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 2gc1_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 0.000 175.938 176.300 -0.603 0.000 1.140 0 M CA 0.000 55.078 55.300 -0.371 0.000 0.988 0 M CB 0.000 32.354 32.600 -0.410 0.000 1.302 1 M N 3.991 123.316 119.600 -0.459 0.000 2.144 1 M HA 0.456 4.584 4.480 -0.586 0.000 0.356 1 M C -2.224 173.835 176.300 -0.402 0.000 1.217 1 M CA -0.181 54.909 55.300 -0.350 0.000 1.087 1 M CB 0.606 33.117 32.600 -0.149 0.000 1.609 1 M HN 0.724 nan 8.290 nan 0.000 0.467 2 Y N 3.680 123.992 120.300 0.019 0.000 2.377 2 Y HA 0.420 4.618 4.550 -0.586 0.000 0.339 2 Y C -0.078 175.841 175.900 0.032 0.000 1.011 2 Y CA -0.927 57.187 58.100 0.023 0.000 1.093 2 Y CB 1.423 39.895 38.460 0.020 0.000 1.201 2 Y HN 0.598 nan 8.280 nan 0.000 0.455 3 K N 1.198 121.719 120.400 0.202 0.000 2.219 3 K HA 0.099 4.067 4.320 -0.586 0.000 0.258 3 K C -0.411 176.282 176.600 0.155 0.000 1.008 3 K CA -0.528 55.848 56.287 0.149 0.000 0.928 3 K CB 0.492 33.073 32.500 0.135 0.000 0.983 3 K HN 0.518 nan 8.250 nan 0.000 0.484 4 E N 2.481 122.774 120.200 0.157 0.000 2.223 4 E HA 0.137 4.135 4.350 -0.586 0.000 0.282 4 E C -2.344 174.384 176.600 0.213 0.000 1.046 4 E CA -1.890 54.607 56.400 0.162 0.000 0.857 4 E CB 0.454 30.242 29.700 0.146 0.000 1.055 4 E HN 0.170 nan 8.360 nan 0.000 0.409 5 P HA 0.168 nan 4.420 nan 0.000 0.269 5 P C -1.150 176.251 177.300 0.168 0.000 1.209 5 P CA 0.128 63.262 63.100 0.057 0.000 0.776 5 P CB 0.197 31.897 31.700 0.001 0.000 0.876 6 F N -1.285 118.689 119.950 0.040 0.000 2.654 6 F HA 0.752 4.925 4.527 -0.590 0.000 0.308 6 F C -0.433 175.394 175.800 0.045 0.000 1.108 6 F CA -1.159 56.867 58.000 0.044 0.000 0.957 6 F CB 1.093 40.128 39.000 0.059 0.000 1.309 6 F HN 0.371 nan 8.300 nan 0.000 0.446 7 G N 1.154 110.096 108.800 0.238 0.000 2.416 7 G HA2 0.621 4.229 3.960 -0.586 0.000 0.329 7 G HA3 0.621 4.229 3.960 -0.586 0.000 0.329 7 G C -2.074 172.993 174.900 0.278 0.000 1.173 7 G CA -1.178 44.011 45.100 0.147 0.000 0.929 7 G HN 1.016 nan 8.290 nan 0.000 0.475 8 V N 1.761 121.823 119.914 0.247 0.000 2.841 8 V HA 0.542 4.311 4.120 -0.586 0.000 0.310 8 V C -0.627 175.552 176.094 0.141 0.000 1.090 8 V CA -1.142 61.300 62.300 0.235 0.000 0.930 8 V CB 2.134 34.175 31.823 0.363 0.000 1.014 8 V HN 0.751 nan 8.190 nan 0.000 0.425 9 K N 4.337 124.793 120.400 0.093 0.000 2.339 9 K HA 0.513 4.481 4.320 -0.586 0.000 0.286 9 K C -0.930 175.714 176.600 0.073 0.000 1.050 9 K CA -0.271 56.044 56.287 0.047 0.000 0.956 9 K CB 1.507 34.012 32.500 0.009 0.000 0.990 9 K HN 0.482 nan 8.250 nan 0.000 0.475 10 V N 3.120 123.090 119.914 0.094 0.000 2.398 10 V HA 0.040 3.809 4.120 -0.586 0.000 0.286 10 V C -0.152 176.024 176.094 0.138 0.000 1.026 10 V CA -0.803 61.585 62.300 0.146 0.000 0.868 10 V CB 1.484 33.463 31.823 0.259 0.000 0.982 10 V HN 0.702 nan 8.190 nan 0.000 0.443 11 D N 3.985 124.435 120.400 0.082 0.000 2.365 11 D HA 0.176 4.465 4.640 -0.586 0.000 0.237 11 D C 0.644 177.075 176.300 0.220 0.000 1.190 11 D CA -0.266 53.775 54.000 0.067 0.000 0.867 11 D CB 0.837 41.635 40.800 -0.003 0.000 1.050 11 D HN 0.328 nan 8.370 nan 0.000 0.491 12 F N 1.954 121.883 119.950 -0.035 0.000 2.451 12 F HA -0.051 4.149 4.527 -0.544 0.000 0.299 12 F C 2.081 177.865 175.800 -0.027 0.000 1.101 12 F CA 0.507 58.489 58.000 -0.029 0.000 1.436 12 F CB -0.183 38.807 39.000 -0.017 0.000 1.074 12 F HN 0.454 nan 8.300 nan 0.000 0.553 13 E N -0.776 119.520 120.200 0.160 0.000 2.250 13 E HA -0.039 3.960 4.350 -0.586 0.000 0.192 13 E C 2.101 178.730 176.600 0.048 0.000 0.986 13 E CA 1.565 58.017 56.400 0.086 0.000 0.849 13 E CB -0.328 29.408 29.700 0.060 0.000 0.797 13 E HN 0.456 nan 8.360 nan 0.000 0.482 14 T N -4.455 110.116 114.554 0.029 0.000 2.958 14 T HA 0.333 4.332 4.350 -0.586 0.000 0.256 14 T C 1.546 176.218 174.700 -0.047 0.000 0.983 14 T CA 0.702 62.801 62.100 -0.001 0.000 0.924 14 T CB 0.826 69.687 68.868 -0.012 0.000 1.136 14 T HN 0.169 nan 8.240 nan 0.000 0.506 15 G N 1.833 110.598 108.800 -0.058 0.000 2.184 15 G HA2 -0.218 3.391 3.960 -0.586 0.000 0.264 15 G HA3 -0.218 3.391 3.960 -0.586 0.000 0.264 15 G C 0.038 174.762 174.900 -0.293 0.000 0.975 15 G CA 0.185 45.223 45.100 -0.104 0.000 0.642 15 G HN 0.684 nan 8.290 nan 0.000 0.536 16 I N 1.356 121.678 120.570 -0.413 0.000 2.496 16 I HA 0.374 4.193 4.170 -0.586 0.000 0.285 16 I C 0.672 176.533 176.117 -0.428 0.000 1.080 16 I CA -0.184 60.628 61.300 -0.813 0.000 1.404 16 I CB 0.851 38.542 38.000 -0.514 0.000 1.403 16 I HN 0.008 nan 8.210 nan 0.000 0.539 17 I N 6.237 126.553 120.570 -0.423 0.000 2.382 17 I HA 0.243 4.062 4.170 -0.586 0.000 0.285 17 I C -0.016 176.096 176.117 -0.009 0.000 1.007 17 I CA -0.662 60.601 61.300 -0.061 0.000 1.142 17 I CB 1.121 39.186 38.000 0.107 0.000 1.289 17 I HN 0.562 nan 8.210 nan 0.000 0.453 18 E N 4.388 124.591 120.200 0.005 0.000 2.415 18 E HA 0.216 4.215 4.350 -0.586 0.000 0.263 18 E C 1.059 177.682 176.600 0.038 0.000 0.995 18 E CA 0.879 57.294 56.400 0.024 0.000 0.915 18 E CB 0.519 30.228 29.700 0.016 0.000 0.951 18 E HN 0.946 nan 8.360 nan 0.000 0.449 19 G N 2.028 110.850 108.800 0.036 0.000 2.176 19 G HA2 -0.295 3.313 3.960 -0.586 0.000 0.253 19 G HA3 -0.295 3.313 3.960 -0.586 0.000 0.253 19 G C 0.291 175.196 174.900 0.007 0.000 0.979 19 G CA -0.051 45.053 45.100 0.005 0.000 0.641 19 G HN 0.765 nan 8.290 nan 0.000 0.530 20 A N -0.319 122.540 122.820 0.065 0.000 2.322 20 A HA 0.728 4.697 4.320 -0.586 0.000 0.269 20 A C 0.530 178.153 177.584 0.065 0.000 1.094 20 A CA 0.269 52.348 52.037 0.069 0.000 0.807 20 A CB 0.594 19.690 19.000 0.161 0.000 1.047 20 A HN 0.654 nan 8.150 nan 0.000 0.487 21 K N 1.348 121.757 120.400 0.015 0.000 2.382 21 K HA 0.091 4.060 4.320 -0.586 0.000 0.286 21 K C -0.025 176.550 176.600 -0.042 0.000 1.062 21 K CA 0.598 56.879 56.287 -0.010 0.000 1.000 21 K CB -0.026 32.463 32.500 -0.020 0.000 0.954 21 K HN 0.562 nan 8.250 nan 0.000 0.470 22 K N 2.760 123.109 120.400 -0.085 0.000 2.201 22 K HA 0.249 4.218 4.320 -0.586 0.000 0.278 22 K C -0.877 175.600 176.600 -0.205 0.000 1.027 22 K CA -0.343 55.791 56.287 -0.254 0.000 0.909 22 K CB 0.964 33.308 32.500 -0.260 0.000 1.062 22 K HN 0.526 nan 8.250 nan 0.000 0.465 23 S N 2.521 118.075 115.700 -0.243 0.000 2.513 23 S HA 0.545 4.664 4.470 -0.586 0.000 0.299 23 S C -1.444 173.039 174.600 -0.195 0.000 1.087 23 S CA -0.696 57.401 58.200 -0.173 0.000 1.012 23 S CB 1.524 64.650 63.200 -0.124 0.000 1.044 23 S HN 0.369 nan 8.310 nan 0.000 0.485 24 V N 4.979 124.784 119.914 -0.183 0.000 2.531 24 V HA 0.582 4.350 4.120 -0.586 0.000 0.301 24 V C -0.497 175.440 176.094 -0.262 0.000 1.034 24 V CA -0.808 61.375 62.300 -0.194 0.000 0.865 24 V CB 1.831 33.574 31.823 -0.133 0.000 0.995 24 V HN 0.714 nan 8.190 nan 0.000 0.424 25 R N 4.375 124.632 120.500 -0.405 0.000 2.320 25 R HA 0.518 4.506 4.340 -0.586 0.000 0.319 25 R C -0.318 175.789 176.300 -0.322 0.000 0.969 25 R CA -0.558 55.245 56.100 -0.496 0.000 0.857 25 R CB 1.813 31.453 30.300 -1.100 0.000 1.160 25 R HN 0.646 nan 8.270 nan 0.000 0.491 26 R N 1.577 121.960 120.500 -0.195 0.000 2.528 26 R HA 0.140 4.128 4.340 -0.586 0.000 0.271 26 R C 1.437 177.679 176.300 -0.098 0.000 1.056 26 R CA -0.723 55.297 56.100 -0.133 0.000 1.117 26 R CB 0.835 31.075 30.300 -0.101 0.000 1.085 26 R HN 0.269 nan 8.270 nan 0.000 0.530 27 L N 1.917 123.073 121.223 -0.113 0.000 2.079 27 L HA -0.217 3.772 4.340 -0.586 0.000 0.210 27 L C 2.205 179.171 176.870 0.160 0.000 1.081 27 L CA 2.115 56.922 54.840 -0.055 0.000 0.752 27 L CB -0.578 41.348 42.059 -0.222 0.000 0.896 27 L HN 0.809 nan 8.230 nan 0.000 0.433 28 S N -2.180 113.537 115.700 0.029 0.000 2.442 28 S HA -0.188 3.931 4.470 -0.586 0.000 0.236 28 S C 1.696 176.469 174.600 0.287 0.000 1.007 28 S CA 1.102 59.384 58.200 0.137 0.000 0.965 28 S CB -0.626 62.568 63.200 -0.011 0.000 0.773 28 S HN 0.546 nan 8.310 nan 0.000 0.504 29 D N 0.796 121.289 120.400 0.154 0.000 2.349 29 D HA 0.156 4.445 4.640 -0.586 0.000 0.224 29 D C 0.731 177.103 176.300 0.120 0.000 1.029 29 D CA 0.549 54.605 54.000 0.094 0.000 0.879 29 D CB -0.150 40.630 40.800 -0.033 0.000 0.906 29 D HN 0.465 nan 8.370 nan 0.000 0.528 30 M N 0.574 120.331 119.600 0.262 0.000 2.959 30 M HA 0.180 4.309 4.480 -0.586 0.000 0.337 30 M C -0.113 176.328 176.300 0.235 0.000 1.220 30 M CA -0.374 55.054 55.300 0.214 0.000 0.893 30 M CB 0.835 33.547 32.600 0.187 0.000 1.322 30 M HN -0.142 nan 8.290 nan 0.000 0.519 31 E N 0.771 121.005 120.200 0.056 0.000 2.414 31 E HA 0.194 4.193 4.350 -0.586 0.000 0.263 31 E C 1.146 177.591 176.600 -0.258 0.000 1.000 31 E CA 1.078 57.122 56.400 -0.592 0.000 0.914 31 E CB 0.491 29.995 29.700 -0.327 0.000 0.948 31 E HN 0.643 nan 8.360 nan 0.000 0.444 32 G N 3.305 111.847 108.800 -0.430 0.000 2.160 32 G HA2 -0.311 3.298 3.960 -0.586 0.000 0.251 32 G HA3 -0.311 3.298 3.960 -0.586 0.000 0.251 32 G C 0.125 174.899 174.900 -0.210 0.000 1.008 32 G CA 0.693 45.651 45.100 -0.237 0.000 0.724 32 G HN 0.656 nan 8.290 nan 0.000 0.514 33 Y N -1.449 118.785 120.300 -0.110 0.000 2.558 33 Y HA 0.499 4.698 4.550 -0.584 0.000 0.273 33 Y C 1.392 177.276 175.900 -0.026 0.000 1.100 33 Y CA 0.019 58.100 58.100 -0.031 0.000 1.276 33 Y CB 0.405 38.861 38.460 -0.007 0.000 1.196 33 Y HN 0.222 nan 8.280 nan 0.000 0.527 34 F N -1.164 118.938 119.950 0.253 0.000 2.425 34 F HA 0.280 4.454 4.527 -0.588 0.000 0.331 34 F C 1.095 176.991 175.800 0.160 0.000 1.085 34 F CA -0.695 57.457 58.000 0.253 0.000 1.028 34 F CB 1.082 40.188 39.000 0.176 0.000 1.177 34 F HN -0.385 nan 8.300 nan 0.000 0.487 35 V N -0.372 119.753 119.914 0.351 0.000 2.295 35 V HA -0.217 3.551 4.120 -0.586 0.000 0.246 35 V C 0.775 176.981 176.094 0.187 0.000 1.049 35 V CA 1.584 64.014 62.300 0.217 0.000 1.024 35 V CB -0.404 31.529 31.823 0.184 0.000 0.648 35 V HN 0.677 nan 8.190 nan 0.000 0.447 36 D N 0.388 120.915 120.400 0.213 0.000 2.422 36 D HA 0.048 4.337 4.640 -0.586 0.000 0.227 36 D C 1.284 177.710 176.300 0.211 0.000 1.190 36 D CA 0.011 54.112 54.000 0.169 0.000 0.905 36 D CB 0.946 41.825 40.800 0.131 0.000 1.034 36 D HN 0.202 nan 8.370 nan 0.000 0.507 37 E N 3.408 123.718 120.200 0.183 0.000 2.106 37 E HA -0.118 3.881 4.350 -0.586 0.000 0.192 37 E C 1.496 178.263 176.600 0.278 0.000 0.984 37 E CA 0.668 57.201 56.400 0.222 0.000 0.806 37 E CB 0.315 30.096 29.700 0.135 0.000 0.750 37 E HN 0.514 nan 8.360 nan 0.000 0.458 38 R N -0.238 120.370 120.500 0.179 0.000 2.115 38 R HA 0.003 3.992 4.340 -0.586 0.000 0.226 38 R C 2.297 178.668 176.300 0.118 0.000 1.100 38 R CA 0.881 57.065 56.100 0.140 0.000 0.980 38 R CB -0.160 30.193 30.300 0.088 0.000 0.875 38 R HN 0.062 nan 8.270 nan 0.000 0.445 39 A N 0.448 123.339 122.820 0.117 0.000 1.930 39 A HA -0.197 3.771 4.320 -0.586 0.000 0.217 39 A C 1.842 179.470 177.584 0.073 0.000 1.175 39 A CA 1.033 53.112 52.037 0.071 0.000 0.627 39 A CB -0.742 18.292 19.000 0.057 0.000 0.815 39 A HN 0.575 nan 8.150 nan 0.000 0.443 40 W N 1.059 122.344 121.300 -0.025 0.000 2.332 40 W HA -0.249 4.057 4.660 -0.589 0.000 0.321 40 W C 2.163 178.671 176.519 -0.020 0.000 1.219 40 W CA 2.510 59.829 57.345 -0.043 0.000 1.277 40 W CB -0.207 29.279 29.460 0.043 0.000 1.161 40 W HN 0.233 nan 8.180 nan 0.000 0.476 41 K N 0.796 121.259 120.400 0.105 0.000 2.044 41 K HA -0.294 3.675 4.320 -0.586 0.000 0.210 41 K C 2.124 178.596 176.600 -0.213 0.000 1.049 41 K CA 2.379 58.584 56.287 -0.136 0.000 0.927 41 K CB -0.808 31.765 32.500 0.122 0.000 0.713 41 K HN 0.398 nan 8.250 nan 0.000 0.443 42 E N -0.403 119.735 120.200 -0.102 0.000 2.038 42 E HA -0.216 3.783 4.350 -0.586 0.000 0.195 42 E C 1.918 178.430 176.600 -0.147 0.000 1.000 42 E CA 1.420 57.762 56.400 -0.097 0.000 0.803 42 E CB -0.202 29.470 29.700 -0.047 0.000 0.750 42 E HN 0.274 nan 8.360 nan 0.000 0.448 43 L N 0.388 121.506 121.223 -0.176 0.000 2.093 43 L HA -0.097 3.892 4.340 -0.586 0.000 0.208 43 L C 2.223 178.946 176.870 -0.245 0.000 1.085 43 L CA 1.140 55.876 54.840 -0.174 0.000 0.755 43 L CB -0.309 41.669 42.059 -0.136 0.000 0.904 43 L HN 0.068 nan 8.230 nan 0.000 0.435 44 V N 0.838 120.500 119.914 -0.421 0.000 2.343 44 V HA -0.290 3.479 4.120 -0.586 0.000 0.247 44 V C 2.596 178.516 176.094 -0.290 0.000 1.051 44 V CA 2.046 64.070 62.300 -0.461 0.000 1.036 44 V CB -0.837 30.489 31.823 -0.828 0.000 0.654 44 V HN 0.707 nan 8.190 nan 0.000 0.451 45 E N -0.168 119.881 120.200 -0.252 0.000 2.152 45 E HA -0.186 3.812 4.350 -0.586 0.000 0.192 45 E C 1.977 178.506 176.600 -0.117 0.000 0.983 45 E CA 0.804 57.108 56.400 -0.160 0.000 0.818 45 E CB -0.231 29.393 29.700 -0.126 0.000 0.758 45 E HN 0.448 nan 8.360 nan 0.000 0.467 46 K N 0.315 120.645 120.400 -0.116 0.000 2.167 46 K HA -0.025 3.944 4.320 -0.586 0.000 0.203 46 K C 1.569 178.122 176.600 -0.079 0.000 1.052 46 K CA 1.239 57.475 56.287 -0.084 0.000 0.956 46 K CB 0.341 32.796 32.500 -0.075 0.000 0.735 46 K HN 0.325 nan 8.250 nan 0.000 0.451 47 E N -0.332 119.811 120.200 -0.096 0.000 2.701 47 E HA -0.083 3.915 4.350 -0.586 0.000 0.201 47 E C -0.945 175.598 176.600 -0.094 0.000 0.961 47 E CA 0.106 56.458 56.400 -0.080 0.000 1.659 47 E CB 0.611 30.274 29.700 -0.061 0.000 1.970 47 E HN -0.026 nan 8.360 nan 0.000 1.021 48 D N 2.435 122.756 120.400 -0.131 0.000 2.802 48 D HA -0.117 4.171 4.640 -0.586 0.000 0.229 48 D C -2.491 173.748 176.300 -0.103 0.000 1.203 48 D CA 0.485 54.398 54.000 -0.145 0.000 0.712 48 D CB -0.043 40.675 40.800 -0.137 0.000 0.973 48 D HN 0.152 nan 8.370 nan 0.000 0.407 49 P HA 0.031 nan 4.420 nan 0.000 0.269 49 P C 0.074 177.340 177.300 -0.057 0.000 1.215 49 P CA -0.490 62.598 63.100 -0.021 0.000 0.780 49 P CB 0.726 32.508 31.700 0.137 0.000 0.898 50 V N 3.585 123.451 119.914 -0.081 0.000 2.485 50 V HA -0.069 3.699 4.120 -0.586 0.000 0.287 50 V C 1.872 178.005 176.094 0.064 0.000 1.022 50 V CA 0.434 62.685 62.300 -0.082 0.000 1.067 50 V CB 0.633 32.355 31.823 -0.168 0.000 0.967 50 V HN 0.356 nan 8.190 nan 0.000 0.479 51 V N 5.485 125.413 119.914 0.023 0.000 2.426 51 V HA 0.080 3.849 4.120 -0.586 0.000 0.242 51 V C 0.303 176.725 176.094 0.548 0.000 1.036 51 V CA 1.203 63.577 62.300 0.124 0.000 1.044 51 V CB -0.503 31.250 31.823 -0.116 0.000 0.688 51 V HN 0.944 nan 8.190 nan 0.000 0.462 52 Y N -1.833 118.619 120.300 0.252 0.000 2.624 52 Y HA 0.786 5.000 4.550 -0.560 0.000 0.334 52 Y C -0.975 175.022 175.900 0.163 0.000 1.155 52 Y CA -1.537 56.714 58.100 0.250 0.000 1.046 52 Y CB 1.065 39.631 38.460 0.177 0.000 1.316 52 Y HN 0.014 nan 8.280 nan 0.000 0.457 53 E N 1.396 121.747 120.200 0.251 0.000 2.256 53 E HA 0.726 4.724 4.350 -0.586 0.000 0.267 53 E C -1.593 175.008 176.600 0.001 0.000 0.892 53 E CA -1.345 55.078 56.400 0.038 0.000 0.775 53 E CB 3.183 32.903 29.700 0.033 0.000 1.207 53 E HN 0.505 nan 8.360 nan 0.000 0.420 54 V N 2.593 122.419 119.914 -0.147 0.000 2.588 54 V HA 0.302 4.071 4.120 -0.586 0.000 0.304 54 V C -1.411 174.514 176.094 -0.281 0.000 1.042 54 V CA -0.865 61.385 62.300 -0.083 0.000 0.877 54 V CB 0.928 32.781 31.823 0.049 0.000 0.996 54 V HN 0.610 nan 8.190 nan 0.000 0.425 55 Y N 2.936 123.251 120.300 0.025 0.000 2.478 55 Y HA 0.717 4.906 4.550 -0.602 0.000 0.329 55 Y C 0.491 176.400 175.900 0.014 0.000 0.967 55 Y CA -0.450 57.662 58.100 0.020 0.000 1.255 55 Y CB 1.616 40.092 38.460 0.026 0.000 1.103 55 Y HN 0.712 nan 8.280 nan 0.000 0.497 56 A N 3.008 125.879 122.820 0.085 0.000 2.303 56 A HA 0.744 4.713 4.320 -0.586 0.000 0.320 56 A C -1.031 176.493 177.584 -0.100 0.000 1.192 56 A CA -0.691 51.362 52.037 0.028 0.000 0.821 56 A CB 0.690 19.742 19.000 0.086 0.000 1.188 56 A HN 0.482 nan 8.150 nan 0.000 0.492 57 V N 3.848 123.559 119.914 -0.338 0.000 2.293 57 V HA 0.322 4.091 4.120 -0.586 0.000 0.275 57 V C -0.130 175.731 176.094 -0.388 0.000 1.021 57 V CA -0.180 61.839 62.300 -0.469 0.000 0.815 57 V CB 0.517 31.785 31.823 -0.925 0.000 1.025 57 V HN 0.956 nan 8.190 nan 0.000 0.448 58 E N 3.514 123.613 120.200 -0.169 0.000 2.238 58 E HA 0.528 4.526 4.350 -0.586 0.000 0.267 58 E C -0.937 175.638 176.600 -0.041 0.000 0.887 58 E CA -0.880 55.458 56.400 -0.103 0.000 0.769 58 E CB 2.374 32.063 29.700 -0.019 0.000 1.187 58 E HN 0.513 nan 8.360 nan 0.000 0.416 59 Q N 1.065 120.849 119.800 -0.027 0.000 2.166 59 Q HA 0.269 4.257 4.340 -0.586 0.000 0.226 59 Q C -0.195 175.812 176.000 0.012 0.000 0.989 59 Q CA -0.440 55.371 55.803 0.012 0.000 0.966 59 Q CB 0.624 29.377 28.738 0.025 0.000 1.173 59 Q HN 0.483 nan 8.270 nan 0.000 0.509 60 E N 0.932 121.144 120.200 0.021 0.000 2.436 60 E HA -0.051 3.948 4.350 -0.586 0.000 0.262 60 E C -0.467 176.147 176.600 0.022 0.000 1.063 60 E CA 0.199 56.612 56.400 0.023 0.000 0.944 60 E CB 0.398 30.111 29.700 0.023 0.000 0.950 60 E HN 0.288 nan 8.360 nan 0.000 0.444 61 E N 2.335 122.552 120.200 0.028 0.000 2.053 61 E HA -0.016 3.982 4.350 -0.586 0.000 0.297 61 E C -0.517 176.097 176.600 0.022 0.000 1.173 61 E CA 0.262 56.679 56.400 0.029 0.000 1.219 61 E CB 0.059 29.784 29.700 0.041 0.000 1.103 61 E HN 0.100 nan 8.360 nan 0.000 0.476 62 K N 1.971 122.381 120.400 0.017 0.000 2.244 62 K HA 0.117 4.086 4.320 -0.586 0.000 0.260 62 K C -0.446 176.162 176.600 0.013 0.000 0.951 62 K CA -0.646 55.651 56.287 0.017 0.000 0.826 62 K CB 1.172 33.684 32.500 0.020 0.000 1.108 62 K HN 0.142 nan 8.250 nan 0.000 0.433 63 E N 2.325 122.534 120.200 0.014 0.000 2.442 63 E HA 0.073 4.072 4.350 -0.586 0.000 0.262 63 E C 0.567 177.175 176.600 0.013 0.000 1.004 63 E CA 1.400 57.807 56.400 0.013 0.000 0.928 63 E CB 0.273 29.983 29.700 0.015 0.000 0.937 63 E HN 0.789 nan 8.360 nan 0.000 0.446 64 G N 3.517 112.323 108.800 0.010 0.000 2.217 64 G HA2 -0.253 3.355 3.960 -0.586 0.000 0.246 64 G HA3 -0.253 3.355 3.960 -0.586 0.000 0.246 64 G C 0.163 175.067 174.900 0.007 0.000 0.990 64 G CA 0.244 45.351 45.100 0.012 0.000 0.627 64 G HN 0.698 nan 8.290 nan 0.000 0.522 65 D N 0.060 120.462 120.400 0.003 0.000 2.388 65 D HA 0.720 5.009 4.640 -0.586 0.000 0.254 65 D C 0.349 176.634 176.300 -0.025 0.000 1.111 65 D CA -0.279 53.720 54.000 -0.002 0.000 0.993 65 D CB 0.931 41.736 40.800 0.007 0.000 1.118 65 D HN 0.252 nan 8.370 nan 0.000 0.502 66 L N 2.080 123.284 121.223 -0.032 0.000 2.408 66 L HA 0.410 4.399 4.340 -0.586 0.000 0.268 66 L C -0.368 176.438 176.870 -0.107 0.000 0.986 66 L CA -1.022 53.776 54.840 -0.070 0.000 0.820 66 L CB 1.980 44.022 42.059 -0.028 0.000 1.303 66 L HN 0.238 nan 8.230 nan 0.000 0.411 67 N N 1.950 120.451 118.700 -0.331 0.000 2.472 67 N HA 0.718 5.107 4.740 -0.586 0.000 0.289 67 N C -1.049 174.205 175.510 -0.428 0.000 1.156 67 N CA -0.272 52.473 53.050 -0.508 0.000 0.940 67 N CB 1.928 39.818 38.487 -0.994 0.000 1.200 67 N HN 0.413 nan 8.380 nan 0.000 0.511 68 F N -1.783 117.999 119.950 -0.280 0.000 2.613 68 F HA 0.916 5.078 4.527 -0.607 0.000 0.310 68 F C -1.168 174.720 175.800 0.147 0.000 1.085 68 F CA -1.282 56.692 58.000 -0.044 0.000 0.945 68 F CB 1.326 40.321 39.000 -0.010 0.000 1.298 68 F HN 0.496 nan 8.300 nan 0.000 0.455 69 A N 1.262 124.315 122.820 0.388 0.000 2.566 69 A HA 0.695 4.663 4.320 -0.586 0.000 0.297 69 A C -0.788 176.923 177.584 0.212 0.000 1.059 69 A CA -0.388 51.814 52.037 0.275 0.000 0.691 69 A CB 1.113 20.305 19.000 0.319 0.000 1.282 69 A HN 1.233 nan 8.150 nan 0.000 0.401 70 T N -0.237 114.413 114.554 0.160 0.000 2.875 70 T HA 0.722 4.720 4.350 -0.586 0.000 0.284 70 T C -0.031 174.621 174.700 -0.079 0.000 0.995 70 T CA -0.391 61.713 62.100 0.005 0.000 1.060 70 T CB 1.290 70.178 68.868 0.033 0.000 0.967 70 T HN 0.579 nan 8.240 nan 0.000 0.476 71 T N 2.174 116.435 114.554 -0.488 0.000 2.797 71 T HA 0.502 4.501 4.350 -0.586 0.000 0.279 71 T C -0.275 174.116 174.700 -0.514 0.000 0.991 71 T CA -0.656 61.145 62.100 -0.500 0.000 0.979 71 T CB 1.313 69.730 68.868 -0.752 0.000 0.943 71 T HN 0.595 nan 8.240 nan 0.000 0.444 72 V N 4.699 124.495 119.914 -0.196 0.000 2.304 72 V HA 0.326 4.095 4.120 -0.586 0.000 0.269 72 V C -0.332 175.631 176.094 -0.219 0.000 1.036 72 V CA -0.774 61.376 62.300 -0.250 0.000 0.840 72 V CB 0.695 32.407 31.823 -0.186 0.000 1.036 72 V HN 0.616 nan 8.190 nan 0.000 0.466 73 L N 6.865 128.019 121.223 -0.115 0.000 2.257 73 L HA 0.534 4.523 4.340 -0.586 0.000 0.290 73 L C -0.526 176.421 176.870 0.128 0.000 1.044 73 L CA -0.175 54.767 54.840 0.170 0.000 0.810 73 L CB 0.381 42.667 42.059 0.379 0.000 1.193 73 L HN 0.488 nan 8.230 nan 0.000 0.425 74 Y N 6.392 126.930 120.300 0.397 0.000 2.326 74 Y HA 0.366 4.576 4.550 -0.566 0.000 0.333 74 Y C -1.767 174.330 175.900 0.328 0.000 1.240 74 Y CA -1.766 56.540 58.100 0.343 0.000 1.365 74 Y CB 0.065 38.722 38.460 0.329 0.000 1.289 74 Y HN 0.550 nan 8.280 nan 0.000 0.548 75 P HA 0.349 nan 4.420 nan 0.000 0.275 75 P C -0.205 176.891 177.300 -0.341 0.000 1.227 75 P CA 0.065 63.204 63.100 0.065 0.000 0.781 75 P CB 1.346 33.091 31.700 0.075 0.000 0.906 76 G N 1.336 109.748 108.800 -0.647 0.000 2.325 76 G HA2 0.379 3.987 3.960 -0.586 0.000 0.297 76 G HA3 0.379 3.987 3.960 -0.586 0.000 0.297 76 G C -2.028 172.368 174.900 -0.840 0.000 1.448 76 G CA -0.743 43.581 45.100 -1.295 0.000 0.838 76 G HN 0.416 nan 8.290 nan 0.000 0.579 77 K N -0.532 119.552 120.400 -0.526 0.000 2.464 77 K HA 0.633 4.602 4.320 -0.586 0.000 0.253 77 K C -1.082 175.486 176.600 -0.055 0.000 0.933 77 K CA -0.858 55.317 56.287 -0.187 0.000 0.801 77 K CB 3.138 35.484 32.500 -0.257 0.000 1.271 77 K HN 0.294 nan 8.250 nan 0.000 0.430 78 V N 3.260 123.132 119.914 -0.069 0.000 2.294 78 V HA 0.336 4.105 4.120 -0.586 0.000 0.272 78 V C 0.890 176.962 176.094 -0.037 0.000 1.027 78 V CA 0.390 62.605 62.300 -0.141 0.000 0.823 78 V CB 0.037 31.549 31.823 -0.519 0.000 1.030 78 V HN 1.136 nan 8.190 nan 0.000 0.457 79 G N 5.792 114.572 108.800 -0.034 0.000 2.602 79 G HA2 -0.329 3.280 3.960 -0.586 0.000 0.310 79 G HA3 -0.329 3.280 3.960 -0.586 0.000 0.310 79 G C 0.832 175.685 174.900 -0.078 0.000 1.183 79 G CA 0.795 45.879 45.100 -0.026 0.000 0.979 79 G HN 0.597 nan 8.290 nan 0.000 0.545 80 K N 1.350 121.707 120.400 -0.072 0.000 2.367 80 K HA 0.221 4.190 4.320 -0.586 0.000 0.194 80 K C 0.855 177.305 176.600 -0.250 0.000 1.027 80 K CA 0.248 56.441 56.287 -0.157 0.000 1.075 80 K CB 0.571 33.013 32.500 -0.098 0.000 0.845 80 K HN 0.510 nan 8.250 nan 0.000 0.529 81 E N 1.036 121.182 120.200 -0.090 0.000 2.167 81 E HA 0.140 4.139 4.350 -0.586 0.000 0.284 81 E C -0.899 175.742 176.600 0.068 0.000 1.016 81 E CA -0.553 55.877 56.400 0.050 0.000 0.817 81 E CB 0.512 30.410 29.700 0.330 0.000 1.080 81 E HN -0.087 nan 8.360 nan 0.000 0.397 82 F N 3.138 123.222 119.950 0.223 0.000 2.553 82 F HA 0.023 4.202 4.527 -0.579 0.000 0.356 82 F C 0.801 176.847 175.800 0.410 0.000 1.142 82 F CA -0.307 57.831 58.000 0.230 0.000 1.322 82 F CB 0.280 39.380 39.000 0.167 0.000 1.126 82 F HN 0.431 nan 8.300 nan 0.000 0.599 83 F N 3.248 123.391 119.950 0.321 0.000 2.629 83 F HA 0.069 4.240 4.527 -0.594 0.000 0.377 83 F C 0.182 176.175 175.800 0.321 0.000 1.101 83 F CA -0.534 57.616 58.000 0.250 0.000 1.301 83 F CB -0.740 38.414 39.000 0.257 0.000 1.062 83 F HN 0.255 nan 8.300 nan 0.000 0.583 84 F N -1.037 119.233 119.950 0.534 0.000 2.692 84 F HA 0.689 4.858 4.527 -0.596 0.000 0.320 84 F C -0.381 175.477 175.800 0.097 0.000 1.123 84 F CA -1.858 56.293 58.000 0.250 0.000 0.961 84 F CB 0.133 39.202 39.000 0.114 0.000 1.383 84 F HN 0.337 nan 8.300 nan 0.000 0.483 85 T N -1.848 112.844 114.554 0.230 0.000 2.849 85 T HA 0.327 4.325 4.350 -0.586 0.000 0.284 85 T C 0.686 175.513 174.700 0.212 0.000 1.004 85 T CA -0.620 61.369 62.100 -0.185 0.000 1.021 85 T CB 1.349 70.000 68.868 -0.362 0.000 1.013 85 T HN 0.765 nan 8.240 nan 0.000 0.527 86 K N 0.947 121.505 120.400 0.263 0.000 2.063 86 K HA 0.171 4.140 4.320 -0.586 0.000 0.208 86 K C 1.148 177.985 176.600 0.395 0.000 1.048 86 K CA 1.130 57.548 56.287 0.219 0.000 0.928 86 K CB -0.798 31.799 32.500 0.162 0.000 0.713 86 K HN 1.110 nan 8.250 nan 0.000 0.442 87 G N 1.863 110.878 108.800 0.358 0.000 2.785 87 G HA2 -0.133 3.476 3.960 -0.586 0.000 0.686 87 G HA3 -0.133 3.476 3.960 -0.586 0.000 0.686 87 G C -1.049 173.931 174.900 0.133 0.000 1.155 87 G CA -0.335 44.862 45.100 0.162 0.000 0.760 87 G HN 0.490 nan 8.290 nan 0.000 0.624 88 H N -0.036 118.844 119.070 -0.317 0.000 3.037 88 H HA 0.693 4.890 4.556 -0.598 0.000 0.355 88 H C -1.234 173.722 175.328 -0.620 0.000 1.263 88 H CA -1.252 54.509 56.048 -0.478 0.000 1.129 88 H CB 0.962 30.276 29.762 -0.747 0.000 1.861 88 H HN 0.419 nan 8.280 nan 0.000 0.546 89 F N 0.661 120.494 119.950 -0.195 0.000 2.370 89 F HA 0.268 4.449 4.527 -0.576 0.000 0.324 89 F C 1.163 176.943 175.800 -0.033 0.000 1.116 89 F CA -0.237 57.666 58.000 -0.163 0.000 1.123 89 F CB 0.692 39.649 39.000 -0.073 0.000 1.238 89 F HN 0.480 nan 8.300 nan 0.000 0.536 90 H N 0.337 119.573 119.070 0.276 0.000 2.652 90 H HA 0.292 4.489 4.556 -0.599 0.000 0.349 90 H C 0.764 176.147 175.328 0.091 0.000 1.099 90 H CA -0.072 56.059 56.048 0.139 0.000 1.417 90 H CB 1.197 31.022 29.762 0.105 0.000 1.457 90 H HN 0.809 nan 8.280 nan 0.000 0.568 91 A N 3.773 126.701 122.820 0.181 0.000 1.883 91 A HA -0.150 3.819 4.320 -0.586 0.000 0.217 91 A C 0.814 178.442 177.584 0.073 0.000 1.186 91 A CA 1.178 53.280 52.037 0.108 0.000 0.624 91 A CB -0.190 18.866 19.000 0.093 0.000 0.822 91 A HN 0.651 nan 8.150 nan 0.000 0.444 92 K N 0.677 121.117 120.400 0.067 0.000 2.250 92 K HA 0.395 4.364 4.320 -0.586 0.000 0.285 92 K C 0.303 176.916 176.600 0.022 0.000 1.097 92 K CA -0.285 56.019 56.287 0.028 0.000 0.913 92 K CB 0.817 33.325 32.500 0.013 0.000 1.179 92 K HN 0.342 nan 8.250 nan 0.000 0.462 93 L N 1.832 123.029 121.223 -0.044 0.000 2.079 93 L HA -0.234 3.755 4.340 -0.586 0.000 0.210 93 L C 1.702 178.327 176.870 -0.407 0.000 1.081 93 L CA 1.377 56.135 54.840 -0.137 0.000 0.752 93 L CB -0.236 41.731 42.059 -0.152 0.000 0.896 93 L HN 0.682 nan 8.230 nan 0.000 0.433 94 D N -1.101 118.996 120.400 -0.505 0.000 2.324 94 D HA -0.083 4.206 4.640 -0.586 0.000 0.235 94 D C 0.632 176.841 176.300 -0.152 0.000 1.095 94 D CA -0.003 53.660 54.000 -0.561 0.000 0.871 94 D CB -0.130 40.439 40.800 -0.386 0.000 0.906 94 D HN -0.045 nan 8.370 nan 0.000 0.522 95 R N 0.712 121.199 120.500 -0.022 0.000 2.234 95 R HA 0.645 4.634 4.340 -0.586 0.000 0.324 95 R C 0.156 176.562 176.300 0.177 0.000 1.054 95 R CA -0.299 55.838 56.100 0.061 0.000 0.912 95 R CB 0.825 31.127 30.300 0.003 0.000 1.030 95 R HN 0.198 nan 8.270 nan 0.000 0.455 96 A N 2.445 125.320 122.820 0.092 0.000 2.250 96 A HA 0.600 4.569 4.320 -0.586 0.000 0.283 96 A C -0.472 177.160 177.584 0.080 0.000 1.206 96 A CA -0.144 51.917 52.037 0.039 0.000 0.840 96 A CB 0.528 19.526 19.000 -0.003 0.000 1.220 96 A HN 0.687 nan 8.150 nan 0.000 0.505 97 E N -1.894 118.301 120.200 -0.008 0.000 2.388 97 E HA 0.531 4.530 4.350 -0.586 0.000 0.280 97 E C -2.210 174.428 176.600 0.063 0.000 1.019 97 E CA -0.513 55.940 56.400 0.088 0.000 0.806 97 E CB 2.094 31.884 29.700 0.152 0.000 1.246 97 E HN 0.435 nan 8.360 nan 0.000 0.443 98 V N 3.467 123.463 119.914 0.137 0.000 2.531 98 V HA 0.440 4.209 4.120 -0.586 0.000 0.301 98 V C -1.347 174.845 176.094 0.163 0.000 1.034 98 V CA -0.614 61.775 62.300 0.149 0.000 0.865 98 V CB 1.217 33.112 31.823 0.120 0.000 0.995 98 V HN 0.596 nan 8.190 nan 0.000 0.424 99 Y N 3.143 123.412 120.300 -0.052 0.000 2.360 99 Y HA 0.656 4.635 4.550 -0.951 0.000 0.337 99 Y C 0.073 175.942 175.900 -0.053 0.000 1.039 99 Y CA -0.882 57.180 58.100 -0.064 0.000 1.109 99 Y CB 2.212 40.533 38.460 -0.230 0.000 1.201 99 Y HN 0.347 nan 8.280 nan 0.000 0.458 100 V N 3.535 123.504 119.914 0.092 0.000 2.325 100 V HA 0.568 4.337 4.120 -0.586 0.000 0.280 100 V C -0.067 176.027 176.094 0.000 0.000 1.016 100 V CA -1.248 61.059 62.300 0.012 0.000 0.818 100 V CB 0.861 32.652 31.823 -0.053 0.000 1.019 100 V HN 0.901 nan 8.190 nan 0.000 0.434 101 A N 4.908 127.733 122.820 0.008 0.000 2.450 101 A HA 0.642 4.610 4.320 -0.586 0.000 0.255 101 A C 0.719 178.260 177.584 -0.071 0.000 1.096 101 A CA 0.044 52.084 52.037 0.004 0.000 0.778 101 A CB 0.363 19.420 19.000 0.096 0.000 1.031 101 A HN 0.888 nan 8.150 nan 0.000 0.494 102 L N 1.021 122.170 121.223 -0.124 0.000 2.547 102 L HA 0.352 4.341 4.340 -0.586 0.000 0.218 102 L C 0.963 177.800 176.870 -0.055 0.000 1.048 102 L CA 0.596 55.320 54.840 -0.193 0.000 0.859 102 L CB 0.120 41.969 42.059 -0.350 0.000 1.128 102 L HN 0.710 nan 8.230 nan 0.000 0.483 103 K N -0.729 119.662 120.400 -0.015 0.000 2.551 103 K HA 0.511 4.480 4.320 -0.586 0.000 0.269 103 K C -0.622 176.078 176.600 0.165 0.000 0.949 103 K CA 0.072 56.396 56.287 0.061 0.000 0.849 103 K CB 2.365 34.891 32.500 0.042 0.000 1.411 103 K HN 0.062 nan 8.250 nan 0.000 0.432 104 G N 2.004 110.912 108.800 0.181 0.000 2.725 104 G HA2 -0.214 3.395 3.960 -0.586 0.000 0.220 104 G HA3 -0.214 3.395 3.960 -0.586 0.000 0.220 104 G C -1.342 173.709 174.900 0.251 0.000 1.357 104 G CA -0.234 45.009 45.100 0.238 0.000 0.866 104 G HN 0.574 nan 8.290 nan 0.000 0.548 105 K N -0.009 120.462 120.400 0.120 0.000 2.463 105 K HA 0.678 4.647 4.320 -0.586 0.000 0.255 105 K C 0.528 176.826 176.600 -0.504 0.000 0.942 105 K CA 0.151 56.380 56.287 -0.096 0.000 0.814 105 K CB 1.125 33.575 32.500 -0.083 0.000 1.122 105 K HN 1.497 nan 8.250 nan 0.000 0.425 106 G N 1.388 109.637 108.800 -0.918 0.000 2.933 106 G HA2 0.772 4.381 3.960 -0.586 0.000 0.203 106 G HA3 0.772 4.381 3.960 -0.586 0.000 0.203 106 G C -0.730 173.726 174.900 -0.740 0.000 1.170 106 G CA -0.361 43.975 45.100 -1.272 0.000 0.880 106 G HN 0.851 nan 8.290 nan 0.000 0.573 107 G N -1.318 107.047 108.800 -0.725 0.000 2.349 107 G HA2 0.546 4.155 3.960 -0.586 0.000 0.294 107 G HA3 0.546 4.155 3.960 -0.586 0.000 0.294 107 G C -1.646 172.827 174.900 -0.711 0.000 1.380 107 G CA -0.262 44.265 45.100 -0.956 0.000 0.811 107 G HN 0.820 nan 8.290 nan 0.000 0.519 108 M N 0.801 119.872 119.600 -0.882 0.000 2.321 108 M HA 0.679 4.807 4.480 -0.586 0.000 0.315 108 M C -1.358 174.719 176.300 -0.371 0.000 1.052 108 M CA -0.846 54.130 55.300 -0.540 0.000 0.936 108 M CB 1.683 33.918 32.600 -0.608 0.000 1.639 108 M HN 0.406 nan 8.290 nan 0.000 0.433 109 L N 5.631 126.729 121.223 -0.208 0.000 2.289 109 L HA 0.545 4.533 4.340 -0.586 0.000 0.285 109 L C -1.290 175.491 176.870 -0.148 0.000 1.049 109 L CA -0.640 54.109 54.840 -0.152 0.000 0.804 109 L CB 1.344 43.144 42.059 -0.432 0.000 1.195 109 L HN 0.651 nan 8.230 nan 0.000 0.428 110 L N 3.532 124.799 121.223 0.073 0.000 2.354 110 L HA 0.651 4.639 4.340 -0.586 0.000 0.264 110 L C -0.537 176.630 176.870 0.496 0.000 1.008 110 L CA -0.307 54.692 54.840 0.265 0.000 0.819 110 L CB 1.978 44.055 42.059 0.029 0.000 1.339 110 L HN 0.514 nan 8.230 nan 0.000 0.420 111 Q N 0.273 120.362 119.800 0.482 0.000 2.327 111 Q HA 0.480 4.468 4.340 -0.586 0.000 0.265 111 Q C -1.173 174.761 176.000 -0.109 0.000 0.993 111 Q CA -0.621 55.265 55.803 0.138 0.000 0.885 111 Q CB 2.112 30.710 28.738 -0.233 0.000 1.379 111 Q HN 0.784 nan 8.270 nan 0.000 0.408 112 T N 0.313 114.634 114.554 -0.388 0.000 2.849 112 T HA 0.362 4.360 4.350 -0.586 0.000 0.284 112 T C -1.911 172.783 174.700 -0.009 0.000 1.004 112 T CA -1.334 60.501 62.100 -0.443 0.000 1.021 112 T CB 0.745 69.192 68.868 -0.702 0.000 1.013 112 T HN 0.441 nan 8.240 nan 0.000 0.527 113 P HA -0.078 nan 4.420 nan 0.000 0.221 113 P C 0.789 178.083 177.300 -0.011 0.000 1.141 113 P CA 0.985 64.066 63.100 -0.032 0.000 0.794 113 P CB 0.013 31.587 31.700 -0.210 0.000 0.764 114 E N -2.170 118.006 120.200 -0.039 0.000 2.474 114 E HA 0.236 4.235 4.350 -0.586 0.000 0.194 114 E C 1.475 178.130 176.600 0.092 0.000 1.041 114 E CA 0.657 57.055 56.400 -0.002 0.000 0.874 114 E CB -0.541 29.130 29.700 -0.048 0.000 0.914 114 E HN 0.149 nan 8.360 nan 0.000 0.498 115 G N 0.670 109.526 108.800 0.094 0.000 2.157 115 G HA2 -0.214 3.395 3.960 -0.586 0.000 0.239 115 G HA3 -0.214 3.395 3.960 -0.586 0.000 0.239 115 G C -0.484 174.390 174.900 -0.043 0.000 0.982 115 G CA -0.095 45.096 45.100 0.151 0.000 0.650 115 G HN 0.222 nan 8.290 nan 0.000 0.527 116 D N 1.455 121.834 120.400 -0.035 0.000 2.348 116 D HA 0.560 4.849 4.640 -0.586 0.000 0.253 116 D C 0.653 176.982 176.300 0.049 0.000 1.161 116 D CA 1.023 55.015 54.000 -0.012 0.000 0.876 116 D CB 1.565 42.369 40.800 0.006 0.000 1.160 116 D HN 0.606 nan 8.370 nan 0.000 0.459 117 A N 2.674 125.532 122.820 0.063 0.000 2.313 117 A HA 0.723 4.692 4.320 -0.586 0.000 0.323 117 A C -0.223 177.473 177.584 0.187 0.000 1.133 117 A CA -0.561 51.564 52.037 0.147 0.000 0.847 117 A CB 1.647 20.669 19.000 0.037 0.000 1.308 117 A HN 0.396 nan 8.150 nan 0.000 0.475 118 K N -0.212 120.294 120.400 0.177 0.000 2.546 118 K HA 0.414 4.383 4.320 -0.586 0.000 0.264 118 K C -2.079 174.587 176.600 0.110 0.000 0.937 118 K CA -0.341 56.002 56.287 0.092 0.000 0.833 118 K CB 1.549 34.016 32.500 -0.056 0.000 1.378 118 K HN 0.784 nan 8.250 nan 0.000 0.432 119 W N 6.954 128.187 121.300 -0.112 0.000 2.538 119 W HA 0.487 4.808 4.660 -0.565 0.000 0.322 119 W C -1.584 174.845 176.519 -0.149 0.000 1.028 119 W CA -0.806 56.456 57.345 -0.138 0.000 1.228 119 W CB 0.840 30.233 29.460 -0.111 0.000 1.356 119 W HN 0.304 nan 8.180 nan 0.000 0.452 120 I N 4.992 125.068 120.570 -0.823 0.000 2.389 120 I HA 0.140 3.959 4.170 -0.586 0.000 0.288 120 I C 0.572 175.994 176.117 -1.158 0.000 0.999 120 I CA -0.650 60.190 61.300 -0.767 0.000 1.129 120 I CB 1.191 38.873 38.000 -0.531 0.000 1.288 120 I HN 0.225 nan 8.210 nan 0.000 0.444 121 S N 7.353 122.539 115.700 -0.856 0.000 2.562 121 S HA 0.481 4.600 4.470 -0.586 0.000 0.281 121 S C 0.086 174.439 174.600 -0.413 0.000 1.333 121 S CA -0.183 57.650 58.200 -0.612 0.000 1.052 121 S CB 0.518 63.578 63.200 -0.234 0.000 0.884 121 S HN 0.446 nan 8.310 nan 0.000 0.506 122 M N 2.796 122.195 119.600 -0.334 0.000 2.259 122 M HA 0.438 4.566 4.480 -0.586 0.000 0.304 122 M C -0.414 175.881 176.300 -0.009 0.000 1.019 122 M CA -0.242 54.984 55.300 -0.123 0.000 0.922 122 M CB 2.105 34.723 32.600 0.030 0.000 1.600 122 M HN 0.595 nan 8.290 nan 0.000 0.433 123 E N 2.313 122.535 120.200 0.035 0.000 2.423 123 E HA 0.547 4.546 4.350 -0.586 0.000 0.269 123 E C -2.608 174.042 176.600 0.084 0.000 0.948 123 E CA -2.199 54.245 56.400 0.074 0.000 0.802 123 E CB 2.118 31.830 29.700 0.021 0.000 1.339 123 E HN 0.268 nan 8.360 nan 0.000 0.445 124 P HA -0.023 nan 4.420 nan 0.000 0.262 124 P C 0.352 177.665 177.300 0.022 0.000 1.182 124 P CA 1.367 64.495 63.100 0.047 0.000 0.761 124 P CB 0.281 32.011 31.700 0.050 0.000 0.795 125 G N 1.795 110.595 108.800 0.000 0.000 2.217 125 G HA2 -0.218 3.391 3.960 -0.586 0.000 0.246 125 G HA3 -0.218 3.391 3.960 -0.586 0.000 0.246 125 G C 0.278 175.171 174.900 -0.011 0.000 0.990 125 G CA -0.052 45.046 45.100 -0.005 0.000 0.627 125 G HN 0.572 nan 8.290 nan 0.000 0.522 126 T N 1.849 116.398 114.554 -0.008 0.000 2.752 126 T HA 0.467 4.466 4.350 -0.586 0.000 0.295 126 T C 0.438 175.124 174.700 -0.024 0.000 0.923 126 T CA 0.040 62.124 62.100 -0.026 0.000 1.112 126 T CB 1.878 70.722 68.868 -0.040 0.000 0.884 126 T HN 0.411 nan 8.240 nan 0.000 0.525 127 V N 5.354 125.253 119.914 -0.025 0.000 2.407 127 V HA 0.314 4.083 4.120 -0.586 0.000 0.278 127 V C 0.231 176.311 176.094 -0.023 0.000 1.037 127 V CA -0.652 61.643 62.300 -0.009 0.000 0.900 127 V CB 1.437 33.261 31.823 0.002 0.000 0.983 127 V HN 0.629 nan 8.190 nan 0.000 0.459 128 V N 5.490 125.391 119.914 -0.022 0.000 2.398 128 V HA 0.322 4.091 4.120 -0.586 0.000 0.286 128 V C -0.671 175.415 176.094 -0.013 0.000 1.026 128 V CA -0.801 61.447 62.300 -0.087 0.000 0.868 128 V CB 1.511 33.188 31.823 -0.244 0.000 0.982 128 V HN 0.787 nan 8.190 nan 0.000 0.443 129 Y N 4.990 125.203 120.300 -0.145 0.000 2.404 129 Y HA 0.542 4.742 4.550 -0.584 0.000 0.344 129 Y C -0.146 175.634 175.900 -0.199 0.000 0.970 129 Y CA -0.495 57.532 58.100 -0.122 0.000 1.180 129 Y CB 1.258 39.656 38.460 -0.102 0.000 1.138 129 Y HN 0.423 nan 8.280 nan 0.000 0.510 130 V N 9.970 129.498 119.914 -0.644 0.000 2.334 130 V HA 0.276 4.045 4.120 -0.586 0.000 0.267 130 V C -2.103 173.506 176.094 -0.809 0.000 1.040 130 V CA -1.828 60.080 62.300 -0.654 0.000 0.866 130 V CB 0.258 31.752 31.823 -0.549 0.000 1.019 130 V HN 0.712 nan 8.190 nan 0.000 0.468 131 P HA 0.323 nan 4.420 nan 0.000 0.276 131 P C -2.694 174.655 177.300 0.081 0.000 1.261 131 P CA -1.997 60.857 63.100 -0.410 0.000 0.800 131 P CB -0.176 31.528 31.700 0.006 0.000 1.066 132 P HA -0.066 nan 4.420 nan 0.000 0.265 132 P C -0.540 176.964 177.300 0.340 0.000 1.187 132 P CA 0.915 64.102 63.100 0.144 0.000 0.766 132 P CB -0.272 31.515 31.700 0.145 0.000 0.820 133 Y N -2.135 118.275 120.300 0.184 0.000 4.884 133 Y HA -0.198 4.001 4.550 -0.585 0.000 0.276 133 Y C 0.027 176.003 175.900 0.126 0.000 0.915 133 Y CA 0.646 58.811 58.100 0.109 0.000 1.768 133 Y CB -2.605 35.828 38.460 -0.044 0.000 1.172 133 Y HN 0.384 nan 8.280 nan 0.000 0.470 134 W N 1.862 123.263 121.300 0.168 0.000 2.331 134 W HA 0.695 5.006 4.660 -0.582 0.000 0.306 134 W C 0.547 177.004 176.519 -0.103 0.000 1.162 134 W CA -0.185 57.189 57.345 0.048 0.000 1.232 134 W CB 0.639 30.077 29.460 -0.038 0.000 1.235 134 W HN 0.210 nan 8.180 nan 0.000 0.479 135 A N 4.651 127.264 122.820 -0.344 0.000 2.425 135 A HA 0.418 4.386 4.320 -0.586 0.000 0.242 135 A C -0.225 177.263 177.584 -0.160 0.000 1.077 135 A CA 0.041 51.577 52.037 -0.835 0.000 0.781 135 A CB 0.085 18.057 19.000 -1.714 0.000 1.020 135 A HN 0.701 nan 8.150 nan 0.000 0.494 136 H N 0.055 118.947 119.070 -0.297 0.000 3.029 136 H HA 0.695 4.890 4.556 -0.602 0.000 0.358 136 H C -1.008 174.151 175.328 -0.282 0.000 1.129 136 H CA -0.827 55.069 56.048 -0.253 0.000 1.230 136 H CB 0.985 30.510 29.762 -0.395 0.000 1.827 136 H HN 0.830 nan 8.280 nan 0.000 0.530 137 R N 2.025 122.320 120.500 -0.342 0.000 2.621 137 R HA 0.418 4.407 4.340 -0.586 0.000 0.284 137 R C -1.134 174.988 176.300 -0.297 0.000 0.998 137 R CA -0.425 55.436 56.100 -0.399 0.000 0.895 137 R CB 1.945 31.727 30.300 -0.864 0.000 1.195 137 R HN 0.865 nan 8.270 nan 0.000 0.450 138 T N 0.092 114.581 114.554 -0.108 0.000 2.929 138 T HA 0.629 4.628 4.350 -0.586 0.000 0.284 138 T C -0.302 174.510 174.700 0.186 0.000 1.014 138 T CA -0.683 61.422 62.100 0.009 0.000 1.051 138 T CB 1.827 70.760 68.868 0.109 0.000 1.028 138 T HN 0.233 nan 8.240 nan 0.000 0.485 139 V N 2.150 122.184 119.914 0.200 0.000 2.760 139 V HA 0.494 4.263 4.120 -0.586 0.000 0.309 139 V C -0.638 175.488 176.094 0.053 0.000 1.077 139 V CA -1.069 61.390 62.300 0.265 0.000 0.910 139 V CB 2.029 34.050 31.823 0.330 0.000 1.008 139 V HN 0.990 nan 8.190 nan 0.000 0.424 140 N N 3.853 122.641 118.700 0.146 0.000 2.527 140 N HA 0.315 4.703 4.740 -0.586 0.000 0.236 140 N C 0.512 175.880 175.510 -0.235 0.000 0.999 140 N CA -0.554 52.475 53.050 -0.035 0.000 0.935 140 N CB 0.977 39.604 38.487 0.233 0.000 1.132 140 N HN 0.779 nan 8.380 nan 0.000 0.511 141 I N 0.228 120.476 120.570 -0.537 0.000 3.735 141 I HA 0.441 4.259 4.170 -0.586 0.000 0.310 141 I C 0.815 176.571 176.117 -0.603 0.000 1.270 141 I CA -0.447 60.178 61.300 -1.124 0.000 1.207 141 I CB 0.059 37.527 38.000 -0.886 0.000 1.013 141 I HN 0.238 nan 8.210 nan 0.000 0.452 142 G N 1.517 110.165 108.800 -0.253 0.000 2.938 142 G HA2 0.286 3.895 3.960 -0.586 0.000 0.258 142 G HA3 0.286 3.895 3.960 -0.586 0.000 0.258 142 G C -0.239 174.673 174.900 0.020 0.000 1.356 142 G CA 0.252 45.306 45.100 -0.076 0.000 1.052 142 G HN 0.346 nan 8.290 nan 0.000 0.550 143 D N -1.600 118.824 120.400 0.039 0.000 2.395 143 D HA 0.090 4.378 4.640 -0.586 0.000 0.213 143 D C 0.402 176.743 176.300 0.068 0.000 1.110 143 D CA -0.030 54.001 54.000 0.052 0.000 0.835 143 D CB 0.145 40.971 40.800 0.044 0.000 0.965 143 D HN 0.664 nan 8.370 nan 0.000 0.505 144 E N -0.791 119.460 120.200 0.086 0.000 2.446 144 E HA 0.531 4.529 4.350 -0.586 0.000 0.276 144 E C -3.098 173.580 176.600 0.129 0.000 0.969 144 E CA -2.582 53.882 56.400 0.107 0.000 0.800 144 E CB 0.986 30.740 29.700 0.090 0.000 1.341 144 E HN -0.283 nan 8.360 nan 0.000 0.460 145 P HA -0.050 nan 4.420 nan 0.000 0.262 145 P C -1.234 176.142 177.300 0.127 0.000 1.182 145 P CA 0.206 63.326 63.100 0.033 0.000 0.761 145 P CB 0.018 31.656 31.700 -0.103 0.000 0.795 146 F N 5.815 125.766 119.950 0.000 0.000 2.371 146 F HA 0.449 4.697 4.527 -0.465 0.000 0.363 146 F C -0.513 175.310 175.800 0.037 0.000 1.122 146 F CA -0.898 57.140 58.000 0.064 0.000 1.129 146 F CB -0.080 39.000 39.000 0.133 0.000 1.173 146 F HN 0.142 nan 8.300 nan 0.000 0.489 147 I N 8.553 128.932 120.570 -0.318 0.000 2.406 147 I HA 0.422 4.240 4.170 -0.586 0.000 0.290 147 I C -0.916 174.950 176.117 -0.419 0.000 0.999 147 I CA -0.751 60.313 61.300 -0.394 0.000 1.124 147 I CB 1.272 39.153 38.000 -0.198 0.000 1.289 147 I HN 0.542 nan 8.210 nan 0.000 0.441 148 F N 5.308 125.023 119.950 -0.392 0.000 2.664 148 F HA 0.786 5.455 4.527 0.237 0.000 0.317 148 F C -1.723 173.961 175.800 -0.192 0.000 1.108 148 F CA -1.362 56.446 58.000 -0.320 0.000 0.957 148 F CB 1.380 40.181 39.000 -0.332 0.000 1.365 148 F HN 0.215 nan 8.300 nan 0.000 0.475 149 L N 2.358 123.644 121.223 0.104 0.000 2.333 149 L HA 0.909 4.897 4.340 -0.586 0.000 0.280 149 L C -0.958 175.954 176.870 0.070 0.000 1.004 149 L CA -0.739 54.138 54.840 0.060 0.000 0.820 149 L CB 1.318 43.370 42.059 -0.012 0.000 1.247 149 L HN 1.000 nan 8.230 nan 0.000 0.416 150 A N 5.614 128.463 122.820 0.048 0.000 2.318 150 A HA 0.826 4.794 4.320 -0.586 0.000 0.324 150 A C -1.044 176.675 177.584 0.225 0.000 1.170 150 A CA -0.405 51.560 52.037 -0.121 0.000 0.810 150 A CB 0.619 19.344 19.000 -0.459 0.000 1.198 150 A HN 0.599 nan 8.150 nan 0.000 0.484 151 I N 2.974 123.659 120.570 0.192 0.000 2.389 151 I HA 0.522 4.340 4.170 -0.586 0.000 0.288 151 I C -0.889 175.384 176.117 0.259 0.000 0.999 151 I CA -0.277 61.150 61.300 0.211 0.000 1.129 151 I CB 1.347 39.402 38.000 0.093 0.000 1.288 151 I HN 0.598 nan 8.210 nan 0.000 0.444 152 Y N 4.214 124.535 120.300 0.036 0.000 2.534 152 Y HA 0.784 4.979 4.550 -0.591 0.000 0.345 152 Y C -3.101 172.776 175.900 -0.038 0.000 1.031 152 Y CA -3.956 54.129 58.100 -0.026 0.000 1.022 152 Y CB 0.638 39.057 38.460 -0.069 0.000 1.292 152 Y HN 0.319 nan 8.280 nan 0.000 0.459 153 P HA 0.043 nan 4.420 nan 0.000 0.261 153 P C 0.401 177.664 177.300 -0.061 0.000 1.173 153 P CA 0.986 64.065 63.100 -0.036 0.000 0.760 153 P CB 0.949 32.636 31.700 -0.022 0.000 0.783 154 A N 3.743 126.516 122.820 -0.079 0.000 2.178 154 A HA -0.155 3.814 4.320 -0.586 0.000 0.218 154 A C 1.283 178.865 177.584 -0.003 0.000 1.157 154 A CA 1.651 53.648 52.037 -0.066 0.000 0.689 154 A CB -0.780 18.188 19.000 -0.053 0.000 0.787 154 A HN 0.616 nan 8.150 nan 0.000 0.465 155 D N -1.414 118.985 120.400 -0.001 0.000 2.424 155 D HA 0.405 4.693 4.640 -0.586 0.000 0.220 155 D C 1.198 177.499 176.300 0.002 0.000 1.150 155 D CA 0.569 54.576 54.000 0.013 0.000 0.831 155 D CB -0.247 40.560 40.800 0.012 0.000 0.981 155 D HN 0.207 nan 8.370 nan 0.000 0.500 156 A N 0.874 123.675 122.820 -0.031 0.000 1.898 156 A HA 0.384 4.353 4.320 -0.586 0.000 0.216 156 A C 1.669 179.213 177.584 -0.067 0.000 1.181 156 A CA 1.322 53.285 52.037 -0.123 0.000 0.620 156 A CB -1.117 17.639 19.000 -0.407 0.000 0.819 156 A HN 0.720 nan 8.150 nan 0.000 0.442 157 G N -1.990 106.787 108.800 -0.037 0.000 2.752 157 G HA2 -0.099 3.509 3.960 -0.586 0.000 0.234 157 G HA3 -0.099 3.509 3.960 -0.586 0.000 0.234 157 G C -0.461 174.355 174.900 -0.139 0.000 1.367 157 G CA 0.167 45.284 45.100 0.029 0.000 0.879 157 G HN 1.144 nan 8.290 nan 0.000 0.563 158 H N -0.378 118.716 119.070 0.040 0.000 3.096 158 H HA 0.518 4.716 4.556 -0.597 0.000 0.335 158 H C -1.202 174.074 175.328 -0.087 0.000 0.990 158 H CA -0.093 55.869 56.048 -0.144 0.000 1.393 158 H CB 1.862 31.504 29.762 -0.199 0.000 1.742 158 H HN 0.659 nan 8.280 nan 0.000 0.501 159 D N 2.420 122.827 120.400 0.012 0.000 2.441 159 D HA 0.155 4.444 4.640 -0.586 0.000 0.231 159 D C -0.364 175.972 176.300 0.059 0.000 1.073 159 D CA -0.341 53.719 54.000 0.099 0.000 0.850 159 D CB 0.594 41.487 40.800 0.155 0.000 1.062 159 D HN 0.481 nan 8.370 nan 0.000 0.524 160 Y N 1.870 122.311 120.300 0.236 0.000 2.478 160 Y HA 0.244 4.439 4.550 -0.593 0.000 0.261 160 Y C 2.312 178.332 175.900 0.200 0.000 1.127 160 Y CA 0.078 58.325 58.100 0.245 0.000 1.288 160 Y CB 0.537 39.140 38.460 0.239 0.000 1.084 160 Y HN 0.557 nan 8.280 nan 0.000 0.530 161 G N 0.016 108.992 108.800 0.292 0.000 2.459 161 G HA2 -0.270 3.339 3.960 -0.586 0.000 0.217 161 G HA3 -0.270 3.339 3.960 -0.586 0.000 0.217 161 G C 1.708 176.684 174.900 0.125 0.000 1.183 161 G CA 1.885 47.095 45.100 0.183 0.000 0.776 161 G HN 0.294 nan 8.290 nan 0.000 0.552 162 T N 1.506 116.140 114.554 0.133 0.000 2.821 162 T HA -0.006 3.993 4.350 -0.586 0.000 0.267 162 T C 2.357 177.106 174.700 0.080 0.000 1.046 162 T CA 0.724 62.881 62.100 0.095 0.000 1.139 162 T CB -0.032 68.906 68.868 0.117 0.000 0.871 162 T HN 0.108 nan 8.240 nan 0.000 0.454 163 I N 1.798 122.433 120.570 0.108 0.000 2.315 163 I HA -0.049 3.770 4.170 -0.586 0.000 0.248 163 I C 2.944 179.032 176.117 -0.048 0.000 1.117 163 I CA 0.870 62.194 61.300 0.039 0.000 1.404 163 I CB -1.629 36.427 38.000 0.092 0.000 1.071 163 I HN 0.174 nan 8.210 nan 0.000 0.419 164 A N 1.582 124.391 122.820 -0.020 0.000 1.940 164 A HA -0.233 3.736 4.320 -0.586 0.000 0.219 164 A C 2.223 179.621 177.584 -0.311 0.000 1.176 164 A CA 2.102 53.974 52.037 -0.276 0.000 0.631 164 A CB -0.606 18.411 19.000 0.030 0.000 0.814 164 A HN 0.694 nan 8.150 nan 0.000 0.446 165 E N -1.048 119.068 120.200 -0.140 0.000 2.140 165 E HA 0.006 4.005 4.350 -0.586 0.000 0.191 165 E C 1.705 178.237 176.600 -0.112 0.000 0.973 165 E CA 0.938 57.266 56.400 -0.119 0.000 0.829 165 E CB -0.131 29.524 29.700 -0.075 0.000 0.781 165 E HN 0.504 nan 8.360 nan 0.000 0.466 166 K N 0.317 120.674 120.400 -0.072 0.000 2.370 166 K HA 0.196 4.165 4.320 -0.586 0.000 0.194 166 K C 0.745 177.448 176.600 0.171 0.000 1.070 166 K CA 0.370 56.644 56.287 -0.022 0.000 0.998 166 K CB 1.124 33.551 32.500 -0.120 0.000 0.911 166 K HN 0.252 nan 8.250 nan 0.000 0.533 167 G N 1.390 110.239 108.800 0.082 0.000 2.601 167 G HA2 -0.305 3.304 3.960 -0.586 0.000 0.252 167 G HA3 -0.305 3.304 3.960 -0.586 0.000 0.252 167 G C -0.501 174.488 174.900 0.149 0.000 1.294 167 G CA -0.439 44.733 45.100 0.120 0.000 0.912 167 G HN 0.092 nan 8.290 nan 0.000 0.574 168 F N 0.484 120.364 119.950 -0.116 0.000 2.440 168 F HA 0.571 4.750 4.527 -0.579 0.000 0.328 168 F C 1.862 177.304 175.800 -0.598 0.000 1.070 168 F CA 0.279 58.072 58.000 -0.344 0.000 1.011 168 F CB 1.947 40.755 39.000 -0.319 0.000 1.226 168 F HN 0.669 nan 8.300 nan 0.000 0.491 169 S N -0.189 114.918 115.700 -0.988 0.000 2.489 169 S HA 0.092 4.210 4.470 -0.586 0.000 0.228 169 S C 0.318 174.643 174.600 -0.458 0.000 0.995 169 S CA 0.448 57.871 58.200 -1.295 0.000 0.934 169 S CB -0.327 61.938 63.200 -1.560 0.000 0.771 169 S HN 0.542 nan 8.310 nan 0.000 0.522 170 K N 1.086 121.347 120.400 -0.232 0.000 2.318 170 K HA 0.677 4.646 4.320 -0.586 0.000 0.249 170 K C -0.634 175.917 176.600 -0.082 0.000 0.942 170 K CA -0.832 55.383 56.287 -0.121 0.000 0.808 170 K CB 2.091 34.532 32.500 -0.097 0.000 1.189 170 K HN 0.404 nan 8.250 nan 0.000 0.428 171 I N -1.721 118.814 120.570 -0.060 0.000 2.740 171 I HA 0.593 4.411 4.170 -0.586 0.000 0.303 171 I C -0.813 175.269 176.117 -0.059 0.000 1.044 171 I CA -1.234 60.056 61.300 -0.016 0.000 1.064 171 I CB 1.958 40.000 38.000 0.070 0.000 1.249 171 I HN 0.125 nan 8.210 nan 0.000 0.433 172 V N 5.853 125.767 119.914 0.001 0.000 2.334 172 V HA 0.522 4.290 4.120 -0.586 0.000 0.281 172 V C 0.092 176.300 176.094 0.190 0.000 1.016 172 V CA -0.391 61.891 62.300 -0.031 0.000 0.832 172 V CB 0.923 32.632 31.823 -0.190 0.000 0.999 172 V HN 0.718 nan 8.190 nan 0.000 0.439 173 I N 0.678 121.304 120.570 0.093 0.000 3.002 173 I HA 0.745 4.564 4.170 -0.586 0.000 0.310 173 I C -0.510 175.586 176.117 -0.035 0.000 1.087 173 I CA -0.870 60.406 61.300 -0.040 0.000 1.017 173 I CB 2.531 40.506 38.000 -0.042 0.000 1.226 173 I HN 0.504 nan 8.210 nan 0.000 0.443 174 E N 2.441 122.464 120.200 -0.295 0.000 2.113 174 E HA 0.372 4.370 4.350 -0.586 0.000 0.273 174 E C -1.302 175.245 176.600 -0.089 0.000 0.924 174 E CA -0.447 55.877 56.400 -0.127 0.000 0.764 174 E CB 1.303 30.873 29.700 -0.216 0.000 1.104 174 E HN 0.610 nan 8.360 nan 0.000 0.406 175 E N 3.083 123.266 120.200 -0.027 0.000 2.234 175 E HA 0.210 4.208 4.350 -0.586 0.000 0.266 175 E C -0.900 175.695 176.600 -0.007 0.000 0.877 175 E CA -0.674 55.712 56.400 -0.023 0.000 0.758 175 E CB 1.188 30.877 29.700 -0.017 0.000 1.170 175 E HN 0.613 nan 8.360 nan 0.000 0.415 176 N N 1.953 120.648 118.700 -0.009 0.000 2.727 176 N HA -0.285 4.104 4.740 -0.586 0.000 0.249 176 N C 0.666 176.180 175.510 0.007 0.000 1.048 176 N CA 0.327 53.376 53.050 -0.002 0.000 0.714 176 N CB -0.986 37.501 38.487 -0.000 0.000 0.959 176 N HN 0.957 nan 8.380 nan 0.000 0.544 177 G N -0.719 108.087 108.800 0.010 0.000 2.184 177 G HA2 -0.402 3.207 3.960 -0.586 0.000 0.264 177 G HA3 -0.402 3.207 3.960 -0.586 0.000 0.264 177 G C -0.156 174.772 174.900 0.046 0.000 0.975 177 G CA 0.804 45.919 45.100 0.026 0.000 0.642 177 G HN 0.796 nan 8.290 nan 0.000 0.536 178 E N 0.087 120.313 120.200 0.043 0.000 2.195 178 E HA 0.558 4.557 4.350 -0.586 0.000 0.271 178 E C -0.191 176.457 176.600 0.080 0.000 0.923 178 E CA -0.874 55.557 56.400 0.051 0.000 0.790 178 E CB 1.924 31.639 29.700 0.026 0.000 1.155 178 E HN 0.111 nan 8.360 nan 0.000 0.402 179 V N 4.505 124.472 119.914 0.089 0.000 2.427 179 V HA 0.177 3.946 4.120 -0.586 0.000 0.268 179 V C -0.054 176.042 176.094 0.004 0.000 1.046 179 V CA 0.066 62.433 62.300 0.112 0.000 0.970 179 V CB 0.468 32.306 31.823 0.025 0.000 1.001 179 V HN 0.580 nan 8.190 nan 0.000 0.476 180 K N 3.985 124.382 120.400 -0.005 0.000 2.292 180 K HA 0.622 4.590 4.320 -0.586 0.000 0.257 180 K C -1.182 175.309 176.600 -0.182 0.000 0.940 180 K CA -0.763 55.474 56.287 -0.084 0.000 0.811 180 K CB 2.469 34.942 32.500 -0.045 0.000 1.120 180 K HN 0.412 nan 8.250 nan 0.000 0.428 181 V N 4.166 123.908 119.914 -0.286 0.000 2.334 181 V HA 0.232 4.000 4.120 -0.586 0.000 0.267 181 V C 0.064 176.052 176.094 -0.178 0.000 1.040 181 V CA -0.708 61.381 62.300 -0.351 0.000 0.866 181 V CB 0.646 32.129 31.823 -0.566 0.000 1.019 181 V HN 0.579 nan 8.190 nan 0.000 0.468 182 V N 1.022 120.862 119.914 -0.122 0.000 3.074 182 V HA 0.703 4.471 4.120 -0.586 0.000 0.314 182 V C -0.371 175.691 176.094 -0.053 0.000 1.117 182 V CA -1.115 61.145 62.300 -0.066 0.000 1.014 182 V CB 2.087 33.888 31.823 -0.037 0.000 1.057 182 V HN 0.560 nan 8.190 nan 0.000 0.438 183 D N 2.511 122.893 120.400 -0.030 0.000 2.472 183 D HA 0.110 4.399 4.640 -0.586 0.000 0.237 183 D C 0.041 176.346 176.300 0.008 0.000 1.141 183 D CA 0.677 54.665 54.000 -0.021 0.000 0.875 183 D CB 0.189 40.993 40.800 0.007 0.000 1.192 183 D HN 0.735 nan 8.370 nan 0.000 0.450 184 N N 2.951 121.659 118.700 0.012 0.000 2.405 184 N HA 0.053 4.442 4.740 -0.586 0.000 0.260 184 N C -1.646 173.947 175.510 0.137 0.000 1.152 184 N CA -1.667 51.431 53.050 0.080 0.000 0.948 184 N CB 1.020 39.568 38.487 0.101 0.000 1.111 184 N HN 0.098 nan 8.380 nan 0.000 0.485 185 P HA -0.134 nan 4.420 nan 0.000 0.218 185 P C 0.495 177.867 177.300 0.119 0.000 1.148 185 P CA 1.161 64.322 63.100 0.102 0.000 0.822 185 P CB 0.371 32.117 31.700 0.076 0.000 0.784 186 R N -2.141 118.442 120.500 0.138 0.000 2.335 186 R HA 0.085 4.074 4.340 -0.586 0.000 0.223 186 R C 0.978 177.371 176.300 0.156 0.000 0.940 186 R CA -0.222 55.949 56.100 0.118 0.000 1.086 186 R CB -0.155 30.206 30.300 0.102 0.000 1.073 186 R HN 0.357 nan 8.270 nan 0.000 0.504 187 W N 0.000 121.299 121.300 -0.002 0.000 2.388 187 W HA 0.000 4.311 4.660 -0.582 0.000 0.303 187 W CA 0.000 57.338 57.345 -0.011 0.000 1.226 187 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535