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 2hhb_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.764 125.001 121.223 0.023 0.000 2.313 2 L HA 0.466 4.797 4.340 -0.016 0.000 0.282 2 L C 1.098 177.979 176.870 0.019 0.000 1.092 2 L CA 0.128 54.989 54.840 0.035 0.000 0.831 2 L CB 1.480 43.577 42.059 0.063 0.000 1.159 2 L HN 0.966 nan 8.230 nan 0.000 0.442 3 S N 3.731 119.438 115.700 0.012 0.000 2.600 3 S HA 0.254 4.715 4.470 -0.016 0.000 0.265 3 S C -1.781 172.820 174.600 0.003 0.000 1.325 3 S CA -1.104 57.099 58.200 0.005 0.000 1.002 3 S CB 0.881 64.082 63.200 0.001 0.000 0.921 3 S HN 0.407 nan 8.310 nan 0.000 0.554 4 P HA 0.009 nan 4.420 nan 0.000 0.217 4 P C 1.504 178.799 177.300 -0.008 0.000 1.150 4 P CA 1.747 64.844 63.100 -0.005 0.000 0.832 4 P CB -0.344 31.353 31.700 -0.005 0.000 0.787 5 A N 0.182 122.998 122.820 -0.007 0.000 1.898 5 A HA -0.203 4.108 4.320 -0.016 0.000 0.216 5 A C 2.022 179.599 177.584 -0.011 0.000 1.181 5 A CA 1.872 53.903 52.037 -0.009 0.000 0.620 5 A CB -1.363 17.632 19.000 -0.008 0.000 0.819 5 A HN 0.083 nan 8.150 nan 0.000 0.442 6 D N 0.104 120.501 120.400 -0.006 0.000 2.123 6 D HA -0.157 4.474 4.640 -0.016 0.000 0.196 6 D C 1.873 178.159 176.300 -0.025 0.000 0.992 6 D CA 1.565 55.563 54.000 -0.003 0.000 0.833 6 D CB -0.280 40.531 40.800 0.018 0.000 0.954 6 D HN 0.540 nan 8.370 nan 0.000 0.455 7 K N 0.089 120.475 120.400 -0.025 0.000 2.097 7 K HA -0.056 4.255 4.320 -0.016 0.000 0.206 7 K C 2.192 178.756 176.600 -0.061 0.000 1.049 7 K CA 1.045 57.300 56.287 -0.053 0.000 0.933 7 K CB -0.169 32.312 32.500 -0.033 0.000 0.717 7 K HN 0.032 nan 8.250 nan 0.000 0.442 8 T N 1.533 116.066 114.554 -0.035 0.000 2.746 8 T HA -0.092 4.249 4.350 -0.016 0.000 0.267 8 T C 1.556 176.241 174.700 -0.024 0.000 1.039 8 T CA 1.327 63.411 62.100 -0.027 0.000 1.142 8 T CB -0.231 68.627 68.868 -0.016 0.000 0.866 8 T HN 0.198 nan 8.240 nan 0.000 0.444 9 N N 0.942 119.627 118.700 -0.024 0.000 2.120 9 N HA -0.058 4.673 4.740 -0.016 0.000 0.188 9 N C 1.967 177.466 175.510 -0.019 0.000 1.024 9 N CA 0.765 53.807 53.050 -0.014 0.000 0.852 9 N CB -0.794 37.686 38.487 -0.012 0.000 1.003 9 N HN 0.211 nan 8.380 nan 0.000 0.424 10 V N 1.505 121.372 119.914 -0.079 0.000 2.358 10 V HA -0.176 3.935 4.120 -0.016 0.000 0.246 10 V C 2.121 178.163 176.094 -0.085 0.000 1.047 10 V CA 1.454 63.656 62.300 -0.164 0.000 1.035 10 V CB -0.386 31.165 31.823 -0.454 0.000 0.658 10 V HN 0.295 nan 8.190 nan 0.000 0.452 11 K N 0.277 120.628 120.400 -0.082 0.000 2.147 11 K HA -0.113 4.198 4.320 -0.016 0.000 0.205 11 K C 2.227 178.856 176.600 0.048 0.000 1.049 11 K CA 1.473 57.752 56.287 -0.012 0.000 0.936 11 K CB -0.335 32.147 32.500 -0.031 0.000 0.722 11 K HN 0.495 nan 8.250 nan 0.000 0.446 12 A N 1.119 123.959 122.820 0.033 0.000 1.930 12 A HA 0.048 4.359 4.320 -0.016 0.000 0.215 12 A C 2.299 179.928 177.584 0.075 0.000 1.176 12 A CA 1.349 53.413 52.037 0.044 0.000 0.632 12 A CB -0.419 18.599 19.000 0.029 0.000 0.819 12 A HN 0.287 nan 8.150 nan 0.000 0.445 13 A N -1.602 121.279 122.820 0.102 0.000 1.929 13 A HA -0.130 4.181 4.320 -0.016 0.000 0.216 13 A C 2.081 179.769 177.584 0.174 0.000 1.176 13 A CA 1.182 53.305 52.037 0.144 0.000 0.628 13 A CB -0.728 18.381 19.000 0.181 0.000 0.816 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 0.837 122.135 121.300 -0.003 0.000 2.518 14 W HA -0.041 4.610 4.660 -0.015 0.000 0.273 14 W C 1.943 178.465 176.519 0.006 0.000 1.247 14 W CA 1.022 58.371 57.345 0.007 0.000 1.288 14 W CB -0.236 29.195 29.460 -0.048 0.000 1.107 14 W HN 0.395 nan 8.180 nan 0.000 0.586 15 G N 1.339 110.206 108.800 0.113 0.000 2.446 15 G HA2 -0.383 3.568 3.960 -0.016 0.000 0.217 15 G HA3 -0.383 3.568 3.960 -0.016 0.000 0.217 15 G C 1.435 176.310 174.900 -0.041 0.000 1.168 15 G CA 1.523 46.639 45.100 0.027 0.000 0.771 15 G HN 0.154 nan 8.290 nan 0.000 0.551 16 K N 0.141 120.532 120.400 -0.016 0.000 2.147 16 K HA 0.016 4.326 4.320 -0.016 0.000 0.205 16 K C 2.459 179.025 176.600 -0.057 0.000 1.049 16 K CA 0.948 57.229 56.287 -0.010 0.000 0.936 16 K CB -0.490 32.033 32.500 0.038 0.000 0.722 16 K HN 0.203 nan 8.250 nan 0.000 0.446 17 V N -0.313 119.488 119.914 -0.189 0.000 2.358 17 V HA -0.068 4.042 4.120 -0.016 0.000 0.246 17 V C 1.829 177.696 176.094 -0.377 0.000 1.047 17 V CA 1.524 63.625 62.300 -0.332 0.000 1.035 17 V CB -1.153 30.217 31.823 -0.754 0.000 0.658 17 V HN 0.690 nan 8.190 nan 0.000 0.452 18 G N 0.499 109.070 108.800 -0.383 0.000 2.704 18 G HA2 -0.420 3.531 3.960 -0.016 0.000 0.344 18 G HA3 -0.420 3.531 3.960 -0.016 0.000 0.344 18 G C 1.149 175.841 174.900 -0.348 0.000 1.200 18 G CA 1.053 45.982 45.100 -0.285 0.000 0.962 18 G HN 1.169 nan 8.290 nan 0.000 0.552 19 A N -1.337 121.243 122.820 -0.399 0.000 2.238 19 A HA 0.374 4.685 4.320 -0.016 0.000 0.210 19 A C 1.598 178.857 177.584 -0.541 0.000 1.179 19 A CA 1.283 53.068 52.037 -0.420 0.000 0.827 19 A CB -0.135 18.621 19.000 -0.407 0.000 0.856 19 A HN 0.683 nan 8.150 nan 0.000 0.488 20 H N -0.478 118.293 119.070 -0.498 0.000 2.533 20 H HA 0.296 4.842 4.556 -0.016 0.000 0.271 20 H C 2.086 176.917 175.328 -0.829 0.000 1.000 20 H CA 0.545 56.148 56.048 -0.742 0.000 1.149 20 H CB -0.026 28.981 29.762 -1.259 0.000 1.375 20 H HN 0.545 nan 8.280 nan 0.000 0.582 21 A N 0.656 123.187 122.820 -0.482 0.000 1.908 21 A HA -0.111 4.200 4.320 -0.016 0.000 0.218 21 A C 2.734 180.229 177.584 -0.149 0.000 1.181 21 A CA 1.611 53.425 52.037 -0.373 0.000 0.627 21 A CB -0.898 17.951 19.000 -0.250 0.000 0.818 21 A HN 0.451 nan 8.150 nan 0.000 0.445 22 G N -0.923 107.807 108.800 -0.118 0.000 2.421 22 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.217 22 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.217 22 G C 1.466 176.353 174.900 -0.022 0.000 1.143 22 G CA 0.962 46.041 45.100 -0.035 0.000 0.784 22 G HN 0.655 nan 8.290 nan 0.000 0.541 23 E N -0.531 119.629 120.200 -0.066 0.000 2.107 23 E HA -0.076 4.265 4.350 -0.016 0.000 0.191 23 E C 1.928 178.597 176.600 0.115 0.000 0.982 23 E CA 0.414 56.818 56.400 0.006 0.000 0.809 23 E CB -0.217 29.472 29.700 -0.018 0.000 0.756 23 E HN 0.712 nan 8.360 nan 0.000 0.459 24 Y N -0.304 119.917 120.300 -0.133 0.000 2.200 24 Y HA -0.099 4.442 4.550 -0.016 0.000 0.290 24 Y C 2.545 178.414 175.900 -0.052 0.000 1.137 24 Y CA 0.227 58.229 58.100 -0.163 0.000 1.163 24 Y CB -0.238 38.092 38.460 -0.217 0.000 0.988 24 Y HN 0.222 nan 8.280 nan 0.000 0.518 25 G N 0.309 109.199 108.800 0.149 0.000 2.476 25 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.218 25 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.218 25 G C 1.827 176.758 174.900 0.053 0.000 1.164 25 G CA 1.112 46.272 45.100 0.099 0.000 0.768 25 G HN 0.450 nan 8.290 nan 0.000 0.560 26 A N 0.497 123.352 122.820 0.057 0.000 1.930 26 A HA 0.004 4.314 4.320 -0.016 0.000 0.217 26 A C 2.165 179.780 177.584 0.051 0.000 1.175 26 A CA 1.982 54.051 52.037 0.054 0.000 0.627 26 A CB -0.430 18.602 19.000 0.055 0.000 0.815 26 A HN 0.510 nan 8.150 nan 0.000 0.443 27 E N 0.001 120.241 120.200 0.067 0.000 2.077 27 E HA -0.122 4.219 4.350 -0.016 0.000 0.193 27 E C 2.102 178.707 176.600 0.008 0.000 0.989 27 E CA 1.026 57.464 56.400 0.063 0.000 0.800 27 E CB -0.260 29.490 29.700 0.084 0.000 0.746 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 A N 1.094 123.911 122.820 -0.005 0.000 1.933 28 A HA -0.147 4.163 4.320 -0.016 0.000 0.218 28 A C 2.201 179.713 177.584 -0.120 0.000 1.175 28 A CA 1.151 53.162 52.037 -0.044 0.000 0.628 28 A CB -0.639 18.354 19.000 -0.011 0.000 0.814 28 A HN 0.308 nan 8.150 nan 0.000 0.444 29 L N -0.840 120.290 121.223 -0.156 0.000 2.017 29 L HA -0.228 4.102 4.340 -0.016 0.000 0.208 29 L C 2.676 179.223 176.870 -0.539 0.000 1.073 29 L CA 1.981 56.567 54.840 -0.423 0.000 0.745 29 L CB -0.567 41.320 42.059 -0.286 0.000 0.894 29 L HN 0.611 nan 8.230 nan 0.000 0.432 30 E N 0.406 120.522 120.200 -0.140 0.000 2.110 30 E HA -0.235 4.106 4.350 -0.016 0.000 0.193 30 E C 2.335 178.931 176.600 -0.006 0.000 0.988 30 E CA 1.034 57.461 56.400 0.045 0.000 0.804 30 E CB 0.104 29.893 29.700 0.149 0.000 0.745 30 E HN 0.358 nan 8.360 nan 0.000 0.458 31 R N 0.011 120.479 120.500 -0.053 0.000 2.081 31 R HA -0.132 4.199 4.340 -0.016 0.000 0.235 31 R C 2.565 178.844 176.300 -0.036 0.000 1.131 31 R CA 1.788 57.861 56.100 -0.045 0.000 0.960 31 R CB -0.364 29.906 30.300 -0.049 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.436 32 M N 0.076 119.627 119.600 -0.081 0.000 2.086 32 M HA -0.163 4.307 4.480 -0.016 0.000 0.261 32 M C 1.377 177.717 176.300 0.067 0.000 1.067 32 M CA 1.797 57.112 55.300 0.026 0.000 1.116 32 M CB -0.029 32.484 32.600 -0.146 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.579 120.580 119.950 0.084 0.000 2.216 33 F HA -0.133 4.384 4.527 -0.016 0.000 0.300 33 F C 2.033 177.855 175.800 0.036 0.000 1.085 33 F CA 1.091 59.130 58.000 0.065 0.000 1.326 33 F CB -0.962 38.052 39.000 0.024 0.000 1.027 33 F HN 0.178 nan 8.300 nan 0.000 0.497 34 L N -1.819 119.498 121.223 0.157 0.000 2.162 34 L HA -0.065 4.266 4.340 -0.016 0.000 0.205 34 L C 2.271 179.101 176.870 -0.067 0.000 1.086 34 L CA 0.803 55.672 54.840 0.049 0.000 0.778 34 L CB -0.539 41.526 42.059 0.010 0.000 0.928 34 L HN -0.035 nan 8.230 nan 0.000 0.446 35 S N -0.848 114.732 115.700 -0.199 0.000 2.458 35 S HA 0.122 4.583 4.470 -0.016 0.000 0.223 35 S C 0.360 174.486 174.600 -0.790 0.000 1.019 35 S CA 0.512 58.377 58.200 -0.559 0.000 0.937 35 S CB 0.148 62.807 63.200 -0.902 0.000 0.788 35 S HN 0.199 nan 8.310 nan 0.000 0.511 36 F N 1.316 121.322 119.950 0.095 0.000 2.660 36 F HA 0.367 4.902 4.527 0.013 0.000 0.352 36 F C -2.141 173.746 175.800 0.146 0.000 1.257 36 F CA -2.060 56.003 58.000 0.105 0.000 1.200 36 F CB 1.322 40.381 39.000 0.099 0.000 1.473 36 F HN -0.044 nan 8.300 nan 0.000 0.561 37 P HA -0.163 nan 4.420 nan 0.000 0.221 37 P C 1.647 179.076 177.300 0.214 0.000 1.145 37 P CA 1.472 64.691 63.100 0.198 0.000 0.795 37 P CB -0.239 31.530 31.700 0.116 0.000 0.775 38 T N -2.883 111.806 114.554 0.225 0.000 2.929 38 T HA -0.138 4.203 4.350 -0.016 0.000 0.271 38 T C 1.699 176.557 174.700 0.264 0.000 1.085 38 T CA 1.907 64.124 62.100 0.195 0.000 1.125 38 T CB -1.813 67.161 68.868 0.177 0.000 0.874 38 T HN 0.261 nan 8.240 nan 0.000 0.494 39 T N -0.142 114.631 114.554 0.364 0.000 3.007 39 T HA 0.067 4.407 4.350 -0.016 0.000 0.270 39 T C 1.743 176.807 174.700 0.607 0.000 1.107 39 T CA 0.596 62.999 62.100 0.506 0.000 1.118 39 T CB -0.462 68.680 68.868 0.457 0.000 0.889 39 T HN 0.437 nan 8.240 nan 0.000 0.506 40 K N 1.286 121.935 120.400 0.415 0.000 2.365 40 K HA -0.028 4.283 4.320 -0.016 0.000 0.199 40 K C 2.522 179.224 176.600 0.170 0.000 1.045 40 K CA 1.371 57.801 56.287 0.239 0.000 0.962 40 K CB -0.320 32.211 32.500 0.051 0.000 0.759 40 K HN 0.672 nan 8.250 nan 0.000 0.469 41 T N -1.889 112.719 114.554 0.090 0.000 2.977 41 T HA -0.151 4.190 4.350 -0.016 0.000 0.271 41 T C 1.422 175.962 174.700 -0.268 0.000 1.105 41 T CA 0.913 62.938 62.100 -0.125 0.000 1.116 41 T CB -0.270 68.447 68.868 -0.251 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N -0.168 120.150 120.300 0.031 0.000 2.482 42 Y HA 0.425 4.962 4.550 -0.020 0.000 0.270 42 Y C 0.525 176.138 175.900 -0.477 0.000 1.152 42 Y CA -0.781 57.181 58.100 -0.229 0.000 1.292 42 Y CB 0.175 38.434 38.460 -0.335 0.000 1.070 42 Y HN 0.247 nan 8.280 nan 0.000 0.528 43 F N 0.528 120.486 119.950 0.013 0.000 2.831 43 F HA 0.336 4.851 4.527 -0.020 0.000 0.355 43 F C -1.716 174.018 175.800 -0.111 0.000 1.341 43 F CA -2.063 55.801 58.000 -0.226 0.000 1.201 43 F CB 0.477 39.192 39.000 -0.475 0.000 1.058 43 F HN -0.096 nan 8.300 nan 0.000 0.514 44 P HA -0.167 nan 4.420 nan 0.000 0.226 44 P C 0.987 178.404 177.300 0.196 0.000 1.153 44 P CA 1.449 64.623 63.100 0.124 0.000 0.777 44 P CB -0.127 31.615 31.700 0.069 0.000 0.794 45 H N -2.661 116.449 119.070 0.067 0.000 2.539 45 H HA 0.269 4.815 4.556 -0.017 0.000 0.269 45 H C 0.138 175.674 175.328 0.346 0.000 0.980 45 H CA -0.784 55.354 56.048 0.149 0.000 1.152 45 H CB -1.081 28.754 29.762 0.123 0.000 1.407 45 H HN 0.123 nan 8.280 nan 0.000 0.564 46 F N 1.435 121.236 119.950 -0.248 0.000 2.425 46 F HA 0.180 4.700 4.527 -0.012 0.000 0.331 46 F C 0.350 176.076 175.800 -0.124 0.000 1.085 46 F CA -1.418 56.450 58.000 -0.221 0.000 1.028 46 F CB 1.617 40.474 39.000 -0.238 0.000 1.177 46 F HN -0.021 nan 8.300 nan 0.000 0.487 47 D N 3.692 124.090 120.400 -0.003 0.000 2.338 47 D HA 0.138 4.768 4.640 -0.016 0.000 0.255 47 D C 0.150 176.436 176.300 -0.024 0.000 1.237 47 D CA 0.229 54.214 54.000 -0.024 0.000 0.883 47 D CB 0.607 41.370 40.800 -0.062 0.000 1.087 47 D HN 0.421 nan 8.370 nan 0.000 0.485 48 L N 2.938 124.140 121.223 -0.034 0.000 2.728 48 L HA 0.120 4.451 4.340 -0.016 0.000 0.235 48 L C 0.837 177.705 176.870 -0.003 0.000 1.197 48 L CA -0.351 54.446 54.840 -0.072 0.000 0.992 48 L CB -0.511 41.383 42.059 -0.275 0.000 1.263 48 L HN 0.293 nan 8.230 nan 0.000 0.484 49 S N -2.382 113.325 115.700 0.011 0.000 2.617 49 S HA 0.134 4.595 4.470 -0.016 0.000 0.269 49 S C -0.013 174.639 174.600 0.086 0.000 1.292 49 S CA -0.651 57.580 58.200 0.051 0.000 1.010 49 S CB 0.856 64.077 63.200 0.035 0.000 0.944 49 S HN 0.305 nan 8.310 nan 0.000 0.536 50 H N 0.581 119.667 119.070 0.026 0.000 3.070 50 H HA 0.372 4.918 4.556 -0.016 0.000 0.313 50 H C 1.537 176.880 175.328 0.024 0.000 0.997 50 H CA 1.416 57.484 56.048 0.035 0.000 1.438 50 H CB -0.391 29.387 29.762 0.027 0.000 1.455 50 H HN 1.201 nan 8.280 nan 0.000 0.575 51 G N 3.338 111.859 108.800 -0.465 0.000 2.157 51 G HA2 -0.306 3.645 3.960 -0.016 0.000 0.248 51 G HA3 -0.306 3.645 3.960 -0.016 0.000 0.248 51 G C 0.408 175.201 174.900 -0.178 0.000 0.979 51 G CA 0.448 45.293 45.100 -0.424 0.000 0.650 51 G HN 1.126 nan 8.290 nan 0.000 0.529 52 S N -0.040 115.594 115.700 -0.111 0.000 2.568 52 S HA 0.592 5.052 4.470 -0.016 0.000 0.282 52 S C 1.838 176.379 174.600 -0.099 0.000 1.338 52 S CA 0.605 58.750 58.200 -0.091 0.000 1.045 52 S CB 1.628 64.778 63.200 -0.084 0.000 0.873 52 S HN 1.792 nan 8.310 nan 0.000 0.516 53 A N 2.583 125.341 122.820 -0.103 0.000 1.978 53 A HA -0.138 4.173 4.320 -0.016 0.000 0.220 53 A C 2.321 179.823 177.584 -0.138 0.000 1.170 53 A CA 1.789 53.768 52.037 -0.098 0.000 0.636 53 A CB -0.929 18.018 19.000 -0.089 0.000 0.810 53 A HN 0.948 nan 8.150 nan 0.000 0.448 54 Q N -0.802 118.845 119.800 -0.254 0.000 2.079 54 Q HA -0.086 4.244 4.340 -0.016 0.000 0.200 54 Q C 2.130 177.955 176.000 -0.291 0.000 0.974 54 Q CA 1.602 57.104 55.803 -0.501 0.000 0.840 54 Q CB -0.223 27.882 28.738 -1.054 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.430 55 V N 1.103 120.953 119.914 -0.108 0.000 2.358 55 V HA -0.257 3.854 4.120 -0.016 0.000 0.246 55 V C 1.973 178.136 176.094 0.116 0.000 1.047 55 V CA 1.719 64.098 62.300 0.132 0.000 1.035 55 V CB -0.403 31.512 31.823 0.153 0.000 0.658 55 V HN 0.298 nan 8.190 nan 0.000 0.452 56 K N 0.333 120.752 120.400 0.032 0.000 2.063 56 K HA -0.145 4.165 4.320 -0.016 0.000 0.208 56 K C 2.263 178.893 176.600 0.050 0.000 1.048 56 K CA 1.596 57.899 56.287 0.026 0.000 0.928 56 K CB -0.712 31.780 32.500 -0.014 0.000 0.713 56 K HN 0.555 nan 8.250 nan 0.000 0.442 57 G N 0.552 109.379 108.800 0.045 0.000 2.421 57 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.216 57 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.216 57 G C 1.346 176.348 174.900 0.171 0.000 1.171 57 G CA 1.248 46.393 45.100 0.076 0.000 0.775 57 G HN 0.343 nan 8.290 nan 0.000 0.543 58 H N 0.831 119.983 119.070 0.136 0.000 2.389 58 H HA 0.040 4.585 4.556 -0.018 0.000 0.299 58 H C 2.678 178.111 175.328 0.176 0.000 1.081 58 H CA 1.632 57.821 56.048 0.235 0.000 1.345 58 H CB -0.600 29.421 29.762 0.432 0.000 1.393 58 H HN 0.226 nan 8.280 nan 0.000 0.520 59 G N 0.485 109.328 108.800 0.072 0.000 2.469 59 G HA2 -0.360 3.591 3.960 -0.016 0.000 0.219 59 G HA3 -0.360 3.591 3.960 -0.016 0.000 0.219 59 G C 1.745 176.651 174.900 0.010 0.000 1.150 59 G CA 0.967 46.071 45.100 0.007 0.000 0.763 59 G HN 0.452 nan 8.290 nan 0.000 0.561 60 K N 0.377 120.797 120.400 0.034 0.000 2.097 60 K HA -0.033 4.278 4.320 -0.016 0.000 0.205 60 K C 2.491 179.121 176.600 0.051 0.000 1.050 60 K CA 1.196 57.507 56.287 0.040 0.000 0.938 60 K CB -0.134 32.389 32.500 0.038 0.000 0.718 60 K HN 0.223 nan 8.250 nan 0.000 0.442 61 K N 0.059 120.486 120.400 0.044 0.000 2.097 61 K HA -0.079 4.232 4.320 -0.016 0.000 0.205 61 K C 1.969 178.585 176.600 0.028 0.000 1.050 61 K CA 1.122 57.444 56.287 0.059 0.000 0.938 61 K CB 0.055 32.623 32.500 0.114 0.000 0.718 61 K HN -0.032 nan 8.250 nan 0.000 0.442 62 V N 1.335 121.210 119.914 -0.065 0.000 2.295 62 V HA -0.264 3.846 4.120 -0.016 0.000 0.246 62 V C 2.318 178.459 176.094 0.078 0.000 1.049 62 V CA 2.102 64.381 62.300 -0.034 0.000 1.024 62 V CB -0.608 31.140 31.823 -0.124 0.000 0.648 62 V HN 0.365 nan 8.190 nan 0.000 0.447 63 A N -0.207 122.688 122.820 0.124 0.000 1.902 63 A HA -0.255 4.055 4.320 -0.016 0.000 0.217 63 A C 1.969 179.715 177.584 0.271 0.000 1.181 63 A CA 2.081 54.279 52.037 0.268 0.000 0.623 63 A CB -0.624 18.500 19.000 0.207 0.000 0.818 63 A HN 0.546 nan 8.150 nan 0.000 0.443 64 D N 0.013 120.513 120.400 0.166 0.000 2.144 64 D HA -0.016 4.615 4.640 -0.016 0.000 0.200 64 D C 2.221 178.601 176.300 0.133 0.000 0.978 64 D CA 1.421 55.514 54.000 0.154 0.000 0.833 64 D CB -0.428 40.438 40.800 0.109 0.000 0.961 64 D HN 0.419 nan 8.370 nan 0.000 0.470 65 A N 0.549 123.431 122.820 0.104 0.000 1.933 65 A HA -0.128 4.182 4.320 -0.016 0.000 0.218 65 A C 2.349 179.957 177.584 0.041 0.000 1.175 65 A CA 0.932 53.013 52.037 0.074 0.000 0.628 65 A CB -0.737 18.303 19.000 0.068 0.000 0.814 65 A HN 0.214 nan 8.150 nan 0.000 0.444 66 L N -0.945 120.293 121.223 0.025 0.000 2.056 66 L HA -0.143 4.188 4.340 -0.016 0.000 0.207 66 L C 2.787 179.528 176.870 -0.215 0.000 1.078 66 L CA 1.682 56.446 54.840 -0.127 0.000 0.749 66 L CB -0.855 41.042 42.059 -0.270 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.561 114.003 114.554 0.017 0.000 2.720 67 T HA -0.206 4.134 4.350 -0.016 0.000 0.268 67 T C 1.716 176.462 174.700 0.077 0.000 1.037 67 T CA 1.745 63.923 62.100 0.129 0.000 1.144 67 T CB -0.354 68.749 68.868 0.393 0.000 0.864 67 T HN 0.278 nan 8.240 nan 0.000 0.444 68 N N 1.510 120.279 118.700 0.114 0.000 2.149 68 N HA -0.068 4.663 4.740 -0.016 0.000 0.188 68 N C 1.820 177.452 175.510 0.204 0.000 1.019 68 N CA 1.636 54.792 53.050 0.178 0.000 0.857 68 N CB -0.450 38.116 38.487 0.132 0.000 0.997 68 N HN 0.393 nan 8.380 nan 0.000 0.426 69 A N -0.296 122.589 122.820 0.107 0.000 1.929 69 A HA 0.035 4.345 4.320 -0.016 0.000 0.216 69 A C 2.416 180.090 177.584 0.150 0.000 1.176 69 A CA 1.155 53.279 52.037 0.144 0.000 0.628 69 A CB -0.626 18.439 19.000 0.108 0.000 0.816 69 A HN 0.160 nan 8.150 nan 0.000 0.444 70 V N 0.030 119.942 119.914 -0.004 0.000 2.407 70 V HA -0.250 3.860 4.120 -0.016 0.000 0.248 70 V C 3.015 179.045 176.094 -0.107 0.000 1.055 70 V CA 1.823 64.012 62.300 -0.186 0.000 1.049 70 V CB -1.129 30.445 31.823 -0.415 0.000 0.662 70 V HN 0.594 nan 8.190 nan 0.000 0.455 71 A N -1.285 121.486 122.820 -0.081 0.000 1.972 71 A HA -0.179 4.132 4.320 -0.016 0.000 0.219 71 A C 1.605 178.924 177.584 -0.443 0.000 1.169 71 A CA 1.373 53.265 52.037 -0.241 0.000 0.635 71 A CB -0.430 18.408 19.000 -0.270 0.000 0.810 71 A HN 0.707 nan 8.150 nan 0.000 0.446 72 H N -1.311 117.765 119.070 0.011 0.000 2.534 72 H HA 0.243 4.789 4.556 -0.016 0.000 0.250 72 H C 1.026 176.368 175.328 0.025 0.000 1.256 72 H CA -0.025 56.032 56.048 0.016 0.000 1.000 72 H CB 0.431 30.203 29.762 0.017 0.000 1.801 72 H HN 0.211 nan 8.280 nan 0.000 0.569 73 V N 0.545 120.504 119.914 0.074 0.000 2.594 73 V HA -0.182 3.929 4.120 -0.016 0.000 0.253 73 V C 1.366 177.506 176.094 0.077 0.000 1.069 73 V CA 1.842 64.197 62.300 0.091 0.000 1.082 73 V CB 0.070 31.912 31.823 0.031 0.000 0.680 73 V HN 0.447 nan 8.190 nan 0.000 0.469 74 D N -0.529 119.907 120.400 0.060 0.000 2.355 74 D HA -0.005 4.626 4.640 -0.016 0.000 0.218 74 D C 0.560 176.893 176.300 0.055 0.000 1.004 74 D CA 0.811 54.839 54.000 0.047 0.000 0.880 74 D CB 0.299 41.119 40.800 0.034 0.000 0.911 74 D HN 0.518 nan 8.370 nan 0.000 0.528 75 D N -0.527 119.920 120.400 0.078 0.000 3.007 75 D HA 0.151 4.781 4.640 -0.016 0.000 0.363 75 D C 1.403 177.733 176.300 0.050 0.000 1.474 75 D CA -0.093 53.945 54.000 0.062 0.000 0.767 75 D CB 0.161 41.015 40.800 0.089 0.000 1.227 75 D HN -0.182 nan 8.370 nan 0.000 0.471 76 M N 0.396 120.024 119.600 0.046 0.000 2.117 76 M HA -0.016 4.455 4.480 -0.016 0.000 0.262 76 M C -0.774 175.517 176.300 -0.015 0.000 1.065 76 M CA 1.509 56.823 55.300 0.024 0.000 1.114 76 M CB -1.071 31.534 32.600 0.008 0.000 1.361 76 M HN 0.135 nan 8.290 nan 0.000 0.408 77 P HA -0.195 nan 4.420 nan 0.000 0.217 77 P C 0.503 177.788 177.300 -0.026 0.000 1.162 77 P CA 1.879 64.962 63.100 -0.029 0.000 0.901 77 P CB -0.429 31.257 31.700 -0.024 0.000 0.793 78 N N -0.649 118.036 118.700 -0.025 0.000 2.216 78 N HA -0.016 4.715 4.740 -0.016 0.000 0.183 78 N C 1.919 177.391 175.510 -0.064 0.000 1.017 78 N CA 1.201 54.229 53.050 -0.036 0.000 0.861 78 N CB -0.696 37.771 38.487 -0.035 0.000 0.986 78 N HN 0.086 nan 8.380 nan 0.000 0.428 79 A N 0.329 123.102 122.820 -0.080 0.000 1.930 79 A HA 0.022 4.333 4.320 -0.016 0.000 0.217 79 A C 1.624 179.164 177.584 -0.073 0.000 1.175 79 A CA 0.955 52.909 52.037 -0.139 0.000 0.627 79 A CB -0.360 18.558 19.000 -0.138 0.000 0.815 79 A HN 0.226 nan 8.150 nan 0.000 0.443 80 L N -0.485 120.715 121.223 -0.039 0.000 2.685 80 L HA 0.113 4.443 4.340 -0.016 0.000 0.233 80 L C 2.169 179.037 176.870 -0.003 0.000 1.173 80 L CA 0.296 55.126 54.840 -0.017 0.000 0.961 80 L CB 0.047 42.086 42.059 -0.032 0.000 1.217 80 L HN 0.401 nan 8.230 nan 0.000 0.478 81 S N 0.813 116.508 115.700 -0.008 0.000 2.383 81 S HA -0.222 4.239 4.470 -0.016 0.000 0.229 81 S C 2.194 176.811 174.600 0.029 0.000 1.030 81 S CA 1.658 59.861 58.200 0.005 0.000 1.002 81 S CB 0.147 63.346 63.200 -0.001 0.000 0.829 81 S HN 0.547 nan 8.310 nan 0.000 0.467 82 A N 0.849 123.689 122.820 0.033 0.000 1.898 82 A HA 0.047 4.358 4.320 -0.016 0.000 0.216 82 A C 2.056 179.688 177.584 0.081 0.000 1.181 82 A CA 1.275 53.342 52.037 0.051 0.000 0.620 82 A CB -0.675 18.352 19.000 0.045 0.000 0.819 82 A HN 0.507 nan 8.150 nan 0.000 0.442 83 L N 0.664 121.945 121.223 0.098 0.000 2.109 83 L HA -0.074 4.257 4.340 -0.016 0.000 0.207 83 L C 2.807 179.819 176.870 0.237 0.000 1.086 83 L CA 2.267 57.221 54.840 0.191 0.000 0.760 83 L CB -0.754 41.404 42.059 0.165 0.000 0.910 83 L HN 0.513 nan 8.230 nan 0.000 0.437 84 S N -1.387 114.376 115.700 0.104 0.000 2.382 84 S HA -0.159 4.302 4.470 -0.016 0.000 0.228 84 S C 1.620 176.244 174.600 0.040 0.000 1.027 84 S CA 1.104 59.346 58.200 0.072 0.000 0.991 84 S CB -0.452 62.747 63.200 -0.002 0.000 0.823 84 S HN 0.408 nan 8.310 nan 0.000 0.469 85 D N 1.497 121.916 120.400 0.031 0.000 2.117 85 D HA -0.005 4.626 4.640 -0.016 0.000 0.198 85 D C 1.899 178.184 176.300 -0.026 0.000 0.982 85 D CA 0.678 54.674 54.000 -0.007 0.000 0.828 85 D CB -0.418 40.456 40.800 0.123 0.000 0.967 85 D HN 0.313 nan 8.370 nan 0.000 0.464 86 L N 0.529 121.778 121.223 0.043 0.000 2.046 86 L HA -0.162 4.169 4.340 -0.016 0.000 0.208 86 L C 1.956 178.768 176.870 -0.097 0.000 1.077 86 L CA 1.945 56.777 54.840 -0.012 0.000 0.747 86 L CB -0.569 41.486 42.059 -0.007 0.000 0.896 86 L HN 0.012 nan 8.230 nan 0.000 0.432 87 H N -0.940 118.132 119.070 0.004 0.000 2.395 87 H HA 0.133 4.680 4.556 -0.015 0.000 0.299 87 H C 2.143 177.334 175.328 -0.227 0.000 1.070 87 H CA 1.261 57.330 56.048 0.035 0.000 1.356 87 H CB -0.198 29.723 29.762 0.266 0.000 1.401 87 H HN 0.487 nan 8.280 nan 0.000 0.524 88 A N 0.110 122.782 122.820 -0.246 0.000 1.929 88 A HA -0.132 4.178 4.320 -0.016 0.000 0.216 88 A C 1.393 178.612 177.584 -0.608 0.000 1.176 88 A CA 1.459 53.053 52.037 -0.740 0.000 0.628 88 A CB -0.112 18.492 19.000 -0.659 0.000 0.816 88 A HN 0.426 nan 8.150 nan 0.000 0.444 89 H N -1.420 117.560 119.070 -0.151 0.000 2.639 89 H HA 0.217 4.765 4.556 -0.013 0.000 0.267 89 H C 1.327 176.588 175.328 -0.111 0.000 0.958 89 H CA 0.914 56.892 56.048 -0.118 0.000 1.221 89 H CB 0.399 30.121 29.762 -0.067 0.000 1.446 89 H HN 0.330 nan 8.280 nan 0.000 0.512 90 K N 0.213 120.601 120.400 -0.019 0.000 2.309 90 K HA 0.236 4.546 4.320 -0.016 0.000 0.210 90 K C 2.234 178.775 176.600 -0.098 0.000 1.114 90 K CA 0.010 56.266 56.287 -0.052 0.000 0.912 90 K CB -0.055 32.413 32.500 -0.052 0.000 1.198 90 K HN 0.091 nan 8.250 nan 0.000 0.471 91 L N 0.684 121.820 121.223 -0.144 0.000 2.095 91 L HA 0.063 4.394 4.340 -0.016 0.000 0.204 91 L C 0.162 176.994 176.870 -0.063 0.000 1.080 91 L CA 0.426 55.181 54.840 -0.142 0.000 0.759 91 L CB -0.268 41.639 42.059 -0.255 0.000 0.914 91 L HN 0.216 nan 8.230 nan 0.000 0.439 92 R N -0.450 119.988 120.500 -0.104 0.000 3.267 92 R HA -0.124 4.206 4.340 -0.016 0.000 0.254 92 R C -0.772 175.595 176.300 0.112 0.000 0.993 92 R CA -0.135 55.890 56.100 -0.125 0.000 0.670 92 R CB -2.139 28.104 30.300 -0.095 0.000 1.125 92 R HN 0.045 nan 8.270 nan 0.000 0.434 93 V N 1.050 121.069 119.914 0.175 0.000 2.555 93 V HA 0.020 4.131 4.120 -0.016 0.000 0.286 93 V C 1.183 177.458 176.094 0.301 0.000 1.044 93 V CA -0.228 62.065 62.300 -0.011 0.000 1.026 93 V CB 1.243 32.915 31.823 -0.252 0.000 0.981 93 V HN 0.266 nan 8.190 nan 0.000 0.480 94 D N 6.219 126.774 120.400 0.258 0.000 2.455 94 D HA 0.048 4.679 4.640 -0.016 0.000 0.241 94 D C -1.641 174.807 176.300 0.246 0.000 1.138 94 D CA -1.206 52.968 54.000 0.291 0.000 0.877 94 D CB 1.939 42.894 40.800 0.258 0.000 1.187 94 D HN 0.253 nan 8.370 nan 0.000 0.451 95 P HA -0.152 nan 4.420 nan 0.000 0.218 95 P C 1.467 178.873 177.300 0.176 0.000 1.146 95 P CA 0.357 63.522 63.100 0.108 0.000 0.813 95 P CB 0.249 31.869 31.700 -0.135 0.000 0.778 96 V N 0.075 120.052 119.914 0.105 0.000 2.594 96 V HA -0.212 3.899 4.120 -0.016 0.000 0.253 96 V C 1.730 177.843 176.094 0.033 0.000 1.069 96 V CA 1.876 64.208 62.300 0.054 0.000 1.082 96 V CB -0.948 30.901 31.823 0.044 0.000 0.680 96 V HN 0.171 nan 8.190 nan 0.000 0.469 97 N N -0.544 118.174 118.700 0.030 0.000 2.459 97 N HA -0.071 4.660 4.740 -0.016 0.000 0.181 97 N C 1.617 177.015 175.510 -0.187 0.000 1.046 97 N CA 1.263 54.253 53.050 -0.099 0.000 0.904 97 N CB -0.209 38.171 38.487 -0.179 0.000 0.964 97 N HN 0.537 nan 8.380 nan 0.000 0.444 98 F N 2.056 121.942 119.950 -0.105 0.000 2.171 98 F HA -0.063 4.443 4.527 -0.035 0.000 0.300 98 F C 2.308 178.048 175.800 -0.101 0.000 1.090 98 F CA 1.002 58.934 58.000 -0.113 0.000 1.293 98 F CB -0.029 38.878 39.000 -0.154 0.000 1.013 98 F HN -0.066 nan 8.300 nan 0.000 0.486 99 K N 0.296 120.730 120.400 0.057 0.000 2.097 99 K HA -0.124 4.187 4.320 -0.016 0.000 0.206 99 K C 1.941 178.499 176.600 -0.070 0.000 1.049 99 K CA 1.270 57.551 56.287 -0.011 0.000 0.933 99 K CB -0.388 32.089 32.500 -0.037 0.000 0.717 99 K HN 0.317 nan 8.250 nan 0.000 0.442 100 L N 0.465 121.583 121.223 -0.175 0.000 2.072 100 L HA -0.128 4.203 4.340 -0.016 0.000 0.205 100 L C 2.401 179.212 176.870 -0.099 0.000 1.079 100 L CA 0.394 55.034 54.840 -0.334 0.000 0.752 100 L CB -0.430 41.301 42.059 -0.547 0.000 0.906 100 L HN 0.123 nan 8.230 nan 0.000 0.436 101 L N -0.541 120.635 121.223 -0.078 0.000 2.093 101 L HA -0.114 4.217 4.340 -0.016 0.000 0.208 101 L C 2.548 179.422 176.870 0.007 0.000 1.085 101 L CA 1.620 56.435 54.840 -0.043 0.000 0.755 101 L CB -0.500 41.498 42.059 -0.101 0.000 0.904 101 L HN 0.060 nan 8.230 nan 0.000 0.435 102 S N -1.105 114.611 115.700 0.027 0.000 2.359 102 S HA -0.267 4.193 4.470 -0.016 0.000 0.224 102 S C 1.965 176.626 174.600 0.102 0.000 1.035 102 S CA 1.356 59.594 58.200 0.064 0.000 1.018 102 S CB -0.694 62.544 63.200 0.063 0.000 0.876 102 S HN 0.699 nan 8.310 nan 0.000 0.448 103 H N 0.117 119.210 119.070 0.037 0.000 2.352 103 H HA -0.139 4.412 4.556 -0.008 0.000 0.299 103 H C 1.952 177.333 175.328 0.088 0.000 1.097 103 H CA 1.868 57.962 56.048 0.076 0.000 1.311 103 H CB -0.323 29.480 29.762 0.069 0.000 1.377 103 H HN 0.413 nan 8.280 nan 0.000 0.504 104 C N 0.408 119.681 119.300 -0.045 0.000 2.446 104 C HA -0.037 4.414 4.460 -0.016 0.000 0.279 104 C C 2.858 177.793 174.990 -0.092 0.000 1.366 104 C CA 0.083 59.042 59.018 -0.099 0.000 1.763 104 C CB -0.948 26.806 27.740 0.024 0.000 1.929 104 C HN 0.468 nan 8.230 nan 0.000 0.509 105 L N 0.029 121.236 121.223 -0.025 0.000 2.109 105 L HA 0.016 4.346 4.340 -0.016 0.000 0.207 105 L C 2.203 179.078 176.870 0.007 0.000 1.086 105 L CA 1.449 56.306 54.840 0.027 0.000 0.760 105 L CB -0.691 41.424 42.059 0.093 0.000 0.910 105 L HN 0.151 nan 8.230 nan 0.000 0.437 106 L N -1.437 119.783 121.223 -0.005 0.000 2.046 106 L HA -0.156 4.174 4.340 -0.016 0.000 0.208 106 L C 2.432 179.159 176.870 -0.238 0.000 1.077 106 L CA 1.465 56.299 54.840 -0.010 0.000 0.747 106 L CB -0.602 41.504 42.059 0.080 0.000 0.896 106 L HN 0.046 nan 8.230 nan 0.000 0.432 107 V N -1.117 118.617 119.914 -0.300 0.000 2.407 107 V HA -0.314 3.797 4.120 -0.016 0.000 0.248 107 V C 2.414 178.320 176.094 -0.314 0.000 1.055 107 V CA 2.186 64.278 62.300 -0.346 0.000 1.049 107 V CB -0.858 30.759 31.823 -0.343 0.000 0.662 107 V HN 0.503 nan 8.190 nan 0.000 0.455 108 T N 0.155 114.575 114.554 -0.224 0.000 2.777 108 T HA -0.090 4.251 4.350 -0.016 0.000 0.266 108 T C 1.854 176.405 174.700 -0.248 0.000 1.040 108 T CA 1.109 63.098 62.100 -0.184 0.000 1.141 108 T CB -0.234 68.563 68.868 -0.119 0.000 0.868 108 T HN 0.137 nan 8.240 nan 0.000 0.444 109 L N 1.376 122.452 121.223 -0.245 0.000 2.046 109 L HA 0.075 4.405 4.340 -0.016 0.000 0.208 109 L C 2.839 179.439 176.870 -0.449 0.000 1.077 109 L CA 1.497 56.198 54.840 -0.231 0.000 0.747 109 L CB -1.606 40.444 42.059 -0.016 0.000 0.896 109 L HN 0.234 nan 8.230 nan 0.000 0.432 110 A N -0.591 121.716 122.820 -0.855 0.000 1.940 110 A HA -0.158 4.153 4.320 -0.016 0.000 0.219 110 A C 2.422 179.669 177.584 -0.561 0.000 1.176 110 A CA 1.780 53.107 52.037 -1.183 0.000 0.631 110 A CB -0.778 17.418 19.000 -1.340 0.000 0.814 110 A HN 0.388 nan 8.150 nan 0.000 0.446 111 A N -2.217 120.325 122.820 -0.463 0.000 2.121 111 A HA -0.094 4.217 4.320 -0.016 0.000 0.218 111 A C 1.876 179.136 177.584 -0.539 0.000 1.154 111 A CA 1.390 53.162 52.037 -0.442 0.000 0.679 111 A CB -0.562 18.163 19.000 -0.458 0.000 0.795 111 A HN 0.690 nan 8.150 nan 0.000 0.458 112 H N -1.954 116.898 119.070 -0.362 0.000 2.885 112 H HA 0.333 4.879 4.556 -0.017 0.000 0.260 112 H C -0.114 175.109 175.328 -0.175 0.000 0.985 112 H CA 0.175 56.029 56.048 -0.324 0.000 1.210 112 H CB 0.551 29.932 29.762 -0.635 0.000 1.466 112 H HN 0.281 nan 8.280 nan 0.000 0.493 113 L N 3.294 124.485 121.223 -0.053 0.000 2.784 113 L HA 0.189 4.520 4.340 -0.016 0.000 0.241 113 L C -1.584 175.307 176.870 0.035 0.000 1.352 113 L CA -1.260 53.597 54.840 0.030 0.000 0.911 113 L CB 1.254 43.367 42.059 0.091 0.000 1.227 113 L HN -0.042 nan 8.230 nan 0.000 0.501 114 P HA -0.241 nan 4.420 nan 0.000 0.215 114 P C 1.375 178.712 177.300 0.061 0.000 1.157 114 P CA 1.643 64.751 63.100 0.012 0.000 0.874 114 P CB 0.484 32.173 31.700 -0.018 0.000 0.790 115 A N -0.386 122.467 122.820 0.055 0.000 1.970 115 A HA -0.103 4.208 4.320 -0.016 0.000 0.216 115 A C 1.985 179.616 177.584 0.078 0.000 1.170 115 A CA 1.325 53.396 52.037 0.058 0.000 0.645 115 A CB -0.796 18.229 19.000 0.042 0.000 0.816 115 A HN 0.134 nan 8.150 nan 0.000 0.447 116 E N -1.591 118.671 120.200 0.103 0.000 2.400 116 E HA 0.155 4.495 4.350 -0.016 0.000 0.195 116 E C 0.095 176.785 176.600 0.150 0.000 1.012 116 E CA -0.130 56.336 56.400 0.110 0.000 0.875 116 E CB -0.041 29.728 29.700 0.115 0.000 0.859 116 E HN 0.499 nan 8.360 nan 0.000 0.498 117 F N 2.752 122.716 119.950 0.023 0.000 2.666 117 F HA 0.081 4.597 4.527 -0.019 0.000 0.362 117 F C 0.430 176.260 175.800 0.049 0.000 1.190 117 F CA -0.327 57.688 58.000 0.024 0.000 1.328 117 F CB -0.659 38.329 39.000 -0.020 0.000 1.682 117 F HN -0.181 nan 8.300 nan 0.000 0.623 118 T N 0.266 114.775 114.554 -0.076 0.000 2.816 118 T HA 0.261 4.602 4.350 -0.016 0.000 0.282 118 T C -1.528 173.081 174.700 -0.153 0.000 0.993 118 T CA -1.635 60.426 62.100 -0.064 0.000 0.994 118 T CB 1.190 70.040 68.868 -0.030 0.000 1.025 118 T HN 0.053 nan 8.240 nan 0.000 0.529 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 1.629 178.862 177.300 -0.111 0.000 1.153 119 P CA 1.731 64.780 63.100 -0.085 0.000 0.858 119 P CB -0.334 31.335 31.700 -0.051 0.000 0.789 120 A N -1.031 121.740 122.820 -0.081 0.000 1.968 120 A HA -0.102 4.209 4.320 -0.016 0.000 0.217 120 A C 2.299 179.841 177.584 -0.071 0.000 1.169 120 A CA 1.477 53.474 52.037 -0.067 0.000 0.638 120 A CB -1.501 17.474 19.000 -0.042 0.000 0.812 120 A HN 0.042 nan 8.150 nan 0.000 0.446 121 V N -0.713 119.143 119.914 -0.096 0.000 2.379 121 V HA -0.238 3.872 4.120 -0.016 0.000 0.245 121 V C 2.344 178.363 176.094 -0.125 0.000 1.044 121 V CA 2.015 64.262 62.300 -0.088 0.000 1.036 121 V CB -1.023 30.757 31.823 -0.072 0.000 0.664 121 V HN 0.850 nan 8.190 nan 0.000 0.453 122 H N 0.485 119.257 119.070 -0.496 0.000 2.319 122 H HA -0.248 4.296 4.556 -0.019 0.000 0.297 122 H C 2.248 177.479 175.328 -0.162 0.000 1.097 122 H CA 1.653 57.371 56.048 -0.550 0.000 1.285 122 H CB 0.095 29.394 29.762 -0.771 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.015 122.806 122.820 -0.049 0.000 1.902 123 A HA -0.172 4.139 4.320 -0.016 0.000 0.217 123 A C 2.608 180.208 177.584 0.026 0.000 1.181 123 A CA 1.835 53.839 52.037 -0.054 0.000 0.623 123 A CB -0.749 18.197 19.000 -0.090 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 S N -0.311 115.404 115.700 0.025 0.000 2.368 124 S HA -0.035 4.426 4.470 -0.016 0.000 0.224 124 S C 1.803 176.475 174.600 0.120 0.000 1.029 124 S CA 1.313 59.544 58.200 0.051 0.000 0.988 124 S CB -0.386 62.826 63.200 0.019 0.000 0.838 124 S HN 0.490 nan 8.310 nan 0.000 0.462 125 L N 1.047 122.355 121.223 0.142 0.000 2.093 125 L HA -0.108 4.223 4.340 -0.016 0.000 0.208 125 L C 2.306 179.337 176.870 0.269 0.000 1.085 125 L CA 1.188 56.172 54.840 0.240 0.000 0.755 125 L CB -0.435 41.787 42.059 0.272 0.000 0.904 125 L HN 0.243 nan 8.230 nan 0.000 0.435 126 D N 0.219 120.755 120.400 0.227 0.000 2.144 126 D HA -0.233 4.397 4.640 -0.016 0.000 0.200 126 D C 2.202 178.576 176.300 0.124 0.000 0.978 126 D CA 1.220 55.335 54.000 0.192 0.000 0.833 126 D CB 0.160 41.074 40.800 0.189 0.000 0.961 126 D HN 0.060 nan 8.370 nan 0.000 0.470 127 K N -1.120 119.348 120.400 0.115 0.000 2.103 127 K HA -0.126 4.185 4.320 -0.016 0.000 0.204 127 K C 2.023 178.684 176.600 0.101 0.000 1.052 127 K CA 0.703 57.037 56.287 0.079 0.000 0.945 127 K CB -0.339 32.198 32.500 0.063 0.000 0.722 127 K HN 0.149 nan 8.250 nan 0.000 0.443 128 F N 1.624 121.574 119.950 0.001 0.000 2.134 128 F HA -0.143 4.378 4.527 -0.011 0.000 0.299 128 F C 1.522 177.304 175.800 -0.030 0.000 1.097 128 F CA 1.390 59.376 58.000 -0.023 0.000 1.264 128 F CB -0.173 38.811 39.000 -0.027 0.000 1.001 128 F HN -0.041 nan 8.300 nan 0.000 0.479 129 L N -0.244 120.906 121.223 -0.121 0.000 2.156 129 L HA -0.105 4.226 4.340 -0.016 0.000 0.208 129 L C 2.758 179.515 176.870 -0.188 0.000 1.095 129 L CA 0.905 55.607 54.840 -0.231 0.000 0.770 129 L CB -1.080 40.973 42.059 -0.010 0.000 0.914 129 L HN 0.247 nan 8.230 nan 0.000 0.439 130 A N -0.640 122.119 122.820 -0.103 0.000 1.933 130 A HA -0.182 4.129 4.320 -0.016 0.000 0.218 130 A C 2.510 179.999 177.584 -0.158 0.000 1.175 130 A CA 2.076 54.053 52.037 -0.099 0.000 0.628 130 A CB -0.494 18.477 19.000 -0.049 0.000 0.814 130 A HN 0.355 nan 8.150 nan 0.000 0.444 131 S N -0.568 115.024 115.700 -0.180 0.000 2.371 131 S HA -0.092 4.369 4.470 -0.016 0.000 0.224 131 S C 1.897 176.340 174.600 -0.262 0.000 1.029 131 S CA 1.234 59.323 58.200 -0.185 0.000 0.978 131 S CB -0.376 62.743 63.200 -0.134 0.000 0.833 131 S HN 0.335 nan 8.310 nan 0.000 0.466 132 V N 1.750 121.424 119.914 -0.400 0.000 2.287 132 V HA -0.179 3.932 4.120 -0.016 0.000 0.248 132 V C 2.426 178.339 176.094 -0.301 0.000 1.053 132 V CA 1.929 64.000 62.300 -0.381 0.000 1.027 132 V CB -0.907 30.599 31.823 -0.528 0.000 0.646 132 V HN 0.425 nan 8.190 nan 0.000 0.447 133 S N -0.590 114.945 115.700 -0.276 0.000 2.382 133 S HA -0.210 4.251 4.470 -0.016 0.000 0.228 133 S C 2.068 176.381 174.600 -0.479 0.000 1.027 133 S CA 1.955 59.943 58.200 -0.352 0.000 0.991 133 S CB -0.393 62.694 63.200 -0.188 0.000 0.823 133 S HN 0.685 nan 8.310 nan 0.000 0.469 134 T N 1.732 116.089 114.554 -0.327 0.000 2.821 134 T HA -0.021 4.320 4.350 -0.016 0.000 0.267 134 T C 1.889 176.418 174.700 -0.285 0.000 1.046 134 T CA 1.032 62.955 62.100 -0.294 0.000 1.139 134 T CB -0.246 68.504 68.868 -0.197 0.000 0.871 134 T HN 0.186 nan 8.240 nan 0.000 0.454 135 V N 1.378 121.143 119.914 -0.248 0.000 2.453 135 V HA -0.006 4.105 4.120 -0.016 0.000 0.247 135 V C 2.330 178.289 176.094 -0.225 0.000 1.048 135 V CA 1.224 63.408 62.300 -0.193 0.000 1.049 135 V CB -0.525 31.207 31.823 -0.151 0.000 0.672 135 V HN 0.448 nan 8.190 nan 0.000 0.457 136 L N -0.464 120.565 121.223 -0.322 0.000 2.376 136 L HA -0.076 4.255 4.340 -0.016 0.000 0.219 136 L C 2.086 178.727 176.870 -0.381 0.000 1.133 136 L CA 1.202 55.843 54.840 -0.331 0.000 0.816 136 L CB -0.450 41.356 42.059 -0.420 0.000 0.933 136 L HN 0.293 nan 8.230 nan 0.000 0.449 137 T N -2.083 112.126 114.554 -0.575 0.000 3.069 137 T HA 0.039 4.379 4.350 -0.016 0.000 0.252 137 T C 1.909 176.378 174.700 -0.384 0.000 1.053 137 T CA 0.154 61.782 62.100 -0.787 0.000 0.964 137 T CB 0.379 68.658 68.868 -0.983 0.000 1.005 137 T HN 0.109 nan 8.240 nan 0.000 0.532 138 S N 1.656 117.231 115.700 -0.208 0.000 2.383 138 S HA -0.051 4.409 4.470 -0.016 0.000 0.229 138 S C 1.631 176.218 174.600 -0.021 0.000 1.030 138 S CA 1.249 59.384 58.200 -0.109 0.000 1.002 138 S CB -0.005 63.144 63.200 -0.085 0.000 0.829 138 S HN 0.468 nan 8.310 nan 0.000 0.467 139 K N -0.595 119.826 120.400 0.035 0.000 2.440 139 K HA 0.233 4.544 4.320 -0.016 0.000 0.206 139 K C 0.642 177.300 176.600 0.096 0.000 1.025 139 K CA -0.151 56.164 56.287 0.046 0.000 1.135 139 K CB 0.168 32.659 32.500 -0.015 0.000 0.856 139 K HN 0.431 nan 8.250 nan 0.000 0.502 140 Y N 1.685 121.926 120.300 -0.098 0.000 2.352 140 Y HA -0.175 4.372 4.550 -0.005 0.000 0.292 140 Y C 1.117 177.016 175.900 -0.000 0.000 1.136 140 Y CA 0.438 58.498 58.100 -0.066 0.000 1.227 140 Y CB 0.335 38.762 38.460 -0.055 0.000 0.991 140 Y HN 0.134 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 141 R CA 0.000 56.163 56.100 0.105 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535