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 3df3_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.134 175.510 -0.627 0.000 1.280 3 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 3 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 4 Q N -0.095 119.407 119.800 -0.498 0.000 2.221 4 Q HA 0.473 4.813 4.340 0.000 0.000 0.242 4 Q C -1.239 174.435 176.000 -0.543 0.000 0.940 4 Q CA -0.370 55.126 55.803 -0.511 0.000 0.896 4 Q CB 0.878 29.487 28.738 -0.216 0.000 1.226 4 Q HN 0.497 nan 8.270 nan 0.000 0.463 5 Y N 0.535 120.955 120.300 0.201 0.000 2.576 5 Y HA 0.443 4.993 4.550 0.000 0.000 0.346 5 Y C -1.312 174.831 175.900 0.406 0.000 1.018 5 Y CA -1.165 57.080 58.100 0.242 0.000 1.050 5 Y CB 1.613 40.159 38.460 0.143 0.000 1.280 5 Y HN 0.618 nan 8.280 nan 0.000 0.474 6 Y N 0.364 120.856 120.300 0.320 0.000 2.406 6 Y HA 0.782 5.332 4.550 0.000 0.000 0.340 6 Y C -0.662 175.195 175.900 -0.071 0.000 0.975 6 Y CA -1.019 57.091 58.100 0.016 0.000 1.056 6 Y CB 1.958 40.349 38.460 -0.115 0.000 1.210 6 Y HN 0.716 nan 8.280 nan 0.000 0.448 7 G N 3.658 111.852 108.800 -1.011 0.000 2.422 7 G HA2 0.399 4.359 3.960 0.000 0.000 0.317 7 G HA3 0.399 4.359 3.960 0.000 0.000 0.317 7 G C 0.323 174.558 174.900 -1.108 0.000 1.210 7 G CA -0.077 44.516 45.100 -0.844 0.000 0.930 7 G HN 0.877 nan 8.290 nan 0.000 0.468 8 T N 1.231 115.308 114.554 -0.796 0.000 2.577 8 T HA 0.371 4.721 4.350 0.000 0.000 0.241 8 T C 1.515 176.111 174.700 -0.173 0.000 1.163 8 T CA 0.807 62.683 62.100 -0.373 0.000 1.401 8 T CB -0.950 67.872 68.868 -0.076 0.000 0.956 8 T HN 2.165 nan 8.240 nan 0.000 0.397 9 G N 2.276 111.065 108.800 -0.017 0.000 3.138 9 G HA2 0.069 4.029 3.960 0.000 0.000 0.685 9 G HA3 0.069 4.029 3.960 0.000 0.000 0.685 9 G C -0.396 174.560 174.900 0.093 0.000 0.995 9 G CA -0.239 44.958 45.100 0.161 0.000 0.849 9 G HN 1.172 nan 8.290 nan 0.000 0.537 10 R N 0.722 121.264 120.500 0.070 0.000 2.728 10 R HA 0.823 5.163 4.340 0.000 0.000 0.259 10 R C -0.588 175.673 176.300 -0.065 0.000 1.057 10 R CA -0.908 55.194 56.100 0.003 0.000 0.908 10 R CB 1.169 31.481 30.300 0.020 0.000 1.259 10 R HN 1.691 nan 8.270 nan 0.000 0.472 11 R N 0.576 121.049 120.500 -0.044 0.000 2.664 11 R HA 0.355 4.695 4.340 0.000 0.000 0.260 11 R C -1.413 174.872 176.300 -0.025 0.000 1.062 11 R CA -1.290 54.776 56.100 -0.057 0.000 0.902 11 R CB 1.253 31.498 30.300 -0.092 0.000 1.258 11 R HN 0.732 nan 8.270 nan 0.000 0.465 12 K N 2.322 122.709 120.400 -0.022 0.000 3.653 12 K HA -0.240 4.080 4.320 0.000 0.000 0.275 12 K C -0.052 176.549 176.600 0.001 0.000 0.962 12 K CA 1.087 57.368 56.287 -0.010 0.000 0.773 12 K CB -1.518 30.976 32.500 -0.010 0.000 1.463 12 K HN 1.305 nan 8.250 nan 0.000 0.450 13 S N -2.401 113.301 115.700 0.002 0.000 3.319 13 S HA -0.273 4.197 4.470 0.000 0.000 0.319 13 S C 0.020 174.630 174.600 0.017 0.000 1.236 13 S CA 1.384 59.589 58.200 0.009 0.000 0.964 13 S CB -0.980 62.226 63.200 0.011 0.000 1.040 13 S HN 0.634 nan 8.310 nan 0.000 0.620 14 S N 0.871 116.582 115.700 0.017 0.000 2.520 14 S HA 0.735 5.205 4.470 0.000 0.000 0.324 14 S C -0.090 174.525 174.600 0.026 0.000 1.069 14 S CA 0.079 58.298 58.200 0.031 0.000 1.121 14 S CB 1.083 64.309 63.200 0.044 0.000 0.971 14 S HN 1.310 nan 8.310 nan 0.000 0.463 15 A N 3.966 126.801 122.820 0.026 0.000 2.260 15 A HA 0.818 5.138 4.320 0.000 0.000 0.314 15 A C 0.294 177.886 177.584 0.014 0.000 1.257 15 A CA -0.557 51.493 52.037 0.022 0.000 0.871 15 A CB 0.609 19.623 19.000 0.025 0.000 1.166 15 A HN 0.994 nan 8.150 nan 0.000 0.522 16 A N 2.747 125.569 122.820 0.003 0.000 2.279 16 A HA 0.769 5.089 4.320 0.000 0.000 0.303 16 A C 0.338 177.884 177.584 -0.063 0.000 1.108 16 A CA -0.652 51.366 52.037 -0.032 0.000 0.830 16 A CB 0.570 19.549 19.000 -0.035 0.000 1.106 16 A HN 0.707 nan 8.150 nan 0.000 0.493 17 R N 1.575 122.011 120.500 -0.106 0.000 2.674 17 R HA 0.264 4.604 4.340 0.000 0.000 0.270 17 R C -0.905 175.233 176.300 -0.269 0.000 1.492 17 R CA -0.187 55.855 56.100 -0.097 0.000 1.624 17 R CB 0.324 30.598 30.300 -0.044 0.000 1.307 17 R HN 0.511 nan 8.270 nan 0.000 0.683 18 V N 1.025 120.718 119.914 -0.368 0.000 3.096 18 V HA 0.171 4.291 4.120 0.000 0.000 0.306 18 V C 0.198 176.101 176.094 -0.318 0.000 1.088 18 V CA 0.382 62.515 62.300 -0.278 0.000 1.129 18 V CB 0.320 31.998 31.823 -0.242 0.000 1.014 18 V HN 0.240 nan 8.190 nan 0.000 0.486 19 F N 2.387 122.368 119.950 0.051 0.000 3.050 19 F HA 0.496 5.023 4.527 0.000 0.000 0.382 19 F C -0.248 175.624 175.800 0.121 0.000 1.246 19 F CA -1.079 57.015 58.000 0.156 0.000 1.217 19 F CB 0.770 39.929 39.000 0.265 0.000 1.795 19 F HN 0.190 nan 8.300 nan 0.000 0.622 20 I N 3.800 124.557 120.570 0.312 0.000 2.662 20 I HA 0.060 4.230 4.170 0.000 0.000 0.285 20 I C 0.296 176.545 176.117 0.219 0.000 1.161 20 I CA 0.443 61.892 61.300 0.249 0.000 1.415 20 I CB 0.022 38.195 38.000 0.289 0.000 1.385 20 I HN 0.224 nan 8.210 nan 0.000 0.552 21 K N 9.567 130.021 120.400 0.090 0.000 2.578 21 K HA 0.367 4.687 4.320 0.000 0.000 0.250 21 K C -2.760 173.804 176.600 -0.061 0.000 0.955 21 K CA -1.848 54.425 56.287 -0.023 0.000 0.825 21 K CB 2.515 34.998 32.500 -0.029 0.000 1.151 21 K HN 0.134 nan 8.250 nan 0.000 0.432 22 P HA 0.095 nan 4.420 nan 0.000 0.262 22 P C -0.351 176.910 177.300 -0.066 0.000 1.455 22 P CA 0.136 63.164 63.100 -0.121 0.000 1.217 22 P CB -0.148 31.480 31.700 -0.120 0.000 1.625 23 G N 3.099 111.868 108.800 -0.052 0.000 2.029 23 G HA2 0.220 4.180 3.960 0.000 0.000 0.293 23 G HA3 0.220 4.180 3.960 0.000 0.000 0.293 23 G C -0.085 174.802 174.900 -0.023 0.000 1.362 23 G CA -0.273 44.806 45.100 -0.035 0.000 1.226 23 G HN 0.490 nan 8.290 nan 0.000 0.599 24 N N 1.007 119.698 118.700 -0.014 0.000 2.255 24 N HA -0.253 4.487 4.740 0.000 0.000 0.167 24 N C 0.908 176.415 175.510 -0.004 0.000 0.511 24 N CA 2.994 56.041 53.050 -0.006 0.000 1.462 24 N CB -1.104 37.379 38.487 -0.005 0.000 1.370 24 N HN 1.972 nan 8.380 nan 0.000 0.407 25 G N 1.942 110.742 108.800 0.000 0.000 3.853 25 G HA2 0.282 4.242 3.960 0.000 0.000 0.236 25 G HA3 0.282 4.242 3.960 0.000 0.000 0.236 25 G C -0.966 173.943 174.900 0.015 0.000 3.905 25 G CA 0.004 45.108 45.100 0.006 0.000 0.533 25 G HN 0.592 nan 8.290 nan 0.000 0.246 26 K N 0.009 120.420 120.400 0.019 0.000 2.109 26 K HA 0.800 5.120 4.320 0.000 0.000 0.243 26 K C -0.204 176.421 176.600 0.042 0.000 1.006 26 K CA -0.746 55.558 56.287 0.028 0.000 0.917 26 K CB 1.794 34.310 32.500 0.026 0.000 1.081 26 K HN 0.183 nan 8.250 nan 0.000 0.468 27 I N 1.602 122.200 120.570 0.047 0.000 2.649 27 I HA 0.153 4.323 4.170 0.000 0.000 0.275 27 I C -1.374 174.773 176.117 0.050 0.000 1.153 27 I CA -0.683 60.648 61.300 0.051 0.000 1.069 27 I CB 1.583 39.611 38.000 0.047 0.000 1.227 27 I HN 0.144 nan 8.210 nan 0.000 0.505 28 V N 6.455 126.412 119.914 0.071 0.000 2.409 28 V HA 0.565 4.685 4.120 0.000 0.000 0.291 28 V C -0.051 176.040 176.094 -0.005 0.000 1.020 28 V CA -0.404 61.933 62.300 0.061 0.000 0.848 28 V CB 2.126 34.029 31.823 0.134 0.000 0.990 28 V HN 0.417 nan 8.190 nan 0.000 0.430 29 I N 3.188 123.683 120.570 -0.126 0.000 2.608 29 I HA 0.460 4.630 4.170 0.000 0.000 0.295 29 I C 0.719 176.601 176.117 -0.391 0.000 1.049 29 I CA -0.722 60.416 61.300 -0.271 0.000 1.063 29 I CB 1.805 39.637 38.000 -0.280 0.000 1.248 29 I HN 0.712 nan 8.210 nan 0.000 0.424 30 N N 4.179 122.638 118.700 -0.401 0.000 2.678 30 N HA -0.254 4.486 4.740 0.000 0.000 0.249 30 N C -0.412 174.941 175.510 -0.261 0.000 1.119 30 N CA 0.646 53.469 53.050 -0.378 0.000 0.718 30 N CB -0.606 37.519 38.487 -0.603 0.000 1.060 30 N HN 0.727 nan 8.380 nan 0.000 0.552 31 Q N -2.730 116.988 119.800 -0.137 0.000 2.493 31 Q HA -0.200 4.140 4.340 0.000 0.000 0.278 31 Q C -0.686 175.276 176.000 -0.063 0.000 1.198 31 Q CA 0.969 56.756 55.803 -0.026 0.000 0.880 31 Q CB -0.695 28.035 28.738 -0.012 0.000 1.260 31 Q HN 0.485 nan 8.270 nan 0.000 0.470 32 R N -0.210 120.226 120.500 -0.108 0.000 2.837 32 R HA 0.577 4.918 4.340 0.000 0.000 0.271 32 R C -0.159 176.130 176.300 -0.019 0.000 0.993 32 R CA -0.421 55.638 56.100 -0.069 0.000 0.931 32 R CB 1.882 32.114 30.300 -0.114 0.000 1.206 32 R HN 0.115 nan 8.270 nan 0.000 0.474 33 S N 0.767 116.480 115.700 0.022 0.000 2.596 33 S HA 0.015 4.485 4.470 0.000 0.000 0.260 33 S C 1.273 175.906 174.600 0.055 0.000 1.336 33 S CA -0.474 57.749 58.200 0.038 0.000 0.993 33 S CB 0.568 63.794 63.200 0.043 0.000 0.923 33 S HN 0.526 nan 8.310 nan 0.000 0.567 34 L N 2.404 123.662 121.223 0.059 0.000 1.924 34 L HA -0.024 4.316 4.340 0.000 0.000 0.222 34 L C 2.282 179.220 176.870 0.113 0.000 1.081 34 L CA 2.376 57.263 54.840 0.078 0.000 0.780 34 L CB -1.558 40.541 42.059 0.067 0.000 0.891 34 L HN 0.857 nan 8.230 nan 0.000 0.434 35 E N -0.839 119.418 120.200 0.095 0.000 2.265 35 E HA -0.213 4.137 4.350 0.000 0.000 0.196 35 E C 2.062 178.730 176.600 0.113 0.000 0.996 35 E CA 0.869 57.330 56.400 0.101 0.000 0.832 35 E CB -0.119 29.622 29.700 0.068 0.000 0.756 35 E HN 0.511 nan 8.360 nan 0.000 0.491 36 Q N -0.764 119.099 119.800 0.105 0.000 1.927 36 Q HA -0.201 4.139 4.340 0.000 0.000 0.210 36 Q C 1.796 177.897 176.000 0.168 0.000 1.001 36 Q CA 1.769 57.639 55.803 0.112 0.000 0.862 36 Q CB -0.653 28.139 28.738 0.091 0.000 0.934 36 Q HN 0.399 nan 8.270 nan 0.000 0.420 37 Y N -0.890 119.408 120.300 -0.002 0.000 2.133 37 Y HA 0.020 4.570 4.550 0.000 0.000 0.287 37 Y C 0.200 176.216 175.900 0.193 0.000 1.134 37 Y CA 1.037 59.109 58.100 -0.046 0.000 1.133 37 Y CB 0.223 38.507 38.460 -0.293 0.000 0.987 37 Y HN 0.051 nan 8.280 nan 0.000 0.502 38 F N 0.573 120.565 119.950 0.069 0.000 2.434 38 F HA 0.501 5.028 4.527 0.000 0.000 0.367 38 F C 0.417 176.220 175.800 0.005 0.000 1.093 38 F CA -0.627 57.360 58.000 -0.021 0.000 1.085 38 F CB 0.786 39.788 39.000 0.004 0.000 1.322 38 F HN -0.023 nan 8.300 nan 0.000 0.452 39 G N 1.171 110.069 108.800 0.163 0.000 2.660 39 G HA2 0.457 4.417 3.960 0.000 0.000 0.294 39 G HA3 0.457 4.417 3.960 0.000 0.000 0.294 39 G C -0.248 174.675 174.900 0.039 0.000 1.369 39 G CA -1.042 44.113 45.100 0.091 0.000 0.912 39 G HN 0.646 nan 8.290 nan 0.000 0.479 40 R N -0.720 119.796 120.500 0.026 0.000 3.741 40 R HA -0.185 4.155 4.340 0.000 0.000 0.292 40 R C -0.328 175.964 176.300 -0.012 0.000 1.176 40 R CA 1.822 57.927 56.100 0.008 0.000 0.794 40 R CB -1.305 29.001 30.300 0.009 0.000 1.213 40 R HN 0.726 nan 8.270 nan 0.000 0.494 41 E N -2.795 117.390 120.200 -0.025 0.000 2.413 41 E HA 0.092 4.442 4.350 0.000 0.000 0.277 41 E C 0.264 176.819 176.600 -0.076 0.000 0.958 41 E CA -0.098 56.263 56.400 -0.064 0.000 0.779 41 E CB 1.410 31.045 29.700 -0.108 0.000 1.278 41 E HN 0.026 nan 8.360 nan 0.000 0.456 42 T N 0.233 114.733 114.554 -0.090 0.000 2.869 42 T HA -0.218 4.132 4.350 0.000 0.000 0.270 42 T C 1.596 176.228 174.700 -0.113 0.000 1.082 42 T CA 1.850 63.900 62.100 -0.083 0.000 1.123 42 T CB -0.318 68.501 68.868 -0.081 0.000 0.856 42 T HN 0.534 nan 8.240 nan 0.000 0.499 43 A N 1.033 123.728 122.820 -0.210 0.000 2.139 43 A HA -0.113 4.207 4.320 0.000 0.000 0.221 43 A C 2.430 179.980 177.584 -0.056 0.000 1.159 43 A CA 1.448 53.288 52.037 -0.328 0.000 0.662 43 A CB -0.438 18.050 19.000 -0.854 0.000 0.796 43 A HN 0.686 nan 8.150 nan 0.000 0.463 44 R N -0.838 119.661 120.500 -0.001 0.000 2.062 44 R HA 0.014 4.354 4.340 0.000 0.000 0.218 44 R C 2.306 178.626 176.300 0.032 0.000 1.161 44 R CA 1.081 57.217 56.100 0.060 0.000 0.994 44 R CB -0.617 29.716 30.300 0.056 0.000 0.888 44 R HN 0.594 nan 8.270 nan 0.000 0.442 45 M N 1.965 121.572 119.600 0.011 0.000 2.143 45 M HA -0.146 4.334 4.480 0.000 0.000 0.258 45 M C 2.356 178.658 176.300 0.003 0.000 1.071 45 M CA 1.894 57.199 55.300 0.008 0.000 1.088 45 M CB -1.723 30.879 32.600 0.004 0.000 1.360 45 M HN 0.118 nan 8.290 nan 0.000 0.404 46 V N 0.683 120.592 119.914 -0.007 0.000 2.244 46 V HA -0.149 3.971 4.120 0.000 0.000 0.244 46 V C 2.759 178.839 176.094 -0.024 0.000 1.042 46 V CA 2.034 64.325 62.300 -0.015 0.000 1.006 46 V CB -2.042 29.766 31.823 -0.025 0.000 0.641 46 V HN 0.415 nan 8.190 nan 0.000 0.446 47 V N -0.822 119.101 119.914 0.015 0.000 2.867 47 V HA -0.079 4.041 4.120 0.000 0.000 0.260 47 V C 2.413 178.500 176.094 -0.012 0.000 1.099 47 V CA 2.117 64.431 62.300 0.024 0.000 1.122 47 V CB -1.241 30.647 31.823 0.108 0.000 0.708 47 V HN 0.571 nan 8.190 nan 0.000 0.490 48 R N -0.682 119.811 120.500 -0.011 0.000 2.308 48 R HA 0.193 4.533 4.340 0.000 0.000 0.202 48 R C 2.209 178.485 176.300 -0.040 0.000 0.898 48 R CA 0.316 56.406 56.100 -0.017 0.000 1.046 48 R CB -0.117 30.188 30.300 0.009 0.000 1.026 48 R HN 0.583 nan 8.270 nan 0.000 0.512 49 Q N 1.348 121.112 119.800 -0.061 0.000 2.062 49 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 49 Q C -0.779 175.143 176.000 -0.130 0.000 0.996 49 Q CA 1.960 57.726 55.803 -0.061 0.000 0.859 49 Q CB -0.832 27.861 28.738 -0.075 0.000 0.920 49 Q HN 0.285 nan 8.270 nan 0.000 0.415 50 P HA -0.150 nan 4.420 nan 0.000 0.218 50 P C 1.124 178.372 177.300 -0.087 0.000 1.149 50 P CA 1.213 64.126 63.100 -0.313 0.000 0.817 50 P CB -0.083 31.387 31.700 -0.384 0.000 0.785 51 L N -0.152 121.033 121.223 -0.063 0.000 2.376 51 L HA -0.034 4.306 4.340 0.000 0.000 0.219 51 L C 1.968 178.846 176.870 0.014 0.000 1.133 51 L CA 0.891 55.722 54.840 -0.015 0.000 0.816 51 L CB -0.832 41.219 42.059 -0.012 0.000 0.933 51 L HN -0.092 nan 8.230 nan 0.000 0.449 52 E N 0.142 120.357 120.200 0.025 0.000 2.512 52 E HA 0.014 4.364 4.350 0.000 0.000 0.195 52 E C 1.237 177.879 176.600 0.070 0.000 1.083 52 E CA 0.474 56.903 56.400 0.049 0.000 0.873 52 E CB 0.375 30.112 29.700 0.062 0.000 0.897 52 E HN 0.375 nan 8.360 nan 0.000 0.514 53 L N -0.852 120.415 121.223 0.074 0.000 3.128 53 L HA 0.084 4.424 4.340 0.000 0.000 0.277 53 L C 1.569 178.481 176.870 0.071 0.000 1.171 53 L CA 0.443 55.335 54.840 0.086 0.000 1.008 53 L CB 0.030 42.170 42.059 0.137 0.000 1.442 53 L HN -0.010 nan 8.230 nan 0.000 0.584 54 V N -4.735 115.214 119.914 0.059 0.000 3.562 54 V HA 0.405 4.525 4.120 0.000 0.000 0.270 54 V C -0.317 175.810 176.094 0.056 0.000 1.418 54 V CA -0.440 61.900 62.300 0.065 0.000 1.033 54 V CB 0.444 32.305 31.823 0.063 0.000 0.820 54 V HN 0.240 nan 8.190 nan 0.000 0.441 55 D N 0.776 121.200 120.400 0.040 0.000 10.781 55 D HA -0.051 4.589 4.640 0.000 0.000 0.338 55 D C -0.548 175.764 176.300 0.021 0.000 3.118 55 D CA 1.567 55.587 54.000 0.032 0.000 2.702 55 D CB -0.680 40.143 40.800 0.040 0.000 1.194 55 D HN 0.823 nan 8.370 nan 0.000 0.935 56 M N -1.811 117.798 119.600 0.015 0.000 3.744 56 M HA 0.772 5.252 4.480 0.000 0.000 0.367 56 M C 0.804 177.110 176.300 0.011 0.000 1.682 56 M CA -0.445 54.859 55.300 0.007 0.000 0.802 56 M CB 0.733 33.336 32.600 0.004 0.000 2.399 56 M HN 0.496 nan 8.290 nan 0.000 0.449 57 V N -0.838 119.081 119.914 0.009 0.000 0.481 57 V HA -0.303 3.817 4.120 0.000 0.000 0.092 57 V C 1.020 177.119 176.094 0.009 0.000 2.400 57 V CA 2.477 64.784 62.300 0.011 0.000 3.646 57 V CB -1.781 30.051 31.823 0.014 0.000 0.927 57 V HN 1.138 nan 8.190 nan 0.000 0.973 58 E N -0.970 119.236 120.200 0.011 0.000 2.887 58 E HA 0.234 4.584 4.350 0.000 0.000 0.206 58 E C 0.814 177.422 176.600 0.013 0.000 0.983 58 E CA -0.088 56.319 56.400 0.011 0.000 1.141 58 E CB 0.885 30.594 29.700 0.014 0.000 1.061 58 E HN 0.656 nan 8.360 nan 0.000 0.468 59 K N 0.726 121.130 120.400 0.006 0.000 2.585 59 K HA 0.370 4.690 4.320 0.000 0.000 0.198 59 K C 1.061 177.643 176.600 -0.030 0.000 1.403 59 K CA 0.569 56.858 56.287 0.003 0.000 1.021 59 K CB 1.144 33.652 32.500 0.013 0.000 1.558 59 K HN 0.275 nan 8.250 nan 0.000 0.524 60 L N -0.025 121.177 121.223 -0.035 0.000 2.866 60 L HA 0.511 4.851 4.340 0.000 0.000 0.262 60 L C -2.361 174.495 176.870 -0.022 0.000 0.986 60 L CA -1.102 53.706 54.840 -0.053 0.000 0.925 60 L CB 2.166 44.153 42.059 -0.121 0.000 1.484 60 L HN -0.033 nan 8.230 nan 0.000 0.414 61 D N 1.721 122.115 120.400 -0.011 0.000 2.527 61 D HA 0.669 5.309 4.640 0.000 0.000 0.233 61 D C -1.096 175.236 176.300 0.053 0.000 1.063 61 D CA -0.458 53.553 54.000 0.019 0.000 0.880 61 D CB 2.517 43.326 40.800 0.016 0.000 1.457 61 D HN 0.472 nan 8.370 nan 0.000 0.475 62 L N 0.257 121.532 121.223 0.086 0.000 2.303 62 L HA 0.435 4.775 4.340 0.000 0.000 0.266 62 L C -0.701 176.312 176.870 0.239 0.000 1.011 62 L CA -1.063 53.868 54.840 0.153 0.000 0.818 62 L CB 0.357 42.478 42.059 0.103 0.000 1.326 62 L HN 0.584 nan 8.230 nan 0.000 0.435 63 Y N 1.980 122.392 120.300 0.187 0.000 2.748 63 Y HA 0.575 5.125 4.550 0.000 0.000 0.359 63 Y C -0.484 175.576 175.900 0.268 0.000 1.030 63 Y CA -1.106 57.115 58.100 0.202 0.000 1.169 63 Y CB 0.198 38.767 38.460 0.182 0.000 1.127 63 Y HN 0.425 nan 8.280 nan 0.000 0.644 64 I N 2.468 122.979 120.570 -0.098 0.000 2.764 64 I HA 0.370 4.540 4.170 0.000 0.000 0.294 64 I C 0.486 176.384 176.117 -0.366 0.000 1.045 64 I CA 0.193 61.373 61.300 -0.200 0.000 1.340 64 I CB 1.205 39.127 38.000 -0.131 0.000 1.436 64 I HN 0.451 nan 8.210 nan 0.000 0.567 65 T N 3.348 117.732 114.554 -0.283 0.000 3.816 65 T HA 0.186 4.536 4.350 0.000 0.000 0.232 65 T C -0.416 174.188 174.700 -0.161 0.000 1.125 65 T CA -0.299 61.639 62.100 -0.271 0.000 1.609 65 T CB 0.208 68.922 68.868 -0.257 0.000 0.805 65 T HN 0.389 nan 8.240 nan 0.000 0.647 66 V N 2.206 122.035 119.914 -0.142 0.000 2.811 66 V HA 0.575 4.695 4.120 0.000 0.000 0.302 66 V C -0.332 175.740 176.094 -0.036 0.000 1.063 66 V CA 0.582 62.846 62.300 -0.060 0.000 1.088 66 V CB 1.045 32.863 31.823 -0.009 0.000 0.982 66 V HN 0.594 nan 8.190 nan 0.000 0.485 67 K N 3.254 123.655 120.400 0.002 0.000 2.533 67 K HA 0.738 5.058 4.320 0.000 0.000 0.272 67 K C -0.236 176.386 176.600 0.037 0.000 0.985 67 K CA -0.111 56.188 56.287 0.019 0.000 0.876 67 K CB 1.959 34.458 32.500 -0.000 0.000 1.452 67 K HN 1.341 nan 8.250 nan 0.000 0.439 68 G N 0.264 109.090 108.800 0.044 0.000 2.814 68 G HA2 0.243 4.203 3.960 0.000 0.000 0.677 68 G HA3 0.243 4.203 3.960 0.000 0.000 0.677 68 G C 0.324 175.255 174.900 0.052 0.000 1.429 68 G CA -0.132 44.993 45.100 0.040 0.000 0.868 68 G HN 1.279 nan 8.290 nan 0.000 0.553 69 G N -0.872 107.952 108.800 0.040 0.000 2.645 69 G HA2 0.459 4.419 3.960 0.000 0.000 0.246 69 G HA3 0.459 4.419 3.960 0.000 0.000 0.246 69 G C 1.231 176.161 174.900 0.050 0.000 1.322 69 G CA 1.027 46.151 45.100 0.039 0.000 0.898 69 G HN 2.643 nan 8.290 nan 0.000 0.573 70 G N -2.209 106.618 108.800 0.045 0.000 3.122 70 G HA2 0.679 4.639 3.960 0.000 0.000 0.180 70 G HA3 0.679 4.639 3.960 0.000 0.000 0.180 70 G C 1.087 176.025 174.900 0.063 0.000 1.279 70 G CA 0.243 45.369 45.100 0.042 0.000 0.987 70 G HN 0.827 nan 8.290 nan 0.000 0.589 71 I N 0.996 121.571 120.570 0.007 0.000 2.060 71 I HA -0.120 4.050 4.170 0.000 0.000 0.233 71 I C 3.192 179.229 176.117 -0.133 0.000 1.054 71 I CA 2.335 63.595 61.300 -0.068 0.000 1.318 71 I CB -0.789 37.094 38.000 -0.195 0.000 1.054 71 I HN 0.485 nan 8.210 nan 0.000 0.395 72 S N 0.658 116.269 115.700 -0.148 0.000 2.420 72 S HA -0.172 4.298 4.470 0.000 0.000 0.237 72 S C 2.163 176.732 174.600 -0.051 0.000 1.023 72 S CA 1.234 59.358 58.200 -0.126 0.000 0.991 72 S CB -1.634 61.510 63.200 -0.094 0.000 0.792 72 S HN 0.532 nan 8.310 nan 0.000 0.488 73 G N 0.900 109.694 108.800 -0.011 0.000 2.394 73 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 73 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 73 G C 1.522 176.460 174.900 0.063 0.000 1.176 73 G CA 0.651 45.762 45.100 0.019 0.000 0.786 73 G HN 0.583 nan 8.290 nan 0.000 0.533 74 Q N 0.192 120.076 119.800 0.140 0.000 1.990 74 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 74 Q C 3.086 179.250 176.000 0.273 0.000 0.980 74 Q CA 1.253 57.198 55.803 0.237 0.000 0.832 74 Q CB -0.333 28.655 28.738 0.416 0.000 0.897 74 Q HN 0.417 nan 8.270 nan 0.000 0.427 75 A N 1.106 124.126 122.820 0.333 0.000 1.884 75 A HA -0.216 4.104 4.320 0.000 0.000 0.219 75 A C 2.311 179.950 177.584 0.091 0.000 1.197 75 A CA 2.024 54.200 52.037 0.232 0.000 0.637 75 A CB -1.549 17.355 19.000 -0.161 0.000 0.827 75 A HN 0.531 nan 8.150 nan 0.000 0.450 76 G N -1.023 107.794 108.800 0.028 0.000 2.442 76 G HA2 0.013 3.973 3.960 0.000 0.000 0.219 76 G HA3 0.013 3.973 3.960 0.000 0.000 0.219 76 G C 1.677 176.591 174.900 0.022 0.000 1.141 76 G CA 1.525 46.631 45.100 0.010 0.000 0.763 76 G HN 0.875 nan 8.290 nan 0.000 0.554 77 A N 0.630 123.473 122.820 0.038 0.000 1.897 77 A HA 0.170 4.490 4.320 0.000 0.000 0.215 77 A C 2.372 179.995 177.584 0.064 0.000 1.181 77 A CA 0.972 53.030 52.037 0.036 0.000 0.620 77 A CB -0.267 18.753 19.000 0.033 0.000 0.821 77 A HN 0.351 nan 8.150 nan 0.000 0.443 78 I N -0.791 119.819 120.570 0.066 0.000 2.163 78 I HA -0.283 3.887 4.170 0.000 0.000 0.243 78 I C 2.694 178.813 176.117 0.004 0.000 1.085 78 I CA 1.661 62.981 61.300 0.034 0.000 1.347 78 I CB -0.382 37.663 38.000 0.075 0.000 1.044 78 I HN 0.340 nan 8.210 nan 0.000 0.408 79 R N -0.015 120.491 120.500 0.009 0.000 2.139 79 R HA -0.266 4.074 4.340 0.000 0.000 0.243 79 R C 2.313 178.577 176.300 -0.061 0.000 1.145 79 R CA 1.817 57.882 56.100 -0.060 0.000 0.976 79 R CB -0.363 29.891 30.300 -0.076 0.000 0.866 79 R HN 0.423 nan 8.270 nan 0.000 0.449 80 H N -0.874 118.137 119.070 -0.099 0.000 2.256 80 H HA -0.019 4.537 4.556 0.000 0.000 0.301 80 H C 1.912 177.172 175.328 -0.113 0.000 1.062 80 H CA 2.275 58.272 56.048 -0.085 0.000 1.283 80 H CB -0.811 28.921 29.762 -0.050 0.000 1.379 80 H HN 0.297 nan 8.280 nan 0.000 0.493 81 G N 0.714 109.457 108.800 -0.094 0.000 2.505 81 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 81 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 81 G C 1.847 176.602 174.900 -0.241 0.000 1.145 81 G CA 1.356 46.313 45.100 -0.238 0.000 0.761 81 G HN 0.459 nan 8.290 nan 0.000 0.571 82 I N 0.087 120.551 120.570 -0.176 0.000 2.076 82 I HA -0.200 3.970 4.170 0.000 0.000 0.237 82 I C 2.948 178.969 176.117 -0.160 0.000 1.059 82 I CA 1.810 63.021 61.300 -0.148 0.000 1.317 82 I CB -0.749 37.180 38.000 -0.118 0.000 1.037 82 I HN 0.213 nan 8.210 nan 0.000 0.398 83 T N 0.625 115.060 114.554 -0.198 0.000 2.881 83 T HA -0.125 4.225 4.350 0.000 0.000 0.270 83 T C 2.030 176.638 174.700 -0.154 0.000 1.068 83 T CA 1.248 63.234 62.100 -0.189 0.000 1.131 83 T CB -0.053 68.642 68.868 -0.289 0.000 0.871 83 T HN 0.201 nan 8.240 nan 0.000 0.479 84 R N 0.517 120.879 120.500 -0.229 0.000 2.070 84 R HA 0.106 4.446 4.340 0.000 0.000 0.227 84 R C 2.775 178.977 176.300 -0.164 0.000 1.147 84 R CA 1.364 57.323 56.100 -0.235 0.000 0.924 84 R CB -0.979 29.102 30.300 -0.366 0.000 0.827 84 R HN 0.406 nan 8.270 nan 0.000 0.431 85 A N 1.311 124.025 122.820 -0.177 0.000 2.125 85 A HA -0.132 4.188 4.320 0.000 0.000 0.219 85 A C 2.033 179.541 177.584 -0.126 0.000 1.156 85 A CA 0.844 52.802 52.037 -0.130 0.000 0.671 85 A CB -0.427 18.490 19.000 -0.138 0.000 0.794 85 A HN 0.174 nan 8.150 nan 0.000 0.459 86 L N -0.201 120.954 121.223 -0.114 0.000 2.263 86 L HA -0.175 4.165 4.340 0.000 0.000 0.216 86 L C 2.422 179.237 176.870 -0.092 0.000 1.111 86 L CA 1.934 56.720 54.840 -0.089 0.000 0.773 86 L CB -0.510 41.514 42.059 -0.059 0.000 0.906 86 L HN 0.673 nan 8.230 nan 0.000 0.439 87 M N -1.908 117.633 119.600 -0.099 0.000 2.476 87 M HA -0.100 4.380 4.480 0.000 0.000 0.262 87 M C 1.596 177.815 176.300 -0.136 0.000 1.079 87 M CA 1.366 56.614 55.300 -0.086 0.000 1.104 87 M CB -0.981 31.583 32.600 -0.061 0.000 1.409 87 M HN 0.341 nan 8.290 nan 0.000 0.467 88 E N -0.373 119.689 120.200 -0.229 0.000 2.150 88 E HA -0.195 4.155 4.350 0.000 0.000 0.193 88 E C 1.326 177.617 176.600 -0.515 0.000 0.985 88 E CA 1.233 57.425 56.400 -0.347 0.000 0.814 88 E CB -0.344 29.091 29.700 -0.442 0.000 0.752 88 E HN 0.646 nan 8.360 nan 0.000 0.466 89 Y N 0.804 120.676 120.300 -0.713 0.000 2.511 89 Y HA 0.068 4.618 4.550 0.000 0.000 0.279 89 Y C -0.451 175.345 175.900 -0.174 0.000 1.157 89 Y CA 0.551 58.380 58.100 -0.452 0.000 1.300 89 Y CB 0.776 39.047 38.460 -0.316 0.000 1.052 89 Y HN -0.174 nan 8.280 nan 0.000 0.529 90 D N -0.694 119.619 120.400 -0.144 0.000 2.301 90 D HA 0.058 4.698 4.640 0.000 0.000 0.187 90 D C -0.356 175.900 176.300 -0.074 0.000 1.264 90 D CA -0.088 53.837 54.000 -0.125 0.000 0.849 90 D CB 0.484 41.224 40.800 -0.100 0.000 1.828 90 D HN -0.078 nan 8.370 nan 0.000 0.526 91 E N 1.354 121.515 120.200 -0.065 0.000 2.494 91 E HA 0.074 4.424 4.350 0.000 0.000 0.193 91 E C 0.680 177.262 176.600 -0.029 0.000 1.074 91 E CA 0.260 56.635 56.400 -0.042 0.000 0.867 91 E CB 0.446 30.125 29.700 -0.034 0.000 0.924 91 E HN 0.321 nan 8.360 nan 0.000 0.502 92 S N 0.249 115.931 115.700 -0.030 0.000 2.470 92 S HA -0.049 4.421 4.470 0.000 0.000 0.222 92 S C 1.702 176.297 174.600 -0.007 0.000 1.024 92 S CA 0.034 58.222 58.200 -0.019 0.000 0.931 92 S CB 0.138 63.324 63.200 -0.024 0.000 0.791 92 S HN 0.208 nan 8.310 nan 0.000 0.513 93 L N 0.574 121.796 121.223 -0.002 0.000 2.549 93 L HA 0.171 4.511 4.340 0.000 0.000 0.230 93 L C 1.982 178.869 176.870 0.029 0.000 1.162 93 L CA 0.998 55.850 54.840 0.020 0.000 0.834 93 L CB -0.846 41.233 42.059 0.033 0.000 0.947 93 L HN -0.040 nan 8.230 nan 0.000 0.452 94 R N 0.760 121.268 120.500 0.013 0.000 2.122 94 R HA -0.206 4.134 4.340 0.000 0.000 0.236 94 R C 2.595 178.904 176.300 0.015 0.000 1.129 94 R CA 1.820 57.930 56.100 0.017 0.000 0.925 94 R CB -1.224 29.078 30.300 0.002 0.000 0.850 94 R HN 0.613 nan 8.270 nan 0.000 0.431 95 S N 0.853 116.554 115.700 0.002 0.000 2.372 95 S HA -0.184 4.286 4.470 0.000 0.000 0.227 95 S C 1.589 176.177 174.600 -0.020 0.000 1.044 95 S CA 1.826 60.020 58.200 -0.010 0.000 1.050 95 S CB -0.067 63.126 63.200 -0.011 0.000 0.901 95 S HN 0.344 nan 8.310 nan 0.000 0.447 96 E N 1.244 121.440 120.200 -0.006 0.000 2.106 96 E HA -0.025 4.325 4.350 0.000 0.000 0.192 96 E C 2.259 178.843 176.600 -0.026 0.000 0.984 96 E CA 0.774 57.166 56.400 -0.012 0.000 0.806 96 E CB -0.665 29.046 29.700 0.020 0.000 0.750 96 E HN 0.548 nan 8.360 nan 0.000 0.458 97 L N 0.526 121.782 121.223 0.055 0.000 1.988 97 L HA -0.061 4.279 4.340 0.000 0.000 0.207 97 L C 2.941 179.775 176.870 -0.059 0.000 1.071 97 L CA 1.308 56.263 54.840 0.193 0.000 0.744 97 L CB -0.500 41.724 42.059 0.276 0.000 0.893 97 L HN 0.060 nan 8.230 nan 0.000 0.433 98 R N 0.993 121.487 120.500 -0.011 0.000 2.105 98 R HA -0.222 4.118 4.340 0.000 0.000 0.239 98 R C 2.329 178.545 176.300 -0.140 0.000 1.135 98 R CA 1.612 57.685 56.100 -0.044 0.000 0.967 98 R CB -0.167 30.130 30.300 -0.006 0.000 0.861 98 R HN 0.205 nan 8.270 nan 0.000 0.442 99 K N -0.118 120.195 120.400 -0.145 0.000 2.286 99 K HA -0.140 4.180 4.320 0.000 0.000 0.203 99 K C 0.517 176.973 176.600 -0.240 0.000 1.045 99 K CA 1.588 57.784 56.287 -0.151 0.000 0.935 99 K CB -0.034 32.396 32.500 -0.116 0.000 0.737 99 K HN 0.282 nan 8.250 nan 0.000 0.460 100 A N 0.338 122.883 122.820 -0.457 0.000 2.793 100 A HA 0.372 4.693 4.320 0.000 0.000 0.301 100 A C 0.268 177.430 177.584 -0.703 0.000 1.172 100 A CA 0.121 51.779 52.037 -0.631 0.000 0.973 100 A CB 0.139 18.599 19.000 -0.900 0.000 1.164 100 A HN 0.328 nan 8.150 nan 0.000 0.542 101 G N -0.491 108.106 108.800 -0.338 0.000 2.354 101 G HA2 -0.270 3.690 3.960 0.000 0.000 0.278 101 G HA3 -0.270 3.690 3.960 0.000 0.000 0.278 101 G C 0.238 175.228 174.900 0.150 0.000 0.953 101 G CA 0.720 45.766 45.100 -0.090 0.000 1.346 101 G HN 0.589 nan 8.290 nan 0.000 0.467 102 F N -0.495 119.479 119.950 0.040 0.000 2.495 102 F HA 0.031 4.558 4.527 0.000 0.000 0.272 102 F C 2.532 178.382 175.800 0.083 0.000 0.919 102 F CA 0.293 58.326 58.000 0.055 0.000 1.178 102 F CB -0.149 38.861 39.000 0.016 0.000 1.030 102 F HN 0.341 nan 8.300 nan 0.000 0.777 103 V N -0.176 119.885 119.914 0.245 0.000 2.490 103 V HA -0.116 4.004 4.120 0.000 0.000 0.250 103 V C 1.178 177.415 176.094 0.239 0.000 1.061 103 V CA 1.350 63.729 62.300 0.131 0.000 1.064 103 V CB -1.807 30.058 31.823 0.071 0.000 0.670 103 V HN 0.380 nan 8.190 nan 0.000 0.461 104 T N 0.539 115.219 114.554 0.211 0.000 2.932 104 T HA 0.221 4.571 4.350 0.000 0.000 0.312 104 T C 0.144 174.953 174.700 0.181 0.000 1.071 104 T CA -0.487 61.713 62.100 0.165 0.000 1.128 104 T CB 0.821 69.743 68.868 0.089 0.000 0.984 104 T HN 0.547 nan 8.240 nan 0.000 0.549 105 R N 2.330 122.861 120.500 0.051 0.000 2.320 105 R HA 0.185 4.525 4.340 0.000 0.000 0.319 105 R C -0.958 175.280 176.300 -0.103 0.000 0.969 105 R CA -0.655 55.341 56.100 -0.173 0.000 0.857 105 R CB 0.711 30.922 30.300 -0.149 0.000 1.160 105 R HN 0.769 nan 8.270 nan 0.000 0.491 106 D N 3.188 123.522 120.400 -0.110 0.000 2.389 106 D HA -0.006 4.634 4.640 0.000 0.000 0.278 106 D C -0.142 176.123 176.300 -0.059 0.000 1.398 106 D CA 0.345 54.309 54.000 -0.060 0.000 1.090 106 D CB 0.361 41.132 40.800 -0.049 0.000 1.108 106 D HN 0.465 nan 8.370 nan 0.000 0.532 107 A N 5.749 128.546 122.820 -0.040 0.000 3.030 107 A HA 0.171 4.491 4.320 0.000 0.000 0.273 107 A C 0.471 178.041 177.584 -0.022 0.000 1.841 107 A CA -0.065 51.954 52.037 -0.030 0.000 1.479 107 A CB -0.163 18.826 19.000 -0.018 0.000 1.048 107 A HN 0.433 nan 8.150 nan 0.000 0.612 108 R N 0.700 121.185 120.500 -0.026 0.000 2.744 108 R HA 0.673 5.013 4.340 0.000 0.000 0.279 108 R C -0.832 175.457 176.300 -0.017 0.000 0.977 108 R CA -0.733 55.356 56.100 -0.018 0.000 0.906 108 R CB 1.928 32.217 30.300 -0.018 0.000 1.197 108 R HN 0.644 nan 8.270 nan 0.000 0.463 109 Q N 0.472 120.265 119.800 -0.012 0.000 2.832 109 Q HA 0.254 4.594 4.340 0.000 0.000 0.322 109 Q C -1.037 174.959 176.000 -0.006 0.000 0.842 109 Q CA -0.674 55.123 55.803 -0.009 0.000 0.780 109 Q CB 2.134 30.867 28.738 -0.008 0.000 1.411 109 Q HN 0.366 nan 8.270 nan 0.000 0.490 110 V N 1.658 121.569 119.914 -0.004 0.000 2.928 110 V HA -0.087 4.033 4.120 0.000 0.000 0.307 110 V C 0.376 176.469 176.094 -0.002 0.000 1.105 110 V CA 0.584 62.882 62.300 -0.003 0.000 1.223 110 V CB 0.450 32.273 31.823 -0.001 0.000 0.930 110 V HN 0.617 nan 8.190 nan 0.000 0.499 111 E N 3.848 124.048 120.200 -0.001 0.000 2.130 111 E HA 0.314 4.664 4.350 0.000 0.000 0.284 111 E C 0.206 176.807 176.600 0.001 0.000 1.018 111 E CA -0.652 55.748 56.400 -0.000 0.000 0.817 111 E CB 0.471 30.171 29.700 0.000 0.000 1.078 111 E HN 0.588 nan 8.360 nan 0.000 0.396 112 R N 3.692 124.193 120.500 0.001 0.000 2.513 112 R HA -0.039 4.301 4.340 0.000 0.000 0.333 112 R C -0.006 176.296 176.300 0.003 0.000 0.925 112 R CA -0.079 56.022 56.100 0.002 0.000 1.072 112 R CB 0.114 30.415 30.300 0.002 0.000 0.914 112 R HN 0.281 nan 8.270 nan 0.000 0.408 113 K N 3.794 124.196 120.400 0.003 0.000 2.430 113 K HA -0.052 4.268 4.320 0.000 0.000 0.280 113 K C -0.723 175.880 176.600 0.004 0.000 1.063 113 K CA 0.119 56.408 56.287 0.004 0.000 1.071 113 K CB 0.458 32.960 32.500 0.004 0.000 0.899 113 K HN 0.470 nan 8.250 nan 0.000 0.473 114 K N 2.353 122.756 120.400 0.005 0.000 2.118 114 K HA 0.152 4.472 4.320 0.000 0.000 0.264 114 K C -0.494 176.110 176.600 0.005 0.000 1.000 114 K CA -0.662 55.627 56.287 0.005 0.000 0.929 114 K CB 1.550 34.053 32.500 0.005 0.000 1.021 114 K HN 0.390 nan 8.250 nan 0.000 0.463 115 V N 1.975 121.892 119.914 0.004 0.000 2.572 115 V HA 0.381 4.501 4.120 0.000 0.000 0.291 115 V C 1.043 177.140 176.094 0.005 0.000 1.039 115 V CA 1.723 64.025 62.300 0.004 0.000 1.055 115 V CB -0.001 31.823 31.823 0.002 0.000 0.969 115 V HN 0.947 nan 8.190 nan 0.000 0.482 116 G N 4.691 113.495 108.800 0.007 0.000 2.254 116 G HA2 -0.172 3.788 3.960 0.000 0.000 0.225 116 G HA3 -0.172 3.788 3.960 0.000 0.000 0.225 116 G C -0.048 174.861 174.900 0.014 0.000 1.003 116 G CA 0.136 45.241 45.100 0.008 0.000 0.622 116 G HN 0.846 nan 8.290 nan 0.000 0.507 117 L N 0.008 121.239 121.223 0.014 0.000 2.352 117 L HA 0.609 4.949 4.340 0.000 0.000 0.269 117 L C 1.664 178.543 176.870 0.015 0.000 1.034 117 L CA -0.961 53.889 54.840 0.017 0.000 0.806 117 L CB 1.462 43.530 42.059 0.015 0.000 1.244 117 L HN 0.104 nan 8.230 nan 0.000 0.447 118 R N 0.682 121.191 120.500 0.016 0.000 2.254 118 R HA 0.096 4.436 4.340 0.000 0.000 0.195 118 R C 0.474 176.780 176.300 0.009 0.000 0.957 118 R CA 0.677 56.785 56.100 0.013 0.000 1.024 118 R CB 0.479 30.787 30.300 0.014 0.000 0.952 118 R HN 0.522 nan 8.270 nan 0.000 0.484 119 K N -0.636 119.770 120.400 0.009 0.000 3.439 119 K HA 0.140 4.460 4.320 0.000 0.000 0.170 119 K C -0.510 176.093 176.600 0.006 0.000 1.035 119 K CA 0.538 56.828 56.287 0.006 0.000 0.794 119 K CB 0.591 33.093 32.500 0.005 0.000 0.795 119 K HN 0.116 nan 8.250 nan 0.000 0.519 120 A N 0.742 123.566 122.820 0.007 0.000 3.408 120 A HA -0.284 4.037 4.320 0.000 0.000 0.269 120 A C 1.123 178.711 177.584 0.007 0.000 1.124 120 A CA 2.054 54.095 52.037 0.006 0.000 0.999 120 A CB -0.716 18.286 19.000 0.004 0.000 1.067 120 A HN 0.654 nan 8.150 nan 0.000 0.815 121 R N -2.577 117.929 120.500 0.009 0.000 3.359 121 R HA 0.099 4.439 4.340 0.000 0.000 0.098 121 R C 0.766 177.076 176.300 0.016 0.000 0.779 121 R CA 0.313 56.420 56.100 0.011 0.000 1.967 121 R CB -0.159 30.146 30.300 0.008 0.000 1.617 121 R HN 0.566 nan 8.270 nan 0.000 0.469 122 R N 3.243 123.751 120.500 0.014 0.000 2.483 122 R HA 0.046 4.386 4.340 0.000 0.000 0.329 122 R C -0.464 175.852 176.300 0.027 0.000 0.961 122 R CA 0.408 56.519 56.100 0.017 0.000 1.041 122 R CB 0.331 30.637 30.300 0.011 0.000 0.930 122 R HN -0.045 nan 8.270 nan 0.000 0.413 123 R N 6.142 126.666 120.500 0.040 0.000 2.254 123 R HA 0.237 4.577 4.340 0.000 0.000 0.318 123 R C -1.949 174.394 176.300 0.072 0.000 1.031 123 R CA -1.766 54.373 56.100 0.064 0.000 0.905 123 R CB 1.084 31.441 30.300 0.095 0.000 1.050 123 R HN 0.624 nan 8.270 nan 0.000 0.456 124 P HA -0.053 nan 4.420 nan 0.000 0.263 124 P C -0.679 176.683 177.300 0.103 0.000 1.195 124 P CA -0.068 63.073 63.100 0.070 0.000 0.762 124 P CB 0.527 32.267 31.700 0.067 0.000 0.799 125 Q N 2.463 122.274 119.800 0.018 0.000 2.300 125 Q HA 0.077 4.417 4.340 0.000 0.000 0.280 125 Q C -0.058 175.922 176.000 -0.033 0.000 1.033 125 Q CA 0.016 55.761 55.803 -0.096 0.000 0.903 125 Q CB -0.011 28.643 28.738 -0.140 0.000 1.195 125 Q HN 0.538 nan 8.270 nan 0.000 0.386 126 F N 1.166 121.115 119.950 -0.001 0.000 2.500 126 F HA 0.130 4.657 4.527 0.000 0.000 0.285 126 F C 1.686 177.485 175.800 -0.001 0.000 1.088 126 F CA 0.046 58.046 58.000 -0.001 0.000 1.432 126 F CB -0.562 38.437 39.000 -0.001 0.000 1.131 126 F HN 0.810 nan 8.300 nan 0.000 0.582 127 S N 0.680 116.078 115.700 -0.504 0.000 4.121 127 S HA -0.495 3.975 4.470 0.000 0.000 0.536 127 S C 0.719 175.342 174.600 0.038 0.000 1.276 127 S CA 1.496 59.552 58.200 -0.240 0.000 3.653 127 S CB -1.970 61.133 63.200 -0.162 0.000 1.971 127 S HN 0.600 nan 8.310 nan 0.000 0.457 128 K N 4.811 125.247 120.400 0.060 0.000 2.405 128 K HA 0.276 4.596 4.320 0.000 0.000 0.276 128 K C 0.392 177.074 176.600 0.136 0.000 1.099 128 K CA 0.648 56.983 56.287 0.080 0.000 1.120 128 K CB 0.022 32.556 32.500 0.056 0.000 0.877 128 K HN 0.589 nan 8.250 nan 0.000 0.472 129 R N 0.000 120.570 120.500 0.117 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.165 56.100 0.108 0.000 0.921 129 R CB 0.000 30.387 30.300 0.145 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535