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 3miz_1_A DATA FIRST_RESID 58 DATA SEQUENCE RSNTFGIITD YVSTTPYSVD IVRGIQDWAN ANGKTILIAN TGGSSEREVE DATA SEQUENCE IWKXFQSHRI DGVLYVTXYR RIVDPESGDV SIPTVXINCR PQTRELLPSI DATA SEQUENCE EPDDYQGARD LTRYLLERGH RRIGYIRLNP ILLGAELRLD AFRRTTSEFG DATA SEQUENCE LTENDLSISL GXDGPVGAEN NYVFAAATEX LKQDDRPTAI XSGNDEXAIQ DATA SEQUENCE IYIAAXALGL RIPQDVSIVG FDDFRTVTXA LKPELTTAAL PYYDLGREGA DATA SEQUENCE KWLNDLIAGE KIYPGSRVVS CKLVERSSAA F 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 58 R HA 0.000 nan 4.340 nan 0.000 0.208 58 R C 0.000 176.325 176.300 0.042 0.000 0.893 58 R CA 0.000 56.130 56.100 0.049 0.000 0.921 58 R CB 0.000 30.331 30.300 0.051 0.000 0.687 59 S N 0.571 116.302 115.700 0.052 0.000 2.501 59 S HA -0.018 4.451 4.470 -0.002 0.000 0.220 59 S C 0.605 175.216 174.600 0.019 0.000 0.997 59 S CA 0.337 58.561 58.200 0.040 0.000 0.919 59 S CB 0.027 63.260 63.200 0.054 0.000 0.778 59 S HN 0.662 nan 8.310 nan 0.000 0.523 60 N N 1.008 119.724 118.700 0.027 0.000 2.776 60 N HA -0.111 4.628 4.740 -0.002 0.000 0.250 60 N C -1.079 174.379 175.510 -0.087 0.000 1.112 60 N CA 1.354 54.384 53.050 -0.034 0.000 0.733 60 N CB -2.014 36.436 38.487 -0.061 0.000 1.097 60 N HN 0.540 nan 8.380 nan 0.000 0.558 61 T N 1.001 115.561 114.554 0.009 0.000 2.792 61 T HA 0.552 4.901 4.350 -0.002 0.000 0.280 61 T C -0.231 174.582 174.700 0.188 0.000 0.990 61 T CA -0.384 61.723 62.100 0.012 0.000 0.960 61 T CB 1.065 69.941 68.868 0.012 0.000 0.939 61 T HN -0.043 nan 8.240 nan 0.000 0.439 62 F N 1.767 121.671 119.950 -0.077 0.000 2.422 62 F HA 0.685 5.211 4.527 -0.002 0.000 0.333 62 F C 0.926 176.567 175.800 -0.264 0.000 1.095 62 F CA -1.653 56.264 58.000 -0.138 0.000 1.038 62 F CB 1.545 40.511 39.000 -0.058 0.000 1.156 62 F HN 0.634 nan 8.300 nan 0.000 0.483 63 G N 3.202 111.815 108.800 -0.313 0.000 2.415 63 G HA2 0.657 4.616 3.960 -0.002 0.000 0.327 63 G HA3 0.657 4.616 3.960 -0.002 0.000 0.327 63 G C -1.092 173.565 174.900 -0.404 0.000 1.182 63 G CA -0.564 44.122 45.100 -0.691 0.000 0.924 63 G HN 0.499 nan 8.290 nan 0.000 0.470 64 I N 2.211 122.678 120.570 -0.173 0.000 2.339 64 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 64 I C -0.347 175.736 176.117 -0.057 0.000 0.994 64 I CA -0.539 60.698 61.300 -0.105 0.000 1.191 64 I CB 1.857 39.819 38.000 -0.064 0.000 1.343 64 I HN 0.179 nan 8.210 nan 0.000 0.458 65 I N 5.634 126.116 120.570 -0.146 0.000 2.328 65 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 65 I C 0.220 176.100 176.117 -0.396 0.000 1.012 65 I CA -0.047 61.116 61.300 -0.229 0.000 1.195 65 I CB 1.684 39.494 38.000 -0.317 0.000 1.350 65 I HN 0.518 nan 8.210 nan 0.000 0.464 66 T N 2.850 117.203 114.554 -0.334 0.000 2.942 66 T HA 0.291 4.640 4.350 -0.002 0.000 0.289 66 T C 0.409 174.857 174.700 -0.421 0.000 1.044 66 T CA -0.541 61.331 62.100 -0.380 0.000 1.023 66 T CB 1.579 70.290 68.868 -0.263 0.000 1.123 66 T HN 0.687 nan 8.240 nan 0.000 0.512 67 D N 0.902 121.006 120.400 -0.494 0.000 2.584 67 D HA 0.036 4.675 4.640 -0.002 0.000 0.254 67 D C 0.395 176.252 176.300 -0.738 0.000 1.085 67 D CA 1.019 54.593 54.000 -0.710 0.000 0.971 67 D CB -0.418 39.803 40.800 -0.966 0.000 1.103 67 D HN 0.584 nan 8.370 nan 0.000 0.453 68 Y N 0.563 120.757 120.300 -0.176 0.000 2.774 68 Y HA 0.404 4.953 4.550 -0.002 0.000 0.305 68 Y C 1.579 177.399 175.900 -0.134 0.000 1.067 68 Y CA -0.641 57.386 58.100 -0.122 0.000 1.304 68 Y CB 0.762 39.180 38.460 -0.070 0.000 1.209 68 Y HN -0.080 nan 8.280 nan 0.000 0.543 69 V N 0.454 120.325 119.914 -0.072 0.000 2.490 69 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 69 V C 2.047 178.095 176.094 -0.076 0.000 1.061 69 V CA 2.573 64.817 62.300 -0.094 0.000 1.064 69 V CB -0.264 31.491 31.823 -0.113 0.000 0.670 69 V HN 0.671 nan 8.190 nan 0.000 0.461 70 S N -2.170 113.502 115.700 -0.046 0.000 2.522 70 S HA -0.105 4.364 4.470 -0.002 0.000 0.227 70 S C 1.731 176.312 174.600 -0.031 0.000 0.986 70 S CA 1.378 59.556 58.200 -0.036 0.000 0.929 70 S CB 0.006 63.192 63.200 -0.022 0.000 0.769 70 S HN 0.617 nan 8.310 nan 0.000 0.529 71 T N 0.431 114.971 114.554 -0.024 0.000 3.058 71 T HA 0.287 4.635 4.350 -0.002 0.000 0.278 71 T C -0.304 174.319 174.700 -0.129 0.000 0.974 71 T CA 0.019 62.095 62.100 -0.040 0.000 0.893 71 T CB 0.321 69.195 68.868 0.011 0.000 1.138 71 T HN 0.328 nan 8.240 nan 0.000 0.529 72 T N 3.972 118.415 114.554 -0.186 0.000 3.068 72 T HA 0.419 4.768 4.350 -0.002 0.000 0.364 72 T C -2.779 171.628 174.700 -0.488 0.000 1.161 72 T CA -0.854 61.002 62.100 -0.407 0.000 1.155 72 T CB 1.784 70.568 68.868 -0.140 0.000 1.060 72 T HN -0.018 nan 8.240 nan 0.000 0.513 73 P HA 0.285 nan 4.420 nan 0.000 0.254 73 P C -0.255 176.899 177.300 -0.244 0.000 1.620 73 P CA -0.259 62.623 63.100 -0.363 0.000 1.050 73 P CB -0.106 31.488 31.700 -0.177 0.000 1.539 74 Y N -1.387 118.840 120.300 -0.121 0.000 2.571 74 Y HA 0.340 4.889 4.550 -0.002 0.000 0.275 74 Y C 1.171 177.012 175.900 -0.098 0.000 1.179 74 Y CA -0.423 57.535 58.100 -0.238 0.000 1.242 74 Y CB -0.449 37.709 38.460 -0.503 0.000 1.126 74 Y HN -0.092 nan 8.280 nan 0.000 0.524 75 S N -1.321 114.321 115.700 -0.097 0.000 2.847 75 S HA 0.040 4.509 4.470 -0.002 0.000 0.254 75 S C 1.576 176.013 174.600 -0.271 0.000 1.039 75 S CA 0.335 58.303 58.200 -0.385 0.000 1.113 75 S CB -0.157 62.763 63.200 -0.467 0.000 1.092 75 S HN 0.288 nan 8.310 nan 0.000 0.620 76 V N 0.060 119.920 119.914 -0.091 0.000 2.688 76 V HA -0.160 3.959 4.120 -0.002 0.000 0.256 76 V C 1.574 177.683 176.094 0.024 0.000 1.084 76 V CA 1.934 64.215 62.300 -0.032 0.000 1.103 76 V CB -0.732 31.103 31.823 0.020 0.000 0.688 76 V HN 0.183 nan 8.190 nan 0.000 0.480 77 D N 0.563 121.009 120.400 0.076 0.000 2.221 77 D HA -0.076 4.563 4.640 -0.002 0.000 0.204 77 D C 1.874 178.277 176.300 0.171 0.000 0.982 77 D CA 1.522 55.640 54.000 0.196 0.000 0.857 77 D CB -0.266 40.727 40.800 0.323 0.000 0.934 77 D HN 0.572 nan 8.370 nan 0.000 0.475 78 I N -0.458 120.119 120.570 0.012 0.000 2.202 78 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 78 I C 2.174 178.297 176.117 0.009 0.000 1.091 78 I CA 0.547 61.846 61.300 -0.001 0.000 1.368 78 I CB -0.141 37.792 38.000 -0.112 0.000 1.058 78 I HN -0.057 nan 8.210 nan 0.000 0.410 79 V N 0.933 120.845 119.914 -0.003 0.000 2.343 79 V HA -0.289 3.829 4.120 -0.002 0.000 0.247 79 V C 2.615 178.749 176.094 0.067 0.000 1.051 79 V CA 1.939 64.249 62.300 0.016 0.000 1.036 79 V CB -0.916 30.906 31.823 -0.002 0.000 0.654 79 V HN 0.443 nan 8.190 nan 0.000 0.451 80 R N 0.539 121.109 120.500 0.116 0.000 2.091 80 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 80 R C 2.327 178.760 176.300 0.222 0.000 1.136 80 R CA 1.952 58.171 56.100 0.198 0.000 0.959 80 R CB -0.730 29.733 30.300 0.272 0.000 0.856 80 R HN 0.532 nan 8.270 nan 0.000 0.437 81 G N 1.412 110.267 108.800 0.092 0.000 2.402 81 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.216 81 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.216 81 G C 1.454 176.307 174.900 -0.077 0.000 1.162 81 G CA 0.476 45.387 45.100 -0.315 0.000 0.777 81 G HN 0.173 nan 8.290 nan 0.000 0.539 82 I N 0.794 121.375 120.570 0.018 0.000 2.142 82 I HA -0.174 3.994 4.170 -0.002 0.000 0.240 82 I C 2.729 178.956 176.117 0.182 0.000 1.078 82 I CA 1.459 62.822 61.300 0.104 0.000 1.343 82 I CB -1.180 36.868 38.000 0.082 0.000 1.046 82 I HN 0.226 nan 8.210 nan 0.000 0.405 83 Q N 1.253 121.128 119.800 0.125 0.000 2.061 83 Q HA -0.229 4.109 4.340 -0.002 0.000 0.204 83 Q C 1.790 177.857 176.000 0.113 0.000 0.984 83 Q CA 2.001 57.869 55.803 0.108 0.000 0.846 83 Q CB -0.177 28.610 28.738 0.082 0.000 0.902 83 Q HN 0.386 nan 8.270 nan 0.000 0.421 84 D N -1.103 119.382 120.400 0.142 0.000 2.104 84 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 84 D C 1.281 177.646 176.300 0.109 0.000 0.994 84 D CA 1.234 55.319 54.000 0.142 0.000 0.830 84 D CB -0.571 40.378 40.800 0.248 0.000 0.959 84 D HN 0.457 nan 8.370 nan 0.000 0.452 85 W N 1.712 123.003 121.300 -0.014 0.000 2.358 85 W HA -0.143 4.517 4.660 -0.001 0.000 0.303 85 W C 2.355 178.856 176.519 -0.030 0.000 1.208 85 W CA 2.346 59.681 57.345 -0.015 0.000 1.274 85 W CB -0.339 29.114 29.460 -0.012 0.000 1.138 85 W HN -0.033 nan 8.180 nan 0.000 0.515 86 A N 0.785 123.696 122.820 0.151 0.000 1.908 86 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 86 A C 1.818 179.251 177.584 -0.251 0.000 1.181 86 A CA 2.082 54.069 52.037 -0.083 0.000 0.627 86 A CB -1.084 17.940 19.000 0.040 0.000 0.818 86 A HN 0.451 nan 8.150 nan 0.000 0.445 87 N N 0.364 118.976 118.700 -0.147 0.000 2.244 87 N HA -0.054 4.685 4.740 -0.002 0.000 0.183 87 N C 1.549 176.939 175.510 -0.200 0.000 1.016 87 N CA 1.401 54.368 53.050 -0.139 0.000 0.866 87 N CB -0.462 37.986 38.487 -0.065 0.000 0.980 87 N HN 0.497 nan 8.380 nan 0.000 0.430 88 A N -0.049 122.602 122.820 -0.281 0.000 2.218 88 A HA 0.130 4.449 4.320 -0.002 0.000 0.209 88 A C 1.214 178.536 177.584 -0.438 0.000 1.168 88 A CA 0.345 52.199 52.037 -0.304 0.000 0.804 88 A CB 0.065 18.904 19.000 -0.268 0.000 0.834 88 A HN 0.192 nan 8.150 nan 0.000 0.482 89 N N -0.766 117.563 118.700 -0.620 0.000 2.238 89 N HA 0.174 4.913 4.740 -0.002 0.000 0.235 89 N C 0.750 176.007 175.510 -0.423 0.000 1.209 89 N CA 0.615 53.276 53.050 -0.650 0.000 0.879 89 N CB 0.952 38.659 38.487 -1.300 0.000 1.136 89 N HN 0.475 nan 8.380 nan 0.000 0.517 90 G N 1.703 110.314 108.800 -0.314 0.000 2.198 90 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 90 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 90 G C -0.064 174.705 174.900 -0.217 0.000 1.025 90 G CA 0.602 45.572 45.100 -0.215 0.000 0.769 90 G HN 0.293 nan 8.290 nan 0.000 0.507 91 K N 0.063 120.295 120.400 -0.281 0.000 2.281 91 K HA 0.698 5.017 4.320 -0.002 0.000 0.242 91 K C 0.462 176.938 176.600 -0.208 0.000 0.971 91 K CA -0.201 55.911 56.287 -0.292 0.000 0.834 91 K CB 1.554 33.732 32.500 -0.537 0.000 1.181 91 K HN 0.250 nan 8.250 nan 0.000 0.435 92 T N -1.312 113.144 114.554 -0.164 0.000 2.929 92 T HA 0.582 4.931 4.350 -0.002 0.000 0.284 92 T C -0.096 174.564 174.700 -0.067 0.000 1.014 92 T CA -0.872 61.173 62.100 -0.091 0.000 1.051 92 T CB 0.714 69.546 68.868 -0.060 0.000 1.028 92 T HN 0.202 nan 8.240 nan 0.000 0.485 93 I N 2.320 122.875 120.570 -0.025 0.000 2.465 93 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 93 I C -0.551 175.567 176.117 0.002 0.000 1.014 93 I CA -1.116 60.190 61.300 0.009 0.000 1.093 93 I CB 1.586 39.607 38.000 0.036 0.000 1.267 93 I HN 0.680 nan 8.210 nan 0.000 0.431 94 L N 6.638 127.861 121.223 -0.001 0.000 2.333 94 L HA 0.590 4.929 4.340 -0.002 0.000 0.280 94 L C -0.439 176.472 176.870 0.070 0.000 1.004 94 L CA -0.549 54.309 54.840 0.031 0.000 0.820 94 L CB 2.380 44.479 42.059 0.066 0.000 1.247 94 L HN 0.399 nan 8.230 nan 0.000 0.416 95 I N 2.716 123.321 120.570 0.060 0.000 2.412 95 I HA 0.679 4.848 4.170 -0.002 0.000 0.296 95 I C -0.042 176.096 176.117 0.035 0.000 0.987 95 I CA -0.464 60.864 61.300 0.047 0.000 1.180 95 I CB 1.988 39.982 38.000 -0.010 0.000 1.340 95 I HN 0.609 nan 8.210 nan 0.000 0.455 96 A N 4.646 127.475 122.820 0.015 0.000 2.393 96 A HA 0.653 4.972 4.320 -0.002 0.000 0.306 96 A C -1.123 176.370 177.584 -0.151 0.000 1.050 96 A CA -0.605 51.367 52.037 -0.109 0.000 0.724 96 A CB 1.480 20.319 19.000 -0.269 0.000 1.248 96 A HN 0.686 nan 8.150 nan 0.000 0.424 97 N N 0.444 119.049 118.700 -0.158 0.000 2.372 97 N HA 0.439 5.178 4.740 -0.002 0.000 0.291 97 N C 1.074 176.472 175.510 -0.186 0.000 1.024 97 N CA 0.356 53.298 53.050 -0.181 0.000 0.873 97 N CB 1.698 40.099 38.487 -0.143 0.000 1.206 97 N HN 0.611 nan 8.380 nan 0.000 0.486 98 T N 0.104 114.520 114.554 -0.230 0.000 3.054 98 T HA 0.179 4.528 4.350 -0.002 0.000 0.259 98 T C 1.362 175.956 174.700 -0.175 0.000 1.092 98 T CA 0.607 62.593 62.100 -0.190 0.000 1.121 98 T CB -0.426 68.327 68.868 -0.192 0.000 0.912 98 T HN 0.698 nan 8.240 nan 0.000 0.489 99 G N 1.088 109.743 108.800 -0.240 0.000 2.166 99 G HA2 0.052 4.011 3.960 -0.002 0.000 0.260 99 G HA3 0.052 4.011 3.960 -0.002 0.000 0.260 99 G C 1.164 175.990 174.900 -0.123 0.000 0.986 99 G CA 0.573 45.591 45.100 -0.136 0.000 0.683 99 G HN 1.829 nan 8.290 nan 0.000 0.527 100 G N -1.697 106.887 108.800 -0.360 0.000 2.157 100 G HA2 0.057 4.016 3.960 -0.002 0.000 0.248 100 G HA3 0.057 4.016 3.960 -0.002 0.000 0.248 100 G C 0.453 175.352 174.900 -0.001 0.000 0.979 100 G CA 1.305 46.294 45.100 -0.184 0.000 0.650 100 G HN 2.204 nan 8.290 nan 0.000 0.529 101 S N -0.021 115.666 115.700 -0.022 0.000 2.452 101 S HA 0.647 5.116 4.470 -0.002 0.000 0.284 101 S C 1.661 176.276 174.600 0.024 0.000 1.171 101 S CA 0.703 58.912 58.200 0.015 0.000 1.064 101 S CB 1.258 64.463 63.200 0.008 0.000 0.967 101 S HN 0.444 nan 8.310 nan 0.000 0.484 102 S N 4.276 120.003 115.700 0.044 0.000 2.368 102 S HA -0.098 4.371 4.470 -0.002 0.000 0.225 102 S C 1.610 176.243 174.600 0.056 0.000 1.030 102 S CA 1.475 59.711 58.200 0.060 0.000 0.999 102 S CB -0.383 62.848 63.200 0.052 0.000 0.844 102 S HN 0.816 nan 8.310 nan 0.000 0.459 103 E N 1.452 121.675 120.200 0.037 0.000 2.023 103 E HA -0.084 4.265 4.350 -0.002 0.000 0.196 103 E C 2.253 178.870 176.600 0.029 0.000 1.003 103 E CA 1.164 57.582 56.400 0.030 0.000 0.809 103 E CB -0.244 29.468 29.700 0.020 0.000 0.755 103 E HN 0.395 nan 8.360 nan 0.000 0.449 104 R N 0.433 120.940 120.500 0.013 0.000 2.120 104 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 104 R C 2.390 178.690 176.300 -0.000 0.000 1.123 104 R CA 1.307 57.403 56.100 -0.008 0.000 0.975 104 R CB -0.252 30.029 30.300 -0.032 0.000 0.866 104 R HN 0.324 nan 8.270 nan 0.000 0.446 105 E N 0.864 121.087 120.200 0.040 0.000 2.051 105 E HA -0.165 4.183 4.350 -0.002 0.000 0.192 105 E C 1.951 178.699 176.600 0.247 0.000 0.991 105 E CA 1.326 57.793 56.400 0.113 0.000 0.799 105 E CB 0.141 29.962 29.700 0.202 0.000 0.748 105 E HN 0.077 nan 8.360 nan 0.000 0.449 106 V N 1.569 121.605 119.914 0.203 0.000 2.282 106 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 106 V C 2.495 178.690 176.094 0.169 0.000 1.057 106 V CA 2.405 64.825 62.300 0.201 0.000 1.032 106 V CB -0.730 31.147 31.823 0.090 0.000 0.645 106 V HN 0.434 nan 8.190 nan 0.000 0.447 107 E N -0.049 120.199 120.200 0.080 0.000 2.110 107 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 107 E C 2.167 178.757 176.600 -0.016 0.000 0.988 107 E CA 1.548 57.965 56.400 0.028 0.000 0.804 107 E CB -0.172 29.526 29.700 -0.005 0.000 0.745 107 E HN 0.644 nan 8.360 nan 0.000 0.458 108 I N -0.355 120.175 120.570 -0.067 0.000 2.315 108 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 108 I C 1.811 177.762 176.117 -0.277 0.000 1.117 108 I CA 0.946 62.075 61.300 -0.285 0.000 1.404 108 I CB -0.311 37.458 38.000 -0.386 0.000 1.071 108 I HN 0.279 nan 8.210 nan 0.000 0.419 109 W N 1.371 122.641 121.300 -0.051 0.000 2.358 109 W HA -0.104 4.555 4.660 -0.002 0.000 0.303 109 W C 1.831 178.387 176.519 0.060 0.000 1.208 109 W CA 0.631 58.017 57.345 0.069 0.000 1.274 109 W CB -0.190 29.311 29.460 0.068 0.000 1.138 109 W HN -0.094 nan 8.180 nan 0.000 0.515 113 Q N 0.495 120.485 119.800 0.318 0.000 2.050 113 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 113 Q C 2.199 178.279 176.000 0.133 0.000 0.980 113 Q CA 2.368 58.293 55.803 0.203 0.000 0.840 113 Q CB -0.143 28.693 28.738 0.163 0.000 0.898 113 Q HN 0.292 nan 8.270 nan 0.000 0.424 114 S N -0.489 115.262 115.700 0.085 0.000 2.387 114 S HA -0.193 4.276 4.470 -0.002 0.000 0.230 114 S C 1.554 176.101 174.600 -0.087 0.000 1.035 114 S CA 1.164 59.339 58.200 -0.041 0.000 1.014 114 S CB -0.337 62.781 63.200 -0.138 0.000 0.836 114 S HN 0.558 nan 8.310 nan 0.000 0.466 115 H N 1.008 120.144 119.070 0.111 0.000 2.539 115 H HA 0.245 4.800 4.556 -0.002 0.000 0.267 115 H C 0.353 175.738 175.328 0.095 0.000 0.982 115 H CA 0.550 56.663 56.048 0.108 0.000 1.146 115 H CB 0.191 30.044 29.762 0.152 0.000 1.382 115 H HN 0.232 nan 8.280 nan 0.000 0.577 116 R N -0.212 120.391 120.500 0.172 0.000 3.531 116 R HA -0.157 4.182 4.340 -0.002 0.000 0.280 116 R C -0.113 176.254 176.300 0.112 0.000 1.130 116 R CA 0.171 56.343 56.100 0.120 0.000 0.757 116 R CB -2.824 27.529 30.300 0.089 0.000 1.218 116 R HN 0.227 nan 8.270 nan 0.000 0.454 117 I N 1.594 122.235 120.570 0.117 0.000 2.815 117 I HA -0.084 4.085 4.170 -0.002 0.000 0.291 117 I C 1.856 177.996 176.117 0.039 0.000 1.209 117 I CA 0.271 61.588 61.300 0.029 0.000 1.431 117 I CB 0.441 38.346 38.000 -0.158 0.000 1.351 117 I HN 0.038 nan 8.210 nan 0.000 0.585 118 D N 3.990 124.437 120.400 0.080 0.000 2.183 118 D HA 0.083 4.721 4.640 -0.002 0.000 0.203 118 D C 0.945 177.249 176.300 0.006 0.000 0.969 118 D CA 0.872 54.931 54.000 0.100 0.000 0.842 118 D CB 0.423 41.357 40.800 0.224 0.000 0.957 118 D HN 0.749 nan 8.370 nan 0.000 0.484 119 G N -1.172 107.571 108.800 -0.095 0.000 2.623 119 G HA2 0.493 4.452 3.960 -0.002 0.000 0.290 119 G HA3 0.493 4.452 3.960 -0.002 0.000 0.290 119 G C -1.777 172.917 174.900 -0.344 0.000 1.437 119 G CA -0.468 44.465 45.100 -0.279 0.000 0.798 119 G HN -0.065 nan 8.290 nan 0.000 0.488 120 V N 0.354 120.094 119.914 -0.290 0.000 2.656 120 V HA 0.557 4.676 4.120 -0.002 0.000 0.307 120 V C -0.441 175.531 176.094 -0.204 0.000 1.051 120 V CA -0.632 61.503 62.300 -0.274 0.000 0.893 120 V CB 1.771 33.476 31.823 -0.196 0.000 0.999 120 V HN 0.616 nan 8.190 nan 0.000 0.426 121 L N 4.545 125.658 121.223 -0.183 0.000 2.276 121 L HA 0.453 4.792 4.340 -0.002 0.000 0.286 121 L C -1.066 175.786 176.870 -0.029 0.000 1.024 121 L CA -0.553 54.225 54.840 -0.104 0.000 0.826 121 L CB 1.030 43.026 42.059 -0.105 0.000 1.211 121 L HN 0.626 nan 8.230 nan 0.000 0.422 122 Y N 4.393 124.643 120.300 -0.083 0.000 2.504 122 Y HA 0.393 4.942 4.550 -0.002 0.000 0.351 122 Y C -0.367 175.502 175.900 -0.051 0.000 0.988 122 Y CA -0.297 57.775 58.100 -0.047 0.000 1.239 122 Y CB 0.708 39.195 38.460 0.045 0.000 1.128 122 Y HN 0.214 nan 8.280 nan 0.000 0.525 123 V N 6.052 125.809 119.914 -0.261 0.000 2.448 123 V HA 0.420 4.539 4.120 -0.002 0.000 0.295 123 V C 0.105 176.022 176.094 -0.294 0.000 1.025 123 V CA -0.652 61.531 62.300 -0.195 0.000 0.859 123 V CB 1.655 33.385 31.823 -0.156 0.000 0.988 123 V HN 0.831 nan 8.190 nan 0.000 0.431 127 R N 2.285 122.990 120.500 0.341 0.000 2.484 127 R HA 0.417 4.756 4.340 -0.002 0.000 0.293 127 R C -0.897 175.556 176.300 0.255 0.000 1.023 127 R CA 0.223 56.467 56.100 0.239 0.000 1.037 127 R CB 0.383 30.801 30.300 0.196 0.000 0.951 127 R HN 0.861 nan 8.270 nan 0.000 0.418 128 R N 3.748 124.351 120.500 0.172 0.000 2.799 128 R HA 0.469 4.808 4.340 -0.002 0.000 0.270 128 R C -0.891 175.486 176.300 0.129 0.000 1.010 128 R CA -0.933 55.267 56.100 0.166 0.000 0.916 128 R CB 1.802 32.180 30.300 0.130 0.000 1.228 128 R HN 0.471 nan 8.270 nan 0.000 0.469 129 I N 1.911 122.551 120.570 0.116 0.000 2.382 129 I HA 0.499 4.668 4.170 -0.002 0.000 0.286 129 I C -0.932 175.235 176.117 0.084 0.000 1.002 129 I CA -0.790 60.562 61.300 0.087 0.000 1.135 129 I CB 1.910 39.952 38.000 0.070 0.000 1.288 129 I HN 0.221 nan 8.210 nan 0.000 0.448 130 V N 5.493 125.451 119.914 0.073 0.000 3.108 130 V HA 0.367 4.486 4.120 -0.002 0.000 0.287 130 V C -1.811 174.285 176.094 0.004 0.000 1.436 130 V CA -0.531 61.807 62.300 0.063 0.000 1.001 130 V CB 2.697 34.593 31.823 0.121 0.000 1.141 130 V HN 0.573 nan 8.190 nan 0.000 0.443 131 D N 6.126 126.509 120.400 -0.029 0.000 2.249 131 D HA 0.564 5.203 4.640 -0.002 0.000 0.246 131 D C -2.539 173.673 176.300 -0.147 0.000 1.114 131 D CA -1.045 52.892 54.000 -0.106 0.000 0.854 131 D CB 1.854 42.601 40.800 -0.088 0.000 1.132 131 D HN 0.448 nan 8.370 nan 0.000 0.461 132 P HA 0.074 nan 4.420 nan 0.000 0.269 132 P C -0.355 176.840 177.300 -0.175 0.000 1.215 132 P CA -0.128 62.778 63.100 -0.323 0.000 0.780 132 P CB 0.610 31.961 31.700 -0.582 0.000 0.898 133 E N 0.917 121.119 120.200 0.004 0.000 2.136 133 E HA 0.098 4.447 4.350 -0.002 0.000 0.246 133 E C 0.191 176.690 176.600 -0.168 0.000 1.017 133 E CA 0.088 56.458 56.400 -0.050 0.000 0.883 133 E CB 0.161 29.898 29.700 0.062 0.000 1.199 133 E HN 0.372 nan 8.360 nan 0.000 0.447 134 S N 0.149 115.497 115.700 -0.587 0.000 2.577 134 S HA 0.238 4.707 4.470 -0.002 0.000 0.219 134 S C 1.298 175.670 174.600 -0.380 0.000 0.962 134 S CA 0.080 57.694 58.200 -0.977 0.000 0.921 134 S CB 0.243 62.404 63.200 -1.730 0.000 0.789 134 S HN 0.538 nan 8.310 nan 0.000 0.497 135 G N 2.984 111.653 108.800 -0.218 0.000 2.629 135 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.313 135 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.313 135 G C 0.171 174.990 174.900 -0.136 0.000 1.217 135 G CA 0.725 45.754 45.100 -0.120 0.000 0.994 135 G HN 0.477 nan 8.290 nan 0.000 0.549 136 D N 0.515 120.861 120.400 -0.090 0.000 2.369 136 D HA 0.272 4.911 4.640 -0.002 0.000 0.211 136 D C 1.037 177.289 176.300 -0.080 0.000 1.077 136 D CA 0.245 54.197 54.000 -0.081 0.000 0.842 136 D CB 0.599 41.372 40.800 -0.045 0.000 0.947 136 D HN 0.287 nan 8.370 nan 0.000 0.509 137 V N 1.137 120.998 119.914 -0.089 0.000 2.637 137 V HA 0.111 4.229 4.120 -0.002 0.000 0.296 137 V C 0.594 176.619 176.094 -0.115 0.000 1.046 137 V CA 0.069 62.344 62.300 -0.041 0.000 1.066 137 V CB 1.486 33.363 31.823 0.089 0.000 0.968 137 V HN -0.020 nan 8.190 nan 0.000 0.483 138 S N 6.251 121.927 115.700 -0.041 0.000 2.733 138 S HA 0.736 5.205 4.470 -0.002 0.000 0.307 138 S C -0.967 173.641 174.600 0.012 0.000 1.127 138 S CA -0.553 57.611 58.200 -0.059 0.000 1.097 138 S CB 0.112 63.278 63.200 -0.058 0.000 1.003 138 S HN 0.536 nan 8.310 nan 0.000 0.477 139 I N 4.693 125.288 120.570 0.041 0.000 2.656 139 I HA 0.388 4.557 4.170 -0.002 0.000 0.292 139 I C -2.495 173.644 176.117 0.038 0.000 1.144 139 I CA -2.599 58.753 61.300 0.087 0.000 1.038 139 I CB 2.582 40.712 38.000 0.217 0.000 1.244 139 I HN 0.398 nan 8.210 nan 0.000 0.420 140 P HA 0.076 nan 4.420 nan 0.000 0.261 140 P C -0.950 176.291 177.300 -0.097 0.000 1.183 140 P CA 0.454 63.501 63.100 -0.088 0.000 0.761 140 P CB 0.385 32.017 31.700 -0.114 0.000 0.785 141 T N 2.047 116.532 114.554 -0.115 0.000 2.912 141 T HA 0.527 4.876 4.350 -0.002 0.000 0.299 141 T C -0.361 174.223 174.700 -0.194 0.000 1.052 141 T CA -0.416 61.632 62.100 -0.087 0.000 0.996 141 T CB 1.402 70.321 68.868 0.084 0.000 1.070 141 T HN -0.031 nan 8.240 nan 0.000 0.465 145 N N 2.833 121.615 118.700 0.136 0.000 2.901 145 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 145 N C -0.606 174.986 175.510 0.136 0.000 1.044 145 N CA 0.967 54.112 53.050 0.159 0.000 0.847 145 N CB -0.415 38.158 38.487 0.143 0.000 1.127 145 N HN 0.827 nan 8.380 nan 0.000 0.562 146 C N -1.229 118.151 119.300 0.133 0.000 3.321 146 C HA 0.819 5.278 4.460 -0.002 0.000 0.329 146 C C -0.457 174.604 174.990 0.118 0.000 1.394 146 C CA -1.145 57.952 59.018 0.130 0.000 1.291 146 C CB 1.886 29.716 27.740 0.150 0.000 1.606 146 C HN 0.423 nan 8.230 nan 0.000 0.463 147 R N 1.475 122.034 120.500 0.098 0.000 2.686 147 R HA 0.753 5.092 4.340 -0.002 0.000 0.283 147 R C -3.042 173.283 176.300 0.043 0.000 0.978 147 R CA -1.077 55.065 56.100 0.069 0.000 0.897 147 R CB 2.582 32.923 30.300 0.068 0.000 1.192 147 R HN 0.713 nan 8.270 nan 0.000 0.457 148 P HA 0.013 nan 4.420 nan 0.000 0.272 148 P C -0.558 176.738 177.300 -0.007 0.000 1.223 148 P CA -0.058 63.028 63.100 -0.023 0.000 0.784 148 P CB 1.365 33.032 31.700 -0.056 0.000 0.923 149 Q N 1.587 121.381 119.800 -0.011 0.000 2.123 149 Q HA -0.013 4.326 4.340 -0.002 0.000 0.199 149 Q C 0.226 176.218 176.000 -0.013 0.000 0.966 149 Q CA 1.668 57.470 55.803 -0.002 0.000 0.845 149 Q CB -0.919 27.819 28.738 0.000 0.000 0.907 149 Q HN 0.410 nan 8.270 nan 0.000 0.439 150 T N 1.968 116.505 114.554 -0.029 0.000 2.737 150 T HA 0.171 4.520 4.350 -0.002 0.000 0.296 150 T C -0.362 174.321 174.700 -0.029 0.000 0.922 150 T CA -0.457 61.623 62.100 -0.033 0.000 1.079 150 T CB 0.444 69.282 68.868 -0.049 0.000 0.892 150 T HN 0.250 nan 8.240 nan 0.000 0.514 151 R N 3.271 123.759 120.500 -0.020 0.000 2.485 151 R HA -0.103 4.236 4.340 -0.002 0.000 0.304 151 R C 0.388 176.678 176.300 -0.017 0.000 0.934 151 R CA 0.693 56.785 56.100 -0.014 0.000 1.102 151 R CB -0.261 30.033 30.300 -0.011 0.000 0.906 151 R HN 0.795 nan 8.270 nan 0.000 0.407 152 E N 2.209 122.402 120.200 -0.011 0.000 2.539 152 E HA -0.290 4.059 4.350 -0.002 0.000 0.253 152 E C 0.657 177.235 176.600 -0.036 0.000 1.145 152 E CA 0.535 56.928 56.400 -0.012 0.000 0.738 152 E CB -0.955 28.747 29.700 0.002 0.000 1.308 152 E HN 0.594 nan 8.360 nan 0.000 0.409 153 L N -0.354 120.837 121.223 -0.054 0.000 2.093 153 L HA 0.034 4.372 4.340 -0.002 0.000 0.208 153 L C 0.724 177.531 176.870 -0.105 0.000 1.085 153 L CA 1.950 56.741 54.840 -0.082 0.000 0.755 153 L CB 0.254 42.255 42.059 -0.098 0.000 0.904 153 L HN 0.257 nan 8.230 nan 0.000 0.435 154 L N -1.138 120.019 121.223 -0.110 0.000 2.469 154 L HA 0.429 4.768 4.340 -0.002 0.000 0.256 154 L C -2.439 174.333 176.870 -0.163 0.000 1.006 154 L CA -1.945 52.804 54.840 -0.151 0.000 0.832 154 L CB 1.910 43.868 42.059 -0.168 0.000 1.421 154 L HN -0.219 nan 8.230 nan 0.000 0.410 155 P HA 0.181 nan 4.420 nan 0.000 0.271 155 P C -1.163 175.964 177.300 -0.288 0.000 1.218 155 P CA -0.196 62.655 63.100 -0.414 0.000 0.780 155 P CB 1.336 32.389 31.700 -1.078 0.000 0.901 156 S N 1.654 117.356 115.700 0.004 0.000 2.556 156 S HA 0.708 5.177 4.470 -0.002 0.000 0.271 156 S C -0.981 173.846 174.600 0.379 0.000 1.135 156 S CA -0.858 57.431 58.200 0.148 0.000 0.858 156 S CB 1.527 64.786 63.200 0.098 0.000 1.114 156 S HN 0.504 nan 8.310 nan 0.000 0.468 157 I N 1.086 121.841 120.570 0.308 0.000 2.534 157 I HA 0.585 4.754 4.170 -0.002 0.000 0.288 157 I C -1.302 174.919 176.117 0.174 0.000 1.077 157 I CA -0.301 61.152 61.300 0.255 0.000 1.051 157 I CB 1.687 39.849 38.000 0.270 0.000 1.234 157 I HN 0.928 nan 8.210 nan 0.000 0.425 158 E N 7.953 128.239 120.200 0.144 0.000 2.392 158 E HA 0.549 4.898 4.350 -0.002 0.000 0.269 158 E C -2.713 173.962 176.600 0.124 0.000 0.924 158 E CA -1.926 54.559 56.400 0.141 0.000 0.784 158 E CB 2.291 32.070 29.700 0.132 0.000 1.292 158 E HN 0.324 nan 8.360 nan 0.000 0.447 159 P HA 0.105 nan 4.420 nan 0.000 0.282 159 P C -0.884 176.488 177.300 0.121 0.000 1.259 159 P CA -0.302 62.864 63.100 0.109 0.000 0.826 159 P CB 0.823 32.575 31.700 0.088 0.000 1.064 160 D N 1.007 121.483 120.400 0.126 0.000 2.524 160 D HA 0.095 4.734 4.640 -0.002 0.000 0.222 160 D C 0.383 176.809 176.300 0.210 0.000 1.142 160 D CA 0.005 54.097 54.000 0.153 0.000 0.973 160 D CB -0.424 40.458 40.800 0.137 0.000 1.025 160 D HN 0.123 nan 8.370 nan 0.000 0.519 161 D N 0.821 121.337 120.400 0.193 0.000 2.133 161 D HA -0.243 4.396 4.640 -0.002 0.000 0.195 161 D C 1.450 177.871 176.300 0.202 0.000 0.997 161 D CA 1.197 55.297 54.000 0.166 0.000 0.840 161 D CB -0.032 40.772 40.800 0.006 0.000 0.947 161 D HN 0.476 nan 8.370 nan 0.000 0.452 162 Y N 1.196 121.549 120.300 0.089 0.000 2.114 162 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 162 Y C 2.431 178.403 175.900 0.119 0.000 1.143 162 Y CA 1.654 59.805 58.100 0.085 0.000 1.135 162 Y CB -0.163 38.331 38.460 0.057 0.000 0.980 162 Y HN -0.093 nan 8.280 nan 0.000 0.499 163 Q N 0.346 120.313 119.800 0.278 0.000 2.084 163 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 163 Q C 2.352 178.424 176.000 0.120 0.000 0.978 163 Q CA 1.862 57.774 55.803 0.183 0.000 0.844 163 Q CB -0.919 27.922 28.738 0.171 0.000 0.898 163 Q HN 0.600 nan 8.270 nan 0.000 0.426 164 G N 0.622 109.533 108.800 0.185 0.000 2.446 164 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 164 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 164 G C 1.566 176.587 174.900 0.202 0.000 1.168 164 G CA 1.489 46.679 45.100 0.151 0.000 0.771 164 G HN 0.551 nan 8.290 nan 0.000 0.551 165 A N 0.500 123.543 122.820 0.372 0.000 1.969 165 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 165 A C 2.298 179.934 177.584 0.087 0.000 1.169 165 A CA 1.764 53.976 52.037 0.291 0.000 0.635 165 A CB -0.409 18.687 19.000 0.160 0.000 0.810 165 A HN 0.395 nan 8.150 nan 0.000 0.445 166 R N -0.158 120.320 120.500 -0.037 0.000 2.073 166 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 166 R C 1.283 177.597 176.300 0.023 0.000 1.134 166 R CA 1.950 58.011 56.100 -0.065 0.000 0.952 166 R CB -0.369 29.868 30.300 -0.105 0.000 0.850 166 R HN 0.382 nan 8.270 nan 0.000 0.433 167 D N 0.527 120.950 120.400 0.038 0.000 2.178 167 D HA -0.141 4.498 4.640 -0.002 0.000 0.202 167 D C 1.789 178.130 176.300 0.069 0.000 0.974 167 D CA 0.697 54.727 54.000 0.050 0.000 0.841 167 D CB -0.081 40.738 40.800 0.031 0.000 0.953 167 D HN 0.180 nan 8.370 nan 0.000 0.478 168 L N 0.637 121.888 121.223 0.047 0.000 2.109 168 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 168 L C 2.161 179.110 176.870 0.132 0.000 1.086 168 L CA 1.550 56.414 54.840 0.041 0.000 0.760 168 L CB -0.784 41.272 42.059 -0.004 0.000 0.910 168 L HN -0.067 nan 8.230 nan 0.000 0.437 169 T N -0.791 113.846 114.554 0.139 0.000 2.777 169 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 169 T C 1.994 176.735 174.700 0.068 0.000 1.040 169 T CA 1.274 63.471 62.100 0.161 0.000 1.141 169 T CB -0.111 68.873 68.868 0.194 0.000 0.868 169 T HN 0.299 nan 8.240 nan 0.000 0.444 170 R N -0.167 120.361 120.500 0.048 0.000 2.096 170 R HA -0.072 4.267 4.340 -0.002 0.000 0.235 170 R C 2.261 178.569 176.300 0.014 0.000 1.127 170 R CA 1.248 57.345 56.100 -0.006 0.000 0.968 170 R CB -0.484 29.836 30.300 0.033 0.000 0.861 170 R HN 0.467 nan 8.270 nan 0.000 0.440 171 Y N 1.611 121.893 120.300 -0.029 0.000 2.128 171 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 171 Y C 1.885 177.775 175.900 -0.016 0.000 1.154 171 Y CA 1.632 59.723 58.100 -0.015 0.000 1.149 171 Y CB -0.228 38.226 38.460 -0.009 0.000 0.976 171 Y HN -0.053 nan 8.280 nan 0.000 0.505 172 L N -0.532 120.780 121.223 0.149 0.000 2.056 172 L HA -0.237 4.102 4.340 -0.002 0.000 0.207 172 L C 2.475 179.306 176.870 -0.065 0.000 1.078 172 L CA 1.229 56.123 54.840 0.089 0.000 0.749 172 L CB -0.662 41.449 42.059 0.087 0.000 0.901 172 L HN 0.299 nan 8.230 nan 0.000 0.433 173 L N -0.392 120.708 121.223 -0.205 0.000 2.079 173 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 173 L C 2.273 178.895 176.870 -0.414 0.000 1.081 173 L CA 1.338 55.876 54.840 -0.503 0.000 0.752 173 L CB -0.535 40.968 42.059 -0.927 0.000 0.896 173 L HN 0.326 nan 8.230 nan 0.000 0.433 174 E N -0.208 119.836 120.200 -0.261 0.000 2.482 174 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 174 E C 0.980 177.494 176.600 -0.143 0.000 1.047 174 E CA 0.155 56.473 56.400 -0.137 0.000 0.869 174 E CB 0.204 29.849 29.700 -0.091 0.000 0.836 174 E HN 0.290 nan 8.360 nan 0.000 0.520 175 R N -0.084 120.239 120.500 -0.295 0.000 2.609 175 R HA 0.162 4.501 4.340 -0.002 0.000 0.326 175 R C 0.849 176.409 176.300 -1.233 0.000 1.090 175 R CA 0.288 56.113 56.100 -0.459 0.000 1.072 175 R CB 0.394 30.498 30.300 -0.325 0.000 1.330 175 R HN 0.274 nan 8.270 nan 0.000 0.572 176 G N 0.732 108.946 108.800 -0.976 0.000 2.212 176 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.266 176 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.266 176 G C 0.159 174.667 174.900 -0.655 0.000 0.978 176 G CA 0.114 44.613 45.100 -1.002 0.000 0.632 176 G HN 0.465 nan 8.290 nan 0.000 0.537 177 H N 0.328 119.176 119.070 -0.369 0.000 2.803 177 H HA 0.417 4.972 4.556 -0.002 0.000 0.330 177 H C 1.307 176.554 175.328 -0.135 0.000 1.057 177 H CA 0.264 56.188 56.048 -0.206 0.000 1.458 177 H CB 0.960 30.629 29.762 -0.155 0.000 1.470 177 H HN 0.205 nan 8.280 nan 0.000 0.560 178 R N 2.125 122.652 120.500 0.046 0.000 2.507 178 R HA 0.133 4.472 4.340 -0.002 0.000 0.230 178 R C 0.222 176.563 176.300 0.069 0.000 0.897 178 R CA 0.024 56.158 56.100 0.056 0.000 1.006 178 R CB 1.013 31.348 30.300 0.059 0.000 1.341 178 R HN 0.454 nan 8.270 nan 0.000 0.604 179 R N 1.625 122.172 120.500 0.078 0.000 2.272 179 R HA 0.436 4.775 4.340 -0.002 0.000 0.323 179 R C -0.534 175.822 176.300 0.093 0.000 1.002 179 R CA -0.325 55.821 56.100 0.077 0.000 0.900 179 R CB 1.176 31.512 30.300 0.060 0.000 1.151 179 R HN -0.139 nan 8.270 nan 0.000 0.507 180 I N 1.489 122.138 120.570 0.132 0.000 2.493 180 I HA 0.436 4.605 4.170 -0.002 0.000 0.298 180 I C 0.852 177.097 176.117 0.212 0.000 0.998 180 I CA -0.720 60.684 61.300 0.173 0.000 1.137 180 I CB 1.691 39.876 38.000 0.308 0.000 1.310 180 I HN 0.560 nan 8.210 nan 0.000 0.445 181 G N 4.245 113.100 108.800 0.092 0.000 2.417 181 G HA2 0.545 4.503 3.960 -0.002 0.000 0.334 181 G HA3 0.545 4.503 3.960 -0.002 0.000 0.334 181 G C -2.010 172.854 174.900 -0.060 0.000 1.150 181 G CA -0.331 44.800 45.100 0.051 0.000 0.923 181 G HN 0.512 nan 8.290 nan 0.000 0.485 182 Y N 1.290 121.460 120.300 -0.216 0.000 2.332 182 Y HA 0.517 5.067 4.550 -0.001 0.000 0.325 182 Y C -0.711 175.073 175.900 -0.195 0.000 1.054 182 Y CA -0.949 56.919 58.100 -0.387 0.000 1.119 182 Y CB 1.434 39.422 38.460 -0.788 0.000 1.168 182 Y HN 0.413 nan 8.280 nan 0.000 0.439 183 I N 7.255 127.519 120.570 -0.509 0.000 2.307 183 I HA 0.419 4.588 4.170 -0.002 0.000 0.289 183 I C -0.176 175.712 176.117 -0.382 0.000 1.021 183 I CA -0.745 60.381 61.300 -0.289 0.000 1.224 183 I CB 1.013 38.879 38.000 -0.223 0.000 1.376 183 I HN 0.540 nan 8.210 nan 0.000 0.470 184 R N 4.483 124.924 120.500 -0.099 0.000 2.537 184 R HA 0.240 4.579 4.340 -0.002 0.000 0.280 184 R C -0.278 175.972 176.300 -0.083 0.000 1.058 184 R CA -0.606 55.502 56.100 0.013 0.000 1.057 184 R CB 0.570 30.944 30.300 0.122 0.000 0.973 184 R HN 0.404 nan 8.270 nan 0.000 0.438 185 L N 2.130 123.309 121.223 -0.073 0.000 2.466 185 L HA 0.093 4.432 4.340 -0.002 0.000 0.257 185 L C 0.336 177.153 176.870 -0.089 0.000 1.189 185 L CA -0.215 54.558 54.840 -0.111 0.000 0.813 185 L CB 0.491 42.481 42.059 -0.114 0.000 1.118 185 L HN 0.514 nan 8.230 nan 0.000 0.471 186 N N 2.828 121.457 118.700 -0.117 0.000 2.142 186 N HA -0.082 4.657 4.740 -0.002 0.000 0.282 186 N C -1.903 173.559 175.510 -0.081 0.000 1.342 186 N CA -0.535 52.450 53.050 -0.107 0.000 0.831 186 N CB 0.686 39.087 38.487 -0.143 0.000 1.083 186 N HN 0.416 nan 8.380 nan 0.000 0.492 187 P HA -0.097 nan 4.420 nan 0.000 0.221 187 P C 1.545 178.828 177.300 -0.030 0.000 1.145 187 P CA 0.650 63.738 63.100 -0.021 0.000 0.795 187 P CB 0.226 31.928 31.700 0.004 0.000 0.775 188 I N -1.411 119.127 120.570 -0.053 0.000 2.614 188 I HA -0.088 4.081 4.170 -0.002 0.000 0.258 188 I C 0.454 176.530 176.117 -0.069 0.000 1.189 188 I CA 0.577 61.846 61.300 -0.052 0.000 1.462 188 I CB -0.001 37.956 38.000 -0.070 0.000 1.092 188 I HN -0.183 nan 8.210 nan 0.000 0.442 189 L N 1.476 122.627 121.223 -0.119 0.000 2.360 189 L HA 0.007 4.346 4.340 -0.002 0.000 0.276 189 L C 1.100 177.952 176.870 -0.030 0.000 1.121 189 L CA -0.417 54.346 54.840 -0.129 0.000 0.845 189 L CB 1.299 43.235 42.059 -0.205 0.000 1.143 189 L HN 0.251 nan 8.230 nan 0.000 0.452 190 L N 4.162 125.406 121.223 0.034 0.000 2.012 190 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 190 L C 2.173 179.064 176.870 0.034 0.000 1.073 190 L CA 2.345 57.217 54.840 0.053 0.000 0.748 190 L CB -0.703 41.413 42.059 0.094 0.000 0.891 190 L HN 0.735 nan 8.230 nan 0.000 0.431 191 G N -1.057 107.762 108.800 0.031 0.000 2.440 191 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.218 191 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.218 191 G C 1.616 176.470 174.900 -0.078 0.000 1.154 191 G CA 0.960 46.050 45.100 -0.017 0.000 0.767 191 G HN 0.682 nan 8.290 nan 0.000 0.552 192 A N 0.629 123.406 122.820 -0.071 0.000 1.883 192 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 192 A C 2.213 179.784 177.584 -0.021 0.000 1.186 192 A CA 2.276 54.276 52.037 -0.063 0.000 0.624 192 A CB -0.422 18.544 19.000 -0.057 0.000 0.822 192 A HN 0.369 nan 8.150 nan 0.000 0.444 193 E N -0.064 120.132 120.200 -0.007 0.000 2.106 193 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 193 E C 1.898 178.513 176.600 0.026 0.000 0.984 193 E CA 0.887 57.294 56.400 0.012 0.000 0.806 193 E CB -0.309 29.404 29.700 0.021 0.000 0.750 193 E HN 0.615 nan 8.360 nan 0.000 0.458 194 L N -0.144 121.103 121.223 0.040 0.000 2.093 194 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 194 L C 2.448 179.359 176.870 0.068 0.000 1.085 194 L CA 1.182 56.089 54.840 0.111 0.000 0.755 194 L CB -0.305 41.830 42.059 0.127 0.000 0.904 194 L HN 0.073 nan 8.230 nan 0.000 0.435 195 R N -0.339 120.134 120.500 -0.045 0.000 2.092 195 R HA -0.156 4.183 4.340 -0.002 0.000 0.231 195 R C 2.175 178.394 176.300 -0.134 0.000 1.119 195 R CA 1.033 57.072 56.100 -0.101 0.000 0.970 195 R CB -0.387 29.799 30.300 -0.189 0.000 0.864 195 R HN 0.183 nan 8.270 nan 0.000 0.440 196 L N 1.251 122.381 121.223 -0.154 0.000 2.109 196 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 196 L C 1.248 178.049 176.870 -0.114 0.000 1.086 196 L CA 1.870 56.536 54.840 -0.291 0.000 0.760 196 L CB -0.331 41.622 42.059 -0.175 0.000 0.910 196 L HN 0.010 nan 8.230 nan 0.000 0.437 197 D N 0.135 120.528 120.400 -0.012 0.000 2.123 197 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 197 D C 2.190 178.509 176.300 0.032 0.000 0.992 197 D CA 1.561 55.609 54.000 0.081 0.000 0.833 197 D CB -0.158 40.780 40.800 0.230 0.000 0.954 197 D HN 0.507 nan 8.370 nan 0.000 0.455 198 A N 0.424 123.133 122.820 -0.185 0.000 1.898 198 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 198 A C 2.099 179.558 177.584 -0.209 0.000 1.181 198 A CA 0.951 52.654 52.037 -0.555 0.000 0.620 198 A CB -0.958 17.564 19.000 -0.797 0.000 0.819 198 A HN 0.235 nan 8.150 nan 0.000 0.442 199 F N 0.873 120.652 119.950 -0.286 0.000 2.095 199 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 199 F C 2.355 178.057 175.800 -0.164 0.000 1.104 199 F CA 1.889 59.745 58.000 -0.239 0.000 1.232 199 F CB -0.371 38.364 39.000 -0.442 0.000 0.987 199 F HN 0.124 nan 8.300 nan 0.000 0.475 200 R N -0.221 120.140 120.500 -0.231 0.000 2.080 200 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 200 R C 2.529 178.715 176.300 -0.190 0.000 1.137 200 R CA 1.860 57.809 56.100 -0.253 0.000 0.943 200 R CB -0.533 29.711 30.300 -0.093 0.000 0.846 200 R HN 0.277 nan 8.270 nan 0.000 0.431 201 R N 0.636 121.082 120.500 -0.089 0.000 2.090 201 R HA -0.098 4.241 4.340 -0.002 0.000 0.228 201 R C 2.236 178.511 176.300 -0.042 0.000 1.110 201 R CA 1.895 57.978 56.100 -0.028 0.000 0.973 201 R CB -0.208 30.136 30.300 0.073 0.000 0.869 201 R HN 0.365 nan 8.270 nan 0.000 0.440 202 T N -2.268 112.238 114.554 -0.080 0.000 2.746 202 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 202 T C 1.969 176.640 174.700 -0.049 0.000 1.039 202 T CA 1.879 63.950 62.100 -0.048 0.000 1.142 202 T CB -0.783 68.049 68.868 -0.061 0.000 0.866 202 T HN 0.235 nan 8.240 nan 0.000 0.444 203 T N 0.609 115.054 114.554 -0.181 0.000 2.867 203 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 203 T C 2.271 176.949 174.700 -0.036 0.000 1.057 203 T CA 1.596 63.595 62.100 -0.168 0.000 1.136 203 T CB -0.785 67.817 68.868 -0.444 0.000 0.874 203 T HN 0.450 nan 8.240 nan 0.000 0.466 204 S N 0.459 116.120 115.700 -0.066 0.000 2.371 204 S HA -0.012 4.456 4.470 -0.002 0.000 0.224 204 S C 1.933 176.542 174.600 0.014 0.000 1.029 204 S CA 1.138 59.323 58.200 -0.024 0.000 0.978 204 S CB -0.320 62.858 63.200 -0.037 0.000 0.833 204 S HN 0.688 nan 8.310 nan 0.000 0.466 205 E N -0.152 120.067 120.200 0.033 0.000 2.204 205 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 205 E C 1.665 178.310 176.600 0.075 0.000 0.990 205 E CA 0.849 57.278 56.400 0.048 0.000 0.821 205 E CB -0.112 29.625 29.700 0.062 0.000 0.750 205 E HN 0.543 nan 8.360 nan 0.000 0.477 206 F N -0.764 119.164 119.950 -0.036 0.000 2.270 206 F HA 0.150 4.676 4.527 -0.002 0.000 0.295 206 F C 1.542 177.325 175.800 -0.028 0.000 1.087 206 F CA 1.778 59.761 58.000 -0.028 0.000 1.365 206 F CB 0.605 39.586 39.000 -0.033 0.000 1.056 206 F HN 0.144 nan 8.300 nan 0.000 0.506 207 G N -0.000 108.806 108.800 0.011 0.000 2.813 207 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.194 207 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.194 207 G C 0.133 175.046 174.900 0.020 0.000 1.010 207 G CA -0.068 44.988 45.100 -0.074 0.000 0.771 207 G HN 0.212 nan 8.290 nan 0.000 0.485 208 L N 2.363 123.659 121.223 0.123 0.000 2.483 208 L HA 0.489 4.828 4.340 -0.002 0.000 0.275 208 L C 1.363 178.239 176.870 0.010 0.000 1.220 208 L CA 0.762 55.647 54.840 0.075 0.000 0.833 208 L CB 0.695 42.799 42.059 0.075 0.000 1.102 208 L HN 0.430 nan 8.230 nan 0.000 0.490 209 T N -2.682 111.874 114.554 0.003 0.000 2.940 209 T HA 0.204 4.553 4.350 -0.002 0.000 0.288 209 T C 0.660 175.351 174.700 -0.016 0.000 1.033 209 T CA -0.789 61.304 62.100 -0.011 0.000 1.033 209 T CB 1.885 70.751 68.868 -0.002 0.000 1.079 209 T HN 0.564 nan 8.240 nan 0.000 0.496 210 E N 0.715 120.904 120.200 -0.019 0.000 2.233 210 E HA -0.215 4.134 4.350 -0.002 0.000 0.199 210 E C 1.808 178.416 176.600 0.013 0.000 1.004 210 E CA 1.243 57.638 56.400 -0.009 0.000 0.819 210 E CB -0.291 29.408 29.700 -0.003 0.000 0.738 210 E HN 0.666 nan 8.360 nan 0.000 0.478 211 N N 0.096 118.804 118.700 0.012 0.000 2.459 211 N HA -0.116 4.623 4.740 -0.002 0.000 0.181 211 N C 0.300 175.827 175.510 0.029 0.000 1.046 211 N CA 1.038 54.100 53.050 0.020 0.000 0.904 211 N CB 0.098 38.594 38.487 0.015 0.000 0.964 211 N HN 0.189 nan 8.380 nan 0.000 0.444 212 D N -0.061 120.356 120.400 0.029 0.000 2.350 212 D HA 0.051 4.690 4.640 -0.002 0.000 0.213 212 D C 0.145 176.483 176.300 0.064 0.000 1.031 212 D CA 0.070 54.095 54.000 0.042 0.000 0.861 212 D CB 0.668 41.492 40.800 0.040 0.000 0.926 212 D HN 0.150 nan 8.370 nan 0.000 0.520 213 L N 0.318 121.583 121.223 0.069 0.000 2.344 213 L HA 0.379 4.718 4.340 -0.002 0.000 0.272 213 L C 0.440 177.389 176.870 0.131 0.000 1.035 213 L CA -0.440 54.482 54.840 0.136 0.000 0.807 213 L CB 1.469 43.618 42.059 0.149 0.000 1.237 213 L HN -0.358 nan 8.230 nan 0.000 0.442 214 S N 2.661 118.459 115.700 0.164 0.000 2.653 214 S HA 0.611 5.080 4.470 -0.002 0.000 0.272 214 S C -0.256 174.429 174.600 0.143 0.000 1.221 214 S CA -0.348 57.920 58.200 0.114 0.000 1.149 214 S CB 0.459 63.702 63.200 0.071 0.000 1.029 214 S HN 0.339 nan 8.310 nan 0.000 0.481 215 I N 2.552 123.212 120.570 0.150 0.000 2.377 215 I HA 0.532 4.701 4.170 -0.002 0.000 0.293 215 I C -0.005 176.182 176.117 0.118 0.000 0.987 215 I CA -0.219 61.184 61.300 0.171 0.000 1.185 215 I CB 1.809 39.928 38.000 0.199 0.000 1.341 215 I HN 0.403 nan 8.210 nan 0.000 0.455 216 S N 5.819 121.583 115.700 0.107 0.000 2.556 216 S HA 0.581 5.050 4.470 -0.002 0.000 0.271 216 S C -0.556 174.097 174.600 0.089 0.000 1.135 216 S CA -0.755 57.499 58.200 0.090 0.000 0.858 216 S CB 2.021 65.263 63.200 0.069 0.000 1.114 216 S HN 0.356 nan 8.310 nan 0.000 0.468 217 L N 1.821 123.118 121.223 0.123 0.000 2.417 217 L HA 0.611 4.949 4.340 -0.002 0.000 0.268 217 L C 0.994 177.896 176.870 0.054 0.000 1.158 217 L CA -0.136 54.768 54.840 0.107 0.000 0.819 217 L CB 0.585 42.757 42.059 0.189 0.000 1.112 217 L HN 0.839 nan 8.230 nan 0.000 0.458 221 G N -1.080 107.723 108.800 0.005 0.000 2.466 221 G HA2 0.162 4.121 3.960 -0.002 0.000 0.316 221 G HA3 0.162 4.121 3.960 -0.002 0.000 0.316 221 G C -2.898 171.983 174.900 -0.032 0.000 1.270 221 G CA -0.628 44.471 45.100 -0.002 0.000 0.982 221 G HN 0.662 nan 8.290 nan 0.000 0.506 222 P HA 0.394 nan 4.420 nan 0.000 0.267 222 P C 0.474 177.722 177.300 -0.088 0.000 1.205 222 P CA -0.403 62.663 63.100 -0.057 0.000 0.765 222 P CB 0.908 32.584 31.700 -0.040 0.000 0.828 223 V N 3.663 123.494 119.914 -0.140 0.000 2.617 223 V HA 0.166 4.285 4.120 -0.002 0.000 0.304 223 V C 1.672 177.692 176.094 -0.122 0.000 1.040 223 V CA 1.696 63.889 62.300 -0.177 0.000 1.149 223 V CB -0.571 31.064 31.823 -0.313 0.000 0.914 223 V HN 1.037 nan 8.190 nan 0.000 0.487 224 G N 3.683 112.442 108.800 -0.068 0.000 2.143 224 G HA2 0.032 3.991 3.960 -0.002 0.000 0.248 224 G HA3 0.032 3.991 3.960 -0.002 0.000 0.248 224 G C 0.362 175.251 174.900 -0.019 0.000 0.991 224 G CA 0.034 45.121 45.100 -0.021 0.000 0.689 224 G HN 2.091 nan 8.290 nan 0.000 0.522 225 A N -0.915 121.888 122.820 -0.028 0.000 2.716 225 A HA 0.573 4.892 4.320 -0.002 0.000 0.197 225 A C 0.155 177.731 177.584 -0.013 0.000 1.118 225 A CA 0.503 52.531 52.037 -0.015 0.000 1.293 225 A CB 0.201 19.191 19.000 -0.017 0.000 1.198 225 A HN 0.422 nan 8.150 nan 0.000 0.506 226 E N 0.671 120.857 120.200 -0.022 0.000 2.392 226 E HA 0.268 4.617 4.350 -0.002 0.000 0.256 226 E C 0.217 176.822 176.600 0.008 0.000 1.145 226 E CA -0.340 56.048 56.400 -0.019 0.000 0.929 226 E CB 0.521 30.189 29.700 -0.055 0.000 0.998 226 E HN 0.404 nan 8.360 nan 0.000 0.442 227 N N 2.253 120.978 118.700 0.042 0.000 2.406 227 N HA -0.006 4.733 4.740 -0.002 0.000 0.251 227 N C -1.361 174.205 175.510 0.094 0.000 1.069 227 N CA -0.136 52.980 53.050 0.110 0.000 0.947 227 N CB 0.281 38.868 38.487 0.167 0.000 1.111 227 N HN 0.347 nan 8.380 nan 0.000 0.497 228 N N 3.506 122.242 118.700 0.060 0.000 2.417 228 N HA 0.123 4.862 4.740 -0.002 0.000 0.274 228 N C -1.270 174.264 175.510 0.040 0.000 0.987 228 N CA -0.297 52.711 53.050 -0.071 0.000 0.912 228 N CB 0.466 38.918 38.487 -0.058 0.000 1.177 228 N HN 0.613 nan 8.380 nan 0.000 0.490 229 Y N 1.536 121.852 120.300 0.026 0.000 2.666 229 Y HA 0.335 4.883 4.550 -0.002 0.000 0.264 229 Y C 0.905 176.833 175.900 0.047 0.000 1.054 229 Y CA -0.711 57.417 58.100 0.047 0.000 1.121 229 Y CB -0.638 37.841 38.460 0.032 0.000 1.190 229 Y HN 0.077 nan 8.280 nan 0.000 0.587 230 V N 0.136 120.021 119.914 -0.047 0.000 2.295 230 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 230 V C 2.241 178.377 176.094 0.070 0.000 1.049 230 V CA 2.516 64.796 62.300 -0.033 0.000 1.024 230 V CB -0.665 31.125 31.823 -0.055 0.000 0.648 230 V HN 0.615 nan 8.190 nan 0.000 0.447 231 F N 1.625 121.577 119.950 0.003 0.000 2.095 231 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 231 F C 2.303 178.125 175.800 0.037 0.000 1.104 231 F CA 1.689 59.700 58.000 0.018 0.000 1.232 231 F CB -0.609 38.403 39.000 0.021 0.000 0.987 231 F HN 0.067 nan 8.300 nan 0.000 0.475 232 A N 0.221 123.105 122.820 0.107 0.000 1.933 232 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 232 A C 2.386 179.948 177.584 -0.036 0.000 1.175 232 A CA 1.750 53.796 52.037 0.015 0.000 0.628 232 A CB -1.539 17.552 19.000 0.153 0.000 0.814 232 A HN 0.530 nan 8.150 nan 0.000 0.444 233 A N -0.214 122.636 122.820 0.049 0.000 1.898 233 A HA 0.228 4.547 4.320 -0.002 0.000 0.216 233 A C 2.480 180.033 177.584 -0.050 0.000 1.181 233 A CA 1.872 53.934 52.037 0.043 0.000 0.620 233 A CB -0.937 18.134 19.000 0.119 0.000 0.819 233 A HN 1.014 nan 8.150 nan 0.000 0.442 234 A N -1.097 121.660 122.820 -0.105 0.000 1.969 234 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 234 A C 2.270 179.739 177.584 -0.192 0.000 1.169 234 A CA 2.173 54.128 52.037 -0.138 0.000 0.635 234 A CB -1.102 17.816 19.000 -0.137 0.000 0.810 234 A HN 0.414 nan 8.150 nan 0.000 0.445 235 T N -0.244 114.125 114.554 -0.308 0.000 2.737 235 T HA -0.049 4.299 4.350 -0.002 0.000 0.265 235 T C 1.177 175.781 174.700 -0.161 0.000 1.038 235 T CA 1.324 63.237 62.100 -0.311 0.000 1.144 235 T CB -0.217 68.367 68.868 -0.473 0.000 0.866 235 T HN 0.638 nan 8.240 nan 0.000 0.434 239 K N 0.681 121.054 120.400 -0.045 0.000 2.404 239 K HA 0.181 4.500 4.320 -0.002 0.000 0.194 239 K C 0.297 176.885 176.600 -0.020 0.000 1.023 239 K CA -0.065 56.203 56.287 -0.032 0.000 1.094 239 K CB 0.363 32.841 32.500 -0.037 0.000 0.841 239 K HN 0.300 nan 8.250 nan 0.000 0.523 240 Q N 1.127 120.917 119.800 -0.017 0.000 2.428 240 Q HA -0.071 4.268 4.340 -0.002 0.000 0.276 240 Q C 0.421 176.418 176.000 -0.004 0.000 1.059 240 Q CA 0.126 55.925 55.803 -0.007 0.000 0.923 240 Q CB 0.611 29.347 28.738 -0.002 0.000 1.283 240 Q HN 0.127 nan 8.270 nan 0.000 0.447 241 D N 0.980 121.380 120.400 0.000 0.000 2.144 241 D HA -0.113 4.526 4.640 -0.002 0.000 0.199 241 D C -0.214 176.090 176.300 0.005 0.000 0.984 241 D CA 1.315 55.316 54.000 0.002 0.000 0.834 241 D CB 0.182 40.984 40.800 0.004 0.000 0.955 241 D HN 0.450 nan 8.370 nan 0.000 0.465 242 D N 1.234 121.639 120.400 0.008 0.000 2.781 242 D HA 0.071 4.710 4.640 -0.002 0.000 0.254 242 D C 0.191 176.500 176.300 0.014 0.000 1.213 242 D CA -0.184 53.824 54.000 0.013 0.000 0.994 242 D CB 0.135 40.945 40.800 0.017 0.000 1.019 242 D HN 0.031 nan 8.370 nan 0.000 0.514 243 R N 2.466 122.971 120.500 0.009 0.000 2.502 243 R HA 0.057 4.396 4.340 -0.002 0.000 0.292 243 R C -2.086 174.222 176.300 0.013 0.000 0.998 243 R CA -0.724 55.379 56.100 0.005 0.000 1.056 243 R CB 0.450 30.749 30.300 -0.002 0.000 0.939 243 R HN 0.063 nan 8.270 nan 0.000 0.411 244 P HA -0.005 nan 4.420 nan 0.000 0.272 244 P C 0.114 177.424 177.300 0.017 0.000 1.223 244 P CA -0.092 63.022 63.100 0.023 0.000 0.784 244 P CB 1.170 32.882 31.700 0.020 0.000 0.923 245 T N -1.674 112.909 114.554 0.049 0.000 3.067 245 T HA 0.371 4.720 4.350 -0.002 0.000 0.257 245 T C 0.674 175.364 174.700 -0.018 0.000 1.105 245 T CA 0.202 62.354 62.100 0.086 0.000 1.104 245 T CB -0.013 68.988 68.868 0.220 0.000 0.925 245 T HN 0.609 nan 8.240 nan 0.000 0.498 246 A N 0.259 123.001 122.820 -0.130 0.000 2.486 246 A HA 0.809 5.128 4.320 -0.002 0.000 0.300 246 A C -0.973 176.520 177.584 -0.152 0.000 1.048 246 A CA -0.984 50.873 52.037 -0.300 0.000 0.696 246 A CB 1.386 19.978 19.000 -0.681 0.000 1.278 246 A HN 0.383 nan 8.150 nan 0.000 0.405 250 G N 3.293 111.811 108.800 -0.470 0.000 2.556 250 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.220 250 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.220 250 G C 0.440 175.246 174.900 -0.157 0.000 1.156 250 G CA 1.817 46.711 45.100 -0.344 0.000 0.766 250 G HN 1.220 nan 8.290 nan 0.000 0.583 251 N N -2.169 116.465 118.700 -0.109 0.000 2.934 251 N HA 0.172 4.911 4.740 -0.002 0.000 0.253 251 N C -0.178 175.322 175.510 -0.017 0.000 1.466 251 N CA -0.367 52.676 53.050 -0.011 0.000 0.858 251 N CB 0.295 38.755 38.487 -0.045 0.000 1.459 251 N HN -0.161 nan 8.380 nan 0.000 0.532 252 D N -0.131 120.285 120.400 0.028 0.000 2.117 252 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 252 D C 0.378 176.674 176.300 -0.008 0.000 0.987 252 D CA 1.229 55.239 54.000 0.017 0.000 0.829 252 D CB -0.040 40.806 40.800 0.077 0.000 0.961 252 D HN 0.711 nan 8.370 nan 0.000 0.460 256 I N 1.051 121.571 120.570 -0.084 0.000 2.163 256 I HA -0.347 3.822 4.170 -0.002 0.000 0.243 256 I C 2.625 178.772 176.117 0.050 0.000 1.085 256 I CA 2.004 63.254 61.300 -0.083 0.000 1.347 256 I CB -0.263 37.691 38.000 -0.076 0.000 1.044 256 I HN 0.463 nan 8.210 nan 0.000 0.408 257 Q N 0.333 120.177 119.800 0.073 0.000 2.167 257 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 257 Q C 2.329 178.466 176.000 0.227 0.000 0.970 257 Q CA 1.269 57.177 55.803 0.175 0.000 0.855 257 Q CB -0.006 28.827 28.738 0.158 0.000 0.911 257 Q HN 0.582 nan 8.270 nan 0.000 0.438 258 I N -0.679 119.978 120.570 0.145 0.000 2.353 258 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 258 I C 1.701 177.918 176.117 0.167 0.000 1.119 258 I CA 0.895 62.258 61.300 0.106 0.000 1.417 258 I CB -0.199 37.835 38.000 0.057 0.000 1.078 258 I HN 0.139 nan 8.210 nan 0.000 0.421 259 Y N 1.103 121.413 120.300 0.017 0.000 2.145 259 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 259 Y C 2.448 178.380 175.900 0.055 0.000 1.145 259 Y CA 1.479 59.590 58.100 0.018 0.000 1.148 259 Y CB -0.401 38.064 38.460 0.008 0.000 0.981 259 Y HN 0.048 nan 8.280 nan 0.000 0.507 260 I N -0.934 119.802 120.570 0.277 0.000 2.252 260 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 260 I C 2.548 178.865 176.117 0.333 0.000 1.102 260 I CA 1.090 62.544 61.300 0.256 0.000 1.385 260 I CB -0.714 37.414 38.000 0.214 0.000 1.064 260 I HN 0.157 nan 8.210 nan 0.000 0.414 261 A N 1.082 124.094 122.820 0.320 0.000 1.883 261 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 261 A C 1.788 179.367 177.584 -0.009 0.000 1.186 261 A CA 1.374 53.423 52.037 0.021 0.000 0.624 261 A CB -0.797 18.030 19.000 -0.288 0.000 0.822 261 A HN 0.388 nan 8.150 nan 0.000 0.444 265 L N -0.083 121.159 121.223 0.031 0.000 2.728 265 L HA 0.427 4.766 4.340 -0.002 0.000 0.238 265 L C 1.586 178.459 176.870 0.005 0.000 1.143 265 L CA 0.746 55.592 54.840 0.009 0.000 0.937 265 L CB 0.621 42.671 42.059 -0.016 0.000 1.225 265 L HN 0.833 nan 8.230 nan 0.000 0.507 266 G N 0.628 109.435 108.800 0.010 0.000 2.159 266 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.256 266 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.256 266 G C 0.184 175.081 174.900 -0.004 0.000 0.977 266 G CA -0.126 44.977 45.100 0.005 0.000 0.652 266 G HN 0.230 nan 8.290 nan 0.000 0.531 267 L N 0.405 121.620 121.223 -0.013 0.000 2.350 267 L HA 0.528 4.867 4.340 -0.002 0.000 0.275 267 L C 1.124 177.971 176.870 -0.037 0.000 1.099 267 L CA -0.769 54.055 54.840 -0.026 0.000 0.808 267 L CB 0.814 42.850 42.059 -0.038 0.000 1.149 267 L HN 0.118 nan 8.230 nan 0.000 0.442 268 R N 2.545 123.023 120.500 -0.036 0.000 2.349 268 R HA 0.321 4.660 4.340 -0.002 0.000 0.299 268 R C 0.540 176.795 176.300 -0.075 0.000 1.027 268 R CA -0.888 55.186 56.100 -0.043 0.000 0.958 268 R CB 1.368 31.655 30.300 -0.022 0.000 1.047 268 R HN 0.474 nan 8.270 nan 0.000 0.468 269 I N 4.932 125.429 120.570 -0.121 0.000 2.126 269 I HA -0.213 3.956 4.170 -0.002 0.000 0.200 269 I C -0.527 175.527 176.117 -0.104 0.000 1.014 269 I CA 0.956 62.142 61.300 -0.190 0.000 1.339 269 I CB -1.942 35.866 38.000 -0.319 0.000 1.086 269 I HN 0.517 nan 8.210 nan 0.000 0.393 270 P HA -0.260 nan 4.420 nan 0.000 0.215 270 P C 1.756 179.066 177.300 0.018 0.000 1.163 270 P CA 2.074 65.172 63.100 -0.003 0.000 0.894 270 P CB -0.217 31.498 31.700 0.024 0.000 0.791 271 Q N -0.295 119.511 119.800 0.009 0.000 2.045 271 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 271 Q C 1.609 177.620 176.000 0.017 0.000 0.991 271 Q CA 2.189 58.002 55.803 0.018 0.000 0.851 271 Q CB -0.278 28.465 28.738 0.009 0.000 0.911 271 Q HN 0.204 nan 8.270 nan 0.000 0.418 272 D N -1.093 119.305 120.400 -0.002 0.000 2.324 272 D HA 0.091 4.730 4.640 -0.002 0.000 0.212 272 D C -0.164 176.133 176.300 -0.004 0.000 0.984 272 D CA 0.333 54.331 54.000 -0.003 0.000 0.885 272 D CB 1.064 41.855 40.800 -0.015 0.000 0.996 272 D HN 0.084 nan 8.370 nan 0.000 0.505 273 V N 0.309 120.206 119.914 -0.028 0.000 2.817 273 V HA 0.304 4.423 4.120 -0.002 0.000 0.303 273 V C -1.176 174.870 176.094 -0.080 0.000 1.151 273 V CA -0.539 61.734 62.300 -0.045 0.000 0.929 273 V CB 2.107 33.887 31.823 -0.073 0.000 1.030 273 V HN -0.097 nan 8.190 nan 0.000 0.427 274 S N 6.753 122.399 115.700 -0.089 0.000 2.586 274 S HA 0.750 5.219 4.470 -0.002 0.000 0.274 274 S C -0.437 174.074 174.600 -0.148 0.000 1.281 274 S CA -0.330 57.803 58.200 -0.112 0.000 1.035 274 S CB 0.988 64.093 63.200 -0.158 0.000 0.962 274 S HN 0.599 nan 8.310 nan 0.000 0.512 275 I N 2.327 122.832 120.570 -0.108 0.000 2.569 275 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 275 I C -0.759 175.349 176.117 -0.016 0.000 1.088 275 I CA -0.930 60.326 61.300 -0.073 0.000 1.047 275 I CB 2.000 39.961 38.000 -0.065 0.000 1.237 275 I HN 0.412 nan 8.210 nan 0.000 0.421 276 V N 1.836 121.727 119.914 -0.039 0.000 2.914 276 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 276 V C -0.100 175.968 176.094 -0.044 0.000 1.084 276 V CA -0.259 62.010 62.300 -0.051 0.000 0.963 276 V CB 1.468 33.238 31.823 -0.088 0.000 1.025 276 V HN 0.817 nan 8.190 nan 0.000 0.432 277 G N 1.196 109.969 108.800 -0.044 0.000 3.122 277 G HA2 0.818 4.777 3.960 -0.002 0.000 0.180 277 G HA3 0.818 4.777 3.960 -0.002 0.000 0.180 277 G C -1.757 173.170 174.900 0.046 0.000 1.279 277 G CA -0.703 44.391 45.100 -0.010 0.000 0.987 277 G HN 0.924 nan 8.290 nan 0.000 0.589 278 F N -0.840 119.067 119.950 -0.073 0.000 2.654 278 F HA 0.472 4.997 4.527 -0.003 0.000 0.314 278 F C -0.445 175.328 175.800 -0.045 0.000 1.116 278 F CA -0.532 57.433 58.000 -0.058 0.000 1.017 278 F CB 2.160 41.130 39.000 -0.051 0.000 1.285 278 F HN 0.560 nan 8.300 nan 0.000 0.448 279 D N 1.358 121.875 120.400 0.196 0.000 1.611 279 D HA -0.130 4.509 4.640 -0.002 0.000 0.244 279 D C -0.167 176.158 176.300 0.042 0.000 0.894 279 D CA 1.404 55.495 54.000 0.152 0.000 1.202 279 D CB -0.930 39.970 40.800 0.166 0.000 1.451 279 D HN 0.712 nan 8.370 nan 0.000 0.753 280 D N -0.361 120.056 120.400 0.029 0.000 2.760 280 D HA -0.227 4.411 4.640 -0.002 0.000 0.244 280 D C -0.845 175.544 176.300 0.148 0.000 1.123 280 D CA 0.364 54.382 54.000 0.030 0.000 0.719 280 D CB -1.423 39.363 40.800 -0.024 0.000 1.045 280 D HN 0.243 nan 8.370 nan 0.000 0.426 281 F N 1.610 121.555 119.950 -0.008 0.000 2.494 281 F HA 0.357 4.883 4.527 -0.002 0.000 0.351 281 F C 1.251 177.045 175.800 -0.010 0.000 1.205 281 F CA -0.899 57.111 58.000 0.016 0.000 1.125 281 F CB 0.080 39.065 39.000 -0.026 0.000 1.268 281 F HN 0.002 nan 8.300 nan 0.000 0.593 282 R N 1.566 122.059 120.500 -0.011 0.000 2.134 282 R HA -0.216 4.123 4.340 -0.002 0.000 0.248 282 R C 2.123 178.222 176.300 -0.334 0.000 1.143 282 R CA 2.252 58.266 56.100 -0.143 0.000 0.957 282 R CB -1.487 28.777 30.300 -0.060 0.000 0.867 282 R HN 0.574 nan 8.270 nan 0.000 0.441 283 T N 0.083 114.257 114.554 -0.634 0.000 2.721 283 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 283 T C 1.788 176.174 174.700 -0.524 0.000 1.038 283 T CA 1.673 63.391 62.100 -0.636 0.000 1.145 283 T CB -0.185 68.120 68.868 -0.938 0.000 0.858 283 T HN 0.044 nan 8.240 nan 0.000 0.459 284 V N 0.931 120.481 119.914 -0.607 0.000 2.403 284 V HA 0.008 4.126 4.120 -0.002 0.000 0.239 284 V C 1.883 177.831 176.094 -0.242 0.000 1.041 284 V CA 1.137 63.233 62.300 -0.340 0.000 1.051 284 V CB -0.970 30.720 31.823 -0.222 0.000 0.704 284 V HN 0.630 nan 8.190 nan 0.000 0.472 288 L N 1.949 123.054 121.223 -0.197 0.000 2.456 288 L HA 0.313 4.652 4.340 -0.002 0.000 0.272 288 L C -0.291 176.544 176.870 -0.058 0.000 1.189 288 L CA 0.141 54.830 54.840 -0.252 0.000 0.846 288 L CB 0.335 41.998 42.059 -0.660 0.000 1.111 288 L HN 0.160 nan 8.230 nan 0.000 0.475 289 K N 3.504 123.954 120.400 0.083 0.000 2.471 289 K HA 0.452 4.771 4.320 -0.002 0.000 0.252 289 K C -2.376 174.378 176.600 0.257 0.000 0.938 289 K CA -1.678 54.688 56.287 0.131 0.000 0.796 289 K CB 1.930 34.470 32.500 0.068 0.000 1.161 289 K HN 0.322 nan 8.250 nan 0.000 0.425 290 P HA 0.063 nan 4.420 nan 0.000 0.270 290 P C -0.288 177.107 177.300 0.159 0.000 1.223 290 P CA -0.237 62.947 63.100 0.139 0.000 0.785 290 P CB 0.718 32.471 31.700 0.088 0.000 0.923 291 E N 0.787 121.032 120.200 0.075 0.000 2.529 291 E HA -0.021 4.328 4.350 -0.002 0.000 0.259 291 E C -0.011 176.621 176.600 0.054 0.000 0.966 291 E CA -0.092 56.328 56.400 0.034 0.000 0.937 291 E CB 0.175 29.880 29.700 0.008 0.000 0.923 291 E HN 0.331 nan 8.360 nan 0.000 0.468 292 L N 3.737 124.972 121.223 0.021 0.000 2.361 292 L HA 0.058 4.397 4.340 -0.002 0.000 0.278 292 L C 0.021 176.873 176.870 -0.029 0.000 1.113 292 L CA 0.397 55.254 54.840 0.029 0.000 0.849 292 L CB 0.634 42.673 42.059 -0.033 0.000 1.155 292 L HN 0.281 nan 8.230 nan 0.000 0.452 293 T N 4.334 118.862 114.554 -0.043 0.000 2.851 293 T HA 0.432 4.781 4.350 -0.002 0.000 0.298 293 T C 0.125 174.722 174.700 -0.172 0.000 0.977 293 T CA 0.076 62.093 62.100 -0.138 0.000 1.126 293 T CB 0.649 69.397 68.868 -0.200 0.000 0.916 293 T HN 0.841 nan 8.240 nan 0.000 0.529 294 T N 0.828 115.255 114.554 -0.212 0.000 2.645 294 T HA 0.679 5.028 4.350 -0.002 0.000 0.300 294 T C -1.812 172.686 174.700 -0.337 0.000 1.210 294 T CA -0.496 61.461 62.100 -0.238 0.000 1.034 294 T CB 1.082 69.852 68.868 -0.162 0.000 1.537 294 T HN 0.654 nan 8.240 nan 0.000 0.492 295 A N 1.038 123.549 122.820 -0.516 0.000 2.304 295 A HA 0.820 5.139 4.320 -0.002 0.000 0.314 295 A C -0.017 177.236 177.584 -0.552 0.000 1.187 295 A CA -0.305 51.331 52.037 -0.669 0.000 0.810 295 A CB 0.589 18.832 19.000 -1.262 0.000 1.183 295 A HN 1.177 nan 8.150 nan 0.000 0.487 296 A N 3.207 125.844 122.820 -0.305 0.000 2.354 296 A HA 0.577 4.896 4.320 -0.002 0.000 0.281 296 A C -0.012 177.477 177.584 -0.158 0.000 1.174 296 A CA -0.287 51.642 52.037 -0.179 0.000 0.828 296 A CB -0.109 18.831 19.000 -0.099 0.000 1.099 296 A HN 0.860 nan 8.150 nan 0.000 0.516 297 L N 5.007 126.130 121.223 -0.167 0.000 2.410 297 L HA 0.238 4.577 4.340 -0.002 0.000 0.273 297 L C -1.319 175.404 176.870 -0.245 0.000 1.144 297 L CA -1.369 53.310 54.840 -0.268 0.000 0.863 297 L CB 1.133 42.807 42.059 -0.642 0.000 1.140 297 L HN 0.585 nan 8.230 nan 0.000 0.463 298 P HA -0.038 nan 4.420 nan 0.000 0.228 298 P C 0.333 177.718 177.300 0.140 0.000 1.748 298 P CA -0.073 63.044 63.100 0.028 0.000 0.909 298 P CB -0.013 31.713 31.700 0.043 0.000 1.882 299 Y N -0.153 120.230 120.300 0.138 0.000 2.097 299 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 299 Y C 2.484 178.469 175.900 0.143 0.000 1.152 299 Y CA 1.155 59.336 58.100 0.134 0.000 1.136 299 Y CB -1.712 36.835 38.460 0.145 0.000 0.975 299 Y HN 0.104 nan 8.280 nan 0.000 0.498 300 Y N 1.258 121.704 120.300 0.243 0.000 2.128 300 Y HA -0.274 4.275 4.550 -0.002 0.000 0.284 300 Y C 2.096 178.076 175.900 0.133 0.000 1.154 300 Y CA 2.085 60.281 58.100 0.160 0.000 1.149 300 Y CB -0.484 38.053 38.460 0.128 0.000 0.976 300 Y HN 0.120 nan 8.280 nan 0.000 0.505 301 D N -0.024 120.451 120.400 0.124 0.000 2.144 301 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 301 D C 2.363 178.663 176.300 -0.001 0.000 0.978 301 D CA 1.300 55.314 54.000 0.023 0.000 0.833 301 D CB -0.362 40.494 40.800 0.093 0.000 0.961 301 D HN 0.409 nan 8.370 nan 0.000 0.470 302 L N 0.675 121.941 121.223 0.072 0.000 2.046 302 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 302 L C 2.573 179.459 176.870 0.027 0.000 1.077 302 L CA 1.437 56.325 54.840 0.081 0.000 0.747 302 L CB -0.624 41.540 42.059 0.174 0.000 0.896 302 L HN 0.086 nan 8.230 nan 0.000 0.432 303 G N -0.412 108.385 108.800 -0.005 0.000 2.404 303 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 303 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 303 G C 1.716 176.550 174.900 -0.109 0.000 1.174 303 G CA 0.358 45.428 45.100 -0.050 0.000 0.780 303 G HN 0.256 nan 8.290 nan 0.000 0.537 304 R N 0.122 120.513 120.500 -0.182 0.000 2.073 304 R HA -0.027 4.311 4.340 -0.002 0.000 0.234 304 R C 2.516 178.698 176.300 -0.198 0.000 1.134 304 R CA 1.239 57.245 56.100 -0.156 0.000 0.952 304 R CB -0.236 29.963 30.300 -0.167 0.000 0.850 304 R HN 0.249 nan 8.270 nan 0.000 0.433 305 E N 0.012 120.138 120.200 -0.124 0.000 2.077 305 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 305 E C 2.133 178.682 176.600 -0.084 0.000 0.989 305 E CA 1.439 57.773 56.400 -0.111 0.000 0.800 305 E CB -0.425 29.228 29.700 -0.077 0.000 0.746 305 E HN 0.485 nan 8.360 nan 0.000 0.452 306 G N 1.263 110.044 108.800 -0.031 0.000 2.440 306 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.218 306 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.218 306 G C 1.754 176.586 174.900 -0.114 0.000 1.154 306 G CA 1.470 46.594 45.100 0.041 0.000 0.767 306 G HN 0.395 nan 8.290 nan 0.000 0.552 307 A N 0.681 123.325 122.820 -0.293 0.000 1.877 307 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 307 A C 2.224 179.252 177.584 -0.927 0.000 1.186 307 A CA 2.152 53.869 52.037 -0.534 0.000 0.620 307 A CB -0.463 18.210 19.000 -0.545 0.000 0.822 307 A HN 0.400 nan 8.150 nan 0.000 0.443 308 K N -1.824 117.952 120.400 -1.041 0.000 2.057 308 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 308 K C 1.904 178.425 176.600 -0.132 0.000 1.049 308 K CA 1.659 57.566 56.287 -0.633 0.000 0.931 308 K CB -0.322 32.019 32.500 -0.264 0.000 0.714 308 K HN 0.600 nan 8.250 nan 0.000 0.440 309 W N 1.791 122.926 121.300 -0.275 0.000 2.338 309 W HA -0.220 4.438 4.660 -0.003 0.000 0.304 309 W C 1.851 178.265 176.519 -0.175 0.000 1.212 309 W CA 1.075 58.320 57.345 -0.165 0.000 1.264 309 W CB -0.860 28.519 29.460 -0.136 0.000 1.142 309 W HN 0.197 nan 8.180 nan 0.000 0.512 310 L N 1.484 122.633 121.223 -0.123 0.000 2.046 310 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 310 L C 2.102 178.847 176.870 -0.208 0.000 1.077 310 L CA 2.671 57.323 54.840 -0.313 0.000 0.747 310 L CB -1.508 40.225 42.059 -0.543 0.000 0.896 310 L HN -0.003 nan 8.230 nan 0.000 0.432 311 N N -0.309 118.352 118.700 -0.065 0.000 2.069 311 N HA -0.219 4.519 4.740 -0.002 0.000 0.191 311 N C 1.519 177.116 175.510 0.146 0.000 1.031 311 N CA 1.843 55.022 53.050 0.216 0.000 0.852 311 N CB -0.175 38.562 38.487 0.417 0.000 1.018 311 N HN 0.424 nan 8.380 nan 0.000 0.423 312 D N -0.185 120.286 120.400 0.119 0.000 2.144 312 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 312 D C 1.920 178.254 176.300 0.057 0.000 0.978 312 D CA 0.492 54.560 54.000 0.114 0.000 0.833 312 D CB -0.365 40.528 40.800 0.156 0.000 0.961 312 D HN 0.262 nan 8.370 nan 0.000 0.470 313 L N 0.857 122.078 121.223 -0.004 0.000 2.093 313 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 313 L C 2.120 178.958 176.870 -0.054 0.000 1.085 313 L CA 1.202 55.998 54.840 -0.073 0.000 0.755 313 L CB -0.323 41.616 42.059 -0.200 0.000 0.904 313 L HN -0.047 nan 8.230 nan 0.000 0.435 314 I N -0.411 120.134 120.570 -0.041 0.000 2.394 314 I HA -0.207 3.962 4.170 -0.002 0.000 0.251 314 I C 2.131 178.266 176.117 0.030 0.000 1.136 314 I CA 1.081 62.376 61.300 -0.008 0.000 1.425 314 I CB -0.472 37.547 38.000 0.031 0.000 1.079 314 I HN 0.326 nan 8.210 nan 0.000 0.425 315 A N 0.175 123.025 122.820 0.050 0.000 2.278 315 A HA 0.443 4.761 4.320 -0.002 0.000 0.212 315 A C 1.471 179.073 177.584 0.031 0.000 1.213 315 A CA 0.725 52.794 52.037 0.054 0.000 0.840 315 A CB -0.613 18.434 19.000 0.079 0.000 0.866 315 A HN 0.561 nan 8.150 nan 0.000 0.489 316 G N -0.623 108.184 108.800 0.013 0.000 3.299 316 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.251 316 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.251 316 G C -0.248 174.650 174.900 -0.003 0.000 1.741 316 G CA -0.187 44.913 45.100 -0.001 0.000 1.151 316 G HN 0.849 nan 8.290 nan 0.000 0.561 317 E N 0.594 120.796 120.200 0.004 0.000 7.315 317 E HA -0.144 4.205 4.350 -0.002 0.000 0.457 317 E C -0.053 176.533 176.600 -0.024 0.000 0.326 317 E CA 1.380 57.783 56.400 0.005 0.000 0.669 317 E CB -0.217 29.506 29.700 0.039 0.000 0.936 317 E HN 0.778 nan 8.360 nan 0.000 0.352 318 K N 2.689 123.056 120.400 -0.055 0.000 2.307 318 K HA 0.219 4.538 4.320 -0.002 0.000 0.240 318 K C 0.172 176.678 176.600 -0.158 0.000 1.214 318 K CA -0.326 55.880 56.287 -0.136 0.000 1.149 318 K CB 0.258 32.650 32.500 -0.179 0.000 1.668 318 K HN 0.189 nan 8.250 nan 0.000 0.314 319 I N 2.917 123.459 120.570 -0.046 0.000 2.307 319 I HA 0.097 4.266 4.170 -0.002 0.000 0.287 319 I C -0.023 176.170 176.117 0.126 0.000 1.054 319 I CA -1.039 60.310 61.300 0.081 0.000 1.218 319 I CB -0.121 38.061 38.000 0.303 0.000 1.398 319 I HN 0.318 nan 8.210 nan 0.000 0.475 320 Y N 8.765 129.148 120.300 0.138 0.000 2.865 320 Y HA -0.061 4.490 4.550 0.001 0.000 0.338 320 Y C -0.755 175.267 175.900 0.203 0.000 1.269 320 Y CA -0.564 57.608 58.100 0.120 0.000 1.585 320 Y CB -0.344 38.168 38.460 0.086 0.000 1.224 320 Y HN 0.501 nan 8.280 nan 0.000 0.554 321 P HA -0.092 nan 4.420 nan 0.000 0.198 321 P C 0.794 178.282 177.300 0.314 0.000 1.043 321 P CA 1.303 64.534 63.100 0.218 0.000 0.892 321 P CB -0.161 31.561 31.700 0.037 0.000 0.701 322 G N -0.470 108.439 108.800 0.181 0.000 2.726 322 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.261 322 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.261 322 G C -0.207 174.826 174.900 0.222 0.000 1.352 322 G CA 0.130 45.325 45.100 0.159 0.000 0.906 322 G HN 0.710 nan 8.290 nan 0.000 0.566 323 S N -0.686 115.115 115.700 0.168 0.000 2.472 323 S HA 0.741 5.210 4.470 -0.002 0.000 0.303 323 S C 0.213 174.897 174.600 0.141 0.000 1.099 323 S CA -0.475 57.833 58.200 0.180 0.000 1.077 323 S CB 0.943 64.209 63.200 0.110 0.000 1.031 323 S HN 0.727 nan 8.310 nan 0.000 0.487 324 R N 2.401 122.987 120.500 0.144 0.000 2.514 324 R HA 0.679 5.018 4.340 -0.002 0.000 0.301 324 R C -1.427 174.904 176.300 0.052 0.000 0.962 324 R CA -0.805 55.310 56.100 0.024 0.000 0.882 324 R CB 1.971 32.191 30.300 -0.134 0.000 1.143 324 R HN 0.452 nan 8.270 nan 0.000 0.452 325 V N 3.551 123.484 119.914 0.032 0.000 2.483 325 V HA 0.282 4.401 4.120 -0.002 0.000 0.297 325 V C -0.242 175.875 176.094 0.039 0.000 1.027 325 V CA -0.892 61.440 62.300 0.053 0.000 0.855 325 V CB 1.888 33.747 31.823 0.060 0.000 0.995 325 V HN 0.460 nan 8.190 nan 0.000 0.424 326 V N 4.324 124.266 119.914 0.047 0.000 2.465 326 V HA 0.370 4.489 4.120 -0.002 0.000 0.279 326 V C 0.802 176.926 176.094 0.050 0.000 1.045 326 V CA -0.326 61.997 62.300 0.037 0.000 0.938 326 V CB 1.874 33.719 31.823 0.037 0.000 0.986 326 V HN 1.061 nan 8.190 nan 0.000 0.467 327 S N 3.860 119.585 115.700 0.042 0.000 2.576 327 S HA 0.182 4.651 4.470 -0.002 0.000 0.272 327 S C -0.090 174.529 174.600 0.031 0.000 1.352 327 S CA -0.617 57.611 58.200 0.046 0.000 1.021 327 S CB 0.417 63.638 63.200 0.036 0.000 0.887 327 S HN 0.705 nan 8.310 nan 0.000 0.542 328 C N 2.646 121.961 119.300 0.025 0.000 2.295 328 C HA 0.480 4.939 4.460 -0.002 0.000 0.331 328 C C 0.650 175.600 174.990 -0.067 0.000 1.280 328 C CA -0.830 58.170 59.018 -0.029 0.000 1.746 328 C CB -0.050 27.668 27.740 -0.037 0.000 2.328 328 C HN 0.828 nan 8.230 nan 0.000 0.521 329 K N 2.404 122.757 120.400 -0.077 0.000 2.297 329 K HA 0.324 4.643 4.320 -0.002 0.000 0.286 329 K C -0.311 176.212 176.600 -0.129 0.000 1.053 329 K CA -0.505 55.737 56.287 -0.074 0.000 0.940 329 K CB 0.670 33.142 32.500 -0.046 0.000 1.019 329 K HN 0.450 nan 8.250 nan 0.000 0.475 330 L N 4.688 125.841 121.223 -0.117 0.000 2.418 330 L HA 0.089 4.428 4.340 -0.002 0.000 0.274 330 L C -0.839 175.945 176.870 -0.143 0.000 1.135 330 L CA 0.080 54.821 54.840 -0.165 0.000 0.870 330 L CB 0.858 42.839 42.059 -0.130 0.000 1.154 330 L HN 0.311 nan 8.230 nan 0.000 0.462 331 V N 5.958 125.766 119.914 -0.175 0.000 2.294 331 V HA 0.277 4.396 4.120 -0.002 0.000 0.272 331 V C 0.264 176.266 176.094 -0.152 0.000 1.027 331 V CA -0.689 61.533 62.300 -0.129 0.000 0.823 331 V CB 0.832 32.587 31.823 -0.113 0.000 1.030 331 V HN 0.804 nan 8.190 nan 0.000 0.457 332 E N 5.863 125.996 120.200 -0.112 0.000 2.223 332 E HA 0.361 4.710 4.350 -0.002 0.000 0.282 332 E C 0.282 176.859 176.600 -0.039 0.000 1.046 332 E CA -0.210 56.132 56.400 -0.097 0.000 0.857 332 E CB 0.669 30.376 29.700 0.010 0.000 1.055 332 E HN 0.610 nan 8.360 nan 0.000 0.409 333 R N 1.873 122.350 120.500 -0.039 0.000 2.845 333 R HA 0.332 4.671 4.340 -0.002 0.000 0.112 333 R C 0.450 176.770 176.300 0.033 0.000 1.012 333 R CA 0.064 56.161 56.100 -0.004 0.000 0.744 333 R CB 0.242 30.533 30.300 -0.016 0.000 0.926 333 R HN 0.577 nan 8.270 nan 0.000 0.376 334 S N -0.640 115.085 115.700 0.042 0.000 2.952 334 S HA 0.023 4.492 4.470 -0.002 0.000 0.251 334 S C 0.752 175.391 174.600 0.066 0.000 1.021 334 S CA -0.260 57.977 58.200 0.061 0.000 1.067 334 S CB 0.450 63.680 63.200 0.051 0.000 1.002 334 S HN 0.466 nan 8.310 nan 0.000 0.574 335 S N 0.710 116.450 115.700 0.067 0.000 2.603 335 S HA 0.595 5.064 4.470 -0.002 0.000 0.220 335 S C 0.646 175.268 174.600 0.036 0.000 0.967 335 S CA 0.056 58.290 58.200 0.056 0.000 0.920 335 S CB -0.002 63.268 63.200 0.117 0.000 0.773 335 S HN 0.873 nan 8.310 nan 0.000 0.529 336 A N 0.489 123.364 122.820 0.092 0.000 2.386 336 A HA 0.929 5.248 4.320 -0.002 0.000 0.311 336 A C -0.294 177.398 177.584 0.179 0.000 1.068 336 A CA -0.426 51.698 52.037 0.145 0.000 0.743 336 A CB 1.618 20.778 19.000 0.267 0.000 1.258 336 A HN 0.820 nan 8.150 nan 0.000 0.429 337 A N 0.829 123.765 122.820 0.194 0.000 2.485 337 A HA 0.794 5.113 4.320 -0.002 0.000 0.292 337 A C -0.489 177.206 177.584 0.186 0.000 1.147 337 A CA -0.594 51.548 52.037 0.176 0.000 0.750 337 A CB 0.511 19.589 19.000 0.129 0.000 1.331 337 A HN 1.365 nan 8.150 nan 0.000 0.419 338 F N 0.000 119.943 119.950 -0.012 0.000 2.286 338 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 338 F CA 0.000 57.918 58.000 -0.137 0.000 1.383 338 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574