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 3gac_1_D DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.277 177.300 -0.038 0.000 1.155 2 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 2 P CB 0.000 31.645 31.700 -0.091 0.000 0.726 3 C N 0.397 119.687 119.300 -0.017 0.000 2.369 3 C HA 0.661 5.115 4.460 -0.009 0.000 0.322 3 C C 0.088 175.067 174.990 -0.019 0.000 1.258 3 C CA -0.636 58.403 59.018 0.035 0.000 1.487 3 C CB 0.850 28.659 27.740 0.114 0.000 2.165 3 C HN 0.801 nan 8.230 nan 0.000 0.483 4 C N 4.176 123.458 119.300 -0.030 0.000 2.294 4 C HA 0.486 4.941 4.460 -0.009 0.000 0.319 4 C C -0.079 174.861 174.990 -0.083 0.000 1.164 4 C CA -0.231 58.737 59.018 -0.084 0.000 1.497 4 C CB -0.926 26.762 27.740 -0.087 0.000 2.061 4 C HN 0.956 nan 8.230 nan 0.000 0.438 5 E N 4.073 124.202 120.200 -0.118 0.000 2.081 5 E HA 0.368 4.713 4.350 -0.009 0.000 0.281 5 E C -0.730 175.762 176.600 -0.180 0.000 0.986 5 E CA -0.319 56.021 56.400 -0.100 0.000 0.796 5 E CB 1.342 31.008 29.700 -0.056 0.000 1.085 5 E HN 0.599 nan 8.360 nan 0.000 0.398 6 L N 5.164 126.292 121.223 -0.157 0.000 2.282 6 L HA 0.471 4.805 4.340 -0.009 0.000 0.288 6 L C -1.259 175.494 176.870 -0.195 0.000 1.033 6 L CA -0.183 54.518 54.840 -0.232 0.000 0.807 6 L CB 0.633 42.526 42.059 -0.276 0.000 1.209 6 L HN 0.478 nan 8.230 nan 0.000 0.423 7 I N 4.768 125.251 120.570 -0.145 0.000 2.418 7 I HA 0.526 4.691 4.170 -0.009 0.000 0.287 7 I C -0.196 175.871 176.117 -0.083 0.000 1.008 7 I CA -0.282 60.991 61.300 -0.046 0.000 1.104 7 I CB 1.957 40.035 38.000 0.130 0.000 1.264 7 I HN 0.651 nan 8.210 nan 0.000 0.438 8 T N 2.872 117.368 114.554 -0.097 0.000 2.932 8 T HA 0.251 4.596 4.350 -0.009 0.000 0.318 8 T C -0.081 174.656 174.700 0.062 0.000 1.265 8 T CA -0.738 61.328 62.100 -0.058 0.000 1.036 8 T CB 1.128 69.880 68.868 -0.193 0.000 1.209 8 T HN 0.690 nan 8.240 nan 0.000 0.484 9 N N 2.943 121.711 118.700 0.113 0.000 2.314 9 N HA 0.200 4.935 4.740 -0.009 0.000 0.200 9 N C -0.041 175.674 175.510 0.342 0.000 1.135 9 N CA -0.091 53.040 53.050 0.136 0.000 0.835 9 N CB -0.358 38.187 38.487 0.096 0.000 0.989 9 N HN 0.555 nan 8.380 nan 0.000 0.478 10 I N 0.433 121.203 120.570 0.334 0.000 2.315 10 I HA 0.117 4.282 4.170 -0.009 0.000 0.291 10 I C 0.186 176.502 176.117 0.332 0.000 1.006 10 I CA -0.699 60.782 61.300 0.300 0.000 1.265 10 I CB 1.307 39.424 38.000 0.195 0.000 1.387 10 I HN 0.004 nan 8.210 nan 0.000 0.475 11 S N 8.209 123.970 115.700 0.101 0.000 2.452 11 S HA 0.650 5.114 4.470 -0.009 0.000 0.284 11 S C -0.411 174.114 174.600 -0.126 0.000 1.171 11 S CA -0.585 57.449 58.200 -0.277 0.000 1.064 11 S CB 0.024 62.955 63.200 -0.448 0.000 0.967 11 S HN 0.487 nan 8.310 nan 0.000 0.484 12 I N 2.050 122.519 120.570 -0.168 0.000 2.828 12 I HA 0.696 4.861 4.170 -0.009 0.000 0.302 12 I C -2.832 173.144 176.117 -0.234 0.000 1.101 12 I CA -3.041 58.164 61.300 -0.158 0.000 1.031 12 I CB 1.545 39.487 38.000 -0.096 0.000 1.231 12 I HN 0.325 nan 8.210 nan 0.000 0.427 13 P HA 0.146 nan 4.420 nan 0.000 0.270 13 P C -0.211 176.979 177.300 -0.184 0.000 1.223 13 P CA -0.055 62.953 63.100 -0.152 0.000 0.785 13 P CB 0.539 32.181 31.700 -0.097 0.000 0.923 14 D N 0.843 121.150 120.400 -0.155 0.000 2.133 14 D HA -0.196 4.439 4.640 -0.009 0.000 0.195 14 D C 1.412 177.638 176.300 -0.123 0.000 0.997 14 D CA 1.551 55.462 54.000 -0.149 0.000 0.840 14 D CB -0.466 40.278 40.800 -0.093 0.000 0.947 14 D HN 0.578 nan 8.370 nan 0.000 0.452 15 D N 1.100 121.449 120.400 -0.087 0.000 2.117 15 D HA -0.186 4.449 4.640 -0.009 0.000 0.197 15 D C 1.582 177.849 176.300 -0.055 0.000 0.987 15 D CA 1.012 54.977 54.000 -0.058 0.000 0.829 15 D CB -0.380 40.397 40.800 -0.039 0.000 0.961 15 D HN 0.190 nan 8.370 nan 0.000 0.460 16 K N 0.617 120.975 120.400 -0.071 0.000 2.103 16 K HA 0.081 4.396 4.320 -0.009 0.000 0.204 16 K C 2.430 178.985 176.600 -0.076 0.000 1.052 16 K CA 0.977 57.240 56.287 -0.040 0.000 0.945 16 K CB -0.121 32.357 32.500 -0.035 0.000 0.722 16 K HN 0.162 nan 8.250 nan 0.000 0.443 17 A N 1.813 124.496 122.820 -0.228 0.000 1.865 17 A HA -0.241 4.074 4.320 -0.009 0.000 0.217 17 A C 2.074 179.584 177.584 -0.124 0.000 1.191 17 A CA 1.452 53.256 52.037 -0.388 0.000 0.623 17 A CB -0.506 18.024 19.000 -0.782 0.000 0.826 17 A HN 0.290 nan 8.150 nan 0.000 0.444 18 Q N -1.015 118.727 119.800 -0.095 0.000 2.224 18 Q HA -0.190 4.145 4.340 -0.009 0.000 0.203 18 Q C 2.008 177.994 176.000 -0.024 0.000 0.970 18 Q CA 1.346 57.127 55.803 -0.036 0.000 0.865 18 Q CB -0.273 28.445 28.738 -0.032 0.000 0.922 18 Q HN 0.778 nan 8.270 nan 0.000 0.445 19 N N 1.001 119.691 118.700 -0.017 0.000 2.084 19 N HA -0.160 4.575 4.740 -0.009 0.000 0.190 19 N C 1.651 177.115 175.510 -0.077 0.000 1.030 19 N CA 1.655 54.706 53.050 0.002 0.000 0.849 19 N CB -0.182 38.347 38.487 0.070 0.000 1.012 19 N HN 0.199 nan 8.380 nan 0.000 0.423 20 A N 0.710 123.460 122.820 -0.116 0.000 1.908 20 A HA -0.083 4.231 4.320 -0.009 0.000 0.218 20 A C 2.361 179.838 177.584 -0.179 0.000 1.181 20 A CA 1.280 53.124 52.037 -0.322 0.000 0.627 20 A CB -0.929 18.007 19.000 -0.107 0.000 0.818 20 A HN 0.395 nan 8.150 nan 0.000 0.445 21 L N -0.827 120.367 121.223 -0.049 0.000 2.046 21 L HA -0.167 4.167 4.340 -0.009 0.000 0.208 21 L C 2.906 179.749 176.870 -0.045 0.000 1.077 21 L CA 1.506 56.331 54.840 -0.024 0.000 0.747 21 L CB -0.583 41.491 42.059 0.024 0.000 0.896 21 L HN 0.505 nan 8.230 nan 0.000 0.432 22 S N -0.447 115.226 115.700 -0.045 0.000 2.370 22 S HA -0.196 4.268 4.470 -0.009 0.000 0.226 22 S C 1.934 176.506 174.600 -0.047 0.000 1.033 22 S CA 1.349 59.528 58.200 -0.035 0.000 1.011 22 S CB -0.098 63.089 63.200 -0.022 0.000 0.852 22 S HN 0.374 nan 8.310 nan 0.000 0.457 23 E N 0.709 120.858 120.200 -0.084 0.000 2.106 23 E HA -0.055 4.289 4.350 -0.009 0.000 0.192 23 E C 2.100 178.658 176.600 -0.070 0.000 0.984 23 E CA 0.966 57.318 56.400 -0.080 0.000 0.806 23 E CB -0.379 29.237 29.700 -0.139 0.000 0.750 23 E HN 0.600 nan 8.360 nan 0.000 0.458 24 I N 1.178 121.695 120.570 -0.089 0.000 2.179 24 I HA -0.269 3.895 4.170 -0.009 0.000 0.242 24 I C 2.274 178.366 176.117 -0.043 0.000 1.088 24 I CA 1.197 62.457 61.300 -0.067 0.000 1.357 24 I CB -0.255 37.698 38.000 -0.078 0.000 1.051 24 I HN 0.069 nan 8.210 nan 0.000 0.409 25 E N 0.824 121.002 120.200 -0.037 0.000 2.070 25 E HA -0.263 4.082 4.350 -0.009 0.000 0.197 25 E C 1.748 178.336 176.600 -0.021 0.000 1.004 25 E CA 1.699 58.084 56.400 -0.024 0.000 0.805 25 E CB -0.132 29.557 29.700 -0.019 0.000 0.744 25 E HN 0.458 nan 8.360 nan 0.000 0.451 26 D N 0.338 120.726 120.400 -0.021 0.000 2.104 26 D HA -0.168 4.467 4.640 -0.009 0.000 0.194 26 D C 1.861 178.154 176.300 -0.013 0.000 0.994 26 D CA 1.462 55.453 54.000 -0.015 0.000 0.830 26 D CB -0.390 40.403 40.800 -0.012 0.000 0.959 26 D HN 0.212 nan 8.370 nan 0.000 0.452 27 A N 0.597 123.408 122.820 -0.014 0.000 1.877 27 A HA -0.152 4.163 4.320 -0.009 0.000 0.216 27 A C 2.380 179.961 177.584 -0.006 0.000 1.186 27 A CA 1.069 53.101 52.037 -0.008 0.000 0.620 27 A CB -0.796 18.199 19.000 -0.008 0.000 0.822 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 I N -0.716 119.849 120.570 -0.009 0.000 2.163 28 I HA -0.252 3.913 4.170 -0.009 0.000 0.243 28 I C 2.855 178.966 176.117 -0.010 0.000 1.085 28 I CA 1.616 62.912 61.300 -0.006 0.000 1.347 28 I CB -0.396 37.596 38.000 -0.013 0.000 1.044 28 I HN 0.421 nan 8.210 nan 0.000 0.408 29 S N 1.074 116.767 115.700 -0.012 0.000 2.359 29 S HA -0.212 4.253 4.470 -0.009 0.000 0.224 29 S C 1.853 176.446 174.600 -0.012 0.000 1.035 29 S CA 2.045 60.239 58.200 -0.011 0.000 1.018 29 S CB -0.330 62.862 63.200 -0.013 0.000 0.876 29 S HN 0.405 nan 8.310 nan 0.000 0.448 30 N N 1.056 119.749 118.700 -0.011 0.000 2.039 30 N HA -0.057 4.677 4.740 -0.009 0.000 0.193 30 N C 1.854 177.356 175.510 -0.014 0.000 1.044 30 N CA 1.636 54.680 53.050 -0.011 0.000 0.847 30 N CB -1.104 37.378 38.487 -0.008 0.000 1.030 30 N HN 0.303 nan 8.380 nan 0.000 0.422 31 V N 1.487 121.393 119.914 -0.013 0.000 2.307 31 V HA -0.112 4.003 4.120 -0.009 0.000 0.245 31 V C 2.206 178.284 176.094 -0.026 0.000 1.045 31 V CA 1.238 63.527 62.300 -0.018 0.000 1.024 31 V CB -0.518 31.298 31.823 -0.013 0.000 0.651 31 V HN 0.246 nan 8.190 nan 0.000 0.449 32 L N 0.250 121.458 121.223 -0.025 0.000 2.492 32 L HA 0.238 4.572 4.340 -0.009 0.000 0.223 32 L C 1.689 178.536 176.870 -0.038 0.000 1.132 32 L CA 0.836 55.654 54.840 -0.037 0.000 0.850 32 L CB -0.756 41.279 42.059 -0.041 0.000 0.966 32 L HN 0.596 nan 8.230 nan 0.000 0.454 33 G N 1.487 110.271 108.800 -0.027 0.000 2.246 33 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.273 33 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.273 33 G C -0.004 174.888 174.900 -0.013 0.000 1.055 33 G CA 0.245 45.333 45.100 -0.021 0.000 0.851 33 G HN 0.385 nan 8.290 nan 0.000 0.500 34 K N 0.305 120.701 120.400 -0.006 0.000 2.270 34 K HA 0.535 4.850 4.320 -0.009 0.000 0.255 34 K C -2.522 174.102 176.600 0.040 0.000 0.936 34 K CA -2.254 54.049 56.287 0.028 0.000 0.809 34 K CB 2.281 34.784 32.500 0.005 0.000 1.131 34 K HN -0.025 nan 8.250 nan 0.000 0.427 35 P HA -0.035 nan 4.420 nan 0.000 0.269 35 P C 0.807 178.073 177.300 -0.055 0.000 1.209 35 P CA -0.303 62.780 63.100 -0.029 0.000 0.776 35 P CB 0.634 32.262 31.700 -0.120 0.000 0.876 36 V N 2.371 122.245 119.914 -0.066 0.000 2.453 36 V HA -0.324 3.791 4.120 -0.009 0.000 0.252 36 V C 2.345 178.380 176.094 -0.099 0.000 1.068 36 V CA 2.587 64.852 62.300 -0.058 0.000 1.070 36 V CB -1.615 30.180 31.823 -0.046 0.000 0.664 36 V HN 0.709 nan 8.190 nan 0.000 0.461 37 A N -1.262 121.431 122.820 -0.211 0.000 2.084 37 A HA -0.230 4.084 4.320 -0.009 0.000 0.221 37 A C 1.834 179.202 177.584 -0.359 0.000 1.161 37 A CA 1.941 53.777 52.037 -0.335 0.000 0.653 37 A CB -0.584 18.095 19.000 -0.534 0.000 0.802 37 A HN 0.648 nan 8.150 nan 0.000 0.457 38 Y N -1.123 119.131 120.300 -0.076 0.000 2.458 38 Y HA 0.409 4.953 4.550 -0.009 0.000 0.256 38 Y C 0.356 176.216 175.900 -0.066 0.000 1.159 38 Y CA -1.080 56.957 58.100 -0.105 0.000 1.261 38 Y CB -0.054 38.307 38.460 -0.166 0.000 1.119 38 Y HN 0.111 nan 8.280 nan 0.000 0.524 39 I N 1.681 122.292 120.570 0.068 0.000 2.315 39 I HA 0.175 4.340 4.170 -0.009 0.000 0.291 39 I C 0.038 176.189 176.117 0.056 0.000 1.006 39 I CA -0.452 60.874 61.300 0.043 0.000 1.265 39 I CB 0.956 38.964 38.000 0.013 0.000 1.387 39 I HN -0.004 nan 8.210 nan 0.000 0.475 40 M N 7.026 126.669 119.600 0.071 0.000 2.318 40 M HA 0.523 4.997 4.480 -0.009 0.000 0.347 40 M C -0.588 175.738 176.300 0.043 0.000 1.175 40 M CA 0.072 55.418 55.300 0.077 0.000 1.075 40 M CB 1.524 34.197 32.600 0.122 0.000 1.614 40 M HN 0.692 nan 8.290 nan 0.000 0.456 41 S N 3.769 119.493 115.700 0.039 0.000 2.588 41 S HA 0.772 5.237 4.470 -0.009 0.000 0.275 41 S C -1.358 173.266 174.600 0.039 0.000 1.130 41 S CA -0.892 57.321 58.200 0.022 0.000 0.855 41 S CB 2.158 65.362 63.200 0.006 0.000 1.116 41 S HN 0.824 nan 8.310 nan 0.000 0.472 42 N N -0.317 118.405 118.700 0.036 0.000 2.331 42 N HA 0.397 5.132 4.740 -0.009 0.000 0.280 42 N C -2.409 173.157 175.510 0.093 0.000 1.155 42 N CA -0.500 52.593 53.050 0.071 0.000 0.822 42 N CB 1.762 40.286 38.487 0.062 0.000 1.619 42 N HN 0.793 nan 8.380 nan 0.000 0.476 43 Y N 1.686 121.993 120.300 0.011 0.000 2.478 43 Y HA 0.337 4.882 4.550 -0.009 0.000 0.329 43 Y C -0.896 175.039 175.900 0.058 0.000 0.967 43 Y CA -0.698 57.416 58.100 0.023 0.000 1.255 43 Y CB 0.756 39.226 38.460 0.018 0.000 1.103 43 Y HN 0.430 nan 8.280 nan 0.000 0.497 44 D N 5.502 125.964 120.400 0.104 0.000 2.443 44 D HA 0.039 4.673 4.640 -0.009 0.000 0.221 44 D C -1.248 175.154 176.300 0.169 0.000 1.097 44 D CA -0.263 53.824 54.000 0.146 0.000 0.865 44 D CB 0.163 41.004 40.800 0.069 0.000 1.034 44 D HN 0.516 nan 8.370 nan 0.000 0.511 45 Y N 3.929 124.338 120.300 0.180 0.000 2.531 45 Y HA 0.218 4.762 4.550 -0.009 0.000 0.347 45 Y C -0.574 175.385 175.900 0.098 0.000 1.024 45 Y CA 0.086 58.287 58.100 0.168 0.000 1.306 45 Y CB 0.399 38.988 38.460 0.214 0.000 1.149 45 Y HN 0.219 nan 8.280 nan 0.000 0.527 46 Q N 7.235 126.802 119.800 -0.388 0.000 2.558 46 Q HA 0.105 4.440 4.340 -0.009 0.000 0.252 46 Q C 0.787 176.514 176.000 -0.455 0.000 1.015 46 Q CA -0.406 55.189 55.803 -0.347 0.000 0.720 46 Q CB 1.390 30.060 28.738 -0.113 0.000 1.215 46 Q HN 0.916 nan 8.270 nan 0.000 0.500 47 K N 0.213 120.220 120.400 -0.654 0.000 2.209 47 K HA -0.057 4.258 4.320 -0.009 0.000 0.204 47 K C 0.566 177.075 176.600 -0.151 0.000 1.048 47 K CA 1.092 57.120 56.287 -0.433 0.000 0.940 47 K CB 0.358 32.689 32.500 -0.282 0.000 0.729 47 K HN 0.114 nan 8.250 nan 0.000 0.451 48 N N 0.993 119.619 118.700 -0.124 0.000 2.270 48 N HA 0.042 4.777 4.740 -0.009 0.000 0.198 48 N C -0.228 175.254 175.510 -0.046 0.000 1.117 48 N CA -0.187 52.826 53.050 -0.062 0.000 0.845 48 N CB 0.147 38.602 38.487 -0.053 0.000 0.980 48 N HN 0.151 nan 8.380 nan 0.000 0.486 49 L N 1.786 122.985 121.223 -0.039 0.000 2.499 49 L HA 0.057 4.392 4.340 -0.009 0.000 0.273 49 L C 0.091 176.954 176.870 -0.011 0.000 1.195 49 L CA 0.542 55.382 54.840 0.000 0.000 0.882 49 L CB 0.237 42.338 42.059 0.070 0.000 1.133 49 L HN -0.030 nan 8.230 nan 0.000 0.483 50 R N 4.836 125.292 120.500 -0.073 0.000 2.750 50 R HA 0.640 4.974 4.340 -0.009 0.000 0.281 50 R C -1.548 174.586 176.300 -0.277 0.000 0.972 50 R CA -0.639 55.382 56.100 -0.130 0.000 0.912 50 R CB 2.072 32.306 30.300 -0.109 0.000 1.187 50 R HN 0.638 nan 8.270 nan 0.000 0.464 51 F N 0.428 120.062 119.950 -0.528 0.000 2.608 51 F HA 0.155 4.677 4.527 -0.008 0.000 0.309 51 F C -0.167 175.416 175.800 -0.362 0.000 1.103 51 F CA -0.266 57.327 58.000 -0.679 0.000 0.954 51 F CB 1.990 40.177 39.000 -1.355 0.000 1.267 51 F HN 0.771 nan 8.300 nan 0.000 0.444 52 S N 2.188 117.179 115.700 -1.182 0.000 3.521 52 S HA -0.144 4.321 4.470 -0.009 0.000 0.362 52 S C 0.815 175.172 174.600 -0.404 0.000 1.044 52 S CA 1.287 58.977 58.200 -0.849 0.000 1.091 52 S CB -2.507 60.141 63.200 -0.921 0.000 0.908 52 S HN 2.701 nan 8.310 nan 0.000 0.473 53 G N -1.280 107.339 108.800 -0.302 0.000 2.143 53 G HA2 -0.016 3.939 3.960 -0.009 0.000 0.248 53 G HA3 -0.016 3.939 3.960 -0.009 0.000 0.248 53 G C 0.157 174.976 174.900 -0.135 0.000 0.991 53 G CA 0.690 45.681 45.100 -0.181 0.000 0.689 53 G HN 2.513 nan 8.290 nan 0.000 0.522 54 S N -1.610 114.007 115.700 -0.139 0.000 2.588 54 S HA 0.597 5.062 4.470 -0.009 0.000 0.275 54 S C 0.225 174.793 174.600 -0.054 0.000 1.130 54 S CA 0.076 58.228 58.200 -0.079 0.000 0.855 54 S CB 1.764 64.929 63.200 -0.059 0.000 1.116 54 S HN 0.327 nan 8.310 nan 0.000 0.472 55 N N 0.531 119.218 118.700 -0.021 0.000 2.313 55 N HA 0.038 4.772 4.740 -0.009 0.000 0.207 55 N C -0.447 175.088 175.510 0.043 0.000 1.141 55 N CA -0.184 52.869 53.050 0.005 0.000 0.830 55 N CB 0.089 38.578 38.487 0.004 0.000 1.008 55 N HN 0.579 nan 8.380 nan 0.000 0.481 56 E N 0.421 120.650 120.200 0.047 0.000 2.408 56 E HA 0.037 4.382 4.350 -0.009 0.000 0.259 56 E C 0.461 177.138 176.600 0.128 0.000 1.110 56 E CA -0.151 56.295 56.400 0.077 0.000 0.929 56 E CB 0.506 30.247 29.700 0.067 0.000 0.971 56 E HN 0.249 nan 8.360 nan 0.000 0.438 57 G N 1.411 110.287 108.800 0.127 0.000 2.115 57 G HA2 0.011 3.966 3.960 -0.009 0.000 0.244 57 G HA3 0.011 3.966 3.960 -0.009 0.000 0.244 57 G C -0.710 174.315 174.900 0.207 0.000 1.105 57 G CA 0.589 45.777 45.100 0.147 0.000 0.893 57 G HN 0.446 nan 8.290 nan 0.000 0.443 58 Y N 1.241 121.559 120.300 0.030 0.000 2.558 58 Y HA 0.493 5.037 4.550 -0.009 0.000 0.333 58 Y C -0.864 175.015 175.900 -0.035 0.000 1.125 58 Y CA -1.389 56.704 58.100 -0.012 0.000 1.039 58 Y CB 1.233 39.693 38.460 -0.000 0.000 1.331 58 Y HN 0.669 nan 8.280 nan 0.000 0.456 59 C N 5.415 124.148 119.300 -0.945 0.000 2.441 59 C HA 0.643 5.098 4.460 -0.009 0.000 0.318 59 C C -1.224 173.183 174.990 -0.971 0.000 1.222 59 C CA -0.847 57.733 59.018 -0.730 0.000 1.474 59 C CB 0.467 27.961 27.740 -0.411 0.000 2.125 59 C HN 0.686 nan 8.230 nan 0.000 0.479 60 F N 3.125 122.707 119.950 -0.614 0.000 2.467 60 F HA 0.782 5.304 4.527 -0.008 0.000 0.336 60 F C -0.744 174.928 175.800 -0.214 0.000 1.123 60 F CA -0.672 57.142 58.000 -0.309 0.000 0.964 60 F CB 1.081 40.063 39.000 -0.031 0.000 1.136 60 F HN 0.366 nan 8.300 nan 0.000 0.447 61 V N 6.914 126.259 119.914 -0.949 0.000 2.495 61 V HA 0.523 4.638 4.120 -0.009 0.000 0.298 61 V C -0.589 174.823 176.094 -1.137 0.000 1.031 61 V CA -0.877 60.919 62.300 -0.841 0.000 0.871 61 V CB 1.774 33.285 31.823 -0.520 0.000 0.988 61 V HN 0.763 nan 8.190 nan 0.000 0.432 62 R N 4.103 124.122 120.500 -0.802 0.000 2.360 62 R HA 0.612 4.947 4.340 -0.009 0.000 0.318 62 R C -1.662 174.432 176.300 -0.342 0.000 0.950 62 R CA -0.709 55.068 56.100 -0.539 0.000 0.837 62 R CB 1.335 31.468 30.300 -0.278 0.000 1.165 62 R HN 0.589 nan 8.270 nan 0.000 0.458 63 L N 4.136 125.137 121.223 -0.370 0.000 2.280 63 L HA 0.447 4.781 4.340 -0.009 0.000 0.287 63 L C -1.086 175.721 176.870 -0.105 0.000 1.023 63 L CA 0.165 54.866 54.840 -0.232 0.000 0.819 63 L CB 1.957 43.853 42.059 -0.272 0.000 1.212 63 L HN 0.573 nan 8.230 nan 0.000 0.420 64 T N 3.268 117.790 114.554 -0.053 0.000 2.794 64 T HA 0.648 4.992 4.350 -0.009 0.000 0.280 64 T C -0.572 174.088 174.700 -0.067 0.000 0.987 64 T CA -0.493 61.597 62.100 -0.017 0.000 0.993 64 T CB 1.370 70.262 68.868 0.041 0.000 0.939 64 T HN 0.607 nan 8.240 nan 0.000 0.449 65 S N 1.712 117.359 115.700 -0.088 0.000 2.564 65 S HA 0.601 5.066 4.470 -0.009 0.000 0.274 65 S C -1.002 173.471 174.600 -0.212 0.000 1.124 65 S CA -0.797 57.300 58.200 -0.172 0.000 0.869 65 S CB 0.750 63.885 63.200 -0.108 0.000 1.105 65 S HN 0.600 nan 8.310 nan 0.000 0.472 66 I N 4.080 124.449 120.570 -0.334 0.000 2.256 66 I HA 0.511 4.675 4.170 -0.009 0.000 0.294 66 I C 0.942 176.918 176.117 -0.234 0.000 1.127 66 I CA 0.436 61.551 61.300 -0.308 0.000 1.247 66 I CB -0.057 37.659 38.000 -0.472 0.000 1.460 66 I HN 0.961 nan 8.210 nan 0.000 0.511 67 G N 3.693 112.403 108.800 -0.150 0.000 2.795 67 G HA2 0.150 4.105 3.960 -0.009 0.000 0.664 67 G HA3 0.150 4.105 3.960 -0.009 0.000 0.664 67 G C 0.552 175.389 174.900 -0.106 0.000 1.381 67 G CA -0.323 44.707 45.100 -0.118 0.000 0.853 67 G HN 1.356 nan 8.290 nan 0.000 0.545 68 G N -1.625 107.122 108.800 -0.088 0.000 2.162 68 G HA2 -0.096 3.859 3.960 -0.009 0.000 0.260 68 G HA3 -0.096 3.859 3.960 -0.009 0.000 0.260 68 G C 0.460 175.315 174.900 -0.076 0.000 0.976 68 G CA 0.761 45.813 45.100 -0.080 0.000 0.655 68 G HN 1.661 nan 8.290 nan 0.000 0.533 69 I N 2.170 122.699 120.570 -0.068 0.000 2.281 69 I HA 0.369 4.533 4.170 -0.009 0.000 0.293 69 I C 0.338 176.396 176.117 -0.099 0.000 1.085 69 I CA -0.417 60.840 61.300 -0.071 0.000 1.257 69 I CB -0.509 37.482 38.000 -0.016 0.000 1.430 69 I HN 0.532 nan 8.210 nan 0.000 0.489 70 N N 4.109 122.720 118.700 -0.149 0.000 2.927 70 N HA 0.350 5.085 4.740 -0.009 0.000 0.248 70 N C 0.437 175.836 175.510 -0.186 0.000 1.443 70 N CA -1.019 51.950 53.050 -0.136 0.000 0.870 70 N CB 1.210 39.638 38.487 -0.099 0.000 1.444 70 N HN 0.206 nan 8.380 nan 0.000 0.519 71 R N -0.108 120.304 120.500 -0.146 0.000 2.096 71 R HA -0.155 4.179 4.340 -0.009 0.000 0.240 71 R C 1.641 177.845 176.300 -0.160 0.000 1.139 71 R CA 2.355 58.364 56.100 -0.152 0.000 0.952 71 R CB -0.620 29.620 30.300 -0.100 0.000 0.854 71 R HN 0.645 nan 8.270 nan 0.000 0.436 72 S N 0.039 115.665 115.700 -0.123 0.000 2.356 72 S HA -0.121 4.344 4.470 -0.009 0.000 0.223 72 S C 1.595 176.119 174.600 -0.126 0.000 1.032 72 S CA 1.592 59.729 58.200 -0.104 0.000 1.005 72 S CB -0.296 62.858 63.200 -0.076 0.000 0.867 72 S HN 0.456 nan 8.310 nan 0.000 0.449 73 N N 2.181 120.793 118.700 -0.147 0.000 2.106 73 N HA -0.014 4.720 4.740 -0.009 0.000 0.188 73 N C 1.507 176.868 175.510 -0.249 0.000 1.029 73 N CA 1.303 54.262 53.050 -0.152 0.000 0.848 73 N CB -0.987 37.423 38.487 -0.128 0.000 1.007 73 N HN 0.418 nan 8.380 nan 0.000 0.423 74 N N 0.375 118.796 118.700 -0.465 0.000 2.069 74 N HA -0.119 4.616 4.740 -0.009 0.000 0.191 74 N C 1.778 176.979 175.510 -0.514 0.000 1.031 74 N CA 0.977 53.429 53.050 -0.997 0.000 0.852 74 N CB -0.792 36.968 38.487 -1.212 0.000 1.018 74 N HN 0.164 nan 8.380 nan 0.000 0.423 75 S N -0.092 115.438 115.700 -0.283 0.000 2.356 75 S HA -0.129 4.336 4.470 -0.009 0.000 0.223 75 S C 2.150 176.713 174.600 -0.062 0.000 1.032 75 S CA 1.759 59.882 58.200 -0.127 0.000 1.005 75 S CB -0.562 62.580 63.200 -0.097 0.000 0.867 75 S HN 0.350 nan 8.310 nan 0.000 0.449 76 S N 0.450 116.109 115.700 -0.069 0.000 2.356 76 S HA 0.017 4.482 4.470 -0.009 0.000 0.223 76 S C 1.882 176.486 174.600 0.008 0.000 1.032 76 S CA 1.462 59.645 58.200 -0.029 0.000 1.005 76 S CB -0.573 62.605 63.200 -0.036 0.000 0.867 76 S HN 0.578 nan 8.310 nan 0.000 0.449 77 L N 0.964 122.204 121.223 0.029 0.000 2.093 77 L HA -0.001 4.334 4.340 -0.009 0.000 0.208 77 L C 2.886 179.854 176.870 0.163 0.000 1.085 77 L CA 0.976 55.883 54.840 0.111 0.000 0.755 77 L CB -0.639 41.543 42.059 0.205 0.000 0.904 77 L HN 0.411 nan 8.230 nan 0.000 0.435 78 A N 0.099 123.056 122.820 0.229 0.000 1.883 78 A HA -0.326 3.989 4.320 -0.009 0.000 0.217 78 A C 1.944 179.580 177.584 0.087 0.000 1.186 78 A CA 2.381 54.542 52.037 0.207 0.000 0.624 78 A CB -0.702 18.421 19.000 0.205 0.000 0.822 78 A HN 0.453 nan 8.150 nan 0.000 0.444 79 D N -0.881 119.553 120.400 0.057 0.000 2.084 79 D HA -0.130 4.504 4.640 -0.009 0.000 0.194 79 D C 2.001 178.318 176.300 0.029 0.000 0.990 79 D CA 1.714 55.735 54.000 0.035 0.000 0.826 79 D CB -0.095 40.718 40.800 0.022 0.000 0.971 79 D HN 0.449 nan 8.370 nan 0.000 0.453 80 K N -0.239 120.177 120.400 0.028 0.000 2.026 80 K HA -0.082 4.233 4.320 -0.009 0.000 0.208 80 K C 2.299 178.906 176.600 0.012 0.000 1.048 80 K CA 1.099 57.398 56.287 0.020 0.000 0.929 80 K CB -0.122 32.387 32.500 0.016 0.000 0.713 80 K HN 0.277 nan 8.250 nan 0.000 0.439 81 I N 0.754 121.327 120.570 0.006 0.000 2.252 81 I HA -0.246 3.919 4.170 -0.009 0.000 0.245 81 I C 2.126 178.226 176.117 -0.029 0.000 1.102 81 I CA 1.209 62.493 61.300 -0.027 0.000 1.385 81 I CB -0.472 37.494 38.000 -0.056 0.000 1.064 81 I HN 0.177 nan 8.210 nan 0.000 0.414 82 T N 0.567 115.113 114.554 -0.013 0.000 2.720 82 T HA -0.242 4.102 4.350 -0.009 0.000 0.268 82 T C 1.931 176.637 174.700 0.009 0.000 1.037 82 T CA 1.436 63.529 62.100 -0.011 0.000 1.144 82 T CB -0.202 68.670 68.868 0.007 0.000 0.864 82 T HN 0.298 nan 8.240 nan 0.000 0.444 83 K N 0.689 121.103 120.400 0.022 0.000 2.026 83 K HA -0.046 4.269 4.320 -0.009 0.000 0.208 83 K C 2.261 178.901 176.600 0.067 0.000 1.048 83 K CA 1.225 57.535 56.287 0.039 0.000 0.929 83 K CB -0.321 32.201 32.500 0.037 0.000 0.713 83 K HN 0.295 nan 8.250 nan 0.000 0.439 84 I N 1.308 121.915 120.570 0.062 0.000 2.163 84 I HA -0.333 3.832 4.170 -0.009 0.000 0.243 84 I C 2.228 178.425 176.117 0.133 0.000 1.085 84 I CA 1.249 62.613 61.300 0.107 0.000 1.347 84 I CB -0.218 37.766 38.000 -0.028 0.000 1.044 84 I HN 0.184 nan 8.210 nan 0.000 0.408 85 L N -0.473 120.774 121.223 0.039 0.000 2.046 85 L HA -0.223 4.112 4.340 -0.009 0.000 0.208 85 L C 2.725 179.634 176.870 0.064 0.000 1.077 85 L CA 1.436 56.295 54.840 0.031 0.000 0.747 85 L CB -0.649 41.383 42.059 -0.046 0.000 0.896 85 L HN 0.250 nan 8.230 nan 0.000 0.432 86 S N 0.061 115.792 115.700 0.051 0.000 2.356 86 S HA -0.161 4.303 4.470 -0.009 0.000 0.223 86 S C 1.864 176.498 174.600 0.057 0.000 1.032 86 S CA 1.539 59.767 58.200 0.047 0.000 1.005 86 S CB -0.176 63.045 63.200 0.036 0.000 0.867 86 S HN 0.423 nan 8.310 nan 0.000 0.449 87 N N 0.856 119.602 118.700 0.077 0.000 2.106 87 N HA -0.046 4.688 4.740 -0.009 0.000 0.188 87 N C 1.658 177.160 175.510 -0.014 0.000 1.029 87 N CA 1.485 54.551 53.050 0.027 0.000 0.848 87 N CB -0.676 37.827 38.487 0.026 0.000 1.007 87 N HN 0.626 nan 8.380 nan 0.000 0.423 88 H N -0.879 118.204 119.070 0.022 0.000 2.415 88 H HA 0.141 4.692 4.556 -0.009 0.000 0.297 88 H C 1.067 176.422 175.328 0.044 0.000 1.048 88 H CA 0.664 56.730 56.048 0.031 0.000 1.365 88 H CB 0.504 30.290 29.762 0.040 0.000 1.421 88 H HN 0.067 nan 8.280 nan 0.000 0.533 89 L N -1.006 120.318 121.223 0.168 0.000 2.638 89 L HA 0.229 4.563 4.340 -0.009 0.000 0.232 89 L C 1.685 178.606 176.870 0.085 0.000 1.099 89 L CA 0.909 55.829 54.840 0.132 0.000 0.883 89 L CB 0.367 42.506 42.059 0.134 0.000 1.136 89 L HN 0.398 nan 8.230 nan 0.000 0.492 90 G N -0.103 108.736 108.800 0.065 0.000 2.162 90 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.260 90 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.260 90 G C 0.452 175.381 174.900 0.049 0.000 0.976 90 G CA 0.354 45.482 45.100 0.047 0.000 0.655 90 G HN 0.186 nan 8.290 nan 0.000 0.533 91 V N 0.967 120.909 119.914 0.047 0.000 2.740 91 V HA 0.424 4.538 4.120 -0.009 0.000 0.303 91 V C 0.750 176.866 176.094 0.037 0.000 1.054 91 V CA -0.481 61.842 62.300 0.039 0.000 1.106 91 V CB 0.802 32.627 31.823 0.002 0.000 0.957 91 V HN 0.255 nan 8.190 nan 0.000 0.486 92 K N 7.112 127.543 120.400 0.052 0.000 2.350 92 K HA 0.227 4.542 4.320 -0.009 0.000 0.279 92 K C -1.776 174.853 176.600 0.049 0.000 1.027 92 K CA -1.620 54.700 56.287 0.056 0.000 0.969 92 K CB 0.803 33.349 32.500 0.076 0.000 0.954 92 K HN 0.448 nan 8.250 nan 0.000 0.474 93 P HA -0.202 nan 4.420 nan 0.000 0.216 93 P C 0.870 178.209 177.300 0.066 0.000 1.150 93 P CA 1.495 64.620 63.100 0.042 0.000 0.843 93 P CB 0.100 31.828 31.700 0.046 0.000 0.787 94 R N -0.337 120.221 120.500 0.096 0.000 2.357 94 R HA 0.024 4.359 4.340 -0.009 0.000 0.202 94 R C 0.927 177.344 176.300 0.196 0.000 1.047 94 R CA 0.780 56.970 56.100 0.150 0.000 1.034 94 R CB -0.455 29.936 30.300 0.152 0.000 0.875 94 R HN 0.136 nan 8.270 nan 0.000 0.473 95 R N 0.896 121.473 120.500 0.128 0.000 2.816 95 R HA 0.283 4.618 4.340 -0.009 0.000 0.382 95 R C -1.272 174.936 176.300 -0.153 0.000 1.140 95 R CA -0.263 55.927 56.100 0.149 0.000 1.050 95 R CB 1.768 32.251 30.300 0.305 0.000 1.396 95 R HN -0.035 nan 8.270 nan 0.000 0.583 96 V N 1.548 121.358 119.914 -0.175 0.000 2.482 96 V HA 0.353 4.468 4.120 -0.009 0.000 0.295 96 V C -1.003 175.078 176.094 -0.021 0.000 1.026 96 V CA -0.897 61.256 62.300 -0.246 0.000 0.856 96 V CB 1.751 33.495 31.823 -0.131 0.000 1.001 96 V HN 0.148 nan 8.190 nan 0.000 0.424 97 Y N 4.683 124.817 120.300 -0.276 0.000 2.409 97 Y HA 0.715 5.260 4.550 -0.008 0.000 0.339 97 Y C 0.048 175.864 175.900 -0.140 0.000 1.033 97 Y CA -1.833 56.228 58.100 -0.065 0.000 1.094 97 Y CB 1.990 40.551 38.460 0.168 0.000 1.210 97 Y HN 0.462 nan 8.280 nan 0.000 0.456 98 I N 2.810 123.346 120.570 -0.056 0.000 2.512 98 I HA 0.281 4.446 4.170 -0.009 0.000 0.287 98 I C -0.575 175.324 176.117 -0.363 0.000 1.069 98 I CA -0.797 60.291 61.300 -0.354 0.000 1.056 98 I CB 2.280 40.034 38.000 -0.409 0.000 1.229 98 I HN 0.478 nan 8.210 nan 0.000 0.429 99 E N 6.069 125.994 120.200 -0.458 0.000 2.175 99 E HA 0.504 4.849 4.350 -0.009 0.000 0.278 99 E C -1.649 174.684 176.600 -0.445 0.000 0.969 99 E CA -0.593 55.663 56.400 -0.239 0.000 0.796 99 E CB 1.241 30.962 29.700 0.034 0.000 1.104 99 E HN 0.355 nan 8.360 nan 0.000 0.395 100 F N 3.524 123.445 119.950 -0.047 0.000 2.427 100 F HA 0.474 4.997 4.527 -0.006 0.000 0.346 100 F C 0.495 176.279 175.800 -0.027 0.000 1.120 100 F CA -0.808 57.162 58.000 -0.050 0.000 1.033 100 F CB 1.296 40.265 39.000 -0.053 0.000 1.126 100 F HN 0.177 nan 8.300 nan 0.000 0.462 101 R N 1.790 122.358 120.500 0.113 0.000 2.513 101 R HA 0.258 4.592 4.340 -0.009 0.000 0.301 101 R C -1.459 174.873 176.300 0.053 0.000 0.968 101 R CA -0.906 55.239 56.100 0.074 0.000 0.872 101 R CB 2.240 32.572 30.300 0.052 0.000 1.177 101 R HN 0.561 nan 8.270 nan 0.000 0.444 102 D N 0.958 121.382 120.400 0.040 0.000 2.264 102 D HA 0.277 4.912 4.640 -0.009 0.000 0.249 102 D C -0.942 175.368 176.300 0.016 0.000 1.070 102 D CA -0.137 53.868 54.000 0.009 0.000 0.912 102 D CB 1.260 42.060 40.800 -0.000 0.000 1.193 102 D HN 0.398 nan 8.370 nan 0.000 0.427 103 C N 2.474 121.770 119.300 -0.007 0.000 2.609 103 C HA 0.630 5.085 4.460 -0.009 0.000 0.313 103 C C -0.116 174.881 174.990 0.011 0.000 1.175 103 C CA -0.637 58.401 59.018 0.035 0.000 1.434 103 C CB 0.779 28.576 27.740 0.094 0.000 2.005 103 C HN 0.595 nan 8.230 nan 0.000 0.471 104 S N 3.066 118.796 115.700 0.050 0.000 2.564 104 S HA 0.442 4.907 4.470 -0.009 0.000 0.278 104 S C 1.234 175.881 174.600 0.078 0.000 1.333 104 S CA 0.374 58.599 58.200 0.042 0.000 1.048 104 S CB 1.157 64.388 63.200 0.052 0.000 0.900 104 S HN 1.383 nan 8.310 nan 0.000 0.505 105 A N 3.547 126.394 122.820 0.046 0.000 1.972 105 A HA -0.128 4.186 4.320 -0.009 0.000 0.219 105 A C 2.083 179.782 177.584 0.191 0.000 1.169 105 A CA 1.773 53.871 52.037 0.101 0.000 0.635 105 A CB -0.808 18.218 19.000 0.044 0.000 0.810 105 A HN 0.966 nan 8.150 nan 0.000 0.446 106 Q N -0.347 119.529 119.800 0.128 0.000 2.291 106 Q HA -0.129 4.206 4.340 -0.009 0.000 0.205 106 Q C 0.319 176.397 176.000 0.130 0.000 0.970 106 Q CA 1.341 57.212 55.803 0.115 0.000 0.876 106 Q CB -0.039 28.743 28.738 0.073 0.000 0.935 106 Q HN 0.571 nan 8.270 nan 0.000 0.455 107 N N -0.362 118.435 118.700 0.161 0.000 2.279 107 N HA 0.158 4.892 4.740 -0.009 0.000 0.226 107 N C -1.581 174.076 175.510 0.244 0.000 1.126 107 N CA 0.149 53.293 53.050 0.157 0.000 0.846 107 N CB 0.479 39.044 38.487 0.130 0.000 1.050 107 N HN 0.109 nan 8.380 nan 0.000 0.502 108 F N 0.465 120.496 119.950 0.136 0.000 2.574 108 F HA 0.622 5.145 4.527 -0.007 0.000 0.313 108 F C -1.133 174.793 175.800 0.211 0.000 1.130 108 F CA -0.979 57.145 58.000 0.208 0.000 0.936 108 F CB 1.482 40.658 39.000 0.294 0.000 1.219 108 F HN -0.124 nan 8.300 nan 0.000 0.445 109 A N 4.942 127.765 122.820 0.005 0.000 2.374 109 A HA 0.833 5.148 4.320 -0.009 0.000 0.317 109 A C -2.135 175.428 177.584 -0.034 0.000 1.094 109 A CA -0.600 51.415 52.037 -0.037 0.000 0.765 109 A CB 1.239 20.184 19.000 -0.091 0.000 1.268 109 A HN 0.789 nan 8.150 nan 0.000 0.438 110 F N 1.551 121.283 119.950 -0.363 0.000 2.574 110 F HA 0.500 5.023 4.527 -0.008 0.000 0.313 110 F C 0.690 176.364 175.800 -0.210 0.000 1.130 110 F CA 0.416 58.234 58.000 -0.304 0.000 0.936 110 F CB 2.015 40.650 39.000 -0.608 0.000 1.219 110 F HN 0.904 nan 8.300 nan 0.000 0.445 111 S N 4.102 119.299 115.700 -0.838 0.000 3.587 111 S HA -0.149 4.315 4.470 -0.009 0.000 0.337 111 S C 0.985 175.369 174.600 -0.359 0.000 1.119 111 S CA 1.695 59.463 58.200 -0.719 0.000 0.976 111 S CB -1.716 60.859 63.200 -1.041 0.000 0.922 111 S HN 2.550 nan 8.310 nan 0.000 0.503 112 G N -0.994 107.659 108.800 -0.246 0.000 2.176 112 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.253 112 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.253 112 G C 0.045 174.873 174.900 -0.121 0.000 0.979 112 G CA 0.743 45.751 45.100 -0.153 0.000 0.641 112 G HN 2.216 nan 8.290 nan 0.000 0.530 113 S N -0.721 114.898 115.700 -0.136 0.000 2.569 113 S HA 0.792 5.257 4.470 -0.009 0.000 0.280 113 S C -0.117 174.435 174.600 -0.081 0.000 1.111 113 S CA -1.056 57.093 58.200 -0.086 0.000 0.887 113 S CB 2.187 65.346 63.200 -0.067 0.000 1.095 113 S HN 0.720 nan 8.310 nan 0.000 0.476 114 L N 1.839 123.048 121.223 -0.022 0.000 2.483 114 L HA 0.279 4.614 4.340 -0.009 0.000 0.276 114 L C 0.121 177.028 176.870 0.061 0.000 1.213 114 L CA -0.393 54.469 54.840 0.037 0.000 0.843 114 L CB -0.036 42.066 42.059 0.070 0.000 1.107 114 L HN 0.688 nan 8.230 nan 0.000 0.487 115 F N 0.820 120.858 119.950 0.147 0.000 2.563 115 F HA 0.103 4.625 4.527 -0.007 0.000 0.363 115 F C 1.399 177.230 175.800 0.052 0.000 1.123 115 F CA 0.232 58.296 58.000 0.106 0.000 1.307 115 F CB 0.649 39.694 39.000 0.075 0.000 1.115 115 F HN 0.530 nan 8.300 nan 0.000 0.592 116 G N 0.000 108.979 108.800 0.298 0.000 5.446 116 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 116 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 116 G CA 0.000 45.193 45.100 0.155 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925