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 1y5j_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.898 125.138 121.223 0.028 0.000 2.361 2 L HA 0.455 4.799 4.340 0.007 0.000 0.278 2 L C 0.984 177.868 176.870 0.024 0.000 1.113 2 L CA 0.269 55.133 54.840 0.040 0.000 0.849 2 L CB 1.305 43.408 42.059 0.073 0.000 1.155 2 L HN 0.895 nan 8.230 nan 0.000 0.452 3 S N 3.395 119.105 115.700 0.017 0.000 2.645 3 S HA 0.351 4.825 4.470 0.007 0.000 0.266 3 S C -1.837 172.767 174.600 0.006 0.000 1.258 3 S CA -1.167 57.038 58.200 0.008 0.000 0.990 3 S CB 1.225 64.427 63.200 0.004 0.000 0.967 3 S HN 0.385 nan 8.310 nan 0.000 0.556 4 P HA 0.006 nan 4.420 nan 0.000 0.217 4 P C 1.568 178.865 177.300 -0.005 0.000 1.150 4 P CA 1.801 64.900 63.100 -0.002 0.000 0.832 4 P CB -0.269 31.430 31.700 -0.002 0.000 0.787 5 A N 0.041 122.858 122.820 -0.004 0.000 1.883 5 A HA -0.244 4.080 4.320 0.007 0.000 0.217 5 A C 2.075 179.654 177.584 -0.009 0.000 1.186 5 A CA 2.139 54.172 52.037 -0.007 0.000 0.624 5 A CB -1.511 17.485 19.000 -0.007 0.000 0.822 5 A HN 0.088 nan 8.150 nan 0.000 0.444 6 D N -0.094 120.304 120.400 -0.003 0.000 2.092 6 D HA -0.153 4.492 4.640 0.007 0.000 0.193 6 D C 1.955 178.244 176.300 -0.019 0.000 0.994 6 D CA 1.605 55.605 54.000 0.001 0.000 0.828 6 D CB -0.313 40.500 40.800 0.022 0.000 0.963 6 D HN 0.523 nan 8.370 nan 0.000 0.450 7 K N 0.075 120.465 120.400 -0.017 0.000 2.103 7 K HA -0.085 4.239 4.320 0.007 0.000 0.207 7 K C 2.197 178.764 176.600 -0.054 0.000 1.048 7 K CA 1.116 57.378 56.287 -0.041 0.000 0.930 7 K CB -0.258 32.230 32.500 -0.019 0.000 0.716 7 K HN 0.080 nan 8.250 nan 0.000 0.444 8 T N 1.542 116.077 114.554 -0.032 0.000 2.701 8 T HA -0.094 4.260 4.350 0.007 0.000 0.263 8 T C 1.615 176.300 174.700 -0.024 0.000 1.040 8 T CA 1.332 63.417 62.100 -0.024 0.000 1.147 8 T CB -0.273 68.586 68.868 -0.014 0.000 0.865 8 T HN 0.191 nan 8.240 nan 0.000 0.426 9 N N 1.014 119.700 118.700 -0.022 0.000 2.061 9 N HA -0.095 4.649 4.740 0.007 0.000 0.193 9 N C 1.964 177.463 175.510 -0.018 0.000 1.030 9 N CA 0.880 53.921 53.050 -0.014 0.000 0.856 9 N CB -0.962 37.517 38.487 -0.013 0.000 1.023 9 N HN 0.176 nan 8.380 nan 0.000 0.424 10 V N 1.385 121.255 119.914 -0.072 0.000 2.295 10 V HA -0.218 3.906 4.120 0.007 0.000 0.246 10 V C 2.184 178.227 176.094 -0.085 0.000 1.049 10 V CA 1.583 63.789 62.300 -0.156 0.000 1.024 10 V CB -0.385 31.172 31.823 -0.444 0.000 0.648 10 V HN 0.325 nan 8.190 nan 0.000 0.447 11 K N -0.100 120.252 120.400 -0.079 0.000 2.097 11 K HA -0.136 4.188 4.320 0.007 0.000 0.206 11 K C 2.255 178.886 176.600 0.052 0.000 1.049 11 K CA 1.402 57.683 56.287 -0.010 0.000 0.933 11 K CB -0.385 32.099 32.500 -0.026 0.000 0.717 11 K HN 0.502 nan 8.250 nan 0.000 0.442 12 A N 1.508 124.348 122.820 0.034 0.000 1.841 12 A HA -0.123 4.201 4.320 0.007 0.000 0.214 12 A C 2.401 180.026 177.584 0.069 0.000 1.195 12 A CA 1.871 53.933 52.037 0.042 0.000 0.611 12 A CB -0.968 18.048 19.000 0.026 0.000 0.835 12 A HN 0.317 nan 8.150 nan 0.000 0.443 13 A N -1.657 121.219 122.820 0.094 0.000 1.892 13 A HA -0.241 4.083 4.320 0.007 0.000 0.218 13 A C 2.175 179.847 177.584 0.145 0.000 1.188 13 A CA 1.542 53.659 52.037 0.133 0.000 0.631 13 A CB -1.002 18.107 19.000 0.182 0.000 0.822 13 A HN 0.829 nan 8.150 nan 0.000 0.447 14 W N 0.527 121.826 121.300 -0.001 0.000 2.402 14 W HA -0.106 4.560 4.660 0.009 0.000 0.286 14 W C 2.178 178.701 176.519 0.007 0.000 1.221 14 W CA 1.270 58.617 57.345 0.004 0.000 1.257 14 W CB -0.371 29.061 29.460 -0.046 0.000 1.120 14 W HN 0.426 nan 8.180 nan 0.000 0.551 15 G N 0.895 109.744 108.800 0.082 0.000 2.440 15 G HA2 -0.286 3.678 3.960 0.007 0.000 0.218 15 G HA3 -0.286 3.678 3.960 0.007 0.000 0.218 15 G C 1.584 176.453 174.900 -0.052 0.000 1.154 15 G CA 0.795 45.903 45.100 0.014 0.000 0.767 15 G HN 0.084 nan 8.290 nan 0.000 0.552 16 K N 0.326 120.702 120.400 -0.040 0.000 2.217 16 K HA 0.061 4.386 4.320 0.007 0.000 0.202 16 K C 2.578 179.130 176.600 -0.080 0.000 1.051 16 K CA 0.435 56.703 56.287 -0.031 0.000 0.952 16 K CB -0.519 31.991 32.500 0.015 0.000 0.736 16 K HN 0.292 nan 8.250 nan 0.000 0.453 17 V N 0.959 120.736 119.914 -0.228 0.000 2.287 17 V HA -0.225 3.899 4.120 0.007 0.000 0.248 17 V C 1.896 177.778 176.094 -0.354 0.000 1.053 17 V CA 1.917 63.984 62.300 -0.389 0.000 1.027 17 V CB -1.274 29.991 31.823 -0.929 0.000 0.646 17 V HN 0.593 nan 8.190 nan 0.000 0.447 18 G N 0.225 108.817 108.800 -0.347 0.000 2.672 18 G HA2 -0.379 3.586 3.960 0.007 0.000 0.324 18 G HA3 -0.379 3.586 3.960 0.007 0.000 0.324 18 G C 1.098 175.804 174.900 -0.323 0.000 1.286 18 G CA 0.870 45.814 45.100 -0.259 0.000 1.004 18 G HN 1.271 nan 8.290 nan 0.000 0.548 19 A N -0.622 121.973 122.820 -0.376 0.000 2.248 19 A HA 0.184 4.508 4.320 0.007 0.000 0.210 19 A C 1.661 178.898 177.584 -0.577 0.000 1.174 19 A CA 1.869 53.648 52.037 -0.428 0.000 0.750 19 A CB -0.504 18.259 19.000 -0.395 0.000 0.780 19 A HN 0.708 nan 8.150 nan 0.000 0.478 20 H N -1.306 117.491 119.070 -0.456 0.000 2.575 20 H HA 0.275 4.836 4.556 0.007 0.000 0.267 20 H C 2.297 177.099 175.328 -0.877 0.000 0.966 20 H CA 0.608 56.232 56.048 -0.708 0.000 1.165 20 H CB -0.127 28.996 29.762 -1.065 0.000 1.433 20 H HN 0.533 nan 8.280 nan 0.000 0.544 21 A N 1.403 123.886 122.820 -0.562 0.000 1.915 21 A HA -0.218 4.106 4.320 0.007 0.000 0.220 21 A C 2.764 180.270 177.584 -0.130 0.000 1.198 21 A CA 1.982 53.805 52.037 -0.356 0.000 0.647 21 A CB -1.284 17.633 19.000 -0.139 0.000 0.825 21 A HN 0.466 nan 8.150 nan 0.000 0.456 22 G N -0.152 108.584 108.800 -0.108 0.000 2.446 22 G HA2 -0.261 3.704 3.960 0.007 0.000 0.217 22 G HA3 -0.261 3.704 3.960 0.007 0.000 0.217 22 G C 1.368 176.262 174.900 -0.009 0.000 1.168 22 G CA 1.143 46.224 45.100 -0.031 0.000 0.771 22 G HN 0.754 nan 8.290 nan 0.000 0.551 23 E N -0.345 119.825 120.200 -0.049 0.000 2.150 23 E HA -0.118 4.237 4.350 0.007 0.000 0.193 23 E C 2.229 178.926 176.600 0.162 0.000 0.985 23 E CA 0.928 57.352 56.400 0.040 0.000 0.814 23 E CB -0.277 29.455 29.700 0.052 0.000 0.752 23 E HN 0.507 nan 8.360 nan 0.000 0.466 24 Y N 1.293 121.537 120.300 -0.093 0.000 2.200 24 Y HA 0.015 4.570 4.550 0.007 0.000 0.290 24 Y C 2.652 178.547 175.900 -0.007 0.000 1.137 24 Y CA 0.742 58.780 58.100 -0.103 0.000 1.163 24 Y CB -1.345 37.022 38.460 -0.154 0.000 0.988 24 Y HN 0.103 nan 8.280 nan 0.000 0.518 25 G N 0.111 109.018 108.800 0.178 0.000 2.480 25 G HA2 -0.262 3.702 3.960 0.007 0.000 0.216 25 G HA3 -0.262 3.702 3.960 0.007 0.000 0.216 25 G C 2.014 176.963 174.900 0.083 0.000 1.200 25 G CA 1.706 46.882 45.100 0.126 0.000 0.782 25 G HN 0.451 nan 8.290 nan 0.000 0.554 26 A N 0.507 123.377 122.820 0.083 0.000 1.908 26 A HA -0.100 4.225 4.320 0.007 0.000 0.218 26 A C 2.193 179.821 177.584 0.073 0.000 1.181 26 A CA 2.190 54.275 52.037 0.081 0.000 0.627 26 A CB -0.502 18.542 19.000 0.074 0.000 0.818 26 A HN 0.530 nan 8.150 nan 0.000 0.445 27 E N -0.350 119.901 120.200 0.086 0.000 2.106 27 E HA -0.069 4.285 4.350 0.007 0.000 0.192 27 E C 2.142 178.755 176.600 0.021 0.000 0.984 27 E CA 0.867 57.310 56.400 0.072 0.000 0.806 27 E CB -0.244 29.505 29.700 0.081 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.458 28 A N 1.008 123.837 122.820 0.015 0.000 1.902 28 A HA -0.160 4.164 4.320 0.007 0.000 0.217 28 A C 2.164 179.681 177.584 -0.112 0.000 1.181 28 A CA 1.107 53.130 52.037 -0.024 0.000 0.623 28 A CB -0.609 18.401 19.000 0.017 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 L N -1.010 120.118 121.223 -0.158 0.000 2.027 29 L HA -0.186 4.158 4.340 0.007 0.000 0.206 29 L C 2.688 179.236 176.870 -0.537 0.000 1.074 29 L CA 1.773 56.343 54.840 -0.451 0.000 0.745 29 L CB -0.530 41.356 42.059 -0.288 0.000 0.898 29 L HN 0.564 nan 8.230 nan 0.000 0.433 30 E N 0.486 120.608 120.200 -0.130 0.000 2.085 30 E HA -0.252 4.102 4.350 0.007 0.000 0.194 30 E C 2.338 178.938 176.600 0.001 0.000 0.994 30 E CA 1.277 57.708 56.400 0.051 0.000 0.801 30 E CB 0.116 29.901 29.700 0.142 0.000 0.743 30 E HN 0.388 nan 8.360 nan 0.000 0.453 31 R N -0.129 120.342 120.500 -0.049 0.000 2.092 31 R HA -0.069 4.275 4.340 0.007 0.000 0.231 31 R C 2.503 178.780 176.300 -0.038 0.000 1.119 31 R CA 1.422 57.498 56.100 -0.041 0.000 0.970 31 R CB -0.266 30.007 30.300 -0.045 0.000 0.864 31 R HN 0.311 nan 8.270 nan 0.000 0.440 32 M N 0.093 119.635 119.600 -0.097 0.000 2.099 32 M HA -0.143 4.341 4.480 0.007 0.000 0.262 32 M C 1.246 177.577 176.300 0.053 0.000 1.067 32 M CA 1.759 57.061 55.300 0.003 0.000 1.124 32 M CB 0.012 32.515 32.600 -0.161 0.000 1.353 32 M HN 0.022 nan 8.290 nan 0.000 0.410 33 F N 0.605 120.591 119.950 0.061 0.000 2.171 33 F HA -0.159 4.372 4.527 0.006 0.000 0.300 33 F C 2.103 177.916 175.800 0.021 0.000 1.090 33 F CA 1.144 59.166 58.000 0.037 0.000 1.293 33 F CB -1.044 37.953 39.000 -0.005 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.529 119.783 121.223 0.149 0.000 2.127 34 L HA -0.114 4.230 4.340 0.007 0.000 0.203 34 L C 2.408 179.235 176.870 -0.071 0.000 1.080 34 L CA 1.009 55.874 54.840 0.042 0.000 0.768 34 L CB -0.640 41.431 42.059 0.019 0.000 0.924 34 L HN 0.015 nan 8.230 nan 0.000 0.444 35 S N -0.727 114.850 115.700 -0.205 0.000 2.395 35 S HA 0.030 4.504 4.470 0.007 0.000 0.225 35 S C 0.413 174.567 174.600 -0.743 0.000 1.027 35 S CA 0.869 58.722 58.200 -0.579 0.000 0.965 35 S CB 0.030 62.677 63.200 -0.922 0.000 0.812 35 S HN 0.204 nan 8.310 nan 0.000 0.482 36 F N 1.249 121.249 119.950 0.083 0.000 2.550 36 F HA 0.363 4.895 4.527 0.008 0.000 0.348 36 F C -2.110 173.769 175.800 0.131 0.000 1.219 36 F CA -2.092 55.963 58.000 0.091 0.000 1.203 36 F CB 1.374 40.423 39.000 0.081 0.000 1.436 36 F HN -0.023 nan 8.300 nan 0.000 0.541 37 P HA -0.155 nan 4.420 nan 0.000 0.225 37 P C 1.621 179.039 177.300 0.197 0.000 1.148 37 P CA 1.379 64.591 63.100 0.187 0.000 0.779 37 P CB -0.210 31.555 31.700 0.108 0.000 0.780 38 T N -3.081 111.601 114.554 0.213 0.000 2.962 38 T HA -0.116 4.238 4.350 0.007 0.000 0.270 38 T C 1.710 176.558 174.700 0.246 0.000 1.088 38 T CA 1.811 64.021 62.100 0.182 0.000 1.127 38 T CB -1.703 67.260 68.868 0.159 0.000 0.883 38 T HN 0.244 nan 8.240 nan 0.000 0.493 39 T N 0.200 114.958 114.554 0.340 0.000 2.962 39 T HA 0.030 4.384 4.350 0.007 0.000 0.270 39 T C 1.800 176.846 174.700 0.577 0.000 1.088 39 T CA 0.650 63.033 62.100 0.472 0.000 1.127 39 T CB -0.474 68.635 68.868 0.401 0.000 0.883 39 T HN 0.453 nan 8.240 nan 0.000 0.493 40 K N 1.379 122.013 120.400 0.391 0.000 2.280 40 K HA -0.066 4.259 4.320 0.007 0.000 0.202 40 K C 2.581 179.277 176.600 0.159 0.000 1.047 40 K CA 1.547 57.951 56.287 0.196 0.000 0.942 40 K CB -0.529 31.978 32.500 0.012 0.000 0.739 40 K HN 0.697 nan 8.250 nan 0.000 0.457 41 T N -1.789 112.816 114.554 0.086 0.000 3.025 41 T HA -0.159 4.195 4.350 0.007 0.000 0.270 41 T C 1.343 175.882 174.700 -0.268 0.000 1.126 41 T CA 0.929 62.949 62.100 -0.133 0.000 1.105 41 T CB -0.273 68.448 68.868 -0.245 0.000 0.884 41 T HN 0.203 nan 8.240 nan 0.000 0.522 42 Y N -0.258 120.079 120.300 0.062 0.000 2.457 42 Y HA 0.453 5.008 4.550 0.008 0.000 0.263 42 Y C 0.358 175.964 175.900 -0.489 0.000 1.164 42 Y CA -1.100 56.879 58.100 -0.201 0.000 1.274 42 Y CB 0.307 38.581 38.460 -0.310 0.000 1.097 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N -0.159 119.765 119.950 -0.043 0.000 2.749 43 F HA 0.336 4.868 4.527 0.007 0.000 0.380 43 F C -1.700 174.021 175.800 -0.131 0.000 1.365 43 F CA -2.218 55.608 58.000 -0.289 0.000 1.186 43 F CB 0.382 38.998 39.000 -0.640 0.000 1.080 43 F HN -0.127 nan 8.300 nan 0.000 0.513 44 P HA -0.223 nan 4.420 nan 0.000 0.219 44 P C 1.169 178.587 177.300 0.198 0.000 1.146 44 P CA 1.751 64.925 63.100 0.124 0.000 0.808 44 P CB -0.182 31.558 31.700 0.068 0.000 0.779 45 H N -2.565 116.564 119.070 0.099 0.000 2.543 45 H HA 0.239 4.799 4.556 0.007 0.000 0.269 45 H C 0.426 175.972 175.328 0.363 0.000 1.005 45 H CA -0.583 55.571 56.048 0.177 0.000 1.146 45 H CB -1.305 28.556 29.762 0.165 0.000 1.353 45 H HN 0.154 nan 8.280 nan 0.000 0.595 46 F N 1.092 120.897 119.950 -0.241 0.000 2.450 46 F HA 0.211 4.742 4.527 0.006 0.000 0.328 46 F C 0.266 175.989 175.800 -0.128 0.000 1.068 46 F CA -1.416 56.448 58.000 -0.226 0.000 1.007 46 F CB 1.570 40.429 39.000 -0.236 0.000 1.251 46 F HN 0.004 nan 8.300 nan 0.000 0.492 47 D N 2.338 122.740 120.400 0.002 0.000 2.396 47 D HA 0.216 4.860 4.640 0.007 0.000 0.225 47 D C 0.030 176.318 176.300 -0.020 0.000 1.121 47 D CA -0.037 53.947 54.000 -0.026 0.000 0.853 47 D CB 0.679 41.446 40.800 -0.056 0.000 1.043 47 D HN 0.412 nan 8.370 nan 0.000 0.500 48 L N 2.614 123.812 121.223 -0.043 0.000 2.629 48 L HA 0.108 4.452 4.340 0.007 0.000 0.230 48 L C 0.960 177.825 176.870 -0.008 0.000 1.151 48 L CA -0.282 54.500 54.840 -0.095 0.000 0.924 48 L CB -0.508 41.367 42.059 -0.308 0.000 1.137 48 L HN 0.351 nan 8.230 nan 0.000 0.457 49 S N -1.749 113.955 115.700 0.007 0.000 2.579 49 S HA -0.001 4.473 4.470 0.007 0.000 0.275 49 S C 0.094 174.735 174.600 0.069 0.000 1.345 49 S CA -0.496 57.729 58.200 0.043 0.000 1.031 49 S CB 0.556 63.770 63.200 0.024 0.000 0.892 49 S HN 0.310 nan 8.310 nan 0.000 0.529 50 H N 1.204 120.292 119.070 0.030 0.000 3.070 50 H HA 0.362 4.923 4.556 0.007 0.000 0.313 50 H C 1.607 176.952 175.328 0.029 0.000 0.997 50 H CA 1.447 57.518 56.048 0.038 0.000 1.438 50 H CB -0.350 29.430 29.762 0.029 0.000 1.455 50 H HN 1.238 nan 8.280 nan 0.000 0.575 51 G N 3.448 111.833 108.800 -0.691 0.000 2.148 51 G HA2 -0.318 3.647 3.960 0.007 0.000 0.254 51 G HA3 -0.318 3.647 3.960 0.007 0.000 0.254 51 G C 0.394 175.177 174.900 -0.196 0.000 0.981 51 G CA 0.530 45.336 45.100 -0.491 0.000 0.670 51 G HN 1.115 nan 8.290 nan 0.000 0.528 52 S N -0.210 115.416 115.700 -0.124 0.000 2.552 52 S HA 0.574 5.049 4.470 0.007 0.000 0.289 52 S C 1.777 176.327 174.600 -0.083 0.000 1.304 52 S CA 0.597 58.746 58.200 -0.084 0.000 1.063 52 S CB 1.600 64.763 63.200 -0.062 0.000 0.848 52 S HN 1.764 nan 8.310 nan 0.000 0.499 53 A N 3.264 126.028 122.820 -0.093 0.000 1.969 53 A HA -0.077 4.248 4.320 0.007 0.000 0.218 53 A C 2.316 179.830 177.584 -0.117 0.000 1.169 53 A CA 1.424 53.410 52.037 -0.085 0.000 0.635 53 A CB -0.744 18.209 19.000 -0.078 0.000 0.810 53 A HN 0.952 nan 8.150 nan 0.000 0.445 54 Q N -0.644 119.024 119.800 -0.219 0.000 2.079 54 Q HA -0.094 4.250 4.340 0.007 0.000 0.200 54 Q C 2.126 177.988 176.000 -0.229 0.000 0.974 54 Q CA 1.564 57.097 55.803 -0.450 0.000 0.840 54 Q CB -0.216 27.933 28.738 -0.981 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.430 55 V N 1.241 121.128 119.914 -0.046 0.000 2.358 55 V HA -0.260 3.864 4.120 0.007 0.000 0.246 55 V C 2.004 178.199 176.094 0.169 0.000 1.047 55 V CA 1.723 64.147 62.300 0.207 0.000 1.035 55 V CB -0.380 31.574 31.823 0.219 0.000 0.658 55 V HN 0.299 nan 8.190 nan 0.000 0.452 56 K N 0.301 120.740 120.400 0.065 0.000 2.026 56 K HA -0.115 4.209 4.320 0.007 0.000 0.208 56 K C 2.305 178.948 176.600 0.071 0.000 1.048 56 K CA 1.534 57.852 56.287 0.050 0.000 0.929 56 K CB -0.784 31.720 32.500 0.006 0.000 0.713 56 K HN 0.533 nan 8.250 nan 0.000 0.439 57 G N 0.873 109.709 108.800 0.060 0.000 2.491 57 G HA2 -0.341 3.623 3.960 0.007 0.000 0.218 57 G HA3 -0.341 3.623 3.960 0.007 0.000 0.218 57 G C 1.360 176.353 174.900 0.154 0.000 1.180 57 G CA 1.571 46.718 45.100 0.079 0.000 0.774 57 G HN 0.372 nan 8.290 nan 0.000 0.562 58 H N 0.831 119.999 119.070 0.163 0.000 2.387 58 H HA 0.006 4.565 4.556 0.006 0.000 0.299 58 H C 2.692 178.137 175.328 0.196 0.000 1.090 58 H CA 1.861 58.069 56.048 0.267 0.000 1.332 58 H CB -0.607 29.459 29.762 0.506 0.000 1.386 58 H HN 0.251 nan 8.280 nan 0.000 0.516 59 G N 0.527 109.384 108.800 0.096 0.000 2.440 59 G HA2 -0.301 3.663 3.960 0.007 0.000 0.218 59 G HA3 -0.301 3.663 3.960 0.007 0.000 0.218 59 G C 1.743 176.651 174.900 0.013 0.000 1.154 59 G CA 0.772 45.892 45.100 0.033 0.000 0.767 59 G HN 0.381 nan 8.290 nan 0.000 0.552 60 K N 0.404 120.822 120.400 0.029 0.000 2.025 60 K HA -0.075 4.250 4.320 0.007 0.000 0.207 60 K C 2.558 179.174 176.600 0.028 0.000 1.049 60 K CA 1.378 57.684 56.287 0.031 0.000 0.933 60 K CB -0.177 32.342 32.500 0.032 0.000 0.714 60 K HN 0.150 nan 8.250 nan 0.000 0.438 61 K N 0.227 120.632 120.400 0.008 0.000 2.044 61 K HA -0.138 4.186 4.320 0.007 0.000 0.210 61 K C 2.002 178.594 176.600 -0.014 0.000 1.049 61 K CA 1.557 57.850 56.287 0.010 0.000 0.927 61 K CB -0.180 32.337 32.500 0.028 0.000 0.713 61 K HN -0.037 nan 8.250 nan 0.000 0.443 62 V N 0.819 120.668 119.914 -0.107 0.000 2.295 62 V HA -0.280 3.844 4.120 0.007 0.000 0.246 62 V C 2.237 178.363 176.094 0.054 0.000 1.049 62 V CA 2.056 64.324 62.300 -0.052 0.000 1.024 62 V CB -0.781 30.969 31.823 -0.122 0.000 0.648 62 V HN 0.426 nan 8.190 nan 0.000 0.447 63 A N 0.020 122.898 122.820 0.097 0.000 1.883 63 A HA -0.286 4.038 4.320 0.007 0.000 0.217 63 A C 1.976 179.695 177.584 0.226 0.000 1.186 63 A CA 2.218 54.394 52.037 0.231 0.000 0.624 63 A CB -0.763 18.358 19.000 0.201 0.000 0.822 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 D N 0.035 120.518 120.400 0.139 0.000 2.116 64 D HA -0.100 4.544 4.640 0.007 0.000 0.193 64 D C 2.208 178.569 176.300 0.101 0.000 0.998 64 D CA 1.728 55.802 54.000 0.123 0.000 0.836 64 D CB -0.470 40.380 40.800 0.084 0.000 0.951 64 D HN 0.437 nan 8.370 nan 0.000 0.449 65 A N 0.315 123.178 122.820 0.071 0.000 1.972 65 A HA -0.112 4.212 4.320 0.007 0.000 0.219 65 A C 2.356 179.946 177.584 0.010 0.000 1.169 65 A CA 0.849 52.911 52.037 0.043 0.000 0.635 65 A CB -0.668 18.357 19.000 0.043 0.000 0.810 65 A HN 0.223 nan 8.150 nan 0.000 0.446 66 L N -0.788 120.427 121.223 -0.013 0.000 2.056 66 L HA -0.155 4.189 4.340 0.007 0.000 0.207 66 L C 2.813 179.537 176.870 -0.243 0.000 1.078 66 L CA 1.751 56.494 54.840 -0.161 0.000 0.749 66 L CB -0.992 40.901 42.059 -0.276 0.000 0.901 66 L HN 0.369 nan 8.230 nan 0.000 0.433 67 T N -0.547 113.963 114.554 -0.073 0.000 2.652 67 T HA -0.246 4.108 4.350 0.007 0.000 0.267 67 T C 1.656 176.393 174.700 0.062 0.000 1.039 67 T CA 2.015 64.151 62.100 0.060 0.000 1.153 67 T CB -0.443 68.610 68.868 0.308 0.000 0.863 67 T HN 0.294 nan 8.240 nan 0.000 0.428 68 N N 1.308 120.066 118.700 0.097 0.000 2.149 68 N HA -0.067 4.678 4.740 0.007 0.000 0.188 68 N C 1.827 177.468 175.510 0.219 0.000 1.019 68 N CA 1.396 54.544 53.050 0.163 0.000 0.857 68 N CB -0.392 38.145 38.487 0.084 0.000 0.997 68 N HN 0.394 nan 8.380 nan 0.000 0.426 69 A N -0.279 122.607 122.820 0.111 0.000 1.898 69 A HA -0.022 4.302 4.320 0.007 0.000 0.216 69 A C 2.366 180.078 177.584 0.214 0.000 1.181 69 A CA 1.417 53.544 52.037 0.149 0.000 0.620 69 A CB -0.751 18.302 19.000 0.089 0.000 0.819 69 A HN 0.172 nan 8.150 nan 0.000 0.442 70 V N -0.031 119.930 119.914 0.079 0.000 2.358 70 V HA -0.227 3.898 4.120 0.007 0.000 0.246 70 V C 3.040 179.116 176.094 -0.030 0.000 1.047 70 V CA 1.843 64.082 62.300 -0.101 0.000 1.035 70 V CB -1.245 30.377 31.823 -0.335 0.000 0.658 70 V HN 0.593 nan 8.190 nan 0.000 0.452 71 A N -0.447 122.381 122.820 0.013 0.000 1.972 71 A HA -0.210 4.114 4.320 0.007 0.000 0.219 71 A C 1.579 179.003 177.584 -0.267 0.000 1.169 71 A CA 1.840 53.822 52.037 -0.091 0.000 0.635 71 A CB -0.588 18.377 19.000 -0.058 0.000 0.810 71 A HN 0.752 nan 8.150 nan 0.000 0.446 72 H N -1.898 117.186 119.070 0.023 0.000 2.490 72 H HA 0.351 4.914 4.556 0.012 0.000 0.285 72 H C 1.077 176.429 175.328 0.039 0.000 1.127 72 H CA -0.048 56.015 56.048 0.026 0.000 0.993 72 H CB 0.177 29.952 29.762 0.022 0.000 1.653 72 H HN 0.117 nan 8.280 nan 0.000 0.557 73 V N 0.264 120.241 119.914 0.106 0.000 2.527 73 V HA -0.270 3.854 4.120 0.007 0.000 0.255 73 V C 1.339 177.488 176.094 0.091 0.000 1.081 73 V CA 2.161 64.532 62.300 0.118 0.000 1.092 73 V CB 0.016 31.868 31.823 0.047 0.000 0.673 73 V HN 0.595 nan 8.190 nan 0.000 0.470 74 D N -0.939 119.500 120.400 0.064 0.000 2.323 74 D HA -0.001 4.643 4.640 0.007 0.000 0.209 74 D C 0.783 177.117 176.300 0.057 0.000 0.973 74 D CA 0.882 54.911 54.000 0.048 0.000 0.874 74 D CB 0.230 41.046 40.800 0.027 0.000 0.930 74 D HN 0.517 nan 8.370 nan 0.000 0.521 75 D N -0.376 120.076 120.400 0.086 0.000 2.992 75 D HA 0.145 4.790 4.640 0.007 0.000 0.372 75 D C 1.437 177.775 176.300 0.063 0.000 1.374 75 D CA -0.108 53.935 54.000 0.073 0.000 0.769 75 D CB 0.055 40.912 40.800 0.095 0.000 1.215 75 D HN -0.171 nan 8.370 nan 0.000 0.473 76 M N 0.159 119.790 119.600 0.051 0.000 2.082 76 M HA -0.083 4.401 4.480 0.007 0.000 0.258 76 M C -0.783 175.503 176.300 -0.022 0.000 1.069 76 M CA 1.868 57.179 55.300 0.017 0.000 1.102 76 M CB -1.154 31.444 32.600 -0.004 0.000 1.336 76 M HN 0.125 nan 8.290 nan 0.000 0.404 77 P HA -0.129 nan 4.420 nan 0.000 0.216 77 P C 0.617 177.900 177.300 -0.029 0.000 1.150 77 P CA 1.540 64.620 63.100 -0.034 0.000 0.843 77 P CB -0.195 31.489 31.700 -0.026 0.000 0.787 78 N N -1.093 117.595 118.700 -0.020 0.000 2.251 78 N HA -0.002 4.742 4.740 0.007 0.000 0.181 78 N C 1.760 177.235 175.510 -0.058 0.000 1.019 78 N CA 1.013 54.048 53.050 -0.025 0.000 0.862 78 N CB -0.658 37.825 38.487 -0.007 0.000 0.992 78 N HN -0.050 nan 8.380 nan 0.000 0.429 79 A N 0.201 122.969 122.820 -0.086 0.000 1.972 79 A HA -0.021 4.303 4.320 0.007 0.000 0.219 79 A C 1.467 178.977 177.584 -0.123 0.000 1.169 79 A CA 1.079 53.000 52.037 -0.192 0.000 0.635 79 A CB -0.386 18.450 19.000 -0.274 0.000 0.810 79 A HN 0.268 nan 8.150 nan 0.000 0.446 80 L N 0.148 121.328 121.223 -0.072 0.000 2.818 80 L HA 0.070 4.414 4.340 0.007 0.000 0.243 80 L C 2.233 179.088 176.870 -0.024 0.000 1.185 80 L CA 0.517 55.329 54.840 -0.046 0.000 0.988 80 L CB -0.011 42.013 42.059 -0.057 0.000 1.292 80 L HN 0.492 nan 8.230 nan 0.000 0.519 81 S N 1.427 117.113 115.700 -0.024 0.000 2.369 81 S HA -0.338 4.136 4.470 0.007 0.000 0.225 81 S C 2.201 176.809 174.600 0.013 0.000 1.043 81 S CA 1.576 59.772 58.200 -0.007 0.000 1.074 81 S CB -0.351 62.846 63.200 -0.006 0.000 0.962 81 S HN 0.411 nan 8.310 nan 0.000 0.433 82 A N 1.468 124.298 122.820 0.017 0.000 1.908 82 A HA 0.065 4.390 4.320 0.007 0.000 0.218 82 A C 2.350 179.970 177.584 0.059 0.000 1.181 82 A CA 1.703 53.761 52.037 0.034 0.000 0.627 82 A CB -0.955 18.062 19.000 0.029 0.000 0.818 82 A HN 0.524 nan 8.150 nan 0.000 0.445 83 L N -0.212 121.056 121.223 0.075 0.000 2.093 83 L HA -0.114 4.230 4.340 0.007 0.000 0.208 83 L C 2.810 179.807 176.870 0.211 0.000 1.085 83 L CA 1.946 56.885 54.840 0.164 0.000 0.755 83 L CB -0.317 41.826 42.059 0.140 0.000 0.904 83 L HN 0.326 nan 8.230 nan 0.000 0.435 84 S N -0.719 115.031 115.700 0.083 0.000 2.368 84 S HA -0.186 4.288 4.470 0.007 0.000 0.225 84 S C 1.561 176.167 174.600 0.010 0.000 1.030 84 S CA 1.257 59.482 58.200 0.041 0.000 0.999 84 S CB -0.346 62.845 63.200 -0.016 0.000 0.844 84 S HN 0.456 nan 8.310 nan 0.000 0.459 85 D N 1.385 121.783 120.400 -0.003 0.000 2.087 85 D HA -0.088 4.556 4.640 0.007 0.000 0.192 85 D C 1.996 178.246 176.300 -0.083 0.000 0.993 85 D CA 0.810 54.779 54.000 -0.053 0.000 0.828 85 D CB -0.654 40.183 40.800 0.061 0.000 0.968 85 D HN 0.215 nan 8.370 nan 0.000 0.448 86 L N 0.705 121.932 121.223 0.007 0.000 1.997 86 L HA -0.252 4.092 4.340 0.007 0.000 0.216 86 L C 2.109 178.915 176.870 -0.106 0.000 1.074 86 L CA 2.051 56.868 54.840 -0.038 0.000 0.763 86 L CB -0.834 41.204 42.059 -0.035 0.000 0.890 86 L HN 0.109 nan 8.230 nan 0.000 0.434 87 H N -0.597 118.469 119.070 -0.006 0.000 2.326 87 H HA 0.019 4.578 4.556 0.005 0.000 0.301 87 H C 2.175 177.387 175.328 -0.192 0.000 1.081 87 H CA 1.700 57.778 56.048 0.051 0.000 1.334 87 H CB -0.556 29.380 29.762 0.290 0.000 1.385 87 H HN 0.526 nan 8.280 nan 0.000 0.504 88 A N 0.545 123.221 122.820 -0.241 0.000 1.877 88 A HA -0.191 4.133 4.320 0.007 0.000 0.216 88 A C 1.532 178.773 177.584 -0.573 0.000 1.186 88 A CA 1.901 53.494 52.037 -0.739 0.000 0.620 88 A CB -0.313 18.322 19.000 -0.609 0.000 0.822 88 A HN 0.482 nan 8.150 nan 0.000 0.443 89 H N -1.857 117.118 119.070 -0.159 0.000 2.582 89 H HA 0.200 4.758 4.556 0.003 0.000 0.269 89 H C 1.746 177.010 175.328 -0.106 0.000 0.962 89 H CA 1.220 57.195 56.048 -0.120 0.000 1.230 89 H CB 0.301 30.022 29.762 -0.069 0.000 1.445 89 H HN 0.572 nan 8.280 nan 0.000 0.528 90 K N 0.618 121.003 120.400 -0.025 0.000 2.378 90 K HA 0.131 4.456 4.320 0.007 0.000 0.222 90 K C 1.895 178.443 176.600 -0.086 0.000 1.178 90 K CA 0.011 56.269 56.287 -0.048 0.000 0.827 90 K CB 0.249 32.719 32.500 -0.049 0.000 1.412 90 K HN -0.005 nan 8.250 nan 0.000 0.443 91 L N 1.092 122.238 121.223 -0.129 0.000 2.017 91 L HA -0.009 4.335 4.340 0.007 0.000 0.208 91 L C 0.686 177.533 176.870 -0.039 0.000 1.073 91 L CA 1.026 55.791 54.840 -0.125 0.000 0.745 91 L CB -0.407 41.500 42.059 -0.253 0.000 0.894 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 R N -0.409 120.046 120.500 -0.074 0.000 3.333 92 R HA -0.141 4.204 4.340 0.007 0.000 0.256 92 R C -0.583 175.805 176.300 0.146 0.000 1.010 92 R CA -0.193 55.854 56.100 -0.089 0.000 0.680 92 R CB -1.936 28.317 30.300 -0.079 0.000 1.102 92 R HN 0.103 nan 8.270 nan 0.000 0.440 93 V N 0.842 120.877 119.914 0.203 0.000 2.715 93 V HA -0.013 4.111 4.120 0.007 0.000 0.299 93 V C 1.224 177.493 176.094 0.293 0.000 1.054 93 V CA -0.050 62.230 62.300 -0.034 0.000 1.077 93 V CB 1.176 32.780 31.823 -0.365 0.000 0.972 93 V HN 0.217 nan 8.190 nan 0.000 0.484 94 D N 5.547 126.085 120.400 0.231 0.000 2.425 94 D HA 0.070 4.714 4.640 0.007 0.000 0.247 94 D C -1.595 174.830 176.300 0.208 0.000 1.147 94 D CA -1.282 52.879 54.000 0.268 0.000 0.879 94 D CB 1.883 42.831 40.800 0.247 0.000 1.179 94 D HN 0.270 nan 8.370 nan 0.000 0.456 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.462 178.840 177.300 0.130 0.000 1.146 95 P CA 0.615 63.753 63.100 0.064 0.000 0.820 95 P CB 0.296 31.904 31.700 -0.153 0.000 0.778 96 V N -0.651 119.310 119.914 0.078 0.000 2.594 96 V HA -0.246 3.878 4.120 0.007 0.000 0.253 96 V C 1.722 177.822 176.094 0.010 0.000 1.069 96 V CA 2.020 64.340 62.300 0.033 0.000 1.082 96 V CB -1.511 30.325 31.823 0.022 0.000 0.680 96 V HN 0.186 nan 8.190 nan 0.000 0.469 97 N N -0.040 118.663 118.700 0.005 0.000 2.309 97 N HA -0.087 4.658 4.740 0.007 0.000 0.182 97 N C 1.564 176.964 175.510 -0.183 0.000 1.018 97 N CA 1.055 54.034 53.050 -0.118 0.000 0.876 97 N CB -0.320 38.046 38.487 -0.200 0.000 0.972 97 N HN 0.444 nan 8.380 nan 0.000 0.434 98 F N 1.525 121.402 119.950 -0.122 0.000 2.171 98 F HA -0.085 4.446 4.527 0.006 0.000 0.300 98 F C 1.985 177.719 175.800 -0.110 0.000 1.090 98 F CA 0.994 58.918 58.000 -0.126 0.000 1.293 98 F CB -0.094 38.804 39.000 -0.170 0.000 1.013 98 F HN -0.007 nan 8.300 nan 0.000 0.486 99 K N 0.246 120.671 120.400 0.042 0.000 2.148 99 K HA -0.102 4.222 4.320 0.007 0.000 0.204 99 K C 1.934 178.484 176.600 -0.083 0.000 1.050 99 K CA 1.171 57.445 56.287 -0.021 0.000 0.942 99 K CB -0.405 32.064 32.500 -0.053 0.000 0.724 99 K HN 0.335 nan 8.250 nan 0.000 0.446 100 L N 0.957 122.063 121.223 -0.194 0.000 2.072 100 L HA -0.103 4.242 4.340 0.007 0.000 0.205 100 L C 2.480 179.299 176.870 -0.086 0.000 1.079 100 L CA 0.721 55.349 54.840 -0.354 0.000 0.752 100 L CB -0.444 41.262 42.059 -0.588 0.000 0.906 100 L HN 0.199 nan 8.230 nan 0.000 0.436 101 L N -0.542 120.640 121.223 -0.068 0.000 2.027 101 L HA -0.175 4.169 4.340 0.007 0.000 0.206 101 L C 2.715 179.602 176.870 0.028 0.000 1.074 101 L CA 1.377 56.198 54.840 -0.031 0.000 0.745 101 L CB -0.135 41.876 42.059 -0.080 0.000 0.898 101 L HN 0.265 nan 8.230 nan 0.000 0.433 102 S N -0.956 114.771 115.700 0.045 0.000 2.359 102 S HA -0.312 4.162 4.470 0.007 0.000 0.223 102 S C 1.798 176.470 174.600 0.120 0.000 1.039 102 S CA 1.793 60.041 58.200 0.080 0.000 1.042 102 S CB -0.566 62.680 63.200 0.076 0.000 0.915 102 S HN 0.622 nan 8.310 nan 0.000 0.439 103 H N 0.545 119.642 119.070 0.044 0.000 2.319 103 H HA -0.109 4.451 4.556 0.007 0.000 0.297 103 H C 2.125 177.506 175.328 0.088 0.000 1.097 103 H CA 1.901 57.996 56.048 0.078 0.000 1.285 103 H CB -0.789 29.018 29.762 0.075 0.000 1.368 103 H HN 0.387 nan 8.280 nan 0.000 0.495 104 C N -0.048 119.260 119.300 0.014 0.000 2.432 104 C HA -0.035 4.430 4.460 0.007 0.000 0.282 104 C C 2.705 177.651 174.990 -0.073 0.000 1.388 104 C CA 0.456 59.441 59.018 -0.056 0.000 1.777 104 C CB -1.141 26.635 27.740 0.060 0.000 1.882 104 C HN 0.542 nan 8.230 nan 0.000 0.520 105 L N 0.102 121.319 121.223 -0.011 0.000 2.131 105 L HA 0.055 4.399 4.340 0.007 0.000 0.206 105 L C 2.255 179.132 176.870 0.013 0.000 1.087 105 L CA 1.579 56.447 54.840 0.046 0.000 0.767 105 L CB -0.928 41.200 42.059 0.115 0.000 0.917 105 L HN 0.295 nan 8.230 nan 0.000 0.441 106 L N -2.039 119.170 121.223 -0.023 0.000 2.005 106 L HA -0.189 4.155 4.340 0.007 0.000 0.207 106 L C 2.435 179.109 176.870 -0.328 0.000 1.072 106 L CA 0.826 55.627 54.840 -0.065 0.000 0.744 106 L CB -0.635 41.449 42.059 0.042 0.000 0.895 106 L HN 0.011 nan 8.230 nan 0.000 0.433 107 V N -0.294 119.416 119.914 -0.341 0.000 2.324 107 V HA -0.342 3.783 4.120 0.007 0.000 0.250 107 V C 2.570 178.461 176.094 -0.339 0.000 1.060 107 V CA 2.487 64.562 62.300 -0.374 0.000 1.042 107 V CB -0.888 30.725 31.823 -0.349 0.000 0.650 107 V HN 0.509 nan 8.190 nan 0.000 0.450 108 T N 0.054 114.466 114.554 -0.236 0.000 2.746 108 T HA -0.110 4.245 4.350 0.007 0.000 0.267 108 T C 1.875 176.429 174.700 -0.243 0.000 1.039 108 T CA 1.446 63.435 62.100 -0.184 0.000 1.142 108 T CB -0.246 68.563 68.868 -0.099 0.000 0.866 108 T HN 0.287 nan 8.240 nan 0.000 0.444 109 L N 0.621 121.697 121.223 -0.244 0.000 2.027 109 L HA -0.076 4.268 4.340 0.007 0.000 0.206 109 L C 3.098 179.730 176.870 -0.397 0.000 1.074 109 L CA 1.230 55.941 54.840 -0.216 0.000 0.745 109 L CB -0.767 41.288 42.059 -0.006 0.000 0.898 109 L HN 0.255 nan 8.230 nan 0.000 0.433 110 A N 0.221 122.555 122.820 -0.810 0.000 1.892 110 A HA -0.260 4.064 4.320 0.007 0.000 0.218 110 A C 2.416 179.693 177.584 -0.512 0.000 1.188 110 A CA 2.060 53.442 52.037 -1.092 0.000 0.631 110 A CB -0.758 17.439 19.000 -1.339 0.000 0.822 110 A HN 0.443 nan 8.150 nan 0.000 0.447 111 A N -2.485 120.061 122.820 -0.457 0.000 2.119 111 A HA -0.065 4.260 4.320 0.007 0.000 0.217 111 A C 1.851 179.101 177.584 -0.558 0.000 1.153 111 A CA 1.386 53.153 52.037 -0.449 0.000 0.692 111 A CB -0.538 18.174 19.000 -0.480 0.000 0.799 111 A HN 0.701 nan 8.150 nan 0.000 0.458 112 H N -1.952 116.911 119.070 -0.344 0.000 3.058 112 H HA 0.338 4.898 4.556 0.008 0.000 0.258 112 H C -0.069 175.154 175.328 -0.175 0.000 1.015 112 H CA 0.237 56.093 56.048 -0.320 0.000 1.210 112 H CB 0.574 29.950 29.762 -0.644 0.000 1.481 112 H HN 0.299 nan 8.280 nan 0.000 0.492 113 L N 2.929 124.126 121.223 -0.043 0.000 2.839 113 L HA 0.194 4.539 4.340 0.007 0.000 0.259 113 L C -1.702 175.201 176.870 0.055 0.000 1.369 113 L CA -1.305 53.553 54.840 0.031 0.000 0.845 113 L CB 1.328 43.437 42.059 0.083 0.000 1.181 113 L HN -0.064 nan 8.230 nan 0.000 0.529 114 P HA -0.302 nan 4.420 nan 0.000 0.214 114 P C 1.553 178.904 177.300 0.086 0.000 1.172 114 P CA 2.081 65.204 63.100 0.038 0.000 0.925 114 P CB 0.367 32.065 31.700 -0.003 0.000 0.793 115 A N -0.123 122.732 122.820 0.059 0.000 1.940 115 A HA -0.224 4.101 4.320 0.007 0.000 0.219 115 A C 2.094 179.721 177.584 0.073 0.000 1.176 115 A CA 2.195 54.265 52.037 0.056 0.000 0.631 115 A CB -1.243 17.780 19.000 0.038 0.000 0.814 115 A HN 0.201 nan 8.150 nan 0.000 0.446 116 E N -1.525 118.732 120.200 0.095 0.000 2.299 116 E HA 0.069 4.423 4.350 0.007 0.000 0.193 116 E C 0.539 177.222 176.600 0.139 0.000 0.998 116 E CA 0.084 56.545 56.400 0.102 0.000 0.851 116 E CB -0.184 29.578 29.700 0.104 0.000 0.795 116 E HN 0.550 nan 8.360 nan 0.000 0.492 117 F N 2.616 122.575 119.950 0.015 0.000 2.727 117 F HA 0.065 4.596 4.527 0.006 0.000 0.349 117 F C 0.474 176.298 175.800 0.039 0.000 1.172 117 F CA -0.327 57.682 58.000 0.016 0.000 1.355 117 F CB -0.793 38.191 39.000 -0.027 0.000 1.546 117 F HN -0.190 nan 8.300 nan 0.000 0.596 118 T N -0.620 113.860 114.554 -0.123 0.000 2.813 118 T HA 0.181 4.536 4.350 0.007 0.000 0.297 118 T C -1.469 173.105 174.700 -0.209 0.000 1.036 118 T CA -1.455 60.582 62.100 -0.106 0.000 1.044 118 T CB 1.202 70.041 68.868 -0.049 0.000 0.993 118 T HN 0.059 nan 8.240 nan 0.000 0.535 119 P HA -0.033 nan 4.420 nan 0.000 0.216 119 P C 1.585 178.814 177.300 -0.119 0.000 1.150 119 P CA 1.542 64.582 63.100 -0.100 0.000 0.837 119 P CB -0.277 31.391 31.700 -0.053 0.000 0.786 120 A N -0.863 121.902 122.820 -0.092 0.000 1.929 120 A HA -0.103 4.222 4.320 0.007 0.000 0.216 120 A C 2.261 179.800 177.584 -0.075 0.000 1.176 120 A CA 1.470 53.464 52.037 -0.071 0.000 0.628 120 A CB -1.522 17.450 19.000 -0.046 0.000 0.816 120 A HN 0.040 nan 8.150 nan 0.000 0.444 121 V N -0.623 119.227 119.914 -0.106 0.000 2.548 121 V HA -0.229 3.895 4.120 0.007 0.000 0.249 121 V C 2.325 178.346 176.094 -0.122 0.000 1.055 121 V CA 2.002 64.246 62.300 -0.094 0.000 1.065 121 V CB -1.026 30.749 31.823 -0.079 0.000 0.681 121 V HN 0.850 nan 8.190 nan 0.000 0.462 122 H N 0.436 119.233 119.070 -0.455 0.000 2.321 122 H HA -0.164 4.396 4.556 0.007 0.000 0.300 122 H C 2.281 177.530 175.328 -0.132 0.000 1.087 122 H CA 1.396 57.145 56.048 -0.498 0.000 1.319 122 H CB 0.129 29.472 29.762 -0.699 0.000 1.379 122 H HN 0.408 nan 8.280 nan 0.000 0.501 123 A N 0.181 122.976 122.820 -0.042 0.000 1.877 123 A HA -0.178 4.147 4.320 0.007 0.000 0.216 123 A C 2.585 180.187 177.584 0.030 0.000 1.186 123 A CA 1.869 53.874 52.037 -0.053 0.000 0.620 123 A CB -0.781 18.168 19.000 -0.085 0.000 0.822 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.189 115.532 115.700 0.034 0.000 2.355 124 S HA -0.055 4.419 4.470 0.007 0.000 0.222 124 S C 1.859 176.537 174.600 0.130 0.000 1.031 124 S CA 1.310 59.545 58.200 0.060 0.000 0.993 124 S CB -0.461 62.754 63.200 0.024 0.000 0.859 124 S HN 0.489 nan 8.310 nan 0.000 0.453 125 L N 1.163 122.479 121.223 0.155 0.000 2.042 125 L HA -0.199 4.146 4.340 0.007 0.000 0.210 125 L C 2.415 179.457 176.870 0.287 0.000 1.076 125 L CA 1.610 56.602 54.840 0.253 0.000 0.749 125 L CB -0.605 41.622 42.059 0.279 0.000 0.893 125 L HN 0.295 nan 8.230 nan 0.000 0.432 126 D N 0.051 120.598 120.400 0.245 0.000 2.104 126 D HA -0.205 4.439 4.640 0.007 0.000 0.194 126 D C 2.180 178.561 176.300 0.135 0.000 0.994 126 D CA 1.413 55.534 54.000 0.202 0.000 0.830 126 D CB 0.153 41.070 40.800 0.195 0.000 0.959 126 D HN 0.104 nan 8.370 nan 0.000 0.452 127 K N -0.847 119.626 120.400 0.122 0.000 2.057 127 K HA -0.142 4.183 4.320 0.007 0.000 0.207 127 K C 2.087 178.747 176.600 0.101 0.000 1.049 127 K CA 0.944 57.283 56.287 0.086 0.000 0.931 127 K CB -0.351 32.194 32.500 0.076 0.000 0.714 127 K HN 0.209 nan 8.250 nan 0.000 0.440 128 F N 1.967 121.920 119.950 0.006 0.000 2.075 128 F HA -0.174 4.356 4.527 0.006 0.000 0.297 128 F C 1.795 177.580 175.800 -0.025 0.000 1.113 128 F CA 1.375 59.366 58.000 -0.015 0.000 1.218 128 F CB -0.375 38.615 39.000 -0.015 0.000 0.984 128 F HN -0.122 nan 8.300 nan 0.000 0.472 129 L N 0.014 121.178 121.223 -0.098 0.000 2.083 129 L HA -0.202 4.142 4.340 0.007 0.000 0.209 129 L C 2.796 179.560 176.870 -0.176 0.000 1.083 129 L CA 1.136 55.859 54.840 -0.195 0.000 0.752 129 L CB -1.228 40.841 42.059 0.016 0.000 0.899 129 L HN 0.298 nan 8.230 nan 0.000 0.433 130 A N -0.555 122.210 122.820 -0.091 0.000 1.877 130 A HA -0.201 4.123 4.320 0.007 0.000 0.216 130 A C 2.515 180.004 177.584 -0.158 0.000 1.186 130 A CA 2.111 54.092 52.037 -0.094 0.000 0.620 130 A CB -0.649 18.324 19.000 -0.045 0.000 0.822 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 S N -0.386 115.211 115.700 -0.171 0.000 2.370 131 S HA -0.144 4.330 4.470 0.007 0.000 0.226 131 S C 1.878 176.320 174.600 -0.263 0.000 1.033 131 S CA 1.489 59.578 58.200 -0.185 0.000 1.011 131 S CB -0.510 62.607 63.200 -0.139 0.000 0.852 131 S HN 0.348 nan 8.310 nan 0.000 0.457 132 V N 1.523 121.204 119.914 -0.387 0.000 2.407 132 V HA -0.149 3.975 4.120 0.007 0.000 0.248 132 V C 2.414 178.313 176.094 -0.326 0.000 1.055 132 V CA 1.808 63.872 62.300 -0.393 0.000 1.049 132 V CB -0.861 30.636 31.823 -0.543 0.000 0.662 132 V HN 0.420 nan 8.190 nan 0.000 0.455 133 S N -0.402 115.115 115.700 -0.304 0.000 2.368 133 S HA -0.195 4.279 4.470 0.007 0.000 0.224 133 S C 2.111 176.407 174.600 -0.508 0.000 1.029 133 S CA 1.917 59.878 58.200 -0.398 0.000 0.988 133 S CB -0.393 62.672 63.200 -0.226 0.000 0.838 133 S HN 0.677 nan 8.310 nan 0.000 0.462 134 T N 2.156 116.505 114.554 -0.342 0.000 2.652 134 T HA -0.084 4.270 4.350 0.007 0.000 0.267 134 T C 1.946 176.470 174.700 -0.293 0.000 1.039 134 T CA 1.405 63.331 62.100 -0.291 0.000 1.153 134 T CB -0.491 68.262 68.868 -0.192 0.000 0.863 134 T HN 0.174 nan 8.240 nan 0.000 0.428 135 V N 1.663 121.421 119.914 -0.259 0.000 2.295 135 V HA -0.107 4.017 4.120 0.007 0.000 0.246 135 V C 2.464 178.412 176.094 -0.243 0.000 1.049 135 V CA 1.460 63.635 62.300 -0.208 0.000 1.024 135 V CB -0.660 31.064 31.823 -0.166 0.000 0.648 135 V HN 0.468 nan 8.190 nan 0.000 0.447 136 L N 0.615 121.623 121.223 -0.358 0.000 2.362 136 L HA -0.082 4.263 4.340 0.007 0.000 0.219 136 L C 2.124 178.731 176.870 -0.439 0.000 1.134 136 L CA 1.857 56.460 54.840 -0.395 0.000 0.807 136 L CB -0.834 40.912 42.059 -0.521 0.000 0.927 136 L HN 0.619 nan 8.230 nan 0.000 0.447 137 T N -5.674 108.526 114.554 -0.590 0.000 3.085 137 T HA 0.047 4.402 4.350 0.007 0.000 0.264 137 T C 1.635 176.137 174.700 -0.331 0.000 1.019 137 T CA 0.359 62.021 62.100 -0.729 0.000 0.910 137 T CB 0.236 68.435 68.868 -1.115 0.000 1.059 137 T HN 0.262 nan 8.240 nan 0.000 0.542 138 S N 1.783 117.371 115.700 -0.188 0.000 2.453 138 S HA 0.064 4.538 4.470 0.007 0.000 0.231 138 S C 1.491 176.090 174.600 -0.001 0.000 1.005 138 S CA 0.192 58.334 58.200 -0.095 0.000 0.949 138 S CB -0.439 62.705 63.200 -0.093 0.000 0.774 138 S HN 0.535 nan 8.310 nan 0.000 0.510 139 K N -0.210 120.224 120.400 0.056 0.000 2.437 139 K HA 0.284 4.609 4.320 0.007 0.000 0.205 139 K C 0.320 176.990 176.600 0.116 0.000 1.026 139 K CA -0.242 56.084 56.287 0.064 0.000 1.153 139 K CB -0.029 32.463 32.500 -0.014 0.000 0.863 139 K HN 0.438 nan 8.250 nan 0.000 0.502 140 Y N 1.770 122.029 120.300 -0.068 0.000 2.293 140 Y HA -0.205 4.348 4.550 0.006 0.000 0.291 140 Y C 1.161 177.072 175.900 0.019 0.000 1.137 140 Y CA 0.707 58.787 58.100 -0.034 0.000 1.202 140 Y CB 0.377 38.813 38.460 -0.040 0.000 0.990 140 Y HN 0.152 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.160 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535