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 1tg9_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNH GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.230 175.328 -0.163 0.000 0.993 3 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 3 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 4 H N 1.932 120.892 119.070 -0.183 0.000 2.917 4 H HA 0.073 4.646 4.556 0.028 0.000 0.299 4 H C -0.288 174.958 175.328 -0.136 0.000 1.418 4 H CA -0.064 55.980 56.048 -0.008 0.000 1.138 4 H CB 1.345 31.068 29.762 -0.064 0.000 1.830 4 H HN 0.605 nan 8.280 nan 0.000 0.514 5 W N 1.553 122.944 121.300 0.151 0.000 2.148 5 W HA 0.466 5.161 4.660 0.057 0.000 0.347 5 W C -0.451 176.011 176.519 -0.094 0.000 1.288 5 W CA 0.381 57.727 57.345 0.001 0.000 1.252 5 W CB -0.295 29.002 29.460 -0.272 0.000 1.156 5 W HN 0.695 nan 8.180 nan 0.000 0.580 6 G N 1.609 110.497 108.800 0.147 0.000 2.588 6 G HA2 0.381 4.354 3.960 0.022 0.000 0.281 6 G HA3 0.381 4.354 3.960 0.022 0.000 0.281 6 G C -1.847 172.991 174.900 -0.102 0.000 1.223 6 G CA -0.751 44.228 45.100 -0.201 0.000 0.871 6 G HN 0.461 nan 8.290 nan 0.000 0.492 7 Y N 0.779 121.028 120.300 -0.084 0.000 2.682 7 Y HA 0.465 5.021 4.550 0.009 0.000 0.251 7 Y C 1.520 177.337 175.900 -0.139 0.000 1.172 7 Y CA -0.162 57.904 58.100 -0.057 0.000 1.186 7 Y CB 0.998 39.418 38.460 -0.066 0.000 1.216 7 Y HN 0.666 nan 8.280 nan 0.000 0.540 8 G N 0.241 109.012 108.800 -0.050 0.000 2.563 8 G HA2 0.086 4.059 3.960 0.022 0.000 0.283 8 G HA3 0.086 4.059 3.960 0.022 0.000 0.283 8 G C 0.848 175.715 174.900 -0.055 0.000 1.309 8 G CA -0.460 44.608 45.100 -0.052 0.000 1.022 8 G HN 0.216 nan 8.290 nan 0.000 0.501 9 K N -1.260 119.076 120.400 -0.106 0.000 2.283 9 K HA -0.078 4.255 4.320 0.022 0.000 0.202 9 K C 1.426 177.852 176.600 -0.289 0.000 1.048 9 K CA 1.023 57.185 56.287 -0.208 0.000 0.948 9 K CB -0.061 32.246 32.500 -0.321 0.000 0.742 9 K HN 0.590 nan 8.250 nan 0.000 0.458 10 H N -0.856 118.177 119.070 -0.062 0.000 2.740 10 H HA 0.074 4.642 4.556 0.019 0.000 0.265 10 H C 0.413 175.440 175.328 -0.502 0.000 0.978 10 H CA 0.601 56.494 56.048 -0.258 0.000 1.198 10 H CB 0.610 30.282 29.762 -0.150 0.000 1.467 10 H HN 0.392 nan 8.280 nan 0.000 0.511 11 N N -0.001 118.620 118.700 -0.132 0.000 2.240 11 N HA 0.085 4.838 4.740 0.022 0.000 0.240 11 N C 0.834 176.473 175.510 0.215 0.000 1.277 11 N CA -0.025 53.012 53.050 -0.022 0.000 0.873 11 N CB -0.005 38.400 38.487 -0.137 0.000 1.222 11 N HN 0.018 nan 8.380 nan 0.000 0.507 12 G N 1.238 110.131 108.800 0.155 0.000 2.653 12 G HA2 0.259 4.232 3.960 0.022 0.000 0.265 12 G HA3 0.259 4.232 3.960 0.022 0.000 0.265 12 G C -1.444 173.169 174.900 -0.478 0.000 1.237 12 G CA -1.080 44.007 45.100 -0.022 0.000 0.946 12 G HN -0.059 nan 8.290 nan 0.000 0.522 13 P HA -0.175 nan 4.420 nan 0.000 0.217 13 P C 1.788 178.567 177.300 -0.868 0.000 1.151 13 P CA 1.682 63.657 63.100 -1.876 0.000 0.849 13 P CB 0.160 31.131 31.700 -1.216 0.000 0.787 14 E N -1.510 118.407 120.200 -0.472 0.000 2.338 14 E HA -0.210 4.153 4.350 0.022 0.000 0.197 14 E C 1.331 177.806 176.600 -0.210 0.000 1.007 14 E CA 1.381 57.608 56.400 -0.288 0.000 0.849 14 E CB -1.182 28.332 29.700 -0.310 0.000 0.774 14 E HN 0.488 nan 8.360 nan 0.000 0.506 15 H N -1.364 117.671 119.070 -0.058 0.000 2.639 15 H HA 0.055 4.624 4.556 0.023 0.000 0.267 15 H C 1.216 176.615 175.328 0.119 0.000 0.958 15 H CA 0.234 56.303 56.048 0.036 0.000 1.221 15 H CB -0.025 29.802 29.762 0.109 0.000 1.446 15 H HN 0.178 nan 8.280 nan 0.000 0.512 16 W N 2.050 123.433 121.300 0.139 0.000 2.325 16 W HA -0.193 4.482 4.660 0.024 0.000 0.299 16 W C 2.471 179.072 176.519 0.137 0.000 1.215 16 W CA 1.545 58.989 57.345 0.165 0.000 1.244 16 W CB -1.380 28.140 29.460 0.101 0.000 1.140 16 W HN 0.577 nan 8.180 nan 0.000 0.523 17 H N -0.605 118.662 119.070 0.328 0.000 2.457 17 H HA -0.070 4.500 4.556 0.023 0.000 0.297 17 H C 1.779 177.188 175.328 0.135 0.000 1.092 17 H CA 1.951 58.121 56.048 0.203 0.000 1.309 17 H CB -0.752 29.078 29.762 0.113 0.000 1.382 17 H HN 0.067 nan 8.280 nan 0.000 0.535 18 K N -0.018 120.116 120.400 -0.443 0.000 2.097 18 K HA -0.096 4.237 4.320 0.022 0.000 0.205 18 K C 1.182 177.687 176.600 -0.158 0.000 1.050 18 K CA 1.427 57.557 56.287 -0.262 0.000 0.938 18 K CB 0.177 32.517 32.500 -0.266 0.000 0.718 18 K HN 0.446 nan 8.250 nan 0.000 0.442 19 D N -0.867 119.417 120.400 -0.193 0.000 2.355 19 D HA 0.040 4.693 4.640 0.022 0.000 0.206 19 D C -0.396 175.371 176.300 -0.888 0.000 1.010 19 D CA 0.644 54.330 54.000 -0.523 0.000 0.875 19 D CB 0.526 40.952 40.800 -0.624 0.000 0.966 19 D HN 0.027 nan 8.370 nan 0.000 0.512 20 F N 0.002 119.966 119.950 0.024 0.000 2.809 20 F HA 0.302 4.840 4.527 0.020 0.000 0.369 20 F C -1.929 173.912 175.800 0.069 0.000 1.225 20 F CA -1.951 56.058 58.000 0.015 0.000 1.201 20 F CB 1.884 40.856 39.000 -0.047 0.000 1.527 20 F HN -0.267 nan 8.300 nan 0.000 0.565 21 P HA -0.207 nan 4.420 nan 0.000 0.218 21 P C 2.003 179.392 177.300 0.148 0.000 1.146 21 P CA 1.322 64.510 63.100 0.147 0.000 0.813 21 P CB 0.392 32.142 31.700 0.084 0.000 0.778 22 I N -1.215 119.443 120.570 0.148 0.000 2.850 22 I HA -0.204 3.979 4.170 0.022 0.000 0.266 22 I C 1.766 177.961 176.117 0.131 0.000 1.257 22 I CA 0.532 61.902 61.300 0.117 0.000 1.465 22 I CB -0.176 37.882 38.000 0.097 0.000 1.091 22 I HN -0.093 nan 8.210 nan 0.000 0.467 23 A N 0.470 123.400 122.820 0.184 0.000 2.024 23 A HA -0.198 4.135 4.320 0.022 0.000 0.220 23 A C 1.947 179.610 177.584 0.133 0.000 1.164 23 A CA 1.359 53.514 52.037 0.195 0.000 0.643 23 A CB -0.313 18.868 19.000 0.301 0.000 0.806 23 A HN 0.465 nan 8.150 nan 0.000 0.451 24 K N 0.095 120.558 120.400 0.106 0.000 2.570 24 K HA 0.234 4.567 4.320 0.022 0.000 0.210 24 K C 0.907 177.537 176.600 0.049 0.000 1.048 24 K CA 0.064 56.381 56.287 0.051 0.000 1.167 24 K CB 0.447 32.954 32.500 0.012 0.000 0.892 24 K HN 0.389 nan 8.250 nan 0.000 0.480 25 G N 0.986 109.826 108.800 0.067 0.000 2.631 25 G HA2 -0.059 3.914 3.960 0.022 0.000 0.271 25 G HA3 -0.059 3.914 3.960 0.022 0.000 0.271 25 G C 0.579 175.513 174.900 0.058 0.000 1.302 25 G CA -0.333 44.804 45.100 0.062 0.000 1.002 25 G HN 0.112 nan 8.290 nan 0.000 0.519 26 E N -0.503 119.732 120.200 0.058 0.000 2.385 26 E HA -0.029 4.334 4.350 0.022 0.000 0.194 26 E C 1.317 177.966 176.600 0.082 0.000 1.013 26 E CA 0.422 56.858 56.400 0.059 0.000 0.866 26 E CB 0.265 29.996 29.700 0.051 0.000 0.832 26 E HN 0.644 nan 8.360 nan 0.000 0.500 27 R N 0.735 121.296 120.500 0.101 0.000 2.782 27 R HA 0.281 4.634 4.340 0.022 0.000 0.293 27 R C -0.109 176.297 176.300 0.176 0.000 1.333 27 R CA -0.408 55.780 56.100 0.147 0.000 1.479 27 R CB 0.407 30.793 30.300 0.145 0.000 1.306 27 R HN -0.227 nan 8.270 nan 0.000 0.654 28 Q N 0.896 120.787 119.800 0.152 0.000 2.260 28 Q HA 0.405 4.758 4.340 0.022 0.000 0.242 28 Q C -0.440 175.671 176.000 0.184 0.000 0.932 28 Q CA -0.129 55.768 55.803 0.156 0.000 0.891 28 Q CB 2.123 30.927 28.738 0.110 0.000 1.222 28 Q HN 0.362 nan 8.270 nan 0.000 0.453 29 S N 1.912 117.725 115.700 0.187 0.000 2.599 29 S HA 0.659 5.142 4.470 0.022 0.000 0.294 29 S C -2.359 172.250 174.600 0.016 0.000 1.094 29 S CA -1.104 57.163 58.200 0.112 0.000 0.931 29 S CB 2.155 65.476 63.200 0.202 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.517 nan 4.420 nan 0.000 0.293 30 P C -0.968 176.157 177.300 -0.292 0.000 1.304 30 P CA -0.401 62.378 63.100 -0.535 0.000 0.767 30 P CB 0.561 31.758 31.700 -0.838 0.000 1.247 31 V N -4.595 115.117 119.914 -0.337 0.000 3.181 31 V HA 0.557 4.690 4.120 0.022 0.000 0.308 31 V C -1.041 174.962 176.094 -0.151 0.000 1.214 31 V CA -1.083 61.086 62.300 -0.219 0.000 1.053 31 V CB 1.467 33.086 31.823 -0.339 0.000 1.069 31 V HN 0.459 nan 8.190 nan 0.000 0.441 32 D N 0.883 121.202 120.400 -0.136 0.000 2.264 32 D HA 0.461 5.114 4.640 0.022 0.000 0.250 32 D C -0.348 175.846 176.300 -0.176 0.000 1.113 32 D CA -0.251 53.682 54.000 -0.113 0.000 0.871 32 D CB 1.028 41.770 40.800 -0.096 0.000 1.167 32 D HN 0.669 nan 8.370 nan 0.000 0.447 33 I N 3.592 124.037 120.570 -0.207 0.000 2.291 33 I HA 0.107 4.290 4.170 0.022 0.000 0.292 33 I C 0.183 176.083 176.117 -0.362 0.000 1.064 33 I CA -0.462 60.615 61.300 -0.370 0.000 1.269 33 I CB 0.859 38.489 38.000 -0.615 0.000 1.418 33 I HN 0.385 nan 8.210 nan 0.000 0.485 34 D N 5.922 126.155 120.400 -0.277 0.000 2.393 34 D HA 0.010 4.663 4.640 0.022 0.000 0.232 34 D C 1.491 177.646 176.300 -0.241 0.000 1.192 34 D CA -0.121 53.762 54.000 -0.195 0.000 0.882 34 D CB 1.211 41.949 40.800 -0.103 0.000 1.038 34 D HN 0.674 nan 8.370 nan 0.000 0.499 35 T N 1.226 115.598 114.554 -0.304 0.000 2.897 35 T HA -0.213 4.150 4.350 0.022 0.000 0.271 35 T C 1.284 175.831 174.700 -0.255 0.000 1.084 35 T CA 1.259 63.188 62.100 -0.286 0.000 1.123 35 T CB -0.396 68.320 68.868 -0.253 0.000 0.865 35 T HN 0.521 nan 8.240 nan 0.000 0.496 36 H N -0.351 118.706 119.070 -0.022 0.000 2.563 36 H HA 0.272 4.841 4.556 0.022 0.000 0.264 36 H C 1.896 177.213 175.328 -0.018 0.000 0.957 36 H CA 0.902 56.945 56.048 -0.009 0.000 1.173 36 H CB 0.443 30.200 29.762 -0.009 0.000 1.420 36 H HN 0.336 nan 8.280 nan 0.000 0.551 37 T N -0.353 114.227 114.554 0.042 0.000 2.990 37 T HA 0.290 4.653 4.350 0.022 0.000 0.250 37 T C 0.977 175.674 174.700 -0.006 0.000 1.041 37 T CA 0.195 62.304 62.100 0.016 0.000 1.010 37 T CB 0.169 69.033 68.868 -0.007 0.000 1.003 37 T HN 0.329 nan 8.240 nan 0.000 0.499 38 A N 2.050 124.851 122.820 -0.032 0.000 2.440 38 A HA 0.428 4.761 4.320 0.022 0.000 0.251 38 A C 0.233 177.834 177.584 0.029 0.000 1.089 38 A CA -0.084 51.947 52.037 -0.010 0.000 0.779 38 A CB 0.139 19.122 19.000 -0.027 0.000 1.022 38 A HN 0.299 nan 8.150 nan 0.000 0.492 39 K N 2.141 122.566 120.400 0.042 0.000 2.183 39 K HA 0.289 4.622 4.320 0.022 0.000 0.274 39 K C -1.025 175.604 176.600 0.048 0.000 1.009 39 K CA -0.518 55.797 56.287 0.046 0.000 0.888 39 K CB 0.542 33.061 32.500 0.031 0.000 1.078 39 K HN 0.670 nan 8.250 nan 0.000 0.459 40 Y N 3.772 124.029 120.300 -0.072 0.000 2.569 40 Y HA 0.034 4.597 4.550 0.021 0.000 0.332 40 Y C -0.505 175.361 175.900 -0.058 0.000 1.120 40 Y CA -0.052 57.983 58.100 -0.107 0.000 1.416 40 Y CB 0.542 38.933 38.460 -0.114 0.000 1.210 40 Y HN 0.539 nan 8.280 nan 0.000 0.528 41 D N 8.924 128.942 120.400 -0.637 0.000 2.461 41 D HA 0.277 4.930 4.640 0.022 0.000 0.240 41 D C -2.187 173.668 176.300 -0.743 0.000 1.094 41 D CA -2.224 51.462 54.000 -0.523 0.000 0.868 41 D CB 1.858 42.524 40.800 -0.224 0.000 1.062 41 D HN 0.356 nan 8.370 nan 0.000 0.530 42 P HA -0.132 nan 4.420 nan 0.000 0.221 42 P C 1.259 178.432 177.300 -0.213 0.000 1.145 42 P CA 0.911 63.731 63.100 -0.467 0.000 0.795 42 P CB 0.245 31.826 31.700 -0.199 0.000 0.775 43 S N -1.774 113.820 115.700 -0.176 0.000 2.561 43 S HA 0.013 4.496 4.470 0.022 0.000 0.225 43 S C 0.754 175.318 174.600 -0.059 0.000 0.977 43 S CA 0.022 58.170 58.200 -0.086 0.000 0.926 43 S CB -1.100 62.063 63.200 -0.061 0.000 0.769 43 S HN 0.040 nan 8.310 nan 0.000 0.533 44 L N 2.386 123.558 121.223 -0.086 0.000 2.410 44 L HA 0.270 4.623 4.340 0.022 0.000 0.273 44 L C 0.519 177.406 176.870 0.028 0.000 1.144 44 L CA -0.204 54.633 54.840 -0.006 0.000 0.863 44 L CB 0.614 42.664 42.059 -0.015 0.000 1.140 44 L HN 0.252 nan 8.230 nan 0.000 0.463 45 K N 5.168 125.606 120.400 0.064 0.000 2.126 45 K HA 0.373 4.706 4.320 0.022 0.000 0.257 45 K C -2.339 174.326 176.600 0.109 0.000 1.007 45 K CA -1.507 54.814 56.287 0.057 0.000 0.928 45 K CB 1.007 33.524 32.500 0.027 0.000 1.013 45 K HN 0.196 nan 8.250 nan 0.000 0.473 46 P HA 0.041 nan 4.420 nan 0.000 0.272 46 P C -0.790 176.546 177.300 0.058 0.000 1.223 46 P CA -0.153 63.007 63.100 0.100 0.000 0.784 46 P CB 0.496 32.221 31.700 0.042 0.000 0.923 47 L N 1.157 122.412 121.223 0.053 0.000 2.439 47 L HA 0.241 4.594 4.340 0.022 0.000 0.269 47 L C 0.765 177.567 176.870 -0.113 0.000 1.179 47 L CA 0.362 55.141 54.840 -0.102 0.000 0.828 47 L CB 0.597 42.546 42.059 -0.183 0.000 1.106 47 L HN 0.346 nan 8.230 nan 0.000 0.467 48 S N 2.367 117.973 115.700 -0.157 0.000 2.669 48 S HA 0.490 4.973 4.470 0.022 0.000 0.315 48 S C -0.785 173.681 174.600 -0.223 0.000 1.106 48 S CA -0.628 57.481 58.200 -0.152 0.000 1.107 48 S CB 0.805 63.938 63.200 -0.111 0.000 0.990 48 S HN 0.263 nan 8.310 nan 0.000 0.471 49 V N 4.912 124.660 119.914 -0.277 0.000 2.347 49 V HA 0.469 4.602 4.120 0.022 0.000 0.280 49 V C -0.060 175.798 176.094 -0.393 0.000 1.021 49 V CA -0.575 61.446 62.300 -0.465 0.000 0.847 49 V CB 1.452 32.902 31.823 -0.622 0.000 0.990 49 V HN 0.846 nan 8.190 nan 0.000 0.444 50 S N 5.069 120.589 115.700 -0.300 0.000 2.426 50 S HA 0.439 4.922 4.470 0.022 0.000 0.236 50 S C -0.305 174.351 174.600 0.092 0.000 1.368 50 S CA -0.366 57.773 58.200 -0.101 0.000 1.154 50 S CB 0.068 63.244 63.200 -0.039 0.000 1.037 50 S HN 0.655 nan 8.310 nan 0.000 0.481 51 Y N 1.597 121.882 120.300 -0.025 0.000 2.555 51 Y HA 0.131 4.695 4.550 0.024 0.000 0.259 51 Y C 1.725 177.622 175.900 -0.004 0.000 1.179 51 Y CA -1.573 56.516 58.100 -0.018 0.000 1.230 51 Y CB -0.325 38.120 38.460 -0.026 0.000 1.146 51 Y HN 0.568 nan 8.280 nan 0.000 0.526 52 D N -0.766 119.715 120.400 0.134 0.000 2.263 52 D HA -0.155 4.498 4.640 0.022 0.000 0.208 52 D C 0.833 177.175 176.300 0.070 0.000 0.971 52 D CA 0.997 55.043 54.000 0.077 0.000 0.867 52 D CB 0.139 40.963 40.800 0.040 0.000 0.929 52 D HN 0.269 nan 8.370 nan 0.000 0.492 53 Q N 0.218 120.067 119.800 0.081 0.000 2.172 53 Q HA 0.355 4.708 4.340 0.022 0.000 0.217 53 Q C 0.112 176.167 176.000 0.091 0.000 0.832 53 Q CA -0.283 55.562 55.803 0.070 0.000 1.010 53 Q CB 1.147 29.919 28.738 0.056 0.000 1.133 53 Q HN 0.294 nan 8.270 nan 0.000 0.489 54 A N 1.109 123.996 122.820 0.112 0.000 2.540 54 A HA 0.231 4.564 4.320 0.022 0.000 0.239 54 A C 0.096 177.812 177.584 0.220 0.000 1.061 54 A CA 0.616 52.751 52.037 0.163 0.000 0.758 54 A CB 0.230 19.309 19.000 0.131 0.000 0.991 54 A HN 0.084 nan 8.150 nan 0.000 0.502 55 T N 2.617 117.345 114.554 0.289 0.000 2.991 55 T HA 0.423 4.786 4.350 0.022 0.000 0.347 55 T C 0.215 174.979 174.700 0.107 0.000 1.122 55 T CA -0.051 62.150 62.100 0.169 0.000 1.062 55 T CB 0.360 69.292 68.868 0.107 0.000 1.043 55 T HN 0.932 nan 8.240 nan 0.000 0.491 56 S N 3.125 118.756 115.700 -0.114 0.000 2.592 56 S HA 0.511 4.994 4.470 0.022 0.000 0.271 56 S C 0.857 175.299 174.600 -0.263 0.000 1.326 56 S CA -0.762 57.084 58.200 -0.590 0.000 1.024 56 S CB 0.899 63.752 63.200 -0.579 0.000 0.921 56 S HN 0.575 nan 8.310 nan 0.000 0.527 57 L N 0.422 121.496 121.223 -0.247 0.000 2.641 57 L HA 0.500 4.853 4.340 0.022 0.000 0.207 57 L C 1.161 178.001 176.870 -0.051 0.000 1.049 57 L CA -0.075 54.704 54.840 -0.102 0.000 0.866 57 L CB 0.147 42.169 42.059 -0.061 0.000 1.264 57 L HN 0.733 nan 8.230 nan 0.000 0.483 58 R N -0.094 120.368 120.500 -0.063 0.000 2.716 58 R HA 0.555 4.908 4.340 0.022 0.000 0.271 58 R C -2.113 174.136 176.300 -0.085 0.000 1.028 58 R CA -0.591 55.496 56.100 -0.021 0.000 0.883 58 R CB 2.775 33.055 30.300 -0.034 0.000 1.250 58 R HN 0.005 nan 8.270 nan 0.000 0.465 59 I N 4.328 124.819 120.570 -0.131 0.000 2.545 59 I HA 0.509 4.692 4.170 0.022 0.000 0.292 59 I C -1.534 174.487 176.117 -0.160 0.000 1.040 59 I CA -0.975 60.174 61.300 -0.251 0.000 1.068 59 I CB 1.685 39.338 38.000 -0.578 0.000 1.251 59 I HN 0.644 nan 8.210 nan 0.000 0.424 60 L N 4.984 126.150 121.223 -0.095 0.000 2.434 60 L HA 0.648 5.001 4.340 0.022 0.000 0.260 60 L C -1.672 175.173 176.870 -0.041 0.000 0.983 60 L CA -0.817 53.989 54.840 -0.058 0.000 0.820 60 L CB 1.964 44.016 42.059 -0.012 0.000 1.361 60 L HN 0.518 nan 8.230 nan 0.000 0.410 61 N N 1.054 119.719 118.700 -0.058 0.000 2.439 61 N HA 0.228 4.981 4.740 0.022 0.000 0.249 61 N C -0.066 175.416 175.510 -0.048 0.000 1.003 61 N CA -0.297 52.705 53.050 -0.080 0.000 0.942 61 N CB 0.680 39.130 38.487 -0.060 0.000 1.115 61 N HN 0.925 nan 8.380 nan 0.000 0.505 62 H N 2.010 121.111 119.070 0.052 0.000 2.520 62 H HA 0.393 4.950 4.556 0.003 0.000 0.284 62 H C 1.228 176.566 175.328 0.017 0.000 1.037 62 H CA 0.038 56.098 56.048 0.021 0.000 1.168 62 H CB 0.173 29.941 29.762 0.010 0.000 1.497 62 H HN 0.652 nan 8.280 nan 0.000 0.547 63 G N -0.850 108.012 108.800 0.105 0.000 2.279 63 G HA2 -0.404 3.569 3.960 0.022 0.000 0.223 63 G HA3 -0.404 3.569 3.960 0.022 0.000 0.223 63 G C 1.036 176.110 174.900 0.290 0.000 1.015 63 G CA 0.597 45.794 45.100 0.162 0.000 0.621 63 G HN 0.881 nan 8.290 nan 0.000 0.506 64 H N -0.742 118.534 119.070 0.344 0.000 2.874 64 H HA 0.942 5.511 4.556 0.022 0.000 0.264 64 H C 1.296 176.820 175.328 0.326 0.000 1.007 64 H CA 1.985 58.317 56.048 0.473 0.000 1.207 64 H CB 0.462 30.560 29.762 0.560 0.000 1.487 64 H HN 2.206 nan 8.280 nan 0.000 0.505 65 A N -0.679 122.141 122.820 -0.000 0.000 2.375 65 A HA 0.519 4.852 4.320 0.022 0.000 0.299 65 A C -1.808 175.565 177.584 -0.352 0.000 1.044 65 A CA -0.144 51.840 52.037 -0.089 0.000 0.585 65 A CB -0.439 18.537 19.000 -0.040 0.000 1.438 65 A HN 1.127 nan 8.150 nan 0.000 0.574 66 F N 0.114 119.973 119.950 -0.151 0.000 2.520 66 F HA 0.863 5.390 4.527 -0.000 0.000 0.322 66 F C -0.659 175.092 175.800 -0.083 0.000 1.103 66 F CA -1.204 56.654 58.000 -0.238 0.000 0.926 66 F CB 1.377 40.244 39.000 -0.221 0.000 1.154 66 F HN 0.323 nan 8.300 nan 0.000 0.453 67 N N 1.915 120.644 118.700 0.050 0.000 2.405 67 N HA 0.526 5.279 4.740 0.022 0.000 0.299 67 N C -1.333 174.114 175.510 -0.104 0.000 1.075 67 N CA -0.720 52.340 53.050 0.018 0.000 0.884 67 N CB 2.428 40.975 38.487 0.099 0.000 1.194 67 N HN 0.553 nan 8.380 nan 0.000 0.491 68 V N 2.193 121.897 119.914 -0.351 0.000 2.333 68 V HA 0.234 4.367 4.120 0.022 0.000 0.274 68 V C 0.120 176.020 176.094 -0.325 0.000 1.028 68 V CA -0.592 61.390 62.300 -0.529 0.000 0.851 68 V CB 0.442 31.587 31.823 -1.130 0.000 1.000 68 V HN 0.546 nan 8.190 nan 0.000 0.456 69 E N 4.388 124.451 120.200 -0.230 0.000 2.266 69 E HA 0.613 4.976 4.350 0.022 0.000 0.277 69 E C -1.291 175.205 176.600 -0.173 0.000 1.018 69 E CA -0.373 55.980 56.400 -0.077 0.000 0.840 69 E CB 1.594 31.262 29.700 -0.053 0.000 1.082 69 E HN 0.473 nan 8.360 nan 0.000 0.395 70 F N 0.486 120.424 119.950 -0.021 0.000 2.579 70 F HA 0.176 4.716 4.527 0.022 0.000 0.324 70 F C 0.191 176.010 175.800 0.032 0.000 1.058 70 F CA -1.221 56.788 58.000 0.014 0.000 0.944 70 F CB 1.267 40.270 39.000 0.005 0.000 1.245 70 F HN 0.329 nan 8.300 nan 0.000 0.477 71 D N 1.284 121.816 120.400 0.219 0.000 2.339 71 D HA 0.092 4.745 4.640 0.022 0.000 0.256 71 D C -0.113 176.296 176.300 0.182 0.000 1.214 71 D CA -0.119 53.975 54.000 0.156 0.000 0.877 71 D CB 0.427 41.293 40.800 0.110 0.000 1.111 71 D HN 0.519 nan 8.370 nan 0.000 0.478 72 D N 1.282 121.805 120.400 0.204 0.000 2.559 72 D HA -0.035 4.618 4.640 0.022 0.000 0.234 72 D C 0.727 177.182 176.300 0.258 0.000 1.226 72 D CA -0.218 53.925 54.000 0.239 0.000 0.830 72 D CB -0.361 40.687 40.800 0.413 0.000 1.028 72 D HN 0.222 nan 8.370 nan 0.000 0.492 73 S N -0.996 114.811 115.700 0.179 0.000 2.522 73 S HA 0.025 4.508 4.470 0.022 0.000 0.227 73 S C 0.707 175.377 174.600 0.117 0.000 0.986 73 S CA 0.110 58.405 58.200 0.158 0.000 0.929 73 S CB -0.041 63.225 63.200 0.110 0.000 0.769 73 S HN 0.327 nan 8.310 nan 0.000 0.529 74 Q N -0.205 119.646 119.800 0.085 0.000 2.626 74 Q HA 0.348 4.701 4.340 0.022 0.000 0.300 74 Q C -1.776 174.228 176.000 0.007 0.000 0.988 74 Q CA -0.972 54.857 55.803 0.043 0.000 0.761 74 Q CB 0.846 29.608 28.738 0.041 0.000 1.494 74 Q HN 0.053 nan 8.270 nan 0.000 0.439 75 D N 1.500 121.892 120.400 -0.014 0.000 2.688 75 D HA 0.077 4.730 4.640 0.022 0.000 0.228 75 D C 0.186 176.487 176.300 0.003 0.000 1.116 75 D CA 0.393 54.373 54.000 -0.032 0.000 1.023 75 D CB 0.406 41.181 40.800 -0.042 0.000 1.100 75 D HN 0.309 nan 8.370 nan 0.000 0.487 76 K N 0.262 120.676 120.400 0.023 0.000 2.099 76 K HA 0.127 4.460 4.320 0.022 0.000 0.203 76 K C 0.806 177.446 176.600 0.068 0.000 1.047 76 K CA 0.491 56.807 56.287 0.048 0.000 0.963 76 K CB 0.527 33.068 32.500 0.068 0.000 0.759 76 K HN 0.103 nan 8.250 nan 0.000 0.451 77 A N 1.849 124.707 122.820 0.062 0.000 2.363 77 A HA 0.479 4.812 4.320 0.022 0.000 0.296 77 A C -0.536 177.148 177.584 0.166 0.000 1.237 77 A CA -0.687 51.427 52.037 0.127 0.000 0.773 77 A CB 0.701 19.652 19.000 -0.081 0.000 1.153 77 A HN 0.039 nan 8.150 nan 0.000 0.473 78 V N 0.511 120.545 119.914 0.200 0.000 3.040 78 V HA 0.915 5.048 4.120 0.022 0.000 0.312 78 V C -1.045 175.081 176.094 0.053 0.000 1.115 78 V CA -1.044 61.332 62.300 0.127 0.000 0.998 78 V CB 1.743 33.573 31.823 0.012 0.000 1.042 78 V HN 0.942 nan 8.190 nan 0.000 0.433 79 L N 2.329 123.527 121.223 -0.042 0.000 2.362 79 L HA 0.840 5.193 4.340 0.022 0.000 0.275 79 L C -0.339 176.435 176.870 -0.161 0.000 0.998 79 L CA 0.041 54.736 54.840 -0.242 0.000 0.820 79 L CB 1.525 43.218 42.059 -0.609 0.000 1.270 79 L HN 0.976 nan 8.230 nan 0.000 0.415 80 K N 2.687 122.985 120.400 -0.170 0.000 2.430 80 K HA 0.876 5.209 4.320 0.022 0.000 0.268 80 K C -0.311 176.207 176.600 -0.138 0.000 1.043 80 K CA -0.645 55.579 56.287 -0.106 0.000 0.899 80 K CB 1.658 34.120 32.500 -0.064 0.000 1.472 80 K HN 0.906 nan 8.250 nan 0.000 0.451 81 G N -0.024 108.721 108.800 -0.092 0.000 2.593 81 G HA2 0.074 4.047 3.960 0.022 0.000 0.237 81 G HA3 0.074 4.047 3.960 0.022 0.000 0.237 81 G C 0.494 175.330 174.900 -0.107 0.000 1.312 81 G CA 0.067 45.120 45.100 -0.080 0.000 0.896 81 G HN 1.349 nan 8.290 nan 0.000 0.574 82 G N -0.734 108.032 108.800 -0.056 0.000 2.596 82 G HA2 -0.048 3.925 3.960 0.022 0.000 0.295 82 G HA3 -0.048 3.925 3.960 0.022 0.000 0.295 82 G C -0.361 174.539 174.900 -0.000 0.000 1.240 82 G CA 1.707 46.793 45.100 -0.023 0.000 0.985 82 G HN 1.597 nan 8.290 nan 0.000 0.555 83 P HA 0.256 nan 4.420 nan 0.000 0.255 83 P C 0.679 177.948 177.300 -0.050 0.000 1.248 83 P CA 0.184 63.281 63.100 -0.006 0.000 0.807 83 P CB 0.020 31.736 31.700 0.026 0.000 1.150 84 L N 0.663 121.820 121.223 -0.109 0.000 2.371 84 L HA 0.326 4.679 4.340 0.022 0.000 0.272 84 L C 0.298 177.179 176.870 0.019 0.000 1.124 84 L CA -0.108 54.677 54.840 -0.091 0.000 0.816 84 L CB 0.394 42.305 42.059 -0.248 0.000 1.129 84 L HN -0.222 nan 8.230 nan 0.000 0.448 85 D N 2.734 123.196 120.400 0.103 0.000 2.453 85 D HA 0.557 5.210 4.640 0.022 0.000 0.238 85 D C 0.321 176.686 176.300 0.109 0.000 1.088 85 D CA 0.295 54.342 54.000 0.077 0.000 0.854 85 D CB 1.873 42.706 40.800 0.054 0.000 1.076 85 D HN 0.779 nan 8.370 nan 0.000 0.533 86 G N 1.741 110.577 108.800 0.060 0.000 2.498 86 G HA2 -0.117 3.856 3.960 0.022 0.000 0.651 86 G HA3 -0.117 3.856 3.960 0.022 0.000 0.651 86 G C -0.622 174.305 174.900 0.044 0.000 1.284 86 G CA -0.987 44.112 45.100 -0.001 0.000 0.950 86 G HN 0.340 nan 8.290 nan 0.000 0.511 87 T N 0.787 115.292 114.554 -0.083 0.000 2.795 87 T HA 0.621 4.984 4.350 0.022 0.000 0.282 87 T C -1.072 173.515 174.700 -0.188 0.000 0.980 87 T CA 0.087 62.150 62.100 -0.062 0.000 1.012 87 T CB 1.094 69.896 68.868 -0.110 0.000 0.936 87 T HN 0.480 nan 8.240 nan 0.000 0.457 88 Y N 1.909 122.105 120.300 -0.173 0.000 2.328 88 Y HA 0.451 5.013 4.550 0.020 0.000 0.336 88 Y C 0.782 176.573 175.900 -0.180 0.000 0.960 88 Y CA -1.079 56.912 58.100 -0.181 0.000 1.134 88 Y CB 1.159 39.544 38.460 -0.125 0.000 1.166 88 Y HN 0.371 nan 8.280 nan 0.000 0.464 89 R N 2.561 122.868 120.500 -0.322 0.000 2.349 89 R HA 0.388 4.741 4.340 0.022 0.000 0.299 89 R C -0.875 175.341 176.300 -0.140 0.000 1.027 89 R CA -1.095 54.819 56.100 -0.310 0.000 0.958 89 R CB 1.130 31.034 30.300 -0.659 0.000 1.047 89 R HN 0.547 nan 8.270 nan 0.000 0.468 90 L N 4.043 125.236 121.223 -0.051 0.000 2.410 90 L HA 0.114 4.467 4.340 0.022 0.000 0.273 90 L C 0.499 177.292 176.870 -0.129 0.000 1.144 90 L CA 0.792 55.450 54.840 -0.303 0.000 0.863 90 L CB 0.588 42.327 42.059 -0.534 0.000 1.140 90 L HN 0.803 nan 8.230 nan 0.000 0.463 91 I N 2.357 122.911 120.570 -0.026 0.000 3.718 91 I HA 0.197 4.380 4.170 0.022 0.000 0.297 91 I C -0.356 175.836 176.117 0.125 0.000 1.220 91 I CA 0.036 61.419 61.300 0.138 0.000 1.381 91 I CB 0.297 38.427 38.000 0.216 0.000 1.238 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.500 120.336 119.800 0.061 0.000 2.633 92 Q HA 0.402 4.755 4.340 0.022 0.000 0.289 92 Q C -1.286 174.800 176.000 0.143 0.000 0.940 92 Q CA -0.787 55.094 55.803 0.130 0.000 0.785 92 Q CB 1.442 30.212 28.738 0.054 0.000 1.467 92 Q HN 0.153 nan 8.270 nan 0.000 0.401 93 F N -1.070 118.962 119.950 0.138 0.000 2.599 93 F HA 0.918 5.462 4.527 0.028 0.000 0.311 93 F C -1.035 174.740 175.800 -0.043 0.000 1.076 93 F CA -0.596 57.386 58.000 -0.030 0.000 0.937 93 F CB 1.899 40.844 39.000 -0.092 0.000 1.282 93 F HN 0.891 nan 8.300 nan 0.000 0.460 94 H N -0.289 118.849 119.070 0.113 0.000 2.960 94 H HA 0.657 5.230 4.556 0.028 0.000 0.323 94 H C -2.224 172.891 175.328 -0.354 0.000 1.326 94 H CA -1.069 54.890 56.048 -0.149 0.000 1.124 94 H CB 1.749 31.441 29.762 -0.116 0.000 1.853 94 H HN 0.630 nan 8.280 nan 0.000 0.536 95 F N -0.390 119.446 119.950 -0.190 0.000 2.631 95 F HA 0.492 5.028 4.527 0.015 0.000 0.328 95 F C 0.016 175.742 175.800 -0.124 0.000 1.067 95 F CA -0.724 57.243 58.000 -0.055 0.000 0.969 95 F CB 1.576 40.749 39.000 0.288 0.000 1.332 95 F HN 0.437 nan 8.300 nan 0.000 0.490 96 H N 0.396 119.810 119.070 0.574 0.000 3.013 96 H HA 0.253 4.822 4.556 0.022 0.000 0.326 96 H C -1.528 174.075 175.328 0.458 0.000 0.973 96 H CA -0.953 55.292 56.048 0.329 0.000 1.369 96 H CB 1.278 31.189 29.762 0.250 0.000 1.598 96 H HN 0.809 nan 8.280 nan 0.000 0.518 97 W N 2.336 123.878 121.300 0.403 0.000 3.017 97 W HA 0.777 5.438 4.660 0.003 0.000 0.341 97 W C -0.431 176.294 176.519 0.344 0.000 1.180 97 W CA -1.385 56.152 57.345 0.320 0.000 1.097 97 W CB 0.581 30.225 29.460 0.306 0.000 1.468 97 W HN 0.588 nan 8.180 nan 0.000 0.584 98 G N -0.344 108.731 108.800 0.460 0.000 2.667 98 G HA2 0.411 4.384 3.960 0.022 0.000 0.310 98 G HA3 0.411 4.384 3.960 0.022 0.000 0.310 98 G C 0.222 175.348 174.900 0.377 0.000 1.259 98 G CA -0.423 44.912 45.100 0.392 0.000 1.019 98 G HN 0.857 nan 8.290 nan 0.000 0.496 99 S N -1.478 114.401 115.700 0.299 0.000 2.496 99 S HA 0.266 4.749 4.470 0.022 0.000 0.224 99 S C 0.671 175.376 174.600 0.176 0.000 0.996 99 S CA 0.160 58.499 58.200 0.232 0.000 0.927 99 S CB -0.306 63.010 63.200 0.193 0.000 0.774 99 S HN 0.308 nan 8.310 nan 0.000 0.524 100 L N 0.656 121.977 121.223 0.163 0.000 2.376 100 L HA 0.490 4.843 4.340 0.022 0.000 0.258 100 L C -0.087 176.835 176.870 0.087 0.000 1.013 100 L CA -0.914 53.990 54.840 0.106 0.000 0.822 100 L CB 1.527 43.638 42.059 0.087 0.000 1.388 100 L HN -0.191 nan 8.230 nan 0.000 0.413 101 D N 1.155 121.587 120.400 0.053 0.000 2.309 101 D HA -0.081 4.572 4.640 0.022 0.000 0.212 101 D C 1.701 178.006 176.300 0.009 0.000 0.968 101 D CA 1.201 55.222 54.000 0.035 0.000 0.882 101 D CB 0.092 40.902 40.800 0.017 0.000 0.918 101 D HN 0.821 nan 8.370 nan 0.000 0.503 102 G N -0.047 108.752 108.800 -0.001 0.000 2.920 102 G HA2 -0.028 3.945 3.960 0.022 0.000 0.208 102 G HA3 -0.028 3.945 3.960 0.022 0.000 0.208 102 G C 0.503 175.352 174.900 -0.085 0.000 1.159 102 G CA 0.042 45.116 45.100 -0.043 0.000 0.784 102 G HN 0.372 nan 8.290 nan 0.000 0.535 103 Q N -3.528 116.227 119.800 -0.076 0.000 2.590 103 Q HA 0.615 4.968 4.340 0.022 0.000 0.295 103 Q C 0.111 175.972 176.000 -0.232 0.000 0.973 103 Q CA -0.557 55.108 55.803 -0.231 0.000 0.768 103 Q CB 1.531 30.165 28.738 -0.173 0.000 1.479 103 Q HN 0.350 nan 8.270 nan 0.000 0.419 104 G N 0.479 108.899 108.800 -0.633 0.000 3.345 104 G HA2 -0.169 3.804 3.960 0.022 0.000 0.199 104 G HA3 -0.169 3.804 3.960 0.022 0.000 0.199 104 G C 0.091 174.858 174.900 -0.221 0.000 1.057 104 G CA 0.063 44.952 45.100 -0.351 0.000 0.865 104 G HN 1.127 nan 8.290 nan 0.000 0.449 105 S N 0.526 116.156 115.700 -0.118 0.000 2.593 105 S HA 0.586 5.069 4.470 0.022 0.000 0.269 105 S C 0.848 175.484 174.600 0.060 0.000 1.334 105 S CA 0.651 58.949 58.200 0.163 0.000 1.015 105 S CB 2.034 65.488 63.200 0.423 0.000 0.912 105 S HN 0.381 nan 8.310 nan 0.000 0.541 106 E N 0.669 121.009 120.200 0.233 0.000 2.079 106 E HA 0.039 4.402 4.350 0.022 0.000 0.191 106 E C -0.069 176.568 176.600 0.063 0.000 0.961 106 E CA 0.486 56.976 56.400 0.149 0.000 0.823 106 E CB -0.182 29.580 29.700 0.104 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.576 119.780 119.070 0.223 0.000 2.607 107 H HA 0.159 4.728 4.556 0.021 0.000 0.367 107 H C 0.067 175.568 175.328 0.289 0.000 1.181 107 H CA 0.458 56.636 56.048 0.217 0.000 1.402 107 H CB 0.974 30.894 29.762 0.263 0.000 1.474 107 H HN 0.022 nan 8.280 nan 0.000 0.596 108 T N -1.300 113.391 114.554 0.229 0.000 2.906 108 T HA 0.599 4.962 4.350 0.022 0.000 0.295 108 T C -0.976 173.712 174.700 -0.020 0.000 1.061 108 T CA -1.020 61.109 62.100 0.047 0.000 1.000 108 T CB 1.154 69.994 68.868 -0.046 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.486 109 V N 2.463 122.308 119.914 -0.114 0.000 2.350 109 V HA 0.362 4.495 4.120 0.022 0.000 0.285 109 V C -0.360 175.648 176.094 -0.143 0.000 1.014 109 V CA -0.612 61.598 62.300 -0.151 0.000 0.831 109 V CB 0.773 32.557 31.823 -0.065 0.000 1.000 109 V HN 1.125 nan 8.190 nan 0.000 0.433 110 D N 4.926 125.235 120.400 -0.151 0.000 2.708 110 D HA -0.183 4.470 4.640 0.022 0.000 0.236 110 D C 1.059 177.303 176.300 -0.093 0.000 1.146 110 D CA 0.986 54.924 54.000 -0.104 0.000 0.662 110 D CB -0.415 40.340 40.800 -0.076 0.000 1.059 110 D HN 0.873 nan 8.370 nan 0.000 0.428 111 K N -2.885 117.454 120.400 -0.102 0.000 3.547 111 K HA -0.267 4.066 4.320 0.022 0.000 0.309 111 K C 0.586 177.107 176.600 -0.133 0.000 1.324 111 K CA 1.359 57.588 56.287 -0.096 0.000 0.988 111 K CB -1.447 31.010 32.500 -0.072 0.000 1.261 111 K HN 0.570 nan 8.250 nan 0.000 0.444 112 K N 2.535 122.829 120.400 -0.178 0.000 2.339 112 K HA 0.136 4.469 4.320 0.022 0.000 0.286 112 K C -0.386 176.000 176.600 -0.356 0.000 1.050 112 K CA 0.085 56.205 56.287 -0.279 0.000 0.956 112 K CB 0.543 32.832 32.500 -0.351 0.000 0.990 112 K HN 0.002 nan 8.250 nan 0.000 0.475 113 K N 3.266 123.454 120.400 -0.353 0.000 2.130 113 K HA 0.219 4.552 4.320 0.022 0.000 0.268 113 K C -0.970 175.386 176.600 -0.407 0.000 0.983 113 K CA -0.654 55.445 56.287 -0.315 0.000 0.893 113 K CB 0.963 33.293 32.500 -0.283 0.000 1.066 113 K HN 0.388 nan 8.250 nan 0.000 0.450 114 Y N -0.304 119.904 120.300 -0.153 0.000 2.568 114 Y HA 0.241 4.804 4.550 0.021 0.000 0.327 114 Y C 1.245 177.136 175.900 -0.014 0.000 1.163 114 Y CA -0.350 57.712 58.100 -0.065 0.000 1.219 114 Y CB 1.441 39.906 38.460 0.009 0.000 1.308 114 Y HN 0.745 nan 8.280 nan 0.000 0.503 115 A N 1.060 124.005 122.820 0.208 0.000 2.015 115 A HA 0.351 4.684 4.320 0.022 0.000 0.219 115 A C 0.757 178.471 177.584 0.216 0.000 1.163 115 A CA 1.682 53.806 52.037 0.145 0.000 0.646 115 A CB -0.507 18.558 19.000 0.108 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.793 121.204 122.820 0.295 0.000 2.586 116 A HA 0.659 4.992 4.320 0.022 0.000 0.290 116 A C -1.042 176.790 177.584 0.413 0.000 1.086 116 A CA -0.250 52.020 52.037 0.388 0.000 0.665 116 A CB 0.703 19.947 19.000 0.408 0.000 1.279 116 A HN 0.214 nan 8.150 nan 0.000 0.423 117 E N -0.010 120.446 120.200 0.427 0.000 2.290 117 E HA 0.517 4.880 4.350 0.022 0.000 0.274 117 E C -2.003 174.673 176.600 0.127 0.000 0.889 117 E CA -0.653 55.912 56.400 0.276 0.000 0.760 117 E CB 1.799 31.661 29.700 0.270 0.000 1.206 117 E HN 0.751 nan 8.360 nan 0.000 0.419 118 L N 4.593 125.815 121.223 -0.003 0.000 2.289 118 L HA 0.427 4.780 4.340 0.022 0.000 0.285 118 L C -1.488 175.287 176.870 -0.158 0.000 1.049 118 L CA -0.100 54.543 54.840 -0.328 0.000 0.804 118 L CB 0.986 42.826 42.059 -0.366 0.000 1.195 118 L HN 0.630 nan 8.230 nan 0.000 0.428 119 H N 5.517 124.387 119.070 -0.333 0.000 2.646 119 H HA 0.465 5.034 4.556 0.021 0.000 0.328 119 H C -1.076 174.119 175.328 -0.222 0.000 0.998 119 H CA -0.895 55.035 56.048 -0.197 0.000 1.225 119 H CB 1.397 31.038 29.762 -0.202 0.000 1.457 119 H HN 0.480 nan 8.280 nan 0.000 0.505 120 L N 4.677 125.921 121.223 0.035 0.000 2.264 120 L HA 0.228 4.581 4.340 0.022 0.000 0.287 120 L C -0.355 176.478 176.870 -0.061 0.000 1.039 120 L CA -0.506 54.332 54.840 -0.003 0.000 0.829 120 L CB 0.961 43.048 42.059 0.047 0.000 1.211 120 L HN 0.366 nan 8.230 nan 0.000 0.427 121 V N 2.956 122.814 119.914 -0.092 0.000 2.432 121 V HA 0.338 4.470 4.120 0.022 0.000 0.275 121 V C -0.350 175.675 176.094 -0.115 0.000 1.043 121 V CA -0.537 61.766 62.300 0.005 0.000 0.925 121 V CB 0.798 32.711 31.823 0.151 0.000 0.985 121 V HN 0.642 nan 8.190 nan 0.000 0.466 122 H N 3.478 122.638 119.070 0.150 0.000 2.690 122 H HA 0.639 5.210 4.556 0.024 0.000 0.368 122 H C -0.694 174.871 175.328 0.394 0.000 1.150 122 H CA -0.715 55.449 56.048 0.194 0.000 1.174 122 H CB 1.519 31.351 29.762 0.117 0.000 1.684 122 H HN 0.772 nan 8.280 nan 0.000 0.538 123 W N 1.096 122.627 121.300 0.385 0.000 2.736 123 W HA 0.421 5.094 4.660 0.021 0.000 0.335 123 W C -0.662 175.866 176.519 0.015 0.000 1.059 123 W CA -0.928 56.582 57.345 0.275 0.000 1.226 123 W CB 0.954 30.586 29.460 0.285 0.000 1.416 123 W HN 0.457 nan 8.180 nan 0.000 0.505 124 N N 3.298 121.973 118.700 -0.041 0.000 2.429 124 N HA -0.027 4.726 4.740 0.022 0.000 0.271 124 N C 0.710 176.128 175.510 -0.154 0.000 1.272 124 N CA 0.650 53.331 53.050 -0.615 0.000 0.921 124 N CB 0.835 39.037 38.487 -0.475 0.000 1.128 124 N HN 0.544 nan 8.380 nan 0.000 0.481 128 Y N 0.847 121.199 120.300 0.088 0.000 2.466 128 Y HA 0.313 4.876 4.550 0.022 0.000 0.272 128 Y C 1.663 177.611 175.900 0.080 0.000 1.169 128 Y CA 0.821 58.963 58.100 0.069 0.000 1.285 128 Y CB 0.953 39.434 38.460 0.035 0.000 1.078 128 Y HN 0.438 nan 8.280 nan 0.000 0.523 129 G N 0.674 109.644 108.800 0.284 0.000 2.708 129 G HA2 -0.354 3.619 3.960 0.022 0.000 0.229 129 G HA3 -0.354 3.619 3.960 0.022 0.000 0.229 129 G C -0.065 174.878 174.900 0.072 0.000 1.236 129 G CA 0.711 45.937 45.100 0.209 0.000 0.749 129 G HN 0.522 nan 8.290 nan 0.000 0.515 130 D N -2.102 118.146 120.400 -0.253 0.000 2.599 130 D HA 0.556 5.209 4.640 0.022 0.000 0.252 130 D C 0.523 176.255 176.300 -0.947 0.000 1.232 130 D CA -0.265 53.258 54.000 -0.795 0.000 0.819 130 D CB 0.026 40.617 40.800 -0.347 0.000 1.401 130 D HN 0.284 nan 8.370 nan 0.000 0.429 131 F N 1.215 120.347 119.950 -1.364 0.000 2.120 131 F HA 0.023 4.565 4.527 0.025 0.000 0.300 131 F C 2.181 177.741 175.800 -0.400 0.000 1.095 131 F CA 2.551 60.017 58.000 -0.890 0.000 1.249 131 F CB -0.507 38.084 39.000 -0.681 0.000 0.995 131 F HN 0.542 nan 8.300 nan 0.000 0.480 132 G N 0.424 109.066 108.800 -0.264 0.000 2.469 132 G HA2 -0.263 3.710 3.960 0.022 0.000 0.220 132 G HA3 -0.263 3.710 3.960 0.022 0.000 0.220 132 G C 1.742 176.474 174.900 -0.279 0.000 1.136 132 G CA 0.935 45.896 45.100 -0.231 0.000 0.759 132 G HN 0.238 nan 8.290 nan 0.000 0.562 133 K N 0.795 121.045 120.400 -0.251 0.000 2.116 133 K HA 0.214 4.547 4.320 0.022 0.000 0.203 133 K C 2.867 179.279 176.600 -0.313 0.000 1.052 133 K CA 0.950 57.109 56.287 -0.212 0.000 0.952 133 K CB -0.785 31.655 32.500 -0.101 0.000 0.729 133 K HN 0.247 nan 8.250 nan 0.000 0.446 134 A N 1.868 124.510 122.820 -0.296 0.000 1.908 134 A HA -0.153 4.180 4.320 0.022 0.000 0.218 134 A C 2.319 179.678 177.584 -0.376 0.000 1.181 134 A CA 2.156 54.028 52.037 -0.276 0.000 0.627 134 A CB -0.961 18.038 19.000 -0.002 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.445 135 V N -2.663 116.963 119.914 -0.479 0.000 3.026 135 V HA -0.196 3.937 4.120 0.022 0.000 0.265 135 V C 1.613 177.539 176.094 -0.280 0.000 1.121 135 V CA 2.039 64.094 62.300 -0.407 0.000 1.142 135 V CB -1.085 30.438 31.823 -0.501 0.000 0.730 135 V HN 0.637 nan 8.190 nan 0.000 0.503 136 Q N -0.081 119.543 119.800 -0.294 0.000 2.360 136 Q HA 0.201 4.554 4.340 0.022 0.000 0.202 136 Q C 0.106 175.956 176.000 -0.251 0.000 0.915 136 Q CA 0.083 55.749 55.803 -0.229 0.000 0.943 136 Q CB 0.291 28.907 28.738 -0.204 0.000 1.064 136 Q HN 0.640 nan 8.270 nan 0.000 0.511 137 Q N 0.213 119.813 119.800 -0.333 0.000 2.306 137 Q HA 0.202 4.555 4.340 0.022 0.000 0.265 137 Q C -1.879 174.031 176.000 -0.150 0.000 1.022 137 Q CA -2.219 53.389 55.803 -0.326 0.000 0.853 137 Q CB 1.301 29.596 28.738 -0.738 0.000 1.327 137 Q HN -0.073 nan 8.270 nan 0.000 0.449 138 P HA -0.139 nan 4.420 nan 0.000 0.220 138 P C 0.142 177.463 177.300 0.037 0.000 1.148 138 P CA 1.340 64.437 63.100 -0.004 0.000 0.803 138 P CB 0.410 32.120 31.700 0.017 0.000 0.782 139 D N -1.339 119.115 120.400 0.090 0.000 2.670 139 D HA 0.139 4.792 4.640 0.022 0.000 0.255 139 D C 1.542 178.021 176.300 0.297 0.000 1.286 139 D CA -0.471 53.640 54.000 0.185 0.000 0.830 139 D CB -0.843 40.085 40.800 0.214 0.000 1.065 139 D HN 0.020 nan 8.370 nan 0.000 0.486 140 G N 0.305 109.198 108.800 0.156 0.000 2.403 140 G HA2 0.109 4.082 3.960 0.022 0.000 0.216 140 G HA3 0.109 4.082 3.960 0.022 0.000 0.216 140 G C 0.690 175.761 174.900 0.286 0.000 1.154 140 G CA 0.324 45.521 45.100 0.163 0.000 0.784 140 G HN 0.289 nan 8.290 nan 0.000 0.538 141 L N -0.344 121.017 121.223 0.231 0.000 2.323 141 L HA 0.753 5.106 4.340 0.022 0.000 0.265 141 L C -0.646 176.286 176.870 0.103 0.000 1.012 141 L CA -1.165 53.830 54.840 0.259 0.000 0.820 141 L CB 2.460 44.576 42.059 0.095 0.000 1.334 141 L HN 0.038 nan 8.230 nan 0.000 0.427 142 A N 1.809 124.644 122.820 0.025 0.000 2.357 142 A HA 0.736 5.069 4.320 0.022 0.000 0.295 142 A C -1.117 176.346 177.584 -0.203 0.000 1.121 142 A CA -0.434 51.409 52.037 -0.325 0.000 0.742 142 A CB 1.512 20.046 19.000 -0.776 0.000 1.181 142 A HN 0.338 nan 8.150 nan 0.000 0.454 143 V N 3.340 122.986 119.914 -0.446 0.000 2.384 143 V HA 0.384 4.517 4.120 0.022 0.000 0.287 143 V C -0.512 175.425 176.094 -0.261 0.000 1.020 143 V CA -0.545 61.492 62.300 -0.440 0.000 0.850 143 V CB 1.400 32.545 31.823 -1.130 0.000 0.987 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 4.985 126.194 121.223 -0.023 0.000 2.260 144 L HA 0.761 5.114 4.340 0.022 0.000 0.289 144 L C 0.628 177.570 176.870 0.120 0.000 1.057 144 L CA 0.446 55.301 54.840 0.024 0.000 0.811 144 L CB 0.826 42.923 42.059 0.063 0.000 1.184 144 L HN 0.729 nan 8.230 nan 0.000 0.429 145 G N 6.451 115.347 108.800 0.161 0.000 2.343 145 G HA2 0.628 4.601 3.960 0.022 0.000 0.319 145 G HA3 0.628 4.601 3.960 0.022 0.000 0.319 145 G C -0.888 173.953 174.900 -0.098 0.000 1.126 145 G CA -0.414 44.793 45.100 0.178 0.000 0.889 145 G HN 0.575 nan 8.290 nan 0.000 0.457 146 I N 1.742 122.237 120.570 -0.125 0.000 2.466 146 I HA 0.323 4.506 4.170 0.022 0.000 0.289 146 I C -0.791 175.208 176.117 -0.197 0.000 1.026 146 I CA -0.686 60.503 61.300 -0.184 0.000 1.078 146 I CB 2.069 40.030 38.000 -0.065 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.884 125.795 119.950 -0.065 0.000 2.389 147 F HA 0.409 4.948 4.527 0.021 0.000 0.337 147 F C -0.044 175.681 175.800 -0.126 0.000 1.112 147 F CA -0.384 57.497 58.000 -0.197 0.000 1.192 147 F CB 0.648 39.183 39.000 -0.776 0.000 1.185 147 F HN 0.161 nan 8.300 nan 0.000 0.552 148 L N 3.203 124.551 121.223 0.209 0.000 2.333 148 L HA 0.453 4.806 4.340 0.022 0.000 0.280 148 L C -0.423 176.574 176.870 0.213 0.000 1.004 148 L CA -0.651 54.295 54.840 0.176 0.000 0.820 148 L CB 1.770 43.942 42.059 0.190 0.000 1.247 148 L HN 0.606 nan 8.230 nan 0.000 0.416 149 K N 2.113 122.617 120.400 0.174 0.000 2.328 149 K HA 0.793 5.126 4.320 0.022 0.000 0.246 149 K C -1.206 175.449 176.600 0.092 0.000 0.955 149 K CA -0.906 55.501 56.287 0.198 0.000 0.817 149 K CB 2.039 34.688 32.500 0.249 0.000 1.208 149 K HN 0.170 nan 8.250 nan 0.000 0.432 150 V N 2.025 121.976 119.914 0.062 0.000 2.488 150 V HA 0.468 4.601 4.120 0.022 0.000 0.277 150 V C 0.658 176.763 176.094 0.018 0.000 1.046 150 V CA 0.853 63.163 62.300 0.017 0.000 0.986 150 V CB 0.307 32.132 31.823 0.002 0.000 0.989 150 V HN 1.114 nan 8.190 nan 0.000 0.475 151 G N 3.611 112.415 108.800 0.006 0.000 2.927 151 G HA2 0.179 4.152 3.960 0.022 0.000 0.111 151 G HA3 0.179 4.152 3.960 0.022 0.000 0.111 151 G C -0.271 174.630 174.900 0.000 0.000 1.198 151 G CA -0.097 45.008 45.100 0.008 0.000 1.382 151 G HN 0.559 nan 8.290 nan 0.000 0.663 152 S N 0.866 116.569 115.700 0.005 0.000 2.592 152 S HA 0.609 5.092 4.470 0.022 0.000 0.271 152 S C 0.676 175.276 174.600 -0.000 0.000 1.326 152 S CA 0.228 58.430 58.200 0.003 0.000 1.024 152 S CB 1.287 64.492 63.200 0.007 0.000 0.921 152 S HN 1.218 nan 8.310 nan 0.000 0.527 153 A N 1.821 124.639 122.820 -0.003 0.000 2.445 153 A HA 0.421 4.754 4.320 0.022 0.000 0.242 153 A C 0.165 177.756 177.584 0.012 0.000 1.075 153 A CA -0.172 51.863 52.037 -0.004 0.000 0.777 153 A CB 0.050 19.048 19.000 -0.004 0.000 1.013 153 A HN 0.565 nan 8.150 nan 0.000 0.493 154 K N 2.719 123.131 120.400 0.020 0.000 2.292 154 K HA 0.453 4.786 4.320 0.022 0.000 0.270 154 K C -2.287 174.351 176.600 0.063 0.000 1.062 154 K CA -2.235 54.079 56.287 0.045 0.000 0.916 154 K CB 1.055 33.593 32.500 0.063 0.000 1.166 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 P HA -0.166 nan 4.420 nan 0.000 0.215 155 P C 0.888 178.249 177.300 0.102 0.000 1.163 155 P CA 1.445 64.584 63.100 0.064 0.000 0.894 155 P CB 0.207 31.933 31.700 0.044 0.000 0.791 156 G N -1.029 107.836 108.800 0.109 0.000 2.586 156 G HA2 -0.187 3.786 3.960 0.022 0.000 0.215 156 G HA3 -0.187 3.786 3.960 0.022 0.000 0.215 156 G C 1.283 176.377 174.900 0.322 0.000 1.128 156 G CA 0.218 45.411 45.100 0.155 0.000 0.774 156 G HN 0.244 nan 8.290 nan 0.000 0.543 157 L N -0.586 120.801 121.223 0.274 0.000 2.463 157 L HA 0.320 4.673 4.340 0.022 0.000 0.219 157 L C 2.478 179.509 176.870 0.267 0.000 1.088 157 L CA 0.959 55.995 54.840 0.327 0.000 0.849 157 L CB 0.017 42.209 42.059 0.223 0.000 1.012 157 L HN 0.152 nan 8.230 nan 0.000 0.468 158 Q N 0.418 120.336 119.800 0.195 0.000 2.152 158 Q HA -0.253 4.100 4.340 0.022 0.000 0.206 158 Q C 2.075 178.180 176.000 0.175 0.000 0.985 158 Q CA 1.933 57.821 55.803 0.142 0.000 0.863 158 Q CB -0.115 28.683 28.738 0.100 0.000 0.904 158 Q HN 0.468 nan 8.270 nan 0.000 0.422 159 K N -1.060 119.505 120.400 0.276 0.000 2.103 159 K HA -0.125 4.208 4.320 0.022 0.000 0.207 159 K C 1.953 178.746 176.600 0.321 0.000 1.048 159 K CA 1.494 57.974 56.287 0.321 0.000 0.930 159 K CB -0.123 32.653 32.500 0.459 0.000 0.716 159 K HN 0.099 nan 8.250 nan 0.000 0.444 160 V N 1.283 121.352 119.914 0.258 0.000 2.307 160 V HA -0.212 3.921 4.120 0.022 0.000 0.245 160 V C 2.380 178.390 176.094 -0.140 0.000 1.045 160 V CA 1.834 64.123 62.300 -0.018 0.000 1.024 160 V CB -0.461 31.391 31.823 0.049 0.000 0.651 160 V HN 0.235 nan 8.190 nan 0.000 0.449 161 V N -1.564 118.346 119.914 -0.007 0.000 2.490 161 V HA -0.199 3.934 4.120 0.022 0.000 0.250 161 V C 1.990 178.033 176.094 -0.085 0.000 1.061 161 V CA 2.219 64.491 62.300 -0.046 0.000 1.064 161 V CB -0.906 30.933 31.823 0.026 0.000 0.670 161 V HN 0.453 nan 8.190 nan 0.000 0.461 162 D N 1.112 121.494 120.400 -0.029 0.000 2.264 162 D HA -0.059 4.594 4.640 0.022 0.000 0.208 162 D C 2.059 178.323 176.300 -0.060 0.000 0.966 162 D CA 1.791 55.775 54.000 -0.027 0.000 0.864 162 D CB 0.226 41.039 40.800 0.022 0.000 0.933 162 D HN 0.678 nan 8.370 nan 0.000 0.499 163 V N -1.928 117.923 119.914 -0.106 0.000 3.650 163 V HA 0.120 4.253 4.120 0.022 0.000 0.271 163 V C 2.134 178.073 176.094 -0.259 0.000 1.281 163 V CA 0.146 62.359 62.300 -0.146 0.000 1.120 163 V CB -0.620 31.125 31.823 -0.129 0.000 0.856 163 V HN 0.022 nan 8.190 nan 0.000 0.443 164 L N 0.273 121.295 121.223 -0.335 0.000 2.187 164 L HA -0.130 4.223 4.340 0.022 0.000 0.213 164 L C 2.374 179.086 176.870 -0.263 0.000 1.100 164 L CA 1.795 56.387 54.840 -0.413 0.000 0.765 164 L CB -0.757 41.019 42.059 -0.472 0.000 0.904 164 L HN 0.349 nan 8.230 nan 0.000 0.437 165 D N -0.358 119.934 120.400 -0.180 0.000 2.219 165 D HA -0.126 4.527 4.640 0.022 0.000 0.205 165 D C 2.251 178.483 176.300 -0.112 0.000 0.970 165 D CA 1.660 55.586 54.000 -0.123 0.000 0.851 165 D CB 0.097 40.845 40.800 -0.087 0.000 0.943 165 D HN 0.415 nan 8.370 nan 0.000 0.488 166 S N 0.414 116.038 115.700 -0.125 0.000 2.562 166 S HA -0.013 4.470 4.470 0.022 0.000 0.221 166 S C 1.535 176.066 174.600 -0.115 0.000 0.975 166 S CA -0.174 57.965 58.200 -0.102 0.000 0.918 166 S CB -0.393 62.755 63.200 -0.088 0.000 0.772 166 S HN 0.436 nan 8.310 nan 0.000 0.531 167 I N -2.361 118.115 120.570 -0.157 0.000 3.326 167 I HA 0.501 4.684 4.170 0.022 0.000 0.336 167 I C 1.039 177.071 176.117 -0.141 0.000 1.543 167 I CA -0.750 60.460 61.300 -0.151 0.000 1.013 167 I CB 0.432 38.310 38.000 -0.203 0.000 1.468 167 I HN -0.046 nan 8.210 nan 0.000 0.515 168 K N 1.848 122.180 120.400 -0.114 0.000 2.103 168 K HA -0.077 4.256 4.320 0.022 0.000 0.207 168 K C 0.798 177.362 176.600 -0.060 0.000 1.048 168 K CA 1.983 58.214 56.287 -0.092 0.000 0.930 168 K CB 0.036 32.494 32.500 -0.070 0.000 0.716 168 K HN 0.702 nan 8.250 nan 0.000 0.444 169 T N -1.379 113.148 114.554 -0.044 0.000 2.945 169 T HA 0.232 4.595 4.350 0.022 0.000 0.286 169 T C -0.562 174.131 174.700 -0.012 0.000 1.025 169 T CA -1.106 60.984 62.100 -0.018 0.000 1.039 169 T CB 1.830 70.693 68.868 -0.008 0.000 1.068 169 T HN 0.101 nan 8.240 nan 0.000 0.497 170 K N 0.244 120.652 120.400 0.013 0.000 2.511 170 K HA 0.307 4.640 4.320 0.022 0.000 0.280 170 K C 1.376 177.981 176.600 0.009 0.000 1.008 170 K CA 1.232 57.532 56.287 0.021 0.000 1.050 170 K CB -0.654 31.869 32.500 0.040 0.000 0.889 170 K HN 1.094 nan 8.250 nan 0.000 0.484 171 G N 3.107 111.914 108.800 0.011 0.000 2.254 171 G HA2 -0.192 3.781 3.960 0.022 0.000 0.225 171 G HA3 -0.192 3.781 3.960 0.022 0.000 0.225 171 G C -0.359 174.537 174.900 -0.008 0.000 1.003 171 G CA -0.271 44.833 45.100 0.005 0.000 0.622 171 G HN 0.544 nan 8.290 nan 0.000 0.507 172 K N 1.579 121.966 120.400 -0.021 0.000 2.270 172 K HA 0.602 4.935 4.320 0.022 0.000 0.276 172 K C 0.478 177.049 176.600 -0.048 0.000 1.023 172 K CA 0.674 56.938 56.287 -0.037 0.000 0.955 172 K CB 1.432 33.902 32.500 -0.051 0.000 0.975 172 K HN 0.919 nan 8.250 nan 0.000 0.471 173 S N -0.396 115.274 115.700 -0.050 0.000 2.579 173 S HA 0.861 5.344 4.470 0.022 0.000 0.272 173 S C -1.289 173.276 174.600 -0.058 0.000 1.141 173 S CA -0.908 57.257 58.200 -0.058 0.000 0.843 173 S CB 2.191 65.369 63.200 -0.037 0.000 1.122 173 S HN 0.641 nan 8.310 nan 0.000 0.468 174 A N 1.022 123.803 122.820 -0.065 0.000 2.572 174 A HA 0.696 5.029 4.320 0.022 0.000 0.295 174 A C -1.407 176.177 177.584 -0.000 0.000 1.072 174 A CA -0.846 51.168 52.037 -0.038 0.000 0.691 174 A CB 0.973 19.941 19.000 -0.053 0.000 1.291 174 A HN 0.812 nan 8.150 nan 0.000 0.404 175 D N 0.403 120.817 120.400 0.023 0.000 2.455 175 D HA 0.307 4.960 4.640 0.022 0.000 0.241 175 D C -1.232 175.152 176.300 0.140 0.000 1.138 175 D CA 1.346 55.373 54.000 0.046 0.000 0.877 175 D CB 0.692 41.504 40.800 0.021 0.000 1.187 175 D HN 0.331 nan 8.370 nan 0.000 0.451 176 F N 1.957 121.849 119.950 -0.097 0.000 2.971 176 F HA 0.086 4.633 4.527 0.034 0.000 0.373 176 F C -0.230 175.514 175.800 -0.092 0.000 1.288 176 F CA -0.592 57.346 58.000 -0.104 0.000 1.204 176 F CB 0.549 39.449 39.000 -0.167 0.000 1.852 176 F HN 0.083 nan 8.300 nan 0.000 0.624 177 T N -0.815 113.611 114.554 -0.214 0.000 2.934 177 T HA 0.391 4.754 4.350 0.022 0.000 0.283 177 T C 0.292 174.853 174.700 -0.231 0.000 1.005 177 T CA -0.393 61.592 62.100 -0.191 0.000 1.041 177 T CB 1.345 70.155 68.868 -0.097 0.000 1.042 177 T HN 0.492 nan 8.240 nan 0.000 0.505 178 N N -1.073 117.544 118.700 -0.137 0.000 2.754 178 N HA -0.178 4.575 4.740 0.022 0.000 0.248 178 N C -1.118 174.336 175.510 -0.094 0.000 1.093 178 N CA 0.443 53.437 53.050 -0.093 0.000 0.699 178 N CB -1.760 36.678 38.487 -0.082 0.000 1.016 178 N HN 0.652 nan 8.380 nan 0.000 0.552 179 F N 1.435 121.243 119.950 -0.237 0.000 2.410 179 F HA 0.346 4.891 4.527 0.030 0.000 0.349 179 F C 0.163 176.022 175.800 0.099 0.000 1.117 179 F CA -1.125 56.791 58.000 -0.139 0.000 1.104 179 F CB 0.789 39.675 39.000 -0.191 0.000 1.122 179 F HN -0.032 nan 8.300 nan 0.000 0.483 180 D N 8.710 128.682 120.400 -0.714 0.000 2.359 180 D HA 0.226 4.879 4.640 0.022 0.000 0.230 180 D C -1.711 174.242 176.300 -0.578 0.000 1.118 180 D CA -2.152 51.599 54.000 -0.415 0.000 0.844 180 D CB 1.785 42.430 40.800 -0.258 0.000 1.059 180 D HN 0.335 nan 8.370 nan 0.000 0.493 181 P HA -0.062 nan 4.420 nan 0.000 0.230 181 P C 1.017 178.350 177.300 0.055 0.000 1.158 181 P CA 0.336 63.471 63.100 0.058 0.000 0.769 181 P CB 0.458 32.165 31.700 0.010 0.000 0.807 182 R N -0.154 120.384 120.500 0.063 0.000 2.193 182 R HA -0.002 4.351 4.340 0.022 0.000 0.229 182 R C 2.365 178.679 176.300 0.023 0.000 1.110 182 R CA 1.181 57.337 56.100 0.094 0.000 0.988 182 R CB -0.872 29.469 30.300 0.069 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.108 108.888 108.800 -0.033 0.000 2.848 183 G HA2 -0.048 3.925 3.960 0.022 0.000 0.208 183 G HA3 -0.048 3.925 3.960 0.022 0.000 0.208 183 G C 1.069 176.003 174.900 0.056 0.000 1.152 183 G CA 0.034 45.130 45.100 -0.006 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.111 121.152 121.223 0.066 0.000 2.693 184 L HA 0.400 4.753 4.340 0.022 0.000 0.235 184 L C 0.412 177.307 176.870 0.042 0.000 1.127 184 L CA -0.171 54.715 54.840 0.078 0.000 0.914 184 L CB 0.182 42.269 42.059 0.046 0.000 1.193 184 L HN 0.039 nan 8.230 nan 0.000 0.502 185 L N 1.949 123.192 121.223 0.034 0.000 2.350 185 L HA 0.362 4.715 4.340 0.022 0.000 0.275 185 L C -1.775 175.096 176.870 0.001 0.000 1.099 185 L CA -1.752 53.095 54.840 0.012 0.000 0.808 185 L CB 0.602 42.663 42.059 0.003 0.000 1.149 185 L HN -0.135 nan 8.230 nan 0.000 0.442 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.150 177.432 177.300 -0.030 0.000 1.276 186 P CA -0.437 62.653 63.100 -0.017 0.000 0.788 186 P CB 0.971 32.655 31.700 -0.028 0.000 1.114 187 E N -0.036 120.145 120.200 -0.033 0.000 2.047 187 E HA -0.081 4.282 4.350 0.022 0.000 0.191 187 E C 0.634 177.202 176.600 -0.054 0.000 0.987 187 E CA 0.603 56.979 56.400 -0.039 0.000 0.799 187 E CB -0.094 29.585 29.700 -0.035 0.000 0.752 187 E HN 0.378 nan 8.360 nan 0.000 0.449 188 S N -0.624 115.032 115.700 -0.072 0.000 2.616 188 S HA 0.282 4.764 4.470 0.022 0.000 0.277 188 S C 0.442 174.987 174.600 -0.093 0.000 1.234 188 S CA -0.721 57.423 58.200 -0.094 0.000 1.028 188 S CB 1.129 64.246 63.200 -0.140 0.000 0.988 188 S HN 0.338 nan 8.310 nan 0.000 0.522 189 L N 2.398 123.575 121.223 -0.076 0.000 2.857 189 L HA 0.315 4.668 4.340 0.022 0.000 0.249 189 L C -0.214 176.670 176.870 0.024 0.000 1.172 189 L CA -0.286 54.536 54.840 -0.031 0.000 0.980 189 L CB 0.050 42.100 42.059 -0.014 0.000 1.299 189 L HN 0.554 nan 8.230 nan 0.000 0.535 190 D N 1.251 121.574 120.400 -0.128 0.000 2.443 190 D HA 0.203 4.856 4.640 0.022 0.000 0.239 190 D C -0.427 175.747 176.300 -0.209 0.000 1.136 190 D CA 0.778 54.631 54.000 -0.246 0.000 0.879 190 D CB 0.756 41.190 40.800 -0.611 0.000 1.195 190 D HN 0.109 nan 8.370 nan 0.000 0.443 191 Y N -1.623 118.594 120.300 -0.139 0.000 2.705 191 Y HA 0.635 5.198 4.550 0.022 0.000 0.332 191 Y C -1.506 174.359 175.900 -0.058 0.000 1.221 191 Y CA -1.462 56.542 58.100 -0.160 0.000 1.059 191 Y CB 1.092 39.521 38.460 -0.050 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.580 122.159 121.300 0.465 0.000 2.689 192 W HA 0.651 5.323 4.660 0.020 0.000 0.340 192 W C -0.805 175.977 176.519 0.440 0.000 1.060 192 W CA -0.791 56.767 57.345 0.353 0.000 1.218 192 W CB 2.274 31.902 29.460 0.279 0.000 1.410 192 W HN 0.724 nan 8.180 nan 0.000 0.528 193 T N 2.226 117.148 114.554 0.615 0.000 2.916 193 T HA 0.676 5.039 4.350 0.022 0.000 0.305 193 T C -1.788 173.190 174.700 0.462 0.000 1.119 193 T CA -0.222 62.160 62.100 0.471 0.000 1.008 193 T CB 1.435 70.519 68.868 0.359 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.648 122.094 120.300 0.244 0.000 2.641 194 Y HA 0.741 5.304 4.550 0.021 0.000 0.333 194 Y C -3.282 172.756 175.900 0.230 0.000 1.174 194 Y CA -2.441 55.780 58.100 0.200 0.000 1.057 194 Y CB 0.602 39.166 38.460 0.174 0.000 1.322 194 Y HN 0.413 nan 8.280 nan 0.000 0.457 195 P HA 0.490 nan 4.420 nan 0.000 0.287 195 P C -0.435 176.934 177.300 0.115 0.000 1.281 195 P CA 0.477 63.610 63.100 0.055 0.000 0.781 195 P CB 1.845 33.613 31.700 0.112 0.000 0.903 196 G N 1.877 110.732 108.800 0.091 0.000 3.003 196 G HA2 0.653 4.626 3.960 0.022 0.000 0.243 196 G HA3 0.653 4.626 3.960 0.022 0.000 0.243 196 G C -0.963 174.096 174.900 0.265 0.000 1.176 196 G CA -0.378 44.898 45.100 0.294 0.000 0.812 196 G HN 0.649 nan 8.290 nan 0.000 0.584 197 S N -1.474 114.464 115.700 0.397 0.000 2.697 197 S HA 0.716 5.199 4.470 0.022 0.000 0.289 197 S C -0.476 174.337 174.600 0.355 0.000 1.149 197 S CA -0.772 57.586 58.200 0.263 0.000 0.850 197 S CB 1.016 64.329 63.200 0.187 0.000 1.151 197 S HN 0.625 nan 8.310 nan 0.000 0.491 198 L N 1.416 122.748 121.223 0.183 0.000 2.483 198 L HA 0.248 4.601 4.340 0.022 0.000 0.275 198 L C 1.662 178.680 176.870 0.247 0.000 1.220 198 L CA 0.107 55.069 54.840 0.204 0.000 0.833 198 L CB 0.497 42.597 42.059 0.068 0.000 1.102 198 L HN 1.090 nan 8.230 nan 0.000 0.490 199 T N -3.662 111.089 114.554 0.328 0.000 3.105 199 T HA 0.098 4.461 4.350 0.022 0.000 0.253 199 T C 0.464 175.304 174.700 0.233 0.000 1.047 199 T CA 0.049 62.330 62.100 0.302 0.000 0.944 199 T CB -0.265 68.809 68.868 0.343 0.000 1.016 199 T HN 0.737 nan 8.240 nan 0.000 0.544 200 T N -1.079 113.469 114.554 -0.010 0.000 2.906 200 T HA 0.646 5.009 4.350 0.022 0.000 0.295 200 T C -3.394 170.790 174.700 -0.860 0.000 1.075 200 T CA -2.446 59.346 62.100 -0.514 0.000 1.005 200 T CB 1.762 70.444 68.868 -0.311 0.000 1.136 200 T HN -0.245 nan 8.240 nan 0.000 0.498 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.546 175.159 177.300 -0.992 0.000 1.193 201 P CA -1.051 61.045 63.100 -1.673 0.000 0.770 201 P CB 0.094 30.174 31.700 -2.701 0.000 0.836 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.206 177.265 177.300 -0.402 0.000 1.225 202 P CA 0.377 63.093 63.100 -0.641 0.000 0.768 202 P CB -0.122 31.442 31.700 -0.228 0.000 1.020 203 L N -2.610 118.393 121.223 -0.367 0.000 3.839 203 L HA -0.208 4.145 4.340 0.022 0.000 0.416 203 L C 0.410 177.253 176.870 -0.045 0.000 1.195 203 L CA 0.057 54.807 54.840 -0.150 0.000 0.946 203 L CB -2.260 39.739 42.059 -0.100 0.000 1.891 203 L HN 0.092 nan 8.230 nan 0.000 0.963 204 L N 0.648 121.833 121.223 -0.063 0.000 2.485 204 L HA 0.017 4.370 4.340 0.022 0.000 0.275 204 L C 1.252 178.122 176.870 0.000 0.000 1.207 204 L CA 0.374 55.193 54.840 -0.035 0.000 0.855 204 L CB 0.163 42.176 42.059 -0.075 0.000 1.114 204 L HN 0.168 nan 8.230 nan 0.000 0.485 205 E N 2.450 122.657 120.200 0.013 0.000 2.122 205 E HA 0.081 4.444 4.350 0.022 0.000 0.288 205 E C 0.211 176.816 176.600 0.008 0.000 1.260 205 E CA -0.233 56.190 56.400 0.039 0.000 1.344 205 E CB 0.068 29.801 29.700 0.054 0.000 1.337 205 E HN 0.728 nan 8.360 nan 0.000 0.484 206 C N -1.412 117.877 119.300 -0.017 0.000 3.386 206 C HA 0.409 4.882 4.460 0.022 0.000 0.279 206 C C 0.497 175.459 174.990 -0.048 0.000 1.508 206 C CA -0.638 58.353 59.018 -0.044 0.000 1.801 206 C CB -0.968 26.713 27.740 -0.097 0.000 2.798 206 C HN 0.147 nan 8.230 nan 0.000 0.605 207 V N 1.756 121.627 119.914 -0.071 0.000 2.547 207 V HA 0.509 4.642 4.120 0.022 0.000 0.299 207 V C 0.080 176.043 176.094 -0.218 0.000 1.040 207 V CA 0.332 62.510 62.300 -0.205 0.000 0.913 207 V CB 1.896 33.466 31.823 -0.421 0.000 0.992 207 V HN 0.428 nan 8.190 nan 0.000 0.449 208 T N 3.986 118.371 114.554 -0.280 0.000 2.853 208 T HA 0.308 4.671 4.350 0.022 0.000 0.317 208 T C -0.567 173.931 174.700 -0.337 0.000 1.059 208 T CA -0.115 61.843 62.100 -0.238 0.000 0.954 208 T CB 0.014 68.763 68.868 -0.199 0.000 0.994 208 T HN 0.553 nan 8.240 nan 0.000 0.479 209 W N 3.448 124.533 121.300 -0.359 0.000 2.238 209 W HA 0.519 5.190 4.660 0.018 0.000 0.321 209 W C 0.131 176.531 176.519 -0.199 0.000 1.293 209 W CA -0.708 56.440 57.345 -0.328 0.000 1.204 209 W CB 0.494 29.620 29.460 -0.556 0.000 1.167 209 W HN 0.451 nan 8.180 nan 0.000 0.553 210 I N 4.618 125.251 120.570 0.106 0.000 2.466 210 I HA 0.176 4.359 4.170 0.022 0.000 0.279 210 I C -0.846 175.342 176.117 0.120 0.000 1.033 210 I CA -0.825 60.484 61.300 0.015 0.000 1.123 210 I CB 0.821 38.656 38.000 -0.275 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.921 126.976 119.914 0.234 0.000 2.347 211 V HA 0.360 4.493 4.120 0.022 0.000 0.280 211 V C 0.397 176.600 176.094 0.182 0.000 1.021 211 V CA -0.599 61.800 62.300 0.164 0.000 0.847 211 V CB 1.478 33.423 31.823 0.203 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.444 212 L N 4.426 125.663 121.223 0.024 0.000 2.416 212 L HA 0.261 4.614 4.340 0.022 0.000 0.272 212 L C 1.688 178.521 176.870 -0.062 0.000 1.161 212 L CA -0.017 54.802 54.840 -0.034 0.000 0.845 212 L CB 0.485 42.511 42.059 -0.055 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.412 122.615 120.400 -0.328 0.000 2.103 213 K HA -0.081 4.251 4.320 0.022 0.000 0.204 213 K C 0.672 177.209 176.600 -0.105 0.000 1.052 213 K CA 0.924 56.948 56.287 -0.438 0.000 0.945 213 K CB 0.254 32.203 32.500 -0.917 0.000 0.722 213 K HN 0.624 nan 8.250 nan 0.000 0.443 214 E N 2.576 122.698 120.200 -0.129 0.000 2.152 214 E HA 0.150 4.513 4.350 0.022 0.000 0.285 214 E C -2.361 174.236 176.600 -0.004 0.000 1.043 214 E CA -2.536 53.828 56.400 -0.060 0.000 0.839 214 E CB 1.015 30.659 29.700 -0.092 0.000 1.069 214 E HN 0.164 nan 8.360 nan 0.000 0.399 215 P HA 0.187 nan 4.420 nan 0.000 0.278 215 P C -0.236 177.078 177.300 0.023 0.000 1.258 215 P CA -0.356 62.747 63.100 0.006 0.000 0.811 215 P CB 0.952 32.592 31.700 -0.100 0.000 1.063 216 I N -2.448 118.146 120.570 0.040 0.000 2.607 216 I HA 0.535 4.718 4.170 0.022 0.000 0.305 216 I C -0.282 175.870 176.117 0.058 0.000 0.995 216 I CA -0.816 60.511 61.300 0.046 0.000 1.148 216 I CB 1.779 39.813 38.000 0.057 0.000 1.323 216 I HN 0.071 nan 8.210 nan 0.000 0.461 217 S N 3.498 119.226 115.700 0.047 0.000 2.541 217 S HA 0.697 5.180 4.470 0.022 0.000 0.283 217 S C -0.209 174.406 174.600 0.025 0.000 1.196 217 S CA -0.659 57.565 58.200 0.041 0.000 1.062 217 S CB 1.761 64.980 63.200 0.033 0.000 1.009 217 S HN 0.639 nan 8.310 nan 0.000 0.502 218 V N 0.213 120.128 119.914 0.002 0.000 3.040 218 V HA 0.873 5.006 4.120 0.022 0.000 0.312 218 V C 0.031 176.093 176.094 -0.054 0.000 1.115 218 V CA -1.154 61.122 62.300 -0.041 0.000 0.998 218 V CB 1.561 33.321 31.823 -0.106 0.000 1.042 218 V HN 0.861 nan 8.190 nan 0.000 0.433 219 S N 1.000 116.660 115.700 -0.067 0.000 2.632 219 S HA 0.326 4.809 4.470 0.022 0.000 0.267 219 S C 1.320 175.868 174.600 -0.088 0.000 1.276 219 S CA 0.406 58.571 58.200 -0.059 0.000 0.998 219 S CB 1.315 64.488 63.200 -0.046 0.000 0.953 219 S HN 1.335 nan 8.310 nan 0.000 0.547 220 S N 0.808 116.470 115.700 -0.063 0.000 2.370 220 S HA -0.159 4.324 4.470 0.022 0.000 0.226 220 S C 1.565 176.114 174.600 -0.086 0.000 1.033 220 S CA 1.846 60.006 58.200 -0.066 0.000 1.011 220 S CB -0.844 62.333 63.200 -0.038 0.000 0.852 220 S HN 0.816 nan 8.310 nan 0.000 0.457 221 E N 1.022 121.179 120.200 -0.073 0.000 2.110 221 E HA -0.120 4.243 4.350 0.022 0.000 0.193 221 E C 2.347 178.881 176.600 -0.110 0.000 0.988 221 E CA 1.215 57.571 56.400 -0.073 0.000 0.804 221 E CB -0.209 29.461 29.700 -0.049 0.000 0.745 221 E HN 0.624 nan 8.360 nan 0.000 0.458 222 Q N 0.090 119.804 119.800 -0.144 0.000 2.046 222 Q HA -0.124 4.229 4.340 0.022 0.000 0.200 222 Q C 2.497 178.249 176.000 -0.414 0.000 0.975 222 Q CA 1.827 57.500 55.803 -0.217 0.000 0.836 222 Q CB -0.219 28.393 28.738 -0.209 0.000 0.896 222 Q HN 0.424 nan 8.270 nan 0.000 0.428 223 V N -1.603 118.043 119.914 -0.448 0.000 2.515 223 V HA -0.177 3.956 4.120 0.022 0.000 0.250 223 V C 2.047 177.939 176.094 -0.337 0.000 1.058 223 V CA 1.073 63.015 62.300 -0.597 0.000 1.064 223 V CB -0.612 30.992 31.823 -0.364 0.000 0.675 223 V HN 0.255 nan 8.190 nan 0.000 0.461 224 L N 0.410 121.523 121.223 -0.183 0.000 2.079 224 L HA -0.151 4.202 4.340 0.022 0.000 0.210 224 L C 2.749 179.578 176.870 -0.069 0.000 1.081 224 L CA 2.323 57.110 54.840 -0.088 0.000 0.752 224 L CB -1.196 40.828 42.059 -0.058 0.000 0.896 224 L HN 0.467 nan 8.230 nan 0.000 0.433 225 K N -1.322 119.029 120.400 -0.082 0.000 2.147 225 K HA -0.178 4.155 4.320 0.022 0.000 0.205 225 K C 2.040 178.629 176.600 -0.017 0.000 1.049 225 K CA 0.962 57.223 56.287 -0.043 0.000 0.936 225 K CB -0.174 32.303 32.500 -0.039 0.000 0.722 225 K HN 0.078 nan 8.250 nan 0.000 0.446 226 F N 1.581 121.278 119.950 -0.422 0.000 2.126 226 F HA -0.132 4.417 4.527 0.036 0.000 0.299 226 F C 2.025 177.579 175.800 -0.409 0.000 1.096 226 F CA 1.237 58.814 58.000 -0.704 0.000 1.255 226 F CB -0.537 37.668 39.000 -1.324 0.000 0.997 226 F HN -0.064 nan 8.300 nan 0.000 0.479 227 R N 0.126 120.627 120.500 0.002 0.000 2.357 227 R HA -0.082 4.271 4.340 0.022 0.000 0.202 227 R C 1.479 177.840 176.300 0.102 0.000 1.047 227 R CA 0.577 56.785 56.100 0.180 0.000 1.034 227 R CB -0.252 30.143 30.300 0.159 0.000 0.875 227 R HN 0.282 nan 8.270 nan 0.000 0.473 228 K N 0.272 120.688 120.400 0.027 0.000 2.374 228 K HA 0.153 4.486 4.320 0.022 0.000 0.196 228 K C 0.223 176.811 176.600 -0.019 0.000 1.023 228 K CA 0.003 56.291 56.287 0.000 0.000 1.103 228 K CB 0.391 32.876 32.500 -0.025 0.000 0.848 228 K HN 0.088 nan 8.250 nan 0.000 0.528 229 L N 1.247 122.463 121.223 -0.013 0.000 2.453 229 L HA 0.101 4.454 4.340 0.022 0.000 0.261 229 L C 0.070 176.907 176.870 -0.056 0.000 1.179 229 L CA -0.154 54.664 54.840 -0.036 0.000 0.813 229 L CB 0.483 42.545 42.059 0.006 0.000 1.110 229 L HN 0.121 nan 8.230 nan 0.000 0.466 230 N N -0.011 118.652 118.700 -0.060 0.000 2.361 230 N HA 0.260 5.013 4.740 0.022 0.000 0.302 230 N C -0.028 175.469 175.510 -0.023 0.000 1.074 230 N CA -0.691 52.331 53.050 -0.046 0.000 0.850 230 N CB 1.683 40.174 38.487 0.008 0.000 1.228 230 N HN 0.375 nan 8.380 nan 0.000 0.491 231 F N 0.702 120.680 119.950 0.046 0.000 2.234 231 F HA -0.052 4.468 4.527 -0.012 0.000 0.296 231 F C 1.692 177.493 175.800 0.000 0.000 1.089 231 F CA 0.383 58.398 58.000 0.025 0.000 1.343 231 F CB -0.253 38.763 39.000 0.027 0.000 1.040 231 F HN 0.508 nan 8.300 nan 0.000 0.498 232 N N 0.807 119.630 118.700 0.204 0.000 2.399 232 N HA 0.147 4.900 4.740 0.022 0.000 0.250 232 N C 0.406 175.952 175.510 0.060 0.000 1.272 232 N CA 0.383 53.495 53.050 0.103 0.000 0.928 232 N CB 0.651 39.187 38.487 0.082 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.748 108.073 108.800 0.036 0.000 2.502 233 G HA2 0.143 4.116 3.960 0.022 0.000 0.305 233 G HA3 0.143 4.116 3.960 0.022 0.000 0.305 233 G C -0.397 174.512 174.900 0.014 0.000 1.190 233 G CA -0.599 44.513 45.100 0.020 0.000 0.933 233 G HN 0.752 nan 8.290 nan 0.000 0.503 234 E N -0.717 119.487 120.200 0.006 0.000 2.437 234 E HA 0.304 4.667 4.350 0.022 0.000 0.263 234 E C 1.361 177.964 176.600 0.005 0.000 1.030 234 E CA 0.989 57.391 56.400 0.003 0.000 0.934 234 E CB 0.154 29.852 29.700 -0.004 0.000 0.943 234 E HN 1.068 nan 8.360 nan 0.000 0.444 235 G N 3.086 111.889 108.800 0.005 0.000 2.162 235 G HA2 -0.285 3.688 3.960 0.022 0.000 0.260 235 G HA3 -0.285 3.688 3.960 0.022 0.000 0.260 235 G C -0.133 174.772 174.900 0.009 0.000 0.976 235 G CA 0.594 45.697 45.100 0.006 0.000 0.655 235 G HN 0.579 nan 8.290 nan 0.000 0.533 236 E N 0.172 120.380 120.200 0.014 0.000 2.263 236 E HA 0.496 4.859 4.350 0.022 0.000 0.264 236 E C -2.603 174.011 176.600 0.024 0.000 0.923 236 E CA -2.344 54.066 56.400 0.018 0.000 0.802 236 E CB 1.391 31.103 29.700 0.020 0.000 1.228 236 E HN 0.049 nan 8.360 nan 0.000 0.417 237 P HA -0.091 nan 4.420 nan 0.000 0.264 237 P C -0.786 176.540 177.300 0.044 0.000 1.183 237 P CA 0.387 63.505 63.100 0.031 0.000 0.763 237 P CB 0.361 32.080 31.700 0.031 0.000 0.807 238 E N 2.568 122.794 120.200 0.043 0.000 2.324 238 E HA 0.016 4.379 4.350 0.022 0.000 0.271 238 E C -0.431 176.214 176.600 0.076 0.000 1.028 238 E CA -0.095 56.337 56.400 0.052 0.000 0.890 238 E CB 0.310 30.033 29.700 0.038 0.000 1.004 238 E HN 0.342 nan 8.360 nan 0.000 0.431 239 E N 5.622 125.886 120.200 0.108 0.000 2.255 239 E HA 0.193 4.556 4.350 0.022 0.000 0.256 239 E C -0.816 175.880 176.600 0.160 0.000 0.887 239 E CA -0.611 55.891 56.400 0.170 0.000 0.782 239 E CB 0.806 30.649 29.700 0.238 0.000 1.214 239 E HN 0.570 nan 8.360 nan 0.000 0.417 240 L N 4.221 125.509 121.223 0.107 0.000 2.490 240 L HA 0.144 4.497 4.340 0.022 0.000 0.274 240 L C 0.868 177.625 176.870 -0.189 0.000 1.201 240 L CA 0.371 55.218 54.840 0.012 0.000 0.869 240 L CB 0.402 42.495 42.059 0.057 0.000 1.123 240 L HN 0.583 nan 8.230 nan 0.000 0.484 241 M N 6.021 125.355 119.600 -0.444 0.000 2.557 241 M HA 0.321 4.814 4.480 0.022 0.000 0.328 241 M C -0.785 175.311 176.300 -0.341 0.000 1.423 241 M CA -0.323 54.323 55.300 -1.090 0.000 1.418 241 M CB -0.107 32.084 32.600 -0.683 0.000 1.381 241 M HN 0.465 nan 8.290 nan 0.000 0.467 242 V N 0.930 120.700 119.914 -0.240 0.000 3.078 242 V HA 0.563 4.696 4.120 0.022 0.000 0.311 242 V C -0.361 175.733 176.094 -0.001 0.000 1.138 242 V CA -0.951 61.344 62.300 -0.008 0.000 1.007 242 V CB 1.941 33.873 31.823 0.181 0.000 1.045 242 V HN 0.746 nan 8.190 nan 0.000 0.432 243 D N 2.253 122.672 120.400 0.032 0.000 2.689 243 D HA -0.153 4.500 4.640 0.022 0.000 0.237 243 D C 0.241 176.341 176.300 -0.333 0.000 1.148 243 D CA 1.347 55.401 54.000 0.089 0.000 0.656 243 D CB -0.858 39.988 40.800 0.078 0.000 1.050 243 D HN 1.060 nan 8.370 nan 0.000 0.426 244 N N 0.402 118.829 118.700 -0.456 0.000 3.052 244 N HA 0.054 4.807 4.740 0.022 0.000 0.302 244 N C -0.048 175.109 175.510 -0.588 0.000 1.332 244 N CA -0.526 51.843 53.050 -1.135 0.000 1.129 244 N CB -0.438 37.576 38.487 -0.788 0.000 1.436 244 N HN 0.437 nan 8.380 nan 0.000 0.536 245 W N -0.486 120.651 121.300 -0.272 0.000 2.761 245 W HA 0.547 5.219 4.660 0.020 0.000 0.340 245 W C -0.499 176.128 176.519 0.179 0.000 1.072 245 W CA -1.093 56.259 57.345 0.011 0.000 1.215 245 W CB 0.769 30.247 29.460 0.029 0.000 1.420 245 W HN -0.129 nan 8.180 nan 0.000 0.519 246 R N 2.873 123.596 120.500 0.372 0.000 2.368 246 R HA 0.448 4.801 4.340 0.022 0.000 0.302 246 R C -2.335 174.116 176.300 0.251 0.000 1.002 246 R CA -1.504 54.702 56.100 0.178 0.000 0.929 246 R CB 1.317 31.729 30.300 0.186 0.000 1.073 246 R HN 0.096 nan 8.270 nan 0.000 0.464 247 P HA 0.043 nan 4.420 nan 0.000 0.272 247 P C -1.083 176.268 177.300 0.085 0.000 1.223 247 P CA -0.128 63.096 63.100 0.207 0.000 0.784 247 P CB 0.804 32.550 31.700 0.077 0.000 0.923 248 A N 2.616 125.474 122.820 0.064 0.000 2.531 248 A HA 0.106 4.439 4.320 0.022 0.000 0.236 248 A C 0.242 177.812 177.584 -0.024 0.000 1.062 248 A CA 0.305 52.331 52.037 -0.018 0.000 0.760 248 A CB -0.338 18.643 19.000 -0.032 0.000 0.995 248 A HN 0.422 nan 8.150 nan 0.000 0.501 249 Q N 0.801 120.576 119.800 -0.041 0.000 2.241 249 Q HA 0.475 4.828 4.340 0.022 0.000 0.262 249 Q C -2.522 173.459 176.000 -0.032 0.000 1.014 249 Q CA -2.059 53.730 55.803 -0.023 0.000 0.885 249 Q CB 0.254 28.994 28.738 0.004 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA -0.018 nan 4.420 nan 0.000 0.265 250 P C 0.479 177.767 177.300 -0.021 0.000 1.193 250 P CA -0.090 62.997 63.100 -0.023 0.000 0.765 250 P CB 0.487 32.179 31.700 -0.013 0.000 0.823 251 L N 3.329 124.529 121.223 -0.039 0.000 2.156 251 L HA -0.081 4.272 4.340 0.022 0.000 0.208 251 L C 0.934 177.804 176.870 0.000 0.000 1.095 251 L CA 1.615 56.430 54.840 -0.042 0.000 0.770 251 L CB -0.600 41.416 42.059 -0.073 0.000 0.914 251 L HN 0.323 nan 8.230 nan 0.000 0.439 252 K N -0.387 120.013 120.400 0.000 0.000 1.898 252 K HA -0.332 4.001 4.320 0.022 0.000 0.256 252 K C 0.405 177.017 176.600 0.019 0.000 1.652 252 K CA 1.785 58.080 56.287 0.013 0.000 0.589 252 K CB -1.720 30.796 32.500 0.027 0.000 0.785 252 K HN 0.513 nan 8.250 nan 0.000 0.824 253 N N 2.556 121.274 118.700 0.030 0.000 3.105 253 N HA 0.019 4.772 4.740 0.022 0.000 0.309 253 N C -0.141 175.400 175.510 0.050 0.000 1.291 253 N CA 0.084 53.155 53.050 0.035 0.000 1.153 253 N CB -0.110 38.398 38.487 0.035 0.000 1.447 253 N HN 0.127 nan 8.380 nan 0.000 0.555 254 R N 0.514 121.044 120.500 0.050 0.000 2.771 254 R HA 0.341 4.694 4.340 0.022 0.000 0.274 254 R C -1.013 175.321 176.300 0.056 0.000 0.987 254 R CA -0.745 55.400 56.100 0.076 0.000 0.908 254 R CB 2.062 32.434 30.300 0.120 0.000 1.213 254 R HN 0.191 nan 8.270 nan 0.000 0.468 255 Q N 2.287 122.135 119.800 0.080 0.000 2.353 255 Q HA 0.458 4.811 4.340 0.022 0.000 0.268 255 Q C -1.202 174.859 176.000 0.102 0.000 1.045 255 Q CA -0.655 55.186 55.803 0.063 0.000 0.811 255 Q CB 1.706 30.478 28.738 0.056 0.000 1.305 255 Q HN 0.546 nan 8.270 nan 0.000 0.447 256 I N 3.652 124.262 120.570 0.067 0.000 2.331 256 I HA 0.323 4.506 4.170 0.022 0.000 0.292 256 I C -0.326 175.873 176.117 0.135 0.000 0.998 256 I CA -0.474 60.896 61.300 0.117 0.000 1.267 256 I CB 1.264 39.260 38.000 -0.007 0.000 1.386 256 I HN 0.435 nan 8.210 nan 0.000 0.476 257 K N 4.957 125.478 120.400 0.201 0.000 2.156 257 K HA 0.814 5.147 4.320 0.022 0.000 0.254 257 K C -0.689 176.041 176.600 0.217 0.000 0.950 257 K CA -0.667 55.712 56.287 0.154 0.000 0.849 257 K CB 2.171 34.737 32.500 0.110 0.000 1.100 257 K HN 0.665 nan 8.250 nan 0.000 0.434 258 A N 0.555 123.434 122.820 0.098 0.000 2.355 258 A HA 0.334 4.667 4.320 0.022 0.000 0.324 258 A C 0.538 178.020 177.584 -0.169 0.000 1.117 258 A CA -0.683 51.337 52.037 -0.029 0.000 0.785 258 A CB 1.159 20.013 19.000 -0.243 0.000 1.254 258 A HN 0.767 nan 8.150 nan 0.000 0.453 259 S N 0.323 115.837 115.700 -0.311 0.000 2.593 259 S HA 0.306 4.789 4.470 0.022 0.000 0.217 259 S C 0.120 174.819 174.600 0.164 0.000 0.966 259 S CA 0.261 58.291 58.200 -0.284 0.000 0.914 259 S CB -0.720 61.946 63.200 -0.891 0.000 0.776 259 S HN 1.164 nan 8.310 nan 0.000 0.523 260 F N 0.819 120.787 119.950 0.030 0.000 2.603 260 F HA 0.953 5.493 4.527 0.021 0.000 0.317 260 F C -0.746 174.971 175.800 -0.139 0.000 1.066 260 F CA -1.590 56.390 58.000 -0.033 0.000 0.941 260 F CB 1.067 39.974 39.000 -0.156 0.000 1.291 260 F HN -0.049 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.126 120.400 -0.456 0.000 2.780 261 K HA 0.000 4.333 4.320 0.022 0.000 0.191 261 K CA 0.000 55.964 56.287 -0.539 0.000 0.838 261 K CB 0.000 31.872 32.500 -1.047 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543