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 3gqo_1_D DATA FIRST_RESID 0 DATA SEQUENCE KAPSYHVVRG DIATATEGVI INAANSKGQP GGGVCGALYK KFPESFDLQP DATA SEQUENCE IEVGKARLVK GAAKHIIHAV GPNFNKVSEV EGDKQLAEAY ESIAKIVNDN DATA SEQUENCE NYKSVAIPLL STGIFSGNKD RLTQSLNHLL TALDTTDADV AIYCRDKKWE DATA SEQUENCE MTLKEAVARR 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.598 176.600 -0.004 0.000 0.988 0 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 0 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 1 A N 1.570 124.383 122.820 -0.012 0.000 2.355 1 A HA 0.791 5.113 4.320 0.003 0.000 0.324 1 A C -2.570 174.977 177.584 -0.061 0.000 1.117 1 A CA -1.365 50.659 52.037 -0.022 0.000 0.785 1 A CB 0.896 19.890 19.000 -0.009 0.000 1.254 1 A HN 0.298 nan 8.150 nan 0.000 0.453 2 P HA 0.459 nan 4.420 nan 0.000 0.281 2 P C -0.513 176.591 177.300 -0.327 0.000 1.264 2 P CA -0.361 62.587 63.100 -0.254 0.000 0.824 2 P CB 1.617 33.078 31.700 -0.398 0.000 1.092 3 S N 0.096 115.558 115.700 -0.396 0.000 2.500 3 S HA 0.637 5.109 4.470 0.003 0.000 0.301 3 S C -1.466 172.902 174.600 -0.388 0.000 1.092 3 S CA -0.404 57.638 58.200 -0.263 0.000 1.030 3 S CB 0.169 63.322 63.200 -0.079 0.000 1.031 3 S HN 0.229 nan 8.310 nan 0.000 0.483 4 Y N 4.029 124.375 120.300 0.076 0.000 2.485 4 Y HA 0.614 5.166 4.550 0.003 0.000 0.345 4 Y C 0.606 176.583 175.900 0.128 0.000 0.998 4 Y CA -0.853 57.274 58.100 0.045 0.000 1.059 4 Y CB 1.629 40.086 38.460 -0.005 0.000 1.234 4 Y HN 0.745 nan 8.280 nan 0.000 0.461 5 H N -1.064 118.091 119.070 0.142 0.000 2.981 5 H HA 0.693 5.251 4.556 0.003 0.000 0.327 5 H C -2.213 173.127 175.328 0.020 0.000 1.342 5 H CA -1.069 55.016 56.048 0.062 0.000 1.123 5 H CB 0.923 30.697 29.762 0.020 0.000 1.851 5 H HN 0.470 nan 8.280 nan 0.000 0.531 6 V N 1.568 121.495 119.914 0.023 0.000 2.513 6 V HA 0.383 4.505 4.120 0.003 0.000 0.299 6 V C -0.232 175.797 176.094 -0.108 0.000 1.035 6 V CA -0.754 61.497 62.300 -0.082 0.000 0.889 6 V CB 1.627 33.439 31.823 -0.019 0.000 0.988 6 V HN 0.562 nan 8.190 nan 0.000 0.440 7 V N 5.274 124.998 119.914 -0.317 0.000 2.487 7 V HA 0.508 4.630 4.120 0.003 0.000 0.298 7 V C 0.019 175.920 176.094 -0.322 0.000 1.028 7 V CA -0.831 61.226 62.300 -0.404 0.000 0.860 7 V CB 1.722 33.002 31.823 -0.906 0.000 0.991 7 V HN 0.857 nan 8.190 nan 0.000 0.427 8 R N 3.274 123.700 120.500 -0.123 0.000 2.196 8 R HA 0.672 5.014 4.340 0.003 0.000 0.340 8 R C 0.126 176.441 176.300 0.025 0.000 1.043 8 R CA 0.492 56.578 56.100 -0.023 0.000 0.883 8 R CB 0.746 31.053 30.300 0.011 0.000 1.078 8 R HN 1.067 nan 8.270 nan 0.000 0.462 9 G N 2.376 111.243 108.800 0.112 0.000 2.320 9 G HA2 -0.047 3.915 3.960 0.003 0.000 0.297 9 G HA3 -0.047 3.915 3.960 0.003 0.000 0.297 9 G C -1.885 173.191 174.900 0.292 0.000 1.344 9 G CA -0.877 44.330 45.100 0.179 0.000 0.851 9 G HN 0.523 nan 8.290 nan 0.000 0.567 10 D N 0.003 120.523 120.400 0.200 0.000 2.339 10 D HA 0.211 4.853 4.640 0.003 0.000 0.256 10 D C 1.556 177.873 176.300 0.028 0.000 1.214 10 D CA -0.439 53.630 54.000 0.115 0.000 0.877 10 D CB 1.120 41.957 40.800 0.062 0.000 1.111 10 D HN 0.383 nan 8.370 nan 0.000 0.478 11 I N 3.543 124.019 120.570 -0.157 0.000 2.567 11 I HA -0.234 3.938 4.170 0.003 0.000 0.257 11 I C 1.793 177.745 176.117 -0.274 0.000 1.184 11 I CA 0.854 61.777 61.300 -0.628 0.000 1.451 11 I CB 0.203 37.884 38.000 -0.532 0.000 1.089 11 I HN 0.513 nan 8.210 nan 0.000 0.441 12 A N -0.230 122.557 122.820 -0.056 0.000 2.172 12 A HA -0.155 4.167 4.320 0.003 0.000 0.216 12 A C 1.965 179.619 177.584 0.116 0.000 1.154 12 A CA 1.726 53.818 52.037 0.091 0.000 0.701 12 A CB -0.877 18.157 19.000 0.056 0.000 0.789 12 A HN 0.565 nan 8.150 nan 0.000 0.465 13 T N -3.269 111.310 114.554 0.042 0.000 3.134 13 T HA 0.598 4.950 4.350 0.003 0.000 0.260 13 T C 0.576 175.324 174.700 0.081 0.000 1.027 13 T CA 0.296 62.443 62.100 0.079 0.000 0.913 13 T CB -0.228 68.690 68.868 0.083 0.000 1.046 13 T HN 0.540 nan 8.240 nan 0.000 0.553 14 A N 1.882 124.691 122.820 -0.019 0.000 2.462 14 A HA 0.470 4.792 4.320 0.003 0.000 0.243 14 A C 1.622 179.231 177.584 0.041 0.000 1.076 14 A CA 0.163 52.197 52.037 -0.004 0.000 0.773 14 A CB 0.191 19.030 19.000 -0.269 0.000 1.010 14 A HN 0.542 nan 8.150 nan 0.000 0.493 15 T N -0.192 114.414 114.554 0.087 0.000 3.057 15 T HA 0.131 4.483 4.350 0.003 0.000 0.254 15 T C 0.418 175.122 174.700 0.007 0.000 1.094 15 T CA 0.368 62.498 62.100 0.050 0.000 1.088 15 T CB -0.244 68.663 68.868 0.065 0.000 0.934 15 T HN 0.646 nan 8.240 nan 0.000 0.497 16 E N 1.435 121.643 120.200 0.013 0.000 2.437 16 E HA 0.415 4.767 4.350 0.003 0.000 0.263 16 E C 1.478 178.003 176.600 -0.125 0.000 1.030 16 E CA 0.579 56.957 56.400 -0.036 0.000 0.934 16 E CB 0.233 29.926 29.700 -0.012 0.000 0.943 16 E HN 0.334 nan 8.360 nan 0.000 0.444 17 G N 1.681 110.380 108.800 -0.169 0.000 2.464 17 G HA2 -0.047 3.915 3.960 0.003 0.000 0.217 17 G HA3 -0.047 3.915 3.960 0.003 0.000 0.217 17 G C 0.030 174.722 174.900 -0.347 0.000 1.138 17 G CA 0.116 45.065 45.100 -0.253 0.000 0.793 17 G HN 0.308 nan 8.290 nan 0.000 0.539 18 V N 1.411 121.105 119.914 -0.366 0.000 2.384 18 V HA 0.523 4.645 4.120 0.003 0.000 0.287 18 V C -0.531 175.393 176.094 -0.283 0.000 1.020 18 V CA -0.638 61.404 62.300 -0.430 0.000 0.850 18 V CB 1.564 32.957 31.823 -0.717 0.000 0.987 18 V HN 0.112 nan 8.190 nan 0.000 0.436 19 I N 5.256 125.660 120.570 -0.277 0.000 2.509 19 I HA 0.486 4.658 4.170 0.003 0.000 0.293 19 I C -0.737 175.250 176.117 -0.217 0.000 1.020 19 I CA -0.730 60.434 61.300 -0.225 0.000 1.088 19 I CB 2.229 40.082 38.000 -0.245 0.000 1.267 19 I HN 0.385 nan 8.210 nan 0.000 0.430 20 I N 5.276 125.760 120.570 -0.143 0.000 2.396 20 I HA 0.198 4.370 4.170 0.003 0.000 0.292 20 I C 0.159 176.199 176.117 -0.129 0.000 0.999 20 I CA 0.034 61.260 61.300 -0.124 0.000 1.310 20 I CB 0.771 38.758 38.000 -0.022 0.000 1.404 20 I HN 0.480 nan 8.210 nan 0.000 0.496 21 N N 4.489 123.081 118.700 -0.181 0.000 2.430 21 N HA 0.558 5.300 4.740 0.003 0.000 0.292 21 N C -0.716 174.780 175.510 -0.024 0.000 1.051 21 N CA -0.589 52.407 53.050 -0.090 0.000 0.917 21 N CB 1.563 39.991 38.487 -0.099 0.000 1.164 21 N HN 0.618 nan 8.380 nan 0.000 0.484 22 A N 2.542 125.360 122.820 -0.002 0.000 2.922 22 A HA 0.606 4.928 4.320 0.003 0.000 0.298 22 A C 0.346 177.904 177.584 -0.043 0.000 1.588 22 A CA -0.475 51.546 52.037 -0.027 0.000 1.288 22 A CB -1.135 17.842 19.000 -0.037 0.000 1.130 22 A HN 0.786 nan 8.150 nan 0.000 0.557 23 A N 2.345 125.174 122.820 0.015 0.000 2.257 23 A HA 0.526 4.848 4.320 0.003 0.000 0.289 23 A C 0.571 178.170 177.584 0.025 0.000 1.095 23 A CA -0.660 51.411 52.037 0.056 0.000 0.836 23 A CB 0.303 19.376 19.000 0.122 0.000 1.111 23 A HN 0.741 nan 8.150 nan 0.000 0.497 24 N N -0.629 118.101 118.700 0.051 0.000 2.495 24 N HA 0.124 4.866 4.740 0.003 0.000 0.280 24 N C 1.294 176.882 175.510 0.130 0.000 1.168 24 N CA 0.495 53.637 53.050 0.153 0.000 0.978 24 N CB 1.559 40.115 38.487 0.114 0.000 1.191 24 N HN 0.623 nan 8.380 nan 0.000 0.497 25 S N 1.660 117.446 115.700 0.144 0.000 2.481 25 S HA -0.014 4.458 4.470 0.003 0.000 0.231 25 S C 1.214 175.835 174.600 0.034 0.000 0.996 25 S CA 0.837 59.075 58.200 0.063 0.000 0.942 25 S CB 0.006 63.224 63.200 0.030 0.000 0.768 25 S HN 0.580 nan 8.310 nan 0.000 0.520 26 K N 0.625 121.050 120.400 0.041 0.000 2.426 26 K HA 0.215 4.537 4.320 0.003 0.000 0.193 26 K C 1.267 177.866 176.600 -0.003 0.000 1.028 26 K CA 0.397 56.692 56.287 0.014 0.000 1.047 26 K CB -0.233 32.274 32.500 0.011 0.000 0.821 26 K HN 0.566 nan 8.250 nan 0.000 0.513 27 G N 1.332 110.133 108.800 0.002 0.000 2.148 27 G HA2 -0.249 3.713 3.960 0.003 0.000 0.254 27 G HA3 -0.249 3.713 3.960 0.003 0.000 0.254 27 G C -0.101 174.783 174.900 -0.027 0.000 0.981 27 G CA 0.148 45.236 45.100 -0.020 0.000 0.670 27 G HN 0.229 nan 8.290 nan 0.000 0.528 28 Q N 0.531 120.303 119.800 -0.046 0.000 2.214 28 Q HA 0.594 4.936 4.340 0.003 0.000 0.251 28 Q C -1.993 173.906 176.000 -0.168 0.000 0.936 28 Q CA -1.994 53.730 55.803 -0.132 0.000 0.894 28 Q CB 1.321 29.988 28.738 -0.119 0.000 1.252 28 Q HN 0.252 nan 8.270 nan 0.000 0.448 29 P HA 0.362 nan 4.420 nan 0.000 0.268 29 P C -0.684 176.492 177.300 -0.205 0.000 1.205 29 P CA -0.068 62.812 63.100 -0.367 0.000 0.771 29 P CB 0.557 31.787 31.700 -0.782 0.000 0.858 30 G N 0.779 109.511 108.800 -0.114 0.000 2.789 30 G HA2 0.245 4.207 3.960 0.003 0.000 0.353 30 G HA3 0.245 4.207 3.960 0.003 0.000 0.353 30 G C 0.319 175.190 174.900 -0.049 0.000 1.220 30 G CA -0.281 44.779 45.100 -0.067 0.000 1.204 30 G HN 0.672 nan 8.290 nan 0.000 0.574 31 G N -0.180 108.591 108.800 -0.048 0.000 2.921 31 G HA2 0.551 4.513 3.960 0.003 0.000 0.213 31 G HA3 0.551 4.513 3.960 0.003 0.000 0.213 31 G C 0.977 175.860 174.900 -0.028 0.000 1.143 31 G CA 1.146 46.224 45.100 -0.035 0.000 0.764 31 G HN 1.312 nan 8.290 nan 0.000 0.542 32 G N 0.181 108.963 108.800 -0.031 0.000 3.414 32 G HA2 0.296 4.258 3.960 0.003 0.000 0.196 32 G HA3 0.296 4.258 3.960 0.003 0.000 0.196 32 G C 1.480 176.384 174.900 0.006 0.000 1.486 32 G CA 0.784 45.869 45.100 -0.025 0.000 0.811 32 G HN 0.508 nan 8.290 nan 0.000 0.704 33 V N -0.199 119.722 119.914 0.011 0.000 2.469 33 V HA -0.181 3.941 4.120 0.003 0.000 0.251 33 V C 2.495 178.646 176.094 0.094 0.000 1.064 33 V CA 2.544 64.868 62.300 0.040 0.000 1.066 33 V CB -1.074 30.766 31.823 0.029 0.000 0.667 33 V HN 0.596 nan 8.190 nan 0.000 0.461 34 C N 1.613 120.969 119.300 0.093 0.000 2.429 34 C HA 0.081 4.543 4.460 0.003 0.000 0.277 34 C C 2.961 178.072 174.990 0.201 0.000 1.262 34 C CA 1.094 60.232 59.018 0.200 0.000 1.733 34 C CB -1.868 25.947 27.740 0.125 0.000 2.010 34 C HN 0.714 nan 8.230 nan 0.000 0.483 35 G N -0.307 108.544 108.800 0.086 0.000 2.422 35 G HA2 0.051 4.013 3.960 0.003 0.000 0.218 35 G HA3 0.051 4.013 3.960 0.003 0.000 0.218 35 G C 1.924 176.872 174.900 0.081 0.000 1.140 35 G CA 0.993 46.129 45.100 0.060 0.000 0.775 35 G HN 0.725 nan 8.290 nan 0.000 0.545 36 A N 0.481 123.349 122.820 0.079 0.000 1.897 36 A HA 0.201 4.523 4.320 0.003 0.000 0.215 36 A C 2.372 180.019 177.584 0.104 0.000 1.181 36 A CA 0.947 53.020 52.037 0.060 0.000 0.620 36 A CB -0.328 18.699 19.000 0.045 0.000 0.821 36 A HN 0.332 nan 8.150 nan 0.000 0.443 37 L N -2.328 119.031 121.223 0.227 0.000 2.156 37 L HA -0.119 4.223 4.340 0.003 0.000 0.208 37 L C 2.514 179.669 176.870 0.474 0.000 1.095 37 L CA 1.172 56.253 54.840 0.403 0.000 0.770 37 L CB -0.434 41.893 42.059 0.447 0.000 0.914 37 L HN 0.559 nan 8.230 nan 0.000 0.439 38 Y N 0.860 121.240 120.300 0.133 0.000 2.263 38 Y HA -0.242 4.311 4.550 0.005 0.000 0.292 38 Y C 2.646 178.450 175.900 -0.160 0.000 1.130 38 Y CA 1.507 59.438 58.100 -0.282 0.000 1.179 38 Y CB -0.001 38.069 38.460 -0.649 0.000 0.998 38 Y HN -0.018 nan 8.280 nan 0.000 0.532 39 K N 0.020 120.359 120.400 -0.102 0.000 2.063 39 K HA -0.208 4.114 4.320 0.003 0.000 0.208 39 K C 2.178 178.604 176.600 -0.290 0.000 1.048 39 K CA 1.609 57.791 56.287 -0.174 0.000 0.928 39 K CB -0.011 32.436 32.500 -0.089 0.000 0.713 39 K HN 0.181 nan 8.250 nan 0.000 0.442 40 K N -0.652 119.532 120.400 -0.360 0.000 2.078 40 K HA 0.020 4.342 4.320 0.003 0.000 0.203 40 K C 0.055 176.138 176.600 -0.862 0.000 1.043 40 K CA 0.705 56.555 56.287 -0.727 0.000 0.960 40 K CB 0.365 32.214 32.500 -1.085 0.000 0.761 40 K HN 0.014 nan 8.250 nan 0.000 0.448 41 F N 1.387 121.331 119.950 -0.010 0.000 2.449 41 F HA 0.275 4.803 4.527 0.001 0.000 0.329 41 F C -1.923 173.926 175.800 0.081 0.000 1.245 41 F CA -2.317 55.707 58.000 0.040 0.000 1.193 41 F CB 1.192 40.250 39.000 0.096 0.000 1.425 41 F HN -0.005 nan 8.300 nan 0.000 0.544 42 P HA -0.100 nan 4.420 nan 0.000 0.222 42 P C 0.801 178.179 177.300 0.131 0.000 1.153 42 P CA 1.155 64.045 63.100 -0.350 0.000 0.798 42 P CB 0.262 31.491 31.700 -0.784 0.000 0.796 43 E N -0.136 120.147 120.200 0.138 0.000 2.268 43 E HA -0.055 4.297 4.350 0.003 0.000 0.195 43 E C 1.329 178.057 176.600 0.213 0.000 0.995 43 E CA 0.894 57.387 56.400 0.156 0.000 0.836 43 E CB -1.016 28.752 29.700 0.112 0.000 0.763 43 E HN 0.107 nan 8.360 nan 0.000 0.491 44 S N -0.150 115.734 115.700 0.308 0.000 2.679 44 S HA 0.262 4.734 4.470 0.003 0.000 0.233 44 S C -0.629 174.131 174.600 0.266 0.000 0.951 44 S CA -0.323 58.004 58.200 0.211 0.000 0.973 44 S CB -0.191 63.067 63.200 0.097 0.000 0.778 44 S HN 0.088 nan 8.310 nan 0.000 0.477 45 F N 1.441 121.531 119.950 0.234 0.000 2.532 45 F HA 0.327 4.855 4.527 0.002 0.000 0.321 45 F C 0.839 176.683 175.800 0.073 0.000 1.089 45 F CA -1.041 57.063 58.000 0.174 0.000 0.926 45 F CB 1.664 40.806 39.000 0.237 0.000 1.168 45 F HN 0.057 nan 8.300 nan 0.000 0.459 46 D N 0.909 121.381 120.400 0.120 0.000 2.392 46 D HA 0.071 4.713 4.640 0.003 0.000 0.206 46 D C 0.947 177.284 176.300 0.061 0.000 1.046 46 D CA 0.394 54.441 54.000 0.077 0.000 0.865 46 D CB 0.188 41.005 40.800 0.028 0.000 0.969 46 D HN 0.546 nan 8.370 nan 0.000 0.509 47 L N -1.372 119.882 121.223 0.052 0.000 4.759 47 L HA -0.201 4.141 4.340 0.003 0.000 0.419 47 L C -0.527 176.336 176.870 -0.011 0.000 1.093 47 L CA 0.426 55.278 54.840 0.020 0.000 1.037 47 L CB -1.357 40.715 42.059 0.022 0.000 2.095 47 L HN 0.220 nan 8.230 nan 0.000 0.739 48 Q N 0.906 120.695 119.800 -0.018 0.000 2.214 48 Q HA 0.494 4.836 4.340 0.003 0.000 0.251 48 Q C -1.969 174.015 176.000 -0.025 0.000 0.936 48 Q CA -1.786 54.007 55.803 -0.018 0.000 0.894 48 Q CB 0.887 29.618 28.738 -0.010 0.000 1.252 48 Q HN -0.021 nan 8.270 nan 0.000 0.448 49 P HA 0.161 nan 4.420 nan 0.000 0.268 49 P C -0.490 176.805 177.300 -0.009 0.000 1.208 49 P CA 0.213 63.306 63.100 -0.011 0.000 0.777 49 P CB 0.593 32.288 31.700 -0.008 0.000 0.875 50 I N 0.452 121.021 120.570 -0.001 0.000 2.608 50 I HA 0.242 4.414 4.170 0.003 0.000 0.295 50 I C 0.772 176.892 176.117 0.004 0.000 1.049 50 I CA -0.917 60.385 61.300 0.004 0.000 1.063 50 I CB 1.832 39.841 38.000 0.015 0.000 1.248 50 I HN 0.203 nan 8.210 nan 0.000 0.424 51 E N 3.355 123.554 120.200 -0.002 0.000 2.398 51 E HA 0.179 4.531 4.350 0.003 0.000 0.263 51 E C -0.696 175.897 176.600 -0.013 0.000 1.046 51 E CA -0.421 55.973 56.400 -0.010 0.000 0.908 51 E CB 1.181 30.873 29.700 -0.013 0.000 0.963 51 E HN 0.256 nan 8.360 nan 0.000 0.431 52 V N 2.080 121.978 119.914 -0.028 0.000 2.694 52 V HA 0.091 4.213 4.120 0.003 0.000 0.306 52 V C 1.436 177.502 176.094 -0.047 0.000 1.054 52 V CA 1.500 63.774 62.300 -0.043 0.000 1.161 52 V CB 0.399 32.172 31.823 -0.084 0.000 0.916 52 V HN 1.088 nan 8.190 nan 0.000 0.490 53 G N 3.451 112.221 108.800 -0.050 0.000 2.179 53 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 53 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 53 G C 0.080 174.959 174.900 -0.035 0.000 0.977 53 G CA 0.530 45.597 45.100 -0.055 0.000 0.641 53 G HN 0.656 nan 8.290 nan 0.000 0.533 54 K N -0.005 120.382 120.400 -0.022 0.000 2.288 54 K HA 0.940 5.262 4.320 0.003 0.000 0.234 54 K C 0.160 176.760 176.600 -0.001 0.000 1.037 54 K CA 0.290 56.572 56.287 -0.008 0.000 0.914 54 K CB 1.748 34.246 32.500 -0.003 0.000 1.197 54 K HN 0.982 nan 8.250 nan 0.000 0.471 55 A N 0.500 123.326 122.820 0.011 0.000 2.549 55 A HA 0.700 5.022 4.320 0.003 0.000 0.297 55 A C -1.500 176.104 177.584 0.033 0.000 1.061 55 A CA -0.631 51.419 52.037 0.023 0.000 0.690 55 A CB 1.509 20.518 19.000 0.015 0.000 1.287 55 A HN 0.519 nan 8.150 nan 0.000 0.402 56 R N 1.219 121.751 120.500 0.053 0.000 2.561 56 R HA 0.513 4.855 4.340 0.003 0.000 0.297 56 R C -1.528 174.812 176.300 0.067 0.000 0.969 56 R CA -0.826 55.306 56.100 0.054 0.000 0.879 56 R CB 1.635 31.966 30.300 0.051 0.000 1.178 56 R HN 0.724 nan 8.270 nan 0.000 0.445 57 L N 4.403 125.654 121.223 0.047 0.000 2.380 57 L HA 0.333 4.675 4.340 0.003 0.000 0.273 57 L C -1.143 175.740 176.870 0.022 0.000 1.138 57 L CA 0.179 55.040 54.840 0.036 0.000 0.832 57 L CB 1.501 43.602 42.059 0.069 0.000 1.124 57 L HN 0.303 nan 8.230 nan 0.000 0.454 58 V N 5.041 124.943 119.914 -0.020 0.000 2.483 58 V HA 0.390 4.512 4.120 0.003 0.000 0.297 58 V C -0.284 175.711 176.094 -0.164 0.000 1.027 58 V CA -0.849 61.430 62.300 -0.036 0.000 0.855 58 V CB 1.521 33.382 31.823 0.064 0.000 0.995 58 V HN 0.653 nan 8.190 nan 0.000 0.424 59 K N 3.496 123.751 120.400 -0.242 0.000 2.273 59 K HA 0.597 4.919 4.320 0.003 0.000 0.287 59 K C 0.394 176.814 176.600 -0.300 0.000 1.089 59 K CA 0.182 56.133 56.287 -0.558 0.000 0.909 59 K CB 1.175 33.368 32.500 -0.511 0.000 1.123 59 K HN 0.886 nan 8.250 nan 0.000 0.473 60 G N 0.993 109.661 108.800 -0.220 0.000 2.432 60 G HA2 0.479 4.441 3.960 0.003 0.000 0.331 60 G HA3 0.479 4.441 3.960 0.003 0.000 0.331 60 G C 0.651 175.585 174.900 0.056 0.000 1.170 60 G CA -0.653 44.431 45.100 -0.027 0.000 0.943 60 G HN 0.604 nan 8.290 nan 0.000 0.483 61 A N 1.138 123.999 122.820 0.068 0.000 1.940 61 A HA 0.140 4.462 4.320 0.003 0.000 0.219 61 A C 2.557 180.191 177.584 0.083 0.000 1.176 61 A CA 2.639 54.726 52.037 0.083 0.000 0.631 61 A CB -0.471 18.570 19.000 0.068 0.000 0.814 61 A HN 1.268 nan 8.150 nan 0.000 0.446 62 A N -2.246 120.627 122.820 0.088 0.000 1.984 62 A HA 0.369 4.691 4.320 0.003 0.000 0.214 62 A C 0.940 178.466 177.584 -0.096 0.000 1.173 62 A CA 1.312 53.394 52.037 0.074 0.000 0.673 62 A CB 0.071 19.228 19.000 0.263 0.000 0.830 62 A HN 0.333 nan 8.150 nan 0.000 0.453 63 K N -0.386 119.923 120.400 -0.151 0.000 2.561 63 K HA 0.356 4.678 4.320 0.003 0.000 0.254 63 K C -1.542 175.002 176.600 -0.094 0.000 0.942 63 K CA -0.330 55.755 56.287 -0.336 0.000 0.818 63 K CB 1.063 32.958 32.500 -1.009 0.000 1.306 63 K HN 0.475 nan 8.250 nan 0.000 0.435 64 H N 4.020 122.910 119.070 -0.301 0.000 2.562 64 H HA 0.413 4.971 4.556 0.002 0.000 0.314 64 H C -0.309 174.821 175.328 -0.330 0.000 1.079 64 H CA -0.543 55.352 56.048 -0.254 0.000 1.349 64 H CB 1.007 30.614 29.762 -0.258 0.000 1.432 64 H HN 0.262 nan 8.280 nan 0.000 0.479 65 I N 5.494 125.923 120.570 -0.235 0.000 2.447 65 I HA 0.205 4.377 4.170 0.003 0.000 0.287 65 I C -0.185 175.663 176.117 -0.448 0.000 1.023 65 I CA -0.619 60.436 61.300 -0.409 0.000 1.083 65 I CB 1.946 39.597 38.000 -0.582 0.000 1.245 65 I HN 0.416 nan 8.210 nan 0.000 0.434 66 I N 5.807 126.167 120.570 -0.349 0.000 2.301 66 I HA 0.176 4.348 4.170 0.003 0.000 0.292 66 I C -0.272 175.652 176.117 -0.321 0.000 1.046 66 I CA -0.431 60.733 61.300 -0.227 0.000 1.282 66 I CB 0.182 38.137 38.000 -0.075 0.000 1.409 66 I HN 0.486 nan 8.210 nan 0.000 0.484 67 H N 5.419 124.419 119.070 -0.116 0.000 2.846 67 H HA 0.515 5.072 4.556 0.003 0.000 0.278 67 H C 0.085 175.374 175.328 -0.066 0.000 1.117 67 H CA -0.258 55.719 56.048 -0.118 0.000 1.406 67 H CB 0.737 30.412 29.762 -0.145 0.000 1.445 67 H HN 0.719 nan 8.280 nan 0.000 0.469 68 A N 3.509 126.339 122.820 0.017 0.000 2.317 68 A HA 0.528 4.850 4.320 0.003 0.000 0.327 68 A C -0.550 177.035 177.584 0.000 0.000 1.178 68 A CA -0.737 51.292 52.037 -0.014 0.000 0.817 68 A CB 0.838 19.794 19.000 -0.073 0.000 1.189 68 A HN 0.516 nan 8.150 nan 0.000 0.489 69 V N 3.022 122.939 119.914 0.006 0.000 2.311 69 V HA 0.526 4.648 4.120 0.003 0.000 0.275 69 V C 1.027 177.137 176.094 0.025 0.000 1.022 69 V CA -0.123 62.208 62.300 0.053 0.000 0.830 69 V CB 0.811 32.677 31.823 0.072 0.000 1.012 69 V HN 1.101 nan 8.190 nan 0.000 0.452 70 G N 6.025 114.869 108.800 0.074 0.000 2.562 70 G HA2 0.540 4.502 3.960 0.003 0.000 0.275 70 G HA3 0.540 4.502 3.960 0.003 0.000 0.275 70 G C -2.532 172.403 174.900 0.058 0.000 1.196 70 G CA -1.210 43.920 45.100 0.051 0.000 0.908 70 G HN 0.535 nan 8.290 nan 0.000 0.524 71 P HA 0.061 nan 4.420 nan 0.000 0.275 71 P C -0.690 176.277 177.300 -0.556 0.000 1.228 71 P CA -0.559 62.281 63.100 -0.433 0.000 0.786 71 P CB 1.015 32.272 31.700 -0.738 0.000 0.927 72 N N 2.112 120.292 118.700 -0.866 0.000 2.521 72 N HA 0.117 4.859 4.740 0.003 0.000 0.236 72 N C 0.271 175.510 175.510 -0.451 0.000 1.067 72 N CA -0.394 52.073 53.050 -0.972 0.000 0.939 72 N CB -0.857 36.805 38.487 -1.375 0.000 1.201 72 N HN 0.197 nan 8.380 nan 0.000 0.511 73 F N 1.765 121.646 119.950 -0.115 0.000 2.664 73 F HA -0.025 4.503 4.527 0.003 0.000 0.297 73 F C 1.501 177.282 175.800 -0.031 0.000 1.164 73 F CA 0.392 58.368 58.000 -0.039 0.000 1.472 73 F CB -0.142 38.874 39.000 0.027 0.000 1.108 73 F HN 0.525 nan 8.300 nan 0.000 0.596 74 N N 0.022 118.767 118.700 0.074 0.000 2.270 74 N HA -0.108 4.634 4.740 0.003 0.000 0.181 74 N C 1.620 177.123 175.510 -0.013 0.000 1.016 74 N CA 0.838 53.912 53.050 0.041 0.000 0.870 74 N CB 0.023 38.530 38.487 0.034 0.000 0.979 74 N HN 0.180 nan 8.380 nan 0.000 0.431 75 K N 0.252 120.598 120.400 -0.090 0.000 2.335 75 K HA 0.144 4.466 4.320 0.003 0.000 0.195 75 K C 0.332 176.874 176.600 -0.098 0.000 1.058 75 K CA 0.292 56.518 56.287 -0.102 0.000 0.988 75 K CB 0.714 33.121 32.500 -0.154 0.000 0.880 75 K HN 0.100 nan 8.250 nan 0.000 0.513 76 V N 0.143 119.977 119.914 -0.133 0.000 2.769 76 V HA 0.418 4.540 4.120 0.003 0.000 0.312 76 V C 0.331 176.407 176.094 -0.029 0.000 1.058 76 V CA -1.183 61.038 62.300 -0.131 0.000 0.952 76 V CB 1.659 33.327 31.823 -0.259 0.000 1.019 76 V HN 0.229 nan 8.190 nan 0.000 0.445 77 S N 1.726 117.424 115.700 -0.004 0.000 2.580 77 S HA 0.178 4.650 4.470 0.003 0.000 0.266 77 S C 0.826 175.520 174.600 0.156 0.000 1.354 77 S CA 0.080 58.317 58.200 0.063 0.000 1.008 77 S CB 0.610 63.831 63.200 0.035 0.000 0.898 77 S HN 0.845 nan 8.310 nan 0.000 0.555 78 E N 0.783 121.096 120.200 0.188 0.000 2.077 78 E HA -0.089 4.263 4.350 0.003 0.000 0.193 78 E C 2.153 178.890 176.600 0.227 0.000 0.989 78 E CA 1.013 57.568 56.400 0.258 0.000 0.800 78 E CB -0.710 29.066 29.700 0.128 0.000 0.746 78 E HN 0.549 nan 8.360 nan 0.000 0.452 79 V N 1.234 121.224 119.914 0.127 0.000 2.270 79 V HA -0.243 3.879 4.120 0.003 0.000 0.245 79 V C 2.488 178.625 176.094 0.073 0.000 1.043 79 V CA 2.121 64.476 62.300 0.092 0.000 1.014 79 V CB -0.469 31.387 31.823 0.055 0.000 0.645 79 V HN 0.202 nan 8.190 nan 0.000 0.447 80 E N 0.881 121.103 120.200 0.036 0.000 2.047 80 E HA -0.096 4.256 4.350 0.003 0.000 0.191 80 E C 2.200 178.763 176.600 -0.062 0.000 0.987 80 E CA 1.589 57.978 56.400 -0.018 0.000 0.799 80 E CB -0.858 28.815 29.700 -0.045 0.000 0.752 80 E HN 0.436 nan 8.360 nan 0.000 0.449 81 G N 0.342 109.087 108.800 -0.092 0.000 2.491 81 G HA2 -0.380 3.582 3.960 0.003 0.000 0.218 81 G HA3 -0.380 3.582 3.960 0.003 0.000 0.218 81 G C 1.527 176.429 174.900 0.003 0.000 1.180 81 G CA 1.179 46.074 45.100 -0.342 0.000 0.774 81 G HN 0.434 nan 8.290 nan 0.000 0.562 82 D N -0.138 120.424 120.400 0.271 0.000 2.144 82 D HA -0.083 4.559 4.640 0.003 0.000 0.199 82 D C 2.267 178.587 176.300 0.032 0.000 0.984 82 D CA 1.136 55.288 54.000 0.254 0.000 0.834 82 D CB -0.166 40.795 40.800 0.267 0.000 0.955 82 D HN 0.333 nan 8.370 nan 0.000 0.465 83 K N -0.112 120.298 120.400 0.018 0.000 2.063 83 K HA -0.185 4.137 4.320 0.003 0.000 0.208 83 K C 2.039 178.590 176.600 -0.082 0.000 1.048 83 K CA 1.271 57.542 56.287 -0.027 0.000 0.928 83 K CB 0.011 32.505 32.500 -0.011 0.000 0.713 83 K HN 0.302 nan 8.250 nan 0.000 0.442 84 Q N 0.140 119.883 119.800 -0.096 0.000 2.187 84 Q HA -0.105 4.237 4.340 0.003 0.000 0.199 84 Q C 2.064 177.988 176.000 -0.126 0.000 0.957 84 Q CA 0.516 56.250 55.803 -0.114 0.000 0.857 84 Q CB 0.017 28.664 28.738 -0.151 0.000 0.929 84 Q HN 0.175 nan 8.270 nan 0.000 0.453 85 L N 1.082 122.228 121.223 -0.127 0.000 2.017 85 L HA -0.141 4.201 4.340 0.003 0.000 0.208 85 L C 2.226 178.994 176.870 -0.171 0.000 1.073 85 L CA 2.123 56.903 54.840 -0.100 0.000 0.745 85 L CB -1.012 41.094 42.059 0.079 0.000 0.894 85 L HN 0.132 nan 8.230 nan 0.000 0.432 86 A N -0.925 121.600 122.820 -0.492 0.000 1.892 86 A HA -0.285 4.037 4.320 0.003 0.000 0.218 86 A C 2.212 179.794 177.584 -0.002 0.000 1.188 86 A CA 2.060 53.952 52.037 -0.242 0.000 0.631 86 A CB -0.738 18.140 19.000 -0.203 0.000 0.822 86 A HN 0.600 nan 8.150 nan 0.000 0.447 87 E N -0.632 119.540 120.200 -0.046 0.000 2.110 87 E HA -0.123 4.229 4.350 0.003 0.000 0.193 87 E C 2.294 178.888 176.600 -0.011 0.000 0.988 87 E CA 0.956 57.347 56.400 -0.015 0.000 0.804 87 E CB -0.248 29.431 29.700 -0.034 0.000 0.745 87 E HN 0.649 nan 8.360 nan 0.000 0.458 88 A N 0.285 123.066 122.820 -0.064 0.000 1.897 88 A HA -0.158 4.164 4.320 0.003 0.000 0.215 88 A C 1.784 179.307 177.584 -0.101 0.000 1.181 88 A CA 1.066 53.032 52.037 -0.119 0.000 0.620 88 A CB -0.671 18.195 19.000 -0.223 0.000 0.821 88 A HN 0.234 nan 8.150 nan 0.000 0.443 89 Y N 0.064 120.389 120.300 0.042 0.000 2.181 89 Y HA -0.153 4.399 4.550 0.003 0.000 0.288 89 Y C 2.425 178.361 175.900 0.061 0.000 1.146 89 Y CA 1.663 59.803 58.100 0.067 0.000 1.164 89 Y CB -0.547 37.972 38.460 0.099 0.000 0.982 89 Y HN 0.411 nan 8.280 nan 0.000 0.515 90 E N -0.624 119.694 120.200 0.197 0.000 2.153 90 E HA -0.157 4.195 4.350 0.003 0.000 0.194 90 E C 2.310 178.963 176.600 0.088 0.000 0.988 90 E CA 1.356 57.832 56.400 0.126 0.000 0.811 90 E CB -0.101 29.654 29.700 0.092 0.000 0.746 90 E HN 0.273 nan 8.360 nan 0.000 0.466 91 S N 0.174 115.912 115.700 0.063 0.000 2.383 91 S HA -0.097 4.375 4.470 0.003 0.000 0.227 91 S C 1.899 176.534 174.600 0.057 0.000 1.026 91 S CA 0.654 58.880 58.200 0.043 0.000 0.981 91 S CB -0.091 63.119 63.200 0.017 0.000 0.818 91 S HN 0.215 nan 8.310 nan 0.000 0.472 92 I N 1.741 122.357 120.570 0.077 0.000 2.142 92 I HA -0.232 3.940 4.170 0.003 0.000 0.240 92 I C 2.748 178.932 176.117 0.111 0.000 1.078 92 I CA 1.174 62.532 61.300 0.096 0.000 1.343 92 I CB -0.567 37.514 38.000 0.136 0.000 1.046 92 I HN 0.261 nan 8.210 nan 0.000 0.405 93 A N 0.656 123.551 122.820 0.125 0.000 1.917 93 A HA -0.309 4.013 4.320 0.003 0.000 0.219 93 A C 2.406 180.036 177.584 0.077 0.000 1.182 93 A CA 2.171 54.272 52.037 0.108 0.000 0.633 93 A CB -0.683 18.383 19.000 0.110 0.000 0.819 93 A HN 0.385 nan 8.150 nan 0.000 0.448 94 K N -0.359 120.080 120.400 0.065 0.000 2.063 94 K HA -0.137 4.184 4.320 0.003 0.000 0.208 94 K C 1.834 178.455 176.600 0.034 0.000 1.048 94 K CA 1.831 58.144 56.287 0.042 0.000 0.928 94 K CB -0.310 32.211 32.500 0.035 0.000 0.713 94 K HN 0.553 nan 8.250 nan 0.000 0.442 95 I N 0.502 121.103 120.570 0.052 0.000 2.353 95 I HA -0.207 3.965 4.170 0.003 0.000 0.248 95 I C 2.189 178.343 176.117 0.061 0.000 1.119 95 I CA 0.483 61.816 61.300 0.054 0.000 1.417 95 I CB 0.009 38.061 38.000 0.085 0.000 1.078 95 I HN -0.059 nan 8.210 nan 0.000 0.421 96 V N 1.167 121.151 119.914 0.116 0.000 2.515 96 V HA -0.253 3.869 4.120 0.003 0.000 0.250 96 V C 1.864 177.983 176.094 0.042 0.000 1.058 96 V CA 2.105 64.502 62.300 0.162 0.000 1.064 96 V CB -0.857 31.065 31.823 0.164 0.000 0.675 96 V HN 0.477 nan 8.190 nan 0.000 0.461 97 N N -0.130 118.580 118.700 0.017 0.000 2.207 97 N HA -0.119 4.623 4.740 0.003 0.000 0.182 97 N C 1.324 176.801 175.510 -0.055 0.000 1.020 97 N CA 1.124 54.168 53.050 -0.011 0.000 0.858 97 N CB -0.079 38.413 38.487 0.007 0.000 0.991 97 N HN 0.384 nan 8.380 nan 0.000 0.427 98 D N 0.150 120.513 120.400 -0.063 0.000 2.310 98 D HA -0.025 4.617 4.640 0.003 0.000 0.212 98 D C 0.659 176.869 176.300 -0.150 0.000 0.965 98 D CA 0.821 54.772 54.000 -0.081 0.000 0.879 98 D CB -0.076 40.691 40.800 -0.056 0.000 0.921 98 D HN 0.266 nan 8.370 nan 0.000 0.510 99 N N 0.099 118.640 118.700 -0.265 0.000 2.184 99 N HA 0.035 4.777 4.740 0.003 0.000 0.206 99 N C -0.580 174.656 175.510 -0.456 0.000 1.151 99 N CA -0.072 52.684 53.050 -0.490 0.000 0.878 99 N CB 0.388 38.248 38.487 -1.045 0.000 1.014 99 N HN 0.073 nan 8.380 nan 0.000 0.512 100 N N 0.782 119.343 118.700 -0.232 0.000 2.705 100 N HA -0.231 4.511 4.740 0.003 0.000 0.255 100 N C -1.305 174.180 175.510 -0.042 0.000 1.008 100 N CA 0.371 53.357 53.050 -0.107 0.000 0.742 100 N CB -1.098 37.344 38.487 -0.075 0.000 0.906 100 N HN 0.261 nan 8.380 nan 0.000 0.541 101 Y N 0.378 120.672 120.300 -0.010 0.000 2.436 101 Y HA 0.139 4.691 4.550 0.003 0.000 0.343 101 Y C 1.551 177.436 175.900 -0.024 0.000 1.008 101 Y CA -0.541 57.545 58.100 -0.022 0.000 1.241 101 Y CB 1.002 39.453 38.460 -0.015 0.000 1.153 101 Y HN 0.042 nan 8.280 nan 0.000 0.521 102 K N 0.718 121.203 120.400 0.141 0.000 2.284 102 K HA 0.081 4.403 4.320 0.003 0.000 0.198 102 K C 0.341 176.960 176.600 0.031 0.000 1.048 102 K CA 0.389 56.711 56.287 0.058 0.000 0.987 102 K CB 0.451 32.971 32.500 0.033 0.000 0.800 102 K HN 0.365 nan 8.250 nan 0.000 0.486 103 S N 0.182 115.891 115.700 0.016 0.000 2.519 103 S HA 0.576 5.048 4.470 0.003 0.000 0.309 103 S C -1.605 172.964 174.600 -0.051 0.000 1.100 103 S CA -0.678 57.517 58.200 -0.009 0.000 1.059 103 S CB 1.284 64.475 63.200 -0.014 0.000 1.008 103 S HN -0.092 nan 8.310 nan 0.000 0.478 104 V N 3.298 123.197 119.914 -0.024 0.000 2.932 104 V HA 0.856 4.978 4.120 0.003 0.000 0.307 104 V C -0.755 175.344 176.094 0.009 0.000 1.147 104 V CA -0.448 61.826 62.300 -0.043 0.000 0.951 104 V CB 2.084 33.900 31.823 -0.011 0.000 1.031 104 V HN 1.043 nan 8.190 nan 0.000 0.426 105 A N 6.580 129.397 122.820 -0.005 0.000 2.342 105 A HA 0.958 5.280 4.320 0.003 0.000 0.323 105 A C -1.073 176.545 177.584 0.057 0.000 1.125 105 A CA -0.527 51.553 52.037 0.072 0.000 0.785 105 A CB 1.025 20.027 19.000 0.003 0.000 1.221 105 A HN 0.730 nan 8.150 nan 0.000 0.463 106 I N 3.499 124.164 120.570 0.158 0.000 2.607 106 I HA 0.401 4.573 4.170 0.003 0.000 0.290 106 I C -2.558 173.684 176.117 0.209 0.000 1.129 106 I CA -1.987 59.406 61.300 0.156 0.000 1.042 106 I CB 2.992 41.106 38.000 0.191 0.000 1.242 106 I HN 0.484 nan 8.210 nan 0.000 0.421 107 P HA 0.361 nan 4.420 nan 0.000 0.284 107 P C -0.926 176.520 177.300 0.244 0.000 1.292 107 P CA -0.649 62.570 63.100 0.198 0.000 0.800 107 P CB 1.238 33.016 31.700 0.129 0.000 1.188 108 L N 0.967 122.342 121.223 0.255 0.000 2.302 108 L HA 0.260 4.602 4.340 0.003 0.000 0.285 108 L C 0.620 177.673 176.870 0.305 0.000 1.090 108 L CA -0.648 54.384 54.840 0.320 0.000 0.866 108 L CB -0.549 41.701 42.059 0.318 0.000 1.244 108 L HN 0.203 nan 8.230 nan 0.000 0.435 109 L N 3.264 124.669 121.223 0.303 0.000 2.628 109 L HA -0.150 4.192 4.340 0.003 0.000 0.292 109 L C 1.322 178.351 176.870 0.264 0.000 1.250 109 L CA 0.424 55.361 54.840 0.161 0.000 0.892 109 L CB 0.087 42.075 42.059 -0.119 0.000 1.138 109 L HN 0.838 nan 8.230 nan 0.000 0.502 110 S N -0.494 115.370 115.700 0.273 0.000 3.382 110 S HA -0.184 4.288 4.470 0.003 0.000 0.293 110 S C 1.004 175.832 174.600 0.379 0.000 1.262 110 S CA 1.270 59.718 58.200 0.413 0.000 0.969 110 S CB -1.233 62.286 63.200 0.532 0.000 1.136 110 S HN 1.006 nan 8.310 nan 0.000 0.635 111 T N -2.537 112.202 114.554 0.309 0.000 3.069 111 T HA 0.523 4.875 4.350 0.003 0.000 0.252 111 T C 1.190 176.023 174.700 0.222 0.000 1.053 111 T CA 0.697 62.998 62.100 0.335 0.000 0.964 111 T CB 0.754 69.917 68.868 0.492 0.000 1.005 111 T HN 0.553 nan 8.240 nan 0.000 0.532 112 G N 1.587 110.481 108.800 0.155 0.000 2.694 112 G HA2 0.402 4.364 3.960 0.003 0.000 0.212 112 G HA3 0.402 4.364 3.960 0.003 0.000 0.212 112 G C 0.869 175.826 174.900 0.096 0.000 2.030 112 G CA -0.368 44.770 45.100 0.063 0.000 0.731 112 G HN 0.317 nan 8.290 nan 0.000 0.795 113 I N 0.391 120.994 120.570 0.055 0.000 2.493 113 I HA 0.033 4.205 4.170 0.003 0.000 0.254 113 I C 1.622 177.933 176.117 0.324 0.000 1.160 113 I CA 0.806 62.160 61.300 0.091 0.000 1.445 113 I CB 0.037 38.011 38.000 -0.044 0.000 1.086 113 I HN 0.047 nan 8.210 nan 0.000 0.433 114 F N 0.223 120.235 119.950 0.104 0.000 2.727 114 F HA 0.097 4.626 4.527 0.004 0.000 0.302 114 F C 2.539 178.488 175.800 0.247 0.000 1.097 114 F CA -0.022 58.059 58.000 0.135 0.000 1.330 114 F CB -0.848 38.216 39.000 0.106 0.000 1.084 114 F HN 0.085 nan 8.300 nan 0.000 0.578 115 S N -0.577 115.355 115.700 0.388 0.000 2.453 115 S HA 0.087 4.559 4.470 0.003 0.000 0.231 115 S C 1.886 176.630 174.600 0.241 0.000 1.005 115 S CA 0.761 59.146 58.200 0.309 0.000 0.949 115 S CB -0.590 62.742 63.200 0.220 0.000 0.774 115 S HN 0.499 nan 8.310 nan 0.000 0.510 116 G N 1.652 110.589 108.800 0.228 0.000 2.221 116 G HA2 -0.316 3.646 3.960 0.003 0.000 0.265 116 G HA3 -0.316 3.646 3.960 0.003 0.000 0.265 116 G C 0.148 175.114 174.900 0.109 0.000 1.041 116 G CA 0.071 45.271 45.100 0.167 0.000 0.807 116 G HN 0.706 nan 8.290 nan 0.000 0.502 117 N N -1.665 117.099 118.700 0.107 0.000 2.725 117 N HA -0.156 4.586 4.740 0.003 0.000 0.251 117 N C 0.031 175.584 175.510 0.071 0.000 1.031 117 N CA 1.807 54.907 53.050 0.083 0.000 0.720 117 N CB -0.163 38.363 38.487 0.065 0.000 0.930 117 N HN 0.631 nan 8.380 nan 0.000 0.543 118 K N 0.198 120.641 120.400 0.072 0.000 2.375 118 K HA 0.321 4.643 4.320 0.003 0.000 0.249 118 K C -0.761 175.897 176.600 0.095 0.000 0.942 118 K CA -0.781 55.533 56.287 0.044 0.000 0.806 118 K CB 1.170 33.649 32.500 -0.036 0.000 1.227 118 K HN 0.063 nan 8.250 nan 0.000 0.430 119 D N 1.745 122.201 120.400 0.093 0.000 2.371 119 D HA 0.088 4.730 4.640 0.003 0.000 0.256 119 D C -0.246 176.046 176.300 -0.014 0.000 1.193 119 D CA 0.292 54.365 54.000 0.122 0.000 0.881 119 D CB 0.539 41.366 40.800 0.046 0.000 1.143 119 D HN 0.394 nan 8.370 nan 0.000 0.473 120 R N 3.647 124.150 120.500 0.004 0.000 2.616 120 R HA 0.136 4.478 4.340 0.003 0.000 0.427 120 R C 1.553 177.791 176.300 -0.103 0.000 1.030 120 R CA -0.291 55.772 56.100 -0.062 0.000 1.133 120 R CB 0.305 30.585 30.300 -0.033 0.000 1.444 120 R HN 0.417 nan 8.270 nan 0.000 0.578 121 L N 0.468 121.467 121.223 -0.374 0.000 1.990 121 L HA -0.220 4.122 4.340 0.003 0.000 0.213 121 L C 1.624 178.337 176.870 -0.262 0.000 1.072 121 L CA 1.886 56.428 54.840 -0.497 0.000 0.755 121 L CB -0.176 41.227 42.059 -1.094 0.000 0.889 121 L HN 0.156 nan 8.230 nan 0.000 0.432 122 T N -0.753 113.640 114.554 -0.267 0.000 2.674 122 T HA -0.284 4.068 4.350 0.003 0.000 0.265 122 T C 1.716 176.322 174.700 -0.158 0.000 1.039 122 T CA 1.758 63.737 62.100 -0.201 0.000 1.150 122 T CB -0.219 68.536 68.868 -0.189 0.000 0.864 122 T HN 0.459 nan 8.240 nan 0.000 0.427 123 Q N 0.390 120.118 119.800 -0.119 0.000 2.045 123 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 123 Q C 2.519 178.540 176.000 0.035 0.000 0.991 123 Q CA 2.026 57.791 55.803 -0.064 0.000 0.851 123 Q CB -0.356 28.370 28.738 -0.021 0.000 0.911 123 Q HN 0.435 nan 8.270 nan 0.000 0.418 124 S N -0.204 115.566 115.700 0.117 0.000 2.355 124 S HA -0.129 4.343 4.470 0.003 0.000 0.222 124 S C 1.883 176.513 174.600 0.050 0.000 1.031 124 S CA 1.017 59.379 58.200 0.270 0.000 0.993 124 S CB -0.354 63.034 63.200 0.313 0.000 0.859 124 S HN 0.439 nan 8.310 nan 0.000 0.453 125 L N 2.739 123.922 121.223 -0.066 0.000 2.042 125 L HA -0.080 4.262 4.340 0.003 0.000 0.210 125 L C 1.823 178.532 176.870 -0.269 0.000 1.076 125 L CA 1.957 56.688 54.840 -0.182 0.000 0.749 125 L CB -1.126 40.830 42.059 -0.173 0.000 0.893 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 N N -0.985 117.563 118.700 -0.253 0.000 2.149 126 N HA -0.186 4.556 4.740 0.003 0.000 0.188 126 N C 1.848 177.173 175.510 -0.309 0.000 1.019 126 N CA 1.466 54.339 53.050 -0.297 0.000 0.857 126 N CB -0.404 37.883 38.487 -0.332 0.000 0.997 126 N HN 0.529 nan 8.380 nan 0.000 0.426 127 H N 0.239 119.214 119.070 -0.158 0.000 2.395 127 H HA 0.029 4.587 4.556 0.003 0.000 0.299 127 H C 2.217 177.257 175.328 -0.481 0.000 1.070 127 H CA 0.425 56.391 56.048 -0.137 0.000 1.356 127 H CB -0.440 29.416 29.762 0.156 0.000 1.401 127 H HN 0.174 nan 8.280 nan 0.000 0.524 128 L N 0.528 121.200 121.223 -0.917 0.000 2.012 128 L HA -0.192 4.150 4.340 0.003 0.000 0.210 128 L C 2.280 178.937 176.870 -0.354 0.000 1.073 128 L CA 1.092 55.331 54.840 -1.001 0.000 0.748 128 L CB -0.282 41.303 42.059 -0.790 0.000 0.891 128 L HN 0.137 nan 8.230 nan 0.000 0.431 129 L N -1.390 119.638 121.223 -0.326 0.000 2.027 129 L HA -0.188 4.154 4.340 0.003 0.000 0.206 129 L C 2.504 179.327 176.870 -0.079 0.000 1.074 129 L CA 1.594 56.273 54.840 -0.269 0.000 0.745 129 L CB -1.021 40.820 42.059 -0.363 0.000 0.898 129 L HN 0.249 nan 8.230 nan 0.000 0.433 130 T N 0.236 114.743 114.554 -0.077 0.000 2.635 130 T HA -0.265 4.087 4.350 0.003 0.000 0.267 130 T C 1.975 176.706 174.700 0.051 0.000 1.040 130 T CA 1.741 63.841 62.100 0.001 0.000 1.156 130 T CB -0.289 68.594 68.868 0.025 0.000 0.863 130 T HN 0.469 nan 8.240 nan 0.000 0.430 131 A N 1.209 124.067 122.820 0.063 0.000 1.855 131 A HA 0.082 4.404 4.320 0.003 0.000 0.215 131 A C 2.237 179.892 177.584 0.118 0.000 1.191 131 A CA 0.950 53.054 52.037 0.112 0.000 0.613 131 A CB -0.670 18.438 19.000 0.181 0.000 0.829 131 A HN 0.379 nan 8.150 nan 0.000 0.442 132 L N 0.095 121.401 121.223 0.138 0.000 2.291 132 L HA -0.114 4.228 4.340 0.003 0.000 0.214 132 L C 1.331 178.306 176.870 0.176 0.000 1.120 132 L CA 1.483 56.431 54.840 0.181 0.000 0.799 132 L CB -1.376 40.846 42.059 0.273 0.000 0.925 132 L HN 0.339 nan 8.230 nan 0.000 0.446 133 D N -0.301 120.216 120.400 0.194 0.000 2.311 133 D HA -0.137 4.505 4.640 0.003 0.000 0.212 133 D C 1.884 178.232 176.300 0.080 0.000 0.972 133 D CA 1.315 55.401 54.000 0.143 0.000 0.887 133 D CB 0.085 40.956 40.800 0.117 0.000 0.915 133 D HN 0.361 nan 8.370 nan 0.000 0.497 134 T N -2.767 111.832 114.554 0.075 0.000 3.219 134 T HA 0.101 4.453 4.350 0.003 0.000 0.249 134 T C 0.844 175.570 174.700 0.043 0.000 1.099 134 T CA 0.040 62.172 62.100 0.054 0.000 0.988 134 T CB -0.215 68.686 68.868 0.055 0.000 0.999 134 T HN 0.102 nan 8.240 nan 0.000 0.550 135 T N -2.543 112.035 114.554 0.040 0.000 2.807 135 T HA 0.507 4.859 4.350 0.003 0.000 0.277 135 T C -0.114 174.584 174.700 -0.002 0.000 1.006 135 T CA -0.640 61.475 62.100 0.025 0.000 1.006 135 T CB 1.889 70.781 68.868 0.039 0.000 1.274 135 T HN -0.149 nan 8.240 nan 0.000 0.569 136 D N -0.189 120.208 120.400 -0.005 0.000 2.407 136 D HA 0.380 5.022 4.640 0.003 0.000 0.208 136 D C 0.888 177.167 176.300 -0.035 0.000 1.083 136 D CA -0.059 53.930 54.000 -0.018 0.000 0.844 136 D CB 0.350 41.147 40.800 -0.004 0.000 0.967 136 D HN 0.842 nan 8.370 nan 0.000 0.506 137 A N 0.630 123.431 122.820 -0.032 0.000 2.445 137 A HA 0.172 4.494 4.320 0.003 0.000 0.242 137 A C -0.172 177.355 177.584 -0.096 0.000 1.075 137 A CA -0.063 51.955 52.037 -0.032 0.000 0.777 137 A CB 0.335 19.338 19.000 0.005 0.000 1.013 137 A HN -0.073 nan 8.150 nan 0.000 0.493 138 D N 1.694 122.062 120.400 -0.054 0.000 2.365 138 D HA 0.365 5.007 4.640 0.003 0.000 0.237 138 D C -0.520 175.766 176.300 -0.023 0.000 1.190 138 D CA 0.201 54.174 54.000 -0.045 0.000 0.867 138 D CB 1.099 41.911 40.800 0.020 0.000 1.050 138 D HN 0.123 nan 8.370 nan 0.000 0.491 139 V N 1.965 121.817 119.914 -0.103 0.000 2.383 139 V HA 0.498 4.620 4.120 0.003 0.000 0.275 139 V C 0.481 176.505 176.094 -0.116 0.000 1.036 139 V CA -0.868 61.407 62.300 -0.043 0.000 0.889 139 V CB 1.298 33.131 31.823 0.017 0.000 0.985 139 V HN 0.596 nan 8.190 nan 0.000 0.459 140 A N 6.808 129.549 122.820 -0.132 0.000 2.260 140 A HA 0.742 5.064 4.320 0.003 0.000 0.308 140 A C -0.377 177.173 177.584 -0.057 0.000 1.254 140 A CA -0.389 51.441 52.037 -0.345 0.000 0.874 140 A CB 0.073 19.021 19.000 -0.087 0.000 1.153 140 A HN 0.802 nan 8.150 nan 0.000 0.527 141 I N 3.139 123.622 120.570 -0.145 0.000 2.297 141 I HA 0.215 4.387 4.170 0.003 0.000 0.291 141 I C -0.915 175.178 176.117 -0.040 0.000 1.033 141 I CA -0.239 61.066 61.300 0.008 0.000 1.253 141 I CB 0.536 38.538 38.000 0.004 0.000 1.396 141 I HN 0.600 nan 8.210 nan 0.000 0.476 142 Y N 5.799 126.119 120.300 0.034 0.000 2.323 142 Y HA 0.504 5.056 4.550 0.004 0.000 0.331 142 Y C 0.484 176.430 175.900 0.076 0.000 1.092 142 Y CA -0.354 57.775 58.100 0.048 0.000 1.150 142 Y CB 1.471 39.956 38.460 0.042 0.000 1.200 142 Y HN 0.693 nan 8.280 nan 0.000 0.472 143 C N 2.004 121.410 119.300 0.177 0.000 3.318 143 C HA 0.636 5.098 4.460 0.003 0.000 0.322 143 C C 0.306 175.352 174.990 0.093 0.000 1.398 143 C CA -0.954 58.153 59.018 0.148 0.000 1.339 143 C CB 2.295 30.142 27.740 0.178 0.000 1.668 143 C HN 0.978 nan 8.230 nan 0.000 0.462 144 R N -0.141 120.369 120.500 0.018 0.000 2.310 144 R HA 0.213 4.555 4.340 0.003 0.000 0.199 144 R C -0.250 176.018 176.300 -0.054 0.000 0.891 144 R CA 0.022 56.111 56.100 -0.018 0.000 1.060 144 R CB 0.030 30.300 30.300 -0.049 0.000 1.188 144 R HN 0.866 nan 8.270 nan 0.000 0.607 145 D N 0.870 121.195 120.400 -0.125 0.000 2.339 145 D HA 0.031 4.673 4.640 0.003 0.000 0.245 145 D C 0.886 177.205 176.300 0.032 0.000 1.115 145 D CA 0.110 54.040 54.000 -0.116 0.000 0.917 145 D CB 1.467 42.056 40.800 -0.351 0.000 1.192 145 D HN -0.210 nan 8.370 nan 0.000 0.428 146 K N 1.233 121.658 120.400 0.041 0.000 1.980 146 K HA -0.058 4.264 4.320 0.003 0.000 0.208 146 K C 1.632 178.305 176.600 0.122 0.000 1.043 146 K CA 1.019 57.347 56.287 0.069 0.000 0.938 146 K CB 0.124 32.652 32.500 0.046 0.000 0.724 146 K HN 0.266 nan 8.250 nan 0.000 0.438 147 K N -0.656 119.835 120.400 0.152 0.000 2.127 147 K HA -0.210 4.112 4.320 0.003 0.000 0.208 147 K C 1.905 178.660 176.600 0.259 0.000 1.047 147 K CA 1.793 58.194 56.287 0.189 0.000 0.927 147 K CB -0.197 32.424 32.500 0.202 0.000 0.716 147 K HN 0.269 nan 8.250 nan 0.000 0.450 148 W N 1.381 122.682 121.300 0.001 0.000 2.388 148 W HA -0.086 4.576 4.660 0.003 0.000 0.294 148 W C 2.136 178.652 176.519 -0.006 0.000 1.212 148 W CA 0.700 58.045 57.345 -0.000 0.000 1.271 148 W CB -0.613 28.852 29.460 0.008 0.000 1.126 148 W HN 0.229 nan 8.180 nan 0.000 0.535 149 E N -0.073 120.259 120.200 0.221 0.000 2.058 149 E HA -0.254 4.098 4.350 0.003 0.000 0.194 149 E C 2.096 178.733 176.600 0.062 0.000 0.997 149 E CA 1.944 58.412 56.400 0.113 0.000 0.801 149 E CB -0.373 29.375 29.700 0.079 0.000 0.746 149 E HN 0.150 nan 8.360 nan 0.000 0.450 150 M N 0.149 119.782 119.600 0.056 0.000 2.065 150 M HA -0.152 4.330 4.480 0.003 0.000 0.259 150 M C 2.486 178.785 176.300 -0.001 0.000 1.069 150 M CA 2.055 57.370 55.300 0.025 0.000 1.110 150 M CB -0.764 31.851 32.600 0.025 0.000 1.328 150 M HN 0.163 nan 8.290 nan 0.000 0.405 151 T N 1.526 116.071 114.554 -0.015 0.000 2.737 151 T HA -0.159 4.193 4.350 0.003 0.000 0.269 151 T C 1.885 176.537 174.700 -0.079 0.000 1.040 151 T CA 1.262 63.319 62.100 -0.072 0.000 1.142 151 T CB -0.422 68.358 68.868 -0.147 0.000 0.861 151 T HN 0.280 nan 8.240 nan 0.000 0.456 152 L N 0.121 121.316 121.223 -0.046 0.000 2.044 152 L HA -0.034 4.308 4.340 0.003 0.000 0.205 152 L C 2.716 179.563 176.870 -0.038 0.000 1.075 152 L CA 1.361 56.175 54.840 -0.045 0.000 0.747 152 L CB -0.316 41.747 42.059 0.007 0.000 0.903 152 L HN 0.153 nan 8.230 nan 0.000 0.435 153 K N -0.392 120.000 120.400 -0.013 0.000 2.147 153 K HA -0.228 4.094 4.320 0.003 0.000 0.205 153 K C 2.018 178.609 176.600 -0.014 0.000 1.049 153 K CA 1.290 57.575 56.287 -0.003 0.000 0.936 153 K CB -0.046 32.460 32.500 0.010 0.000 0.722 153 K HN 0.293 nan 8.250 nan 0.000 0.446 154 E N 0.084 120.268 120.200 -0.026 0.000 2.150 154 E HA -0.138 4.214 4.350 0.003 0.000 0.193 154 E C 1.807 178.378 176.600 -0.048 0.000 0.985 154 E CA 0.795 57.175 56.400 -0.033 0.000 0.814 154 E CB 0.083 29.760 29.700 -0.038 0.000 0.752 154 E HN 0.328 nan 8.360 nan 0.000 0.466 155 A N 0.199 122.977 122.820 -0.069 0.000 1.930 155 A HA -0.059 4.263 4.320 0.003 0.000 0.215 155 A C 2.295 179.820 177.584 -0.097 0.000 1.176 155 A CA 0.627 52.608 52.037 -0.094 0.000 0.632 155 A CB -0.244 18.681 19.000 -0.125 0.000 0.819 155 A HN 0.154 nan 8.150 nan 0.000 0.445 156 V N -0.050 119.814 119.914 -0.083 0.000 2.427 156 V HA -0.219 3.903 4.120 0.003 0.000 0.248 156 V C 2.996 179.083 176.094 -0.010 0.000 1.051 156 V CA 1.829 64.090 62.300 -0.064 0.000 1.048 156 V CB -1.027 30.788 31.823 -0.013 0.000 0.666 156 V HN 0.585 nan 8.190 nan 0.000 0.456 157 A N -0.207 122.608 122.820 -0.007 0.000 1.969 157 A HA -0.199 4.123 4.320 0.003 0.000 0.218 157 A C 2.305 179.885 177.584 -0.006 0.000 1.169 157 A CA 1.720 53.759 52.037 0.004 0.000 0.635 157 A CB -0.453 18.547 19.000 0.001 0.000 0.810 157 A HN 0.443 nan 8.150 nan 0.000 0.445 158 R N -0.123 120.362 120.500 -0.025 0.000 2.073 158 R HA -0.031 4.311 4.340 0.003 0.000 0.234 158 R C 1.201 177.488 176.300 -0.022 0.000 1.134 158 R CA 0.787 56.870 56.100 -0.029 0.000 0.952 158 R CB -0.275 29.997 30.300 -0.047 0.000 0.850 158 R HN 0.400 nan 8.270 nan 0.000 0.433 159 R N 0.000 120.483 120.500 -0.028 0.000 2.786 159 R HA 0.000 4.342 4.340 0.003 0.000 0.208 159 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 159 R CB 0.000 30.300 30.300 0.000 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535