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 2vqf_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.375 176.300 0.126 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 5 D CB 0.000 40.716 40.800 -0.140 0.000 0.688 6 F N 1.562 121.514 119.950 0.003 0.000 2.438 6 F HA 0.358 4.885 4.527 0.000 0.000 0.356 6 F C 1.007 176.810 175.800 0.005 0.000 1.099 6 F CA -0.342 57.661 58.000 0.004 0.000 1.185 6 F CB 1.498 40.501 39.000 0.005 0.000 1.115 6 F HN 0.118 nan 8.300 nan 0.000 0.526 7 E N 3.972 124.279 120.200 0.180 0.000 2.212 7 E HA 0.276 4.626 4.350 0.000 0.000 0.270 7 E C -1.236 175.375 176.600 0.018 0.000 0.956 7 E CA -0.677 55.771 56.400 0.079 0.000 0.825 7 E CB 1.700 31.433 29.700 0.055 0.000 1.167 7 E HN 0.729 nan 8.360 nan 0.000 0.400 8 E N 3.317 123.525 120.200 0.014 0.000 2.292 8 E HA 0.417 4.767 4.350 0.000 0.000 0.272 8 E C -1.442 175.157 176.600 -0.003 0.000 0.881 8 E CA -0.995 55.400 56.400 -0.009 0.000 0.754 8 E CB 2.105 31.806 29.700 0.003 0.000 1.201 8 E HN 0.234 nan 8.360 nan 0.000 0.425 9 K N 3.831 124.225 120.400 -0.011 0.000 2.371 9 K HA 0.418 4.738 4.320 0.000 0.000 0.251 9 K C -0.796 175.804 176.600 -0.000 0.000 0.934 9 K CA -1.013 55.271 56.287 -0.004 0.000 0.798 9 K CB 1.813 34.307 32.500 -0.009 0.000 1.204 9 K HN 0.766 nan 8.250 nan 0.000 0.427 10 M N 4.211 123.816 119.600 0.008 0.000 2.180 10 M HA 0.323 4.803 4.480 0.000 0.000 0.350 10 M C -0.105 176.203 176.300 0.013 0.000 1.125 10 M CA -0.316 54.995 55.300 0.019 0.000 1.031 10 M CB 1.167 33.784 32.600 0.030 0.000 1.623 10 M HN 0.614 nan 8.290 nan 0.000 0.451 11 I N 2.948 123.524 120.570 0.010 0.000 2.162 11 I HA 0.007 4.177 4.170 0.000 0.000 0.238 11 I C 0.524 176.645 176.117 0.007 0.000 1.076 11 I CA 0.715 62.012 61.300 -0.006 0.000 1.353 11 I CB 0.015 37.993 38.000 -0.036 0.000 1.063 11 I HN 0.729 nan 8.210 nan 0.000 0.408 12 L N -0.756 120.486 121.223 0.032 0.000 2.622 12 L HA 0.589 4.929 4.340 0.000 0.000 0.258 12 L C -1.370 175.563 176.870 0.105 0.000 0.996 12 L CA -0.848 54.023 54.840 0.051 0.000 0.858 12 L CB 1.691 43.767 42.059 0.028 0.000 1.449 12 L HN -0.034 nan 8.230 nan 0.000 0.411 13 I N 2.114 122.750 120.570 0.110 0.000 2.512 13 I HA 0.586 4.756 4.170 0.000 0.000 0.287 13 I C -0.253 175.961 176.117 0.162 0.000 1.069 13 I CA -0.517 60.877 61.300 0.157 0.000 1.056 13 I CB 2.118 40.199 38.000 0.136 0.000 1.229 13 I HN 0.810 nan 8.210 nan 0.000 0.429 14 R N 4.823 125.434 120.500 0.186 0.000 2.854 14 R HA 0.716 5.056 4.340 0.000 0.000 0.271 14 R C -0.803 175.541 176.300 0.074 0.000 0.996 14 R CA -1.071 55.104 56.100 0.124 0.000 0.961 14 R CB 2.190 32.552 30.300 0.104 0.000 1.182 14 R HN 0.563 nan 8.270 nan 0.000 0.479 15 R N 1.973 122.435 120.500 -0.063 0.000 2.272 15 R HA 0.183 4.523 4.340 0.000 0.000 0.323 15 R C -0.527 175.667 176.300 -0.177 0.000 1.002 15 R CA -0.287 55.593 56.100 -0.368 0.000 0.900 15 R CB 0.994 30.988 30.300 -0.510 0.000 1.151 15 R HN 0.939 nan 8.270 nan 0.000 0.507 16 T N 0.510 114.984 114.554 -0.134 0.000 2.753 16 T HA 0.698 5.048 4.350 0.000 0.000 0.309 16 T C 0.176 174.871 174.700 -0.007 0.000 1.043 16 T CA -0.394 61.687 62.100 -0.031 0.000 0.964 16 T CB 1.345 70.210 68.868 -0.005 0.000 1.206 16 T HN 0.598 nan 8.240 nan 0.000 0.528 17 A N 0.710 123.516 122.820 -0.024 0.000 2.565 17 A HA 0.623 4.943 4.320 0.000 0.000 0.298 17 A C -0.372 177.138 177.584 -0.124 0.000 1.062 17 A CA -1.255 50.713 52.037 -0.115 0.000 0.723 17 A CB 1.112 20.023 19.000 -0.147 0.000 1.282 17 A HN 1.153 nan 8.150 nan 0.000 0.400 18 R N 1.739 122.145 120.500 -0.158 0.000 2.856 18 R HA 0.914 5.254 4.340 0.000 0.000 0.258 18 R C -0.698 175.515 176.300 -0.144 0.000 1.066 18 R CA -0.901 55.132 56.100 -0.112 0.000 1.045 18 R CB 0.957 31.212 30.300 -0.077 0.000 1.178 18 R HN 0.498 nan 8.270 nan 0.000 0.499 19 M N 1.070 120.611 119.600 -0.099 0.000 2.537 19 M HA 0.374 4.854 4.480 0.000 0.000 0.324 19 M C -0.588 175.667 176.300 -0.074 0.000 1.187 19 M CA -0.443 54.800 55.300 -0.095 0.000 0.993 19 M CB 1.723 34.282 32.600 -0.069 0.000 1.666 19 M HN 0.730 nan 8.290 nan 0.000 0.461 20 Q N 1.089 120.847 119.800 -0.071 0.000 2.472 20 Q HA 0.579 4.919 4.340 0.000 0.000 0.281 20 Q C -1.614 174.359 176.000 -0.044 0.000 0.997 20 Q CA -0.483 55.288 55.803 -0.052 0.000 0.828 20 Q CB 2.411 31.117 28.738 -0.053 0.000 1.443 20 Q HN 0.878 nan 8.270 nan 0.000 0.390 21 A N 0.679 123.480 122.820 -0.031 0.000 2.587 21 A HA 0.390 4.710 4.320 0.000 0.000 0.233 21 A C 1.230 178.799 177.584 -0.026 0.000 1.049 21 A CA 1.748 53.770 52.037 -0.025 0.000 0.754 21 A CB -0.743 18.247 19.000 -0.018 0.000 0.977 21 A HN 1.663 nan 8.150 nan 0.000 0.509 22 G N 0.881 109.668 108.800 -0.023 0.000 2.336 22 G HA2 0.272 4.232 3.960 0.000 0.000 0.233 22 G HA3 0.272 4.232 3.960 0.000 0.000 0.233 22 G C 1.402 176.286 174.900 -0.028 0.000 1.053 22 G CA 0.805 45.893 45.100 -0.020 0.000 0.625 22 G HN 3.028 nan 8.290 nan 0.000 0.511 23 G N -1.118 107.653 108.800 -0.048 0.000 2.343 23 G HA2 0.527 4.487 3.960 0.000 0.000 0.289 23 G HA3 0.527 4.487 3.960 0.000 0.000 0.289 23 G C -0.658 174.162 174.900 -0.132 0.000 1.295 23 G CA -0.084 44.974 45.100 -0.071 0.000 0.869 23 G HN 0.684 nan 8.290 nan 0.000 0.522 24 R N -0.240 120.137 120.500 -0.205 0.000 2.615 24 R HA 0.666 5.006 4.340 0.000 0.000 0.270 24 R C -0.266 175.711 176.300 -0.538 0.000 1.081 24 R CA -0.225 55.634 56.100 -0.401 0.000 1.154 24 R CB 0.676 30.636 30.300 -0.567 0.000 1.063 24 R HN 0.442 nan 8.270 nan 0.000 0.519 25 R N 2.113 122.242 120.500 -0.619 0.000 2.713 25 R HA 0.183 4.523 4.340 0.000 0.000 0.282 25 R C -1.013 175.045 176.300 -0.404 0.000 1.472 25 R CA -0.392 55.439 56.100 -0.448 0.000 1.060 25 R CB 0.815 31.003 30.300 -0.187 0.000 1.237 25 R HN 0.398 nan 8.270 nan 0.000 0.484 26 F N 1.582 121.498 119.950 -0.056 0.000 2.490 26 F HA 0.371 4.898 4.527 0.000 0.000 0.336 26 F C 1.076 176.794 175.800 -0.137 0.000 1.178 26 F CA -0.077 57.836 58.000 -0.145 0.000 1.301 26 F CB 0.476 39.346 39.000 -0.216 0.000 1.175 26 F HN 0.261 nan 8.300 nan 0.000 0.593 27 R N 0.380 120.828 120.500 -0.087 0.000 2.734 27 R HA 0.651 4.991 4.340 0.000 0.000 0.271 27 R C -2.231 173.878 176.300 -0.320 0.000 1.021 27 R CA -0.751 55.326 56.100 -0.037 0.000 0.893 27 R CB 1.443 31.753 30.300 0.016 0.000 1.244 27 R HN 0.500 nan 8.270 nan 0.000 0.464 28 F N -0.410 119.567 119.950 0.046 0.000 2.563 28 F HA 0.706 5.233 4.527 0.000 0.000 0.316 28 F C 0.479 176.264 175.800 -0.025 0.000 1.076 28 F CA -0.687 57.331 58.000 0.029 0.000 0.921 28 F CB 2.693 41.705 39.000 0.021 0.000 1.209 28 F HN 0.604 nan 8.300 nan 0.000 0.462 29 G N 0.334 109.236 108.800 0.170 0.000 2.591 29 G HA2 0.743 4.703 3.960 0.000 0.000 0.306 29 G HA3 0.743 4.703 3.960 0.000 0.000 0.306 29 G C -2.030 172.968 174.900 0.163 0.000 1.334 29 G CA -0.991 44.090 45.100 -0.033 0.000 0.981 29 G HN 0.877 nan 8.290 nan 0.000 0.491 30 A N 2.036 124.909 122.820 0.089 0.000 2.398 30 A HA 0.726 5.046 4.320 0.000 0.000 0.301 30 A C -0.950 176.859 177.584 0.375 0.000 1.041 30 A CA -0.531 51.640 52.037 0.224 0.000 0.711 30 A CB 1.504 20.576 19.000 0.119 0.000 1.240 30 A HN 0.704 nan 8.150 nan 0.000 0.420 31 L N 3.548 124.972 121.223 0.335 0.000 2.265 31 L HA 0.571 4.911 4.340 0.000 0.000 0.289 31 L C -1.138 175.801 176.870 0.114 0.000 1.033 31 L CA -0.497 54.486 54.840 0.239 0.000 0.814 31 L CB 1.296 43.361 42.059 0.012 0.000 1.203 31 L HN 0.510 nan 8.230 nan 0.000 0.423 32 V N 5.050 125.030 119.914 0.109 0.000 2.656 32 V HA 0.446 4.566 4.120 0.000 0.000 0.307 32 V C -0.130 175.976 176.094 0.020 0.000 1.051 32 V CA -0.635 61.699 62.300 0.056 0.000 0.893 32 V CB 2.520 34.382 31.823 0.066 0.000 0.999 32 V HN 0.434 nan 8.190 nan 0.000 0.426 33 V N 4.565 124.471 119.914 -0.014 0.000 2.612 33 V HA 0.716 4.836 4.120 0.000 0.000 0.301 33 V C -0.273 175.774 176.094 -0.077 0.000 1.046 33 V CA -0.739 61.531 62.300 -0.049 0.000 0.946 33 V CB 1.804 33.595 31.823 -0.053 0.000 1.003 33 V HN 0.559 nan 8.190 nan 0.000 0.459 34 V N 2.254 122.080 119.914 -0.146 0.000 2.808 34 V HA 0.993 5.113 4.120 0.000 0.000 0.308 34 V C 0.054 175.912 176.094 -0.392 0.000 1.099 34 V CA 0.553 62.705 62.300 -0.247 0.000 0.920 34 V CB 1.892 33.540 31.823 -0.293 0.000 1.014 34 V HN 1.265 nan 8.190 nan 0.000 0.425 35 G N 3.454 112.038 108.800 -0.360 0.000 2.576 35 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 35 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 35 G C -0.646 174.252 174.900 -0.002 0.000 1.442 35 G CA 0.194 45.117 45.100 -0.295 0.000 0.792 35 G HN 0.758 nan 8.290 nan 0.000 0.491 36 D N -1.557 118.947 120.400 0.174 0.000 2.369 36 D HA 0.075 4.715 4.640 0.000 0.000 0.211 36 D C 1.101 177.471 176.300 0.117 0.000 1.077 36 D CA -0.389 53.769 54.000 0.263 0.000 0.842 36 D CB 0.135 41.126 40.800 0.319 0.000 0.947 36 D HN 0.559 nan 8.370 nan 0.000 0.509 37 R N -0.779 119.761 120.500 0.067 0.000 3.776 37 R HA -0.189 4.151 4.340 0.000 0.000 0.312 37 R C -0.491 175.831 176.300 0.036 0.000 1.181 37 R CA 0.887 57.009 56.100 0.036 0.000 0.836 37 R CB -2.376 27.943 30.300 0.032 0.000 1.324 37 R HN 0.415 nan 8.270 nan 0.000 0.501 38 Q N -1.020 118.809 119.800 0.048 0.000 2.275 38 Q HA 0.261 4.601 4.340 0.000 0.000 0.314 38 Q C 0.581 176.604 176.000 0.038 0.000 0.851 38 Q CA 0.279 56.105 55.803 0.038 0.000 1.083 38 Q CB 1.762 30.524 28.738 0.042 0.000 1.341 38 Q HN 0.448 nan 8.270 nan 0.000 0.402 39 G N 1.605 110.422 108.800 0.028 0.000 2.157 39 G HA2 -0.253 3.707 3.960 0.000 0.000 0.239 39 G HA3 -0.253 3.707 3.960 0.000 0.000 0.239 39 G C -0.063 174.856 174.900 0.031 0.000 0.982 39 G CA -0.453 44.660 45.100 0.021 0.000 0.650 39 G HN 0.231 nan 8.290 nan 0.000 0.527 40 R N -0.046 120.483 120.500 0.050 0.000 2.435 40 R HA 0.587 4.927 4.340 0.000 0.000 0.308 40 R C -0.387 175.892 176.300 -0.036 0.000 0.975 40 R CA -0.449 55.684 56.100 0.055 0.000 0.867 40 R CB 2.393 32.804 30.300 0.186 0.000 1.171 40 R HN 0.344 nan 8.270 nan 0.000 0.470 41 V N -0.557 119.314 119.914 -0.071 0.000 2.914 41 V HA 0.943 5.063 4.120 0.000 0.000 0.314 41 V C 0.138 176.151 176.094 -0.136 0.000 1.084 41 V CA -1.111 61.111 62.300 -0.130 0.000 0.963 41 V CB 2.229 34.003 31.823 -0.083 0.000 1.025 41 V HN 0.826 nan 8.190 nan 0.000 0.432 42 G N 1.494 110.193 108.800 -0.168 0.000 2.731 42 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 42 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 42 G C -1.811 173.044 174.900 -0.075 0.000 1.424 42 G CA -0.614 44.414 45.100 -0.120 0.000 1.029 42 G HN 0.735 nan 8.290 nan 0.000 0.518 43 L N 1.495 122.709 121.223 -0.015 0.000 2.329 43 L HA 0.855 5.195 4.340 0.000 0.000 0.279 43 L C 0.207 177.136 176.870 0.098 0.000 1.014 43 L CA -0.689 54.168 54.840 0.028 0.000 0.814 43 L CB 1.920 44.009 42.059 0.050 0.000 1.257 43 L HN 0.722 nan 8.230 nan 0.000 0.424 44 G N 3.068 111.945 108.800 0.127 0.000 2.719 44 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 44 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 44 G C -2.036 173.049 174.900 0.308 0.000 1.433 44 G CA -0.277 44.959 45.100 0.227 0.000 1.034 44 G HN 0.321 nan 8.290 nan 0.000 0.517 45 F N 2.969 123.002 119.950 0.138 0.000 2.382 45 F HA 0.725 5.252 4.527 0.000 0.000 0.361 45 F C 0.263 176.160 175.800 0.161 0.000 1.109 45 F CA -1.489 56.575 58.000 0.107 0.000 1.031 45 F CB 1.706 40.754 39.000 0.080 0.000 1.234 45 F HN 0.579 nan 8.300 nan 0.000 0.445 46 G N 5.043 113.800 108.800 -0.072 0.000 2.544 46 G HA2 0.568 4.528 3.960 0.000 0.000 0.313 46 G HA3 0.568 4.528 3.960 0.000 0.000 0.313 46 G C -1.437 173.336 174.900 -0.213 0.000 1.316 46 G CA -0.773 44.330 45.100 0.004 0.000 0.944 46 G HN 0.460 nan 8.290 nan 0.000 0.489 47 K N 0.391 120.681 120.400 -0.184 0.000 2.207 47 K HA 0.849 5.169 4.320 0.000 0.000 0.255 47 K C -0.078 176.526 176.600 0.007 0.000 0.941 47 K CA -0.248 55.956 56.287 -0.137 0.000 0.825 47 K CB 2.366 34.755 32.500 -0.185 0.000 1.119 47 K HN 0.802 nan 8.250 nan 0.000 0.430 48 A N 2.386 125.246 122.820 0.066 0.000 2.610 48 A HA 0.522 4.842 4.320 0.000 0.000 0.291 48 A C -2.444 175.242 177.584 0.170 0.000 1.086 48 A CA -1.251 50.838 52.037 0.086 0.000 0.677 48 A CB 0.855 19.882 19.000 0.045 0.000 1.278 48 A HN 0.489 nan 8.150 nan 0.000 0.414 49 P HA 0.023 nan 4.420 nan 0.000 0.225 49 P C -0.009 177.418 177.300 0.211 0.000 1.148 49 P CA 1.509 64.723 63.100 0.191 0.000 0.779 49 P CB 0.411 32.175 31.700 0.108 0.000 0.780 50 E N -2.133 118.095 120.200 0.046 0.000 2.331 50 E HA 0.189 4.539 4.350 0.000 0.000 0.275 50 E C 0.806 177.204 176.600 -0.337 0.000 0.895 50 E CA -0.652 55.615 56.400 -0.220 0.000 0.753 50 E CB 1.003 30.616 29.700 -0.144 0.000 1.216 50 E HN -0.381 nan 8.360 nan 0.000 0.434 51 V N 5.135 124.629 119.914 -0.700 0.000 2.222 51 V HA -0.231 3.889 4.120 0.000 0.000 0.252 51 V C -1.175 174.805 176.094 -0.189 0.000 1.060 51 V CA 2.646 64.681 62.300 -0.441 0.000 1.027 51 V CB -1.383 30.172 31.823 -0.448 0.000 0.644 51 V HN 0.676 nan 8.190 nan 0.000 0.448 52 P HA -0.182 nan 4.420 nan 0.000 0.213 52 P C 1.892 179.151 177.300 -0.070 0.000 1.176 52 P CA 1.707 64.749 63.100 -0.097 0.000 0.919 52 P CB -0.257 31.388 31.700 -0.092 0.000 0.791 53 L N -2.182 118.998 121.223 -0.071 0.000 2.263 53 L HA -0.175 4.165 4.340 0.000 0.000 0.216 53 L C 2.296 179.146 176.870 -0.033 0.000 1.111 53 L CA 1.661 56.470 54.840 -0.051 0.000 0.773 53 L CB -1.553 40.479 42.059 -0.044 0.000 0.906 53 L HN -0.053 nan 8.230 nan 0.000 0.439 54 A N 0.656 123.459 122.820 -0.029 0.000 1.855 54 A HA -0.038 4.282 4.320 0.000 0.000 0.213 54 A C 2.360 179.953 177.584 0.016 0.000 1.195 54 A CA 1.380 53.419 52.037 0.004 0.000 0.610 54 A CB -0.779 18.234 19.000 0.022 0.000 0.837 54 A HN 0.145 nan 8.150 nan 0.000 0.444 55 V N 0.556 120.474 119.914 0.006 0.000 2.332 55 V HA -0.354 3.766 4.120 0.000 0.000 0.248 55 V C 2.710 178.819 176.094 0.024 0.000 1.055 55 V CA 2.423 64.737 62.300 0.023 0.000 1.038 55 V CB -1.083 30.744 31.823 0.006 0.000 0.651 55 V HN 0.752 nan 8.190 nan 0.000 0.450 56 Q N 0.669 120.469 119.800 -0.000 0.000 1.948 56 Q HA -0.318 4.022 4.340 0.000 0.000 0.205 56 Q C 2.457 178.455 176.000 -0.003 0.000 0.992 56 Q CA 2.479 58.278 55.803 -0.007 0.000 0.849 56 Q CB -0.277 28.439 28.738 -0.035 0.000 0.918 56 Q HN 0.602 nan 8.270 nan 0.000 0.421 57 K N -0.378 120.006 120.400 -0.028 0.000 2.127 57 K HA -0.243 4.077 4.320 0.000 0.000 0.208 57 K C 1.899 178.500 176.600 0.002 0.000 1.047 57 K CA 1.350 57.597 56.287 -0.067 0.000 0.927 57 K CB -0.267 32.227 32.500 -0.009 0.000 0.716 57 K HN 0.352 nan 8.250 nan 0.000 0.450 58 A N 0.641 123.529 122.820 0.112 0.000 1.845 58 A HA -0.092 4.228 4.320 0.000 0.000 0.215 58 A C 2.410 180.088 177.584 0.156 0.000 1.195 58 A CA 1.985 54.145 52.037 0.205 0.000 0.616 58 A CB -1.500 17.591 19.000 0.151 0.000 0.832 58 A HN 0.538 nan 8.150 nan 0.000 0.443 59 G N -1.499 107.356 108.800 0.092 0.000 2.505 59 G HA2 -0.364 3.596 3.960 0.000 0.000 0.220 59 G HA3 -0.364 3.596 3.960 0.000 0.000 0.220 59 G C 1.557 176.498 174.900 0.068 0.000 1.145 59 G CA 1.532 46.673 45.100 0.068 0.000 0.761 59 G HN 0.637 nan 8.290 nan 0.000 0.571 60 Y N 0.672 120.918 120.300 -0.090 0.000 2.128 60 Y HA -0.216 4.335 4.550 0.000 0.000 0.284 60 Y C 2.571 178.403 175.900 -0.114 0.000 1.154 60 Y CA 1.690 59.698 58.100 -0.154 0.000 1.149 60 Y CB -0.405 37.870 38.460 -0.308 0.000 0.976 60 Y HN 0.280 nan 8.280 nan 0.000 0.505 61 Y N -0.305 119.949 120.300 -0.076 0.000 2.263 61 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 61 Y C 2.696 178.530 175.900 -0.110 0.000 1.130 61 Y CA 0.851 58.859 58.100 -0.153 0.000 1.179 61 Y CB -1.325 37.145 38.460 0.016 0.000 0.998 61 Y HN 0.223 nan 8.280 nan 0.000 0.532 62 A N 0.640 123.525 122.820 0.108 0.000 1.873 62 A HA -0.264 4.056 4.320 0.000 0.000 0.218 62 A C 2.244 179.803 177.584 -0.042 0.000 1.193 62 A CA 2.036 54.092 52.037 0.032 0.000 0.629 62 A CB -0.717 18.287 19.000 0.007 0.000 0.826 62 A HN 0.420 nan 8.150 nan 0.000 0.447 63 R N -0.910 119.552 120.500 -0.062 0.000 2.293 63 R HA -0.018 4.322 4.340 0.000 0.000 0.219 63 R C 1.475 177.755 176.300 -0.034 0.000 1.091 63 R CA 0.994 57.071 56.100 -0.037 0.000 1.004 63 R CB -0.122 30.204 30.300 0.044 0.000 0.865 63 R HN 0.489 nan 8.270 nan 0.000 0.469 64 R N -0.304 120.142 120.500 -0.091 0.000 2.393 64 R HA 0.075 4.415 4.340 0.000 0.000 0.244 64 R C -0.006 176.279 176.300 -0.026 0.000 0.920 64 R CA -0.011 56.041 56.100 -0.080 0.000 1.076 64 R CB 0.207 30.404 30.300 -0.172 0.000 1.119 64 R HN -0.014 nan 8.270 nan 0.000 0.524 65 N N 0.905 119.596 118.700 -0.015 0.000 2.762 65 N HA 0.136 4.876 4.740 0.000 0.000 0.252 65 N C -0.982 174.517 175.510 -0.019 0.000 1.269 65 N CA -0.182 52.864 53.050 -0.007 0.000 0.799 65 N CB 0.596 39.089 38.487 0.010 0.000 1.173 65 N HN -0.167 nan 8.380 nan 0.000 0.516 66 M N 1.745 121.339 119.600 -0.010 0.000 2.404 66 M HA 0.493 4.973 4.480 0.000 0.000 0.338 66 M C -0.665 175.632 176.300 -0.006 0.000 1.150 66 M CA -1.029 54.264 55.300 -0.012 0.000 1.016 66 M CB 1.589 34.208 32.600 0.031 0.000 1.672 66 M HN 0.006 nan 8.290 nan 0.000 0.448 67 V N 1.843 121.748 119.914 -0.015 0.000 2.604 67 V HA 0.306 4.426 4.120 0.000 0.000 0.305 67 V C -0.255 175.838 176.094 -0.002 0.000 1.043 67 V CA -0.719 61.575 62.300 -0.010 0.000 0.888 67 V CB 2.074 33.885 31.823 -0.020 0.000 0.995 67 V HN 0.811 nan 8.190 nan 0.000 0.429 68 E N 3.623 123.826 120.200 0.005 0.000 1.936 68 E HA 0.307 4.657 4.350 0.000 0.000 0.267 68 E C -0.693 175.906 176.600 -0.001 0.000 1.076 68 E CA -0.228 56.179 56.400 0.010 0.000 0.870 68 E CB 0.757 30.466 29.700 0.015 0.000 1.093 68 E HN 0.446 nan 8.360 nan 0.000 0.411 69 V N 7.883 127.793 119.914 -0.006 0.000 2.446 69 V HA 0.144 4.264 4.120 0.000 0.000 0.276 69 V C -1.668 174.415 176.094 -0.019 0.000 1.030 69 V CA -1.008 61.282 62.300 -0.018 0.000 1.033 69 V CB 0.655 32.466 31.823 -0.020 0.000 0.993 69 V HN 0.679 nan 8.190 nan 0.000 0.477 70 P HA 0.210 nan 4.420 nan 0.000 0.237 70 P C 0.083 177.359 177.300 -0.039 0.000 1.788 70 P CA -0.193 62.888 63.100 -0.031 0.000 1.061 70 P CB 0.180 31.857 31.700 -0.040 0.000 1.967 71 L N 1.487 122.695 121.223 -0.026 0.000 2.472 71 L HA 0.042 4.382 4.340 0.000 0.000 0.273 71 L C 1.154 178.011 176.870 -0.023 0.000 1.254 71 L CA 0.653 55.478 54.840 -0.025 0.000 0.823 71 L CB -0.100 41.951 42.059 -0.014 0.000 1.096 71 L HN 0.306 nan 8.230 nan 0.000 0.521 72 Q N 2.020 121.807 119.800 -0.021 0.000 3.737 72 Q HA 0.111 4.451 4.340 0.000 0.000 0.182 72 Q C -0.756 175.237 176.000 -0.011 0.000 0.855 72 Q CA -0.224 55.570 55.803 -0.016 0.000 0.781 72 Q CB 0.749 29.475 28.738 -0.020 0.000 1.464 72 Q HN 0.756 nan 8.270 nan 0.000 0.462 73 N N 0.679 119.375 118.700 -0.008 0.000 2.771 73 N HA -0.252 4.488 4.740 0.000 0.000 0.249 73 N C 0.624 176.131 175.510 -0.006 0.000 1.069 73 N CA 0.564 53.611 53.050 -0.005 0.000 0.688 73 N CB -0.684 37.801 38.487 -0.004 0.000 0.928 73 N HN 1.006 nan 8.380 nan 0.000 0.551 74 G N -1.438 107.358 108.800 -0.007 0.000 2.234 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 74 G C 0.261 175.154 174.900 -0.011 0.000 0.987 74 G CA 1.104 46.199 45.100 -0.007 0.000 0.625 74 G HN 0.686 nan 8.290 nan 0.000 0.532 75 T N -0.605 113.940 114.554 -0.015 0.000 2.773 75 T HA 0.722 5.072 4.350 0.000 0.000 0.278 75 T C -0.622 174.058 174.700 -0.034 0.000 1.011 75 T CA -0.447 61.641 62.100 -0.020 0.000 1.014 75 T CB 1.222 70.081 68.868 -0.015 0.000 1.293 75 T HN 0.270 nan 8.240 nan 0.000 0.554 76 I N 2.894 123.437 120.570 -0.046 0.000 2.488 76 I HA 0.375 4.545 4.170 0.000 0.000 0.299 76 I C -1.188 174.867 176.117 -0.103 0.000 0.984 76 I CA -2.290 58.960 61.300 -0.084 0.000 1.250 76 I CB 1.801 39.747 38.000 -0.090 0.000 1.389 76 I HN 0.446 nan 8.210 nan 0.000 0.488 77 P HA -0.152 nan 4.420 nan 0.000 0.216 77 P C -0.467 176.782 177.300 -0.084 0.000 1.153 77 P CA 1.809 64.817 63.100 -0.152 0.000 0.858 77 P CB -0.006 31.566 31.700 -0.214 0.000 0.789 78 H N -3.603 115.468 119.070 0.002 0.000 2.905 78 H HA 0.616 5.172 4.556 0.000 0.000 0.280 78 H C -1.106 174.224 175.328 0.003 0.000 1.445 78 H CA -1.250 54.800 56.048 0.003 0.000 1.165 78 H CB -0.274 29.490 29.762 0.003 0.000 1.857 78 H HN -0.277 nan 8.280 nan 0.000 0.567 79 E N 0.630 121.015 120.200 0.309 0.000 2.216 79 E HA 0.527 4.877 4.350 0.000 0.000 0.279 79 E C -0.594 176.141 176.600 0.225 0.000 0.997 79 E CA -0.692 55.825 56.400 0.195 0.000 0.817 79 E CB 1.178 30.932 29.700 0.090 0.000 1.096 79 E HN 0.585 nan 8.360 nan 0.000 0.393 80 I N -1.485 119.181 120.570 0.161 0.000 2.934 80 I HA 0.570 4.740 4.170 0.000 0.000 0.306 80 I C -0.520 175.636 176.117 0.065 0.000 1.110 80 I CA -1.194 60.175 61.300 0.115 0.000 1.019 80 I CB 1.836 39.919 38.000 0.138 0.000 1.227 80 I HN 0.426 nan 8.210 nan 0.000 0.434 81 E N 1.996 122.225 120.200 0.048 0.000 2.241 81 E HA 0.730 5.080 4.350 0.000 0.000 0.263 81 E C -1.830 174.795 176.600 0.043 0.000 0.882 81 E CA -0.594 55.829 56.400 0.038 0.000 0.769 81 E CB 2.262 31.978 29.700 0.027 0.000 1.185 81 E HN 0.547 nan 8.360 nan 0.000 0.415 82 V N 3.540 123.484 119.914 0.050 0.000 2.604 82 V HA 0.350 4.470 4.120 0.000 0.000 0.305 82 V C -0.533 175.611 176.094 0.083 0.000 1.043 82 V CA -0.738 61.601 62.300 0.066 0.000 0.888 82 V CB 1.995 33.859 31.823 0.067 0.000 0.995 82 V HN 0.680 nan 8.190 nan 0.000 0.429 83 E N 3.003 123.260 120.200 0.095 0.000 2.145 83 E HA 0.413 4.763 4.350 0.000 0.000 0.262 83 E C -1.724 174.973 176.600 0.161 0.000 0.883 83 E CA -0.441 56.019 56.400 0.099 0.000 0.748 83 E CB 1.452 31.181 29.700 0.049 0.000 1.140 83 E HN 0.523 nan 8.360 nan 0.000 0.417 84 F N 4.079 124.040 119.950 0.017 0.000 2.347 84 F HA 0.474 5.001 4.527 0.000 0.000 0.366 84 F C 0.769 176.582 175.800 0.022 0.000 1.107 84 F CA 0.352 58.366 58.000 0.023 0.000 1.058 84 F CB 0.558 39.589 39.000 0.052 0.000 1.236 84 F HN 0.684 nan 8.300 nan 0.000 0.456 85 G N 4.148 112.734 108.800 -0.356 0.000 2.543 85 G HA2 -0.215 3.745 3.960 0.000 0.000 0.286 85 G HA3 -0.215 3.745 3.960 0.000 0.000 0.286 85 G C 0.512 175.355 174.900 -0.094 0.000 1.153 85 G CA 0.216 45.158 45.100 -0.262 0.000 0.968 85 G HN 1.520 nan 8.290 nan 0.000 0.544 86 A N -0.345 122.451 122.820 -0.041 0.000 2.564 86 A HA 0.734 5.054 4.320 0.000 0.000 0.279 86 A C 0.740 178.335 177.584 0.018 0.000 1.232 86 A CA 1.419 53.449 52.037 -0.012 0.000 0.950 86 A CB 0.233 19.223 19.000 -0.016 0.000 1.138 86 A HN 1.305 nan 8.150 nan 0.000 0.526 87 S N 0.557 116.288 115.700 0.051 0.000 2.489 87 S HA 0.523 4.993 4.470 0.000 0.000 0.291 87 S C -0.284 174.367 174.600 0.085 0.000 1.151 87 S CA -0.512 57.732 58.200 0.074 0.000 1.082 87 S CB 1.498 64.766 63.200 0.114 0.000 1.019 87 S HN 0.458 nan 8.310 nan 0.000 0.492 88 K N 2.254 122.689 120.400 0.058 0.000 2.378 88 K HA 0.614 4.934 4.320 0.000 0.000 0.252 88 K C -1.688 174.938 176.600 0.043 0.000 0.931 88 K CA -0.684 55.636 56.287 0.054 0.000 0.794 88 K CB 1.330 33.852 32.500 0.036 0.000 1.181 88 K HN 0.502 nan 8.250 nan 0.000 0.425 89 I N 3.452 124.048 120.570 0.044 0.000 2.569 89 I HA 0.370 4.540 4.170 0.000 0.000 0.296 89 I C -1.527 174.606 176.117 0.028 0.000 1.028 89 I CA -0.757 60.561 61.300 0.029 0.000 1.082 89 I CB 2.119 40.134 38.000 0.024 0.000 1.264 89 I HN 0.319 nan 8.210 nan 0.000 0.429 90 V N 7.957 127.884 119.914 0.021 0.000 2.376 90 V HA 0.456 4.576 4.120 0.000 0.000 0.287 90 V C -0.439 175.667 176.094 0.020 0.000 1.015 90 V CA -0.581 61.733 62.300 0.023 0.000 0.834 90 V CB 1.285 33.119 31.823 0.019 0.000 1.001 90 V HN 0.484 nan 8.190 nan 0.000 0.428 91 L N 4.910 126.149 121.223 0.027 0.000 2.322 91 L HA 0.674 5.014 4.340 0.000 0.000 0.281 91 L C -0.210 176.679 176.870 0.032 0.000 1.014 91 L CA -0.448 54.405 54.840 0.022 0.000 0.815 91 L CB 1.825 43.895 42.059 0.017 0.000 1.247 91 L HN 0.537 nan 8.230 nan 0.000 0.421 92 K N 5.296 125.710 120.400 0.023 0.000 2.443 92 K HA 0.502 4.822 4.320 0.000 0.000 0.252 92 K C -2.682 173.928 176.600 0.016 0.000 0.933 92 K CA -1.752 54.551 56.287 0.027 0.000 0.792 92 K CB 2.674 35.187 32.500 0.022 0.000 1.185 92 K HN 0.170 nan 8.250 nan 0.000 0.425 93 P HA 0.099 nan 4.420 nan 0.000 0.271 93 P C -1.304 176.000 177.300 0.007 0.000 1.216 93 P CA -0.196 62.908 63.100 0.007 0.000 0.776 93 P CB 1.350 33.055 31.700 0.009 0.000 0.881 94 A N 2.325 125.146 122.820 0.002 0.000 2.454 94 A HA 0.726 5.046 4.320 0.000 0.000 0.302 94 A C -0.335 177.250 177.584 0.001 0.000 1.079 94 A CA -0.760 51.279 52.037 0.002 0.000 0.731 94 A CB 1.460 20.461 19.000 0.001 0.000 1.299 94 A HN 0.575 nan 8.150 nan 0.000 0.413 95 A N 1.417 124.238 122.820 0.002 0.000 2.332 95 A HA 0.681 5.001 4.320 0.000 0.000 0.258 95 A C -2.504 175.080 177.584 0.000 0.000 1.087 95 A CA -1.340 50.697 52.037 0.001 0.000 0.802 95 A CB -0.614 18.387 19.000 0.002 0.000 1.042 95 A HN 0.541 nan 8.150 nan 0.000 0.489 96 P HA 0.270 nan 4.420 nan 0.000 0.266 96 P C 0.948 178.248 177.300 0.000 0.000 1.195 96 P CA 1.904 65.004 63.100 -0.000 0.000 0.768 96 P CB 0.609 32.309 31.700 -0.000 0.000 0.838 97 G N 1.232 110.032 108.800 -0.000 0.000 2.195 97 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 97 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 97 G C 1.133 176.033 174.900 0.000 0.000 0.984 97 G CA 0.590 45.690 45.100 0.000 0.000 0.633 97 G HN 0.480 nan 8.290 nan 0.000 0.525 98 T N 0.169 114.723 114.554 -0.000 0.000 2.698 98 T HA 0.437 4.787 4.350 0.000 0.000 0.260 98 T C 1.755 176.455 174.700 -0.001 0.000 1.044 98 T CA 2.475 64.575 62.100 -0.000 0.000 1.149 98 T CB -0.375 68.493 68.868 0.000 0.000 0.864 98 T HN 2.219 nan 8.240 nan 0.000 0.419 99 G N -0.121 108.678 108.800 -0.002 0.000 2.422 99 G HA2 -0.044 3.916 3.960 0.000 0.000 0.607 99 G HA3 -0.044 3.916 3.960 0.000 0.000 0.607 99 G C -1.003 173.895 174.900 -0.003 0.000 1.270 99 G CA -0.580 44.519 45.100 -0.002 0.000 0.992 99 G HN 0.441 nan 8.290 nan 0.000 0.499 100 V N 0.966 120.877 119.914 -0.004 0.000 2.240 100 V HA 0.415 4.535 4.120 0.000 0.000 0.265 100 V C 0.689 176.780 176.094 -0.005 0.000 1.073 100 V CA -0.319 61.977 62.300 -0.006 0.000 0.857 100 V CB 0.534 32.353 31.823 -0.007 0.000 1.114 100 V HN 0.559 nan 8.190 nan 0.000 0.469 101 I N 4.358 124.926 120.570 -0.004 0.000 2.329 101 I HA 0.630 4.800 4.170 0.000 0.000 0.295 101 I C 0.615 176.730 176.117 -0.004 0.000 1.109 101 I CA 0.495 61.793 61.300 -0.003 0.000 1.297 101 I CB 0.281 38.280 38.000 -0.001 0.000 1.433 101 I HN 0.680 nan 8.210 nan 0.000 0.509 102 A N 4.579 127.396 122.820 -0.006 0.000 2.564 102 A HA 0.787 5.107 4.320 0.000 0.000 0.291 102 A C -0.253 177.326 177.584 -0.009 0.000 1.102 102 A CA -0.421 51.611 52.037 -0.007 0.000 0.660 102 A CB 0.472 19.466 19.000 -0.010 0.000 1.283 102 A HN 0.596 nan 8.150 nan 0.000 0.430 103 G N -1.121 107.672 108.800 -0.011 0.000 2.616 103 G HA2 0.580 4.540 3.960 0.000 0.000 0.268 103 G HA3 0.580 4.540 3.960 0.000 0.000 0.268 103 G C 1.128 176.019 174.900 -0.016 0.000 1.213 103 G CA 0.488 45.581 45.100 -0.012 0.000 0.926 103 G HN 1.802 nan 8.290 nan 0.000 0.523 104 A N -0.321 122.489 122.820 -0.016 0.000 1.851 104 A HA -0.062 4.258 4.320 0.000 0.000 0.216 104 A C 2.621 180.189 177.584 -0.027 0.000 1.195 104 A CA 2.257 54.282 52.037 -0.019 0.000 0.622 104 A CB -0.982 18.008 19.000 -0.016 0.000 0.831 104 A HN 0.667 nan 8.150 nan 0.000 0.444 105 V N 1.469 121.363 119.914 -0.034 0.000 2.220 105 V HA -0.238 3.882 4.120 0.000 0.000 0.250 105 V C 0.189 176.255 176.094 -0.048 0.000 1.056 105 V CA 2.749 65.019 62.300 -0.049 0.000 1.016 105 V CB -1.892 29.892 31.823 -0.065 0.000 0.639 105 V HN 0.551 nan 8.190 nan 0.000 0.446 106 P HA -0.196 nan 4.420 nan 0.000 0.218 106 P C 1.625 178.908 177.300 -0.029 0.000 1.149 106 P CA 1.688 64.767 63.100 -0.035 0.000 0.817 106 P CB -0.079 31.607 31.700 -0.025 0.000 0.785 107 R N 0.792 121.277 120.500 -0.025 0.000 2.096 107 R HA -0.132 4.208 4.340 0.000 0.000 0.229 107 R C 2.405 178.691 176.300 -0.024 0.000 1.134 107 R CA 2.056 58.144 56.100 -0.020 0.000 0.917 107 R CB -1.264 29.027 30.300 -0.016 0.000 0.832 107 R HN 0.004 nan 8.270 nan 0.000 0.430 108 A N 1.248 124.053 122.820 -0.025 0.000 1.954 108 A HA -0.238 4.082 4.320 0.000 0.000 0.222 108 A C 2.277 179.841 177.584 -0.034 0.000 1.199 108 A CA 2.196 54.217 52.037 -0.027 0.000 0.657 108 A CB -0.822 18.162 19.000 -0.028 0.000 0.823 108 A HN 0.527 nan 8.150 nan 0.000 0.463 109 I N -0.919 119.627 120.570 -0.040 0.000 2.315 109 I HA -0.212 3.958 4.170 0.000 0.000 0.248 109 I C 2.363 178.456 176.117 -0.040 0.000 1.117 109 I CA 0.893 62.165 61.300 -0.046 0.000 1.404 109 I CB -0.280 37.689 38.000 -0.052 0.000 1.071 109 I HN 0.313 nan 8.210 nan 0.000 0.419 110 L N 0.247 121.451 121.223 -0.032 0.000 2.044 110 L HA -0.149 4.191 4.340 0.000 0.000 0.205 110 L C 2.548 179.404 176.870 -0.022 0.000 1.075 110 L CA 1.346 56.171 54.840 -0.026 0.000 0.747 110 L CB -0.574 41.472 42.059 -0.022 0.000 0.903 110 L HN 0.205 nan 8.230 nan 0.000 0.435 111 E N 0.439 120.627 120.200 -0.019 0.000 2.049 111 E HA -0.249 4.101 4.350 0.000 0.000 0.198 111 E C 2.191 178.783 176.600 -0.014 0.000 1.007 111 E CA 1.259 57.651 56.400 -0.014 0.000 0.809 111 E CB -0.240 29.453 29.700 -0.012 0.000 0.749 111 E HN 0.445 nan 8.360 nan 0.000 0.450 112 L N 0.206 121.415 121.223 -0.022 0.000 2.549 112 L HA -0.061 4.279 4.340 0.000 0.000 0.229 112 L C 2.051 178.905 176.870 -0.028 0.000 1.158 112 L CA 0.319 55.143 54.840 -0.026 0.000 0.842 112 L CB -0.232 41.799 42.059 -0.048 0.000 0.952 112 L HN 0.113 nan 8.230 nan 0.000 0.452 113 A N -0.390 122.414 122.820 -0.026 0.000 2.308 113 A HA 0.390 4.710 4.320 0.000 0.000 0.217 113 A C 1.535 179.115 177.584 -0.006 0.000 1.216 113 A CA 0.521 52.545 52.037 -0.021 0.000 0.864 113 A CB -0.118 18.865 19.000 -0.028 0.000 0.902 113 A HN 0.432 nan 8.150 nan 0.000 0.499 114 G N -0.696 108.102 108.800 -0.003 0.000 2.248 114 G HA2 -0.126 3.834 3.960 0.000 0.000 0.263 114 G HA3 -0.126 3.834 3.960 0.000 0.000 0.263 114 G C -0.153 174.744 174.900 -0.004 0.000 1.082 114 G CA 0.181 45.282 45.100 0.002 0.000 0.863 114 G HN 0.787 nan 8.290 nan 0.000 0.495 115 V N -0.146 119.763 119.914 -0.009 0.000 2.435 115 V HA 0.673 4.793 4.120 0.000 0.000 0.290 115 V C 1.097 177.186 176.094 -0.008 0.000 1.030 115 V CA 0.491 62.784 62.300 -0.011 0.000 0.881 115 V CB 1.721 33.535 31.823 -0.016 0.000 0.983 115 V HN 0.357 nan 8.190 nan 0.000 0.445 116 T N 1.495 116.045 114.554 -0.007 0.000 2.999 116 T HA 0.167 4.517 4.350 0.000 0.000 0.247 116 T C 0.062 174.759 174.700 -0.005 0.000 1.012 116 T CA 0.383 62.480 62.100 -0.005 0.000 1.048 116 T CB 0.215 69.081 68.868 -0.003 0.000 1.020 116 T HN 0.683 nan 8.240 nan 0.000 0.478 117 D N 0.991 121.387 120.400 -0.006 0.000 2.542 117 D HA 0.549 5.189 4.640 0.000 0.000 0.252 117 D C -1.081 175.215 176.300 -0.006 0.000 1.222 117 D CA -0.172 53.825 54.000 -0.005 0.000 0.895 117 D CB 2.374 43.172 40.800 -0.003 0.000 1.207 117 D HN 0.247 nan 8.370 nan 0.000 0.558 118 I N 1.244 121.810 120.570 -0.005 0.000 2.908 118 I HA 0.296 4.466 4.170 0.000 0.000 0.300 118 I C -1.829 174.287 176.117 -0.002 0.000 1.385 118 I CA -0.679 60.618 61.300 -0.005 0.000 1.004 118 I CB 2.386 40.380 38.000 -0.009 0.000 1.309 118 I HN 0.170 nan 8.210 nan 0.000 0.449 119 L N 5.555 126.779 121.223 0.001 0.000 2.296 119 L HA 0.614 4.954 4.340 0.000 0.000 0.286 119 L C -0.393 176.480 176.870 0.005 0.000 1.023 119 L CA -0.355 54.487 54.840 0.003 0.000 0.812 119 L CB 1.806 43.869 42.059 0.006 0.000 1.223 119 L HN 0.651 nan 8.230 nan 0.000 0.421 120 T N -0.309 114.247 114.554 0.003 0.000 2.906 120 T HA 0.767 5.117 4.350 0.000 0.000 0.295 120 T C -0.790 173.913 174.700 0.004 0.000 1.075 120 T CA -0.932 61.170 62.100 0.003 0.000 1.005 120 T CB 2.797 71.664 68.868 -0.001 0.000 1.136 120 T HN 0.294 nan 8.240 nan 0.000 0.498 121 K N 0.698 121.101 120.400 0.006 0.000 2.535 121 K HA 0.393 4.713 4.320 0.000 0.000 0.251 121 K C -1.449 175.156 176.600 0.007 0.000 0.942 121 K CA -0.391 55.900 56.287 0.006 0.000 0.798 121 K CB 1.986 34.491 32.500 0.007 0.000 1.267 121 K HN 0.785 nan 8.250 nan 0.000 0.434 122 E N 4.254 124.457 120.200 0.005 0.000 2.146 122 E HA 0.395 4.745 4.350 0.000 0.000 0.282 122 E C -0.444 176.162 176.600 0.009 0.000 0.989 122 E CA -0.567 55.837 56.400 0.007 0.000 0.799 122 E CB 1.132 30.833 29.700 0.002 0.000 1.088 122 E HN 0.387 nan 8.360 nan 0.000 0.397 123 L N 1.531 122.763 121.223 0.014 0.000 2.301 123 L HA 0.639 4.979 4.340 0.000 0.000 0.264 123 L C 0.860 177.740 176.870 0.015 0.000 1.016 123 L CA -0.702 54.146 54.840 0.013 0.000 0.821 123 L CB 1.653 43.720 42.059 0.014 0.000 1.346 123 L HN 0.831 nan 8.230 nan 0.000 0.429 124 G N 0.778 109.585 108.800 0.012 0.000 2.569 124 G HA2 -0.299 3.661 3.960 0.000 0.000 0.259 124 G HA3 -0.299 3.661 3.960 0.000 0.000 0.259 124 G C -0.021 174.885 174.900 0.011 0.000 1.263 124 G CA 0.035 45.142 45.100 0.011 0.000 0.928 124 G HN 0.825 nan 8.290 nan 0.000 0.572 125 S N 0.499 116.207 115.700 0.012 0.000 2.546 125 S HA 0.277 4.747 4.470 0.000 0.000 0.290 125 S C 1.339 175.947 174.600 0.012 0.000 1.262 125 S CA 0.365 58.571 58.200 0.010 0.000 1.083 125 S CB 0.304 63.511 63.200 0.011 0.000 0.859 125 S HN 0.621 nan 8.310 nan 0.000 0.495 126 R N 3.785 124.287 120.500 0.005 0.000 2.547 126 R HA 0.115 4.455 4.340 0.000 0.000 0.258 126 R C 0.439 176.734 176.300 -0.008 0.000 1.115 126 R CA -0.166 55.934 56.100 -0.001 0.000 1.152 126 R CB -1.306 28.992 30.300 -0.004 0.000 1.221 126 R HN 0.654 nan 8.270 nan 0.000 0.539 127 N N 2.393 121.091 118.700 -0.004 0.000 2.440 127 N HA -0.017 4.723 4.740 0.000 0.000 0.265 127 N C -1.807 173.677 175.510 -0.043 0.000 1.239 127 N CA -1.194 51.844 53.050 -0.019 0.000 0.909 127 N CB 1.438 39.920 38.487 -0.008 0.000 1.066 127 N HN -0.092 nan 8.380 nan 0.000 0.474 128 P HA -0.179 nan 4.420 nan 0.000 0.213 128 P C 1.461 178.647 177.300 -0.189 0.000 1.176 128 P CA 1.183 64.218 63.100 -0.109 0.000 0.919 128 P CB 0.201 31.841 31.700 -0.101 0.000 0.791 129 I N -0.570 119.845 120.570 -0.258 0.000 2.145 129 I HA -0.288 3.882 4.170 0.000 0.000 0.244 129 I C 1.937 177.836 176.117 -0.363 0.000 1.075 129 I CA 1.766 62.792 61.300 -0.457 0.000 1.332 129 I CB -1.017 36.691 38.000 -0.487 0.000 1.033 129 I HN 0.018 nan 8.210 nan 0.000 0.410 130 N N -0.148 118.513 118.700 -0.064 0.000 2.300 130 N HA -0.044 4.696 4.740 0.000 0.000 0.179 130 N C 1.938 177.515 175.510 0.113 0.000 1.016 130 N CA 0.931 54.101 53.050 0.200 0.000 0.876 130 N CB -0.011 38.639 38.487 0.272 0.000 0.979 130 N HN 0.239 nan 8.380 nan 0.000 0.432 131 I N 1.847 122.417 120.570 0.000 0.000 2.252 131 I HA -0.142 4.028 4.170 0.000 0.000 0.245 131 I C 2.389 178.462 176.117 -0.072 0.000 1.102 131 I CA 0.550 61.843 61.300 -0.012 0.000 1.385 131 I CB -1.227 36.756 38.000 -0.028 0.000 1.064 131 I HN -0.012 nan 8.210 nan 0.000 0.414 132 A N 0.265 122.989 122.820 -0.161 0.000 1.851 132 A HA -0.264 4.056 4.320 0.000 0.000 0.216 132 A C 2.323 179.793 177.584 -0.191 0.000 1.195 132 A CA 1.642 53.554 52.037 -0.207 0.000 0.622 132 A CB -1.358 17.447 19.000 -0.325 0.000 0.831 132 A HN 0.446 nan 8.150 nan 0.000 0.444 133 Y N -0.274 119.840 120.300 -0.310 0.000 2.207 133 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 133 Y C 2.966 178.525 175.900 -0.568 0.000 1.156 133 Y CA 0.503 58.255 58.100 -0.579 0.000 1.182 133 Y CB -0.253 37.522 38.460 -1.140 0.000 0.979 133 Y HN 0.405 nan 8.280 nan 0.000 0.521 134 A N -0.128 122.576 122.820 -0.194 0.000 1.902 134 A HA -0.209 4.111 4.320 0.000 0.000 0.217 134 A C 2.211 179.772 177.584 -0.039 0.000 1.181 134 A CA 2.215 54.228 52.037 -0.040 0.000 0.623 134 A CB -1.231 17.825 19.000 0.093 0.000 0.818 134 A HN 0.381 nan 8.150 nan 0.000 0.443 135 T N 0.266 114.792 114.554 -0.047 0.000 2.555 135 T HA -0.210 4.140 4.350 0.000 0.000 0.264 135 T C 2.021 176.696 174.700 -0.041 0.000 1.083 135 T CA 1.936 64.014 62.100 -0.037 0.000 1.179 135 T CB -0.330 68.510 68.868 -0.046 0.000 0.863 135 T HN 0.329 nan 8.240 nan 0.000 0.412 136 M N 1.094 120.661 119.600 -0.055 0.000 2.103 136 M HA -0.153 4.327 4.480 0.000 0.000 0.255 136 M C 2.272 178.543 176.300 -0.048 0.000 1.074 136 M CA 1.618 56.889 55.300 -0.049 0.000 1.090 136 M CB -1.268 31.306 32.600 -0.042 0.000 1.325 136 M HN 0.208 nan 8.290 nan 0.000 0.403 137 E N -0.072 120.088 120.200 -0.067 0.000 2.110 137 E HA -0.082 4.268 4.350 0.000 0.000 0.193 137 E C 2.074 178.673 176.600 -0.001 0.000 0.988 137 E CA 1.452 57.830 56.400 -0.036 0.000 0.804 137 E CB -0.210 29.474 29.700 -0.027 0.000 0.745 137 E HN 0.496 nan 8.360 nan 0.000 0.458 138 A N 1.199 124.021 122.820 0.002 0.000 1.851 138 A HA -0.179 4.141 4.320 0.000 0.000 0.216 138 A C 2.447 180.038 177.584 0.013 0.000 1.195 138 A CA 1.438 53.487 52.037 0.020 0.000 0.622 138 A CB -0.908 18.103 19.000 0.018 0.000 0.831 138 A HN 0.228 nan 8.150 nan 0.000 0.444 139 L N -1.093 120.125 121.223 -0.007 0.000 1.956 139 L HA -0.273 4.067 4.340 0.000 0.000 0.216 139 L C 2.776 179.640 176.870 -0.010 0.000 1.073 139 L CA 2.156 56.985 54.840 -0.017 0.000 0.762 139 L CB -0.692 41.352 42.059 -0.026 0.000 0.889 139 L HN 0.513 nan 8.230 nan 0.000 0.433 140 R N 0.145 120.639 120.500 -0.010 0.000 2.198 140 R HA -0.255 4.085 4.340 0.000 0.000 0.258 140 R C 2.084 178.390 176.300 0.012 0.000 1.173 140 R CA 1.908 58.006 56.100 -0.003 0.000 0.991 140 R CB -0.143 30.152 30.300 -0.009 0.000 0.879 140 R HN 0.541 nan 8.270 nan 0.000 0.460 141 Q N -0.040 119.775 119.800 0.025 0.000 2.425 141 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 141 Q C 0.167 176.217 176.000 0.083 0.000 0.933 141 Q CA -0.095 55.738 55.803 0.051 0.000 0.939 141 Q CB 0.283 29.057 28.738 0.060 0.000 1.044 141 Q HN 0.355 nan 8.270 nan 0.000 0.513 142 L N 2.403 123.652 121.223 0.043 0.000 2.540 142 L HA -0.014 4.326 4.340 0.000 0.000 0.276 142 L C 0.368 177.250 176.870 0.020 0.000 1.212 142 L CA 0.374 55.204 54.840 -0.017 0.000 0.893 142 L CB 0.112 42.091 42.059 -0.132 0.000 1.138 142 L HN 0.019 nan 8.230 nan 0.000 0.491 143 R N 1.836 122.403 120.500 0.112 0.000 2.919 143 R HA 0.663 5.003 4.340 0.000 0.000 0.260 143 R C -0.612 175.728 176.300 0.067 0.000 1.067 143 R CA -0.814 55.352 56.100 0.109 0.000 1.003 143 R CB 1.834 32.227 30.300 0.155 0.000 1.192 143 R HN 0.432 nan 8.270 nan 0.000 0.488 144 T N 0.386 114.972 114.554 0.054 0.000 2.924 144 T HA 0.271 4.621 4.350 0.000 0.000 0.291 144 T C 1.138 175.867 174.700 0.048 0.000 1.045 144 T CA -0.725 61.398 62.100 0.038 0.000 1.015 144 T CB 2.528 71.404 68.868 0.012 0.000 1.103 144 T HN 0.427 nan 8.240 nan 0.000 0.496 145 K N 1.233 121.659 120.400 0.043 0.000 2.059 145 K HA -0.223 4.097 4.320 0.000 0.000 0.212 145 K C 2.247 178.862 176.600 0.026 0.000 1.050 145 K CA 1.900 58.208 56.287 0.035 0.000 0.927 145 K CB -0.439 32.077 32.500 0.027 0.000 0.714 145 K HN 0.648 nan 8.250 nan 0.000 0.447 146 A N 1.943 124.775 122.820 0.021 0.000 1.852 146 A HA -0.289 4.031 4.320 0.000 0.000 0.217 146 A C 1.693 179.288 177.584 0.018 0.000 1.215 146 A CA 2.530 54.576 52.037 0.016 0.000 0.641 146 A CB -1.150 17.857 19.000 0.012 0.000 0.838 146 A HN 0.540 nan 8.150 nan 0.000 0.450 147 D N -0.253 120.160 120.400 0.021 0.000 2.133 147 D HA -0.129 4.511 4.640 0.000 0.000 0.195 147 D C 1.849 178.164 176.300 0.024 0.000 0.997 147 D CA 1.499 55.512 54.000 0.023 0.000 0.840 147 D CB -0.779 40.038 40.800 0.028 0.000 0.947 147 D HN 0.257 nan 8.370 nan 0.000 0.452 148 V N 1.473 121.405 119.914 0.029 0.000 2.261 148 V HA -0.265 3.855 4.120 0.000 0.000 0.246 148 V C 2.442 178.546 176.094 0.017 0.000 1.047 148 V CA 2.245 64.561 62.300 0.025 0.000 1.015 148 V CB -0.939 30.902 31.823 0.030 0.000 0.642 148 V HN 0.402 nan 8.190 nan 0.000 0.446 149 E N 0.160 120.370 120.200 0.016 0.000 2.268 149 E HA -0.222 4.128 4.350 0.000 0.000 0.195 149 E C 2.323 178.929 176.600 0.010 0.000 0.995 149 E CA 0.742 57.149 56.400 0.012 0.000 0.836 149 E CB -0.275 29.432 29.700 0.011 0.000 0.763 149 E HN 0.341 nan 8.360 nan 0.000 0.491 150 R N 1.046 121.553 120.500 0.012 0.000 2.090 150 R HA 0.029 4.369 4.340 0.000 0.000 0.228 150 R C 2.183 178.489 176.300 0.009 0.000 1.110 150 R CA 0.891 56.998 56.100 0.010 0.000 0.973 150 R CB -0.276 30.031 30.300 0.011 0.000 0.869 150 R HN 0.348 nan 8.270 nan 0.000 0.440 151 L N 0.046 121.276 121.223 0.011 0.000 2.395 151 L HA 0.016 4.356 4.340 0.000 0.000 0.218 151 L C 1.494 178.368 176.870 0.007 0.000 1.130 151 L CA 0.760 55.606 54.840 0.009 0.000 0.826 151 L CB -0.032 42.034 42.059 0.011 0.000 0.941 151 L HN 0.016 nan 8.230 nan 0.000 0.451 152 R N -0.930 119.574 120.500 0.007 0.000 2.507 152 R HA 0.106 4.446 4.340 0.000 0.000 0.298 152 R C 1.425 177.728 176.300 0.005 0.000 0.999 152 R CA -0.314 55.789 56.100 0.005 0.000 1.082 152 R CB 0.368 30.671 30.300 0.004 0.000 1.246 152 R HN 0.119 nan 8.270 nan 0.000 0.553 153 K N 0.986 121.389 120.400 0.005 0.000 1.973 153 K HA -0.011 4.309 4.320 0.000 0.000 0.210 153 K C 0.988 177.590 176.600 0.004 0.000 1.045 153 K CA 1.293 57.583 56.287 0.005 0.000 0.937 153 K CB -0.456 32.047 32.500 0.005 0.000 0.721 153 K HN 0.370 nan 8.250 nan 0.000 0.438 154 G N 2.044 110.846 108.800 0.004 0.000 2.392 154 G HA2 -0.071 3.889 3.960 0.000 0.000 0.256 154 G HA3 -0.071 3.889 3.960 0.000 0.000 0.256 154 G C -0.062 174.839 174.900 0.003 0.000 0.920 154 G CA 1.100 46.201 45.100 0.003 0.000 1.316 154 G HN 0.674 nan 8.290 nan 0.000 0.416 155 E N 0.000 120.202 120.200 0.003 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440