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 3kno_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 -0.001 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 0.553 121.776 121.223 -0.001 0.000 2.367 6 L HA 0.526 4.866 4.340 -0.000 0.000 0.215 6 L C 1.276 178.145 176.870 -0.001 0.000 1.197 6 L CA -0.485 54.354 54.840 -0.001 0.000 0.836 6 L CB 0.125 42.183 42.059 -0.001 0.000 1.242 6 L HN 0.346 nan 8.230 nan 0.000 0.553 7 R N -0.133 120.366 120.500 -0.001 0.000 2.310 7 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 7 R C -1.721 174.578 176.300 -0.001 0.000 0.891 7 R CA -0.123 55.976 56.100 -0.001 0.000 1.060 7 R CB -0.640 29.660 30.300 -0.001 0.000 1.188 7 R HN 0.595 nan 8.270 nan 0.000 0.607 8 P HA 0.144 nan 4.420 nan 0.000 0.226 8 P C -1.180 176.119 177.300 -0.001 0.000 1.758 8 P CA 0.438 63.538 63.100 -0.001 0.000 0.896 8 P CB -0.167 31.532 31.700 -0.001 0.000 1.784 9 N N -1.305 117.395 118.700 -0.001 0.000 2.072 9 N HA 0.088 4.828 4.740 -0.000 0.000 0.246 9 N C -1.349 174.161 175.510 -0.001 0.000 1.215 9 N CA -0.108 52.942 53.050 -0.001 0.000 0.799 9 N CB -1.134 37.352 38.487 -0.001 0.000 1.407 9 N HN -0.168 nan 8.380 nan 0.000 0.489 10 P HA 0.066 nan 4.420 nan 0.000 0.224 10 P C 0.596 177.896 177.300 -0.001 0.000 1.142 10 P CA 1.157 64.257 63.100 -0.001 0.000 0.778 10 P CB -0.510 31.189 31.700 -0.001 0.000 0.764 11 G N 1.208 110.007 108.800 -0.001 0.000 2.775 11 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.298 11 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.298 11 G C 0.411 175.310 174.900 -0.002 0.000 0.415 11 G CA 0.132 45.231 45.100 -0.002 0.000 1.178 11 G HN 0.486 nan 8.290 nan 0.000 0.205 12 A N 3.506 126.326 122.820 -0.002 0.000 2.573 12 A HA 0.054 4.374 4.320 -0.000 0.000 0.266 12 A C 1.182 178.765 177.584 -0.001 0.000 1.007 12 A CA 0.719 52.755 52.037 -0.001 0.000 0.878 12 A CB -0.399 18.600 19.000 -0.001 0.000 0.886 12 A HN 1.137 nan 8.150 nan 0.000 0.507 13 N N 2.116 120.815 118.700 -0.001 0.000 2.381 13 N HA 0.041 4.781 4.740 -0.000 0.000 0.241 13 N C 0.865 176.374 175.510 -0.001 0.000 1.279 13 N CA 0.097 53.146 53.050 -0.001 0.000 0.896 13 N CB 0.489 38.976 38.487 -0.001 0.000 1.118 13 N HN 0.780 nan 8.380 nan 0.000 0.438 14 K N 0.129 120.528 120.400 -0.001 0.000 3.546 14 K HA -0.354 3.966 4.320 -0.000 0.000 0.238 14 K C -0.373 176.226 176.600 -0.002 0.000 0.781 14 K CA 2.097 58.384 56.287 -0.001 0.000 1.011 14 K CB -0.256 32.243 32.500 -0.001 0.000 1.468 14 K HN 0.788 nan 8.250 nan 0.000 0.633 15 R N -0.994 119.505 120.500 -0.001 0.000 2.515 15 R HA 0.216 4.556 4.340 -0.000 0.000 0.291 15 R C -0.388 175.911 176.300 -0.001 0.000 1.046 15 R CA -0.340 55.760 56.100 -0.001 0.000 0.914 15 R CB 1.509 31.808 30.300 -0.001 0.000 1.191 15 R HN 0.390 nan 8.270 nan 0.000 0.435 16 R N 0.805 121.304 120.500 -0.002 0.000 2.504 16 R HA 0.138 4.478 4.340 -0.000 0.000 0.341 16 R C -0.377 175.921 176.300 -0.002 0.000 0.905 16 R CA -0.567 55.532 56.100 -0.001 0.000 1.133 16 R CB -0.120 30.179 30.300 -0.002 0.000 1.704 16 R HN 0.346 nan 8.270 nan 0.000 0.503 17 K N 2.222 122.620 120.400 -0.003 0.000 4.546 17 K HA -0.245 4.075 4.320 -0.000 0.000 0.278 17 K C 0.025 176.623 176.600 -0.004 0.000 0.746 17 K CA 0.089 56.374 56.287 -0.004 0.000 0.826 17 K CB 0.175 32.673 32.500 -0.003 0.000 1.996 17 K HN 0.183 nan 8.250 nan 0.000 0.387 18 R N 1.311 121.808 120.500 -0.005 0.000 2.081 18 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 18 R C 0.746 177.042 176.300 -0.007 0.000 1.131 18 R CA 0.957 57.054 56.100 -0.005 0.000 0.960 18 R CB -0.556 29.740 30.300 -0.006 0.000 0.856 18 R HN 0.485 nan 8.270 nan 0.000 0.436 19 V N 2.297 122.206 119.914 -0.009 0.000 4.511 19 V HA -0.199 3.921 4.120 -0.000 0.000 0.193 19 V C 1.175 177.262 176.094 -0.011 0.000 0.903 19 V CA 0.955 63.248 62.300 -0.012 0.000 0.895 19 V CB -2.198 29.617 31.823 -0.014 0.000 0.601 19 V HN 0.277 nan 8.190 nan 0.000 0.416 20 G N 2.608 111.402 108.800 -0.010 0.000 2.507 20 G HA2 0.417 4.377 3.960 -0.000 0.000 0.271 20 G HA3 0.417 4.377 3.960 -0.000 0.000 0.271 20 G C 0.008 174.900 174.900 -0.013 0.000 1.189 20 G CA -0.797 44.298 45.100 -0.008 0.000 0.859 20 G HN 0.538 nan 8.290 nan 0.000 0.542 21 R N -0.258 120.232 120.500 -0.015 0.000 2.389 21 R HA 0.361 4.701 4.340 -0.000 0.000 0.295 21 R C 0.410 176.698 176.300 -0.020 0.000 1.075 21 R CA 0.145 56.231 56.100 -0.024 0.000 1.005 21 R CB 0.991 31.269 30.300 -0.036 0.000 0.987 21 R HN 0.512 nan 8.270 nan 0.000 0.452 22 G N 4.359 113.147 108.800 -0.021 0.000 3.565 22 G HA2 0.267 4.227 3.960 -0.000 0.000 0.346 22 G HA3 0.267 4.227 3.960 -0.000 0.000 0.346 22 G C -2.179 172.711 174.900 -0.016 0.000 1.363 22 G CA -1.086 44.005 45.100 -0.015 0.000 1.134 22 G HN 0.461 nan 8.290 nan 0.000 0.471 23 P HA 0.131 nan 4.420 nan 0.000 0.256 23 P C 1.166 178.463 177.300 -0.006 0.000 1.335 23 P CA 0.254 63.343 63.100 -0.018 0.000 0.808 23 P CB 0.776 32.456 31.700 -0.032 0.000 1.305 24 G N 0.096 108.894 108.800 -0.003 0.000 3.964 24 G HA2 0.392 4.352 3.960 -0.000 0.000 0.289 24 G HA3 0.392 4.352 3.960 -0.000 0.000 0.289 24 G C -0.153 174.750 174.900 0.005 0.000 1.176 24 G CA -0.094 45.007 45.100 0.001 0.000 1.553 24 G HN 0.254 nan 8.290 nan 0.000 0.588 25 S N -1.018 114.689 115.700 0.011 0.000 2.656 25 S HA 0.671 5.141 4.470 -0.000 0.000 0.273 25 S C 0.511 175.131 174.600 0.032 0.000 1.168 25 S CA -0.124 58.088 58.200 0.021 0.000 0.817 25 S CB 1.588 64.802 63.200 0.022 0.000 1.146 25 S HN 0.522 nan 8.310 nan 0.000 0.475 26 G N -0.646 108.183 108.800 0.048 0.000 3.434 26 G HA2 0.344 4.304 3.960 -0.000 0.000 0.258 26 G HA3 0.344 4.304 3.960 -0.000 0.000 0.258 26 G C -0.044 174.913 174.900 0.095 0.000 1.128 26 G CA -0.161 44.967 45.100 0.047 0.000 0.792 26 G HN 0.927 nan 8.290 nan 0.000 0.539 27 H N -1.804 117.259 119.070 -0.011 0.000 3.289 27 H HA 0.446 5.002 4.556 -0.000 0.000 0.330 27 H C 0.556 175.876 175.328 -0.015 0.000 1.187 27 H CA -0.116 55.925 56.048 -0.011 0.000 1.601 27 H CB 0.568 30.325 29.762 -0.009 0.000 1.997 27 H HN 0.263 nan 8.280 nan 0.000 0.489 28 G N 3.876 112.837 108.800 0.268 0.000 1.828 28 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.128 28 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.128 28 G C -1.109 173.822 174.900 0.051 0.000 2.299 28 G CA -0.659 44.505 45.100 0.107 0.000 1.389 28 G HN 0.341 nan 8.290 nan 0.000 0.437 29 K N 2.905 123.314 120.400 0.015 0.000 2.499 29 K HA 0.640 4.960 4.320 -0.000 0.000 0.215 29 K C 0.396 176.995 176.600 -0.002 0.000 1.041 29 K CA 0.039 56.316 56.287 -0.017 0.000 1.031 29 K CB 1.002 33.472 32.500 -0.050 0.000 1.479 29 K HN 0.523 nan 8.250 nan 0.000 0.518 30 T N -0.227 114.332 114.554 0.009 0.000 2.885 30 T HA 0.134 4.484 4.350 -0.000 0.000 0.356 30 T C 1.828 176.530 174.700 0.003 0.000 1.137 30 T CA -0.034 62.072 62.100 0.010 0.000 1.014 30 T CB 0.210 69.083 68.868 0.008 0.000 1.410 30 T HN 0.427 nan 8.240 nan 0.000 0.532 31 A N 1.035 123.857 122.820 0.003 0.000 1.861 31 A HA -0.340 3.980 4.320 -0.000 0.000 0.248 31 A C 2.520 180.107 177.584 0.005 0.000 2.075 31 A CA 4.198 56.236 52.037 0.003 0.000 0.818 31 A CB -2.228 16.773 19.000 0.001 0.000 0.844 31 A HN 1.094 nan 8.150 nan 0.000 0.498 32 T N -3.087 111.470 114.554 0.006 0.000 2.803 32 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 32 T C 0.833 175.541 174.700 0.013 0.000 1.052 32 T CA 1.893 64.001 62.100 0.012 0.000 1.136 32 T CB -0.291 68.588 68.868 0.017 0.000 0.864 32 T HN 1.538 nan 8.240 nan 0.000 0.467 33 R N -0.225 120.277 120.500 0.003 0.000 1.000 33 R HA 0.027 4.367 4.340 -0.000 0.000 0.430 33 R C 0.188 176.470 176.300 -0.029 0.000 1.348 33 R CA 0.656 56.750 56.100 -0.009 0.000 0.950 33 R CB -1.619 28.682 30.300 0.002 0.000 3.022 33 R HN 0.938 nan 8.270 nan 0.000 0.515 34 G N 4.694 113.440 108.800 -0.090 0.000 2.939 34 G HA2 0.085 4.045 3.960 -0.000 0.000 0.321 34 G HA3 0.085 4.045 3.960 -0.000 0.000 0.321 34 G C -0.040 174.724 174.900 -0.227 0.000 0.238 34 G CA 1.367 46.322 45.100 -0.242 0.000 1.216 34 G HN 1.141 nan 8.290 nan 0.000 0.236 35 H N 0.662 119.737 119.070 0.009 0.000 3.274 35 H HA -0.202 4.354 4.556 -0.000 0.000 0.142 35 H C 1.315 176.646 175.328 0.005 0.000 1.017 35 H CA 0.611 56.663 56.048 0.007 0.000 0.906 35 H CB -1.117 28.648 29.762 0.006 0.000 1.943 35 H HN 1.038 nan 8.280 nan 0.000 0.278 36 K N -1.736 118.762 120.400 0.162 0.000 3.404 36 K HA -0.229 4.091 4.320 -0.000 0.000 0.197 36 K C 1.221 177.853 176.600 0.053 0.000 1.428 36 K CA 2.188 58.522 56.287 0.078 0.000 0.493 36 K CB -1.780 30.759 32.500 0.066 0.000 0.716 36 K HN 1.771 nan 8.250 nan 0.000 0.696 37 G N 1.284 110.106 108.800 0.037 0.000 2.225 37 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 37 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 37 G C 0.181 175.091 174.900 0.017 0.000 0.988 37 G CA 1.941 47.057 45.100 0.026 0.000 0.625 37 G HN 0.834 nan 8.290 nan 0.000 0.527 38 Q N -1.756 118.054 119.800 0.016 0.000 3.164 38 Q HA 0.828 5.168 4.340 -0.000 0.000 0.347 38 Q C -0.413 175.591 176.000 0.007 0.000 0.880 38 Q CA -1.050 54.759 55.803 0.009 0.000 0.809 38 Q CB 0.710 29.452 28.738 0.007 0.000 2.267 38 Q HN 0.078 nan 8.270 nan 0.000 0.363 39 K N -0.121 120.281 120.400 0.003 0.000 2.352 39 K HA 0.390 4.710 4.320 -0.000 0.000 0.240 39 K C -0.555 176.043 176.600 -0.003 0.000 1.017 39 K CA -0.450 55.837 56.287 0.000 0.000 0.851 39 K CB 1.674 34.173 32.500 -0.002 0.000 1.261 39 K HN 0.757 nan 8.250 nan 0.000 0.451 40 S N 0.443 116.140 115.700 -0.005 0.000 3.561 40 S HA -0.159 4.311 4.470 -0.000 0.000 0.318 40 S C -0.540 174.056 174.600 -0.007 0.000 1.181 40 S CA 0.998 59.193 58.200 -0.010 0.000 0.916 40 S CB -0.661 62.531 63.200 -0.015 0.000 0.966 40 S HN 0.561 nan 8.310 nan 0.000 0.550 41 R N 0.894 121.394 120.500 -0.000 0.000 2.653 41 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 41 R C -0.103 176.203 176.300 0.010 0.000 1.603 41 R CA 0.351 56.455 56.100 0.007 0.000 1.671 41 R CB 0.729 31.038 30.300 0.014 0.000 1.300 41 R HN 0.354 nan 8.270 nan 0.000 0.668 42 S N -1.186 114.517 115.700 0.006 0.000 2.949 42 S HA 0.268 4.738 4.470 -0.000 0.000 0.246 42 S C 0.622 175.225 174.600 0.004 0.000 0.899 42 S CA -0.190 58.013 58.200 0.005 0.000 1.091 42 S CB 1.221 64.422 63.200 0.002 0.000 1.199 42 S HN 0.675 nan 8.310 nan 0.000 0.507 43 G N -0.135 108.669 108.800 0.006 0.000 2.370 43 G HA2 0.405 4.365 3.960 -0.000 0.000 0.268 43 G HA3 0.405 4.365 3.960 -0.000 0.000 0.268 43 G C 0.321 175.221 174.900 0.000 0.000 1.122 43 G CA -0.188 44.916 45.100 0.005 0.000 0.963 43 G HN 1.929 nan 8.290 nan 0.000 0.500 44 G N -1.294 107.505 108.800 -0.001 0.000 2.308 44 G HA2 0.584 4.544 3.960 -0.000 0.000 0.288 44 G HA3 0.584 4.544 3.960 -0.000 0.000 0.288 44 G C -1.221 173.672 174.900 -0.012 0.000 1.722 44 G CA -0.176 44.919 45.100 -0.007 0.000 0.924 44 G HN 1.437 nan 8.290 nan 0.000 0.732 45 L N 1.550 122.763 121.223 -0.017 0.000 2.905 45 L HA 0.330 4.670 4.340 -0.000 0.000 0.260 45 L C 1.119 177.973 176.870 -0.026 0.000 0.933 45 L CA -0.883 53.943 54.840 -0.023 0.000 1.034 45 L CB 1.652 43.700 42.059 -0.017 0.000 1.550 45 L HN 0.702 nan 8.230 nan 0.000 0.480 46 K N 1.391 121.762 120.400 -0.049 0.000 2.054 46 K HA -0.286 4.034 4.320 -0.000 0.000 0.227 46 K C 0.923 177.509 176.600 -0.024 0.000 1.019 46 K CA 2.906 59.150 56.287 -0.072 0.000 0.978 46 K CB -0.124 32.295 32.500 -0.135 0.000 0.782 46 K HN 0.841 nan 8.250 nan 0.000 0.454 47 D N -4.177 116.232 120.400 0.016 0.000 2.757 47 D HA 0.088 4.728 4.640 -0.000 0.000 0.142 47 D C -1.452 174.877 176.300 0.048 0.000 1.491 47 D CA 0.390 54.426 54.000 0.061 0.000 1.531 47 D CB -0.188 40.702 40.800 0.149 0.000 1.709 47 D HN 0.265 nan 8.370 nan 0.000 0.246 48 P HA 0.290 nan 4.420 nan 0.000 0.220 48 P C 1.088 178.455 177.300 0.113 0.000 1.115 48 P CA 0.226 63.381 63.100 0.091 0.000 0.942 48 P CB 1.560 33.292 31.700 0.054 0.000 0.888 49 R N 0.987 121.525 120.500 0.063 0.000 2.379 49 R HA -0.250 4.090 4.340 -0.000 0.000 0.183 49 R C 1.447 177.769 176.300 0.037 0.000 0.862 49 R CA 2.871 58.996 56.100 0.042 0.000 0.196 49 R CB -1.628 28.691 30.300 0.033 0.000 0.592 49 R HN 0.358 nan 8.270 nan 0.000 0.225 50 R N 0.536 121.058 120.500 0.037 0.000 3.782 50 R HA 0.405 4.745 4.340 -0.000 0.000 0.291 50 R C -0.555 175.712 176.300 -0.056 0.000 1.539 50 R CA 0.075 56.144 56.100 -0.052 0.000 1.345 50 R CB 0.242 30.462 30.300 -0.135 0.000 1.408 50 R HN 0.093 nan 8.270 nan 0.000 0.654 51 F N -0.156 119.791 119.950 -0.004 0.000 3.397 51 F HA 0.272 4.799 4.527 -0.000 0.000 0.327 51 F C -0.724 175.073 175.800 -0.005 0.000 1.143 51 F CA -0.974 57.024 58.000 -0.004 0.000 0.864 51 F CB 0.820 39.817 39.000 -0.004 0.000 1.530 51 F HN 0.135 nan 8.300 nan 0.000 0.498 52 E N 0.019 120.494 120.200 0.458 0.000 8.951 52 E HA 0.114 4.464 4.350 -0.000 0.000 0.467 52 E C 0.551 177.206 176.600 0.091 0.000 1.277 52 E CA 1.768 58.243 56.400 0.125 0.000 2.218 52 E CB -1.316 28.386 29.700 0.003 0.000 1.018 52 E HN 1.563 nan 8.360 nan 0.000 0.336 53 G N -0.417 108.396 108.800 0.021 0.000 2.604 53 G HA2 0.123 4.083 3.960 -0.000 0.000 0.205 53 G HA3 0.123 4.083 3.960 -0.000 0.000 0.205 53 G C 0.816 175.722 174.900 0.010 0.000 1.186 53 G CA 0.806 45.915 45.100 0.015 0.000 0.753 53 G HN 1.925 nan 8.290 nan 0.000 0.526 54 G N -0.198 108.630 108.800 0.046 0.000 2.580 54 G HA2 0.078 4.038 3.960 -0.000 0.000 0.204 54 G HA3 0.078 4.038 3.960 -0.000 0.000 0.204 54 G C 0.426 175.365 174.900 0.066 0.000 1.107 54 G CA 1.032 46.164 45.100 0.054 0.000 0.881 54 G HN 0.943 nan 8.290 nan 0.000 0.497 55 R N -0.208 120.343 120.500 0.086 0.000 2.013 55 R HA 0.559 4.899 4.340 -0.000 0.000 0.198 55 R C 1.540 177.875 176.300 0.058 0.000 1.407 55 R CA 0.945 57.081 56.100 0.059 0.000 1.140 55 R CB 0.217 30.545 30.300 0.048 0.000 1.011 55 R HN 0.319 nan 8.270 nan 0.000 0.472 56 S N -1.257 114.479 115.700 0.060 0.000 2.671 56 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 56 S C -0.226 174.379 174.600 0.009 0.000 0.882 56 S CA 0.333 58.553 58.200 0.033 0.000 1.476 56 S CB 0.996 64.206 63.200 0.016 0.000 1.257 56 S HN 0.459 nan 8.310 nan 0.000 0.633 57 T N 0.836 115.413 114.554 0.039 0.000 13.429 57 T HA -0.302 4.048 4.350 -0.000 0.000 0.419 57 T C 0.972 175.666 174.700 -0.011 0.000 1.442 57 T CA 2.195 64.291 62.100 -0.008 0.000 2.357 57 T CB -1.434 67.332 68.868 -0.169 0.000 2.797 57 T HN 0.494 nan 8.240 nan 0.000 0.566 58 T N -0.322 114.213 114.554 -0.031 0.000 4.874 58 T HA 0.102 4.452 4.350 -0.000 0.000 0.297 58 T C 0.666 175.344 174.700 -0.036 0.000 1.005 58 T CA 0.531 62.617 62.100 -0.023 0.000 0.561 58 T CB -0.689 68.165 68.868 -0.023 0.000 0.843 58 T HN 0.742 nan 8.240 nan 0.000 0.601 59 L N 2.400 123.588 121.223 -0.059 0.000 2.955 59 L HA 0.161 4.501 4.340 -0.000 0.000 0.260 59 L C 1.614 178.459 176.870 -0.042 0.000 1.146 59 L CA 0.730 55.530 54.840 -0.066 0.000 0.905 59 L CB -0.526 41.467 42.059 -0.110 0.000 1.136 59 L HN 0.382 nan 8.230 nan 0.000 0.438 60 M N -0.260 119.324 119.600 -0.027 0.000 2.236 60 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 60 M C 0.642 176.931 176.300 -0.017 0.000 1.070 60 M CA 0.472 55.761 55.300 -0.017 0.000 1.137 60 M CB -0.199 32.395 32.600 -0.010 0.000 1.378 60 M HN 0.324 nan 8.290 nan 0.000 0.426 61 R N 2.318 122.807 120.500 -0.019 0.000 2.501 61 R HA 0.132 4.472 4.340 -0.000 0.000 0.319 61 R C -0.336 175.953 176.300 -0.018 0.000 0.913 61 R CA 0.247 56.337 56.100 -0.017 0.000 1.104 61 R CB -0.873 29.416 30.300 -0.019 0.000 0.901 61 R HN 0.315 nan 8.270 nan 0.000 0.407 62 L N 4.934 126.149 121.223 -0.013 0.000 2.461 62 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 62 L C -1.160 175.702 176.870 -0.013 0.000 1.197 62 L CA -1.445 53.388 54.840 -0.013 0.000 0.836 62 L CB 0.810 42.864 42.059 -0.009 0.000 1.105 62 L HN 0.688 nan 8.230 nan 0.000 0.477 63 P HA 0.058 nan 4.420 nan 0.000 0.227 63 P C 0.390 177.684 177.300 -0.009 0.000 1.801 63 P CA -0.351 62.741 63.100 -0.013 0.000 0.971 63 P CB 0.443 32.134 31.700 -0.015 0.000 1.653 64 K N 2.726 123.122 120.400 -0.008 0.000 1.988 64 K HA -0.210 4.110 4.320 -0.000 0.000 0.231 64 K C 0.439 177.036 176.600 -0.005 0.000 1.044 64 K CA 1.489 57.773 56.287 -0.005 0.000 1.013 64 K CB -0.878 31.619 32.500 -0.004 0.000 0.736 64 K HN 0.194 nan 8.250 nan 0.000 0.446 65 R N 1.348 121.845 120.500 -0.005 0.000 4.642 65 R HA -0.152 4.188 4.340 -0.000 0.000 0.146 65 R C 0.720 177.018 176.300 -0.004 0.000 0.272 65 R CA 0.353 56.450 56.100 -0.004 0.000 0.889 65 R CB -0.982 29.315 30.300 -0.005 0.000 0.978 65 R HN 0.531 nan 8.270 nan 0.000 0.252 66 G N 1.854 110.652 108.800 -0.003 0.000 2.857 66 G HA2 0.449 4.409 3.960 -0.000 0.000 0.217 66 G HA3 0.449 4.409 3.960 -0.000 0.000 0.217 66 G C -0.120 174.779 174.900 -0.002 0.000 1.357 66 G CA -0.703 44.395 45.100 -0.003 0.000 1.033 66 G HN 0.557 nan 8.290 nan 0.000 0.571 67 M N -0.713 118.886 119.600 -0.001 0.000 3.409 67 M HA -0.155 4.325 4.480 -0.000 0.000 0.169 67 M C -0.351 175.948 176.300 -0.002 0.000 1.372 67 M CA 0.390 55.690 55.300 -0.001 0.000 0.890 67 M CB -1.407 31.194 32.600 0.001 0.000 1.283 67 M HN 0.518 nan 8.290 nan 0.000 0.603 68 Q N 2.040 121.838 119.800 -0.003 0.000 2.815 68 Q HA 0.557 4.897 4.340 -0.000 0.000 0.329 68 Q C 0.698 176.696 176.000 -0.004 0.000 1.037 68 Q CA -0.125 55.675 55.803 -0.004 0.000 1.002 68 Q CB 0.978 29.712 28.738 -0.005 0.000 1.274 68 Q HN 1.013 nan 8.270 nan 0.000 0.452 69 G N 1.530 110.328 108.800 -0.004 0.000 3.188 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.683 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.683 69 G C -0.213 174.684 174.900 -0.004 0.000 1.164 69 G CA -0.244 44.853 45.100 -0.004 0.000 1.059 69 G HN 0.453 nan 8.290 nan 0.000 0.570 70 Q N 0.130 119.928 119.800 -0.004 0.000 2.972 70 Q HA 0.679 5.019 4.340 -0.000 0.000 0.228 70 Q C 1.815 177.812 176.000 -0.004 0.000 1.152 70 Q CA 0.958 56.759 55.803 -0.004 0.000 0.505 70 Q CB 0.415 29.151 28.738 -0.004 0.000 5.275 70 Q HN 1.152 nan 8.270 nan 0.000 0.346 71 V N -0.859 119.053 119.914 -0.005 0.000 3.426 71 V HA 0.202 4.322 4.120 -0.000 0.000 0.271 71 V C -1.716 174.375 176.094 -0.006 0.000 1.530 71 V CA -0.090 62.207 62.300 -0.005 0.000 1.021 71 V CB 0.052 31.872 31.823 -0.004 0.000 0.824 71 V HN 0.619 nan 8.190 nan 0.000 0.432 72 P HA 0.348 nan 4.420 nan 0.000 0.237 72 P C 0.638 177.933 177.300 -0.009 0.000 1.178 72 P CA 1.446 64.542 63.100 -0.007 0.000 0.766 72 P CB 0.056 31.752 31.700 -0.007 0.000 0.876 73 G N -0.254 108.541 108.800 -0.009 0.000 2.225 73 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.203 73 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.203 73 G C -1.596 173.298 174.900 -0.010 0.000 1.335 73 G CA -0.396 44.698 45.100 -0.011 0.000 1.183 73 G HN 0.355 nan 8.290 nan 0.000 0.488 74 E N -0.693 119.499 120.200 -0.013 0.000 2.288 74 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 74 E C -0.895 175.697 176.600 -0.014 0.000 0.885 74 E CA -0.993 55.400 56.400 -0.012 0.000 0.767 74 E CB 1.628 31.320 29.700 -0.013 0.000 1.220 74 E HN 0.413 nan 8.360 nan 0.000 0.427 75 I N 3.726 124.290 120.570 -0.011 0.000 2.494 75 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 75 I C 0.540 176.647 176.117 -0.016 0.000 1.106 75 I CA 0.557 61.850 61.300 -0.011 0.000 1.369 75 I CB 0.294 38.291 38.000 -0.006 0.000 1.410 75 I HN 0.449 nan 8.210 nan 0.000 0.523 76 K N 8.399 128.785 120.400 -0.023 0.000 2.095 76 K HA 0.132 4.452 4.320 -0.000 0.000 0.258 76 K C -0.053 176.529 176.600 -0.030 0.000 1.120 76 K CA -0.333 55.932 56.287 -0.035 0.000 1.026 76 K CB -0.017 32.454 32.500 -0.048 0.000 1.256 76 K HN 0.616 nan 8.250 nan 0.000 0.360 77 R N 2.972 123.460 120.500 -0.021 0.000 2.720 77 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 77 R C -2.356 173.940 176.300 -0.006 0.000 0.991 77 R CA -1.911 54.184 56.100 -0.008 0.000 1.010 77 R CB 0.234 30.537 30.300 0.004 0.000 1.141 77 R HN 0.278 nan 8.270 nan 0.000 0.494 78 P HA 0.066 nan 4.420 nan 0.000 0.269 78 P C -1.035 176.200 177.300 -0.109 0.000 1.252 78 P CA -0.203 62.910 63.100 0.022 0.000 0.780 78 P CB 0.489 32.163 31.700 -0.044 0.000 0.829 79 R N 2.513 123.003 120.500 -0.016 0.000 2.459 79 R HA 0.510 4.850 4.340 -0.000 0.000 0.281 79 R C -0.828 175.324 176.300 -0.248 0.000 1.050 79 R CA -0.648 55.414 56.100 -0.065 0.000 1.055 79 R CB 0.437 30.754 30.300 0.028 0.000 1.045 79 R HN 0.254 nan 8.270 nan 0.000 0.495 80 Y N 0.488 120.787 120.300 -0.001 0.000 2.352 80 Y HA 0.229 4.779 4.550 -0.000 0.000 0.339 80 Y C -0.194 175.696 175.900 -0.017 0.000 0.992 80 Y CA -0.709 57.367 58.100 -0.041 0.000 1.100 80 Y CB 2.368 40.797 38.460 -0.051 0.000 1.192 80 Y HN 0.628 nan 8.280 nan 0.000 0.458 81 Q N 2.251 122.146 119.800 0.157 0.000 2.341 81 Q HA 0.591 4.931 4.340 -0.000 0.000 0.268 81 Q C -0.356 175.685 176.000 0.068 0.000 1.013 81 Q CA -0.701 55.156 55.803 0.091 0.000 0.798 81 Q CB 1.218 29.995 28.738 0.064 0.000 1.253 81 Q HN 0.932 nan 8.270 nan 0.000 0.457 82 G N 2.114 110.938 108.800 0.041 0.000 2.390 82 G HA2 0.446 4.406 3.960 -0.000 0.000 0.270 82 G HA3 0.446 4.406 3.960 -0.000 0.000 0.270 82 G C -1.154 173.748 174.900 0.003 0.000 1.211 82 G CA -0.335 44.767 45.100 0.003 0.000 0.842 82 G HN 0.515 nan 8.290 nan 0.000 0.519 83 V N 2.366 122.273 119.914 -0.012 0.000 2.769 83 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 83 V C -0.022 176.073 176.094 0.002 0.000 1.061 83 V CA -1.197 61.107 62.300 0.007 0.000 0.931 83 V CB 1.829 33.663 31.823 0.019 0.000 1.010 83 V HN 0.861 nan 8.190 nan 0.000 0.433 84 N N 3.159 121.871 118.700 0.020 0.000 2.463 84 N HA 0.392 5.132 4.740 -0.000 0.000 0.270 84 N C 1.019 176.544 175.510 0.026 0.000 1.205 84 N CA -0.245 52.817 53.050 0.020 0.000 0.974 84 N CB 1.378 39.879 38.487 0.023 0.000 1.197 84 N HN 0.773 nan 8.380 nan 0.000 0.504 85 L N -0.442 120.794 121.223 0.020 0.000 2.307 85 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 85 L C 2.086 178.958 176.870 0.004 0.000 1.099 85 L CA 0.895 55.741 54.840 0.010 0.000 0.816 85 L CB -0.417 41.652 42.059 0.017 0.000 0.952 85 L HN 0.583 nan 8.230 nan 0.000 0.455 86 K N 0.751 121.160 120.400 0.015 0.000 2.286 86 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 86 K C 0.767 177.385 176.600 0.029 0.000 1.045 86 K CA 1.982 58.279 56.287 0.017 0.000 0.935 86 K CB -0.034 32.477 32.500 0.018 0.000 0.737 86 K HN 0.481 nan 8.250 nan 0.000 0.460 87 D N 0.034 120.462 120.400 0.047 0.000 2.398 87 D HA 0.011 4.651 4.640 -0.000 0.000 0.210 87 D C 0.832 177.215 176.300 0.138 0.000 1.094 87 D CA 0.089 54.145 54.000 0.093 0.000 0.839 87 D CB 0.459 41.319 40.800 0.101 0.000 0.963 87 D HN 0.135 nan 8.370 nan 0.000 0.506 88 L N 0.649 121.886 121.223 0.023 0.000 2.592 88 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 88 L C 1.983 178.690 176.870 -0.272 0.000 1.127 88 L CA 0.244 54.983 54.840 -0.167 0.000 0.884 88 L CB -0.102 41.856 42.059 -0.168 0.000 1.065 88 L HN -0.089 nan 8.230 nan 0.000 0.457 89 A N -0.774 121.994 122.820 -0.086 0.000 2.030 89 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 89 A C 2.374 179.957 177.584 -0.001 0.000 1.164 89 A CA 0.539 52.538 52.037 -0.065 0.000 0.697 89 A CB -0.342 18.648 19.000 -0.017 0.000 0.827 89 A HN 0.335 nan 8.150 nan 0.000 0.457 90 R N -0.611 119.960 120.500 0.118 0.000 2.153 90 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 90 R C -0.289 176.219 176.300 0.347 0.000 1.158 90 R CA 1.801 58.051 56.100 0.249 0.000 0.975 90 R CB -0.300 30.211 30.300 0.352 0.000 0.871 90 R HN 0.572 nan 8.270 nan 0.000 0.450 91 F N -1.782 118.171 119.950 0.006 0.000 2.601 91 F HA 0.568 5.095 4.527 -0.000 0.000 0.309 91 F C -0.964 174.840 175.800 0.006 0.000 1.089 91 F CA -1.966 56.037 58.000 0.005 0.000 0.940 91 F CB 1.198 40.201 39.000 0.005 0.000 1.273 91 F HN -0.214 nan 8.300 nan 0.000 0.450 92 E N 0.736 120.936 120.200 -0.000 0.000 2.239 92 E HA 0.696 5.046 4.350 -0.000 0.000 0.261 92 E C 0.302 176.882 176.600 -0.033 0.000 1.016 92 E CA -0.041 56.311 56.400 -0.080 0.000 0.882 92 E CB 1.782 31.467 29.700 -0.025 0.000 1.190 92 E HN 1.226 nan 8.360 nan 0.000 0.415 93 G N 1.548 110.317 108.800 -0.053 0.000 2.445 93 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 93 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 93 G C -0.810 174.075 174.900 -0.025 0.000 1.217 93 G CA -0.150 44.942 45.100 -0.013 0.000 1.002 93 G HN 0.597 nan 8.290 nan 0.000 0.574 94 E N 0.473 120.684 120.200 0.018 0.000 2.044 94 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 94 E C 0.597 177.237 176.600 0.066 0.000 1.031 94 E CA -0.361 56.053 56.400 0.024 0.000 0.824 94 E CB 0.840 30.558 29.700 0.031 0.000 1.076 94 E HN 1.236 nan 8.360 nan 0.000 0.395 95 V N 2.787 122.727 119.914 0.044 0.000 2.427 95 V HA 0.363 4.483 4.120 -0.000 0.000 0.268 95 V C -0.022 176.141 176.094 0.115 0.000 1.046 95 V CA -0.295 62.093 62.300 0.147 0.000 0.970 95 V CB 0.556 32.408 31.823 0.048 0.000 1.001 95 V HN 0.634 nan 8.190 nan 0.000 0.476 96 T N 3.604 118.233 114.554 0.125 0.000 2.770 96 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 96 T C -2.796 171.930 174.700 0.042 0.000 0.988 96 T CA -2.460 59.673 62.100 0.056 0.000 0.957 96 T CB 1.446 70.340 68.868 0.043 0.000 0.930 96 T HN 0.571 nan 8.240 nan 0.000 0.443 97 P HA 0.154 nan 4.420 nan 0.000 0.256 97 P C 0.360 177.670 177.300 0.017 0.000 1.189 97 P CA 0.599 63.696 63.100 -0.005 0.000 0.808 97 P CB 0.030 31.686 31.700 -0.073 0.000 0.793 98 E N 1.782 121.996 120.200 0.023 0.000 1.643 98 E HA -0.120 4.230 4.350 -0.000 0.000 0.204 98 E C 0.406 177.007 176.600 0.001 0.000 0.628 98 E CA -0.168 56.245 56.400 0.022 0.000 1.308 98 E CB -1.943 27.774 29.700 0.029 0.000 4.568 98 E HN 0.249 nan 8.360 nan 0.000 0.587 99 L N 1.154 122.380 121.223 0.005 0.000 2.492 99 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 99 L C 1.198 178.014 176.870 -0.090 0.000 1.132 99 L CA 0.380 55.205 54.840 -0.025 0.000 0.850 99 L CB 0.034 42.114 42.059 0.036 0.000 0.966 99 L HN 0.296 nan 8.230 nan 0.000 0.454 100 L N -0.866 120.337 121.223 -0.032 0.000 2.084 100 L HA -0.059 4.280 4.340 -0.000 0.000 0.202 100 L C 2.720 179.555 176.870 -0.057 0.000 1.074 100 L CA 1.656 56.471 54.840 -0.042 0.000 0.757 100 L CB -1.324 40.758 42.059 0.037 0.000 0.918 100 L HN 0.276 nan 8.230 nan 0.000 0.444 101 V N -1.008 118.892 119.914 -0.023 0.000 2.255 101 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 101 V C 2.407 178.476 176.094 -0.042 0.000 1.051 101 V CA 1.584 63.873 62.300 -0.019 0.000 1.018 101 V CB -1.111 30.715 31.823 0.004 0.000 0.641 101 V HN 0.385 nan 8.190 nan 0.000 0.445 102 R N 0.860 121.332 120.500 -0.046 0.000 2.447 102 R HA 0.049 4.389 4.340 -0.000 0.000 0.215 102 R C 0.969 177.212 176.300 -0.095 0.000 1.130 102 R CA 0.849 56.915 56.100 -0.056 0.000 1.075 102 R CB -0.355 29.916 30.300 -0.048 0.000 0.824 102 R HN 0.778 nan 8.270 nan 0.000 0.484 103 A N -2.162 120.587 122.820 -0.120 0.000 2.597 103 A HA 0.445 4.765 4.320 -0.000 0.000 0.191 103 A C 1.283 178.798 177.584 -0.115 0.000 1.336 103 A CA 0.121 52.059 52.037 -0.167 0.000 1.516 103 A CB -0.556 18.244 19.000 -0.332 0.000 1.849 103 A HN 0.221 nan 8.150 nan 0.000 0.640 104 G N -0.446 108.281 108.800 -0.122 0.000 2.486 104 G HA2 0.406 4.366 3.960 -0.000 0.000 0.210 104 G HA3 0.406 4.366 3.960 -0.000 0.000 0.210 104 G C 0.706 175.591 174.900 -0.024 0.000 1.168 104 G CA 0.974 46.039 45.100 -0.058 0.000 0.820 104 G HN 0.653 nan 8.290 nan 0.000 0.544 105 L N -2.755 118.461 121.223 -0.012 0.000 2.216 105 L HA 0.814 5.154 4.340 -0.000 0.000 0.260 105 L C 0.819 177.696 176.870 0.011 0.000 1.036 105 L CA -0.976 53.868 54.840 0.007 0.000 0.914 105 L CB 1.197 43.270 42.059 0.023 0.000 1.501 105 L HN 0.215 nan 8.230 nan 0.000 0.485 106 L N 0.014 121.250 121.223 0.022 0.000 2.993 106 L HA -0.289 4.051 4.340 -0.000 0.000 0.419 106 L C 0.321 177.210 176.870 0.031 0.000 3.281 106 L CA 2.517 57.375 54.840 0.030 0.000 2.356 106 L CB -1.352 40.726 42.059 0.032 0.000 2.614 106 L HN 1.070 nan 8.230 nan 0.000 0.822 107 K N 0.462 120.875 120.400 0.022 0.000 5.294 107 K HA -0.265 4.055 4.320 -0.000 0.000 0.344 107 K C 0.424 177.045 176.600 0.034 0.000 0.909 107 K CA 1.294 57.593 56.287 0.020 0.000 1.081 107 K CB -2.010 30.498 32.500 0.013 0.000 1.814 107 K HN 0.708 nan 8.250 nan 0.000 0.407 108 K N -0.336 120.091 120.400 0.044 0.000 2.887 108 K HA -0.287 4.033 4.320 -0.000 0.000 0.265 108 K C 1.497 178.151 176.600 0.090 0.000 1.023 108 K CA 1.344 57.671 56.287 0.066 0.000 0.787 108 K CB -1.385 31.138 32.500 0.037 0.000 1.213 108 K HN 0.849 nan 8.250 nan 0.000 0.462 109 G N 0.299 109.146 108.800 0.079 0.000 2.615 109 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 109 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 109 G C 0.055 175.043 174.900 0.146 0.000 1.135 109 G CA 0.523 45.674 45.100 0.084 0.000 0.772 109 G HN 0.487 nan 8.290 nan 0.000 0.542 110 Y N -0.733 119.553 120.300 -0.022 0.000 2.520 110 Y HA -0.294 4.256 4.550 -0.000 0.000 0.024 110 Y C 0.540 176.403 175.900 -0.061 0.000 1.714 110 Y CA 0.041 58.110 58.100 -0.051 0.000 1.409 110 Y CB -0.412 37.987 38.460 -0.102 0.000 2.055 110 Y HN 0.631 nan 8.280 nan 0.000 0.256 111 R N 1.680 121.823 120.500 -0.596 0.000 1.504 111 R HA -0.143 4.197 4.340 -0.000 0.000 0.390 111 R C -1.063 175.314 176.300 0.129 0.000 1.308 111 R CA 0.790 56.640 56.100 -0.417 0.000 1.250 111 R CB -0.529 29.088 30.300 -1.137 0.000 3.548 111 R HN 0.623 nan 8.270 nan 0.000 0.480 112 L N 4.141 125.578 121.223 0.356 0.000 2.265 112 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 112 L C -0.155 176.716 176.870 0.001 0.000 1.033 112 L CA -0.023 54.885 54.840 0.113 0.000 0.814 112 L CB 1.270 43.322 42.059 -0.011 0.000 1.203 112 L HN 0.590 nan 8.230 nan 0.000 0.423 113 K N 5.714 126.080 120.400 -0.057 0.000 2.450 113 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 113 K C -0.925 175.520 176.600 -0.259 0.000 0.953 113 K CA -0.728 55.404 56.287 -0.257 0.000 0.844 113 K CB 1.757 34.092 32.500 -0.276 0.000 1.103 113 K HN 0.587 nan 8.250 nan 0.000 0.429 114 I N 6.329 126.638 120.570 -0.435 0.000 2.365 114 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 114 I C -0.869 175.179 176.117 -0.116 0.000 1.004 114 I CA -0.368 60.788 61.300 -0.241 0.000 1.311 114 I CB 0.551 38.417 38.000 -0.222 0.000 1.401 114 I HN 0.658 nan 8.210 nan 0.000 0.491 115 L N 6.047 127.247 121.223 -0.038 0.000 2.464 115 L HA 0.935 5.275 4.340 -0.000 0.000 0.264 115 L C 0.950 177.838 176.870 0.029 0.000 1.062 115 L CA -0.947 53.896 54.840 0.004 0.000 0.935 115 L CB -0.459 41.595 42.059 -0.009 0.000 1.603 115 L HN 0.621 nan 8.230 nan 0.000 0.528 116 G N -1.419 107.396 108.800 0.025 0.000 2.624 116 G HA2 0.324 4.284 3.960 -0.000 0.000 0.217 116 G HA3 0.324 4.284 3.960 -0.000 0.000 0.217 116 G C -0.612 174.298 174.900 0.016 0.000 1.506 116 G CA -0.300 44.814 45.100 0.023 0.000 1.072 116 G HN 0.852 nan 8.290 nan 0.000 0.568 117 E N -1.542 118.666 120.200 0.013 0.000 6.456 117 E HA 0.088 4.438 4.350 -0.000 0.000 0.224 117 E C -0.002 176.604 176.600 0.010 0.000 1.370 117 E CA 0.581 56.987 56.400 0.010 0.000 1.397 117 E CB -1.282 28.424 29.700 0.010 0.000 0.962 117 E HN 2.048 nan 8.360 nan 0.000 0.301 118 G N 2.759 111.564 108.800 0.007 0.000 2.355 118 G HA2 0.003 3.963 3.960 -0.000 0.000 0.619 118 G HA3 0.003 3.963 3.960 -0.000 0.000 0.619 118 G C -1.317 173.585 174.900 0.002 0.000 1.337 118 G CA -0.511 44.592 45.100 0.006 0.000 0.993 118 G HN 0.252 nan 8.290 nan 0.000 0.599 119 E N 0.267 120.466 120.200 -0.002 0.000 2.156 119 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 119 E C 0.957 177.550 176.600 -0.012 0.000 0.965 119 E CA 0.127 56.523 56.400 -0.007 0.000 0.789 119 E CB 1.808 31.503 29.700 -0.008 0.000 1.098 119 E HN 0.998 nan 8.360 nan 0.000 0.397 120 A N 3.721 126.533 122.820 -0.013 0.000 2.275 120 A HA 0.216 4.536 4.320 -0.000 0.000 0.276 120 A C 0.311 177.876 177.584 -0.032 0.000 1.232 120 A CA 0.238 52.263 52.037 -0.020 0.000 0.814 120 A CB 0.390 19.380 19.000 -0.017 0.000 1.145 120 A HN 0.561 nan 8.150 nan 0.000 0.508 121 K N -0.706 119.668 120.400 -0.043 0.000 2.561 121 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 121 K C -3.128 173.440 176.600 -0.053 0.000 0.942 121 K CA -1.657 54.600 56.287 -0.050 0.000 0.818 121 K CB 1.920 34.380 32.500 -0.066 0.000 1.306 121 K HN 0.265 nan 8.250 nan 0.000 0.435 122 P HA -0.009 nan 4.420 nan 0.000 0.256 122 P C -1.561 175.711 177.300 -0.048 0.000 1.189 122 P CA 0.292 63.367 63.100 -0.042 0.000 0.808 122 P CB 0.050 31.730 31.700 -0.034 0.000 0.793 123 L N 0.134 121.327 121.223 -0.049 0.000 3.025 123 L HA 0.399 4.739 4.340 -0.000 0.000 0.240 123 L C -0.584 176.261 176.870 -0.042 0.000 0.985 123 L CA -1.173 53.636 54.840 -0.050 0.000 1.029 123 L CB 0.463 42.476 42.059 -0.076 0.000 1.519 123 L HN -0.035 nan 8.230 nan 0.000 0.422 124 K N 0.826 121.210 120.400 -0.028 0.000 2.355 124 K HA 0.680 5.000 4.320 -0.000 0.000 0.270 124 K C -0.281 176.322 176.600 0.004 0.000 1.003 124 K CA 0.191 56.472 56.287 -0.010 0.000 0.957 124 K CB 0.852 33.352 32.500 -0.001 0.000 0.939 124 K HN 1.184 nan 8.250 nan 0.000 0.482 125 V N 1.194 121.134 119.914 0.044 0.000 2.666 125 V HA 0.198 4.318 4.120 -0.000 0.000 0.269 125 V C -0.319 175.866 176.094 0.150 0.000 0.926 125 V CA -1.163 61.192 62.300 0.091 0.000 1.035 125 V CB 0.415 32.321 31.823 0.139 0.000 1.099 125 V HN 0.407 nan 8.190 nan 0.000 0.519 126 V N 2.157 122.118 119.914 0.079 0.000 3.083 126 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 126 V C 1.040 177.122 176.094 -0.019 0.000 1.151 126 V CA 1.511 63.840 62.300 0.049 0.000 1.275 126 V CB 0.505 32.328 31.823 -0.000 0.000 0.950 126 V HN 1.536 nan 8.190 nan 0.000 0.506 127 A N 2.104 124.866 122.820 -0.098 0.000 3.287 127 A HA 0.612 4.932 4.320 -0.000 0.000 0.299 127 A C 0.087 177.434 177.584 -0.395 0.000 1.086 127 A CA -0.231 51.611 52.037 -0.325 0.000 0.586 127 A CB 0.562 19.289 19.000 -0.454 0.000 1.539 127 A HN 0.765 nan 8.150 nan 0.000 0.694 128 H N -0.783 118.237 119.070 -0.084 0.000 3.400 128 H HA 0.636 5.192 4.556 0.000 0.000 0.251 128 H C 0.348 175.643 175.328 -0.055 0.000 1.040 128 H CA 0.984 57.035 56.048 0.005 0.000 1.175 128 H CB 1.252 31.085 29.762 0.119 0.000 1.487 128 H HN 1.346 nan 8.280 nan 0.000 0.505 129 A N 0.448 123.182 122.820 -0.143 0.000 2.590 129 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 129 A C -1.963 175.363 177.584 -0.430 0.000 1.046 129 A CA -0.601 51.332 52.037 -0.173 0.000 0.684 129 A CB 0.716 19.510 19.000 -0.343 0.000 1.279 129 A HN 0.027 nan 8.150 nan 0.000 0.415 130 F N 0.676 120.574 119.950 -0.086 0.000 2.588 130 F HA 0.637 5.163 4.527 -0.000 0.000 0.314 130 F C 0.933 176.693 175.800 -0.068 0.000 1.069 130 F CA -0.304 57.657 58.000 -0.065 0.000 0.931 130 F CB 2.469 41.441 39.000 -0.047 0.000 1.260 130 F HN 0.644 nan 8.300 nan 0.000 0.465 131 S N 1.221 116.989 115.700 0.113 0.000 2.489 131 S HA 0.260 4.730 4.470 -0.000 0.000 0.277 131 S C 0.795 175.432 174.600 0.063 0.000 1.230 131 S CA -0.755 57.475 58.200 0.049 0.000 1.053 131 S CB 1.228 64.440 63.200 0.021 0.000 0.955 131 S HN 0.773 nan 8.310 nan 0.000 0.488 132 K N 2.284 122.704 120.400 0.034 0.000 2.108 132 K HA -0.256 4.064 4.320 -0.000 0.000 0.219 132 K C 2.321 178.933 176.600 0.019 0.000 1.054 132 K CA 2.147 58.446 56.287 0.021 0.000 0.945 132 K CB -0.762 31.743 32.500 0.007 0.000 0.728 132 K HN 0.700 nan 8.250 nan 0.000 0.462 133 S N -0.133 115.578 115.700 0.019 0.000 2.368 133 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 133 S C 2.020 176.635 174.600 0.025 0.000 1.030 133 S CA 1.307 59.516 58.200 0.016 0.000 0.999 133 S CB -0.193 63.015 63.200 0.013 0.000 0.844 133 S HN 0.424 nan 8.310 nan 0.000 0.459 134 A N 2.306 125.156 122.820 0.050 0.000 1.873 134 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 134 A C 2.192 179.820 177.584 0.073 0.000 1.186 134 A CA 1.392 53.476 52.037 0.078 0.000 0.616 134 A CB -1.008 18.067 19.000 0.125 0.000 0.823 134 A HN 0.552 nan 8.150 nan 0.000 0.442 135 L N 0.537 121.805 121.223 0.076 0.000 2.051 135 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 135 L C 2.101 178.922 176.870 -0.081 0.000 1.076 135 L CA 2.780 57.586 54.840 -0.058 0.000 0.758 135 L CB -1.265 40.762 42.059 -0.054 0.000 0.890 135 L HN 0.582 nan 8.230 nan 0.000 0.433 136 E N -0.277 119.900 120.200 -0.038 0.000 2.047 136 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 136 E C 2.021 178.601 176.600 -0.034 0.000 0.987 136 E CA 1.049 57.426 56.400 -0.039 0.000 0.799 136 E CB -0.130 29.556 29.700 -0.024 0.000 0.752 136 E HN 0.518 nan 8.360 nan 0.000 0.449 137 K N 0.533 120.924 120.400 -0.016 0.000 2.360 137 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 137 K C 1.818 178.405 176.600 -0.021 0.000 1.046 137 K CA 0.532 56.812 56.287 -0.013 0.000 0.940 137 K CB -0.004 32.497 32.500 0.001 0.000 0.748 137 K HN 0.043 nan 8.250 nan 0.000 0.465 138 L N 0.803 122.005 121.223 -0.035 0.000 2.529 138 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 138 L C 1.791 178.619 176.870 -0.070 0.000 1.113 138 L CA 1.114 55.924 54.840 -0.050 0.000 0.861 138 L CB -0.031 41.989 42.059 -0.064 0.000 1.012 138 L HN -0.094 nan 8.230 nan 0.000 0.461 139 K N 0.334 120.692 120.400 -0.070 0.000 2.362 139 K HA -0.012 4.308 4.320 -0.000 0.000 0.200 139 K C 1.260 177.830 176.600 -0.050 0.000 1.046 139 K CA 0.820 57.066 56.287 -0.068 0.000 0.952 139 K CB -0.029 32.435 32.500 -0.060 0.000 0.753 139 K HN 0.380 nan 8.250 nan 0.000 0.466 140 A N 1.110 123.905 122.820 -0.041 0.000 2.190 140 A HA 0.330 4.650 4.320 -0.000 0.000 0.226 140 A C -0.047 177.516 177.584 -0.035 0.000 1.402 140 A CA 0.629 52.647 52.037 -0.033 0.000 1.288 140 A CB -1.167 17.817 19.000 -0.027 0.000 0.833 140 A HN 0.473 nan 8.150 nan 0.000 0.564 141 A N -2.610 120.185 122.820 -0.041 0.000 2.197 141 A HA 0.427 4.747 4.320 -0.000 0.000 0.506 141 A C 0.760 178.317 177.584 -0.045 0.000 0.734 141 A CA 0.555 52.568 52.037 -0.040 0.000 0.468 141 A CB -1.192 17.788 19.000 -0.032 0.000 2.871 141 A HN 2.466 nan 8.150 nan 0.000 0.418 142 G N 0.389 109.157 108.800 -0.053 0.000 2.565 142 G HA2 0.933 4.893 3.960 -0.000 0.000 0.142 142 G HA3 0.933 4.893 3.960 -0.000 0.000 0.142 142 G C 0.412 175.275 174.900 -0.062 0.000 1.181 142 G CA 0.930 45.997 45.100 -0.055 0.000 1.066 142 G HN 2.274 nan 8.290 nan 0.000 0.530 143 G N -1.450 107.308 108.800 -0.070 0.000 3.016 143 G HA2 0.616 4.576 3.960 -0.000 0.000 0.270 143 G HA3 0.616 4.576 3.960 -0.000 0.000 0.270 143 G C -0.515 174.283 174.900 -0.170 0.000 1.352 143 G CA 0.576 45.630 45.100 -0.077 0.000 1.060 143 G HN 0.841 nan 8.290 nan 0.000 0.538 144 E N -0.851 119.247 120.200 -0.171 0.000 3.545 144 E HA 0.110 4.460 4.350 -0.000 0.000 0.137 144 E C -2.491 174.034 176.600 -0.125 0.000 0.961 144 E CA -0.521 55.667 56.400 -0.355 0.000 1.550 144 E CB 0.954 30.461 29.700 -0.321 0.000 1.080 144 E HN 0.206 nan 8.360 nan 0.000 0.368 145 P HA 0.032 nan 4.420 nan 0.000 0.231 145 P C 0.530 177.937 177.300 0.178 0.000 1.756 145 P CA 0.203 63.353 63.100 0.083 0.000 0.990 145 P CB 0.457 32.198 31.700 0.069 0.000 1.973 146 V N 2.518 122.560 119.914 0.214 0.000 3.254 146 V HA -0.114 4.006 4.120 -0.000 0.000 0.163 146 V C 1.618 177.805 176.094 0.154 0.000 0.803 146 V CA 0.680 63.160 62.300 0.300 0.000 1.254 146 V CB -0.607 31.369 31.823 0.254 0.000 0.935 146 V HN 0.314 nan 8.190 nan 0.000 0.363 147 L N -1.123 120.184 121.223 0.140 0.000 6.136 147 L HA -0.295 4.045 4.340 -0.000 0.000 0.053 147 L C 0.306 177.276 176.870 0.166 0.000 2.071 147 L CA 2.122 57.037 54.840 0.125 0.000 1.739 147 L CB -1.195 40.914 42.059 0.084 0.000 2.668 147 L HN 0.915 nan 8.230 nan 0.000 0.983 148 L N -2.290 119.011 121.223 0.130 0.000 0.636 148 L HA -0.165 4.175 4.340 -0.000 0.000 0.356 148 L C 0.013 176.987 176.870 0.173 0.000 0.982 148 L CA 0.720 55.650 54.840 0.150 0.000 1.223 148 L CB -0.489 41.658 42.059 0.148 0.000 0.091 148 L HN 1.007 nan 8.230 nan 0.000 0.099 149 E N -1.595 118.707 120.200 0.171 0.000 8.073 149 E HA 0.111 4.461 4.350 -0.000 0.000 0.466 149 E C -0.650 175.996 176.600 0.077 0.000 0.782 149 E CA 1.137 57.607 56.400 0.116 0.000 1.366 149 E CB -0.550 29.180 29.700 0.050 0.000 0.986 149 E HN 1.277 nan 8.360 nan 0.000 0.263 150 A N 0.000 122.859 122.820 0.065 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.066 52.037 0.049 0.000 0.836 150 A CB 0.000 19.027 19.000 0.045 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486