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 2dn2_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 31.821 31.823 -0.004 0.000 1.184 2 L N 2.895 124.134 121.223 0.026 0.000 2.260 2 L HA 0.574 4.914 4.340 0.000 0.000 0.289 2 L C 0.984 177.866 176.870 0.020 0.000 1.057 2 L CA 0.340 55.201 54.840 0.035 0.000 0.811 2 L CB 1.558 43.654 42.059 0.062 0.000 1.184 2 L HN 0.463 nan 8.230 nan 0.000 0.429 3 S N 3.121 118.829 115.700 0.013 0.000 2.608 3 S HA 0.290 4.760 4.470 0.000 0.000 0.261 3 S C -1.786 172.816 174.600 0.003 0.000 1.314 3 S CA -1.059 57.145 58.200 0.006 0.000 0.992 3 S CB 0.846 64.047 63.200 0.002 0.000 0.935 3 S HN 0.388 nan 8.310 nan 0.000 0.564 4 P HA -0.057 nan 4.420 nan 0.000 0.216 4 P C 1.543 178.840 177.300 -0.006 0.000 1.150 4 P CA 1.955 65.052 63.100 -0.004 0.000 0.837 4 P CB -0.310 31.387 31.700 -0.004 0.000 0.786 5 A N -0.239 122.578 122.820 -0.005 0.000 1.933 5 A HA -0.209 4.111 4.320 0.000 0.000 0.218 5 A C 2.018 179.597 177.584 -0.008 0.000 1.175 5 A CA 1.903 53.936 52.037 -0.007 0.000 0.628 5 A CB -1.304 17.692 19.000 -0.007 0.000 0.814 5 A HN 0.093 nan 8.150 nan 0.000 0.444 6 D N -0.068 120.330 120.400 -0.004 0.000 2.117 6 D HA -0.122 4.518 4.640 0.000 0.000 0.197 6 D C 1.915 178.204 176.300 -0.019 0.000 0.987 6 D CA 1.407 55.406 54.000 -0.000 0.000 0.829 6 D CB -0.251 40.560 40.800 0.019 0.000 0.961 6 D HN 0.492 nan 8.370 nan 0.000 0.460 7 K N 0.105 120.493 120.400 -0.020 0.000 2.057 7 K HA -0.074 4.246 4.320 0.000 0.000 0.207 7 K C 2.197 178.765 176.600 -0.054 0.000 1.049 7 K CA 1.217 57.477 56.287 -0.046 0.000 0.931 7 K CB -0.176 32.308 32.500 -0.027 0.000 0.714 7 K HN 0.031 nan 8.250 nan 0.000 0.440 8 T N 1.423 115.959 114.554 -0.030 0.000 2.684 8 T HA -0.117 4.233 4.350 0.000 0.000 0.267 8 T C 1.576 176.265 174.700 -0.018 0.000 1.036 8 T CA 1.428 63.515 62.100 -0.021 0.000 1.148 8 T CB -0.269 68.592 68.868 -0.012 0.000 0.863 8 T HN 0.196 nan 8.240 nan 0.000 0.436 9 N N 0.800 119.489 118.700 -0.018 0.000 2.120 9 N HA -0.051 4.689 4.740 0.000 0.000 0.188 9 N C 1.969 177.472 175.510 -0.010 0.000 1.024 9 N CA 0.724 53.769 53.050 -0.008 0.000 0.852 9 N CB -0.726 37.757 38.487 -0.006 0.000 1.003 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 V N 1.607 121.481 119.914 -0.066 0.000 2.358 10 V HA -0.177 3.943 4.120 0.000 0.000 0.246 10 V C 2.131 178.175 176.094 -0.084 0.000 1.047 10 V CA 1.468 63.679 62.300 -0.149 0.000 1.035 10 V CB -0.332 31.235 31.823 -0.426 0.000 0.658 10 V HN 0.308 nan 8.190 nan 0.000 0.452 11 K N 0.234 120.590 120.400 -0.074 0.000 2.097 11 K HA -0.083 4.237 4.320 0.000 0.000 0.205 11 K C 2.301 178.931 176.600 0.051 0.000 1.050 11 K CA 1.354 57.637 56.287 -0.006 0.000 0.938 11 K CB -0.367 32.119 32.500 -0.022 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.696 124.538 122.820 0.036 0.000 1.877 12 A HA -0.110 4.210 4.320 0.000 0.000 0.216 12 A C 2.403 180.035 177.584 0.080 0.000 1.186 12 A CA 1.839 53.905 52.037 0.048 0.000 0.620 12 A CB -0.688 18.332 19.000 0.033 0.000 0.822 12 A HN 0.317 nan 8.150 nan 0.000 0.443 13 A N -1.635 121.250 122.820 0.109 0.000 1.877 13 A HA -0.187 4.133 4.320 0.000 0.000 0.216 13 A C 2.170 179.871 177.584 0.196 0.000 1.186 13 A CA 1.317 53.449 52.037 0.159 0.000 0.620 13 A CB -0.950 18.176 19.000 0.211 0.000 0.822 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 0.643 121.945 121.300 0.002 0.000 2.425 14 W HA -0.110 4.550 4.660 -0.000 0.000 0.277 14 W C 2.084 178.612 176.519 0.014 0.000 1.231 14 W CA 1.161 58.513 57.345 0.012 0.000 1.248 14 W CB -0.185 29.250 29.460 -0.041 0.000 1.117 14 W HN 0.426 nan 8.180 nan 0.000 0.568 15 G N 0.399 109.259 108.800 0.099 0.000 2.422 15 G HA2 -0.249 3.712 3.960 0.000 0.000 0.218 15 G HA3 -0.249 3.712 3.960 0.000 0.000 0.218 15 G C 1.619 176.499 174.900 -0.033 0.000 1.140 15 G CA 0.537 45.649 45.100 0.020 0.000 0.775 15 G HN 0.013 nan 8.290 nan 0.000 0.545 16 K N 0.320 120.714 120.400 -0.011 0.000 2.148 16 K HA 0.041 4.361 4.320 0.000 0.000 0.204 16 K C 2.625 179.195 176.600 -0.050 0.000 1.050 16 K CA 0.456 56.739 56.287 -0.007 0.000 0.942 16 K CB -0.373 32.147 32.500 0.034 0.000 0.724 16 K HN 0.260 nan 8.250 nan 0.000 0.446 17 V N 0.336 120.150 119.914 -0.166 0.000 2.255 17 V HA -0.208 3.912 4.120 0.000 0.000 0.247 17 V C 1.791 177.680 176.094 -0.342 0.000 1.051 17 V CA 1.833 63.936 62.300 -0.329 0.000 1.018 17 V CB -1.073 30.275 31.823 -0.791 0.000 0.641 17 V HN 0.651 nan 8.190 nan 0.000 0.445 18 G N -0.014 108.576 108.800 -0.350 0.000 2.611 18 G HA2 -0.322 3.638 3.960 0.000 0.000 0.301 18 G HA3 -0.322 3.638 3.960 0.000 0.000 0.301 18 G C 0.985 175.707 174.900 -0.297 0.000 1.233 18 G CA 0.589 45.542 45.100 -0.244 0.000 0.993 18 G HN 1.274 nan 8.290 nan 0.000 0.553 19 A N -0.856 121.782 122.820 -0.304 0.000 2.235 19 A HA 0.246 4.566 4.320 0.000 0.000 0.208 19 A C 1.618 178.924 177.584 -0.463 0.000 1.172 19 A CA 1.657 53.492 52.037 -0.335 0.000 0.786 19 A CB -0.438 18.377 19.000 -0.309 0.000 0.804 19 A HN 0.695 nan 8.150 nan 0.000 0.479 20 H N -0.852 117.937 119.070 -0.469 0.000 2.539 20 H HA 0.240 4.796 4.556 0.000 0.000 0.267 20 H C 2.210 177.008 175.328 -0.884 0.000 0.982 20 H CA 0.621 56.240 56.048 -0.714 0.000 1.146 20 H CB -0.038 29.060 29.762 -1.107 0.000 1.382 20 H HN 0.560 nan 8.280 nan 0.000 0.577 21 A N 1.048 123.545 122.820 -0.539 0.000 1.917 21 A HA -0.149 4.171 4.320 0.000 0.000 0.219 21 A C 2.762 180.238 177.584 -0.179 0.000 1.182 21 A CA 1.680 53.460 52.037 -0.428 0.000 0.633 21 A CB -1.057 17.769 19.000 -0.291 0.000 0.819 21 A HN 0.457 nan 8.150 nan 0.000 0.448 22 G N -0.660 108.059 108.800 -0.134 0.000 2.421 22 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 22 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 22 G C 1.471 176.352 174.900 -0.032 0.000 1.171 22 G CA 1.083 46.155 45.100 -0.047 0.000 0.775 22 G HN 0.688 nan 8.290 nan 0.000 0.543 23 E N -0.325 119.829 120.200 -0.077 0.000 2.097 23 E HA -0.191 4.159 4.350 0.000 0.000 0.196 23 E C 2.079 178.757 176.600 0.130 0.000 1.000 23 E CA 1.028 57.431 56.400 0.005 0.000 0.804 23 E CB -0.349 29.343 29.700 -0.013 0.000 0.740 23 E HN 0.736 nan 8.360 nan 0.000 0.454 24 Y N -0.597 119.634 120.300 -0.116 0.000 2.314 24 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 24 Y C 2.525 178.412 175.900 -0.023 0.000 1.129 24 Y CA 0.045 58.069 58.100 -0.127 0.000 1.201 24 Y CB -0.103 38.239 38.460 -0.197 0.000 0.999 24 Y HN 0.231 nan 8.280 nan 0.000 0.541 25 G N 0.089 108.989 108.800 0.167 0.000 2.408 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 25 G C 1.828 176.774 174.900 0.077 0.000 1.150 25 G CA 0.829 46.005 45.100 0.127 0.000 0.776 25 G HN 0.421 nan 8.290 nan 0.000 0.542 26 A N 0.723 123.587 122.820 0.074 0.000 1.898 26 A HA -0.014 4.306 4.320 0.000 0.000 0.216 26 A C 2.131 179.749 177.584 0.056 0.000 1.181 26 A CA 1.975 54.051 52.037 0.064 0.000 0.620 26 A CB -0.441 18.592 19.000 0.054 0.000 0.819 26 A HN 0.466 nan 8.150 nan 0.000 0.442 27 E N -0.128 120.118 120.200 0.077 0.000 2.110 27 E HA -0.114 4.236 4.350 0.000 0.000 0.193 27 E C 2.111 178.725 176.600 0.023 0.000 0.988 27 E CA 0.967 57.409 56.400 0.071 0.000 0.804 27 E CB -0.246 29.515 29.700 0.102 0.000 0.745 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 1.009 123.839 122.820 0.017 0.000 1.902 28 A HA -0.159 4.161 4.320 0.000 0.000 0.217 28 A C 2.180 179.705 177.584 -0.098 0.000 1.181 28 A CA 1.120 53.143 52.037 -0.023 0.000 0.623 28 A CB -0.637 18.372 19.000 0.015 0.000 0.818 28 A HN 0.304 nan 8.150 nan 0.000 0.443 29 L N -0.935 120.205 121.223 -0.138 0.000 2.017 29 L HA -0.222 4.119 4.340 0.000 0.000 0.208 29 L C 2.682 179.273 176.870 -0.466 0.000 1.073 29 L CA 1.927 56.525 54.840 -0.404 0.000 0.745 29 L CB -0.516 41.379 42.059 -0.272 0.000 0.894 29 L HN 0.607 nan 8.230 nan 0.000 0.432 30 E N 0.365 120.510 120.200 -0.093 0.000 2.085 30 E HA -0.256 4.094 4.350 0.000 0.000 0.194 30 E C 2.346 178.961 176.600 0.025 0.000 0.994 30 E CA 1.242 57.685 56.400 0.073 0.000 0.801 30 E CB 0.073 29.854 29.700 0.134 0.000 0.743 30 E HN 0.330 nan 8.360 nan 0.000 0.453 31 R N -0.059 120.427 120.500 -0.023 0.000 2.091 31 R HA -0.156 4.184 4.340 0.000 0.000 0.238 31 R C 2.555 178.842 176.300 -0.023 0.000 1.136 31 R CA 1.823 57.907 56.100 -0.026 0.000 0.959 31 R CB -0.353 29.923 30.300 -0.040 0.000 0.856 31 R HN 0.367 nan 8.270 nan 0.000 0.437 32 M N -0.040 119.517 119.600 -0.071 0.000 2.099 32 M HA -0.143 4.337 4.480 0.000 0.000 0.262 32 M C 1.357 177.708 176.300 0.085 0.000 1.067 32 M CA 1.742 57.058 55.300 0.027 0.000 1.124 32 M CB -0.001 32.508 32.600 -0.151 0.000 1.353 32 M HN 0.010 nan 8.290 nan 0.000 0.410 33 F N 0.711 120.707 119.950 0.077 0.000 2.216 33 F HA -0.139 4.388 4.527 0.000 0.000 0.300 33 F C 2.066 177.887 175.800 0.035 0.000 1.085 33 F CA 1.140 59.173 58.000 0.056 0.000 1.326 33 F CB -1.030 37.973 39.000 0.004 0.000 1.027 33 F HN 0.160 nan 8.300 nan 0.000 0.497 34 L N -1.596 119.733 121.223 0.177 0.000 2.131 34 L HA -0.109 4.231 4.340 0.000 0.000 0.206 34 L C 2.365 179.209 176.870 -0.043 0.000 1.087 34 L CA 0.974 55.853 54.840 0.065 0.000 0.767 34 L CB -0.697 41.382 42.059 0.032 0.000 0.917 34 L HN -0.002 nan 8.230 nan 0.000 0.441 35 S N -0.828 114.776 115.700 -0.160 0.000 2.414 35 S HA 0.060 4.530 4.470 0.000 0.000 0.227 35 S C 0.445 174.646 174.600 -0.666 0.000 1.022 35 S CA 0.793 58.692 58.200 -0.503 0.000 0.958 35 S CB 0.060 62.771 63.200 -0.816 0.000 0.797 35 S HN 0.214 nan 8.310 nan 0.000 0.493 36 F N 0.734 120.741 119.950 0.094 0.000 2.660 36 F HA 0.367 4.893 4.527 -0.000 0.000 0.352 36 F C -2.315 173.567 175.800 0.137 0.000 1.257 36 F CA -2.003 56.057 58.000 0.099 0.000 1.200 36 F CB 1.457 40.512 39.000 0.092 0.000 1.473 36 F HN -0.040 nan 8.300 nan 0.000 0.561 37 P HA -0.152 nan 4.420 nan 0.000 0.222 37 P C 1.766 179.185 177.300 0.198 0.000 1.147 37 P CA 1.410 64.626 63.100 0.193 0.000 0.790 37 P CB -0.177 31.590 31.700 0.112 0.000 0.780 38 T N -3.519 111.157 114.554 0.202 0.000 2.929 38 T HA -0.153 4.198 4.350 0.000 0.000 0.271 38 T C 1.649 176.485 174.700 0.227 0.000 1.085 38 T CA 1.849 64.048 62.100 0.166 0.000 1.125 38 T CB -1.748 67.208 68.868 0.146 0.000 0.874 38 T HN 0.248 nan 8.240 nan 0.000 0.494 39 T N 0.015 114.772 114.554 0.338 0.000 2.962 39 T HA 0.054 4.405 4.350 0.000 0.000 0.270 39 T C 1.766 176.812 174.700 0.577 0.000 1.088 39 T CA 0.573 62.965 62.100 0.487 0.000 1.127 39 T CB -0.446 68.690 68.868 0.448 0.000 0.883 39 T HN 0.454 nan 8.240 nan 0.000 0.493 40 K N 1.396 122.021 120.400 0.374 0.000 2.362 40 K HA -0.047 4.273 4.320 0.000 0.000 0.200 40 K C 2.515 179.189 176.600 0.122 0.000 1.046 40 K CA 1.476 57.865 56.287 0.170 0.000 0.952 40 K CB -0.434 32.060 32.500 -0.010 0.000 0.753 40 K HN 0.683 nan 8.250 nan 0.000 0.466 41 T N -1.833 112.740 114.554 0.032 0.000 2.977 41 T HA -0.145 4.205 4.350 0.000 0.000 0.271 41 T C 1.405 175.908 174.700 -0.328 0.000 1.105 41 T CA 0.854 62.848 62.100 -0.178 0.000 1.116 41 T CB -0.288 68.391 68.868 -0.315 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.509 42 Y N -0.110 120.192 120.300 0.003 0.000 2.482 42 Y HA 0.429 4.979 4.550 0.000 0.000 0.270 42 Y C 0.450 176.033 175.900 -0.527 0.000 1.152 42 Y CA -0.855 57.085 58.100 -0.267 0.000 1.292 42 Y CB 0.115 38.334 38.460 -0.402 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.257 120.184 119.950 -0.038 0.000 2.761 43 F HA 0.343 4.870 4.527 0.000 0.000 0.367 43 F C -1.855 173.875 175.800 -0.117 0.000 1.386 43 F CA -2.019 55.829 58.000 -0.252 0.000 1.177 43 F CB 0.661 39.280 39.000 -0.635 0.000 1.092 43 F HN -0.113 nan 8.300 nan 0.000 0.517 44 P HA -0.151 nan 4.420 nan 0.000 0.229 44 P C 1.101 178.529 177.300 0.213 0.000 1.160 44 P CA 1.404 64.590 63.100 0.143 0.000 0.777 44 P CB -0.148 31.600 31.700 0.079 0.000 0.814 45 H N -2.440 116.698 119.070 0.113 0.000 2.539 45 H HA 0.238 4.794 4.556 0.000 0.000 0.267 45 H C 0.205 175.736 175.328 0.338 0.000 0.982 45 H CA -0.730 55.425 56.048 0.179 0.000 1.146 45 H CB -1.175 28.691 29.762 0.173 0.000 1.382 45 H HN 0.122 nan 8.280 nan 0.000 0.577 46 F N 1.449 121.217 119.950 -0.303 0.000 2.425 46 F HA 0.181 4.709 4.527 0.000 0.000 0.331 46 F C 0.661 176.374 175.800 -0.145 0.000 1.085 46 F CA -1.372 56.477 58.000 -0.252 0.000 1.028 46 F CB 1.470 40.308 39.000 -0.270 0.000 1.177 46 F HN -0.026 nan 8.300 nan 0.000 0.487 47 D N 3.588 123.989 120.400 0.002 0.000 2.339 47 D HA 0.132 4.772 4.640 0.000 0.000 0.256 47 D C 0.208 176.498 176.300 -0.016 0.000 1.214 47 D CA 0.239 54.227 54.000 -0.019 0.000 0.877 47 D CB 0.873 41.647 40.800 -0.045 0.000 1.111 47 D HN 0.479 nan 8.370 nan 0.000 0.478 48 L N 2.819 124.016 121.223 -0.043 0.000 2.700 48 L HA 0.079 4.419 4.340 0.000 0.000 0.234 48 L C 1.059 177.924 176.870 -0.008 0.000 1.156 48 L CA -0.300 54.487 54.840 -0.088 0.000 0.946 48 L CB -0.157 41.731 42.059 -0.284 0.000 1.216 48 L HN 0.281 nan 8.230 nan 0.000 0.493 49 S N -1.982 113.723 115.700 0.008 0.000 2.600 49 S HA 0.046 4.516 4.470 0.000 0.000 0.265 49 S C 0.052 174.696 174.600 0.073 0.000 1.325 49 S CA -0.511 57.717 58.200 0.047 0.000 1.002 49 S CB 0.536 63.758 63.200 0.036 0.000 0.921 49 S HN 0.314 nan 8.310 nan 0.000 0.554 50 H N 0.360 119.448 119.070 0.029 0.000 3.070 50 H HA 0.379 4.935 4.556 0.000 0.000 0.313 50 H C 1.554 176.898 175.328 0.028 0.000 0.997 50 H CA 1.647 57.716 56.048 0.036 0.000 1.438 50 H CB -0.329 29.450 29.762 0.028 0.000 1.455 50 H HN 1.146 nan 8.280 nan 0.000 0.575 51 G N 2.954 111.405 108.800 -0.582 0.000 2.195 51 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 51 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 51 G C 0.499 175.307 174.900 -0.154 0.000 0.984 51 G CA 0.290 45.172 45.100 -0.363 0.000 0.633 51 G HN 0.912 nan 8.290 nan 0.000 0.525 52 S N 0.701 116.339 115.700 -0.103 0.000 2.575 52 S HA 0.471 4.941 4.470 0.000 0.000 0.295 52 S C 1.844 176.401 174.600 -0.072 0.000 1.267 52 S CA 0.808 58.967 58.200 -0.069 0.000 1.074 52 S CB 0.872 64.045 63.200 -0.045 0.000 0.829 52 S HN 1.679 nan 8.310 nan 0.000 0.497 53 A N 4.635 127.408 122.820 -0.079 0.000 2.067 53 A HA -0.058 4.262 4.320 0.000 0.000 0.219 53 A C 2.099 179.623 177.584 -0.100 0.000 1.158 53 A CA 1.227 53.220 52.037 -0.073 0.000 0.661 53 A CB -0.395 18.566 19.000 -0.065 0.000 0.801 53 A HN 0.948 nan 8.150 nan 0.000 0.452 54 Q N -0.639 119.052 119.800 -0.182 0.000 2.123 54 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 54 Q C 2.038 177.934 176.000 -0.173 0.000 0.966 54 Q CA 1.480 57.063 55.803 -0.366 0.000 0.845 54 Q CB -0.227 28.033 28.738 -0.797 0.000 0.907 54 Q HN 0.494 nan 8.270 nan 0.000 0.439 55 V N 0.993 120.897 119.914 -0.015 0.000 2.427 55 V HA -0.241 3.879 4.120 0.000 0.000 0.248 55 V C 1.917 178.099 176.094 0.146 0.000 1.051 55 V CA 1.700 64.112 62.300 0.186 0.000 1.048 55 V CB -0.313 31.620 31.823 0.184 0.000 0.666 55 V HN 0.226 nan 8.190 nan 0.000 0.456 56 K N 0.525 120.957 120.400 0.053 0.000 2.057 56 K HA -0.079 4.241 4.320 0.000 0.000 0.207 56 K C 2.207 178.842 176.600 0.058 0.000 1.049 56 K CA 1.488 57.798 56.287 0.039 0.000 0.931 56 K CB -0.787 31.710 32.500 -0.005 0.000 0.714 56 K HN 0.518 nan 8.250 nan 0.000 0.440 57 G N -0.395 108.438 108.800 0.054 0.000 2.402 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 57 G C 1.370 176.363 174.900 0.155 0.000 1.162 57 G CA 1.166 46.310 45.100 0.072 0.000 0.777 57 G HN 0.356 nan 8.290 nan 0.000 0.539 58 H N 0.660 119.815 119.070 0.142 0.000 2.389 58 H HA 0.052 4.608 4.556 0.000 0.000 0.299 58 H C 2.672 178.108 175.328 0.179 0.000 1.081 58 H CA 1.711 57.904 56.048 0.241 0.000 1.345 58 H CB -0.491 29.545 29.762 0.457 0.000 1.393 58 H HN 0.224 nan 8.280 nan 0.000 0.520 59 G N 0.255 109.113 108.800 0.098 0.000 2.422 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 59 G C 1.727 176.635 174.900 0.014 0.000 1.146 59 G CA 0.918 46.035 45.100 0.028 0.000 0.769 59 G HN 0.469 nan 8.290 nan 0.000 0.547 60 K N 0.560 120.977 120.400 0.028 0.000 2.097 60 K HA -0.007 4.313 4.320 0.000 0.000 0.205 60 K C 2.401 179.019 176.600 0.029 0.000 1.050 60 K CA 1.231 57.535 56.287 0.029 0.000 0.938 60 K CB -0.150 32.365 32.500 0.026 0.000 0.718 60 K HN 0.212 nan 8.250 nan 0.000 0.442 61 K N 0.128 120.532 120.400 0.006 0.000 2.057 61 K HA -0.090 4.230 4.320 0.000 0.000 0.207 61 K C 2.010 178.604 176.600 -0.009 0.000 1.049 61 K CA 1.451 57.745 56.287 0.011 0.000 0.931 61 K CB -0.071 32.446 32.500 0.029 0.000 0.714 61 K HN -0.015 nan 8.250 nan 0.000 0.440 62 V N 1.456 121.311 119.914 -0.098 0.000 2.295 62 V HA -0.263 3.857 4.120 0.000 0.000 0.246 62 V C 2.370 178.508 176.094 0.073 0.000 1.049 62 V CA 2.087 64.364 62.300 -0.038 0.000 1.024 62 V CB -0.669 31.103 31.823 -0.086 0.000 0.648 62 V HN 0.361 nan 8.190 nan 0.000 0.447 63 A N -0.178 122.714 122.820 0.120 0.000 1.902 63 A HA -0.242 4.078 4.320 0.000 0.000 0.217 63 A C 1.973 179.716 177.584 0.266 0.000 1.181 63 A CA 1.988 54.184 52.037 0.264 0.000 0.623 63 A CB -0.630 18.502 19.000 0.219 0.000 0.818 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 D N 0.087 120.582 120.400 0.158 0.000 2.144 64 D HA -0.036 4.604 4.640 0.000 0.000 0.199 64 D C 2.175 178.554 176.300 0.131 0.000 0.984 64 D CA 1.400 55.488 54.000 0.146 0.000 0.834 64 D CB -0.364 40.493 40.800 0.095 0.000 0.955 64 D HN 0.430 nan 8.370 nan 0.000 0.465 65 A N 0.440 123.320 122.820 0.099 0.000 1.902 65 A HA -0.102 4.218 4.320 0.000 0.000 0.217 65 A C 2.332 179.945 177.584 0.048 0.000 1.181 65 A CA 0.821 52.900 52.037 0.070 0.000 0.623 65 A CB -0.694 18.341 19.000 0.059 0.000 0.818 65 A HN 0.214 nan 8.150 nan 0.000 0.443 66 L N -0.807 120.440 121.223 0.039 0.000 2.093 66 L HA -0.138 4.202 4.340 0.000 0.000 0.208 66 L C 2.728 179.505 176.870 -0.155 0.000 1.085 66 L CA 1.599 56.382 54.840 -0.094 0.000 0.755 66 L CB -0.792 41.129 42.059 -0.231 0.000 0.904 66 L HN 0.329 nan 8.230 nan 0.000 0.435 67 T N -0.574 114.034 114.554 0.090 0.000 2.746 67 T HA -0.193 4.157 4.350 0.000 0.000 0.267 67 T C 1.720 176.491 174.700 0.118 0.000 1.039 67 T CA 1.723 63.947 62.100 0.207 0.000 1.142 67 T CB -0.294 68.802 68.868 0.381 0.000 0.866 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 N N 1.443 120.219 118.700 0.127 0.000 2.142 68 N HA -0.010 4.730 4.740 0.000 0.000 0.186 68 N C 1.907 177.536 175.510 0.198 0.000 1.023 68 N CA 1.503 54.657 53.050 0.173 0.000 0.852 68 N CB -0.484 38.073 38.487 0.116 0.000 0.998 68 N HN 0.354 nan 8.380 nan 0.000 0.424 69 A N 0.000 122.890 122.820 0.117 0.000 1.933 69 A HA -0.042 4.279 4.320 0.000 0.000 0.218 69 A C 2.429 180.123 177.584 0.183 0.000 1.175 69 A CA 1.508 53.637 52.037 0.152 0.000 0.628 69 A CB -0.829 18.232 19.000 0.100 0.000 0.814 69 A HN 0.170 nan 8.150 nan 0.000 0.444 70 V N -0.163 119.779 119.914 0.047 0.000 2.343 70 V HA -0.246 3.874 4.120 0.000 0.000 0.247 70 V C 2.999 179.063 176.094 -0.049 0.000 1.051 70 V CA 1.897 64.121 62.300 -0.127 0.000 1.036 70 V CB -1.120 30.506 31.823 -0.328 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.047 121.770 122.820 -0.004 0.000 2.015 71 A HA -0.168 4.152 4.320 0.000 0.000 0.219 71 A C 1.590 179.005 177.584 -0.282 0.000 1.163 71 A CA 1.424 53.403 52.037 -0.098 0.000 0.646 71 A CB -0.541 18.425 19.000 -0.056 0.000 0.806 71 A HN 0.724 nan 8.150 nan 0.000 0.448 72 H N -1.895 117.189 119.070 0.023 0.000 2.490 72 H HA 0.305 4.861 4.556 0.000 0.000 0.285 72 H C 1.098 176.447 175.328 0.034 0.000 1.127 72 H CA 0.085 56.148 56.048 0.025 0.000 0.993 72 H CB 0.627 30.404 29.762 0.025 0.000 1.653 72 H HN 0.146 nan 8.280 nan 0.000 0.557 73 V N 0.117 120.075 119.914 0.073 0.000 2.867 73 V HA -0.182 3.938 4.120 0.000 0.000 0.260 73 V C 0.923 177.065 176.094 0.080 0.000 1.099 73 V CA 1.941 64.300 62.300 0.099 0.000 1.122 73 V CB 0.031 31.875 31.823 0.034 0.000 0.708 73 V HN 0.563 nan 8.190 nan 0.000 0.490 74 D N -0.597 119.838 120.400 0.057 0.000 2.340 74 D HA 0.125 4.766 4.640 0.000 0.000 0.217 74 D C 0.236 176.569 176.300 0.056 0.000 1.081 74 D CA 0.313 54.340 54.000 0.046 0.000 0.842 74 D CB 0.555 41.370 40.800 0.026 0.000 0.934 74 D HN 0.419 nan 8.370 nan 0.000 0.511 75 D N -0.207 120.243 120.400 0.084 0.000 3.279 75 D HA 0.147 4.787 4.640 0.000 0.000 0.336 75 D C 1.430 177.776 176.300 0.076 0.000 1.512 75 D CA -0.077 53.974 54.000 0.083 0.000 0.754 75 D CB 0.183 41.057 40.800 0.122 0.000 1.278 75 D HN -0.089 nan 8.370 nan 0.000 0.553 76 M N -0.105 119.531 119.600 0.061 0.000 2.117 76 M HA -0.019 4.461 4.480 0.000 0.000 0.262 76 M C -0.852 175.441 176.300 -0.011 0.000 1.065 76 M CA 1.613 56.932 55.300 0.032 0.000 1.114 76 M CB -0.939 31.671 32.600 0.015 0.000 1.361 76 M HN 0.014 nan 8.290 nan 0.000 0.408 77 P HA -0.151 nan 4.420 nan 0.000 0.216 77 P C 0.874 178.159 177.300 -0.024 0.000 1.153 77 P CA 1.417 64.502 63.100 -0.026 0.000 0.858 77 P CB -0.132 31.556 31.700 -0.020 0.000 0.789 78 N N -0.718 117.970 118.700 -0.020 0.000 2.171 78 N HA -0.080 4.660 4.740 0.000 0.000 0.184 78 N C 1.614 177.081 175.510 -0.070 0.000 1.021 78 N CA 1.220 54.251 53.050 -0.032 0.000 0.854 78 N CB -0.763 37.711 38.487 -0.023 0.000 0.994 78 N HN -0.084 nan 8.380 nan 0.000 0.426 79 A N 0.018 122.772 122.820 -0.109 0.000 2.019 79 A HA 0.024 4.344 4.320 0.000 0.000 0.219 79 A C 1.775 179.296 177.584 -0.106 0.000 1.164 79 A CA 0.850 52.761 52.037 -0.210 0.000 0.644 79 A CB -0.421 18.378 19.000 -0.334 0.000 0.805 79 A HN 0.373 nan 8.150 nan 0.000 0.449 80 L N -0.779 120.410 121.223 -0.058 0.000 2.700 80 L HA 0.100 4.440 4.340 0.000 0.000 0.234 80 L C 2.243 179.108 176.870 -0.009 0.000 1.156 80 L CA 0.418 55.240 54.840 -0.030 0.000 0.946 80 L CB 0.094 42.127 42.059 -0.043 0.000 1.216 80 L HN 0.430 nan 8.230 nan 0.000 0.493 81 S N 0.832 116.525 115.700 -0.011 0.000 2.370 81 S HA -0.211 4.259 4.470 0.000 0.000 0.226 81 S C 2.161 176.782 174.600 0.034 0.000 1.033 81 S CA 1.652 59.857 58.200 0.009 0.000 1.011 81 S CB 0.145 63.347 63.200 0.004 0.000 0.852 81 S HN 0.518 nan 8.310 nan 0.000 0.457 82 A N 0.981 123.822 122.820 0.034 0.000 1.969 82 A HA 0.143 4.464 4.320 0.000 0.000 0.218 82 A C 2.178 179.815 177.584 0.088 0.000 1.169 82 A CA 1.069 53.139 52.037 0.054 0.000 0.635 82 A CB -0.584 18.441 19.000 0.043 0.000 0.810 82 A HN 0.574 nan 8.150 nan 0.000 0.445 83 L N -0.513 120.771 121.223 0.102 0.000 2.156 83 L HA -0.106 4.235 4.340 0.000 0.000 0.208 83 L C 2.727 179.748 176.870 0.252 0.000 1.095 83 L CA 1.198 56.158 54.840 0.200 0.000 0.770 83 L CB -0.329 41.834 42.059 0.174 0.000 0.914 83 L HN 0.327 nan 8.230 nan 0.000 0.439 84 S N -0.264 115.505 115.700 0.115 0.000 2.368 84 S HA -0.174 4.297 4.470 0.000 0.000 0.225 84 S C 1.460 176.110 174.600 0.083 0.000 1.030 84 S CA 1.265 59.517 58.200 0.087 0.000 0.999 84 S CB -0.234 62.979 63.200 0.022 0.000 0.844 84 S HN 0.430 nan 8.310 nan 0.000 0.459 85 D N 1.261 121.712 120.400 0.085 0.000 2.117 85 D HA -0.044 4.596 4.640 0.000 0.000 0.197 85 D C 1.887 178.226 176.300 0.065 0.000 0.987 85 D CA 0.525 54.588 54.000 0.104 0.000 0.829 85 D CB -0.443 40.444 40.800 0.145 0.000 0.961 85 D HN 0.214 nan 8.370 nan 0.000 0.460 86 L N 0.340 121.610 121.223 0.079 0.000 2.046 86 L HA -0.160 4.180 4.340 0.000 0.000 0.208 86 L C 1.906 178.729 176.870 -0.078 0.000 1.077 86 L CA 1.950 56.792 54.840 0.004 0.000 0.747 86 L CB -0.545 41.512 42.059 -0.003 0.000 0.896 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -0.965 118.108 119.070 0.005 0.000 2.395 87 H HA 0.145 4.701 4.556 0.000 0.000 0.299 87 H C 2.135 177.300 175.328 -0.272 0.000 1.070 87 H CA 1.213 57.275 56.048 0.024 0.000 1.356 87 H CB -0.264 29.664 29.762 0.277 0.000 1.401 87 H HN 0.474 nan 8.280 nan 0.000 0.524 88 A N -0.117 122.494 122.820 -0.349 0.000 1.929 88 A HA -0.129 4.191 4.320 0.000 0.000 0.216 88 A C 1.326 178.425 177.584 -0.808 0.000 1.176 88 A CA 1.587 53.026 52.037 -0.997 0.000 0.628 88 A CB -0.306 18.157 19.000 -0.895 0.000 0.816 88 A HN 0.550 nan 8.150 nan 0.000 0.444 89 H N -2.691 116.263 119.070 -0.194 0.000 2.885 89 H HA 0.249 4.805 4.556 0.000 0.000 0.260 89 H C 1.809 177.069 175.328 -0.113 0.000 0.985 89 H CA 0.813 56.779 56.048 -0.136 0.000 1.210 89 H CB 0.642 30.355 29.762 -0.081 0.000 1.466 89 H HN 0.449 nan 8.280 nan 0.000 0.493 90 K N 0.636 121.013 120.400 -0.039 0.000 2.363 90 K HA 0.137 4.457 4.320 0.000 0.000 0.215 90 K C 1.399 177.944 176.600 -0.093 0.000 1.179 90 K CA 0.146 56.401 56.287 -0.053 0.000 0.856 90 K CB 0.316 32.786 32.500 -0.049 0.000 1.371 90 K HN 0.069 nan 8.250 nan 0.000 0.455 91 L N 0.948 122.088 121.223 -0.138 0.000 2.072 91 L HA 0.075 4.416 4.340 0.000 0.000 0.205 91 L C 0.403 177.234 176.870 -0.066 0.000 1.079 91 L CA 0.698 55.456 54.840 -0.137 0.000 0.752 91 L CB -0.255 41.653 42.059 -0.252 0.000 0.906 91 L HN 0.260 nan 8.230 nan 0.000 0.436 92 R N -0.530 119.909 120.500 -0.102 0.000 3.336 92 R HA -0.128 4.212 4.340 0.000 0.000 0.260 92 R C -0.751 175.621 176.300 0.120 0.000 1.032 92 R CA -0.059 55.987 56.100 -0.090 0.000 0.693 92 R CB -2.142 28.117 30.300 -0.070 0.000 1.134 92 R HN 0.044 nan 8.270 nan 0.000 0.433 93 V N 1.148 121.138 119.914 0.127 0.000 2.508 93 V HA 0.006 4.127 4.120 0.000 0.000 0.281 93 V C 1.180 177.412 176.094 0.231 0.000 1.041 93 V CA -0.222 62.005 62.300 -0.121 0.000 1.016 93 V CB 1.163 32.782 31.823 -0.340 0.000 0.984 93 V HN 0.262 nan 8.190 nan 0.000 0.478 94 D N 6.780 127.304 120.400 0.208 0.000 2.493 94 D HA 0.013 4.653 4.640 0.000 0.000 0.240 94 D C -1.555 174.859 176.300 0.191 0.000 1.142 94 D CA -1.060 53.086 54.000 0.244 0.000 0.872 94 D CB 1.821 42.759 40.800 0.230 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.172 nan 4.420 nan 0.000 0.218 95 P C 1.513 178.899 177.300 0.143 0.000 1.146 95 P CA 0.891 64.025 63.100 0.056 0.000 0.813 95 P CB 0.069 31.646 31.700 -0.205 0.000 0.778 96 V N -2.689 117.269 119.914 0.073 0.000 2.568 96 V HA -0.228 3.892 4.120 0.000 0.000 0.253 96 V C 1.798 177.901 176.094 0.016 0.000 1.072 96 V CA 1.900 64.219 62.300 0.032 0.000 1.084 96 V CB -1.473 30.361 31.823 0.017 0.000 0.676 96 V HN 0.121 nan 8.190 nan 0.000 0.469 97 N N 0.203 118.908 118.700 0.007 0.000 2.396 97 N HA -0.022 4.718 4.740 0.000 0.000 0.180 97 N C 1.595 176.995 175.510 -0.183 0.000 1.028 97 N CA 1.648 54.629 53.050 -0.116 0.000 0.893 97 N CB -0.303 38.068 38.487 -0.195 0.000 0.967 97 N HN 0.610 nan 8.380 nan 0.000 0.440 98 F N 1.896 121.776 119.950 -0.116 0.000 2.234 98 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 98 F C 2.282 178.019 175.800 -0.105 0.000 1.087 98 F CA 0.870 58.799 58.000 -0.118 0.000 1.340 98 F CB -0.002 38.903 39.000 -0.159 0.000 1.031 98 F HN -0.079 nan 8.300 nan 0.000 0.500 99 K N 0.311 120.743 120.400 0.053 0.000 2.147 99 K HA -0.126 4.194 4.320 0.000 0.000 0.205 99 K C 1.930 178.491 176.600 -0.064 0.000 1.049 99 K CA 1.185 57.464 56.287 -0.012 0.000 0.936 99 K CB -0.339 32.132 32.500 -0.048 0.000 0.722 99 K HN 0.323 nan 8.250 nan 0.000 0.446 100 L N 0.404 121.523 121.223 -0.173 0.000 2.072 100 L HA -0.142 4.198 4.340 0.000 0.000 0.205 100 L C 2.395 179.230 176.870 -0.059 0.000 1.079 100 L CA 0.444 55.090 54.840 -0.323 0.000 0.752 100 L CB -0.450 41.282 42.059 -0.544 0.000 0.906 100 L HN 0.135 nan 8.230 nan 0.000 0.436 101 L N -0.441 120.747 121.223 -0.058 0.000 2.093 101 L HA -0.131 4.209 4.340 0.000 0.000 0.208 101 L C 2.567 179.457 176.870 0.033 0.000 1.085 101 L CA 1.661 56.488 54.840 -0.022 0.000 0.755 101 L CB -0.520 41.491 42.059 -0.079 0.000 0.904 101 L HN 0.069 nan 8.230 nan 0.000 0.435 102 S N -1.165 114.564 115.700 0.048 0.000 2.359 102 S HA -0.289 4.181 4.470 0.000 0.000 0.224 102 S C 1.947 176.621 174.600 0.124 0.000 1.035 102 S CA 1.517 59.765 58.200 0.080 0.000 1.018 102 S CB -0.657 62.587 63.200 0.073 0.000 0.876 102 S HN 0.775 nan 8.310 nan 0.000 0.448 103 H N 0.574 119.676 119.070 0.053 0.000 2.352 103 H HA -0.088 4.468 4.556 0.000 0.000 0.299 103 H C 2.089 177.476 175.328 0.100 0.000 1.097 103 H CA 1.823 57.928 56.048 0.094 0.000 1.311 103 H CB -0.744 29.080 29.762 0.103 0.000 1.377 103 H HN 0.377 nan 8.280 nan 0.000 0.504 104 C N -0.084 119.218 119.300 0.002 0.000 2.432 104 C HA -0.038 4.422 4.460 0.000 0.000 0.280 104 C C 2.733 177.676 174.990 -0.079 0.000 1.353 104 C CA 0.397 59.368 59.018 -0.078 0.000 1.766 104 C CB -1.087 26.679 27.740 0.044 0.000 1.924 104 C HN 0.534 nan 8.230 nan 0.000 0.509 105 L N 0.436 121.655 121.223 -0.007 0.000 2.056 105 L HA -0.034 4.306 4.340 0.000 0.000 0.207 105 L C 2.335 179.212 176.870 0.011 0.000 1.078 105 L CA 1.652 56.519 54.840 0.045 0.000 0.749 105 L CB -1.137 40.993 42.059 0.118 0.000 0.901 105 L HN 0.321 nan 8.230 nan 0.000 0.433 106 L N -1.866 119.354 121.223 -0.005 0.000 2.046 106 L HA -0.210 4.130 4.340 0.000 0.000 0.208 106 L C 2.424 179.122 176.870 -0.287 0.000 1.077 106 L CA 0.738 55.556 54.840 -0.037 0.000 0.747 106 L CB -0.534 41.563 42.059 0.064 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 V N -0.587 119.131 119.914 -0.327 0.000 2.407 107 V HA -0.285 3.835 4.120 0.000 0.000 0.248 107 V C 2.535 178.426 176.094 -0.339 0.000 1.055 107 V CA 2.301 64.381 62.300 -0.367 0.000 1.049 107 V CB -0.772 30.841 31.823 -0.350 0.000 0.662 107 V HN 0.487 nan 8.190 nan 0.000 0.455 108 T N 0.480 114.890 114.554 -0.240 0.000 2.708 108 T HA -0.118 4.232 4.350 0.000 0.000 0.266 108 T C 1.883 176.417 174.700 -0.277 0.000 1.037 108 T CA 1.519 63.499 62.100 -0.200 0.000 1.146 108 T CB -0.287 68.515 68.868 -0.109 0.000 0.865 108 T HN 0.311 nan 8.240 nan 0.000 0.435 109 L N 0.761 121.819 121.223 -0.274 0.000 2.083 109 L HA -0.071 4.269 4.340 0.000 0.000 0.209 109 L C 3.076 179.646 176.870 -0.499 0.000 1.083 109 L CA 1.137 55.812 54.840 -0.275 0.000 0.752 109 L CB -0.734 41.299 42.059 -0.042 0.000 0.899 109 L HN 0.243 nan 8.230 nan 0.000 0.433 110 A N 0.235 122.497 122.820 -0.931 0.000 1.908 110 A HA -0.179 4.141 4.320 0.000 0.000 0.218 110 A C 2.464 179.734 177.584 -0.523 0.000 1.181 110 A CA 1.808 53.180 52.037 -1.108 0.000 0.627 110 A CB -0.647 17.602 19.000 -1.252 0.000 0.818 110 A HN 0.406 nan 8.150 nan 0.000 0.445 111 A N -2.318 120.226 122.820 -0.460 0.000 2.119 111 A HA -0.056 4.264 4.320 0.000 0.000 0.217 111 A C 1.873 179.135 177.584 -0.537 0.000 1.153 111 A CA 1.280 53.050 52.037 -0.444 0.000 0.692 111 A CB -0.547 18.173 19.000 -0.467 0.000 0.799 111 A HN 0.668 nan 8.150 nan 0.000 0.458 112 H N -1.791 117.057 119.070 -0.370 0.000 2.885 112 H HA 0.323 4.879 4.556 0.000 0.000 0.260 112 H C -0.098 175.116 175.328 -0.191 0.000 0.985 112 H CA 0.253 56.098 56.048 -0.338 0.000 1.210 112 H CB 0.497 29.854 29.762 -0.676 0.000 1.466 112 H HN 0.295 nan 8.280 nan 0.000 0.493 113 L N 3.364 124.551 121.223 -0.060 0.000 2.825 113 L HA 0.182 4.522 4.340 0.000 0.000 0.236 113 L C -1.507 175.383 176.870 0.033 0.000 1.301 113 L CA -1.371 53.478 54.840 0.015 0.000 0.977 113 L CB 1.292 43.396 42.059 0.075 0.000 1.300 113 L HN -0.034 nan 8.230 nan 0.000 0.486 114 P HA -0.242 nan 4.420 nan 0.000 0.215 114 P C 1.393 178.730 177.300 0.062 0.000 1.157 114 P CA 1.612 64.723 63.100 0.018 0.000 0.874 114 P CB 0.462 32.157 31.700 -0.007 0.000 0.790 115 A N -0.204 122.648 122.820 0.054 0.000 1.930 115 A HA -0.129 4.191 4.320 0.000 0.000 0.215 115 A C 2.085 179.716 177.584 0.078 0.000 1.176 115 A CA 1.454 53.525 52.037 0.056 0.000 0.632 115 A CB -0.936 18.088 19.000 0.040 0.000 0.819 115 A HN 0.107 nan 8.150 nan 0.000 0.445 116 E N -1.232 119.028 120.200 0.101 0.000 2.230 116 E HA 0.068 4.418 4.350 0.000 0.000 0.192 116 E C 0.331 177.023 176.600 0.153 0.000 0.987 116 E CA 0.152 56.619 56.400 0.111 0.000 0.841 116 E CB -0.180 29.590 29.700 0.116 0.000 0.783 116 E HN 0.523 nan 8.360 nan 0.000 0.481 117 F N 2.697 122.660 119.950 0.022 0.000 2.666 117 F HA 0.100 4.627 4.527 0.000 0.000 0.362 117 F C 0.349 176.178 175.800 0.048 0.000 1.190 117 F CA -0.454 57.561 58.000 0.025 0.000 1.328 117 F CB -0.668 38.321 39.000 -0.018 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.501 115.016 114.554 -0.065 0.000 2.766 118 T HA 0.215 4.565 4.350 0.000 0.000 0.295 118 T C -1.507 173.100 174.700 -0.154 0.000 1.024 118 T CA -1.464 60.598 62.100 -0.064 0.000 1.018 118 T CB 1.040 69.890 68.868 -0.030 0.000 1.002 118 T HN 0.095 nan 8.240 nan 0.000 0.532 119 P HA -0.077 nan 4.420 nan 0.000 0.216 119 P C 1.679 178.907 177.300 -0.121 0.000 1.153 119 P CA 1.669 64.712 63.100 -0.095 0.000 0.858 119 P CB -0.338 31.328 31.700 -0.057 0.000 0.789 120 A N -0.862 121.906 122.820 -0.086 0.000 1.930 120 A HA -0.134 4.187 4.320 0.000 0.000 0.217 120 A C 2.324 179.865 177.584 -0.072 0.000 1.175 120 A CA 1.637 53.632 52.037 -0.070 0.000 0.627 120 A CB -1.612 17.362 19.000 -0.043 0.000 0.815 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.530 119.327 119.914 -0.094 0.000 2.427 121 V HA -0.267 3.853 4.120 0.000 0.000 0.248 121 V C 2.375 178.397 176.094 -0.121 0.000 1.051 121 V CA 2.146 64.396 62.300 -0.084 0.000 1.048 121 V CB -1.025 30.758 31.823 -0.066 0.000 0.666 121 V HN 0.863 nan 8.190 nan 0.000 0.456 122 H N 0.372 119.151 119.070 -0.486 0.000 2.319 122 H HA -0.210 4.346 4.556 0.000 0.000 0.299 122 H C 2.259 177.492 175.328 -0.159 0.000 1.092 122 H CA 1.557 57.274 56.048 -0.553 0.000 1.302 122 H CB 0.085 29.372 29.762 -0.790 0.000 1.373 122 H HN 0.414 nan 8.280 nan 0.000 0.497 123 A N 0.140 122.927 122.820 -0.055 0.000 1.902 123 A HA -0.174 4.146 4.320 0.000 0.000 0.217 123 A C 2.598 180.198 177.584 0.027 0.000 1.181 123 A CA 1.844 53.849 52.037 -0.053 0.000 0.623 123 A CB -0.779 18.167 19.000 -0.090 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.250 115.465 115.700 0.025 0.000 2.383 124 S HA -0.048 4.422 4.470 0.000 0.000 0.227 124 S C 1.800 176.472 174.600 0.120 0.000 1.026 124 S CA 1.308 59.540 58.200 0.053 0.000 0.981 124 S CB -0.403 62.812 63.200 0.024 0.000 0.818 124 S HN 0.494 nan 8.310 nan 0.000 0.472 125 L N 1.068 122.378 121.223 0.146 0.000 2.093 125 L HA -0.132 4.208 4.340 0.000 0.000 0.208 125 L C 2.351 179.379 176.870 0.264 0.000 1.085 125 L CA 1.284 56.268 54.840 0.240 0.000 0.755 125 L CB -0.473 41.752 42.059 0.277 0.000 0.904 125 L HN 0.242 nan 8.230 nan 0.000 0.435 126 D N 0.147 120.682 120.400 0.225 0.000 2.144 126 D HA -0.181 4.459 4.640 0.000 0.000 0.199 126 D C 2.163 178.536 176.300 0.121 0.000 0.984 126 D CA 1.273 55.386 54.000 0.189 0.000 0.834 126 D CB 0.188 41.104 40.800 0.194 0.000 0.955 126 D HN 0.091 nan 8.370 nan 0.000 0.465 127 K N -0.877 119.588 120.400 0.110 0.000 2.097 127 K HA -0.116 4.204 4.320 0.000 0.000 0.206 127 K C 2.013 178.669 176.600 0.093 0.000 1.049 127 K CA 0.846 57.179 56.287 0.076 0.000 0.933 127 K CB -0.300 32.240 32.500 0.067 0.000 0.717 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 F N 1.815 121.765 119.950 -0.001 0.000 2.102 128 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 128 F C 1.656 177.434 175.800 -0.036 0.000 1.105 128 F CA 1.316 59.300 58.000 -0.026 0.000 1.239 128 F CB -0.249 38.731 39.000 -0.034 0.000 0.991 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N -0.016 121.127 121.223 -0.133 0.000 2.141 129 L HA -0.134 4.206 4.340 0.000 0.000 0.209 129 L C 2.763 179.514 176.870 -0.197 0.000 1.094 129 L CA 0.935 55.622 54.840 -0.256 0.000 0.763 129 L CB -1.170 40.874 42.059 -0.024 0.000 0.908 129 L HN 0.270 nan 8.230 nan 0.000 0.437 130 A N -0.588 122.167 122.820 -0.107 0.000 1.933 130 A HA -0.173 4.147 4.320 0.000 0.000 0.218 130 A C 2.518 180.005 177.584 -0.161 0.000 1.175 130 A CA 2.017 53.992 52.037 -0.103 0.000 0.628 130 A CB -0.470 18.498 19.000 -0.053 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 S N -0.475 115.116 115.700 -0.182 0.000 2.368 131 S HA -0.097 4.373 4.470 0.000 0.000 0.224 131 S C 1.885 176.326 174.600 -0.266 0.000 1.029 131 S CA 1.252 59.340 58.200 -0.188 0.000 0.988 131 S CB -0.392 62.732 63.200 -0.127 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.804 121.476 119.914 -0.403 0.000 2.332 132 V HA -0.182 3.938 4.120 0.000 0.000 0.248 132 V C 2.424 178.332 176.094 -0.311 0.000 1.055 132 V CA 1.941 64.006 62.300 -0.392 0.000 1.038 132 V CB -0.918 30.586 31.823 -0.532 0.000 0.651 132 V HN 0.427 nan 8.190 nan 0.000 0.450 133 S N -0.562 114.965 115.700 -0.290 0.000 2.382 133 S HA -0.200 4.270 4.470 0.000 0.000 0.228 133 S C 2.085 176.397 174.600 -0.479 0.000 1.027 133 S CA 1.902 59.878 58.200 -0.373 0.000 0.991 133 S CB -0.403 62.670 63.200 -0.212 0.000 0.823 133 S HN 0.683 nan 8.310 nan 0.000 0.469 134 T N 2.018 116.377 114.554 -0.324 0.000 2.746 134 T HA -0.057 4.293 4.350 0.000 0.000 0.267 134 T C 1.927 176.462 174.700 -0.275 0.000 1.039 134 T CA 1.201 63.131 62.100 -0.284 0.000 1.142 134 T CB -0.375 68.379 68.868 -0.190 0.000 0.866 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 V N 1.462 121.231 119.914 -0.241 0.000 2.343 135 V HA -0.084 4.036 4.120 0.000 0.000 0.247 135 V C 2.403 178.365 176.094 -0.219 0.000 1.051 135 V CA 1.412 63.600 62.300 -0.188 0.000 1.036 135 V CB -0.598 31.136 31.823 -0.149 0.000 0.654 135 V HN 0.453 nan 8.190 nan 0.000 0.451 136 L N 0.578 121.605 121.223 -0.327 0.000 2.362 136 L HA -0.085 4.255 4.340 0.000 0.000 0.219 136 L C 2.177 178.818 176.870 -0.382 0.000 1.134 136 L CA 1.714 56.346 54.840 -0.348 0.000 0.807 136 L CB -0.638 41.133 42.059 -0.479 0.000 0.927 136 L HN 0.578 nan 8.230 nan 0.000 0.447 137 T N -5.487 108.733 114.554 -0.556 0.000 3.092 137 T HA 0.041 4.391 4.350 0.000 0.000 0.258 137 T C 1.689 176.220 174.700 -0.281 0.000 1.031 137 T CA 0.360 62.062 62.100 -0.662 0.000 0.925 137 T CB 0.144 68.392 68.868 -1.033 0.000 1.036 137 T HN 0.280 nan 8.240 nan 0.000 0.544 138 S N 1.782 117.386 115.700 -0.161 0.000 2.474 138 S HA 0.044 4.514 4.470 0.000 0.000 0.235 138 S C 1.542 176.143 174.600 0.002 0.000 0.997 138 S CA 0.254 58.403 58.200 -0.086 0.000 0.949 138 S CB -0.412 62.740 63.200 -0.081 0.000 0.766 138 S HN 0.543 nan 8.310 nan 0.000 0.517 139 K N -0.413 120.022 120.400 0.059 0.000 2.399 139 K HA 0.288 4.608 4.320 0.000 0.000 0.204 139 K C 0.432 177.065 176.600 0.055 0.000 1.023 139 K CA -0.217 56.105 56.287 0.058 0.000 1.127 139 K CB 0.001 32.520 32.500 0.031 0.000 0.856 139 K HN 0.425 nan 8.250 nan 0.000 0.514 140 Y N 1.827 122.052 120.300 -0.125 0.000 2.352 140 Y HA -0.191 4.359 4.550 0.000 0.000 0.292 140 Y C 1.115 176.996 175.900 -0.032 0.000 1.136 140 Y CA 0.655 58.688 58.100 -0.112 0.000 1.227 140 Y CB 0.346 38.756 38.460 -0.084 0.000 0.991 140 Y HN 0.127 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.583 120.500 0.138 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.098 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535