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 3no1_1_E DATA FIRST_RESID 19 DATA SEQUENCE GLTITRIETI PXVAXXXXXX XXXXXXXXXR ATIVTRVHTD AGIIGEAYTG DATA SEQUENCE DEHETXFDID RIIHEELAPT LIGQDAXAIE RLWDSGYKVT FDILRDRRLG DATA SEQUENCE LVALAAVNTA IWDAVGKALK XPLWKLWGGY RNELPXIAIG GYYGEPLGSI DATA SEQUENCE ADEXHNYQEL GLAGVKFKVG GLSAAEDAAR ITAAREAAGD DFIICIDANQ DATA SEQUENCE GYKPAVAVDL SRRIADLNIR WFEEPVEWHN DKRSXRDVRY QGSVPVCAGQ DATA SEQUENCE TEFSASGCRD LXETGAIDVC NFDSSWSGGP TAWLRTAAIA TSYDVQXGHH DATA SEQUENCE EEPQVSTHLL ASQPHGTIAE CFHPDRDPFW WNXITNRPKL NNGTLTLSDR DATA SEQUENCE PGLGWDLNWD YIDQYRVS 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 19 G C 0.000 174.893 174.900 -0.012 0.000 0.946 19 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 20 L N 1.477 122.691 121.223 -0.015 0.000 2.488 20 L HA 0.522 4.864 4.340 0.005 0.000 0.250 20 L C 0.470 177.335 176.870 -0.008 0.000 1.280 20 L CA -0.277 54.554 54.840 -0.013 0.000 0.929 20 L CB 0.681 42.726 42.059 -0.024 0.000 1.200 20 L HN 0.518 nan 8.230 nan 0.000 0.495 21 T N 3.730 118.284 114.554 -0.000 0.000 2.871 21 T HA 0.224 4.577 4.350 0.005 0.000 0.296 21 T C 0.616 175.326 174.700 0.017 0.000 0.998 21 T CA 0.459 62.562 62.100 0.006 0.000 1.162 21 T CB 0.055 68.929 68.868 0.009 0.000 0.947 21 T HN 0.335 nan 8.240 nan 0.000 0.536 22 I N 3.862 124.443 120.570 0.019 0.000 2.416 22 I HA 0.126 4.299 4.170 0.005 0.000 0.288 22 I C 1.688 177.833 176.117 0.045 0.000 1.051 22 I CA -0.238 61.083 61.300 0.036 0.000 1.375 22 I CB 1.165 39.183 38.000 0.029 0.000 1.407 22 I HN 0.830 nan 8.210 nan 0.000 0.516 23 T N 2.772 117.367 114.554 0.069 0.000 2.971 23 T HA 0.233 4.586 4.350 0.005 0.000 0.252 23 T C 0.568 175.304 174.700 0.060 0.000 1.022 23 T CA -0.274 61.860 62.100 0.057 0.000 0.980 23 T CB 0.399 69.297 68.868 0.050 0.000 1.044 23 T HN 0.629 nan 8.240 nan 0.000 0.501 24 R N 0.264 120.828 120.500 0.107 0.000 2.644 24 R HA 0.449 4.792 4.340 0.005 0.000 0.257 24 R C -2.249 174.166 176.300 0.192 0.000 1.082 24 R CA -0.722 55.441 56.100 0.106 0.000 0.927 24 R CB 1.250 31.548 30.300 -0.003 0.000 1.258 24 R HN 0.100 nan 8.270 nan 0.000 0.459 25 I N 3.204 123.880 120.570 0.176 0.000 2.355 25 I HA 0.344 4.517 4.170 0.005 0.000 0.288 25 I C -0.087 176.198 176.117 0.280 0.000 0.999 25 I CA -0.335 61.082 61.300 0.194 0.000 1.163 25 I CB 1.392 39.458 38.000 0.110 0.000 1.316 25 I HN 0.674 nan 8.210 nan 0.000 0.454 26 E N 4.165 124.546 120.200 0.300 0.000 2.212 26 E HA 0.544 4.897 4.350 0.005 0.000 0.268 26 E C -1.215 175.563 176.600 0.296 0.000 0.902 26 E CA -0.392 56.201 56.400 0.322 0.000 0.779 26 E CB 2.159 32.058 29.700 0.331 0.000 1.172 26 E HN 0.536 nan 8.360 nan 0.000 0.409 27 T N 4.146 118.902 114.554 0.338 0.000 2.861 27 T HA 0.529 4.882 4.350 0.005 0.000 0.287 27 T C -0.863 173.982 174.700 0.242 0.000 1.003 27 T CA -0.603 61.669 62.100 0.287 0.000 0.977 27 T CB 0.588 69.699 68.868 0.404 0.000 0.996 27 T HN 0.452 nan 8.240 nan 0.000 0.448 28 I N 7.448 128.134 120.570 0.194 0.000 2.623 28 I HA 0.314 4.487 4.170 0.005 0.000 0.275 28 I C -2.104 174.091 176.117 0.130 0.000 1.108 28 I CA -2.032 59.372 61.300 0.173 0.000 1.120 28 I CB 1.808 39.914 38.000 0.177 0.000 1.249 28 I HN 0.443 nan 8.210 nan 0.000 0.500 49 A N 2.008 124.855 122.820 0.045 0.000 2.413 49 A HA 0.911 5.234 4.320 0.005 0.000 0.307 49 A C -0.906 176.735 177.584 0.095 0.000 1.087 49 A CA -0.330 51.778 52.037 0.119 0.000 0.750 49 A CB 2.301 21.242 19.000 -0.099 0.000 1.296 49 A HN 0.665 nan 8.150 nan 0.000 0.423 50 T N 0.017 114.522 114.554 -0.082 0.000 2.769 50 T HA 0.582 4.935 4.350 0.005 0.000 0.306 50 T C -1.817 172.787 174.700 -0.160 0.000 1.400 50 T CA -0.315 61.640 62.100 -0.241 0.000 1.007 50 T CB 0.754 69.208 68.868 -0.689 0.000 1.392 50 T HN 0.571 nan 8.240 nan 0.000 0.500 51 I N 2.480 123.000 120.570 -0.084 0.000 2.418 51 I HA 0.470 4.642 4.170 0.005 0.000 0.287 51 I C -0.513 175.621 176.117 0.028 0.000 1.008 51 I CA -1.009 60.284 61.300 -0.012 0.000 1.104 51 I CB 2.082 40.095 38.000 0.022 0.000 1.264 51 I HN 0.299 nan 8.210 nan 0.000 0.438 52 V N 5.640 125.578 119.914 0.039 0.000 2.385 52 V HA 0.292 4.415 4.120 0.005 0.000 0.269 52 V C 0.288 176.455 176.094 0.121 0.000 1.043 52 V CA -0.109 62.241 62.300 0.082 0.000 0.906 52 V CB 1.274 33.114 31.823 0.029 0.000 0.995 52 V HN 0.715 nan 8.190 nan 0.000 0.467 53 T N 6.505 121.133 114.554 0.123 0.000 2.859 53 T HA 0.639 4.992 4.350 0.005 0.000 0.281 53 T C -0.236 174.544 174.700 0.133 0.000 1.005 53 T CA -0.665 61.508 62.100 0.122 0.000 1.025 53 T CB 1.057 69.977 68.868 0.087 0.000 0.977 53 T HN 0.610 nan 8.240 nan 0.000 0.458 54 R N 1.560 122.146 120.500 0.143 0.000 2.514 54 R HA 0.548 4.891 4.340 0.005 0.000 0.296 54 R C -1.479 174.866 176.300 0.075 0.000 1.012 54 R CA -0.765 55.395 56.100 0.099 0.000 0.897 54 R CB 1.961 32.337 30.300 0.127 0.000 1.184 54 R HN 0.352 nan 8.270 nan 0.000 0.440 55 V N 4.343 124.263 119.914 0.010 0.000 2.318 55 V HA 0.192 4.315 4.120 0.005 0.000 0.271 55 V C 0.242 176.316 176.094 -0.034 0.000 1.030 55 V CA -0.641 61.679 62.300 0.035 0.000 0.844 55 V CB 0.637 32.479 31.823 0.032 0.000 1.015 55 V HN 0.658 nan 8.190 nan 0.000 0.460 56 H N 3.298 122.399 119.070 0.052 0.000 2.610 56 H HA 0.412 4.971 4.556 0.005 0.000 0.336 56 H C 0.497 175.840 175.328 0.025 0.000 1.087 56 H CA 0.108 56.180 56.048 0.039 0.000 1.405 56 H CB 1.867 31.652 29.762 0.037 0.000 1.460 56 H HN 0.729 nan 8.280 nan 0.000 0.538 57 T N -1.421 113.194 114.554 0.103 0.000 2.927 57 T HA 0.044 4.397 4.350 0.005 0.000 0.286 57 T C 0.932 175.667 174.700 0.058 0.000 1.040 57 T CA -0.923 61.213 62.100 0.061 0.000 1.010 57 T CB 1.561 70.443 68.868 0.023 0.000 1.177 57 T HN 0.602 nan 8.240 nan 0.000 0.546 58 D N -0.437 119.984 120.400 0.036 0.000 2.328 58 D HA 0.219 4.862 4.640 0.005 0.000 0.226 58 D C 0.923 177.235 176.300 0.020 0.000 1.066 58 D CA -0.220 53.796 54.000 0.028 0.000 0.861 58 D CB -0.252 40.559 40.800 0.018 0.000 0.912 58 D HN 0.647 nan 8.370 nan 0.000 0.521 59 A N 0.266 123.097 122.820 0.019 0.000 3.516 59 A HA 0.638 4.961 4.320 0.005 0.000 0.164 59 A C 1.469 179.063 177.584 0.016 0.000 1.887 59 A CA 0.033 52.076 52.037 0.011 0.000 0.978 59 A CB -0.198 18.804 19.000 0.003 0.000 1.863 59 A HN 0.162 nan 8.150 nan 0.000 0.697 60 G N -0.671 108.135 108.800 0.010 0.000 3.651 60 G HA2 0.470 4.432 3.960 0.005 0.000 0.279 60 G HA3 0.470 4.432 3.960 0.005 0.000 0.279 60 G C -0.078 174.827 174.900 0.009 0.000 1.024 60 G CA -0.058 45.050 45.100 0.013 0.000 0.813 60 G HN 0.364 nan 8.290 nan 0.000 0.518 61 I N 1.499 122.072 120.570 0.004 0.000 2.437 61 I HA 0.412 4.585 4.170 0.005 0.000 0.298 61 I C -0.712 175.388 176.117 -0.029 0.000 0.984 61 I CA -0.932 60.361 61.300 -0.011 0.000 1.214 61 I CB 2.114 40.104 38.000 -0.016 0.000 1.365 61 I HN -0.157 nan 8.210 nan 0.000 0.469 62 I N 4.614 125.151 120.570 -0.055 0.000 2.439 62 I HA 0.300 4.472 4.170 0.005 0.000 0.283 62 I C 0.550 176.621 176.117 -0.077 0.000 1.023 62 I CA -0.362 60.855 61.300 -0.138 0.000 1.100 62 I CB 1.081 38.952 38.000 -0.216 0.000 1.238 62 I HN 0.588 nan 8.210 nan 0.000 0.445 63 G N 5.861 114.623 108.800 -0.062 0.000 2.406 63 G HA2 0.464 4.427 3.960 0.005 0.000 0.251 63 G HA3 0.464 4.427 3.960 0.005 0.000 0.251 63 G C -0.247 174.664 174.900 0.019 0.000 1.271 63 G CA -0.124 44.972 45.100 -0.008 0.000 0.859 63 G HN 0.762 nan 8.290 nan 0.000 0.540 64 E N 0.538 120.776 120.200 0.063 0.000 2.372 64 E HA 0.716 5.069 4.350 0.005 0.000 0.279 64 E C -0.948 175.729 176.600 0.127 0.000 0.946 64 E CA -1.077 55.390 56.400 0.110 0.000 0.769 64 E CB 1.997 31.792 29.700 0.159 0.000 1.230 64 E HN 1.200 nan 8.360 nan 0.000 0.442 65 A N 1.131 124.034 122.820 0.137 0.000 2.522 65 A HA 0.509 4.832 4.320 0.005 0.000 0.294 65 A C -2.189 175.473 177.584 0.130 0.000 1.001 65 A CA -0.699 51.409 52.037 0.118 0.000 0.642 65 A CB 0.553 19.600 19.000 0.078 0.000 1.326 65 A HN 0.872 nan 8.150 nan 0.000 0.435 66 Y N -0.816 119.494 120.300 0.017 0.000 2.446 66 Y HA 0.910 5.463 4.550 0.004 0.000 0.345 66 Y C -0.102 175.769 175.900 -0.048 0.000 0.984 66 Y CA -0.331 57.733 58.100 -0.061 0.000 1.058 66 Y CB 1.909 40.264 38.460 -0.175 0.000 1.220 66 Y HN 1.171 nan 8.280 nan 0.000 0.455 67 T N 1.816 116.419 114.554 0.081 0.000 2.883 67 T HA 0.679 5.032 4.350 0.005 0.000 0.301 67 T C -0.067 174.661 174.700 0.047 0.000 1.158 67 T CA 0.188 62.303 62.100 0.025 0.000 1.007 67 T CB 0.829 69.716 68.868 0.032 0.000 1.186 67 T HN 2.130 nan 8.240 nan 0.000 0.499 68 G N 2.432 111.251 108.800 0.030 0.000 2.880 68 G HA2 -0.058 3.904 3.960 0.005 0.000 0.617 68 G HA3 -0.058 3.904 3.960 0.005 0.000 0.617 68 G C -0.354 174.554 174.900 0.014 0.000 1.493 68 G CA 0.344 45.455 45.100 0.019 0.000 0.916 68 G HN 1.095 nan 8.290 nan 0.000 0.553 69 D N -0.233 120.168 120.400 0.002 0.000 2.940 69 D HA 0.263 4.905 4.640 0.005 0.000 0.366 69 D C 0.082 176.402 176.300 0.034 0.000 1.446 69 D CA -0.288 53.724 54.000 0.021 0.000 0.780 69 D CB 0.027 40.841 40.800 0.023 0.000 1.206 69 D HN 0.351 nan 8.370 nan 0.000 0.454 70 E N 0.408 120.640 120.200 0.053 0.000 2.257 70 E HA 0.090 4.443 4.350 0.005 0.000 0.278 70 E C 0.431 177.091 176.600 0.100 0.000 1.049 70 E CA -0.003 56.452 56.400 0.092 0.000 0.876 70 E CB 1.261 31.022 29.700 0.100 0.000 1.035 70 E HN 0.542 nan 8.360 nan 0.000 0.419 71 H N 2.501 121.565 119.070 -0.010 0.000 2.368 71 H HA 0.076 4.635 4.556 0.005 0.000 0.311 71 H C 0.738 176.034 175.328 -0.052 0.000 1.042 71 H CA -0.001 56.024 56.048 -0.038 0.000 1.377 71 H CB 0.850 30.607 29.762 -0.009 0.000 1.473 71 H HN 0.265 nan 8.280 nan 0.000 0.593 72 E N 1.066 121.254 120.200 -0.020 0.000 2.427 72 E HA -0.018 4.335 4.350 0.005 0.000 0.196 72 E C 0.784 177.376 176.600 -0.012 0.000 1.028 72 E CA 0.565 56.919 56.400 -0.076 0.000 0.864 72 E CB 0.278 29.955 29.700 -0.038 0.000 0.813 72 E HN 0.514 nan 8.360 nan 0.000 0.514 76 D N 1.572 122.080 120.400 0.181 0.000 2.117 76 D HA -0.046 4.597 4.640 0.005 0.000 0.197 76 D C 2.265 178.616 176.300 0.085 0.000 0.987 76 D CA 1.709 55.779 54.000 0.117 0.000 0.829 76 D CB 0.087 40.935 40.800 0.080 0.000 0.961 76 D HN 0.264 nan 8.370 nan 0.000 0.460 77 I N 0.983 121.592 120.570 0.065 0.000 2.202 77 I HA -0.242 3.930 4.170 0.005 0.000 0.242 77 I C 2.219 178.371 176.117 0.058 0.000 1.091 77 I CA 1.020 62.348 61.300 0.047 0.000 1.368 77 I CB -0.165 37.858 38.000 0.039 0.000 1.058 77 I HN -0.127 nan 8.210 nan 0.000 0.410 78 D N 0.824 121.285 120.400 0.101 0.000 2.133 78 D HA -0.264 4.379 4.640 0.005 0.000 0.195 78 D C 2.307 178.724 176.300 0.196 0.000 0.997 78 D CA 1.394 55.491 54.000 0.162 0.000 0.840 78 D CB -0.012 40.949 40.800 0.269 0.000 0.947 78 D HN 0.084 nan 8.370 nan 0.000 0.452 79 R N -0.405 120.200 120.500 0.175 0.000 2.073 79 R HA -0.141 4.202 4.340 0.005 0.000 0.234 79 R C 2.148 178.502 176.300 0.091 0.000 1.134 79 R CA 1.265 57.455 56.100 0.150 0.000 0.952 79 R CB -0.320 30.048 30.300 0.113 0.000 0.850 79 R HN 0.182 nan 8.270 nan 0.000 0.433 80 I N 1.141 121.736 120.570 0.043 0.000 2.163 80 I HA -0.304 3.869 4.170 0.005 0.000 0.243 80 I C 2.212 178.309 176.117 -0.033 0.000 1.085 80 I CA 1.417 62.715 61.300 -0.003 0.000 1.347 80 I CB -0.354 37.632 38.000 -0.024 0.000 1.044 80 I HN 0.240 nan 8.210 nan 0.000 0.408 81 I N -0.431 120.098 120.570 -0.070 0.000 2.118 81 I HA -0.379 3.794 4.170 0.005 0.000 0.241 81 I C 2.542 178.530 176.117 -0.216 0.000 1.070 81 I CA 1.608 62.802 61.300 -0.177 0.000 1.327 81 I CB -0.712 37.115 38.000 -0.287 0.000 1.034 81 I HN 0.360 nan 8.210 nan 0.000 0.405 82 H N 0.211 119.302 119.070 0.035 0.000 2.403 82 H HA -0.004 4.554 4.556 0.005 0.000 0.298 82 H C 2.036 177.374 175.328 0.018 0.000 1.059 82 H CA 1.092 57.159 56.048 0.032 0.000 1.363 82 H CB -0.011 29.776 29.762 0.042 0.000 1.410 82 H HN 0.458 nan 8.280 nan 0.000 0.528 83 E N 0.339 120.612 120.200 0.121 0.000 2.170 83 E HA -0.064 4.289 4.350 0.005 0.000 0.191 83 E C 1.615 178.227 176.600 0.021 0.000 0.981 83 E CA 0.578 57.017 56.400 0.065 0.000 0.830 83 E CB 0.380 30.112 29.700 0.053 0.000 0.775 83 E HN 0.589 nan 8.360 nan 0.000 0.470 84 E N -0.039 120.158 120.200 -0.004 0.000 2.256 84 E HA 0.068 4.420 4.350 0.005 0.000 0.198 84 E C 2.125 178.694 176.600 -0.051 0.000 0.908 84 E CA 0.073 56.451 56.400 -0.036 0.000 0.915 84 E CB 0.270 29.934 29.700 -0.061 0.000 0.890 84 E HN 0.108 nan 8.360 nan 0.000 0.484 85 L N 1.154 122.342 121.223 -0.058 0.000 2.102 85 L HA 0.049 4.392 4.340 0.005 0.000 0.202 85 L C 2.669 179.518 176.870 -0.036 0.000 1.076 85 L CA 0.818 55.620 54.840 -0.063 0.000 0.761 85 L CB -0.424 41.589 42.059 -0.077 0.000 0.921 85 L HN 0.098 nan 8.230 nan 0.000 0.444 86 A N 0.894 123.702 122.820 -0.020 0.000 1.903 86 A HA -0.172 4.151 4.320 0.005 0.000 0.219 86 A C -0.106 177.488 177.584 0.018 0.000 1.191 86 A CA 2.013 54.059 52.037 0.014 0.000 0.638 86 A CB -1.896 17.143 19.000 0.065 0.000 0.823 86 A HN 0.273 nan 8.150 nan 0.000 0.451 87 P HA -0.114 nan 4.420 nan 0.000 0.220 87 P C 1.536 178.836 177.300 -0.001 0.000 1.148 87 P CA 1.887 64.993 63.100 0.009 0.000 0.803 87 P CB -0.233 31.470 31.700 0.005 0.000 0.782 88 T N -4.553 109.995 114.554 -0.011 0.000 3.088 88 T HA 0.100 4.453 4.350 0.005 0.000 0.259 88 T C 1.509 176.205 174.700 -0.007 0.000 1.122 88 T CA 0.577 62.667 62.100 -0.016 0.000 1.095 88 T CB -0.738 68.109 68.868 -0.035 0.000 0.930 88 T HN 0.026 nan 8.240 nan 0.000 0.508 89 L N 0.085 121.307 121.223 -0.001 0.000 2.349 89 L HA 0.372 4.715 4.340 0.005 0.000 0.200 89 L C 0.571 177.450 176.870 0.015 0.000 1.064 89 L CA -0.344 54.500 54.840 0.006 0.000 0.821 89 L CB -0.134 41.930 42.059 0.008 0.000 1.027 89 L HN 0.151 nan 8.230 nan 0.000 0.476 90 I N 2.422 123.005 120.570 0.022 0.000 2.943 90 I HA -0.051 4.122 4.170 0.005 0.000 0.296 90 I C 1.399 177.527 176.117 0.018 0.000 1.220 90 I CA 1.339 62.655 61.300 0.026 0.000 1.409 90 I CB -1.187 36.831 38.000 0.029 0.000 1.374 90 I HN 0.547 nan 8.210 nan 0.000 0.545 91 G N 4.676 113.487 108.800 0.019 0.000 2.141 91 G HA2 -0.186 3.777 3.960 0.005 0.000 0.242 91 G HA3 -0.186 3.777 3.960 0.005 0.000 0.242 91 G C 0.232 175.138 174.900 0.009 0.000 0.982 91 G CA -0.354 44.754 45.100 0.013 0.000 0.662 91 G HN 0.562 nan 8.290 nan 0.000 0.527 92 Q N 0.083 119.888 119.800 0.008 0.000 2.241 92 Q HA 0.474 4.816 4.340 0.005 0.000 0.262 92 Q C -0.725 175.273 176.000 -0.003 0.000 1.014 92 Q CA -0.755 55.049 55.803 0.002 0.000 0.885 92 Q CB 1.332 30.071 28.738 0.001 0.000 1.311 92 Q HN 0.249 nan 8.270 nan 0.000 0.461 93 D N 0.694 121.089 120.400 -0.009 0.000 2.352 93 D HA 0.337 4.980 4.640 0.005 0.000 0.245 93 D C -0.364 175.916 176.300 -0.034 0.000 1.224 93 D CA -0.038 53.952 54.000 -0.017 0.000 0.879 93 D CB 0.416 41.206 40.800 -0.016 0.000 1.057 93 D HN 0.543 nan 8.370 nan 0.000 0.491 97 I N 0.499 120.984 120.570 -0.141 0.000 2.194 97 I HA -0.219 3.954 4.170 0.005 0.000 0.246 97 I C 2.342 178.467 176.117 0.014 0.000 1.093 97 I CA 1.675 62.879 61.300 -0.160 0.000 1.355 97 I CB 0.034 37.784 38.000 -0.417 0.000 1.046 97 I HN 0.553 nan 8.210 nan 0.000 0.413 98 E N 0.338 120.555 120.200 0.029 0.000 2.110 98 E HA -0.183 4.170 4.350 0.005 0.000 0.193 98 E C 2.353 179.033 176.600 0.133 0.000 0.988 98 E CA 0.880 57.332 56.400 0.088 0.000 0.804 98 E CB -0.322 29.409 29.700 0.050 0.000 0.745 98 E HN 0.446 nan 8.360 nan 0.000 0.458 99 R N 0.329 120.876 120.500 0.079 0.000 2.062 99 R HA -0.035 4.307 4.340 0.005 0.000 0.231 99 R C 2.610 178.962 176.300 0.086 0.000 1.136 99 R CA 0.839 56.983 56.100 0.073 0.000 0.948 99 R CB -0.414 29.908 30.300 0.037 0.000 0.845 99 R HN 0.193 nan 8.270 nan 0.000 0.430 100 L N -1.478 119.790 121.223 0.075 0.000 2.056 100 L HA -0.185 4.158 4.340 0.005 0.000 0.207 100 L C 2.337 179.277 176.870 0.116 0.000 1.078 100 L CA 1.158 56.038 54.840 0.065 0.000 0.749 100 L CB -0.579 41.499 42.059 0.032 0.000 0.901 100 L HN 0.315 nan 8.230 nan 0.000 0.433 101 W N 1.642 122.942 121.300 0.001 0.000 2.358 101 W HA -0.239 4.424 4.660 0.005 0.000 0.303 101 W C 2.263 178.813 176.519 0.052 0.000 1.208 101 W CA 1.939 59.307 57.345 0.038 0.000 1.274 101 W CB -0.054 29.437 29.460 0.052 0.000 1.138 101 W HN 0.217 nan 8.180 nan 0.000 0.515 102 D N -0.582 120.018 120.400 0.333 0.000 2.104 102 D HA -0.235 4.408 4.640 0.005 0.000 0.194 102 D C 2.366 178.697 176.300 0.052 0.000 0.994 102 D CA 2.542 56.672 54.000 0.216 0.000 0.830 102 D CB -0.272 40.642 40.800 0.190 0.000 0.959 102 D HN 0.160 nan 8.370 nan 0.000 0.452 103 S N -1.184 114.528 115.700 0.019 0.000 2.406 103 S HA 0.016 4.488 4.470 0.005 0.000 0.228 103 S C 2.250 176.774 174.600 -0.127 0.000 1.020 103 S CA 0.830 59.007 58.200 -0.039 0.000 0.965 103 S CB -0.646 62.544 63.200 -0.018 0.000 0.798 103 S HN 0.300 nan 8.310 nan 0.000 0.488 104 G N 0.045 108.751 108.800 -0.157 0.000 2.421 104 G HA2 -0.149 3.813 3.960 0.005 0.000 0.217 104 G HA3 -0.149 3.813 3.960 0.005 0.000 0.217 104 G C 1.178 175.854 174.900 -0.373 0.000 1.143 104 G CA 0.549 45.507 45.100 -0.238 0.000 0.784 104 G HN 0.518 nan 8.290 nan 0.000 0.541 105 Y N 2.727 122.640 120.300 -0.644 0.000 2.283 105 Y HA -0.254 4.299 4.550 0.006 0.000 0.285 105 Y C 2.722 178.145 175.900 -0.795 0.000 1.176 105 Y CA 1.851 59.489 58.100 -0.771 0.000 1.229 105 Y CB -0.011 37.995 38.460 -0.758 0.000 0.975 105 Y HN 0.387 nan 8.280 nan 0.000 0.537 106 K N -0.219 119.651 120.400 -0.884 0.000 2.442 106 K HA -0.087 4.236 4.320 0.005 0.000 0.198 106 K C 1.618 177.681 176.600 -0.896 0.000 1.044 106 K CA 1.472 56.922 56.287 -1.396 0.000 0.948 106 K CB -0.971 31.055 32.500 -0.790 0.000 0.762 106 K HN 0.370 nan 8.250 nan 0.000 0.472 107 V N 0.017 119.584 119.914 -0.579 0.000 2.913 107 V HA -0.148 3.975 4.120 0.005 0.000 0.260 107 V C 2.212 178.103 176.094 -0.337 0.000 1.098 107 V CA 1.724 63.811 62.300 -0.355 0.000 1.121 107 V CB -1.139 30.532 31.823 -0.253 0.000 0.714 107 V HN 0.496 nan 8.190 nan 0.000 0.487 108 T N -3.988 110.269 114.554 -0.495 0.000 3.100 108 T HA 0.109 4.462 4.350 0.005 0.000 0.253 108 T C 1.453 176.094 174.700 -0.099 0.000 1.118 108 T CA 0.402 62.291 62.100 -0.351 0.000 1.058 108 T CB -0.448 68.112 68.868 -0.512 0.000 0.953 108 T HN 0.355 nan 8.240 nan 0.000 0.515 109 F N 2.043 121.808 119.950 -0.308 0.000 2.325 109 F HA 0.239 4.770 4.527 0.007 0.000 0.299 109 F C 1.279 176.985 175.800 -0.156 0.000 1.090 109 F CA -0.829 57.042 58.000 -0.215 0.000 1.392 109 F CB -1.062 37.837 39.000 -0.169 0.000 1.053 109 F HN 0.220 nan 8.300 nan 0.000 0.521 110 D N 1.622 122.045 120.400 0.039 0.000 2.536 110 D HA -0.134 4.508 4.640 0.005 0.000 0.260 110 D C 1.146 177.426 176.300 -0.034 0.000 1.270 110 D CA 0.359 54.355 54.000 -0.008 0.000 0.934 110 D CB 0.188 40.965 40.800 -0.038 0.000 1.129 110 D HN 0.260 nan 8.370 nan 0.000 0.533 111 I N 4.106 124.659 120.570 -0.029 0.000 3.646 111 I HA -0.054 4.119 4.170 0.005 0.000 0.301 111 I C 1.173 177.266 176.117 -0.039 0.000 1.276 111 I CA 0.078 61.351 61.300 -0.045 0.000 1.254 111 I CB 0.253 38.228 38.000 -0.042 0.000 1.020 111 I HN 0.420 nan 8.210 nan 0.000 0.473 112 L N 1.344 122.547 121.223 -0.033 0.000 2.640 112 L HA 0.220 4.563 4.340 0.005 0.000 0.230 112 L C 0.702 177.553 176.870 -0.030 0.000 1.123 112 L CA -0.077 54.747 54.840 -0.027 0.000 0.900 112 L CB -0.185 41.863 42.059 -0.018 0.000 1.146 112 L HN 0.251 nan 8.230 nan 0.000 0.484 113 R N -1.708 118.765 120.500 -0.045 0.000 2.836 113 R HA 0.342 4.685 4.340 0.005 0.000 0.269 113 R C -1.030 175.224 176.300 -0.076 0.000 1.010 113 R CA -0.942 55.129 56.100 -0.047 0.000 0.930 113 R CB 1.124 31.399 30.300 -0.040 0.000 1.218 113 R HN -0.262 nan 8.270 nan 0.000 0.473 114 D N 1.013 121.371 120.400 -0.070 0.000 2.487 114 D HA -0.031 4.612 4.640 0.005 0.000 0.243 114 D C 0.701 176.895 176.300 -0.177 0.000 1.154 114 D CA 0.331 54.269 54.000 -0.103 0.000 0.876 114 D CB 0.943 41.710 40.800 -0.055 0.000 1.161 114 D HN 0.583 nan 8.370 nan 0.000 0.478 115 R N 2.999 123.307 120.500 -0.320 0.000 2.193 115 R HA -0.094 4.249 4.340 0.005 0.000 0.229 115 R C 1.762 177.841 176.300 -0.369 0.000 1.110 115 R CA 0.676 56.517 56.100 -0.431 0.000 0.988 115 R CB 0.225 30.062 30.300 -0.772 0.000 0.871 115 R HN 0.370 nan 8.270 nan 0.000 0.458 116 R N 0.189 120.505 120.500 -0.306 0.000 2.120 116 R HA -0.091 4.252 4.340 0.005 0.000 0.234 116 R C 2.043 178.307 176.300 -0.059 0.000 1.123 116 R CA 0.691 56.681 56.100 -0.182 0.000 0.975 116 R CB -0.473 29.721 30.300 -0.176 0.000 0.866 116 R HN 0.208 nan 8.270 nan 0.000 0.446 117 L N -0.361 120.831 121.223 -0.052 0.000 1.989 117 L HA -0.100 4.243 4.340 0.005 0.000 0.211 117 L C 2.420 179.272 176.870 -0.030 0.000 1.071 117 L CA 2.272 57.106 54.840 -0.011 0.000 0.749 117 L CB -1.915 40.133 42.059 -0.017 0.000 0.890 117 L HN 0.249 nan 8.230 nan 0.000 0.431 118 G N -0.841 107.909 108.800 -0.083 0.000 2.422 118 G HA2 -0.184 3.779 3.960 0.005 0.000 0.218 118 G HA3 -0.184 3.779 3.960 0.005 0.000 0.218 118 G C 1.823 176.670 174.900 -0.090 0.000 1.146 118 G CA 0.457 45.491 45.100 -0.111 0.000 0.769 118 G HN 0.315 nan 8.290 nan 0.000 0.547 119 L N 0.186 121.369 121.223 -0.066 0.000 2.093 119 L HA -0.040 4.303 4.340 0.005 0.000 0.208 119 L C 2.944 179.865 176.870 0.084 0.000 1.085 119 L CA 0.317 55.165 54.840 0.014 0.000 0.755 119 L CB -0.299 41.779 42.059 0.031 0.000 0.904 119 L HN 0.082 nan 8.230 nan 0.000 0.435 120 V N -0.105 119.869 119.914 0.099 0.000 2.427 120 V HA -0.245 3.878 4.120 0.005 0.000 0.248 120 V C 2.714 178.863 176.094 0.092 0.000 1.051 120 V CA 1.674 64.064 62.300 0.151 0.000 1.048 120 V CB -0.835 31.101 31.823 0.189 0.000 0.666 120 V HN 0.460 nan 8.190 nan 0.000 0.456 121 A N -0.028 122.817 122.820 0.042 0.000 1.877 121 A HA -0.195 4.128 4.320 0.005 0.000 0.216 121 A C 2.166 179.755 177.584 0.009 0.000 1.186 121 A CA 2.051 54.093 52.037 0.009 0.000 0.620 121 A CB -0.601 18.382 19.000 -0.028 0.000 0.822 121 A HN 0.441 nan 8.150 nan 0.000 0.443 122 L N -0.275 120.946 121.223 -0.005 0.000 2.083 122 L HA -0.069 4.273 4.340 0.005 0.000 0.209 122 L C 2.656 179.593 176.870 0.111 0.000 1.083 122 L CA 2.108 56.944 54.840 -0.006 0.000 0.752 122 L CB -0.673 41.334 42.059 -0.087 0.000 0.899 122 L HN 0.351 nan 8.230 nan 0.000 0.433 123 A N -0.656 122.254 122.820 0.150 0.000 1.898 123 A HA -0.066 4.257 4.320 0.005 0.000 0.216 123 A C 2.456 180.139 177.584 0.165 0.000 1.181 123 A CA 1.620 53.777 52.037 0.201 0.000 0.620 123 A CB -1.100 18.013 19.000 0.188 0.000 0.819 123 A HN 0.545 nan 8.150 nan 0.000 0.442 124 A N -0.573 122.317 122.820 0.116 0.000 1.883 124 A HA -0.031 4.291 4.320 0.005 0.000 0.217 124 A C 2.232 179.875 177.584 0.099 0.000 1.186 124 A CA 1.937 54.030 52.037 0.094 0.000 0.624 124 A CB -0.892 18.145 19.000 0.063 0.000 0.822 124 A HN 0.395 nan 8.150 nan 0.000 0.444 125 V N 0.472 120.436 119.914 0.084 0.000 2.379 125 V HA -0.198 3.925 4.120 0.005 0.000 0.245 125 V C 2.393 178.562 176.094 0.125 0.000 1.044 125 V CA 2.143 64.489 62.300 0.076 0.000 1.036 125 V CB -1.042 30.800 31.823 0.032 0.000 0.664 125 V HN 0.730 nan 8.190 nan 0.000 0.453 126 N N 0.467 119.282 118.700 0.192 0.000 2.084 126 N HA -0.175 4.568 4.740 0.005 0.000 0.190 126 N C 1.789 177.517 175.510 0.363 0.000 1.030 126 N CA 2.250 55.476 53.050 0.292 0.000 0.849 126 N CB -0.316 38.448 38.487 0.460 0.000 1.012 126 N HN 0.449 nan 8.380 nan 0.000 0.423 127 T N -0.300 114.453 114.554 0.331 0.000 2.746 127 T HA -0.066 4.287 4.350 0.005 0.000 0.267 127 T C 1.857 176.715 174.700 0.264 0.000 1.039 127 T CA 1.347 63.650 62.100 0.337 0.000 1.142 127 T CB -0.622 68.371 68.868 0.208 0.000 0.866 127 T HN 0.423 nan 8.240 nan 0.000 0.444 128 A N 1.056 123.980 122.820 0.174 0.000 1.930 128 A HA 0.025 4.348 4.320 0.005 0.000 0.217 128 A C 2.295 179.939 177.584 0.100 0.000 1.175 128 A CA 1.029 53.139 52.037 0.120 0.000 0.627 128 A CB -0.726 18.329 19.000 0.092 0.000 0.815 128 A HN 0.517 nan 8.150 nan 0.000 0.443 129 I N -2.540 118.083 120.570 0.088 0.000 2.179 129 I HA -0.292 3.880 4.170 0.005 0.000 0.242 129 I C 2.460 178.577 176.117 0.001 0.000 1.088 129 I CA 1.341 62.641 61.300 -0.001 0.000 1.357 129 I CB -0.382 37.575 38.000 -0.073 0.000 1.051 129 I HN 0.537 nan 8.210 nan 0.000 0.409 130 W N 1.373 122.726 121.300 0.089 0.000 2.342 130 W HA -0.270 4.393 4.660 0.004 0.000 0.297 130 W C 2.305 178.786 176.519 -0.064 0.000 1.213 130 W CA 1.523 58.912 57.345 0.072 0.000 1.251 130 W CB -0.302 29.309 29.460 0.252 0.000 1.136 130 W HN 0.214 nan 8.180 nan 0.000 0.526 131 D N -0.417 120.088 120.400 0.175 0.000 2.178 131 D HA -0.161 4.482 4.640 0.005 0.000 0.202 131 D C 2.119 178.412 176.300 -0.011 0.000 0.974 131 D CA 1.755 55.763 54.000 0.013 0.000 0.841 131 D CB -0.224 40.587 40.800 0.018 0.000 0.953 131 D HN 0.019 nan 8.370 nan 0.000 0.478 132 A N -0.291 122.534 122.820 0.009 0.000 1.897 132 A HA -0.030 4.293 4.320 0.005 0.000 0.215 132 A C 2.426 179.991 177.584 -0.032 0.000 1.181 132 A CA 1.236 53.262 52.037 -0.019 0.000 0.620 132 A CB -0.653 18.335 19.000 -0.020 0.000 0.821 132 A HN 0.197 nan 8.150 nan 0.000 0.443 133 V N 0.111 120.008 119.914 -0.029 0.000 2.295 133 V HA -0.182 3.941 4.120 0.005 0.000 0.246 133 V C 2.855 178.930 176.094 -0.031 0.000 1.049 133 V CA 1.972 64.249 62.300 -0.037 0.000 1.024 133 V CB -1.580 30.208 31.823 -0.059 0.000 0.648 133 V HN 0.582 nan 8.190 nan 0.000 0.447 134 G N -0.233 108.543 108.800 -0.041 0.000 2.440 134 G HA2 -0.283 3.679 3.960 0.005 0.000 0.218 134 G HA3 -0.283 3.679 3.960 0.005 0.000 0.218 134 G C 1.677 176.507 174.900 -0.118 0.000 1.154 134 G CA 1.096 46.118 45.100 -0.129 0.000 0.767 134 G HN 0.485 nan 8.290 nan 0.000 0.552 135 K N 0.479 120.823 120.400 -0.093 0.000 2.057 135 K HA 0.077 4.400 4.320 0.005 0.000 0.207 135 K C 2.952 179.518 176.600 -0.057 0.000 1.049 135 K CA 0.985 57.228 56.287 -0.073 0.000 0.931 135 K CB -0.239 32.229 32.500 -0.053 0.000 0.714 135 K HN 0.263 nan 8.250 nan 0.000 0.440 136 A N 0.988 123.779 122.820 -0.048 0.000 1.972 136 A HA -0.107 4.216 4.320 0.005 0.000 0.219 136 A C 1.850 179.409 177.584 -0.042 0.000 1.169 136 A CA 1.282 53.296 52.037 -0.039 0.000 0.635 136 A CB -0.408 18.571 19.000 -0.035 0.000 0.810 136 A HN 0.196 nan 8.150 nan 0.000 0.446 137 L N -1.893 119.298 121.223 -0.053 0.000 2.607 137 L HA 0.122 4.465 4.340 0.005 0.000 0.228 137 L C 0.077 176.904 176.870 -0.071 0.000 1.123 137 L CA -0.341 54.466 54.840 -0.055 0.000 0.890 137 L CB -0.194 41.833 42.059 -0.054 0.000 1.103 137 L HN 0.156 nan 8.230 nan 0.000 0.468 141 L N 0.683 121.498 121.223 -0.680 0.000 2.079 141 L HA -0.093 4.249 4.340 0.005 0.000 0.210 141 L C 2.554 179.069 176.870 -0.591 0.000 1.081 141 L CA 1.988 56.217 54.840 -1.017 0.000 0.752 141 L CB -1.188 39.874 42.059 -1.662 0.000 0.896 141 L HN 0.720 nan 8.230 nan 0.000 0.433 142 W N 0.330 121.680 121.300 0.084 0.000 2.364 142 W HA -0.221 4.442 4.660 0.004 0.000 0.281 142 W C 1.962 178.521 176.519 0.067 0.000 1.219 142 W CA 0.992 58.425 57.345 0.147 0.000 1.220 142 W CB -0.850 28.638 29.460 0.047 0.000 1.127 142 W HN 0.220 nan 8.180 nan 0.000 0.556 143 K N 0.586 120.456 120.400 -0.883 0.000 2.284 143 K HA -0.056 4.267 4.320 0.005 0.000 0.198 143 K C 2.202 178.580 176.600 -0.369 0.000 1.048 143 K CA 0.419 56.237 56.287 -0.782 0.000 0.987 143 K CB -0.153 31.546 32.500 -1.334 0.000 0.800 143 K HN 0.068 nan 8.250 nan 0.000 0.486 144 L N 0.382 121.350 121.223 -0.425 0.000 2.156 144 L HA -0.050 4.293 4.340 0.005 0.000 0.208 144 L C 1.124 177.938 176.870 -0.094 0.000 1.095 144 L CA 1.289 55.955 54.840 -0.290 0.000 0.770 144 L CB -0.201 41.605 42.059 -0.421 0.000 0.914 144 L HN 0.283 nan 8.230 nan 0.000 0.439 145 W N -0.324 120.898 121.300 -0.130 0.000 3.345 145 W HA 0.455 5.118 4.660 0.006 0.000 0.282 145 W C 1.452 177.977 176.519 0.011 0.000 1.302 145 W CA 0.587 57.869 57.345 -0.106 0.000 1.724 145 W CB -0.406 28.965 29.460 -0.149 0.000 1.104 145 W HN 0.425 nan 8.180 nan 0.000 0.694 146 G N -1.352 107.579 108.800 0.217 0.000 3.675 146 G HA2 -0.038 3.925 3.960 0.005 0.000 0.206 146 G HA3 -0.038 3.925 3.960 0.005 0.000 0.206 146 G C 0.953 175.983 174.900 0.216 0.000 1.086 146 G CA -0.173 45.053 45.100 0.210 0.000 0.894 146 G HN 0.473 nan 8.290 nan 0.000 0.412 147 G N -0.146 108.816 108.800 0.270 0.000 2.249 147 G HA2 -0.290 3.672 3.960 0.005 0.000 0.273 147 G HA3 -0.290 3.672 3.960 0.005 0.000 0.273 147 G C 0.829 175.965 174.900 0.392 0.000 1.036 147 G CA 1.211 46.520 45.100 0.350 0.000 0.824 147 G HN 1.523 nan 8.290 nan 0.000 0.504 148 Y N 0.890 121.344 120.300 0.257 0.000 2.097 148 Y HA -0.037 4.516 4.550 0.005 0.000 0.282 148 Y C 1.673 177.670 175.900 0.161 0.000 1.152 148 Y CA 2.486 60.697 58.100 0.184 0.000 1.136 148 Y CB 0.142 38.701 38.460 0.165 0.000 0.975 148 Y HN 0.790 nan 8.280 nan 0.000 0.498 149 R N -0.732 119.841 120.500 0.122 0.000 2.734 149 R HA 0.279 4.622 4.340 0.005 0.000 0.271 149 R C -0.847 175.291 176.300 -0.270 0.000 1.021 149 R CA -0.222 55.814 56.100 -0.107 0.000 0.893 149 R CB 0.286 30.498 30.300 -0.147 0.000 1.244 149 R HN 0.154 nan 8.270 nan 0.000 0.464 150 N N 0.208 118.539 118.700 -0.614 0.000 2.291 150 N HA 0.104 4.847 4.740 0.005 0.000 0.244 150 N C -0.991 174.142 175.510 -0.630 0.000 1.216 150 N CA -0.369 51.988 53.050 -1.155 0.000 0.879 150 N CB 0.900 38.250 38.487 -1.895 0.000 1.167 150 N HN 0.731 nan 8.380 nan 0.000 0.515 151 E N 0.811 120.797 120.200 -0.356 0.000 2.290 151 E HA 0.484 4.837 4.350 0.005 0.000 0.274 151 E C -1.757 174.765 176.600 -0.130 0.000 0.889 151 E CA -0.800 55.467 56.400 -0.220 0.000 0.760 151 E CB 1.374 30.970 29.700 -0.173 0.000 1.206 151 E HN 0.187 nan 8.360 nan 0.000 0.419 152 L N 1.297 122.459 121.223 -0.103 0.000 2.582 152 L HA 0.688 5.031 4.340 0.005 0.000 0.257 152 L C -2.913 173.920 176.870 -0.061 0.000 0.974 152 L CA -2.077 52.727 54.840 -0.060 0.000 0.851 152 L CB 0.627 42.658 42.059 -0.045 0.000 1.424 152 L HN 0.304 nan 8.230 nan 0.000 0.412 156 A N 2.888 125.472 122.820 -0.393 0.000 2.324 156 A HA 0.816 5.139 4.320 0.005 0.000 0.330 156 A C -0.662 176.674 177.584 -0.413 0.000 1.165 156 A CA -0.501 51.276 52.037 -0.434 0.000 0.813 156 A CB 0.749 19.321 19.000 -0.713 0.000 1.197 156 A HN 0.544 nan 8.150 nan 0.000 0.484 157 I N 2.846 123.233 120.570 -0.305 0.000 2.329 157 I HA 0.424 4.597 4.170 0.005 0.000 0.295 157 I C 1.006 177.024 176.117 -0.164 0.000 1.109 157 I CA 1.164 62.327 61.300 -0.227 0.000 1.297 157 I CB 0.542 38.402 38.000 -0.233 0.000 1.433 157 I HN 0.757 nan 8.210 nan 0.000 0.509 158 G N 2.855 111.517 108.800 -0.231 0.000 3.247 158 G HA2 0.559 4.522 3.960 0.005 0.000 0.199 158 G HA3 0.559 4.522 3.960 0.005 0.000 0.199 158 G C 0.559 175.177 174.900 -0.468 0.000 1.172 158 G CA -0.264 44.717 45.100 -0.199 0.000 0.844 158 G HN 0.855 nan 8.290 nan 0.000 0.619 159 G N -1.576 107.062 108.800 -0.269 0.000 2.168 159 G HA2 -0.257 3.706 3.960 0.005 0.000 0.257 159 G HA3 -0.257 3.706 3.960 0.005 0.000 0.257 159 G C 0.195 174.631 174.900 -0.774 0.000 0.997 159 G CA 0.617 45.254 45.100 -0.770 0.000 0.708 159 G HN 0.672 nan 8.290 nan 0.000 0.520 160 Y N -0.596 119.528 120.300 -0.292 0.000 2.702 160 Y HA 0.361 4.913 4.550 0.004 0.000 0.336 160 Y C 1.355 177.110 175.900 -0.241 0.000 1.235 160 Y CA -0.185 57.776 58.100 -0.231 0.000 1.492 160 Y CB 0.165 38.587 38.460 -0.063 0.000 1.308 160 Y HN 0.257 nan 8.280 nan 0.000 0.589 161 Y N 0.284 120.631 120.300 0.079 0.000 2.357 161 Y HA 0.351 4.904 4.550 0.005 0.000 0.340 161 Y C 1.447 177.375 175.900 0.045 0.000 1.260 161 Y CA 0.511 58.630 58.100 0.032 0.000 1.425 161 Y CB 0.622 39.097 38.460 0.024 0.000 1.326 161 Y HN 0.807 nan 8.280 nan 0.000 0.580 162 G N -0.116 108.807 108.800 0.206 0.000 2.217 162 G HA2 -0.294 3.669 3.960 0.005 0.000 0.246 162 G HA3 -0.294 3.669 3.960 0.005 0.000 0.246 162 G C 0.042 174.984 174.900 0.070 0.000 0.990 162 G CA 0.045 45.211 45.100 0.110 0.000 0.627 162 G HN 0.777 nan 8.290 nan 0.000 0.522 163 E N -1.449 118.796 120.200 0.074 0.000 2.320 163 E HA -0.205 4.148 4.350 0.005 0.000 0.234 163 E C -0.808 175.803 176.600 0.019 0.000 1.183 163 E CA 1.093 57.518 56.400 0.043 0.000 0.713 163 E CB -1.946 27.773 29.700 0.031 0.000 1.226 163 E HN 0.602 nan 8.360 nan 0.000 0.382 164 P HA -0.117 nan 4.420 nan 0.000 0.222 164 P C 1.202 178.469 177.300 -0.055 0.000 1.147 164 P CA 0.975 64.059 63.100 -0.027 0.000 0.790 164 P CB 0.192 31.855 31.700 -0.062 0.000 0.780 165 L N -1.684 119.516 121.223 -0.038 0.000 3.014 165 L HA 0.455 4.798 4.340 0.005 0.000 0.263 165 L C 0.911 177.726 176.870 -0.092 0.000 1.207 165 L CA -0.021 54.753 54.840 -0.109 0.000 1.017 165 L CB 0.135 42.111 42.059 -0.138 0.000 1.360 165 L HN 0.089 nan 8.230 nan 0.000 0.560 166 G N 0.171 108.940 108.800 -0.051 0.000 2.525 166 G HA2 -0.172 3.791 3.960 0.005 0.000 0.685 166 G HA3 -0.172 3.791 3.960 0.005 0.000 0.685 166 G C -0.221 174.664 174.900 -0.025 0.000 1.290 166 G CA -0.407 44.667 45.100 -0.043 0.000 0.915 166 G HN 0.223 nan 8.290 nan 0.000 0.548 167 S N -0.664 115.022 115.700 -0.023 0.000 2.572 167 S HA 0.346 4.818 4.470 0.005 0.000 0.267 167 S C 1.890 176.478 174.600 -0.019 0.000 1.361 167 S CA 0.616 58.809 58.200 -0.011 0.000 1.009 167 S CB 0.614 63.804 63.200 -0.017 0.000 0.888 167 S HN 1.317 nan 8.310 nan 0.000 0.553 168 I N 2.150 122.730 120.570 0.017 0.000 2.087 168 I HA -0.202 3.970 4.170 0.005 0.000 0.240 168 I C 2.887 178.960 176.117 -0.074 0.000 1.054 168 I CA 2.344 63.673 61.300 0.047 0.000 1.311 168 I CB -1.566 36.484 38.000 0.084 0.000 1.024 168 I HN 0.864 nan 8.210 nan 0.000 0.402 169 A N -0.059 122.670 122.820 -0.151 0.000 1.933 169 A HA -0.220 4.103 4.320 0.005 0.000 0.218 169 A C 2.013 179.306 177.584 -0.486 0.000 1.175 169 A CA 2.073 53.895 52.037 -0.359 0.000 0.628 169 A CB -0.779 18.049 19.000 -0.286 0.000 0.814 169 A HN 0.444 nan 8.150 nan 0.000 0.444 170 D N -0.039 120.223 120.400 -0.229 0.000 2.084 170 D HA -0.081 4.562 4.640 0.005 0.000 0.194 170 D C 1.249 177.443 176.300 -0.177 0.000 0.990 170 D CA 0.902 54.817 54.000 -0.142 0.000 0.826 170 D CB -0.377 40.380 40.800 -0.072 0.000 0.971 170 D HN 0.713 nan 8.370 nan 0.000 0.453 174 N N 0.945 119.627 118.700 -0.030 0.000 2.106 174 N HA -0.151 4.592 4.740 0.005 0.000 0.188 174 N C 1.366 176.884 175.510 0.014 0.000 1.029 174 N CA 1.782 54.799 53.050 -0.056 0.000 0.848 174 N CB -0.159 38.250 38.487 -0.130 0.000 1.007 174 N HN 0.212 nan 8.380 nan 0.000 0.423 175 Y N 0.535 120.902 120.300 0.110 0.000 2.274 175 Y HA -0.053 4.499 4.550 0.005 0.000 0.290 175 Y C 2.513 178.510 175.900 0.161 0.000 1.145 175 Y CA 0.873 59.068 58.100 0.159 0.000 1.203 175 Y CB -0.883 37.754 38.460 0.295 0.000 0.984 175 Y HN 0.230 nan 8.280 nan 0.000 0.533 176 Q N 0.385 120.315 119.800 0.216 0.000 2.084 176 Q HA -0.167 4.175 4.340 0.005 0.000 0.202 176 Q C 1.946 178.007 176.000 0.102 0.000 0.978 176 Q CA 1.859 57.735 55.803 0.121 0.000 0.844 176 Q CB -0.085 28.633 28.738 -0.033 0.000 0.898 176 Q HN 0.540 nan 8.270 nan 0.000 0.426 177 E N -0.417 119.824 120.200 0.069 0.000 2.106 177 E HA -0.117 4.236 4.350 0.005 0.000 0.192 177 E C 1.491 178.123 176.600 0.053 0.000 0.984 177 E CA 0.764 57.187 56.400 0.039 0.000 0.806 177 E CB -0.045 29.661 29.700 0.011 0.000 0.750 177 E HN 0.349 nan 8.360 nan 0.000 0.458 178 L N 0.165 121.435 121.223 0.079 0.000 2.622 178 L HA 0.066 4.408 4.340 0.005 0.000 0.233 178 L C 1.182 178.136 176.870 0.139 0.000 1.156 178 L CA 0.345 55.232 54.840 0.078 0.000 0.866 178 L CB -0.395 41.695 42.059 0.052 0.000 0.980 178 L HN 0.284 nan 8.230 nan 0.000 0.448 179 G N 0.657 109.540 108.800 0.138 0.000 2.176 179 G HA2 -0.284 3.679 3.960 0.005 0.000 0.252 179 G HA3 -0.284 3.679 3.960 0.005 0.000 0.252 179 G C 0.092 175.085 174.900 0.154 0.000 1.024 179 G CA -0.112 45.070 45.100 0.136 0.000 0.755 179 G HN 0.258 nan 8.290 nan 0.000 0.507 180 L N -0.561 120.782 121.223 0.200 0.000 2.395 180 L HA 0.582 4.925 4.340 0.005 0.000 0.269 180 L C 1.912 178.851 176.870 0.114 0.000 1.133 180 L CA -0.093 54.836 54.840 0.147 0.000 0.812 180 L CB 1.129 43.277 42.059 0.148 0.000 1.125 180 L HN 0.185 nan 8.230 nan 0.000 0.452 181 A N 1.916 124.708 122.820 -0.046 0.000 2.066 181 A HA 0.389 4.712 4.320 0.005 0.000 0.218 181 A C 0.943 178.234 177.584 -0.489 0.000 1.157 181 A CA 1.274 53.227 52.037 -0.139 0.000 0.670 181 A CB -0.324 18.586 19.000 -0.150 0.000 0.804 181 A HN 0.925 nan 8.150 nan 0.000 0.453 182 G N -2.739 105.623 108.800 -0.730 0.000 2.335 182 G HA2 0.433 4.396 3.960 0.005 0.000 0.291 182 G HA3 0.433 4.396 3.960 0.005 0.000 0.291 182 G C -1.360 173.044 174.900 -0.827 0.000 1.261 182 G CA 0.224 44.343 45.100 -1.635 0.000 0.871 182 G HN 1.016 nan 8.290 nan 0.000 0.491 183 V N -0.384 119.157 119.914 -0.621 0.000 3.078 183 V HA 0.861 4.984 4.120 0.005 0.000 0.311 183 V C -1.113 174.843 176.094 -0.231 0.000 1.138 183 V CA -0.875 61.258 62.300 -0.278 0.000 1.007 183 V CB 2.086 33.961 31.823 0.086 0.000 1.045 183 V HN 0.899 nan 8.190 nan 0.000 0.432 184 K N 4.597 124.888 120.400 -0.182 0.000 2.419 184 K HA 0.354 4.677 4.320 0.005 0.000 0.244 184 K C -1.383 175.198 176.600 -0.031 0.000 1.045 184 K CA -0.526 55.682 56.287 -0.132 0.000 1.004 184 K CB 0.595 33.016 32.500 -0.133 0.000 1.376 184 K HN 0.595 nan 8.250 nan 0.000 0.460 185 F N 4.668 124.536 119.950 -0.137 0.000 2.502 185 F HA 0.124 4.654 4.527 0.005 0.000 0.371 185 F C 0.326 176.053 175.800 -0.121 0.000 1.083 185 F CA -0.004 57.922 58.000 -0.122 0.000 1.174 185 F CB 0.491 39.438 39.000 -0.087 0.000 1.096 185 F HN 0.257 nan 8.300 nan 0.000 0.545 186 K N 5.747 125.838 120.400 -0.515 0.000 2.350 186 K HA 0.413 4.736 4.320 0.005 0.000 0.279 186 K C -0.036 176.316 176.600 -0.413 0.000 1.027 186 K CA -0.026 56.029 56.287 -0.387 0.000 0.969 186 K CB 1.198 33.438 32.500 -0.433 0.000 0.954 186 K HN 0.549 nan 8.250 nan 0.000 0.474 187 V N -2.622 117.251 119.914 -0.068 0.000 3.089 187 V HA 0.787 4.910 4.120 0.005 0.000 0.312 187 V C 0.742 176.915 176.094 0.132 0.000 1.433 187 V CA -0.131 62.244 62.300 0.125 0.000 1.025 187 V CB 0.947 32.942 31.823 0.286 0.000 1.077 187 V HN 0.784 nan 8.190 nan 0.000 0.478 188 G N -1.032 107.741 108.800 -0.046 0.000 2.175 188 G HA2 -0.086 3.877 3.960 0.005 0.000 0.244 188 G HA3 -0.086 3.877 3.960 0.005 0.000 0.244 188 G C 0.970 175.662 174.900 -0.346 0.000 0.982 188 G CA 0.615 45.232 45.100 -0.804 0.000 0.641 188 G HN 2.013 nan 8.290 nan 0.000 0.527 189 G N -0.543 108.272 108.800 0.026 0.000 2.762 189 G HA2 0.571 4.534 3.960 0.005 0.000 0.209 189 G HA3 0.571 4.534 3.960 0.005 0.000 0.209 189 G C 0.790 175.635 174.900 -0.092 0.000 1.134 189 G CA 0.690 45.708 45.100 -0.136 0.000 0.781 189 G HN 0.541 nan 8.290 nan 0.000 0.528 190 L N 0.236 121.522 121.223 0.106 0.000 2.293 190 L HA 0.504 4.847 4.340 0.005 0.000 0.264 190 L C 0.924 177.948 176.870 0.257 0.000 1.029 190 L CA -1.038 53.883 54.840 0.134 0.000 0.897 190 L CB 1.396 43.544 42.059 0.149 0.000 1.497 190 L HN 0.111 nan 8.230 nan 0.000 0.495 191 S N -0.419 115.385 115.700 0.173 0.000 2.617 191 S HA 0.287 4.760 4.470 0.005 0.000 0.259 191 S C 0.944 175.622 174.600 0.130 0.000 1.301 191 S CA -0.034 58.253 58.200 0.145 0.000 0.984 191 S CB 1.163 64.414 63.200 0.085 0.000 0.954 191 S HN 0.668 nan 8.310 nan 0.000 0.572 192 A N 1.184 124.024 122.820 0.033 0.000 1.877 192 A HA 0.127 4.450 4.320 0.005 0.000 0.216 192 A C 2.423 180.019 177.584 0.019 0.000 1.186 192 A CA 1.932 53.950 52.037 -0.033 0.000 0.620 192 A CB -1.767 17.188 19.000 -0.075 0.000 0.822 192 A HN 1.322 nan 8.150 nan 0.000 0.443 193 A N -0.312 122.527 122.820 0.031 0.000 1.877 193 A HA -0.175 4.148 4.320 0.005 0.000 0.216 193 A C 1.936 179.556 177.584 0.060 0.000 1.186 193 A CA 1.722 53.780 52.037 0.035 0.000 0.620 193 A CB -0.593 18.425 19.000 0.031 0.000 0.822 193 A HN 0.631 nan 8.150 nan 0.000 0.443 194 E N -0.143 120.108 120.200 0.084 0.000 2.023 194 E HA -0.198 4.155 4.350 0.005 0.000 0.196 194 E C 1.569 178.261 176.600 0.154 0.000 1.003 194 E CA 1.329 57.797 56.400 0.113 0.000 0.809 194 E CB -0.218 29.554 29.700 0.121 0.000 0.755 194 E HN 0.523 nan 8.360 nan 0.000 0.449 195 D N 0.097 120.616 120.400 0.198 0.000 2.178 195 D HA -0.112 4.531 4.640 0.005 0.000 0.201 195 D C 1.829 178.226 176.300 0.161 0.000 0.980 195 D CA 1.015 55.165 54.000 0.250 0.000 0.842 195 D CB -0.075 40.935 40.800 0.350 0.000 0.948 195 D HN 0.153 nan 8.370 nan 0.000 0.472 196 A N 1.184 124.056 122.820 0.087 0.000 1.933 196 A HA -0.039 4.283 4.320 0.005 0.000 0.218 196 A C 2.346 179.943 177.584 0.021 0.000 1.175 196 A CA 1.917 53.970 52.037 0.026 0.000 0.628 196 A CB -0.514 18.487 19.000 0.002 0.000 0.814 196 A HN 0.232 nan 8.150 nan 0.000 0.444 197 A N -0.073 122.775 122.820 0.046 0.000 1.902 197 A HA -0.156 4.167 4.320 0.005 0.000 0.217 197 A C 2.239 179.847 177.584 0.039 0.000 1.181 197 A CA 1.515 53.573 52.037 0.036 0.000 0.623 197 A CB -0.440 18.590 19.000 0.050 0.000 0.818 197 A HN 0.560 nan 8.150 nan 0.000 0.443 198 R N -0.489 120.072 120.500 0.102 0.000 2.081 198 R HA -0.033 4.310 4.340 0.005 0.000 0.235 198 R C 1.982 178.256 176.300 -0.043 0.000 1.131 198 R CA 1.625 57.819 56.100 0.156 0.000 0.960 198 R CB -0.504 30.013 30.300 0.362 0.000 0.856 198 R HN 0.570 nan 8.270 nan 0.000 0.436 199 I N 0.215 120.733 120.570 -0.086 0.000 2.226 199 I HA -0.244 3.929 4.170 0.005 0.000 0.245 199 I C 2.025 177.976 176.117 -0.277 0.000 1.100 199 I CA 1.306 62.398 61.300 -0.346 0.000 1.374 199 I CB -0.450 37.448 38.000 -0.169 0.000 1.057 199 I HN 0.171 nan 8.210 nan 0.000 0.413 200 T N 0.784 115.253 114.554 -0.141 0.000 2.788 200 T HA -0.148 4.205 4.350 0.005 0.000 0.268 200 T C 2.030 176.661 174.700 -0.115 0.000 1.044 200 T CA 1.456 63.493 62.100 -0.105 0.000 1.139 200 T CB -0.237 68.597 68.868 -0.056 0.000 0.867 200 T HN 0.491 nan 8.240 nan 0.000 0.454 201 A N 1.147 123.897 122.820 -0.116 0.000 1.969 201 A HA 0.270 4.593 4.320 0.005 0.000 0.218 201 A C 2.594 180.080 177.584 -0.163 0.000 1.169 201 A CA 1.580 53.555 52.037 -0.104 0.000 0.635 201 A CB -0.881 18.088 19.000 -0.053 0.000 0.810 201 A HN 0.494 nan 8.150 nan 0.000 0.445 202 A N -0.693 121.957 122.820 -0.284 0.000 1.898 202 A HA -0.106 4.217 4.320 0.005 0.000 0.216 202 A C 2.271 179.735 177.584 -0.200 0.000 1.181 202 A CA 1.383 53.227 52.037 -0.322 0.000 0.620 202 A CB -0.437 18.142 19.000 -0.701 0.000 0.819 202 A HN 0.341 nan 8.150 nan 0.000 0.442 203 R N -0.159 120.233 120.500 -0.180 0.000 2.075 203 R HA -0.085 4.257 4.340 0.005 0.000 0.232 203 R C 1.969 178.223 176.300 -0.076 0.000 1.126 203 R CA 1.369 57.411 56.100 -0.096 0.000 0.963 203 R CB -0.453 29.791 30.300 -0.093 0.000 0.858 203 R HN 0.573 nan 8.270 nan 0.000 0.435 204 E N 0.260 120.409 120.200 -0.085 0.000 2.038 204 E HA -0.177 4.176 4.350 0.005 0.000 0.195 204 E C 1.878 178.445 176.600 -0.055 0.000 1.000 204 E CA 1.539 57.903 56.400 -0.060 0.000 0.803 204 E CB -0.260 29.406 29.700 -0.056 0.000 0.750 204 E HN 0.310 nan 8.360 nan 0.000 0.448 205 A N 1.314 124.077 122.820 -0.095 0.000 1.873 205 A HA -0.013 4.310 4.320 0.005 0.000 0.215 205 A C 2.391 179.930 177.584 -0.076 0.000 1.186 205 A CA 2.023 54.000 52.037 -0.100 0.000 0.616 205 A CB -0.529 18.288 19.000 -0.306 0.000 0.823 205 A HN 0.269 nan 8.150 nan 0.000 0.442 206 A N -1.430 121.284 122.820 -0.176 0.000 1.968 206 A HA 0.421 4.744 4.320 0.005 0.000 0.217 206 A C 1.677 179.181 177.584 -0.133 0.000 1.169 206 A CA 1.638 53.499 52.037 -0.294 0.000 0.638 206 A CB -1.115 17.598 19.000 -0.478 0.000 0.812 206 A HN 2.194 nan 8.150 nan 0.000 0.446 207 G N -1.201 107.570 108.800 -0.049 0.000 2.757 207 G HA2 -0.151 3.812 3.960 0.005 0.000 0.638 207 G HA3 -0.151 3.812 3.960 0.005 0.000 0.638 207 G C -0.077 174.841 174.900 0.031 0.000 1.344 207 G CA 0.084 45.179 45.100 -0.009 0.000 0.855 207 G HN 0.112 nan 8.290 nan 0.000 0.537 208 D N 0.581 120.998 120.400 0.029 0.000 2.097 208 D HA -0.033 4.610 4.640 0.005 0.000 0.195 208 D C 1.525 177.864 176.300 0.066 0.000 0.989 208 D CA 1.764 55.786 54.000 0.038 0.000 0.827 208 D CB -0.172 40.640 40.800 0.021 0.000 0.966 208 D HN 0.691 nan 8.370 nan 0.000 0.456 209 D N 0.005 120.452 120.400 0.078 0.000 2.619 209 D HA 0.090 4.733 4.640 0.005 0.000 0.224 209 D C -0.654 175.766 176.300 0.201 0.000 1.133 209 D CA -0.399 53.659 54.000 0.096 0.000 1.017 209 D CB -0.671 40.169 40.800 0.067 0.000 1.077 209 D HN -0.045 nan 8.370 nan 0.000 0.503 210 F N 1.501 121.435 119.950 -0.027 0.000 2.604 210 F HA 0.299 4.829 4.527 0.005 0.000 0.316 210 F C -1.393 174.371 175.800 -0.060 0.000 1.136 210 F CA -1.435 56.547 58.000 -0.031 0.000 0.989 210 F CB 1.353 40.343 39.000 -0.017 0.000 1.258 210 F HN -0.067 nan 8.300 nan 0.000 0.451 211 I N 6.614 126.879 120.570 -0.509 0.000 2.441 211 I HA 0.289 4.462 4.170 0.005 0.000 0.287 211 I C -0.050 175.776 176.117 -0.484 0.000 1.049 211 I CA -0.172 60.874 61.300 -0.424 0.000 1.381 211 I CB 0.759 38.507 38.000 -0.420 0.000 1.409 211 I HN 0.449 nan 8.210 nan 0.000 0.523 212 I N 6.045 126.436 120.570 -0.297 0.000 2.448 212 I HA 0.298 4.471 4.170 0.005 0.000 0.281 212 I C -0.516 175.437 176.117 -0.273 0.000 1.027 212 I CA -0.208 60.947 61.300 -0.241 0.000 1.111 212 I CB 1.647 39.570 38.000 -0.128 0.000 1.236 212 I HN 0.492 nan 8.210 nan 0.000 0.452 213 C N 6.550 125.648 119.300 -0.336 0.000 2.397 213 C HA 0.710 5.172 4.460 0.005 0.000 0.343 213 C C 0.149 175.064 174.990 -0.125 0.000 1.188 213 C CA -0.657 58.121 59.018 -0.400 0.000 1.992 213 C CB 1.368 28.606 27.740 -0.836 0.000 2.358 213 C HN 0.684 nan 8.230 nan 0.000 0.518 214 I N -0.149 120.427 120.570 0.010 0.000 2.646 214 I HA 0.718 4.890 4.170 0.005 0.000 0.299 214 I C -1.269 175.023 176.117 0.291 0.000 1.036 214 I CA -0.100 61.276 61.300 0.127 0.000 1.074 214 I CB 1.972 39.981 38.000 0.015 0.000 1.258 214 I HN 0.416 nan 8.210 nan 0.000 0.430 215 D N 3.977 124.529 120.400 0.253 0.000 2.788 215 D HA 0.548 5.191 4.640 0.005 0.000 0.247 215 D C 0.018 176.459 176.300 0.235 0.000 1.236 215 D CA -0.442 53.723 54.000 0.275 0.000 0.898 215 D CB 2.455 43.360 40.800 0.175 0.000 1.401 215 D HN 0.771 nan 8.370 nan 0.000 0.549 216 A N 3.570 126.559 122.820 0.282 0.000 2.267 216 A HA 0.117 4.440 4.320 0.005 0.000 0.213 216 A C 0.783 178.385 177.584 0.029 0.000 1.192 216 A CA -0.103 52.012 52.037 0.130 0.000 0.851 216 A CB -0.216 18.883 19.000 0.165 0.000 0.881 216 A HN 0.711 nan 8.150 nan 0.000 0.494 217 N N 0.616 119.356 118.700 0.067 0.000 2.714 217 N HA -0.229 4.514 4.740 0.005 0.000 0.252 217 N C -0.490 175.040 175.510 0.033 0.000 1.014 217 N CA 1.276 54.356 53.050 0.050 0.000 0.735 217 N CB -1.513 37.014 38.487 0.067 0.000 0.924 217 N HN 0.787 nan 8.380 nan 0.000 0.540 218 Q N -3.906 115.904 119.800 0.017 0.000 2.494 218 Q HA -0.233 4.109 4.340 0.005 0.000 0.266 218 Q C 1.177 177.192 176.000 0.024 0.000 1.053 218 Q CA 1.027 56.846 55.803 0.026 0.000 1.029 218 Q CB -1.887 26.902 28.738 0.084 0.000 1.423 218 Q HN 0.679 nan 8.270 nan 0.000 0.516 219 G N -1.251 107.515 108.800 -0.058 0.000 2.744 219 G HA2 0.098 4.060 3.960 0.005 0.000 0.211 219 G HA3 0.098 4.060 3.960 0.005 0.000 0.211 219 G C 0.060 174.914 174.900 -0.076 0.000 1.146 219 G CA 0.103 45.140 45.100 -0.105 0.000 0.787 219 G HN 0.214 nan 8.290 nan 0.000 0.534 220 Y N -0.032 120.314 120.300 0.077 0.000 2.403 220 Y HA 0.635 5.187 4.550 0.005 0.000 0.323 220 Y C 0.466 176.383 175.900 0.028 0.000 1.226 220 Y CA -1.279 56.862 58.100 0.069 0.000 1.235 220 Y CB 1.051 39.571 38.460 0.100 0.000 1.248 220 Y HN -0.244 nan 8.280 nan 0.000 0.489 221 K N 2.257 122.795 120.400 0.230 0.000 2.154 221 K HA 0.263 4.586 4.320 0.005 0.000 0.264 221 K C -1.860 174.786 176.600 0.076 0.000 1.008 221 K CA -1.808 54.545 56.287 0.111 0.000 0.937 221 K CB 0.526 33.081 32.500 0.091 0.000 1.002 221 K HN 0.206 nan 8.250 nan 0.000 0.469 222 P HA -0.298 nan 4.420 nan 0.000 0.215 222 P C 0.520 177.820 177.300 -0.002 0.000 1.163 222 P CA 1.875 64.969 63.100 -0.009 0.000 0.894 222 P CB 0.119 31.804 31.700 -0.026 0.000 0.791 223 A N -1.001 121.822 122.820 0.006 0.000 1.978 223 A HA -0.175 4.148 4.320 0.005 0.000 0.220 223 A C 2.305 179.879 177.584 -0.016 0.000 1.170 223 A CA 1.949 53.987 52.037 0.001 0.000 0.636 223 A CB -1.680 17.325 19.000 0.008 0.000 0.810 223 A HN 0.073 nan 8.150 nan 0.000 0.448 224 V N -0.460 119.440 119.914 -0.023 0.000 2.379 224 V HA -0.161 3.962 4.120 0.005 0.000 0.245 224 V C 3.017 178.965 176.094 -0.243 0.000 1.044 224 V CA 1.692 63.929 62.300 -0.106 0.000 1.036 224 V CB -1.192 30.595 31.823 -0.059 0.000 0.664 224 V HN 0.597 nan 8.190 nan 0.000 0.453 225 A N -0.103 122.616 122.820 -0.167 0.000 1.902 225 A HA -0.152 4.170 4.320 0.005 0.000 0.217 225 A C 2.403 180.042 177.584 0.092 0.000 1.181 225 A CA 2.035 54.044 52.037 -0.047 0.000 0.623 225 A CB -0.664 18.353 19.000 0.028 0.000 0.818 225 A HN 0.320 nan 8.150 nan 0.000 0.443 226 V N 0.570 120.503 119.914 0.032 0.000 2.295 226 V HA -0.238 3.885 4.120 0.005 0.000 0.246 226 V C 2.461 178.571 176.094 0.026 0.000 1.049 226 V CA 2.319 64.647 62.300 0.048 0.000 1.024 226 V CB -0.687 31.150 31.823 0.024 0.000 0.648 226 V HN 0.652 nan 8.190 nan 0.000 0.447 227 D N 0.091 120.482 120.400 -0.015 0.000 2.106 227 D HA -0.195 4.448 4.640 0.005 0.000 0.191 227 D C 2.099 178.376 176.300 -0.038 0.000 0.997 227 D CA 1.737 55.721 54.000 -0.027 0.000 0.834 227 D CB -0.151 40.623 40.800 -0.044 0.000 0.956 227 D HN 0.325 nan 8.370 nan 0.000 0.448 228 L N 0.486 121.662 121.223 -0.080 0.000 2.046 228 L HA -0.125 4.218 4.340 0.005 0.000 0.208 228 L C 2.494 179.320 176.870 -0.073 0.000 1.077 228 L CA 2.133 56.913 54.840 -0.100 0.000 0.747 228 L CB -1.126 40.816 42.059 -0.195 0.000 0.896 228 L HN -0.036 nan 8.230 nan 0.000 0.432 229 S N -0.646 115.058 115.700 0.007 0.000 2.370 229 S HA -0.224 4.249 4.470 0.005 0.000 0.226 229 S C 2.176 176.784 174.600 0.013 0.000 1.033 229 S CA 1.555 59.776 58.200 0.035 0.000 1.011 229 S CB -0.244 63.068 63.200 0.188 0.000 0.852 229 S HN 0.561 nan 8.310 nan 0.000 0.457 230 R N 0.106 120.616 120.500 0.017 0.000 2.115 230 R HA 0.117 4.459 4.340 0.005 0.000 0.230 230 R C 2.632 178.929 176.300 -0.005 0.000 1.111 230 R CA 1.068 57.175 56.100 0.011 0.000 0.976 230 R CB -0.190 30.119 30.300 0.015 0.000 0.870 230 R HN 0.366 nan 8.270 nan 0.000 0.445 231 R N 0.846 121.335 120.500 -0.018 0.000 2.148 231 R HA -0.022 4.320 4.340 0.005 0.000 0.227 231 R C 1.911 178.192 176.300 -0.032 0.000 1.103 231 R CA 1.064 57.150 56.100 -0.023 0.000 0.983 231 R CB -0.072 30.212 30.300 -0.027 0.000 0.874 231 R HN 0.357 nan 8.270 nan 0.000 0.451 232 I N -3.603 116.938 120.570 -0.047 0.000 3.941 232 I HA 0.346 4.519 4.170 0.005 0.000 0.335 232 I C 1.535 177.627 176.117 -0.041 0.000 1.402 232 I CA -0.070 61.195 61.300 -0.058 0.000 1.112 232 I CB 0.435 38.375 38.000 -0.100 0.000 1.043 232 I HN -0.150 nan 8.210 nan 0.000 0.395 233 A N 1.567 124.375 122.820 -0.021 0.000 2.032 233 A HA -0.196 4.127 4.320 0.005 0.000 0.221 233 A C 1.667 179.247 177.584 -0.007 0.000 1.165 233 A CA 1.981 54.015 52.037 -0.005 0.000 0.645 233 A CB -0.445 18.558 19.000 0.006 0.000 0.807 233 A HN 0.537 nan 8.150 nan 0.000 0.453 234 D N -0.800 119.591 120.400 -0.014 0.000 2.349 234 D HA 0.156 4.799 4.640 0.005 0.000 0.214 234 D C 1.069 177.356 176.300 -0.021 0.000 1.063 234 D CA 0.213 54.205 54.000 -0.013 0.000 0.847 234 D CB 0.182 40.975 40.800 -0.012 0.000 0.933 234 D HN 0.473 nan 8.370 nan 0.000 0.513 235 L N 0.341 121.544 121.223 -0.033 0.000 2.629 235 L HA 0.115 4.458 4.340 0.005 0.000 0.230 235 L C 0.234 177.080 176.870 -0.040 0.000 1.151 235 L CA -0.294 54.521 54.840 -0.043 0.000 0.924 235 L CB -0.663 41.355 42.059 -0.067 0.000 1.137 235 L HN -0.114 nan 8.230 nan 0.000 0.457 236 N N 1.495 120.179 118.700 -0.027 0.000 2.667 236 N HA -0.222 4.521 4.740 0.005 0.000 0.263 236 N C -0.697 174.789 175.510 -0.040 0.000 1.038 236 N CA 0.239 53.276 53.050 -0.022 0.000 0.749 236 N CB -0.883 37.594 38.487 -0.016 0.000 0.892 236 N HN 0.175 nan 8.380 nan 0.000 0.546 237 I N 1.252 121.797 120.570 -0.042 0.000 2.396 237 I HA 0.201 4.374 4.170 0.005 0.000 0.289 237 I C 1.756 177.853 176.117 -0.033 0.000 1.056 237 I CA -0.294 60.968 61.300 -0.064 0.000 1.365 237 I CB 1.255 39.211 38.000 -0.073 0.000 1.407 237 I HN 0.305 nan 8.210 nan 0.000 0.509 238 R N 6.405 126.846 120.500 -0.098 0.000 2.080 238 R HA -0.101 4.242 4.340 0.005 0.000 0.236 238 R C -0.594 175.786 176.300 0.134 0.000 1.137 238 R CA 1.742 57.797 56.100 -0.075 0.000 0.943 238 R CB -0.000 30.116 30.300 -0.307 0.000 0.846 238 R HN 0.738 nan 8.270 nan 0.000 0.431 239 W N -3.312 118.009 121.300 0.035 0.000 3.059 239 W HA 0.380 5.043 4.660 0.005 0.000 0.329 239 W C -1.848 174.769 176.519 0.164 0.000 1.246 239 W CA -2.059 55.338 57.345 0.087 0.000 1.190 239 W CB 0.091 29.594 29.460 0.071 0.000 1.423 239 W HN -0.133 nan 8.180 nan 0.000 0.571 240 F N 2.906 123.108 119.950 0.420 0.000 2.403 240 F HA 0.404 4.934 4.527 0.006 0.000 0.355 240 F C 0.040 175.995 175.800 0.259 0.000 1.119 240 F CA -0.858 57.314 58.000 0.285 0.000 1.007 240 F CB 1.026 40.126 39.000 0.166 0.000 1.194 240 F HN 0.578 nan 8.300 nan 0.000 0.443 241 E N 5.207 125.780 120.200 0.621 0.000 2.249 241 E HA 0.083 4.436 4.350 0.005 0.000 0.280 241 E C -0.376 176.291 176.600 0.111 0.000 1.016 241 E CA -0.378 56.187 56.400 0.276 0.000 0.830 241 E CB 0.741 30.657 29.700 0.360 0.000 1.081 241 E HN 0.543 nan 8.360 nan 0.000 0.395 242 E N 3.041 123.220 120.200 -0.034 0.000 2.160 242 E HA -0.188 4.165 4.350 0.005 0.000 0.180 242 E C -1.930 174.597 176.600 -0.122 0.000 1.452 242 E CA 0.371 56.728 56.400 -0.072 0.000 0.683 242 E CB -0.716 28.979 29.700 -0.008 0.000 1.072 242 E HN 0.570 nan 8.360 nan 0.000 0.332 243 P HA -0.110 nan 4.420 nan 0.000 0.219 243 P C 1.026 178.268 177.300 -0.098 0.000 1.150 243 P CA 1.336 64.156 63.100 -0.467 0.000 0.814 243 P CB 0.199 31.217 31.700 -1.137 0.000 0.787 244 V N -3.770 116.074 119.914 -0.118 0.000 3.103 244 V HA 0.474 4.597 4.120 0.005 0.000 0.318 244 V C 0.077 176.134 176.094 -0.061 0.000 1.114 244 V CA -1.503 60.761 62.300 -0.059 0.000 1.020 244 V CB 1.256 33.010 31.823 -0.116 0.000 1.085 244 V HN -0.142 nan 8.190 nan 0.000 0.446 245 E N 2.125 122.283 120.200 -0.070 0.000 2.436 245 E HA -0.048 4.305 4.350 0.005 0.000 0.262 245 E C 0.895 177.374 176.600 -0.200 0.000 1.063 245 E CA 0.587 56.949 56.400 -0.063 0.000 0.944 245 E CB 0.494 30.165 29.700 -0.048 0.000 0.950 245 E HN 0.920 nan 8.360 nan 0.000 0.444 246 W N 4.156 125.388 121.300 -0.113 0.000 2.335 246 W HA -0.301 4.357 4.660 -0.003 0.000 0.311 246 W C 1.659 178.089 176.519 -0.150 0.000 1.213 246 W CA 1.864 59.143 57.345 -0.110 0.000 1.274 246 W CB -1.209 28.236 29.460 -0.024 0.000 1.148 246 W HN 0.840 nan 8.180 nan 0.000 0.498 247 H N 0.404 118.809 119.070 -1.108 0.000 2.321 247 H HA -0.163 4.396 4.556 0.005 0.000 0.295 247 H C 1.547 176.638 175.328 -0.394 0.000 1.102 247 H CA 1.945 57.394 56.048 -0.998 0.000 1.266 247 H CB -1.214 27.814 29.762 -1.225 0.000 1.363 247 H HN 0.255 nan 8.280 nan 0.000 0.492 248 N N 0.542 118.837 118.700 -0.675 0.000 2.467 248 N HA -0.036 4.707 4.740 0.005 0.000 0.278 248 N C 0.293 175.625 175.510 -0.297 0.000 1.306 248 N CA 0.422 53.278 53.050 -0.323 0.000 0.905 248 N CB 0.243 38.603 38.487 -0.211 0.000 1.236 248 N HN 0.502 nan 8.380 nan 0.000 0.509 249 D N 0.906 121.141 120.400 -0.275 0.000 2.149 249 D HA -0.237 4.406 4.640 0.005 0.000 0.198 249 D C 1.321 177.519 176.300 -0.170 0.000 0.990 249 D CA 1.344 55.222 54.000 -0.204 0.000 0.839 249 D CB 0.045 40.765 40.800 -0.134 0.000 0.948 249 D HN 0.277 nan 8.370 nan 0.000 0.460 250 K N 0.196 120.508 120.400 -0.147 0.000 1.991 250 K HA -0.066 4.257 4.320 0.005 0.000 0.212 250 K C 2.639 179.151 176.600 -0.146 0.000 1.049 250 K CA 1.384 57.586 56.287 -0.142 0.000 0.932 250 K CB -0.100 32.329 32.500 -0.118 0.000 0.717 250 K HN 0.096 nan 8.250 nan 0.000 0.441 251 R N 0.775 121.199 120.500 -0.125 0.000 2.092 251 R HA 0.021 4.364 4.340 0.005 0.000 0.231 251 R C 1.321 177.547 176.300 -0.124 0.000 1.119 251 R CA 0.419 56.454 56.100 -0.108 0.000 0.970 251 R CB -0.127 30.126 30.300 -0.078 0.000 0.864 251 R HN 0.056 nan 8.270 nan 0.000 0.440 255 D N 1.256 121.519 120.400 -0.229 0.000 2.183 255 D HA 0.014 4.657 4.640 0.005 0.000 0.203 255 D C 1.836 178.088 176.300 -0.081 0.000 0.969 255 D CA 1.207 55.145 54.000 -0.104 0.000 0.842 255 D CB 0.226 40.998 40.800 -0.047 0.000 0.957 255 D HN 0.076 nan 8.370 nan 0.000 0.484 256 V N 0.757 120.600 119.914 -0.118 0.000 2.427 256 V HA -0.175 3.948 4.120 0.005 0.000 0.248 256 V C 2.505 178.571 176.094 -0.046 0.000 1.051 256 V CA 1.296 63.554 62.300 -0.069 0.000 1.048 256 V CB -0.340 31.403 31.823 -0.133 0.000 0.666 256 V HN 0.107 nan 8.190 nan 0.000 0.456 257 R N -0.899 119.508 120.500 -0.155 0.000 2.081 257 R HA -0.175 4.168 4.340 0.005 0.000 0.235 257 R C 2.276 178.576 176.300 0.000 0.000 1.131 257 R CA 1.978 57.987 56.100 -0.152 0.000 0.960 257 R CB -0.196 29.876 30.300 -0.379 0.000 0.856 257 R HN 0.519 nan 8.270 nan 0.000 0.436 258 Y N -0.079 120.224 120.300 0.005 0.000 2.397 258 Y HA 0.113 4.666 4.550 0.005 0.000 0.292 258 Y C 2.000 177.907 175.900 0.012 0.000 1.115 258 Y CA 0.427 58.531 58.100 0.008 0.000 1.208 258 Y CB -0.196 38.263 38.460 -0.001 0.000 1.046 258 Y HN 0.132 nan 8.280 nan 0.000 0.552 259 Q N -0.356 119.537 119.800 0.154 0.000 2.354 259 Q HA 0.140 4.483 4.340 0.005 0.000 0.203 259 Q C 1.484 177.531 176.000 0.080 0.000 0.933 259 Q CA 0.506 56.366 55.803 0.096 0.000 0.901 259 Q CB 0.138 28.914 28.738 0.064 0.000 1.007 259 Q HN 0.396 nan 8.270 nan 0.000 0.495 260 G N -0.319 108.534 108.800 0.088 0.000 2.531 260 G HA2 0.209 4.172 3.960 0.005 0.000 0.253 260 G HA3 0.209 4.172 3.960 0.005 0.000 0.253 260 G C 0.247 175.203 174.900 0.093 0.000 1.439 260 G CA -0.312 44.843 45.100 0.093 0.000 1.056 260 G HN 0.117 nan 8.290 nan 0.000 0.555 261 S N -1.438 114.319 115.700 0.095 0.000 2.847 261 S HA 0.332 4.804 4.470 0.005 0.000 0.254 261 S C -0.346 174.308 174.600 0.089 0.000 1.039 261 S CA -0.190 58.058 58.200 0.079 0.000 1.113 261 S CB 0.906 64.137 63.200 0.051 0.000 1.092 261 S HN 0.328 nan 8.310 nan 0.000 0.620 262 V N 4.069 124.060 119.914 0.127 0.000 2.604 262 V HA 0.491 4.614 4.120 0.005 0.000 0.305 262 V C -2.469 173.736 176.094 0.185 0.000 1.043 262 V CA -2.237 60.153 62.300 0.150 0.000 0.888 262 V CB 1.896 33.813 31.823 0.156 0.000 0.995 262 V HN 0.062 nan 8.190 nan 0.000 0.429 263 P HA 0.178 nan 4.420 nan 0.000 0.269 263 P C -0.796 176.617 177.300 0.189 0.000 1.215 263 P CA 0.089 63.285 63.100 0.160 0.000 0.780 263 P CB 0.960 32.763 31.700 0.172 0.000 0.898 264 V N 2.181 122.134 119.914 0.065 0.000 2.581 264 V HA 0.384 4.507 4.120 0.005 0.000 0.303 264 V C 0.281 176.287 176.094 -0.147 0.000 1.041 264 V CA -0.368 61.930 62.300 -0.004 0.000 0.907 264 V CB 2.000 33.762 31.823 -0.101 0.000 0.994 264 V HN 0.829 nan 8.190 nan 0.000 0.442 265 C N 4.311 123.476 119.300 -0.226 0.000 2.563 265 C HA 1.000 5.462 4.460 0.005 0.000 0.314 265 C C -0.012 174.810 174.990 -0.279 0.000 1.199 265 C CA 0.345 59.095 59.018 -0.446 0.000 1.564 265 C CB 0.354 27.439 27.740 -1.093 0.000 2.173 265 C HN 1.308 nan 8.230 nan 0.000 0.485 266 A N 2.953 125.618 122.820 -0.258 0.000 2.511 266 A HA 0.891 5.213 4.320 0.005 0.000 0.293 266 A C 0.287 177.789 177.584 -0.136 0.000 1.098 266 A CA 0.182 52.120 52.037 -0.165 0.000 0.643 266 A CB 0.310 19.219 19.000 -0.151 0.000 1.302 266 A HN 2.485 nan 8.150 nan 0.000 0.446 267 G N -1.152 107.606 108.800 -0.069 0.000 2.705 267 G HA2 -0.159 3.804 3.960 0.005 0.000 0.193 267 G HA3 -0.159 3.804 3.960 0.005 0.000 0.193 267 G C 1.005 176.000 174.900 0.157 0.000 1.015 267 G CA 1.134 46.237 45.100 0.006 0.000 0.743 267 G HN 1.544 nan 8.290 nan 0.000 0.476 268 Q N 0.277 120.132 119.800 0.091 0.000 2.181 268 Q HA -0.007 4.336 4.340 0.005 0.000 0.205 268 Q C 1.775 177.929 176.000 0.257 0.000 0.980 268 Q CA 2.134 58.019 55.803 0.136 0.000 0.862 268 Q CB -0.621 28.058 28.738 -0.099 0.000 0.905 268 Q HN 0.378 nan 8.270 nan 0.000 0.429 269 T N 0.664 115.282 114.554 0.106 0.000 3.129 269 T HA 0.073 4.426 4.350 0.005 0.000 0.251 269 T C -0.012 174.537 174.700 -0.251 0.000 1.117 269 T CA 0.059 62.145 62.100 -0.023 0.000 1.034 269 T CB 0.124 68.961 68.868 -0.051 0.000 0.968 269 T HN 0.258 nan 8.240 nan 0.000 0.526 270 E N 0.812 120.962 120.200 -0.082 0.000 2.343 270 E HA 0.237 4.590 4.350 0.005 0.000 0.269 270 E C 0.075 176.690 176.600 0.025 0.000 1.047 270 E CA -0.364 55.969 56.400 -0.110 0.000 0.874 270 E CB 0.692 30.390 29.700 -0.003 0.000 1.033 270 E HN 0.163 nan 8.360 nan 0.000 0.409 271 F N 0.133 120.150 119.950 0.111 0.000 2.569 271 F HA -0.027 4.502 4.527 0.002 0.000 0.295 271 F C 1.374 177.352 175.800 0.297 0.000 1.115 271 F CA 0.132 58.203 58.000 0.117 0.000 1.450 271 F CB 0.106 39.126 39.000 0.033 0.000 1.107 271 F HN 0.268 nan 8.300 nan 0.000 0.563 272 S N -1.941 114.022 115.700 0.439 0.000 2.688 272 S HA 0.702 5.175 4.470 0.005 0.000 0.275 272 S C 0.691 175.235 174.600 -0.093 0.000 1.175 272 S CA -0.409 58.000 58.200 0.348 0.000 0.818 272 S CB 1.168 64.559 63.200 0.319 0.000 1.157 272 S HN -0.012 nan 8.310 nan 0.000 0.482 273 A N 1.316 124.047 122.820 -0.149 0.000 1.933 273 A HA 0.038 4.360 4.320 0.005 0.000 0.218 273 A C 2.126 179.570 177.584 -0.233 0.000 1.175 273 A CA 2.169 53.989 52.037 -0.362 0.000 0.628 273 A CB -1.542 17.331 19.000 -0.211 0.000 0.814 273 A HN 0.867 nan 8.150 nan 0.000 0.444 274 S N -0.349 115.299 115.700 -0.086 0.000 2.382 274 S HA -0.080 4.393 4.470 0.005 0.000 0.228 274 S C 2.053 176.605 174.600 -0.080 0.000 1.027 274 S CA 1.143 59.313 58.200 -0.049 0.000 0.991 274 S CB -0.633 62.583 63.200 0.026 0.000 0.823 274 S HN 0.778 nan 8.310 nan 0.000 0.469 275 G N 0.530 109.284 108.800 -0.076 0.000 2.421 275 G HA2 -0.210 3.753 3.960 0.005 0.000 0.216 275 G HA3 -0.210 3.753 3.960 0.005 0.000 0.216 275 G C 1.573 176.363 174.900 -0.184 0.000 1.171 275 G CA 1.147 46.192 45.100 -0.092 0.000 0.775 275 G HN 0.580 nan 8.290 nan 0.000 0.543 276 C N -0.161 118.956 119.300 -0.304 0.000 2.440 276 C HA 0.082 4.544 4.460 0.005 0.000 0.278 276 C C 2.784 177.580 174.990 -0.323 0.000 1.295 276 C CA 0.736 59.538 59.018 -0.360 0.000 1.738 276 C CB -0.875 26.526 27.740 -0.565 0.000 1.987 276 C HN 0.554 nan 8.230 nan 0.000 0.492 277 R N 1.201 121.535 120.500 -0.277 0.000 2.103 277 R HA -0.176 4.167 4.340 0.005 0.000 0.242 277 R C 1.603 177.753 176.300 -0.249 0.000 1.142 277 R CA 2.165 58.123 56.100 -0.236 0.000 0.960 277 R CB -0.410 29.823 30.300 -0.113 0.000 0.858 277 R HN 0.464 nan 8.270 nan 0.000 0.439 278 D N 0.458 120.751 120.400 -0.178 0.000 2.117 278 D HA -0.111 4.532 4.640 0.005 0.000 0.197 278 D C 0.833 177.019 176.300 -0.190 0.000 0.987 278 D CA 0.596 54.510 54.000 -0.144 0.000 0.829 278 D CB -0.259 40.482 40.800 -0.098 0.000 0.961 278 D HN 0.045 nan 8.370 nan 0.000 0.460 282 T N -0.208 114.277 114.554 -0.115 0.000 3.023 282 T HA 0.275 4.627 4.350 0.005 0.000 0.266 282 T C 1.386 176.049 174.700 -0.061 0.000 1.093 282 T CA 1.126 63.181 62.100 -0.075 0.000 1.129 282 T CB -0.031 68.774 68.868 -0.104 0.000 0.899 282 T HN 0.592 nan 8.240 nan 0.000 0.491 283 G N 0.781 109.526 108.800 -0.092 0.000 2.137 283 G HA2 -0.163 3.800 3.960 0.005 0.000 0.237 283 G HA3 -0.163 3.800 3.960 0.005 0.000 0.237 283 G C 0.846 175.632 174.900 -0.190 0.000 1.002 283 G CA 0.274 45.341 45.100 -0.054 0.000 0.702 283 G HN 0.662 nan 8.290 nan 0.000 0.515 284 A N -0.622 122.072 122.820 -0.209 0.000 2.067 284 A HA 0.597 4.920 4.320 0.005 0.000 0.217 284 A C 1.310 178.756 177.584 -0.230 0.000 1.156 284 A CA 1.490 53.382 52.037 -0.242 0.000 0.683 284 A CB -0.180 18.695 19.000 -0.209 0.000 0.808 284 A HN 1.669 nan 8.150 nan 0.000 0.455 285 I N -6.114 114.333 120.570 -0.205 0.000 2.828 285 I HA 0.503 4.676 4.170 0.005 0.000 0.302 285 I C -0.719 175.312 176.117 -0.143 0.000 1.101 285 I CA -0.806 60.381 61.300 -0.189 0.000 1.031 285 I CB 1.866 39.734 38.000 -0.220 0.000 1.231 285 I HN -0.157 nan 8.210 nan 0.000 0.427 286 D N 2.399 122.722 120.400 -0.127 0.000 2.379 286 D HA 0.201 4.844 4.640 0.005 0.000 0.218 286 D C 0.145 176.371 176.300 -0.123 0.000 1.006 286 D CA 1.123 55.080 54.000 -0.072 0.000 0.893 286 D CB 1.587 42.380 40.800 -0.013 0.000 1.019 286 D HN 0.318 nan 8.370 nan 0.000 0.503 287 V N 0.800 120.571 119.914 -0.238 0.000 2.841 287 V HA 0.256 4.379 4.120 0.005 0.000 0.310 287 V C -0.625 175.248 176.094 -0.368 0.000 1.090 287 V CA -1.023 61.072 62.300 -0.343 0.000 0.930 287 V CB 2.713 34.157 31.823 -0.631 0.000 1.014 287 V HN 0.109 nan 8.190 nan 0.000 0.425 288 C N 4.939 124.059 119.300 -0.301 0.000 2.281 288 C HA 0.533 4.996 4.460 0.005 0.000 0.323 288 C C 0.778 175.665 174.990 -0.172 0.000 1.270 288 C CA -0.589 58.281 59.018 -0.248 0.000 1.559 288 C CB 0.019 27.605 27.740 -0.256 0.000 2.239 288 C HN 0.983 nan 8.230 nan 0.000 0.488 289 N N 4.477 123.105 118.700 -0.121 0.000 2.453 289 N HA 0.058 4.801 4.740 0.005 0.000 0.270 289 N C -0.306 175.272 175.510 0.113 0.000 1.195 289 N CA -0.540 52.516 53.050 0.009 0.000 0.902 289 N CB -0.281 38.194 38.487 -0.019 0.000 1.186 289 N HN 0.606 nan 8.380 nan 0.000 0.510 290 F N 2.113 122.028 119.950 -0.059 0.000 2.623 290 F HA -0.013 4.516 4.527 0.003 0.000 0.386 290 F C 0.395 176.184 175.800 -0.018 0.000 1.068 290 F CA -0.008 57.980 58.000 -0.021 0.000 1.265 290 F CB 0.411 39.340 39.000 -0.118 0.000 1.026 290 F HN 0.112 nan 8.300 nan 0.000 0.568 291 D N 3.917 124.118 120.400 -0.331 0.000 2.412 291 D HA 0.129 4.772 4.640 0.005 0.000 0.224 291 D C 0.974 177.043 176.300 -0.385 0.000 1.093 291 D CA 0.227 53.955 54.000 -0.454 0.000 0.850 291 D CB 1.257 42.058 40.800 0.001 0.000 1.046 291 D HN 0.563 nan 8.370 nan 0.000 0.507 292 S N 2.032 117.611 115.700 -0.201 0.000 2.383 292 S HA -0.173 4.300 4.470 0.005 0.000 0.229 292 S C 1.833 176.480 174.600 0.079 0.000 1.030 292 S CA 0.916 59.115 58.200 -0.000 0.000 1.002 292 S CB -0.146 63.100 63.200 0.077 0.000 0.829 292 S HN 0.319 nan 8.310 nan 0.000 0.467 293 S N -0.229 115.544 115.700 0.121 0.000 2.419 293 S HA -0.003 4.470 4.470 0.005 0.000 0.233 293 S C 0.981 175.722 174.600 0.234 0.000 1.016 293 S CA 0.927 59.206 58.200 0.132 0.000 0.974 293 S CB -0.364 62.880 63.200 0.072 0.000 0.786 293 S HN 0.774 nan 8.310 nan 0.000 0.492 294 W N 1.713 123.016 121.300 0.004 0.000 3.177 294 W HA 0.364 5.029 4.660 0.009 0.000 0.309 294 W C 0.284 176.825 176.519 0.037 0.000 1.224 294 W CA -0.603 56.761 57.345 0.031 0.000 1.718 294 W CB 0.010 29.491 29.460 0.035 0.000 1.078 294 W HN 0.035 nan 8.180 nan 0.000 0.618 295 S N -0.713 115.080 115.700 0.154 0.000 2.665 295 S HA 0.460 4.933 4.470 0.005 0.000 0.235 295 S C 0.781 175.556 174.600 0.293 0.000 1.084 295 S CA 0.040 58.331 58.200 0.151 0.000 1.151 295 S CB 0.436 63.615 63.200 -0.035 0.000 1.151 295 S HN 0.238 nan 8.310 nan 0.000 0.461 296 G N 0.814 109.797 108.800 0.306 0.000 2.175 296 G HA2 0.184 4.146 3.960 0.005 0.000 0.244 296 G HA3 0.184 4.146 3.960 0.005 0.000 0.244 296 G C 0.739 175.959 174.900 0.534 0.000 0.982 296 G CA -0.013 45.371 45.100 0.474 0.000 0.641 296 G HN 1.718 nan 8.290 nan 0.000 0.527 297 G N -0.789 108.214 108.800 0.339 0.000 2.725 297 G HA2 0.120 4.083 3.960 0.005 0.000 0.220 297 G HA3 0.120 4.083 3.960 0.005 0.000 0.220 297 G C -0.896 174.146 174.900 0.237 0.000 1.357 297 G CA 0.267 45.543 45.100 0.293 0.000 0.866 297 G HN 0.614 nan 8.290 nan 0.000 0.548 298 P HA -0.082 nan 4.420 nan 0.000 0.216 298 P C 2.114 179.361 177.300 -0.089 0.000 1.153 298 P CA 2.696 65.680 63.100 -0.193 0.000 0.858 298 P CB -0.134 31.232 31.700 -0.557 0.000 0.789 299 T N -0.977 113.676 114.554 0.166 0.000 2.759 299 T HA -0.179 4.174 4.350 0.005 0.000 0.269 299 T C 1.813 176.392 174.700 -0.202 0.000 1.042 299 T CA 1.770 63.874 62.100 0.006 0.000 1.140 299 T CB -0.803 67.953 68.868 -0.186 0.000 0.864 299 T HN 0.092 nan 8.240 nan 0.000 0.455 300 A N -0.231 122.561 122.820 -0.046 0.000 1.898 300 A HA 0.027 4.350 4.320 0.005 0.000 0.214 300 A C 2.022 179.766 177.584 0.268 0.000 1.183 300 A CA 0.944 53.033 52.037 0.086 0.000 0.622 300 A CB -1.025 18.227 19.000 0.420 0.000 0.824 300 A HN 0.673 nan 8.150 nan 0.000 0.444 301 W N 0.799 122.185 121.300 0.145 0.000 2.358 301 W HA -0.146 4.517 4.660 0.004 0.000 0.303 301 W C 1.626 178.137 176.519 -0.014 0.000 1.208 301 W CA 1.860 59.316 57.345 0.184 0.000 1.274 301 W CB -0.168 29.300 29.460 0.013 0.000 1.138 301 W HN 0.245 nan 8.180 nan 0.000 0.515 302 L N 0.301 121.606 121.223 0.138 0.000 2.191 302 L HA -0.159 4.183 4.340 0.005 0.000 0.212 302 L C 2.531 179.321 176.870 -0.134 0.000 1.103 302 L CA 1.199 56.017 54.840 -0.037 0.000 0.769 302 L CB -0.677 41.291 42.059 -0.152 0.000 0.908 302 L HN -0.024 nan 8.230 nan 0.000 0.438 303 R N -0.945 119.473 120.500 -0.137 0.000 2.090 303 R HA -0.072 4.271 4.340 0.005 0.000 0.228 303 R C 2.252 178.427 176.300 -0.209 0.000 1.110 303 R CA 1.578 57.584 56.100 -0.156 0.000 0.973 303 R CB -0.479 29.723 30.300 -0.164 0.000 0.869 303 R HN 0.238 nan 8.270 nan 0.000 0.440 304 T N 0.990 115.363 114.554 -0.301 0.000 2.788 304 T HA -0.105 4.248 4.350 0.005 0.000 0.268 304 T C 1.897 176.343 174.700 -0.423 0.000 1.044 304 T CA 1.319 63.156 62.100 -0.438 0.000 1.139 304 T CB -0.134 68.325 68.868 -0.682 0.000 0.867 304 T HN 0.358 nan 8.240 nan 0.000 0.454 305 A N 1.514 124.031 122.820 -0.506 0.000 1.877 305 A HA 0.160 4.483 4.320 0.005 0.000 0.216 305 A C 2.665 180.234 177.584 -0.025 0.000 1.186 305 A CA 1.808 53.638 52.037 -0.346 0.000 0.620 305 A CB -1.180 17.577 19.000 -0.405 0.000 0.822 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 A N 0.074 122.842 122.820 -0.088 0.000 1.883 306 A HA -0.157 4.166 4.320 0.005 0.000 0.217 306 A C 2.131 179.674 177.584 -0.069 0.000 1.186 306 A CA 1.705 53.700 52.037 -0.070 0.000 0.624 306 A CB -0.709 18.247 19.000 -0.074 0.000 0.822 306 A HN 0.515 nan 8.150 nan 0.000 0.444 307 I N -0.280 120.245 120.570 -0.076 0.000 2.226 307 I HA -0.298 3.875 4.170 0.005 0.000 0.245 307 I C 2.941 179.093 176.117 0.059 0.000 1.100 307 I CA 1.077 62.368 61.300 -0.016 0.000 1.374 307 I CB -0.351 37.617 38.000 -0.055 0.000 1.057 307 I HN 0.368 nan 8.210 nan 0.000 0.413 308 A N 0.842 123.658 122.820 -0.005 0.000 1.972 308 A HA -0.235 4.088 4.320 0.005 0.000 0.219 308 A C 2.445 180.057 177.584 0.047 0.000 1.169 308 A CA 2.368 54.430 52.037 0.043 0.000 0.635 308 A CB -1.177 17.834 19.000 0.018 0.000 0.810 308 A HN 0.557 nan 8.150 nan 0.000 0.446 309 T N -1.534 112.967 114.554 -0.088 0.000 2.788 309 T HA -0.173 4.180 4.350 0.005 0.000 0.268 309 T C 1.995 176.618 174.700 -0.129 0.000 1.044 309 T CA 1.982 63.936 62.100 -0.244 0.000 1.139 309 T CB -0.912 67.747 68.868 -0.348 0.000 0.867 309 T HN 0.759 nan 8.240 nan 0.000 0.454 310 S N -0.208 115.432 115.700 -0.100 0.000 2.515 310 S HA 0.014 4.487 4.470 0.005 0.000 0.231 310 S C 1.268 175.733 174.600 -0.224 0.000 0.987 310 S CA 0.083 58.184 58.200 -0.165 0.000 0.936 310 S CB -0.732 62.345 63.200 -0.206 0.000 0.766 310 S HN 0.653 nan 8.310 nan 0.000 0.528 311 Y N 1.103 121.353 120.300 -0.082 0.000 2.481 311 Y HA 0.282 4.835 4.550 0.005 0.000 0.247 311 Y C 0.027 175.894 175.900 -0.054 0.000 1.151 311 Y CA -0.606 57.455 58.100 -0.065 0.000 1.238 311 Y CB 0.360 38.777 38.460 -0.071 0.000 1.179 311 Y HN 0.111 nan 8.280 nan 0.000 0.524 312 D N -0.082 120.355 120.400 0.061 0.000 2.837 312 D HA -0.149 4.494 4.640 0.005 0.000 0.230 312 D C -0.713 175.618 176.300 0.052 0.000 1.152 312 D CA 0.553 54.571 54.000 0.030 0.000 0.736 312 D CB -1.345 39.469 40.800 0.024 0.000 1.084 312 D HN -0.001 nan 8.370 nan 0.000 0.429 313 V N 0.470 120.424 119.914 0.066 0.000 2.472 313 V HA 0.225 4.348 4.120 0.005 0.000 0.290 313 V C 0.987 177.119 176.094 0.063 0.000 1.037 313 V CA -0.597 61.718 62.300 0.024 0.000 0.908 313 V CB 2.027 33.825 31.823 -0.042 0.000 0.985 313 V HN 0.018 nan 8.190 nan 0.000 0.454 317 H N -0.170 119.015 119.070 0.192 0.000 3.163 317 H HA 0.218 4.777 4.556 0.005 0.000 0.322 317 H C -1.340 174.050 175.328 0.103 0.000 1.047 317 H CA -0.459 55.691 56.048 0.170 0.000 1.418 317 H CB 1.021 30.777 29.762 -0.009 0.000 2.016 317 H HN 0.732 nan 8.280 nan 0.000 0.454 318 H N 5.825 124.960 119.070 0.108 0.000 3.138 318 H HA 0.031 4.590 4.556 0.005 0.000 0.275 318 H C 0.442 175.849 175.328 0.131 0.000 0.997 318 H CA 1.173 57.267 56.048 0.076 0.000 1.460 318 H CB 0.521 30.273 29.762 -0.017 0.000 1.524 318 H HN 0.903 nan 8.280 nan 0.000 0.532 319 E N 3.633 123.677 120.200 -0.259 0.000 3.647 319 E HA -0.350 4.003 4.350 0.005 0.000 0.326 319 E C -0.392 176.010 176.600 -0.331 0.000 1.559 319 E CA 0.990 57.135 56.400 -0.425 0.000 2.118 319 E CB -0.637 28.699 29.700 -0.607 0.000 1.903 319 E HN 0.788 nan 8.360 nan 0.000 0.435 320 E N -0.621 119.384 120.200 -0.325 0.000 2.271 320 E HA -0.160 4.193 4.350 0.005 0.000 0.223 320 E C -1.514 174.791 176.600 -0.492 0.000 1.223 320 E CA 1.082 57.290 56.400 -0.320 0.000 0.704 320 E CB -1.298 28.255 29.700 -0.245 0.000 1.194 320 E HN 0.518 nan 8.360 nan 0.000 0.375 321 P HA -0.242 nan 4.420 nan 0.000 0.219 321 P C 1.513 178.423 177.300 -0.650 0.000 1.146 321 P CA 1.432 64.007 63.100 -0.874 0.000 0.808 321 P CB 0.104 30.834 31.700 -1.616 0.000 0.779 322 Q N -0.014 119.536 119.800 -0.417 0.000 2.500 322 Q HA -0.038 4.305 4.340 0.005 0.000 0.213 322 Q C 1.624 177.771 176.000 0.245 0.000 0.974 322 Q CA 1.041 56.838 55.803 -0.011 0.000 0.918 322 Q CB -0.860 27.687 28.738 -0.319 0.000 0.980 322 Q HN 0.245 nan 8.270 nan 0.000 0.505 323 V N 0.369 120.250 119.914 -0.055 0.000 3.305 323 V HA -0.028 4.095 4.120 0.005 0.000 0.247 323 V C 2.104 178.077 176.094 -0.202 0.000 1.426 323 V CA 1.234 63.522 62.300 -0.021 0.000 1.162 323 V CB 0.419 32.167 31.823 -0.125 0.000 0.961 323 V HN 0.490 nan 8.190 nan 0.000 0.449 324 S N 0.776 116.163 115.700 -0.520 0.000 2.419 324 S HA -0.211 4.262 4.470 0.005 0.000 0.233 324 S C 2.018 176.418 174.600 -0.333 0.000 1.016 324 S CA 2.054 59.843 58.200 -0.684 0.000 0.974 324 S CB -0.966 61.709 63.200 -0.876 0.000 0.786 324 S HN 0.834 nan 8.310 nan 0.000 0.492 325 T N -0.258 114.174 114.554 -0.202 0.000 2.746 325 T HA -0.171 4.182 4.350 0.005 0.000 0.267 325 T C 1.787 176.434 174.700 -0.088 0.000 1.039 325 T CA 1.470 63.486 62.100 -0.140 0.000 1.142 325 T CB -0.934 67.882 68.868 -0.087 0.000 0.866 325 T HN 0.568 nan 8.240 nan 0.000 0.444 326 H N 1.191 120.308 119.070 0.079 0.000 2.333 326 H HA 0.190 4.749 4.556 0.005 0.000 0.302 326 H C 2.470 177.977 175.328 0.298 0.000 1.075 326 H CA 1.373 57.571 56.048 0.249 0.000 1.348 326 H CB -0.279 29.653 29.762 0.284 0.000 1.393 326 H HN 0.310 nan 8.280 nan 0.000 0.509 327 L N 0.465 121.770 121.223 0.137 0.000 1.989 327 L HA -0.216 4.127 4.340 0.005 0.000 0.211 327 L C 2.763 179.553 176.870 -0.133 0.000 1.071 327 L CA 1.053 55.693 54.840 -0.333 0.000 0.749 327 L CB -0.558 40.740 42.059 -1.268 0.000 0.890 327 L HN 0.156 nan 8.230 nan 0.000 0.431 328 L N -0.531 120.605 121.223 -0.144 0.000 2.017 328 L HA -0.198 4.144 4.340 0.005 0.000 0.208 328 L C 2.854 179.808 176.870 0.142 0.000 1.073 328 L CA 1.212 56.093 54.840 0.069 0.000 0.745 328 L CB -0.718 41.356 42.059 0.024 0.000 0.894 328 L HN 0.259 nan 8.230 nan 0.000 0.432 329 A N 0.029 122.920 122.820 0.117 0.000 1.972 329 A HA -0.206 4.116 4.320 0.005 0.000 0.219 329 A C 2.503 180.271 177.584 0.306 0.000 1.169 329 A CA 1.817 53.943 52.037 0.147 0.000 0.635 329 A CB -0.652 18.349 19.000 0.001 0.000 0.810 329 A HN 0.535 nan 8.150 nan 0.000 0.446 330 S N -0.850 115.072 115.700 0.370 0.000 2.419 330 S HA -0.069 4.404 4.470 0.005 0.000 0.233 330 S C 0.844 175.674 174.600 0.384 0.000 1.016 330 S CA 0.505 58.964 58.200 0.430 0.000 0.974 330 S CB -0.239 63.238 63.200 0.461 0.000 0.786 330 S HN 0.527 nan 8.310 nan 0.000 0.492 331 Q N 1.679 121.673 119.800 0.325 0.000 2.241 331 Q HA 0.343 4.686 4.340 0.005 0.000 0.254 331 Q C -1.913 174.127 176.000 0.067 0.000 0.917 331 Q CA -2.495 53.464 55.803 0.260 0.000 0.919 331 Q CB 1.259 30.138 28.738 0.236 0.000 1.237 331 Q HN 0.201 nan 8.270 nan 0.000 0.434 332 P HA -0.148 nan 4.420 nan 0.000 0.222 332 P C 0.438 177.471 177.300 -0.445 0.000 1.147 332 P CA 1.494 63.946 63.100 -1.081 0.000 0.790 332 P CB 0.279 31.579 31.700 -0.666 0.000 0.780 333 H N -1.797 117.111 119.070 -0.270 0.000 2.528 333 H HA 0.445 5.004 4.556 0.005 0.000 0.282 333 H C 0.695 176.013 175.328 -0.016 0.000 1.097 333 H CA -0.920 55.053 56.048 -0.125 0.000 1.121 333 H CB -0.957 28.744 29.762 -0.101 0.000 1.590 333 H HN -0.108 nan 8.280 nan 0.000 0.553 334 G N 0.891 109.679 108.800 -0.021 0.000 2.527 334 G HA2 0.311 4.274 3.960 0.005 0.000 0.248 334 G HA3 0.311 4.274 3.960 0.005 0.000 0.248 334 G C 0.722 175.674 174.900 0.086 0.000 1.231 334 G CA 0.396 45.513 45.100 0.029 0.000 0.838 334 G HN 0.473 nan 8.290 nan 0.000 0.570 335 T N -0.742 113.884 114.554 0.120 0.000 3.507 335 T HA 0.454 4.807 4.350 0.005 0.000 0.197 335 T C 0.535 175.310 174.700 0.126 0.000 0.847 335 T CA 0.811 63.007 62.100 0.161 0.000 1.531 335 T CB -0.213 68.831 68.868 0.294 0.000 1.834 335 T HN 0.968 nan 8.240 nan 0.000 0.433 336 I N 0.300 120.963 120.570 0.155 0.000 2.647 336 I HA 0.882 5.055 4.170 0.005 0.000 0.295 336 I C -0.378 175.753 176.117 0.024 0.000 1.078 336 I CA -1.926 59.400 61.300 0.043 0.000 1.048 336 I CB 1.543 39.514 38.000 -0.047 0.000 1.239 336 I HN 0.640 nan 8.210 nan 0.000 0.421 337 A N 4.199 126.976 122.820 -0.072 0.000 2.271 337 A HA 0.846 5.169 4.320 0.005 0.000 0.288 337 A C -0.279 177.181 177.584 -0.206 0.000 1.094 337 A CA -0.419 51.528 52.037 -0.150 0.000 0.828 337 A CB 0.397 19.263 19.000 -0.223 0.000 1.091 337 A HN 0.856 nan 8.150 nan 0.000 0.493 338 E N -0.750 119.279 120.200 -0.284 0.000 2.367 338 E HA 0.605 4.958 4.350 0.005 0.000 0.273 338 E C -0.883 175.413 176.600 -0.508 0.000 0.903 338 E CA -0.891 55.304 56.400 -0.343 0.000 0.764 338 E CB 1.642 31.178 29.700 -0.273 0.000 1.252 338 E HN 0.976 nan 8.360 nan 0.000 0.446 339 C N -0.748 118.256 119.300 -0.493 0.000 3.340 339 C HA 0.772 5.235 4.460 0.005 0.000 0.333 339 C C -1.135 173.639 174.990 -0.360 0.000 1.464 339 C CA -0.924 57.788 59.018 -0.511 0.000 1.337 339 C CB 0.131 27.567 27.740 -0.506 0.000 1.740 339 C HN 0.715 nan 8.230 nan 0.000 0.450 340 F N 0.152 120.179 119.950 0.129 0.000 2.450 340 F HA 0.494 5.023 4.527 0.004 0.000 0.328 340 F C 0.993 177.082 175.800 0.482 0.000 1.068 340 F CA -0.171 57.987 58.000 0.263 0.000 1.007 340 F CB 0.499 39.653 39.000 0.257 0.000 1.251 340 F HN 0.803 nan 8.300 nan 0.000 0.492 341 H N 3.016 122.414 119.070 0.548 0.000 2.815 341 H HA 0.104 4.663 4.556 0.005 0.000 0.350 341 H C -1.916 173.533 175.328 0.202 0.000 1.080 341 H CA -1.690 54.593 56.048 0.392 0.000 1.433 341 H CB 1.439 31.449 29.762 0.413 0.000 1.432 341 H HN 0.224 nan 8.280 nan 0.000 0.592 342 P HA -0.178 nan 4.420 nan 0.000 0.218 342 P C 0.846 178.203 177.300 0.094 0.000 1.154 342 P CA 1.780 64.639 63.100 -0.402 0.000 0.872 342 P CB 0.275 31.451 31.700 -0.874 0.000 0.790 343 D N -2.063 118.554 120.400 0.361 0.000 2.311 343 D HA -0.143 4.500 4.640 0.005 0.000 0.212 343 D C 1.965 178.269 176.300 0.008 0.000 0.972 343 D CA 0.876 54.912 54.000 0.061 0.000 0.887 343 D CB -0.230 40.466 40.800 -0.174 0.000 0.915 343 D HN 0.146 nan 8.370 nan 0.000 0.497 344 R N -0.350 120.212 120.500 0.103 0.000 2.250 344 R HA 0.051 4.394 4.340 0.005 0.000 0.194 344 R C -0.510 175.757 176.300 -0.055 0.000 0.927 344 R CA 0.149 56.239 56.100 -0.015 0.000 1.052 344 R CB 0.695 31.003 30.300 0.012 0.000 1.055 344 R HN -0.049 nan 8.270 nan 0.000 0.537 345 D N 0.708 121.198 120.400 0.151 0.000 2.420 345 D HA 0.190 4.832 4.640 0.005 0.000 0.255 345 D C -1.773 174.652 176.300 0.209 0.000 1.185 345 D CA -2.212 51.892 54.000 0.173 0.000 0.904 345 D CB 1.962 43.027 40.800 0.441 0.000 1.102 345 D HN -0.056 nan 8.370 nan 0.000 0.534 346 P HA -0.118 nan 4.420 nan 0.000 0.219 346 P C 1.316 178.512 177.300 -0.173 0.000 1.150 346 P CA 0.547 63.552 63.100 -0.159 0.000 0.814 346 P CB 0.206 31.713 31.700 -0.323 0.000 0.787 347 F N -0.301 119.637 119.950 -0.020 0.000 2.026 347 F HA -0.154 4.375 4.527 0.004 0.000 0.296 347 F C 2.854 178.585 175.800 -0.115 0.000 1.133 347 F CA 0.961 58.867 58.000 -0.156 0.000 1.188 347 F CB -2.032 36.851 39.000 -0.194 0.000 0.968 347 F HN 0.008 nan 8.300 nan 0.000 0.476 348 W N -0.344 120.990 121.300 0.058 0.000 2.342 348 W HA -0.247 4.416 4.660 0.005 0.000 0.297 348 W C 1.545 177.838 176.519 -0.376 0.000 1.213 348 W CA 1.564 58.784 57.345 -0.208 0.000 1.251 348 W CB -0.687 28.555 29.460 -0.363 0.000 1.136 348 W HN 0.169 nan 8.180 nan 0.000 0.526 349 W N 0.717 121.902 121.300 -0.191 0.000 3.003 349 W HA 0.078 4.740 4.660 0.004 0.000 0.257 349 W C 0.700 177.003 176.519 -0.360 0.000 1.308 349 W CA -0.056 57.089 57.345 -0.332 0.000 1.529 349 W CB -0.365 29.009 29.460 -0.143 0.000 1.115 349 W HN -0.309 nan 8.180 nan 0.000 0.659 353 T N -0.677 113.806 114.554 -0.119 0.000 3.081 353 T HA 0.030 4.382 4.350 0.005 0.000 0.255 353 T C 0.790 175.466 174.700 -0.040 0.000 1.113 353 T CA 0.681 62.738 62.100 -0.071 0.000 1.082 353 T CB -0.216 68.650 68.868 -0.003 0.000 0.939 353 T HN 0.686 nan 8.240 nan 0.000 0.506 354 N N 1.046 119.739 118.700 -0.011 0.000 2.480 354 N HA 0.096 4.839 4.740 0.005 0.000 0.281 354 N C -0.180 175.366 175.510 0.060 0.000 1.381 354 N CA -0.630 52.451 53.050 0.051 0.000 0.903 354 N CB -0.065 38.500 38.487 0.130 0.000 1.274 354 N HN 0.411 nan 8.380 nan 0.000 0.505 355 R N 1.542 121.953 120.500 -0.148 0.000 2.401 355 R HA 0.256 4.599 4.340 0.005 0.000 0.299 355 R C -2.079 174.168 176.300 -0.088 0.000 1.064 355 R CA -0.702 55.223 56.100 -0.292 0.000 1.000 355 R CB 0.120 29.951 30.300 -0.782 0.000 0.973 355 R HN 0.009 nan 8.270 nan 0.000 0.438 356 P HA -0.084 nan 4.420 nan 0.000 0.265 356 P C -1.188 176.132 177.300 0.033 0.000 1.187 356 P CA 0.192 63.334 63.100 0.070 0.000 0.766 356 P CB 0.486 32.258 31.700 0.119 0.000 0.820 357 K N 3.693 124.115 120.400 0.037 0.000 2.258 357 K HA 0.218 4.541 4.320 0.005 0.000 0.284 357 K C -0.161 176.475 176.600 0.060 0.000 1.051 357 K CA -0.501 55.816 56.287 0.050 0.000 0.923 357 K CB 0.159 32.684 32.500 0.042 0.000 1.046 357 K HN 0.400 nan 8.250 nan 0.000 0.474 358 L N 3.761 125.036 121.223 0.087 0.000 2.514 358 L HA -0.011 4.331 4.340 0.005 0.000 0.280 358 L C 0.495 177.401 176.870 0.060 0.000 1.223 358 L CA 0.531 55.420 54.840 0.081 0.000 0.864 358 L CB 0.104 42.235 42.059 0.120 0.000 1.118 358 L HN 0.763 nan 8.230 nan 0.000 0.494 359 N N 2.982 121.707 118.700 0.041 0.000 2.549 359 N HA 0.133 4.876 4.740 0.005 0.000 0.290 359 N C -0.694 174.831 175.510 0.025 0.000 1.122 359 N CA -0.508 52.561 53.050 0.031 0.000 0.885 359 N CB 0.640 39.138 38.487 0.018 0.000 1.455 359 N HN 0.675 nan 8.380 nan 0.000 0.521 360 N N 2.614 121.334 118.700 0.033 0.000 2.747 360 N HA -0.177 4.566 4.740 0.005 0.000 0.249 360 N C 0.757 176.287 175.510 0.033 0.000 1.107 360 N CA 1.450 54.520 53.050 0.032 0.000 0.707 360 N CB -1.310 37.188 38.487 0.018 0.000 1.054 360 N HN 1.047 nan 8.380 nan 0.000 0.555 361 G N -2.109 106.718 108.800 0.045 0.000 2.179 361 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 361 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 361 G C 0.179 175.082 174.900 0.004 0.000 0.977 361 G CA 0.937 46.058 45.100 0.034 0.000 0.641 361 G HN 0.512 nan 8.290 nan 0.000 0.533 362 T N 0.476 115.033 114.554 0.004 0.000 2.855 362 T HA 0.646 4.999 4.350 0.005 0.000 0.281 362 T C -0.194 174.501 174.700 -0.008 0.000 1.007 362 T CA -0.369 61.722 62.100 -0.015 0.000 1.009 362 T CB 2.438 71.290 68.868 -0.026 0.000 0.983 362 T HN 0.650 nan 8.240 nan 0.000 0.455 363 L N 2.569 123.779 121.223 -0.023 0.000 2.313 363 L HA 0.617 4.960 4.340 0.005 0.000 0.283 363 L C -0.538 176.298 176.870 -0.057 0.000 1.013 363 L CA -0.312 54.524 54.840 -0.007 0.000 0.816 363 L CB 1.328 43.402 42.059 0.025 0.000 1.236 363 L HN 0.590 nan 8.230 nan 0.000 0.419 364 T N 5.583 120.102 114.554 -0.058 0.000 2.859 364 T HA 0.503 4.856 4.350 0.005 0.000 0.281 364 T C -0.190 174.427 174.700 -0.138 0.000 1.005 364 T CA -0.406 61.615 62.100 -0.133 0.000 1.025 364 T CB 1.406 70.207 68.868 -0.111 0.000 0.977 364 T HN 0.419 nan 8.240 nan 0.000 0.458 365 L N 2.718 123.762 121.223 -0.299 0.000 2.325 365 L HA 0.474 4.817 4.340 0.005 0.000 0.279 365 L C 1.127 177.898 176.870 -0.164 0.000 1.054 365 L CA -0.731 53.935 54.840 -0.289 0.000 0.804 365 L CB 1.501 43.206 42.059 -0.591 0.000 1.200 365 L HN 0.783 nan 8.230 nan 0.000 0.436 366 S N 0.060 115.757 115.700 -0.004 0.000 2.640 366 S HA 0.161 4.634 4.470 0.005 0.000 0.262 366 S C 0.226 174.975 174.600 0.248 0.000 1.232 366 S CA -0.632 57.618 58.200 0.084 0.000 0.988 366 S CB 0.925 64.158 63.200 0.055 0.000 1.034 366 S HN 0.590 nan 8.310 nan 0.000 0.569 367 D N -0.030 120.478 120.400 0.180 0.000 2.342 367 D HA 0.192 4.835 4.640 0.005 0.000 0.221 367 D C -0.044 176.276 176.300 0.033 0.000 1.101 367 D CA -0.052 54.040 54.000 0.152 0.000 0.837 367 D CB -0.058 40.803 40.800 0.102 0.000 0.938 367 D HN 0.248 nan 8.370 nan 0.000 0.508 368 R N 1.682 122.195 120.500 0.023 0.000 2.502 368 R HA 0.098 4.441 4.340 0.005 0.000 0.292 368 R C -2.292 173.950 176.300 -0.096 0.000 0.998 368 R CA -1.255 54.824 56.100 -0.035 0.000 1.056 368 R CB -0.423 29.850 30.300 -0.045 0.000 0.939 368 R HN 0.028 nan 8.270 nan 0.000 0.411 369 P HA -0.031 nan 4.420 nan 0.000 0.266 369 P C 0.645 177.822 177.300 -0.204 0.000 1.193 369 P CA 0.854 63.862 63.100 -0.153 0.000 0.770 369 P CB 0.543 32.178 31.700 -0.107 0.000 0.836 370 G N 1.274 109.912 108.800 -0.270 0.000 2.547 370 G HA2 -0.314 3.649 3.960 0.005 0.000 0.271 370 G HA3 -0.314 3.649 3.960 0.005 0.000 0.271 370 G C 0.544 175.131 174.900 -0.523 0.000 1.209 370 G CA -0.001 44.902 45.100 -0.328 0.000 0.959 370 G HN 0.472 nan 8.290 nan 0.000 0.563 371 L N 2.377 123.293 121.223 -0.511 0.000 2.201 371 L HA 0.312 4.655 4.340 0.005 0.000 0.212 371 L C 2.790 179.140 176.870 -0.867 0.000 1.105 371 L CA 2.622 56.992 54.840 -0.784 0.000 0.775 371 L CB -1.017 40.810 42.059 -0.386 0.000 0.913 371 L HN 2.363 nan 8.230 nan 0.000 0.440 372 G N -1.832 106.682 108.800 -0.477 0.000 2.179 372 G HA2 -0.316 3.647 3.960 0.005 0.000 0.257 372 G HA3 -0.316 3.647 3.960 0.005 0.000 0.257 372 G C -0.044 174.738 174.900 -0.197 0.000 1.010 372 G CA 0.242 45.145 45.100 -0.328 0.000 0.736 372 G HN 0.373 nan 8.290 nan 0.000 0.513 373 W N -0.115 121.227 121.300 0.069 0.000 2.438 373 W HA 0.575 5.238 4.660 0.004 0.000 0.324 373 W C -0.220 176.338 176.519 0.065 0.000 1.119 373 W CA -1.188 56.197 57.345 0.066 0.000 1.221 373 W CB 1.174 30.681 29.460 0.078 0.000 1.253 373 W HN -0.060 nan 8.180 nan 0.000 0.555 374 D N 3.303 123.904 120.400 0.335 0.000 2.427 374 D HA 0.294 4.937 4.640 0.005 0.000 0.226 374 D C -0.223 176.162 176.300 0.142 0.000 1.076 374 D CA -0.223 53.907 54.000 0.216 0.000 0.849 374 D CB 1.026 41.926 40.800 0.167 0.000 1.052 374 D HN 0.075 nan 8.370 nan 0.000 0.515 375 L N 1.988 123.282 121.223 0.119 0.000 2.417 375 L HA 0.216 4.559 4.340 0.005 0.000 0.268 375 L C 1.174 177.971 176.870 -0.121 0.000 1.158 375 L CA -0.355 54.435 54.840 -0.084 0.000 0.819 375 L CB 0.707 42.583 42.059 -0.305 0.000 1.112 375 L HN 0.239 nan 8.230 nan 0.000 0.458 376 N N 1.552 120.166 118.700 -0.144 0.000 2.482 376 N HA 0.039 4.782 4.740 0.005 0.000 0.242 376 N C 0.192 175.674 175.510 -0.047 0.000 1.100 376 N CA -0.464 52.576 53.050 -0.016 0.000 0.946 376 N CB 0.452 38.949 38.487 0.018 0.000 1.227 376 N HN 0.530 nan 8.380 nan 0.000 0.508 377 W N 2.191 123.557 121.300 0.109 0.000 2.611 377 W HA -0.021 4.642 4.660 0.005 0.000 0.251 377 W C 1.368 177.940 176.519 0.087 0.000 1.265 377 W CA -0.084 57.322 57.345 0.100 0.000 1.295 377 W CB 0.270 29.776 29.460 0.076 0.000 1.129 377 W HN 0.566 nan 8.180 nan 0.000 0.630 378 D N -1.598 118.947 120.400 0.241 0.000 2.162 378 D HA -0.183 4.459 4.640 0.005 0.000 0.203 378 D C 1.673 178.038 176.300 0.109 0.000 0.967 378 D CA 1.033 55.126 54.000 0.154 0.000 0.840 378 D CB -0.684 40.194 40.800 0.130 0.000 0.972 378 D HN 0.170 nan 8.370 nan 0.000 0.482 379 Y N 1.379 121.695 120.300 0.026 0.000 2.163 379 Y HA -0.090 4.463 4.550 0.004 0.000 0.288 379 Y C 2.139 178.064 175.900 0.043 0.000 1.136 379 Y CA 1.192 59.318 58.100 0.043 0.000 1.147 379 Y CB -0.252 38.250 38.460 0.069 0.000 0.987 379 Y HN -0.120 nan 8.280 nan 0.000 0.509 380 I N 0.007 120.644 120.570 0.113 0.000 2.163 380 I HA -0.344 3.829 4.170 0.005 0.000 0.243 380 I C 1.845 177.972 176.117 0.016 0.000 1.085 380 I CA 1.741 63.056 61.300 0.025 0.000 1.347 380 I CB -0.477 37.443 38.000 -0.132 0.000 1.044 380 I HN 0.211 nan 8.210 nan 0.000 0.408 381 D N 0.241 120.673 120.400 0.053 0.000 2.218 381 D HA -0.191 4.451 4.640 0.005 0.000 0.204 381 D C 2.161 178.394 176.300 -0.112 0.000 0.976 381 D CA 1.069 55.088 54.000 0.031 0.000 0.853 381 D CB -0.099 40.747 40.800 0.076 0.000 0.939 381 D HN 0.440 nan 8.370 nan 0.000 0.481 382 Q N -1.006 118.622 119.800 -0.286 0.000 2.083 382 Q HA -0.100 4.243 4.340 0.005 0.000 0.198 382 Q C 0.758 176.302 176.000 -0.759 0.000 0.969 382 Q CA 0.956 56.391 55.803 -0.612 0.000 0.838 382 Q CB 0.201 28.358 28.738 -0.969 0.000 0.900 382 Q HN 0.352 nan 8.270 nan 0.000 0.436 383 Y N -0.388 119.782 120.300 -0.218 0.000 2.584 383 Y HA 0.204 4.757 4.550 0.005 0.000 0.254 383 Y C -0.080 175.796 175.900 -0.039 0.000 1.177 383 Y CA -0.570 57.432 58.100 -0.162 0.000 1.216 383 Y CB 0.183 38.466 38.460 -0.295 0.000 1.172 383 Y HN 0.004 nan 8.280 nan 0.000 0.529 384 R N 1.047 121.587 120.500 0.067 0.000 2.641 384 R HA 0.509 4.852 4.340 0.005 0.000 0.269 384 R C -0.135 176.237 176.300 0.120 0.000 1.074 384 R CA -0.270 55.895 56.100 0.108 0.000 1.133 384 R CB 0.828 31.189 30.300 0.103 0.000 1.029 384 R HN 0.014 nan 8.270 nan 0.000 0.488 385 V N -1.499 118.513 119.914 0.163 0.000 3.119 385 V HA 0.854 4.977 4.120 0.005 0.000 0.309 385 V C -0.384 175.829 176.094 0.197 0.000 1.304 385 V CA -0.307 62.101 62.300 0.180 0.000 1.057 385 V CB 1.375 33.346 31.823 0.246 0.000 1.150 385 V HN 0.983 nan 8.190 nan 0.000 0.474 386 S N 0.000 115.800 115.700 0.168 0.000 2.498 386 S HA 0.000 4.473 4.470 0.005 0.000 0.327 386 S CA 0.000 58.239 58.200 0.066 0.000 1.107 386 S CB 0.000 63.219 63.200 0.031 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517