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 1gsw_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAEGDITSRD DATA SEQUENCE PKQVIGKNFF KDVAPCTDSP EFYGKFKEGV ASGNLNTMFE YTFDYQMTPT DATA SEQUENCE KVKVHMKKAL SGDSYWVFVK RV 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.137 176.094 0.071 0.000 1.182 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.825 31.823 0.004 0.000 1.184 5 A N 3.602 126.423 122.820 0.001 0.000 2.564 5 A HA 0.950 5.286 4.320 0.028 0.000 0.288 5 A C -1.103 176.260 177.584 -0.368 0.000 1.164 5 A CA -0.783 51.270 52.037 0.027 0.000 0.712 5 A CB 1.387 20.405 19.000 0.030 0.000 1.303 5 A HN 1.086 nan 8.150 nan 0.000 0.418 6 F N 1.202 120.763 119.950 -0.648 0.000 2.578 6 F HA 0.418 4.964 4.527 0.033 0.000 0.376 6 F C 1.414 176.941 175.800 -0.455 0.000 1.085 6 F CA 1.763 59.248 58.000 -0.858 0.000 1.260 6 F CB 0.369 39.056 39.000 -0.522 0.000 1.095 6 F HN 1.551 nan 8.300 nan 0.000 0.573 7 G N 2.873 111.225 108.800 -0.747 0.000 2.176 7 G HA2 -0.270 3.707 3.960 0.028 0.000 0.253 7 G HA3 -0.270 3.707 3.960 0.028 0.000 0.253 7 G C 0.361 175.068 174.900 -0.322 0.000 0.979 7 G CA 0.099 44.887 45.100 -0.519 0.000 0.641 7 G HN 0.840 nan 8.290 nan 0.000 0.530 8 S N 1.131 116.654 115.700 -0.296 0.000 2.546 8 S HA 0.297 4.784 4.470 0.028 0.000 0.290 8 S C 1.643 176.160 174.600 -0.138 0.000 1.290 8 S CA 0.629 58.716 58.200 -0.187 0.000 1.069 8 S CB 0.961 64.052 63.200 -0.182 0.000 0.846 8 S HN 0.716 nan 8.310 nan 0.000 0.495 9 E N 2.246 122.391 120.200 -0.092 0.000 2.209 9 E HA -0.211 4.156 4.350 0.028 0.000 0.196 9 E C 0.379 176.960 176.600 -0.031 0.000 0.993 9 E CA 1.396 57.765 56.400 -0.052 0.000 0.819 9 E CB -0.164 29.511 29.700 -0.041 0.000 0.745 9 E HN 0.740 nan 8.360 nan 0.000 0.477 10 D N 0.562 120.933 120.400 -0.049 0.000 2.696 10 D HA 0.058 4.715 4.640 0.028 0.000 0.269 10 D C 1.353 177.613 176.300 -0.066 0.000 1.319 10 D CA -0.447 53.531 54.000 -0.037 0.000 0.826 10 D CB -0.227 40.556 40.800 -0.030 0.000 1.086 10 D HN 0.282 nan 8.370 nan 0.000 0.481 11 I N 1.590 122.091 120.570 -0.114 0.000 2.264 11 I HA -0.303 3.883 4.170 0.028 0.000 0.248 11 I C 2.377 178.393 176.117 -0.169 0.000 1.111 11 I CA 1.621 62.791 61.300 -0.217 0.000 1.382 11 I CB 0.195 37.928 38.000 -0.446 0.000 1.060 11 I HN 0.016 nan 8.210 nan 0.000 0.418 12 E N 0.708 120.876 120.200 -0.054 0.000 2.204 12 E HA -0.256 4.111 4.350 0.028 0.000 0.195 12 E C 1.429 178.050 176.600 0.034 0.000 0.990 12 E CA 1.248 57.666 56.400 0.030 0.000 0.821 12 E CB -0.778 29.011 29.700 0.149 0.000 0.750 12 E HN 0.561 nan 8.360 nan 0.000 0.477 13 N N 0.854 119.557 118.700 0.006 0.000 2.106 13 N HA -0.070 4.687 4.740 0.028 0.000 0.188 13 N C 1.821 177.328 175.510 -0.004 0.000 1.029 13 N CA 2.123 55.180 53.050 0.011 0.000 0.848 13 N CB -0.707 37.780 38.487 0.001 0.000 1.007 13 N HN 0.246 nan 8.380 nan 0.000 0.423 14 T N 2.108 116.639 114.554 -0.038 0.000 2.821 14 T HA 0.043 4.410 4.350 0.028 0.000 0.267 14 T C 2.095 176.765 174.700 -0.050 0.000 1.046 14 T CA 0.562 62.635 62.100 -0.045 0.000 1.139 14 T CB -0.148 68.682 68.868 -0.064 0.000 0.871 14 T HN 0.132 nan 8.240 nan 0.000 0.454 15 L N 0.759 121.923 121.223 -0.097 0.000 2.141 15 L HA 0.003 4.360 4.340 0.028 0.000 0.209 15 L C 3.008 179.913 176.870 0.059 0.000 1.094 15 L CA 0.901 55.673 54.840 -0.112 0.000 0.763 15 L CB -0.678 41.123 42.059 -0.431 0.000 0.908 15 L HN 0.240 nan 8.230 nan 0.000 0.437 16 A N 0.132 123.011 122.820 0.099 0.000 2.076 16 A HA -0.190 4.146 4.320 0.028 0.000 0.220 16 A C 2.067 179.703 177.584 0.087 0.000 1.160 16 A CA 1.446 53.565 52.037 0.137 0.000 0.653 16 A CB -0.266 18.801 19.000 0.111 0.000 0.801 16 A HN 0.350 nan 8.150 nan 0.000 0.455 17 K N -1.181 119.249 120.400 0.051 0.000 2.387 17 K HA 0.319 4.656 4.320 0.028 0.000 0.198 17 K C 0.114 176.733 176.600 0.032 0.000 1.022 17 K CA -0.189 56.119 56.287 0.035 0.000 1.128 17 K CB 0.220 32.731 32.500 0.018 0.000 0.853 17 K HN 0.485 nan 8.250 nan 0.000 0.523 18 M N 1.013 120.639 119.600 0.043 0.000 2.494 18 M HA 0.114 4.611 4.480 0.028 0.000 0.300 18 M C -0.145 176.188 176.300 0.055 0.000 1.189 18 M CA -0.512 54.810 55.300 0.037 0.000 0.982 18 M CB 1.104 33.717 32.600 0.022 0.000 1.534 18 M HN 0.055 nan 8.290 nan 0.000 0.488 19 D N -1.492 118.934 120.400 0.043 0.000 2.621 19 D HA 0.272 4.928 4.640 0.028 0.000 0.255 19 D C 0.214 176.546 176.300 0.053 0.000 1.122 19 D CA -0.497 53.531 54.000 0.047 0.000 1.096 19 D CB 0.363 41.182 40.800 0.032 0.000 1.282 19 D HN 0.731 nan 8.370 nan 0.000 0.619 20 D N -0.671 119.758 120.400 0.049 0.000 2.412 20 D HA -0.245 4.412 4.640 0.028 0.000 0.191 20 D C 1.710 178.039 176.300 0.048 0.000 1.019 20 D CA 2.179 56.209 54.000 0.050 0.000 0.866 20 D CB -0.765 40.057 40.800 0.037 0.000 0.966 20 D HN 0.514 nan 8.370 nan 0.000 0.459 21 G N -1.664 107.155 108.800 0.032 0.000 3.159 21 G HA2 0.040 4.016 3.960 0.028 0.000 0.232 21 G HA3 0.040 4.016 3.960 0.028 0.000 0.232 21 G C 1.278 176.182 174.900 0.007 0.000 1.116 21 G CA -0.074 45.039 45.100 0.023 0.000 0.767 21 G HN 0.272 nan 8.290 nan 0.000 0.547 22 Q N -0.381 119.423 119.800 0.006 0.000 2.167 22 Q HA -0.010 4.346 4.340 0.028 0.000 0.202 22 Q C 2.281 178.259 176.000 -0.038 0.000 0.970 22 Q CA 0.641 56.435 55.803 -0.015 0.000 0.855 22 Q CB -0.097 28.635 28.738 -0.011 0.000 0.911 22 Q HN 0.409 nan 8.270 nan 0.000 0.438 23 L N 1.323 122.539 121.223 -0.012 0.000 2.127 23 L HA -0.197 4.160 4.340 0.028 0.000 0.211 23 L C 1.308 178.141 176.870 -0.062 0.000 1.089 23 L CA 1.715 56.540 54.840 -0.026 0.000 0.757 23 L CB -0.185 41.913 42.059 0.065 0.000 0.899 23 L HN 0.130 nan 8.230 nan 0.000 0.434 24 D N -1.018 119.364 120.400 -0.030 0.000 2.363 24 D HA -0.011 4.645 4.640 0.028 0.000 0.226 24 D C 1.853 178.113 176.300 -0.066 0.000 1.020 24 D CA 1.021 55.000 54.000 -0.036 0.000 0.892 24 D CB 0.055 40.855 40.800 -0.000 0.000 0.900 24 D HN 0.503 nan 8.370 nan 0.000 0.531 25 G N 0.035 108.784 108.800 -0.086 0.000 3.042 25 G HA2 0.116 4.093 3.960 0.028 0.000 0.212 25 G HA3 0.116 4.093 3.960 0.028 0.000 0.212 25 G C 0.746 175.555 174.900 -0.152 0.000 1.166 25 G CA -0.249 44.796 45.100 -0.092 0.000 0.767 25 G HN 0.156 nan 8.290 nan 0.000 0.546 26 L N 1.013 122.084 121.223 -0.253 0.000 2.380 26 L HA 0.327 4.684 4.340 0.028 0.000 0.273 26 L C 1.736 178.365 176.870 -0.402 0.000 1.138 26 L CA -0.571 53.986 54.840 -0.472 0.000 0.832 26 L CB 1.496 43.037 42.059 -0.864 0.000 1.124 26 L HN 0.108 nan 8.230 nan 0.000 0.454 27 A N 3.852 126.485 122.820 -0.311 0.000 2.167 27 A HA 0.057 4.394 4.320 0.028 0.000 0.214 27 A C 0.433 178.005 177.584 -0.020 0.000 1.151 27 A CA 0.452 52.428 52.037 -0.102 0.000 0.735 27 A CB -0.455 18.553 19.000 0.014 0.000 0.802 27 A HN 0.591 nan 8.150 nan 0.000 0.467 28 F N -2.590 117.388 119.950 0.047 0.000 2.507 28 F HA 0.739 5.281 4.527 0.024 0.000 0.327 28 F C 0.535 176.410 175.800 0.123 0.000 1.068 28 F CA -1.712 56.350 58.000 0.103 0.000 0.965 28 F CB 0.314 39.440 39.000 0.209 0.000 1.192 28 F HN -0.021 nan 8.300 nan 0.000 0.476 29 G N 0.445 109.446 108.800 0.334 0.000 2.398 29 G HA2 0.484 4.460 3.960 0.028 0.000 0.246 29 G HA3 0.484 4.460 3.960 0.028 0.000 0.246 29 G C -1.149 173.973 174.900 0.371 0.000 1.289 29 G CA -0.116 45.108 45.100 0.208 0.000 0.869 29 G HN 1.141 nan 8.290 nan 0.000 0.543 30 A N 2.086 125.023 122.820 0.195 0.000 2.381 30 A HA 0.739 5.076 4.320 0.028 0.000 0.299 30 A C -0.625 177.044 177.584 0.142 0.000 1.049 30 A CA -0.559 51.672 52.037 0.324 0.000 0.715 30 A CB 1.150 20.394 19.000 0.406 0.000 1.222 30 A HN 0.672 nan 8.150 nan 0.000 0.428 31 I N 1.397 122.032 120.570 0.109 0.000 2.582 31 I HA 0.412 4.599 4.170 0.028 0.000 0.292 31 I C -0.247 175.863 176.117 -0.012 0.000 1.066 31 I CA -0.430 60.874 61.300 0.007 0.000 1.053 31 I CB 2.305 40.184 38.000 -0.201 0.000 1.241 31 I HN 0.771 nan 8.210 nan 0.000 0.421 32 Q N 6.447 126.151 119.800 -0.160 0.000 2.316 32 Q HA 0.698 5.055 4.340 0.028 0.000 0.264 32 Q C -1.825 173.996 176.000 -0.299 0.000 0.987 32 Q CA -0.632 54.831 55.803 -0.567 0.000 0.852 32 Q CB 1.911 30.065 28.738 -0.972 0.000 1.287 32 Q HN 0.615 nan 8.270 nan 0.000 0.448 33 L N 2.391 123.484 121.223 -0.217 0.000 2.323 33 L HA 0.493 4.849 4.340 0.028 0.000 0.265 33 L C -0.287 176.668 176.870 0.142 0.000 1.012 33 L CA -1.159 53.662 54.840 -0.031 0.000 0.820 33 L CB 1.733 43.777 42.059 -0.026 0.000 1.334 33 L HN 0.774 nan 8.230 nan 0.000 0.427 34 D N 0.219 120.723 120.400 0.173 0.000 2.478 34 D HA 0.166 4.823 4.640 0.028 0.000 0.269 34 D C 1.235 177.796 176.300 0.435 0.000 1.232 34 D CA -0.249 53.897 54.000 0.243 0.000 1.059 34 D CB 0.605 41.486 40.800 0.136 0.000 1.104 34 D HN 0.563 nan 8.370 nan 0.000 0.566 35 G N -1.113 107.923 108.800 0.393 0.000 2.462 35 G HA2 -0.229 3.748 3.960 0.028 0.000 0.220 35 G HA3 -0.229 3.748 3.960 0.028 0.000 0.220 35 G C 0.798 175.864 174.900 0.277 0.000 1.121 35 G CA 0.601 45.853 45.100 0.253 0.000 0.758 35 G HN 0.542 nan 8.290 nan 0.000 0.559 36 D N -0.100 120.468 120.400 0.280 0.000 2.339 36 D HA 0.175 4.832 4.640 0.028 0.000 0.217 36 D C 1.920 178.437 176.300 0.362 0.000 1.050 36 D CA 0.856 55.027 54.000 0.285 0.000 0.856 36 D CB 0.376 41.281 40.800 0.174 0.000 0.922 36 D HN 0.406 nan 8.370 nan 0.000 0.518 37 G N 1.224 110.240 108.800 0.361 0.000 2.179 37 G HA2 -0.224 3.753 3.960 0.028 0.000 0.220 37 G HA3 -0.224 3.753 3.960 0.028 0.000 0.220 37 G C 0.139 175.093 174.900 0.089 0.000 0.990 37 G CA -0.552 44.698 45.100 0.249 0.000 0.646 37 G HN 0.151 nan 8.290 nan 0.000 0.517 38 N N 0.576 119.334 118.700 0.096 0.000 2.520 38 N HA 0.359 5.116 4.740 0.028 0.000 0.273 38 N C 0.649 176.166 175.510 0.012 0.000 1.155 38 N CA 0.048 53.123 53.050 0.042 0.000 0.967 38 N CB 0.918 39.433 38.487 0.046 0.000 1.092 38 N HN 0.340 nan 8.380 nan 0.000 0.457 39 I N 2.786 123.355 120.570 -0.002 0.000 2.452 39 I HA -0.009 4.178 4.170 0.028 0.000 0.287 39 I C 1.449 177.563 176.117 -0.006 0.000 1.079 39 I CA -0.069 61.228 61.300 -0.004 0.000 1.387 39 I CB 0.586 38.602 38.000 0.026 0.000 1.404 39 I HN 0.368 nan 8.210 nan 0.000 0.522 40 L N 5.023 126.231 121.223 -0.026 0.000 2.388 40 L HA 0.193 4.550 4.340 0.028 0.000 0.209 40 L C 0.568 177.437 176.870 -0.002 0.000 1.061 40 L CA 0.422 55.243 54.840 -0.031 0.000 0.834 40 L CB -0.113 41.898 42.059 -0.079 0.000 1.029 40 L HN 0.604 nan 8.230 nan 0.000 0.473 41 Q N -0.753 119.055 119.800 0.013 0.000 2.421 41 Q HA 0.420 4.777 4.340 0.028 0.000 0.280 41 Q C -1.844 174.283 176.000 0.212 0.000 1.085 41 Q CA -0.525 55.339 55.803 0.102 0.000 0.807 41 Q CB 3.214 32.018 28.738 0.109 0.000 1.405 41 Q HN -0.000 nan 8.270 nan 0.000 0.419 42 Y N 2.342 122.685 120.300 0.072 0.000 2.264 42 Y HA 0.131 4.696 4.550 0.025 0.000 0.321 42 Y C -0.932 175.019 175.900 0.085 0.000 1.199 42 Y CA -0.841 57.306 58.100 0.077 0.000 1.175 42 Y CB 0.840 39.328 38.460 0.047 0.000 1.213 42 Y HN 0.776 nan 8.280 nan 0.000 0.414 43 N N 3.176 121.898 118.700 0.037 0.000 2.379 43 N HA 0.351 5.107 4.740 0.028 0.000 0.260 43 N C 0.989 176.527 175.510 0.045 0.000 1.254 43 N CA 0.321 53.401 53.050 0.049 0.000 0.958 43 N CB 1.078 39.568 38.487 0.005 0.000 1.208 43 N HN 0.649 nan 8.380 nan 0.000 0.532 44 A N 0.602 123.449 122.820 0.046 0.000 1.883 44 A HA -0.063 4.274 4.320 0.028 0.000 0.217 44 A C 2.246 179.851 177.584 0.035 0.000 1.186 44 A CA 2.708 54.777 52.037 0.053 0.000 0.624 44 A CB -1.566 17.450 19.000 0.028 0.000 0.822 44 A HN 0.936 nan 8.150 nan 0.000 0.444 45 A N -0.489 122.326 122.820 -0.007 0.000 1.917 45 A HA -0.214 4.123 4.320 0.028 0.000 0.219 45 A C 1.982 179.579 177.584 0.021 0.000 1.182 45 A CA 2.335 54.372 52.037 -0.000 0.000 0.633 45 A CB -0.512 18.468 19.000 -0.033 0.000 0.819 45 A HN 0.574 nan 8.150 nan 0.000 0.448 46 E N -0.118 120.057 120.200 -0.042 0.000 2.106 46 E HA -0.028 4.339 4.350 0.028 0.000 0.192 46 E C 1.983 178.616 176.600 0.054 0.000 0.984 46 E CA 1.413 57.758 56.400 -0.093 0.000 0.806 46 E CB -0.773 28.616 29.700 -0.519 0.000 0.750 46 E HN 0.412 nan 8.360 nan 0.000 0.458 47 G N 0.282 109.177 108.800 0.158 0.000 2.432 47 G HA2 -0.302 3.675 3.960 0.028 0.000 0.219 47 G HA3 -0.302 3.675 3.960 0.028 0.000 0.219 47 G C 1.491 176.491 174.900 0.166 0.000 1.135 47 G CA 1.026 46.304 45.100 0.297 0.000 0.767 47 G HN 0.394 nan 8.290 nan 0.000 0.550 48 D N 0.736 121.204 120.400 0.113 0.000 2.103 48 D HA -0.050 4.607 4.640 0.028 0.000 0.199 48 D C 2.518 178.875 176.300 0.096 0.000 0.978 48 D CA 0.480 54.531 54.000 0.085 0.000 0.829 48 D CB -0.318 40.518 40.800 0.060 0.000 0.981 48 D HN 0.336 nan 8.370 nan 0.000 0.464 49 I N 0.248 120.885 120.570 0.111 0.000 2.208 49 I HA -0.237 3.950 4.170 0.028 0.000 0.245 49 I C 2.047 178.264 176.117 0.166 0.000 1.097 49 I CA 1.783 63.164 61.300 0.135 0.000 1.363 49 I CB -0.423 37.679 38.000 0.170 0.000 1.051 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 T N -3.728 110.937 114.554 0.186 0.000 3.069 50 T HA 0.184 4.551 4.350 0.028 0.000 0.252 50 T C 0.708 175.482 174.700 0.124 0.000 1.053 50 T CA 0.183 62.392 62.100 0.182 0.000 0.964 50 T CB 0.167 69.162 68.868 0.213 0.000 1.005 50 T HN 0.179 nan 8.240 nan 0.000 0.532 51 S N 0.982 116.749 115.700 0.110 0.000 3.711 51 S HA -0.127 4.360 4.470 0.028 0.000 0.374 51 S C -0.023 174.612 174.600 0.060 0.000 0.969 51 S CA 0.223 58.466 58.200 0.072 0.000 1.198 51 S CB -1.106 62.120 63.200 0.043 0.000 0.903 51 S HN 0.678 nan 8.310 nan 0.000 0.493 52 R N 1.097 121.655 120.500 0.098 0.000 2.803 52 R HA 0.575 4.932 4.340 0.028 0.000 0.276 52 R C -0.766 175.567 176.300 0.056 0.000 0.978 52 R CA -0.935 55.197 56.100 0.053 0.000 0.939 52 R CB 0.815 31.146 30.300 0.052 0.000 1.179 52 R HN 0.205 nan 8.270 nan 0.000 0.472 53 D N 2.651 123.044 120.400 -0.012 0.000 2.347 53 D HA 0.232 4.889 4.640 0.028 0.000 0.235 53 D C -1.777 174.493 176.300 -0.050 0.000 1.149 53 D CA -2.315 51.684 54.000 -0.003 0.000 0.850 53 D CB 1.535 42.324 40.800 -0.019 0.000 1.061 53 D HN 0.135 nan 8.370 nan 0.000 0.487 54 P HA -0.199 nan 4.420 nan 0.000 0.216 54 P C 0.883 178.146 177.300 -0.061 0.000 1.154 54 P CA 1.733 64.846 63.100 0.022 0.000 0.865 54 P CB 0.244 32.076 31.700 0.221 0.000 0.789 55 K N -0.589 119.798 120.400 -0.020 0.000 2.152 55 K HA -0.179 4.158 4.320 0.028 0.000 0.206 55 K C 2.194 178.758 176.600 -0.060 0.000 1.048 55 K CA 1.250 57.522 56.287 -0.025 0.000 0.933 55 K CB -0.333 32.161 32.500 -0.009 0.000 0.721 55 K HN 0.349 nan 8.250 nan 0.000 0.447 56 Q N 0.301 120.048 119.800 -0.088 0.000 2.187 56 Q HA -0.067 4.290 4.340 0.028 0.000 0.199 56 Q C 2.221 178.136 176.000 -0.141 0.000 0.957 56 Q CA 1.316 57.059 55.803 -0.099 0.000 0.857 56 Q CB 0.138 28.821 28.738 -0.091 0.000 0.929 56 Q HN 0.318 nan 8.270 nan 0.000 0.453 57 V N -1.675 118.095 119.914 -0.241 0.000 2.951 57 V HA 0.029 4.165 4.120 0.028 0.000 0.255 57 V C 1.072 177.047 176.094 -0.198 0.000 1.088 57 V CA 0.015 62.139 62.300 -0.294 0.000 1.109 57 V CB -0.335 31.122 31.823 -0.610 0.000 0.724 57 V HN 0.071 nan 8.190 nan 0.000 0.471 58 I N 2.751 123.234 120.570 -0.145 0.000 2.741 58 I HA 0.371 4.558 4.170 0.028 0.000 0.288 58 I C 1.620 177.707 176.117 -0.050 0.000 1.192 58 I CA 1.665 62.928 61.300 -0.063 0.000 1.426 58 I CB -0.477 37.507 38.000 -0.027 0.000 1.367 58 I HN 0.554 nan 8.210 nan 0.000 0.563 59 G N 6.002 114.782 108.800 -0.033 0.000 2.258 59 G HA2 -0.232 3.745 3.960 0.028 0.000 0.233 59 G HA3 -0.232 3.745 3.960 0.028 0.000 0.233 59 G C 0.543 175.425 174.900 -0.030 0.000 1.006 59 G CA -0.313 44.772 45.100 -0.025 0.000 0.620 59 G HN 0.531 nan 8.290 nan 0.000 0.511 60 K N 0.762 121.133 120.400 -0.049 0.000 2.126 60 K HA 0.360 4.696 4.320 0.028 0.000 0.257 60 K C -0.009 176.563 176.600 -0.046 0.000 1.007 60 K CA -0.611 55.643 56.287 -0.056 0.000 0.928 60 K CB 0.566 33.016 32.500 -0.083 0.000 1.013 60 K HN 0.173 nan 8.250 nan 0.000 0.473 61 N N 2.251 120.918 118.700 -0.055 0.000 2.422 61 N HA -0.014 4.742 4.740 0.028 0.000 0.264 61 N C 0.461 175.899 175.510 -0.119 0.000 1.063 61 N CA 0.020 53.042 53.050 -0.046 0.000 0.959 61 N CB 0.454 38.923 38.487 -0.030 0.000 1.087 61 N HN 0.502 nan 8.380 nan 0.000 0.483 62 F N 4.701 124.457 119.950 -0.324 0.000 2.091 62 F HA -0.176 4.366 4.527 0.025 0.000 0.299 62 F C 1.086 176.496 175.800 -0.649 0.000 1.103 62 F CA 1.718 59.395 58.000 -0.540 0.000 1.228 62 F CB -0.154 38.360 39.000 -0.810 0.000 0.984 62 F HN 0.525 nan 8.300 nan 0.000 0.477 63 F N 0.075 119.819 119.950 -0.343 0.000 2.456 63 F HA 0.042 4.584 4.527 0.025 0.000 0.298 63 F C 2.324 177.804 175.800 -0.534 0.000 1.104 63 F CA 1.121 58.781 58.000 -0.567 0.000 1.435 63 F CB -0.636 37.917 39.000 -0.744 0.000 1.078 63 F HN -0.062 nan 8.300 nan 0.000 0.546 64 K N -0.096 120.153 120.400 -0.250 0.000 2.190 64 K HA -0.027 4.310 4.320 0.028 0.000 0.202 64 K C 1.206 177.645 176.600 -0.268 0.000 1.045 64 K CA 1.142 57.289 56.287 -0.233 0.000 0.976 64 K CB 0.169 32.583 32.500 -0.143 0.000 0.849 64 K HN 0.029 nan 8.250 nan 0.000 0.468 65 D N -0.169 120.084 120.400 -0.245 0.000 2.431 65 D HA -0.024 4.633 4.640 0.028 0.000 0.235 65 D C 1.894 178.077 176.300 -0.194 0.000 0.980 65 D CA 0.675 54.558 54.000 -0.196 0.000 0.912 65 D CB 0.411 41.141 40.800 -0.117 0.000 1.056 65 D HN 0.031 nan 8.370 nan 0.000 0.494 66 V N 0.866 120.612 119.914 -0.279 0.000 2.575 66 V HA 0.183 4.320 4.120 0.028 0.000 0.242 66 V C 1.320 177.182 176.094 -0.387 0.000 1.045 66 V CA 1.142 63.292 62.300 -0.250 0.000 1.065 66 V CB 0.036 31.706 31.823 -0.256 0.000 0.717 66 V HN 0.171 nan 8.190 nan 0.000 0.467 67 A N 0.606 122.940 122.820 -0.810 0.000 3.214 67 A HA 0.468 4.805 4.320 0.028 0.000 0.304 67 A C -1.188 175.941 177.584 -0.758 0.000 0.969 67 A CA -0.821 50.648 52.037 -0.947 0.000 0.986 67 A CB 0.059 17.939 19.000 -1.867 0.000 1.073 67 A HN 0.337 nan 8.150 nan 0.000 0.487 68 P HA -0.191 nan 4.420 nan 0.000 0.219 68 P C 1.668 178.803 177.300 -0.274 0.000 1.146 68 P CA 1.758 64.568 63.100 -0.485 0.000 0.808 68 P CB -0.401 30.913 31.700 -0.643 0.000 0.779 69 C N -1.187 118.001 119.300 -0.186 0.000 2.437 69 C HA 0.018 4.495 4.460 0.028 0.000 0.283 69 C C 2.554 177.664 174.990 0.200 0.000 1.424 69 C CA 1.128 60.177 59.018 0.052 0.000 1.782 69 C CB -2.454 25.389 27.740 0.171 0.000 1.833 69 C HN 0.345 nan 8.230 nan 0.000 0.532 70 T N -3.220 111.294 114.554 -0.067 0.000 3.129 70 T HA 0.022 4.389 4.350 0.028 0.000 0.251 70 T C 0.418 175.135 174.700 0.028 0.000 1.117 70 T CA 0.703 62.670 62.100 -0.221 0.000 1.034 70 T CB -0.555 67.680 68.868 -1.055 0.000 0.968 70 T HN 0.520 nan 8.240 nan 0.000 0.526 71 D N 3.032 123.439 120.400 0.011 0.000 2.470 71 D HA 0.289 4.946 4.640 0.028 0.000 0.226 71 D C -0.315 176.064 176.300 0.132 0.000 1.196 71 D CA -0.003 53.992 54.000 -0.009 0.000 0.979 71 D CB -0.176 40.520 40.800 -0.173 0.000 1.059 71 D HN 0.581 nan 8.370 nan 0.000 0.515 72 S N 1.884 117.727 115.700 0.240 0.000 2.588 72 S HA 0.472 4.959 4.470 0.028 0.000 0.269 72 S C -2.436 172.282 174.600 0.197 0.000 1.157 72 S CA -1.101 57.232 58.200 0.222 0.000 0.824 72 S CB 1.886 65.261 63.200 0.292 0.000 1.126 72 S HN -0.044 nan 8.310 nan 0.000 0.464 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 1.445 178.767 177.300 0.037 0.000 1.153 73 P CA 1.606 64.739 63.100 0.055 0.000 0.858 73 P CB 0.008 31.729 31.700 0.036 0.000 0.789 74 E N -1.657 118.583 120.200 0.066 0.000 2.274 74 E HA -0.124 4.243 4.350 0.028 0.000 0.194 74 E C 1.428 177.906 176.600 -0.203 0.000 0.996 74 E CA 1.009 57.372 56.400 -0.062 0.000 0.840 74 E CB -0.776 28.914 29.700 -0.017 0.000 0.772 74 E HN 0.248 nan 8.360 nan 0.000 0.491 75 F N 0.185 120.071 119.950 -0.106 0.000 2.480 75 F HA 0.121 4.658 4.527 0.016 0.000 0.258 75 F C 2.142 178.031 175.800 0.148 0.000 0.941 75 F CA -0.274 57.712 58.000 -0.024 0.000 1.085 75 F CB -0.889 38.105 39.000 -0.010 0.000 1.222 75 F HN -0.126 nan 8.300 nan 0.000 0.724 76 Y N 1.290 121.769 120.300 0.298 0.000 2.207 76 Y HA -0.044 4.523 4.550 0.027 0.000 0.287 76 Y C 2.222 178.056 175.900 -0.110 0.000 1.156 76 Y CA 1.727 59.657 58.100 -0.283 0.000 1.182 76 Y CB -1.019 37.121 38.460 -0.534 0.000 0.979 76 Y HN 0.181 nan 8.280 nan 0.000 0.521 77 G N 0.022 108.785 108.800 -0.060 0.000 2.421 77 G HA2 -0.262 3.715 3.960 0.028 0.000 0.216 77 G HA3 -0.262 3.715 3.960 0.028 0.000 0.216 77 G C 1.734 176.559 174.900 -0.125 0.000 1.171 77 G CA 0.960 45.960 45.100 -0.167 0.000 0.775 77 G HN 0.406 nan 8.290 nan 0.000 0.543 78 K N -0.541 119.835 120.400 -0.039 0.000 2.147 78 K HA -0.012 4.324 4.320 0.028 0.000 0.205 78 K C 2.124 178.729 176.600 0.009 0.000 1.049 78 K CA 0.899 57.167 56.287 -0.032 0.000 0.936 78 K CB -0.287 32.182 32.500 -0.052 0.000 0.722 78 K HN 0.319 nan 8.250 nan 0.000 0.446 79 F N 2.668 122.587 119.950 -0.052 0.000 2.069 79 F HA -0.225 4.320 4.527 0.030 0.000 0.298 79 F C 1.759 177.434 175.800 -0.209 0.000 1.113 79 F CA 1.670 59.641 58.000 -0.048 0.000 1.214 79 F CB -0.048 38.993 39.000 0.069 0.000 0.978 79 F HN -0.185 nan 8.300 nan 0.000 0.474 80 K N 0.023 120.215 120.400 -0.346 0.000 2.362 80 K HA -0.149 4.187 4.320 0.028 0.000 0.200 80 K C 1.929 178.319 176.600 -0.350 0.000 1.046 80 K CA 1.393 57.405 56.287 -0.460 0.000 0.952 80 K CB -0.213 32.035 32.500 -0.420 0.000 0.753 80 K HN 0.502 nan 8.250 nan 0.000 0.466 81 E N -0.028 120.019 120.200 -0.254 0.000 2.046 81 E HA -0.095 4.271 4.350 0.028 0.000 0.190 81 E C 2.217 178.714 176.600 -0.171 0.000 0.982 81 E CA 0.905 57.200 56.400 -0.174 0.000 0.800 81 E CB -0.098 29.533 29.700 -0.115 0.000 0.756 81 E HN 0.393 nan 8.360 nan 0.000 0.449 82 G N 1.042 109.731 108.800 -0.185 0.000 2.442 82 G HA2 -0.232 3.745 3.960 0.028 0.000 0.219 82 G HA3 -0.232 3.745 3.960 0.028 0.000 0.219 82 G C 1.726 176.521 174.900 -0.174 0.000 1.141 82 G CA 0.708 45.728 45.100 -0.134 0.000 0.763 82 G HN 0.101 nan 8.290 nan 0.000 0.554 83 V N 1.341 121.006 119.914 -0.415 0.000 2.358 83 V HA -0.072 4.065 4.120 0.028 0.000 0.246 83 V C 3.171 179.162 176.094 -0.171 0.000 1.047 83 V CA 1.889 63.930 62.300 -0.431 0.000 1.035 83 V CB -0.664 30.652 31.823 -0.845 0.000 0.658 83 V HN 0.442 nan 8.190 nan 0.000 0.452 84 A N -1.233 121.477 122.820 -0.182 0.000 2.239 84 A HA -0.002 4.335 4.320 0.028 0.000 0.209 84 A C 2.152 179.697 177.584 -0.064 0.000 1.171 84 A CA 1.437 53.410 52.037 -0.107 0.000 0.768 84 A CB -0.187 18.744 19.000 -0.116 0.000 0.790 84 A HN 0.486 nan 8.150 nan 0.000 0.478 85 S N -2.337 113.330 115.700 -0.054 0.000 2.632 85 S HA 0.387 4.874 4.470 0.028 0.000 0.237 85 S C 1.287 175.885 174.600 -0.003 0.000 1.037 85 S CA 0.459 58.643 58.200 -0.027 0.000 1.009 85 S CB 0.598 63.781 63.200 -0.029 0.000 0.974 85 S HN 1.503 nan 8.310 nan 0.000 0.544 86 G N 3.530 112.339 108.800 0.015 0.000 2.153 86 G HA2 -0.264 3.713 3.960 0.028 0.000 0.252 86 G HA3 -0.264 3.713 3.960 0.028 0.000 0.252 86 G C -0.199 174.727 174.900 0.043 0.000 0.994 86 G CA 0.336 45.460 45.100 0.041 0.000 0.698 86 G HN 0.638 nan 8.290 nan 0.000 0.521 87 N N -0.664 118.060 118.700 0.040 0.000 2.725 87 N HA 0.444 5.201 4.740 0.028 0.000 0.248 87 N C -0.821 174.722 175.510 0.055 0.000 1.402 87 N CA -0.770 52.307 53.050 0.045 0.000 0.766 87 N CB 0.914 39.418 38.487 0.029 0.000 1.223 87 N HN 0.337 nan 8.380 nan 0.000 0.515 88 L N 1.708 122.985 121.223 0.091 0.000 2.275 88 L HA 0.660 5.017 4.340 0.028 0.000 0.288 88 L C -0.581 176.364 176.870 0.125 0.000 1.046 88 L CA 0.145 55.047 54.840 0.104 0.000 0.805 88 L CB 0.661 42.816 42.059 0.160 0.000 1.193 88 L HN 0.666 nan 8.230 nan 0.000 0.426 89 N N 2.334 121.114 118.700 0.133 0.000 3.506 89 N HA 0.131 4.888 4.740 0.028 0.000 0.174 89 N C -1.633 174.000 175.510 0.205 0.000 1.488 89 N CA -0.031 53.128 53.050 0.182 0.000 0.834 89 N CB 0.430 39.011 38.487 0.156 0.000 1.677 89 N HN 0.624 nan 8.380 nan 0.000 0.654 90 T N 1.539 116.246 114.554 0.256 0.000 2.900 90 T HA 0.699 5.065 4.350 0.028 0.000 0.295 90 T C -0.988 173.905 174.700 0.320 0.000 1.044 90 T CA -0.385 61.868 62.100 0.255 0.000 0.995 90 T CB 0.896 69.898 68.868 0.224 0.000 1.072 90 T HN 0.240 nan 8.240 nan 0.000 0.473 91 M N 4.333 124.083 119.600 0.249 0.000 2.465 91 M HA 0.742 5.239 4.480 0.028 0.000 0.316 91 M C -1.359 175.127 176.300 0.310 0.000 1.121 91 M CA -0.769 54.622 55.300 0.151 0.000 0.934 91 M CB 1.969 34.569 32.600 -0.000 0.000 1.692 91 M HN 0.763 nan 8.290 nan 0.000 0.444 92 F N -1.312 118.680 119.950 0.070 0.000 2.807 92 F HA 0.588 5.126 4.527 0.019 0.000 0.316 92 F C -1.398 174.467 175.800 0.109 0.000 1.162 92 F CA -1.224 56.822 58.000 0.078 0.000 0.910 92 F CB 0.869 39.913 39.000 0.073 0.000 1.314 92 F HN 0.448 nan 8.300 nan 0.000 0.454 93 E N 0.252 120.619 120.200 0.280 0.000 2.250 93 E HA 0.571 4.938 4.350 0.028 0.000 0.269 93 E C -1.923 174.916 176.600 0.398 0.000 1.018 93 E CA -0.860 55.642 56.400 0.170 0.000 0.873 93 E CB 2.480 32.245 29.700 0.108 0.000 1.134 93 E HN 0.624 nan 8.360 nan 0.000 0.403 94 Y N -0.748 119.591 120.300 0.066 0.000 2.713 94 Y HA 0.215 4.794 4.550 0.048 0.000 0.335 94 Y C -1.197 174.706 175.900 0.006 0.000 1.222 94 Y CA -0.504 57.699 58.100 0.172 0.000 1.061 94 Y CB 2.314 41.005 38.460 0.386 0.000 1.314 94 Y HN 0.359 nan 8.280 nan 0.000 0.453 95 T N 3.890 118.418 114.554 -0.043 0.000 2.809 95 T HA 0.482 4.848 4.350 0.028 0.000 0.284 95 T C -1.502 173.410 174.700 0.353 0.000 0.992 95 T CA -0.360 61.764 62.100 0.039 0.000 0.957 95 T CB 0.098 68.952 68.868 -0.024 0.000 0.942 95 T HN 0.220 nan 8.240 nan 0.000 0.439 96 F N 3.832 123.917 119.950 0.226 0.000 2.405 96 F HA 0.377 4.920 4.527 0.026 0.000 0.355 96 F C 0.995 176.878 175.800 0.138 0.000 1.121 96 F CA -1.858 56.273 58.000 0.219 0.000 1.112 96 F CB 1.156 40.284 39.000 0.213 0.000 1.126 96 F HN 0.608 nan 8.300 nan 0.000 0.481 97 D N 0.224 120.807 120.400 0.304 0.000 2.516 97 D HA 0.007 4.664 4.640 0.028 0.000 0.241 97 D C -0.354 176.045 176.300 0.165 0.000 1.246 97 D CA -0.126 53.988 54.000 0.191 0.000 0.808 97 D CB -0.852 40.036 40.800 0.146 0.000 1.147 97 D HN 0.228 nan 8.370 nan 0.000 0.527 98 Y N 2.858 123.165 120.300 0.012 0.000 2.436 98 Y HA 0.248 4.809 4.550 0.019 0.000 0.336 98 Y C 0.710 176.588 175.900 -0.036 0.000 1.049 98 Y CA 0.226 58.303 58.100 -0.037 0.000 1.294 98 Y CB 0.273 38.672 38.460 -0.101 0.000 1.179 98 Y HN 0.036 nan 8.280 nan 0.000 0.520 99 Q N 4.469 123.977 119.800 -0.486 0.000 2.457 99 Q HA -0.252 4.105 4.340 0.028 0.000 0.283 99 Q C -0.946 174.948 176.000 -0.178 0.000 1.234 99 Q CA 1.243 56.786 55.803 -0.434 0.000 0.877 99 Q CB -1.374 26.965 28.738 -0.665 0.000 1.250 99 Q HN 0.793 nan 8.270 nan 0.000 0.481 100 M N -4.842 114.712 119.600 -0.075 0.000 2.790 100 M HA 0.444 4.941 4.480 0.028 0.000 0.272 100 M C -0.835 175.481 176.300 0.028 0.000 1.168 100 M CA -1.064 54.233 55.300 -0.005 0.000 0.829 100 M CB 1.390 34.016 32.600 0.042 0.000 1.675 100 M HN -0.171 nan 8.290 nan 0.000 0.505 101 T N 2.228 116.805 114.554 0.038 0.000 2.870 101 T HA 0.331 4.698 4.350 0.028 0.000 0.300 101 T C -2.510 172.234 174.700 0.072 0.000 0.989 101 T CA -0.397 61.729 62.100 0.044 0.000 1.139 101 T CB -0.077 68.814 68.868 0.037 0.000 0.920 101 T HN 0.407 nan 8.240 nan 0.000 0.537 102 P HA 0.111 nan 4.420 nan 0.000 0.260 102 P C -0.631 176.720 177.300 0.085 0.000 1.185 102 P CA 0.208 63.363 63.100 0.091 0.000 0.763 102 P CB 0.235 31.973 31.700 0.065 0.000 0.776 103 T N 4.137 118.762 114.554 0.118 0.000 2.841 103 T HA 0.286 4.653 4.350 0.028 0.000 0.285 103 T C -0.215 174.501 174.700 0.027 0.000 0.991 103 T CA -0.951 61.198 62.100 0.082 0.000 0.966 103 T CB 1.172 70.112 68.868 0.121 0.000 0.962 103 T HN 0.158 nan 8.240 nan 0.000 0.438 104 K N 2.307 122.700 120.400 -0.011 0.000 2.249 104 K HA 0.635 4.972 4.320 0.028 0.000 0.280 104 K C -0.014 176.521 176.600 -0.109 0.000 1.033 104 K CA -0.607 55.648 56.287 -0.054 0.000 0.946 104 K CB 1.023 33.504 32.500 -0.031 0.000 1.005 104 K HN 0.491 nan 8.250 nan 0.000 0.469 105 V N -1.161 118.646 119.914 -0.179 0.000 3.181 105 V HA 0.515 4.652 4.120 0.028 0.000 0.308 105 V C -1.167 174.822 176.094 -0.176 0.000 1.214 105 V CA -1.261 60.906 62.300 -0.222 0.000 1.053 105 V CB 1.956 33.530 31.823 -0.415 0.000 1.069 105 V HN 0.619 nan 8.190 nan 0.000 0.441 106 K N 0.931 121.217 120.400 -0.189 0.000 2.244 106 K HA 0.825 5.161 4.320 0.028 0.000 0.260 106 K C -1.442 175.148 176.600 -0.017 0.000 0.951 106 K CA -0.651 55.554 56.287 -0.137 0.000 0.826 106 K CB 2.159 34.522 32.500 -0.228 0.000 1.108 106 K HN 0.638 nan 8.250 nan 0.000 0.433 107 V N 2.569 122.407 119.914 -0.126 0.000 2.628 107 V HA 0.300 4.437 4.120 0.028 0.000 0.306 107 V C -0.662 175.351 176.094 -0.136 0.000 1.045 107 V CA -0.800 61.391 62.300 -0.182 0.000 0.905 107 V CB 1.643 32.982 31.823 -0.806 0.000 0.997 107 V HN 0.797 nan 8.190 nan 0.000 0.436 108 H N 4.812 123.805 119.070 -0.128 0.000 3.013 108 H HA 0.562 5.134 4.556 0.026 0.000 0.326 108 H C -1.214 174.086 175.328 -0.046 0.000 0.973 108 H CA -0.814 55.127 56.048 -0.178 0.000 1.369 108 H CB 1.264 30.730 29.762 -0.492 0.000 1.598 108 H HN 0.582 nan 8.280 nan 0.000 0.518 109 M N 4.572 124.171 119.600 -0.002 0.000 2.363 109 M HA 0.327 4.824 4.480 0.028 0.000 0.343 109 M C -0.769 175.486 176.300 -0.076 0.000 1.165 109 M CA -0.327 54.952 55.300 -0.036 0.000 1.046 109 M CB 2.001 34.707 32.600 0.176 0.000 1.648 109 M HN 0.473 nan 8.290 nan 0.000 0.452 110 K N 2.184 122.556 120.400 -0.047 0.000 2.543 110 K HA 0.280 4.617 4.320 0.028 0.000 0.255 110 K C -1.297 175.423 176.600 0.201 0.000 0.934 110 K CA -0.808 55.516 56.287 0.061 0.000 0.810 110 K CB 2.362 34.847 32.500 -0.025 0.000 1.315 110 K HN 0.638 nan 8.250 nan 0.000 0.433 111 K N 2.370 122.881 120.400 0.186 0.000 2.469 111 K HA 0.218 4.555 4.320 0.028 0.000 0.274 111 K C -0.462 176.195 176.600 0.095 0.000 0.983 111 K CA 0.102 56.448 56.287 0.098 0.000 0.974 111 K CB 0.754 33.290 32.500 0.059 0.000 0.913 111 K HN 0.594 nan 8.250 nan 0.000 0.493 112 A N 4.099 126.877 122.820 -0.070 0.000 2.287 112 A HA 0.226 4.563 4.320 0.028 0.000 0.273 112 A C 1.222 178.819 177.584 0.022 0.000 1.091 112 A CA -0.598 51.495 52.037 0.094 0.000 0.817 112 A CB 0.309 19.235 19.000 -0.124 0.000 1.069 112 A HN 0.942 nan 8.150 nan 0.000 0.492 113 L N 0.901 122.178 121.223 0.090 0.000 2.043 113 L HA -0.235 4.121 4.340 0.028 0.000 0.212 113 L C 2.841 179.703 176.870 -0.013 0.000 1.075 113 L CA 2.113 56.977 54.840 0.040 0.000 0.752 113 L CB -0.503 41.592 42.059 0.059 0.000 0.891 113 L HN 0.973 nan 8.230 nan 0.000 0.432 114 S N -0.178 115.501 115.700 -0.036 0.000 2.465 114 S HA -0.100 4.387 4.470 0.028 0.000 0.241 114 S C 1.572 176.112 174.600 -0.101 0.000 1.000 114 S CA 0.578 58.741 58.200 -0.062 0.000 0.964 114 S CB -0.747 62.410 63.200 -0.073 0.000 0.763 114 S HN 0.604 nan 8.310 nan 0.000 0.512 115 G N 2.149 110.853 108.800 -0.160 0.000 2.305 115 G HA2 -0.260 3.717 3.960 0.028 0.000 0.287 115 G HA3 -0.260 3.717 3.960 0.028 0.000 0.287 115 G C 0.045 174.821 174.900 -0.206 0.000 1.036 115 G CA 0.803 45.792 45.100 -0.186 0.000 0.887 115 G HN 0.929 nan 8.290 nan 0.000 0.505 116 D N -2.265 117.942 120.400 -0.322 0.000 2.430 116 D HA 0.279 4.935 4.640 0.028 0.000 0.289 116 D C 0.755 176.889 176.300 -0.277 0.000 1.215 116 D CA 0.837 54.724 54.000 -0.188 0.000 0.838 116 D CB -0.058 40.690 40.800 -0.086 0.000 1.290 116 D HN 0.883 nan 8.370 nan 0.000 0.521 117 S N -0.935 114.388 115.700 -0.628 0.000 2.599 117 S HA 0.777 5.263 4.470 0.028 0.000 0.287 117 S C -1.461 172.528 174.600 -1.018 0.000 1.105 117 S CA -0.789 57.086 58.200 -0.542 0.000 0.899 117 S CB 1.506 64.473 63.200 -0.387 0.000 1.100 117 S HN 0.113 nan 8.310 nan 0.000 0.482 118 Y N -1.200 118.974 120.300 -0.211 0.000 2.504 118 Y HA 0.608 5.174 4.550 0.028 0.000 0.344 118 Y C -1.152 174.552 175.900 -0.327 0.000 1.023 118 Y CA -1.123 56.893 58.100 -0.140 0.000 1.020 118 Y CB 1.089 39.652 38.460 0.172 0.000 1.282 118 Y HN 0.808 nan 8.280 nan 0.000 0.454 119 W N 1.324 122.590 121.300 -0.057 0.000 2.512 119 W HA 0.749 5.424 4.660 0.025 0.000 0.335 119 W C -1.052 175.122 176.519 -0.575 0.000 1.088 119 W CA -0.900 56.188 57.345 -0.429 0.000 1.236 119 W CB 1.539 30.522 29.460 -0.796 0.000 1.307 119 W HN 0.142 nan 8.180 nan 0.000 0.567 120 V N 4.076 123.753 119.914 -0.394 0.000 2.409 120 V HA 0.359 4.495 4.120 0.028 0.000 0.290 120 V C -0.850 175.033 176.094 -0.351 0.000 1.017 120 V CA -0.934 61.171 62.300 -0.325 0.000 0.841 120 V CB 0.210 31.867 31.823 -0.278 0.000 1.003 120 V HN 0.252 nan 8.190 nan 0.000 0.426 121 F N 3.852 123.858 119.950 0.094 0.000 2.422 121 F HA 0.814 5.356 4.527 0.025 0.000 0.333 121 F C 0.152 176.165 175.800 0.354 0.000 1.095 121 F CA -0.980 57.123 58.000 0.171 0.000 1.038 121 F CB 1.947 40.865 39.000 -0.138 0.000 1.156 121 F HN 0.161 nan 8.300 nan 0.000 0.483 122 V N 2.153 122.462 119.914 0.657 0.000 2.888 122 V HA 0.622 4.759 4.120 0.028 0.000 0.309 122 V C -0.935 175.334 176.094 0.292 0.000 1.114 122 V CA -1.228 61.355 62.300 0.472 0.000 0.940 122 V CB 2.404 34.471 31.823 0.406 0.000 1.021 122 V HN 0.795 nan 8.190 nan 0.000 0.426 123 K N 2.524 122.900 120.400 -0.041 0.000 2.532 123 K HA 0.744 5.081 4.320 0.028 0.000 0.265 123 K C -1.034 175.459 176.600 -0.178 0.000 0.948 123 K CA -1.156 55.032 56.287 -0.165 0.000 0.842 123 K CB 2.413 34.638 32.500 -0.458 0.000 1.392 123 K HN 0.460 nan 8.250 nan 0.000 0.436 124 R N 0.685 121.121 120.500 -0.107 0.000 2.641 124 R HA 0.394 4.751 4.340 0.028 0.000 0.269 124 R C 0.214 176.440 176.300 -0.123 0.000 1.074 124 R CA -0.377 55.670 56.100 -0.089 0.000 1.133 124 R CB 0.971 31.248 30.300 -0.039 0.000 1.029 124 R HN 0.595 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.855 119.914 -0.098 0.000 2.409 125 V HA 0.000 4.137 4.120 0.028 0.000 0.244 125 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 125 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556