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_C DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGLE 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 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 3 C N 0.302 119.615 119.300 0.021 0.000 2.396 3 C HA 0.669 5.129 4.460 0.001 0.000 0.321 3 C C 0.042 175.031 174.990 -0.001 0.000 1.233 3 C CA -0.657 58.396 59.018 0.059 0.000 1.440 3 C CB 0.931 28.753 27.740 0.137 0.000 2.110 3 C HN 0.805 nan 8.230 nan 0.000 0.473 4 C N 4.073 123.362 119.300 -0.018 0.000 2.291 4 C HA 0.493 4.953 4.460 0.001 0.000 0.322 4 C C -0.084 174.862 174.990 -0.074 0.000 1.205 4 C CA -0.222 58.751 59.018 -0.075 0.000 1.495 4 C CB -0.896 26.797 27.740 -0.078 0.000 2.127 4 C HN 0.958 nan 8.230 nan 0.000 0.452 5 E N 4.360 124.496 120.200 -0.107 0.000 2.055 5 E HA 0.318 4.669 4.350 0.001 0.000 0.274 5 E C -0.679 175.822 176.600 -0.165 0.000 0.949 5 E CA -0.336 56.011 56.400 -0.087 0.000 0.775 5 E CB 1.256 30.932 29.700 -0.039 0.000 1.097 5 E HN 0.618 nan 8.360 nan 0.000 0.404 6 L N 4.979 126.111 121.223 -0.152 0.000 2.276 6 L HA 0.428 4.768 4.340 0.001 0.000 0.286 6 L C -1.163 175.599 176.870 -0.181 0.000 1.061 6 L CA -0.066 54.639 54.840 -0.224 0.000 0.807 6 L CB 0.478 42.370 42.059 -0.278 0.000 1.177 6 L HN 0.454 nan 8.230 nan 0.000 0.429 7 I N 4.864 125.359 120.570 -0.124 0.000 2.418 7 I HA 0.506 4.677 4.170 0.001 0.000 0.287 7 I C -0.142 175.927 176.117 -0.080 0.000 1.008 7 I CA -0.288 60.992 61.300 -0.034 0.000 1.104 7 I CB 1.910 39.995 38.000 0.142 0.000 1.264 7 I HN 0.645 nan 8.210 nan 0.000 0.438 8 T N 2.806 117.296 114.554 -0.106 0.000 2.923 8 T HA 0.258 4.608 4.350 0.001 0.000 0.311 8 T C 0.020 174.731 174.700 0.018 0.000 1.183 8 T CA -0.724 61.334 62.100 -0.070 0.000 1.020 8 T CB 1.161 69.915 68.868 -0.191 0.000 1.165 8 T HN 0.698 nan 8.240 nan 0.000 0.482 9 N N 2.983 121.724 118.700 0.068 0.000 2.322 9 N HA 0.191 4.932 4.740 0.001 0.000 0.194 9 N C 0.093 175.776 175.510 0.287 0.000 1.126 9 N CA -0.062 53.020 53.050 0.054 0.000 0.845 9 N CB -0.317 38.201 38.487 0.052 0.000 0.976 9 N HN 0.574 nan 8.380 nan 0.000 0.475 10 I N 0.433 121.191 120.570 0.312 0.000 2.342 10 I HA 0.107 4.277 4.170 0.001 0.000 0.291 10 I C 0.194 176.561 176.117 0.416 0.000 1.010 10 I CA -0.657 60.835 61.300 0.320 0.000 1.308 10 I CB 1.228 39.355 38.000 0.211 0.000 1.400 10 I HN 0.008 nan 8.210 nan 0.000 0.488 11 S N 7.982 123.813 115.700 0.217 0.000 2.452 11 S HA 0.653 5.124 4.470 0.001 0.000 0.284 11 S C -0.429 174.136 174.600 -0.058 0.000 1.171 11 S CA -0.616 57.521 58.200 -0.105 0.000 1.064 11 S CB 0.078 63.114 63.200 -0.274 0.000 0.967 11 S HN 0.489 nan 8.310 nan 0.000 0.484 12 I N 2.133 122.627 120.570 -0.127 0.000 2.934 12 I HA 0.708 4.878 4.170 0.001 0.000 0.306 12 I C -2.782 173.204 176.117 -0.219 0.000 1.110 12 I CA -2.967 58.250 61.300 -0.137 0.000 1.019 12 I CB 1.400 39.352 38.000 -0.080 0.000 1.227 12 I HN 0.324 nan 8.210 nan 0.000 0.434 13 P HA 0.135 nan 4.420 nan 0.000 0.268 13 P C -0.201 176.992 177.300 -0.178 0.000 1.208 13 P CA -0.047 62.967 63.100 -0.144 0.000 0.777 13 P CB 0.522 32.168 31.700 -0.090 0.000 0.875 14 D N 0.965 121.274 120.400 -0.152 0.000 2.116 14 D HA -0.190 4.450 4.640 0.001 0.000 0.193 14 D C 1.392 177.622 176.300 -0.117 0.000 0.998 14 D CA 1.589 55.502 54.000 -0.145 0.000 0.836 14 D CB -0.432 40.312 40.800 -0.093 0.000 0.951 14 D HN 0.574 nan 8.370 nan 0.000 0.449 15 D N 0.677 121.029 120.400 -0.081 0.000 2.144 15 D HA -0.169 4.472 4.640 0.001 0.000 0.199 15 D C 1.545 177.816 176.300 -0.048 0.000 0.984 15 D CA 0.947 54.916 54.000 -0.052 0.000 0.834 15 D CB -0.228 40.552 40.800 -0.034 0.000 0.955 15 D HN 0.066 nan 8.370 nan 0.000 0.465 16 K N 0.882 121.245 120.400 -0.061 0.000 2.103 16 K HA 0.122 4.442 4.320 0.001 0.000 0.204 16 K C 2.292 178.855 176.600 -0.061 0.000 1.052 16 K CA 1.076 57.346 56.287 -0.028 0.000 0.945 16 K CB -0.601 31.885 32.500 -0.023 0.000 0.722 16 K HN 0.273 nan 8.250 nan 0.000 0.443 17 A N 1.872 124.576 122.820 -0.193 0.000 1.902 17 A HA -0.189 4.131 4.320 0.001 0.000 0.217 17 A C 2.199 179.730 177.584 -0.088 0.000 1.181 17 A CA 1.274 53.139 52.037 -0.288 0.000 0.623 17 A CB -0.317 18.292 19.000 -0.652 0.000 0.818 17 A HN 0.217 nan 8.150 nan 0.000 0.443 18 Q N 0.186 119.940 119.800 -0.076 0.000 2.061 18 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 18 Q C 1.872 177.857 176.000 -0.026 0.000 0.984 18 Q CA 1.675 57.459 55.803 -0.032 0.000 0.846 18 Q CB -0.623 28.098 28.738 -0.028 0.000 0.902 18 Q HN 0.679 nan 8.270 nan 0.000 0.421 19 N N 0.869 119.556 118.700 -0.023 0.000 2.069 19 N HA -0.142 4.598 4.740 0.001 0.000 0.191 19 N C 1.698 177.140 175.510 -0.112 0.000 1.031 19 N CA 1.602 54.642 53.050 -0.016 0.000 0.852 19 N CB -0.478 38.042 38.487 0.055 0.000 1.018 19 N HN 0.281 nan 8.380 nan 0.000 0.423 20 A N 1.277 123.998 122.820 -0.165 0.000 1.877 20 A HA -0.063 4.257 4.320 0.001 0.000 0.216 20 A C 2.410 179.888 177.584 -0.177 0.000 1.186 20 A CA 1.009 52.838 52.037 -0.346 0.000 0.620 20 A CB -0.829 18.082 19.000 -0.149 0.000 0.822 20 A HN 0.228 nan 8.150 nan 0.000 0.443 21 L N -0.704 120.489 121.223 -0.051 0.000 2.046 21 L HA -0.178 4.163 4.340 0.001 0.000 0.208 21 L C 2.913 179.758 176.870 -0.041 0.000 1.077 21 L CA 1.531 56.358 54.840 -0.022 0.000 0.747 21 L CB -0.519 41.556 42.059 0.027 0.000 0.896 21 L HN 0.503 nan 8.230 nan 0.000 0.432 22 S N -0.309 115.365 115.700 -0.044 0.000 2.370 22 S HA -0.218 4.252 4.470 0.001 0.000 0.226 22 S C 1.857 176.431 174.600 -0.043 0.000 1.033 22 S CA 1.523 59.704 58.200 -0.032 0.000 1.011 22 S CB -0.106 63.082 63.200 -0.021 0.000 0.852 22 S HN 0.437 nan 8.310 nan 0.000 0.457 23 E N 0.158 120.311 120.200 -0.079 0.000 2.106 23 E HA -0.072 4.278 4.350 0.001 0.000 0.192 23 E C 2.045 178.609 176.600 -0.060 0.000 0.984 23 E CA 1.275 57.632 56.400 -0.072 0.000 0.806 23 E CB -0.207 29.420 29.700 -0.122 0.000 0.750 23 E HN 0.572 nan 8.360 nan 0.000 0.458 24 I N 1.233 121.757 120.570 -0.077 0.000 2.226 24 I HA -0.260 3.910 4.170 0.001 0.000 0.245 24 I C 2.196 178.290 176.117 -0.038 0.000 1.100 24 I CA 1.188 62.453 61.300 -0.058 0.000 1.374 24 I CB -0.203 37.754 38.000 -0.071 0.000 1.057 24 I HN 0.081 nan 8.210 nan 0.000 0.413 25 E N 0.806 120.986 120.200 -0.032 0.000 2.070 25 E HA -0.263 4.087 4.350 0.001 0.000 0.197 25 E C 1.730 178.320 176.600 -0.016 0.000 1.004 25 E CA 1.657 58.046 56.400 -0.019 0.000 0.805 25 E CB -0.103 29.590 29.700 -0.010 0.000 0.744 25 E HN 0.448 nan 8.360 nan 0.000 0.451 26 D N 0.075 120.465 120.400 -0.016 0.000 2.144 26 D HA -0.123 4.517 4.640 0.001 0.000 0.199 26 D C 1.807 178.100 176.300 -0.012 0.000 0.984 26 D CA 1.251 55.244 54.000 -0.012 0.000 0.834 26 D CB -0.253 40.542 40.800 -0.008 0.000 0.955 26 D HN 0.195 nan 8.370 nan 0.000 0.465 27 A N 0.552 123.364 122.820 -0.013 0.000 1.898 27 A HA -0.096 4.224 4.320 0.001 0.000 0.216 27 A C 2.350 179.929 177.584 -0.009 0.000 1.181 27 A CA 0.741 52.773 52.037 -0.009 0.000 0.620 27 A CB -0.654 18.343 19.000 -0.006 0.000 0.819 27 A HN 0.172 nan 8.150 nan 0.000 0.442 28 I N -0.669 119.894 120.570 -0.011 0.000 2.163 28 I HA -0.239 3.931 4.170 0.001 0.000 0.243 28 I C 2.839 178.941 176.117 -0.024 0.000 1.085 28 I CA 1.583 62.876 61.300 -0.011 0.000 1.347 28 I CB -0.276 37.715 38.000 -0.016 0.000 1.044 28 I HN 0.397 nan 8.210 nan 0.000 0.408 29 S N 0.730 116.415 115.700 -0.025 0.000 2.368 29 S HA -0.245 4.226 4.470 0.001 0.000 0.225 29 S C 2.006 176.584 174.600 -0.037 0.000 1.030 29 S CA 1.937 60.117 58.200 -0.034 0.000 0.999 29 S CB -0.513 62.673 63.200 -0.022 0.000 0.844 29 S HN 0.485 nan 8.310 nan 0.000 0.459 30 N N 0.326 119.010 118.700 -0.027 0.000 2.106 30 N HA -0.098 4.642 4.740 0.001 0.000 0.188 30 N C 1.730 177.221 175.510 -0.032 0.000 1.029 30 N CA 1.836 54.870 53.050 -0.027 0.000 0.848 30 N CB -0.155 38.322 38.487 -0.018 0.000 1.007 30 N HN 0.356 nan 8.380 nan 0.000 0.423 31 V N 1.523 121.419 119.914 -0.030 0.000 2.346 31 V HA -0.081 4.039 4.120 0.001 0.000 0.244 31 V C 2.346 178.412 176.094 -0.048 0.000 1.037 31 V CA 0.974 63.253 62.300 -0.034 0.000 1.029 31 V CB -0.289 31.520 31.823 -0.023 0.000 0.663 31 V HN 0.274 nan 8.190 nan 0.000 0.454 32 L N 0.229 121.421 121.223 -0.051 0.000 2.418 32 L HA 0.262 4.602 4.340 0.001 0.000 0.218 32 L C 1.892 178.706 176.870 -0.093 0.000 1.125 32 L CA 0.958 55.756 54.840 -0.071 0.000 0.835 32 L CB -0.614 41.404 42.059 -0.069 0.000 0.953 32 L HN 0.587 nan 8.230 nan 0.000 0.454 33 G N 0.277 109.026 108.800 -0.085 0.000 2.162 33 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 33 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 33 G C 0.235 175.053 174.900 -0.136 0.000 0.976 33 G CA -0.012 45.029 45.100 -0.099 0.000 0.655 33 G HN 0.234 nan 8.290 nan 0.000 0.533 34 K N 1.093 121.406 120.400 -0.145 0.000 2.276 34 K HA 0.386 4.706 4.320 0.001 0.000 0.283 34 K C -2.406 174.124 176.600 -0.117 0.000 1.044 34 K CA -1.765 54.402 56.287 -0.200 0.000 0.944 34 K CB 1.156 33.545 32.500 -0.185 0.000 1.012 34 K HN 0.105 nan 8.250 nan 0.000 0.472 35 P HA 0.010 nan 4.420 nan 0.000 0.271 35 P C 1.057 178.405 177.300 0.079 0.000 1.218 35 P CA -0.298 62.814 63.100 0.020 0.000 0.780 35 P CB 0.542 32.306 31.700 0.106 0.000 0.901 36 V N 2.276 122.219 119.914 0.049 0.000 2.453 36 V HA -0.309 3.812 4.120 0.001 0.000 0.252 36 V C 2.345 178.472 176.094 0.054 0.000 1.068 36 V CA 2.584 64.909 62.300 0.041 0.000 1.070 36 V CB -1.680 30.156 31.823 0.023 0.000 0.664 36 V HN 0.695 nan 8.190 nan 0.000 0.461 37 A N -1.465 121.397 122.820 0.070 0.000 2.084 37 A HA -0.229 4.092 4.320 0.001 0.000 0.221 37 A C 1.904 179.418 177.584 -0.117 0.000 1.161 37 A CA 1.789 53.824 52.037 -0.003 0.000 0.653 37 A CB -0.646 18.348 19.000 -0.011 0.000 0.802 37 A HN 0.671 nan 8.150 nan 0.000 0.457 38 Y N -1.201 119.038 120.300 -0.102 0.000 2.458 38 Y HA 0.388 4.938 4.550 0.001 0.000 0.256 38 Y C 0.279 176.134 175.900 -0.074 0.000 1.159 38 Y CA -0.387 57.634 58.100 -0.132 0.000 1.261 38 Y CB 0.355 38.694 38.460 -0.200 0.000 1.119 38 Y HN 0.096 nan 8.280 nan 0.000 0.524 39 I N 1.752 122.369 120.570 0.078 0.000 2.321 39 I HA 0.153 4.323 4.170 0.001 0.000 0.291 39 I C -0.119 176.028 176.117 0.051 0.000 0.998 39 I CA -0.515 60.815 61.300 0.050 0.000 1.227 39 I CB 0.986 39.002 38.000 0.027 0.000 1.368 39 I HN 0.036 nan 8.210 nan 0.000 0.466 40 M N 7.132 126.772 119.600 0.067 0.000 2.318 40 M HA 0.492 4.972 4.480 0.001 0.000 0.347 40 M C -0.533 175.793 176.300 0.043 0.000 1.175 40 M CA 0.160 55.502 55.300 0.070 0.000 1.075 40 M CB 1.391 34.056 32.600 0.108 0.000 1.614 40 M HN 0.684 nan 8.290 nan 0.000 0.456 41 S N 3.921 119.643 115.700 0.037 0.000 2.588 41 S HA 0.788 5.259 4.470 0.001 0.000 0.275 41 S C -1.285 173.338 174.600 0.038 0.000 1.130 41 S CA -0.898 57.315 58.200 0.022 0.000 0.855 41 S CB 2.167 65.372 63.200 0.009 0.000 1.116 41 S HN 0.828 nan 8.310 nan 0.000 0.472 42 N N -0.372 118.349 118.700 0.036 0.000 2.405 42 N HA 0.381 5.121 4.740 0.001 0.000 0.274 42 N C -2.436 173.130 175.510 0.093 0.000 1.170 42 N CA -0.498 52.594 53.050 0.070 0.000 0.848 42 N CB 1.718 40.241 38.487 0.061 0.000 1.629 42 N HN 0.795 nan 8.380 nan 0.000 0.481 43 Y N 1.660 121.968 120.300 0.015 0.000 2.478 43 Y HA 0.330 4.880 4.550 0.001 0.000 0.329 43 Y C -0.863 175.074 175.900 0.062 0.000 0.967 43 Y CA -0.704 57.413 58.100 0.028 0.000 1.255 43 Y CB 0.758 39.233 38.460 0.024 0.000 1.103 43 Y HN 0.438 nan 8.280 nan 0.000 0.497 44 D N 5.502 125.973 120.400 0.117 0.000 2.443 44 D HA 0.034 4.675 4.640 0.001 0.000 0.221 44 D C -1.194 175.211 176.300 0.175 0.000 1.097 44 D CA -0.250 53.841 54.000 0.152 0.000 0.865 44 D CB 0.105 40.950 40.800 0.074 0.000 1.034 44 D HN 0.518 nan 8.370 nan 0.000 0.511 45 Y N 3.794 124.210 120.300 0.192 0.000 2.537 45 Y HA 0.206 4.756 4.550 0.001 0.000 0.339 45 Y C -0.503 175.459 175.900 0.104 0.000 1.066 45 Y CA 0.181 58.387 58.100 0.178 0.000 1.357 45 Y CB 0.433 39.021 38.460 0.213 0.000 1.175 45 Y HN 0.220 nan 8.280 nan 0.000 0.525 46 Q N 7.159 126.690 119.800 -0.447 0.000 2.558 46 Q HA 0.103 4.443 4.340 0.001 0.000 0.252 46 Q C 0.748 176.443 176.000 -0.508 0.000 1.015 46 Q CA -0.420 55.159 55.803 -0.373 0.000 0.720 46 Q CB 1.384 30.044 28.738 -0.130 0.000 1.215 46 Q HN 0.921 nan 8.270 nan 0.000 0.500 47 K N 0.041 120.033 120.400 -0.681 0.000 2.281 47 K HA -0.064 4.257 4.320 0.001 0.000 0.203 47 K C 0.568 177.070 176.600 -0.164 0.000 1.046 47 K CA 1.179 57.191 56.287 -0.458 0.000 0.938 47 K CB 0.344 32.716 32.500 -0.213 0.000 0.737 47 K HN 0.096 nan 8.250 nan 0.000 0.458 48 N N 0.907 119.528 118.700 -0.131 0.000 2.235 48 N HA 0.063 4.803 4.740 0.001 0.000 0.209 48 N C -0.478 175.000 175.510 -0.054 0.000 1.122 48 N CA -0.277 52.734 53.050 -0.066 0.000 0.845 48 N CB 0.270 38.728 38.487 -0.049 0.000 1.004 48 N HN 0.134 nan 8.380 nan 0.000 0.499 49 L N 1.761 122.952 121.223 -0.054 0.000 2.499 49 L HA 0.060 4.401 4.340 0.001 0.000 0.273 49 L C 0.123 176.983 176.870 -0.017 0.000 1.195 49 L CA 0.583 55.416 54.840 -0.011 0.000 0.882 49 L CB 0.169 42.261 42.059 0.056 0.000 1.133 49 L HN -0.016 nan 8.230 nan 0.000 0.483 50 R N 4.854 125.310 120.500 -0.073 0.000 2.803 50 R HA 0.654 4.994 4.340 0.001 0.000 0.276 50 R C -1.545 174.605 176.300 -0.249 0.000 0.978 50 R CA -0.647 55.380 56.100 -0.121 0.000 0.939 50 R CB 2.086 32.326 30.300 -0.100 0.000 1.179 50 R HN 0.637 nan 8.270 nan 0.000 0.472 51 F N 0.410 120.063 119.950 -0.494 0.000 2.608 51 F HA 0.147 4.674 4.527 0.000 0.000 0.309 51 F C -0.189 175.401 175.800 -0.350 0.000 1.103 51 F CA -0.248 57.364 58.000 -0.646 0.000 0.954 51 F CB 1.982 40.204 39.000 -1.296 0.000 1.267 51 F HN 0.762 nan 8.300 nan 0.000 0.444 52 S N 2.380 117.407 115.700 -1.123 0.000 3.521 52 S HA -0.126 4.344 4.470 0.001 0.000 0.362 52 S C 0.830 175.198 174.600 -0.388 0.000 1.044 52 S CA 1.391 59.105 58.200 -0.810 0.000 1.091 52 S CB -2.417 60.236 63.200 -0.912 0.000 0.908 52 S HN 2.741 nan 8.310 nan 0.000 0.473 53 G N -1.384 107.245 108.800 -0.286 0.000 2.159 53 G HA2 -0.021 3.939 3.960 0.001 0.000 0.256 53 G HA3 -0.021 3.939 3.960 0.001 0.000 0.256 53 G C 0.209 175.032 174.900 -0.128 0.000 0.977 53 G CA 0.697 45.694 45.100 -0.172 0.000 0.652 53 G HN 2.514 nan 8.290 nan 0.000 0.531 54 S N -1.661 113.960 115.700 -0.132 0.000 2.618 54 S HA 0.595 5.065 4.470 0.001 0.000 0.277 54 S C 0.258 174.826 174.600 -0.053 0.000 1.138 54 S CA 0.091 58.245 58.200 -0.076 0.000 0.844 54 S CB 1.673 64.838 63.200 -0.058 0.000 1.127 54 S HN 0.276 nan 8.310 nan 0.000 0.474 55 N N 0.369 119.056 118.700 -0.021 0.000 2.370 55 N HA 0.013 4.754 4.740 0.001 0.000 0.198 55 N C -0.412 175.123 175.510 0.041 0.000 1.156 55 N CA -0.105 52.948 53.050 0.004 0.000 0.839 55 N CB 0.060 38.549 38.487 0.005 0.000 0.989 55 N HN 0.559 nan 8.380 nan 0.000 0.468 56 E N 0.514 120.739 120.200 0.043 0.000 2.436 56 E HA -0.005 4.346 4.350 0.001 0.000 0.262 56 E C 0.420 177.096 176.600 0.126 0.000 1.063 56 E CA -0.018 56.426 56.400 0.074 0.000 0.944 56 E CB 0.472 30.210 29.700 0.063 0.000 0.950 56 E HN 0.256 nan 8.360 nan 0.000 0.444 57 G N 1.709 110.585 108.800 0.127 0.000 2.109 57 G HA2 0.030 3.990 3.960 0.001 0.000 0.249 57 G HA3 0.030 3.990 3.960 0.001 0.000 0.249 57 G C -0.699 174.325 174.900 0.207 0.000 1.126 57 G CA 0.531 45.719 45.100 0.147 0.000 0.923 57 G HN 0.443 nan 8.290 nan 0.000 0.439 58 Y N 1.344 121.660 120.300 0.027 0.000 2.558 58 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 58 Y C -0.875 175.000 175.900 -0.041 0.000 1.125 58 Y CA -1.393 56.696 58.100 -0.018 0.000 1.039 58 Y CB 1.276 39.732 38.460 -0.007 0.000 1.331 58 Y HN 0.650 nan 8.280 nan 0.000 0.456 59 C N 5.579 124.340 119.300 -0.898 0.000 2.441 59 C HA 0.645 5.105 4.460 0.001 0.000 0.318 59 C C -1.227 173.190 174.990 -0.955 0.000 1.222 59 C CA -0.848 57.747 59.018 -0.705 0.000 1.474 59 C CB 0.451 27.953 27.740 -0.397 0.000 2.125 59 C HN 0.695 nan 8.230 nan 0.000 0.479 60 F N 3.113 122.680 119.950 -0.638 0.000 2.482 60 F HA 0.780 5.307 4.527 0.000 0.000 0.331 60 F C -0.790 174.876 175.800 -0.224 0.000 1.115 60 F CA -0.653 57.146 58.000 -0.335 0.000 0.955 60 F CB 1.127 40.098 39.000 -0.049 0.000 1.136 60 F HN 0.360 nan 8.300 nan 0.000 0.452 61 V N 6.894 126.220 119.914 -0.979 0.000 2.448 61 V HA 0.501 4.621 4.120 0.001 0.000 0.295 61 V C -0.560 174.856 176.094 -1.131 0.000 1.025 61 V CA -0.848 60.950 62.300 -0.837 0.000 0.859 61 V CB 1.687 33.196 31.823 -0.524 0.000 0.988 61 V HN 0.753 nan 8.190 nan 0.000 0.431 62 R N 4.110 124.129 120.500 -0.803 0.000 2.310 62 R HA 0.629 4.969 4.340 0.001 0.000 0.324 62 R C -1.436 174.666 176.300 -0.331 0.000 0.955 62 R CA -0.678 55.109 56.100 -0.523 0.000 0.830 62 R CB 1.186 31.353 30.300 -0.222 0.000 1.154 62 R HN 0.591 nan 8.270 nan 0.000 0.458 63 L N 4.223 125.228 121.223 -0.362 0.000 2.276 63 L HA 0.451 4.791 4.340 0.001 0.000 0.286 63 L C -1.128 175.686 176.870 -0.094 0.000 1.024 63 L CA 0.171 54.872 54.840 -0.232 0.000 0.826 63 L CB 1.926 43.803 42.059 -0.303 0.000 1.211 63 L HN 0.590 nan 8.230 nan 0.000 0.422 64 T N 3.278 117.813 114.554 -0.032 0.000 2.794 64 T HA 0.628 4.979 4.350 0.001 0.000 0.280 64 T C -0.524 174.164 174.700 -0.019 0.000 0.987 64 T CA -0.464 61.646 62.100 0.016 0.000 0.993 64 T CB 1.291 70.206 68.868 0.079 0.000 0.939 64 T HN 0.603 nan 8.240 nan 0.000 0.449 65 S N 1.936 117.618 115.700 -0.031 0.000 2.546 65 S HA 0.570 5.040 4.470 0.001 0.000 0.274 65 S C -0.693 173.836 174.600 -0.119 0.000 1.121 65 S CA -0.818 57.322 58.200 -0.100 0.000 0.887 65 S CB 0.725 63.886 63.200 -0.066 0.000 1.094 65 S HN 0.614 nan 8.310 nan 0.000 0.474 66 I N 4.328 124.776 120.570 -0.205 0.000 2.293 66 I HA 0.443 4.613 4.170 0.001 0.000 0.299 66 I C 1.052 177.085 176.117 -0.139 0.000 1.153 66 I CA 0.597 61.795 61.300 -0.169 0.000 1.302 66 I CB -0.583 37.273 38.000 -0.239 0.000 1.460 66 I HN 0.958 nan 8.210 nan 0.000 0.552 67 G N 3.696 112.444 108.800 -0.086 0.000 2.795 67 G HA2 0.133 4.093 3.960 0.001 0.000 0.664 67 G HA3 0.133 4.093 3.960 0.001 0.000 0.664 67 G C 0.542 175.393 174.900 -0.080 0.000 1.381 67 G CA -0.338 44.715 45.100 -0.078 0.000 0.853 67 G HN 1.331 nan 8.290 nan 0.000 0.545 68 G N -1.743 107.012 108.800 -0.075 0.000 2.159 68 G HA2 -0.067 3.893 3.960 0.001 0.000 0.256 68 G HA3 -0.067 3.893 3.960 0.001 0.000 0.256 68 G C 0.396 175.254 174.900 -0.070 0.000 0.977 68 G CA 0.743 45.798 45.100 -0.076 0.000 0.652 68 G HN 1.652 nan 8.290 nan 0.000 0.531 69 I N 2.106 122.642 120.570 -0.056 0.000 2.291 69 I HA 0.429 4.600 4.170 0.001 0.000 0.292 69 I C 0.294 176.356 176.117 -0.092 0.000 1.064 69 I CA -0.612 60.651 61.300 -0.062 0.000 1.269 69 I CB -0.199 37.802 38.000 0.001 0.000 1.418 69 I HN 0.546 nan 8.210 nan 0.000 0.485 70 N N 4.498 123.108 118.700 -0.150 0.000 3.046 70 N HA 0.293 5.034 4.740 0.001 0.000 0.243 70 N C 0.415 175.814 175.510 -0.186 0.000 1.452 70 N CA -0.952 52.017 53.050 -0.135 0.000 0.882 70 N CB 1.231 39.659 38.487 -0.098 0.000 1.425 70 N HN 0.229 nan 8.380 nan 0.000 0.517 71 R N -0.035 120.379 120.500 -0.143 0.000 2.094 71 R HA -0.178 4.163 4.340 0.001 0.000 0.239 71 R C 1.486 177.690 176.300 -0.160 0.000 1.137 71 R CA 2.443 58.455 56.100 -0.147 0.000 0.943 71 R CB -0.614 29.630 30.300 -0.095 0.000 0.850 71 R HN 0.690 nan 8.270 nan 0.000 0.433 72 S N 0.299 115.924 115.700 -0.125 0.000 2.356 72 S HA -0.119 4.351 4.470 0.001 0.000 0.223 72 S C 1.618 176.139 174.600 -0.131 0.000 1.032 72 S CA 1.560 59.695 58.200 -0.108 0.000 1.005 72 S CB -0.226 62.926 63.200 -0.081 0.000 0.867 72 S HN 0.427 nan 8.310 nan 0.000 0.449 73 N N 2.208 120.817 118.700 -0.153 0.000 2.106 73 N HA -0.016 4.724 4.740 0.001 0.000 0.188 73 N C 1.510 176.861 175.510 -0.264 0.000 1.029 73 N CA 1.315 54.268 53.050 -0.161 0.000 0.848 73 N CB -0.966 37.437 38.487 -0.139 0.000 1.007 73 N HN 0.422 nan 8.380 nan 0.000 0.423 74 N N 0.282 118.695 118.700 -0.478 0.000 2.069 74 N HA -0.109 4.631 4.740 0.001 0.000 0.191 74 N C 1.768 176.962 175.510 -0.528 0.000 1.031 74 N CA 0.879 53.317 53.050 -1.020 0.000 0.852 74 N CB -0.766 37.016 38.487 -1.175 0.000 1.018 74 N HN 0.142 nan 8.380 nan 0.000 0.423 75 S N -0.115 115.414 115.700 -0.285 0.000 2.356 75 S HA -0.130 4.341 4.470 0.001 0.000 0.223 75 S C 2.137 176.698 174.600 -0.064 0.000 1.032 75 S CA 1.753 59.877 58.200 -0.127 0.000 1.005 75 S CB -0.536 62.606 63.200 -0.097 0.000 0.867 75 S HN 0.375 nan 8.310 nan 0.000 0.449 76 S N 0.366 116.023 115.700 -0.072 0.000 2.368 76 S HA 0.040 4.510 4.470 0.001 0.000 0.225 76 S C 1.879 176.483 174.600 0.006 0.000 1.030 76 S CA 1.290 59.471 58.200 -0.032 0.000 0.999 76 S CB -0.516 62.660 63.200 -0.040 0.000 0.844 76 S HN 0.571 nan 8.310 nan 0.000 0.459 77 L N 0.981 122.221 121.223 0.027 0.000 2.109 77 L HA 0.010 4.351 4.340 0.001 0.000 0.207 77 L C 2.945 179.914 176.870 0.165 0.000 1.086 77 L CA 0.976 55.884 54.840 0.114 0.000 0.760 77 L CB -0.694 41.498 42.059 0.222 0.000 0.910 77 L HN 0.417 nan 8.230 nan 0.000 0.437 78 A N 0.217 123.174 122.820 0.228 0.000 1.892 78 A HA -0.337 3.983 4.320 0.001 0.000 0.218 78 A C 1.946 179.581 177.584 0.085 0.000 1.188 78 A CA 2.432 54.586 52.037 0.195 0.000 0.631 78 A CB -0.750 18.361 19.000 0.186 0.000 0.822 78 A HN 0.462 nan 8.150 nan 0.000 0.447 79 D N -0.927 119.506 120.400 0.056 0.000 2.084 79 D HA -0.139 4.502 4.640 0.001 0.000 0.194 79 D C 1.999 178.317 176.300 0.030 0.000 0.990 79 D CA 1.766 55.787 54.000 0.035 0.000 0.826 79 D CB -0.105 40.707 40.800 0.021 0.000 0.971 79 D HN 0.462 nan 8.370 nan 0.000 0.453 80 K N -0.286 120.131 120.400 0.029 0.000 2.026 80 K HA -0.070 4.250 4.320 0.001 0.000 0.208 80 K C 2.321 178.931 176.600 0.016 0.000 1.048 80 K CA 1.117 57.417 56.287 0.021 0.000 0.929 80 K CB -0.128 32.383 32.500 0.017 0.000 0.713 80 K HN 0.268 nan 8.250 nan 0.000 0.439 81 I N 0.740 121.317 120.570 0.011 0.000 2.252 81 I HA -0.242 3.928 4.170 0.001 0.000 0.245 81 I C 2.111 178.214 176.117 -0.022 0.000 1.102 81 I CA 1.181 62.469 61.300 -0.020 0.000 1.385 81 I CB -0.415 37.555 38.000 -0.050 0.000 1.064 81 I HN 0.185 nan 8.210 nan 0.000 0.414 82 T N 0.514 115.063 114.554 -0.009 0.000 2.746 82 T HA -0.237 4.113 4.350 0.001 0.000 0.267 82 T C 1.929 176.636 174.700 0.011 0.000 1.039 82 T CA 1.416 63.511 62.100 -0.008 0.000 1.142 82 T CB -0.189 68.684 68.868 0.008 0.000 0.866 82 T HN 0.299 nan 8.240 nan 0.000 0.444 83 K N 0.710 121.124 120.400 0.023 0.000 2.057 83 K HA -0.027 4.294 4.320 0.001 0.000 0.207 83 K C 2.243 178.881 176.600 0.063 0.000 1.049 83 K CA 1.164 57.473 56.287 0.037 0.000 0.931 83 K CB -0.297 32.224 32.500 0.035 0.000 0.714 83 K HN 0.299 nan 8.250 nan 0.000 0.440 84 I N 1.223 121.832 120.570 0.065 0.000 2.179 84 I HA -0.317 3.853 4.170 0.001 0.000 0.242 84 I C 2.214 178.419 176.117 0.147 0.000 1.088 84 I CA 1.150 62.522 61.300 0.119 0.000 1.357 84 I CB -0.190 37.822 38.000 0.019 0.000 1.051 84 I HN 0.188 nan 8.210 nan 0.000 0.409 85 L N -0.410 120.845 121.223 0.054 0.000 2.046 85 L HA -0.225 4.115 4.340 0.001 0.000 0.208 85 L C 2.750 179.660 176.870 0.068 0.000 1.077 85 L CA 1.477 56.342 54.840 0.042 0.000 0.747 85 L CB -0.631 41.407 42.059 -0.036 0.000 0.896 85 L HN 0.252 nan 8.230 nan 0.000 0.432 86 S N 0.053 115.783 115.700 0.050 0.000 2.356 86 S HA -0.179 4.291 4.470 0.001 0.000 0.223 86 S C 1.862 176.493 174.600 0.052 0.000 1.032 86 S CA 1.626 59.852 58.200 0.045 0.000 1.005 86 S CB -0.186 63.034 63.200 0.033 0.000 0.867 86 S HN 0.412 nan 8.310 nan 0.000 0.449 87 N N 0.825 119.564 118.700 0.066 0.000 2.084 87 N HA -0.049 4.691 4.740 0.001 0.000 0.190 87 N C 1.690 177.178 175.510 -0.036 0.000 1.030 87 N CA 1.552 54.608 53.050 0.010 0.000 0.849 87 N CB -0.689 37.803 38.487 0.007 0.000 1.012 87 N HN 0.619 nan 8.380 nan 0.000 0.423 88 H N -0.911 118.175 119.070 0.026 0.000 2.415 88 H HA 0.123 4.679 4.556 0.001 0.000 0.297 88 H C 1.097 176.455 175.328 0.050 0.000 1.048 88 H CA 0.700 56.770 56.048 0.036 0.000 1.365 88 H CB 0.473 30.262 29.762 0.045 0.000 1.421 88 H HN 0.074 nan 8.280 nan 0.000 0.533 89 L N -1.038 120.288 121.223 0.173 0.000 2.609 89 L HA 0.223 4.564 4.340 0.001 0.000 0.230 89 L C 1.692 178.616 176.870 0.090 0.000 1.087 89 L CA 0.932 55.856 54.840 0.140 0.000 0.874 89 L CB 0.353 42.499 42.059 0.145 0.000 1.114 89 L HN 0.402 nan 8.230 nan 0.000 0.488 90 G N -0.132 108.708 108.800 0.067 0.000 2.162 90 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 90 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 90 G C 0.472 175.402 174.900 0.050 0.000 0.976 90 G CA 0.355 45.484 45.100 0.049 0.000 0.655 90 G HN 0.183 nan 8.290 nan 0.000 0.533 91 V N 0.950 120.893 119.914 0.049 0.000 2.740 91 V HA 0.392 4.512 4.120 0.001 0.000 0.303 91 V C 0.832 176.948 176.094 0.036 0.000 1.054 91 V CA -0.324 62.000 62.300 0.039 0.000 1.106 91 V CB 0.802 32.627 31.823 0.005 0.000 0.957 91 V HN 0.262 nan 8.190 nan 0.000 0.486 92 K N 7.032 127.461 120.400 0.049 0.000 2.298 92 K HA 0.240 4.560 4.320 0.001 0.000 0.280 92 K C -1.731 174.895 176.600 0.044 0.000 1.032 92 K CA -1.566 54.752 56.287 0.051 0.000 0.958 92 K CB 0.897 33.438 32.500 0.068 0.000 0.978 92 K HN 0.449 nan 8.250 nan 0.000 0.472 93 P HA -0.206 nan 4.420 nan 0.000 0.216 93 P C 0.910 178.245 177.300 0.058 0.000 1.150 93 P CA 1.498 64.621 63.100 0.038 0.000 0.843 93 P CB 0.088 31.814 31.700 0.043 0.000 0.787 94 R N -0.247 120.305 120.500 0.086 0.000 2.328 94 R HA 0.001 4.341 4.340 0.001 0.000 0.207 94 R C 1.052 177.458 176.300 0.175 0.000 1.056 94 R CA 0.900 57.080 56.100 0.134 0.000 1.016 94 R CB -0.473 29.907 30.300 0.135 0.000 0.872 94 R HN 0.133 nan 8.270 nan 0.000 0.471 95 R N 1.009 121.581 120.500 0.119 0.000 2.865 95 R HA 0.288 4.629 4.340 0.001 0.000 0.370 95 R C -1.258 174.956 176.300 -0.143 0.000 1.168 95 R CA -0.249 55.931 56.100 0.132 0.000 1.058 95 R CB 1.719 32.188 30.300 0.281 0.000 1.419 95 R HN -0.038 nan 8.270 nan 0.000 0.580 96 V N 1.638 121.451 119.914 -0.168 0.000 2.443 96 V HA 0.321 4.441 4.120 0.001 0.000 0.293 96 V C -0.973 175.090 176.094 -0.052 0.000 1.021 96 V CA -0.893 61.262 62.300 -0.242 0.000 0.848 96 V CB 1.684 33.430 31.823 -0.128 0.000 0.998 96 V HN 0.167 nan 8.190 nan 0.000 0.424 97 Y N 4.846 124.976 120.300 -0.282 0.000 2.360 97 Y HA 0.686 5.237 4.550 0.001 0.000 0.337 97 Y C 0.082 175.880 175.900 -0.170 0.000 1.039 97 Y CA -1.749 56.305 58.100 -0.076 0.000 1.109 97 Y CB 1.901 40.465 38.460 0.172 0.000 1.201 97 Y HN 0.463 nan 8.280 nan 0.000 0.458 98 I N 3.177 123.703 120.570 -0.073 0.000 2.478 98 I HA 0.292 4.462 4.170 0.001 0.000 0.287 98 I C -0.470 175.423 176.117 -0.372 0.000 1.042 98 I CA -0.789 60.290 61.300 -0.369 0.000 1.067 98 I CB 2.195 39.958 38.000 -0.395 0.000 1.233 98 I HN 0.468 nan 8.210 nan 0.000 0.431 99 E N 6.026 125.929 120.200 -0.496 0.000 2.166 99 E HA 0.510 4.861 4.350 0.001 0.000 0.275 99 E C -1.667 174.663 176.600 -0.449 0.000 0.941 99 E CA -0.608 55.635 56.400 -0.262 0.000 0.784 99 E CB 1.318 31.015 29.700 -0.005 0.000 1.115 99 E HN 0.354 nan 8.360 nan 0.000 0.399 100 F N 3.525 123.443 119.950 -0.054 0.000 2.427 100 F HA 0.481 5.008 4.527 0.001 0.000 0.346 100 F C 0.314 176.101 175.800 -0.023 0.000 1.120 100 F CA -0.895 57.075 58.000 -0.049 0.000 1.033 100 F CB 1.258 40.228 39.000 -0.050 0.000 1.126 100 F HN 0.175 nan 8.300 nan 0.000 0.462 101 R N 1.675 122.251 120.500 0.126 0.000 2.513 101 R HA 0.296 4.636 4.340 0.001 0.000 0.301 101 R C -1.430 174.916 176.300 0.076 0.000 0.968 101 R CA -0.924 55.228 56.100 0.088 0.000 0.872 101 R CB 1.956 32.295 30.300 0.066 0.000 1.177 101 R HN 0.532 nan 8.270 nan 0.000 0.444 102 D N 0.849 121.287 120.400 0.063 0.000 2.225 102 D HA 0.326 4.967 4.640 0.001 0.000 0.249 102 D C -0.876 175.456 176.300 0.053 0.000 1.052 102 D CA -0.212 53.812 54.000 0.040 0.000 0.909 102 D CB 1.322 42.138 40.800 0.027 0.000 1.186 102 D HN 0.408 nan 8.370 nan 0.000 0.431 103 C N 2.642 121.969 119.300 0.045 0.000 2.686 103 C HA 0.660 5.121 4.460 0.001 0.000 0.318 103 C C -0.155 174.880 174.990 0.074 0.000 1.160 103 C CA -0.521 58.551 59.018 0.090 0.000 1.396 103 C CB 0.424 28.260 27.740 0.160 0.000 1.924 103 C HN 0.687 nan 8.230 nan 0.000 0.471 104 S N 4.062 119.821 115.700 0.098 0.000 2.580 104 S HA 0.488 4.958 4.470 0.001 0.000 0.274 104 S C 1.082 175.770 174.600 0.146 0.000 1.329 104 S CA 0.268 58.523 58.200 0.091 0.000 1.036 104 S CB 1.523 64.771 63.200 0.080 0.000 0.919 104 S HN 1.601 nan 8.310 nan 0.000 0.515 105 A N 1.705 124.601 122.820 0.128 0.000 1.940 105 A HA -0.149 4.171 4.320 0.001 0.000 0.219 105 A C 2.208 179.943 177.584 0.252 0.000 1.176 105 A CA 1.735 53.895 52.037 0.206 0.000 0.631 105 A CB -1.064 18.025 19.000 0.147 0.000 0.814 105 A HN 0.975 nan 8.150 nan 0.000 0.446 106 Q N -0.520 119.381 119.800 0.168 0.000 2.364 106 Q HA -0.109 4.231 4.340 0.001 0.000 0.207 106 Q C 0.253 176.336 176.000 0.137 0.000 0.970 106 Q CA 1.100 56.985 55.803 0.137 0.000 0.888 106 Q CB -0.011 28.782 28.738 0.093 0.000 0.951 106 Q HN 0.584 nan 8.270 nan 0.000 0.469 107 N N -0.406 118.399 118.700 0.175 0.000 2.321 107 N HA 0.154 4.894 4.740 0.001 0.000 0.242 107 N C -1.584 174.065 175.510 0.233 0.000 1.141 107 N CA 0.155 53.301 53.050 0.159 0.000 0.864 107 N CB 0.515 39.085 38.487 0.139 0.000 1.100 107 N HN 0.094 nan 8.380 nan 0.000 0.510 108 F N 0.481 120.499 119.950 0.112 0.000 2.588 108 F HA 0.600 5.127 4.527 0.000 0.000 0.318 108 F C -1.215 174.618 175.800 0.056 0.000 1.155 108 F CA -0.951 57.132 58.000 0.138 0.000 0.967 108 F CB 1.383 40.541 39.000 0.262 0.000 1.236 108 F HN -0.120 nan 8.300 nan 0.000 0.455 109 A N 5.085 127.837 122.820 -0.112 0.000 2.355 109 A HA 0.836 5.156 4.320 0.001 0.000 0.324 109 A C -2.123 175.355 177.584 -0.178 0.000 1.117 109 A CA -0.608 51.328 52.037 -0.168 0.000 0.785 109 A CB 1.237 20.139 19.000 -0.163 0.000 1.254 109 A HN 0.793 nan 8.150 nan 0.000 0.453 110 F N 1.616 121.265 119.950 -0.502 0.000 2.574 110 F HA 0.490 5.018 4.527 0.000 0.000 0.313 110 F C 0.727 176.373 175.800 -0.255 0.000 1.130 110 F CA 0.430 58.196 58.000 -0.390 0.000 0.936 110 F CB 2.009 40.634 39.000 -0.624 0.000 1.219 110 F HN 0.939 nan 8.300 nan 0.000 0.445 111 S N 4.163 119.334 115.700 -0.881 0.000 3.533 111 S HA -0.165 4.306 4.470 0.001 0.000 0.347 111 S C 1.014 175.387 174.600 -0.377 0.000 1.101 111 S CA 1.697 59.453 58.200 -0.741 0.000 1.009 111 S CB -1.751 60.827 63.200 -1.036 0.000 0.916 111 S HN 2.588 nan 8.310 nan 0.000 0.496 112 G N -1.394 107.243 108.800 -0.271 0.000 2.179 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 112 G C -0.006 174.810 174.900 -0.139 0.000 0.977 112 G CA 0.446 45.442 45.100 -0.174 0.000 0.641 112 G HN 1.436 nan 8.290 nan 0.000 0.533 113 S N -0.195 115.411 115.700 -0.157 0.000 2.526 113 S HA 0.700 5.171 4.470 0.001 0.000 0.293 113 S C 0.274 174.811 174.600 -0.105 0.000 1.092 113 S CA -0.832 57.309 58.200 -0.098 0.000 0.980 113 S CB 1.788 64.950 63.200 -0.063 0.000 1.048 113 S HN 0.469 nan 8.310 nan 0.000 0.483 114 L N 2.602 123.803 121.223 -0.036 0.000 2.485 114 L HA 0.242 4.583 4.340 0.001 0.000 0.275 114 L C 0.072 176.992 176.870 0.083 0.000 1.207 114 L CA 0.090 54.942 54.840 0.019 0.000 0.855 114 L CB -0.038 42.061 42.059 0.066 0.000 1.114 114 L HN 0.612 nan 8.230 nan 0.000 0.485 115 F N 1.057 121.125 119.950 0.196 0.000 2.490 115 F HA 0.370 4.897 4.527 0.001 0.000 0.336 115 F C 1.258 177.129 175.800 0.118 0.000 1.178 115 F CA 0.964 59.071 58.000 0.178 0.000 1.301 115 F CB 0.757 39.871 39.000 0.190 0.000 1.175 115 F HN 0.701 nan 8.300 nan 0.000 0.593 116 G N 1.547 110.555 108.800 0.347 0.000 2.757 116 G HA2 -0.212 3.748 3.960 0.001 0.000 0.638 116 G HA3 -0.212 3.748 3.960 0.001 0.000 0.638 116 G C -0.230 174.754 174.900 0.140 0.000 1.344 116 G CA -0.339 44.869 45.100 0.180 0.000 0.855 116 G HN 0.621 nan 8.290 nan 0.000 0.537 117 L N 0.018 121.297 121.223 0.093 0.000 2.347 117 L HA 0.415 4.755 4.340 0.001 0.000 0.196 117 L C 1.202 178.108 176.870 0.060 0.000 1.072 117 L CA 1.049 55.932 54.840 0.072 0.000 0.817 117 L CB -0.161 41.931 42.059 0.054 0.000 1.029 117 L HN 1.164 nan 8.230 nan 0.000 0.478 118 E N 0.000 120.232 120.200 0.053 0.000 2.725 118 E HA 0.000 4.350 4.350 0.001 0.000 0.291 118 E CA 0.000 56.427 56.400 0.044 0.000 0.976 118 E CB 0.000 29.728 29.700 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440