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 1obj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG SSSGSAAAVG AGMIPLALGA DATA SEQUENCE QTGGSVIRPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N 1.317 121.876 120.570 -0.018 0.000 2.342 2 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 2 I C 0.359 176.459 176.117 -0.028 0.000 1.010 2 I CA -0.230 61.057 61.300 -0.022 0.000 1.308 2 I CB 1.534 39.520 38.000 -0.023 0.000 1.400 2 I HN 0.570 nan 8.210 nan 0.000 0.488 3 S N 5.987 121.667 115.700 -0.034 0.000 2.465 3 S HA 0.154 4.623 4.470 -0.001 0.000 0.279 3 S C 0.764 175.337 174.600 -0.046 0.000 1.201 3 S CA -0.768 57.403 58.200 -0.049 0.000 1.053 3 S CB 0.825 63.991 63.200 -0.056 0.000 0.953 3 S HN 0.572 nan 8.310 nan 0.000 0.488 4 L N 6.835 128.026 121.223 -0.053 0.000 2.056 4 L HA 0.164 4.504 4.340 -0.001 0.000 0.207 4 L C 2.359 179.202 176.870 -0.045 0.000 1.078 4 L CA 2.540 57.353 54.840 -0.045 0.000 0.749 4 L CB -1.596 40.433 42.059 -0.049 0.000 0.901 4 L HN 0.812 nan 8.230 nan 0.000 0.433 5 A N -0.502 122.280 122.820 -0.063 0.000 1.908 5 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 5 A C 2.080 179.647 177.584 -0.028 0.000 1.181 5 A CA 1.911 53.917 52.037 -0.052 0.000 0.627 5 A CB -1.099 17.847 19.000 -0.091 0.000 0.818 5 A HN 0.629 nan 8.150 nan 0.000 0.445 6 D N -0.233 120.148 120.400 -0.032 0.000 2.097 6 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 6 D C 1.846 178.141 176.300 -0.010 0.000 0.989 6 D CA 1.397 55.388 54.000 -0.015 0.000 0.827 6 D CB -0.222 40.567 40.800 -0.018 0.000 0.966 6 D HN 0.411 nan 8.370 nan 0.000 0.456 7 L N -0.023 121.191 121.223 -0.015 0.000 2.046 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 7 L C 2.787 179.653 176.870 -0.006 0.000 1.077 7 L CA 1.196 56.029 54.840 -0.011 0.000 0.747 7 L CB -0.596 41.454 42.059 -0.015 0.000 0.896 7 L HN 0.223 nan 8.230 nan 0.000 0.432 8 Q N -0.173 119.622 119.800 -0.008 0.000 2.045 8 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 8 Q C 2.443 178.446 176.000 0.005 0.000 0.991 8 Q CA 1.836 57.638 55.803 -0.002 0.000 0.851 8 Q CB -0.072 28.665 28.738 -0.003 0.000 0.911 8 Q HN 0.446 nan 8.270 nan 0.000 0.418 9 R N -0.077 120.427 120.500 0.008 0.000 2.073 9 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 9 R C 2.344 178.651 176.300 0.011 0.000 1.134 9 R CA 1.276 57.385 56.100 0.014 0.000 0.952 9 R CB -0.172 30.140 30.300 0.020 0.000 0.850 9 R HN 0.195 nan 8.270 nan 0.000 0.433 10 R N 0.263 120.768 120.500 0.008 0.000 2.120 10 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 10 R C 2.260 178.564 176.300 0.006 0.000 1.123 10 R CA 1.195 57.299 56.100 0.007 0.000 0.975 10 R CB -0.257 30.046 30.300 0.004 0.000 0.866 10 R HN 0.286 nan 8.270 nan 0.000 0.446 11 I N 0.267 120.840 120.570 0.005 0.000 2.286 11 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 11 I C 2.401 178.523 176.117 0.007 0.000 1.104 11 I CA 0.943 62.246 61.300 0.005 0.000 1.397 11 I CB -0.175 37.827 38.000 0.003 0.000 1.072 11 I HN 0.074 nan 8.210 nan 0.000 0.417 12 E N 1.207 121.412 120.200 0.009 0.000 2.110 12 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 12 E C 2.028 178.635 176.600 0.011 0.000 0.988 12 E CA 2.113 58.520 56.400 0.011 0.000 0.804 12 E CB -0.199 29.509 29.700 0.013 0.000 0.745 12 E HN 0.521 nan 8.360 nan 0.000 0.458 13 T N -4.073 110.488 114.554 0.011 0.000 3.088 13 T HA 0.244 4.593 4.350 -0.001 0.000 0.259 13 T C 1.557 176.262 174.700 0.009 0.000 1.122 13 T CA 0.628 62.735 62.100 0.010 0.000 1.095 13 T CB 0.161 69.036 68.868 0.011 0.000 0.930 13 T HN 0.344 nan 8.240 nan 0.000 0.508 14 G N 1.433 110.238 108.800 0.008 0.000 2.175 14 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.244 14 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.244 14 G C 0.566 175.470 174.900 0.006 0.000 0.982 14 G CA 0.516 45.621 45.100 0.007 0.000 0.641 14 G HN 0.624 nan 8.290 nan 0.000 0.527 15 E N -0.809 119.395 120.200 0.007 0.000 2.268 15 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 15 E C 0.744 177.347 176.600 0.005 0.000 0.995 15 E CA 0.775 57.179 56.400 0.006 0.000 0.836 15 E CB 0.007 29.711 29.700 0.006 0.000 0.763 15 E HN 0.608 nan 8.360 nan 0.000 0.491 16 L N 0.841 122.067 121.223 0.005 0.000 2.436 16 L HA 0.283 4.622 4.340 -0.001 0.000 0.268 16 L C -0.779 176.094 176.870 0.005 0.000 0.974 16 L CA -0.608 54.234 54.840 0.004 0.000 0.826 16 L CB 2.004 44.065 42.059 0.003 0.000 1.291 16 L HN 0.053 nan 8.230 nan 0.000 0.406 17 S N 3.825 119.528 115.700 0.006 0.000 2.610 17 S HA 0.578 5.047 4.470 -0.001 0.000 0.273 17 S C -2.102 172.503 174.600 0.008 0.000 1.274 17 S CA -0.927 57.277 58.200 0.007 0.000 1.023 17 S CB 1.201 64.406 63.200 0.008 0.000 0.962 17 S HN 0.610 nan 8.310 nan 0.000 0.523 18 P HA -0.059 nan 4.420 nan 0.000 0.216 18 P C 1.109 178.418 177.300 0.014 0.000 1.153 18 P CA 0.998 64.103 63.100 0.009 0.000 0.848 18 P CB -0.020 31.685 31.700 0.009 0.000 0.787 19 N N -0.443 118.267 118.700 0.018 0.000 2.104 19 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 19 N C 1.714 177.242 175.510 0.030 0.000 1.024 19 N CA 1.690 54.755 53.050 0.027 0.000 0.853 19 N CB -0.996 37.504 38.487 0.021 0.000 1.008 19 N HN 0.054 nan 8.380 nan 0.000 0.424 20 A N 0.955 123.788 122.820 0.020 0.000 1.902 20 A HA 0.037 4.357 4.320 -0.001 0.000 0.217 20 A C 2.387 179.981 177.584 0.017 0.000 1.181 20 A CA 1.929 53.977 52.037 0.019 0.000 0.623 20 A CB -0.884 18.123 19.000 0.012 0.000 0.818 20 A HN 0.315 nan 8.150 nan 0.000 0.443 21 A N 0.044 122.869 122.820 0.009 0.000 1.883 21 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 21 A C 2.013 179.592 177.584 -0.009 0.000 1.186 21 A CA 1.766 53.802 52.037 -0.002 0.000 0.624 21 A CB -0.514 18.483 19.000 -0.005 0.000 0.822 21 A HN 0.412 nan 8.150 nan 0.000 0.444 22 I N -0.126 120.445 120.570 0.002 0.000 2.252 22 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 22 I C 2.921 179.062 176.117 0.039 0.000 1.102 22 I CA 1.345 62.636 61.300 -0.014 0.000 1.385 22 I CB -1.626 36.392 38.000 0.030 0.000 1.064 22 I HN 0.365 nan 8.210 nan 0.000 0.414 23 A N 0.011 122.892 122.820 0.102 0.000 1.972 23 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 23 A C 2.265 179.901 177.584 0.087 0.000 1.169 23 A CA 1.605 53.729 52.037 0.144 0.000 0.635 23 A CB -0.571 18.478 19.000 0.080 0.000 0.810 23 A HN 0.379 nan 8.150 nan 0.000 0.446 24 Q N 0.036 119.854 119.800 0.030 0.000 2.061 24 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 24 Q C 2.433 178.422 176.000 -0.019 0.000 0.984 24 Q CA 2.226 58.032 55.803 0.005 0.000 0.846 24 Q CB -0.289 28.444 28.738 -0.009 0.000 0.902 24 Q HN 0.650 nan 8.270 nan 0.000 0.421 25 S N -0.504 115.156 115.700 -0.067 0.000 2.356 25 S HA -0.156 4.313 4.470 -0.001 0.000 0.223 25 S C 1.664 176.173 174.600 -0.152 0.000 1.032 25 S CA 1.073 59.192 58.200 -0.135 0.000 1.005 25 S CB -0.461 62.614 63.200 -0.209 0.000 0.867 25 S HN 0.470 nan 8.310 nan 0.000 0.449 26 H N 1.568 120.623 119.070 -0.025 0.000 2.352 26 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 26 H C 2.517 177.832 175.328 -0.021 0.000 1.097 26 H CA 1.475 57.529 56.048 0.010 0.000 1.311 26 H CB -0.731 29.074 29.762 0.073 0.000 1.377 26 H HN 0.442 nan 8.280 nan 0.000 0.504 27 A N 1.127 124.009 122.820 0.103 0.000 1.902 27 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 27 A C 2.736 180.319 177.584 -0.003 0.000 1.181 27 A CA 1.853 53.916 52.037 0.044 0.000 0.623 27 A CB -0.848 18.171 19.000 0.031 0.000 0.818 27 A HN 0.444 nan 8.150 nan 0.000 0.443 28 A N -0.095 122.708 122.820 -0.029 0.000 1.902 28 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 28 A C 2.130 179.670 177.584 -0.075 0.000 1.181 28 A CA 1.538 53.547 52.037 -0.047 0.000 0.623 28 A CB -0.603 18.368 19.000 -0.050 0.000 0.818 28 A HN 0.508 nan 8.150 nan 0.000 0.443 29 I N -0.967 119.518 120.570 -0.141 0.000 2.179 29 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 29 I C 2.543 178.567 176.117 -0.154 0.000 1.088 29 I CA 1.675 62.829 61.300 -0.243 0.000 1.357 29 I CB -0.362 37.238 38.000 -0.666 0.000 1.051 29 I HN 0.279 nan 8.210 nan 0.000 0.409 30 E N 1.173 121.325 120.200 -0.080 0.000 2.118 30 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 30 E C 2.100 178.692 176.600 -0.014 0.000 0.992 30 E CA 1.637 58.035 56.400 -0.004 0.000 0.804 30 E CB -0.193 29.530 29.700 0.039 0.000 0.741 30 E HN 0.467 nan 8.360 nan 0.000 0.458 31 A N -0.206 122.599 122.820 -0.024 0.000 2.066 31 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 31 A C 1.782 179.346 177.584 -0.033 0.000 1.157 31 A CA 1.093 53.116 52.037 -0.023 0.000 0.670 31 A CB 0.007 18.993 19.000 -0.023 0.000 0.804 31 A HN 0.037 nan 8.150 nan 0.000 0.453 32 R N -1.581 118.893 120.500 -0.043 0.000 2.453 32 R HA 0.106 4.445 4.340 -0.001 0.000 0.233 32 R C 1.560 177.822 176.300 -0.063 0.000 0.895 32 R CA 0.731 56.798 56.100 -0.055 0.000 1.028 32 R CB -0.369 29.897 30.300 -0.057 0.000 1.255 32 R HN 0.506 nan 8.270 nan 0.000 0.571 33 E N 2.458 122.635 120.200 -0.038 0.000 2.130 33 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 33 E C 1.306 177.890 176.600 -0.027 0.000 0.998 33 E CA 1.637 58.035 56.400 -0.003 0.000 0.806 33 E CB 0.028 29.738 29.700 0.016 0.000 0.738 33 E HN 0.163 nan 8.360 nan 0.000 0.459 34 K N -0.292 120.101 120.400 -0.012 0.000 2.360 34 K HA -0.168 4.151 4.320 -0.001 0.000 0.201 34 K C 1.824 178.347 176.600 -0.128 0.000 1.046 34 K CA 1.493 57.796 56.287 0.027 0.000 0.945 34 K CB -0.062 32.464 32.500 0.043 0.000 0.750 34 K HN 0.464 nan 8.250 nan 0.000 0.464 35 E N -0.790 119.251 120.200 -0.265 0.000 2.413 35 E HA 0.004 4.354 4.350 -0.001 0.000 0.203 35 E C 1.500 177.752 176.600 -0.580 0.000 0.957 35 E CA 0.120 56.308 56.400 -0.354 0.000 0.950 35 E CB 0.278 29.888 29.700 -0.150 0.000 0.957 35 E HN -0.083 nan 8.360 nan 0.000 0.497 36 V N 0.644 120.269 119.914 -0.481 0.000 2.949 36 V HA -0.010 4.110 4.120 -0.001 0.000 0.245 36 V C -0.055 175.891 176.094 -0.248 0.000 1.086 36 V CA 0.965 63.081 62.300 -0.305 0.000 1.097 36 V CB -0.971 30.773 31.823 -0.131 0.000 0.762 36 V HN 0.425 nan 8.190 nan 0.000 0.470 37 H N -0.641 118.456 119.070 0.046 0.000 2.748 37 H HA -0.186 4.370 4.556 -0.001 0.000 0.322 37 H C 1.232 176.585 175.328 0.042 0.000 1.208 37 H CA 0.253 56.335 56.048 0.056 0.000 1.151 37 H CB -1.404 28.380 29.762 0.036 0.000 1.505 37 H HN 0.473 nan 8.280 nan 0.000 0.429 38 A N -0.261 122.633 122.820 0.123 0.000 2.132 38 A HA 0.255 4.575 4.320 -0.001 0.000 0.213 38 A C 0.371 177.860 177.584 -0.159 0.000 1.154 38 A CA 0.346 52.359 52.037 -0.040 0.000 0.753 38 A CB 0.400 19.324 19.000 -0.127 0.000 0.826 38 A HN 0.248 nan 8.150 nan 0.000 0.469 39 F N -1.558 118.398 119.950 0.010 0.000 2.443 39 F HA 0.414 4.941 4.527 -0.001 0.000 0.335 39 F C 1.155 176.979 175.800 0.040 0.000 1.104 39 F CA -0.428 57.583 58.000 0.018 0.000 1.013 39 F CB 1.984 41.001 39.000 0.028 0.000 1.136 39 F HN -0.162 nan 8.300 nan 0.000 0.470 40 V N 2.247 122.271 119.914 0.182 0.000 2.599 40 V HA 0.102 4.221 4.120 -0.001 0.000 0.245 40 V C 0.455 176.648 176.094 0.164 0.000 1.046 40 V CA 0.970 63.346 62.300 0.126 0.000 1.065 40 V CB -0.319 31.546 31.823 0.069 0.000 0.703 40 V HN 0.597 nan 8.190 nan 0.000 0.464 41 R N -0.370 120.271 120.500 0.235 0.000 2.512 41 R HA 0.355 4.694 4.340 -0.001 0.000 0.291 41 R C -0.913 175.563 176.300 0.293 0.000 1.097 41 R CA -0.392 55.832 56.100 0.206 0.000 0.940 41 R CB 1.410 31.789 30.300 0.131 0.000 1.198 41 R HN 0.448 nan 8.270 nan 0.000 0.429 42 H N 2.480 121.579 119.070 0.048 0.000 2.597 42 H HA 0.128 4.683 4.556 -0.001 0.000 0.303 42 H C -0.917 174.385 175.328 -0.043 0.000 1.057 42 H CA -0.653 55.319 56.048 -0.127 0.000 1.261 42 H CB 1.255 30.817 29.762 -0.334 0.000 1.397 42 H HN 0.471 nan 8.280 nan 0.000 0.461 43 D N 5.149 125.592 120.400 0.071 0.000 2.470 43 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 43 D C 0.712 176.928 176.300 -0.140 0.000 1.196 43 D CA -0.145 53.831 54.000 -0.040 0.000 0.979 43 D CB 0.574 41.410 40.800 0.059 0.000 1.059 43 D HN 0.623 nan 8.370 nan 0.000 0.515 44 K N 0.685 120.801 120.400 -0.473 0.000 2.360 44 K HA -0.111 4.208 4.320 -0.001 0.000 0.201 44 K C 1.563 177.901 176.600 -0.436 0.000 1.046 44 K CA 1.117 57.059 56.287 -0.575 0.000 0.940 44 K CB 0.129 32.322 32.500 -0.511 0.000 0.748 44 K HN 0.355 nan 8.250 nan 0.000 0.465 45 S N -0.206 115.368 115.700 -0.210 0.000 2.556 45 S HA 0.221 4.690 4.470 -0.001 0.000 0.216 45 S C 0.688 175.271 174.600 -0.028 0.000 0.970 45 S CA -0.440 57.679 58.200 -0.135 0.000 0.912 45 S CB 0.271 63.416 63.200 -0.092 0.000 0.790 45 S HN 0.178 nan 8.310 nan 0.000 0.504 46 A N 2.286 125.151 122.820 0.074 0.000 2.548 46 A HA 0.428 4.748 4.320 -0.001 0.000 0.247 46 A C 0.493 178.195 177.584 0.197 0.000 1.067 46 A CA -0.156 51.969 52.037 0.147 0.000 0.757 46 A CB 0.051 19.167 19.000 0.193 0.000 0.996 46 A HN 0.621 nan 8.150 nan 0.000 0.504 47 R N 1.464 122.026 120.500 0.103 0.000 2.873 47 R HA 0.667 5.007 4.340 -0.001 0.000 0.264 47 R C 0.074 176.410 176.300 0.060 0.000 1.026 47 R CA -0.490 55.662 56.100 0.087 0.000 1.002 47 R CB 1.799 32.125 30.300 0.044 0.000 1.174 47 R HN 0.808 nan 8.270 nan 0.000 0.488 48 A N 1.312 124.161 122.820 0.049 0.000 2.386 48 A HA 0.167 4.486 4.320 -0.001 0.000 0.248 48 A C -0.182 177.415 177.584 0.021 0.000 1.082 48 A CA -0.231 51.823 52.037 0.029 0.000 0.789 48 A CB 0.426 19.441 19.000 0.024 0.000 1.025 48 A HN 0.594 nan 8.150 nan 0.000 0.490 49 Q N -0.122 119.687 119.800 0.015 0.000 2.212 49 Q HA 0.479 4.818 4.340 -0.001 0.000 0.238 49 Q C 0.965 176.971 176.000 0.010 0.000 0.955 49 Q CA -0.016 55.794 55.803 0.012 0.000 0.906 49 Q CB 1.488 30.232 28.738 0.010 0.000 1.215 49 Q HN 0.824 nan 8.270 nan 0.000 0.478 50 A N 0.707 123.532 122.820 0.009 0.000 2.081 50 A HA 0.036 4.355 4.320 -0.001 0.000 0.214 50 A C 0.702 178.290 177.584 0.007 0.000 1.158 50 A CA 0.931 52.973 52.037 0.008 0.000 0.724 50 A CB 0.211 19.215 19.000 0.007 0.000 0.826 50 A HN 0.641 nan 8.150 nan 0.000 0.463 51 S N -2.842 112.862 115.700 0.007 0.000 2.697 51 S HA 0.731 5.201 4.470 -0.001 0.000 0.289 51 S C -0.095 174.509 174.600 0.007 0.000 1.149 51 S CA -0.129 58.075 58.200 0.007 0.000 0.850 51 S CB 1.224 64.428 63.200 0.007 0.000 1.151 51 S HN 2.036 nan 8.310 nan 0.000 0.491 52 G N 1.060 109.865 108.800 0.007 0.000 2.617 52 G HA2 0.065 4.024 3.960 -0.001 0.000 0.686 52 G HA3 0.065 4.024 3.960 -0.001 0.000 0.686 52 G C -2.200 172.704 174.900 0.006 0.000 1.214 52 G CA -0.290 44.814 45.100 0.007 0.000 0.796 52 G HN 0.622 nan 8.290 nan 0.000 0.654 53 P HA -0.036 nan 4.420 nan 0.000 0.222 53 P C 1.449 178.750 177.300 0.001 0.000 1.147 53 P CA 1.026 64.129 63.100 0.006 0.000 0.790 53 P CB 0.174 31.880 31.700 0.009 0.000 0.780 54 L N -0.387 120.835 121.223 -0.001 0.000 2.818 54 L HA 0.199 4.539 4.340 -0.001 0.000 0.243 54 L C 1.226 178.094 176.870 -0.003 0.000 1.185 54 L CA -0.618 54.219 54.840 -0.005 0.000 0.988 54 L CB -0.314 41.740 42.059 -0.008 0.000 1.292 54 L HN -0.037 nan 8.230 nan 0.000 0.519 55 R N 0.283 120.784 120.500 0.001 0.000 2.570 55 R HA 0.274 4.613 4.340 -0.001 0.000 0.277 55 R C 0.882 177.183 176.300 0.000 0.000 1.039 55 R CA 0.671 56.773 56.100 0.002 0.000 1.065 55 R CB 0.048 30.351 30.300 0.005 0.000 0.964 55 R HN 0.178 nan 8.270 nan 0.000 0.428 56 G N 2.446 111.246 108.800 0.000 0.000 2.179 56 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 56 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 56 G C -0.025 174.867 174.900 -0.013 0.000 0.977 56 G CA 0.052 45.150 45.100 -0.003 0.000 0.641 56 G HN 0.559 nan 8.290 nan 0.000 0.533 57 I N 1.703 122.265 120.570 -0.013 0.000 2.307 57 I HA 0.631 4.801 4.170 -0.001 0.000 0.289 57 I C 0.857 176.961 176.117 -0.021 0.000 1.021 57 I CA -1.041 60.248 61.300 -0.018 0.000 1.224 57 I CB 0.550 38.541 38.000 -0.016 0.000 1.376 57 I HN 0.331 nan 8.210 nan 0.000 0.470 58 A N 7.184 129.983 122.820 -0.035 0.000 2.363 58 A HA 0.661 4.981 4.320 -0.001 0.000 0.270 58 A C -0.194 177.385 177.584 -0.008 0.000 1.121 58 A CA -0.302 51.710 52.037 -0.041 0.000 0.800 58 A CB 0.624 19.563 19.000 -0.102 0.000 1.052 58 A HN 0.473 nan 8.150 nan 0.000 0.493 59 V N 1.933 121.857 119.914 0.016 0.000 2.638 59 V HA 0.658 4.777 4.120 -0.001 0.000 0.306 59 V C 0.716 176.851 176.094 0.068 0.000 1.052 59 V CA -0.297 62.023 62.300 0.033 0.000 0.885 59 V CB 1.758 33.594 31.823 0.021 0.000 0.999 59 V HN 1.174 nan 8.190 nan 0.000 0.424 60 G N 4.251 113.083 108.800 0.053 0.000 2.377 60 G HA2 0.672 4.631 3.960 -0.001 0.000 0.299 60 G HA3 0.672 4.631 3.960 -0.001 0.000 0.299 60 G C -0.795 174.088 174.900 -0.030 0.000 1.150 60 G CA -0.417 44.697 45.100 0.023 0.000 0.847 60 G HN 0.450 nan 8.290 nan 0.000 0.501 61 I N 1.384 121.938 120.570 -0.025 0.000 2.418 61 I HA 0.275 4.445 4.170 -0.001 0.000 0.287 61 I C 0.400 176.488 176.117 -0.048 0.000 1.008 61 I CA -1.201 60.089 61.300 -0.017 0.000 1.104 61 I CB 1.540 39.552 38.000 0.021 0.000 1.264 61 I HN 0.541 nan 8.210 nan 0.000 0.438 62 K N 3.981 124.353 120.400 -0.048 0.000 2.511 62 K HA -0.121 4.198 4.320 -0.001 0.000 0.280 62 K C 0.444 177.030 176.600 -0.024 0.000 1.008 62 K CA 0.249 56.503 56.287 -0.055 0.000 1.050 62 K CB 0.514 33.006 32.500 -0.014 0.000 0.889 62 K HN 0.435 nan 8.250 nan 0.000 0.484 63 D N 4.313 124.692 120.400 -0.034 0.000 2.396 63 D HA -0.028 4.611 4.640 -0.001 0.000 0.255 63 D C 0.810 177.103 176.300 -0.011 0.000 1.224 63 D CA 0.371 54.364 54.000 -0.012 0.000 0.894 63 D CB -0.247 40.545 40.800 -0.013 0.000 0.939 63 D HN 0.588 nan 8.370 nan 0.000 0.506 64 I N -3.554 117.016 120.570 -0.000 0.000 4.154 64 I HA 0.296 4.465 4.170 -0.001 0.000 0.334 64 I C 0.125 176.263 176.117 0.036 0.000 1.371 64 I CA -0.277 61.026 61.300 0.005 0.000 1.110 64 I CB 0.323 38.337 38.000 0.023 0.000 1.085 64 I HN -0.234 nan 8.210 nan 0.000 0.398 65 I N 2.995 123.587 120.570 0.038 0.000 2.321 65 I HA 0.269 4.438 4.170 -0.001 0.000 0.291 65 I C -0.451 175.695 176.117 0.049 0.000 0.998 65 I CA -0.536 60.791 61.300 0.046 0.000 1.227 65 I CB 0.811 38.834 38.000 0.040 0.000 1.368 65 I HN 0.003 nan 8.210 nan 0.000 0.466 66 D N 4.943 125.378 120.400 0.059 0.000 2.455 66 D HA 0.178 4.817 4.640 -0.001 0.000 0.241 66 D C 0.136 176.451 176.300 0.026 0.000 1.138 66 D CA 0.536 54.568 54.000 0.054 0.000 0.877 66 D CB 0.950 41.789 40.800 0.066 0.000 1.187 66 D HN 0.585 nan 8.370 nan 0.000 0.451 67 T N -2.269 112.288 114.554 0.006 0.000 2.912 67 T HA 0.625 4.974 4.350 -0.001 0.000 0.299 67 T C 0.558 175.237 174.700 -0.035 0.000 1.052 67 T CA -0.928 61.170 62.100 -0.003 0.000 0.996 67 T CB 1.933 70.806 68.868 0.009 0.000 1.070 67 T HN 0.179 nan 8.240 nan 0.000 0.465 68 A N 2.047 124.847 122.820 -0.034 0.000 2.081 68 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 68 A C 1.919 179.469 177.584 -0.057 0.000 1.158 68 A CA 0.673 52.676 52.037 -0.056 0.000 0.724 68 A CB -0.437 18.539 19.000 -0.040 0.000 0.826 68 A HN 0.878 nan 8.150 nan 0.000 0.463 69 N N -1.062 117.618 118.700 -0.034 0.000 2.254 69 N HA 0.172 4.911 4.740 -0.001 0.000 0.190 69 N C 0.096 175.592 175.510 -0.025 0.000 1.107 69 N CA 0.163 53.196 53.050 -0.028 0.000 0.869 69 N CB 0.096 38.576 38.487 -0.012 0.000 0.983 69 N HN 0.414 nan 8.380 nan 0.000 0.487 70 M N -0.037 119.550 119.600 -0.023 0.000 2.550 70 M HA 0.474 4.953 4.480 -0.001 0.000 0.292 70 M C -2.823 173.460 176.300 -0.028 0.000 1.221 70 M CA -2.001 53.293 55.300 -0.010 0.000 0.873 70 M CB 2.958 35.574 32.600 0.026 0.000 1.727 70 M HN -0.310 nan 8.290 nan 0.000 0.459 71 P HA 0.154 nan 4.420 nan 0.000 0.272 71 P C -0.957 176.357 177.300 0.023 0.000 1.240 71 P CA -0.128 62.961 63.100 -0.020 0.000 0.791 71 P CB 0.508 32.220 31.700 0.020 0.000 0.978 72 T N 1.222 115.814 114.554 0.064 0.000 3.009 72 T HA 0.188 4.537 4.350 -0.001 0.000 0.346 72 T C 0.251 175.086 174.700 0.225 0.000 1.092 72 T CA -0.318 61.855 62.100 0.121 0.000 1.080 72 T CB 0.244 69.195 68.868 0.137 0.000 1.037 72 T HN 0.340 nan 8.240 nan 0.000 0.487 73 E N 3.029 123.311 120.200 0.136 0.000 2.463 73 E HA 0.081 4.431 4.350 -0.001 0.000 0.193 73 E C 0.669 177.260 176.600 -0.016 0.000 1.041 73 E CA -0.214 56.273 56.400 0.145 0.000 0.879 73 E CB 0.057 29.825 29.700 0.114 0.000 0.997 73 E HN 0.492 nan 8.360 nan 0.000 0.478 74 M N -0.763 118.764 119.600 -0.121 0.000 2.763 74 M HA -0.242 4.237 4.480 -0.001 0.000 0.178 74 M C 1.043 177.137 176.300 -0.344 0.000 0.620 74 M CA 1.377 56.495 55.300 -0.304 0.000 0.594 74 M CB -2.943 29.279 32.600 -0.629 0.000 2.167 74 M HN 0.448 nan 8.290 nan 0.000 0.512 75 G N 0.382 109.073 108.800 -0.181 0.000 2.225 75 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.267 75 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.267 75 G C 0.077 174.862 174.900 -0.192 0.000 1.024 75 G CA 1.021 46.032 45.100 -0.148 0.000 0.784 75 G HN 1.157 nan 8.290 nan 0.000 0.507 76 S N -1.110 114.460 115.700 -0.216 0.000 2.541 76 S HA 0.562 5.031 4.470 -0.001 0.000 0.280 76 S C 1.266 175.872 174.600 0.010 0.000 1.112 76 S CA 0.392 58.496 58.200 -0.160 0.000 0.925 76 S CB 1.176 64.109 63.200 -0.446 0.000 1.067 76 S HN 0.461 nan 8.310 nan 0.000 0.479 77 E N 3.600 123.823 120.200 0.037 0.000 2.160 77 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 77 E C 1.477 178.109 176.600 0.053 0.000 0.991 77 E CA 1.375 57.804 56.400 0.048 0.000 0.810 77 E CB -0.469 29.254 29.700 0.038 0.000 0.742 77 E HN 0.759 nan 8.360 nan 0.000 0.466 78 I N 0.060 120.680 120.570 0.082 0.000 2.335 78 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 78 I C 1.098 177.157 176.117 -0.096 0.000 1.129 78 I CA 1.196 62.486 61.300 -0.016 0.000 1.402 78 I CB -0.147 37.927 38.000 0.124 0.000 1.069 78 I HN 0.102 nan 8.210 nan 0.000 0.424 79 Y N 0.344 120.665 120.300 0.035 0.000 2.756 79 Y HA 0.278 4.827 4.550 -0.001 0.000 0.300 79 Y C 0.795 176.774 175.900 0.131 0.000 1.113 79 Y CA -0.867 57.279 58.100 0.077 0.000 1.291 79 Y CB -0.200 38.290 38.460 0.050 0.000 1.175 79 Y HN -0.042 nan 8.280 nan 0.000 0.534 80 R N 0.813 121.414 120.500 0.168 0.000 2.484 80 R HA 0.284 4.623 4.340 -0.001 0.000 0.293 80 R C 1.317 177.712 176.300 0.159 0.000 1.023 80 R CA 1.164 57.344 56.100 0.134 0.000 1.037 80 R CB -0.275 30.072 30.300 0.078 0.000 0.951 80 R HN 0.583 nan 8.270 nan 0.000 0.418 81 G N 3.774 112.664 108.800 0.149 0.000 2.168 81 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.263 81 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.263 81 G C 0.046 175.054 174.900 0.180 0.000 0.977 81 G CA 0.267 45.443 45.100 0.127 0.000 0.659 81 G HN 0.729 nan 8.290 nan 0.000 0.533 82 W N 0.942 122.290 121.300 0.080 0.000 2.264 82 W HA 0.543 5.202 4.660 -0.001 0.000 0.331 82 W C 0.032 176.598 176.519 0.078 0.000 1.364 82 W CA 0.032 57.437 57.345 0.100 0.000 1.253 82 W CB 0.790 30.390 29.460 0.233 0.000 1.215 82 W HN 0.194 nan 8.180 nan 0.000 0.561 83 Q N 8.069 127.305 119.800 -0.940 0.000 2.394 83 Q HA 0.380 4.719 4.340 -0.001 0.000 0.261 83 Q C -2.487 172.857 176.000 -1.094 0.000 1.023 83 Q CA -2.159 53.168 55.803 -0.792 0.000 0.720 83 Q CB 1.373 29.865 28.738 -0.410 0.000 1.241 83 Q HN 0.134 nan 8.270 nan 0.000 0.483 84 P HA 0.083 nan 4.420 nan 0.000 0.268 84 P C -0.112 177.021 177.300 -0.279 0.000 1.208 84 P CA -0.149 62.697 63.100 -0.423 0.000 0.777 84 P CB 0.906 32.537 31.700 -0.114 0.000 0.875 85 R N 1.684 122.090 120.500 -0.156 0.000 2.119 85 R HA 0.025 4.364 4.340 -0.001 0.000 0.222 85 R C 0.333 176.596 176.300 -0.060 0.000 1.088 85 R CA 1.293 57.332 56.100 -0.101 0.000 0.984 85 R CB -0.363 29.907 30.300 -0.049 0.000 0.884 85 R HN 0.598 nan 8.270 nan 0.000 0.447 86 S N -0.832 114.848 115.700 -0.034 0.000 2.634 86 S HA 0.470 4.939 4.470 -0.001 0.000 0.296 86 S C -1.098 173.497 174.600 -0.008 0.000 1.104 86 S CA -1.163 57.028 58.200 -0.016 0.000 0.920 86 S CB 1.918 65.118 63.200 0.001 0.000 1.111 86 S HN 0.045 nan 8.310 nan 0.000 0.493 87 D N 1.332 121.730 120.400 -0.003 0.000 2.302 87 D HA 0.504 5.143 4.640 -0.001 0.000 0.248 87 D C 0.417 176.725 176.300 0.014 0.000 1.094 87 D CA 0.102 54.105 54.000 0.005 0.000 0.897 87 D CB 1.524 42.327 40.800 0.005 0.000 1.200 87 D HN 0.824 nan 8.370 nan 0.000 0.429 88 A N 3.704 126.537 122.820 0.022 0.000 2.425 88 A HA 0.234 4.554 4.320 -0.001 0.000 0.242 88 A C -1.363 176.233 177.584 0.019 0.000 1.077 88 A CA -0.840 51.212 52.037 0.026 0.000 0.781 88 A CB 0.144 19.164 19.000 0.034 0.000 1.020 88 A HN 0.328 nan 8.150 nan 0.000 0.494 89 P HA -0.213 nan 4.420 nan 0.000 0.216 89 P C 1.618 178.924 177.300 0.010 0.000 1.157 89 P CA 2.396 65.504 63.100 0.013 0.000 0.880 89 P CB -0.293 31.415 31.700 0.012 0.000 0.791 90 V N -3.381 116.540 119.914 0.011 0.000 2.490 90 V HA -0.186 3.934 4.120 -0.001 0.000 0.250 90 V C 2.096 178.195 176.094 0.008 0.000 1.061 90 V CA 1.861 64.165 62.300 0.007 0.000 1.064 90 V CB -1.808 30.020 31.823 0.009 0.000 0.670 90 V HN -0.044 nan 8.190 nan 0.000 0.461 91 V N -0.317 119.604 119.914 0.013 0.000 2.453 91 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 91 V C 2.712 178.812 176.094 0.010 0.000 1.048 91 V CA 2.189 64.497 62.300 0.014 0.000 1.049 91 V CB -0.513 31.320 31.823 0.017 0.000 0.672 91 V HN 0.401 nan 8.190 nan 0.000 0.457 92 M N -1.135 118.470 119.600 0.009 0.000 2.229 92 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 92 M C 2.164 178.467 176.300 0.005 0.000 1.063 92 M CA 1.712 57.016 55.300 0.007 0.000 1.114 92 M CB -0.934 31.670 32.600 0.007 0.000 1.387 92 M HN 0.326 nan 8.290 nan 0.000 0.420 93 M N -0.354 119.248 119.600 0.003 0.000 2.117 93 M HA -0.221 4.258 4.480 -0.001 0.000 0.262 93 M C 2.155 178.454 176.300 -0.003 0.000 1.065 93 M CA 1.516 56.815 55.300 -0.000 0.000 1.114 93 M CB -0.557 32.040 32.600 -0.005 0.000 1.361 93 M HN 0.202 nan 8.290 nan 0.000 0.408 94 L N -0.089 121.132 121.223 -0.003 0.000 2.005 94 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 94 L C 2.551 179.422 176.870 0.001 0.000 1.072 94 L CA 1.369 56.207 54.840 -0.003 0.000 0.744 94 L CB -0.656 41.403 42.059 -0.000 0.000 0.895 94 L HN 0.248 nan 8.230 nan 0.000 0.433 95 K N 0.019 120.422 120.400 0.005 0.000 2.063 95 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 95 K C 2.209 178.812 176.600 0.005 0.000 1.048 95 K CA 1.343 57.634 56.287 0.007 0.000 0.928 95 K CB -0.248 32.257 32.500 0.008 0.000 0.713 95 K HN 0.291 nan 8.250 nan 0.000 0.442 96 R N 0.377 120.880 120.500 0.005 0.000 2.152 96 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 96 R C 2.051 178.354 176.300 0.005 0.000 1.117 96 R CA 1.028 57.132 56.100 0.005 0.000 0.981 96 R CB -0.182 30.122 30.300 0.006 0.000 0.870 96 R HN 0.168 nan 8.270 nan 0.000 0.451 97 A N -0.111 122.711 122.820 0.003 0.000 2.238 97 A HA 0.203 4.523 4.320 -0.001 0.000 0.208 97 A C 1.346 178.932 177.584 0.003 0.000 1.177 97 A CA 0.808 52.846 52.037 0.002 0.000 0.804 97 A CB 0.012 19.010 19.000 -0.003 0.000 0.823 97 A HN 0.442 nan 8.150 nan 0.000 0.482 98 G N -2.206 106.596 108.800 0.004 0.000 2.141 98 G HA2 0.121 4.080 3.960 -0.001 0.000 0.231 98 G HA3 0.121 4.080 3.960 -0.001 0.000 0.231 98 G C 0.433 175.336 174.900 0.004 0.000 0.984 98 G CA 0.259 45.361 45.100 0.005 0.000 0.660 98 G HN 1.485 nan 8.290 nan 0.000 0.525 99 A N -0.351 122.471 122.820 0.003 0.000 2.313 99 A HA 0.766 5.086 4.320 -0.001 0.000 0.261 99 A C 0.592 178.180 177.584 0.008 0.000 1.090 99 A CA 0.939 52.978 52.037 0.002 0.000 0.807 99 A CB 0.562 19.562 19.000 -0.000 0.000 1.055 99 A HN 0.772 nan 8.150 nan 0.000 0.492 100 T N 2.218 116.777 114.554 0.008 0.000 2.770 100 T HA 0.406 4.755 4.350 -0.001 0.000 0.283 100 T C -0.132 174.582 174.700 0.023 0.000 0.988 100 T CA -0.206 61.904 62.100 0.016 0.000 0.957 100 T CB 0.491 69.365 68.868 0.010 0.000 0.930 100 T HN 0.362 nan 8.240 nan 0.000 0.443 101 I N 4.608 125.200 120.570 0.036 0.000 2.311 101 I HA 0.207 4.376 4.170 -0.001 0.000 0.297 101 I C 1.290 177.454 176.117 0.078 0.000 1.131 101 I CA -0.145 61.186 61.300 0.053 0.000 1.289 101 I CB -0.137 37.892 38.000 0.047 0.000 1.446 101 I HN 0.749 nan 8.210 nan 0.000 0.524 102 I N 4.384 125.008 120.570 0.089 0.000 2.928 102 I HA 0.111 4.280 4.170 -0.001 0.000 0.266 102 I C 0.980 177.227 176.117 0.217 0.000 1.234 102 I CA 0.498 61.865 61.300 0.113 0.000 1.483 102 I CB 0.429 38.424 38.000 -0.008 0.000 1.097 102 I HN 0.718 nan 8.210 nan 0.000 0.455 103 G N 0.034 109.001 108.800 0.277 0.000 2.313 103 G HA2 0.196 4.155 3.960 -0.001 0.000 0.296 103 G HA3 0.196 4.155 3.960 -0.001 0.000 0.296 103 G C -1.804 173.285 174.900 0.316 0.000 1.356 103 G CA -0.817 44.505 45.100 0.371 0.000 0.833 103 G HN -0.203 nan 8.290 nan 0.000 0.552 104 K N 1.309 121.874 120.400 0.276 0.000 2.206 104 K HA 0.630 4.949 4.320 -0.001 0.000 0.264 104 K C 0.298 176.887 176.600 -0.019 0.000 0.967 104 K CA -0.493 55.853 56.287 0.098 0.000 0.844 104 K CB 1.452 33.999 32.500 0.080 0.000 1.099 104 K HN 0.870 nan 8.250 nan 0.000 0.441 105 T N -1.680 112.746 114.554 -0.213 0.000 2.922 105 T HA 0.257 4.606 4.350 -0.001 0.000 0.285 105 T C 0.518 175.100 174.700 -0.196 0.000 1.005 105 T CA -0.777 61.088 62.100 -0.391 0.000 1.061 105 T CB 0.696 69.248 68.868 -0.527 0.000 1.007 105 T HN 0.559 nan 8.240 nan 0.000 0.502 106 T N 0.003 114.453 114.554 -0.173 0.000 2.946 106 T HA 0.367 4.716 4.350 -0.001 0.000 0.311 106 T C 0.184 174.831 174.700 -0.088 0.000 1.063 106 T CA -0.470 61.576 62.100 -0.090 0.000 1.139 106 T CB 0.442 69.277 68.868 -0.055 0.000 0.994 106 T HN 0.939 nan 8.240 nan 0.000 0.547 107 T N 1.718 116.236 114.554 -0.060 0.000 2.909 107 T HA 0.583 4.932 4.350 -0.001 0.000 0.299 107 T C 0.216 174.892 174.700 -0.040 0.000 1.073 107 T CA -0.408 61.663 62.100 -0.049 0.000 0.999 107 T CB 1.359 70.199 68.868 -0.046 0.000 1.098 107 T HN 1.115 nan 8.240 nan 0.000 0.477 108 T N 1.853 116.396 114.554 -0.018 0.000 2.802 108 T HA 0.547 4.897 4.350 -0.001 0.000 0.305 108 T C 0.789 175.475 174.700 -0.024 0.000 1.053 108 T CA -0.368 61.730 62.100 -0.003 0.000 1.058 108 T CB 0.190 69.072 68.868 0.024 0.000 0.988 108 T HN 0.992 nan 8.240 nan 0.000 0.539 109 A N 1.719 124.527 122.820 -0.019 0.000 2.553 109 A HA 0.380 4.699 4.320 -0.001 0.000 0.258 109 A C 0.555 178.173 177.584 0.057 0.000 1.069 109 A CA -0.414 51.568 52.037 -0.091 0.000 0.767 109 A CB -1.521 17.499 19.000 0.034 0.000 0.997 109 A HN 1.066 nan 8.150 nan 0.000 0.512 110 F N 0.375 120.368 119.950 0.072 0.000 3.100 110 F HA -0.272 4.255 4.527 -0.001 0.000 0.284 110 F C 1.379 177.271 175.800 0.154 0.000 0.875 110 F CA 1.404 59.469 58.000 0.109 0.000 1.039 110 F CB -2.034 37.053 39.000 0.145 0.000 1.111 110 F HN 1.838 nan 8.300 nan 0.000 0.575 111 A N -1.037 121.872 122.820 0.148 0.000 2.822 111 A HA -0.108 4.211 4.320 -0.001 0.000 0.287 111 A C 0.945 178.525 177.584 -0.007 0.000 1.479 111 A CA 1.221 53.298 52.037 0.067 0.000 0.779 111 A CB -1.649 17.391 19.000 0.067 0.000 1.022 111 A HN 0.893 nan 8.150 nan 0.000 0.532 112 S N -1.672 114.067 115.700 0.064 0.000 2.816 112 S HA 0.626 5.095 4.470 -0.001 0.000 0.253 112 S C 1.507 176.126 174.600 0.032 0.000 1.055 112 S CA 0.072 58.285 58.200 0.020 0.000 1.032 112 S CB 0.588 63.898 63.200 0.183 0.000 1.270 112 S HN 0.539 nan 8.310 nan 0.000 0.587 113 R N 0.667 121.200 120.500 0.055 0.000 2.153 113 R HA 0.129 4.468 4.340 -0.001 0.000 0.218 113 R C -0.296 176.039 176.300 0.059 0.000 1.072 113 R CA 0.573 56.705 56.100 0.053 0.000 0.990 113 R CB -0.352 29.982 30.300 0.056 0.000 0.889 113 R HN 0.551 nan 8.270 nan 0.000 0.452 114 D N 3.205 123.646 120.400 0.068 0.000 2.368 114 D HA 0.048 4.687 4.640 -0.001 0.000 0.268 114 D C -2.238 174.090 176.300 0.046 0.000 1.298 114 D CA -0.687 53.348 54.000 0.059 0.000 0.938 114 D CB 0.752 41.592 40.800 0.067 0.000 1.101 114 D HN -0.028 nan 8.370 nan 0.000 0.509 115 P HA -0.072 nan 4.420 nan 0.000 0.265 115 P C 0.368 177.685 177.300 0.028 0.000 1.187 115 P CA 0.190 63.313 63.100 0.039 0.000 0.766 115 P CB 0.555 32.278 31.700 0.039 0.000 0.820 116 T N -0.951 113.619 114.554 0.026 0.000 2.849 116 T HA 0.528 4.878 4.350 -0.001 0.000 0.276 116 T C 1.053 175.768 174.700 0.025 0.000 0.971 116 T CA -0.253 61.857 62.100 0.017 0.000 0.949 116 T CB 0.822 69.696 68.868 0.010 0.000 1.093 116 T HN 0.248 nan 8.240 nan 0.000 0.545 117 A N 0.072 122.905 122.820 0.021 0.000 2.251 117 A HA 0.324 4.643 4.320 -0.001 0.000 0.209 117 A C 1.195 178.836 177.584 0.095 0.000 1.187 117 A CA -0.248 51.805 52.037 0.026 0.000 0.823 117 A CB -0.921 18.057 19.000 -0.036 0.000 0.846 117 A HN 0.824 nan 8.150 nan 0.000 0.486 118 T N 1.064 115.671 114.554 0.089 0.000 2.932 118 T HA 0.432 4.781 4.350 -0.001 0.000 0.312 118 T C -0.090 174.666 174.700 0.094 0.000 1.071 118 T CA 0.571 62.734 62.100 0.106 0.000 1.128 118 T CB 0.466 69.357 68.868 0.038 0.000 0.984 118 T HN 0.252 nan 8.240 nan 0.000 0.549 119 L N 2.534 123.804 121.223 0.078 0.000 2.341 119 L HA 0.468 4.807 4.340 -0.001 0.000 0.267 119 L C 0.613 177.505 176.870 0.037 0.000 1.009 119 L CA -1.217 53.658 54.840 0.058 0.000 0.819 119 L CB 1.319 43.408 42.059 0.051 0.000 1.323 119 L HN 0.530 nan 8.230 nan 0.000 0.425 120 N N 2.267 121.007 118.700 0.067 0.000 2.468 120 N HA 0.057 4.797 4.740 -0.001 0.000 0.265 120 N C -1.953 173.577 175.510 0.033 0.000 1.199 120 N CA -1.075 52.023 53.050 0.080 0.000 0.928 120 N CB 1.704 40.265 38.487 0.125 0.000 1.059 120 N HN 0.312 nan 8.380 nan 0.000 0.467 121 P HA -0.102 nan 4.420 nan 0.000 0.218 121 P C 0.670 177.847 177.300 -0.206 0.000 1.148 121 P CA 1.302 64.312 63.100 -0.150 0.000 0.822 121 P CB 0.115 31.670 31.700 -0.241 0.000 0.784 122 H N -2.665 116.403 119.070 -0.005 0.000 2.535 122 H HA 0.155 4.710 4.556 -0.001 0.000 0.273 122 H C 0.488 175.809 175.328 -0.013 0.000 0.983 122 H CA 0.826 56.865 56.048 -0.014 0.000 1.238 122 H CB 0.164 29.910 29.762 -0.026 0.000 1.412 122 H HN 0.146 nan 8.280 nan 0.000 0.562 123 N N 0.415 119.176 118.700 0.102 0.000 3.193 123 N HA -0.074 4.665 4.740 -0.001 0.000 0.234 123 N C 0.488 176.070 175.510 0.121 0.000 1.267 123 N CA 0.227 53.339 53.050 0.103 0.000 0.875 123 N CB 0.758 39.312 38.487 0.112 0.000 1.592 123 N HN 0.090 nan 8.380 nan 0.000 0.648 124 T N -1.016 113.580 114.554 0.069 0.000 3.118 124 T HA -0.011 4.338 4.350 -0.001 0.000 0.269 124 T C 1.483 176.217 174.700 0.057 0.000 1.166 124 T CA 1.242 63.373 62.100 0.050 0.000 1.073 124 T CB -0.172 68.707 68.868 0.018 0.000 0.884 124 T HN 0.430 nan 8.240 nan 0.000 0.550 125 G N -0.429 108.419 108.800 0.080 0.000 3.042 125 G HA2 0.181 4.140 3.960 -0.001 0.000 0.212 125 G HA3 0.181 4.140 3.960 -0.001 0.000 0.212 125 G C 0.289 175.091 174.900 -0.163 0.000 1.166 125 G CA -0.365 44.724 45.100 -0.018 0.000 0.767 125 G HN 0.575 nan 8.290 nan 0.000 0.546 126 H N -0.478 118.588 119.070 -0.008 0.000 2.731 126 H HA 0.404 4.959 4.556 -0.001 0.000 0.368 126 H C -0.587 174.732 175.328 -0.016 0.000 1.168 126 H CA -0.600 55.431 56.048 -0.030 0.000 1.181 126 H CB 2.039 31.766 29.762 -0.059 0.000 1.743 126 H HN 0.092 nan 8.280 nan 0.000 0.547 127 S N 1.869 117.621 115.700 0.087 0.000 2.576 127 S HA 0.069 4.538 4.470 -0.001 0.000 0.276 127 S C -1.574 173.099 174.600 0.122 0.000 1.339 127 S CA -1.136 57.113 58.200 0.082 0.000 1.039 127 S CB 0.608 63.855 63.200 0.078 0.000 0.902 127 S HN 0.524 nan 8.310 nan 0.000 0.516 128 P HA 0.256 nan 4.420 nan 0.000 0.255 128 P C 0.768 178.238 177.300 0.283 0.000 1.248 128 P CA 0.602 63.807 63.100 0.174 0.000 0.807 128 P CB -0.472 31.276 31.700 0.080 0.000 1.150 129 G N -0.838 108.172 108.800 0.349 0.000 2.660 129 G HA2 0.245 4.204 3.960 -0.001 0.000 0.247 129 G HA3 0.245 4.204 3.960 -0.001 0.000 0.247 129 G C -0.433 174.557 174.900 0.150 0.000 1.328 129 G CA -0.653 44.666 45.100 0.366 0.000 0.884 129 G HN 0.575 nan 8.290 nan 0.000 0.531 130 G N -2.505 106.349 108.800 0.090 0.000 2.559 130 G HA2 0.744 4.703 3.960 -0.001 0.000 0.291 130 G HA3 0.744 4.703 3.960 -0.001 0.000 0.291 130 G C 0.724 175.648 174.900 0.040 0.000 1.424 130 G CA 0.861 45.993 45.100 0.054 0.000 0.786 130 G HN 2.074 nan 8.290 nan 0.000 0.485 131 S N -1.224 114.496 115.700 0.033 0.000 2.528 131 S HA 0.095 4.564 4.470 -0.001 0.000 0.219 131 S C 1.228 175.835 174.600 0.011 0.000 0.985 131 S CA 0.814 59.026 58.200 0.021 0.000 0.914 131 S CB 0.243 63.447 63.200 0.007 0.000 0.776 131 S HN 0.446 nan 8.310 nan 0.000 0.526 132 S N 2.759 118.478 115.700 0.031 0.000 3.811 132 S HA 0.267 4.737 4.470 -0.001 0.000 0.205 132 S C 1.127 175.641 174.600 -0.144 0.000 1.445 132 S CA -0.294 57.889 58.200 -0.028 0.000 1.097 132 S CB -0.394 62.869 63.200 0.104 0.000 1.350 132 S HN 0.505 nan 8.310 nan 0.000 0.471 133 S N 2.382 118.025 115.700 -0.094 0.000 2.354 133 S HA -0.132 4.338 4.470 -0.001 0.000 0.219 133 S C 2.381 176.870 174.600 -0.184 0.000 1.035 133 S CA 1.469 59.613 58.200 -0.094 0.000 1.037 133 S CB -0.822 62.357 63.200 -0.034 0.000 0.956 133 S HN 0.734 nan 8.310 nan 0.000 0.428 134 G N 1.176 109.851 108.800 -0.207 0.000 2.440 134 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 134 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 134 G C 1.594 176.237 174.900 -0.429 0.000 1.154 134 G CA 1.296 46.218 45.100 -0.296 0.000 0.767 134 G HN 0.514 nan 8.290 nan 0.000 0.552 135 S N 0.919 116.319 115.700 -0.499 0.000 2.368 135 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 135 S C 2.783 176.889 174.600 -0.823 0.000 1.030 135 S CA 1.315 59.117 58.200 -0.662 0.000 0.999 135 S CB -0.380 62.369 63.200 -0.752 0.000 0.844 135 S HN 0.607 nan 8.310 nan 0.000 0.459 136 A N 1.419 123.673 122.820 -0.944 0.000 1.898 136 A HA 0.215 4.535 4.320 -0.001 0.000 0.216 136 A C 2.351 179.800 177.584 -0.225 0.000 1.181 136 A CA 1.566 53.249 52.037 -0.589 0.000 0.620 136 A CB -1.070 17.755 19.000 -0.292 0.000 0.819 136 A HN 0.501 nan 8.150 nan 0.000 0.442 137 A N -0.032 122.669 122.820 -0.198 0.000 1.902 137 A HA 0.160 4.479 4.320 -0.001 0.000 0.217 137 A C 2.501 180.015 177.584 -0.115 0.000 1.181 137 A CA 2.100 54.071 52.037 -0.109 0.000 0.623 137 A CB -1.012 17.934 19.000 -0.090 0.000 0.818 137 A HN 1.018 nan 8.150 nan 0.000 0.443 138 A N -0.628 122.088 122.820 -0.173 0.000 1.877 138 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 138 A C 2.250 179.797 177.584 -0.061 0.000 1.186 138 A CA 1.858 53.833 52.037 -0.103 0.000 0.620 138 A CB -0.940 17.934 19.000 -0.209 0.000 0.822 138 A HN 0.385 nan 8.150 nan 0.000 0.443 139 V N -0.146 119.716 119.914 -0.086 0.000 2.307 139 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 139 V C 2.819 178.906 176.094 -0.011 0.000 1.045 139 V CA 1.902 64.187 62.300 -0.026 0.000 1.024 139 V CB -1.395 30.439 31.823 0.019 0.000 0.651 139 V HN 0.615 nan 8.190 nan 0.000 0.449 140 G N -0.417 108.377 108.800 -0.010 0.000 2.432 140 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 140 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 140 G C 1.462 176.312 174.900 -0.083 0.000 1.135 140 G CA 0.889 45.993 45.100 0.007 0.000 0.767 140 G HN 0.632 nan 8.290 nan 0.000 0.550 141 A N -0.302 122.465 122.820 -0.089 0.000 2.251 141 A HA 0.485 4.804 4.320 -0.001 0.000 0.209 141 A C 1.913 179.454 177.584 -0.072 0.000 1.187 141 A CA 1.157 53.129 52.037 -0.108 0.000 0.823 141 A CB -0.443 18.505 19.000 -0.088 0.000 0.846 141 A HN 1.559 nan 8.150 nan 0.000 0.486 142 G N -0.942 107.829 108.800 -0.048 0.000 2.176 142 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.252 142 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.252 142 G C 0.715 175.598 174.900 -0.030 0.000 1.024 142 G CA 0.702 45.781 45.100 -0.035 0.000 0.755 142 G HN 0.395 nan 8.290 nan 0.000 0.507 143 M N -0.669 118.920 119.600 -0.018 0.000 2.357 143 M HA 0.312 4.791 4.480 -0.001 0.000 0.266 143 M C 1.455 177.746 176.300 -0.014 0.000 1.095 143 M CA 1.501 56.794 55.300 -0.011 0.000 1.156 143 M CB 0.095 32.726 32.600 0.052 0.000 1.365 143 M HN 0.587 nan 8.290 nan 0.000 0.447 144 I N -3.930 116.643 120.570 0.006 0.000 2.994 144 I HA 0.380 4.549 4.170 -0.001 0.000 0.306 144 I C -2.429 173.685 176.117 -0.005 0.000 1.195 144 I CA -2.096 59.205 61.300 0.002 0.000 1.001 144 I CB 1.960 39.989 38.000 0.048 0.000 1.244 144 I HN -0.226 nan 8.210 nan 0.000 0.437 145 P HA 0.124 nan 4.420 nan 0.000 0.227 145 P C -0.124 177.173 177.300 -0.005 0.000 1.161 145 P CA 0.681 63.772 63.100 -0.014 0.000 0.788 145 P CB 0.826 32.512 31.700 -0.023 0.000 0.822 146 L N -1.092 120.134 121.223 0.006 0.000 2.518 146 L HA 0.750 5.090 4.340 -0.001 0.000 0.257 146 L C -1.997 174.893 176.870 0.033 0.000 0.980 146 L CA -0.909 53.944 54.840 0.021 0.000 0.837 146 L CB 2.211 44.271 42.059 0.002 0.000 1.410 146 L HN -0.092 nan 8.230 nan 0.000 0.410 147 A N 3.751 126.617 122.820 0.076 0.000 2.547 147 A HA 0.750 5.069 4.320 -0.001 0.000 0.297 147 A C -1.972 175.715 177.584 0.172 0.000 1.056 147 A CA -0.512 51.562 52.037 0.062 0.000 0.688 147 A CB 1.305 20.272 19.000 -0.056 0.000 1.282 147 A HN 0.646 nan 8.150 nan 0.000 0.400 148 L N 1.742 123.029 121.223 0.107 0.000 2.325 148 L HA 0.762 5.101 4.340 -0.001 0.000 0.279 148 L C 0.850 177.827 176.870 0.178 0.000 1.054 148 L CA -0.254 54.668 54.840 0.137 0.000 0.804 148 L CB 1.835 43.932 42.059 0.064 0.000 1.200 148 L HN 0.966 nan 8.230 nan 0.000 0.436 149 G N 1.125 110.083 108.800 0.263 0.000 2.975 149 G HA2 0.850 4.810 3.960 -0.001 0.000 0.291 149 G HA3 0.850 4.810 3.960 -0.001 0.000 0.291 149 G C -1.942 173.062 174.900 0.173 0.000 1.334 149 G CA -0.182 45.087 45.100 0.281 0.000 0.843 149 G HN 0.786 nan 8.290 nan 0.000 0.548 150 A N -0.979 121.935 122.820 0.157 0.000 2.594 150 A HA 0.806 5.125 4.320 -0.001 0.000 0.295 150 A C -1.184 176.466 177.584 0.111 0.000 1.071 150 A CA -0.416 51.689 52.037 0.114 0.000 0.685 150 A CB 2.012 21.074 19.000 0.104 0.000 1.285 150 A HN 0.807 nan 8.150 nan 0.000 0.405 151 Q N 0.380 120.245 119.800 0.108 0.000 2.323 151 Q HA 0.619 4.959 4.340 -0.001 0.000 0.271 151 Q C -0.593 175.481 176.000 0.123 0.000 1.048 151 Q CA -0.353 55.512 55.803 0.102 0.000 0.792 151 Q CB 2.004 30.801 28.738 0.099 0.000 1.280 151 Q HN 0.716 nan 8.270 nan 0.000 0.441 152 T N 1.495 116.101 114.554 0.086 0.000 3.058 152 T HA 0.235 4.584 4.350 -0.001 0.000 0.247 152 T C 0.737 175.540 174.700 0.171 0.000 0.987 152 T CA 0.732 62.893 62.100 0.102 0.000 1.062 152 T CB 0.431 69.292 68.868 -0.012 0.000 1.048 152 T HN 0.680 nan 8.240 nan 0.000 0.468 153 G N 0.539 109.385 108.800 0.077 0.000 2.687 153 G HA2 0.470 4.430 3.960 -0.001 0.000 0.222 153 G HA3 0.470 4.430 3.960 -0.001 0.000 0.222 153 G C 0.903 175.811 174.900 0.012 0.000 1.445 153 G CA 0.555 45.661 45.100 0.011 0.000 0.836 153 G HN 0.520 nan 8.290 nan 0.000 0.598 154 G N -0.086 108.727 108.800 0.021 0.000 5.129 154 G HA2 0.328 4.287 3.960 -0.001 0.000 0.253 154 G HA3 0.328 4.287 3.960 -0.001 0.000 0.253 154 G C 0.755 175.679 174.900 0.039 0.000 0.912 154 G CA 0.709 45.838 45.100 0.049 0.000 0.729 154 G HN 0.242 nan 8.290 nan 0.000 0.373 155 S N -0.035 115.693 115.700 0.047 0.000 2.584 155 S HA -0.024 4.446 4.470 -0.001 0.000 0.240 155 S C 1.971 176.658 174.600 0.146 0.000 0.975 155 S CA 0.839 59.081 58.200 0.071 0.000 0.949 155 S CB 0.259 63.494 63.200 0.057 0.000 0.761 155 S HN 0.279 nan 8.310 nan 0.000 0.536 156 V N 0.569 120.543 119.914 0.101 0.000 2.840 156 V HA 0.104 4.223 4.120 -0.001 0.000 0.234 156 V C 1.959 178.032 176.094 -0.036 0.000 1.159 156 V CA 0.250 62.580 62.300 0.050 0.000 1.194 156 V CB -0.233 31.511 31.823 -0.132 0.000 0.971 156 V HN 0.327 nan 8.190 nan 0.000 0.494 157 I N 0.731 121.274 120.570 -0.045 0.000 2.226 157 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 157 I C 2.562 178.658 176.117 -0.036 0.000 1.100 157 I CA 1.811 63.085 61.300 -0.043 0.000 1.374 157 I CB -1.082 36.919 38.000 0.002 0.000 1.057 157 I HN 0.326 nan 8.210 nan 0.000 0.413 158 R N 1.291 121.753 120.500 -0.064 0.000 2.070 158 R HA -0.122 4.217 4.340 -0.001 0.000 0.233 158 R C -0.408 175.673 176.300 -0.364 0.000 1.137 158 R CA 1.888 57.835 56.100 -0.255 0.000 0.945 158 R CB -1.086 29.047 30.300 -0.278 0.000 0.845 158 R HN 0.237 nan 8.270 nan 0.000 0.430 159 P HA -0.097 nan 4.420 nan 0.000 0.218 159 P C 0.804 178.199 177.300 0.159 0.000 1.149 159 P CA 1.775 64.891 63.100 0.026 0.000 0.817 159 P CB -0.017 31.747 31.700 0.107 0.000 0.785 160 A N 0.841 123.810 122.820 0.249 0.000 1.902 160 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 160 A C 2.530 180.194 177.584 0.134 0.000 1.181 160 A CA 2.192 54.388 52.037 0.264 0.000 0.623 160 A CB -1.546 17.536 19.000 0.137 0.000 0.818 160 A HN 0.226 nan 8.150 nan 0.000 0.443 161 A N -1.238 121.615 122.820 0.055 0.000 1.877 161 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 161 A C 2.154 179.839 177.584 0.168 0.000 1.186 161 A CA 1.462 53.536 52.037 0.061 0.000 0.620 161 A CB -0.935 18.071 19.000 0.010 0.000 0.822 161 A HN 0.680 nan 8.150 nan 0.000 0.443 162 Y N -1.022 119.312 120.300 0.057 0.000 2.181 162 Y HA -0.280 4.269 4.550 -0.001 0.000 0.288 162 Y C 2.469 178.398 175.900 0.049 0.000 1.146 162 Y CA 0.824 58.948 58.100 0.041 0.000 1.164 162 Y CB -0.232 38.267 38.460 0.065 0.000 0.982 162 Y HN 0.377 nan 8.280 nan 0.000 0.515 163 C N -0.379 119.080 119.300 0.264 0.000 2.697 163 C HA 0.290 4.749 4.460 -0.001 0.000 0.267 163 C C 1.602 176.754 174.990 0.270 0.000 1.278 163 C CA 0.553 59.734 59.018 0.272 0.000 1.708 163 C CB -0.817 27.038 27.740 0.191 0.000 1.860 163 C HN 0.788 nan 8.230 nan 0.000 0.589 164 G N 2.541 111.416 108.800 0.125 0.000 2.272 164 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.280 164 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.280 164 G C 0.067 175.036 174.900 0.114 0.000 1.067 164 G CA 0.693 45.834 45.100 0.067 0.000 0.902 164 G HN 0.706 nan 8.290 nan 0.000 0.500 165 T N -2.866 111.761 114.554 0.122 0.000 2.930 165 T HA 0.895 5.244 4.350 -0.001 0.000 0.290 165 T C 0.414 175.154 174.700 0.066 0.000 1.052 165 T CA 0.311 62.477 62.100 0.109 0.000 1.017 165 T CB 2.280 71.251 68.868 0.172 0.000 1.137 165 T HN 1.756 nan 8.240 nan 0.000 0.511 166 A N 0.927 123.761 122.820 0.024 0.000 2.351 166 A HA 0.853 5.173 4.320 -0.001 0.000 0.257 166 A C 0.379 177.926 177.584 -0.061 0.000 1.087 166 A CA -0.209 51.809 52.037 -0.031 0.000 0.798 166 A CB -0.256 18.705 19.000 -0.065 0.000 1.033 166 A HN 1.901 nan 8.150 nan 0.000 0.488 167 A N 0.567 123.304 122.820 -0.139 0.000 2.599 167 A HA 0.659 4.979 4.320 -0.001 0.000 0.294 167 A C -1.166 176.270 177.584 -0.246 0.000 1.055 167 A CA -0.197 51.662 52.037 -0.297 0.000 0.683 167 A CB 0.685 19.368 19.000 -0.529 0.000 1.278 167 A HN 1.709 nan 8.150 nan 0.000 0.412 168 I N 0.632 121.035 120.570 -0.278 0.000 2.656 168 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 168 I C -0.850 175.168 176.117 -0.165 0.000 1.144 168 I CA -0.549 60.646 61.300 -0.175 0.000 1.038 168 I CB 1.828 39.756 38.000 -0.120 0.000 1.244 168 I HN 0.666 nan 8.210 nan 0.000 0.420 169 K N 8.923 129.270 120.400 -0.088 0.000 2.414 169 K HA 0.535 4.854 4.320 -0.001 0.000 0.251 169 K C -2.723 173.889 176.600 0.019 0.000 1.037 169 K CA -1.677 54.595 56.287 -0.025 0.000 0.980 169 K CB 1.206 33.724 32.500 0.029 0.000 1.280 169 K HN 0.270 nan 8.250 nan 0.000 0.451 170 P HA -0.018 nan 4.420 nan 0.000 0.272 170 P C -0.558 176.779 177.300 0.062 0.000 1.248 170 P CA -0.206 62.910 63.100 0.027 0.000 0.799 170 P CB 0.492 32.197 31.700 0.009 0.000 0.997 171 S N -0.101 115.596 115.700 -0.006 0.000 2.558 171 S HA 0.026 4.495 4.470 -0.001 0.000 0.288 171 S C 0.138 174.844 174.600 0.178 0.000 1.318 171 S CA -0.156 58.013 58.200 -0.052 0.000 1.056 171 S CB -0.542 62.299 63.200 -0.597 0.000 0.853 171 S HN 0.290 nan 8.310 nan 0.000 0.505 172 F N 3.638 123.790 119.950 0.338 0.000 2.623 172 F HA -0.001 4.525 4.527 -0.002 0.000 0.386 172 F C 1.508 177.474 175.800 0.277 0.000 1.068 172 F CA 0.517 58.712 58.000 0.325 0.000 1.265 172 F CB -0.161 39.059 39.000 0.366 0.000 1.026 172 F HN 0.758 nan 8.300 nan 0.000 0.568 173 R N 2.977 123.162 120.500 -0.524 0.000 3.994 173 R HA -0.309 4.030 4.340 -0.001 0.000 0.403 173 R C 1.532 177.763 176.300 -0.115 0.000 1.126 173 R CA 1.192 57.053 56.100 -0.399 0.000 1.143 173 R CB -1.938 28.109 30.300 -0.421 0.000 1.695 173 R HN 0.860 nan 8.270 nan 0.000 0.555 174 M N 0.581 120.152 119.600 -0.048 0.000 2.132 174 M HA -0.042 4.437 4.480 -0.001 0.000 0.263 174 M C 0.275 176.567 176.300 -0.014 0.000 1.065 174 M CA 1.719 57.012 55.300 -0.012 0.000 1.122 174 M CB 0.305 32.910 32.600 0.008 0.000 1.365 174 M HN 0.161 nan 8.290 nan 0.000 0.411 175 L N 2.303 123.508 121.223 -0.030 0.000 2.309 175 L HA 0.452 4.791 4.340 -0.001 0.000 0.282 175 L C -2.085 174.760 176.870 -0.041 0.000 1.036 175 L CA -2.368 52.456 54.840 -0.025 0.000 0.806 175 L CB 0.965 43.012 42.059 -0.021 0.000 1.220 175 L HN 0.105 nan 8.230 nan 0.000 0.429 176 P HA 0.066 nan 4.420 nan 0.000 0.271 176 P C 0.165 177.461 177.300 -0.007 0.000 1.218 176 P CA -0.261 62.825 63.100 -0.023 0.000 0.780 176 P CB 0.960 32.656 31.700 -0.007 0.000 0.901 177 T N -2.235 112.319 114.554 0.000 0.000 3.105 177 T HA 0.142 4.491 4.350 -0.001 0.000 0.253 177 T C 0.715 175.443 174.700 0.048 0.000 1.047 177 T CA -0.307 61.814 62.100 0.036 0.000 0.944 177 T CB -0.452 68.453 68.868 0.062 0.000 1.016 177 T HN 0.088 nan 8.240 nan 0.000 0.544 178 V N 2.191 122.124 119.914 0.032 0.000 2.599 178 V HA 0.423 4.543 4.120 -0.001 0.000 0.300 178 V C 1.697 177.816 176.094 0.043 0.000 1.034 178 V CA 1.163 63.483 62.300 0.035 0.000 1.115 178 V CB -0.130 31.707 31.823 0.023 0.000 0.934 178 V HN 0.842 nan 8.190 nan 0.000 0.485 179 G N 3.739 112.571 108.800 0.053 0.000 2.148 179 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 179 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 179 G C -0.055 174.886 174.900 0.067 0.000 0.981 179 G CA 0.077 45.215 45.100 0.063 0.000 0.670 179 G HN 0.888 nan 8.290 nan 0.000 0.528 180 V N 0.719 120.676 119.914 0.071 0.000 2.304 180 V HA 0.437 4.556 4.120 -0.001 0.000 0.278 180 V C 0.677 176.829 176.094 0.096 0.000 1.018 180 V CA -1.171 61.176 62.300 0.079 0.000 0.814 180 V CB 1.460 33.331 31.823 0.080 0.000 1.021 180 V HN 0.394 nan 8.190 nan 0.000 0.440 181 K N 3.622 124.074 120.400 0.087 0.000 2.397 181 K HA -0.120 4.200 4.320 -0.001 0.000 0.263 181 K C -0.142 176.550 176.600 0.153 0.000 1.143 181 K CA 0.536 56.881 56.287 0.097 0.000 1.207 181 K CB -0.544 31.996 32.500 0.067 0.000 0.804 181 K HN 0.784 nan 8.250 nan 0.000 0.494 182 C N 5.996 125.392 119.300 0.161 0.000 2.593 182 C HA 0.315 4.774 4.460 -0.001 0.000 0.409 182 C C 1.013 176.147 174.990 0.240 0.000 1.304 182 C CA -0.525 58.624 59.018 0.218 0.000 2.007 182 C CB -0.613 27.264 27.740 0.230 0.000 2.614 182 C HN 0.935 nan 8.230 nan 0.000 0.585 183 Y N 2.970 123.355 120.300 0.141 0.000 2.576 183 Y HA 0.317 4.866 4.550 -0.001 0.000 0.282 183 Y C 1.178 177.115 175.900 0.061 0.000 1.139 183 Y CA 0.938 59.091 58.100 0.088 0.000 1.265 183 Y CB 0.075 38.581 38.460 0.078 0.000 1.376 183 Y HN 0.638 nan 8.280 nan 0.000 0.511 184 S N 0.263 116.146 115.700 0.306 0.000 2.775 184 S HA 0.164 4.634 4.470 -0.001 0.000 0.277 184 S C -0.182 174.512 174.600 0.157 0.000 1.156 184 S CA -0.583 57.665 58.200 0.080 0.000 1.081 184 S CB -0.473 62.749 63.200 0.036 0.000 1.054 184 S HN 0.454 nan 8.310 nan 0.000 0.482 185 W N 4.224 125.616 121.300 0.154 0.000 2.525 185 W HA 0.177 4.835 4.660 -0.003 0.000 0.259 185 W C 1.428 178.112 176.519 0.275 0.000 1.253 185 W CA 0.818 58.278 57.345 0.192 0.000 1.262 185 W CB -0.543 29.006 29.460 0.148 0.000 1.122 185 W HN 0.679 nan 8.180 nan 0.000 0.607 186 A N 0.489 123.255 122.820 -0.090 0.000 2.119 186 A HA 0.143 4.463 4.320 -0.001 0.000 0.216 186 A C 1.939 179.457 177.584 -0.111 0.000 1.152 186 A CA 1.185 53.181 52.037 -0.068 0.000 0.708 186 A CB -0.366 18.472 19.000 -0.270 0.000 0.805 186 A HN 0.476 nan 8.150 nan 0.000 0.460 187 L N -1.538 119.710 121.223 0.042 0.000 2.586 187 L HA 0.159 4.498 4.340 -0.001 0.000 0.204 187 L C -0.347 176.722 176.870 0.332 0.000 1.053 187 L CA -0.362 54.527 54.840 0.082 0.000 0.856 187 L CB -0.453 41.605 42.059 -0.002 0.000 1.192 187 L HN 0.022 nan 8.230 nan 0.000 0.484 188 D N 2.100 122.684 120.400 0.305 0.000 2.923 188 D HA 0.025 4.664 4.640 -0.001 0.000 0.220 188 D C -0.288 176.197 176.300 0.309 0.000 1.099 188 D CA 1.091 55.259 54.000 0.280 0.000 0.807 188 D CB 0.311 41.266 40.800 0.258 0.000 1.155 188 D HN 0.076 nan 8.370 nan 0.000 0.524 189 T N 1.526 116.219 114.554 0.233 0.000 3.011 189 T HA 0.303 4.652 4.350 -0.001 0.000 0.303 189 T C 0.050 174.820 174.700 0.117 0.000 0.997 189 T CA -0.767 61.447 62.100 0.190 0.000 1.007 189 T CB 1.340 70.371 68.868 0.273 0.000 1.017 189 T HN 0.023 nan 8.240 nan 0.000 0.443 190 V N 2.540 122.496 119.914 0.072 0.000 2.999 190 V HA 0.588 4.708 4.120 -0.001 0.000 0.307 190 V C 1.042 177.151 176.094 0.025 0.000 1.084 190 V CA 0.247 62.577 62.300 0.050 0.000 1.155 190 V CB 0.956 32.795 31.823 0.027 0.000 0.975 190 V HN 1.097 nan 8.190 nan 0.000 0.490 191 G N 2.998 111.805 108.800 0.011 0.000 2.672 191 G HA2 0.700 4.659 3.960 -0.001 0.000 0.292 191 G HA3 0.700 4.659 3.960 -0.001 0.000 0.292 191 G C -1.915 172.931 174.900 -0.090 0.000 1.375 191 G CA -0.724 44.331 45.100 -0.076 0.000 0.890 191 G HN 0.452 nan 8.290 nan 0.000 0.476 192 L N -0.342 120.757 121.223 -0.208 0.000 2.354 192 L HA 0.719 5.058 4.340 -0.001 0.000 0.269 192 L C -1.077 175.610 176.870 -0.306 0.000 1.005 192 L CA -0.538 54.223 54.840 -0.132 0.000 0.819 192 L CB 1.967 43.959 42.059 -0.111 0.000 1.311 192 L HN 0.424 nan 8.230 nan 0.000 0.423 193 F N 0.411 120.330 119.950 -0.052 0.000 2.520 193 F HA 0.844 5.370 4.527 -0.001 0.000 0.322 193 F C 0.680 176.446 175.800 -0.056 0.000 1.103 193 F CA -0.547 57.424 58.000 -0.048 0.000 0.926 193 F CB 2.218 41.191 39.000 -0.044 0.000 1.154 193 F HN 0.477 nan 8.300 nan 0.000 0.453 194 G N 0.197 109.055 108.800 0.097 0.000 2.721 194 G HA2 0.547 4.506 3.960 -0.001 0.000 0.296 194 G HA3 0.547 4.506 3.960 -0.001 0.000 0.296 194 G C -0.145 174.761 174.900 0.009 0.000 1.383 194 G CA -0.193 44.922 45.100 0.025 0.000 0.788 194 G HN 0.767 nan 8.290 nan 0.000 0.500 195 A N -0.637 122.167 122.820 -0.026 0.000 1.855 195 A HA 0.397 4.716 4.320 -0.001 0.000 0.213 195 A C 1.340 178.886 177.584 -0.064 0.000 1.195 195 A CA 0.972 52.990 52.037 -0.032 0.000 0.610 195 A CB -0.099 18.876 19.000 -0.043 0.000 0.837 195 A HN 0.556 nan 8.150 nan 0.000 0.444 196 R N -3.336 117.090 120.500 -0.122 0.000 2.867 196 R HA 0.577 4.916 4.340 -0.001 0.000 0.268 196 R C 0.960 177.115 176.300 -0.242 0.000 1.014 196 R CA -0.098 55.890 56.100 -0.187 0.000 0.946 196 R CB 1.403 31.546 30.300 -0.262 0.000 1.208 196 R HN 0.178 nan 8.270 nan 0.000 0.477 197 A N 0.940 123.605 122.820 -0.259 0.000 1.927 197 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 197 A C 1.889 179.283 177.584 -0.317 0.000 1.185 197 A CA 2.230 54.135 52.037 -0.220 0.000 0.639 197 A CB -0.560 18.375 19.000 -0.109 0.000 0.820 197 A HN 0.901 nan 8.150 nan 0.000 0.451 198 E N -0.297 119.508 120.200 -0.659 0.000 2.110 198 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 198 E C 1.152 177.551 176.600 -0.335 0.000 0.988 198 E CA 1.349 57.324 56.400 -0.709 0.000 0.804 198 E CB -0.191 28.755 29.700 -1.257 0.000 0.745 198 E HN 0.632 nan 8.360 nan 0.000 0.458 199 D N 0.629 120.861 120.400 -0.280 0.000 2.144 199 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 199 D C 2.188 178.404 176.300 -0.139 0.000 0.978 199 D CA 0.815 54.713 54.000 -0.169 0.000 0.833 199 D CB -0.117 40.601 40.800 -0.136 0.000 0.961 199 D HN 0.319 nan 8.370 nan 0.000 0.470 200 L N 0.938 122.072 121.223 -0.149 0.000 2.056 200 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 200 L C 2.702 179.469 176.870 -0.172 0.000 1.078 200 L CA 1.001 55.753 54.840 -0.147 0.000 0.749 200 L CB -0.510 41.466 42.059 -0.138 0.000 0.901 200 L HN -0.038 nan 8.230 nan 0.000 0.433 201 A N 0.046 122.795 122.820 -0.118 0.000 1.865 201 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 201 A C 2.414 179.952 177.584 -0.077 0.000 1.191 201 A CA 1.411 53.418 52.037 -0.050 0.000 0.623 201 A CB -0.483 18.572 19.000 0.092 0.000 0.826 201 A HN 0.241 nan 8.150 nan 0.000 0.444 202 R N -0.693 119.772 120.500 -0.058 0.000 2.105 202 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 202 R C 2.352 178.606 176.300 -0.078 0.000 1.135 202 R CA 1.347 57.423 56.100 -0.040 0.000 0.967 202 R CB -1.241 29.035 30.300 -0.040 0.000 0.861 202 R HN 0.572 nan 8.270 nan 0.000 0.442 203 G N 0.914 109.644 108.800 -0.117 0.000 2.421 203 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 203 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 203 G C 1.619 176.409 174.900 -0.184 0.000 1.171 203 G CA 0.269 45.294 45.100 -0.125 0.000 0.775 203 G HN 0.193 nan 8.290 nan 0.000 0.543 204 L N -0.285 120.738 121.223 -0.335 0.000 2.093 204 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 204 L C 2.676 179.324 176.870 -0.370 0.000 1.085 204 L CA 0.356 54.867 54.840 -0.548 0.000 0.755 204 L CB -0.374 40.916 42.059 -1.282 0.000 0.904 204 L HN 0.227 nan 8.230 nan 0.000 0.435 205 L N 0.338 121.442 121.223 -0.197 0.000 2.012 205 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 205 L C 2.610 179.493 176.870 0.021 0.000 1.073 205 L CA 2.150 57.020 54.840 0.050 0.000 0.748 205 L CB -0.739 41.383 42.059 0.106 0.000 0.891 205 L HN 0.143 nan 8.230 nan 0.000 0.431 206 A N -0.936 121.873 122.820 -0.019 0.000 1.930 206 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 206 A C 2.261 179.837 177.584 -0.014 0.000 1.175 206 A CA 2.004 54.035 52.037 -0.010 0.000 0.627 206 A CB -0.524 18.465 19.000 -0.018 0.000 0.815 206 A HN 0.555 nan 8.150 nan 0.000 0.443 207 M N -0.580 118.995 119.600 -0.042 0.000 2.156 207 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 207 M C 2.262 178.555 176.300 -0.011 0.000 1.067 207 M CA 1.937 57.216 55.300 -0.036 0.000 1.131 207 M CB -0.238 32.321 32.600 -0.068 0.000 1.368 207 M HN 0.676 nan 8.290 nan 0.000 0.416 208 T N -4.372 110.184 114.554 0.004 0.000 3.000 208 T HA 0.322 4.671 4.350 -0.001 0.000 0.248 208 T C 1.481 176.226 174.700 0.075 0.000 1.034 208 T CA 0.644 62.775 62.100 0.052 0.000 1.060 208 T CB 0.316 69.248 68.868 0.107 0.000 0.983 208 T HN 0.526 nan 8.240 nan 0.000 0.482 209 G N 2.386 111.238 108.800 0.086 0.000 2.153 209 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 209 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 209 G C 0.024 174.983 174.900 0.098 0.000 0.994 209 G CA -0.043 45.105 45.100 0.080 0.000 0.698 209 G HN 0.721 nan 8.290 nan 0.000 0.521 210 R N 0.605 121.205 120.500 0.166 0.000 2.298 210 R HA 0.417 4.756 4.340 -0.001 0.000 0.310 210 R C 1.925 178.267 176.300 0.070 0.000 1.068 210 R CA 0.314 56.482 56.100 0.114 0.000 0.957 210 R CB 0.873 31.257 30.300 0.140 0.000 1.003 210 R HN 0.431 nan 8.270 nan 0.000 0.454 211 S N 2.470 118.171 115.700 0.002 0.000 2.419 211 S HA -0.231 4.238 4.470 -0.001 0.000 0.235 211 S C 1.509 176.067 174.600 -0.070 0.000 1.019 211 S CA 1.412 59.605 58.200 -0.011 0.000 0.982 211 S CB -0.240 62.949 63.200 -0.018 0.000 0.789 211 S HN 0.789 nan 8.310 nan 0.000 0.490 212 E N 0.783 120.860 120.200 -0.206 0.000 2.209 212 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 212 E C 1.086 177.465 176.600 -0.368 0.000 0.993 212 E CA 1.102 57.290 56.400 -0.353 0.000 0.819 212 E CB -0.715 28.639 29.700 -0.577 0.000 0.745 212 E HN 0.748 nan 8.360 nan 0.000 0.477 213 F N 1.242 121.200 119.950 0.014 0.000 2.765 213 F HA 0.194 4.721 4.527 -0.001 0.000 0.302 213 F C 1.062 176.883 175.800 0.036 0.000 1.111 213 F CA -0.364 57.651 58.000 0.025 0.000 1.359 213 F CB 0.832 39.839 39.000 0.011 0.000 1.097 213 F HN -0.131 nan 8.300 nan 0.000 0.577 214 S N -0.166 115.619 115.700 0.141 0.000 2.480 214 S HA 0.503 4.972 4.470 -0.001 0.000 0.286 214 S C 0.765 175.417 174.600 0.087 0.000 1.180 214 S CA 0.152 58.418 58.200 0.110 0.000 1.075 214 S CB 0.938 64.183 63.200 0.075 0.000 0.996 214 S HN 0.606 nan 8.310 nan 0.000 0.487 215 G N 4.143 113.003 108.800 0.100 0.000 2.160 215 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.251 215 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.251 215 G C 0.096 175.056 174.900 0.099 0.000 1.008 215 G CA 0.156 45.307 45.100 0.085 0.000 0.724 215 G HN 0.737 nan 8.290 nan 0.000 0.514 216 I N 0.085 120.753 120.570 0.163 0.000 2.588 216 I HA 0.345 4.514 4.170 -0.001 0.000 0.283 216 I C 0.746 176.981 176.117 0.197 0.000 1.119 216 I CA -0.003 61.414 61.300 0.196 0.000 1.419 216 I CB 1.061 39.233 38.000 0.287 0.000 1.394 216 I HN -0.053 nan 8.210 nan 0.000 0.562 217 V N 7.047 126.958 119.914 -0.005 0.000 3.078 217 V HA 0.379 4.498 4.120 -0.001 0.000 0.311 217 V C -2.336 173.490 176.094 -0.446 0.000 1.138 217 V CA -1.823 60.249 62.300 -0.380 0.000 1.007 217 V CB 2.176 33.850 31.823 -0.249 0.000 1.045 217 V HN 0.576 nan 8.190 nan 0.000 0.432 218 P HA 0.178 nan 4.420 nan 0.000 0.266 218 P C -0.494 176.716 177.300 -0.149 0.000 1.195 218 P CA 0.285 63.098 63.100 -0.478 0.000 0.768 218 P CB 0.353 31.674 31.700 -0.631 0.000 0.838 219 A N 3.606 126.417 122.820 -0.015 0.000 2.406 219 A HA 0.298 4.618 4.320 -0.001 0.000 0.243 219 A C 0.168 177.691 177.584 -0.102 0.000 1.082 219 A CA 0.186 52.188 52.037 -0.058 0.000 0.786 219 A CB 0.082 19.007 19.000 -0.125 0.000 1.029 219 A HN 0.341 nan 8.150 nan 0.000 0.495 220 K N 0.539 120.857 120.400 -0.138 0.000 2.292 220 K HA 0.556 4.875 4.320 -0.001 0.000 0.257 220 K C 0.092 176.550 176.600 -0.236 0.000 0.940 220 K CA 0.132 56.341 56.287 -0.129 0.000 0.811 220 K CB 1.418 33.882 32.500 -0.060 0.000 1.120 220 K HN 1.566 nan 8.250 nan 0.000 0.428 221 A N 3.262 125.923 122.820 -0.265 0.000 2.103 221 A HA -0.158 4.162 4.320 -0.001 0.000 0.269 221 A C -2.138 175.272 177.584 -0.290 0.000 1.346 221 A CA -0.215 51.675 52.037 -0.245 0.000 0.755 221 A CB -1.812 17.133 19.000 -0.092 0.000 1.146 221 A HN 0.376 nan 8.150 nan 0.000 0.330 222 P HA 0.308 nan 4.420 nan 0.000 0.272 222 P C 0.076 177.283 177.300 -0.156 0.000 1.230 222 P CA -0.112 62.809 63.100 -0.299 0.000 0.788 222 P CB 0.485 31.920 31.700 -0.442 0.000 0.949 223 R N 2.244 122.709 120.500 -0.057 0.000 2.230 223 R HA 0.424 4.763 4.340 -0.001 0.000 0.337 223 R C -0.260 176.032 176.300 -0.013 0.000 1.063 223 R CA -0.273 55.810 56.100 -0.028 0.000 0.935 223 R CB -0.042 30.255 30.300 -0.004 0.000 1.121 223 R HN 0.463 nan 8.270 nan 0.000 0.486 224 I N 1.226 121.779 120.570 -0.028 0.000 2.392 224 I HA 0.344 4.513 4.170 -0.001 0.000 0.295 224 I C 0.746 176.841 176.117 -0.035 0.000 0.985 224 I CA -0.615 60.669 61.300 -0.025 0.000 1.221 224 I CB 2.051 40.040 38.000 -0.020 0.000 1.366 224 I HN 0.586 nan 8.210 nan 0.000 0.467 225 G N 5.673 114.440 108.800 -0.054 0.000 2.468 225 G HA2 0.520 4.480 3.960 -0.001 0.000 0.315 225 G HA3 0.520 4.480 3.960 -0.001 0.000 0.315 225 G C -0.671 174.180 174.900 -0.082 0.000 1.203 225 G CA -0.332 44.726 45.100 -0.071 0.000 0.962 225 G HN 0.342 nan 8.290 nan 0.000 0.476 226 V N 3.129 122.999 119.914 -0.074 0.000 2.455 226 V HA 0.384 4.503 4.120 -0.001 0.000 0.273 226 V C 0.480 176.524 176.094 -0.082 0.000 1.045 226 V CA -0.384 61.858 62.300 -0.096 0.000 0.976 226 V CB 0.974 32.738 31.823 -0.098 0.000 0.993 226 V HN 0.722 nan 8.190 nan 0.000 0.475 227 V N 3.350 123.210 119.914 -0.090 0.000 2.483 227 V HA 0.585 4.704 4.120 -0.001 0.000 0.297 227 V C 0.405 176.448 176.094 -0.085 0.000 1.027 227 V CA -0.774 61.508 62.300 -0.029 0.000 0.855 227 V CB 1.561 33.439 31.823 0.092 0.000 0.995 227 V HN 0.735 nan 8.190 nan 0.000 0.424 228 R N 1.647 122.095 120.500 -0.086 0.000 2.359 228 R HA 0.262 4.601 4.340 -0.001 0.000 0.231 228 R C 0.042 176.327 176.300 -0.024 0.000 0.913 228 R CA -0.015 56.053 56.100 -0.053 0.000 1.075 228 R CB 0.094 30.408 30.300 0.023 0.000 1.087 228 R HN 0.949 nan 8.270 nan 0.000 0.515 229 Q N 0.478 120.125 119.800 -0.256 0.000 2.447 229 Q HA -0.223 4.117 4.340 -0.001 0.000 0.348 229 Q C -0.123 175.209 176.000 -1.114 0.000 1.421 229 Q CA 0.386 55.590 55.803 -0.998 0.000 0.978 229 Q CB -0.828 27.537 28.738 -0.623 0.000 1.191 229 Q HN 0.289 nan 8.270 nan 0.000 0.371 230 E N -0.145 119.626 120.200 -0.715 0.000 2.209 230 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 230 E C 1.236 177.547 176.600 -0.482 0.000 0.993 230 E CA 1.934 58.095 56.400 -0.398 0.000 0.819 230 E CB -0.311 29.313 29.700 -0.127 0.000 0.745 230 E HN 0.787 nan 8.360 nan 0.000 0.477 231 F N -0.818 118.859 119.950 -0.454 0.000 2.250 231 F HA -0.000 4.527 4.527 -0.000 0.000 0.301 231 F C 1.914 177.150 175.800 -0.940 0.000 1.077 231 F CA 0.709 58.348 58.000 -0.603 0.000 1.348 231 F CB -0.593 37.940 39.000 -0.779 0.000 1.040 231 F HN -0.017 nan 8.300 nan 0.000 0.509 232 A N 0.528 122.697 122.820 -1.085 0.000 2.278 232 A HA 0.544 4.863 4.320 -0.001 0.000 0.212 232 A C 1.370 178.724 177.584 -0.383 0.000 1.213 232 A CA 0.433 51.927 52.037 -0.904 0.000 0.840 232 A CB -1.338 17.033 19.000 -1.048 0.000 0.866 232 A HN 0.931 nan 8.150 nan 0.000 0.489 233 G N -1.414 107.236 108.800 -0.250 0.000 2.829 233 G HA2 0.310 4.270 3.960 -0.001 0.000 0.628 233 G HA3 0.310 4.270 3.960 -0.001 0.000 0.628 233 G C 0.158 175.060 174.900 0.004 0.000 1.412 233 G CA -0.390 44.663 45.100 -0.079 0.000 0.864 233 G HN 1.660 nan 8.290 nan 0.000 0.544 234 A N -0.606 122.214 122.820 0.001 0.000 2.407 234 A HA 0.686 5.006 4.320 -0.001 0.000 0.248 234 A C 0.963 178.518 177.584 -0.049 0.000 1.082 234 A CA 0.656 52.676 52.037 -0.030 0.000 0.785 234 A CB 1.178 20.159 19.000 -0.032 0.000 1.020 234 A HN 2.221 nan 8.150 nan 0.000 0.489 235 V N 1.274 121.031 119.914 -0.263 0.000 3.262 235 V HA 0.253 4.372 4.120 -0.001 0.000 0.313 235 V C 0.570 176.524 176.094 -0.233 0.000 1.070 235 V CA -0.543 61.507 62.300 -0.418 0.000 1.049 235 V CB 1.351 32.493 31.823 -1.136 0.000 1.157 235 V HN 1.042 nan 8.190 nan 0.000 0.454 236 E N 3.459 123.549 120.200 -0.184 0.000 2.390 236 E HA 0.181 4.531 4.350 -0.001 0.000 0.261 236 E C -1.773 174.765 176.600 -0.103 0.000 1.076 236 E CA -1.132 55.210 56.400 -0.097 0.000 0.905 236 E CB 0.901 30.569 29.700 -0.054 0.000 0.984 236 E HN 0.502 nan 8.360 nan 0.000 0.427 237 P HA -0.332 nan 4.420 nan 0.000 0.217 237 P C 0.942 178.221 177.300 -0.036 0.000 1.162 237 P CA 2.112 65.187 63.100 -0.041 0.000 0.901 237 P CB 0.092 31.776 31.700 -0.027 0.000 0.793 238 A N -0.407 122.391 122.820 -0.037 0.000 1.917 238 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 238 A C 2.336 179.909 177.584 -0.019 0.000 1.182 238 A CA 2.557 54.576 52.037 -0.030 0.000 0.633 238 A CB -1.663 17.315 19.000 -0.036 0.000 0.819 238 A HN 0.238 nan 8.150 nan 0.000 0.448 239 A N -0.533 122.261 122.820 -0.043 0.000 1.898 239 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 239 A C 1.986 179.629 177.584 0.099 0.000 1.181 239 A CA 2.090 54.118 52.037 -0.016 0.000 0.620 239 A CB -0.465 18.419 19.000 -0.194 0.000 0.819 239 A HN 0.554 nan 8.150 nan 0.000 0.442 240 E N 0.225 120.463 120.200 0.063 0.000 2.106 240 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 240 E C 2.056 178.702 176.600 0.076 0.000 0.984 240 E CA 1.782 58.277 56.400 0.158 0.000 0.806 240 E CB -0.392 29.354 29.700 0.075 0.000 0.750 240 E HN 0.709 nan 8.360 nan 0.000 0.458 241 Q N -0.649 119.170 119.800 0.032 0.000 2.096 241 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 241 Q C 2.209 178.214 176.000 0.009 0.000 0.982 241 Q CA 1.468 57.277 55.803 0.011 0.000 0.850 241 Q CB -0.411 28.325 28.738 -0.003 0.000 0.901 241 Q HN 0.464 nan 8.270 nan 0.000 0.422 242 G N 0.680 109.491 108.800 0.018 0.000 2.408 242 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 242 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 242 G C 1.346 176.246 174.900 -0.001 0.000 1.150 242 G CA 0.471 45.576 45.100 0.008 0.000 0.776 242 G HN 0.228 nan 8.290 nan 0.000 0.542 243 L N 0.376 121.607 121.223 0.012 0.000 2.056 243 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 243 L C 2.805 179.645 176.870 -0.050 0.000 1.078 243 L CA 1.910 56.717 54.840 -0.055 0.000 0.749 243 L CB -0.754 41.227 42.059 -0.130 0.000 0.901 243 L HN 0.286 nan 8.230 nan 0.000 0.433 244 Q N -0.724 119.063 119.800 -0.022 0.000 2.084 244 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 244 Q C 2.252 178.239 176.000 -0.022 0.000 0.978 244 Q CA 1.755 57.545 55.803 -0.021 0.000 0.844 244 Q CB -0.357 28.376 28.738 -0.008 0.000 0.898 244 Q HN 0.697 nan 8.270 nan 0.000 0.426 245 A N 0.878 123.687 122.820 -0.019 0.000 1.933 245 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 245 A C 2.242 179.810 177.584 -0.028 0.000 1.175 245 A CA 1.668 53.691 52.037 -0.022 0.000 0.628 245 A CB -0.769 18.218 19.000 -0.022 0.000 0.814 245 A HN 0.423 nan 8.150 nan 0.000 0.444 246 A N -0.053 122.747 122.820 -0.032 0.000 1.873 246 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 246 A C 2.130 179.700 177.584 -0.023 0.000 1.186 246 A CA 1.437 53.454 52.037 -0.034 0.000 0.616 246 A CB -0.592 18.384 19.000 -0.040 0.000 0.823 246 A HN 0.482 nan 8.150 nan 0.000 0.442 247 I N -0.563 119.991 120.570 -0.026 0.000 2.163 247 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 247 I C 2.608 178.724 176.117 -0.001 0.000 1.085 247 I CA 1.981 63.272 61.300 -0.014 0.000 1.347 247 I CB -0.273 37.709 38.000 -0.030 0.000 1.044 247 I HN 0.381 nan 8.210 nan 0.000 0.408 248 K N 1.089 121.483 120.400 -0.010 0.000 2.026 248 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 248 K C 2.223 178.818 176.600 -0.008 0.000 1.048 248 K CA 1.476 57.759 56.287 -0.007 0.000 0.929 248 K CB -0.122 32.371 32.500 -0.012 0.000 0.713 248 K HN 0.288 nan 8.250 nan 0.000 0.439 249 A N 0.985 123.791 122.820 -0.023 0.000 1.902 249 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 249 A C 2.291 179.847 177.584 -0.046 0.000 1.181 249 A CA 1.934 53.944 52.037 -0.045 0.000 0.623 249 A CB -0.766 18.192 19.000 -0.069 0.000 0.818 249 A HN 0.481 nan 8.150 nan 0.000 0.443 250 A N -0.401 122.418 122.820 -0.003 0.000 1.930 250 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 250 A C 1.933 179.616 177.584 0.164 0.000 1.175 250 A CA 1.587 53.690 52.037 0.111 0.000 0.627 250 A CB -0.456 18.667 19.000 0.205 0.000 0.815 250 A HN 0.638 nan 8.150 nan 0.000 0.443 251 E N -0.524 119.726 120.200 0.083 0.000 2.047 251 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 251 E C 2.191 178.827 176.600 0.059 0.000 0.987 251 E CA 0.928 57.368 56.400 0.067 0.000 0.799 251 E CB -0.161 29.559 29.700 0.033 0.000 0.752 251 E HN 0.481 nan 8.360 nan 0.000 0.449 252 R N 0.027 120.547 120.500 0.033 0.000 2.293 252 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 252 R C 1.714 178.031 176.300 0.030 0.000 1.091 252 R CA 0.749 56.861 56.100 0.019 0.000 1.004 252 R CB 0.023 30.322 30.300 -0.002 0.000 0.865 252 R HN 0.067 nan 8.270 nan 0.000 0.469 253 A N -0.684 122.173 122.820 0.061 0.000 2.308 253 A HA 0.280 4.599 4.320 -0.001 0.000 0.217 253 A C 1.286 178.997 177.584 0.213 0.000 1.216 253 A CA 0.652 52.748 52.037 0.097 0.000 0.864 253 A CB 0.383 19.365 19.000 -0.031 0.000 0.902 253 A HN 0.372 nan 8.150 nan 0.000 0.499 254 G N -2.052 106.844 108.800 0.160 0.000 2.163 254 G HA2 0.166 4.125 3.960 -0.001 0.000 0.213 254 G HA3 0.166 4.125 3.960 -0.001 0.000 0.213 254 G C 0.324 175.272 174.900 0.080 0.000 0.991 254 G CA 0.098 45.264 45.100 0.109 0.000 0.653 254 G HN 1.475 nan 8.290 nan 0.000 0.518 255 A N 0.433 123.333 122.820 0.133 0.000 2.316 255 A HA 0.768 5.088 4.320 -0.001 0.000 0.284 255 A C 0.819 178.414 177.584 0.018 0.000 1.115 255 A CA 0.685 52.736 52.037 0.024 0.000 0.812 255 A CB 0.658 19.699 19.000 0.068 0.000 1.064 255 A HN 1.788 nan 8.150 nan 0.000 0.489 256 S N 1.430 117.118 115.700 -0.019 0.000 2.411 256 S HA 0.511 4.980 4.470 -0.001 0.000 0.294 256 S C -0.420 174.174 174.600 -0.011 0.000 1.115 256 S CA -0.589 57.604 58.200 -0.011 0.000 1.071 256 S CB 0.413 63.602 63.200 -0.019 0.000 0.967 256 S HN 0.610 nan 8.310 nan 0.000 0.488 257 V N 4.936 124.849 119.914 -0.003 0.000 2.398 257 V HA 0.554 4.673 4.120 -0.001 0.000 0.286 257 V C -0.084 176.001 176.094 -0.015 0.000 1.026 257 V CA -0.636 61.658 62.300 -0.009 0.000 0.868 257 V CB 1.015 32.837 31.823 -0.001 0.000 0.982 257 V HN 1.001 nan 8.190 nan 0.000 0.443 258 Q N 3.680 123.467 119.800 -0.023 0.000 2.359 258 Q HA 0.850 5.190 4.340 -0.001 0.000 0.274 258 Q C -0.809 175.173 176.000 -0.030 0.000 1.074 258 Q CA -0.889 54.900 55.803 -0.023 0.000 0.810 258 Q CB 2.439 31.165 28.738 -0.020 0.000 1.342 258 Q HN 0.748 nan 8.270 nan 0.000 0.427 259 A N 3.740 126.544 122.820 -0.026 0.000 2.401 259 A HA 0.628 4.947 4.320 -0.001 0.000 0.259 259 A C -0.495 177.077 177.584 -0.020 0.000 1.103 259 A CA -0.321 51.698 52.037 -0.029 0.000 0.789 259 A CB 0.159 19.145 19.000 -0.023 0.000 1.035 259 A HN 0.728 nan 8.150 nan 0.000 0.491 260 I N 1.659 122.219 120.570 -0.018 0.000 2.686 260 I HA 0.261 4.430 4.170 -0.001 0.000 0.295 260 I C -0.915 175.218 176.117 0.027 0.000 1.114 260 I CA -0.839 60.459 61.300 -0.004 0.000 1.038 260 I CB 2.365 40.351 38.000 -0.023 0.000 1.238 260 I HN 0.606 nan 8.210 nan 0.000 0.420 261 D N 5.406 125.834 120.400 0.046 0.000 2.253 261 D HA 0.498 5.137 4.640 -0.001 0.000 0.249 261 D C -0.480 175.904 176.300 0.140 0.000 1.049 261 D CA -0.234 53.827 54.000 0.101 0.000 0.929 261 D CB 2.095 42.943 40.800 0.079 0.000 1.176 261 D HN 0.206 nan 8.370 nan 0.000 0.437 262 L N 1.941 123.329 121.223 0.274 0.000 2.309 262 L HA 0.323 4.662 4.340 -0.001 0.000 0.282 262 L C -2.178 174.840 176.870 0.246 0.000 1.036 262 L CA -1.838 53.177 54.840 0.292 0.000 0.806 262 L CB 1.345 43.647 42.059 0.404 0.000 1.220 262 L HN 0.021 nan 8.230 nan 0.000 0.429 263 P HA -0.060 nan 4.420 nan 0.000 0.266 263 P C 0.358 177.647 177.300 -0.017 0.000 1.193 263 P CA -0.008 63.111 63.100 0.031 0.000 0.770 263 P CB 0.679 32.400 31.700 0.036 0.000 0.836 264 E N 3.347 123.461 120.200 -0.142 0.000 2.147 264 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 264 E C 1.833 178.400 176.600 -0.054 0.000 1.005 264 E CA 2.205 58.487 56.400 -0.196 0.000 0.810 264 E CB -0.881 28.733 29.700 -0.142 0.000 0.736 264 E HN 0.458 nan 8.360 nan 0.000 0.460 265 A N -0.228 122.575 122.820 -0.029 0.000 1.978 265 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 265 A C 2.459 180.029 177.584 -0.023 0.000 1.170 265 A CA 1.638 53.662 52.037 -0.022 0.000 0.636 265 A CB -0.543 18.446 19.000 -0.018 0.000 0.810 265 A HN 0.211 nan 8.150 nan 0.000 0.448 266 V N -0.646 119.272 119.914 0.006 0.000 2.453 266 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 266 V C 2.230 178.204 176.094 -0.200 0.000 1.048 266 V CA 1.784 64.051 62.300 -0.054 0.000 1.049 266 V CB -1.092 30.742 31.823 0.019 0.000 0.672 266 V HN 0.685 nan 8.190 nan 0.000 0.457 267 H N -0.245 118.632 119.070 -0.322 0.000 2.353 267 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 267 H C 2.423 177.595 175.328 -0.260 0.000 1.090 267 H CA 1.430 57.180 56.048 -0.496 0.000 1.327 267 H CB 0.253 29.926 29.762 -0.147 0.000 1.383 267 H HN 0.392 nan 8.280 nan 0.000 0.508 268 E N 0.780 120.979 120.200 -0.001 0.000 2.106 268 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 268 E C 2.432 178.996 176.600 -0.060 0.000 0.984 268 E CA 0.729 57.123 56.400 -0.010 0.000 0.806 268 E CB -0.180 29.508 29.700 -0.020 0.000 0.750 268 E HN 0.418 nan 8.360 nan 0.000 0.458 269 A N 0.474 123.235 122.820 -0.099 0.000 1.933 269 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 269 A C 2.031 179.535 177.584 -0.132 0.000 1.175 269 A CA 1.416 53.381 52.037 -0.120 0.000 0.628 269 A CB -1.077 17.847 19.000 -0.127 0.000 0.814 269 A HN 0.459 nan 8.150 nan 0.000 0.444 270 W N 0.692 121.757 121.300 -0.392 0.000 2.363 270 W HA -0.178 4.481 4.660 -0.002 0.000 0.296 270 W C 2.332 178.721 176.519 -0.216 0.000 1.212 270 W CA 1.898 58.999 57.345 -0.405 0.000 1.260 270 W CB -0.162 28.820 29.460 -0.796 0.000 1.131 270 W HN 0.310 nan 8.180 nan 0.000 0.530 271 R N 0.771 121.203 120.500 -0.114 0.000 2.081 271 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 271 R C 1.929 178.063 176.300 -0.277 0.000 1.131 271 R CA 2.441 58.409 56.100 -0.221 0.000 0.960 271 R CB -0.744 29.574 30.300 0.029 0.000 0.856 271 R HN 0.398 nan 8.270 nan 0.000 0.436 272 I N -1.429 119.030 120.570 -0.185 0.000 3.684 272 I HA -0.003 4.166 4.170 -0.001 0.000 0.304 272 I C 2.002 178.025 176.117 -0.156 0.000 1.278 272 I CA 0.635 61.842 61.300 -0.155 0.000 1.272 272 I CB -0.681 37.243 38.000 -0.127 0.000 1.029 272 I HN 0.150 nan 8.210 nan 0.000 0.458 273 H N 3.032 121.923 119.070 -0.299 0.000 2.319 273 H HA -0.093 4.462 4.556 -0.001 0.000 0.297 273 H C -0.700 174.511 175.328 -0.196 0.000 1.097 273 H CA 2.518 58.410 56.048 -0.260 0.000 1.285 273 H CB -1.188 28.369 29.762 -0.341 0.000 1.368 273 H HN 0.225 nan 8.280 nan 0.000 0.495 274 P HA -0.127 nan 4.420 nan 0.000 0.218 274 P C 1.878 179.149 177.300 -0.048 0.000 1.149 274 P CA 0.991 64.076 63.100 -0.024 0.000 0.817 274 P CB 0.011 31.664 31.700 -0.077 0.000 0.785 275 I N -1.129 119.400 120.570 -0.067 0.000 2.202 275 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 275 I C 2.315 178.449 176.117 0.028 0.000 1.091 275 I CA 1.480 62.770 61.300 -0.018 0.000 1.368 275 I CB -1.267 36.709 38.000 -0.040 0.000 1.058 275 I HN -0.030 nan 8.210 nan 0.000 0.410 276 I N 0.428 120.973 120.570 -0.042 0.000 2.179 276 I HA -0.332 3.837 4.170 -0.001 0.000 0.242 276 I C 2.756 178.830 176.117 -0.072 0.000 1.088 276 I CA 1.335 62.637 61.300 0.003 0.000 1.357 276 I CB -0.432 37.473 38.000 -0.159 0.000 1.051 276 I HN 0.349 nan 8.210 nan 0.000 0.409 277 Q N 0.941 120.630 119.800 -0.185 0.000 2.030 277 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 277 Q C 1.680 177.680 176.000 -0.000 0.000 0.986 277 Q CA 2.104 57.840 55.803 -0.111 0.000 0.843 277 Q CB 0.030 28.696 28.738 -0.121 0.000 0.904 277 Q HN 0.461 nan 8.270 nan 0.000 0.420 278 D N -0.304 120.108 120.400 0.019 0.000 2.183 278 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 278 D C 1.597 177.882 176.300 -0.024 0.000 0.969 278 D CA 0.614 54.619 54.000 0.008 0.000 0.842 278 D CB -0.320 40.509 40.800 0.048 0.000 0.957 278 D HN 0.254 nan 8.370 nan 0.000 0.484 279 F N 2.183 122.045 119.950 -0.147 0.000 2.113 279 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 279 F C 2.142 177.749 175.800 -0.322 0.000 1.103 279 F CA 1.412 59.273 58.000 -0.233 0.000 1.248 279 F CB 0.025 38.813 39.000 -0.353 0.000 0.999 279 F HN -0.147 nan 8.300 nan 0.000 0.475 280 E N 0.315 120.310 120.200 -0.342 0.000 2.106 280 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 280 E C 2.384 178.781 176.600 -0.337 0.000 0.984 280 E CA 0.901 56.986 56.400 -0.526 0.000 0.806 280 E CB -0.479 28.720 29.700 -0.836 0.000 0.750 280 E HN 0.506 nan 8.360 nan 0.000 0.458 281 A N 1.690 124.293 122.820 -0.362 0.000 1.948 281 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 281 A C 1.905 179.190 177.584 -0.499 0.000 1.177 281 A CA 1.492 53.197 52.037 -0.554 0.000 0.636 281 A CB -0.775 17.746 19.000 -0.797 0.000 0.815 281 A HN 0.290 nan 8.150 nan 0.000 0.449 282 H N -0.750 118.043 119.070 -0.462 0.000 2.456 282 H HA -0.037 4.518 4.556 -0.001 0.000 0.296 282 H C 2.126 177.240 175.328 -0.357 0.000 1.079 282 H CA 1.529 57.289 56.048 -0.481 0.000 1.322 282 H CB 0.163 29.587 29.762 -0.564 0.000 1.388 282 H HN 0.335 nan 8.280 nan 0.000 0.538 283 R N 0.238 120.625 120.500 -0.188 0.000 2.075 283 R HA 0.129 4.468 4.340 -0.001 0.000 0.220 283 R C 2.408 178.714 176.300 0.010 0.000 1.118 283 R CA 0.885 56.946 56.100 -0.064 0.000 0.986 283 R CB -0.997 29.334 30.300 0.052 0.000 0.884 283 R HN 0.204 nan 8.270 nan 0.000 0.439 284 A N 1.031 123.892 122.820 0.068 0.000 2.019 284 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 284 A C 1.693 179.261 177.584 -0.027 0.000 1.164 284 A CA 1.061 53.140 52.037 0.069 0.000 0.644 284 A CB -0.300 18.780 19.000 0.134 0.000 0.805 284 A HN 0.202 nan 8.150 nan 0.000 0.449 285 L N -1.089 120.055 121.223 -0.133 0.000 3.017 285 L HA 0.273 4.612 4.340 -0.001 0.000 0.255 285 L C 2.065 178.910 176.870 -0.042 0.000 1.247 285 L CA 0.175 54.924 54.840 -0.151 0.000 1.038 285 L CB 0.162 42.003 42.059 -0.363 0.000 1.380 285 L HN 0.340 nan 8.230 nan 0.000 0.548 286 A N 0.343 123.178 122.820 0.024 0.000 1.908 286 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 286 A C 1.925 179.607 177.584 0.164 0.000 1.181 286 A CA 1.621 53.711 52.037 0.089 0.000 0.627 286 A CB -0.639 18.401 19.000 0.067 0.000 0.818 286 A HN 0.709 nan 8.150 nan 0.000 0.445 287 W N 1.001 122.311 121.300 0.016 0.000 2.355 287 W HA -0.167 4.492 4.660 -0.002 0.000 0.309 287 W C 1.850 178.408 176.519 0.065 0.000 1.206 287 W CA 2.104 59.469 57.345 0.032 0.000 1.284 287 W CB -0.217 29.260 29.460 0.028 0.000 1.145 287 W HN 0.405 nan 8.180 nan 0.000 0.502 288 E N -0.485 119.769 120.200 0.090 0.000 2.058 288 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 288 E C 1.969 178.484 176.600 -0.141 0.000 0.997 288 E CA 1.920 58.248 56.400 -0.121 0.000 0.801 288 E CB -1.069 28.545 29.700 -0.144 0.000 0.746 288 E HN 0.335 nan 8.360 nan 0.000 0.450 289 F N 0.549 120.387 119.950 -0.187 0.000 2.186 289 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 289 F C 2.105 177.867 175.800 -0.063 0.000 1.090 289 F CA 1.142 59.078 58.000 -0.107 0.000 1.307 289 F CB 0.054 39.012 39.000 -0.069 0.000 1.019 289 F HN -0.099 nan 8.300 nan 0.000 0.489 290 S N -0.430 115.249 115.700 -0.036 0.000 2.388 290 S HA -0.062 4.407 4.470 -0.001 0.000 0.223 290 S C 1.668 176.077 174.600 -0.320 0.000 1.034 290 S CA 1.062 59.180 58.200 -0.138 0.000 0.963 290 S CB -0.111 63.058 63.200 -0.052 0.000 0.827 290 S HN 0.399 nan 8.310 nan 0.000 0.481 291 E N 0.280 120.157 120.200 -0.538 0.000 2.431 291 E HA 0.103 4.453 4.350 -0.001 0.000 0.200 291 E C 0.014 175.940 176.600 -1.123 0.000 0.995 291 E CA 0.535 56.436 56.400 -0.831 0.000 0.915 291 E CB 0.158 29.184 29.700 -1.124 0.000 0.930 291 E HN 0.546 nan 8.360 nan 0.000 0.496 292 H N -0.274 118.525 119.070 -0.451 0.000 2.790 292 H HA 0.106 4.661 4.556 -0.001 0.000 0.232 292 H C 1.173 176.371 175.328 -0.218 0.000 1.313 292 H CA -0.227 55.631 56.048 -0.316 0.000 1.011 292 H CB 0.106 29.644 29.762 -0.373 0.000 2.105 292 H HN 0.192 nan 8.280 nan 0.000 0.580 293 H N 1.928 120.823 119.070 -0.291 0.000 2.265 293 H HA -0.136 4.420 4.556 -0.001 0.000 0.293 293 H C 0.532 175.752 175.328 -0.179 0.000 1.089 293 H CA 1.967 57.811 56.048 -0.339 0.000 1.244 293 H CB 0.378 29.824 29.762 -0.527 0.000 1.355 293 H HN 0.315 nan 8.280 nan 0.000 0.485 294 D N 0.411 120.837 120.400 0.043 0.000 2.350 294 D HA -0.086 4.553 4.640 -0.001 0.000 0.216 294 D C 1.827 178.124 176.300 -0.005 0.000 0.968 294 D CA 0.632 54.653 54.000 0.035 0.000 0.894 294 D CB -0.236 40.596 40.800 0.054 0.000 0.909 294 D HN 0.632 nan 8.370 nan 0.000 0.520 295 E N -0.113 120.089 120.200 0.004 0.000 2.442 295 E HA 0.083 4.432 4.350 -0.001 0.000 0.195 295 E C 0.590 177.231 176.600 0.069 0.000 1.030 295 E CA -0.103 56.322 56.400 0.042 0.000 0.869 295 E CB 0.532 30.273 29.700 0.069 0.000 0.857 295 E HN 0.281 nan 8.360 nan 0.000 0.505 296 I N 1.908 122.494 120.570 0.028 0.000 2.588 296 I HA 0.032 4.201 4.170 -0.001 0.000 0.283 296 I C 0.582 176.746 176.117 0.078 0.000 1.119 296 I CA -0.663 60.697 61.300 0.099 0.000 1.419 296 I CB 0.730 38.716 38.000 -0.024 0.000 1.394 296 I HN -0.007 nan 8.210 nan 0.000 0.562 297 A N 8.240 131.147 122.820 0.145 0.000 2.587 297 A HA 0.061 4.381 4.320 -0.001 0.000 0.235 297 A C -1.418 176.205 177.584 0.065 0.000 1.044 297 A CA -0.686 51.409 52.037 0.097 0.000 0.754 297 A CB -0.445 18.622 19.000 0.113 0.000 0.968 297 A HN 0.614 nan 8.150 nan 0.000 0.509 298 P HA -0.273 nan 4.420 nan 0.000 0.219 298 P C 1.603 178.930 177.300 0.045 0.000 1.161 298 P CA 2.253 65.375 63.100 0.036 0.000 0.909 298 P CB -0.096 31.626 31.700 0.035 0.000 0.793 299 M N -2.394 117.240 119.600 0.056 0.000 2.132 299 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 299 M C 2.123 178.467 176.300 0.073 0.000 1.065 299 M CA 1.493 56.831 55.300 0.062 0.000 1.122 299 M CB -0.920 31.718 32.600 0.062 0.000 1.365 299 M HN -0.041 nan 8.290 nan 0.000 0.411 300 L N 0.421 121.699 121.223 0.092 0.000 2.056 300 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 300 L C 2.495 179.401 176.870 0.061 0.000 1.078 300 L CA 1.789 56.693 54.840 0.107 0.000 0.749 300 L CB -0.713 41.448 42.059 0.171 0.000 0.901 300 L HN 0.178 nan 8.230 nan 0.000 0.433 301 R N -0.422 120.098 120.500 0.032 0.000 2.091 301 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 301 R C 2.099 178.432 176.300 0.055 0.000 1.136 301 R CA 1.504 57.587 56.100 -0.029 0.000 0.959 301 R CB -0.371 29.853 30.300 -0.126 0.000 0.856 301 R HN 0.531 nan 8.270 nan 0.000 0.437 302 A N 0.463 123.321 122.820 0.063 0.000 1.873 302 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 302 A C 2.193 179.833 177.584 0.094 0.000 1.186 302 A CA 1.931 54.020 52.037 0.086 0.000 0.616 302 A CB -0.650 18.390 19.000 0.067 0.000 0.823 302 A HN 0.609 nan 8.150 nan 0.000 0.442 303 S N -0.056 115.690 115.700 0.076 0.000 2.402 303 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 303 S C 1.893 176.527 174.600 0.056 0.000 1.021 303 S CA 1.350 59.591 58.200 0.068 0.000 0.974 303 S CB -0.667 62.574 63.200 0.069 0.000 0.800 303 S HN 0.430 nan 8.310 nan 0.000 0.484 304 L N 1.383 122.623 121.223 0.029 0.000 2.027 304 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 304 L C 2.415 179.384 176.870 0.165 0.000 1.074 304 L CA 1.544 56.331 54.840 -0.089 0.000 0.745 304 L CB -0.684 41.266 42.059 -0.183 0.000 0.898 304 L HN 0.231 nan 8.230 nan 0.000 0.433 305 D N 0.194 120.778 120.400 0.306 0.000 2.182 305 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 305 D C 2.043 178.465 176.300 0.203 0.000 0.986 305 D CA 1.406 55.624 54.000 0.364 0.000 0.847 305 D CB 0.088 41.081 40.800 0.322 0.000 0.942 305 D HN 0.318 nan 8.370 nan 0.000 0.467 306 A N -0.103 122.804 122.820 0.144 0.000 2.169 306 A HA 0.007 4.326 4.320 -0.001 0.000 0.212 306 A C 1.855 179.484 177.584 0.075 0.000 1.153 306 A CA 1.356 53.449 52.037 0.093 0.000 0.756 306 A CB -0.142 18.902 19.000 0.074 0.000 0.813 306 A HN 0.284 nan 8.150 nan 0.000 0.471 307 T N -4.015 110.603 114.554 0.107 0.000 3.085 307 T HA 0.216 4.566 4.350 -0.001 0.000 0.264 307 T C 1.223 175.893 174.700 -0.051 0.000 1.019 307 T CA 0.599 62.747 62.100 0.080 0.000 0.910 307 T CB 0.094 69.034 68.868 0.120 0.000 1.059 307 T HN -0.044 nan 8.240 nan 0.000 0.542 308 V N 1.894 121.714 119.914 -0.155 0.000 2.469 308 V HA -0.048 4.071 4.120 -0.001 0.000 0.251 308 V C 2.822 178.715 176.094 -0.335 0.000 1.064 308 V CA 2.194 64.164 62.300 -0.551 0.000 1.066 308 V CB -1.122 30.547 31.823 -0.257 0.000 0.667 308 V HN 0.705 nan 8.190 nan 0.000 0.461 309 G N -0.617 108.100 108.800 -0.139 0.000 2.744 309 G HA2 0.041 4.000 3.960 -0.001 0.000 0.211 309 G HA3 0.041 4.000 3.960 -0.001 0.000 0.211 309 G C 0.627 175.515 174.900 -0.021 0.000 1.143 309 G CA -0.303 44.756 45.100 -0.069 0.000 0.788 309 G HN 0.448 nan 8.290 nan 0.000 0.534 310 L N 2.272 123.495 121.223 0.001 0.000 2.540 310 L HA 0.169 4.508 4.340 -0.001 0.000 0.276 310 L C 1.200 178.187 176.870 0.194 0.000 1.212 310 L CA -0.080 54.823 54.840 0.105 0.000 0.893 310 L CB 0.371 42.546 42.059 0.195 0.000 1.138 310 L HN 0.155 nan 8.230 nan 0.000 0.491 311 T N -0.151 114.455 114.554 0.087 0.000 2.943 311 T HA 0.373 4.722 4.350 -0.001 0.000 0.284 311 T C -1.980 172.616 174.700 -0.173 0.000 1.015 311 T CA -2.043 60.092 62.100 0.058 0.000 1.042 311 T CB 1.902 70.774 68.868 0.007 0.000 1.055 311 T HN 0.270 nan 8.240 nan 0.000 0.500 312 P HA -0.034 nan 4.420 nan 0.000 0.218 312 P C 1.509 178.707 177.300 -0.169 0.000 1.149 312 P CA 0.899 63.840 63.100 -0.264 0.000 0.817 312 P CB 0.123 31.842 31.700 0.032 0.000 0.785 313 K N 0.814 121.153 120.400 -0.101 0.000 1.991 313 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 313 K C 2.099 178.630 176.600 -0.116 0.000 1.049 313 K CA 2.012 58.248 56.287 -0.086 0.000 0.932 313 K CB -0.341 32.127 32.500 -0.053 0.000 0.717 313 K HN 0.174 nan 8.250 nan 0.000 0.441 314 E N -0.610 119.523 120.200 -0.111 0.000 2.204 314 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 314 E C 2.033 178.549 176.600 -0.142 0.000 0.989 314 E CA 0.965 57.301 56.400 -0.107 0.000 0.824 314 E CB -0.563 29.094 29.700 -0.072 0.000 0.756 314 E HN 0.477 nan 8.360 nan 0.000 0.477 315 Y N 2.675 122.736 120.300 -0.398 0.000 2.145 315 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 315 Y C 1.649 177.350 175.900 -0.331 0.000 1.145 315 Y CA 2.013 59.809 58.100 -0.508 0.000 1.148 315 Y CB -0.274 37.499 38.460 -1.145 0.000 0.981 315 Y HN -0.079 nan 8.280 nan 0.000 0.507 316 D N 0.015 120.162 120.400 -0.421 0.000 2.117 316 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 316 D C 2.036 178.155 176.300 -0.301 0.000 0.987 316 D CA 1.623 55.374 54.000 -0.414 0.000 0.829 316 D CB -0.290 40.378 40.800 -0.220 0.000 0.961 316 D HN 0.441 nan 8.370 nan 0.000 0.460 317 E N 1.024 121.095 120.200 -0.215 0.000 2.110 317 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 317 E C 1.847 178.341 176.600 -0.176 0.000 0.988 317 E CA 1.318 57.622 56.400 -0.161 0.000 0.804 317 E CB -0.301 29.329 29.700 -0.116 0.000 0.745 317 E HN 0.155 nan 8.360 nan 0.000 0.458 318 A N 0.757 123.453 122.820 -0.207 0.000 1.898 318 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 318 A C 2.233 179.674 177.584 -0.238 0.000 1.181 318 A CA 1.522 53.441 52.037 -0.196 0.000 0.620 318 A CB -0.432 18.463 19.000 -0.175 0.000 0.819 318 A HN 0.193 nan 8.150 nan 0.000 0.442 319 R N -0.989 119.304 120.500 -0.345 0.000 2.096 319 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 319 R C 2.507 178.671 176.300 -0.226 0.000 1.127 319 R CA 1.440 57.340 56.100 -0.333 0.000 0.968 319 R CB -0.322 29.699 30.300 -0.465 0.000 0.861 319 R HN 0.558 nan 8.270 nan 0.000 0.440 320 R N 1.052 121.431 120.500 -0.202 0.000 2.081 320 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 320 R C 2.202 178.430 176.300 -0.121 0.000 1.131 320 R CA 1.416 57.430 56.100 -0.143 0.000 0.960 320 R CB -0.218 30.007 30.300 -0.124 0.000 0.856 320 R HN 0.181 nan 8.270 nan 0.000 0.436 321 I N -0.011 120.485 120.570 -0.125 0.000 2.286 321 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 321 I C 2.423 178.475 176.117 -0.108 0.000 1.115 321 I CA 1.345 62.583 61.300 -0.103 0.000 1.392 321 I CB -0.545 37.394 38.000 -0.101 0.000 1.065 321 I HN 0.408 nan 8.210 nan 0.000 0.418 322 G N 0.781 109.500 108.800 -0.134 0.000 2.418 322 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 322 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 322 G C 1.804 176.633 174.900 -0.119 0.000 1.158 322 G CA 0.387 45.405 45.100 -0.136 0.000 0.771 322 G HN 0.293 nan 8.290 nan 0.000 0.545 323 R N -0.233 120.196 120.500 -0.119 0.000 2.081 323 R HA -0.004 4.335 4.340 -0.001 0.000 0.235 323 R C 2.648 178.905 176.300 -0.072 0.000 1.131 323 R CA 1.206 57.247 56.100 -0.099 0.000 0.960 323 R CB -0.289 29.954 30.300 -0.094 0.000 0.856 323 R HN 0.269 nan 8.270 nan 0.000 0.436 324 R N 0.380 120.840 120.500 -0.066 0.000 2.096 324 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 324 R C 2.293 178.573 176.300 -0.033 0.000 1.127 324 R CA 1.623 57.695 56.100 -0.046 0.000 0.968 324 R CB -0.472 29.799 30.300 -0.047 0.000 0.861 324 R HN 0.316 nan 8.270 nan 0.000 0.440 325 G N 0.194 108.967 108.800 -0.045 0.000 2.418 325 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 325 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 325 G C 1.317 176.217 174.900 -0.001 0.000 1.158 325 G CA 0.502 45.584 45.100 -0.030 0.000 0.771 325 G HN 0.286 nan 8.290 nan 0.000 0.545 326 R N -0.134 120.353 120.500 -0.022 0.000 2.073 326 R HA 0.016 4.355 4.340 -0.001 0.000 0.234 326 R C 2.778 179.093 176.300 0.025 0.000 1.134 326 R CA 1.042 57.139 56.100 -0.005 0.000 0.952 326 R CB -0.334 29.922 30.300 -0.074 0.000 0.850 326 R HN 0.242 nan 8.270 nan 0.000 0.433 327 R N 0.899 121.401 120.500 0.003 0.000 2.097 327 R HA -0.180 4.159 4.340 -0.001 0.000 0.236 327 R C 2.166 178.497 176.300 0.052 0.000 1.135 327 R CA 1.853 57.965 56.100 0.019 0.000 0.934 327 R CB -0.217 30.084 30.300 0.002 0.000 0.846 327 R HN 0.369 nan 8.270 nan 0.000 0.431 328 E N 0.327 120.555 120.200 0.046 0.000 2.204 328 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 328 E C 1.911 178.573 176.600 0.103 0.000 0.989 328 E CA 0.607 57.043 56.400 0.060 0.000 0.824 328 E CB -0.063 29.659 29.700 0.037 0.000 0.756 328 E HN 0.110 nan 8.360 nan 0.000 0.477 329 L N 0.743 122.049 121.223 0.137 0.000 2.046 329 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 329 L C 2.165 179.238 176.870 0.338 0.000 1.077 329 L CA 2.172 57.150 54.840 0.230 0.000 0.747 329 L CB -0.916 41.322 42.059 0.298 0.000 0.896 329 L HN 0.079 nan 8.230 nan 0.000 0.432 330 G N -1.037 107.939 108.800 0.294 0.000 2.442 330 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 330 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 330 G C 1.420 176.485 174.900 0.275 0.000 1.141 330 G CA 0.882 46.174 45.100 0.320 0.000 0.763 330 G HN 0.574 nan 8.290 nan 0.000 0.554 331 E N -0.068 120.234 120.200 0.170 0.000 2.160 331 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 331 E C 2.680 179.340 176.600 0.101 0.000 0.991 331 E CA 0.858 57.327 56.400 0.114 0.000 0.810 331 E CB -0.122 29.621 29.700 0.073 0.000 0.742 331 E HN 0.337 nan 8.360 nan 0.000 0.466 332 V N 0.626 120.592 119.914 0.086 0.000 2.332 332 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 332 V C 1.608 177.645 176.094 -0.094 0.000 1.055 332 V CA 1.583 63.857 62.300 -0.042 0.000 1.038 332 V CB -0.485 31.251 31.823 -0.146 0.000 0.651 332 V HN 0.231 nan 8.190 nan 0.000 0.450 333 F N 0.280 120.276 119.950 0.077 0.000 2.795 333 F HA 0.048 4.574 4.527 -0.002 0.000 0.303 333 F C 1.996 177.822 175.800 0.042 0.000 1.186 333 F CA 0.483 58.522 58.000 0.064 0.000 1.415 333 F CB -0.504 38.543 39.000 0.078 0.000 1.106 333 F HN 0.273 nan 8.300 nan 0.000 0.558 334 E N -0.569 119.725 120.200 0.157 0.000 2.385 334 E HA 0.043 4.393 4.350 -0.001 0.000 0.194 334 E C 2.241 178.877 176.600 0.060 0.000 1.013 334 E CA 0.587 57.048 56.400 0.101 0.000 0.866 334 E CB 0.078 29.824 29.700 0.077 0.000 0.832 334 E HN 0.445 nan 8.360 nan 0.000 0.500 335 G N 0.532 109.357 108.800 0.042 0.000 3.079 335 G HA2 0.226 4.185 3.960 -0.001 0.000 0.233 335 G HA3 0.226 4.185 3.960 -0.001 0.000 0.233 335 G C 0.190 175.098 174.900 0.014 0.000 1.062 335 G CA -0.034 45.077 45.100 0.018 0.000 0.809 335 G HN -0.034 nan 8.290 nan 0.000 0.535 336 V N 0.339 120.271 119.914 0.029 0.000 2.971 336 V HA 0.305 4.424 4.120 -0.001 0.000 0.309 336 V C -0.128 176.047 176.094 0.134 0.000 1.130 336 V CA -0.699 61.622 62.300 0.035 0.000 0.964 336 V CB 2.325 34.128 31.823 -0.033 0.000 1.029 336 V HN 0.035 nan 8.190 nan 0.000 0.427 337 D N 1.070 121.558 120.400 0.146 0.000 2.120 337 D HA 0.027 4.666 4.640 -0.001 0.000 0.202 337 D C 0.454 176.975 176.300 0.368 0.000 0.972 337 D CA 1.691 55.843 54.000 0.254 0.000 0.837 337 D CB 0.653 41.651 40.800 0.331 0.000 0.989 337 D HN 0.498 nan 8.370 nan 0.000 0.469 338 V N -1.979 118.074 119.914 0.231 0.000 3.114 338 V HA 0.534 4.653 4.120 -0.001 0.000 0.308 338 V C -0.847 175.283 176.094 0.061 0.000 1.168 338 V CA -1.140 61.285 62.300 0.209 0.000 1.015 338 V CB 2.377 34.236 31.823 0.059 0.000 1.050 338 V HN -0.129 nan 8.190 nan 0.000 0.433 339 L N 2.567 123.803 121.223 0.021 0.000 2.334 339 L HA 0.702 5.041 4.340 -0.001 0.000 0.275 339 L C -0.850 175.940 176.870 -0.133 0.000 1.036 339 L CA -0.747 54.022 54.840 -0.118 0.000 0.807 339 L CB 1.762 43.693 42.059 -0.213 0.000 1.231 339 L HN 0.633 nan 8.230 nan 0.000 0.438 340 L N 1.611 122.751 121.223 -0.139 0.000 2.356 340 L HA 0.733 5.072 4.340 -0.001 0.000 0.277 340 L C -0.361 176.387 176.870 -0.203 0.000 0.996 340 L CA 0.442 55.193 54.840 -0.149 0.000 0.822 340 L CB 1.867 43.862 42.059 -0.108 0.000 1.256 340 L HN 0.688 nan 8.230 nan 0.000 0.413 341 T N 2.344 116.761 114.554 -0.229 0.000 2.645 341 T HA 0.516 4.866 4.350 -0.001 0.000 0.300 341 T C -1.115 173.427 174.700 -0.265 0.000 1.210 341 T CA -0.388 61.539 62.100 -0.288 0.000 1.034 341 T CB 0.379 69.186 68.868 -0.102 0.000 1.537 341 T HN 0.300 nan 8.240 nan 0.000 0.492 342 Y N 0.781 121.040 120.300 -0.068 0.000 2.326 342 Y HA 0.355 4.904 4.550 -0.001 0.000 0.333 342 Y C 1.855 177.740 175.900 -0.025 0.000 1.240 342 Y CA -0.113 57.917 58.100 -0.117 0.000 1.365 342 Y CB 0.841 39.097 38.460 -0.339 0.000 1.289 342 Y HN 0.498 nan 8.280 nan 0.000 0.548 343 S N 0.381 116.166 115.700 0.140 0.000 2.497 343 S HA 0.494 4.963 4.470 -0.001 0.000 0.218 343 S C 0.177 174.839 174.600 0.103 0.000 1.023 343 S CA 0.325 58.585 58.200 0.099 0.000 0.913 343 S CB 0.315 63.537 63.200 0.037 0.000 0.800 343 S HN 0.726 nan 8.310 nan 0.000 0.505 344 A N 0.880 123.761 122.820 0.102 0.000 2.586 344 A HA 0.645 4.964 4.320 -0.001 0.000 0.290 344 A C -2.729 174.891 177.584 0.060 0.000 1.086 344 A CA -1.050 51.062 52.037 0.126 0.000 0.665 344 A CB 0.040 19.084 19.000 0.072 0.000 1.279 344 A HN -0.079 nan 8.150 nan 0.000 0.423 345 P HA 0.157 nan 4.420 nan 0.000 0.225 345 P C 0.842 178.119 177.300 -0.037 0.000 1.148 345 P CA 1.973 65.115 63.100 0.070 0.000 0.779 345 P CB 0.260 32.116 31.700 0.260 0.000 0.780 346 G N -2.226 106.620 108.800 0.076 0.000 2.452 346 G HA2 0.206 4.166 3.960 -0.001 0.000 0.224 346 G HA3 0.206 4.166 3.960 -0.001 0.000 0.224 346 G C -0.956 173.995 174.900 0.085 0.000 1.208 346 G CA -0.064 45.056 45.100 0.033 0.000 0.946 346 G HN 0.043 nan 8.290 nan 0.000 0.481 347 T N -0.466 114.072 114.554 -0.025 0.000 2.860 347 T HA 0.603 4.952 4.350 -0.001 0.000 0.299 347 T C 0.883 175.373 174.700 -0.349 0.000 1.045 347 T CA 0.737 62.760 62.100 -0.128 0.000 1.071 347 T CB 1.123 69.895 68.868 -0.161 0.000 0.985 347 T HN 2.024 nan 8.240 nan 0.000 0.537 348 A N 3.395 125.829 122.820 -0.645 0.000 2.546 348 A HA 0.416 4.736 4.320 -0.001 0.000 0.243 348 A C -2.071 175.314 177.584 -0.331 0.000 1.063 348 A CA -1.040 50.362 52.037 -1.058 0.000 0.757 348 A CB -0.999 17.599 19.000 -0.670 0.000 0.991 348 A HN 0.718 nan 8.150 nan 0.000 0.503 349 P HA 0.271 nan 4.420 nan 0.000 0.269 349 P C -0.049 177.277 177.300 0.044 0.000 1.215 349 P CA 0.210 63.299 63.100 -0.018 0.000 0.780 349 P CB 0.603 32.295 31.700 -0.013 0.000 0.898 350 A N 2.727 125.493 122.820 -0.090 0.000 2.407 350 A HA 0.076 4.395 4.320 -0.001 0.000 0.248 350 A C 1.426 178.895 177.584 -0.191 0.000 1.082 350 A CA -0.036 51.749 52.037 -0.419 0.000 0.785 350 A CB 0.062 18.835 19.000 -0.378 0.000 1.020 350 A HN 0.439 nan 8.150 nan 0.000 0.489 351 K N 1.837 122.128 120.400 -0.181 0.000 2.152 351 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 351 K C 2.126 178.692 176.600 -0.056 0.000 1.048 351 K CA 1.571 57.815 56.287 -0.073 0.000 0.933 351 K CB -0.707 31.763 32.500 -0.049 0.000 0.721 351 K HN 0.822 nan 8.250 nan 0.000 0.447 352 A N 1.345 124.117 122.820 -0.080 0.000 2.032 352 A HA -0.131 4.188 4.320 -0.001 0.000 0.221 352 A C 2.061 179.627 177.584 -0.031 0.000 1.165 352 A CA 1.166 53.172 52.037 -0.051 0.000 0.645 352 A CB -0.575 18.389 19.000 -0.060 0.000 0.807 352 A HN 0.232 nan 8.150 nan 0.000 0.453 353 L N -1.428 119.775 121.223 -0.033 0.000 2.610 353 L HA 0.141 4.481 4.340 -0.001 0.000 0.232 353 L C 1.549 178.424 176.870 0.008 0.000 1.149 353 L CA 0.268 55.103 54.840 -0.009 0.000 0.872 353 L CB -0.599 41.457 42.059 -0.005 0.000 0.992 353 L HN 0.522 nan 8.230 nan 0.000 0.447 354 A N 0.606 123.429 122.820 0.006 0.000 2.640 354 A HA -0.218 4.102 4.320 -0.001 0.000 0.300 354 A C 0.573 178.178 177.584 0.035 0.000 1.499 354 A CA 1.043 53.092 52.037 0.020 0.000 0.759 354 A CB -1.658 17.354 19.000 0.019 0.000 1.048 354 A HN 0.431 nan 8.150 nan 0.000 0.450 355 S N -1.204 114.521 115.700 0.043 0.000 2.548 355 S HA 0.652 5.121 4.470 -0.001 0.000 0.276 355 S C 0.793 175.451 174.600 0.096 0.000 1.129 355 S CA 0.563 58.802 58.200 0.066 0.000 0.931 355 S CB 1.520 64.760 63.200 0.066 0.000 1.068 355 S HN 1.477 nan 8.310 nan 0.000 0.480 356 T N 0.851 115.477 114.554 0.119 0.000 3.188 356 T HA 0.543 4.893 4.350 -0.001 0.000 0.250 356 T C 1.035 175.908 174.700 0.288 0.000 1.077 356 T CA 0.376 62.583 62.100 0.178 0.000 0.967 356 T CB -0.793 68.152 68.868 0.127 0.000 1.006 356 T HN 1.798 nan 8.240 nan 0.000 0.552 357 G N 0.954 109.902 108.800 0.248 0.000 2.675 357 G HA2 0.002 3.962 3.960 -0.001 0.000 0.686 357 G HA3 0.002 3.962 3.960 -0.001 0.000 0.686 357 G C -1.263 173.748 174.900 0.185 0.000 1.215 357 G CA -0.611 44.674 45.100 0.309 0.000 0.777 357 G HN 0.457 nan 8.290 nan 0.000 0.638 358 D N 1.213 121.719 120.400 0.177 0.000 2.277 358 D HA 0.534 5.174 4.640 -0.001 0.000 0.249 358 D C -1.087 175.276 176.300 0.106 0.000 1.134 358 D CA -2.132 51.938 54.000 0.117 0.000 0.863 358 D CB 1.548 42.416 40.800 0.113 0.000 1.143 358 D HN 0.064 nan 8.370 nan 0.000 0.458 359 P HA 0.075 nan 4.420 nan 0.000 0.253 359 P C 0.900 178.219 177.300 0.032 0.000 1.260 359 P CA 0.104 63.225 63.100 0.035 0.000 0.800 359 P CB -0.015 31.673 31.700 -0.021 0.000 1.162 360 R N -0.749 119.753 120.500 0.004 0.000 2.211 360 R HA -0.168 4.171 4.340 -0.001 0.000 0.240 360 R C 0.723 176.995 176.300 -0.047 0.000 1.144 360 R CA 1.591 57.702 56.100 0.018 0.000 0.992 360 R CB -1.411 28.836 30.300 -0.088 0.000 0.869 360 R HN 0.236 nan 8.270 nan 0.000 0.462 361 Y N 0.166 120.604 120.300 0.230 0.000 2.457 361 Y HA 0.280 4.830 4.550 -0.001 0.000 0.263 361 Y C 1.284 177.398 175.900 0.357 0.000 1.164 361 Y CA -0.292 57.963 58.100 0.258 0.000 1.274 361 Y CB 0.353 38.937 38.460 0.207 0.000 1.097 361 Y HN 0.161 nan 8.280 nan 0.000 0.523 362 N N -0.039 118.870 118.700 0.348 0.000 2.503 362 N HA -0.008 4.731 4.740 -0.001 0.000 0.210 362 N C 1.937 177.580 175.510 0.220 0.000 1.077 362 N CA 0.315 53.576 53.050 0.352 0.000 0.855 362 N CB -0.153 38.454 38.487 0.199 0.000 1.323 362 N HN 0.361 nan 8.380 nan 0.000 0.452 363 R N 1.688 122.182 120.500 -0.010 0.000 2.103 363 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 363 R C 2.087 178.256 176.300 -0.218 0.000 1.142 363 R CA 1.312 57.208 56.100 -0.340 0.000 0.960 363 R CB -0.872 28.874 30.300 -0.923 0.000 0.858 363 R HN 0.098 nan 8.270 nan 0.000 0.439 364 L N 0.849 121.971 121.223 -0.168 0.000 1.990 364 L HA -0.142 4.197 4.340 -0.001 0.000 0.213 364 L C 2.018 178.736 176.870 -0.253 0.000 1.072 364 L CA 1.837 56.500 54.840 -0.295 0.000 0.755 364 L CB -0.756 40.941 42.059 -0.602 0.000 0.889 364 L HN 0.350 nan 8.230 nan 0.000 0.432 365 W N -0.604 120.802 121.300 0.176 0.000 2.392 365 W HA -0.134 4.526 4.660 -0.001 0.000 0.279 365 W C 2.347 178.953 176.519 0.146 0.000 1.225 365 W CA 1.028 58.472 57.345 0.165 0.000 1.233 365 W CB -1.197 28.363 29.460 0.168 0.000 1.122 365 W HN 0.096 nan 8.180 nan 0.000 0.561 366 T N 1.030 115.757 114.554 0.289 0.000 2.904 366 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 366 T C 1.735 176.517 174.700 0.136 0.000 1.059 366 T CA 1.194 63.436 62.100 0.236 0.000 1.137 366 T CB -0.418 68.587 68.868 0.227 0.000 0.879 366 T HN 0.018 nan 8.240 nan 0.000 0.467 367 L N 0.674 121.959 121.223 0.103 0.000 2.095 367 L HA 0.140 4.480 4.340 -0.001 0.000 0.204 367 L C 2.096 178.922 176.870 -0.073 0.000 1.080 367 L CA 1.524 56.342 54.840 -0.036 0.000 0.759 367 L CB -0.610 41.443 42.059 -0.010 0.000 0.914 367 L HN 0.093 nan 8.230 nan 0.000 0.439 368 M N -0.536 119.085 119.600 0.034 0.000 2.175 368 M HA 0.083 4.563 4.480 -0.001 0.000 0.264 368 M C 1.900 178.262 176.300 0.104 0.000 1.063 368 M CA 1.343 56.687 55.300 0.074 0.000 1.119 368 M CB -1.614 31.118 32.600 0.220 0.000 1.377 368 M HN 0.518 nan 8.290 nan 0.000 0.415 369 G N 0.146 109.076 108.800 0.217 0.000 2.194 369 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 369 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 369 G C 0.082 175.321 174.900 0.565 0.000 0.987 369 G CA 0.252 45.583 45.100 0.385 0.000 0.635 369 G HN 0.484 nan 8.290 nan 0.000 0.520 370 N N 2.544 121.526 118.700 0.469 0.000 2.374 370 N HA 0.424 5.164 4.740 -0.001 0.000 0.241 370 N C -2.106 173.526 175.510 0.203 0.000 1.262 370 N CA -0.255 52.995 53.050 0.333 0.000 0.880 370 N CB 0.612 39.274 38.487 0.292 0.000 1.105 370 N HN 0.261 nan 8.380 nan 0.000 0.438 371 P HA 0.160 nan 4.420 nan 0.000 0.276 371 P C -0.813 176.497 177.300 0.018 0.000 1.235 371 P CA -0.222 62.900 63.100 0.037 0.000 0.772 371 P CB 0.476 32.173 31.700 -0.006 0.000 0.871 372 C N 3.374 122.679 119.300 0.009 0.000 2.455 372 C HA 0.604 5.063 4.460 -0.001 0.000 0.320 372 C C 0.068 175.024 174.990 -0.057 0.000 1.226 372 C CA -0.476 58.517 59.018 -0.042 0.000 1.569 372 C CB 1.549 29.275 27.740 -0.023 0.000 2.200 372 C HN 0.350 nan 8.230 nan 0.000 0.491 373 V N 2.993 122.865 119.914 -0.071 0.000 2.588 373 V HA 0.415 4.534 4.120 -0.001 0.000 0.304 373 V C -0.369 175.683 176.094 -0.070 0.000 1.042 373 V CA -0.423 61.835 62.300 -0.071 0.000 0.877 373 V CB 1.953 33.747 31.823 -0.049 0.000 0.996 373 V HN 0.885 nan 8.190 nan 0.000 0.425 374 N N 3.129 121.784 118.700 -0.075 0.000 2.479 374 N HA 0.527 5.266 4.740 -0.001 0.000 0.285 374 N C -1.105 174.381 175.510 -0.040 0.000 1.075 374 N CA -0.186 52.833 53.050 -0.053 0.000 0.967 374 N CB 1.599 40.058 38.487 -0.046 0.000 1.137 374 N HN 0.417 nan 8.380 nan 0.000 0.472 375 V N 5.320 125.217 119.914 -0.028 0.000 2.376 375 V HA 0.420 4.539 4.120 -0.001 0.000 0.287 375 V C -2.185 173.899 176.094 -0.018 0.000 1.015 375 V CA -1.758 60.529 62.300 -0.022 0.000 0.834 375 V CB 1.512 33.325 31.823 -0.016 0.000 1.001 375 V HN 0.761 nan 8.190 nan 0.000 0.428 376 P HA 0.145 nan 4.420 nan 0.000 0.267 376 P C 0.397 177.683 177.300 -0.023 0.000 1.205 376 P CA 0.375 63.466 63.100 -0.015 0.000 0.765 376 P CB 1.229 32.922 31.700 -0.010 0.000 0.828 377 V N 3.412 123.310 119.914 -0.026 0.000 2.840 377 V HA 0.179 4.299 4.120 -0.001 0.000 0.234 377 V C 0.712 176.785 176.094 -0.034 0.000 1.159 377 V CA 1.034 63.316 62.300 -0.029 0.000 1.194 377 V CB -0.283 31.525 31.823 -0.025 0.000 0.971 377 V HN 0.408 nan 8.190 nan 0.000 0.494 378 L N -1.332 119.868 121.223 -0.039 0.000 2.816 378 L HA 0.702 5.041 4.340 -0.001 0.000 0.262 378 L C -1.650 175.181 176.870 -0.065 0.000 1.106 378 L CA -0.874 53.939 54.840 -0.045 0.000 0.973 378 L CB 1.415 43.454 42.059 -0.035 0.000 1.570 378 L HN 0.061 nan 8.230 nan 0.000 0.379 379 K N 0.193 120.554 120.400 -0.066 0.000 2.482 379 K HA 0.751 5.070 4.320 -0.001 0.000 0.251 379 K C -1.468 175.091 176.600 -0.068 0.000 0.936 379 K CA -0.624 55.611 56.287 -0.088 0.000 0.791 379 K CB 2.946 35.382 32.500 -0.107 0.000 1.213 379 K HN 0.399 nan 8.250 nan 0.000 0.428 380 V N 2.061 121.929 119.914 -0.077 0.000 2.357 380 V HA 0.427 4.546 4.120 -0.001 0.000 0.284 380 V C 0.884 176.932 176.094 -0.077 0.000 1.018 380 V CA -0.136 62.126 62.300 -0.063 0.000 0.841 380 V CB 0.988 32.778 31.823 -0.056 0.000 0.991 380 V HN 1.050 nan 8.190 nan 0.000 0.437 381 G N 3.898 112.664 108.800 -0.057 0.000 2.198 381 G HA2 0.015 3.974 3.960 -0.001 0.000 0.260 381 G HA3 0.015 3.974 3.960 -0.001 0.000 0.260 381 G C 1.156 176.016 174.900 -0.067 0.000 1.025 381 G CA 0.700 45.767 45.100 -0.054 0.000 0.769 381 G HN 2.208 nan 8.290 nan 0.000 0.507 382 G N -2.331 106.430 108.800 -0.064 0.000 2.225 382 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.254 382 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.254 382 G C 0.301 175.141 174.900 -0.101 0.000 0.988 382 G CA 0.504 45.571 45.100 -0.054 0.000 0.625 382 G HN 1.237 nan 8.290 nan 0.000 0.527 383 L N 1.528 122.657 121.223 -0.157 0.000 2.275 383 L HA 0.446 4.785 4.340 -0.001 0.000 0.288 383 L C -1.973 174.777 176.870 -0.200 0.000 1.046 383 L CA -1.882 52.830 54.840 -0.213 0.000 0.805 383 L CB 0.864 42.745 42.059 -0.298 0.000 1.193 383 L HN -0.108 nan 8.230 nan 0.000 0.426 384 P HA 0.181 nan 4.420 nan 0.000 0.269 384 P C -0.584 176.673 177.300 -0.072 0.000 1.209 384 P CA 0.047 63.021 63.100 -0.210 0.000 0.776 384 P CB 0.811 32.322 31.700 -0.316 0.000 0.876 385 I N 1.813 122.356 120.570 -0.045 0.000 2.582 385 I HA 0.554 4.724 4.170 -0.001 0.000 0.292 385 I C 0.619 176.739 176.117 0.006 0.000 1.066 385 I CA -0.176 61.127 61.300 0.005 0.000 1.053 385 I CB 1.699 39.696 38.000 -0.004 0.000 1.241 385 I HN 0.439 nan 8.210 nan 0.000 0.421 386 G N 4.515 113.333 108.800 0.029 0.000 2.730 386 G HA2 0.784 4.743 3.960 -0.001 0.000 0.289 386 G HA3 0.784 4.743 3.960 -0.001 0.000 0.289 386 G C -1.098 173.811 174.900 0.015 0.000 1.341 386 G CA -0.537 44.570 45.100 0.013 0.000 0.932 386 G HN 0.483 nan 8.290 nan 0.000 0.481 387 V N -2.403 117.505 119.914 -0.009 0.000 2.914 387 V HA 0.773 4.893 4.120 -0.001 0.000 0.314 387 V C -0.570 175.498 176.094 -0.044 0.000 1.084 387 V CA -1.074 61.208 62.300 -0.031 0.000 0.963 387 V CB 1.638 33.427 31.823 -0.057 0.000 1.025 387 V HN 0.843 nan 8.190 nan 0.000 0.432 388 Q N 1.849 121.608 119.800 -0.068 0.000 2.347 388 Q HA 0.648 4.988 4.340 -0.001 0.000 0.262 388 Q C -1.506 174.407 176.000 -0.145 0.000 0.980 388 Q CA -0.582 55.163 55.803 -0.097 0.000 0.867 388 Q CB 1.936 30.616 28.738 -0.095 0.000 1.242 388 Q HN 0.810 nan 8.270 nan 0.000 0.453 389 V N 6.551 126.396 119.914 -0.115 0.000 2.383 389 V HA 0.408 4.527 4.120 -0.001 0.000 0.275 389 V C -0.075 175.943 176.094 -0.127 0.000 1.036 389 V CA -0.342 61.895 62.300 -0.105 0.000 0.889 389 V CB 1.006 32.796 31.823 -0.054 0.000 0.985 389 V HN 0.714 nan 8.190 nan 0.000 0.459 390 I N 4.206 124.693 120.570 -0.137 0.000 2.436 390 I HA 0.789 4.958 4.170 -0.001 0.000 0.289 390 I C 0.240 176.421 176.117 0.108 0.000 1.010 390 I CA -0.444 60.795 61.300 -0.103 0.000 1.098 390 I CB 1.909 39.703 38.000 -0.342 0.000 1.266 390 I HN 0.667 nan 8.210 nan 0.000 0.434 391 A N 6.115 128.962 122.820 0.046 0.000 2.309 391 A HA 0.750 5.070 4.320 -0.001 0.000 0.317 391 A C -0.112 177.177 177.584 -0.492 0.000 1.134 391 A CA -0.811 51.219 52.037 -0.012 0.000 0.866 391 A CB 0.989 19.996 19.000 0.012 0.000 1.329 391 A HN 0.711 nan 8.150 nan 0.000 0.477 392 R N -0.649 119.343 120.500 -0.847 0.000 2.734 392 R HA 0.106 4.445 4.340 -0.001 0.000 0.266 392 R C -0.477 175.623 176.300 -0.334 0.000 1.044 392 R CA -0.041 55.472 56.100 -0.978 0.000 1.128 392 R CB 0.142 30.108 30.300 -0.556 0.000 1.010 392 R HN 0.586 nan 8.270 nan 0.000 0.461 393 F N 1.093 120.877 119.950 -0.277 0.000 2.608 393 F HA 0.069 4.596 4.527 0.000 0.000 0.380 393 F C 1.362 177.124 175.800 -0.064 0.000 1.083 393 F CA 1.816 59.766 58.000 -0.084 0.000 1.266 393 F CB 0.320 39.313 39.000 -0.011 0.000 1.076 393 F HN 0.828 nan 8.300 nan 0.000 0.574 394 G N 3.852 112.220 108.800 -0.719 0.000 2.179 394 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 394 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 394 G C 0.395 175.148 174.900 -0.246 0.000 0.977 394 G CA 0.323 45.137 45.100 -0.478 0.000 0.641 394 G HN 0.702 nan 8.290 nan 0.000 0.533 395 N N 0.861 119.445 118.700 -0.193 0.000 2.546 395 N HA 0.410 5.149 4.740 -0.001 0.000 0.286 395 N C 1.018 176.497 175.510 -0.051 0.000 1.259 395 N CA 0.241 53.226 53.050 -0.108 0.000 0.939 395 N CB 0.303 38.742 38.487 -0.080 0.000 1.243 395 N HN 0.342 nan 8.380 nan 0.000 0.511 396 D N 0.293 120.655 120.400 -0.063 0.000 2.123 396 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 396 D C 1.894 178.260 176.300 0.110 0.000 0.992 396 D CA 1.398 55.430 54.000 0.054 0.000 0.833 396 D CB -0.005 40.911 40.800 0.194 0.000 0.954 396 D HN 0.368 nan 8.370 nan 0.000 0.455 397 A N 0.314 123.136 122.820 0.003 0.000 1.892 397 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 397 A C 2.073 179.725 177.584 0.113 0.000 1.188 397 A CA 2.109 54.168 52.037 0.038 0.000 0.631 397 A CB -0.990 17.934 19.000 -0.126 0.000 0.822 397 A HN 0.354 nan 8.150 nan 0.000 0.447 398 H N -0.156 118.905 119.070 -0.015 0.000 2.423 398 H HA 0.114 4.669 4.556 -0.001 0.000 0.297 398 H C 2.153 177.499 175.328 0.030 0.000 1.075 398 H CA 1.463 57.511 56.048 -0.000 0.000 1.342 398 H CB -0.303 29.442 29.762 -0.029 0.000 1.395 398 H HN 0.395 nan 8.280 nan 0.000 0.530 399 A N 0.350 123.161 122.820 -0.016 0.000 1.902 399 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 399 A C 2.513 180.085 177.584 -0.019 0.000 1.181 399 A CA 1.447 53.451 52.037 -0.055 0.000 0.623 399 A CB -0.781 18.213 19.000 -0.009 0.000 0.818 399 A HN 0.460 nan 8.150 nan 0.000 0.443 400 L N -0.957 120.299 121.223 0.055 0.000 2.056 400 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 400 L C 3.108 180.083 176.870 0.175 0.000 1.078 400 L CA 0.968 55.872 54.840 0.108 0.000 0.749 400 L CB -0.553 41.602 42.059 0.161 0.000 0.901 400 L HN 0.431 nan 8.230 nan 0.000 0.433 401 A N -0.382 122.525 122.820 0.144 0.000 1.902 401 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 401 A C 2.354 180.005 177.584 0.112 0.000 1.181 401 A CA 2.365 54.498 52.037 0.160 0.000 0.623 401 A CB -0.879 18.177 19.000 0.093 0.000 0.818 401 A HN 0.377 nan 8.150 nan 0.000 0.443 402 T N 0.085 114.604 114.554 -0.057 0.000 2.821 402 T HA 0.072 4.421 4.350 -0.001 0.000 0.267 402 T C 2.213 177.016 174.700 0.173 0.000 1.046 402 T CA 1.311 63.397 62.100 -0.023 0.000 1.139 402 T CB -0.368 68.359 68.868 -0.235 0.000 0.871 402 T HN 0.581 nan 8.240 nan 0.000 0.454 403 A N 1.127 124.017 122.820 0.117 0.000 1.902 403 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 403 A C 2.098 179.805 177.584 0.206 0.000 1.181 403 A CA 1.275 53.383 52.037 0.119 0.000 0.623 403 A CB -0.996 18.037 19.000 0.055 0.000 0.818 403 A HN 0.636 nan 8.150 nan 0.000 0.443 404 W N 0.221 121.543 121.300 0.037 0.000 2.338 404 W HA -0.214 4.446 4.660 -0.002 0.000 0.304 404 W C 1.929 178.473 176.519 0.042 0.000 1.212 404 W CA 1.361 58.725 57.345 0.032 0.000 1.264 404 W CB -1.111 28.375 29.460 0.043 0.000 1.142 404 W HN 0.445 nan 8.180 nan 0.000 0.512 405 F N 0.761 120.814 119.950 0.171 0.000 2.095 405 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 405 F C 2.356 178.188 175.800 0.054 0.000 1.104 405 F CA 2.316 60.338 58.000 0.036 0.000 1.232 405 F CB -1.012 37.976 39.000 -0.019 0.000 0.987 405 F HN -0.165 nan 8.300 nan 0.000 0.475 406 L N 0.215 121.399 121.223 -0.065 0.000 2.083 406 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 406 L C 2.344 179.116 176.870 -0.163 0.000 1.083 406 L CA 1.797 56.520 54.840 -0.194 0.000 0.752 406 L CB -0.508 41.570 42.059 0.030 0.000 0.899 406 L HN 0.295 nan 8.230 nan 0.000 0.433 407 E N -0.255 119.926 120.200 -0.031 0.000 2.051 407 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 407 E C 1.712 178.293 176.600 -0.032 0.000 0.991 407 E CA 1.506 57.903 56.400 -0.006 0.000 0.799 407 E CB -0.096 29.637 29.700 0.054 0.000 0.748 407 E HN 0.511 nan 8.360 nan 0.000 0.449 408 D N 0.515 120.904 120.400 -0.018 0.000 2.144 408 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 408 D C 1.878 178.080 176.300 -0.164 0.000 0.984 408 D CA 1.226 55.194 54.000 -0.054 0.000 0.834 408 D CB -0.238 40.539 40.800 -0.039 0.000 0.955 408 D HN 0.167 nan 8.370 nan 0.000 0.465 409 A N 0.528 123.148 122.820 -0.333 0.000 1.930 409 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 409 A C 2.360 179.835 177.584 -0.182 0.000 1.175 409 A CA 0.789 52.622 52.037 -0.339 0.000 0.627 409 A CB -0.629 18.020 19.000 -0.585 0.000 0.815 409 A HN 0.200 nan 8.150 nan 0.000 0.443 410 L N -0.985 120.150 121.223 -0.147 0.000 2.109 410 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 410 L C 2.910 179.743 176.870 -0.062 0.000 1.086 410 L CA 0.837 55.625 54.840 -0.087 0.000 0.760 410 L CB -0.408 41.609 42.059 -0.069 0.000 0.910 410 L HN 0.409 nan 8.230 nan 0.000 0.437 411 A N -1.054 121.732 122.820 -0.056 0.000 2.172 411 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 411 A C 0.727 178.289 177.584 -0.036 0.000 1.154 411 A CA 0.497 52.514 52.037 -0.034 0.000 0.701 411 A CB -0.088 18.901 19.000 -0.018 0.000 0.789 411 A HN 0.339 nan 8.150 nan 0.000 0.465 412 K N -1.852 118.516 120.400 -0.054 0.000 3.335 412 K HA -0.134 4.185 4.320 -0.001 0.000 0.271 412 K C 0.027 176.604 176.600 -0.039 0.000 1.105 412 K CA 1.096 57.354 56.287 -0.048 0.000 0.799 412 K CB -2.496 29.984 32.500 -0.033 0.000 1.309 412 K HN 1.452 nan 8.250 nan 0.000 0.469 413 S N 0.000 115.671 115.700 -0.049 0.000 2.498 413 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 413 S CA 0.000 nan 58.200 nan 0.000 1.107 413 S CB 0.000 nan 63.200 nan 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517