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 1zw3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVFHTRTIE SILEPVAQQI SHLVIMHEEG EVDGKAIPDL TAPVSAVQAA DATA SEQUENCE VSNLVRVGKE TVQTTEDQIL KRDMPPAFIK VENACTKLVR AAQMLQADPY DATA SEQUENCE SVPARDYLID GSRGILSGTS DLLLTFDEAE VRKIIRVCKG ILEYLTVAEV DATA SEQUENCE VETMEDLVTY TKNLGPGMTK MAKMIDERQQ ELTHQEHRVM LVNSMNTVKE DATA SEQUENCE LLPVLISAMK IFVTTKNTKS QGIEEALKNR NFTVEKMSAE INEIIRVLQL DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.232 176.300 -0.114 0.000 1.140 0 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 0 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 1 P HA 0.506 nan 4.420 nan 0.000 0.282 1 P C -0.427 176.741 177.300 -0.220 0.000 1.259 1 P CA -0.378 62.645 63.100 -0.128 0.000 0.826 1 P CB 1.340 32.993 31.700 -0.079 0.000 1.064 2 V N 1.260 121.122 119.914 -0.087 0.000 2.975 2 V HA -0.148 3.971 4.120 -0.002 0.000 0.300 2 V C 0.655 176.706 176.094 -0.072 0.000 1.186 2 V CA 0.698 62.965 62.300 -0.055 0.000 1.311 2 V CB -0.704 31.120 31.823 0.001 0.000 0.917 2 V HN 0.387 nan 8.190 nan 0.000 0.512 3 F N 3.107 123.112 119.950 0.092 0.000 2.389 3 F HA 0.238 4.765 4.527 -0.000 0.000 0.337 3 F C 1.172 177.070 175.800 0.163 0.000 1.112 3 F CA 0.168 58.241 58.000 0.121 0.000 1.192 3 F CB 0.645 39.693 39.000 0.080 0.000 1.185 3 F HN 0.635 nan 8.300 nan 0.000 0.552 4 H N 0.178 119.434 119.070 0.309 0.000 2.333 4 H HA -0.001 4.553 4.556 -0.003 0.000 0.302 4 H C 0.803 176.251 175.328 0.200 0.000 1.075 4 H CA 1.611 57.793 56.048 0.224 0.000 1.348 4 H CB 0.160 30.014 29.762 0.154 0.000 1.393 4 H HN 0.607 nan 8.280 nan 0.000 0.509 5 T N -2.361 112.284 114.554 0.151 0.000 2.942 5 T HA 0.271 4.620 4.350 -0.002 0.000 0.289 5 T C 1.060 175.805 174.700 0.076 0.000 1.044 5 T CA -0.627 61.511 62.100 0.063 0.000 1.023 5 T CB 2.144 71.069 68.868 0.096 0.000 1.123 5 T HN 0.508 nan 8.240 nan 0.000 0.512 6 R N 0.051 120.575 120.500 0.041 0.000 2.189 6 R HA 0.045 4.384 4.340 -0.002 0.000 0.218 6 R C 1.631 177.939 176.300 0.013 0.000 1.074 6 R CA 0.989 57.105 56.100 0.028 0.000 0.991 6 R CB -1.289 29.019 30.300 0.014 0.000 0.883 6 R HN 0.593 nan 8.270 nan 0.000 0.457 7 T N 1.929 116.494 114.554 0.018 0.000 2.674 7 T HA -0.046 4.303 4.350 -0.002 0.000 0.265 7 T C 1.892 176.576 174.700 -0.025 0.000 1.039 7 T CA 1.608 63.707 62.100 -0.001 0.000 1.150 7 T CB -0.161 68.711 68.868 0.006 0.000 0.864 7 T HN 0.151 nan 8.240 nan 0.000 0.427 8 I N 0.758 121.324 120.570 -0.007 0.000 2.142 8 I HA -0.177 3.992 4.170 -0.002 0.000 0.240 8 I C 2.689 178.679 176.117 -0.212 0.000 1.078 8 I CA 1.394 62.651 61.300 -0.071 0.000 1.343 8 I CB -0.418 37.593 38.000 0.018 0.000 1.046 8 I HN 0.333 nan 8.210 nan 0.000 0.405 9 E N 1.094 121.223 120.200 -0.118 0.000 2.095 9 E HA -0.369 3.980 4.350 -0.002 0.000 0.212 9 E C 2.244 178.741 176.600 -0.171 0.000 1.044 9 E CA 2.756 59.073 56.400 -0.139 0.000 0.857 9 E CB -0.118 29.605 29.700 0.038 0.000 0.764 9 E HN 0.548 nan 8.360 nan 0.000 0.462 10 S N -0.029 115.615 115.700 -0.094 0.000 2.387 10 S HA -0.215 4.254 4.470 -0.002 0.000 0.230 10 S C 2.026 176.558 174.600 -0.112 0.000 1.035 10 S CA 1.640 59.793 58.200 -0.079 0.000 1.014 10 S CB -0.594 62.577 63.200 -0.049 0.000 0.836 10 S HN 0.390 nan 8.310 nan 0.000 0.466 11 I N -0.377 120.104 120.570 -0.150 0.000 2.333 11 I HA 0.033 4.202 4.170 -0.002 0.000 0.246 11 I C 2.205 178.210 176.117 -0.186 0.000 1.106 11 I CA 0.848 62.061 61.300 -0.145 0.000 1.411 11 I CB -0.056 37.864 38.000 -0.133 0.000 1.082 11 I HN 0.280 nan 8.210 nan 0.000 0.420 12 L N -0.472 120.547 121.223 -0.340 0.000 2.609 12 L HA 0.112 4.451 4.340 -0.002 0.000 0.230 12 L C 2.101 178.727 176.870 -0.406 0.000 1.064 12 L CA 0.943 55.518 54.840 -0.441 0.000 0.873 12 L CB -0.138 41.451 42.059 -0.783 0.000 1.139 12 L HN 0.002 nan 8.230 nan 0.000 0.490 13 E N 0.467 120.425 120.200 -0.404 0.000 2.051 13 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 13 E C -0.823 175.779 176.600 0.004 0.000 0.991 13 E CA 1.532 57.893 56.400 -0.066 0.000 0.799 13 E CB -0.870 28.834 29.700 0.007 0.000 0.748 13 E HN 0.235 nan 8.360 nan 0.000 0.449 14 P HA -0.158 nan 4.420 nan 0.000 0.218 14 P C 1.119 178.428 177.300 0.015 0.000 1.146 14 P CA 1.097 64.196 63.100 -0.003 0.000 0.813 14 P CB 0.090 31.776 31.700 -0.023 0.000 0.778 15 V N -0.201 119.714 119.914 0.003 0.000 2.331 15 V HA -0.101 4.018 4.120 -0.002 0.000 0.242 15 V C 2.496 178.626 176.094 0.060 0.000 1.034 15 V CA 1.847 64.160 62.300 0.021 0.000 1.027 15 V CB -1.718 30.107 31.823 0.003 0.000 0.667 15 V HN 0.066 nan 8.190 nan 0.000 0.457 16 A N 0.230 123.106 122.820 0.093 0.000 1.873 16 A HA -0.333 3.985 4.320 -0.002 0.000 0.218 16 A C 2.172 179.827 177.584 0.118 0.000 1.193 16 A CA 2.524 54.651 52.037 0.149 0.000 0.629 16 A CB -0.719 18.446 19.000 0.276 0.000 0.826 16 A HN 0.555 nan 8.150 nan 0.000 0.447 17 Q N -0.242 119.625 119.800 0.111 0.000 1.906 17 Q HA -0.280 4.059 4.340 -0.002 0.000 0.221 17 Q C 2.116 178.178 176.000 0.104 0.000 1.021 17 Q CA 2.748 58.607 55.803 0.095 0.000 0.880 17 Q CB -0.843 27.943 28.738 0.081 0.000 0.966 17 Q HN 0.648 nan 8.270 nan 0.000 0.418 18 Q N -0.246 119.615 119.800 0.100 0.000 2.156 18 Q HA -0.203 4.136 4.340 -0.002 0.000 0.211 18 Q C 2.371 178.432 176.000 0.103 0.000 0.995 18 Q CA 2.006 57.874 55.803 0.108 0.000 0.877 18 Q CB -0.507 28.264 28.738 0.054 0.000 0.920 18 Q HN 0.593 nan 8.270 nan 0.000 0.416 19 I N 0.540 121.159 120.570 0.081 0.000 2.335 19 I HA -0.273 3.896 4.170 -0.002 0.000 0.251 19 I C 2.285 178.455 176.117 0.089 0.000 1.129 19 I CA 1.000 62.344 61.300 0.073 0.000 1.402 19 I CB -0.184 37.857 38.000 0.067 0.000 1.069 19 I HN 0.062 nan 8.210 nan 0.000 0.424 20 S N -0.925 114.834 115.700 0.098 0.000 2.355 20 S HA -0.246 4.223 4.470 -0.002 0.000 0.222 20 S C 1.929 176.610 174.600 0.136 0.000 1.031 20 S CA 1.145 59.401 58.200 0.094 0.000 0.993 20 S CB -0.566 62.676 63.200 0.070 0.000 0.859 20 S HN 0.552 nan 8.310 nan 0.000 0.453 21 H N 0.673 119.765 119.070 0.035 0.000 2.353 21 H HA -0.142 4.414 4.556 0.002 0.000 0.298 21 H C 2.201 177.552 175.328 0.038 0.000 1.103 21 H CA 1.440 57.507 56.048 0.032 0.000 1.293 21 H CB -0.160 29.618 29.762 0.027 0.000 1.372 21 H HN 0.214 nan 8.280 nan 0.000 0.501 22 L N 0.313 121.644 121.223 0.180 0.000 2.042 22 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 22 L C 2.238 179.188 176.870 0.133 0.000 1.076 22 L CA 1.249 56.151 54.840 0.103 0.000 0.749 22 L CB -0.603 41.489 42.059 0.054 0.000 0.893 22 L HN 0.204 nan 8.230 nan 0.000 0.432 23 V N -0.419 119.571 119.914 0.126 0.000 2.270 23 V HA -0.269 3.849 4.120 -0.002 0.000 0.245 23 V C 2.466 178.638 176.094 0.130 0.000 1.043 23 V CA 1.878 64.253 62.300 0.125 0.000 1.014 23 V CB -0.490 31.389 31.823 0.092 0.000 0.645 23 V HN 0.366 nan 8.190 nan 0.000 0.447 24 I N -0.618 120.016 120.570 0.107 0.000 2.087 24 I HA -0.370 3.798 4.170 -0.002 0.000 0.240 24 I C 2.542 178.717 176.117 0.095 0.000 1.054 24 I CA 2.130 63.479 61.300 0.081 0.000 1.311 24 I CB -0.583 37.448 38.000 0.051 0.000 1.024 24 I HN 0.206 nan 8.210 nan 0.000 0.402 25 M N -0.733 118.951 119.600 0.141 0.000 2.151 25 M HA -0.366 4.112 4.480 -0.002 0.000 0.256 25 M C 2.549 178.913 176.300 0.107 0.000 1.072 25 M CA 2.497 57.873 55.300 0.127 0.000 1.090 25 M CB -0.750 31.933 32.600 0.138 0.000 1.294 25 M HN 0.414 nan 8.290 nan 0.000 0.415 26 H N 0.482 119.579 119.070 0.045 0.000 2.253 26 H HA -0.193 4.361 4.556 -0.003 0.000 0.296 26 H C 1.725 177.071 175.328 0.031 0.000 1.074 26 H CA 2.410 58.477 56.048 0.033 0.000 1.263 26 H CB -0.306 29.473 29.762 0.028 0.000 1.363 26 H HN 0.550 nan 8.280 nan 0.000 0.489 27 E N 0.155 120.324 120.200 -0.051 0.000 2.502 27 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 27 E C -0.072 176.482 176.600 -0.077 0.000 1.062 27 E CA 0.266 56.593 56.400 -0.122 0.000 0.867 27 E CB 0.091 29.794 29.700 0.004 0.000 0.888 27 E HN 0.538 nan 8.360 nan 0.000 0.510 28 E N 0.176 120.348 120.200 -0.047 0.000 2.400 28 E HA 0.231 4.580 4.350 -0.002 0.000 0.232 28 E C 0.192 176.771 176.600 -0.035 0.000 0.988 28 E CA 0.020 56.402 56.400 -0.030 0.000 0.823 28 E CB 0.843 30.541 29.700 -0.003 0.000 1.246 28 E HN 0.430 nan 8.360 nan 0.000 0.441 29 G N 3.562 112.327 108.800 -0.059 0.000 3.548 29 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.224 29 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.224 29 G C 0.649 175.522 174.900 -0.044 0.000 1.351 29 G CA 0.805 45.879 45.100 -0.044 0.000 0.905 29 G HN 0.522 nan 8.290 nan 0.000 0.561 30 E N 0.699 120.884 120.200 -0.025 0.000 3.918 30 E HA 0.330 4.679 4.350 -0.002 0.000 0.183 30 E C 1.321 177.942 176.600 0.035 0.000 1.021 30 E CA 0.695 57.104 56.400 0.015 0.000 1.431 30 E CB -0.105 29.607 29.700 0.019 0.000 1.140 30 E HN 0.964 nan 8.360 nan 0.000 0.435 31 V N -1.318 118.626 119.914 0.051 0.000 3.217 31 V HA 0.033 4.152 4.120 -0.002 0.000 0.264 31 V C 0.963 177.092 176.094 0.058 0.000 1.135 31 V CA 1.093 63.429 62.300 0.059 0.000 1.142 31 V CB -0.517 31.357 31.823 0.085 0.000 0.754 31 V HN -0.001 nan 8.190 nan 0.000 0.484 32 D N 1.837 122.283 120.400 0.077 0.000 2.378 32 D HA 0.105 4.744 4.640 -0.002 0.000 0.227 32 D C 1.872 178.284 176.300 0.187 0.000 1.012 32 D CA 1.035 55.111 54.000 0.127 0.000 0.905 32 D CB -0.183 40.664 40.800 0.080 0.000 0.895 32 D HN 0.527 nan 8.370 nan 0.000 0.532 33 G N 0.417 109.292 108.800 0.125 0.000 2.611 33 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.147 33 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.147 33 G C 0.678 175.651 174.900 0.121 0.000 1.798 33 G CA -0.084 45.105 45.100 0.147 0.000 0.973 33 G HN -0.023 nan 8.290 nan 0.000 0.416 34 K N -0.089 120.309 120.400 -0.003 0.000 2.098 34 K HA 0.449 4.768 4.320 -0.002 0.000 0.257 34 K C 1.320 177.715 176.600 -0.341 0.000 0.999 34 K CA 0.229 56.435 56.287 -0.136 0.000 0.924 34 K CB 1.141 33.614 32.500 -0.044 0.000 1.028 34 K HN 0.610 nan 8.250 nan 0.000 0.466 35 A N 2.165 124.699 122.820 -0.477 0.000 3.390 35 A HA -0.284 4.034 4.320 -0.002 0.000 0.233 35 A C 0.636 178.110 177.584 -0.183 0.000 0.426 35 A CA 1.965 53.842 52.037 -0.267 0.000 1.101 35 A CB -2.062 16.866 19.000 -0.118 0.000 1.351 35 A HN 0.868 nan 8.150 nan 0.000 0.654 36 I N -0.029 120.452 120.570 -0.148 0.000 2.755 36 I HA -0.206 3.963 4.170 -0.002 0.000 0.126 36 I C -1.487 174.585 176.117 -0.075 0.000 0.885 36 I CA 0.347 61.592 61.300 -0.092 0.000 2.786 36 I CB -1.543 36.407 38.000 -0.083 0.000 0.577 36 I HN 0.386 nan 8.210 nan 0.000 0.352 37 P HA -0.085 nan 4.420 nan 0.000 0.270 37 P C 0.272 177.550 177.300 -0.035 0.000 1.221 37 P CA 0.033 63.106 63.100 -0.046 0.000 0.788 37 P CB 0.471 32.149 31.700 -0.036 0.000 0.904 38 D N 0.920 121.303 120.400 -0.028 0.000 2.658 38 D HA -0.088 4.551 4.640 -0.002 0.000 0.230 38 D C 0.460 176.747 176.300 -0.022 0.000 1.118 38 D CA 0.745 54.731 54.000 -0.022 0.000 0.848 38 D CB 0.321 41.111 40.800 -0.017 0.000 1.160 38 D HN 0.312 nan 8.370 nan 0.000 0.497 39 L N 3.318 124.528 121.223 -0.021 0.000 3.184 39 L HA 0.011 4.350 4.340 -0.002 0.000 0.283 39 L C 1.995 178.853 176.870 -0.021 0.000 1.218 39 L CA -0.085 54.742 54.840 -0.022 0.000 1.028 39 L CB 0.440 42.485 42.059 -0.023 0.000 1.400 39 L HN 0.376 nan 8.230 nan 0.000 0.591 40 T N -0.096 114.446 114.554 -0.020 0.000 2.746 40 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 40 T C 1.941 176.629 174.700 -0.020 0.000 1.039 40 T CA 1.467 63.555 62.100 -0.020 0.000 1.142 40 T CB -0.003 68.855 68.868 -0.017 0.000 0.866 40 T HN 0.449 nan 8.240 nan 0.000 0.444 41 A N 2.427 125.236 122.820 -0.018 0.000 1.841 41 A HA 0.017 4.335 4.320 -0.002 0.000 0.214 41 A C 0.260 177.833 177.584 -0.018 0.000 1.195 41 A CA 1.060 53.087 52.037 -0.018 0.000 0.611 41 A CB -1.653 17.338 19.000 -0.016 0.000 0.835 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 P HA -0.160 nan 4.420 nan 0.000 0.216 42 P C 1.724 179.012 177.300 -0.020 0.000 1.154 42 P CA 1.672 64.761 63.100 -0.019 0.000 0.865 42 P CB -0.294 31.394 31.700 -0.020 0.000 0.789 43 V N 0.747 120.648 119.914 -0.021 0.000 2.237 43 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 43 V C 2.710 178.791 176.094 -0.023 0.000 1.046 43 V CA 2.697 64.984 62.300 -0.023 0.000 1.007 43 V CB -1.629 30.177 31.823 -0.028 0.000 0.638 43 V HN 0.231 nan 8.190 nan 0.000 0.445 44 S N 1.182 116.869 115.700 -0.022 0.000 2.374 44 S HA -0.271 4.198 4.470 -0.002 0.000 0.227 44 S C 2.151 176.738 174.600 -0.020 0.000 1.037 44 S CA 1.461 59.648 58.200 -0.022 0.000 1.024 44 S CB -0.960 62.227 63.200 -0.020 0.000 0.861 44 S HN 0.669 nan 8.310 nan 0.000 0.456 45 A N 2.138 124.947 122.820 -0.019 0.000 1.882 45 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 45 A C 2.467 180.040 177.584 -0.018 0.000 1.253 45 A CA 2.549 54.575 52.037 -0.018 0.000 0.664 45 A CB -1.579 17.411 19.000 -0.018 0.000 0.838 45 A HN 0.491 nan 8.150 nan 0.000 0.460 46 V N -0.573 119.330 119.914 -0.018 0.000 2.332 46 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 46 V C 2.702 178.786 176.094 -0.016 0.000 1.055 46 V CA 2.482 64.772 62.300 -0.016 0.000 1.038 46 V CB -0.914 30.900 31.823 -0.015 0.000 0.651 46 V HN 0.694 nan 8.190 nan 0.000 0.450 47 Q N -0.565 119.224 119.800 -0.019 0.000 2.096 47 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 47 Q C 2.361 178.349 176.000 -0.021 0.000 0.982 47 Q CA 1.984 57.775 55.803 -0.021 0.000 0.850 47 Q CB -0.373 28.351 28.738 -0.024 0.000 0.901 47 Q HN 0.688 nan 8.270 nan 0.000 0.422 48 A N 0.470 123.277 122.820 -0.022 0.000 1.902 48 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 48 A C 2.216 179.786 177.584 -0.024 0.000 1.181 48 A CA 1.681 53.704 52.037 -0.023 0.000 0.623 48 A CB -0.927 18.060 19.000 -0.022 0.000 0.818 48 A HN 0.482 nan 8.150 nan 0.000 0.443 49 A N -0.498 122.309 122.820 -0.021 0.000 1.877 49 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 49 A C 2.233 179.807 177.584 -0.018 0.000 1.186 49 A CA 1.904 53.929 52.037 -0.020 0.000 0.620 49 A CB -1.035 17.955 19.000 -0.017 0.000 0.822 49 A HN 0.443 nan 8.150 nan 0.000 0.443 50 V N -0.084 119.822 119.914 -0.013 0.000 2.343 50 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 50 V C 2.826 178.907 176.094 -0.020 0.000 1.051 50 V CA 2.296 64.592 62.300 -0.006 0.000 1.036 50 V CB -0.969 30.854 31.823 0.000 0.000 0.654 50 V HN 0.703 nan 8.190 nan 0.000 0.451 51 S N 1.603 117.286 115.700 -0.029 0.000 2.370 51 S HA -0.299 4.170 4.470 -0.002 0.000 0.226 51 S C 1.912 176.478 174.600 -0.057 0.000 1.033 51 S CA 2.347 60.520 58.200 -0.045 0.000 1.011 51 S CB -0.895 62.281 63.200 -0.040 0.000 0.852 51 S HN 0.911 nan 8.310 nan 0.000 0.457 52 N N 0.702 119.376 118.700 -0.044 0.000 2.104 52 N HA -0.166 4.573 4.740 -0.002 0.000 0.190 52 N C 1.964 177.443 175.510 -0.052 0.000 1.024 52 N CA 1.391 54.413 53.050 -0.047 0.000 0.853 52 N CB -0.536 37.924 38.487 -0.044 0.000 1.008 52 N HN 0.372 nan 8.380 nan 0.000 0.424 53 L N 1.547 122.748 121.223 -0.037 0.000 2.017 53 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 53 L C 2.260 179.101 176.870 -0.049 0.000 1.073 53 L CA 1.282 56.110 54.840 -0.019 0.000 0.745 53 L CB -0.775 41.293 42.059 0.016 0.000 0.894 53 L HN 0.132 nan 8.230 nan 0.000 0.432 54 V N 0.010 119.861 119.914 -0.105 0.000 2.255 54 V HA -0.348 3.771 4.120 -0.002 0.000 0.247 54 V C 2.715 178.599 176.094 -0.350 0.000 1.051 54 V CA 2.090 64.195 62.300 -0.325 0.000 1.018 54 V CB -0.701 30.943 31.823 -0.299 0.000 0.641 54 V HN 0.513 nan 8.190 nan 0.000 0.445 55 R N -0.387 119.992 120.500 -0.202 0.000 2.224 55 R HA -0.277 4.062 4.340 -0.002 0.000 0.251 55 R C 2.085 178.309 176.300 -0.126 0.000 1.123 55 R CA 2.784 58.797 56.100 -0.145 0.000 0.944 55 R CB -0.628 29.619 30.300 -0.089 0.000 0.910 55 R HN 0.481 nan 8.270 nan 0.000 0.440 56 V N -0.759 119.102 119.914 -0.087 0.000 2.453 56 V HA -0.095 4.023 4.120 -0.002 0.000 0.247 56 V C 2.367 178.465 176.094 0.007 0.000 1.048 56 V CA 1.870 64.147 62.300 -0.038 0.000 1.049 56 V CB -1.011 30.795 31.823 -0.028 0.000 0.672 56 V HN 0.645 nan 8.190 nan 0.000 0.457 57 G N 0.398 109.211 108.800 0.022 0.000 2.480 57 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 57 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 57 G C 1.628 176.632 174.900 0.174 0.000 1.200 57 G CA 1.065 46.312 45.100 0.245 0.000 0.782 57 G HN 0.464 nan 8.290 nan 0.000 0.554 58 K N 0.378 120.628 120.400 -0.251 0.000 2.059 58 K HA -0.162 4.157 4.320 -0.002 0.000 0.212 58 K C 2.420 179.012 176.600 -0.012 0.000 1.050 58 K CA 1.604 57.803 56.287 -0.146 0.000 0.927 58 K CB -0.259 32.072 32.500 -0.282 0.000 0.714 58 K HN 0.441 nan 8.250 nan 0.000 0.447 59 E N 0.079 120.264 120.200 -0.024 0.000 2.033 59 E HA -0.191 4.158 4.350 -0.002 0.000 0.199 59 E C 2.126 178.761 176.600 0.059 0.000 1.011 59 E CA 2.066 58.472 56.400 0.011 0.000 0.815 59 E CB -0.152 29.549 29.700 0.002 0.000 0.755 59 E HN 0.306 nan 8.360 nan 0.000 0.451 60 T N 0.923 115.537 114.554 0.100 0.000 2.624 60 T HA -0.210 4.138 4.350 -0.002 0.000 0.268 60 T C 2.072 176.852 174.700 0.133 0.000 1.041 60 T CA 1.638 63.830 62.100 0.152 0.000 1.159 60 T CB -0.557 68.457 68.868 0.244 0.000 0.863 60 T HN -0.023 nan 8.240 nan 0.000 0.434 61 V N 1.779 121.787 119.914 0.157 0.000 2.250 61 V HA -0.291 3.828 4.120 -0.002 0.000 0.250 61 V C 2.664 178.804 176.094 0.077 0.000 1.060 61 V CA 2.352 64.728 62.300 0.127 0.000 1.030 61 V CB -0.754 31.172 31.823 0.171 0.000 0.643 61 V HN 0.566 nan 8.190 nan 0.000 0.445 62 Q N -0.212 119.628 119.800 0.067 0.000 2.297 62 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 62 Q C 1.800 177.820 176.000 0.033 0.000 0.962 62 Q CA 1.599 57.427 55.803 0.042 0.000 0.879 62 Q CB -0.032 28.724 28.738 0.031 0.000 0.947 62 Q HN 0.848 nan 8.270 nan 0.000 0.462 63 T N -1.758 112.820 114.554 0.040 0.000 5.323 63 T HA 0.020 4.369 4.350 -0.002 0.000 0.341 63 T C 0.357 175.074 174.700 0.028 0.000 0.998 63 T CA 0.618 62.739 62.100 0.034 0.000 1.043 63 T CB -0.019 68.874 68.868 0.041 0.000 1.660 63 T HN 0.367 nan 8.240 nan 0.000 0.395 64 T N 0.629 115.197 114.554 0.024 0.000 0.554 64 T HA -0.155 4.194 4.350 -0.002 0.000 0.772 64 T C 0.540 175.233 174.700 -0.011 0.000 0.992 64 T CA 1.152 63.253 62.100 0.002 0.000 4.069 64 T CB -0.863 68.001 68.868 -0.007 0.000 2.298 64 T HN 0.762 nan 8.240 nan 0.000 0.397 65 E N 2.119 122.305 120.200 -0.023 0.000 2.358 65 E HA 0.027 4.376 4.350 -0.002 0.000 0.195 65 E C 0.531 177.110 176.600 -0.034 0.000 1.010 65 E CA 0.443 56.829 56.400 -0.025 0.000 0.856 65 E CB 0.145 29.829 29.700 -0.026 0.000 0.795 65 E HN 0.655 nan 8.360 nan 0.000 0.504 66 D N 0.782 121.151 120.400 -0.052 0.000 2.339 66 D HA -0.038 4.601 4.640 -0.002 0.000 0.256 66 D C 0.688 176.959 176.300 -0.048 0.000 1.214 66 D CA 0.141 54.103 54.000 -0.063 0.000 0.877 66 D CB 1.155 41.895 40.800 -0.101 0.000 1.111 66 D HN -0.063 nan 8.370 nan 0.000 0.478 67 Q N 3.309 123.086 119.800 -0.039 0.000 2.269 67 Q HA 0.031 4.370 4.340 -0.002 0.000 0.201 67 Q C 1.481 177.460 176.000 -0.034 0.000 0.946 67 Q CA 1.028 56.814 55.803 -0.029 0.000 0.877 67 Q CB 0.037 28.762 28.738 -0.022 0.000 0.963 67 Q HN 0.690 nan 8.270 nan 0.000 0.472 68 I N 0.008 120.551 120.570 -0.044 0.000 2.394 68 I HA -0.210 3.959 4.170 -0.002 0.000 0.251 68 I C 1.868 177.950 176.117 -0.058 0.000 1.136 68 I CA 0.392 61.662 61.300 -0.050 0.000 1.425 68 I CB -0.193 37.774 38.000 -0.054 0.000 1.079 68 I HN 0.273 nan 8.210 nan 0.000 0.425 69 L N 0.972 122.155 121.223 -0.067 0.000 1.976 69 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 69 L C 2.464 179.309 176.870 -0.042 0.000 1.071 69 L CA 1.972 56.771 54.840 -0.069 0.000 0.746 69 L CB -0.586 41.420 42.059 -0.089 0.000 0.890 69 L HN 0.030 nan 8.230 nan 0.000 0.432 70 K N -0.977 119.409 120.400 -0.024 0.000 2.107 70 K HA -0.288 4.031 4.320 -0.002 0.000 0.211 70 K C 2.388 178.980 176.600 -0.014 0.000 1.049 70 K CA 2.196 58.481 56.287 -0.003 0.000 0.927 70 K CB -0.234 32.266 32.500 0.000 0.000 0.714 70 K HN 0.231 nan 8.250 nan 0.000 0.452 71 R N 0.062 120.545 120.500 -0.029 0.000 2.073 71 R HA -0.112 4.226 4.340 -0.002 0.000 0.229 71 R C 1.165 177.430 176.300 -0.059 0.000 1.120 71 R CA 1.883 57.963 56.100 -0.035 0.000 0.967 71 R CB 0.074 30.354 30.300 -0.033 0.000 0.862 71 R HN 0.147 nan 8.270 nan 0.000 0.436 72 D N -0.322 120.034 120.400 -0.074 0.000 2.301 72 D HA -0.050 4.589 4.640 -0.002 0.000 0.206 72 D C 1.614 177.818 176.300 -0.160 0.000 0.979 72 D CA 0.593 54.536 54.000 -0.095 0.000 0.874 72 D CB 0.196 40.950 40.800 -0.077 0.000 0.968 72 D HN 0.192 nan 8.370 nan 0.000 0.510 73 M N 0.470 119.951 119.600 -0.199 0.000 2.156 73 M HA 0.006 4.485 4.480 -0.002 0.000 0.264 73 M C -1.276 174.525 176.300 -0.832 0.000 1.067 73 M CA 1.132 56.194 55.300 -0.396 0.000 1.131 73 M CB -0.602 31.838 32.600 -0.267 0.000 1.368 73 M HN -0.162 nan 8.290 nan 0.000 0.416 74 P HA -0.194 nan 4.420 nan 0.000 0.216 74 P C -1.426 175.658 177.300 -0.360 0.000 1.167 74 P CA 2.344 65.204 63.100 -0.401 0.000 0.933 74 P CB -1.823 29.855 31.700 -0.037 0.000 0.793 75 P HA -0.169 nan 4.420 nan 0.000 0.218 75 P C 1.458 178.684 177.300 -0.123 0.000 1.146 75 P CA 2.173 65.205 63.100 -0.112 0.000 0.813 75 P CB -0.723 30.924 31.700 -0.087 0.000 0.778 76 A N -0.648 122.022 122.820 -0.249 0.000 1.873 76 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 76 A C 2.091 179.667 177.584 -0.013 0.000 1.193 76 A CA 1.722 53.663 52.037 -0.160 0.000 0.629 76 A CB -1.897 16.960 19.000 -0.238 0.000 0.826 76 A HN 0.169 nan 8.150 nan 0.000 0.447 77 F N -0.183 119.776 119.950 0.014 0.000 2.120 77 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 77 F C 2.251 178.055 175.800 0.006 0.000 1.095 77 F CA 1.051 59.057 58.000 0.010 0.000 1.249 77 F CB -0.470 38.535 39.000 0.009 0.000 0.995 77 F HN 0.165 nan 8.300 nan 0.000 0.480 78 I N 0.187 120.857 120.570 0.168 0.000 2.163 78 I HA -0.285 3.883 4.170 -0.002 0.000 0.240 78 I C 2.485 178.641 176.117 0.064 0.000 1.081 78 I CA 1.342 62.699 61.300 0.095 0.000 1.353 78 I CB -0.452 37.583 38.000 0.058 0.000 1.054 78 I HN 0.024 nan 8.210 nan 0.000 0.407 79 K N 0.682 121.110 120.400 0.046 0.000 2.059 79 K HA -0.237 4.081 4.320 -0.002 0.000 0.212 79 K C 2.053 178.677 176.600 0.041 0.000 1.050 79 K CA 1.833 58.140 56.287 0.033 0.000 0.927 79 K CB -0.297 32.214 32.500 0.018 0.000 0.714 79 K HN 0.142 nan 8.250 nan 0.000 0.447 80 V N 0.429 120.378 119.914 0.059 0.000 2.488 80 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 80 V C 2.059 178.182 176.094 0.049 0.000 1.046 80 V CA 1.947 64.283 62.300 0.059 0.000 1.053 80 V CB -0.089 31.787 31.823 0.088 0.000 0.679 80 V HN 0.452 nan 8.190 nan 0.000 0.458 81 E N 0.112 120.347 120.200 0.060 0.000 2.047 81 E HA -0.260 4.088 4.350 -0.002 0.000 0.191 81 E C 2.044 178.654 176.600 0.017 0.000 0.987 81 E CA 1.592 58.015 56.400 0.038 0.000 0.799 81 E CB -0.196 29.534 29.700 0.050 0.000 0.752 81 E HN 0.684 nan 8.360 nan 0.000 0.449 82 N N 0.362 119.075 118.700 0.022 0.000 2.104 82 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 82 N C 1.598 177.106 175.510 -0.003 0.000 1.024 82 N CA 1.735 54.790 53.050 0.009 0.000 0.853 82 N CB -0.319 38.179 38.487 0.018 0.000 1.008 82 N HN 0.222 nan 8.380 nan 0.000 0.424 83 A N 0.045 122.871 122.820 0.008 0.000 1.927 83 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 83 A C 2.697 180.269 177.584 -0.021 0.000 1.185 83 A CA 1.844 53.884 52.037 0.004 0.000 0.639 83 A CB -1.360 17.650 19.000 0.016 0.000 0.820 83 A HN 0.601 nan 8.150 nan 0.000 0.451 84 C N -1.440 117.847 119.300 -0.022 0.000 2.436 84 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 84 C C 2.913 177.861 174.990 -0.069 0.000 1.241 84 C CA 1.366 60.362 59.018 -0.037 0.000 1.721 84 C CB -1.639 26.085 27.740 -0.026 0.000 2.043 84 C HN 0.679 nan 8.230 nan 0.000 0.472 85 T N 1.316 115.829 114.554 -0.068 0.000 2.616 85 T HA -0.362 3.986 4.350 -0.002 0.000 0.261 85 T C 1.633 176.218 174.700 -0.192 0.000 1.105 85 T CA 2.351 64.388 62.100 -0.104 0.000 1.159 85 T CB -0.469 68.352 68.868 -0.079 0.000 0.856 85 T HN 0.601 nan 8.240 nan 0.000 0.449 86 K N 0.580 120.856 120.400 -0.207 0.000 2.103 86 K HA 0.020 4.339 4.320 -0.002 0.000 0.207 86 K C 2.293 178.715 176.600 -0.297 0.000 1.048 86 K CA 1.012 57.070 56.287 -0.381 0.000 0.930 86 K CB -0.359 32.044 32.500 -0.161 0.000 0.716 86 K HN 0.339 nan 8.250 nan 0.000 0.444 87 L N 0.149 121.286 121.223 -0.143 0.000 2.056 87 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 87 L C 2.229 179.040 176.870 -0.099 0.000 1.078 87 L CA 0.899 55.686 54.840 -0.089 0.000 0.749 87 L CB -0.579 41.449 42.059 -0.051 0.000 0.901 87 L HN -0.005 nan 8.230 nan 0.000 0.433 88 V N -0.033 119.815 119.914 -0.109 0.000 2.407 88 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 88 V C 2.690 178.721 176.094 -0.104 0.000 1.055 88 V CA 1.767 64.014 62.300 -0.089 0.000 1.049 88 V CB -0.631 31.143 31.823 -0.081 0.000 0.662 88 V HN 0.391 nan 8.190 nan 0.000 0.455 89 R N 0.981 121.373 120.500 -0.180 0.000 2.062 89 R HA 0.005 4.344 4.340 -0.002 0.000 0.229 89 R C 2.222 178.471 176.300 -0.086 0.000 1.128 89 R CA 1.735 57.726 56.100 -0.182 0.000 0.960 89 R CB -1.089 28.971 30.300 -0.399 0.000 0.855 89 R HN 0.417 nan 8.270 nan 0.000 0.432 90 A N 0.423 123.190 122.820 -0.089 0.000 1.948 90 A HA -0.113 4.206 4.320 -0.002 0.000 0.220 90 A C 2.259 179.849 177.584 0.010 0.000 1.177 90 A CA 1.944 54.000 52.037 0.032 0.000 0.636 90 A CB -1.076 17.948 19.000 0.040 0.000 0.815 90 A HN 0.497 nan 8.150 nan 0.000 0.449 91 A N -1.365 121.443 122.820 -0.021 0.000 1.823 91 A HA -0.204 4.115 4.320 -0.002 0.000 0.214 91 A C 1.938 179.516 177.584 -0.010 0.000 1.227 91 A CA 1.931 53.957 52.037 -0.018 0.000 0.616 91 A CB -1.121 17.862 19.000 -0.028 0.000 0.874 91 A HN 0.561 nan 8.150 nan 0.000 0.455 92 Q N -1.490 118.302 119.800 -0.014 0.000 2.277 92 Q HA -0.378 3.961 4.340 -0.002 0.000 0.222 92 Q C 2.106 178.112 176.000 0.010 0.000 1.083 92 Q CA 3.079 58.878 55.803 -0.006 0.000 0.964 92 Q CB -0.412 28.318 28.738 -0.015 0.000 1.088 92 Q HN 0.707 nan 8.270 nan 0.000 0.477 93 M N -1.008 118.606 119.600 0.024 0.000 2.213 93 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 93 M C 1.826 178.146 176.300 0.033 0.000 1.062 93 M CA 0.915 56.242 55.300 0.045 0.000 1.105 93 M CB -0.067 32.583 32.600 0.083 0.000 1.385 93 M HN 0.247 nan 8.290 nan 0.000 0.417 94 L N -0.068 121.166 121.223 0.019 0.000 2.068 94 L HA -0.113 4.226 4.340 -0.002 0.000 0.204 94 L C 2.463 179.331 176.870 -0.003 0.000 1.076 94 L CA 1.753 56.594 54.840 0.002 0.000 0.753 94 L CB -1.418 40.634 42.059 -0.012 0.000 0.910 94 L HN 0.370 nan 8.230 nan 0.000 0.439 95 Q N -0.424 119.374 119.800 -0.003 0.000 2.182 95 Q HA -0.306 4.033 4.340 -0.002 0.000 0.213 95 Q C 2.005 178.010 176.000 0.008 0.000 1.000 95 Q CA 2.814 58.616 55.803 -0.002 0.000 0.889 95 Q CB -0.062 28.675 28.738 -0.002 0.000 0.932 95 Q HN 0.493 nan 8.270 nan 0.000 0.415 96 A N -0.325 122.505 122.820 0.016 0.000 1.874 96 A HA -0.053 4.266 4.320 -0.002 0.000 0.214 96 A C 0.645 178.252 177.584 0.038 0.000 1.189 96 A CA 1.258 53.310 52.037 0.026 0.000 0.615 96 A CB 0.165 19.182 19.000 0.029 0.000 0.830 96 A HN 0.487 nan 8.150 nan 0.000 0.443 97 D N -2.397 118.028 120.400 0.042 0.000 2.330 97 D HA 0.395 5.034 4.640 -0.002 0.000 0.249 97 D C -2.342 173.983 176.300 0.042 0.000 1.306 97 D CA -1.874 52.168 54.000 0.069 0.000 0.956 97 D CB 1.363 42.217 40.800 0.090 0.000 1.261 97 D HN -0.149 nan 8.370 nan 0.000 0.544 98 P HA -0.181 nan 4.420 nan 0.000 0.218 98 P C 0.530 177.653 177.300 -0.295 0.000 1.150 98 P CA 1.265 64.257 63.100 -0.180 0.000 0.841 98 P CB 0.007 31.532 31.700 -0.291 0.000 0.784 99 Y N -1.610 118.705 120.300 0.025 0.000 2.471 99 Y HA 0.148 4.696 4.550 -0.002 0.000 0.286 99 Y C 1.277 177.198 175.900 0.035 0.000 1.188 99 Y CA -0.103 58.015 58.100 0.029 0.000 1.286 99 Y CB -0.704 37.770 38.460 0.022 0.000 1.072 99 Y HN -0.152 nan 8.280 nan 0.000 0.517 100 S N 0.442 116.212 115.700 0.116 0.000 2.596 100 S HA -0.029 4.440 4.470 -0.002 0.000 0.298 100 S C 1.403 176.054 174.600 0.085 0.000 1.255 100 S CA 0.030 58.285 58.200 0.091 0.000 1.083 100 S CB 0.746 63.986 63.200 0.066 0.000 0.837 100 S HN 0.350 nan 8.310 nan 0.000 0.499 101 V N 6.831 126.797 119.914 0.086 0.000 2.500 101 V HA 0.172 4.291 4.120 -0.002 0.000 0.243 101 V C -0.855 175.261 176.094 0.036 0.000 1.039 101 V CA 0.850 63.207 62.300 0.094 0.000 1.053 101 V CB -0.691 31.193 31.823 0.101 0.000 0.695 101 V HN 0.879 nan 8.190 nan 0.000 0.463 102 P HA 0.017 nan 4.420 nan 0.000 0.229 102 P C 1.613 178.869 177.300 -0.073 0.000 1.160 102 P CA 1.643 64.682 63.100 -0.102 0.000 0.777 102 P CB -0.006 31.614 31.700 -0.134 0.000 0.814 103 A N 1.297 124.145 122.820 0.046 0.000 1.883 103 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 103 A C 2.395 180.006 177.584 0.045 0.000 1.186 103 A CA 1.740 53.845 52.037 0.113 0.000 0.624 103 A CB -1.183 17.865 19.000 0.080 0.000 0.822 103 A HN 0.058 nan 8.150 nan 0.000 0.444 104 R N 0.352 120.836 120.500 -0.026 0.000 2.103 104 R HA -0.130 4.209 4.340 -0.002 0.000 0.242 104 R C 1.654 177.805 176.300 -0.249 0.000 1.142 104 R CA 1.792 57.811 56.100 -0.135 0.000 0.960 104 R CB -0.492 29.716 30.300 -0.153 0.000 0.858 104 R HN 0.564 nan 8.270 nan 0.000 0.439 105 D N -0.707 119.540 120.400 -0.256 0.000 2.117 105 D HA -0.163 4.475 4.640 -0.002 0.000 0.198 105 D C 1.637 177.891 176.300 -0.076 0.000 0.982 105 D CA 1.115 54.977 54.000 -0.229 0.000 0.828 105 D CB -0.374 40.299 40.800 -0.212 0.000 0.967 105 D HN 0.185 nan 8.370 nan 0.000 0.464 106 Y N 1.003 121.257 120.300 -0.077 0.000 2.207 106 Y HA -0.089 4.460 4.550 -0.002 0.000 0.287 106 Y C 2.404 178.275 175.900 -0.048 0.000 1.156 106 Y CA 0.352 58.423 58.100 -0.048 0.000 1.182 106 Y CB -0.606 37.834 38.460 -0.033 0.000 0.979 106 Y HN -0.020 nan 8.280 nan 0.000 0.521 107 L N -1.235 120.048 121.223 0.100 0.000 2.023 107 L HA -0.213 4.126 4.340 -0.002 0.000 0.205 107 L C 2.283 179.164 176.870 0.018 0.000 1.073 107 L CA 0.995 55.857 54.840 0.036 0.000 0.745 107 L CB -0.631 41.431 42.059 0.004 0.000 0.900 107 L HN 0.113 nan 8.230 nan 0.000 0.435 108 I N 0.009 120.571 120.570 -0.012 0.000 2.074 108 I HA -0.448 3.721 4.170 -0.002 0.000 0.238 108 I C 2.163 178.293 176.117 0.022 0.000 1.037 108 I CA 1.856 63.152 61.300 -0.007 0.000 1.301 108 I CB -0.428 37.546 38.000 -0.043 0.000 1.016 108 I HN 0.355 nan 8.210 nan 0.000 0.400 109 D N 0.335 120.756 120.400 0.035 0.000 2.309 109 D HA -0.107 4.532 4.640 -0.002 0.000 0.212 109 D C 1.964 178.301 176.300 0.063 0.000 0.968 109 D CA 1.257 55.291 54.000 0.056 0.000 0.882 109 D CB -0.026 40.818 40.800 0.073 0.000 0.918 109 D HN 0.509 nan 8.370 nan 0.000 0.503 110 G N 0.639 109.474 108.800 0.059 0.000 2.454 110 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.214 110 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.214 110 G C 1.796 176.713 174.900 0.028 0.000 1.217 110 G CA 1.015 46.136 45.100 0.033 0.000 0.799 110 G HN 0.220 nan 8.290 nan 0.000 0.538 111 S N 0.820 116.535 115.700 0.025 0.000 2.378 111 S HA -0.203 4.266 4.470 -0.002 0.000 0.229 111 S C 2.290 176.912 174.600 0.037 0.000 1.052 111 S CA 1.353 59.569 58.200 0.027 0.000 1.084 111 S CB -0.355 62.859 63.200 0.025 0.000 0.950 111 S HN 0.326 nan 8.310 nan 0.000 0.440 112 R N 0.805 121.330 120.500 0.041 0.000 2.120 112 R HA -0.056 4.283 4.340 -0.002 0.000 0.234 112 R C 2.697 179.025 176.300 0.047 0.000 1.123 112 R CA 1.214 57.343 56.100 0.047 0.000 0.975 112 R CB -0.952 29.374 30.300 0.043 0.000 0.866 112 R HN 0.563 nan 8.270 nan 0.000 0.446 113 G N 0.946 109.771 108.800 0.042 0.000 2.422 113 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 113 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 113 G C 1.483 176.407 174.900 0.040 0.000 1.146 113 G CA 0.380 45.503 45.100 0.039 0.000 0.769 113 G HN 0.178 nan 8.290 nan 0.000 0.547 114 I N -0.025 120.567 120.570 0.037 0.000 2.277 114 I HA -0.001 4.168 4.170 -0.002 0.000 0.243 114 I C 2.615 178.758 176.117 0.043 0.000 1.094 114 I CA 0.147 61.469 61.300 0.036 0.000 1.393 114 I CB -0.179 37.836 38.000 0.026 0.000 1.078 114 I HN 0.092 nan 8.210 nan 0.000 0.417 115 L N 0.233 121.487 121.223 0.050 0.000 1.991 115 L HA -0.388 3.951 4.340 -0.002 0.000 0.221 115 L C 2.752 179.672 176.870 0.084 0.000 1.079 115 L CA 2.367 57.251 54.840 0.072 0.000 0.778 115 L CB -0.442 41.673 42.059 0.094 0.000 0.893 115 L HN 0.324 nan 8.230 nan 0.000 0.437 116 S N -0.660 115.084 115.700 0.073 0.000 2.353 116 S HA -0.153 4.316 4.470 -0.002 0.000 0.222 116 S C 1.848 176.481 174.600 0.055 0.000 1.035 116 S CA 1.481 59.721 58.200 0.067 0.000 1.025 116 S CB -0.618 62.610 63.200 0.047 0.000 0.902 116 S HN 0.656 nan 8.310 nan 0.000 0.440 117 G N 0.829 109.656 108.800 0.045 0.000 2.679 117 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.217 117 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.217 117 G C 1.525 176.450 174.900 0.042 0.000 1.267 117 G CA 1.918 47.041 45.100 0.038 0.000 0.799 117 G HN 0.564 nan 8.290 nan 0.000 0.606 118 T N 0.789 115.374 114.554 0.051 0.000 2.653 118 T HA -0.299 4.050 4.350 -0.002 0.000 0.267 118 T C 2.543 177.275 174.700 0.053 0.000 1.037 118 T CA 2.213 64.342 62.100 0.048 0.000 1.159 118 T CB -0.715 68.173 68.868 0.033 0.000 0.859 118 T HN 0.401 nan 8.240 nan 0.000 0.449 119 S N 1.175 116.921 115.700 0.076 0.000 2.359 119 S HA -0.230 4.239 4.470 -0.002 0.000 0.222 119 S C 1.763 176.413 174.600 0.084 0.000 1.038 119 S CA 2.036 60.306 58.200 0.116 0.000 1.051 119 S CB -0.726 62.581 63.200 0.179 0.000 0.944 119 S HN 0.465 nan 8.310 nan 0.000 0.433 120 D N 1.219 121.650 120.400 0.052 0.000 2.092 120 D HA -0.079 4.560 4.640 -0.002 0.000 0.193 120 D C 1.988 178.296 176.300 0.013 0.000 0.994 120 D CA 0.961 54.972 54.000 0.018 0.000 0.828 120 D CB -0.678 40.116 40.800 -0.011 0.000 0.963 120 D HN 0.265 nan 8.370 nan 0.000 0.450 121 L N 0.818 122.048 121.223 0.012 0.000 1.997 121 L HA -0.197 4.142 4.340 -0.002 0.000 0.216 121 L C 2.183 179.098 176.870 0.075 0.000 1.074 121 L CA 1.607 56.462 54.840 0.024 0.000 0.763 121 L CB -1.141 40.949 42.059 0.051 0.000 0.890 121 L HN 0.152 nan 8.230 nan 0.000 0.434 122 L N -1.488 119.779 121.223 0.073 0.000 2.046 122 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 122 L C 2.594 179.531 176.870 0.111 0.000 1.077 122 L CA 0.821 55.715 54.840 0.090 0.000 0.747 122 L CB -0.468 41.627 42.059 0.060 0.000 0.896 122 L HN 0.291 nan 8.230 nan 0.000 0.432 123 L N -0.452 120.817 121.223 0.076 0.000 2.187 123 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 123 L C 2.451 179.336 176.870 0.026 0.000 1.100 123 L CA 1.534 56.397 54.840 0.038 0.000 0.765 123 L CB -0.826 41.231 42.059 -0.004 0.000 0.904 123 L HN 0.426 nan 8.230 nan 0.000 0.437 124 T N -1.232 113.347 114.554 0.043 0.000 2.852 124 T HA -0.150 4.199 4.350 -0.002 0.000 0.256 124 T C 1.613 176.335 174.700 0.035 0.000 1.038 124 T CA 0.617 62.724 62.100 0.013 0.000 1.141 124 T CB -0.429 68.434 68.868 -0.007 0.000 0.869 124 T HN 0.143 nan 8.240 nan 0.000 0.439 125 F N 2.158 122.103 119.950 -0.009 0.000 2.202 125 F HA -0.152 4.373 4.527 -0.003 0.000 0.301 125 F C 2.040 177.844 175.800 0.007 0.000 1.082 125 F CA 1.429 59.431 58.000 0.004 0.000 1.313 125 F CB -0.122 38.888 39.000 0.017 0.000 1.024 125 F HN 0.095 nan 8.300 nan 0.000 0.495 126 D N -0.217 120.316 120.400 0.223 0.000 2.103 126 D HA -0.156 4.482 4.640 -0.002 0.000 0.199 126 D C 2.062 178.386 176.300 0.041 0.000 0.978 126 D CA 1.448 55.540 54.000 0.154 0.000 0.829 126 D CB -0.129 40.763 40.800 0.153 0.000 0.981 126 D HN 0.358 nan 8.370 nan 0.000 0.464 127 E N 0.025 120.222 120.200 -0.006 0.000 2.086 127 E HA -0.284 4.065 4.350 -0.002 0.000 0.200 127 E C 2.076 178.634 176.600 -0.070 0.000 1.012 127 E CA 1.256 57.628 56.400 -0.047 0.000 0.812 127 E CB -0.219 29.442 29.700 -0.065 0.000 0.743 127 E HN 0.356 nan 8.360 nan 0.000 0.453 128 A N 1.136 123.881 122.820 -0.124 0.000 1.877 128 A HA -0.251 4.068 4.320 -0.002 0.000 0.216 128 A C 2.027 179.515 177.584 -0.160 0.000 1.186 128 A CA 1.699 53.624 52.037 -0.185 0.000 0.620 128 A CB -0.501 18.298 19.000 -0.334 0.000 0.822 128 A HN 0.098 nan 8.150 nan 0.000 0.443 129 E N -0.396 119.718 120.200 -0.143 0.000 2.130 129 E HA -0.139 4.209 4.350 -0.002 0.000 0.196 129 E C 1.938 178.532 176.600 -0.010 0.000 0.998 129 E CA 1.259 57.637 56.400 -0.037 0.000 0.806 129 E CB -0.458 29.294 29.700 0.087 0.000 0.738 129 E HN 0.305 nan 8.360 nan 0.000 0.459 130 V N 0.218 120.128 119.914 -0.006 0.000 2.358 130 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 130 V C 2.192 178.273 176.094 -0.022 0.000 1.047 130 V CA 1.774 64.074 62.300 -0.001 0.000 1.035 130 V CB -0.307 31.523 31.823 0.010 0.000 0.658 130 V HN 0.233 nan 8.190 nan 0.000 0.452 131 R N -0.115 120.359 120.500 -0.043 0.000 2.139 131 R HA -0.210 4.129 4.340 -0.002 0.000 0.243 131 R C 2.359 178.634 176.300 -0.042 0.000 1.145 131 R CA 1.501 57.574 56.100 -0.046 0.000 0.976 131 R CB -0.310 29.953 30.300 -0.061 0.000 0.866 131 R HN 0.501 nan 8.270 nan 0.000 0.449 132 K N 0.521 120.894 120.400 -0.045 0.000 2.026 132 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 132 K C 2.097 178.683 176.600 -0.024 0.000 1.048 132 K CA 1.346 57.611 56.287 -0.037 0.000 0.929 132 K CB -0.159 32.320 32.500 -0.035 0.000 0.713 132 K HN 0.112 nan 8.250 nan 0.000 0.439 133 I N 1.087 121.648 120.570 -0.016 0.000 2.118 133 I HA -0.359 3.810 4.170 -0.002 0.000 0.241 133 I C 2.251 178.360 176.117 -0.013 0.000 1.070 133 I CA 1.459 62.753 61.300 -0.010 0.000 1.327 133 I CB -0.442 37.557 38.000 -0.002 0.000 1.034 133 I HN 0.139 nan 8.210 nan 0.000 0.405 134 I N 0.231 120.792 120.570 -0.015 0.000 2.087 134 I HA -0.377 3.791 4.170 -0.002 0.000 0.240 134 I C 2.786 178.893 176.117 -0.017 0.000 1.054 134 I CA 1.502 62.793 61.300 -0.016 0.000 1.311 134 I CB -0.523 37.466 38.000 -0.019 0.000 1.024 134 I HN 0.198 nan 8.210 nan 0.000 0.402 135 R N 0.342 120.829 120.500 -0.022 0.000 2.153 135 R HA -0.191 4.148 4.340 -0.002 0.000 0.252 135 R C 2.198 178.484 176.300 -0.023 0.000 1.158 135 R CA 1.643 57.729 56.100 -0.023 0.000 0.975 135 R CB -0.980 29.303 30.300 -0.028 0.000 0.871 135 R HN 0.343 nan 8.270 nan 0.000 0.450 136 V N 0.139 120.040 119.914 -0.022 0.000 2.295 136 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 136 V C 2.594 178.676 176.094 -0.019 0.000 1.049 136 V CA 1.821 64.106 62.300 -0.024 0.000 1.024 136 V CB -0.673 31.138 31.823 -0.020 0.000 0.648 136 V HN 0.360 nan 8.190 nan 0.000 0.447 137 C N -0.091 119.201 119.300 -0.012 0.000 2.435 137 C HA -0.082 4.377 4.460 -0.002 0.000 0.279 137 C C 2.697 177.686 174.990 -0.002 0.000 1.321 137 C CA 0.417 59.432 59.018 -0.006 0.000 1.752 137 C CB -1.034 26.703 27.740 -0.005 0.000 1.959 137 C HN 0.527 nan 8.230 nan 0.000 0.500 138 K N 0.987 121.384 120.400 -0.005 0.000 2.097 138 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 138 K C 2.310 178.912 176.600 0.003 0.000 1.050 138 K CA 1.566 57.853 56.287 -0.001 0.000 0.938 138 K CB -0.593 31.903 32.500 -0.006 0.000 0.718 138 K HN 0.586 nan 8.250 nan 0.000 0.442 139 G N 2.147 110.942 108.800 -0.009 0.000 2.459 139 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 139 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 139 G C 1.612 176.511 174.900 -0.001 0.000 1.183 139 G CA 0.629 45.716 45.100 -0.022 0.000 0.776 139 G HN 0.123 nan 8.290 nan 0.000 0.552 140 I N 0.300 120.873 120.570 0.006 0.000 2.118 140 I HA -0.200 3.969 4.170 -0.002 0.000 0.241 140 I C 2.802 178.970 176.117 0.086 0.000 1.070 140 I CA 0.831 62.160 61.300 0.048 0.000 1.327 140 I CB -0.243 37.773 38.000 0.026 0.000 1.034 140 I HN 0.132 nan 8.210 nan 0.000 0.405 141 L N 0.260 121.512 121.223 0.049 0.000 2.089 141 L HA -0.303 4.036 4.340 -0.002 0.000 0.213 141 L C 2.526 179.436 176.870 0.066 0.000 1.079 141 L CA 1.641 56.508 54.840 0.044 0.000 0.758 141 L CB -0.447 41.626 42.059 0.023 0.000 0.891 141 L HN 0.316 nan 8.230 nan 0.000 0.433 142 E N -1.472 118.777 120.200 0.080 0.000 2.046 142 E HA -0.242 4.107 4.350 -0.002 0.000 0.190 142 E C 2.049 178.754 176.600 0.175 0.000 0.982 142 E CA 1.057 57.515 56.400 0.097 0.000 0.800 142 E CB -0.123 29.624 29.700 0.078 0.000 0.756 142 E HN 0.377 nan 8.360 nan 0.000 0.449 143 Y N 1.316 121.631 120.300 0.025 0.000 2.145 143 Y HA -0.236 4.312 4.550 -0.002 0.000 0.286 143 Y C 2.019 178.020 175.900 0.168 0.000 1.145 143 Y CA 0.861 58.998 58.100 0.061 0.000 1.148 143 Y CB -0.407 38.027 38.460 -0.044 0.000 0.981 143 Y HN 0.009 nan 8.280 nan 0.000 0.507 144 L N -0.153 121.167 121.223 0.162 0.000 1.991 144 L HA -0.328 4.011 4.340 -0.002 0.000 0.221 144 L C 2.420 179.299 176.870 0.014 0.000 1.079 144 L CA 2.514 57.400 54.840 0.076 0.000 0.778 144 L CB -1.865 40.220 42.059 0.044 0.000 0.893 144 L HN 0.194 nan 8.230 nan 0.000 0.437 145 T N -0.472 114.096 114.554 0.024 0.000 2.684 145 T HA -0.276 4.072 4.350 -0.002 0.000 0.259 145 T C 1.829 176.515 174.700 -0.024 0.000 1.086 145 T CA 2.149 64.252 62.100 0.005 0.000 1.155 145 T CB -0.509 68.383 68.868 0.039 0.000 0.848 145 T HN 0.200 nan 8.240 nan 0.000 0.464 146 V N 1.163 121.082 119.914 0.008 0.000 3.380 146 V HA 0.052 4.171 4.120 -0.002 0.000 0.268 146 V C 2.594 178.547 176.094 -0.236 0.000 1.168 146 V CA 0.951 63.236 62.300 -0.026 0.000 1.156 146 V CB -1.105 30.781 31.823 0.105 0.000 0.785 146 V HN 0.561 nan 8.190 nan 0.000 0.487 147 A N 1.113 123.718 122.820 -0.358 0.000 2.019 147 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 147 A C 2.211 179.538 177.584 -0.429 0.000 1.164 147 A CA 1.606 53.262 52.037 -0.635 0.000 0.644 147 A CB -0.342 18.390 19.000 -0.447 0.000 0.805 147 A HN 0.743 nan 8.150 nan 0.000 0.449 148 E N 0.226 120.254 120.200 -0.286 0.000 2.502 148 E HA -0.000 4.348 4.350 -0.002 0.000 0.194 148 E C 1.225 177.705 176.600 -0.199 0.000 1.062 148 E CA 1.165 57.404 56.400 -0.269 0.000 0.867 148 E CB -0.026 29.562 29.700 -0.186 0.000 0.888 148 E HN 0.560 nan 8.360 nan 0.000 0.510 149 V N -1.041 118.775 119.914 -0.164 0.000 3.572 149 V HA 0.201 4.320 4.120 -0.002 0.000 0.260 149 V C 0.787 176.849 176.094 -0.054 0.000 1.324 149 V CA -0.243 62.015 62.300 -0.069 0.000 1.068 149 V CB 0.597 32.400 31.823 -0.034 0.000 0.837 149 V HN 0.003 nan 8.190 nan 0.000 0.450 150 V N 2.582 122.399 119.914 -0.161 0.000 2.539 150 V HA -0.024 4.095 4.120 -0.002 0.000 0.294 150 V C 1.288 177.415 176.094 0.056 0.000 0.994 150 V CA 1.628 63.861 62.300 -0.112 0.000 1.169 150 V CB 0.057 31.720 31.823 -0.267 0.000 0.898 150 V HN 0.719 nan 8.190 nan 0.000 0.471 151 E N 1.776 122.025 120.200 0.082 0.000 2.572 151 E HA 0.130 4.478 4.350 -0.002 0.000 0.220 151 E C 0.418 177.036 176.600 0.031 0.000 0.945 151 E CA 0.214 56.684 56.400 0.116 0.000 1.070 151 E CB 0.930 30.687 29.700 0.094 0.000 1.090 151 E HN 0.911 nan 8.360 nan 0.000 0.506 152 T N -1.790 112.780 114.554 0.027 0.000 2.864 152 T HA 0.226 4.574 4.350 -0.002 0.000 0.289 152 T C 0.720 175.432 174.700 0.020 0.000 1.082 152 T CA -0.770 61.337 62.100 0.011 0.000 1.009 152 T CB 1.223 70.097 68.868 0.009 0.000 1.234 152 T HN -0.243 nan 8.240 nan 0.000 0.526 153 M N 0.663 120.271 119.600 0.014 0.000 2.082 153 M HA -0.058 4.421 4.480 -0.002 0.000 0.258 153 M C 2.025 178.344 176.300 0.032 0.000 1.071 153 M CA 1.706 57.019 55.300 0.021 0.000 1.103 153 M CB -1.408 31.201 32.600 0.014 0.000 1.307 153 M HN 0.860 nan 8.290 nan 0.000 0.409 154 E N 0.571 120.789 120.200 0.029 0.000 2.063 154 E HA -0.239 4.110 4.350 -0.002 0.000 0.221 154 E C 1.694 178.326 176.600 0.053 0.000 1.052 154 E CA 2.262 58.684 56.400 0.037 0.000 0.891 154 E CB -0.565 29.154 29.700 0.032 0.000 0.792 154 E HN 0.548 nan 8.360 nan 0.000 0.482 155 D N -0.077 120.356 120.400 0.054 0.000 2.182 155 D HA -0.183 4.456 4.640 -0.002 0.000 0.201 155 D C 2.200 178.558 176.300 0.097 0.000 0.986 155 D CA 0.677 54.722 54.000 0.075 0.000 0.847 155 D CB -0.219 40.613 40.800 0.054 0.000 0.942 155 D HN 0.177 nan 8.370 nan 0.000 0.467 156 L N 0.787 122.051 121.223 0.069 0.000 1.989 156 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 156 L C 2.531 179.477 176.870 0.126 0.000 1.071 156 L CA 1.069 55.957 54.840 0.080 0.000 0.749 156 L CB -0.135 41.956 42.059 0.053 0.000 0.890 156 L HN -0.097 nan 8.230 nan 0.000 0.431 157 V N -0.920 119.050 119.914 0.093 0.000 2.261 157 V HA -0.316 3.802 4.120 -0.002 0.000 0.246 157 V C 2.470 178.626 176.094 0.103 0.000 1.047 157 V CA 2.297 64.649 62.300 0.087 0.000 1.015 157 V CB -0.984 30.875 31.823 0.060 0.000 0.642 157 V HN 0.507 nan 8.190 nan 0.000 0.446 158 T N -0.790 113.826 114.554 0.104 0.000 2.594 158 T HA -0.368 3.981 4.350 -0.002 0.000 0.266 158 T C 1.680 176.484 174.700 0.172 0.000 1.070 158 T CA 2.875 65.045 62.100 0.118 0.000 1.166 158 T CB -0.510 68.429 68.868 0.117 0.000 0.862 158 T HN 0.582 nan 8.240 nan 0.000 0.436 159 Y N 1.493 121.840 120.300 0.079 0.000 2.070 159 Y HA -0.233 4.315 4.550 -0.002 0.000 0.280 159 Y C 2.974 178.947 175.900 0.121 0.000 1.148 159 Y CA 2.349 60.505 58.100 0.094 0.000 1.125 159 Y CB -0.860 37.572 38.460 -0.047 0.000 0.975 159 Y HN 0.367 nan 8.280 nan 0.000 0.492 160 T N -1.399 113.291 114.554 0.226 0.000 2.881 160 T HA -0.150 4.199 4.350 -0.002 0.000 0.270 160 T C 1.852 176.586 174.700 0.057 0.000 1.068 160 T CA 1.336 63.512 62.100 0.127 0.000 1.131 160 T CB -0.259 68.687 68.868 0.130 0.000 0.871 160 T HN 0.104 nan 8.240 nan 0.000 0.479 161 K N 1.895 122.332 120.400 0.061 0.000 2.160 161 K HA -0.047 4.272 4.320 -0.002 0.000 0.206 161 K C 1.902 178.504 176.600 0.003 0.000 1.047 161 K CA 1.411 57.718 56.287 0.032 0.000 0.930 161 K CB -0.473 32.049 32.500 0.036 0.000 0.720 161 K HN 0.595 nan 8.250 nan 0.000 0.450 162 N N 0.125 118.820 118.700 -0.009 0.000 2.420 162 N HA -0.063 4.676 4.740 -0.002 0.000 0.185 162 N C 1.695 177.161 175.510 -0.074 0.000 1.033 162 N CA -0.008 52.996 53.050 -0.076 0.000 0.879 162 N CB -0.701 37.680 38.487 -0.177 0.000 1.071 162 N HN -0.048 nan 8.380 nan 0.000 0.437 163 L N 2.022 123.239 121.223 -0.010 0.000 1.965 163 L HA -0.137 4.201 4.340 -0.002 0.000 0.226 163 L C 2.194 179.060 176.870 -0.008 0.000 1.083 163 L CA 2.378 57.220 54.840 0.004 0.000 0.790 163 L CB -1.796 40.229 42.059 -0.057 0.000 0.898 163 L HN 0.298 nan 8.230 nan 0.000 0.439 164 G N -0.144 108.658 108.800 0.004 0.000 2.597 164 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.222 164 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.222 164 G C -0.781 174.118 174.900 -0.003 0.000 1.135 164 G CA 1.178 46.283 45.100 0.008 0.000 0.759 164 G HN 0.430 nan 8.290 nan 0.000 0.595 165 P HA 0.057 nan 4.420 nan 0.000 0.214 165 P C 2.269 179.549 177.300 -0.033 0.000 1.162 165 P CA 1.479 64.565 63.100 -0.023 0.000 0.871 165 P CB -0.596 31.085 31.700 -0.032 0.000 0.783 166 G N 0.430 109.198 108.800 -0.053 0.000 2.624 166 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.221 166 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.221 166 G C 1.572 176.455 174.900 -0.029 0.000 1.169 166 G CA 1.511 46.577 45.100 -0.058 0.000 0.771 166 G HN 0.107 nan 8.290 nan 0.000 0.598 167 M N 0.463 120.055 119.600 -0.015 0.000 2.082 167 M HA -0.120 4.358 4.480 -0.002 0.000 0.258 167 M C 2.772 179.069 176.300 -0.005 0.000 1.069 167 M CA 2.122 57.420 55.300 -0.004 0.000 1.102 167 M CB -1.607 30.996 32.600 0.005 0.000 1.336 167 M HN 0.282 nan 8.290 nan 0.000 0.404 168 T N -0.017 114.532 114.554 -0.007 0.000 2.708 168 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 168 T C 1.849 176.545 174.700 -0.007 0.000 1.037 168 T CA 1.559 63.656 62.100 -0.005 0.000 1.146 168 T CB -0.269 68.597 68.868 -0.004 0.000 0.865 168 T HN 0.374 nan 8.240 nan 0.000 0.435 169 K N 0.780 121.172 120.400 -0.013 0.000 2.044 169 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 169 K C 2.444 179.038 176.600 -0.009 0.000 1.049 169 K CA 1.646 57.926 56.287 -0.013 0.000 0.927 169 K CB -0.311 32.176 32.500 -0.022 0.000 0.713 169 K HN 0.337 nan 8.250 nan 0.000 0.443 170 M N 0.301 119.895 119.600 -0.010 0.000 2.059 170 M HA -0.198 4.280 4.480 -0.002 0.000 0.259 170 M C 2.095 178.395 176.300 -0.000 0.000 1.072 170 M CA 1.997 57.294 55.300 -0.006 0.000 1.117 170 M CB -0.298 32.298 32.600 -0.006 0.000 1.320 170 M HN 0.255 nan 8.290 nan 0.000 0.408 171 A N 0.990 123.810 122.820 0.000 0.000 1.894 171 A HA -0.334 3.985 4.320 -0.002 0.000 0.220 171 A C 2.186 179.773 177.584 0.005 0.000 1.237 171 A CA 2.624 54.663 52.037 0.003 0.000 0.660 171 A CB -1.253 17.748 19.000 0.003 0.000 0.835 171 A HN 0.677 nan 8.150 nan 0.000 0.461 172 K N -0.490 119.912 120.400 0.003 0.000 2.032 172 K HA -0.266 4.053 4.320 -0.002 0.000 0.218 172 K C 2.236 178.841 176.600 0.007 0.000 1.054 172 K CA 2.525 58.815 56.287 0.005 0.000 0.941 172 K CB -0.359 32.142 32.500 0.003 0.000 0.720 172 K HN 0.754 nan 8.250 nan 0.000 0.449 173 M N -1.014 118.590 119.600 0.007 0.000 2.288 173 M HA -0.027 4.452 4.480 -0.002 0.000 0.266 173 M C 1.928 178.236 176.300 0.013 0.000 1.072 173 M CA 0.899 56.205 55.300 0.010 0.000 1.132 173 M CB -0.420 32.185 32.600 0.009 0.000 1.386 173 M HN -0.050 nan 8.290 nan 0.000 0.432 174 I N 2.410 122.986 120.570 0.011 0.000 2.127 174 I HA -0.272 3.896 4.170 -0.002 0.000 0.241 174 I C 2.189 178.316 176.117 0.015 0.000 1.075 174 I CA 1.936 63.244 61.300 0.013 0.000 1.334 174 I CB -0.897 37.109 38.000 0.011 0.000 1.040 174 I HN 0.407 nan 8.210 nan 0.000 0.405 175 D N 0.183 120.591 120.400 0.013 0.000 2.092 175 D HA -0.263 4.375 4.640 -0.002 0.000 0.193 175 D C 2.195 178.504 176.300 0.015 0.000 0.994 175 D CA 1.654 55.662 54.000 0.014 0.000 0.828 175 D CB -0.165 40.642 40.800 0.011 0.000 0.963 175 D HN 0.576 nan 8.370 nan 0.000 0.450 176 E N -0.594 119.615 120.200 0.015 0.000 2.268 176 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 176 E C 2.117 178.730 176.600 0.021 0.000 0.995 176 E CA 0.560 56.970 56.400 0.017 0.000 0.836 176 E CB -0.085 29.624 29.700 0.016 0.000 0.763 176 E HN 0.054 nan 8.360 nan 0.000 0.491 177 R N 1.361 121.875 120.500 0.022 0.000 2.073 177 R HA -0.131 4.208 4.340 -0.002 0.000 0.229 177 R C 2.517 178.832 176.300 0.025 0.000 1.120 177 R CA 1.949 58.065 56.100 0.026 0.000 0.967 177 R CB -0.515 29.801 30.300 0.026 0.000 0.862 177 R HN 0.313 nan 8.270 nan 0.000 0.436 178 Q N 0.851 120.665 119.800 0.024 0.000 2.124 178 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 178 Q C 1.546 177.561 176.000 0.025 0.000 0.977 178 Q CA 1.918 57.738 55.803 0.028 0.000 0.850 178 Q CB -0.161 28.595 28.738 0.029 0.000 0.901 178 Q HN 0.578 nan 8.270 nan 0.000 0.429 179 Q N 0.108 119.920 119.800 0.021 0.000 2.443 179 Q HA -0.154 4.184 4.340 -0.002 0.000 0.213 179 Q C 1.566 177.576 176.000 0.017 0.000 0.982 179 Q CA 1.328 57.142 55.803 0.017 0.000 0.894 179 Q CB 0.099 28.846 28.738 0.014 0.000 0.947 179 Q HN 0.288 nan 8.270 nan 0.000 0.480 180 E N -0.136 120.076 120.200 0.020 0.000 2.170 180 E HA 0.025 4.374 4.350 -0.002 0.000 0.191 180 E C 0.005 176.613 176.600 0.013 0.000 0.981 180 E CA 0.346 56.758 56.400 0.021 0.000 0.830 180 E CB 0.282 30.001 29.700 0.031 0.000 0.775 180 E HN 0.230 nan 8.360 nan 0.000 0.470 181 L N 0.103 121.332 121.223 0.011 0.000 2.456 181 L HA 0.188 4.527 4.340 -0.002 0.000 0.257 181 L C 0.719 177.602 176.870 0.022 0.000 1.162 181 L CA 0.124 54.965 54.840 0.001 0.000 0.808 181 L CB 0.879 42.951 42.059 0.021 0.000 1.136 181 L HN -0.088 nan 8.230 nan 0.000 0.466 182 T N -1.304 113.272 114.554 0.036 0.000 3.186 182 T HA 0.187 4.535 4.350 -0.002 0.000 0.257 182 T C -0.011 174.525 174.700 -0.274 0.000 1.029 182 T CA 0.024 62.075 62.100 -0.082 0.000 0.916 182 T CB -0.501 68.279 68.868 -0.147 0.000 1.041 182 T HN 0.368 nan 8.240 nan 0.000 0.562 183 H N 1.118 120.216 119.070 0.046 0.000 2.744 183 H HA 0.302 4.856 4.556 -0.003 0.000 0.339 183 H C 0.380 175.705 175.328 -0.005 0.000 1.004 183 H CA -0.588 55.484 56.048 0.039 0.000 1.257 183 H CB 1.886 31.785 29.762 0.228 0.000 1.552 183 H HN -0.026 nan 8.280 nan 0.000 0.522 184 Q N 1.866 121.672 119.800 0.009 0.000 2.172 184 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 184 Q C 1.265 177.256 176.000 -0.016 0.000 0.964 184 Q CA 1.053 56.855 55.803 -0.002 0.000 0.855 184 Q CB 0.456 29.181 28.738 -0.020 0.000 0.918 184 Q HN 0.722 nan 8.270 nan 0.000 0.444 185 E N -0.703 119.444 120.200 -0.089 0.000 2.077 185 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 185 E C 1.776 178.336 176.600 -0.068 0.000 0.989 185 E CA 1.000 57.327 56.400 -0.122 0.000 0.800 185 E CB -0.061 29.515 29.700 -0.208 0.000 0.746 185 E HN 0.568 nan 8.360 nan 0.000 0.452 186 H N -0.137 118.961 119.070 0.046 0.000 2.353 186 H HA -0.004 4.551 4.556 -0.002 0.000 0.300 186 H C 2.271 177.613 175.328 0.025 0.000 1.090 186 H CA 0.905 56.970 56.048 0.029 0.000 1.327 186 H CB 0.072 29.849 29.762 0.025 0.000 1.383 186 H HN -0.025 nan 8.280 nan 0.000 0.508 187 R N 0.389 120.979 120.500 0.151 0.000 2.105 187 R HA -0.121 4.218 4.340 -0.002 0.000 0.239 187 R C 2.222 178.556 176.300 0.057 0.000 1.135 187 R CA 1.236 57.386 56.100 0.083 0.000 0.967 187 R CB -0.284 30.049 30.300 0.055 0.000 0.861 187 R HN 0.183 nan 8.270 nan 0.000 0.442 188 V N 1.169 121.110 119.914 0.045 0.000 2.231 188 V HA -0.247 3.872 4.120 -0.002 0.000 0.240 188 V C 2.382 178.497 176.094 0.036 0.000 1.039 188 V CA 1.618 63.935 62.300 0.028 0.000 0.998 188 V CB -0.411 31.420 31.823 0.013 0.000 0.639 188 V HN 0.279 nan 8.190 nan 0.000 0.451 189 M N -0.681 118.945 119.600 0.043 0.000 2.152 189 M HA -0.338 4.140 4.480 -0.002 0.000 0.251 189 M C 2.123 178.450 176.300 0.044 0.000 1.080 189 M CA 2.132 57.460 55.300 0.047 0.000 1.079 189 M CB -0.657 31.987 32.600 0.073 0.000 1.317 189 M HN 0.300 nan 8.290 nan 0.000 0.404 190 L N -1.055 120.199 121.223 0.052 0.000 1.989 190 L HA -0.234 4.105 4.340 -0.002 0.000 0.211 190 L C 2.372 179.258 176.870 0.027 0.000 1.071 190 L CA 1.287 56.149 54.840 0.038 0.000 0.749 190 L CB -0.703 41.380 42.059 0.039 0.000 0.890 190 L HN 0.179 nan 8.230 nan 0.000 0.431 191 V N 0.057 119.987 119.914 0.027 0.000 2.358 191 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 191 V C 2.003 178.107 176.094 0.017 0.000 1.047 191 V CA 2.095 64.407 62.300 0.020 0.000 1.035 191 V CB -0.804 31.031 31.823 0.020 0.000 0.658 191 V HN 0.488 nan 8.190 nan 0.000 0.452 192 N N 0.249 118.960 118.700 0.018 0.000 2.039 192 N HA -0.173 4.566 4.740 -0.002 0.000 0.193 192 N C 1.990 177.508 175.510 0.013 0.000 1.044 192 N CA 1.746 54.805 53.050 0.015 0.000 0.847 192 N CB -0.303 38.194 38.487 0.016 0.000 1.030 192 N HN 0.294 nan 8.380 nan 0.000 0.422 193 S N 0.343 116.052 115.700 0.015 0.000 2.402 193 S HA -0.186 4.283 4.470 -0.002 0.000 0.233 193 S C 1.817 176.421 174.600 0.006 0.000 1.030 193 S CA 1.155 59.361 58.200 0.010 0.000 1.003 193 S CB -0.211 62.997 63.200 0.013 0.000 0.813 193 S HN 0.274 nan 8.310 nan 0.000 0.477 194 M N 1.984 121.590 119.600 0.009 0.000 2.236 194 M HA 0.093 4.572 4.480 -0.002 0.000 0.266 194 M C 1.397 177.701 176.300 0.006 0.000 1.070 194 M CA 1.180 56.484 55.300 0.007 0.000 1.137 194 M CB -0.612 31.994 32.600 0.009 0.000 1.378 194 M HN 0.032 nan 8.290 nan 0.000 0.426 195 N N -0.367 118.338 118.700 0.008 0.000 2.080 195 N HA -0.099 4.639 4.740 -0.002 0.000 0.189 195 N C 1.355 176.869 175.510 0.006 0.000 1.036 195 N CA 2.055 55.110 53.050 0.008 0.000 0.846 195 N CB -0.962 37.532 38.487 0.010 0.000 1.015 195 N HN 0.357 nan 8.380 nan 0.000 0.423 196 T N -0.075 114.482 114.554 0.006 0.000 2.984 196 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 196 T C 1.618 176.314 174.700 -0.007 0.000 1.163 196 T CA 0.771 62.872 62.100 0.002 0.000 1.103 196 T CB -0.058 68.811 68.868 0.001 0.000 0.798 196 T HN 0.022 nan 8.240 nan 0.000 0.586 197 V N -0.895 119.016 119.914 -0.005 0.000 3.103 197 V HA 0.106 4.225 4.120 -0.002 0.000 0.229 197 V C 2.098 178.190 176.094 -0.003 0.000 1.304 197 V CA -0.031 62.263 62.300 -0.010 0.000 1.298 197 V CB 0.127 31.944 31.823 -0.010 0.000 1.093 197 V HN 0.102 nan 8.190 nan 0.000 0.489 198 K N 1.114 121.515 120.400 0.002 0.000 2.206 198 K HA -0.321 3.998 4.320 -0.002 0.000 0.211 198 K C 1.729 178.334 176.600 0.007 0.000 1.047 198 K CA 2.607 58.897 56.287 0.006 0.000 0.933 198 K CB -0.099 32.405 32.500 0.007 0.000 0.721 198 K HN 0.842 nan 8.250 nan 0.000 0.471 199 E N -0.472 119.731 120.200 0.005 0.000 2.447 199 E HA 0.030 4.378 4.350 -0.002 0.000 0.204 199 E C 1.717 178.321 176.600 0.007 0.000 0.977 199 E CA -0.066 56.339 56.400 0.009 0.000 0.950 199 E CB -0.037 29.669 29.700 0.011 0.000 0.975 199 E HN 0.171 nan 8.360 nan 0.000 0.496 200 L N 0.855 122.075 121.223 -0.005 0.000 2.492 200 L HA 0.070 4.409 4.340 -0.002 0.000 0.223 200 L C 2.282 179.149 176.870 -0.005 0.000 1.132 200 L CA -0.073 54.758 54.840 -0.015 0.000 0.850 200 L CB -0.335 41.691 42.059 -0.054 0.000 0.966 200 L HN 0.233 nan 8.230 nan 0.000 0.454 201 L N 1.650 122.876 121.223 0.005 0.000 1.990 201 L HA -0.140 4.199 4.340 -0.002 0.000 0.213 201 L C -0.089 176.796 176.870 0.025 0.000 1.072 201 L CA 2.597 57.447 54.840 0.017 0.000 0.755 201 L CB -1.704 40.368 42.059 0.020 0.000 0.889 201 L HN 0.223 nan 8.230 nan 0.000 0.432 202 P HA -0.023 nan 4.420 nan 0.000 0.224 202 P C 2.032 179.349 177.300 0.029 0.000 1.157 202 P CA 0.578 63.695 63.100 0.028 0.000 0.799 202 P CB 0.117 31.832 31.700 0.025 0.000 0.809 203 V N 0.319 120.248 119.914 0.025 0.000 2.261 203 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 203 V C 2.391 178.499 176.094 0.022 0.000 1.047 203 V CA 1.583 63.900 62.300 0.029 0.000 1.015 203 V CB -1.482 30.359 31.823 0.031 0.000 0.642 203 V HN 0.049 nan 8.190 nan 0.000 0.446 204 L N -0.316 120.912 121.223 0.008 0.000 2.081 204 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 204 L C 2.143 179.022 176.870 0.015 0.000 1.080 204 L CA 1.892 56.732 54.840 0.001 0.000 0.754 204 L CB -0.756 41.306 42.059 0.005 0.000 0.893 204 L HN 0.189 nan 8.230 nan 0.000 0.433 205 I N -1.127 119.463 120.570 0.033 0.000 2.113 205 I HA -0.260 3.909 4.170 -0.002 0.000 0.238 205 I C 2.617 178.754 176.117 0.034 0.000 1.070 205 I CA 1.630 62.956 61.300 0.042 0.000 1.332 205 I CB -0.801 37.229 38.000 0.051 0.000 1.044 205 I HN 0.182 nan 8.210 nan 0.000 0.402 206 S N 0.131 115.852 115.700 0.035 0.000 2.368 206 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 206 S C 2.227 176.852 174.600 0.042 0.000 1.030 206 S CA 1.152 59.374 58.200 0.037 0.000 0.999 206 S CB -0.577 62.645 63.200 0.036 0.000 0.844 206 S HN 0.549 nan 8.310 nan 0.000 0.459 207 A N 1.602 124.445 122.820 0.039 0.000 1.896 207 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 207 A C 2.165 179.777 177.584 0.047 0.000 1.206 207 A CA 2.079 54.141 52.037 0.041 0.000 0.647 207 A CB -0.706 18.309 19.000 0.024 0.000 0.828 207 A HN 0.512 nan 8.150 nan 0.000 0.455 208 M N -1.596 118.017 119.600 0.021 0.000 2.098 208 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 208 M C 2.258 178.613 176.300 0.092 0.000 1.072 208 M CA 1.678 56.995 55.300 0.030 0.000 1.133 208 M CB -0.397 32.177 32.600 -0.044 0.000 1.344 208 M HN 0.350 nan 8.290 nan 0.000 0.414 209 K N 0.653 121.088 120.400 0.059 0.000 2.097 209 K HA -0.239 4.080 4.320 -0.002 0.000 0.214 209 K C 1.736 178.374 176.600 0.063 0.000 1.052 209 K CA 1.771 58.091 56.287 0.055 0.000 0.932 209 K CB -0.466 32.058 32.500 0.040 0.000 0.716 209 K HN 0.299 nan 8.250 nan 0.000 0.455 210 I N -0.166 120.449 120.570 0.075 0.000 2.179 210 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 210 I C 2.182 178.357 176.117 0.098 0.000 1.088 210 I CA 1.119 62.461 61.300 0.071 0.000 1.357 210 I CB -0.221 37.822 38.000 0.073 0.000 1.051 210 I HN 0.135 nan 8.210 nan 0.000 0.409 211 F N 0.838 120.777 119.950 -0.020 0.000 2.120 211 F HA -0.271 4.255 4.527 -0.002 0.000 0.300 211 F C 2.331 178.115 175.800 -0.027 0.000 1.095 211 F CA 1.701 59.686 58.000 -0.025 0.000 1.249 211 F CB -0.147 38.830 39.000 -0.038 0.000 0.995 211 F HN -0.219 nan 8.300 nan 0.000 0.480 212 V N -0.469 119.477 119.914 0.053 0.000 2.515 212 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 212 V C 2.236 178.275 176.094 -0.092 0.000 1.058 212 V CA 2.185 64.453 62.300 -0.054 0.000 1.064 212 V CB -0.830 31.016 31.823 0.038 0.000 0.675 212 V HN 0.432 nan 8.190 nan 0.000 0.461 213 T N 0.008 114.531 114.554 -0.052 0.000 2.668 213 T HA -0.194 4.155 4.350 -0.002 0.000 0.262 213 T C 2.104 176.749 174.700 -0.092 0.000 1.045 213 T CA 2.305 64.374 62.100 -0.053 0.000 1.152 213 T CB -0.392 68.463 68.868 -0.021 0.000 0.864 213 T HN 0.726 nan 8.240 nan 0.000 0.419 214 T N 0.705 115.192 114.554 -0.112 0.000 2.904 214 T HA 0.006 4.354 4.350 -0.002 0.000 0.267 214 T C 1.971 176.565 174.700 -0.176 0.000 1.059 214 T CA 0.853 62.882 62.100 -0.118 0.000 1.137 214 T CB -0.169 68.642 68.868 -0.094 0.000 0.879 214 T HN 0.059 nan 8.240 nan 0.000 0.467 215 K N 1.259 121.475 120.400 -0.306 0.000 2.026 215 K HA -0.046 4.272 4.320 -0.002 0.000 0.208 215 K C 1.934 178.420 176.600 -0.191 0.000 1.048 215 K CA 1.400 57.487 56.287 -0.334 0.000 0.929 215 K CB -0.511 31.661 32.500 -0.547 0.000 0.713 215 K HN 0.356 nan 8.250 nan 0.000 0.439 216 N N 0.288 118.893 118.700 -0.157 0.000 2.512 216 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 216 N C 1.308 176.775 175.510 -0.072 0.000 1.073 216 N CA 1.264 54.256 53.050 -0.096 0.000 0.911 216 N CB -0.086 38.357 38.487 -0.073 0.000 0.964 216 N HN 0.387 nan 8.380 nan 0.000 0.447 217 T N -1.208 113.300 114.554 -0.075 0.000 3.086 217 T HA 0.034 4.383 4.350 -0.002 0.000 0.250 217 T C 0.513 175.181 174.700 -0.052 0.000 1.074 217 T CA -0.304 61.763 62.100 -0.054 0.000 0.988 217 T CB -0.096 68.745 68.868 -0.046 0.000 0.988 217 T HN 0.131 nan 8.240 nan 0.000 0.530 218 K N 0.622 120.983 120.400 -0.066 0.000 3.077 218 K HA -0.158 4.161 4.320 -0.002 0.000 0.264 218 K C -0.461 176.110 176.600 -0.048 0.000 1.008 218 K CA 0.619 56.871 56.287 -0.058 0.000 0.740 218 K CB -3.051 29.422 32.500 -0.043 0.000 1.273 218 K HN 0.505 nan 8.250 nan 0.000 0.477 219 S N -0.412 115.256 115.700 -0.053 0.000 2.971 219 S HA 0.331 4.800 4.470 -0.002 0.000 0.320 219 S C 1.194 175.773 174.600 -0.034 0.000 1.111 219 S CA -0.239 57.939 58.200 -0.037 0.000 0.870 219 S CB 1.481 64.663 63.200 -0.030 0.000 1.331 219 S HN 0.319 nan 8.310 nan 0.000 0.635 220 Q N 0.855 120.642 119.800 -0.022 0.000 1.965 220 Q HA 0.123 4.462 4.340 -0.002 0.000 0.200 220 Q C 1.039 177.036 176.000 -0.005 0.000 0.981 220 Q CA 1.680 57.475 55.803 -0.012 0.000 0.834 220 Q CB -0.698 28.035 28.738 -0.008 0.000 0.900 220 Q HN 0.779 nan 8.270 nan 0.000 0.426 221 G N 0.286 109.086 108.800 -0.000 0.000 4.198 221 G HA2 0.198 4.157 3.960 -0.002 0.000 0.282 221 G HA3 0.198 4.157 3.960 -0.002 0.000 0.282 221 G C 0.483 175.399 174.900 0.027 0.000 1.262 221 G CA -0.282 44.825 45.100 0.013 0.000 1.473 221 G HN 0.456 nan 8.290 nan 0.000 0.624 222 I N 0.072 120.653 120.570 0.019 0.000 2.044 222 I HA -0.255 3.913 4.170 -0.002 0.000 0.234 222 I C 2.400 178.589 176.117 0.119 0.000 1.031 222 I CA 1.711 63.042 61.300 0.052 0.000 1.305 222 I CB 0.161 38.155 38.000 -0.010 0.000 1.026 222 I HN 0.260 nan 8.210 nan 0.000 0.392 223 E N 0.285 120.539 120.200 0.090 0.000 2.711 223 E HA -0.363 3.985 4.350 -0.002 0.000 0.258 223 E C 1.805 178.440 176.600 0.058 0.000 1.094 223 E CA 2.517 58.956 56.400 0.065 0.000 1.444 223 E CB -0.637 29.085 29.700 0.036 0.000 1.291 223 E HN 0.702 nan 8.360 nan 0.000 0.435 224 E N -0.959 119.275 120.200 0.057 0.000 2.099 224 E HA 0.132 4.481 4.350 -0.002 0.000 0.191 224 E C 2.112 178.748 176.600 0.059 0.000 0.962 224 E CA 0.782 57.207 56.400 0.041 0.000 0.826 224 E CB -0.446 29.271 29.700 0.027 0.000 0.788 224 E HN 0.274 nan 8.360 nan 0.000 0.461 225 A N 2.229 125.105 122.820 0.093 0.000 1.883 225 A HA -0.164 4.154 4.320 -0.002 0.000 0.217 225 A C 2.350 179.995 177.584 0.102 0.000 1.186 225 A CA 1.301 53.411 52.037 0.121 0.000 0.624 225 A CB -1.000 18.114 19.000 0.190 0.000 0.822 225 A HN 0.216 nan 8.150 nan 0.000 0.444 226 L N -0.230 121.077 121.223 0.141 0.000 2.089 226 L HA -0.318 4.021 4.340 -0.002 0.000 0.213 226 L C 2.612 179.468 176.870 -0.024 0.000 1.079 226 L CA 2.493 57.337 54.840 0.007 0.000 0.758 226 L CB -0.215 41.902 42.059 0.097 0.000 0.891 226 L HN 0.634 nan 8.230 nan 0.000 0.433 227 K N -1.923 118.490 120.400 0.022 0.000 2.168 227 K HA -0.024 4.295 4.320 -0.002 0.000 0.201 227 K C 1.676 178.319 176.600 0.072 0.000 1.049 227 K CA 1.139 57.444 56.287 0.029 0.000 0.974 227 K CB -0.505 32.006 32.500 0.018 0.000 0.792 227 K HN 0.252 nan 8.250 nan 0.000 0.463 228 N N 0.983 119.722 118.700 0.065 0.000 2.348 228 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 228 N C 1.945 177.553 175.510 0.163 0.000 1.019 228 N CA 0.663 53.786 53.050 0.122 0.000 0.880 228 N CB 0.047 38.582 38.487 0.079 0.000 0.965 228 N HN 0.221 nan 8.380 nan 0.000 0.437 229 R N 0.846 121.384 120.500 0.064 0.000 2.052 229 R HA 0.015 4.354 4.340 -0.002 0.000 0.226 229 R C 1.590 177.881 176.300 -0.015 0.000 1.145 229 R CA 1.019 57.116 56.100 -0.005 0.000 0.952 229 R CB -0.060 30.175 30.300 -0.109 0.000 0.847 229 R HN 0.229 nan 8.270 nan 0.000 0.431 230 N N 0.630 119.316 118.700 -0.023 0.000 2.149 230 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 230 N C 1.661 177.186 175.510 0.025 0.000 1.019 230 N CA 1.425 54.457 53.050 -0.030 0.000 0.857 230 N CB -0.437 38.028 38.487 -0.036 0.000 0.997 230 N HN 0.210 nan 8.380 nan 0.000 0.426 231 F N 2.392 122.315 119.950 -0.045 0.000 2.065 231 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 231 F C 2.248 178.034 175.800 -0.023 0.000 1.112 231 F CA 1.651 59.634 58.000 -0.028 0.000 1.212 231 F CB -1.043 37.945 39.000 -0.021 0.000 0.975 231 F HN -0.084 nan 8.300 nan 0.000 0.476 232 T N 0.605 114.893 114.554 -0.443 0.000 2.685 232 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 232 T C 2.101 176.598 174.700 -0.340 0.000 1.034 232 T CA 1.957 63.760 62.100 -0.495 0.000 1.149 232 T CB -0.824 67.948 68.868 -0.159 0.000 0.860 232 T HN 0.230 nan 8.240 nan 0.000 0.449 233 V N 0.759 120.550 119.914 -0.205 0.000 2.548 233 V HA -0.084 4.034 4.120 -0.002 0.000 0.249 233 V C 2.409 178.420 176.094 -0.139 0.000 1.055 233 V CA 1.476 63.694 62.300 -0.136 0.000 1.065 233 V CB -0.503 31.261 31.823 -0.097 0.000 0.681 233 V HN 0.463 nan 8.190 nan 0.000 0.462 234 E N -0.383 119.718 120.200 -0.165 0.000 2.107 234 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 234 E C 2.270 178.775 176.600 -0.158 0.000 0.982 234 E CA 0.693 57.023 56.400 -0.117 0.000 0.809 234 E CB -0.005 29.675 29.700 -0.033 0.000 0.756 234 E HN 0.211 nan 8.360 nan 0.000 0.459 235 K N 0.235 120.442 120.400 -0.321 0.000 2.025 235 K HA -0.023 4.296 4.320 -0.002 0.000 0.207 235 K C 1.959 178.461 176.600 -0.163 0.000 1.049 235 K CA 1.216 57.344 56.287 -0.266 0.000 0.933 235 K CB -0.239 31.996 32.500 -0.441 0.000 0.714 235 K HN 0.170 nan 8.250 nan 0.000 0.438 236 M N 0.146 119.644 119.600 -0.170 0.000 2.084 236 M HA -0.193 4.286 4.480 -0.002 0.000 0.259 236 M C 2.207 178.471 176.300 -0.060 0.000 1.072 236 M CA 1.758 57.000 55.300 -0.097 0.000 1.107 236 M CB -0.603 31.947 32.600 -0.083 0.000 1.299 236 M HN -0.001 nan 8.290 nan 0.000 0.413 237 S N 0.872 116.538 115.700 -0.057 0.000 2.369 237 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 237 S C 2.089 176.672 174.600 -0.029 0.000 1.043 237 S CA 1.767 59.947 58.200 -0.034 0.000 1.074 237 S CB -0.709 62.472 63.200 -0.031 0.000 0.962 237 S HN 0.589 nan 8.310 nan 0.000 0.433 238 A N 0.963 123.760 122.820 -0.038 0.000 1.927 238 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 238 A C 2.081 179.654 177.584 -0.017 0.000 1.185 238 A CA 2.145 54.168 52.037 -0.022 0.000 0.639 238 A CB -0.696 18.291 19.000 -0.022 0.000 0.820 238 A HN 0.468 nan 8.150 nan 0.000 0.451 239 E N -0.174 120.011 120.200 -0.026 0.000 2.028 239 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 239 E C 1.810 178.404 176.600 -0.009 0.000 0.988 239 E CA 1.178 57.569 56.400 -0.015 0.000 0.799 239 E CB -0.339 29.349 29.700 -0.021 0.000 0.755 239 E HN 0.635 nan 8.360 nan 0.000 0.447 240 I N 1.478 122.041 120.570 -0.012 0.000 2.145 240 I HA -0.368 3.801 4.170 -0.002 0.000 0.244 240 I C 1.694 177.809 176.117 -0.003 0.000 1.075 240 I CA 1.252 62.549 61.300 -0.006 0.000 1.332 240 I CB -0.508 37.490 38.000 -0.004 0.000 1.033 240 I HN 0.175 nan 8.210 nan 0.000 0.410 241 N N 0.545 119.242 118.700 -0.004 0.000 2.348 241 N HA -0.230 4.508 4.740 -0.002 0.000 0.185 241 N C 1.765 177.275 175.510 -0.000 0.000 1.019 241 N CA 1.200 54.248 53.050 -0.003 0.000 0.880 241 N CB -0.327 38.159 38.487 -0.003 0.000 0.965 241 N HN 0.448 nan 8.380 nan 0.000 0.437 242 E N 1.485 121.686 120.200 0.002 0.000 2.072 242 E HA 0.045 4.394 4.350 -0.002 0.000 0.190 242 E C 2.015 178.620 176.600 0.009 0.000 0.982 242 E CA 0.511 56.915 56.400 0.007 0.000 0.803 242 E CB -0.230 29.476 29.700 0.009 0.000 0.755 242 E HN 0.260 nan 8.360 nan 0.000 0.453 243 I N 0.586 121.160 120.570 0.007 0.000 2.163 243 I HA -0.303 3.865 4.170 -0.002 0.000 0.243 243 I C 2.360 178.478 176.117 0.002 0.000 1.085 243 I CA 1.240 62.545 61.300 0.008 0.000 1.347 243 I CB -0.408 37.595 38.000 0.005 0.000 1.044 243 I HN 0.204 nan 8.210 nan 0.000 0.408 244 I N 0.360 120.929 120.570 -0.001 0.000 2.113 244 I HA -0.391 3.778 4.170 -0.002 0.000 0.242 244 I C 2.841 178.952 176.117 -0.009 0.000 1.064 244 I CA 1.557 62.853 61.300 -0.006 0.000 1.320 244 I CB -0.516 37.480 38.000 -0.006 0.000 1.028 244 I HN 0.270 nan 8.210 nan 0.000 0.406 245 R N 0.520 121.017 120.500 -0.006 0.000 2.103 245 R HA -0.188 4.151 4.340 -0.002 0.000 0.242 245 R C 2.235 178.524 176.300 -0.017 0.000 1.142 245 R CA 1.851 57.946 56.100 -0.008 0.000 0.960 245 R CB -0.145 30.156 30.300 0.001 0.000 0.858 245 R HN 0.200 nan 8.270 nan 0.000 0.439 246 V N 1.033 120.941 119.914 -0.010 0.000 2.302 246 V HA -0.202 3.916 4.120 -0.002 0.000 0.243 246 V C 2.354 178.408 176.094 -0.067 0.000 1.036 246 V CA 1.551 63.837 62.300 -0.024 0.000 1.020 246 V CB -0.406 31.431 31.823 0.023 0.000 0.657 246 V HN 0.317 nan 8.190 nan 0.000 0.453 247 L N -0.199 121.004 121.223 -0.032 0.000 2.113 247 L HA -0.364 3.975 4.340 -0.002 0.000 0.221 247 L C 2.251 179.106 176.870 -0.026 0.000 1.084 247 L CA 1.926 56.753 54.840 -0.022 0.000 0.787 247 L CB -0.629 41.426 42.059 -0.007 0.000 0.893 247 L HN 0.413 nan 8.230 nan 0.000 0.440 248 Q N -0.322 119.455 119.800 -0.040 0.000 2.329 248 Q HA 0.186 4.524 4.340 -0.002 0.000 0.208 248 Q C -0.293 175.667 176.000 -0.067 0.000 0.934 248 Q CA -0.064 55.713 55.803 -0.044 0.000 0.951 248 Q CB 0.138 28.853 28.738 -0.038 0.000 1.017 248 Q HN 0.464 nan 8.270 nan 0.000 0.490 249 L N -0.024 121.134 121.223 -0.109 0.000 2.331 249 L HA 0.314 4.652 4.340 -0.002 0.000 0.275 249 L C 0.699 177.521 176.870 -0.080 0.000 1.022 249 L CA -0.715 54.026 54.840 -0.166 0.000 0.812 249 L CB 1.568 43.407 42.059 -0.367 0.000 1.257 249 L HN 0.031 nan 8.230 nan 0.000 0.435 250 T N 0.000 114.515 114.554 -0.066 0.000 3.816 250 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 250 T CA 0.000 62.102 62.100 0.004 0.000 1.349 250 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658