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 1xx6_1_B DATA FIRST_RESID 2 DATA SEQUENCE YRPKDHGWVE VIVGPXYSGK SEELIRRIRR AKIAKQKIQV FKPEXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAVAIKNS REILKYFEED TEVIAIDEVQ FFDDEIVEIV DATA SEQUENCE NKIAESGRRV ICAGLDXDFR GKPFGPIPEL XAIAEFVDKI QAICVVCGNP DATA SEQUENCE ATRTQRLING KPAFYDDPVX XXXXXESYEA RCRKCHVVPQ 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.792 175.900 -0.179 0.000 1.272 2 Y CA 0.000 58.022 58.100 -0.129 0.000 1.940 2 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 3 R N 2.291 122.466 120.500 -0.542 0.000 3.333 3 R HA -0.131 4.209 4.340 0.000 0.000 0.256 3 R C -2.592 173.545 176.300 -0.271 0.000 1.010 3 R CA 0.861 56.603 56.100 -0.597 0.000 0.680 3 R CB -2.170 27.400 30.300 -1.217 0.000 1.102 3 R HN 0.607 nan 8.270 nan 0.000 0.440 4 P HA 0.060 nan 4.420 nan 0.000 0.293 4 P C -0.146 177.138 177.300 -0.028 0.000 1.298 4 P CA -0.360 62.609 63.100 -0.218 0.000 0.757 4 P CB 0.504 32.002 31.700 -0.338 0.000 1.262 5 K N 1.130 121.558 120.400 0.046 0.000 2.504 5 K HA -0.080 4.240 4.320 0.000 0.000 0.278 5 K C 0.366 177.143 176.600 0.294 0.000 1.025 5 K CA 0.961 57.335 56.287 0.144 0.000 1.093 5 K CB -0.804 31.756 32.500 0.101 0.000 0.873 5 K HN 0.511 nan 8.250 nan 0.000 0.483 6 D N 1.205 121.749 120.400 0.239 0.000 2.945 6 D HA -0.174 4.466 4.640 0.000 0.000 0.225 6 D C -0.643 175.790 176.300 0.221 0.000 1.158 6 D CA 1.103 55.223 54.000 0.200 0.000 0.805 6 D CB -1.207 39.667 40.800 0.124 0.000 1.098 6 D HN 0.563 nan 8.370 nan 0.000 0.426 7 H N -0.153 119.008 119.070 0.151 0.000 2.638 7 H HA 0.566 5.122 4.556 -0.000 0.000 0.303 7 H C 1.002 176.522 175.328 0.320 0.000 1.034 7 H CA 0.105 56.261 56.048 0.180 0.000 1.225 7 H CB 1.402 31.252 29.762 0.147 0.000 1.394 7 H HN 0.130 nan 8.280 nan 0.000 0.477 8 G N 1.908 110.883 108.800 0.293 0.000 2.477 8 G HA2 0.476 4.436 3.960 0.000 0.000 0.304 8 G HA3 0.476 4.436 3.960 0.000 0.000 0.304 8 G C -1.080 174.060 174.900 0.399 0.000 1.175 8 G CA -0.704 44.528 45.100 0.220 0.000 0.907 8 G HN 0.737 nan 8.290 nan 0.000 0.509 9 W N -1.403 119.924 121.300 0.044 0.000 2.937 9 W HA 0.612 5.272 4.660 -0.000 0.000 0.360 9 W C -2.000 174.554 176.519 0.059 0.000 1.215 9 W CA -1.255 56.121 57.345 0.052 0.000 1.183 9 W CB 1.038 30.559 29.460 0.101 0.000 1.458 9 W HN 0.448 nan 8.180 nan 0.000 0.574 10 V N 2.387 122.443 119.914 0.236 0.000 2.487 10 V HA 0.456 4.576 4.120 0.000 0.000 0.298 10 V C -0.474 175.814 176.094 0.323 0.000 1.028 10 V CA -0.836 61.538 62.300 0.123 0.000 0.860 10 V CB 1.310 33.166 31.823 0.055 0.000 0.991 10 V HN 0.549 nan 8.190 nan 0.000 0.427 11 E N 4.318 124.690 120.200 0.286 0.000 2.222 11 E HA 0.811 5.161 4.350 0.000 0.000 0.267 11 E C -1.727 174.976 176.600 0.172 0.000 0.884 11 E CA -0.800 55.811 56.400 0.352 0.000 0.764 11 E CB 2.590 32.558 29.700 0.447 0.000 1.169 11 E HN 0.292 nan 8.360 nan 0.000 0.413 12 V N 3.620 123.625 119.914 0.152 0.000 2.680 12 V HA 0.442 4.562 4.120 0.000 0.000 0.309 12 V C -0.296 175.842 176.094 0.072 0.000 1.052 12 V CA -0.805 61.545 62.300 0.083 0.000 0.908 12 V CB 1.698 33.556 31.823 0.060 0.000 1.001 12 V HN 0.686 nan 8.190 nan 0.000 0.431 13 I N 4.974 125.568 120.570 0.040 0.000 2.411 13 I HA 0.571 4.741 4.170 0.000 0.000 0.284 13 I C -0.468 175.653 176.117 0.008 0.000 1.012 13 I CA -0.676 60.641 61.300 0.028 0.000 1.119 13 I CB 1.676 39.688 38.000 0.019 0.000 1.261 13 I HN 0.508 nan 8.210 nan 0.000 0.448 14 V N 2.571 122.492 119.914 0.011 0.000 3.074 14 V HA 1.129 5.249 4.120 0.000 0.000 0.314 14 V C -0.032 176.063 176.094 0.002 0.000 1.117 14 V CA -0.484 61.814 62.300 -0.002 0.000 1.014 14 V CB 1.672 33.497 31.823 0.003 0.000 1.057 14 V HN 0.915 nan 8.190 nan 0.000 0.438 15 G N 1.227 110.024 108.800 -0.005 0.000 2.336 15 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 15 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 15 G C -3.514 171.385 174.900 -0.002 0.000 1.375 15 G CA -0.140 44.962 45.100 0.003 0.000 0.885 15 G HN 0.789 nan 8.290 nan 0.000 0.599 19 S N -0.261 115.501 115.700 0.103 0.000 2.481 19 S HA 0.324 4.794 4.470 0.000 0.000 0.231 19 S C 1.817 176.446 174.600 0.050 0.000 0.996 19 S CA 1.083 59.325 58.200 0.070 0.000 0.942 19 S CB 0.108 63.332 63.200 0.040 0.000 0.768 19 S HN 1.131 nan 8.310 nan 0.000 0.520 20 G N 1.065 109.887 108.800 0.037 0.000 2.141 20 G HA2 -0.191 3.769 3.960 0.000 0.000 0.164 20 G HA3 -0.191 3.769 3.960 0.000 0.000 0.164 20 G C 0.603 175.508 174.900 0.008 0.000 1.009 20 G CA 0.158 45.274 45.100 0.026 0.000 0.677 20 G HN 0.464 nan 8.290 nan 0.000 0.508 21 K N 0.490 120.885 120.400 -0.007 0.000 2.026 21 K HA -0.045 4.275 4.320 0.000 0.000 0.208 21 K C 2.593 179.185 176.600 -0.013 0.000 1.048 21 K CA 1.725 58.004 56.287 -0.014 0.000 0.929 21 K CB -0.232 32.249 32.500 -0.032 0.000 0.713 21 K HN 0.316 nan 8.250 nan 0.000 0.439 22 S N 1.114 116.802 115.700 -0.019 0.000 2.368 22 S HA -0.181 4.289 4.470 0.000 0.000 0.224 22 S C 1.966 176.563 174.600 -0.006 0.000 1.029 22 S CA 1.238 59.430 58.200 -0.014 0.000 0.988 22 S CB -0.137 63.050 63.200 -0.020 0.000 0.838 22 S HN 0.389 nan 8.310 nan 0.000 0.462 23 E N 1.073 121.273 120.200 -0.000 0.000 2.077 23 E HA -0.246 4.104 4.350 0.000 0.000 0.193 23 E C 2.029 178.631 176.600 0.003 0.000 0.989 23 E CA 1.373 57.776 56.400 0.005 0.000 0.800 23 E CB -0.112 29.596 29.700 0.013 0.000 0.746 23 E HN 0.376 nan 8.360 nan 0.000 0.452 24 E N 0.567 120.769 120.200 0.004 0.000 2.047 24 E HA -0.176 4.174 4.350 0.000 0.000 0.191 24 E C 2.058 178.659 176.600 0.001 0.000 0.987 24 E CA 0.932 57.335 56.400 0.003 0.000 0.799 24 E CB -0.450 29.254 29.700 0.006 0.000 0.752 24 E HN 0.317 nan 8.360 nan 0.000 0.449 25 L N 0.451 121.674 121.223 -0.001 0.000 2.012 25 L HA -0.101 4.239 4.340 0.000 0.000 0.210 25 L C 2.270 179.136 176.870 -0.006 0.000 1.073 25 L CA 1.760 56.598 54.840 -0.002 0.000 0.748 25 L CB -0.505 41.552 42.059 -0.004 0.000 0.891 25 L HN 0.285 nan 8.230 nan 0.000 0.431 26 I N -0.743 119.822 120.570 -0.007 0.000 2.286 26 I HA -0.306 3.864 4.170 0.000 0.000 0.248 26 I C 2.724 178.836 176.117 -0.008 0.000 1.115 26 I CA 1.421 62.715 61.300 -0.009 0.000 1.392 26 I CB -0.397 37.599 38.000 -0.007 0.000 1.065 26 I HN 0.351 nan 8.210 nan 0.000 0.418 27 R N 1.355 121.852 120.500 -0.005 0.000 2.081 27 R HA -0.143 4.197 4.340 0.000 0.000 0.235 27 R C 2.397 178.693 176.300 -0.006 0.000 1.131 27 R CA 1.379 57.477 56.100 -0.004 0.000 0.960 27 R CB -0.098 30.201 30.300 -0.002 0.000 0.856 27 R HN 0.278 nan 8.270 nan 0.000 0.436 28 R N 0.084 120.581 120.500 -0.005 0.000 2.115 28 R HA -0.016 4.324 4.340 0.000 0.000 0.230 28 R C 2.308 178.604 176.300 -0.006 0.000 1.111 28 R CA 1.290 57.388 56.100 -0.003 0.000 0.976 28 R CB -0.198 30.103 30.300 0.002 0.000 0.870 28 R HN 0.327 nan 8.270 nan 0.000 0.445 29 I N 0.454 121.017 120.570 -0.012 0.000 2.315 29 I HA -0.230 3.940 4.170 0.000 0.000 0.248 29 I C 2.303 178.410 176.117 -0.017 0.000 1.117 29 I CA 1.254 62.542 61.300 -0.019 0.000 1.404 29 I CB -0.208 37.776 38.000 -0.027 0.000 1.071 29 I HN 0.122 nan 8.210 nan 0.000 0.419 30 R N 0.550 121.042 120.500 -0.013 0.000 2.115 30 R HA -0.074 4.266 4.340 0.000 0.000 0.230 30 R C 2.422 178.717 176.300 -0.008 0.000 1.111 30 R CA 0.955 57.048 56.100 -0.011 0.000 0.976 30 R CB -0.196 30.099 30.300 -0.009 0.000 0.870 30 R HN 0.366 nan 8.270 nan 0.000 0.445 31 R N 0.371 120.868 120.500 -0.006 0.000 2.075 31 R HA -0.021 4.319 4.340 0.000 0.000 0.232 31 R C 2.332 178.632 176.300 -0.000 0.000 1.126 31 R CA 1.317 57.415 56.100 -0.003 0.000 0.963 31 R CB -0.329 29.969 30.300 -0.003 0.000 0.858 31 R HN 0.163 nan 8.270 nan 0.000 0.435 32 A N 1.545 124.365 122.820 0.000 0.000 1.933 32 A HA -0.177 4.143 4.320 0.000 0.000 0.218 32 A C 1.868 179.450 177.584 -0.003 0.000 1.175 32 A CA 1.331 53.369 52.037 0.003 0.000 0.628 32 A CB -0.233 18.765 19.000 -0.002 0.000 0.814 32 A HN 0.194 nan 8.150 nan 0.000 0.444 33 K N -0.541 119.854 120.400 -0.009 0.000 2.097 33 K HA -0.007 4.313 4.320 0.000 0.000 0.205 33 K C 1.685 178.280 176.600 -0.008 0.000 1.050 33 K CA 1.417 57.697 56.287 -0.012 0.000 0.938 33 K CB -0.307 32.183 32.500 -0.016 0.000 0.718 33 K HN 0.545 nan 8.250 nan 0.000 0.442 34 I N 0.832 121.399 120.570 -0.006 0.000 2.493 34 I HA -0.183 3.987 4.170 0.000 0.000 0.254 34 I C 2.042 178.158 176.117 -0.001 0.000 1.160 34 I CA 0.670 61.968 61.300 -0.004 0.000 1.445 34 I CB -0.166 37.832 38.000 -0.004 0.000 1.086 34 I HN 0.072 nan 8.210 nan 0.000 0.433 35 A N 0.361 123.182 122.820 0.001 0.000 2.238 35 A HA -0.015 4.305 4.320 0.000 0.000 0.208 35 A C 1.048 178.635 177.584 0.005 0.000 1.177 35 A CA 0.118 52.158 52.037 0.006 0.000 0.804 35 A CB -0.471 18.537 19.000 0.012 0.000 0.823 35 A HN 0.450 nan 8.150 nan 0.000 0.482 36 K N -0.891 119.509 120.400 0.000 0.000 3.167 36 K HA -0.184 4.136 4.320 0.000 0.000 0.272 36 K C -0.626 175.973 176.600 -0.002 0.000 1.137 36 K CA 0.885 57.170 56.287 -0.002 0.000 0.800 36 K CB -1.859 30.640 32.500 -0.000 0.000 1.253 36 K HN 0.760 nan 8.250 nan 0.000 0.497 37 Q N 1.063 120.862 119.800 -0.002 0.000 2.293 37 Q HA 0.270 4.610 4.340 0.000 0.000 0.261 37 Q C -0.427 175.563 176.000 -0.016 0.000 0.960 37 Q CA -0.768 55.032 55.803 -0.004 0.000 0.882 37 Q CB 1.939 30.679 28.738 0.004 0.000 1.275 37 Q HN 0.085 nan 8.270 nan 0.000 0.445 38 K N 3.299 123.687 120.400 -0.020 0.000 2.379 38 K HA 0.284 4.604 4.320 0.000 0.000 0.284 38 K C -0.971 175.607 176.600 -0.037 0.000 1.044 38 K CA 0.058 56.325 56.287 -0.033 0.000 0.974 38 K CB 0.417 32.892 32.500 -0.041 0.000 0.962 38 K HN 0.605 nan 8.250 nan 0.000 0.474 39 I N 3.094 123.635 120.570 -0.048 0.000 2.647 39 I HA 0.217 4.387 4.170 0.000 0.000 0.295 39 I C -1.403 174.657 176.117 -0.096 0.000 1.078 39 I CA -0.646 60.619 61.300 -0.058 0.000 1.048 39 I CB 1.966 39.934 38.000 -0.055 0.000 1.239 39 I HN 0.680 nan 8.210 nan 0.000 0.421 40 Q N 5.440 125.168 119.800 -0.120 0.000 2.333 40 Q HA 0.580 4.920 4.340 0.000 0.000 0.267 40 Q C -1.527 174.229 176.000 -0.406 0.000 1.012 40 Q CA -0.830 54.810 55.803 -0.271 0.000 0.824 40 Q CB 2.950 31.546 28.738 -0.238 0.000 1.290 40 Q HN 0.485 nan 8.270 nan 0.000 0.449 41 V N 3.296 122.900 119.914 -0.516 0.000 2.513 41 V HA 0.578 4.698 4.120 0.000 0.000 0.299 41 V C -0.834 174.884 176.094 -0.626 0.000 1.035 41 V CA -0.534 61.519 62.300 -0.412 0.000 0.889 41 V CB 0.953 32.655 31.823 -0.203 0.000 0.988 41 V HN 0.570 nan 8.190 nan 0.000 0.440 42 F N 2.456 122.393 119.950 -0.021 0.000 2.603 42 F HA 0.778 5.305 4.527 -0.000 0.000 0.317 42 F C 0.175 176.019 175.800 0.073 0.000 1.066 42 F CA -0.893 57.101 58.000 -0.010 0.000 0.941 42 F CB 2.224 41.200 39.000 -0.039 0.000 1.291 42 F HN 0.309 nan 8.300 nan 0.000 0.472 43 K N 0.877 121.486 120.400 0.349 0.000 2.522 43 K HA 0.396 4.716 4.320 0.000 0.000 0.275 43 K C -2.588 174.167 176.600 0.259 0.000 1.006 43 K CA -1.753 54.706 56.287 0.287 0.000 0.890 43 K CB 2.126 34.698 32.500 0.121 0.000 1.475 43 K HN 0.088 nan 8.250 nan 0.000 0.441 44 P HA -0.015 nan 4.420 nan 0.000 0.253 44 P C -0.905 176.286 177.300 -0.182 0.000 1.281 44 P CA 0.536 63.405 63.100 -0.384 0.000 0.792 44 P CB 0.121 31.508 31.700 -0.523 0.000 1.193 66 V N 1.621 121.445 119.914 -0.150 0.000 2.439 66 V HA 0.619 4.739 4.120 0.000 0.000 0.277 66 V C 0.726 176.797 176.094 -0.039 0.000 1.008 66 V CA -0.219 62.005 62.300 -0.127 0.000 0.846 66 V CB 1.132 32.812 31.823 -0.239 0.000 1.031 66 V HN 1.404 nan 8.190 nan 0.000 0.441 67 A N 6.351 129.157 122.820 -0.023 0.000 2.511 67 A HA 0.739 5.059 4.320 0.000 0.000 0.242 67 A C -0.105 177.467 177.584 -0.021 0.000 1.069 67 A CA 0.322 52.363 52.037 0.007 0.000 0.763 67 A CB 0.052 19.050 19.000 -0.004 0.000 1.001 67 A HN 1.182 nan 8.150 nan 0.000 0.498 68 I N -1.563 119.021 120.570 0.023 0.000 3.181 68 I HA 0.547 4.717 4.170 0.000 0.000 0.311 68 I C -0.059 176.079 176.117 0.035 0.000 1.287 68 I CA -1.212 60.089 61.300 0.002 0.000 0.958 68 I CB 1.722 39.693 38.000 -0.047 0.000 1.294 68 I HN 0.593 nan 8.210 nan 0.000 0.467 69 K N 1.377 121.803 120.400 0.042 0.000 3.323 69 K HA 0.198 4.518 4.320 0.000 0.000 0.227 69 K C 0.281 176.924 176.600 0.073 0.000 1.136 69 K CA 0.206 56.505 56.287 0.019 0.000 1.540 69 K CB -0.253 32.264 32.500 0.028 0.000 2.096 69 K HN 0.834 nan 8.250 nan 0.000 0.579 70 N N 0.068 118.817 118.700 0.082 0.000 2.178 70 N HA -0.092 4.648 4.740 0.000 0.000 0.222 70 N C 0.471 176.124 175.510 0.239 0.000 1.350 70 N CA 0.546 53.685 53.050 0.148 0.000 0.874 70 N CB 0.051 38.589 38.487 0.084 0.000 1.086 70 N HN 0.126 nan 8.380 nan 0.000 0.452 71 S N -1.764 114.058 115.700 0.203 0.000 2.446 71 S HA -0.003 4.467 4.470 0.000 0.000 0.225 71 S C 1.595 176.146 174.600 -0.082 0.000 1.016 71 S CA 0.246 58.452 58.200 0.009 0.000 0.943 71 S CB -0.370 62.812 63.200 -0.029 0.000 0.786 71 S HN 0.556 nan 8.310 nan 0.000 0.508 72 R N 1.464 121.951 120.500 -0.023 0.000 2.285 72 R HA 0.053 4.393 4.340 0.000 0.000 0.213 72 R C 1.756 178.039 176.300 -0.027 0.000 1.068 72 R CA 0.762 56.841 56.100 -0.034 0.000 1.004 72 R CB -0.006 30.290 30.300 -0.006 0.000 0.873 72 R HN 0.397 nan 8.270 nan 0.000 0.467 73 E N 0.021 120.213 120.200 -0.013 0.000 2.489 73 E HA -0.017 4.333 4.350 0.000 0.000 0.193 73 E C 1.317 177.899 176.600 -0.030 0.000 1.057 73 E CA 0.020 56.445 56.400 0.043 0.000 0.866 73 E CB 0.225 29.985 29.700 0.100 0.000 0.916 73 E HN 0.405 nan 8.360 nan 0.000 0.500 74 I N 0.248 120.669 120.570 -0.248 0.000 2.333 74 I HA -0.216 3.954 4.170 0.000 0.000 0.246 74 I C 2.013 178.018 176.117 -0.187 0.000 1.106 74 I CA 0.589 61.545 61.300 -0.572 0.000 1.411 74 I CB -0.042 37.528 38.000 -0.717 0.000 1.082 74 I HN 0.187 nan 8.210 nan 0.000 0.420 75 L N 0.962 122.126 121.223 -0.098 0.000 2.079 75 L HA -0.250 4.090 4.340 0.000 0.000 0.210 75 L C 2.623 179.571 176.870 0.131 0.000 1.081 75 L CA 1.405 56.252 54.840 0.012 0.000 0.752 75 L CB -0.683 41.356 42.059 -0.033 0.000 0.896 75 L HN 0.270 nan 8.230 nan 0.000 0.433 76 K N 0.275 120.740 120.400 0.108 0.000 1.978 76 K HA -0.236 4.084 4.320 0.000 0.000 0.214 76 K C 2.150 178.826 176.600 0.127 0.000 1.049 76 K CA 1.968 58.310 56.287 0.091 0.000 0.939 76 K CB -0.380 32.163 32.500 0.071 0.000 0.721 76 K HN 0.133 nan 8.250 nan 0.000 0.441 77 Y N -0.018 120.360 120.300 0.130 0.000 2.574 77 Y HA -0.034 4.516 4.550 0.000 0.000 0.294 77 Y C 0.644 176.714 175.900 0.284 0.000 1.142 77 Y CA 0.068 58.301 58.100 0.222 0.000 1.314 77 Y CB -0.346 38.347 38.460 0.388 0.000 0.991 77 Y HN 0.065 nan 8.280 nan 0.000 0.555 78 F N 2.679 122.798 119.950 0.280 0.000 2.557 78 F HA 0.074 4.601 4.527 0.000 0.000 0.384 78 F C 0.236 176.108 175.800 0.120 0.000 1.057 78 F CA -0.673 57.454 58.000 0.211 0.000 1.169 78 F CB 0.119 39.185 39.000 0.110 0.000 1.070 78 F HN 0.016 nan 8.300 nan 0.000 0.554 79 E N 5.510 125.320 120.200 -0.649 0.000 2.146 79 E HA 0.076 4.426 4.350 0.000 0.000 0.282 79 E C 0.677 176.679 176.600 -0.997 0.000 0.989 79 E CA -0.324 55.721 56.400 -0.592 0.000 0.799 79 E CB 1.008 30.538 29.700 -0.282 0.000 1.088 79 E HN 0.701 nan 8.360 nan 0.000 0.397 80 E N 1.850 121.648 120.200 -0.670 0.000 2.396 80 E HA -0.226 4.124 4.350 0.000 0.000 0.200 80 E C 0.989 177.446 176.600 -0.239 0.000 1.023 80 E CA 0.564 56.724 56.400 -0.401 0.000 0.857 80 E CB 0.181 29.814 29.700 -0.112 0.000 0.775 80 E HN 0.457 nan 8.360 nan 0.000 0.525 81 D N 0.922 121.177 120.400 -0.241 0.000 2.224 81 D HA -0.074 4.566 4.640 0.000 0.000 0.205 81 D C 0.655 176.886 176.300 -0.115 0.000 0.965 81 D CA 0.599 54.517 54.000 -0.135 0.000 0.852 81 D CB 0.100 40.831 40.800 -0.116 0.000 0.947 81 D HN 0.146 nan 8.370 nan 0.000 0.494 82 T N -1.050 113.400 114.554 -0.174 0.000 2.907 82 T HA 0.144 4.494 4.350 0.000 0.000 0.298 82 T C 0.873 175.581 174.700 0.013 0.000 1.017 82 T CA -0.344 61.710 62.100 -0.077 0.000 1.118 82 T CB 1.625 70.455 68.868 -0.064 0.000 0.948 82 T HN -0.146 nan 8.240 nan 0.000 0.531 83 E N 1.793 121.999 120.200 0.009 0.000 2.340 83 E HA 0.196 4.546 4.350 0.000 0.000 0.198 83 E C 0.088 176.672 176.600 -0.028 0.000 0.961 83 E CA 0.297 56.703 56.400 0.009 0.000 0.905 83 E CB 0.775 30.476 29.700 0.002 0.000 0.884 83 E HN 0.558 nan 8.360 nan 0.000 0.491 84 V N 2.719 122.618 119.914 -0.025 0.000 2.531 84 V HA 0.310 4.430 4.120 0.000 0.000 0.301 84 V C -0.499 175.583 176.094 -0.021 0.000 1.034 84 V CA -0.686 61.575 62.300 -0.065 0.000 0.865 84 V CB 2.380 34.163 31.823 -0.066 0.000 0.995 84 V HN 0.004 nan 8.190 nan 0.000 0.424 85 I N 3.970 124.524 120.570 -0.026 0.000 2.389 85 I HA 0.680 4.850 4.170 0.000 0.000 0.288 85 I C 0.348 176.463 176.117 -0.003 0.000 0.999 85 I CA -0.432 60.889 61.300 0.036 0.000 1.129 85 I CB 1.600 39.663 38.000 0.105 0.000 1.288 85 I HN 0.726 nan 8.210 nan 0.000 0.444 86 A N 8.143 130.960 122.820 -0.006 0.000 2.304 86 A HA 0.855 5.175 4.320 0.000 0.000 0.323 86 A C -0.466 177.144 177.584 0.044 0.000 1.195 86 A CA -0.460 51.573 52.037 -0.006 0.000 0.826 86 A CB 0.776 19.756 19.000 -0.032 0.000 1.184 86 A HN 0.627 nan 8.150 nan 0.000 0.496 87 I N 2.336 122.929 120.570 0.038 0.000 2.410 87 I HA 0.266 4.436 4.170 0.000 0.000 0.286 87 I C -0.875 175.284 176.117 0.071 0.000 1.009 87 I CA -0.548 60.790 61.300 0.064 0.000 1.111 87 I CB 1.877 39.844 38.000 -0.054 0.000 1.262 87 I HN 0.640 nan 8.210 nan 0.000 0.443 88 D N 4.863 125.335 120.400 0.120 0.000 2.277 88 D HA 0.245 4.885 4.640 0.000 0.000 0.250 88 D C 0.121 176.510 176.300 0.149 0.000 1.032 88 D CA 0.156 54.211 54.000 0.093 0.000 0.947 88 D CB 1.010 41.846 40.800 0.061 0.000 1.159 88 D HN 0.568 nan 8.370 nan 0.000 0.460 89 E N 0.468 120.696 120.200 0.047 0.000 2.440 89 E HA -0.211 4.139 4.350 0.000 0.000 0.246 89 E C 1.356 177.966 176.600 0.016 0.000 1.165 89 E CA 0.489 56.874 56.400 -0.025 0.000 0.726 89 E CB -1.819 27.948 29.700 0.112 0.000 1.271 89 E HN 0.404 nan 8.360 nan 0.000 0.397 90 V N -0.997 118.960 119.914 0.072 0.000 2.568 90 V HA -0.348 3.772 4.120 0.000 0.000 0.253 90 V C 2.405 178.532 176.094 0.054 0.000 1.072 90 V CA 2.173 64.597 62.300 0.206 0.000 1.084 90 V CB -0.495 31.355 31.823 0.045 0.000 0.676 90 V HN 0.484 nan 8.190 nan 0.000 0.469 91 Q N -0.083 119.525 119.800 -0.321 0.000 2.439 91 Q HA -0.144 4.196 4.340 0.000 0.000 0.211 91 Q C 1.686 177.352 176.000 -0.556 0.000 0.978 91 Q CA 1.646 57.113 55.803 -0.561 0.000 0.897 91 Q CB -0.783 27.309 28.738 -1.077 0.000 0.956 91 Q HN 0.616 nan 8.270 nan 0.000 0.483 92 F N -0.154 119.619 119.950 -0.294 0.000 2.664 92 F HA 0.285 4.812 4.527 -0.000 0.000 0.296 92 F C 0.595 176.231 175.800 -0.273 0.000 1.125 92 F CA -0.881 56.933 58.000 -0.310 0.000 1.444 92 F CB -0.113 38.652 39.000 -0.392 0.000 1.114 92 F HN -0.138 nan 8.300 nan 0.000 0.576 93 F N 1.057 121.045 119.950 0.064 0.000 2.403 93 F HA 0.223 4.750 4.527 -0.000 0.000 0.320 93 F C 0.939 176.752 175.800 0.022 0.000 1.176 93 F CA -1.423 56.595 58.000 0.030 0.000 1.206 93 F CB 0.122 39.115 39.000 -0.011 0.000 1.235 93 F HN -0.055 nan 8.300 nan 0.000 0.565 94 D N -0.500 120.035 120.400 0.224 0.000 2.384 94 D HA 0.002 4.642 4.640 0.000 0.000 0.244 94 D C 0.337 176.700 176.300 0.105 0.000 1.251 94 D CA -0.305 53.772 54.000 0.128 0.000 0.961 94 D CB 0.423 41.280 40.800 0.095 0.000 1.116 94 D HN 0.392 nan 8.370 nan 0.000 0.484 95 D N -0.523 119.918 120.400 0.067 0.000 2.309 95 D HA -0.129 4.511 4.640 0.000 0.000 0.212 95 D C 1.344 177.655 176.300 0.018 0.000 0.968 95 D CA 0.693 54.718 54.000 0.042 0.000 0.882 95 D CB -0.045 40.775 40.800 0.034 0.000 0.918 95 D HN 0.564 nan 8.370 nan 0.000 0.503 96 E N 0.274 120.484 120.200 0.017 0.000 2.204 96 E HA -0.168 4.182 4.350 0.000 0.000 0.195 96 E C 2.023 178.595 176.600 -0.046 0.000 0.990 96 E CA 0.076 56.468 56.400 -0.012 0.000 0.821 96 E CB -0.041 29.654 29.700 -0.008 0.000 0.750 96 E HN 0.185 nan 8.360 nan 0.000 0.477 97 I N 0.635 121.176 120.570 -0.049 0.000 2.236 97 I HA -0.298 3.872 4.170 0.000 0.000 0.249 97 I C 2.008 178.056 176.117 -0.114 0.000 1.102 97 I CA 1.158 62.381 61.300 -0.129 0.000 1.365 97 I CB -0.075 37.838 38.000 -0.144 0.000 1.051 97 I HN -0.088 nan 8.210 nan 0.000 0.420 98 V N 0.582 120.457 119.914 -0.065 0.000 2.287 98 V HA -0.326 3.794 4.120 0.000 0.000 0.248 98 V C 2.491 178.546 176.094 -0.065 0.000 1.053 98 V CA 2.319 64.586 62.300 -0.055 0.000 1.027 98 V CB -0.962 30.844 31.823 -0.028 0.000 0.646 98 V HN 0.586 nan 8.190 nan 0.000 0.447 99 E N 0.003 120.167 120.200 -0.061 0.000 2.051 99 E HA -0.247 4.103 4.350 0.000 0.000 0.192 99 E C 2.188 178.733 176.600 -0.092 0.000 0.991 99 E CA 1.765 58.127 56.400 -0.064 0.000 0.799 99 E CB -0.143 29.526 29.700 -0.052 0.000 0.748 99 E HN 0.477 nan 8.360 nan 0.000 0.449 100 I N 0.796 121.296 120.570 -0.117 0.000 2.127 100 I HA -0.275 3.895 4.170 0.000 0.000 0.241 100 I C 2.506 178.516 176.117 -0.179 0.000 1.075 100 I CA 0.864 62.067 61.300 -0.161 0.000 1.334 100 I CB -0.654 37.228 38.000 -0.196 0.000 1.040 100 I HN 0.047 nan 8.210 nan 0.000 0.405 101 V N 0.746 120.561 119.914 -0.166 0.000 2.287 101 V HA -0.311 3.809 4.120 0.000 0.000 0.248 101 V C 2.345 178.363 176.094 -0.126 0.000 1.053 101 V CA 2.070 64.277 62.300 -0.155 0.000 1.027 101 V CB -0.827 30.918 31.823 -0.130 0.000 0.646 101 V HN 0.456 nan 8.190 nan 0.000 0.447 102 N N 0.079 118.721 118.700 -0.096 0.000 2.120 102 N HA -0.157 4.583 4.740 0.000 0.000 0.188 102 N C 1.862 177.320 175.510 -0.085 0.000 1.024 102 N CA 1.411 54.418 53.050 -0.071 0.000 0.852 102 N CB -0.227 38.229 38.487 -0.051 0.000 1.003 102 N HN 0.485 nan 8.380 nan 0.000 0.424 103 K N 0.292 120.628 120.400 -0.107 0.000 2.057 103 K HA -0.040 4.280 4.320 0.000 0.000 0.207 103 K C 2.076 178.584 176.600 -0.154 0.000 1.049 103 K CA 0.912 57.128 56.287 -0.118 0.000 0.931 103 K CB -0.128 32.294 32.500 -0.129 0.000 0.714 103 K HN 0.210 nan 8.250 nan 0.000 0.440 104 I N 0.715 121.159 120.570 -0.209 0.000 2.286 104 I HA -0.260 3.910 4.170 0.000 0.000 0.248 104 I C 2.421 178.434 176.117 -0.173 0.000 1.115 104 I CA 1.022 62.164 61.300 -0.263 0.000 1.392 104 I CB -0.296 37.510 38.000 -0.323 0.000 1.065 104 I HN 0.152 nan 8.210 nan 0.000 0.418 105 A N 0.197 122.934 122.820 -0.138 0.000 1.929 105 A HA -0.208 4.112 4.320 0.000 0.000 0.216 105 A C 2.188 179.745 177.584 -0.045 0.000 1.176 105 A CA 1.547 53.525 52.037 -0.098 0.000 0.628 105 A CB -0.409 18.554 19.000 -0.062 0.000 0.816 105 A HN 0.341 nan 8.150 nan 0.000 0.444 106 E N 0.852 121.022 120.200 -0.051 0.000 2.204 106 E HA -0.112 4.238 4.350 0.000 0.000 0.194 106 E C 1.886 178.465 176.600 -0.035 0.000 0.989 106 E CA 1.347 57.727 56.400 -0.034 0.000 0.824 106 E CB -0.289 29.387 29.700 -0.040 0.000 0.756 106 E HN 0.652 nan 8.360 nan 0.000 0.477 107 S N -1.451 114.220 115.700 -0.048 0.000 2.650 107 S HA 0.230 4.700 4.470 0.000 0.000 0.219 107 S C 1.398 175.995 174.600 -0.004 0.000 0.960 107 S CA 0.311 58.495 58.200 -0.026 0.000 0.925 107 S CB -0.000 63.181 63.200 -0.032 0.000 0.775 107 S HN 0.415 nan 8.310 nan 0.000 0.525 108 G N 0.984 109.781 108.800 -0.006 0.000 2.132 108 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 108 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 108 G C -0.023 174.884 174.900 0.011 0.000 1.000 108 G CA -0.200 44.916 45.100 0.027 0.000 0.693 108 G HN 0.609 nan 8.290 nan 0.000 0.515 109 R N -0.796 119.667 120.500 -0.062 0.000 2.873 109 R HA 0.704 5.044 4.340 0.000 0.000 0.264 109 R C 0.289 176.361 176.300 -0.380 0.000 1.026 109 R CA -1.025 54.992 56.100 -0.139 0.000 1.002 109 R CB 1.367 31.640 30.300 -0.045 0.000 1.174 109 R HN 0.210 nan 8.270 nan 0.000 0.488 110 R N 1.303 121.473 120.500 -0.550 0.000 2.312 110 R HA 0.375 4.715 4.340 0.000 0.000 0.311 110 R C -1.274 174.722 176.300 -0.506 0.000 1.004 110 R CA -0.362 55.164 56.100 -0.957 0.000 0.902 110 R CB 1.091 30.715 30.300 -1.128 0.000 1.073 110 R HN 0.318 nan 8.270 nan 0.000 0.457 111 V N 6.819 126.455 119.914 -0.463 0.000 2.487 111 V HA 0.407 4.527 4.120 0.000 0.000 0.298 111 V C -0.152 175.857 176.094 -0.142 0.000 1.028 111 V CA -0.704 61.461 62.300 -0.225 0.000 0.860 111 V CB 1.711 33.431 31.823 -0.171 0.000 0.991 111 V HN 0.697 nan 8.190 nan 0.000 0.427 112 I N 4.117 124.640 120.570 -0.078 0.000 2.355 112 I HA 0.463 4.633 4.170 0.000 0.000 0.288 112 I C -0.424 175.687 176.117 -0.011 0.000 0.999 112 I CA -0.127 61.162 61.300 -0.017 0.000 1.163 112 I CB 1.358 39.353 38.000 -0.008 0.000 1.316 112 I HN 0.509 nan 8.210 nan 0.000 0.454 113 C N 5.300 124.601 119.300 0.002 0.000 2.382 113 C HA 0.886 5.346 4.460 0.000 0.000 0.327 113 C C 0.465 175.457 174.990 0.002 0.000 1.250 113 C CA -0.480 58.534 59.018 -0.007 0.000 1.707 113 C CB 0.887 28.614 27.740 -0.021 0.000 2.272 113 C HN 0.837 nan 8.230 nan 0.000 0.506 114 A N 2.250 125.068 122.820 -0.003 0.000 2.356 114 A HA 1.000 5.320 4.320 0.000 0.000 0.310 114 A C -0.252 177.305 177.584 -0.044 0.000 1.075 114 A CA -0.017 52.011 52.037 -0.015 0.000 0.746 114 A CB 1.269 20.262 19.000 -0.010 0.000 1.221 114 A HN 1.506 nan 8.150 nan 0.000 0.443 115 G N 0.382 109.137 108.800 -0.074 0.000 2.489 115 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 115 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 115 G C -1.211 173.598 174.900 -0.152 0.000 1.487 115 G CA -0.885 44.123 45.100 -0.153 0.000 0.795 115 G HN 0.752 nan 8.290 nan 0.000 0.513 116 L N 1.668 122.749 121.223 -0.236 0.000 2.453 116 L HA 0.245 4.585 4.340 0.000 0.000 0.272 116 L C 0.561 177.404 176.870 -0.045 0.000 1.182 116 L CA -0.664 54.100 54.840 -0.126 0.000 0.858 116 L CB 0.442 42.433 42.059 -0.112 0.000 1.120 116 L HN 0.741 nan 8.230 nan 0.000 0.474 120 F N -0.204 119.719 119.950 -0.046 0.000 2.333 120 F HA 0.185 4.712 4.527 -0.000 0.000 0.300 120 F C 1.615 177.518 175.800 0.171 0.000 1.083 120 F CA 0.623 58.706 58.000 0.138 0.000 1.395 120 F CB -0.368 38.753 39.000 0.201 0.000 1.056 120 F HN 0.088 nan 8.300 nan 0.000 0.529 121 R N 0.901 120.986 120.500 -0.691 0.000 2.299 121 R HA 0.304 4.644 4.340 0.000 0.000 0.197 121 R C 1.571 177.840 176.300 -0.053 0.000 0.971 121 R CA 0.663 56.478 56.100 -0.475 0.000 1.030 121 R CB -0.425 29.364 30.300 -0.851 0.000 0.932 121 R HN 0.496 nan 8.270 nan 0.000 0.477 122 G N 0.591 109.383 108.800 -0.014 0.000 2.132 122 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 122 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 122 G C -0.420 174.466 174.900 -0.024 0.000 1.000 122 G CA -0.292 44.830 45.100 0.036 0.000 0.693 122 G HN 0.059 nan 8.290 nan 0.000 0.515 123 K N 0.339 120.669 120.400 -0.116 0.000 2.130 123 K HA 0.481 4.801 4.320 0.000 0.000 0.268 123 K C -2.458 174.091 176.600 -0.085 0.000 0.983 123 K CA -2.287 53.942 56.287 -0.096 0.000 0.893 123 K CB 1.186 33.593 32.500 -0.155 0.000 1.066 123 K HN -0.027 nan 8.250 nan 0.000 0.450 124 P HA -0.082 nan 4.420 nan 0.000 0.260 124 P C -0.622 176.720 177.300 0.070 0.000 1.172 124 P CA 0.304 63.423 63.100 0.032 0.000 0.760 124 P CB 0.082 31.801 31.700 0.033 0.000 0.773 125 F N 4.655 124.580 119.950 -0.042 0.000 2.390 125 F HA 0.437 4.964 4.527 0.000 0.000 0.361 125 F C 1.405 177.180 175.800 -0.042 0.000 1.124 125 F CA -0.012 57.956 58.000 -0.054 0.000 1.149 125 F CB -0.370 38.574 39.000 -0.094 0.000 1.160 125 F HN 0.645 nan 8.300 nan 0.000 0.501 126 G N 7.566 116.609 108.800 0.406 0.000 2.634 126 G HA2 -0.287 3.673 3.960 0.000 0.000 0.309 126 G HA3 -0.287 3.673 3.960 0.000 0.000 0.309 126 G C -1.773 173.188 174.900 0.102 0.000 1.265 126 G CA 0.134 45.352 45.100 0.197 0.000 0.998 126 G HN 0.519 nan 8.290 nan 0.000 0.551 127 P HA 0.222 nan 4.420 nan 0.000 0.253 127 P C 1.875 179.189 177.300 0.023 0.000 1.260 127 P CA 0.105 63.230 63.100 0.041 0.000 0.800 127 P CB 0.077 31.801 31.700 0.039 0.000 1.162 128 I N 1.347 121.930 120.570 0.022 0.000 2.151 128 I HA -0.149 4.021 4.170 0.000 0.000 0.243 128 I C -0.425 175.705 176.117 0.020 0.000 1.080 128 I CA 1.573 62.880 61.300 0.011 0.000 1.339 128 I CB -2.648 35.360 38.000 0.014 0.000 1.039 128 I HN 0.061 nan 8.210 nan 0.000 0.409 129 P HA -0.156 nan 4.420 nan 0.000 0.215 129 P C 1.507 178.817 177.300 0.018 0.000 1.157 129 P CA 1.391 64.507 63.100 0.025 0.000 0.868 129 P CB 0.063 31.781 31.700 0.029 0.000 0.788 130 E N -0.996 119.214 120.200 0.017 0.000 2.150 130 E HA -0.044 4.306 4.350 0.000 0.000 0.193 130 E C 1.025 177.628 176.600 0.005 0.000 0.985 130 E CA 0.437 56.843 56.400 0.010 0.000 0.814 130 E CB -0.680 29.025 29.700 0.009 0.000 0.752 130 E HN 0.189 nan 8.360 nan 0.000 0.466 134 I N -1.032 119.540 120.570 0.003 0.000 3.226 134 I HA 0.600 4.770 4.170 0.000 0.000 0.277 134 I C 1.019 177.142 176.117 0.009 0.000 1.243 134 I CA 0.519 61.820 61.300 0.002 0.000 1.459 134 I CB 0.136 38.134 38.000 -0.002 0.000 1.093 134 I HN 0.291 nan 8.210 nan 0.000 0.453 135 A N 1.566 124.398 122.820 0.020 0.000 2.462 135 A HA 0.170 4.490 4.320 0.000 0.000 0.243 135 A C 0.945 178.534 177.584 0.008 0.000 1.076 135 A CA -0.138 51.926 52.037 0.046 0.000 0.773 135 A CB 0.354 19.398 19.000 0.074 0.000 1.010 135 A HN 0.425 nan 8.150 nan 0.000 0.493 136 E N 0.628 120.824 120.200 -0.006 0.000 2.152 136 E HA 0.059 4.409 4.350 0.000 0.000 0.192 136 E C -0.746 175.566 176.600 -0.480 0.000 0.983 136 E CA 1.120 57.362 56.400 -0.262 0.000 0.818 136 E CB -0.001 29.488 29.700 -0.351 0.000 0.758 136 E HN 0.637 nan 8.360 nan 0.000 0.467 137 F N -0.401 119.625 119.950 0.127 0.000 2.493 137 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 137 F C -0.642 175.206 175.800 0.080 0.000 1.126 137 F CA -1.141 56.916 58.000 0.096 0.000 0.937 137 F CB 1.707 40.773 39.000 0.110 0.000 1.146 137 F HN -0.402 nan 8.300 nan 0.000 0.442 138 V N 3.038 123.083 119.914 0.220 0.000 2.443 138 V HA 0.389 4.509 4.120 0.000 0.000 0.293 138 V C -1.145 175.019 176.094 0.117 0.000 1.021 138 V CA -0.788 61.594 62.300 0.136 0.000 0.848 138 V CB 1.826 33.697 31.823 0.081 0.000 0.998 138 V HN 0.586 nan 8.190 nan 0.000 0.424 139 D N 4.097 124.554 120.400 0.096 0.000 2.440 139 D HA 0.297 4.938 4.640 0.000 0.000 0.239 139 D C -0.370 175.958 176.300 0.047 0.000 1.084 139 D CA -0.380 53.661 54.000 0.069 0.000 0.843 139 D CB 2.459 43.296 40.800 0.061 0.000 1.097 139 D HN 0.449 nan 8.370 nan 0.000 0.531 140 K N 3.648 124.071 120.400 0.039 0.000 2.263 140 K HA 0.442 4.762 4.320 0.000 0.000 0.272 140 K C -0.124 176.491 176.600 0.025 0.000 1.033 140 K CA -0.549 55.755 56.287 0.028 0.000 0.884 140 K CB 0.620 33.135 32.500 0.026 0.000 1.107 140 K HN 0.481 nan 8.250 nan 0.000 0.460 141 I N 0.268 120.851 120.570 0.022 0.000 2.750 141 I HA 0.429 4.599 4.170 0.000 0.000 0.308 141 I C -0.848 175.282 176.117 0.023 0.000 1.016 141 I CA -1.136 60.177 61.300 0.022 0.000 1.098 141 I CB 1.939 39.952 38.000 0.022 0.000 1.279 141 I HN 0.535 nan 8.210 nan 0.000 0.454 142 Q N 2.433 122.248 119.800 0.025 0.000 2.351 142 Q HA 0.795 5.135 4.340 0.000 0.000 0.273 142 Q C -0.599 175.424 176.000 0.040 0.000 1.077 142 Q CA -1.004 54.816 55.803 0.029 0.000 0.843 142 Q CB 2.310 31.062 28.738 0.023 0.000 1.367 142 Q HN 0.879 nan 8.270 nan 0.000 0.449 143 A N 1.436 124.286 122.820 0.050 0.000 2.580 143 A HA 0.713 5.033 4.320 0.000 0.000 0.275 143 A C -0.697 176.913 177.584 0.043 0.000 1.321 143 A CA -0.541 51.537 52.037 0.068 0.000 0.924 143 A CB 0.712 19.780 19.000 0.114 0.000 1.512 143 A HN 0.600 nan 8.150 nan 0.000 0.492 144 I N 0.141 120.731 120.570 0.034 0.000 2.404 144 I HA 0.232 4.402 4.170 0.000 0.000 0.293 144 I C -0.008 176.114 176.117 0.008 0.000 0.992 144 I CA -0.395 60.915 61.300 0.016 0.000 1.149 144 I CB 0.877 38.881 38.000 0.006 0.000 1.315 144 I HN 0.638 nan 8.210 nan 0.000 0.446 145 C N 7.443 126.750 119.300 0.011 0.000 2.624 145 C HA 0.146 4.606 4.460 0.000 0.000 0.397 145 C C 2.051 177.040 174.990 -0.001 0.000 1.331 145 C CA -0.453 58.572 59.018 0.012 0.000 1.716 145 C CB -0.765 26.987 27.740 0.020 0.000 2.452 145 C HN 0.691 nan 8.230 nan 0.000 0.586 146 V N 5.425 125.331 119.914 -0.012 0.000 3.026 146 V HA -0.057 4.063 4.120 0.000 0.000 0.265 146 V C 1.584 177.672 176.094 -0.009 0.000 1.121 146 V CA 1.970 64.255 62.300 -0.025 0.000 1.142 146 V CB -0.976 30.819 31.823 -0.046 0.000 0.730 146 V HN 0.769 nan 8.190 nan 0.000 0.503 147 V N 0.449 120.365 119.914 0.004 0.000 2.492 147 V HA -0.085 4.035 4.120 0.000 0.000 0.241 147 V C 2.478 178.576 176.094 0.007 0.000 1.041 147 V CA 1.728 64.033 62.300 0.007 0.000 1.057 147 V CB 0.265 32.099 31.823 0.018 0.000 0.711 147 V HN 0.852 nan 8.190 nan 0.000 0.468 148 C N -1.260 118.046 119.300 0.009 0.000 3.580 148 C HA 0.702 5.162 4.460 0.000 0.000 0.337 148 C C 1.912 176.906 174.990 0.006 0.000 1.412 148 C CA 0.179 59.202 59.018 0.008 0.000 1.797 148 C CB 0.358 28.105 27.740 0.012 0.000 2.470 148 C HN 0.866 nan 8.230 nan 0.000 0.691 149 G N 1.676 110.480 108.800 0.006 0.000 2.213 149 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 149 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 149 G C -0.138 174.767 174.900 0.008 0.000 0.991 149 G CA 0.310 45.412 45.100 0.005 0.000 0.629 149 G HN 0.714 nan 8.290 nan 0.000 0.517 150 N N 1.451 120.157 118.700 0.011 0.000 2.317 150 N HA 0.410 5.150 4.740 0.000 0.000 0.245 150 N C -2.613 172.905 175.510 0.014 0.000 1.294 150 N CA -1.304 51.753 53.050 0.012 0.000 0.924 150 N CB 0.559 39.054 38.487 0.013 0.000 1.186 150 N HN 0.058 nan 8.380 nan 0.000 0.495 151 P HA 0.030 nan 4.420 nan 0.000 0.268 151 P C -1.401 175.909 177.300 0.018 0.000 1.204 151 P CA 0.197 63.307 63.100 0.017 0.000 0.768 151 P CB 0.594 32.304 31.700 0.016 0.000 0.842 152 A N 2.443 125.276 122.820 0.022 0.000 2.305 152 A HA 0.529 4.849 4.320 0.000 0.000 0.322 152 A C 0.838 178.430 177.584 0.014 0.000 1.187 152 A CA -0.078 51.971 52.037 0.020 0.000 0.825 152 A CB 0.265 19.285 19.000 0.033 0.000 1.164 152 A HN 0.585 nan 8.150 nan 0.000 0.498 153 T N -0.951 113.598 114.554 -0.008 0.000 3.058 153 T HA 0.323 4.673 4.350 0.000 0.000 0.278 153 T C 0.442 175.105 174.700 -0.063 0.000 0.974 153 T CA -0.285 61.804 62.100 -0.019 0.000 0.893 153 T CB 0.097 68.957 68.868 -0.014 0.000 1.138 153 T HN 0.535 nan 8.240 nan 0.000 0.529 154 R N 0.874 121.306 120.500 -0.115 0.000 2.854 154 R HA 0.637 4.977 4.340 0.000 0.000 0.271 154 R C -1.113 175.097 176.300 -0.151 0.000 0.994 154 R CA -0.585 55.350 56.100 -0.274 0.000 0.945 154 R CB 1.449 31.304 30.300 -0.740 0.000 1.194 154 R HN 0.056 nan 8.270 nan 0.000 0.476 155 T N 2.159 116.655 114.554 -0.097 0.000 2.770 155 T HA 0.180 4.530 4.350 0.000 0.000 0.297 155 T C -0.214 174.680 174.700 0.323 0.000 0.997 155 T CA -0.435 61.747 62.100 0.137 0.000 0.949 155 T CB 1.108 70.071 68.868 0.158 0.000 0.941 155 T HN 0.261 nan 8.240 nan 0.000 0.457 156 Q N 3.198 123.221 119.800 0.371 0.000 2.296 156 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 156 Q C -0.194 176.007 176.000 0.336 0.000 0.942 156 Q CA -0.491 55.568 55.803 0.428 0.000 0.939 156 Q CB 0.671 29.593 28.738 0.307 0.000 1.198 156 Q HN 0.510 nan 8.270 nan 0.000 0.429 157 R N 4.479 125.130 120.500 0.251 0.000 2.312 157 R HA 0.532 4.872 4.340 0.000 0.000 0.311 157 R C -1.215 174.982 176.300 -0.172 0.000 1.004 157 R CA -0.394 55.650 56.100 -0.094 0.000 0.902 157 R CB 0.544 30.666 30.300 -0.297 0.000 1.073 157 R HN 0.714 nan 8.270 nan 0.000 0.457 158 L N 5.998 127.059 121.223 -0.270 0.000 2.386 158 L HA 0.542 4.882 4.340 0.000 0.000 0.271 158 L C -0.658 176.098 176.870 -0.190 0.000 0.993 158 L CA -0.912 53.826 54.840 -0.170 0.000 0.819 158 L CB 2.312 44.309 42.059 -0.104 0.000 1.294 158 L HN 0.600 nan 8.230 nan 0.000 0.414 159 I N 2.663 123.162 120.570 -0.119 0.000 2.410 159 I HA 0.283 4.453 4.170 0.000 0.000 0.286 159 I C 0.115 176.204 176.117 -0.047 0.000 1.009 159 I CA -0.375 60.872 61.300 -0.090 0.000 1.111 159 I CB 1.316 39.280 38.000 -0.061 0.000 1.262 159 I HN 0.747 nan 8.210 nan 0.000 0.443 160 N N 4.445 123.117 118.700 -0.046 0.000 2.741 160 N HA -0.209 4.531 4.740 0.000 0.000 0.250 160 N C 0.938 176.433 175.510 -0.025 0.000 1.115 160 N CA 0.506 53.540 53.050 -0.027 0.000 0.724 160 N CB -0.597 37.883 38.487 -0.011 0.000 1.090 160 N HN 1.166 nan 8.380 nan 0.000 0.558 161 G N -0.730 108.048 108.800 -0.037 0.000 2.148 161 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 161 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 161 G C -0.201 174.681 174.900 -0.030 0.000 0.981 161 G CA 0.796 45.877 45.100 -0.032 0.000 0.670 161 G HN 0.335 nan 8.290 nan 0.000 0.528 162 K N -0.045 120.335 120.400 -0.033 0.000 2.318 162 K HA 0.525 4.845 4.320 0.000 0.000 0.249 162 K C -2.937 173.628 176.600 -0.058 0.000 0.942 162 K CA -2.325 53.941 56.287 -0.034 0.000 0.808 162 K CB 2.076 34.573 32.500 -0.005 0.000 1.189 162 K HN -0.083 nan 8.250 nan 0.000 0.428 163 P HA 0.006 nan 4.420 nan 0.000 0.267 163 P C -0.700 176.517 177.300 -0.138 0.000 1.209 163 P CA 0.125 63.157 63.100 -0.115 0.000 0.763 163 P CB 0.425 32.032 31.700 -0.155 0.000 0.816 164 A N 4.387 127.163 122.820 -0.074 0.000 2.462 164 A HA 0.277 4.597 4.320 0.000 0.000 0.243 164 A C -0.079 177.572 177.584 0.112 0.000 1.076 164 A CA -0.059 51.982 52.037 0.008 0.000 0.773 164 A CB -0.489 18.400 19.000 -0.185 0.000 1.010 164 A HN 0.372 nan 8.150 nan 0.000 0.493 165 F N 0.473 120.499 119.950 0.126 0.000 2.444 165 F HA 0.192 4.719 4.527 -0.000 0.000 0.331 165 F C 1.378 177.359 175.800 0.301 0.000 1.167 165 F CA 0.571 58.679 58.000 0.180 0.000 1.262 165 F CB 0.224 39.298 39.000 0.123 0.000 1.196 165 F HN 0.751 nan 8.300 nan 0.000 0.583 166 Y N 1.060 121.526 120.300 0.276 0.000 2.139 166 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 166 Y C 1.252 177.243 175.900 0.151 0.000 1.179 166 Y CA 2.064 60.240 58.100 0.128 0.000 1.161 166 Y CB -0.377 38.115 38.460 0.053 0.000 0.970 166 Y HN 0.550 nan 8.280 nan 0.000 0.511 167 D N 0.174 120.762 120.400 0.313 0.000 2.561 167 D HA 0.079 4.719 4.640 0.000 0.000 0.232 167 D C -0.858 175.550 176.300 0.181 0.000 1.198 167 D CA 0.061 54.173 54.000 0.187 0.000 0.826 167 D CB -0.143 40.774 40.800 0.195 0.000 0.992 167 D HN 0.161 nan 8.370 nan 0.000 0.490 168 D N 2.121 122.687 120.400 0.277 0.000 2.312 168 D HA 0.133 4.773 4.640 0.000 0.000 0.252 168 D C -1.595 174.809 176.300 0.173 0.000 1.150 168 D CA -1.521 52.600 54.000 0.202 0.000 0.870 168 D CB 1.016 41.919 40.800 0.172 0.000 1.153 168 D HN 0.112 nan 8.370 nan 0.000 0.457 169 P HA 0.056 nan 4.420 nan 0.000 0.277 169 P C 0.155 177.493 177.300 0.062 0.000 1.276 169 P CA -0.550 62.598 63.100 0.080 0.000 0.788 169 P CB 0.456 32.184 31.700 0.048 0.000 1.114 178 S N 1.935 117.453 115.700 -0.302 0.000 2.607 178 S HA 0.745 5.215 4.470 0.000 0.000 0.273 178 S C -1.473 172.889 174.600 -0.397 0.000 1.148 178 S CA -0.725 57.340 58.200 -0.224 0.000 0.833 178 S CB 1.108 64.266 63.200 -0.070 0.000 1.130 178 S HN 0.405 nan 8.310 nan 0.000 0.470 179 Y N 0.346 120.710 120.300 0.107 0.000 2.512 179 Y HA 0.707 5.257 4.550 0.000 0.000 0.348 179 Y C -0.064 175.965 175.900 0.215 0.000 0.990 179 Y CA -0.531 57.667 58.100 0.162 0.000 1.033 179 Y CB 2.214 40.789 38.460 0.192 0.000 1.259 179 Y HN 1.008 nan 8.280 nan 0.000 0.461 180 E N 0.669 121.087 120.200 0.363 0.000 2.390 180 E HA 0.818 5.168 4.350 0.000 0.000 0.280 180 E C -1.828 174.898 176.600 0.209 0.000 0.992 180 E CA -1.400 55.109 56.400 0.182 0.000 0.790 180 E CB 1.715 31.438 29.700 0.038 0.000 1.248 180 E HN 0.654 nan 8.360 nan 0.000 0.447 181 A N 2.235 125.134 122.820 0.132 0.000 2.354 181 A HA 0.674 4.994 4.320 0.000 0.000 0.269 181 A C -0.288 177.341 177.584 0.074 0.000 1.109 181 A CA -0.364 51.754 52.037 0.136 0.000 0.800 181 A CB 0.466 19.553 19.000 0.144 0.000 1.045 181 A HN 0.588 nan 8.150 nan 0.000 0.489 182 R N 0.247 120.784 120.500 0.061 0.000 2.799 182 R HA 0.458 4.798 4.340 0.000 0.000 0.270 182 R C -0.455 175.861 176.300 0.026 0.000 1.010 182 R CA -0.582 55.552 56.100 0.056 0.000 0.916 182 R CB 1.397 31.767 30.300 0.117 0.000 1.228 182 R HN 1.023 nan 8.270 nan 0.000 0.469 183 C N 0.089 119.414 119.300 0.041 0.000 2.649 183 C HA 0.275 4.735 4.460 0.000 0.000 0.377 183 C C 2.095 177.114 174.990 0.050 0.000 1.321 183 C CA -0.459 58.579 59.018 0.033 0.000 2.368 183 C CB 0.682 28.443 27.740 0.034 0.000 2.597 183 C HN 1.042 nan 8.230 nan 0.000 0.678 184 R N 1.511 122.035 120.500 0.040 0.000 2.080 184 R HA -0.160 4.180 4.340 0.000 0.000 0.236 184 R C 2.269 178.624 176.300 0.092 0.000 1.137 184 R CA 2.220 58.358 56.100 0.064 0.000 0.943 184 R CB -0.522 29.804 30.300 0.043 0.000 0.846 184 R HN 0.914 nan 8.270 nan 0.000 0.431 185 K N 0.064 120.500 120.400 0.061 0.000 2.103 185 K HA -0.151 4.169 4.320 0.000 0.000 0.207 185 K C 1.751 178.387 176.600 0.059 0.000 1.048 185 K CA 1.794 58.112 56.287 0.051 0.000 0.930 185 K CB -0.023 32.498 32.500 0.034 0.000 0.716 185 K HN 0.408 nan 8.250 nan 0.000 0.444 186 C N -0.090 119.254 119.300 0.073 0.000 2.533 186 C HA 0.104 4.564 4.460 0.000 0.000 0.272 186 C C 1.139 176.199 174.990 0.117 0.000 1.371 186 C CA -0.582 58.480 59.018 0.073 0.000 1.758 186 C CB -1.307 26.469 27.740 0.061 0.000 1.972 186 C HN 0.437 nan 8.230 nan 0.000 0.522 187 H N 1.235 120.322 119.070 0.029 0.000 2.886 187 H HA 0.385 4.941 4.556 0.000 0.000 0.329 187 H C -0.703 174.642 175.328 0.029 0.000 1.044 187 H CA 0.628 56.701 56.048 0.041 0.000 1.456 187 H CB 0.420 30.212 29.762 0.050 0.000 1.464 187 H HN 0.072 nan 8.280 nan 0.000 0.573 188 V N 6.611 126.398 119.914 -0.212 0.000 2.443 188 V HA 0.242 4.362 4.120 0.000 0.000 0.293 188 V C -0.645 175.267 176.094 -0.303 0.000 1.021 188 V CA -0.806 61.370 62.300 -0.207 0.000 0.848 188 V CB 1.703 33.457 31.823 -0.115 0.000 0.998 188 V HN 0.626 nan 8.190 nan 0.000 0.424 189 V N 6.956 126.719 119.914 -0.251 0.000 2.315 189 V HA 0.322 4.442 4.120 0.000 0.000 0.265 189 V C -1.920 174.110 176.094 -0.106 0.000 1.019 189 V CA -1.301 60.903 62.300 -0.160 0.000 0.824 189 V CB 1.297 33.057 31.823 -0.105 0.000 1.072 189 V HN 0.759 nan 8.190 nan 0.000 0.448 190 P HA 0.209 nan 4.420 nan 0.000 0.269 190 P C -0.674 176.599 177.300 -0.044 0.000 1.215 190 P CA 0.104 63.049 63.100 -0.260 0.000 0.780 190 P CB 1.623 32.906 31.700 -0.696 0.000 0.898 191 Q N 0.000 119.839 119.800 0.066 0.000 2.315 191 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 191 Q CA 0.000 55.901 55.803 0.164 0.000 1.022 191 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481