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 2xtg_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 1.905 123.113 121.223 -0.025 0.000 2.518 2 L HA 0.953 5.292 4.340 -0.000 0.000 0.257 2 L C -1.629 175.144 176.870 -0.160 0.000 0.980 2 L CA -0.274 54.561 54.840 -0.008 0.000 0.837 2 L CB 2.179 44.288 42.059 0.084 0.000 1.410 2 L HN 0.895 nan 8.230 nan 0.000 0.410 3 M N 1.333 120.831 119.600 -0.169 0.000 3.230 3 M HA 0.497 4.977 4.480 -0.000 0.000 0.268 3 M C -2.912 173.253 176.300 -0.224 0.000 0.916 3 M CA -1.140 53.873 55.300 -0.478 0.000 0.808 3 M CB 1.045 33.263 32.600 -0.637 0.000 1.584 3 M HN 0.388 nan 8.290 nan 0.000 0.568 4 P HA 0.223 nan 4.420 nan 0.000 0.269 4 P C -0.737 176.542 177.300 -0.036 0.000 1.215 4 P CA -0.061 63.010 63.100 -0.047 0.000 0.780 4 P CB 0.953 32.614 31.700 -0.065 0.000 0.898 5 R N 1.053 121.574 120.500 0.036 0.000 2.074 5 R HA 0.164 4.503 4.340 -0.000 0.000 0.218 5 R C 1.383 177.692 176.300 0.014 0.000 1.137 5 R CA 0.479 56.589 56.100 0.016 0.000 0.998 5 R CB 0.084 30.399 30.300 0.025 0.000 0.895 5 R HN 0.485 nan 8.270 nan 0.000 0.442 6 R N -0.138 120.379 120.500 0.028 0.000 3.006 6 R HA 0.617 4.957 4.340 -0.000 0.000 0.235 6 R C -0.577 175.749 176.300 0.042 0.000 1.362 6 R CA -0.689 55.426 56.100 0.025 0.000 1.067 6 R CB 1.686 31.996 30.300 0.016 0.000 1.396 6 R HN -0.081 nan 8.270 nan 0.000 0.504 7 M N 0.235 119.853 119.600 0.030 0.000 2.415 7 M HA 0.140 4.620 4.480 -0.000 0.000 0.292 7 M C -0.205 176.083 176.300 -0.020 0.000 1.107 7 M CA -0.393 54.935 55.300 0.047 0.000 0.927 7 M CB 2.557 35.210 32.600 0.088 0.000 1.808 7 M HN 0.448 nan 8.290 nan 0.000 0.509 8 K N 0.776 121.161 120.400 -0.025 0.000 2.167 8 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 8 K C -0.672 175.538 176.600 -0.649 0.000 1.052 8 K CA 1.174 57.278 56.287 -0.304 0.000 0.956 8 K CB 0.192 32.577 32.500 -0.193 0.000 0.735 8 K HN 0.414 nan 8.250 nan 0.000 0.451 9 Y N -0.055 120.260 120.300 0.025 0.000 2.373 9 Y HA 0.328 4.878 4.550 -0.001 0.000 0.336 9 Y C 0.863 176.773 175.900 0.016 0.000 0.979 9 Y CA -1.146 56.964 58.100 0.016 0.000 1.080 9 Y CB 1.546 40.012 38.460 0.010 0.000 1.190 9 Y HN -0.255 nan 8.280 nan 0.000 0.446 10 R N 1.353 121.912 120.500 0.099 0.000 2.115 10 R HA 0.052 4.391 4.340 -0.000 0.000 0.230 10 R C -0.305 176.022 176.300 0.045 0.000 1.111 10 R CA 1.182 57.319 56.100 0.062 0.000 0.976 10 R CB 0.299 30.618 30.300 0.031 0.000 0.870 10 R HN 0.574 nan 8.270 nan 0.000 0.445 11 K N 0.172 120.615 120.400 0.070 0.000 2.318 11 K HA 0.203 4.523 4.320 -0.000 0.000 0.249 11 K C -1.144 175.471 176.600 0.025 0.000 0.942 11 K CA -0.712 55.588 56.287 0.021 0.000 0.808 11 K CB 2.260 34.764 32.500 0.008 0.000 1.189 11 K HN -0.010 nan 8.250 nan 0.000 0.428 12 Q N 1.030 120.816 119.800 -0.022 0.000 2.379 12 Q HA 0.275 4.615 4.340 -0.000 0.000 0.278 12 Q C -1.201 174.783 176.000 -0.026 0.000 1.068 12 Q CA -1.030 54.754 55.803 -0.031 0.000 0.816 12 Q CB 1.743 30.460 28.738 -0.034 0.000 1.387 12 Q HN 0.403 nan 8.270 nan 0.000 0.413 13 Q N 1.459 121.251 119.800 -0.013 0.000 2.392 13 Q HA 0.136 4.476 4.340 -0.000 0.000 0.262 13 Q C 0.323 176.367 176.000 0.073 0.000 1.003 13 Q CA -0.069 55.748 55.803 0.023 0.000 0.888 13 Q CB 0.950 29.694 28.738 0.010 0.000 1.260 13 Q HN 0.588 nan 8.270 nan 0.000 0.435 14 R N 1.236 121.816 120.500 0.134 0.000 2.096 14 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 14 R C 0.927 177.382 176.300 0.258 0.000 1.134 14 R CA 1.439 57.704 56.100 0.275 0.000 0.917 14 R CB -0.708 29.750 30.300 0.263 0.000 0.832 14 R HN 0.980 nan 8.270 nan 0.000 0.430 15 G N 0.073 108.957 108.800 0.139 0.000 2.782 15 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.228 15 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.228 15 G C -0.927 174.007 174.900 0.056 0.000 1.372 15 G CA 0.045 45.203 45.100 0.096 0.000 0.862 15 G HN 0.482 nan 8.290 nan 0.000 0.547 16 R N -1.045 119.462 120.500 0.013 0.000 2.626 16 R HA 0.590 4.930 4.340 -0.000 0.000 0.274 16 R C -0.480 175.786 176.300 -0.057 0.000 1.031 16 R CA -1.086 54.978 56.100 -0.061 0.000 0.898 16 R CB 0.972 31.240 30.300 -0.053 0.000 1.222 16 R HN 0.729 nan 8.270 nan 0.000 0.455 17 L N 4.229 125.383 121.223 -0.114 0.000 2.290 17 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 17 L C 0.053 176.886 176.870 -0.061 0.000 1.078 17 L CA -0.916 53.873 54.840 -0.085 0.000 0.815 17 L CB 0.776 42.754 42.059 -0.135 0.000 1.162 17 L HN 0.480 nan 8.230 nan 0.000 0.435 18 K N 1.677 122.058 120.400 -0.032 0.000 2.307 18 K HA 0.609 4.929 4.320 -0.000 0.000 0.239 18 K C 0.410 176.999 176.600 -0.018 0.000 1.083 18 K CA -0.592 55.681 56.287 -0.024 0.000 0.913 18 K CB 0.891 33.383 32.500 -0.014 0.000 1.322 18 K HN 0.610 nan 8.250 nan 0.000 0.514 19 G N -0.187 108.606 108.800 -0.013 0.000 2.447 19 G HA2 0.384 4.344 3.960 -0.000 0.000 0.269 19 G HA3 0.384 4.344 3.960 -0.000 0.000 0.269 19 G C -0.105 174.795 174.900 0.000 0.000 1.455 19 G CA 0.653 45.748 45.100 -0.008 0.000 1.061 19 G HN 0.801 nan 8.290 nan 0.000 0.545 20 A N -3.686 119.136 122.820 0.004 0.000 6.225 20 A HA 0.023 4.342 4.320 -0.000 0.000 0.246 20 A C 1.031 178.625 177.584 0.016 0.000 2.218 20 A CA 1.543 53.587 52.037 0.011 0.000 0.703 20 A CB -1.385 17.623 19.000 0.012 0.000 0.991 20 A HN 1.706 nan 8.150 nan 0.000 0.360 21 T N -1.444 113.124 114.554 0.023 0.000 3.200 21 T HA 0.332 4.682 4.350 -0.000 0.000 0.259 21 T C 0.934 175.653 174.700 0.032 0.000 0.855 21 T CA 1.192 63.308 62.100 0.026 0.000 0.865 21 T CB 0.300 69.187 68.868 0.031 0.000 1.270 21 T HN 1.993 nan 8.240 nan 0.000 0.563 22 K N 0.283 120.704 120.400 0.036 0.000 3.316 22 K HA -0.136 4.183 4.320 -0.000 0.000 0.330 22 K C 0.456 177.090 176.600 0.057 0.000 0.731 22 K CA 1.870 58.182 56.287 0.041 0.000 1.453 22 K CB -1.385 31.137 32.500 0.037 0.000 1.256 22 K HN 0.772 nan 8.250 nan 0.000 0.470 23 G N -2.918 105.920 108.800 0.063 0.000 2.325 23 G HA2 0.463 4.422 3.960 -0.000 0.000 0.295 23 G HA3 0.463 4.422 3.960 -0.000 0.000 0.295 23 G C 0.484 175.416 174.900 0.054 0.000 1.274 23 G CA 0.365 45.523 45.100 0.096 0.000 0.857 23 G HN 1.304 nan 8.290 nan 0.000 0.499 24 G N 0.267 109.074 108.800 0.011 0.000 2.356 24 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.296 24 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.296 24 G C 0.588 175.410 174.900 -0.130 0.000 1.022 24 G CA 1.423 46.422 45.100 -0.169 0.000 0.961 24 G HN 1.509 nan 8.290 nan 0.000 0.510 25 D N -1.377 119.034 120.400 0.018 0.000 2.431 25 D HA 0.220 4.860 4.640 -0.000 0.000 0.213 25 D C 0.593 177.047 176.300 0.257 0.000 1.130 25 D CA 0.323 54.404 54.000 0.134 0.000 0.834 25 D CB 0.098 41.002 40.800 0.174 0.000 0.985 25 D HN 0.679 nan 8.370 nan 0.000 0.504 26 Y N -2.277 118.112 120.300 0.147 0.000 2.669 26 Y HA 0.559 5.108 4.550 -0.000 0.000 0.335 26 Y C 0.898 176.950 175.900 0.252 0.000 1.116 26 Y CA -1.434 56.848 58.100 0.303 0.000 1.081 26 Y CB 0.461 39.063 38.460 0.236 0.000 1.297 26 Y HN -0.318 nan 8.280 nan 0.000 0.484 27 V N 0.857 121.021 119.914 0.416 0.000 2.277 27 V HA -0.046 4.074 4.120 -0.000 0.000 0.210 27 V C 1.834 178.016 176.094 0.147 0.000 0.963 27 V CA 3.255 65.583 62.300 0.047 0.000 1.031 27 V CB -1.180 30.534 31.823 -0.182 0.000 0.665 27 V HN 1.587 nan 8.190 nan 0.000 0.476 28 A N -2.465 120.482 122.820 0.212 0.000 3.891 28 A HA -0.217 4.103 4.320 -0.000 0.000 0.247 28 A C 1.065 178.569 177.584 -0.132 0.000 0.892 28 A CA 1.928 54.051 52.037 0.145 0.000 1.522 28 A CB -1.751 17.409 19.000 0.265 0.000 0.963 28 A HN 0.549 nan 8.150 nan 0.000 0.773 29 F N -0.989 118.795 119.950 -0.276 0.000 2.129 29 F HA 0.544 5.071 4.527 -0.000 0.000 0.234 29 F C 2.154 177.708 175.800 -0.409 0.000 1.092 29 F CA 0.279 58.000 58.000 -0.464 0.000 1.242 29 F CB -1.045 37.351 39.000 -1.007 0.000 1.604 29 F HN 0.380 nan 8.300 nan 0.000 0.527 30 G N 0.059 108.694 108.800 -0.274 0.000 2.467 30 G HA2 0.121 4.081 3.960 -0.000 0.000 0.243 30 G HA3 0.121 4.081 3.960 -0.000 0.000 0.243 30 G C 0.093 174.960 174.900 -0.054 0.000 1.521 30 G CA 0.441 45.481 45.100 -0.101 0.000 1.055 30 G HN 0.301 nan 8.290 nan 0.000 0.553 31 D N -2.334 118.075 120.400 0.016 0.000 2.482 31 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 31 D C -0.422 175.658 176.300 -0.367 0.000 1.073 31 D CA 0.648 54.584 54.000 -0.106 0.000 0.892 31 D CB 0.687 41.538 40.800 0.086 0.000 1.202 31 D HN 0.270 nan 8.370 nan 0.000 0.496 32 Y N 0.092 120.356 120.300 -0.059 0.000 2.512 32 Y HA 0.622 5.171 4.550 -0.000 0.000 0.348 32 Y C 0.658 176.536 175.900 -0.036 0.000 0.990 32 Y CA -1.151 56.916 58.100 -0.055 0.000 1.033 32 Y CB 2.507 40.958 38.460 -0.015 0.000 1.259 32 Y HN -0.191 nan 8.280 nan 0.000 0.461 33 G N 1.046 109.896 108.800 0.084 0.000 2.658 33 G HA2 0.638 4.598 3.960 -0.000 0.000 0.292 33 G HA3 0.638 4.598 3.960 -0.000 0.000 0.292 33 G C -2.448 172.515 174.900 0.106 0.000 1.320 33 G CA -0.836 44.308 45.100 0.074 0.000 0.933 33 G HN 0.432 nan 8.290 nan 0.000 0.476 34 L N 0.821 122.122 121.223 0.129 0.000 2.356 34 L HA 0.814 5.154 4.340 -0.000 0.000 0.277 34 L C -0.617 176.320 176.870 0.112 0.000 0.996 34 L CA -1.061 53.860 54.840 0.135 0.000 0.822 34 L CB 1.556 43.733 42.059 0.197 0.000 1.256 34 L HN 0.525 nan 8.230 nan 0.000 0.413 35 V N 4.554 124.520 119.914 0.086 0.000 2.962 35 V HA 0.922 5.041 4.120 -0.000 0.000 0.313 35 V C -0.318 175.806 176.094 0.050 0.000 1.099 35 V CA -0.254 62.084 62.300 0.063 0.000 0.971 35 V CB 2.128 33.992 31.823 0.069 0.000 1.028 35 V HN 1.059 nan 8.190 nan 0.000 0.430 36 A N 4.950 127.790 122.820 0.033 0.000 2.354 36 A HA 0.629 4.949 4.320 -0.000 0.000 0.269 36 A C 0.431 178.027 177.584 0.020 0.000 1.109 36 A CA -0.282 51.770 52.037 0.024 0.000 0.800 36 A CB 0.577 19.585 19.000 0.014 0.000 1.045 36 A HN 0.979 nan 8.150 nan 0.000 0.489 37 L N 0.599 121.831 121.223 0.014 0.000 2.467 37 L HA 0.225 4.564 4.340 -0.000 0.000 0.213 37 L C 0.602 177.473 176.870 0.001 0.000 1.053 37 L CA 0.538 55.383 54.840 0.009 0.000 0.847 37 L CB -0.094 41.969 42.059 0.007 0.000 1.075 37 L HN 0.689 nan 8.230 nan 0.000 0.479 38 E N 1.350 121.549 120.200 -0.003 0.000 2.195 38 E HA 0.321 4.671 4.350 -0.000 0.000 0.271 38 E C -2.406 174.184 176.600 -0.016 0.000 0.923 38 E CA -2.109 54.284 56.400 -0.012 0.000 0.790 38 E CB 1.914 31.605 29.700 -0.015 0.000 1.155 38 E HN -0.088 nan 8.360 nan 0.000 0.402 39 P HA 0.380 nan 4.420 nan 0.000 0.281 39 P C -1.134 176.132 177.300 -0.057 0.000 1.249 39 P CA -0.101 62.977 63.100 -0.037 0.000 0.810 39 P CB 1.582 33.250 31.700 -0.053 0.000 1.008 40 A N 1.159 123.952 122.820 -0.044 0.000 2.552 40 A HA 0.563 4.883 4.320 -0.000 0.000 0.308 40 A C -2.052 175.574 177.584 0.070 0.000 1.114 40 A CA -0.577 51.422 52.037 -0.062 0.000 0.610 40 A CB 0.360 19.351 19.000 -0.015 0.000 1.402 40 A HN 0.400 nan 8.150 nan 0.000 0.563 41 W N 0.674 121.924 121.300 -0.082 0.000 2.336 41 W HA 0.652 5.312 4.660 -0.001 0.000 0.315 41 W C -1.263 175.176 176.519 -0.133 0.000 1.016 41 W CA -1.153 56.115 57.345 -0.128 0.000 1.318 41 W CB 1.089 30.434 29.460 -0.193 0.000 1.247 41 W HN 0.377 nan 8.180 nan 0.000 0.414 42 I N 2.774 123.390 120.570 0.076 0.000 2.392 42 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 42 I C 1.164 177.254 176.117 -0.046 0.000 0.985 42 I CA -0.544 60.767 61.300 0.019 0.000 1.221 42 I CB 1.263 39.279 38.000 0.027 0.000 1.366 42 I HN 0.263 nan 8.210 nan 0.000 0.467 43 T N 2.212 116.740 114.554 -0.042 0.000 2.849 43 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 43 T C 1.267 175.958 174.700 -0.016 0.000 1.004 43 T CA -0.142 61.922 62.100 -0.060 0.000 1.021 43 T CB 1.208 70.058 68.868 -0.030 0.000 1.013 43 T HN 0.618 nan 8.240 nan 0.000 0.527 44 A N 1.567 124.382 122.820 -0.007 0.000 1.883 44 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 44 A C 2.514 180.115 177.584 0.028 0.000 1.186 44 A CA 1.722 53.760 52.037 0.001 0.000 0.624 44 A CB -0.959 18.040 19.000 -0.002 0.000 0.822 44 A HN 0.934 nan 8.150 nan 0.000 0.444 45 Q N -0.314 119.505 119.800 0.032 0.000 2.045 45 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 45 Q C 1.996 178.022 176.000 0.043 0.000 0.991 45 Q CA 2.028 57.853 55.803 0.037 0.000 0.851 45 Q CB -0.811 27.951 28.738 0.040 0.000 0.911 45 Q HN 0.756 nan 8.270 nan 0.000 0.418 46 Q N 0.681 120.509 119.800 0.046 0.000 2.096 46 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 46 Q C 2.276 178.329 176.000 0.088 0.000 0.993 46 Q CA 1.981 57.820 55.803 0.059 0.000 0.862 46 Q CB -0.248 28.524 28.738 0.056 0.000 0.915 46 Q HN 0.465 nan 8.270 nan 0.000 0.416 47 I N -0.150 120.485 120.570 0.109 0.000 2.045 47 I HA -0.315 3.855 4.170 -0.000 0.000 0.233 47 I C 2.348 178.553 176.117 0.147 0.000 1.048 47 I CA 1.599 63.016 61.300 0.195 0.000 1.313 47 I CB -0.588 37.501 38.000 0.149 0.000 1.043 47 I HN 0.251 nan 8.210 nan 0.000 0.393 48 E N 1.327 121.583 120.200 0.094 0.000 2.108 48 E HA -0.288 4.062 4.350 -0.000 0.000 0.203 48 E C 2.053 178.664 176.600 0.019 0.000 1.022 48 E CA 2.088 58.520 56.400 0.054 0.000 0.823 48 E CB -0.264 29.459 29.700 0.038 0.000 0.744 48 E HN 0.464 nan 8.360 nan 0.000 0.456 49 A N 0.353 123.186 122.820 0.022 0.000 1.948 49 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 49 A C 2.361 179.931 177.584 -0.024 0.000 1.177 49 A CA 2.405 54.444 52.037 0.003 0.000 0.636 49 A CB -0.961 18.049 19.000 0.016 0.000 0.815 49 A HN 0.443 nan 8.150 nan 0.000 0.449 50 A N -0.710 122.095 122.820 -0.024 0.000 1.844 50 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 50 A C 2.174 179.645 177.584 -0.188 0.000 1.221 50 A CA 1.339 53.315 52.037 -0.101 0.000 0.607 50 A CB -0.621 18.330 19.000 -0.081 0.000 0.878 50 A HN 0.496 nan 8.150 nan 0.000 0.451 51 R N -0.117 120.272 120.500 -0.185 0.000 2.178 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.257 51 R C 1.847 178.049 176.300 -0.163 0.000 1.163 51 R CA 2.177 58.158 56.100 -0.197 0.000 0.981 51 R CB -0.676 29.606 30.300 -0.030 0.000 0.878 51 R HN 0.320 nan 8.270 nan 0.000 0.454 52 V N 0.711 120.559 119.914 -0.110 0.000 2.231 52 V HA -0.272 3.848 4.120 -0.000 0.000 0.239 52 V C 2.440 178.445 176.094 -0.149 0.000 1.035 52 V CA 2.094 64.333 62.300 -0.101 0.000 0.989 52 V CB -1.101 30.685 31.823 -0.063 0.000 0.636 52 V HN 0.619 nan 8.190 nan 0.000 0.457 53 A N -0.716 122.027 122.820 -0.128 0.000 2.054 53 A HA -0.384 3.936 4.320 -0.000 0.000 0.223 53 A C 2.149 179.597 177.584 -0.227 0.000 1.169 53 A CA 2.938 54.894 52.037 -0.135 0.000 0.655 53 A CB -0.748 18.195 19.000 -0.096 0.000 0.812 53 A HN 0.618 nan 8.150 nan 0.000 0.462 54 M N -0.960 118.465 119.600 -0.292 0.000 2.084 54 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 54 M C 2.040 177.855 176.300 -0.807 0.000 1.072 54 M CA 2.425 57.458 55.300 -0.445 0.000 1.107 54 M CB -0.478 31.886 32.600 -0.394 0.000 1.299 54 M HN 0.156 nan 8.290 nan 0.000 0.413 55 V N 0.329 119.867 119.914 -0.628 0.000 2.427 55 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 55 V C 2.557 178.373 176.094 -0.463 0.000 1.051 55 V CA 1.619 63.513 62.300 -0.676 0.000 1.048 55 V CB -0.603 31.099 31.823 -0.202 0.000 0.666 55 V HN 0.489 nan 8.190 nan 0.000 0.456 56 R N -0.338 119.997 120.500 -0.275 0.000 2.112 56 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 56 R C 2.273 178.501 176.300 -0.121 0.000 1.137 56 R CA 2.186 58.198 56.100 -0.148 0.000 0.944 56 R CB -1.560 28.680 30.300 -0.102 0.000 0.857 56 R HN 0.741 nan 8.270 nan 0.000 0.435 57 H N 0.753 119.678 119.070 -0.242 0.000 2.357 57 H HA -0.195 4.361 4.556 -0.001 0.000 0.296 57 H C 0.384 175.686 175.328 -0.042 0.000 1.108 57 H CA 1.859 57.814 56.048 -0.154 0.000 1.273 57 H CB -0.075 29.590 29.762 -0.161 0.000 1.367 57 H HN 0.160 nan 8.280 nan 0.000 0.498 58 F N 1.565 121.548 119.950 0.055 0.000 2.848 58 F HA 0.340 4.867 4.527 -0.000 0.000 0.321 58 F C 0.165 175.949 175.800 -0.026 0.000 1.281 58 F CA -1.452 56.546 58.000 -0.004 0.000 1.209 58 F CB -0.929 38.131 39.000 0.100 0.000 1.152 58 F HN -0.111 nan 8.300 nan 0.000 0.521 59 R N 0.782 121.362 120.500 0.134 0.000 2.478 59 R HA 0.035 4.375 4.340 -0.000 0.000 0.281 59 R C 0.294 176.661 176.300 0.112 0.000 0.939 59 R CA 0.403 56.561 56.100 0.096 0.000 1.120 59 R CB -0.203 30.110 30.300 0.023 0.000 0.885 59 R HN 0.674 nan 8.270 nan 0.000 0.415 60 R N -0.068 120.494 120.500 0.103 0.000 3.908 60 R HA -0.149 4.191 4.340 -0.000 0.000 0.381 60 R C 0.618 176.941 176.300 0.038 0.000 1.135 60 R CA 0.910 57.045 56.100 0.059 0.000 0.990 60 R CB -2.017 28.298 30.300 0.026 0.000 1.557 60 R HN 0.963 nan 8.270 nan 0.000 0.535 61 G N -0.565 108.291 108.800 0.093 0.000 2.535 61 G HA2 0.548 4.508 3.960 -0.000 0.000 0.282 61 G HA3 0.548 4.508 3.960 -0.000 0.000 0.282 61 G C 0.881 175.680 174.900 -0.168 0.000 1.350 61 G CA -0.193 44.800 45.100 -0.178 0.000 1.039 61 G HN 0.189 nan 8.290 nan 0.000 0.509 62 G N -1.180 107.414 108.800 -0.343 0.000 2.467 62 G HA2 0.330 4.289 3.960 -0.000 0.000 0.243 62 G HA3 0.330 4.289 3.960 -0.000 0.000 0.243 62 G C 0.073 174.939 174.900 -0.058 0.000 1.521 62 G CA -0.255 44.751 45.100 -0.157 0.000 1.055 62 G HN 0.615 nan 8.290 nan 0.000 0.553 63 K N -0.492 119.894 120.400 -0.024 0.000 2.182 63 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 63 K C -0.819 175.804 176.600 0.037 0.000 0.957 63 K CA -0.500 55.754 56.287 -0.054 0.000 0.842 63 K CB 1.055 33.441 32.500 -0.189 0.000 1.099 63 K HN 0.295 nan 8.250 nan 0.000 0.438 64 I N 4.010 124.600 120.570 0.034 0.000 2.412 64 I HA 0.309 4.479 4.170 -0.000 0.000 0.296 64 I C -0.896 175.275 176.117 0.089 0.000 0.987 64 I CA -0.914 60.497 61.300 0.186 0.000 1.180 64 I CB 0.998 39.105 38.000 0.179 0.000 1.340 64 I HN 0.434 nan 8.210 nan 0.000 0.455 65 F N 5.861 125.874 119.950 0.104 0.000 2.402 65 F HA 0.418 4.945 4.527 -0.000 0.000 0.355 65 F C 0.447 176.295 175.800 0.080 0.000 1.123 65 F CA -1.061 56.955 58.000 0.027 0.000 1.021 65 F CB 1.012 39.936 39.000 -0.126 0.000 1.160 65 F HN 0.244 nan 8.300 nan 0.000 0.451 66 I N 1.075 121.791 120.570 0.244 0.000 2.372 66 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 66 I C 1.050 177.142 176.117 -0.041 0.000 1.137 66 I CA -0.101 61.291 61.300 0.153 0.000 1.314 66 I CB 0.340 38.442 38.000 0.171 0.000 1.444 66 I HN 0.665 nan 8.210 nan 0.000 0.541 67 R N 5.165 125.566 120.500 -0.165 0.000 2.323 67 R HA 0.268 4.608 4.340 -0.000 0.000 0.198 67 R C 0.402 176.592 176.300 -0.184 0.000 0.988 67 R CA 0.201 56.172 56.100 -0.215 0.000 1.041 67 R CB -0.003 30.134 30.300 -0.270 0.000 0.926 67 R HN 0.802 nan 8.270 nan 0.000 0.476 68 I N -2.989 117.460 120.570 -0.202 0.000 2.530 68 I HA 0.487 4.656 4.170 -0.000 0.000 0.297 68 I C -1.193 174.961 176.117 0.062 0.000 1.011 68 I CA -0.974 60.255 61.300 -0.120 0.000 1.107 68 I CB 1.740 39.602 38.000 -0.230 0.000 1.285 68 I HN -0.252 nan 8.210 nan 0.000 0.436 69 F N 7.515 127.408 119.950 -0.096 0.000 2.671 69 F HA 0.599 5.126 4.527 -0.000 0.000 0.332 69 F C -2.533 173.240 175.800 -0.044 0.000 1.189 69 F CA -2.382 55.580 58.000 -0.065 0.000 0.988 69 F CB 1.684 40.654 39.000 -0.050 0.000 1.258 69 F HN 0.385 nan 8.300 nan 0.000 0.471 70 P HA 0.154 nan 4.420 nan 0.000 0.269 70 P C -0.675 176.310 177.300 -0.526 0.000 1.217 70 P CA 0.482 63.352 63.100 -0.383 0.000 0.783 70 P CB 1.139 32.643 31.700 -0.327 0.000 0.898 71 D N -1.891 118.391 120.400 -0.196 0.000 2.715 71 D HA -0.003 4.636 4.640 -0.000 0.000 0.418 71 D C -0.163 176.181 176.300 0.074 0.000 1.290 71 D CA -0.149 53.822 54.000 -0.049 0.000 1.005 71 D CB -0.688 40.106 40.800 -0.010 0.000 1.631 71 D HN 0.338 nan 8.370 nan 0.000 0.375 72 K N 1.679 122.062 120.400 -0.028 0.000 2.389 72 K HA 0.470 4.789 4.320 -0.000 0.000 0.261 72 K C -2.883 173.504 176.600 -0.356 0.000 1.014 72 K CA -1.704 54.476 56.287 -0.179 0.000 0.920 72 K CB 1.723 34.044 32.500 -0.299 0.000 1.149 72 K HN -0.290 nan 8.250 nan 0.000 0.444 73 P HA -0.106 nan 4.420 nan 0.000 0.263 73 P C -1.412 175.655 177.300 -0.389 0.000 1.195 73 P CA 0.040 62.742 63.100 -0.663 0.000 0.762 73 P CB 0.118 31.569 31.700 -0.416 0.000 0.799 74 Y N 4.235 124.184 120.300 -0.587 0.000 2.404 74 Y HA 0.270 4.820 4.550 0.000 0.000 0.344 74 Y C 0.391 176.132 175.900 -0.267 0.000 0.995 74 Y CA -0.240 57.626 58.100 -0.392 0.000 1.201 74 Y CB 0.027 38.299 38.460 -0.313 0.000 1.151 74 Y HN 0.267 nan 8.280 nan 0.000 0.517 75 T N 5.482 119.856 114.554 -0.299 0.000 2.936 75 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 75 T C -1.057 173.375 174.700 -0.448 0.000 1.003 75 T CA -0.889 61.026 62.100 -0.308 0.000 1.005 75 T CB 1.342 70.119 68.868 -0.151 0.000 1.097 75 T HN 0.537 nan 8.240 nan 0.000 0.532 76 K N 1.196 121.429 120.400 -0.279 0.000 2.545 76 K HA 0.180 4.500 4.320 -0.000 0.000 0.287 76 K C -1.297 175.221 176.600 -0.136 0.000 1.074 76 K CA -0.459 55.688 56.287 -0.232 0.000 1.048 76 K CB 0.570 32.874 32.500 -0.327 0.000 1.384 76 K HN 0.407 nan 8.250 nan 0.000 0.440 77 K N 3.916 124.262 120.400 -0.090 0.000 2.286 77 K HA 0.198 4.518 4.320 -0.000 0.000 0.256 77 K C -2.103 174.462 176.600 -0.058 0.000 0.999 77 K CA -1.434 54.815 56.287 -0.063 0.000 0.908 77 K CB 0.089 32.564 32.500 -0.042 0.000 0.981 77 K HN 0.478 nan 8.250 nan 0.000 0.500 78 P HA -0.109 nan 4.420 nan 0.000 0.270 78 P C -0.501 176.781 177.300 -0.029 0.000 1.216 78 P CA 0.193 63.272 63.100 -0.035 0.000 0.788 78 P CB 0.433 32.117 31.700 -0.027 0.000 0.883 79 L N 1.419 122.628 121.223 -0.024 0.000 2.421 79 L HA 0.174 4.513 4.340 -0.000 0.000 0.263 79 L C 0.450 177.312 176.870 -0.014 0.000 1.122 79 L CA -0.397 54.432 54.840 -0.018 0.000 0.804 79 L CB 0.174 42.224 42.059 -0.015 0.000 1.150 79 L HN 0.545 nan 8.230 nan 0.000 0.457 80 E N 1.079 121.273 120.200 -0.011 0.000 2.240 80 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 80 E C -1.058 175.537 176.600 -0.009 0.000 1.385 80 E CA 0.459 56.854 56.400 -0.008 0.000 0.686 80 E CB -0.786 28.910 29.700 -0.007 0.000 1.125 80 E HN 0.320 nan 8.360 nan 0.000 0.359 81 V N -0.332 119.576 119.914 -0.010 0.000 2.891 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 81 V C 0.048 176.137 176.094 -0.010 0.000 1.171 81 V CA -0.929 61.365 62.300 -0.010 0.000 0.943 81 V CB 1.889 33.704 31.823 -0.013 0.000 1.037 81 V HN 0.303 nan 8.190 nan 0.000 0.427 82 R N 4.560 125.056 120.500 -0.008 0.000 2.828 82 R HA 0.535 4.874 4.340 -0.000 0.000 0.270 82 R C 0.366 176.661 176.300 -0.007 0.000 1.244 82 R CA -0.732 55.364 56.100 -0.007 0.000 1.143 82 R CB 0.157 30.454 30.300 -0.005 0.000 1.128 82 R HN 0.712 nan 8.270 nan 0.000 0.587 83 M N -0.050 119.546 119.600 -0.006 0.000 2.103 83 M HA 0.216 4.695 4.480 -0.000 0.000 0.291 83 M C 1.023 177.320 176.300 -0.005 0.000 1.216 83 M CA 0.413 55.710 55.300 -0.005 0.000 1.132 83 M CB -0.360 32.238 32.600 -0.003 0.000 1.396 83 M HN 0.871 nan 8.290 nan 0.000 0.479 84 G N 0.320 109.117 108.800 -0.004 0.000 2.584 84 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.229 84 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.229 84 G C -0.151 174.746 174.900 -0.005 0.000 1.320 84 G CA -0.112 44.986 45.100 -0.004 0.000 0.891 84 G HN 0.745 nan 8.290 nan 0.000 0.573 85 K N -0.995 119.402 120.400 -0.004 0.000 3.160 85 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 85 K C 1.543 178.140 176.600 -0.005 0.000 1.154 85 K CA 2.432 58.716 56.287 -0.005 0.000 0.822 85 K CB -1.956 30.540 32.500 -0.007 0.000 1.239 85 K HN 2.908 nan 8.250 nan 0.000 0.489 86 G N -0.175 108.622 108.800 -0.004 0.000 2.482 86 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.214 86 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.214 86 G C -0.111 174.785 174.900 -0.007 0.000 1.271 86 G CA 0.318 45.416 45.100 -0.004 0.000 0.944 86 G HN 0.317 nan 8.290 nan 0.000 0.568 87 K N -0.647 119.748 120.400 -0.009 0.000 2.727 87 K HA 0.667 4.987 4.320 -0.000 0.000 0.299 87 K C 0.940 177.525 176.600 -0.025 0.000 0.996 87 K CA 0.114 56.393 56.287 -0.014 0.000 1.212 87 K CB 0.592 33.085 32.500 -0.012 0.000 1.529 87 K HN 1.192 nan 8.250 nan 0.000 0.646 88 G N -0.034 108.743 108.800 -0.038 0.000 2.600 88 G HA2 0.358 4.317 3.960 -0.000 0.000 0.303 88 G HA3 0.358 4.317 3.960 -0.000 0.000 0.303 88 G C -1.365 173.498 174.900 -0.062 0.000 1.253 88 G CA -0.844 44.224 45.100 -0.054 0.000 0.974 88 G HN 0.617 nan 8.290 nan 0.000 0.483 89 N N -1.314 117.345 118.700 -0.070 0.000 2.463 89 N HA 0.456 5.196 4.740 -0.000 0.000 0.270 89 N C -0.007 175.439 175.510 -0.106 0.000 1.205 89 N CA -0.530 52.478 53.050 -0.070 0.000 0.974 89 N CB 1.689 40.145 38.487 -0.051 0.000 1.197 89 N HN 0.250 nan 8.380 nan 0.000 0.504 90 V N 1.283 121.140 119.914 -0.096 0.000 2.686 90 V HA 0.048 4.168 4.120 -0.000 0.000 0.295 90 V C 1.098 177.127 176.094 -0.108 0.000 1.055 90 V CA 0.221 62.439 62.300 -0.137 0.000 1.050 90 V CB 1.027 32.771 31.823 -0.133 0.000 0.984 90 V HN 0.687 nan 8.190 nan 0.000 0.482 91 E N 2.305 122.420 120.200 -0.142 0.000 2.192 91 E HA 0.274 4.624 4.350 -0.000 0.000 0.196 91 E C 0.779 177.392 176.600 0.022 0.000 0.922 91 E CA 0.970 57.325 56.400 -0.076 0.000 0.924 91 E CB 0.869 30.483 29.700 -0.144 0.000 0.911 91 E HN 0.840 nan 8.360 nan 0.000 0.478 92 G N -0.942 107.893 108.800 0.059 0.000 3.003 92 G HA2 0.492 4.451 3.960 -0.000 0.000 0.243 92 G HA3 0.492 4.451 3.960 -0.000 0.000 0.243 92 G C -1.552 173.404 174.900 0.093 0.000 1.176 92 G CA -0.465 44.745 45.100 0.184 0.000 0.812 92 G HN 0.014 nan 8.290 nan 0.000 0.584 93 Y N -1.656 118.628 120.300 -0.027 0.000 2.644 93 Y HA 0.696 5.246 4.550 -0.001 0.000 0.338 93 Y C 0.024 175.793 175.900 -0.218 0.000 1.119 93 Y CA -0.777 57.248 58.100 -0.125 0.000 1.060 93 Y CB 2.258 40.614 38.460 -0.172 0.000 1.294 93 Y HN 0.763 nan 8.280 nan 0.000 0.472 94 V N -1.217 118.599 119.914 -0.164 0.000 3.188 94 V HA 1.020 5.140 4.120 -0.000 0.000 0.305 94 V C -1.630 174.320 176.094 -0.240 0.000 1.232 94 V CA -1.144 60.996 62.300 -0.267 0.000 1.043 94 V CB 1.676 33.182 31.823 -0.527 0.000 1.068 94 V HN 1.152 nan 8.190 nan 0.000 0.439 95 A N 2.169 124.889 122.820 -0.167 0.000 2.311 95 A HA 0.782 5.101 4.320 -0.000 0.000 0.306 95 A C -0.481 177.090 177.584 -0.021 0.000 1.189 95 A CA -0.656 51.319 52.037 -0.104 0.000 0.791 95 A CB 1.373 20.323 19.000 -0.084 0.000 1.172 95 A HN 1.550 nan 8.150 nan 0.000 0.481 96 V N 3.721 123.651 119.914 0.027 0.000 2.403 96 V HA 0.107 4.227 4.120 -0.000 0.000 0.265 96 V C 0.242 176.409 176.094 0.122 0.000 1.034 96 V CA 0.214 62.634 62.300 0.200 0.000 1.036 96 V CB 0.498 32.467 31.823 0.244 0.000 1.032 96 V HN 0.586 nan 8.190 nan 0.000 0.478 97 V N 7.054 127.034 119.914 0.110 0.000 2.483 97 V HA 0.500 4.619 4.120 -0.000 0.000 0.295 97 V C 0.173 176.286 176.094 0.033 0.000 1.035 97 V CA -0.657 61.669 62.300 0.044 0.000 0.896 97 V CB 1.900 33.735 31.823 0.020 0.000 0.986 97 V HN 0.865 nan 8.190 nan 0.000 0.447 98 K N 5.024 125.435 120.400 0.018 0.000 2.395 98 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 98 K C -2.843 173.760 176.600 0.006 0.000 0.973 98 K CA -2.049 54.242 56.287 0.008 0.000 0.828 98 K CB 1.992 34.498 32.500 0.010 0.000 1.272 98 K HN 0.306 nan 8.250 nan 0.000 0.439 99 P HA -0.024 nan 4.420 nan 0.000 0.264 99 P C 0.425 177.734 177.300 0.016 0.000 1.193 99 P CA 0.901 64.006 63.100 0.009 0.000 0.763 99 P CB 0.419 32.121 31.700 0.004 0.000 0.810 100 G N 1.426 110.240 108.800 0.024 0.000 2.176 100 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.232 100 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.232 100 G C 0.257 175.180 174.900 0.037 0.000 0.986 100 G CA -0.399 44.722 45.100 0.035 0.000 0.643 100 G HN 0.685 nan 8.290 nan 0.000 0.522 101 R N 0.995 121.506 120.500 0.018 0.000 2.308 101 R HA 0.564 4.903 4.340 -0.000 0.000 0.305 101 R C 0.253 176.543 176.300 -0.017 0.000 1.053 101 R CA -0.543 55.554 56.100 -0.005 0.000 0.957 101 R CB 0.908 31.198 30.300 -0.016 0.000 1.022 101 R HN 0.301 nan 8.270 nan 0.000 0.461 102 V N 7.870 127.757 119.914 -0.046 0.000 2.387 102 V HA 0.078 4.198 4.120 -0.000 0.000 0.260 102 V C 1.380 177.403 176.094 -0.119 0.000 1.054 102 V CA 0.036 62.302 62.300 -0.056 0.000 0.967 102 V CB 0.533 32.298 31.823 -0.097 0.000 1.036 102 V HN 0.873 nan 8.190 nan 0.000 0.481 103 M N 3.842 123.375 119.600 -0.111 0.000 2.134 103 M HA 0.239 4.719 4.480 -0.000 0.000 0.262 103 M C -0.198 175.752 176.300 -0.582 0.000 1.076 103 M CA 1.979 57.071 55.300 -0.347 0.000 1.143 103 M CB 0.171 32.619 32.600 -0.254 0.000 1.346 103 M HN 0.538 nan 8.290 nan 0.000 0.421 104 F N -0.358 119.591 119.950 -0.001 0.000 2.662 104 F HA 0.467 4.993 4.527 -0.001 0.000 0.312 104 F C -0.746 175.067 175.800 0.022 0.000 1.113 104 F CA -1.562 56.449 58.000 0.018 0.000 0.951 104 F CB 1.278 40.311 39.000 0.057 0.000 1.344 104 F HN -0.002 nan 8.300 nan 0.000 0.462 105 E N -0.058 120.317 120.200 0.292 0.000 2.352 105 E HA 0.681 5.030 4.350 -0.000 0.000 0.280 105 E C -1.953 174.814 176.600 0.278 0.000 0.930 105 E CA -1.123 55.386 56.400 0.182 0.000 0.765 105 E CB 2.481 32.176 29.700 -0.008 0.000 1.219 105 E HN 0.480 nan 8.360 nan 0.000 0.434 106 V N -0.911 119.154 119.914 0.250 0.000 2.975 106 V HA 0.987 5.107 4.120 -0.000 0.000 0.318 106 V C -0.206 176.047 176.094 0.265 0.000 1.077 106 V CA -0.568 61.909 62.300 0.295 0.000 1.000 106 V CB 1.279 33.229 31.823 0.212 0.000 1.066 106 V HN 0.969 nan 8.190 nan 0.000 0.452 107 A N 0.672 123.664 122.820 0.287 0.000 2.488 107 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 107 A C 0.324 177.983 177.584 0.124 0.000 1.044 107 A CA -0.215 51.968 52.037 0.243 0.000 0.693 107 A CB 1.181 20.433 19.000 0.420 0.000 1.272 107 A HN 2.717 nan 8.150 nan 0.000 0.402 108 G N 0.119 108.968 108.800 0.081 0.000 2.531 108 G HA2 0.270 4.229 3.960 -0.000 0.000 0.283 108 G HA3 0.270 4.229 3.960 -0.000 0.000 0.283 108 G C -0.438 174.414 174.900 -0.080 0.000 1.068 108 G CA 0.209 45.316 45.100 0.012 0.000 1.273 108 G HN 1.826 nan 8.290 nan 0.000 0.532 109 V N 0.084 119.946 119.914 -0.088 0.000 3.236 109 V HA 0.723 4.842 4.120 -0.000 0.000 0.287 109 V C 0.571 176.587 176.094 -0.130 0.000 1.491 109 V CA -0.263 61.935 62.300 -0.170 0.000 1.037 109 V CB 1.963 33.599 31.823 -0.313 0.000 1.160 109 V HN 1.213 nan 8.190 nan 0.000 0.453 110 T N 0.143 114.624 114.554 -0.121 0.000 2.919 110 T HA 0.125 4.474 4.350 -0.000 0.000 0.302 110 T C 1.120 175.703 174.700 -0.195 0.000 1.031 110 T CA 0.893 62.930 62.100 -0.105 0.000 1.127 110 T CB 0.898 69.730 68.868 -0.061 0.000 0.952 110 T HN 0.920 nan 8.240 nan 0.000 0.540 111 E N 2.219 122.288 120.200 -0.219 0.000 2.086 111 E HA -0.282 4.067 4.350 -0.000 0.000 0.200 111 E C 1.747 178.218 176.600 -0.216 0.000 1.012 111 E CA 2.128 58.323 56.400 -0.343 0.000 0.812 111 E CB -0.133 29.494 29.700 -0.122 0.000 0.743 111 E HN 0.937 nan 8.360 nan 0.000 0.453 112 E N -0.157 119.986 120.200 -0.095 0.000 2.114 112 E HA -0.287 4.062 4.350 -0.000 0.000 0.199 112 E C 2.179 178.775 176.600 -0.008 0.000 1.008 112 E CA 1.856 58.237 56.400 -0.033 0.000 0.810 112 E CB 0.036 29.735 29.700 -0.002 0.000 0.739 112 E HN 0.401 nan 8.360 nan 0.000 0.456 113 Q N -0.543 119.252 119.800 -0.009 0.000 2.062 113 Q HA -0.038 4.302 4.340 -0.000 0.000 0.196 113 Q C 2.285 178.314 176.000 0.048 0.000 0.967 113 Q CA 0.907 56.784 55.803 0.124 0.000 0.832 113 Q CB -0.089 28.720 28.738 0.119 0.000 0.899 113 Q HN 0.328 nan 8.270 nan 0.000 0.442 114 A N 1.342 124.099 122.820 -0.106 0.000 1.883 114 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 114 A C 2.044 179.559 177.584 -0.115 0.000 1.186 114 A CA 1.409 53.359 52.037 -0.144 0.000 0.624 114 A CB -0.489 18.250 19.000 -0.435 0.000 0.822 114 A HN 0.271 nan 8.150 nan 0.000 0.444 115 M N -1.116 118.397 119.600 -0.145 0.000 2.632 115 M HA -0.063 4.417 4.480 -0.000 0.000 0.256 115 M C 1.710 177.979 176.300 -0.052 0.000 1.080 115 M CA 1.331 56.593 55.300 -0.063 0.000 1.084 115 M CB -0.609 31.966 32.600 -0.042 0.000 1.439 115 M HN 0.533 nan 8.290 nan 0.000 0.509 116 E N 0.376 120.524 120.200 -0.088 0.000 2.175 116 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 116 E C 1.913 178.329 176.600 -0.306 0.000 0.934 116 E CA 1.102 57.412 56.400 -0.150 0.000 0.870 116 E CB -0.109 29.525 29.700 -0.111 0.000 0.838 116 E HN 0.247 nan 8.360 nan 0.000 0.474 117 A N 1.200 123.773 122.820 -0.410 0.000 1.883 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 117 A C 2.267 179.735 177.584 -0.193 0.000 1.186 117 A CA 1.545 53.345 52.037 -0.395 0.000 0.624 117 A CB -0.893 18.001 19.000 -0.176 0.000 0.822 117 A HN 0.327 nan 8.150 nan 0.000 0.444 118 L N -1.300 119.862 121.223 -0.101 0.000 2.083 118 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 118 L C 2.784 179.625 176.870 -0.049 0.000 1.083 118 L CA 1.569 56.375 54.840 -0.057 0.000 0.752 118 L CB -0.494 41.566 42.059 0.000 0.000 0.899 118 L HN 0.470 nan 8.230 nan 0.000 0.433 119 R N 0.389 120.861 120.500 -0.047 0.000 2.133 119 R HA -0.226 4.113 4.340 -0.000 0.000 0.247 119 R C 2.117 178.438 176.300 0.035 0.000 1.151 119 R CA 1.587 57.679 56.100 -0.014 0.000 0.971 119 R CB -0.032 30.268 30.300 0.000 0.000 0.866 119 R HN 0.283 nan 8.270 nan 0.000 0.447 120 I N 0.289 120.861 120.570 0.004 0.000 2.235 120 I HA -0.092 4.077 4.170 -0.000 0.000 0.241 120 I C 2.622 178.758 176.117 0.033 0.000 1.085 120 I CA 1.223 62.555 61.300 0.053 0.000 1.378 120 I CB -1.851 36.117 38.000 -0.052 0.000 1.076 120 I HN 0.173 nan 8.210 nan 0.000 0.415 121 A N 1.700 124.489 122.820 -0.052 0.000 1.929 121 A HA -0.257 4.062 4.320 -0.000 0.000 0.221 121 A C 2.488 180.070 177.584 -0.004 0.000 1.211 121 A CA 2.591 54.587 52.037 -0.068 0.000 0.657 121 A CB -1.638 17.279 19.000 -0.139 0.000 0.827 121 A HN 0.474 nan 8.150 nan 0.000 0.462 122 G N -2.236 106.557 108.800 -0.012 0.000 2.499 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G C 1.441 176.302 174.900 -0.065 0.000 1.109 122 G CA 1.146 46.224 45.100 -0.037 0.000 0.749 122 G HN 0.744 nan 8.290 nan 0.000 0.568 123 H N 0.168 119.234 119.070 -0.008 0.000 2.470 123 H HA 0.073 4.629 4.556 -0.000 0.000 0.289 123 H C 2.176 177.505 175.328 0.001 0.000 1.033 123 H CA 0.984 57.030 56.048 -0.004 0.000 1.331 123 H CB 0.371 30.126 29.762 -0.012 0.000 1.414 123 H HN 0.216 nan 8.280 nan 0.000 0.545 124 K N 0.748 121.210 120.400 0.104 0.000 2.228 124 K HA 0.073 4.392 4.320 -0.000 0.000 0.202 124 K C 1.008 177.645 176.600 0.061 0.000 1.051 124 K CA 0.126 56.453 56.287 0.067 0.000 0.960 124 K CB -0.111 32.412 32.500 0.038 0.000 0.743 124 K HN 0.206 nan 8.250 nan 0.000 0.458 125 L N 3.144 124.402 121.223 0.059 0.000 2.417 125 L HA 0.077 4.417 4.340 -0.000 0.000 0.268 125 L C -1.088 175.806 176.870 0.040 0.000 1.158 125 L CA -1.254 53.621 54.840 0.059 0.000 0.819 125 L CB 0.653 42.755 42.059 0.073 0.000 1.112 125 L HN -0.048 nan 8.230 nan 0.000 0.458 126 P HA 0.038 nan 4.420 nan 0.000 0.245 126 P C -0.152 177.158 177.300 0.015 0.000 1.206 126 P CA 0.716 63.833 63.100 0.029 0.000 0.781 126 P CB 0.190 31.910 31.700 0.032 0.000 0.994 127 I N -3.932 116.646 120.570 0.014 0.000 2.892 127 I HA 0.557 4.727 4.170 -0.000 0.000 0.306 127 I C -0.629 175.486 176.117 -0.004 0.000 1.078 127 I CA -1.723 59.579 61.300 0.003 0.000 1.032 127 I CB 2.592 40.596 38.000 0.007 0.000 1.229 127 I HN -0.403 nan 8.210 nan 0.000 0.435 128 K N 2.240 122.633 120.400 -0.011 0.000 2.237 128 K HA 0.539 4.859 4.320 -0.000 0.000 0.270 128 K C -0.422 176.175 176.600 -0.004 0.000 1.015 128 K CA -0.148 56.128 56.287 -0.019 0.000 0.949 128 K CB 1.342 33.830 32.500 -0.019 0.000 0.976 128 K HN 0.867 nan 8.250 nan 0.000 0.472 129 T N -0.977 113.575 114.554 -0.003 0.000 2.864 129 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 129 T C -1.094 173.618 174.700 0.021 0.000 1.166 129 T CA -1.108 61.002 62.100 0.018 0.000 1.007 129 T CB 1.798 70.686 68.868 0.034 0.000 1.219 129 T HN 0.439 nan 8.240 nan 0.000 0.506 130 K N 0.458 120.882 120.400 0.039 0.000 2.267 130 K HA 0.721 5.041 4.320 -0.000 0.000 0.246 130 K C -1.312 175.326 176.600 0.064 0.000 0.954 130 K CA -1.135 55.181 56.287 0.048 0.000 0.824 130 K CB 1.425 33.956 32.500 0.051 0.000 1.167 130 K HN 0.667 nan 8.250 nan 0.000 0.431 131 I N 4.954 125.565 120.570 0.069 0.000 2.390 131 I HA 0.183 4.353 4.170 -0.000 0.000 0.283 131 I C -0.025 176.151 176.117 0.099 0.000 1.016 131 I CA -1.093 60.258 61.300 0.086 0.000 1.151 131 I CB 1.400 39.449 38.000 0.082 0.000 1.293 131 I HN 0.348 nan 8.210 nan 0.000 0.458 132 V N 3.423 123.390 119.914 0.089 0.000 2.863 132 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 132 V C 0.514 176.580 176.094 -0.047 0.000 1.061 132 V CA -0.446 61.894 62.300 0.068 0.000 1.024 132 V CB 2.058 33.955 31.823 0.123 0.000 1.049 132 V HN 0.742 nan 8.190 nan 0.000 0.471 133 R N 0.580 121.012 120.500 -0.115 0.000 1.730 133 R HA 0.541 4.881 4.340 -0.000 0.000 0.132 133 R C 1.065 177.047 176.300 -0.531 0.000 2.109 133 R CA -0.364 55.534 56.100 -0.337 0.000 1.772 133 R CB 0.202 30.379 30.300 -0.205 0.000 1.311 133 R HN 0.662 nan 8.270 nan 0.000 0.482 134 R N 0.327 120.614 120.500 -0.354 0.000 2.371 134 R HA 0.006 4.345 4.340 -0.000 0.000 0.261 134 R C 0.310 176.699 176.300 0.149 0.000 0.768 134 R CA 0.237 56.084 56.100 -0.422 0.000 0.992 134 R CB 0.403 30.499 30.300 -0.339 0.000 1.687 134 R HN 0.573 nan 8.270 nan 0.000 0.463 135 D N 1.531 122.068 120.400 0.229 0.000 2.612 135 D HA -0.251 4.389 4.640 -0.000 0.000 0.279 135 D C 0.975 177.396 176.300 0.202 0.000 1.324 135 D CA 1.584 55.703 54.000 0.199 0.000 1.135 135 D CB -0.374 40.505 40.800 0.132 0.000 1.774 135 D HN 0.104 nan 8.370 nan 0.000 0.598 136 A N -0.354 122.520 122.820 0.091 0.000 2.223 136 A HA 0.042 4.361 4.320 -0.000 0.000 0.222 136 A C 0.304 177.805 177.584 -0.138 0.000 1.317 136 A CA -0.131 51.875 52.037 -0.053 0.000 0.985 136 A CB -1.213 17.704 19.000 -0.138 0.000 0.858 136 A HN 0.366 nan 8.150 nan 0.000 0.496 137 Y N 0.266 120.558 120.300 -0.013 0.000 2.495 137 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 137 Y C -0.112 175.769 175.900 -0.030 0.000 1.186 137 Y CA -1.452 56.651 58.100 0.005 0.000 1.266 137 Y CB -0.204 38.306 38.460 0.084 0.000 1.101 137 Y HN 0.322 nan 8.280 nan 0.000 0.517 138 D N 2.345 122.784 120.400 0.064 0.000 2.325 138 D HA 0.125 4.764 4.640 -0.000 0.000 0.251 138 D C -0.128 176.141 176.300 -0.052 0.000 1.196 138 D CA 0.253 54.262 54.000 0.015 0.000 0.866 138 D CB 0.888 41.695 40.800 0.011 0.000 1.101 138 D HN 0.027 nan 8.370 nan 0.000 0.476 139 E N 0.843 121.001 120.200 -0.070 0.000 7.319 139 E HA -0.108 4.242 4.350 -0.000 0.000 0.251 139 E C -1.216 175.253 176.600 -0.218 0.000 0.944 139 E CA 0.190 56.523 56.400 -0.111 0.000 1.530 139 E CB -1.020 28.632 29.700 -0.081 0.000 0.918 139 E HN 0.633 nan 8.360 nan 0.000 0.271 140 A N 4.807 127.438 122.820 -0.314 0.000 3.464 140 A HA 0.279 4.599 4.320 -0.000 0.000 0.243 140 A C 0.153 177.519 177.584 -0.364 0.000 1.100 140 A CA -0.537 51.108 52.037 -0.653 0.000 0.957 140 A CB 0.536 18.500 19.000 -1.726 0.000 1.340 140 A HN 0.240 nan 8.150 nan 0.000 0.645 141 Q N 0.000 119.710 119.800 -0.151 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 141 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481