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 1gxz_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEEVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.133 177.300 -0.279 0.000 1.155 4 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 4 P CB 0.000 31.513 31.700 -0.312 0.000 0.726 5 L N 1.723 122.663 121.223 -0.471 0.000 2.322 5 L HA 0.618 4.964 4.340 0.010 0.000 0.269 5 L C 0.361 177.133 176.870 -0.162 0.000 1.012 5 L CA -1.179 53.430 54.840 -0.385 0.000 0.815 5 L CB 1.333 42.975 42.059 -0.696 0.000 1.295 5 L HN 0.284 nan 8.230 nan 0.000 0.438 6 M N 2.472 122.109 119.600 0.061 0.000 2.314 6 M HA 0.353 4.839 4.480 0.010 0.000 0.342 6 M C -0.496 176.035 176.300 0.386 0.000 1.171 6 M CA -0.319 55.108 55.300 0.211 0.000 1.098 6 M CB 1.328 34.018 32.600 0.149 0.000 1.559 6 M HN 0.402 nan 8.290 nan 0.000 0.459 7 L N 4.161 125.634 121.223 0.417 0.000 2.262 7 L HA 0.296 4.642 4.340 0.010 0.000 0.288 7 L C -0.693 176.355 176.870 0.297 0.000 1.035 7 L CA -0.079 55.000 54.840 0.398 0.000 0.820 7 L CB 0.454 42.778 42.059 0.441 0.000 1.204 7 L HN 0.813 nan 8.230 nan 0.000 0.424 8 D N 0.607 121.127 120.400 0.200 0.000 3.096 8 D HA 0.187 4.833 4.640 0.010 0.000 0.277 8 D C 0.637 176.995 176.300 0.096 0.000 1.256 8 D CA 0.138 54.230 54.000 0.152 0.000 1.044 8 D CB 0.685 41.556 40.800 0.119 0.000 1.318 8 D HN 0.265 nan 8.370 nan 0.000 0.622 9 T N -3.364 111.234 114.554 0.073 0.000 3.144 9 T HA 0.458 4.814 4.350 0.010 0.000 0.249 9 T C 1.062 175.786 174.700 0.041 0.000 1.089 9 T CA 0.323 62.448 62.100 0.041 0.000 0.989 9 T CB -0.864 68.021 68.868 0.028 0.000 0.992 9 T HN 1.273 nan 8.240 nan 0.000 0.540 10 A N 2.901 125.762 122.820 0.068 0.000 2.466 10 A HA -0.086 4.240 4.320 0.010 0.000 0.295 10 A C -0.288 177.344 177.584 0.079 0.000 1.465 10 A CA 0.587 52.676 52.037 0.087 0.000 0.744 10 A CB -1.801 17.251 19.000 0.087 0.000 1.098 10 A HN 0.567 nan 8.150 nan 0.000 0.402 11 P HA -0.129 nan 4.420 nan 0.000 0.225 11 P C 0.828 178.194 177.300 0.109 0.000 1.148 11 P CA 1.284 64.419 63.100 0.059 0.000 0.779 11 P CB 0.023 31.747 31.700 0.040 0.000 0.780 12 N N -0.217 118.568 118.700 0.142 0.000 2.325 12 N HA 0.098 4.844 4.740 0.010 0.000 0.182 12 N C 0.835 176.508 175.510 0.271 0.000 1.088 12 N CA 0.091 53.263 53.050 0.203 0.000 0.879 12 N CB -0.086 38.495 38.487 0.157 0.000 0.983 12 N HN 0.114 nan 8.380 nan 0.000 0.471 13 A N 0.915 123.862 122.820 0.212 0.000 2.425 13 A HA 0.226 4.552 4.320 0.010 0.000 0.249 13 A C -0.312 177.362 177.584 0.150 0.000 1.084 13 A CA -0.370 51.777 52.037 0.183 0.000 0.781 13 A CB -0.135 18.940 19.000 0.125 0.000 1.019 13 A HN 0.160 nan 8.150 nan 0.000 0.490 14 F N 2.759 122.561 119.950 -0.247 0.000 2.504 14 F HA 0.310 4.842 4.527 0.007 0.000 0.369 14 F C 0.417 176.030 175.800 -0.311 0.000 1.082 14 F CA -0.349 57.189 58.000 -0.770 0.000 1.216 14 F CB 0.870 38.984 39.000 -1.476 0.000 1.108 14 F HN 0.629 nan 8.300 nan 0.000 0.554 15 D N 2.319 122.354 120.400 -0.608 0.000 2.620 15 D HA 0.046 4.692 4.640 0.010 0.000 0.260 15 D C -0.263 175.772 176.300 -0.441 0.000 1.367 15 D CA -0.366 53.451 54.000 -0.304 0.000 0.805 15 D CB -0.858 39.883 40.800 -0.099 0.000 1.096 15 D HN 0.295 nan 8.370 nan 0.000 0.488 16 D N 1.319 121.139 120.400 -0.966 0.000 2.586 16 D HA -0.077 4.569 4.640 0.010 0.000 0.234 16 D C 0.573 176.461 176.300 -0.687 0.000 1.132 16 D CA 0.681 54.104 54.000 -0.962 0.000 0.860 16 D CB 1.008 40.930 40.800 -1.464 0.000 1.159 16 D HN 0.259 nan 8.370 nan 0.000 0.490 17 Q N 2.230 121.643 119.800 -0.646 0.000 2.247 17 Q HA 0.005 4.351 4.340 0.010 0.000 0.211 17 Q C -0.323 175.592 176.000 -0.142 0.000 0.861 17 Q CA -0.310 55.209 55.803 -0.473 0.000 0.949 17 Q CB 0.392 28.724 28.738 -0.677 0.000 1.115 17 Q HN 0.576 nan 8.270 nan 0.000 0.507 18 Y N 0.810 121.070 120.300 -0.065 0.000 3.078 18 Y HA -0.258 4.298 4.550 0.011 0.000 0.202 18 Y C -0.557 175.334 175.900 -0.015 0.000 1.322 18 Y CA 0.289 58.401 58.100 0.019 0.000 1.118 18 Y CB -2.403 36.165 38.460 0.180 0.000 1.343 18 Y HN 0.151 nan 8.280 nan 0.000 0.499 19 E N 0.652 120.844 120.200 -0.013 0.000 2.180 19 E HA 0.378 4.734 4.350 0.010 0.000 0.283 19 E C 1.284 177.885 176.600 0.002 0.000 1.061 19 E CA 0.456 56.843 56.400 -0.021 0.000 0.861 19 E CB 0.835 30.485 29.700 -0.082 0.000 1.056 19 E HN 0.627 nan 8.360 nan 0.000 0.407 20 G N 2.793 111.607 108.800 0.022 0.000 2.179 20 G HA2 -0.332 3.634 3.960 0.010 0.000 0.260 20 G HA3 -0.332 3.634 3.960 0.010 0.000 0.260 20 G C 0.696 175.614 174.900 0.030 0.000 0.977 20 G CA 0.243 45.353 45.100 0.018 0.000 0.641 20 G HN 0.731 nan 8.290 nan 0.000 0.533 21 c N -1.419 117.217 118.600 0.060 0.000 3.359 21 c HA 0.726 5.301 4.570 0.010 0.000 0.258 21 c C 2.006 176.124 174.090 0.047 0.000 1.840 21 c CA 0.270 56.628 56.329 0.048 0.000 1.746 21 c CB -0.659 41.884 42.510 0.054 0.000 3.306 21 c HN 0.254 nan 8.230 nan 0.000 0.485 22 V N 2.848 122.814 119.914 0.088 0.000 2.255 22 V HA -0.227 3.899 4.120 0.010 0.000 0.247 22 V C 2.530 178.647 176.094 0.039 0.000 1.051 22 V CA 2.709 65.080 62.300 0.118 0.000 1.018 22 V CB -0.420 31.486 31.823 0.138 0.000 0.641 22 V HN 0.656 nan 8.190 nan 0.000 0.445 23 N N 0.278 118.994 118.700 0.027 0.000 2.142 23 N HA -0.151 4.595 4.740 0.010 0.000 0.186 23 N C 1.786 177.268 175.510 -0.047 0.000 1.023 23 N CA 1.338 54.392 53.050 0.007 0.000 0.852 23 N CB -0.300 38.199 38.487 0.019 0.000 0.998 23 N HN 0.570 nan 8.380 nan 0.000 0.424 24 K N 0.330 120.696 120.400 -0.058 0.000 2.057 24 K HA 0.004 4.330 4.320 0.010 0.000 0.207 24 K C 1.931 178.424 176.600 -0.178 0.000 1.049 24 K CA 0.947 57.183 56.287 -0.084 0.000 0.931 24 K CB -0.053 32.415 32.500 -0.053 0.000 0.714 24 K HN 0.073 nan 8.250 nan 0.000 0.440 25 M N 1.153 120.571 119.600 -0.304 0.000 2.200 25 M HA -0.078 4.408 4.480 0.010 0.000 0.265 25 M C 1.883 177.783 176.300 -0.666 0.000 1.066 25 M CA 1.450 56.359 55.300 -0.653 0.000 1.127 25 M CB -0.641 31.183 32.600 -1.293 0.000 1.379 25 M HN 0.111 nan 8.290 nan 0.000 0.420 26 E N 0.238 120.209 120.200 -0.383 0.000 2.097 26 E HA -0.248 4.108 4.350 0.010 0.000 0.196 26 E C 1.882 178.395 176.600 -0.145 0.000 1.000 26 E CA 1.378 57.693 56.400 -0.141 0.000 0.804 26 E CB -0.245 29.469 29.700 0.023 0.000 0.740 26 E HN 0.631 nan 8.360 nan 0.000 0.454 27 E N 0.658 120.780 120.200 -0.130 0.000 2.107 27 E HA -0.137 4.219 4.350 0.010 0.000 0.191 27 E C 1.710 178.237 176.600 -0.121 0.000 0.982 27 E CA 0.922 57.268 56.400 -0.091 0.000 0.809 27 E CB 0.196 29.859 29.700 -0.062 0.000 0.756 27 E HN 0.081 nan 8.360 nan 0.000 0.459 28 K N -0.274 120.018 120.400 -0.181 0.000 2.284 28 K HA 0.141 4.467 4.320 0.010 0.000 0.198 28 K C 2.048 178.507 176.600 -0.234 0.000 1.048 28 K CA 0.510 56.692 56.287 -0.175 0.000 0.987 28 K CB 0.249 32.657 32.500 -0.153 0.000 0.800 28 K HN 0.058 nan 8.250 nan 0.000 0.486 29 A N 2.433 125.033 122.820 -0.365 0.000 1.940 29 A HA -0.101 4.225 4.320 0.010 0.000 0.219 29 A C -0.621 176.786 177.584 -0.294 0.000 1.176 29 A CA 1.293 53.059 52.037 -0.451 0.000 0.631 29 A CB -1.270 17.209 19.000 -0.868 0.000 0.814 29 A HN 0.128 nan 8.150 nan 0.000 0.446 30 P HA -0.134 nan 4.420 nan 0.000 0.215 30 P C 1.639 178.874 177.300 -0.108 0.000 1.153 30 P CA 0.847 63.881 63.100 -0.110 0.000 0.853 30 P CB -0.036 31.669 31.700 0.008 0.000 0.788 31 L N -1.125 120.028 121.223 -0.116 0.000 2.072 31 L HA -0.081 4.265 4.340 0.010 0.000 0.205 31 L C 2.123 178.893 176.870 -0.167 0.000 1.079 31 L CA 1.683 56.456 54.840 -0.112 0.000 0.752 31 L CB -1.208 40.800 42.059 -0.086 0.000 0.906 31 L HN -0.131 nan 8.230 nan 0.000 0.436 32 L N -1.247 119.858 121.223 -0.197 0.000 2.093 32 L HA -0.191 4.154 4.340 0.010 0.000 0.208 32 L C 2.468 179.141 176.870 -0.328 0.000 1.085 32 L CA 0.794 55.495 54.840 -0.231 0.000 0.755 32 L CB -0.651 41.275 42.059 -0.222 0.000 0.904 32 L HN 0.350 nan 8.230 nan 0.000 0.435 33 L N 0.117 121.108 121.223 -0.387 0.000 2.042 33 L HA -0.270 4.076 4.340 0.010 0.000 0.210 33 L C 2.583 178.840 176.870 -1.022 0.000 1.076 33 L CA 1.831 56.267 54.840 -0.674 0.000 0.749 33 L CB -0.634 41.072 42.059 -0.589 0.000 0.893 33 L HN 0.279 nan 8.230 nan 0.000 0.432 34 Q N -0.789 118.647 119.800 -0.606 0.000 2.124 34 Q HA -0.271 4.075 4.340 0.010 0.000 0.202 34 Q C 2.214 178.055 176.000 -0.266 0.000 0.977 34 Q CA 1.953 57.527 55.803 -0.381 0.000 0.850 34 Q CB -0.171 28.475 28.738 -0.154 0.000 0.901 34 Q HN 0.727 nan 8.270 nan 0.000 0.429 35 E N -0.115 119.930 120.200 -0.258 0.000 2.072 35 E HA -0.208 4.148 4.350 0.010 0.000 0.191 35 E C 1.320 177.793 176.600 -0.211 0.000 0.985 35 E CA 1.308 57.596 56.400 -0.186 0.000 0.801 35 E CB 0.065 29.665 29.700 -0.166 0.000 0.750 35 E HN 0.400 nan 8.360 nan 0.000 0.452 36 D N 0.087 120.303 120.400 -0.308 0.000 2.123 36 D HA -0.181 4.465 4.640 0.010 0.000 0.196 36 D C 1.744 177.952 176.300 -0.152 0.000 0.992 36 D CA 0.942 54.771 54.000 -0.286 0.000 0.833 36 D CB -0.322 40.257 40.800 -0.368 0.000 0.954 36 D HN 0.239 nan 8.370 nan 0.000 0.455 37 F N 0.992 120.818 119.950 -0.206 0.000 2.134 37 F HA -0.107 4.425 4.527 0.009 0.000 0.299 37 F C 2.259 177.961 175.800 -0.164 0.000 1.097 37 F CA 0.599 58.493 58.000 -0.176 0.000 1.264 37 F CB -1.391 37.526 39.000 -0.138 0.000 1.001 37 F HN -0.032 nan 8.300 nan 0.000 0.479 38 N N -0.251 118.472 118.700 0.040 0.000 2.289 38 N HA -0.156 4.590 4.740 0.010 0.000 0.184 38 N C 1.460 176.897 175.510 -0.122 0.000 1.016 38 N CA 1.109 54.136 53.050 -0.038 0.000 0.872 38 N CB -0.067 38.389 38.487 -0.052 0.000 0.973 38 N HN 0.025 nan 8.380 nan 0.000 0.433 39 M N -1.222 118.256 119.600 -0.204 0.000 2.382 39 M HA 0.209 4.695 4.480 0.010 0.000 0.247 39 M C 0.001 176.044 176.300 -0.428 0.000 1.104 39 M CA 0.283 55.337 55.300 -0.410 0.000 1.030 39 M CB -0.341 31.871 32.600 -0.646 0.000 1.424 39 M HN 0.019 nan 8.290 nan 0.000 0.486 40 N N 0.837 119.396 118.700 -0.235 0.000 2.707 40 N HA 0.413 5.159 4.740 0.010 0.000 0.249 40 N C 0.328 175.783 175.510 -0.093 0.000 1.299 40 N CA 0.131 53.073 53.050 -0.181 0.000 0.769 40 N CB 1.055 39.379 38.487 -0.272 0.000 1.236 40 N HN 0.044 nan 8.380 nan 0.000 0.524 41 A N 2.597 125.367 122.820 -0.083 0.000 1.940 41 A HA -0.134 4.192 4.320 0.010 0.000 0.219 41 A C 1.989 179.529 177.584 -0.072 0.000 1.176 41 A CA 1.317 53.310 52.037 -0.073 0.000 0.631 41 A CB -0.088 18.875 19.000 -0.061 0.000 0.814 41 A HN 0.596 nan 8.150 nan 0.000 0.446 42 K N -0.933 119.438 120.400 -0.048 0.000 2.057 42 K HA -0.118 4.207 4.320 0.010 0.000 0.207 42 K C 1.948 178.530 176.600 -0.029 0.000 1.049 42 K CA 1.363 57.633 56.287 -0.028 0.000 0.931 42 K CB -0.404 32.100 32.500 0.006 0.000 0.714 42 K HN 0.422 nan 8.250 nan 0.000 0.440 43 L N 2.119 123.325 121.223 -0.029 0.000 2.012 43 L HA -0.214 4.132 4.340 0.010 0.000 0.210 43 L C 2.194 179.030 176.870 -0.058 0.000 1.073 43 L CA 1.893 56.732 54.840 -0.001 0.000 0.748 43 L CB -0.460 41.581 42.059 -0.030 0.000 0.891 43 L HN 0.032 nan 8.230 nan 0.000 0.431 44 K N -1.009 119.253 120.400 -0.230 0.000 2.063 44 K HA -0.163 4.163 4.320 0.010 0.000 0.208 44 K C 1.886 178.286 176.600 -0.333 0.000 1.048 44 K CA 1.975 57.859 56.287 -0.671 0.000 0.928 44 K CB -0.153 32.018 32.500 -0.548 0.000 0.713 44 K HN 0.337 nan 8.250 nan 0.000 0.442 45 V N 1.076 120.895 119.914 -0.159 0.000 2.295 45 V HA -0.238 3.887 4.120 0.010 0.000 0.246 45 V C 2.418 178.497 176.094 -0.024 0.000 1.049 45 V CA 1.994 64.245 62.300 -0.081 0.000 1.024 45 V CB -0.694 31.094 31.823 -0.057 0.000 0.648 45 V HN 0.500 nan 8.190 nan 0.000 0.447 46 A N -0.659 122.164 122.820 0.006 0.000 1.933 46 A HA -0.265 4.061 4.320 0.010 0.000 0.218 46 A C 2.149 179.821 177.584 0.146 0.000 1.175 46 A CA 1.835 53.909 52.037 0.063 0.000 0.628 46 A CB -0.749 18.286 19.000 0.059 0.000 0.814 46 A HN 0.769 nan 8.150 nan 0.000 0.444 47 W N 0.918 122.194 121.300 -0.039 0.000 2.381 47 W HA -0.131 4.535 4.660 0.009 0.000 0.301 47 W C 1.750 178.272 176.519 0.004 0.000 1.205 47 W CA 1.776 59.142 57.345 0.036 0.000 1.285 47 W CB -0.230 29.259 29.460 0.048 0.000 1.133 47 W HN 0.560 nan 8.180 nan 0.000 0.521 48 E N 0.190 120.457 120.200 0.112 0.000 2.110 48 E HA -0.290 4.066 4.350 0.010 0.000 0.193 48 E C 1.993 178.601 176.600 0.012 0.000 0.988 48 E CA 1.660 58.085 56.400 0.042 0.000 0.804 48 E CB -0.445 29.256 29.700 0.003 0.000 0.745 48 E HN 0.397 nan 8.360 nan 0.000 0.458 49 E N 0.707 120.927 120.200 0.034 0.000 2.072 49 E HA -0.173 4.182 4.350 0.010 0.000 0.191 49 E C 2.055 178.741 176.600 0.143 0.000 0.985 49 E CA 0.952 57.398 56.400 0.077 0.000 0.801 49 E CB -0.058 29.681 29.700 0.065 0.000 0.750 49 E HN 0.214 nan 8.360 nan 0.000 0.452 50 A N 1.386 124.266 122.820 0.101 0.000 1.930 50 A HA -0.151 4.175 4.320 0.010 0.000 0.217 50 A C 2.147 179.661 177.584 -0.118 0.000 1.175 50 A CA 1.235 53.288 52.037 0.026 0.000 0.627 50 A CB -0.385 18.557 19.000 -0.096 0.000 0.815 50 A HN 0.040 nan 8.150 nan 0.000 0.443 51 K N 0.516 120.782 120.400 -0.222 0.000 2.063 51 K HA -0.124 4.202 4.320 0.010 0.000 0.208 51 K C 1.844 178.446 176.600 0.003 0.000 1.048 51 K CA 1.812 58.002 56.287 -0.162 0.000 0.928 51 K CB -0.323 32.084 32.500 -0.155 0.000 0.713 51 K HN 0.586 nan 8.250 nan 0.000 0.442 52 K N -0.014 120.392 120.400 0.009 0.000 2.057 52 K HA -0.160 4.166 4.320 0.010 0.000 0.206 52 K C 2.224 178.837 176.600 0.023 0.000 1.050 52 K CA 1.336 57.635 56.287 0.021 0.000 0.935 52 K CB -0.164 32.356 32.500 0.032 0.000 0.715 52 K HN -0.043 nan 8.250 nan 0.000 0.439 53 R N 1.186 121.716 120.500 0.050 0.000 2.073 53 R HA -0.156 4.189 4.340 0.010 0.000 0.234 53 R C 1.933 178.231 176.300 -0.005 0.000 1.134 53 R CA 1.572 57.677 56.100 0.010 0.000 0.952 53 R CB -0.837 29.412 30.300 -0.086 0.000 0.850 53 R HN 0.520 nan 8.270 nan 0.000 0.433 54 W N 1.183 122.383 121.300 -0.167 0.000 2.363 54 W HA -0.175 4.491 4.660 0.011 0.000 0.296 54 W C 0.741 177.194 176.519 -0.110 0.000 1.212 54 W CA 1.409 58.667 57.345 -0.146 0.000 1.260 54 W CB -0.318 29.032 29.460 -0.184 0.000 1.131 54 W HN 0.183 nan 8.180 nan 0.000 0.530 55 N N 1.050 119.636 118.700 -0.189 0.000 2.223 55 N HA -0.187 4.558 4.740 0.010 0.000 0.185 55 N C 1.199 176.537 175.510 -0.287 0.000 1.016 55 N CA 1.494 54.371 53.050 -0.288 0.000 0.863 55 N CB -0.802 37.617 38.487 -0.114 0.000 0.983 55 N HN 0.297 nan 8.380 nan 0.000 0.429 56 N N 1.056 119.635 118.700 -0.202 0.000 2.207 56 N HA -0.009 4.736 4.740 0.010 0.000 0.182 56 N C 1.919 177.302 175.510 -0.211 0.000 1.020 56 N CA 0.664 53.615 53.050 -0.164 0.000 0.858 56 N CB 0.008 38.439 38.487 -0.093 0.000 0.991 56 N HN 0.463 nan 8.380 nan 0.000 0.427 57 I N -0.048 120.366 120.570 -0.261 0.000 2.584 57 I HA -0.041 4.135 4.170 0.010 0.000 0.255 57 I C 2.150 178.040 176.117 -0.378 0.000 1.145 57 I CA 0.704 61.844 61.300 -0.267 0.000 1.462 57 I CB -0.405 37.478 38.000 -0.195 0.000 1.102 57 I HN -0.023 nan 8.210 nan 0.000 0.433 58 K N 2.093 122.059 120.400 -0.723 0.000 2.113 58 K HA -0.072 4.254 4.320 0.010 0.000 0.208 58 K C -0.682 175.750 176.600 -0.279 0.000 1.047 58 K CA 1.350 57.189 56.287 -0.747 0.000 0.928 58 K CB -2.027 29.574 32.500 -1.499 0.000 0.716 58 K HN 0.312 nan 8.250 nan 0.000 0.446 59 P HA -0.161 nan 4.420 nan 0.000 0.223 59 P C 1.348 178.578 177.300 -0.116 0.000 1.144 59 P CA 1.554 64.566 63.100 -0.147 0.000 0.783 59 P CB 0.022 31.638 31.700 -0.141 0.000 0.771 60 S N -1.502 114.113 115.700 -0.140 0.000 2.354 60 S HA -0.116 4.360 4.470 0.010 0.000 0.219 60 S C 1.393 175.906 174.600 -0.145 0.000 1.035 60 S CA 0.859 58.978 58.200 -0.135 0.000 1.037 60 S CB -0.357 62.749 63.200 -0.156 0.000 0.956 60 S HN -0.074 nan 8.310 nan 0.000 0.428 61 R N 0.461 120.840 120.500 -0.201 0.000 3.236 61 R HA 0.615 4.961 4.340 0.010 0.000 0.234 61 R C -0.218 175.864 176.300 -0.364 0.000 1.541 61 R CA -0.095 55.833 56.100 -0.287 0.000 1.038 61 R CB 0.666 30.740 30.300 -0.376 0.000 1.587 61 R HN 0.586 nan 8.270 nan 0.000 0.515 62 S N -0.620 114.797 115.700 -0.472 0.000 2.704 62 S HA 0.786 5.261 4.470 0.010 0.000 0.305 62 S C -0.999 173.152 174.600 -0.749 0.000 1.107 62 S CA -0.579 57.400 58.200 -0.368 0.000 0.993 62 S CB 1.296 64.409 63.200 -0.145 0.000 1.110 62 S HN 0.391 nan 8.310 nan 0.000 0.534 63 Y N -0.846 119.448 120.300 -0.010 0.000 2.609 63 Y HA 0.617 5.173 4.550 0.010 0.000 0.342 63 Y C -2.440 173.469 175.900 0.016 0.000 1.058 63 Y CA -2.208 55.845 58.100 -0.078 0.000 1.055 63 Y CB 0.171 38.535 38.460 -0.160 0.000 1.292 63 Y HN 0.510 nan 8.280 nan 0.000 0.476 64 P HA 0.068 nan 4.420 nan 0.000 0.271 64 P C -1.222 176.214 177.300 0.227 0.000 1.233 64 P CA -0.518 62.681 63.100 0.165 0.000 0.795 64 P CB 0.525 32.322 31.700 0.162 0.000 0.936 65 K N 0.721 121.222 120.400 0.168 0.000 2.416 65 K HA 0.408 4.734 4.320 0.010 0.000 0.283 65 K C 1.289 178.003 176.600 0.191 0.000 1.037 65 K CA 1.043 57.429 56.287 0.166 0.000 0.995 65 K CB -0.492 32.077 32.500 0.116 0.000 0.938 65 K HN 0.741 nan 8.250 nan 0.000 0.475 66 G N 2.426 111.357 108.800 0.218 0.000 2.234 66 G HA2 -0.281 3.685 3.960 0.010 0.000 0.235 66 G HA3 -0.281 3.685 3.960 0.010 0.000 0.235 66 G C -0.177 174.912 174.900 0.314 0.000 0.997 66 G CA -0.458 44.777 45.100 0.225 0.000 0.623 66 G HN 0.515 nan 8.290 nan 0.000 0.514 67 F N 3.637 123.706 119.950 0.198 0.000 2.506 67 F HA 0.511 5.044 4.527 0.010 0.000 0.371 67 F C 0.644 176.617 175.800 0.289 0.000 1.078 67 F CA 0.066 58.230 58.000 0.274 0.000 1.195 67 F CB 0.350 39.471 39.000 0.201 0.000 1.099 67 F HN 0.547 nan 8.300 nan 0.000 0.548 68 N N 2.354 121.158 118.700 0.172 0.000 2.966 68 N HA 0.283 5.029 4.740 0.010 0.000 0.314 68 N C 0.177 175.535 175.510 -0.252 0.000 1.397 68 N CA -0.705 52.358 53.050 0.021 0.000 0.776 68 N CB 0.284 38.767 38.487 -0.006 0.000 1.576 68 N HN 0.300 nan 8.380 nan 0.000 0.592 69 D N -0.548 119.743 120.400 -0.182 0.000 2.190 69 D HA -0.116 4.529 4.640 0.010 0.000 0.200 69 D C 1.246 177.117 176.300 -0.715 0.000 0.992 69 D CA 1.342 55.139 54.000 -0.338 0.000 0.854 69 D CB -0.327 40.364 40.800 -0.181 0.000 0.936 69 D HN 0.412 nan 8.370 nan 0.000 0.462 70 F N 0.632 120.183 119.950 -0.666 0.000 2.134 70 F HA -0.119 4.414 4.527 0.010 0.000 0.299 70 F C 2.447 177.724 175.800 -0.872 0.000 1.097 70 F CA 1.228 58.726 58.000 -0.838 0.000 1.264 70 F CB -0.800 37.219 39.000 -1.634 0.000 1.001 70 F HN 0.188 nan 8.300 nan 0.000 0.479 71 H N -1.400 117.266 119.070 -0.673 0.000 2.357 71 H HA -0.021 4.540 4.556 0.009 0.000 0.301 71 H C 2.544 177.262 175.328 -1.017 0.000 1.082 71 H CA 0.839 56.311 56.048 -0.960 0.000 1.342 71 H CB -0.750 27.998 29.762 -1.690 0.000 1.389 71 H HN 0.297 nan 8.280 nan 0.000 0.511 72 G N -0.076 108.025 108.800 -1.165 0.000 2.421 72 G HA2 -0.260 3.706 3.960 0.010 0.000 0.216 72 G HA3 -0.260 3.706 3.960 0.010 0.000 0.216 72 G C 1.700 175.861 174.900 -1.232 0.000 1.171 72 G CA 1.405 45.536 45.100 -1.615 0.000 0.775 72 G HN 0.330 nan 8.290 nan 0.000 0.543 73 T N 1.637 115.419 114.554 -1.287 0.000 2.788 73 T HA 0.043 4.398 4.350 0.010 0.000 0.268 73 T C 2.803 177.054 174.700 -0.748 0.000 1.044 73 T CA 1.433 62.954 62.100 -0.965 0.000 1.139 73 T CB -0.330 67.761 68.868 -1.295 0.000 0.867 73 T HN 0.370 nan 8.240 nan 0.000 0.454 74 A N 1.231 123.697 122.820 -0.589 0.000 1.877 74 A HA 0.009 4.335 4.320 0.010 0.000 0.216 74 A C 2.311 179.736 177.584 -0.266 0.000 1.186 74 A CA 1.184 53.034 52.037 -0.311 0.000 0.620 74 A CB -0.867 17.902 19.000 -0.385 0.000 0.822 74 A HN 0.454 nan 8.150 nan 0.000 0.443 75 L N -0.589 120.426 121.223 -0.346 0.000 2.017 75 L HA -0.182 4.163 4.340 0.010 0.000 0.208 75 L C 2.601 179.440 176.870 -0.051 0.000 1.073 75 L CA 1.316 56.002 54.840 -0.256 0.000 0.745 75 L CB -0.591 41.155 42.059 -0.522 0.000 0.894 75 L HN 0.264 nan 8.230 nan 0.000 0.432 76 V N 0.138 120.004 119.914 -0.080 0.000 2.255 76 V HA -0.353 3.773 4.120 0.010 0.000 0.247 76 V C 2.749 178.863 176.094 0.034 0.000 1.051 76 V CA 1.978 64.221 62.300 -0.095 0.000 1.018 76 V CB -1.015 30.686 31.823 -0.204 0.000 0.641 76 V HN 0.525 nan 8.190 nan 0.000 0.445 77 A N -1.234 121.643 122.820 0.095 0.000 1.978 77 A HA -0.295 4.031 4.320 0.010 0.000 0.220 77 A C 2.147 179.928 177.584 0.327 0.000 1.170 77 A CA 2.163 54.367 52.037 0.280 0.000 0.636 77 A CB -0.804 18.411 19.000 0.358 0.000 0.810 77 A HN 0.687 nan 8.150 nan 0.000 0.448 78 Y N 1.639 122.073 120.300 0.223 0.000 2.293 78 Y HA -0.165 4.390 4.550 0.008 0.000 0.291 78 Y C 2.609 178.618 175.900 0.183 0.000 1.137 78 Y CA 2.118 60.333 58.100 0.193 0.000 1.202 78 Y CB -0.379 38.114 38.460 0.056 0.000 0.990 78 Y HN 0.414 nan 8.280 nan 0.000 0.537 79 T N -1.958 112.727 114.554 0.218 0.000 3.160 79 T HA 0.266 4.622 4.350 0.010 0.000 0.257 79 T C 1.013 175.877 174.700 0.273 0.000 1.147 79 T CA 0.274 62.499 62.100 0.208 0.000 1.064 79 T CB -0.644 68.378 68.868 0.257 0.000 0.949 79 T HN 0.314 nan 8.240 nan 0.000 0.526 80 G N 1.032 109.987 108.800 0.258 0.000 2.702 80 G HA2 0.426 4.392 3.960 0.010 0.000 0.254 80 G HA3 0.426 4.392 3.960 0.010 0.000 0.254 80 G C 1.060 175.954 174.900 -0.010 0.000 1.380 80 G CA -0.035 45.139 45.100 0.123 0.000 1.042 80 G HN 0.276 nan 8.290 nan 0.000 0.557 81 S N -0.964 114.702 115.700 -0.057 0.000 2.447 81 S HA -0.111 4.364 4.470 0.010 0.000 0.233 81 S C 2.185 176.774 174.600 -0.018 0.000 1.006 81 S CA 1.010 59.185 58.200 -0.042 0.000 0.957 81 S CB -0.172 62.995 63.200 -0.056 0.000 0.773 81 S HN 0.334 nan 8.310 nan 0.000 0.507 82 I N 2.443 123.005 120.570 -0.013 0.000 2.756 82 I HA 0.062 4.238 4.170 0.010 0.000 0.262 82 I C 2.422 178.537 176.117 -0.004 0.000 1.225 82 I CA 0.217 61.513 61.300 -0.006 0.000 1.472 82 I CB -0.917 37.047 38.000 -0.060 0.000 1.094 82 I HN 0.338 nan 8.210 nan 0.000 0.454 83 A N -0.218 122.564 122.820 -0.063 0.000 1.903 83 A HA -0.245 4.080 4.320 0.010 0.000 0.219 83 A C 2.401 180.006 177.584 0.034 0.000 1.191 83 A CA 2.529 54.501 52.037 -0.107 0.000 0.638 83 A CB -1.341 17.432 19.000 -0.378 0.000 0.823 83 A HN 0.292 nan 8.150 nan 0.000 0.451 84 V N 0.265 120.198 119.914 0.031 0.000 2.233 84 V HA -0.311 3.815 4.120 0.010 0.000 0.247 84 V C 2.373 178.522 176.094 0.092 0.000 1.050 84 V CA 2.678 65.018 62.300 0.067 0.000 1.010 84 V CB -0.940 30.920 31.823 0.062 0.000 0.637 84 V HN 0.745 nan 8.190 nan 0.000 0.444 85 D N -0.918 119.548 120.400 0.109 0.000 2.117 85 D HA -0.215 4.430 4.640 0.010 0.000 0.197 85 D C 1.912 178.283 176.300 0.118 0.000 0.987 85 D CA 1.213 55.305 54.000 0.153 0.000 0.829 85 D CB -0.173 40.760 40.800 0.221 0.000 0.961 85 D HN 0.354 nan 8.370 nan 0.000 0.460 86 F N 1.224 121.050 119.950 -0.207 0.000 2.102 86 F HA -0.143 4.392 4.527 0.013 0.000 0.298 86 F C 1.916 177.684 175.800 -0.053 0.000 1.105 86 F CA 1.342 59.014 58.000 -0.547 0.000 1.239 86 F CB -0.650 38.027 39.000 -0.539 0.000 0.991 86 F HN -0.059 nan 8.300 nan 0.000 0.474 87 N N 0.635 119.278 118.700 -0.095 0.000 2.166 87 N HA -0.194 4.551 4.740 0.010 0.000 0.186 87 N C 2.138 177.648 175.510 -0.001 0.000 1.019 87 N CA 1.233 54.235 53.050 -0.080 0.000 0.856 87 N CB -0.587 37.956 38.487 0.092 0.000 0.993 87 N HN 0.402 nan 8.380 nan 0.000 0.426 88 R N 0.947 121.481 120.500 0.056 0.000 2.070 88 R HA -0.031 4.314 4.340 0.010 0.000 0.233 88 R C 1.978 178.363 176.300 0.141 0.000 1.137 88 R CA 1.470 57.633 56.100 0.105 0.000 0.945 88 R CB -0.288 30.083 30.300 0.118 0.000 0.845 88 R HN 0.149 nan 8.270 nan 0.000 0.430 89 A N 0.499 123.427 122.820 0.181 0.000 1.908 89 A HA -0.122 4.204 4.320 0.010 0.000 0.218 89 A C 2.317 180.155 177.584 0.422 0.000 1.181 89 A CA 1.724 53.968 52.037 0.344 0.000 0.627 89 A CB -0.611 18.681 19.000 0.487 0.000 0.818 89 A HN 0.260 nan 8.150 nan 0.000 0.445 90 V N -0.013 120.072 119.914 0.285 0.000 2.307 90 V HA -0.242 3.884 4.120 0.010 0.000 0.245 90 V C 2.678 178.881 176.094 0.183 0.000 1.045 90 V CA 2.253 64.690 62.300 0.229 0.000 1.024 90 V CB -0.748 31.108 31.823 0.055 0.000 0.651 90 V HN 0.693 nan 8.190 nan 0.000 0.449 91 R N 0.449 121.039 120.500 0.149 0.000 2.081 91 R HA -0.174 4.172 4.340 0.010 0.000 0.235 91 R C 1.804 178.204 176.300 0.167 0.000 1.131 91 R CA 1.929 58.121 56.100 0.154 0.000 0.960 91 R CB -0.132 30.253 30.300 0.143 0.000 0.856 91 R HN 0.624 nan 8.270 nan 0.000 0.436 92 E N -0.218 120.081 120.200 0.165 0.000 2.437 92 E HA -0.058 4.298 4.350 0.010 0.000 0.189 92 E C 0.978 177.650 176.600 0.119 0.000 1.054 92 E CA -0.308 56.172 56.400 0.133 0.000 0.874 92 E CB -0.048 29.716 29.700 0.106 0.000 1.011 92 E HN 0.277 nan 8.360 nan 0.000 0.474 93 F N 2.812 122.770 119.950 0.013 0.000 2.027 93 F HA -0.334 4.199 4.527 0.010 0.000 0.297 93 F C 2.270 178.045 175.800 -0.043 0.000 1.129 93 F CA 2.011 59.954 58.000 -0.095 0.000 1.195 93 F CB 0.026 38.858 39.000 -0.281 0.000 0.960 93 F HN -0.141 nan 8.300 nan 0.000 0.485 94 K N 0.177 120.683 120.400 0.178 0.000 2.152 94 K HA -0.222 4.104 4.320 0.010 0.000 0.206 94 K C 1.821 178.411 176.600 -0.016 0.000 1.048 94 K CA 1.920 58.287 56.287 0.133 0.000 0.933 94 K CB -0.237 32.425 32.500 0.269 0.000 0.721 94 K HN 0.482 nan 8.250 nan 0.000 0.447 95 E N 0.090 120.283 120.200 -0.011 0.000 2.274 95 E HA -0.105 4.251 4.350 0.010 0.000 0.194 95 E C -0.216 176.344 176.600 -0.066 0.000 0.996 95 E CA 0.926 57.316 56.400 -0.017 0.000 0.840 95 E CB -0.074 29.637 29.700 0.018 0.000 0.772 95 E HN 0.565 nan 8.360 nan 0.000 0.491 96 N N -0.977 117.634 118.700 -0.148 0.000 2.884 96 N HA 0.082 4.828 4.740 0.010 0.000 0.211 96 N C -2.520 172.798 175.510 -0.321 0.000 1.442 96 N CA -0.773 52.178 53.050 -0.165 0.000 0.757 96 N CB 0.970 39.408 38.487 -0.081 0.000 1.461 96 N HN -0.179 nan 8.380 nan 0.000 0.557 97 P HA -0.153 nan 4.420 nan 0.000 0.217 97 P C 1.499 178.574 177.300 -0.375 0.000 1.148 97 P CA 1.506 64.121 63.100 -0.809 0.000 0.828 97 P CB 0.018 31.353 31.700 -0.609 0.000 0.783 98 G N -0.554 108.132 108.800 -0.190 0.000 2.776 98 G HA2 -0.124 3.842 3.960 0.010 0.000 0.209 98 G HA3 -0.124 3.842 3.960 0.010 0.000 0.209 98 G C 1.283 176.120 174.900 -0.106 0.000 1.145 98 G CA 0.191 45.244 45.100 -0.079 0.000 0.791 98 G HN 0.244 nan 8.290 nan 0.000 0.530 99 Q N -0.339 119.345 119.800 -0.193 0.000 2.186 99 Q HA 0.231 4.576 4.340 0.010 0.000 0.241 99 Q C -0.810 174.881 176.000 -0.515 0.000 0.849 99 Q CA -0.669 54.923 55.803 -0.352 0.000 1.053 99 Q CB 0.410 29.079 28.738 -0.115 0.000 1.146 99 Q HN 0.405 nan 8.270 nan 0.000 0.475 100 F N 2.351 121.995 119.950 -0.509 0.000 2.384 100 F HA 0.204 4.737 4.527 0.011 0.000 0.359 100 F C 0.084 175.715 175.800 -0.283 0.000 1.143 100 F CA -0.739 57.129 58.000 -0.220 0.000 1.216 100 F CB 0.256 39.290 39.000 0.056 0.000 1.512 100 F HN 0.048 nan 8.300 nan 0.000 0.573 101 H N 6.502 125.362 119.070 -0.350 0.000 2.638 101 H HA 0.141 4.703 4.556 0.011 0.000 0.232 101 H C -0.729 174.040 175.328 -0.932 0.000 1.756 101 H CA 0.117 55.840 56.048 -0.540 0.000 1.234 101 H CB -0.465 29.029 29.762 -0.448 0.000 1.616 101 H HN 0.646 nan 8.280 nan 0.000 0.510 102 Y N -0.496 119.430 120.300 -0.625 0.000 2.830 102 Y HA 0.133 4.688 4.550 0.008 0.000 0.248 102 Y C 1.583 177.357 175.900 -0.209 0.000 1.119 102 Y CA -0.617 57.240 58.100 -0.406 0.000 1.164 102 Y CB 0.444 38.689 38.460 -0.358 0.000 1.237 102 Y HN 0.049 nan 8.280 nan 0.000 0.598 103 K N 0.616 120.918 120.400 -0.163 0.000 2.020 103 K HA -0.212 4.113 4.320 0.010 0.000 0.212 103 K C 2.112 178.790 176.600 0.130 0.000 1.050 103 K CA 1.921 58.183 56.287 -0.042 0.000 0.929 103 K CB -0.073 32.178 32.500 -0.416 0.000 0.714 103 K HN 0.355 nan 8.250 nan 0.000 0.443 104 A N 0.517 123.319 122.820 -0.030 0.000 1.935 104 A HA -0.055 4.271 4.320 0.010 0.000 0.214 104 A C 1.944 179.548 177.584 0.033 0.000 1.178 104 A CA 0.475 52.440 52.037 -0.121 0.000 0.640 104 A CB -0.519 18.330 19.000 -0.252 0.000 0.825 104 A HN 0.289 nan 8.150 nan 0.000 0.447 105 F N 0.409 120.378 119.950 0.031 0.000 2.095 105 F HA -0.246 4.286 4.527 0.009 0.000 0.298 105 F C 2.390 178.279 175.800 0.149 0.000 1.104 105 F CA 2.337 60.398 58.000 0.101 0.000 1.232 105 F CB -0.367 38.689 39.000 0.093 0.000 0.987 105 F HN 0.499 nan 8.300 nan 0.000 0.475 106 H N -1.252 118.071 119.070 0.420 0.000 2.353 106 H HA -0.253 4.310 4.556 0.011 0.000 0.300 106 H C 2.183 177.753 175.328 0.404 0.000 1.090 106 H CA 2.215 58.647 56.048 0.640 0.000 1.327 106 H CB -0.817 29.650 29.762 1.175 0.000 1.383 106 H HN 0.467 nan 8.280 nan 0.000 0.508 107 Y N 0.898 121.330 120.300 0.220 0.000 2.089 107 Y HA -0.291 4.264 4.550 0.009 0.000 0.282 107 Y C 2.146 177.839 175.900 -0.344 0.000 1.139 107 Y CA 1.950 59.840 58.100 -0.350 0.000 1.123 107 Y CB -1.029 37.017 38.460 -0.691 0.000 0.980 107 Y HN 0.086 nan 8.280 nan 0.000 0.493 108 Y N -0.441 119.596 120.300 -0.437 0.000 2.207 108 Y HA -0.226 4.330 4.550 0.010 0.000 0.287 108 Y C 2.398 178.017 175.900 -0.468 0.000 1.156 108 Y CA 1.507 59.327 58.100 -0.466 0.000 1.182 108 Y CB -1.112 37.201 38.460 -0.246 0.000 0.979 108 Y HN 0.287 nan 8.280 nan 0.000 0.521 109 L N -0.649 120.319 121.223 -0.424 0.000 2.027 109 L HA -0.154 4.191 4.340 0.010 0.000 0.206 109 L C 2.215 178.919 176.870 -0.277 0.000 1.074 109 L CA 2.113 56.621 54.840 -0.553 0.000 0.745 109 L CB -1.139 40.323 42.059 -0.995 0.000 0.898 109 L HN 0.141 nan 8.230 nan 0.000 0.433 110 T N -0.708 113.802 114.554 -0.072 0.000 2.652 110 T HA -0.245 4.111 4.350 0.010 0.000 0.267 110 T C 2.038 176.709 174.700 -0.048 0.000 1.039 110 T CA 1.729 63.936 62.100 0.179 0.000 1.153 110 T CB -0.269 68.797 68.868 0.329 0.000 0.863 110 T HN 0.160 nan 8.240 nan 0.000 0.428 111 R N 1.499 121.797 120.500 -0.337 0.000 2.105 111 R HA 0.067 4.412 4.340 0.010 0.000 0.239 111 R C 2.364 178.428 176.300 -0.393 0.000 1.135 111 R CA 1.580 57.435 56.100 -0.408 0.000 0.967 111 R CB -0.977 28.901 30.300 -0.704 0.000 0.861 111 R HN 0.383 nan 8.270 nan 0.000 0.442 112 A N 0.314 122.903 122.820 -0.386 0.000 1.877 112 A HA -0.155 4.171 4.320 0.010 0.000 0.216 112 A C 2.245 179.782 177.584 -0.078 0.000 1.186 112 A CA 1.560 53.405 52.037 -0.320 0.000 0.620 112 A CB -0.741 18.068 19.000 -0.317 0.000 0.822 112 A HN 0.406 nan 8.150 nan 0.000 0.443 113 L N -0.675 120.504 121.223 -0.073 0.000 2.093 113 L HA -0.238 4.108 4.340 0.010 0.000 0.208 113 L C 2.820 179.706 176.870 0.026 0.000 1.085 113 L CA 1.642 56.479 54.840 -0.005 0.000 0.755 113 L CB -0.313 41.774 42.059 0.046 0.000 0.904 113 L HN 0.496 nan 8.230 nan 0.000 0.435 114 Q N -0.563 119.249 119.800 0.020 0.000 2.079 114 Q HA -0.213 4.133 4.340 0.010 0.000 0.200 114 Q C 2.289 178.306 176.000 0.029 0.000 0.974 114 Q CA 1.495 57.322 55.803 0.039 0.000 0.840 114 Q CB -0.167 28.589 28.738 0.030 0.000 0.898 114 Q HN 0.537 nan 8.270 nan 0.000 0.430 115 L N 0.222 121.448 121.223 0.005 0.000 2.093 115 L HA -0.165 4.181 4.340 0.010 0.000 0.208 115 L C 2.123 179.059 176.870 0.111 0.000 1.085 115 L CA 0.837 55.715 54.840 0.064 0.000 0.755 115 L CB -0.172 41.937 42.059 0.084 0.000 0.904 115 L HN 0.240 nan 8.230 nan 0.000 0.435 116 L N -1.355 119.937 121.223 0.115 0.000 2.418 116 L HA -0.001 4.345 4.340 0.010 0.000 0.218 116 L C 1.384 178.304 176.870 0.084 0.000 1.125 116 L CA -0.118 54.779 54.840 0.095 0.000 0.835 116 L CB -0.075 42.037 42.059 0.089 0.000 0.953 116 L HN 0.071 nan 8.230 nan 0.000 0.454 117 S N 0.795 116.539 115.700 0.074 0.000 2.528 117 S HA 0.203 4.679 4.470 0.010 0.000 0.277 117 S C 0.006 174.645 174.600 0.065 0.000 1.297 117 S CA -0.748 57.497 58.200 0.075 0.000 1.052 117 S CB 0.263 63.503 63.200 0.066 0.000 0.917 117 S HN 0.434 nan 8.310 nan 0.000 0.492 118 N N 2.903 121.643 118.700 0.066 0.000 2.906 118 N HA 0.521 5.266 4.740 0.010 0.000 0.327 118 N C 0.896 176.427 175.510 0.035 0.000 1.344 118 N CA -0.428 52.649 53.050 0.044 0.000 0.823 118 N CB -0.260 38.250 38.487 0.038 0.000 1.351 118 N HN 0.430 nan 8.380 nan 0.000 0.604 119 G N -1.691 107.118 108.800 0.015 0.000 2.920 119 G HA2 0.003 3.969 3.960 0.010 0.000 0.208 119 G HA3 0.003 3.969 3.960 0.010 0.000 0.208 119 G C -0.482 174.408 174.900 -0.016 0.000 1.159 119 G CA -0.055 45.047 45.100 0.004 0.000 0.784 119 G HN 0.541 nan 8.290 nan 0.000 0.535 120 D N 0.120 120.501 120.400 -0.032 0.000 2.399 120 D HA 0.274 4.920 4.640 0.010 0.000 0.241 120 D C 0.213 176.422 176.300 -0.151 0.000 1.133 120 D CA 0.065 53.993 54.000 -0.120 0.000 0.890 120 D CB 1.321 42.005 40.800 -0.193 0.000 1.201 120 D HN 0.001 nan 8.370 nan 0.000 0.432 121 c N 1.493 119.960 118.600 -0.221 0.000 2.435 121 c HA 0.551 5.127 4.570 0.010 0.000 0.333 121 c C -0.086 173.817 174.090 -0.311 0.000 1.202 121 c CA -0.622 55.620 56.329 -0.144 0.000 1.830 121 c CB 0.429 42.899 42.510 -0.066 0.000 2.326 121 c HN 0.610 nan 8.230 nan 0.000 0.507 122 H N -0.468 118.577 119.070 -0.041 0.000 2.747 122 H HA 0.554 5.116 4.556 0.010 0.000 0.371 122 H C -0.428 174.839 175.328 -0.102 0.000 1.161 122 H CA -0.224 55.787 56.048 -0.062 0.000 1.167 122 H CB 1.433 31.163 29.762 -0.053 0.000 1.732 122 H HN 0.548 nan 8.280 nan 0.000 0.544 123 S N 1.837 117.538 115.700 0.002 0.000 2.420 123 S HA 0.542 5.018 4.470 0.010 0.000 0.313 123 S C -0.514 173.891 174.600 -0.325 0.000 1.079 123 S CA -0.570 57.537 58.200 -0.155 0.000 1.104 123 S CB -0.608 62.546 63.200 -0.076 0.000 0.969 123 S HN 0.523 nan 8.310 nan 0.000 0.471 124 V N 3.386 122.986 119.914 -0.523 0.000 3.126 124 V HA 0.821 4.947 4.120 0.010 0.000 0.314 124 V C -1.841 173.667 176.094 -0.976 0.000 1.138 124 V CA -1.012 60.923 62.300 -0.608 0.000 1.034 124 V CB 1.259 32.939 31.823 -0.238 0.000 1.075 124 V HN 0.746 nan 8.190 nan 0.000 0.442 125 Y N 0.179 120.474 120.300 -0.009 0.000 2.512 125 Y HA 0.842 5.398 4.550 0.009 0.000 0.348 125 Y C -0.015 175.885 175.900 -0.001 0.000 0.990 125 Y CA -0.812 57.292 58.100 0.006 0.000 1.033 125 Y CB 2.175 40.639 38.460 0.008 0.000 1.259 125 Y HN 0.853 nan 8.280 nan 0.000 0.461 126 R N 1.182 121.792 120.500 0.185 0.000 2.514 126 R HA 0.691 5.037 4.340 0.010 0.000 0.296 126 R C -0.910 175.560 176.300 0.284 0.000 1.012 126 R CA -0.555 55.618 56.100 0.121 0.000 0.897 126 R CB 1.348 31.630 30.300 -0.030 0.000 1.184 126 R HN 0.968 nan 8.270 nan 0.000 0.440 127 G N 1.429 110.387 108.800 0.263 0.000 2.410 127 G HA2 0.543 4.509 3.960 0.010 0.000 0.330 127 G HA3 0.543 4.509 3.960 0.010 0.000 0.330 127 G C -0.635 174.542 174.900 0.462 0.000 1.142 127 G CA -0.357 45.017 45.100 0.457 0.000 0.902 127 G HN 0.616 nan 8.290 nan 0.000 0.491 128 T N -1.668 113.187 114.554 0.501 0.000 2.864 128 T HA 0.479 4.835 4.350 0.010 0.000 0.299 128 T C 0.337 175.176 174.700 0.231 0.000 1.166 128 T CA -0.934 61.401 62.100 0.390 0.000 1.007 128 T CB 2.386 71.551 68.868 0.495 0.000 1.219 128 T HN 0.247 nan 8.240 nan 0.000 0.506 129 K N 0.490 121.003 120.400 0.188 0.000 2.356 129 K HA 0.182 4.508 4.320 0.010 0.000 0.195 129 K C 0.345 176.983 176.600 0.062 0.000 1.037 129 K CA 0.377 56.704 56.287 0.067 0.000 1.014 129 K CB 0.330 32.868 32.500 0.063 0.000 0.815 129 K HN 0.689 nan 8.250 nan 0.000 0.507 130 T N 2.032 116.667 114.554 0.135 0.000 2.795 130 T HA 0.248 4.604 4.350 0.010 0.000 0.282 130 T C -0.105 174.621 174.700 0.043 0.000 0.980 130 T CA -0.635 61.490 62.100 0.041 0.000 1.012 130 T CB 1.782 70.635 68.868 -0.025 0.000 0.936 130 T HN -0.053 nan 8.240 nan 0.000 0.457 131 R N 2.276 122.724 120.500 -0.087 0.000 2.442 131 R HA 0.344 4.690 4.340 0.010 0.000 0.291 131 R C -1.470 174.650 176.300 -0.300 0.000 1.069 131 R CA -0.146 55.884 56.100 -0.117 0.000 1.022 131 R CB -0.369 29.816 30.300 -0.192 0.000 0.976 131 R HN 0.463 nan 8.270 nan 0.000 0.443 132 F N 3.452 123.341 119.950 -0.101 0.000 2.480 132 F HA 0.372 4.904 4.527 0.010 0.000 0.329 132 F C 0.090 175.886 175.800 -0.007 0.000 1.091 132 F CA -0.458 57.541 58.000 -0.003 0.000 0.972 132 F CB 1.526 40.684 39.000 0.262 0.000 1.150 132 F HN 0.461 nan 8.300 nan 0.000 0.467 133 H N 2.231 121.463 119.070 0.270 0.000 2.547 133 H HA 0.152 4.712 4.556 0.007 0.000 0.342 133 H C -1.092 174.404 175.328 0.281 0.000 1.048 133 H CA -0.987 55.188 56.048 0.213 0.000 1.204 133 H CB 1.180 31.005 29.762 0.105 0.000 1.493 133 H HN 0.501 nan 8.280 nan 0.000 0.511 134 Y N 2.732 123.191 120.300 0.266 0.000 2.526 134 Y HA -0.059 4.498 4.550 0.012 0.000 0.330 134 Y C 1.242 177.225 175.900 0.137 0.000 1.156 134 Y CA 0.195 58.405 58.100 0.183 0.000 1.419 134 Y CB 0.550 39.094 38.460 0.140 0.000 1.250 134 Y HN 0.629 nan 8.280 nan 0.000 0.540 135 T N 4.279 118.735 114.554 -0.162 0.000 2.849 135 T HA -0.011 4.344 4.350 0.010 0.000 0.270 135 T C 1.447 175.848 174.700 -0.498 0.000 1.066 135 T CA 1.859 63.803 62.100 -0.260 0.000 1.130 135 T CB -0.580 68.198 68.868 -0.151 0.000 0.864 135 T HN 1.130 nan 8.240 nan 0.000 0.481 136 G N 0.316 108.404 108.800 -1.186 0.000 2.284 136 G HA2 0.163 4.129 3.960 0.010 0.000 0.201 136 G HA3 0.163 4.129 3.960 0.010 0.000 0.201 136 G C 0.053 174.617 174.900 -0.559 0.000 0.998 136 G CA -0.248 44.390 45.100 -0.768 0.000 0.651 136 G HN 1.010 nan 8.290 nan 0.000 0.489 137 A N -0.661 121.851 122.820 -0.513 0.000 2.574 137 A HA 1.052 5.378 4.320 0.010 0.000 0.297 137 A C 0.833 178.472 177.584 0.091 0.000 1.062 137 A CA 1.069 53.065 52.037 -0.069 0.000 0.686 137 A CB 1.087 20.058 19.000 -0.048 0.000 1.285 137 A HN 2.356 nan 8.150 nan 0.000 0.403 138 G N 0.311 109.218 108.800 0.179 0.000 2.781 138 G HA2 0.337 4.303 3.960 0.010 0.000 0.683 138 G HA3 0.337 4.303 3.960 0.010 0.000 0.683 138 G C 0.181 175.213 174.900 0.220 0.000 1.390 138 G CA 0.212 45.406 45.100 0.157 0.000 0.850 138 G HN 2.379 nan 8.290 nan 0.000 0.557 139 S N -1.210 114.562 115.700 0.120 0.000 2.608 139 S HA 0.778 5.254 4.470 0.010 0.000 0.261 139 S C 0.732 175.389 174.600 0.096 0.000 1.314 139 S CA 0.486 58.735 58.200 0.082 0.000 0.992 139 S CB 1.603 64.816 63.200 0.021 0.000 0.935 139 S HN 2.313 nan 8.310 nan 0.000 0.564 140 V N -1.655 118.292 119.914 0.054 0.000 3.141 140 V HA 0.878 5.004 4.120 0.010 0.000 0.312 140 V C -0.571 175.500 176.094 -0.039 0.000 1.157 140 V CA -1.226 61.093 62.300 0.032 0.000 1.041 140 V CB 1.661 33.497 31.823 0.021 0.000 1.071 140 V HN 1.205 nan 8.190 nan 0.000 0.441 141 R N 0.409 120.851 120.500 -0.095 0.000 2.643 141 R HA 0.548 4.894 4.340 0.010 0.000 0.269 141 R C -0.702 175.502 176.300 -0.160 0.000 1.037 141 R CA -0.649 55.376 56.100 -0.124 0.000 0.894 141 R CB 2.013 32.275 30.300 -0.063 0.000 1.238 141 R HN 0.675 nan 8.270 nan 0.000 0.459 142 F N 0.979 120.918 119.950 -0.018 0.000 2.335 142 F HA 0.204 4.736 4.527 0.009 0.000 0.296 142 F C 1.960 177.737 175.800 -0.039 0.000 1.091 142 F CA 1.637 59.592 58.000 -0.074 0.000 1.399 142 F CB 0.233 39.144 39.000 -0.148 0.000 1.067 142 F HN 0.948 nan 8.300 nan 0.000 0.520 143 G N -0.201 108.670 108.800 0.119 0.000 3.909 143 G HA2 -0.310 3.655 3.960 0.010 0.000 0.218 143 G HA3 -0.310 3.655 3.960 0.010 0.000 0.218 143 G C 0.499 175.418 174.900 0.033 0.000 1.404 143 G CA 0.208 45.349 45.100 0.069 0.000 0.905 143 G HN 0.500 nan 8.290 nan 0.000 0.589 144 Q N 0.574 120.416 119.800 0.070 0.000 2.317 144 Q HA 0.665 5.011 4.340 0.010 0.000 0.229 144 Q C -0.214 175.780 176.000 -0.009 0.000 0.984 144 Q CA -0.882 54.956 55.803 0.058 0.000 0.911 144 Q CB 0.890 29.681 28.738 0.089 0.000 1.217 144 Q HN 0.305 nan 8.270 nan 0.000 0.501 145 F N 0.995 120.926 119.950 -0.031 0.000 2.602 145 F HA 0.088 4.620 4.527 0.009 0.000 0.367 145 F C 0.342 176.077 175.800 -0.109 0.000 1.126 145 F CA 0.750 58.678 58.000 -0.121 0.000 1.321 145 F CB 0.835 39.703 39.000 -0.220 0.000 1.094 145 F HN 0.441 nan 8.300 nan 0.000 0.594 146 T N 2.613 117.118 114.554 -0.080 0.000 2.890 146 T HA 0.279 4.635 4.350 0.010 0.000 0.295 146 T C -0.474 174.112 174.700 -0.190 0.000 0.993 146 T CA -0.838 61.112 62.100 -0.251 0.000 0.979 146 T CB 1.107 69.520 68.868 -0.757 0.000 0.967 146 T HN 0.441 nan 8.240 nan 0.000 0.441 147 S N 2.802 118.451 115.700 -0.084 0.000 2.565 147 S HA 0.688 5.164 4.470 0.010 0.000 0.276 147 S C 0.446 174.922 174.600 -0.206 0.000 1.326 147 S CA -0.706 57.453 58.200 -0.069 0.000 1.045 147 S CB 0.652 63.845 63.200 -0.012 0.000 0.918 147 S HN 0.913 nan 8.310 nan 0.000 0.505 148 S N 1.173 116.780 115.700 -0.154 0.000 2.705 148 S HA 0.819 5.295 4.470 0.010 0.000 0.280 148 S C -0.785 173.779 174.600 -0.059 0.000 1.174 148 S CA -0.801 57.316 58.200 -0.139 0.000 0.823 148 S CB 1.761 64.871 63.200 -0.152 0.000 1.162 148 S HN 0.602 nan 8.310 nan 0.000 0.487 149 S N -0.702 115.007 115.700 0.015 0.000 2.569 149 S HA 0.582 5.057 4.470 0.010 0.000 0.280 149 S C 0.320 175.022 174.600 0.170 0.000 1.111 149 S CA -0.943 57.318 58.200 0.100 0.000 0.887 149 S CB 1.184 64.462 63.200 0.131 0.000 1.095 149 S HN 0.719 nan 8.310 nan 0.000 0.476 150 L N 1.877 123.215 121.223 0.192 0.000 2.291 150 L HA 0.148 4.494 4.340 0.010 0.000 0.214 150 L C 1.243 178.298 176.870 0.308 0.000 1.120 150 L CA 0.576 55.541 54.840 0.209 0.000 0.799 150 L CB -0.098 42.058 42.059 0.163 0.000 0.925 150 L HN 0.595 nan 8.230 nan 0.000 0.446 151 S N -0.021 115.825 115.700 0.243 0.000 2.430 151 S HA 0.087 4.563 4.470 0.010 0.000 0.289 151 S C 0.961 175.607 174.600 0.076 0.000 1.143 151 S CA -0.579 57.710 58.200 0.148 0.000 1.067 151 S CB 1.207 64.474 63.200 0.112 0.000 0.964 151 S HN 0.151 nan 8.310 nan 0.000 0.485 152 K N 4.300 124.565 120.400 -0.225 0.000 2.148 152 K HA -0.068 4.257 4.320 0.010 0.000 0.204 152 K C 2.013 178.491 176.600 -0.204 0.000 1.050 152 K CA 1.212 57.184 56.287 -0.525 0.000 0.942 152 K CB -0.073 31.890 32.500 -0.895 0.000 0.724 152 K HN 0.680 nan 8.250 nan 0.000 0.446 153 K N 0.298 120.632 120.400 -0.109 0.000 2.057 153 K HA -0.106 4.219 4.320 0.010 0.000 0.206 153 K C 1.803 178.422 176.600 0.031 0.000 1.050 153 K CA 1.302 57.563 56.287 -0.043 0.000 0.935 153 K CB 0.052 32.541 32.500 -0.017 0.000 0.715 153 K HN -0.021 nan 8.250 nan 0.000 0.439 154 V N 1.438 121.402 119.914 0.083 0.000 2.295 154 V HA -0.253 3.873 4.120 0.010 0.000 0.246 154 V C 2.462 178.712 176.094 0.261 0.000 1.049 154 V CA 2.074 64.482 62.300 0.179 0.000 1.024 154 V CB -0.741 31.201 31.823 0.199 0.000 0.648 154 V HN 0.525 nan 8.190 nan 0.000 0.447 155 A N -1.116 121.814 122.820 0.184 0.000 1.972 155 A HA -0.264 4.061 4.320 0.010 0.000 0.219 155 A C 2.093 179.778 177.584 0.169 0.000 1.169 155 A CA 1.792 53.947 52.037 0.196 0.000 0.635 155 A CB -0.411 18.691 19.000 0.170 0.000 0.810 155 A HN 0.656 nan 8.150 nan 0.000 0.446 156 Q N 0.412 120.221 119.800 0.014 0.000 2.425 156 Q HA 0.064 4.410 4.340 0.010 0.000 0.204 156 Q C 0.796 176.845 176.000 0.082 0.000 0.933 156 Q CA 0.283 55.996 55.803 -0.150 0.000 0.939 156 Q CB 0.093 28.660 28.738 -0.286 0.000 1.044 156 Q HN 0.764 nan 8.270 nan 0.000 0.513 157 S N -0.279 115.513 115.700 0.154 0.000 2.576 157 S HA -0.076 4.400 4.470 0.010 0.000 0.272 157 S C 0.978 175.673 174.600 0.158 0.000 1.352 157 S CA -0.403 57.876 58.200 0.132 0.000 1.021 157 S CB 1.016 64.275 63.200 0.098 0.000 0.887 157 S HN 0.101 nan 8.310 nan 0.000 0.542 158 Q N 0.707 120.561 119.800 0.090 0.000 2.234 158 Q HA -0.158 4.188 4.340 0.010 0.000 0.206 158 Q C 1.983 177.977 176.000 -0.011 0.000 0.980 158 Q CA 2.173 58.017 55.803 0.069 0.000 0.869 158 Q CB -0.488 28.269 28.738 0.032 0.000 0.912 158 Q HN 0.964 nan 8.270 nan 0.000 0.436 159 E N -1.762 118.355 120.200 -0.139 0.000 2.110 159 E HA -0.172 4.184 4.350 0.010 0.000 0.193 159 E C 0.481 176.796 176.600 -0.474 0.000 0.988 159 E CA 1.265 57.420 56.400 -0.408 0.000 0.804 159 E CB 0.034 29.303 29.700 -0.719 0.000 0.745 159 E HN 0.452 nan 8.360 nan 0.000 0.458 160 F N -1.628 118.411 119.950 0.149 0.000 2.778 160 F HA 0.287 4.819 4.527 0.009 0.000 0.314 160 F C 0.302 176.255 175.800 0.254 0.000 1.073 160 F CA -0.417 57.690 58.000 0.178 0.000 1.218 160 F CB 0.453 39.561 39.000 0.180 0.000 1.037 160 F HN -0.075 nan 8.300 nan 0.000 0.594 161 F N 0.558 120.652 119.950 0.240 0.000 2.579 161 F HA 0.688 5.221 4.527 0.010 0.000 0.324 161 F C -0.164 175.719 175.800 0.138 0.000 1.058 161 F CA -0.943 57.172 58.000 0.193 0.000 0.944 161 F CB 1.640 40.750 39.000 0.183 0.000 1.245 161 F HN -0.151 nan 8.300 nan 0.000 0.477 162 S N 2.088 117.269 115.700 -0.866 0.000 2.567 162 S HA 0.261 4.737 4.470 0.010 0.000 0.270 162 S C -0.640 173.446 174.600 -0.857 0.000 1.152 162 S CA -0.855 57.034 58.200 -0.518 0.000 0.835 162 S CB 1.392 64.498 63.200 -0.157 0.000 1.115 162 S HN 0.624 nan 8.310 nan 0.000 0.459 163 D N 0.485 120.728 120.400 -0.262 0.000 2.309 163 D HA -0.065 4.581 4.640 0.010 0.000 0.212 163 D C 0.977 177.175 176.300 -0.171 0.000 0.968 163 D CA 1.462 55.373 54.000 -0.148 0.000 0.882 163 D CB -0.234 40.559 40.800 -0.013 0.000 0.918 163 D HN 0.691 nan 8.370 nan 0.000 0.503 164 H N -0.454 118.501 119.070 -0.191 0.000 2.535 164 H HA 0.219 4.780 4.556 0.009 0.000 0.273 164 H C 1.579 176.830 175.328 -0.128 0.000 0.983 164 H CA 0.707 56.687 56.048 -0.113 0.000 1.238 164 H CB 0.119 29.830 29.762 -0.086 0.000 1.412 164 H HN 0.055 nan 8.280 nan 0.000 0.562 165 G N -0.851 107.872 108.800 -0.128 0.000 2.773 165 G HA2 0.422 4.388 3.960 0.010 0.000 0.186 165 G HA3 0.422 4.388 3.960 0.010 0.000 0.186 165 G C -0.513 174.391 174.900 0.006 0.000 1.411 165 G CA -0.376 44.683 45.100 -0.068 0.000 1.054 165 G HN 0.216 nan 8.290 nan 0.000 0.579 166 T N -0.273 114.373 114.554 0.154 0.000 2.909 166 T HA 0.460 4.816 4.350 0.010 0.000 0.299 166 T C -1.429 173.460 174.700 0.316 0.000 1.073 166 T CA -0.267 61.935 62.100 0.169 0.000 0.999 166 T CB 1.971 70.808 68.868 -0.051 0.000 1.098 166 T HN 0.415 nan 8.240 nan 0.000 0.477 167 L N 3.165 124.537 121.223 0.248 0.000 2.298 167 L HA 0.657 5.003 4.340 0.010 0.000 0.284 167 L C -1.522 175.359 176.870 0.020 0.000 1.013 167 L CA -0.433 54.516 54.840 0.182 0.000 0.824 167 L CB 0.011 42.081 42.059 0.018 0.000 1.221 167 L HN 0.533 nan 8.230 nan 0.000 0.418 168 F N 5.805 125.836 119.950 0.135 0.000 2.411 168 F HA 0.447 4.978 4.527 0.007 0.000 0.350 168 F C 0.333 176.150 175.800 0.028 0.000 1.114 168 F CA -0.182 57.854 58.000 0.060 0.000 1.135 168 F CB 0.934 39.954 39.000 0.032 0.000 1.120 168 F HN 0.278 nan 8.300 nan 0.000 0.495 169 I N 5.753 126.405 120.570 0.136 0.000 2.328 169 I HA 0.374 4.549 4.170 0.010 0.000 0.287 169 I C -0.490 175.446 176.117 -0.301 0.000 1.012 169 I CA -0.232 61.075 61.300 0.011 0.000 1.195 169 I CB 0.750 38.845 38.000 0.158 0.000 1.350 169 I HN 0.426 nan 8.210 nan 0.000 0.464 170 I N 6.246 126.590 120.570 -0.377 0.000 2.608 170 I HA 0.397 4.573 4.170 0.010 0.000 0.295 170 I C -0.312 175.586 176.117 -0.365 0.000 1.049 170 I CA -0.841 60.206 61.300 -0.421 0.000 1.063 170 I CB 2.306 40.111 38.000 -0.325 0.000 1.248 170 I HN 0.442 nan 8.210 nan 0.000 0.424 171 K N 3.759 123.987 120.400 -0.287 0.000 2.367 171 K HA 0.464 4.790 4.320 0.010 0.000 0.263 171 K C -0.921 175.694 176.600 0.025 0.000 1.000 171 K CA -0.203 56.005 56.287 -0.132 0.000 0.891 171 K CB 1.553 33.988 32.500 -0.109 0.000 1.117 171 K HN 0.714 nan 8.250 nan 0.000 0.443 172 T N 1.826 116.412 114.554 0.054 0.000 2.888 172 T HA 0.376 4.732 4.350 0.010 0.000 0.284 172 T C 0.087 174.844 174.700 0.095 0.000 1.017 172 T CA -0.622 61.555 62.100 0.129 0.000 1.022 172 T CB 0.966 69.901 68.868 0.111 0.000 1.013 172 T HN 0.764 nan 8.240 nan 0.000 0.465 173 c N 3.652 122.290 118.600 0.063 0.000 3.642 173 c HA 0.419 4.995 4.570 0.010 0.000 0.305 173 c C 1.712 175.830 174.090 0.047 0.000 1.492 173 c CA -0.400 55.957 56.329 0.046 0.000 1.809 173 c CB -1.016 41.500 42.510 0.010 0.000 2.639 173 c HN 0.826 nan 8.230 nan 0.000 0.672 174 L N 0.450 121.690 121.223 0.028 0.000 2.731 174 L HA 0.290 4.635 4.340 0.010 0.000 0.240 174 L C 1.537 178.406 176.870 -0.003 0.000 1.120 174 L CA 0.209 55.052 54.840 0.005 0.000 0.913 174 L CB -0.191 41.835 42.059 -0.055 0.000 1.213 174 L HN 0.396 nan 8.230 nan 0.000 0.515 175 G N 0.684 109.497 108.800 0.021 0.000 2.491 175 G HA2 0.357 4.322 3.960 0.010 0.000 0.238 175 G HA3 0.357 4.322 3.960 0.010 0.000 0.238 175 G C -0.619 174.268 174.900 -0.023 0.000 1.277 175 G CA -0.003 45.082 45.100 -0.025 0.000 0.851 175 G HN -0.104 nan 8.290 nan 0.000 0.573 176 V N 2.154 122.031 119.914 -0.061 0.000 2.588 176 V HA 0.196 4.322 4.120 0.010 0.000 0.304 176 V C -0.815 175.271 176.094 -0.014 0.000 1.042 176 V CA -0.970 61.321 62.300 -0.015 0.000 0.877 176 V CB 1.702 33.538 31.823 0.022 0.000 0.996 176 V HN 0.692 nan 8.190 nan 0.000 0.425 177 Y N 6.291 126.505 120.300 -0.142 0.000 2.587 177 Y HA 0.342 4.898 4.550 0.009 0.000 0.344 177 Y C 0.935 176.879 175.900 0.073 0.000 1.061 177 Y CA -0.569 57.483 58.100 -0.079 0.000 1.370 177 Y CB 0.679 39.114 38.460 -0.041 0.000 1.163 177 Y HN 0.657 nan 8.280 nan 0.000 0.527 178 I N 3.218 123.714 120.570 -0.122 0.000 3.856 178 I HA 0.266 4.442 4.170 0.010 0.000 0.330 178 I C 1.597 177.688 176.117 -0.043 0.000 1.546 178 I CA -0.316 61.019 61.300 0.059 0.000 1.132 178 I CB 0.156 38.196 38.000 0.068 0.000 1.157 178 I HN 0.500 nan 8.210 nan 0.000 0.440 179 K N 2.005 122.092 120.400 -0.523 0.000 2.089 179 K HA -0.189 4.137 4.320 0.010 0.000 0.210 179 K C 1.367 177.847 176.600 -0.200 0.000 1.048 179 K CA 1.900 57.943 56.287 -0.408 0.000 0.926 179 K CB 0.074 32.166 32.500 -0.680 0.000 0.714 179 K HN 0.403 nan 8.250 nan 0.000 0.448 180 E N -0.449 119.608 120.200 -0.239 0.000 2.516 180 E HA -0.115 4.241 4.350 0.010 0.000 0.199 180 E C 1.160 177.535 176.600 -0.375 0.000 1.069 180 E CA 0.720 56.948 56.400 -0.287 0.000 0.876 180 E CB 0.002 29.481 29.700 -0.369 0.000 0.843 180 E HN 0.414 nan 8.360 nan 0.000 0.530 181 F N -0.378 119.555 119.950 -0.029 0.000 2.637 181 F HA 0.132 4.665 4.527 0.010 0.000 0.284 181 F C 1.500 177.243 175.800 -0.094 0.000 1.105 181 F CA -0.234 57.769 58.000 0.006 0.000 1.356 181 F CB 0.028 39.047 39.000 0.032 0.000 1.096 181 F HN -0.258 nan 8.300 nan 0.000 0.616 182 S N -0.112 115.651 115.700 0.105 0.000 2.566 182 S HA -0.038 4.438 4.470 0.010 0.000 0.280 182 S C 0.902 175.498 174.600 -0.006 0.000 1.343 182 S CA -0.297 57.937 58.200 0.057 0.000 1.036 182 S CB 0.250 63.508 63.200 0.095 0.000 0.866 182 S HN 0.170 nan 8.310 nan 0.000 0.526 183 F N 1.882 121.882 119.950 0.084 0.000 2.558 183 F HA 0.239 4.772 4.527 0.009 0.000 0.298 183 F C 1.623 177.454 175.800 0.052 0.000 1.119 183 F CA 0.568 58.604 58.000 0.060 0.000 1.451 183 F CB 0.228 39.259 39.000 0.051 0.000 1.091 183 F HN 0.298 nan 8.300 nan 0.000 0.563 184 R N 0.170 120.806 120.500 0.226 0.000 2.587 184 R HA 0.216 4.562 4.340 0.010 0.000 0.283 184 R C -2.194 174.171 176.300 0.107 0.000 1.472 184 R CA -1.343 54.852 56.100 0.158 0.000 1.578 184 R CB 0.298 30.702 30.300 0.173 0.000 1.130 184 R HN 0.034 nan 8.270 nan 0.000 0.602 185 P HA -0.198 nan 4.420 nan 0.000 0.218 185 P C 0.979 178.312 177.300 0.054 0.000 1.148 185 P CA 1.223 64.343 63.100 0.032 0.000 0.822 185 P CB 0.221 31.930 31.700 0.016 0.000 0.784 186 D N -0.090 120.355 120.400 0.074 0.000 2.263 186 D HA -0.214 4.432 4.640 0.010 0.000 0.208 186 D C 1.368 177.735 176.300 0.111 0.000 0.971 186 D CA 1.035 55.086 54.000 0.085 0.000 0.867 186 D CB -0.810 40.037 40.800 0.079 0.000 0.929 186 D HN 0.303 nan 8.370 nan 0.000 0.492 187 Q N -0.100 119.776 119.800 0.127 0.000 2.488 187 Q HA -0.040 4.306 4.340 0.010 0.000 0.211 187 Q C -0.171 175.913 176.000 0.140 0.000 0.967 187 Q CA 0.176 56.075 55.803 0.160 0.000 0.926 187 Q CB 0.024 28.883 28.738 0.202 0.000 0.992 187 Q HN 0.177 nan 8.270 nan 0.000 0.506 188 E N 1.395 121.669 120.200 0.124 0.000 2.238 188 E HA -0.228 4.128 4.350 0.010 0.000 0.219 188 E C -0.515 176.183 176.600 0.163 0.000 1.275 188 E CA 0.793 57.305 56.400 0.187 0.000 0.714 188 E CB -1.476 28.373 29.700 0.249 0.000 1.154 188 E HN 0.560 nan 8.360 nan 0.000 0.363 189 E N 0.013 120.241 120.200 0.047 0.000 2.360 189 E HA 0.237 4.593 4.350 0.010 0.000 0.269 189 E C -0.525 176.091 176.600 0.027 0.000 1.022 189 E CA -0.208 56.213 56.400 0.035 0.000 0.887 189 E CB 0.856 30.577 29.700 0.034 0.000 0.990 189 E HN -0.027 nan 8.360 nan 0.000 0.426 190 V N 6.058 125.985 119.914 0.021 0.000 2.409 190 V HA 0.201 4.327 4.120 0.010 0.000 0.291 190 V C -0.513 175.546 176.094 -0.058 0.000 1.020 190 V CA -0.788 61.494 62.300 -0.030 0.000 0.848 190 V CB 1.391 33.148 31.823 -0.109 0.000 0.990 190 V HN 0.578 nan 8.190 nan 0.000 0.430 191 L N 7.357 128.546 121.223 -0.057 0.000 2.265 191 L HA 0.573 4.919 4.340 0.010 0.000 0.288 191 L C -0.345 176.471 176.870 -0.089 0.000 1.058 191 L CA 0.422 55.223 54.840 -0.065 0.000 0.809 191 L CB 0.744 42.755 42.059 -0.080 0.000 1.179 191 L HN 0.500 nan 8.230 nan 0.000 0.429 192 I N 7.850 128.348 120.570 -0.119 0.000 2.336 192 I HA 0.382 4.558 4.170 0.010 0.000 0.292 192 I C -2.002 173.952 176.117 -0.271 0.000 0.991 192 I CA -1.976 59.232 61.300 -0.154 0.000 1.227 192 I CB 1.609 39.542 38.000 -0.112 0.000 1.366 192 I HN 0.519 nan 8.210 nan 0.000 0.466 193 P HA 0.043 nan 4.420 nan 0.000 0.271 193 P C 0.740 177.584 177.300 -0.760 0.000 1.218 193 P CA -0.109 62.455 63.100 -0.894 0.000 0.780 193 P CB 1.002 31.906 31.700 -1.326 0.000 0.901 194 G N 1.612 109.962 108.800 -0.750 0.000 2.559 194 G HA2 -0.212 3.754 3.960 0.010 0.000 0.216 194 G HA3 -0.212 3.754 3.960 0.010 0.000 0.216 194 G C 0.832 175.605 174.900 -0.210 0.000 1.126 194 G CA 0.269 45.175 45.100 -0.324 0.000 0.778 194 G HN 0.648 nan 8.290 nan 0.000 0.543 195 Y N -0.442 119.733 120.300 -0.208 0.000 2.466 195 Y HA 0.429 4.984 4.550 0.008 0.000 0.272 195 Y C 0.857 176.640 175.900 -0.194 0.000 1.169 195 Y CA -1.273 56.718 58.100 -0.182 0.000 1.285 195 Y CB -0.329 38.017 38.460 -0.190 0.000 1.078 195 Y HN 0.171 nan 8.280 nan 0.000 0.523 196 E N 1.676 121.714 120.200 -0.271 0.000 2.316 196 E HA 0.360 4.715 4.350 0.010 0.000 0.275 196 E C -1.017 175.280 176.600 -0.504 0.000 1.029 196 E CA -0.395 55.809 56.400 -0.327 0.000 0.871 196 E CB 0.899 30.375 29.700 -0.373 0.000 1.022 196 E HN 0.143 nan 8.360 nan 0.000 0.418 197 V N 5.164 124.777 119.914 -0.502 0.000 2.630 197 V HA 0.251 4.377 4.120 0.010 0.000 0.305 197 V C -1.051 174.610 176.094 -0.722 0.000 1.046 197 V CA -0.571 61.432 62.300 -0.495 0.000 0.934 197 V CB 1.155 32.847 31.823 -0.219 0.000 1.003 197 V HN 0.590 nan 8.190 nan 0.000 0.451 198 Y N 2.704 122.937 120.300 -0.111 0.000 2.345 198 Y HA 0.376 4.931 4.550 0.008 0.000 0.331 198 Y C 1.038 176.890 175.900 -0.081 0.000 0.959 198 Y CA -0.610 57.425 58.100 -0.109 0.000 1.204 198 Y CB 1.400 39.761 38.460 -0.164 0.000 1.135 198 Y HN 0.603 nan 8.280 nan 0.000 0.477 199 Q N 1.239 121.062 119.800 0.038 0.000 2.444 199 Q HA -0.001 4.345 4.340 0.010 0.000 0.206 199 Q C 0.215 176.243 176.000 0.046 0.000 0.948 199 Q CA 0.347 56.169 55.803 0.031 0.000 0.946 199 Q CB 0.433 29.180 28.738 0.015 0.000 1.027 199 Q HN 0.221 nan 8.270 nan 0.000 0.513 200 K N 0.880 121.318 120.400 0.062 0.000 2.502 200 K HA 0.345 4.671 4.320 0.010 0.000 0.254 200 K C -1.733 174.880 176.600 0.022 0.000 0.947 200 K CA -0.583 55.740 56.287 0.061 0.000 0.834 200 K CB 1.522 34.090 32.500 0.112 0.000 1.112 200 K HN -0.212 nan 8.250 nan 0.000 0.427 201 V N 5.049 124.916 119.914 -0.079 0.000 2.443 201 V HA 0.564 4.689 4.120 0.010 0.000 0.293 201 V C -0.676 175.334 176.094 -0.140 0.000 1.021 201 V CA -0.814 61.346 62.300 -0.233 0.000 0.848 201 V CB 1.500 32.856 31.823 -0.778 0.000 0.998 201 V HN 0.731 nan 8.190 nan 0.000 0.424 202 R N 2.611 123.121 120.500 0.016 0.000 2.476 202 R HA 0.575 4.921 4.340 0.010 0.000 0.305 202 R C -0.618 175.731 176.300 0.082 0.000 0.965 202 R CA -0.330 55.801 56.100 0.053 0.000 0.867 202 R CB 1.790 32.113 30.300 0.039 0.000 1.176 202 R HN 0.704 nan 8.270 nan 0.000 0.447 203 T N 4.309 118.917 114.554 0.090 0.000 2.832 203 T HA 0.185 4.541 4.350 0.010 0.000 0.296 203 T C -0.493 174.260 174.700 0.088 0.000 0.968 203 T CA -0.077 62.090 62.100 0.112 0.000 1.107 203 T CB 1.013 69.973 68.868 0.154 0.000 0.916 203 T HN 0.490 nan 8.240 nan 0.000 0.517 204 Q N 2.006 121.858 119.800 0.086 0.000 2.320 204 Q HA 0.543 4.889 4.340 0.010 0.000 0.268 204 Q C 0.642 176.675 176.000 0.056 0.000 1.023 204 Q CA -0.801 55.035 55.803 0.055 0.000 0.744 204 Q CB 2.045 30.811 28.738 0.047 0.000 1.246 204 Q HN 1.012 nan 8.270 nan 0.000 0.462 205 G N 0.978 109.793 108.800 0.024 0.000 2.645 205 G HA2 -0.345 3.621 3.960 0.010 0.000 0.246 205 G HA3 -0.345 3.621 3.960 0.010 0.000 0.246 205 G C -0.027 174.947 174.900 0.124 0.000 1.322 205 G CA 0.112 45.182 45.100 -0.050 0.000 0.898 205 G HN 0.756 nan 8.290 nan 0.000 0.573 206 Y N 0.718 121.054 120.300 0.060 0.000 2.448 206 Y HA 0.074 4.631 4.550 0.011 0.000 0.289 206 Y C 2.346 178.301 175.900 0.093 0.000 1.114 206 Y CA 0.705 58.849 58.100 0.074 0.000 1.235 206 Y CB 0.180 38.673 38.460 0.056 0.000 1.045 206 Y HN 0.556 nan 8.280 nan 0.000 0.554 207 N N -0.520 118.318 118.700 0.230 0.000 2.291 207 N HA 0.101 4.846 4.740 0.010 0.000 0.244 207 N C -0.776 174.829 175.510 0.159 0.000 1.216 207 N CA -0.111 53.059 53.050 0.199 0.000 0.879 207 N CB 0.195 38.826 38.487 0.240 0.000 1.167 207 N HN 0.142 nan 8.380 nan 0.000 0.515 208 E N 0.556 120.820 120.200 0.107 0.000 2.210 208 E HA 0.500 4.856 4.350 0.010 0.000 0.266 208 E C -1.113 175.503 176.600 0.027 0.000 0.883 208 E CA -0.673 55.763 56.400 0.059 0.000 0.761 208 E CB 1.847 31.595 29.700 0.081 0.000 1.156 208 E HN 0.155 nan 8.360 nan 0.000 0.412 209 I N 3.860 124.397 120.570 -0.054 0.000 2.478 209 I HA 0.271 4.447 4.170 0.010 0.000 0.287 209 I C -1.034 175.142 176.117 0.098 0.000 1.042 209 I CA -0.798 60.492 61.300 -0.018 0.000 1.067 209 I CB 1.335 39.233 38.000 -0.170 0.000 1.233 209 I HN 0.473 nan 8.210 nan 0.000 0.431 210 F N 7.670 127.610 119.950 -0.018 0.000 2.405 210 F HA 0.547 5.079 4.527 0.009 0.000 0.355 210 F C -0.885 174.883 175.800 -0.053 0.000 1.121 210 F CA -0.324 57.669 58.000 -0.012 0.000 1.112 210 F CB 0.667 39.663 39.000 -0.007 0.000 1.126 210 F HN 0.226 nan 8.300 nan 0.000 0.481 211 L N 6.316 127.315 121.223 -0.373 0.000 2.313 211 L HA 0.479 4.824 4.340 0.010 0.000 0.283 211 L C -0.808 175.817 176.870 -0.409 0.000 1.013 211 L CA -0.584 54.035 54.840 -0.369 0.000 0.816 211 L CB 1.567 43.226 42.059 -0.667 0.000 1.236 211 L HN 0.595 nan 8.230 nan 0.000 0.419 212 D N 0.453 120.796 120.400 -0.095 0.000 2.752 212 D HA 0.244 4.890 4.640 0.010 0.000 0.313 212 D C -0.197 176.174 176.300 0.119 0.000 1.225 212 D CA -0.231 53.766 54.000 -0.006 0.000 0.976 212 D CB 2.181 43.038 40.800 0.094 0.000 1.443 212 D HN 0.344 nan 8.370 nan 0.000 0.515 213 S N 0.247 116.001 115.700 0.091 0.000 3.711 213 S HA -0.087 4.388 4.470 0.010 0.000 0.374 213 S C -2.607 172.017 174.600 0.040 0.000 0.969 213 S CA 0.161 58.398 58.200 0.063 0.000 1.198 213 S CB -0.948 62.288 63.200 0.059 0.000 0.903 213 S HN 0.357 nan 8.310 nan 0.000 0.493 214 P HA 0.332 nan 4.420 nan 0.000 0.271 214 P C -0.453 176.775 177.300 -0.120 0.000 1.216 214 P CA 0.016 63.058 63.100 -0.096 0.000 0.776 214 P CB 0.973 32.669 31.700 -0.007 0.000 0.881 215 K N 1.979 122.262 120.400 -0.195 0.000 2.508 215 K HA 0.420 4.746 4.320 0.010 0.000 0.260 215 K C -0.805 175.720 176.600 -0.125 0.000 0.949 215 K CA -1.095 55.119 56.287 -0.121 0.000 0.834 215 K CB 2.396 34.842 32.500 -0.091 0.000 1.365 215 K HN 0.322 nan 8.250 nan 0.000 0.437 216 R N 2.783 123.246 120.500 -0.063 0.000 2.410 216 R HA 0.262 4.608 4.340 0.010 0.000 0.288 216 R C -1.145 175.130 176.300 -0.043 0.000 1.051 216 R CA -0.315 55.774 56.100 -0.018 0.000 1.021 216 R CB 0.970 31.274 30.300 0.007 0.000 1.032 216 R HN 0.685 nan 8.270 nan 0.000 0.481 217 K N 3.336 123.714 120.400 -0.037 0.000 2.513 217 K HA 0.152 4.478 4.320 0.010 0.000 0.251 217 K C -1.164 175.381 176.600 -0.092 0.000 0.939 217 K CA -0.763 55.485 56.287 -0.065 0.000 0.793 217 K CB 1.657 34.116 32.500 -0.069 0.000 1.241 217 K HN 0.546 nan 8.250 nan 0.000 0.431 218 K N 1.844 122.179 120.400 -0.108 0.000 2.550 218 K HA -0.004 4.321 4.320 0.010 0.000 0.280 218 K C -0.531 175.978 176.600 -0.152 0.000 0.987 218 K CA 0.601 56.803 56.287 -0.141 0.000 1.048 218 K CB 0.441 32.871 32.500 -0.117 0.000 0.879 218 K HN 0.530 nan 8.250 nan 0.000 0.491 219 S N 2.485 118.063 115.700 -0.203 0.000 2.652 219 S HA 0.087 4.563 4.470 0.010 0.000 0.270 219 S C 0.913 175.390 174.600 -0.205 0.000 1.243 219 S CA -0.723 57.357 58.200 -0.199 0.000 0.999 219 S CB 1.062 64.102 63.200 -0.267 0.000 0.973 219 S HN 0.706 nan 8.310 nan 0.000 0.544 220 N N -0.606 117.963 118.700 -0.218 0.000 2.270 220 N HA 0.005 4.751 4.740 0.010 0.000 0.181 220 N C -0.677 174.549 175.510 -0.472 0.000 1.016 220 N CA 0.905 53.754 53.050 -0.334 0.000 0.870 220 N CB 0.019 38.279 38.487 -0.379 0.000 0.979 220 N HN 0.472 nan 8.380 nan 0.000 0.431 221 Y N 0.018 120.150 120.300 -0.280 0.000 2.409 221 Y HA 0.449 5.002 4.550 0.006 0.000 0.339 221 Y C -0.461 175.194 175.900 -0.409 0.000 1.033 221 Y CA -1.111 56.789 58.100 -0.332 0.000 1.094 221 Y CB 1.503 39.680 38.460 -0.470 0.000 1.210 221 Y HN -0.150 nan 8.280 nan 0.000 0.456 222 N N 0.336 118.934 118.700 -0.169 0.000 2.478 222 N HA 0.295 5.041 4.740 0.010 0.000 0.291 222 N C -1.190 174.219 175.510 -0.168 0.000 1.090 222 N CA -0.472 52.437 53.050 -0.236 0.000 0.911 222 N CB 0.988 39.366 38.487 -0.182 0.000 1.546 222 N HN 0.717 nan 8.380 nan 0.000 0.500 223 c N 2.789 121.271 118.600 -0.197 0.000 4.268 223 c HA -0.162 4.414 4.570 0.010 0.000 0.299 223 c C 1.797 175.876 174.090 -0.018 0.000 1.429 223 c CA 0.248 56.566 56.329 -0.018 0.000 2.018 223 c CB -2.715 39.802 42.510 0.012 0.000 1.277 223 c HN 0.799 nan 8.230 nan 0.000 0.767 224 L N -0.188 120.986 121.223 -0.081 0.000 2.042 224 L HA -0.095 4.251 4.340 0.010 0.000 0.210 224 L C 1.713 178.401 176.870 -0.303 0.000 1.076 224 L CA 2.256 56.966 54.840 -0.217 0.000 0.749 224 L CB -0.376 41.465 42.059 -0.364 0.000 0.893 224 L HN 0.581 nan 8.230 nan 0.000 0.432 225 Y N -0.927 119.477 120.300 0.173 0.000 2.658 225 Y HA 0.340 4.895 4.550 0.009 0.000 0.276 225 Y C 1.362 177.292 175.900 0.051 0.000 1.167 225 Y CA -0.289 57.879 58.100 0.112 0.000 1.230 225 Y CB -0.820 37.720 38.460 0.132 0.000 1.144 225 Y HN 0.163 nan 8.280 nan 0.000 0.529 226 S N 0.000 115.777 115.700 0.128 0.000 2.498 226 S HA 0.000 4.476 4.470 0.010 0.000 0.327 226 S CA 0.000 58.230 58.200 0.050 0.000 1.107 226 S CB 0.000 63.221 63.200 0.036 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517