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 1iru_1_R DATA FIRST_RESID 2 DATA SEQUENCE SYDRAITVFS PDGHLFQVEY AQEAVKKGST AVGVRGRDIV VLGVEKKSVA DATA SEQUENCE KLQDERTVRK ICALDDNVCM AFAGLTADAR IVINRARVEC QSHRLTVEDP DATA SEQUENCE VTVEYITRYI ASLKQRYTQS NGRRPFGISA LIVGFDFDGT PRLYQTDPSG DATA SEQUENCE TYHAWKANAI GRGAKSVREF LEKNYTDEAI ETDDLTIKLV IKALLEVVQS DATA SEQUENCE GGKNIELAVM RRDQSLKILN PEEIEKYVAE IEKEKEENEK KKQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.665 174.600 0.108 0.000 1.055 2 S CA 0.000 58.237 58.200 0.061 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 Y N 2.522 122.805 120.300 -0.027 0.000 2.531 3 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 3 Y C 0.373 176.250 175.900 -0.039 0.000 1.024 3 Y CA -0.408 57.674 58.100 -0.030 0.000 1.306 3 Y CB 0.485 38.927 38.460 -0.031 0.000 1.149 3 Y HN 0.802 nan 8.280 nan 0.000 0.527 4 D N 4.333 124.581 120.400 -0.253 0.000 2.369 4 D HA 0.028 4.668 4.640 0.000 0.000 0.211 4 D C 0.618 176.674 176.300 -0.407 0.000 1.077 4 D CA -0.000 53.833 54.000 -0.279 0.000 0.842 4 D CB 0.142 40.857 40.800 -0.142 0.000 0.947 4 D HN 0.467 nan 8.370 nan 0.000 0.509 5 R N 1.139 121.200 120.500 -0.731 0.000 2.678 5 R HA 0.121 4.461 4.340 0.000 0.000 0.264 5 R C -0.231 175.853 176.300 -0.360 0.000 0.995 5 R CA 0.137 55.912 56.100 -0.541 0.000 1.098 5 R CB 0.368 30.251 30.300 -0.695 0.000 0.949 5 R HN -0.098 nan 8.270 nan 0.000 0.422 6 A N 5.972 128.668 122.820 -0.207 0.000 2.310 6 A HA 0.247 4.567 4.320 0.000 0.000 0.300 6 A C 0.838 178.351 177.584 -0.119 0.000 1.269 6 A CA -0.669 51.281 52.037 -0.146 0.000 0.909 6 A CB 0.143 19.087 19.000 -0.094 0.000 1.144 6 A HN 0.726 nan 8.150 nan 0.000 0.540 7 I N 1.685 122.186 120.570 -0.115 0.000 2.400 7 I HA -0.014 4.156 4.170 0.000 0.000 0.248 7 I C 0.995 177.071 176.117 -0.068 0.000 1.109 7 I CA 1.361 62.619 61.300 -0.069 0.000 1.425 7 I CB -0.924 37.045 38.000 -0.052 0.000 1.094 7 I HN 0.417 nan 8.210 nan 0.000 0.425 8 T N 3.921 118.419 114.554 -0.093 0.000 2.743 8 T HA 0.538 4.888 4.350 0.000 0.000 0.292 8 T C -0.096 174.524 174.700 -0.132 0.000 0.972 8 T CA -0.325 61.706 62.100 -0.115 0.000 0.967 8 T CB 1.512 70.300 68.868 -0.134 0.000 0.926 8 T HN 0.075 nan 8.240 nan 0.000 0.459 9 V N 0.761 120.606 119.914 -0.114 0.000 3.102 9 V HA 0.771 4.891 4.120 0.000 0.000 0.312 9 V C -0.766 175.285 176.094 -0.070 0.000 1.135 9 V CA -1.485 60.767 62.300 -0.080 0.000 1.022 9 V CB 1.352 33.174 31.823 -0.001 0.000 1.056 9 V HN 0.656 nan 8.190 nan 0.000 0.436 10 F N 1.117 121.085 119.950 0.030 0.000 2.410 10 F HA 0.635 5.162 4.527 0.000 0.000 0.334 10 F C 1.139 176.983 175.800 0.073 0.000 1.134 10 F CA 0.654 58.685 58.000 0.051 0.000 1.227 10 F CB 1.504 40.516 39.000 0.020 0.000 1.194 10 F HN 0.670 nan 8.300 nan 0.000 0.571 11 S N 1.930 117.840 115.700 0.351 0.000 2.689 11 S HA 0.323 4.793 4.470 0.000 0.000 0.306 11 S C -1.716 172.991 174.600 0.178 0.000 1.104 11 S CA -1.144 57.211 58.200 0.257 0.000 0.973 11 S CB 1.835 65.286 63.200 0.418 0.000 1.121 11 S HN 0.321 nan 8.310 nan 0.000 0.523 12 P HA -0.220 nan 4.420 nan 0.000 0.222 12 P C 0.514 177.829 177.300 0.026 0.000 1.157 12 P CA 1.624 64.761 63.100 0.061 0.000 0.905 12 P CB -0.058 31.678 31.700 0.061 0.000 0.792 13 D N -3.011 117.402 120.400 0.021 0.000 2.339 13 D HA 0.167 4.807 4.640 0.000 0.000 0.217 13 D C 1.100 177.262 176.300 -0.230 0.000 1.050 13 D CA 0.555 54.498 54.000 -0.094 0.000 0.856 13 D CB -0.735 40.011 40.800 -0.090 0.000 0.922 13 D HN 0.267 nan 8.370 nan 0.000 0.518 14 G N 0.412 109.150 108.800 -0.104 0.000 2.164 14 G HA2 -0.198 3.762 3.960 0.000 0.000 0.212 14 G HA3 -0.198 3.762 3.960 0.000 0.000 0.212 14 G C -0.438 174.489 174.900 0.044 0.000 1.031 14 G CA -0.475 44.613 45.100 -0.020 0.000 0.730 14 G HN 0.465 nan 8.290 nan 0.000 0.501 15 H N -0.853 118.348 119.070 0.218 0.000 2.533 15 H HA 0.602 5.158 4.556 0.000 0.000 0.343 15 H C 0.376 175.709 175.328 0.008 0.000 1.160 15 H CA -0.887 55.184 56.048 0.038 0.000 1.218 15 H CB 1.539 31.182 29.762 -0.198 0.000 1.566 15 H HN 0.142 nan 8.280 nan 0.000 0.522 16 L N 3.228 124.435 121.223 -0.027 0.000 2.504 16 L HA 0.135 4.475 4.340 0.000 0.000 0.249 16 L C 0.714 177.465 176.870 -0.198 0.000 1.120 16 L CA -0.345 54.406 54.840 -0.149 0.000 0.997 16 L CB -0.042 41.859 42.059 -0.264 0.000 1.349 16 L HN 0.464 nan 8.230 nan 0.000 0.439 17 F N 0.126 119.914 119.950 -0.270 0.000 2.087 17 F HA -0.287 4.240 4.527 0.000 0.000 0.299 17 F C 2.489 177.790 175.800 -0.830 0.000 1.100 17 F CA 1.494 59.138 58.000 -0.594 0.000 1.226 17 F CB -0.152 38.421 39.000 -0.710 0.000 0.983 17 F HN 0.509 nan 8.300 nan 0.000 0.479 18 Q N 0.029 119.611 119.800 -0.363 0.000 2.297 18 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 18 Q C 2.463 178.396 176.000 -0.111 0.000 0.981 18 Q CA 1.265 56.934 55.803 -0.223 0.000 0.876 18 Q CB -0.683 27.992 28.738 -0.104 0.000 0.921 18 Q HN 0.364 nan 8.270 nan 0.000 0.446 19 V N 0.405 120.236 119.914 -0.138 0.000 2.379 19 V HA -0.149 3.971 4.120 0.000 0.000 0.243 19 V C 1.995 178.062 176.094 -0.045 0.000 1.035 19 V CA 1.304 63.562 62.300 -0.070 0.000 1.035 19 V CB -0.436 31.335 31.823 -0.086 0.000 0.673 19 V HN 0.310 nan 8.190 nan 0.000 0.457 20 E N -0.511 119.616 120.200 -0.122 0.000 2.153 20 E HA -0.204 4.146 4.350 0.000 0.000 0.194 20 E C 2.104 178.795 176.600 0.151 0.000 0.988 20 E CA 1.563 57.922 56.400 -0.068 0.000 0.811 20 E CB -0.219 29.331 29.700 -0.250 0.000 0.746 20 E HN 0.729 nan 8.360 nan 0.000 0.466 21 Y N 0.335 120.635 120.300 0.000 0.000 2.263 21 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 21 Y C 2.669 178.584 175.900 0.025 0.000 1.130 21 Y CA -0.004 58.116 58.100 0.032 0.000 1.179 21 Y CB -0.050 38.449 38.460 0.066 0.000 0.998 21 Y HN 0.093 nan 8.280 nan 0.000 0.532 22 A N 0.596 123.528 122.820 0.187 0.000 1.877 22 A HA -0.277 4.043 4.320 0.000 0.000 0.216 22 A C 1.986 179.629 177.584 0.098 0.000 1.186 22 A CA 1.795 53.903 52.037 0.119 0.000 0.620 22 A CB -0.830 18.221 19.000 0.085 0.000 0.822 22 A HN 0.486 nan 8.150 nan 0.000 0.443 23 Q N -0.695 119.154 119.800 0.082 0.000 2.181 23 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 23 Q C 1.887 177.923 176.000 0.060 0.000 0.980 23 Q CA 1.408 57.248 55.803 0.062 0.000 0.862 23 Q CB -0.100 28.662 28.738 0.040 0.000 0.905 23 Q HN 0.634 nan 8.270 nan 0.000 0.429 24 E N 0.250 120.495 120.200 0.075 0.000 2.072 24 E HA -0.128 4.222 4.350 0.000 0.000 0.190 24 E C 1.957 178.584 176.600 0.043 0.000 0.982 24 E CA 1.060 57.490 56.400 0.052 0.000 0.803 24 E CB -0.224 29.504 29.700 0.046 0.000 0.755 24 E HN 0.358 nan 8.360 nan 0.000 0.453 25 A N 1.228 124.083 122.820 0.058 0.000 1.972 25 A HA -0.121 4.199 4.320 0.000 0.000 0.219 25 A C 2.600 180.218 177.584 0.058 0.000 1.169 25 A CA 1.183 53.253 52.037 0.055 0.000 0.635 25 A CB -0.623 18.418 19.000 0.068 0.000 0.810 25 A HN 0.124 nan 8.150 nan 0.000 0.446 26 V N 0.148 120.100 119.914 0.063 0.000 2.343 26 V HA -0.248 3.872 4.120 0.000 0.000 0.247 26 V C 3.211 179.327 176.094 0.037 0.000 1.051 26 V CA 2.662 64.999 62.300 0.061 0.000 1.036 26 V CB -1.015 30.843 31.823 0.058 0.000 0.654 26 V HN 0.750 nan 8.190 nan 0.000 0.451 27 K N 0.338 120.755 120.400 0.028 0.000 2.063 27 K HA -0.207 4.113 4.320 0.000 0.000 0.208 27 K C 1.874 178.479 176.600 0.009 0.000 1.048 27 K CA 1.846 58.141 56.287 0.014 0.000 0.928 27 K CB -0.739 31.769 32.500 0.013 0.000 0.713 27 K HN 0.597 nan 8.250 nan 0.000 0.442 28 K N 0.438 120.847 120.400 0.015 0.000 2.632 28 K HA 0.108 4.428 4.320 0.000 0.000 0.196 28 K C 0.836 177.444 176.600 0.013 0.000 1.023 28 K CA 0.083 56.376 56.287 0.011 0.000 1.098 28 K CB -0.064 32.444 32.500 0.013 0.000 0.862 28 K HN 0.442 nan 8.250 nan 0.000 0.504 29 G N 0.023 108.831 108.800 0.013 0.000 2.434 29 G HA2 0.179 4.139 3.960 0.000 0.000 0.330 29 G HA3 0.179 4.139 3.960 0.000 0.000 0.330 29 G C -0.630 174.253 174.900 -0.028 0.000 1.155 29 G CA -0.643 44.462 45.100 0.007 0.000 0.917 29 G HN 0.008 nan 8.290 nan 0.000 0.493 30 S N 0.839 116.507 115.700 -0.053 0.000 2.546 30 S HA 0.152 4.622 4.470 0.000 0.000 0.290 30 S C 1.009 175.549 174.600 -0.099 0.000 1.262 30 S CA -0.076 58.077 58.200 -0.078 0.000 1.083 30 S CB 0.157 63.295 63.200 -0.104 0.000 0.859 30 S HN 0.685 nan 8.310 nan 0.000 0.495 31 T N 3.266 117.774 114.554 -0.076 0.000 2.854 31 T HA 0.324 4.674 4.350 0.000 0.000 0.336 31 T C 0.257 174.896 174.700 -0.102 0.000 1.095 31 T CA 0.086 62.141 62.100 -0.076 0.000 1.118 31 T CB 0.218 69.052 68.868 -0.056 0.000 1.025 31 T HN 0.832 nan 8.240 nan 0.000 0.549 32 A N 1.404 124.163 122.820 -0.102 0.000 2.480 32 A HA 0.626 4.946 4.320 0.000 0.000 0.289 32 A C -0.451 177.072 177.584 -0.103 0.000 1.044 32 A CA -0.865 51.104 52.037 -0.114 0.000 0.761 32 A CB 1.132 20.042 19.000 -0.150 0.000 1.289 32 A HN 1.044 nan 8.150 nan 0.000 0.401 33 V N -0.296 119.571 119.914 -0.080 0.000 2.960 33 V HA 1.057 5.177 4.120 0.000 0.000 0.315 33 V C 0.160 176.215 176.094 -0.065 0.000 1.087 33 V CA -0.210 62.045 62.300 -0.075 0.000 0.982 33 V CB 1.677 33.481 31.823 -0.031 0.000 1.039 33 V HN 1.844 nan 8.190 nan 0.000 0.437 34 G N 0.866 109.621 108.800 -0.074 0.000 2.731 34 G HA2 0.708 4.668 3.960 0.000 0.000 0.298 34 G HA3 0.708 4.668 3.960 0.000 0.000 0.298 34 G C -1.143 173.738 174.900 -0.032 0.000 1.424 34 G CA -0.141 44.932 45.100 -0.046 0.000 1.029 34 G HN 1.859 nan 8.290 nan 0.000 0.518 35 V N -0.697 119.224 119.914 0.011 0.000 2.656 35 V HA 0.793 4.913 4.120 0.000 0.000 0.307 35 V C -0.296 175.848 176.094 0.084 0.000 1.051 35 V CA -1.391 60.940 62.300 0.052 0.000 0.893 35 V CB 1.871 33.764 31.823 0.116 0.000 0.999 35 V HN 0.865 nan 8.190 nan 0.000 0.426 36 R N 2.903 123.471 120.500 0.114 0.000 2.215 36 R HA 0.639 4.979 4.340 0.000 0.000 0.336 36 R C 0.468 176.873 176.300 0.175 0.000 0.996 36 R CA 0.270 56.442 56.100 0.120 0.000 0.847 36 R CB 1.053 31.404 30.300 0.086 0.000 1.127 36 R HN 1.126 nan 8.270 nan 0.000 0.465 37 G N 2.531 111.397 108.800 0.110 0.000 2.714 37 G HA2 0.141 4.101 3.960 0.000 0.000 0.197 37 G HA3 0.141 4.101 3.960 0.000 0.000 0.197 37 G C 0.206 175.140 174.900 0.057 0.000 1.449 37 G CA -0.390 44.756 45.100 0.076 0.000 1.065 37 G HN 0.624 nan 8.290 nan 0.000 0.575 38 R N -1.358 119.161 120.500 0.032 0.000 2.513 38 R HA 0.254 4.594 4.340 0.000 0.000 0.245 38 R C 0.403 176.717 176.300 0.024 0.000 0.908 38 R CA 0.176 56.292 56.100 0.026 0.000 1.023 38 R CB 1.002 31.309 30.300 0.012 0.000 1.338 38 R HN 0.347 nan 8.270 nan 0.000 0.575 39 D N -0.682 119.731 120.400 0.022 0.000 2.502 39 D HA 0.241 4.881 4.640 0.000 0.000 0.232 39 D C 0.024 176.338 176.300 0.023 0.000 1.137 39 D CA 0.626 54.637 54.000 0.019 0.000 0.827 39 D CB 1.444 42.252 40.800 0.013 0.000 1.141 39 D HN 0.098 nan 8.370 nan 0.000 0.517 40 I N 0.750 121.337 120.570 0.027 0.000 2.702 40 I HA 0.424 4.594 4.170 0.000 0.000 0.287 40 I C -0.892 175.247 176.117 0.037 0.000 1.342 40 I CA -0.910 60.408 61.300 0.029 0.000 1.063 40 I CB 1.623 39.637 38.000 0.023 0.000 1.331 40 I HN -0.252 nan 8.210 nan 0.000 0.427 41 V N 5.274 125.213 119.914 0.040 0.000 2.539 41 V HA 0.919 5.039 4.120 0.000 0.000 0.292 41 V C 0.694 176.810 176.094 0.037 0.000 1.045 41 V CA -0.199 62.129 62.300 0.046 0.000 0.945 41 V CB 1.102 32.955 31.823 0.050 0.000 0.993 41 V HN 1.815 nan 8.190 nan 0.000 0.464 42 V N 3.512 123.448 119.914 0.037 0.000 2.919 42 V HA 1.024 5.144 4.120 0.000 0.000 0.316 42 V C -0.362 175.742 176.094 0.016 0.000 1.077 42 V CA -0.690 61.626 62.300 0.026 0.000 0.977 42 V CB 1.987 33.827 31.823 0.028 0.000 1.039 42 V HN 1.353 nan 8.190 nan 0.000 0.441 43 L N 1.687 122.914 121.223 0.006 0.000 2.505 43 L HA 1.066 5.406 4.340 0.000 0.000 0.259 43 L C -0.113 176.747 176.870 -0.016 0.000 0.952 43 L CA -0.189 54.646 54.840 -0.009 0.000 0.840 43 L CB 1.526 43.578 42.059 -0.011 0.000 1.358 43 L HN 1.926 nan 8.230 nan 0.000 0.409 44 G N 0.111 108.894 108.800 -0.028 0.000 2.701 44 G HA2 0.706 4.667 3.960 0.000 0.000 0.300 44 G HA3 0.706 4.667 3.960 0.000 0.000 0.300 44 G C -1.325 173.540 174.900 -0.058 0.000 1.410 44 G CA -0.348 44.732 45.100 -0.033 0.000 1.014 44 G HN 1.936 nan 8.290 nan 0.000 0.509 45 V N 1.815 121.686 119.914 -0.071 0.000 2.333 45 V HA 0.674 4.794 4.120 0.000 0.000 0.274 45 V C 0.781 176.825 176.094 -0.082 0.000 1.028 45 V CA 0.538 62.776 62.300 -0.104 0.000 0.851 45 V CB 0.163 31.898 31.823 -0.147 0.000 1.000 45 V HN 1.202 nan 8.190 nan 0.000 0.456 46 E N 4.648 124.801 120.200 -0.078 0.000 4.318 46 E HA 0.235 4.585 4.350 0.000 0.000 0.486 46 E C 1.385 177.949 176.600 -0.060 0.000 1.535 46 E CA 0.340 56.703 56.400 -0.060 0.000 3.006 46 E CB -0.384 29.283 29.700 -0.055 0.000 1.318 46 E HN 1.987 nan 8.360 nan 0.000 0.636 47 K N -0.629 119.742 120.400 -0.050 0.000 4.444 47 K HA 0.011 4.331 4.320 0.000 0.000 0.268 47 K C 1.236 177.810 176.600 -0.043 0.000 0.708 47 K CA 2.295 58.556 56.287 -0.042 0.000 0.558 47 K CB -2.703 29.774 32.500 -0.038 0.000 2.122 47 K HN 1.401 nan 8.250 nan 0.000 0.395 48 K N 0.349 120.725 120.400 -0.041 0.000 2.569 48 K HA 0.556 4.876 4.320 0.000 0.000 0.193 48 K C 1.591 178.176 176.600 -0.024 0.000 1.026 48 K CA 1.252 57.517 56.287 -0.038 0.000 1.093 48 K CB -1.553 30.925 32.500 -0.036 0.000 0.849 48 K HN 2.363 nan 8.250 nan 0.000 0.509 49 S N -0.938 114.749 115.700 -0.022 0.000 3.243 49 S HA 0.064 4.534 4.470 0.000 0.000 0.333 49 S C 0.861 175.454 174.600 -0.011 0.000 0.913 49 S CA 0.537 58.729 58.200 -0.014 0.000 1.310 49 S CB -2.406 60.788 63.200 -0.011 0.000 0.894 49 S HN 1.954 nan 8.310 nan 0.000 0.498 50 V N 0.405 120.312 119.914 -0.012 0.000 2.358 50 V HA 0.496 4.617 4.120 0.000 0.000 0.234 50 V C 1.593 177.684 176.094 -0.006 0.000 1.239 50 V CA 1.144 63.438 62.300 -0.009 0.000 1.343 50 V CB -1.106 30.711 31.823 -0.009 0.000 1.377 50 V HN 1.759 nan 8.190 nan 0.000 0.487 51 A N 3.400 126.217 122.820 -0.004 0.000 2.239 51 A HA 0.128 4.448 4.320 0.000 0.000 0.209 51 A C 2.025 179.608 177.584 -0.002 0.000 1.171 51 A CA 0.837 52.873 52.037 -0.002 0.000 0.768 51 A CB -0.307 18.692 19.000 -0.000 0.000 0.790 51 A HN 0.929 nan 8.150 nan 0.000 0.478 52 K N -3.910 116.489 120.400 -0.002 0.000 5.625 52 K HA -0.346 3.974 4.320 0.000 0.000 0.420 52 K C 1.392 177.992 176.600 -0.000 0.000 0.485 52 K CA 2.299 58.586 56.287 -0.001 0.000 1.772 52 K CB -2.313 30.186 32.500 -0.002 0.000 1.074 52 K HN 1.065 nan 8.250 nan 0.000 0.653 53 L N 1.016 122.239 121.223 0.000 0.000 2.551 53 L HA 0.135 4.475 4.340 0.000 0.000 0.228 53 L C 2.217 179.089 176.870 0.002 0.000 1.153 53 L CA 2.778 57.618 54.840 0.001 0.000 0.851 53 L CB -1.779 40.281 42.059 0.001 0.000 0.959 53 L HN 0.563 nan 8.230 nan 0.000 0.451 54 Q N -0.468 119.334 119.800 0.002 0.000 2.763 54 Q HA 0.426 4.766 4.340 0.000 0.000 0.248 54 Q C 0.403 176.406 176.000 0.005 0.000 1.149 54 Q CA 0.613 56.418 55.803 0.004 0.000 0.781 54 Q CB -0.135 28.605 28.738 0.004 0.000 4.267 54 Q HN 0.713 nan 8.270 nan 0.000 0.430 55 D N -2.735 117.668 120.400 0.006 0.000 2.491 55 D HA 0.340 4.980 4.640 0.000 0.000 0.232 55 D C 0.906 177.210 176.300 0.007 0.000 1.334 55 D CA 0.896 54.900 54.000 0.006 0.000 0.909 55 D CB -0.046 40.758 40.800 0.007 0.000 1.513 55 D HN 0.725 nan 8.370 nan 0.000 0.514 56 E N 3.322 123.525 120.200 0.004 0.000 2.351 56 E HA -0.352 3.998 4.350 0.000 0.000 0.249 56 E C 1.697 178.301 176.600 0.008 0.000 1.062 56 E CA 2.322 58.725 56.400 0.004 0.000 1.066 56 E CB -0.773 28.928 29.700 0.002 0.000 0.955 56 E HN 0.570 nan 8.360 nan 0.000 0.504 57 R N 0.558 121.063 120.500 0.009 0.000 2.136 57 R HA -0.150 4.190 4.340 0.000 0.000 0.242 57 R C 2.425 178.736 176.300 0.018 0.000 1.131 57 R CA 2.551 58.659 56.100 0.012 0.000 0.937 57 R CB -1.343 28.964 30.300 0.011 0.000 0.863 57 R HN 0.681 nan 8.270 nan 0.000 0.435 58 T N -1.534 113.031 114.554 0.017 0.000 3.802 58 T HA 0.150 4.500 4.350 0.000 0.000 0.243 58 T C 0.659 175.377 174.700 0.030 0.000 0.934 58 T CA 0.466 62.580 62.100 0.022 0.000 0.931 58 T CB -0.020 68.859 68.868 0.018 0.000 1.167 58 T HN 0.133 nan 8.240 nan 0.000 0.655 59 V N 0.210 120.146 119.914 0.036 0.000 5.919 59 V HA 0.152 4.272 4.120 0.000 0.000 0.972 59 V C -0.221 175.899 176.094 0.044 0.000 2.702 59 V CA -0.652 61.677 62.300 0.049 0.000 4.861 59 V CB -0.326 31.518 31.823 0.035 0.000 0.515 59 V HN 0.645 nan 8.190 nan 0.000 0.668 60 R N 1.184 121.706 120.500 0.037 0.000 2.351 60 R HA 0.405 4.745 4.340 0.000 0.000 0.318 60 R C 1.108 177.426 176.300 0.030 0.000 1.055 60 R CA 0.523 56.632 56.100 0.016 0.000 0.968 60 R CB 0.458 30.767 30.300 0.014 0.000 0.974 60 R HN 0.359 nan 8.270 nan 0.000 0.439 61 K N 2.993 123.353 120.400 -0.066 0.000 2.699 61 K HA 0.021 4.341 4.320 0.000 0.000 0.205 61 K C 0.303 176.834 176.600 -0.115 0.000 1.008 61 K CA 0.792 56.944 56.287 -0.224 0.000 1.100 61 K CB -0.771 31.360 32.500 -0.614 0.000 0.878 61 K HN 0.474 nan 8.250 nan 0.000 0.496 62 I N -1.098 119.475 120.570 0.004 0.000 2.465 62 I HA 0.500 4.670 4.170 0.000 0.000 0.291 62 I C -0.358 175.797 176.117 0.063 0.000 1.014 62 I CA -1.231 60.084 61.300 0.025 0.000 1.093 62 I CB 1.693 39.691 38.000 -0.002 0.000 1.267 62 I HN 0.065 nan 8.210 nan 0.000 0.431 63 C N 3.406 122.749 119.300 0.071 0.000 3.173 63 C HA 0.912 5.372 4.460 0.000 0.000 0.310 63 C C 0.016 175.029 174.990 0.039 0.000 1.306 63 C CA -0.862 58.191 59.018 0.058 0.000 1.426 63 C CB 1.763 29.545 27.740 0.070 0.000 1.800 63 C HN 0.920 nan 8.230 nan 0.000 0.470 64 A N 1.292 124.128 122.820 0.027 0.000 2.312 64 A HA 0.794 5.114 4.320 0.000 0.000 0.326 64 A C 0.227 177.818 177.584 0.011 0.000 1.172 64 A CA -0.379 51.670 52.037 0.019 0.000 0.821 64 A CB 0.418 19.427 19.000 0.016 0.000 1.166 64 A HN 0.912 nan 8.150 nan 0.000 0.493 65 L N 0.322 121.549 121.223 0.008 0.000 2.362 65 L HA 0.253 4.593 4.340 0.000 0.000 0.204 65 L C 0.783 177.649 176.870 -0.006 0.000 1.060 65 L CA 0.456 55.294 54.840 -0.004 0.000 0.827 65 L CB -0.009 42.045 42.059 -0.009 0.000 1.027 65 L HN 0.770 nan 8.230 nan 0.000 0.474 66 D N -1.544 118.857 120.400 0.001 0.000 2.846 66 D HA 0.139 4.779 4.640 0.000 0.000 0.273 66 D C -0.303 176.001 176.300 0.007 0.000 1.145 66 D CA -0.386 53.615 54.000 0.001 0.000 1.091 66 D CB 1.200 42.002 40.800 0.004 0.000 1.364 66 D HN -0.214 nan 8.370 nan 0.000 0.613 67 D N -1.116 119.288 120.400 0.007 0.000 2.349 67 D HA 0.126 4.767 4.640 0.000 0.000 0.214 67 D C 0.473 176.781 176.300 0.014 0.000 1.063 67 D CA 0.492 54.498 54.000 0.009 0.000 0.847 67 D CB -0.007 40.796 40.800 0.005 0.000 0.933 67 D HN 0.467 nan 8.370 nan 0.000 0.513 68 N N -0.426 118.284 118.700 0.018 0.000 2.159 68 N HA 0.292 5.032 4.740 0.000 0.000 0.217 68 N C 0.196 175.725 175.510 0.033 0.000 1.223 68 N CA 0.060 53.125 53.050 0.025 0.000 0.896 68 N CB 1.063 39.565 38.487 0.026 0.000 1.064 68 N HN -0.101 nan 8.380 nan 0.000 0.518 69 V N -0.184 119.747 119.914 0.028 0.000 3.114 69 V HA 0.826 4.946 4.120 0.000 0.000 0.308 69 V C -0.354 175.757 176.094 0.028 0.000 1.168 69 V CA -1.042 61.279 62.300 0.034 0.000 1.015 69 V CB 1.094 32.935 31.823 0.030 0.000 1.050 69 V HN 0.840 nan 8.190 nan 0.000 0.433 70 C N 2.079 121.399 119.300 0.034 0.000 3.320 70 C HA 0.984 5.444 4.460 0.000 0.000 0.335 70 C C -0.819 174.195 174.990 0.040 0.000 1.430 70 C CA -0.878 58.159 59.018 0.032 0.000 1.271 70 C CB 1.246 29.005 27.740 0.031 0.000 1.609 70 C HN 1.328 nan 8.230 nan 0.000 0.457 71 M N 0.994 120.621 119.600 0.044 0.000 2.682 71 M HA 0.894 5.374 4.480 0.000 0.000 0.272 71 M C -1.046 175.297 176.300 0.072 0.000 1.232 71 M CA -0.357 54.976 55.300 0.055 0.000 0.849 71 M CB 1.786 34.419 32.600 0.054 0.000 1.695 71 M HN 1.722 nan 8.290 nan 0.000 0.481 72 A N 1.357 124.217 122.820 0.066 0.000 2.413 72 A HA 0.994 5.314 4.320 0.000 0.000 0.307 72 A C -1.408 176.235 177.584 0.098 0.000 1.087 72 A CA -0.656 51.402 52.037 0.035 0.000 0.750 72 A CB 1.326 20.299 19.000 -0.045 0.000 1.296 72 A HN 1.213 nan 8.150 nan 0.000 0.423 73 F N -1.212 118.718 119.950 -0.033 0.000 2.692 73 F HA 0.922 5.449 4.527 0.000 0.000 0.320 73 F C -0.400 175.382 175.800 -0.031 0.000 1.123 73 F CA -0.948 57.030 58.000 -0.036 0.000 0.961 73 F CB 1.589 40.566 39.000 -0.038 0.000 1.383 73 F HN 1.014 nan 8.300 nan 0.000 0.483 74 A N 1.235 124.149 122.820 0.157 0.000 2.429 74 A HA 0.866 5.186 4.320 0.000 0.000 0.289 74 A C -0.283 177.429 177.584 0.213 0.000 1.043 74 A CA 0.017 52.077 52.037 0.039 0.000 0.722 74 A CB 0.691 19.669 19.000 -0.037 0.000 1.243 74 A HN 2.417 nan 8.150 nan 0.000 0.415 75 G N 0.266 109.214 108.800 0.246 0.000 2.334 75 G HA2 0.332 4.292 3.960 0.000 0.000 0.249 75 G HA3 0.332 4.292 3.960 0.000 0.000 0.249 75 G C -1.054 173.974 174.900 0.212 0.000 1.327 75 G CA -0.733 44.484 45.100 0.195 0.000 0.979 75 G HN 1.062 nan 8.290 nan 0.000 0.471 76 L N 1.905 123.210 121.223 0.135 0.000 2.615 76 L HA 0.169 4.509 4.340 0.000 0.000 0.271 76 L C 2.407 179.320 176.870 0.072 0.000 1.183 76 L CA 0.751 55.649 54.840 0.097 0.000 0.933 76 L CB 0.965 43.065 42.059 0.069 0.000 1.199 76 L HN 0.925 nan 8.230 nan 0.000 0.487 77 T N 2.614 117.235 114.554 0.111 0.000 2.607 77 T HA -0.280 4.070 4.350 0.000 0.000 0.267 77 T C 1.815 176.469 174.700 -0.077 0.000 1.049 77 T CA 1.875 64.023 62.100 0.080 0.000 1.162 77 T CB 0.090 69.037 68.868 0.132 0.000 0.863 77 T HN 0.760 nan 8.240 nan 0.000 0.424 78 A N 1.418 124.223 122.820 -0.024 0.000 1.917 78 A HA -0.151 4.169 4.320 0.000 0.000 0.219 78 A C 2.162 179.711 177.584 -0.057 0.000 1.182 78 A CA 2.399 54.417 52.037 -0.032 0.000 0.633 78 A CB -1.119 17.884 19.000 0.005 0.000 0.819 78 A HN 0.645 nan 8.150 nan 0.000 0.448 79 D N 0.042 120.422 120.400 -0.034 0.000 2.092 79 D HA -0.079 4.561 4.640 0.000 0.000 0.193 79 D C 2.285 178.483 176.300 -0.171 0.000 0.994 79 D CA 1.729 55.737 54.000 0.013 0.000 0.828 79 D CB -0.625 40.243 40.800 0.115 0.000 0.963 79 D HN 0.429 nan 8.370 nan 0.000 0.450 80 A N 0.992 123.593 122.820 -0.366 0.000 1.903 80 A HA -0.307 4.013 4.320 0.000 0.000 0.219 80 A C 2.156 179.464 177.584 -0.460 0.000 1.191 80 A CA 2.169 53.815 52.037 -0.651 0.000 0.638 80 A CB -0.697 17.325 19.000 -1.631 0.000 0.823 80 A HN 0.155 nan 8.150 nan 0.000 0.451 81 R N -0.583 119.713 120.500 -0.339 0.000 2.115 81 R HA -0.183 4.157 4.340 0.000 0.000 0.239 81 R C 2.039 178.245 176.300 -0.157 0.000 1.133 81 R CA 2.104 58.087 56.100 -0.194 0.000 0.935 81 R CB -0.477 29.756 30.300 -0.111 0.000 0.853 81 R HN 0.486 nan 8.270 nan 0.000 0.433 82 I N 0.627 121.120 120.570 -0.128 0.000 2.113 82 I HA -0.276 3.894 4.170 0.000 0.000 0.242 82 I C 2.531 178.533 176.117 -0.191 0.000 1.064 82 I CA 1.342 62.584 61.300 -0.097 0.000 1.320 82 I CB -1.256 36.746 38.000 0.003 0.000 1.028 82 I HN 0.114 nan 8.210 nan 0.000 0.406 83 V N 0.860 120.561 119.914 -0.356 0.000 2.407 83 V HA -0.266 3.854 4.120 0.000 0.000 0.248 83 V C 2.963 178.910 176.094 -0.246 0.000 1.055 83 V CA 1.909 63.941 62.300 -0.447 0.000 1.049 83 V CB -1.091 30.344 31.823 -0.645 0.000 0.662 83 V HN 0.482 nan 8.190 nan 0.000 0.455 84 I N 0.203 120.646 120.570 -0.213 0.000 2.076 84 I HA -0.256 3.914 4.170 0.000 0.000 0.237 84 I C 2.130 178.196 176.117 -0.085 0.000 1.059 84 I CA 2.679 63.901 61.300 -0.130 0.000 1.317 84 I CB -1.438 36.490 38.000 -0.119 0.000 1.037 84 I HN 0.471 nan 8.210 nan 0.000 0.398 85 N N -0.094 118.559 118.700 -0.078 0.000 2.585 85 N HA -0.113 4.627 4.740 0.000 0.000 0.188 85 N C 1.882 177.373 175.510 -0.032 0.000 1.102 85 N CA 0.859 53.881 53.050 -0.046 0.000 0.920 85 N CB -0.330 38.136 38.487 -0.035 0.000 0.963 85 N HN 0.666 nan 8.380 nan 0.000 0.447 86 R N 0.239 120.717 120.500 -0.036 0.000 2.112 86 R HA 0.186 4.526 4.340 0.000 0.000 0.216 86 R C 2.024 178.340 176.300 0.026 0.000 1.080 86 R CA 0.672 56.784 56.100 0.020 0.000 0.996 86 R CB -0.040 30.282 30.300 0.038 0.000 0.902 86 R HN 0.102 nan 8.270 nan 0.000 0.449 87 A N 1.302 124.125 122.820 0.005 0.000 1.929 87 A HA -0.118 4.202 4.320 0.000 0.000 0.216 87 A C 2.064 179.592 177.584 -0.092 0.000 1.176 87 A CA 0.891 52.900 52.037 -0.047 0.000 0.628 87 A CB -0.267 18.722 19.000 -0.018 0.000 0.816 87 A HN 0.164 nan 8.150 nan 0.000 0.444 88 R N -0.601 119.866 120.500 -0.056 0.000 2.083 88 R HA -0.120 4.220 4.340 0.000 0.000 0.237 88 R C 2.050 178.317 176.300 -0.054 0.000 1.137 88 R CA 1.656 57.728 56.100 -0.046 0.000 0.951 88 R CB -0.611 29.671 30.300 -0.031 0.000 0.851 88 R HN 0.389 nan 8.270 nan 0.000 0.434 89 V N 0.968 120.849 119.914 -0.054 0.000 2.295 89 V HA -0.237 3.883 4.120 0.000 0.000 0.246 89 V C 2.240 178.281 176.094 -0.089 0.000 1.049 89 V CA 2.077 64.347 62.300 -0.050 0.000 1.024 89 V CB -0.486 31.323 31.823 -0.024 0.000 0.648 89 V HN 0.304 nan 8.190 nan 0.000 0.447 90 E N -0.246 119.843 120.200 -0.185 0.000 2.160 90 E HA -0.219 4.131 4.350 0.000 0.000 0.195 90 E C 2.086 178.590 176.600 -0.159 0.000 0.991 90 E CA 1.888 58.104 56.400 -0.307 0.000 0.810 90 E CB -0.699 28.459 29.700 -0.903 0.000 0.742 90 E HN 0.632 nan 8.360 nan 0.000 0.466 91 C N 0.581 119.810 119.300 -0.118 0.000 2.432 91 C HA -0.094 4.366 4.460 0.000 0.000 0.277 91 C C 2.472 177.454 174.990 -0.013 0.000 1.249 91 C CA 0.969 59.960 59.018 -0.045 0.000 1.725 91 C CB -0.755 26.963 27.740 -0.037 0.000 2.028 91 C HN 0.499 nan 8.230 nan 0.000 0.477 92 Q N 0.261 120.045 119.800 -0.026 0.000 2.172 92 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 92 Q C 2.291 178.280 176.000 -0.019 0.000 0.964 92 Q CA 1.163 56.954 55.803 -0.020 0.000 0.855 92 Q CB -0.591 28.135 28.738 -0.021 0.000 0.918 92 Q HN 0.605 nan 8.270 nan 0.000 0.444 93 S N -0.128 115.563 115.700 -0.016 0.000 2.489 93 S HA -0.081 4.389 4.470 0.000 0.000 0.228 93 S C 1.569 176.176 174.600 0.012 0.000 0.995 93 S CA 0.234 58.430 58.200 -0.007 0.000 0.934 93 S CB -0.179 63.017 63.200 -0.005 0.000 0.771 93 S HN 0.467 nan 8.310 nan 0.000 0.522 94 H N 0.902 119.909 119.070 -0.105 0.000 2.547 94 H HA 0.180 4.736 4.556 0.000 0.000 0.272 94 H C 1.836 177.078 175.328 -0.143 0.000 0.989 94 H CA 0.582 56.534 56.048 -0.159 0.000 1.214 94 H CB 0.189 29.787 29.762 -0.274 0.000 1.389 94 H HN 0.258 nan 8.280 nan 0.000 0.577 95 R N -0.436 119.988 120.500 -0.127 0.000 2.223 95 R HA 0.105 4.445 4.340 0.000 0.000 0.198 95 R C 2.177 178.405 176.300 -0.120 0.000 0.984 95 R CA 0.042 56.051 56.100 -0.152 0.000 1.018 95 R CB 0.509 30.759 30.300 -0.083 0.000 0.945 95 R HN 0.264 nan 8.270 nan 0.000 0.479 96 L N 0.002 121.174 121.223 -0.085 0.000 2.249 96 L HA -0.039 4.301 4.340 0.000 0.000 0.207 96 L C 2.390 179.219 176.870 -0.069 0.000 1.090 96 L CA 1.273 56.076 54.840 -0.062 0.000 0.802 96 L CB -0.327 41.710 42.059 -0.036 0.000 0.947 96 L HN 0.298 nan 8.230 nan 0.000 0.453 97 T N -2.983 111.522 114.554 -0.081 0.000 2.770 97 T HA 0.034 4.384 4.350 0.000 0.000 0.258 97 T C 0.952 175.583 174.700 -0.115 0.000 1.039 97 T CA 0.338 62.394 62.100 -0.072 0.000 1.143 97 T CB -0.364 68.478 68.868 -0.043 0.000 0.866 97 T HN -0.037 nan 8.240 nan 0.000 0.428 98 V N 1.270 121.057 119.914 -0.212 0.000 3.302 98 V HA 0.440 4.560 4.120 0.000 0.000 0.316 98 V C 1.516 177.478 176.094 -0.220 0.000 1.111 98 V CA -0.545 61.605 62.300 -0.250 0.000 1.029 98 V CB 1.798 33.348 31.823 -0.456 0.000 1.170 98 V HN 0.500 nan 8.190 nan 0.000 0.452 99 E N -0.551 119.539 120.200 -0.183 0.000 2.330 99 E HA 0.040 4.390 4.350 0.000 0.000 0.200 99 E C 0.129 176.643 176.600 -0.142 0.000 0.922 99 E CA -0.151 56.168 56.400 -0.135 0.000 0.935 99 E CB 0.308 29.955 29.700 -0.089 0.000 0.917 99 E HN 0.836 nan 8.360 nan 0.000 0.491 100 D N 2.698 123.001 120.400 -0.162 0.000 2.363 100 D HA 0.045 4.685 4.640 0.000 0.000 0.240 100 D C -1.853 174.356 176.300 -0.152 0.000 1.236 100 D CA -0.832 53.090 54.000 -0.129 0.000 0.927 100 D CB 0.284 41.019 40.800 -0.108 0.000 1.150 100 D HN 0.185 nan 8.370 nan 0.000 0.458 101 P HA 0.099 nan 4.420 nan 0.000 0.297 101 P C -0.350 176.990 177.300 0.068 0.000 1.303 101 P CA -0.468 62.619 63.100 -0.021 0.000 0.753 101 P CB 0.624 32.321 31.700 -0.006 0.000 1.281 102 V N 0.123 120.092 119.914 0.092 0.000 2.546 102 V HA 0.217 4.337 4.120 0.000 0.000 0.284 102 V C 1.352 177.461 176.094 0.026 0.000 1.050 102 V CA -0.118 62.219 62.300 0.062 0.000 0.981 102 V CB 0.655 32.489 31.823 0.018 0.000 0.990 102 V HN 0.793 nan 8.190 nan 0.000 0.474 103 T N 2.388 116.945 114.554 0.005 0.000 2.788 103 T HA 0.278 4.628 4.350 0.000 0.000 0.280 103 T C 1.178 175.912 174.700 0.057 0.000 0.984 103 T CA -0.155 61.975 62.100 0.050 0.000 0.972 103 T CB 1.344 70.254 68.868 0.070 0.000 1.039 103 T HN 0.209 nan 8.240 nan 0.000 0.530 104 V N 1.010 120.964 119.914 0.067 0.000 2.244 104 V HA -0.052 4.068 4.120 0.000 0.000 0.244 104 V C 2.776 178.840 176.094 -0.050 0.000 1.042 104 V CA 2.276 64.622 62.300 0.078 0.000 1.006 104 V CB -1.163 30.770 31.823 0.184 0.000 0.641 104 V HN 1.043 nan 8.190 nan 0.000 0.446 105 E N -0.694 119.436 120.200 -0.116 0.000 2.016 105 E HA -0.251 4.099 4.350 0.000 0.000 0.190 105 E C 2.220 178.634 176.600 -0.310 0.000 0.985 105 E CA 1.389 57.542 56.400 -0.411 0.000 0.802 105 E CB -0.413 29.148 29.700 -0.231 0.000 0.762 105 E HN 0.564 nan 8.360 nan 0.000 0.448 106 Y N 1.105 121.267 120.300 -0.231 0.000 2.003 106 Y HA -0.366 4.184 4.550 0.000 0.000 0.261 106 Y C 2.194 177.948 175.900 -0.244 0.000 1.211 106 Y CA 2.339 60.301 58.100 -0.231 0.000 1.098 106 Y CB -0.646 37.659 38.460 -0.257 0.000 0.925 106 Y HN 0.269 nan 8.280 nan 0.000 0.498 107 I N -0.004 120.509 120.570 -0.096 0.000 2.264 107 I HA -0.275 3.895 4.170 0.000 0.000 0.248 107 I C 2.206 178.192 176.117 -0.219 0.000 1.111 107 I CA 2.385 63.603 61.300 -0.135 0.000 1.382 107 I CB -0.880 37.108 38.000 -0.020 0.000 1.060 107 I HN 0.416 nan 8.210 nan 0.000 0.418 108 T N 0.437 114.799 114.554 -0.320 0.000 2.777 108 T HA -0.160 4.190 4.350 0.000 0.000 0.266 108 T C 2.083 176.428 174.700 -0.592 0.000 1.040 108 T CA 1.384 63.243 62.100 -0.401 0.000 1.141 108 T CB -0.254 68.300 68.868 -0.523 0.000 0.868 108 T HN 0.336 nan 8.240 nan 0.000 0.444 109 R N -0.367 119.671 120.500 -0.770 0.000 2.083 109 R HA -0.155 4.185 4.340 0.000 0.000 0.237 109 R C 2.310 178.307 176.300 -0.505 0.000 1.137 109 R CA 1.616 57.219 56.100 -0.828 0.000 0.951 109 R CB -0.534 29.394 30.300 -0.620 0.000 0.851 109 R HN 0.481 nan 8.270 nan 0.000 0.434 110 Y N 1.277 121.225 120.300 -0.586 0.000 2.114 110 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 110 Y C 1.967 177.685 175.900 -0.302 0.000 1.165 110 Y CA 2.094 59.923 58.100 -0.451 0.000 1.148 110 Y CB -0.269 37.899 38.460 -0.486 0.000 0.972 110 Y HN 0.056 nan 8.280 nan 0.000 0.504 111 I N -0.052 120.377 120.570 -0.235 0.000 2.286 111 I HA -0.306 3.864 4.170 0.000 0.000 0.248 111 I C 2.672 178.621 176.117 -0.280 0.000 1.115 111 I CA 1.095 62.238 61.300 -0.261 0.000 1.392 111 I CB -0.841 37.063 38.000 -0.159 0.000 1.065 111 I HN 0.353 nan 8.210 nan 0.000 0.418 112 A N -0.102 122.562 122.820 -0.261 0.000 1.902 112 A HA -0.211 4.109 4.320 0.000 0.000 0.217 112 A C 2.505 180.012 177.584 -0.128 0.000 1.181 112 A CA 2.128 54.081 52.037 -0.141 0.000 0.623 112 A CB -0.785 18.164 19.000 -0.084 0.000 0.818 112 A HN 0.335 nan 8.150 nan 0.000 0.443 113 S N -0.861 114.710 115.700 -0.216 0.000 2.382 113 S HA -0.137 4.333 4.470 0.000 0.000 0.228 113 S C 1.875 176.372 174.600 -0.172 0.000 1.027 113 S CA 1.465 59.555 58.200 -0.183 0.000 0.991 113 S CB -0.427 62.625 63.200 -0.246 0.000 0.823 113 S HN 0.495 nan 8.310 nan 0.000 0.469 114 L N 1.645 122.689 121.223 -0.299 0.000 2.027 114 L HA -0.014 4.326 4.340 0.000 0.000 0.206 114 L C 2.032 178.942 176.870 0.066 0.000 1.074 114 L CA 1.913 56.640 54.840 -0.188 0.000 0.745 114 L CB -0.621 41.199 42.059 -0.399 0.000 0.898 114 L HN 0.123 nan 8.230 nan 0.000 0.433 115 K N -0.990 119.422 120.400 0.021 0.000 2.026 115 K HA -0.208 4.112 4.320 0.000 0.000 0.208 115 K C 2.173 178.872 176.600 0.164 0.000 1.048 115 K CA 1.382 57.786 56.287 0.195 0.000 0.929 115 K CB -0.358 32.202 32.500 0.100 0.000 0.713 115 K HN 0.353 nan 8.250 nan 0.000 0.439 116 Q N 1.654 121.502 119.800 0.079 0.000 2.061 116 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 116 Q C 2.039 178.082 176.000 0.071 0.000 0.984 116 Q CA 1.622 57.460 55.803 0.058 0.000 0.846 116 Q CB -0.116 28.640 28.738 0.030 0.000 0.902 116 Q HN 0.237 nan 8.270 nan 0.000 0.421 117 R N -0.820 119.736 120.500 0.093 0.000 2.094 117 R HA -0.187 4.153 4.340 0.000 0.000 0.239 117 R C 2.029 178.391 176.300 0.102 0.000 1.137 117 R CA 1.731 57.886 56.100 0.091 0.000 0.943 117 R CB -0.417 29.958 30.300 0.125 0.000 0.850 117 R HN 0.303 nan 8.270 nan 0.000 0.433 118 Y N 0.194 120.475 120.300 -0.031 0.000 2.749 118 Y HA -0.109 4.441 4.550 0.000 0.000 0.321 118 Y C 1.784 177.610 175.900 -0.124 0.000 1.195 118 Y CA 1.220 59.250 58.100 -0.117 0.000 1.338 118 Y CB -0.202 38.096 38.460 -0.271 0.000 1.017 118 Y HN 0.196 nan 8.280 nan 0.000 0.517 119 T N -4.395 110.176 114.554 0.029 0.000 3.084 119 T HA 0.129 4.479 4.350 0.000 0.000 0.270 119 T C 0.874 175.525 174.700 -0.082 0.000 1.008 119 T CA -0.118 61.960 62.100 -0.037 0.000 0.900 119 T CB 0.212 69.060 68.868 -0.033 0.000 1.084 119 T HN 0.328 nan 8.240 nan 0.000 0.538 120 Q N 0.589 120.345 119.800 -0.074 0.000 2.023 120 Q HA 0.377 4.717 4.340 0.000 0.000 0.221 120 Q C -1.067 174.876 176.000 -0.095 0.000 0.806 120 Q CA -0.199 55.556 55.803 -0.079 0.000 1.052 120 Q CB 0.950 29.661 28.738 -0.046 0.000 1.229 120 Q HN 0.355 nan 8.270 nan 0.000 0.440 121 S N 0.698 116.314 115.700 -0.141 0.000 2.502 121 S HA 0.450 4.920 4.470 0.000 0.000 0.304 121 S C -0.544 173.943 174.600 -0.187 0.000 1.097 121 S CA -0.838 57.257 58.200 -0.174 0.000 1.045 121 S CB 1.239 64.284 63.200 -0.258 0.000 1.019 121 S HN 0.283 nan 8.310 nan 0.000 0.481 122 N N 1.133 119.733 118.700 -0.167 0.000 2.374 122 N HA 0.211 4.951 4.740 0.000 0.000 0.241 122 N C 1.415 176.797 175.510 -0.212 0.000 1.262 122 N CA 1.387 54.321 53.050 -0.193 0.000 0.880 122 N CB 0.294 38.670 38.487 -0.184 0.000 1.105 122 N HN 1.031 nan 8.380 nan 0.000 0.438 123 G N 0.378 109.016 108.800 -0.269 0.000 2.245 123 G HA2 -0.337 3.624 3.960 0.000 0.000 0.264 123 G HA3 -0.337 3.624 3.960 0.000 0.000 0.264 123 G C 0.133 175.023 174.900 -0.017 0.000 0.985 123 G CA 0.457 45.469 45.100 -0.147 0.000 0.625 123 G HN 0.611 nan 8.290 nan 0.000 0.536 124 R N -0.168 120.254 120.500 -0.131 0.000 2.668 124 R HA 0.733 5.073 4.340 0.000 0.000 0.279 124 R C 0.340 176.583 176.300 -0.094 0.000 0.976 124 R CA -0.851 55.158 56.100 -0.151 0.000 0.978 124 R CB 1.421 31.471 30.300 -0.416 0.000 1.133 124 R HN 0.251 nan 8.270 nan 0.000 0.484 125 R N 1.905 122.372 120.500 -0.055 0.000 2.668 125 R HA 0.452 4.792 4.340 0.000 0.000 0.279 125 R C -2.456 173.799 176.300 -0.076 0.000 0.976 125 R CA -1.828 54.249 56.100 -0.038 0.000 0.978 125 R CB 1.303 31.596 30.300 -0.011 0.000 1.133 125 R HN 0.347 nan 8.270 nan 0.000 0.484 126 P HA 0.148 nan 4.420 nan 0.000 0.276 126 P C -1.002 176.203 177.300 -0.159 0.000 1.261 126 P CA -0.182 62.865 63.100 -0.088 0.000 0.800 126 P CB 0.395 32.090 31.700 -0.007 0.000 1.066 127 F N -0.204 119.745 119.950 -0.002 0.000 2.438 127 F HA 0.340 4.867 4.527 0.000 0.000 0.356 127 F C 1.647 177.435 175.800 -0.020 0.000 1.099 127 F CA 0.021 57.986 58.000 -0.058 0.000 1.185 127 F CB 0.310 39.222 39.000 -0.147 0.000 1.115 127 F HN 0.249 nan 8.300 nan 0.000 0.526 128 G N 5.905 114.806 108.800 0.168 0.000 3.636 128 G HA2 0.452 4.412 3.960 0.000 0.000 0.260 128 G HA3 0.452 4.412 3.960 0.000 0.000 0.260 128 G C -0.428 174.540 174.900 0.113 0.000 1.014 128 G CA -0.150 45.021 45.100 0.119 0.000 1.797 128 G HN 0.667 nan 8.290 nan 0.000 0.637 129 I N -3.224 117.412 120.570 0.110 0.000 2.842 129 I HA 0.693 4.863 4.170 0.000 0.000 0.297 129 I C -0.815 175.351 176.117 0.081 0.000 1.380 129 I CA -0.899 60.462 61.300 0.102 0.000 1.018 129 I CB 2.070 40.101 38.000 0.053 0.000 1.311 129 I HN -0.104 nan 8.210 nan 0.000 0.439 130 S N 2.520 118.276 115.700 0.095 0.000 2.621 130 S HA 0.959 5.429 4.470 0.000 0.000 0.302 130 S C -0.424 174.222 174.600 0.077 0.000 1.093 130 S CA -0.505 57.733 58.200 0.064 0.000 1.017 130 S CB 1.815 65.037 63.200 0.037 0.000 1.077 130 S HN 0.977 nan 8.310 nan 0.000 0.517 131 A N 1.597 124.448 122.820 0.051 0.000 2.449 131 A HA 0.756 5.076 4.320 0.000 0.000 0.302 131 A C -1.506 176.098 177.584 0.034 0.000 1.048 131 A CA -0.641 51.432 52.037 0.059 0.000 0.708 131 A CB 0.779 19.803 19.000 0.040 0.000 1.274 131 A HN 0.719 nan 8.150 nan 0.000 0.410 132 L N 3.089 124.326 121.223 0.024 0.000 2.295 132 L HA 0.463 4.803 4.340 0.000 0.000 0.281 132 L C -0.863 176.036 176.870 0.048 0.000 1.018 132 L CA -0.115 54.729 54.840 0.006 0.000 0.841 132 L CB 0.931 42.962 42.059 -0.047 0.000 1.218 132 L HN 0.581 nan 8.230 nan 0.000 0.424 133 I N 3.717 124.342 120.570 0.092 0.000 2.353 133 I HA 0.452 4.623 4.170 0.000 0.000 0.293 133 I C -0.202 175.989 176.117 0.124 0.000 0.992 133 I CA -0.626 60.734 61.300 0.100 0.000 1.268 133 I CB 1.784 39.847 38.000 0.104 0.000 1.387 133 I HN 0.203 nan 8.210 nan 0.000 0.478 134 V N 4.238 124.207 119.914 0.092 0.000 2.864 134 V HA 0.999 5.119 4.120 0.000 0.000 0.314 134 V C 0.182 176.328 176.094 0.086 0.000 1.073 134 V CA -0.552 61.801 62.300 0.089 0.000 0.956 134 V CB 1.847 33.704 31.823 0.058 0.000 1.023 134 V HN 1.012 nan 8.190 nan 0.000 0.435 135 G N 0.229 109.083 108.800 0.090 0.000 2.376 135 G HA2 0.568 4.528 3.960 0.000 0.000 0.302 135 G HA3 0.568 4.528 3.960 0.000 0.000 0.302 135 G C -1.392 173.559 174.900 0.085 0.000 1.586 135 G CA -0.083 45.065 45.100 0.079 0.000 0.907 135 G HN 1.359 nan 8.290 nan 0.000 0.655 136 F N -0.807 119.184 119.950 0.068 0.000 2.420 136 F HA 0.747 5.274 4.527 0.000 0.000 0.342 136 F C 0.698 176.539 175.800 0.068 0.000 1.113 136 F CA -0.101 57.938 58.000 0.065 0.000 1.059 136 F CB 0.642 39.672 39.000 0.049 0.000 1.128 136 F HN 1.279 nan 8.300 nan 0.000 0.475 137 D N 1.805 122.251 120.400 0.077 0.000 2.540 137 D HA 0.487 5.127 4.640 0.000 0.000 0.237 137 D C 0.433 176.766 176.300 0.055 0.000 1.181 137 D CA 0.130 54.175 54.000 0.075 0.000 1.119 137 D CB -1.549 39.304 40.800 0.089 0.000 1.119 137 D HN 2.053 nan 8.370 nan 0.000 0.498 138 F N -0.572 119.405 119.950 0.046 0.000 2.293 138 F HA 0.290 4.817 4.527 0.000 0.000 0.433 138 F C 1.542 177.361 175.800 0.031 0.000 0.900 138 F CA 1.102 59.122 58.000 0.034 0.000 1.106 138 F CB -1.515 37.501 39.000 0.027 0.000 0.859 138 F HN 1.684 nan 8.300 nan 0.000 0.525 139 D N 0.534 120.950 120.400 0.027 0.000 2.873 139 D HA 0.394 5.034 4.640 0.000 0.000 0.228 139 D C 1.328 177.645 176.300 0.030 0.000 1.122 139 D CA 1.879 55.894 54.000 0.024 0.000 0.758 139 D CB -1.469 39.343 40.800 0.020 0.000 1.094 139 D HN 3.216 nan 8.370 nan 0.000 0.434 140 G N -2.837 105.983 108.800 0.034 0.000 2.428 140 G HA2 1.015 4.975 3.960 0.000 0.000 0.305 140 G HA3 1.015 4.975 3.960 0.000 0.000 0.305 140 G C 0.251 175.176 174.900 0.042 0.000 1.260 140 G CA 0.944 46.068 45.100 0.039 0.000 0.853 140 G HN 1.451 nan 8.290 nan 0.000 0.480 141 T N 0.912 115.495 114.554 0.047 0.000 2.788 141 T HA 0.735 5.085 4.350 0.000 0.000 0.287 141 T C -2.307 172.428 174.700 0.057 0.000 1.007 141 T CA -1.313 60.816 62.100 0.047 0.000 1.005 141 T CB 0.556 69.451 68.868 0.046 0.000 1.012 141 T HN 0.437 nan 8.240 nan 0.000 0.530 142 P HA 0.445 nan 4.420 nan 0.000 0.297 142 P C -1.049 176.290 177.300 0.065 0.000 1.331 142 P CA -0.462 62.675 63.100 0.062 0.000 0.803 142 P CB 1.167 32.899 31.700 0.053 0.000 0.929 143 R N 2.147 122.699 120.500 0.087 0.000 2.828 143 R HA 0.752 5.092 4.340 0.000 0.000 0.264 143 R C -0.695 175.649 176.300 0.073 0.000 1.022 143 R CA -1.160 54.983 56.100 0.072 0.000 1.021 143 R CB 1.481 31.876 30.300 0.158 0.000 1.163 143 R HN 0.384 nan 8.270 nan 0.000 0.494 144 L N 1.345 122.543 121.223 -0.041 0.000 2.436 144 L HA 0.490 4.830 4.340 0.000 0.000 0.268 144 L C -1.886 174.926 176.870 -0.097 0.000 0.974 144 L CA -0.443 54.405 54.840 0.012 0.000 0.826 144 L CB 1.538 43.609 42.059 0.020 0.000 1.291 144 L HN 0.525 nan 8.230 nan 0.000 0.406 145 Y N 2.634 123.027 120.300 0.156 0.000 2.576 145 Y HA 0.843 5.393 4.550 0.000 0.000 0.346 145 Y C 0.172 176.176 175.900 0.175 0.000 1.018 145 Y CA -0.089 58.146 58.100 0.225 0.000 1.050 145 Y CB 2.132 40.701 38.460 0.182 0.000 1.280 145 Y HN 0.686 nan 8.280 nan 0.000 0.474 146 Q N 0.027 120.090 119.800 0.437 0.000 2.389 146 Q HA 0.816 5.156 4.340 0.000 0.000 0.277 146 Q C -0.971 175.188 176.000 0.265 0.000 1.082 146 Q CA -0.805 55.130 55.803 0.219 0.000 0.810 146 Q CB 2.042 30.765 28.738 -0.025 0.000 1.374 146 Q HN 0.717 nan 8.270 nan 0.000 0.422 147 T N -1.278 113.365 114.554 0.148 0.000 2.909 147 T HA 0.768 5.118 4.350 0.000 0.000 0.299 147 T C -1.112 173.642 174.700 0.091 0.000 1.073 147 T CA -0.151 62.028 62.100 0.131 0.000 0.999 147 T CB 1.792 70.700 68.868 0.067 0.000 1.098 147 T HN 0.951 nan 8.240 nan 0.000 0.477 148 D N 1.196 121.652 120.400 0.094 0.000 2.450 148 D HA 0.429 5.069 4.640 0.000 0.000 0.238 148 D C -2.266 174.078 176.300 0.072 0.000 1.020 148 D CA -2.149 51.898 54.000 0.079 0.000 1.010 148 D CB 1.383 42.236 40.800 0.089 0.000 1.342 148 D HN 0.218 nan 8.370 nan 0.000 0.530 149 P HA -0.200 nan 4.420 nan 0.000 0.217 149 P C 1.632 178.973 177.300 0.067 0.000 1.148 149 P CA 2.383 65.534 63.100 0.085 0.000 0.828 149 P CB -0.003 31.745 31.700 0.080 0.000 0.783 150 S N -1.416 114.313 115.700 0.050 0.000 2.420 150 S HA -0.101 4.369 4.470 0.000 0.000 0.237 150 S C 1.840 176.465 174.600 0.042 0.000 1.023 150 S CA 1.546 59.766 58.200 0.034 0.000 0.991 150 S CB -1.588 61.632 63.200 0.034 0.000 0.792 150 S HN 0.342 nan 8.310 nan 0.000 0.488 151 G N 0.401 109.234 108.800 0.056 0.000 2.179 151 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 151 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 151 G C 0.209 175.159 174.900 0.082 0.000 0.990 151 G CA 0.285 45.419 45.100 0.058 0.000 0.646 151 G HN 1.335 nan 8.290 nan 0.000 0.517 152 T N -0.725 113.863 114.554 0.057 0.000 2.904 152 T HA 0.677 5.027 4.350 0.000 0.000 0.290 152 T C -0.253 174.450 174.700 0.005 0.000 1.018 152 T CA 0.177 62.265 62.100 -0.019 0.000 1.075 152 T CB 1.764 70.598 68.868 -0.055 0.000 0.986 152 T HN 1.573 nan 8.240 nan 0.000 0.523 153 Y N -0.651 119.478 120.300 -0.286 0.000 2.544 153 Y HA 0.747 5.297 4.550 0.000 0.000 0.342 153 Y C -1.013 174.671 175.900 -0.360 0.000 1.062 153 Y CA -1.314 56.675 58.100 -0.186 0.000 1.023 153 Y CB 1.426 39.852 38.460 -0.057 0.000 1.308 153 Y HN 0.804 nan 8.280 nan 0.000 0.457 154 H N 1.476 120.752 119.070 0.344 0.000 2.980 154 H HA 0.764 5.320 4.556 0.000 0.000 0.367 154 H C -1.169 174.362 175.328 0.339 0.000 1.206 154 H CA -0.725 55.441 56.048 0.197 0.000 1.126 154 H CB 2.210 31.931 29.762 -0.068 0.000 1.838 154 H HN 1.032 nan 8.280 nan 0.000 0.552 155 A N 1.408 124.300 122.820 0.119 0.000 2.289 155 A HA 0.472 4.792 4.320 0.000 0.000 0.298 155 A C -1.203 176.276 177.584 -0.175 0.000 1.208 155 A CA -0.432 51.402 52.037 -0.338 0.000 0.845 155 A CB 0.071 18.681 19.000 -0.649 0.000 1.125 155 A HN 0.459 nan 8.150 nan 0.000 0.517 156 W N 1.030 122.207 121.300 -0.206 0.000 2.647 156 W HA 0.586 5.246 4.660 0.000 0.000 0.353 156 W C 1.112 177.510 176.519 -0.201 0.000 1.080 156 W CA -0.050 57.198 57.345 -0.161 0.000 1.208 156 W CB 1.808 31.200 29.460 -0.113 0.000 1.396 156 W HN 0.727 nan 8.180 nan 0.000 0.573 157 K N 0.886 121.273 120.400 -0.021 0.000 2.243 157 K HA 0.631 4.951 4.320 0.000 0.000 0.201 157 K C 0.533 176.912 176.600 -0.368 0.000 1.051 157 K CA 1.301 57.451 56.287 -0.229 0.000 0.970 157 K CB -0.130 32.121 32.500 -0.415 0.000 0.755 157 K HN 0.789 nan 8.250 nan 0.000 0.465 158 A N -2.792 119.904 122.820 -0.208 0.000 2.569 158 A HA 0.620 4.940 4.320 0.000 0.000 0.292 158 A C -0.719 176.832 177.584 -0.055 0.000 1.032 158 A CA 0.187 52.119 52.037 -0.176 0.000 0.669 158 A CB -0.182 18.612 19.000 -0.343 0.000 1.290 158 A HN 1.422 nan 8.150 nan 0.000 0.422 159 N N -1.149 117.449 118.700 -0.170 0.000 3.348 159 N HA 0.935 5.675 4.740 0.000 0.000 0.233 159 N C -0.714 174.611 175.510 -0.308 0.000 1.440 159 N CA 0.222 53.050 53.050 -0.369 0.000 0.887 159 N CB 0.776 38.657 38.487 -1.010 0.000 1.410 159 N HN 2.507 nan 8.380 nan 0.000 0.502 160 A N 0.013 122.630 122.820 -0.338 0.000 2.515 160 A HA 0.934 5.254 4.320 0.000 0.000 0.298 160 A C -0.774 176.680 177.584 -0.218 0.000 1.059 160 A CA -0.333 51.578 52.037 -0.210 0.000 0.698 160 A CB 0.554 19.491 19.000 -0.105 0.000 1.289 160 A HN 1.969 nan 8.150 nan 0.000 0.404 161 I N -1.033 119.442 120.570 -0.158 0.000 2.865 161 I HA 0.943 5.113 4.170 0.000 0.000 0.302 161 I C 0.303 176.373 176.117 -0.078 0.000 1.140 161 I CA -0.288 60.942 61.300 -0.118 0.000 1.021 161 I CB 2.062 39.994 38.000 -0.114 0.000 1.233 161 I HN 1.887 nan 8.210 nan 0.000 0.427 162 G N 1.650 110.421 108.800 -0.048 0.000 2.428 162 G HA2 0.255 4.215 3.960 0.000 0.000 0.202 162 G HA3 0.255 4.215 3.960 0.000 0.000 0.202 162 G C -0.150 174.733 174.900 -0.028 0.000 1.247 162 G CA -0.285 44.794 45.100 -0.035 0.000 1.020 162 G HN 1.275 nan 8.290 nan 0.000 0.529 163 R N 0.024 120.507 120.500 -0.028 0.000 2.480 163 R HA 0.594 4.934 4.340 0.000 0.000 0.303 163 R C 2.251 178.536 176.300 -0.024 0.000 0.985 163 R CA 1.581 57.667 56.100 -0.023 0.000 1.051 163 R CB -0.844 29.441 30.300 -0.024 0.000 0.935 163 R HN 2.837 nan 8.270 nan 0.000 0.410 164 G N 0.641 109.430 108.800 -0.017 0.000 2.200 164 G HA2 -0.105 3.856 3.960 0.000 0.000 0.267 164 G HA3 -0.105 3.856 3.960 0.000 0.000 0.267 164 G C 1.486 176.378 174.900 -0.013 0.000 0.993 164 G CA 1.294 46.385 45.100 -0.015 0.000 0.701 164 G HN 2.140 nan 8.290 nan 0.000 0.524 165 A N -0.553 122.254 122.820 -0.021 0.000 2.032 165 A HA 0.135 4.455 4.320 0.000 0.000 0.221 165 A C 2.537 180.115 177.584 -0.011 0.000 1.165 165 A CA 2.907 54.926 52.037 -0.030 0.000 0.645 165 A CB -0.749 18.219 19.000 -0.054 0.000 0.807 165 A HN 1.742 nan 8.150 nan 0.000 0.453 166 K N -0.329 120.073 120.400 0.002 0.000 2.026 166 K HA -0.114 4.206 4.320 0.000 0.000 0.208 166 K C 2.261 178.882 176.600 0.034 0.000 1.048 166 K CA 2.077 58.376 56.287 0.021 0.000 0.929 166 K CB -1.274 31.238 32.500 0.020 0.000 0.713 166 K HN 0.573 nan 8.250 nan 0.000 0.439 167 S N 0.717 116.432 115.700 0.026 0.000 2.349 167 S HA -0.139 4.331 4.470 0.000 0.000 0.216 167 S C 2.232 176.879 174.600 0.078 0.000 1.033 167 S CA 1.458 59.680 58.200 0.036 0.000 1.021 167 S CB -0.547 62.655 63.200 0.003 0.000 0.968 167 S HN 0.338 nan 8.310 nan 0.000 0.426 168 V N 2.541 122.494 119.914 0.065 0.000 2.439 168 V HA -0.294 3.826 4.120 0.000 0.000 0.253 168 V C 2.984 179.168 176.094 0.150 0.000 1.074 168 V CA 2.345 64.723 62.300 0.130 0.000 1.076 168 V CB -1.659 30.203 31.823 0.066 0.000 0.664 168 V HN 0.626 nan 8.190 nan 0.000 0.461 169 R N 0.098 120.646 120.500 0.080 0.000 2.062 169 R HA -0.097 4.243 4.340 0.000 0.000 0.229 169 R C 2.366 178.725 176.300 0.099 0.000 1.128 169 R CA 2.238 58.378 56.100 0.067 0.000 0.960 169 R CB -1.548 28.782 30.300 0.049 0.000 0.855 169 R HN 0.684 nan 8.270 nan 0.000 0.432 170 E N 0.158 120.424 120.200 0.109 0.000 2.118 170 E HA -0.139 4.211 4.350 0.000 0.000 0.195 170 E C 1.811 178.506 176.600 0.159 0.000 0.992 170 E CA 1.386 57.853 56.400 0.112 0.000 0.804 170 E CB -0.711 29.049 29.700 0.098 0.000 0.741 170 E HN 0.707 nan 8.360 nan 0.000 0.458 171 F N 0.946 120.908 119.950 0.020 0.000 2.039 171 F HA -0.003 4.524 4.527 0.000 0.000 0.294 171 F C 2.337 178.159 175.800 0.036 0.000 1.130 171 F CA 1.650 59.663 58.000 0.023 0.000 1.189 171 F CB -0.672 38.337 39.000 0.014 0.000 0.983 171 F HN 0.151 nan 8.300 nan 0.000 0.471 172 L N 0.274 121.451 121.223 -0.077 0.000 2.089 172 L HA -0.296 4.044 4.340 0.000 0.000 0.213 172 L C 2.280 179.083 176.870 -0.110 0.000 1.079 172 L CA 2.004 56.741 54.840 -0.172 0.000 0.758 172 L CB -0.902 41.132 42.059 -0.042 0.000 0.891 172 L HN 0.281 nan 8.230 nan 0.000 0.433 173 E N 0.056 120.238 120.200 -0.031 0.000 2.333 173 E HA -0.165 4.185 4.350 0.000 0.000 0.198 173 E C 1.717 178.309 176.600 -0.013 0.000 1.007 173 E CA 1.149 57.550 56.400 0.001 0.000 0.845 173 E CB -0.054 29.665 29.700 0.032 0.000 0.766 173 E HN 0.513 nan 8.360 nan 0.000 0.507 174 K N 0.879 121.238 120.400 -0.069 0.000 2.593 174 K HA 0.183 4.503 4.320 0.000 0.000 0.208 174 K C 0.409 176.920 176.600 -0.149 0.000 1.051 174 K CA -0.173 56.074 56.287 -0.065 0.000 1.111 174 K CB -0.037 32.461 32.500 -0.003 0.000 0.849 174 K HN 0.048 nan 8.250 nan 0.000 0.479 175 N N -1.496 117.094 118.700 -0.184 0.000 1.952 175 N HA 0.060 4.800 4.740 0.000 0.000 0.228 175 N C -0.969 174.502 175.510 -0.065 0.000 1.398 175 N CA -0.213 52.715 53.050 -0.203 0.000 0.817 175 N CB 0.390 38.596 38.487 -0.468 0.000 1.101 175 N HN 0.389 nan 8.380 nan 0.000 0.498 176 Y N 3.419 123.638 120.300 -0.135 0.000 2.404 176 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 176 Y C 0.152 176.017 175.900 -0.057 0.000 0.995 176 Y CA 0.056 58.106 58.100 -0.082 0.000 1.201 176 Y CB 0.454 38.879 38.460 -0.058 0.000 1.151 176 Y HN -0.021 nan 8.280 nan 0.000 0.517 177 T N 1.242 115.575 114.554 -0.368 0.000 2.885 177 T HA 0.182 4.532 4.350 0.000 0.000 0.322 177 T C 0.230 174.727 174.700 -0.338 0.000 1.387 177 T CA -0.880 61.061 62.100 -0.265 0.000 1.041 177 T CB 1.312 70.103 68.868 -0.130 0.000 1.287 177 T HN 0.520 nan 8.240 nan 0.000 0.491 178 D N 1.244 121.509 120.400 -0.225 0.000 2.170 178 D HA -0.211 4.429 4.640 0.000 0.000 0.193 178 D C 1.517 177.722 176.300 -0.157 0.000 1.004 178 D CA 1.942 55.835 54.000 -0.179 0.000 0.860 178 D CB 0.142 40.882 40.800 -0.101 0.000 0.931 178 D HN 0.814 nan 8.370 nan 0.000 0.448 179 E N 1.316 121.439 120.200 -0.127 0.000 2.028 179 E HA 0.038 4.388 4.350 0.000 0.000 0.191 179 E C 1.092 177.626 176.600 -0.110 0.000 0.988 179 E CA 0.533 56.876 56.400 -0.096 0.000 0.799 179 E CB -0.099 29.558 29.700 -0.070 0.000 0.755 179 E HN 0.156 nan 8.360 nan 0.000 0.447 180 A N 0.962 123.701 122.820 -0.135 0.000 2.526 180 A HA 0.303 4.623 4.320 0.000 0.000 0.267 180 A C 0.760 178.255 177.584 -0.149 0.000 1.095 180 A CA 0.816 52.776 52.037 -0.127 0.000 0.775 180 A CB -1.397 17.520 19.000 -0.138 0.000 1.036 180 A HN 0.755 nan 8.150 nan 0.000 0.510 181 I N 0.009 120.526 120.570 -0.088 0.000 6.431 181 I HA 0.077 4.247 4.170 0.000 0.000 0.126 181 I C 0.676 176.743 176.117 -0.083 0.000 1.825 181 I CA 2.005 63.265 61.300 -0.068 0.000 2.040 181 I CB -2.655 35.313 38.000 -0.053 0.000 3.487 181 I HN 1.670 nan 8.210 nan 0.000 0.170 182 E N 0.309 120.467 120.200 -0.070 0.000 2.465 182 E HA 0.654 5.004 4.350 0.000 0.000 0.191 182 E C 1.087 177.664 176.600 -0.037 0.000 1.053 182 E CA 1.622 57.984 56.400 -0.064 0.000 0.869 182 E CB 0.142 29.805 29.700 -0.061 0.000 0.977 182 E HN 2.836 nan 8.360 nan 0.000 0.483 183 T N -0.414 114.123 114.554 -0.028 0.000 2.982 183 T HA 0.446 4.796 4.350 0.000 0.000 0.321 183 T C 0.240 174.935 174.700 -0.007 0.000 1.229 183 T CA -0.105 61.986 62.100 -0.015 0.000 1.044 183 T CB 1.120 69.980 68.868 -0.013 0.000 1.184 183 T HN -0.145 nan 8.240 nan 0.000 0.477 184 D N 1.393 121.792 120.400 -0.001 0.000 2.244 184 D HA -0.080 4.560 4.640 0.000 0.000 0.197 184 D C 2.050 178.354 176.300 0.006 0.000 1.006 184 D CA 2.527 56.530 54.000 0.006 0.000 0.888 184 D CB -0.252 40.552 40.800 0.008 0.000 0.912 184 D HN 0.883 nan 8.370 nan 0.000 0.452 185 D N -0.089 120.313 120.400 0.003 0.000 2.117 185 D HA -0.066 4.575 4.640 0.000 0.000 0.198 185 D C 1.939 178.242 176.300 0.004 0.000 0.982 185 D CA 0.771 54.773 54.000 0.004 0.000 0.828 185 D CB -0.530 40.271 40.800 0.002 0.000 0.967 185 D HN 0.099 nan 8.370 nan 0.000 0.464 186 L N -0.242 120.980 121.223 -0.001 0.000 2.375 186 L HA 0.249 4.589 4.340 0.000 0.000 0.215 186 L C 3.066 179.937 176.870 0.002 0.000 1.108 186 L CA 2.038 56.876 54.840 -0.002 0.000 0.830 186 L CB -0.517 41.534 42.059 -0.014 0.000 0.959 186 L HN 0.413 nan 8.230 nan 0.000 0.457 187 T N -0.823 113.733 114.554 0.004 0.000 2.643 187 T HA -0.214 4.136 4.350 0.000 0.000 0.264 187 T C 1.961 176.678 174.700 0.029 0.000 1.045 187 T CA 3.130 65.240 62.100 0.017 0.000 1.155 187 T CB -1.044 67.837 68.868 0.021 0.000 0.863 187 T HN 0.196 nan 8.240 nan 0.000 0.420 188 I N 1.537 122.121 120.570 0.024 0.000 2.953 188 I HA 0.341 4.511 4.170 0.000 0.000 0.271 188 I C 2.802 178.936 176.117 0.028 0.000 1.286 188 I CA 2.349 63.664 61.300 0.026 0.000 1.449 188 I CB -2.302 35.709 38.000 0.019 0.000 1.086 188 I HN 0.780 nan 8.210 nan 0.000 0.483 189 K N 0.032 120.449 120.400 0.028 0.000 2.029 189 K HA 0.115 4.435 4.320 0.000 0.000 0.205 189 K C 2.136 178.766 176.600 0.050 0.000 1.042 189 K CA 1.156 57.463 56.287 0.033 0.000 0.949 189 K CB -1.081 31.433 32.500 0.025 0.000 0.740 189 K HN 0.592 nan 8.250 nan 0.000 0.442 190 L N 1.339 122.590 121.223 0.046 0.000 2.051 190 L HA -0.163 4.177 4.340 0.000 0.000 0.214 190 L C 2.438 179.359 176.870 0.085 0.000 1.076 190 L CA 1.819 56.693 54.840 0.056 0.000 0.758 190 L CB -0.578 41.507 42.059 0.044 0.000 0.890 190 L HN 0.221 nan 8.230 nan 0.000 0.433 191 V N -0.568 119.387 119.914 0.069 0.000 2.261 191 V HA -0.309 3.811 4.120 0.000 0.000 0.246 191 V C 2.941 179.078 176.094 0.072 0.000 1.047 191 V CA 2.221 64.560 62.300 0.064 0.000 1.015 191 V CB -1.137 30.710 31.823 0.040 0.000 0.642 191 V HN 0.546 nan 8.190 nan 0.000 0.446 192 I N 0.571 121.176 120.570 0.059 0.000 2.194 192 I HA -0.262 3.908 4.170 0.000 0.000 0.246 192 I C 2.694 178.855 176.117 0.073 0.000 1.093 192 I CA 3.326 64.656 61.300 0.050 0.000 1.355 192 I CB -1.805 36.218 38.000 0.039 0.000 1.046 192 I HN 0.491 nan 8.210 nan 0.000 0.413 193 K N 0.319 120.791 120.400 0.120 0.000 2.001 193 K HA 0.226 4.546 4.320 0.000 0.000 0.208 193 K C 2.669 179.426 176.600 0.262 0.000 1.048 193 K CA 2.128 58.527 56.287 0.187 0.000 0.932 193 K CB -1.537 31.125 32.500 0.269 0.000 0.715 193 K HN 1.377 nan 8.250 nan 0.000 0.437 194 A N 1.126 124.182 122.820 0.393 0.000 1.873 194 A HA 0.119 4.439 4.320 0.000 0.000 0.218 194 A C 2.877 180.546 177.584 0.143 0.000 1.193 194 A CA 3.382 55.683 52.037 0.439 0.000 0.629 194 A CB -1.294 17.886 19.000 0.300 0.000 0.826 194 A HN 1.242 nan 8.150 nan 0.000 0.447 195 L N -0.668 120.605 121.223 0.083 0.000 1.971 195 L HA 0.042 4.382 4.340 0.000 0.000 0.215 195 L C 3.269 180.130 176.870 -0.015 0.000 1.072 195 L CA 3.563 58.415 54.840 0.019 0.000 0.758 195 L CB -2.195 39.870 42.059 0.009 0.000 0.889 195 L HN 1.053 nan 8.230 nan 0.000 0.433 196 L N -0.341 120.874 121.223 -0.013 0.000 2.127 196 L HA 0.077 4.417 4.340 0.000 0.000 0.211 196 L C 2.692 179.499 176.870 -0.104 0.000 1.089 196 L CA 2.979 57.792 54.840 -0.044 0.000 0.757 196 L CB -2.393 39.651 42.059 -0.026 0.000 0.899 196 L HN 0.945 nan 8.230 nan 0.000 0.434 197 E N -0.724 119.369 120.200 -0.178 0.000 2.445 197 E HA 0.411 4.761 4.350 0.000 0.000 0.204 197 E C 1.377 177.829 176.600 -0.247 0.000 1.194 197 E CA 1.820 58.000 56.400 -0.367 0.000 0.950 197 E CB -1.070 28.070 29.700 -0.934 0.000 0.976 197 E HN 2.124 nan 8.360 nan 0.000 0.519 198 V N -3.441 116.391 119.914 -0.138 0.000 3.841 198 V HA 0.452 4.572 4.120 0.000 0.000 0.274 198 V C 1.187 177.242 176.094 -0.064 0.000 1.808 198 V CA 0.229 62.473 62.300 -0.093 0.000 1.205 198 V CB -0.689 31.089 31.823 -0.074 0.000 0.994 198 V HN 0.798 nan 8.190 nan 0.000 0.334 199 V N 1.457 121.336 119.914 -0.059 0.000 2.508 199 V HA 0.566 4.686 4.120 0.000 0.000 0.281 199 V C 0.580 176.649 176.094 -0.041 0.000 1.041 199 V CA 0.439 62.712 62.300 -0.044 0.000 1.016 199 V CB 0.752 32.553 31.823 -0.036 0.000 0.984 199 V HN 0.757 nan 8.190 nan 0.000 0.478 200 Q N 3.960 123.739 119.800 -0.035 0.000 2.394 200 Q HA 0.077 4.417 4.340 0.000 0.000 0.303 200 Q C 0.353 176.336 176.000 -0.027 0.000 1.117 200 Q CA 0.520 56.305 55.803 -0.030 0.000 0.966 200 Q CB 0.357 29.079 28.738 -0.026 0.000 1.275 200 Q HN 0.869 nan 8.270 nan 0.000 0.429 201 S N 1.138 116.823 115.700 -0.025 0.000 2.562 201 S HA 0.419 4.889 4.470 0.000 0.000 0.281 201 S C 0.696 175.286 174.600 -0.018 0.000 1.333 201 S CA 0.229 58.416 58.200 -0.022 0.000 1.052 201 S CB 1.017 64.205 63.200 -0.020 0.000 0.884 201 S HN 0.908 nan 8.310 nan 0.000 0.506 202 G N 1.093 109.884 108.800 -0.016 0.000 3.288 202 G HA2 0.101 4.061 3.960 0.000 0.000 0.195 202 G HA3 0.101 4.061 3.960 0.000 0.000 0.195 202 G C 0.930 175.823 174.900 -0.012 0.000 1.093 202 G CA 0.306 45.398 45.100 -0.013 0.000 0.852 202 G HN 1.789 nan 8.290 nan 0.000 0.453 203 G N 0.104 108.896 108.800 -0.013 0.000 2.328 203 G HA2 0.077 4.037 3.960 0.000 0.000 0.256 203 G HA3 0.077 4.037 3.960 0.000 0.000 0.256 203 G C 1.339 176.232 174.900 -0.011 0.000 1.014 203 G CA 2.181 47.274 45.100 -0.011 0.000 0.620 203 G HN 2.002 nan 8.290 nan 0.000 0.530 204 K N 0.268 120.661 120.400 -0.011 0.000 2.522 204 K HA 0.346 4.666 4.320 0.000 0.000 0.194 204 K C 1.445 178.037 176.600 -0.014 0.000 1.026 204 K CA 1.105 57.385 56.287 -0.011 0.000 1.119 204 K CB -0.463 32.031 32.500 -0.009 0.000 0.856 204 K HN 0.547 nan 8.250 nan 0.000 0.513 205 N N -0.075 118.616 118.700 -0.017 0.000 2.205 205 N HA 0.142 4.882 4.740 0.000 0.000 0.201 205 N C -0.326 175.169 175.510 -0.025 0.000 1.128 205 N CA 0.024 53.062 53.050 -0.021 0.000 0.867 205 N CB 0.544 39.018 38.487 -0.023 0.000 0.996 205 N HN 0.283 nan 8.380 nan 0.000 0.503 206 I N 1.001 121.558 120.570 -0.022 0.000 2.924 206 I HA 0.375 4.545 4.170 0.000 0.000 0.316 206 I C 0.737 176.840 176.117 -0.023 0.000 1.014 206 I CA -0.496 60.789 61.300 -0.024 0.000 1.106 206 I CB 1.069 39.059 38.000 -0.017 0.000 1.311 206 I HN -0.005 nan 8.210 nan 0.000 0.502 207 E N 2.941 123.125 120.200 -0.026 0.000 3.124 207 E HA 0.573 4.923 4.350 0.000 0.000 0.331 207 E C -0.564 176.023 176.600 -0.023 0.000 1.139 207 E CA -0.015 56.371 56.400 -0.023 0.000 0.949 207 E CB -0.096 29.587 29.700 -0.030 0.000 1.423 207 E HN 0.693 nan 8.360 nan 0.000 0.388 208 L N -0.241 120.974 121.223 -0.015 0.000 2.482 208 L HA 1.000 5.340 4.340 0.000 0.000 0.242 208 L C 1.012 177.878 176.870 -0.005 0.000 1.210 208 L CA -0.033 54.801 54.840 -0.010 0.000 0.819 208 L CB 0.598 42.655 42.059 -0.002 0.000 1.203 208 L HN 2.148 nan 8.230 nan 0.000 0.495 209 A N -1.039 121.781 122.820 -0.001 0.000 2.555 209 A HA 0.741 5.061 4.320 0.000 0.000 0.299 209 A C -0.674 176.915 177.584 0.008 0.000 0.962 209 A CA 0.411 52.450 52.037 0.004 0.000 0.646 209 A CB -0.144 18.857 19.000 0.003 0.000 1.327 209 A HN 2.693 nan 8.150 nan 0.000 0.428 210 V N -3.694 116.227 119.914 0.012 0.000 3.202 210 V HA 1.098 5.218 4.120 0.000 0.000 0.306 210 V C 0.007 176.111 176.094 0.018 0.000 1.283 210 V CA -0.116 62.194 62.300 0.017 0.000 1.065 210 V CB 1.248 33.083 31.823 0.018 0.000 1.079 210 V HN 2.802 nan 8.190 nan 0.000 0.448 211 M N 0.741 120.355 119.600 0.022 0.000 2.395 211 M HA 1.046 5.527 4.480 0.000 0.000 0.307 211 M C -0.106 176.208 176.300 0.023 0.000 1.091 211 M CA -0.397 54.916 55.300 0.022 0.000 0.919 211 M CB 1.248 33.864 32.600 0.026 0.000 1.662 211 M HN 2.028 nan 8.290 nan 0.000 0.440 212 R N 1.262 121.774 120.500 0.020 0.000 2.459 212 R HA 0.814 5.154 4.340 0.000 0.000 0.281 212 R C 0.978 177.291 176.300 0.022 0.000 1.050 212 R CA 0.225 56.337 56.100 0.020 0.000 1.055 212 R CB -0.474 29.835 30.300 0.016 0.000 1.045 212 R HN 2.337 nan 8.270 nan 0.000 0.495 213 R N 0.488 121.002 120.500 0.023 0.000 2.416 213 R HA -0.031 4.309 4.340 0.000 0.000 0.205 213 R C 0.547 176.860 176.300 0.022 0.000 1.150 213 R CA 1.475 57.590 56.100 0.025 0.000 1.139 213 R CB -1.016 29.298 30.300 0.024 0.000 0.861 213 R HN 0.898 nan 8.270 nan 0.000 0.480 214 D N -3.445 116.966 120.400 0.019 0.000 1.675 214 D HA -0.048 4.592 4.640 0.000 0.000 0.756 214 D C 0.074 176.382 176.300 0.014 0.000 0.603 214 D CA 0.042 54.051 54.000 0.016 0.000 1.278 214 D CB -0.262 40.546 40.800 0.013 0.000 1.227 214 D HN 0.578 nan 8.370 nan 0.000 0.412 215 Q N 1.162 120.970 119.800 0.014 0.000 2.318 215 Q HA 0.562 4.902 4.340 0.000 0.000 0.222 215 Q C 0.644 176.651 176.000 0.013 0.000 1.003 215 Q CA 0.331 56.141 55.803 0.012 0.000 0.936 215 Q CB 1.012 29.756 28.738 0.011 0.000 1.204 215 Q HN 0.174 nan 8.270 nan 0.000 0.524 216 S N 1.011 116.717 115.700 0.011 0.000 2.629 216 S HA 0.183 4.653 4.470 0.000 0.000 0.250 216 S C -0.057 174.551 174.600 0.013 0.000 1.318 216 S CA -0.054 58.152 58.200 0.011 0.000 0.970 216 S CB -0.024 63.181 63.200 0.009 0.000 0.996 216 S HN 0.500 nan 8.310 nan 0.000 0.563 217 L N -0.606 120.624 121.223 0.013 0.000 2.375 217 L HA 0.699 5.039 4.340 0.000 0.000 0.268 217 L C 0.096 176.973 176.870 0.012 0.000 1.058 217 L CA 0.013 54.861 54.840 0.014 0.000 0.803 217 L CB 1.208 43.276 42.059 0.015 0.000 1.212 217 L HN 0.795 nan 8.230 nan 0.000 0.451 218 K N 5.072 125.479 120.400 0.012 0.000 2.613 218 K HA 0.559 4.880 4.320 0.000 0.000 0.248 218 K C -1.080 175.525 176.600 0.009 0.000 0.959 218 K CA -0.222 56.070 56.287 0.010 0.000 0.855 218 K CB 0.639 33.144 32.500 0.009 0.000 1.143 218 K HN 0.644 nan 8.250 nan 0.000 0.437 219 I N 4.442 125.017 120.570 0.007 0.000 2.291 219 I HA 0.207 4.377 4.170 0.000 0.000 0.292 219 I C 0.406 176.526 176.117 0.004 0.000 1.064 219 I CA -0.675 60.628 61.300 0.005 0.000 1.269 219 I CB 0.741 38.744 38.000 0.006 0.000 1.418 219 I HN 0.588 nan 8.210 nan 0.000 0.485 220 L N 6.940 128.165 121.223 0.004 0.000 2.529 220 L HA -0.029 4.311 4.340 0.000 0.000 0.287 220 L C 0.714 177.585 176.870 0.002 0.000 1.241 220 L CA 0.021 54.863 54.840 0.003 0.000 0.857 220 L CB -0.032 42.029 42.059 0.003 0.000 1.113 220 L HN 0.684 nan 8.230 nan 0.000 0.504 221 N N 4.057 122.758 118.700 0.002 0.000 2.524 221 N HA 0.176 4.916 4.740 0.000 0.000 0.283 221 N C -2.009 173.501 175.510 0.001 0.000 1.142 221 N CA -1.809 51.242 53.050 0.001 0.000 0.984 221 N CB 0.703 39.191 38.487 0.002 0.000 1.155 221 N HN 0.335 nan 8.380 nan 0.000 0.467 222 P HA -0.164 nan 4.420 nan 0.000 0.222 222 P C 1.054 178.354 177.300 -0.000 0.000 1.142 222 P CA 1.760 64.860 63.100 -0.001 0.000 0.788 222 P CB 0.126 31.825 31.700 -0.002 0.000 0.767 223 E N 0.846 121.046 120.200 0.000 0.000 2.008 223 E HA -0.149 4.201 4.350 0.000 0.000 0.191 223 E C 2.234 178.835 176.600 0.002 0.000 0.986 223 E CA 1.687 58.088 56.400 0.001 0.000 0.807 223 E CB -1.876 27.825 29.700 0.001 0.000 0.766 223 E HN 0.403 nan 8.360 nan 0.000 0.450 224 E N -0.016 120.185 120.200 0.002 0.000 2.396 224 E HA 0.128 4.478 4.350 0.000 0.000 0.200 224 E C 2.157 178.760 176.600 0.003 0.000 1.023 224 E CA 2.086 58.488 56.400 0.003 0.000 0.857 224 E CB -1.461 28.241 29.700 0.004 0.000 0.775 224 E HN 1.083 nan 8.360 nan 0.000 0.525 225 I N 0.546 121.117 120.570 0.002 0.000 2.206 225 I HA 0.257 4.427 4.170 0.000 0.000 0.239 225 I C 2.735 178.853 176.117 0.002 0.000 1.078 225 I CA 2.175 63.476 61.300 0.002 0.000 1.367 225 I CB -1.562 36.438 38.000 -0.000 0.000 1.078 225 I HN 0.605 nan 8.210 nan 0.000 0.413 226 E N 1.147 121.347 120.200 0.001 0.000 2.209 226 E HA -0.233 4.117 4.350 0.000 0.000 0.196 226 E C 2.357 178.958 176.600 0.002 0.000 0.993 226 E CA 2.775 59.176 56.400 0.001 0.000 0.819 226 E CB -1.365 28.334 29.700 -0.000 0.000 0.745 226 E HN 1.024 nan 8.360 nan 0.000 0.477 227 K N -1.031 119.371 120.400 0.003 0.000 1.984 227 K HA 0.057 4.377 4.320 0.000 0.000 0.209 227 K C 2.558 179.161 176.600 0.005 0.000 1.046 227 K CA 2.117 58.407 56.287 0.004 0.000 0.934 227 K CB -1.724 30.778 32.500 0.003 0.000 0.717 227 K HN 1.121 nan 8.250 nan 0.000 0.438 228 Y N 0.128 120.432 120.300 0.006 0.000 2.571 228 Y HA 0.412 4.962 4.550 0.000 0.000 0.294 228 Y C 2.639 178.545 175.900 0.010 0.000 1.141 228 Y CA 1.361 59.466 58.100 0.009 0.000 1.308 228 Y CB -1.082 37.384 38.460 0.010 0.000 1.002 228 Y HN 0.383 nan 8.280 nan 0.000 0.551 229 V N -1.236 118.682 119.914 0.007 0.000 3.649 229 V HA 0.546 4.666 4.120 0.000 0.000 0.275 229 V C 1.836 177.933 176.094 0.005 0.000 1.281 229 V CA 1.532 63.836 62.300 0.006 0.000 1.143 229 V CB -0.466 31.359 31.823 0.003 0.000 0.892 229 V HN 0.704 nan 8.190 nan 0.000 0.441 230 A N -0.662 122.161 122.820 0.006 0.000 2.026 230 A HA 0.412 4.732 4.320 0.000 0.000 0.198 230 A C 1.969 179.556 177.584 0.006 0.000 1.390 230 A CA 1.346 53.386 52.037 0.005 0.000 0.915 230 A CB -0.028 18.974 19.000 0.003 0.000 0.974 230 A HN 0.808 nan 8.150 nan 0.000 0.477 231 E N -0.346 119.859 120.200 0.007 0.000 2.396 231 E HA 0.146 4.496 4.350 0.000 0.000 0.200 231 E C 1.347 177.953 176.600 0.011 0.000 1.023 231 E CA 1.956 58.361 56.400 0.008 0.000 0.857 231 E CB -1.188 28.517 29.700 0.008 0.000 0.775 231 E HN 1.425 nan 8.360 nan 0.000 0.525 232 I N -1.771 118.807 120.570 0.013 0.000 4.624 232 I HA 0.613 4.783 4.170 0.000 0.000 0.327 232 I C 2.280 178.406 176.117 0.014 0.000 1.295 232 I CA 1.308 62.619 61.300 0.018 0.000 1.267 232 I CB -0.371 37.644 38.000 0.025 0.000 1.249 232 I HN 0.497 nan 8.210 nan 0.000 0.440 233 E N 1.549 121.754 120.200 0.010 0.000 2.110 233 E HA -0.152 4.198 4.350 0.000 0.000 0.193 233 E C 2.268 178.871 176.600 0.005 0.000 0.988 233 E CA 2.198 58.602 56.400 0.005 0.000 0.804 233 E CB -0.863 28.838 29.700 0.003 0.000 0.745 233 E HN 1.010 nan 8.360 nan 0.000 0.458 234 K N -0.387 120.016 120.400 0.006 0.000 2.284 234 K HA 0.384 4.704 4.320 0.000 0.000 0.198 234 K C 2.280 178.885 176.600 0.008 0.000 1.048 234 K CA 1.300 57.590 56.287 0.005 0.000 0.987 234 K CB -0.700 31.803 32.500 0.004 0.000 0.800 234 K HN 0.643 nan 8.250 nan 0.000 0.486 235 E N 0.741 120.947 120.200 0.010 0.000 2.338 235 E HA 0.026 4.376 4.350 0.000 0.000 0.197 235 E C 1.920 178.529 176.600 0.016 0.000 1.007 235 E CA 1.358 57.766 56.400 0.013 0.000 0.849 235 E CB -0.928 28.781 29.700 0.015 0.000 0.774 235 E HN 0.738 nan 8.360 nan 0.000 0.506 236 K N -0.116 120.293 120.400 0.015 0.000 2.596 236 K HA 0.582 4.902 4.320 0.000 0.000 0.211 236 K C 1.407 178.013 176.600 0.010 0.000 1.046 236 K CA 1.044 57.340 56.287 0.015 0.000 1.202 236 K CB -0.725 31.783 32.500 0.013 0.000 0.925 236 K HN 0.636 nan 8.250 nan 0.000 0.486 237 E N -1.520 118.685 120.200 0.009 0.000 2.617 237 E HA 0.264 4.614 4.350 0.000 0.000 0.208 237 E C 1.498 178.102 176.600 0.006 0.000 0.888 237 E CA 0.741 57.144 56.400 0.006 0.000 1.485 237 E CB -0.247 29.455 29.700 0.004 0.000 1.482 237 E HN 0.684 nan 8.360 nan 0.000 0.813 238 E N -0.163 120.042 120.200 0.008 0.000 2.512 238 E HA 0.313 4.663 4.350 0.000 0.000 0.195 238 E C 1.182 177.787 176.600 0.008 0.000 1.083 238 E CA 1.307 57.711 56.400 0.007 0.000 0.873 238 E CB -1.092 28.612 29.700 0.007 0.000 0.897 238 E HN 0.981 nan 8.360 nan 0.000 0.514 239 N N -2.096 116.610 118.700 0.010 0.000 1.899 239 N HA 0.358 5.098 4.740 0.000 0.000 0.223 239 N C 1.302 176.819 175.510 0.011 0.000 1.411 239 N CA 1.246 54.302 53.050 0.011 0.000 0.737 239 N CB 0.220 38.715 38.487 0.014 0.000 1.100 239 N HN 0.569 nan 8.380 nan 0.000 0.527 240 E N -0.760 119.446 120.200 0.010 0.000 2.571 240 E HA 0.526 4.876 4.350 0.000 0.000 0.222 240 E C 1.259 177.862 176.600 0.005 0.000 0.904 240 E CA 1.178 57.583 56.400 0.008 0.000 1.157 240 E CB -0.203 29.502 29.700 0.009 0.000 1.158 240 E HN 0.954 nan 8.360 nan 0.000 0.540 241 K N -0.530 119.873 120.400 0.005 0.000 2.562 241 K HA 0.613 4.933 4.320 0.000 0.000 0.201 241 K C 1.088 177.690 176.600 0.003 0.000 1.131 241 K CA 0.844 57.133 56.287 0.003 0.000 1.059 241 K CB 0.050 32.551 32.500 0.002 0.000 0.913 241 K HN 0.733 nan 8.250 nan 0.000 0.563 242 K N 0.014 120.417 120.400 0.004 0.000 2.761 242 K HA 0.586 4.906 4.320 0.000 0.000 0.196 242 K C 0.485 177.088 176.600 0.004 0.000 1.134 242 K CA 0.712 57.001 56.287 0.004 0.000 1.082 242 K CB -0.143 32.359 32.500 0.004 0.000 0.768 242 K HN 0.961 nan 8.250 nan 0.000 0.475 243 K N -0.966 119.437 120.400 0.005 0.000 3.109 243 K HA 0.546 4.866 4.320 0.000 0.000 0.115 243 K C 0.201 176.804 176.600 0.005 0.000 0.976 243 K CA 0.947 57.237 56.287 0.005 0.000 1.044 243 K CB -0.943 31.560 32.500 0.006 0.000 0.724 243 K HN 1.573 nan 8.250 nan 0.000 0.350 244 Q N 0.000 119.803 119.800 0.005 0.000 2.315 244 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 244 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 244 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481