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 2d1p_1_H DATA FIRST_RESID 2 DATA SEQUENCE KRIAFVFSTA PHGTAAGREG LDALLATSAL TDDLAVFFIA DGVFQLLPGQ DATA SEQUENCE KPDAVLARDY IATFKLLGLY DIEQCWVCAA SLRERGLDPQ TPFVVEATPL DATA SEQUENCE EADALRRELA NYDVILRF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.638 176.600 0.064 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.520 32.500 0.034 0.000 1.064 3 R N 2.222 122.761 120.500 0.065 0.000 2.294 3 R HA 0.580 4.920 4.340 -0.000 0.000 0.319 3 R C 0.081 176.582 176.300 0.336 0.000 0.984 3 R CA -0.612 55.581 56.100 0.155 0.000 0.861 3 R CB 0.901 31.142 30.300 -0.098 0.000 1.104 3 R HN 0.426 nan 8.270 nan 0.000 0.451 4 I N 2.119 122.922 120.570 0.388 0.000 2.354 4 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 4 I C -0.037 176.175 176.117 0.158 0.000 0.989 4 I CA -0.745 60.694 61.300 0.230 0.000 1.188 4 I CB 1.947 40.023 38.000 0.127 0.000 1.342 4 I HN 0.593 nan 8.210 nan 0.000 0.457 5 A N 6.691 129.462 122.820 -0.081 0.000 2.318 5 A HA 0.770 5.090 4.320 -0.000 0.000 0.324 5 A C -1.108 176.339 177.584 -0.227 0.000 1.170 5 A CA -0.307 51.614 52.037 -0.194 0.000 0.810 5 A CB 0.449 19.230 19.000 -0.365 0.000 1.198 5 A HN 0.557 nan 8.150 nan 0.000 0.484 6 F N 1.915 121.892 119.950 0.044 0.000 2.427 6 F HA 0.498 5.024 4.527 -0.000 0.000 0.346 6 F C 0.046 175.836 175.800 -0.016 0.000 1.120 6 F CA -0.402 57.598 58.000 0.000 0.000 1.033 6 F CB 2.252 41.240 39.000 -0.019 0.000 1.126 6 F HN 0.263 nan 8.300 nan 0.000 0.462 7 V N 4.933 124.848 119.914 0.002 0.000 2.378 7 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 7 V C -0.649 175.387 176.094 -0.096 0.000 1.016 7 V CA -0.878 61.411 62.300 -0.017 0.000 0.840 7 V CB 1.039 32.812 31.823 -0.082 0.000 0.994 7 V HN 0.450 nan 8.190 nan 0.000 0.431 8 F N 3.493 123.443 119.950 -0.001 0.000 2.391 8 F HA 0.367 4.894 4.527 -0.000 0.000 0.359 8 F C 1.260 177.124 175.800 0.107 0.000 1.122 8 F CA -0.061 57.983 58.000 0.074 0.000 1.120 8 F CB 1.872 40.853 39.000 -0.031 0.000 1.142 8 F HN 0.573 nan 8.300 nan 0.000 0.483 9 S N -0.413 115.442 115.700 0.257 0.000 2.666 9 S HA 0.153 4.623 4.470 -0.000 0.000 0.239 9 S C 0.285 175.011 174.600 0.210 0.000 1.031 9 S CA -0.006 58.310 58.200 0.194 0.000 1.015 9 S CB -0.270 62.989 63.200 0.098 0.000 0.981 9 S HN 0.536 nan 8.310 nan 0.000 0.547 10 T N -0.016 114.697 114.554 0.265 0.000 2.912 10 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 10 T C 0.066 174.936 174.700 0.282 0.000 1.030 10 T CA -0.452 61.791 62.100 0.239 0.000 1.020 10 T CB 1.531 70.517 68.868 0.197 0.000 1.056 10 T HN 0.443 nan 8.240 nan 0.000 0.480 11 A N 3.339 126.302 122.820 0.238 0.000 2.425 11 A HA 0.604 4.924 4.320 -0.000 0.000 0.242 11 A C -1.976 175.686 177.584 0.130 0.000 1.077 11 A CA -1.316 50.843 52.037 0.203 0.000 0.781 11 A CB -0.582 18.438 19.000 0.034 0.000 1.020 11 A HN 0.807 nan 8.150 nan 0.000 0.494 12 P HA 0.230 nan 4.420 nan 0.000 0.276 12 P C -0.174 176.976 177.300 -0.251 0.000 1.244 12 P CA 0.274 63.276 63.100 -0.163 0.000 0.801 12 P CB 0.607 32.009 31.700 -0.497 0.000 1.006 13 H N 0.462 119.697 119.070 0.275 0.000 4.912 13 H HA -0.199 4.357 4.556 -0.000 0.000 0.078 13 H C 1.648 177.043 175.328 0.111 0.000 0.572 13 H CA 2.238 58.396 56.048 0.183 0.000 1.083 13 H CB -2.587 27.250 29.762 0.125 0.000 0.482 13 H HN 0.642 nan 8.280 nan 0.000 0.736 14 G N 0.717 109.622 108.800 0.175 0.000 2.432 14 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.219 14 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.219 14 G C 0.635 175.593 174.900 0.098 0.000 1.135 14 G CA 1.679 46.845 45.100 0.110 0.000 0.767 14 G HN 0.509 nan 8.290 nan 0.000 0.550 15 T N -1.255 113.363 114.554 0.107 0.000 2.906 15 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 15 T C 0.712 175.467 174.700 0.092 0.000 1.075 15 T CA 0.102 62.257 62.100 0.091 0.000 1.005 15 T CB 1.973 70.894 68.868 0.090 0.000 1.136 15 T HN 0.094 nan 8.240 nan 0.000 0.498 16 A N 0.836 123.693 122.820 0.063 0.000 2.251 16 A HA 0.498 4.818 4.320 -0.000 0.000 0.209 16 A C 2.152 179.734 177.584 -0.003 0.000 1.187 16 A CA 0.898 52.943 52.037 0.012 0.000 0.823 16 A CB -0.717 18.287 19.000 0.006 0.000 0.846 16 A HN 0.894 nan 8.150 nan 0.000 0.486 17 A N 0.138 123.008 122.820 0.083 0.000 1.892 17 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 17 A C 2.342 180.028 177.584 0.171 0.000 1.188 17 A CA 2.019 54.162 52.037 0.176 0.000 0.631 17 A CB -1.278 17.850 19.000 0.213 0.000 0.822 17 A HN 0.716 nan 8.150 nan 0.000 0.447 18 G N -0.796 108.110 108.800 0.176 0.000 2.418 18 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 18 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 18 G C 1.764 176.585 174.900 -0.132 0.000 1.158 18 G CA 1.020 46.309 45.100 0.316 0.000 0.771 18 G HN 0.455 nan 8.290 nan 0.000 0.545 19 R N 1.091 121.126 120.500 -0.775 0.000 2.073 19 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 19 R C 2.311 178.349 176.300 -0.437 0.000 1.134 19 R CA 1.891 57.367 56.100 -1.040 0.000 0.952 19 R CB -0.663 29.082 30.300 -0.925 0.000 0.850 19 R HN 0.503 nan 8.270 nan 0.000 0.433 20 E N -1.091 118.938 120.200 -0.285 0.000 2.208 20 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 20 E C 1.848 178.180 176.600 -0.446 0.000 0.988 20 E CA 0.868 57.138 56.400 -0.217 0.000 0.828 20 E CB -0.169 29.497 29.700 -0.056 0.000 0.763 20 E HN 0.563 nan 8.360 nan 0.000 0.478 21 G N 1.609 109.976 108.800 -0.722 0.000 2.408 21 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 21 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 21 G C 1.562 176.050 174.900 -0.688 0.000 1.150 21 G CA 0.328 44.412 45.100 -1.693 0.000 0.776 21 G HN 0.142 nan 8.290 nan 0.000 0.542 22 L N 1.034 122.153 121.223 -0.174 0.000 2.056 22 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 22 L C 1.992 178.738 176.870 -0.206 0.000 1.078 22 L CA 1.985 56.781 54.840 -0.073 0.000 0.749 22 L CB -0.564 41.358 42.059 -0.228 0.000 0.901 22 L HN 0.062 nan 8.230 nan 0.000 0.433 23 D N -0.020 120.247 120.400 -0.221 0.000 2.144 23 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 23 D C 2.188 178.394 176.300 -0.156 0.000 0.984 23 D CA 1.529 55.434 54.000 -0.158 0.000 0.834 23 D CB -0.149 40.574 40.800 -0.127 0.000 0.955 23 D HN 0.502 nan 8.370 nan 0.000 0.465 24 A N 0.603 123.296 122.820 -0.211 0.000 1.930 24 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 24 A C 2.116 179.561 177.584 -0.231 0.000 1.175 24 A CA 0.848 52.827 52.037 -0.096 0.000 0.627 24 A CB -0.592 18.431 19.000 0.038 0.000 0.815 24 A HN 0.245 nan 8.150 nan 0.000 0.443 25 L N -0.041 120.816 121.223 -0.609 0.000 1.994 25 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 25 L C 2.237 178.835 176.870 -0.454 0.000 1.071 25 L CA 1.817 55.987 54.840 -1.116 0.000 0.745 25 L CB -0.657 40.901 42.059 -0.835 0.000 0.892 25 L HN 0.385 nan 8.230 nan 0.000 0.431 26 L N -0.428 120.661 121.223 -0.223 0.000 2.046 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 26 L C 2.696 179.535 176.870 -0.051 0.000 1.077 26 L CA 1.208 56.012 54.840 -0.060 0.000 0.747 26 L CB -1.003 41.060 42.059 0.007 0.000 0.896 26 L HN 0.408 nan 8.230 nan 0.000 0.432 27 A N -0.433 122.351 122.820 -0.059 0.000 1.933 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 27 A C 2.360 179.943 177.584 -0.002 0.000 1.175 27 A CA 2.274 54.297 52.037 -0.023 0.000 0.628 27 A CB -0.837 18.161 19.000 -0.003 0.000 0.814 27 A HN 0.396 nan 8.150 nan 0.000 0.444 28 T N 0.549 115.111 114.554 0.014 0.000 2.857 28 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 28 T C 2.265 177.001 174.700 0.059 0.000 1.048 28 T CA 1.729 63.885 62.100 0.093 0.000 1.139 28 T CB -0.430 68.603 68.868 0.274 0.000 0.874 28 T HN 0.790 nan 8.240 nan 0.000 0.455 29 S N 1.968 117.670 115.700 0.003 0.000 2.442 29 S HA 0.024 4.494 4.470 -0.000 0.000 0.236 29 S C 2.219 176.803 174.600 -0.028 0.000 1.007 29 S CA 0.792 58.998 58.200 0.011 0.000 0.965 29 S CB -0.485 62.725 63.200 0.016 0.000 0.773 29 S HN 0.494 nan 8.310 nan 0.000 0.504 30 A N 0.726 123.512 122.820 -0.055 0.000 2.206 30 A HA 0.441 4.761 4.320 -0.000 0.000 0.211 30 A C 1.883 179.444 177.584 -0.037 0.000 1.158 30 A CA 0.521 52.506 52.037 -0.087 0.000 0.761 30 A CB -0.399 18.541 19.000 -0.099 0.000 0.801 30 A HN 0.587 nan 8.150 nan 0.000 0.473 31 L N -1.864 119.360 121.223 0.002 0.000 2.817 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.248 31 L C 0.561 177.454 176.870 0.038 0.000 1.133 31 L CA 0.344 55.196 54.840 0.020 0.000 0.935 31 L CB 0.830 42.909 42.059 0.034 0.000 1.266 31 L HN 0.257 nan 8.230 nan 0.000 0.535 32 T N -1.941 112.642 114.554 0.050 0.000 2.957 32 T HA 0.190 4.540 4.350 -0.000 0.000 0.336 32 T C -0.862 173.885 174.700 0.078 0.000 1.462 32 T CA -0.493 61.649 62.100 0.069 0.000 1.073 32 T CB 1.723 70.651 68.868 0.100 0.000 1.319 32 T HN -0.053 nan 8.240 nan 0.000 0.485 33 D N 1.244 121.692 120.400 0.079 0.000 2.379 33 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 33 D C -0.136 176.239 176.300 0.124 0.000 1.065 33 D CA 0.141 54.193 54.000 0.086 0.000 0.848 33 D CB 0.516 41.355 40.800 0.065 0.000 0.949 33 D HN 0.598 nan 8.370 nan 0.000 0.509 34 D N 1.876 122.360 120.400 0.139 0.000 2.845 34 D HA 0.132 4.772 4.640 -0.000 0.000 0.235 34 D C 0.124 176.598 176.300 0.290 0.000 1.158 34 D CA 0.062 54.174 54.000 0.187 0.000 0.990 34 D CB 0.261 41.143 40.800 0.138 0.000 1.094 34 D HN 0.158 nan 8.370 nan 0.000 0.486 35 L N -1.802 119.603 121.223 0.303 0.000 2.393 35 L HA 0.906 5.246 4.340 -0.000 0.000 0.260 35 L C -1.266 175.771 176.870 0.279 0.000 1.002 35 L CA -1.336 53.714 54.840 0.349 0.000 0.818 35 L CB 1.879 44.138 42.059 0.334 0.000 1.369 35 L HN -0.091 nan 8.230 nan 0.000 0.412 36 A N 1.287 124.204 122.820 0.162 0.000 2.469 36 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 36 A C -1.309 176.334 177.584 0.097 0.000 1.098 36 A CA -0.671 51.385 52.037 0.033 0.000 0.737 36 A CB 2.023 20.953 19.000 -0.117 0.000 1.312 36 A HN 0.838 nan 8.150 nan 0.000 0.414 37 V N 0.809 120.697 119.914 -0.043 0.000 2.540 37 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 37 V C -1.208 174.811 176.094 -0.124 0.000 1.035 37 V CA -0.245 62.088 62.300 0.055 0.000 0.873 37 V CB 0.967 32.836 31.823 0.076 0.000 0.992 37 V HN 0.691 nan 8.190 nan 0.000 0.428 38 F N 3.737 123.673 119.950 -0.023 0.000 2.507 38 F HA 0.665 5.192 4.527 -0.000 0.000 0.325 38 F C -0.523 175.184 175.800 -0.154 0.000 1.116 38 F CA -0.529 57.496 58.000 0.043 0.000 0.930 38 F CB 1.907 40.945 39.000 0.063 0.000 1.146 38 F HN 0.314 nan 8.300 nan 0.000 0.447 39 F N 5.156 125.274 119.950 0.280 0.000 2.347 39 F HA 0.584 5.111 4.527 -0.000 0.000 0.366 39 F C 0.119 175.988 175.800 0.116 0.000 1.107 39 F CA -0.893 57.203 58.000 0.160 0.000 1.058 39 F CB 1.045 40.003 39.000 -0.070 0.000 1.236 39 F HN 0.257 nan 8.300 nan 0.000 0.456 40 I N 0.173 120.889 120.570 0.244 0.000 3.145 40 I HA 0.969 5.139 4.170 -0.000 0.000 0.313 40 I C 0.472 176.663 176.117 0.124 0.000 1.122 40 I CA -1.026 60.366 61.300 0.154 0.000 0.987 40 I CB 1.582 39.654 38.000 0.121 0.000 1.236 40 I HN 0.694 nan 8.210 nan 0.000 0.453 41 A N 2.385 125.253 122.820 0.081 0.000 5.578 41 A HA -0.290 4.030 4.320 -0.000 0.000 0.312 41 A C 1.042 178.685 177.584 0.098 0.000 1.861 41 A CA 1.607 53.693 52.037 0.081 0.000 0.719 41 A CB -2.157 16.897 19.000 0.091 0.000 1.323 41 A HN 0.941 nan 8.150 nan 0.000 0.387 42 D N 0.337 120.843 120.400 0.176 0.000 2.384 42 D HA 0.086 4.726 4.640 -0.000 0.000 0.222 42 D C 1.829 178.323 176.300 0.322 0.000 0.976 42 D CA 1.434 55.627 54.000 0.321 0.000 0.915 42 D CB -0.906 40.109 40.800 0.358 0.000 0.896 42 D HN 0.842 nan 8.370 nan 0.000 0.523 43 G N 1.064 110.015 108.800 0.252 0.000 2.470 43 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 43 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 43 G C 1.844 176.901 174.900 0.262 0.000 1.121 43 G CA 1.047 46.347 45.100 0.333 0.000 0.766 43 G HN 0.380 nan 8.290 nan 0.000 0.553 44 V N -2.404 117.538 119.914 0.048 0.000 2.568 44 V HA -0.073 4.047 4.120 -0.000 0.000 0.253 44 V C 2.321 178.262 176.094 -0.256 0.000 1.072 44 V CA 1.280 63.464 62.300 -0.193 0.000 1.084 44 V CB -0.895 30.740 31.823 -0.313 0.000 0.676 44 V HN 0.172 nan 8.190 nan 0.000 0.469 45 F N 0.997 120.945 119.950 -0.003 0.000 2.408 45 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 45 F C 2.609 178.376 175.800 -0.056 0.000 1.090 45 F CA 1.280 59.275 58.000 -0.008 0.000 1.427 45 F CB -0.553 38.467 39.000 0.034 0.000 1.070 45 F HN 0.202 nan 8.300 nan 0.000 0.549 46 Q N 0.001 119.848 119.800 0.078 0.000 2.224 46 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 46 Q C 2.332 178.135 176.000 -0.327 0.000 0.970 46 Q CA 1.006 56.785 55.803 -0.040 0.000 0.865 46 Q CB -0.437 28.317 28.738 0.026 0.000 0.922 46 Q HN 0.464 nan 8.270 nan 0.000 0.445 47 L N 0.401 121.327 121.223 -0.496 0.000 2.376 47 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 47 L C 0.406 177.209 176.870 -0.112 0.000 1.133 47 L CA -0.200 54.300 54.840 -0.568 0.000 0.816 47 L CB -0.281 41.206 42.059 -0.953 0.000 0.933 47 L HN 0.101 nan 8.230 nan 0.000 0.449 48 L N 1.788 123.014 121.223 0.005 0.000 2.490 48 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 48 L C -1.708 175.180 176.870 0.029 0.000 1.201 48 L CA -1.172 53.719 54.840 0.085 0.000 0.869 48 L CB -0.445 41.691 42.059 0.128 0.000 1.123 48 L HN -0.138 nan 8.230 nan 0.000 0.484 49 P HA 0.257 nan 4.420 nan 0.000 0.278 49 P C 0.400 177.699 177.300 -0.003 0.000 1.258 49 P CA -0.154 62.938 63.100 -0.012 0.000 0.811 49 P CB 1.154 32.830 31.700 -0.040 0.000 1.063 50 G N -0.215 108.580 108.800 -0.010 0.000 2.153 50 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 50 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 50 G C 0.098 174.998 174.900 0.000 0.000 0.994 50 G CA -0.050 45.045 45.100 -0.008 0.000 0.698 50 G HN 0.644 nan 8.290 nan 0.000 0.521 51 Q N 0.116 119.922 119.800 0.011 0.000 2.313 51 Q HA 0.391 4.731 4.340 -0.000 0.000 0.266 51 Q C 0.230 176.217 176.000 -0.022 0.000 0.989 51 Q CA 0.320 56.136 55.803 0.022 0.000 0.890 51 Q CB 0.538 29.329 28.738 0.089 0.000 1.200 51 Q HN 0.384 nan 8.270 nan 0.000 0.396 52 K N 3.760 124.130 120.400 -0.050 0.000 2.762 52 K HA 0.207 4.527 4.320 -0.000 0.000 0.180 52 K C -2.202 174.318 176.600 -0.133 0.000 1.067 52 K CA -1.459 54.784 56.287 -0.074 0.000 0.973 52 K CB 1.398 33.868 32.500 -0.048 0.000 1.290 52 K HN 0.396 nan 8.250 nan 0.000 0.604 53 P HA -0.198 nan 4.420 nan 0.000 0.223 53 P C 0.469 177.658 177.300 -0.184 0.000 1.144 53 P CA 1.156 64.031 63.100 -0.375 0.000 0.783 53 P CB 0.176 31.462 31.700 -0.690 0.000 0.771 54 D N 0.845 121.179 120.400 -0.110 0.000 2.265 54 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 54 D C 1.828 178.095 176.300 -0.055 0.000 0.977 54 D CA 1.250 55.213 54.000 -0.062 0.000 0.871 54 D CB -1.068 39.707 40.800 -0.042 0.000 0.925 54 D HN 0.172 nan 8.370 nan 0.000 0.485 55 A N 0.550 123.330 122.820 -0.067 0.000 1.972 55 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 55 A C 2.011 179.569 177.584 -0.042 0.000 1.169 55 A CA 1.706 53.714 52.037 -0.049 0.000 0.635 55 A CB -0.441 18.529 19.000 -0.050 0.000 0.810 55 A HN 0.474 nan 8.150 nan 0.000 0.446 56 V N -4.185 115.695 119.914 -0.056 0.000 3.006 56 V HA 0.464 4.584 4.120 -0.000 0.000 0.357 56 V C 0.508 176.589 176.094 -0.022 0.000 1.377 56 V CA 0.064 62.343 62.300 -0.034 0.000 1.198 56 V CB -0.890 30.915 31.823 -0.029 0.000 1.216 56 V HN 0.428 nan 8.190 nan 0.000 0.520 57 L N -0.933 120.275 121.223 -0.025 0.000 4.232 57 L HA -0.201 4.139 4.340 -0.000 0.000 0.415 57 L C 0.823 177.693 176.870 0.001 0.000 1.168 57 L CA 0.718 55.552 54.840 -0.010 0.000 0.966 57 L CB -2.053 40.007 42.059 0.001 0.000 2.052 57 L HN 0.712 nan 8.230 nan 0.000 0.887 58 A N 0.429 123.241 122.820 -0.014 0.000 2.295 58 A HA 0.650 4.970 4.320 -0.000 0.000 0.318 58 A C 0.595 178.203 177.584 0.039 0.000 1.134 58 A CA -0.467 51.587 52.037 0.028 0.000 0.827 58 A CB 0.894 19.914 19.000 0.033 0.000 1.136 58 A HN 0.289 nan 8.150 nan 0.000 0.493 59 R N 0.921 121.493 120.500 0.120 0.000 2.489 59 R HA 0.024 4.364 4.340 -0.000 0.000 0.287 59 R C -0.951 175.459 176.300 0.183 0.000 1.053 59 R CA -0.152 56.031 56.100 0.138 0.000 1.036 59 R CB 0.373 30.767 30.300 0.157 0.000 0.966 59 R HN 0.713 nan 8.270 nan 0.000 0.432 60 D N 5.297 125.746 120.400 0.082 0.000 2.517 60 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 60 D C 0.417 176.744 176.300 0.045 0.000 1.158 60 D CA -0.196 53.818 54.000 0.024 0.000 0.992 60 D CB -0.052 40.737 40.800 -0.018 0.000 1.058 60 D HN 0.607 nan 8.370 nan 0.000 0.516 61 Y N 1.429 121.758 120.300 0.048 0.000 2.482 61 Y HA 0.172 4.722 4.550 -0.000 0.000 0.270 61 Y C 1.589 177.436 175.900 -0.088 0.000 1.152 61 Y CA -0.282 57.794 58.100 -0.041 0.000 1.292 61 Y CB -0.108 38.315 38.460 -0.063 0.000 1.070 61 Y HN 0.067 nan 8.280 nan 0.000 0.528 62 I N 1.802 122.053 120.570 -0.532 0.000 2.286 62 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 62 I C 2.661 178.768 176.117 -0.017 0.000 1.115 62 I CA 1.327 62.485 61.300 -0.237 0.000 1.392 62 I CB -1.682 36.236 38.000 -0.137 0.000 1.065 62 I HN 0.454 nan 8.210 nan 0.000 0.418 63 A N 0.548 123.338 122.820 -0.050 0.000 1.986 63 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 63 A C 2.367 179.933 177.584 -0.030 0.000 1.171 63 A CA 2.344 54.368 52.037 -0.022 0.000 0.640 63 A CB -1.128 17.855 19.000 -0.028 0.000 0.811 63 A HN 0.443 nan 8.150 nan 0.000 0.451 64 T N -0.759 113.749 114.554 -0.076 0.000 2.929 64 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 64 T C 1.300 175.920 174.700 -0.133 0.000 1.085 64 T CA 1.164 63.195 62.100 -0.116 0.000 1.125 64 T CB -0.507 68.281 68.868 -0.133 0.000 0.874 64 T HN 0.513 nan 8.240 nan 0.000 0.494 65 F N 1.515 121.434 119.950 -0.052 0.000 2.408 65 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 65 F C 2.222 177.963 175.800 -0.099 0.000 1.090 65 F CA 0.644 58.601 58.000 -0.071 0.000 1.427 65 F CB -0.294 38.644 39.000 -0.103 0.000 1.070 65 F HN 0.113 nan 8.300 nan 0.000 0.549 66 K N 0.273 120.703 120.400 0.049 0.000 2.209 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 66 K C 1.772 178.297 176.600 -0.124 0.000 1.048 66 K CA 0.903 57.170 56.287 -0.033 0.000 0.940 66 K CB -0.240 32.229 32.500 -0.052 0.000 0.729 66 K HN 0.352 nan 8.250 nan 0.000 0.451 67 L N 0.599 121.707 121.223 -0.193 0.000 2.362 67 L HA -0.161 4.178 4.340 -0.000 0.000 0.219 67 L C 1.845 178.478 176.870 -0.394 0.000 1.134 67 L CA 0.258 54.822 54.840 -0.460 0.000 0.807 67 L CB -0.280 41.476 42.059 -0.506 0.000 0.927 67 L HN 0.119 nan 8.230 nan 0.000 0.447 68 L N -0.084 121.070 121.223 -0.114 0.000 2.005 68 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 68 L C 2.647 179.497 176.870 -0.033 0.000 1.072 68 L CA 2.068 56.903 54.840 -0.008 0.000 0.744 68 L CB -1.372 40.736 42.059 0.081 0.000 0.895 68 L HN 0.164 nan 8.230 nan 0.000 0.433 69 G N -0.771 107.995 108.800 -0.056 0.000 2.421 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 69 G C 1.629 176.495 174.900 -0.056 0.000 1.171 69 G CA 0.841 45.910 45.100 -0.051 0.000 0.775 69 G HN 0.335 nan 8.290 nan 0.000 0.543 70 L N -1.024 120.121 121.223 -0.130 0.000 2.131 70 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 70 L C 2.221 179.102 176.870 0.018 0.000 1.092 70 L CA 0.856 55.622 54.840 -0.124 0.000 0.759 70 L CB -0.329 41.576 42.059 -0.257 0.000 0.903 70 L HN 0.323 nan 8.230 nan 0.000 0.435 71 Y N -1.052 119.248 120.300 -0.000 0.000 2.468 71 Y HA 0.017 4.567 4.550 -0.000 0.000 0.268 71 Y C 0.202 176.102 175.900 0.001 0.000 1.177 71 Y CA -0.850 57.250 58.100 -0.000 0.000 1.265 71 Y CB 0.286 38.745 38.460 -0.002 0.000 1.103 71 Y HN 0.158 nan 8.280 nan 0.000 0.522 72 D N 1.266 121.741 120.400 0.125 0.000 2.699 72 D HA -0.201 4.439 4.640 -0.000 0.000 0.239 72 D C -0.468 175.870 176.300 0.064 0.000 1.136 72 D CA 0.846 54.888 54.000 0.069 0.000 0.668 72 D CB -1.375 39.462 40.800 0.061 0.000 1.060 72 D HN 0.423 nan 8.370 nan 0.000 0.429 73 I N 1.189 121.799 120.570 0.066 0.000 2.276 73 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 73 I C 1.593 177.705 176.117 -0.007 0.000 1.109 73 I CA -0.084 61.247 61.300 0.052 0.000 1.229 73 I CB 0.454 38.500 38.000 0.077 0.000 1.452 73 I HN -0.057 nan 8.210 nan 0.000 0.497 74 E N 3.557 123.737 120.200 -0.035 0.000 2.452 74 E HA 0.027 4.377 4.350 -0.000 0.000 0.197 74 E C 0.118 176.577 176.600 -0.235 0.000 1.022 74 E CA -0.036 56.299 56.400 -0.109 0.000 0.890 74 E CB 0.340 29.994 29.700 -0.078 0.000 0.918 74 E HN 0.542 nan 8.360 nan 0.000 0.496 75 Q N 1.198 120.878 119.800 -0.201 0.000 2.641 75 Q HA 0.134 4.474 4.340 -0.000 0.000 0.225 75 Q C -0.743 174.871 176.000 -0.645 0.000 1.309 75 Q CA 0.217 55.796 55.803 -0.374 0.000 0.935 75 Q CB -0.141 28.597 28.738 0.000 0.000 1.557 75 Q HN 0.173 nan 8.270 nan 0.000 0.563 76 C N 2.208 120.960 119.300 -0.914 0.000 2.369 76 C HA 0.640 5.100 4.460 -0.000 0.000 0.322 76 C C -0.564 173.902 174.990 -0.874 0.000 1.258 76 C CA -1.056 57.562 59.018 -0.666 0.000 1.487 76 C CB 0.209 27.792 27.740 -0.261 0.000 2.165 76 C HN 0.724 nan 8.230 nan 0.000 0.483 77 W N 1.632 122.831 121.300 -0.168 0.000 2.844 77 W HA 0.736 5.396 4.660 -0.000 0.000 0.340 77 W C -0.518 176.031 176.519 0.049 0.000 1.093 77 W CA -0.915 56.358 57.345 -0.121 0.000 1.212 77 W CB 1.216 30.512 29.460 -0.274 0.000 1.422 77 W HN 0.438 nan 8.180 nan 0.000 0.515 78 V N 2.523 122.592 119.914 0.259 0.000 2.656 78 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 78 V C -0.669 175.507 176.094 0.137 0.000 1.051 78 V CA -1.118 61.264 62.300 0.137 0.000 0.893 78 V CB 1.467 33.194 31.823 -0.160 0.000 0.999 78 V HN 0.817 nan 8.190 nan 0.000 0.426 79 C N 6.634 126.006 119.300 0.121 0.000 2.619 79 C HA 0.568 5.028 4.460 -0.000 0.000 0.389 79 C C 1.840 176.859 174.990 0.047 0.000 1.314 79 C CA 0.166 59.240 59.018 0.093 0.000 1.678 79 C CB -0.425 27.368 27.740 0.087 0.000 2.398 79 C HN 1.140 nan 8.230 nan 0.000 0.582 80 A N 5.104 127.957 122.820 0.056 0.000 1.902 80 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 80 A C 2.338 179.940 177.584 0.029 0.000 1.181 80 A CA 1.997 54.062 52.037 0.046 0.000 0.623 80 A CB -0.798 18.234 19.000 0.053 0.000 0.818 80 A HN 1.308 nan 8.150 nan 0.000 0.443 81 A N -0.806 122.030 122.820 0.028 0.000 1.902 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 81 A C 2.480 180.072 177.584 0.012 0.000 1.181 81 A CA 2.170 54.220 52.037 0.020 0.000 0.623 81 A CB -0.943 18.070 19.000 0.021 0.000 0.818 81 A HN 0.577 nan 8.150 nan 0.000 0.443 82 S N -0.433 115.272 115.700 0.009 0.000 2.356 82 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 82 S C 1.955 176.526 174.600 -0.048 0.000 1.032 82 S CA 1.426 59.620 58.200 -0.011 0.000 1.005 82 S CB -0.512 62.683 63.200 -0.007 0.000 0.867 82 S HN 0.493 nan 8.310 nan 0.000 0.449 83 L N 0.805 121.998 121.223 -0.050 0.000 2.042 83 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 83 L C 2.962 179.815 176.870 -0.028 0.000 1.076 83 L CA 1.536 56.340 54.840 -0.061 0.000 0.749 83 L CB -0.473 41.585 42.059 -0.002 0.000 0.893 83 L HN 0.310 nan 8.230 nan 0.000 0.432 84 R N -0.239 120.259 120.500 -0.003 0.000 2.075 84 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 84 R C 2.147 178.453 176.300 0.011 0.000 1.126 84 R CA 1.163 57.268 56.100 0.009 0.000 0.963 84 R CB -0.232 30.077 30.300 0.015 0.000 0.858 84 R HN 0.437 nan 8.270 nan 0.000 0.435 85 E N 0.331 120.537 120.200 0.009 0.000 2.153 85 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 85 E C 1.579 178.200 176.600 0.034 0.000 0.988 85 E CA 1.021 57.435 56.400 0.022 0.000 0.811 85 E CB 0.087 29.802 29.700 0.025 0.000 0.746 85 E HN 0.187 nan 8.360 nan 0.000 0.466 86 R N -0.784 119.721 120.500 0.008 0.000 2.334 86 R HA 0.095 4.435 4.340 -0.000 0.000 0.220 86 R C 0.847 177.181 176.300 0.056 0.000 0.917 86 R CA 0.483 56.605 56.100 0.036 0.000 1.073 86 R CB 0.641 30.868 30.300 -0.122 0.000 1.056 86 R HN 0.174 nan 8.270 nan 0.000 0.506 87 G N 1.220 110.041 108.800 0.035 0.000 2.249 87 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 87 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 87 G C -0.171 174.751 174.900 0.037 0.000 1.036 87 G CA 0.027 45.152 45.100 0.041 0.000 0.824 87 G HN 0.210 nan 8.290 nan 0.000 0.504 88 L N 0.485 121.718 121.223 0.015 0.000 2.282 88 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 88 L C 0.442 177.328 176.870 0.026 0.000 1.033 88 L CA -1.011 53.842 54.840 0.022 0.000 0.807 88 L CB 1.398 43.453 42.059 -0.007 0.000 1.209 88 L HN 0.156 nan 8.230 nan 0.000 0.423 89 D N 5.838 126.242 120.400 0.007 0.000 2.458 89 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 89 D C -1.498 174.797 176.300 -0.010 0.000 1.146 89 D CA -1.129 52.863 54.000 -0.013 0.000 0.877 89 D CB 1.764 42.537 40.800 -0.045 0.000 1.176 89 D HN 0.328 nan 8.370 nan 0.000 0.461 90 P HA -0.110 nan 4.420 nan 0.000 0.228 90 P C 0.513 177.794 177.300 -0.031 0.000 1.151 90 P CA 0.776 63.913 63.100 0.061 0.000 0.770 90 P CB 0.469 32.203 31.700 0.057 0.000 0.786 91 Q N -0.446 119.285 119.800 -0.115 0.000 2.246 91 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 91 Q C 0.291 176.087 176.000 -0.339 0.000 0.883 91 Q CA 0.198 55.894 55.803 -0.179 0.000 0.952 91 Q CB -0.484 28.189 28.738 -0.110 0.000 1.078 91 Q HN 0.166 nan 8.270 nan 0.000 0.493 92 T N 4.570 118.810 114.554 -0.524 0.000 2.908 92 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 92 T C -2.226 171.893 174.700 -0.968 0.000 1.019 92 T CA -0.559 61.129 62.100 -0.686 0.000 1.152 92 T CB 0.584 69.010 68.868 -0.737 0.000 0.966 92 T HN 0.125 nan 8.240 nan 0.000 0.540 93 P HA 0.187 nan 4.420 nan 0.000 0.252 93 P C -0.412 176.686 177.300 -0.336 0.000 1.727 93 P CA -0.404 62.462 63.100 -0.390 0.000 1.134 93 P CB -0.430 31.141 31.700 -0.215 0.000 1.876 94 F N 1.336 121.194 119.950 -0.153 0.000 2.539 94 F HA -0.074 4.453 4.527 -0.000 0.000 0.340 94 F C 2.179 177.849 175.800 -0.216 0.000 1.185 94 F CA -0.303 57.566 58.000 -0.218 0.000 1.333 94 F CB -0.055 38.768 39.000 -0.295 0.000 1.152 94 F HN 0.096 nan 8.300 nan 0.000 0.602 95 V N -0.689 119.199 119.914 -0.042 0.000 3.510 95 V HA 0.141 4.261 4.120 -0.000 0.000 0.270 95 V C 0.168 176.177 176.094 -0.142 0.000 1.201 95 V CA 0.305 62.548 62.300 -0.095 0.000 1.166 95 V CB -0.934 30.836 31.823 -0.088 0.000 0.825 95 V HN 0.354 nan 8.190 nan 0.000 0.484 96 V N 0.499 120.279 119.914 -0.224 0.000 2.789 96 V HA 0.479 4.598 4.120 -0.000 0.000 0.311 96 V C -0.241 175.757 176.094 -0.161 0.000 1.073 96 V CA -0.579 61.578 62.300 -0.239 0.000 0.921 96 V CB 2.054 33.603 31.823 -0.458 0.000 1.009 96 V HN 0.238 nan 8.190 nan 0.000 0.426 97 E N 3.268 123.398 120.200 -0.117 0.000 1.999 97 E HA 0.339 4.689 4.350 -0.000 0.000 0.296 97 E C 0.158 176.674 176.600 -0.140 0.000 1.187 97 E CA 0.013 56.357 56.400 -0.093 0.000 1.229 97 E CB 0.798 30.445 29.700 -0.088 0.000 1.131 97 E HN 0.689 nan 8.360 nan 0.000 0.478 98 A N 2.103 124.839 122.820 -0.140 0.000 2.274 98 A HA 0.388 4.708 4.320 -0.000 0.000 0.309 98 A C 0.546 178.089 177.584 -0.068 0.000 1.226 98 A CA -0.648 51.286 52.037 -0.171 0.000 0.853 98 A CB 0.480 19.336 19.000 -0.240 0.000 1.146 98 A HN 0.312 nan 8.150 nan 0.000 0.518 99 T N 1.803 116.312 114.554 -0.075 0.000 2.845 99 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 99 T C -2.444 172.385 174.700 0.215 0.000 0.980 99 T CA -1.963 60.184 62.100 0.078 0.000 1.071 99 T CB 1.105 70.030 68.868 0.095 0.000 0.941 99 T HN 0.455 nan 8.240 nan 0.000 0.487 100 P HA 0.332 nan 4.420 nan 0.000 0.271 100 P C -0.913 176.494 177.300 0.179 0.000 1.216 100 P CA -0.449 62.749 63.100 0.164 0.000 0.776 100 P CB 0.770 32.546 31.700 0.126 0.000 0.881 101 L N 2.112 123.426 121.223 0.152 0.000 2.401 101 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 101 L C 0.741 177.646 176.870 0.059 0.000 0.991 101 L CA -1.055 53.839 54.840 0.090 0.000 0.818 101 L CB 2.227 44.307 42.059 0.036 0.000 1.321 101 L HN 0.270 nan 8.230 nan 0.000 0.413 102 E N 0.730 120.951 120.200 0.034 0.000 2.369 102 E HA 0.193 4.543 4.350 -0.000 0.000 0.255 102 E C 0.764 177.374 176.600 0.017 0.000 1.172 102 E CA 0.257 56.673 56.400 0.026 0.000 0.932 102 E CB 1.148 30.859 29.700 0.019 0.000 1.040 102 E HN 0.716 nan 8.360 nan 0.000 0.454 103 A N 2.356 125.185 122.820 0.015 0.000 1.870 103 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 103 A C 1.573 179.155 177.584 -0.003 0.000 1.224 103 A CA 2.374 54.416 52.037 0.009 0.000 0.650 103 A CB -0.570 18.434 19.000 0.007 0.000 0.836 103 A HN 0.631 nan 8.150 nan 0.000 0.454 104 D N -0.380 120.015 120.400 -0.008 0.000 2.144 104 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 104 D C 2.281 178.564 176.300 -0.028 0.000 0.984 104 D CA 1.461 55.451 54.000 -0.016 0.000 0.834 104 D CB -0.357 40.435 40.800 -0.013 0.000 0.955 104 D HN 0.482 nan 8.370 nan 0.000 0.465 105 A N 1.330 124.131 122.820 -0.032 0.000 1.877 105 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 105 A C 2.307 179.836 177.584 -0.091 0.000 1.186 105 A CA 0.836 52.835 52.037 -0.063 0.000 0.620 105 A CB -0.874 18.088 19.000 -0.063 0.000 0.822 105 A HN 0.233 nan 8.150 nan 0.000 0.443 106 L N -0.694 120.497 121.223 -0.054 0.000 2.046 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 106 L C 2.718 179.578 176.870 -0.016 0.000 1.077 106 L CA 1.984 56.814 54.840 -0.015 0.000 0.747 106 L CB -0.302 41.798 42.059 0.068 0.000 0.896 106 L HN 0.523 nan 8.230 nan 0.000 0.432 107 R N -0.200 120.281 120.500 -0.032 0.000 2.080 107 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 107 R C 2.407 178.677 176.300 -0.050 0.000 1.137 107 R CA 1.925 57.995 56.100 -0.050 0.000 0.943 107 R CB -0.228 30.049 30.300 -0.038 0.000 0.846 107 R HN 0.339 nan 8.270 nan 0.000 0.431 108 R N -0.193 120.282 120.500 -0.043 0.000 2.096 108 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 108 R C 2.272 178.559 176.300 -0.021 0.000 1.127 108 R CA 1.507 57.586 56.100 -0.036 0.000 0.968 108 R CB -0.228 30.049 30.300 -0.040 0.000 0.861 108 R HN 0.264 nan 8.270 nan 0.000 0.440 109 E N 1.235 121.417 120.200 -0.031 0.000 2.051 109 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 109 E C 1.737 178.474 176.600 0.228 0.000 0.991 109 E CA 0.897 57.318 56.400 0.035 0.000 0.799 109 E CB -0.209 29.388 29.700 -0.172 0.000 0.748 109 E HN 0.118 nan 8.360 nan 0.000 0.449 110 L N 0.230 121.487 121.223 0.057 0.000 2.131 110 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 110 L C 2.047 178.933 176.870 0.027 0.000 1.092 110 L CA 1.988 56.723 54.840 -0.174 0.000 0.759 110 L CB -0.781 40.968 42.059 -0.516 0.000 0.903 110 L HN 0.197 nan 8.230 nan 0.000 0.435 111 A N -0.962 121.862 122.820 0.007 0.000 2.172 111 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 111 A C 1.933 179.521 177.584 0.007 0.000 1.154 111 A CA 1.573 53.608 52.037 -0.003 0.000 0.701 111 A CB -0.984 18.002 19.000 -0.024 0.000 0.789 111 A HN 0.711 nan 8.150 nan 0.000 0.465 112 N N -1.797 116.922 118.700 0.032 0.000 2.457 112 N HA 0.012 4.752 4.740 -0.000 0.000 0.180 112 N C -0.595 174.724 175.510 -0.318 0.000 1.050 112 N CA 0.155 53.126 53.050 -0.131 0.000 0.906 112 N CB 0.006 38.382 38.487 -0.185 0.000 0.968 112 N HN 0.551 nan 8.380 nan 0.000 0.445 113 Y N 0.830 121.139 120.300 0.015 0.000 2.320 113 Y HA 0.133 4.682 4.550 -0.000 0.000 0.324 113 Y C 1.112 176.998 175.900 -0.023 0.000 1.190 113 Y CA -0.776 57.333 58.100 0.015 0.000 1.215 113 Y CB 0.868 39.347 38.460 0.032 0.000 1.221 113 Y HN -0.070 nan 8.280 nan 0.000 0.486 114 D N 0.872 121.317 120.400 0.074 0.000 2.213 114 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 114 D C -0.323 175.988 176.300 0.018 0.000 0.961 114 D CA 1.142 55.157 54.000 0.026 0.000 0.853 114 D CB 0.501 41.308 40.800 0.012 0.000 0.967 114 D HN 0.140 nan 8.370 nan 0.000 0.496 115 V N 1.563 121.497 119.914 0.033 0.000 2.588 115 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 115 V C -0.728 175.308 176.094 -0.097 0.000 1.042 115 V CA -0.753 61.522 62.300 -0.042 0.000 0.877 115 V CB 2.391 34.179 31.823 -0.058 0.000 0.996 115 V HN -0.153 nan 8.190 nan 0.000 0.425 116 I N 5.502 125.980 120.570 -0.153 0.000 2.410 116 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 116 I C -0.437 175.511 176.117 -0.281 0.000 1.009 116 I CA -0.120 61.045 61.300 -0.225 0.000 1.111 116 I CB 1.660 39.539 38.000 -0.201 0.000 1.262 116 I HN 0.372 nan 8.210 nan 0.000 0.443 117 L N 6.290 127.283 121.223 -0.382 0.000 2.298 117 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 117 L C 0.123 176.774 176.870 -0.365 0.000 1.013 117 L CA -0.598 54.006 54.840 -0.394 0.000 0.824 117 L CB 1.217 43.043 42.059 -0.389 0.000 1.221 117 L HN 0.548 nan 8.230 nan 0.000 0.418 118 R N 2.991 123.207 120.500 -0.474 0.000 2.407 118 R HA 0.661 5.001 4.340 -0.000 0.000 0.303 118 R C -1.357 174.543 176.300 -0.667 0.000 0.981 118 R CA -0.288 55.578 56.100 -0.390 0.000 0.905 118 R CB 1.035 31.183 30.300 -0.253 0.000 1.099 118 R HN 0.334 nan 8.270 nan 0.000 0.459 119 F N 0.000 119.844 119.950 -0.177 0.000 2.286 119 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 119 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 119 F CB 0.000 38.866 39.000 -0.223 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574