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 1ici_1_A DATA FIRST_RESID -10 DATA SEQUENCE GSHHHHHHGS HMDEKLLKTI AESKYLVALT GAGVSAESGI PTFRGKDGLW DATA SEQUENCE NRYRPEELAN PQAFAKDPEK VWKWYAWRME KVFNAQPNKA HQAFAELERL DATA SEQUENCE GVLKCLITQN VDDLHERAGS RNVIHLHGSL RVVRCTSCNN SFEVESAPKI DATA SEQUENCE PPLPKCDKCG SLLRPGVVWF GEMLPPDVLD RAMREVERAD VIIVAGTSAV DATA SEQUENCE VQPAASLPLI VKQRGGAIIE INPDETPLTP IADYSLRGKA GEVMDELVRH DATA SEQUENCE VRKALS 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -10 G C 0.000 174.786 174.900 -0.190 0.000 0.946 -10 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 -9 S N -1.578 114.056 115.700 -0.110 0.000 2.481 -9 S HA -0.015 4.452 4.470 -0.004 0.000 0.231 -9 S C 1.431 176.015 174.600 -0.026 0.000 0.996 -9 S CA 1.723 59.847 58.200 -0.126 0.000 0.942 -9 S CB -0.266 62.906 63.200 -0.047 0.000 0.768 -9 S HN 0.546 nan 8.310 nan 0.000 0.520 -8 H N -1.276 117.861 119.070 0.111 0.000 2.594 -8 H HA 0.328 4.882 4.556 -0.003 0.000 0.279 -8 H C 0.631 176.078 175.328 0.200 0.000 1.042 -8 H CA 0.180 56.319 56.048 0.152 0.000 1.177 -8 H CB 0.240 30.059 29.762 0.095 0.000 1.524 -8 H HN 0.449 nan 8.280 nan 0.000 0.537 -7 H N -0.225 118.908 119.070 0.106 0.000 2.676 -7 H HA 0.115 4.668 4.556 -0.004 0.000 0.238 -7 H C -0.544 174.805 175.328 0.034 0.000 1.276 -7 H CA -0.570 55.523 56.048 0.075 0.000 0.983 -7 H CB -0.047 29.740 29.762 0.042 0.000 2.000 -7 H HN 0.352 nan 8.280 nan 0.000 0.584 -6 H N 1.044 120.108 119.070 -0.009 0.000 2.964 -6 H HA -0.002 4.553 4.556 -0.002 0.000 0.328 -6 H C 0.139 175.339 175.328 -0.213 0.000 1.030 -6 H CA 0.887 56.840 56.048 -0.159 0.000 1.445 -6 H CB 0.294 30.005 29.762 -0.084 0.000 1.449 -6 H HN 0.406 nan 8.280 nan 0.000 0.581 -5 H N 3.508 122.398 119.070 -0.299 0.000 2.505 -5 H HA 0.242 4.796 4.556 -0.003 0.000 0.338 -5 H C -0.876 174.267 175.328 -0.308 0.000 1.057 -5 H CA -0.900 55.025 56.048 -0.204 0.000 1.202 -5 H CB 0.417 30.060 29.762 -0.198 0.000 1.466 -5 H HN 0.745 nan 8.280 nan 0.000 0.499 -4 H N 4.133 123.039 119.070 -0.273 0.000 2.472 -4 H HA 0.291 4.845 4.556 -0.003 0.000 0.338 -4 H C 0.159 175.398 175.328 -0.147 0.000 1.133 -4 H CA -0.483 55.458 56.048 -0.179 0.000 1.216 -4 H CB 0.978 30.601 29.762 -0.233 0.000 1.497 -4 H HN 0.643 nan 8.280 nan 0.000 0.500 -3 H N 0.366 119.441 119.070 0.008 0.000 2.797 -3 H HA 0.530 5.084 4.556 -0.003 0.000 0.372 -3 H C 0.171 175.391 175.328 -0.181 0.000 1.168 -3 H CA -1.349 54.645 56.048 -0.090 0.000 1.163 -3 H CB 0.961 30.707 29.762 -0.027 0.000 1.778 -3 H HN 0.813 nan 8.280 nan 0.000 0.551 -2 G N -0.232 108.375 108.800 -0.321 0.000 2.491 -2 G HA2 0.280 4.238 3.960 -0.004 0.000 0.242 -2 G HA3 0.280 4.238 3.960 -0.004 0.000 0.242 -2 G C 0.414 175.354 174.900 0.067 0.000 1.266 -2 G CA -0.009 44.946 45.100 -0.243 0.000 0.844 -2 G HN 0.711 nan 8.290 nan 0.000 0.571 -1 S N -0.018 115.629 115.700 -0.088 0.000 2.819 -1 S HA 0.309 4.777 4.470 -0.004 0.000 0.249 -1 S C 0.180 174.661 174.600 -0.198 0.000 1.030 -1 S CA -0.497 57.633 58.200 -0.117 0.000 1.052 -1 S CB -0.027 63.019 63.200 -0.257 0.000 1.017 -1 S HN 0.707 nan 8.310 nan 0.000 0.576 0 H N 0.028 119.210 119.070 0.187 0.000 2.907 0 H HA 0.492 5.046 4.556 -0.003 0.000 0.361 0 H C -0.372 175.004 175.328 0.080 0.000 1.194 0 H CA -1.325 54.788 56.048 0.108 0.000 1.152 0 H CB 0.805 30.615 29.762 0.081 0.000 1.867 0 H HN 0.031 nan 8.280 nan 0.000 0.561 1 M N 3.456 123.149 119.600 0.155 0.000 3.436 1 M HA 0.068 4.546 4.480 -0.004 0.000 0.240 1 M C -0.785 175.550 176.300 0.058 0.000 1.469 1 M CA -0.146 55.164 55.300 0.016 0.000 1.622 1 M CB -1.460 31.089 32.600 -0.085 0.000 1.098 1 M HN 0.660 nan 8.290 nan 0.000 0.568 2 D N 0.164 120.621 120.400 0.095 0.000 2.529 2 D HA 0.183 4.821 4.640 -0.004 0.000 0.273 2 D C 0.663 177.001 176.300 0.063 0.000 1.197 2 D CA -0.503 53.561 54.000 0.107 0.000 1.070 2 D CB 0.764 41.669 40.800 0.174 0.000 1.134 2 D HN 0.326 nan 8.370 nan 0.000 0.590 3 E N -0.802 119.440 120.200 0.069 0.000 2.152 3 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 3 E C 1.645 178.270 176.600 0.042 0.000 0.983 3 E CA 0.628 57.058 56.400 0.049 0.000 0.818 3 E CB -0.006 29.721 29.700 0.045 0.000 0.758 3 E HN 0.464 nan 8.360 nan 0.000 0.467 4 K N 1.090 121.537 120.400 0.079 0.000 2.097 4 K HA -0.155 4.162 4.320 -0.004 0.000 0.205 4 K C 2.217 178.827 176.600 0.017 0.000 1.050 4 K CA 0.578 56.925 56.287 0.100 0.000 0.938 4 K CB -0.027 32.596 32.500 0.204 0.000 0.718 4 K HN 0.006 nan 8.250 nan 0.000 0.442 5 L N 1.432 122.572 121.223 -0.140 0.000 1.994 5 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 5 L C 1.882 178.609 176.870 -0.238 0.000 1.071 5 L CA 1.639 56.173 54.840 -0.509 0.000 0.745 5 L CB -0.474 41.146 42.059 -0.731 0.000 0.892 5 L HN 0.227 nan 8.230 nan 0.000 0.431 6 L N -0.467 120.680 121.223 -0.126 0.000 2.079 6 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 6 L C 2.676 179.525 176.870 -0.036 0.000 1.081 6 L CA 1.653 56.457 54.840 -0.060 0.000 0.752 6 L CB -0.659 41.401 42.059 0.001 0.000 0.896 6 L HN 0.348 nan 8.230 nan 0.000 0.433 7 K N -0.424 119.964 120.400 -0.020 0.000 2.097 7 K HA -0.143 4.174 4.320 -0.004 0.000 0.205 7 K C 2.046 178.645 176.600 -0.001 0.000 1.050 7 K CA 1.616 57.904 56.287 0.000 0.000 0.938 7 K CB 0.023 32.535 32.500 0.020 0.000 0.718 7 K HN 0.198 nan 8.250 nan 0.000 0.442 8 T N 1.324 115.871 114.554 -0.012 0.000 2.788 8 T HA -0.080 4.268 4.350 -0.004 0.000 0.268 8 T C 1.773 176.467 174.700 -0.010 0.000 1.044 8 T CA 1.235 63.337 62.100 0.003 0.000 1.139 8 T CB -0.054 68.822 68.868 0.013 0.000 0.867 8 T HN 0.174 nan 8.240 nan 0.000 0.454 9 I N 0.982 121.528 120.570 -0.039 0.000 2.286 9 I HA -0.065 4.103 4.170 -0.004 0.000 0.245 9 I C 2.850 178.955 176.117 -0.020 0.000 1.104 9 I CA 0.900 62.180 61.300 -0.034 0.000 1.397 9 I CB -0.370 37.596 38.000 -0.057 0.000 1.072 9 I HN 0.161 nan 8.210 nan 0.000 0.417 10 A N 0.426 123.236 122.820 -0.017 0.000 1.930 10 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 10 A C 1.985 179.568 177.584 -0.001 0.000 1.175 10 A CA 1.408 53.440 52.037 -0.009 0.000 0.627 10 A CB -0.431 18.567 19.000 -0.005 0.000 0.815 10 A HN 0.477 nan 8.150 nan 0.000 0.443 11 E N 0.878 121.082 120.200 0.005 0.000 2.463 11 E HA 0.071 4.419 4.350 -0.004 0.000 0.193 11 E C 0.228 176.841 176.600 0.021 0.000 1.041 11 E CA 0.198 56.606 56.400 0.014 0.000 0.879 11 E CB 0.088 29.799 29.700 0.018 0.000 0.997 11 E HN 0.643 nan 8.360 nan 0.000 0.478 12 S N 0.740 116.452 115.700 0.019 0.000 2.572 12 S HA 0.101 4.569 4.470 -0.004 0.000 0.279 12 S C 0.765 175.388 174.600 0.038 0.000 1.341 12 S CA -0.380 57.839 58.200 0.032 0.000 1.043 12 S CB 1.453 64.667 63.200 0.024 0.000 0.887 12 S HN 0.075 nan 8.310 nan 0.000 0.516 13 K N 0.699 121.141 120.400 0.069 0.000 2.323 13 K HA 0.128 4.446 4.320 -0.004 0.000 0.197 13 K C -0.564 176.131 176.600 0.159 0.000 1.043 13 K CA 0.539 56.881 56.287 0.093 0.000 0.997 13 K CB 0.159 32.716 32.500 0.095 0.000 0.807 13 K HN 0.750 nan 8.250 nan 0.000 0.497 14 Y N 1.106 121.411 120.300 0.008 0.000 2.532 14 Y HA 0.247 4.794 4.550 -0.004 0.000 0.318 14 Y C -1.449 174.454 175.900 0.006 0.000 1.138 14 Y CA -0.760 57.343 58.100 0.005 0.000 1.306 14 Y CB 0.628 39.090 38.460 0.003 0.000 1.106 14 Y HN -0.119 nan 8.280 nan 0.000 0.588 15 L N 5.352 126.515 121.223 -0.100 0.000 2.331 15 L HA 0.739 5.077 4.340 -0.004 0.000 0.278 15 L C -0.468 176.333 176.870 -0.115 0.000 1.106 15 L CA -0.502 54.306 54.840 -0.054 0.000 0.824 15 L CB 0.541 42.575 42.059 -0.041 0.000 1.142 15 L HN 0.373 nan 8.230 nan 0.000 0.443 16 V N 2.055 121.952 119.914 -0.028 0.000 3.155 16 V HA 1.019 5.137 4.120 -0.004 0.000 0.313 16 V C -0.589 175.488 176.094 -0.028 0.000 1.162 16 V CA -0.358 61.916 62.300 -0.044 0.000 1.048 16 V CB 1.560 33.392 31.823 0.014 0.000 1.092 16 V HN 0.915 nan 8.190 nan 0.000 0.447 17 A N 1.484 124.254 122.820 -0.084 0.000 2.498 17 A HA 0.926 5.244 4.320 -0.004 0.000 0.298 17 A C -1.446 176.022 177.584 -0.193 0.000 1.075 17 A CA -0.635 51.329 52.037 -0.122 0.000 0.714 17 A CB 1.797 20.674 19.000 -0.206 0.000 1.299 17 A HN 1.839 nan 8.150 nan 0.000 0.407 18 L N 1.772 122.897 121.223 -0.163 0.000 2.372 18 L HA 0.744 5.082 4.340 -0.004 0.000 0.274 18 L C -0.004 176.771 176.870 -0.159 0.000 0.988 18 L CA 0.237 54.982 54.840 -0.157 0.000 0.833 18 L CB 1.849 43.857 42.059 -0.084 0.000 1.236 18 L HN 0.912 nan 8.230 nan 0.000 0.410 19 T N 1.397 115.837 114.554 -0.191 0.000 2.912 19 T HA 0.953 5.301 4.350 -0.004 0.000 0.288 19 T C 0.073 174.751 174.700 -0.036 0.000 1.030 19 T CA -0.237 61.799 62.100 -0.106 0.000 1.020 19 T CB 1.756 70.566 68.868 -0.095 0.000 1.056 19 T HN 0.827 nan 8.240 nan 0.000 0.480 20 G N -0.436 108.369 108.800 0.008 0.000 3.013 20 G HA2 0.607 4.565 3.960 -0.004 0.000 0.278 20 G HA3 0.607 4.565 3.960 -0.004 0.000 0.278 20 G C 0.973 175.901 174.900 0.047 0.000 1.353 20 G CA -0.551 44.570 45.100 0.034 0.000 1.043 20 G HN 1.028 nan 8.290 nan 0.000 0.523 21 A N -0.806 122.052 122.820 0.064 0.000 2.084 21 A HA 0.054 4.372 4.320 -0.004 0.000 0.221 21 A C 2.446 180.038 177.584 0.013 0.000 1.161 21 A CA 2.388 54.453 52.037 0.046 0.000 0.653 21 A CB -0.844 18.193 19.000 0.062 0.000 0.802 21 A HN 1.215 nan 8.150 nan 0.000 0.457 22 G N -1.012 107.798 108.800 0.017 0.000 2.470 22 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.220 22 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.220 22 G C 1.354 176.247 174.900 -0.011 0.000 1.121 22 G CA 0.974 46.075 45.100 0.003 0.000 0.766 22 G HN 0.332 nan 8.290 nan 0.000 0.553 23 V N 0.551 120.461 119.914 -0.006 0.000 2.913 23 V HA -0.059 4.058 4.120 -0.004 0.000 0.260 23 V C 2.484 178.480 176.094 -0.164 0.000 1.098 23 V CA 1.997 64.264 62.300 -0.056 0.000 1.121 23 V CB 0.240 32.069 31.823 0.010 0.000 0.714 23 V HN 0.346 nan 8.190 nan 0.000 0.487 24 S N -0.833 114.849 115.700 -0.031 0.000 2.523 24 S HA 0.280 4.747 4.470 -0.004 0.000 0.217 24 S C 2.026 176.628 174.600 0.003 0.000 0.996 24 S CA 0.485 58.724 58.200 0.065 0.000 0.921 24 S CB 0.541 63.794 63.200 0.088 0.000 0.829 24 S HN 0.575 nan 8.310 nan 0.000 0.495 25 A N 2.198 124.998 122.820 -0.033 0.000 1.986 25 A HA -0.169 4.149 4.320 -0.004 0.000 0.220 25 A C 1.661 179.224 177.584 -0.034 0.000 1.171 25 A CA 1.385 53.395 52.037 -0.046 0.000 0.640 25 A CB -0.401 18.574 19.000 -0.041 0.000 0.811 25 A HN 0.537 nan 8.150 nan 0.000 0.451 26 E N -0.196 119.988 120.200 -0.027 0.000 2.494 26 E HA 0.088 4.436 4.350 -0.004 0.000 0.193 26 E C 0.837 177.439 176.600 0.004 0.000 1.074 26 E CA 0.279 56.668 56.400 -0.018 0.000 0.867 26 E CB 0.095 29.778 29.700 -0.028 0.000 0.924 26 E HN 0.482 nan 8.360 nan 0.000 0.502 27 S N -0.725 114.987 115.700 0.019 0.000 2.539 27 S HA 0.209 4.677 4.470 -0.004 0.000 0.221 27 S C 1.178 175.767 174.600 -0.018 0.000 0.987 27 S CA 0.368 58.586 58.200 0.030 0.000 0.929 27 S CB 1.157 64.409 63.200 0.086 0.000 0.832 27 S HN 0.481 nan 8.310 nan 0.000 0.492 28 G N 1.703 110.481 108.800 -0.036 0.000 2.179 28 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.220 28 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.220 28 G C -0.119 174.716 174.900 -0.108 0.000 0.990 28 G CA -0.457 44.606 45.100 -0.062 0.000 0.646 28 G HN 0.393 nan 8.290 nan 0.000 0.517 29 I N 2.014 122.515 120.570 -0.116 0.000 2.361 29 I HA 0.323 4.491 4.170 -0.004 0.000 0.282 29 I C -2.092 173.906 176.117 -0.198 0.000 1.075 29 I CA -2.992 58.195 61.300 -0.188 0.000 1.205 29 I CB 0.070 37.968 38.000 -0.171 0.000 1.406 29 I HN -0.135 nan 8.210 nan 0.000 0.481 30 P HA 0.119 nan 4.420 nan 0.000 0.269 30 P C 0.326 177.428 177.300 -0.330 0.000 1.215 30 P CA 0.016 62.996 63.100 -0.200 0.000 0.780 30 P CB 0.385 32.003 31.700 -0.136 0.000 0.898 31 T N -1.451 112.982 114.554 -0.202 0.000 2.899 31 T HA 0.210 4.558 4.350 -0.004 0.000 0.295 31 T C 0.747 175.329 174.700 -0.196 0.000 1.033 31 T CA -0.143 61.854 62.100 -0.171 0.000 1.084 31 T CB -0.041 68.811 68.868 -0.027 0.000 0.979 31 T HN 0.135 nan 8.240 nan 0.000 0.532 32 F N 0.597 120.622 119.950 0.125 0.000 2.456 32 F HA 0.210 4.735 4.527 -0.004 0.000 0.298 32 F C 1.892 177.764 175.800 0.121 0.000 1.104 32 F CA -0.097 58.000 58.000 0.161 0.000 1.435 32 F CB -0.475 38.661 39.000 0.226 0.000 1.078 32 F HN 0.596 nan 8.300 nan 0.000 0.546 33 R N 0.297 120.936 120.500 0.231 0.000 3.405 33 R HA -0.242 4.096 4.340 -0.004 0.000 0.258 33 R C 1.193 177.584 176.300 0.152 0.000 1.030 33 R CA 0.377 56.567 56.100 0.151 0.000 0.691 33 R CB -2.251 28.110 30.300 0.103 0.000 1.093 33 R HN 0.600 nan 8.270 nan 0.000 0.448 34 G N -1.069 107.841 108.800 0.182 0.000 2.199 34 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.254 34 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.254 34 G C 0.018 174.990 174.900 0.121 0.000 0.982 34 G CA 0.711 45.885 45.100 0.122 0.000 0.632 34 G HN 0.379 nan 8.290 nan 0.000 0.529 35 K N 0.244 120.762 120.400 0.196 0.000 2.316 35 K HA 0.472 4.790 4.320 -0.004 0.000 0.251 35 K C 0.709 177.493 176.600 0.306 0.000 0.934 35 K CA -0.204 56.193 56.287 0.182 0.000 0.802 35 K CB 1.588 34.183 32.500 0.159 0.000 1.171 35 K HN 0.153 nan 8.250 nan 0.000 0.426 36 D N 0.849 121.370 120.400 0.202 0.000 2.309 36 D HA -0.090 4.547 4.640 -0.004 0.000 0.212 36 D C 1.108 177.782 176.300 0.624 0.000 0.968 36 D CA 1.094 55.242 54.000 0.245 0.000 0.882 36 D CB 0.056 40.869 40.800 0.021 0.000 0.918 36 D HN 0.812 nan 8.370 nan 0.000 0.503 37 G N -0.462 108.601 108.800 0.439 0.000 2.212 37 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.266 37 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.266 37 G C 0.674 175.505 174.900 -0.116 0.000 0.978 37 G CA 0.771 46.095 45.100 0.373 0.000 0.632 37 G HN 0.443 nan 8.290 nan 0.000 0.537 38 L N -1.453 119.550 121.223 -0.367 0.000 2.488 38 L HA 0.546 4.884 4.340 -0.004 0.000 0.186 38 L C 2.127 178.680 176.870 -0.528 0.000 1.124 38 L CA 1.308 55.605 54.840 -0.904 0.000 0.838 38 L CB -0.557 40.680 42.059 -1.370 0.000 1.107 38 L HN 0.295 nan 8.230 nan 0.000 0.494 39 W N -0.100 121.114 121.300 -0.143 0.000 2.704 39 W HA 0.187 4.845 4.660 -0.004 0.000 0.266 39 W C 0.334 176.773 176.519 -0.134 0.000 1.266 39 W CA 0.060 57.338 57.345 -0.111 0.000 1.377 39 W CB -0.377 29.047 29.460 -0.059 0.000 1.082 39 W HN 0.292 nan 8.180 nan 0.000 0.608 40 N N 0.614 119.395 118.700 0.135 0.000 2.758 40 N HA -0.216 4.522 4.740 -0.004 0.000 0.248 40 N C 0.588 176.059 175.510 -0.064 0.000 1.076 40 N CA 1.403 54.482 53.050 0.049 0.000 0.696 40 N CB -1.477 37.032 38.487 0.036 0.000 0.979 40 N HN 0.481 nan 8.380 nan 0.000 0.550 41 R N -1.867 118.491 120.500 -0.237 0.000 2.521 41 R HA 0.172 4.510 4.340 -0.004 0.000 0.289 41 R C -0.215 175.743 176.300 -0.571 0.000 0.936 41 R CA 0.013 55.836 56.100 -0.461 0.000 1.089 41 R CB 0.342 30.250 30.300 -0.653 0.000 1.348 41 R HN 0.136 nan 8.270 nan 0.000 0.536 42 Y N 1.352 121.586 120.300 -0.109 0.000 2.468 42 Y HA 0.501 5.049 4.550 -0.004 0.000 0.342 42 Y C 0.289 176.090 175.900 -0.164 0.000 1.021 42 Y CA -1.460 56.531 58.100 -0.181 0.000 1.079 42 Y CB 1.160 39.437 38.460 -0.306 0.000 1.226 42 Y HN -0.327 nan 8.280 nan 0.000 0.460 43 R N 2.330 122.833 120.500 0.005 0.000 2.539 43 R HA 0.148 4.486 4.340 -0.004 0.000 0.275 43 R C -1.878 174.343 176.300 -0.132 0.000 1.077 43 R CA -1.493 54.588 56.100 -0.033 0.000 1.097 43 R CB 0.271 30.549 30.300 -0.036 0.000 1.018 43 R HN 0.408 nan 8.270 nan 0.000 0.483 44 P HA -0.282 nan 4.420 nan 0.000 0.216 44 P C 0.840 177.970 177.300 -0.284 0.000 1.154 44 P CA 1.424 64.329 63.100 -0.324 0.000 0.865 44 P CB 0.040 31.626 31.700 -0.189 0.000 0.789 45 E N 0.591 120.708 120.200 -0.138 0.000 2.273 45 E HA -0.245 4.103 4.350 -0.004 0.000 0.198 45 E C 1.307 177.808 176.600 -0.165 0.000 1.002 45 E CA 1.278 57.614 56.400 -0.106 0.000 0.828 45 E CB -0.898 28.750 29.700 -0.087 0.000 0.747 45 E HN 0.417 nan 8.360 nan 0.000 0.491 46 E N 0.246 120.311 120.200 -0.226 0.000 2.358 46 E HA 0.018 4.366 4.350 -0.004 0.000 0.195 46 E C 1.856 178.206 176.600 -0.418 0.000 1.010 46 E CA 0.455 56.701 56.400 -0.256 0.000 0.856 46 E CB 0.143 29.731 29.700 -0.187 0.000 0.795 46 E HN 0.332 nan 8.360 nan 0.000 0.504 47 L N -0.420 120.476 121.223 -0.544 0.000 2.467 47 L HA 0.228 4.566 4.340 -0.004 0.000 0.213 47 L C 1.299 177.883 176.870 -0.477 0.000 1.053 47 L CA 0.015 54.483 54.840 -0.620 0.000 0.847 47 L CB 0.331 41.774 42.059 -1.026 0.000 1.075 47 L HN -0.120 nan 8.230 nan 0.000 0.479 48 A N 1.518 124.123 122.820 -0.357 0.000 3.063 48 A HA 0.266 4.584 4.320 -0.004 0.000 0.263 48 A C -0.218 176.952 177.584 -0.689 0.000 1.736 48 A CA 0.078 51.872 52.037 -0.406 0.000 1.408 48 A CB -0.963 18.220 19.000 0.305 0.000 1.108 48 A HN 0.359 nan 8.150 nan 0.000 0.621 49 N N 1.637 119.719 118.700 -1.030 0.000 2.371 49 N HA 0.256 4.994 4.740 -0.004 0.000 0.280 49 N C -2.773 172.425 175.510 -0.520 0.000 1.084 49 N CA -1.471 51.292 53.050 -0.477 0.000 0.892 49 N CB 2.301 40.643 38.487 -0.242 0.000 1.653 49 N HN 0.014 nan 8.380 nan 0.000 0.480 50 P HA -0.111 nan 4.420 nan 0.000 0.217 50 P C 0.738 178.072 177.300 0.057 0.000 1.150 50 P CA 1.398 64.568 63.100 0.117 0.000 0.832 50 P CB 0.700 32.530 31.700 0.216 0.000 0.787 51 Q N 0.625 120.420 119.800 -0.009 0.000 2.020 51 Q HA -0.082 4.256 4.340 -0.004 0.000 0.202 51 Q C 2.567 178.531 176.000 -0.061 0.000 0.982 51 Q CA 2.260 58.050 55.803 -0.021 0.000 0.838 51 Q CB -1.682 27.036 28.738 -0.034 0.000 0.899 51 Q HN 0.222 nan 8.270 nan 0.000 0.423 52 A N -0.159 122.581 122.820 -0.132 0.000 1.908 52 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 52 A C 2.002 179.497 177.584 -0.148 0.000 1.181 52 A CA 1.468 53.392 52.037 -0.188 0.000 0.627 52 A CB -0.891 17.934 19.000 -0.291 0.000 0.818 52 A HN 0.431 nan 8.150 nan 0.000 0.445 53 F N 0.845 120.618 119.950 -0.296 0.000 2.134 53 F HA -0.028 4.497 4.527 -0.004 0.000 0.299 53 F C 2.511 178.279 175.800 -0.052 0.000 1.097 53 F CA 1.122 59.007 58.000 -0.191 0.000 1.264 53 F CB -0.389 38.483 39.000 -0.212 0.000 1.001 53 F HN 0.249 nan 8.300 nan 0.000 0.479 54 A N 0.063 122.924 122.820 0.068 0.000 1.902 54 A HA -0.230 4.087 4.320 -0.004 0.000 0.217 54 A C 2.312 179.840 177.584 -0.093 0.000 1.181 54 A CA 1.910 53.951 52.037 0.007 0.000 0.623 54 A CB -0.816 18.224 19.000 0.066 0.000 0.818 54 A HN 0.448 nan 8.150 nan 0.000 0.443 55 K N -1.382 118.960 120.400 -0.096 0.000 2.057 55 K HA -0.139 4.178 4.320 -0.004 0.000 0.206 55 K C -0.282 176.236 176.600 -0.138 0.000 1.050 55 K CA 1.510 57.733 56.287 -0.106 0.000 0.935 55 K CB 0.099 32.537 32.500 -0.104 0.000 0.715 55 K HN 0.354 nan 8.250 nan 0.000 0.439 56 D N -0.843 119.448 120.400 -0.183 0.000 2.517 56 D HA 0.185 4.822 4.640 -0.004 0.000 0.263 56 D C -2.309 173.860 176.300 -0.218 0.000 1.233 56 D CA -2.001 51.893 54.000 -0.176 0.000 0.849 56 D CB 1.388 42.088 40.800 -0.167 0.000 1.261 56 D HN -0.123 nan 8.370 nan 0.000 0.516 57 P HA -0.150 nan 4.420 nan 0.000 0.216 57 P C 1.209 178.520 177.300 0.018 0.000 1.150 57 P CA 0.968 63.767 63.100 -0.502 0.000 0.843 57 P CB 0.509 31.913 31.700 -0.494 0.000 0.787 58 E N -0.022 120.211 120.200 0.054 0.000 2.072 58 E HA -0.214 4.133 4.350 -0.004 0.000 0.191 58 E C 2.091 178.841 176.600 0.249 0.000 0.985 58 E CA 1.056 57.562 56.400 0.177 0.000 0.801 58 E CB -0.199 29.562 29.700 0.101 0.000 0.750 58 E HN 0.061 nan 8.360 nan 0.000 0.452 59 K N 0.169 120.649 120.400 0.133 0.000 2.001 59 K HA -0.110 4.207 4.320 -0.004 0.000 0.208 59 K C 2.073 178.862 176.600 0.315 0.000 1.048 59 K CA 1.403 57.783 56.287 0.154 0.000 0.932 59 K CB -0.051 32.341 32.500 -0.181 0.000 0.715 59 K HN 0.055 nan 8.250 nan 0.000 0.437 60 V N 0.143 120.179 119.914 0.204 0.000 2.392 60 V HA -0.252 3.866 4.120 -0.004 0.000 0.249 60 V C 1.879 178.343 176.094 0.617 0.000 1.059 60 V CA 1.888 64.403 62.300 0.360 0.000 1.051 60 V CB -0.549 31.447 31.823 0.288 0.000 0.658 60 V HN 0.468 nan 8.190 nan 0.000 0.455 61 W N 0.211 121.808 121.300 0.495 0.000 2.436 61 W HA -0.071 4.587 4.660 -0.004 0.000 0.284 61 W C 2.568 179.335 176.519 0.413 0.000 1.225 61 W CA 0.960 58.592 57.345 0.478 0.000 1.271 61 W CB 0.063 29.730 29.460 0.346 0.000 1.114 61 W HN 0.102 nan 8.180 nan 0.000 0.559 62 K N -1.170 119.617 120.400 0.646 0.000 2.097 62 K HA -0.230 4.088 4.320 -0.004 0.000 0.205 62 K C 1.699 178.588 176.600 0.481 0.000 1.050 62 K CA 1.513 58.097 56.287 0.495 0.000 0.938 62 K CB -0.599 32.177 32.500 0.461 0.000 0.718 62 K HN 0.143 nan 8.250 nan 0.000 0.442 63 W N 0.637 122.139 121.300 0.337 0.000 2.378 63 W HA -0.176 4.481 4.660 -0.004 0.000 0.313 63 W C 1.626 178.258 176.519 0.189 0.000 1.197 63 W CA 1.326 58.779 57.345 0.180 0.000 1.304 63 W CB -0.628 28.930 29.460 0.162 0.000 1.148 63 W HN 0.032 nan 8.180 nan 0.000 0.494 64 Y N 0.191 120.693 120.300 0.337 0.000 2.274 64 Y HA -0.140 4.408 4.550 -0.004 0.000 0.290 64 Y C 2.591 178.573 175.900 0.136 0.000 1.145 64 Y CA 2.056 60.205 58.100 0.082 0.000 1.203 64 Y CB -1.093 37.367 38.460 -0.000 0.000 0.984 64 Y HN 0.018 nan 8.280 nan 0.000 0.533 65 A N -0.829 122.263 122.820 0.453 0.000 1.930 65 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 65 A C 1.912 179.584 177.584 0.146 0.000 1.175 65 A CA 1.342 53.571 52.037 0.320 0.000 0.627 65 A CB -1.215 17.994 19.000 0.348 0.000 0.815 65 A HN 0.733 nan 8.150 nan 0.000 0.443 66 W N 0.990 122.273 121.300 -0.030 0.000 2.379 66 W HA -0.156 4.502 4.660 -0.004 0.000 0.307 66 W C 2.244 178.643 176.519 -0.201 0.000 1.200 66 W CA 1.878 59.155 57.345 -0.114 0.000 1.297 66 W CB -0.243 29.136 29.460 -0.135 0.000 1.140 66 W HN 0.233 nan 8.180 nan 0.000 0.507 67 R N -0.275 119.995 120.500 -0.383 0.000 2.073 67 R HA -0.185 4.153 4.340 -0.004 0.000 0.234 67 R C 2.377 178.337 176.300 -0.566 0.000 1.134 67 R CA 2.193 57.886 56.100 -0.678 0.000 0.952 67 R CB -0.843 29.099 30.300 -0.596 0.000 0.850 67 R HN 0.293 nan 8.270 nan 0.000 0.433 68 M N 0.392 119.716 119.600 -0.459 0.000 2.073 68 M HA -0.235 4.242 4.480 -0.004 0.000 0.258 68 M C 2.396 178.092 176.300 -1.007 0.000 1.070 68 M CA 1.771 56.585 55.300 -0.810 0.000 1.103 68 M CB -0.346 31.905 32.600 -0.582 0.000 1.321 68 M HN 0.187 nan 8.290 nan 0.000 0.405 69 E N 0.569 120.448 120.200 -0.535 0.000 2.085 69 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 69 E C 1.854 178.280 176.600 -0.290 0.000 0.994 69 E CA 1.460 57.676 56.400 -0.306 0.000 0.801 69 E CB 0.083 29.704 29.700 -0.131 0.000 0.743 69 E HN 0.447 nan 8.360 nan 0.000 0.453 70 K N -0.084 120.063 120.400 -0.421 0.000 2.057 70 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 70 K C 2.190 178.625 176.600 -0.274 0.000 1.050 70 K CA 1.162 57.224 56.287 -0.374 0.000 0.935 70 K CB 0.003 32.151 32.500 -0.587 0.000 0.715 70 K HN 0.046 nan 8.250 nan 0.000 0.439 71 V N 1.214 120.931 119.914 -0.328 0.000 2.270 71 V HA -0.216 3.901 4.120 -0.004 0.000 0.245 71 V C 1.993 178.113 176.094 0.043 0.000 1.043 71 V CA 1.700 63.898 62.300 -0.170 0.000 1.014 71 V CB -0.507 31.207 31.823 -0.181 0.000 0.645 71 V HN 0.274 nan 8.190 nan 0.000 0.447 72 F N 0.318 120.211 119.950 -0.095 0.000 2.202 72 F HA -0.185 4.339 4.527 -0.004 0.000 0.301 72 F C 2.158 177.919 175.800 -0.064 0.000 1.082 72 F CA 0.905 58.865 58.000 -0.066 0.000 1.313 72 F CB -0.249 38.726 39.000 -0.042 0.000 1.024 72 F HN 0.316 nan 8.300 nan 0.000 0.495 73 N N 0.300 119.062 118.700 0.104 0.000 2.353 73 N HA 0.124 4.861 4.740 -0.004 0.000 0.185 73 N C 0.515 176.024 175.510 -0.001 0.000 1.098 73 N CA 0.266 53.338 53.050 0.037 0.000 0.872 73 N CB 0.095 38.586 38.487 0.007 0.000 0.970 73 N HN 0.035 nan 8.380 nan 0.000 0.467 74 A N 0.546 123.355 122.820 -0.017 0.000 2.296 74 A HA 0.400 4.718 4.320 -0.004 0.000 0.264 74 A C 0.250 177.818 177.584 -0.026 0.000 1.097 74 A CA -0.135 51.881 52.037 -0.036 0.000 0.811 74 A CB 0.669 19.630 19.000 -0.064 0.000 1.072 74 A HN -0.015 nan 8.150 nan 0.000 0.495 75 Q N -0.293 119.493 119.800 -0.024 0.000 2.377 75 Q HA 0.446 4.784 4.340 -0.004 0.000 0.271 75 Q C -2.670 173.322 176.000 -0.013 0.000 1.077 75 Q CA -2.040 53.751 55.803 -0.020 0.000 0.820 75 Q CB 1.331 30.067 28.738 -0.003 0.000 1.347 75 Q HN 0.394 nan 8.270 nan 0.000 0.444 76 P HA -0.021 nan 4.420 nan 0.000 0.266 76 P C -0.462 176.960 177.300 0.204 0.000 1.195 76 P CA 0.086 63.199 63.100 0.022 0.000 0.768 76 P CB 0.510 32.195 31.700 -0.025 0.000 0.838 77 N N 1.513 120.465 118.700 0.420 0.000 2.566 77 N HA 0.212 4.950 4.740 -0.004 0.000 0.299 77 N C 0.725 176.283 175.510 0.080 0.000 1.277 77 N CA -0.450 52.687 53.050 0.145 0.000 0.965 77 N CB 0.352 38.871 38.487 0.054 0.000 1.142 77 N HN 0.096 nan 8.380 nan 0.000 0.596 78 K N -1.082 119.324 120.400 0.010 0.000 2.152 78 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 78 K C 1.769 178.336 176.600 -0.054 0.000 1.048 78 K CA 1.529 57.806 56.287 -0.017 0.000 0.933 78 K CB -0.445 32.034 32.500 -0.034 0.000 0.721 78 K HN 0.605 nan 8.250 nan 0.000 0.447 79 A N 0.991 123.749 122.820 -0.103 0.000 1.855 79 A HA -0.189 4.129 4.320 -0.004 0.000 0.215 79 A C 1.717 179.305 177.584 0.007 0.000 1.191 79 A CA 1.500 53.451 52.037 -0.143 0.000 0.613 79 A CB -0.839 18.075 19.000 -0.143 0.000 0.829 79 A HN 0.344 nan 8.150 nan 0.000 0.442 80 H N -0.587 118.588 119.070 0.175 0.000 2.319 80 H HA -0.176 4.378 4.556 -0.003 0.000 0.297 80 H C 2.379 177.828 175.328 0.203 0.000 1.097 80 H CA 2.004 58.199 56.048 0.244 0.000 1.285 80 H CB -0.100 29.704 29.762 0.069 0.000 1.368 80 H HN 0.606 nan 8.280 nan 0.000 0.495 81 Q N 0.058 119.984 119.800 0.209 0.000 2.084 81 Q HA -0.116 4.222 4.340 -0.004 0.000 0.202 81 Q C 2.667 178.704 176.000 0.061 0.000 0.978 81 Q CA 1.078 56.952 55.803 0.117 0.000 0.844 81 Q CB -0.071 28.707 28.738 0.067 0.000 0.898 81 Q HN 0.527 nan 8.270 nan 0.000 0.426 82 A N 0.257 123.065 122.820 -0.021 0.000 1.902 82 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 82 A C 1.806 179.305 177.584 -0.141 0.000 1.181 82 A CA 1.192 53.148 52.037 -0.134 0.000 0.623 82 A CB -0.818 18.018 19.000 -0.273 0.000 0.818 82 A HN 0.347 nan 8.150 nan 0.000 0.443 83 F N 0.046 120.019 119.950 0.039 0.000 2.146 83 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 83 F C 2.823 178.633 175.800 0.016 0.000 1.096 83 F CA 0.950 58.963 58.000 0.022 0.000 1.275 83 F CB -0.240 38.789 39.000 0.049 0.000 1.008 83 F HN 0.279 nan 8.300 nan 0.000 0.480 84 A N -0.291 122.665 122.820 0.226 0.000 1.883 84 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 84 A C 2.215 179.841 177.584 0.070 0.000 1.186 84 A CA 1.708 53.824 52.037 0.132 0.000 0.624 84 A CB -0.673 18.400 19.000 0.123 0.000 0.822 84 A HN 0.263 nan 8.150 nan 0.000 0.444 85 E N -0.438 119.790 120.200 0.047 0.000 2.049 85 E HA -0.202 4.145 4.350 -0.004 0.000 0.198 85 E C 1.953 178.556 176.600 0.005 0.000 1.007 85 E CA 1.361 57.769 56.400 0.014 0.000 0.809 85 E CB -0.461 29.234 29.700 -0.008 0.000 0.749 85 E HN 0.443 nan 8.360 nan 0.000 0.450 86 L N 1.507 122.730 121.223 -0.001 0.000 2.187 86 L HA -0.159 4.178 4.340 -0.004 0.000 0.213 86 L C 2.252 179.124 176.870 0.002 0.000 1.100 86 L CA 1.736 56.572 54.840 -0.007 0.000 0.765 86 L CB -0.330 41.721 42.059 -0.014 0.000 0.904 86 L HN 0.163 nan 8.230 nan 0.000 0.437 87 E N -0.983 119.228 120.200 0.020 0.000 2.112 87 E HA -0.210 4.137 4.350 -0.004 0.000 0.190 87 E C 2.358 178.955 176.600 -0.006 0.000 0.979 87 E CA 0.330 56.731 56.400 0.001 0.000 0.814 87 E CB -0.063 29.644 29.700 0.011 0.000 0.762 87 E HN 0.387 nan 8.360 nan 0.000 0.460 88 R N 0.556 121.059 120.500 0.005 0.000 2.081 88 R HA -0.094 4.244 4.340 -0.004 0.000 0.235 88 R C 2.271 178.567 176.300 -0.005 0.000 1.131 88 R CA 1.006 57.106 56.100 0.002 0.000 0.960 88 R CB -0.245 30.059 30.300 0.007 0.000 0.856 88 R HN 0.263 nan 8.270 nan 0.000 0.436 89 L N -0.024 121.194 121.223 -0.008 0.000 2.633 89 L HA 0.008 4.346 4.340 -0.004 0.000 0.235 89 L C 1.354 178.213 176.870 -0.017 0.000 1.163 89 L CA 0.784 55.617 54.840 -0.012 0.000 0.859 89 L CB -0.114 41.937 42.059 -0.013 0.000 0.973 89 L HN 0.618 nan 8.230 nan 0.000 0.451 90 G N -0.930 107.856 108.800 -0.023 0.000 2.184 90 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.264 90 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.264 90 G C 0.811 175.681 174.900 -0.050 0.000 0.975 90 G CA 0.578 45.658 45.100 -0.033 0.000 0.642 90 G HN 0.197 nan 8.290 nan 0.000 0.536 91 V N 0.055 119.942 119.914 -0.046 0.000 2.302 91 V HA 0.217 4.335 4.120 -0.004 0.000 0.243 91 V C 1.571 177.612 176.094 -0.088 0.000 1.036 91 V CA 1.501 63.768 62.300 -0.055 0.000 1.020 91 V CB -0.281 31.521 31.823 -0.036 0.000 0.657 91 V HN 0.446 nan 8.190 nan 0.000 0.453 92 L N 1.423 122.605 121.223 -0.069 0.000 2.369 92 L HA 0.242 4.579 4.340 -0.004 0.000 0.279 92 L C 1.140 177.919 176.870 -0.151 0.000 1.108 92 L CA 0.388 55.178 54.840 -0.083 0.000 0.852 92 L CB 0.478 42.535 42.059 -0.003 0.000 1.169 92 L HN -0.019 nan 8.230 nan 0.000 0.452 93 K N 3.691 123.923 120.400 -0.279 0.000 2.211 93 K HA 0.170 4.488 4.320 -0.004 0.000 0.201 93 K C 0.078 176.547 176.600 -0.219 0.000 1.052 93 K CA 0.512 56.575 56.287 -0.374 0.000 0.973 93 K CB -0.204 31.706 32.500 -0.983 0.000 0.766 93 K HN 0.628 nan 8.250 nan 0.000 0.466 94 C N 0.752 119.948 119.300 -0.173 0.000 3.181 94 C HA 0.459 4.917 4.460 -0.004 0.000 0.362 94 C C -2.073 172.834 174.990 -0.139 0.000 1.125 94 C CA -1.154 57.799 59.018 -0.108 0.000 1.265 94 C CB 0.937 28.655 27.740 -0.038 0.000 1.632 94 C HN 0.248 nan 8.230 nan 0.000 0.525 95 L N 6.509 127.622 121.223 -0.184 0.000 2.319 95 L HA 0.683 5.021 4.340 -0.004 0.000 0.281 95 L C -0.743 175.952 176.870 -0.291 0.000 1.005 95 L CA -0.344 54.314 54.840 -0.305 0.000 0.828 95 L CB 1.121 42.905 42.059 -0.458 0.000 1.227 95 L HN 0.717 nan 8.230 nan 0.000 0.415 96 I N 4.108 124.518 120.570 -0.267 0.000 2.336 96 I HA 0.350 4.517 4.170 -0.004 0.000 0.292 96 I C 0.291 176.236 176.117 -0.286 0.000 0.991 96 I CA -0.178 60.983 61.300 -0.231 0.000 1.227 96 I CB 1.927 39.835 38.000 -0.153 0.000 1.366 96 I HN 0.570 nan 8.210 nan 0.000 0.466 97 T N 4.031 118.397 114.554 -0.314 0.000 2.893 97 T HA 0.312 4.660 4.350 -0.004 0.000 0.291 97 T C 0.272 174.799 174.700 -0.289 0.000 1.028 97 T CA -0.401 61.536 62.100 -0.273 0.000 0.995 97 T CB 1.726 70.458 68.868 -0.226 0.000 1.051 97 T HN 0.671 nan 8.240 nan 0.000 0.470 98 Q N 1.484 121.145 119.800 -0.231 0.000 2.384 98 Q HA 0.194 4.532 4.340 -0.004 0.000 0.207 98 Q C 0.114 176.096 176.000 -0.031 0.000 0.904 98 Q CA -0.166 55.427 55.803 -0.350 0.000 0.933 98 Q CB 0.266 28.887 28.738 -0.195 0.000 1.077 98 Q HN 0.481 nan 8.270 nan 0.000 0.522 99 N N 0.884 119.598 118.700 0.023 0.000 2.479 99 N HA -0.024 4.713 4.740 -0.004 0.000 0.257 99 N C 0.658 176.303 175.510 0.223 0.000 1.232 99 N CA 0.113 53.236 53.050 0.121 0.000 0.920 99 N CB 1.330 39.873 38.487 0.093 0.000 1.105 99 N HN -0.001 nan 8.380 nan 0.000 0.444 100 V N -2.501 117.540 119.914 0.211 0.000 3.621 100 V HA 0.145 4.263 4.120 -0.004 0.000 0.285 100 V C 0.275 176.445 176.094 0.128 0.000 1.346 100 V CA -0.275 62.142 62.300 0.196 0.000 1.104 100 V CB -0.893 31.028 31.823 0.163 0.000 0.913 100 V HN 0.588 nan 8.190 nan 0.000 0.432 101 D N 0.926 121.401 120.400 0.125 0.000 2.383 101 D HA 0.212 4.850 4.640 -0.004 0.000 0.248 101 D C 0.308 176.676 176.300 0.113 0.000 1.170 101 D CA 0.071 54.113 54.000 0.069 0.000 0.977 101 D CB 0.597 41.395 40.800 -0.003 0.000 1.120 101 D HN 0.310 nan 8.370 nan 0.000 0.481 102 D N -0.013 120.421 120.400 0.055 0.000 2.559 102 D HA 0.030 4.667 4.640 -0.004 0.000 0.234 102 D C 1.140 177.408 176.300 -0.053 0.000 1.226 102 D CA -0.264 53.762 54.000 0.044 0.000 0.830 102 D CB -0.475 40.333 40.800 0.014 0.000 1.028 102 D HN 0.411 nan 8.370 nan 0.000 0.492 103 L N -0.450 120.649 121.223 -0.207 0.000 2.217 103 L HA -0.042 4.295 4.340 -0.004 0.000 0.211 103 L C 2.062 178.657 176.870 -0.459 0.000 1.107 103 L CA 0.898 55.433 54.840 -0.509 0.000 0.783 103 L CB -0.505 40.925 42.059 -1.047 0.000 0.919 103 L HN 0.149 nan 8.230 nan 0.000 0.442 104 H N -0.326 118.668 119.070 -0.126 0.000 2.363 104 H HA -0.131 4.423 4.556 -0.004 0.000 0.301 104 H C 2.202 177.538 175.328 0.014 0.000 1.074 104 H CA 1.202 57.264 56.048 0.023 0.000 1.354 104 H CB 0.317 30.091 29.762 0.020 0.000 1.397 104 H HN 0.242 nan 8.280 nan 0.000 0.516 105 E N 0.560 120.841 120.200 0.134 0.000 2.031 105 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 105 E C 2.097 178.717 176.600 0.033 0.000 0.994 105 E CA 0.840 57.288 56.400 0.080 0.000 0.800 105 E CB 0.007 29.747 29.700 0.066 0.000 0.752 105 E HN 0.262 nan 8.360 nan 0.000 0.447 106 R N -0.054 120.441 120.500 -0.009 0.000 2.241 106 R HA -0.007 4.331 4.340 -0.004 0.000 0.224 106 R C 1.915 178.211 176.300 -0.007 0.000 1.101 106 R CA 0.887 56.971 56.100 -0.026 0.000 0.995 106 R CB -0.137 30.128 30.300 -0.059 0.000 0.870 106 R HN 0.142 nan 8.270 nan 0.000 0.463 107 A N -0.500 122.330 122.820 0.017 0.000 2.123 107 A HA 0.151 4.469 4.320 -0.004 0.000 0.214 107 A C 1.450 179.076 177.584 0.069 0.000 1.152 107 A CA 1.137 53.213 52.037 0.064 0.000 0.728 107 A CB 0.205 19.296 19.000 0.153 0.000 0.814 107 A HN 0.432 nan 8.150 nan 0.000 0.464 108 G N -1.643 107.193 108.800 0.061 0.000 2.192 108 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.193 108 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.193 108 G C 0.234 175.167 174.900 0.057 0.000 0.999 108 G CA 0.105 45.235 45.100 0.050 0.000 0.659 108 G HN 0.539 nan 8.290 nan 0.000 0.503 109 S N 0.650 116.399 115.700 0.083 0.000 2.516 109 S HA 0.339 4.806 4.470 -0.004 0.000 0.282 109 S C 1.523 176.145 174.600 0.036 0.000 1.286 109 S CA -0.059 58.179 58.200 0.063 0.000 1.066 109 S CB 1.376 64.620 63.200 0.073 0.000 0.884 109 S HN 0.466 nan 8.310 nan 0.000 0.491 110 R N 2.223 122.732 120.500 0.016 0.000 2.075 110 R HA 0.074 4.411 4.340 -0.004 0.000 0.220 110 R C 0.364 176.664 176.300 0.001 0.000 1.118 110 R CA 0.431 56.537 56.100 0.010 0.000 0.986 110 R CB -0.125 30.178 30.300 0.005 0.000 0.884 110 R HN 0.413 nan 8.270 nan 0.000 0.439 111 N N 1.274 119.963 118.700 -0.018 0.000 2.767 111 N HA 0.118 4.855 4.740 -0.004 0.000 0.238 111 N C -1.616 173.857 175.510 -0.062 0.000 1.083 111 N CA -0.028 53.004 53.050 -0.030 0.000 0.964 111 N CB 0.652 39.118 38.487 -0.034 0.000 1.252 111 N HN -0.164 nan 8.380 nan 0.000 0.512 112 V N 4.035 123.921 119.914 -0.046 0.000 2.540 112 V HA 0.488 4.605 4.120 -0.004 0.000 0.302 112 V C 0.229 176.282 176.094 -0.068 0.000 1.035 112 V CA -0.799 61.443 62.300 -0.097 0.000 0.873 112 V CB 1.703 33.484 31.823 -0.070 0.000 0.992 112 V HN 0.332 nan 8.190 nan 0.000 0.428 113 I N 3.652 124.141 120.570 -0.136 0.000 2.339 113 I HA 0.379 4.547 4.170 -0.004 0.000 0.290 113 I C -0.533 175.479 176.117 -0.175 0.000 0.994 113 I CA -0.552 60.695 61.300 -0.088 0.000 1.191 113 I CB 1.154 39.109 38.000 -0.075 0.000 1.343 113 I HN 0.638 nan 8.210 nan 0.000 0.458 114 H N 5.790 124.833 119.070 -0.046 0.000 2.908 114 H HA 0.128 4.682 4.556 -0.004 0.000 0.269 114 H C 0.743 176.040 175.328 -0.053 0.000 1.303 114 H CA -0.322 55.699 56.048 -0.046 0.000 1.341 114 H CB 1.021 30.770 29.762 -0.022 0.000 1.519 114 H HN 0.522 nan 8.280 nan 0.000 0.505 115 L N 2.053 123.223 121.223 -0.087 0.000 2.079 115 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 115 L C 0.778 177.715 176.870 0.111 0.000 1.081 115 L CA 1.974 56.769 54.840 -0.076 0.000 0.752 115 L CB -0.205 41.694 42.059 -0.267 0.000 0.896 115 L HN 0.739 nan 8.230 nan 0.000 0.433 116 H N -1.609 117.501 119.070 0.067 0.000 2.475 116 H HA 0.485 5.039 4.556 -0.004 0.000 0.276 116 H C 1.008 176.353 175.328 0.028 0.000 1.126 116 H CA -0.253 55.828 56.048 0.054 0.000 1.023 116 H CB -0.028 29.787 29.762 0.088 0.000 1.669 116 H HN 0.379 nan 8.280 nan 0.000 0.573 117 G N 0.999 109.879 108.800 0.134 0.000 2.642 117 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.231 117 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.231 117 G C -0.492 174.398 174.900 -0.017 0.000 1.338 117 G CA -0.167 44.940 45.100 0.011 0.000 0.883 117 G HN 0.478 nan 8.290 nan 0.000 0.570 118 S N -1.917 113.698 115.700 -0.143 0.000 2.537 118 S HA 0.583 5.050 4.470 -0.004 0.000 0.270 118 S C 0.987 175.524 174.600 -0.105 0.000 1.142 118 S CA 0.142 58.229 58.200 -0.188 0.000 0.870 118 S CB 1.446 64.383 63.200 -0.438 0.000 1.112 118 S HN 1.133 nan 8.310 nan 0.000 0.466 119 L N 2.986 124.200 121.223 -0.014 0.000 2.362 119 L HA 0.075 4.413 4.340 -0.004 0.000 0.219 119 L C 2.443 179.412 176.870 0.165 0.000 1.134 119 L CA 0.434 55.307 54.840 0.055 0.000 0.807 119 L CB -0.214 41.874 42.059 0.049 0.000 0.927 119 L HN 0.578 nan 8.230 nan 0.000 0.447 120 R N -0.299 120.272 120.500 0.118 0.000 2.189 120 R HA 0.077 4.415 4.340 -0.004 0.000 0.218 120 R C 0.298 176.601 176.300 0.005 0.000 1.074 120 R CA 0.367 56.527 56.100 0.101 0.000 0.991 120 R CB -0.278 29.998 30.300 -0.039 0.000 0.883 120 R HN 0.110 nan 8.270 nan 0.000 0.457 121 V N 1.433 121.302 119.914 -0.075 0.000 2.481 121 V HA 0.236 4.354 4.120 -0.004 0.000 0.286 121 V C 0.123 176.087 176.094 -0.215 0.000 1.042 121 V CA -0.541 61.662 62.300 -0.161 0.000 0.928 121 V CB 2.113 33.826 31.823 -0.183 0.000 0.986 121 V HN -0.232 nan 8.190 nan 0.000 0.462 122 V N 6.266 125.938 119.914 -0.403 0.000 2.487 122 V HA 0.665 4.783 4.120 -0.004 0.000 0.298 122 V C -0.078 175.651 176.094 -0.608 0.000 1.028 122 V CA -0.690 61.345 62.300 -0.440 0.000 0.860 122 V CB 1.888 33.409 31.823 -0.503 0.000 0.991 122 V HN 1.040 nan 8.190 nan 0.000 0.427 123 R N 2.911 123.218 120.500 -0.322 0.000 2.808 123 R HA 0.744 5.082 4.340 -0.004 0.000 0.272 123 R C -0.821 175.434 176.300 -0.075 0.000 0.995 123 R CA -0.628 55.344 56.100 -0.213 0.000 0.917 123 R CB 1.355 31.538 30.300 -0.195 0.000 1.217 123 R HN 0.607 nan 8.270 nan 0.000 0.471 124 C N 1.942 121.241 119.300 -0.001 0.000 2.605 124 C HA 0.238 4.696 4.460 -0.004 0.000 0.404 124 C C 2.028 177.032 174.990 0.024 0.000 1.284 124 C CA 0.390 59.444 59.018 0.059 0.000 2.199 124 C CB 0.676 28.468 27.740 0.086 0.000 2.647 124 C HN 0.970 nan 8.230 nan 0.000 0.604 125 T N 1.047 115.646 114.554 0.075 0.000 3.085 125 T HA -0.027 4.321 4.350 -0.004 0.000 0.263 125 T C 1.445 176.183 174.700 0.063 0.000 1.127 125 T CA 1.445 63.586 62.100 0.068 0.000 1.103 125 T CB 0.022 69.002 68.868 0.186 0.000 0.921 125 T HN 0.667 nan 8.240 nan 0.000 0.510 126 S N -0.211 115.528 115.700 0.066 0.000 2.748 126 S HA 0.274 4.742 4.470 -0.004 0.000 0.241 126 S C 1.249 175.872 174.600 0.037 0.000 1.064 126 S CA 0.161 58.393 58.200 0.054 0.000 0.892 126 S CB -0.275 62.964 63.200 0.065 0.000 0.810 126 S HN 0.855 nan 8.310 nan 0.000 0.555 127 C N 1.373 120.698 119.300 0.041 0.000 2.484 127 C HA 0.665 5.122 4.460 -0.004 0.000 0.409 127 C C 1.251 176.256 174.990 0.025 0.000 1.434 127 C CA -0.740 58.298 59.018 0.033 0.000 1.913 127 C CB -0.209 27.555 27.740 0.040 0.000 2.028 127 C HN 0.469 nan 8.230 nan 0.000 0.516 128 N N 1.149 119.863 118.700 0.022 0.000 2.398 128 N HA 0.018 4.756 4.740 -0.004 0.000 0.188 128 N C -0.048 175.480 175.510 0.030 0.000 1.122 128 N CA 0.320 53.378 53.050 0.014 0.000 0.866 128 N CB -0.715 37.777 38.487 0.009 0.000 0.970 128 N HN 0.725 nan 8.380 nan 0.000 0.462 129 N N 1.083 119.817 118.700 0.058 0.000 2.357 129 N HA -0.075 4.662 4.740 -0.004 0.000 0.257 129 N C -0.922 174.654 175.510 0.110 0.000 1.250 129 N CA 0.665 53.779 53.050 0.107 0.000 0.862 129 N CB 0.386 38.959 38.487 0.143 0.000 1.066 129 N HN -0.112 nan 8.380 nan 0.000 0.468 130 S N 2.412 118.197 115.700 0.141 0.000 2.536 130 S HA 0.783 5.251 4.470 -0.004 0.000 0.271 130 S C -1.642 173.072 174.600 0.190 0.000 1.134 130 S CA -0.727 57.503 58.200 0.050 0.000 0.897 130 S CB 0.062 63.248 63.200 -0.024 0.000 1.094 130 S HN 0.495 nan 8.310 nan 0.000 0.473 131 F N 0.490 120.438 119.950 -0.003 0.000 2.741 131 F HA 0.694 5.219 4.527 -0.004 0.000 0.311 131 F C -1.003 174.796 175.800 -0.001 0.000 1.149 131 F CA -1.051 56.947 58.000 -0.003 0.000 0.930 131 F CB 0.750 39.752 39.000 0.004 0.000 1.312 131 F HN 0.422 nan 8.300 nan 0.000 0.450 132 E N 1.407 121.734 120.200 0.212 0.000 2.214 132 E HA 0.616 4.964 4.350 -0.004 0.000 0.274 132 E C -1.021 175.689 176.600 0.184 0.000 0.977 132 E CA -1.333 55.120 56.400 0.088 0.000 0.827 132 E CB 2.743 32.454 29.700 0.018 0.000 1.130 132 E HN 0.646 nan 8.360 nan 0.000 0.394 133 V N -0.548 119.427 119.914 0.101 0.000 2.667 133 V HA 0.322 4.439 4.120 -0.004 0.000 0.308 133 V C 0.421 176.465 176.094 -0.084 0.000 1.048 133 V CA -0.545 61.826 62.300 0.118 0.000 0.928 133 V CB 1.741 33.699 31.823 0.226 0.000 1.004 133 V HN 0.752 nan 8.190 nan 0.000 0.444 134 E N 1.813 121.971 120.200 -0.071 0.000 2.318 134 E HA 0.144 4.492 4.350 -0.004 0.000 0.193 134 E C 0.589 177.065 176.600 -0.206 0.000 0.998 134 E CA 0.989 57.272 56.400 -0.195 0.000 0.859 134 E CB 0.530 30.176 29.700 -0.091 0.000 0.812 134 E HN 0.947 nan 8.360 nan 0.000 0.492 135 S N -0.528 115.210 115.700 0.063 0.000 2.638 135 S HA 0.683 5.151 4.470 -0.004 0.000 0.274 135 S C -0.546 174.327 174.600 0.455 0.000 1.157 135 S CA -1.018 57.375 58.200 0.321 0.000 0.826 135 S CB 1.699 65.006 63.200 0.178 0.000 1.139 135 S HN 0.081 nan 8.310 nan 0.000 0.474 136 A N 2.168 125.219 122.820 0.384 0.000 2.462 136 A HA 0.643 4.961 4.320 -0.004 0.000 0.243 136 A C -1.988 175.693 177.584 0.162 0.000 1.076 136 A CA -1.049 51.117 52.037 0.214 0.000 0.773 136 A CB -0.811 18.230 19.000 0.068 0.000 1.010 136 A HN 0.717 nan 8.150 nan 0.000 0.493 137 P HA 0.259 nan 4.420 nan 0.000 0.282 137 P C -0.868 176.448 177.300 0.026 0.000 1.249 137 P CA -0.529 62.590 63.100 0.033 0.000 0.806 137 P CB 0.899 32.538 31.700 -0.102 0.000 0.984 138 K N 2.584 122.992 120.400 0.013 0.000 2.312 138 K HA 0.183 4.501 4.320 -0.004 0.000 0.287 138 K C 0.645 177.244 176.600 -0.002 0.000 1.062 138 K CA -0.517 55.785 56.287 0.026 0.000 0.934 138 K CB 0.137 32.652 32.500 0.025 0.000 1.027 138 K HN 0.303 nan 8.250 nan 0.000 0.478 139 I N 7.475 128.065 120.570 0.033 0.000 3.699 139 I HA 0.053 4.221 4.170 -0.004 0.000 0.306 139 I C -1.782 174.356 176.117 0.034 0.000 1.320 139 I CA -1.702 59.613 61.300 0.024 0.000 1.220 139 I CB -0.926 37.147 38.000 0.122 0.000 1.075 139 I HN 0.522 nan 8.210 nan 0.000 0.437 140 P HA 0.011 nan 4.420 nan 0.000 0.215 140 P C -1.808 175.498 177.300 0.011 0.000 1.157 140 P CA 1.006 64.121 63.100 0.027 0.000 0.856 140 P CB -0.586 31.127 31.700 0.021 0.000 0.786 141 P HA 0.239 nan 4.420 nan 0.000 0.301 141 P C -0.659 176.597 177.300 -0.073 0.000 1.350 141 P CA -0.453 62.631 63.100 -0.027 0.000 0.941 141 P CB 1.498 33.184 31.700 -0.023 0.000 1.128 142 L N 4.239 125.423 121.223 -0.064 0.000 2.453 142 L HA 0.226 4.564 4.340 -0.004 0.000 0.272 142 L C -1.887 174.899 176.870 -0.140 0.000 1.182 142 L CA -1.662 53.104 54.840 -0.123 0.000 0.858 142 L CB -0.306 41.743 42.059 -0.016 0.000 1.120 142 L HN 0.212 nan 8.230 nan 0.000 0.474 143 P HA 0.138 nan 4.420 nan 0.000 0.271 143 P C -1.082 176.224 177.300 0.010 0.000 1.220 143 P CA -0.054 62.951 63.100 -0.158 0.000 0.768 143 P CB 0.559 32.071 31.700 -0.313 0.000 0.848 144 K N 1.891 122.320 120.400 0.048 0.000 2.316 144 K HA 0.316 4.633 4.320 -0.004 0.000 0.251 144 K C -0.540 176.124 176.600 0.108 0.000 0.934 144 K CA -0.756 55.583 56.287 0.086 0.000 0.802 144 K CB 2.159 34.692 32.500 0.055 0.000 1.171 144 K HN 0.441 nan 8.250 nan 0.000 0.426 145 C N 3.389 122.767 119.300 0.131 0.000 2.633 145 C HA 0.010 4.468 4.460 -0.004 0.000 0.415 145 C C 1.231 176.269 174.990 0.081 0.000 1.393 145 C CA -0.017 59.084 59.018 0.138 0.000 1.700 145 C CB -0.996 26.824 27.740 0.134 0.000 2.541 145 C HN 0.888 nan 8.230 nan 0.000 0.603 146 D N 3.634 124.067 120.400 0.055 0.000 2.336 146 D HA 0.002 4.640 4.640 -0.004 0.000 0.229 146 D C 1.223 177.532 176.300 0.016 0.000 1.061 146 D CA 0.647 54.656 54.000 0.014 0.000 0.875 146 D CB -0.033 40.749 40.800 -0.030 0.000 0.904 146 D HN 0.562 nan 8.370 nan 0.000 0.525 147 K N -0.135 120.287 120.400 0.037 0.000 2.306 147 K HA 0.144 4.462 4.320 -0.004 0.000 0.200 147 K C 1.681 178.302 176.600 0.034 0.000 1.083 147 K CA 0.953 57.259 56.287 0.032 0.000 0.959 147 K CB 0.114 32.639 32.500 0.042 0.000 0.994 147 K HN 0.400 nan 8.250 nan 0.000 0.492 148 C N -1.212 118.116 119.300 0.046 0.000 3.491 148 C HA 0.557 5.014 4.460 -0.004 0.000 0.298 148 C C 1.438 176.455 174.990 0.046 0.000 1.424 148 C CA 0.125 59.169 59.018 0.043 0.000 1.772 148 C CB -0.127 27.641 27.740 0.047 0.000 2.447 148 C HN 0.598 nan 8.230 nan 0.000 0.670 149 G N 1.882 110.712 108.800 0.050 0.000 2.189 149 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.267 149 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.267 149 G C 0.259 175.198 174.900 0.065 0.000 0.975 149 G CA 0.663 45.792 45.100 0.050 0.000 0.644 149 G HN 0.765 nan 8.290 nan 0.000 0.537 150 S N -0.380 115.367 115.700 0.079 0.000 2.641 150 S HA 0.598 5.066 4.470 -0.004 0.000 0.261 150 S C 0.342 175.023 174.600 0.135 0.000 1.257 150 S CA -0.503 57.756 58.200 0.099 0.000 0.983 150 S CB 1.259 64.519 63.200 0.099 0.000 0.990 150 S HN 0.669 nan 8.310 nan 0.000 0.572 151 L N 1.639 122.966 121.223 0.173 0.000 2.410 151 L HA 0.305 4.643 4.340 -0.004 0.000 0.273 151 L C -0.567 176.493 176.870 0.318 0.000 1.152 151 L CA 0.519 55.512 54.840 0.255 0.000 0.855 151 L CB -0.387 41.856 42.059 0.307 0.000 1.129 151 L HN 0.479 nan 8.230 nan 0.000 0.463 152 L N 5.503 126.943 121.223 0.361 0.000 2.439 152 L HA 0.633 4.971 4.340 -0.004 0.000 0.259 152 L C 0.137 177.385 176.870 0.631 0.000 1.129 152 L CA -0.645 54.417 54.840 0.370 0.000 0.803 152 L CB 1.020 43.270 42.059 0.318 0.000 1.161 152 L HN 0.733 nan 8.230 nan 0.000 0.462 153 R N 0.405 121.098 120.500 0.321 0.000 2.764 153 R HA 0.615 4.953 4.340 -0.004 0.000 0.270 153 R C -2.995 173.092 176.300 -0.356 0.000 1.014 153 R CA -2.083 53.955 56.100 -0.102 0.000 0.904 153 R CB 0.848 30.782 30.300 -0.610 0.000 1.236 153 R HN 0.141 nan 8.270 nan 0.000 0.466 154 P HA 0.086 nan 4.420 nan 0.000 0.268 154 P C 0.114 177.026 177.300 -0.648 0.000 1.205 154 P CA -0.034 62.630 63.100 -0.727 0.000 0.771 154 P CB 0.719 31.742 31.700 -1.128 0.000 0.858 155 G N 2.249 110.790 108.800 -0.432 0.000 3.471 155 G HA2 0.348 4.306 3.960 -0.004 0.000 0.254 155 G HA3 0.348 4.306 3.960 -0.004 0.000 0.254 155 G C 0.105 174.776 174.900 -0.382 0.000 1.199 155 G CA -0.168 44.699 45.100 -0.389 0.000 1.683 155 G HN 0.463 nan 8.290 nan 0.000 0.625 156 V N -2.714 116.868 119.914 -0.554 0.000 3.019 156 V HA 0.742 4.860 4.120 -0.004 0.000 0.317 156 V C -0.155 175.583 176.094 -0.592 0.000 1.094 156 V CA -1.220 60.821 62.300 -0.432 0.000 1.000 156 V CB 2.035 33.666 31.823 -0.320 0.000 1.060 156 V HN -0.091 nan 8.190 nan 0.000 0.443 157 V N 2.491 122.219 119.914 -0.310 0.000 2.383 157 V HA 0.353 4.471 4.120 -0.004 0.000 0.275 157 V C -0.284 175.728 176.094 -0.138 0.000 1.036 157 V CA -0.334 61.814 62.300 -0.254 0.000 0.889 157 V CB 0.677 32.454 31.823 -0.075 0.000 0.985 157 V HN 0.843 nan 8.190 nan 0.000 0.459 158 W N 2.855 124.117 121.300 -0.064 0.000 2.390 158 W HA 0.469 5.127 4.660 -0.004 0.000 0.362 158 W C 0.140 176.670 176.519 0.018 0.000 1.206 158 W CA -1.769 55.572 57.345 -0.007 0.000 1.355 158 W CB 0.718 30.166 29.460 -0.020 0.000 1.278 158 W HN 0.475 nan 8.180 nan 0.000 0.653 159 F N 1.134 121.203 119.950 0.197 0.000 2.484 159 F HA 0.405 4.930 4.527 -0.004 0.000 0.360 159 F C 1.146 176.994 175.800 0.079 0.000 1.101 159 F CA 1.380 59.426 58.000 0.075 0.000 1.251 159 F CB 0.568 39.588 39.000 0.034 0.000 1.132 159 F HN 0.621 nan 8.300 nan 0.000 0.570 160 G N 3.605 111.885 108.800 -0.866 0.000 2.194 160 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.236 160 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.236 160 G C -0.137 174.603 174.900 -0.267 0.000 0.987 160 G CA 0.014 44.740 45.100 -0.624 0.000 0.635 160 G HN 0.644 nan 8.290 nan 0.000 0.520 161 E N 0.821 120.926 120.200 -0.159 0.000 2.195 161 E HA 0.600 4.948 4.350 -0.004 0.000 0.271 161 E C 0.371 176.921 176.600 -0.083 0.000 0.923 161 E CA -1.075 55.273 56.400 -0.088 0.000 0.790 161 E CB 1.068 30.737 29.700 -0.051 0.000 1.155 161 E HN 0.087 nan 8.360 nan 0.000 0.402 162 M N 2.344 121.902 119.600 -0.069 0.000 2.248 162 M HA 0.180 4.658 4.480 -0.004 0.000 0.337 162 M C 0.152 176.431 176.300 -0.036 0.000 1.121 162 M CA 0.126 55.398 55.300 -0.047 0.000 1.155 162 M CB -0.170 32.406 32.600 -0.040 0.000 1.514 162 M HN 0.433 nan 8.290 nan 0.000 0.452 163 L N 2.960 124.178 121.223 -0.009 0.000 2.466 163 L HA 0.288 4.626 4.340 -0.004 0.000 0.257 163 L C -1.905 174.960 176.870 -0.008 0.000 1.189 163 L CA -1.854 52.990 54.840 0.008 0.000 0.813 163 L CB -0.269 41.820 42.059 0.049 0.000 1.118 163 L HN 0.397 nan 8.230 nan 0.000 0.471 164 P HA 0.130 nan 4.420 nan 0.000 0.271 164 P C -2.097 175.199 177.300 -0.007 0.000 1.226 164 P CA -1.041 62.049 63.100 -0.018 0.000 0.765 164 P CB 0.445 32.133 31.700 -0.020 0.000 0.835 165 P HA -0.244 nan 4.420 nan 0.000 0.216 165 P C 1.141 178.440 177.300 -0.002 0.000 1.157 165 P CA 1.450 64.547 63.100 -0.005 0.000 0.880 165 P CB 0.062 31.758 31.700 -0.008 0.000 0.791 166 D N -1.118 119.280 120.400 -0.004 0.000 2.144 166 D HA -0.124 4.514 4.640 -0.004 0.000 0.200 166 D C 1.738 178.038 176.300 0.001 0.000 0.978 166 D CA 0.857 54.856 54.000 -0.002 0.000 0.833 166 D CB -0.540 40.258 40.800 -0.003 0.000 0.961 166 D HN -0.135 nan 8.370 nan 0.000 0.470 167 V N 0.464 120.379 119.914 0.003 0.000 2.295 167 V HA -0.198 3.919 4.120 -0.004 0.000 0.246 167 V C 2.534 178.631 176.094 0.006 0.000 1.049 167 V CA 1.564 63.868 62.300 0.007 0.000 1.024 167 V CB -0.668 31.163 31.823 0.014 0.000 0.648 167 V HN 0.284 nan 8.190 nan 0.000 0.447 168 L N 0.931 122.160 121.223 0.010 0.000 1.994 168 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 168 L C 2.205 179.079 176.870 0.006 0.000 1.071 168 L CA 2.733 57.581 54.840 0.012 0.000 0.745 168 L CB -0.880 41.189 42.059 0.016 0.000 0.892 168 L HN 0.514 nan 8.230 nan 0.000 0.431 169 D N -0.867 119.535 120.400 0.003 0.000 2.106 169 D HA -0.270 4.368 4.640 -0.004 0.000 0.191 169 D C 2.235 178.535 176.300 -0.001 0.000 0.997 169 D CA 1.886 55.886 54.000 0.000 0.000 0.834 169 D CB -0.085 40.714 40.800 -0.001 0.000 0.956 169 D HN 0.310 nan 8.370 nan 0.000 0.448 170 R N -0.007 120.494 120.500 0.000 0.000 2.096 170 R HA -0.141 4.196 4.340 -0.004 0.000 0.240 170 R C 2.497 178.798 176.300 0.002 0.000 1.139 170 R CA 1.371 57.473 56.100 0.002 0.000 0.952 170 R CB -0.543 29.759 30.300 0.003 0.000 0.854 170 R HN 0.275 nan 8.270 nan 0.000 0.436 171 A N 1.022 123.840 122.820 -0.003 0.000 1.902 171 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 171 A C 2.166 179.749 177.584 -0.001 0.000 1.181 171 A CA 1.337 53.370 52.037 -0.008 0.000 0.623 171 A CB -0.312 18.678 19.000 -0.016 0.000 0.818 171 A HN 0.110 nan 8.150 nan 0.000 0.443 172 M N -0.354 119.246 119.600 -0.001 0.000 2.067 172 M HA -0.120 4.358 4.480 -0.004 0.000 0.260 172 M C 2.190 178.485 176.300 -0.009 0.000 1.069 172 M CA 1.564 56.862 55.300 -0.002 0.000 1.117 172 M CB -1.333 31.266 32.600 -0.002 0.000 1.334 172 M HN 0.416 nan 8.290 nan 0.000 0.407 173 R N -0.218 120.275 120.500 -0.012 0.000 2.105 173 R HA -0.139 4.199 4.340 -0.004 0.000 0.239 173 R C 2.081 178.360 176.300 -0.035 0.000 1.135 173 R CA 0.924 57.008 56.100 -0.027 0.000 0.967 173 R CB -0.276 30.009 30.300 -0.024 0.000 0.861 173 R HN 0.440 nan 8.270 nan 0.000 0.442 174 E N 0.416 120.619 120.200 0.005 0.000 2.051 174 E HA -0.138 4.210 4.350 -0.004 0.000 0.192 174 E C 2.195 178.829 176.600 0.057 0.000 0.991 174 E CA 1.699 58.135 56.400 0.060 0.000 0.799 174 E CB -0.223 29.531 29.700 0.091 0.000 0.748 174 E HN 0.308 nan 8.360 nan 0.000 0.449 175 V N -0.795 119.138 119.914 0.031 0.000 2.809 175 V HA -0.087 4.031 4.120 -0.004 0.000 0.256 175 V C 1.687 177.783 176.094 0.002 0.000 1.080 175 V CA 1.369 63.687 62.300 0.030 0.000 1.102 175 V CB -0.615 31.219 31.823 0.018 0.000 0.705 175 V HN 0.072 nan 8.190 nan 0.000 0.475 176 E N 0.421 120.606 120.200 -0.024 0.000 2.418 176 E HA -0.082 4.266 4.350 -0.004 0.000 0.197 176 E C 2.161 178.714 176.600 -0.079 0.000 1.026 176 E CA 0.677 57.053 56.400 -0.039 0.000 0.862 176 E CB -0.011 29.666 29.700 -0.039 0.000 0.799 176 E HN 0.629 nan 8.360 nan 0.000 0.518 177 R N 0.432 120.852 120.500 -0.134 0.000 2.282 177 R HA 0.189 4.526 4.340 -0.004 0.000 0.195 177 R C 0.231 176.385 176.300 -0.243 0.000 0.909 177 R CA 0.201 56.120 56.100 -0.303 0.000 1.039 177 R CB 0.527 30.489 30.300 -0.564 0.000 1.015 177 R HN -0.027 nan 8.270 nan 0.000 0.513 178 A N 1.378 124.201 122.820 0.004 0.000 2.363 178 A HA 0.094 4.412 4.320 -0.004 0.000 0.270 178 A C 0.075 177.727 177.584 0.112 0.000 1.121 178 A CA -0.288 51.865 52.037 0.193 0.000 0.800 178 A CB 0.452 19.575 19.000 0.205 0.000 1.052 178 A HN 0.496 nan 8.150 nan 0.000 0.493 179 D N 1.089 121.571 120.400 0.138 0.000 2.392 179 D HA 0.121 4.759 4.640 -0.004 0.000 0.206 179 D C 0.017 176.366 176.300 0.081 0.000 1.046 179 D CA 0.422 54.475 54.000 0.090 0.000 0.865 179 D CB 0.081 40.933 40.800 0.087 0.000 0.969 179 D HN 0.189 nan 8.370 nan 0.000 0.509 180 V N 0.814 120.781 119.914 0.087 0.000 2.971 180 V HA 0.476 4.593 4.120 -0.004 0.000 0.309 180 V C -1.019 175.111 176.094 0.060 0.000 1.130 180 V CA -1.020 61.320 62.300 0.067 0.000 0.964 180 V CB 2.895 34.749 31.823 0.051 0.000 1.029 180 V HN 0.161 nan 8.190 nan 0.000 0.427 181 I N 3.914 124.515 120.570 0.052 0.000 2.571 181 I HA 0.552 4.720 4.170 -0.004 0.000 0.289 181 I C -1.319 174.824 176.117 0.043 0.000 1.115 181 I CA -0.538 60.786 61.300 0.041 0.000 1.045 181 I CB 1.615 39.634 38.000 0.032 0.000 1.238 181 I HN 0.586 nan 8.210 nan 0.000 0.424 182 I N 7.796 128.398 120.570 0.053 0.000 2.342 182 I HA 0.298 4.466 4.170 -0.004 0.000 0.291 182 I C -0.578 175.577 176.117 0.063 0.000 1.010 182 I CA -0.698 60.652 61.300 0.083 0.000 1.308 182 I CB 1.557 39.657 38.000 0.167 0.000 1.400 182 I HN 0.224 nan 8.210 nan 0.000 0.488 183 V N 6.635 126.580 119.914 0.052 0.000 2.304 183 V HA 0.595 4.713 4.120 -0.004 0.000 0.278 183 V C 0.187 176.310 176.094 0.049 0.000 1.018 183 V CA -0.390 61.926 62.300 0.026 0.000 0.814 183 V CB 1.084 32.912 31.823 0.008 0.000 1.021 183 V HN 0.821 nan 8.190 nan 0.000 0.440 184 A N 3.158 126.018 122.820 0.068 0.000 2.355 184 A HA 0.783 5.101 4.320 -0.004 0.000 0.317 184 A C 0.916 178.539 177.584 0.066 0.000 1.094 184 A CA -0.027 52.070 52.037 0.100 0.000 0.764 184 A CB 1.399 20.543 19.000 0.239 0.000 1.230 184 A HN 1.900 nan 8.150 nan 0.000 0.448 185 G N 0.931 109.760 108.800 0.050 0.000 2.198 185 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.260 185 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.260 185 G C 0.298 175.217 174.900 0.032 0.000 1.025 185 G CA 0.956 46.077 45.100 0.036 0.000 0.769 185 G HN 1.795 nan 8.290 nan 0.000 0.507 186 T N -1.241 113.330 114.554 0.028 0.000 2.861 186 T HA 0.619 4.967 4.350 -0.004 0.000 0.287 186 T C 1.575 176.292 174.700 0.029 0.000 1.003 186 T CA 0.732 62.851 62.100 0.033 0.000 0.977 186 T CB 1.271 70.155 68.868 0.027 0.000 0.996 186 T HN 0.949 nan 8.240 nan 0.000 0.448 187 S N 3.200 118.923 115.700 0.039 0.000 2.555 187 S HA 0.219 4.687 4.470 -0.004 0.000 0.230 187 S C 1.595 176.208 174.600 0.022 0.000 0.978 187 S CA 0.484 58.703 58.200 0.031 0.000 0.934 187 S CB -0.734 62.491 63.200 0.041 0.000 0.766 187 S HN 1.994 nan 8.310 nan 0.000 0.533 188 A N -0.574 122.261 122.820 0.025 0.000 2.745 188 A HA -0.119 4.199 4.320 -0.004 0.000 0.296 188 A C 0.938 178.532 177.584 0.018 0.000 1.500 188 A CA 0.887 52.934 52.037 0.018 0.000 0.766 188 A CB -2.283 16.717 19.000 -0.001 0.000 1.030 188 A HN 0.766 nan 8.150 nan 0.000 0.489 189 V N -1.495 118.436 119.914 0.028 0.000 3.137 189 V HA 0.067 4.185 4.120 -0.004 0.000 0.236 189 V C 1.227 177.337 176.094 0.027 0.000 1.260 189 V CA 0.867 63.179 62.300 0.019 0.000 1.244 189 V CB 0.799 32.628 31.823 0.010 0.000 1.016 189 V HN 0.488 nan 8.190 nan 0.000 0.477 190 V N 3.324 123.266 119.914 0.047 0.000 2.529 190 V HA 0.124 4.241 4.120 -0.004 0.000 0.292 190 V C 0.173 176.324 176.094 0.094 0.000 1.028 190 V CA 0.199 62.536 62.300 0.062 0.000 1.074 190 V CB 0.761 32.642 31.823 0.095 0.000 0.958 190 V HN 0.428 nan 8.190 nan 0.000 0.481 191 Q N 6.854 126.708 119.800 0.091 0.000 2.205 191 Q HA 0.378 4.715 4.340 -0.004 0.000 0.249 191 Q C -1.492 174.589 176.000 0.136 0.000 0.948 191 Q CA -1.649 54.216 55.803 0.102 0.000 0.895 191 Q CB 1.145 29.933 28.738 0.085 0.000 1.249 191 Q HN 0.534 nan 8.270 nan 0.000 0.458 192 P HA 0.104 nan 4.420 nan 0.000 0.255 192 P C 0.626 177.975 177.300 0.081 0.000 1.248 192 P CA 0.389 63.543 63.100 0.089 0.000 0.807 192 P CB 0.328 32.072 31.700 0.072 0.000 1.150 193 A N 1.611 124.501 122.820 0.116 0.000 1.917 193 A HA -0.126 4.191 4.320 -0.004 0.000 0.219 193 A C 2.431 180.041 177.584 0.044 0.000 1.182 193 A CA 2.073 54.152 52.037 0.071 0.000 0.633 193 A CB -1.375 17.679 19.000 0.089 0.000 0.819 193 A HN 0.272 nan 8.150 nan 0.000 0.448 194 A N -0.921 121.932 122.820 0.056 0.000 2.019 194 A HA -0.037 4.280 4.320 -0.004 0.000 0.219 194 A C 2.319 179.915 177.584 0.021 0.000 1.164 194 A CA 1.977 54.035 52.037 0.034 0.000 0.644 194 A CB -0.581 18.440 19.000 0.035 0.000 0.805 194 A HN 0.457 nan 8.150 nan 0.000 0.449 195 S N -0.418 115.298 115.700 0.026 0.000 2.470 195 S HA 0.097 4.565 4.470 -0.004 0.000 0.225 195 S C 1.657 176.264 174.600 0.012 0.000 1.006 195 S CA 0.478 58.689 58.200 0.018 0.000 0.934 195 S CB -0.306 62.907 63.200 0.023 0.000 0.778 195 S HN 0.539 nan 8.310 nan 0.000 0.517 196 L N 1.477 122.707 121.223 0.012 0.000 2.051 196 L HA -0.132 4.206 4.340 -0.004 0.000 0.214 196 L C -0.898 175.974 176.870 0.004 0.000 1.076 196 L CA 1.487 56.331 54.840 0.005 0.000 0.758 196 L CB -1.963 40.094 42.059 -0.003 0.000 0.890 196 L HN 0.206 nan 8.230 nan 0.000 0.433 197 P HA -0.139 nan 4.420 nan 0.000 0.222 197 P C 1.857 179.157 177.300 0.001 0.000 1.147 197 P CA 1.109 64.210 63.100 0.001 0.000 0.790 197 P CB 0.066 31.763 31.700 -0.005 0.000 0.780 198 L N -1.760 119.463 121.223 -0.000 0.000 2.093 198 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 198 L C 2.069 178.942 176.870 0.004 0.000 1.085 198 L CA 1.216 56.056 54.840 -0.001 0.000 0.755 198 L CB -0.944 41.115 42.059 0.001 0.000 0.904 198 L HN -0.042 nan 8.230 nan 0.000 0.435 199 I N -0.459 120.114 120.570 0.006 0.000 2.179 199 I HA -0.234 3.934 4.170 -0.004 0.000 0.242 199 I C 2.478 178.601 176.117 0.010 0.000 1.088 199 I CA 1.207 62.511 61.300 0.007 0.000 1.357 199 I CB -0.680 37.323 38.000 0.005 0.000 1.051 199 I HN -0.080 nan 8.210 nan 0.000 0.409 200 V N 0.435 120.358 119.914 0.014 0.000 2.287 200 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 200 V C 2.657 178.764 176.094 0.023 0.000 1.053 200 V CA 1.674 63.987 62.300 0.023 0.000 1.027 200 V CB -0.756 31.085 31.823 0.031 0.000 0.646 200 V HN 0.358 nan 8.190 nan 0.000 0.447 201 K N -0.134 120.277 120.400 0.018 0.000 2.020 201 K HA -0.206 4.112 4.320 -0.004 0.000 0.212 201 K C 2.254 178.865 176.600 0.019 0.000 1.050 201 K CA 1.667 57.964 56.287 0.017 0.000 0.929 201 K CB -0.494 32.007 32.500 0.003 0.000 0.714 201 K HN 0.416 nan 8.250 nan 0.000 0.443 202 Q N 0.177 119.986 119.800 0.014 0.000 2.226 202 Q HA -0.118 4.220 4.340 -0.004 0.000 0.204 202 Q C 1.558 177.567 176.000 0.015 0.000 0.975 202 Q CA 1.099 56.911 55.803 0.015 0.000 0.866 202 Q CB -0.072 28.672 28.738 0.011 0.000 0.915 202 Q HN 0.311 nan 8.270 nan 0.000 0.440 203 R N -0.732 119.777 120.500 0.015 0.000 2.356 203 R HA 0.173 4.510 4.340 -0.004 0.000 0.234 203 R C 0.832 177.143 176.300 0.019 0.000 0.929 203 R CA 0.503 56.610 56.100 0.012 0.000 1.084 203 R CB 0.400 30.703 30.300 0.005 0.000 1.105 203 R HN 0.297 nan 8.270 nan 0.000 0.515 204 G N 0.294 109.110 108.800 0.026 0.000 2.176 204 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.253 204 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.253 204 G C 0.436 175.362 174.900 0.042 0.000 0.979 204 G CA -0.185 44.935 45.100 0.034 0.000 0.641 204 G HN 0.546 nan 8.290 nan 0.000 0.530 205 G N -0.298 108.527 108.800 0.042 0.000 2.580 205 G HA2 0.766 4.724 3.960 -0.004 0.000 0.278 205 G HA3 0.766 4.724 3.960 -0.004 0.000 0.278 205 G C 0.282 175.218 174.900 0.061 0.000 1.212 205 G CA 0.439 45.570 45.100 0.053 0.000 0.939 205 G HN 1.510 nan 8.290 nan 0.000 0.513 206 A N -0.649 122.215 122.820 0.073 0.000 2.306 206 A HA 0.744 5.062 4.320 -0.004 0.000 0.330 206 A C -0.367 177.268 177.584 0.084 0.000 1.146 206 A CA -0.637 51.456 52.037 0.093 0.000 0.827 206 A CB 0.830 19.906 19.000 0.127 0.000 1.178 206 A HN 0.564 nan 8.150 nan 0.000 0.490 207 I N 1.741 122.364 120.570 0.089 0.000 2.406 207 I HA 0.359 4.527 4.170 -0.004 0.000 0.290 207 I C -0.896 175.285 176.117 0.106 0.000 0.999 207 I CA -0.157 61.184 61.300 0.068 0.000 1.124 207 I CB 1.620 39.635 38.000 0.025 0.000 1.289 207 I HN 0.462 nan 8.210 nan 0.000 0.441 208 I N 6.094 126.716 120.570 0.086 0.000 2.437 208 I HA 0.253 4.421 4.170 -0.004 0.000 0.279 208 I C -0.031 176.122 176.117 0.060 0.000 1.028 208 I CA -0.341 61.018 61.300 0.098 0.000 1.142 208 I CB 1.294 39.324 38.000 0.050 0.000 1.266 208 I HN 0.609 nan 8.210 nan 0.000 0.461 209 E N 7.341 127.567 120.200 0.044 0.000 2.249 209 E HA 0.536 4.883 4.350 -0.004 0.000 0.280 209 E C -1.091 175.520 176.600 0.018 0.000 1.016 209 E CA -0.551 55.856 56.400 0.013 0.000 0.830 209 E CB 1.414 31.091 29.700 -0.037 0.000 1.081 209 E HN 0.521 nan 8.360 nan 0.000 0.395 210 I N 4.808 125.393 120.570 0.025 0.000 2.448 210 I HA 0.348 4.516 4.170 -0.004 0.000 0.281 210 I C -0.524 175.605 176.117 0.019 0.000 1.027 210 I CA -0.622 60.692 61.300 0.023 0.000 1.111 210 I CB 1.278 39.297 38.000 0.033 0.000 1.236 210 I HN 0.414 nan 8.210 nan 0.000 0.452 211 N N 8.075 126.781 118.700 0.009 0.000 2.516 211 N HA 0.289 5.026 4.740 -0.004 0.000 0.268 211 N C -2.527 172.988 175.510 0.008 0.000 1.096 211 N CA -1.185 51.870 53.050 0.008 0.000 0.954 211 N CB 3.403 41.890 38.487 0.000 0.000 1.676 211 N HN 0.099 nan 8.380 nan 0.000 0.490 212 P HA 0.087 nan 4.420 nan 0.000 0.233 212 P C -0.580 176.728 177.300 0.014 0.000 1.167 212 P CA 0.855 63.963 63.100 0.013 0.000 0.770 212 P CB 0.549 32.256 31.700 0.011 0.000 0.837 213 D N -0.368 120.038 120.400 0.010 0.000 2.350 213 D HA 0.284 4.922 4.640 -0.004 0.000 0.238 213 D C 0.114 176.413 176.300 -0.002 0.000 0.989 213 D CA -0.583 53.422 54.000 0.008 0.000 0.921 213 D CB 1.657 42.463 40.800 0.010 0.000 1.297 213 D HN -0.081 nan 8.370 nan 0.000 0.490 214 E N -0.136 120.062 120.200 -0.003 0.000 2.319 214 E HA 0.500 4.847 4.350 -0.004 0.000 0.268 214 E C -0.073 176.513 176.600 -0.023 0.000 1.050 214 E CA -0.358 56.029 56.400 -0.022 0.000 0.878 214 E CB 1.428 31.123 29.700 -0.009 0.000 1.066 214 E HN 0.527 nan 8.360 nan 0.000 0.406 215 T N -1.840 112.691 114.554 -0.039 0.000 2.716 215 T HA 0.308 4.656 4.350 -0.004 0.000 0.286 215 T C -2.376 172.300 174.700 -0.039 0.000 1.052 215 T CA -1.630 60.453 62.100 -0.029 0.000 1.024 215 T CB 1.184 70.039 68.868 -0.022 0.000 1.349 215 T HN 0.029 nan 8.240 nan 0.000 0.525 216 P HA 0.097 nan 4.420 nan 0.000 0.228 216 P C 1.249 178.519 177.300 -0.050 0.000 1.151 216 P CA 0.238 63.317 63.100 -0.034 0.000 0.770 216 P CB 0.030 31.718 31.700 -0.019 0.000 0.786 217 L N -1.373 119.816 121.223 -0.055 0.000 2.307 217 L HA -0.007 4.330 4.340 -0.004 0.000 0.211 217 L C 1.923 178.724 176.870 -0.115 0.000 1.099 217 L CA 1.654 56.451 54.840 -0.072 0.000 0.816 217 L CB -1.356 40.671 42.059 -0.053 0.000 0.952 217 L HN -0.095 nan 8.230 nan 0.000 0.455 218 T N 0.730 115.208 114.554 -0.128 0.000 2.620 218 T HA -0.189 4.159 4.350 -0.004 0.000 0.267 218 T C -0.464 174.113 174.700 -0.205 0.000 1.044 218 T CA 2.120 64.099 62.100 -0.200 0.000 1.161 218 T CB -1.527 67.231 68.868 -0.183 0.000 0.862 218 T HN 0.262 nan 8.240 nan 0.000 0.438 219 P HA -0.030 nan 4.420 nan 0.000 0.220 219 P C 1.325 178.375 177.300 -0.416 0.000 1.144 219 P CA 0.902 63.884 63.100 -0.196 0.000 0.800 219 P CB -0.376 31.228 31.700 -0.160 0.000 0.772 220 I N -6.649 113.708 120.570 -0.355 0.000 4.081 220 I HA 0.456 4.624 4.170 -0.004 0.000 0.333 220 I C 0.337 176.266 176.117 -0.314 0.000 1.413 220 I CA -0.656 60.380 61.300 -0.439 0.000 1.110 220 I CB 0.260 38.127 38.000 -0.223 0.000 1.082 220 I HN -0.296 nan 8.210 nan 0.000 0.402 221 A N 1.210 123.890 122.820 -0.232 0.000 2.366 221 A HA 0.280 4.598 4.320 -0.004 0.000 0.272 221 A C 0.246 177.836 177.584 0.011 0.000 1.135 221 A CA -0.161 51.816 52.037 -0.099 0.000 0.804 221 A CB 0.197 19.120 19.000 -0.128 0.000 1.064 221 A HN 0.425 nan 8.150 nan 0.000 0.499 222 D N 0.004 120.451 120.400 0.079 0.000 2.178 222 D HA 0.025 4.663 4.640 -0.004 0.000 0.202 222 D C -0.642 175.605 176.300 -0.088 0.000 0.974 222 D CA 1.955 56.002 54.000 0.079 0.000 0.841 222 D CB -0.043 40.848 40.800 0.152 0.000 0.953 222 D HN 0.613 nan 8.370 nan 0.000 0.478 223 Y N -0.850 119.503 120.300 0.088 0.000 2.433 223 Y HA 0.451 4.999 4.550 -0.005 0.000 0.337 223 Y C -0.684 175.210 175.900 -0.010 0.000 1.026 223 Y CA -1.038 57.114 58.100 0.087 0.000 1.037 223 Y CB 2.450 40.945 38.460 0.059 0.000 1.245 223 Y HN -0.358 nan 8.280 nan 0.000 0.443 224 S N 4.569 120.333 115.700 0.106 0.000 2.756 224 S HA 0.649 5.117 4.470 -0.004 0.000 0.303 224 S C -1.536 173.101 174.600 0.062 0.000 1.135 224 S CA -0.555 57.597 58.200 -0.079 0.000 1.066 224 S CB 0.143 63.021 63.200 -0.536 0.000 1.008 224 S HN 0.598 nan 8.310 nan 0.000 0.482 225 L N 5.348 126.605 121.223 0.055 0.000 2.265 225 L HA 0.587 4.925 4.340 -0.004 0.000 0.289 225 L C 0.496 177.388 176.870 0.037 0.000 1.033 225 L CA -0.877 54.000 54.840 0.061 0.000 0.814 225 L CB 0.901 42.990 42.059 0.049 0.000 1.203 225 L HN 0.382 nan 8.230 nan 0.000 0.423 226 R N 3.492 124.020 120.500 0.046 0.000 2.429 226 R HA 0.509 4.846 4.340 -0.004 0.000 0.302 226 R C 0.130 176.449 176.300 0.031 0.000 1.268 226 R CA -0.203 55.919 56.100 0.036 0.000 1.090 226 R CB 0.422 30.750 30.300 0.046 0.000 1.102 226 R HN 0.881 nan 8.270 nan 0.000 0.522 227 G N 0.940 109.751 108.800 0.018 0.000 2.559 227 G HA2 0.215 4.173 3.960 -0.004 0.000 0.291 227 G HA3 0.215 4.173 3.960 -0.004 0.000 0.291 227 G C -1.202 173.698 174.900 0.000 0.000 1.424 227 G CA -0.888 44.218 45.100 0.010 0.000 0.786 227 G HN 0.197 nan 8.290 nan 0.000 0.485 228 K N 0.216 120.612 120.400 -0.007 0.000 2.326 228 K HA 0.441 4.759 4.320 -0.004 0.000 0.275 228 K C 1.403 177.988 176.600 -0.025 0.000 1.018 228 K CA 0.287 56.565 56.287 -0.014 0.000 0.962 228 K CB 1.720 34.209 32.500 -0.018 0.000 0.953 228 K HN 0.531 nan 8.250 nan 0.000 0.475 229 A N 3.228 126.034 122.820 -0.023 0.000 1.978 229 A HA -0.135 4.183 4.320 -0.004 0.000 0.220 229 A C 2.039 179.577 177.584 -0.077 0.000 1.170 229 A CA 2.083 54.101 52.037 -0.032 0.000 0.636 229 A CB -0.925 18.083 19.000 0.013 0.000 0.810 229 A HN 0.969 nan 8.150 nan 0.000 0.448 230 G N -0.157 108.600 108.800 -0.071 0.000 2.511 230 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.216 230 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.216 230 G C 1.363 176.217 174.900 -0.077 0.000 1.218 230 G CA 1.025 46.078 45.100 -0.079 0.000 0.788 230 G HN 0.479 nan 8.290 nan 0.000 0.560 231 E N 0.465 120.631 120.200 -0.057 0.000 2.038 231 E HA -0.102 4.246 4.350 -0.004 0.000 0.195 231 E C 2.908 179.464 176.600 -0.074 0.000 1.000 231 E CA 0.997 57.365 56.400 -0.053 0.000 0.803 231 E CB -1.013 28.665 29.700 -0.035 0.000 0.750 231 E HN 0.298 nan 8.360 nan 0.000 0.448 232 V N 1.560 121.429 119.914 -0.074 0.000 2.295 232 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 232 V C 2.449 178.459 176.094 -0.139 0.000 1.049 232 V CA 1.589 63.834 62.300 -0.092 0.000 1.024 232 V CB -0.436 31.349 31.823 -0.065 0.000 0.648 232 V HN 0.237 nan 8.190 nan 0.000 0.447 233 M N -0.326 119.171 119.600 -0.171 0.000 2.175 233 M HA -0.137 4.341 4.480 -0.004 0.000 0.264 233 M C 2.021 178.192 176.300 -0.215 0.000 1.063 233 M CA 1.736 56.878 55.300 -0.264 0.000 1.119 233 M CB -1.298 31.045 32.600 -0.429 0.000 1.377 233 M HN 0.445 nan 8.290 nan 0.000 0.415 234 D N 0.469 120.775 120.400 -0.158 0.000 2.087 234 D HA -0.214 4.424 4.640 -0.004 0.000 0.192 234 D C 1.951 178.189 176.300 -0.102 0.000 0.993 234 D CA 1.673 55.606 54.000 -0.111 0.000 0.828 234 D CB -0.071 40.684 40.800 -0.075 0.000 0.968 234 D HN 0.416 nan 8.370 nan 0.000 0.448 235 E N -0.866 119.262 120.200 -0.121 0.000 2.118 235 E HA -0.198 4.150 4.350 -0.004 0.000 0.195 235 E C 2.131 178.566 176.600 -0.275 0.000 0.992 235 E CA 0.577 56.871 56.400 -0.178 0.000 0.804 235 E CB -0.162 29.406 29.700 -0.219 0.000 0.741 235 E HN 0.250 nan 8.360 nan 0.000 0.458 236 L N 0.341 121.428 121.223 -0.227 0.000 2.017 236 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 236 L C 2.322 179.120 176.870 -0.119 0.000 1.073 236 L CA 1.394 56.112 54.840 -0.204 0.000 0.745 236 L CB -0.581 41.365 42.059 -0.189 0.000 0.894 236 L HN 0.017 nan 8.230 nan 0.000 0.432 237 V N -0.092 119.754 119.914 -0.114 0.000 2.515 237 V HA -0.244 3.874 4.120 -0.004 0.000 0.250 237 V C 2.726 178.816 176.094 -0.005 0.000 1.058 237 V CA 1.827 64.084 62.300 -0.071 0.000 1.064 237 V CB -0.824 30.943 31.823 -0.094 0.000 0.675 237 V HN 0.507 nan 8.190 nan 0.000 0.461 238 R N -0.367 120.152 120.500 0.032 0.000 2.082 238 R HA -0.215 4.123 4.340 -0.004 0.000 0.234 238 R C 2.426 178.818 176.300 0.153 0.000 1.136 238 R CA 2.250 58.410 56.100 0.101 0.000 0.935 238 R CB -0.374 30.023 30.300 0.161 0.000 0.842 238 R HN 0.549 nan 8.270 nan 0.000 0.430 239 H N -0.238 118.806 119.070 -0.043 0.000 2.319 239 H HA -0.097 4.456 4.556 -0.005 0.000 0.299 239 H C 2.113 177.418 175.328 -0.039 0.000 1.092 239 H CA 1.668 57.693 56.048 -0.038 0.000 1.302 239 H CB -0.567 29.172 29.762 -0.040 0.000 1.373 239 H HN 0.022 nan 8.280 nan 0.000 0.497 240 V N 0.844 120.812 119.914 0.089 0.000 2.332 240 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 240 V C 2.608 178.708 176.094 0.010 0.000 1.055 240 V CA 2.084 64.399 62.300 0.024 0.000 1.038 240 V CB -0.501 31.316 31.823 -0.010 0.000 0.651 240 V HN 0.375 nan 8.190 nan 0.000 0.450 241 R N 0.483 120.989 120.500 0.011 0.000 2.083 241 R HA -0.240 4.098 4.340 -0.004 0.000 0.237 241 R C 2.419 178.715 176.300 -0.008 0.000 1.137 241 R CA 2.282 58.381 56.100 -0.001 0.000 0.951 241 R CB -0.287 30.013 30.300 -0.000 0.000 0.851 241 R HN 0.519 nan 8.270 nan 0.000 0.434 242 K N -0.122 120.270 120.400 -0.013 0.000 2.001 242 K HA -0.084 4.234 4.320 -0.004 0.000 0.208 242 K C 1.943 178.527 176.600 -0.026 0.000 1.048 242 K CA 1.429 57.696 56.287 -0.032 0.000 0.932 242 K CB -0.225 32.233 32.500 -0.069 0.000 0.715 242 K HN 0.259 nan 8.250 nan 0.000 0.437 243 A N 0.824 123.632 122.820 -0.020 0.000 2.070 243 A HA -0.094 4.224 4.320 -0.004 0.000 0.220 243 A C 1.740 179.319 177.584 -0.009 0.000 1.159 243 A CA 0.933 52.962 52.037 -0.013 0.000 0.656 243 A CB -0.287 18.711 19.000 -0.003 0.000 0.800 243 A HN 0.354 nan 8.150 nan 0.000 0.453 244 L N -0.307 120.912 121.223 -0.008 0.000 2.627 244 L HA 0.239 4.577 4.340 -0.004 0.000 0.232 244 L C 0.345 177.211 176.870 -0.008 0.000 1.150 244 L CA 0.416 55.252 54.840 -0.007 0.000 0.917 244 L CB -0.365 41.690 42.059 -0.007 0.000 1.104 244 L HN 0.208 nan 8.230 nan 0.000 0.445 245 S N 0.000 115.694 115.700 -0.010 0.000 2.498 245 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 245 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 245 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517