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 1j7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.736 124.974 121.223 0.024 0.000 2.319 2 L HA 0.449 4.794 4.340 0.010 0.000 0.280 2 L C 0.615 177.497 176.870 0.020 0.000 1.099 2 L CA -0.271 54.590 54.840 0.034 0.000 0.828 2 L CB 1.451 43.546 42.059 0.060 0.000 1.150 2 L HN 0.826 nan 8.230 nan 0.000 0.442 3 S N 3.134 118.843 115.700 0.015 0.000 2.655 3 S HA 0.385 4.861 4.470 0.010 0.000 0.265 3 S C -1.912 172.691 174.600 0.005 0.000 1.240 3 S CA -1.162 57.042 58.200 0.007 0.000 0.986 3 S CB 1.190 64.392 63.200 0.004 0.000 0.985 3 S HN 0.378 nan 8.310 nan 0.000 0.562 4 P HA 0.002 nan 4.420 nan 0.000 0.215 4 P C 1.579 178.877 177.300 -0.005 0.000 1.157 4 P CA 1.928 65.026 63.100 -0.003 0.000 0.863 4 P CB -0.291 31.407 31.700 -0.003 0.000 0.787 5 A N -0.197 122.620 122.820 -0.004 0.000 1.902 5 A HA -0.216 4.110 4.320 0.010 0.000 0.217 5 A C 2.033 179.614 177.584 -0.005 0.000 1.181 5 A CA 1.972 54.006 52.037 -0.005 0.000 0.623 5 A CB -1.461 17.536 19.000 -0.005 0.000 0.818 5 A HN 0.081 nan 8.150 nan 0.000 0.443 6 D N 0.030 120.430 120.400 0.001 0.000 2.104 6 D HA -0.147 4.499 4.640 0.010 0.000 0.194 6 D C 1.942 178.236 176.300 -0.011 0.000 0.994 6 D CA 1.505 55.509 54.000 0.006 0.000 0.830 6 D CB -0.256 40.558 40.800 0.024 0.000 0.959 6 D HN 0.521 nan 8.370 nan 0.000 0.452 7 K N 0.065 120.457 120.400 -0.014 0.000 2.057 7 K HA -0.075 4.251 4.320 0.010 0.000 0.207 7 K C 2.188 178.760 176.600 -0.047 0.000 1.049 7 K CA 1.264 57.527 56.287 -0.039 0.000 0.931 7 K CB -0.281 32.204 32.500 -0.025 0.000 0.714 7 K HN 0.094 nan 8.250 nan 0.000 0.440 8 T N 1.663 116.201 114.554 -0.026 0.000 2.708 8 T HA -0.116 4.239 4.350 0.010 0.000 0.266 8 T C 1.612 176.303 174.700 -0.016 0.000 1.037 8 T CA 1.406 63.495 62.100 -0.019 0.000 1.146 8 T CB -0.301 68.562 68.868 -0.009 0.000 0.865 8 T HN 0.189 nan 8.240 nan 0.000 0.435 9 N N 0.963 119.655 118.700 -0.013 0.000 2.069 9 N HA -0.073 4.672 4.740 0.010 0.000 0.191 9 N C 2.003 177.510 175.510 -0.004 0.000 1.031 9 N CA 0.819 53.867 53.050 -0.002 0.000 0.852 9 N CB -0.846 37.641 38.487 -0.001 0.000 1.018 9 N HN 0.216 nan 8.380 nan 0.000 0.423 10 V N 1.603 121.483 119.914 -0.056 0.000 2.295 10 V HA -0.206 3.919 4.120 0.010 0.000 0.246 10 V C 2.140 178.185 176.094 -0.083 0.000 1.049 10 V CA 1.564 63.782 62.300 -0.137 0.000 1.024 10 V CB -0.386 31.201 31.823 -0.393 0.000 0.648 10 V HN 0.319 nan 8.190 nan 0.000 0.447 11 K N 0.366 120.717 120.400 -0.082 0.000 2.097 11 K HA -0.123 4.203 4.320 0.010 0.000 0.206 11 K C 2.278 178.910 176.600 0.053 0.000 1.049 11 K CA 1.480 57.761 56.287 -0.010 0.000 0.933 11 K CB -0.431 32.052 32.500 -0.028 0.000 0.717 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 A N 1.507 124.351 122.820 0.039 0.000 1.898 12 A HA -0.082 4.244 4.320 0.010 0.000 0.216 12 A C 2.373 180.007 177.584 0.084 0.000 1.181 12 A CA 1.747 53.815 52.037 0.051 0.000 0.620 12 A CB -0.633 18.388 19.000 0.036 0.000 0.819 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 A N -1.622 121.266 122.820 0.113 0.000 1.873 13 A HA -0.159 4.167 4.320 0.010 0.000 0.215 13 A C 2.149 179.851 177.584 0.196 0.000 1.186 13 A CA 1.233 53.365 52.037 0.159 0.000 0.616 13 A CB -0.871 18.247 19.000 0.198 0.000 0.823 13 A HN 0.809 nan 8.150 nan 0.000 0.442 14 W N 0.716 122.019 121.300 0.005 0.000 2.425 14 W HA -0.096 4.569 4.660 0.007 0.000 0.277 14 W C 2.076 178.600 176.519 0.008 0.000 1.231 14 W CA 1.115 58.464 57.345 0.007 0.000 1.248 14 W CB -0.188 29.240 29.460 -0.053 0.000 1.117 14 W HN 0.425 nan 8.180 nan 0.000 0.568 15 G N 0.577 109.451 108.800 0.125 0.000 2.422 15 G HA2 -0.274 3.692 3.960 0.010 0.000 0.218 15 G HA3 -0.274 3.692 3.960 0.010 0.000 0.218 15 G C 1.644 176.529 174.900 -0.026 0.000 1.146 15 G CA 0.677 45.797 45.100 0.033 0.000 0.769 15 G HN 0.028 nan 8.290 nan 0.000 0.547 16 K N 0.273 120.672 120.400 -0.002 0.000 2.103 16 K HA 0.039 4.364 4.320 0.010 0.000 0.204 16 K C 2.677 179.256 176.600 -0.036 0.000 1.052 16 K CA 0.565 56.852 56.287 0.001 0.000 0.945 16 K CB -0.496 32.028 32.500 0.041 0.000 0.722 16 K HN 0.233 nan 8.250 nan 0.000 0.443 17 V N 0.389 120.225 119.914 -0.129 0.000 2.231 17 V HA -0.264 3.862 4.120 0.010 0.000 0.248 17 V C 1.837 177.743 176.094 -0.314 0.000 1.054 17 V CA 2.067 64.208 62.300 -0.264 0.000 1.015 17 V CB -1.099 30.309 31.823 -0.691 0.000 0.638 17 V HN 0.706 nan 8.190 nan 0.000 0.444 18 G N -0.272 108.308 108.800 -0.367 0.000 2.591 18 G HA2 -0.328 3.637 3.960 0.010 0.000 0.298 18 G HA3 -0.328 3.637 3.960 0.010 0.000 0.298 18 G C 1.008 175.710 174.900 -0.330 0.000 1.195 18 G CA 0.605 45.549 45.100 -0.261 0.000 0.989 18 G HN 1.339 nan 8.290 nan 0.000 0.551 19 A N -0.664 121.947 122.820 -0.349 0.000 2.239 19 A HA 0.231 4.557 4.320 0.010 0.000 0.209 19 A C 1.664 178.860 177.584 -0.648 0.000 1.171 19 A CA 1.762 53.537 52.037 -0.437 0.000 0.768 19 A CB -0.485 18.266 19.000 -0.415 0.000 0.790 19 A HN 0.709 nan 8.150 nan 0.000 0.478 20 H N -0.803 117.972 119.070 -0.491 0.000 2.548 20 H HA 0.224 4.786 4.556 0.010 0.000 0.265 20 H C 2.330 177.130 175.328 -0.880 0.000 0.969 20 H CA 0.583 56.173 56.048 -0.762 0.000 1.155 20 H CB -0.186 28.873 29.762 -1.172 0.000 1.394 20 H HN 0.546 nan 8.280 nan 0.000 0.570 21 A N 1.473 123.941 122.820 -0.586 0.000 1.893 21 A HA -0.297 4.029 4.320 0.010 0.000 0.222 21 A C 2.791 180.250 177.584 -0.207 0.000 1.309 21 A CA 2.362 54.152 52.037 -0.413 0.000 0.681 21 A CB -1.433 17.439 19.000 -0.214 0.000 0.842 21 A HN 0.489 nan 8.150 nan 0.000 0.468 22 G N -1.319 107.388 108.800 -0.156 0.000 2.491 22 G HA2 -0.302 3.664 3.960 0.010 0.000 0.218 22 G HA3 -0.302 3.664 3.960 0.010 0.000 0.218 22 G C 1.491 176.363 174.900 -0.046 0.000 1.180 22 G CA 1.202 46.262 45.100 -0.066 0.000 0.774 22 G HN 0.703 nan 8.290 nan 0.000 0.562 23 E N -0.698 119.447 120.200 -0.091 0.000 2.097 23 E HA -0.187 4.168 4.350 0.010 0.000 0.196 23 E C 2.227 178.895 176.600 0.112 0.000 1.000 23 E CA 1.073 57.466 56.400 -0.012 0.000 0.804 23 E CB -0.148 29.528 29.700 -0.040 0.000 0.740 23 E HN 0.538 nan 8.360 nan 0.000 0.454 24 Y N -0.430 119.799 120.300 -0.118 0.000 2.314 24 Y HA 0.043 4.601 4.550 0.012 0.000 0.293 24 Y C 2.444 178.324 175.900 -0.033 0.000 1.129 24 Y CA 0.872 58.895 58.100 -0.127 0.000 1.201 24 Y CB -1.182 37.167 38.460 -0.185 0.000 0.999 24 Y HN 0.109 nan 8.280 nan 0.000 0.541 25 G N -0.060 108.829 108.800 0.148 0.000 2.418 25 G HA2 -0.220 3.746 3.960 0.010 0.000 0.217 25 G HA3 -0.220 3.746 3.960 0.010 0.000 0.217 25 G C 1.977 176.916 174.900 0.066 0.000 1.158 25 G CA 1.298 46.461 45.100 0.106 0.000 0.771 25 G HN 0.437 nan 8.290 nan 0.000 0.545 26 A N 0.714 123.573 122.820 0.066 0.000 1.877 26 A HA -0.051 4.275 4.320 0.010 0.000 0.216 26 A C 2.168 179.784 177.584 0.053 0.000 1.186 26 A CA 2.040 54.115 52.037 0.062 0.000 0.620 26 A CB -0.573 18.460 19.000 0.056 0.000 0.822 26 A HN 0.473 nan 8.150 nan 0.000 0.443 27 E N -0.117 120.126 120.200 0.072 0.000 2.118 27 E HA -0.166 4.190 4.350 0.010 0.000 0.195 27 E C 2.088 178.696 176.600 0.014 0.000 0.992 27 E CA 1.088 57.527 56.400 0.066 0.000 0.804 27 E CB -0.253 29.508 29.700 0.101 0.000 0.741 27 E HN 0.545 nan 8.360 nan 0.000 0.458 28 A N 0.982 123.806 122.820 0.006 0.000 1.902 28 A HA -0.149 4.177 4.320 0.010 0.000 0.217 28 A C 2.195 179.706 177.584 -0.121 0.000 1.181 28 A CA 1.115 53.130 52.037 -0.035 0.000 0.623 28 A CB -0.620 18.381 19.000 0.002 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -0.846 120.281 121.223 -0.160 0.000 2.017 29 L HA -0.229 4.117 4.340 0.010 0.000 0.208 29 L C 2.703 179.256 176.870 -0.529 0.000 1.073 29 L CA 1.985 56.571 54.840 -0.424 0.000 0.745 29 L CB -0.519 41.394 42.059 -0.243 0.000 0.894 29 L HN 0.638 nan 8.230 nan 0.000 0.432 30 E N 0.404 120.521 120.200 -0.139 0.000 2.051 30 E HA -0.256 4.100 4.350 0.010 0.000 0.192 30 E C 2.344 178.937 176.600 -0.011 0.000 0.991 30 E CA 1.223 57.643 56.400 0.033 0.000 0.799 30 E CB 0.039 29.810 29.700 0.119 0.000 0.748 30 E HN 0.303 nan 8.360 nan 0.000 0.449 31 R N -0.056 120.415 120.500 -0.047 0.000 2.103 31 R HA -0.176 4.170 4.340 0.010 0.000 0.242 31 R C 2.564 178.834 176.300 -0.050 0.000 1.142 31 R CA 1.964 58.036 56.100 -0.048 0.000 0.960 31 R CB -0.353 29.915 30.300 -0.053 0.000 0.858 31 R HN 0.374 nan 8.270 nan 0.000 0.439 32 M N -0.190 119.348 119.600 -0.104 0.000 2.067 32 M HA -0.178 4.308 4.480 0.010 0.000 0.260 32 M C 1.543 177.865 176.300 0.036 0.000 1.069 32 M CA 1.799 57.088 55.300 -0.018 0.000 1.117 32 M CB -0.081 32.391 32.600 -0.214 0.000 1.334 32 M HN 0.032 nan 8.290 nan 0.000 0.407 33 F N 0.692 120.681 119.950 0.064 0.000 2.161 33 F HA -0.208 4.325 4.527 0.011 0.000 0.300 33 F C 2.164 177.977 175.800 0.023 0.000 1.089 33 F CA 1.255 59.282 58.000 0.044 0.000 1.282 33 F CB -1.128 37.870 39.000 -0.003 0.000 1.010 33 F HN 0.182 nan 8.300 nan 0.000 0.485 34 L N -1.705 119.615 121.223 0.161 0.000 2.209 34 L HA -0.092 4.253 4.340 0.010 0.000 0.207 34 L C 2.303 179.131 176.870 -0.069 0.000 1.094 34 L CA 0.855 55.725 54.840 0.050 0.000 0.790 34 L CB -0.571 41.503 42.059 0.024 0.000 0.932 34 L HN 0.024 nan 8.230 nan 0.000 0.447 35 S N -0.596 114.987 115.700 -0.194 0.000 2.406 35 S HA 0.076 4.551 4.470 0.010 0.000 0.224 35 S C 0.351 174.492 174.600 -0.766 0.000 1.030 35 S CA 0.642 58.507 58.200 -0.559 0.000 0.958 35 S CB 0.097 62.793 63.200 -0.839 0.000 0.811 35 S HN 0.179 nan 8.310 nan 0.000 0.489 36 F N 1.115 121.120 119.950 0.091 0.000 2.449 36 F HA 0.420 4.950 4.527 0.005 0.000 0.344 36 F C -2.309 173.574 175.800 0.138 0.000 1.180 36 F CA -2.602 55.457 58.000 0.099 0.000 1.209 36 F CB 0.780 39.836 39.000 0.092 0.000 1.440 36 F HN -0.034 nan 8.300 nan 0.000 0.526 37 P HA -0.176 nan 4.420 nan 0.000 0.220 37 P C 1.785 179.199 177.300 0.190 0.000 1.144 37 P CA 1.624 64.831 63.100 0.179 0.000 0.800 37 P CB -0.120 31.642 31.700 0.102 0.000 0.772 38 T N -3.752 110.924 114.554 0.204 0.000 2.881 38 T HA -0.160 4.196 4.350 0.010 0.000 0.270 38 T C 1.710 176.552 174.700 0.238 0.000 1.068 38 T CA 1.887 64.092 62.100 0.175 0.000 1.131 38 T CB -1.786 67.178 68.868 0.159 0.000 0.871 38 T HN 0.243 nan 8.240 nan 0.000 0.479 39 T N 0.056 114.815 114.554 0.342 0.000 3.007 39 T HA 0.046 4.402 4.350 0.010 0.000 0.270 39 T C 1.765 176.801 174.700 0.560 0.000 1.107 39 T CA 0.617 63.008 62.100 0.485 0.000 1.118 39 T CB -0.505 68.642 68.868 0.465 0.000 0.889 39 T HN 0.457 nan 8.240 nan 0.000 0.506 40 K N 1.336 121.950 120.400 0.358 0.000 2.360 40 K HA -0.063 4.263 4.320 0.010 0.000 0.201 40 K C 2.549 179.224 176.600 0.126 0.000 1.046 40 K CA 1.536 57.912 56.287 0.150 0.000 0.945 40 K CB -0.438 32.063 32.500 0.001 0.000 0.750 40 K HN 0.704 nan 8.250 nan 0.000 0.464 41 T N -1.861 112.728 114.554 0.057 0.000 2.962 41 T HA -0.143 4.213 4.350 0.010 0.000 0.270 41 T C 1.509 176.027 174.700 -0.304 0.000 1.088 41 T CA 0.807 62.817 62.100 -0.150 0.000 1.127 41 T CB -0.323 68.383 68.868 -0.271 0.000 0.883 41 T HN 0.184 nan 8.240 nan 0.000 0.493 42 Y N 0.114 120.417 120.300 0.004 0.000 2.546 42 Y HA 0.387 4.942 4.550 0.009 0.000 0.287 42 Y C 0.574 176.126 175.900 -0.580 0.000 1.158 42 Y CA -0.576 57.354 58.100 -0.284 0.000 1.307 42 Y CB -0.173 38.035 38.460 -0.420 0.000 1.036 42 Y HN 0.264 nan 8.280 nan 0.000 0.532 43 F N 0.130 120.064 119.950 -0.028 0.000 2.818 43 F HA 0.318 4.850 4.527 0.009 0.000 0.369 43 F C -1.703 174.011 175.800 -0.143 0.000 1.327 43 F CA -1.757 56.078 58.000 -0.276 0.000 1.211 43 F CB 0.600 39.273 39.000 -0.544 0.000 1.036 43 F HN -0.104 nan 8.300 nan 0.000 0.510 44 P HA -0.160 nan 4.420 nan 0.000 0.229 44 P C 1.005 178.424 177.300 0.199 0.000 1.160 44 P CA 1.424 64.607 63.100 0.139 0.000 0.777 44 P CB -0.132 31.622 31.700 0.089 0.000 0.814 45 H N -2.919 116.220 119.070 0.116 0.000 2.539 45 H HA 0.246 4.807 4.556 0.010 0.000 0.269 45 H C -0.227 175.292 175.328 0.317 0.000 0.980 45 H CA -0.609 55.542 56.048 0.173 0.000 1.152 45 H CB -0.724 29.131 29.762 0.155 0.000 1.407 45 H HN 0.015 nan 8.280 nan 0.000 0.564 46 F N 1.846 121.644 119.950 -0.253 0.000 2.480 46 F HA 0.250 4.783 4.527 0.010 0.000 0.329 46 F C 0.290 176.010 175.800 -0.133 0.000 1.091 46 F CA -1.753 56.120 58.000 -0.211 0.000 0.972 46 F CB 1.633 40.479 39.000 -0.257 0.000 1.150 46 F HN -0.052 nan 8.300 nan 0.000 0.467 47 D N 3.404 123.789 120.400 -0.027 0.000 2.339 47 D HA 0.177 4.823 4.640 0.010 0.000 0.256 47 D C 0.295 176.581 176.300 -0.022 0.000 1.214 47 D CA 0.303 54.282 54.000 -0.035 0.000 0.877 47 D CB 0.690 41.450 40.800 -0.066 0.000 1.111 47 D HN 0.523 nan 8.370 nan 0.000 0.478 48 L N 2.647 123.847 121.223 -0.039 0.000 2.769 48 L HA 0.101 4.447 4.340 0.010 0.000 0.240 48 L C 1.009 177.881 176.870 0.003 0.000 1.163 48 L CA -0.326 54.470 54.840 -0.072 0.000 0.962 48 L CB -0.084 41.813 42.059 -0.271 0.000 1.258 48 L HN 0.261 nan 8.230 nan 0.000 0.513 49 S N -1.787 113.919 115.700 0.010 0.000 2.589 49 S HA 0.032 4.508 4.470 0.010 0.000 0.265 49 S C 0.051 174.691 174.600 0.066 0.000 1.342 49 S CA -0.481 57.746 58.200 0.045 0.000 1.005 49 S CB 0.490 63.712 63.200 0.036 0.000 0.909 49 S HN 0.299 nan 8.310 nan 0.000 0.555 50 H N 0.160 119.248 119.070 0.030 0.000 2.928 50 H HA 0.403 4.965 4.556 0.009 0.000 0.338 50 H C 1.558 176.902 175.328 0.028 0.000 1.047 50 H CA 1.534 57.603 56.048 0.036 0.000 1.435 50 H CB -0.145 29.633 29.762 0.027 0.000 1.428 50 H HN 1.079 nan 8.280 nan 0.000 0.590 51 G N 2.808 111.183 108.800 -0.709 0.000 2.225 51 G HA2 -0.334 3.632 3.960 0.010 0.000 0.254 51 G HA3 -0.334 3.632 3.960 0.010 0.000 0.254 51 G C 0.555 175.351 174.900 -0.174 0.000 0.988 51 G CA 0.418 45.279 45.100 -0.397 0.000 0.625 51 G HN 0.932 nan 8.290 nan 0.000 0.527 52 S N 0.866 116.497 115.700 -0.115 0.000 2.575 52 S HA 0.473 4.948 4.470 0.010 0.000 0.295 52 S C 1.868 176.422 174.600 -0.077 0.000 1.267 52 S CA 0.767 58.919 58.200 -0.080 0.000 1.074 52 S CB 0.892 64.057 63.200 -0.058 0.000 0.829 52 S HN 1.693 nan 8.310 nan 0.000 0.497 53 A N 4.798 127.567 122.820 -0.085 0.000 1.969 53 A HA -0.096 4.229 4.320 0.010 0.000 0.218 53 A C 2.106 179.632 177.584 -0.096 0.000 1.169 53 A CA 1.508 53.500 52.037 -0.074 0.000 0.635 53 A CB -0.541 18.419 19.000 -0.066 0.000 0.810 53 A HN 0.958 nan 8.150 nan 0.000 0.445 54 Q N -0.484 119.195 119.800 -0.201 0.000 2.084 54 Q HA -0.107 4.238 4.340 0.010 0.000 0.202 54 Q C 2.098 178.020 176.000 -0.129 0.000 0.978 54 Q CA 1.597 57.167 55.803 -0.388 0.000 0.844 54 Q CB -0.403 27.739 28.738 -0.993 0.000 0.898 54 Q HN 0.477 nan 8.270 nan 0.000 0.426 55 V N 1.406 121.330 119.914 0.016 0.000 2.295 55 V HA -0.293 3.833 4.120 0.010 0.000 0.246 55 V C 2.095 178.293 176.094 0.174 0.000 1.049 55 V CA 1.883 64.322 62.300 0.232 0.000 1.024 55 V CB -0.502 31.435 31.823 0.191 0.000 0.648 55 V HN 0.300 nan 8.190 nan 0.000 0.447 56 K N 0.208 120.650 120.400 0.070 0.000 2.015 56 K HA -0.203 4.123 4.320 0.010 0.000 0.216 56 K C 2.239 178.886 176.600 0.077 0.000 1.052 56 K CA 1.852 58.169 56.287 0.050 0.000 0.937 56 K CB -0.864 31.639 32.500 0.005 0.000 0.719 56 K HN 0.559 nan 8.250 nan 0.000 0.446 57 G N -0.001 108.845 108.800 0.076 0.000 2.422 57 G HA2 -0.306 3.659 3.960 0.010 0.000 0.218 57 G HA3 -0.306 3.659 3.960 0.010 0.000 0.218 57 G C 1.313 176.321 174.900 0.180 0.000 1.146 57 G CA 1.366 46.523 45.100 0.095 0.000 0.769 57 G HN 0.380 nan 8.290 nan 0.000 0.547 58 H N 0.732 119.912 119.070 0.184 0.000 2.326 58 H HA 0.044 4.605 4.556 0.009 0.000 0.301 58 H C 2.717 178.154 175.328 0.182 0.000 1.081 58 H CA 1.812 58.014 56.048 0.257 0.000 1.334 58 H CB -0.687 29.341 29.762 0.443 0.000 1.385 58 H HN 0.208 nan 8.280 nan 0.000 0.504 59 G N 1.013 109.871 108.800 0.097 0.000 2.759 59 G HA2 -0.458 3.508 3.960 0.010 0.000 0.224 59 G HA3 -0.458 3.508 3.960 0.010 0.000 0.224 59 G C 1.779 176.681 174.900 0.004 0.000 1.173 59 G CA 1.396 46.514 45.100 0.031 0.000 0.770 59 G HN 0.446 nan 8.290 nan 0.000 0.626 60 K N 0.191 120.605 120.400 0.024 0.000 2.057 60 K HA -0.027 4.298 4.320 0.010 0.000 0.206 60 K C 2.679 179.297 176.600 0.030 0.000 1.050 60 K CA 1.165 57.468 56.287 0.025 0.000 0.935 60 K CB -0.173 32.343 32.500 0.025 0.000 0.715 60 K HN 0.249 nan 8.250 nan 0.000 0.439 61 K N 0.294 120.705 120.400 0.017 0.000 2.103 61 K HA -0.119 4.207 4.320 0.010 0.000 0.207 61 K C 2.017 178.613 176.600 -0.007 0.000 1.048 61 K CA 1.204 57.505 56.287 0.024 0.000 0.930 61 K CB -0.052 32.483 32.500 0.058 0.000 0.716 61 K HN -0.010 nan 8.250 nan 0.000 0.444 62 V N 1.299 121.150 119.914 -0.104 0.000 2.307 62 V HA -0.252 3.874 4.120 0.010 0.000 0.245 62 V C 2.372 178.508 176.094 0.071 0.000 1.045 62 V CA 1.963 64.233 62.300 -0.050 0.000 1.024 62 V CB -0.627 31.125 31.823 -0.119 0.000 0.651 62 V HN 0.351 nan 8.190 nan 0.000 0.449 63 A N 0.008 122.893 122.820 0.109 0.000 1.892 63 A HA -0.305 4.021 4.320 0.010 0.000 0.218 63 A C 1.992 179.732 177.584 0.260 0.000 1.188 63 A CA 2.330 54.510 52.037 0.237 0.000 0.631 63 A CB -0.762 18.330 19.000 0.154 0.000 0.822 63 A HN 0.541 nan 8.150 nan 0.000 0.447 64 D N -0.223 120.270 120.400 0.155 0.000 2.144 64 D HA -0.033 4.613 4.640 0.010 0.000 0.199 64 D C 2.203 178.586 176.300 0.138 0.000 0.984 64 D CA 1.524 55.611 54.000 0.146 0.000 0.834 64 D CB -0.412 40.445 40.800 0.095 0.000 0.955 64 D HN 0.437 nan 8.370 nan 0.000 0.465 65 A N 0.540 123.424 122.820 0.106 0.000 1.930 65 A HA -0.113 4.213 4.320 0.010 0.000 0.217 65 A C 2.027 179.646 177.584 0.059 0.000 1.175 65 A CA 0.719 52.802 52.037 0.077 0.000 0.627 65 A CB -0.408 18.632 19.000 0.066 0.000 0.815 65 A HN 0.122 nan 8.150 nan 0.000 0.443 66 L N -0.051 121.203 121.223 0.052 0.000 2.017 66 L HA -0.138 4.208 4.340 0.010 0.000 0.208 66 L C 2.694 179.469 176.870 -0.159 0.000 1.073 66 L CA 2.439 57.234 54.840 -0.074 0.000 0.745 66 L CB -1.995 39.957 42.059 -0.178 0.000 0.894 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 T N -0.221 114.380 114.554 0.079 0.000 2.665 67 T HA -0.235 4.120 4.350 0.010 0.000 0.268 67 T C 1.762 176.525 174.700 0.105 0.000 1.035 67 T CA 1.820 64.042 62.100 0.203 0.000 1.151 67 T CB -0.293 68.824 68.868 0.415 0.000 0.862 67 T HN 0.276 nan 8.240 nan 0.000 0.438 68 N N 1.260 120.037 118.700 0.128 0.000 2.166 68 N HA -0.012 4.734 4.740 0.010 0.000 0.186 68 N C 1.885 177.516 175.510 0.202 0.000 1.019 68 N CA 1.427 54.582 53.050 0.175 0.000 0.856 68 N CB -0.477 38.075 38.487 0.107 0.000 0.993 68 N HN 0.373 nan 8.380 nan 0.000 0.426 69 A N -0.106 122.783 122.820 0.115 0.000 1.933 69 A HA -0.048 4.278 4.320 0.010 0.000 0.218 69 A C 2.431 180.116 177.584 0.168 0.000 1.175 69 A CA 1.467 53.596 52.037 0.153 0.000 0.628 69 A CB -0.828 18.247 19.000 0.125 0.000 0.814 69 A HN 0.174 nan 8.150 nan 0.000 0.444 70 V N -0.204 119.714 119.914 0.006 0.000 2.295 70 V HA -0.234 3.892 4.120 0.010 0.000 0.246 70 V C 3.031 179.080 176.094 -0.076 0.000 1.049 70 V CA 1.902 64.077 62.300 -0.208 0.000 1.024 70 V CB -1.084 30.446 31.823 -0.487 0.000 0.648 70 V HN 0.604 nan 8.190 nan 0.000 0.447 71 A N -1.542 121.273 122.820 -0.009 0.000 2.070 71 A HA -0.184 4.142 4.320 0.010 0.000 0.220 71 A C 1.635 179.056 177.584 -0.272 0.000 1.159 71 A CA 1.295 53.277 52.037 -0.092 0.000 0.656 71 A CB -0.505 18.463 19.000 -0.053 0.000 0.800 71 A HN 0.725 nan 8.150 nan 0.000 0.453 72 H N -1.220 117.857 119.070 0.012 0.000 2.481 72 H HA 0.213 4.775 4.556 0.009 0.000 0.273 72 H C 1.254 176.598 175.328 0.026 0.000 1.145 72 H CA 0.102 56.160 56.048 0.018 0.000 0.964 72 H CB 0.411 30.186 29.762 0.021 0.000 1.722 72 H HN 0.238 nan 8.280 nan 0.000 0.573 73 V N 0.631 120.586 119.914 0.069 0.000 2.568 73 V HA -0.193 3.933 4.120 0.010 0.000 0.253 73 V C 1.294 177.431 176.094 0.072 0.000 1.072 73 V CA 1.928 64.278 62.300 0.083 0.000 1.084 73 V CB 0.065 31.904 31.823 0.025 0.000 0.676 73 V HN 0.456 nan 8.190 nan 0.000 0.469 74 D N -0.569 119.860 120.400 0.049 0.000 2.340 74 D HA 0.023 4.669 4.640 0.010 0.000 0.220 74 D C 0.467 176.798 176.300 0.052 0.000 1.039 74 D CA 0.707 54.731 54.000 0.040 0.000 0.866 74 D CB 0.365 41.178 40.800 0.022 0.000 0.913 74 D HN 0.593 nan 8.370 nan 0.000 0.523 75 D N -0.044 120.404 120.400 0.081 0.000 2.997 75 D HA 0.141 4.787 4.640 0.010 0.000 0.362 75 D C 1.271 177.612 176.300 0.070 0.000 1.298 75 D CA -0.107 53.939 54.000 0.076 0.000 0.756 75 D CB 0.125 40.986 40.800 0.101 0.000 1.216 75 D HN -0.214 nan 8.370 nan 0.000 0.496 76 M N 0.039 119.670 119.600 0.051 0.000 2.200 76 M HA 0.055 4.541 4.480 0.010 0.000 0.265 76 M C -0.865 175.430 176.300 -0.008 0.000 1.066 76 M CA 1.262 56.579 55.300 0.029 0.000 1.127 76 M CB -0.872 31.736 32.600 0.015 0.000 1.379 76 M HN 0.138 nan 8.290 nan 0.000 0.420 77 P HA -0.074 nan 4.420 nan 0.000 0.218 77 P C 0.351 177.640 177.300 -0.019 0.000 1.149 77 P CA 1.291 64.377 63.100 -0.023 0.000 0.817 77 P CB -0.213 31.475 31.700 -0.019 0.000 0.785 78 N N -0.368 118.323 118.700 -0.016 0.000 2.173 78 N HA -0.051 4.694 4.740 0.010 0.000 0.184 78 N C 1.816 177.293 175.510 -0.055 0.000 1.025 78 N CA 1.067 54.103 53.050 -0.023 0.000 0.852 78 N CB -0.653 37.828 38.487 -0.010 0.000 0.998 78 N HN -0.001 nan 8.380 nan 0.000 0.427 79 A N 0.699 123.467 122.820 -0.088 0.000 1.969 79 A HA 0.013 4.339 4.320 0.010 0.000 0.218 79 A C 1.733 179.264 177.584 -0.089 0.000 1.169 79 A CA 1.003 52.940 52.037 -0.166 0.000 0.635 79 A CB -0.408 18.425 19.000 -0.278 0.000 0.810 79 A HN 0.210 nan 8.150 nan 0.000 0.445 80 L N -0.704 120.489 121.223 -0.049 0.000 2.653 80 L HA 0.106 4.451 4.340 0.010 0.000 0.231 80 L C 2.247 179.112 176.870 -0.008 0.000 1.153 80 L CA 0.378 55.202 54.840 -0.026 0.000 0.933 80 L CB 0.020 42.055 42.059 -0.040 0.000 1.175 80 L HN 0.408 nan 8.230 nan 0.000 0.473 81 S N 1.038 116.732 115.700 -0.011 0.000 2.359 81 S HA -0.248 4.228 4.470 0.010 0.000 0.224 81 S C 2.244 176.860 174.600 0.027 0.000 1.035 81 S CA 1.747 59.950 58.200 0.005 0.000 1.018 81 S CB 0.074 63.275 63.200 0.001 0.000 0.876 81 S HN 0.521 nan 8.310 nan 0.000 0.448 82 A N 0.920 123.756 122.820 0.027 0.000 1.940 82 A HA -0.034 4.292 4.320 0.010 0.000 0.219 82 A C 2.112 179.741 177.584 0.075 0.000 1.176 82 A CA 1.554 53.617 52.037 0.045 0.000 0.631 82 A CB -0.770 18.252 19.000 0.036 0.000 0.814 82 A HN 0.518 nan 8.150 nan 0.000 0.446 83 L N 0.018 121.293 121.223 0.085 0.000 2.056 83 L HA -0.082 4.264 4.340 0.010 0.000 0.207 83 L C 2.766 179.759 176.870 0.206 0.000 1.078 83 L CA 2.264 57.202 54.840 0.164 0.000 0.749 83 L CB -0.800 41.333 42.059 0.123 0.000 0.901 83 L HN 0.362 nan 8.230 nan 0.000 0.433 84 S N -0.399 115.355 115.700 0.089 0.000 2.370 84 S HA -0.207 4.269 4.470 0.010 0.000 0.226 84 S C 1.585 176.207 174.600 0.038 0.000 1.033 84 S CA 1.474 59.708 58.200 0.057 0.000 1.011 84 S CB -0.431 62.773 63.200 0.006 0.000 0.852 84 S HN 0.474 nan 8.310 nan 0.000 0.457 85 D N 1.030 121.456 120.400 0.043 0.000 2.144 85 D HA -0.020 4.626 4.640 0.010 0.000 0.200 85 D C 1.858 178.168 176.300 0.018 0.000 0.978 85 D CA 0.504 54.532 54.000 0.046 0.000 0.833 85 D CB -0.384 40.490 40.800 0.124 0.000 0.961 85 D HN 0.239 nan 8.370 nan 0.000 0.470 86 L N 0.165 121.421 121.223 0.055 0.000 2.156 86 L HA -0.109 4.236 4.340 0.010 0.000 0.208 86 L C 1.767 178.577 176.870 -0.099 0.000 1.095 86 L CA 1.826 56.658 54.840 -0.014 0.000 0.770 86 L CB -0.362 41.684 42.059 -0.021 0.000 0.914 86 L HN 0.007 nan 8.230 nan 0.000 0.439 87 H N -0.934 118.116 119.070 -0.035 0.000 2.403 87 H HA 0.186 4.748 4.556 0.010 0.000 0.298 87 H C 2.173 177.300 175.328 -0.334 0.000 1.059 87 H CA 1.131 57.169 56.048 -0.017 0.000 1.363 87 H CB -0.371 29.535 29.762 0.241 0.000 1.410 87 H HN 0.439 nan 8.280 nan 0.000 0.528 88 A N 0.574 123.095 122.820 -0.498 0.000 1.873 88 A HA -0.171 4.155 4.320 0.010 0.000 0.215 88 A C 1.507 178.625 177.584 -0.778 0.000 1.186 88 A CA 1.708 53.064 52.037 -1.135 0.000 0.616 88 A CB -0.297 18.061 19.000 -1.070 0.000 0.823 88 A HN 0.448 nan 8.150 nan 0.000 0.442 89 H N -2.011 116.924 119.070 -0.224 0.000 2.595 89 H HA 0.208 4.770 4.556 0.010 0.000 0.265 89 H C 1.702 176.959 175.328 -0.119 0.000 0.953 89 H CA 0.984 56.943 56.048 -0.148 0.000 1.197 89 H CB 0.406 30.111 29.762 -0.094 0.000 1.438 89 H HN 0.352 nan 8.280 nan 0.000 0.531 90 K N 0.650 121.021 120.400 -0.048 0.000 2.401 90 K HA 0.163 4.489 4.320 0.010 0.000 0.230 90 K C 2.123 178.671 176.600 -0.087 0.000 1.183 90 K CA 0.002 56.255 56.287 -0.056 0.000 0.798 90 K CB 0.036 32.500 32.500 -0.059 0.000 1.455 90 K HN 0.076 nan 8.250 nan 0.000 0.430 91 L N 0.817 121.961 121.223 -0.131 0.000 2.017 91 L HA -0.040 4.306 4.340 0.010 0.000 0.208 91 L C 0.446 177.298 176.870 -0.030 0.000 1.073 91 L CA 1.035 55.805 54.840 -0.116 0.000 0.745 91 L CB -0.400 41.529 42.059 -0.218 0.000 0.894 91 L HN 0.299 nan 8.230 nan 0.000 0.432 92 R N -0.901 119.564 120.500 -0.057 0.000 3.261 92 R HA -0.111 4.235 4.340 0.010 0.000 0.257 92 R C -0.856 175.554 176.300 0.184 0.000 1.014 92 R CA -0.073 56.016 56.100 -0.019 0.000 0.681 92 R CB -2.157 28.139 30.300 -0.006 0.000 1.155 92 R HN 0.064 nan 8.270 nan 0.000 0.424 93 V N 1.155 121.181 119.914 0.185 0.000 2.521 93 V HA 0.003 4.129 4.120 0.010 0.000 0.286 93 V C 1.241 177.450 176.094 0.192 0.000 1.034 93 V CA -0.175 62.058 62.300 -0.112 0.000 1.045 93 V CB 1.094 32.692 31.823 -0.375 0.000 0.974 93 V HN 0.265 nan 8.190 nan 0.000 0.480 94 D N 7.079 127.582 120.400 0.172 0.000 2.525 94 D HA -0.010 4.636 4.640 0.010 0.000 0.235 94 D C -1.530 174.850 176.300 0.134 0.000 1.137 94 D CA -0.935 53.181 54.000 0.194 0.000 0.868 94 D CB 1.728 42.651 40.800 0.204 0.000 1.180 94 D HN 0.283 nan 8.370 nan 0.000 0.465 95 P HA -0.108 nan 4.420 nan 0.000 0.223 95 P C 1.535 178.909 177.300 0.124 0.000 1.144 95 P CA 0.268 63.375 63.100 0.010 0.000 0.783 95 P CB 0.318 31.848 31.700 -0.282 0.000 0.771 96 V N -0.134 119.817 119.914 0.060 0.000 2.515 96 V HA -0.233 3.893 4.120 0.010 0.000 0.250 96 V C 1.707 177.805 176.094 0.006 0.000 1.058 96 V CA 1.959 64.273 62.300 0.024 0.000 1.064 96 V CB -1.315 30.518 31.823 0.017 0.000 0.675 96 V HN 0.166 nan 8.190 nan 0.000 0.461 97 N N -0.453 118.241 118.700 -0.010 0.000 2.453 97 N HA -0.078 4.668 4.740 0.010 0.000 0.183 97 N C 1.464 176.864 175.510 -0.184 0.000 1.041 97 N CA 0.946 53.926 53.050 -0.117 0.000 0.900 97 N CB -0.235 38.138 38.487 -0.191 0.000 0.961 97 N HN 0.448 nan 8.380 nan 0.000 0.443 98 F N 1.699 121.580 119.950 -0.114 0.000 2.234 98 F HA -0.106 4.425 4.527 0.008 0.000 0.299 98 F C 2.297 178.036 175.800 -0.102 0.000 1.087 98 F CA 0.854 58.786 58.000 -0.114 0.000 1.340 98 F CB -0.231 38.678 39.000 -0.151 0.000 1.031 98 F HN 0.101 nan 8.300 nan 0.000 0.500 99 K N 0.902 121.336 120.400 0.057 0.000 2.097 99 K HA -0.132 4.193 4.320 0.010 0.000 0.205 99 K C 1.842 178.406 176.600 -0.060 0.000 1.050 99 K CA 1.549 57.830 56.287 -0.009 0.000 0.938 99 K CB -0.727 31.743 32.500 -0.050 0.000 0.718 99 K HN 0.326 nan 8.250 nan 0.000 0.442 100 L N 1.146 122.274 121.223 -0.159 0.000 2.056 100 L HA -0.090 4.256 4.340 0.010 0.000 0.207 100 L C 2.679 179.511 176.870 -0.063 0.000 1.078 100 L CA 0.764 55.426 54.840 -0.297 0.000 0.749 100 L CB -0.459 41.334 42.059 -0.445 0.000 0.901 100 L HN 0.248 nan 8.230 nan 0.000 0.433 101 L N -0.803 120.387 121.223 -0.055 0.000 2.093 101 L HA -0.169 4.177 4.340 0.010 0.000 0.208 101 L C 2.658 179.546 176.870 0.030 0.000 1.085 101 L CA 1.200 56.028 54.840 -0.020 0.000 0.755 101 L CB -0.075 41.939 42.059 -0.074 0.000 0.904 101 L HN 0.255 nan 8.230 nan 0.000 0.435 102 S N -0.977 114.751 115.700 0.046 0.000 2.359 102 S HA -0.296 4.180 4.470 0.010 0.000 0.223 102 S C 1.826 176.499 174.600 0.121 0.000 1.039 102 S CA 1.530 59.776 58.200 0.078 0.000 1.042 102 S CB -0.634 62.608 63.200 0.071 0.000 0.915 102 S HN 0.615 nan 8.310 nan 0.000 0.439 103 H N 0.037 119.132 119.070 0.041 0.000 2.289 103 H HA -0.164 4.397 4.556 0.007 0.000 0.296 103 H C 2.207 177.586 175.328 0.085 0.000 1.091 103 H CA 1.963 58.057 56.048 0.077 0.000 1.274 103 H CB -0.383 29.423 29.762 0.073 0.000 1.364 103 H HN 0.412 nan 8.280 nan 0.000 0.490 104 C N 0.670 119.975 119.300 0.008 0.000 2.425 104 C HA -0.115 4.351 4.460 0.010 0.000 0.277 104 C C 2.925 177.860 174.990 -0.091 0.000 1.280 104 C CA 0.276 59.245 59.018 -0.082 0.000 1.744 104 C CB -1.095 26.668 27.740 0.038 0.000 1.989 104 C HN 0.507 nan 8.230 nan 0.000 0.491 105 L N 0.051 121.265 121.223 -0.015 0.000 2.046 105 L HA -0.085 4.261 4.340 0.010 0.000 0.208 105 L C 2.277 179.148 176.870 0.000 0.000 1.077 105 L CA 1.643 56.501 54.840 0.030 0.000 0.747 105 L CB -1.249 40.869 42.059 0.098 0.000 0.896 105 L HN 0.191 nan 8.230 nan 0.000 0.432 106 L N -1.452 119.764 121.223 -0.012 0.000 2.046 106 L HA -0.157 4.189 4.340 0.010 0.000 0.208 106 L C 2.505 179.204 176.870 -0.285 0.000 1.077 106 L CA 1.273 56.090 54.840 -0.039 0.000 0.747 106 L CB -0.723 41.375 42.059 0.065 0.000 0.896 106 L HN 0.025 nan 8.230 nan 0.000 0.432 107 V N -1.132 118.595 119.914 -0.311 0.000 2.407 107 V HA -0.297 3.828 4.120 0.010 0.000 0.248 107 V C 2.403 178.295 176.094 -0.337 0.000 1.055 107 V CA 2.089 64.172 62.300 -0.362 0.000 1.049 107 V CB -0.856 30.755 31.823 -0.353 0.000 0.662 107 V HN 0.495 nan 8.190 nan 0.000 0.455 108 T N 0.290 114.698 114.554 -0.242 0.000 2.708 108 T HA -0.143 4.213 4.350 0.010 0.000 0.266 108 T C 1.888 176.422 174.700 -0.277 0.000 1.037 108 T CA 1.303 63.286 62.100 -0.195 0.000 1.146 108 T CB -0.311 68.491 68.868 -0.111 0.000 0.865 108 T HN 0.156 nan 8.240 nan 0.000 0.435 109 L N 1.326 122.377 121.223 -0.287 0.000 2.042 109 L HA -0.010 4.335 4.340 0.010 0.000 0.210 109 L C 2.815 179.385 176.870 -0.500 0.000 1.076 109 L CA 1.665 56.332 54.840 -0.289 0.000 0.749 109 L CB -1.453 40.559 42.059 -0.078 0.000 0.893 109 L HN 0.259 nan 8.230 nan 0.000 0.432 110 A N -0.851 121.404 122.820 -0.942 0.000 1.883 110 A HA -0.178 4.148 4.320 0.010 0.000 0.217 110 A C 2.456 179.726 177.584 -0.522 0.000 1.186 110 A CA 1.964 53.327 52.037 -1.123 0.000 0.624 110 A CB -0.915 17.366 19.000 -1.199 0.000 0.822 110 A HN 0.412 nan 8.150 nan 0.000 0.444 111 A N -1.816 120.731 122.820 -0.456 0.000 1.969 111 A HA -0.138 4.187 4.320 0.010 0.000 0.218 111 A C 1.949 179.230 177.584 -0.506 0.000 1.169 111 A CA 1.437 53.218 52.037 -0.426 0.000 0.635 111 A CB -0.685 18.052 19.000 -0.438 0.000 0.810 111 A HN 0.694 nan 8.150 nan 0.000 0.445 112 H N -1.619 117.223 119.070 -0.380 0.000 2.592 112 H HA 0.305 4.867 4.556 0.010 0.000 0.265 112 H C -0.131 175.080 175.328 -0.194 0.000 0.955 112 H CA 0.297 56.146 56.048 -0.332 0.000 1.175 112 H CB 0.369 29.758 29.762 -0.622 0.000 1.433 112 H HN 0.283 nan 8.280 nan 0.000 0.537 113 L N 2.944 124.133 121.223 -0.057 0.000 2.679 113 L HA 0.194 4.540 4.340 0.010 0.000 0.238 113 L C -1.654 175.239 176.870 0.039 0.000 1.330 113 L CA -1.336 53.517 54.840 0.021 0.000 0.935 113 L CB 1.297 43.407 42.059 0.084 0.000 1.243 113 L HN -0.071 nan 8.230 nan 0.000 0.484 114 P HA -0.153 nan 4.420 nan 0.000 0.219 114 P C 1.246 178.581 177.300 0.058 0.000 1.146 114 P CA 1.059 64.171 63.100 0.019 0.000 0.808 114 P CB 0.553 32.246 31.700 -0.012 0.000 0.779 115 A N -0.093 122.761 122.820 0.057 0.000 1.924 115 A HA -0.006 4.320 4.320 0.010 0.000 0.211 115 A C 2.041 179.670 177.584 0.075 0.000 1.198 115 A CA 0.819 52.889 52.037 0.056 0.000 0.657 115 A CB -0.648 18.376 19.000 0.040 0.000 0.852 115 A HN 0.037 nan 8.150 nan 0.000 0.454 116 E N -1.000 119.258 120.200 0.097 0.000 2.299 116 E HA 0.092 4.447 4.350 0.010 0.000 0.193 116 E C 0.183 176.869 176.600 0.144 0.000 0.998 116 E CA 0.078 56.541 56.400 0.105 0.000 0.851 116 E CB -0.146 29.620 29.700 0.109 0.000 0.795 116 E HN 0.476 nan 8.360 nan 0.000 0.492 117 F N 2.810 122.772 119.950 0.020 0.000 2.651 117 F HA 0.044 4.574 4.527 0.004 0.000 0.369 117 F C 0.505 176.330 175.800 0.042 0.000 1.187 117 F CA -0.315 57.697 58.000 0.020 0.000 1.335 117 F CB -0.859 38.127 39.000 -0.023 0.000 1.707 117 F HN -0.175 nan 8.300 nan 0.000 0.637 118 T N 0.469 114.986 114.554 -0.063 0.000 2.766 118 T HA 0.168 4.524 4.350 0.010 0.000 0.295 118 T C -1.398 173.210 174.700 -0.153 0.000 1.024 118 T CA -1.361 60.698 62.100 -0.069 0.000 1.018 118 T CB 0.963 69.812 68.868 -0.032 0.000 1.002 118 T HN 0.098 nan 8.240 nan 0.000 0.532 119 P HA -0.097 nan 4.420 nan 0.000 0.215 119 P C 1.782 179.017 177.300 -0.108 0.000 1.157 119 P CA 1.824 64.874 63.100 -0.083 0.000 0.874 119 P CB -0.431 31.240 31.700 -0.048 0.000 0.790 120 A N -0.794 121.980 122.820 -0.078 0.000 1.883 120 A HA -0.185 4.140 4.320 0.010 0.000 0.217 120 A C 2.385 179.931 177.584 -0.065 0.000 1.186 120 A CA 2.087 54.086 52.037 -0.062 0.000 0.624 120 A CB -1.695 17.282 19.000 -0.039 0.000 0.822 120 A HN 0.067 nan 8.150 nan 0.000 0.444 121 V N -0.776 119.084 119.914 -0.090 0.000 2.453 121 V HA -0.237 3.889 4.120 0.010 0.000 0.247 121 V C 2.350 178.381 176.094 -0.105 0.000 1.048 121 V CA 2.076 64.329 62.300 -0.078 0.000 1.049 121 V CB -0.982 30.799 31.823 -0.070 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.374 119.157 119.070 -0.479 0.000 2.319 122 H HA -0.235 4.329 4.556 0.014 0.000 0.297 122 H C 2.241 177.476 175.328 -0.154 0.000 1.097 122 H CA 1.603 57.326 56.048 -0.543 0.000 1.285 122 H CB 0.103 29.432 29.762 -0.722 0.000 1.368 122 H HN 0.429 nan 8.280 nan 0.000 0.495 123 A N -0.130 122.671 122.820 -0.030 0.000 1.902 123 A HA -0.160 4.166 4.320 0.010 0.000 0.217 123 A C 2.591 180.196 177.584 0.035 0.000 1.181 123 A CA 1.758 53.768 52.037 -0.045 0.000 0.623 123 A CB -0.712 18.239 19.000 -0.082 0.000 0.818 123 A HN 0.480 nan 8.150 nan 0.000 0.443 124 S N -0.349 115.373 115.700 0.037 0.000 2.368 124 S HA -0.015 4.460 4.470 0.010 0.000 0.224 124 S C 1.801 176.480 174.600 0.132 0.000 1.029 124 S CA 1.168 59.406 58.200 0.062 0.000 0.988 124 S CB -0.373 62.847 63.200 0.033 0.000 0.838 124 S HN 0.501 nan 8.310 nan 0.000 0.462 125 L N 1.017 122.335 121.223 0.160 0.000 2.141 125 L HA -0.137 4.209 4.340 0.010 0.000 0.209 125 L C 2.287 179.317 176.870 0.267 0.000 1.094 125 L CA 1.255 56.247 54.840 0.254 0.000 0.763 125 L CB -0.448 41.779 42.059 0.281 0.000 0.908 125 L HN 0.273 nan 8.230 nan 0.000 0.437 126 D N 0.120 120.655 120.400 0.225 0.000 2.117 126 D HA -0.170 4.475 4.640 0.010 0.000 0.198 126 D C 2.175 178.544 176.300 0.114 0.000 0.982 126 D CA 1.242 55.353 54.000 0.185 0.000 0.828 126 D CB 0.213 41.127 40.800 0.191 0.000 0.967 126 D HN 0.063 nan 8.370 nan 0.000 0.464 127 K N -0.795 119.668 120.400 0.104 0.000 2.057 127 K HA -0.127 4.199 4.320 0.010 0.000 0.207 127 K C 2.055 178.706 176.600 0.086 0.000 1.049 127 K CA 0.985 57.315 56.287 0.070 0.000 0.931 127 K CB -0.338 32.202 32.500 0.068 0.000 0.714 127 K HN 0.194 nan 8.250 nan 0.000 0.440 128 F N 1.968 121.920 119.950 0.003 0.000 2.075 128 F HA -0.173 4.358 4.527 0.007 0.000 0.297 128 F C 1.737 177.520 175.800 -0.029 0.000 1.113 128 F CA 1.365 59.351 58.000 -0.022 0.000 1.218 128 F CB -0.428 38.552 39.000 -0.033 0.000 0.984 128 F HN -0.123 nan 8.300 nan 0.000 0.472 129 L N 0.281 121.420 121.223 -0.140 0.000 2.079 129 L HA -0.233 4.113 4.340 0.010 0.000 0.210 129 L C 2.806 179.557 176.870 -0.199 0.000 1.081 129 L CA 1.261 55.957 54.840 -0.240 0.000 0.752 129 L CB -1.329 40.722 42.059 -0.013 0.000 0.896 129 L HN 0.320 nan 8.230 nan 0.000 0.433 130 A N -0.740 122.015 122.820 -0.110 0.000 1.930 130 A HA -0.166 4.160 4.320 0.010 0.000 0.217 130 A C 2.517 180.003 177.584 -0.164 0.000 1.175 130 A CA 1.907 53.881 52.037 -0.105 0.000 0.627 130 A CB -0.530 18.435 19.000 -0.058 0.000 0.815 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 S N -0.327 115.266 115.700 -0.178 0.000 2.368 131 S HA -0.141 4.335 4.470 0.010 0.000 0.225 131 S C 1.880 176.322 174.600 -0.263 0.000 1.030 131 S CA 1.441 59.529 58.200 -0.186 0.000 0.999 131 S CB -0.499 62.618 63.200 -0.137 0.000 0.844 131 S HN 0.337 nan 8.310 nan 0.000 0.459 132 V N 1.588 121.255 119.914 -0.412 0.000 2.392 132 V HA -0.176 3.949 4.120 0.010 0.000 0.249 132 V C 2.446 178.361 176.094 -0.298 0.000 1.059 132 V CA 1.830 63.900 62.300 -0.383 0.000 1.051 132 V CB -0.845 30.662 31.823 -0.527 0.000 0.658 132 V HN 0.425 nan 8.190 nan 0.000 0.455 133 S N -0.497 115.035 115.700 -0.280 0.000 2.368 133 S HA -0.206 4.269 4.470 0.010 0.000 0.225 133 S C 2.100 176.435 174.600 -0.442 0.000 1.030 133 S CA 1.999 59.992 58.200 -0.345 0.000 0.999 133 S CB -0.386 62.689 63.200 -0.208 0.000 0.844 133 S HN 0.700 nan 8.310 nan 0.000 0.459 134 T N 1.945 116.318 114.554 -0.301 0.000 2.708 134 T HA -0.069 4.287 4.350 0.010 0.000 0.266 134 T C 1.921 176.473 174.700 -0.247 0.000 1.037 134 T CA 1.268 63.211 62.100 -0.262 0.000 1.146 134 T CB -0.452 68.309 68.868 -0.178 0.000 0.865 134 T HN 0.174 nan 8.240 nan 0.000 0.435 135 V N 1.315 121.100 119.914 -0.216 0.000 2.343 135 V HA -0.108 4.018 4.120 0.010 0.000 0.247 135 V C 2.422 178.403 176.094 -0.187 0.000 1.051 135 V CA 1.231 63.431 62.300 -0.167 0.000 1.036 135 V CB -0.575 31.163 31.823 -0.142 0.000 0.654 135 V HN 0.318 nan 8.190 nan 0.000 0.451 136 L N 0.821 121.877 121.223 -0.279 0.000 2.265 136 L HA -0.091 4.255 4.340 0.010 0.000 0.215 136 L C 2.333 179.027 176.870 -0.294 0.000 1.117 136 L CA 2.489 57.151 54.840 -0.297 0.000 0.782 136 L CB -1.092 40.705 42.059 -0.438 0.000 0.914 136 L HN 0.665 nan 8.230 nan 0.000 0.441 137 T N -7.054 107.241 114.554 -0.431 0.000 3.054 137 T HA 0.092 4.448 4.350 0.010 0.000 0.255 137 T C 1.905 176.521 174.700 -0.139 0.000 1.035 137 T CA 0.489 62.312 62.100 -0.461 0.000 0.941 137 T CB 0.149 68.475 68.868 -0.903 0.000 1.026 137 T HN -0.019 nan 8.240 nan 0.000 0.533 138 S N 1.960 117.601 115.700 -0.099 0.000 2.383 138 S HA -0.045 4.431 4.470 0.010 0.000 0.229 138 S C 1.696 176.308 174.600 0.019 0.000 1.030 138 S CA 1.141 59.310 58.200 -0.051 0.000 1.002 138 S CB -0.173 62.993 63.200 -0.056 0.000 0.829 138 S HN 0.581 nan 8.310 nan 0.000 0.467 139 K N -0.676 119.756 120.400 0.053 0.000 2.387 139 K HA 0.154 4.480 4.320 0.010 0.000 0.198 139 K C 0.811 177.427 176.600 0.027 0.000 1.022 139 K CA -0.105 56.205 56.287 0.038 0.000 1.128 139 K CB 0.089 32.581 32.500 -0.013 0.000 0.853 139 K HN 0.311 nan 8.250 nan 0.000 0.523 140 Y N 1.899 122.130 120.300 -0.115 0.000 2.256 140 Y HA -0.200 4.357 4.550 0.011 0.000 0.288 140 Y C 1.190 177.079 175.900 -0.017 0.000 1.155 140 Y CA 1.094 59.137 58.100 -0.095 0.000 1.203 140 Y CB 0.092 38.507 38.460 -0.075 0.000 0.980 140 Y HN 0.122 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.346 4.340 0.010 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535