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 1k8a_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.651 176.600 0.085 0.000 0.988 1 K CA 0.000 56.336 56.287 0.081 0.000 0.838 1 K CB 0.000 32.590 32.500 0.149 0.000 1.064 2 P HA 0.148 nan 4.420 nan 0.000 0.272 2 P C 0.918 178.262 177.300 0.073 0.000 1.223 2 P CA -0.299 62.827 63.100 0.043 0.000 0.784 2 P CB 0.589 32.292 31.700 0.006 0.000 0.923 3 G N 1.021 109.857 108.800 0.059 0.000 2.422 3 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 3 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 3 G C 1.438 176.362 174.900 0.040 0.000 1.140 3 G CA 0.656 45.804 45.100 0.080 0.000 0.775 3 G HN 0.601 nan 8.290 nan 0.000 0.545 4 A N 0.871 123.687 122.820 -0.006 0.000 1.997 4 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 4 A C 2.388 179.904 177.584 -0.114 0.000 1.172 4 A CA 2.016 54.026 52.037 -0.045 0.000 0.645 4 A CB -0.386 18.586 19.000 -0.046 0.000 0.813 4 A HN 0.435 nan 8.150 nan 0.000 0.454 5 M N -2.868 116.611 119.600 -0.203 0.000 2.394 5 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 5 M C 0.680 176.537 176.300 -0.738 0.000 1.073 5 M CA 1.220 56.201 55.300 -0.532 0.000 1.111 5 M CB 0.030 32.154 32.600 -0.794 0.000 1.401 5 M HN 0.588 nan 8.290 nan 0.000 0.448 6 Y N -1.589 118.717 120.300 0.011 0.000 2.666 6 Y HA 0.226 4.776 4.550 -0.000 0.000 0.260 6 Y C 1.774 177.688 175.900 0.023 0.000 1.089 6 Y CA -0.590 57.525 58.100 0.025 0.000 1.246 6 Y CB 0.032 38.517 38.460 0.042 0.000 1.353 6 Y HN 0.121 nan 8.280 nan 0.000 0.558 7 R N 0.538 121.101 120.500 0.106 0.000 2.316 7 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 7 R C -0.706 175.606 176.300 0.020 0.000 1.029 7 R CA 0.564 56.699 56.100 0.059 0.000 1.018 7 R CB -0.464 29.853 30.300 0.028 0.000 0.888 7 R HN 0.297 nan 8.270 nan 0.000 0.471 8 N N 0.263 118.972 118.700 0.016 0.000 2.492 8 N HA 0.121 4.861 4.740 -0.000 0.000 0.289 8 N C -0.913 174.592 175.510 -0.009 0.000 1.133 8 N CA -0.552 52.492 53.050 -0.010 0.000 0.961 8 N CB 1.795 40.272 38.487 -0.017 0.000 1.186 8 N HN -0.060 nan 8.380 nan 0.000 0.493 9 S N 0.238 115.912 115.700 -0.043 0.000 2.577 9 S HA 0.028 4.498 4.470 -0.000 0.000 0.239 9 S C 0.997 175.579 174.600 -0.030 0.000 1.236 9 S CA -0.541 57.623 58.200 -0.060 0.000 1.233 9 S CB -0.375 62.759 63.200 -0.110 0.000 0.908 9 S HN 0.662 nan 8.310 nan 0.000 0.493 10 S N 0.322 116.020 115.700 -0.004 0.000 2.524 10 S HA 0.229 4.699 4.470 -0.000 0.000 0.216 10 S C 0.584 175.199 174.600 0.026 0.000 0.987 10 S CA -0.143 58.060 58.200 0.005 0.000 0.909 10 S CB 0.189 63.389 63.200 -0.000 0.000 0.781 10 S HN 0.334 nan 8.310 nan 0.000 0.521 11 K N 1.837 122.268 120.400 0.052 0.000 2.090 11 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 11 K C -2.745 173.923 176.600 0.114 0.000 0.995 11 K CA -2.211 54.128 56.287 0.086 0.000 0.914 11 K CB 0.120 32.695 32.500 0.126 0.000 1.057 11 K HN 0.065 nan 8.250 nan 0.000 0.462 12 P HA -0.004 nan 4.420 nan 0.000 0.270 12 P C -1.186 176.296 177.300 0.303 0.000 1.223 12 P CA -0.185 63.008 63.100 0.155 0.000 0.785 12 P CB 0.485 32.262 31.700 0.129 0.000 0.923 13 A N 1.871 124.860 122.820 0.281 0.000 2.488 13 A HA 0.214 4.534 4.320 -0.000 0.000 0.249 13 A C -0.979 176.905 177.584 0.501 0.000 1.083 13 A CA 0.328 52.630 52.037 0.441 0.000 0.768 13 A CB -0.661 18.475 19.000 0.226 0.000 1.017 13 A HN 0.533 nan 8.150 nan 0.000 0.496 14 Y N 2.806 123.288 120.300 0.303 0.000 2.488 14 Y HA 0.419 4.969 4.550 -0.000 0.000 0.330 14 Y C 0.904 176.794 175.900 -0.016 0.000 1.013 14 Y CA -0.195 57.914 58.100 0.014 0.000 1.304 14 Y CB 1.446 39.806 38.460 -0.166 0.000 1.098 14 Y HN 0.756 nan 8.280 nan 0.000 0.498 15 T N -0.190 114.350 114.554 -0.023 0.000 3.131 15 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 15 T C 0.197 174.849 174.700 -0.080 0.000 0.906 15 T CA -0.380 61.694 62.100 -0.043 0.000 0.882 15 T CB 0.049 68.961 68.868 0.074 0.000 1.208 15 T HN 0.260 nan 8.240 nan 0.000 0.561 16 R N 2.914 123.379 120.500 -0.059 0.000 2.459 16 R HA 0.291 4.631 4.340 -0.000 0.000 0.301 16 R C 1.105 177.348 176.300 -0.095 0.000 1.286 16 R CA -0.193 55.899 56.100 -0.014 0.000 1.046 16 R CB -0.256 30.174 30.300 0.217 0.000 1.071 16 R HN 0.479 nan 8.270 nan 0.000 0.512 17 R N 1.724 122.151 120.500 -0.123 0.000 2.241 17 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 17 R C 1.260 177.456 176.300 -0.172 0.000 1.101 17 R CA 0.971 56.994 56.100 -0.129 0.000 0.995 17 R CB 0.220 30.464 30.300 -0.094 0.000 0.870 17 R HN 0.583 nan 8.270 nan 0.000 0.463 18 E N 0.074 120.097 120.200 -0.295 0.000 2.347 18 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 18 E C 0.527 176.798 176.600 -0.548 0.000 1.008 18 E CA 1.128 57.247 56.400 -0.469 0.000 0.852 18 E CB -0.108 29.182 29.700 -0.684 0.000 0.783 18 E HN 0.547 nan 8.360 nan 0.000 0.505 19 Y N 0.246 120.518 120.300 -0.047 0.000 2.588 19 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 19 Y C 0.641 176.522 175.900 -0.031 0.000 1.157 19 Y CA -0.488 57.595 58.100 -0.028 0.000 1.215 19 Y CB 0.918 39.372 38.460 -0.011 0.000 1.245 19 Y HN -0.147 nan 8.280 nan 0.000 0.534 20 I N 0.747 121.326 120.570 0.016 0.000 2.533 20 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 20 I C -0.429 175.673 176.117 -0.024 0.000 1.056 20 I CA -0.802 60.486 61.300 -0.019 0.000 1.057 20 I CB 2.071 39.956 38.000 -0.192 0.000 1.240 20 I HN -0.057 nan 8.210 nan 0.000 0.423 21 S N 2.808 118.516 115.700 0.013 0.000 2.671 21 S HA 0.826 5.296 4.470 -0.000 0.000 0.299 21 S C 0.480 175.086 174.600 0.010 0.000 1.116 21 S CA -0.167 58.035 58.200 0.002 0.000 0.912 21 S CB 1.839 65.046 63.200 0.012 0.000 1.130 21 S HN 1.319 nan 8.310 nan 0.000 0.501 22 G N 0.462 109.263 108.800 0.001 0.000 2.246 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 22 G C -0.226 174.671 174.900 -0.006 0.000 1.055 22 G CA 0.192 45.294 45.100 0.004 0.000 0.851 22 G HN 0.857 nan 8.290 nan 0.000 0.500 23 I N 0.890 121.446 120.570 -0.024 0.000 2.371 23 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 23 I C -1.380 174.709 176.117 -0.047 0.000 1.028 23 I CA -2.101 59.172 61.300 -0.044 0.000 1.345 23 I CB 0.928 38.890 38.000 -0.063 0.000 1.407 23 I HN -0.059 nan 8.210 nan 0.000 0.501 24 P HA 0.126 nan 4.420 nan 0.000 0.269 24 P C 0.202 177.454 177.300 -0.079 0.000 1.209 24 P CA -0.264 62.807 63.100 -0.047 0.000 0.776 24 P CB 0.515 32.197 31.700 -0.030 0.000 0.876 25 G N 1.611 110.394 108.800 -0.028 0.000 2.594 25 G HA2 0.141 4.101 3.960 -0.000 0.000 0.243 25 G HA3 0.141 4.101 3.960 -0.000 0.000 0.243 25 G C -0.395 174.483 174.900 -0.038 0.000 1.229 25 G CA -0.478 44.609 45.100 -0.021 0.000 0.843 25 G HN 0.549 nan 8.290 nan 0.000 0.578 26 K N 0.378 120.765 120.400 -0.022 0.000 2.270 26 K HA 0.199 4.519 4.320 -0.000 0.000 0.276 26 K C 0.815 177.553 176.600 0.229 0.000 1.023 26 K CA -0.394 55.922 56.287 0.048 0.000 0.955 26 K CB 0.601 33.130 32.500 0.049 0.000 0.975 26 K HN 0.408 nan 8.250 nan 0.000 0.471 27 K N 3.070 123.737 120.400 0.445 0.000 2.444 27 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 27 K C 0.023 176.668 176.600 0.075 0.000 1.024 27 K CA 0.091 56.478 56.287 0.167 0.000 1.077 27 K CB 0.026 32.532 32.500 0.011 0.000 0.833 27 K HN 0.540 nan 8.250 nan 0.000 0.517 28 I N 1.688 122.306 120.570 0.081 0.000 2.505 28 I HA -0.066 4.104 4.170 -0.000 0.000 0.287 28 I C 1.418 177.541 176.117 0.010 0.000 1.104 28 I CA -0.365 60.912 61.300 -0.038 0.000 1.387 28 I CB 1.135 39.036 38.000 -0.165 0.000 1.404 28 I HN 0.139 nan 8.210 nan 0.000 0.528 29 A N 6.396 129.207 122.820 -0.016 0.000 1.855 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 29 A C 0.816 178.443 177.584 0.071 0.000 1.191 29 A CA 1.267 53.325 52.037 0.036 0.000 0.613 29 A CB -0.039 18.979 19.000 0.030 0.000 0.829 29 A HN 0.798 nan 8.150 nan 0.000 0.442 30 Q N -4.097 115.710 119.800 0.012 0.000 2.501 30 Q HA 0.641 4.981 4.340 -0.000 0.000 0.288 30 Q C -0.811 175.169 176.000 -0.033 0.000 1.051 30 Q CA -0.634 55.236 55.803 0.110 0.000 0.788 30 Q CB 1.393 30.203 28.738 0.120 0.000 1.469 30 Q HN 0.216 nan 8.270 nan 0.000 0.416 31 F N -0.744 119.224 119.950 0.031 0.000 2.740 31 F HA 0.241 4.768 4.527 -0.000 0.000 0.304 31 F C -0.126 175.727 175.800 0.088 0.000 1.098 31 F CA 0.041 58.037 58.000 -0.006 0.000 1.258 31 F CB 1.089 40.046 39.000 -0.070 0.000 1.061 31 F HN 0.373 nan 8.300 nan 0.000 0.598 32 D N 1.299 121.870 120.400 0.285 0.000 2.344 32 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 32 D C -0.283 176.147 176.300 0.217 0.000 1.064 32 D CA 0.173 54.321 54.000 0.246 0.000 0.829 32 D CB 1.986 42.914 40.800 0.213 0.000 1.129 32 D HN 0.036 nan 8.370 nan 0.000 0.506 33 M N 0.303 120.062 119.600 0.266 0.000 2.690 33 M HA 0.574 5.054 4.480 -0.000 0.000 0.302 33 M C 0.778 177.175 176.300 0.162 0.000 1.234 33 M CA -0.406 55.050 55.300 0.260 0.000 0.853 33 M CB 2.480 35.333 32.600 0.422 0.000 1.748 33 M HN 0.566 nan 8.290 nan 0.000 0.469 34 G N 1.013 109.801 108.800 -0.020 0.000 2.525 34 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 34 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 34 G C -0.576 174.175 174.900 -0.249 0.000 1.238 34 G CA -0.602 44.209 45.100 -0.482 0.000 0.926 34 G HN 0.736 nan 8.290 nan 0.000 0.574 35 N N 2.759 121.305 118.700 -0.256 0.000 2.739 35 N HA 0.130 4.870 4.740 -0.000 0.000 0.266 35 N C 1.287 176.796 175.510 -0.002 0.000 1.168 35 N CA 0.628 53.631 53.050 -0.079 0.000 1.055 35 N CB 0.084 38.562 38.487 -0.015 0.000 1.393 35 N HN 0.637 nan 8.380 nan 0.000 0.514 36 N N -0.245 118.462 118.700 0.012 0.000 2.521 36 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 36 N C 1.600 177.129 175.510 0.031 0.000 1.146 36 N CA 0.291 53.367 53.050 0.043 0.000 0.893 36 N CB 0.024 38.550 38.487 0.066 0.000 0.975 36 N HN 0.295 nan 8.380 nan 0.000 0.451 37 G N -0.606 108.206 108.800 0.020 0.000 2.430 37 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 37 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 37 G C 0.511 175.417 174.900 0.011 0.000 1.146 37 G CA 0.417 45.525 45.100 0.014 0.000 0.793 37 G HN 0.591 nan 8.290 nan 0.000 0.537 38 A N -0.320 122.514 122.820 0.023 0.000 2.279 38 A HA 0.727 5.047 4.320 -0.000 0.000 0.303 38 A C 0.581 178.178 177.584 0.022 0.000 1.108 38 A CA 0.186 52.237 52.037 0.025 0.000 0.830 38 A CB 0.857 19.888 19.000 0.053 0.000 1.106 38 A HN 0.568 nan 8.150 nan 0.000 0.493 39 G N -0.666 108.128 108.800 -0.009 0.000 2.461 39 G HA2 0.554 4.514 3.960 -0.000 0.000 0.329 39 G HA3 0.554 4.514 3.960 -0.000 0.000 0.329 39 G C -2.801 172.053 174.900 -0.077 0.000 1.170 39 G CA -1.698 43.364 45.100 -0.063 0.000 0.935 39 G HN 0.425 nan 8.290 nan 0.000 0.492 40 P HA 0.077 nan 4.420 nan 0.000 0.229 40 P C 0.474 177.709 177.300 -0.109 0.000 1.485 40 P CA 0.539 63.377 63.100 -0.437 0.000 1.217 40 P CB -0.305 30.827 31.700 -0.947 0.000 1.852 41 T N -1.785 112.789 114.554 0.033 0.000 3.268 41 T HA 0.275 4.625 4.350 -0.000 0.000 0.258 41 T C -0.123 174.507 174.700 -0.116 0.000 0.966 41 T CA -0.527 61.538 62.100 -0.058 0.000 0.952 41 T CB -0.693 68.096 68.868 -0.133 0.000 1.132 41 T HN -0.019 nan 8.240 nan 0.000 0.536 42 Y N 0.914 121.240 120.300 0.042 0.000 2.420 42 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 42 Y C -1.460 174.528 175.900 0.147 0.000 1.094 42 Y CA -2.420 55.757 58.100 0.128 0.000 1.126 42 Y CB 1.340 39.947 38.460 0.245 0.000 1.217 42 Y HN 0.024 nan 8.280 nan 0.000 0.462 43 P HA -0.051 nan 4.420 nan 0.000 0.214 43 P C -0.462 176.958 177.300 0.200 0.000 1.162 43 P CA 1.248 64.451 63.100 0.172 0.000 0.879 43 P CB 0.244 32.015 31.700 0.118 0.000 0.786 44 A N -0.275 122.679 122.820 0.224 0.000 2.312 44 A HA 0.500 4.820 4.320 -0.000 0.000 0.328 44 A C -0.443 177.252 177.584 0.185 0.000 1.158 44 A CA -0.287 51.850 52.037 0.166 0.000 0.821 44 A CB 0.568 19.625 19.000 0.095 0.000 1.170 44 A HN 0.075 nan 8.150 nan 0.000 0.490 45 Q N 2.241 122.091 119.800 0.084 0.000 2.444 45 Q HA 0.521 4.861 4.340 -0.000 0.000 0.251 45 Q C -1.867 174.067 176.000 -0.109 0.000 0.939 45 Q CA -0.326 55.419 55.803 -0.096 0.000 0.740 45 Q CB 1.483 30.228 28.738 0.012 0.000 1.308 45 Q HN 0.574 nan 8.270 nan 0.000 0.461 46 V N 2.774 122.629 119.914 -0.099 0.000 2.713 46 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 46 V C -0.283 176.045 176.094 0.390 0.000 1.052 46 V CA -0.507 61.871 62.300 0.131 0.000 0.967 46 V CB 1.782 33.668 31.823 0.105 0.000 1.019 46 V HN 0.754 nan 8.190 nan 0.000 0.459 47 E N 2.335 122.709 120.200 0.289 0.000 2.317 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 47 E C -1.560 174.756 176.600 -0.474 0.000 0.885 47 E CA -1.003 55.292 56.400 -0.174 0.000 0.760 47 E CB 2.820 32.354 29.700 -0.276 0.000 1.227 47 E HN 0.413 nan 8.360 nan 0.000 0.434 48 L N 2.325 123.011 121.223 -0.895 0.000 2.265 48 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 48 L C -1.339 175.365 176.870 -0.277 0.000 1.033 48 L CA -0.622 53.814 54.840 -0.672 0.000 0.814 48 L CB 1.382 42.867 42.059 -0.957 0.000 1.203 48 L HN 0.390 nan 8.230 nan 0.000 0.423 49 V N 6.199 126.031 119.914 -0.137 0.000 2.347 49 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 49 V C 0.146 176.208 176.094 -0.052 0.000 1.021 49 V CA -0.819 61.450 62.300 -0.052 0.000 0.847 49 V CB 1.575 33.399 31.823 0.002 0.000 0.990 49 V HN 0.487 nan 8.190 nan 0.000 0.444 50 V N 5.053 124.932 119.914 -0.059 0.000 2.585 50 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 50 V C 1.226 177.302 176.094 -0.031 0.000 1.035 50 V CA 0.291 62.559 62.300 -0.053 0.000 1.084 50 V CB 1.055 32.839 31.823 -0.066 0.000 0.953 50 V HN 0.972 nan 8.190 nan 0.000 0.483 51 E N 3.848 124.032 120.200 -0.026 0.000 2.463 51 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 51 E C -0.255 176.333 176.600 -0.019 0.000 1.041 51 E CA 0.127 56.517 56.400 -0.015 0.000 0.879 51 E CB 0.408 30.102 29.700 -0.010 0.000 0.997 51 E HN 0.590 nan 8.360 nan 0.000 0.478 52 K N 0.693 121.073 120.400 -0.034 0.000 2.562 52 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 52 K C -3.013 173.537 176.600 -0.083 0.000 0.938 52 K CA -2.084 54.175 56.287 -0.046 0.000 0.840 52 K CB 2.256 34.731 32.500 -0.041 0.000 1.390 52 K HN -0.238 nan 8.250 nan 0.000 0.428 53 P HA 0.088 nan 4.420 nan 0.000 0.271 53 P C -0.955 176.239 177.300 -0.177 0.000 1.220 53 P CA -0.400 62.550 63.100 -0.250 0.000 0.768 53 P CB 0.768 32.215 31.700 -0.420 0.000 0.848 54 V N 0.652 120.473 119.914 -0.156 0.000 3.203 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 54 V C -1.440 174.610 176.094 -0.073 0.000 1.361 54 V CA -1.000 61.244 62.300 -0.093 0.000 1.066 54 V CB 1.944 33.733 31.823 -0.057 0.000 1.085 54 V HN 0.268 nan 8.190 nan 0.000 0.456 55 Q N 0.808 120.593 119.800 -0.026 0.000 2.316 55 Q HA 0.713 5.053 4.340 -0.000 0.000 0.264 55 Q C -1.374 174.642 176.000 0.026 0.000 0.987 55 Q CA -0.531 55.279 55.803 0.012 0.000 0.852 55 Q CB 2.830 31.605 28.738 0.062 0.000 1.287 55 Q HN 0.716 nan 8.270 nan 0.000 0.448 56 I N 3.060 123.643 120.570 0.021 0.000 2.420 56 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 56 I C 0.045 176.182 176.117 0.033 0.000 1.019 56 I CA -0.655 60.652 61.300 0.012 0.000 1.130 56 I CB 1.127 39.109 38.000 -0.031 0.000 1.262 56 I HN 0.366 nan 8.210 nan 0.000 0.454 57 R N 4.542 125.072 120.500 0.049 0.000 2.679 57 R HA 0.014 4.354 4.340 -0.000 0.000 0.268 57 R C 1.441 177.794 176.300 0.089 0.000 1.044 57 R CA -0.260 55.889 56.100 0.083 0.000 1.105 57 R CB 0.407 30.736 30.300 0.049 0.000 0.989 57 R HN 0.655 nan 8.270 nan 0.000 0.447 58 H N 2.738 121.782 119.070 -0.044 0.000 2.518 58 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 58 H C 0.529 175.830 175.328 -0.045 0.000 1.083 58 H CA 1.526 57.544 56.048 -0.050 0.000 1.264 58 H CB -0.312 29.427 29.762 -0.037 0.000 1.370 58 H HN 0.581 nan 8.280 nan 0.000 0.560 59 N N 1.161 119.640 118.700 -0.368 0.000 2.039 59 N HA -0.106 4.634 4.740 -0.000 0.000 0.193 59 N C 2.214 177.638 175.510 -0.144 0.000 1.044 59 N CA 1.318 54.165 53.050 -0.338 0.000 0.847 59 N CB -0.166 38.182 38.487 -0.232 0.000 1.030 59 N HN 0.456 nan 8.380 nan 0.000 0.422 60 A N 1.685 124.458 122.820 -0.078 0.000 1.930 60 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 60 A C 2.155 179.726 177.584 -0.023 0.000 1.175 60 A CA 0.916 52.933 52.037 -0.034 0.000 0.627 60 A CB -0.388 18.604 19.000 -0.014 0.000 0.815 60 A HN 0.096 nan 8.150 nan 0.000 0.443 61 L N -0.162 121.034 121.223 -0.045 0.000 1.994 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 61 L C 2.512 179.365 176.870 -0.028 0.000 1.071 61 L CA 2.375 57.177 54.840 -0.063 0.000 0.745 61 L CB -1.648 40.330 42.059 -0.135 0.000 0.892 61 L HN 0.535 nan 8.230 nan 0.000 0.431 62 E N 0.162 120.326 120.200 -0.059 0.000 2.085 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 62 E C 2.142 178.738 176.600 -0.007 0.000 0.994 62 E CA 1.666 58.039 56.400 -0.046 0.000 0.801 62 E CB -0.117 29.546 29.700 -0.061 0.000 0.743 62 E HN 0.364 nan 8.360 nan 0.000 0.453 63 A N 0.385 123.199 122.820 -0.010 0.000 1.929 63 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 63 A C 2.381 179.987 177.584 0.037 0.000 1.176 63 A CA 1.767 53.806 52.037 0.005 0.000 0.628 63 A CB -0.791 18.204 19.000 -0.009 0.000 0.816 63 A HN 0.374 nan 8.150 nan 0.000 0.444 64 A N -0.371 122.492 122.820 0.073 0.000 1.873 64 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 64 A C 2.295 179.959 177.584 0.132 0.000 1.186 64 A CA 1.493 53.609 52.037 0.131 0.000 0.616 64 A CB -0.514 18.622 19.000 0.227 0.000 0.823 64 A HN 0.452 nan 8.150 nan 0.000 0.442 65 R N -0.133 120.491 120.500 0.208 0.000 2.073 65 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 65 R C 2.055 178.417 176.300 0.105 0.000 1.134 65 R CA 1.871 58.063 56.100 0.153 0.000 0.952 65 R CB -0.560 29.860 30.300 0.199 0.000 0.850 65 R HN 0.328 nan 8.270 nan 0.000 0.433 66 V N 1.279 121.236 119.914 0.072 0.000 2.255 66 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 66 V C 2.543 178.663 176.094 0.044 0.000 1.051 66 V CA 2.069 64.401 62.300 0.053 0.000 1.018 66 V CB -0.931 30.910 31.823 0.030 0.000 0.641 66 V HN 0.524 nan 8.190 nan 0.000 0.445 67 A N -0.588 122.253 122.820 0.034 0.000 2.076 67 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 67 A C 2.269 179.863 177.584 0.017 0.000 1.160 67 A CA 2.198 54.247 52.037 0.020 0.000 0.653 67 A CB -0.511 18.494 19.000 0.007 0.000 0.801 67 A HN 0.610 nan 8.150 nan 0.000 0.455 68 A N -0.461 122.372 122.820 0.022 0.000 1.871 68 A HA -0.032 4.288 4.320 -0.000 0.000 0.211 68 A C 2.023 179.514 177.584 -0.155 0.000 1.207 68 A CA 1.143 53.166 52.037 -0.024 0.000 0.620 68 A CB -0.551 18.502 19.000 0.090 0.000 0.860 68 A HN 0.599 nan 8.150 nan 0.000 0.450 69 N N -0.496 118.160 118.700 -0.072 0.000 2.142 69 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 69 N C 2.031 177.491 175.510 -0.084 0.000 1.023 69 N CA 0.887 53.858 53.050 -0.131 0.000 0.852 69 N CB -0.158 38.410 38.487 0.134 0.000 0.998 69 N HN 0.416 nan 8.380 nan 0.000 0.424 70 R N -0.335 120.160 120.500 -0.008 0.000 2.159 70 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 70 R C 1.776 178.069 176.300 -0.012 0.000 1.131 70 R CA 1.187 57.288 56.100 0.002 0.000 0.982 70 R CB -0.217 30.099 30.300 0.026 0.000 0.868 70 R HN 0.407 nan 8.270 nan 0.000 0.453 71 Y N -0.443 119.764 120.300 -0.155 0.000 2.436 71 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 71 Y C 1.645 177.394 175.900 -0.251 0.000 1.112 71 Y CA 0.419 58.412 58.100 -0.179 0.000 1.220 71 Y CB -0.041 38.307 38.460 -0.188 0.000 1.073 71 Y HN -0.190 nan 8.280 nan 0.000 0.552 72 V N 1.519 121.163 119.914 -0.450 0.000 3.398 72 V HA -0.189 3.931 4.120 -0.000 0.000 0.275 72 V C 0.287 176.063 176.094 -0.529 0.000 1.207 72 V CA 1.231 63.119 62.300 -0.687 0.000 1.189 72 V CB -0.852 30.390 31.823 -0.968 0.000 0.838 72 V HN 0.378 nan 8.190 nan 0.000 0.546 73 Q N 0.143 119.697 119.800 -0.409 0.000 3.041 73 Q HA 0.240 4.580 4.340 -0.000 0.000 0.372 73 Q C 0.670 176.470 176.000 -0.333 0.000 1.241 73 Q CA 0.184 55.836 55.803 -0.251 0.000 1.010 73 Q CB -0.005 28.649 28.738 -0.141 0.000 1.467 73 Q HN 0.560 nan 8.270 nan 0.000 0.462 74 N N -2.034 116.408 118.700 -0.430 0.000 2.143 74 N HA 0.154 4.894 4.740 -0.000 0.000 0.222 74 N C 0.319 175.676 175.510 -0.254 0.000 1.264 74 N CA 0.170 52.977 53.050 -0.405 0.000 0.897 74 N CB 0.823 38.917 38.487 -0.655 0.000 1.092 74 N HN 0.014 nan 8.380 nan 0.000 0.516 75 S N -1.099 114.470 115.700 -0.218 0.000 2.559 75 S HA 0.515 4.985 4.470 -0.000 0.000 0.226 75 S C 0.206 174.792 174.600 -0.023 0.000 1.030 75 S CA 0.164 58.305 58.200 -0.098 0.000 0.956 75 S CB 1.199 64.359 63.200 -0.066 0.000 0.900 75 S HN 0.528 nan 8.310 nan 0.000 0.510 76 G N 0.923 109.700 108.800 -0.039 0.000 2.674 76 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 76 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 76 G C 0.482 175.403 174.900 0.034 0.000 1.195 76 G CA -0.426 44.671 45.100 -0.006 0.000 0.776 76 G HN 0.399 nan 8.290 nan 0.000 0.654 77 A N 0.420 123.250 122.820 0.016 0.000 1.986 77 A HA 0.332 4.652 4.320 -0.000 0.000 0.220 77 A C 2.229 179.828 177.584 0.025 0.000 1.171 77 A CA 2.868 54.920 52.037 0.025 0.000 0.640 77 A CB -0.202 18.805 19.000 0.011 0.000 0.811 77 A HN 2.534 nan 8.150 nan 0.000 0.451 78 A N -1.385 121.443 122.820 0.014 0.000 2.749 78 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 78 A C 0.756 178.336 177.584 -0.007 0.000 1.105 78 A CA 0.414 52.446 52.037 -0.009 0.000 0.987 78 A CB -0.804 18.191 19.000 -0.007 0.000 1.180 78 A HN 0.974 nan 8.150 nan 0.000 0.528 79 A N 0.415 123.256 122.820 0.034 0.000 2.409 79 A HA 0.256 4.576 4.320 -0.000 0.000 0.246 79 A C 0.544 178.148 177.584 0.034 0.000 1.099 79 A CA -0.079 52.011 52.037 0.089 0.000 0.789 79 A CB -0.021 19.124 19.000 0.242 0.000 1.053 79 A HN 0.604 nan 8.150 nan 0.000 0.503 80 N N 0.357 119.135 118.700 0.129 0.000 2.767 80 N HA 0.449 5.189 4.740 -0.000 0.000 0.238 80 N C -1.476 174.238 175.510 0.339 0.000 1.083 80 N CA -0.132 53.022 53.050 0.174 0.000 0.964 80 N CB 0.046 38.635 38.487 0.170 0.000 1.252 80 N HN 0.599 nan 8.380 nan 0.000 0.512 81 Y N 0.237 120.630 120.300 0.156 0.000 2.702 81 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 81 Y C -2.191 173.673 175.900 -0.061 0.000 1.203 81 Y CA -1.368 56.684 58.100 -0.079 0.000 1.072 81 Y CB 0.647 39.036 38.460 -0.119 0.000 1.327 81 Y HN 0.139 nan 8.280 nan 0.000 0.456 82 K N 1.952 122.353 120.400 0.001 0.000 2.482 82 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 82 K C -2.370 174.581 176.600 0.585 0.000 0.936 82 K CA -0.598 55.799 56.287 0.184 0.000 0.791 82 K CB 2.779 35.355 32.500 0.128 0.000 1.213 82 K HN 0.552 nan 8.250 nan 0.000 0.428 83 F N 2.764 122.941 119.950 0.378 0.000 2.444 83 F HA 0.489 5.016 4.527 -0.000 0.000 0.342 83 F C -0.679 175.343 175.800 0.369 0.000 1.121 83 F CA -0.998 57.217 58.000 0.358 0.000 0.997 83 F CB 1.543 40.735 39.000 0.320 0.000 1.130 83 F HN 0.507 nan 8.300 nan 0.000 0.454 84 R N 6.513 127.130 120.500 0.195 0.000 2.532 84 R HA 0.487 4.827 4.340 -0.000 0.000 0.297 84 R C -1.175 175.155 176.300 0.049 0.000 0.984 84 R CA -0.911 55.297 56.100 0.179 0.000 0.884 84 R CB 2.712 33.250 30.300 0.397 0.000 1.182 84 R HN 0.735 nan 8.270 nan 0.000 0.442 85 I N 4.697 125.273 120.570 0.010 0.000 2.307 85 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 85 I C 1.140 177.244 176.117 -0.021 0.000 1.054 85 I CA -0.601 60.560 61.300 -0.232 0.000 1.218 85 I CB 0.431 38.154 38.000 -0.461 0.000 1.398 85 I HN 0.683 nan 8.210 nan 0.000 0.475 86 R N 5.109 125.606 120.500 -0.005 0.000 2.276 86 R HA 0.122 4.462 4.340 -0.000 0.000 0.203 86 R C -0.147 176.277 176.300 0.207 0.000 1.017 86 R CA 0.100 56.295 56.100 0.157 0.000 1.010 86 R CB -0.345 30.039 30.300 0.141 0.000 0.900 86 R HN 0.401 nan 8.270 nan 0.000 0.469 87 K N 1.343 121.769 120.400 0.045 0.000 2.110 87 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 87 K C -0.803 175.850 176.600 0.088 0.000 0.975 87 K CA -0.602 55.753 56.287 0.113 0.000 0.895 87 K CB 0.899 33.381 32.500 -0.029 0.000 1.060 87 K HN -0.134 nan 8.250 nan 0.000 0.448 88 F N 2.338 122.224 119.950 -0.106 0.000 2.520 88 F HA 0.292 4.819 4.527 -0.000 0.000 0.322 88 F C -1.759 173.724 175.800 -0.529 0.000 1.103 88 F CA -2.476 55.308 58.000 -0.360 0.000 0.926 88 F CB 1.768 40.271 39.000 -0.828 0.000 1.154 88 F HN 0.291 nan 8.300 nan 0.000 0.453 89 P HA 0.090 nan 4.420 nan 0.000 0.256 89 P C 0.261 177.478 177.300 -0.138 0.000 1.688 89 P CA 0.450 63.486 63.100 -0.107 0.000 1.162 89 P CB -0.362 31.312 31.700 -0.043 0.000 1.870 90 F N 0.060 120.088 119.950 0.129 0.000 2.335 90 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 90 F C 1.660 177.523 175.800 0.106 0.000 1.091 90 F CA 0.133 58.189 58.000 0.094 0.000 1.399 90 F CB -0.400 38.653 39.000 0.088 0.000 1.067 90 F HN 0.279 nan 8.300 nan 0.000 0.520 91 H N 1.173 120.372 119.070 0.216 0.000 3.086 91 H HA 0.213 4.769 4.556 -0.000 0.000 0.265 91 H C -0.401 174.992 175.328 0.109 0.000 1.092 91 H CA -0.508 55.635 56.048 0.159 0.000 1.487 91 H CB 0.182 30.034 29.762 0.151 0.000 1.514 91 H HN -0.246 nan 8.280 nan 0.000 0.497 92 V N 7.651 127.457 119.914 -0.180 0.000 2.572 92 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 92 V C 0.737 176.793 176.094 -0.063 0.000 1.039 92 V CA 0.006 62.235 62.300 -0.117 0.000 1.055 92 V CB -0.068 31.649 31.823 -0.176 0.000 0.969 92 V HN 0.647 nan 8.190 nan 0.000 0.482 93 I N 3.395 123.932 120.570 -0.056 0.000 2.603 93 I HA 0.774 4.944 4.170 -0.000 0.000 0.300 93 I C -0.165 175.916 176.117 -0.060 0.000 1.017 93 I CA -1.058 60.204 61.300 -0.062 0.000 1.098 93 I CB 1.958 39.823 38.000 -0.225 0.000 1.279 93 I HN 0.515 nan 8.210 nan 0.000 0.437 94 R N 2.593 123.087 120.500 -0.011 0.000 2.943 94 R HA 0.760 5.100 4.340 -0.000 0.000 0.246 94 R C -1.067 175.291 176.300 0.096 0.000 1.201 94 R CA -0.964 55.114 56.100 -0.037 0.000 1.056 94 R CB 1.812 31.966 30.300 -0.243 0.000 1.243 94 R HN 0.767 nan 8.270 nan 0.000 0.498 95 E N 0.689 120.907 120.200 0.030 0.000 2.354 95 E HA 0.096 4.446 4.350 -0.000 0.000 0.283 95 E C -1.656 174.946 176.600 0.003 0.000 0.938 95 E CA -0.653 55.789 56.400 0.070 0.000 0.777 95 E CB 1.619 31.404 29.700 0.143 0.000 1.222 95 E HN 0.497 nan 8.360 nan 0.000 0.423 96 N N 4.046 122.740 118.700 -0.009 0.000 2.807 96 N HA 0.110 4.850 4.740 -0.000 0.000 0.259 96 N C -0.883 174.632 175.510 0.008 0.000 1.149 96 N CA -0.175 52.870 53.050 -0.008 0.000 1.042 96 N CB 0.252 38.731 38.487 -0.013 0.000 1.367 96 N HN 0.407 nan 8.380 nan 0.000 0.516 110 G N 1.624 110.432 108.800 0.013 0.000 3.450 110 G HA2 0.108 4.068 3.960 -0.000 0.000 0.147 110 G HA3 0.108 4.068 3.960 -0.000 0.000 0.147 110 G C 0.433 175.340 174.900 0.011 0.000 1.269 110 G CA -0.002 45.104 45.100 0.010 0.000 1.388 110 G HN 0.393 nan 8.290 nan 0.000 0.731 111 M N 1.431 121.037 119.600 0.011 0.000 2.428 111 M HA 0.361 4.841 4.480 -0.000 0.000 0.239 111 M C 1.039 177.351 176.300 0.020 0.000 1.121 111 M CA -0.178 55.130 55.300 0.013 0.000 1.019 111 M CB -0.210 32.395 32.600 0.009 0.000 1.485 111 M HN 0.323 nan 8.290 nan 0.000 0.484 112 R N 0.994 121.506 120.500 0.019 0.000 2.594 112 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 112 R C 0.444 176.763 176.300 0.033 0.000 1.074 112 R CA 0.647 56.761 56.100 0.022 0.000 1.105 112 R CB 0.527 30.837 30.300 0.018 0.000 1.008 112 R HN 0.266 nan 8.270 nan 0.000 0.472 113 A N 4.614 127.456 122.820 0.037 0.000 2.151 113 A HA -0.115 4.205 4.320 -0.000 0.000 0.271 113 A C -1.474 176.156 177.584 0.077 0.000 1.348 113 A CA 0.560 52.630 52.037 0.055 0.000 0.763 113 A CB -0.997 18.031 19.000 0.046 0.000 1.117 113 A HN 0.847 nan 8.150 nan 0.000 0.342 114 P HA 0.053 nan 4.420 nan 0.000 0.249 114 P C 0.333 177.695 177.300 0.103 0.000 1.229 114 P CA -0.030 63.114 63.100 0.073 0.000 0.788 114 P CB -0.019 31.709 31.700 0.046 0.000 1.072 115 F N 2.547 122.493 119.950 -0.007 0.000 2.571 115 F HA 0.288 4.815 4.527 -0.000 0.000 0.390 115 F C 1.286 177.088 175.800 0.004 0.000 1.043 115 F CA 0.033 58.024 58.000 -0.014 0.000 1.164 115 F CB 0.008 39.000 39.000 -0.014 0.000 1.049 115 F HN -0.083 nan 8.300 nan 0.000 0.552 116 G N 5.798 114.407 108.800 -0.318 0.000 2.631 116 G HA2 0.218 4.178 3.960 -0.000 0.000 0.271 116 G HA3 0.218 4.178 3.960 -0.000 0.000 0.271 116 G C -0.909 173.908 174.900 -0.138 0.000 1.302 116 G CA -0.745 44.244 45.100 -0.186 0.000 1.002 116 G HN 0.807 nan 8.290 nan 0.000 0.519 117 K N -0.229 120.147 120.400 -0.041 0.000 2.207 117 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 117 K C -3.004 173.600 176.600 0.006 0.000 0.941 117 K CA -1.881 54.416 56.287 0.018 0.000 0.825 117 K CB 2.246 34.771 32.500 0.040 0.000 1.119 117 K HN 0.057 nan 8.250 nan 0.000 0.430 118 P HA -0.134 nan 4.420 nan 0.000 0.261 118 P C 0.297 177.594 177.300 -0.005 0.000 1.183 118 P CA -0.158 62.954 63.100 0.020 0.000 0.761 118 P CB 0.605 32.325 31.700 0.033 0.000 0.785 119 V N 1.215 121.107 119.914 -0.036 0.000 3.548 119 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 119 V C 0.573 176.628 176.094 -0.065 0.000 1.446 119 V CA 0.755 63.031 62.300 -0.040 0.000 1.023 119 V CB 0.161 31.964 31.823 -0.033 0.000 0.820 119 V HN 0.636 nan 8.190 nan 0.000 0.438 120 G N 0.369 109.105 108.800 -0.107 0.000 2.340 120 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 120 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 120 G C -0.826 173.974 174.900 -0.165 0.000 1.291 120 G CA 0.264 45.297 45.100 -0.111 0.000 0.841 120 G HN 0.813 nan 8.290 nan 0.000 0.500 121 T N -2.640 111.794 114.554 -0.200 0.000 2.896 121 T HA 0.966 5.316 4.350 -0.000 0.000 0.297 121 T C -0.309 174.388 174.700 -0.006 0.000 1.108 121 T CA 0.050 62.066 62.100 -0.141 0.000 1.004 121 T CB 1.855 70.587 68.868 -0.227 0.000 1.159 121 T HN 2.313 nan 8.240 nan 0.000 0.499 122 A N 0.422 123.276 122.820 0.057 0.000 2.587 122 A HA 0.954 5.274 4.320 -0.000 0.000 0.293 122 A C -0.865 176.787 177.584 0.113 0.000 1.087 122 A CA -0.775 51.319 52.037 0.096 0.000 0.692 122 A CB 1.240 20.311 19.000 0.118 0.000 1.291 122 A HN 1.661 nan 8.150 nan 0.000 0.407 123 A N 0.804 123.666 122.820 0.071 0.000 2.330 123 A HA 0.741 5.061 4.320 -0.000 0.000 0.327 123 A C -0.151 177.466 177.584 0.055 0.000 1.155 123 A CA -0.602 51.476 52.037 0.070 0.000 0.803 123 A CB 0.689 19.696 19.000 0.013 0.000 1.208 123 A HN 0.715 nan 8.150 nan 0.000 0.477 124 R N 1.459 122.004 120.500 0.075 0.000 2.202 124 R HA 0.499 4.839 4.340 -0.000 0.000 0.334 124 R C -1.241 175.084 176.300 0.041 0.000 1.036 124 R CA -0.230 55.883 56.100 0.022 0.000 0.878 124 R CB 1.290 31.596 30.300 0.010 0.000 1.067 124 R HN 0.474 nan 8.270 nan 0.000 0.457 125 V N 3.606 123.507 119.914 -0.022 0.000 2.540 125 V HA 0.220 4.340 4.120 -0.000 0.000 0.302 125 V C -0.454 175.601 176.094 -0.066 0.000 1.035 125 V CA -0.944 61.349 62.300 -0.012 0.000 0.873 125 V CB 1.668 33.458 31.823 -0.055 0.000 0.992 125 V HN 0.719 nan 8.190 nan 0.000 0.428 126 H N 1.831 120.876 119.070 -0.042 0.000 2.487 126 H HA 0.537 5.093 4.556 -0.000 0.000 0.333 126 H C 0.852 176.157 175.328 -0.039 0.000 1.114 126 H CA 0.778 56.804 56.048 -0.036 0.000 1.310 126 H CB 1.403 31.146 29.762 -0.032 0.000 1.462 126 H HN 0.904 nan 8.280 nan 0.000 0.516 127 G N 1.156 109.965 108.800 0.016 0.000 2.224 127 G HA2 0.274 4.234 3.960 -0.000 0.000 0.239 127 G HA3 0.274 4.234 3.960 -0.000 0.000 0.239 127 G C 0.666 175.585 174.900 0.032 0.000 1.240 127 G CA 0.416 45.521 45.100 0.008 0.000 0.896 127 G HN 1.049 nan 8.290 nan 0.000 0.496 128 A N 1.924 124.751 122.820 0.013 0.000 3.563 128 A HA -0.179 4.141 4.320 -0.000 0.000 0.236 128 A C 0.811 178.402 177.584 0.011 0.000 1.113 128 A CA 0.720 52.769 52.037 0.020 0.000 1.576 128 A CB -2.164 16.853 19.000 0.029 0.000 0.969 128 A HN 0.760 nan 8.150 nan 0.000 0.844 129 N N 1.171 119.858 118.700 -0.022 0.000 2.483 129 N HA 0.436 5.176 4.740 -0.000 0.000 0.269 129 N C -0.255 175.193 175.510 -0.104 0.000 1.209 129 N CA -0.023 52.959 53.050 -0.113 0.000 0.969 129 N CB 0.206 38.627 38.487 -0.110 0.000 1.173 129 N HN 0.703 nan 8.380 nan 0.000 0.475 130 H N 0.612 119.644 119.070 -0.063 0.000 2.467 130 H HA 0.203 4.758 4.556 -0.000 0.000 0.326 130 H C 0.647 175.875 175.328 -0.167 0.000 1.094 130 H CA -0.526 55.448 56.048 -0.125 0.000 1.253 130 H CB 1.747 31.439 29.762 -0.117 0.000 1.439 130 H HN 0.594 nan 8.280 nan 0.000 0.479 131 I N 1.742 122.207 120.570 -0.175 0.000 2.867 131 I HA 0.125 4.295 4.170 -0.000 0.000 0.265 131 I C -0.478 175.309 176.117 -0.550 0.000 1.162 131 I CA 0.316 61.390 61.300 -0.376 0.000 1.471 131 I CB 0.391 38.100 38.000 -0.486 0.000 1.123 131 I HN 0.274 nan 8.210 nan 0.000 0.440 132 F N 1.483 121.230 119.950 -0.339 0.000 2.551 132 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 132 F C -0.424 175.143 175.800 -0.388 0.000 1.089 132 F CA -0.974 56.754 58.000 -0.453 0.000 0.915 132 F CB 1.978 40.558 39.000 -0.701 0.000 1.186 132 F HN -0.299 nan 8.300 nan 0.000 0.456 133 I N 2.653 123.254 120.570 0.052 0.000 2.571 133 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 133 I C -0.615 175.489 176.117 -0.022 0.000 1.115 133 I CA -0.678 60.568 61.300 -0.091 0.000 1.045 133 I CB 1.305 39.078 38.000 -0.378 0.000 1.238 133 I HN 0.630 nan 8.210 nan 0.000 0.424 134 A N 6.425 129.272 122.820 0.045 0.000 2.384 134 A HA 0.896 5.216 4.320 -0.000 0.000 0.312 134 A C -1.800 175.528 177.584 -0.427 0.000 1.113 134 A CA -0.553 51.520 52.037 0.060 0.000 0.779 134 A CB 1.879 20.900 19.000 0.036 0.000 1.307 134 A HN 0.673 nan 8.150 nan 0.000 0.436 135 W N 1.377 122.657 121.300 -0.033 0.000 2.619 135 W HA 0.569 5.229 4.660 -0.000 0.000 0.327 135 W C -0.993 175.261 176.519 -0.442 0.000 1.027 135 W CA -0.483 56.710 57.345 -0.253 0.000 1.233 135 W CB 1.820 31.029 29.460 -0.418 0.000 1.370 135 W HN 0.624 nan 8.180 nan 0.000 0.453 136 V N 4.558 124.492 119.914 0.032 0.000 3.114 136 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 136 V C -0.420 175.859 176.094 0.308 0.000 1.168 136 V CA -0.864 61.519 62.300 0.138 0.000 1.015 136 V CB 2.332 34.147 31.823 -0.014 0.000 1.050 136 V HN 0.476 nan 8.190 nan 0.000 0.433 137 N N 3.345 122.226 118.700 0.302 0.000 2.463 137 N HA 0.399 5.139 4.740 -0.000 0.000 0.270 137 N C -2.703 172.871 175.510 0.106 0.000 1.205 137 N CA -1.436 51.735 53.050 0.202 0.000 0.974 137 N CB 0.759 39.337 38.487 0.152 0.000 1.197 137 N HN 0.426 nan 8.380 nan 0.000 0.504 138 P HA -0.043 nan 4.420 nan 0.000 0.231 138 P C -0.535 176.777 177.300 0.020 0.000 1.210 138 P CA 1.119 64.242 63.100 0.039 0.000 1.332 138 P CB -0.311 31.409 31.700 0.032 0.000 1.594 139 D N 1.627 122.030 120.400 0.004 0.000 3.629 139 D HA 0.121 4.761 4.640 -0.000 0.000 0.306 139 D C -2.526 173.732 176.300 -0.069 0.000 1.431 139 D CA -1.053 52.932 54.000 -0.023 0.000 0.748 139 D CB -0.232 40.563 40.800 -0.008 0.000 1.315 139 D HN 0.037 nan 8.370 nan 0.000 0.667 140 P HA 0.168 nan 4.420 nan 0.000 0.252 140 P C 0.271 177.489 177.300 -0.136 0.000 1.635 140 P CA 0.093 63.119 63.100 -0.123 0.000 1.206 140 P CB 0.091 31.738 31.700 -0.087 0.000 1.911 141 N N 0.519 119.112 118.700 -0.178 0.000 2.356 141 N HA -0.046 4.694 4.740 -0.000 0.000 0.178 141 N C 1.656 177.046 175.510 -0.200 0.000 1.075 141 N CA 0.320 53.289 53.050 -0.136 0.000 0.889 141 N CB 0.136 38.504 38.487 -0.198 0.000 0.999 141 N HN 0.167 nan 8.380 nan 0.000 0.464 142 V N 1.165 120.848 119.914 -0.385 0.000 2.407 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 142 V C 1.884 177.581 176.094 -0.662 0.000 1.055 142 V CA 1.770 63.664 62.300 -0.677 0.000 1.049 142 V CB -0.239 31.098 31.823 -0.810 0.000 0.662 142 V HN 0.162 nan 8.190 nan 0.000 0.455 143 E N -0.433 119.543 120.200 -0.372 0.000 2.160 143 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 143 E C 2.098 178.617 176.600 -0.135 0.000 0.991 143 E CA 1.533 57.820 56.400 -0.188 0.000 0.810 143 E CB 0.005 29.653 29.700 -0.087 0.000 0.742 143 E HN 0.768 nan 8.360 nan 0.000 0.466 144 E N -0.082 120.022 120.200 -0.161 0.000 2.170 144 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 144 E C 1.611 178.042 176.600 -0.281 0.000 0.981 144 E CA 0.937 57.231 56.400 -0.177 0.000 0.830 144 E CB -0.057 29.564 29.700 -0.132 0.000 0.775 144 E HN 0.228 nan 8.360 nan 0.000 0.470 145 A N -0.152 122.513 122.820 -0.258 0.000 2.121 145 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 145 A C 1.353 178.880 177.584 -0.095 0.000 1.154 145 A CA 1.006 52.897 52.037 -0.244 0.000 0.679 145 A CB -0.683 18.077 19.000 -0.400 0.000 0.795 145 A HN 0.405 nan 8.150 nan 0.000 0.458 146 W N -0.676 120.549 121.300 -0.125 0.000 2.996 146 W HA 0.237 4.897 4.660 -0.000 0.000 0.270 146 W C 2.130 178.605 176.519 -0.073 0.000 1.280 146 W CA -0.131 57.167 57.345 -0.078 0.000 1.549 146 W CB -0.405 29.040 29.460 -0.026 0.000 1.079 146 W HN 0.365 nan 8.180 nan 0.000 0.629 147 R N 1.087 121.649 120.500 0.102 0.000 2.148 147 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 147 R C 1.814 178.108 176.300 -0.009 0.000 1.103 147 R CA 1.033 57.150 56.100 0.027 0.000 0.983 147 R CB 0.027 30.305 30.300 -0.038 0.000 0.874 147 R HN 0.116 nan 8.270 nan 0.000 0.451 148 R N -0.722 119.750 120.500 -0.047 0.000 2.210 148 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 148 R C 2.107 178.411 176.300 0.007 0.000 1.010 148 R CA 0.688 56.750 56.100 -0.063 0.000 1.008 148 R CB 0.088 30.295 30.300 -0.154 0.000 0.923 148 R HN 0.138 nan 8.270 nan 0.000 0.469 149 A N 2.656 125.521 122.820 0.075 0.000 1.854 149 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 149 A C 1.914 179.552 177.584 0.090 0.000 1.192 149 A CA 1.252 53.348 52.037 0.099 0.000 0.611 149 A CB -0.275 18.809 19.000 0.140 0.000 0.832 149 A HN 0.165 nan 8.150 nan 0.000 0.442 150 K N -0.764 119.681 120.400 0.075 0.000 2.616 150 K HA -0.010 4.310 4.320 -0.000 0.000 0.192 150 K C 1.239 177.855 176.600 0.027 0.000 1.031 150 K CA 1.144 57.457 56.287 0.044 0.000 1.004 150 K CB -0.253 32.262 32.500 0.026 0.000 0.810 150 K HN 0.356 nan 8.250 nan 0.000 0.497 151 M N 1.123 120.739 119.600 0.025 0.000 2.476 151 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 151 M C 0.796 177.102 176.300 0.009 0.000 1.111 151 M CA 1.280 56.585 55.300 0.008 0.000 1.127 151 M CB 0.388 32.986 32.600 -0.004 0.000 1.376 151 M HN 0.019 nan 8.290 nan 0.000 0.465 152 K N -0.115 120.298 120.400 0.021 0.000 2.514 152 K HA 0.300 4.620 4.320 -0.000 0.000 0.207 152 K C -0.808 175.805 176.600 0.021 0.000 1.035 152 K CA -0.154 56.145 56.287 0.019 0.000 1.113 152 K CB 0.738 33.250 32.500 0.021 0.000 0.846 152 K HN 0.186 nan 8.250 nan 0.000 0.491 153 V N -3.266 116.660 119.914 0.020 0.000 2.735 153 V HA 0.281 4.401 4.120 -0.000 0.000 0.310 153 V C 1.250 177.345 176.094 0.002 0.000 1.061 153 V CA -0.913 61.392 62.300 0.009 0.000 0.913 153 V CB 1.582 33.408 31.823 0.005 0.000 1.005 153 V HN -0.018 nan 8.190 nan 0.000 0.428 154 T N 2.333 116.885 114.554 -0.002 0.000 2.592 154 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 154 T C -0.656 174.038 174.700 -0.010 0.000 1.060 154 T CA 2.522 64.619 62.100 -0.004 0.000 1.167 154 T CB -1.431 67.434 68.868 -0.004 0.000 0.863 154 T HN 0.886 nan 8.240 nan 0.000 0.431 155 P HA 0.196 nan 4.420 nan 0.000 0.273 155 P C -0.552 176.739 177.300 -0.015 0.000 1.250 155 P CA 0.109 63.197 63.100 -0.020 0.000 0.793 155 P CB 0.377 32.059 31.700 -0.031 0.000 1.011 156 T N 1.064 115.610 114.554 -0.014 0.000 2.910 156 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 156 T C 0.467 175.160 174.700 -0.012 0.000 1.015 156 T CA -0.057 62.038 62.100 -0.009 0.000 1.094 156 T CB 0.154 69.017 68.868 -0.007 0.000 0.968 156 T HN 0.238 nan 8.240 nan 0.000 0.521 157 I N 2.128 122.693 120.570 -0.008 0.000 2.934 157 I HA 0.412 4.582 4.170 -0.000 0.000 0.306 157 I C -0.399 175.716 176.117 -0.003 0.000 1.110 157 I CA -1.121 60.171 61.300 -0.014 0.000 1.019 157 I CB 2.357 40.343 38.000 -0.024 0.000 1.227 157 I HN 0.435 nan 8.210 nan 0.000 0.434 158 N N 4.267 122.962 118.700 -0.008 0.000 2.417 158 N HA 0.457 5.197 4.740 -0.000 0.000 0.274 158 N C -1.241 174.276 175.510 0.012 0.000 0.987 158 N CA -0.381 52.673 53.050 0.008 0.000 0.912 158 N CB 1.515 40.007 38.487 0.008 0.000 1.177 158 N HN 0.468 nan 8.380 nan 0.000 0.490 159 I N 2.484 123.085 120.570 0.053 0.000 2.291 159 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 159 I C 0.111 176.289 176.117 0.101 0.000 1.064 159 I CA -0.372 60.998 61.300 0.116 0.000 1.269 159 I CB 0.617 38.731 38.000 0.190 0.000 1.418 159 I HN 0.314 nan 8.210 nan 0.000 0.485 160 D N 5.193 125.644 120.400 0.086 0.000 2.217 160 D HA 0.219 4.859 4.640 -0.000 0.000 0.243 160 D C -0.774 175.573 176.300 0.077 0.000 1.054 160 D CA -0.077 53.960 54.000 0.062 0.000 0.838 160 D CB 2.062 42.876 40.800 0.024 0.000 1.162 160 D HN 0.324 nan 8.370 nan 0.000 0.472 161 S N 2.154 117.889 115.700 0.059 0.000 2.462 161 S HA 0.506 4.976 4.470 -0.000 0.000 0.294 161 S C 0.390 175.009 174.600 0.032 0.000 1.144 161 S CA -0.409 57.819 58.200 0.048 0.000 1.088 161 S CB 1.232 64.458 63.200 0.043 0.000 1.009 161 S HN 0.437 nan 8.310 nan 0.000 0.484 162 S N 4.245 119.960 115.700 0.026 0.000 2.910 162 S HA 0.361 4.831 4.470 -0.000 0.000 0.167 162 S C -2.379 172.257 174.600 0.060 0.000 0.681 162 S CA -0.283 57.939 58.200 0.036 0.000 0.828 162 S CB -1.131 62.084 63.200 0.026 0.000 0.739 162 S HN 0.584 nan 8.310 nan 0.000 0.611 163 P HA 0.497 nan 4.420 nan 0.000 0.268 163 P C -1.406 175.946 177.300 0.088 0.000 1.282 163 P CA 0.497 63.657 63.100 0.100 0.000 0.880 163 P CB 0.407 32.195 31.700 0.147 0.000 0.971 164 A N 3.267 126.126 122.820 0.066 0.000 2.001 164 A HA 0.446 4.766 4.320 -0.000 0.000 0.259 164 A C 0.657 178.267 177.584 0.042 0.000 1.410 164 A CA -0.310 51.760 52.037 0.056 0.000 1.208 164 A CB -0.380 18.650 19.000 0.050 0.000 1.163 164 A HN 0.424 nan 8.150 nan 0.000 0.651 165 G N 0.362 109.186 108.800 0.041 0.000 3.591 165 G HA2 0.267 4.227 3.960 -0.000 0.000 0.282 165 G HA3 0.267 4.227 3.960 -0.000 0.000 0.282 165 G C 0.061 174.978 174.900 0.028 0.000 1.238 165 G CA -0.163 44.956 45.100 0.032 0.000 0.993 165 G HN 0.672 nan 8.290 nan 0.000 0.542 166 N N 1.047 119.764 118.700 0.029 0.000 3.271 166 N HA 0.453 5.193 4.740 -0.000 0.000 0.303 166 N C 0.557 176.079 175.510 0.019 0.000 1.415 166 N CA -0.481 52.584 53.050 0.025 0.000 1.159 166 N CB 1.162 39.666 38.487 0.029 0.000 1.432 166 N HN 0.281 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.830 122.820 0.017 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486