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 3h9d_1_B DATA FIRST_RESID 3 DATA SEQUENCE KDSKYKMSHT FESRQSDAAK VRERHPDRLP IICEKVYNSD IGELDRCKFL DATA SEQUENCE VPSDLTVGQF VSVLRKRVQL EAESALFVYT NDTVLPSSAQ MADIYSKYKD DATA SEQUENCE EDGFLYMKYS GEATFG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.562 176.600 -0.064 0.000 0.988 3 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 3 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 4 D N -0.437 119.931 120.400 -0.054 0.000 2.449 4 D HA 0.431 5.071 4.640 0.000 0.000 0.250 4 D C -0.344 175.965 176.300 0.014 0.000 1.050 4 D CA -0.464 53.518 54.000 -0.029 0.000 1.024 4 D CB 1.908 42.684 40.800 -0.041 0.000 1.218 4 D HN 0.107 nan 8.370 nan 0.000 0.566 5 S N 0.051 115.761 115.700 0.017 0.000 2.416 5 S HA 0.086 4.556 4.470 0.000 0.000 0.287 5 S C 1.066 175.745 174.600 0.132 0.000 1.139 5 S CA -0.357 57.899 58.200 0.093 0.000 1.058 5 S CB 0.260 63.502 63.200 0.070 0.000 0.967 5 S HN 0.258 nan 8.310 nan 0.000 0.495 6 K N 3.525 124.018 120.400 0.155 0.000 2.063 6 K HA -0.164 4.156 4.320 0.000 0.000 0.208 6 K C 1.401 178.129 176.600 0.212 0.000 1.048 6 K CA 1.743 58.122 56.287 0.155 0.000 0.928 6 K CB -0.304 32.285 32.500 0.148 0.000 0.713 6 K HN 0.817 nan 8.250 nan 0.000 0.442 7 Y N 1.913 122.311 120.300 0.163 0.000 2.165 7 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 7 Y C 1.971 178.023 175.900 0.252 0.000 1.155 7 Y CA 1.645 59.861 58.100 0.192 0.000 1.164 7 Y CB 0.143 38.639 38.460 0.060 0.000 0.978 7 Y HN -0.062 nan 8.280 nan 0.000 0.513 8 K N -0.554 120.050 120.400 0.339 0.000 2.097 8 K HA -0.195 4.125 4.320 0.000 0.000 0.205 8 K C 2.096 178.788 176.600 0.153 0.000 1.050 8 K CA 1.794 58.225 56.287 0.240 0.000 0.938 8 K CB -0.216 32.357 32.500 0.121 0.000 0.718 8 K HN 0.395 nan 8.250 nan 0.000 0.442 9 M N 0.311 119.980 119.600 0.114 0.000 2.159 9 M HA -0.144 4.336 4.480 0.000 0.000 0.263 9 M C 2.007 178.322 176.300 0.025 0.000 1.063 9 M CA 1.743 57.087 55.300 0.072 0.000 1.110 9 M CB -0.016 32.618 32.600 0.057 0.000 1.374 9 M HN 0.091 nan 8.290 nan 0.000 0.411 10 S N -1.933 113.766 115.700 -0.001 0.000 2.556 10 S HA 0.120 4.590 4.470 0.000 0.000 0.216 10 S C 0.294 174.650 174.600 -0.405 0.000 0.970 10 S CA -0.420 57.688 58.200 -0.154 0.000 0.912 10 S CB -0.186 62.926 63.200 -0.147 0.000 0.790 10 S HN 0.398 nan 8.310 nan 0.000 0.504 11 H N 0.826 119.752 119.070 -0.241 0.000 2.679 11 H HA 0.349 4.906 4.556 0.000 0.000 0.360 11 H C -0.694 174.532 175.328 -0.169 0.000 1.105 11 H CA -0.660 55.230 56.048 -0.264 0.000 1.196 11 H CB 1.727 31.196 29.762 -0.488 0.000 1.636 11 H HN 0.062 nan 8.280 nan 0.000 0.531 12 T N 3.465 117.929 114.554 -0.151 0.000 2.919 12 T HA 0.009 4.360 4.350 0.000 0.000 0.302 12 T C 1.624 176.163 174.700 -0.267 0.000 1.031 12 T CA -0.198 61.622 62.100 -0.465 0.000 1.127 12 T CB 0.109 68.621 68.868 -0.593 0.000 0.952 12 T HN 0.409 nan 8.240 nan 0.000 0.540 13 F N 1.511 121.531 119.950 0.116 0.000 2.045 13 F HA -0.222 4.306 4.527 0.000 0.000 0.297 13 F C 2.460 178.339 175.800 0.131 0.000 1.114 13 F CA 1.662 59.740 58.000 0.130 0.000 1.207 13 F CB -0.754 38.300 39.000 0.089 0.000 0.964 13 F HN 0.664 nan 8.300 nan 0.000 0.486 14 E N 1.721 121.998 120.200 0.129 0.000 2.358 14 E HA -0.134 4.216 4.350 0.000 0.000 0.195 14 E C 1.890 178.531 176.600 0.068 0.000 1.010 14 E CA 1.234 57.708 56.400 0.124 0.000 0.856 14 E CB -0.438 29.339 29.700 0.127 0.000 0.795 14 E HN 0.587 nan 8.360 nan 0.000 0.504 15 S N 0.691 116.403 115.700 0.020 0.000 2.395 15 S HA -0.028 4.442 4.470 0.000 0.000 0.225 15 S C 2.130 176.831 174.600 0.169 0.000 1.027 15 S CA 0.376 58.616 58.200 0.067 0.000 0.965 15 S CB -0.213 63.004 63.200 0.028 0.000 0.812 15 S HN 0.166 nan 8.310 nan 0.000 0.482 16 R N 1.016 121.657 120.500 0.235 0.000 2.070 16 R HA -0.043 4.297 4.340 0.000 0.000 0.233 16 R C 2.798 179.263 176.300 0.274 0.000 1.137 16 R CA 1.835 58.184 56.100 0.414 0.000 0.945 16 R CB -0.474 30.128 30.300 0.503 0.000 0.845 16 R HN 0.590 nan 8.270 nan 0.000 0.430 17 Q N -0.156 119.759 119.800 0.190 0.000 2.084 17 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 17 Q C 2.102 178.126 176.000 0.040 0.000 0.978 17 Q CA 1.978 57.839 55.803 0.096 0.000 0.844 17 Q CB -0.070 28.737 28.738 0.116 0.000 0.898 17 Q HN 0.229 nan 8.270 nan 0.000 0.426 18 S N -0.025 115.715 115.700 0.068 0.000 2.383 18 S HA -0.172 4.298 4.470 0.000 0.000 0.227 18 S C 1.582 176.207 174.600 0.043 0.000 1.026 18 S CA 1.510 59.739 58.200 0.049 0.000 0.981 18 S CB -0.350 62.885 63.200 0.058 0.000 0.818 18 S HN 0.495 nan 8.310 nan 0.000 0.472 19 D N 1.067 121.517 120.400 0.083 0.000 2.097 19 D HA 0.035 4.675 4.640 0.000 0.000 0.197 19 D C 2.099 178.382 176.300 -0.028 0.000 0.984 19 D CA 1.407 55.475 54.000 0.113 0.000 0.826 19 D CB -0.556 40.425 40.800 0.302 0.000 0.973 19 D HN 0.431 nan 8.370 nan 0.000 0.460 20 A N 0.749 123.405 122.820 -0.274 0.000 1.877 20 A HA -0.005 4.315 4.320 0.000 0.000 0.216 20 A C 2.407 179.865 177.584 -0.210 0.000 1.186 20 A CA 2.546 54.263 52.037 -0.534 0.000 0.620 20 A CB -1.055 17.465 19.000 -0.801 0.000 0.822 20 A HN 0.305 nan 8.150 nan 0.000 0.443 21 A N -0.475 122.278 122.820 -0.112 0.000 1.933 21 A HA -0.135 4.185 4.320 0.000 0.000 0.218 21 A C 2.110 179.680 177.584 -0.023 0.000 1.175 21 A CA 1.724 53.733 52.037 -0.047 0.000 0.628 21 A CB -0.392 18.596 19.000 -0.020 0.000 0.814 21 A HN 0.542 nan 8.150 nan 0.000 0.444 22 K N -0.506 119.888 120.400 -0.010 0.000 2.026 22 K HA -0.079 4.241 4.320 0.000 0.000 0.208 22 K C 1.916 178.532 176.600 0.026 0.000 1.048 22 K CA 1.425 57.719 56.287 0.012 0.000 0.929 22 K CB -0.430 32.090 32.500 0.033 0.000 0.713 22 K HN 0.290 nan 8.250 nan 0.000 0.439 23 V N 1.584 121.518 119.914 0.033 0.000 2.343 23 V HA -0.234 3.886 4.120 0.000 0.000 0.247 23 V C 2.392 178.525 176.094 0.064 0.000 1.051 23 V CA 1.563 63.912 62.300 0.081 0.000 1.036 23 V CB -0.395 31.462 31.823 0.056 0.000 0.654 23 V HN 0.283 nan 8.190 nan 0.000 0.451 24 R N -0.299 120.199 120.500 -0.003 0.000 2.120 24 R HA -0.142 4.198 4.340 0.000 0.000 0.234 24 R C 2.170 178.467 176.300 -0.005 0.000 1.123 24 R CA 1.427 57.519 56.100 -0.013 0.000 0.975 24 R CB -0.292 29.989 30.300 -0.031 0.000 0.866 24 R HN 0.639 nan 8.270 nan 0.000 0.446 25 E N -0.420 119.774 120.200 -0.011 0.000 2.122 25 E HA -0.031 4.319 4.350 0.000 0.000 0.190 25 E C 2.059 178.622 176.600 -0.061 0.000 0.977 25 E CA 0.368 56.752 56.400 -0.026 0.000 0.820 25 E CB 0.132 29.819 29.700 -0.021 0.000 0.770 25 E HN 0.195 nan 8.360 nan 0.000 0.462 26 R N -0.188 120.265 120.500 -0.079 0.000 2.148 26 R HA -0.002 4.338 4.340 0.000 0.000 0.227 26 R C 0.355 176.362 176.300 -0.487 0.000 1.103 26 R CA 0.828 56.785 56.100 -0.238 0.000 0.983 26 R CB 0.179 30.370 30.300 -0.181 0.000 0.874 26 R HN 0.162 nan 8.270 nan 0.000 0.451 27 H N -1.103 117.955 119.070 -0.019 0.000 2.808 27 H HA 0.166 4.722 4.556 0.000 0.000 0.268 27 H C -2.163 173.143 175.328 -0.036 0.000 1.306 27 H CA -1.837 54.197 56.048 -0.023 0.000 1.565 27 H CB 1.809 31.558 29.762 -0.021 0.000 1.632 27 H HN -0.037 nan 8.280 nan 0.000 0.525 28 P HA -0.085 nan 4.420 nan 0.000 0.218 28 P C 0.726 178.026 177.300 0.000 0.000 1.149 28 P CA 1.051 64.155 63.100 0.007 0.000 0.817 28 P CB 0.525 32.223 31.700 -0.005 0.000 0.785 29 D N -1.119 119.291 120.400 0.016 0.000 2.358 29 D HA 0.110 4.750 4.640 0.000 0.000 0.224 29 D C 0.314 176.602 176.300 -0.020 0.000 1.123 29 D CA 0.267 54.267 54.000 -0.002 0.000 0.833 29 D CB 0.025 40.831 40.800 0.011 0.000 0.946 29 D HN 0.129 nan 8.370 nan 0.000 0.505 30 R N 0.327 120.810 120.500 -0.028 0.000 2.561 30 R HA 0.496 4.836 4.340 0.000 0.000 0.297 30 R C -0.625 175.583 176.300 -0.153 0.000 0.969 30 R CA -0.706 55.354 56.100 -0.068 0.000 0.879 30 R CB 2.119 32.390 30.300 -0.047 0.000 1.178 30 R HN -0.073 nan 8.270 nan 0.000 0.445 31 L N 4.412 125.493 121.223 -0.237 0.000 2.292 31 L HA 0.412 4.752 4.340 0.000 0.000 0.284 31 L C -1.968 174.743 176.870 -0.266 0.000 1.065 31 L CA -2.147 52.416 54.840 -0.461 0.000 0.806 31 L CB 1.011 42.694 42.059 -0.627 0.000 1.175 31 L HN 0.297 nan 8.230 nan 0.000 0.431 32 P HA 0.245 nan 4.420 nan 0.000 0.280 32 P C -0.786 176.668 177.300 0.255 0.000 1.300 32 P CA -0.078 63.066 63.100 0.073 0.000 0.785 32 P CB 0.921 32.592 31.700 -0.048 0.000 0.874 33 I N 5.395 126.070 120.570 0.174 0.000 2.433 33 I HA 0.306 4.476 4.170 0.000 0.000 0.292 33 I C 0.206 176.272 176.117 -0.084 0.000 1.001 33 I CA -0.824 60.505 61.300 0.049 0.000 1.119 33 I CB 1.545 39.476 38.000 -0.115 0.000 1.289 33 I HN 0.201 nan 8.210 nan 0.000 0.438 34 I N 5.389 125.756 120.570 -0.338 0.000 2.321 34 I HA 0.265 4.435 4.170 0.000 0.000 0.291 34 I C -0.503 175.550 176.117 -0.106 0.000 0.998 34 I CA -0.400 60.606 61.300 -0.490 0.000 1.227 34 I CB 1.194 38.560 38.000 -1.057 0.000 1.368 34 I HN 0.509 nan 8.210 nan 0.000 0.466 35 C N 7.211 126.576 119.300 0.110 0.000 2.344 35 C HA 0.570 5.030 4.460 0.000 0.000 0.326 35 C C -0.158 175.062 174.990 0.383 0.000 1.201 35 C CA -0.209 58.978 59.018 0.281 0.000 1.410 35 C CB 0.338 28.266 27.740 0.313 0.000 2.070 35 C HN 0.852 nan 8.230 nan 0.000 0.445 36 E N 3.182 123.564 120.200 0.303 0.000 2.312 36 E HA 0.379 4.730 4.350 0.000 0.000 0.267 36 E C -1.086 175.380 176.600 -0.223 0.000 0.894 36 E CA -0.757 55.735 56.400 0.154 0.000 0.773 36 E CB 1.813 31.599 29.700 0.143 0.000 1.241 36 E HN 0.743 nan 8.360 nan 0.000 0.432 37 K N 0.291 120.402 120.400 -0.482 0.000 2.414 37 K HA 0.193 4.513 4.320 0.000 0.000 0.272 37 K C -0.208 176.223 176.600 -0.282 0.000 0.993 37 K CA -0.565 55.269 56.287 -0.754 0.000 0.964 37 K CB 0.484 32.714 32.500 -0.449 0.000 0.925 37 K HN 0.113 nan 8.250 nan 0.000 0.487 38 V N 4.024 123.806 119.914 -0.221 0.000 2.655 38 V HA -0.145 3.975 4.120 0.000 0.000 0.300 38 V C 1.325 177.422 176.094 0.005 0.000 1.044 38 V CA -0.012 62.240 62.300 -0.080 0.000 1.095 38 V CB -0.116 31.646 31.823 -0.102 0.000 0.952 38 V HN 0.899 nan 8.190 nan 0.000 0.485 39 Y N 6.080 126.346 120.300 -0.057 0.000 2.062 39 Y HA -0.356 4.194 4.550 0.000 0.000 0.276 39 Y C 1.973 177.906 175.900 0.056 0.000 1.189 39 Y CA 2.757 60.851 58.100 -0.009 0.000 1.130 39 Y CB -0.236 38.213 38.460 -0.019 0.000 0.959 39 Y HN 0.862 nan 8.280 nan 0.000 0.499 40 N N -0.015 118.609 118.700 -0.128 0.000 2.398 40 N HA 0.048 4.788 4.740 0.000 0.000 0.188 40 N C 0.089 175.627 175.510 0.047 0.000 1.122 40 N CA 0.398 53.369 53.050 -0.131 0.000 0.866 40 N CB -0.430 38.067 38.487 0.016 0.000 0.970 40 N HN 0.298 nan 8.380 nan 0.000 0.462 41 S N -0.543 115.154 115.700 -0.005 0.000 2.592 41 S HA 0.075 4.545 4.470 0.000 0.000 0.271 41 S C 0.430 174.996 174.600 -0.057 0.000 1.326 41 S CA -0.645 57.517 58.200 -0.063 0.000 1.024 41 S CB 1.460 64.651 63.200 -0.016 0.000 0.921 41 S HN 0.150 nan 8.310 nan 0.000 0.527 42 D N 0.290 120.541 120.400 -0.248 0.000 2.349 42 D HA 0.133 4.773 4.640 0.000 0.000 0.224 42 D C 0.251 176.563 176.300 0.021 0.000 1.029 42 D CA -0.232 53.641 54.000 -0.213 0.000 0.879 42 D CB -0.142 40.401 40.800 -0.428 0.000 0.906 42 D HN 0.634 nan 8.370 nan 0.000 0.528 43 I N 0.277 120.879 120.570 0.053 0.000 2.638 43 I HA 0.312 4.482 4.170 0.000 0.000 0.286 43 I C 0.836 177.045 176.117 0.153 0.000 1.088 43 I CA -0.457 60.916 61.300 0.123 0.000 1.397 43 I CB 1.053 39.173 38.000 0.201 0.000 1.414 43 I HN -0.005 nan 8.210 nan 0.000 0.566 44 G N 4.929 113.828 108.800 0.166 0.000 2.365 44 G HA2 0.086 4.046 3.960 0.000 0.000 0.249 44 G HA3 0.086 4.046 3.960 0.000 0.000 0.249 44 G C -0.384 174.655 174.900 0.231 0.000 1.288 44 G CA -0.340 44.856 45.100 0.160 0.000 0.887 44 G HN 0.708 nan 8.290 nan 0.000 0.524 45 E N 1.524 121.832 120.200 0.179 0.000 2.299 45 E HA 0.244 4.594 4.350 0.000 0.000 0.272 45 E C 0.786 177.489 176.600 0.171 0.000 1.043 45 E CA -0.189 56.332 56.400 0.202 0.000 0.895 45 E CB 0.113 29.894 29.700 0.134 0.000 1.011 45 E HN 0.425 nan 8.360 nan 0.000 0.432 46 L N 4.965 126.294 121.223 0.178 0.000 3.162 46 L HA -0.262 4.078 4.340 0.000 0.000 0.673 46 L C 0.088 177.042 176.870 0.140 0.000 1.045 46 L CA -0.017 54.937 54.840 0.190 0.000 1.297 46 L CB -0.527 41.726 42.059 0.322 0.000 1.732 46 L HN 0.806 nan 8.230 nan 0.000 0.855 47 D N 2.738 123.191 120.400 0.088 0.000 2.084 47 D HA -0.095 4.545 4.640 0.000 0.000 0.194 47 D C 1.041 177.388 176.300 0.078 0.000 0.990 47 D CA 1.654 55.697 54.000 0.071 0.000 0.826 47 D CB 0.108 40.935 40.800 0.045 0.000 0.971 47 D HN 0.619 nan 8.370 nan 0.000 0.453 48 R N -1.359 119.168 120.500 0.046 0.000 3.275 48 R HA -0.112 4.228 4.340 0.000 0.000 0.327 48 R C 0.979 177.223 176.300 -0.093 0.000 1.091 48 R CA 0.521 56.595 56.100 -0.044 0.000 0.794 48 R CB -2.666 27.593 30.300 -0.068 0.000 1.568 48 R HN 0.389 nan 8.270 nan 0.000 0.452 49 C N -1.143 118.134 119.300 -0.038 0.000 2.906 49 C HA 0.337 4.797 4.460 0.000 0.000 0.274 49 C C 0.964 175.908 174.990 -0.077 0.000 1.257 49 C CA -0.473 58.567 59.018 0.037 0.000 1.695 49 C CB -0.311 27.481 27.740 0.086 0.000 1.958 49 C HN 0.223 nan 8.230 nan 0.000 0.619 50 K N 0.976 121.209 120.400 -0.278 0.000 2.201 50 K HA 0.587 4.907 4.320 0.000 0.000 0.278 50 K C -1.564 174.873 176.600 -0.272 0.000 1.027 50 K CA -0.305 55.813 56.287 -0.281 0.000 0.909 50 K CB 0.559 32.874 32.500 -0.309 0.000 1.062 50 K HN 0.362 nan 8.250 nan 0.000 0.465 51 F N 3.795 123.716 119.950 -0.049 0.000 2.529 51 F HA 0.322 4.849 4.527 0.000 0.000 0.320 51 F C -0.561 175.237 175.800 -0.003 0.000 1.118 51 F CA -1.004 57.011 58.000 0.026 0.000 0.915 51 F CB 1.280 40.389 39.000 0.180 0.000 1.161 51 F HN 0.227 nan 8.300 nan 0.000 0.445 52 L N 4.879 126.174 121.223 0.120 0.000 2.353 52 L HA 0.393 4.733 4.340 0.000 0.000 0.269 52 L C -0.419 176.468 176.870 0.028 0.000 1.085 52 L CA -0.433 54.412 54.840 0.009 0.000 0.938 52 L CB 0.480 42.463 42.059 -0.127 0.000 1.312 52 L HN 0.264 nan 8.230 nan 0.000 0.429 53 V N 4.856 124.785 119.914 0.025 0.000 2.461 53 V HA 0.290 4.410 4.120 0.000 0.000 0.275 53 V C -1.877 174.202 176.094 -0.026 0.000 1.047 53 V CA -1.687 60.630 62.300 0.029 0.000 0.955 53 V CB 1.017 32.796 31.823 -0.074 0.000 0.988 53 V HN 0.497 nan 8.190 nan 0.000 0.471 54 P HA 0.009 nan 4.420 nan 0.000 0.262 54 P C 0.996 178.278 177.300 -0.029 0.000 1.182 54 P CA 0.309 63.403 63.100 -0.010 0.000 0.761 54 P CB 0.527 32.234 31.700 0.011 0.000 0.795 55 S N 2.191 117.865 115.700 -0.044 0.000 2.419 55 S HA -0.210 4.261 4.470 0.000 0.000 0.235 55 S C 1.217 175.801 174.600 -0.025 0.000 1.019 55 S CA 1.502 59.669 58.200 -0.054 0.000 0.982 55 S CB -0.788 62.381 63.200 -0.052 0.000 0.789 55 S HN 0.580 nan 8.310 nan 0.000 0.490 56 D N 0.236 120.629 120.400 -0.011 0.000 2.340 56 D HA 0.083 4.723 4.640 0.000 0.000 0.220 56 D C 0.210 176.514 176.300 0.006 0.000 1.039 56 D CA -0.304 53.695 54.000 -0.000 0.000 0.866 56 D CB -0.307 40.495 40.800 0.002 0.000 0.913 56 D HN 0.297 nan 8.370 nan 0.000 0.523 57 L N 2.501 123.729 121.223 0.008 0.000 2.453 57 L HA 0.121 4.462 4.340 0.000 0.000 0.272 57 L C 1.301 178.183 176.870 0.021 0.000 1.182 57 L CA 0.108 54.962 54.840 0.024 0.000 0.858 57 L CB 1.108 43.199 42.059 0.053 0.000 1.120 57 L HN 0.054 nan 8.230 nan 0.000 0.474 58 T N 0.105 114.674 114.554 0.025 0.000 2.726 58 T HA 0.196 4.546 4.350 0.000 0.000 0.294 58 T C 1.403 176.129 174.700 0.043 0.000 1.013 58 T CA -0.628 61.486 62.100 0.024 0.000 0.996 58 T CB 0.574 69.451 68.868 0.015 0.000 1.016 58 T HN 0.247 nan 8.240 nan 0.000 0.529 59 V N 1.757 121.691 119.914 0.034 0.000 2.407 59 V HA -0.019 4.101 4.120 0.000 0.000 0.248 59 V C 2.833 178.965 176.094 0.064 0.000 1.055 59 V CA 2.384 64.718 62.300 0.056 0.000 1.049 59 V CB -1.462 30.373 31.823 0.021 0.000 0.662 59 V HN 1.118 nan 8.190 nan 0.000 0.455 60 G N -1.371 107.438 108.800 0.015 0.000 2.403 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 60 G C 1.474 176.355 174.900 -0.031 0.000 1.154 60 G CA 0.542 45.628 45.100 -0.023 0.000 0.784 60 G HN 0.537 nan 8.290 nan 0.000 0.538 61 Q N -0.819 118.981 119.800 -0.000 0.000 2.079 61 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 61 Q C 2.166 178.166 176.000 -0.000 0.000 0.974 61 Q CA 1.047 56.847 55.803 -0.004 0.000 0.840 61 Q CB -0.266 28.481 28.738 0.015 0.000 0.898 61 Q HN 0.498 nan 8.270 nan 0.000 0.430 62 F N 0.734 120.625 119.950 -0.098 0.000 2.134 62 F HA -0.206 4.322 4.527 0.000 0.000 0.299 62 F C 1.937 177.625 175.800 -0.187 0.000 1.097 62 F CA 1.005 58.919 58.000 -0.143 0.000 1.264 62 F CB -0.230 38.680 39.000 -0.151 0.000 1.001 62 F HN -0.198 nan 8.300 nan 0.000 0.479 63 V N -0.462 119.304 119.914 -0.246 0.000 2.407 63 V HA -0.297 3.823 4.120 0.000 0.000 0.248 63 V C 2.490 178.391 176.094 -0.322 0.000 1.055 63 V CA 2.058 64.161 62.300 -0.329 0.000 1.049 63 V CB -0.941 30.775 31.823 -0.178 0.000 0.662 63 V HN 0.370 nan 8.190 nan 0.000 0.455 64 S N -0.266 115.298 115.700 -0.227 0.000 2.370 64 S HA -0.176 4.294 4.470 0.000 0.000 0.226 64 S C 2.000 176.470 174.600 -0.218 0.000 1.033 64 S CA 1.555 59.644 58.200 -0.185 0.000 1.011 64 S CB -0.212 62.916 63.200 -0.120 0.000 0.852 64 S HN 0.403 nan 8.310 nan 0.000 0.457 65 V N 2.159 121.908 119.914 -0.276 0.000 2.261 65 V HA -0.118 4.002 4.120 0.000 0.000 0.246 65 V C 2.239 178.136 176.094 -0.329 0.000 1.047 65 V CA 1.404 63.548 62.300 -0.259 0.000 1.015 65 V CB -0.607 31.075 31.823 -0.235 0.000 0.642 65 V HN 0.445 nan 8.190 nan 0.000 0.446 66 L N 0.296 121.147 121.223 -0.620 0.000 2.083 66 L HA -0.212 4.128 4.340 0.000 0.000 0.209 66 L C 2.709 179.349 176.870 -0.383 0.000 1.083 66 L CA 2.198 56.662 54.840 -0.628 0.000 0.752 66 L CB -0.600 40.877 42.059 -0.970 0.000 0.899 66 L HN 0.355 nan 8.230 nan 0.000 0.433 67 R N 0.367 120.672 120.500 -0.325 0.000 2.091 67 R HA -0.228 4.112 4.340 0.000 0.000 0.238 67 R C 2.257 178.465 176.300 -0.154 0.000 1.136 67 R CA 1.869 57.837 56.100 -0.221 0.000 0.959 67 R CB -0.087 30.101 30.300 -0.187 0.000 0.856 67 R HN 0.351 nan 8.270 nan 0.000 0.437 68 K N -0.390 119.929 120.400 -0.136 0.000 2.147 68 K HA -0.089 4.232 4.320 0.000 0.000 0.205 68 K C 2.253 178.812 176.600 -0.069 0.000 1.049 68 K CA 1.118 57.353 56.287 -0.087 0.000 0.936 68 K CB -0.018 32.438 32.500 -0.074 0.000 0.722 68 K HN 0.123 nan 8.250 nan 0.000 0.446 69 R N 0.182 120.636 120.500 -0.076 0.000 2.119 69 R HA 0.006 4.346 4.340 0.000 0.000 0.222 69 R C 2.046 178.320 176.300 -0.044 0.000 1.088 69 R CA 0.701 56.778 56.100 -0.039 0.000 0.984 69 R CB -0.180 30.131 30.300 0.017 0.000 0.884 69 R HN 0.057 nan 8.270 nan 0.000 0.447 70 V N 0.498 120.357 119.914 -0.091 0.000 3.590 70 V HA -0.009 4.111 4.120 0.000 0.000 0.265 70 V C 0.184 176.258 176.094 -0.032 0.000 1.239 70 V CA 0.474 62.730 62.300 -0.073 0.000 1.117 70 V CB -0.226 31.484 31.823 -0.188 0.000 0.818 70 V HN 0.429 nan 8.190 nan 0.000 0.451 71 Q N -0.507 119.265 119.800 -0.046 0.000 2.493 71 Q HA -0.225 4.115 4.340 0.000 0.000 0.278 71 Q C -0.328 175.656 176.000 -0.025 0.000 1.216 71 Q CA 0.366 56.151 55.803 -0.030 0.000 0.875 71 Q CB -1.408 27.323 28.738 -0.012 0.000 1.262 71 Q HN 0.436 nan 8.270 nan 0.000 0.468 72 L N 1.173 122.371 121.223 -0.041 0.000 2.290 72 L HA 0.256 4.597 4.340 0.000 0.000 0.284 72 L C 0.586 177.431 176.870 -0.042 0.000 1.078 72 L CA 0.181 55.001 54.840 -0.033 0.000 0.815 72 L CB 1.017 43.052 42.059 -0.039 0.000 1.162 72 L HN 0.022 nan 8.230 nan 0.000 0.435 73 E N 2.844 123.026 120.200 -0.030 0.000 2.508 73 E HA -0.108 4.242 4.350 0.000 0.000 0.266 73 E C 0.807 177.381 176.600 -0.043 0.000 1.010 73 E CA 0.715 57.097 56.400 -0.031 0.000 0.955 73 E CB 1.261 30.948 29.700 -0.021 0.000 0.946 73 E HN 0.816 nan 8.360 nan 0.000 0.454 74 A N 5.283 128.077 122.820 -0.043 0.000 1.933 74 A HA -0.192 4.128 4.320 0.000 0.000 0.218 74 A C 1.684 179.236 177.584 -0.052 0.000 1.175 74 A CA 1.391 53.397 52.037 -0.051 0.000 0.628 74 A CB -0.193 18.781 19.000 -0.044 0.000 0.814 74 A HN 0.642 nan 8.150 nan 0.000 0.444 75 E N 0.875 121.051 120.200 -0.039 0.000 2.152 75 E HA -0.029 4.321 4.350 0.000 0.000 0.192 75 E C 0.332 176.910 176.600 -0.038 0.000 0.983 75 E CA 0.520 56.899 56.400 -0.034 0.000 0.818 75 E CB -0.262 29.425 29.700 -0.022 0.000 0.758 75 E HN 0.486 nan 8.360 nan 0.000 0.467 76 S N 1.304 116.981 115.700 -0.039 0.000 2.505 76 S HA 0.376 4.846 4.470 0.000 0.000 0.276 76 S C 0.158 174.708 174.600 -0.083 0.000 1.274 76 S CA -0.468 57.710 58.200 -0.036 0.000 1.053 76 S CB 1.350 64.538 63.200 -0.021 0.000 0.919 76 S HN 0.255 nan 8.310 nan 0.000 0.490 77 A N 2.651 125.408 122.820 -0.106 0.000 2.332 77 A HA 0.645 4.965 4.320 0.000 0.000 0.258 77 A C -0.451 176.908 177.584 -0.375 0.000 1.087 77 A CA -0.385 51.471 52.037 -0.301 0.000 0.802 77 A CB 0.167 18.923 19.000 -0.407 0.000 1.042 77 A HN 0.685 nan 8.150 nan 0.000 0.489 78 L N 0.957 121.830 121.223 -0.583 0.000 2.438 78 L HA 0.760 5.100 4.340 0.000 0.000 0.270 78 L C -1.653 174.881 176.870 -0.560 0.000 0.972 78 L CA -0.269 54.340 54.840 -0.385 0.000 0.831 78 L CB 1.238 43.166 42.059 -0.218 0.000 1.273 78 L HN 0.560 nan 8.230 nan 0.000 0.405 79 F N 4.618 124.552 119.950 -0.026 0.000 2.508 79 F HA 0.778 5.305 4.527 0.000 0.000 0.325 79 F C 0.133 175.791 175.800 -0.237 0.000 1.090 79 F CA -0.878 57.014 58.000 -0.180 0.000 0.945 79 F CB 2.126 41.002 39.000 -0.207 0.000 1.156 79 F HN 0.387 nan 8.300 nan 0.000 0.463 80 V N -0.010 119.776 119.914 -0.212 0.000 2.864 80 V HA 0.712 4.832 4.120 0.000 0.000 0.314 80 V C -1.662 174.166 176.094 -0.442 0.000 1.073 80 V CA -1.125 61.080 62.300 -0.159 0.000 0.956 80 V CB 1.889 33.756 31.823 0.073 0.000 1.023 80 V HN 0.679 nan 8.190 nan 0.000 0.435 81 Y N 0.336 120.693 120.300 0.095 0.000 2.524 81 Y HA 0.816 5.366 4.550 0.000 0.000 0.347 81 Y C 0.237 176.124 175.900 -0.022 0.000 1.005 81 Y CA -0.612 57.504 58.100 0.027 0.000 1.025 81 Y CB 2.650 41.130 38.460 0.033 0.000 1.275 81 Y HN 0.865 nan 8.280 nan 0.000 0.460 82 T N 2.075 116.646 114.554 0.028 0.000 2.923 82 T HA 0.248 4.598 4.350 0.000 0.000 0.311 82 T C -0.028 174.571 174.700 -0.168 0.000 1.183 82 T CA -0.394 61.652 62.100 -0.090 0.000 1.020 82 T CB 0.847 69.576 68.868 -0.232 0.000 1.165 82 T HN 0.898 nan 8.240 nan 0.000 0.482 83 N N 2.054 120.723 118.700 -0.051 0.000 2.815 83 N HA -0.247 4.493 4.740 0.000 0.000 0.247 83 N C -0.274 175.255 175.510 0.031 0.000 1.030 83 N CA 1.611 54.679 53.050 0.030 0.000 0.881 83 N CB -0.487 38.067 38.487 0.112 0.000 1.134 83 N HN 0.940 nan 8.380 nan 0.000 0.582 84 D N -1.589 118.830 120.400 0.031 0.000 3.132 84 D HA -0.101 4.539 4.640 0.000 0.000 0.211 84 D C -0.636 175.703 176.300 0.065 0.000 1.071 84 D CA 1.542 55.554 54.000 0.021 0.000 0.948 84 D CB -1.126 39.672 40.800 -0.004 0.000 1.079 84 D HN 0.570 nan 8.370 nan 0.000 0.437 85 T N -1.550 113.077 114.554 0.122 0.000 2.893 85 T HA 0.617 4.967 4.350 0.000 0.000 0.293 85 T C 0.049 174.869 174.700 0.199 0.000 1.027 85 T CA -0.274 61.916 62.100 0.150 0.000 0.988 85 T CB 1.494 70.401 68.868 0.065 0.000 1.043 85 T HN 0.283 nan 8.240 nan 0.000 0.461 86 V N 3.876 123.900 119.914 0.183 0.000 2.673 86 V HA 0.358 4.478 4.120 0.000 0.000 0.303 86 V C 0.416 176.474 176.094 -0.060 0.000 1.046 86 V CA -0.467 61.797 62.300 -0.060 0.000 1.126 86 V CB -0.372 31.417 31.823 -0.057 0.000 0.934 86 V HN 0.789 nan 8.190 nan 0.000 0.487 87 L N 6.209 127.363 121.223 -0.116 0.000 2.307 87 L HA 0.490 4.830 4.340 0.000 0.000 0.282 87 L C -1.808 175.042 176.870 -0.033 0.000 1.051 87 L CA -1.681 53.121 54.840 -0.064 0.000 0.804 87 L CB 1.583 43.599 42.059 -0.072 0.000 1.197 87 L HN 0.548 nan 8.230 nan 0.000 0.431 88 P HA 0.038 nan 4.420 nan 0.000 0.274 88 P C 0.381 177.679 177.300 -0.004 0.000 1.231 88 P CA -0.404 62.698 63.100 0.003 0.000 0.790 88 P CB 1.405 33.113 31.700 0.014 0.000 0.951 89 S N 1.268 116.963 115.700 -0.010 0.000 2.474 89 S HA -0.107 4.363 4.470 0.000 0.000 0.235 89 S C 1.514 176.111 174.600 -0.004 0.000 0.997 89 S CA 1.460 59.651 58.200 -0.016 0.000 0.949 89 S CB -0.813 62.367 63.200 -0.033 0.000 0.766 89 S HN 0.567 nan 8.310 nan 0.000 0.517 90 S N 0.758 116.459 115.700 0.002 0.000 2.524 90 S HA 0.545 5.015 4.470 0.000 0.000 0.216 90 S C 0.839 175.447 174.600 0.014 0.000 0.987 90 S CA 0.131 58.335 58.200 0.007 0.000 0.909 90 S CB -0.452 62.752 63.200 0.007 0.000 0.781 90 S HN 0.725 nan 8.310 nan 0.000 0.521 91 A N 2.118 124.948 122.820 0.017 0.000 2.520 91 A HA 0.338 4.658 4.320 0.000 0.000 0.235 91 A C 0.351 177.950 177.584 0.025 0.000 1.065 91 A CA -0.033 52.020 52.037 0.026 0.000 0.764 91 A CB 0.116 19.134 19.000 0.030 0.000 1.002 91 A HN 0.355 nan 8.150 nan 0.000 0.502 92 Q N 1.743 121.562 119.800 0.032 0.000 2.256 92 Q HA 0.237 4.577 4.340 0.000 0.000 0.254 92 Q C 0.925 176.944 176.000 0.031 0.000 0.916 92 Q CA -0.653 55.166 55.803 0.028 0.000 0.932 92 Q CB 1.430 30.186 28.738 0.030 0.000 1.207 92 Q HN 0.791 nan 8.270 nan 0.000 0.426 93 M N 1.110 120.715 119.600 0.008 0.000 2.202 93 M HA -0.177 4.303 4.480 0.000 0.000 0.262 93 M C 1.682 178.008 176.300 0.043 0.000 1.063 93 M CA 1.577 56.868 55.300 -0.015 0.000 1.097 93 M CB -1.186 31.362 32.600 -0.087 0.000 1.382 93 M HN 0.733 nan 8.290 nan 0.000 0.413 94 A N 0.350 123.195 122.820 0.042 0.000 1.902 94 A HA -0.172 4.148 4.320 0.000 0.000 0.217 94 A C 1.897 179.556 177.584 0.125 0.000 1.181 94 A CA 1.818 53.902 52.037 0.078 0.000 0.623 94 A CB -0.622 18.402 19.000 0.040 0.000 0.818 94 A HN 0.399 nan 8.150 nan 0.000 0.443 95 D N 0.215 120.670 120.400 0.092 0.000 2.097 95 D HA -0.132 4.508 4.640 0.000 0.000 0.195 95 D C 1.936 178.318 176.300 0.137 0.000 0.989 95 D CA 1.170 55.225 54.000 0.092 0.000 0.827 95 D CB -0.304 40.539 40.800 0.073 0.000 0.966 95 D HN 0.333 nan 8.370 nan 0.000 0.456 96 I N 0.381 121.053 120.570 0.170 0.000 2.226 96 I HA -0.253 3.917 4.170 0.000 0.000 0.245 96 I C 2.353 178.639 176.117 0.282 0.000 1.100 96 I CA 0.862 62.325 61.300 0.271 0.000 1.374 96 I CB -1.320 36.762 38.000 0.136 0.000 1.057 96 I HN 0.041 nan 8.210 nan 0.000 0.413 97 Y N 2.059 122.409 120.300 0.083 0.000 2.070 97 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 97 Y C 2.989 178.924 175.900 0.060 0.000 1.148 97 Y CA 2.198 60.334 58.100 0.060 0.000 1.125 97 Y CB -0.470 37.994 38.460 0.006 0.000 0.975 97 Y HN 0.044 nan 8.280 nan 0.000 0.492 98 S N 0.052 115.802 115.700 0.083 0.000 2.372 98 S HA -0.305 4.165 4.470 0.000 0.000 0.227 98 S C 2.054 176.577 174.600 -0.127 0.000 1.044 98 S CA 2.008 60.193 58.200 -0.026 0.000 1.050 98 S CB -0.421 62.803 63.200 0.040 0.000 0.901 98 S HN 0.466 nan 8.310 nan 0.000 0.447 99 K N -0.827 119.498 120.400 -0.124 0.000 2.137 99 K HA 0.011 4.332 4.320 0.000 0.000 0.202 99 K C 1.051 177.394 176.600 -0.428 0.000 1.052 99 K CA 0.992 57.088 56.287 -0.319 0.000 0.961 99 K CB 0.016 32.239 32.500 -0.461 0.000 0.741 99 K HN 0.440 nan 8.250 nan 0.000 0.452 100 Y N 1.160 121.409 120.300 -0.085 0.000 2.445 100 Y HA 0.120 4.670 4.550 0.000 0.000 0.247 100 Y C -0.213 175.636 175.900 -0.083 0.000 1.129 100 Y CA -0.718 57.350 58.100 -0.053 0.000 1.251 100 Y CB 0.453 38.913 38.460 -0.001 0.000 1.176 100 Y HN -0.096 nan 8.280 nan 0.000 0.522 101 K N 1.625 121.941 120.400 -0.139 0.000 2.550 101 K HA -0.104 4.216 4.320 0.000 0.000 0.280 101 K C -0.455 176.133 176.600 -0.020 0.000 0.987 101 K CA 0.088 56.231 56.287 -0.239 0.000 1.048 101 K CB 0.626 32.678 32.500 -0.746 0.000 0.879 101 K HN 0.078 nan 8.250 nan 0.000 0.491 102 D N 1.032 121.517 120.400 0.141 0.000 2.363 102 D HA -0.111 4.529 4.640 0.000 0.000 0.240 102 D C 1.382 177.752 176.300 0.117 0.000 1.236 102 D CA 0.103 54.225 54.000 0.203 0.000 0.927 102 D CB 0.773 41.845 40.800 0.453 0.000 1.150 102 D HN 0.723 nan 8.370 nan 0.000 0.458 103 E N 0.915 121.179 120.200 0.108 0.000 2.130 103 E HA -0.302 4.048 4.350 0.000 0.000 0.196 103 E C 0.872 177.536 176.600 0.107 0.000 0.998 103 E CA 1.650 58.099 56.400 0.081 0.000 0.806 103 E CB -0.324 29.417 29.700 0.068 0.000 0.738 103 E HN 0.656 nan 8.360 nan 0.000 0.459 104 D N -0.577 119.934 120.400 0.184 0.000 2.349 104 D HA 0.076 4.717 4.640 0.000 0.000 0.224 104 D C 1.403 177.757 176.300 0.090 0.000 1.029 104 D CA 0.979 55.096 54.000 0.197 0.000 0.879 104 D CB 0.371 41.377 40.800 0.343 0.000 0.906 104 D HN 0.436 nan 8.370 nan 0.000 0.528 105 G N -0.949 107.895 108.800 0.073 0.000 2.213 105 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 105 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 105 G C 0.038 174.928 174.900 -0.017 0.000 0.991 105 G CA -0.142 44.947 45.100 -0.019 0.000 0.629 105 G HN 0.330 nan 8.290 nan 0.000 0.517 106 F N 0.296 120.328 119.950 0.137 0.000 2.399 106 F HA 0.615 5.143 4.527 0.000 0.000 0.342 106 F C 0.729 176.553 175.800 0.040 0.000 1.106 106 F CA -0.964 57.048 58.000 0.020 0.000 1.196 106 F CB 1.228 40.038 39.000 -0.317 0.000 1.163 106 F HN 0.080 nan 8.300 nan 0.000 0.547 107 L N 5.035 126.443 121.223 0.307 0.000 2.315 107 L HA 0.225 4.565 4.340 0.000 0.000 0.283 107 L C -1.247 175.638 176.870 0.024 0.000 1.089 107 L CA -0.215 54.740 54.840 0.192 0.000 0.833 107 L CB -0.421 41.791 42.059 0.256 0.000 1.170 107 L HN 0.340 nan 8.230 nan 0.000 0.442 108 Y N 6.365 126.742 120.300 0.127 0.000 2.383 108 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 108 Y C 0.310 176.253 175.900 0.072 0.000 0.986 108 Y CA -0.136 58.016 58.100 0.087 0.000 1.175 108 Y CB 0.795 39.309 38.460 0.091 0.000 1.152 108 Y HN 0.539 nan 8.280 nan 0.000 0.511 109 M N 3.237 122.944 119.600 0.177 0.000 2.724 109 M HA 0.555 5.035 4.480 0.000 0.000 0.310 109 M C -0.767 175.673 176.300 0.233 0.000 1.217 109 M CA -0.949 54.456 55.300 0.175 0.000 0.894 109 M CB 2.473 35.148 32.600 0.124 0.000 1.719 109 M HN 0.422 nan 8.290 nan 0.000 0.479 110 K N 0.324 120.888 120.400 0.274 0.000 2.400 110 K HA 0.708 5.028 4.320 0.000 0.000 0.246 110 K C -1.782 175.077 176.600 0.433 0.000 0.995 110 K CA -0.662 55.783 56.287 0.263 0.000 0.840 110 K CB 2.587 35.182 32.500 0.159 0.000 1.293 110 K HN 0.606 nan 8.250 nan 0.000 0.445 111 Y N -2.475 118.003 120.300 0.296 0.000 2.588 111 Y HA 0.784 5.335 4.550 0.000 0.000 0.343 111 Y C -0.853 175.227 175.900 0.300 0.000 1.065 111 Y CA -1.047 57.226 58.100 0.289 0.000 1.038 111 Y CB 2.072 40.613 38.460 0.135 0.000 1.297 111 Y HN 0.437 nan 8.280 nan 0.000 0.467 112 S N 0.690 116.701 115.700 0.518 0.000 2.537 112 S HA 0.733 5.203 4.470 0.000 0.000 0.270 112 S C -0.309 174.539 174.600 0.414 0.000 1.142 112 S CA -0.107 58.323 58.200 0.384 0.000 0.870 112 S CB 1.149 64.554 63.200 0.341 0.000 1.112 112 S HN 1.477 nan 8.310 nan 0.000 0.466 113 G N 1.267 110.236 108.800 0.282 0.000 2.504 113 G HA2 0.352 4.312 3.960 0.000 0.000 0.257 113 G HA3 0.352 4.312 3.960 0.000 0.000 0.257 113 G C 0.215 175.293 174.900 0.297 0.000 1.451 113 G CA -0.278 44.964 45.100 0.236 0.000 1.059 113 G HN 0.800 nan 8.290 nan 0.000 0.550 114 E N -0.417 119.914 120.200 0.218 0.000 2.442 114 E HA 0.248 4.598 4.350 0.000 0.000 0.195 114 E C 1.099 177.725 176.600 0.044 0.000 1.030 114 E CA 0.062 56.572 56.400 0.184 0.000 0.869 114 E CB 0.398 30.201 29.700 0.173 0.000 0.857 114 E HN 0.395 nan 8.360 nan 0.000 0.505 115 A N 1.725 124.540 122.820 -0.009 0.000 2.328 115 A HA 0.407 4.727 4.320 0.000 0.000 0.284 115 A C 0.235 177.695 177.584 -0.205 0.000 1.160 115 A CA -0.303 51.664 52.037 -0.117 0.000 0.818 115 A CB 0.362 19.270 19.000 -0.153 0.000 1.087 115 A HN 0.097 nan 8.150 nan 0.000 0.504 116 T N -0.776 113.625 114.554 -0.254 0.000 2.896 116 T HA 0.697 5.047 4.350 0.000 0.000 0.297 116 T C -0.636 173.845 174.700 -0.364 0.000 1.108 116 T CA -0.568 61.357 62.100 -0.291 0.000 1.004 116 T CB 0.801 69.600 68.868 -0.115 0.000 1.159 116 T HN 0.269 nan 8.240 nan 0.000 0.499 117 F N 1.029 120.941 119.950 -0.064 0.000 2.410 117 F HA 0.589 5.117 4.527 0.000 0.000 0.348 117 F C 1.408 177.181 175.800 -0.044 0.000 1.106 117 F CA -0.181 57.781 58.000 -0.063 0.000 1.163 117 F CB 1.056 39.993 39.000 -0.106 0.000 1.129 117 F HN 0.987 nan 8.300 nan 0.000 0.516 118 G N 0.000 108.884 108.800 0.140 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.152 45.100 0.086 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925