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 1ygf_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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 L N 3.085 124.329 121.223 0.035 0.000 2.453 2 L HA 0.565 4.904 4.340 -0.002 0.000 0.272 2 L C 1.053 177.937 176.870 0.022 0.000 1.182 2 L CA 0.525 55.389 54.840 0.040 0.000 0.858 2 L CB 1.061 43.158 42.059 0.064 0.000 1.120 2 L HN 1.054 nan 8.230 nan 0.000 0.474 3 S N 1.988 117.697 115.700 0.015 0.000 2.713 3 S HA 0.480 4.949 4.470 -0.002 0.000 0.283 3 S C -1.974 172.628 174.600 0.003 0.000 1.161 3 S CA -1.401 56.803 58.200 0.007 0.000 0.999 3 S CB 1.755 64.957 63.200 0.003 0.000 1.039 3 S HN 0.342 nan 8.310 nan 0.000 0.548 4 P HA -0.202 nan 4.420 nan 0.000 0.214 4 P C 1.629 178.925 177.300 -0.005 0.000 1.172 4 P CA 2.585 65.684 63.100 -0.002 0.000 0.925 4 P CB -0.339 31.360 31.700 -0.001 0.000 0.793 5 A N -0.787 122.031 122.820 -0.005 0.000 1.972 5 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 5 A C 2.045 179.624 177.584 -0.008 0.000 1.169 5 A CA 2.001 54.034 52.037 -0.007 0.000 0.635 5 A CB -1.436 17.560 19.000 -0.006 0.000 0.810 5 A HN 0.119 nan 8.150 nan 0.000 0.446 6 D N -0.009 120.388 120.400 -0.004 0.000 2.116 6 D HA -0.166 4.472 4.640 -0.002 0.000 0.193 6 D C 1.924 178.211 176.300 -0.022 0.000 0.998 6 D CA 1.677 55.676 54.000 -0.000 0.000 0.836 6 D CB -0.189 40.621 40.800 0.016 0.000 0.951 6 D HN 0.504 nan 8.370 nan 0.000 0.449 7 K N -0.165 120.219 120.400 -0.027 0.000 2.057 7 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 7 K C 2.240 178.807 176.600 -0.055 0.000 1.050 7 K CA 1.112 57.366 56.287 -0.055 0.000 0.935 7 K CB -0.165 32.314 32.500 -0.034 0.000 0.715 7 K HN 0.005 nan 8.250 nan 0.000 0.439 8 T N 1.106 115.643 114.554 -0.029 0.000 2.684 8 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 8 T C 1.477 176.167 174.700 -0.017 0.000 1.036 8 T CA 1.712 63.800 62.100 -0.020 0.000 1.148 8 T CB -0.424 68.438 68.868 -0.010 0.000 0.863 8 T HN 0.331 nan 8.240 nan 0.000 0.436 9 N N 0.399 119.089 118.700 -0.016 0.000 2.058 9 N HA -0.090 4.649 4.740 -0.002 0.000 0.191 9 N C 1.934 177.442 175.510 -0.004 0.000 1.037 9 N CA 1.040 54.088 53.050 -0.004 0.000 0.848 9 N CB -0.319 38.167 38.487 -0.002 0.000 1.021 9 N HN 0.086 nan 8.380 nan 0.000 0.422 10 V N 1.923 121.806 119.914 -0.053 0.000 2.252 10 V HA -0.282 3.837 4.120 -0.002 0.000 0.249 10 V C 2.169 178.217 176.094 -0.077 0.000 1.056 10 V CA 1.696 63.919 62.300 -0.130 0.000 1.022 10 V CB -0.441 31.155 31.823 -0.378 0.000 0.641 10 V HN 0.306 nan 8.190 nan 0.000 0.445 11 K N -0.301 120.050 120.400 -0.083 0.000 2.152 11 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 11 K C 2.219 178.841 176.600 0.037 0.000 1.048 11 K CA 1.478 57.750 56.287 -0.025 0.000 0.933 11 K CB -0.336 32.143 32.500 -0.035 0.000 0.721 11 K HN 0.520 nan 8.250 nan 0.000 0.447 12 A N 1.257 124.096 122.820 0.031 0.000 1.898 12 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 12 A C 2.343 179.973 177.584 0.077 0.000 1.183 12 A CA 1.480 53.545 52.037 0.046 0.000 0.622 12 A CB -0.442 18.577 19.000 0.032 0.000 0.824 12 A HN 0.295 nan 8.150 nan 0.000 0.444 13 A N -1.632 121.250 122.820 0.104 0.000 1.898 13 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 13 A C 2.116 179.804 177.584 0.172 0.000 1.181 13 A CA 1.250 53.375 52.037 0.147 0.000 0.620 13 A CB -0.813 18.305 19.000 0.197 0.000 0.819 13 A HN 0.798 nan 8.150 nan 0.000 0.442 14 W N 0.722 122.032 121.300 0.017 0.000 2.519 14 W HA -0.051 4.608 4.660 -0.001 0.000 0.266 14 W C 2.060 178.588 176.519 0.015 0.000 1.253 14 W CA 0.902 58.262 57.345 0.025 0.000 1.274 14 W CB -0.244 29.207 29.460 -0.015 0.000 1.114 14 W HN 0.435 nan 8.180 nan 0.000 0.596 15 G N 1.190 110.071 108.800 0.135 0.000 2.514 15 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 15 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 15 G C 1.545 176.443 174.900 -0.004 0.000 1.198 15 G CA 0.879 46.014 45.100 0.058 0.000 0.780 15 G HN 0.038 nan 8.290 nan 0.000 0.565 16 K N 0.424 120.825 120.400 0.002 0.000 2.362 16 K HA 0.056 4.375 4.320 -0.002 0.000 0.200 16 K C 2.505 179.079 176.600 -0.043 0.000 1.046 16 K CA 0.303 56.590 56.287 -0.001 0.000 0.952 16 K CB -0.408 32.111 32.500 0.032 0.000 0.753 16 K HN 0.306 nan 8.250 nan 0.000 0.466 17 V N 0.778 120.593 119.914 -0.165 0.000 2.295 17 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 17 V C 1.913 177.811 176.094 -0.328 0.000 1.049 17 V CA 1.785 63.885 62.300 -0.333 0.000 1.024 17 V CB -1.144 30.173 31.823 -0.844 0.000 0.648 17 V HN 0.572 nan 8.190 nan 0.000 0.447 18 G N 0.350 108.987 108.800 -0.271 0.000 2.685 18 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.329 18 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.329 18 G C 0.855 175.572 174.900 -0.304 0.000 1.271 18 G CA 0.827 45.796 45.100 -0.217 0.000 1.003 18 G HN 1.386 nan 8.290 nan 0.000 0.549 19 A N -0.141 122.433 122.820 -0.409 0.000 2.648 19 A HA 0.513 4.832 4.320 -0.002 0.000 0.269 19 A C 1.121 178.251 177.584 -0.757 0.000 1.392 19 A CA 1.047 52.801 52.037 -0.472 0.000 1.019 19 A CB -0.428 18.331 19.000 -0.402 0.000 1.009 19 A HN 0.658 nan 8.150 nan 0.000 0.565 20 H N -1.551 117.222 119.070 -0.496 0.000 3.170 20 H HA 0.271 4.825 4.556 -0.002 0.000 0.264 20 H C 2.179 177.001 175.328 -0.843 0.000 1.113 20 H CA 0.555 56.133 56.048 -0.784 0.000 1.194 20 H CB -0.043 28.954 29.762 -1.275 0.000 1.553 20 H HN 0.534 nan 8.280 nan 0.000 0.538 21 A N 1.581 124.097 122.820 -0.507 0.000 1.891 21 A HA -0.289 4.030 4.320 -0.002 0.000 0.221 21 A C 2.704 180.223 177.584 -0.109 0.000 1.394 21 A CA 2.619 54.499 52.037 -0.263 0.000 0.730 21 A CB -1.500 17.470 19.000 -0.050 0.000 0.845 21 A HN 0.459 nan 8.150 nan 0.000 0.471 22 G N -0.691 108.070 108.800 -0.065 0.000 2.606 22 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.221 22 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.221 22 G C 1.483 176.386 174.900 0.005 0.000 1.152 22 G CA 1.718 46.813 45.100 -0.008 0.000 0.765 22 G HN 0.861 nan 8.290 nan 0.000 0.595 23 E N -0.664 119.509 120.200 -0.044 0.000 2.110 23 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 23 E C 2.127 178.827 176.600 0.167 0.000 0.988 23 E CA 0.803 57.219 56.400 0.027 0.000 0.804 23 E CB -0.362 29.337 29.700 -0.002 0.000 0.745 23 E HN 0.759 nan 8.360 nan 0.000 0.458 24 Y N -0.217 120.019 120.300 -0.107 0.000 2.243 24 Y HA -0.010 4.538 4.550 -0.002 0.000 0.293 24 Y C 2.617 178.506 175.900 -0.018 0.000 1.124 24 Y CA 0.107 58.141 58.100 -0.111 0.000 1.159 24 Y CB -0.197 38.143 38.460 -0.200 0.000 1.008 24 Y HN 0.238 nan 8.280 nan 0.000 0.527 25 G N 0.465 109.369 108.800 0.174 0.000 2.440 25 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 25 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 25 G C 1.805 176.748 174.900 0.072 0.000 1.154 25 G CA 1.104 46.275 45.100 0.118 0.000 0.767 25 G HN 0.445 nan 8.290 nan 0.000 0.552 26 A N 0.976 123.845 122.820 0.083 0.000 1.862 26 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 26 A C 2.113 179.732 177.584 0.059 0.000 1.251 26 A CA 2.395 54.478 52.037 0.075 0.000 0.673 26 A CB -1.038 18.005 19.000 0.071 0.000 0.843 26 A HN 0.460 nan 8.150 nan 0.000 0.458 27 E N -0.658 119.585 120.200 0.071 0.000 2.065 27 E HA -0.239 4.110 4.350 -0.002 0.000 0.201 27 E C 2.216 178.814 176.600 -0.002 0.000 1.016 27 E CA 1.591 58.022 56.400 0.051 0.000 0.818 27 E CB -0.346 29.405 29.700 0.085 0.000 0.749 27 E HN 0.577 nan 8.360 nan 0.000 0.453 28 A N 0.851 123.669 122.820 -0.004 0.000 1.873 28 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 28 A C 2.261 179.768 177.584 -0.128 0.000 1.193 28 A CA 1.610 53.618 52.037 -0.048 0.000 0.629 28 A CB -0.897 18.101 19.000 -0.004 0.000 0.826 28 A HN 0.355 nan 8.150 nan 0.000 0.447 29 L N -0.986 120.144 121.223 -0.154 0.000 2.042 29 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 29 L C 2.773 179.345 176.870 -0.497 0.000 1.076 29 L CA 1.912 56.517 54.840 -0.391 0.000 0.749 29 L CB -0.437 41.487 42.059 -0.225 0.000 0.893 29 L HN 0.572 nan 8.230 nan 0.000 0.432 30 E N 0.003 120.123 120.200 -0.134 0.000 2.077 30 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 30 E C 2.339 178.920 176.600 -0.032 0.000 0.989 30 E CA 1.115 57.529 56.400 0.023 0.000 0.800 30 E CB 0.095 29.848 29.700 0.088 0.000 0.746 30 E HN 0.376 nan 8.360 nan 0.000 0.452 31 R N -0.013 120.442 120.500 -0.075 0.000 2.105 31 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 31 R C 2.466 178.701 176.300 -0.108 0.000 1.135 31 R CA 1.582 57.632 56.100 -0.084 0.000 0.967 31 R CB -0.242 30.001 30.300 -0.096 0.000 0.861 31 R HN 0.285 nan 8.270 nan 0.000 0.442 32 M N -0.214 119.288 119.600 -0.164 0.000 2.086 32 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 32 M C 1.268 177.530 176.300 -0.062 0.000 1.067 32 M CA 1.770 57.001 55.300 -0.115 0.000 1.116 32 M CB -0.002 32.423 32.600 -0.291 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.435 120.392 119.950 0.011 0.000 2.146 33 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 33 F C 2.107 177.902 175.800 -0.008 0.000 1.096 33 F CA 1.095 59.098 58.000 0.005 0.000 1.275 33 F CB -1.013 37.971 39.000 -0.028 0.000 1.008 33 F HN 0.125 nan 8.300 nan 0.000 0.480 34 L N -1.254 120.045 121.223 0.126 0.000 2.056 34 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 34 L C 2.417 179.247 176.870 -0.066 0.000 1.078 34 L CA 1.359 56.219 54.840 0.033 0.000 0.749 34 L CB -0.816 41.246 42.059 0.005 0.000 0.901 34 L HN 0.104 nan 8.230 nan 0.000 0.433 35 S N -0.728 114.852 115.700 -0.201 0.000 2.348 35 S HA 0.009 4.478 4.470 -0.002 0.000 0.219 35 S C 0.562 174.824 174.600 -0.563 0.000 1.033 35 S CA 0.834 58.745 58.200 -0.481 0.000 0.974 35 S CB -0.056 62.650 63.200 -0.823 0.000 0.868 35 S HN 0.200 nan 8.310 nan 0.000 0.459 36 F N 1.368 121.360 119.950 0.070 0.000 2.319 36 F HA 0.396 4.922 4.527 -0.002 0.000 0.356 36 F C -2.242 173.626 175.800 0.115 0.000 1.100 36 F CA -2.277 55.771 58.000 0.080 0.000 1.220 36 F CB 1.061 40.104 39.000 0.072 0.000 1.506 36 F HN 0.035 nan 8.300 nan 0.000 0.512 37 P HA -0.145 nan 4.420 nan 0.000 0.222 37 P C 1.736 179.152 177.300 0.194 0.000 1.147 37 P CA 1.325 64.535 63.100 0.183 0.000 0.790 37 P CB -0.102 31.664 31.700 0.110 0.000 0.780 38 T N -3.389 111.284 114.554 0.198 0.000 2.849 38 T HA -0.185 4.164 4.350 -0.002 0.000 0.270 38 T C 1.716 176.551 174.700 0.224 0.000 1.066 38 T CA 1.928 64.128 62.100 0.167 0.000 1.130 38 T CB -1.877 67.084 68.868 0.155 0.000 0.864 38 T HN 0.241 nan 8.240 nan 0.000 0.481 39 T N -0.196 114.550 114.554 0.320 0.000 3.051 39 T HA 0.043 4.391 4.350 -0.002 0.000 0.269 39 T C 1.698 176.718 174.700 0.533 0.000 1.127 39 T CA 0.614 62.983 62.100 0.449 0.000 1.107 39 T CB -0.503 68.598 68.868 0.388 0.000 0.898 39 T HN 0.449 nan 8.240 nan 0.000 0.517 40 K N 1.173 121.781 120.400 0.346 0.000 2.432 40 K HA -0.012 4.307 4.320 -0.002 0.000 0.196 40 K C 2.498 179.184 176.600 0.143 0.000 1.038 40 K CA 1.293 57.699 56.287 0.198 0.000 0.986 40 K CB -0.265 32.261 32.500 0.043 0.000 0.782 40 K HN 0.679 nan 8.250 nan 0.000 0.485 41 T N -1.839 112.748 114.554 0.056 0.000 3.007 41 T HA -0.140 4.208 4.350 -0.002 0.000 0.270 41 T C 1.441 175.977 174.700 -0.273 0.000 1.107 41 T CA 0.885 62.895 62.100 -0.151 0.000 1.118 41 T CB -0.269 68.425 68.868 -0.289 0.000 0.889 41 T HN 0.176 nan 8.240 nan 0.000 0.506 42 Y N -0.144 120.234 120.300 0.131 0.000 2.500 42 Y HA 0.422 4.971 4.550 -0.002 0.000 0.270 42 Y C 0.492 176.190 175.900 -0.337 0.000 1.134 42 Y CA -0.856 57.194 58.100 -0.083 0.000 1.293 42 Y CB 0.157 38.550 38.460 -0.111 0.000 1.063 42 Y HN 0.233 nan 8.280 nan 0.000 0.534 43 F N 0.910 120.846 119.950 -0.023 0.000 2.739 43 F HA 0.355 4.881 4.527 -0.002 0.000 0.345 43 F C -1.778 173.912 175.800 -0.182 0.000 1.373 43 F CA -2.630 55.179 58.000 -0.318 0.000 1.160 43 F CB 0.454 39.127 39.000 -0.545 0.000 1.137 43 F HN -0.095 nan 8.300 nan 0.000 0.524 44 P HA -0.162 nan 4.420 nan 0.000 0.222 44 P C 1.349 178.770 177.300 0.202 0.000 1.153 44 P CA 1.540 64.725 63.100 0.140 0.000 0.798 44 P CB -0.038 31.731 31.700 0.114 0.000 0.796 45 H N -1.915 117.219 119.070 0.106 0.000 2.470 45 H HA 0.080 4.635 4.556 -0.002 0.000 0.289 45 H C 0.838 176.331 175.328 0.274 0.000 1.033 45 H CA -0.203 55.944 56.048 0.165 0.000 1.331 45 H CB -1.500 28.365 29.762 0.173 0.000 1.414 45 H HN 0.015 nan 8.280 nan 0.000 0.545 46 F N 2.445 122.192 119.950 -0.340 0.000 2.485 46 F HA 0.128 4.654 4.527 -0.002 0.000 0.327 46 F C 0.782 176.503 175.800 -0.132 0.000 1.203 46 F CA -0.699 57.157 58.000 -0.239 0.000 1.295 46 F CB 0.422 39.270 39.000 -0.253 0.000 1.191 46 F HN 0.071 nan 8.300 nan 0.000 0.588 47 D N 2.194 122.563 120.400 -0.053 0.000 2.443 47 D HA 0.214 4.853 4.640 -0.002 0.000 0.221 47 D C -0.144 176.128 176.300 -0.046 0.000 1.097 47 D CA -0.070 53.899 54.000 -0.052 0.000 0.865 47 D CB 0.054 40.805 40.800 -0.082 0.000 1.034 47 D HN 0.431 nan 8.370 nan 0.000 0.511 48 L N 2.654 123.838 121.223 -0.064 0.000 2.737 48 L HA 0.161 4.500 4.340 -0.002 0.000 0.236 48 L C 0.795 177.643 176.870 -0.036 0.000 1.219 48 L CA -0.397 54.370 54.840 -0.121 0.000 1.021 48 L CB -0.511 41.343 42.059 -0.341 0.000 1.291 48 L HN 0.286 nan 8.230 nan 0.000 0.470 49 S N -2.245 113.451 115.700 -0.007 0.000 2.580 49 S HA 0.113 4.582 4.470 -0.002 0.000 0.274 49 S C 0.057 174.696 174.600 0.064 0.000 1.329 49 S CA -0.650 57.571 58.200 0.036 0.000 1.036 49 S CB 0.638 63.855 63.200 0.027 0.000 0.919 49 S HN 0.359 nan 8.310 nan 0.000 0.515 50 H N 1.311 120.392 119.070 0.019 0.000 3.192 50 H HA 0.308 4.862 4.556 -0.002 0.000 0.295 50 H C 1.589 176.930 175.328 0.022 0.000 0.943 50 H CA 1.701 57.765 56.048 0.026 0.000 1.416 50 H CB -0.619 29.153 29.762 0.017 0.000 1.434 50 H HN 1.220 nan 8.280 nan 0.000 0.565 51 G N 3.077 111.574 108.800 -0.506 0.000 2.176 51 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.253 51 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.253 51 G C 0.490 175.302 174.900 -0.146 0.000 0.979 51 G CA 0.364 45.243 45.100 -0.369 0.000 0.641 51 G HN 0.972 nan 8.290 nan 0.000 0.530 52 S N 0.505 116.153 115.700 -0.087 0.000 2.575 52 S HA 0.450 4.919 4.470 -0.002 0.000 0.295 52 S C 1.877 176.443 174.600 -0.058 0.000 1.267 52 S CA 0.788 58.952 58.200 -0.060 0.000 1.074 52 S CB 0.797 63.968 63.200 -0.048 0.000 0.829 52 S HN 1.733 nan 8.310 nan 0.000 0.497 53 A N 4.338 127.119 122.820 -0.065 0.000 2.178 53 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 53 A C 2.100 179.638 177.584 -0.076 0.000 1.157 53 A CA 1.398 53.402 52.037 -0.056 0.000 0.689 53 A CB -0.443 18.526 19.000 -0.052 0.000 0.787 53 A HN 0.944 nan 8.150 nan 0.000 0.465 54 Q N -0.594 119.119 119.800 -0.146 0.000 2.212 54 Q HA -0.053 4.286 4.340 -0.002 0.000 0.199 54 Q C 1.883 177.800 176.000 -0.139 0.000 0.950 54 Q CA 1.270 56.891 55.803 -0.303 0.000 0.863 54 Q CB -0.013 28.357 28.738 -0.613 0.000 0.944 54 Q HN 0.540 nan 8.270 nan 0.000 0.465 55 V N 0.942 120.868 119.914 0.020 0.000 2.358 55 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 55 V C 2.125 178.334 176.094 0.192 0.000 1.047 55 V CA 1.327 63.760 62.300 0.221 0.000 1.035 55 V CB -0.491 31.452 31.823 0.199 0.000 0.658 55 V HN 0.176 nan 8.190 nan 0.000 0.452 56 K N 0.949 121.402 120.400 0.090 0.000 2.152 56 K HA -0.106 4.212 4.320 -0.002 0.000 0.206 56 K C 2.109 178.763 176.600 0.090 0.000 1.048 56 K CA 1.611 57.939 56.287 0.069 0.000 0.933 56 K CB -0.790 31.724 32.500 0.023 0.000 0.721 56 K HN 0.580 nan 8.250 nan 0.000 0.447 57 G N -0.982 107.883 108.800 0.108 0.000 2.662 57 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.212 57 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.212 57 G C 1.416 176.447 174.900 0.219 0.000 1.141 57 G CA 0.211 45.384 45.100 0.122 0.000 0.797 57 G HN 0.319 nan 8.290 nan 0.000 0.531 58 H N 1.065 120.248 119.070 0.188 0.000 2.343 58 H HA 0.063 4.617 4.556 -0.002 0.000 0.303 58 H C 2.663 178.115 175.328 0.207 0.000 1.068 58 H CA 1.690 57.909 56.048 0.285 0.000 1.359 58 H CB -0.604 29.464 29.762 0.510 0.000 1.402 58 H HN 0.171 nan 8.280 nan 0.000 0.515 59 G N 0.986 109.880 108.800 0.157 0.000 2.574 59 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.220 59 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.220 59 G C 1.797 176.727 174.900 0.049 0.000 1.173 59 G CA 1.127 46.264 45.100 0.061 0.000 0.772 59 G HN 0.435 nan 8.290 nan 0.000 0.585 60 K N 0.466 120.909 120.400 0.073 0.000 2.032 60 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 60 K C 2.601 179.245 176.600 0.072 0.000 1.048 60 K CA 1.423 57.750 56.287 0.066 0.000 0.927 60 K CB -0.164 32.373 32.500 0.060 0.000 0.712 60 K HN 0.250 nan 8.250 nan 0.000 0.441 61 K N 0.161 120.609 120.400 0.081 0.000 2.147 61 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 61 K C 2.011 178.643 176.600 0.053 0.000 1.049 61 K CA 1.078 57.418 56.287 0.088 0.000 0.936 61 K CB -0.001 32.589 32.500 0.151 0.000 0.722 61 K HN 0.029 nan 8.250 nan 0.000 0.446 62 V N 1.258 121.165 119.914 -0.012 0.000 2.488 62 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 62 V C 2.254 178.389 176.094 0.069 0.000 1.046 62 V CA 1.840 64.130 62.300 -0.016 0.000 1.053 62 V CB -0.315 31.440 31.823 -0.114 0.000 0.679 62 V HN 0.310 nan 8.190 nan 0.000 0.458 63 A N -0.769 122.129 122.820 0.130 0.000 2.119 63 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 63 A C 1.862 179.599 177.584 0.255 0.000 1.152 63 A CA 1.370 53.575 52.037 0.280 0.000 0.708 63 A CB -0.360 18.821 19.000 0.301 0.000 0.805 63 A HN 0.495 nan 8.150 nan 0.000 0.460 64 D N 0.029 120.518 120.400 0.147 0.000 2.194 64 D HA 0.063 4.702 4.640 -0.002 0.000 0.204 64 D C 2.153 178.497 176.300 0.074 0.000 0.964 64 D CA 1.274 55.342 54.000 0.114 0.000 0.846 64 D CB -0.139 40.712 40.800 0.085 0.000 0.962 64 D HN 0.387 nan 8.370 nan 0.000 0.490 65 A N 0.189 123.043 122.820 0.057 0.000 1.968 65 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 65 A C 2.270 179.838 177.584 -0.025 0.000 1.169 65 A CA 0.569 52.623 52.037 0.029 0.000 0.638 65 A CB -0.464 18.559 19.000 0.039 0.000 0.812 65 A HN 0.183 nan 8.150 nan 0.000 0.446 66 L N -1.015 120.171 121.223 -0.062 0.000 2.072 66 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 66 L C 2.758 179.422 176.870 -0.343 0.000 1.079 66 L CA 1.644 56.343 54.840 -0.235 0.000 0.752 66 L CB -0.929 40.884 42.059 -0.410 0.000 0.906 66 L HN 0.301 nan 8.230 nan 0.000 0.436 67 T N -0.377 114.064 114.554 -0.187 0.000 2.699 67 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 67 T C 1.668 176.304 174.700 -0.105 0.000 1.036 67 T CA 2.091 64.132 62.100 -0.098 0.000 1.147 67 T CB -0.322 68.679 68.868 0.223 0.000 0.862 67 T HN 0.291 nan 8.240 nan 0.000 0.446 68 N N 0.758 119.421 118.700 -0.061 0.000 2.270 68 N HA 0.060 4.799 4.740 -0.002 0.000 0.181 68 N C 1.787 177.247 175.510 -0.083 0.000 1.016 68 N CA 0.993 53.995 53.050 -0.080 0.000 0.870 68 N CB -0.267 38.211 38.487 -0.014 0.000 0.979 68 N HN 0.342 nan 8.380 nan 0.000 0.431 69 A N -0.400 122.403 122.820 -0.027 0.000 2.066 69 A HA 0.012 4.331 4.320 -0.002 0.000 0.218 69 A C 2.157 179.788 177.584 0.078 0.000 1.157 69 A CA 0.944 53.013 52.037 0.054 0.000 0.670 69 A CB -0.432 18.599 19.000 0.052 0.000 0.804 69 A HN 0.182 nan 8.150 nan 0.000 0.453 70 V N -0.413 119.474 119.914 -0.046 0.000 2.488 70 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 70 V C 2.895 178.910 176.094 -0.132 0.000 1.046 70 V CA 1.600 63.799 62.300 -0.169 0.000 1.053 70 V CB -0.920 30.711 31.823 -0.321 0.000 0.679 70 V HN 0.558 nan 8.190 nan 0.000 0.458 71 A N -1.437 121.277 122.820 -0.176 0.000 2.172 71 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 71 A C 1.481 178.870 177.584 -0.325 0.000 1.154 71 A CA 1.181 53.067 52.037 -0.252 0.000 0.701 71 A CB -0.462 18.345 19.000 -0.322 0.000 0.789 71 A HN 0.682 nan 8.150 nan 0.000 0.465 72 H N -1.750 117.323 119.070 0.005 0.000 2.492 72 H HA 0.185 4.740 4.556 -0.002 0.000 0.264 72 H C 1.279 176.620 175.328 0.021 0.000 1.150 72 H CA -0.226 55.830 56.048 0.012 0.000 0.962 72 H CB -0.057 29.713 29.762 0.014 0.000 1.766 72 H HN 0.157 nan 8.280 nan 0.000 0.589 73 V N 0.489 120.457 119.914 0.091 0.000 2.909 73 V HA -0.201 3.918 4.120 -0.002 0.000 0.265 73 V C 1.092 177.234 176.094 0.079 0.000 1.128 73 V CA 2.006 64.355 62.300 0.080 0.000 1.149 73 V CB 0.055 31.876 31.823 -0.003 0.000 0.725 73 V HN 0.379 nan 8.190 nan 0.000 0.511 74 D N -0.999 119.448 120.400 0.078 0.000 2.369 74 D HA 0.099 4.738 4.640 -0.002 0.000 0.211 74 D C 0.453 176.780 176.300 0.045 0.000 1.077 74 D CA 0.367 54.398 54.000 0.053 0.000 0.842 74 D CB 0.557 41.383 40.800 0.042 0.000 0.947 74 D HN 0.486 nan 8.370 nan 0.000 0.509 75 D N -0.143 120.294 120.400 0.061 0.000 3.007 75 D HA 0.152 4.791 4.640 -0.002 0.000 0.363 75 D C 1.481 177.802 176.300 0.035 0.000 1.474 75 D CA -0.059 53.954 54.000 0.022 0.000 0.767 75 D CB 0.130 40.910 40.800 -0.033 0.000 1.227 75 D HN -0.156 nan 8.370 nan 0.000 0.471 76 M N -0.063 119.571 119.600 0.057 0.000 2.149 76 M HA -0.054 4.425 4.480 -0.002 0.000 0.261 76 M C -0.840 175.469 176.300 0.014 0.000 1.064 76 M CA 1.668 56.999 55.300 0.051 0.000 1.102 76 M CB -1.087 31.541 32.600 0.047 0.000 1.369 76 M HN 0.094 nan 8.290 nan 0.000 0.408 77 P HA -0.126 nan 4.420 nan 0.000 0.215 77 P C 0.653 177.948 177.300 -0.008 0.000 1.157 77 P CA 1.261 64.354 63.100 -0.011 0.000 0.868 77 P CB -0.197 31.496 31.700 -0.013 0.000 0.788 78 N N -1.167 117.525 118.700 -0.013 0.000 2.424 78 N HA 0.059 4.798 4.740 -0.002 0.000 0.178 78 N C 1.478 176.976 175.510 -0.020 0.000 1.060 78 N CA 0.740 53.778 53.050 -0.020 0.000 0.901 78 N CB -0.115 38.351 38.487 -0.035 0.000 0.979 78 N HN 0.095 nan 8.380 nan 0.000 0.451 79 A N 0.881 123.697 122.820 -0.008 0.000 1.975 79 A HA 0.154 4.473 4.320 -0.002 0.000 0.215 79 A C 1.951 179.572 177.584 0.061 0.000 1.170 79 A CA 0.442 52.499 52.037 0.034 0.000 0.656 79 A CB -0.159 18.920 19.000 0.131 0.000 0.821 79 A HN 0.128 nan 8.150 nan 0.000 0.449 80 L N -0.810 120.437 121.223 0.039 0.000 2.640 80 L HA 0.102 4.440 4.340 -0.002 0.000 0.230 80 L C 2.234 179.119 176.870 0.025 0.000 1.123 80 L CA 0.294 55.151 54.840 0.030 0.000 0.900 80 L CB 0.075 42.134 42.059 0.000 0.000 1.146 80 L HN 0.372 nan 8.230 nan 0.000 0.484 81 S N 0.725 116.437 115.700 0.020 0.000 2.407 81 S HA -0.280 4.188 4.470 -0.002 0.000 0.235 81 S C 2.124 176.746 174.600 0.036 0.000 1.036 81 S CA 1.764 59.976 58.200 0.020 0.000 1.013 81 S CB 0.105 63.314 63.200 0.015 0.000 0.820 81 S HN 0.562 nan 8.310 nan 0.000 0.476 82 A N 0.442 123.289 122.820 0.046 0.000 1.897 82 A HA 0.101 4.420 4.320 -0.002 0.000 0.215 82 A C 1.943 179.577 177.584 0.083 0.000 1.181 82 A CA 1.026 53.099 52.037 0.060 0.000 0.620 82 A CB -0.574 18.461 19.000 0.059 0.000 0.821 82 A HN 0.492 nan 8.150 nan 0.000 0.443 83 L N -0.318 120.961 121.223 0.093 0.000 2.376 83 L HA 0.026 4.365 4.340 -0.002 0.000 0.219 83 L C 2.512 179.485 176.870 0.172 0.000 1.133 83 L CA 1.672 56.605 54.840 0.155 0.000 0.816 83 L CB -0.795 41.337 42.059 0.122 0.000 0.933 83 L HN 0.364 nan 8.230 nan 0.000 0.449 84 S N -0.977 114.770 115.700 0.078 0.000 2.371 84 S HA -0.128 4.340 4.470 -0.002 0.000 0.224 84 S C 1.549 176.157 174.600 0.013 0.000 1.029 84 S CA 1.042 59.266 58.200 0.039 0.000 0.978 84 S CB -0.021 63.180 63.200 0.002 0.000 0.833 84 S HN 0.470 nan 8.310 nan 0.000 0.466 85 D N 1.323 121.732 120.400 0.015 0.000 2.077 85 D HA -0.098 4.541 4.640 -0.002 0.000 0.193 85 D C 2.013 178.291 176.300 -0.037 0.000 0.989 85 D CA 0.887 54.875 54.000 -0.020 0.000 0.831 85 D CB -0.830 40.053 40.800 0.139 0.000 0.979 85 D HN 0.238 nan 8.370 nan 0.000 0.449 86 L N 0.660 121.915 121.223 0.053 0.000 2.026 86 L HA -0.309 4.030 4.340 -0.002 0.000 0.231 86 L C 2.254 179.096 176.870 -0.046 0.000 1.095 86 L CA 2.039 56.892 54.840 0.022 0.000 0.810 86 L CB -0.578 41.514 42.059 0.055 0.000 0.909 86 L HN 0.190 nan 8.230 nan 0.000 0.444 87 H N -1.709 117.345 119.070 -0.026 0.000 2.521 87 H HA 0.069 4.624 4.556 -0.002 0.000 0.286 87 H C 1.845 177.037 175.328 -0.228 0.000 1.034 87 H CA 1.029 57.078 56.048 0.001 0.000 1.278 87 H CB -0.088 29.793 29.762 0.198 0.000 1.386 87 H HN 0.514 nan 8.280 nan 0.000 0.567 88 A N -0.941 121.673 122.820 -0.342 0.000 2.063 88 A HA 0.042 4.361 4.320 -0.002 0.000 0.211 88 A C 1.241 178.452 177.584 -0.622 0.000 1.177 88 A CA 0.583 52.103 52.037 -0.863 0.000 0.759 88 A CB 0.049 18.495 19.000 -0.924 0.000 0.857 88 A HN 0.485 nan 8.150 nan 0.000 0.468 89 H N -2.190 116.773 119.070 -0.180 0.000 2.885 89 H HA 0.260 4.815 4.556 -0.002 0.000 0.260 89 H C 1.794 177.065 175.328 -0.095 0.000 0.985 89 H CA 0.779 56.754 56.048 -0.123 0.000 1.210 89 H CB 0.748 30.462 29.762 -0.080 0.000 1.466 89 H HN 0.380 nan 8.280 nan 0.000 0.493 90 K N 0.598 120.995 120.400 -0.005 0.000 2.353 90 K HA 0.132 4.451 4.320 -0.002 0.000 0.206 90 K C 1.367 177.930 176.600 -0.063 0.000 1.191 90 K CA 0.177 56.447 56.287 -0.027 0.000 0.897 90 K CB 0.536 33.017 32.500 -0.032 0.000 1.283 90 K HN 0.095 nan 8.250 nan 0.000 0.477 91 L N 0.644 121.805 121.223 -0.104 0.000 2.062 91 L HA 0.122 4.460 4.340 -0.002 0.000 0.202 91 L C 0.538 177.391 176.870 -0.028 0.000 1.079 91 L CA 0.750 55.525 54.840 -0.108 0.000 0.755 91 L CB -0.132 41.784 42.059 -0.238 0.000 0.913 91 L HN 0.239 nan 8.230 nan 0.000 0.445 92 R N -0.853 119.618 120.500 -0.049 0.000 3.390 92 R HA -0.103 4.235 4.340 -0.002 0.000 0.280 92 R C -0.767 175.648 176.300 0.191 0.000 1.126 92 R CA -0.274 55.820 56.100 -0.010 0.000 0.757 92 R CB -2.176 28.121 30.300 -0.006 0.000 1.296 92 R HN 0.081 nan 8.270 nan 0.000 0.431 93 V N 1.327 121.349 119.914 0.180 0.000 2.508 93 V HA 0.000 4.119 4.120 -0.002 0.000 0.281 93 V C 0.981 177.258 176.094 0.306 0.000 1.041 93 V CA 0.060 62.352 62.300 -0.015 0.000 1.016 93 V CB 1.254 32.917 31.823 -0.267 0.000 0.984 93 V HN 0.194 nan 8.190 nan 0.000 0.478 94 D N 6.385 126.954 120.400 0.281 0.000 2.525 94 D HA 0.046 4.685 4.640 -0.002 0.000 0.235 94 D C -1.561 174.860 176.300 0.200 0.000 1.137 94 D CA -0.772 53.381 54.000 0.253 0.000 0.868 94 D CB 1.223 42.166 40.800 0.239 0.000 1.180 94 D HN 0.319 nan 8.370 nan 0.000 0.465 95 P HA -0.145 nan 4.420 nan 0.000 0.223 95 P C 1.291 178.638 177.300 0.078 0.000 1.144 95 P CA 0.641 63.702 63.100 -0.066 0.000 0.783 95 P CB -0.011 31.494 31.700 -0.326 0.000 0.771 96 V N -2.350 117.603 119.914 0.066 0.000 2.453 96 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 96 V C 1.537 177.658 176.094 0.045 0.000 1.048 96 V CA 1.909 64.228 62.300 0.031 0.000 1.049 96 V CB -1.897 29.928 31.823 0.004 0.000 0.672 96 V HN 0.011 nan 8.190 nan 0.000 0.457 97 N N 0.283 119.030 118.700 0.078 0.000 2.443 97 N HA -0.025 4.714 4.740 -0.002 0.000 0.184 97 N C 1.392 176.836 175.510 -0.109 0.000 1.037 97 N CA 1.645 54.682 53.050 -0.022 0.000 0.896 97 N CB -0.444 38.018 38.487 -0.042 0.000 0.959 97 N HN 0.594 nan 8.380 nan 0.000 0.442 98 F N 1.340 121.239 119.950 -0.086 0.000 2.163 98 F HA -0.060 4.466 4.527 -0.001 0.000 0.297 98 F C 2.290 178.040 175.800 -0.082 0.000 1.094 98 F CA 0.808 58.754 58.000 -0.090 0.000 1.290 98 F CB -0.133 38.793 39.000 -0.123 0.000 1.017 98 F HN 0.032 nan 8.300 nan 0.000 0.483 99 K N 0.753 121.206 120.400 0.088 0.000 2.209 99 K HA -0.131 4.187 4.320 -0.002 0.000 0.204 99 K C 1.640 178.222 176.600 -0.029 0.000 1.048 99 K CA 1.554 57.850 56.287 0.014 0.000 0.940 99 K CB -0.573 31.910 32.500 -0.028 0.000 0.729 99 K HN 0.323 nan 8.250 nan 0.000 0.451 100 L N 0.313 121.469 121.223 -0.112 0.000 2.095 100 L HA -0.051 4.288 4.340 -0.002 0.000 0.204 100 L C 2.442 179.322 176.870 0.017 0.000 1.080 100 L CA 0.398 55.120 54.840 -0.196 0.000 0.759 100 L CB -0.403 41.414 42.059 -0.402 0.000 0.914 100 L HN 0.217 nan 8.230 nan 0.000 0.439 101 L N -0.666 120.541 121.223 -0.027 0.000 2.156 101 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 101 L C 2.524 179.409 176.870 0.025 0.000 1.095 101 L CA 1.516 56.339 54.840 -0.028 0.000 0.770 101 L CB -0.342 41.643 42.059 -0.122 0.000 0.914 101 L HN 0.069 nan 8.230 nan 0.000 0.439 102 S N -1.083 114.647 115.700 0.051 0.000 2.356 102 S HA -0.274 4.194 4.470 -0.002 0.000 0.223 102 S C 1.942 176.620 174.600 0.129 0.000 1.032 102 S CA 1.468 59.718 58.200 0.083 0.000 1.005 102 S CB -0.772 62.477 63.200 0.081 0.000 0.867 102 S HN 0.729 nan 8.310 nan 0.000 0.449 103 H N 1.002 120.109 119.070 0.061 0.000 2.319 103 H HA -0.093 4.461 4.556 -0.002 0.000 0.299 103 H C 2.071 177.455 175.328 0.093 0.000 1.092 103 H CA 1.709 57.814 56.048 0.095 0.000 1.302 103 H CB -0.840 28.988 29.762 0.110 0.000 1.373 103 H HN 0.393 nan 8.280 nan 0.000 0.497 104 C N -0.079 119.225 119.300 0.006 0.000 2.435 104 C HA -0.044 4.414 4.460 -0.002 0.000 0.279 104 C C 2.784 177.707 174.990 -0.111 0.000 1.321 104 C CA 0.506 59.462 59.018 -0.104 0.000 1.752 104 C CB -1.136 26.606 27.740 0.004 0.000 1.959 104 C HN 0.539 nan 8.230 nan 0.000 0.500 105 L N 0.596 121.802 121.223 -0.028 0.000 2.027 105 L HA -0.046 4.293 4.340 -0.002 0.000 0.206 105 L C 2.369 179.238 176.870 -0.001 0.000 1.074 105 L CA 1.672 56.529 54.840 0.028 0.000 0.745 105 L CB -1.181 40.946 42.059 0.114 0.000 0.898 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 L N -1.768 119.460 121.223 0.009 0.000 1.990 106 L HA -0.285 4.054 4.340 -0.002 0.000 0.213 106 L C 2.516 179.218 176.870 -0.280 0.000 1.072 106 L CA 1.300 56.129 54.840 -0.019 0.000 0.755 106 L CB -0.675 41.440 42.059 0.093 0.000 0.889 106 L HN 0.088 nan 8.230 nan 0.000 0.432 107 V N -0.202 119.516 119.914 -0.327 0.000 2.324 107 V HA -0.352 3.767 4.120 -0.002 0.000 0.250 107 V C 2.552 178.414 176.094 -0.386 0.000 1.060 107 V CA 2.501 64.565 62.300 -0.393 0.000 1.042 107 V CB -0.697 30.890 31.823 -0.395 0.000 0.650 107 V HN 0.572 nan 8.190 nan 0.000 0.450 108 T N 0.860 115.238 114.554 -0.293 0.000 2.643 108 T HA -0.179 4.170 4.350 -0.002 0.000 0.264 108 T C 1.796 176.287 174.700 -0.347 0.000 1.045 108 T CA 1.929 63.862 62.100 -0.279 0.000 1.155 108 T CB -0.445 68.328 68.868 -0.158 0.000 0.863 108 T HN 0.404 nan 8.240 nan 0.000 0.420 109 L N 1.151 122.195 121.223 -0.299 0.000 2.191 109 L HA -0.002 4.337 4.340 -0.002 0.000 0.212 109 L C 2.972 179.596 176.870 -0.411 0.000 1.103 109 L CA 0.984 55.660 54.840 -0.274 0.000 0.769 109 L CB -0.857 41.174 42.059 -0.047 0.000 0.908 109 L HN 0.224 nan 8.230 nan 0.000 0.438 110 A N 0.333 122.709 122.820 -0.739 0.000 1.969 110 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 110 A C 2.529 179.786 177.584 -0.545 0.000 1.169 110 A CA 1.565 53.002 52.037 -0.999 0.000 0.635 110 A CB -0.527 17.710 19.000 -1.271 0.000 0.810 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -1.784 120.721 122.820 -0.524 0.000 2.072 111 A HA -0.005 4.313 4.320 -0.002 0.000 0.216 111 A C 1.861 179.108 177.584 -0.562 0.000 1.156 111 A CA 1.072 52.795 52.037 -0.522 0.000 0.701 111 A CB -0.541 18.097 19.000 -0.603 0.000 0.816 111 A HN 0.650 nan 8.150 nan 0.000 0.458 112 H N -1.177 117.680 119.070 -0.356 0.000 2.582 112 H HA 0.292 4.847 4.556 -0.002 0.000 0.269 112 H C -0.029 175.201 175.328 -0.163 0.000 0.962 112 H CA 0.432 56.304 56.048 -0.293 0.000 1.230 112 H CB 0.353 29.809 29.762 -0.509 0.000 1.445 112 H HN 0.304 nan 8.280 nan 0.000 0.528 113 L N 3.326 124.518 121.223 -0.052 0.000 2.679 113 L HA 0.208 4.547 4.340 -0.002 0.000 0.238 113 L C -1.656 175.237 176.870 0.038 0.000 1.330 113 L CA -1.274 53.577 54.840 0.018 0.000 0.935 113 L CB 1.352 43.452 42.059 0.068 0.000 1.243 113 L HN -0.058 nan 8.230 nan 0.000 0.484 114 P HA -0.146 nan 4.420 nan 0.000 0.221 114 P C 1.394 178.729 177.300 0.059 0.000 1.150 114 P CA 1.057 64.174 63.100 0.028 0.000 0.800 114 P CB 0.585 32.282 31.700 -0.005 0.000 0.787 115 A N 1.457 124.307 122.820 0.049 0.000 1.898 115 A HA -0.134 4.184 4.320 -0.002 0.000 0.216 115 A C 2.018 179.638 177.584 0.061 0.000 1.181 115 A CA 1.470 53.535 52.037 0.047 0.000 0.620 115 A CB -0.694 18.327 19.000 0.035 0.000 0.819 115 A HN 0.275 nan 8.150 nan 0.000 0.442 116 E N -1.748 118.503 120.200 0.086 0.000 2.489 116 E HA 0.084 4.433 4.350 -0.002 0.000 0.204 116 E C -0.065 176.612 176.600 0.127 0.000 1.006 116 E CA -0.421 56.032 56.400 0.089 0.000 0.936 116 E CB -0.345 29.404 29.700 0.083 0.000 1.002 116 E HN 0.436 nan 8.360 nan 0.000 0.488 117 F N 4.631 124.586 119.950 0.008 0.000 2.662 117 F HA 0.092 4.618 4.527 -0.001 0.000 0.365 117 F C 0.486 176.301 175.800 0.025 0.000 1.222 117 F CA -0.259 57.745 58.000 0.007 0.000 1.315 117 F CB -0.325 38.650 39.000 -0.041 0.000 1.711 117 F HN -0.166 nan 8.300 nan 0.000 0.651 118 T N 1.294 115.771 114.554 -0.128 0.000 2.847 118 T HA 0.338 4.687 4.350 -0.002 0.000 0.279 118 T C -1.586 172.996 174.700 -0.196 0.000 0.984 118 T CA -1.747 60.287 62.100 -0.109 0.000 0.988 118 T CB 1.516 70.356 68.868 -0.047 0.000 1.040 118 T HN 0.090 nan 8.240 nan 0.000 0.528 119 P HA -0.138 nan 4.420 nan 0.000 0.213 119 P C 1.802 179.039 177.300 -0.105 0.000 1.176 119 P CA 2.084 65.134 63.100 -0.084 0.000 0.919 119 P CB -0.470 31.206 31.700 -0.041 0.000 0.791 120 A N -0.915 121.859 122.820 -0.076 0.000 1.948 120 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 120 A C 2.321 179.866 177.584 -0.066 0.000 1.177 120 A CA 2.174 54.174 52.037 -0.062 0.000 0.636 120 A CB -1.759 17.218 19.000 -0.039 0.000 0.815 120 A HN 0.109 nan 8.150 nan 0.000 0.449 121 V N -0.957 118.901 119.914 -0.093 0.000 2.871 121 V HA -0.172 3.947 4.120 -0.002 0.000 0.256 121 V C 2.217 178.248 176.094 -0.105 0.000 1.082 121 V CA 1.774 64.028 62.300 -0.077 0.000 1.105 121 V CB -0.926 30.862 31.823 -0.058 0.000 0.713 121 V HN 0.866 nan 8.190 nan 0.000 0.473 122 H N 0.490 119.313 119.070 -0.411 0.000 2.307 122 H HA -0.088 4.467 4.556 -0.001 0.000 0.303 122 H C 2.304 177.564 175.328 -0.114 0.000 1.073 122 H CA 1.250 57.016 56.048 -0.470 0.000 1.338 122 H CB 0.173 29.510 29.762 -0.709 0.000 1.389 122 H HN 0.380 nan 8.280 nan 0.000 0.503 123 A N 0.400 123.151 122.820 -0.114 0.000 1.908 123 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 123 A C 2.597 180.179 177.584 -0.004 0.000 1.181 123 A CA 1.900 53.870 52.037 -0.112 0.000 0.627 123 A CB -0.899 18.032 19.000 -0.115 0.000 0.818 123 A HN 0.492 nan 8.150 nan 0.000 0.445 124 S N -0.465 115.243 115.700 0.015 0.000 2.348 124 S HA -0.085 4.384 4.470 -0.002 0.000 0.221 124 S C 1.832 176.506 174.600 0.124 0.000 1.033 124 S CA 1.433 59.662 58.200 0.049 0.000 1.010 124 S CB -0.444 62.771 63.200 0.025 0.000 0.891 124 S HN 0.495 nan 8.310 nan 0.000 0.442 125 L N 1.123 122.444 121.223 0.164 0.000 2.127 125 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 125 L C 2.222 179.266 176.870 0.291 0.000 1.089 125 L CA 1.241 56.248 54.840 0.279 0.000 0.757 125 L CB -0.378 41.878 42.059 0.328 0.000 0.899 125 L HN 0.266 nan 8.230 nan 0.000 0.434 126 D N -0.170 120.365 120.400 0.226 0.000 2.149 126 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 126 D C 2.167 178.540 176.300 0.120 0.000 0.972 126 D CA 1.197 55.305 54.000 0.180 0.000 0.835 126 D CB 0.226 41.099 40.800 0.122 0.000 0.966 126 D HN 0.106 nan 8.370 nan 0.000 0.476 127 K N -0.862 119.606 120.400 0.112 0.000 2.062 127 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 127 K C 1.935 178.610 176.600 0.125 0.000 1.051 127 K CA 0.572 56.911 56.287 0.086 0.000 0.941 127 K CB -0.275 32.267 32.500 0.071 0.000 0.719 127 K HN 0.096 nan 8.250 nan 0.000 0.440 128 F N 2.331 122.292 119.950 0.018 0.000 2.015 128 F HA -0.276 4.249 4.527 -0.003 0.000 0.297 128 F C 1.784 177.581 175.800 -0.004 0.000 1.141 128 F CA 1.606 59.607 58.000 0.001 0.000 1.192 128 F CB -0.779 38.224 39.000 0.005 0.000 0.957 128 F HN -0.109 nan 8.300 nan 0.000 0.491 129 L N 0.118 121.277 121.223 -0.107 0.000 2.013 129 L HA -0.286 4.053 4.340 -0.002 0.000 0.212 129 L C 2.785 179.554 176.870 -0.167 0.000 1.073 129 L CA 1.493 56.192 54.840 -0.234 0.000 0.753 129 L CB -1.488 40.555 42.059 -0.026 0.000 0.890 129 L HN 0.337 nan 8.230 nan 0.000 0.432 130 A N -0.518 122.263 122.820 -0.066 0.000 1.917 130 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 130 A C 2.513 180.029 177.584 -0.113 0.000 1.182 130 A CA 2.390 54.388 52.037 -0.066 0.000 0.633 130 A CB -0.701 18.282 19.000 -0.029 0.000 0.819 130 A HN 0.428 nan 8.150 nan 0.000 0.448 131 S N -0.721 114.904 115.700 -0.124 0.000 2.368 131 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 131 S C 1.885 176.365 174.600 -0.200 0.000 1.029 131 S CA 1.319 59.441 58.200 -0.130 0.000 0.988 131 S CB -0.438 62.721 63.200 -0.069 0.000 0.838 131 S HN 0.356 nan 8.310 nan 0.000 0.462 132 V N 1.631 121.347 119.914 -0.331 0.000 2.343 132 V HA -0.166 3.952 4.120 -0.002 0.000 0.247 132 V C 2.436 178.395 176.094 -0.225 0.000 1.051 132 V CA 1.840 63.948 62.300 -0.319 0.000 1.036 132 V CB -0.884 30.661 31.823 -0.463 0.000 0.654 132 V HN 0.419 nan 8.190 nan 0.000 0.451 133 S N -0.262 115.319 115.700 -0.198 0.000 2.353 133 S HA -0.233 4.236 4.470 -0.002 0.000 0.222 133 S C 2.101 176.494 174.600 -0.345 0.000 1.035 133 S CA 2.084 60.148 58.200 -0.225 0.000 1.025 133 S CB -0.538 62.590 63.200 -0.119 0.000 0.902 133 S HN 0.690 nan 8.310 nan 0.000 0.440 134 T N 2.265 116.671 114.554 -0.246 0.000 2.699 134 T HA -0.115 4.233 4.350 -0.002 0.000 0.268 134 T C 1.919 176.497 174.700 -0.204 0.000 1.036 134 T CA 1.512 63.478 62.100 -0.223 0.000 1.147 134 T CB -0.561 68.217 68.868 -0.149 0.000 0.862 134 T HN 0.200 nan 8.240 nan 0.000 0.446 135 V N 1.473 121.285 119.914 -0.170 0.000 2.295 135 V HA -0.108 4.011 4.120 -0.002 0.000 0.246 135 V C 2.433 178.441 176.094 -0.143 0.000 1.049 135 V CA 1.491 63.715 62.300 -0.127 0.000 1.024 135 V CB -0.722 31.043 31.823 -0.097 0.000 0.648 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N -0.489 120.611 121.223 -0.204 0.000 2.450 136 L HA -0.108 4.231 4.340 -0.002 0.000 0.224 136 L C 2.134 178.884 176.870 -0.200 0.000 1.149 136 L CA 1.389 56.105 54.840 -0.206 0.000 0.816 136 L CB -0.527 41.364 42.059 -0.280 0.000 0.932 136 L HN 0.311 nan 8.230 nan 0.000 0.449 137 T N -2.031 112.334 114.554 -0.315 0.000 3.044 137 T HA 0.025 4.374 4.350 -0.002 0.000 0.260 137 T C 1.781 176.400 174.700 -0.136 0.000 1.019 137 T CA 0.677 62.546 62.100 -0.385 0.000 0.921 137 T CB 0.215 68.615 68.868 -0.780 0.000 1.053 137 T HN 0.433 nan 8.240 nan 0.000 0.533 138 S N 1.091 116.744 115.700 -0.078 0.000 2.453 138 S HA 0.075 4.544 4.470 -0.002 0.000 0.231 138 S C 1.264 175.878 174.600 0.022 0.000 1.005 138 S CA 0.545 58.719 58.200 -0.043 0.000 0.949 138 S CB -0.229 62.940 63.200 -0.053 0.000 0.774 138 S HN 0.361 nan 8.310 nan 0.000 0.510 139 K N -0.049 120.386 120.400 0.058 0.000 2.832 139 K HA 0.317 4.636 4.320 -0.002 0.000 0.211 139 K C -0.167 176.436 176.600 0.005 0.000 1.112 139 K CA -0.245 56.058 56.287 0.026 0.000 1.108 139 K CB 0.082 32.564 32.500 -0.030 0.000 0.899 139 K HN 0.357 nan 8.250 nan 0.000 0.464 140 Y N 1.616 121.856 120.300 -0.100 0.000 2.337 140 Y HA -0.101 4.447 4.550 -0.002 0.000 0.293 140 Y C 1.080 176.973 175.900 -0.013 0.000 1.123 140 Y CA 0.679 58.733 58.100 -0.077 0.000 1.201 140 Y CB 0.505 38.922 38.460 -0.072 0.000 1.011 140 Y HN 0.152 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.583 120.500 0.139 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535