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 3gdj_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLSGDEKNA VHGLWSKVKV DEVGGEALGR LLVVYPWTRR FFESFGDLST DATA SEQUENCE ADAVMNNPKV KAHGSKVLNS FGDGLNHLDN LKGTYAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK EFTPDLQAAY QKVVAGVANA LAHRYH 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 0.000 176.145 176.094 0.086 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 H N 3.675 122.731 119.070 -0.024 0.000 2.661 2 H HA 0.719 5.279 4.556 0.007 0.000 0.290 2 H C -1.539 173.766 175.328 -0.038 0.000 1.082 2 H CA -0.557 55.475 56.048 -0.027 0.000 1.234 2 H CB 1.161 30.912 29.762 -0.018 0.000 1.387 2 H HN 0.659 nan 8.280 nan 0.000 0.476 3 L N 4.291 125.363 121.223 -0.251 0.000 2.341 3 L HA 0.197 4.542 4.340 0.007 0.000 0.278 3 L C 0.636 177.314 176.870 -0.321 0.000 1.005 3 L CA -0.682 53.987 54.840 -0.285 0.000 0.818 3 L CB 1.956 43.901 42.059 -0.191 0.000 1.259 3 L HN 0.589 nan 8.230 nan 0.000 0.418 4 S N 1.544 117.055 115.700 -0.315 0.000 2.608 4 S HA 0.198 4.672 4.470 0.007 0.000 0.261 4 S C 1.335 175.862 174.600 -0.121 0.000 1.314 4 S CA 0.002 58.078 58.200 -0.206 0.000 0.992 4 S CB 1.293 64.396 63.200 -0.161 0.000 0.935 4 S HN 0.773 nan 8.310 nan 0.000 0.564 5 G N 0.513 109.269 108.800 -0.073 0.000 2.440 5 G HA2 -0.198 3.767 3.960 0.007 0.000 0.218 5 G HA3 -0.198 3.767 3.960 0.007 0.000 0.218 5 G C 0.855 175.731 174.900 -0.041 0.000 1.154 5 G CA 1.088 46.163 45.100 -0.042 0.000 0.767 5 G HN 0.787 nan 8.290 nan 0.000 0.552 6 D N 0.326 120.697 120.400 -0.048 0.000 2.104 6 D HA -0.050 4.594 4.640 0.007 0.000 0.194 6 D C 2.456 178.718 176.300 -0.064 0.000 0.994 6 D CA 1.076 55.049 54.000 -0.044 0.000 0.830 6 D CB -0.119 40.656 40.800 -0.043 0.000 0.959 6 D HN 0.451 nan 8.370 nan 0.000 0.452 7 E N 0.187 120.329 120.200 -0.096 0.000 2.110 7 E HA -0.151 4.203 4.350 0.007 0.000 0.193 7 E C 1.953 178.451 176.600 -0.171 0.000 0.988 7 E CA 0.768 57.089 56.400 -0.132 0.000 0.804 7 E CB 0.111 29.716 29.700 -0.158 0.000 0.745 7 E HN 0.253 nan 8.360 nan 0.000 0.458 8 K N 0.546 120.858 120.400 -0.145 0.000 2.025 8 K HA -0.105 4.219 4.320 0.007 0.000 0.207 8 K C 1.914 178.473 176.600 -0.068 0.000 1.049 8 K CA 1.116 57.308 56.287 -0.159 0.000 0.933 8 K CB -0.135 32.351 32.500 -0.024 0.000 0.714 8 K HN 0.027 nan 8.250 nan 0.000 0.438 9 N N 1.176 119.881 118.700 0.009 0.000 2.104 9 N HA -0.163 4.581 4.740 0.007 0.000 0.190 9 N C 1.694 177.220 175.510 0.026 0.000 1.024 9 N CA 1.544 54.625 53.050 0.050 0.000 0.853 9 N CB -0.430 38.073 38.487 0.026 0.000 1.008 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 A N 0.570 123.376 122.820 -0.024 0.000 1.930 10 A HA -0.061 4.263 4.320 0.007 0.000 0.217 10 A C 2.412 179.996 177.584 -0.000 0.000 1.175 10 A CA 1.680 53.711 52.037 -0.011 0.000 0.627 10 A CB -0.772 18.210 19.000 -0.029 0.000 0.815 10 A HN 0.215 nan 8.150 nan 0.000 0.443 11 V N -3.126 116.707 119.914 -0.135 0.000 2.379 11 V HA -0.188 3.936 4.120 0.007 0.000 0.245 11 V C 2.212 178.274 176.094 -0.053 0.000 1.044 11 V CA 2.109 64.272 62.300 -0.228 0.000 1.036 11 V CB -1.421 29.966 31.823 -0.726 0.000 0.664 11 V HN 0.610 nan 8.190 nan 0.000 0.453 12 H N 1.455 120.533 119.070 0.013 0.000 2.389 12 H HA 0.049 4.610 4.556 0.008 0.000 0.299 12 H C 2.495 177.902 175.328 0.132 0.000 1.081 12 H CA 1.770 57.858 56.048 0.068 0.000 1.345 12 H CB -0.757 29.007 29.762 0.002 0.000 1.393 12 H HN 0.578 nan 8.280 nan 0.000 0.520 13 G N 0.687 109.604 108.800 0.196 0.000 2.408 13 G HA2 -0.177 3.787 3.960 0.007 0.000 0.217 13 G HA3 -0.177 3.787 3.960 0.007 0.000 0.217 13 G C 1.858 176.824 174.900 0.110 0.000 1.150 13 G CA 0.478 45.658 45.100 0.134 0.000 0.776 13 G HN 0.304 nan 8.290 nan 0.000 0.542 14 L N -0.696 120.593 121.223 0.109 0.000 2.156 14 L HA 0.194 4.538 4.340 0.007 0.000 0.208 14 L C 2.334 179.213 176.870 0.016 0.000 1.095 14 L CA 1.050 55.866 54.840 -0.040 0.000 0.770 14 L CB -0.247 41.786 42.059 -0.042 0.000 0.914 14 L HN 0.449 nan 8.230 nan 0.000 0.439 15 W N -0.106 121.229 121.300 0.059 0.000 2.436 15 W HA -0.154 4.510 4.660 0.006 0.000 0.284 15 W C 2.397 178.973 176.519 0.094 0.000 1.225 15 W CA 1.446 58.853 57.345 0.104 0.000 1.271 15 W CB -0.165 29.400 29.460 0.175 0.000 1.114 15 W HN 0.448 nan 8.180 nan 0.000 0.559 16 S N 0.325 116.167 115.700 0.236 0.000 2.447 16 S HA -0.141 4.333 4.470 0.007 0.000 0.233 16 S C 1.456 176.095 174.600 0.065 0.000 1.006 16 S CA 0.975 59.255 58.200 0.134 0.000 0.957 16 S CB -0.406 62.880 63.200 0.143 0.000 0.773 16 S HN 0.272 nan 8.310 nan 0.000 0.507 17 K N 0.923 121.371 120.400 0.080 0.000 2.365 17 K HA 0.212 4.536 4.320 0.007 0.000 0.197 17 K C -0.044 176.679 176.600 0.205 0.000 1.042 17 K CA 0.021 56.408 56.287 0.168 0.000 0.987 17 K CB -0.027 32.658 32.500 0.307 0.000 0.779 17 K HN 0.212 nan 8.250 nan 0.000 0.484 18 V N 3.620 123.544 119.914 0.018 0.000 2.599 18 V HA -0.069 4.055 4.120 0.007 0.000 0.300 18 V C 0.481 176.464 176.094 -0.186 0.000 1.034 18 V CA 0.291 62.501 62.300 -0.149 0.000 1.115 18 V CB 0.407 31.806 31.823 -0.707 0.000 0.934 18 V HN 0.163 nan 8.190 nan 0.000 0.485 19 K N 4.896 125.200 120.400 -0.159 0.000 2.315 19 K HA 0.155 4.479 4.320 0.007 0.000 0.291 19 K C 1.010 177.511 176.600 -0.164 0.000 1.074 19 K CA -0.238 55.972 56.287 -0.128 0.000 0.936 19 K CB 1.087 33.536 32.500 -0.084 0.000 1.049 19 K HN 0.533 nan 8.250 nan 0.000 0.471 20 V N 1.891 121.725 119.914 -0.133 0.000 2.332 20 V HA -0.268 3.856 4.120 0.007 0.000 0.248 20 V C 0.884 176.940 176.094 -0.064 0.000 1.055 20 V CA 1.869 64.105 62.300 -0.108 0.000 1.038 20 V CB -0.436 31.362 31.823 -0.041 0.000 0.651 20 V HN 0.656 nan 8.190 nan 0.000 0.450 21 D N -1.237 119.136 120.400 -0.045 0.000 2.340 21 D HA 0.052 4.696 4.640 0.007 0.000 0.220 21 D C 1.787 178.068 176.300 -0.031 0.000 1.039 21 D CA 0.377 54.363 54.000 -0.023 0.000 0.866 21 D CB 0.376 41.169 40.800 -0.011 0.000 0.913 21 D HN 0.548 nan 8.370 nan 0.000 0.523 22 E N -0.844 119.319 120.200 -0.061 0.000 2.444 22 E HA 0.052 4.407 4.350 0.007 0.000 0.203 22 E C 1.700 178.240 176.600 -0.100 0.000 0.847 22 E CA 0.008 56.375 56.400 -0.055 0.000 1.142 22 E CB 0.566 30.248 29.700 -0.031 0.000 1.125 22 E HN -0.065 nan 8.360 nan 0.000 0.521 23 V N 0.726 120.518 119.914 -0.204 0.000 2.427 23 V HA -0.129 3.995 4.120 0.007 0.000 0.248 23 V C 2.210 178.191 176.094 -0.189 0.000 1.051 23 V CA 2.026 64.134 62.300 -0.320 0.000 1.048 23 V CB -0.635 30.905 31.823 -0.472 0.000 0.666 23 V HN 0.424 nan 8.190 nan 0.000 0.456 24 G N 0.208 108.940 108.800 -0.114 0.000 2.421 24 G HA2 -0.149 3.815 3.960 0.007 0.000 0.216 24 G HA3 -0.149 3.815 3.960 0.007 0.000 0.216 24 G C 1.621 176.512 174.900 -0.014 0.000 1.171 24 G CA 0.913 45.995 45.100 -0.030 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.041 108.832 108.800 -0.015 0.000 2.422 25 G HA2 -0.097 3.867 3.960 0.007 0.000 0.218 25 G HA3 -0.097 3.867 3.960 0.007 0.000 0.218 25 G C 1.524 176.418 174.900 -0.010 0.000 1.140 25 G CA 1.060 46.163 45.100 0.005 0.000 0.775 25 G HN 0.520 nan 8.290 nan 0.000 0.545 26 E N 0.332 120.514 120.200 -0.030 0.000 2.072 26 E HA 0.016 4.370 4.350 0.007 0.000 0.190 26 E C 2.758 179.337 176.600 -0.036 0.000 0.982 26 E CA 0.781 57.165 56.400 -0.027 0.000 0.803 26 E CB -0.127 29.566 29.700 -0.012 0.000 0.755 26 E HN 0.334 nan 8.360 nan 0.000 0.453 27 A N 1.022 123.813 122.820 -0.049 0.000 1.898 27 A HA -0.133 4.191 4.320 0.007 0.000 0.216 27 A C 2.098 179.680 177.584 -0.003 0.000 1.181 27 A CA 0.997 53.012 52.037 -0.036 0.000 0.620 27 A CB -0.546 18.418 19.000 -0.060 0.000 0.819 27 A HN 0.351 nan 8.150 nan 0.000 0.442 28 L N 0.090 121.313 121.223 0.001 0.000 2.017 28 L HA 0.005 4.349 4.340 0.007 0.000 0.208 28 L C 2.433 179.263 176.870 -0.066 0.000 1.073 28 L CA 2.338 57.169 54.840 -0.015 0.000 0.745 28 L CB -1.039 41.018 42.059 -0.003 0.000 0.894 28 L HN 0.302 nan 8.230 nan 0.000 0.432 29 G N -0.802 107.968 108.800 -0.051 0.000 2.476 29 G HA2 -0.307 3.657 3.960 0.007 0.000 0.218 29 G HA3 -0.307 3.657 3.960 0.007 0.000 0.218 29 G C 1.766 176.625 174.900 -0.068 0.000 1.164 29 G CA 0.969 46.033 45.100 -0.059 0.000 0.768 29 G HN 0.387 nan 8.290 nan 0.000 0.560 30 R N -0.526 119.941 120.500 -0.055 0.000 2.091 30 R HA -0.010 4.335 4.340 0.007 0.000 0.238 30 R C 2.562 178.812 176.300 -0.083 0.000 1.136 30 R CA 1.259 57.317 56.100 -0.069 0.000 0.959 30 R CB -0.509 29.760 30.300 -0.052 0.000 0.856 30 R HN 0.400 nan 8.270 nan 0.000 0.437 31 L N 0.937 122.149 121.223 -0.019 0.000 2.042 31 L HA -0.164 4.180 4.340 0.007 0.000 0.210 31 L C 1.892 178.746 176.870 -0.027 0.000 1.076 31 L CA 1.653 56.533 54.840 0.068 0.000 0.749 31 L CB -0.184 41.939 42.059 0.108 0.000 0.893 31 L HN 0.145 nan 8.230 nan 0.000 0.432 32 L N -1.746 119.420 121.223 -0.095 0.000 2.141 32 L HA -0.160 4.185 4.340 0.007 0.000 0.209 32 L C 2.362 179.152 176.870 -0.134 0.000 1.094 32 L CA 0.677 55.438 54.840 -0.131 0.000 0.763 32 L CB -0.543 41.409 42.059 -0.178 0.000 0.908 32 L HN 0.134 nan 8.230 nan 0.000 0.437 33 V N -0.867 118.965 119.914 -0.136 0.000 2.283 33 V HA -0.192 3.932 4.120 0.007 0.000 0.243 33 V C 2.287 178.259 176.094 -0.204 0.000 1.039 33 V CA 1.402 63.620 62.300 -0.137 0.000 1.016 33 V CB 0.026 31.780 31.823 -0.114 0.000 0.650 33 V HN 0.170 nan 8.190 nan 0.000 0.449 34 V N -1.527 118.189 119.914 -0.329 0.000 2.591 34 V HA -0.082 4.042 4.120 0.007 0.000 0.249 34 V C 0.637 176.304 176.094 -0.711 0.000 1.053 34 V CA 1.116 63.078 62.300 -0.563 0.000 1.068 34 V CB -0.542 30.796 31.823 -0.808 0.000 0.689 34 V HN 0.606 nan 8.190 nan 0.000 0.462 35 Y N -0.610 119.483 120.300 -0.343 0.000 2.863 35 Y HA 0.415 4.965 4.550 0.001 0.000 0.348 35 Y C -1.935 173.501 175.900 -0.773 0.000 1.028 35 Y CA -2.955 54.670 58.100 -0.791 0.000 1.213 35 Y CB 0.413 38.157 38.460 -1.192 0.000 1.120 35 Y HN 0.144 nan 8.280 nan 0.000 0.598 36 P HA -0.179 nan 4.420 nan 0.000 0.221 36 P C 1.169 178.477 177.300 0.014 0.000 1.145 36 P CA 1.530 64.594 63.100 -0.060 0.000 0.795 36 P CB -0.049 31.686 31.700 0.059 0.000 0.775 37 W N -0.208 121.150 121.300 0.096 0.000 2.519 37 W HA -0.042 4.623 4.660 0.008 0.000 0.266 37 W C 1.603 178.162 176.519 0.067 0.000 1.253 37 W CA 1.367 58.742 57.345 0.050 0.000 1.274 37 W CB -2.300 27.187 29.460 0.045 0.000 1.114 37 W HN -0.089 nan 8.180 nan 0.000 0.596 38 T N -0.797 113.602 114.554 -0.258 0.000 2.962 38 T HA -0.090 4.264 4.350 0.007 0.000 0.270 38 T C 1.629 176.488 174.700 0.266 0.000 1.088 38 T CA 1.206 63.366 62.100 0.100 0.000 1.127 38 T CB -0.501 68.375 68.868 0.013 0.000 0.883 38 T HN 0.349 nan 8.240 nan 0.000 0.493 39 R N 1.303 121.865 120.500 0.104 0.000 2.241 39 R HA -0.002 4.342 4.340 0.007 0.000 0.224 39 R C 2.777 179.129 176.300 0.087 0.000 1.101 39 R CA 1.298 57.474 56.100 0.127 0.000 0.995 39 R CB -0.409 29.915 30.300 0.039 0.000 0.870 39 R HN 0.652 nan 8.270 nan 0.000 0.463 40 R N 0.128 120.581 120.500 -0.077 0.000 2.193 40 R HA -0.095 4.250 4.340 0.007 0.000 0.229 40 R C 0.838 176.931 176.300 -0.345 0.000 1.110 40 R CA 1.346 57.291 56.100 -0.258 0.000 0.988 40 R CB -0.295 29.769 30.300 -0.393 0.000 0.871 40 R HN 0.142 nan 8.270 nan 0.000 0.458 41 F N -0.126 119.778 119.950 -0.077 0.000 2.797 41 F HA 0.232 4.762 4.527 0.006 0.000 0.302 41 F C 0.208 175.572 175.800 -0.726 0.000 1.130 41 F CA 0.049 57.808 58.000 -0.401 0.000 1.387 41 F CB 0.279 38.946 39.000 -0.554 0.000 1.107 41 F HN -0.103 nan 8.300 nan 0.000 0.577 42 F N -0.491 119.410 119.950 -0.081 0.000 2.761 42 F HA 0.238 4.769 4.527 0.005 0.000 0.367 42 F C 1.576 177.345 175.800 -0.052 0.000 1.386 42 F CA -0.661 57.141 58.000 -0.330 0.000 1.177 42 F CB -0.142 38.327 39.000 -0.885 0.000 1.092 42 F HN -0.146 nan 8.300 nan 0.000 0.517 43 E N 1.070 121.350 120.200 0.134 0.000 2.085 43 E HA -0.206 4.149 4.350 0.007 0.000 0.194 43 E C 2.049 178.778 176.600 0.216 0.000 0.994 43 E CA 2.010 58.492 56.400 0.137 0.000 0.801 43 E CB 0.147 29.892 29.700 0.074 0.000 0.743 43 E HN 0.446 nan 8.360 nan 0.000 0.453 44 S N -0.378 115.502 115.700 0.300 0.000 2.447 44 S HA -0.100 4.374 4.470 0.007 0.000 0.233 44 S C 1.700 176.478 174.600 0.298 0.000 1.006 44 S CA 0.566 58.927 58.200 0.267 0.000 0.957 44 S CB -0.659 62.669 63.200 0.215 0.000 0.773 44 S HN 0.167 nan 8.310 nan 0.000 0.507 45 F N 3.093 123.104 119.950 0.103 0.000 2.771 45 F HA 0.316 4.849 4.527 0.009 0.000 0.299 45 F C 2.094 177.929 175.800 0.058 0.000 1.177 45 F CA -0.298 57.755 58.000 0.088 0.000 1.450 45 F CB -1.262 37.806 39.000 0.114 0.000 1.114 45 F HN 0.483 nan 8.300 nan 0.000 0.587 46 G N 0.102 109.032 108.800 0.218 0.000 2.556 46 G HA2 -0.367 3.597 3.960 0.007 0.000 0.283 46 G HA3 -0.367 3.597 3.960 0.007 0.000 0.283 46 G C -0.322 174.650 174.900 0.119 0.000 1.177 46 G CA 0.117 45.294 45.100 0.128 0.000 0.978 46 G HN 0.298 nan 8.290 nan 0.000 0.554 47 D N 1.359 121.810 120.400 0.085 0.000 2.346 47 D HA 0.443 5.087 4.640 0.007 0.000 0.260 47 D C 1.032 177.370 176.300 0.062 0.000 1.252 47 D CA 0.169 54.206 54.000 0.062 0.000 0.895 47 D CB 0.031 40.856 40.800 0.042 0.000 1.097 47 D HN 0.453 nan 8.370 nan 0.000 0.489 48 L N 2.901 124.155 121.223 0.051 0.000 3.289 48 L HA 0.121 4.466 4.340 0.007 0.000 0.291 48 L C 1.561 178.438 176.870 0.011 0.000 1.279 48 L CA -0.194 54.664 54.840 0.030 0.000 1.025 48 L CB 0.305 42.380 42.059 0.026 0.000 1.413 48 L HN 0.326 nan 8.230 nan 0.000 0.593 49 S N -1.953 113.756 115.700 0.015 0.000 2.501 49 S HA 0.073 4.547 4.470 0.007 0.000 0.220 49 S C 0.946 175.546 174.600 0.000 0.000 0.997 49 S CA 0.442 58.647 58.200 0.009 0.000 0.919 49 S CB -0.157 63.052 63.200 0.015 0.000 0.778 49 S HN 0.419 nan 8.310 nan 0.000 0.523 50 T N -2.736 111.816 114.554 -0.003 0.000 2.916 50 T HA 0.834 5.188 4.350 0.007 0.000 0.292 50 T C 1.056 175.746 174.700 -0.017 0.000 1.064 50 T CA -0.387 61.708 62.100 -0.010 0.000 1.011 50 T CB 1.403 70.268 68.868 -0.006 0.000 1.152 50 T HN 0.093 nan 8.240 nan 0.000 0.510 51 A N 0.438 123.244 122.820 -0.024 0.000 1.898 51 A HA -0.025 4.299 4.320 0.007 0.000 0.216 51 A C 1.898 179.469 177.584 -0.022 0.000 1.181 51 A CA 2.125 54.143 52.037 -0.031 0.000 0.620 51 A CB -1.273 17.704 19.000 -0.037 0.000 0.819 51 A HN 1.003 nan 8.150 nan 0.000 0.442 52 D N -0.307 120.083 120.400 -0.016 0.000 2.144 52 D HA -0.033 4.611 4.640 0.007 0.000 0.199 52 D C 2.002 178.299 176.300 -0.005 0.000 0.984 52 D CA 1.567 55.560 54.000 -0.012 0.000 0.834 52 D CB -0.160 40.635 40.800 -0.010 0.000 0.955 52 D HN 0.341 nan 8.370 nan 0.000 0.465 53 A N -0.170 122.649 122.820 -0.001 0.000 1.858 53 A HA -0.109 4.215 4.320 0.007 0.000 0.216 53 A C 2.515 180.107 177.584 0.013 0.000 1.190 53 A CA 1.660 53.702 52.037 0.009 0.000 0.617 53 A CB -0.930 18.078 19.000 0.013 0.000 0.827 53 A HN 0.204 nan 8.150 nan 0.000 0.443 54 V N -0.003 119.913 119.914 0.003 0.000 2.295 54 V HA -0.272 3.853 4.120 0.007 0.000 0.246 54 V C 2.548 178.643 176.094 0.002 0.000 1.049 54 V CA 2.046 64.346 62.300 0.000 0.000 1.024 54 V CB -0.670 31.136 31.823 -0.028 0.000 0.648 54 V HN 0.509 nan 8.190 nan 0.000 0.447 55 M N -0.205 119.391 119.600 -0.007 0.000 2.492 55 M HA 0.041 4.526 4.480 0.007 0.000 0.262 55 M C 1.097 177.397 176.300 -0.000 0.000 1.090 55 M CA 0.938 56.233 55.300 -0.008 0.000 1.110 55 M CB -1.047 31.543 32.600 -0.017 0.000 1.407 55 M HN 0.379 nan 8.290 nan 0.000 0.470 56 N N 0.958 119.661 118.700 0.004 0.000 2.389 56 N HA 0.059 4.803 4.740 0.007 0.000 0.260 56 N C -0.272 175.247 175.510 0.015 0.000 1.191 56 N CA -0.003 53.051 53.050 0.006 0.000 0.885 56 N CB 0.455 38.943 38.487 0.002 0.000 1.162 56 N HN 0.219 nan 8.380 nan 0.000 0.512 57 N N 1.707 120.422 118.700 0.026 0.000 2.469 57 N HA 0.235 4.979 4.740 0.007 0.000 0.253 57 N C -1.940 173.593 175.510 0.038 0.000 0.970 57 N CA -1.699 51.376 53.050 0.041 0.000 0.940 57 N CB 2.018 40.549 38.487 0.073 0.000 1.128 57 N HN -0.076 nan 8.380 nan 0.000 0.503 58 P HA -0.064 nan 4.420 nan 0.000 0.220 58 P C 1.000 178.292 177.300 -0.012 0.000 1.148 58 P CA 1.136 64.237 63.100 0.002 0.000 0.803 58 P CB 0.567 32.261 31.700 -0.011 0.000 0.782 59 K N -0.534 119.833 120.400 -0.057 0.000 2.103 59 K HA -0.055 4.269 4.320 0.007 0.000 0.204 59 K C 1.825 178.451 176.600 0.044 0.000 1.052 59 K CA 0.793 56.963 56.287 -0.195 0.000 0.945 59 K CB -0.588 31.547 32.500 -0.609 0.000 0.722 59 K HN -0.129 nan 8.250 nan 0.000 0.443 60 V N 1.498 121.549 119.914 0.227 0.000 2.343 60 V HA -0.265 3.859 4.120 0.007 0.000 0.247 60 V C 2.313 178.515 176.094 0.180 0.000 1.051 60 V CA 1.759 64.234 62.300 0.291 0.000 1.036 60 V CB -0.387 31.529 31.823 0.155 0.000 0.654 60 V HN 0.354 nan 8.190 nan 0.000 0.451 61 K N 0.041 120.504 120.400 0.103 0.000 2.002 61 K HA -0.191 4.133 4.320 0.007 0.000 0.209 61 K C 2.247 178.896 176.600 0.080 0.000 1.048 61 K CA 1.661 57.988 56.287 0.067 0.000 0.930 61 K CB -0.341 32.181 32.500 0.036 0.000 0.714 61 K HN 0.427 nan 8.250 nan 0.000 0.438 62 A N 0.355 123.226 122.820 0.085 0.000 1.902 62 A HA -0.222 4.103 4.320 0.007 0.000 0.217 62 A C 1.964 179.644 177.584 0.160 0.000 1.181 62 A CA 1.974 54.066 52.037 0.091 0.000 0.623 62 A CB -0.878 18.156 19.000 0.056 0.000 0.818 62 A HN 0.549 nan 8.150 nan 0.000 0.443 63 H N -0.385 118.772 119.070 0.145 0.000 2.389 63 H HA 0.024 4.584 4.556 0.007 0.000 0.299 63 H C 2.163 177.612 175.328 0.201 0.000 1.081 63 H CA 1.602 57.790 56.048 0.233 0.000 1.345 63 H CB -0.593 29.437 29.762 0.446 0.000 1.393 63 H HN 0.338 nan 8.280 nan 0.000 0.520 64 G N -0.745 108.111 108.800 0.094 0.000 2.476 64 G HA2 -0.350 3.614 3.960 0.007 0.000 0.218 64 G HA3 -0.350 3.614 3.960 0.007 0.000 0.218 64 G C 2.027 176.940 174.900 0.020 0.000 1.164 64 G CA 1.146 46.261 45.100 0.024 0.000 0.768 64 G HN 0.502 nan 8.290 nan 0.000 0.560 65 S N 0.287 116.010 115.700 0.039 0.000 2.365 65 S HA -0.151 4.323 4.470 0.007 0.000 0.225 65 S C 2.356 176.997 174.600 0.069 0.000 1.039 65 S CA 2.030 60.259 58.200 0.049 0.000 1.033 65 S CB -0.306 62.922 63.200 0.047 0.000 0.887 65 S HN 0.483 nan 8.310 nan 0.000 0.447 66 K N 0.138 120.566 120.400 0.047 0.000 2.147 66 K HA -0.023 4.302 4.320 0.007 0.000 0.205 66 K C 2.002 178.635 176.600 0.055 0.000 1.049 66 K CA 1.347 57.668 56.287 0.056 0.000 0.936 66 K CB -0.268 32.276 32.500 0.072 0.000 0.722 66 K HN 0.269 nan 8.250 nan 0.000 0.446 67 V N 1.336 121.247 119.914 -0.004 0.000 2.453 67 V HA -0.192 3.932 4.120 0.007 0.000 0.247 67 V C 2.082 178.379 176.094 0.338 0.000 1.048 67 V CA 1.189 63.543 62.300 0.090 0.000 1.049 67 V CB -0.229 31.622 31.823 0.047 0.000 0.672 67 V HN 0.238 nan 8.190 nan 0.000 0.457 68 L N 0.529 121.941 121.223 0.315 0.000 2.093 68 L HA -0.093 4.251 4.340 0.007 0.000 0.208 68 L C 2.219 179.399 176.870 0.518 0.000 1.085 68 L CA 1.727 56.834 54.840 0.446 0.000 0.755 68 L CB -0.596 41.586 42.059 0.206 0.000 0.904 68 L HN 0.311 nan 8.230 nan 0.000 0.435 69 N N -1.128 117.766 118.700 0.323 0.000 2.244 69 N HA -0.169 4.575 4.740 0.007 0.000 0.183 69 N C 2.005 177.658 175.510 0.237 0.000 1.016 69 N CA 1.353 54.572 53.050 0.281 0.000 0.866 69 N CB -0.317 38.276 38.487 0.176 0.000 0.980 69 N HN 0.350 nan 8.380 nan 0.000 0.430 70 S N -0.244 115.578 115.700 0.204 0.000 2.387 70 S HA 0.023 4.497 4.470 0.007 0.000 0.226 70 S C 1.723 176.415 174.600 0.154 0.000 1.026 70 S CA 0.527 58.809 58.200 0.137 0.000 0.972 70 S CB -0.244 63.010 63.200 0.089 0.000 0.814 70 S HN 0.177 nan 8.310 nan 0.000 0.477 71 F N 1.900 121.966 119.950 0.193 0.000 2.102 71 F HA 0.063 4.594 4.527 0.006 0.000 0.298 71 F C 2.643 178.365 175.800 -0.131 0.000 1.105 71 F CA 1.212 59.267 58.000 0.091 0.000 1.239 71 F CB -1.082 38.007 39.000 0.148 0.000 0.991 71 F HN 0.341 nan 8.300 nan 0.000 0.474 72 G N -0.462 108.409 108.800 0.117 0.000 2.440 72 G HA2 -0.254 3.710 3.960 0.007 0.000 0.218 72 G HA3 -0.254 3.710 3.960 0.007 0.000 0.218 72 G C 1.411 176.281 174.900 -0.050 0.000 1.154 72 G CA 1.200 46.235 45.100 -0.108 0.000 0.767 72 G HN 0.230 nan 8.290 nan 0.000 0.552 73 D N 0.736 121.160 120.400 0.041 0.000 2.123 73 D HA -0.099 4.545 4.640 0.007 0.000 0.196 73 D C 2.647 178.968 176.300 0.035 0.000 0.992 73 D CA 1.391 55.411 54.000 0.033 0.000 0.833 73 D CB -0.708 40.056 40.800 -0.059 0.000 0.954 73 D HN 0.334 nan 8.370 nan 0.000 0.455 74 G N 0.446 109.234 108.800 -0.020 0.000 2.408 74 G HA2 -0.187 3.777 3.960 0.007 0.000 0.217 74 G HA3 -0.187 3.777 3.960 0.007 0.000 0.217 74 G C 1.657 176.553 174.900 -0.007 0.000 1.150 74 G CA 0.215 45.329 45.100 0.023 0.000 0.776 74 G HN 0.178 nan 8.290 nan 0.000 0.542 75 L N 1.047 122.208 121.223 -0.104 0.000 2.131 75 L HA 0.017 4.361 4.340 0.007 0.000 0.210 75 L C 2.156 179.007 176.870 -0.031 0.000 1.092 75 L CA 1.031 55.786 54.840 -0.140 0.000 0.759 75 L CB -0.364 41.482 42.059 -0.355 0.000 0.903 75 L HN 0.103 nan 8.230 nan 0.000 0.435 76 N N -1.087 117.535 118.700 -0.130 0.000 2.494 76 N HA -0.063 4.682 4.740 0.007 0.000 0.182 76 N C 0.110 175.227 175.510 -0.655 0.000 1.076 76 N CA 0.643 53.477 53.050 -0.359 0.000 0.908 76 N CB -0.077 38.166 38.487 -0.407 0.000 0.967 76 N HN 0.497 nan 8.380 nan 0.000 0.449 77 H N -1.094 117.930 119.070 -0.076 0.000 2.901 77 H HA 0.296 4.856 4.556 0.007 0.000 0.227 77 H C 0.961 176.249 175.328 -0.066 0.000 1.390 77 H CA -0.218 55.780 56.048 -0.084 0.000 1.120 77 H CB -0.020 29.664 29.762 -0.129 0.000 2.131 77 H HN -0.087 nan 8.280 nan 0.000 0.549 78 L N 0.547 121.777 121.223 0.011 0.000 2.261 78 L HA -0.175 4.169 4.340 0.007 0.000 0.216 78 L C 1.511 178.388 176.870 0.010 0.000 1.114 78 L CA 1.484 56.326 54.840 0.003 0.000 0.777 78 L CB -0.041 42.001 42.059 -0.027 0.000 0.910 78 L HN 0.526 nan 8.230 nan 0.000 0.440 79 D N -2.030 118.378 120.400 0.014 0.000 2.323 79 D HA -0.133 4.511 4.640 0.007 0.000 0.209 79 D C 0.906 177.207 176.300 0.002 0.000 0.973 79 D CA 0.423 54.428 54.000 0.010 0.000 0.874 79 D CB -0.248 40.557 40.800 0.007 0.000 0.930 79 D HN 0.172 nan 8.370 nan 0.000 0.521 80 N N -0.315 118.389 118.700 0.008 0.000 2.664 80 N HA 0.193 4.937 4.740 0.007 0.000 0.287 80 N C 0.419 175.898 175.510 -0.053 0.000 1.869 80 N CA -0.185 52.849 53.050 -0.028 0.000 0.832 80 N CB 0.118 38.584 38.487 -0.035 0.000 1.293 80 N HN -0.033 nan 8.380 nan 0.000 0.498 81 L N 0.207 121.419 121.223 -0.018 0.000 2.046 81 L HA -0.078 4.267 4.340 0.007 0.000 0.208 81 L C 2.177 179.049 176.870 0.002 0.000 1.077 81 L CA 1.029 55.887 54.840 0.030 0.000 0.747 81 L CB -0.208 41.925 42.059 0.122 0.000 0.896 81 L HN 0.332 nan 8.230 nan 0.000 0.432 82 K N 0.241 120.599 120.400 -0.070 0.000 2.034 82 K HA -0.195 4.130 4.320 0.007 0.000 0.214 82 K C 2.122 178.634 176.600 -0.147 0.000 1.051 82 K CA 1.696 57.888 56.287 -0.159 0.000 0.931 82 K CB -0.630 31.700 32.500 -0.283 0.000 0.715 82 K HN 0.445 nan 8.250 nan 0.000 0.446 83 G N 0.153 108.862 108.800 -0.152 0.000 2.422 83 G HA2 -0.200 3.764 3.960 0.007 0.000 0.218 83 G HA3 -0.200 3.764 3.960 0.007 0.000 0.218 83 G C 1.434 176.206 174.900 -0.214 0.000 1.140 83 G CA 1.169 46.174 45.100 -0.160 0.000 0.775 83 G HN 0.244 nan 8.290 nan 0.000 0.545 84 T N 0.053 114.428 114.554 -0.298 0.000 2.746 84 T HA -0.105 4.249 4.350 0.007 0.000 0.267 84 T C 1.710 176.094 174.700 -0.526 0.000 1.039 84 T CA 1.075 62.873 62.100 -0.505 0.000 1.142 84 T CB -0.301 68.145 68.868 -0.702 0.000 0.866 84 T HN 0.455 nan 8.240 nan 0.000 0.444 85 Y N 0.379 120.580 120.300 -0.166 0.000 2.485 85 Y HA 0.544 5.099 4.550 0.009 0.000 0.260 85 Y C 2.220 178.035 175.900 -0.142 0.000 1.173 85 Y CA -0.429 57.567 58.100 -0.173 0.000 1.252 85 Y CB -0.261 38.065 38.460 -0.224 0.000 1.123 85 Y HN 0.163 nan 8.280 nan 0.000 0.524 86 A N 0.893 123.695 122.820 -0.030 0.000 1.873 86 A HA -0.311 4.013 4.320 0.007 0.000 0.218 86 A C 2.148 179.720 177.584 -0.021 0.000 1.193 86 A CA 2.317 54.336 52.037 -0.030 0.000 0.629 86 A CB -0.405 18.560 19.000 -0.058 0.000 0.826 86 A HN 0.361 nan 8.150 nan 0.000 0.447 87 K N -0.382 120.000 120.400 -0.030 0.000 2.057 87 K HA 0.038 4.363 4.320 0.007 0.000 0.206 87 K C 1.784 178.387 176.600 0.004 0.000 1.050 87 K CA 1.264 57.538 56.287 -0.021 0.000 0.935 87 K CB -0.395 32.087 32.500 -0.030 0.000 0.715 87 K HN 0.465 nan 8.250 nan 0.000 0.439 88 L N 0.061 121.305 121.223 0.035 0.000 2.201 88 L HA -0.112 4.233 4.340 0.007 0.000 0.212 88 L C 2.441 179.378 176.870 0.112 0.000 1.105 88 L CA 1.009 55.915 54.840 0.109 0.000 0.775 88 L CB -0.457 41.687 42.059 0.142 0.000 0.913 88 L HN 0.257 nan 8.230 nan 0.000 0.440 89 S N 0.428 116.129 115.700 0.001 0.000 2.359 89 S HA -0.253 4.221 4.470 0.007 0.000 0.224 89 S C 1.917 176.487 174.600 -0.051 0.000 1.035 89 S CA 1.942 60.109 58.200 -0.055 0.000 1.018 89 S CB -0.107 63.067 63.200 -0.042 0.000 0.876 89 S HN 0.678 nan 8.310 nan 0.000 0.448 90 E N 0.501 120.673 120.200 -0.046 0.000 2.106 90 E HA -0.141 4.213 4.350 0.007 0.000 0.192 90 E C 2.134 178.684 176.600 -0.083 0.000 0.984 90 E CA 1.264 57.620 56.400 -0.073 0.000 0.806 90 E CB -0.540 29.128 29.700 -0.054 0.000 0.750 90 E HN 0.486 nan 8.360 nan 0.000 0.458 91 L N 1.028 122.219 121.223 -0.054 0.000 1.994 91 L HA -0.151 4.194 4.340 0.007 0.000 0.208 91 L C 2.054 178.826 176.870 -0.164 0.000 1.071 91 L CA 2.207 56.981 54.840 -0.110 0.000 0.745 91 L CB -0.657 41.332 42.059 -0.116 0.000 0.892 91 L HN 0.125 nan 8.230 nan 0.000 0.431 92 H N -1.975 117.051 119.070 -0.074 0.000 2.428 92 H HA -0.043 4.517 4.556 0.007 0.000 0.296 92 H C 2.143 177.477 175.328 0.010 0.000 1.062 92 H CA 1.733 57.783 56.048 0.003 0.000 1.350 92 H CB -0.172 29.652 29.762 0.103 0.000 1.403 92 H HN 0.427 nan 8.280 nan 0.000 0.533 93 C N -0.370 118.927 119.300 -0.005 0.000 2.611 93 C HA 0.011 4.475 4.460 0.007 0.000 0.283 93 C C 2.135 176.950 174.990 -0.292 0.000 1.340 93 C CA 0.262 59.157 59.018 -0.205 0.000 1.716 93 C CB -0.001 27.316 27.740 -0.706 0.000 2.134 93 C HN 0.582 nan 8.230 nan 0.000 0.526 94 D N 0.830 121.056 120.400 -0.291 0.000 2.213 94 D HA -0.071 4.573 4.640 0.007 0.000 0.205 94 D C 2.000 178.019 176.300 -0.467 0.000 0.961 94 D CA 1.092 54.909 54.000 -0.304 0.000 0.853 94 D CB -0.169 40.552 40.800 -0.132 0.000 0.967 94 D HN 0.534 nan 8.370 nan 0.000 0.496 95 K N 0.395 120.583 120.400 -0.352 0.000 2.121 95 K HA 0.098 4.423 4.320 0.007 0.000 0.203 95 K C 2.035 178.494 176.600 -0.235 0.000 1.041 95 K CA 0.374 56.518 56.287 -0.238 0.000 0.969 95 K CB 0.047 32.466 32.500 -0.135 0.000 0.799 95 K HN -0.032 nan 8.250 nan 0.000 0.456 96 L N -0.208 120.879 121.223 -0.227 0.000 2.354 96 L HA 0.102 4.447 4.340 0.007 0.000 0.212 96 L C -0.012 176.910 176.870 0.087 0.000 1.091 96 L CA 0.047 54.842 54.840 -0.075 0.000 0.828 96 L CB -0.261 41.689 42.059 -0.182 0.000 0.973 96 L HN 0.376 nan 8.230 nan 0.000 0.461 97 H N -0.501 118.633 119.070 0.107 0.000 2.748 97 H HA -0.098 4.462 4.556 0.007 0.000 0.322 97 H C -0.329 175.092 175.328 0.155 0.000 1.208 97 H CA 0.065 56.228 56.048 0.192 0.000 1.151 97 H CB -1.991 27.884 29.762 0.188 0.000 1.505 97 H HN 0.050 nan 8.280 nan 0.000 0.429 98 V N 1.342 121.274 119.914 0.031 0.000 2.508 98 V HA -0.005 4.120 4.120 0.007 0.000 0.281 98 V C 1.267 177.287 176.094 -0.124 0.000 1.041 98 V CA -0.214 61.920 62.300 -0.277 0.000 1.016 98 V CB 1.594 33.158 31.823 -0.432 0.000 0.984 98 V HN 0.356 nan 8.190 nan 0.000 0.478 99 D N 8.103 128.436 120.400 -0.111 0.000 2.450 99 D HA 0.054 4.698 4.640 0.007 0.000 0.247 99 D C -1.224 174.779 176.300 -0.494 0.000 1.162 99 D CA -1.305 52.550 54.000 -0.242 0.000 0.879 99 D CB 1.923 42.644 40.800 -0.132 0.000 1.163 99 D HN 0.291 nan 8.370 nan 0.000 0.472 100 P HA -0.205 nan 4.420 nan 0.000 0.218 100 P C 1.029 178.108 177.300 -0.367 0.000 1.146 100 P CA 0.988 63.743 63.100 -0.576 0.000 0.813 100 P CB 0.381 32.038 31.700 -0.071 0.000 0.778 101 E N 0.816 120.875 120.200 -0.235 0.000 2.160 101 E HA -0.185 4.170 4.350 0.007 0.000 0.195 101 E C 1.803 178.348 176.600 -0.091 0.000 0.991 101 E CA 1.349 57.683 56.400 -0.110 0.000 0.810 101 E CB -0.906 28.746 29.700 -0.080 0.000 0.742 101 E HN 0.171 nan 8.360 nan 0.000 0.466 102 N N -0.355 118.250 118.700 -0.158 0.000 2.381 102 N HA -0.123 4.621 4.740 0.007 0.000 0.182 102 N C 1.265 176.779 175.510 0.007 0.000 1.025 102 N CA 0.918 53.928 53.050 -0.068 0.000 0.888 102 N CB -0.234 38.247 38.487 -0.011 0.000 0.965 102 N HN 0.245 nan 8.380 nan 0.000 0.438 103 F N 1.706 121.670 119.950 0.023 0.000 2.146 103 F HA 0.046 4.579 4.527 0.010 0.000 0.298 103 F C 2.401 178.216 175.800 0.026 0.000 1.096 103 F CA 0.526 58.521 58.000 -0.009 0.000 1.275 103 F CB -0.676 38.283 39.000 -0.069 0.000 1.008 103 F HN -0.056 nan 8.300 nan 0.000 0.480 104 R N 0.219 120.830 120.500 0.184 0.000 2.075 104 R HA -0.100 4.245 4.340 0.007 0.000 0.232 104 R C 2.258 178.616 176.300 0.096 0.000 1.126 104 R CA 1.201 57.376 56.100 0.126 0.000 0.963 104 R CB -0.818 29.530 30.300 0.081 0.000 0.858 104 R HN 0.307 nan 8.270 nan 0.000 0.435 105 L N 0.499 121.742 121.223 0.034 0.000 2.046 105 L HA -0.190 4.154 4.340 0.007 0.000 0.208 105 L C 2.420 179.326 176.870 0.060 0.000 1.077 105 L CA 0.759 55.573 54.840 -0.044 0.000 0.747 105 L CB -0.364 41.511 42.059 -0.307 0.000 0.896 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N -0.023 121.271 121.223 0.118 0.000 2.093 106 L HA -0.038 4.306 4.340 0.007 0.000 0.208 106 L C 2.311 179.295 176.870 0.190 0.000 1.085 106 L CA 1.993 56.941 54.840 0.180 0.000 0.755 106 L CB -1.028 41.177 42.059 0.243 0.000 0.904 106 L HN 0.120 nan 8.230 nan 0.000 0.435 107 G N -0.726 108.212 108.800 0.230 0.000 2.418 107 G HA2 -0.315 3.649 3.960 0.007 0.000 0.217 107 G HA3 -0.315 3.649 3.960 0.007 0.000 0.217 107 G C 1.435 176.403 174.900 0.113 0.000 1.158 107 G CA 1.034 46.261 45.100 0.212 0.000 0.771 107 G HN 0.588 nan 8.290 nan 0.000 0.545 108 N N -0.259 118.512 118.700 0.119 0.000 2.331 108 N HA -0.041 4.704 4.740 0.007 0.000 0.180 108 N C 2.150 177.714 175.510 0.090 0.000 1.019 108 N CA 0.474 53.588 53.050 0.108 0.000 0.881 108 N CB 0.081 38.638 38.487 0.116 0.000 0.972 108 N HN 0.176 nan 8.380 nan 0.000 0.435 109 V N 1.319 121.292 119.914 0.098 0.000 2.358 109 V HA -0.175 3.950 4.120 0.007 0.000 0.246 109 V C 2.184 178.269 176.094 -0.016 0.000 1.047 109 V CA 1.074 63.416 62.300 0.070 0.000 1.035 109 V CB -0.392 31.498 31.823 0.111 0.000 0.658 109 V HN 0.286 nan 8.190 nan 0.000 0.452 110 L N 0.134 121.322 121.223 -0.059 0.000 2.012 110 L HA -0.135 4.209 4.340 0.007 0.000 0.210 110 L C 2.380 179.142 176.870 -0.180 0.000 1.073 110 L CA 1.911 56.649 54.840 -0.169 0.000 0.748 110 L CB -0.538 41.318 42.059 -0.339 0.000 0.891 110 L HN 0.134 nan 8.230 nan 0.000 0.431 111 V N -1.149 118.712 119.914 -0.089 0.000 2.332 111 V HA -0.308 3.816 4.120 0.007 0.000 0.248 111 V C 2.503 178.503 176.094 -0.157 0.000 1.055 111 V CA 1.725 63.987 62.300 -0.062 0.000 1.038 111 V CB -0.625 31.282 31.823 0.140 0.000 0.651 111 V HN 0.373 nan 8.190 nan 0.000 0.450 112 V N -0.339 119.533 119.914 -0.070 0.000 2.358 112 V HA -0.206 3.918 4.120 0.007 0.000 0.246 112 V C 2.403 178.423 176.094 -0.123 0.000 1.047 112 V CA 1.904 64.168 62.300 -0.061 0.000 1.035 112 V CB -0.337 31.483 31.823 -0.005 0.000 0.658 112 V HN 0.426 nan 8.190 nan 0.000 0.452 113 V N -0.150 119.683 119.914 -0.135 0.000 2.343 113 V HA -0.252 3.873 4.120 0.007 0.000 0.247 113 V C 2.290 178.282 176.094 -0.171 0.000 1.051 113 V CA 1.846 64.076 62.300 -0.117 0.000 1.036 113 V CB -0.611 31.121 31.823 -0.151 0.000 0.654 113 V HN 0.439 nan 8.190 nan 0.000 0.451 114 L N 0.187 121.186 121.223 -0.373 0.000 2.046 114 L HA -0.154 4.190 4.340 0.007 0.000 0.208 114 L C 2.813 179.344 176.870 -0.566 0.000 1.077 114 L CA 1.556 56.098 54.840 -0.498 0.000 0.747 114 L CB -0.921 40.592 42.059 -0.910 0.000 0.896 114 L HN 0.355 nan 8.230 nan 0.000 0.432 115 A N 0.124 122.458 122.820 -0.811 0.000 1.892 115 A HA -0.285 4.039 4.320 0.007 0.000 0.218 115 A C 2.470 180.007 177.584 -0.077 0.000 1.188 115 A CA 2.052 53.891 52.037 -0.330 0.000 0.631 115 A CB -0.693 18.265 19.000 -0.070 0.000 0.822 115 A HN 0.342 nan 8.150 nan 0.000 0.447 116 R N -1.623 118.832 120.500 -0.077 0.000 2.105 116 R HA -0.201 4.144 4.340 0.007 0.000 0.239 116 R C 1.994 178.221 176.300 -0.120 0.000 1.135 116 R CA 1.999 58.064 56.100 -0.057 0.000 0.967 116 R CB -0.330 29.953 30.300 -0.028 0.000 0.861 116 R HN 0.705 nan 8.270 nan 0.000 0.442 117 H N -1.882 117.047 119.070 -0.235 0.000 2.436 117 H HA 0.015 4.575 4.556 0.007 0.000 0.294 117 H C 0.831 175.795 175.328 -0.606 0.000 1.048 117 H CA 1.504 57.292 56.048 -0.434 0.000 1.353 117 H CB 0.226 29.659 29.762 -0.548 0.000 1.414 117 H HN 0.171 nan 8.280 nan 0.000 0.536 118 F N -1.090 118.851 119.950 -0.016 0.000 2.706 118 F HA 0.273 4.804 4.527 0.006 0.000 0.308 118 F C 1.833 177.662 175.800 0.048 0.000 1.095 118 F CA 0.389 58.400 58.000 0.019 0.000 1.244 118 F CB 0.529 39.555 39.000 0.043 0.000 1.063 118 F HN 0.292 nan 8.300 nan 0.000 0.582 119 G N 2.067 110.955 108.800 0.146 0.000 2.561 119 G HA2 -0.442 3.523 3.960 0.007 0.000 0.289 119 G HA3 -0.442 3.523 3.960 0.007 0.000 0.289 119 G C 1.187 176.183 174.900 0.160 0.000 1.169 119 G CA 0.617 45.781 45.100 0.107 0.000 0.980 119 G HN 0.444 nan 8.290 nan 0.000 0.550 120 K N 1.099 121.570 120.400 0.120 0.000 2.432 120 K HA 0.250 4.575 4.320 0.007 0.000 0.196 120 K C 1.967 178.639 176.600 0.121 0.000 1.038 120 K CA 1.545 57.896 56.287 0.107 0.000 0.986 120 K CB 0.133 32.672 32.500 0.066 0.000 0.782 120 K HN 0.583 nan 8.250 nan 0.000 0.485 121 E N 0.632 120.932 120.200 0.167 0.000 2.204 121 E HA -0.139 4.215 4.350 0.007 0.000 0.195 121 E C -0.296 176.412 176.600 0.181 0.000 0.990 121 E CA 0.424 56.925 56.400 0.169 0.000 0.821 121 E CB 0.035 29.872 29.700 0.229 0.000 0.750 121 E HN 0.356 nan 8.360 nan 0.000 0.477 122 F N 2.705 122.699 119.950 0.073 0.000 2.640 122 F HA 0.080 4.610 4.527 0.006 0.000 0.354 122 F C 0.244 176.063 175.800 0.031 0.000 1.213 122 F CA -0.255 57.765 58.000 0.032 0.000 1.314 122 F CB -0.485 38.544 39.000 0.049 0.000 1.679 122 F HN -0.170 nan 8.300 nan 0.000 0.622 123 T N 1.330 115.808 114.554 -0.127 0.000 2.802 123 T HA 0.129 4.483 4.350 0.007 0.000 0.305 123 T C -1.441 173.136 174.700 -0.205 0.000 1.053 123 T CA -1.266 60.767 62.100 -0.112 0.000 1.058 123 T CB 0.919 69.742 68.868 -0.076 0.000 0.988 123 T HN 0.178 nan 8.240 nan 0.000 0.539 124 P HA -0.093 nan 4.420 nan 0.000 0.216 124 P C 0.837 178.062 177.300 -0.126 0.000 1.153 124 P CA 1.299 64.339 63.100 -0.101 0.000 0.858 124 P CB -0.100 31.573 31.700 -0.045 0.000 0.789 125 D N -1.287 119.046 120.400 -0.112 0.000 2.117 125 D HA -0.135 4.509 4.640 0.007 0.000 0.197 125 D C 1.753 177.972 176.300 -0.136 0.000 0.987 125 D CA 0.779 54.718 54.000 -0.101 0.000 0.829 125 D CB -0.892 39.863 40.800 -0.075 0.000 0.961 125 D HN 0.033 nan 8.370 nan 0.000 0.460 126 L N 0.591 121.692 121.223 -0.203 0.000 2.072 126 L HA -0.083 4.261 4.340 0.007 0.000 0.205 126 L C 2.092 178.778 176.870 -0.306 0.000 1.079 126 L CA 1.627 56.335 54.840 -0.221 0.000 0.752 126 L CB -0.821 41.086 42.059 -0.253 0.000 0.906 126 L HN 0.021 nan 8.230 nan 0.000 0.436 127 Q N -0.585 118.832 119.800 -0.639 0.000 2.096 127 Q HA -0.241 4.103 4.340 0.007 0.000 0.204 127 Q C 2.037 177.992 176.000 -0.075 0.000 0.982 127 Q CA 2.026 57.527 55.803 -0.502 0.000 0.850 127 Q CB -0.170 28.328 28.738 -0.400 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.422 128 A N 0.514 123.282 122.820 -0.088 0.000 1.972 128 A HA -0.082 4.242 4.320 0.007 0.000 0.219 128 A C 2.210 179.779 177.584 -0.025 0.000 1.169 128 A CA 1.585 53.602 52.037 -0.032 0.000 0.635 128 A CB -0.730 18.243 19.000 -0.045 0.000 0.810 128 A HN 0.567 nan 8.150 nan 0.000 0.446 129 A N -1.594 121.196 122.820 -0.051 0.000 1.897 129 A HA -0.006 4.319 4.320 0.007 0.000 0.215 129 A C 2.039 179.565 177.584 -0.097 0.000 1.181 129 A CA 1.303 53.281 52.037 -0.098 0.000 0.620 129 A CB -0.740 18.167 19.000 -0.156 0.000 0.821 129 A HN 0.547 nan 8.150 nan 0.000 0.443 130 Y N 0.351 120.635 120.300 -0.028 0.000 2.333 130 Y HA -0.195 4.359 4.550 0.007 0.000 0.290 130 Y C 2.748 178.684 175.900 0.060 0.000 1.144 130 Y CA 1.554 59.683 58.100 0.048 0.000 1.228 130 Y CB 0.025 38.592 38.460 0.178 0.000 0.985 130 Y HN 0.305 nan 8.280 nan 0.000 0.542 131 Q N 0.447 120.352 119.800 0.175 0.000 2.170 131 Q HA -0.180 4.164 4.340 0.007 0.000 0.203 131 Q C 1.948 177.993 176.000 0.076 0.000 0.976 131 Q CA 1.372 57.248 55.803 0.121 0.000 0.858 131 Q CB -0.242 28.549 28.738 0.088 0.000 0.907 131 Q HN 0.503 nan 8.270 nan 0.000 0.433 132 K N -0.172 120.247 120.400 0.032 0.000 2.062 132 K HA -0.052 4.272 4.320 0.007 0.000 0.205 132 K C 2.225 178.827 176.600 0.004 0.000 1.051 132 K CA 1.016 57.307 56.287 0.007 0.000 0.941 132 K CB -0.004 32.477 32.500 -0.031 0.000 0.719 132 K HN -0.042 nan 8.250 nan 0.000 0.440 133 V N 0.857 120.755 119.914 -0.026 0.000 2.261 133 V HA -0.231 3.893 4.120 0.007 0.000 0.246 133 V C 2.213 178.355 176.094 0.079 0.000 1.047 133 V CA 1.549 63.836 62.300 -0.021 0.000 1.015 133 V CB -0.368 31.379 31.823 -0.128 0.000 0.642 133 V HN 0.100 nan 8.190 nan 0.000 0.446 134 V N 0.109 120.108 119.914 0.141 0.000 2.407 134 V HA -0.261 3.864 4.120 0.007 0.000 0.248 134 V C 2.674 178.848 176.094 0.133 0.000 1.055 134 V CA 2.022 64.443 62.300 0.201 0.000 1.049 134 V CB -0.858 31.091 31.823 0.211 0.000 0.662 134 V HN 0.570 nan 8.190 nan 0.000 0.455 135 A N 0.022 122.899 122.820 0.094 0.000 1.933 135 A HA -0.084 4.240 4.320 0.007 0.000 0.218 135 A C 2.375 179.985 177.584 0.043 0.000 1.175 135 A CA 1.890 53.969 52.037 0.071 0.000 0.628 135 A CB -1.052 17.985 19.000 0.062 0.000 0.814 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 G N -0.699 108.120 108.800 0.032 0.000 2.403 136 G HA2 -0.031 3.934 3.960 0.007 0.000 0.216 136 G HA3 -0.031 3.934 3.960 0.007 0.000 0.216 136 G C 1.481 176.359 174.900 -0.036 0.000 1.154 136 G CA 1.112 46.219 45.100 0.013 0.000 0.784 136 G HN 0.300 nan 8.290 nan 0.000 0.538 137 V N 1.676 121.544 119.914 -0.077 0.000 2.295 137 V HA -0.143 3.981 4.120 0.007 0.000 0.246 137 V C 3.332 179.176 176.094 -0.417 0.000 1.049 137 V CA 2.035 64.125 62.300 -0.348 0.000 1.024 137 V CB -0.957 30.645 31.823 -0.368 0.000 0.648 137 V HN 0.461 nan 8.190 nan 0.000 0.447 138 A N 0.266 122.985 122.820 -0.168 0.000 1.865 138 A HA -0.311 4.013 4.320 0.007 0.000 0.217 138 A C 2.233 179.814 177.584 -0.005 0.000 1.191 138 A CA 2.277 54.283 52.037 -0.052 0.000 0.623 138 A CB -0.917 18.149 19.000 0.111 0.000 0.826 138 A HN 0.614 nan 8.150 nan 0.000 0.444 139 N N 0.099 118.808 118.700 0.015 0.000 2.223 139 N HA -0.114 4.630 4.740 0.007 0.000 0.185 139 N C 1.867 177.396 175.510 0.032 0.000 1.016 139 N CA 1.273 54.357 53.050 0.057 0.000 0.863 139 N CB -0.172 38.349 38.487 0.058 0.000 0.983 139 N HN 0.398 nan 8.380 nan 0.000 0.429 140 A N 1.055 123.843 122.820 -0.053 0.000 1.929 140 A HA 0.004 4.328 4.320 0.007 0.000 0.216 140 A C 2.234 179.759 177.584 -0.099 0.000 1.176 140 A CA 0.543 52.551 52.037 -0.048 0.000 0.628 140 A CB -0.460 18.554 19.000 0.022 0.000 0.816 140 A HN 0.305 nan 8.150 nan 0.000 0.444 141 L N -1.011 120.020 121.223 -0.320 0.000 2.291 141 L HA -0.039 4.306 4.340 0.007 0.000 0.214 141 L C 2.547 179.274 176.870 -0.237 0.000 1.120 141 L CA 0.738 55.279 54.840 -0.498 0.000 0.799 141 L CB -0.097 41.255 42.059 -1.179 0.000 0.925 141 L HN 0.412 nan 8.230 nan 0.000 0.446 142 A N -2.069 120.779 122.820 0.047 0.000 2.275 142 A HA -0.114 4.211 4.320 0.007 0.000 0.212 142 A C 1.742 179.438 177.584 0.186 0.000 1.201 142 A CA 0.170 52.402 52.037 0.325 0.000 0.843 142 A CB -0.614 18.642 19.000 0.427 0.000 0.873 142 A HN 0.392 nan 8.150 nan 0.000 0.492 143 H N 0.487 119.554 119.070 -0.005 0.000 2.422 143 H HA -0.053 4.507 4.556 0.007 0.000 0.298 143 H C 1.998 177.297 175.328 -0.049 0.000 1.098 143 H CA 1.609 57.632 56.048 -0.041 0.000 1.315 143 H CB 0.124 29.845 29.762 -0.068 0.000 1.382 143 H HN 0.218 nan 8.280 nan 0.000 0.523 144 R N -0.304 120.134 120.500 -0.102 0.000 2.293 144 R HA -0.110 4.234 4.340 0.007 0.000 0.219 144 R C 0.872 177.047 176.300 -0.207 0.000 1.091 144 R CA 0.926 56.907 56.100 -0.198 0.000 1.004 144 R CB -0.378 29.765 30.300 -0.261 0.000 0.865 144 R HN 0.585 nan 8.270 nan 0.000 0.469 145 Y N -1.683 118.638 120.300 0.035 0.000 2.458 145 Y HA 0.092 4.648 4.550 0.010 0.000 0.256 145 Y C 0.338 176.288 175.900 0.083 0.000 1.159 145 Y CA -0.293 57.843 58.100 0.060 0.000 1.261 145 Y CB 0.071 38.579 38.460 0.080 0.000 1.119 145 Y HN 0.198 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.059 119.070 -0.019 0.000 2.539 146 H HA 0.000 4.560 4.556 0.007 0.000 0.296 146 H CA 0.000 55.991 56.048 -0.094 0.000 1.023 146 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496