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 1ye2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVFPWTQR 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 2 H N 4.886 123.932 119.070 -0.039 0.000 3.629 2 H HA 0.324 4.882 4.556 0.003 0.000 0.245 2 H C -1.410 173.894 175.328 -0.041 0.000 1.599 2 H CA 0.473 56.500 56.048 -0.035 0.000 1.557 2 H CB 0.084 29.830 29.762 -0.026 0.000 1.823 2 H HN 0.517 nan 8.280 nan 0.000 0.614 3 L N 3.773 124.845 121.223 -0.251 0.000 2.307 3 L HA 0.176 4.518 4.340 0.003 0.000 0.284 3 L C 0.803 177.481 176.870 -0.319 0.000 1.023 3 L CA -0.649 54.030 54.840 -0.269 0.000 0.810 3 L CB 1.977 43.933 42.059 -0.172 0.000 1.231 3 L HN 0.393 nan 8.230 nan 0.000 0.423 4 T N 3.814 118.178 114.554 -0.316 0.000 2.856 4 T HA 0.075 4.426 4.350 0.003 0.000 0.306 4 T C -1.627 172.986 174.700 -0.144 0.000 1.062 4 T CA -0.835 61.128 62.100 -0.228 0.000 1.083 4 T CB 1.196 69.959 68.868 -0.176 0.000 0.984 4 T HN 0.420 nan 8.240 nan 0.000 0.542 5 P HA -0.057 nan 4.420 nan 0.000 0.215 5 P C 1.045 178.303 177.300 -0.070 0.000 1.153 5 P CA 1.017 64.071 63.100 -0.077 0.000 0.853 5 P CB 0.167 31.834 31.700 -0.055 0.000 0.788 6 E N -0.420 119.741 120.200 -0.065 0.000 2.204 6 E HA -0.143 4.209 4.350 0.003 0.000 0.194 6 E C 1.878 178.439 176.600 -0.066 0.000 0.989 6 E CA 0.891 57.259 56.400 -0.054 0.000 0.824 6 E CB -0.527 29.146 29.700 -0.044 0.000 0.756 6 E HN 0.422 nan 8.360 nan 0.000 0.477 7 E N 0.716 120.862 120.200 -0.090 0.000 2.046 7 E HA -0.087 4.265 4.350 0.003 0.000 0.190 7 E C 1.816 178.345 176.600 -0.118 0.000 0.982 7 E CA 0.707 57.043 56.400 -0.106 0.000 0.800 7 E CB 0.054 29.675 29.700 -0.132 0.000 0.756 7 E HN 0.119 nan 8.360 nan 0.000 0.449 8 K N 0.572 120.902 120.400 -0.118 0.000 2.032 8 K HA -0.149 4.173 4.320 0.003 0.000 0.209 8 K C 2.446 178.994 176.600 -0.087 0.000 1.048 8 K CA 1.351 57.567 56.287 -0.117 0.000 0.927 8 K CB -0.303 32.135 32.500 -0.104 0.000 0.712 8 K HN -0.018 nan 8.250 nan 0.000 0.441 9 S N 0.756 116.418 115.700 -0.062 0.000 2.370 9 S HA -0.168 4.303 4.470 0.003 0.000 0.226 9 S C 2.108 176.698 174.600 -0.016 0.000 1.033 9 S CA 1.366 59.545 58.200 -0.034 0.000 1.011 9 S CB -0.170 63.013 63.200 -0.029 0.000 0.852 9 S HN 0.359 nan 8.310 nan 0.000 0.457 10 A N 0.712 123.517 122.820 -0.025 0.000 1.930 10 A HA 0.060 4.382 4.320 0.003 0.000 0.217 10 A C 2.379 179.991 177.584 0.046 0.000 1.175 10 A CA 1.602 53.643 52.037 0.006 0.000 0.627 10 A CB -1.016 17.981 19.000 -0.006 0.000 0.815 10 A HN 0.460 nan 8.150 nan 0.000 0.443 11 V N -0.395 119.487 119.914 -0.054 0.000 2.261 11 V HA -0.244 3.877 4.120 0.003 0.000 0.246 11 V C 2.778 178.927 176.094 0.092 0.000 1.047 11 V CA 2.576 64.783 62.300 -0.155 0.000 1.015 11 V CB -1.195 30.367 31.823 -0.434 0.000 0.642 11 V HN 0.594 nan 8.190 nan 0.000 0.446 12 T N 0.191 114.770 114.554 0.042 0.000 2.720 12 T HA -0.196 4.156 4.350 0.003 0.000 0.268 12 T C 2.010 176.806 174.700 0.161 0.000 1.037 12 T CA 1.731 63.897 62.100 0.109 0.000 1.144 12 T CB -0.437 68.451 68.868 0.034 0.000 0.864 12 T HN 0.579 nan 8.240 nan 0.000 0.444 13 A N 1.515 124.399 122.820 0.107 0.000 1.902 13 A HA 0.013 4.335 4.320 0.003 0.000 0.217 13 A C 2.279 179.918 177.584 0.091 0.000 1.181 13 A CA 1.016 53.104 52.037 0.085 0.000 0.623 13 A CB -0.765 18.263 19.000 0.047 0.000 0.818 13 A HN 0.414 nan 8.150 nan 0.000 0.443 14 L N -1.147 120.148 121.223 0.119 0.000 2.056 14 L HA -0.136 4.206 4.340 0.003 0.000 0.207 14 L C 2.259 179.189 176.870 0.100 0.000 1.078 14 L CA 1.868 56.708 54.840 -0.000 0.000 0.749 14 L CB -1.016 41.070 42.059 0.046 0.000 0.901 14 L HN 0.772 nan 8.230 nan 0.000 0.433 15 W N 1.005 122.385 121.300 0.134 0.000 2.350 15 W HA -0.165 4.497 4.660 0.002 0.000 0.289 15 W C 1.849 178.445 176.519 0.128 0.000 1.215 15 W CA 1.265 58.715 57.345 0.176 0.000 1.236 15 W CB -0.243 29.353 29.460 0.227 0.000 1.130 15 W HN 0.350 nan 8.180 nan 0.000 0.541 16 G N 0.336 109.246 108.800 0.183 0.000 2.559 16 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 16 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 16 G C 1.431 176.346 174.900 0.025 0.000 1.126 16 G CA 0.441 45.596 45.100 0.091 0.000 0.778 16 G HN 0.241 nan 8.290 nan 0.000 0.543 17 K N -0.224 120.190 120.400 0.023 0.000 2.358 17 K HA 0.217 4.539 4.320 0.003 0.000 0.197 17 K C 0.031 176.699 176.600 0.113 0.000 1.025 17 K CA -0.246 56.098 56.287 0.096 0.000 1.104 17 K CB 1.268 33.884 32.500 0.194 0.000 0.855 17 K HN 0.097 nan 8.250 nan 0.000 0.531 18 V N 3.202 123.055 119.914 -0.101 0.000 2.508 18 V HA -0.003 4.118 4.120 0.003 0.000 0.281 18 V C 0.304 176.245 176.094 -0.255 0.000 1.041 18 V CA -0.579 61.576 62.300 -0.241 0.000 1.016 18 V CB 0.811 32.133 31.823 -0.834 0.000 0.984 18 V HN 0.256 nan 8.190 nan 0.000 0.478 19 N N 5.067 123.658 118.700 -0.181 0.000 2.415 19 N HA 0.071 4.812 4.740 0.003 0.000 0.250 19 N C 0.833 176.236 175.510 -0.179 0.000 1.127 19 N CA 0.097 53.064 53.050 -0.138 0.000 0.945 19 N CB 1.551 39.992 38.487 -0.077 0.000 1.196 19 N HN 0.421 nan 8.380 nan 0.000 0.499 20 V N 3.714 123.531 119.914 -0.162 0.000 2.332 20 V HA -0.263 3.858 4.120 0.003 0.000 0.248 20 V C 1.356 177.406 176.094 -0.074 0.000 1.055 20 V CA 1.799 64.029 62.300 -0.118 0.000 1.038 20 V CB -0.416 31.389 31.823 -0.030 0.000 0.651 20 V HN 0.586 nan 8.190 nan 0.000 0.450 21 D N -0.055 120.313 120.400 -0.053 0.000 2.103 21 D HA -0.203 4.439 4.640 0.003 0.000 0.190 21 D C 2.203 178.472 176.300 -0.052 0.000 0.997 21 D CA 1.803 55.779 54.000 -0.040 0.000 0.833 21 D CB -0.227 40.555 40.800 -0.029 0.000 0.961 21 D HN 0.555 nan 8.370 nan 0.000 0.447 22 E N 0.023 120.190 120.200 -0.055 0.000 2.031 22 E HA -0.128 4.224 4.350 0.003 0.000 0.193 22 E C 2.321 178.860 176.600 -0.102 0.000 0.994 22 E CA 0.813 57.191 56.400 -0.037 0.000 0.800 22 E CB -0.088 29.636 29.700 0.040 0.000 0.752 22 E HN 0.063 nan 8.360 nan 0.000 0.447 23 V N 0.970 120.755 119.914 -0.216 0.000 2.343 23 V HA -0.217 3.905 4.120 0.003 0.000 0.247 23 V C 2.340 178.327 176.094 -0.179 0.000 1.051 23 V CA 2.039 64.148 62.300 -0.319 0.000 1.036 23 V CB -1.017 30.562 31.823 -0.408 0.000 0.654 23 V HN 0.440 nan 8.190 nan 0.000 0.451 24 G N -0.033 108.698 108.800 -0.114 0.000 2.421 24 G HA2 -0.172 3.790 3.960 0.003 0.000 0.216 24 G HA3 -0.172 3.790 3.960 0.003 0.000 0.216 24 G C 1.627 176.490 174.900 -0.061 0.000 1.171 24 G CA 0.963 46.023 45.100 -0.068 0.000 0.775 24 G HN 0.589 nan 8.290 nan 0.000 0.543 25 G N 0.094 108.860 108.800 -0.057 0.000 2.408 25 G HA2 -0.122 3.839 3.960 0.003 0.000 0.217 25 G HA3 -0.122 3.839 3.960 0.003 0.000 0.217 25 G C 1.559 176.425 174.900 -0.056 0.000 1.150 25 G CA 1.098 46.171 45.100 -0.045 0.000 0.776 25 G HN 0.517 nan 8.290 nan 0.000 0.542 26 E N 0.153 120.310 120.200 -0.071 0.000 2.072 26 E HA 0.013 4.364 4.350 0.003 0.000 0.191 26 E C 2.826 179.372 176.600 -0.089 0.000 0.985 26 E CA 0.777 57.129 56.400 -0.080 0.000 0.801 26 E CB -0.121 29.533 29.700 -0.077 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 A N 0.787 123.549 122.820 -0.096 0.000 1.873 27 A HA -0.148 4.174 4.320 0.003 0.000 0.215 27 A C 2.088 179.641 177.584 -0.051 0.000 1.186 27 A CA 1.016 53.004 52.037 -0.081 0.000 0.616 27 A CB -0.573 18.370 19.000 -0.096 0.000 0.823 27 A HN 0.326 nan 8.150 nan 0.000 0.442 28 L N 0.014 121.208 121.223 -0.049 0.000 2.093 28 L HA 0.030 4.372 4.340 0.003 0.000 0.208 28 L C 2.385 179.217 176.870 -0.063 0.000 1.085 28 L CA 2.120 56.933 54.840 -0.045 0.000 0.755 28 L CB -0.851 41.184 42.059 -0.040 0.000 0.904 28 L HN 0.309 nan 8.230 nan 0.000 0.435 29 G N -1.029 107.735 108.800 -0.059 0.000 2.402 29 G HA2 -0.223 3.738 3.960 0.003 0.000 0.216 29 G HA3 -0.223 3.738 3.960 0.003 0.000 0.216 29 G C 1.764 176.626 174.900 -0.064 0.000 1.162 29 G CA 0.582 45.647 45.100 -0.058 0.000 0.777 29 G HN 0.341 nan 8.290 nan 0.000 0.539 30 R N -0.644 119.815 120.500 -0.069 0.000 2.092 30 R HA 0.032 4.373 4.340 0.003 0.000 0.231 30 R C 2.474 178.733 176.300 -0.068 0.000 1.119 30 R CA 0.945 56.996 56.100 -0.082 0.000 0.970 30 R CB -0.481 29.765 30.300 -0.090 0.000 0.864 30 R HN 0.367 nan 8.270 nan 0.000 0.440 31 L N 1.242 122.458 121.223 -0.010 0.000 2.013 31 L HA -0.188 4.153 4.340 0.003 0.000 0.212 31 L C 1.888 178.765 176.870 0.011 0.000 1.073 31 L CA 1.773 56.654 54.840 0.069 0.000 0.753 31 L CB -0.307 41.800 42.059 0.080 0.000 0.890 31 L HN 0.135 nan 8.230 nan 0.000 0.432 32 L N -1.911 119.299 121.223 -0.021 0.000 2.291 32 L HA -0.118 4.224 4.340 0.003 0.000 0.214 32 L C 2.181 179.010 176.870 -0.069 0.000 1.120 32 L CA 0.375 55.201 54.840 -0.024 0.000 0.799 32 L CB -0.420 41.632 42.059 -0.010 0.000 0.925 32 L HN 0.139 nan 8.230 nan 0.000 0.446 33 V N -1.451 118.402 119.914 -0.101 0.000 2.685 33 V HA -0.088 4.033 4.120 0.003 0.000 0.244 33 V C 2.180 178.147 176.094 -0.213 0.000 1.054 33 V CA 0.812 63.039 62.300 -0.122 0.000 1.076 33 V CB 0.617 32.376 31.823 -0.107 0.000 0.725 33 V HN 0.138 nan 8.190 nan 0.000 0.467 34 V N -1.146 118.571 119.914 -0.329 0.000 2.591 34 V HA 0.031 4.153 4.120 0.003 0.000 0.249 34 V C 0.685 176.217 176.094 -0.937 0.000 1.053 34 V CA 1.261 63.182 62.300 -0.630 0.000 1.068 34 V CB -0.411 30.917 31.823 -0.825 0.000 0.689 34 V HN 0.475 nan 8.190 nan 0.000 0.462 35 F N 0.551 120.253 119.950 -0.415 0.000 2.564 35 F HA 0.431 4.959 4.527 0.002 0.000 0.361 35 F C -1.860 173.428 175.800 -0.852 0.000 1.161 35 F CA -2.649 54.763 58.000 -0.980 0.000 1.198 35 F CB 0.773 39.152 39.000 -1.035 0.000 1.424 35 F HN 0.041 nan 8.300 nan 0.000 0.517 36 P HA -0.130 nan 4.420 nan 0.000 0.226 36 P C 1.349 178.677 177.300 0.048 0.000 1.153 36 P CA 1.020 64.074 63.100 -0.077 0.000 0.777 36 P CB -0.200 31.524 31.700 0.039 0.000 0.794 37 W N 0.475 121.849 121.300 0.123 0.000 2.525 37 W HA -0.043 4.618 4.660 0.002 0.000 0.259 37 W C 1.460 178.036 176.519 0.096 0.000 1.253 37 W CA 1.335 58.726 57.345 0.076 0.000 1.262 37 W CB -2.393 27.104 29.460 0.062 0.000 1.122 37 W HN -0.073 nan 8.180 nan 0.000 0.607 38 T N -1.537 113.015 114.554 -0.004 0.000 3.072 38 T HA -0.131 4.221 4.350 0.003 0.000 0.266 38 T C 1.454 176.345 174.700 0.319 0.000 1.127 38 T CA 1.254 63.492 62.100 0.231 0.000 1.107 38 T CB -0.519 68.445 68.868 0.160 0.000 0.910 38 T HN 0.452 nan 8.240 nan 0.000 0.513 39 Q N 1.122 121.033 119.800 0.185 0.000 2.439 39 Q HA -0.076 4.266 4.340 0.003 0.000 0.211 39 Q C 2.498 178.537 176.000 0.065 0.000 0.978 39 Q CA 0.970 56.892 55.803 0.197 0.000 0.897 39 Q CB -0.351 28.454 28.738 0.113 0.000 0.956 39 Q HN 0.758 nan 8.270 nan 0.000 0.483 40 R N 0.065 120.504 120.500 -0.101 0.000 2.152 40 R HA -0.133 4.209 4.340 0.003 0.000 0.232 40 R C 1.019 177.022 176.300 -0.496 0.000 1.117 40 R CA 1.417 57.316 56.100 -0.334 0.000 0.981 40 R CB -0.359 29.638 30.300 -0.505 0.000 0.870 40 R HN 0.216 nan 8.270 nan 0.000 0.451 41 F N -0.367 119.400 119.950 -0.305 0.000 2.789 41 F HA 0.241 4.769 4.527 0.003 0.000 0.300 41 F C 0.566 175.807 175.800 -0.930 0.000 1.132 41 F CA 0.109 57.722 58.000 -0.644 0.000 1.404 41 F CB 0.353 38.799 39.000 -0.923 0.000 1.114 41 F HN -0.110 nan 8.300 nan 0.000 0.584 42 F N -0.418 119.454 119.950 -0.130 0.000 2.791 42 F HA 0.222 4.751 4.527 0.003 0.000 0.308 42 F C 1.462 177.112 175.800 -0.250 0.000 1.138 42 F CA -0.450 57.293 58.000 -0.428 0.000 1.294 42 F CB -0.104 38.563 39.000 -0.556 0.000 0.975 42 F HN -0.166 nan 8.300 nan 0.000 0.512 43 E N 0.389 120.571 120.200 -0.030 0.000 2.097 43 E HA -0.216 4.136 4.350 0.003 0.000 0.196 43 E C 2.220 178.874 176.600 0.090 0.000 1.000 43 E CA 1.827 58.243 56.400 0.027 0.000 0.804 43 E CB -0.542 29.154 29.700 -0.006 0.000 0.740 43 E HN 0.428 nan 8.360 nan 0.000 0.454 44 S N 0.094 115.853 115.700 0.099 0.000 2.537 44 S HA -0.040 4.431 4.470 0.003 0.000 0.240 44 S C 1.742 176.569 174.600 0.377 0.000 0.981 44 S CA 0.393 58.707 58.200 0.191 0.000 0.948 44 S CB -0.765 62.542 63.200 0.179 0.000 0.759 44 S HN 0.234 nan 8.310 nan 0.000 0.531 45 F N 2.133 122.141 119.950 0.096 0.000 2.710 45 F HA 0.291 4.820 4.527 0.003 0.000 0.298 45 F C 1.949 177.778 175.800 0.049 0.000 1.137 45 F CA -0.026 58.020 58.000 0.076 0.000 1.444 45 F CB 0.003 39.055 39.000 0.087 0.000 1.111 45 F HN 0.597 nan 8.300 nan 0.000 0.580 46 G N 0.520 109.456 108.800 0.225 0.000 2.418 46 G HA2 -0.243 3.719 3.960 0.003 0.000 0.206 46 G HA3 -0.243 3.719 3.960 0.003 0.000 0.206 46 G C -1.314 173.649 174.900 0.105 0.000 1.202 46 G CA -0.559 44.617 45.100 0.127 0.000 1.061 46 G HN 0.089 nan 8.290 nan 0.000 0.563 47 D N 0.812 121.255 120.400 0.072 0.000 2.417 47 D HA 0.480 5.122 4.640 0.003 0.000 0.250 47 D C 1.102 177.439 176.300 0.062 0.000 1.166 47 D CA 0.235 54.269 54.000 0.056 0.000 0.881 47 D CB 0.373 41.195 40.800 0.036 0.000 1.164 47 D HN 0.513 nan 8.370 nan 0.000 0.467 48 L N 2.757 124.015 121.223 0.058 0.000 3.431 48 L HA 0.127 4.468 4.340 0.003 0.000 0.316 48 L C 1.438 178.328 176.870 0.034 0.000 1.305 48 L CA -0.203 54.669 54.840 0.052 0.000 0.995 48 L CB 0.406 42.508 42.059 0.073 0.000 1.411 48 L HN 0.231 nan 8.230 nan 0.000 0.610 49 S N -0.455 115.261 115.700 0.027 0.000 2.428 49 S HA -0.022 4.450 4.470 0.003 0.000 0.230 49 S C 1.045 175.651 174.600 0.011 0.000 1.014 49 S CA 1.165 59.377 58.200 0.020 0.000 0.957 49 S CB -0.166 63.045 63.200 0.018 0.000 0.784 49 S HN 0.645 nan 8.310 nan 0.000 0.499 50 T N -2.227 112.330 114.554 0.006 0.000 2.883 50 T HA 0.467 4.819 4.350 0.003 0.000 0.296 50 T C -2.793 171.901 174.700 -0.011 0.000 1.117 50 T CA -1.981 60.117 62.100 -0.004 0.000 1.006 50 T CB 1.724 70.589 68.868 -0.005 0.000 1.191 50 T HN -0.294 nan 8.240 nan 0.000 0.508 51 P HA -0.088 nan 4.420 nan 0.000 0.215 51 P C 1.117 178.400 177.300 -0.028 0.000 1.157 51 P CA 1.175 64.255 63.100 -0.033 0.000 0.874 51 P CB 0.005 31.681 31.700 -0.041 0.000 0.790 52 D N -0.760 119.627 120.400 -0.023 0.000 2.144 52 D HA -0.126 4.516 4.640 0.003 0.000 0.199 52 D C 1.958 178.250 176.300 -0.014 0.000 0.984 52 D CA 1.534 55.522 54.000 -0.020 0.000 0.834 52 D CB -0.444 40.345 40.800 -0.017 0.000 0.955 52 D HN 0.085 nan 8.370 nan 0.000 0.465 53 A N 0.992 123.807 122.820 -0.007 0.000 1.877 53 A HA -0.142 4.179 4.320 0.003 0.000 0.216 53 A C 2.605 180.192 177.584 0.004 0.000 1.186 53 A CA 1.261 53.299 52.037 0.002 0.000 0.620 53 A CB -0.825 18.181 19.000 0.009 0.000 0.822 53 A HN 0.120 nan 8.150 nan 0.000 0.443 54 V N 0.099 120.013 119.914 0.001 0.000 2.237 54 V HA -0.299 3.823 4.120 0.003 0.000 0.245 54 V C 2.700 178.788 176.094 -0.010 0.000 1.046 54 V CA 2.129 64.430 62.300 0.002 0.000 1.007 54 V CB -0.709 31.108 31.823 -0.010 0.000 0.638 54 V HN 0.512 nan 8.190 nan 0.000 0.445 55 M N 0.591 120.177 119.600 -0.024 0.000 2.202 55 M HA -0.087 4.395 4.480 0.003 0.000 0.262 55 M C 2.208 178.492 176.300 -0.027 0.000 1.063 55 M CA 2.026 57.306 55.300 -0.032 0.000 1.097 55 M CB -1.878 30.697 32.600 -0.042 0.000 1.382 55 M HN 0.454 nan 8.290 nan 0.000 0.413 56 G N -0.044 108.744 108.800 -0.021 0.000 2.623 56 G HA2 -0.120 3.842 3.960 0.003 0.000 0.214 56 G HA3 -0.120 3.842 3.960 0.003 0.000 0.214 56 G C 0.829 175.717 174.900 -0.019 0.000 1.138 56 G CA -0.190 44.898 45.100 -0.020 0.000 0.794 56 G HN 0.431 nan 8.290 nan 0.000 0.535 57 N N 1.572 120.265 118.700 -0.012 0.000 2.414 57 N HA 0.021 4.762 4.740 0.003 0.000 0.268 57 N C -1.109 174.374 175.510 -0.045 0.000 1.286 57 N CA -0.989 52.052 53.050 -0.015 0.000 0.896 57 N CB 1.851 40.349 38.487 0.019 0.000 1.093 57 N HN 0.061 nan 8.380 nan 0.000 0.480 58 P HA -0.078 nan 4.420 nan 0.000 0.222 58 P C 0.714 177.929 177.300 -0.142 0.000 1.153 58 P CA 1.097 64.149 63.100 -0.080 0.000 0.798 58 P CB 0.485 32.145 31.700 -0.067 0.000 0.796 59 K N -0.266 119.989 120.400 -0.241 0.000 2.103 59 K HA -0.022 4.299 4.320 0.003 0.000 0.204 59 K C 2.108 178.425 176.600 -0.472 0.000 1.052 59 K CA 0.778 56.751 56.287 -0.524 0.000 0.945 59 K CB -0.487 31.441 32.500 -0.952 0.000 0.722 59 K HN -0.057 nan 8.250 nan 0.000 0.443 60 V N 1.528 121.330 119.914 -0.186 0.000 2.295 60 V HA -0.276 3.845 4.120 0.003 0.000 0.246 60 V C 1.946 178.044 176.094 0.006 0.000 1.049 60 V CA 1.766 64.085 62.300 0.033 0.000 1.024 60 V CB -0.300 31.553 31.823 0.050 0.000 0.648 60 V HN 0.212 nan 8.190 nan 0.000 0.447 61 K N 0.601 120.980 120.400 -0.035 0.000 2.032 61 K HA -0.110 4.212 4.320 0.003 0.000 0.209 61 K C 2.219 178.808 176.600 -0.018 0.000 1.048 61 K CA 1.718 57.988 56.287 -0.028 0.000 0.927 61 K CB -0.822 31.656 32.500 -0.037 0.000 0.712 61 K HN 0.466 nan 8.250 nan 0.000 0.441 62 A N -0.059 122.741 122.820 -0.032 0.000 1.930 62 A HA -0.203 4.119 4.320 0.003 0.000 0.217 62 A C 2.042 179.653 177.584 0.046 0.000 1.175 62 A CA 1.902 53.933 52.037 -0.010 0.000 0.627 62 A CB -0.729 18.250 19.000 -0.036 0.000 0.815 62 A HN 0.454 nan 8.150 nan 0.000 0.443 63 H N -0.417 118.643 119.070 -0.017 0.000 2.428 63 H HA 0.055 4.613 4.556 0.003 0.000 0.296 63 H C 2.121 177.502 175.328 0.088 0.000 1.062 63 H CA 1.432 57.536 56.048 0.093 0.000 1.350 63 H CB -0.434 29.482 29.762 0.257 0.000 1.403 63 H HN 0.341 nan 8.280 nan 0.000 0.533 64 G N 0.453 109.260 108.800 0.011 0.000 2.418 64 G HA2 -0.338 3.623 3.960 0.003 0.000 0.217 64 G HA3 -0.338 3.623 3.960 0.003 0.000 0.217 64 G C 1.711 176.581 174.900 -0.050 0.000 1.158 64 G CA 0.867 45.943 45.100 -0.041 0.000 0.771 64 G HN 0.459 nan 8.290 nan 0.000 0.545 65 K N 0.471 120.854 120.400 -0.028 0.000 2.026 65 K HA -0.087 4.234 4.320 0.003 0.000 0.208 65 K C 2.411 179.015 176.600 0.006 0.000 1.048 65 K CA 1.626 57.910 56.287 -0.004 0.000 0.929 65 K CB -0.211 32.289 32.500 0.001 0.000 0.713 65 K HN 0.268 nan 8.250 nan 0.000 0.439 66 K N 0.206 120.588 120.400 -0.031 0.000 2.009 66 K HA -0.127 4.195 4.320 0.003 0.000 0.210 66 K C 1.929 178.514 176.600 -0.025 0.000 1.049 66 K CA 1.613 57.886 56.287 -0.024 0.000 0.929 66 K CB -0.096 32.380 32.500 -0.040 0.000 0.714 66 K HN 0.007 nan 8.250 nan 0.000 0.440 67 V N 1.571 121.406 119.914 -0.132 0.000 2.282 67 V HA -0.291 3.831 4.120 0.003 0.000 0.249 67 V C 2.293 178.452 176.094 0.108 0.000 1.057 67 V CA 1.587 63.867 62.300 -0.034 0.000 1.032 67 V CB -0.388 31.389 31.823 -0.077 0.000 0.645 67 V HN 0.406 nan 8.190 nan 0.000 0.447 68 L N 0.240 121.527 121.223 0.108 0.000 2.201 68 L HA -0.081 4.261 4.340 0.003 0.000 0.212 68 L C 2.544 179.611 176.870 0.328 0.000 1.105 68 L CA 1.985 56.969 54.840 0.240 0.000 0.775 68 L CB -1.640 40.528 42.059 0.181 0.000 0.913 68 L HN 0.507 nan 8.230 nan 0.000 0.440 69 G N -0.408 108.517 108.800 0.209 0.000 2.418 69 G HA2 -0.224 3.737 3.960 0.003 0.000 0.217 69 G HA3 -0.224 3.737 3.960 0.003 0.000 0.217 69 G C 1.772 176.788 174.900 0.193 0.000 1.158 69 G CA 0.819 46.037 45.100 0.196 0.000 0.771 69 G HN 0.468 nan 8.290 nan 0.000 0.545 70 A N 0.328 123.261 122.820 0.188 0.000 1.902 70 A HA 0.060 4.381 4.320 0.003 0.000 0.217 70 A C 2.174 179.919 177.584 0.269 0.000 1.181 70 A CA 1.495 53.653 52.037 0.202 0.000 0.623 70 A CB -0.581 18.560 19.000 0.236 0.000 0.818 70 A HN 0.362 nan 8.150 nan 0.000 0.443 71 F N 1.222 121.263 119.950 0.151 0.000 2.126 71 F HA -0.193 4.336 4.527 0.003 0.000 0.299 71 F C 2.659 178.446 175.800 -0.022 0.000 1.096 71 F CA 1.906 59.960 58.000 0.089 0.000 1.255 71 F CB -0.229 38.796 39.000 0.041 0.000 0.997 71 F HN 0.208 nan 8.300 nan 0.000 0.479 72 S N 0.120 115.959 115.700 0.231 0.000 2.374 72 S HA -0.246 4.225 4.470 0.003 0.000 0.227 72 S C 1.562 176.159 174.600 -0.005 0.000 1.037 72 S CA 1.628 59.905 58.200 0.129 0.000 1.024 72 S CB -0.519 62.908 63.200 0.380 0.000 0.861 72 S HN 0.445 nan 8.310 nan 0.000 0.456 73 D N 0.978 121.377 120.400 -0.002 0.000 2.123 73 D HA -0.050 4.592 4.640 0.003 0.000 0.196 73 D C 2.138 178.357 176.300 -0.135 0.000 0.992 73 D CA 1.241 55.199 54.000 -0.070 0.000 0.833 73 D CB -0.880 39.789 40.800 -0.218 0.000 0.954 73 D HN 0.456 nan 8.370 nan 0.000 0.455 74 G N 0.589 109.230 108.800 -0.264 0.000 2.440 74 G HA2 -0.214 3.747 3.960 0.003 0.000 0.218 74 G HA3 -0.214 3.747 3.960 0.003 0.000 0.218 74 G C 1.682 176.452 174.900 -0.216 0.000 1.154 74 G CA 0.286 45.217 45.100 -0.281 0.000 0.767 74 G HN 0.281 nan 8.290 nan 0.000 0.552 75 L N 0.457 121.499 121.223 -0.301 0.000 2.275 75 L HA 0.017 4.359 4.340 0.003 0.000 0.215 75 L C 3.097 179.871 176.870 -0.159 0.000 1.119 75 L CA 0.773 55.436 54.840 -0.295 0.000 0.790 75 L CB -0.203 41.603 42.059 -0.421 0.000 0.919 75 L HN 0.337 nan 8.230 nan 0.000 0.443 76 A N -1.580 121.195 122.820 -0.074 0.000 2.218 76 A HA -0.048 4.274 4.320 0.003 0.000 0.209 76 A C 0.638 178.054 177.584 -0.281 0.000 1.168 76 A CA 0.478 52.446 52.037 -0.115 0.000 0.804 76 A CB -0.460 18.506 19.000 -0.056 0.000 0.834 76 A HN 0.471 nan 8.150 nan 0.000 0.482 77 H N -1.392 117.572 119.070 -0.176 0.000 2.651 77 H HA 0.293 4.850 4.556 0.003 0.000 0.241 77 H C 0.687 175.919 175.328 -0.159 0.000 1.225 77 H CA -0.560 55.386 56.048 -0.169 0.000 0.942 77 H CB 0.380 30.013 29.762 -0.215 0.000 1.996 77 H HN 0.162 nan 8.280 nan 0.000 0.600 78 L N 0.466 121.640 121.223 -0.081 0.000 2.353 78 L HA -0.101 4.241 4.340 0.003 0.000 0.220 78 L C 0.883 177.709 176.870 -0.072 0.000 1.133 78 L CA 1.505 56.288 54.840 -0.095 0.000 0.798 78 L CB -0.225 41.757 42.059 -0.127 0.000 0.922 78 L HN 0.358 nan 8.230 nan 0.000 0.445 79 D N -1.519 118.843 120.400 -0.064 0.000 2.339 79 D HA 0.019 4.660 4.640 0.003 0.000 0.217 79 D C 0.507 176.783 176.300 -0.040 0.000 1.050 79 D CA 0.349 54.319 54.000 -0.051 0.000 0.856 79 D CB 0.061 40.829 40.800 -0.053 0.000 0.922 79 D HN 0.131 nan 8.370 nan 0.000 0.518 80 N N 0.193 118.873 118.700 -0.033 0.000 2.666 80 N HA 0.115 4.856 4.740 0.003 0.000 0.253 80 N C 0.636 176.117 175.510 -0.048 0.000 1.621 80 N CA -0.032 52.997 53.050 -0.035 0.000 0.785 80 N CB 0.009 38.483 38.487 -0.021 0.000 1.332 80 N HN -0.097 nan 8.380 nan 0.000 0.514 81 L N 0.116 121.319 121.223 -0.034 0.000 2.083 81 L HA -0.089 4.253 4.340 0.003 0.000 0.209 81 L C 1.963 178.867 176.870 0.057 0.000 1.083 81 L CA 1.051 55.905 54.840 0.025 0.000 0.752 81 L CB -0.080 42.031 42.059 0.087 0.000 0.899 81 L HN 0.224 nan 8.230 nan 0.000 0.433 82 K N 0.311 120.699 120.400 -0.020 0.000 2.009 82 K HA -0.130 4.192 4.320 0.003 0.000 0.210 82 K C 2.081 178.673 176.600 -0.013 0.000 1.049 82 K CA 1.582 57.837 56.287 -0.052 0.000 0.929 82 K CB -0.717 31.646 32.500 -0.227 0.000 0.714 82 K HN 0.335 nan 8.250 nan 0.000 0.440 83 G N -0.664 108.107 108.800 -0.048 0.000 2.422 83 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 83 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 83 G C 1.405 176.236 174.900 -0.114 0.000 1.140 83 G CA 1.224 46.295 45.100 -0.048 0.000 0.775 83 G HN 0.263 nan 8.290 nan 0.000 0.545 84 T N 0.401 114.826 114.554 -0.216 0.000 2.833 84 T HA -0.040 4.311 4.350 0.003 0.000 0.269 84 T C 1.407 175.769 174.700 -0.563 0.000 1.054 84 T CA 0.805 62.607 62.100 -0.498 0.000 1.135 84 T CB -0.248 68.191 68.868 -0.715 0.000 0.869 84 T HN 0.333 nan 8.240 nan 0.000 0.466 85 F N -0.151 119.731 119.950 -0.114 0.000 2.683 85 F HA 0.514 5.043 4.527 0.003 0.000 0.306 85 F C 1.939 177.721 175.800 -0.029 0.000 1.102 85 F CA -0.617 57.328 58.000 -0.092 0.000 1.244 85 F CB 0.070 38.992 39.000 -0.129 0.000 1.029 85 F HN 0.046 nan 8.300 nan 0.000 0.545 86 A N 0.278 123.168 122.820 0.116 0.000 1.883 86 A HA -0.198 4.123 4.320 0.003 0.000 0.217 86 A C 2.236 179.884 177.584 0.107 0.000 1.186 86 A CA 2.655 54.764 52.037 0.120 0.000 0.624 86 A CB -1.072 17.977 19.000 0.081 0.000 0.822 86 A HN 0.309 nan 8.150 nan 0.000 0.444 87 T N 0.006 114.605 114.554 0.076 0.000 2.737 87 T HA -0.087 4.265 4.350 0.003 0.000 0.265 87 T C 1.749 176.514 174.700 0.110 0.000 1.038 87 T CA 1.329 63.471 62.100 0.070 0.000 1.144 87 T CB -0.314 68.580 68.868 0.042 0.000 0.866 87 T HN 0.171 nan 8.240 nan 0.000 0.434 88 L N 1.402 122.718 121.223 0.156 0.000 2.131 88 L HA -0.004 4.337 4.340 0.003 0.000 0.210 88 L C 2.707 179.749 176.870 0.287 0.000 1.092 88 L CA 1.348 56.334 54.840 0.243 0.000 0.759 88 L CB -1.354 40.867 42.059 0.269 0.000 0.903 88 L HN 0.272 nan 8.230 nan 0.000 0.435 89 S N -0.947 114.872 115.700 0.197 0.000 2.355 89 S HA -0.179 4.292 4.470 0.003 0.000 0.222 89 S C 1.879 176.564 174.600 0.142 0.000 1.031 89 S CA 1.241 59.572 58.200 0.218 0.000 0.993 89 S CB -0.105 63.231 63.200 0.228 0.000 0.859 89 S HN 0.510 nan 8.310 nan 0.000 0.453 90 E N 0.242 120.495 120.200 0.089 0.000 2.070 90 E HA -0.193 4.159 4.350 0.003 0.000 0.197 90 E C 2.096 178.683 176.600 -0.022 0.000 1.004 90 E CA 1.496 57.905 56.400 0.016 0.000 0.805 90 E CB -0.323 29.396 29.700 0.032 0.000 0.744 90 E HN 0.429 nan 8.360 nan 0.000 0.451 91 L N 0.400 121.640 121.223 0.029 0.000 2.017 91 L HA -0.195 4.147 4.340 0.003 0.000 0.208 91 L C 2.045 178.857 176.870 -0.097 0.000 1.073 91 L CA 1.932 56.754 54.840 -0.031 0.000 0.745 91 L CB -0.310 41.744 42.059 -0.008 0.000 0.894 91 L HN 0.115 nan 8.230 nan 0.000 0.432 92 H N -2.387 116.687 119.070 0.006 0.000 2.456 92 H HA -0.176 4.382 4.556 0.003 0.000 0.296 92 H C 2.286 177.560 175.328 -0.089 0.000 1.079 92 H CA 1.682 57.772 56.048 0.068 0.000 1.322 92 H CB -0.388 29.593 29.762 0.365 0.000 1.388 92 H HN 0.540 nan 8.280 nan 0.000 0.538 93 C N 0.170 119.288 119.300 -0.303 0.000 2.631 93 C HA -0.062 4.400 4.460 0.003 0.000 0.283 93 C C 2.201 176.978 174.990 -0.356 0.000 1.295 93 C CA 0.846 59.465 59.018 -0.666 0.000 1.697 93 C CB -0.376 26.639 27.740 -1.209 0.000 2.128 93 C HN 0.540 nan 8.230 nan 0.000 0.503 94 D N 0.381 120.626 120.400 -0.258 0.000 2.162 94 D HA -0.038 4.603 4.640 0.003 0.000 0.203 94 D C 2.104 178.213 176.300 -0.319 0.000 0.967 94 D CA 1.222 55.121 54.000 -0.168 0.000 0.840 94 D CB -0.275 40.509 40.800 -0.026 0.000 0.972 94 D HN 0.451 nan 8.370 nan 0.000 0.482 95 K N -0.281 119.919 120.400 -0.333 0.000 2.168 95 K HA 0.246 4.568 4.320 0.003 0.000 0.201 95 K C 1.974 178.275 176.600 -0.498 0.000 1.049 95 K CA 0.259 56.346 56.287 -0.333 0.000 0.974 95 K CB 0.234 32.629 32.500 -0.174 0.000 0.792 95 K HN 0.028 nan 8.250 nan 0.000 0.463 96 L N -0.078 120.878 121.223 -0.445 0.000 2.513 96 L HA 0.131 4.473 4.340 0.003 0.000 0.222 96 L C -0.400 176.386 176.870 -0.140 0.000 1.096 96 L CA -0.089 54.583 54.840 -0.281 0.000 0.857 96 L CB -0.213 41.692 42.059 -0.256 0.000 1.026 96 L HN 0.377 nan 8.230 nan 0.000 0.469 97 H N -0.543 118.548 119.070 0.035 0.000 2.692 97 H HA -0.104 4.454 4.556 0.003 0.000 0.316 97 H C -0.376 175.065 175.328 0.188 0.000 1.176 97 H CA 0.165 56.269 56.048 0.094 0.000 1.142 97 H CB -2.119 27.694 29.762 0.084 0.000 1.475 97 H HN 0.052 nan 8.280 nan 0.000 0.423 98 V N 1.258 121.268 119.914 0.159 0.000 2.383 98 V HA 0.049 4.170 4.120 0.003 0.000 0.275 98 V C 1.021 177.098 176.094 -0.028 0.000 1.036 98 V CA -0.677 61.567 62.300 -0.094 0.000 0.889 98 V CB 1.829 33.465 31.823 -0.311 0.000 0.985 98 V HN 0.290 nan 8.190 nan 0.000 0.459 99 D N 7.641 128.029 120.400 -0.021 0.000 2.472 99 D HA 0.056 4.697 4.640 0.003 0.000 0.248 99 D C -1.492 174.505 176.300 -0.506 0.000 1.174 99 D CA -1.538 52.378 54.000 -0.139 0.000 0.883 99 D CB 1.733 42.530 40.800 -0.006 0.000 1.149 99 D HN 0.251 nan 8.370 nan 0.000 0.488 100 P HA -0.116 nan 4.420 nan 0.000 0.225 100 P C 0.943 177.891 177.300 -0.586 0.000 1.148 100 P CA 0.620 63.122 63.100 -0.997 0.000 0.779 100 P CB 0.308 31.597 31.700 -0.685 0.000 0.780 101 E N 0.536 120.529 120.200 -0.346 0.000 2.209 101 E HA -0.198 4.153 4.350 0.003 0.000 0.196 101 E C 1.486 177.972 176.600 -0.190 0.000 0.993 101 E CA 1.441 57.727 56.400 -0.189 0.000 0.819 101 E CB -1.084 28.555 29.700 -0.102 0.000 0.745 101 E HN 0.277 nan 8.360 nan 0.000 0.477 102 N N -1.036 117.492 118.700 -0.286 0.000 2.289 102 N HA -0.125 4.617 4.740 0.003 0.000 0.184 102 N C 1.034 176.474 175.510 -0.118 0.000 1.016 102 N CA 1.008 53.935 53.050 -0.205 0.000 0.872 102 N CB -0.156 38.188 38.487 -0.239 0.000 0.973 102 N HN 0.142 nan 8.380 nan 0.000 0.433 103 F N 1.099 120.990 119.950 -0.099 0.000 2.186 103 F HA -0.009 4.520 4.527 0.003 0.000 0.299 103 F C 2.156 177.910 175.800 -0.075 0.000 1.090 103 F CA 0.816 58.752 58.000 -0.106 0.000 1.307 103 F CB -0.545 38.365 39.000 -0.151 0.000 1.019 103 F HN -0.032 nan 8.300 nan 0.000 0.489 104 R N 0.006 120.558 120.500 0.087 0.000 2.090 104 R HA -0.064 4.278 4.340 0.003 0.000 0.228 104 R C 2.243 178.536 176.300 -0.012 0.000 1.110 104 R CA 0.987 57.108 56.100 0.033 0.000 0.973 104 R CB -0.593 29.708 30.300 0.001 0.000 0.869 104 R HN 0.291 nan 8.270 nan 0.000 0.440 105 L N 0.367 121.540 121.223 -0.084 0.000 2.017 105 L HA -0.197 4.145 4.340 0.003 0.000 0.208 105 L C 2.376 179.228 176.870 -0.029 0.000 1.073 105 L CA 0.784 55.517 54.840 -0.179 0.000 0.745 105 L CB -0.499 41.325 42.059 -0.392 0.000 0.894 105 L HN 0.188 nan 8.230 nan 0.000 0.432 106 L N 0.523 121.759 121.223 0.022 0.000 2.042 106 L HA -0.116 4.225 4.340 0.003 0.000 0.210 106 L C 2.378 179.272 176.870 0.039 0.000 1.076 106 L CA 2.186 57.059 54.840 0.055 0.000 0.749 106 L CB -1.265 40.845 42.059 0.085 0.000 0.893 106 L HN 0.171 nan 8.230 nan 0.000 0.432 107 G N -0.687 108.146 108.800 0.054 0.000 2.476 107 G HA2 -0.352 3.610 3.960 0.003 0.000 0.218 107 G HA3 -0.352 3.610 3.960 0.003 0.000 0.218 107 G C 1.472 176.415 174.900 0.072 0.000 1.164 107 G CA 0.983 46.123 45.100 0.067 0.000 0.768 107 G HN 0.474 nan 8.290 nan 0.000 0.560 108 N N 0.137 118.882 118.700 0.076 0.000 2.270 108 N HA -0.057 4.684 4.740 0.003 0.000 0.181 108 N C 2.333 177.898 175.510 0.092 0.000 1.016 108 N CA 0.858 53.966 53.050 0.097 0.000 0.870 108 N CB -0.360 38.188 38.487 0.102 0.000 0.979 108 N HN 0.203 nan 8.380 nan 0.000 0.431 109 V N 1.420 121.389 119.914 0.092 0.000 2.343 109 V HA -0.170 3.952 4.120 0.003 0.000 0.247 109 V C 2.354 178.445 176.094 -0.004 0.000 1.051 109 V CA 0.954 63.296 62.300 0.069 0.000 1.036 109 V CB -0.514 31.362 31.823 0.088 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.132 121.338 121.223 -0.028 0.000 2.042 110 L HA -0.144 4.198 4.340 0.003 0.000 0.210 110 L C 2.372 179.183 176.870 -0.098 0.000 1.076 110 L CA 1.916 56.700 54.840 -0.093 0.000 0.749 110 L CB -0.672 41.294 42.059 -0.155 0.000 0.893 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 V N -1.298 118.604 119.914 -0.020 0.000 2.343 111 V HA -0.352 3.770 4.120 0.003 0.000 0.247 111 V C 2.656 178.677 176.094 -0.121 0.000 1.051 111 V CA 1.863 64.159 62.300 -0.006 0.000 1.036 111 V CB -0.730 31.200 31.823 0.179 0.000 0.654 111 V HN 0.639 nan 8.190 nan 0.000 0.451 112 C N -0.793 118.484 119.300 -0.038 0.000 2.425 112 C HA -0.093 4.369 4.460 0.003 0.000 0.277 112 C C 2.734 177.679 174.990 -0.074 0.000 1.280 112 C CA 0.863 59.863 59.018 -0.030 0.000 1.744 112 C CB -0.746 27.001 27.740 0.011 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.827 120.676 119.914 -0.109 0.000 2.358 113 V HA -0.187 3.935 4.120 0.003 0.000 0.246 113 V C 2.315 178.313 176.094 -0.159 0.000 1.047 113 V CA 1.694 63.928 62.300 -0.110 0.000 1.035 113 V CB -0.602 31.123 31.823 -0.163 0.000 0.658 113 V HN 0.543 nan 8.190 nan 0.000 0.452 114 L N 0.165 121.203 121.223 -0.309 0.000 2.079 114 L HA -0.191 4.151 4.340 0.003 0.000 0.210 114 L C 2.716 179.292 176.870 -0.491 0.000 1.081 114 L CA 1.607 56.215 54.840 -0.388 0.000 0.752 114 L CB -0.789 40.877 42.059 -0.656 0.000 0.896 114 L HN 0.374 nan 8.230 nan 0.000 0.433 115 A N -0.614 121.791 122.820 -0.691 0.000 1.873 115 A HA -0.289 4.033 4.320 0.003 0.000 0.215 115 A C 2.104 179.663 177.584 -0.041 0.000 1.186 115 A CA 1.862 53.690 52.037 -0.349 0.000 0.616 115 A CB -0.842 18.095 19.000 -0.104 0.000 0.823 115 A HN 0.511 nan 8.150 nan 0.000 0.442 116 H N -1.317 117.701 119.070 -0.087 0.000 2.352 116 H HA -0.159 4.399 4.556 0.003 0.000 0.299 116 H C 2.051 177.341 175.328 -0.064 0.000 1.097 116 H CA 2.248 58.272 56.048 -0.041 0.000 1.311 116 H CB -0.205 29.548 29.762 -0.015 0.000 1.377 116 H HN 0.673 nan 8.280 nan 0.000 0.504 117 H N -1.586 117.415 119.070 -0.116 0.000 2.363 117 H HA -0.083 4.474 4.556 0.003 0.000 0.301 117 H C 1.321 176.374 175.328 -0.459 0.000 1.074 117 H CA 1.434 57.282 56.048 -0.334 0.000 1.354 117 H CB 0.044 29.488 29.762 -0.529 0.000 1.397 117 H HN 0.405 nan 8.280 nan 0.000 0.516 118 F N 0.303 120.268 119.950 0.025 0.000 2.776 118 F HA 0.130 4.659 4.527 0.003 0.000 0.300 118 F C 1.929 177.751 175.800 0.036 0.000 1.116 118 F CA 0.267 58.284 58.000 0.029 0.000 1.375 118 F CB 0.273 39.309 39.000 0.061 0.000 1.109 118 F HN 0.235 nan 8.300 nan 0.000 0.585 119 G N 2.087 110.964 108.800 0.129 0.000 2.652 119 G HA2 -0.476 3.486 3.960 0.003 0.000 0.318 119 G HA3 -0.476 3.486 3.960 0.003 0.000 0.318 119 G C 1.363 176.359 174.900 0.160 0.000 1.295 119 G CA 0.868 46.019 45.100 0.085 0.000 0.999 119 G HN 0.465 nan 8.290 nan 0.000 0.548 120 K N 0.908 121.374 120.400 0.109 0.000 2.360 120 K HA -0.026 4.296 4.320 0.003 0.000 0.201 120 K C 2.001 178.674 176.600 0.123 0.000 1.046 120 K CA 2.049 58.397 56.287 0.102 0.000 0.940 120 K CB -0.069 32.469 32.500 0.063 0.000 0.748 120 K HN 0.621 nan 8.250 nan 0.000 0.465 121 E N 0.175 120.476 120.200 0.169 0.000 2.358 121 E HA -0.071 4.281 4.350 0.003 0.000 0.195 121 E C -0.338 176.367 176.600 0.174 0.000 1.010 121 E CA 0.075 56.566 56.400 0.152 0.000 0.856 121 E CB 0.088 29.899 29.700 0.186 0.000 0.795 121 E HN 0.313 nan 8.360 nan 0.000 0.504 122 F N 2.514 122.507 119.950 0.071 0.000 2.640 122 F HA 0.075 4.603 4.527 0.002 0.000 0.354 122 F C 0.339 176.169 175.800 0.050 0.000 1.213 122 F CA -0.375 57.656 58.000 0.050 0.000 1.314 122 F CB -0.463 38.589 39.000 0.085 0.000 1.679 122 F HN -0.214 nan 8.300 nan 0.000 0.622 123 T N 1.128 115.625 114.554 -0.096 0.000 2.795 123 T HA 0.126 4.478 4.350 0.003 0.000 0.314 123 T C -1.543 173.034 174.700 -0.206 0.000 1.069 123 T CA -1.261 60.779 62.100 -0.099 0.000 1.071 123 T CB 0.927 69.758 68.868 -0.062 0.000 0.988 123 T HN 0.158 nan 8.240 nan 0.000 0.543 124 P HA -0.024 nan 4.420 nan 0.000 0.216 124 P C -1.440 175.789 177.300 -0.118 0.000 1.153 124 P CA 1.238 64.276 63.100 -0.103 0.000 0.858 124 P CB -1.238 30.438 31.700 -0.039 0.000 0.789 125 P HA -0.111 nan 4.420 nan 0.000 0.215 125 P C 1.682 178.920 177.300 -0.103 0.000 1.153 125 P CA 1.064 64.118 63.100 -0.077 0.000 0.853 125 P CB -0.513 31.154 31.700 -0.054 0.000 0.788 126 V N 0.074 119.892 119.914 -0.159 0.000 2.343 126 V HA -0.272 3.849 4.120 0.003 0.000 0.247 126 V C 2.775 178.741 176.094 -0.214 0.000 1.051 126 V CA 1.995 64.205 62.300 -0.150 0.000 1.036 126 V CB -1.270 30.439 31.823 -0.190 0.000 0.654 126 V HN 0.202 nan 8.190 nan 0.000 0.451 127 Q N 0.175 119.658 119.800 -0.529 0.000 2.061 127 Q HA -0.240 4.101 4.340 0.003 0.000 0.204 127 Q C 2.271 178.259 176.000 -0.019 0.000 0.984 127 Q CA 2.196 57.746 55.803 -0.421 0.000 0.846 127 Q CB -0.339 28.184 28.738 -0.357 0.000 0.902 127 Q HN 0.600 nan 8.270 nan 0.000 0.421 128 A N 0.934 123.729 122.820 -0.042 0.000 1.917 128 A HA -0.201 4.121 4.320 0.003 0.000 0.219 128 A C 2.316 179.911 177.584 0.019 0.000 1.182 128 A CA 2.050 54.091 52.037 0.006 0.000 0.633 128 A CB -1.129 17.863 19.000 -0.014 0.000 0.819 128 A HN 0.612 nan 8.150 nan 0.000 0.448 129 A N -1.934 120.884 122.820 -0.004 0.000 1.930 129 A HA -0.051 4.271 4.320 0.003 0.000 0.217 129 A C 2.087 179.643 177.584 -0.047 0.000 1.175 129 A CA 1.489 53.496 52.037 -0.051 0.000 0.627 129 A CB -0.734 18.206 19.000 -0.101 0.000 0.815 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 Y N 0.132 120.465 120.300 0.055 0.000 2.293 130 Y HA -0.183 4.368 4.550 0.003 0.000 0.291 130 Y C 2.809 178.788 175.900 0.132 0.000 1.137 130 Y CA 1.648 59.833 58.100 0.142 0.000 1.202 130 Y CB 0.007 38.635 38.460 0.280 0.000 0.990 130 Y HN 0.308 nan 8.280 nan 0.000 0.537 131 Q N 0.478 120.416 119.800 0.231 0.000 2.124 131 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 131 Q C 1.994 178.056 176.000 0.103 0.000 0.977 131 Q CA 1.422 57.323 55.803 0.165 0.000 0.850 131 Q CB -0.276 28.536 28.738 0.122 0.000 0.901 131 Q HN 0.507 nan 8.270 nan 0.000 0.429 132 K N -0.079 120.355 120.400 0.057 0.000 2.057 132 K HA -0.075 4.247 4.320 0.003 0.000 0.206 132 K C 2.223 178.824 176.600 0.003 0.000 1.050 132 K CA 1.093 57.392 56.287 0.019 0.000 0.935 132 K CB -0.024 32.468 32.500 -0.014 0.000 0.715 132 K HN -0.025 nan 8.250 nan 0.000 0.439 133 V N 1.404 121.310 119.914 -0.014 0.000 2.270 133 V HA -0.236 3.885 4.120 0.003 0.000 0.245 133 V C 2.393 178.512 176.094 0.040 0.000 1.043 133 V CA 1.943 64.215 62.300 -0.047 0.000 1.014 133 V CB -0.560 31.183 31.823 -0.132 0.000 0.645 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.373 119.644 119.914 0.173 0.000 2.392 134 V HA -0.191 3.931 4.120 0.003 0.000 0.249 134 V C 2.441 178.589 176.094 0.091 0.000 1.059 134 V CA 2.077 64.501 62.300 0.206 0.000 1.051 134 V CB -1.427 30.533 31.823 0.229 0.000 0.658 134 V HN 0.395 nan 8.190 nan 0.000 0.455 135 A N 1.251 124.109 122.820 0.064 0.000 1.930 135 A HA 0.111 4.432 4.320 0.003 0.000 0.217 135 A C 2.408 179.992 177.584 0.001 0.000 1.175 135 A CA 1.794 53.852 52.037 0.035 0.000 0.627 135 A CB -1.469 17.553 19.000 0.036 0.000 0.815 135 A HN 0.716 nan 8.150 nan 0.000 0.443 136 G N -0.495 108.296 108.800 -0.016 0.000 2.418 136 G HA2 -0.120 3.842 3.960 0.003 0.000 0.217 136 G HA3 -0.120 3.842 3.960 0.003 0.000 0.217 136 G C 1.499 176.347 174.900 -0.087 0.000 1.158 136 G CA 1.274 46.348 45.100 -0.043 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.545 137 V N 1.428 121.263 119.914 -0.133 0.000 2.358 137 V HA -0.085 4.036 4.120 0.003 0.000 0.246 137 V C 3.296 179.180 176.094 -0.351 0.000 1.047 137 V CA 1.934 64.052 62.300 -0.304 0.000 1.035 137 V CB -0.718 30.908 31.823 -0.328 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.320 123.037 122.820 -0.172 0.000 1.877 138 A HA -0.217 4.105 4.320 0.003 0.000 0.216 138 A C 2.080 179.622 177.584 -0.069 0.000 1.186 138 A CA 1.977 53.947 52.037 -0.111 0.000 0.620 138 A CB -0.665 18.365 19.000 0.051 0.000 0.822 138 A HN 0.560 nan 8.150 nan 0.000 0.443 139 N N 0.412 119.089 118.700 -0.039 0.000 2.166 139 N HA -0.098 4.644 4.740 0.003 0.000 0.186 139 N C 1.830 177.346 175.510 0.010 0.000 1.019 139 N CA 1.525 54.578 53.050 0.004 0.000 0.856 139 N CB -0.522 37.969 38.487 0.007 0.000 0.993 139 N HN 0.472 nan 8.380 nan 0.000 0.426 140 A N 0.660 123.443 122.820 -0.061 0.000 1.930 140 A HA 0.000 4.322 4.320 0.003 0.000 0.217 140 A C 2.316 179.882 177.584 -0.029 0.000 1.175 140 A CA 0.765 52.791 52.037 -0.019 0.000 0.627 140 A CB -0.590 18.428 19.000 0.031 0.000 0.815 140 A HN 0.224 nan 8.150 nan 0.000 0.443 141 L N -1.053 120.005 121.223 -0.276 0.000 2.291 141 L HA -0.075 4.267 4.340 0.003 0.000 0.214 141 L C 2.675 179.579 176.870 0.058 0.000 1.120 141 L CA 0.793 55.402 54.840 -0.385 0.000 0.799 141 L CB -0.151 41.159 42.059 -1.249 0.000 0.925 141 L HN 0.426 nan 8.230 nan 0.000 0.446 142 A N -2.066 120.830 122.820 0.128 0.000 2.238 142 A HA -0.126 4.196 4.320 0.003 0.000 0.210 142 A C 2.071 179.832 177.584 0.295 0.000 1.179 142 A CA 0.178 52.310 52.037 0.158 0.000 0.827 142 A CB -0.678 18.320 19.000 -0.002 0.000 0.856 142 A HN 0.430 nan 8.150 nan 0.000 0.488 143 H N 0.545 119.720 119.070 0.175 0.000 2.387 143 H HA -0.028 4.530 4.556 0.003 0.000 0.299 143 H C 0.483 175.929 175.328 0.198 0.000 1.090 143 H CA 1.346 57.483 56.048 0.148 0.000 1.332 143 H CB 0.257 30.076 29.762 0.095 0.000 1.386 143 H HN 0.186 nan 8.280 nan 0.000 0.516 144 K N 0.655 121.173 120.400 0.196 0.000 2.469 144 K HA 0.031 4.353 4.320 0.003 0.000 0.201 144 K C -0.474 176.240 176.600 0.189 0.000 1.028 144 K CA -0.218 56.136 56.287 0.111 0.000 1.170 144 K CB -0.535 32.038 32.500 0.121 0.000 0.874 144 K HN 0.312 nan 8.250 nan 0.000 0.507 145 Y N 1.392 121.739 120.300 0.079 0.000 2.397 145 Y HA 0.000 4.552 4.550 0.003 0.000 0.335 145 Y C 1.190 177.130 175.900 0.067 0.000 1.213 145 Y CA 0.192 58.324 58.100 0.053 0.000 1.391 145 Y CB 0.537 39.015 38.460 0.031 0.000 1.293 145 Y HN 0.324 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.128 119.070 0.096 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.078 56.048 0.050 0.000 1.023 146 H CB 0.000 29.766 29.762 0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496