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 1jdl_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDPAKGEAVF KKCMACHRVG PDAKNLVGPA LTGVIDRQAG TAPGFNYSAI DATA SEQUENCE NHAAGEAGLH WTPENIIAYL PDPNAFLRKF LADAGHAEQA KGSTKMVFKL DATA SEQUENCE PDEQERKDVV AYLKQFSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.603 3.960 -0.594 0.000 0.244 3 G C 0.000 174.923 174.900 0.038 0.000 0.946 3 G CA 0.000 45.122 45.100 0.037 0.000 0.502 4 D N 2.343 122.767 120.400 0.042 0.000 2.414 4 D HA 0.474 4.757 4.640 -0.594 0.000 0.232 4 D C -0.926 175.411 176.300 0.061 0.000 1.070 4 D CA -2.371 51.654 54.000 0.041 0.000 0.839 4 D CB 2.578 43.395 40.800 0.029 0.000 1.079 4 D HN 0.077 nan 8.370 nan 0.000 0.521 5 P HA -0.132 nan 4.420 nan 0.000 0.220 5 P C 1.047 178.422 177.300 0.124 0.000 1.148 5 P CA 0.735 63.919 63.100 0.141 0.000 0.803 5 P CB 0.321 32.091 31.700 0.115 0.000 0.782 6 A N 0.686 123.544 122.820 0.064 0.000 1.902 6 A HA -0.181 3.782 4.320 -0.594 0.000 0.217 6 A C 2.375 179.958 177.584 -0.002 0.000 1.181 6 A CA 2.235 54.291 52.037 0.032 0.000 0.623 6 A CB -1.042 17.971 19.000 0.022 0.000 0.818 6 A HN 0.098 nan 8.150 nan 0.000 0.443 7 K N 0.000 120.404 120.400 0.006 0.000 2.155 7 K HA 0.037 4.001 4.320 -0.594 0.000 0.203 7 K C 1.847 178.432 176.600 -0.025 0.000 1.052 7 K CA 1.432 57.715 56.287 -0.007 0.000 0.948 7 K CB -0.902 31.603 32.500 0.008 0.000 0.728 7 K HN 0.288 nan 8.250 nan 0.000 0.448 8 G N 0.614 109.414 108.800 -0.001 0.000 2.442 8 G HA2 -0.306 3.297 3.960 -0.594 0.000 0.219 8 G HA3 -0.306 3.297 3.960 -0.594 0.000 0.219 8 G C 1.459 176.212 174.900 -0.245 0.000 1.141 8 G CA 0.949 46.050 45.100 0.002 0.000 0.763 8 G HN 0.557 nan 8.290 nan 0.000 0.554 9 E N 0.360 120.277 120.200 -0.472 0.000 2.153 9 E HA -0.013 3.980 4.350 -0.594 0.000 0.194 9 E C 2.679 179.073 176.600 -0.343 0.000 0.988 9 E CA 0.892 56.768 56.400 -0.874 0.000 0.811 9 E CB -0.184 29.208 29.700 -0.513 0.000 0.746 9 E HN 0.377 nan 8.360 nan 0.000 0.466 10 A N 0.288 123.007 122.820 -0.168 0.000 1.897 10 A HA -0.069 3.894 4.320 -0.594 0.000 0.215 10 A C 2.331 179.887 177.584 -0.047 0.000 1.181 10 A CA 1.008 52.998 52.037 -0.077 0.000 0.620 10 A CB -0.397 18.576 19.000 -0.046 0.000 0.821 10 A HN 0.205 nan 8.150 nan 0.000 0.443 11 V N -1.276 118.617 119.914 -0.034 0.000 2.490 11 V HA -0.212 3.552 4.120 -0.594 0.000 0.250 11 V C 2.210 178.308 176.094 0.006 0.000 1.061 11 V CA 1.822 64.124 62.300 0.004 0.000 1.064 11 V CB -0.955 30.889 31.823 0.036 0.000 0.670 11 V HN 0.604 nan 8.190 nan 0.000 0.461 12 F N 1.158 121.013 119.950 -0.159 0.000 2.408 12 F HA -0.131 4.013 4.527 -0.637 0.000 0.300 12 F C 2.149 177.879 175.800 -0.117 0.000 1.090 12 F CA 1.276 59.194 58.000 -0.136 0.000 1.427 12 F CB -0.289 38.586 39.000 -0.209 0.000 1.070 12 F HN 0.093 nan 8.300 nan 0.000 0.549 13 K N 0.068 120.414 120.400 -0.091 0.000 2.209 13 K HA -0.180 3.784 4.320 -0.594 0.000 0.204 13 K C 1.736 178.205 176.600 -0.219 0.000 1.048 13 K CA 1.351 57.564 56.287 -0.123 0.000 0.940 13 K CB -0.148 32.317 32.500 -0.058 0.000 0.729 13 K HN 0.291 nan 8.250 nan 0.000 0.451 14 K N -0.168 120.099 120.400 -0.222 0.000 2.486 14 K HA -0.018 3.945 4.320 -0.594 0.000 0.194 14 K C 1.508 177.756 176.600 -0.586 0.000 1.033 14 K CA 0.577 56.711 56.287 -0.255 0.000 1.004 14 K CB 0.190 32.680 32.500 -0.018 0.000 0.798 14 K HN 0.212 nan 8.250 nan 0.000 0.495 15 C N -0.172 118.718 119.300 -0.683 0.000 2.935 15 C HA 0.230 4.334 4.460 -0.594 0.000 0.308 15 C C 2.147 176.725 174.990 -0.687 0.000 1.263 15 C CA -0.461 58.078 59.018 -0.797 0.000 1.738 15 C CB -0.304 26.795 27.740 -1.068 0.000 2.237 15 C HN 0.411 nan 8.230 nan 0.000 0.600 16 M N 1.933 121.136 119.600 -0.660 0.000 2.346 16 M HA -0.138 3.986 4.480 -0.594 0.000 0.263 16 M C 2.368 178.536 176.300 -0.220 0.000 1.064 16 M CA 1.689 56.784 55.300 -0.342 0.000 1.083 16 M CB -0.415 32.083 32.600 -0.170 0.000 1.399 16 M HN 0.504 nan 8.290 nan 0.000 0.435 17 A N -0.827 121.841 122.820 -0.254 0.000 2.015 17 A HA -0.137 3.826 4.320 -0.594 0.000 0.219 17 A C 1.977 179.440 177.584 -0.201 0.000 1.163 17 A CA 1.455 53.377 52.037 -0.191 0.000 0.646 17 A CB -0.532 18.355 19.000 -0.187 0.000 0.806 17 A HN 0.657 nan 8.150 nan 0.000 0.448 18 C N -2.133 116.996 119.300 -0.284 0.000 3.757 18 C HA 0.386 4.489 4.460 -0.594 0.000 0.358 18 C C 0.437 175.138 174.990 -0.483 0.000 1.484 18 C CA -0.681 58.117 59.018 -0.367 0.000 1.862 18 C CB -0.702 26.759 27.740 -0.465 0.000 2.654 18 C HN 0.548 nan 8.230 nan 0.000 0.699 19 H N 0.712 119.666 119.070 -0.194 0.000 2.747 19 H HA 0.604 4.847 4.556 -0.522 0.000 0.371 19 H C -0.503 174.826 175.328 0.002 0.000 1.161 19 H CA -0.198 55.781 56.048 -0.116 0.000 1.167 19 H CB 1.463 31.153 29.762 -0.120 0.000 1.732 19 H HN 0.054 nan 8.280 nan 0.000 0.544 20 R N 1.054 121.668 120.500 0.190 0.000 2.744 20 R HA 0.530 4.514 4.340 -0.594 0.000 0.279 20 R C -0.723 175.583 176.300 0.011 0.000 0.977 20 R CA -0.930 55.247 56.100 0.127 0.000 0.906 20 R CB 2.735 33.059 30.300 0.038 0.000 1.197 20 R HN 0.492 nan 8.270 nan 0.000 0.463 21 V N -2.264 117.546 119.914 -0.173 0.000 3.130 21 V HA 0.992 4.755 4.120 -0.594 0.000 0.310 21 V C 0.138 175.930 176.094 -0.503 0.000 1.158 21 V CA -0.126 61.848 62.300 -0.543 0.000 1.029 21 V CB 1.783 32.890 31.823 -1.193 0.000 1.057 21 V HN 1.025 nan 8.190 nan 0.000 0.436 22 G N 1.235 109.739 108.800 -0.493 0.000 2.434 22 G HA2 0.108 3.711 3.960 -0.594 0.000 0.671 22 G HA3 0.108 3.711 3.960 -0.594 0.000 0.671 22 G C -3.156 171.750 174.900 0.009 0.000 1.280 22 G CA -0.321 44.732 45.100 -0.079 0.000 0.975 22 G HN 1.038 nan 8.290 nan 0.000 0.510 23 P HA 0.270 nan 4.420 nan 0.000 0.267 23 P C -0.330 176.981 177.300 0.017 0.000 1.205 23 P CA 0.890 64.013 63.100 0.038 0.000 0.765 23 P CB 0.406 32.131 31.700 0.041 0.000 0.828 24 D N -0.614 119.795 120.400 0.015 0.000 2.751 24 D HA -0.182 4.101 4.640 -0.594 0.000 0.233 24 D C 0.303 176.605 176.300 0.005 0.000 1.149 24 D CA 1.159 55.166 54.000 0.012 0.000 0.682 24 D CB -1.303 39.505 40.800 0.013 0.000 1.068 24 D HN 0.596 nan 8.370 nan 0.000 0.429 25 A N 0.468 123.284 122.820 -0.008 0.000 2.440 25 A HA 0.321 4.285 4.320 -0.594 0.000 0.251 25 A C 0.749 178.332 177.584 -0.001 0.000 1.089 25 A CA 0.268 52.294 52.037 -0.017 0.000 0.779 25 A CB 0.764 19.731 19.000 -0.055 0.000 1.022 25 A HN 0.148 nan 8.150 nan 0.000 0.492 26 K N 1.836 122.239 120.400 0.005 0.000 2.185 26 K HA 0.316 4.279 4.320 -0.594 0.000 0.240 26 K C -0.507 176.105 176.600 0.019 0.000 0.983 26 K CA -1.034 55.263 56.287 0.016 0.000 0.873 26 K CB 0.879 33.389 32.500 0.016 0.000 1.118 26 K HN 0.721 nan 8.250 nan 0.000 0.441 27 N N 1.429 120.154 118.700 0.041 0.000 2.508 27 N HA 0.181 4.565 4.740 -0.594 0.000 0.264 27 N C -0.088 175.451 175.510 0.048 0.000 1.216 27 N CA 0.235 53.321 53.050 0.061 0.000 0.943 27 N CB 0.659 39.257 38.487 0.184 0.000 1.113 27 N HN 0.396 nan 8.380 nan 0.000 0.447 28 L N 0.180 121.416 121.223 0.022 0.000 2.931 28 L HA 0.338 4.322 4.340 -0.594 0.000 0.225 28 L C 1.752 178.641 176.870 0.032 0.000 1.998 28 L CA -0.663 54.175 54.840 -0.004 0.000 2.541 28 L CB -0.396 41.626 42.059 -0.061 0.000 2.490 28 L HN 0.117 nan 8.230 nan 0.000 0.610 29 V N 0.164 120.054 119.914 -0.040 0.000 2.490 29 V HA -0.041 3.723 4.120 -0.594 0.000 0.250 29 V C 0.907 177.030 176.094 0.048 0.000 1.061 29 V CA 1.575 63.871 62.300 -0.006 0.000 1.064 29 V CB -0.552 31.226 31.823 -0.076 0.000 0.670 29 V HN 0.660 nan 8.190 nan 0.000 0.461 30 G N -0.202 108.455 108.800 -0.238 0.000 2.511 30 G HA2 0.604 4.208 3.960 -0.594 0.000 0.318 30 G HA3 0.604 4.208 3.960 -0.594 0.000 0.318 30 G C -2.987 171.534 174.900 -0.631 0.000 1.210 30 G CA -1.398 43.365 45.100 -0.560 0.000 0.969 30 G HN 0.076 nan 8.290 nan 0.000 0.484 31 P HA 0.320 nan 4.420 nan 0.000 0.274 31 P C 0.106 177.342 177.300 -0.107 0.000 1.231 31 P CA -0.024 62.674 63.100 -0.671 0.000 0.790 31 P CB 1.117 32.317 31.700 -0.834 0.000 0.951 32 A N 2.736 125.519 122.820 -0.061 0.000 2.498 32 A HA 0.116 4.079 4.320 -0.594 0.000 0.239 32 A C 1.134 178.693 177.584 -0.040 0.000 1.068 32 A CA 0.041 52.072 52.037 -0.011 0.000 0.766 32 A CB -0.685 18.308 19.000 -0.011 0.000 1.003 32 A HN 0.617 nan 8.150 nan 0.000 0.497 33 L N 1.750 122.928 121.223 -0.076 0.000 2.728 33 L HA 0.089 4.072 4.340 -0.594 0.000 0.238 33 L C 0.461 177.239 176.870 -0.153 0.000 1.143 33 L CA -0.059 54.695 54.840 -0.145 0.000 0.937 33 L CB -0.143 41.797 42.059 -0.198 0.000 1.225 33 L HN 0.687 nan 8.230 nan 0.000 0.507 34 T N 0.762 115.233 114.554 -0.137 0.000 2.853 34 T HA 0.286 4.279 4.350 -0.594 0.000 0.298 34 T C 1.181 175.870 174.700 -0.019 0.000 0.978 34 T CA 0.784 62.827 62.100 -0.096 0.000 1.152 34 T CB 0.984 69.813 68.868 -0.066 0.000 0.914 34 T HN 0.542 nan 8.240 nan 0.000 0.539 35 G N 2.256 111.065 108.800 0.015 0.000 2.160 35 G HA2 -0.264 3.340 3.960 -0.594 0.000 0.251 35 G HA3 -0.264 3.340 3.960 -0.594 0.000 0.251 35 G C 0.984 175.903 174.900 0.031 0.000 1.008 35 G CA 0.255 45.372 45.100 0.028 0.000 0.724 35 G HN 0.713 nan 8.290 nan 0.000 0.514 36 V N 0.557 120.476 119.914 0.009 0.000 2.667 36 V HA 0.149 3.912 4.120 -0.594 0.000 0.252 36 V C 1.603 177.751 176.094 0.089 0.000 1.065 36 V CA 0.810 63.127 62.300 0.028 0.000 1.083 36 V CB -0.247 31.529 31.823 -0.079 0.000 0.692 36 V HN 0.405 nan 8.190 nan 0.000 0.468 37 I N 2.073 122.679 120.570 0.061 0.000 2.662 37 I HA 0.064 3.878 4.170 -0.594 0.000 0.285 37 I C 1.208 177.385 176.117 0.101 0.000 1.161 37 I CA 1.463 62.814 61.300 0.085 0.000 1.415 37 I CB -0.856 37.172 38.000 0.047 0.000 1.385 37 I HN 0.511 nan 8.210 nan 0.000 0.552 38 D N 3.046 123.527 120.400 0.135 0.000 3.028 38 D HA -0.231 4.052 4.640 -0.594 0.000 0.207 38 D C 0.674 177.074 176.300 0.168 0.000 1.100 38 D CA 1.075 55.149 54.000 0.123 0.000 0.995 38 D CB -0.416 40.422 40.800 0.064 0.000 1.108 38 D HN 0.699 nan 8.370 nan 0.000 0.421 39 R N 0.866 121.461 120.500 0.158 0.000 2.441 39 R HA 0.243 4.226 4.340 -0.594 0.000 0.284 39 R C 0.146 176.434 176.300 -0.020 0.000 1.070 39 R CA -0.401 55.770 56.100 0.118 0.000 1.047 39 R CB 0.679 31.054 30.300 0.125 0.000 1.016 39 R HN 0.317 nan 8.270 nan 0.000 0.477 40 Q N 2.694 122.391 119.800 -0.172 0.000 2.330 40 Q HA 0.126 4.110 4.340 -0.594 0.000 0.279 40 Q C -0.799 174.937 176.000 -0.439 0.000 1.024 40 Q CA -0.126 55.303 55.803 -0.623 0.000 0.900 40 Q CB 0.930 29.348 28.738 -0.533 0.000 1.221 40 Q HN 0.728 nan 8.270 nan 0.000 0.396 41 A N 3.004 125.430 122.820 -0.657 0.000 2.498 41 A HA 0.416 4.379 4.320 -0.594 0.000 0.239 41 A C 1.009 178.335 177.584 -0.429 0.000 1.068 41 A CA 0.537 52.306 52.037 -0.446 0.000 0.766 41 A CB -0.321 18.276 19.000 -0.671 0.000 1.003 41 A HN 1.362 nan 8.150 nan 0.000 0.497 42 G N 1.363 109.814 108.800 -0.580 0.000 2.198 42 G HA2 -0.159 3.444 3.960 -0.594 0.000 0.257 42 G HA3 -0.159 3.444 3.960 -0.594 0.000 0.257 42 G C 0.513 175.019 174.900 -0.656 0.000 1.042 42 G CA 1.290 45.587 45.100 -1.337 0.000 0.791 42 G HN 2.189 nan 8.290 nan 0.000 0.502 43 T N -3.818 110.608 114.554 -0.214 0.000 3.111 43 T HA 0.675 4.668 4.350 -0.594 0.000 0.284 43 T C 1.085 175.910 174.700 0.208 0.000 0.983 43 T CA 1.138 63.266 62.100 0.046 0.000 0.900 43 T CB 0.744 69.600 68.868 -0.020 0.000 1.132 43 T HN 1.698 nan 8.240 nan 0.000 0.531 44 A N 3.172 126.213 122.820 0.369 0.000 2.524 44 A HA 0.522 4.486 4.320 -0.594 0.000 0.250 44 A C -2.281 175.474 177.584 0.285 0.000 1.078 44 A CA -0.983 51.228 52.037 0.291 0.000 0.761 44 A CB -0.454 18.704 19.000 0.264 0.000 1.012 44 A HN 0.294 nan 8.150 nan 0.000 0.500 45 P HA 0.200 nan 4.420 nan 0.000 0.264 45 P C 1.167 178.558 177.300 0.151 0.000 1.183 45 P CA 1.764 64.951 63.100 0.146 0.000 0.763 45 P CB 0.531 32.289 31.700 0.097 0.000 0.807 46 G N 1.794 110.672 108.800 0.129 0.000 2.196 46 G HA2 -0.308 3.295 3.960 -0.594 0.000 0.268 46 G HA3 -0.308 3.295 3.960 -0.594 0.000 0.268 46 G C 0.023 174.975 174.900 0.087 0.000 0.975 46 G CA -0.184 44.971 45.100 0.091 0.000 0.648 46 G HN 0.527 nan 8.290 nan 0.000 0.538 47 F N 1.610 121.544 119.950 -0.026 0.000 2.385 47 F HA 0.622 4.810 4.527 -0.565 0.000 0.336 47 F C 0.063 175.759 175.800 -0.174 0.000 1.100 47 F CA -1.474 56.423 58.000 -0.172 0.000 1.116 47 F CB 0.907 39.683 39.000 -0.374 0.000 1.166 47 F HN -0.040 nan 8.300 nan 0.000 0.511 48 N N 5.944 124.008 118.700 -1.061 0.000 2.558 48 N HA 0.095 4.479 4.740 -0.594 0.000 0.233 48 N C -1.120 174.011 175.510 -0.632 0.000 1.038 48 N CA -0.091 52.598 53.050 -0.602 0.000 0.934 48 N CB 0.304 38.530 38.487 -0.435 0.000 1.175 48 N HN 0.518 nan 8.380 nan 0.000 0.512 49 Y N 0.291 120.573 120.300 -0.030 0.000 2.299 49 Y HA 0.071 4.253 4.550 -0.614 0.000 0.335 49 Y C 1.682 177.648 175.900 0.111 0.000 1.287 49 Y CA -0.378 57.849 58.100 0.213 0.000 1.424 49 Y CB 0.590 39.240 38.460 0.317 0.000 1.326 49 Y HN 0.335 nan 8.280 nan 0.000 0.567 50 S N 0.354 116.270 115.700 0.359 0.000 2.600 50 S HA 0.365 4.478 4.470 -0.594 0.000 0.265 50 S C 1.091 175.823 174.600 0.219 0.000 1.325 50 S CA -0.410 57.923 58.200 0.222 0.000 1.002 50 S CB 1.198 64.529 63.200 0.220 0.000 0.921 50 S HN 0.849 nan 8.310 nan 0.000 0.554 51 A N 1.520 124.428 122.820 0.147 0.000 1.933 51 A HA -0.043 3.920 4.320 -0.594 0.000 0.218 51 A C 2.037 179.726 177.584 0.176 0.000 1.175 51 A CA 1.205 53.326 52.037 0.141 0.000 0.628 51 A CB -0.818 18.238 19.000 0.093 0.000 0.814 51 A HN 0.857 nan 8.150 nan 0.000 0.444 52 I N 0.348 121.015 120.570 0.161 0.000 2.315 52 I HA -0.179 3.634 4.170 -0.594 0.000 0.248 52 I C 2.022 178.228 176.117 0.149 0.000 1.117 52 I CA 1.710 63.100 61.300 0.149 0.000 1.404 52 I CB -0.858 37.233 38.000 0.151 0.000 1.071 52 I HN 0.376 nan 8.210 nan 0.000 0.419 53 N N 0.450 119.269 118.700 0.199 0.000 2.142 53 N HA -0.258 4.126 4.740 -0.594 0.000 0.186 53 N C 2.069 177.589 175.510 0.018 0.000 1.023 53 N CA 1.340 54.492 53.050 0.171 0.000 0.852 53 N CB -0.485 38.200 38.487 0.330 0.000 0.998 53 N HN 0.511 nan 8.380 nan 0.000 0.424 54 H N 0.399 119.460 119.070 -0.016 0.000 2.321 54 H HA -0.017 4.181 4.556 -0.595 0.000 0.300 54 H C 1.638 176.908 175.328 -0.096 0.000 1.087 54 H CA 1.717 57.708 56.048 -0.094 0.000 1.319 54 H CB -0.020 29.744 29.762 0.003 0.000 1.379 54 H HN 0.267 nan 8.280 nan 0.000 0.501 55 A N 1.325 124.130 122.820 -0.025 0.000 1.933 55 A HA -0.083 3.881 4.320 -0.594 0.000 0.218 55 A C 2.734 180.216 177.584 -0.170 0.000 1.175 55 A CA 1.789 53.771 52.037 -0.091 0.000 0.628 55 A CB -1.055 17.965 19.000 0.034 0.000 0.814 55 A HN 0.599 nan 8.150 nan 0.000 0.444 56 A N -0.464 122.278 122.820 -0.129 0.000 1.902 56 A HA 0.103 4.067 4.320 -0.594 0.000 0.217 56 A C 2.406 179.792 177.584 -0.331 0.000 1.181 56 A CA 1.972 53.910 52.037 -0.165 0.000 0.623 56 A CB -1.361 17.515 19.000 -0.207 0.000 0.818 56 A HN 0.718 nan 8.150 nan 0.000 0.443 57 G N -0.588 107.964 108.800 -0.413 0.000 2.418 57 G HA2 -0.180 3.424 3.960 -0.594 0.000 0.217 57 G HA3 -0.180 3.424 3.960 -0.594 0.000 0.217 57 G C 1.364 176.032 174.900 -0.387 0.000 1.158 57 G CA 0.882 45.686 45.100 -0.493 0.000 0.771 57 G HN 0.488 nan 8.290 nan 0.000 0.545 58 E N 0.871 120.842 120.200 -0.383 0.000 2.204 58 E HA -0.056 3.938 4.350 -0.594 0.000 0.195 58 E C 2.642 179.112 176.600 -0.216 0.000 0.990 58 E CA 0.909 57.131 56.400 -0.296 0.000 0.821 58 E CB -0.255 29.248 29.700 -0.328 0.000 0.750 58 E HN 0.405 nan 8.360 nan 0.000 0.477 59 A N -0.149 122.541 122.820 -0.217 0.000 2.238 59 A HA 0.295 4.259 4.320 -0.594 0.000 0.208 59 A C 1.599 179.233 177.584 0.082 0.000 1.177 59 A CA 1.038 52.977 52.037 -0.164 0.000 0.804 59 A CB -0.021 18.865 19.000 -0.189 0.000 0.823 59 A HN 0.286 nan 8.150 nan 0.000 0.482 60 G N -1.816 107.007 108.800 0.039 0.000 2.192 60 G HA2 -0.118 3.485 3.960 -0.594 0.000 0.193 60 G HA3 -0.118 3.485 3.960 -0.594 0.000 0.193 60 G C -0.007 174.954 174.900 0.102 0.000 0.999 60 G CA -0.023 45.163 45.100 0.143 0.000 0.659 60 G HN 0.802 nan 8.290 nan 0.000 0.503 61 L N 3.243 124.262 121.223 -0.340 0.000 2.418 61 L HA 0.557 4.540 4.340 -0.594 0.000 0.274 61 L C 0.112 176.461 176.870 -0.868 0.000 1.135 61 L CA -0.363 53.957 54.840 -0.868 0.000 0.870 61 L CB -0.070 41.096 42.059 -1.488 0.000 1.154 61 L HN 0.286 nan 8.230 nan 0.000 0.462 62 H N 3.805 122.530 119.070 -0.574 0.000 2.572 62 H HA 0.165 4.363 4.556 -0.596 0.000 0.359 62 H C -1.138 173.908 175.328 -0.471 0.000 1.134 62 H CA -0.399 55.377 56.048 -0.453 0.000 1.187 62 H CB 0.886 30.529 29.762 -0.198 0.000 1.597 62 H HN 0.724 nan 8.280 nan 0.000 0.524 63 W N 3.430 124.698 121.300 -0.055 0.000 1.606 63 W HA 0.067 4.739 4.660 0.020 0.000 0.455 63 W C 0.697 177.194 176.519 -0.037 0.000 0.711 63 W CA -0.525 56.764 57.345 -0.094 0.000 1.876 63 W CB -0.151 29.220 29.460 -0.148 0.000 1.776 63 W HN 0.447 nan 8.180 nan 0.000 0.229 64 T N -1.063 113.599 114.554 0.181 0.000 2.860 64 T HA 0.073 4.067 4.350 -0.594 0.000 0.299 64 T C -0.930 173.853 174.700 0.139 0.000 1.045 64 T CA -1.386 60.793 62.100 0.131 0.000 1.071 64 T CB 1.338 70.264 68.868 0.097 0.000 0.985 64 T HN 0.048 nan 8.240 nan 0.000 0.537 65 P HA -0.137 nan 4.420 nan 0.000 0.216 65 P C 1.046 178.397 177.300 0.084 0.000 1.150 65 P CA 1.284 64.432 63.100 0.079 0.000 0.843 65 P CB 0.147 31.881 31.700 0.057 0.000 0.787 66 E N -0.145 120.109 120.200 0.091 0.000 2.077 66 E HA -0.140 3.853 4.350 -0.594 0.000 0.193 66 E C 2.029 178.698 176.600 0.116 0.000 0.989 66 E CA 1.046 57.506 56.400 0.099 0.000 0.800 66 E CB -0.951 28.812 29.700 0.105 0.000 0.746 66 E HN 0.239 nan 8.360 nan 0.000 0.452 67 N N 0.173 118.961 118.700 0.147 0.000 2.188 67 N HA -0.073 4.311 4.740 -0.594 0.000 0.184 67 N C 1.801 177.328 175.510 0.028 0.000 1.018 67 N CA 0.832 53.967 53.050 0.141 0.000 0.858 67 N CB -0.112 38.497 38.487 0.202 0.000 0.989 67 N HN 0.220 nan 8.380 nan 0.000 0.426 68 I N 0.716 121.363 120.570 0.127 0.000 2.252 68 I HA -0.192 3.622 4.170 -0.594 0.000 0.245 68 I C 1.829 177.950 176.117 0.006 0.000 1.102 68 I CA 0.646 61.950 61.300 0.007 0.000 1.385 68 I CB -0.159 37.816 38.000 -0.043 0.000 1.064 68 I HN 0.038 nan 8.210 nan 0.000 0.414 69 I N 1.295 121.879 120.570 0.023 0.000 2.226 69 I HA -0.258 3.555 4.170 -0.594 0.000 0.245 69 I C 2.769 178.894 176.117 0.014 0.000 1.100 69 I CA 1.750 63.066 61.300 0.026 0.000 1.374 69 I CB -1.340 36.687 38.000 0.046 0.000 1.057 69 I HN 0.189 nan 8.210 nan 0.000 0.413 70 A N -0.649 122.171 122.820 0.000 0.000 2.067 70 A HA -0.217 3.746 4.320 -0.594 0.000 0.217 70 A C 2.261 179.806 177.584 -0.064 0.000 1.156 70 A CA 0.797 52.857 52.037 0.039 0.000 0.683 70 A CB -0.735 18.387 19.000 0.203 0.000 0.808 70 A HN 0.497 nan 8.150 nan 0.000 0.455 71 Y N 0.374 120.368 120.300 -0.509 0.000 2.206 71 Y HA 0.002 4.124 4.550 -0.713 0.000 0.292 71 Y C 1.775 177.588 175.900 -0.144 0.000 1.123 71 Y CA 1.354 59.151 58.100 -0.505 0.000 1.142 71 Y CB -0.315 37.777 38.460 -0.613 0.000 1.006 71 Y HN 0.161 nan 8.280 nan 0.000 0.518 72 L N 1.391 122.497 121.223 -0.194 0.000 2.129 72 L HA -0.184 3.799 4.340 -0.594 0.000 0.212 72 L C -0.494 176.257 176.870 -0.198 0.000 1.087 72 L CA 1.459 56.156 54.840 -0.238 0.000 0.757 72 L CB -1.814 40.211 42.059 -0.058 0.000 0.896 72 L HN 0.288 nan 8.230 nan 0.000 0.434 73 P HA -0.105 nan 4.420 nan 0.000 0.223 73 P C -0.013 177.224 177.300 -0.104 0.000 1.151 73 P CA 1.401 64.445 63.100 -0.093 0.000 0.787 73 P CB 0.191 31.870 31.700 -0.033 0.000 0.788 74 D N -1.503 118.830 120.400 -0.111 0.000 2.491 74 D HA 0.141 4.424 4.640 -0.594 0.000 0.232 74 D C -2.329 173.928 176.300 -0.071 0.000 1.334 74 D CA -1.487 52.470 54.000 -0.072 0.000 0.909 74 D CB 0.832 41.636 40.800 0.007 0.000 1.513 74 D HN -0.216 nan 8.370 nan 0.000 0.514 75 P HA -0.131 nan 4.420 nan 0.000 0.215 75 P C 1.058 178.470 177.300 0.186 0.000 1.163 75 P CA 1.424 64.364 63.100 -0.267 0.000 0.894 75 P CB 0.377 31.881 31.700 -0.327 0.000 0.791 76 N N -0.911 117.870 118.700 0.135 0.000 2.069 76 N HA -0.161 4.223 4.740 -0.594 0.000 0.191 76 N C 1.794 177.413 175.510 0.182 0.000 1.031 76 N CA 1.305 54.456 53.050 0.169 0.000 0.852 76 N CB -0.609 37.943 38.487 0.109 0.000 1.018 76 N HN 0.030 nan 8.380 nan 0.000 0.423 77 A N 0.479 123.392 122.820 0.156 0.000 1.908 77 A HA -0.187 3.776 4.320 -0.594 0.000 0.218 77 A C 2.013 179.723 177.584 0.211 0.000 1.181 77 A CA 1.184 53.312 52.037 0.151 0.000 0.627 77 A CB -0.965 18.109 19.000 0.123 0.000 0.818 77 A HN 0.418 nan 8.150 nan 0.000 0.445 78 F N 0.498 120.548 119.950 0.167 0.000 2.102 78 F HA -0.126 4.090 4.527 -0.518 0.000 0.298 78 F C 1.948 177.910 175.800 0.269 0.000 1.105 78 F CA 1.811 59.956 58.000 0.241 0.000 1.239 78 F CB -0.272 38.940 39.000 0.353 0.000 0.991 78 F HN 0.138 nan 8.300 nan 0.000 0.474 79 L N -0.116 121.336 121.223 0.382 0.000 2.046 79 L HA -0.199 3.785 4.340 -0.594 0.000 0.208 79 L C 2.644 179.594 176.870 0.134 0.000 1.077 79 L CA 1.426 56.412 54.840 0.243 0.000 0.747 79 L CB -0.652 41.608 42.059 0.334 0.000 0.896 79 L HN 0.061 nan 8.230 nan 0.000 0.432 80 R N 0.056 120.633 120.500 0.127 0.000 2.081 80 R HA -0.188 3.796 4.340 -0.594 0.000 0.235 80 R C 2.355 178.680 176.300 0.042 0.000 1.131 80 R CA 1.401 57.553 56.100 0.087 0.000 0.960 80 R CB -0.226 30.124 30.300 0.083 0.000 0.856 80 R HN 0.265 nan 8.270 nan 0.000 0.436 81 K N 0.208 120.614 120.400 0.010 0.000 2.097 81 K HA -0.156 3.808 4.320 -0.594 0.000 0.205 81 K C 1.883 178.429 176.600 -0.091 0.000 1.050 81 K CA 1.178 57.440 56.287 -0.040 0.000 0.938 81 K CB -0.141 32.331 32.500 -0.047 0.000 0.718 81 K HN 0.046 nan 8.250 nan 0.000 0.442 82 F N 1.672 121.450 119.950 -0.285 0.000 2.102 82 F HA -0.167 4.019 4.527 -0.569 0.000 0.298 82 F C 1.710 177.425 175.800 -0.142 0.000 1.105 82 F CA 1.390 59.212 58.000 -0.297 0.000 1.239 82 F CB -0.074 38.660 39.000 -0.444 0.000 0.991 82 F HN -0.036 nan 8.300 nan 0.000 0.474 83 L N -0.384 120.888 121.223 0.081 0.000 2.056 83 L HA -0.174 3.809 4.340 -0.594 0.000 0.207 83 L C 2.771 179.645 176.870 0.007 0.000 1.078 83 L CA 1.063 55.944 54.840 0.068 0.000 0.749 83 L CB -1.093 41.036 42.059 0.117 0.000 0.901 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 A N -0.113 122.693 122.820 -0.022 0.000 1.877 84 A HA -0.230 3.734 4.320 -0.594 0.000 0.216 84 A C 1.909 179.440 177.584 -0.088 0.000 1.186 84 A CA 1.943 53.959 52.037 -0.036 0.000 0.620 84 A CB -0.553 18.430 19.000 -0.028 0.000 0.822 84 A HN 0.327 nan 8.150 nan 0.000 0.443 85 D N 0.057 120.366 120.400 -0.151 0.000 2.182 85 D HA -0.042 4.241 4.640 -0.594 0.000 0.201 85 D C 1.935 178.108 176.300 -0.212 0.000 0.986 85 D CA 1.409 55.296 54.000 -0.189 0.000 0.847 85 D CB -0.275 40.374 40.800 -0.252 0.000 0.942 85 D HN 0.445 nan 8.370 nan 0.000 0.467 86 A N -0.561 122.113 122.820 -0.244 0.000 2.208 86 A HA 0.388 4.352 4.320 -0.594 0.000 0.209 86 A C 1.732 179.300 177.584 -0.027 0.000 1.161 86 A CA 1.144 53.094 52.037 -0.146 0.000 0.782 86 A CB -0.078 18.831 19.000 -0.152 0.000 0.816 86 A HN 0.258 nan 8.150 nan 0.000 0.477 87 G N -1.657 107.089 108.800 -0.091 0.000 2.134 87 G HA2 -0.204 3.400 3.960 -0.594 0.000 0.209 87 G HA3 -0.204 3.400 3.960 -0.594 0.000 0.209 87 G C -0.050 174.613 174.900 -0.394 0.000 0.993 87 G CA 0.360 45.327 45.100 -0.222 0.000 0.669 87 G HN 0.725 nan 8.290 nan 0.000 0.519 88 H N -0.727 118.312 119.070 -0.052 0.000 2.591 88 H HA 0.622 4.823 4.556 -0.592 0.000 0.241 88 H C 1.700 177.021 175.328 -0.011 0.000 1.292 88 H CA 0.529 56.563 56.048 -0.022 0.000 1.022 88 H CB 0.505 30.261 29.762 -0.010 0.000 1.875 88 H HN 0.377 nan 8.280 nan 0.000 0.570 89 A N 0.974 123.818 122.820 0.040 0.000 1.940 89 A HA -0.245 3.719 4.320 -0.594 0.000 0.219 89 A C 2.170 179.781 177.584 0.045 0.000 1.176 89 A CA 1.806 53.862 52.037 0.032 0.000 0.631 89 A CB -0.203 18.798 19.000 0.001 0.000 0.814 89 A HN 0.762 nan 8.150 nan 0.000 0.446 90 E N -0.134 120.091 120.200 0.042 0.000 2.267 90 E HA -0.255 3.738 4.350 -0.594 0.000 0.197 90 E C 1.412 178.050 176.600 0.063 0.000 0.998 90 E CA 1.349 57.776 56.400 0.044 0.000 0.830 90 E CB -0.385 29.336 29.700 0.035 0.000 0.751 90 E HN 0.802 nan 8.360 nan 0.000 0.491 91 Q N 0.008 119.861 119.800 0.088 0.000 2.360 91 Q HA 0.233 4.216 4.340 -0.594 0.000 0.202 91 Q C 1.060 177.112 176.000 0.088 0.000 0.915 91 Q CA 0.405 56.263 55.803 0.092 0.000 0.943 91 Q CB 0.781 29.583 28.738 0.108 0.000 1.064 91 Q HN 0.358 nan 8.270 nan 0.000 0.511 92 A N 0.521 123.389 122.820 0.080 0.000 2.460 92 A HA 0.110 4.073 4.320 -0.594 0.000 0.258 92 A C 1.246 178.872 177.584 0.070 0.000 1.300 92 A CA -0.153 51.932 52.037 0.080 0.000 0.913 92 A CB 0.139 19.182 19.000 0.072 0.000 1.031 92 A HN 0.085 nan 8.150 nan 0.000 0.512 93 K N -0.071 120.367 120.400 0.064 0.000 2.305 93 K HA 0.089 4.052 4.320 -0.594 0.000 0.199 93 K C 1.311 177.947 176.600 0.060 0.000 1.047 93 K CA 0.500 56.820 56.287 0.055 0.000 0.976 93 K CB 0.212 32.739 32.500 0.046 0.000 0.765 93 K HN 0.456 nan 8.250 nan 0.000 0.474 94 G N 0.482 109.325 108.800 0.071 0.000 2.535 94 G HA2 0.187 3.791 3.960 -0.594 0.000 0.282 94 G HA3 0.187 3.791 3.960 -0.594 0.000 0.282 94 G C -0.799 174.154 174.900 0.088 0.000 1.350 94 G CA -0.402 44.743 45.100 0.076 0.000 1.039 94 G HN 0.077 nan 8.290 nan 0.000 0.509 95 S N -2.228 113.529 115.700 0.095 0.000 2.548 95 S HA 0.576 4.690 4.470 -0.594 0.000 0.286 95 S C -0.141 174.539 174.600 0.134 0.000 1.098 95 S CA -0.390 57.874 58.200 0.107 0.000 0.930 95 S CB 1.773 65.024 63.200 0.084 0.000 1.070 95 S HN 0.789 nan 8.310 nan 0.000 0.480 96 T N 1.895 116.547 114.554 0.162 0.000 2.899 96 T HA 0.321 4.314 4.350 -0.594 0.000 0.295 96 T C 1.028 175.831 174.700 0.172 0.000 1.033 96 T CA -0.112 62.111 62.100 0.204 0.000 1.084 96 T CB 0.413 69.442 68.868 0.267 0.000 0.979 96 T HN 0.717 nan 8.240 nan 0.000 0.532 97 K N 2.452 122.967 120.400 0.192 0.000 2.432 97 K HA 0.115 4.078 4.320 -0.594 0.000 0.196 97 K C 0.922 177.607 176.600 0.142 0.000 1.038 97 K CA 0.348 56.727 56.287 0.153 0.000 0.986 97 K CB -0.009 32.592 32.500 0.167 0.000 0.782 97 K HN 0.556 nan 8.250 nan 0.000 0.485 98 M N 2.187 121.891 119.600 0.173 0.000 2.264 98 M HA 0.057 4.180 4.480 -0.594 0.000 0.340 98 M C -0.865 175.511 176.300 0.126 0.000 1.420 98 M CA 0.018 55.410 55.300 0.153 0.000 1.254 98 M CB 0.540 33.263 32.600 0.205 0.000 1.575 98 M HN -0.255 nan 8.290 nan 0.000 0.452 99 V N 7.433 127.416 119.914 0.115 0.000 2.154 99 V HA 0.360 4.124 4.120 -0.594 0.000 0.265 99 V C -0.815 175.377 176.094 0.163 0.000 1.293 99 V CA -0.180 62.179 62.300 0.098 0.000 1.205 99 V CB -0.931 30.935 31.823 0.071 0.000 1.306 99 V HN 0.749 nan 8.190 nan 0.000 0.479 100 F N 2.258 122.184 119.950 -0.040 0.000 2.672 100 F HA 0.612 4.769 4.527 -0.616 0.000 0.311 100 F C -0.880 174.867 175.800 -0.088 0.000 1.113 100 F CA -0.743 57.223 58.000 -0.057 0.000 0.996 100 F CB 1.699 40.666 39.000 -0.055 0.000 1.286 100 F HN 0.099 nan 8.300 nan 0.000 0.441 101 K N 5.615 125.569 120.400 -0.744 0.000 2.426 101 K HA 0.631 4.595 4.320 -0.594 0.000 0.251 101 K C -1.786 174.448 176.600 -0.610 0.000 0.941 101 K CA -1.005 54.996 56.287 -0.476 0.000 0.808 101 K CB 2.852 35.162 32.500 -0.317 0.000 1.265 101 K HN 0.691 nan 8.250 nan 0.000 0.432 102 L N 4.904 125.976 121.223 -0.252 0.000 2.462 102 L HA 0.305 4.289 4.340 -0.594 0.000 0.255 102 L C -1.930 174.886 176.870 -0.091 0.000 1.076 102 L CA -1.904 52.861 54.840 -0.126 0.000 0.920 102 L CB 1.357 43.447 42.059 0.053 0.000 1.214 102 L HN 0.497 nan 8.230 nan 0.000 0.472 103 P HA -0.127 nan 4.420 nan 0.000 0.217 103 P C 0.249 177.529 177.300 -0.032 0.000 1.151 103 P CA 0.555 63.616 63.100 -0.065 0.000 0.828 103 P CB 0.133 31.789 31.700 -0.073 0.000 0.788 104 D N 0.903 121.287 120.400 -0.027 0.000 2.472 104 D HA -0.096 4.188 4.640 -0.594 0.000 0.248 104 D C 1.143 177.445 176.300 0.004 0.000 1.174 104 D CA 0.280 54.275 54.000 -0.008 0.000 0.883 104 D CB 0.846 41.643 40.800 -0.005 0.000 1.149 104 D HN 0.151 nan 8.370 nan 0.000 0.488 105 E N 2.899 123.103 120.200 0.008 0.000 2.085 105 E HA -0.296 3.697 4.350 -0.594 0.000 0.194 105 E C 1.546 178.159 176.600 0.021 0.000 0.994 105 E CA 1.150 57.560 56.400 0.017 0.000 0.801 105 E CB 0.175 29.886 29.700 0.018 0.000 0.743 105 E HN 0.439 nan 8.360 nan 0.000 0.453 106 Q N 0.965 120.776 119.800 0.019 0.000 2.050 106 Q HA -0.184 3.799 4.340 -0.594 0.000 0.202 106 Q C 1.746 177.763 176.000 0.028 0.000 0.980 106 Q CA 2.041 57.858 55.803 0.022 0.000 0.840 106 Q CB -0.065 28.684 28.738 0.018 0.000 0.898 106 Q HN 0.352 nan 8.270 nan 0.000 0.424 107 E N -0.397 119.818 120.200 0.026 0.000 2.118 107 E HA -0.207 3.787 4.350 -0.594 0.000 0.195 107 E C 2.179 178.807 176.600 0.047 0.000 0.992 107 E CA 0.994 57.415 56.400 0.035 0.000 0.804 107 E CB -0.091 29.628 29.700 0.032 0.000 0.741 107 E HN 0.300 nan 8.360 nan 0.000 0.458 108 R N 0.860 121.384 120.500 0.040 0.000 2.073 108 R HA -0.105 3.879 4.340 -0.594 0.000 0.234 108 R C 2.336 178.666 176.300 0.051 0.000 1.134 108 R CA 1.262 57.388 56.100 0.044 0.000 0.952 108 R CB -0.082 30.236 30.300 0.030 0.000 0.850 108 R HN 0.045 nan 8.270 nan 0.000 0.433 109 K N 0.293 120.720 120.400 0.045 0.000 2.063 109 K HA -0.147 3.816 4.320 -0.594 0.000 0.208 109 K C 1.624 178.259 176.600 0.059 0.000 1.048 109 K CA 1.556 57.872 56.287 0.048 0.000 0.928 109 K CB -0.068 32.455 32.500 0.039 0.000 0.713 109 K HN 0.182 nan 8.250 nan 0.000 0.442 110 D N 0.543 120.979 120.400 0.060 0.000 2.117 110 D HA -0.129 4.154 4.640 -0.594 0.000 0.198 110 D C 1.936 178.305 176.300 0.114 0.000 0.982 110 D CA 0.768 54.812 54.000 0.073 0.000 0.828 110 D CB -0.375 40.456 40.800 0.053 0.000 0.967 110 D HN -0.059 nan 8.370 nan 0.000 0.464 111 V N 0.673 120.659 119.914 0.119 0.000 2.515 111 V HA -0.177 3.587 4.120 -0.594 0.000 0.250 111 V C 2.337 178.550 176.094 0.199 0.000 1.058 111 V CA 1.107 63.521 62.300 0.189 0.000 1.064 111 V CB -0.058 31.870 31.823 0.175 0.000 0.675 111 V HN -0.005 nan 8.190 nan 0.000 0.461 112 V N 0.340 120.326 119.914 0.121 0.000 2.427 112 V HA -0.148 3.615 4.120 -0.594 0.000 0.248 112 V C 2.748 178.893 176.094 0.085 0.000 1.051 112 V CA 1.794 64.145 62.300 0.085 0.000 1.048 112 V CB -1.000 30.857 31.823 0.057 0.000 0.666 112 V HN 0.622 nan 8.190 nan 0.000 0.456 113 A N -0.832 122.046 122.820 0.097 0.000 1.933 113 A HA -0.265 3.698 4.320 -0.594 0.000 0.218 113 A C 2.149 179.797 177.584 0.107 0.000 1.175 113 A CA 2.019 54.104 52.037 0.081 0.000 0.628 113 A CB -0.692 18.354 19.000 0.076 0.000 0.814 113 A HN 0.643 nan 8.150 nan 0.000 0.444 114 Y N 0.430 120.748 120.300 0.030 0.000 2.200 114 Y HA -0.079 4.105 4.550 -0.610 0.000 0.290 114 Y C 1.881 177.835 175.900 0.091 0.000 1.137 114 Y CA 1.610 59.735 58.100 0.042 0.000 1.163 114 Y CB -0.337 38.148 38.460 0.042 0.000 0.988 114 Y HN 0.199 nan 8.280 nan 0.000 0.518 115 L N 0.148 121.370 121.223 -0.002 0.000 2.131 115 L HA -0.222 3.761 4.340 -0.594 0.000 0.210 115 L C 2.262 179.119 176.870 -0.021 0.000 1.092 115 L CA 1.467 56.267 54.840 -0.067 0.000 0.759 115 L CB -0.485 41.559 42.059 -0.025 0.000 0.903 115 L HN 0.152 nan 8.230 nan 0.000 0.435 116 K N -0.152 120.233 120.400 -0.026 0.000 2.280 116 K HA -0.177 3.787 4.320 -0.594 0.000 0.202 116 K C 1.962 178.501 176.600 -0.102 0.000 1.047 116 K CA 0.920 57.185 56.287 -0.037 0.000 0.942 116 K CB -0.067 32.422 32.500 -0.020 0.000 0.739 116 K HN 0.456 nan 8.250 nan 0.000 0.457 117 Q N -0.592 119.086 119.800 -0.203 0.000 2.369 117 Q HA -0.061 3.923 4.340 -0.594 0.000 0.206 117 Q C 0.567 176.213 176.000 -0.591 0.000 0.963 117 Q CA 0.873 56.424 55.803 -0.420 0.000 0.894 117 Q CB 0.157 28.525 28.738 -0.616 0.000 0.965 117 Q HN 0.293 nan 8.270 nan 0.000 0.475 118 F N -0.470 119.334 119.950 -0.244 0.000 2.647 118 F HA 0.254 4.424 4.527 -0.596 0.000 0.300 118 F C 0.174 175.894 175.800 -0.133 0.000 1.106 118 F CA -0.290 57.587 58.000 -0.206 0.000 1.313 118 F CB 0.988 39.822 39.000 -0.278 0.000 1.007 118 F HN -0.285 nan 8.300 nan 0.000 0.536 119 S N -0.526 115.177 115.700 0.005 0.000 2.549 119 S HA 0.564 4.677 4.470 -0.594 0.000 0.280 119 S C -2.178 172.410 174.600 -0.019 0.000 1.109 119 S CA -1.151 57.053 58.200 0.007 0.000 0.905 119 S CB 1.692 64.903 63.200 0.017 0.000 1.081 119 S HN -0.165 nan 8.310 nan 0.000 0.477 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 120 P CB 0.000 31.697 31.700 -0.005 0.000 0.726