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 1nq3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLVRRIISTA KAPAAIGPYS QAVLVDRTIY ISGQLGMDPA SGQLVPGGVV DATA SEQUENCE EEAKQALTNI GEILKAAGCD FTNVVKATVL LADINDFSAV NDVYKQYFQS DATA SEQUENCE SFPARAAYQV AALPKGGRVE IEAIAVQGPL TTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.606 174.600 0.011 0.000 1.055 3 S CA 0.000 58.205 58.200 0.009 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 L N 3.773 125.004 121.223 0.013 0.000 2.325 4 L HA 0.686 5.026 4.340 -0.000 0.000 0.279 4 L C 0.421 177.301 176.870 0.017 0.000 1.054 4 L CA -1.056 53.794 54.840 0.017 0.000 0.804 4 L CB 1.722 43.795 42.059 0.023 0.000 1.200 4 L HN 0.492 nan 8.230 nan 0.000 0.436 5 V N 4.714 124.638 119.914 0.017 0.000 2.432 5 V HA 0.400 4.519 4.120 -0.000 0.000 0.275 5 V C -0.182 175.925 176.094 0.021 0.000 1.043 5 V CA -0.339 61.970 62.300 0.015 0.000 0.925 5 V CB 1.260 33.090 31.823 0.011 0.000 0.985 5 V HN 0.767 nan 8.190 nan 0.000 0.466 6 R N 7.375 127.888 120.500 0.021 0.000 2.534 6 R HA 0.597 4.937 4.340 -0.000 0.000 0.301 6 R C -1.011 175.301 176.300 0.021 0.000 0.961 6 R CA -0.693 55.423 56.100 0.028 0.000 0.871 6 R CB 1.586 31.903 30.300 0.029 0.000 1.170 6 R HN 0.962 nan 8.270 nan 0.000 0.446 7 R N 4.193 124.707 120.500 0.023 0.000 2.628 7 R HA 0.432 4.771 4.340 -0.000 0.000 0.288 7 R C -0.527 175.783 176.300 0.017 0.000 0.980 7 R CA -0.961 55.148 56.100 0.015 0.000 0.891 7 R CB 1.294 31.599 30.300 0.008 0.000 1.188 7 R HN 0.268 nan 8.270 nan 0.000 0.450 8 I N 4.349 124.925 120.570 0.009 0.000 2.337 8 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 8 I C 0.538 176.653 176.117 -0.004 0.000 1.046 8 I CA -0.966 60.337 61.300 0.005 0.000 1.324 8 I CB 0.680 38.677 38.000 -0.005 0.000 1.409 8 I HN 0.572 nan 8.210 nan 0.000 0.494 9 I N 5.037 125.606 120.570 -0.001 0.000 2.474 9 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 9 I C 0.651 176.756 176.117 -0.021 0.000 1.048 9 I CA 0.141 61.435 61.300 -0.010 0.000 1.383 9 I CB 1.110 39.106 38.000 -0.007 0.000 1.412 9 I HN 0.523 nan 8.210 nan 0.000 0.531 10 S N 4.152 119.837 115.700 -0.025 0.000 2.546 10 S HA 0.749 5.219 4.470 -0.000 0.000 0.272 10 S C -0.773 173.810 174.600 -0.027 0.000 1.140 10 S CA -0.281 57.899 58.200 -0.033 0.000 0.920 10 S CB 1.459 64.637 63.200 -0.038 0.000 1.083 10 S HN 0.690 nan 8.310 nan 0.000 0.476 11 T N 2.750 117.288 114.554 -0.027 0.000 2.956 11 T HA 0.571 4.921 4.350 -0.000 0.000 0.312 11 T C 0.751 175.441 174.700 -0.018 0.000 1.151 11 T CA -0.144 61.944 62.100 -0.021 0.000 1.024 11 T CB 1.645 70.501 68.868 -0.020 0.000 1.140 11 T HN 0.682 nan 8.240 nan 0.000 0.473 12 A N 1.299 124.111 122.820 -0.014 0.000 2.123 12 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 12 A C 1.843 179.424 177.584 -0.004 0.000 1.152 12 A CA 0.665 52.696 52.037 -0.010 0.000 0.728 12 A CB -0.163 18.832 19.000 -0.008 0.000 0.814 12 A HN 0.526 nan 8.150 nan 0.000 0.464 13 K N 0.343 120.741 120.400 -0.004 0.000 2.555 13 K HA 0.265 4.585 4.320 -0.000 0.000 0.193 13 K C 0.315 176.919 176.600 0.006 0.000 1.032 13 K CA 0.809 57.098 56.287 0.002 0.000 1.004 13 K CB -0.564 31.937 32.500 0.001 0.000 0.804 13 K HN 0.472 nan 8.250 nan 0.000 0.496 14 A N 1.741 124.564 122.820 0.004 0.000 2.539 14 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 14 A C -2.753 174.838 177.584 0.011 0.000 1.073 14 A CA -1.697 50.346 52.037 0.011 0.000 0.700 14 A CB 1.408 20.413 19.000 0.008 0.000 1.296 14 A HN -0.161 nan 8.150 nan 0.000 0.405 15 P HA 0.154 nan 4.420 nan 0.000 0.261 15 P C 0.116 177.425 177.300 0.015 0.000 1.173 15 P CA 0.685 63.802 63.100 0.028 0.000 0.760 15 P CB 0.336 32.065 31.700 0.049 0.000 0.783 16 A N 3.743 126.563 122.820 -0.000 0.000 2.477 16 A HA 0.408 4.728 4.320 -0.000 0.000 0.246 16 A C 0.875 178.413 177.584 -0.077 0.000 1.078 16 A CA -0.103 51.911 52.037 -0.039 0.000 0.770 16 A CB -0.182 18.798 19.000 -0.033 0.000 1.011 16 A HN 0.604 nan 8.150 nan 0.000 0.494 17 A N 3.836 126.524 122.820 -0.220 0.000 2.666 17 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 17 A C 0.083 177.414 177.584 -0.422 0.000 1.470 17 A CA -0.205 51.471 52.037 -0.602 0.000 1.159 17 A CB -0.608 17.851 19.000 -0.901 0.000 1.116 17 A HN 0.596 nan 8.150 nan 0.000 0.548 18 I N 2.907 123.402 120.570 -0.125 0.000 2.291 18 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 18 I C 0.970 177.164 176.117 0.128 0.000 1.064 18 I CA 0.980 62.284 61.300 0.007 0.000 1.269 18 I CB -0.452 37.584 38.000 0.061 0.000 1.418 18 I HN 0.906 nan 8.210 nan 0.000 0.485 19 G N 9.169 118.003 108.800 0.057 0.000 2.318 19 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.367 19 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.367 19 G C -2.635 172.341 174.900 0.127 0.000 1.260 19 G CA -0.727 44.454 45.100 0.136 0.000 1.055 19 G HN 0.388 nan 8.290 nan 0.000 0.484 20 P HA 0.377 nan 4.420 nan 0.000 0.220 20 P C -1.035 176.410 177.300 0.242 0.000 1.778 20 P CA 0.452 63.640 63.100 0.148 0.000 0.912 20 P CB -0.932 30.828 31.700 0.101 0.000 1.861 21 Y N -2.928 117.376 120.300 0.005 0.000 2.656 21 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 21 Y C -1.140 174.766 175.900 0.010 0.000 1.179 21 Y CA -1.470 56.634 58.100 0.007 0.000 1.050 21 Y CB 0.257 38.723 38.460 0.009 0.000 1.308 21 Y HN -0.200 nan 8.280 nan 0.000 0.456 22 S N 1.183 116.870 115.700 -0.022 0.000 2.568 22 S HA 0.279 4.749 4.470 -0.000 0.000 0.302 22 S C 0.350 174.941 174.600 -0.014 0.000 1.082 22 S CA -0.923 57.212 58.200 -0.108 0.000 1.009 22 S CB 1.891 65.079 63.200 -0.020 0.000 1.069 22 S HN 0.805 nan 8.310 nan 0.000 0.500 23 Q N 0.519 120.285 119.800 -0.057 0.000 2.135 23 Q HA 0.034 4.373 4.340 -0.000 0.000 0.204 23 Q C 0.473 176.513 176.000 0.067 0.000 0.981 23 Q CA 1.169 56.986 55.803 0.023 0.000 0.856 23 Q CB -0.031 28.701 28.738 -0.010 0.000 0.902 23 Q HN 0.743 nan 8.270 nan 0.000 0.425 24 A N -0.724 122.126 122.820 0.051 0.000 2.590 24 A HA 0.534 4.854 4.320 -0.000 0.000 0.294 24 A C -1.614 176.011 177.584 0.069 0.000 1.046 24 A CA -0.719 51.361 52.037 0.072 0.000 0.684 24 A CB 1.476 20.503 19.000 0.044 0.000 1.279 24 A HN -0.051 nan 8.150 nan 0.000 0.415 25 V N 1.854 121.835 119.914 0.111 0.000 2.487 25 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 25 V C -0.428 175.741 176.094 0.126 0.000 1.028 25 V CA -0.456 61.911 62.300 0.110 0.000 0.860 25 V CB 1.617 33.515 31.823 0.126 0.000 0.991 25 V HN 0.809 nan 8.190 nan 0.000 0.427 26 L N 5.834 127.102 121.223 0.074 0.000 2.287 26 L HA 0.766 5.106 4.340 -0.000 0.000 0.287 26 L C -0.998 175.912 176.870 0.067 0.000 1.022 26 L CA -0.418 54.453 54.840 0.052 0.000 0.814 26 L CB 1.591 43.661 42.059 0.017 0.000 1.217 26 L HN 0.539 nan 8.230 nan 0.000 0.420 27 V N 5.481 125.448 119.914 0.088 0.000 2.525 27 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 27 V C 0.142 176.274 176.094 0.063 0.000 1.034 27 V CA 0.069 62.420 62.300 0.085 0.000 0.863 27 V CB 1.421 33.320 31.823 0.127 0.000 0.999 27 V HN 1.051 nan 8.190 nan 0.000 0.423 28 D N 4.534 124.958 120.400 0.040 0.000 4.566 28 D HA -0.244 4.396 4.640 -0.000 0.000 0.168 28 D C 1.132 177.440 176.300 0.014 0.000 0.658 28 D CA 2.402 56.418 54.000 0.027 0.000 1.285 28 D CB -0.472 40.348 40.800 0.034 0.000 0.770 28 D HN 0.767 nan 8.370 nan 0.000 0.517 29 R N -0.886 119.618 120.500 0.006 0.000 2.539 29 R HA 0.269 4.608 4.340 -0.000 0.000 0.342 29 R C -0.429 175.847 176.300 -0.038 0.000 0.941 29 R CA 0.161 56.254 56.100 -0.012 0.000 1.146 29 R CB 1.286 31.579 30.300 -0.010 0.000 1.541 29 R HN 0.111 nan 8.270 nan 0.000 0.525 30 T N 1.826 116.351 114.554 -0.048 0.000 2.837 30 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 30 T C 0.016 174.598 174.700 -0.197 0.000 0.984 30 T CA -0.143 61.866 62.100 -0.152 0.000 1.049 30 T CB 1.599 70.352 68.868 -0.192 0.000 0.947 30 T HN 0.019 nan 8.240 nan 0.000 0.472 31 I N 3.410 123.819 120.570 -0.268 0.000 2.355 31 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 31 I C -0.951 174.988 176.117 -0.297 0.000 0.999 31 I CA -0.906 60.281 61.300 -0.189 0.000 1.163 31 I CB 0.956 38.896 38.000 -0.100 0.000 1.316 31 I HN 0.609 nan 8.210 nan 0.000 0.454 32 Y N 6.710 127.023 120.300 0.022 0.000 2.404 32 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 32 Y C 0.257 176.177 175.900 0.034 0.000 0.970 32 Y CA -0.466 57.653 58.100 0.031 0.000 1.180 32 Y CB 0.784 39.263 38.460 0.032 0.000 1.138 32 Y HN 0.379 nan 8.280 nan 0.000 0.510 33 I N 2.773 123.422 120.570 0.131 0.000 2.331 33 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 33 I C 0.292 176.482 176.117 0.122 0.000 0.998 33 I CA -0.485 60.875 61.300 0.101 0.000 1.267 33 I CB 1.186 39.218 38.000 0.053 0.000 1.386 33 I HN 0.533 nan 8.210 nan 0.000 0.476 34 S N 3.765 119.544 115.700 0.132 0.000 2.573 34 S HA 0.134 4.604 4.470 -0.000 0.000 0.277 34 S C 0.676 175.335 174.600 0.098 0.000 1.346 34 S CA -0.485 57.796 58.200 0.134 0.000 1.034 34 S CB 0.775 64.108 63.200 0.222 0.000 0.879 34 S HN 0.830 nan 8.310 nan 0.000 0.528 35 G N 1.995 110.832 108.800 0.062 0.000 2.305 35 G HA2 0.216 4.176 3.960 -0.000 0.000 0.243 35 G HA3 0.216 4.176 3.960 -0.000 0.000 0.243 35 G C -0.429 174.502 174.900 0.051 0.000 1.288 35 G CA -0.306 44.820 45.100 0.044 0.000 0.901 35 G HN 0.494 nan 8.290 nan 0.000 0.516 36 Q N 1.051 120.883 119.800 0.053 0.000 2.312 36 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 36 Q C 0.036 176.060 176.000 0.040 0.000 0.995 36 Q CA -0.456 55.379 55.803 0.054 0.000 0.853 36 Q CB 2.463 31.235 28.738 0.056 0.000 1.300 36 Q HN 0.467 nan 8.270 nan 0.000 0.448 37 L N -0.615 120.630 121.223 0.037 0.000 2.347 37 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 37 L C 1.151 178.040 176.870 0.031 0.000 1.019 37 L CA -1.012 53.844 54.840 0.028 0.000 0.806 37 L CB 0.938 43.011 42.059 0.024 0.000 1.339 37 L HN 0.756 nan 8.230 nan 0.000 0.463 38 G N 1.032 109.849 108.800 0.027 0.000 3.401 38 G HA2 0.340 4.300 3.960 -0.000 0.000 0.251 38 G HA3 0.340 4.300 3.960 -0.000 0.000 0.251 38 G C -0.072 174.845 174.900 0.028 0.000 0.960 38 G CA -0.277 44.840 45.100 0.028 0.000 1.900 38 G HN 0.300 nan 8.290 nan 0.000 0.645 39 M N 0.661 120.280 119.600 0.031 0.000 2.318 39 M HA 0.209 4.689 4.480 -0.000 0.000 0.347 39 M C -0.024 176.294 176.300 0.030 0.000 1.175 39 M CA -0.679 54.639 55.300 0.031 0.000 1.075 39 M CB 1.586 34.208 32.600 0.036 0.000 1.614 39 M HN 0.128 nan 8.290 nan 0.000 0.456 40 D N 3.549 123.964 120.400 0.026 0.000 2.390 40 D HA 0.102 4.742 4.640 -0.000 0.000 0.249 40 D C -2.021 174.293 176.300 0.023 0.000 1.144 40 D CA -1.458 52.556 54.000 0.024 0.000 0.880 40 D CB 1.553 42.365 40.800 0.020 0.000 1.182 40 D HN 0.246 nan 8.370 nan 0.000 0.451 41 P HA -0.179 nan 4.420 nan 0.000 0.212 41 P C 0.980 178.289 177.300 0.014 0.000 1.178 41 P CA 2.038 65.149 63.100 0.018 0.000 0.915 41 P CB 0.096 31.806 31.700 0.016 0.000 0.788 42 A N -0.920 121.907 122.820 0.012 0.000 1.877 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 42 A C 2.538 180.128 177.584 0.011 0.000 1.186 42 A CA 2.376 54.419 52.037 0.010 0.000 0.620 42 A CB -1.697 17.308 19.000 0.009 0.000 0.822 42 A HN 0.246 nan 8.150 nan 0.000 0.443 43 S N -1.563 114.145 115.700 0.014 0.000 2.357 43 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 43 S C 1.587 176.198 174.600 0.017 0.000 1.031 43 S CA 1.940 60.148 58.200 0.014 0.000 0.982 43 S CB -0.547 62.662 63.200 0.015 0.000 0.853 43 S HN 1.973 nan 8.310 nan 0.000 0.458 44 G N 0.213 109.026 108.800 0.021 0.000 2.143 44 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.249 44 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.249 44 G C -0.197 174.719 174.900 0.027 0.000 0.981 44 G CA 0.463 45.579 45.100 0.027 0.000 0.665 44 G HN 0.618 nan 8.290 nan 0.000 0.528 45 Q N -0.962 118.851 119.800 0.023 0.000 2.306 45 Q HA 0.747 5.087 4.340 -0.000 0.000 0.265 45 Q C 0.158 176.171 176.000 0.021 0.000 1.022 45 Q CA -0.947 54.868 55.803 0.021 0.000 0.853 45 Q CB 1.575 30.323 28.738 0.017 0.000 1.327 45 Q HN 0.236 nan 8.270 nan 0.000 0.449 46 L N 1.976 123.211 121.223 0.020 0.000 2.513 46 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 46 L C -0.477 176.403 176.870 0.018 0.000 1.187 46 L CA 0.442 55.293 54.840 0.019 0.000 0.895 46 L CB 0.458 42.527 42.059 0.017 0.000 1.147 46 L HN 0.562 nan 8.230 nan 0.000 0.483 47 V N 8.717 128.643 119.914 0.019 0.000 2.655 47 V HA 0.268 4.388 4.120 -0.000 0.000 0.300 47 V C -1.640 174.464 176.094 0.017 0.000 1.044 47 V CA -1.172 61.139 62.300 0.019 0.000 1.095 47 V CB 0.769 32.605 31.823 0.021 0.000 0.952 47 V HN 0.874 nan 8.190 nan 0.000 0.485 48 P HA 0.449 nan 4.420 nan 0.000 0.276 48 P C 0.444 177.752 177.300 0.013 0.000 1.252 48 P CA 0.631 63.738 63.100 0.013 0.000 0.802 48 P CB 1.476 33.183 31.700 0.011 0.000 1.035 49 G N -1.276 107.531 108.800 0.012 0.000 2.316 49 G HA2 0.186 4.146 3.960 -0.000 0.000 0.203 49 G HA3 0.186 4.146 3.960 -0.000 0.000 0.203 49 G C 0.426 175.333 174.900 0.012 0.000 0.999 49 G CA 0.259 45.366 45.100 0.012 0.000 0.649 49 G HN 1.078 nan 8.290 nan 0.000 0.489 50 G N -1.708 107.100 108.800 0.013 0.000 2.526 50 G HA2 0.166 4.126 3.960 -0.000 0.000 0.250 50 G HA3 0.166 4.126 3.960 -0.000 0.000 0.250 50 G C 0.916 175.825 174.900 0.015 0.000 1.289 50 G CA 0.952 46.060 45.100 0.013 0.000 0.947 50 G HN 1.586 nan 8.290 nan 0.000 0.517 51 V N 0.203 120.126 119.914 0.014 0.000 2.324 51 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 51 V C 3.057 179.162 176.094 0.018 0.000 1.060 51 V CA 3.432 65.741 62.300 0.016 0.000 1.042 51 V CB -0.621 31.212 31.823 0.015 0.000 0.650 51 V HN 1.094 nan 8.190 nan 0.000 0.450 52 V N -0.180 119.743 119.914 0.016 0.000 2.343 52 V HA -0.170 3.949 4.120 -0.000 0.000 0.247 52 V C 2.662 178.772 176.094 0.027 0.000 1.051 52 V CA 2.178 64.489 62.300 0.019 0.000 1.036 52 V CB -0.719 31.112 31.823 0.013 0.000 0.654 52 V HN 0.558 nan 8.190 nan 0.000 0.451 53 E N 0.097 120.311 120.200 0.024 0.000 2.072 53 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 53 E C 2.258 178.876 176.600 0.030 0.000 0.985 53 E CA 1.119 57.535 56.400 0.027 0.000 0.801 53 E CB -0.155 29.558 29.700 0.021 0.000 0.750 53 E HN 0.690 nan 8.360 nan 0.000 0.452 54 E N 0.643 120.859 120.200 0.026 0.000 2.077 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 54 E C 2.006 178.623 176.600 0.030 0.000 0.989 54 E CA 1.027 57.443 56.400 0.026 0.000 0.800 54 E CB -0.092 29.621 29.700 0.022 0.000 0.746 54 E HN 0.189 nan 8.360 nan 0.000 0.452 55 A N 1.562 124.402 122.820 0.033 0.000 1.902 55 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 55 A C 1.939 179.544 177.584 0.034 0.000 1.181 55 A CA 1.551 53.611 52.037 0.039 0.000 0.623 55 A CB -0.282 18.747 19.000 0.047 0.000 0.818 55 A HN 0.055 nan 8.150 nan 0.000 0.443 56 K N -1.134 119.297 120.400 0.052 0.000 2.057 56 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 56 K C 2.396 179.028 176.600 0.054 0.000 1.050 56 K CA 1.561 57.895 56.287 0.078 0.000 0.935 56 K CB -0.135 32.419 32.500 0.091 0.000 0.715 56 K HN 0.458 nan 8.250 nan 0.000 0.439 57 Q N 1.002 120.828 119.800 0.043 0.000 2.079 57 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 57 Q C 1.886 177.903 176.000 0.029 0.000 0.974 57 Q CA 1.918 57.745 55.803 0.039 0.000 0.840 57 Q CB -0.341 28.418 28.738 0.035 0.000 0.898 57 Q HN 0.294 nan 8.270 nan 0.000 0.430 58 A N 0.210 123.043 122.820 0.022 0.000 1.883 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 58 A C 2.155 179.744 177.584 0.008 0.000 1.186 58 A CA 1.666 53.717 52.037 0.023 0.000 0.624 58 A CB -0.932 18.086 19.000 0.030 0.000 0.822 58 A HN 0.457 nan 8.150 nan 0.000 0.444 59 L N -0.937 120.253 121.223 -0.055 0.000 2.093 59 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 59 L C 2.777 179.620 176.870 -0.045 0.000 1.085 59 L CA 1.643 56.380 54.840 -0.171 0.000 0.755 59 L CB -0.717 40.938 42.059 -0.672 0.000 0.904 59 L HN 0.359 nan 8.230 nan 0.000 0.435 60 T N -0.615 113.941 114.554 0.004 0.000 2.746 60 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 60 T C 1.615 176.360 174.700 0.074 0.000 1.039 60 T CA 1.634 63.795 62.100 0.102 0.000 1.142 60 T CB -0.365 68.561 68.868 0.098 0.000 0.866 60 T HN 0.430 nan 8.240 nan 0.000 0.444 61 N N 0.586 119.312 118.700 0.044 0.000 2.104 61 N HA -0.023 4.716 4.740 -0.000 0.000 0.190 61 N C 1.827 177.343 175.510 0.010 0.000 1.024 61 N CA 0.968 54.035 53.050 0.029 0.000 0.853 61 N CB -0.220 38.286 38.487 0.033 0.000 1.008 61 N HN 0.327 nan 8.380 nan 0.000 0.424 62 I N 0.709 121.289 120.570 0.016 0.000 2.252 62 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 62 I C 2.586 178.594 176.117 -0.182 0.000 1.102 62 I CA 0.905 62.183 61.300 -0.036 0.000 1.385 62 I CB -0.613 37.405 38.000 0.030 0.000 1.064 62 I HN 0.211 nan 8.210 nan 0.000 0.414 63 G N 0.451 109.168 108.800 -0.139 0.000 2.442 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 63 G C 1.557 176.354 174.900 -0.171 0.000 1.141 63 G CA 0.536 45.457 45.100 -0.299 0.000 0.763 63 G HN 0.281 nan 8.290 nan 0.000 0.554 64 E N 0.431 120.591 120.200 -0.066 0.000 2.107 64 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 64 E C 2.698 179.259 176.600 -0.066 0.000 0.982 64 E CA 0.275 56.647 56.400 -0.046 0.000 0.809 64 E CB -0.180 29.513 29.700 -0.012 0.000 0.756 64 E HN 0.330 nan 8.360 nan 0.000 0.459 65 I N 1.171 121.698 120.570 -0.072 0.000 2.163 65 I HA -0.251 3.918 4.170 -0.000 0.000 0.243 65 I C 2.573 178.635 176.117 -0.091 0.000 1.085 65 I CA 1.019 62.281 61.300 -0.064 0.000 1.347 65 I CB -1.227 36.745 38.000 -0.047 0.000 1.044 65 I HN 0.099 nan 8.210 nan 0.000 0.408 66 L N 0.380 121.509 121.223 -0.156 0.000 2.042 66 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 66 L C 2.656 179.445 176.870 -0.134 0.000 1.076 66 L CA 1.461 56.193 54.840 -0.180 0.000 0.749 66 L CB -0.612 41.250 42.059 -0.329 0.000 0.893 66 L HN 0.261 nan 8.230 nan 0.000 0.432 67 K N 0.544 120.869 120.400 -0.125 0.000 2.009 67 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 67 K C 2.008 178.574 176.600 -0.057 0.000 1.049 67 K CA 1.548 57.787 56.287 -0.081 0.000 0.929 67 K CB -0.179 32.285 32.500 -0.061 0.000 0.714 67 K HN 0.271 nan 8.250 nan 0.000 0.440 68 A N 0.124 122.914 122.820 -0.051 0.000 2.225 68 A HA -0.005 4.314 4.320 -0.000 0.000 0.215 68 A C 1.709 179.272 177.584 -0.036 0.000 1.164 68 A CA 1.548 53.563 52.037 -0.037 0.000 0.710 68 A CB -0.379 18.602 19.000 -0.032 0.000 0.780 68 A HN 0.456 nan 8.150 nan 0.000 0.473 69 A N -2.002 120.791 122.820 -0.045 0.000 2.503 69 A HA 0.482 4.802 4.320 -0.000 0.000 0.263 69 A C 1.431 178.991 177.584 -0.040 0.000 1.258 69 A CA 0.818 52.831 52.037 -0.039 0.000 0.936 69 A CB -0.620 18.353 19.000 -0.044 0.000 1.070 69 A HN 1.770 nan 8.150 nan 0.000 0.522 70 G N -1.118 107.657 108.800 -0.042 0.000 2.198 70 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 70 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 70 G C 0.074 174.947 174.900 -0.045 0.000 1.042 70 G CA 0.259 45.337 45.100 -0.037 0.000 0.791 70 G HN 0.736 nan 8.290 nan 0.000 0.502 71 C N -0.366 118.895 119.300 -0.066 0.000 3.108 71 C HA 0.930 5.390 4.460 -0.000 0.000 0.321 71 C C -0.058 174.865 174.990 -0.112 0.000 1.357 71 C CA 0.020 58.990 59.018 -0.079 0.000 1.562 71 C CB 2.032 29.718 27.740 -0.090 0.000 2.003 71 C HN 0.811 nan 8.230 nan 0.000 0.460 72 D N -1.366 118.966 120.400 -0.114 0.000 2.732 72 D HA 0.422 5.061 4.640 -0.000 0.000 0.292 72 D C 0.032 176.232 176.300 -0.167 0.000 1.135 72 D CA -0.747 53.166 54.000 -0.144 0.000 1.071 72 D CB 0.050 40.831 40.800 -0.033 0.000 1.457 72 D HN 0.251 nan 8.370 nan 0.000 0.547 73 F N -0.218 119.692 119.950 -0.066 0.000 2.373 73 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 73 F C 2.503 178.324 175.800 0.035 0.000 1.080 73 F CA 1.634 59.577 58.000 -0.094 0.000 1.417 73 F CB -0.524 38.250 39.000 -0.376 0.000 1.070 73 F HN 0.550 nan 8.300 nan 0.000 0.546 74 T N -3.514 111.135 114.554 0.159 0.000 3.072 74 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 74 T C 1.314 176.078 174.700 0.106 0.000 1.127 74 T CA 1.248 63.431 62.100 0.138 0.000 1.107 74 T CB -0.583 68.325 68.868 0.066 0.000 0.910 74 T HN 0.231 nan 8.240 nan 0.000 0.513 75 N N 0.516 119.260 118.700 0.073 0.000 2.353 75 N HA 0.199 4.939 4.740 -0.000 0.000 0.185 75 N C -0.308 175.236 175.510 0.058 0.000 1.098 75 N CA -0.093 52.979 53.050 0.037 0.000 0.872 75 N CB 0.309 38.789 38.487 -0.013 0.000 0.970 75 N HN 0.252 nan 8.380 nan 0.000 0.467 76 V N 1.746 121.744 119.914 0.139 0.000 2.521 76 V HA 0.018 4.138 4.120 -0.000 0.000 0.286 76 V C 1.359 177.531 176.094 0.130 0.000 1.034 76 V CA 0.004 62.403 62.300 0.166 0.000 1.045 76 V CB 1.201 33.236 31.823 0.355 0.000 0.974 76 V HN 0.146 nan 8.190 nan 0.000 0.480 77 V N 1.392 121.350 119.914 0.074 0.000 3.635 77 V HA 0.486 4.606 4.120 -0.000 0.000 0.266 77 V C 0.300 176.427 176.094 0.055 0.000 1.316 77 V CA 0.285 62.616 62.300 0.053 0.000 1.060 77 V CB 0.195 32.032 31.823 0.023 0.000 0.820 77 V HN 0.712 nan 8.190 nan 0.000 0.447 78 K N 0.935 121.375 120.400 0.066 0.000 2.543 78 K HA 0.815 5.135 4.320 -0.000 0.000 0.255 78 K C -1.278 175.384 176.600 0.103 0.000 0.934 78 K CA 0.363 56.694 56.287 0.073 0.000 0.810 78 K CB 2.072 34.607 32.500 0.059 0.000 1.315 78 K HN 0.505 nan 8.250 nan 0.000 0.433 79 A N 2.002 124.891 122.820 0.115 0.000 2.475 79 A HA 0.779 5.099 4.320 -0.000 0.000 0.301 79 A C -1.252 176.391 177.584 0.097 0.000 1.059 79 A CA -0.698 51.428 52.037 0.149 0.000 0.710 79 A CB 1.840 21.003 19.000 0.272 0.000 1.288 79 A HN 0.593 nan 8.150 nan 0.000 0.408 80 T N 1.374 115.978 114.554 0.083 0.000 2.812 80 T HA 0.525 4.874 4.350 -0.000 0.000 0.282 80 T C -0.859 173.826 174.700 -0.025 0.000 0.990 80 T CA -0.314 61.803 62.100 0.027 0.000 0.960 80 T CB 1.261 70.156 68.868 0.045 0.000 0.948 80 T HN 0.524 nan 8.240 nan 0.000 0.438 81 V N 5.440 125.293 119.914 -0.101 0.000 2.313 81 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 81 V C -0.184 175.761 176.094 -0.248 0.000 1.017 81 V CA -0.742 61.494 62.300 -0.107 0.000 0.823 81 V CB 0.693 32.482 31.823 -0.057 0.000 1.010 81 V HN 0.728 nan 8.190 nan 0.000 0.443 82 L N 6.536 127.625 121.223 -0.225 0.000 2.275 82 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 82 L C -0.481 176.300 176.870 -0.148 0.000 1.046 82 L CA -0.247 54.416 54.840 -0.295 0.000 0.805 82 L CB 1.120 43.050 42.059 -0.214 0.000 1.193 82 L HN 0.411 nan 8.230 nan 0.000 0.426 83 L N 1.932 123.074 121.223 -0.135 0.000 2.354 83 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 83 L C 0.850 177.704 176.870 -0.026 0.000 1.005 83 L CA -0.469 54.343 54.840 -0.047 0.000 0.819 83 L CB 1.946 44.000 42.059 -0.009 0.000 1.311 83 L HN 0.703 nan 8.230 nan 0.000 0.423 84 A N 0.222 123.038 122.820 -0.006 0.000 2.072 84 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 84 A C 0.355 177.945 177.584 0.010 0.000 1.156 84 A CA 0.955 52.993 52.037 0.002 0.000 0.701 84 A CB -0.097 18.906 19.000 0.005 0.000 0.816 84 A HN 0.731 nan 8.150 nan 0.000 0.458 85 D N -1.214 119.195 120.400 0.015 0.000 2.855 85 D HA 0.262 4.902 4.640 -0.000 0.000 0.241 85 D C 0.238 176.558 176.300 0.033 0.000 1.277 85 D CA -0.590 53.423 54.000 0.022 0.000 0.918 85 D CB 1.254 42.067 40.800 0.022 0.000 1.462 85 D HN -0.058 nan 8.370 nan 0.000 0.559 86 I N 3.866 124.454 120.570 0.029 0.000 2.657 86 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 86 I C 1.283 177.441 176.117 0.068 0.000 1.212 86 I CA 1.167 62.487 61.300 0.033 0.000 1.453 86 I CB -0.169 37.836 38.000 0.008 0.000 1.092 86 I HN 0.339 nan 8.210 nan 0.000 0.452 87 N N 0.550 119.284 118.700 0.056 0.000 2.515 87 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 87 N C 0.716 176.270 175.510 0.073 0.000 1.109 87 N CA 0.729 53.816 53.050 0.062 0.000 0.903 87 N CB -0.189 38.321 38.487 0.038 0.000 0.969 87 N HN 0.444 nan 8.380 nan 0.000 0.450 88 D N -0.339 120.107 120.400 0.077 0.000 2.339 88 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 88 D C 1.363 177.711 176.300 0.080 0.000 1.050 88 D CA -0.225 53.810 54.000 0.059 0.000 0.856 88 D CB -0.139 40.685 40.800 0.041 0.000 0.922 88 D HN 0.119 nan 8.370 nan 0.000 0.518 89 F N 2.150 122.084 119.950 -0.027 0.000 2.091 89 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 89 F C 2.222 178.000 175.800 -0.036 0.000 1.103 89 F CA 1.273 59.248 58.000 -0.042 0.000 1.228 89 F CB -0.224 38.748 39.000 -0.047 0.000 0.984 89 F HN -0.152 nan 8.300 nan 0.000 0.477 90 S N 0.352 115.951 115.700 -0.168 0.000 2.368 90 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 90 S C 2.347 176.820 174.600 -0.211 0.000 1.030 90 S CA 1.044 59.093 58.200 -0.252 0.000 0.999 90 S CB -0.926 62.226 63.200 -0.080 0.000 0.844 90 S HN 0.538 nan 8.310 nan 0.000 0.459 91 A N 1.103 123.855 122.820 -0.114 0.000 1.908 91 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 91 A C 2.333 179.866 177.584 -0.084 0.000 1.181 91 A CA 1.630 53.624 52.037 -0.072 0.000 0.627 91 A CB -0.859 18.123 19.000 -0.030 0.000 0.818 91 A HN 0.357 nan 8.150 nan 0.000 0.445 92 V N 0.532 120.376 119.914 -0.117 0.000 2.379 92 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 92 V C 2.393 178.403 176.094 -0.139 0.000 1.044 92 V CA 2.148 64.394 62.300 -0.089 0.000 1.036 92 V CB -1.089 30.699 31.823 -0.059 0.000 0.664 92 V HN 0.711 nan 8.190 nan 0.000 0.453 93 N N 0.668 119.131 118.700 -0.395 0.000 2.104 93 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 93 N C 1.493 176.934 175.510 -0.117 0.000 1.024 93 N CA 1.695 54.500 53.050 -0.408 0.000 0.853 93 N CB -0.242 37.770 38.487 -0.791 0.000 1.008 93 N HN 0.420 nan 8.380 nan 0.000 0.424 94 D N -0.708 119.624 120.400 -0.112 0.000 2.144 94 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 94 D C 1.946 178.264 176.300 0.030 0.000 0.984 94 D CA 0.717 54.694 54.000 -0.038 0.000 0.834 94 D CB -0.210 40.561 40.800 -0.047 0.000 0.955 94 D HN 0.132 nan 8.370 nan 0.000 0.465 95 V N 0.275 120.225 119.914 0.059 0.000 2.323 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 95 V C 2.177 178.421 176.094 0.250 0.000 1.041 95 V CA 1.164 63.541 62.300 0.128 0.000 1.025 95 V CB -0.683 31.213 31.823 0.122 0.000 0.656 95 V HN 0.168 nan 8.190 nan 0.000 0.451 96 Y N 2.293 122.653 120.300 0.099 0.000 2.207 96 Y HA -0.311 4.239 4.550 -0.000 0.000 0.287 96 Y C 2.549 178.630 175.900 0.301 0.000 1.156 96 Y CA 2.325 60.531 58.100 0.176 0.000 1.182 96 Y CB -0.138 38.367 38.460 0.075 0.000 0.979 96 Y HN 0.369 nan 8.280 nan 0.000 0.521 97 K N -0.207 120.395 120.400 0.336 0.000 2.365 97 K HA -0.149 4.171 4.320 -0.000 0.000 0.199 97 K C 1.401 178.089 176.600 0.146 0.000 1.045 97 K CA 1.501 57.945 56.287 0.261 0.000 0.962 97 K CB -0.327 32.249 32.500 0.127 0.000 0.759 97 K HN 0.456 nan 8.250 nan 0.000 0.469 98 Q N -0.194 119.623 119.800 0.027 0.000 2.472 98 Q HA -0.052 4.288 4.340 -0.000 0.000 0.208 98 Q C 0.394 176.088 176.000 -0.510 0.000 0.958 98 Q CA 0.822 56.493 55.803 -0.221 0.000 0.932 98 Q CB 0.016 28.559 28.738 -0.326 0.000 1.007 98 Q HN 0.482 nan 8.270 nan 0.000 0.508 99 Y N -1.542 118.493 120.300 -0.442 0.000 2.467 99 Y HA 0.211 4.761 4.550 -0.000 0.000 0.250 99 Y C -0.188 175.063 175.900 -1.082 0.000 1.155 99 Y CA -0.295 57.227 58.100 -0.963 0.000 1.249 99 Y CB 0.722 38.132 38.460 -1.750 0.000 1.146 99 Y HN -0.088 nan 8.280 nan 0.000 0.524 100 F N -0.405 119.522 119.950 -0.038 0.000 2.556 100 F HA 0.408 4.935 4.527 -0.000 0.000 0.314 100 F C 0.778 176.643 175.800 0.108 0.000 1.106 100 F CA -1.033 57.009 58.000 0.071 0.000 0.911 100 F CB 1.839 40.985 39.000 0.244 0.000 1.190 100 F HN -0.289 nan 8.300 nan 0.000 0.448 101 Q N 0.864 120.736 119.800 0.119 0.000 2.390 101 Q HA 0.221 4.561 4.340 -0.000 0.000 0.216 101 Q C 0.191 176.076 176.000 -0.191 0.000 0.916 101 Q CA 0.587 56.404 55.803 0.024 0.000 0.911 101 Q CB 0.855 29.583 28.738 -0.016 0.000 1.035 101 Q HN 0.777 nan 8.270 nan 0.000 0.541 102 S N -2.153 113.246 115.700 -0.502 0.000 2.656 102 S HA 0.336 4.806 4.470 -0.000 0.000 0.265 102 S C -0.516 173.634 174.600 -0.749 0.000 1.132 102 S CA -0.209 57.498 58.200 -0.822 0.000 0.819 102 S CB 1.079 64.089 63.200 -0.316 0.000 1.119 102 S HN 0.053 nan 8.310 nan 0.000 0.476 103 S N -0.063 115.313 115.700 -0.541 0.000 3.628 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.373 103 S C -0.018 174.453 174.600 -0.214 0.000 0.968 103 S CA 0.611 58.665 58.200 -0.244 0.000 1.215 103 S CB -2.191 60.936 63.200 -0.121 0.000 0.912 103 S HN 0.653 nan 8.310 nan 0.000 0.495 104 F N 1.093 121.057 119.950 0.024 0.000 2.595 104 F HA 0.269 4.796 4.527 -0.000 0.000 0.359 104 F C -0.818 174.937 175.800 -0.076 0.000 1.147 104 F CA -1.508 56.456 58.000 -0.061 0.000 1.341 104 F CB -0.328 38.635 39.000 -0.061 0.000 1.104 104 F HN 0.078 nan 8.300 nan 0.000 0.603 105 P HA 0.218 nan 4.420 nan 0.000 0.272 105 P C -0.874 176.460 177.300 0.057 0.000 1.230 105 P CA -0.452 62.665 63.100 0.029 0.000 0.788 105 P CB 0.558 32.250 31.700 -0.013 0.000 0.949 106 A N 2.352 125.205 122.820 0.056 0.000 2.425 106 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 106 A C 0.317 177.927 177.584 0.043 0.000 1.077 106 A CA 0.245 52.311 52.037 0.048 0.000 0.781 106 A CB -0.067 18.959 19.000 0.044 0.000 1.020 106 A HN 0.622 nan 8.150 nan 0.000 0.494 107 R N -0.325 120.191 120.500 0.026 0.000 2.739 107 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 107 R C -1.605 174.701 176.300 0.010 0.000 1.010 107 R CA -0.149 55.958 56.100 0.011 0.000 0.897 107 R CB 1.994 32.270 30.300 -0.041 0.000 1.236 107 R HN 1.251 nan 8.270 nan 0.000 0.466 108 A N 1.289 124.120 122.820 0.019 0.000 2.459 108 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 108 A C -1.767 175.832 177.584 0.026 0.000 1.039 108 A CA -0.252 51.821 52.037 0.061 0.000 0.698 108 A CB 1.917 21.007 19.000 0.150 0.000 1.261 108 A HN 0.820 nan 8.150 nan 0.000 0.405 109 A N 1.478 124.299 122.820 0.001 0.000 2.455 109 A HA 0.976 5.295 4.320 -0.000 0.000 0.300 109 A C -1.010 176.547 177.584 -0.045 0.000 1.040 109 A CA -0.448 51.496 52.037 -0.156 0.000 0.697 109 A CB 0.924 19.758 19.000 -0.277 0.000 1.265 109 A HN 2.126 nan 8.150 nan 0.000 0.407 110 Y N -1.376 118.844 120.300 -0.132 0.000 2.741 110 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 110 Y C -0.835 175.028 175.900 -0.061 0.000 1.226 110 Y CA -0.944 57.087 58.100 -0.114 0.000 1.072 110 Y CB 0.915 39.320 38.460 -0.092 0.000 1.331 110 Y HN 0.665 nan 8.280 nan 0.000 0.453 111 Q N 2.459 122.331 119.800 0.120 0.000 2.274 111 Q HA 0.637 4.977 4.340 -0.000 0.000 0.256 111 Q C -0.628 175.442 176.000 0.116 0.000 0.927 111 Q CA -0.890 54.947 55.803 0.057 0.000 0.939 111 Q CB 1.667 30.430 28.738 0.041 0.000 1.201 111 Q HN 0.769 nan 8.270 nan 0.000 0.426 112 V N 0.490 120.438 119.914 0.057 0.000 3.302 112 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 112 V C 0.727 176.845 176.094 0.041 0.000 1.111 112 V CA 0.238 62.584 62.300 0.077 0.000 1.029 112 V CB 0.892 32.746 31.823 0.051 0.000 1.170 112 V HN 0.902 nan 8.190 nan 0.000 0.452 113 A N 0.637 123.479 122.820 0.035 0.000 1.930 113 A HA 0.715 5.035 4.320 -0.000 0.000 0.215 113 A C 1.212 178.804 177.584 0.013 0.000 1.176 113 A CA 1.247 53.297 52.037 0.021 0.000 0.632 113 A CB -0.485 18.526 19.000 0.018 0.000 0.819 113 A HN 2.250 nan 8.150 nan 0.000 0.445 114 A N -1.608 121.218 122.820 0.011 0.000 2.594 114 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 114 A C -1.104 176.480 177.584 -0.000 0.000 1.056 114 A CA -0.554 51.486 52.037 0.004 0.000 0.693 114 A CB 0.434 19.437 19.000 0.004 0.000 1.278 114 A HN 0.256 nan 8.150 nan 0.000 0.408 115 L N 1.142 122.363 121.223 -0.004 0.000 2.313 115 L HA 0.581 4.921 4.340 -0.000 0.000 0.268 115 L C -2.220 174.645 176.870 -0.008 0.000 1.010 115 L CA -2.339 52.496 54.840 -0.009 0.000 0.814 115 L CB 1.798 43.850 42.059 -0.010 0.000 1.304 115 L HN 0.451 nan 8.230 nan 0.000 0.441 116 P HA 0.077 nan 4.420 nan 0.000 0.268 116 P C -0.679 176.619 177.300 -0.003 0.000 1.205 116 P CA -0.074 63.019 63.100 -0.012 0.000 0.771 116 P CB 0.307 31.993 31.700 -0.024 0.000 0.858 117 K N 1.921 122.321 120.400 0.001 0.000 3.088 117 K HA -0.217 4.103 4.320 -0.000 0.000 0.273 117 K C 0.911 177.514 176.600 0.006 0.000 1.111 117 K CA 0.660 56.950 56.287 0.006 0.000 0.803 117 K CB -2.346 30.160 32.500 0.010 0.000 1.226 117 K HN 1.001 nan 8.250 nan 0.000 0.485 118 G N -0.458 108.344 108.800 0.004 0.000 2.225 118 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 118 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 118 G C 0.466 175.370 174.900 0.006 0.000 1.024 118 G CA 0.306 45.409 45.100 0.005 0.000 0.784 118 G HN 0.758 nan 8.290 nan 0.000 0.507 119 G N -1.181 107.622 108.800 0.005 0.000 2.554 119 G HA2 0.437 4.397 3.960 -0.000 0.000 0.238 119 G HA3 0.437 4.397 3.960 -0.000 0.000 0.238 119 G C 0.879 175.782 174.900 0.005 0.000 1.259 119 G CA -0.343 44.761 45.100 0.006 0.000 0.843 119 G HN 0.248 nan 8.290 nan 0.000 0.582 120 R N -0.243 120.262 120.500 0.007 0.000 2.290 120 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 120 R C 0.293 176.596 176.300 0.005 0.000 0.913 120 R CA -0.013 56.091 56.100 0.008 0.000 1.040 120 R CB -0.073 30.233 30.300 0.011 0.000 0.992 120 R HN 0.356 nan 8.270 nan 0.000 0.500 121 V N -0.122 119.795 119.914 0.005 0.000 3.077 121 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 121 V C -1.923 174.171 176.094 0.001 0.000 1.276 121 V CA -0.776 61.525 62.300 0.002 0.000 0.993 121 V CB 2.912 34.744 31.823 0.016 0.000 1.076 121 V HN 0.174 nan 8.190 nan 0.000 0.434 122 E N 4.433 124.627 120.200 -0.009 0.000 2.304 122 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 122 E C -1.886 174.715 176.600 0.003 0.000 0.898 122 E CA -0.645 55.754 56.400 -0.002 0.000 0.764 122 E CB 2.129 31.820 29.700 -0.015 0.000 1.216 122 E HN 0.718 nan 8.360 nan 0.000 0.419 123 I N 3.862 124.453 120.570 0.035 0.000 2.466 123 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 123 I C -0.439 175.723 176.117 0.075 0.000 1.026 123 I CA -0.675 60.664 61.300 0.065 0.000 1.078 123 I CB 1.868 39.940 38.000 0.119 0.000 1.249 123 I HN 0.496 nan 8.210 nan 0.000 0.429 124 E N 5.980 126.226 120.200 0.077 0.000 2.244 124 E HA 0.908 5.257 4.350 -0.000 0.000 0.266 124 E C -1.379 175.288 176.600 0.110 0.000 0.914 124 E CA -1.004 55.448 56.400 0.087 0.000 0.794 124 E CB 2.843 32.589 29.700 0.077 0.000 1.210 124 E HN 0.604 nan 8.360 nan 0.000 0.414 125 A N 2.399 125.284 122.820 0.107 0.000 2.594 125 A HA 0.689 5.008 4.320 -0.000 0.000 0.291 125 A C -1.281 176.341 177.584 0.063 0.000 1.105 125 A CA -0.883 51.218 52.037 0.107 0.000 0.694 125 A CB 1.313 20.394 19.000 0.135 0.000 1.291 125 A HN 0.614 nan 8.150 nan 0.000 0.410 126 I N 0.579 121.169 120.570 0.033 0.000 2.498 126 I HA 0.647 4.817 4.170 -0.000 0.000 0.290 126 I C 0.255 176.335 176.117 -0.061 0.000 1.032 126 I CA -0.467 60.791 61.300 -0.070 0.000 1.073 126 I CB 2.045 39.989 38.000 -0.093 0.000 1.251 126 I HN 0.854 nan 8.210 nan 0.000 0.426 127 A N 5.574 128.325 122.820 -0.114 0.000 2.430 127 A HA 0.907 5.227 4.320 -0.000 0.000 0.300 127 A C -1.303 176.219 177.584 -0.103 0.000 1.124 127 A CA -0.570 51.423 52.037 -0.074 0.000 0.766 127 A CB 2.027 20.989 19.000 -0.063 0.000 1.328 127 A HN 0.384 nan 8.150 nan 0.000 0.424 128 V N 1.648 121.525 119.914 -0.062 0.000 2.443 128 V HA 0.310 4.430 4.120 -0.000 0.000 0.293 128 V C 0.060 176.131 176.094 -0.039 0.000 1.021 128 V CA -0.482 61.783 62.300 -0.057 0.000 0.848 128 V CB 1.352 33.151 31.823 -0.040 0.000 0.998 128 V HN 1.004 nan 8.190 nan 0.000 0.424 129 Q N 2.581 122.357 119.800 -0.040 0.000 2.263 129 Q HA 0.309 4.649 4.340 -0.000 0.000 0.289 129 Q C 0.757 176.744 176.000 -0.021 0.000 1.061 129 Q CA 0.555 56.340 55.803 -0.031 0.000 0.927 129 Q CB 0.903 29.624 28.738 -0.027 0.000 1.154 129 Q HN 0.951 nan 8.270 nan 0.000 0.378 130 G N 4.200 112.990 108.800 -0.018 0.000 2.553 130 G HA2 0.297 4.257 3.960 -0.000 0.000 0.278 130 G HA3 0.297 4.257 3.960 -0.000 0.000 0.278 130 G C -2.175 172.718 174.900 -0.011 0.000 1.349 130 G CA -0.935 44.157 45.100 -0.012 0.000 1.037 130 G HN 0.699 nan 8.290 nan 0.000 0.508 131 P HA 0.185 nan 4.420 nan 0.000 0.265 131 P C -1.198 176.099 177.300 -0.005 0.000 1.193 131 P CA -0.080 63.016 63.100 -0.006 0.000 0.765 131 P CB 1.268 32.965 31.700 -0.005 0.000 0.823 132 L N 3.603 124.823 121.223 -0.004 0.000 2.356 132 L HA 0.425 4.765 4.340 -0.000 0.000 0.277 132 L C 0.220 177.089 176.870 -0.002 0.000 0.996 132 L CA -0.061 54.778 54.840 -0.002 0.000 0.822 132 L CB 1.891 43.950 42.059 -0.000 0.000 1.256 132 L HN 0.497 nan 8.230 nan 0.000 0.413 133 T N -0.361 114.192 114.554 -0.001 0.000 2.788 133 T HA 0.592 4.942 4.350 -0.000 0.000 0.296 133 T C 0.216 174.915 174.700 -0.001 0.000 1.009 133 T CA -0.602 61.497 62.100 -0.002 0.000 0.949 133 T CB 0.607 69.474 68.868 -0.001 0.000 0.946 133 T HN 0.501 nan 8.240 nan 0.000 0.453 134 T N 2.979 117.531 114.554 -0.003 0.000 2.788 134 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 134 T C 0.626 175.325 174.700 -0.002 0.000 1.007 134 T CA -0.497 61.600 62.100 -0.004 0.000 1.005 134 T CB 0.888 69.751 68.868 -0.010 0.000 1.012 134 T HN 1.023 nan 8.240 nan 0.000 0.530 135 A N 0.000 122.820 122.820 -0.001 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.001 0.000 0.836 135 A CB 0.000 19.002 19.000 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486