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 2vxj_1_N DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPXNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.194 0.000 1.274 1 A CA 0.000 52.108 52.037 0.119 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 W N 1.057 122.367 121.300 0.017 0.000 2.915 2 W HA 0.724 5.384 4.660 -0.000 0.000 0.337 2 W C -0.689 175.842 176.519 0.019 0.000 1.102 2 W CA -0.320 57.037 57.345 0.019 0.000 1.224 2 W CB 1.572 31.046 29.460 0.023 0.000 1.416 2 W HN 0.805 nan 8.180 nan 0.000 0.503 3 K N 4.630 124.592 120.400 -0.731 0.000 2.471 3 K HA 0.755 5.074 4.320 -0.000 0.000 0.252 3 K C -0.509 175.251 176.600 -1.400 0.000 0.938 3 K CA -0.491 55.344 56.287 -0.754 0.000 0.796 3 K CB 1.525 33.810 32.500 -0.358 0.000 1.161 3 K HN 0.799 nan 8.250 nan 0.000 0.425 4 G N 2.106 110.135 108.800 -1.286 0.000 2.490 4 G HA2 0.258 4.218 3.960 -0.000 0.000 0.308 4 G HA3 0.258 4.218 3.960 -0.000 0.000 0.308 4 G C -1.620 173.189 174.900 -0.151 0.000 1.286 4 G CA -0.554 44.072 45.100 -0.790 0.000 0.825 4 G HN 0.443 nan 8.290 nan 0.000 0.479 5 E N -0.549 119.685 120.200 0.057 0.000 2.207 5 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 5 E C -1.066 175.668 176.600 0.222 0.000 0.927 5 E CA -0.685 55.793 56.400 0.130 0.000 0.799 5 E CB 2.694 32.429 29.700 0.060 0.000 1.172 5 E HN 0.217 nan 8.360 nan 0.000 0.404 6 V N 3.720 123.756 119.914 0.203 0.000 2.305 6 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 6 V C -0.404 175.728 176.094 0.064 0.000 1.020 6 V CA -0.784 61.630 62.300 0.191 0.000 0.811 6 V CB 0.770 32.765 31.823 0.286 0.000 1.031 6 V HN 0.468 nan 8.190 nan 0.000 0.439 7 L N 3.507 124.744 121.223 0.023 0.000 2.499 7 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 7 L C 1.717 178.514 176.870 -0.121 0.000 1.195 7 L CA 0.992 55.792 54.840 -0.066 0.000 0.882 7 L CB 0.333 42.375 42.059 -0.028 0.000 1.133 7 L HN 0.709 nan 8.230 nan 0.000 0.483 8 A N 3.734 126.329 122.820 -0.375 0.000 2.019 8 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 8 A C 1.560 179.017 177.584 -0.210 0.000 1.164 8 A CA 1.654 53.210 52.037 -0.803 0.000 0.644 8 A CB -0.676 17.579 19.000 -1.241 0.000 0.805 8 A HN 0.905 nan 8.150 nan 0.000 0.449 9 N N -0.463 118.205 118.700 -0.054 0.000 2.270 9 N HA -0.011 4.729 4.740 -0.000 0.000 0.198 9 N C -0.201 175.394 175.510 0.142 0.000 1.117 9 N CA -0.050 53.074 53.050 0.124 0.000 0.845 9 N CB -0.608 37.902 38.487 0.039 0.000 0.980 9 N HN 0.236 nan 8.380 nan 0.000 0.486 10 N N 1.544 120.302 118.700 0.097 0.000 2.482 10 N HA 0.004 4.744 4.740 -0.000 0.000 0.242 10 N C 0.644 176.075 175.510 -0.132 0.000 1.100 10 N CA -0.051 53.003 53.050 0.007 0.000 0.946 10 N CB 0.759 39.258 38.487 0.021 0.000 1.227 10 N HN 0.367 nan 8.380 nan 0.000 0.508 11 E N 3.269 123.262 120.200 -0.345 0.000 2.106 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 11 E C 1.358 177.674 176.600 -0.473 0.000 0.984 11 E CA 1.078 56.947 56.400 -0.884 0.000 0.806 11 E CB 0.083 29.336 29.700 -0.746 0.000 0.750 11 E HN 0.671 nan 8.360 nan 0.000 0.458 12 A N 0.587 123.266 122.820 -0.236 0.000 1.930 12 A HA 0.219 4.538 4.320 -0.000 0.000 0.217 12 A C 1.269 178.797 177.584 -0.094 0.000 1.175 12 A CA 1.395 53.350 52.037 -0.137 0.000 0.627 12 A CB -0.695 18.255 19.000 -0.085 0.000 0.815 12 A HN 0.520 nan 8.150 nan 0.000 0.443 13 G N -2.015 106.744 108.800 -0.068 0.000 2.541 13 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 13 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 13 G C -0.749 174.149 174.900 -0.003 0.000 1.286 13 G CA -0.096 44.995 45.100 -0.016 0.000 0.894 13 G HN 0.745 nan 8.290 nan 0.000 0.575 14 Q N -0.108 119.701 119.800 0.014 0.000 2.398 14 Q HA 0.578 4.918 4.340 -0.000 0.000 0.251 14 Q C 0.193 176.152 176.000 -0.068 0.000 0.999 14 Q CA -0.559 55.257 55.803 0.022 0.000 0.874 14 Q CB 1.281 30.081 28.738 0.104 0.000 1.215 14 Q HN 0.982 nan 8.270 nan 0.000 0.470 15 V N 4.652 124.529 119.914 -0.061 0.000 2.479 15 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 15 V C 0.890 176.856 176.094 -0.215 0.000 1.031 15 V CA 0.177 62.404 62.300 -0.121 0.000 1.038 15 V CB 0.051 31.835 31.823 -0.066 0.000 0.981 15 V HN 0.952 nan 8.190 nan 0.000 0.478 16 T N 1.558 115.836 114.554 -0.460 0.000 2.824 16 T HA 0.226 4.576 4.350 -0.000 0.000 0.277 16 T C 1.110 175.561 174.700 -0.415 0.000 0.975 16 T CA 0.014 61.568 62.100 -0.910 0.000 0.966 16 T CB 1.274 69.274 68.868 -1.448 0.000 1.054 16 T HN 0.762 nan 8.240 nan 0.000 0.533 17 S N -0.437 115.070 115.700 -0.322 0.000 2.605 17 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 17 S C 0.633 175.216 174.600 -0.028 0.000 0.958 17 S CA -0.636 57.556 58.200 -0.013 0.000 0.919 17 S CB -0.428 62.894 63.200 0.203 0.000 0.780 17 S HN 0.608 nan 8.310 nan 0.000 0.507 18 I N 3.370 123.867 120.570 -0.120 0.000 2.371 18 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 18 I C -0.118 175.989 176.117 -0.018 0.000 1.028 18 I CA -0.675 60.603 61.300 -0.036 0.000 1.345 18 I CB 0.629 38.612 38.000 -0.028 0.000 1.407 18 I HN 0.232 nan 8.210 nan 0.000 0.501 19 I N 7.507 128.082 120.570 0.008 0.000 2.330 19 I HA 0.134 4.303 4.170 -0.000 0.000 0.286 19 I C -0.180 175.955 176.117 0.031 0.000 1.025 19 I CA -0.772 60.541 61.300 0.021 0.000 1.197 19 I CB 0.553 38.554 38.000 0.003 0.000 1.358 19 I HN 0.452 nan 8.210 nan 0.000 0.467 20 Y N 7.845 128.146 120.300 0.001 0.000 2.496 20 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 20 Y C 0.139 176.043 175.900 0.008 0.000 1.080 20 Y CA 0.449 58.561 58.100 0.020 0.000 1.355 20 Y CB 0.358 38.848 38.460 0.051 0.000 1.193 20 Y HN 0.512 nan 8.280 nan 0.000 0.523 21 N N 7.385 125.753 118.700 -0.553 0.000 2.335 21 N HA 0.347 5.087 4.740 -0.000 0.000 0.304 21 N C -2.928 172.355 175.510 -0.379 0.000 1.135 21 N CA -1.944 50.927 53.050 -0.298 0.000 0.817 21 N CB 1.578 39.944 38.487 -0.202 0.000 1.294 21 N HN 0.374 nan 8.380 nan 0.000 0.497 22 P HA 0.013 nan 4.420 nan 0.000 0.261 22 P C 0.902 178.135 177.300 -0.111 0.000 1.173 22 P CA 1.074 64.149 63.100 -0.040 0.000 0.760 22 P CB 0.252 31.944 31.700 -0.013 0.000 0.783 23 G N 2.126 110.884 108.800 -0.070 0.000 2.268 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.240 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.240 23 G C 0.026 174.855 174.900 -0.118 0.000 1.010 23 G CA -0.192 44.861 45.100 -0.078 0.000 0.618 23 G HN 0.512 nan 8.290 nan 0.000 0.516 24 D N 0.652 120.874 120.400 -0.296 0.000 2.455 24 D HA 0.423 5.063 4.640 -0.000 0.000 0.241 24 D C 0.527 176.803 176.300 -0.040 0.000 1.138 24 D CA 0.326 54.137 54.000 -0.315 0.000 0.877 24 D CB 1.607 41.972 40.800 -0.724 0.000 1.187 24 D HN 0.250 nan 8.370 nan 0.000 0.451 25 V N 3.858 123.775 119.914 0.006 0.000 2.398 25 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 25 V C 0.430 176.592 176.094 0.114 0.000 1.026 25 V CA -0.738 61.610 62.300 0.081 0.000 0.868 25 V CB 1.115 32.944 31.823 0.009 0.000 0.982 25 V HN 0.375 nan 8.190 nan 0.000 0.443 26 I N 1.381 122.086 120.570 0.225 0.000 2.785 26 I HA 0.853 5.023 4.170 -0.000 0.000 0.302 26 I C -0.465 175.727 176.117 0.126 0.000 1.069 26 I CA -0.361 61.056 61.300 0.196 0.000 1.045 26 I CB 2.785 40.969 38.000 0.307 0.000 1.236 26 I HN 0.429 nan 8.210 nan 0.000 0.429 27 T N 5.678 120.263 114.554 0.052 0.000 2.861 27 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 27 T C -0.454 174.267 174.700 0.035 0.000 1.003 27 T CA -0.351 61.757 62.100 0.013 0.000 0.977 27 T CB 1.468 70.303 68.868 -0.055 0.000 0.996 27 T HN 0.421 nan 8.240 nan 0.000 0.448 28 I N 2.792 123.371 120.570 0.014 0.000 2.466 28 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 28 I C -0.803 175.322 176.117 0.013 0.000 1.026 28 I CA -1.139 60.166 61.300 0.009 0.000 1.078 28 I CB 2.121 40.085 38.000 -0.059 0.000 1.249 28 I HN 0.245 nan 8.210 nan 0.000 0.429 29 V N 5.046 124.979 119.914 0.032 0.000 2.409 29 V HA 0.714 4.834 4.120 -0.000 0.000 0.291 29 V C 0.089 176.184 176.094 0.002 0.000 1.020 29 V CA -0.490 61.819 62.300 0.015 0.000 0.848 29 V CB 1.557 33.398 31.823 0.031 0.000 0.990 29 V HN 0.833 nan 8.190 nan 0.000 0.430 30 A N 3.938 126.727 122.820 -0.052 0.000 2.342 30 A HA 1.011 5.331 4.320 -0.000 0.000 0.323 30 A C -0.194 177.309 177.584 -0.135 0.000 1.125 30 A CA -0.204 51.783 52.037 -0.083 0.000 0.785 30 A CB 1.637 20.532 19.000 -0.175 0.000 1.221 30 A HN 1.431 nan 8.150 nan 0.000 0.463 31 A N 0.907 123.678 122.820 -0.083 0.000 2.556 31 A HA 1.021 5.341 4.320 -0.000 0.000 0.294 31 A C 0.155 177.736 177.584 -0.006 0.000 1.091 31 A CA 0.018 51.987 52.037 -0.112 0.000 0.704 31 A CB 1.326 20.288 19.000 -0.065 0.000 1.300 31 A HN 2.833 nan 8.150 nan 0.000 0.406 32 G N -1.203 107.497 108.800 -0.166 0.000 2.316 32 G HA2 0.261 4.221 3.960 -0.000 0.000 0.349 32 G HA3 0.261 4.221 3.960 -0.000 0.000 0.349 32 G C -1.644 173.089 174.900 -0.278 0.000 1.274 32 G CA -0.420 44.612 45.100 -0.113 0.000 1.018 32 G HN 1.314 nan 8.290 nan 0.000 0.486 33 W N -0.009 121.463 121.300 0.287 0.000 2.957 33 W HA 0.778 5.438 4.660 -0.000 0.000 0.336 33 W C 0.188 176.726 176.519 0.031 0.000 1.087 33 W CA -0.010 57.456 57.345 0.202 0.000 1.235 33 W CB 2.523 32.030 29.460 0.079 0.000 1.399 33 W HN 1.360 nan 8.180 nan 0.000 0.480 34 A N 1.715 124.725 122.820 0.316 0.000 2.602 34 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 34 A C -1.423 176.356 177.584 0.326 0.000 1.114 34 A CA -0.713 51.355 52.037 0.052 0.000 0.683 34 A CB 2.030 20.761 19.000 -0.449 0.000 1.281 34 A HN 0.399 nan 8.150 nan 0.000 0.416 35 S N -1.087 114.716 115.700 0.171 0.000 2.541 35 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 35 S C -0.496 174.205 174.600 0.170 0.000 1.112 35 S CA -0.244 58.117 58.200 0.270 0.000 0.925 35 S CB 0.917 64.170 63.200 0.089 0.000 1.067 35 S HN 1.442 nan 8.310 nan 0.000 0.479 36 Y N 2.358 122.807 120.300 0.249 0.000 2.470 36 Y HA 0.632 5.182 4.550 -0.000 0.000 0.284 36 Y C 1.206 177.117 175.900 0.018 0.000 1.188 36 Y CA 0.242 58.414 58.100 0.120 0.000 1.269 36 Y CB -0.137 38.329 38.460 0.010 0.000 1.094 36 Y HN 0.821 nan 8.280 nan 0.000 0.518 37 G N -0.574 108.105 108.800 -0.201 0.000 4.386 37 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.185 37 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.185 37 G C -2.237 172.568 174.900 -0.158 0.000 1.725 37 G CA -0.455 44.558 45.100 -0.145 0.000 0.941 37 G HN 0.251 nan 8.290 nan 0.000 0.315 38 P HA 0.213 nan 4.420 nan 0.000 0.270 38 P C 1.286 178.535 177.300 -0.085 0.000 1.227 38 P CA 1.298 64.337 63.100 -0.102 0.000 0.788 38 P CB 0.562 32.255 31.700 -0.010 0.000 0.926 39 T N -2.813 111.690 114.554 -0.085 0.000 2.951 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 39 T C 0.882 175.471 174.700 -0.186 0.000 1.073 39 T CA 0.564 62.598 62.100 -0.110 0.000 1.134 39 T CB -0.401 68.412 68.868 -0.091 0.000 0.884 39 T HN 0.424 nan 8.240 nan 0.000 0.479 40 Q N 1.170 120.811 119.800 -0.266 0.000 2.421 40 Q HA 0.254 4.593 4.340 -0.000 0.000 0.255 40 Q C -0.673 174.927 176.000 -0.667 0.000 1.013 40 Q CA 0.099 55.580 55.803 -0.537 0.000 0.895 40 Q CB 0.517 28.824 28.738 -0.717 0.000 1.271 40 Q HN 0.373 nan 8.270 nan 0.000 0.460 41 K N 1.841 121.824 120.400 -0.695 0.000 2.328 41 K HA 0.473 4.793 4.320 -0.000 0.000 0.246 41 K C -1.243 175.155 176.600 -0.335 0.000 0.955 41 K CA -0.716 55.379 56.287 -0.319 0.000 0.817 41 K CB 1.577 34.068 32.500 -0.016 0.000 1.208 41 K HN 0.540 nan 8.250 nan 0.000 0.432 42 W N 0.299 121.867 121.300 0.447 0.000 2.844 42 W HA 0.342 5.002 4.660 -0.000 0.000 0.340 42 W C 0.323 177.185 176.519 0.572 0.000 1.093 42 W CA -1.074 56.589 57.345 0.529 0.000 1.212 42 W CB 1.812 31.494 29.460 0.369 0.000 1.422 42 W HN 0.755 nan 8.180 nan 0.000 0.515 43 G N 1.596 110.692 108.800 0.493 0.000 2.611 43 G HA2 0.179 4.139 3.960 -0.000 0.000 0.273 43 G HA3 0.179 4.139 3.960 -0.000 0.000 0.273 43 G C -1.761 173.168 174.900 0.049 0.000 1.305 43 G CA -0.694 44.417 45.100 0.017 0.000 1.010 43 G HN 0.133 nan 8.290 nan 0.000 0.509 44 P HA -0.050 nan 4.420 nan 0.000 0.226 44 P C 1.343 178.472 177.300 -0.285 0.000 1.146 44 P CA 1.060 63.655 63.100 -0.842 0.000 0.773 44 P CB 0.192 31.392 31.700 -0.833 0.000 0.772 45 Q N -1.197 118.553 119.800 -0.083 0.000 2.424 45 Q HA 0.218 4.558 4.340 -0.000 0.000 0.204 45 Q C 1.160 177.264 176.000 0.174 0.000 0.933 45 Q CA 0.428 56.265 55.803 0.055 0.000 0.929 45 Q CB -0.097 28.706 28.738 0.109 0.000 1.037 45 Q HN 0.186 nan 8.270 nan 0.000 0.511 46 G N 1.916 110.820 108.800 0.174 0.000 2.642 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 46 G C -0.996 173.892 174.900 -0.019 0.000 1.338 46 G CA -0.222 44.953 45.100 0.125 0.000 0.883 46 G HN 0.305 nan 8.290 nan 0.000 0.570 47 D N 0.567 120.727 120.400 -0.399 0.000 2.412 47 D HA 0.364 5.004 4.640 -0.000 0.000 0.224 47 D C 1.865 177.758 176.300 -0.678 0.000 1.093 47 D CA -0.319 53.258 54.000 -0.705 0.000 0.850 47 D CB 0.473 40.554 40.800 -1.199 0.000 1.046 47 D HN 0.649 nan 8.370 nan 0.000 0.507 48 R N 2.649 122.663 120.500 -0.809 0.000 2.316 48 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 48 R C 0.408 176.320 176.300 -0.646 0.000 1.029 48 R CA 0.820 56.047 56.100 -1.456 0.000 1.018 48 R CB 0.023 29.753 30.300 -0.949 0.000 0.888 48 R HN 0.366 nan 8.270 nan 0.000 0.471 49 E N 0.056 120.073 120.200 -0.305 0.000 2.472 49 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 49 E C -0.457 176.118 176.600 -0.041 0.000 1.033 49 E CA -0.074 56.267 56.400 -0.099 0.000 0.886 49 E CB 0.181 29.890 29.700 0.015 0.000 0.944 49 E HN 0.316 nan 8.360 nan 0.000 0.492 50 H N 2.271 121.212 119.070 -0.215 0.000 2.527 50 H HA 0.151 4.707 4.556 -0.000 0.000 0.321 50 H C -2.059 173.189 175.328 -0.134 0.000 1.087 50 H CA -2.239 53.697 56.048 -0.187 0.000 1.337 50 H CB 0.708 30.251 29.762 -0.364 0.000 1.440 50 H HN -0.098 nan 8.280 nan 0.000 0.490 51 P HA 0.040 nan 4.420 nan 0.000 0.272 51 P C -0.526 176.611 177.300 -0.272 0.000 1.230 51 P CA -0.380 62.528 63.100 -0.320 0.000 0.788 51 P CB 0.850 32.366 31.700 -0.306 0.000 0.949 52 D N 1.341 121.675 120.400 -0.110 0.000 2.365 52 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 52 D C 0.195 176.469 176.300 -0.044 0.000 1.190 52 D CA 0.127 54.104 54.000 -0.038 0.000 0.867 52 D CB 0.303 41.123 40.800 0.033 0.000 1.050 52 D HN 0.213 nan 8.370 nan 0.000 0.491 53 Q N 2.217 121.993 119.800 -0.039 0.000 2.211 53 Q HA 0.347 4.687 4.340 -0.000 0.000 0.231 53 Q C 0.527 176.546 176.000 0.032 0.000 0.865 53 Q CA -0.290 55.502 55.803 -0.019 0.000 0.997 53 Q CB 0.852 29.574 28.738 -0.026 0.000 1.101 53 Q HN 0.686 nan 8.270 nan 0.000 0.468 54 G N 1.083 109.936 108.800 0.087 0.000 2.455 54 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.169 54 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.169 54 G C -0.269 174.701 174.900 0.116 0.000 1.074 54 G CA -0.667 44.529 45.100 0.159 0.000 0.796 54 G HN 0.224 nan 8.290 nan 0.000 0.489 55 L N 0.536 121.807 121.223 0.081 0.000 2.467 55 L HA 0.299 4.639 4.340 -0.000 0.000 0.270 55 L C 2.519 179.267 176.870 -0.203 0.000 1.205 55 L CA -0.064 54.740 54.840 -0.061 0.000 0.828 55 L CB 0.457 42.465 42.059 -0.084 0.000 1.101 55 L HN 0.429 nan 8.230 nan 0.000 0.479 56 I N -0.881 119.621 120.570 -0.113 0.000 2.567 56 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 56 I C 0.795 176.758 176.117 -0.257 0.000 1.184 56 I CA 0.756 61.978 61.300 -0.129 0.000 1.451 56 I CB -0.110 37.892 38.000 0.003 0.000 1.089 56 I HN 0.461 nan 8.210 nan 0.000 0.441 57 C N 2.125 121.251 119.300 -0.291 0.000 2.383 57 C HA 0.446 4.906 4.460 -0.000 0.000 0.330 57 C C 1.301 176.117 174.990 -0.290 0.000 1.168 57 C CA -0.619 58.225 59.018 -0.290 0.000 1.374 57 C CB 0.480 28.123 27.740 -0.161 0.000 2.014 57 C HN 0.381 nan 8.230 nan 0.000 0.439 58 H N 1.534 120.568 119.070 -0.061 0.000 2.547 58 H HA 0.062 4.618 4.556 -0.000 0.000 0.272 58 H C 0.783 176.049 175.328 -0.105 0.000 0.989 58 H CA 0.927 56.932 56.048 -0.071 0.000 1.214 58 H CB 0.309 30.039 29.762 -0.053 0.000 1.389 58 H HN 0.718 nan 8.280 nan 0.000 0.577 59 D N 0.222 120.593 120.400 -0.048 0.000 2.368 59 D HA 0.325 4.965 4.640 -0.000 0.000 0.218 59 D C 0.418 176.597 176.300 -0.200 0.000 1.112 59 D CA 0.098 54.034 54.000 -0.107 0.000 0.834 59 D CB 0.798 41.552 40.800 -0.076 0.000 0.953 59 D HN 0.215 nan 8.370 nan 0.000 0.505 60 A N 0.101 122.794 122.820 -0.213 0.000 2.515 60 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 60 A C -0.825 176.619 177.584 -0.233 0.000 1.094 60 A CA -0.634 51.233 52.037 -0.284 0.000 0.718 60 A CB 1.163 20.050 19.000 -0.189 0.000 1.307 60 A HN -0.124 nan 8.150 nan 0.000 0.408 61 F N 0.167 120.049 119.950 -0.114 0.000 2.496 61 F HA 0.300 4.826 4.527 -0.000 0.000 0.344 61 F C 1.402 177.064 175.800 -0.230 0.000 1.155 61 F CA -0.614 57.297 58.000 -0.149 0.000 1.302 61 F CB 0.400 39.320 39.000 -0.134 0.000 1.159 61 F HN 0.590 nan 8.300 nan 0.000 0.595 62 C N 3.037 122.289 119.300 -0.080 0.000 2.523 62 C HA 0.369 4.828 4.460 -0.000 0.000 0.406 62 C C 1.345 176.080 174.990 -0.426 0.000 1.449 62 C CA 1.130 59.932 59.018 -0.361 0.000 1.588 62 C CB -1.416 25.975 27.740 -0.581 0.000 2.514 62 C HN 1.165 nan 8.230 nan 0.000 0.606 63 G N 3.911 112.417 108.800 -0.490 0.000 2.176 63 G HA2 0.032 3.992 3.960 -0.000 0.000 0.232 63 G HA3 0.032 3.992 3.960 -0.000 0.000 0.232 63 G C 0.202 174.934 174.900 -0.279 0.000 0.986 63 G CA 0.202 45.030 45.100 -0.452 0.000 0.643 63 G HN 1.667 nan 8.290 nan 0.000 0.522 64 A N -0.250 122.437 122.820 -0.223 0.000 2.332 64 A HA 0.768 5.088 4.320 -0.000 0.000 0.258 64 A C 0.294 177.840 177.584 -0.063 0.000 1.087 64 A CA 0.059 52.044 52.037 -0.087 0.000 0.802 64 A CB 0.834 19.788 19.000 -0.076 0.000 1.042 64 A HN 1.493 nan 8.150 nan 0.000 0.489 65 L N 2.577 123.767 121.223 -0.054 0.000 2.290 65 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 65 L C 0.094 176.934 176.870 -0.049 0.000 1.078 65 L CA 0.174 55.026 54.840 0.019 0.000 0.815 65 L CB 0.779 42.791 42.059 -0.077 0.000 1.162 65 L HN 0.740 nan 8.230 nan 0.000 0.435 66 V N 3.510 123.415 119.914 -0.014 0.000 3.181 66 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 66 V C -0.271 175.792 176.094 -0.051 0.000 1.173 66 V CA -0.809 61.455 62.300 -0.060 0.000 1.052 66 V CB 1.862 33.646 31.823 -0.066 0.000 1.123 66 V HN 1.014 nan 8.190 nan 0.000 0.454 67 M N 0.122 119.671 119.600 -0.085 0.000 2.618 67 M HA 0.724 5.204 4.480 -0.000 0.000 0.281 67 M C -1.468 174.788 176.300 -0.072 0.000 1.267 67 M CA -0.842 54.408 55.300 -0.084 0.000 0.845 67 M CB 2.640 35.164 32.600 -0.126 0.000 1.732 67 M HN 0.608 nan 8.290 nan 0.000 0.461 68 K N 1.518 121.881 120.400 -0.063 0.000 2.259 68 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 68 K C -1.466 175.106 176.600 -0.046 0.000 0.936 68 K CA -0.609 55.649 56.287 -0.048 0.000 0.810 68 K CB 2.744 35.220 32.500 -0.040 0.000 1.143 68 K HN 0.662 nan 8.250 nan 0.000 0.427 69 I N 2.522 123.075 120.570 -0.029 0.000 2.382 69 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 69 I C 0.809 176.929 176.117 0.004 0.000 1.002 69 I CA -0.051 61.242 61.300 -0.011 0.000 1.135 69 I CB 1.245 39.228 38.000 -0.028 0.000 1.288 69 I HN 0.971 nan 8.210 nan 0.000 0.448 70 G N 6.241 115.048 108.800 0.011 0.000 2.574 70 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.286 70 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.286 70 G C 0.384 175.282 174.900 -0.004 0.000 1.212 70 G CA 0.729 45.835 45.100 0.010 0.000 0.979 70 G HN 0.920 nan 8.290 nan 0.000 0.557 71 N N 0.983 119.682 118.700 -0.002 0.000 2.322 71 N HA 0.331 5.071 4.740 -0.000 0.000 0.216 71 N C 1.011 176.516 175.510 -0.008 0.000 1.144 71 N CA 1.015 54.062 53.050 -0.006 0.000 0.830 71 N CB -0.064 38.421 38.487 -0.004 0.000 1.034 71 N HN 1.237 nan 8.380 nan 0.000 0.484 72 S N -1.305 114.390 115.700 -0.008 0.000 2.572 72 S HA 0.337 4.807 4.470 -0.000 0.000 0.267 72 S C 0.961 175.552 174.600 -0.015 0.000 1.361 72 S CA -0.341 57.853 58.200 -0.010 0.000 1.009 72 S CB 0.190 63.384 63.200 -0.010 0.000 0.888 72 S HN 0.401 nan 8.310 nan 0.000 0.553 73 G N 0.905 109.696 108.800 -0.014 0.000 2.699 73 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 73 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 73 G C 0.317 175.199 174.900 -0.030 0.000 1.219 73 G CA -0.184 44.904 45.100 -0.021 0.000 0.866 73 G HN 1.217 nan 8.290 nan 0.000 0.572 74 T N -1.711 112.816 114.554 -0.045 0.000 2.930 74 T HA 0.436 4.785 4.350 -0.000 0.000 0.306 74 T C 0.116 174.783 174.700 -0.055 0.000 1.045 74 T CA -0.081 61.985 62.100 -0.056 0.000 1.134 74 T CB 0.671 69.494 68.868 -0.075 0.000 0.961 74 T HN 0.303 nan 8.240 nan 0.000 0.545 75 I N 3.742 124.274 120.570 -0.064 0.000 2.466 75 I HA 0.361 4.530 4.170 -0.000 0.000 0.289 75 I C -2.484 173.564 176.117 -0.115 0.000 1.026 75 I CA -3.085 58.175 61.300 -0.067 0.000 1.078 75 I CB 2.444 40.414 38.000 -0.049 0.000 1.249 75 I HN 0.417 nan 8.210 nan 0.000 0.429 76 P HA 0.059 nan 4.420 nan 0.000 0.267 76 P C 0.340 177.519 177.300 -0.201 0.000 1.205 76 P CA 0.023 63.035 63.100 -0.145 0.000 0.765 76 P CB 1.055 32.674 31.700 -0.135 0.000 0.828 77 V N 1.712 121.508 119.914 -0.198 0.000 2.806 77 V HA -0.001 4.119 4.120 -0.000 0.000 0.239 77 V C 1.140 177.117 176.094 -0.194 0.000 1.113 77 V CA 0.558 62.716 62.300 -0.235 0.000 1.137 77 V CB -0.901 30.799 31.823 -0.206 0.000 0.865 77 V HN 0.623 nan 8.190 nan 0.000 0.482 78 N N 0.636 119.231 118.700 -0.174 0.000 1.222 78 N HA -0.293 4.447 4.740 -0.000 0.000 0.134 78 N C 1.534 176.920 175.510 -0.207 0.000 0.787 78 N CA 2.872 55.819 53.050 -0.171 0.000 0.929 78 N CB -1.404 37.008 38.487 -0.125 0.000 1.170 78 N HN 0.560 nan 8.380 nan 0.000 0.541 79 T N -1.754 112.702 114.554 -0.163 0.000 2.995 79 T HA 0.392 4.742 4.350 -0.000 0.000 0.269 79 T C 1.078 175.704 174.700 -0.124 0.000 1.091 79 T CA 1.852 63.858 62.100 -0.158 0.000 1.128 79 T CB -0.172 68.631 68.868 -0.109 0.000 0.891 79 T HN 1.256 nan 8.240 nan 0.000 0.492 80 G N 0.223 108.951 108.800 -0.120 0.000 2.339 80 G HA2 0.376 4.336 3.960 -0.000 0.000 0.275 80 G HA3 0.376 4.336 3.960 -0.000 0.000 0.275 80 G C -2.277 172.552 174.900 -0.118 0.000 1.323 80 G CA -0.882 44.153 45.100 -0.109 0.000 0.927 80 G HN 0.461 nan 8.290 nan 0.000 0.486 81 L N -0.421 120.746 121.223 -0.093 0.000 2.464 81 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 81 L C -1.317 175.621 176.870 0.113 0.000 0.965 81 L CA -0.623 54.166 54.840 -0.085 0.000 0.833 81 L CB 2.527 44.343 42.059 -0.405 0.000 1.296 81 L HN 0.590 nan 8.230 nan 0.000 0.405 82 F N 3.534 123.514 119.950 0.050 0.000 2.402 82 F HA 0.500 5.027 4.527 -0.000 0.000 0.355 82 F C 0.673 176.558 175.800 0.141 0.000 1.123 82 F CA -0.418 57.629 58.000 0.079 0.000 1.021 82 F CB 0.644 39.675 39.000 0.052 0.000 1.160 82 F HN 0.497 nan 8.300 nan 0.000 0.451 83 R N 3.635 123.926 120.500 -0.349 0.000 3.188 83 R HA -0.273 4.067 4.340 -0.000 0.000 0.247 83 R C -1.455 174.897 176.300 0.087 0.000 0.918 83 R CA 0.791 56.758 56.100 -0.222 0.000 0.629 83 R CB -1.518 28.518 30.300 -0.440 0.000 1.087 83 R HN 0.723 nan 8.270 nan 0.000 0.462 84 W N 0.962 122.242 121.300 -0.033 0.000 2.433 84 W HA 0.496 5.156 4.660 -0.000 0.000 0.315 84 W C -0.425 176.123 176.519 0.048 0.000 1.087 84 W CA -0.705 56.649 57.345 0.015 0.000 1.205 84 W CB 1.115 30.583 29.460 0.012 0.000 1.288 84 W HN -0.048 nan 8.180 nan 0.000 0.504 85 V N 6.602 126.266 119.914 -0.417 0.000 2.435 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 85 V C 0.605 175.974 176.094 -1.209 0.000 1.030 85 V CA -1.087 60.927 62.300 -0.476 0.000 0.881 85 V CB 0.665 32.340 31.823 -0.246 0.000 0.983 85 V HN 0.759 nan 8.190 nan 0.000 0.445 86 A N 6.733 128.921 122.820 -1.054 0.000 2.498 86 A HA 0.552 4.872 4.320 -0.000 0.000 0.239 86 A C -1.825 175.398 177.584 -0.602 0.000 1.068 86 A CA -0.643 50.687 52.037 -1.179 0.000 0.766 86 A CB -0.493 17.899 19.000 -1.013 0.000 1.003 86 A HN 0.752 nan 8.150 nan 0.000 0.497 90 V N 3.542 123.454 119.914 -0.004 0.000 2.521 90 V HA 0.099 4.218 4.120 -0.000 0.000 0.286 90 V C 0.185 176.321 176.094 0.069 0.000 1.034 90 V CA 0.875 63.171 62.300 -0.006 0.000 1.045 90 V CB 0.798 32.583 31.823 -0.062 0.000 0.974 90 V HN 0.237 nan 8.190 nan 0.000 0.480 91 Q N 4.480 124.338 119.800 0.097 0.000 2.522 91 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 91 Q C -0.403 175.671 176.000 0.122 0.000 0.982 91 Q CA -0.346 55.573 55.803 0.193 0.000 0.805 91 Q CB 2.397 31.230 28.738 0.158 0.000 1.457 91 Q HN 1.127 nan 8.270 nan 0.000 0.394 92 G N 0.123 109.006 108.800 0.139 0.000 2.343 92 G HA2 0.377 4.337 3.960 -0.000 0.000 0.562 92 G HA3 0.377 4.337 3.960 -0.000 0.000 0.562 92 G C -0.963 173.978 174.900 0.068 0.000 1.269 92 G CA -0.384 44.760 45.100 0.073 0.000 1.011 92 G HN 1.283 nan 8.290 nan 0.000 0.498 93 A N -0.439 122.394 122.820 0.021 0.000 2.511 93 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 93 A C 0.790 178.357 177.584 -0.029 0.000 1.069 93 A CA 0.274 52.303 52.037 -0.013 0.000 0.763 93 A CB -0.197 18.781 19.000 -0.037 0.000 1.001 93 A HN 1.085 nan 8.150 nan 0.000 0.498 94 I N 2.540 123.071 120.570 -0.065 0.000 2.396 94 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 94 I C 0.114 176.124 176.117 -0.178 0.000 1.056 94 I CA 0.298 61.535 61.300 -0.106 0.000 1.365 94 I CB 0.762 38.695 38.000 -0.111 0.000 1.407 94 I HN 0.546 nan 8.210 nan 0.000 0.509 95 T N 7.644 122.119 114.554 -0.132 0.000 2.779 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 95 T C -0.125 174.512 174.700 -0.106 0.000 0.987 95 T CA -0.526 61.498 62.100 -0.126 0.000 0.966 95 T CB 1.121 69.943 68.868 -0.078 0.000 0.933 95 T HN 0.278 nan 8.240 nan 0.000 0.442 96 L N 4.491 125.653 121.223 -0.103 0.000 2.309 96 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 96 L C -0.398 176.498 176.870 0.043 0.000 1.036 96 L CA -0.828 53.993 54.840 -0.031 0.000 0.806 96 L CB 0.990 43.042 42.059 -0.011 0.000 1.220 96 L HN 0.526 nan 8.230 nan 0.000 0.429 97 I N 1.312 121.933 120.570 0.086 0.000 2.686 97 I HA 0.259 4.428 4.170 -0.000 0.000 0.295 97 I C -1.076 175.198 176.117 0.262 0.000 1.114 97 I CA -0.868 60.523 61.300 0.151 0.000 1.038 97 I CB 2.064 40.116 38.000 0.088 0.000 1.238 97 I HN 0.345 nan 8.210 nan 0.000 0.420 98 Y N 4.185 124.621 120.300 0.226 0.000 2.465 98 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 98 Y C 0.551 176.599 175.900 0.247 0.000 1.102 98 Y CA 0.117 58.374 58.100 0.262 0.000 1.358 98 Y CB 0.458 39.066 38.460 0.247 0.000 1.213 98 Y HN 0.528 nan 8.280 nan 0.000 0.525 99 N N 5.135 123.710 118.700 -0.207 0.000 2.416 99 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 99 N C -1.229 174.102 175.510 -0.299 0.000 1.195 99 N CA 0.421 53.357 53.050 -0.190 0.000 0.943 99 N CB 0.036 38.394 38.487 -0.215 0.000 1.115 99 N HN 0.737 nan 8.380 nan 0.000 0.481 100 D N 1.111 121.415 120.400 -0.160 0.000 2.759 100 D HA 0.338 4.978 4.640 -0.000 0.000 0.321 100 D C -1.135 175.093 176.300 -0.120 0.000 1.267 100 D CA -0.450 53.372 54.000 -0.298 0.000 0.933 100 D CB 1.444 41.828 40.800 -0.693 0.000 1.431 100 D HN 0.051 nan 8.370 nan 0.000 0.504 101 V N 2.092 121.948 119.914 -0.097 0.000 2.546 101 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 101 V C -1.960 174.235 176.094 0.168 0.000 1.050 101 V CA -1.285 61.038 62.300 0.039 0.000 0.981 101 V CB 1.098 32.940 31.823 0.031 0.000 0.990 101 V HN 0.444 nan 8.190 nan 0.000 0.474 102 P HA 0.154 nan 4.420 nan 0.000 0.264 102 P C 0.983 178.398 177.300 0.192 0.000 1.183 102 P CA 1.570 64.810 63.100 0.233 0.000 0.763 102 P CB 0.473 32.246 31.700 0.123 0.000 0.807 103 G N 2.282 111.214 108.800 0.220 0.000 2.225 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 103 G C 0.742 175.745 174.900 0.172 0.000 0.988 103 G CA 0.551 45.746 45.100 0.158 0.000 0.625 103 G HN 0.699 nan 8.290 nan 0.000 0.527 104 T N -2.878 111.799 114.554 0.205 0.000 3.134 104 T HA 0.434 4.784 4.350 -0.000 0.000 0.260 104 T C 1.464 176.218 174.700 0.090 0.000 1.027 104 T CA 0.619 62.787 62.100 0.113 0.000 0.913 104 T CB -0.075 68.826 68.868 0.054 0.000 1.046 104 T HN 0.270 nan 8.240 nan 0.000 0.553 105 Y N 1.762 122.108 120.300 0.078 0.000 2.516 105 Y HA 0.281 4.831 4.550 -0.000 0.000 0.291 105 Y C 2.606 178.534 175.900 0.046 0.000 1.131 105 Y CA 0.379 58.526 58.100 0.079 0.000 1.281 105 Y CB -0.631 37.870 38.460 0.069 0.000 1.013 105 Y HN 0.413 nan 8.280 nan 0.000 0.554 106 G N 1.195 110.100 108.800 0.175 0.000 2.505 106 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 106 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 106 G C 1.352 176.288 174.900 0.060 0.000 1.145 106 G CA 1.434 46.594 45.100 0.100 0.000 0.761 106 G HN 0.500 nan 8.290 nan 0.000 0.571 107 N N 0.642 119.372 118.700 0.049 0.000 2.313 107 N HA 0.067 4.807 4.740 -0.000 0.000 0.207 107 N C -0.149 175.361 175.510 -0.001 0.000 1.141 107 N CA -0.343 52.720 53.050 0.021 0.000 0.830 107 N CB -0.323 38.176 38.487 0.021 0.000 1.008 107 N HN 0.083 nan 8.380 nan 0.000 0.481 108 N N 0.447 119.145 118.700 -0.003 0.000 2.493 108 N HA 0.362 5.102 4.740 -0.000 0.000 0.275 108 N C -0.351 175.102 175.510 -0.095 0.000 1.186 108 N CA -0.249 52.768 53.050 -0.056 0.000 0.978 108 N CB 1.441 39.872 38.487 -0.093 0.000 1.184 108 N HN 0.413 nan 8.380 nan 0.000 0.487 109 S N -1.492 114.119 115.700 -0.148 0.000 2.570 109 S HA 0.846 5.315 4.470 -0.000 0.000 0.270 109 S C 0.017 174.511 174.600 -0.178 0.000 1.149 109 S CA -0.129 57.992 58.200 -0.131 0.000 0.837 109 S CB 1.400 64.553 63.200 -0.077 0.000 1.124 109 S HN 0.980 nan 8.310 nan 0.000 0.465 110 G N 0.725 109.439 108.800 -0.144 0.000 2.698 110 G HA2 0.367 4.327 3.960 -0.000 0.000 0.225 110 G HA3 0.367 4.327 3.960 -0.000 0.000 0.225 110 G C -0.259 174.490 174.900 -0.251 0.000 1.345 110 G CA 0.185 45.198 45.100 -0.145 0.000 0.871 110 G HN 2.526 nan 8.290 nan 0.000 0.540 111 S N -1.639 113.904 115.700 -0.262 0.000 2.587 111 S HA 0.791 5.261 4.470 -0.000 0.000 0.269 111 S C -1.305 173.122 174.600 -0.289 0.000 1.154 111 S CA -0.845 57.174 58.200 -0.301 0.000 0.824 111 S CB 1.826 64.965 63.200 -0.101 0.000 1.118 111 S HN 1.466 nan 8.310 nan 0.000 0.462 112 F N 1.501 121.499 119.950 0.080 0.000 2.469 112 F HA 0.726 5.253 4.527 -0.000 0.000 0.332 112 F C 0.833 176.671 175.800 0.063 0.000 1.103 112 F CA -0.913 57.127 58.000 0.066 0.000 0.979 112 F CB 2.042 41.100 39.000 0.096 0.000 1.137 112 F HN 0.709 nan 8.300 nan 0.000 0.463 113 S N 2.515 118.357 115.700 0.237 0.000 2.475 113 S HA 0.750 5.220 4.470 -0.000 0.000 0.281 113 S C -0.991 173.686 174.600 0.128 0.000 1.198 113 S CA -0.382 57.893 58.200 0.126 0.000 1.063 113 S CB 0.329 63.567 63.200 0.063 0.000 0.972 113 S HN 0.402 nan 8.310 nan 0.000 0.486 114 V N 5.982 125.977 119.914 0.135 0.000 2.638 114 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 114 V C -0.463 175.730 176.094 0.165 0.000 1.052 114 V CA -1.081 61.333 62.300 0.189 0.000 0.885 114 V CB 2.087 34.107 31.823 0.327 0.000 0.999 114 V HN 0.860 nan 8.190 nan 0.000 0.424 115 N N 3.864 122.647 118.700 0.139 0.000 2.362 115 N HA 0.700 5.440 4.740 -0.000 0.000 0.298 115 N C -1.259 174.365 175.510 0.190 0.000 1.048 115 N CA -0.354 52.778 53.050 0.137 0.000 0.858 115 N CB 2.694 41.219 38.487 0.063 0.000 1.218 115 N HN 0.563 nan 8.380 nan 0.000 0.488 116 I N 0.742 121.466 120.570 0.257 0.000 2.499 116 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 116 I C 0.309 176.524 176.117 0.163 0.000 1.048 116 I CA -0.803 60.615 61.300 0.197 0.000 1.062 116 I CB 2.238 40.360 38.000 0.203 0.000 1.238 116 I HN 0.389 nan 8.210 nan 0.000 0.426 117 G N 4.659 113.522 108.800 0.105 0.000 2.563 117 G HA2 0.542 4.502 3.960 -0.000 0.000 0.302 117 G HA3 0.542 4.502 3.960 -0.000 0.000 0.302 117 G C -1.209 173.729 174.900 0.064 0.000 1.301 117 G CA -0.724 44.424 45.100 0.080 0.000 0.965 117 G HN 0.441 nan 8.290 nan 0.000 0.480 118 K N 1.394 121.822 120.400 0.048 0.000 2.276 118 K HA 0.253 4.573 4.320 -0.000 0.000 0.283 118 K C -0.605 175.996 176.600 0.002 0.000 1.044 118 K CA -0.485 55.817 56.287 0.024 0.000 0.944 118 K CB 1.173 33.674 32.500 0.001 0.000 1.012 118 K HN 0.450 nan 8.250 nan 0.000 0.472 119 D N 2.025 122.417 120.400 -0.013 0.000 2.432 119 D HA 0.068 4.708 4.640 -0.000 0.000 0.258 119 D C 0.219 176.500 176.300 -0.032 0.000 1.146 119 D CA -0.359 53.619 54.000 -0.036 0.000 1.015 119 D CB 0.820 41.577 40.800 -0.073 0.000 1.107 119 D HN 0.332 nan 8.370 nan 0.000 0.529 120 Q N -0.018 119.762 119.800 -0.033 0.000 2.395 120 Q HA 0.293 4.633 4.340 -0.000 0.000 0.271 120 Q C -0.004 175.978 176.000 -0.031 0.000 1.026 120 Q CA 0.299 56.086 55.803 -0.027 0.000 0.900 120 Q CB 0.772 29.498 28.738 -0.021 0.000 1.266 120 Q HN 0.480 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.682 115.700 -0.030 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517