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 1xeo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 V N 3.680 123.611 119.914 0.028 0.000 2.488 2 V HA 0.347 4.463 4.120 -0.008 0.000 0.277 2 V C 0.061 176.160 176.094 0.009 0.000 1.046 2 V CA -0.144 62.172 62.300 0.026 0.000 0.986 2 V CB 0.334 32.176 31.823 0.031 0.000 0.989 2 V HN 0.659 nan 8.190 nan 0.000 0.475 3 L N 3.916 125.138 121.223 -0.001 0.000 2.387 3 L HA 0.513 4.848 4.340 -0.008 0.000 0.266 3 L C 0.275 177.133 176.870 -0.020 0.000 1.059 3 L CA -0.564 54.267 54.840 -0.015 0.000 0.801 3 L CB 1.072 43.114 42.059 -0.028 0.000 1.223 3 L HN 0.579 nan 8.230 nan 0.000 0.456 4 Q N 0.869 120.651 119.800 -0.030 0.000 2.286 4 Q HA 0.306 4.641 4.340 -0.008 0.000 0.257 4 Q C -1.231 174.739 176.000 -0.049 0.000 0.941 4 Q CA -0.477 55.301 55.803 -0.043 0.000 0.912 4 Q CB 1.422 30.128 28.738 -0.053 0.000 1.192 4 Q HN 0.411 nan 8.270 nan 0.000 0.410 5 V N 6.034 125.922 119.914 -0.044 0.000 2.407 5 V HA 0.219 4.335 4.120 -0.008 0.000 0.278 5 V C 0.287 176.356 176.094 -0.043 0.000 1.037 5 V CA -0.530 61.760 62.300 -0.016 0.000 0.900 5 V CB 1.022 32.877 31.823 0.054 0.000 0.983 5 V HN 0.763 nan 8.190 nan 0.000 0.459 6 L N 5.501 126.718 121.223 -0.011 0.000 2.461 6 L HA 0.345 4.680 4.340 -0.008 0.000 0.272 6 L C 0.214 177.184 176.870 0.166 0.000 1.197 6 L CA 0.086 54.927 54.840 0.002 0.000 0.836 6 L CB 0.047 42.122 42.059 0.026 0.000 1.105 6 L HN 0.649 nan 8.230 nan 0.000 0.477 7 H N 2.000 121.078 119.070 0.013 0.000 2.569 7 H HA 0.429 4.980 4.556 -0.009 0.000 0.357 7 H C -0.144 175.192 175.328 0.013 0.000 1.153 7 H CA -1.220 54.839 56.048 0.019 0.000 1.193 7 H CB 2.176 31.948 29.762 0.018 0.000 1.602 7 H HN 0.522 nan 8.280 nan 0.000 0.523 8 I N 1.017 121.666 120.570 0.131 0.000 2.892 8 I HA 0.090 4.255 4.170 -0.008 0.000 0.287 8 I C -1.836 174.319 176.117 0.063 0.000 1.205 8 I CA -1.572 59.762 61.300 0.058 0.000 1.409 8 I CB 0.424 38.424 38.000 -0.000 0.000 1.367 8 I HN 0.481 nan 8.210 nan 0.000 0.597 9 P HA 0.074 nan 4.420 nan 0.000 0.243 9 P C -0.360 176.949 177.300 0.014 0.000 1.672 9 P CA -0.106 63.002 63.100 0.013 0.000 1.000 9 P CB -0.163 31.538 31.700 0.001 0.000 1.562 10 D N 1.694 122.111 120.400 0.028 0.000 2.520 10 D HA -0.070 4.565 4.640 -0.008 0.000 0.243 10 D C 1.157 177.465 176.300 0.014 0.000 1.160 10 D CA 0.435 54.449 54.000 0.023 0.000 0.877 10 D CB 0.853 41.674 40.800 0.035 0.000 1.150 10 D HN 0.054 nan 8.370 nan 0.000 0.494 11 E N 3.596 123.796 120.200 0.001 0.000 2.338 11 E HA -0.133 4.212 4.350 -0.008 0.000 0.197 11 E C 1.729 178.318 176.600 -0.019 0.000 1.007 11 E CA 0.452 56.844 56.400 -0.013 0.000 0.849 11 E CB 0.086 29.773 29.700 -0.023 0.000 0.774 11 E HN 0.533 nan 8.360 nan 0.000 0.506 12 R N 0.162 120.661 120.500 -0.002 0.000 2.193 12 R HA -0.003 4.333 4.340 -0.008 0.000 0.229 12 R C 2.219 178.559 176.300 0.066 0.000 1.110 12 R CA 0.473 56.575 56.100 0.004 0.000 0.988 12 R CB -0.197 30.149 30.300 0.076 0.000 0.871 12 R HN 0.144 nan 8.270 nan 0.000 0.458 13 L N 0.367 121.630 121.223 0.067 0.000 2.551 13 L HA -0.054 4.282 4.340 -0.008 0.000 0.228 13 L C 1.530 178.441 176.870 0.068 0.000 1.153 13 L CA 0.633 55.528 54.840 0.092 0.000 0.851 13 L CB -0.007 42.103 42.059 0.085 0.000 0.959 13 L HN 0.039 nan 8.230 nan 0.000 0.451 14 R N 0.035 120.545 120.500 0.016 0.000 2.393 14 R HA 0.190 4.525 4.340 -0.008 0.000 0.244 14 R C 0.061 176.343 176.300 -0.031 0.000 0.920 14 R CA 0.030 56.124 56.100 -0.009 0.000 1.076 14 R CB -0.106 30.177 30.300 -0.028 0.000 1.119 14 R HN 0.264 nan 8.270 nan 0.000 0.524 15 K N 0.822 121.191 120.400 -0.053 0.000 2.185 15 K HA 0.263 4.578 4.320 -0.008 0.000 0.271 15 K C -0.215 176.375 176.600 -0.017 0.000 1.013 15 K CA -0.360 55.858 56.287 -0.115 0.000 0.943 15 K CB 1.874 34.144 32.500 -0.384 0.000 0.998 15 K HN -0.256 nan 8.250 nan 0.000 0.468 16 V N 2.997 122.898 119.914 -0.021 0.000 2.385 16 V HA 0.163 4.278 4.120 -0.008 0.000 0.269 16 V C 0.281 176.402 176.094 0.045 0.000 1.043 16 V CA -0.662 61.648 62.300 0.017 0.000 0.906 16 V CB 0.791 32.613 31.823 -0.001 0.000 0.995 16 V HN 0.882 nan 8.190 nan 0.000 0.467 17 A N 6.094 128.963 122.820 0.082 0.000 2.462 17 A HA 0.416 4.731 4.320 -0.008 0.000 0.243 17 A C 0.449 178.067 177.584 0.056 0.000 1.076 17 A CA -0.349 51.746 52.037 0.097 0.000 0.773 17 A CB 0.143 19.193 19.000 0.085 0.000 1.010 17 A HN 0.941 nan 8.150 nan 0.000 0.493 18 K N 2.038 122.472 120.400 0.057 0.000 2.098 18 K HA 0.573 4.888 4.320 -0.008 0.000 0.257 18 K C -2.947 173.669 176.600 0.027 0.000 0.999 18 K CA -1.708 54.599 56.287 0.034 0.000 0.924 18 K CB 0.339 32.859 32.500 0.033 0.000 1.028 18 K HN 0.282 nan 8.250 nan 0.000 0.466 19 P HA -0.016 nan 4.420 nan 0.000 0.271 19 P C -0.694 176.615 177.300 0.015 0.000 1.218 19 P CA -0.500 62.608 63.100 0.014 0.000 0.780 19 P CB 0.655 32.361 31.700 0.009 0.000 0.901 20 V N 4.008 123.931 119.914 0.014 0.000 2.572 20 V HA -0.032 4.083 4.120 -0.008 0.000 0.291 20 V C 1.667 177.769 176.094 0.014 0.000 1.039 20 V CA 0.557 62.866 62.300 0.015 0.000 1.055 20 V CB 0.365 32.198 31.823 0.017 0.000 0.969 20 V HN 0.596 nan 8.190 nan 0.000 0.482 21 E N 3.019 123.227 120.200 0.014 0.000 2.076 21 E HA 0.003 4.348 4.350 -0.008 0.000 0.190 21 E C 0.705 177.313 176.600 0.014 0.000 0.979 21 E CA 0.711 57.118 56.400 0.013 0.000 0.807 21 E CB 0.461 30.168 29.700 0.012 0.000 0.761 21 E HN 0.821 nan 8.360 nan 0.000 0.454 22 E N -0.237 119.973 120.200 0.016 0.000 2.335 22 E HA 0.240 4.585 4.350 -0.008 0.000 0.280 22 E C -1.431 175.182 176.600 0.022 0.000 0.918 22 E CA -0.333 56.078 56.400 0.018 0.000 0.765 22 E CB 2.171 31.881 29.700 0.016 0.000 1.218 22 E HN -0.255 nan 8.360 nan 0.000 0.425 23 V N 5.263 125.193 119.914 0.027 0.000 2.338 23 V HA 0.172 4.287 4.120 -0.008 0.000 0.255 23 V C 0.016 176.127 176.094 0.028 0.000 1.082 23 V CA -0.308 62.011 62.300 0.032 0.000 0.951 23 V CB -0.752 31.097 31.823 0.043 0.000 1.102 23 V HN 0.575 nan 8.190 nan 0.000 0.489 24 N N 4.336 123.051 118.700 0.024 0.000 2.906 24 N HA 0.613 5.348 4.740 -0.008 0.000 0.327 24 N C 1.077 176.600 175.510 0.022 0.000 1.344 24 N CA -0.273 52.790 53.050 0.021 0.000 0.823 24 N CB 0.954 39.451 38.487 0.017 0.000 1.351 24 N HN 0.234 nan 8.380 nan 0.000 0.604 25 A N -0.698 122.134 122.820 0.019 0.000 1.940 25 A HA -0.198 4.117 4.320 -0.008 0.000 0.219 25 A C 1.938 179.534 177.584 0.020 0.000 1.176 25 A CA 2.087 54.135 52.037 0.019 0.000 0.631 25 A CB -1.102 17.907 19.000 0.016 0.000 0.814 25 A HN 0.831 nan 8.150 nan 0.000 0.446 26 E N 0.282 120.492 120.200 0.017 0.000 2.051 26 E HA -0.160 4.185 4.350 -0.008 0.000 0.192 26 E C 1.708 178.317 176.600 0.016 0.000 0.991 26 E CA 1.434 57.842 56.400 0.014 0.000 0.799 26 E CB -0.271 29.435 29.700 0.011 0.000 0.748 26 E HN 0.455 nan 8.360 nan 0.000 0.449 27 I N 0.996 121.577 120.570 0.018 0.000 2.315 27 I HA -0.221 3.945 4.170 -0.008 0.000 0.248 27 I C 2.280 178.416 176.117 0.031 0.000 1.117 27 I CA 1.356 62.668 61.300 0.021 0.000 1.404 27 I CB -1.273 36.741 38.000 0.024 0.000 1.071 27 I HN 0.320 nan 8.210 nan 0.000 0.419 28 Q N 0.127 119.948 119.800 0.036 0.000 2.124 28 Q HA -0.165 4.170 4.340 -0.008 0.000 0.202 28 Q C 2.385 178.415 176.000 0.050 0.000 0.977 28 Q CA 1.187 57.019 55.803 0.048 0.000 0.850 28 Q CB -0.134 28.629 28.738 0.042 0.000 0.901 28 Q HN 0.470 nan 8.270 nan 0.000 0.429 29 R N 0.308 120.830 120.500 0.036 0.000 2.081 29 R HA -0.087 4.248 4.340 -0.008 0.000 0.235 29 R C 2.254 178.575 176.300 0.034 0.000 1.131 29 R CA 1.103 57.224 56.100 0.035 0.000 0.960 29 R CB -0.246 30.068 30.300 0.023 0.000 0.856 29 R HN 0.273 nan 8.270 nan 0.000 0.436 30 I N 0.152 120.735 120.570 0.022 0.000 2.226 30 I HA -0.266 3.899 4.170 -0.008 0.000 0.245 30 I C 2.247 178.371 176.117 0.012 0.000 1.100 30 I CA 1.094 62.397 61.300 0.005 0.000 1.374 30 I CB -0.208 37.786 38.000 -0.010 0.000 1.057 30 I HN -0.016 nan 8.210 nan 0.000 0.413 31 V N 0.886 120.823 119.914 0.038 0.000 2.343 31 V HA -0.300 3.816 4.120 -0.008 0.000 0.247 31 V C 2.038 178.226 176.094 0.158 0.000 1.051 31 V CA 2.062 64.403 62.300 0.068 0.000 1.036 31 V CB -0.660 31.236 31.823 0.122 0.000 0.654 31 V HN 0.413 nan 8.190 nan 0.000 0.451 32 D N -0.139 120.356 120.400 0.159 0.000 2.144 32 D HA -0.145 4.490 4.640 -0.008 0.000 0.199 32 D C 1.881 178.274 176.300 0.154 0.000 0.984 32 D CA 1.272 55.385 54.000 0.189 0.000 0.834 32 D CB -0.358 40.512 40.800 0.116 0.000 0.955 32 D HN 0.406 nan 8.370 nan 0.000 0.465 33 D N -0.160 120.290 120.400 0.084 0.000 2.178 33 D HA -0.038 4.597 4.640 -0.008 0.000 0.202 33 D C 2.146 178.465 176.300 0.031 0.000 0.974 33 D CA 0.467 54.500 54.000 0.055 0.000 0.841 33 D CB -0.141 40.673 40.800 0.023 0.000 0.953 33 D HN 0.234 nan 8.370 nan 0.000 0.478 34 M N -0.752 118.840 119.600 -0.013 0.000 2.132 34 M HA -0.097 4.378 4.480 -0.008 0.000 0.263 34 M C 1.925 178.135 176.300 -0.149 0.000 1.065 34 M CA 1.118 56.349 55.300 -0.114 0.000 1.122 34 M CB -0.251 32.231 32.600 -0.197 0.000 1.365 34 M HN -0.041 nan 8.290 nan 0.000 0.411 35 F N 0.448 120.363 119.950 -0.057 0.000 2.134 35 F HA -0.227 4.296 4.527 -0.007 0.000 0.299 35 F C 2.554 178.342 175.800 -0.019 0.000 1.097 35 F CA 1.634 59.565 58.000 -0.114 0.000 1.264 35 F CB -0.250 38.751 39.000 0.001 0.000 1.001 35 F HN 0.217 nan 8.300 nan 0.000 0.479 36 E N -0.267 120.086 120.200 0.255 0.000 2.077 36 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 36 E C 1.988 178.676 176.600 0.146 0.000 0.989 36 E CA 1.840 58.374 56.400 0.224 0.000 0.800 36 E CB -0.054 29.732 29.700 0.144 0.000 0.746 36 E HN 0.277 nan 8.360 nan 0.000 0.452 37 T N 1.171 115.764 114.554 0.064 0.000 2.708 37 T HA -0.193 4.152 4.350 -0.008 0.000 0.266 37 T C 1.808 176.511 174.700 0.006 0.000 1.037 37 T CA 1.442 63.557 62.100 0.025 0.000 1.146 37 T CB -0.250 68.609 68.868 -0.015 0.000 0.865 37 T HN 0.257 nan 8.240 nan 0.000 0.435 38 M N -0.044 119.512 119.600 -0.073 0.000 2.080 38 M HA -0.162 4.313 4.480 -0.008 0.000 0.260 38 M C 1.930 178.197 176.300 -0.055 0.000 1.068 38 M CA 1.871 57.089 55.300 -0.136 0.000 1.109 38 M CB -0.308 32.104 32.600 -0.314 0.000 1.342 38 M HN 0.366 nan 8.290 nan 0.000 0.405 39 Y N -0.275 120.072 120.300 0.079 0.000 2.242 39 Y HA -0.113 4.433 4.550 -0.007 0.000 0.291 39 Y C 2.584 178.512 175.900 0.045 0.000 1.137 39 Y CA 0.789 58.930 58.100 0.069 0.000 1.181 39 Y CB -0.465 38.044 38.460 0.082 0.000 0.989 39 Y HN 0.414 nan 8.280 nan 0.000 0.527 40 A N 0.107 123.044 122.820 0.195 0.000 1.933 40 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 40 A C 1.759 179.395 177.584 0.087 0.000 1.175 40 A CA 1.521 53.629 52.037 0.117 0.000 0.628 40 A CB -0.265 18.787 19.000 0.088 0.000 0.814 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 E N -0.300 119.944 120.200 0.074 0.000 2.489 41 E HA 0.078 4.423 4.350 -0.008 0.000 0.193 41 E C -0.364 176.270 176.600 0.056 0.000 1.057 41 E CA 0.349 56.784 56.400 0.058 0.000 0.866 41 E CB -0.252 29.476 29.700 0.046 0.000 0.916 41 E HN 0.724 nan 8.360 nan 0.000 0.500 42 E N -0.685 119.562 120.200 0.078 0.000 2.694 42 E HA -0.165 4.180 4.350 -0.008 0.000 0.272 42 E C 0.457 177.088 176.600 0.051 0.000 1.040 42 E CA 0.503 56.950 56.400 0.078 0.000 0.809 42 E CB -1.639 28.096 29.700 0.058 0.000 1.389 42 E HN 0.292 nan 8.360 nan 0.000 0.413 43 G N 0.327 109.143 108.800 0.027 0.000 2.521 43 G HA2 0.610 4.565 3.960 -0.008 0.000 0.323 43 G HA3 0.610 4.565 3.960 -0.008 0.000 0.323 43 G C 0.802 175.684 174.900 -0.029 0.000 1.211 43 G CA -0.295 44.797 45.100 -0.013 0.000 0.979 43 G HN 0.248 nan 8.290 nan 0.000 0.490 44 I N -2.874 117.665 120.570 -0.052 0.000 4.139 44 I HA 0.530 4.695 4.170 -0.008 0.000 0.335 44 I C 0.649 176.719 176.117 -0.079 0.000 1.327 44 I CA -0.178 61.094 61.300 -0.047 0.000 1.112 44 I CB 0.706 38.688 38.000 -0.031 0.000 1.058 44 I HN 0.526 nan 8.210 nan 0.000 0.396 45 G N 1.526 110.263 108.800 -0.105 0.000 2.704 45 G HA2 0.656 4.611 3.960 -0.008 0.000 0.293 45 G HA3 0.656 4.611 3.960 -0.008 0.000 0.293 45 G C -2.248 172.587 174.900 -0.108 0.000 1.421 45 G CA -0.553 44.484 45.100 -0.106 0.000 0.870 45 G HN 0.067 nan 8.290 nan 0.000 0.492 46 L N 0.398 121.541 121.223 -0.132 0.000 2.565 46 L HA 0.830 5.165 4.340 -0.008 0.000 0.261 46 L C -0.316 176.479 176.870 -0.126 0.000 0.932 46 L CA -0.409 54.349 54.840 -0.137 0.000 0.878 46 L CB 1.859 43.802 42.059 -0.193 0.000 1.333 46 L HN 1.168 nan 8.230 nan 0.000 0.409 47 A N 3.059 125.807 122.820 -0.121 0.000 2.325 47 A HA 0.793 5.109 4.320 -0.008 0.000 0.333 47 A C 0.917 178.423 177.584 -0.129 0.000 1.155 47 A CA 0.006 51.994 52.037 -0.082 0.000 0.814 47 A CB 1.424 20.428 19.000 0.007 0.000 1.206 47 A HN 1.268 nan 8.150 nan 0.000 0.482 48 A N 1.135 123.894 122.820 -0.103 0.000 2.019 48 A HA -0.033 4.282 4.320 -0.008 0.000 0.219 48 A C 1.969 179.445 177.584 -0.181 0.000 1.164 48 A CA 2.474 54.431 52.037 -0.134 0.000 0.644 48 A CB -1.097 17.837 19.000 -0.111 0.000 0.805 48 A HN 0.834 nan 8.150 nan 0.000 0.449 49 T N 0.396 114.871 114.554 -0.133 0.000 2.737 49 T HA -0.238 4.107 4.350 -0.008 0.000 0.269 49 T C 1.890 176.527 174.700 -0.105 0.000 1.040 49 T CA 1.869 63.909 62.100 -0.100 0.000 1.142 49 T CB -0.328 68.587 68.868 0.078 0.000 0.861 49 T HN 0.684 nan 8.240 nan 0.000 0.456 50 Q N 0.576 120.280 119.800 -0.160 0.000 2.291 50 Q HA -0.022 4.313 4.340 -0.008 0.000 0.205 50 Q C 1.950 177.889 176.000 -0.102 0.000 0.970 50 Q CA 0.948 56.660 55.803 -0.152 0.000 0.876 50 Q CB -0.161 28.422 28.738 -0.258 0.000 0.935 50 Q HN 0.593 nan 8.270 nan 0.000 0.455 51 V N -2.932 116.906 119.914 -0.127 0.000 3.099 51 V HA 0.216 4.331 4.120 -0.008 0.000 0.356 51 V C -0.232 175.785 176.094 -0.129 0.000 1.364 51 V CA 0.125 62.362 62.300 -0.105 0.000 1.229 51 V CB 0.014 31.779 31.823 -0.096 0.000 1.227 51 V HN 0.172 nan 8.190 nan 0.000 0.493 52 D N 0.442 120.741 120.400 -0.168 0.000 2.870 52 D HA -0.215 4.421 4.640 -0.008 0.000 0.228 52 D C -0.275 175.767 176.300 -0.430 0.000 1.147 52 D CA 1.007 54.878 54.000 -0.215 0.000 0.757 52 D CB -1.370 39.419 40.800 -0.018 0.000 1.091 52 D HN 0.701 nan 8.370 nan 0.000 0.429 53 I N 1.455 121.704 120.570 -0.535 0.000 2.390 53 I HA 0.135 4.301 4.170 -0.008 0.000 0.283 53 I C 0.247 176.060 176.117 -0.507 0.000 1.016 53 I CA -0.755 60.315 61.300 -0.384 0.000 1.151 53 I CB 1.215 39.098 38.000 -0.195 0.000 1.293 53 I HN 0.032 nan 8.210 nan 0.000 0.458 54 H N 6.493 125.558 119.070 -0.009 0.000 2.640 54 H HA 0.370 4.922 4.556 -0.006 0.000 0.220 54 H C -0.427 174.900 175.328 -0.002 0.000 1.852 54 H CA 0.059 56.104 56.048 -0.005 0.000 1.275 54 H CB 0.094 29.854 29.762 -0.004 0.000 1.675 54 H HN 0.566 nan 8.280 nan 0.000 0.523 55 Q N 0.551 120.351 119.800 0.001 0.000 2.421 55 Q HA 0.376 4.711 4.340 -0.008 0.000 0.280 55 Q C -0.013 175.990 176.000 0.006 0.000 1.085 55 Q CA -1.007 54.803 55.803 0.012 0.000 0.807 55 Q CB 2.638 31.374 28.738 -0.004 0.000 1.405 55 Q HN 0.375 nan 8.270 nan 0.000 0.419 56 R N 1.672 122.182 120.500 0.015 0.000 3.247 56 R HA 0.293 4.628 4.340 -0.008 0.000 0.212 56 R C -0.540 175.766 176.300 0.009 0.000 1.604 56 R CA 0.328 56.438 56.100 0.016 0.000 1.279 56 R CB -0.626 29.685 30.300 0.018 0.000 1.277 56 R HN 0.355 nan 8.270 nan 0.000 0.669 57 I N 2.905 123.474 120.570 -0.003 0.000 2.499 57 I HA 0.429 4.594 4.170 -0.008 0.000 0.288 57 I C -0.300 175.798 176.117 -0.031 0.000 1.048 57 I CA -0.760 60.533 61.300 -0.012 0.000 1.062 57 I CB 2.055 40.039 38.000 -0.027 0.000 1.238 57 I HN 0.236 nan 8.210 nan 0.000 0.426 58 I N 6.346 126.899 120.570 -0.028 0.000 2.582 58 I HA 0.469 4.634 4.170 -0.008 0.000 0.292 58 I C -0.613 175.429 176.117 -0.124 0.000 1.066 58 I CA -1.029 60.237 61.300 -0.056 0.000 1.053 58 I CB 2.443 40.446 38.000 0.005 0.000 1.241 58 I HN 0.293 nan 8.210 nan 0.000 0.421 59 V N 4.638 124.382 119.914 -0.283 0.000 2.628 59 V HA 0.734 4.849 4.120 -0.008 0.000 0.306 59 V C -0.639 175.233 176.094 -0.369 0.000 1.045 59 V CA -0.465 61.500 62.300 -0.559 0.000 0.905 59 V CB 1.951 32.922 31.823 -1.419 0.000 0.997 59 V HN 0.602 nan 8.190 nan 0.000 0.436 60 I N 2.864 123.338 120.570 -0.161 0.000 2.722 60 I HA 0.591 4.756 4.170 -0.008 0.000 0.295 60 I C -1.704 174.506 176.117 0.154 0.000 1.161 60 I CA -0.193 61.099 61.300 -0.013 0.000 1.032 60 I CB 2.473 40.494 38.000 0.036 0.000 1.244 60 I HN 0.781 nan 8.210 nan 0.000 0.421 61 D N 4.647 125.112 120.400 0.108 0.000 2.375 61 D HA 0.247 4.882 4.640 -0.008 0.000 0.241 61 D C -0.022 176.341 176.300 0.105 0.000 1.361 61 D CA -0.298 53.802 54.000 0.167 0.000 0.995 61 D CB 1.973 42.941 40.800 0.279 0.000 1.312 61 D HN 0.296 nan 8.370 nan 0.000 0.576 62 V N 1.724 121.685 119.914 0.078 0.000 3.542 62 V HA 0.300 4.415 4.120 -0.008 0.000 0.296 62 V C 0.736 176.860 176.094 0.051 0.000 1.364 62 V CA 0.218 62.547 62.300 0.049 0.000 1.118 62 V CB -0.587 31.252 31.823 0.027 0.000 0.972 62 V HN 0.430 nan 8.190 nan 0.000 0.430 63 S N -0.340 115.400 115.700 0.067 0.000 2.603 63 S HA 0.259 4.724 4.470 -0.008 0.000 0.268 63 S C 1.023 175.649 174.600 0.044 0.000 1.317 63 S CA 0.437 58.665 58.200 0.048 0.000 1.012 63 S CB 1.576 64.804 63.200 0.046 0.000 0.926 63 S HN 0.600 nan 8.310 nan 0.000 0.539 64 E N 1.869 122.084 120.200 0.026 0.000 2.106 64 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 64 E C 1.276 177.885 176.600 0.015 0.000 0.984 64 E CA 1.364 57.775 56.400 0.018 0.000 0.806 64 E CB -0.308 29.397 29.700 0.009 0.000 0.750 64 E HN 0.873 nan 8.360 nan 0.000 0.458 65 N N -0.171 118.535 118.700 0.009 0.000 2.398 65 N HA 0.025 4.760 4.740 -0.008 0.000 0.188 65 N C -0.588 174.913 175.510 -0.015 0.000 1.122 65 N CA -0.102 52.944 53.050 -0.007 0.000 0.866 65 N CB 0.373 38.851 38.487 -0.016 0.000 0.970 65 N HN 0.013 nan 8.380 nan 0.000 0.462 66 R N 1.166 121.679 120.500 0.022 0.000 3.422 66 R HA -0.130 4.205 4.340 -0.008 0.000 0.267 66 R C -1.078 175.206 176.300 -0.026 0.000 1.074 66 R CA 0.903 57.031 56.100 0.047 0.000 0.718 66 R CB -2.793 27.491 30.300 -0.027 0.000 1.157 66 R HN 0.577 nan 8.270 nan 0.000 0.440 67 D N -1.298 119.102 120.400 -0.000 0.000 2.760 67 D HA 0.145 4.780 4.640 -0.008 0.000 0.314 67 D C -0.378 175.910 176.300 -0.019 0.000 1.464 67 D CA -0.381 53.595 54.000 -0.040 0.000 0.797 67 D CB 0.314 41.079 40.800 -0.059 0.000 1.149 67 D HN 0.351 nan 8.370 nan 0.000 0.455 68 E N 0.876 121.092 120.200 0.025 0.000 2.675 68 E HA 0.295 4.640 4.350 -0.008 0.000 0.236 68 E C -0.594 176.030 176.600 0.041 0.000 1.059 68 E CA -0.551 55.858 56.400 0.015 0.000 0.775 68 E CB 1.504 31.220 29.700 0.028 0.000 1.356 68 E HN 0.024 nan 8.360 nan 0.000 0.403 69 R N 2.101 122.576 120.500 -0.043 0.000 2.248 69 R HA 0.290 4.625 4.340 -0.008 0.000 0.328 69 R C -0.519 175.847 176.300 0.109 0.000 1.067 69 R CA -0.617 55.443 56.100 -0.066 0.000 0.924 69 R CB 0.651 30.632 30.300 -0.532 0.000 1.013 69 R HN 0.227 nan 8.270 nan 0.000 0.454 70 L N 4.127 125.518 121.223 0.280 0.000 2.313 70 L HA 0.387 4.723 4.340 -0.008 0.000 0.283 70 L C -1.027 176.005 176.870 0.270 0.000 1.013 70 L CA -0.571 54.381 54.840 0.187 0.000 0.816 70 L CB 1.948 44.092 42.059 0.141 0.000 1.236 70 L HN 0.264 nan 8.230 nan 0.000 0.419 71 V N 6.667 126.709 119.914 0.214 0.000 2.417 71 V HA 0.464 4.580 4.120 -0.008 0.000 0.291 71 V C -0.249 176.010 176.094 0.275 0.000 1.024 71 V CA -0.483 61.945 62.300 0.213 0.000 0.861 71 V CB 1.637 33.588 31.823 0.213 0.000 0.985 71 V HN 0.602 nan 8.190 nan 0.000 0.436 72 L N 6.577 127.916 121.223 0.193 0.000 2.324 72 L HA 0.594 4.930 4.340 -0.008 0.000 0.274 72 L C -0.659 176.267 176.870 0.093 0.000 1.012 72 L CA -0.170 54.774 54.840 0.174 0.000 0.859 72 L CB 1.396 43.520 42.059 0.110 0.000 1.224 72 L HN 0.474 nan 8.230 nan 0.000 0.429 73 I N 3.800 124.426 120.570 0.094 0.000 2.377 73 I HA 0.293 4.459 4.170 -0.008 0.000 0.293 73 I C -0.059 176.068 176.117 0.017 0.000 0.987 73 I CA -0.570 60.761 61.300 0.052 0.000 1.185 73 I CB 1.343 39.383 38.000 0.066 0.000 1.341 73 I HN 0.611 nan 8.210 nan 0.000 0.455 74 N N 3.966 122.671 118.700 0.008 0.000 2.714 74 N HA -0.125 4.610 4.740 -0.008 0.000 0.253 74 N C -2.385 173.106 175.510 -0.032 0.000 1.024 74 N CA 0.263 53.309 53.050 -0.007 0.000 0.726 74 N CB -1.367 37.117 38.487 -0.007 0.000 0.908 74 N HN 0.397 nan 8.380 nan 0.000 0.542 75 P HA 0.163 nan 4.420 nan 0.000 0.272 75 P C -0.218 177.054 177.300 -0.046 0.000 1.223 75 P CA 0.345 63.411 63.100 -0.058 0.000 0.784 75 P CB 1.109 32.790 31.700 -0.031 0.000 0.923 76 E N 1.414 121.575 120.200 -0.065 0.000 2.275 76 E HA 0.364 4.709 4.350 -0.008 0.000 0.270 76 E C -1.364 175.210 176.600 -0.042 0.000 0.882 76 E CA -1.037 55.336 56.400 -0.044 0.000 0.758 76 E CB 1.379 31.050 29.700 -0.047 0.000 1.195 76 E HN 0.228 nan 8.360 nan 0.000 0.419 77 L N 5.868 127.077 121.223 -0.022 0.000 2.361 77 L HA 0.227 4.562 4.340 -0.008 0.000 0.278 77 L C -0.213 176.648 176.870 -0.016 0.000 1.113 77 L CA 0.460 55.291 54.840 -0.015 0.000 0.849 77 L CB 0.560 42.618 42.059 -0.002 0.000 1.155 77 L HN 0.835 nan 8.230 nan 0.000 0.452 78 L N 3.223 124.436 121.223 -0.018 0.000 2.316 78 L HA 0.365 4.700 4.340 -0.008 0.000 0.207 78 L C 0.320 177.186 176.870 -0.007 0.000 1.070 78 L CA 0.194 55.025 54.840 -0.015 0.000 0.820 78 L CB 0.030 42.077 42.059 -0.020 0.000 0.992 78 L HN 0.633 nan 8.230 nan 0.000 0.466 79 E N -0.053 120.144 120.200 -0.003 0.000 2.407 79 E HA 0.439 4.784 4.350 -0.008 0.000 0.279 79 E C -1.389 175.213 176.600 0.004 0.000 1.012 79 E CA -0.770 55.630 56.400 0.001 0.000 0.800 79 E CB 2.670 32.371 29.700 0.002 0.000 1.276 79 E HN 0.005 nan 8.360 nan 0.000 0.452 80 K N -0.658 119.745 120.400 0.005 0.000 2.556 80 K HA 0.774 5.089 4.320 -0.008 0.000 0.274 80 K C -1.334 175.269 176.600 0.005 0.000 0.966 80 K CA -0.837 55.454 56.287 0.006 0.000 0.865 80 K CB 2.135 34.640 32.500 0.008 0.000 1.444 80 K HN 0.554 nan 8.250 nan 0.000 0.433 81 S N -0.241 115.461 115.700 0.004 0.000 2.565 81 S HA 0.810 5.275 4.470 -0.008 0.000 0.269 81 S C 0.121 174.721 174.600 0.001 0.000 1.153 81 S CA -0.224 57.978 58.200 0.003 0.000 0.835 81 S CB 1.085 64.287 63.200 0.003 0.000 1.122 81 S HN 1.781 nan 8.310 nan 0.000 0.462 82 G N 1.070 109.870 108.800 0.000 0.000 2.796 82 G HA2 0.204 4.159 3.960 -0.008 0.000 0.226 82 G HA3 0.204 4.159 3.960 -0.008 0.000 0.226 82 G C -1.266 173.630 174.900 -0.006 0.000 1.381 82 G CA 0.181 45.279 45.100 -0.003 0.000 0.867 82 G HN 1.280 nan 8.290 nan 0.000 0.552 83 E N -1.302 118.893 120.200 -0.009 0.000 2.383 83 E HA 0.832 5.178 4.350 -0.008 0.000 0.275 83 E C 0.008 176.596 176.600 -0.021 0.000 0.918 83 E CA -0.195 56.196 56.400 -0.016 0.000 0.764 83 E CB 2.207 31.900 29.700 -0.013 0.000 1.252 83 E HN 0.895 nan 8.360 nan 0.000 0.449 84 T N -0.414 114.121 114.554 -0.032 0.000 2.661 84 T HA 0.824 5.169 4.350 -0.008 0.000 0.305 84 T C -1.540 173.128 174.700 -0.053 0.000 1.441 84 T CA -0.227 61.852 62.100 -0.036 0.000 0.999 84 T CB 1.465 70.314 68.868 -0.032 0.000 1.650 84 T HN 0.910 nan 8.240 nan 0.000 0.489 85 G N 0.839 109.607 108.800 -0.054 0.000 2.596 85 G HA2 0.592 4.548 3.960 -0.008 0.000 0.296 85 G HA3 0.592 4.548 3.960 -0.008 0.000 0.296 85 G C -1.505 173.355 174.900 -0.068 0.000 1.513 85 G CA -0.262 44.795 45.100 -0.072 0.000 0.851 85 G HN 1.083 nan 8.290 nan 0.000 0.548 86 I N -2.517 118.002 120.570 -0.085 0.000 3.239 86 I HA 0.715 4.880 4.170 -0.008 0.000 0.314 86 I C -0.536 175.512 176.117 -0.115 0.000 1.126 86 I CA -1.361 59.889 61.300 -0.085 0.000 0.973 86 I CB 2.473 40.424 38.000 -0.081 0.000 1.252 86 I HN 0.395 nan 8.210 nan 0.000 0.463 87 E N 2.404 122.538 120.200 -0.111 0.000 2.003 87 E HA 0.179 4.524 4.350 -0.008 0.000 0.279 87 E C -0.909 175.562 176.600 -0.214 0.000 1.132 87 E CA -0.129 56.184 56.400 -0.145 0.000 0.888 87 E CB 0.540 30.183 29.700 -0.095 0.000 1.056 87 E HN 0.448 nan 8.360 nan 0.000 0.399 88 E N 1.453 121.443 120.200 -0.350 0.000 2.343 88 E HA 0.330 4.675 4.350 -0.008 0.000 0.269 88 E C 0.250 176.480 176.600 -0.616 0.000 1.047 88 E CA -0.439 55.689 56.400 -0.453 0.000 0.874 88 E CB 1.333 30.735 29.700 -0.497 0.000 1.033 88 E HN 0.491 nan 8.360 nan 0.000 0.409 89 G N 0.325 108.912 108.800 -0.354 0.000 2.820 89 G HA2 0.537 4.492 3.960 -0.008 0.000 0.291 89 G HA3 0.537 4.492 3.960 -0.008 0.000 0.291 89 G C -1.379 173.558 174.900 0.062 0.000 1.323 89 G CA -0.382 44.627 45.100 -0.152 0.000 1.055 89 G HN 0.615 nan 8.290 nan 0.000 0.520 90 C N -0.163 119.298 119.300 0.268 0.000 3.113 90 C HA 0.393 4.848 4.460 -0.008 0.000 0.376 90 C C 1.385 176.509 174.990 0.223 0.000 1.077 90 C CA -0.667 58.586 59.018 0.390 0.000 1.253 90 C CB 0.164 28.328 27.740 0.706 0.000 1.637 90 C HN 0.716 nan 8.230 nan 0.000 0.535 91 L N 3.032 124.352 121.223 0.162 0.000 2.353 91 L HA -0.023 4.312 4.340 -0.008 0.000 0.220 91 L C 2.141 179.062 176.870 0.086 0.000 1.133 91 L CA 1.334 56.229 54.840 0.091 0.000 0.798 91 L CB -0.219 41.879 42.059 0.065 0.000 0.922 91 L HN 0.781 nan 8.230 nan 0.000 0.445 92 S N -0.571 115.210 115.700 0.135 0.000 2.548 92 S HA 0.267 4.732 4.470 -0.008 0.000 0.215 92 S C 0.943 175.554 174.600 0.019 0.000 0.976 92 S CA 0.219 58.497 58.200 0.129 0.000 0.908 92 S CB 0.230 63.526 63.200 0.159 0.000 0.781 92 S HN 0.246 nan 8.310 nan 0.000 0.519 93 I N 3.010 123.594 120.570 0.024 0.000 2.925 93 I HA 0.229 4.394 4.170 -0.008 0.000 0.296 93 I C -2.710 173.401 176.117 -0.009 0.000 1.413 93 I CA -2.158 59.138 61.300 -0.007 0.000 0.932 93 I CB 1.258 39.278 38.000 0.033 0.000 1.873 93 I HN -0.127 nan 8.210 nan 0.000 0.619 94 P HA -0.024 nan 4.420 nan 0.000 0.262 94 P C 0.170 177.452 177.300 -0.030 0.000 1.182 94 P CA 0.865 63.892 63.100 -0.121 0.000 0.761 94 P CB 0.607 32.154 31.700 -0.256 0.000 0.795 95 E N -1.075 119.130 120.200 0.008 0.000 3.496 95 E HA -0.194 4.151 4.350 -0.008 0.000 0.300 95 E C -0.200 176.429 176.600 0.048 0.000 0.877 95 E CA 0.779 57.193 56.400 0.023 0.000 1.050 95 E CB -0.902 28.806 29.700 0.012 0.000 1.532 95 E HN 0.603 nan 8.360 nan 0.000 0.447 96 Q N 0.398 120.254 119.800 0.093 0.000 2.312 96 Q HA 0.596 4.931 4.340 -0.008 0.000 0.263 96 Q C -0.087 176.030 176.000 0.195 0.000 0.995 96 Q CA -0.190 55.700 55.803 0.144 0.000 0.853 96 Q CB 1.938 30.782 28.738 0.177 0.000 1.300 96 Q HN 0.134 nan 8.270 nan 0.000 0.448 97 R N 0.318 120.890 120.500 0.120 0.000 2.771 97 R HA 0.929 5.264 4.340 -0.008 0.000 0.274 97 R C -1.210 175.094 176.300 0.006 0.000 0.987 97 R CA -0.863 55.227 56.100 -0.016 0.000 0.908 97 R CB 2.337 32.596 30.300 -0.068 0.000 1.213 97 R HN 0.715 nan 8.270 nan 0.000 0.468 98 A N 1.685 124.419 122.820 -0.144 0.000 2.589 98 A HA 0.419 4.734 4.320 -0.008 0.000 0.296 98 A C -1.787 175.734 177.584 -0.105 0.000 1.062 98 A CA -0.727 51.303 52.037 -0.011 0.000 0.686 98 A CB 1.462 20.595 19.000 0.221 0.000 1.282 98 A HN 0.554 nan 8.150 nan 0.000 0.404 99 L N 1.862 123.059 121.223 -0.044 0.000 2.410 99 L HA 0.636 4.971 4.340 -0.008 0.000 0.273 99 L C -0.695 176.152 176.870 -0.038 0.000 1.152 99 L CA 0.461 55.265 54.840 -0.061 0.000 0.855 99 L CB 0.814 42.852 42.059 -0.034 0.000 1.129 99 L HN 0.509 nan 8.230 nan 0.000 0.463 100 V N 6.329 126.186 119.914 -0.096 0.000 2.789 100 V HA 0.533 4.648 4.120 -0.008 0.000 0.311 100 V C -2.268 173.698 176.094 -0.213 0.000 1.073 100 V CA -1.478 60.735 62.300 -0.146 0.000 0.921 100 V CB 2.236 33.947 31.823 -0.187 0.000 1.009 100 V HN 0.759 nan 8.190 nan 0.000 0.426 101 P HA 0.462 nan 4.420 nan 0.000 0.276 101 P C -0.915 176.241 177.300 -0.241 0.000 1.235 101 P CA -0.356 62.642 63.100 -0.170 0.000 0.772 101 P CB 0.533 32.186 31.700 -0.079 0.000 0.871 102 R N 1.543 121.956 120.500 -0.145 0.000 2.808 102 R HA 0.701 5.037 4.340 -0.008 0.000 0.272 102 R C -0.589 175.678 176.300 -0.055 0.000 0.995 102 R CA -1.174 54.857 56.100 -0.114 0.000 0.917 102 R CB 1.833 32.072 30.300 -0.101 0.000 1.217 102 R HN 0.471 nan 8.270 nan 0.000 0.471 103 A N 0.750 123.552 122.820 -0.031 0.000 2.483 103 A HA 0.039 4.354 4.320 -0.008 0.000 0.238 103 A C 1.185 178.759 177.584 -0.016 0.000 1.070 103 A CA 0.150 52.178 52.037 -0.015 0.000 0.770 103 A CB 0.236 19.235 19.000 -0.002 0.000 1.008 103 A HN 0.875 nan 8.150 nan 0.000 0.497 104 E N 0.905 121.098 120.200 -0.012 0.000 2.112 104 E HA -0.049 4.296 4.350 -0.008 0.000 0.190 104 E C -0.007 176.591 176.600 -0.004 0.000 0.979 104 E CA 0.944 57.338 56.400 -0.010 0.000 0.814 104 E CB 0.031 29.726 29.700 -0.009 0.000 0.762 104 E HN 0.643 nan 8.360 nan 0.000 0.460 105 K N 0.415 120.816 120.400 0.000 0.000 2.422 105 K HA 0.390 4.705 4.320 -0.008 0.000 0.251 105 K C -1.113 175.491 176.600 0.008 0.000 0.933 105 K CA -0.761 55.529 56.287 0.006 0.000 0.798 105 K CB 2.838 35.342 32.500 0.006 0.000 1.238 105 K HN -0.020 nan 8.250 nan 0.000 0.428 106 V N -1.523 118.399 119.914 0.012 0.000 3.078 106 V HA 0.627 4.742 4.120 -0.008 0.000 0.311 106 V C -1.269 174.834 176.094 0.015 0.000 1.138 106 V CA -0.985 61.322 62.300 0.013 0.000 1.007 106 V CB 2.041 33.873 31.823 0.015 0.000 1.045 106 V HN 0.770 nan 8.190 nan 0.000 0.432 107 K N 3.043 123.449 120.400 0.009 0.000 2.426 107 K HA 0.781 5.097 4.320 -0.008 0.000 0.254 107 K C -1.112 175.483 176.600 -0.009 0.000 0.936 107 K CA -0.734 55.556 56.287 0.006 0.000 0.801 107 K CB 1.873 34.376 32.500 0.005 0.000 1.139 107 K HN 0.976 nan 8.250 nan 0.000 0.424 108 I N -0.282 120.275 120.570 -0.021 0.000 3.002 108 I HA 0.643 4.808 4.170 -0.008 0.000 0.310 108 I C -1.054 174.985 176.117 -0.131 0.000 1.087 108 I CA -1.221 60.043 61.300 -0.061 0.000 1.017 108 I CB 2.163 40.131 38.000 -0.053 0.000 1.226 108 I HN 0.555 nan 8.210 nan 0.000 0.443 109 R N 2.743 123.136 120.500 -0.179 0.000 2.750 109 R HA 0.923 5.258 4.340 -0.008 0.000 0.281 109 R C -1.441 174.634 176.300 -0.375 0.000 0.972 109 R CA -0.432 55.493 56.100 -0.292 0.000 0.912 109 R CB 2.174 32.373 30.300 -0.169 0.000 1.187 109 R HN 1.088 nan 8.270 nan 0.000 0.464 110 A N 3.329 125.777 122.820 -0.621 0.000 2.536 110 A HA 0.468 4.783 4.320 -0.008 0.000 0.293 110 A C -1.867 175.499 177.584 -0.363 0.000 1.119 110 A CA -0.813 50.956 52.037 -0.446 0.000 0.654 110 A CB 1.047 19.797 19.000 -0.417 0.000 1.291 110 A HN 0.556 nan 8.150 nan 0.000 0.439 111 L N 1.546 122.739 121.223 -0.051 0.000 2.322 111 L HA 0.462 4.797 4.340 -0.008 0.000 0.279 111 L C -0.094 176.991 176.870 0.358 0.000 1.036 111 L CA -0.928 54.000 54.840 0.146 0.000 0.807 111 L CB 1.478 43.591 42.059 0.089 0.000 1.226 111 L HN 0.962 nan 8.230 nan 0.000 0.433 112 D N 1.290 121.941 120.400 0.419 0.000 2.478 112 D HA 0.075 4.710 4.640 -0.008 0.000 0.269 112 D C 0.949 177.337 176.300 0.147 0.000 1.232 112 D CA -0.573 53.588 54.000 0.269 0.000 1.059 112 D CB 0.580 41.402 40.800 0.037 0.000 1.104 112 D HN 0.387 nan 8.370 nan 0.000 0.566 113 R N -0.868 119.692 120.500 0.099 0.000 2.193 113 R HA -0.117 4.218 4.340 -0.008 0.000 0.229 113 R C 0.274 176.612 176.300 0.063 0.000 1.110 113 R CA 1.240 57.391 56.100 0.085 0.000 0.988 113 R CB -0.089 30.260 30.300 0.081 0.000 0.871 113 R HN 0.421 nan 8.270 nan 0.000 0.458 114 D N -1.116 119.317 120.400 0.054 0.000 2.340 114 D HA 0.090 4.726 4.640 -0.008 0.000 0.220 114 D C 0.890 177.222 176.300 0.054 0.000 1.039 114 D CA 0.952 54.979 54.000 0.044 0.000 0.866 114 D CB 0.751 41.569 40.800 0.031 0.000 0.913 114 D HN 0.489 nan 8.370 nan 0.000 0.523 115 G N 1.803 110.648 108.800 0.074 0.000 2.143 115 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.249 115 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.249 115 G C 0.387 175.338 174.900 0.084 0.000 0.981 115 G CA 0.140 45.283 45.100 0.072 0.000 0.665 115 G HN 0.377 nan 8.290 nan 0.000 0.528 116 K N 1.425 121.889 120.400 0.108 0.000 2.234 116 K HA 0.493 4.808 4.320 -0.008 0.000 0.282 116 K C -2.183 174.531 176.600 0.190 0.000 1.039 116 K CA -2.009 54.350 56.287 0.119 0.000 0.928 116 K CB 1.372 33.933 32.500 0.100 0.000 1.039 116 K HN 0.055 nan 8.250 nan 0.000 0.470 117 P HA 0.121 nan 4.420 nan 0.000 0.275 117 P C -1.105 176.320 177.300 0.209 0.000 1.227 117 P CA -0.037 63.127 63.100 0.108 0.000 0.781 117 P CB 0.216 31.937 31.700 0.035 0.000 0.906 118 F N -1.252 118.708 119.950 0.018 0.000 2.662 118 F HA 0.684 5.207 4.527 -0.008 0.000 0.312 118 F C -0.968 174.843 175.800 0.017 0.000 1.113 118 F CA -1.232 56.778 58.000 0.018 0.000 0.951 118 F CB 1.583 40.595 39.000 0.020 0.000 1.344 118 F HN 0.154 nan 8.300 nan 0.000 0.462 119 E N 1.375 121.644 120.200 0.116 0.000 2.256 119 E HA 0.677 5.022 4.350 -0.008 0.000 0.267 119 E C -2.003 174.707 176.600 0.183 0.000 0.892 119 E CA -1.192 55.217 56.400 0.014 0.000 0.775 119 E CB 3.044 32.756 29.700 0.021 0.000 1.207 119 E HN 0.650 nan 8.360 nan 0.000 0.420 120 L N 1.464 122.753 121.223 0.109 0.000 2.470 120 L HA 0.354 4.689 4.340 -0.008 0.000 0.268 120 L C -1.458 175.461 176.870 0.081 0.000 0.964 120 L CA -0.202 54.733 54.840 0.159 0.000 0.839 120 L CB 1.946 44.166 42.059 0.267 0.000 1.276 120 L HN 0.475 nan 8.230 nan 0.000 0.403 121 E N 3.760 124.003 120.200 0.070 0.000 2.151 121 E HA 0.785 5.130 4.350 -0.008 0.000 0.275 121 E C -1.006 175.622 176.600 0.047 0.000 0.936 121 E CA -0.724 55.703 56.400 0.046 0.000 0.777 121 E CB 1.836 31.558 29.700 0.035 0.000 1.108 121 E HN 0.756 nan 8.360 nan 0.000 0.401 122 A N 3.267 126.110 122.820 0.038 0.000 2.454 122 A HA 0.650 4.965 4.320 -0.008 0.000 0.302 122 A C -1.263 176.334 177.584 0.023 0.000 1.079 122 A CA -0.807 51.251 52.037 0.035 0.000 0.731 122 A CB 1.372 20.398 19.000 0.043 0.000 1.299 122 A HN 0.692 nan 8.150 nan 0.000 0.413 123 D N -0.694 119.717 120.400 0.018 0.000 2.781 123 D HA 0.713 5.349 4.640 -0.008 0.000 0.295 123 D C 0.718 177.021 176.300 0.006 0.000 1.143 123 D CA 0.152 54.158 54.000 0.010 0.000 1.076 123 D CB 0.096 40.901 40.800 0.008 0.000 1.444 123 D HN 1.704 nan 8.370 nan 0.000 0.567 124 G N -0.480 108.320 108.800 -0.001 0.000 2.594 124 G HA2 -0.321 3.635 3.960 -0.008 0.000 0.297 124 G HA3 -0.321 3.635 3.960 -0.008 0.000 0.297 124 G C 0.765 175.659 174.900 -0.009 0.000 1.273 124 G CA 0.680 45.777 45.100 -0.006 0.000 0.974 124 G HN 0.997 nan 8.290 nan 0.000 0.552 125 L N -0.354 120.862 121.223 -0.011 0.000 2.042 125 L HA 0.065 4.401 4.340 -0.008 0.000 0.210 125 L C 2.692 179.557 176.870 -0.008 0.000 1.076 125 L CA 2.998 57.828 54.840 -0.017 0.000 0.749 125 L CB -0.726 41.323 42.059 -0.017 0.000 0.893 125 L HN 0.761 nan 8.230 nan 0.000 0.432 126 L N -0.122 121.104 121.223 0.005 0.000 2.046 126 L HA -0.096 4.240 4.340 -0.008 0.000 0.208 126 L C 2.508 179.390 176.870 0.021 0.000 1.077 126 L CA 2.083 56.934 54.840 0.018 0.000 0.747 126 L CB -1.166 40.911 42.059 0.030 0.000 0.896 126 L HN 0.293 nan 8.230 nan 0.000 0.432 127 A N -0.316 122.513 122.820 0.016 0.000 1.902 127 A HA -0.193 4.123 4.320 -0.008 0.000 0.217 127 A C 2.280 179.872 177.584 0.013 0.000 1.181 127 A CA 2.123 54.170 52.037 0.017 0.000 0.623 127 A CB -0.872 18.133 19.000 0.009 0.000 0.818 127 A HN 0.516 nan 8.150 nan 0.000 0.443 128 I N -0.975 119.594 120.570 -0.001 0.000 2.226 128 I HA -0.297 3.869 4.170 -0.008 0.000 0.245 128 I C 2.701 178.830 176.117 0.019 0.000 1.100 128 I CA 1.293 62.589 61.300 -0.007 0.000 1.374 128 I CB -0.410 37.570 38.000 -0.034 0.000 1.057 128 I HN 0.566 nan 8.210 nan 0.000 0.413 129 C N 1.210 120.512 119.300 0.004 0.000 2.429 129 C HA -0.135 4.320 4.460 -0.008 0.000 0.277 129 C C 2.747 177.778 174.990 0.068 0.000 1.262 129 C CA 0.714 59.736 59.018 0.007 0.000 1.733 129 C CB -0.873 26.855 27.740 -0.018 0.000 2.010 129 C HN 0.406 nan 8.230 nan 0.000 0.483 130 I N 0.508 121.113 120.570 0.059 0.000 2.226 130 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 130 I C 2.750 178.917 176.117 0.083 0.000 1.100 130 I CA 1.800 63.143 61.300 0.071 0.000 1.374 130 I CB -0.549 37.486 38.000 0.057 0.000 1.057 130 I HN 0.495 nan 8.210 nan 0.000 0.413 131 Q N -0.534 119.310 119.800 0.073 0.000 2.084 131 Q HA -0.284 4.051 4.340 -0.008 0.000 0.202 131 Q C 2.118 178.180 176.000 0.104 0.000 0.978 131 Q CA 1.946 57.791 55.803 0.070 0.000 0.844 131 Q CB -0.352 28.410 28.738 0.039 0.000 0.898 131 Q HN 0.602 nan 8.270 nan 0.000 0.426 132 H N 0.564 119.641 119.070 0.012 0.000 2.319 132 H HA -0.128 4.424 4.556 -0.007 0.000 0.299 132 H C 1.824 177.171 175.328 0.030 0.000 1.092 132 H CA 1.616 57.670 56.048 0.009 0.000 1.302 132 H CB 0.388 30.160 29.762 0.016 0.000 1.373 132 H HN 0.125 nan 8.280 nan 0.000 0.497 133 E N 0.326 120.722 120.200 0.327 0.000 2.106 133 E HA -0.147 4.198 4.350 -0.008 0.000 0.192 133 E C 2.358 179.066 176.600 0.181 0.000 0.984 133 E CA 1.002 57.588 56.400 0.309 0.000 0.806 133 E CB -0.240 29.581 29.700 0.203 0.000 0.750 133 E HN 0.647 nan 8.360 nan 0.000 0.458 134 M N 0.773 120.440 119.600 0.112 0.000 2.213 134 M HA -0.146 4.329 4.480 -0.008 0.000 0.263 134 M C 1.485 177.819 176.300 0.056 0.000 1.062 134 M CA 1.094 56.438 55.300 0.074 0.000 1.105 134 M CB -0.147 32.485 32.600 0.052 0.000 1.385 134 M HN -0.098 nan 8.290 nan 0.000 0.417 135 D N -0.467 119.946 120.400 0.021 0.000 2.144 135 D HA -0.159 4.477 4.640 -0.008 0.000 0.199 135 D C 1.941 178.218 176.300 -0.037 0.000 0.984 135 D CA 1.160 55.142 54.000 -0.030 0.000 0.834 135 D CB -0.385 40.366 40.800 -0.083 0.000 0.955 135 D HN 0.364 nan 8.370 nan 0.000 0.465 136 H N 0.137 119.204 119.070 -0.004 0.000 2.422 136 H HA -0.029 4.522 4.556 -0.009 0.000 0.298 136 H C 2.164 177.505 175.328 0.022 0.000 1.098 136 H CA 0.654 56.704 56.048 0.004 0.000 1.315 136 H CB -0.182 29.599 29.762 0.030 0.000 1.382 136 H HN 0.217 nan 8.280 nan 0.000 0.523 137 L N 0.940 122.253 121.223 0.151 0.000 2.362 137 L HA -0.065 4.270 4.340 -0.008 0.000 0.219 137 L C 1.692 178.605 176.870 0.071 0.000 1.134 137 L CA 0.540 55.440 54.840 0.099 0.000 0.807 137 L CB 0.037 42.139 42.059 0.071 0.000 0.927 137 L HN 0.116 nan 8.230 nan 0.000 0.447 138 V N -4.168 115.776 119.914 0.050 0.000 3.121 138 V HA 0.529 4.644 4.120 -0.008 0.000 0.344 138 V C 1.091 177.191 176.094 0.010 0.000 1.390 138 V CA 0.120 62.434 62.300 0.023 0.000 1.177 138 V CB -0.222 31.605 31.823 0.006 0.000 1.163 138 V HN 0.376 nan 8.190 nan 0.000 0.484 139 G N 0.767 109.588 108.800 0.035 0.000 2.176 139 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.252 139 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.252 139 G C 0.045 174.932 174.900 -0.021 0.000 1.024 139 G CA 0.704 45.817 45.100 0.022 0.000 0.755 139 G HN 0.851 nan 8.290 nan 0.000 0.507 140 K N -0.157 120.213 120.400 -0.050 0.000 2.221 140 K HA 0.781 5.096 4.320 -0.008 0.000 0.258 140 K C 0.196 176.679 176.600 -0.194 0.000 0.944 140 K CA -0.961 55.255 56.287 -0.119 0.000 0.823 140 K CB 0.816 33.243 32.500 -0.121 0.000 1.113 140 K HN 0.165 nan 8.250 nan 0.000 0.431 141 L N 4.500 125.601 121.223 -0.203 0.000 2.319 141 L HA 0.417 4.752 4.340 -0.008 0.000 0.267 141 L C 1.014 177.777 176.870 -0.177 0.000 1.011 141 L CA -0.971 53.705 54.840 -0.272 0.000 0.818 141 L CB 1.080 43.002 42.059 -0.229 0.000 1.316 141 L HN 0.786 nan 8.230 nan 0.000 0.432 142 F N 0.597 120.468 119.950 -0.132 0.000 2.293 142 F HA -0.157 4.367 4.527 -0.005 0.000 0.300 142 F C 2.082 177.978 175.800 0.160 0.000 1.086 142 F CA 1.015 59.059 58.000 0.074 0.000 1.375 142 F CB -0.628 38.390 39.000 0.029 0.000 1.045 142 F HN 0.508 nan 8.300 nan 0.000 0.516 143 M N -0.269 118.994 119.600 -0.561 0.000 2.460 143 M HA -0.062 4.413 4.480 -0.008 0.000 0.263 143 M C 0.661 176.904 176.300 -0.095 0.000 1.071 143 M CA 1.699 56.812 55.300 -0.312 0.000 1.096 143 M CB -0.886 31.441 32.600 -0.455 0.000 1.408 143 M HN -0.034 nan 8.290 nan 0.000 0.463 144 D N 0.613 120.938 120.400 -0.126 0.000 2.310 144 D HA -0.093 4.542 4.640 -0.008 0.000 0.212 144 D C 1.265 177.437 176.300 -0.214 0.000 0.965 144 D CA 1.266 55.150 54.000 -0.195 0.000 0.879 144 D CB -0.389 40.231 40.800 -0.301 0.000 0.921 144 D HN 0.594 nan 8.370 nan 0.000 0.510 145 Y N -0.195 120.102 120.300 -0.006 0.000 2.511 145 Y HA 0.070 4.616 4.550 -0.006 0.000 0.279 145 Y C 0.794 176.710 175.900 0.026 0.000 1.157 145 Y CA -0.265 57.846 58.100 0.018 0.000 1.300 145 Y CB 0.270 38.758 38.460 0.047 0.000 1.052 145 Y HN -0.118 nan 8.280 nan 0.000 0.529 146 L N -0.583 120.729 121.223 0.148 0.000 2.431 146 L HA 0.261 4.596 4.340 -0.008 0.000 0.260 146 L C 0.776 177.675 176.870 0.047 0.000 1.098 146 L CA -1.087 53.816 54.840 0.104 0.000 0.800 146 L CB 0.763 42.884 42.059 0.104 0.000 1.210 146 L HN 0.017 nan 8.230 nan 0.000 0.465 147 S N 0.568 116.293 115.700 0.040 0.000 2.573 147 S HA 0.177 4.642 4.470 -0.008 0.000 0.277 147 S C -1.909 172.694 174.600 0.006 0.000 1.346 147 S CA -0.659 57.553 58.200 0.020 0.000 1.034 147 S CB 0.391 63.604 63.200 0.021 0.000 0.879 147 S HN 0.493 nan 8.310 nan 0.000 0.528 148 P HA -0.113 nan 4.420 nan 0.000 0.216 148 P C 1.682 178.977 177.300 -0.008 0.000 1.150 148 P CA 0.546 63.639 63.100 -0.012 0.000 0.843 148 P CB -0.053 31.639 31.700 -0.013 0.000 0.787 149 L N 0.195 121.417 121.223 -0.001 0.000 2.012 149 L HA -0.180 4.155 4.340 -0.008 0.000 0.210 149 L C 1.950 178.823 176.870 0.005 0.000 1.073 149 L CA 2.061 56.902 54.840 0.002 0.000 0.748 149 L CB -1.150 40.913 42.059 0.006 0.000 0.891 149 L HN -0.168 nan 8.230 nan 0.000 0.431 150 K N -0.979 119.429 120.400 0.012 0.000 2.097 150 K HA -0.176 4.139 4.320 -0.008 0.000 0.206 150 K C 2.080 178.685 176.600 0.007 0.000 1.049 150 K CA 1.660 57.959 56.287 0.020 0.000 0.933 150 K CB -0.180 32.343 32.500 0.039 0.000 0.717 150 K HN 0.538 nan 8.250 nan 0.000 0.442 151 Q N 0.633 120.428 119.800 -0.009 0.000 2.084 151 Q HA -0.243 4.092 4.340 -0.008 0.000 0.202 151 Q C 2.286 178.268 176.000 -0.031 0.000 0.978 151 Q CA 1.522 57.303 55.803 -0.036 0.000 0.844 151 Q CB -0.087 28.623 28.738 -0.048 0.000 0.898 151 Q HN 0.373 nan 8.270 nan 0.000 0.426 152 Q N 0.933 120.722 119.800 -0.018 0.000 2.050 152 Q HA -0.193 4.143 4.340 -0.008 0.000 0.202 152 Q C 2.052 178.047 176.000 -0.008 0.000 0.980 152 Q CA 1.265 57.060 55.803 -0.014 0.000 0.840 152 Q CB 0.102 28.834 28.738 -0.009 0.000 0.898 152 Q HN 0.282 nan 8.270 nan 0.000 0.424 153 R N -0.061 120.438 120.500 -0.001 0.000 2.075 153 R HA -0.085 4.250 4.340 -0.008 0.000 0.232 153 R C 2.397 178.700 176.300 0.005 0.000 1.126 153 R CA 1.439 57.542 56.100 0.005 0.000 0.963 153 R CB -0.346 29.961 30.300 0.013 0.000 0.858 153 R HN 0.363 nan 8.270 nan 0.000 0.435 154 I N 0.476 121.047 120.570 0.001 0.000 2.226 154 I HA -0.293 3.873 4.170 -0.008 0.000 0.245 154 I C 2.861 178.968 176.117 -0.016 0.000 1.100 154 I CA 1.211 62.509 61.300 -0.003 0.000 1.374 154 I CB -0.265 37.722 38.000 -0.022 0.000 1.057 154 I HN 0.160 nan 8.210 nan 0.000 0.413 155 R N 0.832 121.317 120.500 -0.025 0.000 2.081 155 R HA -0.209 4.126 4.340 -0.008 0.000 0.235 155 R C 2.263 178.559 176.300 -0.006 0.000 1.131 155 R CA 1.617 57.704 56.100 -0.021 0.000 0.960 155 R CB -0.120 30.166 30.300 -0.024 0.000 0.856 155 R HN 0.435 nan 8.270 nan 0.000 0.436 156 Q N 0.120 119.919 119.800 -0.003 0.000 2.084 156 Q HA -0.162 4.174 4.340 -0.008 0.000 0.202 156 Q C 2.051 178.056 176.000 0.007 0.000 0.978 156 Q CA 1.788 57.593 55.803 0.003 0.000 0.844 156 Q CB 0.045 28.785 28.738 0.003 0.000 0.898 156 Q HN 0.330 nan 8.270 nan 0.000 0.426 157 K N -0.025 120.379 120.400 0.008 0.000 2.057 157 K HA -0.113 4.202 4.320 -0.008 0.000 0.207 157 K C 2.092 178.698 176.600 0.010 0.000 1.049 157 K CA 1.344 57.637 56.287 0.011 0.000 0.931 157 K CB -0.088 32.421 32.500 0.015 0.000 0.714 157 K HN 0.013 nan 8.250 nan 0.000 0.440 158 V N 1.878 121.794 119.914 0.004 0.000 2.343 158 V HA -0.230 3.885 4.120 -0.008 0.000 0.247 158 V C 1.959 178.067 176.094 0.023 0.000 1.051 158 V CA 1.763 64.063 62.300 0.000 0.000 1.036 158 V CB -0.445 31.367 31.823 -0.018 0.000 0.654 158 V HN 0.324 nan 8.190 nan 0.000 0.451 159 E N 0.025 120.239 120.200 0.023 0.000 2.118 159 E HA -0.281 4.065 4.350 -0.008 0.000 0.195 159 E C 2.264 178.882 176.600 0.029 0.000 0.992 159 E CA 1.460 57.879 56.400 0.031 0.000 0.804 159 E CB -0.159 29.553 29.700 0.021 0.000 0.741 159 E HN 0.553 nan 8.360 nan 0.000 0.458 160 K N 1.060 121.473 120.400 0.022 0.000 2.026 160 K HA -0.150 4.165 4.320 -0.008 0.000 0.208 160 K C 2.161 178.776 176.600 0.026 0.000 1.048 160 K CA 0.900 57.200 56.287 0.021 0.000 0.929 160 K CB -0.085 32.425 32.500 0.016 0.000 0.713 160 K HN 0.064 nan 8.250 nan 0.000 0.439 161 L N 1.158 122.397 121.223 0.027 0.000 2.042 161 L HA -0.248 4.088 4.340 -0.008 0.000 0.210 161 L C 2.102 179.001 176.870 0.048 0.000 1.076 161 L CA 1.453 56.312 54.840 0.032 0.000 0.749 161 L CB -0.384 41.689 42.059 0.023 0.000 0.893 161 L HN 0.320 nan 8.230 nan 0.000 0.432 162 D N -0.555 119.884 120.400 0.065 0.000 2.178 162 D HA -0.127 4.508 4.640 -0.008 0.000 0.202 162 D C 2.317 178.648 176.300 0.051 0.000 0.974 162 D CA 0.876 54.926 54.000 0.084 0.000 0.841 162 D CB -0.008 40.862 40.800 0.118 0.000 0.953 162 D HN 0.310 nan 8.370 nan 0.000 0.478 163 R N 0.341 120.864 120.500 0.038 0.000 2.081 163 R HA -0.030 4.305 4.340 -0.008 0.000 0.235 163 R C 2.524 178.839 176.300 0.024 0.000 1.131 163 R CA 0.654 56.770 56.100 0.027 0.000 0.960 163 R CB -0.374 29.938 30.300 0.021 0.000 0.856 163 R HN 0.217 nan 8.270 nan 0.000 0.436 164 L N 0.907 122.146 121.223 0.026 0.000 2.265 164 L HA -0.085 4.250 4.340 -0.008 0.000 0.215 164 L C 0.395 177.280 176.870 0.025 0.000 1.117 164 L CA 0.853 55.707 54.840 0.023 0.000 0.782 164 L CB -0.569 41.504 42.059 0.022 0.000 0.914 164 L HN 0.212 nan 8.230 nan 0.000 0.441 165 K N 0.000 120.419 120.400 0.032 0.000 2.780 165 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 165 K CA 0.000 56.307 56.287 0.033 0.000 0.838 165 K CB 0.000 32.514 32.500 0.023 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543