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 2btf_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGIL DATA SEQUENCE VGKDRSSFFV NGLTLGGQKC SVIRDSLLQD GEFTMDLRTK STGGAPTFNI DATA SEQUENCE TVTMTAKTLV LLMGKEGVHG GMINKKCYEM ASHLRRSQY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 G N 1.094 109.857 108.800 -0.062 0.000 2.527 2 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.268 2 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.268 2 G C 0.734 175.618 174.900 -0.026 0.000 1.175 2 G CA 0.854 45.876 45.100 -0.131 0.000 0.962 2 G HN 1.257 nan 8.290 nan 0.000 0.560 3 W N 1.535 122.880 121.300 0.075 0.000 2.392 3 W HA -0.016 4.644 4.660 -0.000 0.000 0.279 3 W C 2.648 179.302 176.519 0.224 0.000 1.225 3 W CA 0.728 58.153 57.345 0.134 0.000 1.233 3 W CB -0.168 29.311 29.460 0.032 0.000 1.122 3 W HN 0.444 nan 8.180 nan 0.000 0.561 4 N N 0.476 119.359 118.700 0.305 0.000 2.364 4 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 4 N C 1.682 177.281 175.510 0.148 0.000 1.022 4 N CA 1.472 54.642 53.050 0.200 0.000 0.883 4 N CB -0.633 37.922 38.487 0.114 0.000 0.965 4 N HN 0.189 nan 8.380 nan 0.000 0.438 5 A N 0.246 123.126 122.820 0.101 0.000 2.014 5 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 5 A C 1.661 179.130 177.584 -0.192 0.000 1.163 5 A CA 0.713 52.700 52.037 -0.083 0.000 0.652 5 A CB -0.512 18.354 19.000 -0.223 0.000 0.808 5 A HN 0.215 nan 8.150 nan 0.000 0.449 6 Y N 0.284 120.606 120.300 0.037 0.000 2.184 6 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 6 Y C 2.300 178.235 175.900 0.058 0.000 1.129 6 Y CA 1.519 59.649 58.100 0.051 0.000 1.144 6 Y CB -0.533 38.000 38.460 0.122 0.000 0.995 6 Y HN 0.477 nan 8.280 nan 0.000 0.513 7 I N -2.022 118.687 120.570 0.232 0.000 2.233 7 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 7 I C 1.696 177.864 176.117 0.084 0.000 1.093 7 I CA 1.768 63.158 61.300 0.150 0.000 1.380 7 I CB -0.666 37.422 38.000 0.145 0.000 1.067 7 I HN -0.095 nan 8.210 nan 0.000 0.413 8 D N 1.171 121.607 120.400 0.059 0.000 2.178 8 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 8 D C 1.906 178.211 176.300 0.008 0.000 0.980 8 D CA 1.041 55.057 54.000 0.026 0.000 0.842 8 D CB -0.382 40.425 40.800 0.012 0.000 0.948 8 D HN 0.387 nan 8.370 nan 0.000 0.472 9 N N 0.478 119.170 118.700 -0.013 0.000 2.025 9 N HA -0.095 4.645 4.740 -0.000 0.000 0.194 9 N C 2.034 177.553 175.510 0.014 0.000 1.044 9 N CA 0.590 53.625 53.050 -0.025 0.000 0.851 9 N CB -0.522 37.926 38.487 -0.064 0.000 1.036 9 N HN 0.183 nan 8.380 nan 0.000 0.422 10 L N 0.101 121.350 121.223 0.045 0.000 2.042 10 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 10 L C 2.042 178.940 176.870 0.046 0.000 1.076 10 L CA 0.941 55.818 54.840 0.061 0.000 0.749 10 L CB -0.365 41.746 42.059 0.087 0.000 0.893 10 L HN 0.226 nan 8.230 nan 0.000 0.432 11 M N -0.781 118.842 119.600 0.039 0.000 2.549 11 M HA -0.080 4.400 4.480 -0.000 0.000 0.260 11 M C 2.449 178.760 176.300 0.017 0.000 1.076 11 M CA 1.174 56.489 55.300 0.025 0.000 1.090 11 M CB -1.385 31.227 32.600 0.020 0.000 1.418 11 M HN 0.288 nan 8.290 nan 0.000 0.486 12 A N 1.444 124.273 122.820 0.016 0.000 1.948 12 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 12 A C 1.564 179.155 177.584 0.013 0.000 1.177 12 A CA 2.052 54.095 52.037 0.010 0.000 0.636 12 A CB -0.734 18.270 19.000 0.006 0.000 0.815 12 A HN 0.681 nan 8.150 nan 0.000 0.449 13 D N -2.072 118.339 120.400 0.019 0.000 2.525 13 D HA 0.302 4.942 4.640 -0.000 0.000 0.229 13 D C 0.774 177.086 176.300 0.021 0.000 1.202 13 D CA 0.393 54.405 54.000 0.020 0.000 0.828 13 D CB -0.589 40.226 40.800 0.025 0.000 1.008 13 D HN 0.694 nan 8.370 nan 0.000 0.493 14 G N 1.403 110.213 108.800 0.017 0.000 2.338 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.296 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.296 14 G C 0.736 175.650 174.900 0.023 0.000 1.040 14 G CA 1.049 46.158 45.100 0.015 0.000 1.004 14 G HN 0.566 nan 8.290 nan 0.000 0.509 15 T N -4.836 109.734 114.554 0.027 0.000 3.057 15 T HA 0.307 4.657 4.350 -0.000 0.000 0.254 15 T C 1.371 176.091 174.700 0.032 0.000 0.965 15 T CA 0.793 62.916 62.100 0.038 0.000 0.978 15 T CB 0.490 69.387 68.868 0.049 0.000 1.169 15 T HN 0.575 nan 8.240 nan 0.000 0.489 16 C N 3.001 122.314 119.300 0.022 0.000 2.443 16 C HA 0.580 5.040 4.460 -0.000 0.000 0.369 16 C C 1.773 176.740 174.990 -0.037 0.000 1.241 16 C CA -0.440 58.582 59.018 0.007 0.000 2.413 16 C CB 1.108 28.865 27.740 0.027 0.000 2.451 16 C HN 0.759 nan 8.230 nan 0.000 0.595 17 Q N 0.288 120.033 119.800 -0.092 0.000 2.246 17 Q HA 0.290 4.630 4.340 -0.000 0.000 0.222 17 Q C -0.513 175.396 176.000 -0.150 0.000 0.851 17 Q CA 0.286 56.000 55.803 -0.149 0.000 0.945 17 Q CB 0.667 29.241 28.738 -0.272 0.000 1.122 17 Q HN 0.739 nan 8.270 nan 0.000 0.508 18 D N -0.331 120.006 120.400 -0.104 0.000 2.623 18 D HA 0.686 5.326 4.640 -0.000 0.000 0.241 18 D C -1.864 174.496 176.300 0.101 0.000 1.241 18 D CA -0.290 53.653 54.000 -0.096 0.000 0.788 18 D CB 2.452 43.016 40.800 -0.394 0.000 1.413 18 D HN 0.201 nan 8.370 nan 0.000 0.429 19 A N 0.297 123.227 122.820 0.183 0.000 2.604 19 A HA 0.918 5.238 4.320 -0.000 0.000 0.295 19 A C -1.679 176.046 177.584 0.234 0.000 1.067 19 A CA 0.121 52.288 52.037 0.215 0.000 0.683 19 A CB 1.638 20.715 19.000 0.128 0.000 1.281 19 A HN 1.045 nan 8.150 nan 0.000 0.407 20 A N 0.538 123.445 122.820 0.145 0.000 2.599 20 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 20 A C -1.685 175.866 177.584 -0.055 0.000 1.055 20 A CA -0.285 51.796 52.037 0.073 0.000 0.683 20 A CB 0.588 19.651 19.000 0.104 0.000 1.278 20 A HN 1.094 nan 8.150 nan 0.000 0.412 21 I N 0.892 121.394 120.570 -0.114 0.000 2.545 21 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 21 I C -1.112 174.765 176.117 -0.400 0.000 1.040 21 I CA -1.005 60.130 61.300 -0.276 0.000 1.068 21 I CB 2.284 40.113 38.000 -0.285 0.000 1.251 21 I HN 0.376 nan 8.210 nan 0.000 0.424 22 V N 4.531 124.092 119.914 -0.588 0.000 2.567 22 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 22 V C 0.337 175.830 176.094 -1.002 0.000 1.047 22 V CA -0.674 61.235 62.300 -0.651 0.000 0.880 22 V CB 1.887 33.500 31.823 -0.350 0.000 1.009 22 V HN 0.887 nan 8.190 nan 0.000 0.429 23 G N 3.649 111.489 108.800 -1.601 0.000 2.346 23 G HA2 0.170 4.130 3.960 -0.000 0.000 0.275 23 G HA3 0.170 4.130 3.960 -0.000 0.000 0.275 23 G C 0.308 174.888 174.900 -0.533 0.000 1.190 23 G CA 0.067 44.401 45.100 -1.276 0.000 1.015 23 G HN 1.052 nan 8.290 nan 0.000 0.441 24 Y N 1.262 121.341 120.300 -0.368 0.000 2.529 24 Y HA 0.352 4.902 4.550 -0.000 0.000 0.290 24 Y C 0.944 176.771 175.900 -0.122 0.000 1.177 24 Y CA -0.811 57.163 58.100 -0.210 0.000 1.305 24 Y CB -0.032 38.329 38.460 -0.165 0.000 1.047 24 Y HN 0.083 nan 8.280 nan 0.000 0.522 25 K N 2.052 122.176 120.400 -0.459 0.000 2.202 25 K HA 0.039 4.359 4.320 -0.000 0.000 0.264 25 K C 0.403 176.950 176.600 -0.089 0.000 1.010 25 K CA 0.200 56.307 56.287 -0.300 0.000 0.940 25 K CB 0.322 32.660 32.500 -0.270 0.000 0.983 25 K HN 0.329 nan 8.250 nan 0.000 0.475 26 D N 0.235 120.615 120.400 -0.033 0.000 3.910 26 D HA -0.262 4.378 4.640 -0.000 0.000 0.153 26 D C 0.020 176.326 176.300 0.010 0.000 0.802 26 D CA 1.330 55.330 54.000 0.000 0.000 1.009 26 D CB -0.877 39.927 40.800 0.007 0.000 0.453 26 D HN 0.492 nan 8.370 nan 0.000 0.422 27 S N 2.724 118.435 115.700 0.019 0.000 2.465 27 S HA 0.328 4.798 4.470 -0.000 0.000 0.279 27 S C -2.373 172.234 174.600 0.012 0.000 1.201 27 S CA -1.255 56.957 58.200 0.019 0.000 1.053 27 S CB 1.050 64.266 63.200 0.026 0.000 0.953 27 S HN 0.068 nan 8.310 nan 0.000 0.488 28 P HA 0.099 nan 4.420 nan 0.000 0.265 28 P C -0.903 176.379 177.300 -0.030 0.000 1.187 28 P CA 0.031 63.107 63.100 -0.041 0.000 0.766 28 P CB 0.521 32.203 31.700 -0.030 0.000 0.820 29 S N 1.306 116.958 115.700 -0.080 0.000 2.603 29 S HA 0.235 4.705 4.470 -0.000 0.000 0.274 29 S C -0.622 173.898 174.600 -0.132 0.000 1.168 29 S CA -0.628 57.569 58.200 -0.005 0.000 0.963 29 S CB 1.100 64.421 63.200 0.202 0.000 1.078 29 S HN 0.150 nan 8.310 nan 0.000 0.477 30 V N 5.106 124.996 119.914 -0.039 0.000 2.529 30 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 30 V C 0.255 176.439 176.094 0.151 0.000 1.028 30 V CA 0.597 62.863 62.300 -0.057 0.000 1.074 30 V CB 0.323 32.151 31.823 0.007 0.000 0.958 30 V HN 0.958 nan 8.190 nan 0.000 0.481 31 W N 3.188 124.378 121.300 -0.183 0.000 2.872 31 W HA 0.595 5.255 4.660 -0.000 0.000 0.266 31 W C 0.639 177.093 176.519 -0.108 0.000 1.276 31 W CA 0.087 57.303 57.345 -0.215 0.000 1.471 31 W CB -0.137 29.013 29.460 -0.517 0.000 1.071 31 W HN 0.640 nan 8.180 nan 0.000 0.619 32 A N -0.323 122.580 122.820 0.138 0.000 2.577 32 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 32 A C -1.425 176.219 177.584 0.099 0.000 1.060 32 A CA -0.077 52.050 52.037 0.150 0.000 0.697 32 A CB 0.634 19.771 19.000 0.229 0.000 1.281 32 A HN 0.203 nan 8.150 nan 0.000 0.402 33 A N 0.618 123.496 122.820 0.097 0.000 2.604 33 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 33 A C -0.932 176.697 177.584 0.075 0.000 1.067 33 A CA -0.459 51.633 52.037 0.092 0.000 0.683 33 A CB 0.964 20.015 19.000 0.085 0.000 1.281 33 A HN 1.709 nan 8.150 nan 0.000 0.407 34 V N 3.177 123.129 119.914 0.064 0.000 2.450 34 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 34 V C -1.983 174.114 176.094 0.005 0.000 1.019 34 V CA -0.525 61.791 62.300 0.027 0.000 1.062 34 V CB 0.373 32.196 31.823 0.001 0.000 0.979 34 V HN 0.732 nan 8.190 nan 0.000 0.477 35 P HA 0.170 nan 4.420 nan 0.000 0.265 35 P C 0.940 178.229 177.300 -0.019 0.000 1.193 35 P CA 0.994 64.096 63.100 0.002 0.000 0.765 35 P CB 0.478 32.183 31.700 0.008 0.000 0.823 36 G N 1.011 109.800 108.800 -0.019 0.000 2.168 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 36 G C 0.410 175.277 174.900 -0.055 0.000 0.997 36 G CA 0.270 45.352 45.100 -0.030 0.000 0.708 36 G HN 0.535 nan 8.290 nan 0.000 0.520 37 K N -1.386 118.967 120.400 -0.079 0.000 2.415 37 K HA 0.546 4.866 4.320 -0.000 0.000 0.275 37 K C 1.730 178.229 176.600 -0.167 0.000 1.019 37 K CA 0.139 56.343 56.287 -0.139 0.000 1.173 37 K CB -0.177 32.221 32.500 -0.171 0.000 1.602 37 K HN 0.035 nan 8.250 nan 0.000 0.717 38 T N 0.864 115.239 114.554 -0.298 0.000 2.809 38 T HA -0.018 4.332 4.350 -0.000 0.000 0.260 38 T C 1.772 176.392 174.700 -0.133 0.000 1.039 38 T CA 1.218 63.160 62.100 -0.264 0.000 1.141 38 T CB -0.234 68.397 68.868 -0.395 0.000 0.869 38 T HN 0.222 nan 8.240 nan 0.000 0.437 39 F N 1.240 121.172 119.950 -0.029 0.000 2.451 39 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 39 F C 2.346 178.128 175.800 -0.030 0.000 1.101 39 F CA -0.933 57.047 58.000 -0.033 0.000 1.436 39 F CB -1.447 37.529 39.000 -0.039 0.000 1.074 39 F HN -0.017 nan 8.300 nan 0.000 0.553 40 V N 0.820 120.795 119.914 0.101 0.000 2.688 40 V HA -0.280 3.840 4.120 -0.000 0.000 0.256 40 V C 1.173 177.298 176.094 0.053 0.000 1.084 40 V CA 2.044 64.382 62.300 0.063 0.000 1.103 40 V CB -0.681 31.158 31.823 0.027 0.000 0.688 40 V HN 0.375 nan 8.190 nan 0.000 0.480 41 N N -0.798 117.935 118.700 0.055 0.000 2.270 41 N HA 0.296 5.036 4.740 -0.000 0.000 0.198 41 N C 0.284 175.827 175.510 0.055 0.000 1.117 41 N CA -0.224 52.852 53.050 0.044 0.000 0.845 41 N CB 0.252 38.756 38.487 0.028 0.000 0.980 41 N HN 0.402 nan 8.380 nan 0.000 0.486 42 I N 1.121 121.735 120.570 0.074 0.000 2.948 42 I HA -0.081 4.089 4.170 -0.000 0.000 0.290 42 I C 1.015 177.141 176.117 0.016 0.000 1.226 42 I CA 0.528 61.856 61.300 0.047 0.000 1.413 42 I CB 0.560 38.572 38.000 0.019 0.000 1.352 42 I HN 0.189 nan 8.210 nan 0.000 0.597 43 T N 1.309 115.866 114.554 0.005 0.000 2.888 43 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 43 T C -2.227 172.469 174.700 -0.006 0.000 1.063 43 T CA -1.674 60.427 62.100 0.003 0.000 1.010 43 T CB 1.752 70.626 68.868 0.009 0.000 1.214 43 T HN 0.222 nan 8.240 nan 0.000 0.533 44 P HA 0.028 nan 4.420 nan 0.000 0.217 44 P C 1.656 178.956 177.300 -0.001 0.000 1.150 44 P CA 1.541 64.640 63.100 -0.002 0.000 0.832 44 P CB -0.278 31.425 31.700 0.004 0.000 0.787 45 A N 0.313 123.134 122.820 0.001 0.000 1.865 45 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 45 A C 2.103 179.686 177.584 -0.001 0.000 1.191 45 A CA 1.879 53.918 52.037 0.002 0.000 0.623 45 A CB -1.348 17.654 19.000 0.005 0.000 0.826 45 A HN 0.197 nan 8.150 nan 0.000 0.444 46 E N -0.476 119.720 120.200 -0.006 0.000 2.204 46 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 46 E C 1.884 178.463 176.600 -0.035 0.000 0.990 46 E CA 1.036 57.426 56.400 -0.016 0.000 0.821 46 E CB -0.224 29.466 29.700 -0.016 0.000 0.750 46 E HN 0.407 nan 8.360 nan 0.000 0.477 47 V N 0.732 120.625 119.914 -0.035 0.000 2.379 47 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 47 V C 2.354 178.428 176.094 -0.034 0.000 1.044 47 V CA 1.929 64.199 62.300 -0.049 0.000 1.036 47 V CB -0.818 30.986 31.823 -0.032 0.000 0.664 47 V HN 0.412 nan 8.190 nan 0.000 0.453 48 G N -0.051 108.742 108.800 -0.011 0.000 2.442 48 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 48 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 48 G C 1.473 176.377 174.900 0.006 0.000 1.141 48 G CA 1.021 46.122 45.100 0.001 0.000 0.763 48 G HN 0.389 nan 8.290 nan 0.000 0.554 49 I N 0.890 121.466 120.570 0.010 0.000 2.133 49 I HA -0.032 4.138 4.170 -0.000 0.000 0.238 49 I C 2.751 178.896 176.117 0.047 0.000 1.074 49 I CA 0.538 61.867 61.300 0.049 0.000 1.342 49 I CB -0.773 37.249 38.000 0.038 0.000 1.053 49 I HN 0.083 nan 8.210 nan 0.000 0.404 50 L N -0.771 120.426 121.223 -0.044 0.000 2.349 50 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 50 L C 1.474 178.291 176.870 -0.089 0.000 1.130 50 L CA 0.618 55.391 54.840 -0.112 0.000 0.791 50 L CB -0.315 41.644 42.059 -0.166 0.000 0.918 50 L HN 0.073 nan 8.230 nan 0.000 0.444 51 V N -0.778 119.097 119.914 -0.064 0.000 3.199 51 V HA 0.262 4.381 4.120 -0.000 0.000 0.331 51 V C 0.935 177.012 176.094 -0.028 0.000 1.446 51 V CA -0.105 62.135 62.300 -0.101 0.000 1.120 51 V CB 0.685 32.383 31.823 -0.209 0.000 1.051 51 V HN 0.297 nan 8.190 nan 0.000 0.495 52 G N -0.055 108.757 108.800 0.021 0.000 2.491 52 G HA2 0.177 4.137 3.960 -0.000 0.000 0.242 52 G HA3 0.177 4.137 3.960 -0.000 0.000 0.242 52 G C 0.839 175.740 174.900 0.002 0.000 1.266 52 G CA -0.106 45.003 45.100 0.016 0.000 0.844 52 G HN 0.125 nan 8.290 nan 0.000 0.571 53 K N 0.509 120.899 120.400 -0.015 0.000 2.148 53 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 53 K C 0.518 177.081 176.600 -0.061 0.000 1.050 53 K CA 0.639 56.912 56.287 -0.025 0.000 0.942 53 K CB -0.120 32.369 32.500 -0.017 0.000 0.724 53 K HN 0.606 nan 8.250 nan 0.000 0.446 54 D N 0.634 120.977 120.400 -0.095 0.000 2.344 54 D HA 0.017 4.657 4.640 -0.000 0.000 0.253 54 D C 0.270 176.363 176.300 -0.344 0.000 1.255 54 D CA 0.038 53.933 54.000 -0.175 0.000 0.894 54 D CB 0.608 41.306 40.800 -0.171 0.000 1.067 54 D HN -0.109 nan 8.370 nan 0.000 0.492 55 R N 2.094 122.400 120.500 -0.324 0.000 2.449 55 R HA 0.250 4.590 4.340 -0.000 0.000 0.262 55 R C 0.318 176.194 176.300 -0.707 0.000 1.006 55 R CA 0.163 55.980 56.100 -0.472 0.000 1.104 55 R CB 0.234 30.486 30.300 -0.080 0.000 1.206 55 R HN 0.333 nan 8.270 nan 0.000 0.538 56 S N -2.706 112.577 115.700 -0.696 0.000 3.019 56 S HA 0.048 4.518 4.470 -0.000 0.000 0.258 56 S C 1.252 175.623 174.600 -0.382 0.000 1.082 56 S CA -0.166 57.830 58.200 -0.339 0.000 0.836 56 S CB 0.724 63.892 63.200 -0.054 0.000 0.834 56 S HN 0.176 nan 8.310 nan 0.000 0.457 57 S N 2.950 118.418 115.700 -0.386 0.000 2.507 57 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 57 S C 1.352 175.858 174.600 -0.155 0.000 0.988 57 S CA 0.791 58.880 58.200 -0.184 0.000 0.944 57 S CB -0.629 62.489 63.200 -0.137 0.000 0.762 57 S HN 0.669 nan 8.310 nan 0.000 0.526 58 F N -0.395 119.395 119.950 -0.267 0.000 2.641 58 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 58 F C 1.217 176.823 175.800 -0.324 0.000 1.146 58 F CA -0.527 57.283 58.000 -0.316 0.000 1.464 58 F CB -1.405 37.355 39.000 -0.400 0.000 1.101 58 F HN 0.063 nan 8.300 nan 0.000 0.585 59 F N 0.125 120.214 119.950 0.230 0.000 2.367 59 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 59 F C 2.165 178.011 175.800 0.077 0.000 1.094 59 F CA 0.278 58.368 58.000 0.149 0.000 1.409 59 F CB -0.754 38.308 39.000 0.104 0.000 1.064 59 F HN -0.073 nan 8.300 nan 0.000 0.528 60 V N -0.722 119.320 119.914 0.214 0.000 2.490 60 V HA -0.064 4.056 4.120 -0.000 0.000 0.238 60 V C 1.988 178.134 176.094 0.086 0.000 1.056 60 V CA 1.011 63.386 62.300 0.124 0.000 1.075 60 V CB -0.481 31.395 31.823 0.088 0.000 0.746 60 V HN 0.130 nan 8.190 nan 0.000 0.479 61 N N 0.401 119.141 118.700 0.068 0.000 2.244 61 N HA 0.087 4.827 4.740 -0.000 0.000 0.183 61 N C 1.047 176.587 175.510 0.049 0.000 1.016 61 N CA 1.235 54.314 53.050 0.047 0.000 0.866 61 N CB -0.194 38.311 38.487 0.030 0.000 0.980 61 N HN 0.600 nan 8.380 nan 0.000 0.430 62 G N -0.164 108.674 108.800 0.063 0.000 2.796 62 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.571 62 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.571 62 G C -1.036 173.887 174.900 0.039 0.000 1.370 62 G CA -0.135 44.994 45.100 0.048 0.000 0.856 62 G HN 0.459 nan 8.290 nan 0.000 0.538 63 L N -3.060 118.169 121.223 0.011 0.000 2.409 63 L HA 1.015 5.355 4.340 -0.000 0.000 0.255 63 L C 0.311 177.180 176.870 -0.000 0.000 1.027 63 L CA -0.255 54.584 54.840 -0.002 0.000 0.834 63 L CB 1.714 43.744 42.059 -0.048 0.000 1.426 63 L HN 1.448 nan 8.230 nan 0.000 0.411 64 T N -0.149 114.408 114.554 0.005 0.000 2.887 64 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 64 T C -0.963 173.752 174.700 0.025 0.000 1.021 64 T CA -0.533 61.580 62.100 0.022 0.000 1.000 64 T CB 1.819 70.702 68.868 0.024 0.000 1.034 64 T HN 0.603 nan 8.240 nan 0.000 0.467 65 L N 2.049 123.310 121.223 0.063 0.000 2.446 65 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 65 L C 0.716 177.678 176.870 0.152 0.000 0.975 65 L CA 1.166 56.065 54.840 0.099 0.000 0.848 65 L CB 0.740 42.876 42.059 0.128 0.000 1.225 65 L HN 1.311 nan 8.230 nan 0.000 0.410 66 G N 3.656 112.527 108.800 0.118 0.000 2.509 66 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.256 66 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.256 66 G C 0.562 175.493 174.900 0.050 0.000 1.152 66 G CA 0.140 45.292 45.100 0.087 0.000 0.951 66 G HN 1.201 nan 8.290 nan 0.000 0.559 67 G N -0.127 108.693 108.800 0.035 0.000 3.324 67 G HA2 0.462 4.422 3.960 -0.000 0.000 0.251 67 G HA3 0.462 4.422 3.960 -0.000 0.000 0.251 67 G C 0.574 175.493 174.900 0.032 0.000 1.072 67 G CA 1.203 46.320 45.100 0.028 0.000 0.787 67 G HN 0.840 nan 8.290 nan 0.000 0.537 68 Q N 2.069 121.894 119.800 0.042 0.000 2.255 68 Q HA 0.177 4.517 4.340 -0.000 0.000 0.280 68 Q C 0.143 176.175 176.000 0.053 0.000 1.068 68 Q CA 0.355 56.188 55.803 0.050 0.000 0.911 68 Q CB 0.234 29.011 28.738 0.065 0.000 1.157 68 Q HN 0.235 nan 8.270 nan 0.000 0.380 69 K N 3.189 123.615 120.400 0.044 0.000 2.218 69 K HA 0.436 4.756 4.320 -0.000 0.000 0.276 69 K C -0.920 175.704 176.600 0.041 0.000 1.022 69 K CA -0.545 55.764 56.287 0.036 0.000 0.946 69 K CB 0.895 33.413 32.500 0.029 0.000 1.000 69 K HN 0.560 nan 8.250 nan 0.000 0.468 70 C N 1.534 120.852 119.300 0.030 0.000 2.608 70 C HA 0.272 4.732 4.460 -0.000 0.000 0.325 70 C C -0.087 174.911 174.990 0.013 0.000 1.147 70 C CA -0.992 58.042 59.018 0.026 0.000 1.359 70 C CB 1.629 29.381 27.740 0.021 0.000 1.912 70 C HN 0.786 nan 8.230 nan 0.000 0.466 71 S N 1.612 117.326 115.700 0.024 0.000 2.523 71 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 71 S C 0.017 174.636 174.600 0.032 0.000 1.281 71 S CA -0.538 57.688 58.200 0.043 0.000 1.050 71 S CB 0.683 63.919 63.200 0.059 0.000 0.937 71 S HN 0.538 nan 8.310 nan 0.000 0.492 72 V N 4.962 124.904 119.914 0.047 0.000 2.508 72 V HA 0.175 4.295 4.120 -0.000 0.000 0.281 72 V C 1.042 177.256 176.094 0.200 0.000 1.041 72 V CA 0.014 62.333 62.300 0.032 0.000 1.016 72 V CB 0.085 31.809 31.823 -0.164 0.000 0.984 72 V HN 0.858 nan 8.190 nan 0.000 0.478 73 I N 3.395 124.034 120.570 0.115 0.000 2.731 73 I HA 0.192 4.361 4.170 -0.000 0.000 0.235 73 I C 1.089 177.282 176.117 0.127 0.000 1.064 73 I CA 0.460 61.819 61.300 0.099 0.000 1.439 73 I CB 0.113 38.134 38.000 0.035 0.000 1.255 73 I HN 0.492 nan 8.210 nan 0.000 0.446 74 R N 1.235 121.788 120.500 0.089 0.000 2.637 74 R HA 0.362 4.702 4.340 -0.000 0.000 0.291 74 R C -1.336 175.029 176.300 0.109 0.000 0.963 74 R CA -0.568 55.587 56.100 0.091 0.000 0.901 74 R CB 1.854 32.172 30.300 0.029 0.000 1.160 74 R HN 0.077 nan 8.270 nan 0.000 0.457 75 D N 0.274 120.778 120.400 0.173 0.000 2.469 75 D HA 0.203 4.843 4.640 -0.000 0.000 0.251 75 D C -0.899 175.456 176.300 0.091 0.000 1.173 75 D CA -0.424 53.645 54.000 0.116 0.000 0.882 75 D CB 1.342 42.271 40.800 0.215 0.000 1.129 75 D HN 0.327 nan 8.370 nan 0.000 0.549 76 S N 4.149 119.862 115.700 0.022 0.000 2.835 76 S HA 0.106 4.576 4.470 -0.000 0.000 0.248 76 S C 1.316 175.889 174.600 -0.044 0.000 1.070 76 S CA -0.526 57.666 58.200 -0.014 0.000 1.090 76 S CB 0.166 63.340 63.200 -0.043 0.000 0.978 76 S HN 0.582 nan 8.310 nan 0.000 0.510 77 L N 0.730 121.943 121.223 -0.015 0.000 2.017 77 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 77 L C 1.230 178.099 176.870 -0.002 0.000 1.073 77 L CA 1.639 56.473 54.840 -0.009 0.000 0.745 77 L CB -0.199 41.832 42.059 -0.046 0.000 0.894 77 L HN 0.409 nan 8.230 nan 0.000 0.432 78 L N -0.457 120.759 121.223 -0.011 0.000 2.599 78 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 78 L C 0.498 177.339 176.870 -0.048 0.000 1.141 78 L CA 0.540 55.377 54.840 -0.006 0.000 0.877 78 L CB -0.522 41.541 42.059 0.005 0.000 1.009 78 L HN 0.203 nan 8.230 nan 0.000 0.447 79 Q N -0.166 119.558 119.800 -0.128 0.000 2.278 79 Q HA 0.190 4.530 4.340 -0.000 0.000 0.257 79 Q C -0.462 175.301 176.000 -0.395 0.000 0.928 79 Q CA -0.304 55.392 55.803 -0.178 0.000 0.932 79 Q CB 1.040 29.700 28.738 -0.129 0.000 1.221 79 Q HN -0.018 nan 8.270 nan 0.000 0.434 80 D N 1.258 121.486 120.400 -0.287 0.000 2.455 80 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 80 D C 0.930 177.014 176.300 -0.359 0.000 1.138 80 D CA 1.690 55.494 54.000 -0.327 0.000 0.877 80 D CB 0.518 41.275 40.800 -0.071 0.000 1.187 80 D HN 0.697 nan 8.370 nan 0.000 0.451 81 G N 3.129 111.663 108.800 -0.444 0.000 2.175 81 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.265 81 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.265 81 G C 0.898 175.659 174.900 -0.233 0.000 0.979 81 G CA 0.902 45.920 45.100 -0.137 0.000 0.663 81 G HN 0.605 nan 8.290 nan 0.000 0.533 82 E N -1.728 118.145 120.200 -0.546 0.000 2.182 82 E HA 0.377 4.727 4.350 -0.000 0.000 0.195 82 E C 1.272 177.729 176.600 -0.238 0.000 0.933 82 E CA 0.107 56.315 56.400 -0.320 0.000 0.940 82 E CB 0.145 29.694 29.700 -0.253 0.000 0.945 82 E HN 0.459 nan 8.360 nan 0.000 0.477 83 F N 0.495 120.497 119.950 0.088 0.000 2.890 83 F HA -0.260 4.267 4.527 -0.000 0.000 0.346 83 F C 0.676 176.515 175.800 0.065 0.000 0.660 83 F CA 1.228 59.280 58.000 0.086 0.000 1.091 83 F CB -2.479 36.609 39.000 0.146 0.000 1.535 83 F HN 0.063 nan 8.300 nan 0.000 0.314 84 T N -1.591 113.030 114.554 0.111 0.000 2.918 84 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 84 T C -0.342 174.362 174.700 0.006 0.000 1.026 84 T CA -0.694 61.453 62.100 0.079 0.000 1.031 84 T CB 2.741 71.652 68.868 0.073 0.000 1.046 84 T HN 0.309 nan 8.240 nan 0.000 0.479 85 M N 1.829 121.415 119.600 -0.023 0.000 2.393 85 M HA 0.520 5.000 4.480 -0.000 0.000 0.299 85 M C -2.132 174.134 176.300 -0.056 0.000 1.103 85 M CA -0.490 54.771 55.300 -0.065 0.000 0.910 85 M CB 1.972 34.482 32.600 -0.148 0.000 1.659 85 M HN 0.753 nan 8.290 nan 0.000 0.445 86 D N 3.998 124.371 120.400 -0.044 0.000 2.498 86 D HA 0.726 5.366 4.640 -0.000 0.000 0.247 86 D C -1.424 174.855 176.300 -0.034 0.000 1.070 86 D CA -0.149 53.832 54.000 -0.032 0.000 0.842 86 D CB 2.205 42.992 40.800 -0.023 0.000 1.361 86 D HN 0.412 nan 8.370 nan 0.000 0.484 87 L N 1.138 122.347 121.223 -0.024 0.000 2.376 87 L HA 0.689 5.029 4.340 -0.000 0.000 0.258 87 L C -0.642 176.238 176.870 0.017 0.000 1.013 87 L CA -0.954 53.878 54.840 -0.015 0.000 0.822 87 L CB 2.052 44.091 42.059 -0.034 0.000 1.388 87 L HN 0.189 nan 8.230 nan 0.000 0.413 88 R N -0.467 120.047 120.500 0.022 0.000 2.686 88 R HA 0.681 5.021 4.340 -0.000 0.000 0.283 88 R C -1.188 175.133 176.300 0.034 0.000 0.978 88 R CA -0.281 55.836 56.100 0.028 0.000 0.897 88 R CB 2.116 32.420 30.300 0.006 0.000 1.192 88 R HN 0.651 nan 8.270 nan 0.000 0.457 89 T N 4.386 118.967 114.554 0.045 0.000 2.869 89 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 89 T C -0.637 174.070 174.700 0.011 0.000 0.987 89 T CA -0.463 61.670 62.100 0.055 0.000 1.109 89 T CB 0.546 69.491 68.868 0.128 0.000 0.932 89 T HN 0.285 nan 8.240 nan 0.000 0.518 90 K N 2.621 123.032 120.400 0.019 0.000 2.143 90 K HA 0.490 4.810 4.320 -0.000 0.000 0.272 90 K C 0.245 176.845 176.600 0.000 0.000 1.001 90 K CA -0.565 55.725 56.287 0.005 0.000 0.915 90 K CB 1.334 33.843 32.500 0.014 0.000 1.047 90 K HN 0.705 nan 8.250 nan 0.000 0.458 91 S N 0.115 115.806 115.700 -0.014 0.000 2.704 91 S HA 0.697 5.167 4.470 -0.000 0.000 0.305 91 S C -0.202 174.396 174.600 -0.004 0.000 1.107 91 S CA -0.704 57.489 58.200 -0.013 0.000 0.993 91 S CB 1.478 64.655 63.200 -0.038 0.000 1.110 91 S HN 0.609 nan 8.310 nan 0.000 0.534 92 T N -3.277 111.277 114.554 0.000 0.000 2.933 92 T HA 0.687 5.037 4.350 -0.000 0.000 0.305 92 T C 0.605 175.306 174.700 0.002 0.000 1.092 92 T CA -0.262 61.840 62.100 0.002 0.000 1.008 92 T CB 0.830 69.703 68.868 0.007 0.000 1.102 92 T HN 2.169 nan 8.240 nan 0.000 0.469 93 G N 0.647 109.447 108.800 0.000 0.000 2.221 93 G HA2 0.179 4.139 3.960 -0.000 0.000 0.265 93 G HA3 0.179 4.139 3.960 -0.000 0.000 0.265 93 G C 1.257 176.156 174.900 -0.001 0.000 1.041 93 G CA 0.698 45.799 45.100 0.001 0.000 0.807 93 G HN 2.511 nan 8.290 nan 0.000 0.502 94 G N -1.665 107.131 108.800 -0.007 0.000 2.189 94 G HA2 0.114 4.074 3.960 -0.000 0.000 0.267 94 G HA3 0.114 4.074 3.960 -0.000 0.000 0.267 94 G C 1.104 175.993 174.900 -0.017 0.000 0.975 94 G CA 1.289 46.381 45.100 -0.012 0.000 0.644 94 G HN 2.371 nan 8.290 nan 0.000 0.537 95 A N 0.574 123.388 122.820 -0.011 0.000 2.448 95 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 95 A C -0.829 176.720 177.584 -0.059 0.000 1.080 95 A CA -0.009 52.024 52.037 -0.007 0.000 0.779 95 A CB -0.054 18.959 19.000 0.021 0.000 1.026 95 A HN 0.279 nan 8.150 nan 0.000 0.499 96 P HA 0.258 nan 4.420 nan 0.000 0.271 96 P C 0.121 177.074 177.300 -0.578 0.000 1.233 96 P CA 0.168 63.101 63.100 -0.278 0.000 0.789 96 P CB 0.520 32.104 31.700 -0.194 0.000 0.951 97 T N -1.969 112.164 114.554 -0.701 0.000 2.927 97 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 97 T C -0.973 173.079 174.700 -1.080 0.000 1.040 97 T CA -0.585 61.058 62.100 -0.761 0.000 1.010 97 T CB 0.788 69.482 68.868 -0.290 0.000 1.177 97 T HN 0.069 nan 8.240 nan 0.000 0.546 98 F N 0.135 120.092 119.950 0.012 0.000 2.574 98 F HA 0.477 5.003 4.527 -0.000 0.000 0.313 98 F C -0.167 175.645 175.800 0.019 0.000 1.130 98 F CA -1.227 56.782 58.000 0.015 0.000 0.936 98 F CB 1.634 40.641 39.000 0.012 0.000 1.219 98 F HN 0.527 nan 8.300 nan 0.000 0.445 99 N N 2.542 121.345 118.700 0.171 0.000 2.503 99 N HA 0.634 5.374 4.740 -0.000 0.000 0.267 99 N C -1.025 174.560 175.510 0.126 0.000 1.214 99 N CA -0.036 53.074 53.050 0.100 0.000 0.959 99 N CB 0.825 39.332 38.487 0.033 0.000 1.142 99 N HN 0.433 nan 8.380 nan 0.000 0.455 100 I N 0.322 120.946 120.570 0.090 0.000 2.619 100 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 100 I C -0.596 175.536 176.117 0.026 0.000 1.100 100 I CA -0.603 60.753 61.300 0.094 0.000 1.043 100 I CB 2.258 40.326 38.000 0.114 0.000 1.239 100 I HN 0.337 nan 8.210 nan 0.000 0.420 101 T N 4.804 119.366 114.554 0.013 0.000 2.887 101 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 101 T C -0.593 174.078 174.700 -0.049 0.000 1.021 101 T CA -0.525 61.570 62.100 -0.009 0.000 1.000 101 T CB 2.390 71.274 68.868 0.027 0.000 1.034 101 T HN 0.211 nan 8.240 nan 0.000 0.467 102 V N 2.385 122.259 119.914 -0.068 0.000 2.656 102 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 102 V C -0.310 175.764 176.094 -0.034 0.000 1.051 102 V CA -0.803 61.432 62.300 -0.109 0.000 0.893 102 V CB 2.204 33.925 31.823 -0.171 0.000 0.999 102 V HN 1.013 nan 8.190 nan 0.000 0.426 103 T N 4.909 119.450 114.554 -0.022 0.000 2.841 103 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 103 T C -0.475 174.227 174.700 0.002 0.000 0.991 103 T CA -0.346 61.788 62.100 0.057 0.000 0.966 103 T CB 1.530 70.447 68.868 0.081 0.000 0.962 103 T HN 0.716 nan 8.240 nan 0.000 0.438 104 M N 3.998 123.630 119.600 0.054 0.000 2.157 104 M HA 0.526 5.005 4.480 -0.000 0.000 0.354 104 M C 0.430 176.681 176.300 -0.082 0.000 1.170 104 M CA -0.022 55.269 55.300 -0.014 0.000 1.060 104 M CB 0.775 33.377 32.600 0.003 0.000 1.615 104 M HN 0.811 nan 8.290 nan 0.000 0.460 105 T N 1.883 116.388 114.554 -0.082 0.000 2.797 105 T HA 0.730 5.080 4.350 -0.000 0.000 0.267 105 T C 1.052 175.715 174.700 -0.061 0.000 0.986 105 T CA -0.239 61.736 62.100 -0.208 0.000 0.999 105 T CB 0.418 69.209 68.868 -0.129 0.000 1.508 105 T HN 0.718 nan 8.240 nan 0.000 0.595 106 A N 0.742 123.521 122.820 -0.069 0.000 1.902 106 A HA 0.015 4.334 4.320 -0.000 0.000 0.217 106 A C 2.095 179.699 177.584 0.034 0.000 1.181 106 A CA 1.617 53.655 52.037 0.002 0.000 0.623 106 A CB -0.707 18.274 19.000 -0.032 0.000 0.818 106 A HN 0.839 nan 8.150 nan 0.000 0.443 107 K N -2.778 117.605 120.400 -0.028 0.000 2.544 107 K HA 0.163 4.483 4.320 -0.000 0.000 0.213 107 K C -0.178 176.207 176.600 -0.359 0.000 1.392 107 K CA 0.220 56.353 56.287 -0.256 0.000 0.980 107 K CB 0.865 33.347 32.500 -0.030 0.000 1.177 107 K HN 0.232 nan 8.250 nan 0.000 0.570 108 T N 1.269 115.730 114.554 -0.155 0.000 2.945 108 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 108 T C -1.322 173.317 174.700 -0.101 0.000 1.025 108 T CA -0.464 61.449 62.100 -0.312 0.000 1.039 108 T CB 1.446 70.104 68.868 -0.350 0.000 1.068 108 T HN -0.144 nan 8.240 nan 0.000 0.497 109 L N 2.727 123.828 121.223 -0.202 0.000 2.342 109 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 109 L C -0.938 175.806 176.870 -0.211 0.000 0.997 109 L CA -0.444 54.302 54.840 -0.157 0.000 0.838 109 L CB 1.465 43.433 42.059 -0.151 0.000 1.224 109 L HN 0.400 nan 8.230 nan 0.000 0.416 110 V N 5.973 125.791 119.914 -0.159 0.000 2.394 110 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 110 V C -0.220 175.790 176.094 -0.139 0.000 1.031 110 V CA -0.471 61.750 62.300 -0.132 0.000 0.881 110 V CB 1.441 33.226 31.823 -0.062 0.000 0.982 110 V HN 0.494 nan 8.190 nan 0.000 0.451 111 L N 5.799 126.908 121.223 -0.189 0.000 2.323 111 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 111 L C -0.612 176.211 176.870 -0.080 0.000 1.012 111 L CA -0.575 54.095 54.840 -0.283 0.000 0.820 111 L CB 1.994 43.607 42.059 -0.743 0.000 1.334 111 L HN 0.415 nan 8.230 nan 0.000 0.427 112 L N 2.501 123.757 121.223 0.055 0.000 2.666 112 L HA 0.472 4.812 4.340 -0.000 0.000 0.259 112 L C -1.975 175.023 176.870 0.213 0.000 0.919 112 L CA -0.182 54.766 54.840 0.180 0.000 0.927 112 L CB 2.089 44.207 42.059 0.099 0.000 1.423 112 L HN 0.804 nan 8.230 nan 0.000 0.426 113 M N 3.059 122.796 119.600 0.228 0.000 2.311 113 M HA 0.587 5.067 4.480 -0.000 0.000 0.325 113 M C 0.285 176.622 176.300 0.061 0.000 1.061 113 M CA -0.379 55.014 55.300 0.155 0.000 0.957 113 M CB 1.808 34.451 32.600 0.072 0.000 1.646 113 M HN 0.822 nan 8.290 nan 0.000 0.434 114 G N 3.378 112.240 108.800 0.103 0.000 2.562 114 G HA2 0.319 4.279 3.960 -0.000 0.000 0.275 114 G HA3 0.319 4.279 3.960 -0.000 0.000 0.275 114 G C -0.811 174.134 174.900 0.075 0.000 1.196 114 G CA -0.544 44.615 45.100 0.099 0.000 0.908 114 G HN 0.715 nan 8.290 nan 0.000 0.524 115 K N -0.300 120.146 120.400 0.076 0.000 2.120 115 K HA 0.159 4.479 4.320 -0.000 0.000 0.245 115 K C 0.769 177.574 176.600 0.341 0.000 1.024 115 K CA -0.346 55.986 56.287 0.075 0.000 0.906 115 K CB 0.668 33.200 32.500 0.053 0.000 1.051 115 K HN 0.595 nan 8.250 nan 0.000 0.491 116 E N 0.614 121.143 120.200 0.548 0.000 2.452 116 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 116 E C 0.310 177.016 176.600 0.176 0.000 0.987 116 E CA 1.121 57.756 56.400 0.391 0.000 0.926 116 E CB 0.140 30.034 29.700 0.324 0.000 0.934 116 E HN 0.765 nan 8.360 nan 0.000 0.452 117 G N 2.854 111.719 108.800 0.107 0.000 2.199 117 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 117 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 117 G C 0.165 175.125 174.900 0.101 0.000 0.982 117 G CA 0.140 45.289 45.100 0.081 0.000 0.632 117 G HN 0.527 nan 8.290 nan 0.000 0.529 118 V N 1.243 121.231 119.914 0.124 0.000 2.607 118 V HA 0.535 4.655 4.120 -0.000 0.000 0.289 118 V C 0.653 176.831 176.094 0.140 0.000 1.053 118 V CA -0.375 62.000 62.300 0.125 0.000 0.996 118 V CB 1.491 33.381 31.823 0.112 0.000 0.995 118 V HN 0.501 nan 8.190 nan 0.000 0.476 119 H N 2.682 121.782 119.070 0.051 0.000 2.502 119 H HA 0.409 4.965 4.556 -0.000 0.000 0.327 119 H C 1.286 176.642 175.328 0.046 0.000 1.099 119 H CA 0.387 56.460 56.048 0.041 0.000 1.323 119 H CB 1.586 31.366 29.762 0.030 0.000 1.450 119 H HN 0.678 nan 8.280 nan 0.000 0.502 120 G N 3.111 111.605 108.800 -0.509 0.000 2.661 120 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.224 120 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.224 120 G C 1.607 176.349 174.900 -0.265 0.000 1.114 120 G CA 0.998 45.878 45.100 -0.366 0.000 0.751 120 G HN 0.791 nan 8.290 nan 0.000 0.609 121 G N 0.115 108.728 108.800 -0.312 0.000 2.422 121 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 121 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 121 G C 1.701 176.644 174.900 0.071 0.000 1.140 121 G CA 1.386 46.492 45.100 0.010 0.000 0.775 121 G HN 0.471 nan 8.290 nan 0.000 0.545 122 M N 0.761 120.421 119.600 0.100 0.000 2.175 122 M HA 0.087 4.567 4.480 -0.000 0.000 0.264 122 M C 2.029 178.373 176.300 0.074 0.000 1.063 122 M CA 1.140 56.496 55.300 0.093 0.000 1.119 122 M CB -0.275 32.385 32.600 0.101 0.000 1.377 122 M HN 0.084 nan 8.290 nan 0.000 0.415 123 I N 0.364 120.966 120.570 0.054 0.000 2.286 123 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 123 I C 2.419 178.574 176.117 0.064 0.000 1.104 123 I CA 1.222 62.556 61.300 0.058 0.000 1.397 123 I CB -2.127 35.900 38.000 0.046 0.000 1.072 123 I HN 0.505 nan 8.210 nan 0.000 0.417 124 N N 1.374 120.100 118.700 0.044 0.000 2.058 124 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 124 N C 1.912 177.485 175.510 0.105 0.000 1.037 124 N CA 1.294 54.378 53.050 0.057 0.000 0.848 124 N CB 0.031 38.525 38.487 0.012 0.000 1.021 124 N HN 0.186 nan 8.380 nan 0.000 0.422 125 K N 1.663 122.117 120.400 0.089 0.000 2.001 125 K HA -0.205 4.114 4.320 -0.000 0.000 0.214 125 K C 2.064 178.764 176.600 0.166 0.000 1.050 125 K CA 1.522 57.882 56.287 0.122 0.000 0.934 125 K CB -0.415 32.140 32.500 0.092 0.000 0.718 125 K HN 0.230 nan 8.250 nan 0.000 0.443 126 K N 0.400 120.876 120.400 0.126 0.000 2.009 126 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 126 K C 2.374 179.051 176.600 0.129 0.000 1.049 126 K CA 1.946 58.304 56.287 0.119 0.000 0.929 126 K CB -0.669 31.887 32.500 0.093 0.000 0.714 126 K HN 0.260 nan 8.250 nan 0.000 0.440 127 C N 0.261 119.636 119.300 0.125 0.000 2.422 127 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 127 C C 2.489 177.563 174.990 0.140 0.000 1.305 127 C CA 0.697 59.783 59.018 0.113 0.000 1.757 127 C CB -1.147 26.647 27.740 0.091 0.000 1.962 127 C HN 0.672 nan 8.230 nan 0.000 0.499 128 Y N 1.668 122.009 120.300 0.069 0.000 2.184 128 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 128 Y C 2.451 178.408 175.900 0.094 0.000 1.129 128 Y CA 2.116 60.267 58.100 0.084 0.000 1.144 128 Y CB -0.323 38.188 38.460 0.085 0.000 0.995 128 Y HN 0.296 nan 8.280 nan 0.000 0.513 129 E N -0.109 120.200 120.200 0.182 0.000 2.058 129 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 129 E C 2.181 178.818 176.600 0.062 0.000 0.997 129 E CA 1.588 58.049 56.400 0.102 0.000 0.801 129 E CB -0.687 29.098 29.700 0.142 0.000 0.746 129 E HN 0.513 nan 8.360 nan 0.000 0.450 130 M N 1.263 120.922 119.600 0.098 0.000 2.073 130 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 130 M C 2.115 178.493 176.300 0.129 0.000 1.070 130 M CA 2.108 57.495 55.300 0.145 0.000 1.103 130 M CB -0.641 32.050 32.600 0.150 0.000 1.321 130 M HN 0.058 nan 8.290 nan 0.000 0.405 131 A N -1.401 121.429 122.820 0.018 0.000 2.070 131 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 131 A C 2.245 179.765 177.584 -0.107 0.000 1.159 131 A CA 2.044 54.049 52.037 -0.053 0.000 0.656 131 A CB -1.044 17.884 19.000 -0.120 0.000 0.800 131 A HN 0.616 nan 8.150 nan 0.000 0.453 132 S N -1.109 114.492 115.700 -0.165 0.000 2.368 132 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 132 S C 1.900 176.510 174.600 0.017 0.000 1.030 132 S CA 1.247 59.351 58.200 -0.161 0.000 0.999 132 S CB -0.462 62.644 63.200 -0.156 0.000 0.844 132 S HN 0.780 nan 8.310 nan 0.000 0.459 133 H N 0.432 119.508 119.070 0.011 0.000 2.567 133 H HA 0.150 4.706 4.556 -0.000 0.000 0.276 133 H C 1.343 176.760 175.328 0.150 0.000 1.016 133 H CA 0.430 56.536 56.048 0.098 0.000 1.186 133 H CB -0.092 29.760 29.762 0.150 0.000 1.351 133 H HN 0.200 nan 8.280 nan 0.000 0.605 134 L N 0.423 121.792 121.223 0.244 0.000 2.262 134 L HA 0.044 4.384 4.340 -0.000 0.000 0.197 134 L C 2.684 179.648 176.870 0.157 0.000 1.073 134 L CA 1.010 55.989 54.840 0.232 0.000 0.800 134 L CB -0.671 41.466 42.059 0.130 0.000 0.987 134 L HN 0.269 nan 8.230 nan 0.000 0.470 135 R N 1.273 121.785 120.500 0.021 0.000 2.105 135 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 135 R C 0.673 176.958 176.300 -0.025 0.000 1.135 135 R CA 0.985 57.051 56.100 -0.058 0.000 0.967 135 R CB -0.940 29.250 30.300 -0.184 0.000 0.861 135 R HN 0.361 nan 8.270 nan 0.000 0.442 136 R N 0.888 121.393 120.500 0.009 0.000 3.701 136 R HA 0.270 4.610 4.340 -0.000 0.000 0.210 136 R C 0.176 176.512 176.300 0.060 0.000 1.598 136 R CA 0.117 56.222 56.100 0.008 0.000 1.427 136 R CB 0.665 30.955 30.300 -0.016 0.000 1.339 136 R HN 0.095 nan 8.270 nan 0.000 0.720 137 S N 0.736 116.456 115.700 0.034 0.000 2.436 137 S HA -0.028 4.442 4.470 -0.000 0.000 0.207 137 S C -0.689 173.768 174.600 -0.239 0.000 0.847 137 S CA -0.340 57.879 58.200 0.032 0.000 1.623 137 S CB -0.081 63.287 63.200 0.280 0.000 1.267 137 S HN 0.580 nan 8.310 nan 0.000 0.591 138 Q N 0.318 119.976 119.800 -0.237 0.000 2.454 138 Q HA -0.134 4.206 4.340 -0.000 0.000 0.341 138 Q C -1.243 174.289 176.000 -0.780 0.000 1.437 138 Q CA 1.344 56.925 55.803 -0.370 0.000 0.935 138 Q CB -1.603 26.935 28.738 -0.332 0.000 1.164 138 Q HN 0.694 nan 8.270 nan 0.000 0.373 139 Y N 0.000 120.343 120.300 0.072 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 139 Y CB 0.000 38.614 38.460 0.257 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758