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 3pce_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.238 121.809 120.570 0.002 0.000 2.395 2 I HA 0.313 4.482 4.170 -0.000 0.000 0.289 2 I C 0.212 176.330 176.117 0.002 0.000 1.023 2 I CA -0.087 61.214 61.300 0.002 0.000 1.350 2 I CB 0.681 38.682 38.000 0.002 0.000 1.409 2 I HN 0.279 nan 8.210 nan 0.000 0.507 3 E N 5.408 125.609 120.200 0.001 0.000 2.248 3 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 3 E C -0.758 175.843 176.600 0.001 0.000 0.877 3 E CA -0.839 55.562 56.400 0.001 0.000 0.759 3 E CB 2.896 32.597 29.700 0.001 0.000 1.182 3 E HN 0.190 nan 8.360 nan 0.000 0.418 4 L N 0.973 122.197 121.223 0.001 0.000 2.578 4 L HA 0.444 4.783 4.340 -0.000 0.000 0.259 4 L C 0.281 177.151 176.870 0.001 0.000 1.082 4 L CA -0.817 54.023 54.840 0.001 0.000 0.843 4 L CB 0.176 42.236 42.059 0.002 0.000 1.535 4 L HN 0.445 nan 8.230 nan 0.000 0.510 5 L N 2.247 123.470 121.223 0.001 0.000 2.426 5 L HA 0.223 4.562 4.340 -0.000 0.000 0.271 5 L C -1.805 175.065 176.870 0.001 0.000 1.169 5 L CA -1.615 53.225 54.840 0.000 0.000 0.836 5 L CB -0.103 41.956 42.059 -0.000 0.000 1.112 5 L HN 0.457 nan 8.230 nan 0.000 0.465 6 P HA 0.085 nan 4.420 nan 0.000 0.275 6 P C -0.557 176.744 177.300 0.002 0.000 1.227 6 P CA -0.418 62.682 63.100 0.001 0.000 0.781 6 P CB 0.725 32.425 31.700 0.000 0.000 0.906 7 E N 1.313 121.515 120.200 0.004 0.000 2.398 7 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 7 E C -0.451 176.154 176.600 0.007 0.000 1.046 7 E CA -0.269 56.135 56.400 0.007 0.000 0.908 7 E CB 0.416 30.122 29.700 0.011 0.000 0.963 7 E HN 0.344 nan 8.360 nan 0.000 0.431 8 T N 6.098 120.658 114.554 0.009 0.000 2.867 8 T HA 0.107 4.457 4.350 -0.000 0.000 0.297 8 T C -2.189 172.520 174.700 0.014 0.000 0.989 8 T CA -0.943 61.162 62.100 0.009 0.000 1.159 8 T CB 0.370 69.242 68.868 0.007 0.000 0.928 8 T HN 0.393 nan 8.240 nan 0.000 0.538 9 P HA 0.187 nan 4.420 nan 0.000 0.271 9 P C -0.036 177.277 177.300 0.022 0.000 1.216 9 P CA -0.322 62.786 63.100 0.012 0.000 0.771 9 P CB 0.530 32.233 31.700 0.006 0.000 0.864 10 S N 2.545 118.264 115.700 0.032 0.000 2.593 10 S HA 0.199 4.668 4.470 -0.000 0.000 0.269 10 S C -0.376 174.245 174.600 0.035 0.000 1.334 10 S CA -0.229 58.003 58.200 0.053 0.000 1.015 10 S CB -0.023 63.223 63.200 0.076 0.000 0.912 10 S HN 0.346 nan 8.310 nan 0.000 0.541 11 Q N 1.006 120.833 119.800 0.045 0.000 2.418 11 Q HA 0.255 4.595 4.340 -0.000 0.000 0.282 11 Q C -0.572 175.457 176.000 0.047 0.000 1.044 11 Q CA -0.628 55.193 55.803 0.030 0.000 0.813 11 Q CB 1.565 30.312 28.738 0.015 0.000 1.428 11 Q HN 0.801 nan 8.270 nan 0.000 0.402 12 T N 0.040 114.612 114.554 0.031 0.000 2.937 12 T HA 0.148 4.498 4.350 -0.000 0.000 0.316 12 T C 1.195 175.915 174.700 0.032 0.000 1.079 12 T CA 0.826 62.949 62.100 0.038 0.000 1.131 12 T CB 0.496 69.369 68.868 0.008 0.000 1.000 12 T HN 0.631 nan 8.240 nan 0.000 0.549 13 A N 3.668 126.521 122.820 0.055 0.000 2.015 13 A HA 0.455 4.775 4.320 -0.000 0.000 0.219 13 A C 1.483 179.032 177.584 -0.058 0.000 1.163 13 A CA 1.085 53.117 52.037 -0.010 0.000 0.646 13 A CB -1.401 17.600 19.000 0.001 0.000 0.806 13 A HN 2.016 nan 8.150 nan 0.000 0.448 14 G N -1.470 107.300 108.800 -0.050 0.000 2.829 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.628 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.628 14 G C -1.259 173.531 174.900 -0.183 0.000 1.412 14 G CA -0.175 44.861 45.100 -0.106 0.000 0.864 14 G HN 0.214 nan 8.290 nan 0.000 0.544 15 P HA -0.023 nan 4.420 nan 0.000 0.223 15 P C 0.628 177.620 177.300 -0.513 0.000 1.151 15 P CA 1.489 64.293 63.100 -0.494 0.000 0.787 15 P CB -0.009 31.262 31.700 -0.715 0.000 0.788 16 Y N -1.286 119.009 120.300 -0.008 0.000 2.625 16 Y HA 0.168 4.718 4.550 -0.001 0.000 0.285 16 Y C 2.206 178.075 175.900 -0.051 0.000 1.168 16 Y CA -0.885 57.223 58.100 0.013 0.000 1.250 16 Y CB -1.038 37.420 38.460 -0.004 0.000 1.130 16 Y HN -0.239 nan 8.280 nan 0.000 0.526 17 V N 0.336 120.186 119.914 -0.106 0.000 2.370 17 V HA -0.390 3.729 4.120 -0.000 0.000 0.252 17 V C 1.863 177.790 176.094 -0.278 0.000 1.068 17 V CA 2.492 64.629 62.300 -0.271 0.000 1.061 17 V CB -0.235 31.341 31.823 -0.412 0.000 0.656 17 V HN 0.573 nan 8.190 nan 0.000 0.455 18 H N 0.497 119.580 119.070 0.021 0.000 2.390 18 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 18 H C 2.257 177.579 175.328 -0.010 0.000 1.106 18 H CA 2.317 58.389 56.048 0.041 0.000 1.297 18 H CB -0.531 29.353 29.762 0.204 0.000 1.375 18 H HN 0.661 nan 8.280 nan 0.000 0.509 19 I N -1.033 119.614 120.570 0.128 0.000 2.335 19 I HA -0.115 4.054 4.170 -0.000 0.000 0.251 19 I C 2.262 178.366 176.117 -0.022 0.000 1.129 19 I CA 2.025 63.354 61.300 0.048 0.000 1.402 19 I CB -0.447 37.578 38.000 0.041 0.000 1.069 19 I HN 0.254 nan 8.210 nan 0.000 0.424 20 G N 1.349 110.106 108.800 -0.071 0.000 2.510 20 G HA2 0.177 4.137 3.960 -0.000 0.000 0.212 20 G HA3 0.177 4.137 3.960 -0.000 0.000 0.212 20 G C 1.468 176.278 174.900 -0.150 0.000 1.151 20 G CA 0.211 45.243 45.100 -0.113 0.000 0.817 20 G HN 0.432 nan 8.290 nan 0.000 0.534 21 L N -0.286 120.797 121.223 -0.234 0.000 2.966 21 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 21 L C 0.875 177.715 176.870 -0.050 0.000 1.165 21 L CA 0.142 54.833 54.840 -0.249 0.000 0.978 21 L CB 1.047 42.663 42.059 -0.738 0.000 1.337 21 L HN 0.185 nan 8.230 nan 0.000 0.563 22 A N -0.409 122.391 122.820 -0.033 0.000 3.448 22 A HA 0.372 4.692 4.320 -0.000 0.000 0.232 22 A C 0.638 178.139 177.584 -0.139 0.000 1.018 22 A CA -0.323 51.684 52.037 -0.051 0.000 0.996 22 A CB -0.007 19.164 19.000 0.286 0.000 1.283 22 A HN 0.064 nan 8.150 nan 0.000 0.586 23 L N 0.352 121.482 121.223 -0.154 0.000 2.011 23 L HA -0.291 4.049 4.340 -0.000 0.000 0.225 23 L C 2.370 179.153 176.870 -0.145 0.000 1.084 23 L CA 2.707 57.475 54.840 -0.119 0.000 0.791 23 L CB -0.799 41.199 42.059 -0.101 0.000 0.898 23 L HN 0.748 nan 8.230 nan 0.000 0.440 24 E N -1.142 118.896 120.200 -0.269 0.000 2.070 24 E HA -0.285 4.064 4.350 -0.000 0.000 0.197 24 E C 2.215 178.701 176.600 -0.189 0.000 1.004 24 E CA 1.354 57.603 56.400 -0.252 0.000 0.805 24 E CB -0.204 29.257 29.700 -0.399 0.000 0.744 24 E HN 0.533 nan 8.360 nan 0.000 0.451 25 A N 0.751 123.429 122.820 -0.236 0.000 1.969 25 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 25 A C 2.260 179.789 177.584 -0.092 0.000 1.169 25 A CA 1.495 53.383 52.037 -0.247 0.000 0.635 25 A CB -0.460 18.343 19.000 -0.329 0.000 0.810 25 A HN 0.333 nan 8.150 nan 0.000 0.445 26 A N -1.369 121.485 122.820 0.057 0.000 2.172 26 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 26 A C 1.808 179.459 177.584 0.111 0.000 1.154 26 A CA 1.322 53.468 52.037 0.182 0.000 0.701 26 A CB -1.103 17.984 19.000 0.144 0.000 0.789 26 A HN 1.965 nan 8.150 nan 0.000 0.465 27 G N -0.585 108.237 108.800 0.037 0.000 2.256 27 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.272 27 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.272 27 G C -0.426 174.474 174.900 0.001 0.000 1.076 27 G CA 0.219 45.329 45.100 0.017 0.000 0.882 27 G HN 0.513 nan 8.290 nan 0.000 0.497 28 N N 0.318 119.008 118.700 -0.017 0.000 2.362 28 N HA 0.659 5.398 4.740 -0.000 0.000 0.299 28 N C -2.300 173.187 175.510 -0.038 0.000 1.170 28 N CA -1.645 51.392 53.050 -0.022 0.000 0.825 28 N CB 1.821 40.296 38.487 -0.019 0.000 1.299 28 N HN 0.099 nan 8.380 nan 0.000 0.502 29 P HA 0.039 nan 4.420 nan 0.000 0.267 29 P C -0.122 177.153 177.300 -0.042 0.000 1.200 29 P CA 0.015 63.095 63.100 -0.033 0.000 0.772 29 P CB 0.179 31.865 31.700 -0.023 0.000 0.855 30 T N 0.329 114.855 114.554 -0.046 0.000 2.912 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 30 T C 0.473 175.157 174.700 -0.027 0.000 0.989 30 T CA -0.865 61.204 62.100 -0.050 0.000 0.995 30 T CB 1.233 70.059 68.868 -0.070 0.000 1.077 30 T HN 0.282 nan 8.240 nan 0.000 0.531 31 R N 0.103 120.592 120.500 -0.019 0.000 2.541 31 R HA 0.356 4.696 4.340 -0.000 0.000 0.254 31 R C 1.039 177.344 176.300 0.009 0.000 1.130 31 R CA -0.851 55.247 56.100 -0.003 0.000 1.152 31 R CB 0.274 30.575 30.300 0.001 0.000 1.222 31 R HN 0.639 nan 8.270 nan 0.000 0.579 32 D N 0.966 121.376 120.400 0.017 0.000 2.106 32 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 32 D C -0.038 176.288 176.300 0.043 0.000 0.997 32 D CA 1.762 55.778 54.000 0.026 0.000 0.834 32 D CB 0.249 41.065 40.800 0.027 0.000 0.956 32 D HN 0.371 nan 8.370 nan 0.000 0.448 33 Q N 0.470 120.304 119.800 0.055 0.000 2.330 33 Q HA 0.328 4.668 4.340 -0.000 0.000 0.269 33 Q C -0.704 175.355 176.000 0.099 0.000 1.022 33 Q CA -0.529 55.328 55.803 0.090 0.000 0.796 33 Q CB 2.356 31.158 28.738 0.107 0.000 1.271 33 Q HN -0.027 nan 8.270 nan 0.000 0.450 34 E N 2.239 122.516 120.200 0.128 0.000 2.288 34 E HA 0.447 4.796 4.350 -0.000 0.000 0.268 34 E C -0.709 176.042 176.600 0.251 0.000 0.885 34 E CA -0.784 55.699 56.400 0.138 0.000 0.767 34 E CB 2.267 32.010 29.700 0.071 0.000 1.220 34 E HN 0.539 nan 8.360 nan 0.000 0.427 35 I N 2.255 122.978 120.570 0.254 0.000 2.291 35 I HA 0.262 4.431 4.170 -0.000 0.000 0.292 35 I C 0.251 176.651 176.117 0.471 0.000 1.064 35 I CA -0.280 61.205 61.300 0.309 0.000 1.269 35 I CB 0.657 38.749 38.000 0.153 0.000 1.418 35 I HN 0.247 nan 8.210 nan 0.000 0.485 36 W N 5.907 127.288 121.300 0.135 0.000 3.810 36 W HA 0.194 4.854 4.660 -0.001 0.000 0.395 36 W C 0.554 177.112 176.519 0.065 0.000 1.216 36 W CA -0.598 56.804 57.345 0.096 0.000 0.895 36 W CB 1.247 30.770 29.460 0.105 0.000 2.031 36 W HN 0.512 nan 8.180 nan 0.000 0.639 37 N N 1.855 120.132 118.700 -0.705 0.000 2.362 37 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 37 N C -0.487 174.958 175.510 -0.108 0.000 1.166 37 N CA 0.196 52.911 53.050 -0.557 0.000 0.831 37 N CB -0.117 37.823 38.487 -0.911 0.000 1.008 37 N HN 0.160 nan 8.380 nan 0.000 0.472 38 R N 0.228 120.741 120.500 0.021 0.000 2.363 38 R HA 0.345 4.685 4.340 -0.000 0.000 0.297 38 R C 0.234 176.563 176.300 0.048 0.000 1.208 38 R CA -0.417 55.747 56.100 0.107 0.000 1.121 38 R CB 0.345 30.713 30.300 0.114 0.000 1.124 38 R HN 0.007 nan 8.270 nan 0.000 0.561 39 L N 1.295 122.521 121.223 0.005 0.000 2.240 39 L HA 0.327 4.666 4.340 -0.000 0.000 0.211 39 L C 0.671 177.480 176.870 -0.101 0.000 1.106 39 L CA 1.022 55.772 54.840 -0.150 0.000 0.793 39 L CB 0.004 41.923 42.059 -0.233 0.000 0.927 39 L HN 0.520 nan 8.230 nan 0.000 0.446 40 A N -0.802 122.093 122.820 0.125 0.000 2.355 40 A HA 0.586 4.906 4.320 -0.000 0.000 0.317 40 A C -0.261 177.432 177.584 0.182 0.000 1.094 40 A CA -0.647 51.528 52.037 0.229 0.000 0.764 40 A CB 0.848 19.962 19.000 0.190 0.000 1.230 40 A HN 0.012 nan 8.150 nan 0.000 0.448 41 K N 2.152 122.658 120.400 0.178 0.000 2.098 41 K HA 0.348 4.668 4.320 -0.000 0.000 0.257 41 K C -1.793 174.946 176.600 0.231 0.000 0.999 41 K CA -1.823 54.554 56.287 0.150 0.000 0.924 41 K CB 0.860 33.417 32.500 0.095 0.000 1.028 41 K HN 0.309 nan 8.250 nan 0.000 0.466 42 P HA -0.222 nan 4.420 nan 0.000 0.217 42 P C -0.174 177.122 177.300 -0.006 0.000 1.148 42 P CA 1.520 64.635 63.100 0.026 0.000 0.834 42 P CB 0.039 31.728 31.700 -0.019 0.000 0.783 43 D N -2.012 118.423 120.400 0.059 0.000 2.370 43 D HA 0.240 4.880 4.640 -0.000 0.000 0.230 43 D C 0.159 176.519 176.300 0.101 0.000 1.143 43 D CA -0.411 53.617 54.000 0.048 0.000 0.834 43 D CB -0.342 40.473 40.800 0.025 0.000 0.944 43 D HN 0.027 nan 8.370 nan 0.000 0.504 44 A N 1.259 124.205 122.820 0.210 0.000 2.331 44 A HA 0.516 4.835 4.320 -0.000 0.000 0.283 44 A C -2.253 175.439 177.584 0.179 0.000 1.142 44 A CA -1.449 50.685 52.037 0.161 0.000 0.812 44 A CB 0.401 19.488 19.000 0.146 0.000 1.074 44 A HN 0.126 nan 8.150 nan 0.000 0.497 45 P HA 0.477 nan 4.420 nan 0.000 0.272 45 P C 0.561 177.811 177.300 -0.083 0.000 1.223 45 P CA 1.189 64.281 63.100 -0.013 0.000 0.784 45 P CB 0.723 32.384 31.700 -0.066 0.000 0.923 46 G N 0.453 109.221 108.800 -0.053 0.000 2.566 46 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.599 46 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.599 46 G C -1.180 173.719 174.900 -0.001 0.000 1.292 46 G CA -0.751 44.285 45.100 -0.106 0.000 0.922 46 G HN 0.680 nan 8.290 nan 0.000 0.514 47 E N 0.423 120.592 120.200 -0.053 0.000 2.105 47 E HA 0.289 4.639 4.350 -0.000 0.000 0.285 47 E C 0.140 176.748 176.600 0.012 0.000 1.055 47 E CA -0.539 55.872 56.400 0.018 0.000 0.843 47 E CB 0.024 29.700 29.700 -0.039 0.000 1.067 47 E HN 0.491 nan 8.360 nan 0.000 0.398 48 H N 5.719 124.777 119.070 -0.021 0.000 2.899 48 H HA 0.167 4.723 4.556 -0.000 0.000 0.303 48 H C 0.391 175.745 175.328 0.044 0.000 1.042 48 H CA 0.185 56.245 56.048 0.021 0.000 1.479 48 H CB 0.363 30.145 29.762 0.034 0.000 1.493 48 H HN 0.485 nan 8.280 nan 0.000 0.534 49 I N 0.860 121.504 120.570 0.123 0.000 2.934 49 I HA 0.416 4.586 4.170 -0.000 0.000 0.306 49 I C -1.462 174.743 176.117 0.147 0.000 1.110 49 I CA -1.406 59.982 61.300 0.147 0.000 1.019 49 I CB 2.437 40.565 38.000 0.214 0.000 1.227 49 I HN 0.243 nan 8.210 nan 0.000 0.434 50 L N 4.689 125.991 121.223 0.130 0.000 2.313 50 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 50 L C -1.474 175.454 176.870 0.097 0.000 1.013 50 L CA -0.335 54.538 54.840 0.055 0.000 0.816 50 L CB 1.501 43.578 42.059 0.031 0.000 1.236 50 L HN 0.624 nan 8.230 nan 0.000 0.419 51 L N 6.658 127.915 121.223 0.056 0.000 2.322 51 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 51 L C -0.844 175.928 176.870 -0.163 0.000 1.014 51 L CA -0.787 54.115 54.840 0.104 0.000 0.815 51 L CB 1.744 43.979 42.059 0.293 0.000 1.247 51 L HN 0.574 nan 8.230 nan 0.000 0.421 52 L N 0.730 121.699 121.223 -0.424 0.000 2.518 52 L HA 1.050 5.390 4.340 -0.000 0.000 0.257 52 L C -0.792 175.434 176.870 -1.075 0.000 0.980 52 L CA -0.271 54.047 54.840 -0.870 0.000 0.837 52 L CB 1.514 43.316 42.059 -0.428 0.000 1.410 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 G N 0.953 108.860 108.800 -1.487 0.000 2.506 53 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 53 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 53 G C -2.093 172.448 174.900 -0.598 0.000 1.425 53 G CA -0.551 44.048 45.100 -0.835 0.000 0.788 53 G HN 0.757 nan 8.290 nan 0.000 0.490 54 Q N -1.202 118.494 119.800 -0.173 0.000 2.399 54 Q HA 0.714 5.054 4.340 -0.000 0.000 0.276 54 Q C -1.114 174.866 176.000 -0.033 0.000 1.098 54 Q CA -1.031 54.700 55.803 -0.120 0.000 0.827 54 Q CB 3.257 31.862 28.738 -0.222 0.000 1.386 54 Q HN 0.387 nan 8.270 nan 0.000 0.443 55 V N 1.577 121.410 119.914 -0.135 0.000 2.540 55 V HA 0.463 4.582 4.120 -0.000 0.000 0.302 55 V C -1.415 174.536 176.094 -0.238 0.000 1.035 55 V CA -0.770 61.510 62.300 -0.033 0.000 0.873 55 V CB 0.920 32.805 31.823 0.103 0.000 0.992 55 V HN 0.619 nan 8.190 nan 0.000 0.428 56 Y N 2.095 122.437 120.300 0.070 0.000 2.446 56 Y HA 0.561 5.111 4.550 -0.001 0.000 0.345 56 Y C 0.299 176.230 175.900 0.050 0.000 0.984 56 Y CA -1.089 57.043 58.100 0.052 0.000 1.058 56 Y CB 1.614 40.082 38.460 0.014 0.000 1.220 56 Y HN 0.844 nan 8.280 nan 0.000 0.455 57 D N -0.027 120.498 120.400 0.209 0.000 2.478 57 D HA 0.215 4.855 4.640 -0.000 0.000 0.269 57 D C 1.386 177.740 176.300 0.091 0.000 1.232 57 D CA -0.449 53.629 54.000 0.130 0.000 1.059 57 D CB 0.511 41.384 40.800 0.122 0.000 1.104 57 D HN 0.652 nan 8.370 nan 0.000 0.566 58 G N -1.106 107.727 108.800 0.054 0.000 2.559 58 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 58 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 58 G C 0.909 175.793 174.900 -0.026 0.000 1.126 58 G CA 0.101 45.213 45.100 0.019 0.000 0.778 58 G HN 0.451 nan 8.290 nan 0.000 0.543 59 N N 0.201 118.865 118.700 -0.059 0.000 2.236 59 N HA 0.111 4.850 4.740 -0.000 0.000 0.196 59 N C 1.587 176.837 175.510 -0.432 0.000 1.114 59 N CA 0.758 53.683 53.050 -0.209 0.000 0.859 59 N CB 0.576 38.975 38.487 -0.146 0.000 0.982 59 N HN 0.328 nan 8.380 nan 0.000 0.493 60 G N 0.841 109.518 108.800 -0.206 0.000 2.147 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 60 G C -0.459 174.463 174.900 0.037 0.000 1.005 60 G CA 0.047 45.075 45.100 -0.121 0.000 0.713 60 G HN 0.539 nan 8.290 nan 0.000 0.515 61 H N -0.958 118.253 119.070 0.235 0.000 2.463 61 H HA 0.591 5.147 4.556 -0.001 0.000 0.332 61 H C 0.900 176.310 175.328 0.138 0.000 1.127 61 H CA -1.066 55.090 56.048 0.181 0.000 1.238 61 H CB 1.255 31.076 29.762 0.097 0.000 1.478 61 H HN 0.173 nan 8.280 nan 0.000 0.499 62 L N 2.833 124.146 121.223 0.151 0.000 2.490 62 L HA 0.031 4.371 4.340 -0.000 0.000 0.274 62 L C -0.310 176.567 176.870 0.012 0.000 1.201 62 L CA -0.271 54.509 54.840 -0.099 0.000 0.869 62 L CB 0.500 42.497 42.059 -0.104 0.000 1.123 62 L HN 0.399 nan 8.230 nan 0.000 0.484 63 V N 5.475 125.379 119.914 -0.016 0.000 2.304 63 V HA 0.203 4.323 4.120 -0.000 0.000 0.269 63 V C 0.991 177.143 176.094 0.096 0.000 1.036 63 V CA -0.288 62.049 62.300 0.061 0.000 0.840 63 V CB 0.811 32.676 31.823 0.070 0.000 1.036 63 V HN 0.712 nan 8.190 nan 0.000 0.466 64 R N 2.105 122.686 120.500 0.134 0.000 2.310 64 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 64 R C 0.235 176.754 176.300 0.365 0.000 0.933 64 R CA 0.423 56.651 56.100 0.214 0.000 1.054 64 R CB 0.184 30.608 30.300 0.206 0.000 0.985 64 R HN 0.847 nan 8.270 nan 0.000 0.489 65 D N -0.925 119.677 120.400 0.335 0.000 2.563 65 D HA -0.025 4.614 4.640 -0.000 0.000 0.237 65 D C 0.141 176.652 176.300 0.353 0.000 1.282 65 D CA -0.379 53.905 54.000 0.474 0.000 0.816 65 D CB 0.080 41.053 40.800 0.289 0.000 1.066 65 D HN -0.054 nan 8.370 nan 0.000 0.501 66 S N -0.049 115.831 115.700 0.299 0.000 2.585 66 S HA 0.484 4.953 4.470 -0.000 0.000 0.273 66 S C -0.363 174.430 174.600 0.321 0.000 1.339 66 S CA -0.739 57.609 58.200 0.246 0.000 1.028 66 S CB 0.702 64.009 63.200 0.179 0.000 0.906 66 S HN 0.227 nan 8.310 nan 0.000 0.528 67 F N 2.123 122.143 119.950 0.117 0.000 2.539 67 F HA 0.704 5.231 4.527 -0.001 0.000 0.318 67 F C -1.869 174.016 175.800 0.142 0.000 1.135 67 F CA -1.162 56.898 58.000 0.099 0.000 0.915 67 F CB 1.108 40.107 39.000 -0.002 0.000 1.176 67 F HN 0.563 nan 8.300 nan 0.000 0.440 68 L N 5.047 125.830 121.223 -0.734 0.000 2.354 68 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 68 L C -0.913 175.464 176.870 -0.821 0.000 1.005 68 L CA -0.524 53.937 54.840 -0.633 0.000 0.819 68 L CB 2.250 43.932 42.059 -0.628 0.000 1.311 68 L HN 0.542 nan 8.230 nan 0.000 0.423 69 E N 1.543 121.496 120.200 -0.412 0.000 2.210 69 E HA 0.668 5.018 4.350 -0.000 0.000 0.266 69 E C -1.312 175.206 176.600 -0.137 0.000 0.883 69 E CA -0.844 55.390 56.400 -0.277 0.000 0.761 69 E CB 2.934 32.668 29.700 0.057 0.000 1.156 69 E HN 0.402 nan 8.360 nan 0.000 0.412 70 V N -0.095 119.681 119.914 -0.229 0.000 2.680 70 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 70 V C -0.996 175.225 176.094 0.212 0.000 1.052 70 V CA -0.851 61.423 62.300 -0.043 0.000 0.908 70 V CB 1.944 33.677 31.823 -0.150 0.000 1.001 70 V HN 0.804 nan 8.190 nan 0.000 0.431 71 W N 6.008 127.370 121.300 0.103 0.000 2.830 71 W HA 0.699 5.359 4.660 0.000 0.000 0.335 71 W C -1.368 175.303 176.519 0.253 0.000 1.043 71 W CA -0.465 57.025 57.345 0.241 0.000 1.239 71 W CB 2.154 31.781 29.460 0.278 0.000 1.378 71 W HN 1.018 nan 8.180 nan 0.000 0.456 72 Q N 3.797 123.473 119.800 -0.206 0.000 2.482 72 Q HA 0.751 5.091 4.340 -0.000 0.000 0.286 72 Q C -1.474 174.145 176.000 -0.635 0.000 1.007 72 Q CA -0.980 54.648 55.803 -0.291 0.000 0.801 72 Q CB 1.912 30.561 28.738 -0.149 0.000 1.455 72 Q HN 0.384 nan 8.270 nan 0.000 0.398 73 A N 1.261 123.482 122.820 -0.998 0.000 2.304 73 A HA 0.464 4.784 4.320 -0.000 0.000 0.271 73 A C -0.304 176.981 177.584 -0.499 0.000 1.091 73 A CA 0.036 51.445 52.037 -1.048 0.000 0.812 73 A CB 0.071 18.460 19.000 -1.019 0.000 1.056 73 A HN 0.869 nan 8.150 nan 0.000 0.489 74 D N 0.160 120.291 120.400 -0.449 0.000 2.414 74 D HA 0.358 4.998 4.640 -0.000 0.000 0.259 74 D C 1.118 177.071 176.300 -0.577 0.000 1.269 74 D CA 0.203 53.750 54.000 -0.755 0.000 1.028 74 D CB 0.235 40.674 40.800 -0.603 0.000 1.093 74 D HN 0.461 nan 8.370 nan 0.000 0.545 75 A N -0.300 122.176 122.820 -0.573 0.000 2.070 75 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 75 A C 1.493 178.912 177.584 -0.276 0.000 1.159 75 A CA 1.052 52.861 52.037 -0.381 0.000 0.656 75 A CB -0.725 18.078 19.000 -0.328 0.000 0.800 75 A HN 0.535 nan 8.150 nan 0.000 0.453 76 N N -0.526 118.022 118.700 -0.255 0.000 2.383 76 N HA 0.155 4.895 4.740 -0.000 0.000 0.192 76 N C 1.031 176.432 175.510 -0.182 0.000 1.141 76 N CA 0.911 53.852 53.050 -0.181 0.000 0.851 76 N CB 0.198 38.602 38.487 -0.139 0.000 0.976 76 N HN 0.606 nan 8.380 nan 0.000 0.465 77 G N 0.917 109.567 108.800 -0.250 0.000 2.176 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 77 G C -0.234 174.504 174.900 -0.270 0.000 1.024 77 G CA -0.010 44.929 45.100 -0.269 0.000 0.755 77 G HN 0.405 nan 8.290 nan 0.000 0.507 78 E N -0.905 119.132 120.200 -0.272 0.000 2.179 78 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 78 E C -0.669 175.781 176.600 -0.250 0.000 0.945 78 E CA -0.965 55.327 56.400 -0.180 0.000 0.792 78 E CB 0.911 30.562 29.700 -0.081 0.000 1.125 78 E HN 0.244 nan 8.360 nan 0.000 0.397 79 Y N 2.172 122.430 120.300 -0.070 0.000 2.383 79 Y HA 0.108 4.658 4.550 -0.000 0.000 0.344 79 Y C 0.077 175.979 175.900 0.005 0.000 0.986 79 Y CA -0.453 57.574 58.100 -0.122 0.000 1.175 79 Y CB 0.929 39.343 38.460 -0.076 0.000 1.152 79 Y HN 0.224 nan 8.280 nan 0.000 0.511 80 Q N 4.085 123.963 119.800 0.131 0.000 2.456 80 Q HA 0.074 4.414 4.340 -0.000 0.000 0.234 80 Q C 0.387 176.567 176.000 0.300 0.000 1.061 80 Q CA -0.223 55.690 55.803 0.183 0.000 0.896 80 Q CB 0.762 29.601 28.738 0.169 0.000 1.233 80 Q HN 0.810 nan 8.270 nan 0.000 0.506 81 D N 0.477 121.087 120.400 0.351 0.000 2.249 81 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 81 D C 0.248 176.716 176.300 0.280 0.000 0.962 81 D CA 0.113 54.365 54.000 0.420 0.000 0.860 81 D CB 0.187 41.195 40.800 0.347 0.000 0.955 81 D HN 0.282 nan 8.370 nan 0.000 0.505 82 A N 0.798 123.737 122.820 0.198 0.000 2.655 82 A HA 0.146 4.465 4.320 -0.000 0.000 0.297 82 A C -0.671 177.012 177.584 0.165 0.000 1.461 82 A CA -0.459 51.670 52.037 0.153 0.000 1.146 82 A CB -1.374 17.687 19.000 0.102 0.000 1.108 82 A HN 0.296 nan 8.150 nan 0.000 0.550 83 Y N 3.406 123.765 120.300 0.099 0.000 2.544 83 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 83 Y C 0.297 176.244 175.900 0.079 0.000 1.136 83 Y CA 1.024 59.186 58.100 0.104 0.000 1.417 83 Y CB 0.301 38.831 38.460 0.118 0.000 1.229 83 Y HN 0.728 nan 8.280 nan 0.000 0.532 84 N N 5.340 123.800 118.700 -0.399 0.000 2.521 84 N HA 0.105 4.845 4.740 -0.000 0.000 0.269 84 N C -0.382 174.952 175.510 -0.293 0.000 1.079 84 N CA -0.533 52.402 53.050 -0.193 0.000 0.980 84 N CB 1.059 39.512 38.487 -0.056 0.000 1.667 84 N HN 0.787 nan 8.380 nan 0.000 0.498 85 L N 1.881 123.022 121.223 -0.138 0.000 2.275 85 L HA -0.015 4.324 4.340 -0.000 0.000 0.215 85 L C 1.638 178.477 176.870 -0.052 0.000 1.119 85 L CA 1.059 55.853 54.840 -0.078 0.000 0.790 85 L CB 0.005 42.084 42.059 0.033 0.000 0.919 85 L HN 0.630 nan 8.230 nan 0.000 0.443 86 E N -0.263 119.914 120.200 -0.039 0.000 2.208 86 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 86 E C 0.419 177.005 176.600 -0.023 0.000 0.988 86 E CA 0.008 56.398 56.400 -0.016 0.000 0.828 86 E CB 0.116 29.814 29.700 -0.003 0.000 0.763 86 E HN 0.424 nan 8.360 nan 0.000 0.478 87 N N 0.113 118.780 118.700 -0.054 0.000 2.374 87 N HA -0.053 4.686 4.740 -0.000 0.000 0.241 87 N C 0.443 175.950 175.510 -0.005 0.000 1.262 87 N CA 0.446 53.474 53.050 -0.036 0.000 0.880 87 N CB 0.778 39.218 38.487 -0.078 0.000 1.105 87 N HN 0.065 nan 8.380 nan 0.000 0.438 88 A N 1.056 123.903 122.820 0.044 0.000 1.970 88 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 88 A C 0.321 178.002 177.584 0.162 0.000 1.170 88 A CA 0.917 53.006 52.037 0.087 0.000 0.645 88 A CB -0.125 18.927 19.000 0.088 0.000 0.816 88 A HN 0.579 nan 8.150 nan 0.000 0.447 89 F N 0.006 119.931 119.950 -0.041 0.000 2.574 89 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 89 F C -1.562 174.201 175.800 -0.061 0.000 1.130 89 F CA -1.242 56.724 58.000 -0.056 0.000 0.936 89 F CB 1.425 40.379 39.000 -0.077 0.000 1.219 89 F HN -0.040 nan 8.300 nan 0.000 0.445 90 N N 3.504 121.694 118.700 -0.851 0.000 2.321 90 N HA 0.207 4.946 4.740 -0.000 0.000 0.299 90 N C -0.116 174.719 175.510 -1.124 0.000 1.048 90 N CA -0.394 52.262 53.050 -0.657 0.000 0.836 90 N CB 2.165 40.403 38.487 -0.414 0.000 1.269 90 N HN 0.596 nan 8.380 nan 0.000 0.486 91 S N 0.719 116.127 115.700 -0.488 0.000 2.461 91 S HA 0.060 4.529 4.470 -0.000 0.000 0.228 91 S C 0.187 174.821 174.600 0.055 0.000 1.005 91 S CA 0.498 58.497 58.200 -0.336 0.000 0.942 91 S CB -0.056 62.889 63.200 -0.426 0.000 0.776 91 S HN 0.524 nan 8.310 nan 0.000 0.514 92 F N 0.941 121.042 119.950 0.251 0.000 2.469 92 F HA 0.675 5.202 4.527 -0.000 0.000 0.332 92 F C 0.214 176.161 175.800 0.246 0.000 1.103 92 F CA -0.458 57.796 58.000 0.424 0.000 0.979 92 F CB 1.248 40.555 39.000 0.512 0.000 1.137 92 F HN -0.002 nan 8.300 nan 0.000 0.463 93 G N 5.029 113.377 108.800 -0.753 0.000 2.708 93 G HA2 0.662 4.622 3.960 -0.000 0.000 0.289 93 G HA3 0.662 4.622 3.960 -0.000 0.000 0.289 93 G C -1.867 172.530 174.900 -0.839 0.000 1.416 93 G CA -1.126 43.604 45.100 -0.617 0.000 0.829 93 G HN 0.671 nan 8.290 nan 0.000 0.480 94 R N -0.702 119.503 120.500 -0.492 0.000 2.795 94 R HA 0.820 5.160 4.340 -0.000 0.000 0.275 94 R C -1.238 174.649 176.300 -0.688 0.000 0.981 94 R CA -0.736 55.104 56.100 -0.433 0.000 0.917 94 R CB 2.496 32.825 30.300 0.048 0.000 1.202 94 R HN 0.593 nan 8.270 nan 0.000 0.469 95 T N -0.289 113.876 114.554 -0.649 0.000 2.769 95 T HA 0.766 5.116 4.350 -0.000 0.000 0.306 95 T C -1.882 172.711 174.700 -0.178 0.000 1.400 95 T CA -0.363 61.336 62.100 -0.670 0.000 1.007 95 T CB 1.897 70.475 68.868 -0.483 0.000 1.392 95 T HN 0.747 nan 8.240 nan 0.000 0.500 96 A N 1.098 123.993 122.820 0.126 0.000 2.609 96 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 96 A C -0.276 177.490 177.584 0.304 0.000 1.096 96 A CA -0.453 51.780 52.037 0.326 0.000 0.684 96 A CB 1.198 20.574 19.000 0.626 0.000 1.282 96 A HN 1.121 nan 8.150 nan 0.000 0.412 97 T N -0.132 114.597 114.554 0.292 0.000 2.806 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 97 T C 0.518 175.253 174.700 0.058 0.000 0.966 97 T CA 0.307 62.540 62.100 0.222 0.000 1.060 97 T CB 0.466 69.475 68.868 0.236 0.000 0.927 97 T HN 1.596 nan 8.240 nan 0.000 0.485 98 T N 1.577 116.140 114.554 0.015 0.000 2.934 98 T HA 0.072 4.422 4.350 -0.000 0.000 0.306 98 T C 0.747 175.447 174.700 0.000 0.000 1.042 98 T CA -0.521 61.525 62.100 -0.090 0.000 1.145 98 T CB -0.145 68.713 68.868 -0.016 0.000 0.982 98 T HN 0.428 nan 8.240 nan 0.000 0.544 99 F N 1.620 121.587 119.950 0.029 0.000 2.269 99 F HA 0.001 4.528 4.527 -0.000 0.000 0.301 99 F C 2.082 177.899 175.800 0.028 0.000 1.082 99 F CA 0.753 58.767 58.000 0.025 0.000 1.360 99 F CB -0.688 38.314 39.000 0.004 0.000 1.041 99 F HN 0.749 nan 8.300 nan 0.000 0.512 100 D N 0.087 120.588 120.400 0.168 0.000 2.435 100 D HA 0.051 4.691 4.640 -0.000 0.000 0.257 100 D C 2.242 178.584 176.300 0.070 0.000 1.290 100 D CA 0.775 54.836 54.000 0.103 0.000 0.994 100 D CB -1.002 39.844 40.800 0.076 0.000 1.014 100 D HN 0.093 nan 8.370 nan 0.000 0.378 101 A N 0.405 123.253 122.820 0.046 0.000 1.908 101 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 101 A C 2.053 179.647 177.584 0.017 0.000 1.181 101 A CA 3.065 55.117 52.037 0.025 0.000 0.627 101 A CB -1.387 17.621 19.000 0.013 0.000 0.818 101 A HN 1.053 nan 8.150 nan 0.000 0.445 102 G N -1.000 107.820 108.800 0.033 0.000 2.182 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 102 G C -0.141 174.767 174.900 0.014 0.000 1.042 102 G CA 0.576 45.700 45.100 0.040 0.000 0.775 102 G HN 0.862 nan 8.290 nan 0.000 0.501 103 E N 0.039 120.242 120.200 0.005 0.000 2.199 103 E HA 0.621 4.971 4.350 -0.000 0.000 0.269 103 E C 0.640 177.244 176.600 0.007 0.000 0.899 103 E CA -1.415 54.943 56.400 -0.070 0.000 0.772 103 E CB 1.200 30.827 29.700 -0.123 0.000 1.155 103 E HN 0.427 nan 8.360 nan 0.000 0.408 104 W N 2.515 123.812 121.300 -0.005 0.000 2.576 104 W HA 0.705 5.365 4.660 -0.000 0.000 0.360 104 W C -1.005 175.485 176.519 -0.048 0.000 1.109 104 W CA -0.877 56.453 57.345 -0.025 0.000 1.237 104 W CB 0.846 30.287 29.460 -0.032 0.000 1.369 104 W HN 0.555 nan 8.180 nan 0.000 0.609 105 T N -0.359 114.348 114.554 0.256 0.000 2.923 105 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 105 T C -1.861 172.876 174.700 0.062 0.000 1.183 105 T CA -0.766 61.356 62.100 0.038 0.000 1.020 105 T CB 2.236 71.046 68.868 -0.096 0.000 1.165 105 T HN 0.557 nan 8.240 nan 0.000 0.482 106 L N 1.681 122.877 121.223 -0.044 0.000 2.422 106 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 106 L C -1.204 175.465 176.870 -0.335 0.000 0.984 106 L CA -0.568 54.196 54.840 -0.126 0.000 0.819 106 L CB 2.117 44.228 42.059 0.087 0.000 1.330 106 L HN 0.846 nan 8.230 nan 0.000 0.410 107 H N 2.856 121.951 119.070 0.041 0.000 2.595 107 H HA 0.567 5.122 4.556 -0.000 0.000 0.313 107 H C -0.614 174.751 175.328 0.063 0.000 1.023 107 H CA -0.266 55.821 56.048 0.066 0.000 1.218 107 H CB 1.857 31.659 29.762 0.067 0.000 1.403 107 H HN 0.624 nan 8.280 nan 0.000 0.477 108 T N 1.556 116.193 114.554 0.139 0.000 2.612 108 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 108 T C -1.028 173.661 174.700 -0.018 0.000 1.148 108 T CA -0.377 61.794 62.100 0.119 0.000 1.077 108 T CB 1.081 70.032 68.868 0.140 0.000 1.591 108 T HN 0.371 nan 8.240 nan 0.000 0.479 109 V N 0.014 119.882 119.914 -0.077 0.000 2.960 109 V HA 0.740 4.859 4.120 -0.000 0.000 0.315 109 V C -0.385 175.583 176.094 -0.210 0.000 1.087 109 V CA -1.057 61.094 62.300 -0.248 0.000 0.982 109 V CB 1.607 33.152 31.823 -0.464 0.000 1.039 109 V HN 0.890 nan 8.190 nan 0.000 0.437 110 K N 3.722 123.966 120.400 -0.261 0.000 2.383 110 K HA 0.360 4.680 4.320 -0.000 0.000 0.286 110 K C -2.319 174.072 176.600 -0.349 0.000 1.051 110 K CA -1.536 54.522 56.287 -0.381 0.000 0.974 110 K CB 0.715 32.931 32.500 -0.473 0.000 0.968 110 K HN 0.670 nan 8.250 nan 0.000 0.475 111 P HA 0.028 nan 4.420 nan 0.000 0.271 111 P C -0.063 177.055 177.300 -0.303 0.000 1.218 111 P CA -0.302 62.599 63.100 -0.331 0.000 0.780 111 P CB 0.904 32.413 31.700 -0.319 0.000 0.901 112 G N 1.234 109.847 108.800 -0.311 0.000 2.621 112 G HA2 0.341 4.301 3.960 -0.000 0.000 0.271 112 G HA3 0.341 4.301 3.960 -0.000 0.000 0.271 112 G C -0.494 174.283 174.900 -0.206 0.000 1.236 112 G CA -0.552 44.408 45.100 -0.233 0.000 0.958 112 G HN 0.376 nan 8.290 nan 0.000 0.512 113 V N -0.012 119.825 119.914 -0.129 0.000 2.546 113 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 113 V C 0.577 176.638 176.094 -0.055 0.000 1.050 113 V CA -0.281 61.981 62.300 -0.064 0.000 0.981 113 V CB 1.089 32.898 31.823 -0.024 0.000 0.990 113 V HN 0.728 nan 8.190 nan 0.000 0.474 114 V N 2.500 122.416 119.914 0.004 0.000 2.864 114 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 114 V C -0.484 175.654 176.094 0.074 0.000 1.073 114 V CA -1.062 61.265 62.300 0.045 0.000 0.956 114 V CB 2.290 34.175 31.823 0.104 0.000 1.023 114 V HN 0.710 nan 8.190 nan 0.000 0.435 115 N N 3.014 121.751 118.700 0.060 0.000 2.487 115 N HA 0.396 5.136 4.740 -0.000 0.000 0.292 115 N C -0.277 175.261 175.510 0.046 0.000 1.108 115 N CA -0.352 52.725 53.050 0.045 0.000 0.956 115 N CB 1.291 39.795 38.487 0.029 0.000 1.176 115 N HN 1.049 nan 8.380 nan 0.000 0.484 116 N N -0.016 118.699 118.700 0.025 0.000 2.327 116 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 116 N C 0.824 176.336 175.510 0.003 0.000 1.281 116 N CA -0.219 52.833 53.050 0.002 0.000 0.942 116 N CB 0.032 38.507 38.487 -0.020 0.000 1.199 116 N HN 0.424 nan 8.380 nan 0.000 0.532 117 A N -0.228 122.587 122.820 -0.009 0.000 1.940 117 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 117 A C 2.001 179.584 177.584 -0.001 0.000 1.176 117 A CA 2.175 54.209 52.037 -0.005 0.000 0.631 117 A CB -1.422 17.570 19.000 -0.013 0.000 0.814 117 A HN 0.920 nan 8.150 nan 0.000 0.446 118 A N -1.828 120.990 122.820 -0.004 0.000 2.235 118 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 118 A C 1.764 179.350 177.584 0.002 0.000 1.172 118 A CA 1.174 53.210 52.037 -0.001 0.000 0.786 118 A CB -1.066 17.931 19.000 -0.004 0.000 0.804 118 A HN 1.938 nan 8.150 nan 0.000 0.479 119 G N -1.561 107.242 108.800 0.005 0.000 2.143 119 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.249 119 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.249 119 G C 0.103 175.008 174.900 0.009 0.000 0.981 119 G CA 0.169 45.274 45.100 0.008 0.000 0.665 119 G HN 0.884 nan 8.290 nan 0.000 0.528 120 V N 1.316 121.235 119.914 0.007 0.000 2.509 120 V HA 0.513 4.633 4.120 -0.000 0.000 0.284 120 V C -1.591 174.513 176.094 0.016 0.000 1.047 120 V CA -1.888 60.417 62.300 0.008 0.000 0.952 120 V CB 1.559 33.384 31.823 0.003 0.000 0.988 120 V HN 0.123 nan 8.190 nan 0.000 0.469 121 P HA 0.277 nan 4.420 nan 0.000 0.271 121 P C -0.578 176.751 177.300 0.049 0.000 1.216 121 P CA -0.044 63.076 63.100 0.033 0.000 0.776 121 P CB 0.489 32.205 31.700 0.026 0.000 0.881 122 M N 1.746 121.394 119.600 0.080 0.000 2.423 122 M HA 0.536 5.016 4.480 -0.000 0.000 0.335 122 M C 0.497 176.910 176.300 0.189 0.000 1.177 122 M CA -0.903 54.469 55.300 0.121 0.000 1.038 122 M CB 1.867 34.533 32.600 0.112 0.000 1.641 122 M HN 0.306 nan 8.290 nan 0.000 0.455 123 A N 3.024 126.004 122.820 0.267 0.000 2.425 123 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 123 A C -2.425 175.365 177.584 0.343 0.000 1.077 123 A CA -1.148 51.072 52.037 0.305 0.000 0.781 123 A CB -0.782 18.456 19.000 0.396 0.000 1.020 123 A HN 0.438 nan 8.150 nan 0.000 0.494 124 P HA 0.095 nan 4.420 nan 0.000 0.261 124 P C -0.552 176.820 177.300 0.120 0.000 1.173 124 P CA 1.114 64.278 63.100 0.106 0.000 0.760 124 P CB 0.164 31.904 31.700 0.066 0.000 0.783 125 H N 1.638 120.626 119.070 -0.136 0.000 3.042 125 H HA 0.515 5.071 4.556 -0.000 0.000 0.346 125 H C -1.515 173.672 175.328 -0.235 0.000 1.294 125 H CA -1.008 54.785 56.048 -0.425 0.000 1.141 125 H CB 0.704 29.938 29.762 -0.881 0.000 1.872 125 H HN 0.162 nan 8.280 nan 0.000 0.541 126 I N 2.306 122.723 120.570 -0.254 0.000 2.418 126 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 126 I C -0.413 175.699 176.117 -0.008 0.000 1.008 126 I CA -0.834 60.380 61.300 -0.143 0.000 1.104 126 I CB 1.612 39.523 38.000 -0.148 0.000 1.264 126 I HN 0.380 nan 8.210 nan 0.000 0.438 127 N N 7.853 126.638 118.700 0.142 0.000 2.458 127 N HA 0.473 5.213 4.740 -0.000 0.000 0.270 127 N C -0.679 174.966 175.510 0.225 0.000 1.102 127 N CA 0.022 53.224 53.050 0.253 0.000 0.967 127 N CB 1.863 40.572 38.487 0.370 0.000 1.078 127 N HN 0.448 nan 8.380 nan 0.000 0.471 128 I N 0.780 121.488 120.570 0.230 0.000 2.569 128 I HA 0.248 4.418 4.170 -0.000 0.000 0.296 128 I C -0.192 176.075 176.117 0.249 0.000 1.028 128 I CA -0.636 60.767 61.300 0.172 0.000 1.082 128 I CB 1.922 39.989 38.000 0.111 0.000 1.264 128 I HN 0.218 nan 8.210 nan 0.000 0.429 129 S N 5.805 121.596 115.700 0.150 0.000 2.605 129 S HA 0.525 4.995 4.470 -0.000 0.000 0.308 129 S C -0.853 173.690 174.600 -0.096 0.000 1.113 129 S CA -0.446 57.786 58.200 0.052 0.000 1.049 129 S CB 1.699 64.989 63.200 0.151 0.000 1.001 129 S HN 0.390 nan 8.310 nan 0.000 0.480 130 L N 4.319 125.402 121.223 -0.233 0.000 2.295 130 L HA 0.782 5.122 4.340 -0.000 0.000 0.285 130 L C -1.765 174.921 176.870 -0.307 0.000 1.035 130 L CA -0.120 54.618 54.840 -0.170 0.000 0.806 130 L CB 0.161 42.161 42.059 -0.098 0.000 1.214 130 L HN 0.515 nan 8.230 nan 0.000 0.426 131 F N 4.134 124.106 119.950 0.037 0.000 2.576 131 F HA 0.931 5.458 4.527 -0.001 0.000 0.313 131 F C 0.180 176.029 175.800 0.082 0.000 1.078 131 F CA -0.144 57.910 58.000 0.090 0.000 0.921 131 F CB 1.985 41.105 39.000 0.201 0.000 1.232 131 F HN 0.754 nan 8.300 nan 0.000 0.459 132 A N 1.587 124.541 122.820 0.223 0.000 2.489 132 A HA 0.594 4.913 4.320 -0.000 0.000 0.293 132 A C -1.221 176.395 177.584 0.053 0.000 1.004 132 A CA -1.243 50.866 52.037 0.120 0.000 0.626 132 A CB 1.064 20.121 19.000 0.096 0.000 1.345 132 A HN 0.920 nan 8.150 nan 0.000 0.447 133 R N 0.384 120.892 120.500 0.013 0.000 2.570 133 R HA 0.472 4.811 4.340 -0.000 0.000 0.277 133 R C 0.943 177.238 176.300 -0.008 0.000 1.039 133 R CA 1.003 57.089 56.100 -0.023 0.000 1.065 133 R CB 0.325 30.584 30.300 -0.069 0.000 0.964 133 R HN 2.572 nan 8.270 nan 0.000 0.428 134 G N 2.871 111.662 108.800 -0.014 0.000 2.213 134 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 134 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 134 G C 0.088 174.974 174.900 -0.023 0.000 0.991 134 G CA 0.095 45.187 45.100 -0.014 0.000 0.629 134 G HN 0.584 nan 8.290 nan 0.000 0.517 135 I N 2.055 122.611 120.570 -0.022 0.000 2.330 135 I HA 0.275 4.444 4.170 -0.000 0.000 0.286 135 I C 0.958 177.058 176.117 -0.029 0.000 1.025 135 I CA -0.993 60.278 61.300 -0.050 0.000 1.197 135 I CB 1.227 39.184 38.000 -0.072 0.000 1.358 135 I HN -0.059 nan 8.210 nan 0.000 0.467 136 N N 5.318 123.993 118.700 -0.042 0.000 2.142 136 N HA 0.036 4.776 4.740 -0.000 0.000 0.186 136 N C 0.322 175.825 175.510 -0.012 0.000 1.023 136 N CA 1.328 54.365 53.050 -0.022 0.000 0.852 136 N CB 0.638 39.108 38.487 -0.029 0.000 0.998 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 I N 1.665 122.197 120.570 -0.063 0.000 2.569 137 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 137 I C -0.371 175.614 176.117 -0.220 0.000 1.088 137 I CA -0.920 60.333 61.300 -0.079 0.000 1.047 137 I CB 1.440 39.366 38.000 -0.123 0.000 1.237 137 I HN 0.154 nan 8.210 nan 0.000 0.421 138 H N 6.960 125.805 119.070 -0.374 0.000 3.016 138 H HA 0.129 4.685 4.556 -0.001 0.000 0.345 138 H C -1.328 173.596 175.328 -0.674 0.000 1.066 138 H CA -0.119 55.508 56.048 -0.700 0.000 1.390 138 H CB 0.395 29.362 29.762 -1.324 0.000 1.344 138 H HN 0.464 nan 8.280 nan 0.000 0.605 139 L N 3.987 124.827 121.223 -0.639 0.000 2.275 139 L HA 0.207 4.546 4.340 -0.000 0.000 0.288 139 L C 0.400 177.056 176.870 -0.357 0.000 1.046 139 L CA -0.559 53.907 54.840 -0.623 0.000 0.805 139 L CB 0.743 42.237 42.059 -0.941 0.000 1.193 139 L HN 0.567 nan 8.230 nan 0.000 0.426 140 H N 1.701 120.764 119.070 -0.011 0.000 2.467 140 H HA 0.485 5.040 4.556 -0.001 0.000 0.326 140 H C -0.270 175.336 175.328 0.463 0.000 1.094 140 H CA -0.130 56.067 56.048 0.250 0.000 1.253 140 H CB 2.236 32.185 29.762 0.312 0.000 1.439 140 H HN 0.522 nan 8.280 nan 0.000 0.479 141 T N 2.153 117.069 114.554 0.603 0.000 2.731 141 T HA 0.503 4.853 4.350 -0.000 0.000 0.300 141 T C -0.962 174.038 174.700 0.499 0.000 1.283 141 T CA -0.786 61.609 62.100 0.491 0.000 1.005 141 T CB 1.803 70.869 68.868 0.329 0.000 1.420 141 T HN 0.615 nan 8.240 nan 0.000 0.503 142 R N 1.066 121.837 120.500 0.451 0.000 2.686 142 R HA 0.607 4.947 4.340 -0.000 0.000 0.283 142 R C -1.246 174.987 176.300 -0.112 0.000 0.978 142 R CA -0.830 55.382 56.100 0.188 0.000 0.897 142 R CB 2.073 32.487 30.300 0.189 0.000 1.192 142 R HN 0.503 nan 8.270 nan 0.000 0.457 143 L N 3.621 124.567 121.223 -0.462 0.000 2.280 143 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 143 L C -1.392 174.998 176.870 -0.800 0.000 1.023 143 L CA -0.536 53.759 54.840 -0.909 0.000 0.819 143 L CB 0.442 41.841 42.059 -1.099 0.000 1.212 143 L HN 0.583 nan 8.230 nan 0.000 0.420 144 Y N 3.674 123.631 120.300 -0.572 0.000 2.602 144 Y HA 0.542 5.092 4.550 -0.001 0.000 0.330 144 Y C -0.552 174.956 175.900 -0.654 0.000 1.114 144 Y CA -0.382 57.464 58.100 -0.423 0.000 1.182 144 Y CB 1.621 40.011 38.460 -0.115 0.000 1.305 144 Y HN 0.346 nan 8.280 nan 0.000 0.502 145 F N 0.701 120.663 119.950 0.020 0.000 2.482 145 F HA 0.224 4.751 4.527 -0.000 0.000 0.331 145 F C 0.958 176.793 175.800 0.058 0.000 1.115 145 F CA -1.289 56.641 58.000 -0.116 0.000 0.955 145 F CB 1.082 39.850 39.000 -0.387 0.000 1.136 145 F HN 0.556 nan 8.300 nan 0.000 0.452 146 D N 0.506 121.081 120.400 0.291 0.000 2.218 146 D HA -0.213 4.427 4.640 -0.000 0.000 0.204 146 D C 1.014 177.443 176.300 0.215 0.000 0.976 146 D CA 1.368 55.504 54.000 0.228 0.000 0.853 146 D CB -0.514 40.414 40.800 0.214 0.000 0.939 146 D HN 0.601 nan 8.370 nan 0.000 0.481 147 D N 0.036 120.604 120.400 0.280 0.000 2.324 147 D HA -0.090 4.550 4.640 -0.000 0.000 0.235 147 D C 0.403 176.786 176.300 0.138 0.000 1.095 147 D CA 0.159 54.276 54.000 0.196 0.000 0.871 147 D CB -0.240 40.691 40.800 0.217 0.000 0.906 147 D HN 0.187 nan 8.370 nan 0.000 0.522 148 E N -0.066 120.226 120.200 0.154 0.000 2.869 148 E HA 0.296 4.646 4.350 -0.000 0.000 0.207 148 E C 1.285 177.944 176.600 0.098 0.000 0.986 148 E CA -0.161 56.310 56.400 0.119 0.000 1.131 148 E CB 0.927 30.721 29.700 0.156 0.000 1.098 148 E HN 0.288 nan 8.360 nan 0.000 0.459 149 A N 0.922 123.790 122.820 0.080 0.000 1.940 149 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 149 A C 2.134 179.737 177.584 0.032 0.000 1.190 149 A CA 1.741 53.808 52.037 0.050 0.000 0.647 149 A CB -0.269 18.758 19.000 0.044 0.000 0.821 149 A HN 0.263 nan 8.150 nan 0.000 0.457 150 Q N -1.090 118.730 119.800 0.033 0.000 2.020 150 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 150 Q C 2.557 178.570 176.000 0.022 0.000 0.982 150 Q CA 1.464 57.281 55.803 0.022 0.000 0.838 150 Q CB -0.398 28.352 28.738 0.020 0.000 0.899 150 Q HN 0.697 nan 8.270 nan 0.000 0.423 151 A N 1.522 124.364 122.820 0.037 0.000 1.883 151 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 151 A C 1.765 179.374 177.584 0.041 0.000 1.186 151 A CA 1.810 53.876 52.037 0.049 0.000 0.624 151 A CB -0.701 18.344 19.000 0.075 0.000 0.822 151 A HN 0.326 nan 8.150 nan 0.000 0.444 152 N N 0.623 119.343 118.700 0.034 0.000 2.104 152 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 152 N C 1.778 177.243 175.510 -0.076 0.000 1.024 152 N CA 1.731 54.754 53.050 -0.045 0.000 0.853 152 N CB -0.686 37.769 38.487 -0.054 0.000 1.008 152 N HN 0.490 nan 8.380 nan 0.000 0.424 153 A N 0.661 123.459 122.820 -0.036 0.000 2.070 153 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 153 A C 1.634 179.201 177.584 -0.030 0.000 1.159 153 A CA 1.289 53.306 52.037 -0.034 0.000 0.656 153 A CB -0.016 18.974 19.000 -0.017 0.000 0.800 153 A HN 0.073 nan 8.150 nan 0.000 0.453 154 K N -1.037 119.352 120.400 -0.018 0.000 2.358 154 K HA 0.143 4.462 4.320 -0.000 0.000 0.197 154 K C 0.217 176.809 176.600 -0.012 0.000 1.025 154 K CA -0.284 55.996 56.287 -0.011 0.000 1.104 154 K CB -1.365 31.137 32.500 0.002 0.000 0.855 154 K HN 0.379 nan 8.250 nan 0.000 0.531 155 C N 4.897 124.180 119.300 -0.028 0.000 2.651 155 C HA 0.116 4.575 4.460 -0.000 0.000 0.410 155 C C -0.786 174.182 174.990 -0.036 0.000 1.372 155 C CA -1.559 57.446 59.018 -0.021 0.000 1.707 155 C CB 0.283 27.995 27.740 -0.047 0.000 2.501 155 C HN 0.297 nan 8.230 nan 0.000 0.598 156 P HA -0.095 nan 4.420 nan 0.000 0.220 156 P C 1.466 178.739 177.300 -0.046 0.000 1.148 156 P CA 1.361 64.444 63.100 -0.029 0.000 0.803 156 P CB 0.083 31.768 31.700 -0.025 0.000 0.782 157 V N -0.447 119.430 119.914 -0.061 0.000 2.379 157 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 157 V C 2.549 178.613 176.094 -0.049 0.000 1.035 157 V CA 1.002 63.245 62.300 -0.095 0.000 1.035 157 V CB -1.116 30.599 31.823 -0.181 0.000 0.673 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.783 121.957 121.223 -0.083 0.000 2.083 158 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 158 L C 2.150 178.986 176.870 -0.057 0.000 1.083 158 L CA 1.770 56.533 54.840 -0.128 0.000 0.752 158 L CB -0.937 40.885 42.059 -0.395 0.000 0.899 158 L HN 0.336 nan 8.230 nan 0.000 0.433 159 N N -0.736 117.934 118.700 -0.049 0.000 2.381 159 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 159 N C 1.799 177.307 175.510 -0.003 0.000 1.025 159 N CA 0.877 53.911 53.050 -0.027 0.000 0.888 159 N CB -0.087 38.384 38.487 -0.028 0.000 0.965 159 N HN 0.387 nan 8.380 nan 0.000 0.438 160 L N 0.774 122.004 121.223 0.012 0.000 2.376 160 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 160 L C 0.605 177.508 176.870 0.057 0.000 1.133 160 L CA 0.344 55.204 54.840 0.034 0.000 0.816 160 L CB -0.131 41.952 42.059 0.039 0.000 0.933 160 L HN 0.015 nan 8.230 nan 0.000 0.449 161 I N 0.535 121.144 120.570 0.064 0.000 2.389 161 I HA -0.062 4.108 4.170 -0.000 0.000 0.295 161 I C 1.423 177.554 176.117 0.024 0.000 1.117 161 I CA 0.056 61.392 61.300 0.059 0.000 1.317 161 I CB 0.494 38.532 38.000 0.063 0.000 1.431 161 I HN 0.208 nan 8.210 nan 0.000 0.521 162 E N 4.141 124.354 120.200 0.023 0.000 2.082 162 E HA -0.234 4.116 4.350 -0.000 0.000 0.215 162 E C 0.430 177.031 176.600 0.002 0.000 1.048 162 E CA 1.446 57.853 56.400 0.011 0.000 0.869 162 E CB 0.118 29.824 29.700 0.011 0.000 0.773 162 E HN 0.576 nan 8.360 nan 0.000 0.466 163 Q N 0.091 119.890 119.800 -0.002 0.000 2.294 163 Q HA 0.091 4.431 4.340 -0.000 0.000 0.257 163 Q C -1.808 174.184 176.000 -0.014 0.000 0.955 163 Q CA -1.685 54.113 55.803 -0.009 0.000 0.936 163 Q CB 1.056 29.787 28.738 -0.012 0.000 1.188 163 Q HN 0.121 nan 8.270 nan 0.000 0.420 164 P HA -0.203 nan 4.420 nan 0.000 0.216 164 P C 0.658 177.945 177.300 -0.022 0.000 1.150 164 P CA 1.434 64.522 63.100 -0.019 0.000 0.843 164 P CB 0.450 32.140 31.700 -0.017 0.000 0.787 165 Q N -0.360 119.428 119.800 -0.020 0.000 2.234 165 Q HA -0.111 4.228 4.340 -0.000 0.000 0.206 165 Q C 2.217 178.200 176.000 -0.030 0.000 0.980 165 Q CA 1.315 57.105 55.803 -0.023 0.000 0.869 165 Q CB -0.745 27.980 28.738 -0.022 0.000 0.912 165 Q HN 0.339 nan 8.270 nan 0.000 0.436 166 R N 0.245 120.725 120.500 -0.033 0.000 2.115 166 R HA 0.042 4.381 4.340 -0.000 0.000 0.226 166 R C 2.137 178.410 176.300 -0.045 0.000 1.100 166 R CA 0.811 56.883 56.100 -0.047 0.000 0.980 166 R CB -0.142 30.127 30.300 -0.051 0.000 0.875 166 R HN 0.246 nan 8.270 nan 0.000 0.445 167 R N 1.107 121.588 120.500 -0.033 0.000 2.096 167 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 167 R C 1.986 178.272 176.300 -0.023 0.000 1.127 167 R CA 1.448 57.526 56.100 -0.036 0.000 0.968 167 R CB -0.154 30.114 30.300 -0.054 0.000 0.861 167 R HN 0.359 nan 8.270 nan 0.000 0.440 168 E N -0.162 120.028 120.200 -0.017 0.000 2.160 168 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 168 E C 1.953 178.570 176.600 0.029 0.000 0.991 168 E CA 1.735 58.138 56.400 0.005 0.000 0.810 168 E CB -0.181 29.518 29.700 -0.002 0.000 0.742 168 E HN 0.482 nan 8.360 nan 0.000 0.466 169 T N -0.492 114.064 114.554 0.004 0.000 2.897 169 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 169 T C 1.658 176.432 174.700 0.124 0.000 1.084 169 T CA 0.802 62.900 62.100 -0.004 0.000 1.123 169 T CB -0.182 68.629 68.868 -0.094 0.000 0.865 169 T HN 0.116 nan 8.240 nan 0.000 0.496 170 L N -0.009 121.317 121.223 0.173 0.000 2.592 170 L HA 0.434 4.773 4.340 -0.000 0.000 0.227 170 L C 0.274 177.333 176.870 0.314 0.000 1.127 170 L CA -0.028 55.011 54.840 0.333 0.000 0.884 170 L CB -0.148 42.075 42.059 0.273 0.000 1.065 170 L HN 0.299 nan 8.230 nan 0.000 0.457 171 I N 0.700 121.418 120.570 0.246 0.000 2.312 171 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 171 I C 0.615 176.867 176.117 0.225 0.000 1.008 171 I CA -0.290 61.114 61.300 0.173 0.000 1.226 171 I CB 1.452 39.520 38.000 0.113 0.000 1.371 171 I HN -0.067 nan 8.210 nan 0.000 0.468 172 A N 5.135 128.039 122.820 0.141 0.000 2.401 172 A HA 0.619 4.938 4.320 -0.000 0.000 0.259 172 A C 0.389 178.160 177.584 0.311 0.000 1.103 172 A CA -0.484 51.698 52.037 0.242 0.000 0.789 172 A CB 0.205 19.237 19.000 0.054 0.000 1.035 172 A HN 0.718 nan 8.150 nan 0.000 0.491 173 K N 2.710 123.289 120.400 0.298 0.000 2.262 173 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 173 K C 0.236 176.979 176.600 0.238 0.000 1.066 173 K CA -0.460 55.974 56.287 0.245 0.000 0.901 173 K CB 0.276 32.859 32.500 0.138 0.000 1.089 173 K HN 0.918 nan 8.250 nan 0.000 0.476 174 R N 1.638 122.264 120.500 0.210 0.000 2.522 174 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 174 R C 0.214 176.423 176.300 -0.152 0.000 1.032 174 R CA 0.682 56.657 56.100 -0.209 0.000 1.049 174 R CB -0.414 29.788 30.300 -0.163 0.000 0.956 174 R HN 0.981 nan 8.270 nan 0.000 0.422 175 C N 0.985 120.146 119.300 -0.230 0.000 3.274 175 C HA 0.771 5.230 4.460 -0.000 0.000 0.371 175 C C -0.961 173.939 174.990 -0.150 0.000 2.432 175 C CA -0.933 58.007 59.018 -0.130 0.000 1.291 175 C CB 1.379 29.078 27.740 -0.069 0.000 2.851 175 C HN 0.862 nan 8.230 nan 0.000 0.456 176 E N -0.756 119.390 120.200 -0.090 0.000 2.335 176 E HA 0.705 5.054 4.350 -0.000 0.000 0.280 176 E C -1.986 174.589 176.600 -0.041 0.000 0.918 176 E CA -0.320 56.039 56.400 -0.068 0.000 0.765 176 E CB 2.248 31.916 29.700 -0.053 0.000 1.218 176 E HN 0.706 nan 8.360 nan 0.000 0.425 177 V N 4.715 124.612 119.914 -0.027 0.000 2.482 177 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 177 V C -0.928 175.168 176.094 0.003 0.000 1.026 177 V CA -0.640 61.654 62.300 -0.010 0.000 0.856 177 V CB 1.785 33.603 31.823 -0.008 0.000 1.001 177 V HN 0.960 nan 8.190 nan 0.000 0.424 178 D N 3.993 124.395 120.400 0.002 0.000 2.689 178 D HA -0.187 4.452 4.640 -0.000 0.000 0.237 178 D C 1.213 177.515 176.300 0.003 0.000 1.148 178 D CA 1.251 55.255 54.000 0.006 0.000 0.656 178 D CB -0.936 39.873 40.800 0.016 0.000 1.050 178 D HN 1.434 nan 8.370 nan 0.000 0.426 179 G N 0.207 109.004 108.800 -0.005 0.000 2.321 179 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.287 179 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.287 179 G C 0.222 175.117 174.900 -0.008 0.000 1.018 179 G CA 1.201 46.295 45.100 -0.010 0.000 0.855 179 G HN 0.711 nan 8.290 nan 0.000 0.507 180 K N 0.146 120.543 120.400 -0.005 0.000 2.207 180 K HA 0.656 4.976 4.320 -0.000 0.000 0.255 180 K C 0.392 176.979 176.600 -0.022 0.000 0.941 180 K CA -0.442 55.848 56.287 0.005 0.000 0.825 180 K CB 1.084 33.605 32.500 0.034 0.000 1.119 180 K HN -0.014 nan 8.250 nan 0.000 0.430 181 T N 2.577 117.115 114.554 -0.027 0.000 2.799 181 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 181 T C -0.397 174.247 174.700 -0.093 0.000 0.947 181 T CA -0.109 61.933 62.100 -0.098 0.000 1.141 181 T CB 0.616 69.431 68.868 -0.089 0.000 0.891 181 T HN 0.648 nan 8.240 nan 0.000 0.533 182 A N 3.433 126.142 122.820 -0.185 0.000 2.454 182 A HA 0.796 5.115 4.320 -0.000 0.000 0.302 182 A C -1.665 175.766 177.584 -0.256 0.000 1.079 182 A CA -0.897 51.076 52.037 -0.107 0.000 0.731 182 A CB 1.309 20.277 19.000 -0.054 0.000 1.299 182 A HN 0.762 nan 8.150 nan 0.000 0.413 183 Y N 0.077 120.425 120.300 0.081 0.000 2.442 183 Y HA 0.626 5.176 4.550 -0.000 0.000 0.344 183 Y C 0.287 176.221 175.900 0.058 0.000 0.976 183 Y CA -0.483 57.686 58.100 0.115 0.000 1.040 183 Y CB 2.052 40.645 38.460 0.221 0.000 1.228 183 Y HN 0.790 nan 8.280 nan 0.000 0.451 184 R N 3.279 123.902 120.500 0.206 0.000 2.294 184 R HA 0.535 4.874 4.340 -0.000 0.000 0.319 184 R C -2.042 174.394 176.300 0.225 0.000 0.984 184 R CA -0.495 55.667 56.100 0.102 0.000 0.861 184 R CB 0.628 30.949 30.300 0.035 0.000 1.104 184 R HN 0.654 nan 8.270 nan 0.000 0.451 185 F N 4.686 124.642 119.950 0.010 0.000 2.610 185 F HA 0.354 4.880 4.527 -0.001 0.000 0.355 185 F C -1.199 174.695 175.800 0.157 0.000 1.140 185 F CA -0.990 57.077 58.000 0.111 0.000 1.037 185 F CB 1.028 40.145 39.000 0.195 0.000 1.287 185 F HN 0.527 nan 8.300 nan 0.000 0.457 186 D N 6.162 126.408 120.400 -0.257 0.000 2.210 186 D HA 0.420 5.059 4.640 -0.000 0.000 0.249 186 D C -0.099 175.971 176.300 -0.382 0.000 1.062 186 D CA 0.172 54.078 54.000 -0.156 0.000 0.891 186 D CB 2.230 43.050 40.800 0.034 0.000 1.186 186 D HN 0.408 nan 8.370 nan 0.000 0.432 187 I N 2.058 122.559 120.570 -0.115 0.000 2.404 187 I HA 0.310 4.479 4.170 -0.000 0.000 0.293 187 I C 0.260 176.439 176.117 0.103 0.000 0.992 187 I CA -0.707 60.542 61.300 -0.086 0.000 1.149 187 I CB 1.303 39.342 38.000 0.065 0.000 1.315 187 I HN -0.027 nan 8.210 nan 0.000 0.446 188 R N 6.589 127.124 120.500 0.058 0.000 2.310 188 R HA 0.432 4.772 4.340 -0.000 0.000 0.316 188 R C 0.627 177.027 176.300 0.167 0.000 1.004 188 R CA -0.514 55.655 56.100 0.116 0.000 0.900 188 R CB 1.394 31.699 30.300 0.008 0.000 1.152 188 R HN 0.684 nan 8.270 nan 0.000 0.513 189 I N 0.713 121.423 120.570 0.233 0.000 2.264 189 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 189 I C 1.062 177.310 176.117 0.218 0.000 1.111 189 I CA 1.603 63.069 61.300 0.278 0.000 1.382 189 I CB 0.047 38.120 38.000 0.121 0.000 1.060 189 I HN 0.528 nan 8.210 nan 0.000 0.418 190 Q N -0.568 119.306 119.800 0.124 0.000 2.418 190 Q HA 0.463 4.802 4.340 -0.000 0.000 0.282 190 Q C -0.279 175.740 176.000 0.032 0.000 1.044 190 Q CA 0.078 55.926 55.803 0.074 0.000 0.813 190 Q CB 2.208 30.978 28.738 0.053 0.000 1.428 190 Q HN 0.283 nan 8.270 nan 0.000 0.402 191 G N 2.136 110.944 108.800 0.013 0.000 2.542 191 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.235 191 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.235 191 G C -0.640 174.243 174.900 -0.027 0.000 1.286 191 G CA 0.001 45.095 45.100 -0.011 0.000 0.904 191 G HN 0.777 nan 8.290 nan 0.000 0.577 192 E N 1.456 121.630 120.200 -0.042 0.000 2.585 192 E HA 0.350 4.700 4.350 -0.000 0.000 0.252 192 E C 1.418 177.977 176.600 -0.068 0.000 0.981 192 E CA 1.400 57.768 56.400 -0.054 0.000 0.943 192 E CB -0.605 29.057 29.700 -0.064 0.000 0.923 192 E HN 2.382 nan 8.360 nan 0.000 0.486 193 G N 3.939 112.700 108.800 -0.065 0.000 2.176 193 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 193 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 193 G C 0.085 174.934 174.900 -0.086 0.000 1.024 193 G CA 0.457 45.511 45.100 -0.077 0.000 0.755 193 G HN 0.698 nan 8.290 nan 0.000 0.507 194 E N 1.032 121.190 120.200 -0.069 0.000 2.558 194 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 194 E C 0.774 177.273 176.600 -0.168 0.000 0.968 194 E CA 0.419 56.778 56.400 -0.068 0.000 0.939 194 E CB 0.211 29.900 29.700 -0.019 0.000 0.921 194 E HN 0.282 nan 8.360 nan 0.000 0.477 195 T N 3.159 117.546 114.554 -0.278 0.000 2.926 195 T HA 0.059 4.409 4.350 -0.000 0.000 0.307 195 T C 0.046 174.256 174.700 -0.817 0.000 1.059 195 T CA -0.659 61.134 62.100 -0.511 0.000 1.122 195 T CB 0.959 69.441 68.868 -0.643 0.000 0.972 195 T HN 0.265 nan 8.240 nan 0.000 0.545 196 V N 3.674 123.213 119.914 -0.626 0.000 2.637 196 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 196 V C -0.332 175.172 176.094 -0.983 0.000 1.046 196 V CA 0.175 62.096 62.300 -0.632 0.000 1.066 196 V CB -0.235 31.327 31.823 -0.434 0.000 0.968 196 V HN 0.628 nan 8.190 nan 0.000 0.483 197 F N 4.091 123.802 119.950 -0.398 0.000 2.532 197 F HA 0.705 5.232 4.527 -0.000 0.000 0.321 197 F C -0.252 175.321 175.800 -0.379 0.000 1.089 197 F CA -0.882 56.908 58.000 -0.349 0.000 0.926 197 F CB 1.466 40.374 39.000 -0.152 0.000 1.168 197 F HN 0.241 nan 8.300 nan 0.000 0.459 198 F N 0.479 120.622 119.950 0.322 0.000 2.497 198 F HA 0.513 5.040 4.527 -0.001 0.000 0.331 198 F C -0.212 175.668 175.800 0.134 0.000 1.060 198 F CA -1.032 57.114 58.000 0.244 0.000 0.989 198 F CB 1.164 40.374 39.000 0.352 0.000 1.245 198 F HN 0.275 nan 8.300 nan 0.000 0.486 199 D N 0.606 121.197 120.400 0.318 0.000 2.787 199 D HA 0.579 5.219 4.640 -0.000 0.000 0.246 199 D C -1.242 175.113 176.300 0.092 0.000 1.150 199 D CA -0.194 53.832 54.000 0.043 0.000 0.864 199 D CB 1.220 42.041 40.800 0.034 0.000 1.481 199 D HN 0.273 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.940 119.950 -0.017 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 200 F CB 0.000 38.926 39.000 -0.124 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574