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 1ufy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRGIRGAIT VEEDTPEAIH QATRELLLKM LEANGIQSYE ELAAVIFTVT DATA SEQUENCE EDLTSAFPAE AARQIGMHRV PLLSAREVPV PGSLPRVIRV LALWNTDTPQ DATA SEQUENCE DRVRHVYLRE AVRLRPDLES A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 V N 1.840 121.714 119.914 -0.065 0.000 2.735 2 V HA 0.790 4.910 4.120 0.000 0.000 0.310 2 V C -0.684 175.388 176.094 -0.037 0.000 1.061 2 V CA -0.677 61.593 62.300 -0.049 0.000 0.913 2 V CB 2.278 34.099 31.823 -0.004 0.000 1.005 2 V HN 0.842 nan 8.190 nan 0.000 0.428 3 R N 2.007 122.499 120.500 -0.014 0.000 2.480 3 R HA 0.561 4.901 4.340 0.000 0.000 0.306 3 R C 0.139 176.545 176.300 0.176 0.000 0.958 3 R CA -0.449 55.690 56.100 0.065 0.000 0.861 3 R CB 1.967 32.291 30.300 0.039 0.000 1.171 3 R HN 0.932 nan 8.270 nan 0.000 0.445 4 G N 2.642 111.536 108.800 0.157 0.000 2.483 4 G HA2 0.445 4.406 3.960 0.000 0.000 0.248 4 G HA3 0.445 4.406 3.960 0.000 0.000 0.248 4 G C -0.080 174.980 174.900 0.267 0.000 1.248 4 G CA -0.419 44.783 45.100 0.170 0.000 0.838 4 G HN 0.477 nan 8.290 nan 0.000 0.566 5 I N 1.793 122.488 120.570 0.209 0.000 2.418 5 I HA 0.372 4.542 4.170 0.000 0.000 0.287 5 I C -0.089 176.150 176.117 0.204 0.000 1.008 5 I CA -0.974 60.460 61.300 0.224 0.000 1.104 5 I CB 1.882 39.898 38.000 0.027 0.000 1.264 5 I HN 0.173 nan 8.210 nan 0.000 0.438 6 R N 3.584 124.334 120.500 0.416 0.000 2.428 6 R HA 0.759 5.099 4.340 0.000 0.000 0.294 6 R C -0.090 176.216 176.300 0.010 0.000 1.000 6 R CA -0.574 55.611 56.100 0.142 0.000 0.960 6 R CB 1.934 32.290 30.300 0.095 0.000 1.076 6 R HN 0.893 nan 8.270 nan 0.000 0.475 7 G N -0.405 108.274 108.800 -0.202 0.000 2.642 7 G HA2 0.755 4.715 3.960 0.000 0.000 0.293 7 G HA3 0.755 4.715 3.960 0.000 0.000 0.293 7 G C -1.662 172.921 174.900 -0.529 0.000 1.341 7 G CA -0.338 44.534 45.100 -0.380 0.000 0.916 7 G HN 0.649 nan 8.290 nan 0.000 0.474 8 A N -0.101 122.351 122.820 -0.612 0.000 2.604 8 A HA 0.836 5.157 4.320 0.000 0.000 0.295 8 A C -1.556 175.929 177.584 -0.165 0.000 1.067 8 A CA -0.508 51.322 52.037 -0.345 0.000 0.683 8 A CB 1.563 20.366 19.000 -0.328 0.000 1.281 8 A HN 1.480 nan 8.150 nan 0.000 0.407 9 I N 0.656 121.190 120.570 -0.059 0.000 2.918 9 I HA 0.653 4.823 4.170 0.000 0.000 0.301 9 I C -0.213 175.906 176.117 0.004 0.000 1.312 9 I CA -0.241 61.050 61.300 -0.014 0.000 1.007 9 I CB 2.577 40.570 38.000 -0.012 0.000 1.281 9 I HN 0.948 nan 8.210 nan 0.000 0.440 10 T N 3.429 117.990 114.554 0.013 0.000 2.945 10 T HA 0.783 5.133 4.350 0.000 0.000 0.286 10 T C -0.375 174.327 174.700 0.003 0.000 1.025 10 T CA -0.581 61.525 62.100 0.011 0.000 1.039 10 T CB 1.705 70.583 68.868 0.017 0.000 1.068 10 T HN 0.605 nan 8.240 nan 0.000 0.497 11 V N -1.501 118.411 119.914 -0.004 0.000 3.074 11 V HA 0.674 4.794 4.120 0.000 0.000 0.314 11 V C 0.410 176.497 176.094 -0.011 0.000 1.117 11 V CA -0.953 61.340 62.300 -0.011 0.000 1.014 11 V CB 1.680 33.490 31.823 -0.022 0.000 1.057 11 V HN 0.819 nan 8.190 nan 0.000 0.438 12 E N 0.236 120.428 120.200 -0.013 0.000 2.474 12 E HA 0.202 4.552 4.350 0.000 0.000 0.194 12 E C 0.177 176.766 176.600 -0.019 0.000 1.041 12 E CA 0.791 57.183 56.400 -0.013 0.000 0.874 12 E CB 0.081 29.775 29.700 -0.010 0.000 0.914 12 E HN 0.961 nan 8.360 nan 0.000 0.498 13 E N -1.064 119.120 120.200 -0.027 0.000 2.392 13 E HA 0.323 4.673 4.350 0.000 0.000 0.279 13 E C -1.423 175.148 176.600 -0.048 0.000 0.964 13 E CA -0.798 55.581 56.400 -0.034 0.000 0.777 13 E CB 1.307 30.987 29.700 -0.034 0.000 1.249 13 E HN -0.099 nan 8.360 nan 0.000 0.449 14 D N 2.246 122.614 120.400 -0.052 0.000 2.619 14 D HA 0.155 4.795 4.640 0.000 0.000 0.224 14 D C -0.972 175.277 176.300 -0.086 0.000 1.133 14 D CA 0.215 54.173 54.000 -0.070 0.000 1.017 14 D CB -0.010 40.751 40.800 -0.065 0.000 1.077 14 D HN 0.530 nan 8.370 nan 0.000 0.503 15 T N -0.549 113.945 114.554 -0.099 0.000 2.907 15 T HA 0.495 4.845 4.350 0.000 0.000 0.292 15 T C -2.115 172.474 174.700 -0.185 0.000 1.043 15 T CA -1.921 60.109 62.100 -0.117 0.000 1.003 15 T CB 2.155 70.971 68.868 -0.086 0.000 1.084 15 T HN -0.238 nan 8.240 nan 0.000 0.483 16 P HA -0.117 nan 4.420 nan 0.000 0.216 16 P C 1.677 178.723 177.300 -0.422 0.000 1.153 16 P CA 1.032 63.849 63.100 -0.470 0.000 0.848 16 P CB 0.122 31.599 31.700 -0.370 0.000 0.787 17 E N 0.308 120.401 120.200 -0.179 0.000 2.085 17 E HA -0.191 4.160 4.350 0.000 0.000 0.194 17 E C 1.961 178.525 176.600 -0.061 0.000 0.994 17 E CA 1.839 58.197 56.400 -0.071 0.000 0.801 17 E CB -1.459 28.221 29.700 -0.033 0.000 0.743 17 E HN 0.176 nan 8.360 nan 0.000 0.453 18 A N 1.675 124.446 122.820 -0.081 0.000 1.873 18 A HA -0.032 4.288 4.320 0.000 0.000 0.215 18 A C 2.468 180.019 177.584 -0.055 0.000 1.186 18 A CA 1.227 53.231 52.037 -0.055 0.000 0.616 18 A CB -0.671 18.297 19.000 -0.054 0.000 0.823 18 A HN 0.203 nan 8.150 nan 0.000 0.442 19 I N -1.039 119.465 120.570 -0.109 0.000 2.226 19 I HA -0.281 3.889 4.170 0.000 0.000 0.245 19 I C 2.425 178.540 176.117 -0.003 0.000 1.100 19 I CA 1.634 62.882 61.300 -0.087 0.000 1.374 19 I CB -0.588 37.323 38.000 -0.148 0.000 1.057 19 I HN 0.470 nan 8.210 nan 0.000 0.413 20 H N -0.421 118.621 119.070 -0.047 0.000 2.357 20 H HA -0.184 4.373 4.556 0.000 0.000 0.301 20 H C 2.291 177.600 175.328 -0.032 0.000 1.082 20 H CA 0.916 56.937 56.048 -0.046 0.000 1.342 20 H CB 0.049 29.789 29.762 -0.036 0.000 1.389 20 H HN 0.287 nan 8.280 nan 0.000 0.511 21 Q N 1.351 121.209 119.800 0.097 0.000 2.061 21 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 21 Q C 2.510 178.531 176.000 0.034 0.000 0.984 21 Q CA 1.575 57.408 55.803 0.051 0.000 0.846 21 Q CB -0.260 28.497 28.738 0.031 0.000 0.902 21 Q HN 0.484 nan 8.270 nan 0.000 0.421 22 A N -0.084 122.751 122.820 0.024 0.000 1.902 22 A HA -0.149 4.171 4.320 0.000 0.000 0.217 22 A C 2.302 179.900 177.584 0.023 0.000 1.181 22 A CA 2.037 54.084 52.037 0.017 0.000 0.623 22 A CB -0.873 18.131 19.000 0.007 0.000 0.818 22 A HN 0.507 nan 8.150 nan 0.000 0.443 23 T N -0.329 114.243 114.554 0.030 0.000 2.737 23 T HA -0.123 4.227 4.350 0.000 0.000 0.265 23 T C 2.065 176.788 174.700 0.038 0.000 1.038 23 T CA 1.467 63.590 62.100 0.038 0.000 1.144 23 T CB -0.234 68.632 68.868 -0.002 0.000 0.866 23 T HN 0.516 nan 8.240 nan 0.000 0.434 24 R N 0.850 121.365 120.500 0.025 0.000 2.083 24 R HA -0.111 4.229 4.340 0.000 0.000 0.237 24 R C 2.597 178.909 176.300 0.021 0.000 1.137 24 R CA 1.615 57.726 56.100 0.019 0.000 0.951 24 R CB -0.291 30.019 30.300 0.018 0.000 0.851 24 R HN 0.550 nan 8.270 nan 0.000 0.434 25 E N 0.867 121.079 120.200 0.019 0.000 2.058 25 E HA -0.230 4.120 4.350 0.000 0.000 0.194 25 E C 1.982 178.585 176.600 0.006 0.000 0.997 25 E CA 1.154 57.562 56.400 0.013 0.000 0.801 25 E CB -0.030 29.677 29.700 0.012 0.000 0.746 25 E HN 0.134 nan 8.360 nan 0.000 0.450 26 L N 0.955 122.182 121.223 0.006 0.000 2.017 26 L HA -0.153 4.187 4.340 0.000 0.000 0.208 26 L C 2.226 179.086 176.870 -0.017 0.000 1.073 26 L CA 1.561 56.395 54.840 -0.009 0.000 0.745 26 L CB -0.515 41.539 42.059 -0.007 0.000 0.894 26 L HN 0.242 nan 8.230 nan 0.000 0.432 27 L N -1.186 120.039 121.223 0.002 0.000 2.012 27 L HA -0.270 4.070 4.340 0.000 0.000 0.210 27 L C 2.559 179.407 176.870 -0.038 0.000 1.073 27 L CA 1.535 56.361 54.840 -0.023 0.000 0.748 27 L CB -0.599 41.458 42.059 -0.003 0.000 0.891 27 L HN 0.314 nan 8.230 nan 0.000 0.431 28 L N -0.558 120.660 121.223 -0.008 0.000 2.083 28 L HA -0.223 4.117 4.340 0.000 0.000 0.209 28 L C 2.625 179.483 176.870 -0.020 0.000 1.083 28 L CA 1.355 56.197 54.840 0.003 0.000 0.752 28 L CB -0.404 41.667 42.059 0.021 0.000 0.899 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 K N -0.441 119.944 120.400 -0.024 0.000 2.097 29 K HA -0.127 4.193 4.320 0.000 0.000 0.205 29 K C 2.142 178.707 176.600 -0.058 0.000 1.050 29 K CA 1.261 57.530 56.287 -0.031 0.000 0.938 29 K CB -0.116 32.373 32.500 -0.018 0.000 0.718 29 K HN 0.253 nan 8.250 nan 0.000 0.442 30 M N 0.668 120.222 119.600 -0.078 0.000 2.117 30 M HA -0.184 4.296 4.480 0.000 0.000 0.262 30 M C 2.070 178.262 176.300 -0.180 0.000 1.065 30 M CA 1.613 56.840 55.300 -0.122 0.000 1.114 30 M CB -0.333 32.189 32.600 -0.130 0.000 1.361 30 M HN 0.106 nan 8.290 nan 0.000 0.408 31 L N -0.686 120.442 121.223 -0.158 0.000 2.027 31 L HA -0.173 4.167 4.340 0.000 0.000 0.206 31 L C 2.623 179.400 176.870 -0.155 0.000 1.074 31 L CA 1.270 55.997 54.840 -0.189 0.000 0.745 31 L CB -0.868 41.136 42.059 -0.091 0.000 0.898 31 L HN 0.193 nan 8.230 nan 0.000 0.433 32 E N 0.097 120.244 120.200 -0.088 0.000 2.077 32 E HA -0.196 4.154 4.350 0.000 0.000 0.193 32 E C 2.297 178.855 176.600 -0.069 0.000 0.989 32 E CA 1.019 57.383 56.400 -0.060 0.000 0.800 32 E CB -0.660 29.021 29.700 -0.032 0.000 0.746 32 E HN 0.623 nan 8.360 nan 0.000 0.452 33 A N 1.299 124.071 122.820 -0.080 0.000 2.024 33 A HA -0.171 4.149 4.320 0.000 0.000 0.220 33 A C 1.901 179.435 177.584 -0.083 0.000 1.164 33 A CA 1.522 53.519 52.037 -0.068 0.000 0.643 33 A CB -0.393 18.568 19.000 -0.065 0.000 0.806 33 A HN 0.322 nan 8.150 nan 0.000 0.451 34 N N -1.211 117.393 118.700 -0.160 0.000 2.236 34 N HA 0.138 4.878 4.740 0.000 0.000 0.196 34 N C 0.970 176.419 175.510 -0.103 0.000 1.114 34 N CA 0.835 53.769 53.050 -0.194 0.000 0.859 34 N CB 0.508 38.654 38.487 -0.570 0.000 0.982 34 N HN 0.580 nan 8.380 nan 0.000 0.493 35 G N 1.803 110.558 108.800 -0.076 0.000 2.198 35 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 35 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 35 G C 0.105 175.008 174.900 0.004 0.000 1.025 35 G CA -0.134 44.964 45.100 -0.003 0.000 0.769 35 G HN 0.313 nan 8.290 nan 0.000 0.507 36 I N -0.001 120.504 120.570 -0.109 0.000 2.588 36 I HA 0.100 4.270 4.170 0.000 0.000 0.283 36 I C 1.579 177.696 176.117 -0.000 0.000 1.119 36 I CA 0.291 61.544 61.300 -0.077 0.000 1.419 36 I CB 1.066 38.892 38.000 -0.291 0.000 1.394 36 I HN 0.249 nan 8.210 nan 0.000 0.562 37 Q N 2.888 122.718 119.800 0.050 0.000 2.378 37 Q HA 0.162 4.502 4.340 0.000 0.000 0.216 37 Q C 0.192 176.204 176.000 0.020 0.000 0.892 37 Q CA 0.174 55.997 55.803 0.033 0.000 0.931 37 Q CB 0.952 29.716 28.738 0.045 0.000 1.086 37 Q HN 0.674 nan 8.270 nan 0.000 0.528 38 S N -1.315 114.418 115.700 0.055 0.000 2.533 38 S HA 0.252 4.722 4.470 0.000 0.000 0.271 38 S C -0.368 174.334 174.600 0.169 0.000 1.143 38 S CA -0.637 57.590 58.200 0.046 0.000 0.891 38 S CB 0.649 63.876 63.200 0.044 0.000 1.105 38 S HN 0.122 nan 8.310 nan 0.000 0.468 39 Y N 2.016 122.322 120.300 0.010 0.000 2.403 39 Y HA -0.022 4.529 4.550 0.000 0.000 0.291 39 Y C 2.013 177.932 175.900 0.033 0.000 1.143 39 Y CA 1.104 59.210 58.100 0.011 0.000 1.257 39 Y CB -0.689 37.780 38.460 0.015 0.000 0.984 39 Y HN 0.749 nan 8.280 nan 0.000 0.550 40 E N 0.075 120.386 120.200 0.185 0.000 2.333 40 E HA -0.179 4.171 4.350 0.000 0.000 0.198 40 E C 1.572 178.254 176.600 0.137 0.000 1.007 40 E CA 0.883 57.362 56.400 0.130 0.000 0.845 40 E CB -0.141 29.613 29.700 0.090 0.000 0.766 40 E HN 0.602 nan 8.360 nan 0.000 0.507 41 E N 0.294 120.599 120.200 0.175 0.000 2.418 41 E HA -0.038 4.312 4.350 0.000 0.000 0.197 41 E C 0.065 176.827 176.600 0.270 0.000 1.026 41 E CA 0.213 56.763 56.400 0.249 0.000 0.862 41 E CB 0.126 30.049 29.700 0.372 0.000 0.799 41 E HN 0.239 nan 8.360 nan 0.000 0.518 42 L N 0.859 122.181 121.223 0.166 0.000 2.260 42 L HA 0.223 4.563 4.340 0.000 0.000 0.289 42 L C 1.219 178.138 176.870 0.083 0.000 1.057 42 L CA -0.593 54.313 54.840 0.110 0.000 0.811 42 L CB 1.242 43.306 42.059 0.009 0.000 1.184 42 L HN 0.020 nan 8.230 nan 0.000 0.429 43 A N 3.760 126.631 122.820 0.084 0.000 1.877 43 A HA 0.319 4.639 4.320 0.000 0.000 0.216 43 A C 0.986 178.584 177.584 0.025 0.000 1.186 43 A CA 1.588 53.656 52.037 0.051 0.000 0.620 43 A CB -0.067 18.961 19.000 0.047 0.000 0.822 43 A HN 0.828 nan 8.150 nan 0.000 0.443 44 A N -3.118 119.705 122.820 0.005 0.000 2.567 44 A HA 0.545 4.866 4.320 0.000 0.000 0.291 44 A C -1.467 176.073 177.584 -0.073 0.000 1.048 44 A CA -0.127 51.896 52.037 -0.024 0.000 0.661 44 A CB 0.495 19.485 19.000 -0.017 0.000 1.288 44 A HN 0.741 nan 8.150 nan 0.000 0.424 45 V N 1.119 120.961 119.914 -0.120 0.000 2.638 45 V HA 0.557 4.677 4.120 0.000 0.000 0.306 45 V C -0.699 175.198 176.094 -0.328 0.000 1.052 45 V CA -0.208 61.927 62.300 -0.275 0.000 0.885 45 V CB 1.585 33.183 31.823 -0.374 0.000 0.999 45 V HN 0.708 nan 8.190 nan 0.000 0.424 46 I N 4.425 124.768 120.570 -0.378 0.000 2.441 46 I HA 0.582 4.752 4.170 0.000 0.000 0.295 46 I C -1.000 174.871 176.117 -0.410 0.000 0.994 46 I CA -0.293 60.856 61.300 -0.252 0.000 1.144 46 I CB 1.690 39.630 38.000 -0.100 0.000 1.314 46 I HN 0.407 nan 8.210 nan 0.000 0.445 47 F N 2.529 122.477 119.950 -0.003 0.000 2.538 47 F HA 0.646 5.173 4.527 0.000 0.000 0.325 47 F C 0.520 176.325 175.800 0.010 0.000 1.066 47 F CA -0.646 57.353 58.000 -0.001 0.000 0.946 47 F CB 2.248 41.254 39.000 0.009 0.000 1.199 47 F HN 0.374 nan 8.300 nan 0.000 0.473 48 T N -0.549 114.117 114.554 0.186 0.000 2.907 48 T HA 0.810 5.160 4.350 0.000 0.000 0.292 48 T C -1.027 173.735 174.700 0.103 0.000 1.043 48 T CA -0.826 61.347 62.100 0.121 0.000 1.003 48 T CB 1.537 70.447 68.868 0.070 0.000 1.084 48 T HN 0.748 nan 8.240 nan 0.000 0.483 49 V N -0.462 119.493 119.914 0.067 0.000 2.823 49 V HA 0.856 4.976 4.120 0.000 0.000 0.312 49 V C 0.396 176.503 176.094 0.021 0.000 1.072 49 V CA -0.822 61.499 62.300 0.035 0.000 0.937 49 V CB 1.101 32.928 31.823 0.007 0.000 1.013 49 V HN 1.277 nan 8.190 nan 0.000 0.430 50 T N -0.225 114.336 114.554 0.012 0.000 2.802 50 T HA 0.256 4.606 4.350 0.000 0.000 0.305 50 T C 0.791 175.488 174.700 -0.005 0.000 1.053 50 T CA 0.096 62.200 62.100 0.006 0.000 1.058 50 T CB 0.693 69.564 68.868 0.006 0.000 0.988 50 T HN 0.827 nan 8.240 nan 0.000 0.539 51 E N 0.685 120.881 120.200 -0.005 0.000 2.409 51 E HA -0.116 4.235 4.350 0.000 0.000 0.198 51 E C 1.090 177.678 176.600 -0.021 0.000 1.024 51 E CA 1.055 57.448 56.400 -0.012 0.000 0.861 51 E CB -0.092 29.604 29.700 -0.007 0.000 0.788 51 E HN 0.823 nan 8.360 nan 0.000 0.521 52 D N -0.091 120.297 120.400 -0.020 0.000 2.340 52 D HA -0.035 4.605 4.640 0.000 0.000 0.220 52 D C 0.336 176.614 176.300 -0.037 0.000 1.039 52 D CA 0.210 54.194 54.000 -0.026 0.000 0.866 52 D CB -0.130 40.659 40.800 -0.019 0.000 0.913 52 D HN 0.063 nan 8.370 nan 0.000 0.523 53 L N 0.971 122.168 121.223 -0.044 0.000 2.345 53 L HA 0.387 4.727 4.340 0.000 0.000 0.274 53 L C 0.454 177.272 176.870 -0.088 0.000 0.999 53 L CA -0.329 54.473 54.840 -0.064 0.000 0.849 53 L CB 1.820 43.846 42.059 -0.056 0.000 1.220 53 L HN -0.025 nan 8.230 nan 0.000 0.422 54 T N -4.418 110.072 114.554 -0.108 0.000 3.043 54 T HA -0.019 4.332 4.350 0.000 0.000 0.272 54 T C 1.399 175.982 174.700 -0.195 0.000 0.990 54 T CA 0.384 62.397 62.100 -0.145 0.000 0.897 54 T CB 0.377 69.178 68.868 -0.112 0.000 1.111 54 T HN 0.467 nan 8.240 nan 0.000 0.529 55 S N 1.086 116.680 115.700 -0.178 0.000 2.527 55 S HA 0.621 5.091 4.470 0.000 0.000 0.222 55 S C 0.777 175.231 174.600 -0.243 0.000 0.985 55 S CA 0.002 58.090 58.200 -0.187 0.000 0.921 55 S CB -0.139 62.970 63.200 -0.152 0.000 0.772 55 S HN 0.961 nan 8.310 nan 0.000 0.529 56 A N 0.196 122.843 122.820 -0.288 0.000 2.594 56 A HA 0.686 5.006 4.320 0.000 0.000 0.295 56 A C -1.479 175.940 177.584 -0.275 0.000 1.071 56 A CA -0.850 51.030 52.037 -0.262 0.000 0.685 56 A CB 0.504 19.316 19.000 -0.313 0.000 1.285 56 A HN 0.220 nan 8.150 nan 0.000 0.405 57 F N 1.351 121.304 119.950 0.005 0.000 2.424 57 F HA 0.425 4.952 4.527 0.000 0.000 0.356 57 F C -1.505 174.219 175.800 -0.127 0.000 1.110 57 F CA -1.593 56.370 58.000 -0.061 0.000 1.161 57 F CB 1.218 40.181 39.000 -0.063 0.000 1.115 57 F HN 0.367 nan 8.300 nan 0.000 0.507 58 P HA -0.217 nan 4.420 nan 0.000 0.218 58 P C 1.374 178.284 177.300 -0.651 0.000 1.148 58 P CA 1.668 64.497 63.100 -0.452 0.000 0.822 58 P CB 0.133 31.367 31.700 -0.777 0.000 0.784 59 A N -0.049 122.461 122.820 -0.516 0.000 2.019 59 A HA -0.225 4.095 4.320 0.000 0.000 0.219 59 A C 2.326 179.763 177.584 -0.244 0.000 1.164 59 A CA 1.862 53.689 52.037 -0.350 0.000 0.644 59 A CB -1.172 17.717 19.000 -0.185 0.000 0.805 59 A HN 0.186 nan 8.150 nan 0.000 0.449 60 E N 0.383 120.480 120.200 -0.171 0.000 2.077 60 E HA -0.071 4.279 4.350 0.000 0.000 0.193 60 E C 1.950 178.351 176.600 -0.333 0.000 0.989 60 E CA 1.540 57.817 56.400 -0.204 0.000 0.800 60 E CB -0.403 29.240 29.700 -0.096 0.000 0.746 60 E HN 0.472 nan 8.360 nan 0.000 0.452 61 A N 0.817 123.425 122.820 -0.354 0.000 1.898 61 A HA -0.014 4.306 4.320 0.000 0.000 0.216 61 A C 2.452 179.927 177.584 -0.183 0.000 1.181 61 A CA 1.832 53.692 52.037 -0.296 0.000 0.620 61 A CB -1.003 17.916 19.000 -0.136 0.000 0.819 61 A HN 0.413 nan 8.150 nan 0.000 0.442 62 A N -0.204 122.508 122.820 -0.179 0.000 1.933 62 A HA -0.170 4.150 4.320 0.000 0.000 0.218 62 A C 2.216 179.714 177.584 -0.142 0.000 1.175 62 A CA 1.508 53.481 52.037 -0.106 0.000 0.628 62 A CB -0.448 18.542 19.000 -0.016 0.000 0.814 62 A HN 0.539 nan 8.150 nan 0.000 0.444 63 R N -0.691 119.671 120.500 -0.230 0.000 2.189 63 R HA -0.078 4.262 4.340 0.000 0.000 0.218 63 R C 2.163 178.365 176.300 -0.163 0.000 1.074 63 R CA 1.181 57.065 56.100 -0.360 0.000 0.991 63 R CB -0.201 29.754 30.300 -0.575 0.000 0.883 63 R HN 0.690 nan 8.270 nan 0.000 0.457 64 Q N 0.495 120.222 119.800 -0.123 0.000 2.291 64 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 64 Q C 1.574 177.583 176.000 0.015 0.000 0.970 64 Q CA 0.972 56.746 55.803 -0.049 0.000 0.876 64 Q CB 0.094 28.774 28.738 -0.097 0.000 0.935 64 Q HN 0.496 nan 8.270 nan 0.000 0.455 65 I N -4.547 116.039 120.570 0.027 0.000 3.889 65 I HA 0.465 4.635 4.170 0.000 0.000 0.332 65 I C 0.623 176.870 176.117 0.217 0.000 1.493 65 I CA 0.145 61.508 61.300 0.104 0.000 1.158 65 I CB 0.149 38.211 38.000 0.103 0.000 1.117 65 I HN 0.099 nan 8.210 nan 0.000 0.411 66 G N 2.048 110.964 108.800 0.193 0.000 2.137 66 G HA2 -0.269 3.692 3.960 0.000 0.000 0.237 66 G HA3 -0.269 3.692 3.960 0.000 0.000 0.237 66 G C 0.369 175.486 174.900 0.362 0.000 1.002 66 G CA 0.197 45.495 45.100 0.329 0.000 0.702 66 G HN 0.473 nan 8.290 nan 0.000 0.515 67 M N 0.500 120.164 119.600 0.107 0.000 2.752 67 M HA 0.191 4.671 4.480 0.000 0.000 0.216 67 M C 1.710 178.005 176.300 -0.010 0.000 1.261 67 M CA 0.179 55.477 55.300 -0.004 0.000 1.020 67 M CB -0.349 32.142 32.600 -0.182 0.000 1.686 67 M HN 0.382 nan 8.290 nan 0.000 0.447 68 H N 0.169 119.271 119.070 0.052 0.000 2.352 68 H HA -0.049 4.507 4.556 0.000 0.000 0.299 68 H C 1.810 177.157 175.328 0.032 0.000 1.097 68 H CA 1.457 57.522 56.048 0.028 0.000 1.311 68 H CB 0.125 29.902 29.762 0.026 0.000 1.377 68 H HN 0.208 nan 8.280 nan 0.000 0.504 69 R N 0.715 121.324 120.500 0.181 0.000 2.310 69 R HA 0.136 4.476 4.340 0.000 0.000 0.202 69 R C -0.262 176.088 176.300 0.084 0.000 0.933 69 R CA 0.046 56.217 56.100 0.118 0.000 1.054 69 R CB 0.025 30.395 30.300 0.116 0.000 0.985 69 R HN 0.107 nan 8.270 nan 0.000 0.489 70 V N 4.179 124.130 119.914 0.061 0.000 2.432 70 V HA 0.216 4.336 4.120 0.000 0.000 0.275 70 V C -2.151 173.948 176.094 0.008 0.000 1.043 70 V CA -1.984 60.326 62.300 0.017 0.000 0.925 70 V CB 1.426 33.218 31.823 -0.052 0.000 0.985 70 V HN -0.026 nan 8.190 nan 0.000 0.466 71 P HA 0.371 nan 4.420 nan 0.000 0.276 71 P C -0.917 176.388 177.300 0.009 0.000 1.243 71 P CA 0.037 63.142 63.100 0.009 0.000 0.768 71 P CB 0.542 32.248 31.700 0.010 0.000 0.856 72 L N 3.593 124.833 121.223 0.028 0.000 2.354 72 L HA 0.696 5.036 4.340 0.000 0.000 0.269 72 L C -0.396 176.526 176.870 0.087 0.000 1.005 72 L CA -1.055 53.839 54.840 0.090 0.000 0.819 72 L CB 1.957 44.110 42.059 0.156 0.000 1.311 72 L HN 0.207 nan 8.230 nan 0.000 0.423 73 L N 1.673 122.980 121.223 0.139 0.000 2.472 73 L HA 0.697 5.037 4.340 0.000 0.000 0.260 73 L C -0.729 176.268 176.870 0.212 0.000 0.963 73 L CA 0.083 54.992 54.840 0.116 0.000 0.829 73 L CB 2.509 44.602 42.059 0.057 0.000 1.348 73 L HN 0.742 nan 8.230 nan 0.000 0.408 74 S N 2.501 118.308 115.700 0.179 0.000 2.570 74 S HA 1.050 5.520 4.470 0.000 0.000 0.286 74 S C -0.769 173.918 174.600 0.145 0.000 1.099 74 S CA -0.121 58.208 58.200 0.215 0.000 0.913 74 S CB 1.998 65.333 63.200 0.225 0.000 1.085 74 S HN 1.169 nan 8.310 nan 0.000 0.480 75 A N 1.572 124.470 122.820 0.130 0.000 2.583 75 A HA 0.832 5.152 4.320 0.000 0.000 0.289 75 A C -1.090 176.539 177.584 0.075 0.000 1.151 75 A CA -1.187 50.904 52.037 0.090 0.000 0.695 75 A CB 1.187 20.228 19.000 0.068 0.000 1.290 75 A HN 0.825 nan 8.150 nan 0.000 0.419 76 R N 0.524 121.055 120.500 0.053 0.000 2.368 76 R HA 0.472 4.812 4.340 0.000 0.000 0.302 76 R C -0.640 175.680 176.300 0.033 0.000 1.002 76 R CA -0.593 55.529 56.100 0.037 0.000 0.929 76 R CB 1.358 31.673 30.300 0.025 0.000 1.073 76 R HN 0.757 nan 8.270 nan 0.000 0.464 77 E N 1.682 121.900 120.200 0.029 0.000 2.349 77 E HA 0.092 4.442 4.350 0.000 0.000 0.262 77 E C -0.693 175.919 176.600 0.019 0.000 1.088 77 E CA -0.475 55.940 56.400 0.026 0.000 0.899 77 E CB 1.028 30.745 29.700 0.027 0.000 1.044 77 E HN 0.252 nan 8.360 nan 0.000 0.420 78 V N 5.663 125.588 119.914 0.018 0.000 2.529 78 V HA 0.146 4.266 4.120 0.000 0.000 0.292 78 V C -1.667 174.434 176.094 0.012 0.000 1.028 78 V CA -0.750 61.558 62.300 0.014 0.000 1.074 78 V CB 0.570 32.401 31.823 0.013 0.000 0.958 78 V HN 0.726 nan 8.190 nan 0.000 0.481 79 P HA 0.209 nan 4.420 nan 0.000 0.225 79 P C -0.359 176.945 177.300 0.006 0.000 1.813 79 P CA -0.164 62.940 63.100 0.007 0.000 1.013 79 P CB 0.324 32.026 31.700 0.004 0.000 1.961 80 V N 4.459 124.378 119.914 0.008 0.000 2.572 80 V HA 0.086 4.207 4.120 0.000 0.000 0.291 80 V C -1.727 174.370 176.094 0.005 0.000 1.039 80 V CA -1.262 61.042 62.300 0.007 0.000 1.055 80 V CB 0.019 31.846 31.823 0.008 0.000 0.969 80 V HN 0.313 nan 8.190 nan 0.000 0.482 81 P HA 0.191 nan 4.420 nan 0.000 0.264 81 P C 0.934 178.236 177.300 0.003 0.000 1.193 81 P CA 1.223 64.325 63.100 0.003 0.000 0.763 81 P CB 0.481 32.182 31.700 0.002 0.000 0.810 82 G N 1.891 110.692 108.800 0.003 0.000 2.179 82 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 82 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 82 G C 0.399 175.302 174.900 0.006 0.000 0.977 82 G CA 0.361 45.463 45.100 0.004 0.000 0.641 82 G HN 0.814 nan 8.290 nan 0.000 0.533 83 S N -0.304 115.400 115.700 0.008 0.000 2.614 83 S HA 0.681 5.151 4.470 0.000 0.000 0.265 83 S C 0.426 175.034 174.600 0.013 0.000 1.303 83 S CA -0.483 57.724 58.200 0.011 0.000 1.000 83 S CB 2.005 65.213 63.200 0.014 0.000 0.935 83 S HN 1.269 nan 8.310 nan 0.000 0.551 84 L N 3.036 124.270 121.223 0.019 0.000 2.513 84 L HA 0.312 4.652 4.340 0.000 0.000 0.272 84 L C -1.947 174.933 176.870 0.016 0.000 1.187 84 L CA -1.137 53.715 54.840 0.020 0.000 0.895 84 L CB -0.271 41.806 42.059 0.031 0.000 1.147 84 L HN 0.578 nan 8.230 nan 0.000 0.483 85 P HA 0.154 nan 4.420 nan 0.000 0.276 85 P C -0.882 176.422 177.300 0.006 0.000 1.244 85 P CA -0.471 62.632 63.100 0.006 0.000 0.801 85 P CB 0.560 32.260 31.700 0.001 0.000 1.006 86 R N -1.202 119.298 120.500 -0.000 0.000 3.209 86 R HA -0.076 4.264 4.340 0.000 0.000 0.252 86 R C -0.727 175.574 176.300 0.002 0.000 0.958 86 R CA 0.127 56.224 56.100 -0.005 0.000 0.651 86 R CB -2.472 27.822 30.300 -0.010 0.000 1.142 86 R HN 0.308 nan 8.270 nan 0.000 0.441 87 V N 2.226 122.145 119.914 0.008 0.000 2.459 87 V HA 0.472 4.592 4.120 0.000 0.000 0.295 87 V C 0.692 176.797 176.094 0.018 0.000 1.029 87 V CA -0.686 61.624 62.300 0.016 0.000 0.874 87 V CB 2.059 33.899 31.823 0.028 0.000 0.985 87 V HN 0.203 nan 8.190 nan 0.000 0.438 88 I N 5.318 125.899 120.570 0.019 0.000 2.321 88 I HA 0.496 4.667 4.170 0.000 0.000 0.291 88 I C 0.381 176.519 176.117 0.035 0.000 0.998 88 I CA -0.145 61.179 61.300 0.041 0.000 1.227 88 I CB 0.870 38.897 38.000 0.045 0.000 1.368 88 I HN 0.494 nan 8.210 nan 0.000 0.466 89 R N 4.874 125.406 120.500 0.053 0.000 2.589 89 R HA 0.808 5.148 4.340 0.000 0.000 0.293 89 R C -1.246 175.066 176.300 0.020 0.000 0.963 89 R CA -0.895 55.207 56.100 0.004 0.000 0.905 89 R CB 2.432 32.734 30.300 0.004 0.000 1.144 89 R HN 0.320 nan 8.270 nan 0.000 0.459 90 V N 3.500 123.368 119.914 -0.077 0.000 2.656 90 V HA 0.372 4.492 4.120 0.000 0.000 0.307 90 V C -1.132 174.856 176.094 -0.177 0.000 1.051 90 V CA -0.886 61.301 62.300 -0.188 0.000 0.893 90 V CB 1.961 33.669 31.823 -0.192 0.000 0.999 90 V HN 0.480 nan 8.190 nan 0.000 0.426 91 L N 4.659 125.751 121.223 -0.218 0.000 2.353 91 L HA 0.856 5.196 4.340 0.000 0.000 0.270 91 L C 0.222 176.992 176.870 -0.167 0.000 1.003 91 L CA -0.223 54.538 54.840 -0.131 0.000 0.862 91 L CB 0.941 42.951 42.059 -0.080 0.000 1.221 91 L HN 0.769 nan 8.230 nan 0.000 0.430 92 A N 5.915 128.661 122.820 -0.124 0.000 2.328 92 A HA 0.639 4.959 4.320 0.000 0.000 0.284 92 A C -0.638 176.948 177.584 0.002 0.000 1.160 92 A CA -0.435 51.537 52.037 -0.108 0.000 0.818 92 A CB 0.226 19.148 19.000 -0.129 0.000 1.087 92 A HN 0.717 nan 8.150 nan 0.000 0.504 93 L N 2.889 124.124 121.223 0.019 0.000 2.255 93 L HA 0.277 4.617 4.340 0.000 0.000 0.289 93 L C -0.791 176.183 176.870 0.172 0.000 1.046 93 L CA -0.312 54.578 54.840 0.083 0.000 0.816 93 L CB 0.815 42.898 42.059 0.039 0.000 1.197 93 L HN 0.821 nan 8.230 nan 0.000 0.427 94 W N 5.279 126.569 121.300 -0.016 0.000 2.376 94 W HA 0.331 4.992 4.660 0.000 0.000 0.312 94 W C -0.265 176.252 176.519 -0.003 0.000 1.060 94 W CA -1.234 56.105 57.345 -0.010 0.000 1.221 94 W CB 0.917 30.371 29.460 -0.011 0.000 1.281 94 W HN 0.352 nan 8.180 nan 0.000 0.456 95 N N 4.677 123.442 118.700 0.109 0.000 2.402 95 N HA 0.143 4.883 4.740 0.000 0.000 0.259 95 N C -0.463 174.837 175.510 -0.349 0.000 1.167 95 N CA 0.519 53.518 53.050 -0.084 0.000 0.949 95 N CB 1.164 39.660 38.487 0.014 0.000 1.212 95 N HN 0.403 nan 8.380 nan 0.000 0.493 96 T N -0.199 114.047 114.554 -0.513 0.000 2.830 96 T HA 0.135 4.485 4.350 0.000 0.000 0.322 96 T C -0.780 173.663 174.700 -0.428 0.000 1.501 96 T CA -0.705 60.983 62.100 -0.686 0.000 1.036 96 T CB 0.902 68.796 68.868 -1.624 0.000 1.379 96 T HN 0.449 nan 8.240 nan 0.000 0.493 97 D N 0.747 120.951 120.400 -0.327 0.000 2.368 97 D HA 0.168 4.808 4.640 0.000 0.000 0.218 97 D C 0.485 176.658 176.300 -0.211 0.000 1.112 97 D CA -0.129 53.742 54.000 -0.215 0.000 0.834 97 D CB -0.265 40.454 40.800 -0.134 0.000 0.953 97 D HN 0.421 nan 8.370 nan 0.000 0.505 98 T N 3.040 117.404 114.554 -0.317 0.000 2.905 98 T HA 0.110 4.460 4.350 0.000 0.000 0.299 98 T C -2.298 172.322 174.700 -0.132 0.000 1.024 98 T CA -0.476 61.493 62.100 -0.219 0.000 1.151 98 T CB 0.692 69.374 68.868 -0.310 0.000 0.987 98 T HN 0.109 nan 8.240 nan 0.000 0.535 99 P HA 0.076 nan 4.420 nan 0.000 0.268 99 P C 0.844 178.143 177.300 -0.001 0.000 1.208 99 P CA -0.266 62.816 63.100 -0.030 0.000 0.777 99 P CB 0.505 32.198 31.700 -0.012 0.000 0.875 100 Q N 1.299 121.108 119.800 0.015 0.000 2.152 100 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 100 Q C 0.569 176.615 176.000 0.078 0.000 0.985 100 Q CA 1.728 57.563 55.803 0.054 0.000 0.863 100 Q CB -0.161 28.607 28.738 0.050 0.000 0.904 100 Q HN 0.394 nan 8.270 nan 0.000 0.422 101 D N -0.739 119.694 120.400 0.054 0.000 2.349 101 D HA -0.007 4.633 4.640 0.000 0.000 0.224 101 D C 0.879 177.209 176.300 0.051 0.000 1.029 101 D CA 0.482 54.517 54.000 0.058 0.000 0.879 101 D CB 0.172 40.997 40.800 0.041 0.000 0.906 101 D HN 0.257 nan 8.370 nan 0.000 0.528 102 R N -0.225 120.303 120.500 0.046 0.000 2.397 102 R HA 0.168 4.508 4.340 0.000 0.000 0.241 102 R C 0.234 176.572 176.300 0.063 0.000 0.914 102 R CA -0.093 56.035 56.100 0.047 0.000 1.071 102 R CB 1.166 31.490 30.300 0.040 0.000 1.116 102 R HN -0.054 nan 8.270 nan 0.000 0.524 103 V N 2.716 122.666 119.914 0.060 0.000 2.614 103 V HA 0.124 4.244 4.120 0.000 0.000 0.291 103 V C 0.470 176.447 176.094 -0.195 0.000 1.049 103 V CA -0.102 62.211 62.300 0.021 0.000 1.038 103 V CB 0.989 32.845 31.823 0.054 0.000 0.980 103 V HN 0.131 nan 8.190 nan 0.000 0.481 104 R N 3.582 123.934 120.500 -0.248 0.000 2.310 104 R HA 0.433 4.773 4.340 0.000 0.000 0.324 104 R C -0.585 175.503 176.300 -0.354 0.000 0.955 104 R CA -0.528 55.432 56.100 -0.233 0.000 0.830 104 R CB 1.053 31.302 30.300 -0.086 0.000 1.154 104 R HN 0.731 nan 8.270 nan 0.000 0.458 105 H N 1.231 120.362 119.070 0.102 0.000 2.467 105 H HA 0.369 4.925 4.556 0.000 0.000 0.331 105 H C -0.183 175.254 175.328 0.183 0.000 1.120 105 H CA -0.621 55.516 56.048 0.148 0.000 1.270 105 H CB 2.030 31.938 29.762 0.243 0.000 1.466 105 H HN 0.117 nan 8.280 nan 0.000 0.504 106 V N 4.563 124.599 119.914 0.203 0.000 2.409 106 V HA 0.183 4.304 4.120 0.000 0.000 0.290 106 V C -1.001 175.086 176.094 -0.012 0.000 1.017 106 V CA -0.688 61.676 62.300 0.107 0.000 0.841 106 V CB 0.620 32.443 31.823 0.000 0.000 1.003 106 V HN 0.641 nan 8.190 nan 0.000 0.426 107 Y N 5.316 125.639 120.300 0.038 0.000 2.326 107 Y HA 0.683 5.233 4.550 0.000 0.000 0.331 107 Y C -0.066 175.848 175.900 0.023 0.000 0.962 107 Y CA -0.572 57.547 58.100 0.031 0.000 1.167 107 Y CB 1.724 40.203 38.460 0.030 0.000 1.148 107 Y HN 0.446 nan 8.280 nan 0.000 0.463 108 L N 3.934 125.206 121.223 0.082 0.000 2.319 108 L HA 0.646 4.986 4.340 0.000 0.000 0.267 108 L C 0.251 177.153 176.870 0.053 0.000 1.011 108 L CA -0.998 53.875 54.840 0.056 0.000 0.818 108 L CB 1.940 44.011 42.059 0.020 0.000 1.316 108 L HN 0.774 nan 8.230 nan 0.000 0.432 109 R N 0.337 120.863 120.500 0.043 0.000 3.895 109 R HA -0.206 4.134 4.340 0.000 0.000 0.431 109 R C 0.715 177.042 176.300 0.044 0.000 0.241 109 R CA 1.111 57.231 56.100 0.035 0.000 1.369 109 R CB -0.838 29.476 30.300 0.024 0.000 1.017 109 R HN 0.669 nan 8.270 nan 0.000 0.556 110 E N 0.712 120.935 120.200 0.038 0.000 2.418 110 E HA -0.015 4.335 4.350 0.000 0.000 0.197 110 E C 1.761 178.398 176.600 0.061 0.000 1.026 110 E CA 1.075 57.500 56.400 0.041 0.000 0.862 110 E CB -0.067 29.650 29.700 0.029 0.000 0.799 110 E HN 0.543 nan 8.360 nan 0.000 0.518 111 A N 1.471 124.341 122.820 0.083 0.000 2.172 111 A HA -0.105 4.215 4.320 0.000 0.000 0.216 111 A C 2.465 180.172 177.584 0.205 0.000 1.154 111 A CA 1.099 53.223 52.037 0.144 0.000 0.701 111 A CB -0.738 18.343 19.000 0.135 0.000 0.789 111 A HN 0.224 nan 8.150 nan 0.000 0.465 112 V N -1.710 118.291 119.914 0.145 0.000 2.568 112 V HA -0.283 3.837 4.120 0.000 0.000 0.253 112 V C 2.040 178.155 176.094 0.035 0.000 1.072 112 V CA 2.120 64.483 62.300 0.104 0.000 1.084 112 V CB -1.031 30.834 31.823 0.071 0.000 0.676 112 V HN 0.589 nan 8.190 nan 0.000 0.469 113 R N 0.081 120.605 120.500 0.040 0.000 2.193 113 R HA 0.107 4.447 4.340 0.000 0.000 0.229 113 R C 2.235 178.535 176.300 -0.002 0.000 1.110 113 R CA 1.486 57.594 56.100 0.014 0.000 0.988 113 R CB -0.468 29.845 30.300 0.020 0.000 0.871 113 R HN 0.510 nan 8.270 nan 0.000 0.458 114 L N 0.069 121.302 121.223 0.016 0.000 2.217 114 L HA -0.071 4.269 4.340 0.000 0.000 0.211 114 L C 0.811 177.610 176.870 -0.119 0.000 1.107 114 L CA 0.963 55.800 54.840 -0.005 0.000 0.783 114 L CB 0.038 42.160 42.059 0.105 0.000 0.919 114 L HN -0.000 nan 8.230 nan 0.000 0.442 115 R N -0.413 119.955 120.500 -0.220 0.000 2.644 115 R HA 0.213 4.553 4.340 0.000 0.000 0.271 115 R C -1.986 174.196 176.300 -0.196 0.000 1.687 115 R CA -1.423 54.489 56.100 -0.313 0.000 1.655 115 R CB 0.392 30.271 30.300 -0.700 0.000 1.285 115 R HN -0.048 nan 8.270 nan 0.000 0.643 116 P HA -0.149 nan 4.420 nan 0.000 0.222 116 P C 0.673 177.934 177.300 -0.066 0.000 1.147 116 P CA 1.054 64.112 63.100 -0.070 0.000 0.790 116 P CB 0.300 31.973 31.700 -0.045 0.000 0.780 117 D N 0.416 120.768 120.400 -0.079 0.000 2.218 117 D HA -0.139 4.501 4.640 0.000 0.000 0.204 117 D C 1.791 178.060 176.300 -0.052 0.000 0.976 117 D CA 0.814 54.778 54.000 -0.059 0.000 0.853 117 D CB -0.916 39.849 40.800 -0.059 0.000 0.939 117 D HN 0.261 nan 8.370 nan 0.000 0.481 118 L N 0.601 121.775 121.223 -0.080 0.000 2.554 118 L HA 0.038 4.378 4.340 0.000 0.000 0.226 118 L C 0.800 177.660 176.870 -0.016 0.000 1.137 118 L CA 0.036 54.849 54.840 -0.045 0.000 0.863 118 L CB -0.082 41.927 42.059 -0.082 0.000 0.985 118 L HN -0.143 nan 8.230 nan 0.000 0.451 119 E N 0.170 120.356 120.200 -0.024 0.000 2.366 119 E HA 0.329 4.679 4.350 0.000 0.000 0.266 119 E C 0.182 176.781 176.600 -0.002 0.000 1.051 119 E CA -0.175 56.222 56.400 -0.006 0.000 0.884 119 E CB 1.647 31.341 29.700 -0.009 0.000 1.006 119 E HN 0.420 nan 8.360 nan 0.000 0.417 120 S N -0.262 115.441 115.700 0.005 0.000 2.661 120 S HA 0.834 5.304 4.470 0.000 0.000 0.285 120 S C 0.100 174.703 174.600 0.006 0.000 1.138 120 S CA -0.561 57.643 58.200 0.006 0.000 0.855 120 S CB 1.674 64.881 63.200 0.010 0.000 1.136 120 S HN 0.851 nan 8.310 nan 0.000 0.484 121 A N 0.000 122.823 122.820 0.005 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 52.040 52.037 0.005 0.000 0.836 121 A CB 0.000 19.003 19.000 0.004 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486