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 2gc2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.956 176.300 -0.574 0.000 1.140 0 M CA 0.000 55.097 55.300 -0.337 0.000 0.988 0 M CB 0.000 32.424 32.600 -0.293 0.000 1.302 1 M N 1.638 120.947 119.600 -0.484 0.000 2.157 1 M HA 0.527 5.006 4.480 -0.002 0.000 0.354 1 M C -2.035 173.980 176.300 -0.475 0.000 1.170 1 M CA -0.293 54.775 55.300 -0.387 0.000 1.060 1 M CB 1.144 33.645 32.600 -0.165 0.000 1.615 1 M HN 0.551 nan 8.290 nan 0.000 0.460 2 Y N 2.481 122.793 120.300 0.019 0.000 2.352 2 Y HA 0.418 4.967 4.550 -0.002 0.000 0.339 2 Y C 0.033 175.952 175.900 0.032 0.000 0.992 2 Y CA -1.108 57.005 58.100 0.022 0.000 1.100 2 Y CB 1.213 39.684 38.460 0.019 0.000 1.192 2 Y HN 0.485 nan 8.280 nan 0.000 0.458 3 K N 1.407 121.922 120.400 0.191 0.000 2.219 3 K HA 0.110 4.429 4.320 -0.002 0.000 0.258 3 K C -0.408 176.286 176.600 0.156 0.000 1.008 3 K CA -0.611 55.764 56.287 0.146 0.000 0.928 3 K CB 0.658 33.237 32.500 0.132 0.000 0.983 3 K HN 0.553 nan 8.250 nan 0.000 0.484 4 E N 2.522 122.817 120.200 0.157 0.000 2.259 4 E HA 0.143 4.492 4.350 -0.002 0.000 0.281 4 E C -2.358 174.367 176.600 0.207 0.000 1.037 4 E CA -1.848 54.649 56.400 0.161 0.000 0.854 4 E CB 0.482 30.273 29.700 0.152 0.000 1.051 4 E HN 0.173 nan 8.360 nan 0.000 0.409 5 P HA 0.213 nan 4.420 nan 0.000 0.271 5 P C -1.155 176.233 177.300 0.147 0.000 1.218 5 P CA 0.011 63.129 63.100 0.029 0.000 0.780 5 P CB 0.253 31.942 31.700 -0.018 0.000 0.901 6 F N -1.323 118.653 119.950 0.043 0.000 2.654 6 F HA 0.781 5.307 4.527 -0.002 0.000 0.308 6 F C -0.310 175.517 175.800 0.045 0.000 1.108 6 F CA -1.151 56.877 58.000 0.046 0.000 0.957 6 F CB 1.055 40.092 39.000 0.061 0.000 1.309 6 F HN 0.384 nan 8.300 nan 0.000 0.446 7 G N 0.553 109.481 108.800 0.214 0.000 2.432 7 G HA2 0.707 4.667 3.960 -0.002 0.000 0.331 7 G HA3 0.707 4.667 3.960 -0.002 0.000 0.331 7 G C -1.477 173.594 174.900 0.284 0.000 1.170 7 G CA -0.844 44.344 45.100 0.148 0.000 0.943 7 G HN 1.436 nan 8.290 nan 0.000 0.483 8 V N -1.653 118.408 119.914 0.244 0.000 2.925 8 V HA 0.666 4.785 4.120 -0.002 0.000 0.311 8 V C -0.608 175.566 176.094 0.133 0.000 1.104 8 V CA -1.568 60.864 62.300 0.221 0.000 0.954 8 V CB 1.950 33.965 31.823 0.321 0.000 1.022 8 V HN 0.672 nan 8.190 nan 0.000 0.427 9 K N 2.268 122.722 120.400 0.090 0.000 2.276 9 K HA 0.625 4.944 4.320 -0.002 0.000 0.285 9 K C -0.831 175.814 176.600 0.075 0.000 1.062 9 K CA -0.517 55.799 56.287 0.048 0.000 0.918 9 K CB 1.825 34.329 32.500 0.006 0.000 1.055 9 K HN 0.630 nan 8.250 nan 0.000 0.477 10 V N 3.015 122.995 119.914 0.109 0.000 2.432 10 V HA 0.018 4.137 4.120 -0.002 0.000 0.275 10 V C 0.248 176.440 176.094 0.164 0.000 1.043 10 V CA -0.583 61.815 62.300 0.163 0.000 0.925 10 V CB 1.135 33.123 31.823 0.274 0.000 0.985 10 V HN 0.719 nan 8.190 nan 0.000 0.466 11 D N 3.742 124.205 120.400 0.106 0.000 2.339 11 D HA 0.171 4.810 4.640 -0.002 0.000 0.241 11 D C 0.416 176.865 176.300 0.248 0.000 1.183 11 D CA -0.283 53.772 54.000 0.091 0.000 0.859 11 D CB 0.994 41.794 40.800 -0.001 0.000 1.067 11 D HN 0.363 nan 8.370 nan 0.000 0.484 12 F N 2.050 121.979 119.950 -0.034 0.000 2.604 12 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 12 F C 2.114 177.900 175.800 -0.024 0.000 1.131 12 F CA 0.308 58.293 58.000 -0.025 0.000 1.457 12 F CB -0.097 38.897 39.000 -0.011 0.000 1.095 12 F HN 0.439 nan 8.300 nan 0.000 0.574 13 E N -0.621 119.667 120.200 0.148 0.000 2.122 13 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 13 E C 2.110 178.726 176.600 0.027 0.000 0.977 13 E CA 1.803 58.244 56.400 0.069 0.000 0.820 13 E CB -0.541 29.186 29.700 0.044 0.000 0.770 13 E HN 0.433 nan 8.360 nan 0.000 0.462 14 T N -3.913 110.648 114.554 0.012 0.000 2.975 14 T HA 0.332 4.681 4.350 -0.002 0.000 0.257 14 T C 1.558 176.225 174.700 -0.056 0.000 1.003 14 T CA 0.707 62.793 62.100 -0.023 0.000 0.932 14 T CB 0.707 69.554 68.868 -0.035 0.000 1.087 14 T HN 0.213 nan 8.240 nan 0.000 0.512 15 G N 1.934 110.700 108.800 -0.056 0.000 2.189 15 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.267 15 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.267 15 G C 0.096 174.824 174.900 -0.286 0.000 0.975 15 G CA 0.346 45.389 45.100 -0.096 0.000 0.644 15 G HN 0.700 nan 8.290 nan 0.000 0.537 16 I N 1.134 121.459 120.570 -0.408 0.000 2.496 16 I HA 0.316 4.485 4.170 -0.002 0.000 0.285 16 I C 0.755 176.639 176.117 -0.390 0.000 1.080 16 I CA -0.076 60.751 61.300 -0.787 0.000 1.404 16 I CB 0.773 38.451 38.000 -0.538 0.000 1.403 16 I HN -0.004 nan 8.210 nan 0.000 0.539 17 I N 6.161 126.505 120.570 -0.376 0.000 2.354 17 I HA 0.217 4.386 4.170 -0.002 0.000 0.286 17 I C 0.036 176.146 176.117 -0.012 0.000 1.007 17 I CA -0.802 60.471 61.300 -0.045 0.000 1.167 17 I CB 1.040 39.117 38.000 0.129 0.000 1.320 17 I HN 0.484 nan 8.210 nan 0.000 0.458 18 E N 4.420 124.621 120.200 0.002 0.000 2.373 18 E HA 0.206 4.556 4.350 -0.002 0.000 0.267 18 E C 1.122 177.743 176.600 0.035 0.000 1.032 18 E CA 0.593 57.005 56.400 0.021 0.000 0.889 18 E CB 1.123 30.829 29.700 0.010 0.000 0.984 18 E HN 0.942 nan 8.360 nan 0.000 0.425 19 G N 1.600 110.419 108.800 0.032 0.000 2.225 19 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 19 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 19 G C 0.547 175.449 174.900 0.004 0.000 0.988 19 G CA 0.242 45.343 45.100 0.002 0.000 0.625 19 G HN 0.810 nan 8.290 nan 0.000 0.527 20 A N -0.046 122.807 122.820 0.057 0.000 2.296 20 A HA 0.655 4.974 4.320 -0.002 0.000 0.264 20 A C 0.648 178.265 177.584 0.055 0.000 1.097 20 A CA 0.667 52.739 52.037 0.059 0.000 0.811 20 A CB 0.348 19.432 19.000 0.140 0.000 1.072 20 A HN 0.652 nan 8.150 nan 0.000 0.495 21 K N 0.953 121.361 120.400 0.015 0.000 2.292 21 K HA 0.138 4.457 4.320 -0.002 0.000 0.290 21 K C -0.114 176.459 176.600 -0.044 0.000 1.083 21 K CA -0.040 56.240 56.287 -0.011 0.000 0.918 21 K CB 0.153 32.640 32.500 -0.023 0.000 1.089 21 K HN 0.585 nan 8.250 nan 0.000 0.473 22 K N 2.459 122.813 120.400 -0.076 0.000 2.205 22 K HA 0.117 4.436 4.320 -0.002 0.000 0.279 22 K C -1.033 175.442 176.600 -0.208 0.000 1.027 22 K CA -0.257 55.891 56.287 -0.232 0.000 0.932 22 K CB 1.287 33.671 32.500 -0.194 0.000 1.032 22 K HN 0.446 nan 8.250 nan 0.000 0.466 23 S N 2.754 118.291 115.700 -0.272 0.000 2.538 23 S HA 0.502 4.971 4.470 -0.002 0.000 0.288 23 S C -1.473 172.975 174.600 -0.253 0.000 1.108 23 S CA -0.722 57.351 58.200 -0.211 0.000 0.971 23 S CB 1.433 64.535 63.200 -0.164 0.000 1.041 23 S HN 0.334 nan 8.310 nan 0.000 0.483 24 V N 5.602 125.375 119.914 -0.235 0.000 2.540 24 V HA 0.629 4.748 4.120 -0.002 0.000 0.302 24 V C -0.574 175.318 176.094 -0.336 0.000 1.035 24 V CA -0.863 61.279 62.300 -0.262 0.000 0.873 24 V CB 1.852 33.557 31.823 -0.196 0.000 0.992 24 V HN 0.742 nan 8.190 nan 0.000 0.428 25 R N 4.475 124.677 120.500 -0.497 0.000 2.343 25 R HA 0.582 4.921 4.340 -0.002 0.000 0.320 25 R C -0.315 175.765 176.300 -0.367 0.000 0.956 25 R CA -0.510 55.275 56.100 -0.524 0.000 0.836 25 R CB 1.883 31.618 30.300 -0.941 0.000 1.151 25 R HN 0.673 nan 8.270 nan 0.000 0.450 26 R N 1.288 121.641 120.500 -0.244 0.000 2.607 26 R HA 0.255 4.594 4.340 -0.002 0.000 0.261 26 R C 1.310 177.527 176.300 -0.138 0.000 1.051 26 R CA -0.950 55.033 56.100 -0.195 0.000 1.110 26 R CB 0.682 30.887 30.300 -0.158 0.000 1.158 26 R HN 0.208 nan 8.270 nan 0.000 0.543 27 L N 1.424 122.557 121.223 -0.150 0.000 2.127 27 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 27 L C 2.163 179.134 176.870 0.168 0.000 1.089 27 L CA 2.019 56.823 54.840 -0.061 0.000 0.757 27 L CB -0.624 41.279 42.059 -0.259 0.000 0.899 27 L HN 0.837 nan 8.230 nan 0.000 0.434 28 S N -1.898 113.807 115.700 0.009 0.000 2.440 28 S HA -0.190 4.279 4.470 -0.002 0.000 0.238 28 S C 1.461 176.205 174.600 0.239 0.000 1.010 28 S CA 1.322 59.604 58.200 0.137 0.000 0.972 28 S CB -0.654 62.546 63.200 -0.001 0.000 0.774 28 S HN 0.527 nan 8.310 nan 0.000 0.501 29 D N 0.848 121.318 120.400 0.117 0.000 2.349 29 D HA 0.185 4.824 4.640 -0.002 0.000 0.224 29 D C 0.471 176.824 176.300 0.089 0.000 1.029 29 D CA 0.542 54.574 54.000 0.055 0.000 0.879 29 D CB 0.056 40.807 40.800 -0.080 0.000 0.906 29 D HN 0.523 nan 8.370 nan 0.000 0.528 30 M N 0.736 120.484 119.600 0.246 0.000 3.004 30 M HA 0.123 4.602 4.480 -0.002 0.000 0.365 30 M C -0.022 176.436 176.300 0.263 0.000 1.317 30 M CA -0.270 55.169 55.300 0.232 0.000 0.821 30 M CB 1.401 34.125 32.600 0.207 0.000 1.387 30 M HN -0.219 nan 8.290 nan 0.000 0.501 31 E N 0.595 120.841 120.200 0.076 0.000 2.414 31 E HA 0.225 4.574 4.350 -0.002 0.000 0.263 31 E C 1.165 177.619 176.600 -0.244 0.000 1.000 31 E CA 1.201 57.281 56.400 -0.534 0.000 0.914 31 E CB 0.506 30.000 29.700 -0.344 0.000 0.948 31 E HN 0.639 nan 8.360 nan 0.000 0.444 32 G N 3.383 111.934 108.800 -0.415 0.000 2.143 32 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.249 32 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.249 32 G C 0.264 175.036 174.900 -0.213 0.000 0.981 32 G CA 0.536 45.488 45.100 -0.247 0.000 0.665 32 G HN 0.657 nan 8.290 nan 0.000 0.528 33 Y N -1.039 119.206 120.300 -0.092 0.000 2.479 33 Y HA 0.513 5.062 4.550 -0.002 0.000 0.283 33 Y C 1.362 177.266 175.900 0.007 0.000 1.109 33 Y CA 0.276 58.366 58.100 -0.017 0.000 1.239 33 Y CB 0.324 38.775 38.460 -0.014 0.000 1.108 33 Y HN 0.230 nan 8.280 nan 0.000 0.548 34 F N -1.496 118.613 119.950 0.265 0.000 2.425 34 F HA 0.287 4.811 4.527 -0.004 0.000 0.331 34 F C 1.027 176.933 175.800 0.177 0.000 1.085 34 F CA -0.703 57.461 58.000 0.272 0.000 1.028 34 F CB 1.124 40.240 39.000 0.193 0.000 1.177 34 F HN -0.406 nan 8.300 nan 0.000 0.487 35 V N -0.036 120.101 119.914 0.371 0.000 2.295 35 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 35 V C 0.806 177.020 176.094 0.200 0.000 1.049 35 V CA 1.685 64.124 62.300 0.232 0.000 1.024 35 V CB -0.344 31.598 31.823 0.198 0.000 0.648 35 V HN 0.679 nan 8.190 nan 0.000 0.447 36 D N -0.220 120.316 120.400 0.226 0.000 2.453 36 D HA 0.084 4.723 4.640 -0.002 0.000 0.223 36 D C 1.092 177.522 176.300 0.215 0.000 1.183 36 D CA 0.053 54.159 54.000 0.176 0.000 0.933 36 D CB 1.231 42.114 40.800 0.139 0.000 1.038 36 D HN 0.297 nan 8.370 nan 0.000 0.513 37 E N 2.276 122.590 120.200 0.190 0.000 2.106 37 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 37 E C 1.827 178.600 176.600 0.290 0.000 0.984 37 E CA 0.922 57.457 56.400 0.225 0.000 0.806 37 E CB 0.331 30.107 29.700 0.127 0.000 0.750 37 E HN 0.369 nan 8.360 nan 0.000 0.458 38 R N -0.390 120.222 120.500 0.187 0.000 2.075 38 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 38 R C 2.311 178.686 176.300 0.126 0.000 1.126 38 R CA 1.044 57.230 56.100 0.144 0.000 0.963 38 R CB -0.315 30.039 30.300 0.090 0.000 0.858 38 R HN 0.148 nan 8.270 nan 0.000 0.435 39 A N 0.552 123.444 122.820 0.121 0.000 1.908 39 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 39 A C 1.894 179.520 177.584 0.070 0.000 1.181 39 A CA 1.348 53.428 52.037 0.072 0.000 0.627 39 A CB -0.836 18.200 19.000 0.059 0.000 0.818 39 A HN 0.631 nan 8.150 nan 0.000 0.445 40 W N 0.917 122.204 121.300 -0.022 0.000 2.355 40 W HA -0.197 4.461 4.660 -0.003 0.000 0.309 40 W C 2.118 178.623 176.519 -0.024 0.000 1.206 40 W CA 2.260 59.577 57.345 -0.047 0.000 1.284 40 W CB -0.105 29.377 29.460 0.037 0.000 1.145 40 W HN 0.230 nan 8.180 nan 0.000 0.502 41 K N 0.899 121.381 120.400 0.137 0.000 2.026 41 K HA -0.255 4.064 4.320 -0.002 0.000 0.208 41 K C 2.138 178.616 176.600 -0.203 0.000 1.048 41 K CA 2.262 58.499 56.287 -0.084 0.000 0.929 41 K CB -0.795 31.816 32.500 0.186 0.000 0.713 41 K HN 0.340 nan 8.250 nan 0.000 0.439 42 E N -0.311 119.830 120.200 -0.099 0.000 2.058 42 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 42 E C 1.868 178.374 176.600 -0.158 0.000 0.997 42 E CA 1.265 57.605 56.400 -0.100 0.000 0.801 42 E CB -0.133 29.537 29.700 -0.049 0.000 0.746 42 E HN 0.228 nan 8.360 nan 0.000 0.450 43 L N 0.589 121.696 121.223 -0.194 0.000 2.046 43 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 43 L C 2.367 179.061 176.870 -0.294 0.000 1.077 43 L CA 1.190 55.904 54.840 -0.210 0.000 0.747 43 L CB -0.680 41.263 42.059 -0.193 0.000 0.896 43 L HN 0.065 nan 8.230 nan 0.000 0.432 44 V N -0.327 119.288 119.914 -0.497 0.000 2.255 44 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 44 V C 2.462 178.369 176.094 -0.311 0.000 1.051 44 V CA 1.998 63.986 62.300 -0.520 0.000 1.018 44 V CB -0.547 30.718 31.823 -0.931 0.000 0.641 44 V HN 0.490 nan 8.190 nan 0.000 0.445 45 E N -0.406 119.635 120.200 -0.266 0.000 2.110 45 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 45 E C 2.286 178.813 176.600 -0.122 0.000 0.988 45 E CA 1.215 57.519 56.400 -0.160 0.000 0.804 45 E CB -0.106 29.522 29.700 -0.121 0.000 0.745 45 E HN 0.551 nan 8.360 nan 0.000 0.458 46 K N 0.295 120.621 120.400 -0.124 0.000 2.005 46 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 46 K C 1.726 178.275 176.600 -0.085 0.000 1.044 46 K CA 1.414 57.647 56.287 -0.090 0.000 0.942 46 K CB 0.187 32.639 32.500 -0.080 0.000 0.727 46 K HN 0.047 nan 8.250 nan 0.000 0.439 47 E N -0.607 119.533 120.200 -0.100 0.000 2.414 47 E HA -0.023 4.326 4.350 -0.002 0.000 0.208 47 E C -0.589 175.951 176.600 -0.101 0.000 0.820 47 E CA -0.076 56.275 56.400 -0.082 0.000 1.143 47 E CB 0.499 30.165 29.700 -0.057 0.000 1.150 47 E HN 0.086 nan 8.360 nan 0.000 0.540 48 D N 2.332 122.645 120.400 -0.146 0.000 2.886 48 D HA -0.110 4.529 4.640 -0.002 0.000 0.221 48 D C -2.388 173.834 176.300 -0.130 0.000 1.227 48 D CA 0.198 54.098 54.000 -0.167 0.000 0.746 48 D CB -0.048 40.656 40.800 -0.161 0.000 0.935 48 D HN 0.072 nan 8.370 nan 0.000 0.399 49 P HA 0.081 nan 4.420 nan 0.000 0.274 49 P C -0.004 177.218 177.300 -0.131 0.000 1.231 49 P CA -0.600 62.463 63.100 -0.063 0.000 0.790 49 P CB 0.814 32.560 31.700 0.076 0.000 0.951 50 V N 3.175 122.971 119.914 -0.197 0.000 2.557 50 V HA -0.081 4.038 4.120 -0.002 0.000 0.301 50 V C 1.865 177.833 176.094 -0.209 0.000 1.026 50 V CA 0.489 62.602 62.300 -0.311 0.000 1.137 50 V CB 0.517 31.987 31.823 -0.588 0.000 0.917 50 V HN 0.368 nan 8.190 nan 0.000 0.484 51 V N 4.892 124.699 119.914 -0.177 0.000 2.436 51 V HA 0.143 4.262 4.120 -0.002 0.000 0.240 51 V C 0.253 176.590 176.094 0.405 0.000 1.040 51 V CA 1.031 63.310 62.300 -0.034 0.000 1.052 51 V CB -0.286 31.399 31.823 -0.230 0.000 0.707 51 V HN 0.934 nan 8.190 nan 0.000 0.469 52 Y N -1.581 118.774 120.300 0.092 0.000 2.609 52 Y HA 0.805 5.356 4.550 0.001 0.000 0.336 52 Y C -0.848 175.106 175.900 0.091 0.000 1.129 52 Y CA -1.429 56.795 58.100 0.208 0.000 1.040 52 Y CB 1.246 39.826 38.460 0.201 0.000 1.310 52 Y HN -0.011 nan 8.280 nan 0.000 0.460 53 E N 1.228 121.587 120.200 0.266 0.000 2.227 53 E HA 0.710 5.059 4.350 -0.002 0.000 0.268 53 E C -1.584 175.024 176.600 0.012 0.000 0.907 53 E CA -1.261 55.153 56.400 0.024 0.000 0.786 53 E CB 3.035 32.783 29.700 0.081 0.000 1.191 53 E HN 0.510 nan 8.360 nan 0.000 0.411 54 V N 2.717 122.512 119.914 -0.197 0.000 2.656 54 V HA 0.328 4.447 4.120 -0.002 0.000 0.307 54 V C -1.460 174.413 176.094 -0.368 0.000 1.051 54 V CA -0.830 61.406 62.300 -0.106 0.000 0.893 54 V CB 1.132 32.973 31.823 0.030 0.000 0.999 54 V HN 0.601 nan 8.190 nan 0.000 0.426 55 Y N 2.781 123.107 120.300 0.043 0.000 2.464 55 Y HA 0.737 5.285 4.550 -0.003 0.000 0.326 55 Y C 0.409 176.322 175.900 0.023 0.000 0.969 55 Y CA -0.497 57.622 58.100 0.031 0.000 1.270 55 Y CB 1.714 40.198 38.460 0.039 0.000 1.103 55 Y HN 0.701 nan 8.280 nan 0.000 0.491 56 A N 2.778 125.645 122.820 0.078 0.000 2.318 56 A HA 0.764 5.083 4.320 -0.002 0.000 0.324 56 A C -1.030 176.494 177.584 -0.100 0.000 1.170 56 A CA -0.717 51.333 52.037 0.020 0.000 0.810 56 A CB 0.732 19.778 19.000 0.077 0.000 1.198 56 A HN 0.480 nan 8.150 nan 0.000 0.484 57 V N 3.654 123.372 119.914 -0.327 0.000 2.294 57 V HA 0.302 4.421 4.120 -0.002 0.000 0.272 57 V C -0.099 175.787 176.094 -0.347 0.000 1.027 57 V CA -0.203 61.833 62.300 -0.440 0.000 0.823 57 V CB 0.410 31.706 31.823 -0.878 0.000 1.030 57 V HN 0.940 nan 8.190 nan 0.000 0.457 58 E N 3.558 123.666 120.200 -0.153 0.000 2.199 58 E HA 0.518 4.867 4.350 -0.002 0.000 0.269 58 E C -0.855 175.722 176.600 -0.038 0.000 0.899 58 E CA -0.848 55.498 56.400 -0.089 0.000 0.772 58 E CB 2.170 31.864 29.700 -0.011 0.000 1.155 58 E HN 0.513 nan 8.360 nan 0.000 0.408 59 Q N 1.527 121.309 119.800 -0.030 0.000 2.169 59 Q HA 0.168 4.507 4.340 -0.002 0.000 0.234 59 Q C 0.059 176.065 176.000 0.010 0.000 0.980 59 Q CA -0.485 55.323 55.803 0.009 0.000 0.941 59 Q CB 0.711 29.460 28.738 0.018 0.000 1.199 59 Q HN 0.585 nan 8.270 nan 0.000 0.496 60 E N 0.174 120.386 120.200 0.020 0.000 2.408 60 E HA 0.037 4.386 4.350 -0.002 0.000 0.259 60 E C -0.796 175.816 176.600 0.020 0.000 1.110 60 E CA -0.082 56.331 56.400 0.022 0.000 0.929 60 E CB 0.392 30.105 29.700 0.022 0.000 0.971 60 E HN 0.364 nan 8.360 nan 0.000 0.438 61 E N 1.736 121.952 120.200 0.026 0.000 1.774 61 E HA 0.067 4.416 4.350 -0.002 0.000 0.265 61 E C -0.602 176.010 176.600 0.021 0.000 1.207 61 E CA 0.234 56.650 56.400 0.026 0.000 1.054 61 E CB 0.223 29.945 29.700 0.038 0.000 1.074 61 E HN 0.199 nan 8.360 nan 0.000 0.433 62 K N 2.207 122.616 120.400 0.015 0.000 2.371 62 K HA 0.250 4.569 4.320 -0.002 0.000 0.251 62 K C -0.406 176.201 176.600 0.012 0.000 0.934 62 K CA -0.787 55.509 56.287 0.016 0.000 0.798 62 K CB 2.287 34.798 32.500 0.018 0.000 1.204 62 K HN 0.279 nan 8.250 nan 0.000 0.427 63 E N 0.078 120.287 120.200 0.014 0.000 2.452 63 E HA -0.019 4.330 4.350 -0.002 0.000 0.261 63 E C 0.911 177.518 176.600 0.013 0.000 0.987 63 E CA 1.226 57.634 56.400 0.013 0.000 0.926 63 E CB 0.285 29.995 29.700 0.017 0.000 0.934 63 E HN 0.891 nan 8.360 nan 0.000 0.452 64 G N 2.999 111.804 108.800 0.009 0.000 2.284 64 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.247 64 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.247 64 G C 0.230 175.132 174.900 0.004 0.000 1.012 64 G CA 0.294 45.399 45.100 0.009 0.000 0.618 64 G HN 0.610 nan 8.290 nan 0.000 0.521 65 D N 0.249 120.650 120.400 0.001 0.000 2.348 65 D HA 0.682 5.321 4.640 -0.002 0.000 0.249 65 D C 0.459 176.743 176.300 -0.027 0.000 1.110 65 D CA -0.150 53.848 54.000 -0.003 0.000 0.967 65 D CB 0.834 41.638 40.800 0.006 0.000 1.139 65 D HN 0.291 nan 8.370 nan 0.000 0.466 66 L N 2.121 123.324 121.223 -0.032 0.000 2.401 66 L HA 0.421 4.760 4.340 -0.002 0.000 0.266 66 L C -0.284 176.520 176.870 -0.110 0.000 0.991 66 L CA -1.030 53.767 54.840 -0.072 0.000 0.818 66 L CB 1.979 44.020 42.059 -0.029 0.000 1.321 66 L HN 0.237 nan 8.230 nan 0.000 0.413 67 N N 1.571 120.074 118.700 -0.329 0.000 2.443 67 N HA 0.741 5.480 4.740 -0.002 0.000 0.293 67 N C -1.097 174.174 175.510 -0.397 0.000 1.159 67 N CA -0.301 52.444 53.050 -0.509 0.000 0.904 67 N CB 1.932 39.815 38.487 -1.006 0.000 1.214 67 N HN 0.416 nan 8.380 nan 0.000 0.513 68 F N -1.844 117.959 119.950 -0.245 0.000 2.645 68 F HA 0.925 5.450 4.527 -0.002 0.000 0.310 68 F C -1.223 174.672 175.800 0.159 0.000 1.102 68 F CA -1.298 56.693 58.000 -0.016 0.000 0.952 68 F CB 1.281 40.286 39.000 0.008 0.000 1.326 68 F HN 0.502 nan 8.300 nan 0.000 0.456 69 A N 1.100 124.145 122.820 0.374 0.000 2.566 69 A HA 0.698 5.017 4.320 -0.002 0.000 0.297 69 A C -0.752 176.972 177.584 0.233 0.000 1.059 69 A CA -0.348 51.849 52.037 0.267 0.000 0.691 69 A CB 1.079 20.262 19.000 0.305 0.000 1.282 69 A HN 1.253 nan 8.150 nan 0.000 0.401 70 T N -0.396 114.274 114.554 0.192 0.000 2.928 70 T HA 0.782 5.131 4.350 -0.002 0.000 0.284 70 T C -0.023 174.665 174.700 -0.018 0.000 1.008 70 T CA -0.422 61.708 62.100 0.050 0.000 1.057 70 T CB 1.450 70.354 68.868 0.060 0.000 1.018 70 T HN 0.653 nan 8.240 nan 0.000 0.493 71 T N 1.381 115.706 114.554 -0.381 0.000 2.861 71 T HA 0.535 4.884 4.350 -0.002 0.000 0.287 71 T C -0.729 173.697 174.700 -0.456 0.000 1.003 71 T CA -0.654 61.215 62.100 -0.385 0.000 0.977 71 T CB 1.575 70.081 68.868 -0.603 0.000 0.996 71 T HN 0.589 nan 8.240 nan 0.000 0.448 72 V N 4.218 124.093 119.914 -0.066 0.000 2.293 72 V HA 0.392 4.511 4.120 -0.002 0.000 0.275 72 V C -0.244 175.961 176.094 0.186 0.000 1.021 72 V CA -0.696 61.604 62.300 -0.000 0.000 0.815 72 V CB 1.055 32.962 31.823 0.141 0.000 1.025 72 V HN 0.714 nan 8.190 nan 0.000 0.448 73 L N 5.823 127.141 121.223 0.159 0.000 2.255 73 L HA 0.518 4.858 4.340 -0.002 0.000 0.289 73 L C -0.499 176.618 176.870 0.411 0.000 1.046 73 L CA -0.472 54.608 54.840 0.400 0.000 0.816 73 L CB 0.772 43.102 42.059 0.453 0.000 1.197 73 L HN 0.529 nan 8.230 nan 0.000 0.427 74 Y N 5.959 126.491 120.300 0.387 0.000 2.457 74 Y HA 0.131 4.681 4.550 0.000 0.000 0.341 74 Y C -1.643 174.449 175.900 0.321 0.000 1.240 74 Y CA -1.434 56.869 58.100 0.339 0.000 1.437 74 Y CB 0.343 39.013 38.460 0.350 0.000 1.328 74 Y HN 0.476 nan 8.280 nan 0.000 0.588 75 P HA 0.362 nan 4.420 nan 0.000 0.279 75 P C -0.319 176.802 177.300 -0.298 0.000 1.239 75 P CA -0.041 63.095 63.100 0.061 0.000 0.789 75 P CB 1.577 33.302 31.700 0.043 0.000 0.933 76 G N 1.172 109.626 108.800 -0.576 0.000 2.325 76 G HA2 0.384 4.343 3.960 -0.002 0.000 0.297 76 G HA3 0.384 4.343 3.960 -0.002 0.000 0.297 76 G C -2.015 172.397 174.900 -0.813 0.000 1.448 76 G CA -0.738 43.600 45.100 -1.271 0.000 0.838 76 G HN 0.415 nan 8.290 nan 0.000 0.579 77 K N -0.602 119.467 120.400 -0.552 0.000 2.426 77 K HA 0.655 4.975 4.320 -0.002 0.000 0.251 77 K C -1.146 175.441 176.600 -0.021 0.000 0.941 77 K CA -0.902 55.282 56.287 -0.170 0.000 0.808 77 K CB 3.160 35.507 32.500 -0.255 0.000 1.265 77 K HN 0.292 nan 8.250 nan 0.000 0.432 78 V N 2.891 122.791 119.914 -0.024 0.000 2.293 78 V HA 0.344 4.463 4.120 -0.002 0.000 0.275 78 V C 0.858 176.943 176.094 -0.015 0.000 1.021 78 V CA 0.302 62.530 62.300 -0.119 0.000 0.815 78 V CB 0.067 31.568 31.823 -0.535 0.000 1.025 78 V HN 1.150 nan 8.190 nan 0.000 0.448 79 G N 5.578 114.367 108.800 -0.019 0.000 2.601 79 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.306 79 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.306 79 G C 0.805 175.668 174.900 -0.062 0.000 1.172 79 G CA 0.803 45.895 45.100 -0.013 0.000 0.966 79 G HN 0.580 nan 8.290 nan 0.000 0.542 80 K N 1.332 121.699 120.400 -0.056 0.000 2.358 80 K HA 0.240 4.559 4.320 -0.002 0.000 0.200 80 K C 0.633 177.107 176.600 -0.209 0.000 1.030 80 K CA 0.176 56.381 56.287 -0.136 0.000 1.097 80 K CB 0.807 33.261 32.500 -0.078 0.000 0.862 80 K HN 0.508 nan 8.250 nan 0.000 0.534 81 E N 0.964 121.126 120.200 -0.063 0.000 2.115 81 E HA 0.164 4.513 4.350 -0.002 0.000 0.282 81 E C -0.974 175.714 176.600 0.145 0.000 0.987 81 E CA -0.555 55.897 56.400 0.087 0.000 0.797 81 E CB 0.541 30.440 29.700 0.332 0.000 1.086 81 E HN -0.096 nan 8.360 nan 0.000 0.397 82 F N 3.303 123.407 119.950 0.255 0.000 2.553 82 F HA 0.051 4.582 4.527 0.007 0.000 0.356 82 F C 0.778 176.852 175.800 0.457 0.000 1.142 82 F CA -0.322 57.834 58.000 0.260 0.000 1.322 82 F CB 0.328 39.443 39.000 0.192 0.000 1.126 82 F HN 0.453 nan 8.300 nan 0.000 0.599 83 F N 3.511 123.688 119.950 0.378 0.000 2.629 83 F HA 0.050 4.576 4.527 -0.001 0.000 0.377 83 F C 0.174 176.189 175.800 0.359 0.000 1.101 83 F CA -0.473 57.705 58.000 0.296 0.000 1.301 83 F CB -0.700 38.465 39.000 0.274 0.000 1.062 83 F HN 0.247 nan 8.300 nan 0.000 0.583 84 F N -0.799 119.457 119.950 0.510 0.000 2.664 84 F HA 0.681 5.205 4.527 -0.004 0.000 0.317 84 F C -0.366 175.462 175.800 0.047 0.000 1.108 84 F CA -1.804 56.331 58.000 0.225 0.000 0.957 84 F CB 0.134 39.191 39.000 0.095 0.000 1.365 84 F HN 0.357 nan 8.300 nan 0.000 0.475 85 T N -1.776 112.883 114.554 0.176 0.000 2.849 85 T HA 0.309 4.658 4.350 -0.002 0.000 0.284 85 T C 0.752 175.563 174.700 0.184 0.000 1.004 85 T CA -0.534 61.429 62.100 -0.229 0.000 1.021 85 T CB 1.205 69.816 68.868 -0.429 0.000 1.013 85 T HN 0.782 nan 8.240 nan 0.000 0.527 86 K N 0.910 121.446 120.400 0.227 0.000 2.032 86 K HA 0.151 4.470 4.320 -0.002 0.000 0.209 86 K C 1.166 177.981 176.600 0.359 0.000 1.048 86 K CA 1.251 57.636 56.287 0.163 0.000 0.927 86 K CB -0.887 31.699 32.500 0.142 0.000 0.712 86 K HN 1.121 nan 8.250 nan 0.000 0.441 87 G N 1.702 110.699 108.800 0.327 0.000 2.785 87 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 87 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 87 G C -1.052 173.977 174.900 0.214 0.000 1.155 87 G CA -0.268 44.947 45.100 0.192 0.000 0.760 87 G HN 0.523 nan 8.290 nan 0.000 0.624 88 H N -0.085 118.861 119.070 -0.206 0.000 3.064 88 H HA 0.669 5.224 4.556 -0.001 0.000 0.352 88 H C -1.197 173.799 175.328 -0.554 0.000 1.260 88 H CA -1.170 54.666 56.048 -0.352 0.000 1.160 88 H CB 0.887 30.314 29.762 -0.558 0.000 1.879 88 H HN 0.435 nan 8.280 nan 0.000 0.544 89 F N 0.680 120.524 119.950 -0.176 0.000 2.368 89 F HA 0.301 4.829 4.527 0.001 0.000 0.315 89 F C 1.157 176.946 175.800 -0.019 0.000 1.145 89 F CA -0.277 57.624 58.000 -0.164 0.000 1.095 89 F CB 0.693 39.655 39.000 -0.063 0.000 1.286 89 F HN 0.495 nan 8.300 nan 0.000 0.530 90 H N -0.344 118.911 119.070 0.308 0.000 2.511 90 H HA 0.364 4.919 4.556 -0.002 0.000 0.346 90 H C 0.618 176.016 175.328 0.118 0.000 1.128 90 H CA -0.208 55.937 56.048 0.161 0.000 1.342 90 H CB 1.372 31.214 29.762 0.134 0.000 1.470 90 H HN 0.756 nan 8.280 nan 0.000 0.546 91 A N 3.044 125.978 122.820 0.191 0.000 1.902 91 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 91 A C 0.779 178.429 177.584 0.110 0.000 1.181 91 A CA 1.079 53.188 52.037 0.121 0.000 0.623 91 A CB -0.137 18.919 19.000 0.093 0.000 0.818 91 A HN 0.618 nan 8.150 nan 0.000 0.443 92 K N 0.948 121.416 120.400 0.113 0.000 2.250 92 K HA 0.323 4.642 4.320 -0.002 0.000 0.280 92 K C 0.400 177.077 176.600 0.129 0.000 1.098 92 K CA -0.317 56.026 56.287 0.093 0.000 0.916 92 K CB 0.895 33.429 32.500 0.057 0.000 1.209 92 K HN 0.319 nan 8.250 nan 0.000 0.461 93 L N 2.347 123.647 121.223 0.128 0.000 2.131 93 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 93 L C 1.436 178.287 176.870 -0.031 0.000 1.092 93 L CA 1.734 56.668 54.840 0.158 0.000 0.759 93 L CB -0.077 42.126 42.059 0.240 0.000 0.903 93 L HN 0.707 nan 8.230 nan 0.000 0.435 94 D N -1.049 119.238 120.400 -0.187 0.000 2.336 94 D HA -0.092 4.547 4.640 -0.002 0.000 0.229 94 D C 0.618 176.799 176.300 -0.199 0.000 1.061 94 D CA -0.051 53.632 54.000 -0.529 0.000 0.875 94 D CB -0.212 40.345 40.800 -0.405 0.000 0.904 94 D HN -0.011 nan 8.370 nan 0.000 0.525 95 R N 0.851 121.350 120.500 -0.001 0.000 2.267 95 R HA 0.606 4.945 4.340 -0.002 0.000 0.319 95 R C 0.275 176.679 176.300 0.172 0.000 1.067 95 R CA -0.262 55.881 56.100 0.071 0.000 0.936 95 R CB 0.711 31.022 30.300 0.019 0.000 1.006 95 R HN 0.187 nan 8.270 nan 0.000 0.452 96 A N 2.374 125.232 122.820 0.063 0.000 2.267 96 A HA 0.496 4.815 4.320 -0.002 0.000 0.271 96 A C -0.372 177.239 177.584 0.044 0.000 1.131 96 A CA -0.118 51.913 52.037 -0.011 0.000 0.818 96 A CB 0.458 19.435 19.000 -0.038 0.000 1.118 96 A HN 0.695 nan 8.150 nan 0.000 0.501 97 E N -1.565 118.589 120.200 -0.077 0.000 2.372 97 E HA 0.544 4.893 4.350 -0.002 0.000 0.279 97 E C -2.123 174.487 176.600 0.016 0.000 0.946 97 E CA -0.543 55.873 56.400 0.026 0.000 0.769 97 E CB 2.215 31.939 29.700 0.040 0.000 1.230 97 E HN 0.400 nan 8.360 nan 0.000 0.442 98 V N 3.661 123.640 119.914 0.107 0.000 2.444 98 V HA 0.424 4.543 4.120 -0.002 0.000 0.294 98 V C -1.283 174.909 176.094 0.163 0.000 1.022 98 V CA -0.630 61.752 62.300 0.137 0.000 0.850 98 V CB 0.979 32.872 31.823 0.116 0.000 0.992 98 V HN 0.576 nan 8.190 nan 0.000 0.426 99 Y N 3.099 123.373 120.300 -0.043 0.000 2.387 99 Y HA 0.700 5.249 4.550 -0.001 0.000 0.336 99 Y C 0.060 175.941 175.900 -0.032 0.000 1.067 99 Y CA -1.041 57.036 58.100 -0.038 0.000 1.114 99 Y CB 2.202 40.550 38.460 -0.185 0.000 1.208 99 Y HN 0.343 nan 8.280 nan 0.000 0.458 100 V N 2.871 122.867 119.914 0.137 0.000 2.409 100 V HA 0.643 4.762 4.120 -0.002 0.000 0.290 100 V C -0.200 175.926 176.094 0.053 0.000 1.017 100 V CA -1.244 61.089 62.300 0.055 0.000 0.841 100 V CB 1.099 32.919 31.823 -0.004 0.000 1.003 100 V HN 0.897 nan 8.190 nan 0.000 0.426 101 A N 4.838 127.691 122.820 0.055 0.000 2.366 101 A HA 0.749 5.068 4.320 -0.002 0.000 0.272 101 A C 0.546 178.124 177.584 -0.010 0.000 1.135 101 A CA -0.090 51.994 52.037 0.079 0.000 0.804 101 A CB 0.506 19.623 19.000 0.195 0.000 1.064 101 A HN 0.897 nan 8.150 nan 0.000 0.499 102 L N 0.912 122.091 121.223 -0.073 0.000 2.600 102 L HA 0.371 4.710 4.340 -0.002 0.000 0.213 102 L C 0.876 177.718 176.870 -0.048 0.000 1.045 102 L CA 0.515 55.233 54.840 -0.204 0.000 0.863 102 L CB 0.173 41.940 42.059 -0.488 0.000 1.189 102 L HN 0.671 nan 8.230 nan 0.000 0.484 103 K N -0.328 120.084 120.400 0.020 0.000 2.498 103 K HA 0.535 4.854 4.320 -0.002 0.000 0.254 103 K C -0.526 176.210 176.600 0.227 0.000 0.933 103 K CA 0.135 56.478 56.287 0.095 0.000 0.806 103 K CB 2.328 34.862 32.500 0.057 0.000 1.301 103 K HN 0.095 nan 8.250 nan 0.000 0.432 104 G N 2.321 111.241 108.800 0.200 0.000 2.627 104 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.214 104 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.214 104 G C -1.439 173.562 174.900 0.168 0.000 1.331 104 G CA -0.452 44.781 45.100 0.220 0.000 0.891 104 G HN 0.568 nan 8.290 nan 0.000 0.539 105 K N 0.047 120.432 120.400 -0.023 0.000 2.507 105 K HA 0.672 4.991 4.320 -0.002 0.000 0.251 105 K C 0.379 176.566 176.600 -0.688 0.000 0.943 105 K CA 0.117 56.240 56.287 -0.273 0.000 0.794 105 K CB 1.246 33.655 32.500 -0.152 0.000 1.188 105 K HN 1.847 nan 8.250 nan 0.000 0.428 106 G N 1.482 109.686 108.800 -0.993 0.000 2.562 106 G HA2 0.653 4.612 3.960 -0.002 0.000 0.190 106 G HA3 0.653 4.612 3.960 -0.002 0.000 0.190 106 G C -0.698 173.809 174.900 -0.654 0.000 1.196 106 G CA -0.126 44.392 45.100 -0.970 0.000 0.986 106 G HN 0.897 nan 8.290 nan 0.000 0.512 107 G N -1.249 107.200 108.800 -0.586 0.000 2.340 107 G HA2 0.571 4.530 3.960 -0.002 0.000 0.299 107 G HA3 0.571 4.530 3.960 -0.002 0.000 0.299 107 G C -1.690 172.810 174.900 -0.667 0.000 1.291 107 G CA -0.035 44.541 45.100 -0.873 0.000 0.841 107 G HN 0.925 nan 8.290 nan 0.000 0.500 108 M N 0.772 119.833 119.600 -0.898 0.000 2.327 108 M HA 0.622 5.101 4.480 -0.002 0.000 0.298 108 M C -1.421 174.676 176.300 -0.339 0.000 1.065 108 M CA -0.806 54.176 55.300 -0.529 0.000 0.916 108 M CB 1.857 34.091 32.600 -0.609 0.000 1.630 108 M HN 0.412 nan 8.290 nan 0.000 0.442 109 L N 5.585 126.705 121.223 -0.172 0.000 2.275 109 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 109 L C -1.320 175.502 176.870 -0.082 0.000 1.046 109 L CA -0.622 54.155 54.840 -0.105 0.000 0.805 109 L CB 1.320 43.172 42.059 -0.346 0.000 1.193 109 L HN 0.657 nan 8.230 nan 0.000 0.426 110 L N 4.075 125.384 121.223 0.143 0.000 2.370 110 L HA 0.601 4.940 4.340 -0.002 0.000 0.266 110 L C -0.501 176.676 176.870 0.512 0.000 1.002 110 L CA -0.256 54.771 54.840 0.312 0.000 0.818 110 L CB 2.083 44.202 42.059 0.100 0.000 1.325 110 L HN 0.597 nan 8.230 nan 0.000 0.418 111 Q N 0.198 120.238 119.800 0.401 0.000 2.472 111 Q HA 0.623 4.962 4.340 -0.002 0.000 0.281 111 Q C -1.295 174.568 176.000 -0.230 0.000 0.997 111 Q CA -0.924 54.919 55.803 0.066 0.000 0.828 111 Q CB 2.092 30.724 28.738 -0.176 0.000 1.443 111 Q HN 0.616 nan 8.270 nan 0.000 0.390 112 T N -1.614 112.648 114.554 -0.487 0.000 2.847 112 T HA 0.413 4.762 4.350 -0.002 0.000 0.279 112 T C -1.935 172.739 174.700 -0.045 0.000 0.984 112 T CA -1.544 60.259 62.100 -0.496 0.000 0.988 112 T CB 0.836 69.260 68.868 -0.741 0.000 1.040 112 T HN 0.485 nan 8.240 nan 0.000 0.528 113 P HA -0.071 nan 4.420 nan 0.000 0.219 113 P C 1.215 178.474 177.300 -0.068 0.000 1.146 113 P CA 0.983 64.018 63.100 -0.108 0.000 0.808 113 P CB -0.004 31.540 31.700 -0.262 0.000 0.779 114 E N -1.520 118.623 120.200 -0.095 0.000 2.204 114 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 114 E C 1.511 178.143 176.600 0.055 0.000 0.989 114 E CA 1.044 57.417 56.400 -0.044 0.000 0.824 114 E CB -0.462 29.191 29.700 -0.078 0.000 0.756 114 E HN 0.281 nan 8.360 nan 0.000 0.477 115 G N 1.528 110.345 108.800 0.027 0.000 2.184 115 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.206 115 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.206 115 G C -0.434 174.392 174.900 -0.122 0.000 0.995 115 G CA -0.129 45.007 45.100 0.060 0.000 0.651 115 G HN 0.137 nan 8.290 nan 0.000 0.511 116 D N 1.510 121.851 120.400 -0.098 0.000 2.348 116 D HA 0.533 5.172 4.640 -0.002 0.000 0.253 116 D C 0.532 176.833 176.300 0.001 0.000 1.161 116 D CA 1.053 55.017 54.000 -0.060 0.000 0.876 116 D CB 1.576 42.359 40.800 -0.027 0.000 1.160 116 D HN 0.657 nan 8.370 nan 0.000 0.459 117 A N 2.704 125.552 122.820 0.047 0.000 2.330 117 A HA 0.536 4.855 4.320 -0.002 0.000 0.327 117 A C -0.110 177.598 177.584 0.208 0.000 1.155 117 A CA -0.735 51.388 52.037 0.144 0.000 0.803 117 A CB 1.521 20.541 19.000 0.034 0.000 1.208 117 A HN 0.402 nan 8.150 nan 0.000 0.477 118 K N 1.572 122.125 120.400 0.256 0.000 2.318 118 K HA 0.476 4.795 4.320 -0.002 0.000 0.249 118 K C -1.418 175.267 176.600 0.141 0.000 0.942 118 K CA -0.502 55.869 56.287 0.140 0.000 0.808 118 K CB 1.329 33.824 32.500 -0.010 0.000 1.189 118 K HN 0.805 nan 8.250 nan 0.000 0.428 119 W N 7.362 128.614 121.300 -0.080 0.000 2.475 119 W HA 0.476 5.122 4.660 -0.023 0.000 0.317 119 W C -1.566 174.874 176.519 -0.132 0.000 1.046 119 W CA -0.908 56.370 57.345 -0.113 0.000 1.215 119 W CB 0.866 30.272 29.460 -0.090 0.000 1.335 119 W HN 0.314 nan 8.180 nan 0.000 0.471 120 I N 5.270 125.300 120.570 -0.899 0.000 2.410 120 I HA 0.090 4.260 4.170 -0.002 0.000 0.286 120 I C 0.524 175.931 176.117 -1.183 0.000 1.009 120 I CA -0.625 60.187 61.300 -0.812 0.000 1.111 120 I CB 1.213 38.892 38.000 -0.535 0.000 1.262 120 I HN 0.260 nan 8.210 nan 0.000 0.443 121 S N 7.243 122.388 115.700 -0.924 0.000 2.552 121 S HA 0.345 4.814 4.470 -0.002 0.000 0.289 121 S C 0.116 174.466 174.600 -0.416 0.000 1.304 121 S CA 0.101 57.943 58.200 -0.597 0.000 1.063 121 S CB 0.291 63.358 63.200 -0.222 0.000 0.848 121 S HN 0.436 nan 8.310 nan 0.000 0.499 122 M N 2.931 122.316 119.600 -0.358 0.000 2.259 122 M HA 0.439 4.918 4.480 -0.002 0.000 0.304 122 M C -0.581 175.659 176.300 -0.099 0.000 1.019 122 M CA -0.392 54.806 55.300 -0.170 0.000 0.922 122 M CB 2.100 34.691 32.600 -0.015 0.000 1.600 122 M HN 0.515 nan 8.290 nan 0.000 0.433 123 E N 2.843 123.039 120.200 -0.007 0.000 2.359 123 E HA 0.577 4.926 4.350 -0.002 0.000 0.266 123 E C -2.583 174.067 176.600 0.084 0.000 0.920 123 E CA -1.754 54.664 56.400 0.030 0.000 0.788 123 E CB 2.067 31.762 29.700 -0.008 0.000 1.279 123 E HN 0.220 nan 8.360 nan 0.000 0.438 124 P HA 0.047 nan 4.420 nan 0.000 0.262 124 P C 0.376 177.701 177.300 0.041 0.000 1.182 124 P CA 1.343 64.486 63.100 0.071 0.000 0.761 124 P CB 0.455 32.196 31.700 0.068 0.000 0.795 125 G N 1.759 110.575 108.800 0.027 0.000 2.217 125 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.246 125 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.246 125 G C 0.280 175.185 174.900 0.008 0.000 0.990 125 G CA 0.044 45.154 45.100 0.018 0.000 0.627 125 G HN 0.588 nan 8.290 nan 0.000 0.522 126 T N 1.782 116.341 114.554 0.010 0.000 2.779 126 T HA 0.481 4.830 4.350 -0.002 0.000 0.296 126 T C 0.411 175.107 174.700 -0.008 0.000 0.938 126 T CA 0.032 62.124 62.100 -0.013 0.000 1.119 126 T CB 2.020 70.867 68.868 -0.036 0.000 0.891 126 T HN 0.436 nan 8.240 nan 0.000 0.526 127 V N 5.012 124.918 119.914 -0.013 0.000 2.439 127 V HA 0.367 4.486 4.120 -0.002 0.000 0.282 127 V C 0.156 176.237 176.094 -0.021 0.000 1.039 127 V CA -0.684 61.618 62.300 0.003 0.000 0.913 127 V CB 1.612 33.444 31.823 0.014 0.000 0.983 127 V HN 0.637 nan 8.190 nan 0.000 0.460 128 V N 5.145 125.045 119.914 -0.023 0.000 2.417 128 V HA 0.310 4.429 4.120 -0.002 0.000 0.291 128 V C -0.681 175.403 176.094 -0.017 0.000 1.024 128 V CA -0.810 61.434 62.300 -0.092 0.000 0.861 128 V CB 1.532 33.203 31.823 -0.252 0.000 0.985 128 V HN 0.791 nan 8.190 nan 0.000 0.436 129 Y N 5.140 125.358 120.300 -0.137 0.000 2.452 129 Y HA 0.490 5.038 4.550 -0.004 0.000 0.348 129 Y C -0.070 175.711 175.900 -0.197 0.000 0.985 129 Y CA -0.289 57.738 58.100 -0.121 0.000 1.214 129 Y CB 1.115 39.509 38.460 -0.111 0.000 1.136 129 Y HN 0.425 nan 8.280 nan 0.000 0.523 130 V N 10.100 129.614 119.914 -0.667 0.000 2.368 130 V HA 0.268 4.387 4.120 -0.002 0.000 0.266 130 V C -2.058 173.507 176.094 -0.881 0.000 1.045 130 V CA -1.845 60.053 62.300 -0.671 0.000 0.899 130 V CB 0.563 32.059 31.823 -0.544 0.000 1.006 130 V HN 0.718 nan 8.190 nan 0.000 0.470 131 P HA 0.320 nan 4.420 nan 0.000 0.276 131 P C -2.692 174.603 177.300 -0.007 0.000 1.252 131 P CA -2.033 60.816 63.100 -0.420 0.000 0.802 131 P CB -0.158 31.522 31.700 -0.034 0.000 1.035 132 P HA -0.123 nan 4.420 nan 0.000 0.264 132 P C -0.497 176.825 177.300 0.035 0.000 1.173 132 P CA 1.012 64.027 63.100 -0.141 0.000 0.761 132 P CB -0.359 31.131 31.700 -0.350 0.000 0.794 133 Y N -2.199 118.227 120.300 0.210 0.000 4.936 133 Y HA -0.192 4.357 4.550 -0.002 0.000 0.260 133 Y C -0.084 175.884 175.900 0.113 0.000 0.928 133 Y CA 0.553 58.734 58.100 0.135 0.000 1.869 133 Y CB -2.974 35.484 38.460 -0.004 0.000 1.344 133 Y HN 0.389 nan 8.280 nan 0.000 0.521 134 W N 1.769 123.158 121.300 0.148 0.000 2.308 134 W HA 0.751 5.413 4.660 0.003 0.000 0.311 134 W C 0.542 176.984 176.519 -0.129 0.000 1.088 134 W CA -0.485 56.871 57.345 0.019 0.000 1.309 134 W CB 0.711 30.145 29.460 -0.044 0.000 1.229 134 W HN 0.259 nan 8.180 nan 0.000 0.427 135 A N 4.753 127.296 122.820 -0.461 0.000 2.555 135 A HA 0.206 4.525 4.320 -0.002 0.000 0.233 135 A C -0.071 177.429 177.584 -0.140 0.000 1.060 135 A CA 0.428 51.940 52.037 -0.874 0.000 0.759 135 A CB -0.086 17.872 19.000 -1.738 0.000 0.995 135 A HN 0.667 nan 8.150 nan 0.000 0.506 136 H N 0.495 119.414 119.070 -0.251 0.000 2.947 136 H HA 0.709 5.264 4.556 -0.002 0.000 0.354 136 H C -0.793 174.397 175.328 -0.230 0.000 1.085 136 H CA -0.837 55.079 56.048 -0.220 0.000 1.253 136 H CB 0.941 30.502 29.762 -0.335 0.000 1.757 136 H HN 0.833 nan 8.280 nan 0.000 0.523 137 R N 1.939 122.256 120.500 -0.304 0.000 2.628 137 R HA 0.446 4.785 4.340 -0.002 0.000 0.288 137 R C -1.181 174.946 176.300 -0.289 0.000 0.980 137 R CA -0.474 55.395 56.100 -0.385 0.000 0.891 137 R CB 1.840 31.596 30.300 -0.905 0.000 1.188 137 R HN 0.835 nan 8.270 nan 0.000 0.450 138 T N 0.302 114.785 114.554 -0.118 0.000 2.859 138 T HA 0.571 4.920 4.350 -0.002 0.000 0.281 138 T C -0.344 174.467 174.700 0.186 0.000 1.005 138 T CA -0.727 61.359 62.100 -0.023 0.000 1.025 138 T CB 1.833 70.693 68.868 -0.013 0.000 0.977 138 T HN 0.226 nan 8.240 nan 0.000 0.458 139 V N 2.795 122.854 119.914 0.241 0.000 2.540 139 V HA 0.470 4.589 4.120 -0.002 0.000 0.302 139 V C -0.290 175.936 176.094 0.219 0.000 1.035 139 V CA -1.036 61.462 62.300 0.329 0.000 0.873 139 V CB 1.718 33.761 31.823 0.366 0.000 0.992 139 V HN 0.964 nan 8.190 nan 0.000 0.428 140 N N 4.490 123.356 118.700 0.278 0.000 2.420 140 N HA 0.300 5.039 4.740 -0.002 0.000 0.249 140 N C 0.413 175.828 175.510 -0.158 0.000 1.033 140 N CA -0.461 52.651 53.050 0.103 0.000 0.944 140 N CB 1.094 39.769 38.487 0.312 0.000 1.113 140 N HN 0.798 nan 8.380 nan 0.000 0.502 141 I N 0.520 120.806 120.570 -0.473 0.000 3.904 141 I HA 0.493 4.662 4.170 -0.002 0.000 0.333 141 I C 0.666 176.474 176.117 -0.514 0.000 1.361 141 I CA -0.544 60.116 61.300 -1.066 0.000 1.116 141 I CB 0.209 37.638 38.000 -0.952 0.000 1.028 141 I HN 0.254 nan 8.210 nan 0.000 0.398 142 G N 0.500 109.169 108.800 -0.218 0.000 2.938 142 G HA2 0.340 4.299 3.960 -0.002 0.000 0.258 142 G HA3 0.340 4.299 3.960 -0.002 0.000 0.258 142 G C -0.619 174.285 174.900 0.007 0.000 1.356 142 G CA -0.330 44.721 45.100 -0.081 0.000 1.052 142 G HN 0.219 nan 8.290 nan 0.000 0.550 143 D N 0.240 120.650 120.400 0.017 0.000 2.670 143 D HA 0.189 4.828 4.640 -0.002 0.000 0.255 143 D C 0.075 176.392 176.300 0.029 0.000 1.286 143 D CA 0.149 54.166 54.000 0.029 0.000 0.830 143 D CB 0.692 41.508 40.800 0.026 0.000 1.065 143 D HN 0.670 nan 8.370 nan 0.000 0.486 144 E N -1.056 119.166 120.200 0.037 0.000 2.437 144 E HA 0.446 4.795 4.350 -0.002 0.000 0.280 144 E C -3.210 173.416 176.600 0.043 0.000 1.044 144 E CA -2.142 54.276 56.400 0.030 0.000 0.826 144 E CB 1.103 30.822 29.700 0.030 0.000 1.358 144 E HN -0.322 nan 8.360 nan 0.000 0.459 145 P HA -0.022 nan 4.420 nan 0.000 0.264 145 P C -1.198 176.187 177.300 0.141 0.000 1.183 145 P CA 0.107 63.190 63.100 -0.028 0.000 0.763 145 P CB 0.062 31.630 31.700 -0.220 0.000 0.807 146 F N 5.405 125.380 119.950 0.042 0.000 2.391 146 F HA 0.486 5.018 4.527 0.008 0.000 0.359 146 F C -0.537 175.323 175.800 0.099 0.000 1.122 146 F CA -1.184 56.884 58.000 0.112 0.000 1.120 146 F CB -0.054 39.060 39.000 0.189 0.000 1.142 146 F HN 0.135 nan 8.300 nan 0.000 0.483 147 I N 8.454 128.881 120.570 -0.238 0.000 2.466 147 I HA 0.451 4.620 4.170 -0.002 0.000 0.289 147 I C -1.129 174.756 176.117 -0.386 0.000 1.026 147 I CA -0.757 60.320 61.300 -0.371 0.000 1.078 147 I CB 1.568 39.463 38.000 -0.174 0.000 1.249 147 I HN 0.529 nan 8.210 nan 0.000 0.429 148 F N 5.124 124.865 119.950 -0.350 0.000 2.668 148 F HA 0.749 5.274 4.527 -0.003 0.000 0.309 148 F C -1.810 173.894 175.800 -0.160 0.000 1.117 148 F CA -1.294 56.535 58.000 -0.285 0.000 0.951 148 F CB 1.365 40.176 39.000 -0.313 0.000 1.323 148 F HN 0.233 nan 8.300 nan 0.000 0.451 149 L N 2.589 123.867 121.223 0.092 0.000 2.322 149 L HA 0.928 5.267 4.340 -0.002 0.000 0.281 149 L C -0.844 176.071 176.870 0.074 0.000 1.014 149 L CA -0.640 54.243 54.840 0.071 0.000 0.815 149 L CB 1.335 43.402 42.059 0.014 0.000 1.247 149 L HN 1.005 nan 8.230 nan 0.000 0.421 150 A N 5.675 128.519 122.820 0.040 0.000 2.304 150 A HA 0.811 5.130 4.320 -0.002 0.000 0.323 150 A C -0.931 176.764 177.584 0.184 0.000 1.195 150 A CA -0.412 51.534 52.037 -0.153 0.000 0.826 150 A CB 0.534 19.303 19.000 -0.384 0.000 1.184 150 A HN 0.629 nan 8.150 nan 0.000 0.496 151 I N 2.721 123.388 120.570 0.163 0.000 2.406 151 I HA 0.557 4.726 4.170 -0.002 0.000 0.290 151 I C -0.877 175.393 176.117 0.255 0.000 0.999 151 I CA -0.242 61.178 61.300 0.201 0.000 1.124 151 I CB 1.567 39.622 38.000 0.092 0.000 1.289 151 I HN 0.635 nan 8.210 nan 0.000 0.441 152 Y N 4.227 124.550 120.300 0.037 0.000 2.544 152 Y HA 0.774 5.323 4.550 -0.002 0.000 0.342 152 Y C -3.138 172.743 175.900 -0.033 0.000 1.062 152 Y CA -3.809 54.281 58.100 -0.017 0.000 1.023 152 Y CB 0.553 38.992 38.460 -0.036 0.000 1.308 152 Y HN 0.292 nan 8.280 nan 0.000 0.457 153 P HA 0.123 nan 4.420 nan 0.000 0.265 153 P C 0.432 177.689 177.300 -0.073 0.000 1.193 153 P CA 0.755 63.828 63.100 -0.045 0.000 0.765 153 P CB 1.141 32.824 31.700 -0.029 0.000 0.823 154 A N 3.856 126.623 122.820 -0.089 0.000 2.024 154 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 154 A C 1.429 179.006 177.584 -0.011 0.000 1.164 154 A CA 1.997 53.989 52.037 -0.075 0.000 0.643 154 A CB -0.953 18.018 19.000 -0.049 0.000 0.806 154 A HN 0.630 nan 8.150 nan 0.000 0.451 155 D N -0.977 119.418 120.400 -0.008 0.000 2.342 155 D HA 0.390 5.029 4.640 -0.002 0.000 0.221 155 D C 1.302 177.597 176.300 -0.008 0.000 1.101 155 D CA 0.637 54.641 54.000 0.007 0.000 0.837 155 D CB -0.291 40.516 40.800 0.011 0.000 0.938 155 D HN 0.270 nan 8.370 nan 0.000 0.508 156 A N 0.930 123.719 122.820 -0.053 0.000 1.902 156 A HA 0.310 4.629 4.320 -0.002 0.000 0.217 156 A C 1.694 179.226 177.584 -0.087 0.000 1.181 156 A CA 1.371 53.313 52.037 -0.158 0.000 0.623 156 A CB -1.243 17.430 19.000 -0.545 0.000 0.818 156 A HN 0.712 nan 8.150 nan 0.000 0.443 157 G N -1.847 106.910 108.800 -0.073 0.000 2.801 157 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.244 157 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.244 157 G C -0.495 174.246 174.900 -0.265 0.000 1.385 157 G CA 0.263 45.345 45.100 -0.030 0.000 0.894 157 G HN 1.071 nan 8.290 nan 0.000 0.562 158 H N -0.350 118.709 119.070 -0.017 0.000 2.600 158 H HA 0.604 5.158 4.556 -0.002 0.000 0.357 158 H C -0.782 174.466 175.328 -0.132 0.000 1.106 158 H CA -0.373 55.534 56.048 -0.234 0.000 1.193 158 H CB 2.130 31.566 29.762 -0.542 0.000 1.594 158 H HN 0.504 nan 8.280 nan 0.000 0.526 159 D N 2.536 122.919 120.400 -0.030 0.000 2.438 159 D HA 0.093 4.732 4.640 -0.002 0.000 0.257 159 D C -0.198 176.129 176.300 0.046 0.000 1.148 159 D CA -0.343 53.697 54.000 0.067 0.000 0.902 159 D CB 0.081 40.965 40.800 0.140 0.000 1.062 159 D HN 0.547 nan 8.370 nan 0.000 0.518 160 Y N 1.383 121.832 120.300 0.248 0.000 2.395 160 Y HA 0.091 4.640 4.550 -0.002 0.000 0.293 160 Y C 2.415 178.435 175.900 0.200 0.000 1.123 160 Y CA 0.712 58.962 58.100 0.249 0.000 1.227 160 Y CB 0.220 38.815 38.460 0.225 0.000 1.012 160 Y HN 0.469 nan 8.280 nan 0.000 0.552 161 G N -0.222 108.746 108.800 0.281 0.000 2.514 161 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 161 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 161 G C 1.783 176.752 174.900 0.115 0.000 1.198 161 G CA 1.847 47.050 45.100 0.170 0.000 0.780 161 G HN 0.278 nan 8.290 nan 0.000 0.565 162 T N 1.261 115.884 114.554 0.114 0.000 2.759 162 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 162 T C 2.349 177.106 174.700 0.096 0.000 1.042 162 T CA 0.991 63.142 62.100 0.084 0.000 1.140 162 T CB -0.107 68.805 68.868 0.074 0.000 0.864 162 T HN 0.096 nan 8.240 nan 0.000 0.455 163 I N 1.354 122.011 120.570 0.145 0.000 2.353 163 I HA -0.004 4.165 4.170 -0.002 0.000 0.248 163 I C 2.882 178.999 176.117 -0.001 0.000 1.119 163 I CA 0.753 62.110 61.300 0.095 0.000 1.417 163 I CB -1.623 36.473 38.000 0.161 0.000 1.078 163 I HN 0.164 nan 8.210 nan 0.000 0.421 164 A N 1.457 124.277 122.820 -0.000 0.000 1.940 164 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 164 A C 2.244 179.651 177.584 -0.295 0.000 1.176 164 A CA 1.960 53.823 52.037 -0.290 0.000 0.631 164 A CB -0.578 18.422 19.000 0.000 0.000 0.814 164 A HN 0.677 nan 8.150 nan 0.000 0.446 165 E N -0.867 119.259 120.200 -0.124 0.000 2.086 165 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 165 E C 1.450 177.993 176.600 -0.095 0.000 0.975 165 E CA 0.996 57.333 56.400 -0.104 0.000 0.813 165 E CB -0.165 29.497 29.700 -0.063 0.000 0.768 165 E HN 0.516 nan 8.360 nan 0.000 0.457 166 K N 0.398 120.768 120.400 -0.049 0.000 2.412 166 K HA 0.210 4.529 4.320 -0.002 0.000 0.202 166 K C 0.712 177.417 176.600 0.174 0.000 1.102 166 K CA 0.374 56.665 56.287 0.005 0.000 1.027 166 K CB 1.551 34.009 32.500 -0.069 0.000 0.931 166 K HN 0.254 nan 8.250 nan 0.000 0.557 167 G N 1.866 110.729 108.800 0.104 0.000 2.645 167 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 167 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 167 G C -0.611 174.377 174.900 0.148 0.000 1.322 167 G CA -0.498 44.692 45.100 0.150 0.000 0.898 167 G HN 0.093 nan 8.290 nan 0.000 0.573 168 F N 0.707 120.598 119.950 -0.100 0.000 2.425 168 F HA 0.553 5.081 4.527 0.001 0.000 0.331 168 F C 1.855 177.347 175.800 -0.514 0.000 1.085 168 F CA 0.260 58.079 58.000 -0.302 0.000 1.028 168 F CB 1.959 40.789 39.000 -0.282 0.000 1.177 168 F HN 0.705 nan 8.300 nan 0.000 0.487 169 S N 0.439 115.562 115.700 -0.961 0.000 2.469 169 S HA -0.002 4.467 4.470 -0.002 0.000 0.238 169 S C 0.490 174.840 174.600 -0.416 0.000 0.998 169 S CA 0.736 58.211 58.200 -1.208 0.000 0.957 169 S CB -0.302 61.995 63.200 -1.504 0.000 0.764 169 S HN 0.377 nan 8.310 nan 0.000 0.514 170 K N 1.464 121.747 120.400 -0.194 0.000 2.259 170 K HA 0.585 4.904 4.320 -0.002 0.000 0.252 170 K C -0.171 176.398 176.600 -0.052 0.000 0.936 170 K CA -0.752 55.480 56.287 -0.092 0.000 0.810 170 K CB 2.049 34.509 32.500 -0.065 0.000 1.143 170 K HN 0.470 nan 8.250 nan 0.000 0.427 171 I N -1.887 118.661 120.570 -0.037 0.000 2.910 171 I HA 0.606 4.775 4.170 -0.002 0.000 0.310 171 I C -0.547 175.544 176.117 -0.043 0.000 1.043 171 I CA -1.244 60.055 61.300 -0.002 0.000 1.053 171 I CB 1.996 40.043 38.000 0.079 0.000 1.242 171 I HN 0.036 nan 8.210 nan 0.000 0.452 172 V N 5.056 124.984 119.914 0.023 0.000 2.407 172 V HA 0.558 4.677 4.120 -0.002 0.000 0.291 172 V C -0.056 176.166 176.094 0.214 0.000 1.018 172 V CA -0.382 61.920 62.300 0.004 0.000 0.842 172 V CB 1.038 32.790 31.823 -0.119 0.000 0.996 172 V HN 0.746 nan 8.190 nan 0.000 0.426 173 I N 0.807 121.457 120.570 0.134 0.000 3.042 173 I HA 0.802 4.971 4.170 -0.002 0.000 0.310 173 I C -0.646 175.468 176.117 -0.005 0.000 1.117 173 I CA -0.924 60.378 61.300 0.003 0.000 1.003 173 I CB 2.526 40.517 38.000 -0.015 0.000 1.228 173 I HN 0.612 nan 8.210 nan 0.000 0.443 174 E N 2.416 122.449 120.200 -0.278 0.000 2.151 174 E HA 0.437 4.786 4.350 -0.002 0.000 0.275 174 E C -1.305 175.243 176.600 -0.086 0.000 0.936 174 E CA -0.442 55.881 56.400 -0.130 0.000 0.777 174 E CB 1.469 31.017 29.700 -0.254 0.000 1.108 174 E HN 0.701 nan 8.360 nan 0.000 0.401 175 E N 3.783 123.968 120.200 -0.023 0.000 2.278 175 E HA 0.207 4.556 4.350 -0.002 0.000 0.272 175 E C -1.147 175.449 176.600 -0.006 0.000 0.890 175 E CA -0.540 55.848 56.400 -0.021 0.000 0.770 175 E CB 0.752 30.444 29.700 -0.014 0.000 1.212 175 E HN 0.774 nan 8.360 nan 0.000 0.415 176 N N 2.895 121.590 118.700 -0.009 0.000 2.714 176 N HA -0.272 4.467 4.740 -0.002 0.000 0.252 176 N C 0.471 175.984 175.510 0.005 0.000 1.014 176 N CA 0.665 53.714 53.050 -0.003 0.000 0.735 176 N CB -0.820 37.666 38.487 -0.001 0.000 0.924 176 N HN 0.904 nan 8.380 nan 0.000 0.540 177 G N -0.749 108.056 108.800 0.008 0.000 2.153 177 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.252 177 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.252 177 G C -0.230 174.693 174.900 0.038 0.000 0.994 177 G CA 0.649 45.762 45.100 0.022 0.000 0.698 177 G HN 0.666 nan 8.290 nan 0.000 0.521 178 E N -0.539 119.687 120.200 0.043 0.000 2.292 178 E HA 0.522 4.871 4.350 -0.002 0.000 0.272 178 E C -0.181 176.466 176.600 0.078 0.000 0.881 178 E CA -0.874 55.554 56.400 0.046 0.000 0.754 178 E CB 2.114 31.828 29.700 0.022 0.000 1.201 178 E HN 0.104 nan 8.360 nan 0.000 0.425 179 V N 4.558 124.525 119.914 0.089 0.000 2.455 179 V HA 0.234 4.353 4.120 -0.002 0.000 0.273 179 V C -0.136 175.961 176.094 0.005 0.000 1.045 179 V CA 0.123 62.494 62.300 0.117 0.000 0.976 179 V CB 0.702 32.543 31.823 0.031 0.000 0.993 179 V HN 0.554 nan 8.190 nan 0.000 0.475 180 K N 3.908 124.303 120.400 -0.007 0.000 2.378 180 K HA 0.657 4.976 4.320 -0.002 0.000 0.252 180 K C -1.437 175.061 176.600 -0.171 0.000 0.931 180 K CA -0.821 55.416 56.287 -0.084 0.000 0.794 180 K CB 2.703 35.177 32.500 -0.042 0.000 1.181 180 K HN 0.369 nan 8.250 nan 0.000 0.425 181 V N 3.671 123.425 119.914 -0.266 0.000 2.350 181 V HA 0.319 4.438 4.120 -0.002 0.000 0.276 181 V C -0.060 175.938 176.094 -0.161 0.000 1.028 181 V CA -0.648 61.459 62.300 -0.322 0.000 0.860 181 V CB 0.985 32.475 31.823 -0.555 0.000 0.990 181 V HN 0.614 nan 8.190 nan 0.000 0.453 182 V N 1.188 121.038 119.914 -0.107 0.000 3.160 182 V HA 0.694 4.813 4.120 -0.002 0.000 0.310 182 V C -0.555 175.516 176.094 -0.039 0.000 1.181 182 V CA -1.157 61.111 62.300 -0.055 0.000 1.047 182 V CB 2.188 33.994 31.823 -0.028 0.000 1.068 182 V HN 0.588 nan 8.190 nan 0.000 0.441 183 D N 2.325 122.714 120.400 -0.018 0.000 2.423 183 D HA 0.084 4.723 4.640 -0.002 0.000 0.238 183 D C -0.038 176.273 176.300 0.019 0.000 1.142 183 D CA 0.429 54.423 54.000 -0.010 0.000 0.884 183 D CB 0.407 41.219 40.800 0.021 0.000 1.199 183 D HN 0.715 nan 8.370 nan 0.000 0.438 184 N N 2.085 120.801 118.700 0.027 0.000 2.420 184 N HA 0.053 4.792 4.740 -0.002 0.000 0.262 184 N C -1.869 173.726 175.510 0.141 0.000 1.144 184 N CA -1.584 51.521 53.050 0.091 0.000 0.952 184 N CB 1.196 39.754 38.487 0.118 0.000 1.081 184 N HN 0.005 nan 8.380 nan 0.000 0.480 185 P HA -0.051 nan 4.420 nan 0.000 0.218 185 P C 0.253 177.624 177.300 0.118 0.000 1.149 185 P CA 1.183 64.344 63.100 0.102 0.000 0.817 185 P CB 0.250 31.997 31.700 0.078 0.000 0.785 186 R N -1.779 118.801 120.500 0.133 0.000 2.823 186 R HA 0.088 4.427 4.340 -0.002 0.000 0.250 186 R C 0.192 176.597 176.300 0.175 0.000 1.332 186 R CA -0.031 56.140 56.100 0.119 0.000 1.259 186 R CB -0.275 30.084 30.300 0.097 0.000 1.225 186 R HN 0.345 nan 8.270 nan 0.000 0.545 187 W N 0.000 121.302 121.300 0.003 0.000 2.388 187 W HA 0.000 4.662 4.660 0.003 0.000 0.303 187 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 187 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535