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 2fcj_1_C DATA FIRST_RESID 3 DATA SEQUENCE RVEKVIIVEG RSDKQKVAAV LNEPVVIVCT NGTISDARLE ELADELEGYD DATA SEQUENCE VYLLADADEA GEKLRRQFRR MFPEAEHLYI DRAYREVAAA PIWHLAQVLL DATA SEQUENCE RARFDVRIES LMRGRG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.313 176.300 0.021 0.000 0.893 3 R CA 0.000 56.100 56.100 0.000 0.000 0.921 3 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 4 V N 3.058 122.998 119.914 0.044 0.000 2.364 4 V HA 0.432 4.553 4.120 0.001 0.000 0.272 4 V C 0.190 176.343 176.094 0.100 0.000 1.036 4 V CA 0.149 62.514 62.300 0.109 0.000 0.880 4 V CB 1.346 33.271 31.823 0.170 0.000 0.991 4 V HN 1.017 nan 8.190 nan 0.000 0.460 5 E N 2.658 122.925 120.200 0.112 0.000 2.676 5 E HA 0.281 4.632 4.350 0.001 0.000 0.225 5 E C -0.098 176.648 176.600 0.242 0.000 0.944 5 E CA -0.182 56.239 56.400 0.036 0.000 1.156 5 E CB 0.375 30.055 29.700 -0.034 0.000 1.117 5 E HN 0.588 nan 8.360 nan 0.000 0.523 6 K N 0.683 121.279 120.400 0.326 0.000 2.259 6 K HA 0.737 5.057 4.320 0.001 0.000 0.249 6 K C -1.061 175.763 176.600 0.373 0.000 0.942 6 K CA -1.058 55.449 56.287 0.367 0.000 0.816 6 K CB 2.920 35.597 32.500 0.294 0.000 1.155 6 K HN -0.173 nan 8.250 nan 0.000 0.428 7 V N 3.426 123.565 119.914 0.375 0.000 2.686 7 V HA 0.457 4.578 4.120 0.001 0.000 0.306 7 V C -0.749 175.506 176.094 0.269 0.000 1.065 7 V CA -0.835 61.594 62.300 0.217 0.000 0.894 7 V CB 1.858 33.733 31.823 0.086 0.000 1.004 7 V HN 0.649 nan 8.190 nan 0.000 0.424 8 I N 5.027 125.667 120.570 0.117 0.000 2.406 8 I HA 0.512 4.683 4.170 0.001 0.000 0.290 8 I C -0.640 175.469 176.117 -0.014 0.000 0.999 8 I CA -0.441 60.880 61.300 0.036 0.000 1.124 8 I CB 1.875 39.793 38.000 -0.137 0.000 1.289 8 I HN 0.432 nan 8.210 nan 0.000 0.441 9 I N 7.105 127.655 120.570 -0.033 0.000 2.336 9 I HA 0.402 4.573 4.170 0.001 0.000 0.292 9 I C 0.046 176.084 176.117 -0.132 0.000 0.991 9 I CA -0.674 60.594 61.300 -0.053 0.000 1.227 9 I CB 1.451 39.444 38.000 -0.010 0.000 1.366 9 I HN 0.334 nan 8.210 nan 0.000 0.466 10 V N 2.066 121.919 119.914 -0.103 0.000 3.158 10 V HA 0.498 4.618 4.120 0.001 0.000 0.315 10 V C 0.416 176.458 176.094 -0.087 0.000 1.148 10 V CA -0.525 61.705 62.300 -0.118 0.000 1.042 10 V CB 1.943 33.703 31.823 -0.105 0.000 1.101 10 V HN 0.847 nan 8.190 nan 0.000 0.448 11 E N 0.544 120.695 120.200 -0.082 0.000 2.216 11 E HA 0.354 4.705 4.350 0.001 0.000 0.192 11 E C 0.757 177.337 176.600 -0.034 0.000 0.973 11 E CA 0.788 57.155 56.400 -0.056 0.000 0.851 11 E CB 0.585 30.251 29.700 -0.058 0.000 0.804 11 E HN 1.056 nan 8.360 nan 0.000 0.477 12 G N -0.493 108.284 108.800 -0.038 0.000 2.672 12 G HA2 0.250 4.211 3.960 0.001 0.000 0.292 12 G HA3 0.250 4.211 3.960 0.001 0.000 0.292 12 G C -0.243 174.637 174.900 -0.033 0.000 1.375 12 G CA -0.594 44.489 45.100 -0.029 0.000 0.890 12 G HN -0.050 nan 8.290 nan 0.000 0.476 13 R N 0.213 120.697 120.500 -0.026 0.000 2.092 13 R HA -0.009 4.331 4.340 0.001 0.000 0.231 13 R C 2.355 178.635 176.300 -0.034 0.000 1.119 13 R CA 2.335 58.418 56.100 -0.028 0.000 0.970 13 R CB -0.629 29.658 30.300 -0.021 0.000 0.864 13 R HN 0.396 nan 8.270 nan 0.000 0.440 14 S N 0.826 116.506 115.700 -0.033 0.000 2.402 14 S HA -0.088 4.383 4.470 0.001 0.000 0.229 14 S C 1.070 175.639 174.600 -0.051 0.000 1.021 14 S CA 1.297 59.474 58.200 -0.039 0.000 0.974 14 S CB -0.264 62.916 63.200 -0.034 0.000 0.800 14 S HN 0.422 nan 8.310 nan 0.000 0.484 15 D N 1.395 121.763 120.400 -0.054 0.000 2.097 15 D HA -0.109 4.532 4.640 0.001 0.000 0.195 15 D C 1.955 178.207 176.300 -0.081 0.000 0.989 15 D CA 0.871 54.829 54.000 -0.071 0.000 0.827 15 D CB -0.256 40.501 40.800 -0.071 0.000 0.966 15 D HN 0.276 nan 8.370 nan 0.000 0.456 16 K N 1.002 121.361 120.400 -0.069 0.000 2.032 16 K HA -0.182 4.139 4.320 0.001 0.000 0.209 16 K C 2.001 178.559 176.600 -0.069 0.000 1.048 16 K CA 1.179 57.424 56.287 -0.070 0.000 0.927 16 K CB -0.084 32.384 32.500 -0.053 0.000 0.712 16 K HN 0.184 nan 8.250 nan 0.000 0.441 17 Q N 0.296 120.062 119.800 -0.058 0.000 2.096 17 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 17 Q C 2.207 178.168 176.000 -0.065 0.000 0.982 17 Q CA 1.853 57.624 55.803 -0.053 0.000 0.850 17 Q CB -0.054 28.658 28.738 -0.044 0.000 0.901 17 Q HN 0.258 nan 8.270 nan 0.000 0.422 18 K N -0.022 120.331 120.400 -0.077 0.000 2.062 18 K HA -0.093 4.228 4.320 0.001 0.000 0.205 18 K C 1.966 178.499 176.600 -0.111 0.000 1.051 18 K CA 0.775 57.007 56.287 -0.092 0.000 0.941 18 K CB 0.152 32.590 32.500 -0.104 0.000 0.719 18 K HN -0.008 nan 8.250 nan 0.000 0.440 19 V N 1.115 120.953 119.914 -0.126 0.000 2.343 19 V HA -0.250 3.871 4.120 0.001 0.000 0.247 19 V C 2.288 178.299 176.094 -0.139 0.000 1.051 19 V CA 2.048 64.251 62.300 -0.162 0.000 1.036 19 V CB -0.602 31.108 31.823 -0.187 0.000 0.654 19 V HN 0.445 nan 8.190 nan 0.000 0.451 20 A N -0.163 122.595 122.820 -0.103 0.000 1.969 20 A HA -0.032 4.289 4.320 0.001 0.000 0.218 20 A C 2.328 179.874 177.584 -0.063 0.000 1.169 20 A CA 1.789 53.780 52.037 -0.077 0.000 0.635 20 A CB -0.574 18.392 19.000 -0.056 0.000 0.810 20 A HN 0.573 nan 8.150 nan 0.000 0.445 21 A N -0.967 121.814 122.820 -0.065 0.000 2.066 21 A HA 0.166 4.486 4.320 0.001 0.000 0.218 21 A C 2.122 179.674 177.584 -0.053 0.000 1.157 21 A CA 1.455 53.461 52.037 -0.052 0.000 0.670 21 A CB -0.497 18.473 19.000 -0.050 0.000 0.804 21 A HN 0.836 nan 8.150 nan 0.000 0.453 22 V N -0.553 119.317 119.914 -0.074 0.000 2.992 22 V HA 0.267 4.388 4.120 0.001 0.000 0.250 22 V C 0.783 176.840 176.094 -0.061 0.000 1.090 22 V CA 0.166 62.423 62.300 -0.070 0.000 1.101 22 V CB -0.306 31.456 31.823 -0.102 0.000 0.743 22 V HN 0.418 nan 8.190 nan 0.000 0.468 23 L N 1.496 122.675 121.223 -0.073 0.000 2.439 23 L HA 0.228 4.569 4.340 0.001 0.000 0.269 23 L C 0.721 177.586 176.870 -0.008 0.000 1.179 23 L CA 0.362 55.174 54.840 -0.047 0.000 0.828 23 L CB 0.244 42.265 42.059 -0.063 0.000 1.106 23 L HN 0.228 nan 8.230 nan 0.000 0.467 24 N N 1.066 119.778 118.700 0.020 0.000 2.433 24 N HA 0.117 4.858 4.740 0.001 0.000 0.270 24 N C -1.182 174.351 175.510 0.039 0.000 1.354 24 N CA -0.273 52.792 53.050 0.024 0.000 0.889 24 N CB 0.549 39.049 38.487 0.022 0.000 1.285 24 N HN 0.725 nan 8.380 nan 0.000 0.503 25 E N -1.138 119.095 120.200 0.055 0.000 2.413 25 E HA 0.515 4.866 4.350 0.001 0.000 0.277 25 E C -2.938 173.705 176.600 0.072 0.000 0.958 25 E CA -1.944 54.493 56.400 0.063 0.000 0.779 25 E CB 1.349 31.096 29.700 0.078 0.000 1.278 25 E HN -0.089 nan 8.360 nan 0.000 0.456 26 P HA 0.187 nan 4.420 nan 0.000 0.276 26 P C -0.804 176.559 177.300 0.105 0.000 1.243 26 P CA -0.321 62.821 63.100 0.070 0.000 0.768 26 P CB 0.915 32.654 31.700 0.064 0.000 0.856 27 V N 4.011 123.981 119.914 0.094 0.000 2.808 27 V HA 0.166 4.287 4.120 0.001 0.000 0.308 27 V C 0.125 176.262 176.094 0.072 0.000 1.099 27 V CA -0.925 61.450 62.300 0.126 0.000 0.920 27 V CB 2.566 34.467 31.823 0.129 0.000 1.014 27 V HN 0.242 nan 8.190 nan 0.000 0.425 28 V N 5.846 125.804 119.914 0.074 0.000 2.470 28 V HA 0.340 4.461 4.120 0.001 0.000 0.276 28 V C 0.011 176.102 176.094 -0.005 0.000 1.040 28 V CA 0.155 62.459 62.300 0.007 0.000 1.008 28 V CB 0.889 32.667 31.823 -0.075 0.000 0.990 28 V HN 0.616 nan 8.190 nan 0.000 0.477 29 I N 5.766 126.323 120.570 -0.022 0.000 2.362 29 I HA 0.417 4.588 4.170 0.001 0.000 0.289 29 I C -0.415 175.684 176.117 -0.030 0.000 0.994 29 I CA -0.595 60.684 61.300 -0.035 0.000 1.158 29 I CB 1.793 39.761 38.000 -0.054 0.000 1.315 29 I HN 0.266 nan 8.210 nan 0.000 0.451 30 V N 5.435 125.336 119.914 -0.020 0.000 2.435 30 V HA 0.332 4.452 4.120 0.001 0.000 0.290 30 V C -0.231 175.859 176.094 -0.007 0.000 1.030 30 V CA -0.504 61.792 62.300 -0.006 0.000 0.881 30 V CB 1.697 33.533 31.823 0.021 0.000 0.983 30 V HN 0.793 nan 8.190 nan 0.000 0.445 31 C N 3.310 122.606 119.300 -0.006 0.000 2.303 31 C HA 0.424 4.885 4.460 0.001 0.000 0.326 31 C C 1.783 176.779 174.990 0.011 0.000 1.285 31 C CA -0.026 58.986 59.018 -0.010 0.000 1.675 31 C CB 1.089 28.819 27.740 -0.016 0.000 2.289 31 C HN 1.035 nan 8.230 nan 0.000 0.512 32 T N -0.895 113.669 114.554 0.018 0.000 3.067 32 T HA -0.021 4.330 4.350 0.001 0.000 0.257 32 T C 0.660 175.375 174.700 0.026 0.000 1.105 32 T CA 0.369 62.495 62.100 0.042 0.000 1.104 32 T CB -0.310 68.600 68.868 0.072 0.000 0.925 32 T HN 0.753 nan 8.240 nan 0.000 0.498 33 N N 2.242 120.947 118.700 0.009 0.000 2.696 33 N HA -0.138 4.603 4.740 0.001 0.000 0.256 33 N C 0.774 176.291 175.510 0.011 0.000 1.031 33 N CA 1.190 54.243 53.050 0.005 0.000 0.730 33 N CB -1.660 36.830 38.487 0.006 0.000 0.894 33 N HN 1.123 nan 8.380 nan 0.000 0.544 34 G N -0.957 107.849 108.800 0.010 0.000 2.499 34 G HA2 -0.277 3.684 3.960 0.001 0.000 0.232 34 G HA3 -0.277 3.684 3.960 0.001 0.000 0.232 34 G C 0.035 174.956 174.900 0.034 0.000 1.251 34 G CA 0.421 45.531 45.100 0.016 0.000 0.917 34 G HN 1.114 nan 8.290 nan 0.000 0.580 35 T N -0.334 114.243 114.554 0.038 0.000 2.868 35 T HA 0.626 4.977 4.350 0.001 0.000 0.292 35 T C 0.646 175.380 174.700 0.057 0.000 1.028 35 T CA 0.495 62.629 62.100 0.057 0.000 1.059 35 T CB 1.112 70.009 68.868 0.049 0.000 0.991 35 T HN 1.766 nan 8.240 nan 0.000 0.531 36 I N -1.469 119.145 120.570 0.073 0.000 2.969 36 I HA 0.667 4.838 4.170 0.001 0.000 0.307 36 I C 0.068 176.209 176.117 0.040 0.000 1.149 36 I CA -1.364 59.970 61.300 0.056 0.000 1.008 36 I CB 2.305 40.349 38.000 0.072 0.000 1.232 36 I HN 0.813 nan 8.210 nan 0.000 0.435 37 S N 1.281 116.993 115.700 0.019 0.000 2.593 37 S HA 0.140 4.611 4.470 0.001 0.000 0.269 37 S C 0.430 175.024 174.600 -0.009 0.000 1.334 37 S CA -0.175 58.028 58.200 0.006 0.000 1.015 37 S CB 0.996 64.194 63.200 -0.002 0.000 0.912 37 S HN 0.717 nan 8.310 nan 0.000 0.541 38 D N 1.746 122.136 120.400 -0.016 0.000 2.144 38 D HA -0.062 4.578 4.640 0.001 0.000 0.199 38 D C 2.200 178.466 176.300 -0.058 0.000 0.984 38 D CA 1.794 55.771 54.000 -0.038 0.000 0.834 38 D CB -0.875 39.908 40.800 -0.029 0.000 0.955 38 D HN 0.720 nan 8.370 nan 0.000 0.465 39 A N 0.945 123.739 122.820 -0.044 0.000 1.902 39 A HA -0.196 4.124 4.320 0.001 0.000 0.217 39 A C 2.195 179.743 177.584 -0.060 0.000 1.181 39 A CA 1.857 53.864 52.037 -0.050 0.000 0.623 39 A CB -0.446 18.533 19.000 -0.035 0.000 0.818 39 A HN 0.109 nan 8.150 nan 0.000 0.443 40 R N -0.511 119.962 120.500 -0.046 0.000 2.081 40 R HA -0.105 4.236 4.340 0.001 0.000 0.235 40 R C 1.863 178.118 176.300 -0.075 0.000 1.131 40 R CA 1.723 57.797 56.100 -0.044 0.000 0.960 40 R CB -0.765 29.525 30.300 -0.016 0.000 0.856 40 R HN 0.411 nan 8.270 nan 0.000 0.436 41 L N 0.794 121.957 121.223 -0.099 0.000 2.056 41 L HA -0.045 4.296 4.340 0.001 0.000 0.207 41 L C 2.065 178.773 176.870 -0.270 0.000 1.078 41 L CA 2.245 56.974 54.840 -0.185 0.000 0.749 41 L CB -0.819 41.106 42.059 -0.223 0.000 0.901 41 L HN 0.358 nan 8.230 nan 0.000 0.433 42 E N -0.263 119.809 120.200 -0.214 0.000 2.077 42 E HA -0.274 4.077 4.350 0.001 0.000 0.193 42 E C 2.172 178.644 176.600 -0.213 0.000 0.989 42 E CA 1.592 57.854 56.400 -0.230 0.000 0.800 42 E CB -0.252 29.358 29.700 -0.150 0.000 0.746 42 E HN 0.628 nan 8.360 nan 0.000 0.452 43 E N -0.387 119.724 120.200 -0.148 0.000 2.051 43 E HA -0.215 4.135 4.350 0.001 0.000 0.192 43 E C 2.058 178.579 176.600 -0.132 0.000 0.991 43 E CA 1.213 57.544 56.400 -0.114 0.000 0.799 43 E CB -0.180 29.476 29.700 -0.074 0.000 0.748 43 E HN 0.328 nan 8.360 nan 0.000 0.449 44 L N 0.919 122.055 121.223 -0.145 0.000 2.017 44 L HA -0.105 4.236 4.340 0.001 0.000 0.208 44 L C 2.297 179.033 176.870 -0.222 0.000 1.073 44 L CA 2.258 57.024 54.840 -0.123 0.000 0.745 44 L CB -0.788 41.238 42.059 -0.055 0.000 0.894 44 L HN 0.179 nan 8.230 nan 0.000 0.432 45 A N -0.879 121.636 122.820 -0.508 0.000 1.902 45 A HA -0.224 4.097 4.320 0.001 0.000 0.217 45 A C 1.995 179.359 177.584 -0.366 0.000 1.181 45 A CA 1.913 53.433 52.037 -0.861 0.000 0.623 45 A CB -0.832 17.343 19.000 -1.376 0.000 0.818 45 A HN 0.540 nan 8.150 nan 0.000 0.443 46 D N -0.710 119.542 120.400 -0.247 0.000 2.117 46 D HA -0.143 4.498 4.640 0.001 0.000 0.197 46 D C 1.868 178.134 176.300 -0.057 0.000 0.987 46 D CA 1.429 55.355 54.000 -0.125 0.000 0.829 46 D CB -0.383 40.355 40.800 -0.103 0.000 0.961 46 D HN 0.716 nan 8.370 nan 0.000 0.460 47 E N 0.028 120.193 120.200 -0.058 0.000 2.204 47 E HA -0.101 4.250 4.350 0.001 0.000 0.195 47 E C 1.470 178.091 176.600 0.035 0.000 0.990 47 E CA 0.515 56.907 56.400 -0.013 0.000 0.821 47 E CB 0.059 29.738 29.700 -0.036 0.000 0.750 47 E HN 0.249 nan 8.360 nan 0.000 0.477 48 L N 0.955 122.201 121.223 0.038 0.000 2.653 48 L HA 0.194 4.534 4.340 0.001 0.000 0.231 48 L C 0.539 177.575 176.870 0.276 0.000 1.153 48 L CA -0.290 54.635 54.840 0.142 0.000 0.933 48 L CB 0.052 42.203 42.059 0.154 0.000 1.175 48 L HN 0.064 nan 8.230 nan 0.000 0.473 49 E N 0.733 121.034 120.200 0.168 0.000 2.480 49 E HA 0.156 4.507 4.350 0.001 0.000 0.258 49 E C 1.187 177.883 176.600 0.159 0.000 0.984 49 E CA 0.950 57.431 56.400 0.135 0.000 0.930 49 E CB 0.386 30.122 29.700 0.060 0.000 0.936 49 E HN 0.339 nan 8.360 nan 0.000 0.466 50 G N 3.189 112.056 108.800 0.110 0.000 2.213 50 G HA2 -0.300 3.661 3.960 0.001 0.000 0.236 50 G HA3 -0.300 3.661 3.960 0.001 0.000 0.236 50 G C -0.352 174.524 174.900 -0.041 0.000 0.991 50 G CA 0.145 45.253 45.100 0.012 0.000 0.629 50 G HN 0.548 nan 8.290 nan 0.000 0.517 51 Y N 0.748 121.084 120.300 0.061 0.000 2.374 51 Y HA 0.559 5.109 4.550 0.001 0.000 0.322 51 Y C 0.360 176.294 175.900 0.056 0.000 1.275 51 Y CA -0.296 57.845 58.100 0.069 0.000 1.307 51 Y CB 1.115 39.632 38.460 0.095 0.000 1.282 51 Y HN 0.058 nan 8.280 nan 0.000 0.509 52 D N 1.488 122.022 120.400 0.224 0.000 2.380 52 D HA 0.323 4.963 4.640 0.001 0.000 0.230 52 D C -1.339 175.019 176.300 0.097 0.000 1.154 52 D CA -0.005 54.052 54.000 0.095 0.000 0.859 52 D CB 0.435 41.304 40.800 0.116 0.000 1.045 52 D HN 0.185 nan 8.370 nan 0.000 0.495 53 V N 4.757 124.608 119.914 -0.105 0.000 2.483 53 V HA 0.454 4.575 4.120 0.001 0.000 0.295 53 V C -0.601 175.271 176.094 -0.369 0.000 1.035 53 V CA -0.669 61.589 62.300 -0.071 0.000 0.896 53 V CB 1.144 32.949 31.823 -0.030 0.000 0.986 53 V HN 0.394 nan 8.190 nan 0.000 0.447 54 Y N 3.636 123.920 120.300 -0.026 0.000 2.477 54 Y HA 0.676 5.227 4.550 0.001 0.000 0.347 54 Y C -0.453 175.319 175.900 -0.214 0.000 0.981 54 Y CA -0.921 57.130 58.100 -0.082 0.000 1.033 54 Y CB 2.101 40.585 38.460 0.040 0.000 1.245 54 Y HN 0.510 nan 8.280 nan 0.000 0.455 55 L N 4.614 125.685 121.223 -0.255 0.000 2.298 55 L HA 0.576 4.917 4.340 0.001 0.000 0.284 55 L C -1.564 175.049 176.870 -0.428 0.000 1.013 55 L CA -0.711 53.835 54.840 -0.490 0.000 0.824 55 L CB 1.086 42.556 42.059 -0.981 0.000 1.221 55 L HN 0.623 nan 8.230 nan 0.000 0.418 56 L N 5.916 126.945 121.223 -0.323 0.000 2.435 56 L HA 0.780 5.121 4.340 0.001 0.000 0.253 56 L C -0.015 176.705 176.870 -0.249 0.000 1.087 56 L CA -0.040 54.631 54.840 -0.281 0.000 0.950 56 L CB 0.508 42.434 42.059 -0.222 0.000 1.304 56 L HN 0.747 nan 8.230 nan 0.000 0.453 57 A N 2.148 124.803 122.820 -0.276 0.000 2.246 57 A HA 0.616 4.936 4.320 0.001 0.000 0.291 57 A C -0.292 177.230 177.584 -0.103 0.000 1.103 57 A CA -0.579 51.342 52.037 -0.194 0.000 0.844 57 A CB 0.314 19.187 19.000 -0.211 0.000 1.136 57 A HN 0.596 nan 8.150 nan 0.000 0.500 58 D N -0.345 120.019 120.400 -0.060 0.000 2.348 58 D HA 0.459 5.100 4.640 0.001 0.000 0.249 58 D C 0.093 176.404 176.300 0.018 0.000 1.110 58 D CA 0.333 54.324 54.000 -0.014 0.000 0.967 58 D CB 1.241 42.033 40.800 -0.013 0.000 1.139 58 D HN 0.535 nan 8.370 nan 0.000 0.466 59 A N 1.393 124.238 122.820 0.041 0.000 3.168 59 A HA 0.342 4.663 4.320 0.001 0.000 0.260 59 A C -0.552 177.053 177.584 0.034 0.000 1.598 59 A CA -0.389 51.681 52.037 0.055 0.000 1.285 59 A CB -0.756 18.282 19.000 0.063 0.000 1.149 59 A HN 0.480 nan 8.150 nan 0.000 0.630 60 D N -2.182 118.235 120.400 0.028 0.000 2.636 60 D HA 0.190 4.830 4.640 0.001 0.000 0.275 60 D C 0.686 177.000 176.300 0.023 0.000 1.130 60 D CA -0.576 53.436 54.000 0.021 0.000 1.031 60 D CB 0.289 41.097 40.800 0.014 0.000 1.451 60 D HN 0.080 nan 8.370 nan 0.000 0.505 61 E N -0.312 119.901 120.200 0.020 0.000 2.077 61 E HA -0.214 4.137 4.350 0.001 0.000 0.193 61 E C 1.868 178.485 176.600 0.027 0.000 0.989 61 E CA 1.394 57.809 56.400 0.024 0.000 0.800 61 E CB -0.245 29.467 29.700 0.020 0.000 0.746 61 E HN 0.502 nan 8.360 nan 0.000 0.452 62 A N 0.688 123.521 122.820 0.022 0.000 1.933 62 A HA -0.103 4.218 4.320 0.001 0.000 0.218 62 A C 2.401 179.999 177.584 0.022 0.000 1.175 62 A CA 1.715 53.766 52.037 0.024 0.000 0.628 62 A CB -1.155 17.855 19.000 0.017 0.000 0.814 62 A HN 0.459 nan 8.150 nan 0.000 0.444 63 G N -0.494 108.313 108.800 0.012 0.000 2.418 63 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 63 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 63 G C 1.424 176.339 174.900 0.025 0.000 1.158 63 G CA 0.960 46.059 45.100 -0.002 0.000 0.771 63 G HN 0.661 nan 8.290 nan 0.000 0.545 64 E N 0.340 120.568 120.200 0.047 0.000 2.106 64 E HA -0.078 4.273 4.350 0.001 0.000 0.192 64 E C 2.518 179.163 176.600 0.075 0.000 0.984 64 E CA 0.812 57.253 56.400 0.068 0.000 0.806 64 E CB -0.057 29.679 29.700 0.059 0.000 0.750 64 E HN 0.374 nan 8.360 nan 0.000 0.458 65 K N 0.654 121.093 120.400 0.065 0.000 2.026 65 K HA -0.117 4.203 4.320 0.001 0.000 0.208 65 K C 2.244 178.911 176.600 0.111 0.000 1.048 65 K CA 0.886 57.220 56.287 0.078 0.000 0.929 65 K CB -0.151 32.387 32.500 0.063 0.000 0.713 65 K HN 0.081 nan 8.250 nan 0.000 0.439 66 L N 0.772 122.055 121.223 0.099 0.000 2.012 66 L HA -0.228 4.112 4.340 0.001 0.000 0.210 66 L C 2.587 179.566 176.870 0.182 0.000 1.073 66 L CA 1.414 56.340 54.840 0.143 0.000 0.748 66 L CB -0.313 41.751 42.059 0.010 0.000 0.891 66 L HN 0.176 nan 8.230 nan 0.000 0.431 67 R N -0.553 120.011 120.500 0.107 0.000 2.081 67 R HA -0.129 4.212 4.340 0.001 0.000 0.235 67 R C 2.421 178.898 176.300 0.295 0.000 1.131 67 R CA 1.169 57.403 56.100 0.224 0.000 0.960 67 R CB -0.270 30.171 30.300 0.235 0.000 0.856 67 R HN 0.372 nan 8.270 nan 0.000 0.436 68 R N 0.490 121.107 120.500 0.194 0.000 2.081 68 R HA -0.171 4.170 4.340 0.001 0.000 0.235 68 R C 2.412 178.822 176.300 0.184 0.000 1.131 68 R CA 1.411 57.605 56.100 0.157 0.000 0.960 68 R CB -0.271 30.092 30.300 0.106 0.000 0.856 68 R HN 0.342 nan 8.270 nan 0.000 0.436 69 Q N 0.019 119.947 119.800 0.214 0.000 2.084 69 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 69 Q C 1.690 177.837 176.000 0.245 0.000 0.978 69 Q CA 1.500 57.422 55.803 0.198 0.000 0.844 69 Q CB -0.003 28.853 28.738 0.197 0.000 0.898 69 Q HN 0.213 nan 8.270 nan 0.000 0.426 70 F N 0.606 120.639 119.950 0.139 0.000 2.186 70 F HA -0.071 4.456 4.527 0.001 0.000 0.299 70 F C 2.428 178.345 175.800 0.195 0.000 1.090 70 F CA 1.204 59.312 58.000 0.180 0.000 1.307 70 F CB -0.113 38.953 39.000 0.110 0.000 1.019 70 F HN 0.029 nan 8.300 nan 0.000 0.489 71 R N -0.367 120.347 120.500 0.357 0.000 2.120 71 R HA -0.166 4.175 4.340 0.001 0.000 0.234 71 R C 2.325 178.706 176.300 0.135 0.000 1.123 71 R CA 1.486 57.702 56.100 0.194 0.000 0.975 71 R CB -0.318 30.035 30.300 0.089 0.000 0.866 71 R HN 0.242 nan 8.270 nan 0.000 0.446 72 R N 0.521 121.096 120.500 0.125 0.000 2.062 72 R HA -0.012 4.329 4.340 0.001 0.000 0.226 72 R C 1.838 178.181 176.300 0.071 0.000 1.125 72 R CA 1.402 57.550 56.100 0.080 0.000 0.966 72 R CB 0.135 30.473 30.300 0.063 0.000 0.861 72 R HN 0.140 nan 8.270 nan 0.000 0.433 73 M N -1.306 118.336 119.600 0.069 0.000 2.514 73 M HA 0.193 4.674 4.480 0.001 0.000 0.258 73 M C -0.012 176.316 176.300 0.047 0.000 1.159 73 M CA 0.217 55.526 55.300 0.016 0.000 1.116 73 M CB 0.741 33.315 32.600 -0.044 0.000 1.333 73 M HN -0.003 nan 8.290 nan 0.000 0.487 74 F N 3.101 122.984 119.950 -0.112 0.000 2.564 74 F HA 0.442 4.969 4.527 0.001 0.000 0.329 74 F C -2.272 173.554 175.800 0.043 0.000 1.458 74 F CA -3.280 54.650 58.000 -0.117 0.000 1.117 74 F CB 0.447 39.216 39.000 -0.386 0.000 1.383 74 F HN -0.119 nan 8.300 nan 0.000 0.571 75 P HA -0.133 nan 4.420 nan 0.000 0.230 75 P C 1.078 178.442 177.300 0.106 0.000 1.158 75 P CA 1.074 64.271 63.100 0.162 0.000 0.769 75 P CB 0.059 31.828 31.700 0.114 0.000 0.807 76 E N 0.093 120.375 120.200 0.137 0.000 2.435 76 E HA 0.041 4.392 4.350 0.001 0.000 0.195 76 E C 0.638 177.145 176.600 -0.156 0.000 1.029 76 E CA -0.013 56.413 56.400 0.043 0.000 0.865 76 E CB -0.516 29.276 29.700 0.152 0.000 0.833 76 E HN 0.033 nan 8.360 nan 0.000 0.510 77 A N 2.029 124.605 122.820 -0.407 0.000 2.454 77 A HA 0.103 4.423 4.320 0.001 0.000 0.260 77 A C 0.010 177.491 177.584 -0.172 0.000 1.106 77 A CA -0.272 51.474 52.037 -0.485 0.000 0.780 77 A CB 0.118 18.691 19.000 -0.712 0.000 1.044 77 A HN 0.284 nan 8.150 nan 0.000 0.498 78 E N 2.428 122.492 120.200 -0.226 0.000 2.259 78 E HA 0.163 4.514 4.350 0.001 0.000 0.281 78 E C -0.673 175.930 176.600 0.006 0.000 1.027 78 E CA -0.381 55.980 56.400 -0.065 0.000 0.838 78 E CB 0.372 29.955 29.700 -0.194 0.000 1.066 78 E HN 0.798 nan 8.360 nan 0.000 0.401 79 H N 4.927 123.946 119.070 -0.086 0.000 2.562 79 H HA 0.268 4.824 4.556 0.001 0.000 0.314 79 H C -0.219 174.978 175.328 -0.218 0.000 1.079 79 H CA -0.394 55.525 56.048 -0.216 0.000 1.349 79 H CB 0.841 30.474 29.762 -0.215 0.000 1.432 79 H HN 0.350 nan 8.280 nan 0.000 0.479 80 L N 3.736 124.804 121.223 -0.259 0.000 2.330 80 L HA 0.417 4.758 4.340 0.001 0.000 0.271 80 L C -1.030 175.574 176.870 -0.443 0.000 1.013 80 L CA -0.948 53.788 54.840 -0.174 0.000 0.816 80 L CB 1.385 43.404 42.059 -0.065 0.000 1.287 80 L HN 0.543 nan 8.230 nan 0.000 0.435 81 Y N 1.402 121.718 120.300 0.027 0.000 2.442 81 Y HA 0.510 5.061 4.550 0.001 0.000 0.344 81 Y C 0.230 176.148 175.900 0.029 0.000 0.976 81 Y CA -0.934 57.184 58.100 0.030 0.000 1.040 81 Y CB 1.865 40.357 38.460 0.054 0.000 1.228 81 Y HN 0.394 nan 8.280 nan 0.000 0.451 82 I N -1.286 119.399 120.570 0.193 0.000 2.970 82 I HA 0.391 4.562 4.170 0.001 0.000 0.310 82 I C 0.247 176.580 176.117 0.360 0.000 1.010 82 I CA -0.798 60.673 61.300 0.284 0.000 1.228 82 I CB 0.769 38.920 38.000 0.253 0.000 1.433 82 I HN 0.467 nan 8.210 nan 0.000 0.573 83 D N 2.562 123.263 120.400 0.502 0.000 2.472 83 D HA -0.057 4.584 4.640 0.001 0.000 0.248 83 D C 1.302 177.633 176.300 0.051 0.000 1.174 83 D CA 0.033 54.114 54.000 0.136 0.000 0.883 83 D CB 0.901 41.621 40.800 -0.133 0.000 1.149 83 D HN 0.740 nan 8.370 nan 0.000 0.488 84 R N 3.553 124.060 120.500 0.011 0.000 2.241 84 R HA -0.072 4.268 4.340 0.001 0.000 0.224 84 R C 1.652 177.910 176.300 -0.070 0.000 1.101 84 R CA 1.154 57.257 56.100 0.005 0.000 0.995 84 R CB -0.285 30.017 30.300 0.003 0.000 0.870 84 R HN 0.300 nan 8.270 nan 0.000 0.463 85 A N 0.899 123.597 122.820 -0.204 0.000 2.019 85 A HA -0.138 4.183 4.320 0.001 0.000 0.219 85 A C 1.166 178.588 177.584 -0.271 0.000 1.164 85 A CA 0.889 52.752 52.037 -0.290 0.000 0.644 85 A CB -0.569 18.163 19.000 -0.446 0.000 0.805 85 A HN 0.481 nan 8.150 nan 0.000 0.449 86 Y N -1.963 118.305 120.300 -0.053 0.000 2.544 86 Y HA 0.164 4.714 4.550 0.001 0.000 0.286 86 Y C 1.671 177.551 175.900 -0.032 0.000 1.141 86 Y CA 0.470 58.537 58.100 -0.056 0.000 1.299 86 Y CB -0.099 38.311 38.460 -0.082 0.000 1.030 86 Y HN 0.495 nan 8.280 nan 0.000 0.543 87 R N -0.059 120.497 120.500 0.093 0.000 1.238 87 R HA -0.271 4.069 4.340 0.001 0.000 0.031 87 R C -0.518 175.814 176.300 0.055 0.000 0.958 87 R CA 1.940 58.074 56.100 0.056 0.000 1.983 87 R CB -1.306 29.015 30.300 0.036 0.000 0.178 87 R HN 0.403 nan 8.270 nan 0.000 0.730 88 E N -0.124 120.108 120.200 0.052 0.000 2.227 88 E HA 0.284 4.635 4.350 0.001 0.000 0.268 88 E C 0.759 177.365 176.600 0.011 0.000 0.907 88 E CA 0.030 56.441 56.400 0.019 0.000 0.786 88 E CB 2.159 31.860 29.700 0.001 0.000 1.191 88 E HN 0.108 nan 8.360 nan 0.000 0.411 89 V N 1.888 121.790 119.914 -0.020 0.000 2.324 89 V HA -0.323 3.798 4.120 0.001 0.000 0.250 89 V C 2.037 178.082 176.094 -0.081 0.000 1.060 89 V CA 2.614 64.881 62.300 -0.055 0.000 1.042 89 V CB -0.638 31.134 31.823 -0.085 0.000 0.650 89 V HN 0.868 nan 8.190 nan 0.000 0.450 90 A N -0.441 122.339 122.820 -0.066 0.000 2.019 90 A HA -0.022 4.299 4.320 0.001 0.000 0.219 90 A C 2.224 179.760 177.584 -0.080 0.000 1.164 90 A CA 1.865 53.859 52.037 -0.072 0.000 0.644 90 A CB -0.468 18.501 19.000 -0.052 0.000 0.805 90 A HN 0.616 nan 8.150 nan 0.000 0.449 91 A N -1.002 121.779 122.820 -0.065 0.000 2.195 91 A HA 0.627 4.947 4.320 0.001 0.000 0.210 91 A C 1.282 178.764 177.584 -0.170 0.000 1.165 91 A CA 0.672 52.669 52.037 -0.066 0.000 0.806 91 A CB -0.540 18.463 19.000 0.004 0.000 0.847 91 A HN 0.866 nan 8.150 nan 0.000 0.482 92 A N 0.971 123.646 122.820 -0.241 0.000 2.371 92 A HA 0.576 4.896 4.320 0.001 0.000 0.257 92 A C -2.556 174.659 177.584 -0.614 0.000 1.089 92 A CA -1.408 50.284 52.037 -0.575 0.000 0.794 92 A CB -0.235 18.585 19.000 -0.300 0.000 1.029 92 A HN 0.188 nan 8.150 nan 0.000 0.488 93 P HA 0.061 nan 4.420 nan 0.000 0.267 93 P C 0.919 177.813 177.300 -0.676 0.000 1.200 93 P CA -0.146 62.488 63.100 -0.776 0.000 0.772 93 P CB 0.478 31.459 31.700 -1.198 0.000 0.855 94 I N 2.931 123.267 120.570 -0.390 0.000 2.361 94 I HA -0.170 4.001 4.170 0.001 0.000 0.251 94 I C 1.596 177.605 176.117 -0.179 0.000 1.133 94 I CA 1.088 62.251 61.300 -0.228 0.000 1.413 94 I CB -0.272 37.673 38.000 -0.092 0.000 1.073 94 I HN 0.488 nan 8.210 nan 0.000 0.424 95 W N -0.264 121.018 121.300 -0.031 0.000 2.519 95 W HA -0.191 4.470 4.660 0.000 0.000 0.266 95 W C 1.976 178.511 176.519 0.026 0.000 1.253 95 W CA 0.727 58.068 57.345 -0.006 0.000 1.274 95 W CB -1.321 28.143 29.460 0.007 0.000 1.114 95 W HN 0.293 nan 8.180 nan 0.000 0.596 96 H N 1.329 119.898 119.070 -0.835 0.000 2.363 96 H HA -0.020 4.537 4.556 0.001 0.000 0.301 96 H C 2.273 177.449 175.328 -0.253 0.000 1.074 96 H CA 2.385 58.070 56.048 -0.604 0.000 1.354 96 H CB -0.598 28.558 29.762 -1.010 0.000 1.397 96 H HN 0.034 nan 8.280 nan 0.000 0.516 97 L N -0.174 120.796 121.223 -0.421 0.000 2.083 97 L HA -0.152 4.189 4.340 0.001 0.000 0.209 97 L C 2.773 179.500 176.870 -0.239 0.000 1.083 97 L CA 1.039 55.666 54.840 -0.356 0.000 0.752 97 L CB -0.730 41.170 42.059 -0.265 0.000 0.899 97 L HN 0.443 nan 8.230 nan 0.000 0.433 98 A N -0.732 122.009 122.820 -0.132 0.000 1.902 98 A HA -0.228 4.093 4.320 0.001 0.000 0.217 98 A C 2.253 179.822 177.584 -0.024 0.000 1.181 98 A CA 1.335 53.342 52.037 -0.050 0.000 0.623 98 A CB -0.373 18.644 19.000 0.029 0.000 0.818 98 A HN 0.401 nan 8.150 nan 0.000 0.443 99 Q N -0.306 119.497 119.800 0.005 0.000 2.050 99 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 99 Q C 2.361 178.344 176.000 -0.029 0.000 0.980 99 Q CA 1.663 57.489 55.803 0.038 0.000 0.840 99 Q CB -0.767 28.056 28.738 0.143 0.000 0.898 99 Q HN 0.497 nan 8.270 nan 0.000 0.424 100 V N 1.404 121.227 119.914 -0.152 0.000 2.332 100 V HA -0.257 3.864 4.120 0.001 0.000 0.248 100 V C 2.437 178.490 176.094 -0.067 0.000 1.055 100 V CA 1.526 63.746 62.300 -0.133 0.000 1.038 100 V CB -0.603 31.068 31.823 -0.254 0.000 0.651 100 V HN 0.265 nan 8.190 nan 0.000 0.450 101 L N -1.039 120.122 121.223 -0.103 0.000 2.109 101 L HA -0.121 4.219 4.340 0.001 0.000 0.207 101 L C 2.383 179.316 176.870 0.105 0.000 1.086 101 L CA 1.208 56.013 54.840 -0.059 0.000 0.760 101 L CB -0.489 41.441 42.059 -0.215 0.000 0.910 101 L HN 0.286 nan 8.230 nan 0.000 0.437 102 L N -0.484 120.773 121.223 0.056 0.000 2.083 102 L HA -0.202 4.139 4.340 0.001 0.000 0.209 102 L C 2.791 179.702 176.870 0.068 0.000 1.083 102 L CA 1.260 56.142 54.840 0.070 0.000 0.752 102 L CB -0.442 41.649 42.059 0.053 0.000 0.899 102 L HN 0.204 nan 8.230 nan 0.000 0.433 103 R N -0.248 120.291 120.500 0.064 0.000 2.193 103 R HA -0.072 4.269 4.340 0.001 0.000 0.229 103 R C 1.848 178.197 176.300 0.082 0.000 1.110 103 R CA 1.080 57.221 56.100 0.069 0.000 0.988 103 R CB -0.235 30.107 30.300 0.071 0.000 0.871 103 R HN 0.305 nan 8.270 nan 0.000 0.458 104 A N 0.681 123.565 122.820 0.108 0.000 2.337 104 A HA 0.101 4.422 4.320 0.001 0.000 0.227 104 A C 0.017 177.596 177.584 -0.009 0.000 1.259 104 A CA -0.247 51.859 52.037 0.116 0.000 0.870 104 A CB 0.271 19.379 19.000 0.181 0.000 0.927 104 A HN 0.152 nan 8.150 nan 0.000 0.497 105 R N -2.275 118.228 120.500 0.005 0.000 3.774 105 R HA -0.163 4.177 4.340 0.001 0.000 0.320 105 R C -0.942 175.248 176.300 -0.184 0.000 1.175 105 R CA 0.618 56.674 56.100 -0.074 0.000 0.849 105 R CB -3.423 26.825 30.300 -0.086 0.000 1.365 105 R HN 0.486 nan 8.270 nan 0.000 0.502 106 F N 1.256 121.149 119.950 -0.095 0.000 2.382 106 F HA 0.252 4.779 4.527 0.001 0.000 0.331 106 F C 1.385 177.152 175.800 -0.056 0.000 1.121 106 F CA -0.211 57.731 58.000 -0.096 0.000 1.183 106 F CB 0.549 39.460 39.000 -0.147 0.000 1.207 106 F HN -0.181 nan 8.300 nan 0.000 0.555 107 D N 1.557 122.048 120.400 0.151 0.000 2.264 107 D HA 0.392 5.033 4.640 0.001 0.000 0.250 107 D C -0.439 175.910 176.300 0.081 0.000 1.113 107 D CA 0.081 54.133 54.000 0.087 0.000 0.871 107 D CB 1.532 42.366 40.800 0.057 0.000 1.167 107 D HN 0.292 nan 8.370 nan 0.000 0.447 108 V N -0.080 119.863 119.914 0.049 0.000 2.960 108 V HA 0.590 4.710 4.120 0.001 0.000 0.315 108 V C 0.118 176.222 176.094 0.018 0.000 1.087 108 V CA -1.230 61.084 62.300 0.023 0.000 0.982 108 V CB 1.882 33.712 31.823 0.012 0.000 1.039 108 V HN 0.329 nan 8.190 nan 0.000 0.437 109 R N 1.689 122.194 120.500 0.008 0.000 2.590 109 R HA 0.294 4.634 4.340 0.001 0.000 0.274 109 R C 1.140 177.450 176.300 0.017 0.000 1.061 109 R CA -0.449 55.658 56.100 0.010 0.000 1.081 109 R CB 0.538 30.840 30.300 0.003 0.000 0.984 109 R HN 0.689 nan 8.270 nan 0.000 0.448 110 I N 2.974 123.554 120.570 0.017 0.000 2.264 110 I HA -0.298 3.873 4.170 0.001 0.000 0.248 110 I C 2.314 178.445 176.117 0.023 0.000 1.111 110 I CA 1.685 62.996 61.300 0.019 0.000 1.382 110 I CB -0.990 37.019 38.000 0.015 0.000 1.060 110 I HN 0.750 nan 8.210 nan 0.000 0.418 111 E N 1.119 121.331 120.200 0.021 0.000 2.265 111 E HA -0.198 4.153 4.350 0.001 0.000 0.196 111 E C 1.873 178.497 176.600 0.040 0.000 0.996 111 E CA 1.591 58.005 56.400 0.024 0.000 0.832 111 E CB -0.337 29.374 29.700 0.018 0.000 0.756 111 E HN 0.516 nan 8.360 nan 0.000 0.491 112 S N 0.201 115.926 115.700 0.042 0.000 2.558 112 S HA 0.099 4.570 4.470 0.001 0.000 0.217 112 S C 1.837 176.502 174.600 0.108 0.000 0.975 112 S CA -0.150 58.090 58.200 0.066 0.000 0.912 112 S CB -0.211 63.009 63.200 0.033 0.000 0.776 112 S HN 0.275 nan 8.310 nan 0.000 0.526 113 L N 0.437 121.707 121.223 0.078 0.000 2.095 113 L HA 0.255 4.595 4.340 0.001 0.000 0.204 113 L C 1.666 178.580 176.870 0.074 0.000 1.080 113 L CA 0.523 55.410 54.840 0.079 0.000 0.759 113 L CB -0.343 41.744 42.059 0.045 0.000 0.914 113 L HN 0.414 nan 8.230 nan 0.000 0.439 114 M N 0.948 120.574 119.600 0.043 0.000 2.248 114 M HA 0.066 4.547 4.480 0.001 0.000 0.345 114 M C 0.100 176.354 176.300 -0.077 0.000 1.243 114 M CA 0.346 55.636 55.300 -0.017 0.000 1.090 114 M CB 0.494 33.084 32.600 -0.017 0.000 1.683 114 M HN 0.070 nan 8.290 nan 0.000 0.450 115 R N 2.917 123.255 120.500 -0.269 0.000 2.490 115 R HA 0.343 4.684 4.340 0.001 0.000 0.278 115 R C 0.264 176.192 176.300 -0.620 0.000 1.069 115 R CA -0.107 55.539 56.100 -0.757 0.000 1.080 115 R CB 0.829 30.670 30.300 -0.766 0.000 1.030 115 R HN 0.941 nan 8.270 nan 0.000 0.491 116 G N 0.607 108.907 108.800 -0.833 0.000 2.527 116 G HA2 0.338 4.298 3.960 0.001 0.000 0.248 116 G HA3 0.338 4.298 3.960 0.001 0.000 0.248 116 G C 0.109 174.875 174.900 -0.223 0.000 1.231 116 G CA -0.516 44.438 45.100 -0.243 0.000 0.838 116 G HN 0.698 nan 8.290 nan 0.000 0.570 117 R N -0.383 120.060 120.500 -0.095 0.000 2.637 117 R HA 0.756 5.097 4.340 0.001 0.000 0.269 117 R C 1.153 177.438 176.300 -0.024 0.000 1.089 117 R CA 0.781 56.839 56.100 -0.071 0.000 1.177 117 R CB -0.367 29.908 30.300 -0.042 0.000 1.091 117 R HN 2.772 nan 8.270 nan 0.000 0.540 118 G N 0.000 108.788 108.800 -0.020 0.000 5.446 118 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 118 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 118 G CA 0.000 45.107 45.100 0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925