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 3qjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 4.617 125.854 121.223 0.023 0.000 2.313 2 L HA 0.531 4.872 4.340 0.002 0.000 0.282 2 L C 0.998 177.882 176.870 0.024 0.000 1.092 2 L CA 0.766 55.627 54.840 0.036 0.000 0.831 2 L CB 1.448 43.544 42.059 0.062 0.000 1.159 2 L HN 0.929 nan 8.230 nan 0.000 0.442 3 S N 4.526 120.237 115.700 0.019 0.000 2.600 3 S HA 0.366 4.837 4.470 0.002 0.000 0.265 3 S C -1.760 172.846 174.600 0.010 0.000 1.325 3 S CA -0.945 57.262 58.200 0.011 0.000 1.002 3 S CB 0.562 63.766 63.200 0.007 0.000 0.921 3 S HN 0.496 nan 8.310 nan 0.000 0.554 4 P HA -0.047 nan 4.420 nan 0.000 0.215 4 P C 1.615 178.915 177.300 -0.000 0.000 1.153 4 P CA 1.951 65.052 63.100 0.002 0.000 0.853 4 P CB -0.318 31.382 31.700 0.000 0.000 0.788 5 A N -0.021 122.799 122.820 0.000 0.000 1.902 5 A HA -0.234 4.087 4.320 0.002 0.000 0.217 5 A C 2.026 179.610 177.584 0.000 0.000 1.181 5 A CA 2.118 54.155 52.037 -0.001 0.000 0.623 5 A CB -1.460 17.539 19.000 -0.002 0.000 0.818 5 A HN 0.098 nan 8.150 nan 0.000 0.443 6 D N -0.095 120.309 120.400 0.006 0.000 2.104 6 D HA -0.152 4.489 4.640 0.002 0.000 0.194 6 D C 1.933 178.233 176.300 -0.001 0.000 0.994 6 D CA 1.607 55.615 54.000 0.014 0.000 0.830 6 D CB -0.323 40.497 40.800 0.034 0.000 0.959 6 D HN 0.513 nan 8.370 nan 0.000 0.452 7 K N 0.017 120.416 120.400 -0.003 0.000 2.063 7 K HA -0.088 4.233 4.320 0.002 0.000 0.208 7 K C 2.238 178.816 176.600 -0.038 0.000 1.048 7 K CA 1.331 57.603 56.287 -0.024 0.000 0.928 7 K CB -0.222 32.271 32.500 -0.011 0.000 0.713 7 K HN 0.050 nan 8.250 nan 0.000 0.442 8 T N 1.358 115.900 114.554 -0.020 0.000 2.708 8 T HA -0.106 4.246 4.350 0.002 0.000 0.266 8 T C 1.579 176.271 174.700 -0.013 0.000 1.037 8 T CA 1.390 63.481 62.100 -0.015 0.000 1.146 8 T CB -0.283 68.581 68.868 -0.007 0.000 0.865 8 T HN 0.197 nan 8.240 nan 0.000 0.435 9 N N 0.927 119.622 118.700 -0.009 0.000 2.069 9 N HA -0.077 4.664 4.740 0.002 0.000 0.191 9 N C 1.973 177.482 175.510 -0.002 0.000 1.031 9 N CA 0.834 53.885 53.050 0.001 0.000 0.852 9 N CB -0.871 37.619 38.487 0.004 0.000 1.018 9 N HN 0.189 nan 8.380 nan 0.000 0.423 10 V N 1.143 121.028 119.914 -0.049 0.000 2.343 10 V HA -0.201 3.920 4.120 0.002 0.000 0.247 10 V C 2.235 178.275 176.094 -0.090 0.000 1.051 10 V CA 1.485 63.706 62.300 -0.131 0.000 1.036 10 V CB -0.377 31.231 31.823 -0.358 0.000 0.654 10 V HN 0.202 nan 8.190 nan 0.000 0.451 11 K N 0.357 120.710 120.400 -0.078 0.000 2.032 11 K HA -0.137 4.184 4.320 0.002 0.000 0.209 11 K C 2.199 178.830 176.600 0.053 0.000 1.048 11 K CA 1.693 57.970 56.287 -0.016 0.000 0.927 11 K CB -0.679 31.805 32.500 -0.027 0.000 0.712 11 K HN 0.481 nan 8.250 nan 0.000 0.441 12 A N 0.532 123.374 122.820 0.037 0.000 1.873 12 A HA -0.060 4.261 4.320 0.002 0.000 0.215 12 A C 2.335 179.962 177.584 0.072 0.000 1.186 12 A CA 1.866 53.931 52.037 0.046 0.000 0.616 12 A CB -1.037 17.982 19.000 0.031 0.000 0.823 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.359 121.518 122.820 0.094 0.000 1.883 13 A HA -0.231 4.090 4.320 0.002 0.000 0.217 13 A C 2.176 179.858 177.584 0.163 0.000 1.186 13 A CA 1.492 53.609 52.037 0.134 0.000 0.624 13 A CB -1.007 18.095 19.000 0.171 0.000 0.822 13 A HN 0.836 nan 8.150 nan 0.000 0.444 14 W N 0.609 121.898 121.300 -0.018 0.000 2.388 14 W HA -0.121 4.540 4.660 0.001 0.000 0.294 14 W C 2.139 178.655 176.519 -0.005 0.000 1.212 14 W CA 1.386 58.722 57.345 -0.015 0.000 1.271 14 W CB -0.396 29.018 29.460 -0.076 0.000 1.126 14 W HN 0.408 nan 8.180 nan 0.000 0.535 15 G N 0.815 109.675 108.800 0.099 0.000 2.462 15 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 15 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 15 G C 1.483 176.348 174.900 -0.058 0.000 1.121 15 G CA 0.714 45.822 45.100 0.014 0.000 0.758 15 G HN 0.041 nan 8.290 nan 0.000 0.559 16 K N 0.303 120.675 120.400 -0.046 0.000 2.366 16 K HA 0.131 4.453 4.320 0.002 0.000 0.198 16 K C 2.447 178.999 176.600 -0.080 0.000 1.044 16 K CA 0.142 56.407 56.287 -0.036 0.000 0.973 16 K CB -0.322 32.185 32.500 0.012 0.000 0.767 16 K HN 0.308 nan 8.250 nan 0.000 0.475 17 V N 0.602 120.385 119.914 -0.219 0.000 2.515 17 V HA -0.127 3.994 4.120 0.002 0.000 0.250 17 V C 1.691 177.584 176.094 -0.334 0.000 1.058 17 V CA 1.298 63.393 62.300 -0.342 0.000 1.064 17 V CB -1.244 30.129 31.823 -0.751 0.000 0.675 17 V HN 0.507 nan 8.190 nan 0.000 0.461 18 G N 0.620 109.246 108.800 -0.289 0.000 2.632 18 G HA2 -0.348 3.613 3.960 0.002 0.000 0.322 18 G HA3 -0.348 3.613 3.960 0.002 0.000 0.322 18 G C 1.132 175.853 174.900 -0.297 0.000 1.326 18 G CA 0.818 45.782 45.100 -0.226 0.000 0.986 18 G HN 1.068 nan 8.290 nan 0.000 0.541 19 A N -1.347 121.282 122.820 -0.318 0.000 2.225 19 A HA 0.023 4.344 4.320 0.002 0.000 0.215 19 A C 1.756 179.047 177.584 -0.488 0.000 1.164 19 A CA 2.039 53.857 52.037 -0.365 0.000 0.710 19 A CB -0.546 18.240 19.000 -0.356 0.000 0.780 19 A HN 0.711 nan 8.150 nan 0.000 0.473 20 H N -0.822 117.960 119.070 -0.480 0.000 2.547 20 H HA 0.243 4.800 4.556 0.002 0.000 0.266 20 H C 2.235 177.034 175.328 -0.882 0.000 0.988 20 H CA 0.612 56.199 56.048 -0.768 0.000 1.147 20 H CB -0.166 28.826 29.762 -1.282 0.000 1.365 20 H HN 0.577 nan 8.280 nan 0.000 0.589 21 A N 1.043 123.556 122.820 -0.512 0.000 1.865 21 A HA -0.149 4.172 4.320 0.002 0.000 0.217 21 A C 2.804 180.290 177.584 -0.163 0.000 1.191 21 A CA 1.728 53.529 52.037 -0.393 0.000 0.623 21 A CB -1.197 17.670 19.000 -0.223 0.000 0.826 21 A HN 0.451 nan 8.150 nan 0.000 0.444 22 G N -0.576 108.159 108.800 -0.109 0.000 2.476 22 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 22 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 22 G C 1.514 176.404 174.900 -0.016 0.000 1.164 22 G CA 1.256 46.337 45.100 -0.032 0.000 0.768 22 G HN 0.709 nan 8.290 nan 0.000 0.560 23 E N -0.304 119.860 120.200 -0.060 0.000 2.058 23 E HA -0.178 4.174 4.350 0.002 0.000 0.194 23 E C 2.156 178.844 176.600 0.147 0.000 0.997 23 E CA 0.955 57.370 56.400 0.025 0.000 0.801 23 E CB -0.386 29.332 29.700 0.029 0.000 0.746 23 E HN 0.731 nan 8.360 nan 0.000 0.450 24 Y N -0.193 120.037 120.300 -0.117 0.000 2.224 24 Y HA -0.119 4.432 4.550 0.002 0.000 0.289 24 Y C 2.580 178.465 175.900 -0.026 0.000 1.146 24 Y CA 0.127 58.144 58.100 -0.138 0.000 1.182 24 Y CB -0.273 38.053 38.460 -0.223 0.000 0.983 24 Y HN 0.249 nan 8.280 nan 0.000 0.524 25 G N 0.205 109.110 108.800 0.175 0.000 2.418 25 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 25 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 25 G C 1.845 176.797 174.900 0.086 0.000 1.158 25 G CA 0.980 46.163 45.100 0.139 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.545 26 A N 0.662 123.529 122.820 0.079 0.000 1.902 26 A HA -0.027 4.294 4.320 0.002 0.000 0.217 26 A C 2.152 179.768 177.584 0.052 0.000 1.181 26 A CA 2.021 54.096 52.037 0.063 0.000 0.623 26 A CB -0.507 18.524 19.000 0.051 0.000 0.818 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 E N -0.077 120.167 120.200 0.073 0.000 2.085 27 E HA -0.166 4.185 4.350 0.002 0.000 0.194 27 E C 2.116 178.720 176.600 0.008 0.000 0.994 27 E CA 1.168 57.606 56.400 0.063 0.000 0.801 27 E CB -0.271 29.478 29.700 0.081 0.000 0.743 27 E HN 0.537 nan 8.360 nan 0.000 0.453 28 A N 0.981 123.803 122.820 0.003 0.000 1.902 28 A HA -0.152 4.170 4.320 0.002 0.000 0.217 28 A C 2.208 179.721 177.584 -0.119 0.000 1.181 28 A CA 1.144 53.159 52.037 -0.036 0.000 0.623 28 A CB -0.642 18.364 19.000 0.009 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.837 120.292 121.223 -0.157 0.000 2.012 29 L HA -0.240 4.102 4.340 0.002 0.000 0.210 29 L C 2.710 179.248 176.870 -0.554 0.000 1.073 29 L CA 2.021 56.601 54.840 -0.434 0.000 0.748 29 L CB -0.558 41.334 42.059 -0.278 0.000 0.891 29 L HN 0.635 nan 8.230 nan 0.000 0.431 30 E N 0.424 120.530 120.200 -0.156 0.000 2.085 30 E HA -0.251 4.100 4.350 0.002 0.000 0.194 30 E C 2.322 178.910 176.600 -0.020 0.000 0.994 30 E CA 1.258 57.672 56.400 0.023 0.000 0.801 30 E CB 0.072 29.843 29.700 0.118 0.000 0.743 30 E HN 0.374 nan 8.360 nan 0.000 0.453 31 R N -0.062 120.398 120.500 -0.066 0.000 2.096 31 R HA -0.104 4.237 4.340 0.002 0.000 0.235 31 R C 2.546 178.809 176.300 -0.062 0.000 1.127 31 R CA 1.577 57.638 56.100 -0.065 0.000 0.968 31 R CB -0.376 29.878 30.300 -0.077 0.000 0.861 31 R HN 0.359 nan 8.270 nan 0.000 0.440 32 M N 0.151 119.689 119.600 -0.103 0.000 2.132 32 M HA -0.123 4.358 4.480 0.002 0.000 0.263 32 M C 1.310 177.658 176.300 0.080 0.000 1.065 32 M CA 1.688 56.999 55.300 0.018 0.000 1.122 32 M CB 0.045 32.556 32.600 -0.148 0.000 1.365 32 M HN 0.003 nan 8.290 nan 0.000 0.411 33 F N 0.686 120.684 119.950 0.080 0.000 2.146 33 F HA -0.134 4.394 4.527 0.001 0.000 0.298 33 F C 2.085 177.908 175.800 0.038 0.000 1.096 33 F CA 1.152 59.191 58.000 0.065 0.000 1.275 33 F CB -1.125 37.887 39.000 0.020 0.000 1.008 33 F HN 0.133 nan 8.300 nan 0.000 0.480 34 L N -1.266 120.057 121.223 0.167 0.000 2.044 34 L HA -0.163 4.178 4.340 0.002 0.000 0.205 34 L C 2.401 179.236 176.870 -0.058 0.000 1.075 34 L CA 1.310 56.181 54.840 0.050 0.000 0.747 34 L CB -0.786 41.280 42.059 0.011 0.000 0.903 34 L HN 0.003 nan 8.230 nan 0.000 0.435 35 S N -1.045 114.536 115.700 -0.199 0.000 2.436 35 S HA 0.044 4.515 4.470 0.002 0.000 0.228 35 S C 0.455 174.648 174.600 -0.679 0.000 1.014 35 S CA 0.786 58.656 58.200 -0.551 0.000 0.950 35 S CB 0.023 62.673 63.200 -0.917 0.000 0.784 35 S HN 0.217 nan 8.310 nan 0.000 0.504 36 F N 1.137 121.148 119.950 0.102 0.000 2.622 36 F HA 0.339 4.866 4.527 0.001 0.000 0.338 36 F C -2.029 173.860 175.800 0.149 0.000 1.334 36 F CA -2.038 56.029 58.000 0.111 0.000 1.179 36 F CB 1.366 40.429 39.000 0.104 0.000 1.471 36 F HN -0.044 nan 8.300 nan 0.000 0.576 37 P HA -0.213 nan 4.420 nan 0.000 0.218 37 P C 1.684 179.113 177.300 0.215 0.000 1.146 37 P CA 1.751 64.970 63.100 0.199 0.000 0.813 37 P CB -0.264 31.509 31.700 0.121 0.000 0.778 38 T N -2.540 112.148 114.554 0.223 0.000 2.849 38 T HA -0.167 4.184 4.350 0.002 0.000 0.270 38 T C 1.751 176.618 174.700 0.279 0.000 1.066 38 T CA 2.100 64.320 62.100 0.200 0.000 1.130 38 T CB -1.830 67.144 68.868 0.177 0.000 0.864 38 T HN 0.296 nan 8.240 nan 0.000 0.481 39 T N -0.304 114.475 114.554 0.376 0.000 3.035 39 T HA 0.105 4.456 4.350 0.002 0.000 0.268 39 T C 1.807 176.882 174.700 0.626 0.000 1.109 39 T CA 0.477 62.896 62.100 0.532 0.000 1.119 39 T CB -0.399 68.745 68.868 0.459 0.000 0.900 39 T HN 0.433 nan 8.240 nan 0.000 0.503 40 K N 1.320 121.960 120.400 0.400 0.000 2.209 40 K HA -0.092 4.229 4.320 0.002 0.000 0.204 40 K C 2.677 179.377 176.600 0.167 0.000 1.048 40 K CA 1.718 58.097 56.287 0.153 0.000 0.940 40 K CB -0.541 31.967 32.500 0.014 0.000 0.729 40 K HN 0.682 nan 8.250 nan 0.000 0.451 41 T N -1.662 112.969 114.554 0.128 0.000 2.977 41 T HA -0.169 4.182 4.350 0.002 0.000 0.271 41 T C 1.579 176.214 174.700 -0.107 0.000 1.105 41 T CA 0.931 63.011 62.100 -0.033 0.000 1.116 41 T CB -0.370 68.415 68.868 -0.138 0.000 0.878 41 T HN 0.195 nan 8.240 nan 0.000 0.509 42 Y N 0.336 120.668 120.300 0.053 0.000 2.561 42 Y HA 0.328 4.879 4.550 0.002 0.000 0.291 42 Y C 0.405 175.994 175.900 -0.518 0.000 1.141 42 Y CA -0.234 57.736 58.100 -0.217 0.000 1.303 42 Y CB -0.031 38.256 38.460 -0.287 0.000 1.015 42 Y HN 0.262 nan 8.280 nan 0.000 0.547 43 F N 0.352 120.276 119.950 -0.043 0.000 2.542 43 F HA 0.341 4.868 4.527 0.001 0.000 0.323 43 F C -1.837 173.862 175.800 -0.168 0.000 1.411 43 F CA -2.667 55.167 58.000 -0.278 0.000 1.124 43 F CB 0.558 39.276 39.000 -0.471 0.000 1.331 43 F HN -0.127 nan 8.300 nan 0.000 0.560 44 P HA -0.168 nan 4.420 nan 0.000 0.222 44 P C 1.195 178.595 177.300 0.167 0.000 1.153 44 P CA 1.504 64.665 63.100 0.102 0.000 0.798 44 P CB -0.092 31.644 31.700 0.061 0.000 0.796 45 H N -2.099 116.986 119.070 0.025 0.000 2.547 45 H HA 0.212 4.769 4.556 0.002 0.000 0.266 45 H C 0.101 175.656 175.328 0.378 0.000 0.988 45 H CA -0.552 55.571 56.048 0.126 0.000 1.147 45 H CB -1.241 28.570 29.762 0.080 0.000 1.365 45 H HN 0.158 nan 8.280 nan 0.000 0.589 46 F N 1.709 121.503 119.950 -0.260 0.000 2.469 46 F HA 0.183 4.711 4.527 0.002 0.000 0.332 46 F C 0.557 176.275 175.800 -0.137 0.000 1.103 46 F CA -1.363 56.504 58.000 -0.222 0.000 0.979 46 F CB 1.879 40.726 39.000 -0.255 0.000 1.137 46 F HN 0.014 nan 8.300 nan 0.000 0.463 47 D N 4.713 125.128 120.400 0.023 0.000 2.312 47 D HA 0.156 4.797 4.640 0.002 0.000 0.252 47 D C 0.119 176.382 176.300 -0.060 0.000 1.150 47 D CA -0.032 53.954 54.000 -0.024 0.000 0.870 47 D CB 1.290 42.069 40.800 -0.035 0.000 1.153 47 D HN 0.574 nan 8.370 nan 0.000 0.457 48 L N 3.056 124.234 121.223 -0.074 0.000 2.769 48 L HA 0.070 4.411 4.340 0.002 0.000 0.240 48 L C 1.091 177.961 176.870 -0.000 0.000 1.163 48 L CA -0.348 54.429 54.840 -0.104 0.000 0.962 48 L CB 0.016 41.883 42.059 -0.320 0.000 1.258 48 L HN 0.286 nan 8.230 nan 0.000 0.513 49 S N -2.174 113.529 115.700 0.005 0.000 2.614 49 S HA 0.130 4.601 4.470 0.002 0.000 0.265 49 S C 0.036 174.682 174.600 0.077 0.000 1.303 49 S CA -0.514 57.715 58.200 0.049 0.000 1.000 49 S CB 0.799 64.020 63.200 0.034 0.000 0.935 49 S HN 0.263 nan 8.310 nan 0.000 0.551 50 H N 0.277 119.356 119.070 0.016 0.000 3.001 50 H HA 0.371 4.928 4.556 0.002 0.000 0.334 50 H C 1.631 176.962 175.328 0.006 0.000 1.034 50 H CA 1.656 57.714 56.048 0.017 0.000 1.420 50 H CB -0.183 29.586 29.762 0.013 0.000 1.405 50 H HN 1.212 nan 8.280 nan 0.000 0.593 51 G N 3.085 111.546 108.800 -0.565 0.000 2.148 51 G HA2 -0.310 3.651 3.960 0.002 0.000 0.254 51 G HA3 -0.310 3.651 3.960 0.002 0.000 0.254 51 G C 0.401 175.194 174.900 -0.178 0.000 0.981 51 G CA 0.496 45.375 45.100 -0.368 0.000 0.670 51 G HN 0.877 nan 8.290 nan 0.000 0.528 52 S N 0.224 115.841 115.700 -0.138 0.000 2.498 52 S HA 0.564 5.035 4.470 0.002 0.000 0.281 52 S C 1.847 176.366 174.600 -0.136 0.000 1.265 52 S CA 0.702 58.831 58.200 -0.119 0.000 1.071 52 S CB 0.903 64.037 63.200 -0.111 0.000 0.894 52 S HN 1.620 nan 8.310 nan 0.000 0.491 53 A N 4.828 127.570 122.820 -0.131 0.000 2.019 53 A HA -0.105 4.216 4.320 0.002 0.000 0.219 53 A C 2.115 179.595 177.584 -0.173 0.000 1.164 53 A CA 1.497 53.461 52.037 -0.122 0.000 0.644 53 A CB -0.523 18.421 19.000 -0.094 0.000 0.805 53 A HN 0.939 nan 8.150 nan 0.000 0.449 54 Q N -0.645 118.979 119.800 -0.295 0.000 2.079 54 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 54 Q C 2.108 177.812 176.000 -0.493 0.000 0.974 54 Q CA 1.615 57.074 55.803 -0.574 0.000 0.840 54 Q CB -0.278 27.846 28.738 -1.022 0.000 0.898 54 Q HN 0.493 nan 8.270 nan 0.000 0.430 55 V N 1.432 121.170 119.914 -0.293 0.000 2.358 55 V HA -0.276 3.845 4.120 0.002 0.000 0.246 55 V C 2.274 178.383 176.094 0.025 0.000 1.047 55 V CA 1.923 64.199 62.300 -0.040 0.000 1.035 55 V CB -0.579 31.268 31.823 0.040 0.000 0.658 55 V HN 0.348 nan 8.190 nan 0.000 0.452 56 K N 0.694 121.073 120.400 -0.035 0.000 1.991 56 K HA -0.188 4.133 4.320 0.002 0.000 0.212 56 K C 2.195 178.805 176.600 0.017 0.000 1.049 56 K CA 2.063 58.342 56.287 -0.013 0.000 0.932 56 K CB -0.821 31.652 32.500 -0.045 0.000 0.717 56 K HN 0.434 nan 8.250 nan 0.000 0.441 57 G N -0.216 108.585 108.800 0.002 0.000 2.442 57 G HA2 -0.311 3.650 3.960 0.002 0.000 0.219 57 G HA3 -0.311 3.650 3.960 0.002 0.000 0.219 57 G C 1.361 176.338 174.900 0.127 0.000 1.141 57 G CA 1.451 46.577 45.100 0.043 0.000 0.763 57 G HN 0.506 nan 8.290 nan 0.000 0.554 58 H N 0.523 119.634 119.070 0.069 0.000 2.395 58 H HA 0.077 4.634 4.556 0.002 0.000 0.299 58 H C 2.722 178.144 175.328 0.157 0.000 1.070 58 H CA 1.491 57.655 56.048 0.194 0.000 1.356 58 H CB -0.495 29.489 29.762 0.371 0.000 1.401 58 H HN 0.226 nan 8.280 nan 0.000 0.524 59 G N 0.922 109.794 108.800 0.120 0.000 2.469 59 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 59 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 59 G C 1.799 176.722 174.900 0.038 0.000 1.136 59 G CA 0.831 45.968 45.100 0.062 0.000 0.759 59 G HN 0.274 nan 8.290 nan 0.000 0.562 60 K N 0.682 121.103 120.400 0.034 0.000 2.057 60 K HA -0.082 4.239 4.320 0.002 0.000 0.207 60 K C 2.407 179.025 176.600 0.031 0.000 1.049 60 K CA 1.024 57.331 56.287 0.033 0.000 0.931 60 K CB -0.162 32.355 32.500 0.028 0.000 0.714 60 K HN 0.075 nan 8.250 nan 0.000 0.440 61 K N 0.618 121.015 120.400 -0.006 0.000 2.097 61 K HA -0.032 4.289 4.320 0.002 0.000 0.205 61 K C 2.244 178.827 176.600 -0.029 0.000 1.050 61 K CA 0.694 56.969 56.287 -0.019 0.000 0.938 61 K CB -0.723 31.755 32.500 -0.037 0.000 0.718 61 K HN -0.004 nan 8.250 nan 0.000 0.442 62 V N 1.681 121.546 119.914 -0.081 0.000 2.295 62 V HA -0.243 3.878 4.120 0.002 0.000 0.246 62 V C 2.451 178.589 176.094 0.074 0.000 1.049 62 V CA 2.023 64.315 62.300 -0.013 0.000 1.024 62 V CB -0.907 30.912 31.823 -0.005 0.000 0.648 62 V HN 0.273 nan 8.190 nan 0.000 0.447 63 A N -0.151 122.748 122.820 0.132 0.000 1.908 63 A HA -0.279 4.042 4.320 0.002 0.000 0.218 63 A C 2.009 179.730 177.584 0.229 0.000 1.181 63 A CA 2.134 54.334 52.037 0.271 0.000 0.627 63 A CB -0.722 18.441 19.000 0.271 0.000 0.818 63 A HN 0.529 nan 8.150 nan 0.000 0.445 64 D N -0.048 120.437 120.400 0.140 0.000 2.123 64 D HA -0.084 4.557 4.640 0.002 0.000 0.196 64 D C 2.226 178.572 176.300 0.077 0.000 0.992 64 D CA 1.564 55.631 54.000 0.111 0.000 0.833 64 D CB -0.387 40.459 40.800 0.077 0.000 0.954 64 D HN 0.428 nan 8.370 nan 0.000 0.455 65 A N 0.370 123.221 122.820 0.053 0.000 1.902 65 A HA -0.111 4.210 4.320 0.002 0.000 0.217 65 A C 2.401 179.979 177.584 -0.009 0.000 1.181 65 A CA 0.881 52.932 52.037 0.023 0.000 0.623 65 A CB -0.710 18.301 19.000 0.019 0.000 0.818 65 A HN 0.222 nan 8.150 nan 0.000 0.443 66 L N -0.801 120.400 121.223 -0.035 0.000 2.056 66 L HA -0.152 4.189 4.340 0.002 0.000 0.207 66 L C 2.771 179.485 176.870 -0.258 0.000 1.078 66 L CA 1.727 56.476 54.840 -0.151 0.000 0.749 66 L CB -0.961 40.912 42.059 -0.310 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.591 113.847 114.554 -0.193 0.000 2.788 67 T HA -0.195 4.156 4.350 0.002 0.000 0.268 67 T C 1.722 176.410 174.700 -0.020 0.000 1.044 67 T CA 1.695 63.728 62.100 -0.112 0.000 1.139 67 T CB -0.349 68.631 68.868 0.187 0.000 0.867 67 T HN 0.278 nan 8.240 nan 0.000 0.454 68 N N 1.533 120.258 118.700 0.042 0.000 2.120 68 N HA -0.046 4.695 4.740 0.002 0.000 0.188 68 N C 1.913 177.509 175.510 0.143 0.000 1.024 68 N CA 1.587 54.708 53.050 0.118 0.000 0.852 68 N CB -0.515 38.017 38.487 0.075 0.000 1.003 68 N HN 0.375 nan 8.380 nan 0.000 0.424 69 A N 0.109 122.974 122.820 0.077 0.000 1.877 69 A HA -0.068 4.253 4.320 0.002 0.000 0.216 69 A C 2.492 180.183 177.584 0.179 0.000 1.186 69 A CA 1.735 53.851 52.037 0.132 0.000 0.620 69 A CB -0.981 18.084 19.000 0.109 0.000 0.822 69 A HN 0.161 nan 8.150 nan 0.000 0.443 70 V N -0.088 119.844 119.914 0.030 0.000 2.287 70 V HA -0.274 3.848 4.120 0.002 0.000 0.248 70 V C 3.004 179.040 176.094 -0.097 0.000 1.053 70 V CA 2.052 64.253 62.300 -0.165 0.000 1.027 70 V CB -1.202 30.379 31.823 -0.405 0.000 0.646 70 V HN 0.616 nan 8.190 nan 0.000 0.447 71 A N -1.157 121.612 122.820 -0.086 0.000 2.067 71 A HA -0.144 4.177 4.320 0.002 0.000 0.219 71 A C 1.392 178.714 177.584 -0.436 0.000 1.158 71 A CA 1.389 53.293 52.037 -0.222 0.000 0.661 71 A CB -0.500 18.373 19.000 -0.212 0.000 0.801 71 A HN 0.769 nan 8.150 nan 0.000 0.452 72 H N -2.284 116.790 119.070 0.005 0.000 2.587 72 H HA 0.291 4.848 4.556 0.002 0.000 0.245 72 H C 0.901 176.241 175.328 0.020 0.000 1.238 72 H CA -0.025 56.028 56.048 0.008 0.000 0.963 72 H CB 0.616 30.380 29.762 0.003 0.000 1.904 72 H HN 0.096 nan 8.280 nan 0.000 0.584 73 V N 0.148 120.111 119.914 0.081 0.000 2.720 73 V HA -0.197 3.924 4.120 0.002 0.000 0.256 73 V C 1.079 177.217 176.094 0.074 0.000 1.082 73 V CA 2.043 64.404 62.300 0.102 0.000 1.101 73 V CB 0.060 31.930 31.823 0.077 0.000 0.693 73 V HN 0.576 nan 8.190 nan 0.000 0.479 74 D N -0.615 119.819 120.400 0.056 0.000 2.340 74 D HA 0.041 4.682 4.640 0.002 0.000 0.220 74 D C 0.601 176.926 176.300 0.041 0.000 1.039 74 D CA 0.649 54.673 54.000 0.041 0.000 0.866 74 D CB 0.408 41.225 40.800 0.029 0.000 0.913 74 D HN 0.539 nan 8.370 nan 0.000 0.523 75 D N -0.517 119.920 120.400 0.061 0.000 2.785 75 D HA 0.152 4.793 4.640 0.002 0.000 0.324 75 D C 1.470 177.786 176.300 0.027 0.000 1.523 75 D CA -0.059 53.967 54.000 0.044 0.000 0.789 75 D CB 0.142 40.982 40.800 0.067 0.000 1.171 75 D HN -0.156 nan 8.370 nan 0.000 0.447 76 M N 0.052 119.664 119.600 0.020 0.000 2.159 76 M HA -0.008 4.473 4.480 0.002 0.000 0.263 76 M C -0.854 175.415 176.300 -0.051 0.000 1.063 76 M CA 1.589 56.883 55.300 -0.010 0.000 1.110 76 M CB -0.949 31.635 32.600 -0.027 0.000 1.374 76 M HN 0.062 nan 8.290 nan 0.000 0.411 77 P HA -0.138 nan 4.420 nan 0.000 0.215 77 P C 0.896 178.156 177.300 -0.067 0.000 1.153 77 P CA 1.361 64.418 63.100 -0.071 0.000 0.853 77 P CB -0.161 31.504 31.700 -0.059 0.000 0.788 78 N N -0.284 118.383 118.700 -0.054 0.000 2.106 78 N HA -0.135 4.606 4.740 0.002 0.000 0.188 78 N C 1.651 177.114 175.510 -0.080 0.000 1.029 78 N CA 1.661 54.675 53.050 -0.059 0.000 0.848 78 N CB -0.984 37.473 38.487 -0.050 0.000 1.007 78 N HN -0.077 nan 8.380 nan 0.000 0.423 79 A N 0.211 122.977 122.820 -0.090 0.000 1.940 79 A HA -0.045 4.276 4.320 0.002 0.000 0.219 79 A C 1.817 179.348 177.584 -0.088 0.000 1.176 79 A CA 1.148 53.109 52.037 -0.126 0.000 0.631 79 A CB -0.551 18.387 19.000 -0.105 0.000 0.814 79 A HN 0.386 nan 8.150 nan 0.000 0.446 80 L N 0.423 121.600 121.223 -0.077 0.000 2.818 80 L HA 0.056 4.397 4.340 0.002 0.000 0.243 80 L C 2.176 179.000 176.870 -0.077 0.000 1.185 80 L CA 0.519 55.315 54.840 -0.074 0.000 0.988 80 L CB 0.013 42.014 42.059 -0.097 0.000 1.292 80 L HN 0.532 nan 8.230 nan 0.000 0.519 81 S N 0.625 116.281 115.700 -0.073 0.000 2.359 81 S HA -0.258 4.213 4.470 0.002 0.000 0.224 81 S C 2.200 176.763 174.600 -0.061 0.000 1.035 81 S CA 1.149 59.305 58.200 -0.072 0.000 1.018 81 S CB -0.262 62.903 63.200 -0.058 0.000 0.876 81 S HN 0.398 nan 8.310 nan 0.000 0.448 82 A N 2.080 124.878 122.820 -0.038 0.000 1.883 82 A HA 0.089 4.410 4.320 0.002 0.000 0.217 82 A C 2.400 179.983 177.584 -0.002 0.000 1.186 82 A CA 1.566 53.593 52.037 -0.017 0.000 0.624 82 A CB -0.966 18.032 19.000 -0.002 0.000 0.822 82 A HN 0.544 nan 8.150 nan 0.000 0.444 83 L N -0.411 120.823 121.223 0.017 0.000 2.083 83 L HA -0.167 4.174 4.340 0.002 0.000 0.209 83 L C 2.858 179.790 176.870 0.102 0.000 1.083 83 L CA 1.445 56.346 54.840 0.101 0.000 0.752 83 L CB -0.369 41.732 42.059 0.070 0.000 0.899 83 L HN 0.366 nan 8.230 nan 0.000 0.433 84 S N -0.398 115.267 115.700 -0.059 0.000 2.356 84 S HA -0.184 4.287 4.470 0.002 0.000 0.223 84 S C 1.499 175.961 174.600 -0.231 0.000 1.032 84 S CA 1.319 59.421 58.200 -0.164 0.000 1.005 84 S CB -0.259 62.812 63.200 -0.216 0.000 0.867 84 S HN 0.439 nan 8.310 nan 0.000 0.449 85 D N 1.299 121.554 120.400 -0.242 0.000 2.104 85 D HA -0.083 4.558 4.640 0.002 0.000 0.194 85 D C 1.935 178.078 176.300 -0.262 0.000 0.994 85 D CA 0.669 54.420 54.000 -0.416 0.000 0.830 85 D CB -0.543 40.161 40.800 -0.159 0.000 0.959 85 D HN 0.210 nan 8.370 nan 0.000 0.452 86 L N 0.469 121.648 121.223 -0.074 0.000 2.012 86 L HA -0.201 4.140 4.340 0.002 0.000 0.210 86 L C 2.020 178.847 176.870 -0.072 0.000 1.073 86 L CA 1.996 56.808 54.840 -0.045 0.000 0.748 86 L CB -0.663 41.378 42.059 -0.031 0.000 0.891 86 L HN 0.058 nan 8.230 nan 0.000 0.431 87 H N -0.955 118.090 119.070 -0.043 0.000 2.395 87 H HA 0.120 4.677 4.556 0.002 0.000 0.299 87 H C 2.081 177.427 175.328 0.031 0.000 1.070 87 H CA 1.387 57.456 56.048 0.035 0.000 1.356 87 H CB -0.262 29.591 29.762 0.152 0.000 1.401 87 H HN 0.505 nan 8.280 nan 0.000 0.524 88 A N 0.022 122.825 122.820 -0.029 0.000 1.855 88 A HA -0.106 4.215 4.320 0.002 0.000 0.213 88 A C 1.771 179.453 177.584 0.163 0.000 1.195 88 A CA 1.376 53.374 52.037 -0.064 0.000 0.610 88 A CB -0.600 18.117 19.000 -0.472 0.000 0.837 88 A HN 0.532 nan 8.150 nan 0.000 0.444 89 H N -1.080 118.015 119.070 0.043 0.000 2.317 89 H HA 0.016 4.573 4.556 0.002 0.000 0.304 89 H C 2.200 177.551 175.328 0.038 0.000 1.067 89 H CA 1.327 57.402 56.048 0.045 0.000 1.352 89 H CB 0.150 29.922 29.762 0.017 0.000 1.398 89 H HN 0.440 nan 8.280 nan 0.000 0.510 90 K N 1.148 121.630 120.400 0.138 0.000 2.029 90 K HA -0.015 4.306 4.320 0.002 0.000 0.205 90 K C 2.026 178.650 176.600 0.039 0.000 1.042 90 K CA 0.586 56.908 56.287 0.058 0.000 0.949 90 K CB 0.090 32.594 32.500 0.007 0.000 0.740 90 K HN 0.145 nan 8.250 nan 0.000 0.442 91 L N 0.735 121.967 121.223 0.016 0.000 2.217 91 L HA 0.035 4.376 4.340 0.002 0.000 0.211 91 L C 0.553 177.514 176.870 0.151 0.000 1.107 91 L CA 0.557 55.410 54.840 0.022 0.000 0.783 91 L CB -0.283 41.718 42.059 -0.097 0.000 0.919 91 L HN 0.278 nan 8.230 nan 0.000 0.442 92 R N -0.322 120.294 120.500 0.194 0.000 3.333 92 R HA -0.139 4.202 4.340 0.002 0.000 0.256 92 R C -0.503 176.011 176.300 0.357 0.000 1.010 92 R CA -0.145 56.121 56.100 0.277 0.000 0.680 92 R CB -2.189 28.228 30.300 0.195 0.000 1.102 92 R HN 0.081 nan 8.270 nan 0.000 0.440 93 V N 1.273 121.394 119.914 0.345 0.000 2.521 93 V HA -0.020 4.101 4.120 0.002 0.000 0.286 93 V C 1.153 177.466 176.094 0.364 0.000 1.034 93 V CA -0.083 62.351 62.300 0.224 0.000 1.045 93 V CB 1.041 32.866 31.823 0.004 0.000 0.974 93 V HN 0.182 nan 8.190 nan 0.000 0.480 94 D N 8.106 128.678 120.400 0.286 0.000 2.493 94 D HA 0.021 4.662 4.640 0.002 0.000 0.240 94 D C -1.170 175.303 176.300 0.288 0.000 1.142 94 D CA -1.373 52.761 54.000 0.222 0.000 0.872 94 D CB 1.773 42.691 40.800 0.196 0.000 1.173 94 D HN 0.281 nan 8.370 nan 0.000 0.467 95 P HA -0.137 nan 4.420 nan 0.000 0.218 95 P C 1.682 179.160 177.300 0.297 0.000 1.149 95 P CA 0.407 63.740 63.100 0.388 0.000 0.817 95 P CB 0.292 32.124 31.700 0.219 0.000 0.785 96 V N 1.050 121.054 119.914 0.150 0.000 2.453 96 V HA -0.225 3.896 4.120 0.002 0.000 0.252 96 V C 2.232 178.350 176.094 0.041 0.000 1.068 96 V CA 1.873 64.218 62.300 0.075 0.000 1.070 96 V CB -1.357 30.485 31.823 0.031 0.000 0.664 96 V HN 0.164 nan 8.190 nan 0.000 0.461 97 N N -0.401 118.319 118.700 0.034 0.000 2.381 97 N HA -0.073 4.668 4.740 0.002 0.000 0.182 97 N C 1.588 176.983 175.510 -0.192 0.000 1.025 97 N CA 1.133 54.114 53.050 -0.115 0.000 0.888 97 N CB -0.307 38.065 38.487 -0.191 0.000 0.965 97 N HN 0.498 nan 8.380 nan 0.000 0.438 98 F N 1.674 121.601 119.950 -0.040 0.000 2.186 98 F HA -0.003 4.525 4.527 0.002 0.000 0.299 98 F C 2.209 177.982 175.800 -0.046 0.000 1.090 98 F CA 0.853 58.824 58.000 -0.049 0.000 1.307 98 F CB -0.024 38.941 39.000 -0.058 0.000 1.019 98 F HN -0.061 nan 8.300 nan 0.000 0.489 99 K N 0.360 120.826 120.400 0.110 0.000 2.097 99 K HA -0.138 4.183 4.320 0.002 0.000 0.206 99 K C 1.973 178.560 176.600 -0.022 0.000 1.049 99 K CA 1.248 57.556 56.287 0.036 0.000 0.933 99 K CB -0.403 32.096 32.500 -0.001 0.000 0.717 99 K HN 0.313 nan 8.250 nan 0.000 0.442 100 L N 0.451 121.590 121.223 -0.140 0.000 2.027 100 L HA -0.177 4.164 4.340 0.002 0.000 0.206 100 L C 2.445 179.302 176.870 -0.021 0.000 1.074 100 L CA 0.599 55.273 54.840 -0.278 0.000 0.745 100 L CB -0.506 41.236 42.059 -0.527 0.000 0.898 100 L HN 0.150 nan 8.230 nan 0.000 0.433 101 L N -0.477 120.724 121.223 -0.036 0.000 2.093 101 L HA -0.124 4.217 4.340 0.002 0.000 0.208 101 L C 2.577 179.479 176.870 0.053 0.000 1.085 101 L CA 1.654 56.490 54.840 -0.007 0.000 0.755 101 L CB -0.517 41.499 42.059 -0.072 0.000 0.904 101 L HN 0.069 nan 8.230 nan 0.000 0.435 102 S N -1.196 114.551 115.700 0.078 0.000 2.370 102 S HA -0.276 4.196 4.470 0.002 0.000 0.226 102 S C 1.950 176.647 174.600 0.163 0.000 1.033 102 S CA 1.456 59.725 58.200 0.114 0.000 1.011 102 S CB -0.639 62.627 63.200 0.111 0.000 0.852 102 S HN 0.755 nan 8.310 nan 0.000 0.457 103 H N 0.585 119.702 119.070 0.079 0.000 2.352 103 H HA -0.056 4.501 4.556 0.002 0.000 0.299 103 H C 2.017 177.410 175.328 0.108 0.000 1.097 103 H CA 1.646 57.761 56.048 0.112 0.000 1.311 103 H CB -0.732 29.104 29.762 0.123 0.000 1.377 103 H HN 0.381 nan 8.280 nan 0.000 0.504 104 C N -0.166 119.127 119.300 -0.013 0.000 2.464 104 C HA 0.064 4.525 4.460 0.002 0.000 0.278 104 C C 2.930 177.868 174.990 -0.086 0.000 1.375 104 C CA 0.366 59.318 59.018 -0.110 0.000 1.761 104 C CB -1.012 26.732 27.740 0.007 0.000 1.944 104 C HN 0.533 nan 8.230 nan 0.000 0.509 105 L N 0.157 121.380 121.223 -0.000 0.000 2.056 105 L HA -0.125 4.217 4.340 0.002 0.000 0.207 105 L C 2.553 179.440 176.870 0.028 0.000 1.078 105 L CA 1.309 56.181 54.840 0.054 0.000 0.749 105 L CB -0.462 41.677 42.059 0.134 0.000 0.901 105 L HN 0.360 nan 8.230 nan 0.000 0.433 106 L N -1.130 120.108 121.223 0.024 0.000 2.046 106 L HA -0.203 4.138 4.340 0.002 0.000 0.208 106 L C 2.523 179.223 176.870 -0.284 0.000 1.077 106 L CA 0.943 55.783 54.840 0.001 0.000 0.747 106 L CB -0.486 41.663 42.059 0.149 0.000 0.896 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 V N -0.471 119.260 119.914 -0.305 0.000 2.343 107 V HA -0.282 3.840 4.120 0.002 0.000 0.247 107 V C 2.543 178.437 176.094 -0.334 0.000 1.051 107 V CA 2.305 64.386 62.300 -0.365 0.000 1.036 107 V CB -0.685 30.917 31.823 -0.367 0.000 0.654 107 V HN 0.493 nan 8.190 nan 0.000 0.451 108 T N 0.323 114.735 114.554 -0.236 0.000 2.777 108 T HA -0.097 4.254 4.350 0.002 0.000 0.266 108 T C 1.893 176.445 174.700 -0.247 0.000 1.040 108 T CA 1.419 63.406 62.100 -0.190 0.000 1.141 108 T CB -0.269 68.533 68.868 -0.110 0.000 0.868 108 T HN 0.294 nan 8.240 nan 0.000 0.444 109 L N 0.808 121.889 121.223 -0.238 0.000 2.046 109 L HA -0.113 4.228 4.340 0.002 0.000 0.208 109 L C 3.071 179.689 176.870 -0.420 0.000 1.077 109 L CA 1.277 55.982 54.840 -0.225 0.000 0.747 109 L CB -0.716 41.325 42.059 -0.031 0.000 0.896 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.076 122.400 122.820 -0.827 0.000 1.902 110 A HA -0.179 4.142 4.320 0.002 0.000 0.217 110 A C 2.462 179.753 177.584 -0.487 0.000 1.181 110 A CA 1.776 53.199 52.037 -1.023 0.000 0.623 110 A CB -0.713 17.516 19.000 -1.285 0.000 0.818 110 A HN 0.409 nan 8.150 nan 0.000 0.443 111 A N -2.249 120.310 122.820 -0.436 0.000 2.121 111 A HA -0.085 4.236 4.320 0.002 0.000 0.218 111 A C 1.872 179.136 177.584 -0.533 0.000 1.154 111 A CA 1.400 53.181 52.037 -0.427 0.000 0.679 111 A CB -0.559 18.174 19.000 -0.445 0.000 0.795 111 A HN 0.687 nan 8.150 nan 0.000 0.458 112 H N -1.882 116.968 119.070 -0.367 0.000 3.017 112 H HA 0.334 4.891 4.556 0.002 0.000 0.255 112 H C -0.187 175.025 175.328 -0.193 0.000 0.990 112 H CA 0.270 56.107 56.048 -0.351 0.000 1.205 112 H CB 0.553 29.893 29.762 -0.703 0.000 1.460 112 H HN 0.305 nan 8.280 nan 0.000 0.478 113 L N 3.081 124.270 121.223 -0.058 0.000 2.637 113 L HA 0.218 4.559 4.340 0.002 0.000 0.241 113 L C -1.748 175.142 176.870 0.033 0.000 1.398 113 L CA -1.284 53.564 54.840 0.014 0.000 0.895 113 L CB 1.505 43.602 42.059 0.062 0.000 1.183 113 L HN -0.075 nan 8.230 nan 0.000 0.497 114 P HA -0.204 nan 4.420 nan 0.000 0.216 114 P C 1.438 178.778 177.300 0.067 0.000 1.150 114 P CA 1.425 64.541 63.100 0.027 0.000 0.837 114 P CB 0.526 32.221 31.700 -0.008 0.000 0.786 115 A N 0.126 122.978 122.820 0.053 0.000 1.929 115 A HA -0.149 4.172 4.320 0.002 0.000 0.216 115 A C 2.140 179.769 177.584 0.075 0.000 1.176 115 A CA 1.536 53.606 52.037 0.054 0.000 0.628 115 A CB -1.002 18.021 19.000 0.038 0.000 0.816 115 A HN 0.093 nan 8.150 nan 0.000 0.444 116 E N -1.206 119.053 120.200 0.098 0.000 2.158 116 E HA 0.037 4.388 4.350 0.002 0.000 0.191 116 E C 0.452 177.147 176.600 0.159 0.000 0.982 116 E CA 0.254 56.722 56.400 0.114 0.000 0.823 116 E CB -0.202 29.570 29.700 0.120 0.000 0.766 116 E HN 0.519 nan 8.360 nan 0.000 0.468 117 F N 2.472 122.433 119.950 0.019 0.000 2.705 117 F HA 0.080 4.608 4.527 0.002 0.000 0.355 117 F C 0.358 176.185 175.800 0.045 0.000 1.172 117 F CA -0.361 57.651 58.000 0.020 0.000 1.332 117 F CB -0.832 38.152 39.000 -0.026 0.000 1.621 117 F HN -0.190 nan 8.300 nan 0.000 0.605 118 T N -0.350 114.175 114.554 -0.047 0.000 2.766 118 T HA 0.172 4.523 4.350 0.002 0.000 0.295 118 T C -1.466 173.140 174.700 -0.155 0.000 1.024 118 T CA -1.416 60.648 62.100 -0.060 0.000 1.018 118 T CB 0.971 69.824 68.868 -0.025 0.000 1.002 118 T HN 0.045 nan 8.240 nan 0.000 0.532 119 P HA -0.086 nan 4.420 nan 0.000 0.216 119 P C 1.714 178.944 177.300 -0.116 0.000 1.153 119 P CA 1.731 64.775 63.100 -0.093 0.000 0.858 119 P CB -0.382 31.286 31.700 -0.054 0.000 0.789 120 A N -0.778 121.994 122.820 -0.080 0.000 1.877 120 A HA -0.156 4.165 4.320 0.002 0.000 0.216 120 A C 2.357 179.904 177.584 -0.063 0.000 1.186 120 A CA 1.876 53.875 52.037 -0.063 0.000 0.620 120 A CB -1.653 17.324 19.000 -0.037 0.000 0.822 120 A HN 0.048 nan 8.150 nan 0.000 0.443 121 V N -0.464 119.406 119.914 -0.074 0.000 2.515 121 V HA -0.259 3.862 4.120 0.002 0.000 0.250 121 V C 2.367 178.411 176.094 -0.083 0.000 1.058 121 V CA 2.109 64.377 62.300 -0.053 0.000 1.064 121 V CB -1.044 30.766 31.823 -0.022 0.000 0.675 121 V HN 0.854 nan 8.190 nan 0.000 0.461 122 H N 0.371 119.176 119.070 -0.442 0.000 2.319 122 H HA -0.216 4.341 4.556 0.002 0.000 0.299 122 H C 2.249 177.472 175.328 -0.175 0.000 1.092 122 H CA 1.547 57.242 56.048 -0.588 0.000 1.302 122 H CB 0.126 29.360 29.762 -0.881 0.000 1.373 122 H HN 0.426 nan 8.280 nan 0.000 0.497 123 A N 0.132 122.901 122.820 -0.085 0.000 1.898 123 A HA -0.155 4.166 4.320 0.002 0.000 0.216 123 A C 2.612 180.211 177.584 0.025 0.000 1.181 123 A CA 1.640 53.631 52.037 -0.077 0.000 0.620 123 A CB -0.776 18.161 19.000 -0.105 0.000 0.819 123 A HN 0.497 nan 8.150 nan 0.000 0.442 124 S N -0.067 115.652 115.700 0.031 0.000 2.370 124 S HA -0.132 4.339 4.470 0.002 0.000 0.226 124 S C 1.838 176.522 174.600 0.139 0.000 1.033 124 S CA 1.553 59.792 58.200 0.065 0.000 1.011 124 S CB -0.479 62.743 63.200 0.037 0.000 0.852 124 S HN 0.499 nan 8.310 nan 0.000 0.457 125 L N 0.995 122.318 121.223 0.167 0.000 2.046 125 L HA -0.169 4.172 4.340 0.002 0.000 0.208 125 L C 2.402 179.454 176.870 0.303 0.000 1.077 125 L CA 1.597 56.598 54.840 0.268 0.000 0.747 125 L CB -0.582 41.659 42.059 0.303 0.000 0.896 125 L HN 0.307 nan 8.230 nan 0.000 0.432 126 D N 0.091 120.643 120.400 0.253 0.000 2.104 126 D HA -0.214 4.427 4.640 0.002 0.000 0.194 126 D C 2.149 178.533 176.300 0.139 0.000 0.994 126 D CA 1.441 55.566 54.000 0.208 0.000 0.830 126 D CB 0.162 41.071 40.800 0.180 0.000 0.959 126 D HN 0.119 nan 8.370 nan 0.000 0.452 127 K N -0.850 119.624 120.400 0.122 0.000 2.097 127 K HA -0.111 4.210 4.320 0.002 0.000 0.205 127 K C 2.040 178.700 176.600 0.101 0.000 1.050 127 K CA 0.899 57.237 56.287 0.085 0.000 0.938 127 K CB -0.336 32.207 32.500 0.073 0.000 0.718 127 K HN 0.221 nan 8.250 nan 0.000 0.442 128 F N 1.966 121.927 119.950 0.018 0.000 2.075 128 F HA -0.167 4.361 4.527 0.002 0.000 0.297 128 F C 1.711 177.506 175.800 -0.008 0.000 1.113 128 F CA 1.404 59.403 58.000 -0.003 0.000 1.218 128 F CB -0.288 38.710 39.000 -0.004 0.000 0.984 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N -0.046 121.111 121.223 -0.110 0.000 2.141 129 L HA -0.113 4.228 4.340 0.002 0.000 0.209 129 L C 2.743 179.512 176.870 -0.169 0.000 1.094 129 L CA 0.936 55.647 54.840 -0.214 0.000 0.763 129 L CB -1.135 40.946 42.059 0.036 0.000 0.908 129 L HN 0.278 nan 8.230 nan 0.000 0.437 130 A N -0.666 122.104 122.820 -0.084 0.000 1.930 130 A HA -0.146 4.175 4.320 0.002 0.000 0.217 130 A C 2.505 180.009 177.584 -0.133 0.000 1.175 130 A CA 1.850 53.845 52.037 -0.071 0.000 0.627 130 A CB -0.432 18.555 19.000 -0.021 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 S N -0.414 115.185 115.700 -0.168 0.000 2.383 131 S HA -0.092 4.379 4.470 0.002 0.000 0.227 131 S C 1.863 176.307 174.600 -0.259 0.000 1.026 131 S CA 1.280 59.373 58.200 -0.179 0.000 0.981 131 S CB -0.326 62.792 63.200 -0.136 0.000 0.818 131 S HN 0.341 nan 8.310 nan 0.000 0.472 132 V N 1.736 121.417 119.914 -0.389 0.000 2.307 132 V HA -0.144 3.977 4.120 0.002 0.000 0.245 132 V C 2.403 178.309 176.094 -0.314 0.000 1.045 132 V CA 1.848 63.914 62.300 -0.390 0.000 1.024 132 V CB -0.910 30.602 31.823 -0.518 0.000 0.651 132 V HN 0.422 nan 8.190 nan 0.000 0.449 133 S N -0.374 115.166 115.700 -0.268 0.000 2.368 133 S HA -0.209 4.262 4.470 0.002 0.000 0.225 133 S C 2.087 176.430 174.600 -0.429 0.000 1.030 133 S CA 1.914 59.918 58.200 -0.328 0.000 0.999 133 S CB -0.448 62.684 63.200 -0.115 0.000 0.844 133 S HN 0.670 nan 8.310 nan 0.000 0.459 134 T N 2.244 116.634 114.554 -0.274 0.000 2.684 134 T HA -0.091 4.260 4.350 0.002 0.000 0.267 134 T C 1.949 176.490 174.700 -0.265 0.000 1.036 134 T CA 1.411 63.374 62.100 -0.228 0.000 1.148 134 T CB -0.486 68.293 68.868 -0.149 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.470 121.227 119.914 -0.260 0.000 2.287 135 V HA -0.117 4.004 4.120 0.002 0.000 0.248 135 V C 2.427 178.325 176.094 -0.327 0.000 1.053 135 V CA 1.516 63.669 62.300 -0.245 0.000 1.027 135 V CB -0.639 31.061 31.823 -0.206 0.000 0.646 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N 0.599 121.557 121.223 -0.442 0.000 2.456 136 L HA -0.077 4.264 4.340 0.002 0.000 0.224 136 L C 2.077 178.527 176.870 -0.700 0.000 1.148 136 L CA 1.638 56.145 54.840 -0.556 0.000 0.825 136 L CB -0.628 41.029 42.059 -0.670 0.000 0.937 136 L HN 0.592 nan 8.230 nan 0.000 0.450 137 T N -5.635 108.509 114.554 -0.682 0.000 3.129 137 T HA 0.054 4.405 4.350 0.002 0.000 0.267 137 T C 1.462 175.861 174.700 -0.502 0.000 1.018 137 T CA 0.325 62.045 62.100 -0.633 0.000 0.903 137 T CB 0.172 68.863 68.868 -0.295 0.000 1.067 137 T HN 0.250 nan 8.240 nan 0.000 0.549 138 S N 0.768 116.234 115.700 -0.392 0.000 2.593 138 S HA 0.200 4.671 4.470 0.002 0.000 0.217 138 S C 1.331 175.804 174.600 -0.213 0.000 0.966 138 S CA -0.417 57.647 58.200 -0.228 0.000 0.914 138 S CB -0.167 62.929 63.200 -0.174 0.000 0.776 138 S HN 0.223 nan 8.310 nan 0.000 0.523 139 K N 1.063 121.243 120.400 -0.367 0.000 2.455 139 K HA 0.269 4.590 4.320 0.002 0.000 0.206 139 K C -0.945 175.602 176.600 -0.089 0.000 1.027 139 K CA -0.302 55.845 56.287 -0.233 0.000 1.113 139 K CB -0.114 32.163 32.500 -0.371 0.000 0.850 139 K HN 0.447 nan 8.250 nan 0.000 0.503 140 Y N 2.456 122.790 120.300 0.056 0.000 2.480 140 Y HA 0.066 4.617 4.550 0.002 0.000 0.338 140 Y C 1.296 177.254 175.900 0.097 0.000 1.220 140 Y CA -0.034 58.127 58.100 0.102 0.000 1.430 140 Y CB 0.462 38.957 38.460 0.058 0.000 1.311 140 Y HN 0.081 nan 8.280 nan 0.000 0.575 141 R N 0.000 120.650 120.500 0.251 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.176 56.100 0.127 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535