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 1buo_1_A DATA FIRST_RESID 6 DATA SEQUENCE MGMIQLQNPS HPTGLLCKAN QMRLAGTLCD VVIMVDSQEF HAHRTVLACT DATA SEQUENCE SKMFEILFHR NSQHYTLDFL SPKTFQQILE YAYTATLQAK AEDLDDLLYA DATA SEQUENCE AEILEIEYLE EQCLKMLETI Q 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.299 176.300 -0.002 0.000 1.140 6 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 6 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 7 G N 1.086 109.885 108.800 -0.003 0.000 2.371 7 G HA2 0.754 4.717 3.960 0.005 0.000 0.326 7 G HA3 0.754 4.717 3.960 0.005 0.000 0.326 7 G C -1.303 173.595 174.900 -0.004 0.000 1.127 7 G CA -0.530 44.568 45.100 -0.003 0.000 0.885 7 G HN 0.879 nan 8.290 nan 0.000 0.477 8 M N 1.225 120.822 119.600 -0.004 0.000 2.593 8 M HA 0.808 5.291 4.480 0.005 0.000 0.290 8 M C -2.071 174.225 176.300 -0.006 0.000 1.244 8 M CA -0.866 54.431 55.300 -0.005 0.000 0.857 8 M CB 2.357 34.953 32.600 -0.005 0.000 1.738 8 M HN 0.305 nan 8.290 nan 0.000 0.461 9 I N 1.932 122.498 120.570 -0.007 0.000 2.569 9 I HA 0.480 4.653 4.170 0.005 0.000 0.296 9 I C -0.916 175.195 176.117 -0.010 0.000 1.028 9 I CA -0.050 61.245 61.300 -0.008 0.000 1.082 9 I CB 2.280 40.274 38.000 -0.009 0.000 1.264 9 I HN 0.774 nan 8.210 nan 0.000 0.429 10 Q N 6.168 125.962 119.800 -0.010 0.000 2.347 10 Q HA 0.719 5.062 4.340 0.005 0.000 0.271 10 Q C -2.070 173.922 176.000 -0.014 0.000 1.064 10 Q CA -0.681 55.115 55.803 -0.012 0.000 0.800 10 Q CB 1.942 30.675 28.738 -0.009 0.000 1.304 10 Q HN 0.587 nan 8.270 nan 0.000 0.438 11 L N 3.019 124.230 121.223 -0.019 0.000 2.409 11 L HA 0.533 4.876 4.340 0.005 0.000 0.272 11 L C -0.928 175.928 176.870 -0.025 0.000 0.980 11 L CA -0.646 54.181 54.840 -0.021 0.000 0.826 11 L CB 2.326 44.369 42.059 -0.028 0.000 1.268 11 L HN 0.628 nan 8.230 nan 0.000 0.407 12 Q N 2.784 122.573 119.800 -0.017 0.000 2.310 12 Q HA 0.343 4.686 4.340 0.005 0.000 0.270 12 Q C -1.170 174.827 176.000 -0.006 0.000 1.025 12 Q CA -0.631 55.164 55.803 -0.013 0.000 0.772 12 Q CB 2.025 30.761 28.738 -0.004 0.000 1.253 12 Q HN 0.515 nan 8.270 nan 0.000 0.450 13 N N 4.924 123.623 118.700 -0.001 0.000 2.469 13 N HA 0.320 5.063 4.740 0.005 0.000 0.253 13 N C -2.043 173.495 175.510 0.048 0.000 0.970 13 N CA -2.086 50.975 53.050 0.019 0.000 0.940 13 N CB 1.466 39.961 38.487 0.013 0.000 1.128 13 N HN 0.433 nan 8.380 nan 0.000 0.503 14 P HA 0.028 nan 4.420 nan 0.000 0.225 14 P C 0.627 177.945 177.300 0.031 0.000 1.156 14 P CA 0.677 63.794 63.100 0.027 0.000 0.787 14 P CB 0.459 32.167 31.700 0.013 0.000 0.802 15 S N -1.138 114.584 115.700 0.038 0.000 2.496 15 S HA -0.092 4.381 4.470 0.005 0.000 0.224 15 S C 1.763 176.387 174.600 0.039 0.000 0.996 15 S CA 0.393 58.609 58.200 0.027 0.000 0.927 15 S CB -0.969 62.245 63.200 0.025 0.000 0.774 15 S HN 0.297 nan 8.310 nan 0.000 0.524 16 H N 2.921 121.978 119.070 -0.022 0.000 2.321 16 H HA -0.072 4.488 4.556 0.005 0.000 0.295 16 H C -0.996 174.313 175.328 -0.032 0.000 1.102 16 H CA 2.119 58.152 56.048 -0.025 0.000 1.266 16 H CB -1.242 28.507 29.762 -0.022 0.000 1.363 16 H HN 0.269 nan 8.280 nan 0.000 0.492 17 P HA -0.122 nan 4.420 nan 0.000 0.215 17 P C 1.579 178.752 177.300 -0.211 0.000 1.157 17 P CA 2.364 65.315 63.100 -0.248 0.000 0.868 17 P CB -0.137 31.491 31.700 -0.121 0.000 0.788 18 T N -1.086 113.387 114.554 -0.135 0.000 2.777 18 T HA -0.067 4.286 4.350 0.005 0.000 0.266 18 T C 2.011 176.650 174.700 -0.101 0.000 1.040 18 T CA 1.733 63.770 62.100 -0.105 0.000 1.141 18 T CB -1.249 67.579 68.868 -0.067 0.000 0.868 18 T HN 0.196 nan 8.240 nan 0.000 0.444 19 G N 1.228 109.970 108.800 -0.097 0.000 2.402 19 G HA2 -0.129 3.834 3.960 0.005 0.000 0.216 19 G HA3 -0.129 3.834 3.960 0.005 0.000 0.216 19 G C 1.513 176.353 174.900 -0.101 0.000 1.162 19 G CA 0.542 45.601 45.100 -0.069 0.000 0.777 19 G HN 0.385 nan 8.290 nan 0.000 0.539 20 L N -0.040 121.056 121.223 -0.212 0.000 2.046 20 L HA 0.070 4.413 4.340 0.005 0.000 0.208 20 L C 2.546 179.327 176.870 -0.149 0.000 1.077 20 L CA 1.355 56.066 54.840 -0.215 0.000 0.747 20 L CB -0.437 41.376 42.059 -0.410 0.000 0.896 20 L HN 0.202 nan 8.230 nan 0.000 0.432 21 L N -1.219 119.911 121.223 -0.154 0.000 2.141 21 L HA -0.196 4.147 4.340 0.005 0.000 0.209 21 L C 2.637 179.480 176.870 -0.045 0.000 1.094 21 L CA 1.792 56.560 54.840 -0.120 0.000 0.763 21 L CB -0.813 41.156 42.059 -0.150 0.000 0.908 21 L HN 0.539 nan 8.230 nan 0.000 0.437 22 C N -0.289 118.982 119.300 -0.048 0.000 2.432 22 C HA -0.181 4.282 4.460 0.005 0.000 0.277 22 C C 2.946 177.937 174.990 0.002 0.000 1.249 22 C CA 1.301 60.310 59.018 -0.015 0.000 1.725 22 C CB -0.728 26.998 27.740 -0.024 0.000 2.028 22 C HN 0.617 nan 8.230 nan 0.000 0.477 23 K N 1.409 121.801 120.400 -0.014 0.000 2.057 23 K HA 0.066 4.389 4.320 0.005 0.000 0.206 23 K C 2.087 178.691 176.600 0.006 0.000 1.050 23 K CA 2.047 58.330 56.287 -0.007 0.000 0.935 23 K CB -0.738 31.750 32.500 -0.021 0.000 0.715 23 K HN 0.493 nan 8.250 nan 0.000 0.439 24 A N 1.060 123.879 122.820 -0.002 0.000 1.908 24 A HA -0.234 4.089 4.320 0.005 0.000 0.218 24 A C 2.199 179.913 177.584 0.218 0.000 1.181 24 A CA 1.968 54.027 52.037 0.037 0.000 0.627 24 A CB -0.928 18.071 19.000 -0.001 0.000 0.818 24 A HN 0.621 nan 8.150 nan 0.000 0.445 25 N N -0.629 118.209 118.700 0.231 0.000 2.084 25 N HA -0.224 4.519 4.740 0.005 0.000 0.190 25 N C 1.944 177.474 175.510 0.032 0.000 1.030 25 N CA 1.623 54.771 53.050 0.162 0.000 0.849 25 N CB -0.161 38.417 38.487 0.152 0.000 1.012 25 N HN 0.679 nan 8.380 nan 0.000 0.423 26 Q N 0.209 120.030 119.800 0.034 0.000 2.096 26 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 26 Q C 2.260 178.274 176.000 0.024 0.000 0.982 26 Q CA 1.714 57.526 55.803 0.015 0.000 0.850 26 Q CB -0.112 28.633 28.738 0.011 0.000 0.901 26 Q HN 0.509 nan 8.270 nan 0.000 0.422 27 M N 0.029 119.663 119.600 0.057 0.000 2.086 27 M HA -0.186 4.297 4.480 0.005 0.000 0.261 27 M C 2.405 178.784 176.300 0.131 0.000 1.067 27 M CA 1.494 56.853 55.300 0.100 0.000 1.116 27 M CB -0.370 32.304 32.600 0.123 0.000 1.348 27 M HN 0.156 nan 8.290 nan 0.000 0.407 28 R N 1.207 121.796 120.500 0.148 0.000 2.083 28 R HA -0.149 4.194 4.340 0.005 0.000 0.237 28 R C 1.951 178.196 176.300 -0.092 0.000 1.137 28 R CA 1.508 57.584 56.100 -0.040 0.000 0.951 28 R CB -0.407 29.639 30.300 -0.423 0.000 0.851 28 R HN 0.359 nan 8.270 nan 0.000 0.434 29 L N 0.228 121.402 121.223 -0.081 0.000 2.191 29 L HA -0.079 4.264 4.340 0.005 0.000 0.212 29 L C 2.345 179.184 176.870 -0.051 0.000 1.103 29 L CA 1.153 55.954 54.840 -0.065 0.000 0.769 29 L CB -0.264 41.765 42.059 -0.049 0.000 0.908 29 L HN 0.328 nan 8.230 nan 0.000 0.438 30 A N -0.843 121.958 122.820 -0.033 0.000 2.275 30 A HA 0.344 4.667 4.320 0.005 0.000 0.212 30 A C 1.750 179.304 177.584 -0.049 0.000 1.201 30 A CA 0.619 52.636 52.037 -0.034 0.000 0.843 30 A CB -0.225 18.767 19.000 -0.013 0.000 0.873 30 A HN 0.470 nan 8.150 nan 0.000 0.492 31 G N -0.827 107.937 108.800 -0.059 0.000 2.162 31 G HA2 -0.246 3.717 3.960 0.005 0.000 0.260 31 G HA3 -0.246 3.717 3.960 0.005 0.000 0.260 31 G C 0.353 175.240 174.900 -0.022 0.000 0.976 31 G CA 0.533 45.584 45.100 -0.082 0.000 0.655 31 G HN 0.639 nan 8.290 nan 0.000 0.533 32 T N 1.056 115.633 114.554 0.037 0.000 2.814 32 T HA 0.469 4.822 4.350 0.005 0.000 0.297 32 T C 1.459 176.260 174.700 0.169 0.000 0.956 32 T CA 0.487 62.633 62.100 0.076 0.000 1.123 32 T CB 0.801 69.712 68.868 0.070 0.000 0.902 32 T HN 1.010 nan 8.240 nan 0.000 0.528 33 L N 0.490 121.791 121.223 0.130 0.000 4.367 33 L HA -0.203 4.140 4.340 0.005 0.000 0.424 33 L C 0.528 177.489 176.870 0.151 0.000 1.152 33 L CA -0.254 54.685 54.840 0.164 0.000 0.974 33 L CB -2.319 39.860 42.059 0.199 0.000 2.012 33 L HN 0.707 nan 8.230 nan 0.000 0.922 34 C N 1.897 121.177 119.300 -0.034 0.000 2.648 34 C HA 0.233 4.696 4.460 0.005 0.000 0.419 34 C C 1.388 176.324 174.990 -0.089 0.000 1.352 34 C CA 0.441 59.301 59.018 -0.264 0.000 1.816 34 C CB 0.249 27.868 27.740 -0.202 0.000 2.598 34 C HN 0.535 nan 8.230 nan 0.000 0.598 35 D N 1.113 121.452 120.400 -0.102 0.000 2.563 35 D HA 0.307 4.950 4.640 0.005 0.000 0.237 35 D C -0.269 175.963 176.300 -0.114 0.000 1.282 35 D CA 0.008 53.967 54.000 -0.068 0.000 0.816 35 D CB -0.007 40.768 40.800 -0.042 0.000 1.066 35 D HN 0.310 nan 8.370 nan 0.000 0.501 36 V N -0.202 119.626 119.914 -0.144 0.000 3.048 36 V HA 0.563 4.686 4.120 0.005 0.000 0.303 36 V C -1.758 174.208 176.094 -0.213 0.000 1.214 36 V CA -0.765 61.446 62.300 -0.149 0.000 0.984 36 V CB 2.457 34.182 31.823 -0.163 0.000 1.054 36 V HN -0.047 nan 8.190 nan 0.000 0.430 37 V N 6.487 126.219 119.914 -0.305 0.000 2.487 37 V HA 0.604 4.727 4.120 0.005 0.000 0.298 37 V C -0.583 175.408 176.094 -0.173 0.000 1.028 37 V CA -0.648 61.379 62.300 -0.455 0.000 0.860 37 V CB 1.691 32.954 31.823 -0.934 0.000 0.991 37 V HN 0.640 nan 8.190 nan 0.000 0.427 38 I N 5.473 126.032 120.570 -0.017 0.000 2.377 38 I HA 0.495 4.668 4.170 0.005 0.000 0.293 38 I C -0.117 176.058 176.117 0.096 0.000 0.987 38 I CA -0.600 60.731 61.300 0.052 0.000 1.185 38 I CB 1.756 39.699 38.000 -0.096 0.000 1.341 38 I HN 0.454 nan 8.210 nan 0.000 0.455 39 M N 6.841 126.494 119.600 0.088 0.000 2.167 39 M HA 0.462 4.945 4.480 0.005 0.000 0.333 39 M C -0.720 175.614 176.300 0.056 0.000 1.030 39 M CA -0.694 54.676 55.300 0.116 0.000 0.963 39 M CB 1.772 34.456 32.600 0.140 0.000 1.589 39 M HN 0.131 nan 8.290 nan 0.000 0.431 40 V N 3.770 123.756 119.914 0.121 0.000 2.443 40 V HA 0.338 4.461 4.120 0.005 0.000 0.293 40 V C 0.032 176.185 176.094 0.097 0.000 1.021 40 V CA -0.524 61.816 62.300 0.066 0.000 0.848 40 V CB 1.536 33.406 31.823 0.078 0.000 0.998 40 V HN 0.914 nan 8.190 nan 0.000 0.424 41 D N 3.224 123.652 120.400 0.047 0.000 3.771 41 D HA -0.286 4.357 4.640 0.005 0.000 0.145 41 D C 1.840 178.166 176.300 0.042 0.000 0.892 41 D CA 2.114 56.141 54.000 0.044 0.000 1.080 41 D CB -0.983 39.848 40.800 0.052 0.000 0.498 41 D HN 0.741 nan 8.370 nan 0.000 0.499 42 S N -0.248 115.474 115.700 0.037 0.000 2.388 42 S HA -0.001 4.472 4.470 0.005 0.000 0.223 42 S C 0.963 175.569 174.600 0.010 0.000 1.034 42 S CA 0.667 58.879 58.200 0.019 0.000 0.963 42 S CB -0.119 63.086 63.200 0.009 0.000 0.827 42 S HN 0.481 nan 8.310 nan 0.000 0.481 43 Q N 1.641 121.437 119.800 -0.006 0.000 2.349 43 Q HA 0.183 4.526 4.340 0.005 0.000 0.287 43 Q C -0.479 175.441 176.000 -0.133 0.000 1.044 43 Q CA 0.659 56.392 55.803 -0.116 0.000 0.918 43 Q CB 0.392 29.016 28.738 -0.191 0.000 1.242 43 Q HN 0.481 nan 8.270 nan 0.000 0.405 44 E N 1.805 121.860 120.200 -0.241 0.000 2.179 44 E HA 0.363 4.716 4.350 0.005 0.000 0.275 44 E C -1.286 175.135 176.600 -0.300 0.000 0.945 44 E CA -0.437 55.880 56.400 -0.139 0.000 0.792 44 E CB 1.065 30.742 29.700 -0.038 0.000 1.125 44 E HN 0.345 nan 8.360 nan 0.000 0.397 45 F N 1.947 121.909 119.950 0.021 0.000 2.460 45 F HA 0.246 4.773 4.527 0.000 0.000 0.341 45 F C 0.341 176.139 175.800 -0.004 0.000 1.130 45 F CA -0.716 57.358 58.000 0.124 0.000 0.962 45 F CB 1.129 40.329 39.000 0.333 0.000 1.171 45 F HN 0.351 nan 8.300 nan 0.000 0.436 46 H N 2.359 121.484 119.070 0.091 0.000 2.548 46 H HA 0.779 5.339 4.556 0.007 0.000 0.331 46 H C -0.204 175.085 175.328 -0.064 0.000 1.093 46 H CA -0.218 55.816 56.048 -0.023 0.000 1.367 46 H CB 1.611 31.323 29.762 -0.083 0.000 1.455 46 H HN 0.814 nan 8.280 nan 0.000 0.519 47 A N 3.154 125.940 122.820 -0.058 0.000 2.524 47 A HA 0.363 4.686 4.320 0.005 0.000 0.303 47 A C -1.407 176.023 177.584 -0.256 0.000 1.195 47 A CA -0.801 51.174 52.037 -0.103 0.000 0.651 47 A CB 1.486 20.565 19.000 0.131 0.000 1.323 47 A HN 0.761 nan 8.150 nan 0.000 0.479 48 H N 0.458 119.644 119.070 0.194 0.000 2.466 48 H HA 0.373 4.933 4.556 0.006 0.000 0.338 48 H C 0.696 176.018 175.328 -0.011 0.000 1.091 48 H CA -0.473 55.622 56.048 0.077 0.000 1.207 48 H CB 1.789 31.622 29.762 0.118 0.000 1.466 48 H HN 0.702 nan 8.280 nan 0.000 0.493 49 R N 0.588 121.055 120.500 -0.055 0.000 2.103 49 R HA -0.162 4.181 4.340 0.005 0.000 0.242 49 R C 2.134 178.471 176.300 0.062 0.000 1.142 49 R CA 2.348 58.329 56.100 -0.198 0.000 0.960 49 R CB -0.211 29.789 30.300 -0.500 0.000 0.858 49 R HN 0.714 nan 8.270 nan 0.000 0.439 50 T N -1.281 113.307 114.554 0.056 0.000 2.684 50 T HA -0.127 4.226 4.350 0.005 0.000 0.267 50 T C 2.028 176.747 174.700 0.031 0.000 1.036 50 T CA 1.592 63.726 62.100 0.058 0.000 1.148 50 T CB -0.700 68.180 68.868 0.019 0.000 0.863 50 T HN 0.004 nan 8.240 nan 0.000 0.436 51 V N 1.952 121.860 119.914 -0.009 0.000 2.295 51 V HA -0.078 4.046 4.120 0.005 0.000 0.246 51 V C 2.851 178.893 176.094 -0.088 0.000 1.049 51 V CA 1.681 63.882 62.300 -0.165 0.000 1.024 51 V CB -0.808 30.739 31.823 -0.460 0.000 0.648 51 V HN 0.466 nan 8.190 nan 0.000 0.447 52 L N 0.095 121.315 121.223 -0.004 0.000 2.083 52 L HA -0.151 4.192 4.340 0.005 0.000 0.209 52 L C 2.671 179.626 176.870 0.141 0.000 1.083 52 L CA 1.604 56.449 54.840 0.008 0.000 0.752 52 L CB -0.812 41.071 42.059 -0.294 0.000 0.899 52 L HN 0.375 nan 8.230 nan 0.000 0.433 53 A N -1.247 121.703 122.820 0.216 0.000 2.015 53 A HA -0.168 4.155 4.320 0.005 0.000 0.219 53 A C 2.275 179.921 177.584 0.103 0.000 1.163 53 A CA 1.376 53.521 52.037 0.179 0.000 0.646 53 A CB -0.866 18.314 19.000 0.299 0.000 0.806 53 A HN 0.541 nan 8.150 nan 0.000 0.448 54 C N -1.457 117.881 119.300 0.064 0.000 2.514 54 C HA 0.053 4.516 4.460 0.005 0.000 0.271 54 C C 2.764 177.768 174.990 0.025 0.000 1.399 54 C CA 1.324 60.358 59.018 0.026 0.000 1.765 54 C CB -1.076 26.655 27.740 -0.015 0.000 1.893 54 C HN 0.633 nan 8.230 nan 0.000 0.531 55 T N -0.894 113.687 114.554 0.045 0.000 2.983 55 T HA -0.000 4.353 4.350 0.005 0.000 0.250 55 T C 0.815 175.588 174.700 0.121 0.000 1.037 55 T CA 0.941 63.089 62.100 0.080 0.000 1.142 55 T CB 0.018 68.938 68.868 0.086 0.000 0.876 55 T HN 0.439 nan 8.240 nan 0.000 0.455 56 S N 0.432 116.221 115.700 0.149 0.000 2.478 56 S HA 0.364 4.837 4.470 0.005 0.000 0.312 56 S C 0.653 175.257 174.600 0.007 0.000 1.094 56 S CA -0.796 57.459 58.200 0.093 0.000 1.081 56 S CB 1.276 64.582 63.200 0.176 0.000 1.007 56 S HN 0.168 nan 8.310 nan 0.000 0.475 57 K N 2.922 123.296 120.400 -0.043 0.000 2.148 57 K HA -0.079 4.244 4.320 0.005 0.000 0.204 57 K C 1.797 178.301 176.600 -0.160 0.000 1.050 57 K CA 1.215 57.455 56.287 -0.078 0.000 0.942 57 K CB -0.207 32.252 32.500 -0.068 0.000 0.724 57 K HN 0.555 nan 8.250 nan 0.000 0.446 58 M N 0.192 119.661 119.600 -0.218 0.000 2.117 58 M HA -0.094 4.389 4.480 0.005 0.000 0.262 58 M C 1.442 177.488 176.300 -0.422 0.000 1.065 58 M CA 1.587 56.686 55.300 -0.335 0.000 1.114 58 M CB -0.330 32.030 32.600 -0.399 0.000 1.361 58 M HN 0.009 nan 8.290 nan 0.000 0.408 59 F N 0.290 120.003 119.950 -0.395 0.000 2.186 59 F HA -0.130 4.398 4.527 0.002 0.000 0.299 59 F C 2.539 177.819 175.800 -0.867 0.000 1.090 59 F CA 1.551 59.081 58.000 -0.783 0.000 1.307 59 F CB -0.899 37.684 39.000 -0.695 0.000 1.019 59 F HN 0.253 nan 8.300 nan 0.000 0.489 60 E N 1.042 121.085 120.200 -0.262 0.000 2.077 60 E HA -0.201 4.152 4.350 0.005 0.000 0.193 60 E C 2.247 178.624 176.600 -0.371 0.000 0.989 60 E CA 1.477 57.786 56.400 -0.151 0.000 0.800 60 E CB -0.414 29.256 29.700 -0.050 0.000 0.746 60 E HN 0.420 nan 8.360 nan 0.000 0.452 61 I N 0.659 120.938 120.570 -0.485 0.000 2.202 61 I HA -0.283 3.890 4.170 0.005 0.000 0.242 61 I C 2.687 178.449 176.117 -0.592 0.000 1.091 61 I CA 0.709 61.552 61.300 -0.761 0.000 1.368 61 I CB -0.295 37.457 38.000 -0.412 0.000 1.058 61 I HN 0.077 nan 8.210 nan 0.000 0.410 62 L N -0.257 120.699 121.223 -0.446 0.000 2.042 62 L HA -0.229 4.114 4.340 0.005 0.000 0.210 62 L C 2.190 178.987 176.870 -0.120 0.000 1.076 62 L CA 1.362 56.011 54.840 -0.319 0.000 0.749 62 L CB -0.472 41.320 42.059 -0.445 0.000 0.893 62 L HN 0.187 nan 8.230 nan 0.000 0.432 63 F N -1.135 118.731 119.950 -0.139 0.000 2.802 63 F HA -0.066 4.462 4.527 0.002 0.000 0.300 63 F C 2.278 178.189 175.800 0.185 0.000 1.168 63 F CA 0.117 58.112 58.000 -0.008 0.000 1.433 63 F CB -1.120 37.875 39.000 -0.009 0.000 1.115 63 F HN 0.129 nan 8.300 nan 0.000 0.582 64 H N -0.160 119.031 119.070 0.202 0.000 2.426 64 H HA -0.069 4.490 4.556 0.005 0.000 0.298 64 H C 1.293 176.717 175.328 0.160 0.000 1.107 64 H CA 0.897 57.031 56.048 0.144 0.000 1.298 64 H CB -0.025 29.788 29.762 0.084 0.000 1.377 64 H HN 0.005 nan 8.280 nan 0.000 0.519 65 R N 2.099 122.803 120.500 0.339 0.000 2.233 65 R HA 0.080 4.423 4.340 0.005 0.000 0.334 65 R C -0.426 176.080 176.300 0.344 0.000 1.037 65 R CA -0.445 55.824 56.100 0.281 0.000 0.920 65 R CB 0.190 30.644 30.300 0.257 0.000 1.137 65 R HN 0.194 nan 8.270 nan 0.000 0.492 66 N N 1.417 120.264 118.700 0.245 0.000 2.483 66 N HA -0.009 4.734 4.740 0.005 0.000 0.264 66 N C -0.843 174.738 175.510 0.118 0.000 1.197 66 N CA 0.743 53.925 53.050 0.218 0.000 0.927 66 N CB 1.078 39.642 38.487 0.129 0.000 1.065 66 N HN 0.596 nan 8.380 nan 0.000 0.461 67 S N 2.175 117.906 115.700 0.051 0.000 2.587 67 S HA 0.211 4.684 4.470 0.005 0.000 0.269 67 S C 0.284 174.780 174.600 -0.173 0.000 1.154 67 S CA -0.644 57.468 58.200 -0.146 0.000 0.824 67 S CB 1.146 64.143 63.200 -0.337 0.000 1.118 67 S HN 0.515 nan 8.310 nan 0.000 0.462 68 Q N 0.602 120.333 119.800 -0.115 0.000 2.269 68 Q HA 0.133 4.476 4.340 0.005 0.000 0.201 68 Q C -0.055 175.869 176.000 -0.128 0.000 0.946 68 Q CA 0.792 56.557 55.803 -0.064 0.000 0.877 68 Q CB 0.039 28.792 28.738 0.024 0.000 0.963 68 Q HN 0.650 nan 8.270 nan 0.000 0.472 69 H N -0.997 117.926 119.070 -0.245 0.000 2.572 69 H HA 0.357 4.919 4.556 0.009 0.000 0.359 69 H C -1.326 173.783 175.328 -0.364 0.000 1.134 69 H CA -0.490 55.449 56.048 -0.182 0.000 1.187 69 H CB 1.320 31.007 29.762 -0.126 0.000 1.597 69 H HN -0.055 nan 8.280 nan 0.000 0.524 70 Y N 0.475 120.879 120.300 0.173 0.000 2.406 70 Y HA 0.205 4.758 4.550 0.005 0.000 0.340 70 Y C 0.201 176.176 175.900 0.126 0.000 0.975 70 Y CA -0.683 57.525 58.100 0.179 0.000 1.056 70 Y CB 2.090 40.707 38.460 0.261 0.000 1.210 70 Y HN 0.403 nan 8.280 nan 0.000 0.448 71 T N 5.221 119.914 114.554 0.232 0.000 2.771 71 T HA 0.637 4.990 4.350 0.005 0.000 0.281 71 T C -0.513 174.245 174.700 0.097 0.000 0.982 71 T CA -0.606 61.570 62.100 0.127 0.000 0.978 71 T CB 0.238 69.158 68.868 0.087 0.000 0.930 71 T HN 0.367 nan 8.240 nan 0.000 0.447 72 L N 3.010 124.224 121.223 -0.014 0.000 2.329 72 L HA 0.572 4.915 4.340 0.005 0.000 0.279 72 L C 0.105 176.892 176.870 -0.139 0.000 1.014 72 L CA -0.690 54.093 54.840 -0.095 0.000 0.814 72 L CB 1.561 43.400 42.059 -0.366 0.000 1.257 72 L HN 0.534 nan 8.230 nan 0.000 0.424 73 D N 1.459 121.841 120.400 -0.029 0.000 2.582 73 D HA 0.095 4.738 4.640 0.005 0.000 0.246 73 D C 0.791 177.119 176.300 0.048 0.000 1.334 73 D CA 0.093 54.083 54.000 -0.017 0.000 0.805 73 D CB 0.566 41.395 40.800 0.048 0.000 1.087 73 D HN 0.478 nan 8.370 nan 0.000 0.499 74 F N 0.633 120.601 119.950 0.030 0.000 2.765 74 F HA 0.337 4.865 4.527 0.002 0.000 0.302 74 F C 0.336 176.205 175.800 0.116 0.000 1.111 74 F CA -0.494 57.552 58.000 0.078 0.000 1.359 74 F CB -0.164 38.842 39.000 0.009 0.000 1.097 74 F HN -0.179 nan 8.300 nan 0.000 0.577 75 L N -1.268 119.761 121.223 -0.322 0.000 2.479 75 L HA 0.783 5.126 4.340 0.005 0.000 0.255 75 L C -0.312 176.503 176.870 -0.092 0.000 1.026 75 L CA -1.139 53.606 54.840 -0.157 0.000 0.842 75 L CB 1.744 43.653 42.059 -0.250 0.000 1.444 75 L HN -0.020 nan 8.230 nan 0.000 0.409 76 S N -0.609 115.092 115.700 0.001 0.000 2.645 76 S HA 0.533 5.006 4.470 0.005 0.000 0.266 76 S C -2.055 172.598 174.600 0.088 0.000 1.258 76 S CA -0.981 57.243 58.200 0.040 0.000 0.990 76 S CB 1.080 64.316 63.200 0.060 0.000 0.967 76 S HN 0.654 nan 8.310 nan 0.000 0.556 77 P HA -0.100 nan 4.420 nan 0.000 0.215 77 P C 1.435 178.905 177.300 0.284 0.000 1.153 77 P CA 1.243 64.538 63.100 0.326 0.000 0.853 77 P CB 0.055 31.952 31.700 0.328 0.000 0.788 78 K N -0.770 119.736 120.400 0.177 0.000 2.026 78 K HA -0.129 4.194 4.320 0.005 0.000 0.208 78 K C 1.849 178.498 176.600 0.083 0.000 1.048 78 K CA 2.093 58.457 56.287 0.129 0.000 0.929 78 K CB -0.759 31.794 32.500 0.089 0.000 0.713 78 K HN 0.000 nan 8.250 nan 0.000 0.439 79 T N 0.760 115.356 114.554 0.070 0.000 2.708 79 T HA -0.153 4.200 4.350 0.005 0.000 0.266 79 T C 1.420 176.129 174.700 0.014 0.000 1.037 79 T CA 1.441 63.569 62.100 0.046 0.000 1.146 79 T CB -0.435 68.469 68.868 0.059 0.000 0.865 79 T HN 0.267 nan 8.240 nan 0.000 0.435 80 F N 2.186 122.057 119.950 -0.132 0.000 2.069 80 F HA -0.174 4.360 4.527 0.012 0.000 0.298 80 F C 2.634 178.263 175.800 -0.284 0.000 1.113 80 F CA 1.759 59.602 58.000 -0.262 0.000 1.214 80 F CB -0.773 37.939 39.000 -0.480 0.000 0.978 80 F HN 0.059 nan 8.300 nan 0.000 0.474 81 Q N 0.549 120.141 119.800 -0.347 0.000 2.133 81 Q HA -0.287 4.056 4.340 0.005 0.000 0.208 81 Q C 2.130 178.028 176.000 -0.171 0.000 0.991 81 Q CA 2.425 58.101 55.803 -0.211 0.000 0.867 81 Q CB -0.491 28.333 28.738 0.142 0.000 0.911 81 Q HN 0.643 nan 8.270 nan 0.000 0.417 82 Q N -0.413 119.330 119.800 -0.095 0.000 2.030 82 Q HA -0.143 4.200 4.340 0.005 0.000 0.204 82 Q C 2.163 178.143 176.000 -0.033 0.000 0.986 82 Q CA 1.837 57.620 55.803 -0.032 0.000 0.843 82 Q CB -0.190 28.549 28.738 0.002 0.000 0.904 82 Q HN 0.491 nan 8.270 nan 0.000 0.420 83 I N 0.121 120.620 120.570 -0.119 0.000 2.439 83 I HA -0.214 3.959 4.170 0.005 0.000 0.251 83 I C 2.142 178.193 176.117 -0.110 0.000 1.139 83 I CA 0.289 61.555 61.300 -0.056 0.000 1.438 83 I CB -0.050 37.909 38.000 -0.069 0.000 1.085 83 I HN 0.221 nan 8.210 nan 0.000 0.427 84 L N 0.958 121.928 121.223 -0.423 0.000 2.046 84 L HA -0.197 4.146 4.340 0.005 0.000 0.208 84 L C 2.332 179.209 176.870 0.010 0.000 1.077 84 L CA 1.919 56.569 54.840 -0.317 0.000 0.747 84 L CB -0.515 41.186 42.059 -0.596 0.000 0.896 84 L HN 0.175 nan 8.230 nan 0.000 0.432 85 E N -1.547 118.646 120.200 -0.011 0.000 2.077 85 E HA -0.290 4.063 4.350 0.005 0.000 0.193 85 E C 2.067 178.719 176.600 0.086 0.000 0.989 85 E CA 1.600 58.036 56.400 0.060 0.000 0.800 85 E CB -0.424 29.305 29.700 0.047 0.000 0.746 85 E HN 0.625 nan 8.360 nan 0.000 0.452 86 Y N 1.453 121.760 120.300 0.012 0.000 2.128 86 Y HA -0.249 4.303 4.550 0.004 0.000 0.284 86 Y C 2.235 178.139 175.900 0.007 0.000 1.154 86 Y CA 1.479 59.588 58.100 0.016 0.000 1.149 86 Y CB -0.516 37.958 38.460 0.025 0.000 0.976 86 Y HN -0.015 nan 8.280 nan 0.000 0.505 87 A N -0.612 122.132 122.820 -0.126 0.000 1.908 87 A HA -0.244 4.079 4.320 0.005 0.000 0.218 87 A C 1.949 179.331 177.584 -0.337 0.000 1.181 87 A CA 1.949 53.846 52.037 -0.233 0.000 0.627 87 A CB -1.458 17.509 19.000 -0.055 0.000 0.818 87 A HN 0.658 nan 8.150 nan 0.000 0.445 88 Y N -0.085 120.121 120.300 -0.157 0.000 2.511 88 Y HA 0.019 4.572 4.550 0.004 0.000 0.279 88 Y C 2.432 178.246 175.900 -0.142 0.000 1.157 88 Y CA 1.403 59.434 58.100 -0.116 0.000 1.300 88 Y CB 0.361 38.792 38.460 -0.049 0.000 1.052 88 Y HN 0.535 nan 8.280 nan 0.000 0.529 89 T N -6.063 108.441 114.554 -0.085 0.000 2.993 89 T HA 0.516 4.869 4.350 0.005 0.000 0.260 89 T C 1.293 175.884 174.700 -0.182 0.000 0.939 89 T CA 0.333 62.379 62.100 -0.089 0.000 0.886 89 T CB 0.241 69.096 68.868 -0.021 0.000 1.209 89 T HN 0.160 nan 8.240 nan 0.000 0.518 90 A N 0.172 122.764 122.820 -0.380 0.000 3.250 90 A HA -0.082 4.241 4.320 0.005 0.000 0.256 90 A C 0.486 178.001 177.584 -0.115 0.000 1.231 90 A CA 1.063 52.824 52.037 -0.459 0.000 1.193 90 A CB -2.545 16.287 19.000 -0.279 0.000 1.149 90 A HN 0.713 nan 8.150 nan 0.000 0.930 91 T N -0.269 114.292 114.554 0.012 0.000 2.876 91 T HA 0.659 5.012 4.350 0.005 0.000 0.289 91 T C -0.587 174.267 174.700 0.256 0.000 1.014 91 T CA 0.109 62.310 62.100 0.169 0.000 0.986 91 T CB 1.856 70.769 68.868 0.075 0.000 1.021 91 T HN 1.098 nan 8.240 nan 0.000 0.458 92 L N 2.669 124.052 121.223 0.267 0.000 2.386 92 L HA 0.605 4.948 4.340 0.005 0.000 0.271 92 L C -1.117 175.816 176.870 0.105 0.000 0.993 92 L CA -0.489 54.464 54.840 0.188 0.000 0.819 92 L CB 1.799 43.947 42.059 0.148 0.000 1.294 92 L HN 0.581 nan 8.230 nan 0.000 0.414 93 Q N 3.879 123.725 119.800 0.078 0.000 2.337 93 Q HA 0.853 5.197 4.340 0.005 0.000 0.266 93 Q C -1.146 174.879 176.000 0.042 0.000 1.023 93 Q CA -0.760 55.076 55.803 0.055 0.000 0.829 93 Q CB 2.514 31.281 28.738 0.049 0.000 1.306 93 Q HN 0.807 nan 8.270 nan 0.000 0.449 94 A N 1.975 124.814 122.820 0.033 0.000 2.568 94 A HA 0.635 4.958 4.320 0.005 0.000 0.291 94 A C -1.468 176.130 177.584 0.022 0.000 1.159 94 A CA -0.840 51.214 52.037 0.027 0.000 0.679 94 A CB 1.409 20.422 19.000 0.022 0.000 1.285 94 A HN 0.568 nan 8.150 nan 0.000 0.428 95 K N -0.003 120.409 120.400 0.020 0.000 2.098 95 K HA 0.553 4.876 4.320 0.005 0.000 0.261 95 K C 1.129 177.736 176.600 0.012 0.000 0.987 95 K CA 0.180 56.477 56.287 0.017 0.000 0.916 95 K CB 1.557 34.067 32.500 0.017 0.000 1.039 95 K HN 0.755 nan 8.250 nan 0.000 0.455 96 A N 2.198 125.024 122.820 0.009 0.000 1.978 96 A HA -0.209 4.114 4.320 0.005 0.000 0.220 96 A C 1.697 179.283 177.584 0.004 0.000 1.170 96 A CA 1.862 53.902 52.037 0.005 0.000 0.636 96 A CB -0.634 18.368 19.000 0.003 0.000 0.810 96 A HN 0.923 nan 8.150 nan 0.000 0.448 97 E N -0.722 119.482 120.200 0.007 0.000 2.515 97 E HA -0.144 4.209 4.350 0.005 0.000 0.201 97 E C 0.028 176.634 176.600 0.009 0.000 1.071 97 E CA 1.021 57.425 56.400 0.006 0.000 0.880 97 E CB -0.187 29.518 29.700 0.008 0.000 0.828 97 E HN 0.482 nan 8.360 nan 0.000 0.540 98 D N 0.587 120.994 120.400 0.012 0.000 2.379 98 D HA 0.111 4.755 4.640 0.005 0.000 0.208 98 D C 1.841 178.150 176.300 0.016 0.000 1.065 98 D CA -0.016 53.995 54.000 0.018 0.000 0.848 98 D CB 0.213 41.026 40.800 0.021 0.000 0.949 98 D HN 0.224 nan 8.370 nan 0.000 0.509 99 L N 1.465 122.692 121.223 0.007 0.000 2.042 99 L HA -0.198 4.145 4.340 0.005 0.000 0.210 99 L C 2.166 179.041 176.870 0.009 0.000 1.076 99 L CA 1.417 56.258 54.840 0.000 0.000 0.749 99 L CB -0.265 41.789 42.059 -0.009 0.000 0.893 99 L HN 0.060 nan 8.230 nan 0.000 0.432 100 D N -0.600 119.806 120.400 0.010 0.000 2.123 100 D HA -0.200 4.443 4.640 0.005 0.000 0.200 100 D C 1.440 177.769 176.300 0.048 0.000 0.976 100 D CA 1.475 55.484 54.000 0.015 0.000 0.831 100 D CB -0.575 40.221 40.800 -0.007 0.000 0.974 100 D HN 0.319 nan 8.370 nan 0.000 0.469 101 D N 0.569 121.000 120.400 0.051 0.000 2.117 101 D HA -0.075 4.568 4.640 0.005 0.000 0.197 101 D C 2.243 178.616 176.300 0.122 0.000 0.987 101 D CA 0.736 54.791 54.000 0.091 0.000 0.829 101 D CB -0.279 40.563 40.800 0.070 0.000 0.961 101 D HN 0.220 nan 8.370 nan 0.000 0.460 102 L N -0.106 121.159 121.223 0.071 0.000 2.072 102 L HA -0.069 4.274 4.340 0.005 0.000 0.205 102 L C 2.183 179.082 176.870 0.049 0.000 1.079 102 L CA 0.328 55.197 54.840 0.049 0.000 0.752 102 L CB -0.279 41.782 42.059 0.004 0.000 0.906 102 L HN 0.096 nan 8.230 nan 0.000 0.436 103 L N -0.959 120.292 121.223 0.046 0.000 1.989 103 L HA -0.294 4.049 4.340 0.005 0.000 0.211 103 L C 2.484 179.412 176.870 0.097 0.000 1.071 103 L CA 1.939 56.802 54.840 0.038 0.000 0.749 103 L CB -0.809 41.271 42.059 0.035 0.000 0.890 103 L HN 0.164 nan 8.230 nan 0.000 0.431 104 Y N 0.271 120.575 120.300 0.008 0.000 2.128 104 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 104 Y C 2.423 178.362 175.900 0.064 0.000 1.154 104 Y CA 1.802 59.916 58.100 0.024 0.000 1.149 104 Y CB -0.834 37.654 38.460 0.047 0.000 0.976 104 Y HN 0.297 nan 8.280 nan 0.000 0.505 105 A N 0.277 123.198 122.820 0.170 0.000 1.877 105 A HA -0.139 4.185 4.320 0.005 0.000 0.216 105 A C 2.464 180.084 177.584 0.059 0.000 1.186 105 A CA 2.140 54.295 52.037 0.197 0.000 0.620 105 A CB -1.545 17.588 19.000 0.221 0.000 0.822 105 A HN 0.582 nan 8.150 nan 0.000 0.443 106 A N -0.373 122.456 122.820 0.015 0.000 1.908 106 A HA -0.199 4.124 4.320 0.005 0.000 0.218 106 A C 1.956 179.490 177.584 -0.084 0.000 1.181 106 A CA 1.768 53.786 52.037 -0.031 0.000 0.627 106 A CB -0.522 18.444 19.000 -0.057 0.000 0.818 106 A HN 0.656 nan 8.150 nan 0.000 0.445 107 E N -0.453 119.680 120.200 -0.111 0.000 2.047 107 E HA -0.101 4.252 4.350 0.005 0.000 0.191 107 E C 1.940 178.393 176.600 -0.244 0.000 0.987 107 E CA 1.100 57.409 56.400 -0.151 0.000 0.799 107 E CB -0.241 29.378 29.700 -0.136 0.000 0.752 107 E HN 0.690 nan 8.360 nan 0.000 0.449 108 I N 1.002 121.344 120.570 -0.379 0.000 2.226 108 I HA -0.262 3.912 4.170 0.005 0.000 0.245 108 I C 2.217 178.075 176.117 -0.431 0.000 1.100 108 I CA 1.039 62.018 61.300 -0.535 0.000 1.374 108 I CB -0.156 37.271 38.000 -0.956 0.000 1.057 108 I HN 0.119 nan 8.210 nan 0.000 0.413 109 L N 0.122 121.173 121.223 -0.286 0.000 2.465 109 L HA -0.065 4.278 4.340 0.005 0.000 0.224 109 L C 0.801 177.566 176.870 -0.177 0.000 1.145 109 L CA 0.382 55.081 54.840 -0.235 0.000 0.834 109 L CB -0.398 41.608 42.059 -0.087 0.000 0.944 109 L HN 0.328 nan 8.230 nan 0.000 0.451 110 E N 1.115 121.227 120.200 -0.147 0.000 2.246 110 E HA -0.230 4.123 4.350 0.005 0.000 0.211 110 E C -0.384 176.189 176.600 -0.046 0.000 1.278 110 E CA -0.056 56.283 56.400 -0.102 0.000 0.694 110 E CB -0.960 28.670 29.700 -0.116 0.000 1.166 110 E HN 0.440 nan 8.360 nan 0.000 0.370 111 I N 1.987 122.543 120.570 -0.024 0.000 2.347 111 I HA 0.084 4.257 4.170 0.005 0.000 0.283 111 I C 1.332 177.458 176.117 0.016 0.000 1.058 111 I CA -0.562 60.757 61.300 0.032 0.000 1.202 111 I CB 1.095 39.130 38.000 0.058 0.000 1.386 111 I HN 0.212 nan 8.210 nan 0.000 0.475 112 E N 5.535 125.757 120.200 0.035 0.000 2.038 112 E HA -0.305 4.048 4.350 0.005 0.000 0.195 112 E C 1.835 178.439 176.600 0.008 0.000 1.000 112 E CA 2.140 58.550 56.400 0.017 0.000 0.803 112 E CB -0.209 29.516 29.700 0.042 0.000 0.750 112 E HN 0.578 nan 8.360 nan 0.000 0.448 113 Y N 0.758 121.043 120.300 -0.024 0.000 2.081 113 Y HA -0.224 4.329 4.550 0.004 0.000 0.280 113 Y C 2.059 177.888 175.900 -0.119 0.000 1.163 113 Y CA 2.337 60.411 58.100 -0.042 0.000 1.135 113 Y CB -0.446 38.026 38.460 0.020 0.000 0.970 113 Y HN 0.093 nan 8.280 nan 0.000 0.498 114 L N 0.019 121.115 121.223 -0.212 0.000 2.046 114 L HA -0.220 4.123 4.340 0.005 0.000 0.208 114 L C 2.347 179.058 176.870 -0.265 0.000 1.077 114 L CA 1.885 56.522 54.840 -0.338 0.000 0.747 114 L CB -0.693 41.203 42.059 -0.273 0.000 0.896 114 L HN 0.333 nan 8.230 nan 0.000 0.432 115 E N 0.149 120.246 120.200 -0.170 0.000 2.051 115 E HA -0.284 4.069 4.350 0.005 0.000 0.192 115 E C 2.045 178.552 176.600 -0.155 0.000 0.991 115 E CA 1.355 57.677 56.400 -0.130 0.000 0.799 115 E CB -0.135 29.511 29.700 -0.089 0.000 0.748 115 E HN 0.486 nan 8.360 nan 0.000 0.449 116 E N 0.705 120.793 120.200 -0.187 0.000 2.077 116 E HA -0.226 4.128 4.350 0.005 0.000 0.193 116 E C 2.200 178.663 176.600 -0.228 0.000 0.989 116 E CA 1.044 57.337 56.400 -0.178 0.000 0.800 116 E CB 0.205 29.810 29.700 -0.158 0.000 0.746 116 E HN 0.128 nan 8.360 nan 0.000 0.452 117 Q N -0.253 119.315 119.800 -0.386 0.000 2.137 117 Q HA -0.082 4.261 4.340 0.005 0.000 0.198 117 Q C 2.404 178.274 176.000 -0.218 0.000 0.960 117 Q CA 0.972 56.560 55.803 -0.359 0.000 0.847 117 Q CB -0.344 28.007 28.738 -0.644 0.000 0.915 117 Q HN 0.438 nan 8.270 nan 0.000 0.448 118 C N 0.601 119.782 119.300 -0.197 0.000 2.453 118 C HA -0.071 4.393 4.460 0.005 0.000 0.277 118 C C 2.836 177.776 174.990 -0.085 0.000 1.262 118 C CA 0.294 59.241 59.018 -0.117 0.000 1.718 118 C CB -1.159 26.526 27.740 -0.092 0.000 2.031 118 C HN 0.445 nan 8.230 nan 0.000 0.480 119 L N 0.974 122.144 121.223 -0.089 0.000 2.012 119 L HA -0.229 4.114 4.340 0.005 0.000 0.210 119 L C 2.737 179.572 176.870 -0.059 0.000 1.073 119 L CA 2.045 56.848 54.840 -0.063 0.000 0.748 119 L CB -0.669 41.353 42.059 -0.061 0.000 0.891 119 L HN 0.458 nan 8.230 nan 0.000 0.431 120 K N -0.048 120.307 120.400 -0.074 0.000 2.057 120 K HA -0.262 4.061 4.320 0.005 0.000 0.207 120 K C 2.178 178.749 176.600 -0.047 0.000 1.049 120 K CA 1.726 57.978 56.287 -0.059 0.000 0.931 120 K CB -0.123 32.336 32.500 -0.069 0.000 0.714 120 K HN 0.173 nan 8.250 nan 0.000 0.440 121 M N 0.685 120.253 119.600 -0.054 0.000 2.099 121 M HA -0.127 4.356 4.480 0.005 0.000 0.262 121 M C 1.930 178.213 176.300 -0.029 0.000 1.067 121 M CA 1.407 56.684 55.300 -0.038 0.000 1.124 121 M CB -0.026 32.550 32.600 -0.040 0.000 1.353 121 M HN 0.210 nan 8.290 nan 0.000 0.410 122 L N -0.089 121.115 121.223 -0.031 0.000 2.042 122 L HA -0.251 4.092 4.340 0.005 0.000 0.210 122 L C 2.258 179.115 176.870 -0.020 0.000 1.076 122 L CA 1.621 56.447 54.840 -0.023 0.000 0.749 122 L CB -0.636 41.409 42.059 -0.023 0.000 0.893 122 L HN 0.385 nan 8.230 nan 0.000 0.432 123 E N -0.923 119.263 120.200 -0.023 0.000 2.112 123 E HA -0.173 4.180 4.350 0.005 0.000 0.190 123 E C 2.193 178.783 176.600 -0.016 0.000 0.979 123 E CA 1.603 57.991 56.400 -0.019 0.000 0.814 123 E CB -0.055 29.632 29.700 -0.022 0.000 0.762 123 E HN 0.584 nan 8.360 nan 0.000 0.460 124 T N -0.107 114.436 114.554 -0.017 0.000 2.812 124 T HA -0.109 4.244 4.350 0.005 0.000 0.264 124 T C 1.996 176.689 174.700 -0.011 0.000 1.042 124 T CA 0.653 62.745 62.100 -0.013 0.000 1.140 124 T CB -0.297 68.564 68.868 -0.012 0.000 0.870 124 T HN -0.044 nan 8.240 nan 0.000 0.445 125 I N 1.609 122.172 120.570 -0.012 0.000 2.091 125 I HA -0.113 4.060 4.170 0.005 0.000 0.239 125 I C 2.138 178.250 176.117 -0.009 0.000 1.061 125 I CA 1.286 62.581 61.300 -0.009 0.000 1.317 125 I CB -0.617 37.378 38.000 -0.009 0.000 1.031 125 I HN 0.402 nan 8.210 nan 0.000 0.401 126 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 126 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 126 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 126 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 126 Q HN 0.000 nan 8.270 nan 0.000 0.481