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 3d78_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVNKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.396 177.584 -0.314 0.000 1.274 1 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 1 A CB 0.000 18.751 19.000 -0.415 0.000 0.831 2 P HA 0.252 nan 4.420 nan 0.000 0.269 2 P C -0.184 176.812 177.300 -0.507 0.000 1.217 2 P CA -0.072 62.749 63.100 -0.466 0.000 0.783 2 P CB 0.440 31.783 31.700 -0.594 0.000 0.898 3 D N -0.092 120.170 120.400 -0.231 0.000 2.310 3 D HA -0.084 4.567 4.640 0.018 0.000 0.212 3 D C 1.565 177.818 176.300 -0.078 0.000 0.965 3 D CA 0.767 54.693 54.000 -0.122 0.000 0.879 3 D CB -0.217 40.572 40.800 -0.018 0.000 0.921 3 D HN 0.626 nan 8.370 nan 0.000 0.510 4 W N 0.780 122.034 121.300 -0.077 0.000 2.905 4 W HA 0.126 4.796 4.660 0.017 0.000 0.251 4 W C -0.070 176.390 176.519 -0.098 0.000 1.305 4 W CA -0.213 57.089 57.345 -0.071 0.000 1.465 4 W CB -0.642 28.782 29.460 -0.061 0.000 1.122 4 W HN -0.326 nan 8.180 nan 0.000 0.659 5 V N 4.789 124.330 119.914 -0.622 0.000 2.493 5 V HA -0.009 4.122 4.120 0.018 0.000 0.292 5 V C -1.664 174.345 176.094 -0.142 0.000 1.016 5 V CA -0.936 60.976 62.300 -0.646 0.000 1.097 5 V CB -0.245 30.915 31.823 -1.106 0.000 0.947 5 V HN -0.253 nan 8.190 nan 0.000 0.479 6 P HA 0.115 nan 4.420 nan 0.000 0.264 6 P C -1.956 175.386 177.300 0.071 0.000 1.193 6 P CA -0.953 62.166 63.100 0.032 0.000 0.763 6 P CB 0.140 31.858 31.700 0.030 0.000 0.810 7 P HA -0.228 nan 4.420 nan 0.000 0.217 7 P C 1.356 178.791 177.300 0.225 0.000 1.151 7 P CA 1.342 64.580 63.100 0.230 0.000 0.849 7 P CB -0.009 31.743 31.700 0.087 0.000 0.787 8 E N -0.371 119.885 120.200 0.094 0.000 2.204 8 E HA -0.136 4.225 4.350 0.018 0.000 0.195 8 E C 1.650 178.258 176.600 0.014 0.000 0.990 8 E CA 0.794 57.227 56.400 0.054 0.000 0.821 8 E CB -0.222 29.490 29.700 0.020 0.000 0.750 8 E HN 0.006 nan 8.360 nan 0.000 0.477 9 V N 0.550 120.420 119.914 -0.074 0.000 2.490 9 V HA -0.237 3.894 4.120 0.018 0.000 0.250 9 V C 1.778 177.727 176.094 -0.243 0.000 1.061 9 V CA 1.534 63.693 62.300 -0.236 0.000 1.064 9 V CB -0.620 30.992 31.823 -0.351 0.000 0.670 9 V HN 0.291 nan 8.190 nan 0.000 0.461 10 F N 0.345 120.268 119.950 -0.045 0.000 2.234 10 F HA -0.118 4.416 4.527 0.012 0.000 0.299 10 F C 2.265 178.067 175.800 0.002 0.000 1.087 10 F CA 1.496 59.484 58.000 -0.020 0.000 1.340 10 F CB -0.352 38.627 39.000 -0.034 0.000 1.031 10 F HN 0.223 nan 8.300 nan 0.000 0.500 11 D N -0.159 120.336 120.400 0.159 0.000 2.162 11 D HA -0.073 4.578 4.640 0.018 0.000 0.205 11 D C 2.270 178.621 176.300 0.084 0.000 0.964 11 D CA 0.592 54.656 54.000 0.107 0.000 0.847 11 D CB -0.600 40.251 40.800 0.085 0.000 0.988 11 D HN 0.173 nan 8.370 nan 0.000 0.480 12 L N 1.459 122.711 121.223 0.049 0.000 2.043 12 L HA -0.159 4.191 4.340 0.018 0.000 0.212 12 L C 2.196 179.176 176.870 0.183 0.000 1.075 12 L CA 1.413 56.294 54.840 0.069 0.000 0.752 12 L CB -0.335 41.685 42.059 -0.064 0.000 0.891 12 L HN 0.033 nan 8.230 nan 0.000 0.432 13 V N -3.552 116.420 119.914 0.097 0.000 3.541 13 V HA 0.234 4.365 4.120 0.018 0.000 0.267 13 V C 2.305 178.505 176.094 0.176 0.000 1.213 13 V CA 0.791 63.209 62.300 0.197 0.000 1.149 13 V CB -1.138 30.706 31.823 0.035 0.000 0.822 13 V HN 0.367 nan 8.190 nan 0.000 0.462 14 A N 1.049 123.951 122.820 0.137 0.000 1.902 14 A HA -0.236 4.095 4.320 0.018 0.000 0.217 14 A C 2.269 179.916 177.584 0.105 0.000 1.181 14 A CA 2.101 54.210 52.037 0.119 0.000 0.623 14 A CB -0.549 18.512 19.000 0.102 0.000 0.818 14 A HN 0.730 nan 8.150 nan 0.000 0.443 15 E N -0.303 119.953 120.200 0.093 0.000 2.047 15 E HA -0.221 4.140 4.350 0.018 0.000 0.191 15 E C 1.227 177.860 176.600 0.055 0.000 0.987 15 E CA 1.395 57.831 56.400 0.061 0.000 0.799 15 E CB -0.177 29.547 29.700 0.039 0.000 0.752 15 E HN 0.568 nan 8.360 nan 0.000 0.449 16 D N 0.322 120.754 120.400 0.054 0.000 2.224 16 D HA -0.136 4.515 4.640 0.018 0.000 0.205 16 D C 1.862 178.215 176.300 0.088 0.000 0.965 16 D CA 0.701 54.715 54.000 0.023 0.000 0.852 16 D CB -0.089 40.669 40.800 -0.070 0.000 0.947 16 D HN 0.228 nan 8.370 nan 0.000 0.494 17 K N 1.374 121.859 120.400 0.143 0.000 2.032 17 K HA -0.147 4.184 4.320 0.018 0.000 0.209 17 K C 2.068 178.812 176.600 0.239 0.000 1.048 17 K CA 1.448 57.878 56.287 0.238 0.000 0.927 17 K CB -0.026 32.610 32.500 0.227 0.000 0.712 17 K HN -0.036 nan 8.250 nan 0.000 0.441 18 A N 1.731 124.639 122.820 0.147 0.000 1.877 18 A HA -0.189 4.142 4.320 0.018 0.000 0.216 18 A C 2.241 179.890 177.584 0.107 0.000 1.186 18 A CA 1.677 53.780 52.037 0.110 0.000 0.620 18 A CB -0.671 18.374 19.000 0.074 0.000 0.822 18 A HN 0.481 nan 8.150 nan 0.000 0.443 19 R N -0.672 119.883 120.500 0.092 0.000 2.073 19 R HA -0.162 4.189 4.340 0.018 0.000 0.234 19 R C 2.180 178.546 176.300 0.111 0.000 1.134 19 R CA 2.065 58.207 56.100 0.070 0.000 0.952 19 R CB -0.728 29.594 30.300 0.036 0.000 0.850 19 R HN 0.549 nan 8.270 nan 0.000 0.433 20 c N 0.550 119.259 118.600 0.181 0.000 2.446 20 c HA -0.026 4.555 4.570 0.018 0.000 0.277 20 c C 2.707 177.079 174.090 0.470 0.000 1.275 20 c CA 0.684 57.205 56.329 0.320 0.000 1.727 20 c CB -0.750 41.890 42.510 0.216 0.000 2.010 20 c HN 0.578 nan 8.230 nan 0.000 0.486 21 M N 0.366 120.206 119.600 0.399 0.000 2.117 21 M HA -0.151 4.340 4.480 0.018 0.000 0.262 21 M C 2.406 178.776 176.300 0.117 0.000 1.065 21 M CA 1.614 57.021 55.300 0.178 0.000 1.114 21 M CB -0.577 32.044 32.600 0.035 0.000 1.361 21 M HN 0.328 nan 8.290 nan 0.000 0.408 22 S N 0.182 115.936 115.700 0.091 0.000 2.368 22 S HA -0.144 4.337 4.470 0.018 0.000 0.225 22 S C 1.713 176.314 174.600 0.001 0.000 1.030 22 S CA 1.258 59.481 58.200 0.038 0.000 0.999 22 S CB -0.297 62.920 63.200 0.027 0.000 0.844 22 S HN 0.476 nan 8.310 nan 0.000 0.459 23 E N -0.142 120.038 120.200 -0.033 0.000 2.153 23 E HA -0.118 4.243 4.350 0.018 0.000 0.194 23 E C 1.215 177.602 176.600 -0.354 0.000 0.988 23 E CA 0.885 57.155 56.400 -0.216 0.000 0.811 23 E CB -0.031 29.476 29.700 -0.320 0.000 0.746 23 E HN 0.579 nan 8.360 nan 0.000 0.466 24 H N -1.552 117.577 119.070 0.099 0.000 2.755 24 H HA 0.194 4.760 4.556 0.017 0.000 0.273 24 H C 1.112 176.475 175.328 0.059 0.000 1.055 24 H CA 0.702 56.808 56.048 0.097 0.000 1.191 24 H CB 1.407 31.267 29.762 0.162 0.000 1.536 24 H HN 0.276 nan 8.280 nan 0.000 0.529 25 G N 2.102 110.962 108.800 0.101 0.000 2.160 25 G HA2 -0.294 3.677 3.960 0.018 0.000 0.251 25 G HA3 -0.294 3.677 3.960 0.018 0.000 0.251 25 G C 0.276 175.197 174.900 0.035 0.000 1.008 25 G CA 0.624 45.757 45.100 0.054 0.000 0.724 25 G HN 0.347 nan 8.290 nan 0.000 0.514 26 T N 1.394 115.963 114.554 0.024 0.000 2.919 26 T HA 0.511 4.872 4.350 0.018 0.000 0.302 26 T C 0.902 175.541 174.700 -0.101 0.000 1.031 26 T CA 0.617 62.670 62.100 -0.078 0.000 1.127 26 T CB 1.455 70.158 68.868 -0.276 0.000 0.952 26 T HN 0.959 nan 8.240 nan 0.000 0.540 27 T N 0.377 114.875 114.554 -0.092 0.000 2.929 27 T HA 0.329 4.690 4.350 0.018 0.000 0.284 27 T C 1.132 175.777 174.700 -0.091 0.000 1.014 27 T CA -0.901 61.157 62.100 -0.070 0.000 1.051 27 T CB 1.667 70.515 68.868 -0.033 0.000 1.028 27 T HN 0.368 nan 8.240 nan 0.000 0.485 28 Q N 1.591 121.354 119.800 -0.061 0.000 2.181 28 Q HA -0.017 4.334 4.340 0.018 0.000 0.205 28 Q C 2.297 178.285 176.000 -0.021 0.000 0.980 28 Q CA 2.262 58.040 55.803 -0.042 0.000 0.862 28 Q CB -1.040 27.690 28.738 -0.014 0.000 0.905 28 Q HN 0.946 nan 8.270 nan 0.000 0.429 29 A N -0.017 122.794 122.820 -0.014 0.000 1.902 29 A HA -0.262 4.069 4.320 0.018 0.000 0.217 29 A C 2.016 179.604 177.584 0.007 0.000 1.181 29 A CA 1.699 53.737 52.037 0.001 0.000 0.623 29 A CB -0.573 18.428 19.000 0.002 0.000 0.818 29 A HN 0.553 nan 8.150 nan 0.000 0.443 30 Q N -0.686 119.110 119.800 -0.006 0.000 2.124 30 Q HA -0.099 4.252 4.340 0.018 0.000 0.202 30 Q C 1.999 178.015 176.000 0.026 0.000 0.977 30 Q CA 1.465 57.273 55.803 0.008 0.000 0.850 30 Q CB -0.276 28.456 28.738 -0.010 0.000 0.901 30 Q HN 0.761 nan 8.270 nan 0.000 0.429 31 I N 0.760 121.328 120.570 -0.002 0.000 2.252 31 I HA -0.253 3.928 4.170 0.018 0.000 0.245 31 I C 1.488 177.651 176.117 0.076 0.000 1.102 31 I CA 0.906 62.228 61.300 0.037 0.000 1.385 31 I CB -0.224 37.776 38.000 -0.001 0.000 1.064 31 I HN 0.138 nan 8.210 nan 0.000 0.414 32 D N 0.989 121.421 120.400 0.054 0.000 2.182 32 D HA -0.187 4.464 4.640 0.018 0.000 0.201 32 D C 1.701 178.042 176.300 0.069 0.000 0.986 32 D CA 1.240 55.276 54.000 0.060 0.000 0.847 32 D CB -0.351 40.472 40.800 0.039 0.000 0.942 32 D HN 0.324 nan 8.370 nan 0.000 0.467 33 D N -0.090 120.349 120.400 0.066 0.000 2.117 33 D HA -0.079 4.572 4.640 0.018 0.000 0.198 33 D C 2.326 178.684 176.300 0.097 0.000 0.982 33 D CA 0.292 54.335 54.000 0.071 0.000 0.828 33 D CB -0.306 40.531 40.800 0.061 0.000 0.967 33 D HN 0.068 nan 8.370 nan 0.000 0.464 34 V N 1.852 121.841 119.914 0.124 0.000 2.332 34 V HA -0.235 3.896 4.120 0.018 0.000 0.248 34 V C 1.953 178.156 176.094 0.182 0.000 1.055 34 V CA 1.502 63.903 62.300 0.168 0.000 1.038 34 V CB -0.451 31.506 31.823 0.224 0.000 0.651 34 V HN 0.208 nan 8.190 nan 0.000 0.450 35 N N 0.689 119.489 118.700 0.167 0.000 2.453 35 N HA -0.126 4.625 4.740 0.018 0.000 0.183 35 N C 1.627 177.211 175.510 0.123 0.000 1.041 35 N CA 1.137 54.285 53.050 0.163 0.000 0.900 35 N CB -0.182 38.390 38.487 0.142 0.000 0.961 35 N HN 0.699 nan 8.380 nan 0.000 0.443 36 K N -0.479 119.981 120.400 0.100 0.000 2.437 36 K HA 0.213 4.544 4.320 0.018 0.000 0.205 36 K C 0.609 177.254 176.600 0.076 0.000 1.026 36 K CA 0.377 56.710 56.287 0.078 0.000 1.153 36 K CB 0.226 32.762 32.500 0.059 0.000 0.863 36 K HN -0.034 nan 8.250 nan 0.000 0.502 37 G N 1.590 110.446 108.800 0.094 0.000 2.136 37 G HA2 -0.203 3.768 3.960 0.018 0.000 0.242 37 G HA3 -0.203 3.768 3.960 0.018 0.000 0.242 37 G C -0.759 174.178 174.900 0.062 0.000 0.989 37 G CA -0.111 45.035 45.100 0.077 0.000 0.682 37 G HN 0.439 nan 8.290 nan 0.000 0.522 38 N N 0.213 118.956 118.700 0.073 0.000 3.112 38 N HA 0.405 5.156 4.740 0.018 0.000 0.270 38 N C -0.459 175.102 175.510 0.084 0.000 1.385 38 N CA -0.287 52.803 53.050 0.067 0.000 0.986 38 N CB 1.162 39.684 38.487 0.058 0.000 1.261 38 N HN 0.364 nan 8.380 nan 0.000 0.495 39 L N 1.807 123.085 121.223 0.092 0.000 2.292 39 L HA 0.502 4.853 4.340 0.018 0.000 0.284 39 L C -0.236 176.756 176.870 0.202 0.000 1.065 39 L CA -0.794 54.129 54.840 0.138 0.000 0.806 39 L CB 1.221 43.338 42.059 0.097 0.000 1.175 39 L HN 0.137 nan 8.230 nan 0.000 0.431 40 V N 1.935 121.961 119.914 0.187 0.000 2.769 40 V HA 0.598 4.729 4.120 0.018 0.000 0.312 40 V C -0.132 175.975 176.094 0.022 0.000 1.061 40 V CA -0.935 61.437 62.300 0.120 0.000 0.931 40 V CB 1.724 33.575 31.823 0.046 0.000 1.010 40 V HN 0.803 nan 8.190 nan 0.000 0.433 41 N N 2.587 121.116 118.700 -0.286 0.000 2.968 41 N HA 0.234 4.985 4.740 0.018 0.000 0.271 41 N C -0.472 174.886 175.510 -0.254 0.000 1.174 41 N CA 0.124 52.814 53.050 -0.600 0.000 1.096 41 N CB -0.423 37.413 38.487 -1.085 0.000 1.403 41 N HN 0.923 nan 8.380 nan 0.000 0.522 42 E N 1.732 121.865 120.200 -0.112 0.000 2.224 42 E HA 0.258 4.619 4.350 0.018 0.000 0.265 42 E C -1.844 174.749 176.600 -0.011 0.000 0.878 42 E CA -1.998 54.372 56.400 -0.050 0.000 0.759 42 E CB 1.982 31.672 29.700 -0.016 0.000 1.164 42 E HN 0.196 nan 8.360 nan 0.000 0.414 43 P HA -0.246 nan 4.420 nan 0.000 0.217 43 P C 1.326 178.658 177.300 0.054 0.000 1.148 43 P CA 1.340 64.451 63.100 0.019 0.000 0.828 43 P CB 0.165 31.883 31.700 0.030 0.000 0.783 44 S N -1.669 114.073 115.700 0.070 0.000 2.419 44 S HA -0.163 4.318 4.470 0.018 0.000 0.235 44 S C 1.813 176.475 174.600 0.103 0.000 1.019 44 S CA 1.148 59.410 58.200 0.102 0.000 0.982 44 S CB -1.091 62.150 63.200 0.069 0.000 0.789 44 S HN 0.068 nan 8.310 nan 0.000 0.490 45 I N 2.133 122.759 120.570 0.093 0.000 3.300 45 I HA 0.048 4.229 4.170 0.018 0.000 0.279 45 I C 2.365 178.593 176.117 0.185 0.000 1.172 45 I CA 1.311 62.697 61.300 0.143 0.000 1.431 45 I CB -0.399 37.671 38.000 0.118 0.000 1.240 45 I HN 0.453 nan 8.210 nan 0.000 0.453 46 T N -1.931 112.699 114.554 0.126 0.000 2.857 46 T HA -0.151 4.210 4.350 0.018 0.000 0.266 46 T C 2.001 176.751 174.700 0.084 0.000 1.048 46 T CA 1.554 63.737 62.100 0.137 0.000 1.139 46 T CB -1.450 67.485 68.868 0.111 0.000 0.874 46 T HN 0.370 nan 8.240 nan 0.000 0.455 47 c N 0.321 118.905 118.600 -0.026 0.000 2.464 47 c HA 0.175 4.756 4.570 0.018 0.000 0.278 47 c C 2.329 176.175 174.090 -0.407 0.000 1.375 47 c CA -0.202 56.001 56.329 -0.211 0.000 1.761 47 c CB -1.702 40.604 42.510 -0.340 0.000 1.944 47 c HN 0.635 nan 8.230 nan 0.000 0.509 48 Y N 1.813 121.903 120.300 -0.350 0.000 2.145 48 Y HA -0.220 4.340 4.550 0.017 0.000 0.286 48 Y C 2.418 178.306 175.900 -0.021 0.000 1.145 48 Y CA 1.718 59.735 58.100 -0.138 0.000 1.148 48 Y CB -0.548 37.917 38.460 0.008 0.000 0.981 48 Y HN 0.228 nan 8.280 nan 0.000 0.507 49 M N -1.364 118.218 119.600 -0.030 0.000 2.080 49 M HA -0.265 4.226 4.480 0.018 0.000 0.260 49 M C 2.153 178.407 176.300 -0.076 0.000 1.068 49 M CA 2.273 57.537 55.300 -0.060 0.000 1.109 49 M CB -0.854 31.863 32.600 0.196 0.000 1.342 49 M HN 0.473 nan 8.290 nan 0.000 0.405 50 Y N 0.280 120.535 120.300 -0.074 0.000 2.128 50 Y HA -0.344 4.219 4.550 0.021 0.000 0.284 50 Y C 2.712 178.559 175.900 -0.087 0.000 1.154 50 Y CA 1.920 59.988 58.100 -0.053 0.000 1.149 50 Y CB -0.822 37.612 38.460 -0.042 0.000 0.976 50 Y HN 0.360 nan 8.280 nan 0.000 0.505 51 c N -0.146 118.379 118.600 -0.125 0.000 2.398 51 c HA -0.196 4.385 4.570 0.018 0.000 0.276 51 c C 2.704 176.638 174.090 -0.261 0.000 1.222 51 c CA 1.522 57.778 56.329 -0.122 0.000 1.746 51 c CB -1.701 40.851 42.510 0.070 0.000 2.039 51 c HN 0.709 nan 8.230 nan 0.000 0.470 52 L N 0.318 121.336 121.223 -0.341 0.000 2.072 52 L HA 0.085 4.436 4.340 0.018 0.000 0.205 52 L C 2.329 179.115 176.870 -0.141 0.000 1.079 52 L CA 1.641 56.324 54.840 -0.260 0.000 0.752 52 L CB -0.772 41.047 42.059 -0.401 0.000 0.906 52 L HN 0.350 nan 8.230 nan 0.000 0.436 53 L N -0.738 120.350 121.223 -0.226 0.000 2.012 53 L HA -0.208 4.142 4.340 0.018 0.000 0.210 53 L C 2.618 179.364 176.870 -0.207 0.000 1.073 53 L CA 1.497 56.230 54.840 -0.179 0.000 0.748 53 L CB -0.700 41.246 42.059 -0.188 0.000 0.891 53 L HN 0.330 nan 8.230 nan 0.000 0.431 54 E N 0.643 120.598 120.200 -0.409 0.000 2.110 54 E HA -0.230 4.131 4.350 0.018 0.000 0.193 54 E C 2.143 178.589 176.600 -0.258 0.000 0.988 54 E CA 1.351 57.520 56.400 -0.385 0.000 0.804 54 E CB 0.052 29.409 29.700 -0.572 0.000 0.745 54 E HN 0.433 nan 8.360 nan 0.000 0.458 55 A N -0.184 122.462 122.820 -0.292 0.000 2.024 55 A HA -0.147 4.184 4.320 0.018 0.000 0.220 55 A C 1.559 178.738 177.584 -0.676 0.000 1.164 55 A CA 1.118 52.883 52.037 -0.454 0.000 0.643 55 A CB -0.574 18.095 19.000 -0.552 0.000 0.806 55 A HN 0.245 nan 8.150 nan 0.000 0.451 56 F N -0.452 119.422 119.950 -0.127 0.000 2.639 56 F HA 0.240 4.771 4.527 0.006 0.000 0.302 56 F C 1.223 176.970 175.800 -0.088 0.000 1.097 56 F CA 0.295 58.235 58.000 -0.101 0.000 1.294 56 F CB -0.041 38.891 39.000 -0.112 0.000 1.027 56 F HN 0.122 nan 8.300 nan 0.000 0.550 57 S N 0.016 115.702 115.700 -0.022 0.000 3.476 57 S HA -0.237 4.243 4.470 0.018 0.000 0.309 57 S C 1.373 175.970 174.600 -0.005 0.000 1.222 57 S CA 0.655 58.841 58.200 -0.024 0.000 0.922 57 S CB -1.938 61.257 63.200 -0.009 0.000 1.023 57 S HN 0.446 nan 8.310 nan 0.000 0.591 58 L N -0.021 121.201 121.223 -0.003 0.000 2.291 58 L HA 0.058 4.409 4.340 0.018 0.000 0.214 58 L C 1.068 177.930 176.870 -0.013 0.000 1.120 58 L CA 1.124 55.960 54.840 -0.008 0.000 0.799 58 L CB -0.116 41.928 42.059 -0.024 0.000 0.925 58 L HN 0.532 nan 8.230 nan 0.000 0.446 59 V N -4.300 115.589 119.914 -0.042 0.000 3.007 59 V HA 0.532 4.663 4.120 0.018 0.000 0.311 59 V C -0.952 175.139 176.094 -0.004 0.000 1.120 59 V CA -1.214 61.082 62.300 -0.007 0.000 0.980 59 V CB 1.954 33.782 31.823 0.009 0.000 1.033 59 V HN 0.084 nan 8.190 nan 0.000 0.429 60 D N 0.689 121.120 120.400 0.053 0.000 2.511 60 D HA 0.273 4.924 4.640 0.018 0.000 0.276 60 D C 0.496 176.885 176.300 0.149 0.000 1.220 60 D CA -0.290 53.751 54.000 0.068 0.000 1.077 60 D CB 0.374 41.208 40.800 0.055 0.000 1.126 60 D HN 0.470 nan 8.370 nan 0.000 0.583 61 D N -1.038 119.437 120.400 0.125 0.000 2.351 61 D HA -0.088 4.563 4.640 0.018 0.000 0.216 61 D C 0.498 176.866 176.300 0.113 0.000 0.968 61 D CA 0.891 54.980 54.000 0.147 0.000 0.899 61 D CB 0.028 40.877 40.800 0.082 0.000 0.907 61 D HN 0.526 nan 8.370 nan 0.000 0.514 62 E N -0.679 119.580 120.200 0.098 0.000 2.558 62 E HA 0.415 4.776 4.350 0.018 0.000 0.205 62 E C 0.398 177.053 176.600 0.091 0.000 1.006 62 E CA 0.019 56.454 56.400 0.059 0.000 0.961 62 E CB 0.710 30.432 29.700 0.038 0.000 1.044 62 E HN 0.084 nan 8.360 nan 0.000 0.465 63 A N 1.499 124.441 122.820 0.203 0.000 2.872 63 A HA -0.186 4.145 4.320 0.018 0.000 0.273 63 A C -0.328 177.344 177.584 0.147 0.000 1.442 63 A CA 0.360 52.556 52.037 0.264 0.000 0.801 63 A CB -2.028 17.102 19.000 0.217 0.000 1.031 63 A HN 0.319 nan 8.150 nan 0.000 0.582 64 N N -0.002 118.762 118.700 0.106 0.000 2.434 64 N HA 0.420 5.171 4.740 0.018 0.000 0.272 64 N C 0.132 175.681 175.510 0.066 0.000 1.040 64 N CA -0.074 53.019 53.050 0.072 0.000 0.956 64 N CB 1.521 40.039 38.487 0.052 0.000 1.108 64 N HN 0.228 nan 8.380 nan 0.000 0.481 65 V N 1.771 121.723 119.914 0.063 0.000 2.655 65 V HA -0.051 4.080 4.120 0.018 0.000 0.300 65 V C 0.750 176.866 176.094 0.037 0.000 1.044 65 V CA -0.038 62.295 62.300 0.054 0.000 1.095 65 V CB 0.744 32.608 31.823 0.068 0.000 0.952 65 V HN 0.547 nan 8.190 nan 0.000 0.485 66 D N 3.864 124.280 120.400 0.028 0.000 2.380 66 D HA 0.140 4.791 4.640 0.018 0.000 0.230 66 D C 1.040 177.350 176.300 0.018 0.000 1.154 66 D CA -0.129 53.883 54.000 0.020 0.000 0.859 66 D CB 1.115 41.925 40.800 0.015 0.000 1.045 66 D HN 0.649 nan 8.370 nan 0.000 0.495 67 E N 2.182 122.392 120.200 0.017 0.000 2.110 67 E HA -0.167 4.194 4.350 0.018 0.000 0.193 67 E C 0.780 177.385 176.600 0.008 0.000 0.988 67 E CA 0.867 57.276 56.400 0.014 0.000 0.804 67 E CB 0.355 30.062 29.700 0.012 0.000 0.745 67 E HN 0.516 nan 8.360 nan 0.000 0.458 68 D N 0.746 121.151 120.400 0.007 0.000 2.097 68 D HA -0.140 4.511 4.640 0.018 0.000 0.195 68 D C 1.990 178.293 176.300 0.004 0.000 0.989 68 D CA 0.938 54.941 54.000 0.004 0.000 0.827 68 D CB -0.185 40.618 40.800 0.005 0.000 0.966 68 D HN 0.199 nan 8.370 nan 0.000 0.456 69 I N 0.231 120.805 120.570 0.007 0.000 2.353 69 I HA -0.190 3.991 4.170 0.018 0.000 0.248 69 I C 2.495 178.612 176.117 -0.000 0.000 1.119 69 I CA 0.545 61.849 61.300 0.008 0.000 1.417 69 I CB -0.131 37.878 38.000 0.015 0.000 1.078 69 I HN -0.028 nan 8.210 nan 0.000 0.421 70 M N 0.642 120.241 119.600 -0.002 0.000 2.086 70 M HA -0.213 4.278 4.480 0.018 0.000 0.261 70 M C 2.264 178.557 176.300 -0.011 0.000 1.067 70 M CA 1.922 57.215 55.300 -0.011 0.000 1.116 70 M CB -0.001 32.598 32.600 -0.001 0.000 1.348 70 M HN 0.159 nan 8.290 nan 0.000 0.407 71 L N -0.707 120.511 121.223 -0.008 0.000 2.083 71 L HA -0.116 4.235 4.340 0.018 0.000 0.209 71 L C 2.568 179.430 176.870 -0.013 0.000 1.083 71 L CA 1.211 56.042 54.840 -0.014 0.000 0.752 71 L CB -1.308 40.743 42.059 -0.013 0.000 0.899 71 L HN 0.484 nan 8.230 nan 0.000 0.433 72 G N 0.125 108.920 108.800 -0.008 0.000 2.442 72 G HA2 -0.290 3.681 3.960 0.018 0.000 0.219 72 G HA3 -0.290 3.681 3.960 0.018 0.000 0.219 72 G C 1.556 176.451 174.900 -0.010 0.000 1.141 72 G CA 0.848 45.944 45.100 -0.006 0.000 0.763 72 G HN 0.229 nan 8.290 nan 0.000 0.554 73 L N -0.018 121.195 121.223 -0.017 0.000 2.209 73 L HA 0.420 4.771 4.340 0.018 0.000 0.207 73 L C 1.284 178.156 176.870 0.002 0.000 1.094 73 L CA 0.295 55.117 54.840 -0.031 0.000 0.790 73 L CB -0.187 41.828 42.059 -0.073 0.000 0.932 73 L HN 0.062 nan 8.230 nan 0.000 0.447 74 L N 1.885 123.116 121.223 0.014 0.000 2.439 74 L HA 0.198 4.549 4.340 0.018 0.000 0.269 74 L C -1.789 175.090 176.870 0.015 0.000 1.179 74 L CA -1.768 53.095 54.840 0.038 0.000 0.828 74 L CB -0.055 41.990 42.059 -0.023 0.000 1.106 74 L HN 0.059 nan 8.230 nan 0.000 0.467 75 P HA 0.023 nan 4.420 nan 0.000 0.272 75 P C -0.346 176.934 177.300 -0.033 0.000 1.230 75 P CA -0.348 62.764 63.100 0.020 0.000 0.788 75 P CB 0.706 32.450 31.700 0.073 0.000 0.949 76 D N 0.252 120.639 120.400 -0.022 0.000 2.149 76 D HA -0.202 4.449 4.640 0.018 0.000 0.198 76 D C 1.798 178.064 176.300 -0.057 0.000 0.990 76 D CA 1.375 55.355 54.000 -0.033 0.000 0.839 76 D CB -0.430 40.358 40.800 -0.019 0.000 0.948 76 D HN 0.580 nan 8.370 nan 0.000 0.460 77 Q N -0.171 119.591 119.800 -0.062 0.000 2.234 77 Q HA -0.141 4.210 4.340 0.018 0.000 0.206 77 Q C 1.200 177.105 176.000 -0.159 0.000 0.980 77 Q CA 0.839 56.589 55.803 -0.089 0.000 0.869 77 Q CB 0.123 28.822 28.738 -0.066 0.000 0.912 77 Q HN 0.196 nan 8.270 nan 0.000 0.436 78 L N 0.503 121.597 121.223 -0.215 0.000 2.640 78 L HA 0.074 4.425 4.340 0.018 0.000 0.230 78 L C 1.897 178.654 176.870 -0.187 0.000 1.123 78 L CA 0.380 55.040 54.840 -0.300 0.000 0.900 78 L CB -0.087 41.646 42.059 -0.543 0.000 1.146 78 L HN 0.274 nan 8.230 nan 0.000 0.484 79 Q N 0.311 120.039 119.800 -0.121 0.000 2.061 79 Q HA -0.252 4.099 4.340 0.018 0.000 0.204 79 Q C 1.822 177.780 176.000 -0.069 0.000 0.984 79 Q CA 1.611 57.366 55.803 -0.080 0.000 0.846 79 Q CB 0.068 28.773 28.738 -0.055 0.000 0.902 79 Q HN 0.563 nan 8.270 nan 0.000 0.421 80 E N 0.725 120.885 120.200 -0.068 0.000 2.031 80 E HA -0.171 4.190 4.350 0.018 0.000 0.193 80 E C 2.101 178.667 176.600 -0.057 0.000 0.994 80 E CA 0.774 57.142 56.400 -0.054 0.000 0.800 80 E CB 0.116 29.787 29.700 -0.048 0.000 0.752 80 E HN 0.220 nan 8.360 nan 0.000 0.447 81 R N -0.025 120.428 120.500 -0.079 0.000 2.081 81 R HA -0.109 4.242 4.340 0.018 0.000 0.235 81 R C 2.425 178.687 176.300 -0.063 0.000 1.131 81 R CA 1.147 57.201 56.100 -0.076 0.000 0.960 81 R CB -0.315 29.918 30.300 -0.111 0.000 0.856 81 R HN 0.184 nan 8.270 nan 0.000 0.436 82 A N 0.829 123.600 122.820 -0.081 0.000 1.930 82 A HA -0.224 4.107 4.320 0.018 0.000 0.217 82 A C 2.111 179.682 177.584 -0.022 0.000 1.175 82 A CA 1.369 53.376 52.037 -0.050 0.000 0.627 82 A CB -0.379 18.580 19.000 -0.069 0.000 0.815 82 A HN 0.207 nan 8.150 nan 0.000 0.443 83 Q N 0.206 119.989 119.800 -0.028 0.000 2.124 83 Q HA -0.118 4.232 4.340 0.018 0.000 0.202 83 Q C 2.195 178.189 176.000 -0.010 0.000 0.977 83 Q CA 2.168 57.962 55.803 -0.016 0.000 0.850 83 Q CB -0.571 28.156 28.738 -0.019 0.000 0.901 83 Q HN 0.552 nan 8.270 nan 0.000 0.429 84 S N -1.418 114.273 115.700 -0.015 0.000 2.345 84 S HA -0.094 4.387 4.470 0.018 0.000 0.220 84 S C 1.860 176.459 174.600 -0.003 0.000 1.031 84 S CA 1.268 59.462 58.200 -0.010 0.000 0.996 84 S CB -0.454 62.737 63.200 -0.015 0.000 0.882 84 S HN 0.300 nan 8.310 nan 0.000 0.445 85 V N 2.412 122.327 119.914 0.001 0.000 2.332 85 V HA -0.230 3.901 4.120 0.018 0.000 0.248 85 V C 2.507 178.613 176.094 0.020 0.000 1.055 85 V CA 2.280 64.589 62.300 0.015 0.000 1.038 85 V CB -0.645 31.199 31.823 0.035 0.000 0.651 85 V HN 0.549 nan 8.190 nan 0.000 0.450 86 M N -0.074 119.540 119.600 0.022 0.000 2.175 86 M HA -0.074 4.417 4.480 0.018 0.000 0.264 86 M C 2.306 178.614 176.300 0.013 0.000 1.063 86 M CA 1.892 57.207 55.300 0.025 0.000 1.119 86 M CB -0.903 31.713 32.600 0.026 0.000 1.377 86 M HN 0.506 nan 8.290 nan 0.000 0.415 87 G N 0.896 109.700 108.800 0.006 0.000 2.440 87 G HA2 -0.225 3.746 3.960 0.018 0.000 0.218 87 G HA3 -0.225 3.746 3.960 0.018 0.000 0.218 87 G C 1.628 176.528 174.900 0.000 0.000 1.154 87 G CA 0.950 46.051 45.100 0.002 0.000 0.767 87 G HN 0.407 nan 8.290 nan 0.000 0.552 88 K N -1.064 119.336 120.400 -0.001 0.000 2.243 88 K HA 0.128 4.459 4.320 0.018 0.000 0.201 88 K C 1.859 178.453 176.600 -0.010 0.000 1.051 88 K CA 0.654 56.937 56.287 -0.006 0.000 0.970 88 K CB 0.132 32.627 32.500 -0.008 0.000 0.755 88 K HN 0.324 nan 8.250 nan 0.000 0.465 89 c N 0.097 118.693 118.600 -0.007 0.000 3.403 89 c HA 0.365 4.946 4.570 0.018 0.000 0.317 89 c C 0.284 174.370 174.090 -0.007 0.000 1.346 89 c CA -0.637 55.682 56.329 -0.017 0.000 1.743 89 c CB -0.088 42.408 42.510 -0.023 0.000 2.308 89 c HN 0.204 nan 8.230 nan 0.000 0.675 90 L N 2.236 123.462 121.223 0.005 0.000 2.330 90 L HA 0.509 4.860 4.340 0.018 0.000 0.271 90 L C -2.097 174.777 176.870 0.007 0.000 1.013 90 L CA -1.433 53.413 54.840 0.011 0.000 0.816 90 L CB 0.919 42.991 42.059 0.022 0.000 1.287 90 L HN -0.037 nan 8.230 nan 0.000 0.435 91 P HA 0.134 nan 4.420 nan 0.000 0.274 91 P C -0.485 176.823 177.300 0.012 0.000 1.231 91 P CA -0.410 62.699 63.100 0.014 0.000 0.790 91 P CB 0.591 32.299 31.700 0.014 0.000 0.951 92 T N -1.317 113.250 114.554 0.021 0.000 2.903 92 T HA 0.333 4.694 4.350 0.018 0.000 0.314 92 T C 0.208 174.917 174.700 0.015 0.000 1.078 92 T CA -0.328 61.783 62.100 0.019 0.000 1.114 92 T CB 0.154 69.047 68.868 0.041 0.000 0.987 92 T HN 0.503 nan 8.240 nan 0.000 0.548 93 S N 0.728 116.434 115.700 0.010 0.000 2.536 93 S HA 0.795 5.275 4.470 0.018 0.000 0.271 93 S C -0.478 174.129 174.600 0.012 0.000 1.134 93 S CA 0.122 58.328 58.200 0.009 0.000 0.897 93 S CB 1.191 64.393 63.200 0.004 0.000 1.094 93 S HN 1.815 nan 8.310 nan 0.000 0.473 94 G N 1.303 110.109 108.800 0.010 0.000 2.328 94 G HA2 0.316 4.287 3.960 0.018 0.000 0.299 94 G HA3 0.316 4.287 3.960 0.018 0.000 0.299 94 G C 0.412 175.313 174.900 0.001 0.000 1.435 94 G CA 0.186 45.294 45.100 0.013 0.000 0.865 94 G HN 1.393 nan 8.290 nan 0.000 0.601 95 S N -0.972 114.726 115.700 -0.003 0.000 2.406 95 S HA 0.212 4.693 4.470 0.018 0.000 0.228 95 S C 0.681 175.267 174.600 -0.023 0.000 1.020 95 S CA 2.028 60.220 58.200 -0.013 0.000 0.965 95 S CB -0.261 62.930 63.200 -0.016 0.000 0.798 95 S HN 1.309 nan 8.310 nan 0.000 0.488 96 D N -0.677 119.704 120.400 -0.032 0.000 2.664 96 D HA 0.345 4.996 4.640 0.018 0.000 0.292 96 D C 0.060 176.313 176.300 -0.079 0.000 1.214 96 D CA -0.878 53.087 54.000 -0.058 0.000 0.932 96 D CB -0.074 40.687 40.800 -0.065 0.000 1.420 96 D HN -0.162 nan 8.370 nan 0.000 0.471 97 N N -0.497 118.107 118.700 -0.160 0.000 2.166 97 N HA -0.081 4.670 4.740 0.018 0.000 0.186 97 N C 1.591 177.011 175.510 -0.150 0.000 1.019 97 N CA 1.282 54.185 53.050 -0.244 0.000 0.856 97 N CB -0.624 37.465 38.487 -0.663 0.000 0.993 97 N HN 0.496 nan 8.380 nan 0.000 0.426 98 c N 0.374 118.893 118.600 -0.134 0.000 2.446 98 c HA 0.022 4.603 4.570 0.018 0.000 0.277 98 c C 2.405 176.520 174.090 0.041 0.000 1.275 98 c CA 0.114 56.427 56.329 -0.026 0.000 1.727 98 c CB -1.433 41.052 42.510 -0.042 0.000 2.010 98 c HN 0.499 nan 8.230 nan 0.000 0.486 99 N N 0.858 119.566 118.700 0.014 0.000 2.104 99 N HA -0.138 4.613 4.740 0.018 0.000 0.190 99 N C 1.726 177.292 175.510 0.093 0.000 1.024 99 N CA 1.227 54.311 53.050 0.057 0.000 0.853 99 N CB -0.159 38.335 38.487 0.012 0.000 1.008 99 N HN 0.546 nan 8.380 nan 0.000 0.424 100 K N 0.109 120.539 120.400 0.051 0.000 2.063 100 K HA -0.087 4.244 4.320 0.018 0.000 0.208 100 K C 1.488 178.123 176.600 0.059 0.000 1.048 100 K CA 0.872 57.188 56.287 0.050 0.000 0.928 100 K CB -0.025 32.502 32.500 0.045 0.000 0.713 100 K HN 0.173 nan 8.250 nan 0.000 0.442 101 I N 0.101 120.732 120.570 0.102 0.000 2.286 101 I HA -0.229 3.952 4.170 0.018 0.000 0.245 101 I C 2.237 178.363 176.117 0.015 0.000 1.104 101 I CA 1.206 62.572 61.300 0.110 0.000 1.397 101 I CB -1.111 37.020 38.000 0.218 0.000 1.072 101 I HN 0.144 nan 8.210 nan 0.000 0.417 102 Y N 2.958 123.232 120.300 -0.043 0.000 2.114 102 Y HA -0.299 4.261 4.550 0.018 0.000 0.282 102 Y C 2.411 178.223 175.900 -0.147 0.000 1.165 102 Y CA 1.960 60.006 58.100 -0.090 0.000 1.148 102 Y CB -0.370 38.061 38.460 -0.049 0.000 0.972 102 Y HN 0.222 nan 8.280 nan 0.000 0.504 103 N N 0.341 118.991 118.700 -0.082 0.000 2.120 103 N HA -0.172 4.578 4.740 0.018 0.000 0.188 103 N C 1.862 177.213 175.510 -0.266 0.000 1.024 103 N CA 1.430 54.383 53.050 -0.163 0.000 0.852 103 N CB -0.776 37.702 38.487 -0.016 0.000 1.003 103 N HN 0.436 nan 8.380 nan 0.000 0.424 104 L N 1.157 122.233 121.223 -0.244 0.000 2.017 104 L HA -0.030 4.321 4.340 0.018 0.000 0.208 104 L C 2.102 178.608 176.870 -0.606 0.000 1.073 104 L CA 1.682 56.343 54.840 -0.298 0.000 0.745 104 L CB -1.004 40.949 42.059 -0.177 0.000 0.894 104 L HN 0.130 nan 8.230 nan 0.000 0.432 105 A N -0.567 121.692 122.820 -0.934 0.000 1.908 105 A HA -0.196 4.135 4.320 0.018 0.000 0.218 105 A C 2.236 179.333 177.584 -0.812 0.000 1.181 105 A CA 1.791 52.973 52.037 -1.424 0.000 0.627 105 A CB -0.541 17.695 19.000 -1.273 0.000 0.818 105 A HN 0.423 nan 8.150 nan 0.000 0.445 106 K N -0.502 119.497 120.400 -0.669 0.000 2.057 106 K HA -0.147 4.184 4.320 0.018 0.000 0.207 106 K C 2.134 178.550 176.600 -0.307 0.000 1.049 106 K CA 1.287 57.288 56.287 -0.477 0.000 0.931 106 K CB -1.395 30.790 32.500 -0.524 0.000 0.714 106 K HN 0.593 nan 8.250 nan 0.000 0.440 107 c N 0.975 119.403 118.600 -0.287 0.000 2.429 107 c HA -0.074 4.507 4.570 0.018 0.000 0.277 107 c C 2.722 176.729 174.090 -0.138 0.000 1.262 107 c CA 0.624 56.848 56.329 -0.175 0.000 1.733 107 c CB -0.707 41.717 42.510 -0.143 0.000 2.010 107 c HN 0.225 nan 8.230 nan 0.000 0.483 108 V N 0.752 120.559 119.914 -0.179 0.000 2.427 108 V HA -0.185 3.946 4.120 0.018 0.000 0.248 108 V C 2.520 178.597 176.094 -0.029 0.000 1.051 108 V CA 2.215 64.480 62.300 -0.059 0.000 1.048 108 V CB -0.984 30.859 31.823 0.033 0.000 0.666 108 V HN 0.619 nan 8.190 nan 0.000 0.456 109 Q N 0.783 120.523 119.800 -0.101 0.000 2.181 109 Q HA -0.254 4.097 4.340 0.018 0.000 0.205 109 Q C 2.101 178.086 176.000 -0.026 0.000 0.980 109 Q CA 2.248 58.025 55.803 -0.044 0.000 0.862 109 Q CB -0.377 28.300 28.738 -0.101 0.000 0.905 109 Q HN 0.744 nan 8.270 nan 0.000 0.429 110 E N -0.895 119.275 120.200 -0.050 0.000 2.051 110 E HA -0.185 4.176 4.350 0.018 0.000 0.192 110 E C 1.653 178.247 176.600 -0.009 0.000 0.991 110 E CA 1.658 58.038 56.400 -0.032 0.000 0.799 110 E CB -0.095 29.579 29.700 -0.044 0.000 0.748 110 E HN 0.527 nan 8.360 nan 0.000 0.449 111 S N -0.727 114.971 115.700 -0.004 0.000 2.460 111 S HA 0.262 4.743 4.470 0.018 0.000 0.226 111 S C 0.959 175.573 174.600 0.023 0.000 1.057 111 S CA 0.145 58.349 58.200 0.007 0.000 0.948 111 S CB 0.871 64.072 63.200 0.001 0.000 0.822 111 S HN 0.253 nan 8.310 nan 0.000 0.512 112 A N 2.127 124.971 122.820 0.040 0.000 3.355 112 A HA 0.591 4.922 4.320 0.018 0.000 0.290 112 A C -1.869 175.786 177.584 0.119 0.000 0.973 112 A CA -1.166 50.912 52.037 0.068 0.000 0.933 112 A CB 0.612 19.648 19.000 0.061 0.000 1.138 112 A HN 0.342 nan 8.150 nan 0.000 0.490 113 P HA -0.179 nan 4.420 nan 0.000 0.219 113 P C 0.577 178.010 177.300 0.221 0.000 1.146 113 P CA 1.539 64.726 63.100 0.144 0.000 0.808 113 P CB 0.118 31.879 31.700 0.102 0.000 0.779 114 D N -0.659 119.873 120.400 0.221 0.000 2.349 114 D HA -0.032 4.618 4.640 0.018 0.000 0.224 114 D C 1.610 178.204 176.300 0.491 0.000 1.029 114 D CA 0.259 54.447 54.000 0.314 0.000 0.879 114 D CB -0.789 40.173 40.800 0.270 0.000 0.906 114 D HN 0.073 nan 8.370 nan 0.000 0.528 115 V N -0.386 119.761 119.914 0.389 0.000 2.725 115 V HA 0.025 4.155 4.120 0.018 0.000 0.247 115 V C 0.902 177.336 176.094 0.567 0.000 1.058 115 V CA 0.126 62.669 62.300 0.405 0.000 1.080 115 V CB -0.190 31.739 31.823 0.177 0.000 0.713 115 V HN 0.338 nan 8.190 nan 0.000 0.465 116 W N 2.037 123.519 121.300 0.303 0.000 2.376 116 W HA 0.527 5.201 4.660 0.023 0.000 0.322 116 W C -0.954 175.750 176.519 0.307 0.000 1.160 116 W CA -0.568 56.901 57.345 0.206 0.000 1.218 116 W CB 1.623 31.131 29.460 0.080 0.000 1.205 116 W HN 0.185 nan 8.180 nan 0.000 0.559 117 F N 2.716 122.467 119.950 -0.333 0.000 2.713 117 F HA 0.685 5.221 4.527 0.015 0.000 0.311 117 F C -2.003 173.621 175.800 -0.292 0.000 1.141 117 F CA -1.435 56.472 58.000 -0.155 0.000 0.939 117 F CB 0.419 39.316 39.000 -0.172 0.000 1.325 117 F HN -0.073 nan 8.300 nan 0.000 0.453 118 V N 2.792 122.693 119.914 -0.022 0.000 2.604 118 V HA 0.661 4.792 4.120 0.018 0.000 0.305 118 V C -0.774 175.405 176.094 0.143 0.000 1.043 118 V CA -0.531 61.746 62.300 -0.039 0.000 0.888 118 V CB 1.545 33.463 31.823 0.158 0.000 0.995 118 V HN 0.860 nan 8.190 nan 0.000 0.429 119 I N 0.000 120.631 120.570 0.101 0.000 2.984 119 I HA 0.000 4.181 4.170 0.018 0.000 0.288 119 I CA 0.000 61.402 61.300 0.170 0.000 1.566 119 I CB 0.000 38.044 38.000 0.073 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494