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 2wrl_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 2.361 123.584 121.223 -0.000 0.000 2.435 6 L HA 0.303 4.643 4.340 0.000 0.000 0.258 6 L C 1.931 178.801 176.870 -0.000 0.000 1.257 6 L CA 0.597 55.437 54.840 -0.000 0.000 0.823 6 L CB 0.317 42.375 42.059 -0.000 0.000 1.111 6 L HN 0.654 nan 8.230 nan 0.000 0.543 7 R N 0.683 121.183 120.500 -0.000 0.000 2.060 7 R HA 0.080 4.420 4.340 0.000 0.000 0.225 7 R C -1.331 174.968 176.300 -0.001 0.000 1.155 7 R CA 0.949 57.049 56.100 -0.001 0.000 0.930 7 R CB -1.344 28.955 30.300 -0.001 0.000 0.829 7 R HN 0.574 nan 8.270 nan 0.000 0.433 8 P HA 0.124 nan 4.420 nan 0.000 0.249 8 P C -0.968 176.331 177.300 -0.001 0.000 1.686 8 P CA 0.446 63.545 63.100 -0.001 0.000 0.873 8 P CB -0.074 31.625 31.700 -0.001 0.000 1.828 9 N N -0.613 118.087 118.700 -0.001 0.000 2.332 9 N HA 0.119 4.859 4.740 0.000 0.000 0.190 9 N C -1.025 174.484 175.510 -0.001 0.000 1.117 9 N CA 0.055 53.105 53.050 -0.001 0.000 0.883 9 N CB -0.466 38.020 38.487 -0.000 0.000 1.089 9 N HN 0.366 nan 8.380 nan 0.000 0.480 10 P HA 0.527 nan 4.420 nan 0.000 0.321 10 P C -0.334 176.965 177.300 -0.001 0.000 1.304 10 P CA -0.319 62.781 63.100 -0.001 0.000 0.759 10 P CB 1.125 32.824 31.700 -0.000 0.000 1.385 11 G N -1.197 107.603 108.800 -0.001 0.000 2.740 11 G HA2 0.426 4.386 3.960 0.000 0.000 0.267 11 G HA3 0.426 4.386 3.960 0.000 0.000 0.267 11 G C 0.101 175.001 174.900 -0.001 0.000 0.971 11 G CA 0.251 45.351 45.100 -0.001 0.000 1.288 11 G HN 0.834 nan 8.290 nan 0.000 0.615 12 A N 0.632 123.452 122.820 -0.001 0.000 1.411 12 A HA -0.081 4.239 4.320 0.000 0.000 0.183 12 A C 0.968 178.551 177.584 -0.001 0.000 1.192 12 A CA 1.248 53.284 52.037 -0.000 0.000 0.677 12 A CB -0.876 18.123 19.000 -0.001 0.000 1.075 12 A HN 2.429 nan 8.150 nan 0.000 0.161 13 N N 2.278 120.977 118.700 -0.000 0.000 3.103 13 N HA 0.361 5.101 4.740 0.000 0.000 0.305 13 N C 0.509 176.018 175.510 -0.000 0.000 1.232 13 N CA 0.075 53.125 53.050 -0.000 0.000 1.190 13 N CB 0.124 38.611 38.487 0.000 0.000 1.461 13 N HN 0.885 nan 8.380 nan 0.000 0.538 14 K N -0.117 120.283 120.400 -0.001 0.000 8.205 14 K HA -0.201 4.119 4.320 0.000 0.000 0.216 14 K C -0.551 176.048 176.600 -0.001 0.000 1.558 14 K CA 0.254 56.540 56.287 -0.001 0.000 0.993 14 K CB -0.878 31.622 32.500 -0.000 0.000 0.397 14 K HN 0.236 nan 8.250 nan 0.000 0.493 15 R N 2.554 123.053 120.500 -0.000 0.000 2.488 15 R HA 0.026 4.366 4.340 0.000 0.000 0.306 15 R C 1.020 177.320 176.300 0.000 0.000 1.271 15 R CA 0.650 56.750 56.100 0.000 0.000 1.022 15 R CB 0.141 30.441 30.300 0.001 0.000 1.054 15 R HN 0.330 nan 8.270 nan 0.000 0.500 16 R N 0.794 121.294 120.500 -0.000 0.000 2.507 16 R HA 0.089 4.429 4.340 0.000 0.000 0.230 16 R C 0.419 176.719 176.300 -0.000 0.000 0.897 16 R CA -0.276 55.824 56.100 0.000 0.000 1.006 16 R CB -0.225 30.075 30.300 -0.001 0.000 1.341 16 R HN 0.211 nan 8.270 nan 0.000 0.604 17 K N 1.712 122.112 120.400 -0.001 0.000 3.489 17 K HA -0.265 4.055 4.320 0.000 0.000 0.264 17 K C 0.437 177.036 176.600 -0.001 0.000 0.808 17 K CA 0.360 56.646 56.287 -0.001 0.000 0.586 17 K CB -0.283 32.217 32.500 -0.001 0.000 1.625 17 K HN 0.181 nan 8.250 nan 0.000 0.461 18 R N 0.346 120.846 120.500 -0.001 0.000 2.261 18 R HA -0.114 4.226 4.340 0.000 0.000 0.236 18 R C 0.481 176.780 176.300 -0.001 0.000 1.141 18 R CA 1.329 57.429 56.100 -0.000 0.000 1.001 18 R CB -0.690 29.610 30.300 -0.001 0.000 0.866 18 R HN 0.403 nan 8.270 nan 0.000 0.468 19 V N -0.058 119.855 119.914 -0.002 0.000 2.441 19 V HA 0.264 4.384 4.120 0.000 0.000 0.279 19 V C 0.855 176.948 176.094 -0.002 0.000 0.990 19 V CA -0.152 62.146 62.300 -0.004 0.000 1.116 19 V CB 0.231 32.050 31.823 -0.007 0.000 0.977 19 V HN 0.144 nan 8.190 nan 0.000 0.470 20 G N 4.249 113.049 108.800 0.000 0.000 2.547 20 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 20 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 20 G C -0.192 174.709 174.900 0.002 0.000 1.211 20 G CA -1.155 43.947 45.100 0.003 0.000 0.950 20 G HN 0.941 nan 8.290 nan 0.000 0.504 21 R N 0.179 120.682 120.500 0.005 0.000 2.242 21 R HA 0.356 4.696 4.340 0.000 0.000 0.334 21 R C 0.346 176.649 176.300 0.005 0.000 1.071 21 R CA -0.150 55.951 56.100 0.002 0.000 0.922 21 R CB 0.064 30.366 30.300 0.003 0.000 1.023 21 R HN 0.497 nan 8.270 nan 0.000 0.458 22 G N 4.289 113.089 108.800 -0.000 0.000 2.338 22 G HA2 0.389 4.349 3.960 0.000 0.000 0.298 22 G HA3 0.389 4.349 3.960 0.000 0.000 0.298 22 G C -2.235 172.668 174.900 0.005 0.000 1.140 22 G CA -1.194 43.908 45.100 0.003 0.000 0.860 22 G HN 0.555 nan 8.290 nan 0.000 0.470 23 P HA 0.255 nan 4.420 nan 0.000 0.288 23 P C 0.337 177.647 177.300 0.017 0.000 1.682 23 P CA -0.179 62.930 63.100 0.015 0.000 1.270 23 P CB 1.299 33.010 31.700 0.020 0.000 1.596 24 G N 0.499 109.307 108.800 0.014 0.000 2.716 24 G HA2 0.533 4.493 3.960 0.000 0.000 0.333 24 G HA3 0.533 4.493 3.960 0.000 0.000 0.333 24 G C -0.606 174.304 174.900 0.016 0.000 1.168 24 G CA -0.372 44.736 45.100 0.015 0.000 1.064 24 G HN 0.152 nan 8.290 nan 0.000 0.479 25 S N -0.074 115.640 115.700 0.024 0.000 2.622 25 S HA 0.486 4.956 4.470 0.000 0.000 0.275 25 S C 0.902 175.531 174.600 0.049 0.000 1.112 25 S CA -0.041 58.178 58.200 0.032 0.000 0.837 25 S CB 1.035 64.252 63.200 0.029 0.000 1.082 25 S HN 0.940 nan 8.310 nan 0.000 0.456 26 G N -0.199 108.633 108.800 0.054 0.000 2.470 26 G HA2 0.057 4.017 3.960 0.000 0.000 0.220 26 G HA3 0.057 4.017 3.960 0.000 0.000 0.220 26 G C 0.417 175.377 174.900 0.100 0.000 1.121 26 G CA 0.992 46.126 45.100 0.057 0.000 0.766 26 G HN 1.018 nan 8.290 nan 0.000 0.553 27 H N -1.957 117.110 119.070 -0.005 0.000 2.782 27 H HA 0.513 5.069 4.556 0.000 0.000 0.347 27 H C 0.552 175.874 175.328 -0.009 0.000 1.038 27 H CA -0.318 55.726 56.048 -0.007 0.000 1.255 27 H CB 1.423 31.181 29.762 -0.006 0.000 1.623 27 H HN 0.244 nan 8.280 nan 0.000 0.525 28 G N 3.946 113.059 108.800 0.522 0.000 2.039 28 G HA2 -0.173 3.787 3.960 0.000 0.000 0.207 28 G HA3 -0.173 3.787 3.960 0.000 0.000 0.207 28 G C -1.353 173.617 174.900 0.117 0.000 1.133 28 G CA -0.718 44.539 45.100 0.262 0.000 1.296 28 G HN 0.493 nan 8.290 nan 0.000 0.459 29 K N 2.189 122.623 120.400 0.057 0.000 2.464 29 K HA 0.717 5.037 4.320 0.000 0.000 0.252 29 K C -0.223 176.393 176.600 0.026 0.000 1.000 29 K CA -0.085 56.215 56.287 0.021 0.000 0.951 29 K CB 1.455 33.954 32.500 -0.001 0.000 1.183 29 K HN 0.581 nan 8.250 nan 0.000 0.445 30 T N -0.116 114.452 114.554 0.024 0.000 2.870 30 T HA 0.636 4.986 4.350 0.000 0.000 0.277 30 T C 1.125 175.835 174.700 0.016 0.000 1.000 30 T CA -0.291 61.822 62.100 0.022 0.000 0.982 30 T CB 1.488 70.369 68.868 0.023 0.000 1.249 30 T HN 0.462 nan 8.240 nan 0.000 0.589 31 A N 1.283 124.112 122.820 0.015 0.000 3.591 31 A HA -0.373 3.947 4.320 0.000 0.000 0.335 31 A C 2.184 179.777 177.584 0.016 0.000 3.074 31 A CA 4.150 56.195 52.037 0.013 0.000 0.902 31 A CB -2.787 16.218 19.000 0.009 0.000 1.059 31 A HN 1.464 nan 8.150 nan 0.000 0.428 32 T N -2.782 111.782 114.554 0.016 0.000 2.869 32 T HA 0.081 4.431 4.350 0.000 0.000 0.270 32 T C 0.892 175.610 174.700 0.031 0.000 1.082 32 T CA 1.978 64.091 62.100 0.022 0.000 1.123 32 T CB -0.319 68.563 68.868 0.023 0.000 0.856 32 T HN 1.797 nan 8.240 nan 0.000 0.499 33 R N 0.397 120.914 120.500 0.028 0.000 1.094 33 R HA 0.024 4.364 4.340 0.000 0.000 0.425 33 R C 0.404 176.729 176.300 0.041 0.000 1.354 33 R CA 0.644 56.763 56.100 0.032 0.000 1.170 33 R CB -1.400 28.922 30.300 0.036 0.000 3.409 33 R HN 0.890 nan 8.270 nan 0.000 0.505 34 G N 4.359 113.168 108.800 0.016 0.000 2.635 34 G HA2 0.097 4.058 3.960 0.000 0.000 0.264 34 G HA3 0.097 4.058 3.960 0.000 0.000 0.264 34 G C -0.232 174.700 174.900 0.053 0.000 0.583 34 G CA 1.235 46.314 45.100 -0.035 0.000 1.071 34 G HN 0.960 nan 8.290 nan 0.000 0.270 35 H N 0.545 119.621 119.070 0.010 0.000 3.367 35 H HA -0.188 4.368 4.556 0.000 0.000 0.169 35 H C 1.151 176.483 175.328 0.006 0.000 0.986 35 H CA 0.852 56.905 56.048 0.008 0.000 1.289 35 H CB -0.746 29.020 29.762 0.008 0.000 1.824 35 H HN 1.154 nan 8.280 nan 0.000 0.302 36 K N -1.976 118.515 120.400 0.153 0.000 1.399 36 K HA -0.136 4.184 4.320 0.000 0.000 0.733 36 K C 0.892 177.521 176.600 0.049 0.000 1.997 36 K CA 1.723 58.053 56.287 0.072 0.000 1.105 36 K CB -1.676 30.861 32.500 0.063 0.000 2.031 36 K HN 1.655 nan 8.250 nan 0.000 0.456 37 G N 0.338 109.157 108.800 0.032 0.000 2.168 37 G HA2 -0.255 3.705 3.960 0.000 0.000 0.197 37 G HA3 -0.255 3.705 3.960 0.000 0.000 0.197 37 G C 0.326 175.235 174.900 0.015 0.000 0.997 37 G CA 1.230 46.343 45.100 0.022 0.000 0.658 37 G HN 0.724 nan 8.290 nan 0.000 0.513 38 Q N -1.646 118.162 119.800 0.014 0.000 2.345 38 Q HA 0.777 5.117 4.340 0.000 0.000 0.176 38 Q C 0.276 176.279 176.000 0.004 0.000 0.723 38 Q CA -0.128 55.680 55.803 0.008 0.000 0.743 38 Q CB 0.873 29.616 28.738 0.008 0.000 1.260 38 Q HN 0.097 nan 8.270 nan 0.000 0.535 39 K N -0.797 119.604 120.400 0.002 0.000 2.842 39 K HA 0.112 4.432 4.320 0.000 0.000 0.291 39 K C -1.256 175.341 176.600 -0.006 0.000 1.089 39 K CA 0.474 56.760 56.287 -0.002 0.000 0.883 39 K CB 1.411 33.909 32.500 -0.003 0.000 1.423 39 K HN 0.456 nan 8.250 nan 0.000 0.368 40 S N 0.905 116.600 115.700 -0.008 0.000 3.696 40 S HA -0.136 4.334 4.470 0.000 0.000 0.302 40 S C -0.879 173.713 174.600 -0.013 0.000 1.182 40 S CA 1.214 59.406 58.200 -0.013 0.000 0.857 40 S CB -0.520 62.670 63.200 -0.017 0.000 0.960 40 S HN 0.406 nan 8.310 nan 0.000 0.559 41 R N 0.816 121.311 120.500 -0.008 0.000 2.718 41 R HA 0.489 4.829 4.340 0.000 0.000 0.266 41 R C 0.289 176.588 176.300 -0.002 0.000 1.776 41 R CA 0.218 56.314 56.100 -0.007 0.000 1.567 41 R CB 0.053 30.352 30.300 -0.002 0.000 1.336 41 R HN 0.386 nan 8.270 nan 0.000 0.619 42 S N -2.009 113.689 115.700 -0.004 0.000 2.583 42 S HA 0.250 4.720 4.470 0.000 0.000 0.264 42 S C 0.911 175.510 174.600 -0.002 0.000 1.008 42 S CA 0.188 58.388 58.200 -0.001 0.000 1.435 42 S CB 1.352 64.551 63.200 -0.002 0.000 1.236 42 S HN 0.521 nan 8.310 nan 0.000 0.669 43 G N 0.300 109.098 108.800 -0.004 0.000 4.726 43 G HA2 0.512 4.472 3.960 0.000 0.000 0.222 43 G HA3 0.512 4.472 3.960 0.000 0.000 0.222 43 G C 0.240 175.136 174.900 -0.005 0.000 0.744 43 G CA 0.381 45.478 45.100 -0.003 0.000 1.166 43 G HN 1.457 nan 8.290 nan 0.000 0.755 44 G N -0.664 108.131 108.800 -0.008 0.000 2.653 44 G HA2 0.401 4.361 3.960 0.000 0.000 0.656 44 G HA3 0.401 4.361 3.960 0.000 0.000 0.656 44 G C -0.789 174.103 174.900 -0.014 0.000 1.419 44 G CA -0.074 45.021 45.100 -0.009 0.000 0.862 44 G HN 1.049 nan 8.290 nan 0.000 0.639 45 L N 0.894 122.110 121.223 -0.013 0.000 2.994 45 L HA 0.917 5.257 4.340 0.000 0.000 0.198 45 L C 1.889 178.748 176.870 -0.018 0.000 1.530 45 L CA -0.172 54.657 54.840 -0.018 0.000 1.565 45 L CB 0.624 42.675 42.059 -0.013 0.000 2.470 45 L HN 0.625 nan 8.230 nan 0.000 0.564 46 K N -1.325 119.064 120.400 -0.018 0.000 2.190 46 K HA 0.134 4.454 4.320 0.000 0.000 0.202 46 K C 0.725 177.387 176.600 0.104 0.000 1.045 46 K CA 1.351 57.618 56.287 -0.033 0.000 0.976 46 K CB 0.128 32.541 32.500 -0.145 0.000 0.849 46 K HN 0.685 nan 8.250 nan 0.000 0.468 47 D N -2.298 118.182 120.400 0.133 0.000 2.614 47 D HA 0.129 4.769 4.640 0.000 0.000 0.129 47 D C -1.238 175.114 176.300 0.087 0.000 1.441 47 D CA 0.002 54.110 54.000 0.179 0.000 1.519 47 D CB -0.221 40.779 40.800 0.333 0.000 1.929 47 D HN -0.062 nan 8.370 nan 0.000 0.204 48 P HA 0.350 nan 4.420 nan 0.000 0.204 48 P C 0.570 177.919 177.300 0.082 0.000 1.144 48 P CA 0.313 63.473 63.100 0.100 0.000 0.901 48 P CB 0.993 32.727 31.700 0.057 0.000 0.746 49 R N -0.894 119.628 120.500 0.037 0.000 3.736 49 R HA -0.333 4.007 4.340 0.000 0.000 0.347 49 R C 2.123 178.422 176.300 -0.000 0.000 0.518 49 R CA 2.710 58.814 56.100 0.007 0.000 1.088 49 R CB -1.607 28.683 30.300 -0.016 0.000 0.808 49 R HN 0.304 nan 8.270 nan 0.000 0.532 50 R N 0.347 120.821 120.500 -0.044 0.000 2.100 50 R HA 0.105 4.445 4.340 0.000 0.000 0.220 50 R C 1.062 177.348 176.300 -0.024 0.000 1.091 50 R CA 0.761 56.804 56.100 -0.095 0.000 0.986 50 R CB -0.227 29.927 30.300 -0.245 0.000 0.888 50 R HN 0.058 nan 8.270 nan 0.000 0.444 51 F N 2.363 122.310 119.950 -0.005 0.000 2.266 51 F HA 0.132 4.659 4.527 0.000 0.000 0.287 51 F C 0.963 176.760 175.800 -0.005 0.000 1.255 51 F CA -0.609 57.388 58.000 -0.005 0.000 1.201 51 F CB 0.054 39.050 39.000 -0.006 0.000 1.450 51 F HN 0.032 nan 8.300 nan 0.000 0.510 52 E N -0.197 120.179 120.200 0.294 0.000 9.034 52 E HA -0.187 4.163 4.350 0.000 0.000 0.296 52 E C 0.842 177.479 176.600 0.061 0.000 1.431 52 E CA 1.593 58.041 56.400 0.081 0.000 2.492 52 E CB -1.057 28.640 29.700 -0.006 0.000 1.149 52 E HN 0.901 nan 8.360 nan 0.000 0.396 53 G N -1.324 107.487 108.800 0.019 0.000 2.905 53 G HA2 0.096 4.056 3.960 0.000 0.000 0.196 53 G HA3 0.096 4.056 3.960 0.000 0.000 0.196 53 G C 0.895 175.796 174.900 0.002 0.000 1.044 53 G CA 0.612 45.720 45.100 0.014 0.000 0.778 53 G HN 1.656 nan 8.290 nan 0.000 0.474 54 G N -0.112 108.690 108.800 0.004 0.000 2.163 54 G HA2 -0.083 3.877 3.960 0.000 0.000 0.213 54 G HA3 -0.083 3.877 3.960 0.000 0.000 0.213 54 G C 0.339 175.246 174.900 0.012 0.000 0.991 54 G CA 1.309 46.405 45.100 -0.006 0.000 0.653 54 G HN 1.069 nan 8.290 nan 0.000 0.518 55 R N 0.145 120.660 120.500 0.025 0.000 2.867 55 R HA 0.639 4.979 4.340 0.000 0.000 0.227 55 R C 0.308 176.632 176.300 0.039 0.000 1.372 55 R CA 0.059 56.175 56.100 0.027 0.000 1.083 55 R CB 0.370 30.684 30.300 0.022 0.000 1.596 55 R HN 0.072 nan 8.270 nan 0.000 0.522 56 S N 1.701 117.420 115.700 0.032 0.000 4.053 56 S HA -0.006 4.464 4.470 0.000 0.000 0.184 56 S C 0.763 175.384 174.600 0.036 0.000 1.324 56 S CA 0.541 58.761 58.200 0.033 0.000 0.956 56 S CB -0.916 62.297 63.200 0.022 0.000 1.503 56 S HN 0.784 nan 8.310 nan 0.000 0.440 57 T N 0.302 114.889 114.554 0.054 0.000 9.723 57 T HA -0.386 3.964 4.350 0.000 0.000 0.319 57 T C 0.958 175.675 174.700 0.028 0.000 1.568 57 T CA 2.420 64.551 62.100 0.052 0.000 1.898 57 T CB -1.248 67.642 68.868 0.036 0.000 2.243 57 T HN 0.547 nan 8.240 nan 0.000 0.682 58 T N 0.036 114.599 114.554 0.015 0.000 5.322 58 T HA 0.193 4.543 4.350 0.000 0.000 0.327 58 T C 0.394 175.094 174.700 0.000 0.000 0.937 58 T CA 0.304 62.408 62.100 0.008 0.000 0.416 58 T CB -0.758 68.112 68.868 0.004 0.000 0.555 58 T HN 0.698 nan 8.240 nan 0.000 0.298 59 L N 2.238 123.462 121.223 0.001 0.000 2.672 59 L HA 0.408 4.748 4.340 0.000 0.000 0.236 59 L C 1.438 178.307 176.870 -0.001 0.000 1.186 59 L CA 0.061 54.897 54.840 -0.006 0.000 0.977 59 L CB -0.333 41.721 42.059 -0.010 0.000 1.203 59 L HN 0.338 nan 8.230 nan 0.000 0.448 60 M N -0.611 118.990 119.600 0.003 0.000 2.505 60 M HA 0.241 4.721 4.480 0.000 0.000 0.230 60 M C -0.223 176.078 176.300 0.001 0.000 1.153 60 M CA -0.129 55.173 55.300 0.003 0.000 0.997 60 M CB -0.468 32.135 32.600 0.006 0.000 1.606 60 M HN 0.177 nan 8.290 nan 0.000 0.481 61 R N 2.818 123.317 120.500 -0.002 0.000 2.202 61 R HA 0.540 4.881 4.340 0.000 0.000 0.334 61 R C -0.007 176.290 176.300 -0.004 0.000 1.036 61 R CA -0.505 55.593 56.100 -0.003 0.000 0.878 61 R CB -0.194 30.103 30.300 -0.005 0.000 1.067 61 R HN 0.411 nan 8.270 nan 0.000 0.457 62 L N 1.000 122.222 121.223 -0.003 0.000 2.514 62 L HA 0.344 4.684 4.340 0.000 0.000 0.280 62 L C -1.649 175.218 176.870 -0.004 0.000 1.223 62 L CA -1.453 53.385 54.840 -0.003 0.000 0.864 62 L CB -0.172 41.886 42.059 -0.002 0.000 1.118 62 L HN 0.539 nan 8.230 nan 0.000 0.494 63 P HA 0.150 nan 4.420 nan 0.000 0.262 63 P C -0.184 177.113 177.300 -0.005 0.000 1.620 63 P CA -0.472 62.624 63.100 -0.006 0.000 1.089 63 P CB 1.245 32.940 31.700 -0.007 0.000 1.601 64 K N 3.189 123.587 120.400 -0.004 0.000 2.486 64 K HA -0.020 4.300 4.320 0.000 0.000 0.194 64 K C 0.895 177.493 176.600 -0.003 0.000 1.033 64 K CA 0.052 56.338 56.287 -0.003 0.000 1.004 64 K CB 0.122 32.621 32.500 -0.002 0.000 0.798 64 K HN 0.251 nan 8.250 nan 0.000 0.495 65 R N 1.512 122.010 120.500 -0.004 0.000 4.980 65 R HA 0.044 4.384 4.340 0.000 0.000 0.190 65 R C 0.001 176.299 176.300 -0.004 0.000 2.095 65 R CA -0.075 56.022 56.100 -0.004 0.000 1.717 65 R CB -0.712 29.585 30.300 -0.006 0.000 1.337 65 R HN 0.163 nan 8.270 nan 0.000 0.820 66 G N 1.118 109.916 108.800 -0.003 0.000 2.559 66 G HA2 0.105 4.065 3.960 0.000 0.000 0.235 66 G HA3 0.105 4.065 3.960 0.000 0.000 0.235 66 G C -0.016 174.882 174.900 -0.004 0.000 1.266 66 G CA -0.097 45.001 45.100 -0.003 0.000 0.847 66 G HN 0.684 nan 8.290 nan 0.000 0.583 67 M N 0.394 119.992 119.600 -0.004 0.000 4.041 67 M HA -0.150 4.330 4.480 0.000 0.000 0.157 67 M C -0.492 175.804 176.300 -0.007 0.000 1.531 67 M CA 0.435 55.732 55.300 -0.005 0.000 1.095 67 M CB -0.845 31.753 32.600 -0.004 0.000 1.346 67 M HN 0.667 nan 8.290 nan 0.000 0.198 68 Q N 3.703 123.498 119.800 -0.008 0.000 2.458 68 Q HA 0.524 4.864 4.340 0.000 0.000 0.332 68 Q C 0.129 176.122 176.000 -0.011 0.000 0.825 68 Q CA -0.059 55.738 55.803 -0.009 0.000 1.076 68 Q CB 1.641 30.373 28.738 -0.010 0.000 1.394 68 Q HN 1.333 nan 8.270 nan 0.000 0.393 69 G N 1.073 109.867 108.800 -0.011 0.000 2.981 69 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 69 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 69 G C -0.467 174.427 174.900 -0.011 0.000 1.068 69 G CA -0.648 44.445 45.100 -0.012 0.000 0.806 69 G HN 0.183 nan 8.290 nan 0.000 0.568 70 Q N -0.331 119.462 119.800 -0.011 0.000 2.442 70 Q HA 0.649 4.989 4.340 0.000 0.000 0.175 70 Q C 1.968 177.961 176.000 -0.011 0.000 1.096 70 Q CA 0.487 56.284 55.803 -0.010 0.000 1.009 70 Q CB 0.361 29.093 28.738 -0.010 0.000 2.678 70 Q HN 1.196 nan 8.270 nan 0.000 0.509 71 V N -0.167 119.741 119.914 -0.010 0.000 2.949 71 V HA 0.056 4.176 4.120 0.000 0.000 0.245 71 V C -1.270 174.816 176.094 -0.012 0.000 1.086 71 V CA 0.271 62.565 62.300 -0.011 0.000 1.097 71 V CB -0.894 30.923 31.823 -0.009 0.000 0.762 71 V HN 0.661 nan 8.190 nan 0.000 0.470 72 P HA 0.167 nan 4.420 nan 0.000 0.219 72 P C 0.720 178.009 177.300 -0.017 0.000 1.146 72 P CA 1.633 64.725 63.100 -0.015 0.000 0.808 72 P CB -0.182 31.509 31.700 -0.015 0.000 0.779 73 G N -1.128 107.661 108.800 -0.018 0.000 2.250 73 G HA2 -0.093 3.867 3.960 0.000 0.000 0.252 73 G HA3 -0.093 3.867 3.960 0.000 0.000 0.252 73 G C -1.521 173.365 174.900 -0.023 0.000 1.325 73 G CA -0.626 44.462 45.100 -0.020 0.000 1.091 73 G HN 0.251 nan 8.290 nan 0.000 0.476 74 E N -0.204 119.980 120.200 -0.027 0.000 2.283 74 E HA 0.493 4.843 4.350 0.000 0.000 0.278 74 E C -0.373 176.206 176.600 -0.035 0.000 1.027 74 E CA -0.756 55.626 56.400 -0.030 0.000 0.843 74 E CB 0.694 30.374 29.700 -0.034 0.000 1.062 74 E HN 0.306 nan 8.360 nan 0.000 0.401 75 I N 4.339 124.889 120.570 -0.034 0.000 2.452 75 I HA 0.040 4.210 4.170 0.000 0.000 0.287 75 I C 0.344 176.430 176.117 -0.052 0.000 1.079 75 I CA 0.155 61.432 61.300 -0.037 0.000 1.387 75 I CB 0.521 38.504 38.000 -0.029 0.000 1.404 75 I HN 0.374 nan 8.210 nan 0.000 0.522 76 K N 7.774 128.137 120.400 -0.062 0.000 2.379 76 K HA 0.422 4.742 4.320 0.000 0.000 0.284 76 K C -0.060 176.485 176.600 -0.092 0.000 1.044 76 K CA -0.075 56.159 56.287 -0.089 0.000 0.974 76 K CB 0.404 32.847 32.500 -0.095 0.000 0.962 76 K HN 0.730 nan 8.250 nan 0.000 0.474 77 R N 2.967 123.397 120.500 -0.116 0.000 2.781 77 R HA 0.566 4.906 4.340 0.000 0.000 0.268 77 R C -2.582 173.626 176.300 -0.154 0.000 1.047 77 R CA -1.624 54.412 56.100 -0.105 0.000 0.925 77 R CB 0.231 30.490 30.300 -0.068 0.000 1.246 77 R HN 0.394 nan 8.270 nan 0.000 0.456 78 P HA 0.195 nan 4.420 nan 0.000 0.281 78 P C -1.062 176.080 177.300 -0.263 0.000 1.286 78 P CA -0.394 62.631 63.100 -0.125 0.000 0.772 78 P CB 0.899 32.534 31.700 -0.108 0.000 0.862 79 R N 2.384 122.766 120.500 -0.196 0.000 2.541 79 R HA 0.583 4.923 4.340 0.000 0.000 0.263 79 R C -0.437 175.638 176.300 -0.375 0.000 1.112 79 R CA -0.534 55.447 56.100 -0.199 0.000 1.170 79 R CB 0.322 30.575 30.300 -0.079 0.000 1.167 79 R HN 0.235 nan 8.270 nan 0.000 0.582 80 Y N -1.745 118.583 120.300 0.047 0.000 3.013 80 Y HA 0.386 4.936 4.550 0.000 0.000 0.310 80 Y C -0.779 175.140 175.900 0.031 0.000 1.450 80 Y CA -0.895 57.220 58.100 0.025 0.000 1.091 80 Y CB 1.685 40.147 38.460 0.004 0.000 1.373 80 Y HN 0.665 nan 8.280 nan 0.000 0.590 81 Q N 0.103 120.068 119.800 0.274 0.000 2.743 81 Q HA 0.409 4.749 4.340 0.000 0.000 0.219 81 Q C -0.911 175.151 176.000 0.103 0.000 0.779 81 Q CA -0.016 55.875 55.803 0.146 0.000 1.089 81 Q CB 0.445 29.255 28.738 0.122 0.000 1.603 81 Q HN 0.891 nan 8.270 nan 0.000 0.511 82 G N 0.840 109.680 108.800 0.068 0.000 2.699 82 G HA2 0.466 4.426 3.960 0.000 0.000 0.246 82 G HA3 0.466 4.426 3.960 0.000 0.000 0.246 82 G C -0.861 174.068 174.900 0.048 0.000 1.219 82 G CA 0.275 45.396 45.100 0.036 0.000 0.866 82 G HN 1.080 nan 8.290 nan 0.000 0.572 83 V N 0.943 120.885 119.914 0.046 0.000 2.766 83 V HA 0.249 4.369 4.120 0.000 0.000 0.286 83 V C -0.648 175.483 176.094 0.063 0.000 1.237 83 V CA -0.987 61.350 62.300 0.061 0.000 0.934 83 V CB 0.879 32.749 31.823 0.078 0.000 1.068 83 V HN 0.891 nan 8.190 nan 0.000 0.451 84 N N 5.754 124.488 118.700 0.056 0.000 2.497 84 N HA 0.299 5.039 4.740 0.000 0.000 0.271 84 N C 1.409 176.951 175.510 0.054 0.000 1.142 84 N CA -0.060 53.020 53.050 0.049 0.000 0.965 84 N CB 1.443 39.953 38.487 0.038 0.000 1.077 84 N HN 0.817 nan 8.380 nan 0.000 0.462 85 L N 1.359 122.609 121.223 0.045 0.000 2.551 85 L HA -0.120 4.220 4.340 0.000 0.000 0.230 85 L C 2.129 179.011 176.870 0.020 0.000 1.163 85 L CA 1.053 55.910 54.840 0.027 0.000 0.826 85 L CB -0.466 41.597 42.059 0.007 0.000 0.943 85 L HN 0.575 nan 8.230 nan 0.000 0.452 86 K N 1.208 121.626 120.400 0.029 0.000 1.965 86 K HA -0.196 4.124 4.320 0.000 0.000 0.214 86 K C 1.567 178.194 176.600 0.044 0.000 1.046 86 K CA 2.108 58.412 56.287 0.028 0.000 0.944 86 K CB -0.128 32.389 32.500 0.028 0.000 0.726 86 K HN 0.327 nan 8.250 nan 0.000 0.441 87 D N 0.755 121.192 120.400 0.062 0.000 2.312 87 D HA -0.109 4.531 4.640 0.000 0.000 0.211 87 D C 1.818 178.208 176.300 0.150 0.000 0.964 87 D CA 0.472 54.526 54.000 0.089 0.000 0.877 87 D CB 0.090 40.939 40.800 0.082 0.000 0.924 87 D HN 0.186 nan 8.370 nan 0.000 0.515 88 L N 1.021 122.319 121.223 0.126 0.000 2.217 88 L HA 0.067 4.407 4.340 0.000 0.000 0.211 88 L C 1.745 178.603 176.870 -0.019 0.000 1.107 88 L CA 0.877 55.799 54.840 0.136 0.000 0.783 88 L CB -0.432 41.660 42.059 0.054 0.000 0.919 88 L HN -0.132 nan 8.230 nan 0.000 0.442 89 A N -0.214 122.601 122.820 -0.009 0.000 2.176 89 A HA -0.040 4.280 4.320 0.000 0.000 0.214 89 A C 2.077 179.661 177.584 -0.000 0.000 1.327 89 A CA 0.497 52.505 52.037 -0.048 0.000 1.015 89 A CB -0.892 18.094 19.000 -0.023 0.000 0.818 89 A HN 0.536 nan 8.150 nan 0.000 0.500 90 R N -0.183 120.373 120.500 0.093 0.000 1.950 90 R HA 0.188 4.528 4.340 0.000 0.000 0.197 90 R C 0.486 176.907 176.300 0.202 0.000 1.471 90 R CA 0.342 56.562 56.100 0.200 0.000 1.156 90 R CB -0.396 30.106 30.300 0.338 0.000 0.905 90 R HN 0.455 nan 8.270 nan 0.000 0.489 91 F N 1.754 121.708 119.950 0.006 0.000 2.545 91 F HA 0.315 4.842 4.527 0.000 0.000 0.348 91 F C -0.098 175.704 175.800 0.004 0.000 1.163 91 F CA -0.892 57.111 58.000 0.005 0.000 1.331 91 F CB 0.011 39.015 39.000 0.006 0.000 1.138 91 F HN 0.274 nan 8.300 nan 0.000 0.602 92 E N -0.043 120.156 120.200 -0.002 0.000 2.339 92 E HA 0.637 4.987 4.350 0.000 0.000 0.262 92 E C 0.289 176.858 176.600 -0.052 0.000 0.934 92 E CA -0.304 56.035 56.400 -0.101 0.000 0.802 92 E CB 1.916 31.585 29.700 -0.051 0.000 1.275 92 E HN 1.010 nan 8.360 nan 0.000 0.427 93 G N 1.715 110.472 108.800 -0.072 0.000 2.680 93 G HA2 -0.180 3.780 3.960 0.000 0.000 0.222 93 G HA3 -0.180 3.780 3.960 0.000 0.000 0.222 93 G C -0.746 174.122 174.900 -0.053 0.000 1.460 93 G CA 0.038 45.117 45.100 -0.036 0.000 1.275 93 G HN 0.595 nan 8.290 nan 0.000 0.506 94 E N 0.171 120.353 120.200 -0.030 0.000 2.260 94 E HA 0.513 4.863 4.350 0.000 0.000 0.266 94 E C -0.384 176.216 176.600 0.001 0.000 0.887 94 E CA -0.607 55.777 56.400 -0.027 0.000 0.777 94 E CB 2.063 31.760 29.700 -0.006 0.000 1.205 94 E HN 1.075 nan 8.360 nan 0.000 0.414 95 V N 1.673 121.572 119.914 -0.025 0.000 2.509 95 V HA 0.806 4.926 4.120 0.000 0.000 0.284 95 V C -0.130 176.006 176.094 0.069 0.000 1.047 95 V CA -0.065 62.264 62.300 0.049 0.000 0.952 95 V CB 0.925 32.731 31.823 -0.029 0.000 0.988 95 V HN 0.745 nan 8.190 nan 0.000 0.469 96 T N 2.082 116.695 114.554 0.098 0.000 2.894 96 T HA 0.655 5.005 4.350 0.000 0.000 0.309 96 T C -3.239 171.488 174.700 0.045 0.000 1.208 96 T CA -1.971 60.156 62.100 0.045 0.000 1.016 96 T CB 1.921 70.803 68.868 0.024 0.000 1.192 96 T HN 0.534 nan 8.240 nan 0.000 0.491 97 P HA 0.286 nan 4.420 nan 0.000 0.267 97 P C 0.603 177.916 177.300 0.022 0.000 1.201 97 P CA 0.802 63.908 63.100 0.011 0.000 0.775 97 P CB 0.404 32.090 31.700 -0.024 0.000 0.854 98 E N 0.995 121.213 120.200 0.029 0.000 4.252 98 E HA -0.232 4.118 4.350 0.000 0.000 0.153 98 E C 0.907 177.519 176.600 0.020 0.000 0.999 98 E CA 1.484 57.897 56.400 0.023 0.000 2.672 98 E CB -2.069 27.643 29.700 0.020 0.000 1.576 98 E HN 0.253 nan 8.360 nan 0.000 0.598 99 L N 1.084 122.329 121.223 0.037 0.000 2.046 99 L HA 0.028 4.369 4.340 0.000 0.000 0.208 99 L C 2.094 178.965 176.870 0.001 0.000 1.077 99 L CA 2.356 57.221 54.840 0.041 0.000 0.747 99 L CB -0.548 41.583 42.059 0.121 0.000 0.896 99 L HN 0.457 nan 8.230 nan 0.000 0.432 100 L N -0.443 120.807 121.223 0.046 0.000 2.131 100 L HA -0.051 4.289 4.340 0.000 0.000 0.206 100 L C 2.835 179.703 176.870 -0.003 0.000 1.087 100 L CA 1.647 56.503 54.840 0.027 0.000 0.767 100 L CB -1.562 40.560 42.059 0.106 0.000 0.917 100 L HN 0.457 nan 8.230 nan 0.000 0.441 101 V N -1.026 118.896 119.914 0.014 0.000 2.392 101 V HA -0.228 3.892 4.120 0.000 0.000 0.249 101 V C 2.365 178.453 176.094 -0.010 0.000 1.059 101 V CA 1.802 64.109 62.300 0.012 0.000 1.051 101 V CB -0.842 30.995 31.823 0.024 0.000 0.658 101 V HN 0.430 nan 8.190 nan 0.000 0.455 102 R N -0.049 120.436 120.500 -0.025 0.000 2.334 102 R HA 0.413 4.753 4.340 0.000 0.000 0.220 102 R C 1.400 177.652 176.300 -0.080 0.000 0.917 102 R CA 0.696 56.772 56.100 -0.040 0.000 1.073 102 R CB 0.141 30.422 30.300 -0.032 0.000 1.056 102 R HN 0.675 nan 8.270 nan 0.000 0.506 103 A N -0.923 121.831 122.820 -0.110 0.000 2.113 103 A HA 0.432 4.752 4.320 0.000 0.000 0.211 103 A C 1.420 178.917 177.584 -0.145 0.000 2.359 103 A CA 0.427 52.344 52.037 -0.199 0.000 1.274 103 A CB -0.610 18.154 19.000 -0.394 0.000 1.160 103 A HN 0.334 nan 8.150 nan 0.000 0.585 104 G N -0.450 108.281 108.800 -0.115 0.000 2.598 104 G HA2 0.442 4.402 3.960 0.000 0.000 0.225 104 G HA3 0.442 4.402 3.960 0.000 0.000 0.225 104 G C 0.509 175.407 174.900 -0.004 0.000 1.631 104 G CA 0.242 45.316 45.100 -0.044 0.000 0.821 104 G HN 0.289 nan 8.290 nan 0.000 0.610 105 L N -0.757 120.481 121.223 0.026 0.000 2.985 105 L HA 0.644 4.984 4.340 0.000 0.000 0.201 105 L C 1.268 178.162 176.870 0.039 0.000 1.291 105 L CA -0.270 54.593 54.840 0.038 0.000 1.141 105 L CB 0.010 42.102 42.059 0.056 0.000 2.131 105 L HN 0.302 nan 8.230 nan 0.000 0.538 106 L N -1.915 119.339 121.223 0.052 0.000 4.155 106 L HA -0.353 3.987 4.340 0.000 0.000 0.053 106 L C 0.249 177.148 176.870 0.049 0.000 4.015 106 L CA 2.064 56.940 54.840 0.059 0.000 0.957 106 L CB -1.599 40.498 42.059 0.062 0.000 3.356 106 L HN 0.897 nan 8.230 nan 0.000 0.924 107 K N 0.119 120.543 120.400 0.039 0.000 5.617 107 K HA -0.275 4.045 4.320 0.000 0.000 0.401 107 K C 0.265 176.890 176.600 0.042 0.000 0.978 107 K CA 1.013 57.318 56.287 0.031 0.000 1.200 107 K CB -1.302 31.210 32.500 0.020 0.000 1.863 107 K HN 0.572 nan 8.250 nan 0.000 0.382 108 K N -0.429 120.003 120.400 0.052 0.000 3.281 108 K HA -0.230 4.090 4.320 0.000 0.000 0.308 108 K C 1.276 177.932 176.600 0.093 0.000 1.218 108 K CA 1.753 58.083 56.287 0.071 0.000 0.923 108 K CB -1.817 30.711 32.500 0.047 0.000 1.222 108 K HN 0.894 nan 8.250 nan 0.000 0.440 109 G N -0.510 108.340 108.800 0.085 0.000 3.028 109 G HA2 -0.012 3.948 3.960 0.000 0.000 0.205 109 G HA3 -0.012 3.948 3.960 0.000 0.000 0.205 109 G C 0.413 175.407 174.900 0.157 0.000 1.182 109 G CA 0.528 45.685 45.100 0.094 0.000 0.860 109 G HN 0.375 nan 8.290 nan 0.000 0.507 110 Y N -0.825 119.462 120.300 -0.022 0.000 2.896 110 Y HA -0.358 4.192 4.550 0.000 0.000 0.466 110 Y C 1.255 177.128 175.900 -0.045 0.000 1.196 110 Y CA 1.064 59.130 58.100 -0.056 0.000 2.514 110 Y CB -0.906 37.483 38.460 -0.119 0.000 1.231 110 Y HN 0.378 nan 8.280 nan 0.000 0.632 111 R N 0.722 120.984 120.500 -0.398 0.000 2.709 111 R HA 0.286 4.626 4.340 0.000 0.000 0.272 111 R C -0.579 175.783 176.300 0.103 0.000 0.977 111 R CA 1.089 56.938 56.100 -0.418 0.000 1.105 111 R CB -0.267 29.694 30.300 -0.564 0.000 0.956 111 R HN 0.538 nan 8.270 nan 0.000 0.437 112 L N 1.892 123.346 121.223 0.385 0.000 2.516 112 L HA 0.415 4.755 4.340 0.000 0.000 0.267 112 L C -1.481 175.476 176.870 0.144 0.000 0.957 112 L CA -0.513 54.490 54.840 0.272 0.000 0.860 112 L CB 1.682 43.852 42.059 0.186 0.000 1.265 112 L HN 0.697 nan 8.230 nan 0.000 0.403 113 K N 5.645 126.061 120.400 0.028 0.000 2.450 113 K HA 0.502 4.822 4.320 0.000 0.000 0.257 113 K C -0.977 175.569 176.600 -0.089 0.000 0.953 113 K CA -0.697 55.493 56.287 -0.162 0.000 0.844 113 K CB 1.869 34.176 32.500 -0.323 0.000 1.103 113 K HN 0.624 nan 8.250 nan 0.000 0.429 114 I N 5.989 126.505 120.570 -0.091 0.000 2.353 114 I HA 0.431 4.601 4.170 0.000 0.000 0.293 114 I C -1.084 175.118 176.117 0.142 0.000 0.992 114 I CA -0.138 61.217 61.300 0.092 0.000 1.268 114 I CB 0.745 38.891 38.000 0.242 0.000 1.387 114 I HN 0.748 nan 8.210 nan 0.000 0.478 115 L N 4.571 125.849 121.223 0.091 0.000 2.461 115 L HA 1.154 5.494 4.340 0.000 0.000 0.242 115 L C -0.018 176.884 176.870 0.054 0.000 1.143 115 L CA -0.672 54.211 54.840 0.070 0.000 0.984 115 L CB 1.129 43.206 42.059 0.029 0.000 1.573 115 L HN 1.081 nan 8.230 nan 0.000 0.404 116 G N -0.447 108.374 108.800 0.035 0.000 2.357 116 G HA2 0.152 4.112 3.960 0.000 0.000 0.643 116 G HA3 0.152 4.112 3.960 0.000 0.000 0.643 116 G C -1.651 173.259 174.900 0.018 0.000 1.358 116 G CA -0.473 44.644 45.100 0.027 0.000 0.986 116 G HN 0.877 nan 8.290 nan 0.000 0.620 117 E N -0.860 119.349 120.200 0.015 0.000 2.285 117 E HA 0.685 5.035 4.350 0.000 0.000 0.254 117 E C 0.398 177.003 176.600 0.009 0.000 1.011 117 E CA -0.338 56.067 56.400 0.009 0.000 0.873 117 E CB 1.613 31.319 29.700 0.009 0.000 1.229 117 E HN 2.272 nan 8.360 nan 0.000 0.422 118 G N 1.707 110.509 108.800 0.004 0.000 3.285 118 G HA2 -0.163 3.797 3.960 0.000 0.000 0.685 118 G HA3 -0.163 3.797 3.960 0.000 0.000 0.685 118 G C -0.487 174.410 174.900 -0.004 0.000 0.938 118 G CA -0.699 44.403 45.100 0.003 0.000 0.778 118 G HN 0.317 nan 8.290 nan 0.000 0.515 119 E N -0.029 120.166 120.200 -0.008 0.000 2.598 119 E HA 0.321 4.671 4.350 0.000 0.000 0.273 119 E C 0.980 177.566 176.600 -0.023 0.000 1.029 119 E CA 1.074 57.465 56.400 -0.016 0.000 0.985 119 E CB 0.332 30.023 29.700 -0.016 0.000 0.988 119 E HN 1.515 nan 8.360 nan 0.000 0.460 120 A N 2.694 125.494 122.820 -0.034 0.000 2.306 120 A HA 0.441 4.761 4.320 0.000 0.000 0.330 120 A C -0.163 177.389 177.584 -0.054 0.000 1.146 120 A CA -0.678 51.330 52.037 -0.048 0.000 0.827 120 A CB 0.716 19.680 19.000 -0.060 0.000 1.178 120 A HN 0.426 nan 8.150 nan 0.000 0.490 121 K N 1.864 122.224 120.400 -0.068 0.000 2.183 121 K HA 0.449 4.769 4.320 0.000 0.000 0.274 121 K C -2.764 173.789 176.600 -0.078 0.000 1.009 121 K CA -1.638 54.607 56.287 -0.070 0.000 0.888 121 K CB 1.019 33.469 32.500 -0.083 0.000 1.078 121 K HN 0.367 nan 8.250 nan 0.000 0.459 122 P HA 0.023 nan 4.420 nan 0.000 0.264 122 P C -1.128 176.127 177.300 -0.074 0.000 1.193 122 P CA 0.158 63.218 63.100 -0.067 0.000 0.763 122 P CB 0.275 31.944 31.700 -0.052 0.000 0.810 123 L N -0.880 120.295 121.223 -0.080 0.000 3.196 123 L HA 0.398 4.738 4.340 0.000 0.000 0.224 123 L C -1.499 175.322 176.870 -0.081 0.000 0.998 123 L CA -1.322 53.471 54.840 -0.079 0.000 1.067 123 L CB 0.588 42.589 42.059 -0.097 0.000 1.467 123 L HN -0.112 nan 8.230 nan 0.000 0.412 124 K N 1.389 121.751 120.400 -0.064 0.000 2.276 124 K HA 0.640 4.960 4.320 0.000 0.000 0.283 124 K C -0.738 175.836 176.600 -0.043 0.000 1.044 124 K CA -0.392 55.863 56.287 -0.053 0.000 0.944 124 K CB 2.056 34.536 32.500 -0.033 0.000 1.012 124 K HN 0.619 nan 8.250 nan 0.000 0.472 125 V N 4.015 123.913 119.914 -0.027 0.000 2.409 125 V HA 0.218 4.338 4.120 0.000 0.000 0.290 125 V C -0.888 175.282 176.094 0.127 0.000 1.017 125 V CA -0.814 61.506 62.300 0.032 0.000 0.841 125 V CB 1.633 33.477 31.823 0.035 0.000 1.003 125 V HN 0.402 nan 8.190 nan 0.000 0.426 126 V N 7.526 127.489 119.914 0.081 0.000 2.389 126 V HA 0.802 4.922 4.120 0.000 0.000 0.264 126 V C 0.710 176.804 176.094 -0.001 0.000 1.049 126 V CA 0.695 63.028 62.300 0.056 0.000 0.932 126 V CB 0.314 32.134 31.823 -0.006 0.000 1.011 126 V HN 1.138 nan 8.190 nan 0.000 0.475 127 A N 3.437 126.241 122.820 -0.028 0.000 2.530 127 A HA 0.694 5.014 4.320 0.000 0.000 0.288 127 A C 0.445 177.744 177.584 -0.476 0.000 1.172 127 A CA -0.502 51.346 52.037 -0.316 0.000 0.733 127 A CB 1.115 19.853 19.000 -0.437 0.000 1.320 127 A HN 0.713 nan 8.150 nan 0.000 0.419 128 H N -0.395 118.495 119.070 -0.300 0.000 2.465 128 H HA 0.461 5.017 4.556 0.000 0.000 0.289 128 H C 0.702 175.843 175.328 -0.311 0.000 1.022 128 H CA 1.555 57.480 56.048 -0.204 0.000 1.340 128 H CB 0.587 30.320 29.762 -0.049 0.000 1.437 128 H HN 0.908 nan 8.280 nan 0.000 0.539 129 A N 0.195 122.731 122.820 -0.474 0.000 2.599 129 A HA 0.508 4.828 4.320 0.000 0.000 0.294 129 A C -1.865 175.268 177.584 -0.751 0.000 1.055 129 A CA -0.635 51.094 52.037 -0.513 0.000 0.683 129 A CB 0.751 19.576 19.000 -0.292 0.000 1.278 129 A HN 0.024 nan 8.150 nan 0.000 0.412 130 F N 1.081 121.004 119.950 -0.044 0.000 2.540 130 F HA 0.606 5.133 4.527 0.000 0.000 0.317 130 F C 1.039 176.809 175.800 -0.051 0.000 1.104 130 F CA -0.274 57.700 58.000 -0.043 0.000 0.913 130 F CB 2.266 41.248 39.000 -0.031 0.000 1.170 130 F HN 0.684 nan 8.300 nan 0.000 0.450 131 S N 1.413 117.182 115.700 0.115 0.000 2.596 131 S HA 0.204 4.674 4.470 0.000 0.000 0.260 131 S C 1.036 175.673 174.600 0.062 0.000 1.336 131 S CA -0.618 57.610 58.200 0.048 0.000 0.993 131 S CB 0.942 64.156 63.200 0.023 0.000 0.923 131 S HN 0.746 nan 8.310 nan 0.000 0.567 132 K N 0.915 121.334 120.400 0.031 0.000 1.978 132 K HA -0.130 4.190 4.320 0.000 0.000 0.214 132 K C 2.622 179.233 176.600 0.018 0.000 1.049 132 K CA 1.594 57.896 56.287 0.024 0.000 0.939 132 K CB -0.761 31.747 32.500 0.012 0.000 0.721 132 K HN 0.607 nan 8.250 nan 0.000 0.441 133 S N 0.941 116.649 115.700 0.013 0.000 2.392 133 S HA -0.178 4.292 4.470 0.000 0.000 0.225 133 S C 1.045 175.648 174.600 0.005 0.000 1.041 133 S CA 1.361 59.565 58.200 0.006 0.000 1.100 133 S CB -0.375 62.829 63.200 0.007 0.000 1.029 133 S HN 0.367 nan 8.310 nan 0.000 0.424 134 A N 1.938 124.770 122.820 0.020 0.000 2.906 134 A HA 0.543 4.863 4.320 0.000 0.000 0.289 134 A C 0.547 178.139 177.584 0.013 0.000 1.675 134 A CA 0.049 52.098 52.037 0.020 0.000 1.372 134 A CB -0.487 18.541 19.000 0.048 0.000 1.091 134 A HN 0.775 nan 8.150 nan 0.000 0.579 135 L N 0.191 121.386 121.223 -0.048 0.000 3.583 135 L HA 0.030 4.370 4.340 0.000 0.000 0.402 135 L C 0.845 177.656 176.870 -0.098 0.000 0.981 135 L CA 0.806 55.572 54.840 -0.123 0.000 1.807 135 L CB -0.788 41.237 42.059 -0.056 0.000 2.565 135 L HN 0.504 nan 8.230 nan 0.000 0.547 136 E N 0.937 121.104 120.200 -0.055 0.000 2.122 136 E HA -0.006 4.344 4.350 0.000 0.000 0.190 136 E C 1.209 177.779 176.600 -0.050 0.000 0.977 136 E CA 0.602 56.975 56.400 -0.045 0.000 0.820 136 E CB 0.126 29.811 29.700 -0.026 0.000 0.770 136 E HN 0.433 nan 8.360 nan 0.000 0.462 137 K N 0.474 120.845 120.400 -0.047 0.000 2.555 137 K HA 0.014 4.334 4.320 0.000 0.000 0.193 137 K C 1.122 177.682 176.600 -0.067 0.000 1.032 137 K CA 0.133 56.392 56.287 -0.046 0.000 1.004 137 K CB 0.211 32.692 32.500 -0.031 0.000 0.804 137 K HN -0.046 nan 8.250 nan 0.000 0.496 138 L N -0.160 121.006 121.223 -0.095 0.000 2.966 138 L HA 0.118 4.458 4.340 0.000 0.000 0.262 138 L C 1.626 178.428 176.870 -0.114 0.000 1.165 138 L CA 0.461 55.225 54.840 -0.126 0.000 0.978 138 L CB 0.237 42.172 42.059 -0.206 0.000 1.337 138 L HN -0.138 nan 8.230 nan 0.000 0.563 139 K N 0.643 120.989 120.400 -0.089 0.000 2.057 139 K HA 0.011 4.331 4.320 0.000 0.000 0.207 139 K C 0.932 177.495 176.600 -0.062 0.000 1.049 139 K CA 1.132 57.375 56.287 -0.072 0.000 0.931 139 K CB 0.005 32.472 32.500 -0.055 0.000 0.714 139 K HN 0.316 nan 8.250 nan 0.000 0.440 140 A N 1.022 123.808 122.820 -0.056 0.000 2.990 140 A HA 0.493 4.813 4.320 0.000 0.000 0.282 140 A C -0.514 177.038 177.584 -0.053 0.000 1.688 140 A CA 0.341 52.349 52.037 -0.048 0.000 1.391 140 A CB -0.894 18.082 19.000 -0.039 0.000 1.112 140 A HN 0.488 nan 8.150 nan 0.000 0.588 141 A N 0.160 122.946 122.820 -0.057 0.000 2.189 141 A HA 0.456 4.776 4.320 0.000 0.000 0.563 141 A C 0.651 178.190 177.584 -0.076 0.000 0.534 141 A CA 0.621 52.622 52.037 -0.059 0.000 0.372 141 A CB -1.347 17.623 19.000 -0.050 0.000 3.240 141 A HN 2.887 nan 8.150 nan 0.000 0.455 142 G N -0.009 108.740 108.800 -0.084 0.000 2.322 142 G HA2 0.847 4.807 3.960 0.000 0.000 0.295 142 G HA3 0.847 4.807 3.960 0.000 0.000 0.295 142 G C -0.005 174.829 174.900 -0.111 0.000 1.369 142 G CA 0.554 45.590 45.100 -0.106 0.000 0.821 142 G HN 2.301 nan 8.290 nan 0.000 0.536 143 G N -1.397 107.328 108.800 -0.126 0.000 2.489 143 G HA2 0.606 4.566 3.960 0.000 0.000 0.327 143 G HA3 0.606 4.566 3.960 0.000 0.000 0.327 143 G C -0.558 174.240 174.900 -0.171 0.000 1.189 143 G CA -0.186 44.848 45.100 -0.110 0.000 0.962 143 G HN 0.617 nan 8.290 nan 0.000 0.486 144 E N 0.743 120.878 120.200 -0.109 0.000 3.896 144 E HA 0.277 4.628 4.350 0.000 0.000 0.217 144 E C -2.253 174.394 176.600 0.077 0.000 1.150 144 E CA -1.360 54.979 56.400 -0.102 0.000 1.338 144 E CB 0.746 30.396 29.700 -0.084 0.000 1.242 144 E HN 0.194 nan 8.360 nan 0.000 0.435 145 P HA 0.056 nan 4.420 nan 0.000 0.270 145 P C -0.607 176.820 177.300 0.211 0.000 1.223 145 P CA -0.242 62.942 63.100 0.140 0.000 0.785 145 P CB 1.332 33.095 31.700 0.105 0.000 0.923 146 V N 2.262 122.232 119.914 0.094 0.000 3.247 146 V HA 0.201 4.321 4.120 0.000 0.000 0.310 146 V C 1.177 177.278 176.094 0.012 0.000 1.409 146 V CA -0.547 61.791 62.300 0.062 0.000 1.013 146 V CB 0.494 32.371 31.823 0.091 0.000 1.118 146 V HN 0.500 nan 8.190 nan 0.000 0.480 147 L N 0.740 121.989 121.223 0.043 0.000 2.592 147 L HA -0.298 4.042 4.340 0.000 0.000 0.223 147 L C 0.360 177.274 176.870 0.075 0.000 1.166 147 L CA 3.080 57.963 54.840 0.071 0.000 0.817 147 L CB -0.799 41.291 42.059 0.052 0.000 0.996 147 L HN 0.839 nan 8.230 nan 0.000 0.423 148 L N -2.922 118.311 121.223 0.017 0.000 0.584 148 L HA -0.191 4.149 4.340 0.000 0.000 0.356 148 L C 0.922 177.806 176.870 0.022 0.000 0.944 148 L CA 1.047 55.882 54.840 -0.009 0.000 1.223 148 L CB -0.911 41.097 42.059 -0.085 0.000 0.011 148 L HN 0.536 nan 8.230 nan 0.000 0.091 149 E N -0.736 119.471 120.200 0.011 0.000 2.494 149 E HA -0.307 4.043 4.350 0.000 0.000 0.249 149 E C 0.638 177.250 176.600 0.019 0.000 1.184 149 E CA 0.787 57.197 56.400 0.017 0.000 0.727 149 E CB -0.389 29.326 29.700 0.025 0.000 1.281 149 E HN 0.939 nan 8.360 nan 0.000 0.405 150 A N 0.000 122.830 122.820 0.017 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.048 52.037 0.018 0.000 0.836 150 A CB 0.000 19.010 19.000 0.016 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486