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 1rps_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.037 0.000 1.184 2 H N 5.528 124.573 119.070 -0.041 0.000 3.412 2 H HA 0.236 4.791 4.556 -0.002 0.000 0.240 2 H C -1.278 174.023 175.328 -0.045 0.000 1.213 2 H CA 0.393 56.418 56.048 -0.038 0.000 1.497 2 H CB 0.353 30.098 29.762 -0.029 0.000 1.619 2 H HN 0.372 nan 8.280 nan 0.000 0.508 3 L N 4.908 125.935 121.223 -0.327 0.000 2.356 3 L HA 0.141 4.480 4.340 -0.002 0.000 0.277 3 L C 0.519 177.192 176.870 -0.328 0.000 0.996 3 L CA -0.487 54.174 54.840 -0.298 0.000 0.822 3 L CB 1.966 43.913 42.059 -0.186 0.000 1.256 3 L HN 0.624 nan 8.230 nan 0.000 0.413 4 T N 1.463 115.835 114.554 -0.303 0.000 2.802 4 T HA 0.263 4.612 4.350 -0.002 0.000 0.305 4 T C -1.710 172.902 174.700 -0.146 0.000 1.053 4 T CA -0.988 60.986 62.100 -0.211 0.000 1.058 4 T CB 0.840 69.620 68.868 -0.147 0.000 0.988 4 T HN 0.558 nan 8.240 nan 0.000 0.539 5 P HA 0.001 nan 4.420 nan 0.000 0.225 5 P C 1.170 178.425 177.300 -0.075 0.000 1.156 5 P CA 0.696 63.744 63.100 -0.086 0.000 0.787 5 P CB 0.193 31.854 31.700 -0.065 0.000 0.802 6 E N 0.653 120.809 120.200 -0.073 0.000 2.150 6 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 6 E C 1.946 178.503 176.600 -0.072 0.000 0.985 6 E CA 0.977 57.341 56.400 -0.061 0.000 0.814 6 E CB -0.153 29.516 29.700 -0.051 0.000 0.752 6 E HN 0.493 nan 8.360 nan 0.000 0.466 7 E N 0.478 120.620 120.200 -0.095 0.000 2.076 7 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 7 E C 2.069 178.591 176.600 -0.130 0.000 0.979 7 E CA 0.651 56.983 56.400 -0.113 0.000 0.807 7 E CB 0.013 29.634 29.700 -0.131 0.000 0.761 7 E HN 0.034 nan 8.360 nan 0.000 0.454 8 K N 1.097 121.421 120.400 -0.127 0.000 2.097 8 K HA -0.126 4.192 4.320 -0.002 0.000 0.205 8 K C 2.312 178.855 176.600 -0.094 0.000 1.050 8 K CA 1.543 57.753 56.287 -0.128 0.000 0.938 8 K CB -0.001 32.427 32.500 -0.120 0.000 0.718 8 K HN 0.063 nan 8.250 nan 0.000 0.442 9 S N -0.098 115.561 115.700 -0.070 0.000 2.395 9 S HA 0.006 4.475 4.470 -0.002 0.000 0.225 9 S C 2.182 176.766 174.600 -0.027 0.000 1.027 9 S CA 0.631 58.806 58.200 -0.041 0.000 0.965 9 S CB -0.164 63.016 63.200 -0.034 0.000 0.812 9 S HN 0.358 nan 8.310 nan 0.000 0.482 10 A N 1.539 124.337 122.820 -0.038 0.000 1.877 10 A HA 0.073 4.392 4.320 -0.002 0.000 0.216 10 A C 2.435 180.021 177.584 0.004 0.000 1.186 10 A CA 1.692 53.719 52.037 -0.017 0.000 0.620 10 A CB -1.258 17.723 19.000 -0.032 0.000 0.822 10 A HN 0.457 nan 8.150 nan 0.000 0.443 11 V N -0.419 119.448 119.914 -0.079 0.000 2.255 11 V HA -0.245 3.873 4.120 -0.002 0.000 0.247 11 V C 2.800 178.927 176.094 0.055 0.000 1.051 11 V CA 2.597 64.805 62.300 -0.153 0.000 1.018 11 V CB -1.097 30.475 31.823 -0.418 0.000 0.641 11 V HN 0.619 nan 8.190 nan 0.000 0.445 12 T N 0.055 114.619 114.554 0.017 0.000 2.708 12 T HA -0.171 4.178 4.350 -0.002 0.000 0.266 12 T C 2.035 176.827 174.700 0.155 0.000 1.037 12 T CA 1.617 63.772 62.100 0.092 0.000 1.146 12 T CB -0.465 68.414 68.868 0.019 0.000 0.865 12 T HN 0.580 nan 8.240 nan 0.000 0.435 13 A N 1.215 124.090 122.820 0.091 0.000 1.873 13 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 13 A C 2.258 179.893 177.584 0.084 0.000 1.193 13 A CA 1.652 53.733 52.037 0.073 0.000 0.629 13 A CB -0.996 18.026 19.000 0.035 0.000 0.826 13 A HN 0.424 nan 8.150 nan 0.000 0.447 14 L N -1.317 119.966 121.223 0.099 0.000 2.046 14 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 14 L C 2.357 179.286 176.870 0.098 0.000 1.077 14 L CA 1.882 56.713 54.840 -0.015 0.000 0.747 14 L CB -0.485 41.612 42.059 0.064 0.000 0.896 14 L HN 0.686 nan 8.230 nan 0.000 0.432 15 W N 0.252 121.616 121.300 0.107 0.000 2.342 15 W HA -0.193 4.465 4.660 -0.003 0.000 0.297 15 W C 2.021 178.607 176.519 0.112 0.000 1.213 15 W CA 1.326 58.764 57.345 0.156 0.000 1.251 15 W CB -0.394 29.179 29.460 0.190 0.000 1.136 15 W HN 0.399 nan 8.180 nan 0.000 0.526 16 G N 0.713 109.617 108.800 0.174 0.000 2.475 16 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 16 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 16 G C 1.445 176.353 174.900 0.014 0.000 1.125 16 G CA 0.943 46.089 45.100 0.078 0.000 0.755 16 G HN 0.288 nan 8.290 nan 0.000 0.565 17 K N -0.259 120.157 120.400 0.026 0.000 2.444 17 K HA 0.230 4.548 4.320 -0.002 0.000 0.193 17 K C 0.174 176.834 176.600 0.100 0.000 1.024 17 K CA -0.357 55.990 56.287 0.100 0.000 1.077 17 K CB 0.805 33.435 32.500 0.217 0.000 0.833 17 K HN 0.135 nan 8.250 nan 0.000 0.517 18 V N 2.957 122.806 119.914 -0.107 0.000 2.555 18 V HA -0.012 4.106 4.120 -0.002 0.000 0.286 18 V C 0.174 176.109 176.094 -0.266 0.000 1.044 18 V CA -0.593 61.544 62.300 -0.272 0.000 1.026 18 V CB 0.888 32.192 31.823 -0.865 0.000 0.981 18 V HN 0.247 nan 8.190 nan 0.000 0.480 19 N N 4.538 123.117 118.700 -0.202 0.000 2.645 19 N HA 0.083 4.822 4.740 -0.002 0.000 0.233 19 N C 0.812 176.222 175.510 -0.166 0.000 1.058 19 N CA -0.071 52.894 53.050 -0.143 0.000 0.942 19 N CB 1.346 39.781 38.487 -0.086 0.000 1.210 19 N HN 0.508 nan 8.380 nan 0.000 0.512 20 V N 0.598 120.419 119.914 -0.155 0.000 2.568 20 V HA -0.124 3.994 4.120 -0.002 0.000 0.253 20 V C 1.106 177.166 176.094 -0.056 0.000 1.072 20 V CA 1.642 63.880 62.300 -0.103 0.000 1.084 20 V CB -0.356 31.463 31.823 -0.008 0.000 0.676 20 V HN 0.340 nan 8.190 nan 0.000 0.469 21 D N 0.098 120.471 120.400 -0.045 0.000 2.384 21 D HA -0.086 4.553 4.640 -0.002 0.000 0.222 21 D C 1.940 178.218 176.300 -0.037 0.000 0.976 21 D CA 1.599 55.581 54.000 -0.029 0.000 0.915 21 D CB 0.312 41.098 40.800 -0.022 0.000 0.896 21 D HN 0.901 nan 8.370 nan 0.000 0.523 22 E N -0.803 119.362 120.200 -0.060 0.000 2.444 22 E HA -0.020 4.328 4.350 -0.002 0.000 0.203 22 E C 1.810 178.357 176.600 -0.089 0.000 0.847 22 E CA 0.020 56.391 56.400 -0.049 0.000 1.142 22 E CB 0.160 29.850 29.700 -0.017 0.000 1.125 22 E HN -0.115 nan 8.360 nan 0.000 0.521 23 V N 1.443 121.248 119.914 -0.181 0.000 2.343 23 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 23 V C 2.415 178.425 176.094 -0.141 0.000 1.051 23 V CA 2.132 64.277 62.300 -0.258 0.000 1.036 23 V CB -0.940 30.663 31.823 -0.367 0.000 0.654 23 V HN 0.520 nan 8.190 nan 0.000 0.451 24 G N 0.151 108.900 108.800 -0.085 0.000 2.459 24 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 24 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 24 G C 1.659 176.540 174.900 -0.030 0.000 1.183 24 G CA 1.026 46.102 45.100 -0.039 0.000 0.776 24 G HN 0.586 nan 8.290 nan 0.000 0.552 25 G N 0.241 109.025 108.800 -0.027 0.000 2.440 25 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 25 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 25 G C 1.652 176.537 174.900 -0.026 0.000 1.154 25 G CA 1.134 46.223 45.100 -0.018 0.000 0.767 25 G HN 0.408 nan 8.290 nan 0.000 0.552 26 E N 0.513 120.692 120.200 -0.035 0.000 2.110 26 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 26 E C 2.926 179.500 176.600 -0.043 0.000 0.988 26 E CA 1.006 57.389 56.400 -0.029 0.000 0.804 26 E CB -0.195 29.496 29.700 -0.015 0.000 0.745 26 E HN 0.376 nan 8.360 nan 0.000 0.458 27 A N 0.930 123.717 122.820 -0.056 0.000 1.872 27 A HA -0.124 4.195 4.320 -0.002 0.000 0.214 27 A C 2.169 179.737 177.584 -0.027 0.000 1.187 27 A CA 0.828 52.834 52.037 -0.052 0.000 0.614 27 A CB -0.536 18.420 19.000 -0.073 0.000 0.826 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N 0.306 121.516 121.223 -0.021 0.000 2.046 28 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 28 L C 2.403 179.244 176.870 -0.049 0.000 1.077 28 L CA 2.256 57.083 54.840 -0.022 0.000 0.747 28 L CB -1.119 40.935 42.059 -0.009 0.000 0.896 28 L HN 0.321 nan 8.230 nan 0.000 0.432 29 G N -0.918 107.856 108.800 -0.043 0.000 2.459 29 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 29 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 29 G C 1.783 176.653 174.900 -0.051 0.000 1.183 29 G CA 0.766 45.839 45.100 -0.045 0.000 0.776 29 G HN 0.372 nan 8.290 nan 0.000 0.552 30 R N -0.593 119.877 120.500 -0.050 0.000 2.120 30 R HA 0.018 4.356 4.340 -0.002 0.000 0.234 30 R C 2.492 178.759 176.300 -0.056 0.000 1.123 30 R CA 0.917 56.977 56.100 -0.067 0.000 0.975 30 R CB -0.394 29.866 30.300 -0.067 0.000 0.866 30 R HN 0.385 nan 8.270 nan 0.000 0.446 31 L N 0.982 122.200 121.223 -0.008 0.000 2.017 31 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 31 L C 1.876 178.745 176.870 -0.001 0.000 1.073 31 L CA 1.691 56.566 54.840 0.060 0.000 0.745 31 L CB -0.204 41.895 42.059 0.066 0.000 0.894 31 L HN 0.116 nan 8.230 nan 0.000 0.432 32 L N -1.868 119.334 121.223 -0.035 0.000 2.201 32 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 32 L C 2.270 179.093 176.870 -0.079 0.000 1.105 32 L CA 0.545 55.360 54.840 -0.042 0.000 0.775 32 L CB -0.602 41.435 42.059 -0.036 0.000 0.913 32 L HN 0.131 nan 8.230 nan 0.000 0.440 33 V N -1.118 118.736 119.914 -0.100 0.000 2.446 33 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 33 V C 2.283 178.254 176.094 -0.204 0.000 1.039 33 V CA 0.979 63.208 62.300 -0.120 0.000 1.045 33 V CB 0.302 32.064 31.823 -0.102 0.000 0.681 33 V HN 0.150 nan 8.190 nan 0.000 0.459 34 V N -1.391 118.334 119.914 -0.315 0.000 2.488 34 V HA -0.088 4.031 4.120 -0.002 0.000 0.246 34 V C 0.905 176.481 176.094 -0.864 0.000 1.046 34 V CA 1.266 63.220 62.300 -0.577 0.000 1.053 34 V CB -0.493 30.892 31.823 -0.730 0.000 0.679 34 V HN 0.608 nan 8.190 nan 0.000 0.458 35 Y N -0.542 119.516 120.300 -0.404 0.000 2.726 35 Y HA 0.390 4.939 4.550 -0.003 0.000 0.367 35 Y C -1.794 173.597 175.900 -0.848 0.000 1.038 35 Y CA -3.007 54.523 58.100 -0.951 0.000 1.174 35 Y CB -0.034 37.810 38.460 -1.027 0.000 1.265 35 Y HN 0.230 nan 8.280 nan 0.000 0.622 36 P HA -0.214 nan 4.420 nan 0.000 0.219 36 P C 1.134 178.438 177.300 0.007 0.000 1.144 36 P CA 1.774 64.815 63.100 -0.098 0.000 0.806 36 P CB -0.113 31.599 31.700 0.020 0.000 0.771 37 W N -0.412 120.940 121.300 0.086 0.000 2.465 37 W HA -0.074 4.584 4.660 -0.003 0.000 0.268 37 W C 1.518 178.062 176.519 0.042 0.000 1.242 37 W CA 1.305 58.675 57.345 0.041 0.000 1.248 37 W CB -2.496 26.982 29.460 0.030 0.000 1.118 37 W HN -0.072 nan 8.180 nan 0.000 0.587 38 T N -1.331 113.166 114.554 -0.095 0.000 3.155 38 T HA -0.132 4.217 4.350 -0.002 0.000 0.264 38 T C 1.386 176.215 174.700 0.215 0.000 1.160 38 T CA 1.296 63.472 62.100 0.128 0.000 1.075 38 T CB -0.475 68.459 68.868 0.111 0.000 0.921 38 T HN 0.476 nan 8.240 nan 0.000 0.533 39 Q N 0.893 120.765 119.800 0.119 0.000 2.436 39 Q HA -0.001 4.338 4.340 -0.002 0.000 0.209 39 Q C 2.515 178.523 176.000 0.014 0.000 0.965 39 Q CA 0.616 56.506 55.803 0.146 0.000 0.910 39 Q CB -0.182 28.610 28.738 0.089 0.000 0.980 39 Q HN 0.744 nan 8.270 nan 0.000 0.491 40 R N -0.161 120.240 120.500 -0.165 0.000 2.249 40 R HA -0.134 4.205 4.340 -0.002 0.000 0.230 40 R C 0.779 176.760 176.300 -0.531 0.000 1.121 40 R CA 1.279 57.158 56.100 -0.369 0.000 0.997 40 R CB -0.274 29.709 30.300 -0.529 0.000 0.867 40 R HN 0.189 nan 8.270 nan 0.000 0.465 41 F N -0.424 119.363 119.950 -0.271 0.000 2.698 41 F HA 0.246 4.773 4.527 0.000 0.000 0.295 41 F C 0.590 175.803 175.800 -0.979 0.000 1.124 41 F CA -0.016 57.608 58.000 -0.627 0.000 1.426 41 F CB 0.298 38.801 39.000 -0.827 0.000 1.120 41 F HN -0.125 nan 8.300 nan 0.000 0.583 42 F N 0.068 119.923 119.950 -0.159 0.000 2.850 42 F HA 0.195 4.720 4.527 -0.003 0.000 0.329 42 F C 1.712 177.372 175.800 -0.234 0.000 1.182 42 F CA -0.871 56.859 58.000 -0.451 0.000 1.270 42 F CB -0.749 37.899 39.000 -0.587 0.000 0.979 42 F HN 0.025 nan 8.300 nan 0.000 0.506 43 E N -0.167 120.011 120.200 -0.036 0.000 2.160 43 E HA -0.220 4.128 4.350 -0.002 0.000 0.195 43 E C 1.861 178.519 176.600 0.097 0.000 0.991 43 E CA 1.653 58.072 56.400 0.032 0.000 0.810 43 E CB -0.375 29.321 29.700 -0.005 0.000 0.742 43 E HN 0.353 nan 8.360 nan 0.000 0.466 44 S N -0.433 115.334 115.700 0.113 0.000 2.607 44 S HA 0.007 4.475 4.470 -0.002 0.000 0.224 44 S C 1.009 175.844 174.600 0.392 0.000 0.969 44 S CA -0.174 58.146 58.200 0.200 0.000 0.927 44 S CB -0.314 62.994 63.200 0.180 0.000 0.772 44 S HN 0.190 nan 8.310 nan 0.000 0.533 45 F N 2.480 122.484 119.950 0.091 0.000 2.797 45 F HA 0.425 4.950 4.527 -0.002 0.000 0.302 45 F C 1.879 177.708 175.800 0.048 0.000 1.130 45 F CA -0.539 57.507 58.000 0.077 0.000 1.387 45 F CB -0.438 38.622 39.000 0.099 0.000 1.107 45 F HN 0.490 nan 8.300 nan 0.000 0.577 46 G N 0.250 109.175 108.800 0.209 0.000 2.503 46 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.235 46 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.235 46 G C -0.697 174.264 174.900 0.102 0.000 1.179 46 G CA -0.296 44.873 45.100 0.116 0.000 0.944 46 G HN 0.197 nan 8.290 nan 0.000 0.580 47 D N 1.126 121.568 120.400 0.070 0.000 2.358 47 D HA 0.480 5.118 4.640 -0.002 0.000 0.258 47 D C 1.081 177.415 176.300 0.058 0.000 1.223 47 D CA 0.115 54.147 54.000 0.053 0.000 0.886 47 D CB 0.258 41.078 40.800 0.034 0.000 1.120 47 D HN 0.475 nan 8.370 nan 0.000 0.482 48 L N 3.025 124.281 121.223 0.056 0.000 3.366 48 L HA 0.092 4.431 4.340 -0.002 0.000 0.304 48 L C 1.541 178.430 176.870 0.030 0.000 1.292 48 L CA -0.141 54.729 54.840 0.050 0.000 1.012 48 L CB 0.301 42.402 42.059 0.070 0.000 1.414 48 L HN 0.357 nan 8.230 nan 0.000 0.603 49 S N -1.805 113.910 115.700 0.024 0.000 2.496 49 S HA 0.040 4.509 4.470 -0.002 0.000 0.224 49 S C 0.942 175.546 174.600 0.008 0.000 0.996 49 S CA 0.443 58.653 58.200 0.017 0.000 0.927 49 S CB -0.265 62.944 63.200 0.017 0.000 0.774 49 S HN 0.451 nan 8.310 nan 0.000 0.524 50 T N -2.822 111.734 114.554 0.004 0.000 2.883 50 T HA 0.573 4.921 4.350 -0.002 0.000 0.296 50 T C -2.792 171.902 174.700 -0.010 0.000 1.117 50 T CA -1.781 60.316 62.100 -0.004 0.000 1.006 50 T CB 1.517 70.383 68.868 -0.004 0.000 1.191 50 T HN -0.255 nan 8.240 nan 0.000 0.508 51 P HA -0.076 nan 4.420 nan 0.000 0.215 51 P C 1.011 178.299 177.300 -0.021 0.000 1.157 51 P CA 1.125 64.209 63.100 -0.027 0.000 0.874 51 P CB -0.010 31.669 31.700 -0.035 0.000 0.790 52 D N -0.776 119.614 120.400 -0.017 0.000 2.149 52 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 52 D C 1.994 178.289 176.300 -0.008 0.000 0.990 52 D CA 1.595 55.587 54.000 -0.013 0.000 0.839 52 D CB -0.743 40.050 40.800 -0.011 0.000 0.948 52 D HN 0.077 nan 8.370 nan 0.000 0.460 53 A N 0.581 123.399 122.820 -0.004 0.000 1.902 53 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 53 A C 2.546 180.134 177.584 0.006 0.000 1.181 53 A CA 1.220 53.260 52.037 0.003 0.000 0.623 53 A CB -0.661 18.345 19.000 0.010 0.000 0.818 53 A HN 0.144 nan 8.150 nan 0.000 0.443 54 V N -0.080 119.835 119.914 0.003 0.000 2.244 54 V HA -0.258 3.861 4.120 -0.002 0.000 0.244 54 V C 2.650 178.739 176.094 -0.007 0.000 1.042 54 V CA 1.985 64.287 62.300 0.002 0.000 1.006 54 V CB -0.673 31.144 31.823 -0.010 0.000 0.641 54 V HN 0.491 nan 8.190 nan 0.000 0.446 55 M N 0.610 120.201 119.600 -0.015 0.000 2.213 55 M HA -0.052 4.427 4.480 -0.002 0.000 0.263 55 M C 2.042 178.333 176.300 -0.014 0.000 1.062 55 M CA 1.915 57.205 55.300 -0.018 0.000 1.105 55 M CB -1.608 30.979 32.600 -0.020 0.000 1.385 55 M HN 0.463 nan 8.290 nan 0.000 0.417 56 G N -0.373 108.419 108.800 -0.013 0.000 3.088 56 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.217 56 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.217 56 G C 0.615 175.505 174.900 -0.016 0.000 1.159 56 G CA -0.310 44.781 45.100 -0.014 0.000 0.760 56 G HN 0.387 nan 8.290 nan 0.000 0.550 57 N N 1.435 120.127 118.700 -0.013 0.000 2.411 57 N HA 0.041 4.780 4.740 -0.002 0.000 0.265 57 N C -1.558 173.924 175.510 -0.046 0.000 1.266 57 N CA -0.930 52.108 53.050 -0.020 0.000 0.889 57 N CB 1.876 40.365 38.487 0.003 0.000 1.069 57 N HN -0.047 nan 8.380 nan 0.000 0.476 58 P HA -0.019 nan 4.420 nan 0.000 0.225 58 P C 0.812 178.036 177.300 -0.126 0.000 1.156 58 P CA 1.066 64.123 63.100 -0.073 0.000 0.787 58 P CB 0.387 32.050 31.700 -0.063 0.000 0.802 59 K N -0.544 119.725 120.400 -0.219 0.000 2.103 59 K HA -0.017 4.301 4.320 -0.002 0.000 0.204 59 K C 1.894 178.255 176.600 -0.399 0.000 1.052 59 K CA 0.953 56.967 56.287 -0.456 0.000 0.945 59 K CB -0.682 31.325 32.500 -0.822 0.000 0.722 59 K HN 0.015 nan 8.250 nan 0.000 0.443 60 V N 2.007 121.818 119.914 -0.172 0.000 2.295 60 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 60 V C 2.057 178.163 176.094 0.020 0.000 1.049 60 V CA 1.770 64.079 62.300 0.017 0.000 1.024 60 V CB -0.366 31.475 31.823 0.030 0.000 0.648 60 V HN 0.287 nan 8.190 nan 0.000 0.447 61 K N 0.182 120.571 120.400 -0.018 0.000 2.057 61 K HA -0.110 4.208 4.320 -0.002 0.000 0.207 61 K C 2.295 178.898 176.600 0.004 0.000 1.049 61 K CA 1.479 57.761 56.287 -0.008 0.000 0.931 61 K CB -0.430 32.058 32.500 -0.020 0.000 0.714 61 K HN 0.477 nan 8.250 nan 0.000 0.440 62 A N 0.656 123.470 122.820 -0.009 0.000 1.898 62 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 62 A C 1.929 179.551 177.584 0.063 0.000 1.181 62 A CA 1.705 53.748 52.037 0.009 0.000 0.620 62 A CB -0.727 18.264 19.000 -0.016 0.000 0.819 62 A HN 0.340 nan 8.150 nan 0.000 0.442 63 H N -0.360 118.719 119.070 0.016 0.000 2.387 63 H HA -0.014 4.541 4.556 -0.002 0.000 0.299 63 H C 2.174 177.566 175.328 0.107 0.000 1.090 63 H CA 1.644 57.765 56.048 0.121 0.000 1.332 63 H CB -0.428 29.505 29.762 0.284 0.000 1.386 63 H HN 0.378 nan 8.280 nan 0.000 0.516 64 G N 0.240 109.087 108.800 0.078 0.000 2.422 64 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 64 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 64 G C 1.690 176.587 174.900 -0.004 0.000 1.146 64 G CA 0.865 45.979 45.100 0.025 0.000 0.769 64 G HN 0.447 nan 8.290 nan 0.000 0.547 65 K N 0.656 121.055 120.400 -0.001 0.000 2.063 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 65 K C 2.427 179.035 176.600 0.012 0.000 1.048 65 K CA 1.528 57.820 56.287 0.008 0.000 0.928 65 K CB -0.154 32.352 32.500 0.009 0.000 0.713 65 K HN 0.258 nan 8.250 nan 0.000 0.442 66 K N 0.070 120.445 120.400 -0.042 0.000 2.057 66 K HA -0.080 4.238 4.320 -0.002 0.000 0.206 66 K C 2.049 178.648 176.600 -0.002 0.000 1.050 66 K CA 1.325 57.587 56.287 -0.041 0.000 0.935 66 K CB -0.061 32.355 32.500 -0.140 0.000 0.715 66 K HN -0.016 nan 8.250 nan 0.000 0.439 67 V N 2.072 121.957 119.914 -0.047 0.000 2.287 67 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 67 V C 2.245 178.435 176.094 0.160 0.000 1.053 67 V CA 1.496 63.831 62.300 0.057 0.000 1.027 67 V CB -0.340 31.511 31.823 0.047 0.000 0.646 67 V HN 0.347 nan 8.190 nan 0.000 0.447 68 L N 0.066 121.377 121.223 0.145 0.000 2.156 68 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 68 L C 2.512 179.580 176.870 0.331 0.000 1.095 68 L CA 1.860 56.852 54.840 0.254 0.000 0.770 68 L CB -1.313 40.853 42.059 0.178 0.000 0.914 68 L HN 0.477 nan 8.230 nan 0.000 0.439 69 G N -0.417 108.513 108.800 0.217 0.000 2.421 69 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 69 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 69 G C 1.713 176.740 174.900 0.211 0.000 1.171 69 G CA 0.856 46.075 45.100 0.198 0.000 0.775 69 G HN 0.487 nan 8.290 nan 0.000 0.543 70 A N 0.165 123.112 122.820 0.212 0.000 1.933 70 A HA 0.067 4.386 4.320 -0.002 0.000 0.218 70 A C 2.183 179.969 177.584 0.337 0.000 1.175 70 A CA 1.498 53.678 52.037 0.237 0.000 0.628 70 A CB -0.552 18.619 19.000 0.285 0.000 0.814 70 A HN 0.382 nan 8.150 nan 0.000 0.444 71 F N 1.154 121.237 119.950 0.221 0.000 2.126 71 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 71 F C 2.630 178.479 175.800 0.081 0.000 1.096 71 F CA 1.963 60.075 58.000 0.187 0.000 1.255 71 F CB -0.129 38.952 39.000 0.136 0.000 0.997 71 F HN 0.210 nan 8.300 nan 0.000 0.479 72 S N 0.049 115.934 115.700 0.309 0.000 2.382 72 S HA -0.208 4.260 4.470 -0.002 0.000 0.228 72 S C 1.453 176.069 174.600 0.026 0.000 1.027 72 S CA 1.532 59.858 58.200 0.209 0.000 0.991 72 S CB -0.449 63.011 63.200 0.433 0.000 0.823 72 S HN 0.439 nan 8.310 nan 0.000 0.469 73 D N 1.051 121.484 120.400 0.054 0.000 2.178 73 D HA 0.005 4.644 4.640 -0.002 0.000 0.202 73 D C 2.071 178.338 176.300 -0.056 0.000 0.974 73 D CA 1.021 55.028 54.000 0.012 0.000 0.841 73 D CB -0.752 40.045 40.800 -0.005 0.000 0.953 73 D HN 0.457 nan 8.370 nan 0.000 0.478 74 G N 0.462 109.163 108.800 -0.165 0.000 2.422 74 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.218 74 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.218 74 G C 1.567 176.323 174.900 -0.239 0.000 1.140 74 G CA 0.077 45.048 45.100 -0.214 0.000 0.775 74 G HN 0.267 nan 8.290 nan 0.000 0.545 75 L N 0.515 121.530 121.223 -0.346 0.000 2.376 75 L HA 0.068 4.407 4.340 -0.002 0.000 0.219 75 L C 3.042 179.766 176.870 -0.243 0.000 1.133 75 L CA 0.622 55.244 54.840 -0.364 0.000 0.816 75 L CB -0.164 41.580 42.059 -0.525 0.000 0.933 75 L HN 0.318 nan 8.230 nan 0.000 0.449 76 A N -1.276 121.421 122.820 -0.205 0.000 2.169 76 A HA -0.054 4.265 4.320 -0.002 0.000 0.212 76 A C 0.533 177.792 177.584 -0.543 0.000 1.153 76 A CA 0.580 52.429 52.037 -0.312 0.000 0.756 76 A CB -0.408 18.414 19.000 -0.297 0.000 0.813 76 A HN 0.501 nan 8.150 nan 0.000 0.471 77 H N -1.119 117.856 119.070 -0.158 0.000 2.716 77 H HA 0.365 4.920 4.556 -0.002 0.000 0.230 77 H C 0.694 175.934 175.328 -0.148 0.000 1.401 77 H CA -0.381 55.580 56.048 -0.146 0.000 1.168 77 H CB 0.143 29.806 29.762 -0.166 0.000 1.935 77 H HN 0.198 nan 8.280 nan 0.000 0.538 78 L N -0.066 121.106 121.223 -0.085 0.000 2.353 78 L HA -0.127 4.211 4.340 -0.002 0.000 0.220 78 L C 1.009 177.839 176.870 -0.066 0.000 1.133 78 L CA 1.172 55.953 54.840 -0.098 0.000 0.798 78 L CB 0.090 42.069 42.059 -0.135 0.000 0.922 78 L HN 0.504 nan 8.230 nan 0.000 0.445 79 D N -0.525 119.846 120.400 -0.048 0.000 2.340 79 D HA -0.033 4.605 4.640 -0.002 0.000 0.220 79 D C 0.422 176.705 176.300 -0.029 0.000 1.039 79 D CA 0.519 54.496 54.000 -0.037 0.000 0.866 79 D CB 0.158 40.938 40.800 -0.034 0.000 0.913 79 D HN 0.176 nan 8.370 nan 0.000 0.523 80 N N 0.573 119.258 118.700 -0.025 0.000 2.673 80 N HA 0.119 4.858 4.740 -0.002 0.000 0.265 80 N C 0.779 176.241 175.510 -0.079 0.000 1.709 80 N CA -0.071 52.949 53.050 -0.050 0.000 0.792 80 N CB 0.163 38.621 38.487 -0.048 0.000 1.286 80 N HN -0.107 nan 8.380 nan 0.000 0.506 81 L N 0.203 121.393 121.223 -0.055 0.000 2.093 81 L HA -0.043 4.295 4.340 -0.002 0.000 0.208 81 L C 2.083 178.951 176.870 -0.003 0.000 1.085 81 L CA 1.003 55.845 54.840 0.002 0.000 0.755 81 L CB -0.076 42.010 42.059 0.045 0.000 0.904 81 L HN 0.336 nan 8.230 nan 0.000 0.435 82 K N 0.021 120.342 120.400 -0.132 0.000 2.009 82 K HA -0.151 4.167 4.320 -0.002 0.000 0.210 82 K C 2.121 178.614 176.600 -0.178 0.000 1.049 82 K CA 1.516 57.597 56.287 -0.344 0.000 0.929 82 K CB -0.574 31.620 32.500 -0.509 0.000 0.714 82 K HN 0.388 nan 8.250 nan 0.000 0.440 83 G N 0.559 109.282 108.800 -0.128 0.000 2.421 83 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 83 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 83 G C 1.505 176.332 174.900 -0.122 0.000 1.171 83 G CA 1.417 46.467 45.100 -0.082 0.000 0.775 83 G HN 0.236 nan 8.290 nan 0.000 0.543 84 T N 0.760 115.173 114.554 -0.235 0.000 2.737 84 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 84 T C 1.629 176.044 174.700 -0.475 0.000 1.040 84 T CA 1.083 62.922 62.100 -0.435 0.000 1.142 84 T CB -0.261 68.241 68.868 -0.610 0.000 0.861 84 T HN 0.232 nan 8.240 nan 0.000 0.456 85 F N 0.397 120.314 119.950 -0.055 0.000 2.695 85 F HA 0.541 5.067 4.527 -0.002 0.000 0.303 85 F C 1.974 177.822 175.800 0.080 0.000 1.091 85 F CA -0.844 57.149 58.000 -0.012 0.000 1.300 85 F CB -0.629 38.342 39.000 -0.049 0.000 1.071 85 F HN 0.066 nan 8.300 nan 0.000 0.578 86 A N 0.514 123.492 122.820 0.262 0.000 1.869 86 A HA -0.309 4.009 4.320 -0.002 0.000 0.218 86 A C 2.393 180.063 177.584 0.143 0.000 1.203 86 A CA 2.971 55.182 52.037 0.289 0.000 0.638 86 A CB -1.372 17.756 19.000 0.214 0.000 0.831 86 A HN 0.400 nan 8.150 nan 0.000 0.450 87 T N -2.617 111.996 114.554 0.098 0.000 2.904 87 T HA -0.029 4.319 4.350 -0.002 0.000 0.267 87 T C 1.674 176.438 174.700 0.105 0.000 1.059 87 T CA 1.257 63.400 62.100 0.071 0.000 1.137 87 T CB -0.302 68.592 68.868 0.044 0.000 0.879 87 T HN 0.081 nan 8.240 nan 0.000 0.467 88 L N 1.752 123.075 121.223 0.166 0.000 2.083 88 L HA 0.065 4.403 4.340 -0.002 0.000 0.209 88 L C 2.930 179.953 176.870 0.255 0.000 1.083 88 L CA 1.361 56.348 54.840 0.245 0.000 0.752 88 L CB -1.504 40.736 42.059 0.302 0.000 0.899 88 L HN 0.424 nan 8.230 nan 0.000 0.433 89 S N -0.774 115.026 115.700 0.166 0.000 2.356 89 S HA -0.214 4.255 4.470 -0.002 0.000 0.223 89 S C 1.877 176.503 174.600 0.043 0.000 1.032 89 S CA 1.504 59.784 58.200 0.134 0.000 1.005 89 S CB -0.100 63.169 63.200 0.114 0.000 0.867 89 S HN 0.526 nan 8.310 nan 0.000 0.449 90 E N 0.127 120.327 120.200 -0.000 0.000 2.110 90 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 90 E C 2.082 178.639 176.600 -0.073 0.000 0.988 90 E CA 1.332 57.696 56.400 -0.060 0.000 0.804 90 E CB -0.264 29.424 29.700 -0.019 0.000 0.745 90 E HN 0.459 nan 8.360 nan 0.000 0.458 91 L N 0.269 121.492 121.223 -0.000 0.000 2.027 91 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 91 L C 2.020 178.822 176.870 -0.113 0.000 1.074 91 L CA 1.919 56.729 54.840 -0.050 0.000 0.745 91 L CB -0.284 41.765 42.059 -0.016 0.000 0.898 91 L HN 0.069 nan 8.230 nan 0.000 0.433 92 H N -2.006 117.039 119.070 -0.041 0.000 2.421 92 H HA -0.179 4.376 4.556 -0.002 0.000 0.298 92 H C 2.327 177.581 175.328 -0.124 0.000 1.087 92 H CA 1.791 57.853 56.048 0.023 0.000 1.330 92 H CB -0.453 29.495 29.762 0.311 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.526 93 C N 0.407 119.495 119.300 -0.354 0.000 2.675 93 C HA -0.091 4.368 4.460 -0.002 0.000 0.285 93 C C 2.204 176.972 174.990 -0.370 0.000 1.282 93 C CA 1.109 59.667 59.018 -0.766 0.000 1.708 93 C CB -0.473 26.404 27.740 -1.437 0.000 2.134 93 C HN 0.551 nan 8.230 nan 0.000 0.494 94 D N 0.151 120.370 120.400 -0.301 0.000 2.224 94 D HA -0.025 4.614 4.640 -0.002 0.000 0.205 94 D C 2.068 178.189 176.300 -0.299 0.000 0.965 94 D CA 1.109 55.002 54.000 -0.180 0.000 0.852 94 D CB -0.250 40.514 40.800 -0.061 0.000 0.947 94 D HN 0.404 nan 8.370 nan 0.000 0.494 95 K N -0.266 119.920 120.400 -0.357 0.000 2.240 95 K HA 0.281 4.600 4.320 -0.002 0.000 0.202 95 K C 1.999 178.256 176.600 -0.572 0.000 1.053 95 K CA 0.210 56.270 56.287 -0.377 0.000 0.973 95 K CB 0.051 32.432 32.500 -0.199 0.000 0.924 95 K HN 0.035 nan 8.250 nan 0.000 0.477 96 L N -0.033 120.912 121.223 -0.463 0.000 2.416 96 L HA 0.092 4.431 4.340 -0.002 0.000 0.216 96 L C -0.335 176.412 176.870 -0.206 0.000 1.098 96 L CA 0.119 54.764 54.840 -0.325 0.000 0.840 96 L CB -0.333 41.545 42.059 -0.302 0.000 0.981 96 L HN 0.390 nan 8.230 nan 0.000 0.462 97 H N -0.830 118.232 119.070 -0.013 0.000 2.819 97 H HA -0.094 4.460 4.556 -0.002 0.000 0.315 97 H C -0.464 174.930 175.328 0.110 0.000 1.242 97 H CA 0.139 56.219 56.048 0.055 0.000 1.157 97 H CB -2.179 27.628 29.762 0.076 0.000 1.451 97 H HN 0.052 nan 8.280 nan 0.000 0.430 98 V N 1.272 121.230 119.914 0.073 0.000 2.364 98 V HA 0.065 4.184 4.120 -0.002 0.000 0.272 98 V C 0.977 177.028 176.094 -0.073 0.000 1.036 98 V CA -0.722 61.451 62.300 -0.211 0.000 0.880 98 V CB 1.860 33.422 31.823 -0.435 0.000 0.991 98 V HN 0.274 nan 8.190 nan 0.000 0.460 99 D N 7.811 128.174 120.400 -0.063 0.000 2.451 99 D HA 0.056 4.694 4.640 -0.002 0.000 0.254 99 D C -1.398 174.619 176.300 -0.471 0.000 1.204 99 D CA -1.534 52.383 54.000 -0.138 0.000 0.896 99 D CB 1.693 42.498 40.800 0.008 0.000 1.136 99 D HN 0.235 nan 8.370 nan 0.000 0.499 100 P HA -0.165 nan 4.420 nan 0.000 0.220 100 P C 1.022 178.018 177.300 -0.507 0.000 1.144 100 P CA 0.854 63.476 63.100 -0.797 0.000 0.800 100 P CB 0.285 31.656 31.700 -0.548 0.000 0.772 101 E N 0.341 120.359 120.200 -0.303 0.000 2.160 101 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 101 E C 1.503 177.996 176.600 -0.180 0.000 0.991 101 E CA 1.551 57.851 56.400 -0.166 0.000 0.810 101 E CB -1.073 28.578 29.700 -0.083 0.000 0.742 101 E HN 0.304 nan 8.360 nan 0.000 0.466 102 N N -1.044 117.486 118.700 -0.283 0.000 2.289 102 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 102 N C 1.056 176.468 175.510 -0.164 0.000 1.016 102 N CA 1.092 54.009 53.050 -0.222 0.000 0.872 102 N CB -0.179 38.171 38.487 -0.229 0.000 0.973 102 N HN 0.158 nan 8.380 nan 0.000 0.433 103 F N 1.079 120.979 119.950 -0.083 0.000 2.234 103 F HA 0.003 4.529 4.527 -0.001 0.000 0.299 103 F C 2.105 177.865 175.800 -0.066 0.000 1.087 103 F CA 0.738 58.683 58.000 -0.092 0.000 1.340 103 F CB -0.458 38.460 39.000 -0.137 0.000 1.031 103 F HN -0.009 nan 8.300 nan 0.000 0.500 104 R N 0.001 120.547 120.500 0.077 0.000 2.090 104 R HA -0.032 4.307 4.340 -0.002 0.000 0.228 104 R C 2.245 178.539 176.300 -0.010 0.000 1.110 104 R CA 0.880 57.001 56.100 0.036 0.000 0.973 104 R CB -0.663 29.644 30.300 0.010 0.000 0.869 104 R HN 0.303 nan 8.270 nan 0.000 0.440 105 L N 0.629 121.803 121.223 -0.081 0.000 2.017 105 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 105 L C 2.444 179.272 176.870 -0.069 0.000 1.073 105 L CA 0.963 55.687 54.840 -0.193 0.000 0.745 105 L CB -0.432 41.394 42.059 -0.388 0.000 0.894 105 L HN 0.187 nan 8.230 nan 0.000 0.432 106 L N 0.253 121.475 121.223 -0.003 0.000 2.046 106 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 106 L C 2.376 179.262 176.870 0.027 0.000 1.077 106 L CA 2.096 56.959 54.840 0.037 0.000 0.747 106 L CB -1.045 41.062 42.059 0.080 0.000 0.896 106 L HN 0.156 nan 8.230 nan 0.000 0.432 107 G N -0.848 107.979 108.800 0.046 0.000 2.440 107 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.218 107 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.218 107 G C 1.462 176.398 174.900 0.061 0.000 1.154 107 G CA 0.920 46.055 45.100 0.058 0.000 0.767 107 G HN 0.442 nan 8.290 nan 0.000 0.552 108 N N 0.146 118.881 118.700 0.060 0.000 2.216 108 N HA -0.062 4.677 4.740 -0.002 0.000 0.183 108 N C 2.341 177.896 175.510 0.075 0.000 1.017 108 N CA 0.840 53.937 53.050 0.078 0.000 0.861 108 N CB -0.390 38.142 38.487 0.074 0.000 0.986 108 N HN 0.189 nan 8.380 nan 0.000 0.428 109 V N 1.416 121.373 119.914 0.072 0.000 2.343 109 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 109 V C 2.353 178.444 176.094 -0.006 0.000 1.051 109 V CA 1.014 63.348 62.300 0.057 0.000 1.036 109 V CB -0.551 31.319 31.823 0.078 0.000 0.654 109 V HN 0.217 nan 8.190 nan 0.000 0.451 110 L N 0.169 121.374 121.223 -0.031 0.000 2.079 110 L HA -0.140 4.198 4.340 -0.002 0.000 0.210 110 L C 2.322 179.134 176.870 -0.097 0.000 1.081 110 L CA 1.943 56.728 54.840 -0.091 0.000 0.752 110 L CB -0.618 41.346 42.059 -0.158 0.000 0.896 110 L HN 0.138 nan 8.230 nan 0.000 0.433 111 V N -1.194 118.707 119.914 -0.022 0.000 2.295 111 V HA -0.334 3.785 4.120 -0.002 0.000 0.246 111 V C 2.657 178.703 176.094 -0.080 0.000 1.049 111 V CA 1.837 64.142 62.300 0.008 0.000 1.024 111 V CB -0.881 31.050 31.823 0.180 0.000 0.648 111 V HN 0.648 nan 8.190 nan 0.000 0.447 112 C N -0.572 118.716 119.300 -0.020 0.000 2.413 112 C HA -0.125 4.334 4.460 -0.002 0.000 0.277 112 C C 2.768 177.710 174.990 -0.081 0.000 1.265 112 C CA 0.947 59.946 59.018 -0.032 0.000 1.752 112 C CB -0.894 26.839 27.740 -0.012 0.000 1.998 112 C HN 0.445 nan 8.230 nan 0.000 0.489 113 V N 0.640 120.493 119.914 -0.101 0.000 2.453 113 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 113 V C 2.343 178.344 176.094 -0.154 0.000 1.048 113 V CA 1.589 63.838 62.300 -0.085 0.000 1.049 113 V CB -0.542 31.207 31.823 -0.124 0.000 0.672 113 V HN 0.553 nan 8.190 nan 0.000 0.457 114 L N 0.072 121.112 121.223 -0.304 0.000 2.012 114 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 114 L C 2.788 179.338 176.870 -0.534 0.000 1.073 114 L CA 1.730 56.309 54.840 -0.435 0.000 0.748 114 L CB -0.898 40.730 42.059 -0.719 0.000 0.891 114 L HN 0.383 nan 8.230 nan 0.000 0.431 115 A N -0.931 121.481 122.820 -0.680 0.000 1.892 115 A HA -0.311 4.008 4.320 -0.002 0.000 0.218 115 A C 2.242 179.820 177.584 -0.010 0.000 1.188 115 A CA 1.976 53.830 52.037 -0.305 0.000 0.631 115 A CB -1.109 17.875 19.000 -0.027 0.000 0.822 115 A HN 0.544 nan 8.150 nan 0.000 0.447 116 H N -1.835 117.179 119.070 -0.094 0.000 2.319 116 H HA -0.177 4.378 4.556 -0.002 0.000 0.299 116 H C 2.077 177.355 175.328 -0.084 0.000 1.092 116 H CA 1.849 57.867 56.048 -0.049 0.000 1.302 116 H CB -0.147 29.606 29.762 -0.015 0.000 1.373 116 H HN 0.703 nan 8.280 nan 0.000 0.497 117 H N -1.359 117.524 119.070 -0.312 0.000 2.395 117 H HA -0.085 4.469 4.556 -0.002 0.000 0.299 117 H C 1.405 176.358 175.328 -0.625 0.000 1.070 117 H CA 1.097 56.806 56.048 -0.566 0.000 1.356 117 H CB 0.217 29.538 29.762 -0.736 0.000 1.401 117 H HN 0.346 nan 8.280 nan 0.000 0.524 118 F N -0.108 119.835 119.950 -0.011 0.000 2.731 118 F HA 0.192 4.717 4.527 -0.002 0.000 0.298 118 F C 1.848 177.676 175.800 0.046 0.000 1.106 118 F CA 0.591 58.602 58.000 0.019 0.000 1.329 118 F CB 0.211 39.246 39.000 0.058 0.000 1.100 118 F HN 0.210 nan 8.300 nan 0.000 0.592 119 G N 1.916 110.815 108.800 0.166 0.000 2.574 119 G HA2 -0.431 3.528 3.960 -0.002 0.000 0.286 119 G HA3 -0.431 3.528 3.960 -0.002 0.000 0.286 119 G C 1.461 176.477 174.900 0.193 0.000 1.212 119 G CA 0.598 45.778 45.100 0.134 0.000 0.979 119 G HN 0.262 nan 8.290 nan 0.000 0.557 120 K N 1.142 121.626 120.400 0.139 0.000 2.127 120 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 120 K C 2.004 178.694 176.600 0.151 0.000 1.047 120 K CA 2.538 58.900 56.287 0.126 0.000 0.927 120 K CB -0.615 31.936 32.500 0.085 0.000 0.716 120 K HN 0.750 nan 8.250 nan 0.000 0.450 121 E N -0.312 119.999 120.200 0.185 0.000 2.338 121 E HA -0.089 4.260 4.350 -0.002 0.000 0.197 121 E C -0.378 176.357 176.600 0.225 0.000 1.007 121 E CA -0.006 56.499 56.400 0.175 0.000 0.849 121 E CB -0.061 29.753 29.700 0.190 0.000 0.774 121 E HN 0.247 nan 8.360 nan 0.000 0.506 122 F N 2.195 122.211 119.950 0.109 0.000 2.541 122 F HA 0.093 4.619 4.527 -0.002 0.000 0.351 122 F C 0.233 176.083 175.800 0.083 0.000 1.209 122 F CA -0.490 57.570 58.000 0.099 0.000 1.277 122 F CB -0.353 38.727 39.000 0.133 0.000 1.632 122 F HN -0.204 nan 8.300 nan 0.000 0.619 123 T N 2.109 116.621 114.554 -0.070 0.000 2.828 123 T HA 0.242 4.591 4.350 -0.002 0.000 0.290 123 T C -1.658 172.943 174.700 -0.165 0.000 1.019 123 T CA -1.536 60.523 62.100 -0.067 0.000 1.031 123 T CB 1.211 70.056 68.868 -0.039 0.000 1.001 123 T HN 0.162 nan 8.240 nan 0.000 0.531 124 P HA -0.034 nan 4.420 nan 0.000 0.214 124 P C -1.434 175.801 177.300 -0.108 0.000 1.163 124 P CA 1.358 64.409 63.100 -0.082 0.000 0.889 124 P CB -1.272 30.413 31.700 -0.026 0.000 0.790 125 P HA -0.101 nan 4.420 nan 0.000 0.218 125 P C 1.625 178.859 177.300 -0.110 0.000 1.148 125 P CA 1.043 64.098 63.100 -0.076 0.000 0.822 125 P CB -0.465 31.203 31.700 -0.053 0.000 0.784 126 V N -0.168 119.645 119.914 -0.169 0.000 2.453 126 V HA -0.229 3.889 4.120 -0.002 0.000 0.247 126 V C 2.747 178.674 176.094 -0.279 0.000 1.048 126 V CA 1.710 63.897 62.300 -0.189 0.000 1.049 126 V CB -1.113 30.591 31.823 -0.197 0.000 0.672 126 V HN 0.186 nan 8.190 nan 0.000 0.457 127 Q N 0.287 119.774 119.800 -0.522 0.000 2.020 127 Q HA -0.229 4.109 4.340 -0.002 0.000 0.202 127 Q C 2.321 178.292 176.000 -0.048 0.000 0.982 127 Q CA 2.137 57.690 55.803 -0.418 0.000 0.838 127 Q CB -0.346 28.201 28.738 -0.319 0.000 0.899 127 Q HN 0.579 nan 8.270 nan 0.000 0.423 128 A N 0.952 123.740 122.820 -0.054 0.000 1.927 128 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 128 A C 2.276 179.863 177.584 0.004 0.000 1.185 128 A CA 2.229 54.263 52.037 -0.004 0.000 0.639 128 A CB -1.099 17.892 19.000 -0.015 0.000 0.820 128 A HN 0.619 nan 8.150 nan 0.000 0.451 129 A N -1.982 120.820 122.820 -0.029 0.000 1.898 129 A HA -0.018 4.300 4.320 -0.002 0.000 0.216 129 A C 2.077 179.615 177.584 -0.078 0.000 1.181 129 A CA 1.450 53.443 52.037 -0.074 0.000 0.620 129 A CB -0.755 18.166 19.000 -0.131 0.000 0.819 129 A HN 0.560 nan 8.150 nan 0.000 0.442 130 Y N 0.539 120.865 120.300 0.044 0.000 2.274 130 Y HA -0.209 4.340 4.550 -0.002 0.000 0.290 130 Y C 2.814 178.792 175.900 0.129 0.000 1.145 130 Y CA 1.751 59.932 58.100 0.135 0.000 1.203 130 Y CB -0.032 38.598 38.460 0.283 0.000 0.984 130 Y HN 0.351 nan 8.280 nan 0.000 0.533 131 Q N 0.286 120.222 119.800 0.227 0.000 2.079 131 Q HA -0.182 4.156 4.340 -0.002 0.000 0.200 131 Q C 2.056 178.121 176.000 0.108 0.000 0.974 131 Q CA 1.329 57.232 55.803 0.167 0.000 0.840 131 Q CB -0.272 28.539 28.738 0.123 0.000 0.898 131 Q HN 0.502 nan 8.270 nan 0.000 0.430 132 K N 0.102 120.539 120.400 0.063 0.000 2.026 132 K HA -0.105 4.213 4.320 -0.002 0.000 0.208 132 K C 2.247 178.856 176.600 0.016 0.000 1.048 132 K CA 1.273 57.578 56.287 0.030 0.000 0.929 132 K CB -0.166 32.334 32.500 0.001 0.000 0.713 132 K HN -0.032 nan 8.250 nan 0.000 0.439 133 V N 1.417 121.329 119.914 -0.002 0.000 2.255 133 V HA -0.249 3.869 4.120 -0.002 0.000 0.247 133 V C 2.387 178.522 176.094 0.069 0.000 1.051 133 V CA 2.087 64.372 62.300 -0.024 0.000 1.018 133 V CB -0.558 31.202 31.823 -0.104 0.000 0.641 133 V HN 0.294 nan 8.190 nan 0.000 0.445 134 V N -0.854 119.176 119.914 0.193 0.000 2.515 134 V HA -0.103 4.016 4.120 -0.002 0.000 0.250 134 V C 2.402 178.564 176.094 0.113 0.000 1.058 134 V CA 1.855 64.292 62.300 0.228 0.000 1.064 134 V CB -1.241 30.732 31.823 0.249 0.000 0.675 134 V HN 0.388 nan 8.190 nan 0.000 0.461 135 A N 1.369 124.237 122.820 0.080 0.000 1.898 135 A HA 0.112 4.430 4.320 -0.002 0.000 0.216 135 A C 2.396 179.990 177.584 0.016 0.000 1.181 135 A CA 1.776 53.841 52.037 0.047 0.000 0.620 135 A CB -1.464 17.562 19.000 0.044 0.000 0.819 135 A HN 0.690 nan 8.150 nan 0.000 0.442 136 G N -0.480 108.321 108.800 0.002 0.000 2.421 136 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.216 136 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.216 136 G C 1.522 176.388 174.900 -0.057 0.000 1.171 136 G CA 1.255 46.341 45.100 -0.024 0.000 0.775 136 G HN 0.301 nan 8.290 nan 0.000 0.543 137 V N 1.489 121.354 119.914 -0.082 0.000 2.343 137 V HA -0.124 3.994 4.120 -0.002 0.000 0.247 137 V C 3.323 179.261 176.094 -0.260 0.000 1.051 137 V CA 2.023 64.196 62.300 -0.211 0.000 1.036 137 V CB -0.726 30.980 31.823 -0.195 0.000 0.654 137 V HN 0.484 nan 8.190 nan 0.000 0.451 138 A N 0.197 122.952 122.820 -0.108 0.000 1.933 138 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 138 A C 2.042 179.602 177.584 -0.040 0.000 1.175 138 A CA 2.028 54.030 52.037 -0.058 0.000 0.628 138 A CB -0.622 18.416 19.000 0.064 0.000 0.814 138 A HN 0.587 nan 8.150 nan 0.000 0.444 139 N N 0.405 119.089 118.700 -0.026 0.000 2.142 139 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 139 N C 1.833 177.356 175.510 0.023 0.000 1.023 139 N CA 1.543 54.597 53.050 0.008 0.000 0.852 139 N CB -0.555 37.936 38.487 0.007 0.000 0.998 139 N HN 0.455 nan 8.380 nan 0.000 0.424 140 A N 0.646 123.445 122.820 -0.035 0.000 1.930 140 A HA 0.010 4.328 4.320 -0.002 0.000 0.217 140 A C 2.225 179.864 177.584 0.091 0.000 1.175 140 A CA 0.789 52.834 52.037 0.012 0.000 0.627 140 A CB -0.626 18.388 19.000 0.023 0.000 0.815 140 A HN 0.219 nan 8.150 nan 0.000 0.443 141 L N -1.003 120.091 121.223 -0.215 0.000 2.376 141 L HA -0.067 4.272 4.340 -0.002 0.000 0.219 141 L C 2.585 179.471 176.870 0.027 0.000 1.133 141 L CA 0.768 55.394 54.840 -0.357 0.000 0.816 141 L CB -0.134 41.182 42.059 -1.239 0.000 0.933 141 L HN 0.419 nan 8.230 nan 0.000 0.449 142 A N -1.013 121.877 122.820 0.116 0.000 2.238 142 A HA -0.073 4.246 4.320 -0.002 0.000 0.210 142 A C 1.893 179.630 177.584 0.255 0.000 1.179 142 A CA 0.477 52.600 52.037 0.143 0.000 0.827 142 A CB -0.691 18.318 19.000 0.015 0.000 0.856 142 A HN 0.634 nan 8.150 nan 0.000 0.488 143 H N -1.149 118.018 119.070 0.160 0.000 2.428 143 H HA 0.138 4.693 4.556 -0.002 0.000 0.296 143 H C 1.128 176.568 175.328 0.186 0.000 1.062 143 H CA 1.536 57.667 56.048 0.138 0.000 1.350 143 H CB 0.129 29.942 29.762 0.086 0.000 1.403 143 H HN 0.087 nan 8.280 nan 0.000 0.533 144 K N 0.733 120.936 120.400 -0.329 0.000 2.437 144 K HA 0.044 4.362 4.320 -0.002 0.000 0.198 144 K C -0.743 175.889 176.600 0.053 0.000 1.024 144 K CA -0.176 55.979 56.287 -0.220 0.000 1.148 144 K CB -0.194 32.125 32.500 -0.302 0.000 0.860 144 K HN 0.337 nan 8.250 nan 0.000 0.515 145 Y N 1.467 121.761 120.300 -0.010 0.000 2.397 145 Y HA 0.039 4.587 4.550 -0.003 0.000 0.335 145 Y C 1.128 177.038 175.900 0.017 0.000 1.213 145 Y CA 0.075 58.158 58.100 -0.028 0.000 1.391 145 Y CB 0.500 38.957 38.460 -0.005 0.000 1.293 145 Y HN 0.283 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.140 119.070 0.116 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.076 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496