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 2pr7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXRGLIVDYA GVLDGTDEDQ RRWRNLLAAA KKNGVGTVIL SNDPGGLGAA DATA SEQUENCE PIRELETNGV VDKVLLSGEL GVEKPEEAAF QAAADAIDLP XRDCVLVDDS DATA SEQUENCE ILNVRGAVEA GLVGVYYQQF DRAVVEIVGL FGLEGEF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 G N 1.272 110.232 108.800 0.267 0.000 2.617 3 G HA2 0.581 4.547 3.960 0.010 0.000 0.306 3 G HA3 0.581 4.547 3.960 0.010 0.000 0.306 3 G C -1.653 173.393 174.900 0.244 0.000 1.360 3 G CA -0.387 44.811 45.100 0.163 0.000 0.983 3 G HN -0.084 nan 8.290 nan 0.000 0.496 4 L N 2.927 124.197 121.223 0.078 0.000 2.343 4 L HA 0.682 5.027 4.340 0.010 0.000 0.278 4 L C -0.824 176.084 176.870 0.063 0.000 0.996 4 L CA -0.886 54.010 54.840 0.093 0.000 0.831 4 L CB 1.117 43.094 42.059 -0.136 0.000 1.232 4 L HN 0.430 nan 8.230 nan 0.000 0.413 5 I N 5.984 126.612 120.570 0.097 0.000 2.355 5 I HA 0.508 4.684 4.170 0.010 0.000 0.288 5 I C -0.684 175.468 176.117 0.059 0.000 0.999 5 I CA -0.790 60.555 61.300 0.075 0.000 1.163 5 I CB 1.825 39.891 38.000 0.110 0.000 1.316 5 I HN 0.398 nan 8.210 nan 0.000 0.454 6 V N 5.780 125.693 119.914 -0.003 0.000 2.823 6 V HA 0.445 4.571 4.120 0.010 0.000 0.312 6 V C -0.753 175.285 176.094 -0.093 0.000 1.072 6 V CA -0.416 61.833 62.300 -0.084 0.000 0.937 6 V CB 2.405 34.078 31.823 -0.250 0.000 1.013 6 V HN 0.683 nan 8.190 nan 0.000 0.430 7 D N 2.460 122.792 120.400 -0.113 0.000 2.358 7 D HA 0.164 4.810 4.640 0.010 0.000 0.244 7 D C 0.006 176.222 176.300 -0.140 0.000 1.163 7 D CA 0.272 54.227 54.000 -0.076 0.000 0.945 7 D CB 1.232 42.006 40.800 -0.044 0.000 1.152 7 D HN 0.581 nan 8.370 nan 0.000 0.451 8 Y N 1.728 121.925 120.300 -0.172 0.000 2.259 8 Y HA 0.355 4.909 4.550 0.007 0.000 0.285 8 Y C 0.568 176.372 175.900 -0.159 0.000 1.130 8 Y CA 0.721 58.707 58.100 -0.190 0.000 1.144 8 Y CB -0.536 37.846 38.460 -0.131 0.000 1.093 8 Y HN 0.382 nan 8.280 nan 0.000 0.507 9 A N 0.351 123.154 122.820 -0.028 0.000 2.492 9 A HA 0.399 4.725 4.320 0.010 0.000 0.254 9 A C 1.349 178.865 177.584 -0.113 0.000 1.091 9 A CA 0.653 52.639 52.037 -0.084 0.000 0.768 9 A CB -1.288 17.751 19.000 0.066 0.000 1.028 9 A HN 1.370 nan 8.150 nan 0.000 0.498 10 G N 0.923 109.646 108.800 -0.127 0.000 2.179 10 G HA2 -0.234 3.732 3.960 0.010 0.000 0.260 10 G HA3 -0.234 3.732 3.960 0.010 0.000 0.260 10 G C 0.621 175.474 174.900 -0.078 0.000 0.977 10 G CA 0.745 45.819 45.100 -0.044 0.000 0.641 10 G HN 1.366 nan 8.290 nan 0.000 0.533 11 V N -0.594 119.135 119.914 -0.310 0.000 3.102 11 V HA 0.359 4.485 4.120 0.010 0.000 0.225 11 V C 2.051 177.783 176.094 -0.604 0.000 1.301 11 V CA 1.181 63.112 62.300 -0.616 0.000 1.308 11 V CB 0.101 31.477 31.823 -0.744 0.000 1.129 11 V HN 0.193 nan 8.190 nan 0.000 0.502 12 L N 1.325 122.112 121.223 -0.726 0.000 2.640 12 L HA 0.242 4.588 4.340 0.010 0.000 0.230 12 L C 0.767 177.296 176.870 -0.570 0.000 1.123 12 L CA 0.415 54.806 54.840 -0.749 0.000 0.900 12 L CB 0.132 41.750 42.059 -0.734 0.000 1.146 12 L HN 0.509 nan 8.230 nan 0.000 0.484 13 D N -0.585 119.478 120.400 -0.562 0.000 2.559 13 D HA 0.136 4.782 4.640 0.010 0.000 0.234 13 D C 0.823 177.035 176.300 -0.147 0.000 1.226 13 D CA -0.157 53.608 54.000 -0.393 0.000 0.830 13 D CB 0.090 40.582 40.800 -0.512 0.000 1.028 13 D HN 0.040 nan 8.370 nan 0.000 0.492 14 G N 0.579 109.339 108.800 -0.066 0.000 2.624 14 G HA2 0.354 4.320 3.960 0.010 0.000 0.217 14 G HA3 0.354 4.320 3.960 0.010 0.000 0.217 14 G C 0.425 175.335 174.900 0.017 0.000 1.506 14 G CA 0.108 45.218 45.100 0.016 0.000 1.072 14 G HN 0.302 nan 8.290 nan 0.000 0.568 15 T N -1.747 112.826 114.554 0.031 0.000 2.734 15 T HA 0.113 4.469 4.350 0.010 0.000 0.314 15 T C 0.736 175.441 174.700 0.010 0.000 1.057 15 T CA 0.411 62.521 62.100 0.016 0.000 1.047 15 T CB 0.715 69.590 68.868 0.011 0.000 0.991 15 T HN 0.265 nan 8.240 nan 0.000 0.540 16 D N -0.155 120.246 120.400 0.003 0.000 2.144 16 D HA -0.095 4.551 4.640 0.010 0.000 0.199 16 D C 1.914 178.206 176.300 -0.013 0.000 0.984 16 D CA 1.334 55.334 54.000 0.000 0.000 0.834 16 D CB -0.287 40.513 40.800 0.000 0.000 0.955 16 D HN 0.877 nan 8.370 nan 0.000 0.465 17 E N 0.545 120.729 120.200 -0.028 0.000 2.058 17 E HA -0.204 4.152 4.350 0.010 0.000 0.194 17 E C 1.257 177.791 176.600 -0.111 0.000 0.997 17 E CA 1.281 57.644 56.400 -0.062 0.000 0.801 17 E CB 0.158 29.821 29.700 -0.063 0.000 0.746 17 E HN 0.063 nan 8.360 nan 0.000 0.450 18 D N 0.185 120.533 120.400 -0.087 0.000 2.144 18 D HA -0.148 4.498 4.640 0.010 0.000 0.199 18 D C 2.055 178.356 176.300 0.000 0.000 0.984 18 D CA 0.972 54.899 54.000 -0.122 0.000 0.834 18 D CB -0.168 40.671 40.800 0.066 0.000 0.955 18 D HN 0.324 nan 8.370 nan 0.000 0.465 19 Q N 0.034 119.870 119.800 0.061 0.000 2.119 19 Q HA -0.044 4.302 4.340 0.010 0.000 0.201 19 Q C 2.277 178.334 176.000 0.095 0.000 0.972 19 Q CA 0.743 56.614 55.803 0.113 0.000 0.847 19 Q CB 0.035 28.806 28.738 0.054 0.000 0.903 19 Q HN 0.268 nan 8.270 nan 0.000 0.433 20 R N 0.571 121.082 120.500 0.019 0.000 2.083 20 R HA -0.110 4.236 4.340 0.010 0.000 0.237 20 R C 2.317 178.614 176.300 -0.004 0.000 1.137 20 R CA 1.292 57.398 56.100 0.010 0.000 0.951 20 R CB -0.199 30.090 30.300 -0.018 0.000 0.851 20 R HN 0.193 nan 8.270 nan 0.000 0.434 21 R N -0.639 119.779 120.500 -0.137 0.000 2.091 21 R HA -0.173 4.173 4.340 0.010 0.000 0.238 21 R C 2.002 178.256 176.300 -0.076 0.000 1.136 21 R CA 1.665 57.603 56.100 -0.270 0.000 0.959 21 R CB -0.275 29.519 30.300 -0.844 0.000 0.856 21 R HN 0.356 nan 8.270 nan 0.000 0.437 22 W N 0.853 122.131 121.300 -0.037 0.000 2.388 22 W HA -0.052 4.614 4.660 0.010 0.000 0.294 22 W C 2.429 179.005 176.519 0.096 0.000 1.212 22 W CA 0.711 58.147 57.345 0.150 0.000 1.271 22 W CB 0.062 29.585 29.460 0.105 0.000 1.126 22 W HN 0.003 nan 8.180 nan 0.000 0.535 23 R N -0.324 120.360 120.500 0.307 0.000 2.092 23 R HA -0.177 4.168 4.340 0.010 0.000 0.231 23 R C 1.810 178.217 176.300 0.180 0.000 1.119 23 R CA 1.652 57.873 56.100 0.202 0.000 0.970 23 R CB -0.698 29.680 30.300 0.129 0.000 0.864 23 R HN 0.167 nan 8.270 nan 0.000 0.440 24 N N 0.666 119.476 118.700 0.184 0.000 2.171 24 N HA -0.148 4.598 4.740 0.010 0.000 0.184 24 N C 1.618 177.308 175.510 0.299 0.000 1.021 24 N CA 0.718 53.898 53.050 0.218 0.000 0.854 24 N CB -0.039 38.565 38.487 0.196 0.000 0.994 24 N HN 0.048 nan 8.380 nan 0.000 0.426 25 L N 0.520 121.902 121.223 0.264 0.000 2.017 25 L HA 0.025 4.370 4.340 0.010 0.000 0.208 25 L C 1.907 178.774 176.870 -0.006 0.000 1.073 25 L CA 1.498 56.337 54.840 -0.002 0.000 0.745 25 L CB -0.693 41.319 42.059 -0.080 0.000 0.894 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 L N -0.722 120.589 121.223 0.147 0.000 2.083 26 L HA -0.170 4.176 4.340 0.010 0.000 0.209 26 L C 2.654 179.553 176.870 0.047 0.000 1.083 26 L CA 1.123 56.024 54.840 0.102 0.000 0.752 26 L CB -0.926 41.227 42.059 0.157 0.000 0.899 26 L HN 0.377 nan 8.230 nan 0.000 0.433 27 A N 0.067 122.936 122.820 0.082 0.000 1.902 27 A HA -0.160 4.165 4.320 0.010 0.000 0.217 27 A C 2.544 180.164 177.584 0.060 0.000 1.181 27 A CA 1.690 53.769 52.037 0.069 0.000 0.623 27 A CB -0.703 18.352 19.000 0.091 0.000 0.818 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 A N -0.157 122.716 122.820 0.088 0.000 1.933 28 A HA 0.158 4.484 4.320 0.010 0.000 0.218 28 A C 2.489 180.058 177.584 -0.026 0.000 1.175 28 A CA 2.085 54.171 52.037 0.080 0.000 0.628 28 A CB -0.961 18.156 19.000 0.194 0.000 0.814 28 A HN 1.019 nan 8.150 nan 0.000 0.444 29 A N -0.191 122.564 122.820 -0.109 0.000 1.877 29 A HA -0.151 4.175 4.320 0.010 0.000 0.216 29 A C 2.131 179.642 177.584 -0.122 0.000 1.186 29 A CA 1.719 53.642 52.037 -0.191 0.000 0.620 29 A CB -0.458 18.365 19.000 -0.296 0.000 0.822 29 A HN 0.481 nan 8.150 nan 0.000 0.443 30 K N -0.215 120.143 120.400 -0.071 0.000 2.044 30 K HA -0.165 4.161 4.320 0.010 0.000 0.210 30 K C 2.243 178.833 176.600 -0.018 0.000 1.049 30 K CA 1.791 58.054 56.287 -0.039 0.000 0.927 30 K CB -0.233 32.259 32.500 -0.014 0.000 0.713 30 K HN 0.332 nan 8.250 nan 0.000 0.443 31 K N 0.819 121.219 120.400 0.000 0.000 2.147 31 K HA -0.043 4.283 4.320 0.010 0.000 0.205 31 K C 1.539 178.148 176.600 0.015 0.000 1.049 31 K CA 0.961 57.257 56.287 0.016 0.000 0.936 31 K CB -0.486 32.034 32.500 0.035 0.000 0.722 31 K HN 0.350 nan 8.250 nan 0.000 0.446 32 N N -0.396 118.308 118.700 0.006 0.000 2.461 32 N HA 0.002 4.748 4.740 0.010 0.000 0.188 32 N C 0.975 176.491 175.510 0.010 0.000 1.134 32 N CA 0.828 53.887 53.050 0.016 0.000 0.878 32 N CB 0.667 39.167 38.487 0.022 0.000 0.972 32 N HN 0.527 nan 8.380 nan 0.000 0.456 33 G N 0.544 109.341 108.800 -0.004 0.000 2.143 33 G HA2 -0.258 3.708 3.960 0.010 0.000 0.249 33 G HA3 -0.258 3.708 3.960 0.010 0.000 0.249 33 G C 0.098 174.990 174.900 -0.014 0.000 0.981 33 G CA -0.073 45.026 45.100 -0.001 0.000 0.665 33 G HN 0.171 nan 8.290 nan 0.000 0.528 34 V N 1.191 121.067 119.914 -0.062 0.000 2.508 34 V HA 0.559 4.684 4.120 0.010 0.000 0.281 34 V C 1.436 177.471 176.094 -0.098 0.000 1.041 34 V CA 0.301 62.529 62.300 -0.119 0.000 1.016 34 V CB 1.231 32.834 31.823 -0.367 0.000 0.984 34 V HN 0.706 nan 8.190 nan 0.000 0.478 35 G N 3.615 112.385 108.800 -0.050 0.000 2.432 35 G HA2 0.525 4.491 3.960 0.010 0.000 0.257 35 G HA3 0.525 4.491 3.960 0.010 0.000 0.257 35 G C 0.021 174.892 174.900 -0.049 0.000 1.238 35 G CA -0.043 45.037 45.100 -0.033 0.000 0.838 35 G HN 0.838 nan 8.290 nan 0.000 0.547 36 T N -1.377 113.154 114.554 -0.038 0.000 2.848 36 T HA 0.631 4.987 4.350 0.010 0.000 0.285 36 T C -0.736 173.954 174.700 -0.017 0.000 0.995 36 T CA -0.749 61.329 62.100 -0.037 0.000 0.970 36 T CB 1.862 70.702 68.868 -0.046 0.000 0.976 36 T HN 0.453 nan 8.240 nan 0.000 0.441 37 V N 3.925 123.835 119.914 -0.007 0.000 2.709 37 V HA 0.491 4.616 4.120 0.010 0.000 0.308 37 V C -0.270 175.818 176.094 -0.010 0.000 1.062 37 V CA -1.034 61.264 62.300 -0.003 0.000 0.901 37 V CB 1.977 33.810 31.823 0.017 0.000 1.003 37 V HN 0.937 nan 8.190 nan 0.000 0.425 38 I N 4.970 125.528 120.570 -0.021 0.000 2.325 38 I HA 0.356 4.531 4.170 0.010 0.000 0.291 38 I C -0.722 175.389 176.117 -0.010 0.000 1.019 38 I CA -0.384 60.901 61.300 -0.025 0.000 1.302 38 I CB 1.381 39.365 38.000 -0.027 0.000 1.401 38 I HN 0.380 nan 8.210 nan 0.000 0.485 39 L N 7.288 128.516 121.223 0.008 0.000 2.318 39 L HA 0.475 4.821 4.340 0.010 0.000 0.277 39 L C -0.418 176.459 176.870 0.011 0.000 1.008 39 L CA 0.279 55.126 54.840 0.013 0.000 0.846 39 L CB 1.398 43.487 42.059 0.050 0.000 1.220 39 L HN 0.521 nan 8.230 nan 0.000 0.423 40 S N 3.822 119.518 115.700 -0.007 0.000 2.500 40 S HA 0.576 5.052 4.470 0.010 0.000 0.301 40 S C -0.683 173.908 174.600 -0.014 0.000 1.092 40 S CA -0.748 57.454 58.200 0.004 0.000 1.030 40 S CB 0.887 64.092 63.200 0.009 0.000 1.031 40 S HN 0.638 nan 8.310 nan 0.000 0.483 41 N N 4.077 122.775 118.700 -0.004 0.000 2.439 41 N HA 0.361 5.107 4.740 0.010 0.000 0.243 41 N C -1.158 174.349 175.510 -0.005 0.000 1.088 41 N CA 0.122 53.164 53.050 -0.014 0.000 0.940 41 N CB 0.519 39.002 38.487 -0.008 0.000 1.180 41 N HN 0.688 nan 8.380 nan 0.000 0.505 42 D N 1.712 122.101 120.400 -0.017 0.000 2.803 42 D HA 0.184 4.829 4.640 0.010 0.000 0.218 42 D C -2.254 174.030 176.300 -0.028 0.000 1.245 42 D CA -1.418 52.571 54.000 -0.018 0.000 0.821 42 D CB 2.530 43.312 40.800 -0.030 0.000 1.626 42 D HN 0.014 nan 8.370 nan 0.000 0.487 43 P HA 0.077 nan 4.420 nan 0.000 0.222 43 P C 0.813 178.093 177.300 -0.033 0.000 1.147 43 P CA 1.409 64.494 63.100 -0.026 0.000 0.790 43 P CB 0.121 31.809 31.700 -0.020 0.000 0.780 44 G N -1.263 107.511 108.800 -0.043 0.000 2.593 44 G HA2 0.157 4.123 3.960 0.010 0.000 0.237 44 G HA3 0.157 4.123 3.960 0.010 0.000 0.237 44 G C 0.405 175.277 174.900 -0.047 0.000 1.312 44 G CA -0.160 44.909 45.100 -0.052 0.000 0.896 44 G HN 0.639 nan 8.290 nan 0.000 0.574 45 G N -2.023 106.750 108.800 -0.045 0.000 2.601 45 G HA2 0.092 4.057 3.960 0.010 0.000 0.252 45 G HA3 0.092 4.057 3.960 0.010 0.000 0.252 45 G C 1.114 175.988 174.900 -0.043 0.000 1.294 45 G CA 1.081 46.158 45.100 -0.039 0.000 0.912 45 G HN 2.274 nan 8.290 nan 0.000 0.574 46 L N 1.436 122.638 121.223 -0.035 0.000 2.079 46 L HA 0.160 4.506 4.340 0.010 0.000 0.210 46 L C 2.980 179.826 176.870 -0.039 0.000 1.081 46 L CA 3.422 58.241 54.840 -0.034 0.000 0.752 46 L CB -1.062 40.981 42.059 -0.026 0.000 0.896 46 L HN 1.237 nan 8.230 nan 0.000 0.433 47 G N -1.324 107.453 108.800 -0.037 0.000 2.470 47 G HA2 -0.143 3.823 3.960 0.010 0.000 0.220 47 G HA3 -0.143 3.823 3.960 0.010 0.000 0.220 47 G C 1.293 176.158 174.900 -0.058 0.000 1.121 47 G CA 0.537 45.614 45.100 -0.038 0.000 0.766 47 G HN 0.609 nan 8.290 nan 0.000 0.553 48 A N 0.286 123.060 122.820 -0.076 0.000 2.337 48 A HA 0.696 5.022 4.320 0.010 0.000 0.227 48 A C 2.349 179.850 177.584 -0.138 0.000 1.259 48 A CA 1.081 53.044 52.037 -0.123 0.000 0.870 48 A CB -0.191 18.734 19.000 -0.125 0.000 0.927 48 A HN 0.491 nan 8.150 nan 0.000 0.497 49 A N 1.575 124.338 122.820 -0.096 0.000 1.948 49 A HA -0.087 4.239 4.320 0.010 0.000 0.220 49 A C 0.128 177.650 177.584 -0.103 0.000 1.177 49 A CA 1.988 53.974 52.037 -0.085 0.000 0.636 49 A CB -1.451 17.517 19.000 -0.054 0.000 0.815 49 A HN 0.451 nan 8.150 nan 0.000 0.449 50 P HA -0.137 nan 4.420 nan 0.000 0.216 50 P C 1.301 178.472 177.300 -0.214 0.000 1.150 50 P CA 1.003 64.034 63.100 -0.115 0.000 0.837 50 P CB -0.112 31.543 31.700 -0.076 0.000 0.786 51 I N -1.150 119.189 120.570 -0.385 0.000 2.233 51 I HA -0.145 4.030 4.170 0.010 0.000 0.243 51 I C 2.669 178.633 176.117 -0.256 0.000 1.093 51 I CA 1.043 62.021 61.300 -0.537 0.000 1.380 51 I CB -0.504 37.079 38.000 -0.695 0.000 1.067 51 I HN -0.183 nan 8.210 nan 0.000 0.413 52 R N 1.341 121.729 120.500 -0.186 0.000 2.127 52 R HA -0.205 4.141 4.340 0.010 0.000 0.238 52 R C 2.434 178.686 176.300 -0.081 0.000 1.134 52 R CA 1.865 57.897 56.100 -0.114 0.000 0.975 52 R CB -0.271 29.974 30.300 -0.092 0.000 0.865 52 R HN 0.460 nan 8.270 nan 0.000 0.447 53 E N 0.940 121.094 120.200 -0.077 0.000 2.171 53 E HA -0.180 4.176 4.350 0.010 0.000 0.197 53 E C 1.898 178.478 176.600 -0.033 0.000 0.997 53 E CA 1.515 57.887 56.400 -0.046 0.000 0.810 53 E CB -0.752 28.926 29.700 -0.038 0.000 0.738 53 E HN 0.476 nan 8.360 nan 0.000 0.467 54 L N -0.336 120.863 121.223 -0.040 0.000 2.131 54 L HA -0.115 4.231 4.340 0.010 0.000 0.210 54 L C 2.843 179.701 176.870 -0.020 0.000 1.092 54 L CA 1.885 56.714 54.840 -0.018 0.000 0.759 54 L CB -0.178 41.876 42.059 -0.010 0.000 0.903 54 L HN 0.510 nan 8.230 nan 0.000 0.435 55 E N 0.009 120.189 120.200 -0.033 0.000 2.033 55 E HA -0.161 4.194 4.350 0.010 0.000 0.189 55 E C 2.002 178.590 176.600 -0.020 0.000 0.979 55 E CA 1.567 57.952 56.400 -0.027 0.000 0.802 55 E CB 0.099 29.779 29.700 -0.033 0.000 0.763 55 E HN 0.325 nan 8.360 nan 0.000 0.449 56 T N 1.587 116.127 114.554 -0.024 0.000 2.665 56 T HA -0.152 4.204 4.350 0.010 0.000 0.268 56 T C 1.406 176.100 174.700 -0.011 0.000 1.035 56 T CA 1.597 63.687 62.100 -0.018 0.000 1.151 56 T CB -0.335 68.520 68.868 -0.021 0.000 0.862 56 T HN 0.156 nan 8.240 nan 0.000 0.438 57 N N 0.438 119.133 118.700 -0.008 0.000 2.461 57 N HA 0.181 4.927 4.740 0.010 0.000 0.188 57 N C 1.401 176.912 175.510 0.003 0.000 1.134 57 N CA 0.737 53.786 53.050 -0.001 0.000 0.878 57 N CB -0.004 38.485 38.487 0.002 0.000 0.972 57 N HN 0.598 nan 8.380 nan 0.000 0.456 58 G N -0.461 108.339 108.800 -0.000 0.000 2.159 58 G HA2 -0.297 3.669 3.960 0.010 0.000 0.256 58 G HA3 -0.297 3.669 3.960 0.010 0.000 0.256 58 G C 1.002 175.906 174.900 0.007 0.000 0.977 58 G CA 0.506 45.608 45.100 0.002 0.000 0.652 58 G HN 0.229 nan 8.290 nan 0.000 0.531 59 V N -0.231 119.690 119.914 0.010 0.000 2.358 59 V HA 0.099 4.225 4.120 0.010 0.000 0.246 59 V C 1.834 177.936 176.094 0.013 0.000 1.047 59 V CA 2.103 64.416 62.300 0.021 0.000 1.035 59 V CB -0.242 31.597 31.823 0.028 0.000 0.658 59 V HN 1.241 nan 8.190 nan 0.000 0.452 60 V N -3.730 116.184 119.914 -0.001 0.000 3.074 60 V HA 0.545 4.671 4.120 0.010 0.000 0.314 60 V C 0.611 176.697 176.094 -0.012 0.000 1.117 60 V CA -0.690 61.604 62.300 -0.010 0.000 1.014 60 V CB 1.779 33.590 31.823 -0.020 0.000 1.057 60 V HN 0.060 nan 8.190 nan 0.000 0.438 61 D N 0.460 120.852 120.400 -0.014 0.000 2.123 61 D HA 0.083 4.729 4.640 0.010 0.000 0.200 61 D C 0.328 176.620 176.300 -0.013 0.000 0.976 61 D CA 1.457 55.449 54.000 -0.012 0.000 0.831 61 D CB 0.249 41.042 40.800 -0.010 0.000 0.974 61 D HN 0.513 nan 8.370 nan 0.000 0.469 62 K N 0.011 120.401 120.400 -0.015 0.000 2.532 62 K HA 0.467 4.793 4.320 0.010 0.000 0.265 62 K C -1.124 175.461 176.600 -0.025 0.000 0.948 62 K CA -0.699 55.577 56.287 -0.018 0.000 0.842 62 K CB 3.203 35.696 32.500 -0.011 0.000 1.392 62 K HN -0.266 nan 8.250 nan 0.000 0.436 63 V N 3.065 122.958 119.914 -0.034 0.000 2.487 63 V HA 0.496 4.622 4.120 0.010 0.000 0.298 63 V C -0.545 175.523 176.094 -0.043 0.000 1.028 63 V CA -0.822 61.450 62.300 -0.047 0.000 0.860 63 V CB 1.631 33.411 31.823 -0.071 0.000 0.991 63 V HN 0.502 nan 8.190 nan 0.000 0.427 64 L N 6.236 127.436 121.223 -0.039 0.000 2.356 64 L HA 0.648 4.994 4.340 0.010 0.000 0.277 64 L C -1.018 175.825 176.870 -0.046 0.000 0.996 64 L CA -0.500 54.317 54.840 -0.037 0.000 0.822 64 L CB 1.957 44.000 42.059 -0.026 0.000 1.256 64 L HN 0.424 nan 8.230 nan 0.000 0.413 65 L N 1.957 123.150 121.223 -0.050 0.000 2.356 65 L HA 0.323 4.668 4.340 0.010 0.000 0.277 65 L C 1.233 178.074 176.870 -0.048 0.000 0.996 65 L CA -0.373 54.435 54.840 -0.053 0.000 0.822 65 L CB 2.145 44.167 42.059 -0.061 0.000 1.256 65 L HN 0.761 nan 8.230 nan 0.000 0.413 66 S N 1.481 117.151 115.700 -0.049 0.000 2.387 66 S HA -0.189 4.286 4.470 0.010 0.000 0.230 66 S C 1.798 176.372 174.600 -0.043 0.000 1.035 66 S CA 1.396 59.565 58.200 -0.052 0.000 1.014 66 S CB -0.635 62.533 63.200 -0.053 0.000 0.836 66 S HN 0.891 nan 8.310 nan 0.000 0.466 67 G N 0.982 109.760 108.800 -0.038 0.000 2.498 67 G HA2 -0.057 3.908 3.960 0.010 0.000 0.219 67 G HA3 -0.057 3.908 3.960 0.010 0.000 0.219 67 G C 1.325 176.206 174.900 -0.032 0.000 1.119 67 G CA 0.701 45.781 45.100 -0.032 0.000 0.766 67 G HN 0.706 nan 8.290 nan 0.000 0.552 68 E N -0.570 119.609 120.200 -0.035 0.000 2.251 68 E HA 0.203 4.559 4.350 0.010 0.000 0.194 68 E C 2.345 178.926 176.600 -0.032 0.000 0.964 68 E CA -0.220 56.160 56.400 -0.033 0.000 0.868 68 E CB 0.085 29.764 29.700 -0.036 0.000 0.828 68 E HN 0.327 nan 8.360 nan 0.000 0.481 69 L N -0.162 121.039 121.223 -0.036 0.000 2.179 69 L HA 0.065 4.411 4.340 0.010 0.000 0.208 69 L C 1.685 178.534 176.870 -0.035 0.000 1.096 69 L CA 0.908 55.726 54.840 -0.037 0.000 0.779 69 L CB -0.200 41.832 42.059 -0.046 0.000 0.922 69 L HN 0.375 nan 8.230 nan 0.000 0.443 70 G N 0.351 109.130 108.800 -0.036 0.000 2.179 70 G HA2 -0.248 3.717 3.960 0.010 0.000 0.260 70 G HA3 -0.248 3.717 3.960 0.010 0.000 0.260 70 G C 0.208 175.084 174.900 -0.040 0.000 0.977 70 G CA 0.267 45.347 45.100 -0.033 0.000 0.641 70 G HN 0.344 nan 8.290 nan 0.000 0.533 71 V N -2.711 117.171 119.914 -0.053 0.000 3.078 71 V HA 0.975 5.100 4.120 0.010 0.000 0.311 71 V C -0.528 175.511 176.094 -0.090 0.000 1.138 71 V CA -0.467 61.791 62.300 -0.069 0.000 1.007 71 V CB 2.041 33.818 31.823 -0.077 0.000 1.045 71 V HN 0.905 nan 8.190 nan 0.000 0.432 72 E N 0.952 121.087 120.200 -0.108 0.000 2.393 72 E HA 0.555 4.911 4.350 0.010 0.000 0.273 72 E C -1.316 175.168 176.600 -0.194 0.000 0.918 72 E CA -1.218 55.108 56.400 -0.123 0.000 0.773 72 E CB 2.573 32.228 29.700 -0.075 0.000 1.275 72 E HN 0.656 nan 8.360 nan 0.000 0.451 73 K N 1.376 121.639 120.400 -0.228 0.000 2.414 73 K HA 0.101 4.427 4.320 0.010 0.000 0.272 73 K C -1.757 174.782 176.600 -0.102 0.000 0.993 73 K CA -1.170 54.946 56.287 -0.286 0.000 0.964 73 K CB 0.429 32.836 32.500 -0.155 0.000 0.925 73 K HN 0.411 nan 8.250 nan 0.000 0.487 74 P HA 0.079 nan 4.420 nan 0.000 0.243 74 P C -1.005 176.283 177.300 -0.020 0.000 1.672 74 P CA -0.033 63.085 63.100 0.029 0.000 1.000 74 P CB 0.181 31.979 31.700 0.164 0.000 1.562 75 E N 0.837 120.940 120.200 -0.160 0.000 2.384 75 E HA -0.040 4.316 4.350 0.010 0.000 0.266 75 E C 1.121 177.641 176.600 -0.133 0.000 1.012 75 E CA -0.056 56.282 56.400 -0.104 0.000 0.901 75 E CB 0.986 30.622 29.700 -0.107 0.000 0.967 75 E HN 0.259 nan 8.360 nan 0.000 0.435 76 E N 3.320 123.545 120.200 0.042 0.000 2.097 76 E HA -0.297 4.059 4.350 0.010 0.000 0.196 76 E C 1.815 178.444 176.600 0.048 0.000 1.000 76 E CA 1.430 57.916 56.400 0.142 0.000 0.804 76 E CB -0.015 29.756 29.700 0.118 0.000 0.740 76 E HN 0.661 nan 8.360 nan 0.000 0.454 77 A N 0.995 123.803 122.820 -0.019 0.000 1.986 77 A HA -0.186 4.140 4.320 0.010 0.000 0.220 77 A C 2.363 179.899 177.584 -0.080 0.000 1.171 77 A CA 1.990 54.007 52.037 -0.034 0.000 0.640 77 A CB -0.784 18.194 19.000 -0.037 0.000 0.811 77 A HN 0.463 nan 8.150 nan 0.000 0.451 78 A N -0.894 121.806 122.820 -0.201 0.000 1.873 78 A HA 0.098 4.424 4.320 0.010 0.000 0.215 78 A C 1.878 179.328 177.584 -0.223 0.000 1.186 78 A CA 1.475 53.346 52.037 -0.277 0.000 0.616 78 A CB -0.730 17.993 19.000 -0.461 0.000 0.823 78 A HN 0.446 nan 8.150 nan 0.000 0.442 79 F N -0.045 119.911 119.950 0.009 0.000 2.171 79 F HA -0.152 4.380 4.527 0.009 0.000 0.300 79 F C 2.520 178.327 175.800 0.012 0.000 1.090 79 F CA 1.525 59.532 58.000 0.013 0.000 1.293 79 F CB -0.984 38.026 39.000 0.016 0.000 1.013 79 F HN 0.276 nan 8.300 nan 0.000 0.486 80 Q N 0.757 120.652 119.800 0.158 0.000 2.124 80 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 80 Q C 2.209 178.244 176.000 0.058 0.000 0.977 80 Q CA 1.880 57.739 55.803 0.093 0.000 0.850 80 Q CB -0.555 28.220 28.738 0.062 0.000 0.901 80 Q HN 0.320 nan 8.270 nan 0.000 0.429 81 A N 0.055 122.894 122.820 0.031 0.000 1.898 81 A HA -0.012 4.314 4.320 0.010 0.000 0.216 81 A C 2.265 179.865 177.584 0.027 0.000 1.181 81 A CA 1.740 53.785 52.037 0.014 0.000 0.620 81 A CB -1.092 17.900 19.000 -0.013 0.000 0.819 81 A HN 0.507 nan 8.150 nan 0.000 0.442 82 A N -0.091 122.758 122.820 0.049 0.000 1.898 82 A HA 0.187 4.513 4.320 0.010 0.000 0.216 82 A C 2.515 180.136 177.584 0.062 0.000 1.181 82 A CA 2.044 54.118 52.037 0.061 0.000 0.620 82 A CB -1.035 18.027 19.000 0.104 0.000 0.819 82 A HN 1.005 nan 8.150 nan 0.000 0.442 83 A N 0.237 123.104 122.820 0.078 0.000 1.858 83 A HA -0.199 4.127 4.320 0.010 0.000 0.216 83 A C 1.765 179.376 177.584 0.045 0.000 1.190 83 A CA 1.944 54.020 52.037 0.065 0.000 0.617 83 A CB -0.741 18.302 19.000 0.071 0.000 0.827 83 A HN 0.445 nan 8.150 nan 0.000 0.443 84 D N 0.209 120.632 120.400 0.039 0.000 2.158 84 D HA -0.127 4.519 4.640 0.010 0.000 0.197 84 D C 2.125 178.437 176.300 0.020 0.000 0.995 84 D CA 1.610 55.625 54.000 0.026 0.000 0.846 84 D CB -0.483 40.329 40.800 0.021 0.000 0.941 84 D HN 0.450 nan 8.370 nan 0.000 0.456 85 A N 0.767 123.599 122.820 0.020 0.000 2.019 85 A HA -0.113 4.213 4.320 0.010 0.000 0.219 85 A C 2.064 179.655 177.584 0.012 0.000 1.164 85 A CA 1.154 53.199 52.037 0.012 0.000 0.644 85 A CB -0.650 18.356 19.000 0.009 0.000 0.805 85 A HN 0.480 nan 8.150 nan 0.000 0.449 86 I N -5.952 114.630 120.570 0.019 0.000 3.927 86 I HA 0.259 4.434 4.170 0.010 0.000 0.332 86 I C -0.819 175.310 176.117 0.020 0.000 1.485 86 I CA -0.152 61.158 61.300 0.017 0.000 1.131 86 I CB 0.141 38.153 38.000 0.019 0.000 1.092 86 I HN -0.037 nan 8.210 nan 0.000 0.410 87 D N 2.161 122.573 120.400 0.020 0.000 2.723 87 D HA -0.136 4.510 4.640 0.010 0.000 0.236 87 D C -0.374 175.940 176.300 0.024 0.000 1.138 87 D CA 0.856 54.868 54.000 0.020 0.000 0.676 87 D CB -1.142 39.667 40.800 0.015 0.000 1.069 87 D HN 0.465 nan 8.370 nan 0.000 0.430 88 L N -0.418 120.823 121.223 0.030 0.000 2.333 88 L HA 0.545 4.891 4.340 0.010 0.000 0.263 88 L C -1.826 175.064 176.870 0.034 0.000 1.014 88 L CA -1.816 53.044 54.840 0.034 0.000 0.820 88 L CB 2.074 44.159 42.059 0.043 0.000 1.352 88 L HN -0.248 nan 8.230 nan 0.000 0.421 92 D N 1.319 121.726 120.400 0.011 0.000 2.328 92 D HA 0.238 4.884 4.640 0.010 0.000 0.221 92 D C -0.206 176.122 176.300 0.047 0.000 1.072 92 D CA 0.260 54.274 54.000 0.022 0.000 0.850 92 D CB 0.488 41.309 40.800 0.035 0.000 0.922 92 D HN 0.201 nan 8.370 nan 0.000 0.516 93 C N 0.412 119.735 119.300 0.039 0.000 2.435 93 C HA 0.594 5.060 4.460 0.010 0.000 0.333 93 C C 0.367 175.381 174.990 0.040 0.000 1.202 93 C CA -0.912 58.151 59.018 0.073 0.000 1.830 93 C CB 2.123 29.904 27.740 0.068 0.000 2.326 93 C HN -0.082 nan 8.230 nan 0.000 0.507 94 V N 3.343 123.321 119.914 0.108 0.000 2.427 94 V HA 0.463 4.589 4.120 0.010 0.000 0.286 94 V C -0.263 175.885 176.094 0.090 0.000 1.034 94 V CA -0.396 61.952 62.300 0.079 0.000 0.893 94 V CB 1.407 33.316 31.823 0.143 0.000 0.982 94 V HN 0.682 nan 8.190 nan 0.000 0.452 95 L N 6.350 127.589 121.223 0.027 0.000 2.296 95 L HA 0.692 5.038 4.340 0.010 0.000 0.286 95 L C -0.518 176.403 176.870 0.085 0.000 1.023 95 L CA 0.127 54.991 54.840 0.040 0.000 0.812 95 L CB 1.692 43.714 42.059 -0.061 0.000 1.223 95 L HN 0.446 nan 8.230 nan 0.000 0.421 96 V N 4.927 124.911 119.914 0.116 0.000 2.384 96 V HA 0.602 4.728 4.120 0.010 0.000 0.287 96 V C -0.646 175.509 176.094 0.102 0.000 1.020 96 V CA -0.507 61.880 62.300 0.146 0.000 0.850 96 V CB 1.320 33.276 31.823 0.221 0.000 0.987 96 V HN 0.810 nan 8.190 nan 0.000 0.436 97 D N 2.652 123.141 120.400 0.149 0.000 2.736 97 D HA 0.164 4.810 4.640 0.010 0.000 0.223 97 D C -0.331 176.095 176.300 0.211 0.000 1.231 97 D CA -0.297 53.785 54.000 0.137 0.000 0.818 97 D CB 2.812 43.710 40.800 0.162 0.000 1.587 97 D HN 0.648 nan 8.370 nan 0.000 0.463 98 D N 0.358 120.859 120.400 0.169 0.000 2.340 98 D HA -0.011 4.634 4.640 0.010 0.000 0.220 98 D C -0.282 176.204 176.300 0.310 0.000 1.039 98 D CA -0.044 54.067 54.000 0.184 0.000 0.866 98 D CB 0.223 41.115 40.800 0.155 0.000 0.913 98 D HN -0.019 nan 8.370 nan 0.000 0.523 99 S N 0.501 116.372 115.700 0.285 0.000 2.422 99 S HA 0.329 4.805 4.470 0.010 0.000 0.308 99 S C 1.544 176.278 174.600 0.224 0.000 1.097 99 S CA -0.730 57.617 58.200 0.246 0.000 1.099 99 S CB 1.510 64.802 63.200 0.153 0.000 0.976 99 S HN 0.084 nan 8.310 nan 0.000 0.471 100 I N 2.599 123.237 120.570 0.112 0.000 2.151 100 I HA -0.264 3.912 4.170 0.010 0.000 0.243 100 I C 1.989 178.093 176.117 -0.022 0.000 1.080 100 I CA 1.519 62.745 61.300 -0.124 0.000 1.339 100 I CB -0.249 37.590 38.000 -0.268 0.000 1.039 100 I HN 0.653 nan 8.210 nan 0.000 0.409 101 L N 0.322 121.559 121.223 0.023 0.000 2.083 101 L HA -0.235 4.111 4.340 0.010 0.000 0.209 101 L C 2.273 179.200 176.870 0.094 0.000 1.083 101 L CA 1.290 56.156 54.840 0.044 0.000 0.752 101 L CB -0.740 41.347 42.059 0.047 0.000 0.899 101 L HN 0.354 nan 8.230 nan 0.000 0.433 102 N N -0.398 118.383 118.700 0.135 0.000 2.142 102 N HA -0.118 4.627 4.740 0.010 0.000 0.186 102 N C 1.875 177.491 175.510 0.177 0.000 1.023 102 N CA 1.054 54.241 53.050 0.228 0.000 0.852 102 N CB -0.406 38.224 38.487 0.239 0.000 0.998 102 N HN 0.089 nan 8.380 nan 0.000 0.424 103 V N 1.255 121.233 119.914 0.107 0.000 2.358 103 V HA -0.172 3.954 4.120 0.010 0.000 0.246 103 V C 2.495 178.575 176.094 -0.024 0.000 1.047 103 V CA 1.388 63.710 62.300 0.036 0.000 1.035 103 V CB -0.399 31.474 31.823 0.083 0.000 0.658 103 V HN 0.180 nan 8.190 nan 0.000 0.452 104 R N 1.362 121.857 120.500 -0.008 0.000 2.081 104 R HA -0.069 4.276 4.340 0.010 0.000 0.235 104 R C 2.242 178.537 176.300 -0.008 0.000 1.131 104 R CA 1.864 57.952 56.100 -0.020 0.000 0.960 104 R CB -1.403 28.887 30.300 -0.017 0.000 0.856 104 R HN 0.433 nan 8.270 nan 0.000 0.436 105 G N -0.312 108.518 108.800 0.050 0.000 2.469 105 G HA2 -0.280 3.686 3.960 0.010 0.000 0.219 105 G HA3 -0.280 3.686 3.960 0.010 0.000 0.219 105 G C 1.554 176.446 174.900 -0.013 0.000 1.150 105 G CA 1.054 46.227 45.100 0.122 0.000 0.763 105 G HN 0.511 nan 8.290 nan 0.000 0.561 106 A N 0.017 122.648 122.820 -0.315 0.000 1.873 106 A HA 0.111 4.436 4.320 0.010 0.000 0.215 106 A C 2.615 180.007 177.584 -0.320 0.000 1.186 106 A CA 1.775 53.372 52.037 -0.734 0.000 0.616 106 A CB -0.655 17.831 19.000 -0.857 0.000 0.823 106 A HN 0.261 nan 8.150 nan 0.000 0.442 107 V N 0.354 120.158 119.914 -0.183 0.000 2.332 107 V HA -0.292 3.833 4.120 0.010 0.000 0.248 107 V C 2.384 178.435 176.094 -0.071 0.000 1.055 107 V CA 2.353 64.589 62.300 -0.106 0.000 1.038 107 V CB -0.915 30.865 31.823 -0.072 0.000 0.651 107 V HN 0.647 nan 8.190 nan 0.000 0.450 108 E N 0.295 120.465 120.200 -0.050 0.000 2.153 108 E HA -0.168 4.188 4.350 0.010 0.000 0.194 108 E C 2.144 178.740 176.600 -0.007 0.000 0.988 108 E CA 1.244 57.634 56.400 -0.016 0.000 0.811 108 E CB -0.292 29.413 29.700 0.008 0.000 0.746 108 E HN 0.614 nan 8.360 nan 0.000 0.466 109 A N 0.033 122.844 122.820 -0.015 0.000 2.206 109 A HA 0.199 4.525 4.320 0.010 0.000 0.211 109 A C 1.779 179.353 177.584 -0.017 0.000 1.158 109 A CA 0.981 53.025 52.037 0.011 0.000 0.761 109 A CB -0.141 18.898 19.000 0.065 0.000 0.801 109 A HN 0.360 nan 8.150 nan 0.000 0.473 110 G N -2.229 106.543 108.800 -0.047 0.000 2.179 110 G HA2 -0.150 3.816 3.960 0.010 0.000 0.220 110 G HA3 -0.150 3.816 3.960 0.010 0.000 0.220 110 G C -0.021 174.843 174.900 -0.060 0.000 0.990 110 G CA 0.102 45.177 45.100 -0.042 0.000 0.646 110 G HN 0.324 nan 8.290 nan 0.000 0.517 111 L N 0.628 121.789 121.223 -0.103 0.000 2.475 111 L HA 0.604 4.950 4.340 0.010 0.000 0.253 111 L C 1.175 177.984 176.870 -0.102 0.000 1.198 111 L CA -0.551 54.223 54.840 -0.111 0.000 0.814 111 L CB 0.939 42.883 42.059 -0.192 0.000 1.134 111 L HN -0.029 nan 8.230 nan 0.000 0.478 112 V N 0.698 120.561 119.914 -0.085 0.000 2.498 112 V HA 0.529 4.654 4.120 0.010 0.000 0.279 112 V C 0.634 176.686 176.094 -0.070 0.000 1.048 112 V CA -0.378 61.875 62.300 -0.079 0.000 0.967 112 V CB 0.847 32.615 31.823 -0.092 0.000 0.988 112 V HN 0.823 nan 8.190 nan 0.000 0.473 113 G N 3.538 112.303 108.800 -0.057 0.000 2.379 113 G HA2 0.601 4.567 3.960 0.010 0.000 0.327 113 G HA3 0.601 4.567 3.960 0.010 0.000 0.327 113 G C -1.166 173.746 174.900 0.020 0.000 1.145 113 G CA -0.400 44.683 45.100 -0.029 0.000 0.905 113 G HN 0.559 nan 8.290 nan 0.000 0.466 114 V N 2.721 122.677 119.914 0.070 0.000 2.482 114 V HA 0.206 4.332 4.120 0.010 0.000 0.295 114 V C -1.109 175.104 176.094 0.198 0.000 1.026 114 V CA -0.962 61.404 62.300 0.111 0.000 0.856 114 V CB 1.340 33.222 31.823 0.100 0.000 1.001 114 V HN 0.727 nan 8.190 nan 0.000 0.424 115 Y N 5.499 125.835 120.300 0.060 0.000 2.393 115 Y HA 0.372 4.926 4.550 0.007 0.000 0.338 115 Y C -0.634 175.340 175.900 0.124 0.000 1.029 115 Y CA -1.002 57.149 58.100 0.086 0.000 1.239 115 Y CB 0.521 39.008 38.460 0.046 0.000 1.170 115 Y HN 0.657 nan 8.280 nan 0.000 0.515 116 Y N 7.360 127.482 120.300 -0.296 0.000 2.518 116 Y HA 0.219 4.774 4.550 0.008 0.000 0.344 116 Y C 0.888 176.479 175.900 -0.514 0.000 0.982 116 Y CA 0.144 58.080 58.100 -0.273 0.000 1.234 116 Y CB 0.663 39.100 38.460 -0.038 0.000 1.114 116 Y HN 0.861 nan 8.280 nan 0.000 0.515 117 Q N 3.320 122.689 119.800 -0.719 0.000 2.471 117 Q HA 0.148 4.494 4.340 0.010 0.000 0.241 117 Q C -0.748 174.981 176.000 -0.451 0.000 0.886 117 Q CA 0.174 55.655 55.803 -0.536 0.000 0.953 117 Q CB 0.648 29.116 28.738 -0.451 0.000 1.108 117 Q HN 0.797 nan 8.270 nan 0.000 0.575 118 Q N -1.798 117.675 119.800 -0.544 0.000 2.345 118 Q HA 0.229 4.575 4.340 0.010 0.000 0.275 118 Q C -0.365 175.351 176.000 -0.472 0.000 1.063 118 Q CA -0.584 54.981 55.803 -0.396 0.000 0.819 118 Q CB 0.610 29.243 28.738 -0.176 0.000 1.356 118 Q HN 0.056 nan 8.270 nan 0.000 0.418 119 F N 2.344 122.050 119.950 -0.407 0.000 2.095 119 F HA -0.234 4.298 4.527 0.009 0.000 0.298 119 F C 1.214 176.902 175.800 -0.187 0.000 1.104 119 F CA 2.260 60.114 58.000 -0.243 0.000 1.232 119 F CB 0.212 39.177 39.000 -0.058 0.000 0.987 119 F HN 0.772 nan 8.300 nan 0.000 0.475 120 D N -0.229 120.199 120.400 0.048 0.000 2.182 120 D HA -0.199 4.447 4.640 0.010 0.000 0.201 120 D C 2.332 178.570 176.300 -0.104 0.000 0.986 120 D CA 1.141 55.150 54.000 0.015 0.000 0.847 120 D CB -0.381 40.438 40.800 0.031 0.000 0.942 120 D HN 0.344 nan 8.370 nan 0.000 0.467 121 R N 0.438 120.848 120.500 -0.151 0.000 2.055 121 R HA 0.023 4.369 4.340 0.010 0.000 0.226 121 R C 2.178 178.369 176.300 -0.182 0.000 1.135 121 R CA 1.183 57.199 56.100 -0.140 0.000 0.959 121 R CB -0.099 30.125 30.300 -0.127 0.000 0.854 121 R HN 0.062 nan 8.270 nan 0.000 0.431 122 A N 0.401 123.058 122.820 -0.271 0.000 1.933 122 A HA -0.120 4.206 4.320 0.010 0.000 0.218 122 A C 2.200 179.595 177.584 -0.315 0.000 1.175 122 A CA 1.465 53.361 52.037 -0.235 0.000 0.628 122 A CB -0.783 18.127 19.000 -0.149 0.000 0.814 122 A HN 0.292 nan 8.150 nan 0.000 0.444 123 V N -0.129 119.458 119.914 -0.545 0.000 2.392 123 V HA -0.213 3.913 4.120 0.010 0.000 0.249 123 V C 2.430 178.391 176.094 -0.223 0.000 1.059 123 V CA 2.328 64.304 62.300 -0.539 0.000 1.051 123 V CB -0.417 31.010 31.823 -0.661 0.000 0.658 123 V HN 0.348 nan 8.190 nan 0.000 0.455 124 V N 0.301 120.125 119.914 -0.149 0.000 2.287 124 V HA -0.301 3.825 4.120 0.010 0.000 0.248 124 V C 2.451 178.506 176.094 -0.065 0.000 1.053 124 V CA 2.626 64.884 62.300 -0.069 0.000 1.027 124 V CB -0.788 31.003 31.823 -0.053 0.000 0.646 124 V HN 0.674 nan 8.190 nan 0.000 0.447 125 E N -0.148 120.004 120.200 -0.079 0.000 2.051 125 E HA -0.198 4.158 4.350 0.010 0.000 0.192 125 E C 2.181 178.744 176.600 -0.062 0.000 0.991 125 E CA 1.609 57.971 56.400 -0.063 0.000 0.799 125 E CB -0.240 29.431 29.700 -0.048 0.000 0.748 125 E HN 0.563 nan 8.360 nan 0.000 0.449 126 I N 0.813 121.348 120.570 -0.059 0.000 2.142 126 I HA -0.247 3.929 4.170 0.010 0.000 0.240 126 I C 2.445 178.595 176.117 0.055 0.000 1.078 126 I CA 0.800 62.116 61.300 0.027 0.000 1.343 126 I CB -0.270 37.721 38.000 -0.016 0.000 1.046 126 I HN -0.035 nan 8.210 nan 0.000 0.405 127 V N 1.146 121.036 119.914 -0.040 0.000 2.392 127 V HA -0.251 3.875 4.120 0.010 0.000 0.249 127 V C 2.538 178.642 176.094 0.016 0.000 1.059 127 V CA 2.257 64.542 62.300 -0.024 0.000 1.051 127 V CB -1.407 30.418 31.823 0.004 0.000 0.658 127 V HN 0.609 nan 8.190 nan 0.000 0.455 128 G N -0.624 108.166 108.800 -0.016 0.000 2.402 128 G HA2 -0.183 3.783 3.960 0.010 0.000 0.216 128 G HA3 -0.183 3.783 3.960 0.010 0.000 0.216 128 G C 1.594 176.444 174.900 -0.084 0.000 1.162 128 G CA 0.739 45.819 45.100 -0.033 0.000 0.777 128 G HN 0.463 nan 8.290 nan 0.000 0.539 129 L N -0.934 120.190 121.223 -0.166 0.000 2.083 129 L HA 0.055 4.401 4.340 0.010 0.000 0.209 129 L C 2.271 178.849 176.870 -0.486 0.000 1.083 129 L CA 0.802 55.421 54.840 -0.368 0.000 0.752 129 L CB -0.190 41.546 42.059 -0.539 0.000 0.899 129 L HN 0.163 nan 8.230 nan 0.000 0.433 130 F N -0.728 119.198 119.950 -0.041 0.000 2.749 130 F HA 0.283 4.816 4.527 0.009 0.000 0.300 130 F C 1.709 177.494 175.800 -0.026 0.000 1.103 130 F CA 0.345 58.323 58.000 -0.037 0.000 1.342 130 F CB -0.185 38.781 39.000 -0.057 0.000 1.098 130 F HN 0.078 nan 8.300 nan 0.000 0.586 131 G N 1.686 110.541 108.800 0.090 0.000 2.246 131 G HA2 -0.294 3.672 3.960 0.010 0.000 0.273 131 G HA3 -0.294 3.672 3.960 0.010 0.000 0.273 131 G C 0.140 175.098 174.900 0.096 0.000 1.055 131 G CA -0.125 45.019 45.100 0.072 0.000 0.851 131 G HN 0.280 nan 8.290 nan 0.000 0.500 132 L N -0.285 121.001 121.223 0.105 0.000 2.436 132 L HA 0.533 4.878 4.340 0.010 0.000 0.265 132 L C 0.773 177.771 176.870 0.215 0.000 1.168 132 L CA -0.333 54.585 54.840 0.130 0.000 0.815 132 L CB 0.999 43.051 42.059 -0.012 0.000 1.109 132 L HN 0.238 nan 8.230 nan 0.000 0.462 133 E N 1.137 121.491 120.200 0.257 0.000 2.191 133 E HA 0.626 4.982 4.350 0.010 0.000 0.278 133 E C -0.038 176.681 176.600 0.199 0.000 0.972 133 E CA 0.102 56.616 56.400 0.191 0.000 0.804 133 E CB 1.459 31.227 29.700 0.112 0.000 1.110 133 E HN 0.965 nan 8.360 nan 0.000 0.394 134 G N 3.058 111.907 108.800 0.082 0.000 2.592 134 G HA2 -0.119 3.847 3.960 0.010 0.000 0.684 134 G HA3 -0.119 3.847 3.960 0.010 0.000 0.684 134 G C -0.832 173.994 174.900 -0.123 0.000 1.291 134 G CA -0.330 44.709 45.100 -0.102 0.000 0.891 134 G HN 0.714 nan 8.290 nan 0.000 0.544 135 E N -0.326 119.722 120.200 -0.254 0.000 2.156 135 E HA 0.619 4.975 4.350 0.010 0.000 0.279 135 E C -0.550 175.846 176.600 -0.341 0.000 0.965 135 E CA -0.328 55.985 56.400 -0.145 0.000 0.789 135 E CB 1.187 30.838 29.700 -0.081 0.000 1.098 135 E HN 0.316 nan 8.360 nan 0.000 0.397 136 F N 0.000 119.975 119.950 0.041 0.000 2.286 136 F HA 0.000 4.533 4.527 0.010 0.000 0.279 136 F CA 0.000 58.045 58.000 0.075 0.000 1.383 136 F CB 0.000 39.043 39.000 0.072 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574