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 2vu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDCYFDD SGSGICKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRCAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYcCT TGKCGPTEYS RFFKRLCPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.668 177.584 0.139 0.000 1.274 1 A CA 0.000 52.099 52.037 0.103 0.000 0.836 1 A CB 0.000 19.119 19.000 0.198 0.000 0.831 2 T N -0.966 113.602 114.554 0.024 0.000 2.867 2 T HA 0.779 5.116 4.350 -0.022 0.000 0.282 2 T C -0.854 173.838 174.700 -0.014 0.000 1.000 2 T CA -0.336 61.786 62.100 0.037 0.000 1.042 2 T CB 0.583 69.432 68.868 -0.032 0.000 0.973 2 T HN 0.598 nan 8.240 nan 0.000 0.465 3 F N 1.042 120.920 119.950 -0.121 0.000 2.496 3 F HA 0.408 4.921 4.527 -0.023 0.000 0.341 3 F C 0.390 176.085 175.800 -0.174 0.000 1.134 3 F CA -1.118 56.806 58.000 -0.128 0.000 0.968 3 F CB 1.924 40.787 39.000 -0.229 0.000 1.205 3 F HN 0.729 nan 8.300 nan 0.000 0.436 4 E N 4.921 125.121 120.200 0.000 0.000 2.130 4 E HA 0.439 4.776 4.350 -0.022 0.000 0.284 4 E C -0.947 175.639 176.600 -0.023 0.000 1.018 4 E CA -0.274 56.111 56.400 -0.026 0.000 0.817 4 E CB 0.724 30.405 29.700 -0.031 0.000 1.078 4 E HN 0.570 nan 8.360 nan 0.000 0.396 5 I N 5.134 125.694 120.570 -0.017 0.000 2.330 5 I HA 0.238 4.395 4.170 -0.022 0.000 0.289 5 I C -0.763 175.389 176.117 0.058 0.000 1.001 5 I CA -0.887 60.406 61.300 -0.012 0.000 1.193 5 I CB 1.596 39.638 38.000 0.068 0.000 1.345 5 I HN 0.247 nan 8.210 nan 0.000 0.461 6 V N 5.296 125.199 119.914 -0.019 0.000 2.444 6 V HA 0.313 4.420 4.120 -0.022 0.000 0.294 6 V C -0.200 175.947 176.094 0.089 0.000 1.022 6 V CA -0.743 61.576 62.300 0.031 0.000 0.850 6 V CB 1.812 33.630 31.823 -0.007 0.000 0.992 6 V HN 0.654 nan 8.190 nan 0.000 0.426 7 N N 4.432 123.215 118.700 0.139 0.000 2.500 7 N HA 0.284 5.010 4.740 -0.022 0.000 0.236 7 N C 0.671 176.202 175.510 0.035 0.000 1.022 7 N CA -0.434 52.711 53.050 0.159 0.000 0.935 7 N CB 0.778 39.319 38.487 0.090 0.000 1.147 7 N HN 0.403 nan 8.380 nan 0.000 0.512 8 R N 1.794 122.311 120.500 0.029 0.000 2.393 8 R HA 0.215 4.542 4.340 -0.022 0.000 0.244 8 R C 0.023 176.276 176.300 -0.079 0.000 0.920 8 R CA -0.219 55.870 56.100 -0.018 0.000 1.076 8 R CB -0.997 29.305 30.300 0.004 0.000 1.119 8 R HN 0.476 nan 8.270 nan 0.000 0.524 9 c N 1.367 119.858 118.600 -0.182 0.000 2.656 9 c HA 0.038 4.594 4.570 -0.022 0.000 0.391 9 c C 2.355 176.235 174.090 -0.349 0.000 1.300 9 c CA -0.166 55.910 56.329 -0.421 0.000 2.302 9 c CB 1.170 43.034 42.510 -1.077 0.000 2.655 9 c HN 0.517 nan 8.230 nan 0.000 0.656 10 S N 0.223 115.756 115.700 -0.279 0.000 2.474 10 S HA -0.079 4.377 4.470 -0.022 0.000 0.235 10 S C 0.105 174.682 174.600 -0.038 0.000 0.997 10 S CA 0.776 58.923 58.200 -0.088 0.000 0.949 10 S CB -0.511 62.715 63.200 0.043 0.000 0.766 10 S HN 0.831 nan 8.310 nan 0.000 0.517 11 Y N -0.524 119.772 120.300 -0.006 0.000 2.562 11 Y HA 0.762 5.299 4.550 -0.022 0.000 0.343 11 Y C -0.004 175.850 175.900 -0.077 0.000 1.025 11 Y CA -1.569 56.517 58.100 -0.025 0.000 1.082 11 Y CB 0.158 38.620 38.460 0.003 0.000 1.264 11 Y HN -0.236 nan 8.280 nan 0.000 0.478 12 T N 2.815 117.412 114.554 0.071 0.000 2.919 12 T HA 0.441 4.778 4.350 -0.022 0.000 0.302 12 T C -0.172 174.479 174.700 -0.082 0.000 1.031 12 T CA -0.355 61.633 62.100 -0.187 0.000 1.127 12 T CB 0.493 69.083 68.868 -0.464 0.000 0.952 12 T HN 0.799 nan 8.240 nan 0.000 0.540 13 V N 0.366 120.133 119.914 -0.245 0.000 2.769 13 V HA 0.620 4.727 4.120 -0.022 0.000 0.312 13 V C -1.018 174.928 176.094 -0.245 0.000 1.061 13 V CA -1.310 60.916 62.300 -0.125 0.000 0.931 13 V CB 1.964 33.623 31.823 -0.275 0.000 1.010 13 V HN 0.910 nan 8.190 nan 0.000 0.433 14 W N 3.025 124.276 121.300 -0.083 0.000 2.295 14 W HA 0.699 5.344 4.660 -0.025 0.000 0.333 14 W C 0.504 176.946 176.519 -0.127 0.000 0.990 14 W CA -0.327 56.977 57.345 -0.068 0.000 1.453 14 W CB 1.614 31.102 29.460 0.047 0.000 1.263 14 W HN 1.004 nan 8.180 nan 0.000 0.380 15 A N 2.963 125.806 122.820 0.038 0.000 2.466 15 A HA 0.644 4.951 4.320 -0.022 0.000 0.238 15 A C -0.101 177.471 177.584 -0.020 0.000 1.074 15 A CA 0.080 52.171 52.037 0.090 0.000 0.774 15 A CB 0.511 19.750 19.000 0.398 0.000 1.015 15 A HN 0.657 nan 8.150 nan 0.000 0.498 16 A N 0.150 122.788 122.820 -0.305 0.000 2.475 16 A HA 0.841 5.147 4.320 -0.022 0.000 0.301 16 A C -0.423 176.811 177.584 -0.584 0.000 1.059 16 A CA 0.061 51.691 52.037 -0.678 0.000 0.710 16 A CB 1.517 19.475 19.000 -1.737 0.000 1.288 16 A HN 2.504 nan 8.150 nan 0.000 0.408 17 A N 0.713 123.356 122.820 -0.295 0.000 2.429 17 A HA 0.840 5.147 4.320 -0.022 0.000 0.289 17 A C -0.560 177.083 177.584 0.098 0.000 1.043 17 A CA 0.202 52.211 52.037 -0.045 0.000 0.722 17 A CB 1.204 20.153 19.000 -0.084 0.000 1.243 17 A HN 2.076 nan 8.150 nan 0.000 0.415 18 S N 1.013 116.896 115.700 0.305 0.000 2.570 18 S HA 0.591 5.048 4.470 -0.022 0.000 0.270 18 S C -0.144 174.594 174.600 0.229 0.000 1.149 18 S CA -0.032 58.320 58.200 0.252 0.000 0.837 18 S CB 1.333 64.743 63.200 0.351 0.000 1.124 18 S HN 0.997 nan 8.310 nan 0.000 0.465 19 K N 1.208 121.615 120.400 0.011 0.000 2.414 19 K HA 0.535 4.842 4.320 -0.022 0.000 0.204 19 K C 1.085 177.497 176.600 -0.314 0.000 1.026 19 K CA 0.272 56.546 56.287 -0.022 0.000 1.108 19 K CB 0.409 32.900 32.500 -0.015 0.000 0.855 19 K HN 1.148 nan 8.250 nan 0.000 0.517 20 G N 2.422 110.690 108.800 -0.886 0.000 2.349 20 G HA2 -0.289 3.657 3.960 -0.022 0.000 0.213 20 G HA3 -0.289 3.657 3.960 -0.022 0.000 0.213 20 G C 0.506 175.061 174.900 -0.574 0.000 1.044 20 G CA 0.330 44.612 45.100 -1.364 0.000 0.633 20 G HN 0.543 nan 8.290 nan 0.000 0.506 21 D N 0.662 120.873 120.400 -0.315 0.000 2.469 21 D HA 0.656 5.283 4.640 -0.022 0.000 0.213 21 D C 0.670 176.900 176.300 -0.116 0.000 1.135 21 D CA 1.127 55.025 54.000 -0.172 0.000 0.834 21 D CB 0.371 41.102 40.800 -0.115 0.000 1.009 21 D HN 1.541 nan 8.370 nan 0.000 0.507 22 A N -0.120 122.629 122.820 -0.117 0.000 2.608 22 A HA 0.690 4.997 4.320 -0.022 0.000 0.292 22 A C -0.912 176.651 177.584 -0.035 0.000 1.066 22 A CA -0.479 51.523 52.037 -0.057 0.000 0.676 22 A CB 0.870 19.848 19.000 -0.038 0.000 1.277 22 A HN 0.343 nan 8.150 nan 0.000 0.413 23 A N 0.540 123.359 122.820 -0.002 0.000 2.466 23 A HA 0.572 4.878 4.320 -0.022 0.000 0.238 23 A C -0.130 177.468 177.584 0.024 0.000 1.074 23 A CA 0.098 52.150 52.037 0.026 0.000 0.774 23 A CB -0.239 18.781 19.000 0.034 0.000 1.015 23 A HN 0.945 nan 8.150 nan 0.000 0.498 24 L N 2.417 123.659 121.223 0.033 0.000 2.275 24 L HA 0.289 4.615 4.340 -0.022 0.000 0.288 24 L C 0.862 177.730 176.870 -0.002 0.000 1.046 24 L CA -0.300 54.545 54.840 0.009 0.000 0.805 24 L CB 0.688 42.744 42.059 -0.005 0.000 1.193 24 L HN 1.084 nan 8.230 nan 0.000 0.426 25 D N 2.572 122.972 120.400 0.001 0.000 3.393 25 D HA -0.324 4.303 4.640 -0.022 0.000 0.178 25 D C 1.011 177.368 176.300 0.095 0.000 1.201 25 D CA 1.608 55.622 54.000 0.024 0.000 1.086 25 D CB -0.005 40.760 40.800 -0.058 0.000 0.568 25 D HN 0.673 nan 8.370 nan 0.000 0.637 26 A N 0.117 123.063 122.820 0.210 0.000 2.168 26 A HA 0.387 4.693 4.320 -0.022 0.000 0.215 26 A C 1.960 179.652 177.584 0.180 0.000 1.152 26 A CA 2.335 54.497 52.037 0.208 0.000 0.716 26 A CB -0.471 18.689 19.000 0.267 0.000 0.794 26 A HN 1.671 nan 8.150 nan 0.000 0.465 27 G N -2.334 106.600 108.800 0.223 0.000 2.363 27 G HA2 0.095 4.042 3.960 -0.022 0.000 0.238 27 G HA3 0.095 4.042 3.960 -0.022 0.000 0.238 27 G C 0.839 175.827 174.900 0.146 0.000 1.062 27 G CA 0.383 45.566 45.100 0.138 0.000 0.629 27 G HN 2.017 nan 8.290 nan 0.000 0.514 28 G N -1.268 107.622 108.800 0.150 0.000 2.632 28 G HA2 0.774 4.721 3.960 -0.022 0.000 0.292 28 G HA3 0.774 4.721 3.960 -0.022 0.000 0.292 28 G C -1.323 173.321 174.900 -0.426 0.000 1.465 28 G CA 0.336 45.415 45.100 -0.035 0.000 0.824 28 G HN 0.836 nan 8.290 nan 0.000 0.509 29 R N 0.002 120.157 120.500 -0.574 0.000 2.604 29 R HA 0.327 4.653 4.340 -0.022 0.000 0.261 29 R C -1.101 174.933 176.300 -0.443 0.000 1.080 29 R CA -0.705 54.943 56.100 -0.753 0.000 0.917 29 R CB 1.789 31.104 30.300 -1.641 0.000 1.252 29 R HN 0.673 nan 8.270 nan 0.000 0.456 30 Q N 3.956 123.522 119.800 -0.389 0.000 2.313 30 Q HA 0.240 4.567 4.340 -0.022 0.000 0.266 30 Q C -1.133 174.568 176.000 -0.498 0.000 0.989 30 Q CA 0.173 55.595 55.803 -0.635 0.000 0.890 30 Q CB 0.683 29.089 28.738 -0.554 0.000 1.200 30 Q HN 0.466 nan 8.270 nan 0.000 0.396 31 L N 4.908 125.841 121.223 -0.484 0.000 2.353 31 L HA 0.392 4.719 4.340 -0.022 0.000 0.270 31 L C -0.455 176.228 176.870 -0.312 0.000 1.003 31 L CA -0.958 53.715 54.840 -0.278 0.000 0.862 31 L CB 1.224 43.229 42.059 -0.091 0.000 1.221 31 L HN 0.666 nan 8.230 nan 0.000 0.430 32 N N 0.942 119.480 118.700 -0.270 0.000 2.371 32 N HA -0.010 4.716 4.740 -0.022 0.000 0.243 32 N C 0.311 175.735 175.510 -0.145 0.000 1.287 32 N CA -0.030 52.889 53.050 -0.218 0.000 0.911 32 N CB 0.775 39.164 38.487 -0.164 0.000 1.142 32 N HN 0.445 nan 8.380 nan 0.000 0.451 33 S N -0.439 115.187 115.700 -0.124 0.000 2.575 33 S HA 0.229 4.686 4.470 -0.022 0.000 0.295 33 S C 1.287 175.846 174.600 -0.069 0.000 1.267 33 S CA 0.850 58.989 58.200 -0.102 0.000 1.074 33 S CB -0.733 62.417 63.200 -0.082 0.000 0.829 33 S HN 0.768 nan 8.310 nan 0.000 0.497 34 G N 3.677 112.446 108.800 -0.052 0.000 2.195 34 G HA2 -0.167 3.780 3.960 -0.022 0.000 0.246 34 G HA3 -0.167 3.780 3.960 -0.022 0.000 0.246 34 G C -0.109 174.779 174.900 -0.020 0.000 0.984 34 G CA 0.227 45.309 45.100 -0.031 0.000 0.633 34 G HN 0.678 nan 8.290 nan 0.000 0.525 35 E N 0.625 120.810 120.200 -0.026 0.000 2.250 35 E HA 0.674 5.011 4.350 -0.022 0.000 0.269 35 E C 0.335 176.954 176.600 0.032 0.000 1.018 35 E CA 0.278 56.671 56.400 -0.011 0.000 0.873 35 E CB 1.763 31.435 29.700 -0.047 0.000 1.134 35 E HN 0.684 nan 8.360 nan 0.000 0.403 36 S N -0.082 115.652 115.700 0.057 0.000 2.632 36 S HA 0.672 5.129 4.470 -0.022 0.000 0.289 36 S C -1.468 173.256 174.600 0.206 0.000 1.115 36 S CA -0.980 57.289 58.200 0.115 0.000 0.889 36 S CB 1.710 64.956 63.200 0.076 0.000 1.116 36 S HN 0.555 nan 8.310 nan 0.000 0.486 37 W N 1.546 122.845 121.300 -0.002 0.000 2.968 37 W HA 0.582 5.226 4.660 -0.026 0.000 0.337 37 W C -1.637 174.890 176.519 0.013 0.000 1.060 37 W CA -0.467 56.878 57.345 -0.001 0.000 1.240 37 W CB 1.427 30.884 29.460 -0.005 0.000 1.370 37 W HN 0.720 nan 8.180 nan 0.000 0.459 38 T N 7.518 122.066 114.554 -0.009 0.000 2.749 38 T HA 0.567 4.904 4.350 -0.022 0.000 0.287 38 T C 0.089 174.572 174.700 -0.361 0.000 0.970 38 T CA -0.365 61.633 62.100 -0.169 0.000 0.980 38 T CB 0.366 69.208 68.868 -0.044 0.000 0.924 38 T HN 0.407 nan 8.240 nan 0.000 0.456 39 I N 0.846 121.143 120.570 -0.454 0.000 2.750 39 I HA 0.663 4.820 4.170 -0.022 0.000 0.308 39 I C -0.503 175.529 176.117 -0.142 0.000 1.016 39 I CA -1.066 59.984 61.300 -0.417 0.000 1.098 39 I CB 1.730 39.319 38.000 -0.685 0.000 1.279 39 I HN 0.283 nan 8.210 nan 0.000 0.454 40 N N 3.222 121.870 118.700 -0.087 0.000 2.392 40 N HA 0.448 5.175 4.740 -0.022 0.000 0.283 40 N C -1.180 174.329 175.510 -0.002 0.000 1.003 40 N CA -0.370 52.679 53.050 -0.001 0.000 0.892 40 N CB 2.633 41.124 38.487 0.006 0.000 1.193 40 N HN 0.394 nan 8.380 nan 0.000 0.487 41 V N 2.318 122.269 119.914 0.062 0.000 2.417 41 V HA 0.175 4.281 4.120 -0.022 0.000 0.291 41 V C 0.324 176.480 176.094 0.103 0.000 1.024 41 V CA -0.856 61.474 62.300 0.050 0.000 0.861 41 V CB 1.773 33.583 31.823 -0.022 0.000 0.985 41 V HN 0.465 nan 8.190 nan 0.000 0.436 42 E N 5.942 126.189 120.200 0.079 0.000 2.392 42 E HA 0.192 4.529 4.350 -0.022 0.000 0.264 42 E C -2.272 174.388 176.600 0.100 0.000 1.024 42 E CA -1.807 54.638 56.400 0.075 0.000 0.903 42 E CB 0.378 30.110 29.700 0.053 0.000 0.963 42 E HN 0.413 nan 8.360 nan 0.000 0.432 43 P HA -0.004 nan 4.420 nan 0.000 0.268 43 P C 0.738 178.083 177.300 0.076 0.000 1.208 43 P CA 0.520 63.672 63.100 0.086 0.000 0.777 43 P CB 0.490 32.224 31.700 0.057 0.000 0.875 44 G N 0.954 109.804 108.800 0.084 0.000 2.179 44 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.260 44 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.260 44 G C 0.324 175.273 174.900 0.082 0.000 0.977 44 G CA 0.340 45.478 45.100 0.063 0.000 0.641 44 G HN 0.674 nan 8.290 nan 0.000 0.533 45 T N 1.645 116.270 114.554 0.118 0.000 2.871 45 T HA 0.401 4.738 4.350 -0.022 0.000 0.296 45 T C 0.562 175.335 174.700 0.121 0.000 0.998 45 T CA 0.860 63.031 62.100 0.118 0.000 1.162 45 T CB 0.345 69.312 68.868 0.166 0.000 0.947 45 T HN 0.886 nan 8.240 nan 0.000 0.536 46 N N 0.753 119.493 118.700 0.066 0.000 2.370 46 N HA 0.563 5.290 4.740 -0.022 0.000 0.303 46 N C 0.689 176.197 175.510 -0.004 0.000 1.103 46 N CA -0.569 52.510 53.050 0.049 0.000 0.848 46 N CB 1.398 39.911 38.487 0.044 0.000 1.235 46 N HN 0.679 nan 8.380 nan 0.000 0.496 47 G N -0.423 108.349 108.800 -0.046 0.000 2.221 47 G HA2 -0.143 3.803 3.960 -0.022 0.000 0.265 47 G HA3 -0.143 3.803 3.960 -0.022 0.000 0.265 47 G C 0.378 175.197 174.900 -0.135 0.000 1.041 47 G CA -0.007 45.048 45.100 -0.075 0.000 0.807 47 G HN 0.975 nan 8.290 nan 0.000 0.502 48 G N -0.651 107.884 108.800 -0.441 0.000 2.467 48 G HA2 0.582 4.529 3.960 -0.022 0.000 0.257 48 G HA3 0.582 4.529 3.960 -0.022 0.000 0.257 48 G C -0.074 174.188 174.900 -1.064 0.000 1.227 48 G CA -0.288 44.339 45.100 -0.789 0.000 0.835 48 G HN 0.502 nan 8.290 nan 0.000 0.556 49 K N 0.656 120.814 120.400 -0.404 0.000 2.498 49 K HA 0.502 4.808 4.320 -0.022 0.000 0.254 49 K C -1.204 175.589 176.600 0.322 0.000 0.933 49 K CA -0.654 55.566 56.287 -0.113 0.000 0.806 49 K CB 2.829 35.230 32.500 -0.165 0.000 1.301 49 K HN 0.347 nan 8.250 nan 0.000 0.432 50 I N 1.979 122.761 120.570 0.353 0.000 2.569 50 I HA 0.574 4.731 4.170 -0.022 0.000 0.296 50 I C -1.213 175.194 176.117 0.484 0.000 1.028 50 I CA -0.626 60.866 61.300 0.319 0.000 1.082 50 I CB 1.304 39.361 38.000 0.094 0.000 1.264 50 I HN 0.743 nan 8.210 nan 0.000 0.429 51 W N 4.638 126.052 121.300 0.190 0.000 3.025 51 W HA 0.870 5.530 4.660 -0.000 0.000 0.343 51 W C -1.634 175.012 176.519 0.212 0.000 1.246 51 W CA -1.114 56.353 57.345 0.204 0.000 1.178 51 W CB 0.811 30.322 29.460 0.086 0.000 1.463 51 W HN 0.535 nan 8.180 nan 0.000 0.578 52 A N 2.025 124.928 122.820 0.140 0.000 2.303 52 A HA 0.890 5.197 4.320 -0.022 0.000 0.317 52 A C -0.602 177.016 177.584 0.058 0.000 1.149 52 A CA -1.037 50.834 52.037 -0.276 0.000 0.822 52 A CB 0.761 19.298 19.000 -0.771 0.000 1.131 52 A HN 0.690 nan 8.150 nan 0.000 0.493 53 R N 0.481 121.016 120.500 0.059 0.000 2.562 53 R HA 0.611 4.938 4.340 -0.022 0.000 0.298 53 R C -0.570 175.855 176.300 0.209 0.000 0.961 53 R CA -0.413 55.794 56.100 0.177 0.000 0.881 53 R CB 2.071 32.493 30.300 0.203 0.000 1.159 53 R HN 0.838 nan 8.270 nan 0.000 0.450 54 T N -1.553 113.079 114.554 0.130 0.000 2.912 54 T HA 0.261 4.598 4.350 -0.022 0.000 0.288 54 T C -0.383 174.320 174.700 0.005 0.000 1.030 54 T CA -0.919 61.259 62.100 0.130 0.000 1.020 54 T CB 1.280 70.152 68.868 0.008 0.000 1.056 54 T HN 0.614 nan 8.240 nan 0.000 0.480 55 D N 0.272 120.684 120.400 0.020 0.000 2.927 55 D HA -0.134 4.493 4.640 -0.022 0.000 0.236 55 D C -0.363 175.626 176.300 -0.519 0.000 1.163 55 D CA 0.326 54.210 54.000 -0.193 0.000 0.801 55 D CB -1.566 39.185 40.800 -0.082 0.000 0.975 55 D HN 0.724 nan 8.370 nan 0.000 0.413 56 C N 1.025 119.654 119.300 -1.119 0.000 2.370 56 C HA 0.584 5.030 4.460 -0.022 0.000 0.354 56 C C 0.304 174.426 174.990 -1.447 0.000 1.218 56 C CA -0.616 57.542 59.018 -1.433 0.000 2.154 56 C CB 0.555 27.015 27.740 -2.132 0.000 2.391 56 C HN 0.313 nan 8.230 nan 0.000 0.540 57 Y N 1.155 120.848 120.300 -1.011 0.000 2.349 57 Y HA 0.593 5.128 4.550 -0.026 0.000 0.324 57 Y C -0.329 175.121 175.900 -0.751 0.000 1.005 57 Y CA -0.399 57.327 58.100 -0.624 0.000 1.240 57 Y CB 0.633 38.868 38.460 -0.375 0.000 1.117 57 Y HN 0.514 nan 8.280 nan 0.000 0.463 58 F N 2.028 121.937 119.950 -0.068 0.000 2.546 58 F HA 0.398 4.910 4.527 -0.024 0.000 0.320 58 F C 0.162 175.965 175.800 0.005 0.000 1.076 58 F CA -1.342 56.632 58.000 -0.044 0.000 0.928 58 F CB 1.440 40.400 39.000 -0.065 0.000 1.189 58 F HN 0.472 nan 8.300 nan 0.000 0.465 59 D N -0.521 120.007 120.400 0.213 0.000 2.506 59 D HA 0.115 4.742 4.640 -0.022 0.000 0.272 59 D C 0.569 176.934 176.300 0.108 0.000 1.214 59 D CA -0.361 53.713 54.000 0.123 0.000 1.067 59 D CB 0.240 41.088 40.800 0.080 0.000 1.117 59 D HN 0.582 nan 8.370 nan 0.000 0.578 60 D N -1.474 118.966 120.400 0.066 0.000 2.218 60 D HA -0.171 4.456 4.640 -0.022 0.000 0.204 60 D C 1.532 177.849 176.300 0.027 0.000 0.976 60 D CA 1.736 55.763 54.000 0.044 0.000 0.853 60 D CB 0.026 40.844 40.800 0.030 0.000 0.939 60 D HN 0.312 nan 8.370 nan 0.000 0.481 61 S N -1.592 114.125 115.700 0.029 0.000 2.593 61 S HA 0.256 4.713 4.470 -0.022 0.000 0.217 61 S C 1.639 176.233 174.600 -0.010 0.000 0.966 61 S CA 0.402 58.608 58.200 0.009 0.000 0.914 61 S CB 0.238 63.446 63.200 0.014 0.000 0.776 61 S HN 0.422 nan 8.310 nan 0.000 0.523 62 G N 0.436 109.232 108.800 -0.007 0.000 2.132 62 G HA2 -0.211 3.735 3.960 -0.022 0.000 0.228 62 G HA3 -0.211 3.735 3.960 -0.022 0.000 0.228 62 G C -0.077 174.800 174.900 -0.038 0.000 1.000 62 G CA 0.175 45.207 45.100 -0.114 0.000 0.693 62 G HN 0.912 nan 8.290 nan 0.000 0.515 63 S N -0.530 115.252 115.700 0.137 0.000 2.475 63 S HA 0.921 5.378 4.470 -0.022 0.000 0.298 63 S C 0.697 175.487 174.600 0.317 0.000 1.119 63 S CA 0.919 59.233 58.200 0.191 0.000 1.085 63 S CB 1.656 64.911 63.200 0.091 0.000 1.028 63 S HN 1.994 nan 8.310 nan 0.000 0.489 64 G N 3.035 111.999 108.800 0.273 0.000 2.600 64 G HA2 0.386 4.333 3.960 -0.022 0.000 0.103 64 G HA3 0.386 4.333 3.960 -0.022 0.000 0.103 64 G C -1.747 173.103 174.900 -0.083 0.000 1.090 64 G CA 0.150 45.265 45.100 0.024 0.000 1.090 64 G HN 1.075 nan 8.290 nan 0.000 0.500 65 I N -0.439 119.924 120.570 -0.346 0.000 2.828 65 I HA 0.681 4.837 4.170 -0.022 0.000 0.295 65 I C -1.161 174.725 176.117 -0.385 0.000 1.459 65 I CA -0.776 60.381 61.300 -0.238 0.000 1.015 65 I CB 1.640 39.555 38.000 -0.141 0.000 1.345 65 I HN 0.806 nan 8.210 nan 0.000 0.449 66 C N 5.500 124.659 119.300 -0.236 0.000 2.493 66 C HA 0.479 4.926 4.460 -0.022 0.000 0.326 66 C C 1.476 176.414 174.990 -0.086 0.000 1.200 66 C CA -0.733 58.152 59.018 -0.221 0.000 1.739 66 C CB 1.664 29.340 27.740 -0.108 0.000 2.300 66 C HN 0.853 nan 8.230 nan 0.000 0.500 67 K N 0.413 120.773 120.400 -0.066 0.000 2.217 67 K HA -0.018 4.289 4.320 -0.022 0.000 0.202 67 K C 0.832 177.428 176.600 -0.005 0.000 1.051 67 K CA 1.136 57.409 56.287 -0.022 0.000 0.952 67 K CB 0.037 32.532 32.500 -0.008 0.000 0.736 67 K HN 0.913 nan 8.250 nan 0.000 0.453 68 T N -3.918 110.643 114.554 0.013 0.000 2.900 68 T HA 0.501 4.838 4.350 -0.022 0.000 0.295 68 T C 0.639 175.408 174.700 0.114 0.000 1.044 68 T CA -0.245 61.885 62.100 0.049 0.000 0.995 68 T CB 1.987 70.884 68.868 0.048 0.000 1.072 68 T HN 0.262 nan 8.240 nan 0.000 0.473 69 G N 1.732 110.613 108.800 0.136 0.000 2.153 69 G HA2 -0.237 3.709 3.960 -0.022 0.000 0.252 69 G HA3 -0.237 3.709 3.960 -0.022 0.000 0.252 69 G C -0.170 174.952 174.900 0.370 0.000 0.994 69 G CA 0.269 45.539 45.100 0.282 0.000 0.698 69 G HN 1.219 nan 8.290 nan 0.000 0.521 70 D N 0.006 120.525 120.400 0.197 0.000 2.488 70 D HA 0.352 4.978 4.640 -0.022 0.000 0.238 70 D C 1.234 177.673 176.300 0.232 0.000 1.138 70 D CA 0.793 54.906 54.000 0.187 0.000 0.873 70 D CB 0.202 41.052 40.800 0.084 0.000 1.183 70 D HN 0.748 nan 8.370 nan 0.000 0.458 71 c N 2.952 121.713 118.600 0.268 0.000 2.439 71 c HA 0.808 5.364 4.570 -0.022 0.000 0.298 71 c C 1.180 175.368 174.090 0.162 0.000 1.094 71 c CA -0.276 56.209 56.329 0.259 0.000 1.609 71 c CB -0.398 42.339 42.510 0.379 0.000 1.723 71 c HN 0.832 nan 8.230 nan 0.000 0.423 72 G N 1.565 110.433 108.800 0.113 0.000 2.225 72 G HA2 0.210 4.157 3.960 -0.022 0.000 0.267 72 G HA3 0.210 4.157 3.960 -0.022 0.000 0.267 72 G C 1.213 176.166 174.900 0.088 0.000 1.024 72 G CA 0.797 45.944 45.100 0.079 0.000 0.784 72 G HN 2.739 nan 8.290 nan 0.000 0.507 73 G N -2.001 106.868 108.800 0.116 0.000 2.153 73 G HA2 -0.217 3.730 3.960 -0.022 0.000 0.252 73 G HA3 -0.217 3.730 3.960 -0.022 0.000 0.252 73 G C 0.321 175.361 174.900 0.234 0.000 0.994 73 G CA 0.731 45.918 45.100 0.145 0.000 0.698 73 G HN 1.381 nan 8.290 nan 0.000 0.521 74 L N -0.545 120.792 121.223 0.189 0.000 2.331 74 L HA 0.568 4.895 4.340 -0.022 0.000 0.275 74 L C 1.652 178.442 176.870 -0.134 0.000 1.022 74 L CA -1.134 53.739 54.840 0.056 0.000 0.812 74 L CB 1.359 43.424 42.059 0.009 0.000 1.257 74 L HN 0.078 nan 8.230 nan 0.000 0.435 75 L N 2.157 122.985 121.223 -0.658 0.000 2.027 75 L HA 0.000 4.327 4.340 -0.022 0.000 0.206 75 L C 1.136 177.792 176.870 -0.357 0.000 1.074 75 L CA 1.678 55.934 54.840 -0.973 0.000 0.745 75 L CB -0.211 41.214 42.059 -1.057 0.000 0.898 75 L HN 0.472 nan 8.230 nan 0.000 0.433 76 R N 0.119 120.486 120.500 -0.221 0.000 2.287 76 R HA 0.249 4.575 4.340 -0.022 0.000 0.327 76 R C -0.555 175.724 176.300 -0.035 0.000 1.109 76 R CA -0.586 55.452 56.100 -0.103 0.000 1.013 76 R CB -0.066 30.186 30.300 -0.080 0.000 1.126 76 R HN 0.262 nan 8.270 nan 0.000 0.503 77 c N 2.528 121.126 118.600 -0.004 0.000 2.653 77 c HA 0.068 4.625 4.570 -0.022 0.000 0.421 77 c C 1.523 175.651 174.090 0.064 0.000 1.334 77 c CA -0.119 56.248 56.329 0.063 0.000 1.885 77 c CB 0.108 42.682 42.510 0.106 0.000 2.645 77 c HN 0.784 nan 8.230 nan 0.000 0.601 78 K N 1.372 121.808 120.400 0.060 0.000 2.412 78 K HA 0.183 4.490 4.320 -0.022 0.000 0.202 78 K C 0.565 177.154 176.600 -0.018 0.000 1.102 78 K CA 0.034 56.332 56.287 0.019 0.000 1.027 78 K CB 0.410 32.908 32.500 -0.002 0.000 0.931 78 K HN 0.548 nan 8.250 nan 0.000 0.557 79 R N 0.152 120.668 120.500 0.026 0.000 2.905 79 R HA 0.378 4.704 4.340 -0.022 0.000 0.260 79 R C -0.451 175.917 176.300 0.113 0.000 1.086 79 R CA -0.833 55.222 56.100 -0.076 0.000 0.978 79 R CB 0.303 30.575 30.300 -0.047 0.000 1.215 79 R HN -0.173 nan 8.270 nan 0.000 0.480 80 F N 0.021 119.993 119.950 0.037 0.000 2.440 80 F HA 0.383 4.901 4.527 -0.015 0.000 0.323 80 F C 1.587 177.287 175.800 -0.168 0.000 1.192 80 F CA -0.072 57.810 58.000 -0.196 0.000 1.252 80 F CB 0.173 38.983 39.000 -0.315 0.000 1.214 80 F HN 0.529 nan 8.300 nan 0.000 0.578 81 G N 0.453 109.069 108.800 -0.307 0.000 2.437 81 G HA2 0.412 4.359 3.960 -0.022 0.000 0.319 81 G HA3 0.412 4.359 3.960 -0.022 0.000 0.319 81 G C -0.723 174.089 174.900 -0.147 0.000 1.158 81 G CA -0.929 44.117 45.100 -0.091 0.000 0.899 81 G HN 0.590 nan 8.290 nan 0.000 0.502 82 R N 1.511 122.002 120.500 -0.015 0.000 2.442 82 R HA 0.198 4.525 4.340 -0.022 0.000 0.291 82 R C -2.200 174.062 176.300 -0.063 0.000 1.069 82 R CA -1.081 54.997 56.100 -0.036 0.000 1.022 82 R CB 0.486 30.786 30.300 0.001 0.000 0.976 82 R HN 0.210 nan 8.270 nan 0.000 0.443 83 P HA 0.019 nan 4.420 nan 0.000 0.268 83 P C -2.522 174.762 177.300 -0.028 0.000 1.208 83 P CA -0.790 62.268 63.100 -0.070 0.000 0.777 83 P CB 0.314 31.971 31.700 -0.072 0.000 0.875 84 P HA 0.202 nan 4.420 nan 0.000 0.294 84 P C -1.122 176.184 177.300 0.010 0.000 1.294 84 P CA -0.225 62.887 63.100 0.021 0.000 0.827 84 P CB 0.832 32.587 31.700 0.092 0.000 0.992 85 T N -1.514 113.022 114.554 -0.030 0.000 3.031 85 T HA 0.315 4.651 4.350 -0.022 0.000 0.305 85 T C -0.185 174.496 174.700 -0.032 0.000 0.985 85 T CA -0.595 61.480 62.100 -0.041 0.000 1.008 85 T CB -0.016 68.730 68.868 -0.203 0.000 1.005 85 T HN 0.183 nan 8.240 nan 0.000 0.444 86 T N 4.645 119.179 114.554 -0.033 0.000 2.888 86 T HA 0.395 4.732 4.350 -0.022 0.000 0.301 86 T C 0.079 174.833 174.700 0.089 0.000 1.001 86 T CA -0.307 61.800 62.100 0.012 0.000 1.147 86 T CB 0.024 68.818 68.868 -0.123 0.000 0.931 86 T HN 0.540 nan 8.240 nan 0.000 0.541 87 L N 2.408 123.677 121.223 0.076 0.000 2.333 87 L HA 0.627 4.954 4.340 -0.022 0.000 0.280 87 L C 0.275 177.203 176.870 0.097 0.000 1.004 87 L CA -1.193 53.680 54.840 0.054 0.000 0.820 87 L CB 1.535 43.535 42.059 -0.099 0.000 1.247 87 L HN 0.695 nan 8.230 nan 0.000 0.416 88 A N 3.704 126.570 122.820 0.077 0.000 2.269 88 A HA 0.578 4.885 4.320 -0.022 0.000 0.302 88 A C -0.341 177.292 177.584 0.082 0.000 1.266 88 A CA -0.334 51.684 52.037 -0.031 0.000 0.894 88 A CB 0.231 18.911 19.000 -0.533 0.000 1.147 88 A HN 0.759 nan 8.150 nan 0.000 0.537 89 E N 1.282 121.647 120.200 0.275 0.000 2.238 89 E HA 0.678 5.015 4.350 -0.022 0.000 0.267 89 E C -1.410 175.408 176.600 0.364 0.000 0.887 89 E CA -0.436 56.020 56.400 0.092 0.000 0.769 89 E CB 2.164 31.847 29.700 -0.028 0.000 1.187 89 E HN 0.643 nan 8.360 nan 0.000 0.416 90 F N -1.618 118.435 119.950 0.173 0.000 2.665 90 F HA 0.649 5.163 4.527 -0.021 0.000 0.308 90 F C -0.933 174.956 175.800 0.148 0.000 1.112 90 F CA -0.914 57.206 58.000 0.200 0.000 0.972 90 F CB 1.511 40.681 39.000 0.284 0.000 1.295 90 F HN 0.130 nan 8.300 nan 0.000 0.440 91 S N 2.613 118.515 115.700 0.337 0.000 2.557 91 S HA 0.798 5.254 4.470 -0.022 0.000 0.291 91 S C -1.038 173.750 174.600 0.314 0.000 1.116 91 S CA -0.737 57.630 58.200 0.278 0.000 0.992 91 S CB 1.603 64.935 63.200 0.220 0.000 1.028 91 S HN 0.641 nan 8.310 nan 0.000 0.484 92 L N 2.418 123.803 121.223 0.270 0.000 2.334 92 L HA 0.559 4.886 4.340 -0.022 0.000 0.273 92 L C -0.067 176.887 176.870 0.140 0.000 1.013 92 L CA -1.008 53.965 54.840 0.222 0.000 0.816 92 L CB 0.949 43.164 42.059 0.260 0.000 1.278 92 L HN 0.789 nan 8.230 nan 0.000 0.431 93 N N 1.043 119.798 118.700 0.092 0.000 2.738 93 N HA -0.172 4.554 4.740 -0.022 0.000 0.249 93 N C -0.924 174.600 175.510 0.023 0.000 1.047 93 N CA 0.331 53.408 53.050 0.045 0.000 0.707 93 N CB -0.858 37.650 38.487 0.035 0.000 0.937 93 N HN 0.507 nan 8.380 nan 0.000 0.545 94 Q N 0.609 120.459 119.800 0.084 0.000 2.430 94 Q HA 0.219 4.545 4.340 -0.022 0.000 0.245 94 Q C -0.188 175.938 176.000 0.210 0.000 1.021 94 Q CA -0.445 55.429 55.803 0.118 0.000 0.867 94 Q CB 0.205 29.175 28.738 0.386 0.000 1.210 94 Q HN 0.449 nan 8.270 nan 0.000 0.487 95 Y N 0.874 121.243 120.300 0.114 0.000 3.305 95 Y HA -0.317 4.219 4.550 -0.023 0.000 0.212 95 Y C 1.321 177.261 175.900 0.066 0.000 1.248 95 Y CA 0.959 59.114 58.100 0.092 0.000 1.359 95 Y CB -1.954 36.571 38.460 0.109 0.000 1.407 95 Y HN 0.955 nan 8.280 nan 0.000 0.572 96 G N -1.619 107.241 108.800 0.101 0.000 2.179 96 G HA2 -0.284 3.663 3.960 -0.022 0.000 0.260 96 G HA3 -0.284 3.663 3.960 -0.022 0.000 0.260 96 G C 0.215 175.122 174.900 0.012 0.000 0.977 96 G CA 0.405 45.538 45.100 0.055 0.000 0.641 96 G HN 0.287 nan 8.290 nan 0.000 0.533 97 K N 0.255 120.646 120.400 -0.015 0.000 2.400 97 K HA 0.666 4.973 4.320 -0.022 0.000 0.246 97 K C -1.192 175.268 176.600 -0.235 0.000 0.995 97 K CA -0.815 55.364 56.287 -0.179 0.000 0.840 97 K CB 1.570 33.862 32.500 -0.347 0.000 1.293 97 K HN 0.077 nan 8.250 nan 0.000 0.445 98 D N 0.485 120.708 120.400 -0.294 0.000 2.252 98 D HA 0.394 5.020 4.640 -0.022 0.000 0.245 98 D C -0.846 175.202 176.300 -0.421 0.000 1.009 98 D CA -0.144 53.750 54.000 -0.176 0.000 0.870 98 D CB 0.876 41.723 40.800 0.077 0.000 1.251 98 D HN 0.208 nan 8.370 nan 0.000 0.460 99 Y N 0.610 120.984 120.300 0.124 0.000 2.361 99 Y HA 0.469 5.005 4.550 -0.023 0.000 0.337 99 Y C 0.192 176.149 175.900 0.095 0.000 0.965 99 Y CA -1.026 57.133 58.100 0.098 0.000 1.091 99 Y CB 1.365 39.889 38.460 0.106 0.000 1.182 99 Y HN 0.224 nan 8.280 nan 0.000 0.450 100 I N 0.352 121.019 120.570 0.162 0.000 2.689 100 I HA 0.944 5.101 4.170 -0.022 0.000 0.299 100 I C -1.492 174.719 176.117 0.156 0.000 1.059 100 I CA -0.828 60.508 61.300 0.060 0.000 1.055 100 I CB 2.659 40.336 38.000 -0.538 0.000 1.243 100 I HN 0.642 nan 8.210 nan 0.000 0.425 101 D N 3.758 124.343 120.400 0.308 0.000 2.639 101 D HA 0.587 5.214 4.640 -0.022 0.000 0.271 101 D C -1.301 175.261 176.300 0.437 0.000 1.254 101 D CA -0.640 53.566 54.000 0.344 0.000 0.810 101 D CB 1.752 42.822 40.800 0.451 0.000 1.351 101 D HN 0.608 nan 8.370 nan 0.000 0.427 102 I N 0.392 121.189 120.570 0.377 0.000 2.493 102 I HA 0.551 4.707 4.170 -0.022 0.000 0.298 102 I C -0.518 175.794 176.117 0.325 0.000 0.998 102 I CA -0.818 60.679 61.300 0.329 0.000 1.137 102 I CB 1.933 40.113 38.000 0.300 0.000 1.310 102 I HN 0.409 nan 8.210 nan 0.000 0.445 103 S N 3.781 119.614 115.700 0.221 0.000 2.521 103 S HA 0.424 4.881 4.470 -0.022 0.000 0.295 103 S C -0.136 174.532 174.600 0.114 0.000 1.098 103 S CA -0.668 57.641 58.200 0.180 0.000 0.999 103 S CB 1.128 64.337 63.200 0.014 0.000 1.034 103 S HN 0.601 nan 8.310 nan 0.000 0.483 104 N N 3.740 122.496 118.700 0.094 0.000 2.214 104 N HA 0.263 4.990 4.740 -0.022 0.000 0.214 104 N C 1.166 176.549 175.510 -0.212 0.000 1.132 104 N CA 0.047 53.071 53.050 -0.043 0.000 0.856 104 N CB 0.111 38.573 38.487 -0.043 0.000 1.020 104 N HN 0.621 nan 8.380 nan 0.000 0.509 105 I N 0.410 120.921 120.570 -0.099 0.000 2.361 105 I HA -0.184 3.973 4.170 -0.022 0.000 0.251 105 I C 1.102 177.134 176.117 -0.141 0.000 1.133 105 I CA 1.155 62.393 61.300 -0.102 0.000 1.413 105 I CB 0.149 38.104 38.000 -0.075 0.000 1.073 105 I HN -0.137 nan 8.210 nan 0.000 0.424 106 K N 1.472 121.778 120.400 -0.156 0.000 2.570 106 K HA 0.352 4.658 4.320 -0.022 0.000 0.210 106 K C 0.455 176.984 176.600 -0.117 0.000 1.048 106 K CA 0.302 56.500 56.287 -0.148 0.000 1.167 106 K CB 0.112 32.497 32.500 -0.191 0.000 0.892 106 K HN 0.357 nan 8.250 nan 0.000 0.480 107 G N 1.430 110.132 108.800 -0.163 0.000 2.725 107 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.220 107 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.220 107 G C -1.142 173.855 174.900 0.161 0.000 1.357 107 G CA -0.678 44.398 45.100 -0.042 0.000 0.866 107 G HN 0.232 nan 8.290 nan 0.000 0.548 108 F N 1.624 121.699 119.950 0.209 0.000 2.561 108 F HA 0.651 5.146 4.527 -0.054 0.000 0.313 108 F C 0.683 176.605 175.800 0.204 0.000 1.126 108 F CA -0.144 58.004 58.000 0.248 0.000 0.918 108 F CB 1.774 41.016 39.000 0.403 0.000 1.199 108 F HN 0.713 nan 8.300 nan 0.000 0.444 109 N N 2.986 121.505 118.700 -0.302 0.000 2.677 109 N HA 0.184 4.910 4.740 -0.022 0.000 0.242 109 N C -1.133 174.201 175.510 -0.293 0.000 1.044 109 N CA 0.388 53.358 53.050 -0.133 0.000 0.934 109 N CB 0.747 39.218 38.487 -0.028 0.000 1.595 109 N HN 0.238 nan 8.380 nan 0.000 0.459 110 V N 2.961 122.552 119.914 -0.539 0.000 2.656 110 V HA 0.527 4.634 4.120 -0.022 0.000 0.307 110 V C -2.516 173.402 176.094 -0.294 0.000 1.051 110 V CA -1.779 60.405 62.300 -0.193 0.000 0.893 110 V CB 2.579 34.399 31.823 -0.005 0.000 0.999 110 V HN 0.121 nan 8.190 nan 0.000 0.426 111 P HA 0.250 nan 4.420 nan 0.000 0.271 111 P C -0.861 176.608 177.300 0.282 0.000 1.218 111 P CA -0.207 63.105 63.100 0.353 0.000 0.780 111 P CB 1.012 32.959 31.700 0.412 0.000 0.901 112 M N 2.451 122.210 119.600 0.265 0.000 2.378 112 M HA 0.375 4.842 4.480 -0.022 0.000 0.289 112 M C -1.649 174.748 176.300 0.163 0.000 1.136 112 M CA -0.690 54.725 55.300 0.192 0.000 0.917 112 M CB 2.301 35.020 32.600 0.199 0.000 1.669 112 M HN 0.201 nan 8.290 nan 0.000 0.461 113 N N 2.751 121.510 118.700 0.099 0.000 2.362 113 N HA 0.598 5.324 4.740 -0.022 0.000 0.298 113 N C -2.149 173.471 175.510 0.183 0.000 1.048 113 N CA -0.411 52.717 53.050 0.130 0.000 0.858 113 N CB 1.362 39.902 38.487 0.088 0.000 1.218 113 N HN 0.532 nan 8.380 nan 0.000 0.488 114 F N 2.997 122.971 119.950 0.039 0.000 2.500 114 F HA 0.564 5.077 4.527 -0.022 0.000 0.349 114 F C -1.207 174.634 175.800 0.069 0.000 1.127 114 F CA -0.886 57.143 58.000 0.048 0.000 0.998 114 F CB 0.543 39.592 39.000 0.082 0.000 1.237 114 F HN 0.341 nan 8.300 nan 0.000 0.439 115 S N 7.148 122.988 115.700 0.233 0.000 2.548 115 S HA 0.638 5.095 4.470 -0.022 0.000 0.286 115 S C -2.798 171.840 174.600 0.064 0.000 1.098 115 S CA -1.292 56.943 58.200 0.057 0.000 0.930 115 S CB 2.829 66.051 63.200 0.036 0.000 1.070 115 S HN 0.425 nan 8.310 nan 0.000 0.480 116 P HA 0.163 nan 4.420 nan 0.000 0.274 116 P C 0.569 177.722 177.300 -0.245 0.000 1.237 116 P CA -0.219 62.714 63.100 -0.278 0.000 0.793 116 P CB 0.475 32.016 31.700 -0.265 0.000 0.977 117 T N -2.722 111.629 114.554 -0.339 0.000 3.081 117 T HA 0.022 4.358 4.350 -0.022 0.000 0.255 117 T C 0.941 175.525 174.700 -0.194 0.000 1.113 117 T CA 0.471 62.435 62.100 -0.227 0.000 1.082 117 T CB -0.629 68.106 68.868 -0.222 0.000 0.939 117 T HN 0.445 nan 8.240 nan 0.000 0.506 118 T N 0.803 115.221 114.554 -0.226 0.000 2.913 118 T HA 0.321 4.657 4.350 -0.022 0.000 0.287 118 T C 1.148 175.773 174.700 -0.125 0.000 1.008 118 T CA -0.763 61.238 62.100 -0.166 0.000 1.067 118 T CB 0.909 69.668 68.868 -0.182 0.000 0.996 118 T HN 0.240 nan 8.240 nan 0.000 0.513 119 R N 2.246 122.689 120.500 -0.094 0.000 2.316 119 R HA 0.062 4.389 4.340 -0.022 0.000 0.202 119 R C 2.224 178.483 176.300 -0.068 0.000 1.029 119 R CA 0.700 56.757 56.100 -0.071 0.000 1.018 119 R CB -0.240 30.027 30.300 -0.056 0.000 0.888 119 R HN 0.759 nan 8.270 nan 0.000 0.471 120 G N 0.420 109.172 108.800 -0.080 0.000 2.776 120 G HA2 -0.068 3.878 3.960 -0.022 0.000 0.209 120 G HA3 -0.068 3.878 3.960 -0.022 0.000 0.209 120 G C 0.426 175.288 174.900 -0.064 0.000 1.145 120 G CA 0.501 45.559 45.100 -0.070 0.000 0.791 120 G HN 0.446 nan 8.290 nan 0.000 0.530 121 c N -2.891 115.669 118.600 -0.067 0.000 3.295 121 c HA 0.811 5.368 4.570 -0.022 0.000 0.341 121 c C -0.597 173.463 174.090 -0.050 0.000 1.418 121 c CA -1.878 54.422 56.329 -0.049 0.000 1.240 121 c CB 1.528 44.011 42.510 -0.045 0.000 1.562 121 c HN 0.257 nan 8.230 nan 0.000 0.457 122 R N 0.388 120.866 120.500 -0.037 0.000 2.532 122 R HA 0.630 4.957 4.340 -0.022 0.000 0.295 122 R C 0.493 176.773 176.300 -0.034 0.000 0.968 122 R CA 0.318 56.400 56.100 -0.030 0.000 0.916 122 R CB 1.605 31.895 30.300 -0.017 0.000 1.124 122 R HN 1.226 nan 8.270 nan 0.000 0.463 123 G N 1.159 109.943 108.800 -0.028 0.000 2.621 123 G HA2 0.343 4.290 3.960 -0.022 0.000 0.271 123 G HA3 0.343 4.290 3.960 -0.022 0.000 0.271 123 G C -1.083 173.820 174.900 0.005 0.000 1.236 123 G CA -0.488 44.595 45.100 -0.027 0.000 0.958 123 G HN 0.439 nan 8.290 nan 0.000 0.512 124 V N -0.711 119.225 119.914 0.038 0.000 2.823 124 V HA 0.896 5.002 4.120 -0.022 0.000 0.312 124 V C -0.450 175.726 176.094 0.137 0.000 1.072 124 V CA -1.090 61.263 62.300 0.087 0.000 0.937 124 V CB 1.946 33.835 31.823 0.109 0.000 1.013 124 V HN 0.944 nan 8.190 nan 0.000 0.430 125 R N 3.906 124.485 120.500 0.131 0.000 2.698 125 R HA 0.702 5.028 4.340 -0.022 0.000 0.275 125 R C -1.950 174.447 176.300 0.163 0.000 1.001 125 R CA -0.432 55.757 56.100 0.149 0.000 0.896 125 R CB 1.809 32.177 30.300 0.114 0.000 1.218 125 R HN 0.801 nan 8.270 nan 0.000 0.462 126 C N 3.856 123.285 119.300 0.215 0.000 2.801 126 C HA 0.753 5.200 4.460 -0.022 0.000 0.296 126 C C -0.007 175.187 174.990 0.340 0.000 1.054 126 C CA 0.125 59.303 59.018 0.266 0.000 1.442 126 C CB 0.156 28.104 27.740 0.345 0.000 1.860 126 C HN 0.857 nan 8.230 nan 0.000 0.459 127 A N 3.290 126.246 122.820 0.228 0.000 2.661 127 A HA 0.723 5.029 4.320 -0.022 0.000 0.278 127 A C 0.867 178.536 177.584 0.142 0.000 1.090 127 A CA 0.630 52.810 52.037 0.237 0.000 0.969 127 A CB -0.226 18.885 19.000 0.185 0.000 1.240 127 A HN 1.307 nan 8.150 nan 0.000 0.578 128 A N 0.111 122.956 122.820 0.043 0.000 2.386 128 A HA 0.398 4.705 4.320 -0.022 0.000 0.246 128 A C 0.190 177.725 177.584 -0.081 0.000 1.089 128 A CA 0.239 52.253 52.037 -0.039 0.000 0.790 128 A CB 0.036 18.971 19.000 -0.109 0.000 1.042 128 A HN 0.214 nan 8.150 nan 0.000 0.497 129 D N 1.206 121.574 120.400 -0.053 0.000 2.688 129 D HA 0.208 4.834 4.640 -0.022 0.000 0.228 129 D C 0.950 177.192 176.300 -0.097 0.000 1.116 129 D CA 0.049 54.039 54.000 -0.017 0.000 1.023 129 D CB -0.670 40.152 40.800 0.037 0.000 1.100 129 D HN 0.417 nan 8.370 nan 0.000 0.487 130 I N 0.673 121.045 120.570 -0.330 0.000 2.226 130 I HA -0.256 3.901 4.170 -0.022 0.000 0.245 130 I C 2.126 178.237 176.117 -0.011 0.000 1.100 130 I CA 0.527 61.620 61.300 -0.346 0.000 1.374 130 I CB 0.106 37.566 38.000 -0.900 0.000 1.057 130 I HN 0.199 nan 8.210 nan 0.000 0.413 131 V N 0.933 120.900 119.914 0.089 0.000 2.343 131 V HA -0.199 3.908 4.120 -0.022 0.000 0.247 131 V C 2.557 178.709 176.094 0.097 0.000 1.051 131 V CA 2.107 64.505 62.300 0.163 0.000 1.036 131 V CB -1.388 30.574 31.823 0.232 0.000 0.654 131 V HN 0.571 nan 8.190 nan 0.000 0.451 132 G N -1.210 107.640 108.800 0.084 0.000 2.471 132 G HA2 -0.203 3.744 3.960 -0.022 0.000 0.219 132 G HA3 -0.203 3.744 3.960 -0.022 0.000 0.219 132 G C 1.415 176.348 174.900 0.055 0.000 1.125 132 G CA 0.434 45.571 45.100 0.062 0.000 0.775 132 G HN 0.578 nan 8.290 nan 0.000 0.548 133 Q N -1.085 118.766 119.800 0.085 0.000 2.282 133 Q HA 0.164 4.490 4.340 -0.022 0.000 0.206 133 Q C 0.657 176.698 176.000 0.069 0.000 0.878 133 Q CA -0.551 55.329 55.803 0.128 0.000 0.944 133 Q CB 0.687 29.543 28.738 0.197 0.000 1.100 133 Q HN 0.327 nan 8.270 nan 0.000 0.509 134 c N 3.421 122.014 118.600 -0.012 0.000 2.596 134 c HA 0.131 4.688 4.570 -0.022 0.000 0.414 134 c C -1.945 171.918 174.090 -0.379 0.000 1.396 134 c CA -1.473 54.678 56.329 -0.297 0.000 1.698 134 c CB -0.078 42.370 42.510 -0.104 0.000 2.572 134 c HN 0.214 nan 8.230 nan 0.000 0.604 135 P HA 0.141 nan 4.420 nan 0.000 0.267 135 P C 0.340 177.530 177.300 -0.184 0.000 1.200 135 P CA 0.461 63.378 63.100 -0.305 0.000 0.772 135 P CB 0.502 32.054 31.700 -0.247 0.000 0.855 136 A N 3.948 126.710 122.820 -0.097 0.000 1.917 136 A HA -0.274 4.032 4.320 -0.022 0.000 0.219 136 A C 1.811 179.347 177.584 -0.081 0.000 1.182 136 A CA 1.809 53.805 52.037 -0.069 0.000 0.633 136 A CB -1.033 17.947 19.000 -0.033 0.000 0.819 136 A HN 0.562 nan 8.150 nan 0.000 0.448 137 K N -0.688 119.674 120.400 -0.063 0.000 2.280 137 K HA 0.046 4.353 4.320 -0.022 0.000 0.202 137 K C 1.392 177.858 176.600 -0.223 0.000 1.047 137 K CA 1.004 57.240 56.287 -0.085 0.000 0.942 137 K CB -0.211 32.330 32.500 0.069 0.000 0.739 137 K HN 0.509 nan 8.250 nan 0.000 0.457 138 L N 0.435 121.508 121.223 -0.250 0.000 2.554 138 L HA 0.068 4.394 4.340 -0.022 0.000 0.225 138 L C 0.233 177.021 176.870 -0.137 0.000 1.104 138 L CA -0.008 54.683 54.840 -0.249 0.000 0.866 138 L CB 0.059 41.955 42.059 -0.271 0.000 1.047 138 L HN -0.011 nan 8.230 nan 0.000 0.468 139 K N 1.655 121.985 120.400 -0.117 0.000 2.448 139 K HA 0.302 4.609 4.320 -0.022 0.000 0.278 139 K C 0.144 176.710 176.600 -0.057 0.000 1.009 139 K CA -0.264 55.986 56.287 -0.063 0.000 0.995 139 K CB 0.967 33.433 32.500 -0.057 0.000 0.917 139 K HN 0.034 nan 8.250 nan 0.000 0.481 140 A N 4.915 127.721 122.820 -0.023 0.000 2.290 140 A HA 0.309 4.616 4.320 -0.022 0.000 0.310 140 A C -1.815 175.755 177.584 -0.024 0.000 1.202 140 A CA -1.554 50.466 52.037 -0.028 0.000 0.837 140 A CB 0.589 19.587 19.000 -0.004 0.000 1.139 140 A HN 0.522 nan 8.150 nan 0.000 0.509 141 P HA -0.091 nan 4.420 nan 0.000 0.218 141 P C 1.294 178.581 177.300 -0.022 0.000 1.148 141 P CA 1.762 64.844 63.100 -0.030 0.000 0.822 141 P CB 0.327 32.005 31.700 -0.037 0.000 0.784 142 G N -1.748 107.040 108.800 -0.019 0.000 3.233 142 G HA2 0.451 4.397 3.960 -0.022 0.000 0.227 142 G HA3 0.451 4.397 3.960 -0.022 0.000 0.227 142 G C 0.389 175.282 174.900 -0.011 0.000 1.175 142 G CA 0.273 45.364 45.100 -0.014 0.000 0.781 142 G HN 0.541 nan 8.290 nan 0.000 0.542 143 G N -1.850 106.947 108.800 -0.005 0.000 2.539 143 G HA2 0.535 4.482 3.960 -0.022 0.000 0.686 143 G HA3 0.535 4.482 3.960 -0.022 0.000 0.686 143 G C 0.294 175.215 174.900 0.034 0.000 1.258 143 G CA -0.017 45.085 45.100 0.003 0.000 0.846 143 G HN 2.120 nan 8.290 nan 0.000 0.647 144 G N -1.665 107.180 108.800 0.075 0.000 2.757 144 G HA2 0.282 4.228 3.960 -0.022 0.000 0.638 144 G HA3 0.282 4.228 3.960 -0.022 0.000 0.638 144 G C 0.256 175.253 174.900 0.161 0.000 1.344 144 G CA 0.565 45.752 45.100 0.146 0.000 0.855 144 G HN 2.501 nan 8.290 nan 0.000 0.537 145 c N 1.847 120.604 118.600 0.261 0.000 2.344 145 c HA 0.624 5.181 4.570 -0.022 0.000 0.326 145 c C 0.282 174.566 174.090 0.325 0.000 1.201 145 c CA -1.356 55.130 56.329 0.262 0.000 1.410 145 c CB -0.581 42.124 42.510 0.324 0.000 2.070 145 c HN 0.730 nan 8.230 nan 0.000 0.445 146 N N 3.854 122.652 118.700 0.163 0.000 2.479 146 N HA 0.123 4.849 4.740 -0.022 0.000 0.257 146 N C -0.024 175.601 175.510 0.192 0.000 1.232 146 N CA 0.385 53.496 53.050 0.101 0.000 0.920 146 N CB 0.869 39.331 38.487 -0.042 0.000 1.105 146 N HN 0.788 nan 8.380 nan 0.000 0.444 147 D N -0.373 120.052 120.400 0.041 0.000 2.360 147 D HA 0.067 4.694 4.640 -0.022 0.000 0.242 147 D C 0.550 176.827 176.300 -0.038 0.000 1.184 147 D CA -0.466 53.521 54.000 -0.022 0.000 0.930 147 D CB 0.803 41.521 40.800 -0.138 0.000 1.161 147 D HN 0.415 nan 8.370 nan 0.000 0.447 148 A N 1.188 123.989 122.820 -0.032 0.000 2.014 148 A HA -0.107 4.199 4.320 -0.022 0.000 0.218 148 A C 2.350 179.877 177.584 -0.095 0.000 1.163 148 A CA 0.964 52.878 52.037 -0.204 0.000 0.652 148 A CB -0.932 17.764 19.000 -0.506 0.000 0.808 148 A HN 0.757 nan 8.150 nan 0.000 0.449 149 c N -0.946 117.681 118.600 0.045 0.000 2.436 149 c HA -0.109 4.447 4.570 -0.022 0.000 0.277 149 c C 2.961 177.065 174.090 0.025 0.000 1.241 149 c CA 2.029 58.426 56.329 0.114 0.000 1.721 149 c CB -1.381 41.198 42.510 0.115 0.000 2.043 149 c HN 0.615 nan 8.230 nan 0.000 0.472 150 T N 0.388 114.920 114.554 -0.037 0.000 2.665 150 T HA -0.186 4.151 4.350 -0.022 0.000 0.268 150 T C 1.708 176.324 174.700 -0.139 0.000 1.035 150 T CA 2.152 64.207 62.100 -0.075 0.000 1.151 150 T CB -0.346 68.472 68.868 -0.083 0.000 0.862 150 T HN 0.455 nan 8.240 nan 0.000 0.438 151 V N -0.104 119.655 119.914 -0.258 0.000 2.323 151 V HA -0.015 4.092 4.120 -0.022 0.000 0.244 151 V C 1.932 177.698 176.094 -0.546 0.000 1.041 151 V CA 1.585 63.575 62.300 -0.517 0.000 1.025 151 V CB -0.524 30.768 31.823 -0.886 0.000 0.656 151 V HN 0.410 nan 8.190 nan 0.000 0.451 152 F N -1.431 118.475 119.950 -0.075 0.000 2.622 152 F HA 0.271 4.788 4.527 -0.016 0.000 0.288 152 F C 1.231 177.082 175.800 0.085 0.000 1.120 152 F CA -0.254 57.760 58.000 0.024 0.000 1.423 152 F CB -0.021 39.028 39.000 0.081 0.000 1.127 152 F HN -0.007 nan 8.300 nan 0.000 0.588 153 Q N 1.511 121.444 119.800 0.222 0.000 2.463 153 Q HA -0.177 4.150 4.340 -0.022 0.000 0.299 153 Q C -0.056 176.051 176.000 0.179 0.000 1.353 153 Q CA 1.178 57.074 55.803 0.154 0.000 0.828 153 Q CB -2.489 26.298 28.738 0.082 0.000 1.157 153 Q HN 0.531 nan 8.270 nan 0.000 0.436 154 T N -4.822 109.880 114.554 0.247 0.000 2.916 154 T HA 0.561 4.898 4.350 -0.022 0.000 0.292 154 T C 1.322 176.104 174.700 0.137 0.000 1.055 154 T CA -0.148 62.055 62.100 0.171 0.000 1.009 154 T CB 1.820 70.788 68.868 0.167 0.000 1.118 154 T HN 0.093 nan 8.240 nan 0.000 0.497 155 S N 0.212 115.952 115.700 0.066 0.000 2.400 155 S HA -0.209 4.248 4.470 -0.022 0.000 0.232 155 S C 1.694 176.298 174.600 0.008 0.000 1.025 155 S CA 1.343 59.569 58.200 0.044 0.000 0.993 155 S CB -0.845 62.368 63.200 0.022 0.000 0.808 155 S HN 0.880 nan 8.310 nan 0.000 0.478 156 E N 0.213 120.362 120.200 -0.085 0.000 2.147 156 E HA -0.237 4.100 4.350 -0.022 0.000 0.199 156 E C 1.344 177.790 176.600 -0.256 0.000 1.005 156 E CA 1.740 57.983 56.400 -0.262 0.000 0.810 156 E CB -0.182 29.204 29.700 -0.523 0.000 0.736 156 E HN 0.811 nan 8.360 nan 0.000 0.460 157 Y N -1.448 118.900 120.300 0.080 0.000 2.522 157 Y HA 0.103 4.666 4.550 0.021 0.000 0.277 157 Y C 2.100 178.072 175.900 0.120 0.000 1.104 157 Y CA 0.350 58.521 58.100 0.117 0.000 1.260 157 Y CB 0.371 38.935 38.460 0.173 0.000 1.151 157 Y HN 0.243 nan 8.280 nan 0.000 0.539 158 c N -2.930 115.815 118.600 0.241 0.000 2.974 158 c HA 0.436 4.993 4.570 -0.022 0.000 0.282 158 c C 0.825 174.986 174.090 0.119 0.000 1.292 158 c CA -1.228 55.200 56.329 0.165 0.000 1.710 158 c CB -1.543 41.047 42.510 0.132 0.000 2.036 158 c HN 0.551 nan 8.230 nan 0.000 0.629 159 C N 2.603 121.972 119.300 0.116 0.000 4.424 159 C HA -0.151 4.296 4.460 -0.022 0.000 0.304 159 C C 1.809 176.837 174.990 0.063 0.000 1.344 159 C CA 1.309 60.386 59.018 0.098 0.000 2.033 159 C CB -3.480 24.340 27.740 0.132 0.000 1.264 159 C HN 0.849 nan 8.230 nan 0.000 0.750 160 T N -4.567 110.019 114.554 0.053 0.000 3.057 160 T HA 0.292 4.629 4.350 -0.022 0.000 0.254 160 T C 0.508 175.226 174.700 0.029 0.000 1.094 160 T CA 1.270 63.392 62.100 0.038 0.000 1.088 160 T CB 0.783 69.674 68.868 0.038 0.000 0.934 160 T HN 0.766 nan 8.240 nan 0.000 0.497 161 T N -0.849 113.722 114.554 0.028 0.000 2.792 161 T HA 0.560 4.896 4.350 -0.022 0.000 0.303 161 T C 0.317 175.030 174.700 0.021 0.000 1.310 161 T CA 0.547 62.660 62.100 0.021 0.000 1.007 161 T CB 1.134 70.011 68.868 0.016 0.000 1.335 161 T HN 0.849 nan 8.240 nan 0.000 0.504 162 G N 2.236 111.046 108.800 0.017 0.000 2.547 162 G HA2 -0.178 3.768 3.960 -0.022 0.000 0.271 162 G HA3 -0.178 3.768 3.960 -0.022 0.000 0.271 162 G C -0.405 174.511 174.900 0.026 0.000 1.209 162 G CA 0.587 45.697 45.100 0.016 0.000 0.959 162 G HN 0.852 nan 8.290 nan 0.000 0.563 163 K N -0.349 120.068 120.400 0.029 0.000 2.675 163 K HA 0.520 4.827 4.320 -0.022 0.000 0.224 163 K C 0.176 176.811 176.600 0.058 0.000 1.003 163 K CA -0.690 55.625 56.287 0.047 0.000 1.034 163 K CB 0.173 32.698 32.500 0.041 0.000 1.218 163 K HN 0.729 nan 8.250 nan 0.000 0.507 164 C N 1.747 121.098 119.300 0.085 0.000 2.745 164 C HA 0.514 4.960 4.460 -0.022 0.000 0.387 164 C C 1.213 176.284 174.990 0.135 0.000 1.312 164 C CA -0.003 59.066 59.018 0.086 0.000 2.204 164 C CB 0.362 28.177 27.740 0.124 0.000 2.686 164 C HN 0.971 nan 8.230 nan 0.000 0.705 165 G N 1.232 110.026 108.800 -0.010 0.000 3.015 165 G HA2 0.700 4.647 3.960 -0.022 0.000 0.281 165 G HA3 0.700 4.647 3.960 -0.022 0.000 0.281 165 G C -3.154 171.402 174.900 -0.574 0.000 1.386 165 G CA -0.795 44.244 45.100 -0.103 0.000 0.959 165 G HN 0.460 nan 8.290 nan 0.000 0.522 166 P HA 0.296 nan 4.420 nan 0.000 0.270 166 P C 0.058 177.183 177.300 -0.291 0.000 1.223 166 P CA 0.041 62.775 63.100 -0.611 0.000 0.785 166 P CB 1.017 32.574 31.700 -0.239 0.000 0.923 167 T N -3.352 111.105 114.554 -0.162 0.000 2.864 167 T HA 0.283 4.620 4.350 -0.022 0.000 0.289 167 T C 1.186 175.899 174.700 0.022 0.000 1.082 167 T CA -0.685 61.394 62.100 -0.035 0.000 1.009 167 T CB 1.195 70.137 68.868 0.123 0.000 1.234 167 T HN 0.490 nan 8.240 nan 0.000 0.526 168 E N 0.198 120.375 120.200 -0.037 0.000 2.070 168 E HA -0.289 4.048 4.350 -0.022 0.000 0.197 168 E C 1.235 177.850 176.600 0.025 0.000 1.004 168 E CA 1.630 57.971 56.400 -0.099 0.000 0.805 168 E CB -0.677 28.836 29.700 -0.312 0.000 0.744 168 E HN 0.699 nan 8.360 nan 0.000 0.451 169 Y N 2.025 122.453 120.300 0.214 0.000 2.220 169 Y HA -0.121 4.444 4.550 0.026 0.000 0.291 169 Y C 3.118 179.269 175.900 0.417 0.000 1.129 169 Y CA 1.154 59.416 58.100 0.270 0.000 1.161 169 Y CB -0.646 37.925 38.460 0.184 0.000 0.997 169 Y HN 0.274 nan 8.280 nan 0.000 0.522 170 S N 0.336 116.316 115.700 0.466 0.000 2.382 170 S HA -0.201 4.256 4.470 -0.022 0.000 0.228 170 S C 1.992 176.815 174.600 0.372 0.000 1.027 170 S CA 1.074 59.528 58.200 0.424 0.000 0.991 170 S CB -0.469 62.875 63.200 0.240 0.000 0.823 170 S HN 0.415 nan 8.310 nan 0.000 0.469 171 R N -0.130 120.517 120.500 0.246 0.000 2.120 171 R HA 0.020 4.347 4.340 -0.022 0.000 0.234 171 R C 2.101 178.500 176.300 0.163 0.000 1.123 171 R CA 1.427 57.627 56.100 0.166 0.000 0.975 171 R CB -0.603 29.755 30.300 0.095 0.000 0.866 171 R HN 0.564 nan 8.270 nan 0.000 0.446 172 F N 0.881 120.894 119.950 0.104 0.000 2.069 172 F HA -0.224 4.275 4.527 -0.046 0.000 0.298 172 F C 1.625 177.394 175.800 -0.051 0.000 1.113 172 F CA 1.489 59.481 58.000 -0.012 0.000 1.214 172 F CB -0.412 38.550 39.000 -0.064 0.000 0.978 172 F HN -0.160 nan 8.300 nan 0.000 0.474 173 F N 0.573 120.437 119.950 -0.142 0.000 2.146 173 F HA -0.095 4.408 4.527 -0.040 0.000 0.298 173 F C 2.432 178.143 175.800 -0.148 0.000 1.096 173 F CA 1.704 59.576 58.000 -0.214 0.000 1.275 173 F CB -0.841 38.202 39.000 0.071 0.000 1.008 173 F HN -0.084 nan 8.300 nan 0.000 0.480 174 K N 0.760 121.254 120.400 0.158 0.000 2.057 174 K HA -0.131 4.176 4.320 -0.022 0.000 0.206 174 K C 2.203 178.811 176.600 0.013 0.000 1.050 174 K CA 1.185 57.533 56.287 0.103 0.000 0.935 174 K CB -0.290 32.293 32.500 0.138 0.000 0.715 174 K HN 0.006 nan 8.250 nan 0.000 0.439 175 R N 0.003 120.483 120.500 -0.034 0.000 2.092 175 R HA -0.047 4.279 4.340 -0.022 0.000 0.231 175 R C 2.150 178.389 176.300 -0.101 0.000 1.119 175 R CA 1.397 57.462 56.100 -0.058 0.000 0.970 175 R CB -0.256 30.009 30.300 -0.059 0.000 0.864 175 R HN 0.226 nan 8.270 nan 0.000 0.440 176 L N -0.771 120.331 121.223 -0.202 0.000 2.093 176 L HA -0.097 4.230 4.340 -0.022 0.000 0.208 176 L C 1.094 177.896 176.870 -0.114 0.000 1.085 176 L CA 0.528 55.237 54.840 -0.218 0.000 0.755 176 L CB 0.156 41.959 42.059 -0.427 0.000 0.904 176 L HN 0.241 nan 8.230 nan 0.000 0.435 177 C N 0.616 119.880 119.300 -0.059 0.000 3.164 177 C HA 0.351 4.798 4.460 -0.022 0.000 0.250 177 C C -1.283 173.725 174.990 0.031 0.000 1.151 177 C CA -1.645 57.381 59.018 0.013 0.000 1.449 177 C CB 0.264 28.046 27.740 0.070 0.000 1.825 177 C HN 0.069 nan 8.230 nan 0.000 0.478 178 P HA -0.095 nan 4.420 nan 0.000 0.217 178 P C 0.719 178.012 177.300 -0.012 0.000 1.148 178 P CA 1.693 64.794 63.100 0.001 0.000 0.828 178 P CB 0.203 31.901 31.700 -0.004 0.000 0.783 179 D N -1.070 119.335 120.400 0.009 0.000 2.328 179 D HA 0.215 4.842 4.640 -0.022 0.000 0.226 179 D C 0.751 177.061 176.300 0.016 0.000 1.066 179 D CA 0.248 54.249 54.000 0.001 0.000 0.861 179 D CB 0.085 40.902 40.800 0.029 0.000 0.912 179 D HN 0.139 nan 8.370 nan 0.000 0.521 180 A N 0.025 122.870 122.820 0.042 0.000 2.355 180 A HA 0.550 4.856 4.320 -0.022 0.000 0.324 180 A C -0.550 177.066 177.584 0.053 0.000 1.117 180 A CA -0.637 51.466 52.037 0.110 0.000 0.785 180 A CB 0.854 19.969 19.000 0.190 0.000 1.254 180 A HN -0.081 nan 8.150 nan 0.000 0.453 181 F N 1.452 121.428 119.950 0.044 0.000 2.578 181 F HA 0.164 4.673 4.527 -0.030 0.000 0.376 181 F C 1.793 177.609 175.800 0.027 0.000 1.085 181 F CA 1.400 59.403 58.000 0.005 0.000 1.260 181 F CB 1.020 39.996 39.000 -0.039 0.000 1.095 181 F HN 0.630 nan 8.300 nan 0.000 0.573 182 S N 2.240 118.072 115.700 0.220 0.000 2.520 182 S HA 0.211 4.668 4.470 -0.022 0.000 0.219 182 S C -0.474 174.329 174.600 0.339 0.000 1.028 182 S CA -0.038 58.311 58.200 0.248 0.000 0.921 182 S CB -0.190 63.202 63.200 0.320 0.000 0.844 182 S HN 0.634 nan 8.310 nan 0.000 0.495 183 Y N -2.957 117.431 120.300 0.146 0.000 2.689 183 Y HA 0.680 5.209 4.550 -0.035 0.000 0.333 183 Y C 0.523 176.506 175.900 0.138 0.000 1.208 183 Y CA -1.514 56.661 58.100 0.125 0.000 1.055 183 Y CB 0.604 39.149 38.460 0.142 0.000 1.304 183 Y HN -0.259 nan 8.280 nan 0.000 0.455 184 V N 1.339 121.281 119.914 0.047 0.000 2.332 184 V HA -0.253 3.853 4.120 -0.022 0.000 0.248 184 V C 1.621 177.599 176.094 -0.194 0.000 1.055 184 V CA 2.389 64.650 62.300 -0.064 0.000 1.038 184 V CB -0.550 31.280 31.823 0.011 0.000 0.651 184 V HN 0.780 nan 8.190 nan 0.000 0.450 185 L N -0.086 120.907 121.223 -0.384 0.000 2.728 185 L HA 0.224 4.550 4.340 -0.022 0.000 0.235 185 L C 0.500 176.992 176.870 -0.629 0.000 1.197 185 L CA -0.311 54.330 54.840 -0.332 0.000 0.992 185 L CB -0.282 41.778 42.059 0.001 0.000 1.263 185 L HN 0.263 nan 8.230 nan 0.000 0.484 186 D N 2.011 121.829 120.400 -0.969 0.000 2.400 186 D HA -0.063 4.563 4.640 -0.022 0.000 0.238 186 D C 0.352 176.533 176.300 -0.198 0.000 1.157 186 D CA 0.141 53.797 54.000 -0.572 0.000 0.889 186 D CB 0.836 41.431 40.800 -0.342 0.000 1.199 186 D HN -0.021 nan 8.370 nan 0.000 0.436 187 K N 3.097 123.422 120.400 -0.125 0.000 2.447 187 K HA 0.108 4.415 4.320 -0.022 0.000 0.281 187 K C -2.278 174.183 176.600 -0.232 0.000 1.031 187 K CA -0.985 55.240 56.287 -0.104 0.000 1.019 187 K CB 0.316 32.782 32.500 -0.058 0.000 0.918 187 K HN 0.165 nan 8.250 nan 0.000 0.476 188 P HA 0.008 nan 4.420 nan 0.000 0.268 188 P C -0.480 176.629 177.300 -0.318 0.000 1.205 188 P CA -0.122 62.822 63.100 -0.260 0.000 0.771 188 P CB 0.863 32.604 31.700 0.069 0.000 0.858 189 T N -2.654 111.588 114.554 -0.519 0.000 3.296 189 T HA 0.151 4.488 4.350 -0.022 0.000 0.285 189 T C 0.294 174.984 174.700 -0.017 0.000 1.014 189 T CA -0.371 61.578 62.100 -0.253 0.000 0.920 189 T CB -0.890 67.787 68.868 -0.318 0.000 1.143 189 T HN 0.163 nan 8.240 nan 0.000 0.522 190 T N 2.571 117.195 114.554 0.117 0.000 2.916 190 T HA 0.406 4.743 4.350 -0.022 0.000 0.303 190 T C 0.201 174.995 174.700 0.156 0.000 1.025 190 T CA -0.236 61.994 62.100 0.218 0.000 1.142 190 T CB 1.123 70.148 68.868 0.262 0.000 0.947 190 T HN 0.178 nan 8.240 nan 0.000 0.544 191 V N 3.714 123.714 119.914 0.143 0.000 2.472 191 V HA 0.300 4.407 4.120 -0.022 0.000 0.290 191 V C 0.615 176.785 176.094 0.126 0.000 1.037 191 V CA -0.785 61.572 62.300 0.094 0.000 0.908 191 V CB 1.727 33.561 31.823 0.020 0.000 0.985 191 V HN 0.965 nan 8.190 nan 0.000 0.454 192 T N 4.381 118.994 114.554 0.098 0.000 2.749 192 T HA 0.396 4.733 4.350 -0.022 0.000 0.295 192 T C -0.123 174.531 174.700 -0.076 0.000 0.936 192 T CA -0.188 61.895 62.100 -0.030 0.000 1.060 192 T CB 0.218 69.103 68.868 0.029 0.000 0.904 192 T HN 0.792 nan 8.240 nan 0.000 0.500 193 c N 4.779 123.299 118.600 -0.132 0.000 2.719 193 c HA 0.614 5.170 4.570 -0.022 0.000 0.327 193 c C -2.368 171.657 174.090 -0.108 0.000 1.238 193 c CA -2.175 54.105 56.329 -0.082 0.000 1.727 193 c CB 1.162 43.666 42.510 -0.011 0.000 2.256 193 c HN 0.552 nan 8.230 nan 0.000 0.489 194 P HA 0.167 nan 4.420 nan 0.000 0.266 194 P C 0.212 177.469 177.300 -0.072 0.000 1.195 194 P CA 0.780 63.832 63.100 -0.080 0.000 0.768 194 P CB 0.216 31.868 31.700 -0.081 0.000 0.838 195 G N 1.728 110.494 108.800 -0.057 0.000 2.484 195 G HA2 0.195 4.141 3.960 -0.022 0.000 0.235 195 G HA3 0.195 4.141 3.960 -0.022 0.000 0.235 195 G C 0.117 175.003 174.900 -0.024 0.000 1.282 195 G CA 0.016 45.098 45.100 -0.030 0.000 0.857 195 G HN 0.583 nan 8.290 nan 0.000 0.571 196 S N -0.305 115.399 115.700 0.007 0.000 3.672 196 S HA -0.192 4.265 4.470 -0.022 0.000 0.319 196 S C 0.883 175.439 174.600 -0.073 0.000 1.151 196 S CA 0.717 58.914 58.200 -0.005 0.000 0.911 196 S CB -1.877 61.315 63.200 -0.013 0.000 0.939 196 S HN 0.904 nan 8.310 nan 0.000 0.524 197 S N 2.043 117.672 115.700 -0.117 0.000 2.624 197 S HA 0.506 4.963 4.470 -0.022 0.000 0.263 197 S C 0.617 174.901 174.600 -0.528 0.000 1.287 197 S CA -0.703 57.285 58.200 -0.353 0.000 0.990 197 S CB 0.444 63.345 63.200 -0.498 0.000 0.950 197 S HN 0.496 nan 8.310 nan 0.000 0.561 198 N N -0.323 117.942 118.700 -0.726 0.000 2.432 198 N HA 0.589 5.316 4.740 -0.022 0.000 0.292 198 N C -1.479 173.346 175.510 -1.142 0.000 1.193 198 N CA -0.309 52.302 53.050 -0.733 0.000 0.878 198 N CB 1.004 39.261 38.487 -0.383 0.000 1.252 198 N HN 0.515 nan 8.380 nan 0.000 0.520 199 Y N -0.749 119.214 120.300 -0.562 0.000 2.615 199 Y HA 0.485 5.023 4.550 -0.019 0.000 0.341 199 Y C -0.062 175.682 175.900 -0.260 0.000 1.089 199 Y CA -1.005 56.828 58.100 -0.447 0.000 1.049 199 Y CB 1.984 40.086 38.460 -0.598 0.000 1.296 199 Y HN 0.241 nan 8.280 nan 0.000 0.470 200 R N 1.026 121.575 120.500 0.081 0.000 2.575 200 R HA 0.785 5.112 4.340 -0.022 0.000 0.293 200 R C -2.349 174.024 176.300 0.120 0.000 0.983 200 R CA -0.653 55.478 56.100 0.051 0.000 0.887 200 R CB 1.673 31.973 30.300 0.000 0.000 1.184 200 R HN 0.570 nan 8.270 nan 0.000 0.445 201 V N 3.710 123.618 119.914 -0.009 0.000 2.357 201 V HA 0.374 4.480 4.120 -0.022 0.000 0.284 201 V C -0.373 175.520 176.094 -0.335 0.000 1.018 201 V CA -0.472 61.724 62.300 -0.174 0.000 0.841 201 V CB 1.775 33.393 31.823 -0.342 0.000 0.991 201 V HN 0.797 nan 8.190 nan 0.000 0.437 202 T N 5.864 120.250 114.554 -0.281 0.000 2.770 202 T HA 0.608 4.944 4.350 -0.022 0.000 0.283 202 T C -0.530 174.004 174.700 -0.276 0.000 0.988 202 T CA -0.174 61.781 62.100 -0.242 0.000 0.957 202 T CB 0.568 69.397 68.868 -0.064 0.000 0.930 202 T HN 0.249 nan 8.240 nan 0.000 0.443 203 F N 1.052 121.020 119.950 0.030 0.000 2.396 203 F HA 0.349 4.862 4.527 -0.025 0.000 0.343 203 F C 1.216 177.011 175.800 -0.007 0.000 1.104 203 F CA -1.263 56.747 58.000 0.017 0.000 1.161 203 F CB 0.185 39.181 39.000 -0.005 0.000 1.146 203 F HN 0.680 nan 8.300 nan 0.000 0.522 204 c N 3.014 121.739 118.600 0.208 0.000 4.209 204 c HA -0.121 4.435 4.570 -0.022 0.000 0.305 204 c C -1.984 172.158 174.090 0.087 0.000 1.339 204 c CA -1.395 55.007 56.329 0.121 0.000 2.062 204 c CB -2.888 39.640 42.510 0.031 0.000 1.307 204 c HN 0.500 nan 8.230 nan 0.000 0.706 205 P HA 0.298 nan 4.420 nan 0.000 0.272 205 P C 0.758 178.096 177.300 0.064 0.000 1.230 205 P CA 1.223 64.362 63.100 0.065 0.000 0.788 205 P CB 0.958 32.699 31.700 0.069 0.000 0.949 206 T N -2.824 111.758 114.554 0.046 0.000 2.992 206 T HA 0.384 4.720 4.350 -0.022 0.000 0.255 206 T C 0.901 175.621 174.700 0.033 0.000 0.938 206 T CA 0.145 62.270 62.100 0.042 0.000 0.895 206 T CB -0.275 68.614 68.868 0.035 0.000 1.221 206 T HN 0.488 nan 8.240 nan 0.000 0.512 207 A N 0.000 122.836 122.820 0.027 0.000 2.254 207 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 207 A CA 0.000 52.049 52.037 0.020 0.000 0.836 207 A CB 0.000 19.008 19.000 0.014 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486