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 2hgr_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.375 176.300 0.126 0.000 2.045 5 D CA 0.000 54.006 54.000 0.010 0.000 0.868 5 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 6 F N 1.717 121.670 119.950 0.005 0.000 2.405 6 F HA 0.363 4.890 4.527 0.000 0.000 0.358 6 F C 0.484 176.289 175.800 0.009 0.000 1.151 6 F CA -0.522 57.482 58.000 0.008 0.000 1.161 6 F CB 1.053 40.058 39.000 0.008 0.000 1.245 6 F HN -0.068 nan 8.300 nan 0.000 0.545 7 E N 3.986 124.310 120.200 0.208 0.000 2.259 7 E HA 0.088 4.438 4.350 0.000 0.000 0.281 7 E C -0.764 175.834 176.600 -0.003 0.000 1.027 7 E CA -0.477 55.972 56.400 0.081 0.000 0.838 7 E CB 0.912 30.657 29.700 0.075 0.000 1.066 7 E HN 0.580 nan 8.360 nan 0.000 0.401 8 E N 3.425 123.616 120.200 -0.015 0.000 2.151 8 E HA 0.363 4.713 4.350 0.000 0.000 0.275 8 E C -0.914 175.668 176.600 -0.030 0.000 0.936 8 E CA -0.876 55.497 56.400 -0.046 0.000 0.777 8 E CB 1.171 30.850 29.700 -0.035 0.000 1.108 8 E HN 0.013 nan 8.360 nan 0.000 0.401 9 K N 4.410 124.787 120.400 -0.038 0.000 2.413 9 K HA 0.268 4.588 4.320 0.000 0.000 0.257 9 K C -1.002 175.583 176.600 -0.024 0.000 0.946 9 K CA -0.610 55.662 56.287 -0.025 0.000 0.823 9 K CB 1.750 34.238 32.500 -0.020 0.000 1.109 9 K HN 0.832 nan 8.250 nan 0.000 0.427 10 M N 6.622 126.208 119.600 -0.022 0.000 2.055 10 M HA 0.170 4.650 4.480 0.000 0.000 0.346 10 M C -0.477 175.809 176.300 -0.024 0.000 1.074 10 M CA -0.295 54.991 55.300 -0.023 0.000 1.009 10 M CB 0.363 32.946 32.600 -0.028 0.000 1.423 10 M HN 0.524 nan 8.290 nan 0.000 0.410 11 I N 3.476 124.033 120.570 -0.020 0.000 2.956 11 I HA 0.134 4.304 4.170 0.000 0.000 0.233 11 I C 0.551 176.649 176.117 -0.032 0.000 1.054 11 I CA 0.373 61.658 61.300 -0.024 0.000 1.456 11 I CB 0.123 38.110 38.000 -0.021 0.000 1.297 11 I HN 0.528 nan 8.210 nan 0.000 0.448 12 L N 2.812 124.015 121.223 -0.034 0.000 2.305 12 L HA 0.296 4.636 4.340 0.000 0.000 0.281 12 L C -1.118 175.727 176.870 -0.041 0.000 1.085 12 L CA -0.212 54.603 54.840 -0.042 0.000 0.813 12 L CB 0.987 43.014 42.059 -0.054 0.000 1.157 12 L HN 0.075 nan 8.230 nan 0.000 0.436 13 I N 5.364 125.906 120.570 -0.048 0.000 2.468 13 I HA 0.481 4.651 4.170 0.000 0.000 0.285 13 I C -0.277 175.813 176.117 -0.044 0.000 1.039 13 I CA -0.432 60.832 61.300 -0.060 0.000 1.074 13 I CB 1.629 39.580 38.000 -0.081 0.000 1.228 13 I HN 0.543 nan 8.210 nan 0.000 0.436 14 R N 3.741 124.232 120.500 -0.014 0.000 2.548 14 R HA 0.639 4.979 4.340 0.000 0.000 0.280 14 R C -1.038 175.311 176.300 0.081 0.000 1.061 14 R CA -0.906 55.199 56.100 0.008 0.000 0.915 14 R CB 1.753 32.044 30.300 -0.014 0.000 1.210 14 R HN 0.292 nan 8.270 nan 0.000 0.442 15 R N 2.407 122.943 120.500 0.061 0.000 2.242 15 R HA 0.137 4.477 4.340 0.000 0.000 0.334 15 R C -0.670 175.619 176.300 -0.019 0.000 1.071 15 R CA 0.094 56.228 56.100 0.056 0.000 0.922 15 R CB 1.130 31.404 30.300 -0.044 0.000 1.023 15 R HN 0.826 nan 8.270 nan 0.000 0.458 16 T N 0.830 115.375 114.554 -0.016 0.000 2.758 16 T HA 0.593 4.943 4.350 0.000 0.000 0.285 16 T C 0.086 174.826 174.700 0.066 0.000 0.981 16 T CA -0.736 61.368 62.100 0.005 0.000 0.965 16 T CB 1.254 70.118 68.868 -0.007 0.000 0.927 16 T HN 0.490 nan 8.240 nan 0.000 0.448 17 A N 4.420 127.314 122.820 0.125 0.000 2.462 17 A HA 0.541 4.861 4.320 0.000 0.000 0.243 17 A C 0.564 178.208 177.584 0.101 0.000 1.076 17 A CA -0.561 51.609 52.037 0.223 0.000 0.773 17 A CB 0.196 19.302 19.000 0.177 0.000 1.010 17 A HN 0.933 nan 8.150 nan 0.000 0.493 18 R N 2.911 123.448 120.500 0.062 0.000 2.412 18 R HA 0.290 4.630 4.340 0.000 0.000 0.304 18 R C -1.157 175.084 176.300 -0.097 0.000 1.066 18 R CA -0.682 55.404 56.100 -0.023 0.000 0.923 18 R CB 0.696 30.984 30.300 -0.021 0.000 1.156 18 R HN 0.724 nan 8.270 nan 0.000 0.513 19 M N 3.265 122.823 119.600 -0.070 0.000 2.193 19 M HA 0.216 4.696 4.480 0.000 0.000 0.342 19 M C -0.572 175.680 176.300 -0.080 0.000 1.413 19 M CA 0.056 55.306 55.300 -0.083 0.000 1.191 19 M CB 0.841 33.409 32.600 -0.053 0.000 1.633 19 M HN 0.396 nan 8.290 nan 0.000 0.458 20 Q N 2.362 122.101 119.800 -0.102 0.000 2.365 20 Q HA 0.687 5.027 4.340 0.000 0.000 0.269 20 Q C -0.839 175.119 176.000 -0.071 0.000 1.061 20 Q CA -0.463 55.292 55.803 -0.081 0.000 0.816 20 Q CB 2.006 30.690 28.738 -0.089 0.000 1.325 20 Q HN 0.798 nan 8.270 nan 0.000 0.446 21 A N 1.131 123.919 122.820 -0.053 0.000 2.615 21 A HA 0.342 4.662 4.320 0.000 0.000 0.230 21 A C 1.283 178.837 177.584 -0.050 0.000 1.062 21 A CA 1.356 53.366 52.037 -0.045 0.000 0.758 21 A CB -0.531 18.449 19.000 -0.035 0.000 0.995 21 A HN 1.300 nan 8.150 nan 0.000 0.511 22 G N 0.346 109.120 108.800 -0.045 0.000 2.412 22 G HA2 0.161 4.121 3.960 0.000 0.000 0.252 22 G HA3 0.161 4.121 3.960 0.000 0.000 0.252 22 G C 1.291 176.156 174.900 -0.058 0.000 1.038 22 G CA 1.180 46.254 45.100 -0.045 0.000 0.628 22 G HN 2.842 nan 8.290 nan 0.000 0.531 23 G N -1.437 107.316 108.800 -0.078 0.000 2.489 23 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 23 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 23 G C -0.939 173.862 174.900 -0.164 0.000 1.487 23 G CA -0.516 44.519 45.100 -0.109 0.000 0.795 23 G HN 0.560 nan 8.290 nan 0.000 0.513 24 R N 0.785 121.149 120.500 -0.226 0.000 2.297 24 R HA 0.668 5.008 4.340 0.000 0.000 0.308 24 R C 0.011 175.936 176.300 -0.626 0.000 1.029 24 R CA -0.683 55.199 56.100 -0.364 0.000 0.929 24 R CB 1.295 31.402 30.300 -0.322 0.000 1.046 24 R HN 0.489 nan 8.270 nan 0.000 0.461 25 R N 2.574 122.661 120.500 -0.688 0.000 2.888 25 R HA 0.606 4.946 4.340 0.000 0.000 0.264 25 R C -0.649 175.219 176.300 -0.719 0.000 1.045 25 R CA -0.818 54.850 56.100 -0.720 0.000 0.962 25 R CB 1.193 31.321 30.300 -0.287 0.000 1.210 25 R HN 0.492 nan 8.270 nan 0.000 0.479 26 F N -1.685 118.192 119.950 -0.121 0.000 3.332 26 F HA 0.651 5.178 4.527 0.000 0.000 0.327 26 F C -1.059 174.570 175.800 -0.285 0.000 1.128 26 F CA -1.721 56.180 58.000 -0.164 0.000 0.854 26 F CB 0.254 39.169 39.000 -0.142 0.000 1.500 26 F HN 0.543 nan 8.300 nan 0.000 0.485 27 R N 0.026 120.459 120.500 -0.111 0.000 2.781 27 R HA 0.851 5.191 4.340 0.000 0.000 0.268 27 R C -1.986 173.983 176.300 -0.552 0.000 1.047 27 R CA -0.848 54.949 56.100 -0.504 0.000 0.925 27 R CB 1.776 31.947 30.300 -0.215 0.000 1.246 27 R HN 0.550 nan 8.270 nan 0.000 0.456 28 F N -1.634 118.305 119.950 -0.017 0.000 2.613 28 F HA 0.890 5.417 4.527 0.000 0.000 0.314 28 F C -0.012 175.774 175.800 -0.023 0.000 1.075 28 F CA -1.961 56.012 58.000 -0.044 0.000 0.945 28 F CB 1.200 40.155 39.000 -0.074 0.000 1.310 28 F HN 0.660 nan 8.300 nan 0.000 0.467 29 G N -0.386 108.542 108.800 0.212 0.000 2.454 29 G HA2 0.785 4.745 3.960 0.000 0.000 0.329 29 G HA3 0.785 4.745 3.960 0.000 0.000 0.329 29 G C -1.844 173.092 174.900 0.060 0.000 1.177 29 G CA -0.832 44.333 45.100 0.109 0.000 0.951 29 G HN 1.056 nan 8.290 nan 0.000 0.485 30 A N 0.653 123.513 122.820 0.066 0.000 2.414 30 A HA 0.715 5.035 4.320 0.000 0.000 0.306 30 A C -1.036 176.582 177.584 0.056 0.000 1.054 30 A CA -0.618 51.441 52.037 0.036 0.000 0.724 30 A CB 1.698 20.720 19.000 0.035 0.000 1.267 30 A HN 1.040 nan 8.150 nan 0.000 0.418 31 L N 3.571 124.807 121.223 0.021 0.000 2.301 31 L HA 0.654 4.994 4.340 0.000 0.000 0.278 31 L C -1.567 175.319 176.870 0.027 0.000 1.022 31 L CA -0.581 54.274 54.840 0.024 0.000 0.854 31 L CB 0.902 42.945 42.059 -0.027 0.000 1.226 31 L HN 0.446 nan 8.230 nan 0.000 0.429 32 V N 5.755 125.700 119.914 0.050 0.000 2.398 32 V HA 0.401 4.521 4.120 0.000 0.000 0.286 32 V C -0.037 176.070 176.094 0.022 0.000 1.026 32 V CA -0.443 61.874 62.300 0.029 0.000 0.868 32 V CB 2.032 33.874 31.823 0.032 0.000 0.982 32 V HN 0.483 nan 8.190 nan 0.000 0.443 33 V N 6.150 126.060 119.914 -0.007 0.000 2.513 33 V HA 0.732 4.852 4.120 0.000 0.000 0.299 33 V C -0.416 175.629 176.094 -0.082 0.000 1.035 33 V CA -0.151 62.136 62.300 -0.022 0.000 0.889 33 V CB 2.128 33.947 31.823 -0.007 0.000 0.988 33 V HN 0.652 nan 8.190 nan 0.000 0.440 34 V N 3.099 122.928 119.914 -0.142 0.000 3.120 34 V HA 1.014 5.134 4.120 0.000 0.000 0.303 34 V C 0.083 176.040 176.094 -0.228 0.000 1.238 34 V CA 0.097 62.236 62.300 -0.270 0.000 1.008 34 V CB 2.023 33.516 31.823 -0.550 0.000 1.064 34 V HN 1.136 nan 8.190 nan 0.000 0.434 35 G N 1.180 109.943 108.800 -0.062 0.000 2.349 35 G HA2 0.502 4.462 3.960 0.000 0.000 0.294 35 G HA3 0.502 4.462 3.960 0.000 0.000 0.294 35 G C -1.388 173.769 174.900 0.429 0.000 1.380 35 G CA 0.177 45.467 45.100 0.316 0.000 0.811 35 G HN 0.743 nan 8.290 nan 0.000 0.519 36 D N -0.962 119.623 120.400 0.309 0.000 2.525 36 D HA 0.127 4.767 4.640 0.000 0.000 0.229 36 D C 0.998 177.355 176.300 0.095 0.000 1.202 36 D CA -0.777 53.324 54.000 0.168 0.000 0.828 36 D CB 0.184 41.012 40.800 0.046 0.000 1.008 36 D HN 0.645 nan 8.370 nan 0.000 0.493 37 R N -0.082 120.475 120.500 0.094 0.000 3.701 37 R HA -0.228 4.112 4.340 0.000 0.000 0.276 37 R C -0.586 175.741 176.300 0.044 0.000 1.150 37 R CA 0.997 57.132 56.100 0.059 0.000 0.763 37 R CB -1.277 29.051 30.300 0.046 0.000 1.147 37 R HN 0.426 nan 8.270 nan 0.000 0.489 38 Q N -1.457 118.372 119.800 0.048 0.000 3.712 38 Q HA 0.193 4.533 4.340 0.000 0.000 0.242 38 Q C 0.589 176.607 176.000 0.031 0.000 0.837 38 Q CA 0.253 56.074 55.803 0.030 0.000 0.826 38 Q CB 1.417 30.165 28.738 0.016 0.000 1.529 38 Q HN 0.440 nan 8.270 nan 0.000 0.405 39 G N 1.797 110.620 108.800 0.038 0.000 2.353 39 G HA2 -0.371 3.589 3.960 0.000 0.000 0.258 39 G HA3 -0.371 3.589 3.960 0.000 0.000 0.258 39 G C 0.420 175.351 174.900 0.052 0.000 1.013 39 G CA 0.611 45.733 45.100 0.038 0.000 0.622 39 G HN 0.392 nan 8.290 nan 0.000 0.535 40 R N 0.403 120.945 120.500 0.070 0.000 2.198 40 R HA 0.559 4.899 4.340 0.000 0.000 0.339 40 R C -0.284 176.138 176.300 0.202 0.000 1.020 40 R CA 0.171 56.338 56.100 0.112 0.000 0.864 40 R CB 0.880 31.219 30.300 0.064 0.000 1.105 40 R HN 0.683 nan 8.270 nan 0.000 0.463 41 V N 0.450 120.459 119.914 0.159 0.000 3.048 41 V HA 0.930 5.050 4.120 0.000 0.000 0.303 41 V C -0.351 175.789 176.094 0.076 0.000 1.214 41 V CA -0.780 61.598 62.300 0.130 0.000 0.984 41 V CB 1.750 33.620 31.823 0.078 0.000 1.054 41 V HN 0.795 nan 8.190 nan 0.000 0.430 42 G N 1.147 109.963 108.800 0.028 0.000 2.682 42 G HA2 0.814 4.774 3.960 0.000 0.000 0.290 42 G HA3 0.814 4.774 3.960 0.000 0.000 0.290 42 G C -2.097 172.801 174.900 -0.003 0.000 1.425 42 G CA -0.687 44.419 45.100 0.010 0.000 0.807 42 G HN 1.288 nan 8.290 nan 0.000 0.482 43 L N -0.567 120.674 121.223 0.031 0.000 2.506 43 L HA 0.833 5.173 4.340 0.000 0.000 0.257 43 L C -0.508 176.449 176.870 0.145 0.000 0.964 43 L CA -0.618 54.280 54.840 0.096 0.000 0.836 43 L CB 2.270 44.437 42.059 0.180 0.000 1.384 43 L HN 1.108 nan 8.230 nan 0.000 0.410 44 G N 1.972 110.853 108.800 0.135 0.000 2.719 44 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 44 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 44 G C -1.626 173.281 174.900 0.012 0.000 1.411 44 G CA -0.524 44.606 45.100 0.051 0.000 0.991 44 G HN 0.514 nan 8.290 nan 0.000 0.509 45 F N 1.043 120.925 119.950 -0.114 0.000 2.408 45 F HA 0.839 5.366 4.527 0.000 0.000 0.344 45 F C 0.296 175.976 175.800 -0.200 0.000 1.112 45 F CA -2.222 55.683 58.000 -0.158 0.000 1.096 45 F CB 1.596 40.463 39.000 -0.223 0.000 1.129 45 F HN 0.575 nan 8.300 nan 0.000 0.486 46 G N 2.683 111.625 108.800 0.237 0.000 2.432 46 G HA2 0.624 4.585 3.960 0.000 0.000 0.331 46 G HA3 0.624 4.585 3.960 0.000 0.000 0.331 46 G C -1.592 173.448 174.900 0.233 0.000 1.170 46 G CA -1.199 44.040 45.100 0.232 0.000 0.943 46 G HN 0.536 nan 8.290 nan 0.000 0.483 47 K N 0.205 120.737 120.400 0.221 0.000 2.535 47 K HA 0.741 5.061 4.320 0.000 0.000 0.253 47 K C -0.305 176.399 176.600 0.174 0.000 0.953 47 K CA -0.229 56.162 56.287 0.174 0.000 0.863 47 K CB 1.860 34.442 32.500 0.138 0.000 1.111 47 K HN 0.787 nan 8.250 nan 0.000 0.431 48 A N 2.918 125.872 122.820 0.223 0.000 2.594 48 A HA 0.682 5.002 4.320 0.000 0.000 0.291 48 A C -2.308 175.392 177.584 0.192 0.000 1.105 48 A CA -1.301 50.867 52.037 0.219 0.000 0.694 48 A CB 1.291 20.440 19.000 0.248 0.000 1.291 48 A HN 0.460 nan 8.150 nan 0.000 0.410 49 P HA 0.101 nan 4.420 nan 0.000 0.241 49 P C -0.205 177.219 177.300 0.206 0.000 1.191 49 P CA 0.924 63.991 63.100 -0.055 0.000 0.771 49 P CB 0.502 32.206 31.700 0.006 0.000 0.929 50 E N -1.291 119.294 120.200 0.642 0.000 2.366 50 E HA 0.141 4.491 4.350 0.000 0.000 0.278 50 E C 0.877 177.559 176.600 0.136 0.000 0.923 50 E CA -0.815 55.937 56.400 0.587 0.000 0.761 50 E CB 2.713 32.566 29.700 0.254 0.000 1.231 50 E HN -0.376 nan 8.360 nan 0.000 0.443 51 V N 2.526 122.268 119.914 -0.286 0.000 2.241 51 V HA -0.317 3.803 4.120 0.000 0.000 0.256 51 V C -1.029 174.976 176.094 -0.150 0.000 1.060 51 V CA 2.881 64.953 62.300 -0.380 0.000 1.065 51 V CB -1.555 30.122 31.823 -0.243 0.000 0.685 51 V HN 0.641 nan 8.190 nan 0.000 0.467 52 P HA -0.174 nan 4.420 nan 0.000 0.211 52 P C 1.912 179.229 177.300 0.028 0.000 1.181 52 P CA 1.751 64.846 63.100 -0.008 0.000 0.929 52 P CB -0.249 31.460 31.700 0.014 0.000 0.789 53 L N -0.927 120.337 121.223 0.067 0.000 2.026 53 L HA -0.334 4.006 4.340 0.000 0.000 0.231 53 L C 2.419 179.359 176.870 0.117 0.000 1.095 53 L CA 3.013 57.915 54.840 0.103 0.000 0.810 53 L CB -2.259 39.884 42.059 0.141 0.000 0.909 53 L HN 0.036 nan 8.230 nan 0.000 0.444 54 A N -0.480 122.421 122.820 0.135 0.000 1.902 54 A HA -0.087 4.233 4.320 0.000 0.000 0.217 54 A C 2.382 180.025 177.584 0.097 0.000 1.181 54 A CA 1.778 53.902 52.037 0.145 0.000 0.623 54 A CB -0.770 18.332 19.000 0.170 0.000 0.818 54 A HN 0.232 nan 8.150 nan 0.000 0.443 55 V N 0.011 119.947 119.914 0.037 0.000 2.223 55 V HA -0.401 3.719 4.120 0.000 0.000 0.246 55 V C 2.678 178.806 176.094 0.056 0.000 1.045 55 V CA 2.592 64.905 62.300 0.022 0.000 1.004 55 V CB -1.222 30.593 31.823 -0.014 0.000 0.641 55 V HN 0.663 nan 8.190 nan 0.000 0.457 56 Q N 0.002 119.834 119.800 0.054 0.000 2.112 56 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 56 Q C 2.180 178.245 176.000 0.107 0.000 0.987 56 Q CA 2.146 57.989 55.803 0.067 0.000 0.858 56 Q CB -0.542 28.233 28.738 0.061 0.000 0.905 56 Q HN 0.623 nan 8.270 nan 0.000 0.420 57 K N 0.422 120.896 120.400 0.123 0.000 2.015 57 K HA -0.292 4.028 4.320 0.000 0.000 0.220 57 K C 2.041 178.796 176.600 0.259 0.000 1.055 57 K CA 1.746 58.120 56.287 0.145 0.000 0.951 57 K CB -0.429 32.191 32.500 0.199 0.000 0.725 57 K HN 0.247 nan 8.250 nan 0.000 0.449 58 A N 0.686 123.675 122.820 0.282 0.000 1.927 58 A HA -0.171 4.149 4.320 0.000 0.000 0.220 58 A C 2.320 180.044 177.584 0.232 0.000 1.185 58 A CA 2.359 54.568 52.037 0.287 0.000 0.639 58 A CB -1.528 17.562 19.000 0.150 0.000 0.820 58 A HN 0.667 nan 8.150 nan 0.000 0.451 59 G N -1.155 107.729 108.800 0.140 0.000 2.679 59 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 59 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 59 G C 1.482 176.455 174.900 0.121 0.000 1.267 59 G CA 1.462 46.613 45.100 0.085 0.000 0.799 59 G HN 0.553 nan 8.290 nan 0.000 0.606 60 Y N 1.289 121.550 120.300 -0.065 0.000 2.133 60 Y HA -0.293 4.257 4.550 0.000 0.000 0.279 60 Y C 2.643 178.449 175.900 -0.157 0.000 1.209 60 Y CA 1.744 59.752 58.100 -0.153 0.000 1.152 60 Y CB -1.007 37.291 38.460 -0.271 0.000 0.961 60 Y HN 0.374 nan 8.280 nan 0.000 0.512 61 Y N -0.485 119.847 120.300 0.053 0.000 2.145 61 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 61 Y C 2.824 178.726 175.900 0.003 0.000 1.145 61 Y CA 1.475 59.551 58.100 -0.040 0.000 1.148 61 Y CB -1.311 37.062 38.460 -0.145 0.000 0.981 61 Y HN 0.155 nan 8.280 nan 0.000 0.507 62 A N 0.261 123.175 122.820 0.157 0.000 1.971 62 A HA -0.309 4.011 4.320 0.000 0.000 0.222 62 A C 2.179 179.785 177.584 0.036 0.000 1.182 62 A CA 2.225 54.285 52.037 0.037 0.000 0.649 62 A CB -0.526 18.434 19.000 -0.067 0.000 0.818 62 A HN 0.282 nan 8.150 nan 0.000 0.458 63 R N -0.617 119.935 120.500 0.086 0.000 2.055 63 R HA 0.011 4.351 4.340 0.000 0.000 0.228 63 R C 2.354 178.738 176.300 0.141 0.000 1.143 63 R CA 1.286 57.469 56.100 0.139 0.000 0.945 63 R CB -0.597 29.792 30.300 0.148 0.000 0.841 63 R HN 0.497 nan 8.270 nan 0.000 0.429 64 R N 0.977 121.569 120.500 0.154 0.000 2.154 64 R HA -0.166 4.174 4.340 0.000 0.000 0.236 64 R C 0.900 177.254 176.300 0.091 0.000 1.121 64 R CA 1.402 57.579 56.100 0.129 0.000 0.915 64 R CB -1.823 28.562 30.300 0.143 0.000 0.856 64 R HN 0.332 nan 8.270 nan 0.000 0.431 65 N N 0.441 119.188 118.700 0.079 0.000 2.508 65 N HA 0.085 4.825 4.740 0.000 0.000 0.264 65 N C -0.606 174.928 175.510 0.040 0.000 1.216 65 N CA 0.324 53.389 53.050 0.025 0.000 0.943 65 N CB 0.489 38.965 38.487 -0.019 0.000 1.113 65 N HN -0.049 nan 8.380 nan 0.000 0.447 66 M N 2.416 122.031 119.600 0.025 0.000 2.394 66 M HA 0.155 4.635 4.480 0.000 0.000 0.267 66 M C -1.850 174.473 176.300 0.037 0.000 0.992 66 M CA -0.610 54.723 55.300 0.054 0.000 0.858 66 M CB 0.770 33.430 32.600 0.100 0.000 2.027 66 M HN 0.417 nan 8.290 nan 0.000 0.508 67 V N 0.233 120.172 119.914 0.041 0.000 2.789 67 V HA 0.834 4.954 4.120 0.000 0.000 0.311 67 V C -0.511 175.608 176.094 0.043 0.000 1.073 67 V CA -0.719 61.599 62.300 0.030 0.000 0.921 67 V CB 2.342 34.170 31.823 0.009 0.000 1.009 67 V HN 0.806 nan 8.190 nan 0.000 0.426 68 E N 2.242 122.462 120.200 0.033 0.000 2.028 68 E HA 0.425 4.775 4.350 0.000 0.000 0.266 68 E C -0.351 176.267 176.600 0.029 0.000 0.962 68 E CA -0.495 55.924 56.400 0.031 0.000 0.784 68 E CB 1.107 30.821 29.700 0.024 0.000 1.114 68 E HN 0.666 nan 8.360 nan 0.000 0.414 69 V N 7.404 127.337 119.914 0.032 0.000 2.691 69 V HA -0.063 4.057 4.120 0.000 0.000 0.262 69 V C -1.795 174.320 176.094 0.034 0.000 0.954 69 V CA -0.216 62.103 62.300 0.032 0.000 1.171 69 V CB -0.440 31.403 31.823 0.033 0.000 0.957 69 V HN 0.637 nan 8.190 nan 0.000 0.466 70 P HA 0.089 nan 4.420 nan 0.000 0.246 70 P C 0.475 177.810 177.300 0.060 0.000 1.675 70 P CA 0.232 63.363 63.100 0.051 0.000 0.908 70 P CB 0.086 31.827 31.700 0.068 0.000 1.890 71 L N 0.166 121.416 121.223 0.044 0.000 2.367 71 L HA 0.080 4.420 4.340 0.000 0.000 0.215 71 L C 0.461 177.354 176.870 0.038 0.000 1.197 71 L CA 0.308 55.173 54.840 0.041 0.000 0.836 71 L CB 0.443 42.521 42.059 0.031 0.000 1.242 71 L HN 0.076 nan 8.230 nan 0.000 0.553 72 Q N 1.111 120.930 119.800 0.032 0.000 4.218 72 Q HA 0.125 4.465 4.340 0.000 0.000 0.143 72 Q C -0.491 175.521 176.000 0.021 0.000 0.803 72 Q CA 0.423 56.241 55.803 0.024 0.000 0.824 72 Q CB 0.095 28.848 28.738 0.025 0.000 1.548 72 Q HN 0.887 nan 8.270 nan 0.000 0.439 73 N N -0.627 118.084 118.700 0.018 0.000 2.665 73 N HA -0.138 4.602 4.740 0.000 0.000 0.159 73 N C 0.299 175.818 175.510 0.016 0.000 1.645 73 N CA 0.812 53.871 53.050 0.015 0.000 2.924 73 N CB -0.774 37.721 38.487 0.014 0.000 1.388 73 N HN 0.530 nan 8.380 nan 0.000 1.018 74 G N 0.114 108.925 108.800 0.019 0.000 2.542 74 G HA2 0.223 4.183 3.960 0.000 0.000 0.223 74 G HA3 0.223 4.183 3.960 0.000 0.000 0.223 74 G C -0.389 174.523 174.900 0.020 0.000 1.041 74 G CA 0.421 45.532 45.100 0.019 0.000 0.928 74 G HN 0.734 nan 8.290 nan 0.000 0.558 75 T N 0.477 115.046 114.554 0.025 0.000 4.328 75 T HA 0.335 4.685 4.350 0.000 0.000 0.356 75 T C -0.014 174.710 174.700 0.040 0.000 0.889 75 T CA -0.473 61.644 62.100 0.027 0.000 0.998 75 T CB -0.014 68.868 68.868 0.024 0.000 1.122 75 T HN 0.578 nan 8.240 nan 0.000 0.467 76 I N 7.979 128.574 120.570 0.042 0.000 2.821 76 I HA 0.083 4.253 4.170 0.000 0.000 0.294 76 I C -0.693 175.492 176.117 0.112 0.000 1.210 76 I CA -1.287 60.056 61.300 0.072 0.000 1.430 76 I CB 0.676 38.702 38.000 0.043 0.000 1.356 76 I HN 0.576 nan 8.210 nan 0.000 0.563 77 P HA -0.219 nan 4.420 nan 0.000 0.219 77 P C 0.171 177.618 177.300 0.246 0.000 0.910 77 P CA 1.283 64.487 63.100 0.173 0.000 1.033 77 P CB -0.424 31.340 31.700 0.107 0.000 0.630 78 H N -0.312 118.763 119.070 0.008 0.000 3.025 78 H HA 0.115 4.671 4.556 0.000 0.000 0.365 78 H C 0.553 175.887 175.328 0.010 0.000 1.204 78 H CA -1.021 55.032 56.048 0.008 0.000 1.406 78 H CB -0.046 29.721 29.762 0.008 0.000 1.355 78 H HN 0.202 nan 8.280 nan 0.000 0.610 79 E N 1.159 121.369 120.200 0.017 0.000 3.466 79 E HA 0.494 4.844 4.350 0.000 0.000 0.265 79 E C -0.361 176.168 176.600 -0.118 0.000 1.291 79 E CA -0.737 55.632 56.400 -0.051 0.000 1.226 79 E CB 0.509 30.202 29.700 -0.011 0.000 1.404 79 E HN 0.641 nan 8.360 nan 0.000 0.697 80 I N -3.477 117.048 120.570 -0.074 0.000 3.176 80 I HA 0.581 4.751 4.170 0.000 0.000 0.311 80 I C -1.761 174.340 176.117 -0.027 0.000 1.373 80 I CA -1.341 59.918 61.300 -0.069 0.000 0.938 80 I CB 1.777 39.720 38.000 -0.096 0.000 1.322 80 I HN 0.391 nan 8.210 nan 0.000 0.499 81 E N 1.475 121.667 120.200 -0.013 0.000 2.759 81 E HA 0.412 4.762 4.350 0.000 0.000 0.318 81 E C -0.896 175.717 176.600 0.021 0.000 1.093 81 E CA -0.614 55.790 56.400 0.006 0.000 0.762 81 E CB 0.822 30.527 29.700 0.008 0.000 1.543 81 E HN 0.716 nan 8.360 nan 0.000 0.381 82 V N 1.663 121.598 119.914 0.035 0.000 2.529 82 V HA 0.146 4.266 4.120 0.000 0.000 0.292 82 V C 0.096 176.248 176.094 0.097 0.000 1.028 82 V CA 0.129 62.471 62.300 0.070 0.000 1.074 82 V CB 1.123 33.006 31.823 0.100 0.000 0.958 82 V HN 0.653 nan 8.190 nan 0.000 0.481 83 E N 6.515 126.769 120.200 0.091 0.000 2.079 83 E HA 0.147 4.497 4.350 0.000 0.000 0.252 83 E C -0.977 175.693 176.600 0.116 0.000 0.992 83 E CA -0.351 56.101 56.400 0.086 0.000 0.829 83 E CB 0.687 30.411 29.700 0.041 0.000 1.158 83 E HN 0.746 nan 8.360 nan 0.000 0.435 84 F N 3.793 123.756 119.950 0.021 0.000 2.508 84 F HA 0.268 4.795 4.527 0.000 0.000 0.329 84 F C 1.237 177.054 175.800 0.028 0.000 1.198 84 F CA 0.301 58.322 58.000 0.034 0.000 1.268 84 F CB -0.068 38.962 39.000 0.049 0.000 1.584 84 F HN 0.669 nan 8.300 nan 0.000 0.570 85 G N 2.305 111.100 108.800 -0.009 0.000 2.987 85 G HA2 -0.525 3.435 3.960 0.000 0.000 0.363 85 G HA3 -0.525 3.435 3.960 0.000 0.000 0.363 85 G C 1.484 176.441 174.900 0.095 0.000 1.224 85 G CA 0.981 46.086 45.100 0.008 0.000 1.042 85 G HN 0.965 nan 8.290 nan 0.000 0.644 86 A N -0.452 122.459 122.820 0.152 0.000 1.933 86 A HA 0.417 4.737 4.320 0.000 0.000 0.218 86 A C 1.676 179.340 177.584 0.134 0.000 1.175 86 A CA 2.313 54.429 52.037 0.132 0.000 0.628 86 A CB -0.219 18.863 19.000 0.136 0.000 0.814 86 A HN 1.215 nan 8.150 nan 0.000 0.444 87 S N -0.537 115.290 115.700 0.212 0.000 2.478 87 S HA 0.521 4.991 4.470 0.000 0.000 0.312 87 S C -0.535 174.144 174.600 0.132 0.000 1.094 87 S CA -0.566 57.708 58.200 0.122 0.000 1.081 87 S CB 1.559 64.772 63.200 0.022 0.000 1.007 87 S HN 0.376 nan 8.310 nan 0.000 0.475 88 K N 2.853 123.297 120.400 0.073 0.000 2.265 88 K HA 0.508 4.828 4.320 0.000 0.000 0.267 88 K C -1.212 175.409 176.600 0.036 0.000 0.994 88 K CA -0.466 55.859 56.287 0.064 0.000 0.860 88 K CB 0.629 33.155 32.500 0.044 0.000 1.099 88 K HN 0.391 nan 8.250 nan 0.000 0.448 89 I N 5.352 125.941 120.570 0.032 0.000 2.418 89 I HA 0.321 4.491 4.170 0.000 0.000 0.287 89 I C -1.200 174.921 176.117 0.007 0.000 1.008 89 I CA -0.875 60.430 61.300 0.008 0.000 1.104 89 I CB 1.731 39.726 38.000 -0.009 0.000 1.264 89 I HN 0.345 nan 8.210 nan 0.000 0.438 90 V N 8.314 128.229 119.914 0.002 0.000 2.483 90 V HA 0.547 4.667 4.120 0.000 0.000 0.295 90 V C -0.458 175.632 176.094 -0.006 0.000 1.035 90 V CA -0.623 61.676 62.300 -0.002 0.000 0.896 90 V CB 2.396 34.219 31.823 0.001 0.000 0.986 90 V HN 0.586 nan 8.190 nan 0.000 0.447 91 L N 5.334 126.550 121.223 -0.012 0.000 2.476 91 L HA 0.610 4.950 4.340 0.000 0.000 0.269 91 L C -0.710 176.152 176.870 -0.014 0.000 0.965 91 L CA -0.495 54.338 54.840 -0.013 0.000 0.845 91 L CB 1.601 43.650 42.059 -0.017 0.000 1.259 91 L HN 0.609 nan 8.230 nan 0.000 0.403 92 K N 6.351 126.748 120.400 -0.005 0.000 2.207 92 K HA 0.609 4.929 4.320 0.000 0.000 0.255 92 K C -2.597 174.007 176.600 0.007 0.000 0.941 92 K CA -2.078 54.210 56.287 0.002 0.000 0.825 92 K CB 1.982 34.485 32.500 0.006 0.000 1.119 92 K HN 0.262 nan 8.250 nan 0.000 0.430 93 P HA 0.102 nan 4.420 nan 0.000 0.280 93 P C -1.134 176.178 177.300 0.020 0.000 1.300 93 P CA -0.095 63.019 63.100 0.023 0.000 0.785 93 P CB 1.293 33.017 31.700 0.041 0.000 0.874 94 A N 3.872 126.702 122.820 0.016 0.000 2.274 94 A HA 0.767 5.087 4.320 0.000 0.000 0.297 94 A C 0.904 178.496 177.584 0.015 0.000 1.191 94 A CA 0.284 52.329 52.037 0.014 0.000 0.889 94 A CB 0.449 19.456 19.000 0.010 0.000 1.294 94 A HN 0.484 nan 8.150 nan 0.000 0.506 95 A N -1.451 121.376 122.820 0.012 0.000 1.808 95 A HA 0.552 4.872 4.320 0.000 0.000 0.190 95 A C -1.731 175.859 177.584 0.010 0.000 1.822 95 A CA 0.385 52.429 52.037 0.012 0.000 1.090 95 A CB -0.934 18.073 19.000 0.011 0.000 1.004 95 A HN 0.579 nan 8.150 nan 0.000 0.602 96 P HA 0.314 nan 4.420 nan 0.000 0.317 96 P C 0.481 177.785 177.300 0.007 0.000 1.316 96 P CA 0.284 63.388 63.100 0.007 0.000 0.744 96 P CB -0.248 31.456 31.700 0.006 0.000 1.521 97 G N -0.699 108.104 108.800 0.006 0.000 2.494 97 G HA2 0.244 4.204 3.960 0.000 0.000 0.297 97 G HA3 0.244 4.204 3.960 0.000 0.000 0.297 97 G C 0.429 175.332 174.900 0.006 0.000 0.971 97 G CA -0.083 45.021 45.100 0.006 0.000 1.378 97 G HN 0.390 nan 8.290 nan 0.000 0.456 98 T N 0.698 115.256 114.554 0.006 0.000 3.046 98 T HA 0.507 4.857 4.350 0.000 0.000 0.242 98 T C 1.254 175.957 174.700 0.005 0.000 1.018 98 T CA 0.551 62.654 62.100 0.006 0.000 1.131 98 T CB 0.231 69.103 68.868 0.007 0.000 0.904 98 T HN 1.626 nan 8.240 nan 0.000 0.459 99 G N 0.745 109.548 108.800 0.006 0.000 2.515 99 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 99 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 99 G C -0.936 173.966 174.900 0.005 0.000 1.274 99 G CA -0.799 44.304 45.100 0.005 0.000 0.874 99 G HN 0.390 nan 8.290 nan 0.000 0.631 100 V N 2.205 122.121 119.914 0.004 0.000 2.338 100 V HA 0.337 4.457 4.120 0.000 0.000 0.255 100 V C 0.710 176.804 176.094 0.001 0.000 1.082 100 V CA -0.606 61.696 62.300 0.003 0.000 0.951 100 V CB 0.482 32.307 31.823 0.004 0.000 1.102 100 V HN 0.633 nan 8.190 nan 0.000 0.489 101 I N 3.671 124.241 120.570 0.001 0.000 2.291 101 I HA 0.852 5.022 4.170 0.000 0.000 0.290 101 I C 0.386 176.501 176.117 -0.003 0.000 1.050 101 I CA 0.080 61.379 61.300 -0.001 0.000 1.245 101 I CB -0.188 37.812 38.000 0.000 0.000 1.405 101 I HN 0.650 nan 8.210 nan 0.000 0.478 102 A N 4.738 127.556 122.820 -0.004 0.000 5.785 102 A HA 0.740 5.060 4.320 0.000 0.000 0.137 102 A C -0.369 177.210 177.584 -0.009 0.000 1.018 102 A CA 0.014 52.047 52.037 -0.007 0.000 1.262 102 A CB -0.046 18.949 19.000 -0.008 0.000 2.258 102 A HN 0.806 nan 8.150 nan 0.000 1.082 103 G N -2.138 106.655 108.800 -0.012 0.000 2.600 103 G HA2 0.679 4.639 3.960 0.000 0.000 0.303 103 G HA3 0.679 4.639 3.960 0.000 0.000 0.303 103 G C 0.980 175.871 174.900 -0.015 0.000 1.253 103 G CA 0.648 45.740 45.100 -0.014 0.000 0.974 103 G HN 1.993 nan 8.290 nan 0.000 0.483 104 A N -0.231 122.579 122.820 -0.016 0.000 1.969 104 A HA -0.148 4.172 4.320 0.000 0.000 0.223 104 A C 2.475 180.049 177.584 -0.017 0.000 1.218 104 A CA 2.602 54.629 52.037 -0.016 0.000 0.667 104 A CB -0.815 18.173 19.000 -0.019 0.000 0.826 104 A HN 0.773 nan 8.150 nan 0.000 0.472 105 V N 0.002 119.902 119.914 -0.023 0.000 2.255 105 V HA -0.114 4.006 4.120 0.000 0.000 0.243 105 V C -0.123 175.961 176.094 -0.017 0.000 1.038 105 V CA 2.300 64.586 62.300 -0.024 0.000 1.008 105 V CB -1.070 30.729 31.823 -0.039 0.000 0.645 105 V HN 0.377 nan 8.190 nan 0.000 0.449 106 P HA -0.219 nan 4.420 nan 0.000 0.216 106 P C 1.660 178.956 177.300 -0.007 0.000 1.154 106 P CA 1.797 64.889 63.100 -0.013 0.000 0.865 106 P CB -0.096 31.595 31.700 -0.014 0.000 0.789 107 R N -0.187 120.309 120.500 -0.007 0.000 2.082 107 R HA -0.110 4.230 4.340 0.000 0.000 0.228 107 R C 2.180 178.481 176.300 0.000 0.000 1.140 107 R CA 1.946 58.044 56.100 -0.003 0.000 0.920 107 R CB -1.215 29.082 30.300 -0.004 0.000 0.828 107 R HN 0.021 nan 8.270 nan 0.000 0.430 108 A N 1.612 124.431 122.820 -0.002 0.000 1.884 108 A HA -0.252 4.068 4.320 0.000 0.000 0.219 108 A C 2.270 179.857 177.584 0.005 0.000 1.197 108 A CA 1.931 53.968 52.037 -0.000 0.000 0.637 108 A CB -0.969 18.028 19.000 -0.005 0.000 0.827 108 A HN 0.595 nan 8.150 nan 0.000 0.450 109 I N -0.520 120.053 120.570 0.005 0.000 2.039 109 I HA -0.271 3.899 4.170 0.000 0.000 0.233 109 I C 2.396 178.521 176.117 0.013 0.000 1.040 109 I CA 1.657 62.964 61.300 0.012 0.000 1.308 109 I CB -0.247 37.760 38.000 0.012 0.000 1.035 109 I HN 0.321 nan 8.210 nan 0.000 0.392 110 L N 0.764 121.993 121.223 0.010 0.000 1.991 110 L HA -0.289 4.051 4.340 0.000 0.000 0.221 110 L C 2.602 179.482 176.870 0.016 0.000 1.079 110 L CA 2.834 57.681 54.840 0.011 0.000 0.778 110 L CB -1.644 40.418 42.059 0.006 0.000 0.893 110 L HN 0.515 nan 8.230 nan 0.000 0.437 111 E N -0.710 119.498 120.200 0.014 0.000 2.158 111 E HA -0.158 4.192 4.350 0.000 0.000 0.191 111 E C 2.165 178.780 176.600 0.025 0.000 0.982 111 E CA 0.382 56.793 56.400 0.018 0.000 0.823 111 E CB -0.502 29.206 29.700 0.013 0.000 0.766 111 E HN 0.218 nan 8.360 nan 0.000 0.468 112 L N 0.665 121.902 121.223 0.024 0.000 2.275 112 L HA 0.054 4.394 4.340 0.000 0.000 0.215 112 L C 2.117 179.016 176.870 0.049 0.000 1.119 112 L CA 1.653 56.513 54.840 0.033 0.000 0.790 112 L CB -1.029 41.042 42.059 0.020 0.000 0.919 112 L HN 0.319 nan 8.230 nan 0.000 0.443 113 A N -0.724 122.120 122.820 0.041 0.000 1.872 113 A HA 0.302 4.622 4.320 0.000 0.000 0.214 113 A C 1.145 178.757 177.584 0.046 0.000 1.187 113 A CA 1.114 53.180 52.037 0.049 0.000 0.614 113 A CB -0.446 18.576 19.000 0.036 0.000 0.826 113 A HN 0.535 nan 8.150 nan 0.000 0.442 114 G N -1.697 107.124 108.800 0.035 0.000 3.160 114 G HA2 0.504 4.464 3.960 0.000 0.000 0.573 114 G HA3 0.504 4.464 3.960 0.000 0.000 0.573 114 G C -0.794 174.120 174.900 0.024 0.000 1.286 114 G CA -0.100 45.018 45.100 0.030 0.000 1.151 114 G HN 1.933 nan 8.290 nan 0.000 0.555 115 V N -2.132 117.794 119.914 0.020 0.000 2.852 115 V HA 0.818 4.938 4.120 0.000 0.000 0.256 115 V C -0.321 175.781 176.094 0.014 0.000 1.816 115 V CA -0.207 62.103 62.300 0.017 0.000 0.898 115 V CB 1.052 32.885 31.823 0.017 0.000 1.373 115 V HN 2.084 nan 8.190 nan 0.000 0.447 116 T N 1.744 116.305 114.554 0.012 0.000 3.999 116 T HA 0.605 4.955 4.350 0.000 0.000 0.222 116 T C -1.041 173.664 174.700 0.009 0.000 0.996 116 T CA 0.699 62.805 62.100 0.010 0.000 1.598 116 T CB -0.852 68.022 68.868 0.010 0.000 0.762 116 T HN 1.604 nan 8.240 nan 0.000 0.632 117 D N 1.333 121.738 120.400 0.009 0.000 3.706 117 D HA 0.228 4.868 4.640 0.000 0.000 0.189 117 D C -0.548 175.758 176.300 0.010 0.000 1.335 117 D CA -0.485 53.520 54.000 0.009 0.000 1.472 117 D CB -0.949 39.857 40.800 0.010 0.000 1.083 117 D HN 0.417 nan 8.370 nan 0.000 0.828 118 I N -0.216 120.359 120.570 0.008 0.000 3.006 118 I HA 0.577 4.747 4.170 0.000 0.000 0.306 118 I C -1.458 174.662 176.117 0.005 0.000 1.250 118 I CA -1.473 59.832 61.300 0.008 0.000 0.996 118 I CB 2.131 40.136 38.000 0.007 0.000 1.261 118 I HN -0.003 nan 8.210 nan 0.000 0.442 119 L N 2.110 123.335 121.223 0.004 0.000 2.406 119 L HA 0.754 5.094 4.340 0.000 0.000 0.272 119 L C -0.347 176.523 176.870 -0.001 0.000 0.980 119 L CA -0.371 54.470 54.840 0.002 0.000 0.831 119 L CB 1.568 43.629 42.059 0.003 0.000 1.253 119 L HN 0.458 nan 8.230 nan 0.000 0.406 120 T N 1.629 116.181 114.554 -0.002 0.000 2.893 120 T HA 0.689 5.039 4.350 0.000 0.000 0.293 120 T C -0.984 173.713 174.700 -0.005 0.000 1.027 120 T CA -0.578 61.519 62.100 -0.004 0.000 0.988 120 T CB 1.160 70.024 68.868 -0.007 0.000 1.043 120 T HN 0.437 nan 8.240 nan 0.000 0.461 121 K N 3.360 123.757 120.400 -0.004 0.000 2.471 121 K HA 0.458 4.778 4.320 0.000 0.000 0.252 121 K C -1.122 175.475 176.600 -0.004 0.000 0.938 121 K CA -0.741 55.544 56.287 -0.004 0.000 0.796 121 K CB 1.938 34.438 32.500 -0.001 0.000 1.161 121 K HN 0.605 nan 8.250 nan 0.000 0.425 122 E N 2.553 122.749 120.200 -0.007 0.000 2.167 122 E HA 0.342 4.692 4.350 0.000 0.000 0.284 122 E C -0.429 176.170 176.600 -0.001 0.000 1.016 122 E CA -0.365 56.030 56.400 -0.007 0.000 0.817 122 E CB 0.866 30.557 29.700 -0.015 0.000 1.080 122 E HN 0.153 nan 8.360 nan 0.000 0.397 123 L N 2.940 124.166 121.223 0.005 0.000 2.343 123 L HA 0.750 5.090 4.340 0.000 0.000 0.278 123 L C 0.474 177.353 176.870 0.015 0.000 0.996 123 L CA -0.107 54.738 54.840 0.009 0.000 0.831 123 L CB 0.724 42.789 42.059 0.010 0.000 1.232 123 L HN 0.754 nan 8.230 nan 0.000 0.413 124 G N 1.971 110.779 108.800 0.014 0.000 2.479 124 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 124 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 124 G C -0.132 174.777 174.900 0.016 0.000 1.295 124 G CA -0.409 44.704 45.100 0.022 0.000 0.922 124 G HN 0.524 nan 8.290 nan 0.000 0.582 125 S N -0.224 115.490 115.700 0.023 0.000 2.926 125 S HA -0.086 4.384 4.470 0.000 0.000 0.288 125 S C 1.441 176.040 174.600 -0.001 0.000 0.796 125 S CA 0.838 59.047 58.200 0.016 0.000 2.124 125 S CB -0.633 62.586 63.200 0.032 0.000 1.323 125 S HN 0.656 nan 8.310 nan 0.000 0.684 126 R N 3.362 123.857 120.500 -0.009 0.000 4.510 126 R HA -0.015 4.325 4.340 0.000 0.000 0.170 126 R C 0.220 176.501 176.300 -0.031 0.000 1.906 126 R CA -0.028 56.059 56.100 -0.022 0.000 1.492 126 R CB -0.622 29.668 30.300 -0.018 0.000 1.383 126 R HN 0.562 nan 8.270 nan 0.000 0.823 127 N N 1.995 120.672 118.700 -0.039 0.000 2.437 127 N HA 0.141 4.881 4.740 0.000 0.000 0.259 127 N C -2.271 173.195 175.510 -0.073 0.000 0.983 127 N CA -1.966 51.056 53.050 -0.047 0.000 0.937 127 N CB 1.666 40.130 38.487 -0.037 0.000 1.122 127 N HN -0.011 nan 8.380 nan 0.000 0.499 128 P HA -0.282 nan 4.420 nan 0.000 0.234 128 P C 1.510 178.737 177.300 -0.122 0.000 0.905 128 P CA 1.515 64.565 63.100 -0.084 0.000 1.088 128 P CB 0.153 31.810 31.700 -0.072 0.000 0.681 129 I N -1.248 119.240 120.570 -0.135 0.000 3.919 129 I HA -0.492 3.678 4.170 0.000 0.000 0.148 129 I C 2.378 178.338 176.117 -0.263 0.000 0.741 129 I CA 2.385 63.566 61.300 -0.198 0.000 0.926 129 I CB -1.259 36.620 38.000 -0.201 0.000 0.726 129 I HN 0.324 nan 8.210 nan 0.000 0.275 130 N N 0.851 119.418 118.700 -0.222 0.000 2.049 130 N HA -0.251 4.489 4.740 0.000 0.000 0.198 130 N C 1.863 177.045 175.510 -0.547 0.000 1.030 130 N CA 2.306 55.204 53.050 -0.254 0.000 0.870 130 N CB -0.281 38.190 38.487 -0.027 0.000 1.045 130 N HN 0.359 nan 8.380 nan 0.000 0.434 131 I N 1.668 122.049 120.570 -0.315 0.000 2.264 131 I HA -0.185 3.985 4.170 0.000 0.000 0.248 131 I C 2.393 178.326 176.117 -0.307 0.000 1.111 131 I CA 1.105 62.229 61.300 -0.293 0.000 1.382 131 I CB -1.504 36.416 38.000 -0.133 0.000 1.060 131 I HN 0.184 nan 8.210 nan 0.000 0.418 132 A N -0.017 122.664 122.820 -0.231 0.000 1.873 132 A HA -0.287 4.033 4.320 0.000 0.000 0.218 132 A C 2.372 179.916 177.584 -0.066 0.000 1.193 132 A CA 1.791 53.756 52.037 -0.119 0.000 0.629 132 A CB -1.333 17.617 19.000 -0.083 0.000 0.826 132 A HN 0.523 nan 8.150 nan 0.000 0.447 133 Y N -0.519 119.537 120.300 -0.407 0.000 2.274 133 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 133 Y C 2.957 178.584 175.900 -0.454 0.000 1.145 133 Y CA 0.211 58.103 58.100 -0.348 0.000 1.203 133 Y CB -0.174 38.233 38.460 -0.087 0.000 0.984 133 Y HN 0.441 nan 8.280 nan 0.000 0.533 134 A N 0.289 122.559 122.820 -0.917 0.000 1.892 134 A HA -0.253 4.067 4.320 0.000 0.000 0.218 134 A C 2.179 179.756 177.584 -0.012 0.000 1.188 134 A CA 2.426 54.307 52.037 -0.259 0.000 0.631 134 A CB -1.287 17.576 19.000 -0.229 0.000 0.822 134 A HN 0.391 nan 8.150 nan 0.000 0.447 135 T N 0.182 114.690 114.554 -0.077 0.000 2.529 135 T HA -0.262 4.088 4.350 0.000 0.000 0.261 135 T C 1.939 176.641 174.700 0.003 0.000 1.110 135 T CA 1.885 63.970 62.100 -0.024 0.000 1.192 135 T CB -0.456 68.394 68.868 -0.029 0.000 0.864 135 T HN 0.443 nan 8.240 nan 0.000 0.407 136 M N 0.628 120.233 119.600 0.009 0.000 2.405 136 M HA -0.294 4.186 4.480 0.000 0.000 0.256 136 M C 2.494 178.792 176.300 -0.004 0.000 1.067 136 M CA 2.412 57.708 55.300 -0.008 0.000 1.073 136 M CB -0.614 31.948 32.600 -0.062 0.000 1.273 136 M HN 0.272 nan 8.290 nan 0.000 0.443 137 E N 0.536 120.754 120.200 0.030 0.000 2.065 137 E HA -0.210 4.140 4.350 0.000 0.000 0.201 137 E C 1.748 178.370 176.600 0.037 0.000 1.016 137 E CA 2.421 58.852 56.400 0.051 0.000 0.818 137 E CB -0.547 29.240 29.700 0.144 0.000 0.749 137 E HN 0.460 nan 8.360 nan 0.000 0.453 138 A N 1.420 124.268 122.820 0.046 0.000 1.948 138 A HA -0.189 4.131 4.320 0.000 0.000 0.220 138 A C 2.473 180.049 177.584 -0.014 0.000 1.177 138 A CA 1.692 53.737 52.037 0.014 0.000 0.636 138 A CB -0.955 18.052 19.000 0.011 0.000 0.815 138 A HN 0.467 nan 8.150 nan 0.000 0.449 139 L N -0.513 120.706 121.223 -0.007 0.000 1.994 139 L HA -0.230 4.110 4.340 0.000 0.000 0.208 139 L C 2.770 179.635 176.870 -0.008 0.000 1.071 139 L CA 2.365 57.197 54.840 -0.012 0.000 0.745 139 L CB -0.539 41.518 42.059 -0.003 0.000 0.892 139 L HN 0.618 nan 8.230 nan 0.000 0.431 140 R N 0.131 120.628 120.500 -0.004 0.000 2.113 140 R HA -0.244 4.096 4.340 0.000 0.000 0.244 140 R C 1.293 177.596 176.300 0.005 0.000 1.142 140 R CA 1.254 57.355 56.100 0.001 0.000 0.953 140 R CB -0.266 30.032 30.300 -0.004 0.000 0.860 140 R HN 0.390 nan 8.270 nan 0.000 0.438 141 Q N -0.239 119.559 119.800 -0.003 0.000 3.067 141 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 141 Q C -0.379 175.619 176.000 -0.003 0.000 1.160 141 Q CA 1.221 57.022 55.803 -0.003 0.000 1.181 141 Q CB 0.179 28.904 28.738 -0.023 0.000 1.354 141 Q HN 0.292 nan 8.270 nan 0.000 0.675 142 L N -0.387 120.850 121.223 0.024 0.000 0.699 142 L HA -0.154 4.186 4.340 0.000 0.000 0.365 142 L C -1.242 175.771 176.870 0.238 0.000 1.004 142 L CA -0.021 54.906 54.840 0.145 0.000 1.219 142 L CB -0.525 41.535 42.059 0.003 0.000 0.401 142 L HN 0.614 nan 8.230 nan 0.000 0.241 143 R N 1.254 121.935 120.500 0.302 0.000 2.538 143 R HA 0.562 4.902 4.340 0.000 0.000 0.292 143 R C -0.565 175.735 176.300 -0.001 0.000 1.008 143 R CA -0.914 55.248 56.100 0.102 0.000 0.896 143 R CB 1.455 31.793 30.300 0.063 0.000 1.187 143 R HN 0.566 nan 8.270 nan 0.000 0.440 144 T N 2.484 117.043 114.554 0.008 0.000 2.923 144 T HA -0.094 4.256 4.350 0.000 0.000 0.320 144 T C 1.617 176.279 174.700 -0.063 0.000 1.074 144 T CA 0.377 62.462 62.100 -0.024 0.000 1.131 144 T CB 0.606 69.470 68.868 -0.006 0.000 1.058 144 T HN 0.451 nan 8.240 nan 0.000 0.535 145 K N 1.811 122.167 120.400 -0.075 0.000 2.163 145 K HA -0.288 4.032 4.320 0.000 0.000 0.210 145 K C 2.287 178.857 176.600 -0.051 0.000 1.048 145 K CA 1.699 57.941 56.287 -0.075 0.000 0.928 145 K CB -0.443 32.027 32.500 -0.051 0.000 0.716 145 K HN 0.707 nan 8.250 nan 0.000 0.459 146 A N 1.799 124.599 122.820 -0.034 0.000 1.862 146 A HA -0.309 4.011 4.320 0.000 0.000 0.214 146 A C 1.780 179.351 177.584 -0.021 0.000 1.228 146 A CA 2.282 54.306 52.037 -0.021 0.000 0.665 146 A CB -1.147 17.846 19.000 -0.012 0.000 0.845 146 A HN 0.395 nan 8.150 nan 0.000 0.459 147 D N -0.433 119.957 120.400 -0.017 0.000 2.170 147 D HA -0.181 4.459 4.640 0.000 0.000 0.193 147 D C 2.115 178.404 176.300 -0.019 0.000 1.004 147 D CA 1.997 55.990 54.000 -0.011 0.000 0.860 147 D CB -0.606 40.194 40.800 -0.000 0.000 0.931 147 D HN 0.270 nan 8.370 nan 0.000 0.448 148 V N 1.790 121.681 119.914 -0.039 0.000 2.252 148 V HA -0.264 3.856 4.120 0.000 0.000 0.249 148 V C 2.447 178.526 176.094 -0.025 0.000 1.056 148 V CA 1.770 64.046 62.300 -0.041 0.000 1.022 148 V CB -0.611 31.171 31.823 -0.067 0.000 0.641 148 V HN 0.089 nan 8.190 nan 0.000 0.445 149 E N 0.111 120.296 120.200 -0.026 0.000 2.033 149 E HA -0.244 4.106 4.350 0.000 0.000 0.199 149 E C 2.315 178.909 176.600 -0.011 0.000 1.011 149 E CA 1.213 57.603 56.400 -0.017 0.000 0.815 149 E CB -0.567 29.123 29.700 -0.016 0.000 0.755 149 E HN 0.394 nan 8.360 nan 0.000 0.451 150 R N 0.164 120.658 120.500 -0.010 0.000 2.259 150 R HA -0.213 4.127 4.340 0.000 0.000 0.247 150 R C 2.401 178.699 176.300 -0.003 0.000 1.114 150 R CA 1.687 57.784 56.100 -0.005 0.000 0.926 150 R CB -1.011 29.288 30.300 -0.003 0.000 0.937 150 R HN 0.280 nan 8.270 nan 0.000 0.434 151 L N -0.141 121.080 121.223 -0.003 0.000 2.567 151 L HA 0.036 4.376 4.340 0.000 0.000 0.225 151 L C 2.297 179.166 176.870 -0.002 0.000 1.119 151 L CA 0.132 54.971 54.840 -0.001 0.000 0.871 151 L CB -0.176 41.884 42.059 0.002 0.000 1.036 151 L HN 0.070 nan 8.230 nan 0.000 0.459 152 R N 1.140 121.637 120.500 -0.005 0.000 2.115 152 R HA -0.100 4.240 4.340 0.000 0.000 0.230 152 R C 1.921 178.219 176.300 -0.005 0.000 1.111 152 R CA 1.319 57.416 56.100 -0.006 0.000 0.976 152 R CB -0.150 30.145 30.300 -0.009 0.000 0.870 152 R HN 0.194 nan 8.270 nan 0.000 0.445 153 K N -1.084 119.313 120.400 -0.004 0.000 2.001 153 K HA 0.057 4.377 4.320 0.000 0.000 0.221 153 K C 0.229 176.827 176.600 -0.002 0.000 0.991 153 K CA 1.497 57.782 56.287 -0.004 0.000 1.047 153 K CB -0.511 31.986 32.500 -0.004 0.000 0.867 153 K HN 0.320 nan 8.250 nan 0.000 0.469 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925