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 1shr_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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 3.515 124.747 121.223 0.016 0.000 2.371 2 L HA 0.653 4.981 4.340 -0.020 0.000 0.272 2 L C 0.975 177.852 176.870 0.011 0.000 1.124 2 L CA 0.057 54.912 54.840 0.025 0.000 0.816 2 L CB 1.668 43.758 42.059 0.052 0.000 1.129 2 L HN 0.911 nan 8.230 nan 0.000 0.448 3 S N 1.704 117.407 115.700 0.006 0.000 2.707 3 S HA 0.416 4.875 4.470 -0.020 0.000 0.276 3 S C -2.023 172.575 174.600 -0.004 0.000 1.179 3 S CA -1.247 56.952 58.200 -0.002 0.000 0.992 3 S CB 1.414 64.611 63.200 -0.005 0.000 1.030 3 S HN 0.363 nan 8.310 nan 0.000 0.554 4 P HA -0.031 nan 4.420 nan 0.000 0.215 4 P C 1.638 178.930 177.300 -0.013 0.000 1.153 4 P CA 1.989 65.084 63.100 -0.010 0.000 0.853 4 P CB -0.289 31.406 31.700 -0.009 0.000 0.788 5 A N -0.097 122.715 122.820 -0.013 0.000 1.908 5 A HA -0.251 4.057 4.320 -0.020 0.000 0.218 5 A C 2.022 179.595 177.584 -0.018 0.000 1.181 5 A CA 2.156 54.184 52.037 -0.015 0.000 0.627 5 A CB -1.459 17.532 19.000 -0.015 0.000 0.818 5 A HN 0.113 nan 8.150 nan 0.000 0.445 6 D N -0.147 120.245 120.400 -0.013 0.000 2.097 6 D HA -0.138 4.490 4.640 -0.020 0.000 0.195 6 D C 1.946 178.228 176.300 -0.031 0.000 0.989 6 D CA 1.573 55.566 54.000 -0.011 0.000 0.827 6 D CB -0.299 40.507 40.800 0.010 0.000 0.966 6 D HN 0.532 nan 8.370 nan 0.000 0.456 7 K N 0.060 120.441 120.400 -0.030 0.000 2.097 7 K HA -0.069 4.240 4.320 -0.020 0.000 0.206 7 K C 2.198 178.756 176.600 -0.069 0.000 1.049 7 K CA 1.199 57.452 56.287 -0.057 0.000 0.933 7 K CB -0.180 32.299 32.500 -0.035 0.000 0.717 7 K HN 0.039 nan 8.250 nan 0.000 0.442 8 T N 1.054 115.582 114.554 -0.044 0.000 2.777 8 T HA -0.096 4.242 4.350 -0.020 0.000 0.266 8 T C 1.521 176.201 174.700 -0.034 0.000 1.040 8 T CA 1.400 63.479 62.100 -0.036 0.000 1.141 8 T CB -0.329 68.525 68.868 -0.023 0.000 0.868 8 T HN 0.324 nan 8.240 nan 0.000 0.444 9 N N 0.428 119.108 118.700 -0.034 0.000 2.084 9 N HA -0.095 4.633 4.740 -0.020 0.000 0.190 9 N C 1.853 177.345 175.510 -0.030 0.000 1.030 9 N CA 0.986 54.021 53.050 -0.025 0.000 0.849 9 N CB -0.186 38.286 38.487 -0.025 0.000 1.012 9 N HN 0.111 nan 8.380 nan 0.000 0.423 10 V N 1.544 121.408 119.914 -0.085 0.000 2.358 10 V HA -0.210 3.899 4.120 -0.020 0.000 0.246 10 V C 1.996 178.022 176.094 -0.113 0.000 1.047 10 V CA 1.598 63.798 62.300 -0.166 0.000 1.035 10 V CB -0.369 31.191 31.823 -0.438 0.000 0.658 10 V HN 0.275 nan 8.190 nan 0.000 0.452 11 K N 0.288 120.625 120.400 -0.104 0.000 2.097 11 K HA -0.089 4.219 4.320 -0.020 0.000 0.205 11 K C 2.298 178.917 176.600 0.031 0.000 1.050 11 K CA 1.427 57.691 56.287 -0.038 0.000 0.938 11 K CB -0.382 32.087 32.500 -0.052 0.000 0.718 11 K HN 0.472 nan 8.250 nan 0.000 0.442 12 A N 1.503 124.334 122.820 0.018 0.000 1.898 12 A HA -0.064 4.244 4.320 -0.020 0.000 0.216 12 A C 2.368 179.990 177.584 0.062 0.000 1.181 12 A CA 1.704 53.759 52.037 0.031 0.000 0.620 12 A CB -0.619 18.391 19.000 0.017 0.000 0.819 12 A HN 0.314 nan 8.150 nan 0.000 0.442 13 A N -1.583 121.289 122.820 0.088 0.000 1.873 13 A HA -0.170 4.139 4.320 -0.020 0.000 0.215 13 A C 2.160 179.858 177.584 0.191 0.000 1.186 13 A CA 1.257 53.377 52.037 0.138 0.000 0.616 13 A CB -0.907 18.194 19.000 0.169 0.000 0.823 13 A HN 0.809 nan 8.150 nan 0.000 0.442 14 W N 0.642 121.936 121.300 -0.010 0.000 2.425 14 W HA -0.102 4.549 4.660 -0.015 0.000 0.277 14 W C 2.087 178.610 176.519 0.006 0.000 1.231 14 W CA 1.091 58.438 57.345 0.003 0.000 1.248 14 W CB -0.151 29.280 29.460 -0.050 0.000 1.117 14 W HN 0.428 nan 8.180 nan 0.000 0.568 15 G N 0.772 109.632 108.800 0.100 0.000 2.408 15 G HA2 -0.340 3.608 3.960 -0.020 0.000 0.217 15 G HA3 -0.340 3.608 3.960 -0.020 0.000 0.217 15 G C 1.388 176.265 174.900 -0.038 0.000 1.150 15 G CA 1.341 46.451 45.100 0.017 0.000 0.776 15 G HN 0.134 nan 8.290 nan 0.000 0.542 16 K N 0.545 120.937 120.400 -0.013 0.000 2.097 16 K HA 0.041 4.349 4.320 -0.020 0.000 0.205 16 K C 2.421 178.992 176.600 -0.048 0.000 1.050 16 K CA 1.095 57.376 56.287 -0.010 0.000 0.938 16 K CB -0.697 31.821 32.500 0.029 0.000 0.718 16 K HN 0.140 nan 8.250 nan 0.000 0.442 17 V N 0.415 120.251 119.914 -0.130 0.000 2.332 17 V HA -0.151 3.957 4.120 -0.020 0.000 0.248 17 V C 1.776 177.692 176.094 -0.297 0.000 1.055 17 V CA 1.692 63.848 62.300 -0.240 0.000 1.038 17 V CB -1.470 29.986 31.823 -0.612 0.000 0.651 17 V HN 0.738 nan 8.190 nan 0.000 0.450 18 G N 0.105 108.708 108.800 -0.328 0.000 2.634 18 G HA2 -0.359 3.590 3.960 -0.020 0.000 0.309 18 G HA3 -0.359 3.590 3.960 -0.020 0.000 0.309 18 G C 1.073 175.792 174.900 -0.302 0.000 1.265 18 G CA 0.721 45.670 45.100 -0.251 0.000 0.998 18 G HN 1.223 nan 8.290 nan 0.000 0.551 19 A N -1.151 121.508 122.820 -0.268 0.000 2.216 19 A HA 0.205 4.514 4.320 -0.020 0.000 0.214 19 A C 1.795 179.129 177.584 -0.417 0.000 1.160 19 A CA 2.066 53.922 52.037 -0.300 0.000 0.725 19 A CB -0.501 18.334 19.000 -0.274 0.000 0.784 19 A HN 0.783 nan 8.150 nan 0.000 0.472 20 H N -1.153 117.618 119.070 -0.498 0.000 2.548 20 H HA 0.258 4.802 4.556 -0.020 0.000 0.268 20 H C 2.293 177.064 175.328 -0.928 0.000 0.975 20 H CA 0.547 56.115 56.048 -0.799 0.000 1.195 20 H CB 0.155 29.189 29.762 -1.215 0.000 1.397 20 H HN 0.539 nan 8.280 nan 0.000 0.572 21 A N 0.603 123.077 122.820 -0.576 0.000 1.896 21 A HA -0.265 4.043 4.320 -0.020 0.000 0.220 21 A C 2.670 180.158 177.584 -0.160 0.000 1.206 21 A CA 1.991 53.765 52.037 -0.437 0.000 0.647 21 A CB -1.392 17.410 19.000 -0.329 0.000 0.828 21 A HN 0.541 nan 8.150 nan 0.000 0.455 22 G N -0.982 107.739 108.800 -0.131 0.000 2.446 22 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.217 22 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.217 22 G C 1.515 176.394 174.900 -0.035 0.000 1.168 22 G CA 1.165 46.238 45.100 -0.045 0.000 0.771 22 G HN 0.700 nan 8.290 nan 0.000 0.551 23 E N -0.628 119.506 120.200 -0.110 0.000 2.077 23 E HA -0.169 4.169 4.350 -0.020 0.000 0.193 23 E C 2.191 178.843 176.600 0.087 0.000 0.989 23 E CA 0.872 57.248 56.400 -0.040 0.000 0.800 23 E CB -0.184 29.464 29.700 -0.086 0.000 0.746 23 E HN 0.490 nan 8.360 nan 0.000 0.452 24 Y N 0.070 120.315 120.300 -0.091 0.000 2.242 24 Y HA -0.007 4.531 4.550 -0.020 0.000 0.291 24 Y C 2.512 178.414 175.900 0.003 0.000 1.137 24 Y CA 1.004 59.050 58.100 -0.091 0.000 1.181 24 Y CB -1.252 37.129 38.460 -0.132 0.000 0.989 24 Y HN 0.154 nan 8.280 nan 0.000 0.527 25 G N -0.389 108.530 108.800 0.199 0.000 2.418 25 G HA2 -0.184 3.764 3.960 -0.020 0.000 0.217 25 G HA3 -0.184 3.764 3.960 -0.020 0.000 0.217 25 G C 1.958 176.910 174.900 0.087 0.000 1.158 25 G CA 1.134 46.325 45.100 0.152 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.545 26 A N 0.552 123.422 122.820 0.083 0.000 1.930 26 A HA 0.013 4.321 4.320 -0.020 0.000 0.217 26 A C 2.140 179.758 177.584 0.056 0.000 1.175 26 A CA 1.953 54.033 52.037 0.071 0.000 0.627 26 A CB -0.399 18.641 19.000 0.067 0.000 0.815 26 A HN 0.475 nan 8.150 nan 0.000 0.443 27 E N -0.127 120.118 120.200 0.075 0.000 2.072 27 E HA -0.090 4.248 4.350 -0.020 0.000 0.191 27 E C 2.131 178.737 176.600 0.009 0.000 0.985 27 E CA 0.909 57.346 56.400 0.061 0.000 0.801 27 E CB -0.237 29.527 29.700 0.106 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.452 28 A N 1.074 123.897 122.820 0.005 0.000 1.902 28 A HA -0.165 4.144 4.320 -0.020 0.000 0.217 28 A C 2.184 179.693 177.584 -0.125 0.000 1.181 28 A CA 1.133 53.144 52.037 -0.043 0.000 0.623 28 A CB -0.663 18.332 19.000 -0.009 0.000 0.818 28 A HN 0.302 nan 8.150 nan 0.000 0.443 29 L N -1.006 120.120 121.223 -0.161 0.000 2.017 29 L HA -0.217 4.111 4.340 -0.020 0.000 0.208 29 L C 2.699 179.294 176.870 -0.458 0.000 1.073 29 L CA 1.932 56.521 54.840 -0.418 0.000 0.745 29 L CB -0.502 41.395 42.059 -0.270 0.000 0.894 29 L HN 0.574 nan 8.230 nan 0.000 0.432 30 E N 0.205 120.344 120.200 -0.102 0.000 2.077 30 E HA -0.241 4.097 4.350 -0.020 0.000 0.193 30 E C 2.358 178.964 176.600 0.010 0.000 0.989 30 E CA 1.124 57.557 56.400 0.055 0.000 0.800 30 E CB 0.115 29.859 29.700 0.074 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.452 31 R N -0.057 120.417 120.500 -0.043 0.000 2.081 31 R HA -0.122 4.206 4.340 -0.020 0.000 0.235 31 R C 2.525 178.807 176.300 -0.030 0.000 1.131 31 R CA 1.680 57.755 56.100 -0.041 0.000 0.960 31 R CB -0.294 29.974 30.300 -0.054 0.000 0.856 31 R HN 0.332 nan 8.270 nan 0.000 0.436 32 M N -0.044 119.519 119.600 -0.061 0.000 2.099 32 M HA -0.149 4.319 4.480 -0.020 0.000 0.262 32 M C 1.311 177.668 176.300 0.095 0.000 1.067 32 M CA 1.751 57.085 55.300 0.057 0.000 1.124 32 M CB -0.012 32.493 32.600 -0.159 0.000 1.353 32 M HN 0.017 nan 8.290 nan 0.000 0.410 33 F N 0.256 120.242 119.950 0.060 0.000 2.171 33 F HA -0.186 4.330 4.527 -0.019 0.000 0.300 33 F C 2.099 177.910 175.800 0.018 0.000 1.090 33 F CA 0.933 58.955 58.000 0.036 0.000 1.293 33 F CB -1.132 37.855 39.000 -0.023 0.000 1.013 33 F HN 0.199 nan 8.300 nan 0.000 0.486 34 L N -0.833 120.484 121.223 0.156 0.000 2.068 34 L HA -0.038 4.290 4.340 -0.020 0.000 0.204 34 L C 2.371 179.196 176.870 -0.075 0.000 1.076 34 L CA 1.629 56.496 54.840 0.045 0.000 0.753 34 L CB -1.207 40.864 42.059 0.019 0.000 0.910 34 L HN -0.066 nan 8.230 nan 0.000 0.439 35 S N -0.949 114.617 115.700 -0.224 0.000 2.406 35 S HA 0.028 4.487 4.470 -0.020 0.000 0.228 35 S C 0.203 174.310 174.600 -0.822 0.000 1.020 35 S CA 0.660 58.493 58.200 -0.610 0.000 0.965 35 S CB -0.179 62.447 63.200 -0.957 0.000 0.798 35 S HN 0.298 nan 8.310 nan 0.000 0.488 36 F N 0.370 120.370 119.950 0.083 0.000 2.622 36 F HA 0.402 4.919 4.527 -0.017 0.000 0.338 36 F C -2.287 173.593 175.800 0.134 0.000 1.334 36 F CA -2.506 55.550 58.000 0.094 0.000 1.179 36 F CB 0.829 39.879 39.000 0.084 0.000 1.471 36 F HN -0.074 nan 8.300 nan 0.000 0.576 37 P HA -0.229 nan 4.420 nan 0.000 0.217 37 P C 1.835 179.258 177.300 0.205 0.000 1.148 37 P CA 2.149 65.359 63.100 0.182 0.000 0.834 37 P CB -0.026 31.738 31.700 0.107 0.000 0.783 38 T N -4.069 110.613 114.554 0.214 0.000 2.881 38 T HA -0.167 4.171 4.350 -0.020 0.000 0.270 38 T C 1.703 176.562 174.700 0.265 0.000 1.068 38 T CA 1.881 64.097 62.100 0.193 0.000 1.131 38 T CB -1.834 67.136 68.868 0.171 0.000 0.871 38 T HN 0.239 nan 8.240 nan 0.000 0.479 39 T N 0.220 114.988 114.554 0.356 0.000 2.977 39 T HA 0.009 4.347 4.350 -0.020 0.000 0.271 39 T C 1.761 176.823 174.700 0.603 0.000 1.105 39 T CA 0.752 63.143 62.100 0.484 0.000 1.116 39 T CB -0.512 68.594 68.868 0.396 0.000 0.878 39 T HN 0.471 nan 8.240 nan 0.000 0.509 40 K N 1.309 121.958 120.400 0.414 0.000 2.362 40 K HA -0.039 4.269 4.320 -0.020 0.000 0.200 40 K C 2.538 179.238 176.600 0.168 0.000 1.046 40 K CA 1.457 57.854 56.287 0.183 0.000 0.952 40 K CB -0.402 32.082 32.500 -0.026 0.000 0.753 40 K HN 0.687 nan 8.250 nan 0.000 0.466 41 T N -1.915 112.725 114.554 0.144 0.000 3.007 41 T HA -0.141 4.197 4.350 -0.020 0.000 0.270 41 T C 1.516 176.161 174.700 -0.092 0.000 1.107 41 T CA 0.820 62.913 62.100 -0.012 0.000 1.118 41 T CB -0.295 68.507 68.868 -0.110 0.000 0.889 41 T HN 0.177 nan 8.240 nan 0.000 0.506 42 Y N 0.281 120.614 120.300 0.054 0.000 2.519 42 Y HA 0.355 4.894 4.550 -0.019 0.000 0.287 42 Y C 0.467 176.086 175.900 -0.469 0.000 1.128 42 Y CA -0.320 57.671 58.100 -0.182 0.000 1.282 42 Y CB 0.122 38.442 38.460 -0.233 0.000 1.027 42 Y HN 0.249 nan 8.280 nan 0.000 0.551 43 F N -0.897 119.012 119.950 -0.067 0.000 2.597 43 F HA 0.365 4.879 4.527 -0.020 0.000 0.336 43 F C -1.967 173.745 175.800 -0.146 0.000 1.432 43 F CA -2.743 55.059 58.000 -0.331 0.000 1.120 43 F CB 0.409 38.938 39.000 -0.785 0.000 1.253 43 F HN -0.106 nan 8.300 nan 0.000 0.546 44 P HA -0.217 nan 4.420 nan 0.000 0.216 44 P C 1.520 178.962 177.300 0.237 0.000 1.150 44 P CA 1.689 64.889 63.100 0.168 0.000 0.843 44 P CB -0.095 31.683 31.700 0.130 0.000 0.787 45 H N -3.258 115.912 119.070 0.167 0.000 2.547 45 H HA 0.141 4.685 4.556 -0.020 0.000 0.266 45 H C 0.303 175.807 175.328 0.293 0.000 0.988 45 H CA -0.279 55.889 56.048 0.199 0.000 1.147 45 H CB -0.999 28.875 29.762 0.186 0.000 1.365 45 H HN 0.066 nan 8.280 nan 0.000 0.589 46 F N 2.110 121.874 119.950 -0.310 0.000 2.371 46 F HA 0.179 4.695 4.527 -0.019 0.000 0.329 46 F C 0.790 176.487 175.800 -0.171 0.000 1.107 46 F CA -1.348 56.491 58.000 -0.268 0.000 1.137 46 F CB 0.963 39.784 39.000 -0.299 0.000 1.214 46 F HN -0.009 nan 8.300 nan 0.000 0.536 47 D N 3.498 123.875 120.400 -0.038 0.000 2.402 47 D HA 0.144 4.773 4.640 -0.020 0.000 0.235 47 D C 0.222 176.472 176.300 -0.083 0.000 1.226 47 D CA 0.263 54.238 54.000 -0.041 0.000 0.918 47 D CB 0.094 40.860 40.800 -0.056 0.000 1.043 47 D HN 0.489 nan 8.370 nan 0.000 0.506 48 L N 2.363 123.532 121.223 -0.090 0.000 2.769 48 L HA 0.106 4.434 4.340 -0.020 0.000 0.240 48 L C 1.737 178.572 176.870 -0.058 0.000 1.163 48 L CA -0.148 54.583 54.840 -0.182 0.000 0.962 48 L CB 0.188 41.993 42.059 -0.423 0.000 1.258 48 L HN 0.174 nan 8.230 nan 0.000 0.513 49 S N -0.798 114.942 115.700 0.067 0.000 2.515 49 S HA -0.028 4.430 4.470 -0.020 0.000 0.231 49 S C 0.289 175.034 174.600 0.241 0.000 0.987 49 S CA 0.523 58.808 58.200 0.142 0.000 0.936 49 S CB -0.306 62.988 63.200 0.158 0.000 0.766 49 S HN 0.763 nan 8.310 nan 0.000 0.528 50 H N -3.783 115.290 119.070 0.005 0.000 2.888 50 H HA 0.538 5.082 4.556 -0.019 0.000 0.267 50 H C 0.058 175.412 175.328 0.044 0.000 1.482 50 H CA -0.973 55.090 56.048 0.025 0.000 1.165 50 H CB 0.387 30.159 29.762 0.016 0.000 1.866 50 H HN -0.099 nan 8.280 nan 0.000 0.599 51 G N 1.259 110.033 108.800 -0.044 0.000 3.101 51 G HA2 0.316 4.265 3.960 -0.020 0.000 0.272 51 G HA3 0.316 4.265 3.960 -0.020 0.000 0.272 51 G C 0.118 174.862 174.900 -0.260 0.000 0.801 51 G CA 0.098 45.145 45.100 -0.088 0.000 1.978 51 G HN 0.783 nan 8.290 nan 0.000 0.591 52 S N 0.542 115.912 115.700 -0.551 0.000 2.606 52 S HA 0.448 4.907 4.470 -0.020 0.000 0.257 52 S C 1.867 176.365 174.600 -0.170 0.000 1.327 52 S CA 0.098 58.005 58.200 -0.489 0.000 0.984 52 S CB 1.383 64.287 63.200 -0.492 0.000 0.941 52 S HN 0.730 nan 8.310 nan 0.000 0.576 53 A N 0.055 122.814 122.820 -0.102 0.000 1.972 53 A HA -0.099 4.210 4.320 -0.020 0.000 0.219 53 A C 2.326 179.866 177.584 -0.073 0.000 1.169 53 A CA 1.597 53.600 52.037 -0.056 0.000 0.635 53 A CB -1.041 17.938 19.000 -0.036 0.000 0.810 53 A HN 0.907 nan 8.150 nan 0.000 0.446 54 Q N -0.633 119.084 119.800 -0.138 0.000 2.079 54 Q HA -0.106 4.223 4.340 -0.020 0.000 0.200 54 Q C 2.038 177.988 176.000 -0.084 0.000 0.974 54 Q CA 1.667 57.332 55.803 -0.230 0.000 0.840 54 Q CB -0.149 28.319 28.738 -0.450 0.000 0.898 54 Q HN 0.469 nan 8.270 nan 0.000 0.430 55 V N 0.930 120.837 119.914 -0.012 0.000 2.427 55 V HA -0.246 3.863 4.120 -0.020 0.000 0.248 55 V C 1.984 178.155 176.094 0.130 0.000 1.051 55 V CA 1.702 64.084 62.300 0.136 0.000 1.048 55 V CB -0.317 31.561 31.823 0.092 0.000 0.666 55 V HN 0.297 nan 8.190 nan 0.000 0.456 56 K N 0.174 120.606 120.400 0.053 0.000 2.057 56 K HA -0.071 4.237 4.320 -0.020 0.000 0.206 56 K C 2.259 178.896 176.600 0.062 0.000 1.050 56 K CA 1.410 57.726 56.287 0.049 0.000 0.935 56 K CB -0.603 31.907 32.500 0.017 0.000 0.715 56 K HN 0.535 nan 8.250 nan 0.000 0.439 57 G N 0.271 109.106 108.800 0.059 0.000 2.408 57 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.217 57 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.217 57 G C 1.300 176.278 174.900 0.131 0.000 1.150 57 G CA 1.019 46.160 45.100 0.068 0.000 0.776 57 G HN 0.327 nan 8.290 nan 0.000 0.542 58 H N 0.614 119.752 119.070 0.113 0.000 2.395 58 H HA 0.055 4.599 4.556 -0.020 0.000 0.299 58 H C 2.685 178.112 175.328 0.165 0.000 1.070 58 H CA 1.623 57.797 56.048 0.210 0.000 1.356 58 H CB -0.442 29.564 29.762 0.405 0.000 1.401 58 H HN 0.225 nan 8.280 nan 0.000 0.524 59 G N 0.296 109.172 108.800 0.127 0.000 2.450 59 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.220 59 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.220 59 G C 1.743 176.662 174.900 0.032 0.000 1.130 59 G CA 1.072 46.209 45.100 0.061 0.000 0.760 59 G HN 0.313 nan 8.290 nan 0.000 0.557 60 K N 1.128 121.547 120.400 0.031 0.000 2.057 60 K HA 0.020 4.328 4.320 -0.020 0.000 0.206 60 K C 2.355 178.971 176.600 0.026 0.000 1.050 60 K CA 1.307 57.611 56.287 0.028 0.000 0.935 60 K CB -0.383 32.131 32.500 0.024 0.000 0.715 60 K HN 0.293 nan 8.250 nan 0.000 0.439 61 K N -0.129 120.265 120.400 -0.010 0.000 2.057 61 K HA -0.066 4.242 4.320 -0.020 0.000 0.207 61 K C 2.013 178.601 176.600 -0.019 0.000 1.049 61 K CA 1.448 57.727 56.287 -0.014 0.000 0.931 61 K CB -0.230 32.247 32.500 -0.039 0.000 0.714 61 K HN -0.060 nan 8.250 nan 0.000 0.440 62 V N 1.622 121.485 119.914 -0.086 0.000 2.295 62 V HA -0.281 3.828 4.120 -0.020 0.000 0.246 62 V C 2.421 178.564 176.094 0.082 0.000 1.049 62 V CA 2.097 64.384 62.300 -0.022 0.000 1.024 62 V CB -0.791 31.010 31.823 -0.037 0.000 0.648 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.028 122.875 122.820 0.139 0.000 1.883 63 A HA -0.271 4.037 4.320 -0.020 0.000 0.217 63 A C 2.003 179.759 177.584 0.287 0.000 1.186 63 A CA 2.108 54.324 52.037 0.298 0.000 0.624 63 A CB -0.692 18.455 19.000 0.245 0.000 0.822 63 A HN 0.544 nan 8.150 nan 0.000 0.444 64 D N 0.030 120.533 120.400 0.172 0.000 2.144 64 D HA -0.059 4.569 4.640 -0.020 0.000 0.199 64 D C 2.194 178.577 176.300 0.138 0.000 0.984 64 D CA 1.462 55.555 54.000 0.154 0.000 0.834 64 D CB -0.407 40.453 40.800 0.100 0.000 0.955 64 D HN 0.445 nan 8.370 nan 0.000 0.465 65 A N 0.621 123.503 122.820 0.104 0.000 1.898 65 A HA -0.096 4.212 4.320 -0.020 0.000 0.216 65 A C 2.390 180.010 177.584 0.060 0.000 1.181 65 A CA 0.784 52.869 52.037 0.078 0.000 0.620 65 A CB -0.703 18.332 19.000 0.058 0.000 0.819 65 A HN 0.195 nan 8.150 nan 0.000 0.442 66 L N -0.779 120.465 121.223 0.035 0.000 2.093 66 L HA -0.150 4.179 4.340 -0.020 0.000 0.208 66 L C 2.760 179.539 176.870 -0.152 0.000 1.085 66 L CA 1.689 56.470 54.840 -0.098 0.000 0.755 66 L CB -0.886 40.996 42.059 -0.295 0.000 0.904 66 L HN 0.335 nan 8.230 nan 0.000 0.435 67 T N -0.628 113.974 114.554 0.080 0.000 2.720 67 T HA -0.205 4.133 4.350 -0.020 0.000 0.268 67 T C 1.687 176.459 174.700 0.119 0.000 1.037 67 T CA 1.829 64.058 62.100 0.216 0.000 1.144 67 T CB -0.305 68.800 68.868 0.394 0.000 0.864 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.124 119.905 118.700 0.136 0.000 2.188 68 N HA 0.012 4.740 4.740 -0.020 0.000 0.184 68 N C 1.865 177.494 175.510 0.198 0.000 1.018 68 N CA 1.278 54.439 53.050 0.185 0.000 0.858 68 N CB -0.364 38.221 38.487 0.162 0.000 0.989 68 N HN 0.348 nan 8.380 nan 0.000 0.426 69 A N -0.230 122.677 122.820 0.145 0.000 1.930 69 A HA -0.018 4.290 4.320 -0.020 0.000 0.217 69 A C 2.355 180.082 177.584 0.238 0.000 1.175 69 A CA 1.265 53.419 52.037 0.194 0.000 0.627 69 A CB -0.728 18.363 19.000 0.152 0.000 0.815 69 A HN 0.171 nan 8.150 nan 0.000 0.443 70 V N -0.168 119.790 119.914 0.074 0.000 2.307 70 V HA -0.230 3.879 4.120 -0.020 0.000 0.245 70 V C 3.056 179.076 176.094 -0.123 0.000 1.045 70 V CA 1.911 64.091 62.300 -0.201 0.000 1.024 70 V CB -1.121 30.481 31.823 -0.368 0.000 0.651 70 V HN 0.600 nan 8.190 nan 0.000 0.449 71 A N -0.662 122.094 122.820 -0.108 0.000 1.933 71 A HA -0.189 4.119 4.320 -0.020 0.000 0.218 71 A C 1.464 178.740 177.584 -0.512 0.000 1.175 71 A CA 1.646 53.509 52.037 -0.289 0.000 0.628 71 A CB -0.545 18.268 19.000 -0.312 0.000 0.814 71 A HN 0.755 nan 8.150 nan 0.000 0.444 72 H N -1.777 117.315 119.070 0.038 0.000 2.505 72 H HA 0.344 4.887 4.556 -0.022 0.000 0.260 72 H C 0.923 176.280 175.328 0.049 0.000 1.232 72 H CA 0.088 56.158 56.048 0.036 0.000 0.991 72 H CB 0.646 30.429 29.762 0.034 0.000 1.729 72 H HN 0.123 nan 8.280 nan 0.000 0.561 73 V N 0.141 120.107 119.914 0.086 0.000 2.688 73 V HA -0.209 3.899 4.120 -0.020 0.000 0.256 73 V C 0.947 177.091 176.094 0.084 0.000 1.084 73 V CA 2.035 64.409 62.300 0.123 0.000 1.103 73 V CB 0.066 31.943 31.823 0.090 0.000 0.688 73 V HN 0.586 nan 8.190 nan 0.000 0.480 74 D N -0.562 119.876 120.400 0.062 0.000 2.340 74 D HA 0.107 4.735 4.640 -0.020 0.000 0.217 74 D C 0.403 176.726 176.300 0.038 0.000 1.081 74 D CA 0.506 54.530 54.000 0.040 0.000 0.842 74 D CB 0.477 41.294 40.800 0.028 0.000 0.934 74 D HN 0.590 nan 8.370 nan 0.000 0.511 75 D N -0.374 120.064 120.400 0.063 0.000 2.865 75 D HA 0.145 4.773 4.640 -0.020 0.000 0.347 75 D C 1.458 177.779 176.300 0.035 0.000 1.498 75 D CA -0.038 53.988 54.000 0.043 0.000 0.787 75 D CB 0.189 41.028 40.800 0.065 0.000 1.190 75 D HN -0.176 nan 8.370 nan 0.000 0.445 76 M N -0.055 119.555 119.600 0.017 0.000 2.132 76 M HA 0.023 4.491 4.480 -0.020 0.000 0.263 76 M C -0.814 175.468 176.300 -0.030 0.000 1.065 76 M CA 1.506 56.808 55.300 0.003 0.000 1.122 76 M CB -1.171 31.415 32.600 -0.024 0.000 1.365 76 M HN 0.068 nan 8.290 nan 0.000 0.411 77 P HA -0.143 nan 4.420 nan 0.000 0.215 77 P C 0.911 178.235 177.300 0.040 0.000 1.157 77 P CA 1.313 64.272 63.100 -0.236 0.000 0.874 77 P CB -0.190 31.215 31.700 -0.492 0.000 0.790 78 N N -0.797 117.916 118.700 0.023 0.000 2.135 78 N HA -0.073 4.655 4.740 -0.020 0.000 0.186 78 N C 1.755 177.294 175.510 0.048 0.000 1.027 78 N CA 1.495 54.583 53.050 0.063 0.000 0.849 78 N CB -1.013 37.486 38.487 0.021 0.000 1.002 78 N HN 0.032 nan 8.380 nan 0.000 0.425 79 A N 0.981 123.813 122.820 0.020 0.000 1.933 79 A HA -0.025 4.283 4.320 -0.020 0.000 0.218 79 A C 1.842 179.451 177.584 0.041 0.000 1.175 79 A CA 1.009 53.047 52.037 0.001 0.000 0.628 79 A CB -0.428 18.579 19.000 0.011 0.000 0.814 79 A HN 0.259 nan 8.150 nan 0.000 0.444 80 L N 0.402 121.668 121.223 0.072 0.000 2.818 80 L HA 0.070 4.398 4.340 -0.020 0.000 0.243 80 L C 2.098 179.049 176.870 0.135 0.000 1.185 80 L CA 0.520 55.414 54.840 0.089 0.000 0.988 80 L CB -0.027 42.071 42.059 0.066 0.000 1.292 80 L HN 0.466 nan 8.230 nan 0.000 0.519 81 S N 0.792 116.582 115.700 0.149 0.000 2.387 81 S HA -0.278 4.181 4.470 -0.020 0.000 0.230 81 S C 2.161 176.780 174.600 0.032 0.000 1.035 81 S CA 1.243 59.518 58.200 0.124 0.000 1.014 81 S CB -0.269 62.989 63.200 0.097 0.000 0.836 81 S HN 0.433 nan 8.310 nan 0.000 0.466 82 A N 1.796 124.643 122.820 0.044 0.000 1.969 82 A HA 0.206 4.515 4.320 -0.020 0.000 0.218 82 A C 2.310 179.946 177.584 0.087 0.000 1.169 82 A CA 1.269 53.328 52.037 0.037 0.000 0.635 82 A CB -0.723 18.303 19.000 0.043 0.000 0.810 82 A HN 0.560 nan 8.150 nan 0.000 0.445 83 L N -0.816 120.487 121.223 0.134 0.000 2.217 83 L HA -0.078 4.250 4.340 -0.020 0.000 0.211 83 L C 2.813 179.865 176.870 0.303 0.000 1.107 83 L CA 1.225 56.213 54.840 0.247 0.000 0.783 83 L CB -0.351 41.816 42.059 0.180 0.000 0.919 83 L HN 0.512 nan 8.230 nan 0.000 0.442 84 S N -0.147 115.655 115.700 0.170 0.000 2.371 84 S HA -0.172 4.286 4.470 -0.020 0.000 0.224 84 S C 1.612 176.314 174.600 0.171 0.000 1.029 84 S CA 1.213 59.501 58.200 0.146 0.000 0.978 84 S CB -0.112 63.114 63.200 0.044 0.000 0.833 84 S HN 0.370 nan 8.310 nan 0.000 0.466 85 D N 1.224 121.658 120.400 0.057 0.000 2.104 85 D HA -0.105 4.523 4.640 -0.020 0.000 0.194 85 D C 1.899 178.257 176.300 0.096 0.000 0.994 85 D CA 1.141 55.133 54.000 -0.014 0.000 0.830 85 D CB -0.522 40.196 40.800 -0.137 0.000 0.959 85 D HN 0.386 nan 8.370 nan 0.000 0.452 86 L N 0.290 121.570 121.223 0.094 0.000 2.023 86 L HA -0.124 4.204 4.340 -0.020 0.000 0.205 86 L C 2.029 178.888 176.870 -0.019 0.000 1.073 86 L CA 1.928 56.780 54.840 0.021 0.000 0.745 86 L CB -0.645 41.401 42.059 -0.022 0.000 0.900 86 L HN 0.006 nan 8.230 nan 0.000 0.435 87 H N -0.955 118.184 119.070 0.115 0.000 2.403 87 H HA 0.196 4.741 4.556 -0.019 0.000 0.298 87 H C 1.987 177.373 175.328 0.096 0.000 1.059 87 H CA 1.271 57.401 56.048 0.138 0.000 1.363 87 H CB -0.173 29.738 29.762 0.248 0.000 1.410 87 H HN 0.484 nan 8.280 nan 0.000 0.528 88 A N -0.252 122.675 122.820 0.179 0.000 1.924 88 A HA -0.007 4.301 4.320 -0.020 0.000 0.211 88 A C 1.536 179.081 177.584 -0.064 0.000 1.198 88 A CA 0.795 52.847 52.037 0.025 0.000 0.657 88 A CB -0.208 18.761 19.000 -0.051 0.000 0.852 88 A HN 0.366 nan 8.150 nan 0.000 0.454 89 H N -0.599 118.467 119.070 -0.007 0.000 2.355 89 H HA 0.120 4.663 4.556 -0.021 0.000 0.303 89 H C 2.033 177.354 175.328 -0.013 0.000 1.061 89 H CA 1.682 57.718 56.048 -0.021 0.000 1.368 89 H CB 0.135 29.871 29.762 -0.044 0.000 1.412 89 H HN 0.453 nan 8.280 nan 0.000 0.523 90 K N 0.576 121.044 120.400 0.114 0.000 2.063 90 K HA 0.044 4.353 4.320 -0.020 0.000 0.204 90 K C 1.729 178.343 176.600 0.023 0.000 1.039 90 K CA 0.594 56.908 56.287 0.045 0.000 0.957 90 K CB 0.067 32.575 32.500 0.014 0.000 0.764 90 K HN 0.144 nan 8.250 nan 0.000 0.447 91 L N 0.654 121.886 121.223 0.016 0.000 2.240 91 L HA 0.099 4.427 4.340 -0.020 0.000 0.211 91 L C 0.434 177.372 176.870 0.113 0.000 1.106 91 L CA 0.316 55.178 54.840 0.038 0.000 0.793 91 L CB -0.218 41.827 42.059 -0.023 0.000 0.927 91 L HN 0.240 nan 8.230 nan 0.000 0.446 92 R N -0.008 120.550 120.500 0.097 0.000 3.333 92 R HA -0.138 4.191 4.340 -0.020 0.000 0.256 92 R C -0.430 175.985 176.300 0.191 0.000 1.010 92 R CA -0.157 56.005 56.100 0.103 0.000 0.680 92 R CB -2.199 28.140 30.300 0.064 0.000 1.102 92 R HN 0.084 nan 8.270 nan 0.000 0.440 93 V N 1.322 121.365 119.914 0.216 0.000 2.540 93 V HA -0.045 4.063 4.120 -0.020 0.000 0.297 93 V C 1.184 177.409 176.094 0.219 0.000 1.024 93 V CA 0.153 62.569 62.300 0.194 0.000 1.105 93 V CB 0.930 32.823 31.823 0.116 0.000 0.938 93 V HN 0.196 nan 8.190 nan 0.000 0.482 94 D N 6.838 127.383 120.400 0.242 0.000 2.425 94 D HA 0.084 4.712 4.640 -0.020 0.000 0.247 94 D C -1.504 174.906 176.300 0.184 0.000 1.147 94 D CA -1.569 52.539 54.000 0.181 0.000 0.879 94 D CB 1.903 42.816 40.800 0.188 0.000 1.179 94 D HN 0.247 nan 8.370 nan 0.000 0.456 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 1.559 178.944 177.300 0.141 0.000 1.148 95 P CA 0.474 63.635 63.100 0.102 0.000 0.834 95 P CB 0.249 31.942 31.700 -0.012 0.000 0.783 96 V N -0.026 119.939 119.914 0.085 0.000 2.392 96 V HA -0.324 3.785 4.120 -0.020 0.000 0.249 96 V C 1.629 177.731 176.094 0.012 0.000 1.059 96 V CA 2.362 64.682 62.300 0.033 0.000 1.051 96 V CB -1.235 30.598 31.823 0.016 0.000 0.658 96 V HN 0.131 nan 8.190 nan 0.000 0.455 97 N N -0.650 118.075 118.700 0.041 0.000 2.289 97 N HA -0.117 4.611 4.740 -0.020 0.000 0.184 97 N C 1.548 176.981 175.510 -0.128 0.000 1.016 97 N CA 1.611 54.621 53.050 -0.067 0.000 0.872 97 N CB -0.280 38.126 38.487 -0.136 0.000 0.973 97 N HN 0.547 nan 8.380 nan 0.000 0.433 98 F N 1.216 121.108 119.950 -0.098 0.000 2.259 98 F HA 0.039 4.558 4.527 -0.014 0.000 0.298 98 F C 2.025 177.775 175.800 -0.083 0.000 1.088 98 F CA 0.856 58.800 58.000 -0.093 0.000 1.358 98 F CB -0.010 38.932 39.000 -0.098 0.000 1.040 98 F HN -0.079 nan 8.300 nan 0.000 0.505 99 K N 0.131 120.579 120.400 0.080 0.000 2.097 99 K HA -0.093 4.215 4.320 -0.020 0.000 0.205 99 K C 2.000 178.575 176.600 -0.043 0.000 1.050 99 K CA 1.082 57.378 56.287 0.015 0.000 0.938 99 K CB -0.309 32.178 32.500 -0.022 0.000 0.718 99 K HN 0.273 nan 8.250 nan 0.000 0.442 100 L N 0.511 121.639 121.223 -0.158 0.000 2.027 100 L HA -0.182 4.147 4.340 -0.020 0.000 0.206 100 L C 2.407 179.225 176.870 -0.088 0.000 1.074 100 L CA 0.617 55.279 54.840 -0.298 0.000 0.745 100 L CB -0.449 41.283 42.059 -0.546 0.000 0.898 100 L HN 0.164 nan 8.230 nan 0.000 0.433 101 L N -0.555 120.603 121.223 -0.108 0.000 2.056 101 L HA -0.144 4.184 4.340 -0.020 0.000 0.207 101 L C 2.597 179.451 176.870 -0.025 0.000 1.078 101 L CA 1.696 56.478 54.840 -0.097 0.000 0.749 101 L CB -0.532 41.410 42.059 -0.195 0.000 0.901 101 L HN 0.071 nan 8.230 nan 0.000 0.433 102 S N -1.234 114.472 115.700 0.011 0.000 2.359 102 S HA -0.284 4.175 4.470 -0.020 0.000 0.224 102 S C 1.962 176.623 174.600 0.102 0.000 1.035 102 S CA 1.510 59.746 58.200 0.061 0.000 1.018 102 S CB -0.631 62.617 63.200 0.079 0.000 0.876 102 S HN 0.769 nan 8.310 nan 0.000 0.448 103 H N 0.530 119.619 119.070 0.031 0.000 2.353 103 H HA -0.044 4.500 4.556 -0.020 0.000 0.300 103 H C 2.059 177.422 175.328 0.058 0.000 1.090 103 H CA 1.665 57.750 56.048 0.060 0.000 1.327 103 H CB -0.774 29.021 29.762 0.056 0.000 1.383 103 H HN 0.369 nan 8.280 nan 0.000 0.508 104 C N -0.046 119.201 119.300 -0.088 0.000 2.432 104 C HA -0.016 4.433 4.460 -0.020 0.000 0.280 104 C C 2.770 177.682 174.990 -0.130 0.000 1.353 104 C CA 0.690 59.620 59.018 -0.146 0.000 1.766 104 C CB -1.170 26.560 27.740 -0.018 0.000 1.924 104 C HN 0.617 nan 8.230 nan 0.000 0.509 105 L N 0.464 121.653 121.223 -0.055 0.000 2.072 105 L HA 0.020 4.348 4.340 -0.020 0.000 0.205 105 L C 2.242 179.082 176.870 -0.050 0.000 1.079 105 L CA 1.752 56.591 54.840 -0.002 0.000 0.752 105 L CB -0.712 41.399 42.059 0.087 0.000 0.906 105 L HN 0.275 nan 8.230 nan 0.000 0.436 106 L N -1.721 119.468 121.223 -0.056 0.000 2.083 106 L HA -0.191 4.137 4.340 -0.020 0.000 0.209 106 L C 2.433 179.053 176.870 -0.417 0.000 1.083 106 L CA 0.919 55.693 54.840 -0.111 0.000 0.752 106 L CB -0.665 41.425 42.059 0.053 0.000 0.899 106 L HN 0.103 nan 8.230 nan 0.000 0.433 107 V N -0.484 119.204 119.914 -0.375 0.000 2.343 107 V HA -0.273 3.836 4.120 -0.020 0.000 0.247 107 V C 2.549 178.420 176.094 -0.372 0.000 1.051 107 V CA 2.304 64.367 62.300 -0.394 0.000 1.036 107 V CB -0.664 30.939 31.823 -0.367 0.000 0.654 107 V HN 0.487 nan 8.190 nan 0.000 0.451 108 T N 0.398 114.779 114.554 -0.290 0.000 2.737 108 T HA -0.108 4.230 4.350 -0.020 0.000 0.265 108 T C 1.888 176.373 174.700 -0.360 0.000 1.038 108 T CA 1.470 63.426 62.100 -0.240 0.000 1.144 108 T CB -0.277 68.501 68.868 -0.149 0.000 0.866 108 T HN 0.297 nan 8.240 nan 0.000 0.434 109 L N 0.751 121.722 121.223 -0.419 0.000 2.083 109 L HA -0.082 4.247 4.340 -0.020 0.000 0.209 109 L C 3.056 179.567 176.870 -0.598 0.000 1.083 109 L CA 1.176 55.747 54.840 -0.449 0.000 0.752 109 L CB -0.695 41.241 42.059 -0.205 0.000 0.899 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 A N 0.094 122.323 122.820 -0.984 0.000 1.902 110 A HA -0.149 4.159 4.320 -0.020 0.000 0.217 110 A C 2.522 179.840 177.584 -0.443 0.000 1.181 110 A CA 1.688 53.162 52.037 -0.938 0.000 0.623 110 A CB -0.658 17.749 19.000 -0.988 0.000 0.818 110 A HN 0.394 nan 8.150 nan 0.000 0.443 111 A N -1.618 120.950 122.820 -0.419 0.000 1.969 111 A HA -0.146 4.163 4.320 -0.020 0.000 0.218 111 A C 2.033 179.356 177.584 -0.435 0.000 1.169 111 A CA 1.522 53.327 52.037 -0.386 0.000 0.635 111 A CB -0.694 18.052 19.000 -0.423 0.000 0.810 111 A HN 0.684 nan 8.150 nan 0.000 0.445 112 H N -1.510 117.349 119.070 -0.353 0.000 2.516 112 H HA 0.280 4.824 4.556 -0.020 0.000 0.284 112 H C 0.045 175.248 175.328 -0.208 0.000 0.999 112 H CA 0.623 56.482 56.048 -0.315 0.000 1.303 112 H CB 0.291 29.714 29.762 -0.565 0.000 1.452 112 H HN 0.307 nan 8.280 nan 0.000 0.530 113 L N 1.968 123.140 121.223 -0.084 0.000 2.679 113 L HA 0.220 4.548 4.340 -0.020 0.000 0.238 113 L C -1.903 174.982 176.870 0.026 0.000 1.330 113 L CA -1.460 53.376 54.840 -0.008 0.000 0.935 113 L CB 1.604 43.686 42.059 0.038 0.000 1.243 113 L HN -0.084 nan 8.230 nan 0.000 0.484 114 P HA -0.235 nan 4.420 nan 0.000 0.215 114 P C 1.572 178.918 177.300 0.078 0.000 1.157 114 P CA 1.599 64.716 63.100 0.028 0.000 0.874 114 P CB 0.421 32.117 31.700 -0.005 0.000 0.790 115 A N -0.708 122.147 122.820 0.058 0.000 1.968 115 A HA -0.145 4.164 4.320 -0.020 0.000 0.217 115 A C 1.989 179.617 177.584 0.074 0.000 1.169 115 A CA 1.454 53.525 52.037 0.058 0.000 0.638 115 A CB -0.961 18.061 19.000 0.037 0.000 0.812 115 A HN 0.096 nan 8.150 nan 0.000 0.446 116 E N -1.199 119.057 120.200 0.094 0.000 2.299 116 E HA 0.060 4.398 4.350 -0.020 0.000 0.193 116 E C 0.296 176.984 176.600 0.147 0.000 0.998 116 E CA 0.144 56.606 56.400 0.103 0.000 0.851 116 E CB -0.211 29.551 29.700 0.104 0.000 0.795 116 E HN 0.520 nan 8.360 nan 0.000 0.492 117 F N 2.682 122.640 119.950 0.013 0.000 2.666 117 F HA 0.090 4.605 4.527 -0.019 0.000 0.362 117 F C 0.459 176.286 175.800 0.044 0.000 1.190 117 F CA -0.455 57.555 58.000 0.018 0.000 1.328 117 F CB -0.731 38.254 39.000 -0.026 0.000 1.682 117 F HN -0.183 nan 8.300 nan 0.000 0.623 118 T N 0.274 114.782 114.554 -0.076 0.000 2.766 118 T HA 0.203 4.541 4.350 -0.020 0.000 0.295 118 T C -1.535 173.070 174.700 -0.157 0.000 1.024 118 T CA -1.402 60.656 62.100 -0.069 0.000 1.018 118 T CB 1.078 69.922 68.868 -0.039 0.000 1.002 118 T HN 0.097 nan 8.240 nan 0.000 0.532 119 P HA 0.000 nan 4.420 nan 0.000 0.215 119 P C 1.667 178.893 177.300 -0.124 0.000 1.153 119 P CA 1.490 64.537 63.100 -0.089 0.000 0.853 119 P CB -0.320 31.349 31.700 -0.051 0.000 0.788 120 A N -0.737 122.027 122.820 -0.093 0.000 1.898 120 A HA -0.141 4.167 4.320 -0.020 0.000 0.216 120 A C 2.326 179.857 177.584 -0.087 0.000 1.181 120 A CA 1.681 53.671 52.037 -0.079 0.000 0.620 120 A CB -1.639 17.330 19.000 -0.052 0.000 0.819 120 A HN 0.022 nan 8.150 nan 0.000 0.442 121 V N -0.458 119.388 119.914 -0.114 0.000 2.358 121 V HA -0.278 3.831 4.120 -0.020 0.000 0.246 121 V C 2.410 178.411 176.094 -0.155 0.000 1.047 121 V CA 2.216 64.449 62.300 -0.111 0.000 1.035 121 V CB -1.015 30.747 31.823 -0.102 0.000 0.658 121 V HN 0.862 nan 8.190 nan 0.000 0.452 122 H N 0.237 118.993 119.070 -0.522 0.000 2.319 122 H HA -0.201 4.343 4.556 -0.020 0.000 0.299 122 H C 2.256 177.473 175.328 -0.185 0.000 1.092 122 H CA 1.527 57.205 56.048 -0.616 0.000 1.302 122 H CB 0.086 29.369 29.762 -0.797 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.242 123.003 122.820 -0.098 0.000 1.877 123 A HA -0.181 4.127 4.320 -0.020 0.000 0.216 123 A C 2.609 180.194 177.584 0.002 0.000 1.186 123 A CA 1.880 53.861 52.037 -0.094 0.000 0.620 123 A CB -0.822 18.110 19.000 -0.114 0.000 0.822 123 A HN 0.521 nan 8.150 nan 0.000 0.443 124 S N -0.098 115.606 115.700 0.005 0.000 2.368 124 S HA -0.080 4.378 4.470 -0.020 0.000 0.225 124 S C 1.827 176.490 174.600 0.104 0.000 1.030 124 S CA 1.414 59.635 58.200 0.036 0.000 0.999 124 S CB -0.467 62.736 63.200 0.004 0.000 0.844 124 S HN 0.482 nan 8.310 nan 0.000 0.459 125 L N 1.106 122.404 121.223 0.124 0.000 2.083 125 L HA -0.169 4.159 4.340 -0.020 0.000 0.209 125 L C 2.377 179.402 176.870 0.258 0.000 1.083 125 L CA 1.460 56.432 54.840 0.220 0.000 0.752 125 L CB -0.524 41.682 42.059 0.246 0.000 0.899 125 L HN 0.287 nan 8.230 nan 0.000 0.433 126 D N 0.020 120.553 120.400 0.221 0.000 2.097 126 D HA -0.194 4.434 4.640 -0.020 0.000 0.195 126 D C 2.174 178.546 176.300 0.120 0.000 0.989 126 D CA 1.327 55.439 54.000 0.187 0.000 0.827 126 D CB 0.186 41.092 40.800 0.176 0.000 0.966 126 D HN 0.104 nan 8.370 nan 0.000 0.456 127 K N -0.786 119.676 120.400 0.104 0.000 2.097 127 K HA -0.116 4.192 4.320 -0.020 0.000 0.206 127 K C 2.020 178.672 176.600 0.087 0.000 1.049 127 K CA 0.861 57.190 56.287 0.070 0.000 0.933 127 K CB -0.317 32.218 32.500 0.057 0.000 0.717 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.917 121.861 119.950 -0.009 0.000 2.102 128 F HA -0.163 4.351 4.527 -0.022 0.000 0.298 128 F C 1.680 177.459 175.800 -0.036 0.000 1.105 128 F CA 1.361 59.341 58.000 -0.032 0.000 1.239 128 F CB -0.247 38.726 39.000 -0.044 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.151 120.993 121.223 -0.131 0.000 2.141 129 L HA -0.134 4.194 4.340 -0.020 0.000 0.209 129 L C 2.760 179.529 176.870 -0.169 0.000 1.094 129 L CA 0.966 55.673 54.840 -0.222 0.000 0.763 129 L CB -1.120 40.939 42.059 -0.000 0.000 0.908 129 L HN 0.274 nan 8.230 nan 0.000 0.437 130 A N -0.747 122.018 122.820 -0.091 0.000 1.898 130 A HA -0.162 4.147 4.320 -0.020 0.000 0.216 130 A C 2.513 180.014 177.584 -0.139 0.000 1.181 130 A CA 1.917 53.906 52.037 -0.079 0.000 0.620 130 A CB -0.481 18.497 19.000 -0.036 0.000 0.819 130 A HN 0.333 nan 8.150 nan 0.000 0.442 131 S N -0.465 115.135 115.700 -0.166 0.000 2.368 131 S HA -0.107 4.351 4.470 -0.020 0.000 0.224 131 S C 1.889 176.339 174.600 -0.249 0.000 1.029 131 S CA 1.336 59.429 58.200 -0.179 0.000 0.988 131 S CB -0.364 62.754 63.200 -0.137 0.000 0.838 131 S HN 0.335 nan 8.310 nan 0.000 0.462 132 V N 1.661 121.349 119.914 -0.376 0.000 2.343 132 V HA -0.153 3.956 4.120 -0.020 0.000 0.247 132 V C 2.378 178.314 176.094 -0.264 0.000 1.051 132 V CA 1.843 63.924 62.300 -0.364 0.000 1.036 132 V CB -0.859 30.652 31.823 -0.521 0.000 0.654 132 V HN 0.423 nan 8.190 nan 0.000 0.451 133 S N -0.419 115.135 115.700 -0.243 0.000 2.368 133 S HA -0.199 4.259 4.470 -0.020 0.000 0.225 133 S C 2.082 176.391 174.600 -0.484 0.000 1.030 133 S CA 1.903 59.877 58.200 -0.377 0.000 0.999 133 S CB -0.411 62.684 63.200 -0.175 0.000 0.844 133 S HN 0.674 nan 8.310 nan 0.000 0.459 134 T N 2.132 116.512 114.554 -0.290 0.000 2.746 134 T HA -0.053 4.286 4.350 -0.020 0.000 0.267 134 T C 1.948 176.533 174.700 -0.192 0.000 1.039 134 T CA 1.167 63.131 62.100 -0.227 0.000 1.142 134 T CB -0.392 68.381 68.868 -0.158 0.000 0.866 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.254 121.063 119.914 -0.176 0.000 2.295 135 V HA -0.105 4.004 4.120 -0.020 0.000 0.246 135 V C 2.360 178.457 176.094 0.006 0.000 1.049 135 V CA 1.369 63.623 62.300 -0.076 0.000 1.024 135 V CB -0.579 31.191 31.823 -0.089 0.000 0.648 135 V HN 0.329 nan 8.190 nan 0.000 0.447 136 L N 0.744 121.872 121.223 -0.158 0.000 2.362 136 L HA -0.077 4.251 4.340 -0.020 0.000 0.219 136 L C 2.333 179.085 176.870 -0.196 0.000 1.134 136 L CA 2.233 56.978 54.840 -0.159 0.000 0.807 136 L CB -0.987 40.913 42.059 -0.266 0.000 0.927 136 L HN 0.639 nan 8.230 nan 0.000 0.447 137 T N -6.267 108.083 114.554 -0.340 0.000 3.069 137 T HA 0.210 4.548 4.350 -0.020 0.000 0.252 137 T C 0.821 175.451 174.700 -0.117 0.000 1.053 137 T CA -0.184 61.758 62.100 -0.263 0.000 0.964 137 T CB 0.039 68.667 68.868 -0.399 0.000 1.005 137 T HN 0.033 nan 8.240 nan 0.000 0.532 138 S N 1.529 117.211 115.700 -0.030 0.000 2.541 138 S HA 0.462 4.921 4.470 -0.020 0.000 0.283 138 S C -0.314 174.339 174.600 0.088 0.000 1.196 138 S CA -0.831 57.403 58.200 0.058 0.000 1.062 138 S CB 1.266 64.551 63.200 0.141 0.000 1.009 138 S HN 0.313 nan 8.310 nan 0.000 0.502 139 K N 2.644 123.038 120.400 -0.010 0.000 2.281 139 K HA 0.248 4.556 4.320 -0.020 0.000 0.272 139 K C -0.790 175.857 176.600 0.078 0.000 1.048 139 K CA -0.279 55.940 56.287 -0.113 0.000 0.898 139 K CB 0.545 32.858 32.500 -0.312 0.000 1.128 139 K HN 0.809 nan 8.250 nan 0.000 0.460 140 Y N 0.314 120.679 120.300 0.107 0.000 2.719 140 Y HA 0.357 4.903 4.550 -0.007 0.000 0.251 140 Y C 0.205 176.144 175.900 0.064 0.000 1.159 140 Y CA -1.047 57.089 58.100 0.059 0.000 1.166 140 Y CB 0.081 38.556 38.460 0.025 0.000 1.219 140 Y HN 0.190 nan 8.280 nan 0.000 0.551 141 R N 0.000 120.484 120.500 -0.026 0.000 2.786 141 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 141 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 141 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535