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 1yj9_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.710 120.876 120.200 -0.057 0.000 2.214 2 E HA 0.685 5.035 4.350 -0.000 0.000 0.274 2 E C -0.782 175.790 176.600 -0.047 0.000 0.977 2 E CA -0.455 55.911 56.400 -0.056 0.000 0.827 2 E CB 1.817 31.468 29.700 -0.083 0.000 1.130 2 E HN 0.612 nan 8.360 nan 0.000 0.394 3 A N 4.317 127.120 122.820 -0.028 0.000 2.584 3 A HA -0.067 4.253 4.320 -0.000 0.000 0.239 3 A C 0.952 178.522 177.584 -0.022 0.000 1.043 3 A CA 0.346 52.374 52.037 -0.016 0.000 0.756 3 A CB 0.060 19.054 19.000 -0.009 0.000 0.963 3 A HN 0.855 nan 8.150 nan 0.000 0.511 4 L N 2.515 123.733 121.223 -0.008 0.000 2.240 4 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 4 L C 1.838 178.710 176.870 0.004 0.000 1.106 4 L CA 1.081 55.919 54.840 -0.004 0.000 0.793 4 L CB -0.400 41.670 42.059 0.018 0.000 0.927 4 L HN 1.228 nan 8.230 nan 0.000 0.446 5 G N 0.426 109.229 108.800 0.006 0.000 2.204 5 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.244 5 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.244 5 G C 0.005 174.916 174.900 0.018 0.000 1.062 5 G CA 0.133 45.238 45.100 0.009 0.000 0.798 5 G HN 0.719 nan 8.290 nan 0.000 0.496 6 A N -0.689 122.144 122.820 0.022 0.000 2.596 6 A HA 0.541 4.861 4.320 -0.000 0.000 0.305 6 A C -0.879 176.724 177.584 0.031 0.000 1.032 6 A CA -0.382 51.673 52.037 0.030 0.000 0.776 6 A CB 0.843 19.868 19.000 0.042 0.000 1.253 6 A HN 0.201 nan 8.150 nan 0.000 0.402 7 D N 1.425 121.843 120.400 0.030 0.000 2.312 7 D HA 0.436 5.076 4.640 -0.000 0.000 0.252 7 D C -0.447 175.874 176.300 0.035 0.000 1.150 7 D CA 0.551 54.569 54.000 0.030 0.000 0.870 7 D CB 1.680 42.496 40.800 0.025 0.000 1.153 7 D HN 0.258 nan 8.370 nan 0.000 0.457 8 V N 2.901 122.836 119.914 0.035 0.000 2.417 8 V HA 0.202 4.322 4.120 -0.000 0.000 0.291 8 V C 0.533 176.643 176.094 0.028 0.000 1.024 8 V CA -0.613 61.708 62.300 0.035 0.000 0.861 8 V CB 1.992 33.835 31.823 0.034 0.000 0.985 8 V HN 0.451 nan 8.190 nan 0.000 0.436 9 T N 4.981 119.551 114.554 0.027 0.000 2.747 9 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 9 T C 0.033 174.739 174.700 0.010 0.000 0.952 9 T CA -0.281 61.831 62.100 0.020 0.000 0.983 9 T CB 0.434 69.315 68.868 0.022 0.000 0.930 9 T HN 0.686 nan 8.240 nan 0.000 0.494 10 Q N 1.550 121.347 119.800 -0.004 0.000 2.286 10 Q HA 0.334 4.674 4.340 -0.000 0.000 0.290 10 Q C 1.307 177.294 176.000 -0.023 0.000 1.049 10 Q CA 0.366 56.153 55.803 -0.027 0.000 0.923 10 Q CB 0.358 29.058 28.738 -0.063 0.000 1.183 10 Q HN 0.807 nan 8.270 nan 0.000 0.383 11 G N 2.414 111.200 108.800 -0.024 0.000 3.377 11 G HA2 0.307 4.267 3.960 -0.000 0.000 0.257 11 G HA3 0.307 4.267 3.960 -0.000 0.000 0.257 11 G C -0.233 174.650 174.900 -0.028 0.000 1.038 11 G CA -0.152 44.938 45.100 -0.016 0.000 0.809 11 G HN 0.382 nan 8.290 nan 0.000 0.526 12 L N 0.208 121.402 121.223 -0.047 0.000 2.341 12 L HA 0.651 4.991 4.340 -0.000 0.000 0.267 12 L C -0.626 176.203 176.870 -0.068 0.000 1.009 12 L CA -0.883 53.925 54.840 -0.053 0.000 0.819 12 L CB 2.431 44.454 42.059 -0.059 0.000 1.323 12 L HN 0.008 nan 8.230 nan 0.000 0.425 13 E N 0.700 120.867 120.200 -0.055 0.000 2.343 13 E HA 0.255 4.605 4.350 -0.000 0.000 0.270 13 E C -1.261 175.313 176.600 -0.045 0.000 0.895 13 E CA -1.057 55.310 56.400 -0.055 0.000 0.767 13 E CB 3.054 32.735 29.700 -0.032 0.000 1.248 13 E HN 0.341 nan 8.360 nan 0.000 0.440 14 K N 0.424 120.800 120.400 -0.040 0.000 2.466 14 K HA 0.042 4.362 4.320 -0.000 0.000 0.278 14 K C 0.617 177.208 176.600 -0.015 0.000 1.048 14 K CA 1.422 57.696 56.287 -0.022 0.000 1.088 14 K CB -0.168 32.330 32.500 -0.003 0.000 0.884 14 K HN 0.771 nan 8.250 nan 0.000 0.478 15 G N 2.285 111.076 108.800 -0.015 0.000 2.201 15 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 15 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 15 G C -0.196 174.695 174.900 -0.015 0.000 0.994 15 G CA 0.032 45.125 45.100 -0.011 0.000 0.644 15 G HN 0.626 nan 8.290 nan 0.000 0.508 16 S N 0.738 116.425 115.700 -0.020 0.000 2.564 16 S HA 0.587 5.057 4.470 -0.000 0.000 0.278 16 S C 0.433 175.020 174.600 -0.022 0.000 1.333 16 S CA -0.078 58.110 58.200 -0.021 0.000 1.048 16 S CB 1.085 64.269 63.200 -0.028 0.000 0.900 16 S HN 0.401 nan 8.310 nan 0.000 0.505 17 L N 4.663 125.874 121.223 -0.019 0.000 2.265 17 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 17 L C 0.154 177.011 176.870 -0.022 0.000 1.033 17 L CA -0.392 54.437 54.840 -0.019 0.000 0.814 17 L CB 0.294 42.344 42.059 -0.014 0.000 1.203 17 L HN 0.637 nan 8.230 nan 0.000 0.423 18 I N -0.243 120.311 120.570 -0.027 0.000 3.436 18 I HA 0.708 4.878 4.170 -0.000 0.000 0.300 18 I C 0.009 176.108 176.117 -0.030 0.000 1.131 18 I CA -0.721 60.561 61.300 -0.031 0.000 1.001 18 I CB 2.286 40.260 38.000 -0.043 0.000 1.305 18 I HN 0.426 nan 8.210 nan 0.000 0.494 19 T N -0.767 113.767 114.554 -0.033 0.000 2.867 19 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 19 T C -0.427 174.249 174.700 -0.040 0.000 1.000 19 T CA -0.599 61.482 62.100 -0.030 0.000 1.042 19 T CB 1.224 70.079 68.868 -0.023 0.000 0.973 19 T HN 0.739 nan 8.240 nan 0.000 0.465 20 C N 3.900 123.178 119.300 -0.036 0.000 2.227 20 C HA 0.648 5.108 4.460 -0.000 0.000 0.333 20 C C 1.298 176.266 174.990 -0.037 0.000 1.145 20 C CA -0.676 58.317 59.018 -0.041 0.000 1.643 20 C CB -2.340 25.378 27.740 -0.035 0.000 2.185 20 C HN 1.024 nan 8.230 nan 0.000 0.497 21 A N 5.538 128.332 122.820 -0.044 0.000 3.052 21 A HA 0.461 4.781 4.320 -0.000 0.000 0.266 21 A C 0.157 177.722 177.584 -0.032 0.000 1.855 21 A CA 0.295 52.310 52.037 -0.036 0.000 1.473 21 A CB -0.631 18.343 19.000 -0.044 0.000 1.038 21 A HN 1.030 nan 8.150 nan 0.000 0.619 22 D N -1.641 118.743 120.400 -0.026 0.000 2.809 22 D HA 0.025 4.665 4.640 -0.000 0.000 0.336 22 D C -0.004 176.285 176.300 -0.018 0.000 1.367 22 D CA -0.174 53.812 54.000 -0.023 0.000 0.815 22 D CB -0.113 40.669 40.800 -0.029 0.000 1.381 22 D HN 0.044 nan 8.370 nan 0.000 0.471 23 N N -0.928 117.762 118.700 -0.016 0.000 2.236 23 N HA -0.049 4.691 4.740 -0.000 0.000 0.196 23 N C 1.229 176.730 175.510 -0.014 0.000 1.114 23 N CA 0.917 53.959 53.050 -0.013 0.000 0.859 23 N CB -0.354 38.127 38.487 -0.010 0.000 0.982 23 N HN 0.624 nan 8.380 nan 0.000 0.493 24 T N -2.258 112.286 114.554 -0.017 0.000 2.795 24 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 24 T C 1.631 176.322 174.700 -0.015 0.000 1.056 24 T CA 2.243 64.332 62.100 -0.017 0.000 1.141 24 T CB -0.711 68.143 68.868 -0.022 0.000 0.840 24 T HN 0.507 nan 8.240 nan 0.000 0.493 25 G N 0.476 109.267 108.800 -0.014 0.000 2.205 25 G HA2 0.173 4.133 3.960 -0.000 0.000 0.180 25 G HA3 0.173 4.133 3.960 -0.000 0.000 0.180 25 G C 0.134 175.026 174.900 -0.014 0.000 1.004 25 G CA -0.168 44.924 45.100 -0.012 0.000 0.670 25 G HN 1.289 nan 8.290 nan 0.000 0.496 26 A N 0.412 123.222 122.820 -0.017 0.000 2.260 26 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 26 A C 1.063 178.635 177.584 -0.019 0.000 1.254 26 A CA 0.225 52.251 52.037 -0.019 0.000 0.874 26 A CB 0.544 19.530 19.000 -0.023 0.000 1.153 26 A HN 0.375 nan 8.150 nan 0.000 0.527 27 R N 1.403 121.893 120.500 -0.017 0.000 2.024 27 R HA 0.137 4.477 4.340 -0.000 0.000 0.216 27 R C 0.517 176.805 176.300 -0.018 0.000 1.259 27 R CA 0.497 56.588 56.100 -0.016 0.000 1.001 27 R CB -0.076 30.217 30.300 -0.012 0.000 0.881 27 R HN 0.829 nan 8.270 nan 0.000 0.459 28 E N 1.461 121.651 120.200 -0.017 0.000 2.197 28 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 28 E C -1.018 175.569 176.600 -0.021 0.000 0.995 28 E CA -0.270 56.118 56.400 -0.018 0.000 0.808 28 E CB 0.888 30.579 29.700 -0.014 0.000 1.093 28 E HN 0.086 nan 8.360 nan 0.000 0.394 29 L N 3.561 124.769 121.223 -0.026 0.000 2.319 29 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 29 L C -0.254 176.600 176.870 -0.026 0.000 1.011 29 L CA -1.021 53.802 54.840 -0.028 0.000 0.818 29 L CB 1.872 43.909 42.059 -0.037 0.000 1.316 29 L HN 0.506 nan 8.230 nan 0.000 0.432 30 K N 1.467 121.853 120.400 -0.024 0.000 2.463 30 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 30 K C -1.245 175.341 176.600 -0.023 0.000 0.942 30 K CA -0.577 55.697 56.287 -0.021 0.000 0.814 30 K CB 1.936 34.427 32.500 -0.016 0.000 1.122 30 K HN 0.349 nan 8.250 nan 0.000 0.425 31 V N 6.400 126.298 119.914 -0.026 0.000 2.655 31 V HA 0.026 4.146 4.120 -0.000 0.000 0.300 31 V C 1.260 177.344 176.094 -0.018 0.000 1.044 31 V CA 0.482 62.765 62.300 -0.028 0.000 1.095 31 V CB 0.798 32.599 31.823 -0.037 0.000 0.952 31 V HN 0.837 nan 8.190 nan 0.000 0.485 32 I N 1.538 122.101 120.570 -0.012 0.000 4.033 32 I HA 0.172 4.342 4.170 -0.000 0.000 0.296 32 I C 0.670 176.792 176.117 0.009 0.000 1.210 32 I CA 0.530 61.829 61.300 -0.001 0.000 1.341 32 I CB 0.881 38.882 38.000 0.002 0.000 1.369 32 I HN 0.637 nan 8.210 nan 0.000 0.453 33 S N -0.280 115.428 115.700 0.012 0.000 2.625 33 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 33 S C -0.921 173.699 174.600 0.034 0.000 1.161 33 S CA -0.481 57.739 58.200 0.032 0.000 0.820 33 S CB 3.118 66.346 63.200 0.047 0.000 1.137 33 S HN -0.182 nan 8.310 nan 0.000 0.470 34 V N 2.279 122.230 119.914 0.062 0.000 2.376 34 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 34 V C -0.243 175.941 176.094 0.151 0.000 1.015 34 V CA -0.622 61.721 62.300 0.070 0.000 0.834 34 V CB 0.894 32.697 31.823 -0.033 0.000 1.001 34 V HN 0.964 nan 8.190 nan 0.000 0.428 35 H N 3.864 122.972 119.070 0.063 0.000 3.115 35 H HA 0.260 4.816 4.556 0.000 0.000 0.324 35 H C 1.433 176.824 175.328 0.106 0.000 1.007 35 H CA 2.077 58.170 56.048 0.074 0.000 1.385 35 H CB 0.656 30.456 29.762 0.063 0.000 1.351 35 H HN 1.046 nan 8.280 nan 0.000 0.592 36 G N 3.079 111.687 108.800 -0.321 0.000 2.205 36 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 36 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 36 G C -0.010 174.903 174.900 0.022 0.000 0.977 36 G CA 0.842 45.855 45.100 -0.144 0.000 0.652 36 G HN 0.794 nan 8.290 nan 0.000 0.539 37 Y N 1.819 122.092 120.300 -0.046 0.000 2.323 37 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 37 Y C 0.301 176.186 175.900 -0.024 0.000 1.092 37 Y CA -0.615 57.475 58.100 -0.017 0.000 1.150 37 Y CB 1.687 40.149 38.460 0.004 0.000 1.200 37 Y HN 0.553 nan 8.280 nan 0.000 0.472 38 S N 3.831 119.033 115.700 -0.830 0.000 2.614 38 S HA 0.756 5.226 4.470 -0.000 0.000 0.288 38 S C -0.128 173.898 174.600 -0.956 0.000 1.137 38 S CA -0.355 57.473 58.200 -0.621 0.000 0.992 38 S CB 1.308 64.326 63.200 -0.303 0.000 1.026 38 S HN 1.051 nan 8.310 nan 0.000 0.486 39 G N 0.973 109.399 108.800 -0.623 0.000 2.928 39 G HA2 0.655 4.615 3.960 -0.000 0.000 0.163 39 G HA3 0.655 4.615 3.960 -0.000 0.000 0.163 39 G C -0.372 174.443 174.900 -0.142 0.000 1.573 39 G CA -0.260 44.647 45.100 -0.323 0.000 1.084 39 G HN 1.006 nan 8.290 nan 0.000 0.569 40 T N -1.136 113.397 114.554 -0.035 0.000 2.932 40 T HA 0.388 4.738 4.350 -0.000 0.000 0.318 40 T C -0.709 173.992 174.700 0.001 0.000 1.265 40 T CA -0.645 61.442 62.100 -0.023 0.000 1.036 40 T CB 1.388 70.250 68.868 -0.010 0.000 1.209 40 T HN 0.582 nan 8.240 nan 0.000 0.484 41 K N 3.082 123.479 120.400 -0.004 0.000 2.513 41 K HA -0.128 4.192 4.320 -0.000 0.000 0.275 41 K C 0.589 177.196 176.600 0.013 0.000 1.025 41 K CA 1.054 57.343 56.287 0.004 0.000 1.125 41 K CB -0.001 32.498 32.500 -0.000 0.000 0.843 41 K HN 0.702 nan 8.250 nan 0.000 0.486 42 N N 0.776 119.486 118.700 0.016 0.000 2.951 42 N HA -0.239 4.501 4.740 -0.000 0.000 0.213 42 N C -0.286 175.242 175.510 0.029 0.000 0.877 42 N CA 1.384 54.446 53.050 0.020 0.000 1.042 42 N CB -0.850 37.646 38.487 0.015 0.000 1.005 42 N HN 0.766 nan 8.380 nan 0.000 0.604 43 R N 2.204 122.728 120.500 0.040 0.000 2.370 43 R HA 0.241 4.581 4.340 -0.000 0.000 0.309 43 R C 0.185 176.531 176.300 0.076 0.000 1.059 43 R CA -0.161 55.975 56.100 0.061 0.000 0.981 43 R CB 0.228 30.577 30.300 0.082 0.000 0.972 43 R HN 0.144 nan 8.270 nan 0.000 0.437 44 L N 7.657 128.915 121.223 0.058 0.000 2.361 44 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 44 L C -1.583 175.322 176.870 0.059 0.000 1.113 44 L CA -2.051 52.818 54.840 0.049 0.000 0.849 44 L CB 0.489 42.561 42.059 0.022 0.000 1.155 44 L HN 0.535 nan 8.230 nan 0.000 0.452 45 P HA -0.036 nan 4.420 nan 0.000 0.258 45 P C -0.962 176.214 177.300 -0.207 0.000 1.172 45 P CA 0.201 63.331 63.100 0.051 0.000 0.762 45 P CB 0.241 32.026 31.700 0.142 0.000 0.764 46 K N 2.333 122.445 120.400 -0.481 0.000 2.123 46 K HA 0.824 5.144 4.320 -0.000 0.000 0.259 46 K C -0.783 175.574 176.600 -0.405 0.000 0.960 46 K CA -1.142 54.931 56.287 -0.357 0.000 0.872 46 K CB 1.888 34.254 32.500 -0.224 0.000 1.079 46 K HN 0.380 nan 8.250 nan 0.000 0.440 47 A N 1.429 124.120 122.820 -0.215 0.000 2.475 47 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 47 A C -0.678 176.850 177.584 -0.094 0.000 1.059 47 A CA -0.394 51.550 52.037 -0.155 0.000 0.710 47 A CB 1.985 20.913 19.000 -0.120 0.000 1.288 47 A HN 0.916 nan 8.150 nan 0.000 0.408 48 G N -0.324 108.437 108.800 -0.066 0.000 2.827 48 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 48 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 48 G C -0.953 173.928 174.900 -0.031 0.000 1.362 48 G CA -0.910 44.164 45.100 -0.042 0.000 0.809 48 G HN 0.788 nan 8.290 nan 0.000 0.522 49 L N 0.739 121.946 121.223 -0.028 0.000 2.559 49 L HA 0.285 4.625 4.340 -0.000 0.000 0.282 49 L C 1.716 178.605 176.870 0.031 0.000 1.232 49 L CA 1.908 56.732 54.840 -0.027 0.000 0.885 49 L CB 0.646 42.687 42.059 -0.030 0.000 1.131 49 L HN 1.410 nan 8.230 nan 0.000 0.498 50 G N 1.757 110.600 108.800 0.072 0.000 2.205 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 50 G C 0.129 175.173 174.900 0.241 0.000 0.980 50 G CA -0.040 45.176 45.100 0.194 0.000 0.632 50 G HN 0.629 nan 8.290 nan 0.000 0.533 51 D N 0.338 120.805 120.400 0.112 0.000 2.283 51 D HA 0.427 5.067 4.640 -0.000 0.000 0.248 51 D C 0.276 176.598 176.300 0.037 0.000 1.072 51 D CA 0.012 54.070 54.000 0.097 0.000 0.929 51 D CB 1.297 42.115 40.800 0.030 0.000 1.182 51 D HN 0.291 nan 8.370 nan 0.000 0.433 52 K N 2.626 123.063 120.400 0.063 0.000 2.316 52 K HA 0.362 4.682 4.320 -0.000 0.000 0.267 52 K C -0.273 176.330 176.600 0.006 0.000 1.025 52 K CA -0.508 55.746 56.287 -0.054 0.000 0.896 52 K CB 0.362 32.822 32.500 -0.068 0.000 1.124 52 K HN 0.465 nan 8.250 nan 0.000 0.451 53 I N 0.049 120.592 120.570 -0.044 0.000 2.863 53 I HA 0.492 4.662 4.170 -0.000 0.000 0.311 53 I C -0.360 175.746 176.117 -0.018 0.000 1.026 53 I CA -0.740 60.552 61.300 -0.014 0.000 1.077 53 I CB 2.119 40.095 38.000 -0.040 0.000 1.262 53 I HN 0.268 nan 8.210 nan 0.000 0.461 54 T N 3.322 117.878 114.554 0.005 0.000 2.922 54 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 54 T C -0.155 174.537 174.700 -0.014 0.000 1.005 54 T CA -0.355 61.746 62.100 0.002 0.000 1.061 54 T CB 1.802 70.683 68.868 0.021 0.000 1.007 54 T HN 0.486 nan 8.240 nan 0.000 0.502 55 V N 0.846 120.749 119.914 -0.019 0.000 3.188 55 V HA 0.735 4.855 4.120 -0.000 0.000 0.305 55 V C -0.494 175.589 176.094 -0.018 0.000 1.232 55 V CA -1.020 61.266 62.300 -0.023 0.000 1.043 55 V CB 2.338 34.139 31.823 -0.036 0.000 1.068 55 V HN 0.831 nan 8.190 nan 0.000 0.439 56 S N 0.483 116.173 115.700 -0.018 0.000 2.500 56 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 56 S C -0.920 173.670 174.600 -0.017 0.000 1.092 56 S CA -0.457 57.734 58.200 -0.014 0.000 1.030 56 S CB 1.629 64.823 63.200 -0.011 0.000 1.031 56 S HN 0.577 nan 8.310 nan 0.000 0.483 57 V N 5.832 125.737 119.914 -0.016 0.000 2.427 57 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 57 V C 1.193 177.279 176.094 -0.013 0.000 1.046 57 V CA 0.047 62.337 62.300 -0.016 0.000 0.970 57 V CB 0.582 32.396 31.823 -0.016 0.000 1.001 57 V HN 1.073 nan 8.190 nan 0.000 0.476 58 T N 3.829 118.375 114.554 -0.014 0.000 2.901 58 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 58 T C 0.620 175.314 174.700 -0.010 0.000 1.035 58 T CA 0.778 62.871 62.100 -0.011 0.000 1.142 58 T CB 0.143 69.004 68.868 -0.012 0.000 0.869 58 T HN 0.546 nan 8.240 nan 0.000 0.442 59 K N 0.140 120.533 120.400 -0.011 0.000 2.385 59 K HA 0.631 4.951 4.320 -0.000 0.000 0.248 59 K C -0.245 176.348 176.600 -0.011 0.000 0.955 59 K CA -0.756 55.525 56.287 -0.010 0.000 0.816 59 K CB 2.573 35.067 32.500 -0.010 0.000 1.250 59 K HN 0.334 nan 8.250 nan 0.000 0.434 60 G N 0.060 108.854 108.800 -0.009 0.000 2.346 60 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.294 60 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.294 60 G C -0.780 174.115 174.900 -0.008 0.000 1.294 60 G CA -0.693 44.402 45.100 -0.010 0.000 0.962 60 G HN 0.661 nan 8.290 nan 0.000 0.508 61 T N -0.383 114.166 114.554 -0.008 0.000 2.933 61 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 61 T C -1.006 173.690 174.700 -0.007 0.000 1.045 61 T CA 0.316 62.412 62.100 -0.007 0.000 1.143 61 T CB 1.167 70.030 68.868 -0.007 0.000 1.003 61 T HN 0.295 nan 8.240 nan 0.000 0.540 62 P HA -0.161 nan 4.420 nan 0.000 0.218 62 P C 1.550 178.847 177.300 -0.006 0.000 1.146 62 P CA 1.025 64.122 63.100 -0.005 0.000 0.820 62 P CB 0.096 31.794 31.700 -0.004 0.000 0.778 63 E N -0.987 119.209 120.200 -0.006 0.000 2.031 63 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 63 E C 1.847 178.442 176.600 -0.008 0.000 0.994 63 E CA 1.259 57.655 56.400 -0.006 0.000 0.800 63 E CB -0.879 28.817 29.700 -0.006 0.000 0.752 63 E HN 0.293 nan 8.360 nan 0.000 0.447 64 M N 0.460 120.055 119.600 -0.009 0.000 2.447 64 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 64 M C 0.853 177.146 176.300 -0.011 0.000 1.095 64 M CA 0.331 55.625 55.300 -0.011 0.000 1.125 64 M CB -0.435 32.157 32.600 -0.013 0.000 1.389 64 M HN -0.097 nan 8.290 nan 0.000 0.459 65 R N 1.026 121.520 120.500 -0.009 0.000 2.585 65 R HA 0.025 4.365 4.340 -0.000 0.000 0.275 65 R C 0.543 176.839 176.300 -0.008 0.000 1.018 65 R CA 0.377 56.471 56.100 -0.009 0.000 1.072 65 R CB 0.376 30.672 30.300 -0.007 0.000 0.953 65 R HN 0.293 nan 8.270 nan 0.000 0.419 66 R N -0.011 120.484 120.500 -0.008 0.000 3.653 66 R HA -0.221 4.119 4.340 -0.000 0.000 0.485 66 R C -0.427 175.869 176.300 -0.007 0.000 0.840 66 R CA 1.141 57.237 56.100 -0.007 0.000 1.409 66 R CB -1.059 29.238 30.300 -0.005 0.000 2.089 66 R HN 0.696 nan 8.270 nan 0.000 0.482 67 Q N 0.905 120.699 119.800 -0.009 0.000 2.340 67 Q HA 0.372 4.712 4.340 -0.000 0.000 0.249 67 Q C -0.231 175.763 176.000 -0.010 0.000 0.957 67 Q CA -0.119 55.678 55.803 -0.009 0.000 0.882 67 Q CB 1.680 30.412 28.738 -0.010 0.000 1.235 67 Q HN -0.073 nan 8.270 nan 0.000 0.439 68 V N 4.889 124.799 119.914 -0.008 0.000 2.304 68 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 68 V C 0.037 176.125 176.094 -0.010 0.000 1.036 68 V CA -0.086 62.209 62.300 -0.008 0.000 0.840 68 V CB -0.062 31.759 31.823 -0.003 0.000 1.036 68 V HN 0.580 nan 8.190 nan 0.000 0.466 69 L N 2.971 124.184 121.223 -0.017 0.000 2.578 69 L HA 0.707 5.047 4.340 -0.000 0.000 0.259 69 L C 0.134 176.987 176.870 -0.028 0.000 1.082 69 L CA -0.819 54.007 54.840 -0.023 0.000 0.843 69 L CB 1.133 43.174 42.059 -0.030 0.000 1.535 69 L HN 0.484 nan 8.230 nan 0.000 0.510 70 E N 0.089 120.264 120.200 -0.042 0.000 2.279 70 E HA 0.586 4.936 4.350 -0.000 0.000 0.252 70 E C -1.393 175.149 176.600 -0.095 0.000 0.894 70 E CA -0.371 55.995 56.400 -0.056 0.000 0.785 70 E CB 1.636 31.308 29.700 -0.047 0.000 1.237 70 E HN 0.645 nan 8.360 nan 0.000 0.418 71 A N 2.935 125.689 122.820 -0.110 0.000 2.352 71 A HA 0.832 5.152 4.320 -0.000 0.000 0.299 71 A C -0.893 176.553 177.584 -0.230 0.000 1.160 71 A CA -0.583 51.362 52.037 -0.153 0.000 0.933 71 A CB 1.406 20.335 19.000 -0.118 0.000 1.387 71 A HN 0.372 nan 8.150 nan 0.000 0.487 72 V N -0.204 119.545 119.914 -0.275 0.000 2.709 72 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 72 V C -0.556 175.399 176.094 -0.232 0.000 1.062 72 V CA -0.625 61.452 62.300 -0.371 0.000 0.901 72 V CB 1.751 33.170 31.823 -0.675 0.000 1.003 72 V HN 0.590 nan 8.190 nan 0.000 0.425 73 V N 5.302 125.111 119.914 -0.175 0.000 2.397 73 V HA 0.082 4.202 4.120 -0.000 0.000 0.262 73 V C 0.978 176.988 176.094 -0.139 0.000 1.047 73 V CA 0.366 62.586 62.300 -0.134 0.000 1.003 73 V CB 1.052 32.816 31.823 -0.098 0.000 1.037 73 V HN 0.773 nan 8.190 nan 0.000 0.480 74 V N 5.552 125.364 119.914 -0.170 0.000 2.992 74 V HA 0.192 4.312 4.120 -0.000 0.000 0.250 74 V C 0.952 176.814 176.094 -0.387 0.000 1.090 74 V CA 1.104 63.287 62.300 -0.195 0.000 1.101 74 V CB -0.282 31.451 31.823 -0.149 0.000 0.743 74 V HN 0.805 nan 8.190 nan 0.000 0.468 75 R N -0.121 120.119 120.500 -0.433 0.000 2.710 75 R HA 0.642 4.982 4.340 -0.000 0.000 0.270 75 R C -1.387 174.676 176.300 -0.396 0.000 1.021 75 R CA -0.598 55.041 56.100 -0.769 0.000 0.889 75 R CB 2.131 32.001 30.300 -0.717 0.000 1.243 75 R HN 0.400 nan 8.270 nan 0.000 0.464 76 Q N 0.465 120.081 119.800 -0.307 0.000 2.435 76 Q HA 0.425 4.765 4.340 -0.000 0.000 0.282 76 Q C -0.408 175.651 176.000 0.099 0.000 1.020 76 Q CA -1.069 54.698 55.803 -0.060 0.000 0.820 76 Q CB 2.096 30.806 28.738 -0.047 0.000 1.436 76 Q HN 0.453 nan 8.270 nan 0.000 0.395 77 R N 0.254 120.800 120.500 0.077 0.000 2.115 77 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 77 R C 0.187 176.541 176.300 0.090 0.000 1.100 77 R CA 0.715 56.874 56.100 0.098 0.000 0.980 77 R CB 0.012 30.345 30.300 0.056 0.000 0.875 77 R HN 0.421 nan 8.270 nan 0.000 0.445 78 K N 1.988 122.428 120.400 0.067 0.000 2.350 78 K HA 0.107 4.427 4.320 -0.000 0.000 0.279 78 K C -2.457 174.190 176.600 0.078 0.000 1.027 78 K CA -2.082 54.237 56.287 0.055 0.000 0.969 78 K CB 0.680 33.200 32.500 0.033 0.000 0.954 78 K HN -0.227 nan 8.250 nan 0.000 0.474 79 P HA 0.059 nan 4.420 nan 0.000 0.268 79 P C -0.766 176.573 177.300 0.065 0.000 1.208 79 P CA 0.054 63.191 63.100 0.061 0.000 0.777 79 P CB 0.317 32.036 31.700 0.033 0.000 0.875 80 I N -1.791 118.823 120.570 0.073 0.000 2.769 80 I HA 0.645 4.815 4.170 -0.000 0.000 0.298 80 I C -0.752 175.395 176.117 0.050 0.000 1.128 80 I CA -1.487 59.854 61.300 0.068 0.000 1.031 80 I CB 2.895 40.954 38.000 0.098 0.000 1.235 80 I HN 0.113 nan 8.210 nan 0.000 0.423 81 R N 4.486 125.009 120.500 0.039 0.000 2.346 81 R HA 0.580 4.920 4.340 -0.000 0.000 0.311 81 R C -0.750 175.567 176.300 0.028 0.000 0.983 81 R CA -0.587 55.530 56.100 0.028 0.000 0.880 81 R CB 1.355 31.668 30.300 0.022 0.000 1.100 81 R HN 0.786 nan 8.270 nan 0.000 0.453 82 R N 3.783 124.296 120.500 0.023 0.000 2.596 82 R HA 0.263 4.603 4.340 -0.000 0.000 0.267 82 R C -1.707 174.602 176.300 0.014 0.000 1.026 82 R CA -2.007 54.105 56.100 0.021 0.000 1.087 82 R CB 0.859 31.171 30.300 0.019 0.000 1.132 82 R HN 0.474 nan 8.270 nan 0.000 0.531 83 P HA -0.237 nan 4.420 nan 0.000 0.217 83 P C 0.388 177.693 177.300 0.007 0.000 1.151 83 P CA 1.473 64.578 63.100 0.009 0.000 0.849 83 P CB 0.081 31.786 31.700 0.008 0.000 0.787 84 D N -1.976 118.427 120.400 0.006 0.000 2.352 84 D HA -0.005 4.635 4.640 -0.000 0.000 0.232 84 D C 1.472 177.774 176.300 0.003 0.000 1.055 84 D CA 0.956 54.958 54.000 0.003 0.000 0.891 84 D CB -0.613 40.187 40.800 0.001 0.000 0.897 84 D HN 0.276 nan 8.370 nan 0.000 0.529 85 G N 0.070 108.872 108.800 0.005 0.000 2.336 85 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.233 85 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.233 85 G C 0.595 175.497 174.900 0.003 0.000 1.053 85 G CA 0.309 45.412 45.100 0.004 0.000 0.625 85 G HN 0.476 nan 8.290 nan 0.000 0.511 86 T N 4.087 118.641 114.554 -0.000 0.000 2.934 86 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 86 T C 0.793 175.491 174.700 -0.003 0.000 1.042 86 T CA 0.187 62.285 62.100 -0.005 0.000 1.145 86 T CB 0.700 69.562 68.868 -0.010 0.000 0.982 86 T HN 0.413 nan 8.240 nan 0.000 0.544 87 R N 1.741 122.237 120.500 -0.006 0.000 2.532 87 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 87 R C -0.750 175.538 176.300 -0.020 0.000 1.032 87 R CA -0.703 55.396 56.100 -0.002 0.000 1.089 87 R CB 0.927 31.228 30.300 0.001 0.000 1.098 87 R HN 0.400 nan 8.270 nan 0.000 0.526 88 V N 2.192 122.098 119.914 -0.012 0.000 2.567 88 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 88 V C -0.443 175.625 176.094 -0.043 0.000 1.047 88 V CA -0.957 61.302 62.300 -0.070 0.000 0.880 88 V CB 1.773 33.556 31.823 -0.067 0.000 1.009 88 V HN 0.735 nan 8.190 nan 0.000 0.429 89 K N 3.460 123.790 120.400 -0.115 0.000 2.316 89 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 89 K C -1.433 175.091 176.600 -0.128 0.000 0.934 89 K CA -0.657 55.630 56.287 0.000 0.000 0.802 89 K CB 2.324 34.840 32.500 0.027 0.000 1.171 89 K HN 0.260 nan 8.250 nan 0.000 0.426 90 F N 0.809 120.760 119.950 0.001 0.000 2.410 90 F HA 0.210 4.737 4.527 -0.000 0.000 0.324 90 F C 1.959 177.758 175.800 -0.001 0.000 1.093 90 F CA -0.854 57.146 58.000 -0.000 0.000 1.028 90 F CB 0.782 39.782 39.000 -0.000 0.000 1.309 90 F HN 0.757 nan 8.300 nan 0.000 0.499 91 E N 0.228 120.550 120.200 0.203 0.000 2.107 91 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 91 E C -0.390 176.267 176.600 0.095 0.000 0.982 91 E CA 1.279 57.743 56.400 0.106 0.000 0.809 91 E CB -0.117 29.631 29.700 0.079 0.000 0.756 91 E HN 0.770 nan 8.360 nan 0.000 0.459 92 D N -1.210 119.257 120.400 0.111 0.000 2.812 92 D HA 0.162 4.802 4.640 -0.000 0.000 0.318 92 D C -0.764 175.551 176.300 0.024 0.000 1.234 92 D CA -0.784 53.249 54.000 0.055 0.000 0.989 92 D CB -0.184 40.635 40.800 0.031 0.000 1.442 92 D HN -0.165 nan 8.370 nan 0.000 0.537 93 N N -0.405 118.288 118.700 -0.012 0.000 2.424 93 N HA 0.634 5.374 4.740 -0.000 0.000 0.271 93 N C -0.969 174.500 175.510 -0.068 0.000 0.985 93 N CA -0.495 52.524 53.050 -0.052 0.000 0.921 93 N CB 1.852 40.314 38.487 -0.041 0.000 1.149 93 N HN 0.630 nan 8.380 nan 0.000 0.492 94 A N 0.942 123.697 122.820 -0.110 0.000 2.435 94 A HA 0.898 5.218 4.320 -0.000 0.000 0.304 94 A C -1.110 176.404 177.584 -0.116 0.000 1.064 94 A CA -0.685 51.293 52.037 -0.099 0.000 0.727 94 A CB 1.692 20.638 19.000 -0.091 0.000 1.284 94 A HN 0.689 nan 8.150 nan 0.000 0.415 95 A N 0.460 123.222 122.820 -0.097 0.000 2.469 95 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 95 A C -1.319 176.205 177.584 -0.099 0.000 1.098 95 A CA -0.538 51.434 52.037 -0.109 0.000 0.737 95 A CB 1.627 20.567 19.000 -0.101 0.000 1.312 95 A HN 1.375 nan 8.150 nan 0.000 0.414 96 V N 2.713 122.556 119.914 -0.118 0.000 2.407 96 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 96 V C -0.024 176.001 176.094 -0.115 0.000 1.018 96 V CA -0.286 61.953 62.300 -0.103 0.000 0.842 96 V CB 1.193 32.956 31.823 -0.100 0.000 0.996 96 V HN 0.769 nan 8.190 nan 0.000 0.426 97 I N 4.907 125.425 120.570 -0.087 0.000 2.815 97 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 97 I C -0.048 176.015 176.117 -0.090 0.000 1.209 97 I CA 0.649 61.899 61.300 -0.083 0.000 1.431 97 I CB 0.500 38.465 38.000 -0.058 0.000 1.351 97 I HN 0.283 nan 8.210 nan 0.000 0.585 98 V N 4.044 123.900 119.914 -0.097 0.000 3.078 98 V HA 0.270 4.390 4.120 -0.000 0.000 0.311 98 V C -0.530 175.525 176.094 -0.066 0.000 1.138 98 V CA -0.789 61.455 62.300 -0.093 0.000 1.007 98 V CB 2.244 33.978 31.823 -0.149 0.000 1.045 98 V HN 0.916 nan 8.190 nan 0.000 0.432 99 D N 0.223 120.595 120.400 -0.046 0.000 2.539 99 D HA 0.236 4.876 4.640 -0.000 0.000 0.280 99 D C 0.736 177.020 176.300 -0.028 0.000 1.208 99 D CA -0.393 53.589 54.000 -0.031 0.000 1.088 99 D CB 0.513 41.302 40.800 -0.019 0.000 1.149 99 D HN 0.527 nan 8.370 nan 0.000 0.596 100 E N -1.072 119.119 120.200 -0.015 0.000 2.409 100 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 100 E C 0.408 177.006 176.600 -0.003 0.000 1.024 100 E CA 0.478 56.873 56.400 -0.009 0.000 0.861 100 E CB -0.238 29.462 29.700 0.000 0.000 0.788 100 E HN 0.349 nan 8.360 nan 0.000 0.521 101 N N 0.787 119.487 118.700 0.000 0.000 2.214 101 N HA 0.017 4.757 4.740 -0.000 0.000 0.214 101 N C -0.589 174.938 175.510 0.027 0.000 1.132 101 N CA 0.154 53.212 53.050 0.012 0.000 0.856 101 N CB 0.766 39.260 38.487 0.011 0.000 1.020 101 N HN 0.158 nan 8.380 nan 0.000 0.509 102 E N 0.345 120.555 120.200 0.018 0.000 2.868 102 E HA -0.134 4.216 4.350 -0.000 0.000 0.278 102 E C -1.216 175.403 176.600 0.033 0.000 1.009 102 E CA 0.561 56.986 56.400 0.041 0.000 0.856 102 E CB -1.173 28.630 29.700 0.173 0.000 1.428 102 E HN 0.343 nan 8.360 nan 0.000 0.423 103 D N 1.495 121.898 120.400 0.005 0.000 2.256 103 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 103 D C -2.212 174.076 176.300 -0.019 0.000 1.062 103 D CA -1.802 52.200 54.000 0.003 0.000 0.832 103 D CB 1.051 41.854 40.800 0.005 0.000 1.135 103 D HN -0.111 nan 8.370 nan 0.000 0.484 104 P HA -0.058 nan 4.420 nan 0.000 0.258 104 P C 0.833 178.116 177.300 -0.028 0.000 1.187 104 P CA 0.040 63.119 63.100 -0.034 0.000 0.767 104 P CB 1.112 32.797 31.700 -0.026 0.000 0.770 105 R N 3.490 123.970 120.500 -0.034 0.000 2.091 105 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 105 R C 1.278 177.565 176.300 -0.021 0.000 1.136 105 R CA 1.623 57.707 56.100 -0.027 0.000 0.959 105 R CB -0.575 29.706 30.300 -0.031 0.000 0.856 105 R HN 0.612 nan 8.270 nan 0.000 0.437 106 G N -1.365 107.421 108.800 -0.024 0.000 2.616 106 G HA2 0.088 4.048 3.960 -0.000 0.000 0.268 106 G HA3 0.088 4.048 3.960 -0.000 0.000 0.268 106 G C 0.350 175.241 174.900 -0.014 0.000 1.213 106 G CA -0.217 44.871 45.100 -0.019 0.000 0.926 106 G HN 0.197 nan 8.290 nan 0.000 0.523 107 T N 0.076 114.624 114.554 -0.011 0.000 2.937 107 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 107 T C 0.544 175.241 174.700 -0.006 0.000 1.051 107 T CA 1.367 63.463 62.100 -0.007 0.000 1.141 107 T CB -0.172 68.693 68.868 -0.005 0.000 0.879 107 T HN 0.739 nan 8.240 nan 0.000 0.459 108 E N 0.566 120.762 120.200 -0.007 0.000 2.356 108 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 108 E C -1.500 175.095 176.600 -0.008 0.000 0.904 108 E CA -0.813 55.584 56.400 -0.005 0.000 0.757 108 E CB 1.657 31.356 29.700 -0.002 0.000 1.232 108 E HN 0.093 nan 8.360 nan 0.000 0.442 109 L N 2.222 123.442 121.223 -0.006 0.000 2.292 109 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 109 L C 0.218 177.087 176.870 -0.002 0.000 1.065 109 L CA -0.735 54.100 54.840 -0.008 0.000 0.806 109 L CB 0.636 42.691 42.059 -0.007 0.000 1.175 109 L HN 0.412 nan 8.230 nan 0.000 0.431 110 K N 1.594 121.991 120.400 -0.005 0.000 2.090 110 K HA 0.624 4.944 4.320 -0.000 0.000 0.249 110 K C 0.435 177.041 176.600 0.009 0.000 0.995 110 K CA -0.292 55.996 56.287 0.001 0.000 0.914 110 K CB 1.278 33.777 32.500 -0.002 0.000 1.057 110 K HN 0.768 nan 8.250 nan 0.000 0.462 111 G N 1.749 110.561 108.800 0.019 0.000 2.960 111 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.267 111 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.267 111 G C -2.284 172.646 174.900 0.049 0.000 1.492 111 G CA -0.778 44.344 45.100 0.037 0.000 0.953 111 G HN 0.450 nan 8.290 nan 0.000 0.555 112 P HA 0.605 nan 4.420 nan 0.000 0.302 112 P C 0.252 177.617 177.300 0.109 0.000 1.301 112 P CA -0.167 63.003 63.100 0.116 0.000 0.745 112 P CB 0.724 32.529 31.700 0.174 0.000 1.331 113 I N -2.197 118.461 120.570 0.147 0.000 2.908 113 I HA 0.366 4.536 4.170 -0.000 0.000 0.300 113 I C -0.395 175.832 176.117 0.183 0.000 1.385 113 I CA -1.327 60.020 61.300 0.080 0.000 1.004 113 I CB 2.089 40.115 38.000 0.042 0.000 1.309 113 I HN 0.303 nan 8.210 nan 0.000 0.449 114 A N 3.792 126.689 122.820 0.130 0.000 2.371 114 A HA 0.385 4.705 4.320 -0.000 0.000 0.257 114 A C 1.276 178.944 177.584 0.139 0.000 1.089 114 A CA -0.285 51.908 52.037 0.260 0.000 0.794 114 A CB 0.458 19.590 19.000 0.221 0.000 1.029 114 A HN 0.956 nan 8.150 nan 0.000 0.488 115 R N 0.869 121.444 120.500 0.125 0.000 2.073 115 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 115 R C 0.907 177.244 176.300 0.062 0.000 1.134 115 R CA 1.928 58.074 56.100 0.078 0.000 0.952 115 R CB -0.602 29.734 30.300 0.060 0.000 0.850 115 R HN 0.680 nan 8.270 nan 0.000 0.433 116 E N 1.128 121.366 120.200 0.064 0.000 2.233 116 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 116 E C 2.006 178.631 176.600 0.042 0.000 1.004 116 E CA 1.549 57.976 56.400 0.044 0.000 0.819 116 E CB -0.259 29.471 29.700 0.050 0.000 0.738 116 E HN 0.211 nan 8.360 nan 0.000 0.478 117 V N 0.802 120.761 119.914 0.074 0.000 2.332 117 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 117 V C 2.245 178.402 176.094 0.105 0.000 1.055 117 V CA 1.749 64.127 62.300 0.131 0.000 1.038 117 V CB -0.986 30.917 31.823 0.132 0.000 0.651 117 V HN 0.404 nan 8.190 nan 0.000 0.450 118 A N -0.541 122.318 122.820 0.064 0.000 1.869 118 A HA -0.362 3.958 4.320 -0.000 0.000 0.218 118 A C 2.142 179.711 177.584 -0.026 0.000 1.203 118 A CA 2.313 54.371 52.037 0.036 0.000 0.638 118 A CB -0.719 18.298 19.000 0.028 0.000 0.831 118 A HN 0.620 nan 8.150 nan 0.000 0.450 119 Q N -1.394 118.379 119.800 -0.045 0.000 2.376 119 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 119 Q C 2.116 178.000 176.000 -0.193 0.000 0.986 119 Q CA 1.491 57.242 55.803 -0.087 0.000 0.886 119 Q CB -0.117 28.583 28.738 -0.064 0.000 0.927 119 Q HN 0.645 nan 8.270 nan 0.000 0.457 120 R N -1.342 118.964 120.500 -0.324 0.000 2.257 120 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 120 R C -0.175 175.476 176.300 -1.082 0.000 0.921 120 R CA 0.199 55.825 56.100 -0.789 0.000 1.069 120 R CB 0.847 30.470 30.300 -1.129 0.000 1.115 120 R HN 0.030 nan 8.270 nan 0.000 0.571 121 F N -0.497 119.443 119.950 -0.017 0.000 2.660 121 F HA 0.337 4.864 4.527 -0.000 0.000 0.352 121 F C 1.134 176.924 175.800 -0.016 0.000 1.257 121 F CA -0.817 57.170 58.000 -0.021 0.000 1.200 121 F CB 1.239 40.221 39.000 -0.030 0.000 1.473 121 F HN -0.013 nan 8.300 nan 0.000 0.561 122 G N 0.982 109.820 108.800 0.063 0.000 2.491 122 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 122 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 122 G C 1.761 176.696 174.900 0.059 0.000 1.180 122 G CA 1.289 46.416 45.100 0.044 0.000 0.774 122 G HN 0.548 nan 8.290 nan 0.000 0.562 123 S N -0.056 115.682 115.700 0.063 0.000 2.528 123 S HA -0.027 4.443 4.470 -0.000 0.000 0.244 123 S C 1.937 176.567 174.600 0.049 0.000 0.982 123 S CA 1.326 59.555 58.200 0.048 0.000 0.953 123 S CB -0.045 63.181 63.200 0.043 0.000 0.754 123 S HN 0.157 nan 8.310 nan 0.000 0.529 124 V N 0.965 120.925 119.914 0.077 0.000 2.672 124 V HA 0.229 4.349 4.120 -0.000 0.000 0.242 124 V C 2.914 179.040 176.094 0.053 0.000 1.059 124 V CA 0.870 63.205 62.300 0.058 0.000 1.081 124 V CB -1.017 30.851 31.823 0.076 0.000 0.752 124 V HN 0.566 nan 8.190 nan 0.000 0.472 125 A N 1.270 124.133 122.820 0.071 0.000 1.858 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 125 A C 2.342 179.948 177.584 0.036 0.000 1.190 125 A CA 2.164 54.234 52.037 0.054 0.000 0.617 125 A CB -0.857 18.174 19.000 0.052 0.000 0.827 125 A HN 0.670 nan 8.150 nan 0.000 0.443 126 S N -0.858 114.862 115.700 0.032 0.000 2.653 126 S HA 0.366 4.836 4.470 -0.000 0.000 0.233 126 S C 1.120 175.732 174.600 0.019 0.000 0.970 126 S CA 0.844 59.058 58.200 0.023 0.000 0.947 126 S CB -0.127 63.084 63.200 0.020 0.000 0.771 126 S HN 0.948 nan 8.310 nan 0.000 0.538 127 A N 0.064 122.896 122.820 0.020 0.000 2.390 127 A HA 0.789 5.109 4.320 -0.000 0.000 0.225 127 A C 1.018 178.610 177.584 0.013 0.000 1.232 127 A CA 0.194 52.239 52.037 0.014 0.000 0.964 127 A CB -0.233 18.773 19.000 0.010 0.000 1.064 127 A HN 0.735 nan 8.150 nan 0.000 0.525 128 A N 0.039 122.870 122.820 0.019 0.000 2.483 128 A HA 0.444 4.764 4.320 -0.000 0.000 0.238 128 A C 1.296 178.892 177.584 0.020 0.000 1.070 128 A CA 0.812 52.861 52.037 0.020 0.000 0.770 128 A CB 0.043 19.061 19.000 0.030 0.000 1.008 128 A HN 0.300 nan 8.150 nan 0.000 0.497 129 T N 1.706 116.272 114.554 0.020 0.000 2.755 129 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 129 T C 0.747 175.462 174.700 0.025 0.000 1.044 129 T CA 1.184 63.296 62.100 0.020 0.000 1.154 129 T CB -0.178 68.701 68.868 0.019 0.000 0.866 129 T HN 0.625 nan 8.240 nan 0.000 0.416 130 M N 0.355 119.975 119.600 0.033 0.000 2.664 130 M HA 0.573 5.053 4.480 -0.000 0.000 0.314 130 M C -1.230 175.102 176.300 0.053 0.000 1.200 130 M CA -0.518 54.806 55.300 0.039 0.000 0.916 130 M CB 2.692 35.318 32.600 0.043 0.000 1.717 130 M HN 0.035 nan 8.290 nan 0.000 0.470 131 I N 1.637 122.239 120.570 0.054 0.000 2.534 131 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 131 I C -0.807 175.350 176.117 0.067 0.000 1.094 131 I CA -0.757 60.584 61.300 0.068 0.000 1.055 131 I CB 1.782 39.813 38.000 0.052 0.000 1.225 131 I HN 0.397 nan 8.210 nan 0.000 0.435 132 V N 0.000 119.974 119.914 0.100 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.339 62.300 0.066 0.000 1.235 132 V CB 0.000 31.848 31.823 0.042 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556