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 1f3h_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLPPAWQPFL KDHRISTFKN WPFLEGCACT PERMAEAGFI HCPTENEPDM DATA SEQUENCE AQCFFcFKEL EGWEPDDDPI EEHKKHSSGc AFLSVKKQFE ELTLGEFLKL DATA SEQUENCE DRERAKNKIA KETNNKKKEF EETAKKVRRA IEQLAA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.706 174.700 0.010 0.000 1.109 5 T CA 0.000 62.110 62.100 0.017 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 L N 2.321 123.555 121.223 0.019 0.000 2.313 6 L HA 0.677 5.021 4.340 0.007 0.000 0.268 6 L C -2.262 174.563 176.870 -0.075 0.000 1.010 6 L CA -2.314 52.531 54.840 0.009 0.000 0.814 6 L CB 0.385 42.529 42.059 0.141 0.000 1.304 6 L HN 0.384 nan 8.230 nan 0.000 0.441 7 P HA 0.080 nan 4.420 nan 0.000 0.262 7 P C -2.120 175.065 177.300 -0.192 0.000 1.199 7 P CA -0.786 62.108 63.100 -0.342 0.000 0.763 7 P CB 0.057 31.285 31.700 -0.787 0.000 0.790 8 P HA -0.333 nan 4.420 nan 0.000 0.222 8 P C 1.122 178.444 177.300 0.038 0.000 1.159 8 P CA 2.473 65.552 63.100 -0.036 0.000 0.920 8 P CB -0.369 31.319 31.700 -0.020 0.000 0.793 9 A N -3.213 119.663 122.820 0.093 0.000 2.264 9 A HA -0.112 4.212 4.320 0.007 0.000 0.207 9 A C 1.107 179.080 177.584 0.648 0.000 1.196 9 A CA 0.802 53.012 52.037 0.289 0.000 0.778 9 A CB -1.359 17.814 19.000 0.288 0.000 0.779 9 A HN 0.292 nan 8.150 nan 0.000 0.483 10 W N -1.003 120.420 121.300 0.206 0.000 2.940 10 W HA 0.157 4.822 4.660 0.008 0.000 0.297 10 W C 1.933 178.590 176.519 0.229 0.000 1.149 10 W CA -0.257 57.320 57.345 0.388 0.000 1.564 10 W CB -0.616 29.074 29.460 0.383 0.000 1.010 10 W HN 0.465 nan 8.180 nan 0.000 0.578 11 Q N 1.155 121.047 119.800 0.154 0.000 2.062 11 Q HA -0.215 4.129 4.340 0.007 0.000 0.209 11 Q C -0.310 175.523 176.000 -0.278 0.000 0.996 11 Q CA 1.876 57.547 55.803 -0.220 0.000 0.859 11 Q CB -1.939 26.360 28.738 -0.732 0.000 0.920 11 Q HN 0.091 nan 8.270 nan 0.000 0.415 12 P HA -0.211 nan 4.420 nan 0.000 0.218 12 P C 0.792 177.490 177.300 -1.003 0.000 1.147 12 P CA 1.356 64.264 63.100 -0.319 0.000 0.827 12 P CB -0.252 31.407 31.700 -0.068 0.000 0.778 13 F N -0.930 118.660 119.950 -0.599 0.000 2.407 13 F HA 0.020 4.552 4.527 0.007 0.000 0.299 13 F C 1.551 176.888 175.800 -0.772 0.000 1.097 13 F CA 0.431 58.010 58.000 -0.701 0.000 1.422 13 F CB -0.039 38.836 39.000 -0.208 0.000 1.067 13 F HN -0.223 nan 8.300 nan 0.000 0.539 14 L N 1.046 121.992 121.223 -0.462 0.000 2.268 14 L HA 0.126 4.470 4.340 0.007 0.000 0.289 14 L C 1.443 178.202 176.870 -0.184 0.000 1.064 14 L CA -0.287 54.337 54.840 -0.359 0.000 0.824 14 L CB 1.163 43.106 42.059 -0.194 0.000 1.202 14 L HN 0.006 nan 8.230 nan 0.000 0.433 15 K N 2.338 122.640 120.400 -0.162 0.000 2.097 15 K HA -0.261 4.063 4.320 0.007 0.000 0.214 15 K C 1.147 177.697 176.600 -0.084 0.000 1.052 15 K CA 2.230 58.450 56.287 -0.111 0.000 0.932 15 K CB 0.141 32.600 32.500 -0.069 0.000 0.716 15 K HN 0.634 nan 8.250 nan 0.000 0.455 16 D N -1.050 119.321 120.400 -0.048 0.000 2.310 16 D HA -0.148 4.497 4.640 0.007 0.000 0.212 16 D C 1.650 177.931 176.300 -0.032 0.000 0.965 16 D CA 0.931 54.908 54.000 -0.040 0.000 0.879 16 D CB -0.033 40.758 40.800 -0.014 0.000 0.921 16 D HN 0.461 nan 8.370 nan 0.000 0.510 17 H N 1.526 120.551 119.070 -0.076 0.000 2.307 17 H HA 0.054 4.615 4.556 0.007 0.000 0.303 17 H C 2.103 177.412 175.328 -0.032 0.000 1.073 17 H CA 1.380 57.395 56.048 -0.053 0.000 1.338 17 H CB 0.213 29.927 29.762 -0.080 0.000 1.389 17 H HN -0.105 nan 8.280 nan 0.000 0.503 18 R N 0.078 120.484 120.500 -0.157 0.000 2.096 18 R HA -0.121 4.223 4.340 0.007 0.000 0.229 18 R C 2.555 178.837 176.300 -0.029 0.000 1.134 18 R CA 1.863 57.909 56.100 -0.090 0.000 0.917 18 R CB -0.660 29.596 30.300 -0.074 0.000 0.832 18 R HN 0.313 nan 8.270 nan 0.000 0.430 19 I N 1.083 121.569 120.570 -0.140 0.000 2.161 19 I HA -0.426 3.748 4.170 0.007 0.000 0.246 19 I C 2.614 178.698 176.117 -0.056 0.000 1.048 19 I CA 2.061 63.233 61.300 -0.213 0.000 1.314 19 I CB -0.502 37.379 38.000 -0.200 0.000 1.014 19 I HN 0.361 nan 8.210 nan 0.000 0.418 20 S N -0.264 115.383 115.700 -0.087 0.000 2.469 20 S HA -0.176 4.298 4.470 0.007 0.000 0.238 20 S C 1.905 176.482 174.600 -0.038 0.000 0.998 20 S CA 1.522 59.677 58.200 -0.075 0.000 0.957 20 S CB -0.882 62.243 63.200 -0.124 0.000 0.764 20 S HN 0.652 nan 8.310 nan 0.000 0.514 21 T N -1.234 113.313 114.554 -0.013 0.000 2.896 21 T HA 0.180 4.534 4.350 0.007 0.000 0.263 21 T C 0.427 175.154 174.700 0.045 0.000 1.050 21 T CA -0.098 61.992 62.100 -0.017 0.000 1.140 21 T CB -0.908 67.907 68.868 -0.089 0.000 0.877 21 T HN 0.291 nan 8.240 nan 0.000 0.457 22 F N 3.192 123.048 119.950 -0.157 0.000 2.504 22 F HA 0.371 4.902 4.527 0.007 0.000 0.365 22 F C 0.793 176.545 175.800 -0.080 0.000 1.140 22 F CA -0.452 57.385 58.000 -0.272 0.000 1.077 22 F CB -0.385 38.313 39.000 -0.503 0.000 1.106 22 F HN -0.005 nan 8.300 nan 0.000 0.578 23 K N 2.543 123.040 120.400 0.161 0.000 2.507 23 K HA 0.276 4.601 4.320 0.007 0.000 0.252 23 K C -0.012 176.709 176.600 0.202 0.000 0.943 23 K CA -0.826 55.556 56.287 0.157 0.000 0.808 23 K CB 1.613 34.187 32.500 0.123 0.000 1.142 23 K HN 0.603 nan 8.250 nan 0.000 0.426 24 N N 1.044 119.840 118.700 0.160 0.000 2.829 24 N HA -0.191 4.553 4.740 0.007 0.000 0.250 24 N C -0.676 174.943 175.510 0.183 0.000 1.090 24 N CA 0.314 53.448 53.050 0.140 0.000 0.781 24 N CB -0.444 38.122 38.487 0.131 0.000 1.124 24 N HN 0.639 nan 8.380 nan 0.000 0.559 25 W N 2.340 123.612 121.300 -0.048 0.000 2.170 25 W HA 0.155 4.819 4.660 0.006 0.000 0.336 25 W C -1.752 174.715 176.519 -0.086 0.000 1.283 25 W CA -0.851 56.438 57.345 -0.093 0.000 1.224 25 W CB 0.699 30.116 29.460 -0.071 0.000 1.132 25 W HN 0.015 nan 8.180 nan 0.000 0.571 26 P HA 0.058 nan 4.420 nan 0.000 0.229 26 P C -0.045 176.750 177.300 -0.842 0.000 1.160 26 P CA 0.547 63.189 63.100 -0.763 0.000 0.855 26 P CB 0.275 31.386 31.700 -0.982 0.000 0.898 27 F N 1.304 120.880 119.950 -0.624 0.000 2.464 27 F HA 0.226 4.759 4.527 0.009 0.000 0.353 27 F C 1.411 177.265 175.800 0.090 0.000 1.191 27 F CA -0.111 57.773 58.000 -0.194 0.000 1.147 27 F CB -0.267 38.664 39.000 -0.116 0.000 1.294 27 F HN -0.220 nan 8.300 nan 0.000 0.583 28 L N 0.760 122.042 121.223 0.099 0.000 2.760 28 L HA 0.397 4.742 4.340 0.007 0.000 0.213 28 L C 0.165 177.086 176.870 0.084 0.000 2.003 28 L CA -1.255 53.653 54.840 0.113 0.000 2.737 28 L CB 0.073 42.163 42.059 0.052 0.000 2.794 28 L HN 0.167 nan 8.230 nan 0.000 0.633 29 E N 0.652 120.880 120.200 0.045 0.000 2.585 29 E HA 0.243 4.597 4.350 0.007 0.000 0.252 29 E C 0.622 177.245 176.600 0.039 0.000 0.981 29 E CA 0.985 57.405 56.400 0.033 0.000 0.943 29 E CB -0.108 29.603 29.700 0.018 0.000 0.923 29 E HN 0.713 nan 8.360 nan 0.000 0.486 30 G N 2.029 110.854 108.800 0.042 0.000 2.345 30 G HA2 -0.333 3.631 3.960 0.007 0.000 0.218 30 G HA3 -0.333 3.631 3.960 0.007 0.000 0.218 30 G C 0.491 175.431 174.900 0.066 0.000 1.058 30 G CA -0.155 44.971 45.100 0.045 0.000 0.632 30 G HN 0.668 nan 8.290 nan 0.000 0.508 31 C N 1.772 121.130 119.300 0.097 0.000 2.657 31 C HA 0.631 5.096 4.460 0.007 0.000 0.404 31 C C 2.289 177.346 174.990 0.112 0.000 1.291 31 C CA 0.565 59.666 59.018 0.138 0.000 2.218 31 C CB 0.891 28.771 27.740 0.234 0.000 2.687 31 C HN 1.011 nan 8.230 nan 0.000 0.634 32 A N 0.880 123.761 122.820 0.101 0.000 2.119 32 A HA 0.014 4.338 4.320 0.007 0.000 0.216 32 A C 1.312 178.940 177.584 0.072 0.000 1.152 32 A CA 1.153 53.235 52.037 0.074 0.000 0.708 32 A CB -0.348 18.692 19.000 0.066 0.000 0.805 32 A HN 1.135 nan 8.150 nan 0.000 0.460 33 C N 0.683 120.052 119.300 0.114 0.000 2.641 33 C HA 0.540 5.005 4.460 0.007 0.000 0.294 33 C C 0.733 175.861 174.990 0.230 0.000 1.496 33 C CA -0.350 58.721 59.018 0.088 0.000 1.672 33 C CB -2.040 25.735 27.740 0.058 0.000 2.763 33 C HN 0.441 nan 8.230 nan 0.000 0.545 34 T N -1.131 113.492 114.554 0.115 0.000 2.856 34 T HA 0.283 4.638 4.350 0.007 0.000 0.306 34 T C -1.387 173.129 174.700 -0.307 0.000 1.062 34 T CA -0.573 61.571 62.100 0.074 0.000 1.083 34 T CB 0.540 69.405 68.868 -0.006 0.000 0.984 34 T HN 0.217 nan 8.240 nan 0.000 0.542 35 P HA -0.204 nan 4.420 nan 0.000 0.216 35 P C 1.676 178.368 177.300 -1.013 0.000 1.157 35 P CA 0.980 63.301 63.100 -1.299 0.000 0.880 35 P CB 0.061 31.282 31.700 -0.799 0.000 0.791 36 E N -0.285 119.603 120.200 -0.520 0.000 2.058 36 E HA -0.227 4.127 4.350 0.007 0.000 0.194 36 E C 2.022 178.453 176.600 -0.282 0.000 0.997 36 E CA 1.330 57.527 56.400 -0.338 0.000 0.801 36 E CB -0.245 29.341 29.700 -0.191 0.000 0.746 36 E HN 0.090 nan 8.360 nan 0.000 0.450 37 R N -0.532 119.821 120.500 -0.245 0.000 2.193 37 R HA 0.029 4.373 4.340 0.007 0.000 0.213 37 R C 2.305 178.516 176.300 -0.149 0.000 1.055 37 R CA 0.371 56.384 56.100 -0.145 0.000 0.995 37 R CB -0.244 30.006 30.300 -0.083 0.000 0.893 37 R HN 0.313 nan 8.270 nan 0.000 0.459 38 M N -0.011 119.393 119.600 -0.326 0.000 2.064 38 M HA -0.051 4.433 4.480 0.007 0.000 0.260 38 M C 2.408 178.664 176.300 -0.073 0.000 1.073 38 M CA 1.540 56.696 55.300 -0.240 0.000 1.124 38 M CB -0.920 31.264 32.600 -0.693 0.000 1.326 38 M HN 0.065 nan 8.290 nan 0.000 0.410 39 A N 1.298 123.918 122.820 -0.334 0.000 1.903 39 A HA -0.235 4.090 4.320 0.007 0.000 0.219 39 A C 1.796 179.325 177.584 -0.091 0.000 1.191 39 A CA 2.324 54.234 52.037 -0.211 0.000 0.638 39 A CB -1.136 17.679 19.000 -0.309 0.000 0.823 39 A HN 0.742 nan 8.150 nan 0.000 0.451 40 E N -0.421 119.746 120.200 -0.055 0.000 2.472 40 E HA 0.123 4.477 4.350 0.007 0.000 0.200 40 E C 1.463 178.140 176.600 0.128 0.000 1.046 40 E CA 0.773 57.198 56.400 0.041 0.000 0.871 40 E CB -0.252 29.460 29.700 0.021 0.000 0.806 40 E HN 0.550 nan 8.360 nan 0.000 0.533 41 A N 0.728 123.596 122.820 0.080 0.000 2.252 41 A HA 0.484 4.808 4.320 0.007 0.000 0.213 41 A C 1.833 179.278 177.584 -0.231 0.000 1.188 41 A CA 0.442 52.549 52.037 0.117 0.000 0.863 41 A CB 0.266 19.468 19.000 0.337 0.000 0.893 41 A HN 0.454 nan 8.150 nan 0.000 0.495 42 G N -1.839 106.716 108.800 -0.408 0.000 2.192 42 G HA2 -0.152 3.812 3.960 0.007 0.000 0.193 42 G HA3 -0.152 3.812 3.960 0.007 0.000 0.193 42 G C -0.028 174.512 174.900 -0.600 0.000 0.999 42 G CA -0.142 44.516 45.100 -0.737 0.000 0.659 42 G HN 0.292 nan 8.290 nan 0.000 0.503 43 F N 1.000 120.931 119.950 -0.031 0.000 2.370 43 F HA 0.782 5.312 4.527 0.006 0.000 0.324 43 F C 0.769 176.631 175.800 0.103 0.000 1.116 43 F CA -0.945 57.066 58.000 0.017 0.000 1.123 43 F CB 0.862 39.867 39.000 0.009 0.000 1.238 43 F HN -0.142 nan 8.300 nan 0.000 0.536 44 I N 0.748 121.427 120.570 0.181 0.000 2.647 44 I HA 0.148 4.322 4.170 0.007 0.000 0.295 44 I C -0.313 175.658 176.117 -0.242 0.000 1.078 44 I CA -0.629 60.673 61.300 0.004 0.000 1.048 44 I CB 1.838 39.859 38.000 0.035 0.000 1.239 44 I HN 0.647 nan 8.210 nan 0.000 0.421 45 H N 4.780 123.383 119.070 -0.778 0.000 2.819 45 H HA 0.218 4.778 4.556 0.007 0.000 0.303 45 H C -0.850 174.327 175.328 -0.251 0.000 1.058 45 H CA -0.045 55.578 56.048 -0.709 0.000 1.471 45 H CB 0.879 30.065 29.762 -0.960 0.000 1.480 45 H HN 0.542 nan 8.280 nan 0.000 0.517 46 C N 8.663 127.809 119.300 -0.255 0.000 3.169 46 C HA 0.218 4.682 4.460 0.007 0.000 0.232 46 C C -2.302 172.549 174.990 -0.232 0.000 1.316 46 C CA -1.321 57.592 59.018 -0.176 0.000 1.545 46 C CB -0.254 27.464 27.740 -0.035 0.000 1.785 46 C HN 0.667 nan 8.230 nan 0.000 0.454 47 P HA 0.171 nan 4.420 nan 0.000 0.276 47 P C 0.034 177.265 177.300 -0.116 0.000 1.264 47 P CA 0.839 63.764 63.100 -0.291 0.000 0.769 47 P CB 0.958 32.411 31.700 -0.412 0.000 0.840 48 T N 2.295 116.817 114.554 -0.054 0.000 2.874 48 T HA 0.068 4.423 4.350 0.007 0.000 0.281 48 T C 1.379 176.072 174.700 -0.012 0.000 0.994 48 T CA -0.103 61.985 62.100 -0.021 0.000 1.015 48 T CB 1.084 69.951 68.868 -0.001 0.000 1.028 48 T HN 0.358 nan 8.240 nan 0.000 0.523 49 E N 1.018 121.215 120.200 -0.004 0.000 2.150 49 E HA -0.066 4.289 4.350 0.007 0.000 0.193 49 E C 1.094 177.697 176.600 0.006 0.000 0.985 49 E CA 1.361 57.761 56.400 0.001 0.000 0.814 49 E CB -0.145 29.555 29.700 0.002 0.000 0.752 49 E HN 0.466 nan 8.360 nan 0.000 0.466 50 N N 0.238 118.942 118.700 0.006 0.000 2.230 50 N HA 0.082 4.826 4.740 0.007 0.000 0.202 50 N C -0.784 174.736 175.510 0.017 0.000 1.119 50 N CA 0.136 53.192 53.050 0.010 0.000 0.851 50 N CB 0.772 39.263 38.487 0.007 0.000 0.990 50 N HN -0.040 nan 8.380 nan 0.000 0.497 51 E N -0.356 119.856 120.200 0.020 0.000 3.191 51 E HA 0.147 4.502 4.350 0.007 0.000 0.303 51 E C -2.371 174.256 176.600 0.045 0.000 1.197 51 E CA -1.050 55.372 56.400 0.038 0.000 0.901 51 E CB 1.515 31.235 29.700 0.034 0.000 1.446 51 E HN 0.108 nan 8.360 nan 0.000 0.385 52 P HA 0.072 nan 4.420 nan 0.000 0.257 52 P C 0.288 177.722 177.300 0.223 0.000 1.281 52 P CA 0.394 63.542 63.100 0.080 0.000 0.826 52 P CB 0.260 31.999 31.700 0.065 0.000 1.237 53 D N -1.948 118.624 120.400 0.287 0.000 2.571 53 D HA 0.135 4.779 4.640 0.007 0.000 0.239 53 D C 0.113 176.785 176.300 0.620 0.000 1.267 53 D CA -0.531 53.788 54.000 0.532 0.000 0.823 53 D CB -0.294 40.771 40.800 0.442 0.000 1.056 53 D HN -0.024 nan 8.370 nan 0.000 0.494 54 M N 2.198 122.000 119.600 0.337 0.000 2.251 54 M HA 0.422 4.906 4.480 0.007 0.000 0.346 54 M C -0.845 175.603 176.300 0.247 0.000 1.499 54 M CA -0.237 55.210 55.300 0.245 0.000 1.128 54 M CB 0.499 33.151 32.600 0.088 0.000 1.809 54 M HN 0.214 nan 8.290 nan 0.000 0.464 55 A N 5.846 128.856 122.820 0.317 0.000 2.422 55 A HA 0.758 5.082 4.320 0.007 0.000 0.302 55 A C -1.476 176.307 177.584 0.332 0.000 1.041 55 A CA -0.825 51.347 52.037 0.226 0.000 0.708 55 A CB 1.280 20.342 19.000 0.102 0.000 1.257 55 A HN 0.770 nan 8.150 nan 0.000 0.414 56 Q N 0.537 120.512 119.800 0.291 0.000 2.375 56 Q HA 0.565 4.910 4.340 0.007 0.000 0.271 56 Q C -0.393 175.654 176.000 0.079 0.000 1.074 56 Q CA -0.760 55.217 55.803 0.289 0.000 0.808 56 Q CB 1.696 30.522 28.738 0.147 0.000 1.327 56 Q HN 0.780 nan 8.270 nan 0.000 0.441 57 C N 4.600 123.791 119.300 -0.182 0.000 2.531 57 C HA -0.007 4.457 4.460 0.007 0.000 0.401 57 C C 1.548 176.207 174.990 -0.551 0.000 1.473 57 C CA -0.286 58.412 59.018 -0.533 0.000 1.472 57 C CB -1.880 25.575 27.740 -0.474 0.000 2.429 57 C HN 0.984 nan 8.230 nan 0.000 0.620 58 F N 5.007 124.618 119.950 -0.565 0.000 2.236 58 F HA -0.045 4.487 4.527 0.009 0.000 0.302 58 F C 1.358 176.653 175.800 -0.842 0.000 1.073 58 F CA 1.368 58.980 58.000 -0.646 0.000 1.336 58 F CB -0.776 37.951 39.000 -0.454 0.000 1.040 58 F HN 0.565 nan 8.300 nan 0.000 0.507 59 F N 2.094 120.808 119.950 -2.059 0.000 2.084 59 F HA 0.068 4.598 4.527 0.006 0.000 0.283 59 F C 1.524 176.916 175.800 -0.680 0.000 1.141 59 F CA 0.525 57.700 58.000 -1.376 0.000 1.146 59 F CB -0.664 37.656 39.000 -1.134 0.000 1.035 59 F HN 0.086 nan 8.300 nan 0.000 0.485 60 c N 1.405 119.853 118.600 -0.254 0.000 2.262 60 c HA 0.280 4.854 4.570 0.007 0.000 0.413 60 c C 0.905 175.012 174.090 0.028 0.000 1.019 60 c CA -1.320 55.014 56.329 0.008 0.000 1.320 60 c CB -2.685 39.906 42.510 0.134 0.000 1.657 60 c HN 0.369 nan 8.230 nan 0.000 0.510 61 F N 0.539 120.424 119.950 -0.108 0.000 2.560 61 F HA -0.092 4.439 4.527 0.006 0.000 0.288 61 F C 1.674 177.473 175.800 -0.001 0.000 1.267 61 F CA 0.730 58.694 58.000 -0.060 0.000 1.501 61 F CB -1.060 37.905 39.000 -0.059 0.000 1.123 61 F HN 0.602 nan 8.300 nan 0.000 0.633 62 K N 1.845 122.332 120.400 0.145 0.000 2.524 62 K HA -0.013 4.312 4.320 0.007 0.000 0.279 62 K C 0.221 176.924 176.600 0.170 0.000 0.993 62 K CA 0.298 56.669 56.287 0.139 0.000 1.030 62 K CB 0.405 32.980 32.500 0.125 0.000 0.891 62 K HN 0.321 nan 8.250 nan 0.000 0.488 63 E N 3.966 124.264 120.200 0.165 0.000 2.221 63 E HA 0.506 4.860 4.350 0.007 0.000 0.268 63 E C -0.761 175.938 176.600 0.165 0.000 0.933 63 E CA -0.950 55.557 56.400 0.179 0.000 0.809 63 E CB 1.568 31.351 29.700 0.138 0.000 1.190 63 E HN 0.382 nan 8.360 nan 0.000 0.406 64 L N 1.403 122.735 121.223 0.182 0.000 2.505 64 L HA 0.370 4.715 4.340 0.007 0.000 0.259 64 L C -0.872 176.032 176.870 0.057 0.000 0.952 64 L CA -0.753 54.132 54.840 0.075 0.000 0.840 64 L CB 2.127 44.189 42.059 0.005 0.000 1.358 64 L HN 0.622 nan 8.230 nan 0.000 0.409 65 E N 0.114 120.227 120.200 -0.145 0.000 2.431 65 E HA 0.783 5.137 4.350 0.007 0.000 0.268 65 E C 0.054 176.391 176.600 -0.438 0.000 0.953 65 E CA -0.703 55.606 56.400 -0.151 0.000 0.810 65 E CB 1.566 31.257 29.700 -0.015 0.000 1.369 65 E HN 0.740 nan 8.360 nan 0.000 0.440 66 G N 0.026 108.642 108.800 -0.306 0.000 2.325 66 G HA2 -0.227 3.737 3.960 0.007 0.000 0.248 66 G HA3 -0.227 3.737 3.960 0.007 0.000 0.248 66 G C -1.193 173.440 174.900 -0.445 0.000 1.108 66 G CA -0.487 44.434 45.100 -0.299 0.000 0.881 66 G HN 0.308 nan 8.290 nan 0.000 0.494 67 W N 0.752 121.934 121.300 -0.197 0.000 2.322 67 W HA 0.568 5.233 4.660 0.008 0.000 0.307 67 W C 0.747 176.778 176.519 -0.813 0.000 1.220 67 W CA -0.568 56.495 57.345 -0.470 0.000 1.210 67 W CB 0.771 29.922 29.460 -0.515 0.000 1.223 67 W HN 0.259 nan 8.180 nan 0.000 0.511 68 E N 4.521 124.487 120.200 -0.389 0.000 2.183 68 E HA 0.164 4.518 4.350 0.007 0.000 0.271 68 E C -1.924 174.525 176.600 -0.251 0.000 0.919 68 E CA -1.967 54.261 56.400 -0.287 0.000 0.781 68 E CB 1.676 31.317 29.700 -0.097 0.000 1.140 68 E HN 0.104 nan 8.360 nan 0.000 0.402 69 P HA -0.229 nan 4.420 nan 0.000 0.220 69 P C 0.490 177.842 177.300 0.087 0.000 1.144 69 P CA 1.360 64.556 63.100 0.160 0.000 0.808 69 P CB 0.250 32.103 31.700 0.255 0.000 0.763 70 D N -1.792 118.633 120.400 0.042 0.000 2.379 70 D HA -0.018 4.627 4.640 0.007 0.000 0.208 70 D C -0.177 176.152 176.300 0.048 0.000 1.065 70 D CA 0.167 54.194 54.000 0.045 0.000 0.848 70 D CB 0.096 40.916 40.800 0.032 0.000 0.949 70 D HN 0.101 nan 8.370 nan 0.000 0.509 71 D N 1.586 122.021 120.400 0.058 0.000 2.358 71 D HA -0.008 4.637 4.640 0.007 0.000 0.258 71 D C -0.066 176.323 176.300 0.148 0.000 1.223 71 D CA 0.096 54.166 54.000 0.116 0.000 0.886 71 D CB 0.979 41.914 40.800 0.226 0.000 1.120 71 D HN -0.032 nan 8.370 nan 0.000 0.482 72 D N 3.615 124.090 120.400 0.124 0.000 2.359 72 D HA 0.084 4.729 4.640 0.007 0.000 0.250 72 D C -1.744 174.665 176.300 0.182 0.000 1.264 72 D CA -2.034 52.036 54.000 0.118 0.000 0.911 72 D CB 1.214 42.068 40.800 0.089 0.000 1.056 72 D HN 0.031 nan 8.370 nan 0.000 0.499 73 P HA -0.090 nan 4.420 nan 0.000 0.221 73 P C 1.384 178.934 177.300 0.417 0.000 1.145 73 P CA 0.753 64.002 63.100 0.248 0.000 0.795 73 P CB 0.387 32.135 31.700 0.079 0.000 0.775 74 I N -0.581 120.157 120.570 0.281 0.000 2.146 74 I HA -0.195 3.979 4.170 0.007 0.000 0.231 74 I C 2.298 178.555 176.117 0.233 0.000 1.063 74 I CA 1.303 62.758 61.300 0.259 0.000 1.340 74 I CB -0.670 37.421 38.000 0.151 0.000 1.100 74 I HN -0.189 nan 8.210 nan 0.000 0.403 75 E N 0.748 121.037 120.200 0.148 0.000 2.233 75 E HA -0.253 4.101 4.350 0.007 0.000 0.199 75 E C 1.960 178.622 176.600 0.104 0.000 1.004 75 E CA 1.113 57.579 56.400 0.110 0.000 0.819 75 E CB -0.022 29.722 29.700 0.073 0.000 0.738 75 E HN 0.263 nan 8.360 nan 0.000 0.478 76 E N -0.502 119.768 120.200 0.117 0.000 2.012 76 E HA -0.230 4.124 4.350 0.007 0.000 0.197 76 E C 2.021 178.648 176.600 0.044 0.000 1.007 76 E CA 1.474 57.868 56.400 -0.011 0.000 0.816 76 E CB -0.662 29.068 29.700 0.051 0.000 0.762 76 E HN 0.574 nan 8.360 nan 0.000 0.451 77 H N 0.741 119.930 119.070 0.199 0.000 2.321 77 H HA -0.122 4.438 4.556 0.006 0.000 0.295 77 H C 1.800 177.225 175.328 0.163 0.000 1.102 77 H CA 1.910 58.132 56.048 0.290 0.000 1.266 77 H CB 0.239 30.224 29.762 0.373 0.000 1.363 77 H HN 0.013 nan 8.280 nan 0.000 0.492 78 K N 0.195 120.763 120.400 0.280 0.000 2.362 78 K HA -0.109 4.216 4.320 0.007 0.000 0.200 78 K C 2.057 178.752 176.600 0.159 0.000 1.046 78 K CA 0.834 57.220 56.287 0.163 0.000 0.952 78 K CB 0.183 32.740 32.500 0.095 0.000 0.753 78 K HN 0.319 nan 8.250 nan 0.000 0.466 79 K N 0.869 121.361 120.400 0.154 0.000 2.020 79 K HA -0.048 4.276 4.320 0.007 0.000 0.206 79 K C 1.388 178.167 176.600 0.298 0.000 1.038 79 K CA 0.912 57.301 56.287 0.171 0.000 0.947 79 K CB 0.030 32.582 32.500 0.087 0.000 0.744 79 K HN 0.269 nan 8.250 nan 0.000 0.442 80 H N -1.094 118.049 119.070 0.120 0.000 2.553 80 H HA 0.072 4.632 4.556 0.006 0.000 0.269 80 H C 0.266 175.674 175.328 0.133 0.000 1.011 80 H CA 0.026 56.135 56.048 0.101 0.000 1.150 80 H CB 0.520 30.324 29.762 0.071 0.000 1.339 80 H HN 0.055 nan 8.280 nan 0.000 0.604 81 S N -0.354 115.522 115.700 0.293 0.000 2.885 81 S HA -0.009 4.466 4.470 0.007 0.000 0.238 81 S C 1.352 176.085 174.600 0.222 0.000 0.766 81 S CA -0.002 58.355 58.200 0.261 0.000 1.089 81 S CB -0.118 63.275 63.200 0.322 0.000 1.396 81 S HN 0.301 nan 8.310 nan 0.000 0.509 82 S N 0.873 116.676 115.700 0.172 0.000 2.441 82 S HA -0.181 4.293 4.470 0.007 0.000 0.249 82 S C 1.481 176.138 174.600 0.096 0.000 1.097 82 S CA 2.135 60.405 58.200 0.118 0.000 1.080 82 S CB -0.482 62.774 63.200 0.094 0.000 0.914 82 S HN 0.843 nan 8.310 nan 0.000 0.464 83 G N -0.179 108.685 108.800 0.106 0.000 3.562 83 G HA2 0.315 4.279 3.960 0.007 0.000 0.279 83 G HA3 0.315 4.279 3.960 0.007 0.000 0.279 83 G C -0.120 174.855 174.900 0.125 0.000 1.314 83 G CA -0.122 45.035 45.100 0.095 0.000 1.189 83 G HN 0.529 nan 8.290 nan 0.000 0.562 84 c N 0.836 119.519 118.600 0.138 0.000 2.369 84 c HA 0.632 5.207 4.570 0.007 0.000 0.358 84 c C 1.925 176.107 174.090 0.154 0.000 1.274 84 c CA 0.056 56.505 56.329 0.200 0.000 1.935 84 c CB 0.515 43.142 42.510 0.195 0.000 2.431 84 c HN 0.561 nan 8.230 nan 0.000 0.545 85 A N 4.526 127.522 122.820 0.293 0.000 1.897 85 A HA -0.033 4.291 4.320 0.007 0.000 0.215 85 A C 1.810 179.298 177.584 -0.158 0.000 1.181 85 A CA 1.278 53.409 52.037 0.156 0.000 0.620 85 A CB -0.790 18.471 19.000 0.436 0.000 0.821 85 A HN 0.981 nan 8.150 nan 0.000 0.443 86 F N 1.317 120.873 119.950 -0.657 0.000 2.082 86 F HA -0.293 4.238 4.527 0.006 0.000 0.298 86 F C 1.909 177.505 175.800 -0.340 0.000 1.091 86 F CA 2.206 59.801 58.000 -0.675 0.000 1.230 86 F CB -0.286 38.346 39.000 -0.614 0.000 0.983 86 F HN 0.187 nan 8.300 nan 0.000 0.485 87 L N -0.257 120.916 121.223 -0.083 0.000 2.261 87 L HA -0.208 4.136 4.340 0.007 0.000 0.216 87 L C 2.102 178.878 176.870 -0.157 0.000 1.114 87 L CA 1.458 56.219 54.840 -0.131 0.000 0.777 87 L CB -1.254 40.714 42.059 -0.152 0.000 0.910 87 L HN 0.310 nan 8.230 nan 0.000 0.440 88 S N -1.806 113.799 115.700 -0.158 0.000 2.556 88 S HA 0.109 4.583 4.470 0.007 0.000 0.216 88 S C 0.738 175.240 174.600 -0.164 0.000 0.970 88 S CA -0.417 57.709 58.200 -0.123 0.000 0.912 88 S CB -0.052 63.108 63.200 -0.067 0.000 0.790 88 S HN 0.075 nan 8.310 nan 0.000 0.504 89 V N 4.209 123.957 119.914 -0.277 0.000 2.341 89 V HA 0.122 4.246 4.120 0.007 0.000 0.248 89 V C 0.471 176.403 176.094 -0.271 0.000 1.107 89 V CA -0.045 62.070 62.300 -0.308 0.000 1.069 89 V CB -0.568 30.953 31.823 -0.503 0.000 1.177 89 V HN 0.539 nan 8.190 nan 0.000 0.492 90 K N 4.346 124.650 120.400 -0.160 0.000 2.598 90 K HA 0.604 4.929 4.320 0.007 0.000 0.226 90 K C -0.457 176.093 176.600 -0.083 0.000 1.156 90 K CA -0.555 55.662 56.287 -0.116 0.000 1.122 90 K CB 0.535 32.985 32.500 -0.083 0.000 1.739 90 K HN 0.419 nan 8.250 nan 0.000 0.472 91 K N 0.828 121.179 120.400 -0.081 0.000 2.578 91 K HA 0.181 4.505 4.320 0.007 0.000 0.269 91 K C -0.905 175.684 176.600 -0.018 0.000 0.941 91 K CA -0.934 55.327 56.287 -0.044 0.000 0.847 91 K CB 1.959 34.436 32.500 -0.038 0.000 1.397 91 K HN 0.127 nan 8.250 nan 0.000 0.422 92 Q N 0.921 120.725 119.800 0.006 0.000 2.396 92 Q HA 0.126 4.470 4.340 0.007 0.000 0.221 92 Q C 0.855 176.924 176.000 0.114 0.000 1.025 92 Q CA 0.083 55.920 55.803 0.057 0.000 0.946 92 Q CB 0.297 29.065 28.738 0.050 0.000 1.224 92 Q HN 0.567 nan 8.270 nan 0.000 0.539 93 F N 2.052 121.997 119.950 -0.009 0.000 2.015 93 F HA -0.269 4.262 4.527 0.007 0.000 0.297 93 F C 1.776 177.543 175.800 -0.056 0.000 1.141 93 F CA 2.285 60.281 58.000 -0.006 0.000 1.192 93 F CB -0.199 38.810 39.000 0.014 0.000 0.957 93 F HN 0.644 nan 8.300 nan 0.000 0.491 94 E N -0.302 119.811 120.200 -0.145 0.000 2.393 94 E HA -0.270 4.084 4.350 0.007 0.000 0.201 94 E C 1.732 178.216 176.600 -0.194 0.000 1.025 94 E CA 1.149 57.396 56.400 -0.255 0.000 0.856 94 E CB -0.586 29.048 29.700 -0.111 0.000 0.771 94 E HN 0.648 nan 8.360 nan 0.000 0.526 95 E N 0.523 120.649 120.200 -0.123 0.000 2.489 95 E HA 0.062 4.416 4.350 0.007 0.000 0.193 95 E C 0.137 176.677 176.600 -0.100 0.000 1.057 95 E CA -0.179 56.166 56.400 -0.091 0.000 0.866 95 E CB 0.304 29.975 29.700 -0.049 0.000 0.916 95 E HN 0.134 nan 8.360 nan 0.000 0.500 96 L N 1.058 122.191 121.223 -0.149 0.000 2.357 96 L HA 0.237 4.581 4.340 0.007 0.000 0.273 96 L C 0.205 176.996 176.870 -0.132 0.000 1.080 96 L CA -0.602 54.168 54.840 -0.117 0.000 0.803 96 L CB 1.727 43.729 42.059 -0.096 0.000 1.174 96 L HN -0.072 nan 8.230 nan 0.000 0.443 97 T N 3.354 117.865 114.554 -0.071 0.000 2.870 97 T HA 0.097 4.452 4.350 0.007 0.000 0.300 97 T C 1.659 176.337 174.700 -0.037 0.000 0.989 97 T CA -0.602 61.464 62.100 -0.058 0.000 1.139 97 T CB 0.852 69.703 68.868 -0.028 0.000 0.920 97 T HN 0.376 nan 8.240 nan 0.000 0.537 98 L N 2.722 123.911 121.223 -0.056 0.000 2.211 98 L HA -0.175 4.169 4.340 0.007 0.000 0.216 98 L C 2.547 179.461 176.870 0.073 0.000 1.092 98 L CA 2.087 56.927 54.840 0.001 0.000 0.767 98 L CB -1.865 40.196 42.059 0.004 0.000 0.894 98 L HN 0.901 nan 8.230 nan 0.000 0.437 99 G N -0.135 108.683 108.800 0.030 0.000 2.575 99 G HA2 -0.259 3.706 3.960 0.007 0.000 0.215 99 G HA3 -0.259 3.706 3.960 0.007 0.000 0.215 99 G C 1.368 176.283 174.900 0.025 0.000 1.262 99 G CA 0.638 45.752 45.100 0.024 0.000 0.807 99 G HN 0.373 nan 8.290 nan 0.000 0.567 100 E N -0.446 119.767 120.200 0.021 0.000 2.136 100 E HA -0.281 4.074 4.350 0.007 0.000 0.208 100 E C 2.059 178.679 176.600 0.034 0.000 1.035 100 E CA 1.631 58.044 56.400 0.023 0.000 0.838 100 E CB -0.310 29.400 29.700 0.017 0.000 0.748 100 E HN 0.449 nan 8.360 nan 0.000 0.459 101 F N 0.849 120.721 119.950 -0.130 0.000 2.084 101 F HA -0.122 4.409 4.527 0.008 0.000 0.296 101 F C 1.984 177.646 175.800 -0.230 0.000 1.111 101 F CA 1.226 59.101 58.000 -0.208 0.000 1.224 101 F CB -0.210 38.597 39.000 -0.322 0.000 0.991 101 F HN -0.090 nan 8.300 nan 0.000 0.471 102 L N 0.444 121.530 121.223 -0.227 0.000 2.131 102 L HA -0.232 4.113 4.340 0.007 0.000 0.210 102 L C 2.584 179.314 176.870 -0.233 0.000 1.092 102 L CA 1.625 56.283 54.840 -0.304 0.000 0.759 102 L CB -0.677 41.353 42.059 -0.048 0.000 0.903 102 L HN 0.197 nan 8.230 nan 0.000 0.435 103 K N 0.704 121.023 120.400 -0.134 0.000 2.009 103 K HA -0.192 4.133 4.320 0.007 0.000 0.210 103 K C 2.080 178.649 176.600 -0.052 0.000 1.049 103 K CA 1.446 57.694 56.287 -0.066 0.000 0.929 103 K CB -0.105 32.383 32.500 -0.020 0.000 0.714 103 K HN 0.237 nan 8.250 nan 0.000 0.440 104 L N 0.546 121.741 121.223 -0.047 0.000 2.201 104 L HA -0.132 4.213 4.340 0.007 0.000 0.212 104 L C 1.938 178.874 176.870 0.110 0.000 1.105 104 L CA 0.929 55.872 54.840 0.172 0.000 0.775 104 L CB -0.357 41.879 42.059 0.294 0.000 0.913 104 L HN 0.237 nan 8.230 nan 0.000 0.440 105 D N -0.133 120.100 120.400 -0.279 0.000 2.371 105 D HA -0.093 4.552 4.640 0.007 0.000 0.221 105 D C 2.241 178.484 176.300 -0.096 0.000 0.986 105 D CA 0.657 54.524 54.000 -0.222 0.000 0.899 105 D CB 0.277 40.688 40.800 -0.649 0.000 0.902 105 D HN 0.141 nan 8.370 nan 0.000 0.530 106 R N -0.106 120.337 120.500 -0.095 0.000 2.052 106 R HA 0.050 4.394 4.340 0.007 0.000 0.224 106 R C 2.108 178.361 176.300 -0.077 0.000 1.149 106 R CA 0.721 56.783 56.100 -0.063 0.000 0.962 106 R CB -0.069 30.202 30.300 -0.048 0.000 0.856 106 R HN 0.256 nan 8.270 nan 0.000 0.433 107 E N 0.571 120.725 120.200 -0.076 0.000 2.065 107 E HA -0.264 4.090 4.350 0.007 0.000 0.201 107 E C 2.118 178.507 176.600 -0.351 0.000 1.016 107 E CA 1.046 57.344 56.400 -0.169 0.000 0.818 107 E CB -0.170 29.445 29.700 -0.142 0.000 0.749 107 E HN 0.187 nan 8.360 nan 0.000 0.453 108 R N 0.334 120.501 120.500 -0.554 0.000 2.136 108 R HA -0.238 4.106 4.340 0.007 0.000 0.242 108 R C 2.296 178.520 176.300 -0.127 0.000 1.131 108 R CA 1.828 57.622 56.100 -0.511 0.000 0.937 108 R CB -0.469 29.680 30.300 -0.251 0.000 0.863 108 R HN 0.194 nan 8.270 nan 0.000 0.435 109 A N 0.898 123.680 122.820 -0.064 0.000 1.969 109 A HA -0.175 4.150 4.320 0.007 0.000 0.218 109 A C 2.090 179.624 177.584 -0.083 0.000 1.169 109 A CA 1.490 53.508 52.037 -0.032 0.000 0.635 109 A CB -0.351 18.655 19.000 0.009 0.000 0.810 109 A HN 0.380 nan 8.150 nan 0.000 0.445 110 K N -0.304 120.040 120.400 -0.093 0.000 1.968 110 K HA -0.187 4.137 4.320 0.007 0.000 0.215 110 K C 1.703 178.232 176.600 -0.118 0.000 1.040 110 K CA 1.335 57.568 56.287 -0.091 0.000 0.959 110 K CB -0.398 32.056 32.500 -0.077 0.000 0.740 110 K HN 0.315 nan 8.250 nan 0.000 0.443 111 N N 1.556 120.180 118.700 -0.127 0.000 2.182 111 N HA -0.282 4.463 4.740 0.007 0.000 0.200 111 N C 1.601 177.008 175.510 -0.172 0.000 0.989 111 N CA 1.761 54.748 53.050 -0.105 0.000 0.907 111 N CB -0.388 38.037 38.487 -0.103 0.000 1.048 111 N HN 0.336 nan 8.380 nan 0.000 0.494 112 K N 0.011 120.246 120.400 -0.276 0.000 2.032 112 K HA -0.113 4.212 4.320 0.007 0.000 0.209 112 K C 1.763 178.090 176.600 -0.454 0.000 1.048 112 K CA 1.056 56.903 56.287 -0.733 0.000 0.927 112 K CB -0.119 31.976 32.500 -0.676 0.000 0.712 112 K HN -0.011 nan 8.250 nan 0.000 0.441 113 I N 1.558 121.973 120.570 -0.258 0.000 2.226 113 I HA -0.181 3.993 4.170 0.007 0.000 0.245 113 I C 2.318 178.350 176.117 -0.142 0.000 1.100 113 I CA 1.280 62.478 61.300 -0.171 0.000 1.374 113 I CB -1.044 36.889 38.000 -0.113 0.000 1.057 113 I HN 0.220 nan 8.210 nan 0.000 0.413 114 A N -0.369 122.375 122.820 -0.126 0.000 2.125 114 A HA -0.233 4.091 4.320 0.007 0.000 0.219 114 A C 2.273 179.805 177.584 -0.087 0.000 1.156 114 A CA 1.872 53.856 52.037 -0.089 0.000 0.671 114 A CB -0.448 18.513 19.000 -0.065 0.000 0.794 114 A HN 0.358 nan 8.150 nan 0.000 0.459 115 K N 0.252 120.572 120.400 -0.132 0.000 2.166 115 K HA 0.041 4.365 4.320 0.007 0.000 0.201 115 K C 1.721 178.252 176.600 -0.114 0.000 1.052 115 K CA 1.418 57.636 56.287 -0.114 0.000 0.969 115 K CB -0.211 32.187 32.500 -0.169 0.000 0.761 115 K HN 0.436 nan 8.250 nan 0.000 0.459 116 E N -0.554 119.554 120.200 -0.154 0.000 2.418 116 E HA -0.090 4.264 4.350 0.007 0.000 0.197 116 E C 0.722 177.279 176.600 -0.072 0.000 1.026 116 E CA 0.941 57.274 56.400 -0.111 0.000 0.862 116 E CB 0.237 29.862 29.700 -0.125 0.000 0.799 116 E HN 0.333 nan 8.360 nan 0.000 0.518 117 T N 0.581 115.093 114.554 -0.071 0.000 2.781 117 T HA -0.088 4.266 4.350 0.007 0.000 0.252 117 T C 1.509 176.186 174.700 -0.038 0.000 1.039 117 T CA 0.726 62.793 62.100 -0.055 0.000 1.147 117 T CB -0.200 68.632 68.868 -0.059 0.000 0.865 117 T HN 0.153 nan 8.240 nan 0.000 0.423 118 N N 1.702 120.382 118.700 -0.033 0.000 2.626 118 N HA -0.017 4.727 4.740 0.007 0.000 0.193 118 N C 1.190 176.698 175.510 -0.003 0.000 1.213 118 N CA 0.504 53.546 53.050 -0.013 0.000 0.914 118 N CB -0.276 38.206 38.487 -0.009 0.000 0.994 118 N HN 0.451 nan 8.380 nan 0.000 0.447 119 N N -0.558 118.136 118.700 -0.010 0.000 2.463 119 N HA 0.067 4.811 4.740 0.007 0.000 0.183 119 N C 1.123 176.642 175.510 0.014 0.000 1.064 119 N CA -0.019 53.032 53.050 0.000 0.000 0.879 119 N CB 0.518 38.996 38.487 -0.015 0.000 1.148 119 N HN 0.162 nan 8.380 nan 0.000 0.451 120 K N 1.573 121.975 120.400 0.005 0.000 2.116 120 K HA -0.037 4.287 4.320 0.007 0.000 0.203 120 K C 1.964 178.599 176.600 0.058 0.000 1.052 120 K CA 0.745 57.043 56.287 0.019 0.000 0.952 120 K CB 0.177 32.669 32.500 -0.013 0.000 0.729 120 K HN 0.014 nan 8.250 nan 0.000 0.446 121 K N 1.528 121.950 120.400 0.037 0.000 1.991 121 K HA -0.189 4.135 4.320 0.007 0.000 0.212 121 K C 1.753 178.443 176.600 0.150 0.000 1.049 121 K CA 1.682 58.019 56.287 0.084 0.000 0.932 121 K CB 0.025 32.550 32.500 0.042 0.000 0.717 121 K HN -0.082 nan 8.250 nan 0.000 0.441 122 K N 0.427 120.876 120.400 0.083 0.000 2.286 122 K HA -0.194 4.131 4.320 0.007 0.000 0.203 122 K C 1.956 178.594 176.600 0.064 0.000 1.045 122 K CA 1.483 57.808 56.287 0.064 0.000 0.935 122 K CB 0.011 32.532 32.500 0.035 0.000 0.737 122 K HN 0.378 nan 8.250 nan 0.000 0.460 123 E N -0.247 120.003 120.200 0.083 0.000 2.385 123 E HA -0.097 4.257 4.350 0.007 0.000 0.194 123 E C 1.470 178.126 176.600 0.095 0.000 1.013 123 E CA 0.105 56.545 56.400 0.068 0.000 0.866 123 E CB 0.145 29.880 29.700 0.059 0.000 0.832 123 E HN 0.213 nan 8.360 nan 0.000 0.500 124 F N 1.928 121.872 119.950 -0.010 0.000 2.123 124 F HA 0.060 4.590 4.527 0.006 0.000 0.289 124 F C 1.902 177.697 175.800 -0.008 0.000 1.099 124 F CA 1.346 59.341 58.000 -0.009 0.000 1.234 124 F CB -0.220 38.774 39.000 -0.010 0.000 1.034 124 F HN -0.078 nan 8.300 nan 0.000 0.479 125 E N 0.331 120.478 120.200 -0.089 0.000 2.086 125 E HA -0.325 4.030 4.350 0.007 0.000 0.200 125 E C 2.199 178.708 176.600 -0.150 0.000 1.012 125 E CA 1.709 58.019 56.400 -0.150 0.000 0.812 125 E CB -0.549 29.157 29.700 0.011 0.000 0.743 125 E HN 0.599 nan 8.360 nan 0.000 0.453 126 E N 0.478 120.631 120.200 -0.077 0.000 2.033 126 E HA -0.233 4.121 4.350 0.007 0.000 0.199 126 E C 2.103 178.639 176.600 -0.106 0.000 1.011 126 E CA 1.806 58.166 56.400 -0.068 0.000 0.815 126 E CB -0.143 29.538 29.700 -0.031 0.000 0.755 126 E HN 0.105 nan 8.360 nan 0.000 0.451 127 T N 0.310 114.786 114.554 -0.129 0.000 2.849 127 T HA -0.109 4.245 4.350 0.007 0.000 0.270 127 T C 1.615 176.198 174.700 -0.194 0.000 1.066 127 T CA 1.248 63.265 62.100 -0.138 0.000 1.130 127 T CB -0.262 68.539 68.868 -0.112 0.000 0.864 127 T HN 0.400 nan 8.240 nan 0.000 0.481 128 A N 1.504 124.140 122.820 -0.308 0.000 1.841 128 A HA -0.074 4.251 4.320 0.007 0.000 0.214 128 A C 2.265 179.750 177.584 -0.166 0.000 1.195 128 A CA 1.364 53.223 52.037 -0.297 0.000 0.611 128 A CB -0.473 18.275 19.000 -0.421 0.000 0.835 128 A HN 0.341 nan 8.150 nan 0.000 0.443 129 K N -0.070 120.247 120.400 -0.139 0.000 2.144 129 K HA -0.216 4.109 4.320 0.007 0.000 0.209 129 K C 1.864 178.422 176.600 -0.070 0.000 1.047 129 K CA 1.979 58.214 56.287 -0.087 0.000 0.927 129 K CB -0.218 32.241 32.500 -0.068 0.000 0.716 129 K HN 0.525 nan 8.250 nan 0.000 0.454 130 K N -0.046 120.310 120.400 -0.074 0.000 2.305 130 K HA -0.017 4.308 4.320 0.007 0.000 0.199 130 K C 1.986 178.554 176.600 -0.054 0.000 1.047 130 K CA 0.320 56.574 56.287 -0.055 0.000 0.976 130 K CB 0.185 32.656 32.500 -0.050 0.000 0.765 130 K HN -0.068 nan 8.250 nan 0.000 0.474 131 V N 1.657 121.529 119.914 -0.070 0.000 2.379 131 V HA -0.161 3.963 4.120 0.007 0.000 0.243 131 V C 2.490 178.555 176.094 -0.050 0.000 1.035 131 V CA 1.271 63.535 62.300 -0.059 0.000 1.035 131 V CB -0.143 31.637 31.823 -0.072 0.000 0.673 131 V HN 0.258 nan 8.190 nan 0.000 0.457 132 R N 0.236 120.702 120.500 -0.058 0.000 2.115 132 R HA -0.272 4.073 4.340 0.007 0.000 0.239 132 R C 2.471 178.751 176.300 -0.034 0.000 1.133 132 R CA 2.618 58.691 56.100 -0.045 0.000 0.935 132 R CB -0.634 29.637 30.300 -0.049 0.000 0.853 132 R HN 0.395 nan 8.270 nan 0.000 0.433 133 R N -0.146 120.333 120.500 -0.035 0.000 2.113 133 R HA -0.194 4.150 4.340 0.007 0.000 0.244 133 R C 2.231 178.517 176.300 -0.024 0.000 1.142 133 R CA 1.964 58.047 56.100 -0.028 0.000 0.953 133 R CB -0.490 29.793 30.300 -0.028 0.000 0.860 133 R HN 0.467 nan 8.270 nan 0.000 0.438 134 A N 0.365 123.170 122.820 -0.025 0.000 1.972 134 A HA -0.146 4.179 4.320 0.007 0.000 0.219 134 A C 1.939 179.512 177.584 -0.018 0.000 1.169 134 A CA 1.205 53.230 52.037 -0.021 0.000 0.635 134 A CB -0.318 18.668 19.000 -0.022 0.000 0.810 134 A HN 0.265 nan 8.150 nan 0.000 0.446 135 I N 0.194 120.752 120.570 -0.020 0.000 2.233 135 I HA -0.169 4.006 4.170 0.007 0.000 0.243 135 I C 2.275 178.384 176.117 -0.014 0.000 1.093 135 I CA 1.391 62.681 61.300 -0.016 0.000 1.380 135 I CB -0.867 37.122 38.000 -0.018 0.000 1.067 135 I HN 0.404 nan 8.210 nan 0.000 0.413 136 E N -0.029 120.162 120.200 -0.015 0.000 2.130 136 E HA -0.289 4.065 4.350 0.007 0.000 0.196 136 E C 2.051 178.645 176.600 -0.012 0.000 0.998 136 E CA 1.167 57.560 56.400 -0.013 0.000 0.806 136 E CB -0.248 29.443 29.700 -0.014 0.000 0.738 136 E HN 0.585 nan 8.360 nan 0.000 0.459 137 Q N -0.313 119.480 119.800 -0.012 0.000 2.436 137 Q HA -0.048 4.296 4.340 0.007 0.000 0.209 137 Q C 0.360 176.354 176.000 -0.009 0.000 0.965 137 Q CA 0.326 56.123 55.803 -0.011 0.000 0.910 137 Q CB 0.345 29.076 28.738 -0.011 0.000 0.980 137 Q HN 0.089 nan 8.270 nan 0.000 0.491 138 L N -0.493 120.724 121.223 -0.010 0.000 3.141 138 L HA 0.359 4.704 4.340 0.007 0.000 0.263 138 L C -0.422 176.443 176.870 -0.007 0.000 1.312 138 L CA -0.110 54.725 54.840 -0.008 0.000 1.012 138 L CB 1.028 43.082 42.059 -0.009 0.000 1.408 138 L HN -0.067 nan 8.230 nan 0.000 0.559 139 A N -0.458 122.357 122.820 -0.007 0.000 3.367 139 A HA 0.839 5.164 4.320 0.007 0.000 0.208 139 A C -0.084 177.496 177.584 -0.006 0.000 1.043 139 A CA 0.388 52.421 52.037 -0.007 0.000 1.079 139 A CB -0.066 18.930 19.000 -0.007 0.000 1.314 139 A HN 0.342 nan 8.150 nan 0.000 0.668 140 A N 0.000 122.816 122.820 -0.006 0.000 2.254 140 A HA 0.000 4.324 4.320 0.007 0.000 0.244 140 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 140 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486