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 3qje_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KALGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.144 176.094 0.084 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 H N 0.337 119.382 119.070 -0.042 0.000 2.680 2 H HA -0.119 4.444 4.556 0.011 0.000 0.328 2 H C -0.912 174.390 175.328 -0.043 0.000 1.139 2 H CA 0.437 56.462 56.048 -0.039 0.000 1.124 2 H CB -0.481 29.264 29.762 -0.029 0.000 1.584 2 H HN 0.665 nan 8.280 nan 0.000 0.410 3 L N 2.962 124.183 121.223 -0.004 0.000 2.416 3 L HA 0.107 4.454 4.340 0.012 0.000 0.272 3 L C 1.583 178.396 176.870 -0.095 0.000 1.161 3 L CA 0.565 55.347 54.840 -0.097 0.000 0.845 3 L CB 0.968 42.972 42.059 -0.092 0.000 1.119 3 L HN 0.546 nan 8.230 nan 0.000 0.464 4 T N 0.143 114.607 114.554 -0.149 0.000 2.795 4 T HA 0.082 4.439 4.350 0.012 0.000 0.314 4 T C -1.773 172.894 174.700 -0.055 0.000 1.069 4 T CA -1.322 60.720 62.100 -0.098 0.000 1.071 4 T CB 0.651 69.458 68.868 -0.102 0.000 0.988 4 T HN 0.385 nan 8.240 nan 0.000 0.543 5 P HA -0.111 nan 4.420 nan 0.000 0.216 5 P C 1.200 178.478 177.300 -0.036 0.000 1.153 5 P CA 1.343 64.427 63.100 -0.027 0.000 0.858 5 P CB -0.007 31.683 31.700 -0.016 0.000 0.789 6 E N -0.606 119.571 120.200 -0.040 0.000 2.158 6 E HA -0.116 4.241 4.350 0.012 0.000 0.191 6 E C 1.922 178.491 176.600 -0.051 0.000 0.982 6 E CA 0.750 57.126 56.400 -0.039 0.000 0.823 6 E CB -0.513 29.166 29.700 -0.035 0.000 0.766 6 E HN 0.393 nan 8.360 nan 0.000 0.468 7 E N 1.264 121.423 120.200 -0.069 0.000 2.072 7 E HA -0.143 4.213 4.350 0.012 0.000 0.191 7 E C 1.861 178.396 176.600 -0.109 0.000 0.985 7 E CA 0.792 57.137 56.400 -0.091 0.000 0.801 7 E CB 0.008 29.643 29.700 -0.108 0.000 0.750 7 E HN 0.146 nan 8.360 nan 0.000 0.452 8 K N 0.516 120.858 120.400 -0.095 0.000 2.032 8 K HA -0.161 4.166 4.320 0.012 0.000 0.209 8 K C 2.439 178.993 176.600 -0.077 0.000 1.048 8 K CA 1.438 57.665 56.287 -0.099 0.000 0.927 8 K CB -0.264 32.192 32.500 -0.074 0.000 0.712 8 K HN -0.023 nan 8.250 nan 0.000 0.441 9 S N 0.461 116.131 115.700 -0.049 0.000 2.382 9 S HA -0.132 4.345 4.470 0.012 0.000 0.228 9 S C 2.028 176.623 174.600 -0.009 0.000 1.027 9 S CA 1.213 59.398 58.200 -0.025 0.000 0.991 9 S CB -0.128 63.061 63.200 -0.018 0.000 0.823 9 S HN 0.355 nan 8.310 nan 0.000 0.469 10 A N 0.801 123.609 122.820 -0.020 0.000 1.898 10 A HA 0.076 4.403 4.320 0.012 0.000 0.216 10 A C 2.348 179.969 177.584 0.061 0.000 1.181 10 A CA 1.567 53.613 52.037 0.014 0.000 0.620 10 A CB -0.977 18.021 19.000 -0.002 0.000 0.819 10 A HN 0.457 nan 8.150 nan 0.000 0.442 11 V N -0.274 119.607 119.914 -0.054 0.000 2.261 11 V HA -0.242 3.885 4.120 0.012 0.000 0.246 11 V C 2.756 178.924 176.094 0.123 0.000 1.047 11 V CA 2.549 64.771 62.300 -0.130 0.000 1.015 11 V CB -1.356 30.210 31.823 -0.428 0.000 0.642 11 V HN 0.586 nan 8.190 nan 0.000 0.446 12 T N 0.390 114.973 114.554 0.047 0.000 2.684 12 T HA -0.211 4.146 4.350 0.012 0.000 0.267 12 T C 2.071 176.868 174.700 0.162 0.000 1.036 12 T CA 1.814 63.975 62.100 0.101 0.000 1.148 12 T CB -0.525 68.361 68.868 0.031 0.000 0.863 12 T HN 0.580 nan 8.240 nan 0.000 0.436 13 A N 1.101 123.988 122.820 0.111 0.000 1.865 13 A HA -0.075 4.252 4.320 0.012 0.000 0.217 13 A C 2.278 179.925 177.584 0.104 0.000 1.191 13 A CA 1.626 53.717 52.037 0.091 0.000 0.623 13 A CB -0.960 18.072 19.000 0.054 0.000 0.826 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.503 119.805 121.223 0.143 0.000 2.093 14 L HA -0.108 4.239 4.340 0.012 0.000 0.208 14 L C 2.298 179.247 176.870 0.132 0.000 1.085 14 L CA 1.634 56.498 54.840 0.040 0.000 0.755 14 L CB -0.413 41.699 42.059 0.087 0.000 0.904 14 L HN 0.690 nan 8.230 nan 0.000 0.435 15 W N 0.190 121.574 121.300 0.140 0.000 2.425 15 W HA -0.096 4.570 4.660 0.010 0.000 0.277 15 W C 1.934 178.522 176.519 0.116 0.000 1.231 15 W CA 1.080 58.528 57.345 0.171 0.000 1.248 15 W CB -0.279 29.311 29.460 0.217 0.000 1.117 15 W HN 0.385 nan 8.180 nan 0.000 0.568 16 G N 0.869 109.791 108.800 0.205 0.000 2.499 16 G HA2 -0.298 3.669 3.960 0.012 0.000 0.221 16 G HA3 -0.298 3.669 3.960 0.012 0.000 0.221 16 G C 1.423 176.345 174.900 0.037 0.000 1.109 16 G CA 0.819 45.982 45.100 0.104 0.000 0.749 16 G HN 0.309 nan 8.290 nan 0.000 0.568 17 K N -0.417 120.003 120.400 0.034 0.000 2.367 17 K HA 0.261 4.588 4.320 0.012 0.000 0.194 17 K C 0.032 176.698 176.600 0.110 0.000 1.027 17 K CA -0.283 56.067 56.287 0.106 0.000 1.075 17 K CB 1.168 33.793 32.500 0.209 0.000 0.845 17 K HN 0.111 nan 8.250 nan 0.000 0.529 18 V N 3.071 122.920 119.914 -0.109 0.000 2.498 18 V HA 0.023 4.150 4.120 0.012 0.000 0.279 18 V C 0.140 176.030 176.094 -0.340 0.000 1.048 18 V CA -0.786 61.332 62.300 -0.304 0.000 0.967 18 V CB 1.003 32.319 31.823 -0.844 0.000 0.988 18 V HN 0.261 nan 8.190 nan 0.000 0.473 19 N N 4.846 123.366 118.700 -0.299 0.000 2.448 19 N HA 0.084 4.831 4.740 0.012 0.000 0.250 19 N C 0.837 176.201 175.510 -0.243 0.000 1.136 19 N CA 0.036 52.948 53.050 -0.229 0.000 0.953 19 N CB 1.506 39.877 38.487 -0.193 0.000 1.251 19 N HN 0.420 nan 8.380 nan 0.000 0.502 20 V N 3.163 122.959 119.914 -0.198 0.000 2.407 20 V HA -0.236 3.891 4.120 0.012 0.000 0.248 20 V C 1.455 177.517 176.094 -0.052 0.000 1.055 20 V CA 1.631 63.859 62.300 -0.119 0.000 1.049 20 V CB -0.368 31.480 31.823 0.041 0.000 0.662 20 V HN 0.529 nan 8.190 nan 0.000 0.455 21 D N -0.089 120.284 120.400 -0.044 0.000 2.087 21 D HA -0.198 4.449 4.640 0.012 0.000 0.192 21 D C 2.178 178.439 176.300 -0.065 0.000 0.993 21 D CA 1.716 55.696 54.000 -0.032 0.000 0.828 21 D CB -0.265 40.518 40.800 -0.027 0.000 0.968 21 D HN 0.570 nan 8.370 nan 0.000 0.448 22 E N 0.176 120.314 120.200 -0.104 0.000 2.038 22 E HA -0.167 4.190 4.350 0.012 0.000 0.195 22 E C 2.065 178.574 176.600 -0.153 0.000 1.000 22 E CA 1.068 57.390 56.400 -0.129 0.000 0.803 22 E CB 0.058 29.657 29.700 -0.168 0.000 0.750 22 E HN 0.017 nan 8.360 nan 0.000 0.448 23 V N 0.419 120.210 119.914 -0.204 0.000 2.427 23 V HA -0.177 3.950 4.120 0.012 0.000 0.248 23 V C 2.315 178.335 176.094 -0.123 0.000 1.051 23 V CA 1.806 63.978 62.300 -0.213 0.000 1.048 23 V CB -0.782 30.864 31.823 -0.294 0.000 0.666 23 V HN 0.510 nan 8.190 nan 0.000 0.456 24 G N 0.110 108.865 108.800 -0.075 0.000 2.418 24 G HA2 -0.143 3.824 3.960 0.012 0.000 0.217 24 G HA3 -0.143 3.824 3.960 0.012 0.000 0.217 24 G C 1.626 176.507 174.900 -0.032 0.000 1.158 24 G CA 0.901 45.986 45.100 -0.026 0.000 0.771 24 G HN 0.572 nan 8.290 nan 0.000 0.545 25 G N 0.539 109.314 108.800 -0.041 0.000 2.408 25 G HA2 -0.134 3.832 3.960 0.012 0.000 0.217 25 G HA3 -0.134 3.832 3.960 0.012 0.000 0.217 25 G C 1.604 176.472 174.900 -0.054 0.000 1.150 25 G CA 1.326 46.402 45.100 -0.041 0.000 0.776 25 G HN 0.502 nan 8.290 nan 0.000 0.542 26 E N 1.011 121.169 120.200 -0.069 0.000 2.047 26 E HA 0.051 4.408 4.350 0.012 0.000 0.191 26 E C 2.670 179.232 176.600 -0.063 0.000 0.987 26 E CA 1.528 57.888 56.400 -0.068 0.000 0.799 26 E CB -0.548 29.101 29.700 -0.085 0.000 0.752 26 E HN 0.263 nan 8.360 nan 0.000 0.449 27 A N 0.496 123.275 122.820 -0.069 0.000 1.873 27 A HA -0.112 4.215 4.320 0.012 0.000 0.215 27 A C 2.226 179.783 177.584 -0.046 0.000 1.186 27 A CA 1.512 53.514 52.037 -0.059 0.000 0.616 27 A CB -0.925 18.031 19.000 -0.073 0.000 0.823 27 A HN 0.389 nan 8.150 nan 0.000 0.442 28 L N 0.216 121.410 121.223 -0.047 0.000 2.083 28 L HA -0.044 4.303 4.340 0.012 0.000 0.209 28 L C 2.382 179.196 176.870 -0.092 0.000 1.083 28 L CA 2.256 57.059 54.840 -0.062 0.000 0.752 28 L CB -1.016 41.004 42.059 -0.065 0.000 0.899 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 G N -0.873 107.879 108.800 -0.079 0.000 2.421 29 G HA2 -0.253 3.714 3.960 0.012 0.000 0.216 29 G HA3 -0.253 3.714 3.960 0.012 0.000 0.216 29 G C 1.729 176.582 174.900 -0.078 0.000 1.171 29 G CA 0.695 45.747 45.100 -0.079 0.000 0.775 29 G HN 0.385 nan 8.290 nan 0.000 0.543 30 R N -0.502 119.955 120.500 -0.070 0.000 2.120 30 R HA -0.006 4.341 4.340 0.012 0.000 0.234 30 R C 2.468 178.717 176.300 -0.085 0.000 1.123 30 R CA 0.948 56.998 56.100 -0.083 0.000 0.975 30 R CB -0.500 29.755 30.300 -0.074 0.000 0.866 30 R HN 0.373 nan 8.270 nan 0.000 0.446 31 L N 0.879 122.081 121.223 -0.036 0.000 2.012 31 L HA -0.180 4.167 4.340 0.012 0.000 0.210 31 L C 1.775 178.624 176.870 -0.035 0.000 1.073 31 L CA 1.763 56.623 54.840 0.032 0.000 0.748 31 L CB -0.327 41.757 42.059 0.042 0.000 0.891 31 L HN 0.047 nan 8.230 nan 0.000 0.431 32 L N -1.562 119.616 121.223 -0.075 0.000 2.291 32 L HA -0.066 4.281 4.340 0.012 0.000 0.214 32 L C 2.261 179.065 176.870 -0.110 0.000 1.120 32 L CA 0.896 55.685 54.840 -0.085 0.000 0.799 32 L CB -0.797 41.209 42.059 -0.090 0.000 0.925 32 L HN 0.093 nan 8.230 nan 0.000 0.446 33 V N -1.895 117.942 119.914 -0.128 0.000 2.379 33 V HA -0.111 4.015 4.120 0.012 0.000 0.243 33 V C 2.207 178.168 176.094 -0.222 0.000 1.035 33 V CA 1.029 63.246 62.300 -0.139 0.000 1.035 33 V CB 0.087 31.840 31.823 -0.117 0.000 0.673 33 V HN 0.180 nan 8.190 nan 0.000 0.457 34 V N -1.405 118.305 119.914 -0.340 0.000 2.591 34 V HA -0.062 4.065 4.120 0.012 0.000 0.249 34 V C 0.656 176.211 176.094 -0.898 0.000 1.053 34 V CA 1.160 63.096 62.300 -0.608 0.000 1.068 34 V CB -0.488 30.870 31.823 -0.775 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N -0.470 119.571 120.300 -0.432 0.000 2.837 35 Y HA 0.410 4.966 4.550 0.011 0.000 0.356 35 Y C -1.995 173.351 175.900 -0.923 0.000 1.035 35 Y CA -2.864 54.624 58.100 -1.019 0.000 1.165 35 Y CB 0.425 38.233 38.460 -1.087 0.000 1.147 35 Y HN 0.173 nan 8.280 nan 0.000 0.628 36 P HA -0.156 nan 4.420 nan 0.000 0.222 36 P C 1.242 178.544 177.300 0.004 0.000 1.147 36 P CA 1.378 64.411 63.100 -0.111 0.000 0.790 36 P CB -0.064 31.651 31.700 0.025 0.000 0.780 37 W N 0.362 121.710 121.300 0.080 0.000 2.387 37 W HA -0.145 4.521 4.660 0.011 0.000 0.272 37 W C 1.529 178.070 176.519 0.036 0.000 1.224 37 W CA 1.494 58.859 57.345 0.035 0.000 1.210 37 W CB -2.598 26.877 29.460 0.025 0.000 1.125 37 W HN -0.052 nan 8.180 nan 0.000 0.572 38 T N -1.367 113.114 114.554 -0.121 0.000 3.025 38 T HA -0.189 4.168 4.350 0.012 0.000 0.270 38 T C 1.470 176.326 174.700 0.261 0.000 1.126 38 T CA 1.502 63.671 62.100 0.114 0.000 1.105 38 T CB -0.568 68.347 68.868 0.079 0.000 0.884 38 T HN 0.498 nan 8.240 nan 0.000 0.522 39 Q N 1.007 120.897 119.800 0.150 0.000 2.437 39 Q HA -0.043 4.304 4.340 0.012 0.000 0.210 39 Q C 2.481 178.518 176.000 0.061 0.000 0.972 39 Q CA 0.827 56.755 55.803 0.208 0.000 0.903 39 Q CB -0.306 28.496 28.738 0.107 0.000 0.967 39 Q HN 0.767 nan 8.270 nan 0.000 0.486 40 R N 0.016 120.422 120.500 -0.156 0.000 2.200 40 R HA -0.137 4.210 4.340 0.012 0.000 0.234 40 R C 0.835 176.795 176.300 -0.568 0.000 1.127 40 R CA 1.350 57.216 56.100 -0.390 0.000 0.989 40 R CB -0.341 29.631 30.300 -0.546 0.000 0.869 40 R HN 0.226 nan 8.270 nan 0.000 0.459 41 F N -0.489 119.269 119.950 -0.320 0.000 2.727 41 F HA 0.282 4.814 4.527 0.009 0.000 0.302 41 F C 0.254 175.415 175.800 -1.066 0.000 1.097 41 F CA -0.231 57.344 58.000 -0.707 0.000 1.330 41 F CB 0.485 38.903 39.000 -0.970 0.000 1.084 41 F HN -0.117 nan 8.300 nan 0.000 0.578 42 F N -0.415 119.452 119.950 -0.138 0.000 2.818 42 F HA 0.258 4.792 4.527 0.011 0.000 0.369 42 F C 1.324 177.044 175.800 -0.134 0.000 1.327 42 F CA -0.489 57.276 58.000 -0.391 0.000 1.211 42 F CB -0.012 38.667 39.000 -0.534 0.000 1.036 42 F HN -0.162 nan 8.300 nan 0.000 0.510 43 E N 0.311 120.525 120.200 0.025 0.000 2.153 43 E HA -0.167 4.189 4.350 0.012 0.000 0.194 43 E C 2.147 178.835 176.600 0.147 0.000 0.988 43 E CA 1.669 58.112 56.400 0.071 0.000 0.811 43 E CB -0.093 29.620 29.700 0.023 0.000 0.746 43 E HN 0.446 nan 8.360 nan 0.000 0.466 44 S N -0.580 115.250 115.700 0.217 0.000 2.558 44 S HA 0.074 4.551 4.470 0.012 0.000 0.217 44 S C 1.626 176.472 174.600 0.410 0.000 0.975 44 S CA -0.195 58.170 58.200 0.275 0.000 0.912 44 S CB -0.557 62.805 63.200 0.269 0.000 0.776 44 S HN 0.166 nan 8.310 nan 0.000 0.526 45 F N 2.653 122.684 119.950 0.134 0.000 2.771 45 F HA 0.240 4.772 4.527 0.008 0.000 0.299 45 F C 1.979 177.821 175.800 0.069 0.000 1.177 45 F CA 0.087 58.157 58.000 0.117 0.000 1.450 45 F CB -0.297 38.795 39.000 0.154 0.000 1.114 45 F HN 0.574 nan 8.300 nan 0.000 0.587 46 G N 0.569 109.499 108.800 0.216 0.000 2.498 46 G HA2 -0.334 3.633 3.960 0.012 0.000 0.245 46 G HA3 -0.334 3.633 3.960 0.012 0.000 0.245 46 G C -0.756 174.208 174.900 0.108 0.000 1.204 46 G CA -0.243 44.929 45.100 0.119 0.000 0.933 46 G HN 0.208 nan 8.290 nan 0.000 0.574 47 D N 1.144 121.586 120.400 0.070 0.000 2.363 47 D HA 0.419 5.066 4.640 0.012 0.000 0.263 47 D C 1.211 177.545 176.300 0.057 0.000 1.258 47 D CA 0.284 54.316 54.000 0.053 0.000 0.907 47 D CB 0.036 40.855 40.800 0.031 0.000 1.107 47 D HN 0.477 nan 8.370 nan 0.000 0.495 48 L N 2.786 124.043 121.223 0.056 0.000 3.229 48 L HA 0.084 4.431 4.340 0.012 0.000 0.286 48 L C 1.865 178.751 176.870 0.027 0.000 1.239 48 L CA -0.149 54.719 54.840 0.045 0.000 1.035 48 L CB 0.234 42.332 42.059 0.065 0.000 1.408 48 L HN 0.326 nan 8.230 nan 0.000 0.593 49 S N -1.350 114.364 115.700 0.024 0.000 2.406 49 S HA -0.028 4.449 4.470 0.012 0.000 0.228 49 S C 1.091 175.696 174.600 0.008 0.000 1.020 49 S CA 0.834 59.045 58.200 0.018 0.000 0.965 49 S CB -0.436 62.774 63.200 0.018 0.000 0.798 49 S HN 0.474 nan 8.310 nan 0.000 0.488 50 T N -2.700 111.855 114.554 0.003 0.000 2.916 50 T HA 0.599 4.956 4.350 0.012 0.000 0.292 50 T C -2.652 172.040 174.700 -0.014 0.000 1.064 50 T CA -1.993 60.103 62.100 -0.006 0.000 1.011 50 T CB 1.569 70.433 68.868 -0.006 0.000 1.152 50 T HN -0.214 nan 8.240 nan 0.000 0.510 51 P HA -0.053 nan 4.420 nan 0.000 0.215 51 P C 0.942 178.225 177.300 -0.028 0.000 1.157 51 P CA 1.118 64.198 63.100 -0.033 0.000 0.868 51 P CB -0.040 31.636 31.700 -0.039 0.000 0.788 52 D N -0.968 119.418 120.400 -0.022 0.000 2.178 52 D HA -0.107 4.540 4.640 0.012 0.000 0.201 52 D C 1.955 178.245 176.300 -0.016 0.000 0.980 52 D CA 1.454 55.443 54.000 -0.019 0.000 0.842 52 D CB -0.700 40.091 40.800 -0.016 0.000 0.948 52 D HN 0.079 nan 8.370 nan 0.000 0.472 53 A N 0.348 123.161 122.820 -0.011 0.000 1.897 53 A HA -0.093 4.234 4.320 0.012 0.000 0.215 53 A C 2.497 180.079 177.584 -0.003 0.000 1.181 53 A CA 0.931 52.966 52.037 -0.004 0.000 0.620 53 A CB -0.650 18.352 19.000 0.003 0.000 0.821 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N 0.197 120.105 119.914 -0.009 0.000 2.295 54 V HA -0.282 3.845 4.120 0.012 0.000 0.246 54 V C 2.688 178.768 176.094 -0.024 0.000 1.049 54 V CA 2.054 64.346 62.300 -0.014 0.000 1.024 54 V CB -0.652 31.153 31.823 -0.030 0.000 0.648 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.351 119.933 119.600 -0.029 0.000 2.175 55 M HA -0.008 4.479 4.480 0.012 0.000 0.264 55 M C 2.165 178.448 176.300 -0.029 0.000 1.063 55 M CA 1.923 57.203 55.300 -0.033 0.000 1.119 55 M CB -1.609 30.971 32.600 -0.034 0.000 1.377 55 M HN 0.435 nan 8.290 nan 0.000 0.415 56 G N 0.185 108.972 108.800 -0.023 0.000 2.985 56 G HA2 -0.090 3.877 3.960 0.012 0.000 0.209 56 G HA3 -0.090 3.877 3.960 0.012 0.000 0.209 56 G C 0.659 175.547 174.900 -0.021 0.000 1.165 56 G CA -0.259 44.828 45.100 -0.022 0.000 0.776 56 G HN 0.416 nan 8.290 nan 0.000 0.541 57 N N 1.568 120.259 118.700 -0.016 0.000 2.440 57 N HA 0.048 4.795 4.740 0.012 0.000 0.265 57 N C -1.048 174.440 175.510 -0.035 0.000 1.239 57 N CA -1.242 51.800 53.050 -0.014 0.000 0.909 57 N CB 1.979 40.475 38.487 0.014 0.000 1.066 57 N HN -0.005 nan 8.380 nan 0.000 0.474 58 P HA -0.129 nan 4.420 nan 0.000 0.217 58 P C 0.701 177.929 177.300 -0.120 0.000 1.150 58 P CA 1.388 64.446 63.100 -0.071 0.000 0.832 58 P CB 0.409 32.070 31.700 -0.066 0.000 0.787 59 K N -0.318 119.965 120.400 -0.196 0.000 2.097 59 K HA -0.028 4.299 4.320 0.012 0.000 0.205 59 K C 2.123 178.542 176.600 -0.301 0.000 1.050 59 K CA 0.983 57.006 56.287 -0.441 0.000 0.938 59 K CB -0.574 31.417 32.500 -0.849 0.000 0.718 59 K HN 0.011 nan 8.250 nan 0.000 0.442 60 V N 1.844 121.737 119.914 -0.035 0.000 2.307 60 V HA -0.249 3.878 4.120 0.012 0.000 0.245 60 V C 2.075 178.174 176.094 0.009 0.000 1.045 60 V CA 1.689 64.033 62.300 0.074 0.000 1.024 60 V CB -0.398 31.439 31.823 0.023 0.000 0.651 60 V HN 0.270 nan 8.190 nan 0.000 0.449 61 K N 0.320 120.705 120.400 -0.025 0.000 2.032 61 K HA -0.183 4.144 4.320 0.012 0.000 0.209 61 K C 2.331 178.922 176.600 -0.014 0.000 1.048 61 K CA 1.659 57.931 56.287 -0.026 0.000 0.927 61 K CB -0.498 31.980 32.500 -0.036 0.000 0.712 61 K HN 0.477 nan 8.250 nan 0.000 0.441 62 A N 1.165 123.966 122.820 -0.032 0.000 1.877 62 A HA -0.172 4.155 4.320 0.012 0.000 0.216 62 A C 2.108 179.713 177.584 0.036 0.000 1.186 62 A CA 1.324 53.350 52.037 -0.018 0.000 0.620 62 A CB -0.607 18.355 19.000 -0.064 0.000 0.822 62 A HN 0.250 nan 8.150 nan 0.000 0.443 63 L N 0.164 121.433 121.223 0.077 0.000 2.046 63 L HA 0.003 4.350 4.340 0.012 0.000 0.208 63 L C 2.441 179.394 176.870 0.138 0.000 1.077 63 L CA 2.221 57.169 54.840 0.179 0.000 0.747 63 L CB -1.143 41.143 42.059 0.379 0.000 0.896 63 L HN 0.329 nan 8.230 nan 0.000 0.432 64 G N -0.495 108.356 108.800 0.086 0.000 2.505 64 G HA2 -0.340 3.627 3.960 0.012 0.000 0.220 64 G HA3 -0.340 3.627 3.960 0.012 0.000 0.220 64 G C 1.695 176.635 174.900 0.067 0.000 1.145 64 G CA 1.139 46.273 45.100 0.055 0.000 0.761 64 G HN 0.430 nan 8.290 nan 0.000 0.571 65 K N 0.412 120.846 120.400 0.058 0.000 2.032 65 K HA -0.102 4.225 4.320 0.012 0.000 0.209 65 K C 2.641 179.304 176.600 0.104 0.000 1.048 65 K CA 1.493 57.819 56.287 0.065 0.000 0.927 65 K CB -0.196 32.331 32.500 0.044 0.000 0.712 65 K HN 0.276 nan 8.250 nan 0.000 0.441 66 K N 0.591 121.059 120.400 0.114 0.000 2.002 66 K HA -0.101 4.226 4.320 0.012 0.000 0.209 66 K C 2.214 178.919 176.600 0.176 0.000 1.048 66 K CA 1.286 57.657 56.287 0.139 0.000 0.930 66 K CB -0.317 32.266 32.500 0.139 0.000 0.714 66 K HN -0.076 nan 8.250 nan 0.000 0.438 67 V N 1.736 121.759 119.914 0.182 0.000 2.252 67 V HA -0.249 3.878 4.120 0.012 0.000 0.249 67 V C 2.239 178.465 176.094 0.222 0.000 1.056 67 V CA 1.654 64.074 62.300 0.201 0.000 1.022 67 V CB -0.359 31.572 31.823 0.180 0.000 0.641 67 V HN 0.238 nan 8.190 nan 0.000 0.445 68 L N 0.660 121.999 121.223 0.194 0.000 2.291 68 L HA 0.107 4.454 4.340 0.012 0.000 0.214 68 L C 2.298 179.394 176.870 0.376 0.000 1.120 68 L CA 1.806 56.806 54.840 0.267 0.000 0.799 68 L CB -1.034 41.133 42.059 0.179 0.000 0.925 68 L HN 0.293 nan 8.230 nan 0.000 0.446 69 G N -0.888 108.076 108.800 0.272 0.000 2.446 69 G HA2 -0.313 3.654 3.960 0.012 0.000 0.217 69 G HA3 -0.313 3.654 3.960 0.012 0.000 0.217 69 G C 1.628 176.691 174.900 0.272 0.000 1.168 69 G CA 0.781 46.035 45.100 0.257 0.000 0.771 69 G HN 0.539 nan 8.290 nan 0.000 0.551 70 A N 0.166 123.153 122.820 0.278 0.000 1.933 70 A HA 0.088 4.415 4.320 0.012 0.000 0.218 70 A C 2.177 180.012 177.584 0.418 0.000 1.175 70 A CA 1.535 53.754 52.037 0.304 0.000 0.628 70 A CB -0.537 18.664 19.000 0.335 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.444 71 F N 0.743 120.844 119.950 0.252 0.000 2.069 71 F HA -0.183 4.351 4.527 0.011 0.000 0.298 71 F C 2.785 178.632 175.800 0.077 0.000 1.113 71 F CA 1.977 60.080 58.000 0.173 0.000 1.214 71 F CB -0.405 38.655 39.000 0.100 0.000 0.978 71 F HN 0.246 nan 8.300 nan 0.000 0.474 72 S N 0.089 116.011 115.700 0.369 0.000 2.359 72 S HA -0.242 4.235 4.470 0.012 0.000 0.224 72 S C 1.828 176.431 174.600 0.004 0.000 1.035 72 S CA 1.962 60.286 58.200 0.208 0.000 1.018 72 S CB -0.693 62.881 63.200 0.624 0.000 0.876 72 S HN 0.501 nan 8.310 nan 0.000 0.448 73 D N 0.715 121.162 120.400 0.078 0.000 2.133 73 D HA -0.061 4.586 4.640 0.012 0.000 0.195 73 D C 2.046 178.288 176.300 -0.096 0.000 0.997 73 D CA 1.359 55.359 54.000 -0.001 0.000 0.840 73 D CB -1.086 39.731 40.800 0.028 0.000 0.947 73 D HN 0.563 nan 8.370 nan 0.000 0.452 74 G N 0.436 109.187 108.800 -0.082 0.000 2.471 74 G HA2 -0.147 3.820 3.960 0.012 0.000 0.219 74 G HA3 -0.147 3.820 3.960 0.012 0.000 0.219 74 G C 1.654 176.438 174.900 -0.193 0.000 1.125 74 G CA 0.015 45.056 45.100 -0.100 0.000 0.775 74 G HN 0.270 nan 8.290 nan 0.000 0.548 75 L N 0.455 121.468 121.223 -0.350 0.000 2.362 75 L HA 0.001 4.348 4.340 0.012 0.000 0.219 75 L C 3.003 179.675 176.870 -0.329 0.000 1.134 75 L CA 0.665 55.256 54.840 -0.416 0.000 0.807 75 L CB -0.187 41.519 42.059 -0.588 0.000 0.927 75 L HN 0.305 nan 8.230 nan 0.000 0.447 76 A N -1.331 121.255 122.820 -0.391 0.000 2.238 76 A HA -0.053 4.274 4.320 0.012 0.000 0.208 76 A C 0.539 177.709 177.584 -0.689 0.000 1.177 76 A CA 0.502 52.219 52.037 -0.533 0.000 0.804 76 A CB -0.594 18.021 19.000 -0.641 0.000 0.823 76 A HN 0.560 nan 8.150 nan 0.000 0.482 77 H N -1.383 117.605 119.070 -0.136 0.000 2.901 77 H HA 0.323 4.886 4.556 0.011 0.000 0.227 77 H C 0.649 175.911 175.328 -0.110 0.000 1.390 77 H CA -0.409 55.567 56.048 -0.121 0.000 1.120 77 H CB 0.222 29.897 29.762 -0.145 0.000 2.131 77 H HN 0.223 nan 8.280 nan 0.000 0.549 78 L N 0.042 121.235 121.223 -0.049 0.000 2.353 78 L HA -0.120 4.227 4.340 0.012 0.000 0.220 78 L C 1.113 177.965 176.870 -0.030 0.000 1.133 78 L CA 1.049 55.850 54.840 -0.065 0.000 0.798 78 L CB 0.079 42.073 42.059 -0.109 0.000 0.922 78 L HN 0.475 nan 8.230 nan 0.000 0.445 79 D N -0.385 120.007 120.400 -0.013 0.000 2.333 79 D HA -0.006 4.641 4.640 0.012 0.000 0.208 79 D C 0.649 176.936 176.300 -0.022 0.000 0.984 79 D CA 0.674 54.664 54.000 -0.015 0.000 0.873 79 D CB 0.182 40.974 40.800 -0.014 0.000 0.935 79 D HN 0.334 nan 8.370 nan 0.000 0.521 80 N N 0.667 119.359 118.700 -0.013 0.000 2.610 80 N HA 0.155 4.902 4.740 0.012 0.000 0.307 80 N C 1.223 176.710 175.510 -0.038 0.000 1.813 80 N CA 0.010 53.035 53.050 -0.042 0.000 0.901 80 N CB 1.291 39.735 38.487 -0.071 0.000 1.354 80 N HN 0.070 nan 8.380 nan 0.000 0.491 81 L N 0.397 121.621 121.223 0.001 0.000 2.083 81 L HA -0.114 4.233 4.340 0.012 0.000 0.209 81 L C 2.282 179.216 176.870 0.106 0.000 1.083 81 L CA 1.319 56.213 54.840 0.090 0.000 0.752 81 L CB -0.118 41.994 42.059 0.088 0.000 0.899 81 L HN 0.142 nan 8.230 nan 0.000 0.433 82 K N 0.042 120.435 120.400 -0.011 0.000 2.009 82 K HA -0.147 4.180 4.320 0.012 0.000 0.210 82 K C 2.143 178.730 176.600 -0.022 0.000 1.049 82 K CA 1.518 57.770 56.287 -0.058 0.000 0.929 82 K CB -0.589 31.760 32.500 -0.252 0.000 0.714 82 K HN 0.398 nan 8.250 nan 0.000 0.440 83 G N 0.668 109.429 108.800 -0.065 0.000 2.422 83 G HA2 -0.235 3.732 3.960 0.012 0.000 0.218 83 G HA3 -0.235 3.732 3.960 0.012 0.000 0.218 83 G C 1.491 176.313 174.900 -0.130 0.000 1.146 83 G CA 1.280 46.331 45.100 -0.082 0.000 0.769 83 G HN 0.225 nan 8.290 nan 0.000 0.547 84 T N 0.665 115.101 114.554 -0.196 0.000 2.720 84 T HA -0.077 4.280 4.350 0.012 0.000 0.268 84 T C 1.569 175.977 174.700 -0.487 0.000 1.037 84 T CA 0.993 62.850 62.100 -0.406 0.000 1.144 84 T CB -0.273 68.278 68.868 -0.528 0.000 0.864 84 T HN 0.292 nan 8.240 nan 0.000 0.444 85 F N 0.236 120.151 119.950 -0.060 0.000 2.639 85 F HA 0.527 5.060 4.527 0.010 0.000 0.302 85 F C 1.968 177.764 175.800 -0.006 0.000 1.097 85 F CA -0.542 57.431 58.000 -0.045 0.000 1.294 85 F CB -0.168 38.780 39.000 -0.088 0.000 1.027 85 F HN 0.067 nan 8.300 nan 0.000 0.550 86 A N 0.067 122.953 122.820 0.110 0.000 1.908 86 A HA -0.182 4.145 4.320 0.012 0.000 0.218 86 A C 2.288 179.933 177.584 0.102 0.000 1.181 86 A CA 2.524 54.630 52.037 0.115 0.000 0.627 86 A CB -1.056 17.986 19.000 0.071 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 T N 0.397 114.989 114.554 0.064 0.000 2.737 87 T HA -0.056 4.301 4.350 0.012 0.000 0.265 87 T C 1.797 176.560 174.700 0.105 0.000 1.038 87 T CA 1.410 63.546 62.100 0.060 0.000 1.144 87 T CB -0.357 68.526 68.868 0.025 0.000 0.866 87 T HN 0.359 nan 8.240 nan 0.000 0.434 88 L N 0.898 122.215 121.223 0.156 0.000 2.141 88 L HA -0.078 4.269 4.340 0.012 0.000 0.209 88 L C 2.856 179.912 176.870 0.310 0.000 1.094 88 L CA 0.901 55.894 54.840 0.256 0.000 0.763 88 L CB -0.577 41.667 42.059 0.308 0.000 0.908 88 L HN 0.301 nan 8.230 nan 0.000 0.437 89 S N -0.199 115.634 115.700 0.222 0.000 2.356 89 S HA -0.259 4.218 4.470 0.012 0.000 0.223 89 S C 1.956 176.653 174.600 0.162 0.000 1.032 89 S CA 1.693 60.041 58.200 0.246 0.000 1.005 89 S CB -0.100 63.251 63.200 0.251 0.000 0.867 89 S HN 0.457 nan 8.310 nan 0.000 0.449 90 E N -0.008 120.251 120.200 0.099 0.000 2.077 90 E HA -0.165 4.192 4.350 0.012 0.000 0.193 90 E C 2.154 178.741 176.600 -0.021 0.000 0.989 90 E CA 1.307 57.718 56.400 0.019 0.000 0.800 90 E CB -0.293 29.425 29.700 0.029 0.000 0.746 90 E HN 0.483 nan 8.360 nan 0.000 0.452 91 L N 0.959 122.200 121.223 0.029 0.000 1.990 91 L HA -0.241 4.106 4.340 0.012 0.000 0.213 91 L C 2.082 178.893 176.870 -0.099 0.000 1.072 91 L CA 2.287 57.108 54.840 -0.032 0.000 0.755 91 L CB -0.730 41.325 42.059 -0.007 0.000 0.889 91 L HN 0.210 nan 8.230 nan 0.000 0.432 92 H N -2.203 116.860 119.070 -0.013 0.000 2.423 92 H HA -0.147 4.418 4.556 0.015 0.000 0.297 92 H C 2.336 177.581 175.328 -0.138 0.000 1.075 92 H CA 1.681 57.755 56.048 0.043 0.000 1.342 92 H CB -0.439 29.542 29.762 0.365 0.000 1.395 92 H HN 0.579 nan 8.280 nan 0.000 0.530 93 C N 0.214 119.297 119.300 -0.363 0.000 2.576 93 C HA -0.071 4.396 4.460 0.012 0.000 0.281 93 C C 2.205 176.940 174.990 -0.424 0.000 1.292 93 C CA 0.938 59.522 59.018 -0.724 0.000 1.697 93 C CB -0.399 26.600 27.740 -1.234 0.000 2.109 93 C HN 0.537 nan 8.230 nan 0.000 0.497 94 D N 0.006 120.219 120.400 -0.313 0.000 2.162 94 D HA -0.063 4.584 4.640 0.012 0.000 0.203 94 D C 2.126 178.199 176.300 -0.379 0.000 0.967 94 D CA 1.072 54.935 54.000 -0.228 0.000 0.840 94 D CB -0.334 40.429 40.800 -0.062 0.000 0.972 94 D HN 0.620 nan 8.370 nan 0.000 0.482 95 K N 0.061 120.236 120.400 -0.375 0.000 2.190 95 K HA 0.150 4.477 4.320 0.012 0.000 0.202 95 K C 1.947 178.265 176.600 -0.470 0.000 1.045 95 K CA 0.089 56.172 56.287 -0.341 0.000 0.976 95 K CB 0.319 32.715 32.500 -0.174 0.000 0.849 95 K HN -0.005 nan 8.250 nan 0.000 0.468 96 L N 0.213 121.196 121.223 -0.400 0.000 2.477 96 L HA 0.088 4.435 4.340 0.012 0.000 0.220 96 L C -0.197 176.606 176.870 -0.112 0.000 1.106 96 L CA 0.031 54.727 54.840 -0.240 0.000 0.851 96 L CB -0.288 41.612 42.059 -0.266 0.000 0.994 96 L HN 0.335 nan 8.230 nan 0.000 0.462 97 H N -0.565 118.503 119.070 -0.004 0.000 2.692 97 H HA -0.108 4.454 4.556 0.010 0.000 0.316 97 H C -0.295 175.101 175.328 0.114 0.000 1.176 97 H CA 0.147 56.230 56.048 0.058 0.000 1.142 97 H CB -2.031 27.775 29.762 0.074 0.000 1.475 97 H HN 0.084 nan 8.280 nan 0.000 0.423 98 V N 1.512 121.461 119.914 0.059 0.000 2.364 98 V HA 0.030 4.157 4.120 0.012 0.000 0.272 98 V C 0.981 177.036 176.094 -0.065 0.000 1.036 98 V CA -0.612 61.542 62.300 -0.244 0.000 0.880 98 V CB 1.743 33.333 31.823 -0.388 0.000 0.991 98 V HN 0.290 nan 8.190 nan 0.000 0.460 99 D N 7.828 128.206 120.400 -0.037 0.000 2.520 99 D HA 0.038 4.685 4.640 0.012 0.000 0.243 99 D C -1.489 174.539 176.300 -0.454 0.000 1.160 99 D CA -1.464 52.475 54.000 -0.102 0.000 0.877 99 D CB 1.710 42.530 40.800 0.032 0.000 1.150 99 D HN 0.248 nan 8.370 nan 0.000 0.494 100 P HA -0.127 nan 4.420 nan 0.000 0.223 100 P C 0.950 177.918 177.300 -0.554 0.000 1.144 100 P CA 0.664 63.250 63.100 -0.857 0.000 0.783 100 P CB 0.287 31.624 31.700 -0.606 0.000 0.771 101 E N 0.331 120.338 120.200 -0.322 0.000 2.209 101 E HA -0.202 4.155 4.350 0.012 0.000 0.196 101 E C 1.732 178.219 176.600 -0.189 0.000 0.993 101 E CA 1.253 57.549 56.400 -0.174 0.000 0.819 101 E CB -1.009 28.643 29.700 -0.080 0.000 0.745 101 E HN 0.158 nan 8.360 nan 0.000 0.477 102 N N -0.404 118.115 118.700 -0.302 0.000 2.272 102 N HA -0.153 4.594 4.740 0.012 0.000 0.185 102 N C 1.289 176.708 175.510 -0.151 0.000 1.014 102 N CA 1.058 53.963 53.050 -0.241 0.000 0.870 102 N CB -0.254 38.054 38.487 -0.298 0.000 0.975 102 N HN 0.246 nan 8.380 nan 0.000 0.433 103 F N 1.433 121.330 119.950 -0.088 0.000 2.206 103 F HA 0.016 4.549 4.527 0.010 0.000 0.298 103 F C 2.414 178.171 175.800 -0.070 0.000 1.090 103 F CA 0.542 58.484 58.000 -0.096 0.000 1.323 103 F CB -0.703 38.214 39.000 -0.138 0.000 1.028 103 F HN -0.101 nan 8.300 nan 0.000 0.492 104 R N 0.249 120.799 120.500 0.084 0.000 2.081 104 R HA -0.094 4.253 4.340 0.012 0.000 0.235 104 R C 2.262 178.556 176.300 -0.010 0.000 1.131 104 R CA 1.072 57.192 56.100 0.033 0.000 0.960 104 R CB -0.742 29.558 30.300 0.000 0.000 0.856 104 R HN 0.260 nan 8.270 nan 0.000 0.436 105 L N -0.048 121.125 121.223 -0.084 0.000 2.017 105 L HA -0.190 4.157 4.340 0.012 0.000 0.208 105 L C 2.222 179.067 176.870 -0.042 0.000 1.073 105 L CA 0.797 55.525 54.840 -0.187 0.000 0.745 105 L CB -0.544 41.269 42.059 -0.410 0.000 0.894 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 L N 0.503 121.731 121.223 0.009 0.000 2.017 106 L HA -0.096 4.251 4.340 0.012 0.000 0.208 106 L C 2.417 179.301 176.870 0.024 0.000 1.073 106 L CA 2.181 57.045 54.840 0.039 0.000 0.745 106 L CB -1.295 40.807 42.059 0.071 0.000 0.894 106 L HN 0.167 nan 8.230 nan 0.000 0.432 107 G N -0.673 108.152 108.800 0.042 0.000 2.469 107 G HA2 -0.350 3.617 3.960 0.012 0.000 0.219 107 G HA3 -0.350 3.617 3.960 0.012 0.000 0.219 107 G C 1.472 176.413 174.900 0.069 0.000 1.150 107 G CA 1.008 46.142 45.100 0.057 0.000 0.763 107 G HN 0.471 nan 8.290 nan 0.000 0.561 108 N N 0.156 118.898 118.700 0.070 0.000 2.216 108 N HA -0.061 4.686 4.740 0.012 0.000 0.183 108 N C 2.359 177.923 175.510 0.089 0.000 1.017 108 N CA 0.943 54.047 53.050 0.091 0.000 0.861 108 N CB -0.453 38.090 38.487 0.092 0.000 0.986 108 N HN 0.201 nan 8.380 nan 0.000 0.428 109 V N 1.605 121.573 119.914 0.090 0.000 2.343 109 V HA -0.182 3.945 4.120 0.012 0.000 0.247 109 V C 2.388 178.482 176.094 0.000 0.000 1.051 109 V CA 1.054 63.392 62.300 0.064 0.000 1.036 109 V CB -0.554 31.316 31.823 0.079 0.000 0.654 109 V HN 0.198 nan 8.190 nan 0.000 0.451 110 L N 0.076 121.286 121.223 -0.022 0.000 2.042 110 L HA -0.137 4.209 4.340 0.012 0.000 0.210 110 L C 2.351 179.175 176.870 -0.076 0.000 1.076 110 L CA 1.897 56.692 54.840 -0.074 0.000 0.749 110 L CB -0.580 41.396 42.059 -0.138 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.054 118.860 119.914 -0.001 0.000 2.332 111 V HA -0.368 3.759 4.120 0.012 0.000 0.248 111 V C 2.640 178.673 176.094 -0.102 0.000 1.055 111 V CA 1.966 64.276 62.300 0.017 0.000 1.038 111 V CB -0.886 31.058 31.823 0.200 0.000 0.651 111 V HN 0.667 nan 8.190 nan 0.000 0.450 112 C N -0.729 118.555 119.300 -0.028 0.000 2.425 112 C HA -0.095 4.372 4.460 0.012 0.000 0.277 112 C C 2.735 177.679 174.990 -0.077 0.000 1.280 112 C CA 0.775 59.772 59.018 -0.036 0.000 1.744 112 C CB -0.868 26.866 27.740 -0.011 0.000 1.989 112 C HN 0.452 nan 8.230 nan 0.000 0.491 113 V N 0.750 120.608 119.914 -0.093 0.000 2.453 113 V HA -0.165 3.962 4.120 0.012 0.000 0.247 113 V C 2.321 178.330 176.094 -0.142 0.000 1.048 113 V CA 1.579 63.835 62.300 -0.073 0.000 1.049 113 V CB -0.540 31.231 31.823 -0.086 0.000 0.672 113 V HN 0.550 nan 8.190 nan 0.000 0.457 114 L N 0.118 121.163 121.223 -0.298 0.000 2.017 114 L HA -0.156 4.191 4.340 0.012 0.000 0.208 114 L C 2.777 179.336 176.870 -0.519 0.000 1.073 114 L CA 1.659 56.253 54.840 -0.410 0.000 0.745 114 L CB -0.849 40.733 42.059 -0.793 0.000 0.894 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.985 121.385 122.820 -0.749 0.000 1.883 115 A HA -0.294 4.033 4.320 0.012 0.000 0.217 115 A C 2.238 179.830 177.584 0.014 0.000 1.186 115 A CA 1.837 53.717 52.037 -0.263 0.000 0.624 115 A CB -1.058 17.953 19.000 0.018 0.000 0.822 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 H N -2.095 116.911 119.070 -0.107 0.000 2.319 116 H HA -0.243 4.320 4.556 0.011 0.000 0.299 116 H C 2.194 177.463 175.328 -0.098 0.000 1.092 116 H CA 2.071 58.074 56.048 -0.075 0.000 1.302 116 H CB -0.096 29.620 29.762 -0.077 0.000 1.373 116 H HN 0.743 nan 8.280 nan 0.000 0.497 117 H N -0.735 118.147 119.070 -0.313 0.000 2.357 117 H HA -0.082 4.482 4.556 0.012 0.000 0.301 117 H C 1.482 176.492 175.328 -0.529 0.000 1.082 117 H CA 1.991 57.714 56.048 -0.542 0.000 1.342 117 H CB -0.146 29.209 29.762 -0.678 0.000 1.389 117 H HN 0.273 nan 8.280 nan 0.000 0.511 118 F N -0.373 119.505 119.950 -0.121 0.000 2.731 118 F HA 0.224 4.757 4.527 0.011 0.000 0.298 118 F C 1.942 177.726 175.800 -0.027 0.000 1.106 118 F CA 0.289 58.243 58.000 -0.076 0.000 1.329 118 F CB 0.404 39.436 39.000 0.053 0.000 1.100 118 F HN 0.485 nan 8.300 nan 0.000 0.592 119 G N 1.220 110.097 108.800 0.129 0.000 2.583 119 G HA2 -0.467 3.500 3.960 0.012 0.000 0.292 119 G HA3 -0.467 3.500 3.960 0.012 0.000 0.292 119 G C 1.118 176.123 174.900 0.174 0.000 1.203 119 G CA 0.594 45.761 45.100 0.111 0.000 0.987 119 G HN 0.300 nan 8.290 nan 0.000 0.554 120 K N 0.884 121.356 120.400 0.120 0.000 2.211 120 K HA -0.109 4.218 4.320 0.012 0.000 0.204 120 K C 2.349 179.023 176.600 0.123 0.000 1.047 120 K CA 2.043 58.395 56.287 0.108 0.000 0.935 120 K CB -0.217 32.323 32.500 0.067 0.000 0.728 120 K HN 0.601 nan 8.250 nan 0.000 0.452 121 E N -0.314 119.978 120.200 0.152 0.000 2.265 121 E HA -0.176 4.181 4.350 0.012 0.000 0.196 121 E C -0.117 176.580 176.600 0.160 0.000 0.996 121 E CA 0.343 56.823 56.400 0.133 0.000 0.832 121 E CB 0.004 29.788 29.700 0.142 0.000 0.756 121 E HN 0.211 nan 8.360 nan 0.000 0.491 122 F N 2.893 122.883 119.950 0.068 0.000 2.661 122 F HA 0.092 4.626 4.527 0.012 0.000 0.356 122 F C 0.163 175.999 175.800 0.060 0.000 1.244 122 F CA -0.245 57.791 58.000 0.059 0.000 1.290 122 F CB -0.487 38.575 39.000 0.103 0.000 1.677 122 F HN -0.164 nan 8.300 nan 0.000 0.649 123 T N 1.585 116.064 114.554 -0.124 0.000 2.766 123 T HA 0.219 4.576 4.350 0.012 0.000 0.295 123 T C -1.645 172.931 174.700 -0.207 0.000 1.024 123 T CA -1.449 60.589 62.100 -0.103 0.000 1.018 123 T CB 1.078 69.910 68.868 -0.059 0.000 1.002 123 T HN 0.149 nan 8.240 nan 0.000 0.532 124 P HA 0.025 nan 4.420 nan 0.000 0.216 124 P C -1.496 175.729 177.300 -0.125 0.000 1.150 124 P CA 0.985 64.020 63.100 -0.108 0.000 0.837 124 P CB -1.112 30.562 31.700 -0.044 0.000 0.786 125 P HA -0.098 nan 4.420 nan 0.000 0.216 125 P C 1.601 178.833 177.300 -0.114 0.000 1.153 125 P CA 1.059 64.106 63.100 -0.088 0.000 0.848 125 P CB -0.429 31.233 31.700 -0.062 0.000 0.787 126 V N -0.074 119.740 119.914 -0.167 0.000 2.427 126 V HA -0.255 3.872 4.120 0.012 0.000 0.248 126 V C 2.705 178.649 176.094 -0.251 0.000 1.051 126 V CA 1.764 63.969 62.300 -0.159 0.000 1.048 126 V CB -1.215 30.507 31.823 -0.169 0.000 0.666 126 V HN 0.193 nan 8.190 nan 0.000 0.456 127 Q N 0.234 119.682 119.800 -0.587 0.000 2.030 127 Q HA -0.264 4.083 4.340 0.012 0.000 0.204 127 Q C 2.313 178.290 176.000 -0.038 0.000 0.986 127 Q CA 2.275 57.811 55.803 -0.445 0.000 0.843 127 Q CB -0.331 28.195 28.738 -0.354 0.000 0.904 127 Q HN 0.607 nan 8.270 nan 0.000 0.420 128 A N 0.909 123.694 122.820 -0.059 0.000 1.917 128 A HA -0.235 4.092 4.320 0.012 0.000 0.219 128 A C 2.306 179.888 177.584 -0.003 0.000 1.182 128 A CA 2.165 54.193 52.037 -0.015 0.000 0.633 128 A CB -1.150 17.827 19.000 -0.038 0.000 0.819 128 A HN 0.613 nan 8.150 nan 0.000 0.448 129 A N -1.631 121.173 122.820 -0.027 0.000 1.877 129 A HA -0.099 4.228 4.320 0.012 0.000 0.216 129 A C 2.101 179.629 177.584 -0.092 0.000 1.186 129 A CA 1.623 53.611 52.037 -0.083 0.000 0.620 129 A CB -0.864 18.061 19.000 -0.125 0.000 0.822 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 Y N 0.373 120.713 120.300 0.067 0.000 2.274 130 Y HA -0.211 4.346 4.550 0.011 0.000 0.290 130 Y C 2.846 178.835 175.900 0.148 0.000 1.145 130 Y CA 1.685 59.885 58.100 0.167 0.000 1.203 130 Y CB -0.075 38.585 38.460 0.333 0.000 0.984 130 Y HN 0.347 nan 8.280 nan 0.000 0.533 131 Q N 0.443 120.381 119.800 0.231 0.000 2.124 131 Q HA -0.189 4.158 4.340 0.012 0.000 0.202 131 Q C 2.003 178.059 176.000 0.093 0.000 0.977 131 Q CA 1.352 57.252 55.803 0.160 0.000 0.850 131 Q CB -0.279 28.528 28.738 0.116 0.000 0.901 131 Q HN 0.529 nan 8.270 nan 0.000 0.429 132 K N 0.088 120.512 120.400 0.040 0.000 2.057 132 K HA -0.079 4.248 4.320 0.012 0.000 0.206 132 K C 2.255 178.853 176.600 -0.003 0.000 1.050 132 K CA 1.142 57.431 56.287 0.002 0.000 0.935 132 K CB -0.100 32.376 32.500 -0.040 0.000 0.715 132 K HN -0.024 nan 8.250 nan 0.000 0.439 133 V N 1.588 121.490 119.914 -0.020 0.000 2.255 133 V HA -0.248 3.878 4.120 0.012 0.000 0.247 133 V C 2.437 178.553 176.094 0.037 0.000 1.051 133 V CA 2.071 64.340 62.300 -0.051 0.000 1.018 133 V CB -0.599 31.149 31.823 -0.125 0.000 0.641 133 V HN 0.264 nan 8.190 nan 0.000 0.445 134 V N -0.727 119.293 119.914 0.176 0.000 2.427 134 V HA -0.115 4.012 4.120 0.012 0.000 0.248 134 V C 2.468 178.620 176.094 0.096 0.000 1.051 134 V CA 1.858 64.288 62.300 0.216 0.000 1.048 134 V CB -1.370 30.597 31.823 0.241 0.000 0.666 134 V HN 0.388 nan 8.190 nan 0.000 0.456 135 A N 1.366 124.228 122.820 0.069 0.000 1.933 135 A HA 0.058 4.385 4.320 0.012 0.000 0.218 135 A C 2.383 179.971 177.584 0.007 0.000 1.175 135 A CA 1.989 54.050 52.037 0.040 0.000 0.628 135 A CB -1.468 17.554 19.000 0.038 0.000 0.814 135 A HN 0.710 nan 8.150 nan 0.000 0.444 136 G N -0.597 108.196 108.800 -0.012 0.000 2.402 136 G HA2 -0.071 3.896 3.960 0.012 0.000 0.216 136 G HA3 -0.071 3.896 3.960 0.012 0.000 0.216 136 G C 1.505 176.348 174.900 -0.094 0.000 1.162 136 G CA 1.177 46.252 45.100 -0.041 0.000 0.777 136 G HN 0.305 nan 8.290 nan 0.000 0.539 137 V N 1.716 121.538 119.914 -0.153 0.000 2.295 137 V HA -0.154 3.973 4.120 0.012 0.000 0.246 137 V C 3.351 179.239 176.094 -0.343 0.000 1.049 137 V CA 2.054 64.138 62.300 -0.360 0.000 1.024 137 V CB -0.978 30.606 31.823 -0.398 0.000 0.648 137 V HN 0.469 nan 8.190 nan 0.000 0.447 138 A N 0.454 123.180 122.820 -0.155 0.000 1.908 138 A HA -0.317 4.010 4.320 0.012 0.000 0.218 138 A C 2.087 179.652 177.584 -0.032 0.000 1.181 138 A CA 2.485 54.485 52.037 -0.062 0.000 0.627 138 A CB -0.889 18.155 19.000 0.074 0.000 0.818 138 A HN 0.607 nan 8.150 nan 0.000 0.445 139 N N 0.100 118.786 118.700 -0.024 0.000 2.120 139 N HA -0.079 4.668 4.740 0.012 0.000 0.188 139 N C 1.748 177.274 175.510 0.026 0.000 1.024 139 N CA 1.990 55.049 53.050 0.016 0.000 0.852 139 N CB -0.404 38.091 38.487 0.013 0.000 1.003 139 N HN 0.366 nan 8.380 nan 0.000 0.424 140 A N 0.433 123.231 122.820 -0.037 0.000 1.902 140 A HA -0.055 4.272 4.320 0.012 0.000 0.217 140 A C 2.321 179.924 177.584 0.031 0.000 1.181 140 A CA 1.074 53.114 52.037 0.006 0.000 0.623 140 A CB -0.846 18.176 19.000 0.037 0.000 0.818 140 A HN 0.371 nan 8.150 nan 0.000 0.443 141 L N -0.977 120.143 121.223 -0.172 0.000 2.201 141 L HA -0.124 4.223 4.340 0.012 0.000 0.212 141 L C 2.786 179.727 176.870 0.118 0.000 1.105 141 L CA 0.830 55.518 54.840 -0.253 0.000 0.775 141 L CB -0.272 41.145 42.059 -1.070 0.000 0.913 141 L HN 0.439 nan 8.230 nan 0.000 0.440 142 A N -1.894 121.011 122.820 0.143 0.000 2.169 142 A HA -0.156 4.171 4.320 0.012 0.000 0.212 142 A C 2.120 179.862 177.584 0.263 0.000 1.153 142 A CA 0.420 52.517 52.037 0.100 0.000 0.756 142 A CB -0.702 18.283 19.000 -0.025 0.000 0.813 142 A HN 0.436 nan 8.150 nan 0.000 0.471 143 H N 0.082 119.262 119.070 0.183 0.000 2.428 143 H HA 0.026 4.588 4.556 0.011 0.000 0.296 143 H C 0.573 176.024 175.328 0.205 0.000 1.062 143 H CA 1.161 57.302 56.048 0.154 0.000 1.350 143 H CB 0.266 30.087 29.762 0.099 0.000 1.403 143 H HN 0.165 nan 8.280 nan 0.000 0.533 144 K N 0.670 121.223 120.400 0.255 0.000 2.437 144 K HA 0.033 4.360 4.320 0.012 0.000 0.198 144 K C -0.438 176.303 176.600 0.235 0.000 1.024 144 K CA -0.191 56.194 56.287 0.163 0.000 1.148 144 K CB -0.509 32.084 32.500 0.155 0.000 0.860 144 K HN 0.317 nan 8.250 nan 0.000 0.515 145 Y N 1.140 121.506 120.300 0.111 0.000 2.397 145 Y HA 0.024 4.582 4.550 0.013 0.000 0.335 145 Y C 1.175 177.156 175.900 0.134 0.000 1.213 145 Y CA 0.060 58.224 58.100 0.107 0.000 1.391 145 Y CB 0.586 39.078 38.460 0.055 0.000 1.293 145 Y HN 0.304 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496