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_E 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 0.000 176.646 176.600 0.077 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.527 32.500 0.045 0.000 1.064 3 R N 2.585 123.135 120.500 0.083 0.000 2.312 3 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 3 R C 0.172 176.672 176.300 0.333 0.000 1.004 3 R CA -0.661 55.544 56.100 0.174 0.000 0.902 3 R CB 0.857 31.141 30.300 -0.026 0.000 1.073 3 R HN 0.430 nan 8.270 nan 0.000 0.457 4 I N 1.895 122.693 120.570 0.380 0.000 2.377 4 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 4 I C -0.061 176.212 176.117 0.259 0.000 0.987 4 I CA -0.754 60.713 61.300 0.278 0.000 1.185 4 I CB 1.980 40.105 38.000 0.207 0.000 1.341 4 I HN 0.611 nan 8.210 nan 0.000 0.455 5 A N 6.547 129.386 122.820 0.032 0.000 2.303 5 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 5 A C -1.151 176.381 177.584 -0.087 0.000 1.192 5 A CA -0.312 51.678 52.037 -0.078 0.000 0.821 5 A CB 0.470 19.265 19.000 -0.342 0.000 1.188 5 A HN 0.558 nan 8.150 nan 0.000 0.492 6 F N 2.097 122.106 119.950 0.098 0.000 2.411 6 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 6 F C 0.008 175.855 175.800 0.078 0.000 1.123 6 F CA -0.311 57.743 58.000 0.090 0.000 1.044 6 F CB 2.205 41.295 39.000 0.150 0.000 1.135 6 F HN 0.277 nan 8.300 nan 0.000 0.461 7 V N 5.187 125.124 119.914 0.037 0.000 2.350 7 V HA 0.300 4.419 4.120 -0.000 0.000 0.285 7 V C -0.555 175.494 176.094 -0.074 0.000 1.014 7 V CA -0.921 61.389 62.300 0.016 0.000 0.831 7 V CB 0.890 32.662 31.823 -0.085 0.000 1.000 7 V HN 0.453 nan 8.190 nan 0.000 0.433 8 F N 3.359 123.319 119.950 0.017 0.000 2.404 8 F HA 0.367 4.894 4.527 -0.000 0.000 0.358 8 F C 1.284 177.159 175.800 0.124 0.000 1.120 8 F CA -0.063 58.004 58.000 0.112 0.000 1.144 8 F CB 1.819 40.859 39.000 0.065 0.000 1.133 8 F HN 0.582 nan 8.300 nan 0.000 0.495 9 S N -0.493 115.346 115.700 0.232 0.000 2.666 9 S HA 0.152 4.622 4.470 -0.000 0.000 0.239 9 S C 0.263 174.979 174.600 0.194 0.000 1.031 9 S CA -0.055 58.252 58.200 0.180 0.000 1.015 9 S CB -0.238 63.012 63.200 0.084 0.000 0.981 9 S HN 0.553 nan 8.310 nan 0.000 0.547 10 T N -0.108 114.592 114.554 0.243 0.000 2.908 10 T HA 0.841 5.191 4.350 -0.000 0.000 0.290 10 T C 0.037 174.892 174.700 0.259 0.000 1.034 10 T CA -0.468 61.761 62.100 0.217 0.000 1.010 10 T CB 1.555 70.525 68.868 0.171 0.000 1.068 10 T HN 0.429 nan 8.240 nan 0.000 0.481 11 A N 3.324 126.270 122.820 0.209 0.000 2.425 11 A HA 0.623 4.943 4.320 -0.000 0.000 0.242 11 A C -1.988 175.660 177.584 0.106 0.000 1.077 11 A CA -1.318 50.820 52.037 0.169 0.000 0.781 11 A CB -0.579 18.419 19.000 -0.003 0.000 1.020 11 A HN 0.809 nan 8.150 nan 0.000 0.494 12 P HA 0.244 nan 4.420 nan 0.000 0.276 12 P C -0.186 176.949 177.300 -0.276 0.000 1.244 12 P CA 0.238 63.231 63.100 -0.179 0.000 0.801 12 P CB 0.597 31.998 31.700 -0.498 0.000 1.006 13 H N 0.317 119.537 119.070 0.250 0.000 4.880 13 H HA -0.200 4.356 4.556 -0.000 0.000 0.084 13 H C 1.654 177.041 175.328 0.099 0.000 0.577 13 H CA 2.250 58.398 56.048 0.166 0.000 1.124 13 H CB -2.595 27.236 29.762 0.116 0.000 0.507 13 H HN 0.646 nan 8.280 nan 0.000 0.707 14 G N 0.585 109.479 108.800 0.156 0.000 2.432 14 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 14 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 14 G C 0.603 175.556 174.900 0.088 0.000 1.135 14 G CA 1.674 46.832 45.100 0.097 0.000 0.767 14 G HN 0.518 nan 8.290 nan 0.000 0.550 15 T N -1.450 113.163 114.554 0.097 0.000 2.903 15 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 15 T C 0.719 175.470 174.700 0.085 0.000 1.093 15 T CA 0.099 62.248 62.100 0.082 0.000 1.002 15 T CB 1.940 70.854 68.868 0.077 0.000 1.127 15 T HN 0.093 nan 8.240 nan 0.000 0.488 16 A N 0.973 123.826 122.820 0.055 0.000 2.238 16 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 16 A C 2.196 179.774 177.584 -0.010 0.000 1.177 16 A CA 1.081 53.122 52.037 0.005 0.000 0.804 16 A CB -0.764 18.233 19.000 -0.006 0.000 0.823 16 A HN 0.918 nan 8.150 nan 0.000 0.482 17 A N 0.230 123.091 122.820 0.068 0.000 1.884 17 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 17 A C 2.397 180.058 177.584 0.128 0.000 1.197 17 A CA 2.154 54.276 52.037 0.141 0.000 0.637 17 A CB -1.433 17.675 19.000 0.181 0.000 0.827 17 A HN 0.759 nan 8.150 nan 0.000 0.450 18 G N -0.841 108.066 108.800 0.178 0.000 2.446 18 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 18 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 18 G C 1.764 176.615 174.900 -0.083 0.000 1.168 18 G CA 1.119 46.420 45.100 0.334 0.000 0.771 18 G HN 0.473 nan 8.290 nan 0.000 0.551 19 R N 1.097 121.172 120.500 -0.709 0.000 2.080 19 R HA -0.072 4.268 4.340 -0.000 0.000 0.236 19 R C 2.358 178.383 176.300 -0.458 0.000 1.137 19 R CA 1.999 57.463 56.100 -1.060 0.000 0.943 19 R CB -0.715 28.995 30.300 -0.985 0.000 0.846 19 R HN 0.520 nan 8.270 nan 0.000 0.431 20 E N -1.149 118.869 120.200 -0.302 0.000 2.208 20 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 20 E C 1.826 178.173 176.600 -0.423 0.000 0.988 20 E CA 0.840 57.100 56.400 -0.233 0.000 0.828 20 E CB -0.150 29.492 29.700 -0.095 0.000 0.763 20 E HN 0.574 nan 8.360 nan 0.000 0.478 21 G N 1.511 109.916 108.800 -0.657 0.000 2.394 21 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 21 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 21 G C 1.554 176.101 174.900 -0.589 0.000 1.165 21 G CA 0.236 44.405 45.100 -1.552 0.000 0.784 21 G HN 0.139 nan 8.290 nan 0.000 0.535 22 L N 1.016 122.161 121.223 -0.129 0.000 2.083 22 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 22 L C 2.036 178.785 176.870 -0.202 0.000 1.083 22 L CA 1.969 56.756 54.840 -0.088 0.000 0.752 22 L CB -0.459 41.422 42.059 -0.298 0.000 0.899 22 L HN 0.076 nan 8.230 nan 0.000 0.433 23 D N -0.135 120.135 120.400 -0.216 0.000 2.117 23 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 23 D C 2.170 178.389 176.300 -0.135 0.000 0.987 23 D CA 1.500 55.408 54.000 -0.153 0.000 0.829 23 D CB -0.114 40.609 40.800 -0.127 0.000 0.961 23 D HN 0.503 nan 8.370 nan 0.000 0.460 24 A N 0.835 123.555 122.820 -0.167 0.000 1.898 24 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 24 A C 2.148 179.639 177.584 -0.154 0.000 1.181 24 A CA 0.876 52.893 52.037 -0.034 0.000 0.620 24 A CB -0.639 18.435 19.000 0.122 0.000 0.819 24 A HN 0.233 nan 8.150 nan 0.000 0.442 25 L N 0.084 120.989 121.223 -0.530 0.000 1.989 25 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 25 L C 2.264 178.889 176.870 -0.409 0.000 1.071 25 L CA 1.910 56.134 54.840 -1.027 0.000 0.749 25 L CB -0.660 40.940 42.059 -0.765 0.000 0.890 25 L HN 0.399 nan 8.230 nan 0.000 0.431 26 L N -0.441 120.658 121.223 -0.207 0.000 2.079 26 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 26 L C 2.649 179.503 176.870 -0.026 0.000 1.081 26 L CA 1.168 55.972 54.840 -0.059 0.000 0.752 26 L CB -1.013 41.037 42.059 -0.015 0.000 0.896 26 L HN 0.440 nan 8.230 nan 0.000 0.433 27 A N -0.582 122.216 122.820 -0.036 0.000 1.969 27 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 27 A C 2.333 179.934 177.584 0.028 0.000 1.169 27 A CA 2.022 54.062 52.037 0.004 0.000 0.635 27 A CB -0.617 18.393 19.000 0.016 0.000 0.810 27 A HN 0.375 nan 8.150 nan 0.000 0.445 28 T N 0.299 114.872 114.554 0.032 0.000 2.896 28 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 28 T C 2.255 176.998 174.700 0.072 0.000 1.050 28 T CA 1.546 63.706 62.100 0.100 0.000 1.140 28 T CB -0.354 68.659 68.868 0.241 0.000 0.877 28 T HN 0.764 nan 8.240 nan 0.000 0.457 29 S N 1.931 117.645 115.700 0.024 0.000 2.465 29 S HA 0.027 4.497 4.470 -0.000 0.000 0.241 29 S C 2.133 176.749 174.600 0.028 0.000 1.000 29 S CA 0.780 59.004 58.200 0.041 0.000 0.964 29 S CB -0.453 62.773 63.200 0.043 0.000 0.763 29 S HN 0.477 nan 8.310 nan 0.000 0.512 30 A N 0.584 123.412 122.820 0.014 0.000 2.208 30 A HA 0.490 4.810 4.320 -0.000 0.000 0.209 30 A C 1.843 179.432 177.584 0.008 0.000 1.161 30 A CA 0.321 52.352 52.037 -0.011 0.000 0.782 30 A CB -0.309 18.679 19.000 -0.021 0.000 0.816 30 A HN 0.574 nan 8.150 nan 0.000 0.477 31 L N -1.573 119.671 121.223 0.034 0.000 2.858 31 L HA 0.242 4.582 4.340 -0.000 0.000 0.251 31 L C 0.505 177.408 176.870 0.055 0.000 1.149 31 L CA 0.393 55.258 54.840 0.042 0.000 0.955 31 L CB 0.889 42.980 42.059 0.053 0.000 1.289 31 L HN 0.293 nan 8.230 nan 0.000 0.542 32 T N -2.112 112.481 114.554 0.065 0.000 2.977 32 T HA 0.151 4.501 4.350 -0.000 0.000 0.345 32 T C -0.895 173.857 174.700 0.086 0.000 1.562 32 T CA -0.509 61.638 62.100 0.079 0.000 1.090 32 T CB 1.609 70.539 68.868 0.104 0.000 1.383 32 T HN -0.054 nan 8.240 nan 0.000 0.484 33 D N 1.660 122.111 120.400 0.084 0.000 2.389 33 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 33 D C -0.235 176.139 176.300 0.124 0.000 1.055 33 D CA 0.221 54.275 54.000 0.089 0.000 0.856 33 D CB 0.482 41.323 40.800 0.067 0.000 0.957 33 D HN 0.531 nan 8.370 nan 0.000 0.509 34 D N 1.117 121.601 120.400 0.140 0.000 2.713 34 D HA 0.190 4.830 4.640 -0.000 0.000 0.229 34 D C -0.524 175.947 176.300 0.284 0.000 1.136 34 D CA -0.047 54.064 54.000 0.186 0.000 1.010 34 D CB -0.165 40.719 40.800 0.139 0.000 1.084 34 D HN 0.083 nan 8.370 nan 0.000 0.495 35 L N -1.276 120.128 121.223 0.302 0.000 2.424 35 L HA 0.977 5.317 4.340 -0.000 0.000 0.258 35 L C -1.028 176.020 176.870 0.297 0.000 0.995 35 L CA -1.528 53.523 54.840 0.351 0.000 0.821 35 L CB 1.502 43.748 42.059 0.312 0.000 1.383 35 L HN -0.076 nan 8.230 nan 0.000 0.410 36 A N 1.132 124.089 122.820 0.229 0.000 2.479 36 A HA 0.928 5.248 4.320 -0.000 0.000 0.296 36 A C -1.359 176.308 177.584 0.139 0.000 1.121 36 A CA -0.539 51.557 52.037 0.099 0.000 0.743 36 A CB 2.162 21.176 19.000 0.023 0.000 1.323 36 A HN 1.515 nan 8.150 nan 0.000 0.415 37 V N 1.158 121.053 119.914 -0.030 0.000 2.531 37 V HA 0.786 4.906 4.120 -0.000 0.000 0.301 37 V C -1.820 174.185 176.094 -0.149 0.000 1.034 37 V CA -0.652 61.687 62.300 0.065 0.000 0.865 37 V CB 1.043 32.894 31.823 0.047 0.000 0.995 37 V HN 0.700 nan 8.190 nan 0.000 0.424 38 F N 6.237 126.163 119.950 -0.040 0.000 2.495 38 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 38 F C -0.569 175.116 175.800 -0.192 0.000 1.103 38 F CA -0.609 57.404 58.000 0.022 0.000 0.949 38 F CB 2.011 41.057 39.000 0.077 0.000 1.142 38 F HN 0.379 nan 8.300 nan 0.000 0.457 39 F N 4.856 124.968 119.950 0.271 0.000 2.347 39 F HA 0.547 5.074 4.527 -0.000 0.000 0.366 39 F C 0.148 176.018 175.800 0.116 0.000 1.107 39 F CA -0.887 57.202 58.000 0.148 0.000 1.058 39 F CB 0.957 39.905 39.000 -0.087 0.000 1.236 39 F HN 0.243 nan 8.300 nan 0.000 0.456 40 I N 0.134 120.851 120.570 0.244 0.000 3.067 40 I HA 0.968 5.138 4.170 -0.000 0.000 0.312 40 I C 0.591 176.786 176.117 0.130 0.000 1.073 40 I CA -1.005 60.389 61.300 0.157 0.000 1.016 40 I CB 1.534 39.603 38.000 0.115 0.000 1.227 40 I HN 0.684 nan 8.210 nan 0.000 0.456 41 A N 2.368 125.241 122.820 0.089 0.000 5.578 41 A HA -0.304 4.016 4.320 -0.000 0.000 0.312 41 A C 1.131 178.785 177.584 0.117 0.000 1.861 41 A CA 1.682 53.773 52.037 0.090 0.000 0.719 41 A CB -2.161 16.895 19.000 0.092 0.000 1.323 41 A HN 0.938 nan 8.150 nan 0.000 0.387 42 D N 0.166 120.677 120.400 0.184 0.000 2.350 42 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 42 D C 1.867 178.366 176.300 0.332 0.000 0.968 42 D CA 1.459 55.653 54.000 0.323 0.000 0.894 42 D CB -0.883 40.103 40.800 0.311 0.000 0.909 42 D HN 0.832 nan 8.370 nan 0.000 0.520 43 G N 0.992 109.951 108.800 0.264 0.000 2.470 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 43 G C 1.808 176.870 174.900 0.269 0.000 1.121 43 G CA 1.037 46.343 45.100 0.343 0.000 0.766 43 G HN 0.382 nan 8.290 nan 0.000 0.553 44 V N -2.704 117.249 119.914 0.066 0.000 2.759 44 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 44 V C 2.273 178.201 176.094 -0.276 0.000 1.080 44 V CA 1.089 63.270 62.300 -0.197 0.000 1.101 44 V CB -0.808 30.833 31.823 -0.303 0.000 0.698 44 V HN 0.162 nan 8.190 nan 0.000 0.477 45 F N 0.969 120.898 119.950 -0.034 0.000 2.451 45 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 45 F C 2.610 178.360 175.800 -0.082 0.000 1.101 45 F CA 1.337 59.316 58.000 -0.035 0.000 1.436 45 F CB -0.469 38.539 39.000 0.014 0.000 1.074 45 F HN 0.192 nan 8.300 nan 0.000 0.553 46 Q N -0.020 119.819 119.800 0.065 0.000 2.224 46 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 46 Q C 2.288 178.089 176.000 -0.331 0.000 0.970 46 Q CA 1.090 56.871 55.803 -0.037 0.000 0.865 46 Q CB -0.414 28.363 28.738 0.065 0.000 0.922 46 Q HN 0.462 nan 8.270 nan 0.000 0.445 47 L N 0.286 121.195 121.223 -0.523 0.000 2.418 47 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 47 L C 0.354 177.126 176.870 -0.164 0.000 1.125 47 L CA -0.280 54.192 54.840 -0.614 0.000 0.835 47 L CB -0.179 41.223 42.059 -1.096 0.000 0.953 47 L HN 0.083 nan 8.230 nan 0.000 0.454 48 L N 1.700 122.905 121.223 -0.030 0.000 2.490 48 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 48 L C -1.757 175.135 176.870 0.037 0.000 1.201 48 L CA -0.913 53.978 54.840 0.085 0.000 0.869 48 L CB -0.497 41.640 42.059 0.129 0.000 1.123 48 L HN -0.139 nan 8.230 nan 0.000 0.484 49 P HA 0.263 nan 4.420 nan 0.000 0.280 49 P C 0.360 177.665 177.300 0.009 0.000 1.272 49 P CA -0.208 62.893 63.100 0.002 0.000 0.819 49 P CB 1.208 32.897 31.700 -0.019 0.000 1.122 50 G N -0.329 108.471 108.800 -0.001 0.000 2.153 50 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 50 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 50 G C 0.081 174.987 174.900 0.010 0.000 0.994 50 G CA -0.066 45.035 45.100 0.001 0.000 0.698 50 G HN 0.641 nan 8.290 nan 0.000 0.521 51 Q N -0.067 119.745 119.800 0.020 0.000 2.313 51 Q HA 0.386 4.726 4.340 -0.000 0.000 0.266 51 Q C 0.055 176.049 176.000 -0.011 0.000 0.989 51 Q CA 0.187 56.011 55.803 0.036 0.000 0.890 51 Q CB 0.619 29.417 28.738 0.100 0.000 1.200 51 Q HN 0.099 nan 8.270 nan 0.000 0.396 52 K N 3.855 124.233 120.400 -0.037 0.000 2.762 52 K HA 0.193 4.513 4.320 -0.000 0.000 0.180 52 K C -2.027 174.497 176.600 -0.126 0.000 1.067 52 K CA -1.510 54.738 56.287 -0.066 0.000 0.973 52 K CB 1.120 33.595 32.500 -0.042 0.000 1.290 52 K HN 0.450 nan 8.250 nan 0.000 0.604 53 P HA -0.151 nan 4.420 nan 0.000 0.223 53 P C 0.257 177.442 177.300 -0.191 0.000 1.144 53 P CA 0.873 63.742 63.100 -0.384 0.000 0.783 53 P CB 0.436 31.685 31.700 -0.752 0.000 0.771 54 D N 0.623 120.955 120.400 -0.114 0.000 2.265 54 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 54 D C 2.034 178.302 176.300 -0.054 0.000 0.977 54 D CA 1.331 55.292 54.000 -0.064 0.000 0.871 54 D CB -0.539 40.235 40.800 -0.043 0.000 0.925 54 D HN 0.185 nan 8.370 nan 0.000 0.485 55 A N 0.552 123.335 122.820 -0.062 0.000 2.024 55 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 55 A C 1.986 179.548 177.584 -0.037 0.000 1.164 55 A CA 1.501 53.513 52.037 -0.043 0.000 0.643 55 A CB -0.197 18.779 19.000 -0.041 0.000 0.806 55 A HN 0.253 nan 8.150 nan 0.000 0.451 56 V N -4.431 115.452 119.914 -0.050 0.000 3.085 56 V HA 0.456 4.576 4.120 -0.000 0.000 0.345 56 V C 0.512 176.594 176.094 -0.021 0.000 1.397 56 V CA 0.069 62.351 62.300 -0.029 0.000 1.165 56 V CB -0.853 30.956 31.823 -0.023 0.000 1.153 56 V HN 0.409 nan 8.190 nan 0.000 0.495 57 L N -0.697 120.511 121.223 -0.025 0.000 4.040 57 L HA -0.202 4.138 4.340 -0.000 0.000 0.410 57 L C 0.770 177.638 176.870 -0.004 0.000 1.187 57 L CA 0.678 55.511 54.840 -0.012 0.000 0.956 57 L CB -2.071 39.987 42.059 -0.002 0.000 2.022 57 L HN 0.725 nan 8.230 nan 0.000 0.897 58 A N 0.229 123.037 122.820 -0.019 0.000 2.281 58 A HA 0.693 5.013 4.320 -0.000 0.000 0.329 58 A C 0.502 178.101 177.584 0.024 0.000 1.122 58 A CA -0.532 51.516 52.037 0.017 0.000 0.850 58 A CB 0.965 19.983 19.000 0.031 0.000 1.207 58 A HN 0.285 nan 8.150 nan 0.000 0.495 59 R N 0.869 121.431 120.500 0.103 0.000 2.442 59 R HA 0.035 4.375 4.340 -0.000 0.000 0.291 59 R C -0.955 175.459 176.300 0.189 0.000 1.069 59 R CA -0.197 55.981 56.100 0.130 0.000 1.022 59 R CB 0.358 30.744 30.300 0.143 0.000 0.976 59 R HN 0.718 nan 8.270 nan 0.000 0.443 60 D N 5.472 125.923 120.400 0.085 0.000 2.508 60 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 60 D C 0.375 176.714 176.300 0.065 0.000 1.171 60 D CA -0.062 53.956 54.000 0.030 0.000 1.006 60 D CB 0.038 40.830 40.800 -0.015 0.000 1.073 60 D HN 0.626 nan 8.370 nan 0.000 0.513 61 Y N 1.168 121.494 120.300 0.043 0.000 2.478 61 Y HA 0.177 4.727 4.550 -0.000 0.000 0.261 61 Y C 1.685 177.546 175.900 -0.065 0.000 1.127 61 Y CA -0.320 57.759 58.100 -0.034 0.000 1.288 61 Y CB -0.029 38.393 38.460 -0.063 0.000 1.084 61 Y HN 0.044 nan 8.280 nan 0.000 0.530 62 I N 1.829 122.064 120.570 -0.558 0.000 2.335 62 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 62 I C 2.628 178.723 176.117 -0.035 0.000 1.129 62 I CA 1.391 62.531 61.300 -0.267 0.000 1.402 62 I CB -1.627 36.279 38.000 -0.157 0.000 1.069 62 I HN 0.476 nan 8.210 nan 0.000 0.424 63 A N 0.526 123.309 122.820 -0.062 0.000 1.978 63 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 63 A C 2.362 179.922 177.584 -0.040 0.000 1.170 63 A CA 2.258 54.276 52.037 -0.031 0.000 0.636 63 A CB -1.082 17.898 19.000 -0.033 0.000 0.810 63 A HN 0.421 nan 8.150 nan 0.000 0.448 64 T N -0.775 113.732 114.554 -0.079 0.000 2.929 64 T HA -0.093 4.256 4.350 -0.000 0.000 0.271 64 T C 1.274 175.884 174.700 -0.149 0.000 1.085 64 T CA 1.063 63.089 62.100 -0.124 0.000 1.125 64 T CB -0.510 68.278 68.868 -0.134 0.000 0.874 64 T HN 0.506 nan 8.240 nan 0.000 0.494 65 F N 1.307 121.203 119.950 -0.089 0.000 2.408 65 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 65 F C 2.244 177.959 175.800 -0.143 0.000 1.090 65 F CA 0.375 58.306 58.000 -0.115 0.000 1.427 65 F CB -0.054 38.862 39.000 -0.141 0.000 1.070 65 F HN -0.041 nan 8.300 nan 0.000 0.549 66 K N 0.403 120.815 120.400 0.019 0.000 2.211 66 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 66 K C 1.857 178.357 176.600 -0.166 0.000 1.050 66 K CA 0.876 57.127 56.287 -0.060 0.000 0.945 66 K CB -0.656 31.805 32.500 -0.065 0.000 0.732 66 K HN 0.372 nan 8.250 nan 0.000 0.451 67 L N 0.546 121.605 121.223 -0.272 0.000 2.456 67 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 67 L C 1.875 178.393 176.870 -0.586 0.000 1.148 67 L CA 0.093 54.551 54.840 -0.636 0.000 0.825 67 L CB -0.373 41.235 42.059 -0.752 0.000 0.937 67 L HN 0.010 nan 8.230 nan 0.000 0.450 68 L N -0.188 120.906 121.223 -0.215 0.000 2.072 68 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 68 L C 2.582 179.418 176.870 -0.057 0.000 1.079 68 L CA 1.870 56.668 54.840 -0.070 0.000 0.752 68 L CB -1.157 40.922 42.059 0.033 0.000 0.906 68 L HN 0.157 nan 8.230 nan 0.000 0.436 69 G N -1.117 107.634 108.800 -0.081 0.000 2.403 69 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 69 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 69 G C 1.544 176.423 174.900 -0.035 0.000 1.154 69 G CA 0.286 45.354 45.100 -0.054 0.000 0.784 69 G HN 0.303 nan 8.290 nan 0.000 0.538 70 L N -0.682 120.483 121.223 -0.096 0.000 2.465 70 L HA 0.191 4.531 4.340 -0.000 0.000 0.224 70 L C 1.079 178.093 176.870 0.239 0.000 1.145 70 L CA 0.196 55.027 54.840 -0.014 0.000 0.834 70 L CB -0.268 41.729 42.059 -0.104 0.000 0.944 70 L HN 0.274 nan 8.230 nan 0.000 0.451 71 Y N -1.131 119.166 120.300 -0.005 0.000 2.833 71 Y HA 0.116 4.666 4.550 -0.000 0.000 0.323 71 Y C 1.047 176.945 175.900 -0.005 0.000 1.220 71 Y CA -1.652 56.446 58.100 -0.005 0.000 1.174 71 Y CB 0.548 39.004 38.460 -0.007 0.000 1.404 71 Y HN -0.137 nan 8.280 nan 0.000 0.607 72 D N 0.813 121.327 120.400 0.189 0.000 2.120 72 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 72 D C 0.049 176.394 176.300 0.075 0.000 0.999 72 D CA 1.270 55.328 54.000 0.097 0.000 0.903 72 D CB -0.466 40.378 40.800 0.074 0.000 1.104 72 D HN 0.323 nan 8.370 nan 0.000 0.466 73 I N 1.498 122.112 120.570 0.074 0.000 2.728 73 I HA -0.276 3.894 4.170 -0.000 0.000 0.127 73 I C 0.692 176.803 176.117 -0.010 0.000 0.882 73 I CA 0.635 61.959 61.300 0.040 0.000 2.784 73 I CB -0.505 37.524 38.000 0.048 0.000 0.549 73 I HN 0.269 nan 8.210 nan 0.000 0.352 74 E N 3.144 123.318 120.200 -0.042 0.000 2.453 74 E HA 0.031 4.381 4.350 -0.000 0.000 0.211 74 E C 0.294 176.749 176.600 -0.242 0.000 0.897 74 E CA -0.170 56.165 56.400 -0.109 0.000 1.063 74 E CB 0.330 29.986 29.700 -0.072 0.000 1.080 74 E HN 0.569 nan 8.360 nan 0.000 0.512 75 Q N 1.175 120.847 119.800 -0.212 0.000 2.780 75 Q HA 0.085 4.424 4.340 -0.000 0.000 0.234 75 Q C -0.670 174.912 176.000 -0.696 0.000 1.355 75 Q CA 0.376 55.940 55.803 -0.399 0.000 0.919 75 Q CB -0.546 28.198 28.738 0.011 0.000 1.645 75 Q HN 0.172 nan 8.270 nan 0.000 0.568 76 C N 2.034 120.773 119.300 -0.934 0.000 2.345 76 C HA 0.627 5.086 4.460 -0.000 0.000 0.323 76 C C -0.441 173.990 174.990 -0.932 0.000 1.276 76 C CA -1.013 57.590 59.018 -0.692 0.000 1.543 76 C CB 0.063 27.642 27.740 -0.268 0.000 2.211 76 C HN 0.705 nan 8.230 nan 0.000 0.493 77 W N 1.680 122.868 121.300 -0.186 0.000 2.864 77 W HA 0.731 5.391 4.660 -0.000 0.000 0.343 77 W C -0.493 176.071 176.519 0.075 0.000 1.109 77 W CA -0.907 56.370 57.345 -0.113 0.000 1.192 77 W CB 1.156 30.459 29.460 -0.261 0.000 1.426 77 W HN 0.433 nan 8.180 nan 0.000 0.529 78 V N 2.528 122.615 119.914 0.287 0.000 2.656 78 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 78 V C -0.684 175.511 176.094 0.169 0.000 1.051 78 V CA -1.134 61.271 62.300 0.175 0.000 0.893 78 V CB 1.467 33.237 31.823 -0.088 0.000 0.999 78 V HN 0.819 nan 8.190 nan 0.000 0.426 79 C N 6.734 126.121 119.300 0.146 0.000 2.520 79 C HA 0.571 5.031 4.460 -0.000 0.000 0.369 79 C C 1.838 176.868 174.990 0.066 0.000 1.244 79 C CA 0.134 59.220 59.018 0.112 0.000 1.677 79 C CB -0.498 27.302 27.740 0.100 0.000 2.324 79 C HN 1.141 nan 8.230 nan 0.000 0.557 80 A N 5.054 127.918 122.820 0.074 0.000 1.933 80 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 80 A C 2.342 179.949 177.584 0.039 0.000 1.175 80 A CA 1.999 54.072 52.037 0.061 0.000 0.628 80 A CB -0.720 18.319 19.000 0.066 0.000 0.814 80 A HN 1.300 nan 8.150 nan 0.000 0.444 81 A N -0.687 122.156 122.820 0.038 0.000 1.877 81 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 81 A C 2.503 180.098 177.584 0.019 0.000 1.186 81 A CA 2.247 54.300 52.037 0.027 0.000 0.620 81 A CB -1.020 17.996 19.000 0.028 0.000 0.822 81 A HN 0.599 nan 8.150 nan 0.000 0.443 82 S N -0.477 115.233 115.700 0.017 0.000 2.368 82 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 82 S C 1.965 176.542 174.600 -0.038 0.000 1.030 82 S CA 1.433 59.632 58.200 -0.002 0.000 0.999 82 S CB -0.554 62.647 63.200 0.002 0.000 0.844 82 S HN 0.473 nan 8.310 nan 0.000 0.459 83 L N 0.891 122.090 121.223 -0.041 0.000 2.043 83 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 83 L C 2.997 179.850 176.870 -0.029 0.000 1.075 83 L CA 1.666 56.473 54.840 -0.056 0.000 0.752 83 L CB -0.516 41.547 42.059 0.008 0.000 0.891 83 L HN 0.300 nan 8.230 nan 0.000 0.432 84 R N -0.177 120.322 120.500 -0.002 0.000 2.073 84 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 84 R C 2.205 178.511 176.300 0.009 0.000 1.134 84 R CA 1.410 57.514 56.100 0.008 0.000 0.952 84 R CB -0.309 30.000 30.300 0.015 0.000 0.850 84 R HN 0.442 nan 8.270 nan 0.000 0.433 85 E N 0.341 120.547 120.200 0.010 0.000 2.118 85 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 85 E C 1.600 178.220 176.600 0.033 0.000 0.992 85 E CA 1.097 57.511 56.400 0.023 0.000 0.804 85 E CB 0.063 29.779 29.700 0.028 0.000 0.741 85 E HN 0.251 nan 8.360 nan 0.000 0.458 86 R N -0.645 119.861 120.500 0.010 0.000 2.334 86 R HA 0.103 4.443 4.340 -0.000 0.000 0.220 86 R C 0.848 177.173 176.300 0.042 0.000 0.917 86 R CA 0.415 56.536 56.100 0.035 0.000 1.073 86 R CB 0.566 30.814 30.300 -0.086 0.000 1.056 86 R HN 0.158 nan 8.270 nan 0.000 0.506 87 G N 1.599 110.414 108.800 0.026 0.000 2.249 87 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 87 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 87 G C -0.106 174.808 174.900 0.023 0.000 1.036 87 G CA 0.053 45.171 45.100 0.031 0.000 0.824 87 G HN 0.214 nan 8.290 nan 0.000 0.504 88 L N 0.191 121.412 121.223 -0.004 0.000 2.282 88 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 88 L C 0.492 177.368 176.870 0.011 0.000 1.033 88 L CA -1.025 53.816 54.840 0.000 0.000 0.807 88 L CB 1.396 43.428 42.059 -0.044 0.000 1.209 88 L HN 0.217 nan 8.230 nan 0.000 0.423 89 D N 5.606 126.003 120.400 -0.004 0.000 2.472 89 D HA -0.003 4.637 4.640 -0.000 0.000 0.248 89 D C -1.300 174.973 176.300 -0.044 0.000 1.174 89 D CA -0.952 53.030 54.000 -0.031 0.000 0.883 89 D CB 1.028 41.792 40.800 -0.060 0.000 1.149 89 D HN 0.274 nan 8.370 nan 0.000 0.488 90 P HA -0.141 nan 4.420 nan 0.000 0.228 90 P C 0.338 177.572 177.300 -0.110 0.000 1.151 90 P CA 0.770 63.873 63.100 0.004 0.000 0.770 90 P CB 0.382 32.096 31.700 0.024 0.000 0.786 91 Q N -0.534 119.167 119.800 -0.165 0.000 2.246 91 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 91 Q C 0.325 176.109 176.000 -0.359 0.000 0.883 91 Q CA 0.210 55.882 55.803 -0.217 0.000 0.952 91 Q CB -0.468 28.191 28.738 -0.132 0.000 1.078 91 Q HN 0.169 nan 8.270 nan 0.000 0.493 92 T N 4.505 118.742 114.554 -0.529 0.000 2.908 92 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 92 T C -2.197 171.982 174.700 -0.869 0.000 1.019 92 T CA -0.516 61.200 62.100 -0.640 0.000 1.152 92 T CB 0.579 69.053 68.868 -0.657 0.000 0.966 92 T HN 0.129 nan 8.240 nan 0.000 0.540 93 P HA 0.192 nan 4.420 nan 0.000 0.252 93 P C -0.405 176.731 177.300 -0.272 0.000 1.727 93 P CA -0.449 62.443 63.100 -0.347 0.000 1.134 93 P CB -0.430 31.154 31.700 -0.193 0.000 1.876 94 F N 1.322 121.180 119.950 -0.154 0.000 2.586 94 F HA -0.099 4.428 4.527 -0.000 0.000 0.344 94 F C 2.208 177.880 175.800 -0.213 0.000 1.188 94 F CA -0.336 57.534 58.000 -0.217 0.000 1.359 94 F CB -0.118 38.705 39.000 -0.295 0.000 1.129 94 F HN 0.092 nan 8.300 nan 0.000 0.609 95 V N -0.504 119.392 119.914 -0.031 0.000 3.305 95 V HA 0.093 4.213 4.120 -0.000 0.000 0.269 95 V C 0.226 176.239 176.094 -0.135 0.000 1.157 95 V CA 0.402 62.649 62.300 -0.089 0.000 1.157 95 V CB -1.011 30.757 31.823 -0.091 0.000 0.772 95 V HN 0.349 nan 8.190 nan 0.000 0.498 96 V N 0.363 120.151 119.914 -0.210 0.000 2.709 96 V HA 0.466 4.585 4.120 -0.000 0.000 0.308 96 V C -0.184 175.815 176.094 -0.159 0.000 1.062 96 V CA -0.604 61.557 62.300 -0.232 0.000 0.901 96 V CB 2.015 33.572 31.823 -0.443 0.000 1.003 96 V HN 0.220 nan 8.190 nan 0.000 0.425 97 E N 3.212 123.339 120.200 -0.121 0.000 1.999 97 E HA 0.318 4.668 4.350 -0.000 0.000 0.296 97 E C 0.175 176.692 176.600 -0.137 0.000 1.187 97 E CA 0.021 56.363 56.400 -0.096 0.000 1.229 97 E CB 0.769 30.414 29.700 -0.091 0.000 1.131 97 E HN 0.699 nan 8.360 nan 0.000 0.478 98 A N 1.996 124.741 122.820 -0.125 0.000 2.274 98 A HA 0.398 4.718 4.320 -0.000 0.000 0.309 98 A C 0.482 178.041 177.584 -0.043 0.000 1.226 98 A CA -0.697 51.247 52.037 -0.155 0.000 0.853 98 A CB 0.375 19.248 19.000 -0.211 0.000 1.146 98 A HN 0.293 nan 8.150 nan 0.000 0.518 99 T N 2.054 116.569 114.554 -0.065 0.000 2.771 99 T HA 0.581 4.931 4.350 -0.000 0.000 0.291 99 T C -2.444 172.389 174.700 0.221 0.000 0.954 99 T CA -1.837 60.312 62.100 0.082 0.000 1.045 99 T CB 1.006 69.928 68.868 0.090 0.000 0.917 99 T HN 0.486 nan 8.240 nan 0.000 0.484 100 P HA 0.317 nan 4.420 nan 0.000 0.269 100 P C -0.840 176.577 177.300 0.195 0.000 1.209 100 P CA -0.442 62.769 63.100 0.184 0.000 0.776 100 P CB 0.814 32.601 31.700 0.145 0.000 0.876 101 L N 1.500 122.824 121.223 0.169 0.000 2.409 101 L HA 0.373 4.713 4.340 -0.000 0.000 0.262 101 L C 0.540 177.458 176.870 0.080 0.000 0.992 101 L CA -1.079 53.830 54.840 0.115 0.000 0.817 101 L CB 2.282 44.393 42.059 0.087 0.000 1.350 101 L HN 0.258 nan 8.230 nan 0.000 0.411 102 E N 0.616 120.846 120.200 0.050 0.000 2.369 102 E HA 0.234 4.584 4.350 -0.000 0.000 0.255 102 E C 0.730 177.347 176.600 0.029 0.000 1.172 102 E CA 0.180 56.602 56.400 0.038 0.000 0.932 102 E CB 1.101 30.817 29.700 0.026 0.000 1.040 102 E HN 0.705 nan 8.360 nan 0.000 0.454 103 A N 2.436 125.270 122.820 0.024 0.000 1.870 103 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 103 A C 1.605 179.191 177.584 0.003 0.000 1.224 103 A CA 2.885 54.931 52.037 0.016 0.000 0.650 103 A CB -1.133 17.873 19.000 0.011 0.000 0.836 103 A HN 0.742 nan 8.150 nan 0.000 0.454 104 D N 0.306 120.705 120.400 -0.001 0.000 2.104 104 D HA -0.032 4.608 4.640 -0.000 0.000 0.194 104 D C 1.871 178.159 176.300 -0.020 0.000 0.994 104 D CA 1.712 55.706 54.000 -0.011 0.000 0.830 104 D CB -0.525 40.270 40.800 -0.008 0.000 0.959 104 D HN 0.495 nan 8.370 nan 0.000 0.452 105 A N 0.530 123.338 122.820 -0.021 0.000 1.873 105 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 105 A C 2.233 179.776 177.584 -0.068 0.000 1.186 105 A CA 1.139 53.148 52.037 -0.047 0.000 0.616 105 A CB -1.058 17.915 19.000 -0.045 0.000 0.823 105 A HN 0.323 nan 8.150 nan 0.000 0.442 106 L N -0.648 120.556 121.223 -0.030 0.000 2.012 106 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 106 L C 2.773 179.633 176.870 -0.017 0.000 1.073 106 L CA 2.180 57.025 54.840 0.009 0.000 0.748 106 L CB -0.333 41.776 42.059 0.082 0.000 0.891 106 L HN 0.537 nan 8.230 nan 0.000 0.431 107 R N -0.201 120.279 120.500 -0.032 0.000 2.083 107 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 107 R C 2.396 178.662 176.300 -0.056 0.000 1.137 107 R CA 1.889 57.956 56.100 -0.056 0.000 0.951 107 R CB -0.190 30.086 30.300 -0.040 0.000 0.851 107 R HN 0.389 nan 8.270 nan 0.000 0.434 108 R N -0.189 120.284 120.500 -0.044 0.000 2.092 108 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 108 R C 2.249 178.536 176.300 -0.022 0.000 1.119 108 R CA 1.441 57.520 56.100 -0.036 0.000 0.970 108 R CB -0.282 29.995 30.300 -0.038 0.000 0.864 108 R HN 0.245 nan 8.270 nan 0.000 0.440 109 E N 1.435 121.615 120.200 -0.034 0.000 2.077 109 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 109 E C 1.780 178.505 176.600 0.209 0.000 0.989 109 E CA 0.840 57.257 56.400 0.029 0.000 0.800 109 E CB -0.182 29.416 29.700 -0.169 0.000 0.746 109 E HN 0.138 nan 8.360 nan 0.000 0.452 110 L N 0.211 121.434 121.223 0.001 0.000 2.131 110 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 110 L C 2.039 178.926 176.870 0.028 0.000 1.092 110 L CA 2.015 56.716 54.840 -0.232 0.000 0.759 110 L CB -0.811 40.901 42.059 -0.578 0.000 0.903 110 L HN 0.169 nan 8.230 nan 0.000 0.435 111 A N -0.712 122.110 122.820 0.004 0.000 2.225 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 111 A C 1.770 179.371 177.584 0.028 0.000 1.164 111 A CA 1.347 53.387 52.037 0.004 0.000 0.710 111 A CB -0.785 18.202 19.000 -0.021 0.000 0.780 111 A HN 0.631 nan 8.150 nan 0.000 0.473 112 N N -1.098 117.643 118.700 0.069 0.000 2.467 112 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 112 N C -0.724 174.617 175.510 -0.282 0.000 1.106 112 N CA 0.476 53.464 53.050 -0.104 0.000 0.892 112 N CB -0.026 38.356 38.487 -0.175 0.000 0.969 112 N HN 0.550 nan 8.380 nan 0.000 0.454 113 Y N 0.661 120.969 120.300 0.013 0.000 2.387 113 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 113 Y C 1.403 177.295 175.900 -0.013 0.000 1.133 113 Y CA -0.969 57.145 58.100 0.022 0.000 1.152 113 Y CB 1.148 39.637 38.460 0.048 0.000 1.215 113 Y HN -0.150 nan 8.280 nan 0.000 0.466 114 D N 0.662 121.127 120.400 0.110 0.000 2.183 114 D HA 0.025 4.664 4.640 -0.000 0.000 0.205 114 D C -0.279 176.040 176.300 0.031 0.000 0.962 114 D CA 1.168 55.196 54.000 0.046 0.000 0.849 114 D CB 0.485 41.303 40.800 0.030 0.000 0.978 114 D HN 0.136 nan 8.370 nan 0.000 0.488 115 V N 1.783 121.727 119.914 0.049 0.000 2.540 115 V HA 0.376 4.495 4.120 -0.000 0.000 0.302 115 V C -0.221 175.827 176.094 -0.078 0.000 1.035 115 V CA -0.661 61.624 62.300 -0.025 0.000 0.873 115 V CB 2.513 34.316 31.823 -0.033 0.000 0.992 115 V HN -0.068 nan 8.190 nan 0.000 0.428 116 I N 5.759 126.239 120.570 -0.150 0.000 2.410 116 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 116 I C -0.845 175.080 176.117 -0.320 0.000 1.009 116 I CA -0.388 60.775 61.300 -0.228 0.000 1.111 116 I CB 1.688 39.566 38.000 -0.203 0.000 1.262 116 I HN 0.319 nan 8.210 nan 0.000 0.443 117 L N 6.633 127.579 121.223 -0.462 0.000 2.276 117 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 117 L C 0.010 176.503 176.870 -0.629 0.000 1.024 117 L CA -0.479 54.008 54.840 -0.587 0.000 0.826 117 L CB 1.433 43.076 42.059 -0.692 0.000 1.211 117 L HN 0.578 nan 8.230 nan 0.000 0.422 118 R N 2.847 122.939 120.500 -0.681 0.000 2.407 118 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 118 R C -1.344 174.446 176.300 -0.851 0.000 0.981 118 R CA -0.301 55.464 56.100 -0.559 0.000 0.905 118 R CB 1.076 31.179 30.300 -0.327 0.000 1.099 118 R HN 0.334 nan 8.270 nan 0.000 0.459 119 F N 0.000 119.808 119.950 -0.237 0.000 2.286 119 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 119 F CA 0.000 57.892 58.000 -0.180 0.000 1.383 119 F CB 0.000 38.815 39.000 -0.309 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574