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 1yev_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 H N 4.728 123.772 119.070 -0.044 0.000 3.681 2 H HA 0.285 4.842 4.556 0.002 0.000 0.242 2 H C -1.390 173.911 175.328 -0.044 0.000 1.428 2 H CA 0.564 56.589 56.048 -0.040 0.000 1.560 2 H CB 0.111 29.854 29.762 -0.032 0.000 1.762 2 H HN 0.528 nan 8.280 nan 0.000 0.592 3 L N 4.540 125.606 121.223 -0.262 0.000 2.325 3 L HA 0.167 4.508 4.340 0.002 0.000 0.281 3 L C 0.698 177.391 176.870 -0.295 0.000 1.004 3 L CA -0.748 53.919 54.840 -0.289 0.000 0.823 3 L CB 1.957 43.909 42.059 -0.178 0.000 1.236 3 L HN 0.458 nan 8.230 nan 0.000 0.415 4 T N 3.920 118.279 114.554 -0.324 0.000 2.906 4 T HA 0.001 4.352 4.350 0.002 0.000 0.320 4 T C -1.591 173.030 174.700 -0.132 0.000 1.088 4 T CA -0.633 61.345 62.100 -0.202 0.000 1.120 4 T CB 0.735 69.507 68.868 -0.160 0.000 1.000 4 T HN 0.440 nan 8.240 nan 0.000 0.550 5 P HA -0.107 nan 4.420 nan 0.000 0.217 5 P C 1.567 178.827 177.300 -0.067 0.000 1.150 5 P CA 0.799 63.857 63.100 -0.070 0.000 0.832 5 P CB 0.085 31.756 31.700 -0.048 0.000 0.787 6 E N 0.392 120.554 120.200 -0.063 0.000 2.268 6 E HA -0.181 4.170 4.350 0.002 0.000 0.195 6 E C 1.576 178.133 176.600 -0.070 0.000 0.995 6 E CA 1.043 57.410 56.400 -0.055 0.000 0.836 6 E CB -0.778 28.896 29.700 -0.044 0.000 0.763 6 E HN 0.414 nan 8.360 nan 0.000 0.491 7 E N 1.395 121.538 120.200 -0.095 0.000 2.051 7 E HA -0.071 4.280 4.350 0.002 0.000 0.189 7 E C 2.061 178.585 176.600 -0.125 0.000 0.979 7 E CA 0.772 57.103 56.400 -0.115 0.000 0.803 7 E CB 0.055 29.669 29.700 -0.143 0.000 0.761 7 E HN 0.226 nan 8.360 nan 0.000 0.451 8 K N 0.706 121.034 120.400 -0.121 0.000 2.063 8 K HA -0.148 4.173 4.320 0.002 0.000 0.208 8 K C 2.419 178.967 176.600 -0.088 0.000 1.048 8 K CA 1.437 57.654 56.287 -0.118 0.000 0.928 8 K CB -0.311 32.130 32.500 -0.100 0.000 0.713 8 K HN -0.009 nan 8.250 nan 0.000 0.442 9 S N 0.922 116.583 115.700 -0.065 0.000 2.382 9 S HA -0.153 4.318 4.470 0.002 0.000 0.228 9 S C 2.135 176.719 174.600 -0.027 0.000 1.027 9 S CA 1.190 59.368 58.200 -0.037 0.000 0.991 9 S CB -0.162 63.020 63.200 -0.031 0.000 0.823 9 S HN 0.344 nan 8.310 nan 0.000 0.469 10 A N 0.872 123.666 122.820 -0.044 0.000 1.872 10 A HA 0.102 4.424 4.320 0.002 0.000 0.214 10 A C 2.398 179.983 177.584 0.002 0.000 1.187 10 A CA 1.546 53.569 52.037 -0.024 0.000 0.614 10 A CB -1.069 17.906 19.000 -0.042 0.000 0.826 10 A HN 0.460 nan 8.150 nan 0.000 0.442 11 V N -0.143 119.714 119.914 -0.096 0.000 2.237 11 V HA -0.257 3.864 4.120 0.002 0.000 0.245 11 V C 2.778 178.901 176.094 0.050 0.000 1.046 11 V CA 2.602 64.782 62.300 -0.199 0.000 1.007 11 V CB -1.376 30.177 31.823 -0.450 0.000 0.638 11 V HN 0.603 nan 8.190 nan 0.000 0.445 12 T N 0.514 115.081 114.554 0.022 0.000 2.635 12 T HA -0.262 4.089 4.350 0.002 0.000 0.267 12 T C 2.048 176.845 174.700 0.162 0.000 1.040 12 T CA 1.957 64.118 62.100 0.102 0.000 1.156 12 T CB -0.608 68.284 68.868 0.039 0.000 0.863 12 T HN 0.587 nan 8.240 nan 0.000 0.430 13 A N 0.856 123.734 122.820 0.096 0.000 1.917 13 A HA -0.070 4.251 4.320 0.002 0.000 0.219 13 A C 2.268 179.903 177.584 0.085 0.000 1.182 13 A CA 1.518 53.602 52.037 0.079 0.000 0.633 13 A CB -0.847 18.177 19.000 0.040 0.000 0.819 13 A HN 0.403 nan 8.150 nan 0.000 0.448 14 L N -1.548 119.735 121.223 0.100 0.000 2.109 14 L HA -0.057 4.284 4.340 0.002 0.000 0.207 14 L C 2.246 179.166 176.870 0.082 0.000 1.086 14 L CA 1.399 56.217 54.840 -0.037 0.000 0.760 14 L CB -0.468 41.561 42.059 -0.051 0.000 0.910 14 L HN 0.699 nan 8.230 nan 0.000 0.437 15 W N 0.156 121.519 121.300 0.105 0.000 2.374 15 W HA -0.127 4.534 4.660 0.001 0.000 0.288 15 W C 1.797 178.390 176.519 0.123 0.000 1.218 15 W CA 1.186 58.626 57.345 0.159 0.000 1.245 15 W CB -0.230 29.352 29.460 0.203 0.000 1.126 15 W HN 0.357 nan 8.180 nan 0.000 0.545 16 G N 0.496 109.403 108.800 0.179 0.000 2.625 16 G HA2 -0.220 3.741 3.960 0.002 0.000 0.214 16 G HA3 -0.220 3.741 3.960 0.002 0.000 0.214 16 G C 1.354 176.268 174.900 0.023 0.000 1.132 16 G CA 0.384 45.534 45.100 0.083 0.000 0.782 16 G HN 0.245 nan 8.290 nan 0.000 0.538 17 K N -0.095 120.327 120.400 0.038 0.000 2.373 17 K HA 0.244 4.565 4.320 0.002 0.000 0.202 17 K C -0.205 176.477 176.600 0.137 0.000 1.025 17 K CA -0.248 56.106 56.287 0.111 0.000 1.115 17 K CB 1.507 34.139 32.500 0.219 0.000 0.858 17 K HN 0.082 nan 8.250 nan 0.000 0.525 18 V N 2.903 122.788 119.914 -0.049 0.000 2.461 18 V HA 0.031 4.152 4.120 0.002 0.000 0.275 18 V C 0.246 176.195 176.094 -0.243 0.000 1.047 18 V CA -0.780 61.422 62.300 -0.164 0.000 0.955 18 V CB 0.947 32.404 31.823 -0.609 0.000 0.988 18 V HN 0.255 nan 8.190 nan 0.000 0.471 19 N N 5.111 123.697 118.700 -0.189 0.000 2.466 19 N HA 0.044 4.785 4.740 0.002 0.000 0.263 19 N C 0.964 176.346 175.510 -0.213 0.000 1.178 19 N CA 0.201 53.154 53.050 -0.161 0.000 0.983 19 N CB 1.276 39.699 38.487 -0.107 0.000 1.331 19 N HN 0.432 nan 8.380 nan 0.000 0.500 20 V N 3.475 123.268 119.914 -0.202 0.000 2.317 20 V HA -0.305 3.816 4.120 0.002 0.000 0.251 20 V C 1.364 177.391 176.094 -0.111 0.000 1.065 20 V CA 2.063 64.266 62.300 -0.161 0.000 1.049 20 V CB -0.411 31.365 31.823 -0.078 0.000 0.651 20 V HN 0.585 nan 8.190 nan 0.000 0.450 21 D N -0.586 119.764 120.400 -0.083 0.000 2.104 21 D HA -0.159 4.482 4.640 0.002 0.000 0.194 21 D C 2.235 178.485 176.300 -0.082 0.000 0.994 21 D CA 1.548 55.510 54.000 -0.062 0.000 0.830 21 D CB -0.133 40.641 40.800 -0.044 0.000 0.959 21 D HN 0.574 nan 8.370 nan 0.000 0.452 22 E N 0.105 120.245 120.200 -0.100 0.000 2.006 22 E HA -0.118 4.233 4.350 0.002 0.000 0.192 22 E C 2.327 178.819 176.600 -0.180 0.000 0.993 22 E CA 0.729 57.069 56.400 -0.099 0.000 0.808 22 E CB -0.157 29.524 29.700 -0.033 0.000 0.764 22 E HN 0.040 nan 8.360 nan 0.000 0.449 23 V N 1.171 120.895 119.914 -0.316 0.000 2.324 23 V HA -0.254 3.867 4.120 0.002 0.000 0.250 23 V C 2.330 178.290 176.094 -0.224 0.000 1.060 23 V CA 2.144 64.204 62.300 -0.400 0.000 1.042 23 V CB -1.028 30.522 31.823 -0.455 0.000 0.650 23 V HN 0.465 nan 8.190 nan 0.000 0.450 24 G N -0.385 108.321 108.800 -0.157 0.000 2.402 24 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 24 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 24 G C 1.617 176.465 174.900 -0.088 0.000 1.162 24 G CA 0.876 45.919 45.100 -0.095 0.000 0.777 24 G HN 0.594 nan 8.290 nan 0.000 0.539 25 G N 0.247 108.997 108.800 -0.083 0.000 2.408 25 G HA2 -0.098 3.863 3.960 0.002 0.000 0.217 25 G HA3 -0.098 3.863 3.960 0.002 0.000 0.217 25 G C 1.622 176.476 174.900 -0.076 0.000 1.150 25 G CA 0.929 45.989 45.100 -0.067 0.000 0.776 25 G HN 0.444 nan 8.290 nan 0.000 0.542 26 E N 0.501 120.640 120.200 -0.101 0.000 2.072 26 E HA -0.052 4.299 4.350 0.002 0.000 0.191 26 E C 2.952 179.493 176.600 -0.098 0.000 0.985 26 E CA 0.849 57.185 56.400 -0.106 0.000 0.801 26 E CB -0.138 29.478 29.700 -0.141 0.000 0.750 26 E HN 0.387 nan 8.360 nan 0.000 0.452 27 A N 0.990 123.746 122.820 -0.106 0.000 1.898 27 A HA -0.136 4.186 4.320 0.002 0.000 0.216 27 A C 2.132 179.688 177.584 -0.048 0.000 1.181 27 A CA 0.886 52.876 52.037 -0.078 0.000 0.620 27 A CB -0.389 18.558 19.000 -0.088 0.000 0.819 27 A HN 0.181 nan 8.150 nan 0.000 0.442 28 L N -0.326 120.858 121.223 -0.065 0.000 2.131 28 L HA 0.115 4.456 4.340 0.002 0.000 0.206 28 L C 2.455 179.280 176.870 -0.075 0.000 1.087 28 L CA 1.783 56.578 54.840 -0.075 0.000 0.767 28 L CB -0.786 41.208 42.059 -0.109 0.000 0.917 28 L HN 0.319 nan 8.230 nan 0.000 0.441 29 G N -0.782 107.981 108.800 -0.062 0.000 2.446 29 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 29 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 29 G C 1.754 176.632 174.900 -0.036 0.000 1.168 29 G CA 0.713 45.783 45.100 -0.050 0.000 0.771 29 G HN 0.332 nan 8.290 nan 0.000 0.551 30 R N -0.568 119.912 120.500 -0.033 0.000 2.148 30 R HA 0.058 4.399 4.340 0.002 0.000 0.227 30 R C 2.447 178.760 176.300 0.022 0.000 1.103 30 R CA 0.767 56.855 56.100 -0.020 0.000 0.983 30 R CB -0.364 29.922 30.300 -0.024 0.000 0.874 30 R HN 0.390 nan 8.270 nan 0.000 0.451 31 L N 0.963 122.222 121.223 0.061 0.000 2.017 31 L HA -0.152 4.189 4.340 0.002 0.000 0.208 31 L C 1.780 178.748 176.870 0.164 0.000 1.073 31 L CA 1.777 56.719 54.840 0.170 0.000 0.745 31 L CB -0.215 41.927 42.059 0.137 0.000 0.894 31 L HN 0.103 nan 8.230 nan 0.000 0.432 32 L N -1.959 119.302 121.223 0.063 0.000 2.313 32 L HA -0.078 4.263 4.340 0.002 0.000 0.214 32 L C 2.251 179.145 176.870 0.041 0.000 1.119 32 L CA 0.251 55.127 54.840 0.060 0.000 0.809 32 L CB -0.464 41.584 42.059 -0.019 0.000 0.933 32 L HN 0.115 nan 8.230 nan 0.000 0.449 33 V N -0.956 118.959 119.914 0.002 0.000 2.331 33 V HA -0.130 3.991 4.120 0.002 0.000 0.242 33 V C 2.293 178.342 176.094 -0.075 0.000 1.034 33 V CA 1.064 63.348 62.300 -0.026 0.000 1.027 33 V CB 0.407 32.209 31.823 -0.034 0.000 0.667 33 V HN 0.127 nan 8.190 nan 0.000 0.457 34 V N -1.261 118.568 119.914 -0.142 0.000 2.515 34 V HA -0.139 3.982 4.120 0.002 0.000 0.250 34 V C 0.772 176.539 176.094 -0.544 0.000 1.058 34 V CA 1.400 63.478 62.300 -0.370 0.000 1.064 34 V CB -0.587 30.935 31.823 -0.501 0.000 0.675 34 V HN 0.612 nan 8.190 nan 0.000 0.461 35 Y N -0.851 119.473 120.300 0.039 0.000 2.747 35 Y HA 0.391 4.941 4.550 0.001 0.000 0.362 35 Y C -1.844 174.096 175.900 0.067 0.000 1.026 35 Y CA -2.829 55.303 58.100 0.053 0.000 1.135 35 Y CB 0.494 38.992 38.460 0.064 0.000 1.175 35 Y HN 0.176 nan 8.280 nan 0.000 0.643 36 P HA -0.199 nan 4.420 nan 0.000 0.218 36 P C 0.831 178.210 177.300 0.131 0.000 1.146 36 P CA 1.606 64.771 63.100 0.108 0.000 0.813 36 P CB 0.423 32.160 31.700 0.062 0.000 0.778 37 E N -0.816 119.472 120.200 0.147 0.000 2.171 37 E HA -0.184 4.168 4.350 0.002 0.000 0.197 37 E C 1.826 178.528 176.600 0.171 0.000 0.997 37 E CA 1.895 58.370 56.400 0.125 0.000 0.810 37 E CB -1.624 28.148 29.700 0.121 0.000 0.738 37 E HN 0.411 nan 8.360 nan 0.000 0.467 38 T N -1.548 113.163 114.554 0.261 0.000 3.098 38 T HA -0.121 4.230 4.350 0.002 0.000 0.266 38 T C 1.616 176.579 174.700 0.438 0.000 1.145 38 T CA 0.630 62.977 62.100 0.411 0.000 1.092 38 T CB -0.131 68.987 68.868 0.415 0.000 0.908 38 T HN 0.148 nan 8.240 nan 0.000 0.526 39 Q N 0.892 120.851 119.800 0.264 0.000 2.291 39 Q HA -0.093 4.248 4.340 0.002 0.000 0.206 39 Q C 2.523 178.614 176.000 0.151 0.000 0.976 39 Q CA 0.965 56.916 55.803 0.247 0.000 0.875 39 Q CB -0.181 28.637 28.738 0.134 0.000 0.927 39 Q HN 0.549 nan 8.270 nan 0.000 0.450 40 R N 0.505 120.990 120.500 -0.024 0.000 2.193 40 R HA -0.136 4.206 4.340 0.002 0.000 0.229 40 R C 1.144 177.224 176.300 -0.368 0.000 1.110 40 R CA 1.393 57.352 56.100 -0.235 0.000 0.988 40 R CB -0.967 29.121 30.300 -0.354 0.000 0.871 40 R HN 0.274 nan 8.270 nan 0.000 0.458 41 F N -0.139 119.714 119.950 -0.161 0.000 2.710 41 F HA 0.207 4.735 4.527 0.001 0.000 0.298 41 F C 0.696 176.062 175.800 -0.724 0.000 1.137 41 F CA 0.297 58.019 58.000 -0.464 0.000 1.444 41 F CB -0.012 38.579 39.000 -0.682 0.000 1.111 41 F HN -0.136 nan 8.300 nan 0.000 0.580 42 F N -0.627 119.273 119.950 -0.084 0.000 2.855 42 F HA 0.254 4.781 4.527 0.002 0.000 0.317 42 F C 1.361 177.075 175.800 -0.144 0.000 1.169 42 F CA -0.643 57.148 58.000 -0.347 0.000 1.299 42 F CB -0.589 38.047 39.000 -0.606 0.000 0.962 42 F HN -0.114 nan 8.300 nan 0.000 0.506 43 E N 0.594 120.828 120.200 0.057 0.000 2.130 43 E HA -0.240 4.111 4.350 0.002 0.000 0.196 43 E C 2.315 178.999 176.600 0.141 0.000 0.998 43 E CA 1.838 58.286 56.400 0.080 0.000 0.806 43 E CB -0.029 29.688 29.700 0.028 0.000 0.738 43 E HN 0.381 nan 8.360 nan 0.000 0.459 44 S N -0.157 115.642 115.700 0.166 0.000 2.537 44 S HA -0.102 4.369 4.470 0.002 0.000 0.240 44 S C 1.373 176.221 174.600 0.413 0.000 0.981 44 S CA 0.448 58.793 58.200 0.242 0.000 0.948 44 S CB -0.238 63.094 63.200 0.220 0.000 0.759 44 S HN 0.126 nan 8.310 nan 0.000 0.531 45 F N 2.312 122.345 119.950 0.137 0.000 2.710 45 F HA 0.410 4.938 4.527 0.002 0.000 0.298 45 F C 1.959 177.804 175.800 0.075 0.000 1.137 45 F CA -0.333 57.738 58.000 0.117 0.000 1.444 45 F CB -0.541 38.547 39.000 0.147 0.000 1.111 45 F HN 0.526 nan 8.300 nan 0.000 0.580 46 G N 0.048 108.994 108.800 0.242 0.000 2.464 46 G HA2 -0.226 3.736 3.960 0.002 0.000 0.216 46 G HA3 -0.226 3.736 3.960 0.002 0.000 0.216 46 G C -0.917 174.051 174.900 0.114 0.000 1.186 46 G CA -0.367 44.817 45.100 0.140 0.000 1.010 46 G HN 0.171 nan 8.290 nan 0.000 0.585 47 D N 1.284 121.733 120.400 0.082 0.000 2.338 47 D HA 0.473 5.114 4.640 0.002 0.000 0.255 47 D C 1.042 177.381 176.300 0.064 0.000 1.237 47 D CA 0.053 54.090 54.000 0.061 0.000 0.883 47 D CB 0.038 40.864 40.800 0.042 0.000 1.087 47 D HN 0.496 nan 8.370 nan 0.000 0.485 48 L N 3.233 124.493 121.223 0.063 0.000 3.218 48 L HA 0.131 4.473 4.340 0.002 0.000 0.279 48 L C 1.720 178.613 176.870 0.039 0.000 1.287 48 L CA -0.246 54.628 54.840 0.056 0.000 1.024 48 L CB 0.190 42.292 42.059 0.071 0.000 1.409 48 L HN 0.366 nan 8.230 nan 0.000 0.580 49 S N -1.603 114.116 115.700 0.032 0.000 2.414 49 S HA -0.019 4.452 4.470 0.002 0.000 0.227 49 S C 1.065 175.674 174.600 0.015 0.000 1.022 49 S CA 0.785 58.999 58.200 0.023 0.000 0.958 49 S CB -0.221 62.991 63.200 0.020 0.000 0.797 49 S HN 0.483 nan 8.310 nan 0.000 0.493 50 T N -2.340 112.222 114.554 0.013 0.000 2.906 50 T HA 0.595 4.946 4.350 0.002 0.000 0.295 50 T C -2.631 172.071 174.700 0.003 0.000 1.061 50 T CA -1.956 60.148 62.100 0.006 0.000 1.000 50 T CB 1.732 70.602 68.868 0.004 0.000 1.103 50 T HN -0.213 nan 8.240 nan 0.000 0.486 51 P HA -0.157 nan 4.420 nan 0.000 0.217 51 P C 1.191 178.486 177.300 -0.008 0.000 1.162 51 P CA 1.374 64.468 63.100 -0.009 0.000 0.901 51 P CB 0.012 31.703 31.700 -0.014 0.000 0.793 52 D N -1.051 119.345 120.400 -0.007 0.000 2.149 52 D HA -0.145 4.496 4.640 0.002 0.000 0.198 52 D C 1.929 178.228 176.300 -0.002 0.000 0.990 52 D CA 1.602 55.598 54.000 -0.007 0.000 0.839 52 D CB -0.426 40.370 40.800 -0.006 0.000 0.948 52 D HN 0.107 nan 8.370 nan 0.000 0.460 53 A N 0.865 123.687 122.820 0.003 0.000 1.877 53 A HA -0.134 4.187 4.320 0.002 0.000 0.216 53 A C 2.593 180.185 177.584 0.013 0.000 1.186 53 A CA 1.166 53.209 52.037 0.010 0.000 0.620 53 A CB -0.757 18.253 19.000 0.017 0.000 0.822 53 A HN 0.129 nan 8.150 nan 0.000 0.443 54 V N 0.111 120.032 119.914 0.011 0.000 2.307 54 V HA -0.257 3.865 4.120 0.002 0.000 0.245 54 V C 2.582 178.677 176.094 0.001 0.000 1.045 54 V CA 1.965 64.272 62.300 0.012 0.000 1.024 54 V CB -0.654 31.171 31.823 0.004 0.000 0.651 54 V HN 0.515 nan 8.190 nan 0.000 0.449 55 M N 0.372 119.966 119.600 -0.010 0.000 2.460 55 M HA 0.033 4.514 4.480 0.002 0.000 0.263 55 M C 1.993 178.282 176.300 -0.018 0.000 1.071 55 M CA 1.572 56.860 55.300 -0.020 0.000 1.096 55 M CB -1.476 31.108 32.600 -0.028 0.000 1.408 55 M HN 0.425 nan 8.290 nan 0.000 0.463 56 G N -0.212 108.582 108.800 -0.011 0.000 3.020 56 G HA2 -0.054 3.907 3.960 0.002 0.000 0.217 56 G HA3 -0.054 3.907 3.960 0.002 0.000 0.217 56 G C 0.616 175.511 174.900 -0.009 0.000 1.144 56 G CA -0.306 44.787 45.100 -0.012 0.000 0.760 56 G HN 0.384 nan 8.290 nan 0.000 0.548 57 N N 1.895 120.595 118.700 0.000 0.000 2.417 57 N HA 0.039 4.780 4.740 0.002 0.000 0.272 57 N C -1.101 174.398 175.510 -0.020 0.000 1.304 57 N CA -1.092 51.960 53.050 0.003 0.000 0.906 57 N CB 1.841 40.350 38.487 0.036 0.000 1.135 57 N HN 0.039 nan 8.380 nan 0.000 0.483 58 P HA -0.117 nan 4.420 nan 0.000 0.222 58 P C 0.712 177.952 177.300 -0.099 0.000 1.147 58 P CA 1.138 64.207 63.100 -0.053 0.000 0.790 58 P CB 0.477 32.150 31.700 -0.046 0.000 0.780 59 K N -0.325 119.977 120.400 -0.164 0.000 2.116 59 K HA -0.002 4.319 4.320 0.002 0.000 0.203 59 K C 2.117 178.512 176.600 -0.342 0.000 1.052 59 K CA 0.736 56.789 56.287 -0.390 0.000 0.952 59 K CB -0.486 31.599 32.500 -0.692 0.000 0.729 59 K HN 0.001 nan 8.250 nan 0.000 0.446 60 V N 2.168 122.037 119.914 -0.076 0.000 2.287 60 V HA -0.277 3.844 4.120 0.002 0.000 0.248 60 V C 2.038 178.154 176.094 0.036 0.000 1.053 60 V CA 1.796 64.160 62.300 0.106 0.000 1.027 60 V CB -0.377 31.498 31.823 0.086 0.000 0.646 60 V HN 0.308 nan 8.190 nan 0.000 0.447 61 K N 0.189 120.582 120.400 -0.011 0.000 2.097 61 K HA -0.108 4.213 4.320 0.002 0.000 0.206 61 K C 2.232 178.829 176.600 -0.006 0.000 1.049 61 K CA 1.464 57.741 56.287 -0.018 0.000 0.933 61 K CB -0.361 32.123 32.500 -0.027 0.000 0.717 61 K HN 0.497 nan 8.250 nan 0.000 0.442 62 A N 0.809 123.624 122.820 -0.008 0.000 1.898 62 A HA -0.165 4.156 4.320 0.002 0.000 0.214 62 A C 1.974 179.614 177.584 0.094 0.000 1.183 62 A CA 1.447 53.493 52.037 0.016 0.000 0.622 62 A CB -0.601 18.387 19.000 -0.019 0.000 0.824 62 A HN 0.329 nan 8.150 nan 0.000 0.444 63 H N 0.099 119.183 119.070 0.024 0.000 2.423 63 H HA 0.015 4.572 4.556 0.002 0.000 0.297 63 H C 2.079 177.494 175.328 0.145 0.000 1.075 63 H CA 1.454 57.588 56.048 0.143 0.000 1.342 63 H CB -0.699 29.266 29.762 0.338 0.000 1.395 63 H HN 0.303 nan 8.280 nan 0.000 0.530 64 G N 0.615 109.374 108.800 -0.067 0.000 2.440 64 G HA2 -0.367 3.594 3.960 0.002 0.000 0.218 64 G HA3 -0.367 3.594 3.960 0.002 0.000 0.218 64 G C 1.776 176.650 174.900 -0.043 0.000 1.154 64 G CA 0.966 46.000 45.100 -0.110 0.000 0.767 64 G HN 0.509 nan 8.290 nan 0.000 0.552 65 K N 0.354 120.756 120.400 0.003 0.000 2.057 65 K HA -0.061 4.260 4.320 0.002 0.000 0.207 65 K C 2.429 179.078 176.600 0.082 0.000 1.049 65 K CA 1.506 57.814 56.287 0.035 0.000 0.931 65 K CB -0.169 32.348 32.500 0.029 0.000 0.714 65 K HN 0.229 nan 8.250 nan 0.000 0.440 66 K N 0.032 120.497 120.400 0.108 0.000 2.057 66 K HA -0.081 4.240 4.320 0.002 0.000 0.207 66 K C 1.838 178.535 176.600 0.160 0.000 1.049 66 K CA 1.280 57.663 56.287 0.161 0.000 0.931 66 K CB 0.060 32.716 32.500 0.259 0.000 0.714 66 K HN -0.016 nan 8.250 nan 0.000 0.440 67 V N 0.749 120.717 119.914 0.090 0.000 2.358 67 V HA -0.216 3.905 4.120 0.002 0.000 0.246 67 V C 2.005 178.209 176.094 0.183 0.000 1.047 67 V CA 1.335 63.698 62.300 0.104 0.000 1.035 67 V CB -0.323 31.482 31.823 -0.029 0.000 0.658 67 V HN 0.231 nan 8.190 nan 0.000 0.452 68 L N 0.966 122.286 121.223 0.162 0.000 2.141 68 L HA -0.019 4.322 4.340 0.002 0.000 0.209 68 L C 2.505 179.592 176.870 0.362 0.000 1.094 68 L CA 2.089 57.096 54.840 0.278 0.000 0.763 68 L CB -1.378 40.806 42.059 0.207 0.000 0.908 68 L HN 0.347 nan 8.230 nan 0.000 0.437 69 G N -1.120 107.831 108.800 0.252 0.000 2.440 69 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 69 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 69 G C 1.681 176.717 174.900 0.227 0.000 1.154 69 G CA 0.837 46.075 45.100 0.230 0.000 0.767 69 G HN 0.506 nan 8.290 nan 0.000 0.552 70 A N -0.061 122.898 122.820 0.231 0.000 1.969 70 A HA 0.142 4.463 4.320 0.002 0.000 0.218 70 A C 2.150 179.905 177.584 0.286 0.000 1.169 70 A CA 1.388 53.557 52.037 0.219 0.000 0.635 70 A CB -0.450 18.718 19.000 0.279 0.000 0.810 70 A HN 0.362 nan 8.150 nan 0.000 0.445 71 F N 1.234 121.294 119.950 0.183 0.000 2.206 71 F HA -0.101 4.427 4.527 0.002 0.000 0.298 71 F C 2.551 178.323 175.800 -0.045 0.000 1.090 71 F CA 1.641 59.706 58.000 0.108 0.000 1.323 71 F CB -0.222 38.814 39.000 0.061 0.000 1.028 71 F HN 0.201 nan 8.300 nan 0.000 0.492 72 S N -0.025 115.846 115.700 0.285 0.000 2.370 72 S HA -0.239 4.232 4.470 0.002 0.000 0.226 72 S C 1.521 176.146 174.600 0.042 0.000 1.033 72 S CA 1.724 60.016 58.200 0.152 0.000 1.011 72 S CB -0.573 62.902 63.200 0.459 0.000 0.852 72 S HN 0.444 nan 8.310 nan 0.000 0.457 73 D N 0.822 121.255 120.400 0.056 0.000 2.178 73 D HA -0.006 4.635 4.640 0.002 0.000 0.201 73 D C 2.056 178.336 176.300 -0.033 0.000 0.980 73 D CA 1.125 55.133 54.000 0.014 0.000 0.842 73 D CB -0.352 40.394 40.800 -0.090 0.000 0.948 73 D HN 0.449 nan 8.370 nan 0.000 0.472 74 G N -0.146 108.560 108.800 -0.157 0.000 2.430 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.216 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.216 74 G C 1.520 176.329 174.900 -0.151 0.000 1.146 74 G CA 0.020 45.029 45.100 -0.151 0.000 0.793 74 G HN 0.221 nan 8.290 nan 0.000 0.537 75 L N 0.532 121.605 121.223 -0.250 0.000 2.083 75 L HA -0.023 4.318 4.340 0.002 0.000 0.209 75 L C 3.090 179.864 176.870 -0.159 0.000 1.083 75 L CA 1.047 55.726 54.840 -0.268 0.000 0.752 75 L CB -0.192 41.630 42.059 -0.394 0.000 0.899 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 A N -1.895 120.863 122.820 -0.105 0.000 2.251 76 A HA -0.054 4.267 4.320 0.002 0.000 0.209 76 A C 0.884 178.298 177.584 -0.283 0.000 1.187 76 A CA 0.438 52.386 52.037 -0.148 0.000 0.823 76 A CB -0.554 18.373 19.000 -0.121 0.000 0.846 76 A HN 0.459 nan 8.150 nan 0.000 0.486 77 H N -1.151 117.839 119.070 -0.133 0.000 2.510 77 H HA 0.364 4.921 4.556 0.002 0.000 0.266 77 H C 1.036 176.295 175.328 -0.114 0.000 1.146 77 H CA -0.247 55.726 56.048 -0.125 0.000 0.993 77 H CB 0.158 29.820 29.762 -0.167 0.000 1.727 77 H HN 0.286 nan 8.280 nan 0.000 0.590 78 L N -0.258 120.931 121.223 -0.055 0.000 2.447 78 L HA -0.170 4.171 4.340 0.002 0.000 0.225 78 L C 0.896 177.740 176.870 -0.044 0.000 1.148 78 L CA 1.439 56.239 54.840 -0.066 0.000 0.808 78 L CB 0.059 42.057 42.059 -0.100 0.000 0.928 78 L HN 0.389 nan 8.230 nan 0.000 0.448 79 D N -1.054 119.326 120.400 -0.033 0.000 2.305 79 D HA -0.074 4.567 4.640 0.002 0.000 0.206 79 D C 0.851 177.143 176.300 -0.012 0.000 0.974 79 D CA 0.555 54.539 54.000 -0.025 0.000 0.871 79 D CB 0.210 40.993 40.800 -0.029 0.000 0.947 79 D HN 0.055 nan 8.370 nan 0.000 0.516 80 N N 0.122 118.825 118.700 0.006 0.000 2.672 80 N HA 0.161 4.902 4.740 0.002 0.000 0.295 80 N C 0.424 175.933 175.510 -0.002 0.000 1.924 80 N CA -0.048 53.003 53.050 0.003 0.000 0.851 80 N CB 0.141 38.637 38.487 0.015 0.000 1.281 80 N HN -0.008 nan 8.380 nan 0.000 0.494 81 L N 0.026 121.255 121.223 0.011 0.000 2.046 81 L HA -0.136 4.205 4.340 0.002 0.000 0.208 81 L C 2.083 179.014 176.870 0.103 0.000 1.077 81 L CA 1.032 55.920 54.840 0.082 0.000 0.747 81 L CB -0.133 41.983 42.059 0.095 0.000 0.896 81 L HN 0.213 nan 8.230 nan 0.000 0.432 82 K N 0.347 120.758 120.400 0.018 0.000 2.034 82 K HA -0.184 4.137 4.320 0.002 0.000 0.214 82 K C 2.010 178.644 176.600 0.057 0.000 1.051 82 K CA 1.789 58.077 56.287 0.002 0.000 0.931 82 K CB -0.816 31.610 32.500 -0.122 0.000 0.715 82 K HN 0.366 nan 8.250 nan 0.000 0.446 83 G N -1.299 107.505 108.800 0.007 0.000 2.403 83 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 83 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 83 G C 1.466 176.306 174.900 -0.100 0.000 1.154 83 G CA 1.199 46.290 45.100 -0.016 0.000 0.784 83 G HN 0.299 nan 8.290 nan 0.000 0.538 84 T N 0.669 115.105 114.554 -0.196 0.000 2.833 84 T HA -0.051 4.300 4.350 0.002 0.000 0.269 84 T C 1.311 175.682 174.700 -0.548 0.000 1.054 84 T CA 0.811 62.622 62.100 -0.482 0.000 1.135 84 T CB -0.236 68.240 68.868 -0.654 0.000 0.869 84 T HN 0.244 nan 8.240 nan 0.000 0.466 85 F N 0.104 119.984 119.950 -0.117 0.000 2.654 85 F HA 0.560 5.088 4.527 0.002 0.000 0.303 85 F C 1.791 177.567 175.800 -0.041 0.000 1.099 85 F CA -0.889 57.051 58.000 -0.100 0.000 1.270 85 F CB -0.338 38.582 39.000 -0.133 0.000 1.024 85 F HN 0.050 nan 8.300 nan 0.000 0.548 86 A N 0.312 123.193 122.820 0.101 0.000 1.865 86 A HA -0.216 4.106 4.320 0.002 0.000 0.217 86 A C 2.351 179.981 177.584 0.077 0.000 1.191 86 A CA 2.638 54.737 52.037 0.103 0.000 0.623 86 A CB -1.230 17.814 19.000 0.074 0.000 0.826 86 A HN 0.374 nan 8.150 nan 0.000 0.444 87 T N -1.345 113.237 114.554 0.045 0.000 2.788 87 T HA -0.111 4.240 4.350 0.002 0.000 0.268 87 T C 1.686 176.433 174.700 0.077 0.000 1.044 87 T CA 1.373 63.499 62.100 0.043 0.000 1.139 87 T CB -0.360 68.520 68.868 0.021 0.000 0.867 87 T HN 0.107 nan 8.240 nan 0.000 0.454 88 L N 1.388 122.674 121.223 0.105 0.000 2.141 88 L HA 0.112 4.453 4.340 0.002 0.000 0.209 88 L C 2.820 179.794 176.870 0.174 0.000 1.094 88 L CA 1.197 56.136 54.840 0.164 0.000 0.763 88 L CB -1.407 40.757 42.059 0.174 0.000 0.908 88 L HN 0.369 nan 8.230 nan 0.000 0.437 89 S N -0.683 115.091 115.700 0.123 0.000 2.356 89 S HA -0.202 4.269 4.470 0.002 0.000 0.223 89 S C 1.860 176.509 174.600 0.083 0.000 1.032 89 S CA 1.501 59.789 58.200 0.148 0.000 1.005 89 S CB -0.060 63.243 63.200 0.171 0.000 0.867 89 S HN 0.540 nan 8.310 nan 0.000 0.449 90 E N 0.300 120.519 120.200 0.033 0.000 2.110 90 E HA -0.156 4.195 4.350 0.002 0.000 0.193 90 E C 2.080 178.640 176.600 -0.066 0.000 0.988 90 E CA 1.301 57.676 56.400 -0.042 0.000 0.804 90 E CB -0.278 29.424 29.700 0.003 0.000 0.745 90 E HN 0.433 nan 8.360 nan 0.000 0.458 91 L N 0.492 121.722 121.223 0.012 0.000 2.017 91 L HA -0.196 4.145 4.340 0.002 0.000 0.208 91 L C 2.001 178.821 176.870 -0.084 0.000 1.073 91 L CA 1.996 56.823 54.840 -0.023 0.000 0.745 91 L CB -0.368 41.712 42.059 0.036 0.000 0.894 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -1.906 117.132 119.070 -0.053 0.000 2.421 92 H HA -0.179 4.378 4.556 0.002 0.000 0.298 92 H C 2.332 177.581 175.328 -0.132 0.000 1.087 92 H CA 1.767 57.828 56.048 0.021 0.000 1.330 92 H CB -0.553 29.377 29.762 0.280 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.526 93 C N 0.222 119.292 119.300 -0.383 0.000 2.631 93 C HA -0.062 4.399 4.460 0.002 0.000 0.283 93 C C 2.214 176.938 174.990 -0.443 0.000 1.295 93 C CA 0.859 59.373 59.018 -0.841 0.000 1.697 93 C CB -0.420 26.467 27.740 -1.422 0.000 2.128 93 C HN 0.556 nan 8.230 nan 0.000 0.503 94 D N 0.428 120.628 120.400 -0.334 0.000 2.149 94 D HA -0.047 4.594 4.640 0.002 0.000 0.201 94 D C 2.061 178.189 176.300 -0.287 0.000 0.972 94 D CA 1.197 55.078 54.000 -0.199 0.000 0.835 94 D CB -0.290 40.468 40.800 -0.070 0.000 0.966 94 D HN 0.404 nan 8.370 nan 0.000 0.476 95 K N -0.012 120.187 120.400 -0.336 0.000 2.141 95 K HA 0.228 4.549 4.320 0.002 0.000 0.202 95 K C 2.055 178.309 176.600 -0.576 0.000 1.045 95 K CA 0.314 56.389 56.287 -0.353 0.000 0.971 95 K CB -0.027 32.359 32.500 -0.191 0.000 0.795 95 K HN 0.050 nan 8.250 nan 0.000 0.459 96 L N 0.073 120.990 121.223 -0.510 0.000 2.554 96 L HA 0.134 4.475 4.340 0.002 0.000 0.225 96 L C -0.431 176.308 176.870 -0.217 0.000 1.104 96 L CA -0.059 54.567 54.840 -0.355 0.000 0.866 96 L CB -0.373 41.500 42.059 -0.310 0.000 1.047 96 L HN 0.368 nan 8.230 nan 0.000 0.468 97 H N -0.932 118.150 119.070 0.020 0.000 2.756 97 H HA -0.103 4.454 4.556 0.002 0.000 0.315 97 H C -0.287 175.149 175.328 0.181 0.000 1.210 97 H CA 0.098 56.196 56.048 0.084 0.000 1.150 97 H CB -2.149 27.661 29.762 0.080 0.000 1.463 97 H HN 0.081 nan 8.280 nan 0.000 0.427 98 V N 1.437 121.433 119.914 0.137 0.000 2.406 98 V HA 0.035 4.156 4.120 0.002 0.000 0.272 98 V C 1.062 177.148 176.094 -0.015 0.000 1.043 98 V CA -0.488 61.768 62.300 -0.072 0.000 0.915 98 V CB 1.795 33.475 31.823 -0.237 0.000 0.988 98 V HN 0.304 nan 8.190 nan 0.000 0.466 99 D N 7.485 127.848 120.400 -0.061 0.000 2.434 99 D HA 0.097 4.739 4.640 0.002 0.000 0.252 99 D C -1.506 174.464 176.300 -0.549 0.000 1.185 99 D CA -1.729 52.161 54.000 -0.185 0.000 0.886 99 D CB 1.841 42.592 40.800 -0.082 0.000 1.148 99 D HN 0.243 nan 8.370 nan 0.000 0.483 100 P HA -0.133 nan 4.420 nan 0.000 0.220 100 P C 0.960 177.792 177.300 -0.779 0.000 1.144 100 P CA 0.677 63.023 63.100 -1.257 0.000 0.800 100 P CB 0.316 31.485 31.700 -0.884 0.000 0.772 101 E N -0.204 119.732 120.200 -0.440 0.000 2.171 101 E HA -0.202 4.149 4.350 0.002 0.000 0.197 101 E C 1.482 177.926 176.600 -0.260 0.000 0.997 101 E CA 1.139 57.379 56.400 -0.267 0.000 0.810 101 E CB -1.059 28.537 29.700 -0.173 0.000 0.738 101 E HN 0.466 nan 8.360 nan 0.000 0.467 102 N N -0.138 118.362 118.700 -0.334 0.000 2.381 102 N HA -0.110 4.631 4.740 0.002 0.000 0.182 102 N C 1.385 176.848 175.510 -0.077 0.000 1.025 102 N CA 0.552 53.475 53.050 -0.212 0.000 0.888 102 N CB -0.164 38.216 38.487 -0.178 0.000 0.965 102 N HN 0.070 nan 8.380 nan 0.000 0.438 103 F N 1.073 120.960 119.950 -0.106 0.000 2.171 103 F HA -0.037 4.491 4.527 0.002 0.000 0.300 103 F C 2.201 177.954 175.800 -0.079 0.000 1.090 103 F CA 0.775 58.717 58.000 -0.097 0.000 1.293 103 F CB -0.656 38.264 39.000 -0.134 0.000 1.013 103 F HN -0.083 nan 8.300 nan 0.000 0.486 104 R N 0.302 120.839 120.500 0.061 0.000 2.081 104 R HA -0.109 4.232 4.340 0.002 0.000 0.235 104 R C 2.307 178.594 176.300 -0.022 0.000 1.131 104 R CA 1.010 57.118 56.100 0.014 0.000 0.960 104 R CB -0.800 29.483 30.300 -0.028 0.000 0.856 104 R HN 0.260 nan 8.270 nan 0.000 0.436 105 L N 0.024 121.183 121.223 -0.107 0.000 2.043 105 L HA -0.215 4.126 4.340 0.002 0.000 0.212 105 L C 2.195 179.046 176.870 -0.031 0.000 1.075 105 L CA 0.913 55.623 54.840 -0.217 0.000 0.752 105 L CB -0.598 41.178 42.059 -0.472 0.000 0.891 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 L N 0.372 121.616 121.223 0.036 0.000 2.109 106 L HA 0.012 4.353 4.340 0.002 0.000 0.207 106 L C 2.350 179.260 176.870 0.066 0.000 1.086 106 L CA 1.992 56.879 54.840 0.078 0.000 0.760 106 L CB -1.226 40.896 42.059 0.106 0.000 0.910 106 L HN 0.102 nan 8.230 nan 0.000 0.437 107 G N -0.422 108.422 108.800 0.074 0.000 2.446 107 G HA2 -0.311 3.650 3.960 0.002 0.000 0.217 107 G HA3 -0.311 3.650 3.960 0.002 0.000 0.217 107 G C 1.426 176.375 174.900 0.083 0.000 1.168 107 G CA 0.821 45.974 45.100 0.087 0.000 0.771 107 G HN 0.457 nan 8.290 nan 0.000 0.551 108 N N 0.267 119.015 118.700 0.080 0.000 2.244 108 N HA -0.068 4.673 4.740 0.002 0.000 0.183 108 N C 2.300 177.868 175.510 0.096 0.000 1.016 108 N CA 0.847 53.954 53.050 0.095 0.000 0.866 108 N CB -0.363 38.182 38.487 0.098 0.000 0.980 108 N HN 0.200 nan 8.380 nan 0.000 0.430 109 V N 1.349 121.328 119.914 0.108 0.000 2.358 109 V HA -0.157 3.964 4.120 0.002 0.000 0.246 109 V C 2.347 178.452 176.094 0.017 0.000 1.047 109 V CA 0.943 63.298 62.300 0.092 0.000 1.035 109 V CB -0.496 31.401 31.823 0.123 0.000 0.658 109 V HN 0.189 nan 8.190 nan 0.000 0.452 110 L N -0.106 121.115 121.223 -0.003 0.000 2.046 110 L HA -0.127 4.214 4.340 0.002 0.000 0.208 110 L C 2.344 179.161 176.870 -0.089 0.000 1.077 110 L CA 1.841 56.639 54.840 -0.070 0.000 0.747 110 L CB -0.389 41.604 42.059 -0.110 0.000 0.896 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.179 118.725 119.914 -0.017 0.000 2.343 111 V HA -0.346 3.775 4.120 0.002 0.000 0.247 111 V C 2.586 178.615 176.094 -0.108 0.000 1.051 111 V CA 1.882 64.180 62.300 -0.005 0.000 1.036 111 V CB -0.782 31.139 31.823 0.163 0.000 0.654 111 V HN 0.656 nan 8.190 nan 0.000 0.451 112 C N -0.751 118.530 119.300 -0.032 0.000 2.422 112 C HA -0.084 4.377 4.460 0.002 0.000 0.279 112 C C 2.724 177.668 174.990 -0.075 0.000 1.305 112 C CA 0.695 59.694 59.018 -0.032 0.000 1.757 112 C CB -0.840 26.916 27.740 0.027 0.000 1.962 112 C HN 0.450 nan 8.230 nan 0.000 0.499 113 V N 0.725 120.573 119.914 -0.110 0.000 2.379 113 V HA -0.165 3.956 4.120 0.002 0.000 0.245 113 V C 2.318 178.298 176.094 -0.191 0.000 1.044 113 V CA 1.613 63.835 62.300 -0.131 0.000 1.036 113 V CB -0.523 31.194 31.823 -0.177 0.000 0.664 113 V HN 0.543 nan 8.190 nan 0.000 0.453 114 L N 0.218 121.246 121.223 -0.326 0.000 2.083 114 L HA -0.170 4.171 4.340 0.002 0.000 0.209 114 L C 2.699 179.251 176.870 -0.530 0.000 1.083 114 L CA 1.630 56.230 54.840 -0.399 0.000 0.752 114 L CB -0.758 40.927 42.059 -0.623 0.000 0.899 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 A N -0.876 121.461 122.820 -0.806 0.000 1.930 115 A HA -0.273 4.048 4.320 0.002 0.000 0.217 115 A C 2.108 179.649 177.584 -0.072 0.000 1.175 115 A CA 1.709 53.450 52.037 -0.493 0.000 0.627 115 A CB -0.862 17.995 19.000 -0.238 0.000 0.815 115 A HN 0.560 nan 8.150 nan 0.000 0.443 116 H N -2.016 116.972 119.070 -0.135 0.000 2.389 116 H HA -0.102 4.455 4.556 0.002 0.000 0.299 116 H C 2.037 177.302 175.328 -0.105 0.000 1.081 116 H CA 1.700 57.704 56.048 -0.074 0.000 1.345 116 H CB -0.086 29.653 29.762 -0.039 0.000 1.393 116 H HN 0.656 nan 8.280 nan 0.000 0.520 117 H N -1.495 117.546 119.070 -0.048 0.000 2.448 117 H HA -0.044 4.513 4.556 0.002 0.000 0.292 117 H C 0.935 175.995 175.328 -0.447 0.000 1.035 117 H CA 1.027 56.889 56.048 -0.309 0.000 1.349 117 H CB 0.372 29.764 29.762 -0.616 0.000 1.425 117 H HN 0.406 nan 8.280 nan 0.000 0.539 118 F N -0.017 119.972 119.950 0.064 0.000 2.731 118 F HA 0.183 4.711 4.527 0.001 0.000 0.298 118 F C 1.968 177.813 175.800 0.076 0.000 1.106 118 F CA 0.492 58.535 58.000 0.071 0.000 1.329 118 F CB 0.160 39.226 39.000 0.110 0.000 1.100 118 F HN 0.189 nan 8.300 nan 0.000 0.592 119 G N 1.303 110.209 108.800 0.178 0.000 2.685 119 G HA2 -0.413 3.548 3.960 0.002 0.000 0.329 119 G HA3 -0.413 3.548 3.960 0.002 0.000 0.329 119 G C 1.499 176.505 174.900 0.176 0.000 1.271 119 G CA 0.767 45.940 45.100 0.120 0.000 1.003 119 G HN 0.174 nan 8.290 nan 0.000 0.549 120 K N 1.343 121.819 120.400 0.127 0.000 2.280 120 K HA -0.061 4.260 4.320 0.002 0.000 0.202 120 K C 2.257 178.937 176.600 0.135 0.000 1.047 120 K CA 1.548 57.903 56.287 0.112 0.000 0.942 120 K CB -0.139 32.406 32.500 0.073 0.000 0.739 120 K HN 0.762 nan 8.250 nan 0.000 0.457 121 E N -0.282 120.029 120.200 0.184 0.000 2.481 121 E HA -0.071 4.280 4.350 0.002 0.000 0.195 121 E C -0.167 176.542 176.600 0.182 0.000 1.047 121 E CA -0.106 56.391 56.400 0.162 0.000 0.867 121 E CB 0.084 29.892 29.700 0.181 0.000 0.858 121 E HN 0.059 nan 8.360 nan 0.000 0.513 122 F N 2.742 122.743 119.950 0.085 0.000 2.660 122 F HA 0.148 4.675 4.527 0.001 0.000 0.342 122 F C 0.146 175.978 175.800 0.053 0.000 1.195 122 F CA -0.414 57.623 58.000 0.060 0.000 1.300 122 F CB -0.420 38.640 39.000 0.099 0.000 1.616 122 F HN -0.150 nan 8.300 nan 0.000 0.592 123 T N 0.642 115.156 114.554 -0.066 0.000 2.795 123 T HA 0.116 4.467 4.350 0.002 0.000 0.314 123 T C -1.499 173.110 174.700 -0.151 0.000 1.069 123 T CA -1.238 60.823 62.100 -0.065 0.000 1.071 123 T CB 0.824 69.665 68.868 -0.046 0.000 0.988 123 T HN 0.133 nan 8.240 nan 0.000 0.543 124 P HA -0.053 nan 4.420 nan 0.000 0.216 124 P C -1.437 175.803 177.300 -0.101 0.000 1.157 124 P CA 1.369 64.424 63.100 -0.074 0.000 0.880 124 P CB -1.188 30.496 31.700 -0.028 0.000 0.791 125 P HA -0.116 nan 4.420 nan 0.000 0.215 125 P C 1.591 178.822 177.300 -0.114 0.000 1.153 125 P CA 1.108 64.159 63.100 -0.081 0.000 0.853 125 P CB -0.471 31.193 31.700 -0.060 0.000 0.788 126 V N -0.032 119.776 119.914 -0.176 0.000 2.307 126 V HA -0.280 3.841 4.120 0.002 0.000 0.245 126 V C 2.735 178.664 176.094 -0.276 0.000 1.045 126 V CA 1.961 64.141 62.300 -0.201 0.000 1.024 126 V CB -1.349 30.307 31.823 -0.278 0.000 0.651 126 V HN 0.175 nan 8.190 nan 0.000 0.449 127 Q N 0.177 119.635 119.800 -0.570 0.000 2.096 127 Q HA -0.297 4.044 4.340 0.002 0.000 0.208 127 Q C 2.241 178.218 176.000 -0.039 0.000 0.993 127 Q CA 2.521 58.087 55.803 -0.395 0.000 0.862 127 Q CB -0.349 28.245 28.738 -0.240 0.000 0.915 127 Q HN 0.625 nan 8.270 nan 0.000 0.416 128 A N 0.618 123.409 122.820 -0.048 0.000 1.908 128 A HA -0.144 4.177 4.320 0.002 0.000 0.218 128 A C 2.289 179.877 177.584 0.007 0.000 1.181 128 A CA 1.846 53.881 52.037 -0.003 0.000 0.627 128 A CB -1.031 17.957 19.000 -0.020 0.000 0.818 128 A HN 0.605 nan 8.150 nan 0.000 0.445 129 A N -1.570 121.237 122.820 -0.022 0.000 1.877 129 A HA -0.106 4.215 4.320 0.002 0.000 0.216 129 A C 2.108 179.662 177.584 -0.049 0.000 1.186 129 A CA 1.606 53.603 52.037 -0.067 0.000 0.620 129 A CB -0.811 18.121 19.000 -0.114 0.000 0.822 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.120 120.427 120.300 0.012 0.000 2.293 130 Y HA -0.186 4.365 4.550 0.002 0.000 0.291 130 Y C 2.841 178.809 175.900 0.112 0.000 1.137 130 Y CA 1.615 59.778 58.100 0.104 0.000 1.202 130 Y CB -0.027 38.556 38.460 0.205 0.000 0.990 130 Y HN 0.313 nan 8.280 nan 0.000 0.537 131 Q N 0.588 120.524 119.800 0.228 0.000 2.096 131 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 131 Q C 2.012 178.072 176.000 0.099 0.000 0.982 131 Q CA 1.554 57.451 55.803 0.157 0.000 0.850 131 Q CB -0.337 28.467 28.738 0.111 0.000 0.901 131 Q HN 0.509 nan 8.270 nan 0.000 0.422 132 K N -0.057 120.375 120.400 0.054 0.000 2.057 132 K HA -0.090 4.231 4.320 0.002 0.000 0.207 132 K C 2.235 178.834 176.600 -0.001 0.000 1.049 132 K CA 1.226 57.521 56.287 0.013 0.000 0.931 132 K CB -0.134 32.352 32.500 -0.023 0.000 0.714 132 K HN -0.023 nan 8.250 nan 0.000 0.440 133 V N 0.876 120.786 119.914 -0.006 0.000 2.295 133 V HA -0.221 3.900 4.120 0.002 0.000 0.246 133 V C 2.201 178.302 176.094 0.012 0.000 1.049 133 V CA 1.508 63.783 62.300 -0.042 0.000 1.024 133 V CB -0.263 31.523 31.823 -0.062 0.000 0.648 133 V HN 0.121 nan 8.190 nan 0.000 0.447 134 V N -0.107 119.898 119.914 0.151 0.000 2.515 134 V HA -0.202 3.919 4.120 0.002 0.000 0.250 134 V C 2.592 178.726 176.094 0.068 0.000 1.058 134 V CA 1.839 64.255 62.300 0.194 0.000 1.064 134 V CB -0.594 31.388 31.823 0.264 0.000 0.675 134 V HN 0.561 nan 8.190 nan 0.000 0.461 135 A N 0.104 122.950 122.820 0.043 0.000 1.898 135 A HA -0.049 4.272 4.320 0.002 0.000 0.216 135 A C 2.390 179.955 177.584 -0.031 0.000 1.181 135 A CA 1.727 53.771 52.037 0.012 0.000 0.620 135 A CB -1.123 17.887 19.000 0.017 0.000 0.819 135 A HN 0.523 nan 8.150 nan 0.000 0.442 136 G N -0.749 108.021 108.800 -0.050 0.000 2.432 136 G HA2 -0.060 3.901 3.960 0.002 0.000 0.219 136 G HA3 -0.060 3.901 3.960 0.002 0.000 0.219 136 G C 1.453 176.265 174.900 -0.147 0.000 1.135 136 G CA 1.227 46.278 45.100 -0.082 0.000 0.767 136 G HN 0.308 nan 8.290 nan 0.000 0.550 137 V N 1.267 121.056 119.914 -0.209 0.000 2.346 137 V HA -0.025 4.096 4.120 0.002 0.000 0.244 137 V C 3.294 179.142 176.094 -0.409 0.000 1.037 137 V CA 1.763 63.810 62.300 -0.421 0.000 1.029 137 V CB -0.723 30.809 31.823 -0.485 0.000 0.663 137 V HN 0.449 nan 8.190 nan 0.000 0.454 138 A N 0.553 123.246 122.820 -0.212 0.000 1.903 138 A HA -0.347 3.974 4.320 0.002 0.000 0.219 138 A C 2.011 179.561 177.584 -0.056 0.000 1.191 138 A CA 2.688 54.665 52.037 -0.101 0.000 0.638 138 A CB -1.036 17.983 19.000 0.031 0.000 0.823 138 A HN 0.715 nan 8.150 nan 0.000 0.451 139 N N -0.220 118.444 118.700 -0.060 0.000 2.166 139 N HA -0.062 4.679 4.740 0.002 0.000 0.186 139 N C 1.992 177.485 175.510 -0.028 0.000 1.019 139 N CA 0.940 53.974 53.050 -0.027 0.000 0.856 139 N CB -0.254 38.212 38.487 -0.035 0.000 0.993 139 N HN 0.534 nan 8.380 nan 0.000 0.426 140 A N 1.469 124.226 122.820 -0.104 0.000 1.877 140 A HA -0.084 4.237 4.320 0.002 0.000 0.216 140 A C 2.116 179.680 177.584 -0.034 0.000 1.186 140 A CA 0.996 52.996 52.037 -0.063 0.000 0.620 140 A CB -0.769 18.192 19.000 -0.066 0.000 0.822 140 A HN 0.190 nan 8.150 nan 0.000 0.443 141 L N -0.951 120.123 121.223 -0.247 0.000 2.265 141 L HA -0.178 4.163 4.340 0.002 0.000 0.215 141 L C 2.773 179.723 176.870 0.134 0.000 1.117 141 L CA 0.853 55.536 54.840 -0.261 0.000 0.782 141 L CB -0.289 41.203 42.059 -0.945 0.000 0.914 141 L HN 0.482 nan 8.230 nan 0.000 0.441 142 A N -1.912 121.015 122.820 0.179 0.000 2.132 142 A HA -0.153 4.168 4.320 0.002 0.000 0.213 142 A C 2.113 179.867 177.584 0.283 0.000 1.154 142 A CA 0.317 52.458 52.037 0.174 0.000 0.753 142 A CB -0.692 18.321 19.000 0.022 0.000 0.826 142 A HN 0.478 nan 8.150 nan 0.000 0.469 143 H N 0.112 119.271 119.070 0.149 0.000 2.422 143 H HA -0.041 4.516 4.556 0.002 0.000 0.298 143 H C 0.612 176.036 175.328 0.160 0.000 1.098 143 H CA 1.328 57.449 56.048 0.123 0.000 1.315 143 H CB 0.246 30.057 29.762 0.082 0.000 1.382 143 H HN 0.184 nan 8.280 nan 0.000 0.523 144 K N 0.624 121.063 120.400 0.065 0.000 2.372 144 K HA 0.020 4.341 4.320 0.002 0.000 0.200 144 K C -0.608 176.038 176.600 0.078 0.000 1.022 144 K CA -0.261 56.012 56.287 -0.023 0.000 1.125 144 K CB -0.215 32.286 32.500 0.002 0.000 0.855 144 K HN 0.210 nan 8.250 nan 0.000 0.524 145 Y N 2.192 122.484 120.300 -0.013 0.000 2.620 145 Y HA -0.034 4.518 4.550 0.002 0.000 0.330 145 Y C 1.172 177.040 175.900 -0.054 0.000 1.186 145 Y CA 0.072 58.130 58.100 -0.070 0.000 1.467 145 Y CB 0.184 38.627 38.460 -0.029 0.000 1.262 145 Y HN 0.280 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.103 119.070 0.055 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.069 56.048 0.035 0.000 1.023 146 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496