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 3dih_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVIEFGKMIQ EETDKNPLTS YSFYGcHcGL GNKGKPKDAT DRccFVHScc DATA SEQUENCE YAKLSDcSPK TNRYEYHREN GAIVcGSSTP cKKQIcEcDR AAAIcFRENL DATA SEQUENCE KTYNKKYKVY LRFKcKGVSE Kc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.686 174.600 0.144 0.000 1.055 1 S CA 0.000 58.243 58.200 0.072 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 V N 1.226 121.243 119.914 0.172 0.000 2.720 2 V HA -0.006 4.114 4.120 -0.000 0.000 0.256 2 V C 1.989 178.186 176.094 0.172 0.000 1.082 2 V CA 2.089 64.539 62.300 0.249 0.000 1.101 2 V CB -1.210 30.735 31.823 0.203 0.000 0.693 2 V HN 0.656 nan 8.190 nan 0.000 0.479 3 I N -0.311 120.307 120.570 0.080 0.000 2.202 3 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 3 I C 2.461 178.603 176.117 0.042 0.000 1.091 3 I CA 1.565 62.891 61.300 0.043 0.000 1.368 3 I CB -0.337 37.667 38.000 0.006 0.000 1.058 3 I HN 0.289 nan 8.210 nan 0.000 0.410 4 E N 0.690 120.877 120.200 -0.021 0.000 2.072 4 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 4 E C 1.968 178.642 176.600 0.122 0.000 0.985 4 E CA 1.260 57.650 56.400 -0.017 0.000 0.801 4 E CB -0.392 29.003 29.700 -0.508 0.000 0.750 4 E HN 0.452 nan 8.360 nan 0.000 0.452 5 F N 0.580 120.540 119.950 0.017 0.000 2.095 5 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 5 F C 2.179 177.974 175.800 -0.008 0.000 1.104 5 F CA 1.353 59.370 58.000 0.028 0.000 1.232 5 F CB -0.284 38.773 39.000 0.095 0.000 0.987 5 F HN 0.129 nan 8.300 nan 0.000 0.475 6 G N 0.408 109.200 108.800 -0.014 0.000 2.440 6 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 6 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 6 G C 1.656 176.497 174.900 -0.098 0.000 1.154 6 G CA 0.916 45.938 45.100 -0.130 0.000 0.767 6 G HN 0.295 nan 8.290 nan 0.000 0.552 7 K N -0.495 119.906 120.400 0.001 0.000 2.002 7 K HA 0.017 4.337 4.320 -0.000 0.000 0.209 7 K C 2.704 179.321 176.600 0.028 0.000 1.048 7 K CA 1.286 57.605 56.287 0.054 0.000 0.930 7 K CB -0.305 32.302 32.500 0.177 0.000 0.714 7 K HN 0.266 nan 8.250 nan 0.000 0.438 8 M N 0.647 120.245 119.600 -0.003 0.000 2.108 8 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 8 M C 2.173 178.396 176.300 -0.127 0.000 1.071 8 M CA 1.698 56.950 55.300 -0.080 0.000 1.093 8 M CB -0.444 32.065 32.600 -0.152 0.000 1.345 8 M HN 0.175 nan 8.290 nan 0.000 0.403 9 I N -0.781 119.644 120.570 -0.241 0.000 2.179 9 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 9 I C 2.663 178.675 176.117 -0.175 0.000 1.088 9 I CA 1.333 62.462 61.300 -0.285 0.000 1.357 9 I CB -0.615 37.086 38.000 -0.497 0.000 1.051 9 I HN 0.416 nan 8.210 nan 0.000 0.409 10 Q N 0.756 120.484 119.800 -0.120 0.000 2.084 10 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 10 Q C 2.112 178.093 176.000 -0.033 0.000 0.978 10 Q CA 1.654 57.421 55.803 -0.060 0.000 0.844 10 Q CB -0.003 28.713 28.738 -0.037 0.000 0.898 10 Q HN 0.587 nan 8.270 nan 0.000 0.426 11 E N 0.107 120.299 120.200 -0.015 0.000 2.051 11 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 11 E C 1.882 178.479 176.600 -0.006 0.000 0.991 11 E CA 0.813 57.219 56.400 0.010 0.000 0.799 11 E CB 0.077 29.811 29.700 0.056 0.000 0.748 11 E HN 0.231 nan 8.360 nan 0.000 0.449 12 E N -0.210 119.974 120.200 -0.028 0.000 2.208 12 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 12 E C 2.031 178.616 176.600 -0.025 0.000 0.988 12 E CA 1.565 57.947 56.400 -0.029 0.000 0.828 12 E CB 0.026 29.697 29.700 -0.049 0.000 0.763 12 E HN 0.407 nan 8.360 nan 0.000 0.478 13 T N -3.578 110.953 114.554 -0.038 0.000 2.975 13 T HA 0.097 4.446 4.350 -0.000 0.000 0.257 13 T C 0.511 175.197 174.700 -0.023 0.000 1.003 13 T CA 0.110 62.196 62.100 -0.022 0.000 0.932 13 T CB 0.476 69.332 68.868 -0.020 0.000 1.087 13 T HN -0.120 nan 8.240 nan 0.000 0.512 14 D N 0.960 121.346 120.400 -0.025 0.000 3.059 14 D HA -0.118 4.521 4.640 -0.000 0.000 0.220 14 D C -0.281 176.002 176.300 -0.029 0.000 1.169 14 D CA 0.950 54.936 54.000 -0.024 0.000 0.902 14 D CB -0.583 40.203 40.800 -0.023 0.000 1.116 14 D HN 0.574 nan 8.370 nan 0.000 0.417 15 K N 0.434 120.823 120.400 -0.018 0.000 2.156 15 K HA 0.247 4.567 4.320 -0.000 0.000 0.250 15 K C 0.240 176.843 176.600 0.005 0.000 0.955 15 K CA -0.756 55.518 56.287 -0.021 0.000 0.855 15 K CB 1.088 33.570 32.500 -0.030 0.000 1.101 15 K HN -0.086 nan 8.250 nan 0.000 0.434 16 N N 3.066 121.764 118.700 -0.003 0.000 2.427 16 N HA 0.013 4.753 4.740 -0.000 0.000 0.269 16 N C -2.011 173.525 175.510 0.043 0.000 1.235 16 N CA -1.428 51.630 53.050 0.014 0.000 0.934 16 N CB 0.916 39.413 38.487 0.017 0.000 1.121 16 N HN 0.242 nan 8.380 nan 0.000 0.480 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.601 178.928 177.300 0.046 0.000 1.150 17 P CA 0.571 63.696 63.100 0.043 0.000 0.837 17 P CB 0.285 31.935 31.700 -0.083 0.000 0.786 18 L N -0.028 121.222 121.223 0.046 0.000 1.994 18 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 18 L C 2.253 179.224 176.870 0.167 0.000 1.071 18 L CA 2.834 57.723 54.840 0.080 0.000 0.745 18 L CB -1.837 40.293 42.059 0.119 0.000 0.892 18 L HN 0.069 nan 8.230 nan 0.000 0.431 19 T N -4.769 109.875 114.554 0.151 0.000 2.904 19 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 19 T C 1.790 176.580 174.700 0.149 0.000 1.059 19 T CA 1.332 63.540 62.100 0.180 0.000 1.137 19 T CB -0.489 68.440 68.868 0.102 0.000 0.879 19 T HN 0.315 nan 8.240 nan 0.000 0.467 20 S N -0.227 115.494 115.700 0.035 0.000 2.486 20 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 20 S C 0.553 174.897 174.600 -0.427 0.000 1.011 20 S CA -0.140 57.968 58.200 -0.152 0.000 0.921 20 S CB -0.114 62.858 63.200 -0.379 0.000 0.785 20 S HN 0.676 nan 8.310 nan 0.000 0.517 21 Y N -0.123 120.142 120.300 -0.058 0.000 2.610 21 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 21 Y C 1.621 177.431 175.900 -0.150 0.000 1.110 21 Y CA -0.236 57.745 58.100 -0.199 0.000 1.238 21 Y CB 0.635 38.782 38.460 -0.523 0.000 1.322 21 Y HN 0.068 nan 8.280 nan 0.000 0.547 22 S N -0.599 115.046 115.700 -0.091 0.000 2.540 22 S HA 0.172 4.642 4.470 -0.000 0.000 0.218 22 S C 0.340 174.478 174.600 -0.770 0.000 0.977 22 S CA 0.259 58.213 58.200 -0.409 0.000 0.918 22 S CB 0.007 62.877 63.200 -0.550 0.000 0.806 22 S HN 0.312 nan 8.310 nan 0.000 0.496 23 F N -0.583 119.449 119.950 0.135 0.000 2.899 23 F HA 0.389 4.916 4.527 -0.000 0.000 0.337 23 F C 0.135 176.010 175.800 0.125 0.000 1.129 23 F CA -1.462 56.607 58.000 0.114 0.000 1.128 23 F CB -0.052 38.995 39.000 0.079 0.000 1.154 23 F HN 0.093 nan 8.300 nan 0.000 0.531 24 Y N 1.667 122.030 120.300 0.105 0.000 2.511 24 Y HA 0.395 4.945 4.550 -0.000 0.000 0.332 24 Y C 1.419 177.315 175.900 -0.006 0.000 1.177 24 Y CA 0.838 58.956 58.100 0.031 0.000 1.422 24 Y CB 0.173 38.592 38.460 -0.069 0.000 1.271 24 Y HN 0.347 nan 8.280 nan 0.000 0.550 25 G N 3.182 111.725 108.800 -0.428 0.000 2.602 25 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.317 25 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.317 25 G C 0.878 175.685 174.900 -0.155 0.000 1.327 25 G CA 0.375 45.156 45.100 -0.531 0.000 0.971 25 G HN 0.881 nan 8.290 nan 0.000 0.540 26 c N -0.942 117.578 118.600 -0.133 0.000 2.674 26 c HA 0.367 4.937 4.570 -0.000 0.000 0.276 26 c C 1.761 175.703 174.090 -0.247 0.000 1.300 26 c CA 0.968 57.224 56.329 -0.122 0.000 1.732 26 c CB -0.840 41.562 42.510 -0.179 0.000 2.076 26 c HN 0.628 nan 8.230 nan 0.000 0.548 27 H N -1.586 117.556 119.070 0.120 0.000 2.893 27 H HA 0.212 4.768 4.556 -0.000 0.000 0.270 27 H C 0.472 175.914 175.328 0.190 0.000 1.095 27 H CA 0.042 56.195 56.048 0.174 0.000 1.186 27 H CB 0.249 30.152 29.762 0.235 0.000 1.562 27 H HN 0.359 nan 8.280 nan 0.000 0.536 28 c N 1.390 120.155 118.600 0.276 0.000 2.539 28 c HA 0.488 5.058 4.570 -0.000 0.000 0.392 28 c C 1.754 175.929 174.090 0.140 0.000 1.269 28 c CA 0.686 57.161 56.329 0.243 0.000 2.250 28 c CB 0.520 43.175 42.510 0.241 0.000 2.584 28 c HN 0.878 nan 8.230 nan 0.000 0.589 29 G N 1.967 110.840 108.800 0.123 0.000 2.536 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 29 G C 0.305 175.255 174.900 0.085 0.000 1.152 29 G CA 0.320 45.443 45.100 0.038 0.000 0.970 29 G HN 0.514 nan 8.290 nan 0.000 0.549 30 L N 3.384 124.644 121.223 0.060 0.000 2.341 30 L HA 0.320 4.660 4.340 -0.000 0.000 0.214 30 L C 2.545 179.467 176.870 0.086 0.000 1.115 30 L CA 1.383 56.274 54.840 0.085 0.000 0.820 30 L CB -1.537 40.574 42.059 0.087 0.000 0.944 30 L HN 0.979 nan 8.230 nan 0.000 0.452 31 G N 1.051 109.897 108.800 0.077 0.000 2.391 31 G HA2 0.115 4.074 3.960 -0.000 0.000 0.234 31 G HA3 0.115 4.074 3.960 -0.000 0.000 0.234 31 G C 0.653 175.559 174.900 0.009 0.000 1.284 31 G CA 0.360 45.474 45.100 0.023 0.000 0.873 31 G HN 0.541 nan 8.290 nan 0.000 0.549 32 N N -0.847 117.821 118.700 -0.053 0.000 1.938 32 N HA 0.020 4.760 4.740 -0.000 0.000 0.225 32 N C -0.034 175.500 175.510 0.040 0.000 1.400 32 N CA -0.198 52.882 53.050 0.050 0.000 0.772 32 N CB 0.365 38.941 38.487 0.147 0.000 1.124 32 N HN 0.695 nan 8.380 nan 0.000 0.513 33 K N -0.026 120.308 120.400 -0.110 0.000 2.328 33 K HA 0.799 5.119 4.320 -0.000 0.000 0.246 33 K C 0.021 176.583 176.600 -0.063 0.000 0.955 33 K CA -0.499 55.787 56.287 -0.002 0.000 0.817 33 K CB 2.336 34.860 32.500 0.039 0.000 1.208 33 K HN 0.117 nan 8.250 nan 0.000 0.432 34 G N 0.952 109.794 108.800 0.070 0.000 2.555 34 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 34 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 34 G C -1.531 173.449 174.900 0.133 0.000 1.275 34 G CA -0.896 44.241 45.100 0.061 0.000 0.871 34 G HN 0.731 nan 8.290 nan 0.000 0.603 35 K N 0.800 121.222 120.400 0.036 0.000 2.298 35 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 35 K C -2.058 174.539 176.600 -0.004 0.000 1.032 35 K CA -1.345 54.929 56.287 -0.021 0.000 0.958 35 K CB 0.585 33.056 32.500 -0.048 0.000 0.978 35 K HN 0.223 nan 8.250 nan 0.000 0.472 36 P HA 0.021 nan 4.420 nan 0.000 0.271 36 P C -0.155 177.079 177.300 -0.110 0.000 1.218 36 P CA -0.175 62.928 63.100 0.004 0.000 0.780 36 P CB 0.719 32.380 31.700 -0.064 0.000 0.901 37 K N 1.399 121.663 120.400 -0.227 0.000 2.167 37 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 37 K C 0.429 176.927 176.600 -0.171 0.000 1.052 37 K CA 1.359 57.405 56.287 -0.401 0.000 0.956 37 K CB -0.272 31.560 32.500 -1.114 0.000 0.735 37 K HN 0.656 nan 8.250 nan 0.000 0.451 38 D N -2.795 117.581 120.400 -0.041 0.000 2.865 38 D HA 0.194 4.834 4.640 -0.000 0.000 0.343 38 D C 0.487 176.838 176.300 0.085 0.000 1.372 38 D CA -0.096 53.942 54.000 0.064 0.000 0.862 38 D CB 0.108 41.012 40.800 0.174 0.000 1.425 38 D HN -0.152 nan 8.370 nan 0.000 0.501 39 A N -0.228 122.650 122.820 0.096 0.000 1.917 39 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 39 A C 1.981 179.650 177.584 0.141 0.000 1.182 39 A CA 2.870 54.967 52.037 0.100 0.000 0.633 39 A CB -1.415 17.642 19.000 0.095 0.000 0.819 39 A HN 0.609 nan 8.150 nan 0.000 0.448 40 T N -0.569 114.076 114.554 0.152 0.000 2.746 40 T HA -0.137 4.212 4.350 -0.000 0.000 0.267 40 T C 1.730 176.559 174.700 0.216 0.000 1.039 40 T CA 1.654 63.851 62.100 0.161 0.000 1.142 40 T CB -0.398 68.387 68.868 -0.138 0.000 0.866 40 T HN 0.567 nan 8.240 nan 0.000 0.444 41 D N 0.488 121.015 120.400 0.212 0.000 2.178 41 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 41 D C 2.265 178.713 176.300 0.246 0.000 0.980 41 D CA 0.812 54.971 54.000 0.265 0.000 0.842 41 D CB -0.105 40.804 40.800 0.180 0.000 0.948 41 D HN 0.232 nan 8.370 nan 0.000 0.472 42 R N -0.782 119.824 120.500 0.177 0.000 2.115 42 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 42 R C 2.269 178.690 176.300 0.203 0.000 1.100 42 R CA 1.009 57.204 56.100 0.160 0.000 0.980 42 R CB -0.292 30.058 30.300 0.085 0.000 0.875 42 R HN 0.216 nan 8.270 nan 0.000 0.445 43 c N -0.603 118.112 118.600 0.192 0.000 2.413 43 c HA -0.137 4.433 4.570 -0.000 0.000 0.277 43 c C 2.773 176.943 174.090 0.134 0.000 1.265 43 c CA 0.350 56.732 56.329 0.088 0.000 1.752 43 c CB -0.973 41.554 42.510 0.029 0.000 1.998 43 c HN 0.664 nan 8.230 nan 0.000 0.489 44 c N -0.036 118.762 118.600 0.331 0.000 2.446 44 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 44 c C 2.456 176.690 174.090 0.239 0.000 1.275 44 c CA 1.012 57.550 56.329 0.349 0.000 1.727 44 c CB -1.558 41.202 42.510 0.418 0.000 2.010 44 c HN 0.706 nan 8.230 nan 0.000 0.486 45 F N 1.888 121.867 119.950 0.050 0.000 2.134 45 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 45 F C 2.326 178.071 175.800 -0.091 0.000 1.097 45 F CA 2.001 59.922 58.000 -0.133 0.000 1.264 45 F CB -0.536 38.214 39.000 -0.418 0.000 1.001 45 F HN 0.105 nan 8.300 nan 0.000 0.479 46 V N -0.456 119.362 119.914 -0.160 0.000 2.667 46 V HA -0.200 3.919 4.120 -0.000 0.000 0.252 46 V C 2.344 178.255 176.094 -0.305 0.000 1.065 46 V CA 2.398 64.502 62.300 -0.327 0.000 1.083 46 V CB -1.137 30.625 31.823 -0.100 0.000 0.692 46 V HN 0.598 nan 8.190 nan 0.000 0.468 47 H N 0.988 119.877 119.070 -0.303 0.000 2.387 47 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 47 H C 2.259 177.315 175.328 -0.453 0.000 1.090 47 H CA 2.153 57.960 56.048 -0.402 0.000 1.332 47 H CB -0.200 29.315 29.762 -0.412 0.000 1.386 47 H HN 0.521 nan 8.280 nan 0.000 0.516 48 S N -0.919 114.563 115.700 -0.363 0.000 2.368 48 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 48 S C 2.488 176.900 174.600 -0.314 0.000 1.029 48 S CA 0.988 59.005 58.200 -0.305 0.000 0.988 48 S CB -0.500 62.633 63.200 -0.112 0.000 0.838 48 S HN 0.586 nan 8.310 nan 0.000 0.462 49 c N 0.707 119.039 118.600 -0.448 0.000 2.432 49 c HA -0.101 4.468 4.570 -0.000 0.000 0.277 49 c C 3.015 176.951 174.090 -0.256 0.000 1.249 49 c CA 0.160 56.261 56.329 -0.381 0.000 1.725 49 c CB -1.430 40.770 42.510 -0.516 0.000 2.028 49 c HN 0.758 nan 8.230 nan 0.000 0.477 50 c N -0.192 118.231 118.600 -0.294 0.000 2.413 50 c HA -0.151 4.419 4.570 -0.000 0.000 0.276 50 c C 2.637 176.669 174.090 -0.097 0.000 1.248 50 c CA 1.042 57.242 56.329 -0.215 0.000 1.742 50 c CB -1.504 40.841 42.510 -0.276 0.000 2.017 50 c HN 0.659 nan 8.230 nan 0.000 0.481 51 Y N 1.186 121.253 120.300 -0.388 0.000 2.352 51 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 51 Y C 2.618 178.403 175.900 -0.191 0.000 1.136 51 Y CA 0.825 58.743 58.100 -0.303 0.000 1.227 51 Y CB -1.338 36.924 38.460 -0.331 0.000 0.991 51 Y HN 0.415 nan 8.280 nan 0.000 0.545 52 A N 0.074 122.882 122.820 -0.020 0.000 1.877 52 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 52 A C 2.371 179.923 177.584 -0.054 0.000 1.186 52 A CA 1.570 53.582 52.037 -0.042 0.000 0.620 52 A CB -0.538 18.426 19.000 -0.060 0.000 0.822 52 A HN 0.224 nan 8.150 nan 0.000 0.443 53 K N -0.736 119.623 120.400 -0.068 0.000 2.218 53 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 53 K C 0.449 177.008 176.600 -0.069 0.000 1.046 53 K CA 1.052 57.300 56.287 -0.066 0.000 0.933 53 K CB -0.257 32.199 32.500 -0.074 0.000 0.728 53 K HN 0.528 nan 8.250 nan 0.000 0.454 54 L N 0.207 121.380 121.223 -0.084 0.000 3.062 54 L HA 0.119 4.459 4.340 -0.000 0.000 0.255 54 L C 1.550 178.347 176.870 -0.122 0.000 1.274 54 L CA -0.257 54.519 54.840 -0.107 0.000 1.047 54 L CB 0.770 42.746 42.059 -0.137 0.000 1.402 54 L HN -0.051 nan 8.230 nan 0.000 0.550 55 S N 0.556 116.202 115.700 -0.090 0.000 2.387 55 S HA -0.191 4.278 4.470 -0.000 0.000 0.230 55 S C 1.397 175.952 174.600 -0.074 0.000 1.035 55 S CA 1.670 59.822 58.200 -0.080 0.000 1.014 55 S CB -0.017 63.152 63.200 -0.050 0.000 0.836 55 S HN 0.510 nan 8.310 nan 0.000 0.466 56 D N 0.056 120.417 120.400 -0.064 0.000 2.352 56 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 56 D C 0.938 177.201 176.300 -0.061 0.000 1.055 56 D CA 0.252 54.220 54.000 -0.053 0.000 0.891 56 D CB -0.172 40.603 40.800 -0.042 0.000 0.897 56 D HN 0.420 nan 8.370 nan 0.000 0.529 57 c N -0.067 118.481 118.600 -0.087 0.000 3.038 57 c HA 0.115 4.685 4.570 -0.000 0.000 0.279 57 c C 1.113 175.141 174.090 -0.103 0.000 1.276 57 c CA -0.311 55.963 56.329 -0.092 0.000 1.697 57 c CB -0.723 41.719 42.510 -0.113 0.000 2.032 57 c HN 0.176 nan 8.230 nan 0.000 0.636 58 S N 1.103 116.735 115.700 -0.112 0.000 3.631 58 S HA -0.143 4.327 4.470 -0.000 0.000 0.366 58 S C -1.266 173.240 174.600 -0.157 0.000 0.993 58 S CA 0.656 58.792 58.200 -0.107 0.000 1.167 58 S CB -1.074 62.092 63.200 -0.057 0.000 0.909 58 S HN 0.529 nan 8.310 nan 0.000 0.478 59 P HA -0.220 nan 4.420 nan 0.000 0.219 59 P C 1.467 178.574 177.300 -0.322 0.000 1.153 59 P CA 1.722 64.498 63.100 -0.542 0.000 0.865 59 P CB 0.113 31.035 31.700 -1.297 0.000 0.788 60 K N -0.666 119.625 120.400 -0.180 0.000 2.057 60 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 60 K C 1.783 178.397 176.600 0.024 0.000 1.050 60 K CA 2.064 58.351 56.287 -0.001 0.000 0.935 60 K CB -0.447 32.076 32.500 0.039 0.000 0.715 60 K HN 0.236 nan 8.250 nan 0.000 0.439 61 T N -2.125 112.426 114.554 -0.004 0.000 3.014 61 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 61 T C 0.616 175.322 174.700 0.009 0.000 1.060 61 T CA -0.430 61.676 62.100 0.009 0.000 1.040 61 T CB -0.148 68.724 68.868 0.006 0.000 0.971 61 T HN 0.013 nan 8.240 nan 0.000 0.497 62 N N 3.100 121.804 118.700 0.006 0.000 2.406 62 N HA 0.082 4.822 4.740 -0.000 0.000 0.265 62 N C -0.300 175.254 175.510 0.073 0.000 1.203 62 N CA -0.220 52.849 53.050 0.032 0.000 0.945 62 N CB 0.248 38.747 38.487 0.020 0.000 1.165 62 N HN 0.222 nan 8.380 nan 0.000 0.485 63 R N 2.758 123.283 120.500 0.043 0.000 2.643 63 R HA 0.143 4.482 4.340 -0.000 0.000 0.270 63 R C -0.218 176.143 176.300 0.101 0.000 1.061 63 R CA 0.019 56.123 56.100 0.006 0.000 1.107 63 R CB -0.157 30.139 30.300 -0.007 0.000 0.999 63 R HN 0.624 nan 8.270 nan 0.000 0.460 64 Y N -2.417 117.930 120.300 0.078 0.000 2.655 64 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 64 Y C -0.838 175.142 175.900 0.134 0.000 1.154 64 Y CA -1.345 56.808 58.100 0.089 0.000 1.055 64 Y CB 1.220 39.728 38.460 0.080 0.000 1.295 64 Y HN 0.370 nan 8.280 nan 0.000 0.465 65 E N 1.547 122.007 120.200 0.434 0.000 2.214 65 E HA 0.387 4.737 4.350 -0.000 0.000 0.274 65 E C -1.628 175.284 176.600 0.521 0.000 0.977 65 E CA -0.718 55.882 56.400 0.334 0.000 0.827 65 E CB 2.633 32.450 29.700 0.195 0.000 1.130 65 E HN 0.797 nan 8.360 nan 0.000 0.394 66 Y N -0.653 119.813 120.300 0.276 0.000 2.609 66 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 66 Y C -0.924 175.099 175.900 0.204 0.000 1.129 66 Y CA -0.949 57.288 58.100 0.229 0.000 1.040 66 Y CB 1.247 39.847 38.460 0.233 0.000 1.310 66 Y HN 0.766 nan 8.280 nan 0.000 0.460 67 H N -0.780 118.391 119.070 0.167 0.000 2.984 67 H HA 0.796 5.352 4.556 -0.000 0.000 0.277 67 H C -1.531 173.879 175.328 0.136 0.000 1.502 67 H CA -1.593 54.462 56.048 0.012 0.000 1.195 67 H CB 1.451 31.206 29.762 -0.013 0.000 1.866 67 H HN 0.758 nan 8.280 nan 0.000 0.594 68 R N -0.191 120.332 120.500 0.039 0.000 2.803 68 R HA 0.424 4.763 4.340 -0.000 0.000 0.276 68 R C -1.104 175.248 176.300 0.087 0.000 0.978 68 R CA -0.979 55.132 56.100 0.018 0.000 0.939 68 R CB 2.168 32.504 30.300 0.058 0.000 1.179 68 R HN 0.692 nan 8.270 nan 0.000 0.472 69 E N 2.157 122.381 120.200 0.040 0.000 2.518 69 E HA 0.174 4.524 4.350 -0.000 0.000 0.240 69 E C -0.959 175.663 176.600 0.037 0.000 0.996 69 E CA -0.375 56.064 56.400 0.065 0.000 0.768 69 E CB 0.849 30.590 29.700 0.068 0.000 1.329 69 E HN 0.582 nan 8.360 nan 0.000 0.408 70 N N 2.012 120.735 118.700 0.038 0.000 2.783 70 N HA -0.237 4.502 4.740 -0.000 0.000 0.247 70 N C 0.675 176.197 175.510 0.021 0.000 1.089 70 N CA 0.752 53.818 53.050 0.026 0.000 0.690 70 N CB -0.930 37.569 38.487 0.021 0.000 0.991 70 N HN 0.945 nan 8.380 nan 0.000 0.552 71 G N -1.315 107.501 108.800 0.026 0.000 2.268 71 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.240 71 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.240 71 G C 0.219 175.131 174.900 0.019 0.000 1.010 71 G CA 0.729 45.843 45.100 0.023 0.000 0.618 71 G HN 1.131 nan 8.290 nan 0.000 0.516 72 A N 0.483 123.308 122.820 0.009 0.000 2.363 72 A HA 0.720 5.039 4.320 -0.000 0.000 0.270 72 A C 0.506 178.081 177.584 -0.015 0.000 1.121 72 A CA -0.263 51.771 52.037 -0.005 0.000 0.800 72 A CB 0.297 19.289 19.000 -0.013 0.000 1.052 72 A HN 0.765 nan 8.150 nan 0.000 0.493 73 I N 2.144 122.704 120.570 -0.017 0.000 2.556 73 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 73 I C -0.431 175.640 176.117 -0.077 0.000 1.114 73 I CA 0.199 61.489 61.300 -0.015 0.000 1.418 73 I CB 0.966 38.936 38.000 -0.050 0.000 1.394 73 I HN 0.253 nan 8.210 nan 0.000 0.552 74 V N 6.379 126.197 119.914 -0.160 0.000 2.483 74 V HA 0.211 4.331 4.120 -0.000 0.000 0.297 74 V C -0.310 175.709 176.094 -0.125 0.000 1.027 74 V CA -0.705 61.478 62.300 -0.195 0.000 0.855 74 V CB 1.693 33.314 31.823 -0.338 0.000 0.995 74 V HN 0.816 nan 8.190 nan 0.000 0.424 75 c N 4.220 122.796 118.600 -0.040 0.000 2.566 75 c HA 0.476 5.046 4.570 -0.000 0.000 0.393 75 c C 1.369 175.510 174.090 0.084 0.000 1.309 75 c CA -0.045 56.291 56.329 0.012 0.000 1.801 75 c CB -0.261 42.186 42.510 -0.104 0.000 2.493 75 c HN 1.085 nan 8.230 nan 0.000 0.575 76 G N 3.162 112.082 108.800 0.200 0.000 4.486 76 G HA2 0.392 4.352 3.960 -0.000 0.000 0.306 76 G HA3 0.392 4.352 3.960 -0.000 0.000 0.306 76 G C 0.014 175.003 174.900 0.149 0.000 1.331 76 G CA 0.050 45.286 45.100 0.226 0.000 1.113 76 G HN 0.675 nan 8.290 nan 0.000 0.594 77 S N -0.676 115.080 115.700 0.093 0.000 2.568 77 S HA 0.483 4.953 4.470 -0.000 0.000 0.302 77 S C 1.342 175.963 174.600 0.035 0.000 1.082 77 S CA -0.174 58.069 58.200 0.073 0.000 1.009 77 S CB 1.975 65.228 63.200 0.088 0.000 1.069 77 S HN 0.423 nan 8.310 nan 0.000 0.500 78 S N 0.775 116.493 115.700 0.031 0.000 2.404 78 S HA 0.000 4.470 4.470 -0.000 0.000 0.223 78 S C 0.800 175.404 174.600 0.005 0.000 1.040 78 S CA 0.341 58.550 58.200 0.015 0.000 0.957 78 S CB -0.744 62.465 63.200 0.014 0.000 0.826 78 S HN 0.622 nan 8.310 nan 0.000 0.491 79 T N 4.807 119.367 114.554 0.010 0.000 2.750 79 T HA 0.109 4.459 4.350 -0.000 0.000 0.277 79 T C -1.668 173.023 174.700 -0.014 0.000 0.996 79 T CA -0.397 61.704 62.100 0.001 0.000 1.195 79 T CB 0.677 69.552 68.868 0.011 0.000 0.963 79 T HN 0.215 nan 8.240 nan 0.000 0.516 80 P HA -0.109 nan 4.420 nan 0.000 0.216 80 P C 1.508 178.779 177.300 -0.048 0.000 1.154 80 P CA 0.861 63.941 63.100 -0.034 0.000 0.865 80 P CB 0.078 31.760 31.700 -0.030 0.000 0.789 81 c N -0.919 117.655 118.600 -0.043 0.000 2.429 81 c HA -0.105 4.464 4.570 -0.000 0.000 0.277 81 c C 2.458 176.507 174.090 -0.068 0.000 1.262 81 c CA 1.040 57.334 56.329 -0.057 0.000 1.733 81 c CB -1.365 41.118 42.510 -0.045 0.000 2.010 81 c HN 0.269 nan 8.230 nan 0.000 0.483 82 K N 0.388 120.764 120.400 -0.040 0.000 2.148 82 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 82 K C 2.307 178.804 176.600 -0.171 0.000 1.050 82 K CA 0.828 57.091 56.287 -0.039 0.000 0.942 82 K CB -0.109 32.426 32.500 0.060 0.000 0.724 82 K HN 0.324 nan 8.250 nan 0.000 0.446 83 K N 0.825 121.151 120.400 -0.124 0.000 2.025 83 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 83 K C 2.087 178.571 176.600 -0.193 0.000 1.049 83 K CA 1.378 57.575 56.287 -0.150 0.000 0.933 83 K CB 0.115 32.566 32.500 -0.083 0.000 0.714 83 K HN 0.102 nan 8.250 nan 0.000 0.438 84 Q N 0.757 120.469 119.800 -0.148 0.000 2.084 84 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 84 Q C 2.198 178.102 176.000 -0.161 0.000 0.978 84 Q CA 1.489 57.210 55.803 -0.136 0.000 0.844 84 Q CB -0.439 28.237 28.738 -0.104 0.000 0.898 84 Q HN 0.580 nan 8.270 nan 0.000 0.426 85 I N -2.384 118.072 120.570 -0.190 0.000 2.394 85 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 85 I C 2.505 178.505 176.117 -0.197 0.000 1.136 85 I CA 1.114 62.323 61.300 -0.153 0.000 1.425 85 I CB -0.738 37.175 38.000 -0.144 0.000 1.079 85 I HN 0.093 nan 8.210 nan 0.000 0.425 86 c N 1.980 120.249 118.600 -0.553 0.000 2.446 86 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 86 c C 2.867 176.771 174.090 -0.309 0.000 1.275 86 c CA 1.132 56.983 56.329 -0.797 0.000 1.727 86 c CB -0.921 40.848 42.510 -1.234 0.000 2.010 86 c HN 0.530 nan 8.230 nan 0.000 0.486 87 E N 0.221 120.279 120.200 -0.236 0.000 2.085 87 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 87 E C 2.293 178.827 176.600 -0.110 0.000 0.994 87 E CA 1.649 57.960 56.400 -0.147 0.000 0.801 87 E CB -0.857 28.768 29.700 -0.125 0.000 0.743 87 E HN 0.765 nan 8.360 nan 0.000 0.453 88 c N 1.380 119.925 118.600 -0.092 0.000 2.413 88 c HA -0.163 4.407 4.570 -0.000 0.000 0.278 88 c C 2.303 176.379 174.090 -0.022 0.000 1.224 88 c CA 0.907 57.186 56.329 -0.083 0.000 1.732 88 c CB -0.930 41.536 42.510 -0.073 0.000 2.050 88 c HN 0.424 nan 8.230 nan 0.000 0.463 89 D N -0.008 120.405 120.400 0.021 0.000 2.123 89 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 89 D C 2.270 178.605 176.300 0.057 0.000 0.992 89 D CA 1.092 55.117 54.000 0.042 0.000 0.833 89 D CB -0.553 40.394 40.800 0.244 0.000 0.954 89 D HN 0.494 nan 8.370 nan 0.000 0.455 90 R N 0.566 121.046 120.500 -0.033 0.000 2.070 90 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 90 R C 2.175 178.413 176.300 -0.103 0.000 1.138 90 R CA 1.604 57.651 56.100 -0.090 0.000 0.936 90 R CB -0.294 29.938 30.300 -0.113 0.000 0.839 90 R HN 0.128 nan 8.270 nan 0.000 0.429 91 A N 0.530 123.287 122.820 -0.104 0.000 1.978 91 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 91 A C 2.287 179.756 177.584 -0.192 0.000 1.170 91 A CA 1.846 53.809 52.037 -0.123 0.000 0.636 91 A CB -0.652 18.284 19.000 -0.107 0.000 0.810 91 A HN 0.586 nan 8.150 nan 0.000 0.448 92 A N -0.276 122.411 122.820 -0.221 0.000 1.872 92 A HA 0.249 4.568 4.320 -0.000 0.000 0.214 92 A C 2.520 179.651 177.584 -0.755 0.000 1.187 92 A CA 1.849 53.593 52.037 -0.489 0.000 0.614 92 A CB -1.031 17.687 19.000 -0.470 0.000 0.826 92 A HN 1.022 nan 8.150 nan 0.000 0.442 93 A N -0.022 122.573 122.820 -0.376 0.000 1.877 93 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 93 A C 2.117 179.571 177.584 -0.217 0.000 1.186 93 A CA 1.618 53.487 52.037 -0.281 0.000 0.620 93 A CB -0.648 18.266 19.000 -0.144 0.000 0.822 93 A HN 0.473 nan 8.150 nan 0.000 0.443 94 I N -0.986 119.477 120.570 -0.178 0.000 2.179 94 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 94 I C 2.683 178.730 176.117 -0.116 0.000 1.088 94 I CA 1.283 62.514 61.300 -0.114 0.000 1.357 94 I CB -0.408 37.537 38.000 -0.092 0.000 1.051 94 I HN 0.552 nan 8.210 nan 0.000 0.409 95 c N 0.804 119.286 118.600 -0.196 0.000 2.398 95 c HA -0.249 4.321 4.570 -0.000 0.000 0.276 95 c C 2.819 176.876 174.090 -0.055 0.000 1.222 95 c CA 0.921 57.154 56.329 -0.161 0.000 1.746 95 c CB -1.109 41.252 42.510 -0.248 0.000 2.039 95 c HN 0.442 nan 8.230 nan 0.000 0.470 96 F N 1.421 121.323 119.950 -0.080 0.000 2.095 96 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 96 F C 2.576 178.357 175.800 -0.033 0.000 1.104 96 F CA 1.969 59.917 58.000 -0.087 0.000 1.232 96 F CB -1.343 37.433 39.000 -0.374 0.000 0.987 96 F HN 0.343 nan 8.300 nan 0.000 0.475 97 R N 0.878 121.447 120.500 0.116 0.000 2.081 97 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 97 R C 1.850 178.187 176.300 0.062 0.000 1.131 97 R CA 1.876 58.017 56.100 0.067 0.000 0.960 97 R CB -0.535 29.775 30.300 0.016 0.000 0.856 97 R HN 0.296 nan 8.270 nan 0.000 0.436 98 E N -0.205 120.022 120.200 0.044 0.000 2.409 98 E HA -0.120 4.229 4.350 -0.000 0.000 0.198 98 E C 0.273 176.911 176.600 0.065 0.000 1.024 98 E CA 0.980 57.404 56.400 0.039 0.000 0.861 98 E CB 0.070 29.780 29.700 0.017 0.000 0.788 98 E HN 0.531 nan 8.360 nan 0.000 0.521 99 N N -0.550 118.213 118.700 0.104 0.000 2.235 99 N HA 0.150 4.890 4.740 -0.000 0.000 0.231 99 N C 0.848 176.453 175.510 0.159 0.000 1.177 99 N CA -0.142 52.984 53.050 0.127 0.000 0.874 99 N CB 0.558 39.133 38.487 0.146 0.000 1.097 99 N HN -0.008 nan 8.380 nan 0.000 0.518 100 L N 1.146 122.454 121.223 0.141 0.000 2.127 100 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 100 L C 2.401 179.350 176.870 0.132 0.000 1.089 100 L CA 1.204 56.127 54.840 0.138 0.000 0.757 100 L CB -0.330 41.771 42.059 0.069 0.000 0.899 100 L HN 0.377 nan 8.230 nan 0.000 0.434 101 K N -0.153 120.307 120.400 0.099 0.000 2.211 101 K HA -0.163 4.156 4.320 -0.000 0.000 0.204 101 K C 1.401 178.060 176.600 0.098 0.000 1.047 101 K CA 1.831 58.167 56.287 0.083 0.000 0.935 101 K CB -0.525 32.010 32.500 0.059 0.000 0.728 101 K HN 0.374 nan 8.250 nan 0.000 0.452 102 T N -2.913 111.715 114.554 0.122 0.000 3.129 102 T HA 0.070 4.420 4.350 -0.000 0.000 0.267 102 T C -0.073 174.717 174.700 0.150 0.000 1.018 102 T CA -0.853 61.316 62.100 0.116 0.000 0.903 102 T CB -0.476 68.451 68.868 0.097 0.000 1.067 102 T HN 0.267 nan 8.240 nan 0.000 0.549 103 Y N 3.067 123.406 120.300 0.066 0.000 2.717 103 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 103 Y C 0.109 176.073 175.900 0.107 0.000 1.217 103 Y CA -0.274 57.870 58.100 0.074 0.000 1.506 103 Y CB 0.312 38.768 38.460 -0.006 0.000 1.268 103 Y HN 0.174 nan 8.280 nan 0.000 0.561 104 N N 5.869 124.415 118.700 -0.257 0.000 2.479 104 N HA 0.142 4.882 4.740 -0.000 0.000 0.261 104 N C 0.166 175.435 175.510 -0.401 0.000 0.979 104 N CA -0.374 52.507 53.050 -0.283 0.000 0.930 104 N CB 1.287 39.516 38.487 -0.431 0.000 1.172 104 N HN 0.772 nan 8.380 nan 0.000 0.499 105 K N 1.700 121.996 120.400 -0.174 0.000 2.281 105 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 105 K C 1.676 178.161 176.600 -0.192 0.000 1.046 105 K CA 1.069 57.312 56.287 -0.075 0.000 0.938 105 K CB 0.225 32.741 32.500 0.025 0.000 0.737 105 K HN 0.558 nan 8.250 nan 0.000 0.458 106 K N 0.087 120.277 120.400 -0.350 0.000 2.283 106 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 106 K C 0.764 177.219 176.600 -0.241 0.000 1.048 106 K CA 1.317 57.405 56.287 -0.331 0.000 0.948 106 K CB 0.007 32.260 32.500 -0.411 0.000 0.742 106 K HN 0.132 nan 8.250 nan 0.000 0.458 107 Y N 1.420 121.474 120.300 -0.410 0.000 2.462 107 Y HA 0.230 4.780 4.550 -0.000 0.000 0.261 107 Y C 1.857 177.369 175.900 -0.647 0.000 1.146 107 Y CA -0.776 56.919 58.100 -0.674 0.000 1.283 107 Y CB -0.004 37.658 38.460 -1.330 0.000 1.090 107 Y HN -0.015 nan 8.280 nan 0.000 0.526 108 K N 0.075 120.332 120.400 -0.238 0.000 2.052 108 K HA -0.167 4.152 4.320 -0.000 0.000 0.215 108 K C 0.651 177.320 176.600 0.114 0.000 1.053 108 K CA 1.896 58.186 56.287 0.004 0.000 0.934 108 K CB -0.347 32.203 32.500 0.083 0.000 0.717 108 K HN 0.101 nan 8.250 nan 0.000 0.450 109 V N 1.214 121.180 119.914 0.087 0.000 2.468 109 V HA 0.117 4.237 4.120 -0.000 0.000 0.256 109 V C -1.331 174.812 176.094 0.081 0.000 0.998 109 V CA -0.814 61.548 62.300 0.104 0.000 1.114 109 V CB -0.120 31.686 31.823 -0.029 0.000 1.378 109 V HN 0.172 nan 8.190 nan 0.000 0.573 110 Y N 3.425 123.690 120.300 -0.058 0.000 2.717 110 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 110 Y C 0.236 176.057 175.900 -0.131 0.000 1.217 110 Y CA -0.046 57.987 58.100 -0.110 0.000 1.506 110 Y CB 0.794 39.153 38.460 -0.169 0.000 1.268 110 Y HN 0.449 nan 8.280 nan 0.000 0.561 111 L N 8.163 128.948 121.223 -0.730 0.000 2.515 111 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 111 L C 1.395 177.724 176.870 -0.901 0.000 1.131 111 L CA 0.670 55.086 54.840 -0.706 0.000 0.905 111 L CB 0.145 41.715 42.059 -0.815 0.000 1.246 111 L HN 0.674 nan 8.230 nan 0.000 0.463 112 R N 2.570 122.838 120.500 -0.386 0.000 2.200 112 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 112 R C 1.731 177.922 176.300 -0.183 0.000 1.127 112 R CA 1.389 57.365 56.100 -0.207 0.000 0.989 112 R CB -0.262 30.028 30.300 -0.017 0.000 0.869 112 R HN 0.720 nan 8.270 nan 0.000 0.459 113 F N -0.441 119.447 119.950 -0.104 0.000 2.408 113 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 113 F C 1.201 176.956 175.800 -0.075 0.000 1.090 113 F CA 0.689 58.646 58.000 -0.071 0.000 1.427 113 F CB -0.252 38.709 39.000 -0.066 0.000 1.070 113 F HN -0.227 nan 8.300 nan 0.000 0.549 114 K N 0.069 120.071 120.400 -0.663 0.000 2.439 114 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 114 K C 0.206 176.771 176.600 -0.059 0.000 1.041 114 K CA 0.294 56.362 56.287 -0.364 0.000 0.970 114 K CB -0.392 31.742 32.500 -0.609 0.000 0.773 114 K HN 0.254 nan 8.250 nan 0.000 0.479 115 c N 3.399 121.991 118.600 -0.014 0.000 2.667 115 c HA 0.070 4.640 4.570 -0.000 0.000 0.385 115 c C 0.166 174.276 174.090 0.034 0.000 1.299 115 c CA -0.739 55.623 56.329 0.054 0.000 1.554 115 c CB -1.877 40.648 42.510 0.025 0.000 2.275 115 c HN 0.314 nan 8.230 nan 0.000 0.588 116 K N 2.720 123.140 120.400 0.032 0.000 2.238 116 K HA 0.936 5.256 4.320 -0.000 0.000 0.239 116 K C 0.239 176.850 176.600 0.018 0.000 0.987 116 K CA 0.031 56.336 56.287 0.029 0.000 0.857 116 K CB 0.580 33.099 32.500 0.032 0.000 1.154 116 K HN 0.939 nan 8.250 nan 0.000 0.439 117 G N -0.920 107.891 108.800 0.019 0.000 2.566 117 G HA2 0.110 4.070 3.960 -0.000 0.000 0.599 117 G HA3 0.110 4.070 3.960 -0.000 0.000 0.599 117 G C -1.062 173.848 174.900 0.018 0.000 1.292 117 G CA -0.629 44.477 45.100 0.011 0.000 0.922 117 G HN 1.302 nan 8.290 nan 0.000 0.514 118 V N -1.905 118.014 119.914 0.007 0.000 2.680 118 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 118 V C 0.772 176.855 176.094 -0.018 0.000 1.052 118 V CA 0.146 62.456 62.300 0.016 0.000 0.908 118 V CB 1.140 32.972 31.823 0.015 0.000 1.001 118 V HN 2.158 nan 8.190 nan 0.000 0.431 119 S N 2.397 118.093 115.700 -0.007 0.000 2.634 119 S HA 0.468 4.937 4.470 -0.000 0.000 0.261 119 S C 0.067 174.560 174.600 -0.179 0.000 1.271 119 S CA -0.574 57.522 58.200 -0.174 0.000 0.985 119 S CB 0.588 63.672 63.200 -0.193 0.000 0.968 119 S HN 0.844 nan 8.310 nan 0.000 0.568 120 E N 0.384 120.355 120.200 -0.382 0.000 2.585 120 E HA 0.184 4.534 4.350 -0.000 0.000 0.256 120 E C -0.034 176.616 176.600 0.084 0.000 1.383 120 E CA -0.387 55.919 56.400 -0.157 0.000 1.029 120 E CB 0.349 29.937 29.700 -0.187 0.000 1.044 120 E HN 0.520 nan 8.360 nan 0.000 0.595 121 K N 0.229 120.707 120.400 0.129 0.000 2.144 121 K HA 0.181 4.501 4.320 -0.000 0.000 0.270 121 K C -0.608 176.138 176.600 0.242 0.000 1.005 121 K CA -0.650 55.730 56.287 0.155 0.000 0.932 121 K CB 0.717 33.264 32.500 0.078 0.000 1.021 121 K HN 0.495 nan 8.250 nan 0.000 0.462 122 c N 0.000 118.690 118.600 0.150 0.000 2.653 122 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 122 c CA 0.000 56.340 56.329 0.018 0.000 1.963 122 c CB 0.000 42.449 42.510 -0.102 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568