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 2uyg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.495 176.300 0.325 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 V N 5.933 126.021 119.914 0.291 0.000 2.495 2 V HA 0.697 4.818 4.120 0.002 0.000 0.298 2 V C -1.684 174.431 176.094 0.036 0.000 1.031 2 V CA -0.569 61.848 62.300 0.195 0.000 0.871 2 V CB 1.859 33.751 31.823 0.115 0.000 0.988 2 V HN 0.895 nan 8.190 nan 0.000 0.432 3 L N 7.281 128.341 121.223 -0.271 0.000 2.275 3 L HA 0.583 4.925 4.340 0.002 0.000 0.288 3 L C -0.686 176.010 176.870 -0.291 0.000 1.046 3 L CA -0.552 53.933 54.840 -0.590 0.000 0.805 3 L CB 1.329 42.701 42.059 -1.145 0.000 1.193 3 L HN 0.691 nan 8.230 nan 0.000 0.426 4 I N 6.529 126.957 120.570 -0.235 0.000 2.328 4 I HA 0.326 4.497 4.170 0.002 0.000 0.287 4 I C -0.590 175.301 176.117 -0.377 0.000 1.012 4 I CA -0.432 60.755 61.300 -0.188 0.000 1.195 4 I CB 1.445 39.441 38.000 -0.005 0.000 1.350 4 I HN 0.438 nan 8.210 nan 0.000 0.464 5 L N 6.668 127.725 121.223 -0.276 0.000 2.333 5 L HA 0.482 4.823 4.340 0.002 0.000 0.280 5 L C -0.730 176.049 176.870 -0.153 0.000 1.004 5 L CA -0.528 54.182 54.840 -0.218 0.000 0.820 5 L CB 1.783 43.798 42.059 -0.072 0.000 1.247 5 L HN 0.566 nan 8.230 nan 0.000 0.416 6 N N 0.958 119.578 118.700 -0.133 0.000 2.284 6 N HA 0.621 5.362 4.740 0.002 0.000 0.300 6 N C -0.006 175.524 175.510 0.034 0.000 1.047 6 N CA -0.449 52.568 53.050 -0.055 0.000 0.821 6 N CB 2.199 40.628 38.487 -0.096 0.000 1.337 6 N HN 0.666 nan 8.380 nan 0.000 0.482 7 G N 0.629 109.444 108.800 0.025 0.000 2.543 7 G HA2 0.434 4.395 3.960 0.002 0.000 0.267 7 G HA3 0.434 4.395 3.960 0.002 0.000 0.267 7 G C -2.522 172.395 174.900 0.029 0.000 1.406 7 G CA -1.220 43.894 45.100 0.023 0.000 1.048 7 G HN 0.302 nan 8.290 nan 0.000 0.548 8 P HA 0.057 nan 4.420 nan 0.000 0.267 8 P C -0.140 177.167 177.300 0.012 0.000 1.200 8 P CA 0.186 63.289 63.100 0.004 0.000 0.772 8 P CB 0.562 32.255 31.700 -0.012 0.000 0.855 9 N N -0.182 118.517 118.700 -0.001 0.000 2.955 9 N HA -0.179 4.562 4.740 0.002 0.000 0.230 9 N C 1.010 176.492 175.510 -0.048 0.000 0.891 9 N CA 0.975 54.013 53.050 -0.021 0.000 1.002 9 N CB -1.822 36.654 38.487 -0.019 0.000 1.063 9 N HN 0.384 nan 8.380 nan 0.000 0.601 10 L N 1.767 122.981 121.223 -0.015 0.000 2.275 10 L HA -0.085 4.256 4.340 0.002 0.000 0.215 10 L C 2.136 179.012 176.870 0.010 0.000 1.119 10 L CA 1.388 56.221 54.840 -0.011 0.000 0.790 10 L CB -0.451 41.635 42.059 0.046 0.000 0.919 10 L HN 0.339 nan 8.230 nan 0.000 0.443 11 N N 1.067 119.784 118.700 0.027 0.000 2.430 11 N HA -0.206 4.535 4.740 0.002 0.000 0.186 11 N C 1.327 176.840 175.510 0.006 0.000 1.032 11 N CA 1.314 54.385 53.050 0.035 0.000 0.893 11 N CB -0.393 38.124 38.487 0.050 0.000 0.957 11 N HN 0.420 nan 8.380 nan 0.000 0.442 12 L N -0.095 121.113 121.223 -0.025 0.000 2.667 12 L HA 0.254 4.595 4.340 0.002 0.000 0.232 12 L C 0.159 176.995 176.870 -0.056 0.000 1.138 12 L CA -0.667 54.152 54.840 -0.034 0.000 0.921 12 L CB -0.125 41.913 42.059 -0.035 0.000 1.180 12 L HN 0.014 nan 8.230 nan 0.000 0.487 13 L N 1.295 122.477 121.223 -0.068 0.000 2.559 13 L HA 0.119 4.460 4.340 0.002 0.000 0.282 13 L C 1.251 178.109 176.870 -0.020 0.000 1.232 13 L CA 1.684 56.485 54.840 -0.065 0.000 0.885 13 L CB 0.114 42.151 42.059 -0.036 0.000 1.131 13 L HN 0.391 nan 8.230 nan 0.000 0.498 14 G N 3.625 112.427 108.800 0.003 0.000 2.604 14 G HA2 -0.225 3.736 3.960 0.002 0.000 0.205 14 G HA3 -0.225 3.736 3.960 0.002 0.000 0.205 14 G C 1.365 176.279 174.900 0.024 0.000 1.186 14 G CA 0.133 45.243 45.100 0.017 0.000 0.753 14 G HN 0.478 nan 8.290 nan 0.000 0.526 15 R N 1.238 121.747 120.500 0.014 0.000 2.100 15 R HA 0.060 4.401 4.340 0.002 0.000 0.220 15 R C 1.574 177.896 176.300 0.037 0.000 1.091 15 R CA 0.874 56.987 56.100 0.022 0.000 0.986 15 R CB -0.179 30.129 30.300 0.013 0.000 0.888 15 R HN 0.664 nan 8.270 nan 0.000 0.444 16 R N 2.130 122.647 120.500 0.028 0.000 2.248 16 R HA 0.128 4.469 4.340 0.002 0.000 0.337 16 R C -0.774 175.627 176.300 0.168 0.000 1.085 16 R CA -0.231 55.903 56.100 0.056 0.000 0.934 16 R CB 0.559 30.841 30.300 -0.030 0.000 1.034 16 R HN -0.135 nan 8.270 nan 0.000 0.465 17 E N 1.756 122.049 120.200 0.155 0.000 9.197 17 E HA -0.160 4.191 4.350 0.002 0.000 0.478 17 E C -2.311 174.352 176.600 0.104 0.000 1.409 17 E CA 0.915 57.402 56.400 0.145 0.000 2.454 17 E CB -0.529 29.290 29.700 0.199 0.000 1.029 17 E HN 0.646 nan 8.360 nan 0.000 0.289 18 P HA 0.201 nan 4.420 nan 0.000 0.194 18 P C 0.586 177.916 177.300 0.050 0.000 1.065 18 P CA 0.393 63.527 63.100 0.057 0.000 0.924 18 P CB 0.128 31.850 31.700 0.037 0.000 0.748 19 E N -0.135 120.080 120.200 0.025 0.000 2.435 19 E HA 0.038 4.389 4.350 0.002 0.000 0.195 19 E C 1.837 178.420 176.600 -0.029 0.000 1.029 19 E CA 0.218 56.621 56.400 0.005 0.000 0.865 19 E CB -0.099 29.599 29.700 -0.003 0.000 0.833 19 E HN -0.036 nan 8.360 nan 0.000 0.510 20 V N -0.316 119.568 119.914 -0.049 0.000 2.256 20 V HA -0.189 3.932 4.120 0.002 0.000 0.240 20 V C 1.728 177.691 176.094 -0.218 0.000 1.036 20 V CA 1.487 63.678 62.300 -0.182 0.000 1.008 20 V CB -0.591 31.061 31.823 -0.285 0.000 0.648 20 V HN 0.208 nan 8.190 nan 0.000 0.453 21 Y N 0.273 120.593 120.300 0.035 0.000 2.503 21 Y HA 0.495 5.046 4.550 0.002 0.000 0.277 21 Y C 1.452 177.383 175.900 0.052 0.000 1.102 21 Y CA 0.745 58.875 58.100 0.050 0.000 1.261 21 Y CB 0.200 38.696 38.460 0.059 0.000 1.096 21 Y HN 0.447 nan 8.280 nan 0.000 0.546 22 G N 0.792 109.696 108.800 0.173 0.000 2.610 22 G HA2 -0.203 3.758 3.960 0.002 0.000 0.304 22 G HA3 -0.203 3.758 3.960 0.002 0.000 0.304 22 G C 0.445 175.409 174.900 0.106 0.000 1.309 22 G CA -0.239 44.933 45.100 0.119 0.000 0.906 22 G HN 0.268 nan 8.290 nan 0.000 0.521 23 R N -0.903 119.643 120.500 0.076 0.000 2.282 23 R HA 0.234 4.575 4.340 0.002 0.000 0.195 23 R C 1.401 177.723 176.300 0.036 0.000 0.909 23 R CA 0.958 57.089 56.100 0.051 0.000 1.039 23 R CB -0.174 30.150 30.300 0.039 0.000 1.015 23 R HN 0.986 nan 8.270 nan 0.000 0.513 24 T N 2.082 116.660 114.554 0.041 0.000 2.884 24 T HA 0.145 4.496 4.350 0.002 0.000 0.298 24 T C 0.427 175.126 174.700 -0.002 0.000 0.998 24 T CA -0.201 61.906 62.100 0.012 0.000 1.124 24 T CB 1.322 70.194 68.868 0.007 0.000 0.931 24 T HN 0.375 nan 8.240 nan 0.000 0.531 25 T N 2.965 117.501 114.554 -0.029 0.000 2.862 25 T HA 0.384 4.735 4.350 0.002 0.000 0.276 25 T C 1.265 175.934 174.700 -0.052 0.000 0.974 25 T CA -0.920 61.161 62.100 -0.032 0.000 0.966 25 T CB 0.869 69.716 68.868 -0.035 0.000 1.072 25 T HN 0.457 nan 8.240 nan 0.000 0.538 26 L N 0.487 121.691 121.223 -0.032 0.000 2.056 26 L HA 0.092 4.433 4.340 0.002 0.000 0.207 26 L C 2.665 179.466 176.870 -0.115 0.000 1.078 26 L CA 1.720 56.553 54.840 -0.012 0.000 0.749 26 L CB -1.093 41.002 42.059 0.061 0.000 0.901 26 L HN 0.842 nan 8.230 nan 0.000 0.433 27 E N -0.430 119.704 120.200 -0.110 0.000 2.058 27 E HA -0.279 4.072 4.350 0.002 0.000 0.194 27 E C 2.021 178.481 176.600 -0.233 0.000 0.997 27 E CA 1.768 58.066 56.400 -0.170 0.000 0.801 27 E CB -0.132 29.504 29.700 -0.106 0.000 0.746 27 E HN 0.625 nan 8.360 nan 0.000 0.450 28 E N 0.665 120.755 120.200 -0.183 0.000 2.150 28 E HA -0.127 4.224 4.350 0.002 0.000 0.193 28 E C 2.192 178.625 176.600 -0.277 0.000 0.985 28 E CA 0.333 56.615 56.400 -0.196 0.000 0.814 28 E CB 0.007 29.629 29.700 -0.130 0.000 0.752 28 E HN 0.213 nan 8.360 nan 0.000 0.466 29 L N 1.313 122.363 121.223 -0.289 0.000 2.056 29 L HA -0.209 4.132 4.340 0.002 0.000 0.207 29 L C 2.328 178.818 176.870 -0.633 0.000 1.078 29 L CA 1.600 56.216 54.840 -0.373 0.000 0.749 29 L CB -0.276 41.623 42.059 -0.267 0.000 0.901 29 L HN 0.205 nan 8.230 nan 0.000 0.433 30 E N -0.031 119.609 120.200 -0.932 0.000 2.072 30 E HA -0.195 4.156 4.350 0.002 0.000 0.191 30 E C 2.061 178.288 176.600 -0.622 0.000 0.985 30 E CA 1.085 56.728 56.400 -1.260 0.000 0.801 30 E CB -0.394 28.493 29.700 -1.356 0.000 0.750 30 E HN 0.484 nan 8.360 nan 0.000 0.452 31 A N 1.369 123.909 122.820 -0.467 0.000 1.972 31 A HA -0.122 4.199 4.320 0.002 0.000 0.219 31 A C 2.183 179.512 177.584 -0.425 0.000 1.169 31 A CA 0.958 52.785 52.037 -0.349 0.000 0.635 31 A CB -0.402 18.438 19.000 -0.267 0.000 0.810 31 A HN 0.163 nan 8.150 nan 0.000 0.446 32 L N -0.327 120.561 121.223 -0.559 0.000 2.017 32 L HA -0.174 4.167 4.340 0.002 0.000 0.208 32 L C 2.743 179.049 176.870 -0.941 0.000 1.073 32 L CA 1.550 55.825 54.840 -0.941 0.000 0.745 32 L CB -1.473 39.946 42.059 -1.067 0.000 0.894 32 L HN 0.527 nan 8.230 nan 0.000 0.432 33 C N -0.427 118.597 119.300 -0.460 0.000 2.413 33 C HA -0.180 4.281 4.460 0.002 0.000 0.276 33 C C 2.759 177.743 174.990 -0.010 0.000 1.236 33 C CA 0.885 59.899 59.018 -0.005 0.000 1.735 33 C CB -0.883 26.954 27.740 0.161 0.000 2.031 33 C HN 0.644 nan 8.230 nan 0.000 0.474 34 E N 1.841 121.967 120.200 -0.123 0.000 2.086 34 E HA -0.275 4.076 4.350 0.002 0.000 0.200 34 E C 2.129 178.696 176.600 -0.054 0.000 1.012 34 E CA 2.200 58.556 56.400 -0.074 0.000 0.812 34 E CB -0.332 29.295 29.700 -0.121 0.000 0.743 34 E HN 0.587 nan 8.360 nan 0.000 0.453 35 A N 0.617 123.349 122.820 -0.146 0.000 1.897 35 A HA -0.109 4.212 4.320 0.002 0.000 0.215 35 A C 1.963 179.565 177.584 0.029 0.000 1.181 35 A CA 1.045 53.014 52.037 -0.114 0.000 0.620 35 A CB -0.994 17.865 19.000 -0.235 0.000 0.821 35 A HN 0.477 nan 8.150 nan 0.000 0.443 36 W N 0.027 121.332 121.300 0.008 0.000 2.388 36 W HA -0.020 4.641 4.660 0.001 0.000 0.294 36 W C 2.436 178.972 176.519 0.027 0.000 1.212 36 W CA 0.759 58.117 57.345 0.022 0.000 1.271 36 W CB -1.346 28.137 29.460 0.039 0.000 1.126 36 W HN 0.420 nan 8.180 nan 0.000 0.535 37 G N -0.030 108.924 108.800 0.256 0.000 2.394 37 G HA2 -0.058 3.903 3.960 0.002 0.000 0.215 37 G HA3 -0.058 3.903 3.960 0.002 0.000 0.215 37 G C 1.777 176.744 174.900 0.111 0.000 1.165 37 G CA 1.446 46.646 45.100 0.167 0.000 0.784 37 G HN 0.215 nan 8.290 nan 0.000 0.535 38 A N 1.884 124.756 122.820 0.087 0.000 1.855 38 A HA -0.041 4.280 4.320 0.002 0.000 0.215 38 A C 2.232 179.849 177.584 0.056 0.000 1.191 38 A CA 1.973 54.042 52.037 0.053 0.000 0.613 38 A CB -0.587 18.428 19.000 0.025 0.000 0.829 38 A HN 0.531 nan 8.150 nan 0.000 0.442 39 E N -0.358 119.886 120.200 0.073 0.000 2.065 39 E HA -0.243 4.108 4.350 0.002 0.000 0.201 39 E C 1.455 178.090 176.600 0.058 0.000 1.016 39 E CA 1.636 58.075 56.400 0.066 0.000 0.818 39 E CB -0.621 29.132 29.700 0.089 0.000 0.749 39 E HN 0.426 nan 8.360 nan 0.000 0.453 40 L N 0.830 122.097 121.223 0.073 0.000 2.660 40 L HA 0.247 4.588 4.340 0.002 0.000 0.238 40 L C 1.063 177.958 176.870 0.041 0.000 1.161 40 L CA 1.217 56.089 54.840 0.054 0.000 0.937 40 L CB -0.393 41.703 42.059 0.062 0.000 1.122 40 L HN 0.436 nan 8.230 nan 0.000 0.435 41 G N -0.471 108.352 108.800 0.039 0.000 2.148 41 G HA2 -0.263 3.698 3.960 0.002 0.000 0.254 41 G HA3 -0.263 3.698 3.960 0.002 0.000 0.254 41 G C -0.067 174.854 174.900 0.035 0.000 0.981 41 G CA 0.400 45.518 45.100 0.029 0.000 0.670 41 G HN 0.247 nan 8.290 nan 0.000 0.528 42 L N 1.591 122.845 121.223 0.051 0.000 2.280 42 L HA 0.703 5.044 4.340 0.002 0.000 0.287 42 L C 1.120 178.035 176.870 0.075 0.000 1.023 42 L CA -0.316 54.563 54.840 0.065 0.000 0.819 42 L CB 1.089 43.195 42.059 0.078 0.000 1.212 42 L HN 0.277 nan 8.230 nan 0.000 0.420 43 G N 2.922 111.766 108.800 0.073 0.000 2.503 43 G HA2 0.516 4.477 3.960 0.002 0.000 0.257 43 G HA3 0.516 4.477 3.960 0.002 0.000 0.257 43 G C -0.770 174.203 174.900 0.123 0.000 1.214 43 G CA -0.108 45.041 45.100 0.082 0.000 0.839 43 G HN 0.707 nan 8.290 nan 0.000 0.559 44 V N 0.033 120.021 119.914 0.123 0.000 2.808 44 V HA 0.770 4.891 4.120 0.002 0.000 0.308 44 V C -0.759 175.421 176.094 0.143 0.000 1.099 44 V CA -1.036 61.352 62.300 0.147 0.000 0.920 44 V CB 1.367 33.278 31.823 0.147 0.000 1.014 44 V HN 0.997 nan 8.190 nan 0.000 0.425 45 V N 6.292 126.294 119.914 0.146 0.000 2.555 45 V HA 0.824 4.945 4.120 0.002 0.000 0.302 45 V C -1.320 174.794 176.094 0.034 0.000 1.038 45 V CA -0.635 61.721 62.300 0.093 0.000 0.887 45 V CB 1.678 33.580 31.823 0.131 0.000 0.991 45 V HN 1.064 nan 8.190 nan 0.000 0.434 46 F N 6.949 126.821 119.950 -0.130 0.000 2.529 46 F HA 0.818 5.346 4.527 0.001 0.000 0.320 46 F C -0.137 175.549 175.800 -0.189 0.000 1.118 46 F CA -0.507 57.412 58.000 -0.133 0.000 0.915 46 F CB 1.475 40.428 39.000 -0.078 0.000 1.161 46 F HN 0.519 nan 8.300 nan 0.000 0.445 47 R N 4.506 124.750 120.500 -0.426 0.000 2.668 47 R HA 0.392 4.733 4.340 0.002 0.000 0.272 47 R C -1.743 174.365 176.300 -0.320 0.000 1.019 47 R CA -1.139 54.705 56.100 -0.427 0.000 0.894 47 R CB 2.545 32.244 30.300 -1.001 0.000 1.228 47 R HN 0.563 nan 8.270 nan 0.000 0.460 48 Q N 1.480 121.282 119.800 0.003 0.000 2.359 48 Q HA 0.474 4.815 4.340 0.002 0.000 0.274 48 Q C -1.634 174.582 176.000 0.360 0.000 1.074 48 Q CA -0.283 55.615 55.803 0.160 0.000 0.810 48 Q CB 3.091 31.897 28.738 0.113 0.000 1.342 48 Q HN 0.708 nan 8.270 nan 0.000 0.427 49 T N 1.449 116.189 114.554 0.310 0.000 2.868 49 T HA 0.445 4.796 4.350 0.002 0.000 0.306 49 T C -0.322 174.446 174.700 0.114 0.000 1.224 49 T CA -0.417 61.809 62.100 0.211 0.000 1.012 49 T CB 1.036 69.930 68.868 0.043 0.000 1.221 49 T HN 0.612 nan 8.240 nan 0.000 0.499 50 N N 1.096 119.861 118.700 0.108 0.000 2.280 50 N HA 0.131 4.872 4.740 0.002 0.000 0.192 50 N C -0.909 174.458 175.510 -0.239 0.000 1.109 50 N CA 0.288 53.296 53.050 -0.070 0.000 0.855 50 N CB 0.374 38.780 38.487 -0.136 0.000 0.974 50 N HN 0.564 nan 8.380 nan 0.000 0.482 51 Y N 1.048 121.298 120.300 -0.082 0.000 2.342 51 Y HA 0.160 4.712 4.550 0.002 0.000 0.338 51 Y C 1.596 177.412 175.900 -0.140 0.000 0.965 51 Y CA -0.736 57.301 58.100 -0.105 0.000 1.159 51 Y CB 1.671 40.048 38.460 -0.137 0.000 1.157 51 Y HN -0.044 nan 8.280 nan 0.000 0.486 52 E N 2.830 123.028 120.200 -0.004 0.000 2.049 52 E HA -0.228 4.123 4.350 0.002 0.000 0.198 52 E C 2.123 178.688 176.600 -0.058 0.000 1.007 52 E CA 1.787 58.157 56.400 -0.049 0.000 0.809 52 E CB -0.157 29.514 29.700 -0.049 0.000 0.749 52 E HN 1.048 nan 8.360 nan 0.000 0.450 53 G N 0.329 109.113 108.800 -0.028 0.000 2.422 53 G HA2 -0.346 3.615 3.960 0.002 0.000 0.218 53 G HA3 -0.346 3.615 3.960 0.002 0.000 0.218 53 G C 1.524 176.324 174.900 -0.168 0.000 1.146 53 G CA 0.998 46.059 45.100 -0.065 0.000 0.769 53 G HN 0.300 nan 8.290 nan 0.000 0.547 54 Q N 0.017 119.673 119.800 -0.240 0.000 2.119 54 Q HA 0.105 4.446 4.340 0.002 0.000 0.201 54 Q C 2.340 177.907 176.000 -0.721 0.000 0.972 54 Q CA 0.873 56.339 55.803 -0.562 0.000 0.847 54 Q CB -0.466 27.878 28.738 -0.656 0.000 0.903 54 Q HN 0.449 nan 8.270 nan 0.000 0.433 55 L N -0.347 120.649 121.223 -0.379 0.000 2.027 55 L HA -0.132 4.209 4.340 0.002 0.000 0.206 55 L C 2.202 179.028 176.870 -0.073 0.000 1.074 55 L CA 1.238 55.989 54.840 -0.150 0.000 0.745 55 L CB -0.295 41.730 42.059 -0.058 0.000 0.898 55 L HN 0.366 nan 8.230 nan 0.000 0.433 56 I N -0.189 120.323 120.570 -0.096 0.000 2.163 56 I HA -0.348 3.823 4.170 0.002 0.000 0.243 56 I C 2.417 178.516 176.117 -0.030 0.000 1.085 56 I CA 1.484 62.755 61.300 -0.047 0.000 1.347 56 I CB -0.297 37.673 38.000 -0.050 0.000 1.044 56 I HN 0.323 nan 8.210 nan 0.000 0.408 57 E N -0.120 120.020 120.200 -0.099 0.000 2.110 57 E HA -0.236 4.115 4.350 0.002 0.000 0.193 57 E C 2.086 178.730 176.600 0.073 0.000 0.988 57 E CA 1.236 57.602 56.400 -0.057 0.000 0.804 57 E CB -0.131 29.489 29.700 -0.133 0.000 0.745 57 E HN 0.517 nan 8.360 nan 0.000 0.458 58 W N 0.469 121.758 121.300 -0.018 0.000 2.358 58 W HA -0.140 4.520 4.660 0.000 0.000 0.303 58 W C 2.428 178.926 176.519 -0.035 0.000 1.208 58 W CA 1.061 58.386 57.345 -0.033 0.000 1.274 58 W CB -1.200 28.223 29.460 -0.061 0.000 1.138 58 W HN 0.038 nan 8.180 nan 0.000 0.515 59 V N 0.495 120.530 119.914 0.202 0.000 2.427 59 V HA -0.255 3.866 4.120 0.002 0.000 0.248 59 V C 1.907 178.072 176.094 0.119 0.000 1.051 59 V CA 2.120 64.489 62.300 0.116 0.000 1.048 59 V CB -0.461 31.400 31.823 0.063 0.000 0.666 59 V HN 0.207 nan 8.190 nan 0.000 0.456 60 Q N -0.246 119.620 119.800 0.110 0.000 2.124 60 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 60 Q C 2.154 178.237 176.000 0.138 0.000 0.977 60 Q CA 2.091 57.964 55.803 0.117 0.000 0.850 60 Q CB -0.072 28.714 28.738 0.080 0.000 0.901 60 Q HN 0.696 nan 8.270 nan 0.000 0.429 61 Q N -1.140 118.730 119.800 0.117 0.000 2.282 61 Q HA 0.212 4.553 4.340 0.002 0.000 0.206 61 Q C 1.362 177.410 176.000 0.081 0.000 0.878 61 Q CA 0.234 56.073 55.803 0.060 0.000 0.944 61 Q CB 0.451 29.249 28.738 0.099 0.000 1.100 61 Q HN 0.345 nan 8.270 nan 0.000 0.509 62 A N 0.014 122.923 122.820 0.148 0.000 1.902 62 A HA -0.256 4.065 4.320 0.002 0.000 0.217 62 A C 1.717 179.474 177.584 0.289 0.000 1.181 62 A CA 1.976 54.158 52.037 0.241 0.000 0.623 62 A CB -0.871 18.203 19.000 0.124 0.000 0.818 62 A HN 0.736 nan 8.150 nan 0.000 0.443 63 H N -1.046 118.124 119.070 0.166 0.000 2.353 63 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 63 H C 1.890 177.268 175.328 0.083 0.000 1.090 63 H CA 1.762 57.881 56.048 0.118 0.000 1.327 63 H CB -0.552 29.257 29.762 0.079 0.000 1.383 63 H HN 0.541 nan 8.280 nan 0.000 0.508 64 Q N 0.222 119.637 119.800 -0.642 0.000 2.170 64 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 64 Q C 1.767 177.683 176.000 -0.140 0.000 0.976 64 Q CA 1.591 57.165 55.803 -0.382 0.000 0.858 64 Q CB 0.030 28.557 28.738 -0.352 0.000 0.907 64 Q HN 0.695 nan 8.270 nan 0.000 0.433 65 E N -1.192 118.970 120.200 -0.063 0.000 2.502 65 E HA 0.009 4.360 4.350 0.002 0.000 0.194 65 E C 0.678 177.112 176.600 -0.276 0.000 1.062 65 E CA 0.305 56.654 56.400 -0.085 0.000 0.867 65 E CB 0.310 30.065 29.700 0.091 0.000 0.888 65 E HN 0.516 nan 8.360 nan 0.000 0.510 66 G N 0.419 109.112 108.800 -0.178 0.000 2.175 66 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 66 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 66 G C 0.053 174.815 174.900 -0.231 0.000 0.982 66 G CA -0.174 44.805 45.100 -0.202 0.000 0.641 66 G HN 0.170 nan 8.290 nan 0.000 0.527 67 F N -0.067 119.892 119.950 0.015 0.000 2.490 67 F HA 0.506 5.036 4.527 0.004 0.000 0.336 67 F C 1.690 177.514 175.800 0.041 0.000 1.178 67 F CA 0.344 58.357 58.000 0.022 0.000 1.301 67 F CB 0.717 39.725 39.000 0.015 0.000 1.175 67 F HN 0.089 nan 8.300 nan 0.000 0.593 68 L N -0.164 121.201 121.223 0.236 0.000 2.966 68 L HA 0.705 5.046 4.340 0.002 0.000 0.262 68 L C -0.106 176.841 176.870 0.128 0.000 1.165 68 L CA 0.197 55.124 54.840 0.145 0.000 0.978 68 L CB 0.267 42.379 42.059 0.089 0.000 1.337 68 L HN 0.598 nan 8.230 nan 0.000 0.563 69 A N 0.442 123.348 122.820 0.144 0.000 2.602 69 A HA 0.765 5.086 4.320 0.002 0.000 0.290 69 A C -1.492 176.122 177.584 0.050 0.000 1.114 69 A CA -0.536 51.558 52.037 0.095 0.000 0.683 69 A CB 1.396 20.448 19.000 0.086 0.000 1.281 69 A HN 0.144 nan 8.150 nan 0.000 0.416 70 I N 0.300 120.879 120.570 0.016 0.000 2.608 70 I HA 0.523 4.694 4.170 0.002 0.000 0.295 70 I C -0.940 175.152 176.117 -0.041 0.000 1.049 70 I CA -1.011 60.261 61.300 -0.047 0.000 1.063 70 I CB 2.297 40.266 38.000 -0.052 0.000 1.248 70 I HN 0.334 nan 8.210 nan 0.000 0.424 71 V N 6.263 126.138 119.914 -0.066 0.000 2.417 71 V HA 0.473 4.594 4.120 0.002 0.000 0.291 71 V C -0.703 175.309 176.094 -0.136 0.000 1.024 71 V CA -0.606 61.642 62.300 -0.087 0.000 0.861 71 V CB 1.749 33.550 31.823 -0.037 0.000 0.985 71 V HN 0.437 nan 8.190 nan 0.000 0.436 72 L N 5.102 126.218 121.223 -0.178 0.000 2.446 72 L HA 0.611 4.952 4.340 0.002 0.000 0.268 72 L C -0.638 176.083 176.870 -0.247 0.000 0.975 72 L CA -0.102 54.636 54.840 -0.169 0.000 0.848 72 L CB 1.686 43.672 42.059 -0.121 0.000 1.225 72 L HN 0.558 nan 8.230 nan 0.000 0.410 73 N N 6.348 124.917 118.700 -0.218 0.000 2.589 73 N HA 0.446 5.187 4.740 0.002 0.000 0.232 73 N C -2.144 173.302 175.510 -0.108 0.000 1.015 73 N CA -2.183 50.733 53.050 -0.222 0.000 0.931 73 N CB 1.572 40.016 38.487 -0.072 0.000 1.150 73 N HN 0.391 nan 8.380 nan 0.000 0.512 74 P HA 0.115 nan 4.420 nan 0.000 0.242 74 P C 0.710 177.991 177.300 -0.032 0.000 1.197 74 P CA 0.401 63.454 63.100 -0.078 0.000 0.765 74 P CB -0.054 31.572 31.700 -0.124 0.000 0.936 75 G N 0.575 109.397 108.800 0.037 0.000 2.552 75 G HA2 -0.280 3.681 3.960 0.002 0.000 0.265 75 G HA3 -0.280 3.681 3.960 0.002 0.000 0.265 75 G C 1.154 176.113 174.900 0.099 0.000 1.234 75 G CA 0.089 45.247 45.100 0.095 0.000 0.944 75 G HN 0.302 nan 8.290 nan 0.000 0.568 76 A N -0.706 122.215 122.820 0.167 0.000 2.121 76 A HA 0.300 4.621 4.320 0.002 0.000 0.218 76 A C 2.610 180.297 177.584 0.172 0.000 1.154 76 A CA 1.926 54.157 52.037 0.323 0.000 0.679 76 A CB -0.372 18.878 19.000 0.418 0.000 0.795 76 A HN 1.034 nan 8.150 nan 0.000 0.458 77 L N -0.075 121.071 121.223 -0.128 0.000 2.197 77 L HA -0.223 4.118 4.340 0.002 0.000 0.215 77 L C 2.906 179.487 176.870 -0.481 0.000 1.095 77 L CA 1.796 56.309 54.840 -0.545 0.000 0.764 77 L CB -0.963 40.860 42.059 -0.393 0.000 0.897 77 L HN 0.657 nan 8.230 nan 0.000 0.436 78 T N -2.706 111.621 114.554 -0.378 0.000 2.929 78 T HA -0.195 4.156 4.350 0.002 0.000 0.271 78 T C 1.607 176.021 174.700 -0.477 0.000 1.085 78 T CA 1.080 62.928 62.100 -0.420 0.000 1.125 78 T CB -0.319 68.382 68.868 -0.279 0.000 0.874 78 T HN 0.463 nan 8.240 nan 0.000 0.494 79 H N -0.513 118.586 119.070 0.048 0.000 2.553 79 H HA 0.197 4.755 4.556 0.002 0.000 0.265 79 H C 1.051 176.494 175.328 0.192 0.000 0.964 79 H CA 1.023 57.177 56.048 0.176 0.000 1.156 79 H CB 0.034 30.067 29.762 0.451 0.000 1.411 79 H HN 0.853 nan 8.280 nan 0.000 0.558 80 Y N -2.648 117.612 120.300 -0.068 0.000 2.617 80 Y HA 0.337 4.888 4.550 0.002 0.000 0.280 80 Y C 0.701 176.431 175.900 -0.283 0.000 1.005 80 Y CA -0.388 57.617 58.100 -0.159 0.000 1.194 80 Y CB 0.129 38.587 38.460 -0.004 0.000 1.405 80 Y HN -0.113 nan 8.280 nan 0.000 0.580 81 S N 1.710 117.072 115.700 -0.563 0.000 3.024 81 S HA 0.133 4.604 4.470 0.002 0.000 0.316 81 S C 0.348 174.795 174.600 -0.256 0.000 1.197 81 S CA -0.289 57.684 58.200 -0.379 0.000 1.097 81 S CB -0.778 62.178 63.200 -0.407 0.000 1.471 81 S HN 0.477 nan 8.310 nan 0.000 0.543 82 Y N 2.691 122.973 120.300 -0.030 0.000 2.352 82 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 82 Y C 2.431 178.316 175.900 -0.025 0.000 1.136 82 Y CA 0.914 59.002 58.100 -0.019 0.000 1.227 82 Y CB -0.215 38.251 38.460 0.011 0.000 0.991 82 Y HN 0.788 nan 8.280 nan 0.000 0.545 83 A N 0.047 122.925 122.820 0.097 0.000 1.933 83 A HA -0.164 4.157 4.320 0.002 0.000 0.218 83 A C 2.201 179.789 177.584 0.008 0.000 1.175 83 A CA 1.192 53.258 52.037 0.048 0.000 0.628 83 A CB -0.852 18.165 19.000 0.028 0.000 0.814 83 A HN 0.506 nan 8.150 nan 0.000 0.444 84 L N -0.477 120.723 121.223 -0.039 0.000 2.141 84 L HA -0.105 4.237 4.340 0.002 0.000 0.209 84 L C 2.447 179.300 176.870 -0.029 0.000 1.094 84 L CA 1.248 56.057 54.840 -0.052 0.000 0.763 84 L CB -0.249 41.746 42.059 -0.107 0.000 0.908 84 L HN 0.527 nan 8.230 nan 0.000 0.437 85 L N -0.447 120.767 121.223 -0.014 0.000 2.027 85 L HA -0.242 4.099 4.340 0.002 0.000 0.206 85 L C 2.034 178.924 176.870 0.033 0.000 1.074 85 L CA 1.848 56.696 54.840 0.014 0.000 0.745 85 L CB -0.514 41.585 42.059 0.067 0.000 0.898 85 L HN 0.293 nan 8.230 nan 0.000 0.433 86 D N 0.290 120.721 120.400 0.050 0.000 2.178 86 D HA -0.125 4.516 4.640 0.002 0.000 0.201 86 D C 2.188 178.505 176.300 0.029 0.000 0.980 86 D CA 1.283 55.307 54.000 0.040 0.000 0.842 86 D CB 0.103 40.928 40.800 0.043 0.000 0.948 86 D HN 0.466 nan 8.370 nan 0.000 0.472 87 A N 1.031 123.864 122.820 0.022 0.000 1.902 87 A HA -0.137 4.184 4.320 0.002 0.000 0.217 87 A C 2.290 179.890 177.584 0.028 0.000 1.181 87 A CA 1.276 53.328 52.037 0.024 0.000 0.623 87 A CB -0.693 18.317 19.000 0.017 0.000 0.818 87 A HN 0.394 nan 8.150 nan 0.000 0.443 88 I N -2.272 118.308 120.570 0.017 0.000 2.286 88 I HA -0.161 4.010 4.170 0.002 0.000 0.245 88 I C 2.212 178.340 176.117 0.018 0.000 1.104 88 I CA 1.314 62.624 61.300 0.016 0.000 1.397 88 I CB -0.271 37.730 38.000 0.002 0.000 1.072 88 I HN 0.089 nan 8.210 nan 0.000 0.417 89 R N 1.429 121.939 120.500 0.017 0.000 2.127 89 R HA -0.049 4.292 4.340 0.002 0.000 0.238 89 R C 2.141 178.448 176.300 0.013 0.000 1.134 89 R CA 1.400 57.509 56.100 0.015 0.000 0.975 89 R CB -0.620 29.691 30.300 0.018 0.000 0.865 89 R HN 0.590 nan 8.270 nan 0.000 0.447 90 A N 1.295 124.127 122.820 0.020 0.000 2.238 90 A HA -0.054 4.267 4.320 0.002 0.000 0.208 90 A C 0.490 178.084 177.584 0.018 0.000 1.177 90 A CA 0.200 52.248 52.037 0.019 0.000 0.804 90 A CB -0.042 18.976 19.000 0.029 0.000 0.823 90 A HN 0.321 nan 8.150 nan 0.000 0.482 91 Q N -1.778 118.032 119.800 0.017 0.000 2.451 91 Q HA 0.602 4.943 4.340 0.002 0.000 0.281 91 Q C -2.657 173.327 176.000 -0.027 0.000 1.099 91 Q CA -1.610 54.200 55.803 0.012 0.000 0.806 91 Q CB 1.238 30.040 28.738 0.106 0.000 1.419 91 Q HN 0.017 nan 8.270 nan 0.000 0.427 92 P HA 0.133 nan 4.420 nan 0.000 0.238 92 P C -0.146 177.152 177.300 -0.003 0.000 1.183 92 P CA 0.174 63.235 63.100 -0.066 0.000 0.813 92 P CB 0.637 32.252 31.700 -0.143 0.000 0.944 93 L N 2.949 124.194 121.223 0.037 0.000 2.483 93 L HA 0.142 4.483 4.340 0.002 0.000 0.276 93 L C -1.696 175.203 176.870 0.049 0.000 1.213 93 L CA -1.749 53.128 54.840 0.063 0.000 0.843 93 L CB -0.763 41.355 42.059 0.099 0.000 1.107 93 L HN -0.043 nan 8.230 nan 0.000 0.487 94 P HA 0.034 nan 4.420 nan 0.000 0.265 94 P C -0.862 176.468 177.300 0.050 0.000 1.193 94 P CA 0.025 63.163 63.100 0.063 0.000 0.765 94 P CB 0.868 32.626 31.700 0.096 0.000 0.823 95 V N 4.216 124.147 119.914 0.028 0.000 2.531 95 V HA 0.260 4.381 4.120 0.002 0.000 0.301 95 V C 0.203 176.283 176.094 -0.024 0.000 1.034 95 V CA -0.750 61.550 62.300 -0.002 0.000 0.865 95 V CB 2.286 34.100 31.823 -0.015 0.000 0.995 95 V HN 0.255 nan 8.190 nan 0.000 0.424 96 V N 3.599 123.488 119.914 -0.042 0.000 2.384 96 V HA 0.404 4.525 4.120 0.002 0.000 0.287 96 V C 0.093 176.111 176.094 -0.127 0.000 1.020 96 V CA -0.639 61.613 62.300 -0.080 0.000 0.850 96 V CB 1.614 33.399 31.823 -0.064 0.000 0.987 96 V HN 0.963 nan 8.190 nan 0.000 0.436 97 E N 3.516 123.636 120.200 -0.133 0.000 2.259 97 E HA 0.519 4.870 4.350 0.002 0.000 0.281 97 E C -1.272 175.170 176.600 -0.264 0.000 1.037 97 E CA -0.197 56.086 56.400 -0.195 0.000 0.854 97 E CB 1.521 31.155 29.700 -0.110 0.000 1.051 97 E HN 0.498 nan 8.360 nan 0.000 0.409 98 V N 5.566 125.205 119.914 -0.459 0.000 2.823 98 V HA 0.413 4.534 4.120 0.002 0.000 0.312 98 V C -0.845 174.830 176.094 -0.699 0.000 1.072 98 V CA -0.649 61.363 62.300 -0.481 0.000 0.937 98 V CB 2.067 33.521 31.823 -0.614 0.000 1.013 98 V HN 0.738 nan 8.190 nan 0.000 0.430 99 H N 4.473 123.498 119.070 -0.075 0.000 2.974 99 H HA 0.398 4.955 4.556 0.002 0.000 0.366 99 H C 0.230 175.615 175.328 0.094 0.000 1.155 99 H CA -0.568 55.492 56.048 0.020 0.000 1.186 99 H CB 2.345 32.105 29.762 -0.004 0.000 1.799 99 H HN 0.409 nan 8.280 nan 0.000 0.541 100 L N 0.843 122.254 121.223 0.312 0.000 2.072 100 L HA -0.059 4.282 4.340 0.002 0.000 0.205 100 L C 1.363 178.319 176.870 0.142 0.000 1.079 100 L CA 1.326 56.341 54.840 0.292 0.000 0.752 100 L CB -0.079 42.208 42.059 0.380 0.000 0.906 100 L HN 0.594 nan 8.230 nan 0.000 0.436 101 T N -3.118 111.487 114.554 0.084 0.000 2.927 101 T HA 0.187 4.538 4.350 0.002 0.000 0.281 101 T C 0.093 174.720 174.700 -0.122 0.000 0.998 101 T CA -0.817 61.240 62.100 -0.071 0.000 1.019 101 T CB 1.298 70.054 68.868 -0.187 0.000 1.061 101 T HN -0.070 nan 8.240 nan 0.000 0.518 102 N N 1.294 119.888 118.700 -0.177 0.000 2.402 102 N HA 0.116 4.857 4.740 0.002 0.000 0.252 102 N C 1.090 176.451 175.510 -0.247 0.000 1.118 102 N CA -0.486 52.445 53.050 -0.199 0.000 0.945 102 N CB -0.202 38.189 38.487 -0.159 0.000 1.147 102 N HN 0.662 nan 8.380 nan 0.000 0.495 103 L N 2.882 123.882 121.223 -0.373 0.000 2.261 103 L HA -0.162 4.179 4.340 0.002 0.000 0.216 103 L C 0.843 177.417 176.870 -0.493 0.000 1.114 103 L CA 1.072 55.629 54.840 -0.473 0.000 0.777 103 L CB -0.409 41.298 42.059 -0.586 0.000 0.910 103 L HN 0.622 nan 8.230 nan 0.000 0.440 104 H N -0.912 118.078 119.070 -0.133 0.000 2.539 104 H HA 0.232 4.789 4.556 0.002 0.000 0.267 104 H C 1.495 176.754 175.328 -0.115 0.000 0.982 104 H CA 0.457 56.437 56.048 -0.113 0.000 1.146 104 H CB 0.274 29.985 29.762 -0.085 0.000 1.382 104 H HN 0.289 nan 8.280 nan 0.000 0.577 105 A N 0.341 123.117 122.820 -0.074 0.000 2.564 105 A HA 0.310 4.631 4.320 0.002 0.000 0.279 105 A C 0.874 178.385 177.584 -0.123 0.000 1.232 105 A CA -0.400 51.589 52.037 -0.081 0.000 0.950 105 A CB 0.323 19.277 19.000 -0.078 0.000 1.138 105 A HN 0.179 nan 8.150 nan 0.000 0.526 106 R N -0.333 120.064 120.500 -0.172 0.000 3.412 106 R HA 0.534 4.875 4.340 0.002 0.000 0.216 106 R C -0.831 175.317 176.300 -0.253 0.000 1.677 106 R CA -0.969 55.004 56.100 -0.211 0.000 0.931 106 R CB -0.034 30.113 30.300 -0.255 0.000 2.019 106 R HN 0.169 nan 8.270 nan 0.000 0.537 107 E N 1.528 121.503 120.200 -0.376 0.000 2.390 107 E HA -0.040 4.311 4.350 0.002 0.000 0.261 107 E C 0.542 176.880 176.600 -0.436 0.000 1.076 107 E CA 0.108 56.273 56.400 -0.392 0.000 0.905 107 E CB 0.634 30.016 29.700 -0.530 0.000 0.984 107 E HN 0.504 nan 8.360 nan 0.000 0.427 108 E N 1.336 121.392 120.200 -0.240 0.000 2.097 108 E HA -0.270 4.081 4.350 0.002 0.000 0.196 108 E C 1.574 178.061 176.600 -0.189 0.000 1.000 108 E CA 1.630 57.936 56.400 -0.155 0.000 0.804 108 E CB -0.142 29.525 29.700 -0.054 0.000 0.740 108 E HN 0.669 nan 8.360 nan 0.000 0.454 109 F N 0.143 119.996 119.950 -0.161 0.000 2.234 109 F HA 0.024 4.552 4.527 0.002 0.000 0.299 109 F C 1.910 177.511 175.800 -0.332 0.000 1.087 109 F CA 0.636 58.504 58.000 -0.221 0.000 1.340 109 F CB -0.501 38.374 39.000 -0.208 0.000 1.031 109 F HN -0.173 nan 8.300 nan 0.000 0.500 110 R N 0.794 120.661 120.500 -1.055 0.000 2.293 110 R HA -0.009 4.332 4.340 0.002 0.000 0.219 110 R C 1.840 177.978 176.300 -0.269 0.000 1.091 110 R CA 0.837 56.387 56.100 -0.917 0.000 1.004 110 R CB -0.471 29.376 30.300 -0.755 0.000 0.865 110 R HN 0.423 nan 8.270 nan 0.000 0.469 111 R N 0.465 120.868 120.500 -0.162 0.000 2.307 111 R HA -0.021 4.320 4.340 0.002 0.000 0.199 111 R C 0.584 176.988 176.300 0.174 0.000 1.000 111 R CA 0.389 56.482 56.100 -0.011 0.000 1.023 111 R CB -0.048 30.296 30.300 0.074 0.000 0.908 111 R HN 0.268 nan 8.270 nan 0.000 0.473 112 H N -0.549 118.587 119.070 0.110 0.000 2.505 112 H HA 0.304 4.861 4.556 0.002 0.000 0.338 112 H C -1.539 173.906 175.328 0.194 0.000 1.057 112 H CA -0.574 55.562 56.048 0.147 0.000 1.202 112 H CB 1.852 31.692 29.762 0.130 0.000 1.466 112 H HN -0.200 nan 8.280 nan 0.000 0.499 113 S N 4.372 120.053 115.700 -0.032 0.000 2.530 113 S HA 0.246 4.717 4.470 0.002 0.000 0.322 113 S C 1.241 175.702 174.600 -0.233 0.000 1.085 113 S CA -0.290 57.836 58.200 -0.124 0.000 1.096 113 S CB 0.284 63.456 63.200 -0.046 0.000 0.988 113 S HN 0.602 nan 8.310 nan 0.000 0.466 114 V N 3.430 123.129 119.914 -0.358 0.000 3.041 114 V HA 0.055 4.177 4.120 0.002 0.000 0.260 114 V C 1.829 177.818 176.094 -0.174 0.000 1.105 114 V CA 1.735 63.840 62.300 -0.326 0.000 1.125 114 V CB -1.391 30.022 31.823 -0.683 0.000 0.730 114 V HN 0.916 nan 8.190 nan 0.000 0.479 115 T N -1.867 112.592 114.554 -0.158 0.000 3.009 115 T HA 0.256 4.607 4.350 0.002 0.000 0.258 115 T C 2.053 176.723 174.700 -0.050 0.000 1.063 115 T CA 1.005 63.049 62.100 -0.093 0.000 1.139 115 T CB -0.249 68.557 68.868 -0.104 0.000 0.890 115 T HN 0.716 nan 8.240 nan 0.000 0.471 116 A N 3.041 125.836 122.820 -0.041 0.000 1.986 116 A HA 0.029 4.350 4.320 0.002 0.000 0.220 116 A C 0.308 177.888 177.584 -0.007 0.000 1.171 116 A CA 1.243 53.272 52.037 -0.013 0.000 0.640 116 A CB -1.702 17.305 19.000 0.012 0.000 0.811 116 A HN 0.485 nan 8.150 nan 0.000 0.451 117 P HA -0.029 nan 4.420 nan 0.000 0.225 117 P C 1.067 178.371 177.300 0.006 0.000 1.148 117 P CA 1.558 64.664 63.100 0.009 0.000 0.779 117 P CB 0.030 31.744 31.700 0.023 0.000 0.780 118 A N -2.395 120.426 122.820 0.001 0.000 2.348 118 A HA 0.143 4.464 4.320 0.002 0.000 0.224 118 A C 0.877 178.458 177.584 -0.006 0.000 1.227 118 A CA -0.008 52.031 52.037 0.002 0.000 0.885 118 A CB -0.632 18.372 19.000 0.006 0.000 0.933 118 A HN 0.153 nan 8.150 nan 0.000 0.506 119 C N -0.551 118.740 119.300 -0.016 0.000 2.443 119 C HA 0.372 4.833 4.460 0.002 0.000 0.369 119 C C 2.028 177.000 174.990 -0.029 0.000 1.241 119 C CA -0.663 58.339 59.018 -0.026 0.000 2.413 119 C CB 0.782 28.497 27.740 -0.041 0.000 2.451 119 C HN 0.604 nan 8.230 nan 0.000 0.595 120 R N 0.813 121.292 120.500 -0.035 0.000 2.083 120 R HA 0.073 4.414 4.340 0.002 0.000 0.237 120 R C 0.908 177.139 176.300 -0.116 0.000 1.137 120 R CA 1.581 57.646 56.100 -0.057 0.000 0.951 120 R CB -0.803 29.463 30.300 -0.057 0.000 0.851 120 R HN 1.035 nan 8.270 nan 0.000 0.434 121 G N -1.917 106.800 108.800 -0.139 0.000 2.489 121 G HA2 0.450 4.411 3.960 0.002 0.000 0.305 121 G HA3 0.450 4.411 3.960 0.002 0.000 0.305 121 G C -1.627 173.214 174.900 -0.098 0.000 1.311 121 G CA -0.386 44.637 45.100 -0.129 0.000 0.813 121 G HN 0.157 nan 8.290 nan 0.000 0.480 122 I N 0.104 120.638 120.570 -0.060 0.000 2.569 122 I HA 0.709 4.880 4.170 0.002 0.000 0.290 122 I C -1.120 175.013 176.117 0.027 0.000 1.088 122 I CA -1.154 60.141 61.300 -0.007 0.000 1.047 122 I CB 2.017 40.045 38.000 0.047 0.000 1.237 122 I HN 0.656 nan 8.210 nan 0.000 0.421 123 V N 6.915 126.855 119.914 0.043 0.000 2.487 123 V HA 0.930 5.051 4.120 0.002 0.000 0.298 123 V C -0.895 175.306 176.094 0.178 0.000 1.028 123 V CA 0.380 62.769 62.300 0.147 0.000 0.860 123 V CB 1.736 33.643 31.823 0.141 0.000 0.991 123 V HN 0.914 nan 8.190 nan 0.000 0.427 124 S N 3.625 119.425 115.700 0.166 0.000 2.537 124 S HA 0.868 5.339 4.470 0.002 0.000 0.270 124 S C 0.290 174.653 174.600 -0.395 0.000 1.142 124 S CA 0.123 58.330 58.200 0.012 0.000 0.870 124 S CB 1.412 64.660 63.200 0.079 0.000 1.112 124 S HN 2.560 nan 8.310 nan 0.000 0.466 125 G N 0.613 109.203 108.800 -0.351 0.000 2.192 125 G HA2 -0.159 3.802 3.960 0.002 0.000 0.193 125 G HA3 -0.159 3.802 3.960 0.002 0.000 0.193 125 G C 0.028 174.637 174.900 -0.484 0.000 0.999 125 G CA -0.026 44.790 45.100 -0.475 0.000 0.659 125 G HN 0.832 nan 8.290 nan 0.000 0.503 126 F N 2.055 122.048 119.950 0.071 0.000 2.645 126 F HA 0.461 4.989 4.527 0.002 0.000 0.300 126 F C 1.937 177.799 175.800 0.104 0.000 1.115 126 F CA 0.607 58.647 58.000 0.067 0.000 1.355 126 F CB 0.326 39.350 39.000 0.040 0.000 1.026 126 F HN 0.651 nan 8.300 nan 0.000 0.536 127 G N 1.646 110.580 108.800 0.224 0.000 2.564 127 G HA2 -0.320 3.641 3.960 0.002 0.000 0.273 127 G HA3 -0.320 3.641 3.960 0.002 0.000 0.273 127 G C -1.560 173.541 174.900 0.335 0.000 1.242 127 G CA -0.193 45.052 45.100 0.242 0.000 0.951 127 G HN 0.205 nan 8.290 nan 0.000 0.564 128 P HA -0.078 nan 4.420 nan 0.000 0.217 128 P C 2.165 179.751 177.300 0.475 0.000 1.148 128 P CA 1.645 64.979 63.100 0.390 0.000 0.834 128 P CB -0.120 31.787 31.700 0.344 0.000 0.783 129 L N -1.486 119.917 121.223 0.300 0.000 2.353 129 L HA -0.133 4.208 4.340 0.002 0.000 0.220 129 L C 2.239 179.136 176.870 0.044 0.000 1.133 129 L CA 1.004 55.856 54.840 0.021 0.000 0.798 129 L CB -0.796 41.266 42.059 0.006 0.000 0.922 129 L HN 0.014 nan 8.230 nan 0.000 0.445 130 S N -0.869 115.005 115.700 0.290 0.000 2.383 130 S HA -0.212 4.259 4.470 0.002 0.000 0.229 130 S C 1.793 176.452 174.600 0.099 0.000 1.030 130 S CA 1.388 59.733 58.200 0.242 0.000 1.002 130 S CB -0.319 63.036 63.200 0.260 0.000 0.829 130 S HN 0.388 nan 8.310 nan 0.000 0.467 131 Y N 1.539 121.899 120.300 0.100 0.000 2.242 131 Y HA 0.014 4.565 4.550 0.001 0.000 0.291 131 Y C 2.428 178.344 175.900 0.027 0.000 1.137 131 Y CA 0.826 59.008 58.100 0.135 0.000 1.181 131 Y CB -0.207 38.442 38.460 0.315 0.000 0.989 131 Y HN 0.104 nan 8.280 nan 0.000 0.527 132 K N 0.601 120.941 120.400 -0.099 0.000 2.062 132 K HA -0.119 4.202 4.320 0.002 0.000 0.205 132 K C 1.888 178.321 176.600 -0.279 0.000 1.051 132 K CA 1.018 57.012 56.287 -0.489 0.000 0.941 132 K CB -0.394 31.212 32.500 -1.490 0.000 0.719 132 K HN 0.319 nan 8.250 nan 0.000 0.440 133 L N 0.608 121.688 121.223 -0.239 0.000 2.079 133 L HA -0.200 4.141 4.340 0.002 0.000 0.210 133 L C 2.668 179.504 176.870 -0.057 0.000 1.081 133 L CA 1.457 56.194 54.840 -0.172 0.000 0.752 133 L CB -0.815 41.114 42.059 -0.217 0.000 0.896 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 A N 0.443 123.248 122.820 -0.026 0.000 1.902 134 A HA -0.141 4.180 4.320 0.002 0.000 0.217 134 A C 2.272 179.909 177.584 0.088 0.000 1.181 134 A CA 1.271 53.327 52.037 0.031 0.000 0.623 134 A CB -0.622 18.369 19.000 -0.016 0.000 0.818 134 A HN 0.364 nan 8.150 nan 0.000 0.443 135 L N -0.467 120.800 121.223 0.073 0.000 2.083 135 L HA -0.146 4.195 4.340 0.002 0.000 0.209 135 L C 2.579 179.478 176.870 0.049 0.000 1.083 135 L CA 1.358 56.250 54.840 0.088 0.000 0.752 135 L CB -0.643 41.497 42.059 0.134 0.000 0.899 135 L HN 0.384 nan 8.230 nan 0.000 0.433 136 V N -1.124 118.796 119.914 0.009 0.000 2.515 136 V HA -0.308 3.813 4.120 0.002 0.000 0.250 136 V C 2.268 178.372 176.094 0.016 0.000 1.058 136 V CA 1.462 63.758 62.300 -0.007 0.000 1.064 136 V CB -0.409 31.383 31.823 -0.052 0.000 0.675 136 V HN 0.508 nan 8.190 nan 0.000 0.461 137 Y N 0.003 120.280 120.300 -0.040 0.000 2.184 137 Y HA -0.068 4.483 4.550 0.002 0.000 0.290 137 Y C 2.113 178.007 175.900 -0.011 0.000 1.129 137 Y CA 1.957 60.041 58.100 -0.028 0.000 1.144 137 Y CB -0.245 38.197 38.460 -0.031 0.000 0.995 137 Y HN 0.271 nan 8.280 nan 0.000 0.513 138 L N 0.702 121.914 121.223 -0.019 0.000 2.042 138 L HA -0.179 4.162 4.340 0.002 0.000 0.210 138 L C 2.711 179.512 176.870 -0.116 0.000 1.076 138 L CA 1.975 56.775 54.840 -0.067 0.000 0.749 138 L CB -1.737 40.360 42.059 0.063 0.000 0.893 138 L HN 0.405 nan 8.230 nan 0.000 0.432 139 A N -0.984 121.795 122.820 -0.068 0.000 1.883 139 A HA -0.275 4.046 4.320 0.002 0.000 0.217 139 A C 2.337 179.862 177.584 -0.099 0.000 1.186 139 A CA 1.834 53.839 52.037 -0.054 0.000 0.624 139 A CB -0.644 18.344 19.000 -0.020 0.000 0.822 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 E N -0.703 119.409 120.200 -0.147 0.000 2.204 140 E HA -0.072 4.279 4.350 0.002 0.000 0.195 140 E C 0.070 176.550 176.600 -0.199 0.000 0.990 140 E CA 1.196 57.500 56.400 -0.160 0.000 0.821 140 E CB 0.002 29.602 29.700 -0.167 0.000 0.750 140 E HN 0.576 nan 8.360 nan 0.000 0.477 141 T N -0.293 114.081 114.554 -0.300 0.000 2.929 141 T HA 0.699 5.050 4.350 0.002 0.000 0.284 141 T C -0.100 174.512 174.700 -0.147 0.000 1.014 141 T CA -0.001 61.932 62.100 -0.278 0.000 1.051 141 T CB 1.547 70.097 68.868 -0.530 0.000 1.028 141 T HN 0.181 nan 8.240 nan 0.000 0.485 142 L N 0.000 121.166 121.223 -0.094 0.000 2.949 142 L HA 0.000 4.341 4.340 0.002 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502