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 1vp0_1_T DATA FIRST_RESID 5 DATA SEQUENCE EQTFRNKKQR KQQVKLRKPG FAVAKYVRMS PRKVRLVVDV IRGKSVQDAE DATA SEQUENCE DLLRFIPRSA SEPVAKVLNS AKANALHNDE MLEDRLFVKE AYVDAGPTLK DATA SEQUENCE RLIPRARGSA NIIKKRTSHI TIIVAEKGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.037 0.000 1.382 5 E CA 0.000 56.416 56.400 0.027 0.000 0.976 5 E CB 0.000 29.707 29.700 0.012 0.000 0.812 6 Q N 0.547 120.376 119.800 0.049 0.000 1.937 6 Q HA 0.057 4.397 4.340 -0.000 0.000 0.198 6 Q C 0.847 176.882 176.000 0.059 0.000 0.977 6 Q CA 1.554 57.385 55.803 0.046 0.000 0.836 6 Q CB 0.337 29.100 28.738 0.041 0.000 0.899 6 Q HN 0.259 nan 8.270 nan 0.000 0.437 7 T N -3.516 111.089 114.554 0.085 0.000 2.821 7 T HA 0.524 4.874 4.350 -0.000 0.000 0.306 7 T C -0.542 174.272 174.700 0.190 0.000 1.313 7 T CA -0.776 61.385 62.100 0.102 0.000 1.012 7 T CB 1.704 70.603 68.868 0.052 0.000 1.298 7 T HN 0.244 nan 8.240 nan 0.000 0.502 8 F N -0.033 119.917 119.950 0.000 0.000 1.721 8 F HA 0.391 4.918 4.527 -0.000 0.000 0.252 8 F C 0.217 176.017 175.800 -0.000 0.000 1.228 8 F CA -0.296 57.704 58.000 -0.000 0.000 1.311 8 F CB 0.061 39.060 39.000 -0.001 0.000 1.923 8 F HN 0.511 nan 8.300 nan 0.000 0.231 9 R N 1.918 122.626 120.500 0.348 0.000 2.893 9 R HA 0.191 4.531 4.340 -0.000 0.000 0.279 9 R C -0.345 176.006 176.300 0.084 0.000 1.076 9 R CA 0.645 56.869 56.100 0.206 0.000 1.203 9 R CB -0.318 30.072 30.300 0.149 0.000 1.137 9 R HN 0.366 nan 8.270 nan 0.000 0.541 10 N N 1.057 119.790 118.700 0.055 0.000 2.501 10 N HA -0.175 4.565 4.740 -0.000 0.000 0.291 10 N C -1.222 174.287 175.510 -0.002 0.000 1.304 10 N CA 0.693 53.757 53.050 0.024 0.000 0.686 10 N CB -0.179 38.323 38.487 0.025 0.000 0.924 10 N HN 0.410 nan 8.380 nan 0.000 0.533 11 K N 2.254 122.644 120.400 -0.016 0.000 2.363 11 K HA 0.160 4.480 4.320 -0.000 0.000 0.240 11 K C 0.784 177.369 176.600 -0.025 0.000 1.169 11 K CA -0.207 56.057 56.287 -0.038 0.000 1.131 11 K CB 0.688 33.151 32.500 -0.062 0.000 1.771 11 K HN 0.293 nan 8.250 nan 0.000 0.380 12 K N 0.186 120.577 120.400 -0.016 0.000 2.603 12 K HA 0.097 4.417 4.320 -0.000 0.000 0.216 12 K C 0.425 177.019 176.600 -0.010 0.000 1.562 12 K CA 0.102 56.382 56.287 -0.011 0.000 1.012 12 K CB 1.222 33.719 32.500 -0.005 0.000 1.280 12 K HN 0.329 nan 8.250 nan 0.000 0.620 13 Q N 0.670 120.463 119.800 -0.010 0.000 2.185 13 Q HA 0.314 4.654 4.340 -0.000 0.000 0.225 13 Q C -0.216 175.775 176.000 -0.015 0.000 0.983 13 Q CA -0.530 55.268 55.803 -0.008 0.000 0.950 13 Q CB 1.107 29.843 28.738 -0.002 0.000 1.176 13 Q HN -0.056 nan 8.270 nan 0.000 0.510 14 R N -0.227 120.266 120.500 -0.012 0.000 3.758 14 R HA -0.239 4.101 4.340 -0.000 0.000 0.299 14 R C -0.422 175.867 176.300 -0.018 0.000 1.182 14 R CA 1.635 57.725 56.100 -0.017 0.000 0.809 14 R CB -1.043 29.240 30.300 -0.029 0.000 1.249 14 R HN 0.675 nan 8.270 nan 0.000 0.497 15 K N -3.204 117.188 120.400 -0.013 0.000 3.019 15 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 15 K C 1.155 177.750 176.600 -0.009 0.000 1.680 15 K CA 0.674 56.954 56.287 -0.012 0.000 1.375 15 K CB -0.194 32.298 32.500 -0.014 0.000 1.968 15 K HN 0.105 nan 8.250 nan 0.000 0.624 16 Q N 0.720 120.515 119.800 -0.007 0.000 2.225 16 Q HA 0.245 4.585 4.340 -0.000 0.000 0.193 16 Q C -0.439 175.559 176.000 -0.003 0.000 0.990 16 Q CA 1.026 56.826 55.803 -0.005 0.000 0.841 16 Q CB 0.492 29.229 28.738 -0.003 0.000 0.941 16 Q HN 0.136 nan 8.270 nan 0.000 0.516 17 Q N 0.308 120.107 119.800 -0.002 0.000 2.337 17 Q HA 0.341 4.681 4.340 -0.000 0.000 0.255 17 Q C -0.537 175.464 176.000 0.001 0.000 0.997 17 Q CA 0.167 55.971 55.803 0.001 0.000 0.925 17 Q CB 1.887 30.627 28.738 0.003 0.000 1.212 17 Q HN 0.291 nan 8.270 nan 0.000 0.436 18 V N 1.670 121.585 119.914 0.002 0.000 3.103 18 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 18 V C -0.565 175.532 176.094 0.005 0.000 1.749 18 V CA 0.072 62.374 62.300 0.003 0.000 1.013 18 V CB 0.420 32.243 31.823 0.001 0.000 0.930 18 V HN 0.756 nan 8.190 nan 0.000 0.384 19 K N -0.303 120.099 120.400 0.003 0.000 1.394 19 K HA -0.190 4.130 4.320 -0.000 0.000 0.710 19 K C 0.395 176.998 176.600 0.005 0.000 1.860 19 K CA 1.163 57.453 56.287 0.005 0.000 1.178 19 K CB -1.380 31.125 32.500 0.008 0.000 2.111 19 K HN 0.636 nan 8.250 nan 0.000 0.526 20 L N -1.498 119.729 121.223 0.007 0.000 7.194 20 L HA -0.392 3.948 4.340 -0.000 0.000 0.162 20 L C 1.616 178.487 176.870 0.002 0.000 1.215 20 L CA 1.634 56.479 54.840 0.008 0.000 1.466 20 L CB -0.717 41.351 42.059 0.015 0.000 2.669 20 L HN 0.858 nan 8.230 nan 0.000 1.094 21 R N -0.705 119.797 120.500 0.003 0.000 4.870 21 R HA 0.420 4.760 4.340 -0.000 0.000 0.117 21 R C -0.519 175.788 176.300 0.012 0.000 0.874 21 R CA 0.239 56.334 56.100 -0.009 0.000 0.913 21 R CB 0.341 30.620 30.300 -0.035 0.000 1.441 21 R HN 0.547 nan 8.270 nan 0.000 0.411 22 K N 1.327 121.748 120.400 0.035 0.000 2.530 22 K HA 0.244 4.564 4.320 -0.000 0.000 0.338 22 K C -2.889 173.783 176.600 0.120 0.000 1.340 22 K CA -0.897 55.446 56.287 0.093 0.000 1.096 22 K CB 2.202 34.796 32.500 0.155 0.000 1.398 22 K HN -0.042 nan 8.250 nan 0.000 0.503 23 P HA 0.072 nan 4.420 nan 0.000 0.260 23 P C 0.424 177.788 177.300 0.106 0.000 1.185 23 P CA 0.930 64.078 63.100 0.081 0.000 0.763 23 P CB 0.858 32.591 31.700 0.055 0.000 0.776 24 G N 2.876 111.743 108.800 0.111 0.000 2.545 24 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.211 24 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.211 24 G C -0.568 174.458 174.900 0.211 0.000 1.167 24 G CA -0.470 44.699 45.100 0.114 0.000 1.151 24 G HN 0.569 nan 8.290 nan 0.000 0.581 25 F N -0.201 119.759 119.950 0.016 0.000 2.090 25 F HA 0.136 4.663 4.527 -0.000 0.000 0.451 25 F C 1.101 176.898 175.800 -0.005 0.000 1.213 25 F CA 1.916 59.921 58.000 0.009 0.000 1.457 25 F CB -0.643 38.363 39.000 0.009 0.000 2.319 25 F HN 2.116 nan 8.300 nan 0.000 0.728 26 A N 3.386 126.310 122.820 0.174 0.000 2.599 26 A HA 0.295 4.615 4.320 -0.000 0.000 0.162 26 A C 0.040 177.655 177.584 0.051 0.000 1.654 26 A CA 0.388 52.498 52.037 0.120 0.000 1.214 26 A CB -0.050 18.975 19.000 0.043 0.000 1.505 26 A HN 1.443 nan 8.150 nan 0.000 0.481 27 V N 2.239 122.116 119.914 -0.063 0.000 2.613 27 V HA 0.219 4.339 4.120 -0.000 0.000 0.289 27 V C 1.249 177.271 176.094 -0.120 0.000 0.985 27 V CA 0.980 63.174 62.300 -0.176 0.000 1.181 27 V CB 0.455 32.032 31.823 -0.410 0.000 0.883 27 V HN 0.859 nan 8.190 nan 0.000 0.465 28 A N 6.159 128.918 122.820 -0.102 0.000 2.238 28 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 28 A C 1.010 178.503 177.584 -0.152 0.000 1.177 28 A CA 0.550 52.558 52.037 -0.048 0.000 0.804 28 A CB -0.360 18.661 19.000 0.034 0.000 0.823 28 A HN 1.089 nan 8.150 nan 0.000 0.482 29 K N -4.540 115.671 120.400 -0.315 0.000 1.312 29 K HA -0.307 4.013 4.320 -0.000 0.000 0.723 29 K C 0.379 176.823 176.600 -0.259 0.000 1.921 29 K CA 0.882 56.889 56.287 -0.466 0.000 1.159 29 K CB -1.092 30.982 32.500 -0.710 0.000 2.100 29 K HN 0.499 nan 8.250 nan 0.000 0.497 30 Y N -3.337 116.936 120.300 -0.045 0.000 2.765 30 Y HA -0.477 4.073 4.550 -0.000 0.000 0.475 30 Y C 1.980 177.865 175.900 -0.024 0.000 1.123 30 Y CA 2.158 60.244 58.100 -0.023 0.000 2.832 30 Y CB -2.127 36.320 38.460 -0.022 0.000 1.104 30 Y HN 0.719 nan 8.280 nan 0.000 0.602 31 V N -2.459 117.552 119.914 0.162 0.000 0.516 31 V HA -0.482 3.638 4.120 -0.000 0.000 0.092 31 V C 1.303 177.432 176.094 0.058 0.000 2.243 31 V CA 2.887 65.227 62.300 0.067 0.000 3.573 31 V CB -1.094 30.743 31.823 0.023 0.000 0.862 31 V HN 1.000 nan 8.190 nan 0.000 0.902 32 R N 0.443 120.982 120.500 0.066 0.000 3.246 32 R HA -0.209 4.131 4.340 -0.000 0.000 0.260 32 R C 0.154 176.468 176.300 0.023 0.000 1.034 32 R CA 1.467 57.593 56.100 0.043 0.000 0.691 32 R CB -1.271 29.048 30.300 0.031 0.000 1.186 32 R HN 1.284 nan 8.270 nan 0.000 0.416 33 M N -1.357 118.255 119.600 0.020 0.000 5.650 33 M HA 0.090 4.570 4.480 -0.000 0.000 0.670 33 M C -0.365 175.939 176.300 0.007 0.000 2.410 33 M CA 0.181 55.488 55.300 0.011 0.000 0.292 33 M CB 0.386 32.990 32.600 0.007 0.000 1.452 33 M HN 0.467 nan 8.290 nan 0.000 0.712 34 S N -0.856 114.849 115.700 0.009 0.000 3.279 34 S HA -0.063 4.407 4.470 -0.000 0.000 0.857 34 S C -2.475 172.123 174.600 -0.003 0.000 1.106 34 S CA 0.042 58.245 58.200 0.004 0.000 1.112 34 S CB -1.619 61.584 63.200 0.004 0.000 0.785 34 S HN 0.520 nan 8.310 nan 0.000 0.263 35 P HA 0.099 nan 4.420 nan 0.000 0.251 35 P C 1.191 178.482 177.300 -0.015 0.000 1.251 35 P CA 0.628 63.715 63.100 -0.022 0.000 0.763 35 P CB 0.042 31.724 31.700 -0.029 0.000 1.067 36 R N -0.031 120.465 120.500 -0.006 0.000 2.221 36 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 36 R C 1.750 178.049 176.300 -0.001 0.000 0.956 36 R CA 1.071 57.170 56.100 -0.002 0.000 1.064 36 R CB -0.279 30.022 30.300 0.002 0.000 1.049 36 R HN -0.126 nan 8.270 nan 0.000 0.534 37 K N -0.118 120.281 120.400 -0.002 0.000 2.367 37 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 37 K C 1.101 177.698 176.600 -0.005 0.000 1.027 37 K CA 0.280 56.566 56.287 -0.001 0.000 1.075 37 K CB 0.500 33.000 32.500 0.000 0.000 0.845 37 K HN -0.004 nan 8.250 nan 0.000 0.529 38 V N 1.004 120.913 119.914 -0.009 0.000 2.223 38 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 38 V C 2.248 178.334 176.094 -0.013 0.000 1.045 38 V CA 1.820 64.111 62.300 -0.015 0.000 1.000 38 V CB -0.501 31.306 31.823 -0.027 0.000 0.635 38 V HN 0.285 nan 8.190 nan 0.000 0.445 39 R N 0.112 120.605 120.500 -0.012 0.000 2.185 39 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 39 R C 1.896 178.196 176.300 0.000 0.000 1.159 39 R CA 1.470 57.568 56.100 -0.004 0.000 0.988 39 R CB -1.058 29.243 30.300 0.002 0.000 0.871 39 R HN 0.465 nan 8.270 nan 0.000 0.458 40 L N -0.230 120.993 121.223 -0.000 0.000 2.353 40 L HA -0.040 4.300 4.340 -0.000 0.000 0.220 40 L C 1.064 177.935 176.870 0.001 0.000 1.133 40 L CA 1.281 56.123 54.840 0.002 0.000 0.798 40 L CB 0.193 42.254 42.059 0.002 0.000 0.922 40 L HN 0.180 nan 8.230 nan 0.000 0.445 41 V N -5.070 114.843 119.914 -0.002 0.000 2.988 41 V HA 0.315 4.435 4.120 -0.000 0.000 0.356 41 V C 0.746 176.837 176.094 -0.005 0.000 1.380 41 V CA 0.305 62.603 62.300 -0.004 0.000 1.184 41 V CB 0.109 31.927 31.823 -0.009 0.000 1.204 41 V HN -0.009 nan 8.190 nan 0.000 0.530 42 V N -0.931 118.983 119.914 -0.001 0.000 3.332 42 V HA 0.266 4.386 4.120 -0.000 0.000 0.263 42 V C 1.507 177.607 176.094 0.009 0.000 1.562 42 V CA 0.878 63.179 62.300 0.002 0.000 1.040 42 V CB 0.912 32.736 31.823 0.000 0.000 0.857 42 V HN 0.564 nan 8.190 nan 0.000 0.428 43 D N 0.271 120.676 120.400 0.009 0.000 2.319 43 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 43 D C 1.334 177.641 176.300 0.012 0.000 1.094 43 D CA 0.705 54.712 54.000 0.012 0.000 0.856 43 D CB 0.468 41.275 40.800 0.011 0.000 0.915 43 D HN 0.246 nan 8.370 nan 0.000 0.517 44 V N 0.378 120.298 119.914 0.011 0.000 3.359 44 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 44 V C 1.505 177.607 176.094 0.013 0.000 1.247 44 V CA 0.149 62.456 62.300 0.012 0.000 1.145 44 V CB 0.014 31.843 31.823 0.010 0.000 0.906 44 V HN 0.301 nan 8.190 nan 0.000 0.464 45 I N -0.802 119.775 120.570 0.012 0.000 2.528 45 I HA 0.321 4.491 4.170 -0.000 0.000 0.276 45 I C 0.929 177.059 176.117 0.023 0.000 1.056 45 I CA -0.057 61.251 61.300 0.013 0.000 1.858 45 I CB -0.457 37.547 38.000 0.006 0.000 1.448 45 I HN -0.026 nan 8.210 nan 0.000 0.776 46 R N 2.705 123.221 120.500 0.026 0.000 2.788 46 R HA 0.479 4.819 4.340 -0.000 0.000 0.264 46 R C 0.317 176.645 176.300 0.047 0.000 1.267 46 R CA -0.121 56.000 56.100 0.035 0.000 1.213 46 R CB 0.059 30.376 30.300 0.029 0.000 1.256 46 R HN 0.786 nan 8.270 nan 0.000 0.556 47 G N -0.818 108.008 108.800 0.044 0.000 2.404 47 G HA2 0.218 4.178 3.960 -0.000 0.000 0.298 47 G HA3 0.218 4.178 3.960 -0.000 0.000 0.298 47 G C -1.458 173.456 174.900 0.024 0.000 1.577 47 G CA -1.195 43.934 45.100 0.047 0.000 0.847 47 G HN -0.022 nan 8.290 nan 0.000 0.598 48 K N 0.030 120.437 120.400 0.012 0.000 5.387 48 K HA -0.159 4.161 4.320 -0.000 0.000 0.360 48 K C 0.566 177.155 176.600 -0.019 0.000 0.847 48 K CA 0.975 57.253 56.287 -0.014 0.000 1.065 48 K CB -0.968 31.527 32.500 -0.008 0.000 1.922 48 K HN 1.106 nan 8.250 nan 0.000 0.376 49 S N 1.472 117.152 115.700 -0.034 0.000 2.589 49 S HA 0.118 4.588 4.470 -0.000 0.000 0.306 49 S C 1.106 175.684 174.600 -0.037 0.000 1.221 49 S CA 0.422 58.601 58.200 -0.035 0.000 1.159 49 S CB -0.169 63.005 63.200 -0.044 0.000 0.990 49 S HN 0.495 nan 8.310 nan 0.000 0.514 50 V N 3.850 123.743 119.914 -0.035 0.000 4.654 50 V HA -0.281 3.839 4.120 -0.000 0.000 0.261 50 V C 0.945 177.021 176.094 -0.030 0.000 0.471 50 V CA 2.059 64.335 62.300 -0.039 0.000 0.802 50 V CB -2.860 28.939 31.823 -0.040 0.000 0.768 50 V HN 0.952 nan 8.190 nan 0.000 1.286 51 Q N -0.997 118.789 119.800 -0.023 0.000 2.563 51 Q HA 0.210 4.550 4.340 -0.000 0.000 0.236 51 Q C 0.359 176.359 176.000 -0.000 0.000 0.792 51 Q CA 0.540 56.336 55.803 -0.013 0.000 0.960 51 Q CB 1.020 29.745 28.738 -0.021 0.000 1.304 51 Q HN 0.725 nan 8.270 nan 0.000 0.566 52 D N -0.897 119.502 120.400 -0.002 0.000 3.216 52 D HA 0.349 4.989 4.640 -0.000 0.000 0.348 52 D C -0.277 176.025 176.300 0.003 0.000 1.407 52 D CA 0.254 54.259 54.000 0.009 0.000 0.744 52 D CB 1.495 42.303 40.800 0.012 0.000 1.264 52 D HN 0.193 nan 8.370 nan 0.000 0.543 53 A N 0.229 123.044 122.820 -0.008 0.000 1.780 53 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 53 A C 0.764 178.328 177.584 -0.033 0.000 1.761 53 A CA -0.013 52.014 52.037 -0.015 0.000 1.183 53 A CB 0.834 19.823 19.000 -0.019 0.000 1.162 53 A HN 0.082 nan 8.150 nan 0.000 0.472 54 E N 0.249 120.420 120.200 -0.049 0.000 2.349 54 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 54 E C -0.371 176.174 176.600 -0.091 0.000 1.064 54 E CA 0.311 56.653 56.400 -0.097 0.000 0.886 54 E CB 0.400 30.038 29.700 -0.103 0.000 1.036 54 E HN 0.291 nan 8.360 nan 0.000 0.413 55 D N 1.068 121.349 120.400 -0.198 0.000 2.328 55 D HA -0.274 4.366 4.640 -0.000 0.000 0.167 55 D C 0.878 177.205 176.300 0.045 0.000 1.205 55 D CA 1.448 55.386 54.000 -0.103 0.000 1.128 55 D CB -1.023 39.890 40.800 0.189 0.000 1.157 55 D HN 0.485 nan 8.370 nan 0.000 0.468 56 L N -0.572 120.653 121.223 0.003 0.000 2.477 56 L HA 0.240 4.580 4.340 -0.000 0.000 0.220 56 L C 1.522 178.391 176.870 -0.002 0.000 1.106 56 L CA 0.706 55.557 54.840 0.020 0.000 0.851 56 L CB 0.293 42.359 42.059 0.011 0.000 0.994 56 L HN 0.154 nan 8.230 nan 0.000 0.462 57 L N -1.791 119.406 121.223 -0.044 0.000 3.284 57 L HA 0.257 4.597 4.340 -0.000 0.000 0.294 57 L C 1.756 178.559 176.870 -0.110 0.000 1.183 57 L CA 0.251 55.058 54.840 -0.056 0.000 1.056 57 L CB 0.044 42.073 42.059 -0.051 0.000 1.513 57 L HN 0.022 nan 8.230 nan 0.000 0.601 58 R N 0.054 120.422 120.500 -0.220 0.000 2.055 58 R HA 0.163 4.503 4.340 -0.000 0.000 0.221 58 R C -0.232 175.843 176.300 -0.375 0.000 1.154 58 R CA 1.334 57.185 56.100 -0.415 0.000 0.975 58 R CB -0.283 29.562 30.300 -0.758 0.000 0.869 58 R HN 0.098 nan 8.270 nan 0.000 0.437 59 F N 1.930 121.880 119.950 0.000 0.000 2.335 59 F HA 0.296 4.823 4.527 -0.000 0.000 0.365 59 F C -0.358 175.442 175.800 0.001 0.000 1.122 59 F CA -1.218 56.782 58.000 0.000 0.000 1.151 59 F CB 0.965 39.965 39.000 0.000 0.000 1.282 59 F HN 0.061 nan 8.300 nan 0.000 0.513 60 I N 0.530 121.186 120.570 0.144 0.000 2.841 60 I HA 0.330 4.500 4.170 -0.000 0.000 0.324 60 I C -2.543 173.611 176.117 0.061 0.000 1.483 60 I CA -1.952 59.397 61.300 0.082 0.000 0.835 60 I CB -0.309 37.715 38.000 0.040 0.000 1.771 60 I HN 0.105 nan 8.210 nan 0.000 0.590 61 P HA -0.229 nan 4.420 nan 0.000 0.014 61 P C 0.015 177.335 177.300 0.034 0.000 0.577 61 P CA 1.650 64.779 63.100 0.048 0.000 1.035 61 P CB -0.422 31.300 31.700 0.037 0.000 1.908 62 R N -3.958 116.562 120.500 0.034 0.000 4.091 62 R HA 0.623 4.963 4.340 -0.000 0.000 0.252 62 R C -1.241 175.070 176.300 0.019 0.000 0.962 62 R CA -0.852 55.261 56.100 0.022 0.000 0.763 62 R CB 0.217 30.526 30.300 0.016 0.000 1.819 62 R HN -0.216 nan 8.270 nan 0.000 0.382 63 S N -0.625 115.082 115.700 0.011 0.000 2.774 63 S HA 0.703 5.173 4.470 -0.000 0.000 0.297 63 S C -1.261 173.338 174.600 -0.001 0.000 1.143 63 S CA 0.198 58.401 58.200 0.005 0.000 1.090 63 S CB 1.167 64.370 63.200 0.004 0.000 1.019 63 S HN 0.865 nan 8.310 nan 0.000 0.482 64 A N 3.292 126.108 122.820 -0.007 0.000 3.189 64 A HA 0.535 4.855 4.320 -0.000 0.000 0.213 64 A C 0.285 177.854 177.584 -0.025 0.000 1.205 64 A CA 0.170 52.200 52.037 -0.012 0.000 1.238 64 A CB -0.337 18.658 19.000 -0.007 0.000 1.268 64 A HN 0.719 nan 8.150 nan 0.000 0.785 65 S N -0.603 115.078 115.700 -0.033 0.000 2.761 65 S HA 0.163 4.633 4.470 -0.000 0.000 0.273 65 S C 0.065 174.639 174.600 -0.043 0.000 1.073 65 S CA 0.121 58.290 58.200 -0.053 0.000 1.048 65 S CB 0.111 63.261 63.200 -0.084 0.000 0.955 65 S HN 0.455 nan 8.310 nan 0.000 0.500 66 E N 2.563 122.744 120.200 -0.031 0.000 2.373 66 E HA 0.249 4.599 4.350 -0.000 0.000 0.267 66 E C -2.283 174.307 176.600 -0.017 0.000 1.032 66 E CA -1.730 54.656 56.400 -0.023 0.000 0.889 66 E CB -0.103 29.588 29.700 -0.015 0.000 0.984 66 E HN 0.086 nan 8.360 nan 0.000 0.425 67 P HA -0.227 nan 4.420 nan 0.000 0.014 67 P C -0.087 177.207 177.300 -0.010 0.000 0.564 67 P CA 0.786 63.882 63.100 -0.006 0.000 1.034 67 P CB -0.364 31.337 31.700 0.002 0.000 1.907 68 V N -2.883 117.019 119.914 -0.019 0.000 3.602 68 V HA 0.190 4.310 4.120 -0.000 0.000 0.186 68 V C 1.627 177.704 176.094 -0.029 0.000 1.444 68 V CA 1.080 63.367 62.300 -0.022 0.000 1.221 68 V CB -0.210 31.600 31.823 -0.023 0.000 1.180 68 V HN 0.221 nan 8.190 nan 0.000 0.554 69 A N -1.056 121.743 122.820 -0.035 0.000 2.070 69 A HA 0.224 4.544 4.320 -0.000 0.000 0.202 69 A C 1.736 179.298 177.584 -0.038 0.000 1.277 69 A CA 0.373 52.385 52.037 -0.043 0.000 0.872 69 A CB 0.091 19.054 19.000 -0.062 0.000 0.933 69 A HN 0.211 nan 8.150 nan 0.000 0.475 70 K N 0.324 120.704 120.400 -0.034 0.000 2.442 70 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 70 K C 1.265 177.855 176.600 -0.016 0.000 1.042 70 K CA 1.009 57.280 56.287 -0.027 0.000 0.958 70 K CB 0.128 32.614 32.500 -0.023 0.000 0.766 70 K HN 0.379 nan 8.250 nan 0.000 0.474 71 V N 0.121 120.026 119.914 -0.015 0.000 3.523 71 V HA -0.044 4.076 4.120 -0.000 0.000 0.255 71 V C 1.691 177.778 176.094 -0.013 0.000 1.226 71 V CA 0.227 62.522 62.300 -0.009 0.000 1.092 71 V CB 0.036 31.855 31.823 -0.008 0.000 0.817 71 V HN 0.075 nan 8.190 nan 0.000 0.458 72 L N 2.402 123.613 121.223 -0.020 0.000 2.549 72 L HA -0.018 4.322 4.340 -0.000 0.000 0.229 72 L C 1.456 178.316 176.870 -0.017 0.000 1.158 72 L CA 1.858 56.685 54.840 -0.022 0.000 0.842 72 L CB -0.821 41.223 42.059 -0.026 0.000 0.952 72 L HN 0.714 nan 8.230 nan 0.000 0.452 73 N N -3.664 115.026 118.700 -0.016 0.000 2.299 73 N HA 0.010 4.750 4.740 -0.000 0.000 0.246 73 N C 1.175 176.682 175.510 -0.004 0.000 1.254 73 N CA 0.479 53.521 53.050 -0.013 0.000 0.879 73 N CB 0.225 38.700 38.487 -0.021 0.000 1.214 73 N HN 0.052 nan 8.380 nan 0.000 0.510 74 S N 0.158 115.859 115.700 0.002 0.000 2.496 74 S HA 0.170 4.640 4.470 -0.000 0.000 0.224 74 S C 1.936 176.550 174.600 0.023 0.000 0.996 74 S CA 0.572 58.779 58.200 0.013 0.000 0.927 74 S CB -0.040 63.170 63.200 0.017 0.000 0.774 74 S HN 0.509 nan 8.310 nan 0.000 0.524 75 A N 1.516 124.348 122.820 0.020 0.000 1.897 75 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 75 A C 2.059 179.654 177.584 0.018 0.000 1.181 75 A CA 1.395 53.450 52.037 0.030 0.000 0.620 75 A CB -0.498 18.514 19.000 0.021 0.000 0.821 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 K N 0.416 120.819 120.400 0.004 0.000 2.147 76 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 76 K C 2.011 178.612 176.600 0.002 0.000 1.049 76 K CA 1.250 57.534 56.287 -0.004 0.000 0.936 76 K CB -0.597 31.895 32.500 -0.012 0.000 0.722 76 K HN 0.429 nan 8.250 nan 0.000 0.446 77 A N 0.776 123.601 122.820 0.008 0.000 2.019 77 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 77 A C 1.540 179.135 177.584 0.020 0.000 1.164 77 A CA 1.911 53.957 52.037 0.014 0.000 0.644 77 A CB -0.553 18.455 19.000 0.014 0.000 0.805 77 A HN 0.459 nan 8.150 nan 0.000 0.449 78 N N -0.494 118.219 118.700 0.022 0.000 2.409 78 N HA 0.209 4.949 4.740 -0.000 0.000 0.174 78 N C 1.369 176.889 175.510 0.016 0.000 1.037 78 N CA 0.611 53.676 53.050 0.026 0.000 0.898 78 N CB -0.036 38.473 38.487 0.037 0.000 1.010 78 N HN 0.395 nan 8.380 nan 0.000 0.445 79 A N 0.733 123.555 122.820 0.003 0.000 2.276 79 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 79 A C 1.780 179.334 177.584 -0.050 0.000 1.230 79 A CA -0.028 51.993 52.037 -0.028 0.000 0.844 79 A CB -0.495 18.490 19.000 -0.025 0.000 0.860 79 A HN 0.304 nan 8.150 nan 0.000 0.486 80 L N -1.533 119.686 121.223 -0.007 0.000 1.976 80 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 80 L C 0.839 177.741 176.870 0.053 0.000 1.071 80 L CA 1.477 56.333 54.840 0.027 0.000 0.746 80 L CB 0.074 42.165 42.059 0.052 0.000 0.890 80 L HN 0.595 nan 8.230 nan 0.000 0.432 81 H N -0.742 118.332 119.070 0.006 0.000 5.726 81 H HA 0.113 4.669 4.556 -0.000 0.000 0.782 81 H C -0.633 174.699 175.328 0.006 0.000 1.820 81 H CA 0.004 56.056 56.048 0.006 0.000 1.400 81 H CB -0.258 29.507 29.762 0.004 0.000 4.242 81 H HN 0.442 nan 8.280 nan 0.000 0.668 82 N N -0.029 118.719 118.700 0.079 0.000 2.113 82 N HA -0.006 4.734 4.740 -0.000 0.000 0.236 82 N C 0.005 175.535 175.510 0.032 0.000 1.263 82 N CA -0.010 53.075 53.050 0.058 0.000 0.831 82 N CB 1.753 40.265 38.487 0.041 0.000 1.259 82 N HN 0.297 nan 8.380 nan 0.000 0.469 83 D N 0.686 121.091 120.400 0.008 0.000 2.374 83 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 83 D C 0.284 176.560 176.300 -0.041 0.000 0.991 83 D CA -0.299 53.702 54.000 0.001 0.000 0.960 83 D CB 1.867 42.674 40.800 0.012 0.000 1.284 83 D HN -0.190 nan 8.370 nan 0.000 0.512 84 E N 1.320 121.505 120.200 -0.025 0.000 4.395 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.464 84 E C 0.812 177.369 176.600 -0.071 0.000 1.522 84 E CA -0.038 56.336 56.400 -0.043 0.000 2.845 84 E CB -0.057 29.639 29.700 -0.006 0.000 1.408 84 E HN 0.507 nan 8.360 nan 0.000 0.692 85 M N -2.105 117.468 119.600 -0.046 0.000 7.319 85 M HA -0.286 4.194 4.480 -0.000 0.000 0.127 85 M C 0.226 176.478 176.300 -0.080 0.000 0.480 85 M CA 1.279 56.550 55.300 -0.047 0.000 1.311 85 M CB -1.893 30.686 32.600 -0.035 0.000 0.421 85 M HN 0.562 nan 8.290 nan 0.000 0.549 86 L N -1.731 119.448 121.223 -0.073 0.000 3.146 86 L HA 0.462 4.802 4.340 -0.000 0.000 0.229 86 L C 1.234 178.061 176.870 -0.072 0.000 2.007 86 L CA -0.285 54.511 54.840 -0.074 0.000 2.100 86 L CB 1.089 43.115 42.059 -0.055 0.000 2.137 86 L HN 0.895 nan 8.230 nan 0.000 0.564 87 E N -0.183 119.979 120.200 -0.063 0.000 3.596 87 E HA -0.035 4.315 4.350 -0.000 0.000 0.188 87 E C -0.348 176.207 176.600 -0.074 0.000 1.232 87 E CA -0.031 56.334 56.400 -0.058 0.000 1.460 87 E CB 0.658 30.337 29.700 -0.036 0.000 1.513 87 E HN 0.544 nan 8.360 nan 0.000 0.530 88 D N 1.363 121.724 120.400 -0.065 0.000 2.801 88 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 88 D C 0.096 176.332 176.300 -0.107 0.000 1.128 88 D CA 0.294 54.249 54.000 -0.075 0.000 1.003 88 D CB 0.037 40.809 40.800 -0.048 0.000 1.110 88 D HN 0.089 nan 8.370 nan 0.000 0.477 89 R N 0.721 121.124 120.500 -0.161 0.000 3.960 89 R HA 0.289 4.629 4.340 -0.000 0.000 0.136 89 R C -1.089 174.987 176.300 -0.373 0.000 0.728 89 R CA -0.497 55.454 56.100 -0.248 0.000 0.486 89 R CB 0.206 30.422 30.300 -0.141 0.000 1.444 89 R HN 0.056 nan 8.270 nan 0.000 0.337 90 L N 0.415 121.444 121.223 -0.324 0.000 0.588 90 L HA -0.243 4.097 4.340 -0.000 0.000 0.356 90 L C -0.356 176.227 176.870 -0.478 0.000 1.005 90 L CA 1.007 55.694 54.840 -0.255 0.000 1.223 90 L CB -1.026 40.940 42.059 -0.156 0.000 0.021 90 L HN 0.816 nan 8.230 nan 0.000 0.093 91 F N -0.241 119.706 119.950 -0.005 0.000 1.975 91 F HA 0.300 4.827 4.527 -0.000 0.000 0.259 91 F C 0.837 176.635 175.800 -0.003 0.000 1.011 91 F CA 0.686 58.683 58.000 -0.004 0.000 1.196 91 F CB 0.218 39.217 39.000 -0.003 0.000 1.427 91 F HN 0.217 nan 8.300 nan 0.000 0.669 92 V N 2.921 122.962 119.914 0.212 0.000 3.559 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.476 92 V C 0.816 176.972 176.094 0.103 0.000 0.682 92 V CA 0.045 62.412 62.300 0.112 0.000 1.988 92 V CB -1.253 30.614 31.823 0.073 0.000 2.423 92 V HN 0.433 nan 8.190 nan 0.000 0.500 93 K N 2.541 122.977 120.400 0.060 0.000 1.991 93 K HA -0.113 4.207 4.320 -0.000 0.000 0.212 93 K C 1.160 177.771 176.600 0.019 0.000 1.049 93 K CA 2.288 58.585 56.287 0.016 0.000 0.932 93 K CB 0.264 32.757 32.500 -0.011 0.000 0.717 93 K HN 0.888 nan 8.250 nan 0.000 0.441 94 E N -2.056 118.160 120.200 0.027 0.000 4.380 94 E HA 0.582 4.932 4.350 -0.000 0.000 0.137 94 E C -1.540 175.087 176.600 0.044 0.000 1.142 94 E CA -0.785 55.633 56.400 0.030 0.000 0.794 94 E CB 1.365 31.078 29.700 0.021 0.000 1.904 94 E HN 0.126 nan 8.360 nan 0.000 0.423 95 A N 0.285 123.142 122.820 0.062 0.000 2.583 95 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 95 A C -2.216 175.458 177.584 0.149 0.000 1.055 95 A CA -0.483 51.601 52.037 0.078 0.000 0.714 95 A CB 0.862 19.887 19.000 0.042 0.000 1.277 95 A HN 0.578 nan 8.150 nan 0.000 0.406 96 Y N 0.779 121.066 120.300 -0.021 0.000 2.521 96 Y HA 0.636 5.186 4.550 -0.000 0.000 0.326 96 Y C -1.065 174.818 175.900 -0.028 0.000 1.176 96 Y CA -0.384 57.699 58.100 -0.029 0.000 1.079 96 Y CB 1.029 39.463 38.460 -0.042 0.000 1.341 96 Y HN 1.847 nan 8.280 nan 0.000 0.456 97 V N 0.655 120.129 119.914 -0.734 0.000 3.103 97 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 97 V C -1.512 174.259 176.094 -0.539 0.000 1.322 97 V CA -0.453 61.413 62.300 -0.723 0.000 1.063 97 V CB 2.209 33.875 31.823 -0.262 0.000 1.090 97 V HN 0.946 nan 8.190 nan 0.000 0.462 98 D N -1.273 118.921 120.400 -0.344 0.000 2.838 98 D HA 0.737 5.377 4.640 -0.000 0.000 0.334 98 D C 0.016 176.269 176.300 -0.078 0.000 1.315 98 D CA 0.239 54.130 54.000 -0.181 0.000 0.917 98 D CB 2.007 42.682 40.800 -0.207 0.000 1.435 98 D HN 0.985 nan 8.370 nan 0.000 0.517 99 A N -0.598 122.197 122.820 -0.043 0.000 2.896 99 A HA 0.862 5.182 4.320 -0.000 0.000 0.232 99 A C 0.445 178.037 177.584 0.013 0.000 1.809 99 A CA 0.736 52.770 52.037 -0.005 0.000 0.855 99 A CB 0.167 19.167 19.000 -0.000 0.000 1.773 99 A HN 0.709 nan 8.150 nan 0.000 0.644 100 G N -2.763 106.050 108.800 0.021 0.000 2.320 100 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 100 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 100 G C -3.350 171.571 174.900 0.035 0.000 1.306 100 G CA -0.601 44.515 45.100 0.026 0.000 0.836 100 G HN 0.527 nan 8.290 nan 0.000 0.517 101 P HA 0.254 nan 4.420 nan 0.000 0.261 101 P C 0.421 177.769 177.300 0.079 0.000 1.183 101 P CA 0.585 63.721 63.100 0.060 0.000 0.761 101 P CB 0.803 32.548 31.700 0.074 0.000 0.785 102 T N 0.995 115.583 114.554 0.058 0.000 2.708 102 T HA 0.763 5.113 4.350 -0.000 0.000 0.256 102 T C -0.945 173.781 174.700 0.043 0.000 0.946 102 T CA -0.797 61.334 62.100 0.052 0.000 1.039 102 T CB 0.759 69.649 68.868 0.037 0.000 1.557 102 T HN 0.210 nan 8.240 nan 0.000 0.576 103 L N 0.400 121.642 121.223 0.031 0.000 2.737 103 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 103 L C -1.077 175.803 176.870 0.016 0.000 0.949 103 L CA -0.517 54.336 54.840 0.023 0.000 0.952 103 L CB 1.464 43.535 42.059 0.020 0.000 1.337 103 L HN 0.725 nan 8.230 nan 0.000 0.430 104 K N 4.733 125.141 120.400 0.014 0.000 2.437 104 K HA 0.124 4.444 4.320 -0.000 0.000 0.277 104 K C 0.260 176.864 176.600 0.008 0.000 1.073 104 K CA 0.199 56.492 56.287 0.010 0.000 1.105 104 K CB 0.598 33.103 32.500 0.009 0.000 0.881 104 K HN 0.516 nan 8.250 nan 0.000 0.475 105 R N 1.911 122.415 120.500 0.006 0.000 3.372 105 R HA 0.177 4.517 4.340 -0.000 0.000 0.150 105 R C 0.133 176.435 176.300 0.003 0.000 0.739 105 R CA -0.242 55.860 56.100 0.004 0.000 1.041 105 R CB -0.668 29.633 30.300 0.003 0.000 1.530 105 R HN 0.494 nan 8.270 nan 0.000 0.534 106 L N 0.461 121.687 121.223 0.004 0.000 1.697 106 L HA -0.218 4.122 4.340 -0.000 0.000 0.351 106 L C 0.009 176.880 176.870 0.002 0.000 1.100 106 L CA 1.430 56.272 54.840 0.003 0.000 1.229 106 L CB -0.522 41.539 42.059 0.003 0.000 0.585 106 L HN 0.467 nan 8.230 nan 0.000 0.258 107 I N -0.277 120.294 120.570 0.002 0.000 2.623 107 I HA 0.333 4.503 4.170 -0.000 0.000 0.265 107 I C -2.273 173.845 176.117 0.001 0.000 1.365 107 I CA -1.165 60.136 61.300 0.001 0.000 1.203 107 I CB 1.127 39.127 38.000 0.001 0.000 1.522 107 I HN 0.578 nan 8.210 nan 0.000 0.442 108 P HA -0.061 nan 4.420 nan 0.000 0.267 108 P C -0.174 177.127 177.300 0.001 0.000 1.158 108 P CA 0.316 63.417 63.100 0.002 0.000 0.756 108 P CB 0.556 32.257 31.700 0.001 0.000 0.766 109 R N 2.550 123.051 120.500 0.002 0.000 1.864 109 R HA 0.621 4.961 4.340 -0.000 0.000 0.174 109 R C 0.671 176.971 176.300 0.001 0.000 1.773 109 R CA 1.291 57.392 56.100 0.002 0.000 1.381 109 R CB -0.416 29.885 30.300 0.002 0.000 1.066 109 R HN 0.543 nan 8.270 nan 0.000 0.482 110 A N -1.047 121.774 122.820 0.001 0.000 1.936 110 A HA 0.481 4.801 4.320 -0.000 0.000 0.162 110 A C -0.761 176.824 177.584 0.001 0.000 1.462 110 A CA -0.449 51.589 52.037 0.001 0.000 2.725 110 A CB -0.231 18.770 19.000 0.001 0.000 3.017 110 A HN 0.169 nan 8.150 nan 0.000 1.262 111 R N 0.061 120.562 120.500 0.001 0.000 2.971 111 R HA 0.422 4.762 4.340 -0.000 0.000 0.278 111 R C 1.185 177.486 176.300 0.002 0.000 1.022 111 R CA 1.826 57.927 56.100 0.001 0.000 1.187 111 R CB -0.836 29.465 30.300 0.001 0.000 1.126 111 R HN 2.243 nan 8.270 nan 0.000 0.510 112 G N -0.668 108.133 108.800 0.001 0.000 2.512 112 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.240 112 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.240 112 G C 0.501 175.402 174.900 0.002 0.000 1.246 112 G CA 0.132 45.233 45.100 0.002 0.000 0.919 112 G HN 0.460 nan 8.290 nan 0.000 0.577 113 S N -0.076 115.626 115.700 0.002 0.000 2.566 113 S HA 0.663 5.133 4.470 -0.000 0.000 0.234 113 S C 0.714 175.315 174.600 0.002 0.000 1.075 113 S CA 1.847 60.048 58.200 0.002 0.000 0.926 113 S CB 0.505 63.706 63.200 0.002 0.000 0.811 113 S HN 2.131 nan 8.310 nan 0.000 0.518 114 A N 1.426 124.247 122.820 0.002 0.000 2.599 114 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 114 A C -1.623 175.963 177.584 0.002 0.000 1.055 114 A CA -0.731 51.308 52.037 0.002 0.000 0.683 114 A CB 0.807 19.808 19.000 0.002 0.000 1.278 114 A HN 0.138 nan 8.150 nan 0.000 0.412 115 N N 1.172 119.874 118.700 0.003 0.000 2.443 115 N HA 0.547 5.287 4.740 -0.000 0.000 0.295 115 N C -1.353 174.159 175.510 0.003 0.000 1.076 115 N CA -0.289 52.763 53.050 0.003 0.000 0.919 115 N CB 0.958 39.447 38.487 0.003 0.000 1.176 115 N HN 0.482 nan 8.380 nan 0.000 0.487 116 I N 5.546 126.119 120.570 0.004 0.000 2.521 116 I HA 0.278 4.448 4.170 -0.000 0.000 0.277 116 I C 0.432 176.552 176.117 0.005 0.000 1.054 116 I CA -0.514 60.789 61.300 0.004 0.000 1.117 116 I CB 0.582 38.584 38.000 0.004 0.000 1.217 116 I HN 0.522 nan 8.210 nan 0.000 0.469 117 I N 3.568 124.141 120.570 0.005 0.000 3.474 117 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 117 I C -0.569 175.552 176.117 0.007 0.000 1.185 117 I CA -0.722 60.582 61.300 0.006 0.000 1.003 117 I CB 1.926 39.929 38.000 0.005 0.000 1.327 117 I HN 0.152 nan 8.210 nan 0.000 0.541 118 K N 1.543 121.948 120.400 0.008 0.000 2.550 118 K HA 0.240 4.560 4.320 -0.000 0.000 0.252 118 K C -0.368 176.239 176.600 0.011 0.000 0.943 118 K CA -0.782 55.511 56.287 0.011 0.000 0.806 118 K CB 2.130 34.636 32.500 0.011 0.000 1.289 118 K HN 0.539 nan 8.250 nan 0.000 0.435 119 K N 1.547 121.955 120.400 0.013 0.000 2.209 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 119 K C 0.021 176.631 176.600 0.018 0.000 1.048 119 K CA 1.050 57.346 56.287 0.014 0.000 0.940 119 K CB -0.066 32.443 32.500 0.015 0.000 0.729 119 K HN 0.706 nan 8.250 nan 0.000 0.451 120 R N -1.673 118.840 120.500 0.021 0.000 1.052 120 R HA -0.187 4.153 4.340 -0.000 0.000 0.427 120 R C -0.988 175.332 176.300 0.032 0.000 1.365 120 R CA 1.118 57.232 56.100 0.023 0.000 1.346 120 R CB -1.116 29.194 30.300 0.016 0.000 3.713 120 R HN 0.358 nan 8.270 nan 0.000 0.503 121 T N 0.658 115.233 114.554 0.035 0.000 2.693 121 T HA 0.594 4.944 4.350 -0.000 0.000 0.304 121 T C -1.171 173.551 174.700 0.037 0.000 1.471 121 T CA 0.183 62.313 62.100 0.049 0.000 0.993 121 T CB 1.775 70.692 68.868 0.081 0.000 1.554 121 T HN 0.633 nan 8.240 nan 0.000 0.496 122 S N -0.581 115.144 115.700 0.041 0.000 4.163 122 S HA 0.666 5.136 4.470 -0.000 0.000 0.246 122 S C -1.791 172.845 174.600 0.060 0.000 1.069 122 S CA -0.206 58.012 58.200 0.030 0.000 1.544 122 S CB 1.026 64.233 63.200 0.012 0.000 1.166 122 S HN 0.917 nan 8.310 nan 0.000 0.747 123 H N 0.735 119.741 119.070 -0.107 0.000 3.455 123 H HA 0.239 4.795 4.556 -0.000 0.000 0.351 123 H C -0.049 175.179 175.328 -0.167 0.000 1.554 123 H CA -0.303 55.656 56.048 -0.147 0.000 1.639 123 H CB 0.334 29.993 29.762 -0.172 0.000 2.324 123 H HN 0.491 nan 8.280 nan 0.000 0.399 124 I N 3.518 124.002 120.570 -0.143 0.000 2.163 124 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 124 I C 0.103 176.170 176.117 -0.083 0.000 1.085 124 I CA 2.359 63.599 61.300 -0.099 0.000 1.347 124 I CB -0.089 37.850 38.000 -0.101 0.000 1.044 124 I HN 0.871 nan 8.210 nan 0.000 0.408 125 T N 1.938 116.411 114.554 -0.136 0.000 0.690 125 T HA -0.163 4.187 4.350 -0.000 0.000 0.758 125 T C -0.449 174.192 174.700 -0.099 0.000 0.990 125 T CA 0.854 62.896 62.100 -0.097 0.000 3.999 125 T CB -1.458 67.377 68.868 -0.055 0.000 2.259 125 T HN 0.326 nan 8.240 nan 0.000 0.391 126 I N 4.716 125.210 120.570 -0.127 0.000 2.531 126 I HA 0.568 4.738 4.170 -0.000 0.000 0.283 126 I C -0.409 175.663 176.117 -0.074 0.000 1.083 126 I CA -0.726 60.529 61.300 -0.075 0.000 1.071 126 I CB 1.537 39.505 38.000 -0.054 0.000 1.210 126 I HN 0.539 nan 8.210 nan 0.000 0.450 127 I N 7.716 128.261 120.570 -0.041 0.000 2.865 127 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 127 I C -1.195 174.932 176.117 0.017 0.000 1.140 127 I CA -0.812 60.477 61.300 -0.018 0.000 1.021 127 I CB 2.621 40.602 38.000 -0.033 0.000 1.233 127 I HN 0.299 nan 8.210 nan 0.000 0.427 128 V N 4.305 124.238 119.914 0.032 0.000 2.670 128 V HA 0.802 4.922 4.120 -0.000 0.000 0.258 128 V C -0.240 175.884 176.094 0.049 0.000 0.906 128 V CA 0.159 62.484 62.300 0.042 0.000 0.887 128 V CB -0.058 31.779 31.823 0.023 0.000 1.059 128 V HN 0.908 nan 8.190 nan 0.000 0.484 129 A N 2.176 125.032 122.820 0.061 0.000 2.446 129 A HA 0.636 4.956 4.320 -0.000 0.000 0.199 129 A C 0.464 178.090 177.584 0.070 0.000 1.677 129 A CA -0.166 51.906 52.037 0.059 0.000 1.600 129 A CB 0.120 19.152 19.000 0.054 0.000 1.583 129 A HN 0.507 nan 8.150 nan 0.000 0.551 130 E N 2.364 122.596 120.200 0.053 0.000 2.395 130 E HA 0.024 4.374 4.350 -0.000 0.000 0.237 130 E C -0.400 176.228 176.600 0.047 0.000 1.254 130 E CA 0.370 56.796 56.400 0.043 0.000 0.965 130 E CB -0.505 29.208 29.700 0.021 0.000 1.068 130 E HN 0.435 nan 8.360 nan 0.000 0.471 131 K N 0.321 120.776 120.400 0.091 0.000 2.140 131 K HA 0.475 4.795 4.320 -0.000 0.000 0.237 131 K C 1.098 177.687 176.600 -0.019 0.000 1.045 131 K CA -0.413 55.946 56.287 0.120 0.000 0.896 131 K CB 0.303 33.013 32.500 0.350 0.000 1.122 131 K HN 0.112 nan 8.250 nan 0.000 0.503 132 G N -0.605 108.112 108.800 -0.140 0.000 2.534 132 G HA2 0.082 4.042 3.960 -0.000 0.000 0.220 132 G HA3 0.082 4.042 3.960 -0.000 0.000 0.220 132 G C -0.247 174.661 174.900 0.013 0.000 1.699 132 G CA -0.368 44.616 45.100 -0.193 0.000 0.769 132 G HN 0.556 nan 8.290 nan 0.000 0.632 133 N N 0.833 119.610 118.700 0.129 0.000 2.483 133 N HA 0.387 5.127 4.740 -0.000 0.000 0.269 133 N C -0.398 175.280 175.510 0.281 0.000 1.209 133 N CA 0.090 53.286 53.050 0.243 0.000 0.969 133 N CB 1.841 40.530 38.487 0.336 0.000 1.173 133 N HN 0.133 nan 8.380 nan 0.000 0.475 134 K N 0.000 120.489 120.400 0.149 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.342 56.287 0.091 0.000 0.838 134 K CB 0.000 32.541 32.500 0.068 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543