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 3knk_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.076 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 L N 1.348 122.617 121.223 0.076 0.000 4.290 2 L HA 0.249 4.589 4.340 0.000 0.000 0.552 2 L C -0.765 176.064 176.870 -0.068 0.000 0.700 2 L CA 0.448 55.338 54.840 0.084 0.000 2.158 2 L CB -0.538 41.548 42.059 0.046 0.000 1.603 2 L HN 0.414 nan 8.230 nan 0.000 0.460 3 M N 0.381 119.936 119.600 -0.074 0.000 2.318 3 M HA 0.651 5.131 4.480 0.000 0.000 0.347 3 M C -1.862 174.357 176.300 -0.135 0.000 1.175 3 M CA -1.467 53.616 55.300 -0.363 0.000 1.075 3 M CB 1.111 33.439 32.600 -0.454 0.000 1.614 3 M HN 0.025 nan 8.290 nan 0.000 0.456 4 P HA -0.071 nan 4.420 nan 0.000 0.219 4 P C 0.070 177.352 177.300 -0.030 0.000 1.501 4 P CA 0.328 63.472 63.100 0.074 0.000 1.124 4 P CB -0.631 31.096 31.700 0.044 0.000 1.848 5 R N 0.736 121.237 120.500 0.001 0.000 2.548 5 R HA -0.260 4.080 4.340 0.000 0.000 0.215 5 R C 0.980 177.273 176.300 -0.012 0.000 0.867 5 R CA 1.472 57.569 56.100 -0.005 0.000 0.801 5 R CB -1.015 29.288 30.300 0.004 0.000 0.854 5 R HN 0.311 nan 8.270 nan 0.000 0.429 6 R N 0.602 121.092 120.500 -0.017 0.000 2.599 6 R HA 0.569 4.909 4.340 0.000 0.000 0.295 6 R C -1.082 175.203 176.300 -0.025 0.000 0.963 6 R CA -0.597 55.492 56.100 -0.018 0.000 0.883 6 R CB 1.459 31.747 30.300 -0.020 0.000 1.171 6 R HN 0.060 nan 8.270 nan 0.000 0.450 7 M N 2.800 122.387 119.600 -0.022 0.000 2.433 7 M HA 0.300 4.780 4.480 0.000 0.000 0.290 7 M C 0.389 176.652 176.300 -0.061 0.000 1.173 7 M CA -0.721 54.564 55.300 -0.025 0.000 0.905 7 M CB 2.733 35.339 32.600 0.011 0.000 1.692 7 M HN 0.486 nan 8.290 nan 0.000 0.462 8 K N 1.164 121.491 120.400 -0.122 0.000 1.967 8 K HA 0.014 4.334 4.320 0.000 0.000 0.212 8 K C -0.272 176.118 176.600 -0.350 0.000 1.044 8 K CA 1.491 57.592 56.287 -0.310 0.000 0.942 8 K CB 0.092 32.321 32.500 -0.451 0.000 0.726 8 K HN 0.509 nan 8.250 nan 0.000 0.440 9 Y N 0.918 121.234 120.300 0.026 0.000 2.353 9 Y HA 0.176 4.726 4.550 0.000 0.000 0.340 9 Y C 1.187 177.114 175.900 0.044 0.000 0.972 9 Y CA -0.626 57.492 58.100 0.030 0.000 1.157 9 Y CB 1.337 39.812 38.460 0.026 0.000 1.157 9 Y HN 0.053 nan 8.280 nan 0.000 0.495 10 R N 2.281 122.907 120.500 0.211 0.000 2.316 10 R HA 0.054 4.394 4.340 0.000 0.000 0.202 10 R C -0.557 175.820 176.300 0.128 0.000 1.029 10 R CA 1.012 57.202 56.100 0.150 0.000 1.018 10 R CB 0.195 30.562 30.300 0.111 0.000 0.888 10 R HN 0.545 nan 8.270 nan 0.000 0.471 11 K N 0.362 120.836 120.400 0.124 0.000 2.571 11 K HA 0.116 4.436 4.320 0.000 0.000 0.252 11 K C -1.623 175.005 176.600 0.046 0.000 0.956 11 K CA -0.689 55.636 56.287 0.063 0.000 0.822 11 K CB 2.126 34.639 32.500 0.022 0.000 1.286 11 K HN 0.166 nan 8.250 nan 0.000 0.439 12 Q N 1.530 121.352 119.800 0.037 0.000 2.528 12 Q HA 0.409 4.749 4.340 0.000 0.000 0.289 12 Q C -0.334 175.677 176.000 0.020 0.000 1.091 12 Q CA -1.163 54.653 55.803 0.022 0.000 0.797 12 Q CB 1.756 30.525 28.738 0.053 0.000 1.466 12 Q HN 0.384 nan 8.270 nan 0.000 0.436 13 Q N -0.056 119.758 119.800 0.022 0.000 2.779 13 Q HA 0.093 4.433 4.340 0.000 0.000 0.187 13 Q C 0.739 176.805 176.000 0.110 0.000 1.187 13 Q CA 0.541 56.374 55.803 0.049 0.000 1.274 13 Q CB 0.363 29.124 28.738 0.038 0.000 1.504 13 Q HN 0.525 nan 8.270 nan 0.000 0.683 14 R N -1.201 119.396 120.500 0.161 0.000 2.081 14 R HA 0.320 4.660 4.340 0.000 0.000 0.158 14 R C -0.164 176.329 176.300 0.322 0.000 1.886 14 R CA 0.298 56.589 56.100 0.319 0.000 1.479 14 R CB -0.106 30.381 30.300 0.311 0.000 1.254 14 R HN 0.749 nan 8.270 nan 0.000 0.475 15 G N 2.505 111.432 108.800 0.213 0.000 3.137 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 15 G C -0.467 174.550 174.900 0.195 0.000 0.988 15 G CA 0.080 45.281 45.100 0.168 0.000 0.789 15 G HN 0.316 nan 8.290 nan 0.000 0.544 16 R N 0.768 121.326 120.500 0.097 0.000 3.066 16 R HA 0.701 5.041 4.340 0.000 0.000 0.220 16 R C 0.337 176.691 176.300 0.090 0.000 1.122 16 R CA 0.078 56.205 56.100 0.045 0.000 1.083 16 R CB 0.023 30.324 30.300 0.002 0.000 0.947 16 R HN 0.771 nan 8.270 nan 0.000 0.495 17 L N 0.375 121.625 121.223 0.046 0.000 2.455 17 L HA 0.527 4.867 4.340 0.000 0.000 0.264 17 L C -0.683 176.208 176.870 0.034 0.000 0.968 17 L CA -1.135 53.745 54.840 0.066 0.000 0.827 17 L CB 1.969 44.073 42.059 0.076 0.000 1.317 17 L HN 0.486 nan 8.230 nan 0.000 0.407 18 K N 0.575 120.998 120.400 0.038 0.000 2.312 18 K HA 0.665 4.985 4.320 0.000 0.000 0.236 18 K C 0.217 176.830 176.600 0.023 0.000 1.079 18 K CA -0.594 55.707 56.287 0.024 0.000 0.900 18 K CB 1.539 34.052 32.500 0.022 0.000 1.297 18 K HN 0.726 nan 8.250 nan 0.000 0.498 19 G N -0.027 108.782 108.800 0.015 0.000 2.529 19 G HA2 0.340 4.300 3.960 0.000 0.000 0.277 19 G HA3 0.340 4.300 3.960 0.000 0.000 0.277 19 G C 0.281 175.188 174.900 0.012 0.000 1.383 19 G CA 0.535 45.643 45.100 0.013 0.000 1.050 19 G HN 0.741 nan 8.290 nan 0.000 0.526 20 A N -2.318 120.506 122.820 0.007 0.000 5.668 20 A HA 0.040 4.360 4.320 0.000 0.000 0.317 20 A C 0.817 178.402 177.584 0.001 0.000 1.826 20 A CA 2.105 54.142 52.037 0.000 0.000 0.735 20 A CB -1.645 17.353 19.000 -0.003 0.000 1.336 20 A HN 2.100 nan 8.150 nan 0.000 0.396 21 T N -2.308 112.242 114.554 -0.007 0.000 2.718 21 T HA 0.497 4.847 4.350 0.000 0.000 0.306 21 T C 0.690 175.380 174.700 -0.017 0.000 1.485 21 T CA -0.077 62.017 62.100 -0.009 0.000 0.997 21 T CB 1.593 70.447 68.868 -0.023 0.000 1.504 21 T HN 0.832 nan 8.240 nan 0.000 0.497 22 K N -0.038 120.350 120.400 -0.019 0.000 2.062 22 K HA 0.310 4.630 4.320 0.000 0.000 0.205 22 K C 0.652 177.226 176.600 -0.044 0.000 1.051 22 K CA 1.155 57.429 56.287 -0.021 0.000 0.941 22 K CB -0.196 32.295 32.500 -0.016 0.000 0.719 22 K HN 0.878 nan 8.250 nan 0.000 0.440 23 G N -2.071 106.685 108.800 -0.074 0.000 2.378 23 G HA2 0.390 4.350 3.960 0.000 0.000 0.302 23 G HA3 0.390 4.350 3.960 0.000 0.000 0.302 23 G C -0.252 174.521 174.900 -0.212 0.000 1.669 23 G CA -0.279 44.741 45.100 -0.134 0.000 0.920 23 G HN 0.213 nan 8.290 nan 0.000 0.697 24 G N 0.931 109.525 108.800 -0.342 0.000 2.542 24 G HA2 0.174 4.134 3.960 0.000 0.000 0.223 24 G HA3 0.174 4.134 3.960 0.000 0.000 0.223 24 G C 0.445 175.161 174.900 -0.306 0.000 1.041 24 G CA 0.971 45.831 45.100 -0.400 0.000 0.928 24 G HN 1.173 nan 8.290 nan 0.000 0.558 25 D N 0.205 120.424 120.400 -0.302 0.000 2.240 25 D HA 0.010 4.650 4.640 0.000 0.000 0.206 25 D C 1.040 177.283 176.300 -0.095 0.000 0.963 25 D CA 0.400 54.308 54.000 -0.153 0.000 0.863 25 D CB -0.311 40.414 40.800 -0.125 0.000 0.973 25 D HN 0.572 nan 8.370 nan 0.000 0.501 26 Y N 0.617 120.879 120.300 -0.064 0.000 2.442 26 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 26 Y C 1.690 177.717 175.900 0.211 0.000 1.129 26 Y CA -1.461 56.659 58.100 0.033 0.000 1.365 26 Y CB 0.388 38.856 38.460 0.013 0.000 1.233 26 Y HN -0.317 nan 8.280 nan 0.000 0.529 27 V N 3.815 124.185 119.914 0.761 0.000 2.236 27 V HA -0.430 3.690 4.120 0.000 0.000 0.255 27 V C 2.095 178.273 176.094 0.140 0.000 1.068 27 V CA 3.415 65.908 62.300 0.322 0.000 1.044 27 V CB -1.380 30.424 31.823 -0.032 0.000 0.653 27 V HN 1.360 nan 8.190 nan 0.000 0.448 28 A N -3.019 119.881 122.820 0.133 0.000 2.829 28 A HA -0.271 4.049 4.320 0.000 0.000 0.267 28 A C 0.444 177.738 177.584 -0.484 0.000 1.370 28 A CA 2.117 54.071 52.037 -0.138 0.000 0.900 28 A CB -1.630 17.319 19.000 -0.085 0.000 1.044 28 A HN 0.646 nan 8.150 nan 0.000 0.691 29 F N -3.573 116.251 119.950 -0.211 0.000 4.454 29 F HA 0.460 4.987 4.527 0.000 0.000 0.336 29 F C 1.537 177.246 175.800 -0.151 0.000 1.035 29 F CA -0.652 57.116 58.000 -0.387 0.000 0.840 29 F CB -0.357 37.977 39.000 -1.108 0.000 1.909 29 F HN 0.392 nan 8.300 nan 0.000 0.502 30 G N 0.832 109.799 108.800 0.280 0.000 2.518 30 G HA2 -0.091 3.869 3.960 0.000 0.000 0.467 30 G HA3 -0.091 3.869 3.960 0.000 0.000 0.467 30 G C 0.124 175.041 174.900 0.027 0.000 1.268 30 G CA 0.597 45.853 45.100 0.260 0.000 1.268 30 G HN 0.556 nan 8.290 nan 0.000 0.728 31 D N -0.952 119.420 120.400 -0.047 0.000 2.128 31 D HA 0.012 4.652 4.640 0.000 0.000 0.213 31 D C 0.245 176.259 176.300 -0.475 0.000 0.983 31 D CA 1.231 55.030 54.000 -0.335 0.000 0.889 31 D CB -0.131 40.454 40.800 -0.358 0.000 1.018 31 D HN 0.343 nan 8.370 nan 0.000 0.448 32 Y N 0.148 120.484 120.300 0.060 0.000 2.330 32 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 32 Y C 0.929 176.910 175.900 0.135 0.000 1.036 32 Y CA -0.729 57.419 58.100 0.080 0.000 1.125 32 Y CB 2.062 40.570 38.460 0.079 0.000 1.194 32 Y HN -0.125 nan 8.280 nan 0.000 0.469 33 G N 1.887 110.852 108.800 0.275 0.000 2.473 33 G HA2 0.551 4.511 3.960 0.000 0.000 0.321 33 G HA3 0.551 4.511 3.960 0.000 0.000 0.321 33 G C -1.905 173.144 174.900 0.249 0.000 1.200 33 G CA -0.848 44.411 45.100 0.264 0.000 0.963 33 G HN 0.535 nan 8.290 nan 0.000 0.483 34 L N 2.400 123.776 121.223 0.255 0.000 2.417 34 L HA 0.407 4.747 4.340 0.000 0.000 0.258 34 L C 0.362 177.347 176.870 0.193 0.000 1.088 34 L CA -0.588 54.377 54.840 0.209 0.000 0.975 34 L CB 0.907 43.090 42.059 0.207 0.000 1.341 34 L HN 0.324 nan 8.230 nan 0.000 0.431 35 V N 4.193 124.199 119.914 0.155 0.000 2.637 35 V HA 0.595 4.715 4.120 0.000 0.000 0.296 35 V C 0.798 176.953 176.094 0.100 0.000 1.046 35 V CA 0.024 62.395 62.300 0.119 0.000 1.066 35 V CB 1.043 32.924 31.823 0.095 0.000 0.968 35 V HN 0.789 nan 8.190 nan 0.000 0.483 36 A N 5.884 128.760 122.820 0.093 0.000 2.287 36 A HA 0.553 4.873 4.320 0.000 0.000 0.273 36 A C 0.667 178.285 177.584 0.057 0.000 1.091 36 A CA -0.337 51.748 52.037 0.079 0.000 0.817 36 A CB 0.828 19.880 19.000 0.087 0.000 1.069 36 A HN 1.019 nan 8.150 nan 0.000 0.492 37 L N -0.916 120.336 121.223 0.048 0.000 2.577 37 L HA 0.193 4.533 4.340 0.000 0.000 0.225 37 L C 0.308 177.196 176.870 0.031 0.000 1.053 37 L CA 0.471 55.333 54.840 0.036 0.000 0.866 37 L CB 0.115 42.193 42.059 0.031 0.000 1.132 37 L HN 0.942 nan 8.230 nan 0.000 0.486 38 E N 0.924 121.144 120.200 0.034 0.000 2.210 38 E HA 0.359 4.709 4.350 0.000 0.000 0.266 38 E C -2.586 174.036 176.600 0.037 0.000 0.883 38 E CA -2.593 53.824 56.400 0.028 0.000 0.761 38 E CB 1.196 30.907 29.700 0.020 0.000 1.156 38 E HN -0.128 nan 8.360 nan 0.000 0.412 39 P HA 0.020 nan 4.420 nan 0.000 0.261 39 P C -0.874 176.459 177.300 0.055 0.000 1.173 39 P CA 0.521 63.652 63.100 0.051 0.000 0.760 39 P CB 0.869 32.591 31.700 0.038 0.000 0.783 40 A N 3.302 126.187 122.820 0.109 0.000 2.588 40 A HA 0.570 4.890 4.320 0.000 0.000 0.290 40 A C -1.796 175.986 177.584 0.329 0.000 1.136 40 A CA -0.622 51.497 52.037 0.137 0.000 0.681 40 A CB 0.836 19.894 19.000 0.097 0.000 1.282 40 A HN 0.401 nan 8.150 nan 0.000 0.421 41 W N 1.319 122.605 121.300 -0.023 0.000 1.967 41 W HA 0.528 5.188 4.660 0.000 0.000 0.296 41 W C -0.843 175.640 176.519 -0.060 0.000 0.817 41 W CA -1.314 56.004 57.345 -0.046 0.000 1.981 41 W CB 0.020 29.430 29.460 -0.084 0.000 2.207 41 W HN 0.354 nan 8.180 nan 0.000 0.374 42 I N 1.890 122.541 120.570 0.136 0.000 2.618 42 I HA 0.059 4.229 4.170 0.000 0.000 0.284 42 I C 1.435 177.560 176.117 0.014 0.000 1.146 42 I CA 0.459 61.805 61.300 0.077 0.000 1.425 42 I CB 0.107 38.166 38.000 0.100 0.000 1.383 42 I HN 0.157 nan 8.210 nan 0.000 0.562 43 T N 2.498 117.050 114.554 -0.002 0.000 2.922 43 T HA 0.726 5.076 4.350 0.000 0.000 0.281 43 T C 1.191 175.887 174.700 -0.006 0.000 1.005 43 T CA -0.211 61.865 62.100 -0.038 0.000 0.982 43 T CB 1.224 70.053 68.868 -0.066 0.000 1.158 43 T HN 0.553 nan 8.240 nan 0.000 0.566 44 A N 1.187 124.001 122.820 -0.009 0.000 1.852 44 A HA -0.186 4.134 4.320 0.000 0.000 0.217 44 A C 2.417 180.021 177.584 0.035 0.000 1.215 44 A CA 2.214 54.259 52.037 0.013 0.000 0.641 44 A CB -1.416 17.603 19.000 0.033 0.000 0.838 44 A HN 0.934 nan 8.150 nan 0.000 0.450 45 Q N -0.137 119.680 119.800 0.028 0.000 2.308 45 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 45 Q C 1.797 177.816 176.000 0.031 0.000 0.985 45 Q CA 1.836 57.656 55.803 0.028 0.000 0.881 45 Q CB -0.592 28.157 28.738 0.019 0.000 0.917 45 Q HN 0.871 nan 8.270 nan 0.000 0.443 46 Q N 0.079 119.899 119.800 0.035 0.000 2.165 46 Q HA 0.118 4.458 4.340 0.000 0.000 0.197 46 Q C 2.314 178.361 176.000 0.077 0.000 0.952 46 Q CA 0.379 56.207 55.803 0.042 0.000 0.848 46 Q CB 0.153 28.916 28.738 0.041 0.000 0.931 46 Q HN 0.342 nan 8.270 nan 0.000 0.470 47 I N 0.954 121.598 120.570 0.124 0.000 2.142 47 I HA -0.281 3.889 4.170 0.000 0.000 0.240 47 I C 2.463 178.726 176.117 0.243 0.000 1.078 47 I CA 1.347 62.798 61.300 0.253 0.000 1.343 47 I CB -0.006 38.117 38.000 0.205 0.000 1.046 47 I HN 0.220 nan 8.210 nan 0.000 0.405 48 E N 1.301 121.589 120.200 0.145 0.000 2.047 48 E HA -0.188 4.162 4.350 0.000 0.000 0.191 48 E C 2.072 178.709 176.600 0.061 0.000 0.987 48 E CA 1.556 58.024 56.400 0.114 0.000 0.799 48 E CB -0.213 29.536 29.700 0.081 0.000 0.752 48 E HN 0.393 nan 8.360 nan 0.000 0.449 49 A N 0.556 123.398 122.820 0.036 0.000 2.042 49 A HA -0.177 4.143 4.320 0.000 0.000 0.222 49 A C 2.334 179.895 177.584 -0.038 0.000 1.167 49 A CA 2.246 54.284 52.037 0.001 0.000 0.649 49 A CB -0.861 18.139 19.000 0.000 0.000 0.809 49 A HN 0.422 nan 8.150 nan 0.000 0.457 50 A N -1.250 121.530 122.820 -0.066 0.000 1.956 50 A HA 0.136 4.456 4.320 0.000 0.000 0.212 50 A C 2.125 179.587 177.584 -0.203 0.000 1.188 50 A CA 0.994 52.907 52.037 -0.206 0.000 0.675 50 A CB -0.320 18.438 19.000 -0.404 0.000 0.845 50 A HN 0.498 nan 8.150 nan 0.000 0.455 51 R N -0.375 120.106 120.500 -0.033 0.000 2.109 51 R HA -0.117 4.223 4.340 0.000 0.000 0.227 51 R C 1.961 178.263 176.300 0.004 0.000 1.132 51 R CA 1.936 58.090 56.100 0.090 0.000 0.907 51 R CB -0.758 29.661 30.300 0.198 0.000 0.825 51 R HN 0.210 nan 8.270 nan 0.000 0.432 52 V N 1.086 121.004 119.914 0.007 0.000 2.439 52 V HA -0.308 3.812 4.120 0.000 0.000 0.253 52 V C 2.254 178.310 176.094 -0.063 0.000 1.074 52 V CA 2.065 64.353 62.300 -0.018 0.000 1.076 52 V CB -0.595 31.224 31.823 -0.007 0.000 0.664 52 V HN 0.627 nan 8.190 nan 0.000 0.461 53 A N -1.580 121.190 122.820 -0.082 0.000 2.015 53 A HA -0.179 4.141 4.320 0.000 0.000 0.219 53 A C 2.127 179.606 177.584 -0.175 0.000 1.163 53 A CA 2.053 54.021 52.037 -0.115 0.000 0.646 53 A CB -0.378 18.553 19.000 -0.115 0.000 0.806 53 A HN 0.554 nan 8.150 nan 0.000 0.448 54 M N -1.419 118.059 119.600 -0.203 0.000 2.501 54 M HA 0.078 4.558 4.480 0.000 0.000 0.261 54 M C 1.802 177.751 176.300 -0.585 0.000 1.129 54 M CA 0.570 55.679 55.300 -0.318 0.000 1.126 54 M CB 0.267 32.752 32.600 -0.191 0.000 1.359 54 M HN 0.263 nan 8.290 nan 0.000 0.471 55 V N 0.310 120.027 119.914 -0.329 0.000 2.249 55 V HA -0.180 3.940 4.120 0.000 0.000 0.239 55 V C 2.150 178.080 176.094 -0.273 0.000 1.038 55 V CA 1.547 63.680 62.300 -0.279 0.000 1.005 55 V CB -0.404 31.385 31.823 -0.057 0.000 0.646 55 V HN 0.436 nan 8.190 nan 0.000 0.455 56 R N -0.401 120.015 120.500 -0.140 0.000 2.270 56 R HA -0.329 4.011 4.340 0.000 0.000 0.260 56 R C 2.173 178.449 176.300 -0.040 0.000 1.127 56 R CA 2.712 58.769 56.100 -0.072 0.000 0.969 56 R CB -1.852 28.415 30.300 -0.054 0.000 0.918 56 R HN 0.841 nan 8.270 nan 0.000 0.455 57 H N -0.037 118.888 119.070 -0.242 0.000 2.254 57 H HA -0.164 4.392 4.556 0.000 0.000 0.294 57 H C 0.208 175.496 175.328 -0.066 0.000 1.071 57 H CA 1.678 57.622 56.048 -0.174 0.000 1.228 57 H CB -0.115 29.505 29.762 -0.236 0.000 1.358 57 H HN 0.144 nan 8.280 nan 0.000 0.495 58 F N 1.440 121.375 119.950 -0.024 0.000 2.384 58 F HA 0.335 4.862 4.527 0.000 0.000 0.359 58 F C 1.217 176.995 175.800 -0.035 0.000 1.143 58 F CA -1.076 56.862 58.000 -0.104 0.000 1.216 58 F CB 0.069 39.002 39.000 -0.111 0.000 1.512 58 F HN 0.073 nan 8.300 nan 0.000 0.573 59 R N 0.995 121.568 120.500 0.120 0.000 2.276 59 R HA -0.162 4.178 4.340 0.000 0.000 0.243 59 R C 0.761 177.123 176.300 0.102 0.000 1.161 59 R CA 1.415 57.563 56.100 0.081 0.000 1.007 59 R CB -0.358 29.968 30.300 0.042 0.000 0.867 59 R HN 0.637 nan 8.270 nan 0.000 0.472 60 R N 0.558 121.138 120.500 0.133 0.000 2.548 60 R HA 0.148 4.488 4.340 0.000 0.000 0.449 60 R C -0.402 175.936 176.300 0.063 0.000 0.928 60 R CA -0.067 56.082 56.100 0.082 0.000 1.107 60 R CB 1.330 31.649 30.300 0.031 0.000 1.557 60 R HN 0.238 nan 8.270 nan 0.000 0.584 61 G N -0.296 108.604 108.800 0.168 0.000 2.432 61 G HA2 0.221 4.181 3.960 0.000 0.000 0.239 61 G HA3 0.221 4.181 3.960 0.000 0.000 0.239 61 G C 1.077 175.874 174.900 -0.172 0.000 1.291 61 G CA 0.204 45.190 45.100 -0.190 0.000 0.863 61 G HN 0.291 nan 8.290 nan 0.000 0.560 62 G N 1.127 109.782 108.800 -0.242 0.000 3.569 62 G HA2 -0.252 3.708 3.960 0.000 0.000 0.224 62 G HA3 -0.252 3.708 3.960 0.000 0.000 0.224 62 G C 0.718 175.526 174.900 -0.154 0.000 1.013 62 G CA 1.326 46.321 45.100 -0.175 0.000 0.737 62 G HN 0.807 nan 8.290 nan 0.000 1.230 63 K N -0.619 119.666 120.400 -0.193 0.000 2.469 63 K HA 0.546 4.866 4.320 0.000 0.000 0.254 63 K C -1.493 174.990 176.600 -0.195 0.000 0.939 63 K CA -0.733 55.401 56.287 -0.256 0.000 0.812 63 K CB 1.663 33.855 32.500 -0.514 0.000 1.301 63 K HN 0.266 nan 8.250 nan 0.000 0.433 64 I N 4.539 125.028 120.570 -0.136 0.000 2.405 64 I HA 0.252 4.423 4.170 0.000 0.000 0.280 64 I C -0.637 175.450 176.117 -0.050 0.000 1.027 64 I CA -0.743 60.584 61.300 0.045 0.000 1.161 64 I CB 0.506 38.630 38.000 0.207 0.000 1.300 64 I HN 0.418 nan 8.210 nan 0.000 0.463 65 F N 6.394 126.354 119.950 0.015 0.000 2.380 65 F HA 0.398 4.925 4.527 0.000 0.000 0.325 65 F C 0.650 176.416 175.800 -0.057 0.000 1.136 65 F CA -0.527 57.434 58.000 -0.065 0.000 1.171 65 F CB 1.037 39.984 39.000 -0.089 0.000 1.230 65 F HN 0.334 nan 8.300 nan 0.000 0.554 66 I N 0.507 121.122 120.570 0.076 0.000 2.641 66 I HA 0.419 4.589 4.170 0.000 0.000 0.275 66 I C 0.097 176.139 176.117 -0.125 0.000 1.129 66 I CA -0.528 60.607 61.300 -0.276 0.000 1.094 66 I CB 1.008 38.825 38.000 -0.305 0.000 1.232 66 I HN 0.560 nan 8.210 nan 0.000 0.503 67 R N 4.546 124.998 120.500 -0.081 0.000 2.395 67 R HA 0.197 4.537 4.340 0.000 0.000 0.202 67 R C 0.342 176.626 176.300 -0.027 0.000 1.088 67 R CA 0.827 56.922 56.100 -0.008 0.000 1.090 67 R CB -0.444 29.860 30.300 0.008 0.000 0.876 67 R HN 0.788 nan 8.270 nan 0.000 0.477 68 I N -4.303 116.236 120.570 -0.052 0.000 3.074 68 I HA 0.627 4.797 4.170 0.000 0.000 0.310 68 I C -1.399 174.793 176.117 0.126 0.000 1.153 68 I CA -1.287 60.024 61.300 0.019 0.000 0.993 68 I CB 2.291 40.288 38.000 -0.007 0.000 1.237 68 I HN -0.240 nan 8.210 nan 0.000 0.443 69 F N 3.907 123.826 119.950 -0.052 0.000 2.608 69 F HA 0.649 5.176 4.527 0.000 0.000 0.309 69 F C -2.752 173.024 175.800 -0.040 0.000 1.103 69 F CA -2.110 55.863 58.000 -0.044 0.000 0.954 69 F CB 2.621 41.593 39.000 -0.046 0.000 1.267 69 F HN 0.286 nan 8.300 nan 0.000 0.444 70 P HA 0.173 nan 4.420 nan 0.000 0.260 70 P C -0.927 175.966 177.300 -0.679 0.000 1.651 70 P CA 0.003 62.760 63.100 -0.572 0.000 1.139 70 P CB -0.062 31.375 31.700 -0.438 0.000 1.756 71 D N 1.353 121.553 120.400 -0.333 0.000 2.615 71 D HA 0.144 4.784 4.640 0.000 0.000 0.236 71 D C 0.146 176.408 176.300 -0.064 0.000 1.233 71 D CA -0.350 53.553 54.000 -0.161 0.000 0.829 71 D CB 0.312 41.144 40.800 0.052 0.000 1.024 71 D HN 0.183 nan 8.370 nan 0.000 0.490 72 K N 0.593 120.979 120.400 -0.024 0.000 2.513 72 K HA 0.413 4.733 4.320 0.000 0.000 0.251 72 K C -3.195 173.519 176.600 0.191 0.000 0.939 72 K CA -2.052 54.252 56.287 0.027 0.000 0.793 72 K CB 2.306 34.708 32.500 -0.163 0.000 1.241 72 K HN -0.190 nan 8.250 nan 0.000 0.431 73 P HA 0.080 nan 4.420 nan 0.000 0.274 73 P C -1.612 175.641 177.300 -0.079 0.000 1.237 73 P CA -0.252 62.804 63.100 -0.073 0.000 0.793 73 P CB 0.302 32.006 31.700 0.006 0.000 0.977 74 Y N 0.791 120.901 120.300 -0.316 0.000 2.447 74 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 74 Y C -0.233 175.601 175.900 -0.111 0.000 0.976 74 Y CA -0.498 57.501 58.100 -0.167 0.000 1.280 74 Y CB 0.265 38.644 38.460 -0.135 0.000 1.104 74 Y HN 0.183 nan 8.280 nan 0.000 0.486 75 T N 5.777 120.039 114.554 -0.485 0.000 2.870 75 T HA 0.254 4.604 4.350 0.000 0.000 0.300 75 T C -0.590 173.811 174.700 -0.498 0.000 0.989 75 T CA 0.093 61.965 62.100 -0.381 0.000 1.139 75 T CB 0.052 68.783 68.868 -0.229 0.000 0.920 75 T HN 0.506 nan 8.240 nan 0.000 0.537 76 K N 3.573 123.804 120.400 -0.281 0.000 2.695 76 K HA 0.292 4.612 4.320 0.000 0.000 0.255 76 K C -0.711 175.827 176.600 -0.103 0.000 1.016 76 K CA -0.546 55.625 56.287 -0.194 0.000 0.928 76 K CB 0.661 33.080 32.500 -0.134 0.000 1.235 76 K HN 0.343 nan 8.250 nan 0.000 0.467 77 K N 4.006 124.357 120.400 -0.082 0.000 2.380 77 K HA 0.159 4.479 4.320 0.000 0.000 0.267 77 K C -2.154 174.424 176.600 -0.036 0.000 0.990 77 K CA -1.431 54.824 56.287 -0.052 0.000 0.946 77 K CB 0.047 32.522 32.500 -0.042 0.000 0.937 77 K HN 0.443 nan 8.250 nan 0.000 0.491 78 P HA -0.112 nan 4.420 nan 0.000 0.269 78 P C -0.541 176.752 177.300 -0.013 0.000 1.211 78 P CA -0.062 63.028 63.100 -0.017 0.000 0.781 78 P CB 0.438 32.130 31.700 -0.014 0.000 0.877 79 L N 2.912 124.130 121.223 -0.007 0.000 2.360 79 L HA 0.039 4.379 4.340 0.000 0.000 0.276 79 L C 0.625 177.492 176.870 -0.004 0.000 1.121 79 L CA 0.430 55.267 54.840 -0.004 0.000 0.845 79 L CB -0.340 41.719 42.059 0.000 0.000 1.143 79 L HN 0.681 nan 8.230 nan 0.000 0.452 80 E N 0.674 120.871 120.200 -0.004 0.000 4.047 80 E HA -0.213 4.137 4.350 0.000 0.000 0.340 80 E C -0.084 176.513 176.600 -0.006 0.000 0.720 80 E CA 0.589 56.986 56.400 -0.004 0.000 1.320 80 E CB -1.399 28.300 29.700 -0.003 0.000 1.685 80 E HN 0.528 nan 8.360 nan 0.000 0.416 81 V N 0.611 120.520 119.914 -0.008 0.000 3.641 81 V HA 0.466 4.586 4.120 0.000 0.000 0.286 81 V C 0.306 176.395 176.094 -0.009 0.000 1.027 81 V CA 0.212 62.507 62.300 -0.008 0.000 1.032 81 V CB 1.088 32.904 31.823 -0.011 0.000 1.238 81 V HN 0.260 nan 8.190 nan 0.000 0.439 82 R N 2.287 122.781 120.500 -0.009 0.000 2.807 82 R HA 0.618 4.958 4.340 0.000 0.000 0.276 82 R C -0.565 175.728 176.300 -0.011 0.000 0.979 82 R CA -1.083 55.011 56.100 -0.009 0.000 0.928 82 R CB 0.947 31.243 30.300 -0.007 0.000 1.191 82 R HN 0.636 nan 8.270 nan 0.000 0.471 83 M N 1.127 120.720 119.600 -0.011 0.000 2.077 83 M HA -0.094 4.386 4.480 0.000 0.000 0.337 83 M C 1.049 177.342 176.300 -0.012 0.000 0.901 83 M CA 2.002 57.295 55.300 -0.012 0.000 0.848 83 M CB -1.326 31.267 32.600 -0.011 0.000 1.522 83 M HN 1.068 nan 8.290 nan 0.000 0.455 84 G N 1.815 110.607 108.800 -0.013 0.000 2.484 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 84 G C 0.149 175.040 174.900 -0.014 0.000 1.250 84 G CA -0.067 45.026 45.100 -0.012 0.000 0.926 84 G HN 0.787 nan 8.290 nan 0.000 0.581 85 K N -0.488 119.905 120.400 -0.012 0.000 3.086 85 K HA -0.111 4.209 4.320 0.000 0.000 0.288 85 K C 1.534 178.126 176.600 -0.014 0.000 1.127 85 K CA 2.808 59.088 56.287 -0.011 0.000 0.854 85 K CB -1.982 30.512 32.500 -0.011 0.000 1.213 85 K HN 2.832 nan 8.250 nan 0.000 0.456 86 G N -0.108 108.682 108.800 -0.016 0.000 2.352 86 G HA2 -0.131 3.829 3.960 0.000 0.000 0.324 86 G HA3 -0.131 3.829 3.960 0.000 0.000 0.324 86 G C -1.483 173.402 174.900 -0.025 0.000 1.249 86 G CA -0.179 44.910 45.100 -0.019 0.000 1.053 86 G HN 0.303 nan 8.290 nan 0.000 0.492 87 K N 0.263 120.645 120.400 -0.029 0.000 2.221 87 K HA 0.625 4.945 4.320 0.000 0.000 0.258 87 K C 0.903 177.474 176.600 -0.049 0.000 0.944 87 K CA 0.004 56.267 56.287 -0.040 0.000 0.823 87 K CB 1.201 33.678 32.500 -0.039 0.000 1.113 87 K HN 1.400 nan 8.250 nan 0.000 0.431 88 G N 2.743 111.503 108.800 -0.067 0.000 2.670 88 G HA2 -0.103 3.857 3.960 0.000 0.000 0.233 88 G HA3 -0.103 3.857 3.960 0.000 0.000 0.233 88 G C -0.452 174.400 174.900 -0.081 0.000 1.251 88 G CA -0.419 44.634 45.100 -0.078 0.000 0.849 88 G HN 0.757 nan 8.290 nan 0.000 0.588 89 N N -0.872 117.786 118.700 -0.070 0.000 2.525 89 N HA 0.265 5.005 4.740 0.000 0.000 0.271 89 N C 0.231 175.683 175.510 -0.096 0.000 1.194 89 N CA -0.581 52.431 53.050 -0.063 0.000 0.964 89 N CB 1.306 39.768 38.487 -0.043 0.000 1.126 89 N HN 0.254 nan 8.380 nan 0.000 0.452 90 V N 1.489 121.341 119.914 -0.103 0.000 2.655 90 V HA 0.000 4.120 4.120 0.000 0.000 0.300 90 V C 1.315 177.319 176.094 -0.150 0.000 1.044 90 V CA 0.417 62.617 62.300 -0.167 0.000 1.095 90 V CB 0.618 32.305 31.823 -0.226 0.000 0.952 90 V HN 0.682 nan 8.190 nan 0.000 0.485 91 E N 2.145 122.264 120.200 -0.135 0.000 2.562 91 E HA 0.328 4.678 4.350 0.000 0.000 0.214 91 E C 0.553 177.118 176.600 -0.058 0.000 0.979 91 E CA 0.610 56.976 56.400 -0.057 0.000 1.002 91 E CB 1.500 31.212 29.700 0.021 0.000 1.048 91 E HN 0.953 nan 8.360 nan 0.000 0.488 92 G N -0.212 108.479 108.800 -0.181 0.000 2.322 92 G HA2 0.339 4.299 3.960 0.000 0.000 0.295 92 G HA3 0.339 4.299 3.960 0.000 0.000 0.295 92 G C -1.884 172.778 174.900 -0.397 0.000 1.369 92 G CA -0.867 44.120 45.100 -0.189 0.000 0.821 92 G HN -0.013 nan 8.290 nan 0.000 0.536 93 Y N -1.394 118.877 120.300 -0.049 0.000 2.602 93 Y HA 0.808 5.358 4.550 0.000 0.000 0.342 93 Y C 0.607 176.392 175.900 -0.191 0.000 1.029 93 Y CA -0.412 57.614 58.100 -0.123 0.000 1.080 93 Y CB 2.562 40.918 38.460 -0.174 0.000 1.284 93 Y HN 0.924 nan 8.280 nan 0.000 0.485 94 V N -1.389 118.473 119.914 -0.086 0.000 3.130 94 V HA 1.024 5.144 4.120 0.000 0.000 0.308 94 V C -1.762 174.194 176.094 -0.231 0.000 1.413 94 V CA -1.133 61.051 62.300 -0.194 0.000 1.053 94 V CB 1.576 33.211 31.823 -0.314 0.000 1.075 94 V HN 1.086 nan 8.190 nan 0.000 0.465 95 A N 0.531 123.234 122.820 -0.195 0.000 2.398 95 A HA 0.811 5.132 4.320 0.000 0.000 0.301 95 A C -0.765 176.760 177.584 -0.098 0.000 1.041 95 A CA -0.583 51.369 52.037 -0.142 0.000 0.711 95 A CB 1.657 20.614 19.000 -0.071 0.000 1.240 95 A HN 1.641 nan 8.150 nan 0.000 0.420 96 V N 2.309 122.173 119.914 -0.082 0.000 2.521 96 V HA 0.233 4.354 4.120 0.000 0.000 0.286 96 V C 0.010 176.153 176.094 0.081 0.000 1.034 96 V CA 0.085 62.416 62.300 0.051 0.000 1.045 96 V CB 0.929 32.801 31.823 0.082 0.000 0.974 96 V HN 0.587 nan 8.190 nan 0.000 0.480 97 V N 5.948 125.938 119.914 0.126 0.000 2.289 97 V HA 0.305 4.425 4.120 0.000 0.000 0.272 97 V C 0.430 176.576 176.094 0.086 0.000 1.026 97 V CA -0.956 61.400 62.300 0.093 0.000 0.807 97 V CB 0.463 32.345 31.823 0.099 0.000 1.044 97 V HN 0.809 nan 8.190 nan 0.000 0.443 98 K N 3.667 124.106 120.400 0.065 0.000 2.156 98 K HA 0.227 4.547 4.320 0.000 0.000 0.242 98 K C -2.029 174.594 176.600 0.040 0.000 1.033 98 K CA -1.450 54.867 56.287 0.051 0.000 0.878 98 K CB 0.396 32.918 32.500 0.038 0.000 1.057 98 K HN 0.261 nan 8.250 nan 0.000 0.505 99 P HA 0.008 nan 4.420 nan 0.000 0.238 99 P C -0.042 177.267 177.300 0.016 0.000 1.649 99 P CA 0.508 63.623 63.100 0.024 0.000 0.960 99 P CB -0.246 31.465 31.700 0.018 0.000 1.911 100 G N -0.402 108.408 108.800 0.016 0.000 4.258 100 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 100 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 100 G C 0.335 175.235 174.900 -0.000 0.000 0.777 100 G CA -0.523 44.579 45.100 0.003 0.000 0.836 100 G HN 0.300 nan 8.290 nan 0.000 0.499 101 R N 1.311 121.815 120.500 0.006 0.000 2.756 101 R HA 0.414 4.754 4.340 0.000 0.000 0.264 101 R C -0.385 175.934 176.300 0.031 0.000 1.026 101 R CA 0.253 56.354 56.100 0.001 0.000 1.121 101 R CB 0.424 30.733 30.300 0.015 0.000 0.999 101 R HN 0.054 nan 8.270 nan 0.000 0.449 102 V N 6.670 126.600 119.914 0.026 0.000 2.384 102 V HA 0.198 4.318 4.120 0.000 0.000 0.287 102 V C 0.670 176.807 176.094 0.072 0.000 1.020 102 V CA -0.344 62.002 62.300 0.077 0.000 0.850 102 V CB 1.524 33.402 31.823 0.092 0.000 0.987 102 V HN 0.893 nan 8.190 nan 0.000 0.436 103 M N 4.172 123.854 119.600 0.137 0.000 2.545 103 M HA 0.380 4.860 4.480 0.000 0.000 0.264 103 M C -0.537 175.692 176.300 -0.117 0.000 1.155 103 M CA 1.324 56.671 55.300 0.079 0.000 1.162 103 M CB 0.429 33.210 32.600 0.302 0.000 1.330 103 M HN 0.440 nan 8.290 nan 0.000 0.479 104 F N 0.964 120.994 119.950 0.132 0.000 2.574 104 F HA 0.400 4.927 4.527 0.000 0.000 0.313 104 F C -0.431 175.483 175.800 0.191 0.000 1.130 104 F CA -1.431 56.666 58.000 0.162 0.000 0.936 104 F CB 1.452 40.533 39.000 0.135 0.000 1.219 104 F HN -0.014 nan 8.300 nan 0.000 0.445 105 E N 1.825 122.260 120.200 0.392 0.000 2.393 105 E HA 0.810 5.160 4.350 0.000 0.000 0.273 105 E C -1.481 175.346 176.600 0.378 0.000 0.918 105 E CA -1.085 55.526 56.400 0.352 0.000 0.773 105 E CB 2.662 32.541 29.700 0.298 0.000 1.275 105 E HN 0.344 nan 8.360 nan 0.000 0.451 106 V N -1.696 118.406 119.914 0.312 0.000 3.302 106 V HA 0.995 5.115 4.120 0.000 0.000 0.304 106 V C -0.167 176.014 176.094 0.145 0.000 1.209 106 V CA -0.499 61.938 62.300 0.229 0.000 1.032 106 V CB 0.977 32.928 31.823 0.212 0.000 1.219 106 V HN 1.062 nan 8.190 nan 0.000 0.469 107 A N -1.329 121.494 122.820 0.005 0.000 2.594 107 A HA 0.746 5.066 4.320 0.000 0.000 0.296 107 A C 0.156 177.666 177.584 -0.123 0.000 1.056 107 A CA -0.135 51.879 52.037 -0.039 0.000 0.693 107 A CB 0.670 19.633 19.000 -0.061 0.000 1.278 107 A HN 2.695 nan 8.150 nan 0.000 0.408 108 G N -0.534 108.211 108.800 -0.091 0.000 2.261 108 G HA2 0.330 4.290 3.960 0.000 0.000 0.220 108 G HA3 0.330 4.290 3.960 0.000 0.000 0.220 108 G C -0.148 174.648 174.900 -0.174 0.000 0.572 108 G CA 0.707 45.741 45.100 -0.110 0.000 1.011 108 G HN 2.209 nan 8.290 nan 0.000 0.328 109 V N 1.329 121.161 119.914 -0.135 0.000 2.635 109 V HA 0.297 4.417 4.120 0.000 0.000 0.260 109 V C 0.583 176.636 176.094 -0.069 0.000 1.812 109 V CA -0.185 62.015 62.300 -0.168 0.000 0.828 109 V CB 1.293 32.881 31.823 -0.392 0.000 1.364 109 V HN 1.625 nan 8.190 nan 0.000 0.434 110 T N 2.347 116.872 114.554 -0.048 0.000 2.939 110 T HA 0.051 4.401 4.350 0.000 0.000 0.312 110 T C 1.357 176.065 174.700 0.013 0.000 1.064 110 T CA 1.152 63.252 62.100 -0.001 0.000 1.136 110 T CB 0.689 69.550 68.868 -0.012 0.000 1.035 110 T HN 1.108 nan 8.240 nan 0.000 0.538 111 E N 2.659 122.879 120.200 0.033 0.000 2.153 111 E HA -0.230 4.120 4.350 0.000 0.000 0.194 111 E C 1.561 178.061 176.600 -0.167 0.000 0.988 111 E CA 1.733 58.059 56.400 -0.123 0.000 0.811 111 E CB -0.217 29.376 29.700 -0.179 0.000 0.746 111 E HN 0.940 nan 8.360 nan 0.000 0.466 112 E N 0.558 120.718 120.200 -0.067 0.000 2.409 112 E HA -0.190 4.160 4.350 0.000 0.000 0.198 112 E C 2.039 178.656 176.600 0.028 0.000 1.024 112 E CA 0.935 57.316 56.400 -0.032 0.000 0.861 112 E CB -0.062 29.635 29.700 -0.006 0.000 0.788 112 E HN 0.390 nan 8.360 nan 0.000 0.521 113 Q N -0.329 119.491 119.800 0.034 0.000 2.302 113 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 113 Q C 1.926 178.062 176.000 0.226 0.000 0.936 113 Q CA 0.841 56.715 55.803 0.118 0.000 0.886 113 Q CB 0.102 28.855 28.738 0.025 0.000 0.986 113 Q HN 0.472 nan 8.270 nan 0.000 0.487 114 A N 0.542 123.416 122.820 0.091 0.000 1.850 114 A HA -0.101 4.219 4.320 0.000 0.000 0.212 114 A C 1.988 179.591 177.584 0.031 0.000 1.208 114 A CA 0.657 52.758 52.037 0.108 0.000 0.609 114 A CB -0.431 18.560 19.000 -0.015 0.000 0.860 114 A HN 0.246 nan 8.150 nan 0.000 0.448 115 M N -0.701 118.837 119.600 -0.103 0.000 2.240 115 M HA -0.305 4.175 4.480 0.000 0.000 0.250 115 M C 2.087 178.374 176.300 -0.022 0.000 1.075 115 M CA 2.505 57.752 55.300 -0.090 0.000 1.072 115 M CB -0.832 31.715 32.600 -0.089 0.000 1.305 115 M HN 0.531 nan 8.290 nan 0.000 0.414 116 E N 0.062 120.283 120.200 0.034 0.000 2.004 116 E HA 0.019 4.369 4.350 0.000 0.000 0.193 116 E C 1.941 178.533 176.600 -0.014 0.000 0.985 116 E CA 1.698 58.106 56.400 0.013 0.000 0.832 116 E CB -0.624 29.125 29.700 0.082 0.000 0.787 116 E HN 0.366 nan 8.360 nan 0.000 0.466 117 A N 0.803 123.697 122.820 0.123 0.000 2.067 117 A HA -0.238 4.082 4.320 0.000 0.000 0.224 117 A C 2.400 179.983 177.584 -0.000 0.000 1.172 117 A CA 1.839 53.922 52.037 0.077 0.000 0.662 117 A CB -0.866 18.310 19.000 0.294 0.000 0.814 117 A HN 0.380 nan 8.150 nan 0.000 0.468 118 L N -1.886 119.362 121.223 0.042 0.000 2.162 118 L HA -0.037 4.303 4.340 0.000 0.000 0.205 118 L C 2.715 179.538 176.870 -0.079 0.000 1.086 118 L CA 1.066 55.912 54.840 0.010 0.000 0.778 118 L CB -0.334 41.765 42.059 0.066 0.000 0.928 118 L HN 0.476 nan 8.230 nan 0.000 0.446 119 R N 0.438 120.874 120.500 -0.106 0.000 2.193 119 R HA -0.176 4.164 4.340 0.000 0.000 0.229 119 R C 2.067 178.177 176.300 -0.316 0.000 1.110 119 R CA 1.046 57.027 56.100 -0.198 0.000 0.988 119 R CB 0.052 30.252 30.300 -0.166 0.000 0.871 119 R HN 0.237 nan 8.270 nan 0.000 0.458 120 I N 0.996 121.437 120.570 -0.215 0.000 2.142 120 I HA -0.195 3.975 4.170 0.000 0.000 0.240 120 I C 2.601 178.616 176.117 -0.170 0.000 1.078 120 I CA 1.439 62.633 61.300 -0.178 0.000 1.343 120 I CB -1.811 36.091 38.000 -0.164 0.000 1.046 120 I HN 0.186 nan 8.210 nan 0.000 0.405 121 A N 1.387 124.088 122.820 -0.199 0.000 1.869 121 A HA -0.223 4.097 4.320 0.000 0.000 0.218 121 A C 2.542 180.027 177.584 -0.165 0.000 1.203 121 A CA 2.561 54.454 52.037 -0.240 0.000 0.638 121 A CB -1.613 17.172 19.000 -0.359 0.000 0.831 121 A HN 0.455 nan 8.150 nan 0.000 0.450 122 G N -1.634 107.071 108.800 -0.158 0.000 2.507 122 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 122 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 122 G C 1.424 176.312 174.900 -0.020 0.000 1.119 122 G CA 1.407 46.448 45.100 -0.099 0.000 0.751 122 G HN 0.675 nan 8.290 nan 0.000 0.574 123 H N 0.643 119.679 119.070 -0.058 0.000 2.423 123 H HA 0.059 4.615 4.556 0.000 0.000 0.297 123 H C 2.036 177.334 175.328 -0.050 0.000 1.075 123 H CA 1.084 57.102 56.048 -0.050 0.000 1.342 123 H CB 0.212 29.939 29.762 -0.058 0.000 1.395 123 H HN 0.284 nan 8.280 nan 0.000 0.530 124 K N 0.593 121.028 120.400 0.057 0.000 2.417 124 K HA 0.186 4.506 4.320 0.000 0.000 0.196 124 K C 0.185 176.787 176.600 0.003 0.000 1.023 124 K CA 0.069 56.361 56.287 0.008 0.000 1.122 124 K CB 0.694 33.175 32.500 -0.032 0.000 0.850 124 K HN 0.189 nan 8.250 nan 0.000 0.521 125 L N 2.907 124.138 121.223 0.013 0.000 2.307 125 L HA 0.252 4.592 4.340 0.000 0.000 0.284 125 L C -1.467 175.424 176.870 0.035 0.000 1.023 125 L CA -1.903 52.950 54.840 0.022 0.000 0.810 125 L CB 1.696 43.764 42.059 0.015 0.000 1.231 125 L HN -0.191 nan 8.230 nan 0.000 0.423 126 P HA -0.009 nan 4.420 nan 0.000 0.261 126 P C -0.333 176.987 177.300 0.033 0.000 1.297 126 P CA 0.886 64.005 63.100 0.032 0.000 0.757 126 P CB -0.194 31.527 31.700 0.035 0.000 1.149 127 I N -5.189 115.404 120.570 0.038 0.000 3.434 127 I HA 0.486 4.656 4.170 0.000 0.000 0.317 127 I C -0.777 175.361 176.117 0.035 0.000 1.230 127 I CA -1.775 59.546 61.300 0.036 0.000 0.918 127 I CB 1.320 39.345 38.000 0.043 0.000 1.337 127 I HN -0.484 nan 8.210 nan 0.000 0.482 128 K N 2.032 122.451 120.400 0.031 0.000 2.249 128 K HA 0.510 4.830 4.320 0.000 0.000 0.280 128 K C -0.442 176.176 176.600 0.030 0.000 1.033 128 K CA -0.122 56.182 56.287 0.028 0.000 0.946 128 K CB 1.483 33.998 32.500 0.024 0.000 1.005 128 K HN 0.807 nan 8.250 nan 0.000 0.469 129 T N 0.753 115.320 114.554 0.022 0.000 2.883 129 T HA 0.637 4.987 4.350 0.000 0.000 0.284 129 T C -0.448 174.268 174.700 0.027 0.000 1.041 129 T CA -0.941 61.176 62.100 0.027 0.000 1.007 129 T CB 2.195 71.070 68.868 0.012 0.000 1.220 129 T HN 0.431 nan 8.240 nan 0.000 0.552 130 K N -0.699 119.727 120.400 0.043 0.000 2.548 130 K HA 0.742 5.062 4.320 0.000 0.000 0.282 130 K C -2.067 174.577 176.600 0.073 0.000 1.006 130 K CA -0.774 55.543 56.287 0.050 0.000 0.892 130 K CB 1.903 34.437 32.500 0.057 0.000 1.499 130 K HN 0.659 nan 8.250 nan 0.000 0.433 131 I N 2.304 122.924 120.570 0.083 0.000 2.689 131 I HA 0.527 4.697 4.170 0.000 0.000 0.299 131 I C -0.817 175.396 176.117 0.161 0.000 1.059 131 I CA -1.077 60.294 61.300 0.120 0.000 1.055 131 I CB 2.115 40.164 38.000 0.081 0.000 1.243 131 I HN 0.465 nan 8.210 nan 0.000 0.425 132 V N 2.457 122.510 119.914 0.231 0.000 3.102 132 V HA 0.635 4.755 4.120 0.000 0.000 0.312 132 V C -0.039 176.251 176.094 0.328 0.000 1.135 132 V CA -0.770 61.695 62.300 0.275 0.000 1.022 132 V CB 2.141 34.152 31.823 0.314 0.000 1.056 132 V HN 0.742 nan 8.190 nan 0.000 0.436 133 R N 0.068 120.727 120.500 0.264 0.000 1.806 133 R HA 0.547 4.887 4.340 0.000 0.000 0.156 133 R C 0.041 176.172 176.300 -0.281 0.000 1.954 133 R CA -0.275 55.878 56.100 0.089 0.000 1.548 133 R CB 0.213 30.616 30.300 0.171 0.000 1.149 133 R HN 0.664 nan 8.270 nan 0.000 0.478 134 R N 1.197 121.531 120.500 -0.278 0.000 2.549 134 R HA 0.020 4.360 4.340 0.000 0.000 0.169 134 R C -1.324 174.868 176.300 -0.180 0.000 1.299 134 R CA 0.082 55.820 56.100 -0.603 0.000 0.817 134 R CB 0.086 30.107 30.300 -0.464 0.000 1.406 134 R HN 0.552 nan 8.270 nan 0.000 0.483 135 D N 0.059 120.581 120.400 0.203 0.000 2.970 135 D HA 0.100 4.740 4.640 0.000 0.000 0.236 135 D C 1.270 177.738 176.300 0.279 0.000 1.415 135 D CA 0.169 54.316 54.000 0.246 0.000 1.279 135 D CB -0.495 40.429 40.800 0.208 0.000 0.932 135 D HN 0.121 nan 8.370 nan 0.000 0.216 136 A N -0.524 122.434 122.820 0.230 0.000 2.239 136 A HA -0.002 4.318 4.320 0.000 0.000 0.209 136 A C 1.717 179.362 177.584 0.102 0.000 1.171 136 A CA 0.375 52.475 52.037 0.105 0.000 0.768 136 A CB -1.248 17.766 19.000 0.025 0.000 0.790 136 A HN 0.344 nan 8.150 nan 0.000 0.478 137 Y N 0.765 121.067 120.300 0.003 0.000 1.940 137 Y HA -0.254 4.296 4.550 0.000 0.000 0.250 137 Y C 0.697 176.550 175.900 -0.079 0.000 1.132 137 Y CA 1.246 59.346 58.100 -0.001 0.000 1.079 137 Y CB -1.131 37.332 38.460 0.005 0.000 0.940 137 Y HN 0.336 nan 8.280 nan 0.000 0.490 138 D N 1.357 121.836 120.400 0.130 0.000 7.011 138 D HA -0.097 4.543 4.640 0.000 0.000 0.125 138 D C -0.241 176.010 176.300 -0.081 0.000 1.093 138 D CA 0.793 54.786 54.000 -0.013 0.000 0.765 138 D CB 0.032 40.833 40.800 0.002 0.000 1.507 138 D HN 0.266 nan 8.370 nan 0.000 0.865 139 E N 0.000 120.101 120.200 -0.165 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 139 E CB 0.000 29.491 29.700 -0.348 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440