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 2yrs_1_O DATA FIRST_RESID 2 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK QFTPPVQAAY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.044 0.000 1.182 2 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 2 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 3 H N 5.748 124.791 119.070 -0.044 0.000 2.741 3 H HA 0.528 5.084 4.556 0.000 0.000 0.261 3 H C -0.476 174.825 175.328 -0.046 0.000 1.365 3 H CA -0.517 55.507 56.048 -0.040 0.000 1.266 3 H CB 0.614 30.358 29.762 -0.030 0.000 1.485 3 H HN 0.280 nan 8.280 nan 0.000 0.529 4 L N 3.435 124.693 121.223 0.059 0.000 2.265 4 L HA 0.194 4.534 4.340 0.000 0.000 0.289 4 L C 1.014 177.880 176.870 -0.007 0.000 1.033 4 L CA -0.796 54.044 54.840 0.000 0.000 0.814 4 L CB 1.373 43.404 42.059 -0.046 0.000 1.203 4 L HN 0.627 nan 8.230 nan 0.000 0.423 5 T N 0.384 114.933 114.554 -0.009 0.000 2.788 5 T HA 0.060 4.410 4.350 0.000 0.000 0.333 5 T C -1.773 172.912 174.700 -0.025 0.000 1.090 5 T CA -0.883 61.206 62.100 -0.019 0.000 1.094 5 T CB 0.601 69.460 68.868 -0.016 0.000 0.999 5 T HN 0.378 nan 8.240 nan 0.000 0.549 6 P HA 0.016 nan 4.420 nan 0.000 0.222 6 P C 1.637 178.923 177.300 -0.023 0.000 1.153 6 P CA 0.395 63.480 63.100 -0.025 0.000 0.798 6 P CB 0.054 31.741 31.700 -0.023 0.000 0.796 7 E N 0.766 120.954 120.200 -0.020 0.000 2.033 7 E HA -0.228 4.122 4.350 0.000 0.000 0.199 7 E C 1.875 178.463 176.600 -0.020 0.000 1.011 7 E CA 1.545 57.935 56.400 -0.017 0.000 0.815 7 E CB -0.451 29.239 29.700 -0.015 0.000 0.755 7 E HN 0.349 nan 8.360 nan 0.000 0.451 8 E N 0.256 120.440 120.200 -0.026 0.000 2.085 8 E HA -0.205 4.145 4.350 0.000 0.000 0.194 8 E C 2.205 178.772 176.600 -0.054 0.000 0.994 8 E CA 1.153 57.530 56.400 -0.037 0.000 0.801 8 E CB -0.068 29.608 29.700 -0.041 0.000 0.743 8 E HN 0.039 nan 8.360 nan 0.000 0.453 9 K N 0.626 120.993 120.400 -0.054 0.000 2.032 9 K HA -0.177 4.143 4.320 0.000 0.000 0.209 9 K C 2.391 178.966 176.600 -0.042 0.000 1.048 9 K CA 1.723 57.972 56.287 -0.064 0.000 0.927 9 K CB -0.185 32.283 32.500 -0.052 0.000 0.712 9 K HN 0.090 nan 8.250 nan 0.000 0.441 10 S N -0.049 115.637 115.700 -0.024 0.000 2.383 10 S HA -0.102 4.368 4.470 0.000 0.000 0.227 10 S C 2.161 176.768 174.600 0.012 0.000 1.026 10 S CA 1.045 59.242 58.200 -0.006 0.000 0.981 10 S CB -0.333 62.864 63.200 -0.005 0.000 0.818 10 S HN 0.315 nan 8.310 nan 0.000 0.472 11 A N 1.289 124.114 122.820 0.009 0.000 1.902 11 A HA 0.086 4.406 4.320 0.000 0.000 0.217 11 A C 2.443 180.089 177.584 0.103 0.000 1.181 11 A CA 1.645 53.705 52.037 0.038 0.000 0.623 11 A CB -1.155 17.858 19.000 0.021 0.000 0.818 11 A HN 0.470 nan 8.150 nan 0.000 0.443 12 V N -0.316 119.627 119.914 0.048 0.000 2.261 12 V HA -0.235 3.886 4.120 0.000 0.000 0.246 12 V C 2.783 178.984 176.094 0.177 0.000 1.047 12 V CA 2.548 64.863 62.300 0.025 0.000 1.015 12 V CB -1.234 30.373 31.823 -0.359 0.000 0.642 12 V HN 0.616 nan 8.190 nan 0.000 0.446 13 T N 0.514 115.116 114.554 0.079 0.000 2.653 13 T HA -0.276 4.074 4.350 0.000 0.000 0.268 13 T C 1.996 176.801 174.700 0.175 0.000 1.035 13 T CA 1.959 64.132 62.100 0.123 0.000 1.154 13 T CB -0.537 68.358 68.868 0.044 0.000 0.862 13 T HN 0.586 nan 8.240 nan 0.000 0.441 14 A N 1.300 124.192 122.820 0.120 0.000 1.877 14 A HA 0.028 4.348 4.320 0.000 0.000 0.216 14 A C 2.339 179.976 177.584 0.088 0.000 1.186 14 A CA 1.016 53.105 52.037 0.086 0.000 0.620 14 A CB -0.859 18.169 19.000 0.045 0.000 0.822 14 A HN 0.403 nan 8.150 nan 0.000 0.443 15 L N -1.216 120.073 121.223 0.109 0.000 2.012 15 L HA -0.194 4.146 4.340 0.000 0.000 0.210 15 L C 2.455 179.387 176.870 0.104 0.000 1.073 15 L CA 2.003 56.840 54.840 -0.006 0.000 0.748 15 L CB -0.759 41.339 42.059 0.064 0.000 0.891 15 L HN 0.802 nan 8.230 nan 0.000 0.431 16 W N 0.702 122.086 121.300 0.140 0.000 2.402 16 W HA -0.134 4.526 4.660 0.000 0.000 0.286 16 W C 1.923 178.525 176.519 0.138 0.000 1.221 16 W CA 1.219 58.681 57.345 0.195 0.000 1.257 16 W CB -0.206 29.404 29.460 0.250 0.000 1.120 16 W HN 0.257 nan 8.180 nan 0.000 0.551 17 G N 0.811 109.711 108.800 0.167 0.000 2.448 17 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 17 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 17 G C 1.450 176.360 174.900 0.017 0.000 1.127 17 G CA 0.646 45.790 45.100 0.073 0.000 0.766 17 G HN 0.268 nan 8.290 nan 0.000 0.552 18 K N -0.256 120.163 120.400 0.032 0.000 2.487 18 K HA 0.203 4.524 4.320 0.000 0.000 0.192 18 K C 0.143 176.835 176.600 0.153 0.000 1.027 18 K CA -0.286 56.074 56.287 0.122 0.000 1.054 18 K CB 0.697 33.331 32.500 0.224 0.000 0.824 18 K HN 0.131 nan 8.250 nan 0.000 0.510 19 V N 2.656 122.518 119.914 -0.087 0.000 2.498 19 V HA 0.035 4.155 4.120 0.000 0.000 0.279 19 V C 0.019 175.921 176.094 -0.320 0.000 1.048 19 V CA -0.798 61.341 62.300 -0.267 0.000 0.967 19 V CB 1.110 32.436 31.823 -0.829 0.000 0.988 19 V HN 0.222 nan 8.190 nan 0.000 0.473 20 N N 4.453 122.980 118.700 -0.288 0.000 2.437 20 N HA 0.168 4.908 4.740 0.000 0.000 0.243 20 N C 0.629 175.995 175.510 -0.240 0.000 1.041 20 N CA -0.035 52.880 53.050 -0.225 0.000 0.940 20 N CB 1.696 40.067 38.487 -0.193 0.000 1.133 20 N HN 0.380 nan 8.380 nan 0.000 0.506 21 V N 3.406 123.211 119.914 -0.182 0.000 2.358 21 V HA -0.192 3.928 4.120 0.000 0.000 0.246 21 V C 1.375 177.436 176.094 -0.054 0.000 1.047 21 V CA 1.413 63.651 62.300 -0.102 0.000 1.035 21 V CB -0.451 31.387 31.823 0.026 0.000 0.658 21 V HN 0.564 nan 8.190 nan 0.000 0.452 22 D N 0.124 120.493 120.400 -0.052 0.000 2.137 22 D HA -0.266 4.374 4.640 0.000 0.000 0.189 22 D C 2.137 178.393 176.300 -0.074 0.000 0.998 22 D CA 2.118 56.089 54.000 -0.048 0.000 0.839 22 D CB -0.221 40.551 40.800 -0.047 0.000 0.962 22 D HN 0.630 nan 8.370 nan 0.000 0.446 23 E N 0.150 120.284 120.200 -0.111 0.000 2.012 23 E HA -0.197 4.153 4.350 0.000 0.000 0.197 23 E C 2.117 178.625 176.600 -0.154 0.000 1.007 23 E CA 1.456 57.772 56.400 -0.140 0.000 0.816 23 E CB -0.163 29.422 29.700 -0.191 0.000 0.762 23 E HN 0.063 nan 8.360 nan 0.000 0.451 24 V N 0.875 120.668 119.914 -0.202 0.000 2.332 24 V HA -0.232 3.888 4.120 0.000 0.000 0.248 24 V C 2.414 178.450 176.094 -0.097 0.000 1.055 24 V CA 2.026 64.215 62.300 -0.185 0.000 1.038 24 V CB -1.042 30.642 31.823 -0.230 0.000 0.651 24 V HN 0.589 nan 8.190 nan 0.000 0.450 25 G N -0.174 108.590 108.800 -0.061 0.000 2.421 25 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 25 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 25 G C 1.621 176.497 174.900 -0.040 0.000 1.171 25 G CA 0.938 46.023 45.100 -0.026 0.000 0.775 25 G HN 0.590 nan 8.290 nan 0.000 0.543 26 G N 0.122 108.892 108.800 -0.049 0.000 2.402 26 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 26 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 26 G C 1.637 176.507 174.900 -0.051 0.000 1.162 26 G CA 0.960 46.033 45.100 -0.045 0.000 0.777 26 G HN 0.387 nan 8.290 nan 0.000 0.539 27 E N 0.614 120.775 120.200 -0.066 0.000 2.072 27 E HA -0.071 4.279 4.350 0.000 0.000 0.191 27 E C 2.969 179.529 176.600 -0.067 0.000 0.985 27 E CA 0.966 57.323 56.400 -0.070 0.000 0.801 27 E CB -0.221 29.432 29.700 -0.079 0.000 0.750 27 E HN 0.342 nan 8.360 nan 0.000 0.452 28 A N 1.224 124.007 122.820 -0.062 0.000 1.858 28 A HA -0.171 4.149 4.320 0.000 0.000 0.216 28 A C 2.220 179.786 177.584 -0.029 0.000 1.190 28 A CA 1.143 53.150 52.037 -0.049 0.000 0.617 28 A CB -0.700 18.267 19.000 -0.054 0.000 0.827 28 A HN 0.235 nan 8.150 nan 0.000 0.443 29 L N 0.128 121.336 121.223 -0.025 0.000 2.042 29 L HA -0.068 4.272 4.340 0.000 0.000 0.210 29 L C 2.422 179.274 176.870 -0.030 0.000 1.076 29 L CA 2.251 57.083 54.840 -0.013 0.000 0.749 29 L CB -0.946 41.103 42.059 -0.016 0.000 0.893 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 G N -1.297 107.478 108.800 -0.042 0.000 2.402 30 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 30 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 30 G C 1.748 176.612 174.900 -0.059 0.000 1.162 30 G CA 0.559 45.631 45.100 -0.047 0.000 0.777 30 G HN 0.342 nan 8.290 nan 0.000 0.539 31 R N -0.586 119.873 120.500 -0.069 0.000 2.083 31 R HA -0.034 4.306 4.340 0.000 0.000 0.237 31 R C 2.469 178.717 176.300 -0.088 0.000 1.137 31 R CA 1.150 57.193 56.100 -0.094 0.000 0.951 31 R CB -0.683 29.556 30.300 -0.103 0.000 0.851 31 R HN 0.337 nan 8.270 nan 0.000 0.434 32 L N 0.966 122.178 121.223 -0.019 0.000 2.034 32 L HA -0.231 4.109 4.340 0.000 0.000 0.217 32 L C 1.864 178.726 176.870 -0.013 0.000 1.077 32 L CA 1.810 56.683 54.840 0.055 0.000 0.769 32 L CB -0.417 41.696 42.059 0.090 0.000 0.890 32 L HN 0.118 nan 8.230 nan 0.000 0.435 33 L N -1.877 119.328 121.223 -0.029 0.000 2.240 33 L HA -0.033 4.307 4.340 0.000 0.000 0.211 33 L C 2.274 179.095 176.870 -0.081 0.000 1.106 33 L CA 0.963 55.788 54.840 -0.026 0.000 0.793 33 L CB -0.737 41.321 42.059 -0.002 0.000 0.927 33 L HN 0.112 nan 8.230 nan 0.000 0.446 34 V N -2.011 117.834 119.914 -0.115 0.000 2.575 34 V HA -0.056 4.064 4.120 0.000 0.000 0.242 34 V C 2.214 178.176 176.094 -0.220 0.000 1.045 34 V CA 0.722 62.943 62.300 -0.132 0.000 1.065 34 V CB 0.326 32.080 31.823 -0.115 0.000 0.717 34 V HN 0.140 nan 8.190 nan 0.000 0.467 35 V N -1.296 118.408 119.914 -0.350 0.000 2.591 35 V HA -0.070 4.050 4.120 0.000 0.000 0.249 35 V C 0.614 176.175 176.094 -0.888 0.000 1.053 35 V CA 1.280 63.204 62.300 -0.626 0.000 1.068 35 V CB -0.551 30.787 31.823 -0.808 0.000 0.689 35 V HN 0.611 nan 8.190 nan 0.000 0.462 36 Y N -0.894 119.139 120.300 -0.445 0.000 2.535 36 Y HA 0.402 4.952 4.550 0.000 0.000 0.351 36 Y C -2.094 173.231 175.900 -0.958 0.000 1.050 36 Y CA -2.890 54.544 58.100 -1.110 0.000 1.168 36 Y CB 0.654 38.417 38.460 -1.161 0.000 1.116 36 Y HN 0.151 nan 8.280 nan 0.000 0.654 37 P HA -0.141 nan 4.420 nan 0.000 0.222 37 P C 1.181 178.482 177.300 0.001 0.000 1.147 37 P CA 1.400 64.442 63.100 -0.096 0.000 0.790 37 P CB -0.072 31.650 31.700 0.036 0.000 0.780 38 W N 0.014 121.360 121.300 0.076 0.000 2.525 38 W HA -0.061 4.599 4.660 0.000 0.000 0.259 38 W C 1.553 178.074 176.519 0.002 0.000 1.253 38 W CA 1.297 58.651 57.345 0.015 0.000 1.262 38 W CB -2.397 27.066 29.460 0.005 0.000 1.122 38 W HN -0.069 nan 8.180 nan 0.000 0.607 39 T N -1.520 112.941 114.554 -0.154 0.000 2.995 39 T HA -0.159 4.191 4.350 0.000 0.000 0.269 39 T C 1.516 176.310 174.700 0.157 0.000 1.091 39 T CA 1.306 63.433 62.100 0.044 0.000 1.128 39 T CB -0.625 68.269 68.868 0.043 0.000 0.891 39 T HN 0.426 nan 8.240 nan 0.000 0.492 40 Q N 1.315 121.182 119.800 0.111 0.000 2.376 40 Q HA -0.172 4.168 4.340 0.000 0.000 0.211 40 Q C 2.380 178.354 176.000 -0.044 0.000 0.986 40 Q CA 1.353 57.244 55.803 0.146 0.000 0.886 40 Q CB -0.488 28.300 28.738 0.084 0.000 0.927 40 Q HN 0.784 nan 8.270 nan 0.000 0.457 41 R N -0.463 119.895 120.500 -0.236 0.000 2.249 41 R HA -0.123 4.217 4.340 0.000 0.000 0.230 41 R C 0.909 176.830 176.300 -0.631 0.000 1.121 41 R CA 1.263 57.102 56.100 -0.436 0.000 0.997 41 R CB -0.246 29.699 30.300 -0.592 0.000 0.867 41 R HN 0.174 nan 8.270 nan 0.000 0.465 42 F N -0.367 119.269 119.950 -0.523 0.000 2.714 42 F HA 0.247 4.774 4.527 -0.000 0.000 0.294 42 F C 0.433 175.655 175.800 -0.964 0.000 1.120 42 F CA -0.052 57.427 58.000 -0.867 0.000 1.398 42 F CB 0.428 38.640 39.000 -1.313 0.000 1.120 42 F HN -0.113 nan 8.300 nan 0.000 0.589 43 F N -0.472 119.335 119.950 -0.239 0.000 2.841 43 F HA 0.276 4.803 4.527 0.000 0.000 0.358 43 F C 1.387 176.985 175.800 -0.338 0.000 1.261 43 F CA -0.977 56.644 58.000 -0.631 0.000 1.233 43 F CB -0.662 37.762 39.000 -0.960 0.000 1.008 43 F HN -0.116 nan 8.300 nan 0.000 0.507 44 E N 0.298 120.463 120.200 -0.057 0.000 2.130 44 E HA -0.234 4.116 4.350 0.000 0.000 0.196 44 E C 2.219 178.867 176.600 0.080 0.000 0.998 44 E CA 1.865 58.268 56.400 0.006 0.000 0.806 44 E CB -0.147 29.541 29.700 -0.021 0.000 0.738 44 E HN 0.478 nan 8.360 nan 0.000 0.459 45 S N 0.416 116.189 115.700 0.121 0.000 2.453 45 S HA -0.084 4.387 4.470 0.000 0.000 0.231 45 S C 1.681 176.509 174.600 0.381 0.000 1.005 45 S CA 0.335 58.668 58.200 0.222 0.000 0.949 45 S CB -0.328 63.012 63.200 0.234 0.000 0.774 45 S HN 0.065 nan 8.310 nan 0.000 0.510 46 F N 2.904 122.914 119.950 0.100 0.000 2.699 46 F HA 0.352 4.879 4.527 0.000 0.000 0.298 46 F C 2.055 177.883 175.800 0.046 0.000 1.154 46 F CA -0.326 57.714 58.000 0.067 0.000 1.457 46 F CB -1.338 37.696 39.000 0.057 0.000 1.106 46 F HN 0.529 nan 8.300 nan 0.000 0.585 47 G N 0.246 109.183 108.800 0.227 0.000 2.503 47 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 47 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 47 G C -0.750 174.213 174.900 0.105 0.000 1.179 47 G CA -0.189 44.990 45.100 0.131 0.000 0.944 47 G HN 0.326 nan 8.290 nan 0.000 0.580 48 D N 0.774 121.221 120.400 0.079 0.000 2.316 48 D HA 0.570 5.210 4.640 0.000 0.000 0.245 48 D C 1.025 177.359 176.300 0.056 0.000 1.171 48 D CA -0.279 53.755 54.000 0.056 0.000 0.856 48 D CB 0.403 41.226 40.800 0.038 0.000 1.090 48 D HN 0.449 nan 8.370 nan 0.000 0.476 49 L N 3.396 124.650 121.223 0.051 0.000 3.218 49 L HA 0.163 4.503 4.340 0.000 0.000 0.279 49 L C 1.417 178.303 176.870 0.027 0.000 1.287 49 L CA -0.207 54.660 54.840 0.045 0.000 1.024 49 L CB 0.244 42.340 42.059 0.061 0.000 1.409 49 L HN 0.437 nan 8.230 nan 0.000 0.580 50 S N -2.106 113.607 115.700 0.022 0.000 2.528 50 S HA 0.051 4.521 4.470 0.000 0.000 0.219 50 S C 0.916 175.520 174.600 0.006 0.000 0.985 50 S CA 0.316 58.525 58.200 0.015 0.000 0.914 50 S CB -0.146 63.063 63.200 0.015 0.000 0.776 50 S HN 0.439 nan 8.310 nan 0.000 0.526 51 T N -2.427 112.129 114.554 0.003 0.000 2.903 51 T HA 0.583 4.933 4.350 0.000 0.000 0.299 51 T C -2.714 171.978 174.700 -0.013 0.000 1.093 51 T CA -1.800 60.296 62.100 -0.007 0.000 1.002 51 T CB 1.758 70.623 68.868 -0.005 0.000 1.127 51 T HN -0.246 nan 8.240 nan 0.000 0.488 52 P HA -0.144 nan 4.420 nan 0.000 0.214 52 P C 1.266 178.550 177.300 -0.028 0.000 1.169 52 P CA 1.324 64.403 63.100 -0.035 0.000 0.908 52 P CB -0.032 31.641 31.700 -0.045 0.000 0.791 53 D N -0.620 119.766 120.400 -0.023 0.000 2.154 53 D HA -0.231 4.409 4.640 0.000 0.000 0.190 53 D C 1.964 178.257 176.300 -0.012 0.000 1.003 53 D CA 2.018 56.007 54.000 -0.018 0.000 0.849 53 D CB -0.717 40.075 40.800 -0.014 0.000 0.942 53 D HN 0.093 nan 8.370 nan 0.000 0.446 54 A N 0.864 123.681 122.820 -0.005 0.000 1.892 54 A HA -0.182 4.138 4.320 0.000 0.000 0.218 54 A C 2.652 180.241 177.584 0.008 0.000 1.188 54 A CA 1.756 53.795 52.037 0.004 0.000 0.631 54 A CB -0.879 18.127 19.000 0.010 0.000 0.822 54 A HN 0.167 nan 8.150 nan 0.000 0.447 55 V N -0.122 119.795 119.914 0.003 0.000 2.237 55 V HA -0.289 3.831 4.120 0.000 0.000 0.245 55 V C 2.674 178.764 176.094 -0.006 0.000 1.046 55 V CA 2.103 64.406 62.300 0.005 0.000 1.007 55 V CB -0.677 31.141 31.823 -0.009 0.000 0.638 55 V HN 0.516 nan 8.190 nan 0.000 0.445 56 M N 0.550 120.138 119.600 -0.020 0.000 2.213 56 M HA -0.046 4.434 4.480 0.000 0.000 0.263 56 M C 2.157 178.442 176.300 -0.024 0.000 1.062 56 M CA 1.890 57.172 55.300 -0.029 0.000 1.105 56 M CB -1.758 30.819 32.600 -0.037 0.000 1.385 56 M HN 0.454 nan 8.290 nan 0.000 0.417 57 G N -0.014 108.775 108.800 -0.018 0.000 2.683 57 G HA2 -0.105 3.855 3.960 0.000 0.000 0.213 57 G HA3 -0.105 3.855 3.960 0.000 0.000 0.213 57 G C 0.763 175.654 174.900 -0.016 0.000 1.142 57 G CA -0.195 44.894 45.100 -0.017 0.000 0.793 57 G HN 0.427 nan 8.290 nan 0.000 0.534 58 N N 1.370 120.065 118.700 -0.007 0.000 2.483 58 N HA 0.079 4.819 4.740 0.000 0.000 0.264 58 N C -1.270 174.219 175.510 -0.034 0.000 1.197 58 N CA -1.376 51.671 53.050 -0.004 0.000 0.927 58 N CB 2.182 40.689 38.487 0.033 0.000 1.065 58 N HN 0.008 nan 8.380 nan 0.000 0.461 59 P HA 0.034 nan 4.420 nan 0.000 0.234 59 P C 0.662 177.871 177.300 -0.151 0.000 1.175 59 P CA 0.769 63.822 63.100 -0.080 0.000 0.801 59 P CB 0.578 32.239 31.700 -0.065 0.000 0.891 60 K N 0.036 120.289 120.400 -0.245 0.000 2.057 60 K HA -0.042 4.278 4.320 0.000 0.000 0.206 60 K C 2.103 178.376 176.600 -0.545 0.000 1.050 60 K CA 1.062 57.010 56.287 -0.566 0.000 0.935 60 K CB -0.779 31.153 32.500 -0.947 0.000 0.715 60 K HN -0.047 nan 8.250 nan 0.000 0.439 61 V N 1.946 121.741 119.914 -0.197 0.000 2.252 61 V HA -0.318 3.802 4.120 0.000 0.000 0.249 61 V C 2.211 178.301 176.094 -0.008 0.000 1.056 61 V CA 1.858 64.177 62.300 0.032 0.000 1.022 61 V CB -0.376 31.483 31.823 0.060 0.000 0.641 61 V HN 0.313 nan 8.190 nan 0.000 0.445 62 K N -0.388 119.985 120.400 -0.045 0.000 2.063 62 K HA -0.156 4.164 4.320 0.000 0.000 0.208 62 K C 2.263 178.844 176.600 -0.033 0.000 1.048 62 K CA 1.529 57.793 56.287 -0.039 0.000 0.928 62 K CB -0.434 32.038 32.500 -0.046 0.000 0.713 62 K HN 0.497 nan 8.250 nan 0.000 0.442 63 A N 0.331 123.118 122.820 -0.054 0.000 1.902 63 A HA -0.216 4.104 4.320 0.000 0.000 0.217 63 A C 1.906 179.510 177.584 0.033 0.000 1.181 63 A CA 1.802 53.819 52.037 -0.033 0.000 0.623 63 A CB -0.713 18.241 19.000 -0.076 0.000 0.818 63 A HN 0.375 nan 8.150 nan 0.000 0.443 64 H N -0.388 118.652 119.070 -0.050 0.000 2.389 64 H HA 0.026 4.582 4.556 0.000 0.000 0.299 64 H C 2.146 177.515 175.328 0.068 0.000 1.081 64 H CA 1.531 57.619 56.048 0.067 0.000 1.345 64 H CB -0.458 29.432 29.762 0.212 0.000 1.393 64 H HN 0.349 nan 8.280 nan 0.000 0.520 65 G N 0.317 109.116 108.800 -0.003 0.000 2.402 65 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 65 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 65 G C 1.712 176.591 174.900 -0.035 0.000 1.162 65 G CA 0.693 45.767 45.100 -0.043 0.000 0.777 65 G HN 0.415 nan 8.290 nan 0.000 0.539 66 K N 0.473 120.863 120.400 -0.016 0.000 2.001 66 K HA -0.170 4.150 4.320 0.000 0.000 0.214 66 K C 2.444 179.058 176.600 0.023 0.000 1.050 66 K CA 1.804 58.096 56.287 0.008 0.000 0.934 66 K CB -0.260 32.244 32.500 0.007 0.000 0.718 66 K HN 0.240 nan 8.250 nan 0.000 0.443 67 K N 0.142 120.541 120.400 -0.001 0.000 2.020 67 K HA -0.169 4.151 4.320 0.000 0.000 0.212 67 K C 1.985 178.592 176.600 0.011 0.000 1.050 67 K CA 1.873 58.169 56.287 0.015 0.000 0.929 67 K CB -0.104 32.411 32.500 0.024 0.000 0.714 67 K HN 0.044 nan 8.250 nan 0.000 0.443 68 V N 1.396 121.256 119.914 -0.091 0.000 2.358 68 V HA -0.235 3.885 4.120 0.000 0.000 0.246 68 V C 2.219 178.386 176.094 0.123 0.000 1.047 68 V CA 1.346 63.634 62.300 -0.021 0.000 1.035 68 V CB -0.289 31.466 31.823 -0.114 0.000 0.658 68 V HN 0.432 nan 8.190 nan 0.000 0.452 69 L N 0.390 121.689 121.223 0.125 0.000 2.313 69 L HA 0.046 4.386 4.340 0.000 0.000 0.214 69 L C 2.390 179.475 176.870 0.359 0.000 1.119 69 L CA 1.748 56.741 54.840 0.256 0.000 0.809 69 L CB -1.276 40.899 42.059 0.192 0.000 0.933 69 L HN 0.431 nan 8.230 nan 0.000 0.449 70 G N -0.321 108.619 108.800 0.234 0.000 2.446 70 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 70 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 70 G C 1.633 176.675 174.900 0.238 0.000 1.168 70 G CA 0.845 46.078 45.100 0.223 0.000 0.771 70 G HN 0.506 nan 8.290 nan 0.000 0.551 71 A N -0.044 122.919 122.820 0.238 0.000 1.968 71 A HA 0.188 4.508 4.320 0.000 0.000 0.217 71 A C 2.120 179.915 177.584 0.353 0.000 1.169 71 A CA 1.268 53.464 52.037 0.266 0.000 0.638 71 A CB -0.441 18.736 19.000 0.296 0.000 0.812 71 A HN 0.384 nan 8.150 nan 0.000 0.446 72 F N 0.615 120.687 119.950 0.203 0.000 2.102 72 F HA -0.146 4.381 4.527 0.000 0.000 0.298 72 F C 2.651 178.485 175.800 0.057 0.000 1.105 72 F CA 1.822 59.906 58.000 0.140 0.000 1.239 72 F CB -0.285 38.751 39.000 0.061 0.000 0.991 72 F HN 0.207 nan 8.300 nan 0.000 0.474 73 S N 0.228 116.091 115.700 0.271 0.000 2.353 73 S HA -0.237 4.233 4.470 0.000 0.000 0.222 73 S C 1.610 176.212 174.600 0.003 0.000 1.035 73 S CA 1.744 60.066 58.200 0.203 0.000 1.025 73 S CB -0.535 62.969 63.200 0.506 0.000 0.902 73 S HN 0.455 nan 8.310 nan 0.000 0.440 74 D N 0.440 120.872 120.400 0.054 0.000 2.228 74 D HA -0.075 4.565 4.640 0.000 0.000 0.203 74 D C 1.820 178.067 176.300 -0.089 0.000 0.988 74 D CA 1.228 55.226 54.000 -0.003 0.000 0.864 74 D CB -0.653 40.156 40.800 0.015 0.000 0.928 74 D HN 0.521 nan 8.370 nan 0.000 0.469 75 G N -0.372 108.324 108.800 -0.174 0.000 2.777 75 G HA2 -0.055 3.905 3.960 0.000 0.000 0.211 75 G HA3 -0.055 3.905 3.960 0.000 0.000 0.211 75 G C 1.402 176.134 174.900 -0.280 0.000 1.149 75 G CA -0.151 44.810 45.100 -0.231 0.000 0.785 75 G HN 0.125 nan 8.290 nan 0.000 0.536 76 L N 1.435 122.412 121.223 -0.410 0.000 2.191 76 L HA 0.103 4.443 4.340 0.000 0.000 0.212 76 L C 3.024 179.708 176.870 -0.310 0.000 1.103 76 L CA 1.252 55.839 54.840 -0.423 0.000 0.769 76 L CB -0.921 40.811 42.059 -0.544 0.000 0.908 76 L HN 0.279 nan 8.230 nan 0.000 0.438 77 A N -1.678 120.940 122.820 -0.337 0.000 2.066 77 A HA -0.133 4.187 4.320 0.000 0.000 0.218 77 A C 0.908 178.075 177.584 -0.696 0.000 1.157 77 A CA 0.952 52.692 52.037 -0.495 0.000 0.670 77 A CB -0.711 17.944 19.000 -0.576 0.000 0.804 77 A HN 0.580 nan 8.150 nan 0.000 0.453 78 H N -1.437 117.532 119.070 -0.168 0.000 2.534 78 H HA 0.312 4.868 4.556 0.000 0.000 0.250 78 H C 0.634 175.873 175.328 -0.149 0.000 1.256 78 H CA -0.578 55.376 56.048 -0.158 0.000 1.000 78 H CB 0.598 30.241 29.762 -0.198 0.000 1.801 78 H HN 0.198 nan 8.280 nan 0.000 0.569 79 L N 0.553 121.723 121.223 -0.088 0.000 2.291 79 L HA -0.069 4.271 4.340 0.000 0.000 0.214 79 L C 1.087 177.925 176.870 -0.052 0.000 1.120 79 L CA 1.577 56.358 54.840 -0.098 0.000 0.799 79 L CB 0.004 41.983 42.059 -0.133 0.000 0.925 79 L HN 0.471 nan 8.230 nan 0.000 0.446 80 D N -1.267 119.116 120.400 -0.029 0.000 2.328 80 D HA 0.033 4.673 4.640 0.000 0.000 0.221 80 D C 0.249 176.543 176.300 -0.010 0.000 1.072 80 D CA 0.273 54.267 54.000 -0.011 0.000 0.850 80 D CB 0.122 40.917 40.800 -0.008 0.000 0.922 80 D HN 0.201 nan 8.370 nan 0.000 0.516 81 N N 0.626 119.318 118.700 -0.014 0.000 2.700 81 N HA 0.089 4.829 4.740 0.000 0.000 0.242 81 N C 0.555 176.036 175.510 -0.049 0.000 1.541 81 N CA -0.092 52.937 53.050 -0.035 0.000 0.764 81 N CB 0.035 38.495 38.487 -0.045 0.000 1.319 81 N HN -0.128 nan 8.380 nan 0.000 0.518 82 L N 0.559 121.770 121.223 -0.020 0.000 2.093 82 L HA -0.020 4.320 4.340 0.000 0.000 0.208 82 L C 2.063 178.988 176.870 0.092 0.000 1.085 82 L CA 0.934 55.810 54.840 0.060 0.000 0.755 82 L CB -0.028 42.091 42.059 0.100 0.000 0.904 82 L HN 0.355 nan 8.230 nan 0.000 0.435 83 K N -0.166 120.237 120.400 0.005 0.000 2.026 83 K HA -0.117 4.203 4.320 0.000 0.000 0.208 83 K C 2.096 178.722 176.600 0.042 0.000 1.048 83 K CA 1.488 57.778 56.287 0.005 0.000 0.929 83 K CB -0.548 31.853 32.500 -0.165 0.000 0.713 83 K HN 0.378 nan 8.250 nan 0.000 0.439 84 G N 1.028 109.815 108.800 -0.022 0.000 2.404 84 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 84 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 84 G C 1.519 176.349 174.900 -0.117 0.000 1.174 84 G CA 1.237 46.308 45.100 -0.049 0.000 0.780 84 G HN 0.214 nan 8.290 nan 0.000 0.537 85 T N 0.830 115.254 114.554 -0.216 0.000 2.737 85 T HA -0.110 4.240 4.350 0.000 0.000 0.269 85 T C 1.570 175.997 174.700 -0.454 0.000 1.040 85 T CA 1.045 62.890 62.100 -0.425 0.000 1.142 85 T CB -0.252 68.248 68.868 -0.613 0.000 0.861 85 T HN 0.220 nan 8.240 nan 0.000 0.456 86 F N 0.214 120.129 119.950 -0.058 0.000 2.653 86 F HA 0.572 5.099 4.527 -0.000 0.000 0.304 86 F C 1.938 177.735 175.800 -0.005 0.000 1.092 86 F CA -1.005 56.966 58.000 -0.048 0.000 1.279 86 F CB -0.471 38.474 39.000 -0.091 0.000 1.044 86 F HN 0.076 nan 8.300 nan 0.000 0.564 87 A N -0.145 122.752 122.820 0.128 0.000 1.877 87 A HA -0.172 4.148 4.320 0.000 0.000 0.216 87 A C 2.318 179.966 177.584 0.106 0.000 1.186 87 A CA 2.501 54.614 52.037 0.127 0.000 0.620 87 A CB -1.111 17.941 19.000 0.086 0.000 0.822 87 A HN 0.274 nan 8.150 nan 0.000 0.443 88 T N 0.408 115.005 114.554 0.072 0.000 2.746 88 T HA -0.084 4.266 4.350 0.000 0.000 0.267 88 T C 1.771 176.540 174.700 0.115 0.000 1.039 88 T CA 1.448 63.589 62.100 0.068 0.000 1.142 88 T CB -0.354 68.537 68.868 0.039 0.000 0.866 88 T HN 0.345 nan 8.240 nan 0.000 0.444 89 L N 0.720 122.049 121.223 0.177 0.000 2.141 89 L HA -0.058 4.282 4.340 0.000 0.000 0.209 89 L C 2.827 179.880 176.870 0.304 0.000 1.094 89 L CA 0.820 55.820 54.840 0.267 0.000 0.763 89 L CB -0.475 41.778 42.059 0.322 0.000 0.908 89 L HN 0.296 nan 8.230 nan 0.000 0.437 90 S N -0.011 115.813 115.700 0.207 0.000 2.355 90 S HA -0.202 4.268 4.470 0.000 0.000 0.222 90 S C 1.796 176.484 174.600 0.146 0.000 1.031 90 S CA 1.455 59.786 58.200 0.218 0.000 0.993 90 S CB -0.026 63.305 63.200 0.218 0.000 0.859 90 S HN 0.451 nan 8.310 nan 0.000 0.453 91 E N 0.324 120.574 120.200 0.082 0.000 2.072 91 E HA -0.105 4.245 4.350 0.000 0.000 0.191 91 E C 2.090 178.671 176.600 -0.032 0.000 0.985 91 E CA 1.116 57.517 56.400 0.002 0.000 0.801 91 E CB -0.279 29.431 29.700 0.018 0.000 0.750 91 E HN 0.402 nan 8.360 nan 0.000 0.452 92 L N 0.619 121.855 121.223 0.021 0.000 1.990 92 L HA -0.239 4.101 4.340 0.000 0.000 0.213 92 L C 2.065 178.879 176.870 -0.093 0.000 1.072 92 L CA 2.006 56.828 54.840 -0.030 0.000 0.755 92 L CB -0.299 41.760 42.059 0.000 0.000 0.889 92 L HN 0.119 nan 8.230 nan 0.000 0.432 93 H N -2.441 116.631 119.070 0.003 0.000 2.423 93 H HA -0.162 4.394 4.556 0.000 0.000 0.297 93 H C 2.312 177.584 175.328 -0.095 0.000 1.075 93 H CA 1.690 57.784 56.048 0.076 0.000 1.342 93 H CB -0.327 29.665 29.762 0.382 0.000 1.395 93 H HN 0.571 nan 8.280 nan 0.000 0.530 94 C N 0.323 119.418 119.300 -0.341 0.000 2.543 94 C HA -0.089 4.371 4.460 0.000 0.000 0.281 94 C C 2.218 176.932 174.990 -0.459 0.000 1.276 94 C CA 1.070 59.627 59.018 -0.769 0.000 1.700 94 C CB -0.451 26.497 27.740 -1.320 0.000 2.093 94 C HN 0.551 nan 8.230 nan 0.000 0.488 95 D N 0.313 120.512 120.400 -0.335 0.000 2.194 95 D HA -0.038 4.602 4.640 0.000 0.000 0.204 95 D C 2.200 178.278 176.300 -0.371 0.000 0.964 95 D CA 0.988 54.835 54.000 -0.255 0.000 0.846 95 D CB -0.223 40.530 40.800 -0.080 0.000 0.962 95 D HN 0.581 nan 8.370 nan 0.000 0.490 96 K N 0.263 120.439 120.400 -0.374 0.000 2.161 96 K HA 0.194 4.514 4.320 0.000 0.000 0.205 96 K C 2.286 178.610 176.600 -0.459 0.000 1.035 96 K CA 0.168 56.268 56.287 -0.312 0.000 0.970 96 K CB -0.309 32.103 32.500 -0.147 0.000 0.866 96 K HN 0.150 nan 8.250 nan 0.000 0.461 97 L N 1.040 122.029 121.223 -0.390 0.000 2.418 97 L HA 0.085 4.425 4.340 0.000 0.000 0.218 97 L C -0.160 176.656 176.870 -0.090 0.000 1.125 97 L CA 0.152 54.860 54.840 -0.220 0.000 0.835 97 L CB -0.780 41.122 42.059 -0.262 0.000 0.953 97 L HN 0.341 nan 8.230 nan 0.000 0.454 98 H N -0.817 118.271 119.070 0.030 0.000 2.604 98 H HA -0.117 4.439 4.556 0.000 0.000 0.321 98 H C -0.187 175.244 175.328 0.173 0.000 1.132 98 H CA 0.060 56.168 56.048 0.099 0.000 1.129 98 H CB -1.987 27.834 29.762 0.098 0.000 1.526 98 H HN 0.111 nan 8.280 nan 0.000 0.415 99 V N 1.725 121.707 119.914 0.114 0.000 2.385 99 V HA 0.005 4.125 4.120 0.000 0.000 0.269 99 V C 0.973 177.069 176.094 0.003 0.000 1.043 99 V CA -0.475 61.744 62.300 -0.134 0.000 0.906 99 V CB 1.677 33.263 31.823 -0.395 0.000 0.995 99 V HN 0.327 nan 8.190 nan 0.000 0.467 100 D N 8.585 129.017 120.400 0.053 0.000 2.502 100 D HA 0.032 4.672 4.640 0.000 0.000 0.249 100 D C -1.323 174.705 176.300 -0.453 0.000 1.188 100 D CA -1.508 52.444 54.000 -0.079 0.000 0.890 100 D CB 1.620 42.442 40.800 0.036 0.000 1.140 100 D HN 0.243 nan 8.370 nan 0.000 0.505 101 P HA -0.169 nan 4.420 nan 0.000 0.220 101 P C 1.093 178.078 177.300 -0.525 0.000 1.144 101 P CA 0.782 63.379 63.100 -0.837 0.000 0.800 101 P CB 0.295 31.668 31.700 -0.545 0.000 0.772 102 E N 0.853 120.873 120.200 -0.300 0.000 2.169 102 E HA -0.256 4.094 4.350 0.000 0.000 0.202 102 E C 1.573 178.063 176.600 -0.184 0.000 1.016 102 E CA 1.910 58.210 56.400 -0.166 0.000 0.817 102 E CB -1.237 28.417 29.700 -0.077 0.000 0.736 102 E HN 0.300 nan 8.360 nan 0.000 0.462 103 N N -1.187 117.338 118.700 -0.291 0.000 2.192 103 N HA -0.165 4.575 4.740 0.000 0.000 0.188 103 N C 1.292 176.704 175.510 -0.164 0.000 1.013 103 N CA 1.464 54.372 53.050 -0.237 0.000 0.863 103 N CB -0.256 38.057 38.487 -0.289 0.000 0.990 103 N HN 0.184 nan 8.380 nan 0.000 0.430 104 F N 0.816 120.718 119.950 -0.080 0.000 2.206 104 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 104 F C 2.143 177.897 175.800 -0.078 0.000 1.090 104 F CA 0.657 58.598 58.000 -0.099 0.000 1.323 104 F CB -0.520 38.390 39.000 -0.150 0.000 1.028 104 F HN -0.057 nan 8.300 nan 0.000 0.492 105 R N 0.310 120.860 120.500 0.083 0.000 2.075 105 R HA -0.078 4.262 4.340 0.000 0.000 0.232 105 R C 2.214 178.508 176.300 -0.010 0.000 1.126 105 R CA 1.170 57.289 56.100 0.032 0.000 0.963 105 R CB -0.739 29.564 30.300 0.004 0.000 0.858 105 R HN 0.298 nan 8.270 nan 0.000 0.435 106 L N 0.481 121.657 121.223 -0.079 0.000 2.046 106 L HA -0.198 4.142 4.340 0.000 0.000 0.208 106 L C 2.411 179.261 176.870 -0.033 0.000 1.077 106 L CA 0.819 55.553 54.840 -0.177 0.000 0.747 106 L CB -0.441 41.381 42.059 -0.395 0.000 0.896 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 L N 0.267 121.499 121.223 0.014 0.000 2.056 107 L HA -0.061 4.279 4.340 0.000 0.000 0.207 107 L C 2.391 179.275 176.870 0.023 0.000 1.078 107 L CA 2.022 56.889 54.840 0.046 0.000 0.749 107 L CB -1.043 41.063 42.059 0.079 0.000 0.901 107 L HN 0.134 nan 8.230 nan 0.000 0.433 108 G N -0.642 108.178 108.800 0.034 0.000 2.469 108 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 108 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 108 G C 1.461 176.396 174.900 0.058 0.000 1.150 108 G CA 0.978 46.101 45.100 0.038 0.000 0.763 108 G HN 0.452 nan 8.290 nan 0.000 0.561 109 N N 0.129 118.869 118.700 0.066 0.000 2.250 109 N HA -0.053 4.687 4.740 0.000 0.000 0.181 109 N C 2.399 177.962 175.510 0.089 0.000 1.017 109 N CA 0.891 53.994 53.050 0.090 0.000 0.866 109 N CB -0.428 38.114 38.487 0.092 0.000 0.985 109 N HN 0.179 nan 8.380 nan 0.000 0.429 110 V N 1.661 121.630 119.914 0.092 0.000 2.332 110 V HA -0.203 3.917 4.120 0.000 0.000 0.248 110 V C 2.373 178.472 176.094 0.007 0.000 1.055 110 V CA 1.205 63.543 62.300 0.064 0.000 1.038 110 V CB -0.540 31.333 31.823 0.083 0.000 0.651 110 V HN 0.210 nan 8.190 nan 0.000 0.450 111 L N -0.138 121.081 121.223 -0.007 0.000 2.093 111 L HA -0.081 4.259 4.340 0.000 0.000 0.208 111 L C 2.317 179.170 176.870 -0.029 0.000 1.085 111 L CA 1.707 56.521 54.840 -0.043 0.000 0.755 111 L CB -0.461 41.534 42.059 -0.107 0.000 0.904 111 L HN 0.121 nan 8.230 nan 0.000 0.435 112 V N -1.017 118.917 119.914 0.033 0.000 2.343 112 V HA -0.356 3.764 4.120 0.000 0.000 0.247 112 V C 2.611 178.661 176.094 -0.074 0.000 1.051 112 V CA 1.934 64.274 62.300 0.067 0.000 1.036 112 V CB -0.891 31.061 31.823 0.215 0.000 0.654 112 V HN 0.651 nan 8.190 nan 0.000 0.451 113 C N -0.772 118.513 119.300 -0.025 0.000 2.425 113 C HA -0.092 4.368 4.460 0.000 0.000 0.277 113 C C 2.743 177.674 174.990 -0.099 0.000 1.280 113 C CA 0.633 59.621 59.018 -0.049 0.000 1.744 113 C CB -0.903 26.825 27.740 -0.020 0.000 1.989 113 C HN 0.438 nan 8.230 nan 0.000 0.491 114 V N 1.208 121.063 119.914 -0.098 0.000 2.343 114 V HA -0.216 3.904 4.120 0.000 0.000 0.247 114 V C 2.352 178.383 176.094 -0.105 0.000 1.051 114 V CA 1.866 64.121 62.300 -0.074 0.000 1.036 114 V CB -0.590 31.187 31.823 -0.077 0.000 0.654 114 V HN 0.563 nan 8.190 nan 0.000 0.451 115 L N -0.076 121.002 121.223 -0.243 0.000 2.093 115 L HA -0.114 4.227 4.340 0.000 0.000 0.208 115 L C 2.709 179.244 176.870 -0.559 0.000 1.085 115 L CA 1.460 56.106 54.840 -0.323 0.000 0.755 115 L CB -0.831 40.911 42.059 -0.528 0.000 0.904 115 L HN 0.357 nan 8.230 nan 0.000 0.435 116 A N -0.930 121.386 122.820 -0.840 0.000 1.873 116 A HA -0.246 4.074 4.320 0.000 0.000 0.215 116 A C 2.269 179.793 177.584 -0.101 0.000 1.186 116 A CA 1.400 53.140 52.037 -0.494 0.000 0.616 116 A CB -0.935 17.943 19.000 -0.204 0.000 0.823 116 A HN 0.475 nan 8.150 nan 0.000 0.442 117 H N -1.119 117.856 119.070 -0.159 0.000 2.252 117 H HA -0.295 4.261 4.556 0.000 0.000 0.292 117 H C 2.169 177.415 175.328 -0.135 0.000 1.082 117 H CA 2.650 58.631 56.048 -0.111 0.000 1.229 117 H CB -0.404 29.297 29.762 -0.102 0.000 1.353 117 H HN 0.693 nan 8.280 nan 0.000 0.488 118 H N -0.474 118.370 119.070 -0.377 0.000 2.352 118 H HA -0.140 4.416 4.556 0.000 0.000 0.299 118 H C 1.735 176.645 175.328 -0.698 0.000 1.097 118 H CA 2.310 57.993 56.048 -0.608 0.000 1.311 118 H CB -0.355 28.985 29.762 -0.702 0.000 1.377 118 H HN 0.254 nan 8.280 nan 0.000 0.504 119 F N -0.245 119.581 119.950 -0.207 0.000 2.754 119 F HA 0.229 4.756 4.527 0.000 0.000 0.297 119 F C 2.051 177.798 175.800 -0.088 0.000 1.122 119 F CA 0.608 58.509 58.000 -0.164 0.000 1.400 119 F CB -0.165 38.834 39.000 -0.002 0.000 1.117 119 F HN 0.467 nan 8.300 nan 0.000 0.587 120 G N 1.782 110.604 108.800 0.036 0.000 2.611 120 G HA2 -0.464 3.496 3.960 0.000 0.000 0.301 120 G HA3 -0.464 3.496 3.960 0.000 0.000 0.301 120 G C 1.313 176.297 174.900 0.139 0.000 1.233 120 G CA 0.709 45.837 45.100 0.047 0.000 0.993 120 G HN 0.476 nan 8.290 nan 0.000 0.553 121 K N 0.860 121.318 120.400 0.096 0.000 2.442 121 K HA 0.011 4.331 4.320 0.000 0.000 0.198 121 K C 2.193 178.861 176.600 0.114 0.000 1.044 121 K CA 1.935 58.280 56.287 0.097 0.000 0.948 121 K CB -0.154 32.379 32.500 0.056 0.000 0.762 121 K HN 0.671 nan 8.250 nan 0.000 0.472 122 Q N 0.039 119.927 119.800 0.147 0.000 2.224 122 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 122 Q C 0.176 176.268 176.000 0.153 0.000 0.970 122 Q CA 0.604 56.484 55.803 0.128 0.000 0.865 122 Q CB -0.079 28.739 28.738 0.134 0.000 0.922 122 Q HN 0.292 nan 8.270 nan 0.000 0.445 123 F N 3.279 123.268 119.950 0.064 0.000 2.678 123 F HA 0.010 4.537 4.527 0.000 0.000 0.358 123 F C 0.562 176.393 175.800 0.052 0.000 1.256 123 F CA -0.295 57.739 58.000 0.056 0.000 1.278 123 F CB -0.351 38.707 39.000 0.097 0.000 1.681 123 F HN -0.126 nan 8.300 nan 0.000 0.661 124 T N 1.394 115.887 114.554 -0.101 0.000 2.860 124 T HA 0.173 4.523 4.350 0.000 0.000 0.299 124 T C -1.460 173.147 174.700 -0.154 0.000 1.045 124 T CA -1.534 60.520 62.100 -0.077 0.000 1.071 124 T CB 1.192 70.027 68.868 -0.055 0.000 0.985 124 T HN 0.129 nan 8.240 nan 0.000 0.537 125 P HA -0.105 nan 4.420 nan 0.000 0.217 125 P C -1.470 175.776 177.300 -0.091 0.000 1.162 125 P CA 1.584 64.648 63.100 -0.060 0.000 0.901 125 P CB -1.138 30.553 31.700 -0.015 0.000 0.793 126 P HA -0.088 nan 4.420 nan 0.000 0.217 126 P C 1.498 178.738 177.300 -0.099 0.000 1.150 126 P CA 1.026 64.085 63.100 -0.068 0.000 0.832 126 P CB -0.378 31.295 31.700 -0.045 0.000 0.787 127 V N -0.161 119.647 119.914 -0.175 0.000 2.358 127 V HA -0.268 3.852 4.120 0.000 0.000 0.246 127 V C 2.669 178.599 176.094 -0.273 0.000 1.047 127 V CA 1.784 63.970 62.300 -0.190 0.000 1.035 127 V CB -1.294 30.365 31.823 -0.273 0.000 0.658 127 V HN 0.164 nan 8.190 nan 0.000 0.452 128 Q N 0.470 119.911 119.800 -0.599 0.000 1.998 128 Q HA -0.314 4.026 4.340 0.000 0.000 0.209 128 Q C 2.309 178.303 176.000 -0.009 0.000 1.002 128 Q CA 2.740 58.322 55.803 -0.368 0.000 0.858 128 Q CB -0.458 28.157 28.738 -0.204 0.000 0.932 128 Q HN 0.577 nan 8.270 nan 0.000 0.416 129 A N 0.724 123.531 122.820 -0.023 0.000 1.903 129 A HA -0.276 4.044 4.320 0.000 0.000 0.219 129 A C 2.321 179.922 177.584 0.028 0.000 1.191 129 A CA 2.517 54.564 52.037 0.016 0.000 0.638 129 A CB -1.359 17.640 19.000 -0.002 0.000 0.823 129 A HN 0.666 nan 8.150 nan 0.000 0.451 130 A N -2.201 120.625 122.820 0.011 0.000 1.933 130 A HA -0.058 4.263 4.320 0.000 0.000 0.218 130 A C 2.091 179.656 177.584 -0.031 0.000 1.175 130 A CA 1.541 53.567 52.037 -0.020 0.000 0.628 130 A CB -0.721 18.253 19.000 -0.043 0.000 0.814 130 A HN 0.611 nan 8.150 nan 0.000 0.444 131 Y N -0.015 120.307 120.300 0.036 0.000 2.293 131 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 131 Y C 2.803 178.781 175.900 0.130 0.000 1.137 131 Y CA 1.592 59.770 58.100 0.130 0.000 1.202 131 Y CB 0.049 38.670 38.460 0.268 0.000 0.990 131 Y HN 0.305 nan 8.280 nan 0.000 0.537 132 Q N 0.496 120.428 119.800 0.221 0.000 2.084 132 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 132 Q C 2.040 178.091 176.000 0.084 0.000 0.978 132 Q CA 1.383 57.277 55.803 0.152 0.000 0.844 132 Q CB -0.271 28.537 28.738 0.116 0.000 0.898 132 Q HN 0.495 nan 8.270 nan 0.000 0.426 133 K N -0.054 120.370 120.400 0.041 0.000 2.032 133 K HA -0.120 4.200 4.320 0.000 0.000 0.209 133 K C 2.208 178.795 176.600 -0.021 0.000 1.048 133 K CA 1.450 57.734 56.287 -0.005 0.000 0.927 133 K CB -0.143 32.341 32.500 -0.027 0.000 0.712 133 K HN -0.004 nan 8.250 nan 0.000 0.441 134 V N 0.680 120.575 119.914 -0.032 0.000 2.307 134 V HA -0.196 3.924 4.120 0.000 0.000 0.245 134 V C 2.161 178.282 176.094 0.044 0.000 1.045 134 V CA 1.392 63.655 62.300 -0.061 0.000 1.024 134 V CB -0.233 31.484 31.823 -0.177 0.000 0.651 134 V HN 0.148 nan 8.190 nan 0.000 0.449 135 V N 0.050 120.055 119.914 0.152 0.000 2.407 135 V HA -0.231 3.889 4.120 0.000 0.000 0.248 135 V C 2.606 178.751 176.094 0.083 0.000 1.055 135 V CA 2.035 64.448 62.300 0.189 0.000 1.049 135 V CB -0.418 31.524 31.823 0.199 0.000 0.662 135 V HN 0.545 nan 8.190 nan 0.000 0.455 136 A N -0.269 122.580 122.820 0.048 0.000 1.902 136 A HA -0.054 4.266 4.320 0.000 0.000 0.217 136 A C 2.341 179.911 177.584 -0.023 0.000 1.181 136 A CA 1.864 53.909 52.037 0.013 0.000 0.623 136 A CB -1.163 17.840 19.000 0.004 0.000 0.818 136 A HN 0.572 nan 8.150 nan 0.000 0.443 137 G N -0.609 108.167 108.800 -0.040 0.000 2.394 137 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 137 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 137 G C 1.505 176.352 174.900 -0.087 0.000 1.165 137 G CA 1.144 46.201 45.100 -0.071 0.000 0.784 137 G HN 0.294 nan 8.290 nan 0.000 0.535 138 V N 1.871 121.723 119.914 -0.103 0.000 2.233 138 V HA -0.187 3.933 4.120 0.000 0.000 0.247 138 V C 3.366 179.271 176.094 -0.315 0.000 1.050 138 V CA 2.173 64.324 62.300 -0.248 0.000 1.010 138 V CB -1.180 30.529 31.823 -0.189 0.000 0.637 138 V HN 0.474 nan 8.190 nan 0.000 0.444 139 A N 0.631 123.354 122.820 -0.162 0.000 1.884 139 A HA -0.369 3.951 4.320 0.000 0.000 0.219 139 A C 2.027 179.571 177.584 -0.067 0.000 1.197 139 A CA 2.823 54.808 52.037 -0.086 0.000 0.637 139 A CB -1.141 17.885 19.000 0.043 0.000 0.827 139 A HN 0.745 nan 8.150 nan 0.000 0.450 140 N N -0.058 118.613 118.700 -0.049 0.000 2.120 140 N HA -0.027 4.713 4.740 0.000 0.000 0.188 140 N C 1.971 177.470 175.510 -0.019 0.000 1.024 140 N CA 1.007 54.044 53.050 -0.021 0.000 0.852 140 N CB -0.292 38.176 38.487 -0.031 0.000 1.003 140 N HN 0.530 nan 8.380 nan 0.000 0.424 141 A N 1.425 124.204 122.820 -0.068 0.000 1.908 141 A HA -0.106 4.214 4.320 0.000 0.000 0.218 141 A C 2.129 179.703 177.584 -0.017 0.000 1.181 141 A CA 1.124 53.153 52.037 -0.013 0.000 0.627 141 A CB -0.774 18.264 19.000 0.063 0.000 0.818 141 A HN 0.198 nan 8.150 nan 0.000 0.445 142 L N -1.053 120.007 121.223 -0.272 0.000 2.275 142 L HA -0.141 4.199 4.340 0.000 0.000 0.215 142 L C 2.835 179.705 176.870 0.001 0.000 1.119 142 L CA 0.808 55.405 54.840 -0.404 0.000 0.790 142 L CB -0.263 41.011 42.059 -1.308 0.000 0.919 142 L HN 0.456 nan 8.230 nan 0.000 0.443 143 A N -1.787 121.083 122.820 0.083 0.000 2.081 143 A HA -0.168 4.152 4.320 0.000 0.000 0.214 143 A C 2.148 179.917 177.584 0.308 0.000 1.158 143 A CA 0.518 52.632 52.037 0.128 0.000 0.724 143 A CB -0.703 18.320 19.000 0.038 0.000 0.826 143 A HN 0.461 nan 8.150 nan 0.000 0.463 144 H N 0.183 119.350 119.070 0.163 0.000 2.387 144 H HA -0.067 4.489 4.556 0.000 0.000 0.299 144 H C 0.551 175.992 175.328 0.190 0.000 1.099 144 H CA 1.348 57.480 56.048 0.140 0.000 1.315 144 H CB 0.248 30.064 29.762 0.091 0.000 1.380 144 H HN 0.175 nan 8.280 nan 0.000 0.513 145 K N 0.692 121.184 120.400 0.154 0.000 2.469 145 K HA 0.026 4.346 4.320 0.000 0.000 0.201 145 K C -0.660 176.063 176.600 0.204 0.000 1.028 145 K CA -0.170 56.155 56.287 0.064 0.000 1.170 145 K CB -0.534 32.004 32.500 0.062 0.000 0.874 145 K HN 0.241 nan 8.250 nan 0.000 0.507 146 Y N 1.661 122.030 120.300 0.116 0.000 2.346 146 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 146 Y C 1.095 177.073 175.900 0.129 0.000 1.178 146 Y CA -0.085 58.077 58.100 0.103 0.000 1.331 146 Y CB 0.506 39.007 38.460 0.069 0.000 1.253 146 Y HN 0.308 nan 8.280 nan 0.000 0.529 147 H N 0.000 119.118 119.070 0.080 0.000 2.539 147 H HA 0.000 4.556 4.556 0.000 0.000 0.296 147 H CA 0.000 56.081 56.048 0.054 0.000 1.023 147 H CB 0.000 29.766 29.762 0.007 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496