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 3hxn_1_C 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 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.262 125.500 121.223 0.025 0.000 2.325 2 L HA 0.433 4.758 4.340 -0.025 0.000 0.284 2 L C 1.123 178.009 176.870 0.026 0.000 1.089 2 L CA 0.122 54.986 54.840 0.040 0.000 0.836 2 L CB 1.232 43.333 42.059 0.071 0.000 1.184 2 L HN 0.899 nan 8.230 nan 0.000 0.444 3 S N 3.594 119.306 115.700 0.019 0.000 2.606 3 S HA 0.224 4.679 4.470 -0.025 0.000 0.257 3 S C -1.715 172.892 174.600 0.012 0.000 1.327 3 S CA -0.965 57.242 58.200 0.012 0.000 0.984 3 S CB 0.742 63.946 63.200 0.007 0.000 0.941 3 S HN 0.370 nan 8.310 nan 0.000 0.576 4 P HA -0.054 nan 4.420 nan 0.000 0.215 4 P C 1.705 179.008 177.300 0.005 0.000 1.157 4 P CA 2.085 65.188 63.100 0.006 0.000 0.868 4 P CB -0.355 31.347 31.700 0.004 0.000 0.788 5 A N -0.180 122.643 122.820 0.004 0.000 1.908 5 A HA -0.249 4.056 4.320 -0.025 0.000 0.218 5 A C 2.049 179.635 177.584 0.003 0.000 1.181 5 A CA 2.164 54.203 52.037 0.002 0.000 0.627 5 A CB -1.497 17.504 19.000 0.001 0.000 0.818 5 A HN 0.107 nan 8.150 nan 0.000 0.445 6 D N -0.219 120.186 120.400 0.008 0.000 2.104 6 D HA -0.135 4.490 4.640 -0.025 0.000 0.194 6 D C 1.939 178.239 176.300 -0.001 0.000 0.994 6 D CA 1.477 55.485 54.000 0.014 0.000 0.830 6 D CB -0.272 40.547 40.800 0.032 0.000 0.959 6 D HN 0.512 nan 8.370 nan 0.000 0.452 7 K N -0.041 120.359 120.400 -0.001 0.000 2.097 7 K HA -0.072 4.233 4.320 -0.025 0.000 0.206 7 K C 2.169 178.749 176.600 -0.034 0.000 1.049 7 K CA 1.174 57.448 56.287 -0.021 0.000 0.933 7 K CB -0.119 32.380 32.500 -0.001 0.000 0.717 7 K HN 0.051 nan 8.250 nan 0.000 0.442 8 T N 1.312 115.858 114.554 -0.014 0.000 2.777 8 T HA -0.064 4.271 4.350 -0.025 0.000 0.266 8 T C 1.548 176.244 174.700 -0.006 0.000 1.040 8 T CA 1.024 63.120 62.100 -0.007 0.000 1.141 8 T CB -0.194 68.674 68.868 0.001 0.000 0.868 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 1.022 119.719 118.700 -0.005 0.000 2.149 9 N HA -0.072 4.652 4.740 -0.025 0.000 0.188 9 N C 1.925 177.437 175.510 0.004 0.000 1.019 9 N CA 0.819 53.873 53.050 0.007 0.000 0.857 9 N CB -0.491 38.002 38.487 0.010 0.000 0.997 9 N HN 0.237 nan 8.380 nan 0.000 0.426 10 V N 1.436 121.318 119.914 -0.054 0.000 2.283 10 V HA -0.142 3.962 4.120 -0.025 0.000 0.243 10 V C 2.210 178.263 176.094 -0.069 0.000 1.039 10 V CA 1.347 63.563 62.300 -0.140 0.000 1.016 10 V CB -0.395 31.154 31.823 -0.457 0.000 0.650 10 V HN 0.217 nan 8.190 nan 0.000 0.449 11 K N 0.355 120.711 120.400 -0.073 0.000 2.113 11 K HA -0.198 4.107 4.320 -0.025 0.000 0.208 11 K C 2.240 178.873 176.600 0.055 0.000 1.047 11 K CA 1.646 57.929 56.287 -0.006 0.000 0.928 11 K CB -0.404 32.090 32.500 -0.010 0.000 0.716 11 K HN 0.494 nan 8.250 nan 0.000 0.446 12 A N 1.031 123.876 122.820 0.041 0.000 1.872 12 A HA -0.017 4.287 4.320 -0.025 0.000 0.214 12 A C 2.289 179.916 177.584 0.071 0.000 1.187 12 A CA 1.617 53.683 52.037 0.048 0.000 0.614 12 A CB -0.517 18.504 19.000 0.034 0.000 0.826 12 A HN 0.322 nan 8.150 nan 0.000 0.442 13 A N -2.172 120.705 122.820 0.095 0.000 2.016 13 A HA -0.066 4.239 4.320 -0.025 0.000 0.217 13 A C 1.997 179.669 177.584 0.147 0.000 1.162 13 A CA 0.960 53.071 52.037 0.124 0.000 0.662 13 A CB -0.628 18.466 19.000 0.156 0.000 0.812 13 A HN 0.813 nan 8.150 nan 0.000 0.450 14 W N 1.011 122.300 121.300 -0.017 0.000 2.678 14 W HA -0.002 4.611 4.660 -0.077 0.000 0.256 14 W C 1.788 178.304 176.519 -0.005 0.000 1.280 14 W CA 0.809 58.146 57.345 -0.013 0.000 1.345 14 W CB -0.209 29.201 29.460 -0.084 0.000 1.118 14 W HN 0.394 nan 8.180 nan 0.000 0.629 15 G N 1.450 110.301 108.800 0.085 0.000 2.491 15 G HA2 -0.337 3.608 3.960 -0.025 0.000 0.218 15 G HA3 -0.337 3.608 3.960 -0.025 0.000 0.218 15 G C 1.594 176.448 174.900 -0.077 0.000 1.180 15 G CA 1.069 46.180 45.100 0.018 0.000 0.774 15 G HN 0.199 nan 8.290 nan 0.000 0.562 16 K N 0.013 120.374 120.400 -0.066 0.000 2.209 16 K HA -0.002 4.303 4.320 -0.025 0.000 0.204 16 K C 2.401 178.902 176.600 -0.166 0.000 1.048 16 K CA 0.842 57.084 56.287 -0.075 0.000 0.940 16 K CB -0.131 32.378 32.500 0.016 0.000 0.729 16 K HN 0.280 nan 8.250 nan 0.000 0.451 17 V N 0.730 120.468 119.914 -0.293 0.000 3.078 17 V HA -0.122 3.982 4.120 -0.025 0.000 0.265 17 V C 2.236 177.987 176.094 -0.571 0.000 1.122 17 V CA 1.582 63.579 62.300 -0.505 0.000 1.141 17 V CB -0.960 30.191 31.823 -1.121 0.000 0.735 17 V HN 0.402 nan 8.190 nan 0.000 0.498 18 G N 0.676 109.236 108.800 -0.400 0.000 2.587 18 G HA2 -0.267 3.677 3.960 -0.025 0.000 0.217 18 G HA3 -0.267 3.677 3.960 -0.025 0.000 0.217 18 G C 1.744 176.451 174.900 -0.323 0.000 1.240 18 G CA 1.347 46.285 45.100 -0.271 0.000 0.794 18 G HN 0.590 nan 8.290 nan 0.000 0.580 19 A N 0.638 123.201 122.820 -0.428 0.000 1.837 19 A HA -0.160 4.144 4.320 -0.025 0.000 0.216 19 A C 2.005 179.253 177.584 -0.559 0.000 1.210 19 A CA 1.786 53.509 52.037 -0.523 0.000 0.632 19 A CB -1.173 17.376 19.000 -0.751 0.000 0.843 19 A HN 0.558 nan 8.150 nan 0.000 0.448 20 H N 0.459 119.225 119.070 -0.508 0.000 2.571 20 H HA 0.206 4.744 4.556 -0.031 0.000 0.283 20 H C 2.029 176.953 175.328 -0.673 0.000 1.075 20 H CA 0.617 56.261 56.048 -0.673 0.000 1.191 20 H CB -1.056 28.036 29.762 -1.116 0.000 1.309 20 H HN 0.555 nan 8.280 nan 0.000 0.628 21 A N 1.168 123.749 122.820 -0.398 0.000 1.940 21 A HA -0.238 4.067 4.320 -0.025 0.000 0.221 21 A C 2.834 180.353 177.584 -0.108 0.000 1.190 21 A CA 1.940 53.842 52.037 -0.226 0.000 0.647 21 A CB -1.185 17.751 19.000 -0.108 0.000 0.821 21 A HN 0.526 nan 8.150 nan 0.000 0.457 22 G N -1.279 107.464 108.800 -0.096 0.000 2.408 22 G HA2 -0.183 3.762 3.960 -0.025 0.000 0.217 22 G HA3 -0.183 3.762 3.960 -0.025 0.000 0.217 22 G C 1.493 176.378 174.900 -0.025 0.000 1.150 22 G CA 1.006 46.081 45.100 -0.041 0.000 0.776 22 G HN 0.681 nan 8.290 nan 0.000 0.542 23 E N -0.500 119.671 120.200 -0.047 0.000 2.072 23 E HA -0.084 4.251 4.350 -0.025 0.000 0.190 23 E C 2.019 178.691 176.600 0.120 0.000 0.982 23 E CA 0.472 56.877 56.400 0.009 0.000 0.803 23 E CB -0.214 29.472 29.700 -0.023 0.000 0.755 23 E HN 0.700 nan 8.360 nan 0.000 0.453 24 Y N -0.307 119.878 120.300 -0.192 0.000 2.163 24 Y HA -0.104 4.420 4.550 -0.044 0.000 0.288 24 Y C 2.551 178.382 175.900 -0.116 0.000 1.136 24 Y CA 0.330 58.299 58.100 -0.217 0.000 1.147 24 Y CB -0.243 38.048 38.460 -0.283 0.000 0.987 24 Y HN 0.208 nan 8.280 nan 0.000 0.509 25 G N -0.117 108.744 108.800 0.102 0.000 2.418 25 G HA2 -0.229 3.715 3.960 -0.025 0.000 0.217 25 G HA3 -0.229 3.715 3.960 -0.025 0.000 0.217 25 G C 1.797 176.702 174.900 0.009 0.000 1.158 25 G CA 0.895 46.030 45.100 0.058 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 A N 0.560 123.386 122.820 0.009 0.000 1.929 26 A HA 0.058 4.362 4.320 -0.025 0.000 0.216 26 A C 2.121 179.682 177.584 -0.039 0.000 1.176 26 A CA 1.852 53.885 52.037 -0.007 0.000 0.628 26 A CB -0.391 18.608 19.000 -0.003 0.000 0.816 26 A HN 0.463 nan 8.150 nan 0.000 0.444 27 E N 0.025 120.209 120.200 -0.026 0.000 2.110 27 E HA -0.125 4.210 4.350 -0.025 0.000 0.193 27 E C 1.989 178.545 176.600 -0.073 0.000 0.988 27 E CA 0.976 57.352 56.400 -0.040 0.000 0.804 27 E CB -0.214 29.480 29.700 -0.011 0.000 0.745 27 E HN 0.539 nan 8.360 nan 0.000 0.458 28 A N 0.640 123.416 122.820 -0.073 0.000 2.014 28 A HA -0.055 4.249 4.320 -0.025 0.000 0.218 28 A C 2.090 179.572 177.584 -0.170 0.000 1.163 28 A CA 0.618 52.600 52.037 -0.092 0.000 0.652 28 A CB -0.319 18.655 19.000 -0.043 0.000 0.808 28 A HN 0.284 nan 8.150 nan 0.000 0.449 29 L N -1.172 119.921 121.223 -0.217 0.000 2.131 29 L HA -0.108 4.216 4.340 -0.025 0.000 0.206 29 L C 2.615 179.110 176.870 -0.625 0.000 1.087 29 L CA 1.419 55.961 54.840 -0.496 0.000 0.767 29 L CB -0.385 41.471 42.059 -0.340 0.000 0.917 29 L HN 0.518 nan 8.230 nan 0.000 0.441 30 E N 0.476 120.537 120.200 -0.232 0.000 2.051 30 E HA -0.221 4.114 4.350 -0.025 0.000 0.192 30 E C 2.341 178.908 176.600 -0.056 0.000 0.991 30 E CA 1.045 57.409 56.400 -0.060 0.000 0.799 30 E CB 0.139 29.832 29.700 -0.011 0.000 0.748 30 E HN 0.352 nan 8.360 nan 0.000 0.449 31 R N 0.043 120.489 120.500 -0.089 0.000 2.091 31 R HA -0.163 4.162 4.340 -0.025 0.000 0.238 31 R C 2.497 178.762 176.300 -0.058 0.000 1.136 31 R CA 1.739 57.797 56.100 -0.071 0.000 0.959 31 R CB -0.322 29.929 30.300 -0.081 0.000 0.856 31 R HN 0.318 nan 8.270 nan 0.000 0.437 32 M N -0.029 119.517 119.600 -0.089 0.000 2.067 32 M HA -0.158 4.307 4.480 -0.025 0.000 0.260 32 M C 1.433 177.808 176.300 0.125 0.000 1.069 32 M CA 1.766 57.093 55.300 0.046 0.000 1.117 32 M CB -0.048 32.461 32.600 -0.152 0.000 1.334 32 M HN 0.005 nan 8.290 nan 0.000 0.407 33 F N 0.703 120.688 119.950 0.060 0.000 2.202 33 F HA -0.175 4.391 4.527 0.064 0.000 0.301 33 F C 2.061 177.874 175.800 0.021 0.000 1.082 33 F CA 1.184 59.206 58.000 0.038 0.000 1.313 33 F CB -1.090 37.900 39.000 -0.017 0.000 1.024 33 F HN 0.201 nan 8.300 nan 0.000 0.495 34 L N -1.649 119.667 121.223 0.154 0.000 2.145 34 L HA -0.071 4.254 4.340 -0.025 0.000 0.201 34 L C 2.327 179.150 176.870 -0.079 0.000 1.075 34 L CA 0.851 55.719 54.840 0.046 0.000 0.773 34 L CB -0.698 41.376 42.059 0.025 0.000 0.936 34 L HN -0.089 nan 8.230 nan 0.000 0.451 35 S N -0.578 114.982 115.700 -0.234 0.000 2.453 35 S HA 0.026 4.481 4.470 -0.025 0.000 0.231 35 S C 0.310 174.340 174.600 -0.950 0.000 1.005 35 S CA 0.893 58.710 58.200 -0.638 0.000 0.949 35 S CB -0.024 62.637 63.200 -0.897 0.000 0.774 35 S HN 0.230 nan 8.310 nan 0.000 0.510 36 F N 0.841 120.852 119.950 0.103 0.000 2.794 36 F HA 0.321 4.822 4.527 -0.043 0.000 0.353 36 F C -2.068 173.818 175.800 0.144 0.000 1.371 36 F CA -1.929 56.138 58.000 0.112 0.000 1.173 36 F CB 1.297 40.364 39.000 0.113 0.000 1.693 36 F HN -0.080 nan 8.300 nan 0.000 0.606 37 P HA -0.214 nan 4.420 nan 0.000 0.222 37 P C 1.532 178.944 177.300 0.186 0.000 1.142 37 P CA 1.689 64.898 63.100 0.182 0.000 0.788 37 P CB -0.185 31.578 31.700 0.106 0.000 0.767 38 T N -3.123 111.558 114.554 0.210 0.000 2.995 38 T HA -0.105 4.230 4.350 -0.025 0.000 0.269 38 T C 1.763 176.603 174.700 0.232 0.000 1.091 38 T CA 1.782 63.984 62.100 0.171 0.000 1.128 38 T CB -1.694 67.267 68.868 0.156 0.000 0.891 38 T HN 0.247 nan 8.240 nan 0.000 0.492 39 T N 0.184 114.943 114.554 0.343 0.000 2.929 39 T HA 0.017 4.352 4.350 -0.025 0.000 0.271 39 T C 1.812 176.835 174.700 0.539 0.000 1.085 39 T CA 0.841 63.235 62.100 0.489 0.000 1.125 39 T CB -0.479 68.679 68.868 0.484 0.000 0.874 39 T HN 0.433 nan 8.240 nan 0.000 0.494 40 K N 1.316 121.900 120.400 0.307 0.000 2.280 40 K HA -0.064 4.241 4.320 -0.025 0.000 0.202 40 K C 2.637 179.299 176.600 0.102 0.000 1.047 40 K CA 1.552 57.882 56.287 0.071 0.000 0.942 40 K CB -0.484 31.973 32.500 -0.073 0.000 0.739 40 K HN 0.685 nan 8.250 nan 0.000 0.457 41 T N -1.608 112.971 114.554 0.041 0.000 2.897 41 T HA -0.193 4.142 4.350 -0.025 0.000 0.271 41 T C 1.414 175.955 174.700 -0.265 0.000 1.084 41 T CA 1.078 63.088 62.100 -0.150 0.000 1.123 41 T CB -0.352 68.347 68.868 -0.281 0.000 0.865 41 T HN 0.206 nan 8.240 nan 0.000 0.496 42 Y N -0.028 120.295 120.300 0.038 0.000 2.490 42 Y HA 0.418 4.958 4.550 -0.017 0.000 0.281 42 Y C 0.388 175.975 175.900 -0.521 0.000 1.174 42 Y CA -0.858 57.118 58.100 -0.208 0.000 1.295 42 Y CB 0.098 38.398 38.460 -0.268 0.000 1.062 42 Y HN 0.238 nan 8.280 nan 0.000 0.522 43 F N 0.343 120.261 119.950 -0.053 0.000 2.679 43 F HA 0.344 4.855 4.527 -0.027 0.000 0.354 43 F C -1.782 173.983 175.800 -0.059 0.000 1.423 43 F CA -2.503 55.361 58.000 -0.227 0.000 1.141 43 F CB 0.530 39.192 39.000 -0.563 0.000 1.168 43 F HN -0.119 nan 8.300 nan 0.000 0.530 44 P HA -0.179 nan 4.420 nan 0.000 0.223 44 P C 1.136 178.563 177.300 0.211 0.000 1.151 44 P CA 1.548 64.733 63.100 0.141 0.000 0.787 44 P CB -0.104 31.640 31.700 0.072 0.000 0.788 45 H N -2.461 116.684 119.070 0.124 0.000 2.539 45 H HA 0.238 4.778 4.556 -0.027 0.000 0.267 45 H C 0.365 175.881 175.328 0.313 0.000 0.982 45 H CA -0.674 55.480 56.048 0.176 0.000 1.146 45 H CB -1.206 28.651 29.762 0.159 0.000 1.382 45 H HN 0.115 nan 8.280 nan 0.000 0.577 46 F N 1.449 121.196 119.950 -0.338 0.000 2.403 46 F HA 0.201 4.705 4.527 -0.037 0.000 0.326 46 F C 0.360 176.079 175.800 -0.136 0.000 1.081 46 F CA -1.232 56.605 58.000 -0.272 0.000 1.041 46 F CB 1.381 40.248 39.000 -0.221 0.000 1.234 46 F HN 0.008 nan 8.300 nan 0.000 0.503 47 D N 2.769 123.139 120.400 -0.051 0.000 2.443 47 D HA 0.227 4.852 4.640 -0.025 0.000 0.221 47 D C 0.010 176.296 176.300 -0.024 0.000 1.097 47 D CA -0.083 53.891 54.000 -0.043 0.000 0.865 47 D CB 0.568 41.322 40.800 -0.076 0.000 1.034 47 D HN 0.418 nan 8.370 nan 0.000 0.511 48 L N 2.380 123.586 121.223 -0.029 0.000 2.611 48 L HA 0.132 4.457 4.340 -0.025 0.000 0.229 48 L C 0.901 177.775 176.870 0.006 0.000 1.137 48 L CA -0.330 54.478 54.840 -0.054 0.000 0.901 48 L CB -0.470 41.448 42.059 -0.235 0.000 1.098 48 L HN 0.312 nan 8.230 nan 0.000 0.456 49 S N -1.026 114.685 115.700 0.017 0.000 2.560 49 S HA -0.024 4.431 4.470 -0.025 0.000 0.284 49 S C 0.367 175.024 174.600 0.095 0.000 1.327 49 S CA -0.543 57.690 58.200 0.055 0.000 1.055 49 S CB 0.434 63.659 63.200 0.042 0.000 0.868 49 S HN 0.274 nan 8.310 nan 0.000 0.506 50 H N 1.684 120.769 119.070 0.025 0.000 3.073 50 H HA 0.077 4.623 4.556 -0.017 0.000 0.340 50 H C 1.735 177.076 175.328 0.022 0.000 1.054 50 H CA 1.983 58.050 56.048 0.031 0.000 1.372 50 H CB -0.124 29.650 29.762 0.021 0.000 1.314 50 H HN 1.235 nan 8.280 nan 0.000 0.603 51 G N 3.197 111.773 108.800 -0.373 0.000 2.196 51 G HA2 -0.347 3.598 3.960 -0.025 0.000 0.268 51 G HA3 -0.347 3.598 3.960 -0.025 0.000 0.268 51 G C 0.602 175.474 174.900 -0.046 0.000 0.975 51 G CA 0.996 46.012 45.100 -0.140 0.000 0.648 51 G HN 0.896 nan 8.290 nan 0.000 0.538 52 S N 0.094 115.775 115.700 -0.031 0.000 2.558 52 S HA 0.494 4.949 4.470 -0.025 0.000 0.287 52 S C 1.872 176.449 174.600 -0.040 0.000 1.321 52 S CA 0.686 58.870 58.200 -0.027 0.000 1.048 52 S CB 0.973 64.157 63.200 -0.026 0.000 0.844 52 S HN 1.644 nan 8.310 nan 0.000 0.512 53 A N 3.680 126.469 122.820 -0.051 0.000 1.929 53 A HA -0.021 4.284 4.320 -0.025 0.000 0.216 53 A C 2.186 179.726 177.584 -0.073 0.000 1.176 53 A CA 1.351 53.357 52.037 -0.051 0.000 0.628 53 A CB -0.768 18.203 19.000 -0.048 0.000 0.816 53 A HN 0.942 nan 8.150 nan 0.000 0.444 54 Q N -0.421 119.287 119.800 -0.153 0.000 2.050 54 Q HA -0.136 4.189 4.340 -0.025 0.000 0.202 54 Q C 2.133 178.087 176.000 -0.078 0.000 0.980 54 Q CA 1.902 57.531 55.803 -0.289 0.000 0.840 54 Q CB -0.310 28.000 28.738 -0.713 0.000 0.898 54 Q HN 0.463 nan 8.270 nan 0.000 0.424 55 V N 1.143 121.068 119.914 0.018 0.000 2.287 55 V HA -0.323 3.782 4.120 -0.025 0.000 0.248 55 V C 2.053 178.224 176.094 0.128 0.000 1.053 55 V CA 2.006 64.412 62.300 0.176 0.000 1.027 55 V CB -0.441 31.463 31.823 0.135 0.000 0.646 55 V HN 0.320 nan 8.190 nan 0.000 0.447 56 K N -0.038 120.390 120.400 0.047 0.000 2.057 56 K HA -0.071 4.234 4.320 -0.025 0.000 0.206 56 K C 2.287 178.918 176.600 0.053 0.000 1.050 56 K CA 1.348 57.652 56.287 0.028 0.000 0.935 56 K CB -0.694 31.803 32.500 -0.004 0.000 0.715 56 K HN 0.550 nan 8.250 nan 0.000 0.439 57 G N 0.569 109.403 108.800 0.057 0.000 2.480 57 G HA2 -0.333 3.612 3.960 -0.025 0.000 0.216 57 G HA3 -0.333 3.612 3.960 -0.025 0.000 0.216 57 G C 1.347 176.339 174.900 0.153 0.000 1.200 57 G CA 1.475 46.621 45.100 0.077 0.000 0.782 57 G HN 0.386 nan 8.290 nan 0.000 0.554 58 H N 0.850 120.009 119.070 0.148 0.000 2.421 58 H HA 0.039 4.594 4.556 -0.001 0.000 0.298 58 H C 2.604 178.037 175.328 0.174 0.000 1.087 58 H CA 1.673 57.867 56.048 0.242 0.000 1.330 58 H CB -0.530 29.521 29.762 0.482 0.000 1.388 58 H HN 0.257 nan 8.280 nan 0.000 0.526 59 G N 0.301 109.154 108.800 0.089 0.000 2.442 59 G HA2 -0.341 3.604 3.960 -0.025 0.000 0.219 59 G HA3 -0.341 3.604 3.960 -0.025 0.000 0.219 59 G C 1.717 176.605 174.900 -0.019 0.000 1.141 59 G CA 0.887 45.987 45.100 -0.000 0.000 0.763 59 G HN 0.473 nan 8.290 nan 0.000 0.554 60 K N 0.458 120.861 120.400 0.005 0.000 2.155 60 K HA 0.039 4.344 4.320 -0.025 0.000 0.203 60 K C 2.395 179.002 176.600 0.012 0.000 1.052 60 K CA 0.909 57.203 56.287 0.011 0.000 0.948 60 K CB -0.094 32.415 32.500 0.015 0.000 0.728 60 K HN 0.212 nan 8.250 nan 0.000 0.448 61 K N 0.084 120.479 120.400 -0.007 0.000 2.097 61 K HA -0.071 4.234 4.320 -0.025 0.000 0.205 61 K C 1.910 178.497 176.600 -0.022 0.000 1.050 61 K CA 1.225 57.514 56.287 0.004 0.000 0.938 61 K CB 0.092 32.618 32.500 0.042 0.000 0.718 61 K HN -0.029 nan 8.250 nan 0.000 0.442 62 V N 1.357 121.205 119.914 -0.110 0.000 2.323 62 V HA -0.206 3.898 4.120 -0.025 0.000 0.244 62 V C 2.365 178.502 176.094 0.072 0.000 1.041 62 V CA 1.962 64.231 62.300 -0.050 0.000 1.025 62 V CB -0.657 31.099 31.823 -0.112 0.000 0.656 62 V HN 0.329 nan 8.190 nan 0.000 0.451 63 A N 0.220 123.106 122.820 0.111 0.000 1.883 63 A HA -0.271 4.034 4.320 -0.025 0.000 0.217 63 A C 1.923 179.666 177.584 0.265 0.000 1.186 63 A CA 2.181 54.376 52.037 0.264 0.000 0.624 63 A CB -0.738 18.371 19.000 0.183 0.000 0.822 63 A HN 0.527 nan 8.150 nan 0.000 0.444 64 D N -0.148 120.335 120.400 0.139 0.000 2.263 64 D HA 0.014 4.639 4.640 -0.025 0.000 0.208 64 D C 2.018 178.361 176.300 0.072 0.000 0.971 64 D CA 1.255 55.319 54.000 0.106 0.000 0.867 64 D CB -0.216 40.621 40.800 0.061 0.000 0.929 64 D HN 0.465 nan 8.370 nan 0.000 0.492 65 A N -0.021 122.834 122.820 0.060 0.000 1.898 65 A HA 0.015 4.319 4.320 -0.025 0.000 0.214 65 A C 2.206 179.778 177.584 -0.021 0.000 1.183 65 A CA 0.451 52.499 52.037 0.018 0.000 0.622 65 A CB -0.510 18.508 19.000 0.031 0.000 0.824 65 A HN 0.186 nan 8.150 nan 0.000 0.444 66 L N -0.621 120.605 121.223 0.005 0.000 2.156 66 L HA -0.116 4.209 4.340 -0.025 0.000 0.208 66 L C 2.673 179.377 176.870 -0.277 0.000 1.095 66 L CA 1.516 56.265 54.840 -0.152 0.000 0.770 66 L CB -0.536 41.398 42.059 -0.208 0.000 0.914 66 L HN 0.327 nan 8.230 nan 0.000 0.439 67 T N -0.726 113.843 114.554 0.026 0.000 2.777 67 T HA -0.175 4.160 4.350 -0.025 0.000 0.266 67 T C 1.815 176.473 174.700 -0.070 0.000 1.040 67 T CA 1.385 63.539 62.100 0.090 0.000 1.141 67 T CB -0.271 68.787 68.868 0.317 0.000 0.868 67 T HN 0.325 nan 8.240 nan 0.000 0.444 68 N N 1.522 120.167 118.700 -0.092 0.000 2.120 68 N HA -0.109 4.616 4.740 -0.025 0.000 0.188 68 N C 2.083 177.397 175.510 -0.326 0.000 1.024 68 N CA 1.620 54.527 53.050 -0.238 0.000 0.852 68 N CB -0.296 38.071 38.487 -0.200 0.000 1.003 68 N HN 0.380 nan 8.380 nan 0.000 0.424 69 A N 0.901 123.615 122.820 -0.176 0.000 1.877 69 A HA -0.079 4.226 4.320 -0.025 0.000 0.216 69 A C 2.620 180.217 177.584 0.022 0.000 1.186 69 A CA 1.675 53.668 52.037 -0.072 0.000 0.620 69 A CB -0.922 18.053 19.000 -0.042 0.000 0.822 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.024 119.852 119.914 -0.065 0.000 2.287 70 V HA -0.302 3.803 4.120 -0.025 0.000 0.248 70 V C 3.074 179.133 176.094 -0.058 0.000 1.053 70 V CA 2.104 64.294 62.300 -0.184 0.000 1.027 70 V CB -1.378 30.171 31.823 -0.458 0.000 0.646 70 V HN 0.634 nan 8.190 nan 0.000 0.447 71 A N -0.672 122.125 122.820 -0.038 0.000 1.940 71 A HA -0.234 4.071 4.320 -0.025 0.000 0.219 71 A C 1.647 179.403 177.584 0.287 0.000 1.176 71 A CA 1.795 53.892 52.037 0.100 0.000 0.631 71 A CB -0.763 18.299 19.000 0.103 0.000 0.814 71 A HN 0.812 nan 8.150 nan 0.000 0.446 72 H N -1.413 117.664 119.070 0.012 0.000 2.539 72 H HA 0.307 4.852 4.556 -0.019 0.000 0.293 72 H C 1.145 176.489 175.328 0.027 0.000 1.156 72 H CA -0.175 55.882 56.048 0.016 0.000 1.012 72 H CB 0.413 30.183 29.762 0.014 0.000 1.600 72 H HN 0.211 nan 8.280 nan 0.000 0.538 73 V N 0.679 120.680 119.914 0.145 0.000 2.546 73 V HA -0.259 3.845 4.120 -0.025 0.000 0.254 73 V C 1.373 177.520 176.094 0.089 0.000 1.076 73 V CA 2.082 64.456 62.300 0.123 0.000 1.087 73 V CB -0.091 31.782 31.823 0.083 0.000 0.674 73 V HN 0.644 nan 8.190 nan 0.000 0.470 74 D N -0.995 119.447 120.400 0.070 0.000 2.348 74 D HA -0.015 4.610 4.640 -0.025 0.000 0.211 74 D C 0.570 176.890 176.300 0.034 0.000 0.998 74 D CA 0.842 54.867 54.000 0.041 0.000 0.873 74 D CB 0.331 41.144 40.800 0.022 0.000 0.925 74 D HN 0.537 nan 8.370 nan 0.000 0.524 75 D N 0.022 120.455 120.400 0.056 0.000 2.891 75 D HA 0.123 4.748 4.640 -0.025 0.000 0.332 75 D C 1.693 178.033 176.300 0.067 0.000 1.369 75 D CA -0.096 53.931 54.000 0.045 0.000 0.827 75 D CB 0.275 41.089 40.800 0.024 0.000 1.141 75 D HN -0.199 nan 8.370 nan 0.000 0.464 76 M N 0.111 119.740 119.600 0.049 0.000 2.080 76 M HA -0.044 4.421 4.480 -0.025 0.000 0.260 76 M C -0.747 175.552 176.300 -0.002 0.000 1.068 76 M CA 1.682 56.995 55.300 0.022 0.000 1.109 76 M CB -1.649 30.946 32.600 -0.008 0.000 1.342 76 M HN 0.121 nan 8.290 nan 0.000 0.405 77 P HA -0.078 nan 4.420 nan 0.000 0.217 77 P C 0.833 178.136 177.300 0.004 0.000 1.150 77 P CA 1.324 64.414 63.100 -0.016 0.000 0.832 77 P CB -0.085 31.604 31.700 -0.019 0.000 0.787 78 N N -1.009 117.703 118.700 0.020 0.000 2.290 78 N HA 0.005 4.730 4.740 -0.025 0.000 0.179 78 N C 1.697 177.240 175.510 0.055 0.000 1.016 78 N CA 0.842 53.911 53.050 0.032 0.000 0.871 78 N CB -0.612 37.891 38.487 0.027 0.000 0.987 78 N HN -0.076 nan 8.380 nan 0.000 0.431 79 A N 0.205 123.076 122.820 0.085 0.000 2.076 79 A HA -0.054 4.251 4.320 -0.025 0.000 0.220 79 A C 1.434 179.057 177.584 0.066 0.000 1.160 79 A CA 1.083 53.204 52.037 0.140 0.000 0.653 79 A CB -0.405 18.736 19.000 0.235 0.000 0.801 79 A HN 0.280 nan 8.150 nan 0.000 0.455 80 L N -1.320 119.921 121.223 0.031 0.000 2.857 80 L HA 0.140 4.465 4.340 -0.025 0.000 0.249 80 L C 2.076 178.961 176.870 0.025 0.000 1.172 80 L CA 0.365 55.212 54.840 0.012 0.000 0.980 80 L CB 0.045 42.087 42.059 -0.029 0.000 1.299 80 L HN 0.356 nan 8.230 nan 0.000 0.535 81 S N 1.451 117.172 115.700 0.035 0.000 2.381 81 S HA -0.303 4.152 4.470 -0.025 0.000 0.230 81 S C 2.092 176.726 174.600 0.056 0.000 1.052 81 S CA 2.153 60.378 58.200 0.041 0.000 1.068 81 S CB 0.108 63.334 63.200 0.043 0.000 0.918 81 S HN 0.561 nan 8.310 nan 0.000 0.448 82 A N 0.339 123.196 122.820 0.062 0.000 2.067 82 A HA 0.246 4.550 4.320 -0.025 0.000 0.217 82 A C 2.149 179.789 177.584 0.094 0.000 1.156 82 A CA 0.719 52.801 52.037 0.074 0.000 0.683 82 A CB -0.439 18.601 19.000 0.067 0.000 0.808 82 A HN 0.580 nan 8.150 nan 0.000 0.455 83 L N 0.218 121.500 121.223 0.099 0.000 2.240 83 L HA -0.090 4.235 4.340 -0.025 0.000 0.211 83 L C 2.644 179.644 176.870 0.216 0.000 1.106 83 L CA 1.570 56.508 54.840 0.163 0.000 0.793 83 L CB -0.156 41.977 42.059 0.123 0.000 0.927 83 L HN 0.584 nan 8.230 nan 0.000 0.446 84 S N -1.937 113.824 115.700 0.102 0.000 2.436 84 S HA -0.111 4.343 4.470 -0.025 0.000 0.228 84 S C 1.427 176.053 174.600 0.042 0.000 1.014 84 S CA 0.521 58.764 58.200 0.072 0.000 0.950 84 S CB -0.209 62.996 63.200 0.008 0.000 0.784 84 S HN 0.366 nan 8.310 nan 0.000 0.504 85 D N 1.541 121.971 120.400 0.051 0.000 2.144 85 D HA 0.014 4.639 4.640 -0.025 0.000 0.200 85 D C 1.815 178.119 176.300 0.007 0.000 0.978 85 D CA 0.623 54.648 54.000 0.042 0.000 0.833 85 D CB -0.309 40.582 40.800 0.152 0.000 0.961 85 D HN 0.318 nan 8.370 nan 0.000 0.470 86 L N 0.596 121.855 121.223 0.060 0.000 1.973 86 L HA -0.172 4.153 4.340 -0.025 0.000 0.208 86 L C 2.140 178.970 176.870 -0.067 0.000 1.073 86 L CA 1.922 56.771 54.840 0.015 0.000 0.746 86 L CB -0.682 41.400 42.059 0.038 0.000 0.891 86 L HN -0.008 nan 8.230 nan 0.000 0.433 87 H N -0.569 118.482 119.070 -0.030 0.000 2.390 87 H HA -0.104 4.425 4.556 -0.045 0.000 0.298 87 H C 2.093 177.257 175.328 -0.273 0.000 1.106 87 H CA 1.727 57.766 56.048 -0.016 0.000 1.297 87 H CB -0.422 29.473 29.762 0.221 0.000 1.375 87 H HN 0.541 nan 8.280 nan 0.000 0.509 88 A N 0.138 122.784 122.820 -0.291 0.000 1.898 88 A HA -0.120 4.185 4.320 -0.025 0.000 0.214 88 A C 1.516 178.699 177.584 -0.667 0.000 1.183 88 A CA 1.479 53.059 52.037 -0.761 0.000 0.622 88 A CB -0.113 18.487 19.000 -0.666 0.000 0.824 88 A HN 0.479 nan 8.150 nan 0.000 0.444 89 H N -1.970 117.008 119.070 -0.153 0.000 2.639 89 H HA 0.172 4.715 4.556 -0.022 0.000 0.267 89 H C 1.745 177.007 175.328 -0.110 0.000 0.958 89 H CA 1.416 57.393 56.048 -0.119 0.000 1.221 89 H CB 0.341 30.064 29.762 -0.064 0.000 1.446 89 H HN 0.511 nan 8.280 nan 0.000 0.512 90 K N 1.113 121.492 120.400 -0.035 0.000 2.273 90 K HA 0.184 4.489 4.320 -0.025 0.000 0.206 90 K C 1.950 178.480 176.600 -0.116 0.000 1.072 90 K CA 0.328 56.578 56.287 -0.061 0.000 0.953 90 K CB -0.012 32.458 32.500 -0.051 0.000 1.043 90 K HN 0.034 nan 8.250 nan 0.000 0.477 91 L N 0.283 121.403 121.223 -0.171 0.000 2.095 91 L HA 0.154 4.479 4.340 -0.025 0.000 0.204 91 L C 0.285 177.082 176.870 -0.121 0.000 1.080 91 L CA 0.366 55.092 54.840 -0.190 0.000 0.759 91 L CB -0.246 41.616 42.059 -0.328 0.000 0.914 91 L HN 0.136 nan 8.230 nan 0.000 0.439 92 R N -0.156 120.232 120.500 -0.186 0.000 3.251 92 R HA -0.132 4.192 4.340 -0.025 0.000 0.249 92 R C -0.817 175.507 176.300 0.039 0.000 0.949 92 R CA 0.075 56.053 56.100 -0.204 0.000 0.645 92 R CB -2.178 28.044 30.300 -0.130 0.000 1.065 92 R HN 0.042 nan 8.270 nan 0.000 0.452 93 V N 0.950 120.912 119.914 0.079 0.000 2.530 93 V HA 0.038 4.143 4.120 -0.025 0.000 0.282 93 V C 1.046 177.331 176.094 0.319 0.000 1.048 93 V CA -0.388 61.879 62.300 -0.055 0.000 0.997 93 V CB 1.367 32.980 31.823 -0.350 0.000 0.987 93 V HN 0.294 nan 8.190 nan 0.000 0.477 94 D N 6.559 127.123 120.400 0.273 0.000 2.450 94 D HA 0.060 4.684 4.640 -0.025 0.000 0.247 94 D C -1.575 174.882 176.300 0.261 0.000 1.162 94 D CA -1.273 52.907 54.000 0.301 0.000 0.879 94 D CB 1.889 42.850 40.800 0.268 0.000 1.163 94 D HN 0.264 nan 8.370 nan 0.000 0.472 95 P HA -0.208 nan 4.420 nan 0.000 0.218 95 P C 1.530 178.929 177.300 0.165 0.000 1.147 95 P CA 1.053 64.210 63.100 0.095 0.000 0.827 95 P CB 0.083 31.668 31.700 -0.192 0.000 0.778 96 V N -2.761 117.216 119.914 0.105 0.000 2.490 96 V HA -0.233 3.872 4.120 -0.025 0.000 0.250 96 V C 1.860 177.985 176.094 0.051 0.000 1.061 96 V CA 1.940 64.274 62.300 0.058 0.000 1.064 96 V CB -1.452 30.394 31.823 0.037 0.000 0.670 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N 0.442 119.181 118.700 0.064 0.000 2.289 97 N HA -0.089 4.635 4.740 -0.025 0.000 0.184 97 N C 1.677 177.136 175.510 -0.085 0.000 1.016 97 N CA 1.926 54.950 53.050 -0.044 0.000 0.872 97 N CB -0.412 37.994 38.487 -0.135 0.000 0.973 97 N HN 0.615 nan 8.380 nan 0.000 0.433 98 F N 1.805 121.710 119.950 -0.076 0.000 2.216 98 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 98 F C 2.518 178.276 175.800 -0.071 0.000 1.085 98 F CA 0.943 58.897 58.000 -0.077 0.000 1.326 98 F CB -0.072 38.860 39.000 -0.114 0.000 1.027 98 F HN -0.059 nan 8.300 nan 0.000 0.497 99 K N 0.694 121.152 120.400 0.097 0.000 2.097 99 K HA -0.144 4.161 4.320 -0.025 0.000 0.205 99 K C 2.000 178.583 176.600 -0.028 0.000 1.050 99 K CA 1.111 57.410 56.287 0.020 0.000 0.938 99 K CB -0.332 32.153 32.500 -0.025 0.000 0.718 99 K HN 0.311 nan 8.250 nan 0.000 0.442 100 L N 0.624 121.768 121.223 -0.131 0.000 2.027 100 L HA -0.215 4.110 4.340 -0.025 0.000 0.206 100 L C 2.530 179.381 176.870 -0.031 0.000 1.074 100 L CA 0.586 55.254 54.840 -0.286 0.000 0.745 100 L CB -0.550 41.229 42.059 -0.467 0.000 0.898 100 L HN 0.188 nan 8.230 nan 0.000 0.433 101 L N -0.339 120.873 121.223 -0.018 0.000 2.017 101 L HA -0.176 4.148 4.340 -0.025 0.000 0.208 101 L C 2.632 179.538 176.870 0.061 0.000 1.073 101 L CA 1.805 56.651 54.840 0.010 0.000 0.745 101 L CB -0.686 41.348 42.059 -0.042 0.000 0.894 101 L HN 0.082 nan 8.230 nan 0.000 0.432 102 S N -1.228 114.521 115.700 0.081 0.000 2.374 102 S HA -0.311 4.144 4.470 -0.025 0.000 0.227 102 S C 1.974 176.670 174.600 0.159 0.000 1.037 102 S CA 1.615 59.884 58.200 0.115 0.000 1.024 102 S CB -0.683 62.581 63.200 0.107 0.000 0.861 102 S HN 0.781 nan 8.310 nan 0.000 0.456 103 H N 0.171 119.288 119.070 0.078 0.000 2.423 103 H HA 0.008 4.549 4.556 -0.025 0.000 0.297 103 H C 2.012 177.403 175.328 0.104 0.000 1.075 103 H CA 1.450 57.563 56.048 0.108 0.000 1.342 103 H CB -0.621 29.211 29.762 0.117 0.000 1.395 103 H HN 0.378 nan 8.280 nan 0.000 0.530 104 C N -0.185 119.126 119.300 0.018 0.000 2.450 104 C HA 0.039 4.484 4.460 -0.025 0.000 0.279 104 C C 2.869 177.807 174.990 -0.086 0.000 1.335 104 C CA 0.475 59.450 59.018 -0.071 0.000 1.749 104 C CB -0.980 26.779 27.740 0.032 0.000 1.963 104 C HN 0.544 nan 8.230 nan 0.000 0.501 105 L N -0.138 121.083 121.223 -0.004 0.000 2.093 105 L HA -0.116 4.209 4.340 -0.025 0.000 0.208 105 L C 2.404 179.271 176.870 -0.006 0.000 1.085 105 L CA 0.891 55.754 54.840 0.039 0.000 0.755 105 L CB -0.446 41.709 42.059 0.159 0.000 0.904 105 L HN 0.246 nan 8.230 nan 0.000 0.435 106 L N -1.021 120.197 121.223 -0.009 0.000 2.093 106 L HA -0.136 4.189 4.340 -0.025 0.000 0.208 106 L C 2.346 179.012 176.870 -0.339 0.000 1.085 106 L CA 1.383 56.192 54.840 -0.052 0.000 0.755 106 L CB -0.597 41.525 42.059 0.105 0.000 0.904 106 L HN -0.015 nan 8.230 nan 0.000 0.435 107 V N -1.384 118.326 119.914 -0.340 0.000 2.427 107 V HA -0.241 3.863 4.120 -0.025 0.000 0.248 107 V C 2.374 178.249 176.094 -0.366 0.000 1.051 107 V CA 1.957 64.028 62.300 -0.382 0.000 1.048 107 V CB -0.854 30.756 31.823 -0.355 0.000 0.666 107 V HN 0.439 nan 8.190 nan 0.000 0.456 108 T N 0.526 114.909 114.554 -0.286 0.000 2.821 108 T HA -0.074 4.261 4.350 -0.025 0.000 0.267 108 T C 1.842 176.333 174.700 -0.348 0.000 1.046 108 T CA 1.387 63.330 62.100 -0.260 0.000 1.139 108 T CB -0.225 68.522 68.868 -0.201 0.000 0.871 108 T HN 0.308 nan 8.240 nan 0.000 0.454 109 L N 0.524 121.516 121.223 -0.384 0.000 2.156 109 L HA 0.066 4.391 4.340 -0.025 0.000 0.208 109 L C 3.023 179.531 176.870 -0.603 0.000 1.095 109 L CA 0.835 55.436 54.840 -0.398 0.000 0.770 109 L CB -0.632 41.304 42.059 -0.205 0.000 0.914 109 L HN 0.213 nan 8.230 nan 0.000 0.439 110 A N 0.431 122.642 122.820 -1.014 0.000 1.877 110 A HA -0.171 4.134 4.320 -0.025 0.000 0.216 110 A C 2.528 179.805 177.584 -0.512 0.000 1.186 110 A CA 1.772 53.128 52.037 -1.135 0.000 0.620 110 A CB -0.707 17.629 19.000 -1.108 0.000 0.822 110 A HN 0.372 nan 8.150 nan 0.000 0.443 111 A N -1.450 121.100 122.820 -0.450 0.000 2.019 111 A HA -0.114 4.190 4.320 -0.025 0.000 0.219 111 A C 1.915 179.204 177.584 -0.491 0.000 1.164 111 A CA 1.924 53.715 52.037 -0.411 0.000 0.644 111 A CB -0.645 18.100 19.000 -0.425 0.000 0.805 111 A HN 0.715 nan 8.150 nan 0.000 0.449 112 H N -1.470 117.389 119.070 -0.351 0.000 2.516 112 H HA 0.358 4.899 4.556 -0.025 0.000 0.284 112 H C 0.178 175.416 175.328 -0.151 0.000 0.999 112 H CA 0.602 56.475 56.048 -0.291 0.000 1.303 112 H CB 0.312 29.737 29.762 -0.562 0.000 1.452 112 H HN 0.283 nan 8.280 nan 0.000 0.530 113 L N 2.635 123.826 121.223 -0.053 0.000 2.709 113 L HA 0.247 4.571 4.340 -0.025 0.000 0.236 113 L C -1.787 175.109 176.870 0.043 0.000 1.266 113 L CA -1.234 53.620 54.840 0.022 0.000 0.987 113 L CB 1.105 43.198 42.059 0.057 0.000 1.306 113 L HN 0.104 nan 8.230 nan 0.000 0.467 114 P HA -0.219 nan 4.420 nan 0.000 0.216 114 P C 1.476 178.833 177.300 0.094 0.000 1.150 114 P CA 1.531 64.665 63.100 0.057 0.000 0.837 114 P CB 0.564 32.272 31.700 0.013 0.000 0.786 115 A N 1.475 124.338 122.820 0.071 0.000 1.877 115 A HA -0.175 4.130 4.320 -0.025 0.000 0.216 115 A C 2.126 179.760 177.584 0.083 0.000 1.186 115 A CA 1.825 53.902 52.037 0.066 0.000 0.620 115 A CB -0.954 18.076 19.000 0.051 0.000 0.822 115 A HN 0.280 nan 8.150 nan 0.000 0.443 116 E N -1.340 118.925 120.200 0.107 0.000 2.385 116 E HA -0.001 4.333 4.350 -0.025 0.000 0.194 116 E C 0.101 176.804 176.600 0.171 0.000 1.013 116 E CA -0.078 56.393 56.400 0.118 0.000 0.866 116 E CB -0.398 29.367 29.700 0.109 0.000 0.832 116 E HN 0.471 nan 8.360 nan 0.000 0.500 117 F N 3.286 123.248 119.950 0.020 0.000 2.661 117 F HA 0.176 4.689 4.527 -0.022 0.000 0.356 117 F C 0.229 176.057 175.800 0.045 0.000 1.244 117 F CA -0.189 57.823 58.000 0.021 0.000 1.290 117 F CB 0.042 39.026 39.000 -0.027 0.000 1.677 117 F HN -0.274 nan 8.300 nan 0.000 0.649 118 T N 3.854 118.355 114.554 -0.090 0.000 2.874 118 T HA 0.241 4.575 4.350 -0.025 0.000 0.281 118 T C -1.387 173.207 174.700 -0.176 0.000 0.994 118 T CA -1.879 60.171 62.100 -0.083 0.000 1.015 118 T CB 1.587 70.440 68.868 -0.025 0.000 1.028 118 T HN 0.162 nan 8.240 nan 0.000 0.523 119 P HA -0.094 nan 4.420 nan 0.000 0.217 119 P C 1.048 178.272 177.300 -0.127 0.000 1.151 119 P CA 1.409 64.446 63.100 -0.106 0.000 0.849 119 P CB 0.024 31.686 31.700 -0.063 0.000 0.787 120 A N -1.077 121.691 122.820 -0.087 0.000 1.897 120 A HA -0.106 4.199 4.320 -0.025 0.000 0.215 120 A C 2.277 179.828 177.584 -0.053 0.000 1.181 120 A CA 1.473 53.472 52.037 -0.064 0.000 0.620 120 A CB -1.476 17.501 19.000 -0.038 0.000 0.821 120 A HN 0.032 nan 8.150 nan 0.000 0.443 121 V N -0.423 119.454 119.914 -0.063 0.000 2.548 121 V HA -0.239 3.866 4.120 -0.025 0.000 0.249 121 V C 2.336 178.407 176.094 -0.040 0.000 1.055 121 V CA 2.060 64.342 62.300 -0.030 0.000 1.065 121 V CB -1.026 30.792 31.823 -0.009 0.000 0.681 121 V HN 0.856 nan 8.190 nan 0.000 0.462 122 H N 0.345 119.186 119.070 -0.382 0.000 2.321 122 H HA -0.146 4.396 4.556 -0.024 0.000 0.300 122 H C 2.267 177.514 175.328 -0.135 0.000 1.087 122 H CA 1.388 57.127 56.048 -0.515 0.000 1.319 122 H CB 0.135 29.414 29.762 -0.804 0.000 1.379 122 H HN 0.408 nan 8.280 nan 0.000 0.501 123 A N 0.288 123.074 122.820 -0.057 0.000 1.877 123 A HA -0.160 4.145 4.320 -0.025 0.000 0.216 123 A C 2.574 180.182 177.584 0.041 0.000 1.186 123 A CA 1.715 53.717 52.037 -0.059 0.000 0.620 123 A CB -0.746 18.196 19.000 -0.096 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.443 124 S N 0.112 115.840 115.700 0.046 0.000 2.368 124 S HA -0.110 4.345 4.470 -0.025 0.000 0.225 124 S C 1.794 176.484 174.600 0.151 0.000 1.030 124 S CA 1.543 59.788 58.200 0.075 0.000 0.999 124 S CB -0.486 62.740 63.200 0.043 0.000 0.844 124 S HN 0.491 nan 8.310 nan 0.000 0.459 125 L N 1.038 122.375 121.223 0.191 0.000 2.141 125 L HA -0.114 4.211 4.340 -0.025 0.000 0.209 125 L C 2.338 179.402 176.870 0.324 0.000 1.094 125 L CA 1.207 56.228 54.840 0.302 0.000 0.763 125 L CB -0.507 41.759 42.059 0.344 0.000 0.908 125 L HN 0.238 nan 8.230 nan 0.000 0.437 126 D N 0.210 120.768 120.400 0.263 0.000 2.097 126 D HA -0.175 4.450 4.640 -0.025 0.000 0.197 126 D C 2.180 178.563 176.300 0.138 0.000 0.984 126 D CA 1.246 55.373 54.000 0.212 0.000 0.826 126 D CB 0.192 41.108 40.800 0.193 0.000 0.973 126 D HN 0.096 nan 8.370 nan 0.000 0.460 127 K N -0.773 119.701 120.400 0.123 0.000 2.097 127 K HA -0.113 4.192 4.320 -0.025 0.000 0.205 127 K C 2.015 178.671 176.600 0.093 0.000 1.050 127 K CA 0.754 57.089 56.287 0.080 0.000 0.938 127 K CB -0.274 32.267 32.500 0.069 0.000 0.718 127 K HN 0.213 nan 8.250 nan 0.000 0.442 128 F N 1.850 121.803 119.950 0.005 0.000 2.102 128 F HA -0.141 4.366 4.527 -0.033 0.000 0.298 128 F C 1.692 177.468 175.800 -0.040 0.000 1.105 128 F CA 1.320 59.305 58.000 -0.025 0.000 1.239 128 F CB -0.234 38.749 39.000 -0.028 0.000 0.991 128 F HN -0.135 nan 8.300 nan 0.000 0.474 129 L N -0.031 121.088 121.223 -0.175 0.000 2.141 129 L HA -0.121 4.204 4.340 -0.025 0.000 0.209 129 L C 2.776 179.529 176.870 -0.195 0.000 1.094 129 L CA 0.926 55.613 54.840 -0.256 0.000 0.763 129 L CB -1.185 40.885 42.059 0.018 0.000 0.908 129 L HN 0.290 nan 8.230 nan 0.000 0.437 130 A N 0.390 123.146 122.820 -0.108 0.000 1.873 130 A HA -0.201 4.104 4.320 -0.025 0.000 0.215 130 A C 2.544 180.031 177.584 -0.162 0.000 1.186 130 A CA 1.977 53.955 52.037 -0.098 0.000 0.616 130 A CB -0.637 18.335 19.000 -0.047 0.000 0.823 130 A HN 0.499 nan 8.150 nan 0.000 0.442 131 S N -0.542 115.050 115.700 -0.179 0.000 2.406 131 S HA -0.080 4.375 4.470 -0.025 0.000 0.228 131 S C 1.732 176.175 174.600 -0.263 0.000 1.020 131 S CA 1.163 59.249 58.200 -0.189 0.000 0.965 131 S CB -0.822 62.300 63.200 -0.130 0.000 0.798 131 S HN 0.206 nan 8.310 nan 0.000 0.488 132 V N 2.420 122.104 119.914 -0.384 0.000 2.332 132 V HA -0.182 3.923 4.120 -0.025 0.000 0.248 132 V C 2.846 178.754 176.094 -0.309 0.000 1.055 132 V CA 2.266 64.328 62.300 -0.396 0.000 1.038 132 V CB -1.093 30.398 31.823 -0.552 0.000 0.651 132 V HN 0.586 nan 8.190 nan 0.000 0.450 133 S N -0.708 114.814 115.700 -0.296 0.000 2.402 133 S HA -0.181 4.274 4.470 -0.025 0.000 0.229 133 S C 2.020 176.303 174.600 -0.528 0.000 1.021 133 S CA 1.738 59.694 58.200 -0.407 0.000 0.974 133 S CB -0.374 62.664 63.200 -0.271 0.000 0.800 133 S HN 0.681 nan 8.310 nan 0.000 0.484 134 T N 2.017 116.356 114.554 -0.357 0.000 2.821 134 T HA -0.025 4.310 4.350 -0.025 0.000 0.267 134 T C 1.901 176.432 174.700 -0.282 0.000 1.046 134 T CA 1.017 62.932 62.100 -0.309 0.000 1.139 134 T CB -0.286 68.456 68.868 -0.210 0.000 0.871 134 T HN 0.199 nan 8.240 nan 0.000 0.454 135 V N 1.369 121.134 119.914 -0.248 0.000 2.453 135 V HA -0.004 4.101 4.120 -0.025 0.000 0.247 135 V C 2.342 178.314 176.094 -0.203 0.000 1.048 135 V CA 1.201 63.389 62.300 -0.186 0.000 1.049 135 V CB -0.553 31.182 31.823 -0.147 0.000 0.672 135 V HN 0.450 nan 8.190 nan 0.000 0.457 136 L N 0.729 121.775 121.223 -0.295 0.000 2.362 136 L HA -0.077 4.248 4.340 -0.025 0.000 0.219 136 L C 2.141 178.850 176.870 -0.267 0.000 1.134 136 L CA 1.709 56.374 54.840 -0.291 0.000 0.807 136 L CB -0.646 41.172 42.059 -0.402 0.000 0.927 136 L HN 0.575 nan 8.230 nan 0.000 0.447 137 T N -6.785 107.492 114.554 -0.463 0.000 3.085 137 T HA 0.132 4.467 4.350 -0.025 0.000 0.264 137 T C 1.582 176.093 174.700 -0.316 0.000 1.019 137 T CA 0.008 61.730 62.100 -0.629 0.000 0.910 137 T CB 0.498 68.725 68.868 -1.068 0.000 1.059 137 T HN -0.012 nan 8.240 nan 0.000 0.542 138 S N 2.210 117.816 115.700 -0.156 0.000 2.402 138 S HA 0.023 4.478 4.470 -0.025 0.000 0.229 138 S C 1.518 176.127 174.600 0.016 0.000 1.021 138 S CA 0.728 58.881 58.200 -0.078 0.000 0.974 138 S CB -0.143 63.013 63.200 -0.072 0.000 0.800 138 S HN 0.597 nan 8.310 nan 0.000 0.484 139 K N 0.034 120.479 120.400 0.074 0.000 2.493 139 K HA 0.213 4.518 4.320 -0.025 0.000 0.207 139 K C 0.397 177.073 176.600 0.127 0.000 1.033 139 K CA -0.127 56.214 56.287 0.089 0.000 1.161 139 K CB 0.060 32.588 32.500 0.046 0.000 0.873 139 K HN 0.429 nan 8.250 nan 0.000 0.491 140 Y N 1.989 122.248 120.300 -0.068 0.000 2.242 140 Y HA -0.195 4.336 4.550 -0.032 0.000 0.291 140 Y C 1.245 177.156 175.900 0.018 0.000 1.137 140 Y CA 0.609 58.686 58.100 -0.039 0.000 1.181 140 Y CB 0.350 38.788 38.460 -0.036 0.000 0.989 140 Y HN 0.164 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.607 120.500 0.178 0.000 2.786 141 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 141 R CA 0.000 56.169 56.100 0.115 0.000 0.921 141 R CB 0.000 30.359 30.300 0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535