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 1lfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 2.481 123.715 121.223 0.018 0.000 2.344 2 L HA -0.059 4.281 4.340 -0.000 0.000 0.542 2 L C 0.016 176.898 176.870 0.020 0.000 1.001 2 L CA 0.433 55.292 54.840 0.031 0.000 1.242 2 L CB -0.886 41.206 42.059 0.054 0.000 1.749 2 L HN 0.900 nan 8.230 nan 0.000 0.902 3 S N 3.457 119.166 115.700 0.016 0.000 2.652 3 S HA 0.599 5.068 4.470 -0.000 0.000 0.270 3 S C -1.189 173.416 174.600 0.009 0.000 1.243 3 S CA -0.722 57.484 58.200 0.009 0.000 0.999 3 S CB 1.689 64.892 63.200 0.004 0.000 0.973 3 S HN 0.574 nan 8.310 nan 0.000 0.544 4 P HA -0.133 nan 4.420 nan 0.000 0.216 4 P C 1.442 178.744 177.300 0.003 0.000 1.150 4 P CA 1.820 64.923 63.100 0.006 0.000 0.837 4 P CB -0.344 31.359 31.700 0.004 0.000 0.786 5 A N 0.225 123.047 122.820 0.002 0.000 1.972 5 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 5 A C 2.071 179.656 177.584 0.000 0.000 1.169 5 A CA 1.917 53.954 52.037 0.000 0.000 0.635 5 A CB -1.123 17.876 19.000 -0.002 0.000 0.810 5 A HN 0.086 nan 8.150 nan 0.000 0.446 6 D N 0.182 120.584 120.400 0.004 0.000 2.091 6 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 6 D C 1.959 178.258 176.300 -0.001 0.000 0.980 6 D CA 1.736 55.741 54.000 0.008 0.000 0.831 6 D CB -0.328 40.485 40.800 0.022 0.000 0.987 6 D HN 0.738 nan 8.370 nan 0.000 0.460 7 K N 0.103 120.504 120.400 0.001 0.000 2.442 7 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 7 K C 1.664 178.248 176.600 -0.026 0.000 1.042 7 K CA 0.906 57.183 56.287 -0.017 0.000 0.958 7 K CB -0.122 32.380 32.500 0.002 0.000 0.766 7 K HN -0.085 nan 8.250 nan 0.000 0.474 8 T N 1.345 115.892 114.554 -0.012 0.000 2.976 8 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 8 T C 1.397 176.093 174.700 -0.005 0.000 1.051 8 T CA 0.934 63.030 62.100 -0.007 0.000 1.141 8 T CB -0.185 68.683 68.868 -0.000 0.000 0.881 8 T HN 0.405 nan 8.240 nan 0.000 0.461 9 N N 0.582 119.278 118.700 -0.006 0.000 2.106 9 N HA -0.075 4.664 4.740 -0.000 0.000 0.188 9 N C 1.836 177.345 175.510 -0.003 0.000 1.029 9 N CA 0.867 53.918 53.050 0.002 0.000 0.848 9 N CB -0.113 38.375 38.487 0.001 0.000 1.007 9 N HN 0.069 nan 8.380 nan 0.000 0.423 10 V N 1.640 121.524 119.914 -0.050 0.000 2.295 10 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 10 V C 1.928 177.972 176.094 -0.083 0.000 1.049 10 V CA 1.654 63.873 62.300 -0.135 0.000 1.024 10 V CB -0.402 31.220 31.823 -0.336 0.000 0.648 10 V HN 0.283 nan 8.190 nan 0.000 0.447 11 K N 0.007 120.367 120.400 -0.067 0.000 2.209 11 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 11 K C 2.152 178.786 176.600 0.056 0.000 1.048 11 K CA 1.340 57.622 56.287 -0.008 0.000 0.940 11 K CB -0.290 32.200 32.500 -0.017 0.000 0.729 11 K HN 0.524 nan 8.250 nan 0.000 0.451 12 A N 1.272 124.120 122.820 0.047 0.000 1.861 12 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 12 A C 2.355 179.990 177.584 0.085 0.000 1.199 12 A CA 1.214 53.285 52.037 0.056 0.000 0.613 12 A CB -0.634 18.390 19.000 0.040 0.000 0.846 12 A HN 0.258 nan 8.150 nan 0.000 0.446 13 A N -1.709 121.175 122.820 0.107 0.000 1.972 13 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 13 A C 2.072 179.766 177.584 0.183 0.000 1.169 13 A CA 1.281 53.404 52.037 0.143 0.000 0.635 13 A CB -0.780 18.323 19.000 0.173 0.000 0.810 13 A HN 0.830 nan 8.150 nan 0.000 0.446 14 W N 0.487 121.778 121.300 -0.014 0.000 2.476 14 W HA -0.049 4.611 4.660 -0.000 0.000 0.281 14 W C 2.040 178.556 176.519 -0.006 0.000 1.230 14 W CA 0.997 58.333 57.345 -0.014 0.000 1.287 14 W CB -0.207 29.205 29.460 -0.081 0.000 1.108 14 W HN 0.415 nan 8.180 nan 0.000 0.567 15 G N 1.173 110.041 108.800 0.113 0.000 2.446 15 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 15 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 15 G C 1.556 176.429 174.900 -0.046 0.000 1.168 15 G CA 0.793 45.906 45.100 0.022 0.000 0.771 15 G HN 0.028 nan 8.290 nan 0.000 0.551 16 K N 0.304 120.698 120.400 -0.009 0.000 2.209 16 K HA 0.015 4.334 4.320 -0.000 0.000 0.204 16 K C 2.498 179.078 176.600 -0.033 0.000 1.048 16 K CA 0.447 56.733 56.287 -0.002 0.000 0.940 16 K CB -0.567 31.959 32.500 0.044 0.000 0.729 16 K HN 0.292 nan 8.250 nan 0.000 0.451 17 V N 0.572 120.399 119.914 -0.145 0.000 2.626 17 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 17 V C 1.749 177.635 176.094 -0.346 0.000 1.067 17 V CA 1.417 63.567 62.300 -0.250 0.000 1.081 17 V CB -1.033 30.379 31.823 -0.685 0.000 0.686 17 V HN 0.585 nan 8.190 nan 0.000 0.468 18 G N 0.518 109.115 108.800 -0.338 0.000 2.684 18 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.332 18 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.332 18 G C 1.117 175.780 174.900 -0.396 0.000 1.306 18 G CA 0.811 45.725 45.100 -0.309 0.000 1.002 18 G HN 1.061 nan 8.290 nan 0.000 0.545 19 A N -1.258 121.293 122.820 -0.448 0.000 2.206 19 A HA 0.207 4.526 4.320 -0.000 0.000 0.211 19 A C 1.712 178.959 177.584 -0.560 0.000 1.158 19 A CA 1.654 53.421 52.037 -0.450 0.000 0.761 19 A CB -0.408 18.350 19.000 -0.404 0.000 0.801 19 A HN 0.699 nan 8.150 nan 0.000 0.473 20 H N -0.339 118.418 119.070 -0.521 0.000 2.556 20 H HA 0.219 4.774 4.556 -0.000 0.000 0.268 20 H C 2.215 176.988 175.328 -0.924 0.000 0.996 20 H CA 0.562 56.132 56.048 -0.798 0.000 1.157 20 H CB -0.364 28.651 29.762 -1.245 0.000 1.355 20 H HN 0.553 nan 8.280 nan 0.000 0.597 21 A N 1.247 123.716 122.820 -0.585 0.000 1.863 21 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 21 A C 2.829 180.291 177.584 -0.204 0.000 1.233 21 A CA 2.098 53.873 52.037 -0.436 0.000 0.655 21 A CB -1.358 17.473 19.000 -0.283 0.000 0.839 21 A HN 0.470 nan 8.150 nan 0.000 0.454 22 G N -1.014 107.706 108.800 -0.133 0.000 2.479 22 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 22 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 22 G C 1.361 176.238 174.900 -0.037 0.000 1.115 22 G CA 1.117 46.190 45.100 -0.045 0.000 0.757 22 G HN 0.739 nan 8.290 nan 0.000 0.560 23 E N -0.429 119.705 120.200 -0.111 0.000 2.028 23 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 23 E C 2.073 178.728 176.600 0.092 0.000 0.984 23 E CA 0.649 57.023 56.400 -0.044 0.000 0.800 23 E CB -0.287 29.352 29.700 -0.102 0.000 0.758 23 E HN 0.677 nan 8.360 nan 0.000 0.448 24 Y N 0.606 120.848 120.300 -0.097 0.000 2.333 24 Y HA -0.133 4.416 4.550 -0.000 0.000 0.290 24 Y C 2.582 178.483 175.900 0.001 0.000 1.144 24 Y CA 0.075 58.121 58.100 -0.089 0.000 1.228 24 Y CB -0.164 38.214 38.460 -0.137 0.000 0.985 24 Y HN 0.166 nan 8.280 nan 0.000 0.542 25 G N -0.068 108.840 108.800 0.179 0.000 2.408 25 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 25 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 25 G C 1.753 176.714 174.900 0.102 0.000 1.150 25 G CA 0.785 45.971 45.100 0.142 0.000 0.776 25 G HN 0.425 nan 8.290 nan 0.000 0.542 26 A N 0.086 122.964 122.820 0.096 0.000 2.072 26 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 26 A C 2.025 179.660 177.584 0.085 0.000 1.156 26 A CA 1.515 53.607 52.037 0.092 0.000 0.701 26 A CB -0.161 18.884 19.000 0.075 0.000 0.816 26 A HN 0.430 nan 8.150 nan 0.000 0.458 27 E N 0.019 120.277 120.200 0.097 0.000 2.112 27 E HA -0.029 4.320 4.350 -0.000 0.000 0.190 27 E C 2.151 178.776 176.600 0.042 0.000 0.979 27 E CA 0.727 57.179 56.400 0.088 0.000 0.814 27 E CB -0.138 29.632 29.700 0.116 0.000 0.762 27 E HN 0.539 nan 8.360 nan 0.000 0.460 28 A N 1.386 124.227 122.820 0.034 0.000 1.858 28 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 28 A C 2.176 179.708 177.584 -0.086 0.000 1.190 28 A CA 1.137 53.167 52.037 -0.012 0.000 0.617 28 A CB -0.841 18.169 19.000 0.017 0.000 0.827 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 L N -0.786 120.371 121.223 -0.110 0.000 1.963 29 L HA -0.321 4.019 4.340 -0.000 0.000 0.220 29 L C 2.751 179.389 176.870 -0.388 0.000 1.076 29 L CA 2.304 56.949 54.840 -0.325 0.000 0.772 29 L CB -0.703 41.290 42.059 -0.110 0.000 0.892 29 L HN 0.641 nan 8.230 nan 0.000 0.435 30 E N 0.042 120.230 120.200 -0.020 0.000 2.097 30 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 30 E C 2.326 178.970 176.600 0.072 0.000 1.000 30 E CA 1.449 57.939 56.400 0.149 0.000 0.804 30 E CB 0.041 29.841 29.700 0.166 0.000 0.740 30 E HN 0.347 nan 8.360 nan 0.000 0.454 31 R N -0.115 120.385 120.500 -0.001 0.000 2.081 31 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 31 R C 2.586 178.893 176.300 0.012 0.000 1.131 31 R CA 1.721 57.820 56.100 -0.001 0.000 0.960 31 R CB -0.350 29.939 30.300 -0.018 0.000 0.856 31 R HN 0.361 nan 8.270 nan 0.000 0.436 32 M N 0.129 119.702 119.600 -0.045 0.000 2.117 32 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 32 M C 1.362 177.735 176.300 0.121 0.000 1.065 32 M CA 1.776 57.123 55.300 0.079 0.000 1.114 32 M CB -0.047 32.448 32.600 -0.175 0.000 1.361 32 M HN 0.002 nan 8.290 nan 0.000 0.408 33 F N 0.636 120.649 119.950 0.105 0.000 2.134 33 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 33 F C 2.011 177.839 175.800 0.046 0.000 1.097 33 F CA 1.164 59.210 58.000 0.076 0.000 1.264 33 F CB -1.215 37.798 39.000 0.023 0.000 1.001 33 F HN 0.145 nan 8.300 nan 0.000 0.479 34 L N -0.936 120.403 121.223 0.193 0.000 2.109 34 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 34 L C 2.389 179.218 176.870 -0.069 0.000 1.086 34 L CA 1.490 56.368 54.840 0.062 0.000 0.760 34 L CB -1.095 40.987 42.059 0.038 0.000 0.910 34 L HN -0.020 nan 8.230 nan 0.000 0.437 35 S N -1.443 114.136 115.700 -0.202 0.000 2.388 35 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 35 S C 0.290 174.378 174.600 -0.854 0.000 1.034 35 S CA 0.487 58.312 58.200 -0.625 0.000 0.963 35 S CB -0.059 62.565 63.200 -0.960 0.000 0.827 35 S HN 0.220 nan 8.310 nan 0.000 0.481 36 F N 0.994 120.995 119.950 0.087 0.000 2.453 36 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 36 F C -2.276 173.608 175.800 0.140 0.000 1.129 36 F CA -2.388 55.670 58.000 0.096 0.000 1.200 36 F CB 0.997 40.046 39.000 0.081 0.000 1.431 36 F HN -0.045 nan 8.300 nan 0.000 0.503 37 P HA -0.220 nan 4.420 nan 0.000 0.216 37 P C 2.009 179.445 177.300 0.226 0.000 1.153 37 P CA 1.659 64.876 63.100 0.195 0.000 0.858 37 P CB 0.146 31.915 31.700 0.114 0.000 0.789 38 T N -1.360 113.325 114.554 0.218 0.000 2.946 38 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 38 T C 1.488 176.350 174.700 0.270 0.000 1.129 38 T CA 2.026 64.246 62.100 0.200 0.000 1.103 38 T CB -0.967 68.010 68.868 0.180 0.000 0.839 38 T HN 0.317 nan 8.240 nan 0.000 0.544 39 T N -1.465 113.304 114.554 0.358 0.000 3.035 39 T HA 0.145 4.495 4.350 -0.000 0.000 0.259 39 T C 1.782 176.862 174.700 0.634 0.000 1.078 39 T CA 0.302 62.698 62.100 0.492 0.000 1.132 39 T CB -0.188 68.928 68.868 0.413 0.000 0.900 39 T HN 0.411 nan 8.240 nan 0.000 0.480 40 K N 0.865 121.547 120.400 0.471 0.000 2.360 40 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 40 K C 2.205 178.940 176.600 0.226 0.000 1.046 40 K CA 1.203 57.673 56.287 0.305 0.000 0.940 40 K CB -0.471 32.091 32.500 0.104 0.000 0.748 40 K HN 0.274 nan 8.250 nan 0.000 0.465 41 T N 0.027 114.670 114.554 0.149 0.000 3.025 41 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 41 T C 0.822 175.384 174.700 -0.231 0.000 1.126 41 T CA 1.020 63.073 62.100 -0.079 0.000 1.105 41 T CB -0.105 68.640 68.868 -0.206 0.000 0.884 41 T HN 0.262 nan 8.240 nan 0.000 0.522 42 Y N -1.026 119.258 120.300 -0.027 0.000 2.478 42 Y HA 0.334 4.883 4.550 -0.000 0.000 0.261 42 Y C 0.273 175.741 175.900 -0.721 0.000 1.127 42 Y CA -0.246 57.635 58.100 -0.364 0.000 1.288 42 Y CB 0.402 38.562 38.460 -0.499 0.000 1.084 42 Y HN 0.166 nan 8.280 nan 0.000 0.530 43 F N -0.477 119.441 119.950 -0.054 0.000 2.627 43 F HA 0.376 4.903 4.527 -0.000 0.000 0.329 43 F C -2.124 173.562 175.800 -0.190 0.000 1.378 43 F CA -2.550 55.234 58.000 -0.360 0.000 1.134 43 F CB 0.529 39.159 39.000 -0.617 0.000 1.229 43 F HN -0.088 nan 8.300 nan 0.000 0.537 44 P HA -0.159 nan 4.420 nan 0.000 0.215 44 P C 1.499 178.924 177.300 0.209 0.000 1.157 44 P CA 1.448 64.634 63.100 0.143 0.000 0.859 44 P CB -0.081 31.692 31.700 0.121 0.000 0.786 45 H N -2.004 117.151 119.070 0.140 0.000 2.562 45 H HA 0.132 4.688 4.556 -0.000 0.000 0.274 45 H C -0.060 175.506 175.328 0.397 0.000 1.038 45 H CA -0.117 56.059 56.048 0.213 0.000 1.161 45 H CB -1.504 28.378 29.762 0.201 0.000 1.318 45 H HN 0.187 nan 8.280 nan 0.000 0.617 46 F N 1.213 121.008 119.950 -0.259 0.000 2.480 46 F HA 0.162 4.688 4.527 -0.000 0.000 0.329 46 F C 0.109 175.824 175.800 -0.142 0.000 1.091 46 F CA -1.431 56.434 58.000 -0.225 0.000 0.972 46 F CB 1.811 40.665 39.000 -0.243 0.000 1.150 46 F HN -0.005 nan 8.300 nan 0.000 0.467 47 D N 3.989 124.381 120.400 -0.014 0.000 2.500 47 D HA 0.158 4.798 4.640 -0.000 0.000 0.219 47 D C 0.223 176.493 176.300 -0.051 0.000 1.137 47 D CA -0.286 53.696 54.000 -0.031 0.000 0.946 47 D CB 0.437 41.208 40.800 -0.049 0.000 1.022 47 D HN 0.199 nan 8.370 nan 0.000 0.518 48 L N 2.521 123.693 121.223 -0.085 0.000 2.869 48 L HA 0.067 4.407 4.340 -0.000 0.000 0.259 48 L C 0.747 177.590 176.870 -0.046 0.000 1.162 48 L CA 0.234 54.983 54.840 -0.151 0.000 0.975 48 L CB -2.419 39.386 42.059 -0.422 0.000 1.217 48 L HN 0.335 nan 8.230 nan 0.000 0.418 49 S N -3.178 112.514 115.700 -0.013 0.000 2.617 49 S HA 0.106 4.575 4.470 -0.000 0.000 0.269 49 S C 1.392 176.032 174.600 0.067 0.000 1.292 49 S CA -0.384 57.836 58.200 0.034 0.000 1.010 49 S CB 0.896 64.112 63.200 0.026 0.000 0.944 49 S HN 0.447 nan 8.310 nan 0.000 0.536 50 H N 2.345 121.425 119.070 0.018 0.000 2.330 50 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 50 H C 1.868 177.210 175.328 0.024 0.000 1.111 50 H CA 2.434 58.498 56.048 0.027 0.000 1.226 50 H CB -0.803 28.971 29.762 0.020 0.000 1.355 50 H HN 0.773 nan 8.280 nan 0.000 0.485 51 G N -0.940 107.752 108.800 -0.180 0.000 3.042 51 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.212 51 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.212 51 G C 0.267 175.086 174.900 -0.135 0.000 1.166 51 G CA 0.345 45.308 45.100 -0.229 0.000 0.767 51 G HN 0.495 nan 8.290 nan 0.000 0.546 52 S N 0.616 116.260 115.700 -0.093 0.000 3.298 52 S HA 0.117 4.587 4.470 -0.000 0.000 0.389 52 S C 1.814 176.358 174.600 -0.095 0.000 1.186 52 S CA 0.384 58.532 58.200 -0.088 0.000 1.034 52 S CB 0.371 63.523 63.200 -0.079 0.000 0.735 52 S HN 0.560 nan 8.310 nan 0.000 0.510 53 A N 4.875 127.636 122.820 -0.099 0.000 2.066 53 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 53 A C 2.026 179.541 177.584 -0.114 0.000 1.157 53 A CA 1.207 53.192 52.037 -0.086 0.000 0.670 53 A CB -0.265 18.691 19.000 -0.074 0.000 0.804 53 A HN 0.928 nan 8.150 nan 0.000 0.453 54 Q N -0.545 119.132 119.800 -0.205 0.000 2.016 54 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 54 Q C 2.063 177.909 176.000 -0.258 0.000 0.978 54 Q CA 1.586 57.151 55.803 -0.397 0.000 0.833 54 Q CB -0.373 27.926 28.738 -0.732 0.000 0.895 54 Q HN 0.432 nan 8.270 nan 0.000 0.427 55 V N 1.214 121.062 119.914 -0.110 0.000 2.392 55 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 55 V C 1.988 178.160 176.094 0.131 0.000 1.059 55 V CA 1.756 64.130 62.300 0.123 0.000 1.051 55 V CB -0.404 31.497 31.823 0.129 0.000 0.658 55 V HN 0.215 nan 8.190 nan 0.000 0.455 56 K N 0.974 121.398 120.400 0.039 0.000 2.002 56 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 56 K C 2.193 178.833 176.600 0.067 0.000 1.048 56 K CA 1.597 57.906 56.287 0.038 0.000 0.930 56 K CB -1.370 31.125 32.500 -0.008 0.000 0.714 56 K HN 0.465 nan 8.250 nan 0.000 0.438 57 G N -0.621 108.211 108.800 0.053 0.000 2.450 57 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 57 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 57 G C 1.510 176.511 174.900 0.168 0.000 1.130 57 G CA 1.293 46.440 45.100 0.078 0.000 0.760 57 G HN 0.407 nan 8.290 nan 0.000 0.557 58 H N 0.451 119.600 119.070 0.132 0.000 2.403 58 H HA 0.093 4.649 4.556 -0.000 0.000 0.298 58 H C 2.688 178.120 175.328 0.173 0.000 1.059 58 H CA 1.542 57.727 56.048 0.228 0.000 1.363 58 H CB -0.448 29.560 29.762 0.410 0.000 1.410 58 H HN 0.200 nan 8.280 nan 0.000 0.528 59 G N 0.615 109.515 108.800 0.166 0.000 2.440 59 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 59 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 59 G C 1.600 176.530 174.900 0.050 0.000 1.154 59 G CA 0.858 46.009 45.100 0.084 0.000 0.767 59 G HN 0.380 nan 8.290 nan 0.000 0.552 60 K N 0.414 120.845 120.400 0.052 0.000 2.063 60 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 60 K C 2.562 179.185 176.600 0.039 0.000 1.048 60 K CA 1.263 57.573 56.287 0.038 0.000 0.928 60 K CB -0.162 32.357 32.500 0.031 0.000 0.713 60 K HN 0.203 nan 8.250 nan 0.000 0.442 61 K N 0.602 121.015 120.400 0.023 0.000 2.063 61 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 61 K C 2.106 178.691 176.600 -0.025 0.000 1.048 61 K CA 1.334 57.622 56.287 0.001 0.000 0.928 61 K CB -0.123 32.370 32.500 -0.013 0.000 0.713 61 K HN -0.027 nan 8.250 nan 0.000 0.442 62 V N 1.196 121.064 119.914 -0.076 0.000 2.358 62 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 62 V C 2.370 178.519 176.094 0.090 0.000 1.047 62 V CA 1.901 64.188 62.300 -0.021 0.000 1.035 62 V CB -0.664 31.137 31.823 -0.037 0.000 0.658 62 V HN 0.333 nan 8.190 nan 0.000 0.452 63 A N 0.142 123.045 122.820 0.138 0.000 1.883 63 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 63 A C 2.003 179.743 177.584 0.259 0.000 1.186 63 A CA 2.227 54.428 52.037 0.273 0.000 0.624 63 A CB -0.765 18.361 19.000 0.211 0.000 0.822 63 A HN 0.526 nan 8.150 nan 0.000 0.444 64 D N -0.099 120.393 120.400 0.153 0.000 2.149 64 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 64 D C 2.147 178.505 176.300 0.097 0.000 0.990 64 D CA 1.525 55.598 54.000 0.123 0.000 0.839 64 D CB -0.374 40.474 40.800 0.079 0.000 0.948 64 D HN 0.456 nan 8.370 nan 0.000 0.460 65 A N 0.267 123.134 122.820 0.079 0.000 1.968 65 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 65 A C 2.334 179.937 177.584 0.032 0.000 1.169 65 A CA 0.581 52.651 52.037 0.055 0.000 0.638 65 A CB -0.480 18.554 19.000 0.057 0.000 0.812 65 A HN 0.197 nan 8.150 nan 0.000 0.446 66 L N -0.869 120.376 121.223 0.036 0.000 2.156 66 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 66 L C 2.606 179.375 176.870 -0.168 0.000 1.095 66 L CA 1.572 56.377 54.840 -0.058 0.000 0.770 66 L CB -0.678 41.315 42.059 -0.111 0.000 0.914 66 L HN 0.332 nan 8.230 nan 0.000 0.439 67 T N -0.655 113.890 114.554 -0.015 0.000 2.821 67 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 67 T C 1.788 176.474 174.700 -0.024 0.000 1.046 67 T CA 1.187 63.304 62.100 0.030 0.000 1.139 67 T CB -0.271 68.766 68.868 0.282 0.000 0.871 67 T HN 0.287 nan 8.240 nan 0.000 0.454 68 N N 1.539 120.243 118.700 0.007 0.000 2.289 68 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 68 N C 1.899 177.422 175.510 0.021 0.000 1.016 68 N CA 1.352 54.405 53.050 0.005 0.000 0.872 68 N CB -0.196 38.321 38.487 0.050 0.000 0.973 68 N HN 0.415 nan 8.380 nan 0.000 0.433 69 A N 0.434 123.272 122.820 0.030 0.000 1.874 69 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 69 A C 2.511 180.172 177.584 0.128 0.000 1.189 69 A CA 1.196 53.291 52.037 0.096 0.000 0.615 69 A CB -0.722 18.338 19.000 0.100 0.000 0.830 69 A HN 0.129 nan 8.150 nan 0.000 0.443 70 V N -0.024 119.880 119.914 -0.017 0.000 2.407 70 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 70 V C 1.965 178.006 176.094 -0.089 0.000 1.055 70 V CA 1.502 63.696 62.300 -0.176 0.000 1.049 70 V CB -1.115 30.443 31.823 -0.441 0.000 0.662 70 V HN 0.553 nan 8.190 nan 0.000 0.455 71 A N -0.991 121.763 122.820 -0.111 0.000 3.126 71 A HA 0.485 4.805 4.320 -0.000 0.000 0.268 71 A C 0.393 177.794 177.584 -0.305 0.000 1.605 71 A CA 0.059 51.986 52.037 -0.184 0.000 1.305 71 A CB -0.860 17.997 19.000 -0.237 0.000 1.160 71 A HN 0.807 nan 8.150 nan 0.000 0.609 72 H N -0.772 118.305 119.070 0.010 0.000 2.738 72 H HA -0.129 4.427 4.556 -0.000 0.000 0.246 72 H C 1.009 176.348 175.328 0.019 0.000 1.213 72 H CA 0.254 56.309 56.048 0.011 0.000 0.765 72 H CB -0.853 28.914 29.762 0.008 0.000 1.482 72 H HN 0.388 nan 8.280 nan 0.000 0.341 73 V N 0.880 120.877 119.914 0.139 0.000 2.278 73 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 73 V C 1.584 177.726 176.094 0.080 0.000 1.062 73 V CA 2.758 65.131 62.300 0.122 0.000 1.038 73 V CB -0.104 31.785 31.823 0.110 0.000 0.646 73 V HN 0.405 nan 8.190 nan 0.000 0.447 74 D N -0.072 120.367 120.400 0.065 0.000 2.407 74 D HA -0.025 4.615 4.640 -0.000 0.000 0.234 74 D C 0.454 176.765 176.300 0.017 0.000 1.029 74 D CA 1.276 55.298 54.000 0.036 0.000 0.937 74 D CB -0.175 40.643 40.800 0.031 0.000 0.882 74 D HN 0.686 nan 8.370 nan 0.000 0.531 75 D N -1.008 119.404 120.400 0.020 0.000 3.602 75 D HA 0.102 4.742 4.640 -0.000 0.000 0.275 75 D C 1.011 177.302 176.300 -0.016 0.000 1.348 75 D CA -0.135 53.856 54.000 -0.016 0.000 0.768 75 D CB -0.168 40.601 40.800 -0.052 0.000 1.373 75 D HN -0.169 nan 8.370 nan 0.000 0.683 76 M N 0.435 120.029 119.600 -0.010 0.000 2.098 76 M HA 0.067 4.547 4.480 -0.000 0.000 0.262 76 M C -0.790 175.480 176.300 -0.051 0.000 1.072 76 M CA 1.285 56.571 55.300 -0.024 0.000 1.133 76 M CB -0.913 31.653 32.600 -0.056 0.000 1.344 76 M HN 0.193 nan 8.290 nan 0.000 0.414 77 P HA -0.271 nan 4.420 nan 0.000 0.214 77 P C 0.757 178.019 177.300 -0.063 0.000 1.164 77 P CA 2.263 65.321 63.100 -0.070 0.000 0.942 77 P CB -0.495 31.167 31.700 -0.062 0.000 0.791 78 N N 0.267 118.932 118.700 -0.059 0.000 2.137 78 N HA -0.177 4.562 4.740 -0.000 0.000 0.190 78 N C 1.805 177.281 175.510 -0.057 0.000 1.017 78 N CA 2.066 55.080 53.050 -0.060 0.000 0.859 78 N CB -0.909 37.536 38.487 -0.070 0.000 1.002 78 N HN 0.128 nan 8.380 nan 0.000 0.428 79 A N 0.123 122.912 122.820 -0.052 0.000 1.898 79 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 79 A C 1.927 179.508 177.584 -0.006 0.000 1.181 79 A CA 0.980 53.006 52.037 -0.019 0.000 0.620 79 A CB -0.450 18.567 19.000 0.028 0.000 0.819 79 A HN 0.367 nan 8.150 nan 0.000 0.442 80 L N 0.842 122.049 121.223 -0.027 0.000 2.653 80 L HA 0.023 4.363 4.340 -0.000 0.000 0.231 80 L C 2.356 179.198 176.870 -0.045 0.000 1.153 80 L CA 0.578 55.400 54.840 -0.031 0.000 0.933 80 L CB -0.347 41.677 42.059 -0.059 0.000 1.175 80 L HN 0.565 nan 8.230 nan 0.000 0.473 81 S N 1.381 117.051 115.700 -0.050 0.000 2.390 81 S HA -0.367 4.103 4.470 -0.000 0.000 0.234 81 S C 2.174 176.736 174.600 -0.064 0.000 1.063 81 S CA 1.596 59.759 58.200 -0.063 0.000 1.108 81 S CB -0.480 62.690 63.200 -0.051 0.000 0.975 81 S HN 0.431 nan 8.310 nan 0.000 0.442 82 A N 2.030 124.826 122.820 -0.039 0.000 1.858 82 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 82 A C 2.447 180.016 177.584 -0.025 0.000 1.190 82 A CA 1.569 53.587 52.037 -0.031 0.000 0.617 82 A CB -1.010 17.985 19.000 -0.009 0.000 0.827 82 A HN 0.565 nan 8.150 nan 0.000 0.443 83 L N -0.064 121.164 121.223 0.009 0.000 2.353 83 L HA -0.152 4.187 4.340 -0.000 0.000 0.220 83 L C 2.697 179.615 176.870 0.080 0.000 1.133 83 L CA 0.948 55.831 54.840 0.073 0.000 0.798 83 L CB -0.342 41.798 42.059 0.135 0.000 0.922 83 L HN 0.363 nan 8.230 nan 0.000 0.445 84 S N -0.402 115.278 115.700 -0.034 0.000 2.338 84 S HA -0.180 4.290 4.470 -0.000 0.000 0.218 84 S C 1.559 176.054 174.600 -0.175 0.000 1.032 84 S CA 1.171 59.302 58.200 -0.115 0.000 0.999 84 S CB -0.148 62.951 63.200 -0.168 0.000 0.905 84 S HN 0.465 nan 8.310 nan 0.000 0.439 85 D N 1.454 121.718 120.400 -0.227 0.000 2.116 85 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 85 D C 2.002 178.230 176.300 -0.120 0.000 0.998 85 D CA 0.784 54.589 54.000 -0.326 0.000 0.836 85 D CB -0.352 40.317 40.800 -0.219 0.000 0.951 85 D HN 0.193 nan 8.370 nan 0.000 0.449 86 L N 0.949 122.129 121.223 -0.073 0.000 1.989 86 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 86 L C 2.046 178.862 176.870 -0.090 0.000 1.071 86 L CA 2.054 56.846 54.840 -0.081 0.000 0.749 86 L CB -0.919 41.062 42.059 -0.130 0.000 0.890 86 L HN 0.116 nan 8.230 nan 0.000 0.431 87 H N -0.825 118.248 119.070 0.004 0.000 2.428 87 H HA 0.040 4.595 4.556 -0.000 0.000 0.296 87 H C 2.077 177.407 175.328 0.003 0.000 1.062 87 H CA 1.397 57.471 56.048 0.043 0.000 1.350 87 H CB 0.182 30.032 29.762 0.146 0.000 1.403 87 H HN 0.518 nan 8.280 nan 0.000 0.533 88 A N -0.555 122.254 122.820 -0.019 0.000 1.924 88 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 88 A C 1.651 179.301 177.584 0.110 0.000 1.198 88 A CA 0.625 52.519 52.037 -0.238 0.000 0.657 88 A CB -0.225 18.381 19.000 -0.656 0.000 0.852 88 A HN 0.434 nan 8.150 nan 0.000 0.454 89 H N -0.991 118.059 119.070 -0.032 0.000 2.306 89 H HA 0.055 4.611 4.556 -0.000 0.000 0.307 89 H C 2.080 177.429 175.328 0.035 0.000 1.061 89 H CA 1.210 57.270 56.048 0.019 0.000 1.359 89 H CB 0.194 29.956 29.762 0.000 0.000 1.407 89 H HN 0.324 nan 8.280 nan 0.000 0.517 90 K N 0.934 121.428 120.400 0.157 0.000 2.076 90 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 90 K C 1.885 178.522 176.600 0.062 0.000 1.051 90 K CA 0.679 57.012 56.287 0.078 0.000 0.949 90 K CB 0.236 32.758 32.500 0.036 0.000 0.726 90 K HN 0.190 nan 8.250 nan 0.000 0.443 91 L N 0.119 121.384 121.223 0.071 0.000 2.416 91 L HA 0.124 4.464 4.340 -0.000 0.000 0.216 91 L C 0.188 177.172 176.870 0.189 0.000 1.098 91 L CA -0.123 54.773 54.840 0.094 0.000 0.840 91 L CB 0.170 42.257 42.059 0.048 0.000 0.981 91 L HN 0.114 nan 8.230 nan 0.000 0.462 92 R N 0.314 120.948 120.500 0.223 0.000 3.333 92 R HA -0.125 4.215 4.340 -0.000 0.000 0.256 92 R C -0.557 175.973 176.300 0.384 0.000 1.010 92 R CA 0.176 56.468 56.100 0.319 0.000 0.680 92 R CB -2.855 27.582 30.300 0.230 0.000 1.102 92 R HN 0.087 nan 8.270 nan 0.000 0.440 93 V N 1.527 121.645 119.914 0.340 0.000 2.529 93 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 93 V C 1.364 177.631 176.094 0.288 0.000 1.028 93 V CA -0.176 62.230 62.300 0.177 0.000 1.074 93 V CB 0.960 32.709 31.823 -0.123 0.000 0.958 93 V HN 0.178 nan 8.190 nan 0.000 0.481 94 D N 6.883 127.430 120.400 0.245 0.000 2.493 94 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 94 D C -1.514 174.915 176.300 0.214 0.000 1.142 94 D CA -1.319 52.806 54.000 0.208 0.000 0.872 94 D CB 1.803 42.710 40.800 0.180 0.000 1.173 94 D HN 0.260 nan 8.370 nan 0.000 0.467 95 P HA -0.147 nan 4.420 nan 0.000 0.218 95 P C 1.554 179.017 177.300 0.271 0.000 1.149 95 P CA 0.330 63.664 63.100 0.390 0.000 0.817 95 P CB 0.249 32.101 31.700 0.253 0.000 0.785 96 V N 0.357 120.348 119.914 0.128 0.000 2.392 96 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 96 V C 1.591 177.685 176.094 0.000 0.000 1.059 96 V CA 2.195 64.528 62.300 0.056 0.000 1.051 96 V CB -1.331 30.508 31.823 0.027 0.000 0.658 96 V HN 0.137 nan 8.190 nan 0.000 0.455 97 N N -0.915 117.751 118.700 -0.056 0.000 2.513 97 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 97 N C 1.444 176.775 175.510 -0.298 0.000 1.056 97 N CA 1.330 54.255 53.050 -0.207 0.000 0.907 97 N CB -0.217 38.088 38.487 -0.303 0.000 0.954 97 N HN 0.555 nan 8.380 nan 0.000 0.445 98 F N 1.124 121.014 119.950 -0.101 0.000 2.335 98 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 98 F C 2.072 177.813 175.800 -0.098 0.000 1.091 98 F CA 0.652 58.586 58.000 -0.111 0.000 1.399 98 F CB 0.095 39.029 39.000 -0.110 0.000 1.067 98 F HN -0.116 nan 8.300 nan 0.000 0.520 99 K N 0.163 120.607 120.400 0.074 0.000 2.217 99 K HA -0.041 4.278 4.320 -0.000 0.000 0.202 99 K C 1.874 178.431 176.600 -0.071 0.000 1.051 99 K CA 0.967 57.259 56.287 0.007 0.000 0.952 99 K CB -0.229 32.263 32.500 -0.014 0.000 0.736 99 K HN 0.308 nan 8.250 nan 0.000 0.453 100 L N 0.453 121.559 121.223 -0.195 0.000 2.179 100 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 100 L C 2.244 178.997 176.870 -0.195 0.000 1.096 100 L CA 0.300 54.895 54.840 -0.409 0.000 0.779 100 L CB -0.224 41.412 42.059 -0.705 0.000 0.922 100 L HN 0.130 nan 8.230 nan 0.000 0.443 101 L N -1.014 120.137 121.223 -0.119 0.000 2.127 101 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 101 L C 2.500 179.380 176.870 0.017 0.000 1.080 101 L CA 1.491 56.293 54.840 -0.063 0.000 0.768 101 L CB -0.375 41.625 42.059 -0.098 0.000 0.924 101 L HN -0.003 nan 8.230 nan 0.000 0.444 102 S N -0.997 114.733 115.700 0.050 0.000 2.400 102 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 102 S C 1.924 176.605 174.600 0.136 0.000 1.025 102 S CA 1.415 59.671 58.200 0.094 0.000 0.993 102 S CB -0.690 62.566 63.200 0.093 0.000 0.808 102 S HN 0.677 nan 8.310 nan 0.000 0.478 103 H N -0.039 119.050 119.070 0.030 0.000 2.307 103 H HA -0.065 4.491 4.556 -0.000 0.000 0.303 103 H C 1.859 177.230 175.328 0.070 0.000 1.073 103 H CA 1.631 57.716 56.048 0.061 0.000 1.338 103 H CB -0.251 29.538 29.762 0.045 0.000 1.389 103 H HN 0.397 nan 8.280 nan 0.000 0.503 104 C N 1.038 120.289 119.300 -0.080 0.000 2.422 104 C HA -0.069 4.391 4.460 -0.000 0.000 0.286 104 C C 2.715 177.647 174.990 -0.096 0.000 1.412 104 C CA 0.055 58.995 59.018 -0.132 0.000 1.786 104 C CB -1.066 26.676 27.740 0.003 0.000 1.835 104 C HN 0.491 nan 8.230 nan 0.000 0.533 105 L N 0.025 121.234 121.223 -0.024 0.000 2.209 105 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 105 L C 2.156 179.042 176.870 0.026 0.000 1.094 105 L CA 1.593 56.457 54.840 0.041 0.000 0.790 105 L CB -0.669 41.456 42.059 0.109 0.000 0.932 105 L HN 0.285 nan 8.230 nan 0.000 0.447 106 L N -2.114 119.112 121.223 0.004 0.000 2.270 106 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 106 L C 2.183 178.899 176.870 -0.257 0.000 1.104 106 L CA 0.248 55.088 54.840 0.001 0.000 0.804 106 L CB -0.231 41.920 42.059 0.154 0.000 0.937 106 L HN 0.009 nan 8.230 nan 0.000 0.450 107 V N -0.999 118.742 119.914 -0.288 0.000 2.667 107 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 107 V C 2.405 178.304 176.094 -0.325 0.000 1.065 107 V CA 1.890 63.982 62.300 -0.347 0.000 1.083 107 V CB -0.480 31.133 31.823 -0.350 0.000 0.692 107 V HN 0.425 nan 8.190 nan 0.000 0.468 108 T N 0.285 114.696 114.554 -0.239 0.000 2.896 108 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 108 T C 1.845 176.381 174.700 -0.273 0.000 1.050 108 T CA 0.994 62.977 62.100 -0.194 0.000 1.140 108 T CB -0.157 68.657 68.868 -0.091 0.000 0.877 108 T HN 0.150 nan 8.240 nan 0.000 0.457 109 L N 1.365 122.419 121.223 -0.281 0.000 2.044 109 L HA 0.197 4.536 4.340 -0.000 0.000 0.205 109 L C 2.779 179.376 176.870 -0.455 0.000 1.075 109 L CA 1.410 56.081 54.840 -0.282 0.000 0.747 109 L CB -1.328 40.694 42.059 -0.063 0.000 0.903 109 L HN 0.220 nan 8.230 nan 0.000 0.435 110 A N -0.817 121.492 122.820 -0.852 0.000 1.978 110 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 110 A C 2.250 179.494 177.584 -0.566 0.000 1.170 110 A CA 1.617 52.968 52.037 -1.142 0.000 0.636 110 A CB -0.738 17.323 19.000 -1.565 0.000 0.810 110 A HN 0.377 nan 8.150 nan 0.000 0.448 111 A N -2.522 119.992 122.820 -0.510 0.000 2.238 111 A HA 0.122 4.442 4.320 -0.000 0.000 0.208 111 A C 1.622 178.809 177.584 -0.663 0.000 1.177 111 A CA 0.803 52.539 52.037 -0.502 0.000 0.804 111 A CB -0.398 18.300 19.000 -0.504 0.000 0.823 111 A HN 0.621 nan 8.150 nan 0.000 0.482 112 H N -1.500 117.359 119.070 -0.353 0.000 3.205 112 H HA 0.324 4.879 4.556 -0.000 0.000 0.252 112 H C -0.251 174.970 175.328 -0.178 0.000 1.015 112 H CA 0.325 56.182 56.048 -0.318 0.000 1.192 112 H CB 0.599 29.984 29.762 -0.629 0.000 1.474 112 H HN 0.319 nan 8.280 nan 0.000 0.484 113 L N 3.417 124.602 121.223 -0.063 0.000 2.637 113 L HA 0.236 4.576 4.340 -0.000 0.000 0.241 113 L C -1.693 175.196 176.870 0.031 0.000 1.398 113 L CA -1.273 53.577 54.840 0.017 0.000 0.895 113 L CB 1.633 43.735 42.059 0.072 0.000 1.183 113 L HN -0.082 nan 8.230 nan 0.000 0.497 114 P HA -0.229 nan 4.420 nan 0.000 0.216 114 P C 1.400 178.741 177.300 0.068 0.000 1.150 114 P CA 1.610 64.725 63.100 0.024 0.000 0.837 114 P CB 0.578 32.272 31.700 -0.010 0.000 0.786 115 A N 0.964 123.819 122.820 0.057 0.000 1.898 115 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 115 A C 2.217 179.848 177.584 0.077 0.000 1.181 115 A CA 1.478 53.550 52.037 0.058 0.000 0.620 115 A CB -0.804 18.222 19.000 0.043 0.000 0.819 115 A HN 0.207 nan 8.150 nan 0.000 0.442 116 E N -0.831 119.429 120.200 0.100 0.000 2.086 116 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 116 E C 0.584 177.273 176.600 0.147 0.000 0.975 116 E CA 0.143 56.609 56.400 0.110 0.000 0.813 116 E CB -0.704 29.065 29.700 0.115 0.000 0.768 116 E HN 0.475 nan 8.360 nan 0.000 0.457 117 F N 4.544 124.506 119.950 0.019 0.000 2.494 117 F HA -0.050 4.477 4.527 -0.000 0.000 0.378 117 F C 0.468 176.292 175.800 0.039 0.000 1.176 117 F CA 0.110 58.121 58.000 0.018 0.000 1.329 117 F CB -0.788 38.194 39.000 -0.029 0.000 1.774 117 F HN -0.173 nan 8.300 nan 0.000 0.681 118 T N 0.655 115.168 114.554 -0.069 0.000 2.899 118 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 118 T C -1.495 173.110 174.700 -0.158 0.000 1.004 118 T CA -1.841 60.218 62.100 -0.069 0.000 1.043 118 T CB 1.539 70.392 68.868 -0.024 0.000 1.013 118 T HN 0.023 nan 8.240 nan 0.000 0.518 119 P HA -0.139 nan 4.420 nan 0.000 0.216 119 P C 1.659 178.890 177.300 -0.116 0.000 1.154 119 P CA 1.765 64.811 63.100 -0.089 0.000 0.865 119 P CB -0.271 31.399 31.700 -0.051 0.000 0.789 120 A N -0.828 121.943 122.820 -0.081 0.000 1.877 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 120 A C 2.272 179.818 177.584 -0.063 0.000 1.186 120 A CA 2.092 54.090 52.037 -0.065 0.000 0.620 120 A CB -1.669 17.308 19.000 -0.039 0.000 0.822 120 A HN 0.056 nan 8.150 nan 0.000 0.443 121 V N -0.282 119.591 119.914 -0.069 0.000 2.515 121 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 121 V C 2.381 178.435 176.094 -0.066 0.000 1.058 121 V CA 2.095 64.366 62.300 -0.048 0.000 1.064 121 V CB -1.305 30.503 31.823 -0.025 0.000 0.675 121 V HN 0.851 nan 8.190 nan 0.000 0.461 122 H N 0.755 119.593 119.070 -0.387 0.000 2.352 122 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 122 H C 2.242 177.471 175.328 -0.166 0.000 1.097 122 H CA 1.506 57.241 56.048 -0.521 0.000 1.311 122 H CB 0.127 29.425 29.762 -0.774 0.000 1.377 122 H HN 0.422 nan 8.280 nan 0.000 0.504 123 A N 0.070 122.825 122.820 -0.108 0.000 1.930 123 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 123 A C 2.584 180.169 177.584 0.003 0.000 1.175 123 A CA 1.479 53.453 52.037 -0.105 0.000 0.627 123 A CB -0.585 18.338 19.000 -0.128 0.000 0.815 123 A HN 0.487 nan 8.150 nan 0.000 0.443 124 S N -0.187 115.523 115.700 0.017 0.000 2.368 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 124 S C 1.769 176.435 174.600 0.111 0.000 1.030 124 S CA 1.353 59.581 58.200 0.048 0.000 0.999 124 S CB -0.327 62.887 63.200 0.023 0.000 0.844 124 S HN 0.358 nan 8.310 nan 0.000 0.459 125 L N 2.347 123.654 121.223 0.140 0.000 2.017 125 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 125 L C 2.295 179.325 176.870 0.267 0.000 1.073 125 L CA 1.609 56.585 54.840 0.227 0.000 0.745 125 L CB -1.177 41.038 42.059 0.261 0.000 0.894 125 L HN 0.341 nan 8.230 nan 0.000 0.432 126 D N -0.147 120.384 120.400 0.219 0.000 2.158 126 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 126 D C 1.865 178.236 176.300 0.118 0.000 0.995 126 D CA 1.195 55.302 54.000 0.178 0.000 0.846 126 D CB 0.332 41.224 40.800 0.153 0.000 0.941 126 D HN 0.373 nan 8.370 nan 0.000 0.456 127 K N -0.604 119.862 120.400 0.110 0.000 2.103 127 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 127 K C 2.140 178.793 176.600 0.088 0.000 1.052 127 K CA 0.480 56.812 56.287 0.074 0.000 0.945 127 K CB -0.267 32.271 32.500 0.063 0.000 0.722 127 K HN 0.143 nan 8.250 nan 0.000 0.443 128 F N 2.200 122.146 119.950 -0.007 0.000 2.075 128 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 128 F C 1.732 177.509 175.800 -0.039 0.000 1.113 128 F CA 1.368 59.349 58.000 -0.032 0.000 1.218 128 F CB -0.274 38.703 39.000 -0.038 0.000 0.984 128 F HN -0.148 nan 8.300 nan 0.000 0.472 129 L N -0.096 121.082 121.223 -0.075 0.000 2.201 129 L HA -0.128 4.211 4.340 -0.000 0.000 0.212 129 L C 2.710 179.485 176.870 -0.159 0.000 1.105 129 L CA 0.900 55.640 54.840 -0.168 0.000 0.775 129 L CB -1.190 40.900 42.059 0.052 0.000 0.913 129 L HN 0.283 nan 8.230 nan 0.000 0.440 130 A N -0.521 122.245 122.820 -0.090 0.000 1.897 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 130 A C 2.514 180.010 177.584 -0.147 0.000 1.181 130 A CA 1.834 53.821 52.037 -0.083 0.000 0.620 130 A CB -0.430 18.550 19.000 -0.034 0.000 0.821 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 S N -0.398 115.196 115.700 -0.176 0.000 2.387 131 S HA -0.088 4.381 4.470 -0.000 0.000 0.226 131 S C 1.860 176.290 174.600 -0.284 0.000 1.026 131 S CA 1.253 59.336 58.200 -0.195 0.000 0.972 131 S CB -0.344 62.761 63.200 -0.158 0.000 0.814 131 S HN 0.315 nan 8.310 nan 0.000 0.477 132 V N 1.783 121.446 119.914 -0.419 0.000 2.343 132 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 132 V C 2.417 178.289 176.094 -0.370 0.000 1.051 132 V CA 1.806 63.844 62.300 -0.436 0.000 1.036 132 V CB -0.852 30.624 31.823 -0.579 0.000 0.654 132 V HN 0.423 nan 8.190 nan 0.000 0.451 133 S N -0.367 115.125 115.700 -0.348 0.000 2.368 133 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 133 S C 2.090 176.388 174.600 -0.503 0.000 1.030 133 S CA 1.961 59.875 58.200 -0.476 0.000 0.999 133 S CB -0.428 62.612 63.200 -0.267 0.000 0.844 133 S HN 0.678 nan 8.310 nan 0.000 0.459 134 T N 2.068 116.437 114.554 -0.308 0.000 2.788 134 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 134 T C 1.917 176.469 174.700 -0.246 0.000 1.044 134 T CA 1.161 63.121 62.100 -0.234 0.000 1.139 134 T CB -0.388 68.388 68.868 -0.152 0.000 0.867 134 T HN 0.182 nan 8.240 nan 0.000 0.454 135 V N 1.542 121.302 119.914 -0.256 0.000 2.295 135 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 135 V C 2.424 178.357 176.094 -0.269 0.000 1.049 135 V CA 1.447 63.614 62.300 -0.222 0.000 1.024 135 V CB -0.626 31.080 31.823 -0.195 0.000 0.648 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.629 121.623 121.223 -0.383 0.000 2.275 136 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 136 L C 2.097 178.683 176.870 -0.475 0.000 1.119 136 L CA 1.732 56.320 54.840 -0.419 0.000 0.790 136 L CB -0.767 40.948 42.059 -0.573 0.000 0.919 136 L HN 0.572 nan 8.230 nan 0.000 0.443 137 T N -5.218 109.042 114.554 -0.489 0.000 3.134 137 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 137 T C 1.661 176.249 174.700 -0.186 0.000 1.027 137 T CA 0.317 62.208 62.100 -0.349 0.000 0.913 137 T CB 0.210 68.972 68.868 -0.178 0.000 1.046 137 T HN 0.291 nan 8.240 nan 0.000 0.553 138 S N 1.548 117.126 115.700 -0.204 0.000 2.383 138 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 138 S C 1.679 176.230 174.600 -0.081 0.000 1.026 138 S CA 0.460 58.590 58.200 -0.116 0.000 0.981 138 S CB -0.482 62.642 63.200 -0.126 0.000 0.818 138 S HN 0.285 nan 8.310 nan 0.000 0.472 139 K N 0.587 120.888 120.400 -0.165 0.000 2.743 139 K HA 0.266 4.586 4.320 -0.000 0.000 0.219 139 K C 0.330 176.955 176.600 0.041 0.000 1.003 139 K CA 0.274 56.495 56.287 -0.109 0.000 1.156 139 K CB -0.832 31.495 32.500 -0.289 0.000 0.932 139 K HN 0.747 nan 8.250 nan 0.000 0.490 140 Y N -1.112 119.208 120.300 0.033 0.000 2.673 140 Y HA 0.199 4.749 4.550 -0.000 0.000 0.278 140 Y C 0.827 176.742 175.900 0.025 0.000 1.127 140 Y CA -0.814 57.313 58.100 0.045 0.000 1.261 140 Y CB 0.468 38.947 38.460 0.031 0.000 1.412 140 Y HN -0.135 nan 8.280 nan 0.000 0.496 141 R N 0.000 120.610 120.500 0.183 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.154 56.100 0.090 0.000 0.921 141 R CB 0.000 30.330 30.300 0.050 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535