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 3q58_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXSLLARL EQSVHENGGL IVSCQPVPGS PXDKPEIVAA XAQAAASAGA DATA SEQUENCE VAVRIEGIEN LRTVRPHLSV PIIGIIKRDL TGSPVRITPY LQDVDALAQA DATA SEQUENCE GADIIAFDAS FRSRPVDIDS LLTRIRLHGL LAXADCSTVN EGISCHQKGI DATA SEQUENCE EFIGTTLSGY TGPITPVEPD LAXVTQLSHA GCRVIAEGRY NTPALAANAI DATA SEQUENCE EHGAWAVTVG SAITRIEHIC QWFSHAVKR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.610 174.600 0.016 0.000 1.055 -2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 -1 N N 1.030 119.743 118.700 0.022 0.000 2.223 -1 N HA 0.136 4.883 4.740 0.012 0.000 0.185 -1 N C 1.096 176.629 175.510 0.038 0.000 1.016 -1 N CA 1.479 54.547 53.050 0.030 0.000 0.863 -1 N CB -0.961 37.545 38.487 0.032 0.000 0.983 -1 N HN 0.935 nan 8.380 nan 0.000 0.429 3 L N 1.370 122.631 121.223 0.064 0.000 2.056 3 L HA 0.238 4.586 4.340 0.012 0.000 0.207 3 L C 2.345 179.292 176.870 0.128 0.000 1.078 3 L CA 1.750 56.645 54.840 0.091 0.000 0.749 3 L CB -0.280 41.838 42.059 0.097 0.000 0.901 3 L HN 0.484 nan 8.230 nan 0.000 0.433 4 L N 0.186 121.478 121.223 0.114 0.000 2.042 4 L HA -0.169 4.179 4.340 0.012 0.000 0.210 4 L C 2.567 179.509 176.870 0.119 0.000 1.076 4 L CA 2.118 57.034 54.840 0.126 0.000 0.749 4 L CB -0.855 41.203 42.059 -0.000 0.000 0.893 4 L HN 0.269 nan 8.230 nan 0.000 0.432 5 A N -0.506 122.358 122.820 0.074 0.000 1.902 5 A HA -0.255 4.072 4.320 0.012 0.000 0.217 5 A C 2.439 180.085 177.584 0.102 0.000 1.181 5 A CA 1.840 53.919 52.037 0.070 0.000 0.623 5 A CB -0.631 18.393 19.000 0.040 0.000 0.818 5 A HN 0.464 nan 8.150 nan 0.000 0.443 6 R N -0.720 119.841 120.500 0.101 0.000 2.115 6 R HA -0.011 4.337 4.340 0.012 0.000 0.230 6 R C 1.774 178.158 176.300 0.139 0.000 1.111 6 R CA 1.299 57.460 56.100 0.102 0.000 0.976 6 R CB -0.815 29.533 30.300 0.081 0.000 0.870 6 R HN 0.418 nan 8.270 nan 0.000 0.445 7 L N 0.749 122.089 121.223 0.195 0.000 2.109 7 L HA 0.035 4.382 4.340 0.012 0.000 0.207 7 L C 1.660 178.758 176.870 0.381 0.000 1.086 7 L CA 1.765 56.768 54.840 0.271 0.000 0.760 7 L CB -0.435 41.844 42.059 0.367 0.000 0.910 7 L HN 0.248 nan 8.230 nan 0.000 0.437 8 E N -0.973 119.472 120.200 0.408 0.000 2.077 8 E HA -0.298 4.059 4.350 0.012 0.000 0.193 8 E C 2.019 178.796 176.600 0.295 0.000 0.989 8 E CA 1.307 57.985 56.400 0.464 0.000 0.800 8 E CB -0.108 29.767 29.700 0.292 0.000 0.746 8 E HN 0.610 nan 8.360 nan 0.000 0.452 9 Q N 0.517 120.433 119.800 0.194 0.000 2.084 9 Q HA -0.180 4.167 4.340 0.012 0.000 0.202 9 Q C 2.272 178.362 176.000 0.151 0.000 0.978 9 Q CA 1.678 57.573 55.803 0.153 0.000 0.844 9 Q CB -0.098 28.702 28.738 0.103 0.000 0.898 9 Q HN 0.078 nan 8.270 nan 0.000 0.426 10 S N -0.827 114.944 115.700 0.119 0.000 2.383 10 S HA -0.097 4.380 4.470 0.012 0.000 0.227 10 S C 1.901 176.507 174.600 0.009 0.000 1.026 10 S CA 1.148 59.384 58.200 0.060 0.000 0.981 10 S CB -0.165 63.063 63.200 0.047 0.000 0.818 10 S HN 0.356 nan 8.310 nan 0.000 0.472 11 V N 1.942 121.852 119.914 -0.007 0.000 2.343 11 V HA -0.151 3.976 4.120 0.012 0.000 0.247 11 V C 2.460 178.517 176.094 -0.061 0.000 1.051 11 V CA 2.108 64.315 62.300 -0.156 0.000 1.036 11 V CB -0.872 30.693 31.823 -0.430 0.000 0.654 11 V HN 0.675 nan 8.190 nan 0.000 0.451 12 H N 0.087 119.145 119.070 -0.020 0.000 2.387 12 H HA -0.131 4.432 4.556 0.012 0.000 0.299 12 H C 2.240 177.560 175.328 -0.013 0.000 1.090 12 H CA 1.733 57.782 56.048 0.001 0.000 1.332 12 H CB 0.374 30.164 29.762 0.047 0.000 1.386 12 H HN 0.438 nan 8.280 nan 0.000 0.516 13 E N 0.177 120.377 120.200 -0.001 0.000 2.122 13 E HA -0.045 4.313 4.350 0.012 0.000 0.190 13 E C 1.268 177.820 176.600 -0.080 0.000 0.977 13 E CA 0.642 57.013 56.400 -0.048 0.000 0.820 13 E CB -0.071 29.651 29.700 0.037 0.000 0.770 13 E HN 0.679 nan 8.360 nan 0.000 0.462 14 N N -0.416 118.242 118.700 -0.071 0.000 2.227 14 N HA 0.231 4.978 4.740 0.012 0.000 0.196 14 N C 0.169 175.619 175.510 -0.100 0.000 1.142 14 N CA 0.384 53.390 53.050 -0.073 0.000 0.887 14 N CB 1.524 39.978 38.487 -0.054 0.000 1.022 14 N HN 0.076 nan 8.380 nan 0.000 0.500 15 G N 0.101 108.822 108.800 -0.131 0.000 2.712 15 G HA2 -0.035 3.932 3.960 0.012 0.000 0.686 15 G HA3 -0.035 3.932 3.960 0.012 0.000 0.686 15 G C -0.043 174.733 174.900 -0.207 0.000 1.181 15 G CA -0.639 44.368 45.100 -0.155 0.000 0.762 15 G HN 0.212 nan 8.290 nan 0.000 0.641 16 G N -0.089 108.549 108.800 -0.269 0.000 3.343 16 G HA2 0.584 4.552 3.960 0.012 0.000 0.264 16 G HA3 0.584 4.552 3.960 0.012 0.000 0.264 16 G C 0.064 174.796 174.900 -0.279 0.000 0.884 16 G CA 0.159 45.029 45.100 -0.385 0.000 1.916 16 G HN 1.367 nan 8.290 nan 0.000 0.618 17 L N 2.125 123.224 121.223 -0.208 0.000 2.287 17 L HA 0.673 5.021 4.340 0.012 0.000 0.287 17 L C -0.574 176.214 176.870 -0.136 0.000 1.022 17 L CA -0.919 53.834 54.840 -0.147 0.000 0.814 17 L CB 1.146 43.147 42.059 -0.097 0.000 1.217 17 L HN 0.189 nan 8.230 nan 0.000 0.420 18 I N 5.427 125.926 120.570 -0.120 0.000 2.474 18 I HA 0.471 4.648 4.170 0.012 0.000 0.294 18 I C -0.871 175.213 176.117 -0.055 0.000 1.005 18 I CA -0.933 60.311 61.300 -0.094 0.000 1.113 18 I CB 2.125 40.061 38.000 -0.107 0.000 1.289 18 I HN 0.243 nan 8.210 nan 0.000 0.436 19 V N 4.495 124.384 119.914 -0.041 0.000 2.448 19 V HA 0.261 4.388 4.120 0.012 0.000 0.295 19 V C 0.099 176.183 176.094 -0.018 0.000 1.025 19 V CA -0.549 61.739 62.300 -0.020 0.000 0.859 19 V CB 1.748 33.561 31.823 -0.015 0.000 0.988 19 V HN 0.766 nan 8.190 nan 0.000 0.431 20 S N 4.081 119.776 115.700 -0.008 0.000 2.411 20 S HA 0.180 4.657 4.470 0.012 0.000 0.294 20 S C 0.120 174.710 174.600 -0.016 0.000 1.115 20 S CA -0.561 57.631 58.200 -0.013 0.000 1.071 20 S CB -0.091 63.104 63.200 -0.007 0.000 0.967 20 S HN 0.840 nan 8.310 nan 0.000 0.488 21 C N 6.344 125.632 119.300 -0.020 0.000 2.700 21 C HA 0.379 4.846 4.460 0.012 0.000 0.529 21 C C 0.442 175.413 174.990 -0.032 0.000 1.093 21 C CA -0.674 58.330 59.018 -0.024 0.000 1.320 21 C CB -1.999 25.730 27.740 -0.019 0.000 1.478 21 C HN 0.764 nan 8.230 nan 0.000 0.598 22 Q N 2.706 122.481 119.800 -0.042 0.000 2.523 22 Q HA 0.259 4.607 4.340 0.012 0.000 0.251 22 Q C -2.324 173.626 176.000 -0.082 0.000 1.033 22 Q CA -1.370 54.400 55.803 -0.054 0.000 0.746 22 Q CB 1.989 30.696 28.738 -0.052 0.000 1.189 22 Q HN 0.442 nan 8.270 nan 0.000 0.508 23 P HA -0.001 nan 4.420 nan 0.000 0.273 23 P C 0.045 177.269 177.300 -0.127 0.000 1.250 23 P CA -0.328 62.706 63.100 -0.110 0.000 0.793 23 P CB 0.817 32.468 31.700 -0.080 0.000 1.011 24 V N 2.911 122.725 119.914 -0.167 0.000 2.617 24 V HA 0.013 4.140 4.120 0.012 0.000 0.304 24 V C -1.654 174.394 176.094 -0.077 0.000 1.040 24 V CA -0.685 61.529 62.300 -0.143 0.000 1.149 24 V CB -0.545 31.192 31.823 -0.144 0.000 0.914 24 V HN 0.605 nan 8.190 nan 0.000 0.487 25 P HA 0.202 nan 4.420 nan 0.000 0.271 25 P C 0.903 178.188 177.300 -0.025 0.000 1.216 25 P CA 1.019 64.098 63.100 -0.034 0.000 0.771 25 P CB 0.868 32.554 31.700 -0.023 0.000 0.864 26 G N 1.470 110.257 108.800 -0.022 0.000 2.179 26 G HA2 -0.269 3.698 3.960 0.012 0.000 0.260 26 G HA3 -0.269 3.698 3.960 0.012 0.000 0.260 26 G C 0.493 175.381 174.900 -0.020 0.000 0.977 26 G CA 0.374 45.464 45.100 -0.016 0.000 0.641 26 G HN 0.828 nan 8.290 nan 0.000 0.533 27 S N 1.161 116.843 115.700 -0.030 0.000 2.584 27 S HA 0.543 5.020 4.470 0.012 0.000 0.270 27 S C -0.861 173.720 174.600 -0.030 0.000 1.346 27 S CA -0.100 58.079 58.200 -0.034 0.000 1.018 27 S CB 0.772 63.940 63.200 -0.053 0.000 0.899 27 S HN 0.210 nan 8.310 nan 0.000 0.542 31 K N 1.607 121.996 120.400 -0.019 0.000 2.422 31 K HA 0.482 4.809 4.320 0.012 0.000 0.251 31 K C -2.014 174.580 176.600 -0.009 0.000 0.933 31 K CA -2.011 54.268 56.287 -0.013 0.000 0.798 31 K CB 2.468 34.961 32.500 -0.012 0.000 1.238 31 K HN -0.179 nan 8.250 nan 0.000 0.428 32 P HA -0.165 nan 4.420 nan 0.000 0.216 32 P C 0.220 177.525 177.300 0.008 0.000 1.150 32 P CA 1.288 64.389 63.100 0.002 0.000 0.837 32 P CB 0.351 32.055 31.700 0.006 0.000 0.786 33 E N -0.833 119.372 120.200 0.008 0.000 2.150 33 E HA -0.107 4.251 4.350 0.012 0.000 0.193 33 E C 1.948 178.548 176.600 -0.000 0.000 0.985 33 E CA 0.876 57.281 56.400 0.009 0.000 0.814 33 E CB -0.774 28.927 29.700 0.003 0.000 0.752 33 E HN 0.288 nan 8.360 nan 0.000 0.466 34 I N -0.144 120.422 120.570 -0.007 0.000 2.333 34 I HA -0.189 3.989 4.170 0.012 0.000 0.246 34 I C 1.990 178.100 176.117 -0.013 0.000 1.106 34 I CA 0.467 61.759 61.300 -0.014 0.000 1.411 34 I CB -0.161 37.827 38.000 -0.020 0.000 1.082 34 I HN -0.006 nan 8.210 nan 0.000 0.420 35 V N 1.442 121.349 119.914 -0.011 0.000 2.287 35 V HA -0.342 3.785 4.120 0.012 0.000 0.248 35 V C 2.812 178.906 176.094 -0.000 0.000 1.053 35 V CA 2.151 64.445 62.300 -0.010 0.000 1.027 35 V CB -1.106 30.710 31.823 -0.010 0.000 0.646 35 V HN 0.503 nan 8.190 nan 0.000 0.447 36 A N -0.030 122.797 122.820 0.012 0.000 1.883 36 A HA 0.022 4.349 4.320 0.012 0.000 0.217 36 A C 1.731 179.326 177.584 0.018 0.000 1.186 36 A CA 1.488 53.542 52.037 0.030 0.000 0.624 36 A CB -0.751 18.285 19.000 0.060 0.000 0.822 36 A HN 0.659 nan 8.150 nan 0.000 0.444 40 Q N 0.444 120.250 119.800 0.009 0.000 2.084 40 Q HA -0.031 4.316 4.340 0.012 0.000 0.202 40 Q C 2.346 178.346 176.000 -0.000 0.000 0.978 40 Q CA 1.791 57.600 55.803 0.009 0.000 0.844 40 Q CB -0.247 28.498 28.738 0.010 0.000 0.898 40 Q HN 0.757 nan 8.270 nan 0.000 0.426 41 A N 1.266 124.083 122.820 -0.005 0.000 1.877 41 A HA -0.160 4.167 4.320 0.012 0.000 0.216 41 A C 2.337 179.917 177.584 -0.007 0.000 1.186 41 A CA 1.714 53.746 52.037 -0.008 0.000 0.620 41 A CB -0.954 18.040 19.000 -0.011 0.000 0.822 41 A HN 0.406 nan 8.150 nan 0.000 0.443 42 A N -0.203 122.612 122.820 -0.008 0.000 1.908 42 A HA 0.124 4.451 4.320 0.012 0.000 0.218 42 A C 2.474 180.051 177.584 -0.012 0.000 1.181 42 A CA 2.220 54.251 52.037 -0.010 0.000 0.627 42 A CB -1.009 17.985 19.000 -0.011 0.000 0.818 42 A HN 1.146 nan 8.150 nan 0.000 0.445 43 A N 0.032 122.846 122.820 -0.009 0.000 2.067 43 A HA -0.010 4.318 4.320 0.012 0.000 0.219 43 A C 2.365 179.944 177.584 -0.008 0.000 1.158 43 A CA 1.970 54.002 52.037 -0.009 0.000 0.661 43 A CB -0.740 18.259 19.000 -0.002 0.000 0.801 43 A HN 1.019 nan 8.150 nan 0.000 0.452 44 S N -1.204 114.492 115.700 -0.006 0.000 2.522 44 S HA 0.388 4.865 4.470 0.012 0.000 0.227 44 S C 1.124 175.718 174.600 -0.009 0.000 0.986 44 S CA 0.796 58.993 58.200 -0.006 0.000 0.929 44 S CB -0.036 63.160 63.200 -0.006 0.000 0.769 44 S HN 0.994 nan 8.310 nan 0.000 0.529 45 A N -0.519 122.294 122.820 -0.011 0.000 2.616 45 A HA 0.722 5.050 4.320 0.012 0.000 0.294 45 A C 1.146 178.720 177.584 -0.017 0.000 1.091 45 A CA 0.056 52.086 52.037 -0.012 0.000 0.971 45 A CB -0.289 18.706 19.000 -0.009 0.000 1.222 45 A HN 1.308 nan 8.150 nan 0.000 0.521 46 G N -1.377 107.409 108.800 -0.023 0.000 2.296 46 G HA2 0.213 4.180 3.960 0.012 0.000 0.188 46 G HA3 0.213 4.180 3.960 0.012 0.000 0.188 46 G C 0.498 175.371 174.900 -0.045 0.000 1.000 46 G CA -0.091 44.989 45.100 -0.034 0.000 0.672 46 G HN 1.621 nan 8.290 nan 0.000 0.483 47 A N 1.090 123.887 122.820 -0.038 0.000 2.451 47 A HA 0.618 4.945 4.320 0.012 0.000 0.266 47 A C 1.728 179.282 177.584 -0.050 0.000 1.119 47 A CA 0.674 52.683 52.037 -0.048 0.000 0.786 47 A CB 0.676 19.655 19.000 -0.035 0.000 1.061 47 A HN 1.597 nan 8.150 nan 0.000 0.503 48 V N -0.012 119.858 119.914 -0.074 0.000 3.306 48 V HA 0.514 4.641 4.120 0.012 0.000 0.264 48 V C 0.710 176.775 176.094 -0.048 0.000 1.149 48 V CA 1.100 63.361 62.300 -0.064 0.000 1.143 48 V CB -1.491 30.272 31.823 -0.101 0.000 0.767 48 V HN 1.745 nan 8.190 nan 0.000 0.476 49 A N -0.284 122.501 122.820 -0.057 0.000 2.566 49 A HA 0.776 5.103 4.320 0.012 0.000 0.290 49 A C -0.893 176.662 177.584 -0.048 0.000 1.071 49 A CA 0.022 52.031 52.037 -0.046 0.000 0.658 49 A CB 1.497 20.461 19.000 -0.061 0.000 1.285 49 A HN 1.419 nan 8.150 nan 0.000 0.427 50 V N -1.604 118.287 119.914 -0.038 0.000 3.001 50 V HA 0.916 5.043 4.120 0.012 0.000 0.314 50 V C -0.319 175.755 176.094 -0.034 0.000 1.099 50 V CA -0.919 61.361 62.300 -0.033 0.000 0.989 50 V CB 1.762 33.573 31.823 -0.020 0.000 1.040 50 V HN 1.239 nan 8.190 nan 0.000 0.434 51 R N 2.778 123.260 120.500 -0.030 0.000 2.393 51 R HA 0.733 5.080 4.340 0.012 0.000 0.310 51 R C -1.547 174.741 176.300 -0.020 0.000 0.968 51 R CA -0.686 55.398 56.100 -0.027 0.000 0.867 51 R CB 1.407 31.691 30.300 -0.028 0.000 1.124 51 R HN 0.791 nan 8.270 nan 0.000 0.450 52 I N 3.188 123.750 120.570 -0.015 0.000 2.498 52 I HA 0.295 4.472 4.170 0.012 0.000 0.290 52 I C -0.308 175.803 176.117 -0.010 0.000 1.032 52 I CA -0.713 60.579 61.300 -0.012 0.000 1.073 52 I CB 1.778 39.772 38.000 -0.009 0.000 1.251 52 I HN 0.694 nan 8.210 nan 0.000 0.426 53 E N 4.208 124.401 120.200 -0.012 0.000 2.175 53 E HA 0.606 4.963 4.350 0.012 0.000 0.278 53 E C -0.193 176.404 176.600 -0.006 0.000 0.969 53 E CA -0.136 56.258 56.400 -0.009 0.000 0.796 53 E CB 1.883 31.574 29.700 -0.015 0.000 1.104 53 E HN 0.845 nan 8.360 nan 0.000 0.395 54 G N 4.988 113.788 108.800 0.000 0.000 2.784 54 G HA2 -0.155 3.812 3.960 0.012 0.000 0.686 54 G HA3 -0.155 3.812 3.960 0.012 0.000 0.686 54 G C 0.559 175.459 174.900 0.001 0.000 1.156 54 G CA -0.356 44.745 45.100 0.002 0.000 0.757 54 G HN 0.394 nan 8.290 nan 0.000 0.642 55 I N 1.043 121.614 120.570 0.003 0.000 2.202 55 I HA -0.081 4.096 4.170 0.012 0.000 0.242 55 I C 2.502 178.617 176.117 -0.003 0.000 1.091 55 I CA 2.207 63.506 61.300 -0.001 0.000 1.368 55 I CB -0.946 37.054 38.000 0.001 0.000 1.058 55 I HN 0.898 nan 8.210 nan 0.000 0.410 56 E N 1.183 121.383 120.200 -0.001 0.000 2.077 56 E HA -0.227 4.130 4.350 0.012 0.000 0.193 56 E C 1.943 178.543 176.600 -0.000 0.000 0.989 56 E CA 1.493 57.893 56.400 -0.000 0.000 0.800 56 E CB -0.005 29.696 29.700 0.001 0.000 0.746 56 E HN 0.559 nan 8.360 nan 0.000 0.452 57 N N 0.198 118.897 118.700 -0.001 0.000 2.043 57 N HA -0.193 4.554 4.740 0.012 0.000 0.193 57 N C 1.896 177.405 175.510 -0.001 0.000 1.037 57 N CA 1.043 54.092 53.050 -0.001 0.000 0.851 57 N CB -0.148 38.337 38.487 -0.004 0.000 1.027 57 N HN 0.096 nan 8.380 nan 0.000 0.422 58 L N 1.853 123.073 121.223 -0.005 0.000 2.046 58 L HA -0.096 4.251 4.340 0.012 0.000 0.208 58 L C 1.957 178.818 176.870 -0.015 0.000 1.077 58 L CA 1.560 56.395 54.840 -0.009 0.000 0.747 58 L CB -0.397 41.656 42.059 -0.010 0.000 0.896 58 L HN 0.066 nan 8.230 nan 0.000 0.432 59 R N -1.341 119.150 120.500 -0.015 0.000 2.120 59 R HA -0.102 4.245 4.340 0.012 0.000 0.234 59 R C 1.967 178.250 176.300 -0.028 0.000 1.123 59 R CA 1.711 57.797 56.100 -0.023 0.000 0.975 59 R CB -0.650 29.640 30.300 -0.017 0.000 0.866 59 R HN 0.438 nan 8.270 nan 0.000 0.446 60 T N 0.470 115.019 114.554 -0.007 0.000 2.851 60 T HA -0.038 4.319 4.350 0.012 0.000 0.262 60 T C 2.017 176.735 174.700 0.030 0.000 1.043 60 T CA 0.887 62.997 62.100 0.016 0.000 1.140 60 T CB -0.032 68.855 68.868 0.031 0.000 0.872 60 T HN -0.023 nan 8.240 nan 0.000 0.446 61 V N 1.691 121.614 119.914 0.016 0.000 2.307 61 V HA -0.125 4.002 4.120 0.012 0.000 0.245 61 V C 2.657 178.743 176.094 -0.014 0.000 1.045 61 V CA 1.607 63.922 62.300 0.025 0.000 1.024 61 V CB -0.550 31.280 31.823 0.012 0.000 0.651 61 V HN 0.256 nan 8.190 nan 0.000 0.449 62 R N 1.302 121.773 120.500 -0.049 0.000 2.113 62 R HA -0.163 4.184 4.340 0.012 0.000 0.244 62 R C -0.235 175.997 176.300 -0.114 0.000 1.142 62 R CA 2.343 58.405 56.100 -0.063 0.000 0.953 62 R CB -1.810 28.457 30.300 -0.056 0.000 0.860 62 R HN 0.418 nan 8.270 nan 0.000 0.438 63 P HA -0.061 nan 4.420 nan 0.000 0.226 63 P C -0.069 177.022 177.300 -0.349 0.000 1.153 63 P CA 1.210 64.100 63.100 -0.351 0.000 0.777 63 P CB 0.117 31.484 31.700 -0.555 0.000 0.794 64 H N -1.969 117.101 119.070 -0.000 0.000 2.528 64 H HA 0.379 4.942 4.556 0.012 0.000 0.282 64 H C -0.075 175.252 175.328 -0.002 0.000 1.097 64 H CA -0.444 55.603 56.048 -0.001 0.000 1.121 64 H CB 0.357 30.117 29.762 -0.003 0.000 1.590 64 H HN 0.104 nan 8.280 nan 0.000 0.553 65 L N 1.394 122.655 121.223 0.063 0.000 2.409 65 L HA 0.263 4.610 4.340 0.012 0.000 0.272 65 L C 1.001 177.885 176.870 0.023 0.000 0.980 65 L CA -0.271 54.594 54.840 0.042 0.000 0.826 65 L CB 1.915 43.992 42.059 0.029 0.000 1.268 65 L HN -0.024 nan 8.230 nan 0.000 0.407 66 S N 2.635 118.349 115.700 0.024 0.000 2.517 66 S HA 0.144 4.622 4.470 0.012 0.000 0.214 66 S C 0.546 175.156 174.600 0.018 0.000 0.991 66 S CA 0.367 58.579 58.200 0.020 0.000 0.906 66 S CB -0.232 62.980 63.200 0.021 0.000 0.789 66 S HN 0.519 nan 8.310 nan 0.000 0.513 67 V N -0.776 119.147 119.914 0.014 0.000 3.036 67 V HA 0.616 4.744 4.120 0.012 0.000 0.308 67 V C -2.938 173.164 176.094 0.013 0.000 1.070 67 V CA -2.578 59.730 62.300 0.013 0.000 1.056 67 V CB -0.194 31.631 31.823 0.003 0.000 1.084 67 V HN -0.013 nan 8.190 nan 0.000 0.471 68 P HA 0.395 nan 4.420 nan 0.000 0.269 68 P C -0.695 176.605 177.300 -0.000 0.000 1.209 68 P CA 0.169 63.280 63.100 0.018 0.000 0.776 68 P CB 0.315 32.034 31.700 0.033 0.000 0.876 69 I N 3.160 123.732 120.570 0.002 0.000 2.378 69 I HA 0.322 4.499 4.170 0.012 0.000 0.291 69 I C 0.136 176.249 176.117 -0.007 0.000 0.992 69 I CA -0.705 60.591 61.300 -0.007 0.000 1.154 69 I CB 1.181 39.179 38.000 -0.003 0.000 1.315 69 I HN 0.129 nan 8.210 nan 0.000 0.448 70 I N 5.735 126.291 120.570 -0.023 0.000 2.322 70 I HA 0.297 4.474 4.170 0.012 0.000 0.292 70 I C 0.824 176.939 176.117 -0.002 0.000 1.060 70 I CA 0.038 61.327 61.300 -0.018 0.000 1.309 70 I CB 0.875 38.844 38.000 -0.051 0.000 1.415 70 I HN 0.606 nan 8.210 nan 0.000 0.492 71 G N 7.515 116.324 108.800 0.015 0.000 2.371 71 G HA2 0.761 4.729 3.960 0.012 0.000 0.326 71 G HA3 0.761 4.729 3.960 0.012 0.000 0.326 71 G C -0.612 174.305 174.900 0.028 0.000 1.127 71 G CA -0.481 44.628 45.100 0.014 0.000 0.885 71 G HN 0.679 nan 8.290 nan 0.000 0.477 72 I N -1.139 119.443 120.570 0.020 0.000 3.074 72 I HA 0.675 4.852 4.170 0.012 0.000 0.310 72 I C -1.315 174.815 176.117 0.022 0.000 1.153 72 I CA -1.461 59.857 61.300 0.030 0.000 0.993 72 I CB 2.537 40.548 38.000 0.019 0.000 1.237 72 I HN 0.139 nan 8.210 nan 0.000 0.443 73 I N 2.375 122.962 120.570 0.028 0.000 2.465 73 I HA 0.450 4.627 4.170 0.012 0.000 0.291 73 I C -0.475 175.652 176.117 0.017 0.000 1.014 73 I CA -0.625 60.690 61.300 0.024 0.000 1.093 73 I CB 1.877 39.900 38.000 0.038 0.000 1.267 73 I HN 0.669 nan 8.210 nan 0.000 0.431 74 K N 6.298 126.703 120.400 0.009 0.000 2.265 74 K HA 0.598 4.925 4.320 0.012 0.000 0.267 74 K C -0.467 176.137 176.600 0.008 0.000 0.994 74 K CA -0.608 55.679 56.287 0.000 0.000 0.860 74 K CB 2.013 34.508 32.500 -0.010 0.000 1.099 74 K HN 0.491 nan 8.250 nan 0.000 0.448 75 R N 1.221 121.722 120.500 0.002 0.000 2.892 75 R HA 0.375 4.722 4.340 0.012 0.000 0.265 75 R C -0.920 175.384 176.300 0.006 0.000 1.025 75 R CA -0.964 55.145 56.100 0.015 0.000 0.982 75 R CB 1.552 31.868 30.300 0.026 0.000 1.185 75 R HN 0.525 nan 8.270 nan 0.000 0.484 76 D N 2.291 122.703 120.400 0.021 0.000 2.425 76 D HA 0.309 4.956 4.640 0.012 0.000 0.240 76 D C -0.514 175.805 176.300 0.031 0.000 1.080 76 D CA -0.277 53.734 54.000 0.018 0.000 0.836 76 D CB 1.892 42.703 40.800 0.019 0.000 1.125 76 D HN 0.154 nan 8.370 nan 0.000 0.525 77 L N 0.861 122.097 121.223 0.022 0.000 2.334 77 L HA 0.311 4.658 4.340 0.012 0.000 0.272 77 L C 1.747 178.638 176.870 0.036 0.000 1.020 77 L CA -0.670 54.193 54.840 0.038 0.000 0.812 77 L CB 1.732 43.800 42.059 0.015 0.000 1.264 77 L HN 0.272 nan 8.230 nan 0.000 0.439 78 T N 0.818 115.400 114.554 0.046 0.000 2.737 78 T HA -0.088 4.270 4.350 0.012 0.000 0.265 78 T C 1.470 176.191 174.700 0.034 0.000 1.038 78 T CA 1.658 63.781 62.100 0.038 0.000 1.144 78 T CB -0.078 68.814 68.868 0.040 0.000 0.866 78 T HN 0.904 nan 8.240 nan 0.000 0.434 79 G N 0.111 108.934 108.800 0.039 0.000 2.887 79 G HA2 0.270 4.237 3.960 0.012 0.000 0.211 79 G HA3 0.270 4.237 3.960 0.012 0.000 0.211 79 G C 0.446 175.364 174.900 0.030 0.000 1.152 79 G CA 0.021 45.142 45.100 0.034 0.000 0.769 79 G HN 0.497 nan 8.290 nan 0.000 0.541 80 S N 0.128 115.843 115.700 0.025 0.000 2.526 80 S HA 0.588 5.065 4.470 0.012 0.000 0.293 80 S C -1.928 172.680 174.600 0.012 0.000 1.092 80 S CA -1.383 56.828 58.200 0.017 0.000 0.980 80 S CB 2.510 65.713 63.200 0.005 0.000 1.048 80 S HN -0.057 nan 8.310 nan 0.000 0.483 81 P HA 0.113 nan 4.420 nan 0.000 0.245 81 P C 0.088 177.394 177.300 0.010 0.000 1.206 81 P CA 0.118 63.229 63.100 0.018 0.000 0.781 81 P CB -0.058 31.658 31.700 0.028 0.000 0.994 82 V N 1.841 121.755 119.914 0.000 0.000 2.585 82 V HA 0.043 4.171 4.120 0.012 0.000 0.296 82 V C 1.784 177.859 176.094 -0.032 0.000 1.035 82 V CA 0.542 62.836 62.300 -0.011 0.000 1.084 82 V CB 0.523 32.336 31.823 -0.016 0.000 0.953 82 V HN 0.101 nan 8.190 nan 0.000 0.483 83 R N 3.242 123.728 120.500 -0.024 0.000 2.310 83 R HA 0.381 4.728 4.340 0.012 0.000 0.199 83 R C 0.113 176.398 176.300 -0.026 0.000 0.891 83 R CA -0.086 55.997 56.100 -0.029 0.000 1.060 83 R CB 0.481 30.770 30.300 -0.018 0.000 1.188 83 R HN 0.518 nan 8.270 nan 0.000 0.607 84 I N 3.119 123.683 120.570 -0.010 0.000 2.308 84 I HA 0.051 4.228 4.170 0.012 0.000 0.293 84 I C -0.239 175.905 176.117 0.045 0.000 1.078 84 I CA 0.169 61.475 61.300 0.010 0.000 1.292 84 I CB 1.017 39.020 38.000 0.005 0.000 1.423 84 I HN 0.225 nan 8.210 nan 0.000 0.493 85 T N 6.264 120.841 114.554 0.039 0.000 3.704 85 T HA -0.085 4.272 4.350 0.012 0.000 0.388 85 T C -1.732 172.984 174.700 0.027 0.000 0.763 85 T CA 0.023 62.160 62.100 0.062 0.000 2.005 85 T CB -1.043 67.903 68.868 0.131 0.000 1.752 85 T HN 0.556 nan 8.240 nan 0.000 0.747 86 P HA 0.104 nan 4.420 nan 0.000 0.235 86 P C 0.067 177.206 177.300 -0.267 0.000 1.177 86 P CA 0.689 63.649 63.100 -0.233 0.000 0.785 86 P CB 0.284 31.714 31.700 -0.450 0.000 0.885 87 Y N -0.922 119.393 120.300 0.024 0.000 2.487 87 Y HA 0.287 4.845 4.550 0.014 0.000 0.337 87 Y C 1.934 177.834 175.900 -0.001 0.000 1.076 87 Y CA -1.037 57.069 58.100 0.010 0.000 1.115 87 Y CB 0.775 39.243 38.460 0.013 0.000 1.235 87 Y HN -0.354 nan 8.280 nan 0.000 0.468 88 L N 0.219 121.557 121.223 0.192 0.000 2.083 88 L HA -0.242 4.105 4.340 0.012 0.000 0.209 88 L C 1.706 178.631 176.870 0.093 0.000 1.083 88 L CA 1.395 56.293 54.840 0.096 0.000 0.752 88 L CB -0.294 41.805 42.059 0.067 0.000 0.899 88 L HN 0.703 nan 8.230 nan 0.000 0.433 89 Q N -0.150 119.708 119.800 0.096 0.000 2.170 89 Q HA -0.185 4.163 4.340 0.012 0.000 0.203 89 Q C 1.841 177.883 176.000 0.071 0.000 0.976 89 Q CA 1.363 57.203 55.803 0.062 0.000 0.858 89 Q CB -0.175 28.573 28.738 0.018 0.000 0.907 89 Q HN 0.423 nan 8.270 nan 0.000 0.433 90 D N -0.726 119.741 120.400 0.112 0.000 2.117 90 D HA -0.103 4.544 4.640 0.012 0.000 0.198 90 D C 1.847 178.169 176.300 0.037 0.000 0.982 90 D CA 0.904 54.954 54.000 0.083 0.000 0.828 90 D CB -0.085 40.779 40.800 0.107 0.000 0.967 90 D HN 0.084 nan 8.370 nan 0.000 0.464 91 V N 1.842 121.777 119.914 0.035 0.000 2.295 91 V HA -0.225 3.902 4.120 0.012 0.000 0.246 91 V C 1.938 177.974 176.094 -0.095 0.000 1.049 91 V CA 1.757 64.052 62.300 -0.007 0.000 1.024 91 V CB -0.427 31.408 31.823 0.020 0.000 0.648 91 V HN 0.065 nan 8.190 nan 0.000 0.447 92 D N 0.541 120.922 120.400 -0.032 0.000 2.104 92 D HA -0.152 4.495 4.640 0.012 0.000 0.194 92 D C 2.230 178.459 176.300 -0.118 0.000 0.994 92 D CA 1.797 55.754 54.000 -0.071 0.000 0.830 92 D CB -0.404 40.448 40.800 0.086 0.000 0.959 92 D HN 0.451 nan 8.370 nan 0.000 0.452 93 A N 0.560 123.353 122.820 -0.046 0.000 1.902 93 A HA -0.102 4.225 4.320 0.012 0.000 0.217 93 A C 2.425 179.976 177.584 -0.055 0.000 1.181 93 A CA 0.860 52.876 52.037 -0.034 0.000 0.623 93 A CB -0.742 18.256 19.000 -0.004 0.000 0.818 93 A HN 0.193 nan 8.150 nan 0.000 0.443 94 L N -0.860 120.326 121.223 -0.062 0.000 2.056 94 L HA -0.171 4.177 4.340 0.012 0.000 0.207 94 L C 3.103 179.917 176.870 -0.092 0.000 1.078 94 L CA 0.994 55.802 54.840 -0.054 0.000 0.749 94 L CB -0.492 41.550 42.059 -0.028 0.000 0.901 94 L HN 0.437 nan 8.230 nan 0.000 0.433 95 A N -0.404 122.301 122.820 -0.192 0.000 1.902 95 A HA -0.258 4.069 4.320 0.012 0.000 0.217 95 A C 2.192 179.691 177.584 -0.143 0.000 1.181 95 A CA 1.595 53.483 52.037 -0.248 0.000 0.623 95 A CB -0.473 18.113 19.000 -0.690 0.000 0.818 95 A HN 0.470 nan 8.150 nan 0.000 0.443 96 Q N -0.848 118.877 119.800 -0.125 0.000 2.224 96 Q HA 0.023 4.370 4.340 0.012 0.000 0.203 96 Q C 2.070 178.050 176.000 -0.033 0.000 0.970 96 Q CA 1.170 56.944 55.803 -0.049 0.000 0.865 96 Q CB -0.278 28.444 28.738 -0.026 0.000 0.922 96 Q HN 0.679 nan 8.270 nan 0.000 0.445 97 A N -0.391 122.406 122.820 -0.039 0.000 2.218 97 A HA 0.332 4.659 4.320 0.012 0.000 0.209 97 A C 1.418 178.986 177.584 -0.027 0.000 1.168 97 A CA 0.827 52.847 52.037 -0.028 0.000 0.804 97 A CB 0.096 19.082 19.000 -0.024 0.000 0.834 97 A HN 0.422 nan 8.150 nan 0.000 0.482 98 G N -2.140 106.644 108.800 -0.028 0.000 2.159 98 G HA2 0.209 4.176 3.960 0.012 0.000 0.170 98 G HA3 0.209 4.176 3.960 0.012 0.000 0.170 98 G C 0.352 175.245 174.900 -0.011 0.000 1.007 98 G CA 0.008 45.097 45.100 -0.018 0.000 0.672 98 G HN 1.433 nan 8.290 nan 0.000 0.507 99 A N 0.213 123.024 122.820 -0.014 0.000 2.531 99 A HA 0.497 4.824 4.320 0.012 0.000 0.236 99 A C 1.156 178.749 177.584 0.016 0.000 1.062 99 A CA 1.066 53.103 52.037 -0.000 0.000 0.760 99 A CB 0.287 19.287 19.000 -0.000 0.000 0.995 99 A HN 0.254 nan 8.150 nan 0.000 0.501 100 D N 0.836 121.254 120.400 0.030 0.000 2.324 100 D HA 0.163 4.810 4.640 0.012 0.000 0.212 100 D C 0.091 176.443 176.300 0.086 0.000 0.984 100 D CA 1.142 55.174 54.000 0.054 0.000 0.885 100 D CB 0.294 41.126 40.800 0.055 0.000 0.996 100 D HN 0.547 nan 8.370 nan 0.000 0.505 101 I N 1.230 121.849 120.570 0.081 0.000 2.582 101 I HA 0.303 4.480 4.170 0.012 0.000 0.292 101 I C -0.655 175.525 176.117 0.104 0.000 1.066 101 I CA -0.640 60.735 61.300 0.126 0.000 1.053 101 I CB 3.047 41.109 38.000 0.104 0.000 1.241 101 I HN -0.318 nan 8.210 nan 0.000 0.421 102 I N 4.999 125.658 120.570 0.149 0.000 2.362 102 I HA 0.566 4.743 4.170 0.012 0.000 0.289 102 I C 0.155 176.412 176.117 0.234 0.000 0.994 102 I CA -0.412 60.981 61.300 0.154 0.000 1.158 102 I CB 1.721 39.802 38.000 0.134 0.000 1.315 102 I HN 0.619 nan 8.210 nan 0.000 0.451 103 A N 7.208 130.128 122.820 0.166 0.000 2.312 103 A HA 0.912 5.239 4.320 0.012 0.000 0.328 103 A C -0.843 176.857 177.584 0.193 0.000 1.158 103 A CA -0.288 51.815 52.037 0.110 0.000 0.821 103 A CB 0.730 19.735 19.000 0.008 0.000 1.170 103 A HN 0.654 nan 8.150 nan 0.000 0.490 104 F N -0.345 119.623 119.950 0.029 0.000 2.654 104 F HA 0.502 5.035 4.527 0.011 0.000 0.308 104 F C -0.638 175.168 175.800 0.011 0.000 1.108 104 F CA -1.319 56.690 58.000 0.015 0.000 0.957 104 F CB 1.114 40.127 39.000 0.020 0.000 1.309 104 F HN 0.480 nan 8.300 nan 0.000 0.446 105 D N 1.808 122.267 120.400 0.099 0.000 2.434 105 D HA 0.256 4.903 4.640 0.012 0.000 0.252 105 D C 0.166 176.519 176.300 0.089 0.000 1.185 105 D CA 0.530 54.544 54.000 0.024 0.000 0.886 105 D CB 1.577 42.407 40.800 0.050 0.000 1.148 105 D HN 0.879 nan 8.370 nan 0.000 0.483 106 A N 3.404 126.180 122.820 -0.073 0.000 2.701 106 A HA 0.234 4.561 4.320 0.012 0.000 0.297 106 A C 0.650 178.191 177.584 -0.072 0.000 1.197 106 A CA -0.412 51.625 52.037 0.000 0.000 0.963 106 A CB -0.218 18.704 19.000 -0.129 0.000 1.175 106 A HN 0.497 nan 8.150 nan 0.000 0.531 107 S N -0.804 114.864 115.700 -0.054 0.000 2.617 107 S HA 0.573 5.051 4.470 0.012 0.000 0.269 107 S C -0.326 174.286 174.600 0.020 0.000 1.292 107 S CA -0.277 57.851 58.200 -0.121 0.000 1.010 107 S CB 0.196 63.370 63.200 -0.043 0.000 0.944 107 S HN 0.196 nan 8.310 nan 0.000 0.536 108 F N 1.911 121.885 119.950 0.040 0.000 2.640 108 F HA 0.427 4.955 4.527 0.002 0.000 0.354 108 F C 1.154 176.973 175.800 0.031 0.000 1.213 108 F CA -0.670 57.352 58.000 0.037 0.000 1.314 108 F CB -1.069 37.950 39.000 0.031 0.000 1.679 108 F HN 0.427 nan 8.300 nan 0.000 0.622 109 R N -0.688 119.929 120.500 0.195 0.000 2.867 109 R HA 0.489 4.836 4.340 0.012 0.000 0.268 109 R C -0.104 176.252 176.300 0.093 0.000 1.014 109 R CA -1.127 55.044 56.100 0.119 0.000 0.946 109 R CB 1.679 32.028 30.300 0.081 0.000 1.208 109 R HN 0.058 nan 8.270 nan 0.000 0.477 110 S N 1.919 117.659 115.700 0.067 0.000 2.546 110 S HA 0.068 4.545 4.470 0.012 0.000 0.290 110 S C -0.045 174.582 174.600 0.044 0.000 1.290 110 S CA 0.213 58.445 58.200 0.052 0.000 1.069 110 S CB 0.038 63.263 63.200 0.041 0.000 0.846 110 S HN 0.537 nan 8.310 nan 0.000 0.495 111 R N 2.457 122.982 120.500 0.042 0.000 2.664 111 R HA 0.420 4.767 4.340 0.012 0.000 0.266 111 R C -2.845 173.473 176.300 0.031 0.000 1.046 111 R CA -1.532 54.583 56.100 0.024 0.000 0.885 111 R CB 0.273 30.595 30.300 0.036 0.000 1.254 111 R HN 0.307 nan 8.270 nan 0.000 0.465 112 P HA 0.056 nan 4.420 nan 0.000 0.224 112 P C -0.035 177.326 177.300 0.101 0.000 1.157 112 P CA 0.447 63.599 63.100 0.088 0.000 0.799 112 P CB 0.463 32.257 31.700 0.158 0.000 0.809 113 V N 2.968 122.919 119.914 0.061 0.000 2.638 113 V HA 0.164 4.291 4.120 0.012 0.000 0.306 113 V C 0.022 176.138 176.094 0.037 0.000 1.052 113 V CA -1.174 61.163 62.300 0.061 0.000 0.885 113 V CB 2.192 34.058 31.823 0.071 0.000 0.999 113 V HN 0.163 nan 8.190 nan 0.000 0.424 114 D N 4.066 124.487 120.400 0.035 0.000 2.357 114 D HA 0.148 4.795 4.640 0.012 0.000 0.242 114 D C 1.178 177.494 176.300 0.026 0.000 1.153 114 D CA -0.380 53.645 54.000 0.043 0.000 0.918 114 D CB 1.957 42.779 40.800 0.038 0.000 1.181 114 D HN 0.376 nan 8.370 nan 0.000 0.435 115 I N 0.470 121.083 120.570 0.072 0.000 2.208 115 I HA -0.286 3.891 4.170 0.012 0.000 0.245 115 I C 1.826 177.931 176.117 -0.019 0.000 1.097 115 I CA 1.271 62.616 61.300 0.075 0.000 1.363 115 I CB -0.256 37.883 38.000 0.232 0.000 1.051 115 I HN 0.365 nan 8.210 nan 0.000 0.413 116 D N 0.440 120.851 120.400 0.018 0.000 2.149 116 D HA -0.137 4.510 4.640 0.012 0.000 0.198 116 D C 2.390 178.665 176.300 -0.043 0.000 0.990 116 D CA 1.309 55.308 54.000 -0.003 0.000 0.839 116 D CB -0.122 40.687 40.800 0.015 0.000 0.948 116 D HN 0.220 nan 8.370 nan 0.000 0.460 117 S N 0.202 115.876 115.700 -0.043 0.000 2.368 117 S HA -0.028 4.450 4.470 0.012 0.000 0.224 117 S C 2.214 176.757 174.600 -0.095 0.000 1.029 117 S CA 0.347 58.519 58.200 -0.048 0.000 0.988 117 S CB -0.100 63.089 63.200 -0.020 0.000 0.838 117 S HN 0.234 nan 8.310 nan 0.000 0.462 118 L N 0.784 121.903 121.223 -0.174 0.000 2.017 118 L HA -0.124 4.224 4.340 0.012 0.000 0.208 118 L C 2.421 179.079 176.870 -0.353 0.000 1.073 118 L CA 0.904 55.556 54.840 -0.312 0.000 0.745 118 L CB -0.541 41.180 42.059 -0.563 0.000 0.894 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 L N -0.519 120.489 121.223 -0.359 0.000 2.046 119 L HA -0.192 4.155 4.340 0.012 0.000 0.208 119 L C 2.463 179.284 176.870 -0.083 0.000 1.077 119 L CA 2.089 56.810 54.840 -0.199 0.000 0.747 119 L CB -0.806 41.209 42.059 -0.074 0.000 0.896 119 L HN 0.155 nan 8.230 nan 0.000 0.432 120 T N -0.678 113.835 114.554 -0.068 0.000 2.720 120 T HA -0.239 4.118 4.350 0.012 0.000 0.268 120 T C 2.006 176.689 174.700 -0.027 0.000 1.037 120 T CA 1.660 63.737 62.100 -0.037 0.000 1.144 120 T CB -0.281 68.567 68.868 -0.033 0.000 0.864 120 T HN 0.223 nan 8.240 nan 0.000 0.444 121 R N 1.147 121.631 120.500 -0.027 0.000 2.092 121 R HA 0.105 4.452 4.340 0.012 0.000 0.231 121 R C 2.155 178.519 176.300 0.107 0.000 1.119 121 R CA 1.249 57.363 56.100 0.024 0.000 0.970 121 R CB -0.924 29.393 30.300 0.029 0.000 0.864 121 R HN 0.460 nan 8.270 nan 0.000 0.440 122 I N 0.391 120.992 120.570 0.053 0.000 2.179 122 I HA -0.269 3.908 4.170 0.012 0.000 0.242 122 I C 2.113 178.291 176.117 0.102 0.000 1.088 122 I CA 1.142 62.499 61.300 0.095 0.000 1.357 122 I CB -0.276 37.756 38.000 0.054 0.000 1.051 122 I HN 0.096 nan 8.210 nan 0.000 0.409 123 R N 0.402 120.930 120.500 0.046 0.000 2.120 123 R HA -0.135 4.212 4.340 0.012 0.000 0.234 123 R C 2.166 178.472 176.300 0.010 0.000 1.123 123 R CA 1.061 57.177 56.100 0.027 0.000 0.975 123 R CB -1.138 29.164 30.300 0.003 0.000 0.866 123 R HN 0.292 nan 8.270 nan 0.000 0.446 124 L N 0.939 122.150 121.223 -0.020 0.000 2.079 124 L HA -0.156 4.192 4.340 0.012 0.000 0.210 124 L C 1.808 178.583 176.870 -0.158 0.000 1.081 124 L CA 1.874 56.649 54.840 -0.107 0.000 0.752 124 L CB -0.573 41.383 42.059 -0.171 0.000 0.896 124 L HN 0.225 nan 8.230 nan 0.000 0.433 125 H N -0.649 118.423 119.070 0.003 0.000 2.539 125 H HA 0.243 4.806 4.556 0.012 0.000 0.267 125 H C 1.404 176.740 175.328 0.014 0.000 0.982 125 H CA 0.646 56.700 56.048 0.009 0.000 1.146 125 H CB -0.011 29.759 29.762 0.014 0.000 1.382 125 H HN 0.453 nan 8.280 nan 0.000 0.577 126 G N 1.294 110.150 108.800 0.094 0.000 2.198 126 G HA2 -0.268 3.699 3.960 0.012 0.000 0.260 126 G HA3 -0.268 3.699 3.960 0.012 0.000 0.260 126 G C 0.118 175.065 174.900 0.079 0.000 1.025 126 G CA 0.280 45.419 45.100 0.065 0.000 0.769 126 G HN 0.259 nan 8.290 nan 0.000 0.507 127 L N -0.871 120.413 121.223 0.102 0.000 2.358 127 L HA 0.678 5.026 4.340 0.012 0.000 0.268 127 L C 1.177 178.108 176.870 0.101 0.000 1.032 127 L CA -1.312 53.588 54.840 0.100 0.000 0.805 127 L CB 1.159 43.279 42.059 0.102 0.000 1.253 127 L HN 0.007 nan 8.230 nan 0.000 0.452 128 L N 0.897 122.197 121.223 0.129 0.000 2.418 128 L HA 0.564 4.911 4.340 0.012 0.000 0.265 128 L C 0.286 177.282 176.870 0.211 0.000 1.143 128 L CA -0.128 54.805 54.840 0.155 0.000 0.809 128 L CB 1.166 43.382 42.059 0.262 0.000 1.124 128 L HN 0.725 nan 8.230 nan 0.000 0.456 132 D N 1.976 122.147 120.400 -0.382 0.000 2.374 132 D HA 0.408 5.055 4.640 0.012 0.000 0.240 132 D C -0.017 176.191 176.300 -0.153 0.000 1.229 132 D CA 0.512 54.400 54.000 -0.187 0.000 0.895 132 D CB 0.624 41.340 40.800 -0.141 0.000 1.046 132 D HN 0.519 nan 8.370 nan 0.000 0.498 133 C N 0.917 120.153 119.300 -0.106 0.000 2.401 133 C HA 0.478 4.945 4.460 0.012 0.000 0.356 133 C C 1.644 176.594 174.990 -0.066 0.000 1.192 133 C CA -0.519 58.432 59.018 -0.112 0.000 2.028 133 C CB 1.591 29.262 27.740 -0.115 0.000 2.344 133 C HN 0.691 nan 8.230 nan 0.000 0.525 134 S N -0.757 114.886 115.700 -0.095 0.000 2.549 134 S HA 0.190 4.668 4.470 0.012 0.000 0.225 134 S C 0.284 174.844 174.600 -0.067 0.000 1.039 134 S CA 0.258 58.425 58.200 -0.055 0.000 0.942 134 S CB -0.044 63.130 63.200 -0.043 0.000 0.881 134 S HN 0.965 nan 8.310 nan 0.000 0.503 135 T N -1.791 112.702 114.554 -0.102 0.000 2.883 135 T HA 0.635 4.992 4.350 0.012 0.000 0.296 135 T C 0.944 175.607 174.700 -0.061 0.000 1.117 135 T CA -0.369 61.688 62.100 -0.073 0.000 1.006 135 T CB 1.363 70.189 68.868 -0.070 0.000 1.191 135 T HN -0.146 nan 8.240 nan 0.000 0.508 136 V N 1.733 121.635 119.914 -0.021 0.000 2.255 136 V HA -0.205 3.923 4.120 0.012 0.000 0.247 136 V C 2.672 178.772 176.094 0.011 0.000 1.051 136 V CA 2.170 64.470 62.300 -0.000 0.000 1.018 136 V CB -1.012 30.822 31.823 0.018 0.000 0.641 136 V HN 0.846 nan 8.190 nan 0.000 0.445 137 N N 0.089 118.811 118.700 0.038 0.000 2.149 137 N HA -0.195 4.552 4.740 0.012 0.000 0.188 137 N C 1.831 177.394 175.510 0.087 0.000 1.019 137 N CA 1.615 54.732 53.050 0.112 0.000 0.857 137 N CB -0.310 38.303 38.487 0.211 0.000 0.997 137 N HN 0.628 nan 8.380 nan 0.000 0.426 138 E N -0.167 119.932 120.200 -0.168 0.000 2.077 138 E HA -0.080 4.277 4.350 0.012 0.000 0.193 138 E C 2.071 178.596 176.600 -0.125 0.000 0.989 138 E CA 1.074 57.219 56.400 -0.425 0.000 0.800 138 E CB -0.283 29.015 29.700 -0.671 0.000 0.746 138 E HN 0.410 nan 8.360 nan 0.000 0.452 139 G N 1.612 110.369 108.800 -0.072 0.000 2.421 139 G HA2 -0.226 3.741 3.960 0.012 0.000 0.216 139 G HA3 -0.226 3.741 3.960 0.012 0.000 0.216 139 G C 1.535 176.466 174.900 0.051 0.000 1.171 139 G CA 0.507 45.598 45.100 -0.014 0.000 0.775 139 G HN 0.068 nan 8.290 nan 0.000 0.543 140 I N 1.327 121.938 120.570 0.067 0.000 2.163 140 I HA -0.156 4.021 4.170 0.012 0.000 0.243 140 I C 2.934 179.146 176.117 0.158 0.000 1.085 140 I CA 1.626 62.998 61.300 0.119 0.000 1.347 140 I CB -1.199 36.863 38.000 0.103 0.000 1.044 140 I HN 0.252 nan 8.210 nan 0.000 0.408 141 S N -0.137 115.661 115.700 0.164 0.000 2.370 141 S HA -0.203 4.274 4.470 0.012 0.000 0.226 141 S C 2.317 177.009 174.600 0.154 0.000 1.033 141 S CA 1.747 60.061 58.200 0.189 0.000 1.011 141 S CB -0.259 63.140 63.200 0.332 0.000 0.852 141 S HN 0.511 nan 8.310 nan 0.000 0.457 142 C N 0.457 119.839 119.300 0.137 0.000 2.457 142 C HA 0.065 4.532 4.460 0.012 0.000 0.278 142 C C 2.481 177.540 174.990 0.115 0.000 1.309 142 C CA 0.960 60.053 59.018 0.124 0.000 1.735 142 C CB -1.655 26.138 27.740 0.088 0.000 1.992 142 C HN 0.819 nan 8.230 nan 0.000 0.493 143 H N 1.105 120.189 119.070 0.023 0.000 2.353 143 H HA -0.141 4.421 4.556 0.011 0.000 0.300 143 H C 2.169 177.499 175.328 0.004 0.000 1.090 143 H CA 1.885 57.933 56.048 -0.000 0.000 1.327 143 H CB -0.278 29.483 29.762 -0.003 0.000 1.383 143 H HN 0.519 nan 8.280 nan 0.000 0.508 144 Q N 0.039 119.822 119.800 -0.029 0.000 2.226 144 Q HA -0.125 4.222 4.340 0.012 0.000 0.204 144 Q C 1.763 177.714 176.000 -0.082 0.000 0.975 144 Q CA 1.460 57.213 55.803 -0.083 0.000 0.866 144 Q CB 0.076 28.823 28.738 0.014 0.000 0.915 144 Q HN 0.515 nan 8.270 nan 0.000 0.440 145 K N -0.811 119.571 120.400 -0.031 0.000 2.486 145 K HA 0.049 4.376 4.320 0.012 0.000 0.194 145 K C 0.920 177.492 176.600 -0.047 0.000 1.033 145 K CA 0.554 56.833 56.287 -0.014 0.000 1.004 145 K CB 0.397 32.923 32.500 0.044 0.000 0.798 145 K HN 0.326 nan 8.250 nan 0.000 0.495 146 G N 1.810 110.545 108.800 -0.108 0.000 2.132 146 G HA2 -0.250 3.718 3.960 0.012 0.000 0.234 146 G HA3 -0.250 3.718 3.960 0.012 0.000 0.234 146 G C 0.103 174.950 174.900 -0.088 0.000 0.989 146 G CA -0.413 44.611 45.100 -0.127 0.000 0.676 146 G HN 0.218 nan 8.290 nan 0.000 0.522 147 I N 0.764 121.313 120.570 -0.034 0.000 2.618 147 I HA 0.138 4.316 4.170 0.012 0.000 0.284 147 I C 1.656 177.712 176.117 -0.102 0.000 1.146 147 I CA -0.126 61.170 61.300 -0.008 0.000 1.425 147 I CB 0.832 38.882 38.000 0.084 0.000 1.383 147 I HN 0.135 nan 8.210 nan 0.000 0.562 148 E N 4.611 124.667 120.200 -0.239 0.000 2.106 148 E HA -0.040 4.317 4.350 0.012 0.000 0.192 148 E C -0.708 175.430 176.600 -0.769 0.000 0.984 148 E CA 1.354 57.394 56.400 -0.601 0.000 0.806 148 E CB 0.039 29.191 29.700 -0.913 0.000 0.750 148 E HN 0.377 nan 8.360 nan 0.000 0.458 149 F N 0.119 120.039 119.950 -0.049 0.000 2.507 149 F HA 0.363 4.896 4.527 0.011 0.000 0.328 149 F C -0.423 175.359 175.800 -0.030 0.000 1.136 149 F CA -1.094 56.875 58.000 -0.051 0.000 0.930 149 F CB 1.281 40.276 39.000 -0.008 0.000 1.166 149 F HN -0.229 nan 8.300 nan 0.000 0.436 150 I N 3.024 123.679 120.570 0.141 0.000 2.328 150 I HA 0.414 4.591 4.170 0.012 0.000 0.287 150 I C 0.517 176.672 176.117 0.064 0.000 1.012 150 I CA -0.476 60.862 61.300 0.062 0.000 1.195 150 I CB 0.912 38.929 38.000 0.029 0.000 1.350 150 I HN 0.658 nan 8.210 nan 0.000 0.464 151 G N 3.328 112.143 108.800 0.025 0.000 2.389 151 G HA2 0.451 4.418 3.960 0.012 0.000 0.317 151 G HA3 0.451 4.418 3.960 0.012 0.000 0.317 151 G C 0.595 175.508 174.900 0.021 0.000 1.137 151 G CA -0.288 44.830 45.100 0.029 0.000 0.870 151 G HN 0.637 nan 8.290 nan 0.000 0.496 152 T N -1.710 112.879 114.554 0.058 0.000 3.163 152 T HA 0.069 4.427 4.350 0.012 0.000 0.252 152 T C 1.915 176.671 174.700 0.094 0.000 1.056 152 T CA 0.557 62.698 62.100 0.069 0.000 0.947 152 T CB -0.056 68.876 68.868 0.106 0.000 1.016 152 T HN 0.317 nan 8.240 nan 0.000 0.554 153 T N 2.873 117.472 114.554 0.075 0.000 2.680 153 T HA -0.110 4.247 4.350 0.012 0.000 0.268 153 T C 1.419 176.208 174.700 0.147 0.000 1.033 153 T CA 1.481 63.631 62.100 0.083 0.000 1.152 153 T CB -0.380 68.496 68.868 0.013 0.000 0.859 153 T HN 0.435 nan 8.240 nan 0.000 0.452 154 L N 0.597 121.896 121.223 0.126 0.000 2.607 154 L HA 0.241 4.588 4.340 0.012 0.000 0.228 154 L C 1.187 178.187 176.870 0.217 0.000 1.123 154 L CA -0.278 54.685 54.840 0.206 0.000 0.890 154 L CB 0.060 42.164 42.059 0.075 0.000 1.103 154 L HN 0.088 nan 8.230 nan 0.000 0.468 155 S N 0.482 116.252 115.700 0.116 0.000 2.498 155 S HA 0.323 4.800 4.470 0.012 0.000 0.281 155 S C 1.191 175.663 174.600 -0.212 0.000 1.265 155 S CA 0.763 58.949 58.200 -0.022 0.000 1.071 155 S CB 0.282 63.469 63.200 -0.022 0.000 0.894 155 S HN 0.628 nan 8.310 nan 0.000 0.491 156 G N 4.285 112.902 108.800 -0.305 0.000 2.179 156 G HA2 -0.227 3.740 3.960 0.012 0.000 0.220 156 G HA3 -0.227 3.740 3.960 0.012 0.000 0.220 156 G C 0.131 174.573 174.900 -0.764 0.000 0.990 156 G CA 0.346 45.106 45.100 -0.567 0.000 0.646 156 G HN 0.752 nan 8.290 nan 0.000 0.517 157 Y N 0.517 120.805 120.300 -0.020 0.000 2.641 157 Y HA 0.377 4.935 4.550 0.013 0.000 0.248 157 Y C 2.146 178.040 175.900 -0.010 0.000 1.170 157 Y CA 0.717 58.810 58.100 -0.013 0.000 1.201 157 Y CB 0.627 39.082 38.460 -0.008 0.000 1.232 157 Y HN 0.434 nan 8.280 nan 0.000 0.537 158 T N -4.109 110.476 114.554 0.052 0.000 2.986 158 T HA 0.430 4.787 4.350 0.012 0.000 0.264 158 T C 1.018 175.725 174.700 0.012 0.000 0.964 158 T CA 0.364 62.488 62.100 0.040 0.000 0.895 158 T CB 0.079 68.965 68.868 0.029 0.000 1.163 158 T HN 0.142 nan 8.240 nan 0.000 0.517 159 G N 1.984 110.773 108.800 -0.018 0.000 2.736 159 G HA2 0.571 4.538 3.960 0.012 0.000 0.229 159 G HA3 0.571 4.538 3.960 0.012 0.000 0.229 159 G C -1.268 173.619 174.900 -0.023 0.000 1.380 159 G CA -0.793 44.293 45.100 -0.024 0.000 1.040 159 G HN 0.176 nan 8.290 nan 0.000 0.568 160 P HA 0.143 nan 4.420 nan 0.000 0.217 160 P C 0.114 177.396 177.300 -0.031 0.000 1.154 160 P CA 0.760 63.847 63.100 -0.021 0.000 0.841 160 P CB -0.041 31.647 31.700 -0.021 0.000 0.790 161 I N -5.083 115.455 120.570 -0.054 0.000 2.994 161 I HA 0.476 4.653 4.170 0.012 0.000 0.306 161 I C -0.874 175.171 176.117 -0.120 0.000 1.195 161 I CA -1.197 60.063 61.300 -0.066 0.000 1.001 161 I CB 1.258 39.224 38.000 -0.056 0.000 1.244 161 I HN -0.439 nan 8.210 nan 0.000 0.437 162 T N 4.156 118.629 114.554 -0.135 0.000 2.743 162 T HA 0.537 4.895 4.350 0.012 0.000 0.293 162 T C -2.256 172.338 174.700 -0.177 0.000 0.945 162 T CA -0.670 61.291 62.100 -0.232 0.000 1.030 162 T CB 0.341 69.079 68.868 -0.217 0.000 0.912 162 T HN 0.499 nan 8.240 nan 0.000 0.483 163 P HA 0.176 nan 4.420 nan 0.000 0.271 163 P C 0.876 178.083 177.300 -0.156 0.000 1.233 163 P CA -0.504 62.504 63.100 -0.155 0.000 0.789 163 P CB 0.578 32.184 31.700 -0.157 0.000 0.951 164 V N -0.711 119.119 119.914 -0.140 0.000 2.346 164 V HA -0.075 4.052 4.120 0.012 0.000 0.244 164 V C 1.032 177.018 176.094 -0.180 0.000 1.037 164 V CA 1.579 63.788 62.300 -0.152 0.000 1.029 164 V CB -0.688 31.048 31.823 -0.146 0.000 0.663 164 V HN 0.530 nan 8.190 nan 0.000 0.454 165 E N 1.247 121.343 120.200 -0.174 0.000 2.373 165 E HA 0.254 4.611 4.350 0.012 0.000 0.263 165 E C -2.279 174.176 176.600 -0.241 0.000 1.073 165 E CA -2.212 54.069 56.400 -0.198 0.000 0.894 165 E CB 0.076 29.682 29.700 -0.157 0.000 1.008 165 E HN 0.250 nan 8.360 nan 0.000 0.420 166 P HA 0.015 nan 4.420 nan 0.000 0.274 166 P C -0.186 176.970 177.300 -0.240 0.000 1.246 166 P CA -0.264 62.567 63.100 -0.449 0.000 0.795 166 P CB 0.564 31.623 31.700 -1.068 0.000 1.006 167 D N 1.366 121.678 120.400 -0.146 0.000 2.508 167 D HA 0.093 4.741 4.640 0.012 0.000 0.224 167 D C 1.089 177.386 176.300 -0.004 0.000 1.171 167 D CA 0.001 53.962 54.000 -0.066 0.000 1.006 167 D CB -0.574 40.201 40.800 -0.041 0.000 1.073 167 D HN 0.210 nan 8.370 nan 0.000 0.513 168 L N 1.588 122.778 121.223 -0.055 0.000 2.240 168 L HA 0.090 4.437 4.340 0.012 0.000 0.211 168 L C 1.589 178.413 176.870 -0.077 0.000 1.106 168 L CA 0.147 54.929 54.840 -0.095 0.000 0.793 168 L CB -0.266 41.609 42.059 -0.308 0.000 0.927 168 L HN 0.285 nan 8.230 nan 0.000 0.446 172 T N 0.546 115.202 114.554 0.169 0.000 2.652 172 T HA -0.262 4.095 4.350 0.012 0.000 0.267 172 T C 1.692 176.555 174.700 0.273 0.000 1.039 172 T CA 2.514 64.777 62.100 0.273 0.000 1.153 172 T CB -0.199 68.802 68.868 0.223 0.000 0.863 172 T HN 0.555 nan 8.240 nan 0.000 0.428 173 Q N 0.264 120.147 119.800 0.140 0.000 2.079 173 Q HA 0.091 4.438 4.340 0.012 0.000 0.200 173 Q C 2.458 178.510 176.000 0.087 0.000 0.974 173 Q CA 0.947 56.812 55.803 0.102 0.000 0.840 173 Q CB -0.305 28.466 28.738 0.055 0.000 0.898 173 Q HN 0.451 nan 8.270 nan 0.000 0.430 174 L N 0.556 121.812 121.223 0.055 0.000 2.056 174 L HA -0.162 4.185 4.340 0.012 0.000 0.207 174 L C 2.698 179.543 176.870 -0.042 0.000 1.078 174 L CA 1.340 56.177 54.840 -0.004 0.000 0.749 174 L CB -0.605 41.447 42.059 -0.012 0.000 0.901 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 S N -1.150 114.544 115.700 -0.010 0.000 2.382 175 S HA -0.234 4.243 4.470 0.012 0.000 0.228 175 S C 1.674 176.157 174.600 -0.196 0.000 1.027 175 S CA 1.209 59.344 58.200 -0.109 0.000 0.991 175 S CB -0.687 62.442 63.200 -0.118 0.000 0.823 175 S HN 0.493 nan 8.310 nan 0.000 0.469 176 H N 1.100 120.163 119.070 -0.011 0.000 2.547 176 H HA 0.519 5.082 4.556 0.011 0.000 0.266 176 H C 1.808 177.123 175.328 -0.022 0.000 0.988 176 H CA 0.637 56.680 56.048 -0.008 0.000 1.147 176 H CB -0.072 29.695 29.762 0.007 0.000 1.365 176 H HN 0.601 nan 8.280 nan 0.000 0.589 177 A N -0.312 122.519 122.820 0.018 0.000 2.345 177 A HA 0.451 4.778 4.320 0.012 0.000 0.225 177 A C 1.842 179.357 177.584 -0.115 0.000 1.243 177 A CA 0.567 52.590 52.037 -0.023 0.000 0.875 177 A CB -0.223 18.762 19.000 -0.025 0.000 0.929 177 A HN 0.456 nan 8.150 nan 0.000 0.502 178 G N -1.702 107.006 108.800 -0.154 0.000 2.176 178 G HA2 -0.242 3.725 3.960 0.012 0.000 0.232 178 G HA3 -0.242 3.725 3.960 0.012 0.000 0.232 178 G C 0.249 174.922 174.900 -0.378 0.000 0.986 178 G CA -0.078 44.914 45.100 -0.180 0.000 0.643 178 G HN 0.596 nan 8.290 nan 0.000 0.522 179 C N 0.916 119.910 119.300 -0.509 0.000 2.644 179 C HA 0.539 5.006 4.460 0.012 0.000 0.417 179 C C 1.358 176.238 174.990 -0.183 0.000 1.304 179 C CA -0.452 58.294 59.018 -0.453 0.000 2.035 179 C CB 0.615 28.166 27.740 -0.315 0.000 2.673 179 C HN 0.551 nan 8.230 nan 0.000 0.602 180 R N 2.240 122.658 120.500 -0.135 0.000 2.325 180 R HA 0.375 4.723 4.340 0.012 0.000 0.323 180 R C -0.974 175.344 176.300 0.030 0.000 1.177 180 R CA -0.110 55.912 56.100 -0.131 0.000 1.018 180 R CB 0.037 30.118 30.300 -0.365 0.000 1.070 180 R HN 0.680 nan 8.270 nan 0.000 0.495 181 V N 6.997 126.977 119.914 0.111 0.000 2.465 181 V HA 0.251 4.379 4.120 0.012 0.000 0.279 181 V C 0.544 176.778 176.094 0.233 0.000 1.045 181 V CA -0.461 61.920 62.300 0.135 0.000 0.938 181 V CB 1.508 33.377 31.823 0.076 0.000 0.986 181 V HN 0.668 nan 8.190 nan 0.000 0.467 182 I N 4.523 125.211 120.570 0.198 0.000 2.306 182 I HA 0.462 4.639 4.170 0.012 0.000 0.288 182 I C 0.693 176.844 176.117 0.057 0.000 1.036 182 I CA -0.338 61.052 61.300 0.150 0.000 1.221 182 I CB 1.333 39.422 38.000 0.148 0.000 1.385 182 I HN 0.691 nan 8.210 nan 0.000 0.472 183 A N 6.298 129.099 122.820 -0.032 0.000 2.451 183 A HA 0.396 4.723 4.320 0.012 0.000 0.266 183 A C -0.042 177.528 177.584 -0.024 0.000 1.119 183 A CA 0.088 52.074 52.037 -0.086 0.000 0.786 183 A CB 0.272 19.011 19.000 -0.436 0.000 1.061 183 A HN 0.796 nan 8.150 nan 0.000 0.503 184 E N 1.809 122.145 120.200 0.227 0.000 2.304 184 E HA 0.526 4.883 4.350 0.012 0.000 0.277 184 E C -0.535 176.248 176.600 0.305 0.000 0.898 184 E CA -0.041 56.509 56.400 0.251 0.000 0.764 184 E CB 1.622 31.389 29.700 0.111 0.000 1.216 184 E HN 1.825 nan 8.360 nan 0.000 0.419 185 G N 3.930 112.904 108.800 0.291 0.000 3.306 185 G HA2 -0.044 3.923 3.960 0.012 0.000 0.672 185 G HA3 -0.044 3.923 3.960 0.012 0.000 0.672 185 G C -0.034 174.858 174.900 -0.012 0.000 1.212 185 G CA -0.226 44.990 45.100 0.194 0.000 1.150 185 G HN 0.755 nan 8.290 nan 0.000 0.509 186 R N -0.644 119.862 120.500 0.009 0.000 3.951 186 R HA -0.224 4.124 4.340 0.012 0.000 0.352 186 R C -0.133 175.988 176.300 -0.298 0.000 1.178 186 R CA 1.454 57.474 56.100 -0.134 0.000 0.949 186 R CB -1.953 28.235 30.300 -0.186 0.000 1.452 186 R HN 0.674 nan 8.270 nan 0.000 0.540 187 Y N 1.032 121.342 120.300 0.017 0.000 2.724 187 Y HA 0.164 4.721 4.550 0.012 0.000 0.354 187 Y C 1.194 177.096 175.900 0.004 0.000 1.270 187 Y CA -0.367 57.731 58.100 -0.003 0.000 1.902 187 Y CB -0.021 38.441 38.460 0.005 0.000 1.981 187 Y HN 0.079 nan 8.280 nan 0.000 0.428 188 N N 0.574 119.283 118.700 0.014 0.000 2.235 188 N HA 0.023 4.770 4.740 0.012 0.000 0.209 188 N C 0.092 175.582 175.510 -0.033 0.000 1.122 188 N CA 0.217 53.270 53.050 0.005 0.000 0.845 188 N CB 0.656 39.049 38.487 -0.156 0.000 1.004 188 N HN 0.442 nan 8.380 nan 0.000 0.499 189 T N -3.565 110.982 114.554 -0.012 0.000 2.906 189 T HA 0.434 4.792 4.350 0.012 0.000 0.295 189 T C -2.321 172.406 174.700 0.044 0.000 1.061 189 T CA -1.745 60.357 62.100 0.004 0.000 1.000 189 T CB 2.853 71.693 68.868 -0.046 0.000 1.103 189 T HN -0.338 nan 8.240 nan 0.000 0.486 190 P HA -0.013 nan 4.420 nan 0.000 0.216 190 P C 1.713 179.033 177.300 0.034 0.000 1.150 190 P CA 1.493 64.616 63.100 0.038 0.000 0.837 190 P CB -0.205 31.513 31.700 0.031 0.000 0.786 191 A N -0.634 122.203 122.820 0.028 0.000 1.908 191 A HA -0.182 4.145 4.320 0.012 0.000 0.218 191 A C 2.217 179.833 177.584 0.054 0.000 1.181 191 A CA 1.477 53.531 52.037 0.029 0.000 0.627 191 A CB -1.621 17.387 19.000 0.013 0.000 0.818 191 A HN 0.122 nan 8.150 nan 0.000 0.445 192 L N -0.937 120.327 121.223 0.070 0.000 2.056 192 L HA -0.185 4.163 4.340 0.012 0.000 0.207 192 L C 3.126 180.142 176.870 0.244 0.000 1.078 192 L CA 1.024 55.950 54.840 0.144 0.000 0.749 192 L CB -0.546 41.578 42.059 0.109 0.000 0.901 192 L HN 0.446 nan 8.230 nan 0.000 0.433 193 A N 0.046 122.967 122.820 0.169 0.000 1.908 193 A HA -0.207 4.120 4.320 0.012 0.000 0.218 193 A C 2.520 180.091 177.584 -0.023 0.000 1.181 193 A CA 1.804 53.853 52.037 0.021 0.000 0.627 193 A CB -0.726 18.275 19.000 0.002 0.000 0.818 193 A HN 0.415 nan 8.150 nan 0.000 0.445 194 A N -0.020 122.810 122.820 0.017 0.000 1.933 194 A HA -0.220 4.108 4.320 0.012 0.000 0.218 194 A C 2.024 179.637 177.584 0.049 0.000 1.175 194 A CA 1.915 53.960 52.037 0.013 0.000 0.628 194 A CB -0.664 18.346 19.000 0.018 0.000 0.814 194 A HN 0.530 nan 8.150 nan 0.000 0.444 195 N N 0.367 119.124 118.700 0.095 0.000 2.166 195 N HA -0.114 4.633 4.740 0.012 0.000 0.186 195 N C 1.803 177.450 175.510 0.228 0.000 1.019 195 N CA 1.543 54.700 53.050 0.179 0.000 0.856 195 N CB -0.394 38.189 38.487 0.160 0.000 0.993 195 N HN 0.418 nan 8.380 nan 0.000 0.426 196 A N 1.060 123.935 122.820 0.091 0.000 1.873 196 A HA -0.072 4.256 4.320 0.012 0.000 0.215 196 A C 2.155 179.758 177.584 0.032 0.000 1.186 196 A CA 0.865 52.903 52.037 -0.000 0.000 0.616 196 A CB -0.461 18.309 19.000 -0.384 0.000 0.823 196 A HN 0.220 nan 8.150 nan 0.000 0.442 197 I N 0.257 120.820 120.570 -0.013 0.000 2.208 197 I HA -0.238 3.940 4.170 0.012 0.000 0.245 197 I C 2.255 178.394 176.117 0.036 0.000 1.097 197 I CA 1.710 63.005 61.300 -0.008 0.000 1.363 197 I CB -1.720 36.255 38.000 -0.042 0.000 1.051 197 I HN 0.463 nan 8.210 nan 0.000 0.413 198 E N -0.225 120.010 120.200 0.058 0.000 2.209 198 E HA -0.231 4.126 4.350 0.012 0.000 0.196 198 E C 1.548 178.133 176.600 -0.026 0.000 0.993 198 E CA 1.092 57.501 56.400 0.014 0.000 0.819 198 E CB -0.175 29.528 29.700 0.005 0.000 0.745 198 E HN 0.606 nan 8.360 nan 0.000 0.477 199 H N -1.751 117.356 119.070 0.061 0.000 2.526 199 H HA 0.210 4.773 4.556 0.013 0.000 0.274 199 H C 0.955 176.366 175.328 0.138 0.000 0.999 199 H CA 0.626 56.740 56.048 0.110 0.000 1.157 199 H CB 1.046 30.864 29.762 0.093 0.000 1.407 199 H HN 0.274 nan 8.280 nan 0.000 0.568 200 G N -0.624 108.256 108.800 0.133 0.000 2.192 200 G HA2 -0.180 3.787 3.960 0.012 0.000 0.193 200 G HA3 -0.180 3.787 3.960 0.012 0.000 0.193 200 G C 0.458 175.379 174.900 0.034 0.000 0.999 200 G CA -0.209 44.903 45.100 0.020 0.000 0.659 200 G HN 0.592 nan 8.290 nan 0.000 0.503 201 A N -0.374 122.481 122.820 0.059 0.000 2.477 201 A HA 0.462 4.790 4.320 0.012 0.000 0.246 201 A C 0.824 178.470 177.584 0.104 0.000 1.078 201 A CA 1.068 53.142 52.037 0.061 0.000 0.770 201 A CB 0.200 19.187 19.000 -0.021 0.000 1.011 201 A HN 1.199 nan 8.150 nan 0.000 0.494 202 W N 2.890 124.177 121.300 -0.022 0.000 2.409 202 W HA 0.337 5.003 4.660 0.011 0.000 0.299 202 W C 0.597 177.111 176.519 -0.008 0.000 1.203 202 W CA 1.576 58.922 57.345 0.002 0.000 1.298 202 W CB 0.063 29.548 29.460 0.042 0.000 1.127 202 W HN 0.914 nan 8.180 nan 0.000 0.528 203 A N -0.478 122.292 122.820 -0.084 0.000 2.602 203 A HA 0.645 4.972 4.320 0.012 0.000 0.290 203 A C -1.860 175.621 177.584 -0.172 0.000 1.114 203 A CA -0.628 51.225 52.037 -0.306 0.000 0.683 203 A CB 1.328 20.003 19.000 -0.542 0.000 1.281 203 A HN -0.029 nan 8.150 nan 0.000 0.416 204 V N 0.657 120.444 119.914 -0.212 0.000 2.588 204 V HA 0.584 4.711 4.120 0.012 0.000 0.304 204 V C -0.202 175.808 176.094 -0.140 0.000 1.042 204 V CA -0.433 61.730 62.300 -0.228 0.000 0.877 204 V CB 1.934 33.570 31.823 -0.312 0.000 0.996 204 V HN 0.903 nan 8.190 nan 0.000 0.425 205 T N 4.288 118.793 114.554 -0.081 0.000 2.767 205 T HA 0.561 4.919 4.350 0.012 0.000 0.288 205 T C -0.278 174.446 174.700 0.040 0.000 0.963 205 T CA -0.249 61.838 62.100 -0.023 0.000 1.019 205 T CB 1.265 70.130 68.868 -0.005 0.000 0.923 205 T HN 0.386 nan 8.240 nan 0.000 0.468 206 V N 3.094 123.031 119.914 0.039 0.000 2.459 206 V HA 0.701 4.828 4.120 0.012 0.000 0.295 206 V C 0.871 177.009 176.094 0.073 0.000 1.029 206 V CA -0.382 61.970 62.300 0.087 0.000 0.874 206 V CB 1.593 33.465 31.823 0.081 0.000 0.985 206 V HN 1.032 nan 8.190 nan 0.000 0.438 207 G N 1.964 110.823 108.800 0.098 0.000 2.463 207 G HA2 0.058 4.025 3.960 0.012 0.000 0.211 207 G HA3 0.058 4.025 3.960 0.012 0.000 0.211 207 G C 1.392 176.341 174.900 0.082 0.000 1.881 207 G CA 0.882 46.022 45.100 0.067 0.000 0.722 207 G HN 0.566 nan 8.290 nan 0.000 0.709 208 S N 1.576 117.355 115.700 0.131 0.000 2.372 208 S HA -0.161 4.316 4.470 0.012 0.000 0.227 208 S C 2.604 177.289 174.600 0.141 0.000 1.044 208 S CA 1.672 59.950 58.200 0.130 0.000 1.050 208 S CB -0.530 62.866 63.200 0.327 0.000 0.901 208 S HN 0.665 nan 8.310 nan 0.000 0.447 209 A N 0.166 123.190 122.820 0.340 0.000 2.178 209 A HA 0.060 4.387 4.320 0.012 0.000 0.218 209 A C 1.857 179.552 177.584 0.185 0.000 1.157 209 A CA 0.998 53.269 52.037 0.391 0.000 0.689 209 A CB -0.486 18.766 19.000 0.419 0.000 0.787 209 A HN 0.564 nan 8.150 nan 0.000 0.465 210 I N -2.161 118.473 120.570 0.106 0.000 3.971 210 I HA -0.007 4.171 4.170 0.012 0.000 0.303 210 I C 1.782 177.904 176.117 0.008 0.000 1.233 210 I CA 1.296 62.629 61.300 0.055 0.000 1.346 210 I CB 0.493 38.521 38.000 0.047 0.000 1.273 210 I HN 0.344 nan 8.210 nan 0.000 0.448 211 T N -2.311 112.235 114.554 -0.013 0.000 3.091 211 T HA 0.332 4.689 4.350 0.012 0.000 0.277 211 T C 0.676 175.321 174.700 -0.093 0.000 0.996 211 T CA -0.337 61.736 62.100 -0.045 0.000 0.897 211 T CB 0.076 68.922 68.868 -0.037 0.000 1.109 211 T HN 0.002 nan 8.240 nan 0.000 0.534 212 R N 1.024 121.446 120.500 -0.130 0.000 2.396 212 R HA 0.512 4.859 4.340 0.012 0.000 0.292 212 R C 0.740 176.908 176.300 -0.220 0.000 1.240 212 R CA -0.353 55.610 56.100 -0.228 0.000 1.270 212 R CB 0.390 30.450 30.300 -0.400 0.000 1.108 212 R HN 0.270 nan 8.270 nan 0.000 0.573 213 I N 1.186 121.662 120.570 -0.157 0.000 2.194 213 I HA -0.352 3.825 4.170 0.012 0.000 0.246 213 I C 1.454 177.486 176.117 -0.142 0.000 1.093 213 I CA 1.608 62.828 61.300 -0.133 0.000 1.355 213 I CB 0.113 38.057 38.000 -0.093 0.000 1.046 213 I HN 0.502 nan 8.210 nan 0.000 0.413 214 E N -0.066 120.061 120.200 -0.122 0.000 2.085 214 E HA -0.234 4.124 4.350 0.012 0.000 0.194 214 E C 2.063 178.631 176.600 -0.054 0.000 0.994 214 E CA 1.348 57.712 56.400 -0.060 0.000 0.801 214 E CB -0.307 29.387 29.700 -0.010 0.000 0.743 214 E HN 0.606 nan 8.360 nan 0.000 0.453 215 H N -0.442 118.424 119.070 -0.341 0.000 2.357 215 H HA -0.009 4.554 4.556 0.012 0.000 0.301 215 H C 2.136 176.743 175.328 -1.201 0.000 1.082 215 H CA 0.972 56.656 56.048 -0.607 0.000 1.342 215 H CB 0.024 29.479 29.762 -0.513 0.000 1.389 215 H HN 0.124 nan 8.280 nan 0.000 0.511 216 I N 0.299 120.360 120.570 -0.847 0.000 2.179 216 I HA -0.306 3.871 4.170 0.012 0.000 0.242 216 I C 2.537 178.586 176.117 -0.113 0.000 1.088 216 I CA 0.769 61.667 61.300 -0.669 0.000 1.357 216 I CB -0.363 37.520 38.000 -0.194 0.000 1.051 216 I HN 0.344 nan 8.210 nan 0.000 0.409 217 C N 0.445 119.691 119.300 -0.091 0.000 2.413 217 C HA -0.189 4.278 4.460 0.012 0.000 0.276 217 C C 2.890 177.934 174.990 0.090 0.000 1.248 217 C CA 0.928 59.970 59.018 0.040 0.000 1.742 217 C CB -1.161 26.569 27.740 -0.016 0.000 2.017 217 C HN 0.528 nan 8.230 nan 0.000 0.481 218 Q N -0.774 119.008 119.800 -0.031 0.000 2.096 218 Q HA -0.209 4.138 4.340 0.012 0.000 0.204 218 Q C 2.191 178.312 176.000 0.201 0.000 0.982 218 Q CA 1.727 57.554 55.803 0.039 0.000 0.850 218 Q CB -0.183 28.526 28.738 -0.047 0.000 0.901 218 Q HN 0.751 nan 8.270 nan 0.000 0.422 219 W N -0.280 121.070 121.300 0.084 0.000 2.355 219 W HA -0.123 4.544 4.660 0.011 0.000 0.309 219 W C 1.876 178.384 176.519 -0.018 0.000 1.206 219 W CA 0.620 57.956 57.345 -0.016 0.000 1.284 219 W CB -1.162 28.243 29.460 -0.091 0.000 1.145 219 W HN 0.143 nan 8.180 nan 0.000 0.502 220 F N 0.528 120.639 119.950 0.269 0.000 2.163 220 F HA -0.198 4.336 4.527 0.012 0.000 0.297 220 F C 2.831 178.712 175.800 0.135 0.000 1.094 220 F CA 1.926 60.029 58.000 0.172 0.000 1.290 220 F CB -1.169 37.899 39.000 0.113 0.000 1.017 220 F HN -0.222 nan 8.300 nan 0.000 0.483 221 S N -0.852 115.027 115.700 0.297 0.000 2.368 221 S HA -0.323 4.154 4.470 0.012 0.000 0.225 221 S C 2.084 176.787 174.600 0.171 0.000 1.030 221 S CA 1.844 60.158 58.200 0.189 0.000 0.999 221 S CB -0.584 62.702 63.200 0.143 0.000 0.844 221 S HN 0.580 nan 8.310 nan 0.000 0.459 222 H N 0.761 119.892 119.070 0.102 0.000 2.387 222 H HA 0.102 4.666 4.556 0.013 0.000 0.299 222 H C 2.101 177.456 175.328 0.046 0.000 1.090 222 H CA 1.763 57.852 56.048 0.068 0.000 1.332 222 H CB -0.599 29.206 29.762 0.073 0.000 1.386 222 H HN 0.445 nan 8.280 nan 0.000 0.516 223 A N 0.298 123.204 122.820 0.144 0.000 1.933 223 A HA -0.119 4.209 4.320 0.012 0.000 0.218 223 A C 2.512 180.103 177.584 0.011 0.000 1.175 223 A CA 1.906 53.976 52.037 0.055 0.000 0.628 223 A CB -0.954 18.074 19.000 0.047 0.000 0.814 223 A HN 0.495 nan 8.150 nan 0.000 0.444 224 V N -2.996 116.947 119.914 0.048 0.000 3.306 224 V HA 0.119 4.246 4.120 0.012 0.000 0.264 224 V C 0.563 176.656 176.094 -0.002 0.000 1.149 224 V CA 0.459 62.782 62.300 0.038 0.000 1.143 224 V CB -0.719 31.150 31.823 0.076 0.000 0.767 224 V HN 0.318 nan 8.190 nan 0.000 0.476 225 K N 2.178 122.554 120.400 -0.041 0.000 2.278 225 K HA 0.348 4.675 4.320 0.012 0.000 0.289 225 K C 0.259 176.817 176.600 -0.069 0.000 1.080 225 K CA -0.243 56.012 56.287 -0.053 0.000 0.934 225 K CB 0.336 32.789 32.500 -0.078 0.000 1.093 225 K HN 0.349 nan 8.250 nan 0.000 0.459 226 R N 0.000 120.477 120.500 -0.038 0.000 2.786 226 R HA 0.000 4.347 4.340 0.012 0.000 0.208 226 R CA 0.000 56.079 56.100 -0.034 0.000 0.921 226 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535