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 3ia3_1_D DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.027 0.000 1.165 2 L CA 0.000 54.859 54.840 0.031 0.000 0.813 2 L CB 0.000 42.091 42.059 0.053 0.000 0.961 3 S N 3.670 119.384 115.700 0.022 0.000 2.603 3 S HA 0.572 5.042 4.470 0.000 0.000 0.268 3 S C -2.043 172.565 174.600 0.014 0.000 1.317 3 S CA -0.737 57.472 58.200 0.016 0.000 1.012 3 S CB 1.108 64.315 63.200 0.012 0.000 0.926 3 S HN 0.583 nan 8.310 nan 0.000 0.539 4 P HA 0.076 nan 4.420 nan 0.000 0.226 4 P C 1.170 178.470 177.300 0.000 0.000 1.153 4 P CA 1.231 64.333 63.100 0.004 0.000 0.777 4 P CB -0.097 31.604 31.700 0.002 0.000 0.794 5 A N -0.336 122.485 122.820 0.002 0.000 1.855 5 A HA -0.140 4.181 4.320 0.000 0.000 0.213 5 A C 2.091 179.675 177.584 0.001 0.000 1.195 5 A CA 1.326 53.363 52.037 0.000 0.000 0.610 5 A CB -1.268 17.733 19.000 0.002 0.000 0.837 5 A HN 0.033 nan 8.150 nan 0.000 0.444 6 D N -0.230 120.175 120.400 0.008 0.000 2.315 6 D HA -0.124 4.516 4.640 0.000 0.000 0.211 6 D C 1.714 178.020 176.300 0.009 0.000 0.977 6 D CA 1.096 55.105 54.000 0.015 0.000 0.894 6 D CB -0.002 40.815 40.800 0.029 0.000 0.910 6 D HN 0.506 nan 8.370 nan 0.000 0.490 7 K N -0.426 119.974 120.400 0.000 0.000 2.166 7 K HA -0.014 4.306 4.320 0.000 0.000 0.201 7 K C 2.104 178.681 176.600 -0.039 0.000 1.052 7 K CA 0.901 57.176 56.287 -0.020 0.000 0.969 7 K CB 0.211 32.705 32.500 -0.011 0.000 0.761 7 K HN 0.104 nan 8.250 nan 0.000 0.459 8 T N 0.322 114.861 114.554 -0.025 0.000 2.942 8 T HA -0.008 4.342 4.350 0.000 0.000 0.265 8 T C 1.565 176.250 174.700 -0.024 0.000 1.062 8 T CA 0.647 62.731 62.100 -0.027 0.000 1.139 8 T CB -0.138 68.719 68.868 -0.018 0.000 0.883 8 T HN 0.042 nan 8.240 nan 0.000 0.468 9 N N 1.717 120.406 118.700 -0.019 0.000 2.022 9 N HA -0.053 4.687 4.740 0.000 0.000 0.194 9 N C 2.126 177.626 175.510 -0.016 0.000 1.057 9 N CA 1.156 54.198 53.050 -0.014 0.000 0.849 9 N CB -1.004 37.479 38.487 -0.007 0.000 1.044 9 N HN 0.196 nan 8.380 nan 0.000 0.424 10 V N 2.161 122.057 119.914 -0.030 0.000 2.317 10 V HA -0.257 3.863 4.120 0.000 0.000 0.251 10 V C 2.382 178.440 176.094 -0.060 0.000 1.065 10 V CA 1.581 63.847 62.300 -0.056 0.000 1.049 10 V CB -0.486 31.246 31.823 -0.151 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.450 11 K N -0.400 119.949 120.400 -0.085 0.000 2.089 11 K HA -0.247 4.073 4.320 0.000 0.000 0.210 11 K C 2.180 178.787 176.600 0.012 0.000 1.048 11 K CA 1.794 58.046 56.287 -0.057 0.000 0.926 11 K CB -0.310 32.151 32.500 -0.064 0.000 0.714 11 K HN 0.543 nan 8.250 nan 0.000 0.448 12 A N 0.642 123.467 122.820 0.008 0.000 1.911 12 A HA 0.099 4.419 4.320 0.000 0.000 0.212 12 A C 2.263 179.868 177.584 0.035 0.000 1.189 12 A CA 1.151 53.196 52.037 0.013 0.000 0.639 12 A CB -0.402 18.596 19.000 -0.003 0.000 0.839 12 A HN 0.305 nan 8.150 nan 0.000 0.449 13 A N -1.175 121.674 122.820 0.049 0.000 1.958 13 A HA -0.251 4.069 4.320 0.000 0.000 0.221 13 A C 2.095 179.774 177.584 0.159 0.000 1.178 13 A CA 1.518 53.599 52.037 0.073 0.000 0.642 13 A CB -0.900 18.141 19.000 0.067 0.000 0.816 13 A HN 0.860 nan 8.150 nan 0.000 0.453 14 W N 0.358 121.639 121.300 -0.031 0.000 2.658 14 W HA 0.006 4.665 4.660 -0.002 0.000 0.263 14 W C 1.948 178.458 176.519 -0.014 0.000 1.274 14 W CA 0.761 58.100 57.345 -0.010 0.000 1.343 14 W CB -0.080 29.346 29.460 -0.057 0.000 1.106 14 W HN 0.404 nan 8.180 nan 0.000 0.615 15 G N 1.474 110.267 108.800 -0.012 0.000 2.421 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 15 G C 1.567 176.366 174.900 -0.170 0.000 1.171 15 G CA 0.975 46.013 45.100 -0.103 0.000 0.775 15 G HN 0.178 nan 8.290 nan 0.000 0.543 16 K N -0.021 120.313 120.400 -0.109 0.000 1.967 16 K HA 0.021 4.341 4.320 0.000 0.000 0.212 16 K C 2.430 178.949 176.600 -0.135 0.000 1.044 16 K CA 1.180 57.411 56.287 -0.092 0.000 0.942 16 K CB -0.804 31.678 32.500 -0.029 0.000 0.726 16 K HN 0.140 nan 8.250 nan 0.000 0.440 17 V N 1.195 121.052 119.914 -0.095 0.000 2.913 17 V HA -0.095 4.025 4.120 0.000 0.000 0.260 17 V C 1.872 177.755 176.094 -0.350 0.000 1.098 17 V CA 1.837 64.100 62.300 -0.062 0.000 1.121 17 V CB -0.343 31.615 31.823 0.226 0.000 0.714 17 V HN 0.559 nan 8.190 nan 0.000 0.487 18 G N -1.129 107.193 108.800 -0.797 0.000 3.337 18 G HA2 0.300 4.261 3.960 0.000 0.000 0.246 18 G HA3 0.300 4.261 3.960 0.000 0.000 0.246 18 G C 1.410 175.823 174.900 -0.813 0.000 1.131 18 G CA 0.609 44.894 45.100 -1.359 0.000 0.773 18 G HN 0.483 nan 8.290 nan 0.000 0.544 19 A N 0.596 123.065 122.820 -0.586 0.000 1.902 19 A HA -0.060 4.260 4.320 0.000 0.000 0.217 19 A C 1.876 179.154 177.584 -0.510 0.000 1.181 19 A CA 1.079 52.787 52.037 -0.548 0.000 0.623 19 A CB -0.362 18.242 19.000 -0.660 0.000 0.818 19 A HN 0.400 nan 8.150 nan 0.000 0.443 20 H N -1.035 117.904 119.070 -0.219 0.000 2.549 20 H HA 0.436 4.992 4.556 0.000 0.000 0.279 20 H C 2.080 177.158 175.328 -0.417 0.000 1.018 20 H CA 0.358 56.221 56.048 -0.309 0.000 1.175 20 H CB -0.403 29.158 29.762 -0.335 0.000 1.485 20 H HN 0.516 nan 8.280 nan 0.000 0.543 21 A N 0.992 123.730 122.820 -0.136 0.000 1.971 21 A HA -0.190 4.130 4.320 0.000 0.000 0.222 21 A C 2.676 180.239 177.584 -0.035 0.000 1.182 21 A CA 1.833 53.884 52.037 0.022 0.000 0.649 21 A CB -1.077 18.035 19.000 0.187 0.000 0.818 21 A HN 0.467 nan 8.150 nan 0.000 0.458 22 G N -1.066 107.687 108.800 -0.078 0.000 2.598 22 G HA2 -0.018 3.942 3.960 0.000 0.000 0.215 22 G HA3 -0.018 3.942 3.960 0.000 0.000 0.215 22 G C 1.202 176.006 174.900 -0.160 0.000 1.131 22 G CA 0.793 45.847 45.100 -0.078 0.000 0.785 22 G HN 0.722 nan 8.290 nan 0.000 0.539 23 E N -0.656 119.333 120.200 -0.353 0.000 2.400 23 E HA 0.053 4.404 4.350 0.000 0.000 0.195 23 E C 0.501 176.896 176.600 -0.341 0.000 1.012 23 E CA 0.031 56.196 56.400 -0.391 0.000 0.875 23 E CB 0.107 29.478 29.700 -0.548 0.000 0.859 23 E HN 0.524 nan 8.360 nan 0.000 0.498 24 Y N 0.541 120.785 120.300 -0.092 0.000 2.537 24 Y HA 0.260 4.810 4.550 -0.000 0.000 0.303 24 Y C 1.774 177.647 175.900 -0.046 0.000 1.176 24 Y CA -0.366 57.672 58.100 -0.104 0.000 1.273 24 Y CB -0.483 37.888 38.460 -0.149 0.000 1.110 24 Y HN 0.008 nan 8.280 nan 0.000 0.518 25 G N 0.769 109.602 108.800 0.055 0.000 2.575 25 G HA2 -0.270 3.691 3.960 0.000 0.000 0.215 25 G HA3 -0.270 3.691 3.960 0.000 0.000 0.215 25 G C 2.002 176.925 174.900 0.038 0.000 1.262 25 G CA 1.238 46.362 45.100 0.039 0.000 0.807 25 G HN 0.435 nan 8.290 nan 0.000 0.567 26 A N 0.726 123.558 122.820 0.020 0.000 1.909 26 A HA -0.283 4.038 4.320 0.000 0.000 0.221 26 A C 2.164 179.782 177.584 0.057 0.000 1.223 26 A CA 2.649 54.704 52.037 0.031 0.000 0.658 26 A CB -0.934 18.088 19.000 0.037 0.000 0.831 26 A HN 0.585 nan 8.150 nan 0.000 0.462 27 E N -0.634 119.614 120.200 0.080 0.000 2.013 27 E HA -0.192 4.158 4.350 0.000 0.000 0.202 27 E C 2.243 178.871 176.600 0.048 0.000 1.018 27 E CA 1.519 57.966 56.400 0.078 0.000 0.834 27 E CB -0.383 29.380 29.700 0.104 0.000 0.770 27 E HN 0.560 nan 8.360 nan 0.000 0.459 28 A N 1.545 124.390 122.820 0.041 0.000 1.948 28 A HA -0.217 4.103 4.320 0.000 0.000 0.220 28 A C 2.289 179.855 177.584 -0.030 0.000 1.177 28 A CA 1.466 53.508 52.037 0.009 0.000 0.636 28 A CB -0.805 18.206 19.000 0.018 0.000 0.815 28 A HN 0.491 nan 8.150 nan 0.000 0.449 29 L N -0.786 120.413 121.223 -0.041 0.000 2.046 29 L HA -0.156 4.184 4.340 0.000 0.000 0.208 29 L C 2.481 179.216 176.870 -0.225 0.000 1.077 29 L CA 2.021 56.751 54.840 -0.183 0.000 0.747 29 L CB -0.607 41.400 42.059 -0.087 0.000 0.896 29 L HN 0.403 nan 8.230 nan 0.000 0.432 30 E N -0.159 120.059 120.200 0.029 0.000 2.077 30 E HA -0.249 4.101 4.350 0.000 0.000 0.193 30 E C 2.153 178.820 176.600 0.111 0.000 0.989 30 E CA 0.875 57.380 56.400 0.174 0.000 0.800 30 E CB -0.221 29.560 29.700 0.135 0.000 0.746 30 E HN 0.416 nan 8.360 nan 0.000 0.452 31 R N 0.211 120.736 120.500 0.041 0.000 2.152 31 R HA -0.016 4.324 4.340 0.000 0.000 0.232 31 R C 2.309 178.650 176.300 0.068 0.000 1.117 31 R CA 1.040 57.162 56.100 0.037 0.000 0.981 31 R CB -0.120 30.185 30.300 0.009 0.000 0.870 31 R HN 0.153 nan 8.270 nan 0.000 0.451 32 M N -0.556 119.057 119.600 0.023 0.000 2.419 32 M HA -0.045 4.435 4.480 0.000 0.000 0.264 32 M C 0.633 177.015 176.300 0.138 0.000 1.082 32 M CA 1.255 56.629 55.300 0.123 0.000 1.119 32 M CB 0.181 32.734 32.600 -0.078 0.000 1.398 32 M HN 0.064 nan 8.290 nan 0.000 0.453 33 F N 0.549 120.546 119.950 0.078 0.000 2.367 33 F HA -0.006 4.522 4.527 0.001 0.000 0.298 33 F C 1.852 177.670 175.800 0.029 0.000 1.094 33 F CA 0.976 58.996 58.000 0.034 0.000 1.409 33 F CB -0.491 38.481 39.000 -0.047 0.000 1.064 33 F HN 0.113 nan 8.300 nan 0.000 0.528 34 L N -1.706 119.629 121.223 0.186 0.000 2.102 34 L HA -0.078 4.262 4.340 0.000 0.000 0.202 34 L C 2.332 179.180 176.870 -0.037 0.000 1.076 34 L CA 0.929 55.809 54.840 0.067 0.000 0.761 34 L CB -0.957 41.121 42.059 0.033 0.000 0.921 34 L HN -0.078 nan 8.230 nan 0.000 0.444 35 S N -0.386 115.239 115.700 -0.125 0.000 2.423 35 S HA -0.011 4.459 4.470 0.000 0.000 0.231 35 S C 0.328 174.410 174.600 -0.862 0.000 1.014 35 S CA 1.051 58.947 58.200 -0.507 0.000 0.965 35 S CB -0.058 62.763 63.200 -0.631 0.000 0.785 35 S HN 0.222 nan 8.310 nan 0.000 0.495 36 F N 0.042 120.043 119.950 0.086 0.000 2.769 36 F HA 0.386 4.913 4.527 -0.001 0.000 0.358 36 F C -2.357 173.514 175.800 0.119 0.000 1.285 36 F CA -2.254 55.800 58.000 0.089 0.000 1.199 36 F CB 1.036 40.085 39.000 0.083 0.000 1.558 36 F HN -0.100 nan 8.300 nan 0.000 0.583 37 P HA -0.194 nan 4.420 nan 0.000 0.218 37 P C 1.565 178.974 177.300 0.181 0.000 1.146 37 P CA 1.892 65.087 63.100 0.158 0.000 0.820 37 P CB -0.018 31.730 31.700 0.079 0.000 0.778 38 T N -3.908 110.765 114.554 0.198 0.000 2.995 38 T HA -0.102 4.248 4.350 0.000 0.000 0.269 38 T C 1.531 176.374 174.700 0.238 0.000 1.091 38 T CA 1.625 63.835 62.100 0.183 0.000 1.128 38 T CB -1.521 67.448 68.868 0.167 0.000 0.891 38 T HN 0.236 nan 8.240 nan 0.000 0.492 39 T N -0.795 113.940 114.554 0.302 0.000 3.160 39 T HA 0.211 4.561 4.350 0.000 0.000 0.257 39 T C 1.492 176.507 174.700 0.525 0.000 1.147 39 T CA 0.381 62.691 62.100 0.351 0.000 1.064 39 T CB -0.083 68.939 68.868 0.256 0.000 0.949 39 T HN 0.450 nan 8.240 nan 0.000 0.526 40 K N 0.561 121.220 120.400 0.432 0.000 2.399 40 K HA 0.090 4.411 4.320 0.000 0.000 0.196 40 K C 1.906 178.579 176.600 0.122 0.000 1.117 40 K CA 0.383 56.835 56.287 0.275 0.000 0.965 40 K CB 0.041 32.497 32.500 -0.072 0.000 0.983 40 K HN 0.196 nan 8.250 nan 0.000 0.531 41 T N 0.614 115.224 114.554 0.094 0.000 2.755 41 T HA -0.209 4.141 4.350 0.000 0.000 0.266 41 T C 0.845 175.451 174.700 -0.156 0.000 1.041 41 T CA 1.700 63.776 62.100 -0.041 0.000 1.147 41 T CB -0.243 68.603 68.868 -0.038 0.000 0.847 41 T HN 0.290 nan 8.240 nan 0.000 0.478 42 Y N -1.660 118.726 120.300 0.143 0.000 2.844 42 Y HA 0.464 5.014 4.550 -0.000 0.000 0.130 42 Y C 0.040 176.077 175.900 0.229 0.000 0.874 42 Y CA -1.203 56.971 58.100 0.124 0.000 1.804 42 Y CB 0.560 39.069 38.460 0.083 0.000 1.191 42 Y HN -0.055 nan 8.280 nan 0.000 0.336 43 F N 1.951 122.069 119.950 0.280 0.000 2.659 43 F HA -0.125 4.402 4.527 -0.000 0.000 0.368 43 F C -2.213 173.546 175.800 -0.069 0.000 1.083 43 F CA -0.677 57.419 58.000 0.161 0.000 1.195 43 F CB -0.319 38.895 39.000 0.356 0.000 1.616 43 F HN 0.087 nan 8.300 nan 0.000 0.801 44 P HA -0.087 nan 4.420 nan 0.000 0.242 44 P C 0.387 177.339 177.300 -0.580 0.000 1.197 44 P CA 1.076 63.900 63.100 -0.461 0.000 0.765 44 P CB 0.007 31.418 31.700 -0.481 0.000 0.936 45 H N -0.833 117.951 119.070 -0.477 0.000 2.544 45 H HA 0.114 4.670 4.556 0.000 0.000 0.365 45 H C 1.053 176.241 175.328 -0.234 0.000 1.268 45 H CA -0.421 55.249 56.048 -0.630 0.000 1.400 45 H CB -0.015 28.921 29.762 -1.377 0.000 1.538 45 H HN -0.121 nan 8.280 nan 0.000 0.597 46 F N -1.534 118.519 119.950 0.172 0.000 2.993 46 F HA -0.299 4.228 4.527 0.000 0.000 0.323 46 F C 0.891 176.780 175.800 0.149 0.000 0.708 46 F CA 1.247 59.351 58.000 0.173 0.000 1.007 46 F CB -2.613 36.538 39.000 0.250 0.000 1.432 46 F HN 0.745 nan 8.300 nan 0.000 0.336 47 D N 0.148 120.693 120.400 0.241 0.000 2.810 47 D HA -0.227 4.413 4.640 0.000 0.000 0.224 47 D C 0.889 177.319 176.300 0.217 0.000 1.222 47 D CA 0.947 55.036 54.000 0.149 0.000 0.698 47 D CB -0.775 40.060 40.800 0.059 0.000 0.961 47 D HN 0.483 nan 8.370 nan 0.000 0.403 48 L N 0.608 121.993 121.223 0.270 0.000 2.012 48 L HA -0.238 4.102 4.340 0.000 0.000 0.210 48 L C 2.767 179.753 176.870 0.194 0.000 1.073 48 L CA 1.602 56.593 54.840 0.251 0.000 0.748 48 L CB -0.839 41.375 42.059 0.258 0.000 0.891 48 L HN 0.482 nan 8.230 nan 0.000 0.431 49 S N -1.370 114.444 115.700 0.190 0.000 2.440 49 S HA -0.254 4.216 4.470 0.000 0.000 0.240 49 S C 1.484 176.223 174.600 0.231 0.000 1.014 49 S CA 1.457 59.770 58.200 0.189 0.000 0.980 49 S CB -0.588 62.737 63.200 0.208 0.000 0.775 49 S HN 0.511 nan 8.310 nan 0.000 0.499 50 H N 1.331 120.440 119.070 0.066 0.000 2.549 50 H HA 0.552 5.108 4.556 0.000 0.000 0.279 50 H C 0.972 176.335 175.328 0.058 0.000 1.018 50 H CA 0.204 56.286 56.048 0.056 0.000 1.175 50 H CB 0.543 30.339 29.762 0.057 0.000 1.485 50 H HN 0.660 nan 8.280 nan 0.000 0.543 51 G N -0.657 108.237 108.800 0.157 0.000 2.379 51 G HA2 -0.072 3.888 3.960 0.000 0.000 0.609 51 G HA3 -0.072 3.888 3.960 0.000 0.000 0.609 51 G C 0.374 175.341 174.900 0.111 0.000 1.484 51 G CA -0.344 44.821 45.100 0.109 0.000 0.921 51 G HN 0.181 nan 8.290 nan 0.000 0.658 52 S N -0.210 115.537 115.700 0.078 0.000 2.851 52 S HA 0.412 4.882 4.470 0.000 0.000 0.227 52 S C 2.041 176.666 174.600 0.041 0.000 0.958 52 S CA 1.176 59.412 58.200 0.061 0.000 0.990 52 S CB 0.491 63.718 63.200 0.045 0.000 0.790 52 S HN 1.914 nan 8.310 nan 0.000 0.509 53 A N 2.378 125.232 122.820 0.058 0.000 1.832 53 A HA -0.099 4.221 4.320 0.000 0.000 0.214 53 A C 2.366 179.971 177.584 0.036 0.000 1.200 53 A CA 1.213 53.278 52.037 0.046 0.000 0.610 53 A CB -0.738 18.300 19.000 0.062 0.000 0.842 53 A HN 0.569 nan 8.150 nan 0.000 0.444 54 Q N -0.809 119.032 119.800 0.067 0.000 2.124 54 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 54 Q C 2.088 178.022 176.000 -0.111 0.000 0.977 54 Q CA 1.492 57.338 55.803 0.072 0.000 0.850 54 Q CB -0.347 28.519 28.738 0.214 0.000 0.901 54 Q HN 0.506 nan 8.270 nan 0.000 0.429 55 V N 0.537 120.332 119.914 -0.199 0.000 2.719 55 V HA -0.185 3.935 4.120 0.000 0.000 0.252 55 V C 1.942 177.898 176.094 -0.231 0.000 1.065 55 V CA 1.574 63.577 62.300 -0.495 0.000 1.086 55 V CB -0.111 31.546 31.823 -0.276 0.000 0.700 55 V HN 0.201 nan 8.190 nan 0.000 0.467 56 K N -0.265 120.078 120.400 -0.096 0.000 2.103 56 K HA 0.017 4.337 4.320 0.000 0.000 0.204 56 K C 2.068 178.640 176.600 -0.047 0.000 1.052 56 K CA 1.162 57.418 56.287 -0.053 0.000 0.945 56 K CB -0.533 31.952 32.500 -0.025 0.000 0.722 56 K HN 0.588 nan 8.250 nan 0.000 0.443 57 G N 0.227 109.006 108.800 -0.035 0.000 2.421 57 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 57 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 57 G C 1.349 176.241 174.900 -0.014 0.000 1.171 57 G CA 0.918 46.011 45.100 -0.013 0.000 0.775 57 G HN 0.398 nan 8.290 nan 0.000 0.543 58 H N 1.584 120.577 119.070 -0.129 0.000 2.426 58 H HA -0.121 4.435 4.556 0.000 0.000 0.298 58 H C 2.633 177.917 175.328 -0.074 0.000 1.107 58 H CA 1.757 57.743 56.048 -0.104 0.000 1.298 58 H CB -0.553 29.030 29.762 -0.300 0.000 1.377 58 H HN 0.300 nan 8.280 nan 0.000 0.519 59 G N 1.364 110.136 108.800 -0.046 0.000 2.459 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 59 G C 1.910 176.762 174.900 -0.079 0.000 1.183 59 G CA 0.563 45.636 45.100 -0.044 0.000 0.776 59 G HN 0.263 nan 8.290 nan 0.000 0.552 60 K N 0.770 121.129 120.400 -0.068 0.000 2.009 60 K HA -0.056 4.264 4.320 0.000 0.000 0.210 60 K C 2.538 179.102 176.600 -0.060 0.000 1.049 60 K CA 1.142 57.400 56.287 -0.048 0.000 0.929 60 K CB -0.441 32.038 32.500 -0.035 0.000 0.714 60 K HN 0.303 nan 8.250 nan 0.000 0.440 61 K N 0.546 120.883 120.400 -0.105 0.000 2.160 61 K HA -0.134 4.186 4.320 0.000 0.000 0.206 61 K C 2.111 178.624 176.600 -0.145 0.000 1.047 61 K CA 1.227 57.444 56.287 -0.117 0.000 0.930 61 K CB -0.157 32.254 32.500 -0.147 0.000 0.720 61 K HN -0.058 nan 8.250 nan 0.000 0.450 62 V N 0.952 120.732 119.914 -0.225 0.000 2.346 62 V HA -0.171 3.950 4.120 0.000 0.000 0.244 62 V C 2.313 178.385 176.094 -0.035 0.000 1.037 62 V CA 1.891 64.090 62.300 -0.169 0.000 1.029 62 V CB -0.442 31.267 31.823 -0.190 0.000 0.663 62 V HN 0.334 nan 8.190 nan 0.000 0.454 63 A N -0.323 122.519 122.820 0.037 0.000 1.969 63 A HA -0.207 4.113 4.320 0.000 0.000 0.218 63 A C 1.935 179.632 177.584 0.187 0.000 1.169 63 A CA 1.839 53.992 52.037 0.193 0.000 0.635 63 A CB -0.453 18.654 19.000 0.179 0.000 0.810 63 A HN 0.553 nan 8.150 nan 0.000 0.445 64 D N 0.053 120.504 120.400 0.085 0.000 2.137 64 D HA 0.039 4.679 4.640 0.000 0.000 0.202 64 D C 2.278 178.617 176.300 0.064 0.000 0.970 64 D CA 1.298 55.348 54.000 0.082 0.000 0.837 64 D CB -0.442 40.383 40.800 0.042 0.000 0.981 64 D HN 0.390 nan 8.370 nan 0.000 0.475 65 A N 1.065 123.901 122.820 0.027 0.000 1.883 65 A HA -0.150 4.170 4.320 0.000 0.000 0.217 65 A C 2.379 179.966 177.584 0.004 0.000 1.186 65 A CA 1.057 53.105 52.037 0.019 0.000 0.624 65 A CB -0.827 18.179 19.000 0.010 0.000 0.822 65 A HN 0.193 nan 8.150 nan 0.000 0.444 66 L N -1.151 120.038 121.223 -0.056 0.000 2.109 66 L HA -0.126 4.214 4.340 0.000 0.000 0.207 66 L C 2.801 179.489 176.870 -0.304 0.000 1.086 66 L CA 1.591 56.295 54.840 -0.228 0.000 0.760 66 L CB -0.831 40.888 42.059 -0.568 0.000 0.910 66 L HN 0.345 nan 8.230 nan 0.000 0.437 67 T N -0.366 114.179 114.554 -0.015 0.000 2.684 67 T HA -0.230 4.120 4.350 0.000 0.000 0.267 67 T C 1.751 176.507 174.700 0.094 0.000 1.036 67 T CA 1.869 64.105 62.100 0.227 0.000 1.148 67 T CB -0.334 68.755 68.868 0.369 0.000 0.863 67 T HN 0.409 nan 8.240 nan 0.000 0.436 68 N N 1.181 119.934 118.700 0.089 0.000 2.062 68 N HA -0.098 4.642 4.740 0.000 0.000 0.191 68 N C 2.246 177.838 175.510 0.137 0.000 1.042 68 N CA 1.526 54.652 53.050 0.127 0.000 0.845 68 N CB -0.330 38.207 38.487 0.084 0.000 1.024 68 N HN 0.340 nan 8.380 nan 0.000 0.424 69 A N 1.007 123.882 122.820 0.091 0.000 1.986 69 A HA -0.097 4.223 4.320 0.000 0.000 0.220 69 A C 2.538 180.195 177.584 0.121 0.000 1.171 69 A CA 1.530 53.662 52.037 0.158 0.000 0.640 69 A CB -0.805 18.327 19.000 0.219 0.000 0.811 69 A HN 0.271 nan 8.150 nan 0.000 0.451 70 V N -0.654 119.183 119.914 -0.128 0.000 2.346 70 V HA -0.125 3.995 4.120 0.000 0.000 0.244 70 V C 2.957 178.920 176.094 -0.218 0.000 1.037 70 V CA 1.681 63.693 62.300 -0.481 0.000 1.029 70 V CB -0.868 30.563 31.823 -0.654 0.000 0.663 70 V HN 0.601 nan 8.190 nan 0.000 0.454 71 A N -1.659 121.114 122.820 -0.078 0.000 2.186 71 A HA -0.208 4.113 4.320 0.000 0.000 0.219 71 A C 1.634 179.082 177.584 -0.226 0.000 1.159 71 A CA 1.415 53.396 52.037 -0.093 0.000 0.680 71 A CB -0.558 18.430 19.000 -0.020 0.000 0.787 71 A HN 0.746 nan 8.150 nan 0.000 0.467 72 H N -0.877 118.172 119.070 -0.036 0.000 2.510 72 H HA 0.174 4.731 4.556 0.001 0.000 0.266 72 H C 1.624 176.957 175.328 0.008 0.000 1.146 72 H CA 0.606 56.650 56.048 -0.007 0.000 0.993 72 H CB 0.342 30.111 29.762 0.011 0.000 1.727 72 H HN 0.347 nan 8.280 nan 0.000 0.590 73 V N -1.187 118.752 119.914 0.042 0.000 2.324 73 V HA -0.270 3.850 4.120 0.000 0.000 0.250 73 V C 1.948 178.086 176.094 0.072 0.000 1.060 73 V CA 1.861 64.206 62.300 0.074 0.000 1.042 73 V CB -0.097 31.718 31.823 -0.013 0.000 0.650 73 V HN 0.264 nan 8.190 nan 0.000 0.450 74 D N 1.296 121.714 120.400 0.030 0.000 2.088 74 D HA -0.185 4.455 4.640 0.000 0.000 0.191 74 D C 1.995 178.326 176.300 0.052 0.000 0.992 74 D CA 2.189 56.206 54.000 0.028 0.000 0.831 74 D CB -0.369 40.430 40.800 -0.001 0.000 0.973 74 D HN 0.791 nan 8.370 nan 0.000 0.447 75 D N -0.410 120.038 120.400 0.079 0.000 2.271 75 D HA -0.091 4.549 4.640 0.000 0.000 0.206 75 D C 0.893 177.250 176.300 0.095 0.000 0.967 75 D CA 0.415 54.472 54.000 0.094 0.000 0.867 75 D CB -0.218 40.657 40.800 0.125 0.000 0.960 75 D HN 0.220 nan 8.370 nan 0.000 0.509 76 M N 1.218 120.891 119.600 0.121 0.000 2.634 76 M HA 0.263 4.743 4.480 0.000 0.000 0.211 76 M C -2.082 174.267 176.300 0.082 0.000 1.019 76 M CA -1.611 53.733 55.300 0.074 0.000 0.834 76 M CB 2.334 34.954 32.600 0.034 0.000 1.376 76 M HN -0.216 nan 8.290 nan 0.000 0.465 77 P HA -0.081 nan 4.420 nan 0.000 0.226 77 P C 0.225 177.542 177.300 0.029 0.000 1.153 77 P CA 1.275 64.413 63.100 0.063 0.000 0.777 77 P CB 0.204 31.931 31.700 0.045 0.000 0.794 78 N N -0.223 118.484 118.700 0.012 0.000 2.299 78 N HA 0.091 4.831 4.740 0.000 0.000 0.187 78 N C 1.768 177.265 175.510 -0.020 0.000 1.099 78 N CA 0.547 53.587 53.050 -0.018 0.000 0.867 78 N CB -0.247 38.228 38.487 -0.021 0.000 0.974 78 N HN 0.022 nan 8.380 nan 0.000 0.477 79 A N 1.508 124.334 122.820 0.010 0.000 1.944 79 A HA -0.231 4.089 4.320 0.000 0.000 0.222 79 A C 2.115 179.700 177.584 0.002 0.000 1.237 79 A CA 1.624 53.671 52.037 0.017 0.000 0.668 79 A CB -0.708 18.331 19.000 0.065 0.000 0.830 79 A HN 0.233 nan 8.150 nan 0.000 0.471 80 L N -0.921 120.287 121.223 -0.025 0.000 2.102 80 L HA 0.015 4.356 4.340 0.000 0.000 0.202 80 L C 2.781 179.572 176.870 -0.132 0.000 1.076 80 L CA 2.229 57.028 54.840 -0.067 0.000 0.761 80 L CB -0.671 41.281 42.059 -0.178 0.000 0.921 80 L HN 0.462 nan 8.230 nan 0.000 0.444 81 S N -0.450 115.163 115.700 -0.144 0.000 2.374 81 S HA -0.261 4.210 4.470 0.000 0.000 0.227 81 S C 2.194 176.696 174.600 -0.165 0.000 1.037 81 S CA 1.560 59.656 58.200 -0.172 0.000 1.024 81 S CB -0.440 62.688 63.200 -0.120 0.000 0.861 81 S HN 0.517 nan 8.310 nan 0.000 0.456 82 A N 1.191 123.952 122.820 -0.099 0.000 1.908 82 A HA -0.009 4.311 4.320 0.000 0.000 0.218 82 A C 2.202 179.740 177.584 -0.078 0.000 1.181 82 A CA 1.723 53.717 52.037 -0.071 0.000 0.627 82 A CB -0.934 18.046 19.000 -0.033 0.000 0.818 82 A HN 0.572 nan 8.150 nan 0.000 0.445 83 L N -0.165 121.021 121.223 -0.061 0.000 2.017 83 L HA -0.112 4.229 4.340 0.000 0.000 0.208 83 L C 2.714 179.515 176.870 -0.115 0.000 1.073 83 L CA 2.469 57.322 54.840 0.022 0.000 0.745 83 L CB -0.892 41.243 42.059 0.126 0.000 0.894 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 S N -0.801 114.581 115.700 -0.530 0.000 2.365 84 S HA -0.244 4.226 4.470 0.000 0.000 0.225 84 S C 1.753 176.039 174.600 -0.524 0.000 1.039 84 S CA 1.783 59.379 58.200 -1.007 0.000 1.033 84 S CB -0.456 62.162 63.200 -0.970 0.000 0.887 84 S HN 0.578 nan 8.310 nan 0.000 0.447 85 D N 0.914 121.079 120.400 -0.392 0.000 2.104 85 D HA -0.086 4.554 4.640 0.000 0.000 0.194 85 D C 1.916 178.002 176.300 -0.357 0.000 0.994 85 D CA 1.093 54.812 54.000 -0.468 0.000 0.830 85 D CB -0.667 40.001 40.800 -0.220 0.000 0.959 85 D HN 0.389 nan 8.370 nan 0.000 0.452 86 L N 0.368 121.520 121.223 -0.119 0.000 2.012 86 L HA -0.216 4.124 4.340 0.000 0.000 0.210 86 L C 2.079 178.920 176.870 -0.050 0.000 1.073 86 L CA 1.938 56.756 54.840 -0.038 0.000 0.748 86 L CB -0.535 41.533 42.059 0.014 0.000 0.891 86 L HN 0.055 nan 8.230 nan 0.000 0.431 87 H N -0.687 118.317 119.070 -0.109 0.000 2.293 87 H HA -0.050 4.506 4.556 0.001 0.000 0.300 87 H C 2.170 177.429 175.328 -0.115 0.000 1.082 87 H CA 1.792 57.804 56.048 -0.061 0.000 1.308 87 H CB -0.529 29.272 29.762 0.065 0.000 1.375 87 H HN 0.505 nan 8.280 nan 0.000 0.495 88 A N -0.083 122.682 122.820 -0.092 0.000 1.930 88 A HA -0.176 4.144 4.320 0.000 0.000 0.217 88 A C 1.669 179.240 177.584 -0.020 0.000 1.175 88 A CA 1.837 53.793 52.037 -0.136 0.000 0.627 88 A CB -0.514 18.308 19.000 -0.296 0.000 0.815 88 A HN 0.625 nan 8.150 nan 0.000 0.443 89 H N -1.691 117.364 119.070 -0.025 0.000 2.476 89 H HA 0.189 4.745 4.556 0.000 0.000 0.292 89 H C 1.633 176.941 175.328 -0.033 0.000 1.019 89 H CA 0.879 56.908 56.048 -0.031 0.000 1.330 89 H CB 0.304 30.046 29.762 -0.034 0.000 1.451 89 H HN 0.358 nan 8.280 nan 0.000 0.535 90 K N 0.377 120.820 120.400 0.072 0.000 2.399 90 K HA 0.204 4.524 4.320 0.000 0.000 0.196 90 K C 0.917 177.501 176.600 -0.027 0.000 1.103 90 K CA 0.145 56.443 56.287 0.017 0.000 0.986 90 K CB 0.978 33.483 32.500 0.008 0.000 0.952 90 K HN 0.136 nan 8.250 nan 0.000 0.541 91 L N 0.775 121.961 121.223 -0.062 0.000 2.667 91 L HA 0.247 4.588 4.340 0.000 0.000 0.232 91 L C -0.416 176.424 176.870 -0.049 0.000 1.138 91 L CA -0.222 54.558 54.840 -0.100 0.000 0.921 91 L CB -0.060 41.852 42.059 -0.244 0.000 1.180 91 L HN 0.060 nan 8.230 nan 0.000 0.487 92 R N 0.409 120.901 120.500 -0.013 0.000 3.092 92 R HA -0.143 4.197 4.340 0.000 0.000 0.245 92 R C -0.919 175.404 176.300 0.038 0.000 0.881 92 R CA 0.055 56.163 56.100 0.012 0.000 0.614 92 R CB -1.638 28.661 30.300 -0.001 0.000 1.128 92 R HN 0.045 nan 8.270 nan 0.000 0.483 93 V N 1.575 121.487 119.914 -0.002 0.000 2.380 93 V HA 0.079 4.199 4.120 0.000 0.000 0.286 93 V C 0.179 176.289 176.094 0.027 0.000 1.015 93 V CA -0.844 61.434 62.300 -0.037 0.000 0.834 93 V CB 1.651 33.420 31.823 -0.090 0.000 1.009 93 V HN 0.309 nan 8.190 nan 0.000 0.428 94 D N 7.603 128.027 120.400 0.040 0.000 2.570 94 D HA -0.003 4.637 4.640 0.000 0.000 0.243 94 D C -1.464 174.862 176.300 0.044 0.000 1.171 94 D CA -1.033 52.991 54.000 0.040 0.000 0.879 94 D CB 1.724 42.559 40.800 0.059 0.000 1.143 94 D HN 0.247 nan 8.370 nan 0.000 0.511 95 P HA -0.143 nan 4.420 nan 0.000 0.224 95 P C 1.337 178.654 177.300 0.029 0.000 1.142 95 P CA 0.407 63.500 63.100 -0.012 0.000 0.778 95 P CB 0.346 31.987 31.700 -0.099 0.000 0.764 96 V N -0.458 119.468 119.914 0.020 0.000 2.323 96 V HA -0.222 3.898 4.120 0.000 0.000 0.244 96 V C 2.055 178.144 176.094 -0.009 0.000 1.041 96 V CA 1.845 64.142 62.300 -0.005 0.000 1.025 96 V CB -1.185 30.636 31.823 -0.004 0.000 0.656 96 V HN 0.219 nan 8.190 nan 0.000 0.451 97 N N -0.310 118.410 118.700 0.033 0.000 2.120 97 N HA -0.212 4.528 4.740 0.000 0.000 0.188 97 N C 1.908 177.436 175.510 0.029 0.000 1.024 97 N CA 1.483 54.554 53.050 0.035 0.000 0.852 97 N CB -0.263 38.287 38.487 0.105 0.000 1.003 97 N HN 0.436 nan 8.380 nan 0.000 0.424 98 F N 2.518 122.415 119.950 -0.088 0.000 2.126 98 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 98 F C 2.436 178.167 175.800 -0.116 0.000 1.096 98 F CA 1.529 59.450 58.000 -0.133 0.000 1.255 98 F CB -0.106 38.777 39.000 -0.195 0.000 0.997 98 F HN -0.131 nan 8.300 nan 0.000 0.479 99 K N 0.290 120.794 120.400 0.175 0.000 1.984 99 K HA -0.146 4.174 4.320 0.000 0.000 0.209 99 K C 2.170 178.757 176.600 -0.022 0.000 1.046 99 K CA 1.810 58.142 56.287 0.075 0.000 0.934 99 K CB -0.473 32.037 32.500 0.016 0.000 0.717 99 K HN 0.324 nan 8.250 nan 0.000 0.438 100 L N 0.992 122.150 121.223 -0.108 0.000 1.990 100 L HA -0.248 4.092 4.340 0.000 0.000 0.213 100 L C 2.603 179.451 176.870 -0.037 0.000 1.072 100 L CA 1.097 55.830 54.840 -0.178 0.000 0.755 100 L CB -0.682 41.081 42.059 -0.493 0.000 0.889 100 L HN 0.314 nan 8.230 nan 0.000 0.432 101 L N 0.100 121.277 121.223 -0.077 0.000 2.137 101 L HA -0.263 4.077 4.340 0.000 0.000 0.213 101 L C 2.668 179.508 176.870 -0.049 0.000 1.085 101 L CA 2.268 57.071 54.840 -0.063 0.000 0.760 101 L CB -0.440 41.565 42.059 -0.089 0.000 0.893 101 L HN 0.396 nan 8.230 nan 0.000 0.434 102 S N -2.538 113.121 115.700 -0.069 0.000 2.436 102 S HA -0.192 4.278 4.470 0.000 0.000 0.228 102 S C 1.928 176.571 174.600 0.070 0.000 1.014 102 S CA 0.719 58.898 58.200 -0.035 0.000 0.950 102 S CB -0.790 62.367 63.200 -0.071 0.000 0.784 102 S HN 0.748 nan 8.310 nan 0.000 0.504 103 H N 1.425 120.505 119.070 0.017 0.000 2.299 103 H HA 0.032 4.587 4.556 -0.000 0.000 0.302 103 H C 1.921 177.322 175.328 0.121 0.000 1.078 103 H CA 1.827 57.928 56.048 0.089 0.000 1.323 103 H CB -1.030 28.780 29.762 0.080 0.000 1.381 103 H HN 0.412 nan 8.280 nan 0.000 0.498 104 C N 1.150 120.378 119.300 -0.120 0.000 2.422 104 C HA -0.061 4.399 4.460 0.000 0.000 0.279 104 C C 2.930 177.860 174.990 -0.100 0.000 1.305 104 C CA 0.718 59.639 59.018 -0.162 0.000 1.757 104 C CB -1.174 26.565 27.740 -0.002 0.000 1.962 104 C HN 0.652 nan 8.230 nan 0.000 0.499 105 L N 0.765 121.973 121.223 -0.026 0.000 2.046 105 L HA -0.114 4.226 4.340 0.000 0.000 0.208 105 L C 2.294 179.170 176.870 0.011 0.000 1.077 105 L CA 1.978 56.833 54.840 0.026 0.000 0.747 105 L CB -1.055 41.048 42.059 0.074 0.000 0.896 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 L N -1.104 120.144 121.223 0.041 0.000 1.994 106 L HA -0.224 4.117 4.340 0.000 0.000 0.208 106 L C 2.611 179.421 176.870 -0.100 0.000 1.071 106 L CA 1.136 56.040 54.840 0.106 0.000 0.745 106 L CB -0.697 41.559 42.059 0.328 0.000 0.892 106 L HN 0.081 nan 8.230 nan 0.000 0.431 107 V N -0.419 119.406 119.914 -0.148 0.000 2.392 107 V HA -0.290 3.830 4.120 0.000 0.000 0.249 107 V C 2.545 178.514 176.094 -0.209 0.000 1.059 107 V CA 2.300 64.491 62.300 -0.182 0.000 1.051 107 V CB -0.786 30.890 31.823 -0.245 0.000 0.658 107 V HN 0.506 nan 8.190 nan 0.000 0.455 108 T N 0.248 114.688 114.554 -0.189 0.000 2.821 108 T HA -0.071 4.279 4.350 0.000 0.000 0.267 108 T C 1.852 176.379 174.700 -0.289 0.000 1.046 108 T CA 1.281 63.270 62.100 -0.185 0.000 1.139 108 T CB -0.221 68.573 68.868 -0.124 0.000 0.871 108 T HN 0.317 nan 8.240 nan 0.000 0.454 109 L N 0.732 121.735 121.223 -0.366 0.000 2.093 109 L HA -0.043 4.297 4.340 0.000 0.000 0.208 109 L C 3.085 179.566 176.870 -0.650 0.000 1.085 109 L CA 1.035 55.584 54.840 -0.486 0.000 0.755 109 L CB -0.769 40.967 42.059 -0.540 0.000 0.904 109 L HN 0.244 nan 8.230 nan 0.000 0.435 110 A N 0.464 122.803 122.820 -0.802 0.000 1.883 110 A HA -0.244 4.076 4.320 0.000 0.000 0.217 110 A C 2.568 180.026 177.584 -0.210 0.000 1.186 110 A CA 1.990 53.751 52.037 -0.460 0.000 0.624 110 A CB -0.737 18.158 19.000 -0.175 0.000 0.822 110 A HN 0.410 nan 8.150 nan 0.000 0.444 111 A N -1.334 121.353 122.820 -0.222 0.000 1.908 111 A HA -0.217 4.103 4.320 0.000 0.000 0.218 111 A C 2.082 179.495 177.584 -0.286 0.000 1.181 111 A CA 1.674 53.573 52.037 -0.229 0.000 0.627 111 A CB -0.890 17.955 19.000 -0.259 0.000 0.818 111 A HN 0.727 nan 8.150 nan 0.000 0.445 112 H N -1.357 117.542 119.070 -0.285 0.000 2.448 112 H HA 0.202 4.758 4.556 -0.000 0.000 0.292 112 H C 0.069 175.344 175.328 -0.088 0.000 1.035 112 H CA 0.695 56.613 56.048 -0.217 0.000 1.349 112 H CB 0.104 29.637 29.762 -0.381 0.000 1.425 112 H HN 0.276 nan 8.280 nan 0.000 0.539 113 L N 3.639 124.878 121.223 0.026 0.000 2.426 113 L HA 0.155 4.495 4.340 0.000 0.000 0.255 113 L C -1.426 175.501 176.870 0.094 0.000 1.080 113 L CA -1.554 53.334 54.840 0.081 0.000 0.960 113 L CB 1.454 43.589 42.059 0.126 0.000 1.326 113 L HN 0.014 nan 8.230 nan 0.000 0.441 114 P HA -0.247 nan 4.420 nan 0.000 0.211 114 P C 1.151 178.502 177.300 0.086 0.000 1.181 114 P CA 1.863 64.993 63.100 0.050 0.000 0.929 114 P CB 0.549 32.258 31.700 0.015 0.000 0.789 115 A N -0.772 122.091 122.820 0.071 0.000 2.030 115 A HA -0.018 4.302 4.320 0.000 0.000 0.215 115 A C 2.026 179.656 177.584 0.077 0.000 1.164 115 A CA 0.805 52.880 52.037 0.064 0.000 0.697 115 A CB -0.748 18.276 19.000 0.040 0.000 0.827 115 A HN 0.142 nan 8.150 nan 0.000 0.457 116 E N -1.085 119.175 120.200 0.100 0.000 2.216 116 E HA 0.016 4.367 4.350 0.000 0.000 0.192 116 E C 0.184 176.870 176.600 0.143 0.000 0.988 116 E CA 0.319 56.778 56.400 0.099 0.000 0.834 116 E CB -0.133 29.624 29.700 0.094 0.000 0.772 116 E HN 0.509 nan 8.360 nan 0.000 0.479 117 F N 2.424 122.395 119.950 0.034 0.000 2.659 117 F HA 0.093 4.623 4.527 0.004 0.000 0.360 117 F C 0.554 176.389 175.800 0.058 0.000 1.218 117 F CA -0.236 57.797 58.000 0.054 0.000 1.317 117 F CB -0.430 38.605 39.000 0.059 0.000 1.697 117 F HN -0.247 nan 8.300 nan 0.000 0.637 118 T N 3.147 117.643 114.554 -0.097 0.000 2.855 118 T HA 0.081 4.431 4.350 0.000 0.000 0.314 118 T C -1.343 173.260 174.700 -0.161 0.000 1.077 118 T CA -1.225 60.823 62.100 -0.087 0.000 1.095 118 T CB 1.251 70.086 68.868 -0.055 0.000 0.987 118 T HN 0.243 nan 8.240 nan 0.000 0.546 119 P HA -0.009 nan 4.420 nan 0.000 0.218 119 P C 1.298 178.591 177.300 -0.012 0.000 1.148 119 P CA 1.347 64.432 63.100 -0.026 0.000 0.822 119 P CB -0.132 31.569 31.700 0.001 0.000 0.784 120 A N -0.555 122.240 122.820 -0.041 0.000 1.858 120 A HA -0.162 4.158 4.320 0.000 0.000 0.216 120 A C 2.358 179.898 177.584 -0.074 0.000 1.190 120 A CA 1.807 53.823 52.037 -0.035 0.000 0.617 120 A CB -1.683 17.299 19.000 -0.031 0.000 0.827 120 A HN 0.018 nan 8.150 nan 0.000 0.443 121 V N 0.340 120.166 119.914 -0.147 0.000 2.392 121 V HA -0.310 3.810 4.120 0.000 0.000 0.249 121 V C 2.554 178.485 176.094 -0.273 0.000 1.059 121 V CA 2.313 64.490 62.300 -0.206 0.000 1.051 121 V CB -1.010 30.640 31.823 -0.288 0.000 0.658 121 V HN 0.823 nan 8.190 nan 0.000 0.455 122 H N 0.397 119.177 119.070 -0.484 0.000 2.353 122 H HA -0.142 4.413 4.556 -0.001 0.000 0.300 122 H C 2.225 177.529 175.328 -0.040 0.000 1.090 122 H CA 1.870 57.735 56.048 -0.306 0.000 1.327 122 H CB 0.109 29.754 29.762 -0.195 0.000 1.383 122 H HN 0.406 nan 8.280 nan 0.000 0.508 123 A N 0.655 123.427 122.820 -0.080 0.000 1.858 123 A HA -0.159 4.161 4.320 0.000 0.000 0.216 123 A C 2.796 180.340 177.584 -0.066 0.000 1.190 123 A CA 1.790 53.788 52.037 -0.064 0.000 0.617 123 A CB -0.900 18.113 19.000 0.021 0.000 0.827 123 A HN 0.522 nan 8.150 nan 0.000 0.443 124 S N 0.208 115.884 115.700 -0.039 0.000 2.369 124 S HA -0.205 4.265 4.470 0.000 0.000 0.225 124 S C 1.868 176.486 174.600 0.030 0.000 1.043 124 S CA 1.801 59.999 58.200 -0.003 0.000 1.074 124 S CB -0.675 62.523 63.200 -0.004 0.000 0.962 124 S HN 0.492 nan 8.310 nan 0.000 0.433 125 L N 1.143 122.383 121.223 0.028 0.000 2.046 125 L HA -0.181 4.160 4.340 0.000 0.000 0.208 125 L C 2.485 179.391 176.870 0.060 0.000 1.077 125 L CA 1.652 56.557 54.840 0.109 0.000 0.747 125 L CB -0.762 41.403 42.059 0.176 0.000 0.896 125 L HN 0.309 nan 8.230 nan 0.000 0.432 126 D N 0.283 120.618 120.400 -0.108 0.000 2.116 126 D HA -0.258 4.382 4.640 0.000 0.000 0.193 126 D C 2.090 178.375 176.300 -0.026 0.000 0.998 126 D CA 1.470 55.395 54.000 -0.125 0.000 0.836 126 D CB 0.115 40.759 40.800 -0.259 0.000 0.951 126 D HN -0.044 nan 8.370 nan 0.000 0.449 127 K N -0.266 120.136 120.400 0.002 0.000 1.969 127 K HA -0.170 4.150 4.320 0.000 0.000 0.216 127 K C 2.009 178.646 176.600 0.061 0.000 1.048 127 K CA 1.506 57.812 56.287 0.031 0.000 0.948 127 K CB -1.381 31.147 32.500 0.045 0.000 0.726 127 K HN 0.239 nan 8.250 nan 0.000 0.442 128 F N 1.291 121.215 119.950 -0.042 0.000 2.082 128 F HA -0.241 4.286 4.527 0.000 0.000 0.298 128 F C 1.619 177.392 175.800 -0.045 0.000 1.091 128 F CA 1.878 59.850 58.000 -0.046 0.000 1.230 128 F CB -0.501 38.461 39.000 -0.063 0.000 0.983 128 F HN 0.101 nan 8.300 nan 0.000 0.485 129 L N -0.358 120.736 121.223 -0.215 0.000 2.456 129 L HA -0.076 4.264 4.340 0.000 0.000 0.224 129 L C 2.222 178.972 176.870 -0.200 0.000 1.148 129 L CA 0.763 55.431 54.840 -0.287 0.000 0.825 129 L CB -0.908 41.096 42.059 -0.092 0.000 0.937 129 L HN 0.287 nan 8.230 nan 0.000 0.450 130 A N -1.414 121.323 122.820 -0.138 0.000 2.337 130 A HA 0.054 4.374 4.320 0.000 0.000 0.227 130 A C 1.352 178.868 177.584 -0.113 0.000 1.259 130 A CA 0.171 52.152 52.037 -0.094 0.000 0.870 130 A CB -0.050 18.921 19.000 -0.048 0.000 0.927 130 A HN 0.169 nan 8.150 nan 0.000 0.497 131 S N 0.005 115.592 115.700 -0.188 0.000 3.334 131 S HA 0.313 4.783 4.470 0.000 0.000 0.188 131 S C 0.480 174.955 174.600 -0.207 0.000 1.404 131 S CA -0.029 58.068 58.200 -0.173 0.000 1.040 131 S CB 0.058 63.150 63.200 -0.181 0.000 1.352 131 S HN 0.389 nan 8.310 nan 0.000 0.501 132 V N 3.071 122.887 119.914 -0.163 0.000 3.661 132 V HA 0.344 4.464 4.120 0.000 0.000 0.271 132 V C 0.509 176.515 176.094 -0.147 0.000 1.315 132 V CA 0.764 62.958 62.300 -0.176 0.000 1.072 132 V CB 0.356 32.074 31.823 -0.175 0.000 0.830 132 V HN 0.786 nan 8.190 nan 0.000 0.443 133 S N 0.127 115.763 115.700 -0.107 0.000 2.489 133 S HA 0.429 4.899 4.470 0.000 0.000 0.291 133 S C 0.140 174.702 174.600 -0.064 0.000 1.151 133 S CA -0.254 57.898 58.200 -0.081 0.000 1.082 133 S CB 1.093 64.257 63.200 -0.061 0.000 1.019 133 S HN 0.292 nan 8.310 nan 0.000 0.492 134 T N 2.735 117.256 114.554 -0.054 0.000 2.923 134 T HA 0.195 4.545 4.350 0.000 0.000 0.309 134 T C -0.088 174.596 174.700 -0.027 0.000 1.059 134 T CA 0.158 62.235 62.100 -0.038 0.000 1.133 134 T CB -0.021 68.829 68.868 -0.029 0.000 1.053 134 T HN 0.603 nan 8.240 nan 0.000 0.530 135 V N 5.081 124.983 119.914 -0.019 0.000 2.540 135 V HA 0.636 4.756 4.120 0.000 0.000 0.302 135 V C 0.044 176.135 176.094 -0.005 0.000 1.035 135 V CA -0.676 61.618 62.300 -0.010 0.000 0.873 135 V CB 1.726 33.546 31.823 -0.004 0.000 0.992 135 V HN 0.711 nan 8.190 nan 0.000 0.428 136 L N 0.000 121.221 121.223 -0.004 0.000 2.949 136 L HA 0.000 4.340 4.340 0.000 0.000 0.249 136 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 136 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502