0.000 2.557 121 S HA 0.665 5.135 4.470 0.000 0.000 0.291 121 S C -0.633 173.807 174.600 -0.266 0.000 1.116 121 S CA -0.384 57.746 58.200 -0.116 0.000 0.992 121 S CB 1.809 65.046 63.200 0.061 0.000 1.028 121 S HN 0.680 nan 8.310 nan 0.000 0.484 122 I N 2.967 123.282 120.570 -0.426 0.000 2.493 122 I HA 0.649 4.819 4.170 0.000 0.000 0.298 122 I C -1.801 173.920 176.117 -0.660 0.000 0.998 122 I CA -1.058 60.066 61.300 -0.294 0.000 1.137 122 I CB 0.913 38.933 38.000 0.033 0.000 1.310 122 I HN 0.550 nan 8.210 nan 0.000 0.445 123 F N 6.722 126.641 119.950 -0.052 0.000 2.539 123 F HA 0.525 5.052 4.527 0.000 0.000 0.318 123 F C -2.291 173.301 175.800 -0.346 0.000 1.135 123 F CA -2.190 55.685 58.000 -0.208 0.000 0.915 123 F CB 1.358 40.251 39.000 -0.177 0.000 1.176 123 F HN 0.257 nan 8.300 nan 0.000 0.440 124 P HA 0.181 nan 4.420 nan 0.000 0.272 124 P C -2.576 174.544 177.300 -0.299 0.000 1.240 124 P CA -1.169 61.538 63.100 -0.656 0.000 0.791 124 P CB -0.022 31.227 31.700 -0.751 0.000 0.978 125 P HA -0.007 nan 4.420 nan 0.000 0.264 125 P C 0.006 177.170 177.300 -0.226 0.000 1.183 125 P CA 0.303 63.197 63.100 -0.344 0.000 0.763 125 P CB 0.019 31.372 31.700 -0.579 0.000 0.807 126 S N 1.076 116.681 115.700 -0.158 0.000 2.584 126 S HA 0.037 4.507 4.470 0.000 0.000 0.270 126 S C 1.625 176.171 174.600 -0.091 0.000 1.346 126 S CA 0.207 58.343 58.200 -0.105 0.000 1.018 126 S CB 0.329 63.478 63.200 -0.085 0.000 0.899 126 S HN 0.530 nan 8.310 nan 0.000 0.542 127 S N 1.078 116.745 115.700 -0.055 0.000 2.400 127 S HA -0.219 4.251 4.470 0.000 0.000 0.232 127 S C 1.358 175.936 174.600 -0.036 0.000 1.025 127 S CA 1.448 59.628 58.200 -0.033 0.000 0.993 127 S CB -0.825 62.366 63.200 -0.015 0.000 0.808 127 S HN 0.813 nan 8.310 nan 0.000 0.478 128 E N 1.076 121.251 120.200 -0.041 0.000 2.106 128 E HA -0.108 4.242 4.350 0.000 0.000 0.192 128 E C 2.259 178.832 176.600 -0.045 0.000 0.984 128 E CA 1.284 57.662 56.400 -0.037 0.000 0.806 128 E CB -0.289 29.389 29.700 -0.037 0.000 0.750 128 E HN 0.767 nan 8.360 nan 0.000 0.458 129 Q N 0.168 119.930 119.800 -0.064 0.000 2.172 129 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 129 Q C 1.982 177.941 176.000 -0.067 0.000 0.964 129 Q CA 0.697 56.456 55.803 -0.073 0.000 0.855 129 Q CB 0.079 28.755 28.738 -0.103 0.000 0.918 129 Q HN 0.308 nan 8.270 nan 0.000 0.444 130 L N 0.378 121.561 121.223 -0.067 0.000 2.046 130 L HA -0.163 4.177 4.340 0.000 0.000 0.208 130 L C 2.738 179.600 176.870 -0.015 0.000 1.077 130 L CA 1.670 56.486 54.840 -0.039 0.000 0.747 130 L CB -0.914 41.133 42.059 -0.019 0.000 0.896 130 L HN 0.387 nan 8.230 nan 0.000 0.432 131 T N -3.142 111.403 114.554 -0.015 0.000 2.849 131 T HA -0.165 4.186 4.350 0.000 0.000 0.270 131 T C 1.815 176.510 174.700 -0.009 0.000 1.066 131 T CA 1.396 63.491 62.100 -0.007 0.000 1.130 131 T CB -0.493 68.370 68.868 -0.009 0.000 0.864 131 T HN 0.447 nan 8.240 nan 0.000 0.481 132 S N 0.176 115.866 115.700 -0.016 0.000 2.593 132 S HA 0.462 4.932 4.470 0.000 0.000 0.217 132 S C 1.818 176.410 174.600 -0.013 0.000 0.966 132 S CA 0.249 58.439 58.200 -0.016 0.000 0.914 132 S CB -0.411 62.776 63.200 -0.022 0.000 0.776 132 S HN 1.322 nan 8.310 nan 0.000 0.523 133 G N -0.038 108.756 108.800 -0.011 0.000 2.141 133 G HA2 -0.023 3.937 3.960 0.000 0.000 0.231 133 G HA3 -0.023 3.937 3.960 0.000 0.000 0.231 133 G C 0.247 175.141 174.900 -0.010 0.000 0.984 133 G CA -0.303 44.795 45.100 -0.003 0.000 0.660 133 G HN 1.089 nan 8.290 nan 0.000 0.525 134 G N -1.074 107.708 108.800 -0.031 0.000 2.489 134 G HA2 0.916 4.876 3.960 0.000 0.000 0.327 134 G HA3 0.916 4.876 3.960 0.000 0.000 0.327 134 G C -0.391 174.453 174.900 -0.093 0.000 1.189 134 G CA -0.175 44.895 45.100 -0.050 0.000 0.962 134 G HN 1.709 nan 8.290 nan 0.000 0.486 135 A N 0.518 123.263 122.820 -0.125 0.000 2.611 135 A HA 0.671 4.991 4.320 0.000 0.000 0.282 135 A C -0.347 177.091 177.584 -0.243 0.000 1.114 135 A CA -0.448 51.437 52.037 -0.253 0.000 0.800 135 A CB 0.925 19.730 19.000 -0.326 0.000 1.325 135 A HN 0.746 nan 8.150 nan 0.000 0.411 136 S N 0.829 116.386 115.700 -0.239 0.000 2.489 136 S HA 0.620 5.090 4.470 0.000 0.000 0.291 136 S C -0.058 174.405 174.600 -0.228 0.000 1.151 136 S CA -0.544 57.530 58.200 -0.210 0.000 1.082 136 S CB 1.580 64.689 63.200 -0.152 0.000 1.019 136 S HN 0.653 nan 8.310 nan 0.000 0.492 137 V N 3.623 123.402 119.914 -0.225 0.000 2.398 137 V HA 0.460 4.580 4.120 0.000 0.000 0.286 137 V C -0.295 175.803 176.094 0.007 0.000 1.026 137 V CA -0.645 61.599 62.300 -0.093 0.000 0.868 137 V CB 1.456 33.250 31.823 -0.049 0.000 0.982 137 V HN 0.671 nan 8.190 nan 0.000 0.443 138 V N 3.994 123.992 119.914 0.140 0.000 2.459 138 V HA 0.442 4.562 4.120 0.000 0.000 0.295 138 V C -0.248 175.944 176.094 0.162 0.000 1.029 138 V CA -0.450 61.897 62.300 0.078 0.000 0.874 138 V CB 1.759 33.477 31.823 -0.175 0.000 0.985 138 V HN 1.008 nan 8.190 nan 0.000 0.438 139 c N 6.527 125.196 118.600 0.116 0.000 2.369 139 c HA 0.743 5.313 4.570 0.000 0.000 0.322 139 c C -0.852 173.176 174.090 -0.102 0.000 1.258 139 c CA -0.653 55.659 56.329 -0.028 0.000 1.487 139 c CB 0.032 42.450 42.510 -0.153 0.000 2.165 139 c HN 0.672 nan 8.230 nan 0.000 0.483 140 F N 6.097 126.143 119.950 0.160 0.000 2.415 140 F HA 0.639 5.166 4.527 0.000 0.000 0.348 140 F C -0.085 175.751 175.800 0.059 0.000 1.119 140 F CA -1.011 57.062 58.000 0.121 0.000 1.069 140 F CB 1.276 40.389 39.000 0.187 0.000 1.124 140 F HN 0.263 nan 8.300 nan 0.000 0.472 141 L N 4.829 126.204 121.223 0.255 0.000 2.337 141 L HA 0.409 4.749 4.340 0.000 0.000 0.269 141 L C -0.546 176.538 176.870 0.358 0.000 1.018 141 L CA -0.340 54.607 54.840 0.179 0.000 0.876 141 L CB 0.427 42.475 42.059 -0.019 0.000 1.236 141 L HN 0.392 nan 8.230 nan 0.000 0.436 142 N N 2.121 120.995 118.700 0.289 0.000 2.430 142 N HA 0.375 5.115 4.740 0.000 0.000 0.292 142 N C -0.262 175.385 175.510 0.228 0.000 1.051 142 N CA -0.698 52.487 53.050 0.224 0.000 0.917 142 N CB 1.039 39.592 38.487 0.110 0.000 1.164 142 N HN 0.390 nan 8.380 nan 0.000 0.484 143 N N -0.071 118.694 118.700 0.109 0.000 2.726 143 N HA -0.195 4.545 4.740 0.000 0.000 0.253 143 N C -1.407 174.192 175.510 0.148 0.000 1.059 143 N CA 0.543 53.622 53.050 0.048 0.000 0.701 143 N CB -1.443 37.073 38.487 0.048 0.000 0.899 143 N HN 0.490 nan 8.380 nan 0.000 0.548 144 F N -1.716 118.331 119.950 0.161 0.000 2.594 144 F HA 0.858 5.385 4.527 0.000 0.000 0.335 144 F C -0.378 175.616 175.800 0.324 0.000 1.058 144 F CA -1.392 56.716 58.000 0.180 0.000 0.981 144 F CB 1.246 40.312 39.000 0.110 0.000 1.289 144 F HN 0.011 nan 8.300 nan 0.000 0.490 145 Y N 1.217 121.749 120.300 0.387 0.000 2.480 145 Y HA 0.561 5.111 4.550 0.000 0.000 0.329 145 Y C -3.024 173.059 175.900 0.305 0.000 1.127 145 Y CA -2.255 56.048 58.100 0.338 0.000 1.037 145 Y CB 2.405 40.993 38.460 0.213 0.000 1.320 145 Y HN 0.464 nan 8.280 nan 0.000 0.446 146 P HA 0.244 nan 4.420 nan 0.000 0.289 146 P C -0.129 177.061 177.300 -0.184 0.000 1.299 146 P CA -0.279 62.321 63.100 -0.832 0.000 0.766 146 P CB 1.000 32.359 31.700 -0.567 0.000 1.226 147 K N -0.062 120.063 120.400 -0.459 0.000 2.057 147 K HA -0.100 4.220 4.320 0.000 0.000 0.207 147 K C 0.122 176.728 176.600 0.010 0.000 1.049 147 K CA 1.594 57.545 56.287 -0.560 0.000 0.931 147 K CB -0.699 31.121 32.500 -1.134 0.000 0.714 147 K HN 0.312 nan 8.250 nan 0.000 0.440 148 D N 1.253 121.630 120.400 -0.037 0.000 2.344 148 D HA 0.087 4.727 4.640 0.000 0.000 0.253 148 D C -0.540 175.848 176.300 0.147 0.000 1.255 148 D CA 0.325 54.354 54.000 0.049 0.000 0.894 148 D CB 0.495 41.291 40.800 -0.006 0.000 1.067 148 D HN 0.255 nan 8.370 nan 0.000 0.492 149 I N 2.099 122.756 120.570 0.145 0.000 2.689 149 I HA 0.184 4.354 4.170 0.000 0.000 0.299 149 I C -0.561 175.573 176.117 0.028 0.000 1.059 149 I CA -0.824 60.436 61.300 -0.067 0.000 1.055 149 I CB 2.254 39.938 38.000 -0.527 0.000 1.243 149 I HN 0.062 nan 8.210 nan 0.000 0.425 150 N N 5.545 124.228 118.700 -0.028 0.000 2.422 150 N HA 0.349 5.089 4.740 0.000 0.000 0.266 150 N C -1.390 174.078 175.510 -0.071 0.000 1.007 150 N CA -0.268 52.783 53.050 0.002 0.000 0.941 150 N CB 1.687 40.184 38.487 0.017 0.000 1.115 150 N HN 0.249 nan 8.380 nan 0.000 0.492 151 V N 3.482 123.366 119.914 -0.051 0.000 2.398 151 V HA 0.337 4.457 4.120 0.000 0.000 0.286 151 V C 0.220 176.258 176.094 -0.093 0.000 1.026 151 V CA -0.673 61.547 62.300 -0.134 0.000 0.868 151 V CB 1.437 33.166 31.823 -0.157 0.000 0.982 151 V HN 0.512 nan 8.190 nan 0.000 0.443 152 K N 3.928 124.230 120.400 -0.164 0.000 2.345 152 K HA 0.466 4.786 4.320 0.000 0.000 0.255 152 K C -1.625 174.865 176.600 -0.184 0.000 0.934 152 K CA -0.576 55.660 56.287 -0.086 0.000 0.801 152 K CB 1.368 33.838 32.500 -0.050 0.000 1.137 152 K HN 0.608 nan 8.250 nan 0.000 0.424 153 W N 3.233 124.523 121.300 -0.016 0.000 2.438 153 W HA 0.407 5.067 4.660 0.000 0.000 0.324 153 W C -0.156 176.339 176.519 -0.039 0.000 1.119 153 W CA -0.468 56.868 57.345 -0.015 0.000 1.221 153 W CB 1.352 30.814 29.460 0.004 0.000 1.253 153 W HN 0.274 nan 8.180 nan 0.000 0.555 154 K N 3.397 123.913 120.400 0.194 0.000 2.378 154 K HA 0.570 4.890 4.320 0.000 0.000 0.252 154 K C -1.064 175.523 176.600 -0.022 0.000 0.931 154 K CA -0.806 55.511 56.287 0.050 0.000 0.794 154 K CB 2.050 34.539 32.500 -0.018 0.000 1.181 154 K HN 0.339 nan 8.250 nan 0.000 0.425 155 I N 3.076 123.562 120.570 -0.140 0.000 2.382 155 I HA 0.114 4.284 4.170 0.000 0.000 0.285 155 I C -0.521 175.407 176.117 -0.316 0.000 1.007 155 I CA -0.397 60.685 61.300 -0.363 0.000 1.142 155 I CB 1.482 39.203 38.000 -0.465 0.000 1.289 155 I HN 0.699 nan 8.210 nan 0.000 0.453 156 D N 5.138 125.344 120.400 -0.322 0.000 2.911 156 D HA -0.208 4.432 4.640 0.000 0.000 0.227 156 D C 1.125 177.352 176.300 -0.121 0.000 1.164 156 D CA 1.746 55.633 54.000 -0.188 0.000 0.782 156 D CB -0.966 39.767 40.800 -0.112 0.000 1.094 156 D HN 1.137 nan 8.370 nan 0.000 0.425 157 G N -1.773 106.957 108.800 -0.118 0.000 2.194 157 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 157 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 157 G C 0.297 175.160 174.900 -0.062 0.000 0.987 157 G CA 0.328 45.382 45.100 -0.076 0.000 0.635 157 G HN 0.535 nan 8.290 nan 0.000 0.520 158 S N 0.671 116.326 115.700 -0.075 0.000 2.442 158 S HA 0.513 4.983 4.470 0.000 0.000 0.297 158 S C 0.058 174.631 174.600 -0.045 0.000 1.131 158 S CA -0.515 57.651 58.200 -0.057 0.000 1.092 158 S CB 2.069 65.231 63.200 -0.062 0.000 0.998 158 S HN 0.472 nan 8.310 nan 0.000 0.478 159 E N 1.607 121.798 120.200 -0.016 0.000 2.414 159 E HA 0.081 4.431 4.350 0.000 0.000 0.263 159 E C -0.134 176.476 176.600 0.018 0.000 1.000 159 E CA -0.032 56.377 56.400 0.015 0.000 0.914 159 E CB 0.457 30.169 29.700 0.019 0.000 0.948 159 E HN 0.325 nan 8.360 nan 0.000 0.444 160 R N 2.983 123.519 120.500 0.060 0.000 2.435 160 R HA 0.130 4.470 4.340 0.000 0.000 0.308 160 R C -0.173 176.176 176.300 0.082 0.000 0.975 160 R CA -0.061 56.063 56.100 0.041 0.000 0.867 160 R CB 0.877 31.179 30.300 0.004 0.000 1.171 160 R HN 0.596 nan 8.270 nan 0.000 0.470 161 Q N 1.786 121.619 119.800 0.055 0.000 2.378 161 Q HA 0.155 4.495 4.340 0.000 0.000 0.216 161 Q C 0.527 176.552 176.000 0.041 0.000 0.892 161 Q CA 0.137 55.981 55.803 0.070 0.000 0.931 161 Q CB 0.587 29.362 28.738 0.062 0.000 1.086 161 Q HN 0.602 nan 8.270 nan 0.000 0.528 162 N N 0.740 119.447 118.700 0.011 0.000 2.124 162 N HA -0.067 4.674 4.740 0.000 0.000 0.188 162 N C 1.403 176.903 175.510 -0.017 0.000 1.045 162 N CA 1.388 54.438 53.050 0.001 0.000 0.846 162 N CB -0.309 38.176 38.487 -0.002 0.000 1.020 162 N HN 0.137 nan 8.380 nan 0.000 0.432 163 G N 1.554 110.323 108.800 -0.051 0.000 3.452 163 G HA2 0.283 4.243 3.960 0.000 0.000 0.258 163 G HA3 0.283 4.243 3.960 0.000 0.000 0.258 163 G C -0.145 174.686 174.900 -0.115 0.000 1.305 163 G CA -0.129 44.927 45.100 -0.073 0.000 1.514 163 G HN 0.172 nan 8.290 nan 0.000 0.593 164 V N 0.044 119.913 119.914 -0.074 0.000 2.555 164 V HA 0.780 4.900 4.120 0.000 0.000 0.302 164 V C -0.974 175.128 176.094 0.014 0.000 1.038 164 V CA -1.154 61.103 62.300 -0.071 0.000 0.887 164 V CB 1.742 33.537 31.823 -0.046 0.000 0.991 164 V HN 0.109 nan 8.190 nan 0.000 0.434 165 L N 6.159 127.394 121.223 0.019 0.000 2.349 165 L HA 0.611 4.951 4.340 0.000 0.000 0.278 165 L C -0.312 176.600 176.870 0.070 0.000 0.996 165 L CA -0.411 54.462 54.840 0.055 0.000 0.825 165 L CB 1.876 43.956 42.059 0.035 0.000 1.243 165 L HN 0.736 nan 8.230 nan 0.000 0.412 166 N N 1.316 120.069 118.700 0.089 0.000 2.417 166 N HA 0.641 5.381 4.740 0.000 0.000 0.300 166 N C -1.023 174.523 175.510 0.059 0.000 1.102 166 N CA -0.527 52.517 53.050 -0.010 0.000 0.886 166 N CB 2.134 40.553 38.487 -0.113 0.000 1.203 166 N HN 0.427 nan 8.380 nan 0.000 0.496 167 S N 0.995 116.661 115.700 -0.056 0.000 2.546 167 S HA 0.434 4.904 4.470 0.000 0.000 0.272 167 S C -1.948 172.697 174.600 0.074 0.000 1.140 167 S CA -0.706 57.579 58.200 0.142 0.000 0.920 167 S CB 0.783 64.062 63.200 0.133 0.000 1.083 167 S HN 0.515 nan 8.310 nan 0.000 0.476 168 W N 3.629 125.014 121.300 0.142 0.000 2.632 168 W HA 0.352 5.012 4.660 0.001 0.000 0.328 168 W C 0.580 177.179 176.519 0.134 0.000 1.044 168 W CA -0.649 56.792 57.345 0.160 0.000 1.225 168 W CB 1.982 31.533 29.460 0.151 0.000 1.396 168 W HN 0.842 nan 8.180 nan 0.000 0.499 169 T N -0.873 113.873 114.554 0.320 0.000 2.828 169 T HA 0.125 4.475 4.350 0.000 0.000 0.290 169 T C 0.088 174.935 174.700 0.246 0.000 1.019 169 T CA -0.613 61.612 62.100 0.208 0.000 1.031 169 T CB 1.211 70.141 68.868 0.104 0.000 1.001 169 T HN 0.194 nan 8.240 nan 0.000 0.531 170 D N 1.110 121.601 120.400 0.151 0.000 2.372 170 D HA 0.074 4.714 4.640 0.000 0.000 0.243 170 D C 0.481 176.785 176.300 0.006 0.000 1.121 170 D CA -0.050 54.026 54.000 0.127 0.000 0.898 170 D CB 0.579 41.425 40.800 0.077 0.000 1.202 170 D HN 0.693 nan 8.370 nan 0.000 0.428 171 Q N 1.603 121.342 119.800 -0.102 0.000 2.398 171 Q HA -0.127 4.213 4.340 0.000 0.000 0.329 171 Q C -0.081 175.755 176.000 -0.272 0.000 1.079 171 Q CA 0.415 55.903 55.803 -0.524 0.000 1.041 171 Q CB 0.469 28.907 28.738 -0.501 0.000 1.084 171 Q HN 0.350 nan 8.270 nan 0.000 0.386 172 D N 2.706 122.930 120.400 -0.293 0.000 2.425 172 D HA -0.019 4.621 4.640 0.000 0.000 0.247 172 D C 0.043 176.265 176.300 -0.129 0.000 1.147 172 D CA 0.098 54.000 54.000 -0.163 0.000 0.879 172 D CB 1.114 41.825 40.800 -0.149 0.000 1.179 172 D HN 0.651 nan 8.370 nan 0.000 0.456 173 S N 3.679 119.330 115.700 -0.080 0.000 2.368 173 S HA -0.185 4.285 4.470 0.000 0.000 0.224 173 S C 1.828 176.395 174.600 -0.055 0.000 1.029 173 S CA 1.074 59.240 58.200 -0.056 0.000 0.988 173 S CB 0.035 63.216 63.200 -0.033 0.000 0.838 173 S HN 0.654 nan 8.310 nan 0.000 0.462 174 K N 1.627 121.995 120.400 -0.054 0.000 2.031 174 K HA -0.108 4.212 4.320 0.000 0.000 0.205 174 K C 1.148 177.714 176.600 -0.057 0.000 1.049 174 K CA 1.803 58.062 56.287 -0.047 0.000 0.939 174 K CB -0.370 32.107 32.500 -0.038 0.000 0.717 174 K HN 0.427 nan 8.250 nan 0.000 0.438 175 D N -0.686 119.671 120.400 -0.072 0.000 2.433 175 D HA 0.083 4.723 4.640 0.000 0.000 0.211 175 D C -0.076 176.157 176.300 -0.111 0.000 1.114 175 D CA 0.111 54.065 54.000 -0.077 0.000 0.837 175 D CB 0.631 41.396 40.800 -0.059 0.000 0.984 175 D HN 0.154 nan 8.370 nan 0.000 0.505 176 S N -0.831 114.786 115.700 -0.139 0.000 3.261 176 S HA -0.189 4.281 4.470 0.000 0.000 0.287 176 S C 0.617 175.084 174.600 -0.223 0.000 1.281 176 S CA 1.110 59.197 58.200 -0.188 0.000 1.053 176 S CB -2.624 60.469 63.200 -0.179 0.000 1.251 176 S HN 0.853 nan 8.310 nan 0.000 0.659 177 T N -0.853 113.582 114.554 -0.198 0.000 2.847 177 T HA 0.676 5.026 4.350 0.000 0.000 0.279 177 T C -0.127 174.313 174.700 -0.434 0.000 0.984 177 T CA -0.491 61.514 62.100 -0.158 0.000 0.988 177 T CB 0.754 69.576 68.868 -0.077 0.000 1.040 177 T HN 0.205 nan 8.240 nan 0.000 0.528 178 Y N -0.519 119.587 120.300 -0.324 0.000 2.528 178 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 178 Y C 0.677 176.122 175.900 -0.758 0.000 1.093 178 Y CA -0.875 56.943 58.100 -0.469 0.000 1.134 178 Y CB 2.301 40.483 38.460 -0.463 0.000 1.253 178 Y HN 0.723 nan 8.280 nan 0.000 0.478 179 S N 2.577 118.168 115.700 -0.180 0.000 2.568 179 S HA 0.661 5.131 4.470 0.000 0.000 0.293 179 S C -1.212 173.492 174.600 0.174 0.000 1.089 179 S CA -0.889 57.313 58.200 0.003 0.000 0.945 179 S CB 1.784 64.996 63.200 0.020 0.000 1.077 179 S HN 0.616 nan 8.310 nan 0.000 0.485 180 M N 2.014 121.767 119.600 0.254 0.000 2.501 180 M HA 0.528 5.008 4.480 0.000 0.000 0.293 180 M C -1.438 174.893 176.300 0.052 0.000 1.192 180 M CA -0.420 54.849 55.300 -0.051 0.000 0.886 180 M CB 2.192 34.565 32.600 -0.380 0.000 1.710 180 M HN 0.661 nan 8.290 nan 0.000 0.457 181 S N 1.713 117.412 115.700 -0.002 0.000 2.473 181 S HA 0.628 5.098 4.470 0.000 0.000 0.307 181 S C -1.245 173.364 174.600 0.015 0.000 1.094 181 S CA -0.373 57.926 58.200 0.165 0.000 1.070 181 S CB 1.523 64.891 63.200 0.281 0.000 1.019 181 S HN 0.685 nan 8.310 nan 0.000 0.480 182 S N 3.113 118.860 115.700 0.078 0.000 2.552 182 S HA 0.664 5.135 4.470 0.000 0.000 0.314 182 S C -1.033 173.739 174.600 0.286 0.000 1.099 182 S CA -0.409 57.899 58.200 0.180 0.000 1.070 182 S CB 1.091 64.443 63.200 0.252 0.000 0.998 182 S HN 0.744 nan 8.310 nan 0.000 0.474 183 T N 5.008 119.644 114.554 0.137 0.000 2.786 183 T HA 0.440 4.791 4.350 0.000 0.000 0.283 183 T C -0.939 173.619 174.700 -0.235 0.000 0.992 183 T CA -0.401 61.686 62.100 -0.021 0.000 0.954 183 T CB 1.075 69.922 68.868 -0.036 0.000 0.934 183 T HN 0.521 nan 8.240 nan 0.000 0.440 184 L N 4.197 125.090 121.223 -0.551 0.000 2.262 184 L HA 0.544 4.884 4.340 0.000 0.000 0.288 184 L C -0.223 176.425 176.870 -0.370 0.000 1.035 184 L CA 0.188 54.621 54.840 -0.678 0.000 0.820 184 L CB 0.724 42.006 42.059 -1.294 0.000 1.204 184 L HN 0.549 nan 8.230 nan 0.000 0.424 185 T N 6.408 120.824 114.554 -0.230 0.000 2.795 185 T HA 0.705 5.055 4.350 0.000 0.000 0.282 185 T C -0.322 174.317 174.700 -0.102 0.000 0.980 185 T CA -0.258 61.752 62.100 -0.150 0.000 1.012 185 T CB 0.900 69.705 68.868 -0.105 0.000 0.936 185 T HN 0.461 nan 8.240 nan 0.000 0.457 186 L N 1.764 122.943 121.223 -0.072 0.000 2.359 186 L HA 0.623 4.963 4.340 0.000 0.000 0.256 186 L C 0.754 177.629 176.870 0.008 0.000 1.026 186 L CA -1.342 53.495 54.840 -0.004 0.000 0.828 186 L CB 2.196 44.295 42.059 0.067 0.000 1.406 186 L HN 0.645 nan 8.230 nan 0.000 0.413 187 T N -3.256 111.324 114.554 0.045 0.000 2.828 187 T HA 0.156 4.506 4.350 0.000 0.000 0.290 187 T C 0.806 175.559 174.700 0.088 0.000 1.019 187 T CA -0.512 61.615 62.100 0.045 0.000 1.031 187 T CB 1.408 70.303 68.868 0.045 0.000 1.001 187 T HN 0.725 nan 8.240 nan 0.000 0.531 188 K N 0.270 120.712 120.400 0.071 0.000 2.057 188 K HA -0.176 4.144 4.320 0.000 0.000 0.207 188 K C 1.397 178.095 176.600 0.164 0.000 1.049 188 K CA 1.807 58.163 56.287 0.115 0.000 0.931 188 K CB -0.342 32.198 32.500 0.066 0.000 0.714 188 K HN 0.612 nan 8.250 nan 0.000 0.440 189 D N 0.687 121.150 120.400 0.105 0.000 2.097 189 D HA -0.190 4.451 4.640 0.000 0.000 0.195 189 D C 1.780 178.139 176.300 0.098 0.000 0.989 189 D CA 1.155 55.204 54.000 0.082 0.000 0.827 189 D CB -0.180 40.650 40.800 0.050 0.000 0.966 189 D HN 0.402 nan 8.370 nan 0.000 0.456 190 E N -0.685 119.594 120.200 0.132 0.000 2.058 190 E HA -0.257 4.093 4.350 0.000 0.000 0.194 190 E C 2.098 178.884 176.600 0.310 0.000 0.997 190 E CA 0.863 57.379 56.400 0.193 0.000 0.801 190 E CB -0.203 29.605 29.700 0.180 0.000 0.746 190 E HN 0.346 nan 8.360 nan 0.000 0.450 191 Y N 1.526 121.930 120.300 0.174 0.000 2.181 191 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 191 Y C 1.881 177.918 175.900 0.227 0.000 1.146 191 Y CA 1.762 59.991 58.100 0.216 0.000 1.164 191 Y CB 0.066 38.560 38.460 0.057 0.000 0.982 191 Y HN 0.032 nan 8.280 nan 0.000 0.515 192 E N 0.204 120.429 120.200 0.043 0.000 2.478 192 E HA -0.079 4.271 4.350 0.000 0.000 0.198 192 E C 1.891 178.426 176.600 -0.109 0.000 1.046 192 E CA 0.562 56.923 56.400 -0.064 0.000 0.870 192 E CB -0.152 29.567 29.700 0.033 0.000 0.818 192 E HN 0.568 nan 8.360 nan 0.000 0.527 193 R N -0.160 120.252 120.500 -0.147 0.000 2.276 193 R HA 0.060 4.400 4.340 0.000 0.000 0.196 193 R C 0.487 176.434 176.300 -0.588 0.000 0.961 193 R CA 0.368 56.255 56.100 -0.354 0.000 1.024 193 R CB 0.378 30.427 30.300 -0.418 0.000 0.940 193 R HN 0.177 nan 8.270 nan 0.000 0.480 194 H N -1.678 117.345 119.070 -0.078 0.000 2.771 194 H HA 0.207 4.763 4.556 0.000 0.000 0.367 194 H C 0.065 175.291 175.328 -0.170 0.000 1.172 194 H CA -0.643 55.312 56.048 -0.156 0.000 1.186 194 H CB 1.952 31.571 29.762 -0.239 0.000 1.790 194 H HN -0.050 nan 8.280 nan 0.000 0.556 195 N N 0.101 118.732 118.700 -0.116 0.000 2.820 195 N HA -0.056 4.684 4.740 0.000 0.000 0.236 195 N C -0.129 175.278 175.510 -0.172 0.000 1.023 195 N CA 0.200 53.195 53.050 -0.092 0.000 1.062 195 N CB 0.644 39.092 38.487 -0.064 0.000 1.582 195 N HN 0.503 nan 8.380 nan 0.000 0.485 196 S N 0.359 115.881 115.700 -0.297 0.000 2.489 196 S HA 0.366 4.836 4.470 0.000 0.000 0.277 196 S C -1.105 173.142 174.600 -0.590 0.000 1.230 196 S CA -0.564 57.442 58.200 -0.322 0.000 1.053 196 S CB 0.366 63.451 63.200 -0.193 0.000 0.955 196 S HN 0.204 nan 8.310 nan 0.000 0.488 197 Y N 1.435 121.459 120.300 -0.460 0.000 2.328 197 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 197 Y C 0.656 176.422 175.900 -0.223 0.000 0.960 197 Y CA -0.582 57.301 58.100 -0.361 0.000 1.134 197 Y CB 2.290 40.386 38.460 -0.606 0.000 1.166 197 Y HN 0.826 nan 8.280 nan 0.000 0.464 198 T N 2.485 117.092 114.554 0.089 0.000 2.881 198 T HA 0.467 4.817 4.350 0.000 0.000 0.290 198 T C -1.407 173.217 174.700 -0.127 0.000 1.000 198 T CA -0.557 61.537 62.100 -0.011 0.000 0.978 198 T CB 0.834 69.663 68.868 -0.064 0.000 0.997 198 T HN 0.816 nan 8.240 nan 0.000 0.443 199 c N 4.627 123.025 118.600 -0.337 0.000 2.322 199 c HA 0.760 5.330 4.570 0.000 0.000 0.324 199 c C -0.305 173.533 174.090 -0.421 0.000 1.284 199 c CA -0.309 55.585 56.329 -0.725 0.000 1.606 199 c CB 0.001 41.966 42.510 -0.907 0.000 2.251 199 c HN 1.056 nan 8.230 nan 0.000 0.502 200 E N 3.462 123.419 120.200 -0.405 0.000 2.234 200 E HA 0.658 5.008 4.350 0.000 0.000 0.266 200 E C -1.002 175.457 176.600 -0.234 0.000 0.877 200 E CA -0.331 55.921 56.400 -0.246 0.000 0.758 200 E CB 1.885 31.481 29.700 -0.173 0.000 1.170 200 E HN 0.907 nan 8.360 nan 0.000 0.415 201 A N 3.319 126.023 122.820 -0.193 0.000 2.288 201 A HA 0.637 4.957 4.320 0.000 0.000 0.320 201 A C -0.453 177.037 177.584 -0.155 0.000 1.217 201 A CA -0.338 51.580 52.037 -0.199 0.000 0.840 201 A CB 1.770 20.642 19.000 -0.214 0.000 1.179 201 A HN 0.488 nan 8.150 nan 0.000 0.504 202 T N 0.352 114.819 114.554 -0.146 0.000 2.843 202 T HA 0.490 4.840 4.350 0.000 0.000 0.302 202 T C 0.217 174.873 174.700 -0.072 0.000 1.232 202 T CA -0.323 61.721 62.100 -0.092 0.000 1.009 202 T CB 0.976 69.820 68.868 -0.040 0.000 1.254 202 T HN 0.788 nan 8.240 nan 0.000 0.504 203 H N 0.834 119.872 119.070 -0.053 0.000 2.935 203 H HA 0.417 4.973 4.556 0.000 0.000 0.326 203 H C 1.343 176.654 175.328 -0.027 0.000 1.164 203 H CA 0.697 56.722 56.048 -0.037 0.000 1.661 203 H CB 0.341 30.090 29.762 -0.022 0.000 1.650 203 H HN 0.448 nan 8.280 nan 0.000 0.801 204 K N -1.596 118.887 120.400 0.138 0.000 2.552 204 K HA 0.106 4.426 4.320 0.000 0.000 0.196 204 K C 0.557 177.170 176.600 0.023 0.000 1.785 204 K CA 0.596 56.909 56.287 0.044 0.000 1.076 204 K CB 0.649 33.157 32.500 0.012 0.000 1.559 204 K HN 0.342 nan 8.250 nan 0.000 0.591 205 T N 1.336 115.906 114.554 0.026 0.000 2.975 205 T HA 0.058 4.408 4.350 0.000 0.000 0.257 205 T C 0.546 175.273 174.700 0.046 0.000 1.003 205 T CA 0.308 62.417 62.100 0.014 0.000 0.932 205 T CB 0.488 69.345 68.868 -0.019 0.000 1.087 205 T HN 0.321 nan 8.240 nan 0.000 0.512 206 S N 2.743 118.502 115.700 0.099 0.000 2.509 206 S HA 0.056 4.526 4.470 0.000 0.000 0.287 206 S C 0.696 175.324 174.600 0.047 0.000 1.248 206 S CA -0.412 57.849 58.200 0.102 0.000 1.089 206 S CB 0.060 63.340 63.200 0.134 0.000 0.900 206 S HN 0.259 nan 8.310 nan 0.000 0.496 207 T N 2.516 117.091 114.554 0.036 0.000 3.393 207 T HA 0.187 4.537 4.350 0.000 0.000 0.248 207 T C 0.742 175.448 174.700 0.011 0.000 0.992 207 T CA 0.058 62.170 62.100 0.019 0.000 0.929 207 T CB -0.412 68.466 68.868 0.017 0.000 1.065 207 T HN 0.693 nan 8.240 nan 0.000 0.597 208 S N 1.381 117.085 115.700 0.007 0.000 2.835 208 S HA 0.315 4.785 4.470 0.000 0.000 0.248 208 S C -2.727 171.860 174.600 -0.021 0.000 1.070 208 S CA -1.097 57.100 58.200 -0.004 0.000 1.090 208 S CB -0.338 62.863 63.200 0.001 0.000 0.978 208 S HN 0.116 nan 8.310 nan 0.000 0.510 209 P HA 0.047 nan 4.420 nan 0.000 0.255 209 P C -0.663 176.605 177.300 -0.053 0.000 1.161 209 P CA 0.561 63.634 63.100 -0.045 0.000 0.768 209 P CB -0.018 31.658 31.700 -0.041 0.000 0.746 210 I N 3.887 124.415 120.570 -0.071 0.000 2.322 210 I HA 0.128 4.298 4.170 0.000 0.000 0.292 210 I C 0.105 176.167 176.117 -0.092 0.000 1.060 210 I CA -0.537 60.720 61.300 -0.071 0.000 1.309 210 I CB 0.687 38.644 38.000 -0.071 0.000 1.415 210 I HN 0.005 nan 8.210 nan 0.000 0.492 211 V N 7.078 126.945 119.914 -0.077 0.000 2.398 211 V HA 0.445 4.565 4.120 0.000 0.000 0.286 211 V C 0.092 176.139 176.094 -0.078 0.000 1.026 211 V CA -0.809 61.437 62.300 -0.089 0.000 0.868 211 V CB 1.548 33.329 31.823 -0.070 0.000 0.982 211 V HN 0.544 nan 8.190 nan 0.000 0.443 212 K N 2.666 123.008 120.400 -0.097 0.000 2.345 212 K HA 0.723 5.043 4.320 0.000 0.000 0.255 212 K C -0.854 175.726 176.600 -0.033 0.000 0.934 212 K CA -0.369 55.879 56.287 -0.064 0.000 0.801 212 K CB 2.306 34.757 32.500 -0.081 0.000 1.137 212 K HN 0.662 nan 8.250 nan 0.000 0.424 213 S N 1.876 117.587 115.700 0.019 0.000 2.570 213 S HA 0.762 5.232 4.470 0.000 0.000 0.286 213 S C -1.105 173.605 174.600 0.182 0.000 1.099 213 S CA -0.796 57.432 58.200 0.048 0.000 0.913 213 S CB 0.946 64.143 63.200 -0.006 0.000 1.085 213 S HN 0.494 nan 8.310 nan 0.000 0.480 214 F N 0.137 120.145 119.950 0.097 0.000 2.613 214 F HA 0.749 5.276 4.527 0.000 0.000 0.314 214 F C -0.909 174.985 175.800 0.157 0.000 1.075 214 F CA -1.045 57.018 58.000 0.104 0.000 0.945 214 F CB 1.092 40.149 39.000 0.096 0.000 1.310 214 F HN 0.271 nan 8.300 nan 0.000 0.467 215 N N 1.348 120.184 118.700 0.227 0.000 2.392 215 N HA 0.306 5.046 4.740 0.000 0.000 0.283 215 N C 0.447 176.154 175.510 0.328 0.000 1.003 215 N CA -0.846 52.290 53.050 0.143 0.000 0.892 215 N CB 2.096 40.634 38.487 0.086 0.000 1.193 215 N HN 0.851 nan 8.380 nan 0.000 0.487 216 R N 1.393 122.079 120.500 0.310 0.000 2.189 216 R HA 0.093 4.433 4.340 0.000 0.000 0.218 216 R C -0.242 176.163 176.300 0.175 0.000 1.074 216 R CA 0.381 56.678 56.100 0.327 0.000 0.991 216 R CB -0.216 30.198 30.300 0.189 0.000 0.883 216 R HN 0.467 nan 8.270 nan 0.000 0.457 217 N N 0.000 118.767 118.700 0.112 0.000 1.763 217 N HA 0.000 4.740 4.740 0.000 0.000 0.220 217 N CA 0.000 53.093 53.050 0.072 0.000 0.885 217 N CB 0.000 38.533 38.487 0.077 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667