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 1gsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 6.135 127.346 121.223 -0.019 0.000 2.325 2 L HA 0.760 5.096 4.340 -0.007 0.000 0.281 2 L C -1.414 175.451 176.870 -0.009 0.000 1.004 2 L CA -0.072 54.739 54.840 -0.048 0.000 0.823 2 L CB 1.122 43.140 42.059 -0.067 0.000 1.236 2 L HN 0.663 nan 8.230 nan 0.000 0.415 3 I N 4.652 125.206 120.570 -0.026 0.000 2.465 3 I HA 0.714 4.880 4.170 -0.007 0.000 0.291 3 I C -0.305 175.796 176.117 -0.027 0.000 1.014 3 I CA -0.701 60.617 61.300 0.031 0.000 1.093 3 I CB 2.013 40.049 38.000 0.059 0.000 1.267 3 I HN 0.738 nan 8.210 nan 0.000 0.431 4 A N 7.304 130.115 122.820 -0.016 0.000 2.331 4 A HA 0.774 5.090 4.320 -0.007 0.000 0.320 4 A C -0.746 176.839 177.584 0.003 0.000 1.138 4 A CA -0.517 51.518 52.037 -0.004 0.000 0.790 4 A CB 0.929 19.970 19.000 0.068 0.000 1.206 4 A HN 0.514 nan 8.150 nan 0.000 0.470 5 I N 2.615 123.205 120.570 0.034 0.000 2.321 5 I HA 0.394 4.560 4.170 -0.007 0.000 0.291 5 I C 0.023 176.173 176.117 0.054 0.000 0.998 5 I CA -0.111 61.206 61.300 0.028 0.000 1.227 5 I CB 0.913 38.929 38.000 0.028 0.000 1.368 5 I HN 0.626 nan 8.210 nan 0.000 0.466 6 E N 3.620 123.835 120.200 0.024 0.000 2.320 6 E HA 0.867 5.213 4.350 -0.007 0.000 0.264 6 E C -0.106 176.356 176.600 -0.230 0.000 0.923 6 E CA -0.727 55.671 56.400 -0.003 0.000 0.796 6 E CB 2.974 32.747 29.700 0.120 0.000 1.262 6 E HN 0.806 nan 8.360 nan 0.000 0.428 7 G N -0.637 107.884 108.800 -0.465 0.000 2.350 7 G HA2 0.211 4.167 3.960 -0.007 0.000 0.304 7 G HA3 0.211 4.167 3.960 -0.007 0.000 0.304 7 G C -0.393 174.553 174.900 0.077 0.000 1.421 7 G CA -0.392 44.461 45.100 -0.412 0.000 0.934 7 G HN 0.441 nan 8.290 nan 0.000 0.632 8 V N -1.489 118.516 119.914 0.153 0.000 3.611 8 V HA 0.484 4.600 4.120 -0.007 0.000 0.296 8 V C 0.374 176.618 176.094 0.250 0.000 1.091 8 V CA -0.424 62.050 62.300 0.290 0.000 1.103 8 V CB 0.635 32.552 31.823 0.156 0.000 1.157 8 V HN 0.669 nan 8.190 nan 0.000 0.471 9 D N 1.194 121.764 120.400 0.282 0.000 2.425 9 D HA 0.362 4.998 4.640 -0.007 0.000 0.247 9 D C 1.165 177.541 176.300 0.126 0.000 1.147 9 D CA 1.590 55.706 54.000 0.195 0.000 0.879 9 D CB 1.015 41.934 40.800 0.199 0.000 1.179 9 D HN 1.400 nan 8.370 nan 0.000 0.456 10 G N 2.065 110.923 108.800 0.098 0.000 2.148 10 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.254 10 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.254 10 G C 1.028 175.961 174.900 0.055 0.000 0.981 10 G CA 0.413 45.554 45.100 0.069 0.000 0.670 10 G HN 0.658 nan 8.290 nan 0.000 0.528 11 A N -0.429 122.426 122.820 0.058 0.000 2.067 11 A HA 0.526 4.842 4.320 -0.007 0.000 0.217 11 A C 2.534 180.133 177.584 0.024 0.000 1.156 11 A CA 2.101 54.159 52.037 0.036 0.000 0.683 11 A CB -0.309 18.706 19.000 0.026 0.000 0.808 11 A HN 2.492 nan 8.150 nan 0.000 0.455 12 G N -0.914 107.904 108.800 0.030 0.000 2.135 12 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.183 12 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.183 12 G C 0.726 175.637 174.900 0.018 0.000 1.004 12 G CA 0.485 45.598 45.100 0.021 0.000 0.677 12 G HN 0.452 nan 8.290 nan 0.000 0.512 13 K N -0.148 120.268 120.400 0.027 0.000 2.026 13 K HA -0.091 4.225 4.320 -0.007 0.000 0.208 13 K C 2.988 179.602 176.600 0.023 0.000 1.048 13 K CA 2.137 58.439 56.287 0.026 0.000 0.929 13 K CB -0.263 32.262 32.500 0.041 0.000 0.713 13 K HN 0.521 nan 8.250 nan 0.000 0.439 14 R N 1.234 121.751 120.500 0.028 0.000 2.091 14 R HA -0.136 4.200 4.340 -0.007 0.000 0.238 14 R C 2.315 178.623 176.300 0.012 0.000 1.136 14 R CA 2.374 58.487 56.100 0.021 0.000 0.959 14 R CB -1.939 28.377 30.300 0.027 0.000 0.856 14 R HN 0.292 nan 8.270 nan 0.000 0.437 15 T N 0.915 115.475 114.554 0.011 0.000 2.777 15 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 15 T C 1.944 176.642 174.700 -0.003 0.000 1.040 15 T CA 1.289 63.391 62.100 0.004 0.000 1.141 15 T CB -0.278 68.592 68.868 0.003 0.000 0.868 15 T HN 0.263 nan 8.240 nan 0.000 0.444 16 L N 1.392 122.614 121.223 -0.003 0.000 2.083 16 L HA 0.009 4.345 4.340 -0.007 0.000 0.209 16 L C 2.352 179.218 176.870 -0.007 0.000 1.083 16 L CA 1.350 56.183 54.840 -0.011 0.000 0.752 16 L CB -0.690 41.362 42.059 -0.010 0.000 0.899 16 L HN 0.069 nan 8.230 nan 0.000 0.433 17 V N 0.151 120.067 119.914 0.003 0.000 2.343 17 V HA -0.256 3.860 4.120 -0.007 0.000 0.247 17 V C 2.999 179.100 176.094 0.011 0.000 1.051 17 V CA 2.017 64.324 62.300 0.011 0.000 1.036 17 V CB -1.331 30.496 31.823 0.006 0.000 0.654 17 V HN 0.670 nan 8.190 nan 0.000 0.451 18 E N 0.537 120.738 120.200 0.002 0.000 2.031 18 E HA -0.301 4.045 4.350 -0.007 0.000 0.193 18 E C 2.120 178.717 176.600 -0.004 0.000 0.994 18 E CA 1.804 58.205 56.400 0.001 0.000 0.800 18 E CB -0.549 29.150 29.700 -0.001 0.000 0.752 18 E HN 0.717 nan 8.360 nan 0.000 0.447 19 K N -0.658 119.732 120.400 -0.017 0.000 2.026 19 K HA -0.014 4.302 4.320 -0.007 0.000 0.208 19 K C 2.292 178.856 176.600 -0.060 0.000 1.048 19 K CA 1.231 57.497 56.287 -0.036 0.000 0.929 19 K CB -0.243 32.230 32.500 -0.044 0.000 0.713 19 K HN 0.255 nan 8.250 nan 0.000 0.439 20 L N 1.279 122.468 121.223 -0.057 0.000 2.046 20 L HA -0.152 4.183 4.340 -0.007 0.000 0.208 20 L C 2.024 178.891 176.870 -0.006 0.000 1.077 20 L CA 1.732 56.511 54.840 -0.102 0.000 0.747 20 L CB -0.477 41.562 42.059 -0.033 0.000 0.896 20 L HN 0.018 nan 8.230 nan 0.000 0.432 21 S N -0.429 115.323 115.700 0.087 0.000 2.382 21 S HA -0.122 4.344 4.470 -0.007 0.000 0.228 21 S C 1.911 176.572 174.600 0.103 0.000 1.027 21 S CA 1.063 59.352 58.200 0.149 0.000 0.991 21 S CB -0.917 62.328 63.200 0.075 0.000 0.823 21 S HN 0.681 nan 8.310 nan 0.000 0.469 22 G N 1.312 110.130 108.800 0.030 0.000 2.402 22 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.216 22 G HA3 -0.034 3.922 3.960 -0.007 0.000 0.216 22 G C 1.563 176.457 174.900 -0.011 0.000 1.162 22 G CA 0.854 45.961 45.100 0.011 0.000 0.777 22 G HN 0.572 nan 8.290 nan 0.000 0.539 23 A N 0.446 123.215 122.820 -0.084 0.000 1.877 23 A HA 0.114 4.429 4.320 -0.007 0.000 0.216 23 A C 2.214 179.722 177.584 -0.126 0.000 1.186 23 A CA 1.278 53.217 52.037 -0.163 0.000 0.620 23 A CB -0.591 18.221 19.000 -0.313 0.000 0.822 23 A HN 0.346 nan 8.150 nan 0.000 0.443 24 F N -0.404 119.533 119.950 -0.022 0.000 2.134 24 F HA -0.160 4.363 4.527 -0.007 0.000 0.299 24 F C 2.689 178.488 175.800 -0.001 0.000 1.097 24 F CA 1.473 59.464 58.000 -0.014 0.000 1.264 24 F CB -0.126 38.867 39.000 -0.012 0.000 1.001 24 F HN 0.103 nan 8.300 nan 0.000 0.479 25 R N -0.029 120.586 120.500 0.191 0.000 2.115 25 R HA -0.086 4.250 4.340 -0.007 0.000 0.230 25 R C 2.291 178.634 176.300 0.072 0.000 1.111 25 R CA 0.964 57.133 56.100 0.114 0.000 0.976 25 R CB -0.530 29.822 30.300 0.087 0.000 0.870 25 R HN 0.238 nan 8.270 nan 0.000 0.445 26 A N 0.720 123.569 122.820 0.048 0.000 2.066 26 A HA 0.035 4.351 4.320 -0.007 0.000 0.218 26 A C 1.987 179.587 177.584 0.027 0.000 1.157 26 A CA 1.355 53.405 52.037 0.022 0.000 0.670 26 A CB -0.138 18.859 19.000 -0.005 0.000 0.804 26 A HN 0.344 nan 8.150 nan 0.000 0.453 27 A N -1.907 120.943 122.820 0.051 0.000 2.275 27 A HA 0.450 4.766 4.320 -0.007 0.000 0.212 27 A C 1.620 179.244 177.584 0.066 0.000 1.201 27 A CA 1.019 53.090 52.037 0.057 0.000 0.843 27 A CB -0.691 18.358 19.000 0.082 0.000 0.873 27 A HN 1.743 nan 8.150 nan 0.000 0.492 28 G N -0.010 108.828 108.800 0.064 0.000 2.157 28 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.248 28 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.248 28 G C 0.125 175.058 174.900 0.055 0.000 0.979 28 G CA 0.108 45.239 45.100 0.051 0.000 0.650 28 G HN 0.691 nan 8.290 nan 0.000 0.529 29 R N 0.839 121.389 120.500 0.084 0.000 2.428 29 R HA 0.657 4.993 4.340 -0.007 0.000 0.294 29 R C 0.433 176.773 176.300 0.067 0.000 1.000 29 R CA -0.042 56.095 56.100 0.061 0.000 0.960 29 R CB 0.846 31.176 30.300 0.050 0.000 1.076 29 R HN 0.715 nan 8.270 nan 0.000 0.475 30 S N 0.425 116.157 115.700 0.053 0.000 2.548 30 S HA 0.450 4.916 4.470 -0.007 0.000 0.277 30 S C 0.229 174.937 174.600 0.179 0.000 1.315 30 S CA -0.746 57.524 58.200 0.116 0.000 1.050 30 S CB 1.160 64.388 63.200 0.047 0.000 0.918 30 S HN 0.387 nan 8.310 nan 0.000 0.497 31 V N 1.491 121.535 119.914 0.216 0.000 2.789 31 V HA 0.870 4.986 4.120 -0.007 0.000 0.311 31 V C 0.011 176.036 176.094 -0.114 0.000 1.073 31 V CA -0.645 61.691 62.300 0.060 0.000 0.921 31 V CB 1.642 33.490 31.823 0.042 0.000 1.009 31 V HN 1.268 nan 8.190 nan 0.000 0.426 32 A N 2.432 125.029 122.820 -0.372 0.000 2.435 32 A HA 0.988 5.304 4.320 -0.007 0.000 0.304 32 A C -0.254 177.139 177.584 -0.318 0.000 1.064 32 A CA -0.331 51.338 52.037 -0.613 0.000 0.727 32 A CB 2.077 20.348 19.000 -1.215 0.000 1.284 32 A HN 1.049 nan 8.150 nan 0.000 0.415 33 T N -0.920 113.485 114.554 -0.248 0.000 2.906 33 T HA 0.760 5.106 4.350 -0.007 0.000 0.295 33 T C -1.111 173.477 174.700 -0.186 0.000 1.075 33 T CA -0.674 61.323 62.100 -0.172 0.000 1.005 33 T CB 1.441 70.243 68.868 -0.111 0.000 1.136 33 T HN 1.490 nan 8.240 nan 0.000 0.498 34 L N 0.937 122.044 121.223 -0.192 0.000 2.505 34 L HA 0.846 5.182 4.340 -0.007 0.000 0.259 34 L C -1.324 175.347 176.870 -0.332 0.000 0.952 34 L CA -0.666 54.003 54.840 -0.285 0.000 0.840 34 L CB 1.835 43.698 42.059 -0.327 0.000 1.358 34 L HN 1.237 nan 8.230 nan 0.000 0.409 35 A N 3.547 126.126 122.820 -0.402 0.000 2.342 35 A HA 0.853 5.169 4.320 -0.007 0.000 0.323 35 A C -1.573 175.701 177.584 -0.516 0.000 1.125 35 A CA -0.284 51.562 52.037 -0.318 0.000 0.785 35 A CB 0.674 19.584 19.000 -0.150 0.000 1.221 35 A HN 0.473 nan 8.150 nan 0.000 0.463 36 F N 1.852 121.766 119.950 -0.061 0.000 2.508 36 F HA 0.557 5.080 4.527 -0.007 0.000 0.325 36 F C -2.165 173.514 175.800 -0.203 0.000 1.090 36 F CA -2.192 55.745 58.000 -0.105 0.000 0.945 36 F CB 1.962 40.959 39.000 -0.005 0.000 1.156 36 F HN 0.315 nan 8.300 nan 0.000 0.463 37 P HA 0.207 nan 4.420 nan 0.000 0.271 37 P C -0.631 176.384 177.300 -0.474 0.000 1.218 37 P CA -0.466 62.503 63.100 -0.218 0.000 0.780 37 P CB 0.533 32.038 31.700 -0.326 0.000 0.901 38 R N 2.357 122.751 120.500 -0.178 0.000 4.164 38 R HA 0.147 4.482 4.340 -0.007 0.000 0.195 38 R C -0.151 176.097 176.300 -0.086 0.000 1.712 38 R CA -0.234 55.759 56.100 -0.179 0.000 1.457 38 R CB -0.918 29.336 30.300 -0.077 0.000 1.387 38 R HN 0.565 nan 8.270 nan 0.000 0.785 39 Y N 0.413 120.744 120.300 0.052 0.000 2.810 39 Y HA -0.144 4.401 4.550 -0.008 0.000 0.332 39 Y C 1.903 177.817 175.900 0.024 0.000 1.243 39 Y CA 1.001 59.129 58.100 0.047 0.000 1.537 39 Y CB 0.441 38.925 38.460 0.040 0.000 1.265 39 Y HN 0.750 nan 8.280 nan 0.000 0.572 40 G N 1.689 110.605 108.800 0.193 0.000 2.320 40 G HA2 -0.351 3.604 3.960 -0.007 0.000 0.242 40 G HA3 -0.351 3.604 3.960 -0.007 0.000 0.242 40 G C 0.977 175.918 174.900 0.069 0.000 1.033 40 G CA 0.665 45.828 45.100 0.105 0.000 0.620 40 G HN 0.632 nan 8.290 nan 0.000 0.517 41 Q N 0.285 120.122 119.800 0.060 0.000 2.163 41 Q HA 0.258 4.594 4.340 -0.007 0.000 0.198 41 Q C 1.448 177.474 176.000 0.043 0.000 0.954 41 Q CA 1.260 57.086 55.803 0.038 0.000 0.851 41 Q CB 0.247 28.996 28.738 0.018 0.000 0.928 41 Q HN 0.822 nan 8.270 nan 0.000 0.459 42 S N -1.468 114.265 115.700 0.054 0.000 2.542 42 S HA 0.333 4.799 4.470 -0.007 0.000 0.293 42 S C 0.708 175.336 174.600 0.046 0.000 1.089 42 S CA -0.875 57.354 58.200 0.048 0.000 0.961 42 S CB 1.937 65.171 63.200 0.057 0.000 1.062 42 S HN -0.078 nan 8.310 nan 0.000 0.483 43 V N 1.888 121.816 119.914 0.024 0.000 2.427 43 V HA -0.065 4.051 4.120 -0.007 0.000 0.248 43 V C 2.903 178.991 176.094 -0.009 0.000 1.051 43 V CA 2.208 64.513 62.300 0.008 0.000 1.048 43 V CB -1.560 30.257 31.823 -0.010 0.000 0.666 43 V HN 1.018 nan 8.190 nan 0.000 0.456 44 A N 0.318 123.130 122.820 -0.013 0.000 1.877 44 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 44 A C 2.437 179.994 177.584 -0.044 0.000 1.186 44 A CA 2.116 54.125 52.037 -0.046 0.000 0.620 44 A CB -0.779 18.199 19.000 -0.036 0.000 0.822 44 A HN 0.555 nan 8.150 nan 0.000 0.443 45 A N -0.163 122.678 122.820 0.035 0.000 1.898 45 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 45 A C 1.767 179.467 177.584 0.194 0.000 1.181 45 A CA 1.872 53.974 52.037 0.108 0.000 0.620 45 A CB -0.516 18.545 19.000 0.101 0.000 0.819 45 A HN 0.458 nan 8.150 nan 0.000 0.442 46 D N -0.031 120.466 120.400 0.161 0.000 2.123 46 D HA -0.061 4.575 4.640 -0.007 0.000 0.200 46 D C 1.854 178.225 176.300 0.119 0.000 0.976 46 D CA 0.943 55.047 54.000 0.174 0.000 0.831 46 D CB -0.303 40.570 40.800 0.121 0.000 0.974 46 D HN 0.499 nan 8.370 nan 0.000 0.469 47 I N 1.058 121.643 120.570 0.024 0.000 2.315 47 I HA -0.219 3.947 4.170 -0.007 0.000 0.248 47 I C 2.408 178.526 176.117 0.001 0.000 1.117 47 I CA 0.739 62.002 61.300 -0.061 0.000 1.404 47 I CB -0.153 37.692 38.000 -0.257 0.000 1.071 47 I HN -0.081 nan 8.210 nan 0.000 0.419 48 A N 0.925 123.704 122.820 -0.069 0.000 1.877 48 A HA -0.195 4.121 4.320 -0.007 0.000 0.216 48 A C 2.566 180.165 177.584 0.025 0.000 1.186 48 A CA 1.967 53.904 52.037 -0.168 0.000 0.620 48 A CB -0.872 17.797 19.000 -0.553 0.000 0.822 48 A HN 0.421 nan 8.150 nan 0.000 0.443 49 A N -0.257 122.672 122.820 0.182 0.000 1.902 49 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 49 A C 1.910 179.627 177.584 0.222 0.000 1.181 49 A CA 1.788 53.971 52.037 0.242 0.000 0.623 49 A CB -0.597 18.552 19.000 0.250 0.000 0.818 49 A HN 0.636 nan 8.150 nan 0.000 0.443 50 E N -0.285 120.028 120.200 0.189 0.000 2.110 50 E HA -0.077 4.269 4.350 -0.007 0.000 0.193 50 E C 2.245 178.925 176.600 0.133 0.000 0.988 50 E CA 0.934 57.432 56.400 0.164 0.000 0.804 50 E CB -0.281 29.546 29.700 0.212 0.000 0.745 50 E HN 0.628 nan 8.360 nan 0.000 0.458 51 A N 0.988 123.921 122.820 0.187 0.000 1.933 51 A HA -0.126 4.189 4.320 -0.007 0.000 0.218 51 A C 2.089 179.673 177.584 0.001 0.000 1.175 51 A CA 0.924 53.025 52.037 0.107 0.000 0.628 51 A CB -0.490 18.566 19.000 0.093 0.000 0.814 51 A HN 0.159 nan 8.150 nan 0.000 0.444 52 L N -1.474 119.718 121.223 -0.051 0.000 2.465 52 L HA -0.086 4.250 4.340 -0.007 0.000 0.224 52 L C 1.360 178.061 176.870 -0.281 0.000 1.145 52 L CA 0.784 55.500 54.840 -0.207 0.000 0.834 52 L CB -0.384 41.477 42.059 -0.329 0.000 0.944 52 L HN 0.485 nan 8.230 nan 0.000 0.451 53 H N -0.933 118.105 119.070 -0.053 0.000 2.505 53 H HA 0.249 4.801 4.556 -0.006 0.000 0.286 53 H C 1.310 176.605 175.328 -0.053 0.000 1.072 53 H CA 0.526 56.544 56.048 -0.050 0.000 1.141 53 H CB 0.643 30.370 29.762 -0.058 0.000 1.550 53 H HN 0.250 nan 8.280 nan 0.000 0.547 54 G N 0.111 108.915 108.800 0.008 0.000 2.176 54 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.232 54 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.232 54 G C 0.174 175.041 174.900 -0.055 0.000 0.986 54 G CA -0.154 44.938 45.100 -0.014 0.000 0.643 54 G HN 0.434 nan 8.290 nan 0.000 0.522 55 E N -0.444 119.688 120.200 -0.114 0.000 2.284 55 E HA 0.579 4.925 4.350 -0.007 0.000 0.255 55 E C 0.410 176.860 176.600 -0.249 0.000 1.052 55 E CA -0.908 55.316 56.400 -0.292 0.000 0.904 55 E CB 0.447 29.806 29.700 -0.567 0.000 1.217 55 E HN 0.351 nan 8.360 nan 0.000 0.438 56 H N -0.425 118.646 119.070 0.002 0.000 2.819 56 H HA -0.188 4.363 4.556 -0.008 0.000 0.323 56 H C 0.843 176.170 175.328 -0.002 0.000 1.243 56 H CA 0.599 56.645 56.048 -0.003 0.000 1.163 56 H CB -2.140 27.617 29.762 -0.009 0.000 1.493 56 H HN 0.941 nan 8.280 nan 0.000 0.434 57 G N 1.544 110.381 108.800 0.062 0.000 2.684 57 G HA2 -0.439 3.517 3.960 -0.007 0.000 0.332 57 G HA3 -0.439 3.517 3.960 -0.007 0.000 0.332 57 G C 0.861 175.786 174.900 0.041 0.000 1.306 57 G CA 1.416 46.541 45.100 0.042 0.000 1.002 57 G HN 0.631 nan 8.290 nan 0.000 0.545 58 D N 0.751 121.173 120.400 0.038 0.000 2.336 58 D HA 0.264 4.900 4.640 -0.007 0.000 0.228 58 D C 2.050 178.372 176.300 0.037 0.000 1.120 58 D CA 0.541 54.561 54.000 0.033 0.000 0.839 58 D CB 0.223 41.037 40.800 0.024 0.000 0.932 58 D HN 0.441 nan 8.370 nan 0.000 0.509 59 L N 1.504 122.755 121.223 0.047 0.000 1.971 59 L HA -0.089 4.247 4.340 -0.007 0.000 0.215 59 L C 2.248 179.139 176.870 0.034 0.000 1.072 59 L CA 2.327 57.189 54.840 0.037 0.000 0.758 59 L CB -1.076 41.011 42.059 0.047 0.000 0.889 59 L HN 0.121 nan 8.230 nan 0.000 0.433 60 A N -1.114 121.730 122.820 0.040 0.000 2.125 60 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 60 A C 2.367 180.000 177.584 0.082 0.000 1.156 60 A CA 1.646 53.713 52.037 0.050 0.000 0.671 60 A CB -1.046 17.972 19.000 0.030 0.000 0.794 60 A HN 0.720 nan 8.150 nan 0.000 0.459 61 S N -0.854 114.884 115.700 0.062 0.000 2.481 61 S HA 0.036 4.502 4.470 -0.007 0.000 0.231 61 S C 1.017 175.655 174.600 0.063 0.000 0.996 61 S CA 0.701 58.939 58.200 0.063 0.000 0.942 61 S CB -0.468 62.758 63.200 0.044 0.000 0.768 61 S HN 0.481 nan 8.310 nan 0.000 0.520 62 S N 0.616 116.352 115.700 0.059 0.000 2.422 62 S HA 0.428 4.894 4.470 -0.007 0.000 0.298 62 S C 0.985 175.630 174.600 0.076 0.000 1.118 62 S CA -0.766 57.470 58.200 0.060 0.000 1.083 62 S CB 1.094 64.320 63.200 0.043 0.000 0.971 62 S HN 0.169 nan 8.310 nan 0.000 0.478 63 V N 6.068 126.032 119.914 0.083 0.000 2.343 63 V HA -0.125 3.991 4.120 -0.007 0.000 0.247 63 V C 1.560 177.613 176.094 -0.068 0.000 1.051 63 V CA 1.773 64.092 62.300 0.031 0.000 1.036 63 V CB -1.010 30.812 31.823 -0.002 0.000 0.654 63 V HN 0.948 nan 8.190 nan 0.000 0.451 64 Y N 0.421 120.611 120.300 -0.184 0.000 2.373 64 Y HA 0.009 4.554 4.550 -0.009 0.000 0.293 64 Y C 2.432 178.237 175.900 -0.159 0.000 1.129 64 Y CA 0.851 58.753 58.100 -0.331 0.000 1.226 64 Y CB -0.756 37.413 38.460 -0.485 0.000 1.000 64 Y HN 0.182 nan 8.280 nan 0.000 0.549 65 A N -0.282 122.569 122.820 0.052 0.000 1.873 65 A HA -0.170 4.146 4.320 -0.007 0.000 0.215 65 A C 2.196 179.771 177.584 -0.015 0.000 1.186 65 A CA 1.615 53.669 52.037 0.029 0.000 0.616 65 A CB -0.523 18.487 19.000 0.017 0.000 0.823 65 A HN 0.230 nan 8.150 nan 0.000 0.442 66 M N -0.242 119.352 119.600 -0.011 0.000 2.086 66 M HA -0.103 4.373 4.480 -0.007 0.000 0.261 66 M C 2.529 178.817 176.300 -0.020 0.000 1.067 66 M CA 1.614 56.874 55.300 -0.067 0.000 1.116 66 M CB -1.614 31.059 32.600 0.121 0.000 1.348 66 M HN 0.481 nan 8.290 nan 0.000 0.407 67 A N -0.223 122.656 122.820 0.099 0.000 1.908 67 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 67 A C 2.330 180.066 177.584 0.252 0.000 1.181 67 A CA 2.329 54.494 52.037 0.214 0.000 0.627 67 A CB -1.171 17.859 19.000 0.049 0.000 0.818 67 A HN 0.499 nan 8.150 nan 0.000 0.445 68 T N 0.508 115.194 114.554 0.221 0.000 2.746 68 T HA -0.085 4.261 4.350 -0.007 0.000 0.267 68 T C 1.790 176.529 174.700 0.065 0.000 1.039 68 T CA 1.437 63.680 62.100 0.238 0.000 1.142 68 T CB -0.375 68.631 68.868 0.231 0.000 0.866 68 T HN 0.381 nan 8.240 nan 0.000 0.444 69 L N -0.373 120.809 121.223 -0.068 0.000 2.046 69 L HA -0.026 4.310 4.340 -0.007 0.000 0.208 69 L C 2.270 179.046 176.870 -0.157 0.000 1.077 69 L CA 1.494 56.226 54.840 -0.181 0.000 0.747 69 L CB -0.606 41.241 42.059 -0.354 0.000 0.896 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 F N -0.281 119.682 119.950 0.021 0.000 2.234 70 F HA -0.150 4.373 4.527 -0.008 0.000 0.299 70 F C 2.583 178.344 175.800 -0.064 0.000 1.087 70 F CA 0.620 58.613 58.000 -0.012 0.000 1.340 70 F CB -0.334 38.660 39.000 -0.010 0.000 1.031 70 F HN 0.033 nan 8.300 nan 0.000 0.500 71 A N 0.171 123.057 122.820 0.110 0.000 1.929 71 A HA -0.065 4.251 4.320 -0.007 0.000 0.216 71 A C 2.120 179.678 177.584 -0.042 0.000 1.176 71 A CA 1.002 53.026 52.037 -0.022 0.000 0.628 71 A CB -0.858 18.124 19.000 -0.029 0.000 0.816 71 A HN 0.382 nan 8.150 nan 0.000 0.444 72 L N -0.469 120.750 121.223 -0.007 0.000 2.141 72 L HA -0.149 4.186 4.340 -0.007 0.000 0.209 72 L C 2.330 179.202 176.870 0.003 0.000 1.094 72 L CA 1.440 56.272 54.840 -0.014 0.000 0.763 72 L CB -0.440 41.612 42.059 -0.012 0.000 0.908 72 L HN 0.447 nan 8.230 nan 0.000 0.437 73 D N 0.500 120.921 120.400 0.034 0.000 2.084 73 D HA -0.191 4.444 4.640 -0.007 0.000 0.194 73 D C 2.283 178.646 176.300 0.105 0.000 0.990 73 D CA 1.479 55.536 54.000 0.095 0.000 0.826 73 D CB 0.100 41.004 40.800 0.173 0.000 0.971 73 D HN 0.056 nan 8.370 nan 0.000 0.453 74 R N -0.114 120.370 120.500 -0.028 0.000 2.096 74 R HA 0.004 4.340 4.340 -0.007 0.000 0.235 74 R C 2.370 178.645 176.300 -0.042 0.000 1.127 74 R CA 1.055 57.058 56.100 -0.161 0.000 0.968 74 R CB -0.323 29.700 30.300 -0.461 0.000 0.861 74 R HN 0.208 nan 8.270 nan 0.000 0.440 75 A N 0.585 123.372 122.820 -0.055 0.000 1.940 75 A HA -0.109 4.207 4.320 -0.007 0.000 0.219 75 A C 2.229 179.790 177.584 -0.039 0.000 1.176 75 A CA 1.772 53.777 52.037 -0.053 0.000 0.631 75 A CB -0.886 18.079 19.000 -0.060 0.000 0.814 75 A HN 0.471 nan 8.150 nan 0.000 0.446 76 G N -1.668 107.131 108.800 -0.003 0.000 2.848 76 G HA2 0.254 4.210 3.960 -0.007 0.000 0.208 76 G HA3 0.254 4.210 3.960 -0.007 0.000 0.208 76 G C 1.005 175.925 174.900 0.032 0.000 1.152 76 G CA 0.919 46.017 45.100 -0.002 0.000 0.789 76 G HN 0.847 nan 8.290 nan 0.000 0.531 77 A N -0.410 122.467 122.820 0.095 0.000 2.431 77 A HA 0.528 4.843 4.320 -0.007 0.000 0.239 77 A C 2.040 179.716 177.584 0.154 0.000 1.230 77 A CA 0.232 52.370 52.037 0.167 0.000 0.928 77 A CB 0.292 19.514 19.000 0.369 0.000 1.006 77 A HN 0.086 nan 8.150 nan 0.000 0.520 78 V N -0.054 119.906 119.914 0.076 0.000 2.252 78 V HA -0.355 3.761 4.120 -0.007 0.000 0.249 78 V C 2.241 178.449 176.094 0.191 0.000 1.056 78 V CA 2.596 64.958 62.300 0.103 0.000 1.022 78 V CB -1.214 30.628 31.823 0.031 0.000 0.641 78 V HN 0.764 nan 8.190 nan 0.000 0.445 79 H N -0.565 118.545 119.070 0.067 0.000 2.387 79 H HA -0.134 4.418 4.556 -0.006 0.000 0.299 79 H C 2.491 177.852 175.328 0.056 0.000 1.090 79 H CA 1.435 57.515 56.048 0.053 0.000 1.332 79 H CB -0.055 29.733 29.762 0.043 0.000 1.386 79 H HN 0.402 nan 8.280 nan 0.000 0.516 80 T N 0.895 115.563 114.554 0.190 0.000 2.746 80 T HA -0.117 4.229 4.350 -0.007 0.000 0.267 80 T C 2.133 176.892 174.700 0.100 0.000 1.039 80 T CA 1.059 63.231 62.100 0.120 0.000 1.142 80 T CB -0.154 68.769 68.868 0.091 0.000 0.866 80 T HN 0.249 nan 8.240 nan 0.000 0.444 81 I N 1.026 121.670 120.570 0.124 0.000 2.179 81 I HA -0.209 3.957 4.170 -0.007 0.000 0.242 81 I C 2.787 178.951 176.117 0.079 0.000 1.088 81 I CA 1.359 62.717 61.300 0.098 0.000 1.357 81 I CB -0.436 37.648 38.000 0.141 0.000 1.051 81 I HN 0.299 nan 8.210 nan 0.000 0.409 82 Q N 0.526 120.387 119.800 0.101 0.000 2.124 82 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 82 Q C 2.377 178.414 176.000 0.060 0.000 0.977 82 Q CA 1.584 57.433 55.803 0.077 0.000 0.850 82 Q CB -0.438 28.350 28.738 0.084 0.000 0.901 82 Q HN 0.645 nan 8.270 nan 0.000 0.429 83 G N 0.987 109.828 108.800 0.069 0.000 2.402 83 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.216 83 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.216 83 G C 1.410 176.368 174.900 0.096 0.000 1.162 83 G CA 0.431 45.570 45.100 0.065 0.000 0.777 83 G HN 0.161 nan 8.290 nan 0.000 0.539 84 L N 0.025 121.304 121.223 0.094 0.000 2.093 84 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 84 L C 2.923 179.879 176.870 0.144 0.000 1.085 84 L CA 0.546 55.461 54.840 0.125 0.000 0.755 84 L CB -0.450 41.592 42.059 -0.028 0.000 0.904 84 L HN 0.236 nan 8.230 nan 0.000 0.435 85 C N 0.189 119.531 119.300 0.070 0.000 2.432 85 C HA -0.106 4.350 4.460 -0.007 0.000 0.280 85 C C 2.694 177.716 174.990 0.053 0.000 1.353 85 C CA 0.791 59.838 59.018 0.048 0.000 1.766 85 C CB -1.021 26.733 27.740 0.023 0.000 1.924 85 C HN 0.538 nan 8.230 nan 0.000 0.509 86 R N 0.343 120.875 120.500 0.054 0.000 2.312 86 R HA 0.166 4.502 4.340 -0.007 0.000 0.205 86 R C 1.802 178.113 176.300 0.018 0.000 0.904 86 R CA 1.131 57.247 56.100 0.027 0.000 1.052 86 R CB -0.383 29.926 30.300 0.014 0.000 1.014 86 R HN 0.427 nan 8.270 nan 0.000 0.503 87 G N -0.117 108.722 108.800 0.064 0.000 2.762 87 G HA2 0.109 4.065 3.960 -0.007 0.000 0.209 87 G HA3 0.109 4.065 3.960 -0.007 0.000 0.209 87 G C -0.360 174.420 174.900 -0.199 0.000 1.134 87 G CA -0.019 45.059 45.100 -0.036 0.000 0.781 87 G HN 0.110 nan 8.290 nan 0.000 0.528 88 Y N 0.027 120.306 120.300 -0.036 0.000 2.562 88 Y HA 0.394 4.940 4.550 -0.007 0.000 0.343 88 Y C 0.627 176.488 175.900 -0.065 0.000 1.025 88 Y CA -1.336 56.735 58.100 -0.048 0.000 1.082 88 Y CB 1.679 40.107 38.460 -0.055 0.000 1.264 88 Y HN -0.138 nan 8.280 nan 0.000 0.478 89 D N 0.333 120.776 120.400 0.071 0.000 2.149 89 D HA 0.004 4.640 4.640 -0.007 0.000 0.201 89 D C -0.253 176.000 176.300 -0.077 0.000 0.972 89 D CA 1.452 55.444 54.000 -0.015 0.000 0.835 89 D CB 0.359 41.138 40.800 -0.035 0.000 0.966 89 D HN 0.118 nan 8.370 nan 0.000 0.476 90 V N 0.838 120.687 119.914 -0.108 0.000 2.760 90 V HA 0.343 4.459 4.120 -0.007 0.000 0.309 90 V C -0.326 175.667 176.094 -0.169 0.000 1.077 90 V CA -0.839 61.313 62.300 -0.247 0.000 0.910 90 V CB 2.967 34.412 31.823 -0.629 0.000 1.008 90 V HN -0.285 nan 8.190 nan 0.000 0.424 91 V N 5.715 125.536 119.914 -0.156 0.000 2.407 91 V HA 0.542 4.657 4.120 -0.007 0.000 0.291 91 V C -0.396 175.617 176.094 -0.134 0.000 1.018 91 V CA -0.327 61.883 62.300 -0.151 0.000 0.842 91 V CB 1.694 33.445 31.823 -0.119 0.000 0.996 91 V HN 0.697 nan 8.190 nan 0.000 0.426 92 I N 5.931 126.430 120.570 -0.120 0.000 2.378 92 I HA 0.487 4.653 4.170 -0.007 0.000 0.291 92 I C -0.603 175.467 176.117 -0.079 0.000 0.992 92 I CA -0.479 60.779 61.300 -0.070 0.000 1.154 92 I CB 1.657 39.649 38.000 -0.014 0.000 1.315 92 I HN 0.332 nan 8.210 nan 0.000 0.448 93 L N 5.059 126.245 121.223 -0.063 0.000 2.307 93 L HA 0.405 4.741 4.340 -0.007 0.000 0.284 93 L C -0.355 176.534 176.870 0.031 0.000 1.023 93 L CA -0.648 54.175 54.840 -0.029 0.000 0.810 93 L CB 1.587 43.627 42.059 -0.031 0.000 1.231 93 L HN 0.518 nan 8.230 nan 0.000 0.423 94 D N 5.617 126.034 120.400 0.028 0.000 2.441 94 D HA 0.287 4.922 4.640 -0.007 0.000 0.221 94 D C -0.178 176.198 176.300 0.127 0.000 1.156 94 D CA -0.027 54.004 54.000 0.051 0.000 0.896 94 D CB 0.211 41.017 40.800 0.010 0.000 1.028 94 D HN 0.437 nan 8.370 nan 0.000 0.509 95 R N 1.063 121.669 120.500 0.176 0.000 0.930 95 R HA -0.218 4.118 4.340 -0.007 0.000 0.432 95 R C -1.522 175.021 176.300 0.405 0.000 1.364 95 R CA 0.073 56.322 56.100 0.248 0.000 1.105 95 R CB -0.891 29.519 30.300 0.184 0.000 3.282 95 R HN 0.549 nan 8.270 nan 0.000 0.518 96 Y N 0.564 120.956 120.300 0.154 0.000 3.133 96 Y HA 0.345 4.892 4.550 -0.006 0.000 0.279 96 Y C 1.093 177.007 175.900 0.023 0.000 1.930 96 Y CA -0.084 58.056 58.100 0.066 0.000 1.059 96 Y CB 0.182 38.712 38.460 0.116 0.000 1.966 96 Y HN 0.166 nan 8.280 nan 0.000 0.435 97 V N 1.433 121.065 119.914 -0.469 0.000 2.380 97 V HA -0.304 3.812 4.120 -0.007 0.000 0.251 97 V C 2.276 178.413 176.094 0.072 0.000 1.063 97 V CA 2.679 64.754 62.300 -0.375 0.000 1.055 97 V CB -1.680 29.669 31.823 -0.791 0.000 0.657 97 V HN 0.749 nan 8.190 nan 0.000 0.455 98 A N -0.567 122.460 122.820 0.344 0.000 2.024 98 A HA -0.224 4.092 4.320 -0.007 0.000 0.220 98 A C 2.474 180.150 177.584 0.153 0.000 1.164 98 A CA 2.115 54.358 52.037 0.342 0.000 0.643 98 A CB -0.638 18.794 19.000 0.720 0.000 0.806 98 A HN 0.512 nan 8.150 nan 0.000 0.451 99 S N 0.173 116.010 115.700 0.229 0.000 2.370 99 S HA -0.172 4.294 4.470 -0.007 0.000 0.226 99 S C 2.007 176.652 174.600 0.074 0.000 1.033 99 S CA 1.463 59.794 58.200 0.219 0.000 1.011 99 S CB -0.417 62.876 63.200 0.154 0.000 0.852 99 S HN 0.702 nan 8.310 nan 0.000 0.457 100 N N 1.447 120.145 118.700 -0.003 0.000 2.188 100 N HA 0.039 4.775 4.740 -0.007 0.000 0.184 100 N C 1.686 177.164 175.510 -0.054 0.000 1.018 100 N CA 1.275 54.329 53.050 0.007 0.000 0.858 100 N CB -0.494 38.016 38.487 0.038 0.000 0.989 100 N HN 0.377 nan 8.380 nan 0.000 0.426 101 A N 0.371 123.090 122.820 -0.168 0.000 1.873 101 A HA 0.073 4.389 4.320 -0.007 0.000 0.215 101 A C 2.312 179.661 177.584 -0.392 0.000 1.186 101 A CA 1.867 53.704 52.037 -0.334 0.000 0.616 101 A CB -0.986 17.530 19.000 -0.807 0.000 0.823 101 A HN 0.330 nan 8.150 nan 0.000 0.442 102 A N -1.280 121.250 122.820 -0.484 0.000 1.858 102 A HA -0.073 4.243 4.320 -0.007 0.000 0.216 102 A C 2.114 179.370 177.584 -0.546 0.000 1.190 102 A CA 1.613 53.241 52.037 -0.681 0.000 0.617 102 A CB -0.882 17.290 19.000 -1.380 0.000 0.827 102 A HN 0.563 nan 8.150 nan 0.000 0.443 103 Y N 0.683 120.745 120.300 -0.397 0.000 2.242 103 Y HA -0.131 4.414 4.550 -0.009 0.000 0.291 103 Y C 3.056 178.767 175.900 -0.314 0.000 1.137 103 Y CA 1.544 59.442 58.100 -0.337 0.000 1.181 103 Y CB -0.307 37.998 38.460 -0.258 0.000 0.989 103 Y HN 0.273 nan 8.280 nan 0.000 0.527 104 S N -0.246 115.384 115.700 -0.118 0.000 2.368 104 S HA -0.199 4.267 4.470 -0.007 0.000 0.224 104 S C 2.343 176.818 174.600 -0.208 0.000 1.029 104 S CA 0.986 59.079 58.200 -0.179 0.000 0.988 104 S CB -0.656 62.407 63.200 -0.229 0.000 0.838 104 S HN 0.509 nan 8.310 nan 0.000 0.462 105 A N 1.706 124.392 122.820 -0.224 0.000 1.877 105 A HA 0.107 4.423 4.320 -0.007 0.000 0.216 105 A C 2.368 179.821 177.584 -0.218 0.000 1.186 105 A CA 1.716 53.633 52.037 -0.200 0.000 0.620 105 A CB -1.137 17.726 19.000 -0.227 0.000 0.822 105 A HN 0.511 nan 8.150 nan 0.000 0.443 106 A N -0.261 122.381 122.820 -0.297 0.000 1.933 106 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 106 A C 2.229 179.609 177.584 -0.341 0.000 1.175 106 A CA 1.509 53.339 52.037 -0.345 0.000 0.628 106 A CB -0.466 18.279 19.000 -0.424 0.000 0.814 106 A HN 0.549 nan 8.150 nan 0.000 0.444 107 R N -0.797 119.545 120.500 -0.263 0.000 2.115 107 R HA 0.035 4.370 4.340 -0.007 0.000 0.230 107 R C 1.268 177.536 176.300 -0.053 0.000 1.111 107 R CA 1.131 57.121 56.100 -0.183 0.000 0.976 107 R CB -0.325 29.884 30.300 -0.152 0.000 0.870 107 R HN 0.488 nan 8.270 nan 0.000 0.445 108 L N -0.240 120.955 121.223 -0.047 0.000 2.592 108 L HA 0.106 4.442 4.340 -0.007 0.000 0.227 108 L C -0.111 176.846 176.870 0.146 0.000 1.127 108 L CA -0.026 54.851 54.840 0.061 0.000 0.884 108 L CB -0.195 41.879 42.059 0.025 0.000 1.065 108 L HN 0.335 nan 8.230 nan 0.000 0.457 109 H N -0.071 118.953 119.070 -0.077 0.000 2.770 109 H HA -0.154 4.400 4.556 -0.003 0.000 0.309 109 H C 0.109 175.398 175.328 -0.065 0.000 1.206 109 H CA 0.496 56.501 56.048 -0.071 0.000 1.147 109 H CB -1.280 28.451 29.762 -0.052 0.000 1.422 109 H HN 0.578 nan 8.280 nan 0.000 0.420 110 E N 0.607 120.796 120.200 -0.018 0.000 2.243 110 E HA 0.303 4.649 4.350 -0.007 0.000 0.260 110 E C 0.476 177.030 176.600 -0.076 0.000 0.985 110 E CA -0.867 55.517 56.400 -0.028 0.000 0.858 110 E CB 1.019 30.704 29.700 -0.026 0.000 1.210 110 E HN 0.406 nan 8.360 nan 0.000 0.411 111 N N -0.632 118.030 118.700 -0.064 0.000 2.604 111 N HA 0.318 5.053 4.740 -0.007 0.000 0.297 111 N C 0.284 175.729 175.510 -0.109 0.000 1.266 111 N CA -0.358 52.638 53.050 -0.091 0.000 0.961 111 N CB 0.271 38.721 38.487 -0.061 0.000 1.166 111 N HN 0.421 nan 8.380 nan 0.000 0.601 112 A N -1.126 121.615 122.820 -0.132 0.000 2.070 112 A HA 0.106 4.422 4.320 -0.007 0.000 0.220 112 A C 1.686 179.235 177.584 -0.059 0.000 1.159 112 A CA 1.565 53.505 52.037 -0.163 0.000 0.656 112 A CB -1.279 17.610 19.000 -0.185 0.000 0.800 112 A HN 0.826 nan 8.150 nan 0.000 0.453 113 A N -0.563 122.249 122.820 -0.014 0.000 2.379 113 A HA 0.520 4.836 4.320 -0.007 0.000 0.236 113 A C 1.228 178.841 177.584 0.047 0.000 1.272 113 A CA 0.517 52.579 52.037 0.041 0.000 0.886 113 A CB -0.702 18.319 19.000 0.035 0.000 0.962 113 A HN 0.605 nan 8.150 nan 0.000 0.504 114 G N -0.956 107.859 108.800 0.025 0.000 2.535 114 G HA2 0.345 4.301 3.960 -0.007 0.000 0.282 114 G HA3 0.345 4.301 3.960 -0.007 0.000 0.282 114 G C 0.782 175.731 174.900 0.082 0.000 1.350 114 G CA -0.430 44.693 45.100 0.038 0.000 1.039 114 G HN 0.075 nan 8.290 nan 0.000 0.509 115 K N -0.226 120.229 120.400 0.092 0.000 2.026 115 K HA -0.092 4.224 4.320 -0.007 0.000 0.208 115 K C 2.841 179.566 176.600 0.208 0.000 1.048 115 K CA 1.454 57.831 56.287 0.150 0.000 0.929 115 K CB -0.802 31.780 32.500 0.137 0.000 0.713 115 K HN 0.407 nan 8.250 nan 0.000 0.439 116 A N 1.564 124.462 122.820 0.131 0.000 1.877 116 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 116 A C 2.443 180.110 177.584 0.138 0.000 1.186 116 A CA 2.265 54.336 52.037 0.058 0.000 0.620 116 A CB -0.688 18.233 19.000 -0.132 0.000 0.822 116 A HN 0.326 nan 8.150 nan 0.000 0.443 117 A N -0.257 122.606 122.820 0.072 0.000 1.933 117 A HA 0.157 4.472 4.320 -0.007 0.000 0.218 117 A C 2.486 180.291 177.584 0.369 0.000 1.175 117 A CA 2.104 54.194 52.037 0.087 0.000 0.628 117 A CB -0.960 17.984 19.000 -0.094 0.000 0.814 117 A HN 1.077 nan 8.150 nan 0.000 0.444 118 A N -1.690 121.324 122.820 0.323 0.000 1.930 118 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 118 A C 1.976 179.756 177.584 0.327 0.000 1.175 118 A CA 1.452 53.684 52.037 0.325 0.000 0.627 118 A CB -0.842 18.302 19.000 0.239 0.000 0.815 118 A HN 0.854 nan 8.150 nan 0.000 0.443 119 W N 0.569 121.963 121.300 0.158 0.000 2.358 119 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 119 W C 1.924 178.509 176.519 0.111 0.000 1.208 119 W CA 2.174 59.607 57.345 0.147 0.000 1.274 119 W CB -0.244 29.346 29.460 0.217 0.000 1.138 119 W HN 0.097 nan 8.180 nan 0.000 0.515 120 V N 0.867 121.008 119.914 0.378 0.000 2.332 120 V HA -0.366 3.749 4.120 -0.007 0.000 0.248 120 V C 2.340 178.438 176.094 0.007 0.000 1.055 120 V CA 2.385 64.776 62.300 0.152 0.000 1.038 120 V CB -1.255 30.733 31.823 0.275 0.000 0.651 120 V HN 0.287 nan 8.190 nan 0.000 0.450 121 Q N 0.515 120.455 119.800 0.232 0.000 2.030 121 Q HA -0.216 4.120 4.340 -0.007 0.000 0.204 121 Q C 2.330 178.331 176.000 0.002 0.000 0.986 121 Q CA 2.007 57.894 55.803 0.139 0.000 0.843 121 Q CB -0.294 28.550 28.738 0.177 0.000 0.904 121 Q HN 0.544 nan 8.270 nan 0.000 0.420 122 R N -0.450 120.022 120.500 -0.047 0.000 2.081 122 R HA -0.085 4.250 4.340 -0.007 0.000 0.235 122 R C 2.171 178.330 176.300 -0.235 0.000 1.131 122 R CA 1.382 57.413 56.100 -0.115 0.000 0.960 122 R CB -0.325 29.912 30.300 -0.105 0.000 0.856 122 R HN 0.340 nan 8.270 nan 0.000 0.436 123 I N 1.098 121.401 120.570 -0.444 0.000 2.235 123 I HA -0.152 4.014 4.170 -0.007 0.000 0.241 123 I C 2.181 178.077 176.117 -0.369 0.000 1.085 123 I CA 1.458 62.444 61.300 -0.522 0.000 1.378 123 I CB -1.034 36.371 38.000 -0.992 0.000 1.076 123 I HN 0.200 nan 8.210 nan 0.000 0.415 124 E N 0.240 120.192 120.200 -0.413 0.000 2.051 124 E HA -0.109 4.237 4.350 -0.007 0.000 0.189 124 E C 2.344 178.742 176.600 -0.336 0.000 0.979 124 E CA 1.093 57.232 56.400 -0.435 0.000 0.803 124 E CB -0.169 29.148 29.700 -0.638 0.000 0.761 124 E HN 0.393 nan 8.360 nan 0.000 0.451 125 F N 1.079 120.922 119.950 -0.178 0.000 2.118 125 F HA -0.008 4.515 4.527 -0.006 0.000 0.293 125 F C 2.604 178.329 175.800 -0.125 0.000 1.102 125 F CA 0.560 58.466 58.000 -0.158 0.000 1.247 125 F CB -0.117 38.765 39.000 -0.196 0.000 1.017 125 F HN 0.011 nan 8.300 nan 0.000 0.475 126 A N 0.217 123.077 122.820 0.067 0.000 1.855 126 A HA -0.111 4.205 4.320 -0.007 0.000 0.213 126 A C 2.124 179.690 177.584 -0.029 0.000 1.195 126 A CA 1.397 53.437 52.037 0.004 0.000 0.610 126 A CB -0.685 18.305 19.000 -0.017 0.000 0.837 126 A HN 0.272 nan 8.150 nan 0.000 0.444 127 R N -0.506 119.951 120.500 -0.072 0.000 2.062 127 R HA 0.108 4.444 4.340 -0.007 0.000 0.226 127 R C 1.774 178.032 176.300 -0.069 0.000 1.125 127 R CA 1.193 57.245 56.100 -0.079 0.000 0.966 127 R CB -0.285 29.942 30.300 -0.122 0.000 0.861 127 R HN 0.471 nan 8.270 nan 0.000 0.433 128 L N -0.417 120.751 121.223 -0.092 0.000 2.418 128 L HA 0.184 4.520 4.340 -0.007 0.000 0.218 128 L C 1.144 177.994 176.870 -0.034 0.000 1.125 128 L CA 0.632 55.425 54.840 -0.077 0.000 0.835 128 L CB 0.142 42.129 42.059 -0.120 0.000 0.953 128 L HN 0.659 nan 8.230 nan 0.000 0.454 129 G N 0.289 109.084 108.800 -0.007 0.000 2.143 129 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.248 129 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.248 129 G C 0.229 175.175 174.900 0.076 0.000 0.991 129 G CA -0.377 44.745 45.100 0.036 0.000 0.689 129 G HN 0.093 nan 8.290 nan 0.000 0.522 130 L N 1.709 122.980 121.223 0.080 0.000 2.455 130 L HA 0.254 4.589 4.340 -0.007 0.000 0.272 130 L C -1.045 175.998 176.870 0.289 0.000 1.174 130 L CA -0.884 54.047 54.840 0.150 0.000 0.869 130 L CB 0.048 42.109 42.059 0.002 0.000 1.130 130 L HN 0.110 nan 8.230 nan 0.000 0.474 131 P HA 0.088 nan 4.420 nan 0.000 0.271 131 P C -0.629 176.828 177.300 0.262 0.000 1.216 131 P CA -0.347 62.872 63.100 0.198 0.000 0.776 131 P CB 0.807 32.590 31.700 0.139 0.000 0.881 132 K N 4.131 124.514 120.400 -0.028 0.000 2.298 132 K HA 0.244 4.560 4.320 -0.007 0.000 0.280 132 K C -1.768 174.813 176.600 -0.031 0.000 1.032 132 K CA -1.519 54.628 56.287 -0.234 0.000 0.958 132 K CB 0.050 32.196 32.500 -0.591 0.000 0.978 132 K HN 0.445 nan 8.250 nan 0.000 0.472 133 P HA -0.005 nan 4.420 nan 0.000 0.271 133 P C -0.411 176.838 177.300 -0.085 0.000 1.218 133 P CA -0.113 62.999 63.100 0.019 0.000 0.780 133 P CB 0.816 32.564 31.700 0.080 0.000 0.901 134 D N 0.731 121.085 120.400 -0.078 0.000 2.149 134 D HA -0.057 4.578 4.640 -0.007 0.000 0.201 134 D C 0.037 176.134 176.300 -0.338 0.000 0.972 134 D CA 1.664 55.550 54.000 -0.190 0.000 0.835 134 D CB 0.143 40.892 40.800 -0.085 0.000 0.966 134 D HN 0.462 nan 8.370 nan 0.000 0.476 135 W N 0.316 121.563 121.300 -0.088 0.000 3.032 135 W HA 0.381 5.037 4.660 -0.007 0.000 0.335 135 W C -0.610 175.781 176.519 -0.212 0.000 1.154 135 W CA -0.717 56.562 57.345 -0.110 0.000 1.204 135 W CB 1.512 30.945 29.460 -0.045 0.000 1.416 135 W HN -0.412 nan 8.180 nan 0.000 0.521 136 Q N 1.980 121.721 119.800 -0.097 0.000 2.309 136 Q HA 0.497 4.833 4.340 -0.007 0.000 0.270 136 Q C -1.148 174.696 176.000 -0.260 0.000 1.023 136 Q CA -0.817 54.684 55.803 -0.503 0.000 0.758 136 Q CB 2.660 30.479 28.738 -1.531 0.000 1.247 136 Q HN 0.207 nan 8.270 nan 0.000 0.455 137 V N 3.763 123.633 119.914 -0.074 0.000 2.350 137 V HA 0.241 4.357 4.120 -0.007 0.000 0.276 137 V C -0.505 175.660 176.094 0.118 0.000 1.028 137 V CA -0.679 61.663 62.300 0.071 0.000 0.860 137 V CB 1.104 32.941 31.823 0.023 0.000 0.990 137 V HN 0.567 nan 8.190 nan 0.000 0.453 138 L N 6.917 128.304 121.223 0.273 0.000 2.260 138 L HA 0.482 4.818 4.340 -0.007 0.000 0.289 138 L C -0.396 176.508 176.870 0.056 0.000 1.057 138 L CA -0.199 54.759 54.840 0.196 0.000 0.811 138 L CB 1.063 43.292 42.059 0.284 0.000 1.184 138 L HN 0.611 nan 8.230 nan 0.000 0.429 139 L N 6.346 127.559 121.223 -0.018 0.000 2.358 139 L HA 0.564 4.900 4.340 -0.007 0.000 0.274 139 L C 0.213 177.063 176.870 -0.034 0.000 1.136 139 L CA -0.132 54.698 54.840 -0.017 0.000 0.970 139 L CB 0.005 42.054 42.059 -0.017 0.000 1.314 139 L HN 0.774 nan 8.230 nan 0.000 0.427 140 A N 4.681 127.491 122.820 -0.016 0.000 2.409 140 A HA 0.648 4.964 4.320 -0.007 0.000 0.267 140 A C -0.481 177.098 177.584 -0.008 0.000 1.127 140 A CA -0.225 51.802 52.037 -0.017 0.000 0.795 140 A CB 0.343 19.340 19.000 -0.004 0.000 1.061 140 A HN 0.524 nan 8.150 nan 0.000 0.502 141 V N 1.931 121.842 119.914 -0.005 0.000 3.049 141 V HA 0.416 4.531 4.120 -0.007 0.000 0.309 141 V C 0.357 176.454 176.094 0.004 0.000 1.148 141 V CA -0.405 61.896 62.300 0.002 0.000 0.990 141 V CB 2.358 34.186 31.823 0.007 0.000 1.039 141 V HN 1.151 nan 8.190 nan 0.000 0.430 142 S N 2.113 117.816 115.700 0.004 0.000 2.552 142 S HA 0.290 4.756 4.470 -0.007 0.000 0.289 142 S C 1.335 175.940 174.600 0.008 0.000 1.304 142 S CA 0.225 58.427 58.200 0.004 0.000 1.063 142 S CB 1.220 64.422 63.200 0.003 0.000 0.848 142 S HN 1.460 nan 8.310 nan 0.000 0.499 143 A N 2.847 125.670 122.820 0.005 0.000 1.978 143 A HA 0.013 4.328 4.320 -0.007 0.000 0.220 143 A C 2.375 179.966 177.584 0.013 0.000 1.170 143 A CA 1.942 53.984 52.037 0.008 0.000 0.636 143 A CB -1.804 17.194 19.000 -0.003 0.000 0.810 143 A HN 1.180 nan 8.150 nan 0.000 0.448 144 E N -0.874 119.332 120.200 0.009 0.000 2.047 144 E HA 0.067 4.413 4.350 -0.007 0.000 0.191 144 E C 2.349 178.958 176.600 0.015 0.000 0.987 144 E CA 2.141 58.547 56.400 0.011 0.000 0.799 144 E CB -1.532 28.172 29.700 0.007 0.000 0.752 144 E HN 1.257 nan 8.360 nan 0.000 0.449 145 L N 0.473 121.704 121.223 0.014 0.000 2.093 145 L HA 0.500 4.835 4.340 -0.007 0.000 0.208 145 L C 3.062 179.945 176.870 0.022 0.000 1.085 145 L CA 2.519 57.368 54.840 0.015 0.000 0.755 145 L CB -1.603 40.463 42.059 0.012 0.000 0.904 145 L HN 0.701 nan 8.230 nan 0.000 0.435 146 A N 0.008 122.843 122.820 0.026 0.000 1.902 146 A HA 0.084 4.400 4.320 -0.007 0.000 0.217 146 A C 2.753 180.363 177.584 0.043 0.000 1.181 146 A CA 1.786 53.845 52.037 0.037 0.000 0.623 146 A CB -1.386 17.641 19.000 0.045 0.000 0.818 146 A HN 0.913 nan 8.150 nan 0.000 0.443 147 G N -1.126 107.697 108.800 0.038 0.000 2.432 147 G HA2 0.007 3.963 3.960 -0.007 0.000 0.219 147 G HA3 0.007 3.963 3.960 -0.007 0.000 0.219 147 G C 1.442 176.362 174.900 0.034 0.000 1.135 147 G CA 1.700 46.824 45.100 0.040 0.000 0.767 147 G HN 0.716 nan 8.290 nan 0.000 0.550 148 E N 0.782 120.999 120.200 0.028 0.000 2.106 148 E HA -0.060 4.286 4.350 -0.007 0.000 0.192 148 E C 2.301 178.916 176.600 0.026 0.000 0.984 148 E CA 1.381 57.795 56.400 0.024 0.000 0.806 148 E CB -0.538 29.173 29.700 0.018 0.000 0.750 148 E HN 0.579 nan 8.360 nan 0.000 0.458 149 R N 0.617 121.135 120.500 0.029 0.000 2.075 149 R HA -0.128 4.207 4.340 -0.007 0.000 0.232 149 R C 2.755 179.076 176.300 0.035 0.000 1.126 149 R CA 1.998 58.116 56.100 0.030 0.000 0.963 149 R CB -0.276 30.042 30.300 0.032 0.000 0.858 149 R HN 0.517 nan 8.270 nan 0.000 0.435 150 S N 0.330 116.056 115.700 0.044 0.000 2.368 150 S HA -0.137 4.328 4.470 -0.007 0.000 0.225 150 S C 1.987 176.613 174.600 0.042 0.000 1.030 150 S CA 0.885 59.115 58.200 0.050 0.000 0.999 150 S CB -0.349 62.888 63.200 0.062 0.000 0.844 150 S HN 0.402 nan 8.310 nan 0.000 0.459 151 R N 1.117 121.639 120.500 0.036 0.000 2.075 151 R HA 0.046 4.382 4.340 -0.007 0.000 0.232 151 R C 2.785 179.101 176.300 0.026 0.000 1.126 151 R CA 1.160 57.278 56.100 0.031 0.000 0.963 151 R CB -1.018 29.298 30.300 0.027 0.000 0.858 151 R HN 0.590 nan 8.270 nan 0.000 0.435 152 G N 0.935 109.749 108.800 0.024 0.000 2.422 152 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.218 152 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.218 152 G C 1.479 176.391 174.900 0.020 0.000 1.146 152 G CA 0.605 45.717 45.100 0.020 0.000 0.769 152 G HN 0.230 nan 8.290 nan 0.000 0.547 153 R N 0.563 121.078 120.500 0.024 0.000 2.081 153 R HA 0.057 4.393 4.340 -0.007 0.000 0.235 153 R C 2.763 179.076 176.300 0.022 0.000 1.131 153 R CA 1.613 57.728 56.100 0.024 0.000 0.960 153 R CB -0.377 29.941 30.300 0.031 0.000 0.856 153 R HN 0.268 nan 8.270 nan 0.000 0.436 154 A N 0.042 122.877 122.820 0.026 0.000 1.968 154 A HA -0.107 4.209 4.320 -0.007 0.000 0.217 154 A C 1.938 179.533 177.584 0.017 0.000 1.169 154 A CA 0.911 52.963 52.037 0.025 0.000 0.638 154 A CB -0.256 18.764 19.000 0.034 0.000 0.812 154 A HN 0.324 nan 8.150 nan 0.000 0.446 155 Q N -0.202 119.608 119.800 0.016 0.000 2.119 155 Q HA -0.050 4.286 4.340 -0.007 0.000 0.201 155 Q C 1.804 177.809 176.000 0.008 0.000 0.972 155 Q CA 1.265 57.075 55.803 0.012 0.000 0.847 155 Q CB -0.203 28.542 28.738 0.012 0.000 0.903 155 Q HN 0.692 nan 8.270 nan 0.000 0.433 156 R N 0.039 120.544 120.500 0.009 0.000 2.334 156 R HA 0.083 4.419 4.340 -0.007 0.000 0.216 156 R C -0.143 176.159 176.300 0.003 0.000 0.905 156 R CA 0.081 56.185 56.100 0.006 0.000 1.064 156 R CB 0.645 30.949 30.300 0.007 0.000 1.046 156 R HN -0.028 nan 8.270 nan 0.000 0.508 157 D N 0.208 120.610 120.400 0.003 0.000 2.479 157 D HA 0.120 4.756 4.640 -0.007 0.000 0.246 157 D C -1.994 174.302 176.300 -0.007 0.000 1.336 157 D CA -2.102 51.896 54.000 -0.002 0.000 0.967 157 D CB 1.995 42.794 40.800 -0.002 0.000 1.275 157 D HN -0.169 nan 8.370 nan 0.000 0.577 158 P HA -0.008 nan 4.420 nan 0.000 0.225 158 P C 1.079 178.360 177.300 -0.033 0.000 1.148 158 P CA 0.480 63.569 63.100 -0.017 0.000 0.779 158 P CB 0.395 32.084 31.700 -0.017 0.000 0.780 159 G N -0.354 108.423 108.800 -0.038 0.000 2.985 159 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.209 159 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.209 159 G C 1.154 176.011 174.900 -0.072 0.000 1.165 159 G CA -0.195 44.867 45.100 -0.064 0.000 0.776 159 G HN 0.235 nan 8.290 nan 0.000 0.541 160 R N 0.446 120.925 120.500 -0.035 0.000 2.834 160 R HA 0.418 4.754 4.340 -0.007 0.000 0.362 160 R C 0.287 176.607 176.300 0.033 0.000 1.147 160 R CA -0.355 55.739 56.100 -0.010 0.000 1.125 160 R CB 1.010 31.311 30.300 0.002 0.000 1.361 160 R HN 0.196 nan 8.270 nan 0.000 0.598 161 A N 1.278 124.124 122.820 0.043 0.000 2.425 161 A HA 0.220 4.536 4.320 -0.007 0.000 0.242 161 A C 0.376 178.055 177.584 0.159 0.000 1.077 161 A CA -0.063 52.026 52.037 0.087 0.000 0.781 161 A CB 0.393 19.446 19.000 0.087 0.000 1.020 161 A HN 0.415 nan 8.150 nan 0.000 0.494 162 R N 0.288 120.846 120.500 0.097 0.000 2.641 162 R HA 0.273 4.609 4.340 -0.007 0.000 0.269 162 R C -0.395 175.884 176.300 -0.035 0.000 1.074 162 R CA 0.198 56.333 56.100 0.059 0.000 1.133 162 R CB 0.380 30.704 30.300 0.039 0.000 1.029 162 R HN 0.910 nan 8.270 nan 0.000 0.488 163 D N -0.117 120.184 120.400 -0.165 0.000 2.487 163 D HA 0.085 4.721 4.640 -0.007 0.000 0.262 163 D C 0.419 176.611 176.300 -0.179 0.000 1.130 163 D CA -0.704 53.026 54.000 -0.449 0.000 1.038 163 D CB 0.364 40.780 40.800 -0.640 0.000 1.142 163 D HN 0.200 nan 8.370 nan 0.000 0.575 164 N N -0.718 117.873 118.700 -0.181 0.000 2.094 164 N HA -0.197 4.539 4.740 -0.007 0.000 0.191 164 N C 1.539 177.158 175.510 0.181 0.000 1.023 164 N CA 1.322 54.371 53.050 -0.002 0.000 0.857 164 N CB -0.411 38.081 38.487 0.008 0.000 1.013 164 N HN 0.437 nan 8.380 nan 0.000 0.426 165 Y N 1.627 121.931 120.300 0.005 0.000 2.200 165 Y HA -0.039 4.505 4.550 -0.009 0.000 0.290 165 Y C 2.310 178.254 175.900 0.074 0.000 1.137 165 Y CA 0.485 58.625 58.100 0.067 0.000 1.163 165 Y CB -0.778 37.739 38.460 0.095 0.000 0.988 165 Y HN 0.200 nan 8.280 nan 0.000 0.518 166 E N -0.196 120.130 120.200 0.210 0.000 2.204 166 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 166 E C 2.023 178.680 176.600 0.095 0.000 0.989 166 E CA 0.668 57.151 56.400 0.139 0.000 0.824 166 E CB -0.125 29.631 29.700 0.094 0.000 0.756 166 E HN 0.412 nan 8.360 nan 0.000 0.477 167 R N 0.649 121.197 120.500 0.079 0.000 2.275 167 R HA 0.002 4.338 4.340 -0.007 0.000 0.199 167 R C 0.384 176.719 176.300 0.058 0.000 0.989 167 R CA 0.289 56.423 56.100 0.056 0.000 1.016 167 R CB 0.200 30.524 30.300 0.039 0.000 0.918 167 R HN -0.027 nan 8.270 nan 0.000 0.473 168 D N 0.554 121.000 120.400 0.077 0.000 2.479 168 D HA 0.173 4.809 4.640 -0.007 0.000 0.218 168 D C 0.725 177.045 176.300 0.034 0.000 1.131 168 D CA -0.165 53.868 54.000 0.055 0.000 0.916 168 D CB 1.112 41.949 40.800 0.062 0.000 1.022 168 D HN 0.096 nan 8.370 nan 0.000 0.515 169 A N 3.903 126.738 122.820 0.025 0.000 1.908 169 A HA -0.202 4.114 4.320 -0.007 0.000 0.218 169 A C 1.906 179.484 177.584 -0.010 0.000 1.181 169 A CA 1.304 53.349 52.037 0.013 0.000 0.627 169 A CB -0.232 18.776 19.000 0.014 0.000 0.818 169 A HN 0.613 nan 8.150 nan 0.000 0.445 170 E N -0.921 119.269 120.200 -0.016 0.000 2.106 170 E HA -0.166 4.180 4.350 -0.007 0.000 0.192 170 E C 1.961 178.504 176.600 -0.094 0.000 0.984 170 E CA 1.118 57.493 56.400 -0.041 0.000 0.806 170 E CB -0.241 29.447 29.700 -0.020 0.000 0.750 170 E HN 0.537 nan 8.360 nan 0.000 0.458 171 L N 1.331 122.496 121.223 -0.097 0.000 2.046 171 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 171 L C 2.133 178.895 176.870 -0.180 0.000 1.077 171 L CA 1.745 56.484 54.840 -0.168 0.000 0.747 171 L CB -0.306 41.670 42.059 -0.138 0.000 0.896 171 L HN 0.012 nan 8.230 nan 0.000 0.432 172 Q N -0.275 119.471 119.800 -0.090 0.000 2.124 172 Q HA -0.281 4.055 4.340 -0.007 0.000 0.202 172 Q C 2.151 178.091 176.000 -0.099 0.000 0.977 172 Q CA 2.056 57.815 55.803 -0.073 0.000 0.850 172 Q CB -0.453 28.294 28.738 0.014 0.000 0.901 172 Q HN 0.772 nan 8.270 nan 0.000 0.429 173 Q N 0.804 120.553 119.800 -0.084 0.000 2.020 173 Q HA -0.159 4.177 4.340 -0.007 0.000 0.202 173 Q C 2.021 177.950 176.000 -0.117 0.000 0.982 173 Q CA 1.209 56.965 55.803 -0.078 0.000 0.838 173 Q CB 0.030 28.732 28.738 -0.060 0.000 0.899 173 Q HN 0.276 nan 8.270 nan 0.000 0.423 174 R N -0.397 120.002 120.500 -0.167 0.000 2.120 174 R HA -0.067 4.269 4.340 -0.007 0.000 0.234 174 R C 2.331 178.475 176.300 -0.261 0.000 1.123 174 R CA 1.670 57.643 56.100 -0.212 0.000 0.975 174 R CB -0.282 29.847 30.300 -0.285 0.000 0.866 174 R HN 0.331 nan 8.270 nan 0.000 0.446 175 T N -0.015 114.341 114.554 -0.330 0.000 2.777 175 T HA -0.094 4.252 4.350 -0.007 0.000 0.266 175 T C 1.911 176.456 174.700 -0.258 0.000 1.040 175 T CA 1.453 63.267 62.100 -0.478 0.000 1.141 175 T CB -0.400 67.989 68.868 -0.799 0.000 0.868 175 T HN 0.515 nan 8.240 nan 0.000 0.444 176 G N 1.060 109.799 108.800 -0.101 0.000 2.422 176 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.218 176 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.218 176 G C 1.801 176.698 174.900 -0.004 0.000 1.146 176 G CA 0.879 46.001 45.100 0.036 0.000 0.769 176 G HN 0.577 nan 8.290 nan 0.000 0.547 177 A N 0.110 122.883 122.820 -0.078 0.000 1.898 177 A HA 0.125 4.440 4.320 -0.007 0.000 0.216 177 A C 2.582 180.094 177.584 -0.119 0.000 1.181 177 A CA 1.702 53.687 52.037 -0.087 0.000 0.620 177 A CB -0.537 18.406 19.000 -0.096 0.000 0.819 177 A HN 0.244 nan 8.150 nan 0.000 0.442 178 V N -1.507 118.295 119.914 -0.186 0.000 2.427 178 V HA -0.284 3.831 4.120 -0.007 0.000 0.248 178 V C 2.286 178.234 176.094 -0.243 0.000 1.051 178 V CA 1.805 63.956 62.300 -0.249 0.000 1.048 178 V CB -1.090 30.522 31.823 -0.352 0.000 0.666 178 V HN 0.679 nan 8.190 nan 0.000 0.456 179 Y N 0.464 120.616 120.300 -0.247 0.000 2.165 179 Y HA -0.287 4.260 4.550 -0.006 0.000 0.286 179 Y C 2.581 178.280 175.900 -0.336 0.000 1.155 179 Y CA 1.265 59.209 58.100 -0.260 0.000 1.164 179 Y CB -0.332 38.050 38.460 -0.129 0.000 0.978 179 Y HN 0.242 nan 8.280 nan 0.000 0.513 180 A N 0.174 122.961 122.820 -0.055 0.000 1.940 180 A HA -0.237 4.078 4.320 -0.007 0.000 0.219 180 A C 1.954 179.431 177.584 -0.178 0.000 1.176 180 A CA 2.002 53.972 52.037 -0.111 0.000 0.631 180 A CB -0.583 18.378 19.000 -0.064 0.000 0.814 180 A HN 0.544 nan 8.150 nan 0.000 0.446 181 E N -0.213 119.882 120.200 -0.175 0.000 2.072 181 E HA -0.109 4.237 4.350 -0.007 0.000 0.191 181 E C 1.965 178.423 176.600 -0.237 0.000 0.985 181 E CA 1.015 57.313 56.400 -0.170 0.000 0.801 181 E CB -0.296 29.318 29.700 -0.144 0.000 0.750 181 E HN 0.625 nan 8.360 nan 0.000 0.452 182 L N 0.770 121.783 121.223 -0.350 0.000 2.042 182 L HA -0.216 4.119 4.340 -0.007 0.000 0.210 182 L C 2.616 179.030 176.870 -0.760 0.000 1.076 182 L CA 1.105 55.684 54.840 -0.436 0.000 0.749 182 L CB -0.519 41.234 42.059 -0.510 0.000 0.893 182 L HN 0.152 nan 8.230 nan 0.000 0.432 183 A N 0.008 122.182 122.820 -1.076 0.000 1.877 183 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 183 A C 2.531 179.896 177.584 -0.365 0.000 1.186 183 A CA 1.699 53.083 52.037 -1.089 0.000 0.620 183 A CB -0.752 17.923 19.000 -0.541 0.000 0.822 183 A HN 0.396 nan 8.150 nan 0.000 0.443 184 A N 0.168 122.854 122.820 -0.223 0.000 1.972 184 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 184 A C 2.093 179.655 177.584 -0.035 0.000 1.169 184 A CA 1.746 53.734 52.037 -0.081 0.000 0.635 184 A CB -0.577 18.383 19.000 -0.068 0.000 0.810 184 A HN 0.809 nan 8.150 nan 0.000 0.446 185 Q N -2.029 117.744 119.800 -0.044 0.000 2.392 185 Q HA 0.390 4.726 4.340 -0.007 0.000 0.203 185 Q C 0.919 176.980 176.000 0.102 0.000 0.917 185 Q CA 0.582 56.409 55.803 0.039 0.000 0.939 185 Q CB -0.262 28.519 28.738 0.071 0.000 1.063 185 Q HN 0.887 nan 8.270 nan 0.000 0.516 186 G N 1.317 110.186 108.800 0.116 0.000 2.246 186 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.273 186 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.273 186 G C -0.606 174.534 174.900 0.400 0.000 1.055 186 G CA 0.015 45.297 45.100 0.303 0.000 0.851 186 G HN 0.561 nan 8.290 nan 0.000 0.500 187 W N 0.197 121.649 121.300 0.254 0.000 2.397 187 W HA 0.403 5.060 4.660 -0.006 0.000 0.327 187 W C 1.344 178.130 176.519 0.444 0.000 1.421 187 W CA 1.377 58.901 57.345 0.299 0.000 1.288 187 W CB 0.282 29.885 29.460 0.238 0.000 1.312 187 W HN 1.402 nan 8.180 nan 0.000 0.559 188 G N 3.221 111.872 108.800 -0.248 0.000 2.184 188 G HA2 0.053 4.009 3.960 -0.007 0.000 0.264 188 G HA3 0.053 4.009 3.960 -0.007 0.000 0.264 188 G C 0.432 175.195 174.900 -0.229 0.000 0.975 188 G CA 0.177 45.026 45.100 -0.420 0.000 0.642 188 G HN 1.847 nan 8.290 nan 0.000 0.536 189 G N -1.627 107.162 108.800 -0.018 0.000 2.369 189 G HA2 0.476 4.432 3.960 -0.007 0.000 0.295 189 G HA3 0.476 4.432 3.960 -0.007 0.000 0.295 189 G C -0.525 174.413 174.900 0.063 0.000 1.298 189 G CA 0.212 45.269 45.100 -0.072 0.000 0.940 189 G HN 0.870 nan 8.290 nan 0.000 0.536 190 R N -0.828 119.613 120.500 -0.098 0.000 2.543 190 R HA 0.468 4.804 4.340 -0.007 0.000 0.277 190 R C -0.810 175.573 176.300 0.138 0.000 1.074 190 R CA -0.086 55.996 56.100 -0.030 0.000 1.076 190 R CB 0.391 30.443 30.300 -0.413 0.000 0.993 190 R HN 0.478 nan 8.270 nan 0.000 0.459 191 W N 4.047 125.452 121.300 0.174 0.000 2.799 191 W HA 0.539 5.195 4.660 -0.007 0.000 0.349 191 W C -0.852 175.865 176.519 0.330 0.000 1.100 191 W CA -0.556 56.954 57.345 0.275 0.000 1.174 191 W CB 1.255 30.838 29.460 0.205 0.000 1.427 191 W HN 0.301 nan 8.180 nan 0.000 0.547 192 L N 2.305 123.855 121.223 0.544 0.000 2.438 192 L HA 0.623 4.958 4.340 -0.007 0.000 0.270 192 L C -1.461 175.568 176.870 0.265 0.000 0.972 192 L CA -0.934 54.107 54.840 0.334 0.000 0.831 192 L CB 1.499 43.658 42.059 0.168 0.000 1.273 192 L HN 0.136 nan 8.230 nan 0.000 0.405 193 V N 5.513 125.543 119.914 0.193 0.000 2.370 193 V HA 0.500 4.616 4.120 -0.007 0.000 0.279 193 V C 0.054 176.192 176.094 0.073 0.000 1.029 193 V CA -0.445 61.937 62.300 0.137 0.000 0.870 193 V CB 1.552 33.436 31.823 0.101 0.000 0.984 193 V HN 0.551 nan 8.190 nan 0.000 0.451 194 V N 2.485 122.430 119.914 0.050 0.000 3.126 194 V HA 1.084 5.200 4.120 -0.007 0.000 0.314 194 V C 0.252 176.351 176.094 0.009 0.000 1.138 194 V CA -0.293 62.017 62.300 0.018 0.000 1.034 194 V CB 1.813 33.634 31.823 -0.002 0.000 1.075 194 V HN 0.842 nan 8.190 nan 0.000 0.442 195 G N -0.580 108.220 108.800 -0.001 0.000 2.820 195 G HA2 0.627 4.583 3.960 -0.007 0.000 0.291 195 G HA3 0.627 4.583 3.960 -0.007 0.000 0.291 195 G C 0.778 175.673 174.900 -0.008 0.000 1.323 195 G CA -0.355 44.743 45.100 -0.003 0.000 1.055 195 G HN 1.510 nan 8.290 nan 0.000 0.520 196 A N -0.402 122.414 122.820 -0.006 0.000 2.070 196 A HA 0.000 4.316 4.320 -0.007 0.000 0.220 196 A C 1.596 179.173 177.584 -0.012 0.000 1.159 196 A CA 2.110 54.143 52.037 -0.007 0.000 0.656 196 A CB -0.302 18.696 19.000 -0.003 0.000 0.800 196 A HN 0.588 nan 8.150 nan 0.000 0.453 197 D N -0.626 119.766 120.400 -0.012 0.000 2.395 197 D HA 0.153 4.788 4.640 -0.007 0.000 0.226 197 D C 0.285 176.572 176.300 -0.023 0.000 1.146 197 D CA -0.298 53.692 54.000 -0.016 0.000 0.830 197 D CB -0.820 39.973 40.800 -0.013 0.000 0.958 197 D HN 0.105 nan 8.370 nan 0.000 0.501 198 V N 0.749 120.647 119.914 -0.026 0.000 2.740 198 V HA 0.046 4.162 4.120 -0.007 0.000 0.303 198 V C -0.263 175.802 176.094 -0.049 0.000 1.054 198 V CA -0.288 61.990 62.300 -0.037 0.000 1.106 198 V CB 0.877 32.675 31.823 -0.041 0.000 0.957 198 V HN 0.120 nan 8.190 nan 0.000 0.486 199 D N 6.962 127.327 120.400 -0.057 0.000 2.325 199 D HA 0.354 4.990 4.640 -0.007 0.000 0.251 199 D C -1.637 174.605 176.300 -0.097 0.000 1.196 199 D CA -1.450 52.510 54.000 -0.067 0.000 0.866 199 D CB 1.787 42.550 40.800 -0.061 0.000 1.101 199 D HN 0.372 nan 8.370 nan 0.000 0.476 200 P HA -0.094 nan 4.420 nan 0.000 0.216 200 P C 1.342 178.524 177.300 -0.197 0.000 1.153 200 P CA 1.112 64.125 63.100 -0.146 0.000 0.858 200 P CB 0.164 31.793 31.700 -0.118 0.000 0.789 201 G N -0.258 108.450 108.800 -0.153 0.000 2.421 201 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.216 201 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.216 201 G C 1.645 176.444 174.900 -0.167 0.000 1.171 201 G CA 0.564 45.569 45.100 -0.159 0.000 0.775 201 G HN 0.234 nan 8.290 nan 0.000 0.543 202 R N -0.731 119.688 120.500 -0.134 0.000 2.093 202 R HA 0.118 4.454 4.340 -0.007 0.000 0.224 202 R C 2.431 178.634 176.300 -0.161 0.000 1.101 202 R CA 0.651 56.678 56.100 -0.121 0.000 0.979 202 R CB -0.417 29.832 30.300 -0.085 0.000 0.877 202 R HN 0.349 nan 8.270 nan 0.000 0.441 203 L N 0.960 122.071 121.223 -0.186 0.000 2.046 203 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 203 L C 2.204 178.886 176.870 -0.312 0.000 1.077 203 L CA 1.976 56.682 54.840 -0.223 0.000 0.747 203 L CB -0.665 41.275 42.059 -0.198 0.000 0.896 203 L HN 0.110 nan 8.230 nan 0.000 0.432 204 A N -0.557 122.000 122.820 -0.437 0.000 1.933 204 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 204 A C 2.439 179.826 177.584 -0.328 0.000 1.175 204 A CA 1.743 53.322 52.037 -0.764 0.000 0.628 204 A CB -1.104 17.218 19.000 -1.131 0.000 0.814 204 A HN 0.593 nan 8.150 nan 0.000 0.444 205 A N -1.020 121.672 122.820 -0.214 0.000 1.930 205 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 205 A C 2.278 179.819 177.584 -0.071 0.000 1.175 205 A CA 2.168 54.152 52.037 -0.089 0.000 0.627 205 A CB -1.149 17.804 19.000 -0.078 0.000 0.815 205 A HN 0.421 nan 8.150 nan 0.000 0.443 206 T N 0.464 114.929 114.554 -0.148 0.000 2.821 206 T HA -0.042 4.304 4.350 -0.007 0.000 0.267 206 T C 1.758 176.267 174.700 -0.318 0.000 1.046 206 T CA 1.480 63.465 62.100 -0.193 0.000 1.139 206 T CB -0.301 68.406 68.868 -0.269 0.000 0.871 206 T HN 0.384 nan 8.240 nan 0.000 0.454 207 L N 0.624 121.623 121.223 -0.374 0.000 2.127 207 L HA 0.263 4.598 4.340 -0.007 0.000 0.203 207 L C 1.918 178.828 176.870 0.067 0.000 1.080 207 L CA 0.066 54.630 54.840 -0.460 0.000 0.768 207 L CB -1.047 40.853 42.059 -0.264 0.000 0.924 207 L HN 0.203 nan 8.230 nan 0.000 0.444 208 A N 0.000 122.966 122.820 0.243 0.000 2.254 208 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 208 A CA 0.000 52.202 52.037 0.274 0.000 0.836 208 A CB 0.000 19.115 19.000 0.192 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486