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 1y2z_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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 4.786 126.028 121.223 0.031 0.000 2.418 2 L HA 0.408 4.752 4.340 0.007 0.000 0.274 2 L C 1.017 177.902 176.870 0.025 0.000 1.135 2 L CA 0.406 55.272 54.840 0.043 0.000 0.870 2 L CB 1.313 43.418 42.059 0.076 0.000 1.154 2 L HN 0.868 nan 8.230 nan 0.000 0.462 3 S N 3.551 119.262 115.700 0.018 0.000 2.645 3 S HA 0.364 4.838 4.470 0.007 0.000 0.266 3 S C -1.860 172.743 174.600 0.006 0.000 1.258 3 S CA -1.188 57.017 58.200 0.009 0.000 0.990 3 S CB 1.235 64.438 63.200 0.004 0.000 0.967 3 S HN 0.377 nan 8.310 nan 0.000 0.556 4 P HA 0.041 nan 4.420 nan 0.000 0.217 4 P C 1.531 178.827 177.300 -0.007 0.000 1.150 4 P CA 1.708 64.806 63.100 -0.003 0.000 0.832 4 P CB -0.245 31.453 31.700 -0.003 0.000 0.787 5 A N 0.039 122.856 122.820 -0.006 0.000 1.877 5 A HA -0.230 4.095 4.320 0.007 0.000 0.216 5 A C 2.044 179.622 177.584 -0.010 0.000 1.186 5 A CA 2.059 54.091 52.037 -0.008 0.000 0.620 5 A CB -1.469 17.527 19.000 -0.007 0.000 0.822 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N -0.010 120.387 120.400 -0.005 0.000 2.092 6 D HA -0.147 4.497 4.640 0.007 0.000 0.193 6 D C 1.939 178.225 176.300 -0.024 0.000 0.994 6 D CA 1.562 55.561 54.000 -0.002 0.000 0.828 6 D CB -0.316 40.496 40.800 0.020 0.000 0.963 6 D HN 0.523 nan 8.370 nan 0.000 0.450 7 K N 0.131 120.518 120.400 -0.022 0.000 2.103 7 K HA -0.084 4.240 4.320 0.007 0.000 0.207 7 K C 2.173 178.737 176.600 -0.061 0.000 1.048 7 K CA 1.136 57.394 56.287 -0.049 0.000 0.930 7 K CB -0.266 32.218 32.500 -0.026 0.000 0.716 7 K HN 0.092 nan 8.250 nan 0.000 0.444 8 T N 1.540 116.072 114.554 -0.036 0.000 2.701 8 T HA -0.095 4.259 4.350 0.007 0.000 0.263 8 T C 1.615 176.299 174.700 -0.026 0.000 1.040 8 T CA 1.330 63.414 62.100 -0.027 0.000 1.147 8 T CB -0.288 68.570 68.868 -0.016 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.426 9 N N 1.051 119.736 118.700 -0.025 0.000 2.036 9 N HA -0.099 4.645 4.740 0.007 0.000 0.195 9 N C 1.977 177.476 175.510 -0.018 0.000 1.037 9 N CA 0.908 53.949 53.050 -0.016 0.000 0.855 9 N CB -1.006 37.472 38.487 -0.015 0.000 1.033 9 N HN 0.173 nan 8.380 nan 0.000 0.423 10 V N 1.366 121.238 119.914 -0.070 0.000 2.255 10 V HA -0.235 3.889 4.120 0.007 0.000 0.247 10 V C 2.180 178.225 176.094 -0.082 0.000 1.051 10 V CA 1.642 63.852 62.300 -0.150 0.000 1.018 10 V CB -0.410 31.155 31.823 -0.431 0.000 0.641 10 V HN 0.336 nan 8.190 nan 0.000 0.445 11 K N -0.112 120.239 120.400 -0.082 0.000 2.097 11 K HA -0.136 4.188 4.320 0.007 0.000 0.206 11 K C 2.251 178.881 176.600 0.050 0.000 1.049 11 K CA 1.408 57.688 56.287 -0.013 0.000 0.933 11 K CB -0.394 32.087 32.500 -0.030 0.000 0.717 11 K HN 0.505 nan 8.250 nan 0.000 0.442 12 A N 1.522 124.361 122.820 0.032 0.000 1.841 12 A HA -0.116 4.208 4.320 0.007 0.000 0.214 12 A C 2.406 180.030 177.584 0.067 0.000 1.195 12 A CA 1.849 53.910 52.037 0.040 0.000 0.611 12 A CB -0.984 18.031 19.000 0.025 0.000 0.835 12 A HN 0.313 nan 8.150 nan 0.000 0.443 13 A N -1.650 121.224 122.820 0.090 0.000 1.892 13 A HA -0.246 4.078 4.320 0.007 0.000 0.218 13 A C 2.175 179.848 177.584 0.149 0.000 1.188 13 A CA 1.562 53.677 52.037 0.130 0.000 0.631 13 A CB -1.017 18.088 19.000 0.174 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.447 14 W N 0.552 121.852 121.300 -0.000 0.000 2.402 14 W HA -0.101 4.564 4.660 0.009 0.000 0.286 14 W C 2.148 178.672 176.519 0.008 0.000 1.221 14 W CA 1.230 58.579 57.345 0.006 0.000 1.257 14 W CB -0.345 29.091 29.460 -0.041 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.831 109.686 108.800 0.092 0.000 2.440 15 G HA2 -0.279 3.685 3.960 0.007 0.000 0.218 15 G HA3 -0.279 3.685 3.960 0.007 0.000 0.218 15 G C 1.590 176.462 174.900 -0.047 0.000 1.154 15 G CA 0.734 45.847 45.100 0.022 0.000 0.767 15 G HN 0.057 nan 8.290 nan 0.000 0.552 16 K N 0.287 120.664 120.400 -0.039 0.000 2.217 16 K HA 0.082 4.406 4.320 0.007 0.000 0.202 16 K C 2.583 179.133 176.600 -0.083 0.000 1.051 16 K CA 0.326 56.594 56.287 -0.032 0.000 0.952 16 K CB -0.383 32.125 32.500 0.014 0.000 0.736 16 K HN 0.290 nan 8.250 nan 0.000 0.453 17 V N 0.829 120.603 119.914 -0.233 0.000 2.295 17 V HA -0.210 3.914 4.120 0.007 0.000 0.246 17 V C 1.862 177.742 176.094 -0.357 0.000 1.049 17 V CA 1.839 63.904 62.300 -0.392 0.000 1.024 17 V CB -1.201 30.063 31.823 -0.932 0.000 0.648 17 V HN 0.581 nan 8.190 nan 0.000 0.447 18 G N 0.268 108.862 108.800 -0.344 0.000 2.672 18 G HA2 -0.379 3.585 3.960 0.007 0.000 0.324 18 G HA3 -0.379 3.585 3.960 0.007 0.000 0.324 18 G C 1.124 175.829 174.900 -0.324 0.000 1.286 18 G CA 0.882 45.829 45.100 -0.255 0.000 1.004 18 G HN 1.242 nan 8.290 nan 0.000 0.548 19 A N -0.719 121.875 122.820 -0.377 0.000 2.248 19 A HA 0.134 4.458 4.320 0.007 0.000 0.210 19 A C 1.680 178.910 177.584 -0.589 0.000 1.174 19 A CA 1.976 53.749 52.037 -0.440 0.000 0.750 19 A CB -0.522 18.227 19.000 -0.419 0.000 0.780 19 A HN 0.717 nan 8.150 nan 0.000 0.478 20 H N -1.383 117.414 119.070 -0.455 0.000 2.551 20 H HA 0.296 4.856 4.556 0.007 0.000 0.271 20 H C 2.270 177.061 175.328 -0.894 0.000 0.984 20 H CA 0.597 56.218 56.048 -0.712 0.000 1.164 20 H CB -0.127 28.996 29.762 -1.066 0.000 1.437 20 H HN 0.532 nan 8.280 nan 0.000 0.550 21 A N 1.343 123.824 122.820 -0.565 0.000 1.927 21 A HA -0.193 4.131 4.320 0.007 0.000 0.220 21 A C 2.758 180.264 177.584 -0.130 0.000 1.185 21 A CA 1.892 53.710 52.037 -0.365 0.000 0.639 21 A CB -1.223 17.692 19.000 -0.141 0.000 0.820 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.395 108.341 108.800 -0.108 0.000 2.440 22 G HA2 -0.232 3.732 3.960 0.007 0.000 0.218 22 G HA3 -0.232 3.732 3.960 0.007 0.000 0.218 22 G C 1.391 176.287 174.900 -0.008 0.000 1.154 22 G CA 1.043 46.125 45.100 -0.029 0.000 0.767 22 G HN 0.725 nan 8.290 nan 0.000 0.552 23 E N -0.344 119.825 120.200 -0.051 0.000 2.106 23 E HA -0.112 4.242 4.350 0.007 0.000 0.192 23 E C 2.218 178.920 176.600 0.170 0.000 0.984 23 E CA 0.870 57.292 56.400 0.037 0.000 0.806 23 E CB -0.213 29.512 29.700 0.040 0.000 0.750 23 E HN 0.514 nan 8.360 nan 0.000 0.458 24 Y N 0.878 121.126 120.300 -0.088 0.000 2.263 24 Y HA 0.035 4.590 4.550 0.007 0.000 0.292 24 Y C 2.576 178.475 175.900 -0.002 0.000 1.130 24 Y CA 0.692 58.735 58.100 -0.095 0.000 1.179 24 Y CB -1.290 37.081 38.460 -0.149 0.000 0.998 24 Y HN 0.059 nan 8.280 nan 0.000 0.532 25 G N 0.194 109.100 108.800 0.177 0.000 2.480 25 G HA2 -0.257 3.707 3.960 0.007 0.000 0.216 25 G HA3 -0.257 3.707 3.960 0.007 0.000 0.216 25 G C 2.021 176.969 174.900 0.080 0.000 1.200 25 G CA 1.661 46.835 45.100 0.123 0.000 0.782 25 G HN 0.439 nan 8.290 nan 0.000 0.554 26 A N 0.599 123.468 122.820 0.081 0.000 1.892 26 A HA -0.142 4.182 4.320 0.007 0.000 0.218 26 A C 2.206 179.833 177.584 0.073 0.000 1.188 26 A CA 2.255 54.339 52.037 0.078 0.000 0.631 26 A CB -0.564 18.477 19.000 0.070 0.000 0.822 26 A HN 0.527 nan 8.150 nan 0.000 0.447 27 E N -0.427 119.826 120.200 0.088 0.000 2.106 27 E HA -0.070 4.285 4.350 0.007 0.000 0.192 27 E C 2.147 178.763 176.600 0.027 0.000 0.984 27 E CA 0.880 57.326 56.400 0.077 0.000 0.806 27 E CB -0.245 29.510 29.700 0.092 0.000 0.750 27 E HN 0.547 nan 8.360 nan 0.000 0.458 28 A N 1.033 123.864 122.820 0.018 0.000 1.933 28 A HA -0.149 4.175 4.320 0.007 0.000 0.218 28 A C 2.169 179.690 177.584 -0.105 0.000 1.175 28 A CA 1.041 53.066 52.037 -0.020 0.000 0.628 28 A CB -0.584 18.426 19.000 0.017 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 L N -0.978 120.154 121.223 -0.152 0.000 2.027 29 L HA -0.190 4.155 4.340 0.007 0.000 0.206 29 L C 2.697 179.258 176.870 -0.513 0.000 1.074 29 L CA 1.799 56.374 54.840 -0.440 0.000 0.745 29 L CB -0.525 41.357 42.059 -0.295 0.000 0.898 29 L HN 0.570 nan 8.230 nan 0.000 0.433 30 E N 0.479 120.603 120.200 -0.126 0.000 2.085 30 E HA -0.253 4.101 4.350 0.007 0.000 0.194 30 E C 2.326 178.931 176.600 0.009 0.000 0.994 30 E CA 1.268 57.701 56.400 0.054 0.000 0.801 30 E CB 0.110 29.900 29.700 0.150 0.000 0.743 30 E HN 0.395 nan 8.360 nan 0.000 0.453 31 R N -0.140 120.337 120.500 -0.037 0.000 2.115 31 R HA -0.070 4.274 4.340 0.007 0.000 0.230 31 R C 2.498 178.789 176.300 -0.016 0.000 1.111 31 R CA 1.385 57.468 56.100 -0.027 0.000 0.976 31 R CB -0.272 30.009 30.300 -0.031 0.000 0.870 31 R HN 0.319 nan 8.270 nan 0.000 0.445 32 M N 0.114 119.669 119.600 -0.074 0.000 2.132 32 M HA -0.130 4.355 4.480 0.007 0.000 0.263 32 M C 1.262 177.613 176.300 0.086 0.000 1.065 32 M CA 1.714 57.034 55.300 0.035 0.000 1.122 32 M CB 0.025 32.535 32.600 -0.149 0.000 1.365 32 M HN 0.010 nan 8.290 nan 0.000 0.411 33 F N 0.697 120.694 119.950 0.077 0.000 2.171 33 F HA -0.173 4.358 4.527 0.006 0.000 0.300 33 F C 2.104 177.923 175.800 0.032 0.000 1.090 33 F CA 1.228 59.257 58.000 0.048 0.000 1.293 33 F CB -1.064 37.938 39.000 0.003 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.549 119.771 121.223 0.161 0.000 2.127 34 L HA -0.104 4.240 4.340 0.007 0.000 0.203 34 L C 2.366 179.197 176.870 -0.065 0.000 1.080 34 L CA 0.965 55.835 54.840 0.050 0.000 0.768 34 L CB -0.598 41.477 42.059 0.027 0.000 0.924 34 L HN -0.001 nan 8.230 nan 0.000 0.444 35 S N -0.699 114.888 115.700 -0.187 0.000 2.395 35 S HA 0.049 4.523 4.470 0.007 0.000 0.225 35 S C 0.372 174.521 174.600 -0.751 0.000 1.027 35 S CA 0.782 58.644 58.200 -0.564 0.000 0.965 35 S CB 0.046 62.714 63.200 -0.887 0.000 0.812 35 S HN 0.203 nan 8.310 nan 0.000 0.482 36 F N 1.396 121.396 119.950 0.084 0.000 2.550 36 F HA 0.363 4.895 4.527 0.007 0.000 0.348 36 F C -2.038 173.840 175.800 0.130 0.000 1.219 36 F CA -2.128 55.926 58.000 0.091 0.000 1.203 36 F CB 1.259 40.308 39.000 0.081 0.000 1.436 36 F HN -0.034 nan 8.300 nan 0.000 0.541 37 P HA -0.174 nan 4.420 nan 0.000 0.223 37 P C 1.612 179.027 177.300 0.192 0.000 1.144 37 P CA 1.494 64.704 63.100 0.183 0.000 0.783 37 P CB -0.162 31.601 31.700 0.105 0.000 0.771 38 T N -2.704 111.971 114.554 0.202 0.000 2.962 38 T HA -0.128 4.226 4.350 0.007 0.000 0.270 38 T C 1.748 176.588 174.700 0.233 0.000 1.088 38 T CA 1.927 64.131 62.100 0.173 0.000 1.127 38 T CB -1.747 67.213 68.868 0.153 0.000 0.883 38 T HN 0.257 nan 8.240 nan 0.000 0.493 39 T N -0.084 114.669 114.554 0.331 0.000 3.007 39 T HA 0.056 4.410 4.350 0.007 0.000 0.270 39 T C 1.782 176.822 174.700 0.567 0.000 1.107 39 T CA 0.608 62.986 62.100 0.464 0.000 1.118 39 T CB -0.468 68.638 68.868 0.396 0.000 0.889 39 T HN 0.464 nan 8.240 nan 0.000 0.506 40 K N 1.346 121.975 120.400 0.383 0.000 2.362 40 K HA -0.048 4.276 4.320 0.007 0.000 0.200 40 K C 2.587 179.279 176.600 0.154 0.000 1.046 40 K CA 1.452 57.861 56.287 0.203 0.000 0.952 40 K CB -0.454 32.054 32.500 0.014 0.000 0.753 40 K HN 0.687 nan 8.250 nan 0.000 0.466 41 T N -1.642 112.953 114.554 0.068 0.000 2.946 41 T HA -0.176 4.178 4.350 0.007 0.000 0.271 41 T C 1.425 175.958 174.700 -0.278 0.000 1.104 41 T CA 0.993 63.001 62.100 -0.153 0.000 1.114 41 T CB -0.307 68.396 68.868 -0.275 0.000 0.867 41 T HN 0.207 nan 8.240 nan 0.000 0.513 42 Y N -0.179 120.150 120.300 0.049 0.000 2.466 42 Y HA 0.436 4.990 4.550 0.007 0.000 0.272 42 Y C 0.458 176.062 175.900 -0.495 0.000 1.169 42 Y CA -0.916 57.051 58.100 -0.222 0.000 1.285 42 Y CB 0.178 38.433 38.460 -0.343 0.000 1.078 42 Y HN 0.252 nan 8.280 nan 0.000 0.523 43 F N -0.116 119.808 119.950 -0.044 0.000 2.818 43 F HA 0.334 4.865 4.527 0.007 0.000 0.369 43 F C -1.671 174.057 175.800 -0.120 0.000 1.327 43 F CA -2.248 55.590 58.000 -0.269 0.000 1.211 43 F CB 0.366 39.007 39.000 -0.598 0.000 1.036 43 F HN -0.122 nan 8.300 nan 0.000 0.510 44 P HA -0.231 nan 4.420 nan 0.000 0.218 44 P C 1.190 178.611 177.300 0.202 0.000 1.148 44 P CA 1.787 64.964 63.100 0.128 0.000 0.822 44 P CB -0.172 31.572 31.700 0.074 0.000 0.784 45 H N -2.598 116.532 119.070 0.101 0.000 2.547 45 H HA 0.232 4.791 4.556 0.006 0.000 0.266 45 H C 0.484 176.025 175.328 0.355 0.000 0.988 45 H CA -0.562 55.593 56.048 0.179 0.000 1.147 45 H CB -1.306 28.559 29.762 0.172 0.000 1.365 45 H HN 0.159 nan 8.280 nan 0.000 0.589 46 F N 1.154 120.972 119.950 -0.220 0.000 2.440 46 F HA 0.209 4.739 4.527 0.005 0.000 0.328 46 F C 0.263 175.989 175.800 -0.122 0.000 1.070 46 F CA -1.423 56.450 58.000 -0.211 0.000 1.011 46 F CB 1.585 40.449 39.000 -0.228 0.000 1.226 46 F HN -0.008 nan 8.300 nan 0.000 0.491 47 D N 2.540 122.944 120.400 0.007 0.000 2.396 47 D HA 0.208 4.852 4.640 0.007 0.000 0.225 47 D C 0.089 176.376 176.300 -0.021 0.000 1.121 47 D CA -0.046 53.941 54.000 -0.021 0.000 0.853 47 D CB 0.655 41.426 40.800 -0.048 0.000 1.043 47 D HN 0.414 nan 8.370 nan 0.000 0.500 48 L N 2.621 123.815 121.223 -0.048 0.000 2.629 48 L HA 0.106 4.450 4.340 0.007 0.000 0.230 48 L C 0.980 177.843 176.870 -0.011 0.000 1.151 48 L CA -0.289 54.488 54.840 -0.105 0.000 0.924 48 L CB -0.621 41.245 42.059 -0.322 0.000 1.137 48 L HN 0.337 nan 8.230 nan 0.000 0.457 49 S N -1.787 113.917 115.700 0.007 0.000 2.585 49 S HA 0.026 4.500 4.470 0.007 0.000 0.273 49 S C 0.055 174.699 174.600 0.073 0.000 1.339 49 S CA -0.526 57.700 58.200 0.044 0.000 1.028 49 S CB 0.609 63.824 63.200 0.025 0.000 0.906 49 S HN 0.317 nan 8.310 nan 0.000 0.528 50 H N 1.163 120.252 119.070 0.032 0.000 3.070 50 H HA 0.373 4.933 4.556 0.007 0.000 0.313 50 H C 1.577 176.923 175.328 0.030 0.000 0.997 50 H CA 1.500 57.572 56.048 0.040 0.000 1.438 50 H CB -0.346 29.435 29.762 0.032 0.000 1.455 50 H HN 1.228 nan 8.280 nan 0.000 0.575 51 G N 3.436 111.866 108.800 -0.616 0.000 2.143 51 G HA2 -0.310 3.654 3.960 0.007 0.000 0.249 51 G HA3 -0.310 3.654 3.960 0.007 0.000 0.249 51 G C 0.337 175.128 174.900 -0.182 0.000 0.981 51 G CA 0.425 45.253 45.100 -0.452 0.000 0.665 51 G HN 1.102 nan 8.290 nan 0.000 0.528 52 S N -0.220 115.411 115.700 -0.115 0.000 2.549 52 S HA 0.604 5.078 4.470 0.007 0.000 0.286 52 S C 1.716 176.265 174.600 -0.085 0.000 1.314 52 S CA 0.596 58.747 58.200 -0.081 0.000 1.062 52 S CB 1.719 64.881 63.200 -0.064 0.000 0.865 52 S HN 1.747 nan 8.310 nan 0.000 0.498 53 A N 2.937 125.702 122.820 -0.092 0.000 2.015 53 A HA -0.071 4.253 4.320 0.007 0.000 0.219 53 A C 2.306 179.817 177.584 -0.122 0.000 1.163 53 A CA 1.306 53.292 52.037 -0.085 0.000 0.646 53 A CB -0.721 18.234 19.000 -0.074 0.000 0.806 53 A HN 0.944 nan 8.150 nan 0.000 0.448 54 Q N -0.628 119.041 119.800 -0.218 0.000 2.046 54 Q HA -0.108 4.236 4.340 0.007 0.000 0.200 54 Q C 2.133 177.961 176.000 -0.288 0.000 0.975 54 Q CA 1.681 57.204 55.803 -0.468 0.000 0.836 54 Q CB -0.209 28.008 28.738 -0.869 0.000 0.896 54 Q HN 0.500 nan 8.270 nan 0.000 0.428 55 V N 1.056 120.921 119.914 -0.081 0.000 2.358 55 V HA -0.256 3.868 4.120 0.007 0.000 0.246 55 V C 2.082 178.263 176.094 0.145 0.000 1.047 55 V CA 1.666 64.070 62.300 0.173 0.000 1.035 55 V CB -0.386 31.558 31.823 0.203 0.000 0.658 55 V HN 0.286 nan 8.190 nan 0.000 0.452 56 K N 0.137 120.565 120.400 0.047 0.000 2.009 56 K HA -0.148 4.176 4.320 0.007 0.000 0.210 56 K C 2.264 178.901 176.600 0.061 0.000 1.049 56 K CA 1.625 57.935 56.287 0.039 0.000 0.929 56 K CB -0.755 31.742 32.500 -0.004 0.000 0.714 56 K HN 0.549 nan 8.250 nan 0.000 0.440 57 G N 0.217 109.048 108.800 0.051 0.000 2.446 57 G HA2 -0.318 3.646 3.960 0.007 0.000 0.217 57 G HA3 -0.318 3.646 3.960 0.007 0.000 0.217 57 G C 1.321 176.312 174.900 0.151 0.000 1.168 57 G CA 1.413 46.557 45.100 0.073 0.000 0.771 57 G HN 0.383 nan 8.290 nan 0.000 0.551 58 H N 0.802 119.963 119.070 0.150 0.000 2.387 58 H HA 0.015 4.574 4.556 0.006 0.000 0.299 58 H C 2.654 178.098 175.328 0.192 0.000 1.090 58 H CA 1.782 57.987 56.048 0.261 0.000 1.332 58 H CB -0.540 29.528 29.762 0.509 0.000 1.386 58 H HN 0.237 nan 8.280 nan 0.000 0.516 59 G N 0.525 109.383 108.800 0.097 0.000 2.440 59 G HA2 -0.313 3.652 3.960 0.007 0.000 0.218 59 G HA3 -0.313 3.652 3.960 0.007 0.000 0.218 59 G C 1.734 176.643 174.900 0.015 0.000 1.154 59 G CA 0.801 45.921 45.100 0.033 0.000 0.767 59 G HN 0.407 nan 8.290 nan 0.000 0.552 60 K N 0.340 120.758 120.400 0.031 0.000 2.002 60 K HA -0.095 4.229 4.320 0.007 0.000 0.209 60 K C 2.562 179.181 176.600 0.032 0.000 1.048 60 K CA 1.461 57.768 56.287 0.033 0.000 0.930 60 K CB -0.186 32.334 32.500 0.033 0.000 0.714 60 K HN 0.116 nan 8.250 nan 0.000 0.438 61 K N 0.298 120.709 120.400 0.018 0.000 2.034 61 K HA -0.166 4.158 4.320 0.007 0.000 0.214 61 K C 1.965 178.559 176.600 -0.009 0.000 1.051 61 K CA 1.799 58.098 56.287 0.020 0.000 0.931 61 K CB -0.304 32.221 32.500 0.040 0.000 0.715 61 K HN -0.011 nan 8.250 nan 0.000 0.446 62 V N 0.564 120.416 119.914 -0.102 0.000 2.295 62 V HA -0.268 3.856 4.120 0.007 0.000 0.246 62 V C 2.210 178.333 176.094 0.048 0.000 1.049 62 V CA 1.984 64.251 62.300 -0.056 0.000 1.024 62 V CB -0.810 30.931 31.823 -0.136 0.000 0.648 62 V HN 0.447 nan 8.190 nan 0.000 0.447 63 A N 0.158 123.036 122.820 0.095 0.000 1.865 63 A HA -0.302 4.022 4.320 0.007 0.000 0.217 63 A C 1.982 179.701 177.584 0.226 0.000 1.191 63 A CA 2.298 54.474 52.037 0.233 0.000 0.623 63 A CB -0.824 18.297 19.000 0.201 0.000 0.826 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N -0.058 120.427 120.400 0.142 0.000 2.133 64 D HA -0.106 4.538 4.640 0.007 0.000 0.195 64 D C 2.190 178.548 176.300 0.096 0.000 0.997 64 D CA 1.746 55.819 54.000 0.122 0.000 0.840 64 D CB -0.442 40.408 40.800 0.084 0.000 0.947 64 D HN 0.449 nan 8.370 nan 0.000 0.452 65 A N 0.247 123.106 122.820 0.066 0.000 1.930 65 A HA -0.092 4.232 4.320 0.007 0.000 0.217 65 A C 2.351 179.936 177.584 0.002 0.000 1.175 65 A CA 0.768 52.827 52.037 0.037 0.000 0.627 65 A CB -0.654 18.369 19.000 0.038 0.000 0.815 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.764 120.444 121.223 -0.025 0.000 2.046 66 L HA -0.165 4.179 4.340 0.007 0.000 0.208 66 L C 2.814 179.529 176.870 -0.259 0.000 1.077 66 L CA 1.786 56.522 54.840 -0.172 0.000 0.747 66 L CB -0.924 40.962 42.059 -0.289 0.000 0.896 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 T N -0.537 113.949 114.554 -0.114 0.000 2.652 67 T HA -0.246 4.108 4.350 0.007 0.000 0.267 67 T C 1.649 176.376 174.700 0.046 0.000 1.039 67 T CA 2.038 64.149 62.100 0.018 0.000 1.153 67 T CB -0.403 68.632 68.868 0.279 0.000 0.863 67 T HN 0.312 nan 8.240 nan 0.000 0.428 68 N N 1.211 119.965 118.700 0.089 0.000 2.149 68 N HA -0.063 4.681 4.740 0.007 0.000 0.188 68 N C 1.814 177.455 175.510 0.218 0.000 1.019 68 N CA 1.408 54.556 53.050 0.163 0.000 0.857 68 N CB -0.364 38.175 38.487 0.086 0.000 0.997 68 N HN 0.377 nan 8.380 nan 0.000 0.426 69 A N -0.270 122.617 122.820 0.111 0.000 1.897 69 A HA -0.013 4.311 4.320 0.007 0.000 0.215 69 A C 2.365 180.077 177.584 0.213 0.000 1.181 69 A CA 1.346 53.474 52.037 0.153 0.000 0.620 69 A CB -0.731 18.319 19.000 0.083 0.000 0.821 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.007 119.953 119.914 0.077 0.000 2.295 70 V HA -0.242 3.882 4.120 0.007 0.000 0.246 70 V C 3.059 179.129 176.094 -0.040 0.000 1.049 70 V CA 1.875 64.109 62.300 -0.110 0.000 1.024 70 V CB -1.258 30.378 31.823 -0.311 0.000 0.648 70 V HN 0.597 nan 8.190 nan 0.000 0.447 71 A N -0.415 122.404 122.820 -0.002 0.000 1.940 71 A HA -0.226 4.098 4.320 0.007 0.000 0.219 71 A C 1.586 178.995 177.584 -0.292 0.000 1.176 71 A CA 1.991 53.965 52.037 -0.105 0.000 0.631 71 A CB -0.607 18.360 19.000 -0.056 0.000 0.814 71 A HN 0.762 nan 8.150 nan 0.000 0.446 72 H N -1.947 117.136 119.070 0.021 0.000 2.490 72 H HA 0.352 4.915 4.556 0.012 0.000 0.285 72 H C 1.019 176.370 175.328 0.039 0.000 1.127 72 H CA 0.041 56.103 56.048 0.024 0.000 0.993 72 H CB 0.264 30.039 29.762 0.021 0.000 1.653 72 H HN 0.131 nan 8.280 nan 0.000 0.557 73 V N 0.167 120.141 119.914 0.099 0.000 2.688 73 V HA -0.230 3.894 4.120 0.007 0.000 0.256 73 V C 1.270 177.417 176.094 0.089 0.000 1.084 73 V CA 2.057 64.427 62.300 0.118 0.000 1.103 73 V CB 0.033 31.885 31.823 0.048 0.000 0.688 73 V HN 0.568 nan 8.190 nan 0.000 0.480 74 D N -0.662 119.775 120.400 0.061 0.000 2.323 74 D HA -0.005 4.639 4.640 0.007 0.000 0.209 74 D C 0.804 177.138 176.300 0.056 0.000 0.973 74 D CA 0.948 54.975 54.000 0.046 0.000 0.874 74 D CB 0.226 41.040 40.800 0.024 0.000 0.930 74 D HN 0.522 nan 8.370 nan 0.000 0.521 75 D N -0.422 120.030 120.400 0.087 0.000 2.940 75 D HA 0.144 4.788 4.640 0.007 0.000 0.366 75 D C 1.474 177.815 176.300 0.068 0.000 1.446 75 D CA -0.110 53.935 54.000 0.076 0.000 0.780 75 D CB 0.056 40.916 40.800 0.101 0.000 1.206 75 D HN -0.164 nan 8.370 nan 0.000 0.454 76 M N 0.112 119.745 119.600 0.056 0.000 2.082 76 M HA -0.096 4.389 4.480 0.007 0.000 0.258 76 M C -0.781 175.507 176.300 -0.020 0.000 1.069 76 M CA 1.934 57.247 55.300 0.022 0.000 1.102 76 M CB -1.214 31.388 32.600 0.004 0.000 1.336 76 M HN 0.109 nan 8.290 nan 0.000 0.404 77 P HA -0.141 nan 4.420 nan 0.000 0.216 77 P C 0.641 177.923 177.300 -0.029 0.000 1.153 77 P CA 1.541 64.622 63.100 -0.032 0.000 0.858 77 P CB -0.147 31.539 31.700 -0.023 0.000 0.789 78 N N -1.287 117.401 118.700 -0.020 0.000 2.251 78 N HA 0.000 4.744 4.740 0.007 0.000 0.181 78 N C 1.731 177.204 175.510 -0.061 0.000 1.019 78 N CA 0.983 54.018 53.050 -0.026 0.000 0.862 78 N CB -0.686 37.797 38.487 -0.007 0.000 0.992 78 N HN -0.058 nan 8.380 nan 0.000 0.429 79 A N 0.205 122.972 122.820 -0.088 0.000 2.024 79 A HA -0.033 4.291 4.320 0.007 0.000 0.220 79 A C 1.439 178.946 177.584 -0.129 0.000 1.164 79 A CA 1.093 53.008 52.037 -0.203 0.000 0.643 79 A CB -0.399 18.429 19.000 -0.287 0.000 0.806 79 A HN 0.273 nan 8.150 nan 0.000 0.451 80 L N 0.095 121.273 121.223 -0.075 0.000 2.910 80 L HA 0.068 4.412 4.340 0.007 0.000 0.252 80 L C 2.219 179.072 176.870 -0.028 0.000 1.195 80 L CA 0.512 55.321 54.840 -0.051 0.000 1.003 80 L CB -0.013 42.009 42.059 -0.061 0.000 1.328 80 L HN 0.500 nan 8.230 nan 0.000 0.540 81 S N 1.427 117.111 115.700 -0.027 0.000 2.380 81 S HA -0.344 4.130 4.470 0.007 0.000 0.229 81 S C 2.201 176.807 174.600 0.011 0.000 1.050 81 S CA 1.597 59.792 58.200 -0.009 0.000 1.100 81 S CB -0.365 62.831 63.200 -0.007 0.000 0.984 81 S HN 0.411 nan 8.310 nan 0.000 0.434 82 A N 1.544 124.373 122.820 0.015 0.000 1.883 82 A HA 0.038 4.362 4.320 0.007 0.000 0.217 82 A C 2.365 179.984 177.584 0.058 0.000 1.186 82 A CA 1.777 53.834 52.037 0.033 0.000 0.624 82 A CB -1.000 18.016 19.000 0.027 0.000 0.822 82 A HN 0.526 nan 8.150 nan 0.000 0.444 83 L N -0.137 121.129 121.223 0.071 0.000 2.093 83 L HA -0.115 4.229 4.340 0.007 0.000 0.208 83 L C 2.802 179.791 176.870 0.199 0.000 1.085 83 L CA 1.983 56.916 54.840 0.156 0.000 0.755 83 L CB -0.321 41.814 42.059 0.127 0.000 0.904 83 L HN 0.334 nan 8.230 nan 0.000 0.435 84 S N -0.759 114.987 115.700 0.076 0.000 2.382 84 S HA -0.179 4.295 4.470 0.007 0.000 0.228 84 S C 1.545 176.151 174.600 0.011 0.000 1.027 84 S CA 1.217 59.439 58.200 0.037 0.000 0.991 84 S CB -0.331 62.857 63.200 -0.021 0.000 0.823 84 S HN 0.454 nan 8.310 nan 0.000 0.469 85 D N 1.385 121.783 120.400 -0.003 0.000 2.078 85 D HA -0.061 4.583 4.640 0.007 0.000 0.193 85 D C 1.994 178.253 176.300 -0.068 0.000 0.990 85 D CA 0.703 54.674 54.000 -0.049 0.000 0.827 85 D CB -0.652 40.183 40.800 0.058 0.000 0.975 85 D HN 0.194 nan 8.370 nan 0.000 0.451 86 L N 0.867 122.098 121.223 0.013 0.000 1.978 86 L HA -0.266 4.078 4.340 0.007 0.000 0.218 86 L C 2.130 178.939 176.870 -0.103 0.000 1.075 86 L CA 2.081 56.902 54.840 -0.031 0.000 0.767 86 L CB -0.948 41.096 42.059 -0.025 0.000 0.890 86 L HN 0.125 nan 8.230 nan 0.000 0.434 87 H N -0.657 118.415 119.070 0.003 0.000 2.321 87 H HA -0.016 4.543 4.556 0.005 0.000 0.300 87 H C 2.143 177.380 175.328 -0.152 0.000 1.087 87 H CA 1.758 57.843 56.048 0.062 0.000 1.319 87 H CB -0.524 29.412 29.762 0.289 0.000 1.379 87 H HN 0.540 nan 8.280 nan 0.000 0.501 88 A N 0.323 123.013 122.820 -0.217 0.000 1.898 88 A HA -0.157 4.167 4.320 0.007 0.000 0.216 88 A C 1.438 178.673 177.584 -0.583 0.000 1.181 88 A CA 1.710 53.309 52.037 -0.730 0.000 0.620 88 A CB -0.187 18.416 19.000 -0.661 0.000 0.819 88 A HN 0.475 nan 8.150 nan 0.000 0.442 89 H N -1.844 117.128 119.070 -0.163 0.000 2.654 89 H HA 0.202 4.759 4.556 0.002 0.000 0.264 89 H C 1.691 176.955 175.328 -0.107 0.000 0.954 89 H CA 1.190 57.163 56.048 -0.125 0.000 1.199 89 H CB 0.342 30.059 29.762 -0.075 0.000 1.446 89 H HN 0.638 nan 8.280 nan 0.000 0.516 90 K N 0.770 121.155 120.400 -0.025 0.000 2.324 90 K HA 0.136 4.461 4.320 0.007 0.000 0.222 90 K C 1.797 178.344 176.600 -0.088 0.000 1.107 90 K CA 0.034 56.291 56.287 -0.050 0.000 0.873 90 K CB 0.178 32.648 32.500 -0.051 0.000 1.270 90 K HN -0.041 nan 8.250 nan 0.000 0.456 91 L N 1.124 122.269 121.223 -0.131 0.000 2.017 91 L HA -0.008 4.336 4.340 0.007 0.000 0.208 91 L C 0.682 177.523 176.870 -0.048 0.000 1.073 91 L CA 1.101 55.861 54.840 -0.132 0.000 0.745 91 L CB -0.471 41.428 42.059 -0.267 0.000 0.894 91 L HN 0.340 nan 8.230 nan 0.000 0.432 92 R N -0.350 120.106 120.500 -0.073 0.000 3.333 92 R HA -0.140 4.204 4.340 0.007 0.000 0.256 92 R C -0.605 175.781 176.300 0.143 0.000 1.010 92 R CA -0.178 55.879 56.100 -0.072 0.000 0.680 92 R CB -1.953 28.305 30.300 -0.068 0.000 1.102 92 R HN 0.116 nan 8.270 nan 0.000 0.440 93 V N 0.842 120.865 119.914 0.182 0.000 2.655 93 V HA -0.014 4.110 4.120 0.007 0.000 0.300 93 V C 1.252 177.500 176.094 0.256 0.000 1.044 93 V CA -0.036 62.217 62.300 -0.078 0.000 1.095 93 V CB 1.111 32.745 31.823 -0.314 0.000 0.952 93 V HN 0.218 nan 8.190 nan 0.000 0.485 94 D N 5.682 126.211 120.400 0.215 0.000 2.424 94 D HA 0.065 4.709 4.640 0.007 0.000 0.244 94 D C -1.581 174.842 176.300 0.206 0.000 1.134 94 D CA -1.280 52.879 54.000 0.265 0.000 0.881 94 D CB 1.921 42.867 40.800 0.243 0.000 1.191 94 D HN 0.264 nan 8.370 nan 0.000 0.445 95 P HA -0.161 nan 4.420 nan 0.000 0.217 95 P C 1.515 178.895 177.300 0.133 0.000 1.148 95 P CA 0.575 63.718 63.100 0.072 0.000 0.828 95 P CB 0.276 31.884 31.700 -0.153 0.000 0.783 96 V N -0.422 119.538 119.914 0.076 0.000 2.469 96 V HA -0.271 3.853 4.120 0.007 0.000 0.251 96 V C 1.764 177.862 176.094 0.007 0.000 1.064 96 V CA 2.107 64.427 62.300 0.032 0.000 1.066 96 V CB -1.568 30.270 31.823 0.024 0.000 0.667 96 V HN 0.184 nan 8.190 nan 0.000 0.461 97 N N -0.108 118.592 118.700 0.000 0.000 2.289 97 N HA -0.108 4.636 4.740 0.007 0.000 0.184 97 N C 1.575 176.969 175.510 -0.193 0.000 1.016 97 N CA 1.145 54.121 53.050 -0.123 0.000 0.872 97 N CB -0.328 38.034 38.487 -0.209 0.000 0.973 97 N HN 0.458 nan 8.380 nan 0.000 0.433 98 F N 1.468 121.343 119.950 -0.124 0.000 2.171 98 F HA -0.078 4.453 4.527 0.006 0.000 0.300 98 F C 1.962 177.693 175.800 -0.115 0.000 1.090 98 F CA 0.965 58.887 58.000 -0.130 0.000 1.293 98 F CB -0.103 38.792 39.000 -0.174 0.000 1.013 98 F HN -0.006 nan 8.300 nan 0.000 0.486 99 K N 0.292 120.715 120.400 0.038 0.000 2.148 99 K HA -0.109 4.216 4.320 0.007 0.000 0.204 99 K C 1.896 178.442 176.600 -0.090 0.000 1.050 99 K CA 1.203 57.475 56.287 -0.025 0.000 0.942 99 K CB -0.397 32.072 32.500 -0.053 0.000 0.724 99 K HN 0.334 nan 8.250 nan 0.000 0.446 100 L N 0.892 121.994 121.223 -0.202 0.000 2.072 100 L HA -0.087 4.257 4.340 0.007 0.000 0.205 100 L C 2.482 179.283 176.870 -0.115 0.000 1.079 100 L CA 0.762 55.380 54.840 -0.369 0.000 0.752 100 L CB -0.471 41.217 42.059 -0.618 0.000 0.906 100 L HN 0.181 nan 8.230 nan 0.000 0.436 101 L N -0.563 120.606 121.223 -0.089 0.000 2.056 101 L HA -0.181 4.163 4.340 0.007 0.000 0.207 101 L C 2.721 179.602 176.870 0.018 0.000 1.078 101 L CA 1.224 56.038 54.840 -0.042 0.000 0.749 101 L CB -0.063 41.946 42.059 -0.084 0.000 0.901 101 L HN 0.257 nan 8.230 nan 0.000 0.433 102 S N -1.028 114.692 115.700 0.033 0.000 2.359 102 S HA -0.305 4.169 4.470 0.007 0.000 0.224 102 S C 1.793 176.461 174.600 0.114 0.000 1.035 102 S CA 1.755 59.998 58.200 0.071 0.000 1.018 102 S CB -0.470 62.769 63.200 0.065 0.000 0.876 102 S HN 0.632 nan 8.310 nan 0.000 0.448 103 H N 0.457 119.547 119.070 0.032 0.000 2.319 103 H HA -0.088 4.472 4.556 0.006 0.000 0.299 103 H C 2.113 177.489 175.328 0.080 0.000 1.092 103 H CA 1.929 58.019 56.048 0.068 0.000 1.302 103 H CB -0.734 29.067 29.762 0.063 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N 0.091 119.404 119.300 0.022 0.000 2.419 104 C HA -0.043 4.422 4.460 0.007 0.000 0.283 104 C C 2.697 177.645 174.990 -0.070 0.000 1.373 104 C CA 0.426 59.415 59.018 -0.048 0.000 1.781 104 C CB -1.140 26.637 27.740 0.061 0.000 1.886 104 C HN 0.545 nan 8.230 nan 0.000 0.520 105 L N 0.176 121.393 121.223 -0.010 0.000 2.131 105 L HA 0.043 4.387 4.340 0.007 0.000 0.206 105 L C 2.282 179.160 176.870 0.014 0.000 1.087 105 L CA 1.561 56.429 54.840 0.047 0.000 0.767 105 L CB -1.032 41.095 42.059 0.113 0.000 0.917 105 L HN 0.303 nan 8.230 nan 0.000 0.441 106 L N -1.949 119.260 121.223 -0.023 0.000 1.976 106 L HA -0.211 4.133 4.340 0.007 0.000 0.209 106 L C 2.459 179.132 176.870 -0.329 0.000 1.071 106 L CA 0.970 55.768 54.840 -0.070 0.000 0.746 106 L CB -0.689 41.383 42.059 0.022 0.000 0.890 106 L HN 0.014 nan 8.230 nan 0.000 0.432 107 V N -0.169 119.540 119.914 -0.341 0.000 2.278 107 V HA -0.366 3.759 4.120 0.007 0.000 0.251 107 V C 2.569 178.458 176.094 -0.340 0.000 1.062 107 V CA 2.568 64.644 62.300 -0.373 0.000 1.038 107 V CB -0.963 30.649 31.823 -0.352 0.000 0.646 107 V HN 0.531 nan 8.190 nan 0.000 0.447 108 T N -0.044 114.368 114.554 -0.236 0.000 2.746 108 T HA -0.097 4.257 4.350 0.007 0.000 0.267 108 T C 1.868 176.425 174.700 -0.238 0.000 1.039 108 T CA 1.400 63.390 62.100 -0.182 0.000 1.142 108 T CB -0.239 68.574 68.868 -0.092 0.000 0.866 108 T HN 0.294 nan 8.240 nan 0.000 0.444 109 L N 0.620 121.698 121.223 -0.242 0.000 2.027 109 L HA -0.054 4.290 4.340 0.007 0.000 0.206 109 L C 3.101 179.728 176.870 -0.405 0.000 1.074 109 L CA 1.172 55.885 54.840 -0.212 0.000 0.745 109 L CB -0.746 41.317 42.059 0.006 0.000 0.898 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 A N 0.234 122.552 122.820 -0.837 0.000 1.892 110 A HA -0.247 4.077 4.320 0.007 0.000 0.218 110 A C 2.418 179.689 177.584 -0.522 0.000 1.188 110 A CA 1.986 53.359 52.037 -1.107 0.000 0.631 110 A CB -0.752 17.388 19.000 -1.432 0.000 0.822 110 A HN 0.432 nan 8.150 nan 0.000 0.447 111 A N -2.404 120.132 122.820 -0.474 0.000 2.121 111 A HA -0.077 4.247 4.320 0.007 0.000 0.218 111 A C 1.863 179.105 177.584 -0.570 0.000 1.154 111 A CA 1.425 53.179 52.037 -0.472 0.000 0.679 111 A CB -0.559 18.120 19.000 -0.535 0.000 0.795 111 A HN 0.697 nan 8.150 nan 0.000 0.458 112 H N -1.925 116.938 119.070 -0.345 0.000 3.017 112 H HA 0.330 4.890 4.556 0.007 0.000 0.255 112 H C 0.028 175.253 175.328 -0.171 0.000 0.990 112 H CA 0.270 56.125 56.048 -0.321 0.000 1.205 112 H CB 0.520 29.886 29.762 -0.659 0.000 1.460 112 H HN 0.303 nan 8.280 nan 0.000 0.478 113 L N 3.144 124.348 121.223 -0.033 0.000 2.892 113 L HA 0.188 4.532 4.340 0.007 0.000 0.251 113 L C -1.645 175.261 176.870 0.060 0.000 1.339 113 L CA -1.329 53.535 54.840 0.038 0.000 0.900 113 L CB 1.256 43.370 42.059 0.092 0.000 1.246 113 L HN -0.043 nan 8.230 nan 0.000 0.524 114 P HA -0.296 nan 4.420 nan 0.000 0.213 114 P C 1.554 178.904 177.300 0.083 0.000 1.176 114 P CA 2.015 65.136 63.100 0.036 0.000 0.919 114 P CB 0.367 32.064 31.700 -0.005 0.000 0.791 115 A N -0.029 122.825 122.820 0.057 0.000 1.917 115 A HA -0.231 4.093 4.320 0.007 0.000 0.219 115 A C 2.097 179.724 177.584 0.072 0.000 1.182 115 A CA 2.269 54.339 52.037 0.055 0.000 0.633 115 A CB -1.302 17.721 19.000 0.038 0.000 0.819 115 A HN 0.201 nan 8.150 nan 0.000 0.448 116 E N -1.538 118.719 120.200 0.094 0.000 2.299 116 E HA 0.064 4.418 4.350 0.007 0.000 0.193 116 E C 0.552 177.234 176.600 0.136 0.000 0.998 116 E CA 0.094 56.555 56.400 0.101 0.000 0.851 116 E CB -0.191 29.573 29.700 0.107 0.000 0.795 116 E HN 0.561 nan 8.360 nan 0.000 0.492 117 F N 2.582 122.541 119.950 0.016 0.000 2.783 117 F HA 0.075 4.605 4.527 0.006 0.000 0.338 117 F C 0.489 176.314 175.800 0.042 0.000 1.178 117 F CA -0.370 57.641 58.000 0.018 0.000 1.343 117 F CB -0.748 38.238 39.000 -0.023 0.000 1.496 117 F HN -0.189 nan 8.300 nan 0.000 0.583 118 T N -0.414 114.068 114.554 -0.121 0.000 2.766 118 T HA 0.179 4.533 4.350 0.007 0.000 0.295 118 T C -1.450 173.123 174.700 -0.212 0.000 1.024 118 T CA -1.416 60.620 62.100 -0.108 0.000 1.018 118 T CB 1.146 69.983 68.868 -0.052 0.000 1.002 118 T HN 0.072 nan 8.240 nan 0.000 0.532 119 P HA -0.050 nan 4.420 nan 0.000 0.216 119 P C 1.614 178.841 177.300 -0.122 0.000 1.153 119 P CA 1.651 64.688 63.100 -0.105 0.000 0.858 119 P CB -0.316 31.351 31.700 -0.056 0.000 0.789 120 A N -0.860 121.904 122.820 -0.093 0.000 1.930 120 A HA -0.110 4.214 4.320 0.007 0.000 0.217 120 A C 2.290 179.827 177.584 -0.079 0.000 1.175 120 A CA 1.514 53.507 52.037 -0.073 0.000 0.627 120 A CB -1.560 17.412 19.000 -0.047 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.594 119.252 119.914 -0.113 0.000 2.453 121 V HA -0.251 3.873 4.120 0.007 0.000 0.247 121 V C 2.357 178.373 176.094 -0.129 0.000 1.048 121 V CA 2.094 64.332 62.300 -0.104 0.000 1.049 121 V CB -1.038 30.728 31.823 -0.095 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.406 119.193 119.070 -0.470 0.000 2.319 122 H HA -0.184 4.376 4.556 0.007 0.000 0.299 122 H C 2.271 177.521 175.328 -0.129 0.000 1.092 122 H CA 1.486 57.223 56.048 -0.518 0.000 1.302 122 H CB 0.096 29.432 29.762 -0.710 0.000 1.373 122 H HN 0.408 nan 8.280 nan 0.000 0.497 123 A N 0.159 122.964 122.820 -0.024 0.000 1.902 123 A HA -0.177 4.147 4.320 0.007 0.000 0.217 123 A C 2.591 180.198 177.584 0.040 0.000 1.181 123 A CA 1.833 53.848 52.037 -0.037 0.000 0.623 123 A CB -0.790 18.160 19.000 -0.083 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.156 115.567 115.700 0.038 0.000 2.356 124 S HA -0.081 4.393 4.470 0.007 0.000 0.223 124 S C 1.854 176.535 174.600 0.135 0.000 1.032 124 S CA 1.406 59.643 58.200 0.062 0.000 1.005 124 S CB -0.483 62.731 63.200 0.025 0.000 0.867 124 S HN 0.489 nan 8.310 nan 0.000 0.449 125 L N 1.140 122.461 121.223 0.162 0.000 2.079 125 L HA -0.192 4.152 4.340 0.007 0.000 0.210 125 L C 2.388 179.437 176.870 0.297 0.000 1.081 125 L CA 1.498 56.496 54.840 0.263 0.000 0.752 125 L CB -0.537 41.695 42.059 0.288 0.000 0.896 125 L HN 0.293 nan 8.230 nan 0.000 0.433 126 D N 0.050 120.599 120.400 0.247 0.000 2.097 126 D HA -0.198 4.446 4.640 0.007 0.000 0.195 126 D C 2.173 178.556 176.300 0.138 0.000 0.989 126 D CA 1.386 55.509 54.000 0.205 0.000 0.827 126 D CB 0.151 41.079 40.800 0.213 0.000 0.966 126 D HN 0.088 nan 8.370 nan 0.000 0.456 127 K N -0.819 119.656 120.400 0.126 0.000 2.063 127 K HA -0.150 4.174 4.320 0.007 0.000 0.208 127 K C 2.086 178.747 176.600 0.101 0.000 1.048 127 K CA 1.028 57.368 56.287 0.089 0.000 0.928 127 K CB -0.366 32.183 32.500 0.081 0.000 0.713 127 K HN 0.206 nan 8.250 nan 0.000 0.442 128 F N 1.819 121.773 119.950 0.007 0.000 2.102 128 F HA -0.168 4.362 4.527 0.006 0.000 0.298 128 F C 1.760 177.546 175.800 -0.025 0.000 1.105 128 F CA 1.363 59.355 58.000 -0.014 0.000 1.239 128 F CB -0.304 38.689 39.000 -0.012 0.000 0.991 128 F HN -0.111 nan 8.300 nan 0.000 0.474 129 L N -0.139 121.021 121.223 -0.104 0.000 2.093 129 L HA -0.162 4.182 4.340 0.007 0.000 0.208 129 L C 2.791 179.550 176.870 -0.184 0.000 1.085 129 L CA 1.053 55.768 54.840 -0.208 0.000 0.755 129 L CB -1.135 40.930 42.059 0.009 0.000 0.904 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.574 122.190 122.820 -0.093 0.000 1.877 130 A HA -0.206 4.118 4.320 0.007 0.000 0.216 130 A C 2.507 179.998 177.584 -0.155 0.000 1.186 130 A CA 2.140 54.121 52.037 -0.093 0.000 0.620 130 A CB -0.649 18.325 19.000 -0.042 0.000 0.822 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 S N -0.453 115.146 115.700 -0.168 0.000 2.370 131 S HA -0.141 4.334 4.470 0.007 0.000 0.226 131 S C 1.878 176.324 174.600 -0.258 0.000 1.033 131 S CA 1.454 59.547 58.200 -0.178 0.000 1.011 131 S CB -0.496 62.627 63.200 -0.127 0.000 0.852 131 S HN 0.341 nan 8.310 nan 0.000 0.457 132 V N 1.465 121.147 119.914 -0.387 0.000 2.407 132 V HA -0.154 3.970 4.120 0.007 0.000 0.248 132 V C 2.416 178.316 176.094 -0.324 0.000 1.055 132 V CA 1.801 63.861 62.300 -0.401 0.000 1.049 132 V CB -0.802 30.672 31.823 -0.582 0.000 0.662 132 V HN 0.420 nan 8.190 nan 0.000 0.455 133 S N -0.521 115.000 115.700 -0.297 0.000 2.368 133 S HA -0.185 4.289 4.470 0.007 0.000 0.224 133 S C 2.107 176.419 174.600 -0.480 0.000 1.029 133 S CA 1.888 59.866 58.200 -0.369 0.000 0.988 133 S CB -0.349 62.727 63.200 -0.206 0.000 0.838 133 S HN 0.680 nan 8.310 nan 0.000 0.462 134 T N 2.084 116.442 114.554 -0.326 0.000 2.708 134 T HA -0.069 4.285 4.350 0.007 0.000 0.266 134 T C 1.940 176.470 174.700 -0.283 0.000 1.037 134 T CA 1.279 63.210 62.100 -0.283 0.000 1.146 134 T CB -0.454 68.302 68.868 -0.186 0.000 0.865 134 T HN 0.168 nan 8.240 nan 0.000 0.435 135 V N 1.665 121.427 119.914 -0.254 0.000 2.287 135 V HA -0.119 4.005 4.120 0.007 0.000 0.248 135 V C 2.476 178.424 176.094 -0.242 0.000 1.053 135 V CA 1.489 63.666 62.300 -0.206 0.000 1.027 135 V CB -0.649 31.074 31.823 -0.166 0.000 0.646 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.576 121.586 121.223 -0.355 0.000 2.362 136 L HA -0.094 4.251 4.340 0.007 0.000 0.219 136 L C 2.145 178.751 176.870 -0.439 0.000 1.134 136 L CA 1.896 56.494 54.840 -0.403 0.000 0.807 136 L CB -0.750 40.980 42.059 -0.548 0.000 0.927 136 L HN 0.629 nan 8.230 nan 0.000 0.447 137 T N -5.760 108.444 114.554 -0.583 0.000 3.084 137 T HA 0.048 4.402 4.350 0.007 0.000 0.270 137 T C 1.664 176.176 174.700 -0.313 0.000 1.008 137 T CA 0.356 62.039 62.100 -0.694 0.000 0.900 137 T CB 0.245 68.464 68.868 -1.083 0.000 1.084 137 T HN 0.265 nan 8.240 nan 0.000 0.538 138 S N 2.034 117.625 115.700 -0.181 0.000 2.423 138 S HA 0.018 4.492 4.470 0.007 0.000 0.231 138 S C 1.524 176.124 174.600 -0.001 0.000 1.014 138 S CA 0.362 58.508 58.200 -0.091 0.000 0.965 138 S CB -0.467 62.679 63.200 -0.091 0.000 0.785 138 S HN 0.550 nan 8.310 nan 0.000 0.495 139 K N -0.218 120.212 120.400 0.050 0.000 2.493 139 K HA 0.302 4.626 4.320 0.007 0.000 0.207 139 K C 0.397 177.059 176.600 0.104 0.000 1.033 139 K CA -0.236 56.086 56.287 0.059 0.000 1.161 139 K CB -0.060 32.429 32.500 -0.019 0.000 0.873 139 K HN 0.431 nan 8.250 nan 0.000 0.491 140 Y N 1.696 121.954 120.300 -0.071 0.000 2.293 140 Y HA -0.203 4.351 4.550 0.006 0.000 0.291 140 Y C 1.049 176.961 175.900 0.019 0.000 1.137 140 Y CA 0.711 58.789 58.100 -0.037 0.000 1.202 140 Y CB 0.372 38.806 38.460 -0.043 0.000 0.990 140 Y HN 0.142 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.593 120.500 0.154 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 0.099 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535