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 1k3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTPANcTYLD LLGTWVFQVG SSGSQRDVNc SVMGPQEKKV VVYLQKLDTA DATA SEQUENCE YDDLGNSGHF TIIYNQGFEI VLNDYKWFAF FKYKEEGSKV TTYcNETMTG DATA SEQUENCE WVHDVLGRNW AcFTGKKVG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.204 176.300 -0.160 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 T N -2.979 111.424 114.554 -0.252 0.000 2.897 2 T HA 0.632 4.981 4.350 -0.001 0.000 0.278 2 T C -2.054 172.415 174.700 -0.386 0.000 0.981 2 T CA -1.673 60.151 62.100 -0.460 0.000 0.973 2 T CB 1.431 69.948 68.868 -0.584 0.000 1.092 2 T HN 0.016 nan 8.240 nan 0.000 0.543 3 P HA 0.272 nan 4.420 nan 0.000 0.242 3 P C -0.056 177.147 177.300 -0.162 0.000 1.197 3 P CA 0.058 62.974 63.100 -0.307 0.000 0.765 3 P CB -0.265 31.245 31.700 -0.316 0.000 0.936 4 A N 1.008 123.750 122.820 -0.129 0.000 2.440 4 A HA 0.282 4.601 4.320 -0.001 0.000 0.251 4 A C 0.464 178.092 177.584 0.074 0.000 1.089 4 A CA 0.093 52.165 52.037 0.058 0.000 0.779 4 A CB -0.305 18.839 19.000 0.239 0.000 1.022 4 A HN -0.039 nan 8.150 nan 0.000 0.492 5 N N 1.742 120.467 118.700 0.042 0.000 2.765 5 N HA 0.252 4.991 4.740 -0.001 0.000 0.277 5 N C -1.241 174.254 175.510 -0.025 0.000 1.750 5 N CA -0.240 52.813 53.050 0.004 0.000 0.827 5 N CB 0.135 38.611 38.487 -0.019 0.000 1.200 5 N HN 0.555 nan 8.380 nan 0.000 0.494 6 c N 0.148 118.738 118.600 -0.016 0.000 2.382 6 c HA 0.738 5.307 4.570 -0.001 0.000 0.363 6 c C 1.104 175.148 174.090 -0.076 0.000 1.213 6 c CA -0.573 55.661 56.329 -0.159 0.000 2.363 6 c CB 0.804 42.955 42.510 -0.598 0.000 2.397 6 c HN 0.643 nan 8.230 nan 0.000 0.573 7 T N -1.341 113.165 114.554 -0.079 0.000 2.950 7 T HA 0.303 4.653 4.350 -0.001 0.000 0.288 7 T C 0.559 175.341 174.700 0.137 0.000 1.035 7 T CA -0.384 61.745 62.100 0.048 0.000 1.028 7 T CB 0.622 69.521 68.868 0.052 0.000 1.109 7 T HN 0.677 nan 8.240 nan 0.000 0.514 8 Y N 0.969 121.337 120.300 0.113 0.000 2.165 8 Y HA -0.046 4.503 4.550 -0.001 0.000 0.286 8 Y C 1.982 177.980 175.900 0.163 0.000 1.155 8 Y CA 1.540 59.753 58.100 0.188 0.000 1.164 8 Y CB -0.482 38.083 38.460 0.174 0.000 0.978 8 Y HN 0.637 nan 8.280 nan 0.000 0.513 9 L N -0.048 121.280 121.223 0.175 0.000 2.093 9 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 9 L C 2.038 178.902 176.870 -0.011 0.000 1.085 9 L CA 1.542 56.420 54.840 0.064 0.000 0.755 9 L CB -0.501 41.623 42.059 0.108 0.000 0.904 9 L HN 0.198 nan 8.230 nan 0.000 0.435 10 D N -0.493 119.902 120.400 -0.009 0.000 2.182 10 D HA -0.197 4.442 4.640 -0.001 0.000 0.201 10 D C 2.009 178.350 176.300 0.067 0.000 0.986 10 D CA 1.096 55.075 54.000 -0.034 0.000 0.847 10 D CB 0.051 40.770 40.800 -0.135 0.000 0.942 10 D HN 0.197 nan 8.370 nan 0.000 0.467 11 L N 0.427 121.704 121.223 0.091 0.000 2.240 11 L HA 0.090 4.430 4.340 -0.001 0.000 0.211 11 L C 0.606 177.501 176.870 0.040 0.000 1.106 11 L CA 0.599 55.561 54.840 0.204 0.000 0.793 11 L CB -0.137 42.006 42.059 0.141 0.000 0.927 11 L HN -0.099 nan 8.230 nan 0.000 0.446 12 L N 0.429 121.568 121.223 -0.140 0.000 2.455 12 L HA 0.470 4.809 4.340 -0.001 0.000 0.272 12 L C 0.766 177.585 176.870 -0.085 0.000 1.174 12 L CA 0.483 55.229 54.840 -0.158 0.000 0.869 12 L CB -0.228 41.758 42.059 -0.122 0.000 1.130 12 L HN 0.387 nan 8.230 nan 0.000 0.474 13 G N 2.200 110.945 108.800 -0.092 0.000 2.278 13 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.265 13 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.265 13 G C -0.999 173.801 174.900 -0.167 0.000 1.329 13 G CA -0.812 44.211 45.100 -0.129 0.000 1.017 13 G HN 0.412 nan 8.290 nan 0.000 0.472 14 T N 0.638 115.020 114.554 -0.286 0.000 2.795 14 T HA 0.596 4.945 4.350 -0.001 0.000 0.282 14 T C -1.131 173.205 174.700 -0.607 0.000 0.980 14 T CA 0.224 62.087 62.100 -0.397 0.000 1.012 14 T CB 1.030 69.728 68.868 -0.283 0.000 0.936 14 T HN 0.460 nan 8.240 nan 0.000 0.457 15 W N 1.612 122.495 121.300 -0.695 0.000 2.736 15 W HA 0.628 5.288 4.660 -0.001 0.000 0.335 15 W C -0.972 175.025 176.519 -0.870 0.000 1.059 15 W CA -0.796 56.113 57.345 -0.727 0.000 1.226 15 W CB 1.447 30.333 29.460 -0.957 0.000 1.416 15 W HN 0.297 nan 8.180 nan 0.000 0.505 16 V N 4.310 124.010 119.914 -0.356 0.000 2.384 16 V HA 0.392 4.511 4.120 -0.001 0.000 0.287 16 V C -0.864 175.203 176.094 -0.045 0.000 1.020 16 V CA -0.873 61.246 62.300 -0.302 0.000 0.850 16 V CB 0.525 32.249 31.823 -0.165 0.000 0.987 16 V HN 0.194 nan 8.190 nan 0.000 0.436 17 F N 3.514 123.404 119.950 -0.100 0.000 2.411 17 F HA 0.537 5.063 4.527 -0.001 0.000 0.352 17 F C 0.504 176.356 175.800 0.087 0.000 1.123 17 F CA -1.245 56.761 58.000 0.011 0.000 1.044 17 F CB 1.456 40.238 39.000 -0.363 0.000 1.135 17 F HN 0.374 nan 8.300 nan 0.000 0.461 18 Q N 3.269 123.281 119.800 0.353 0.000 2.303 18 Q HA 0.451 4.790 4.340 -0.001 0.000 0.257 18 Q C -0.716 175.448 176.000 0.274 0.000 0.941 18 Q CA -0.508 55.429 55.803 0.225 0.000 0.931 18 Q CB 2.637 31.460 28.738 0.142 0.000 1.215 18 Q HN 0.363 nan 8.270 nan 0.000 0.437 19 V N 2.237 122.289 119.914 0.231 0.000 2.398 19 V HA 0.584 4.703 4.120 -0.001 0.000 0.286 19 V C 0.714 176.884 176.094 0.126 0.000 1.026 19 V CA -0.399 62.033 62.300 0.220 0.000 0.868 19 V CB 1.359 33.301 31.823 0.200 0.000 0.982 19 V HN 0.894 nan 8.190 nan 0.000 0.443 20 G N 2.735 111.598 108.800 0.105 0.000 3.075 20 G HA2 0.517 4.477 3.960 -0.001 0.000 0.156 20 G HA3 0.517 4.477 3.960 -0.001 0.000 0.156 20 G C 0.410 175.349 174.900 0.065 0.000 1.403 20 G CA 0.226 45.365 45.100 0.065 0.000 1.033 20 G HN 0.761 nan 8.290 nan 0.000 0.589 21 S N -1.467 114.266 115.700 0.055 0.000 2.495 21 S HA -0.143 4.326 4.470 -0.001 0.000 0.571 21 S C 0.821 175.467 174.600 0.077 0.000 3.313 21 S CA 1.797 60.036 58.200 0.065 0.000 3.865 21 S CB -1.176 62.073 63.200 0.081 0.000 1.066 21 S HN 2.057 nan 8.310 nan 0.000 1.615 22 S N -0.498 115.263 115.700 0.102 0.000 4.664 22 S HA 0.336 4.805 4.470 -0.001 0.000 0.041 22 S C -0.325 174.347 174.600 0.120 0.000 0.861 22 S CA 0.790 59.059 58.200 0.114 0.000 0.887 22 S CB -1.264 61.985 63.200 0.082 0.000 0.413 22 S HN 1.455 nan 8.310 nan 0.000 0.799 23 G N 1.025 109.915 108.800 0.149 0.000 3.252 23 G HA2 0.770 4.729 3.960 -0.001 0.000 0.181 23 G HA3 0.770 4.729 3.960 -0.001 0.000 0.181 23 G C -0.304 174.687 174.900 0.152 0.000 1.187 23 G CA -0.121 45.047 45.100 0.115 0.000 0.886 23 G HN 0.583 nan 8.290 nan 0.000 0.615 24 S N -0.766 114.960 115.700 0.044 0.000 2.738 24 S HA 0.233 4.702 4.470 -0.001 0.000 0.284 24 S C 1.481 175.851 174.600 -0.383 0.000 1.146 24 S CA -0.093 58.081 58.200 -0.044 0.000 0.997 24 S CB 1.455 64.616 63.200 -0.065 0.000 1.081 24 S HN 0.720 nan 8.310 nan 0.000 0.553 25 Q N 0.438 119.722 119.800 -0.859 0.000 2.437 25 Q HA -0.027 4.312 4.340 -0.001 0.000 0.210 25 Q C 1.677 177.275 176.000 -0.669 0.000 0.972 25 Q CA 1.184 56.121 55.803 -1.443 0.000 0.903 25 Q CB -0.126 27.769 28.738 -1.405 0.000 0.967 25 Q HN 0.560 nan 8.270 nan 0.000 0.486 26 R N -0.076 120.200 120.500 -0.373 0.000 2.279 26 R HA 0.031 4.370 4.340 -0.001 0.000 0.195 26 R C 0.615 176.834 176.300 -0.134 0.000 0.905 26 R CA 0.642 56.615 56.100 -0.210 0.000 1.044 26 R CB 0.465 30.673 30.300 -0.153 0.000 1.056 26 R HN 0.179 nan 8.270 nan 0.000 0.535 27 D N -0.253 120.075 120.400 -0.120 0.000 2.277 27 D HA 0.007 4.646 4.640 -0.001 0.000 0.208 27 D C -0.123 176.160 176.300 -0.027 0.000 0.962 27 D CA 0.664 54.633 54.000 -0.052 0.000 0.865 27 D CB 0.613 41.400 40.800 -0.022 0.000 0.939 27 D HN -0.086 nan 8.370 nan 0.000 0.510 28 V N -0.429 119.461 119.914 -0.041 0.000 3.001 28 V HA 0.543 4.662 4.120 -0.001 0.000 0.314 28 V C -1.363 174.754 176.094 0.038 0.000 1.099 28 V CA -0.776 61.540 62.300 0.026 0.000 0.989 28 V CB 2.161 34.056 31.823 0.120 0.000 1.040 28 V HN 0.046 nan 8.190 nan 0.000 0.434 29 N N 1.909 120.657 118.700 0.080 0.000 2.697 29 N HA 0.286 5.025 4.740 -0.001 0.000 0.271 29 N C -1.094 174.448 175.510 0.052 0.000 1.149 29 N CA -0.466 52.671 53.050 0.145 0.000 0.939 29 N CB 1.012 39.558 38.487 0.098 0.000 1.534 29 N HN 0.631 nan 8.380 nan 0.000 0.556 30 c N 2.953 121.524 118.600 -0.047 0.000 2.861 30 c HA 0.258 4.827 4.570 -0.001 0.000 0.542 30 c C 1.693 175.548 174.090 -0.391 0.000 1.074 30 c CA -0.435 55.645 56.329 -0.415 0.000 1.232 30 c CB -2.191 39.729 42.510 -0.983 0.000 1.433 30 c HN 0.753 nan 8.230 nan 0.000 0.606 31 S N -0.177 115.437 115.700 -0.143 0.000 2.502 31 S HA 0.043 4.513 4.470 -0.001 0.000 0.215 31 S C 1.145 175.679 174.600 -0.110 0.000 1.009 31 S CA 0.745 58.898 58.200 -0.079 0.000 0.908 31 S CB -0.171 63.041 63.200 0.020 0.000 0.801 31 S HN 0.615 nan 8.310 nan 0.000 0.505 32 V N -3.002 116.837 119.914 -0.125 0.000 3.054 32 V HA 0.562 4.681 4.120 -0.001 0.000 0.227 32 V C 0.893 176.908 176.094 -0.132 0.000 1.252 32 V CA 0.531 62.765 62.300 -0.109 0.000 1.279 32 V CB 0.171 31.953 31.823 -0.068 0.000 1.118 32 V HN 0.394 nan 8.190 nan 0.000 0.504 33 M N -0.240 119.284 119.600 -0.127 0.000 7.138 33 M HA 0.261 4.740 4.480 -0.001 0.000 0.569 33 M C 0.692 176.953 176.300 -0.065 0.000 0.685 33 M CA 2.360 57.591 55.300 -0.116 0.000 1.283 33 M CB -1.195 31.332 32.600 -0.122 0.000 1.062 33 M HN 2.430 nan 8.290 nan 0.000 0.415 34 G N 0.164 108.934 108.800 -0.050 0.000 2.587 34 G HA2 0.079 4.039 3.960 -0.001 0.000 0.212 34 G HA3 0.079 4.039 3.960 -0.001 0.000 0.212 34 G C -2.638 172.253 174.900 -0.015 0.000 1.327 34 G CA -0.316 44.767 45.100 -0.029 0.000 0.898 34 G HN 0.953 nan 8.290 nan 0.000 0.551 35 P HA 0.253 nan 4.420 nan 0.000 0.267 35 P C -0.597 176.712 177.300 0.015 0.000 1.200 35 P CA 0.552 63.655 63.100 0.004 0.000 0.772 35 P CB 0.555 32.259 31.700 0.006 0.000 0.855 36 Q N 0.956 120.770 119.800 0.022 0.000 2.353 36 Q HA 0.233 4.572 4.340 -0.001 0.000 0.268 36 Q C 0.111 176.134 176.000 0.038 0.000 1.045 36 Q CA -0.429 55.397 55.803 0.038 0.000 0.811 36 Q CB 2.043 30.811 28.738 0.049 0.000 1.305 36 Q HN 0.343 nan 8.270 nan 0.000 0.447 37 E N 0.801 121.028 120.200 0.045 0.000 2.413 37 E HA 0.037 4.386 4.350 -0.001 0.000 0.203 37 E C -0.449 176.176 176.600 0.041 0.000 0.957 37 E CA 0.471 56.894 56.400 0.038 0.000 0.950 37 E CB 0.680 30.402 29.700 0.037 0.000 0.957 37 E HN 0.323 nan 8.360 nan 0.000 0.497 38 K N -0.051 120.382 120.400 0.056 0.000 2.536 38 K HA 0.436 4.755 4.320 -0.001 0.000 0.269 38 K C -1.218 175.428 176.600 0.077 0.000 0.965 38 K CA -0.897 55.423 56.287 0.055 0.000 0.860 38 K CB 2.107 34.636 32.500 0.048 0.000 1.423 38 K HN -0.102 nan 8.250 nan 0.000 0.438 39 K N 1.143 121.576 120.400 0.056 0.000 2.259 39 K HA 0.539 4.859 4.320 -0.001 0.000 0.249 39 K C -1.507 175.110 176.600 0.027 0.000 0.942 39 K CA -0.826 55.490 56.287 0.048 0.000 0.816 39 K CB 1.936 34.442 32.500 0.010 0.000 1.155 39 K HN 0.428 nan 8.250 nan 0.000 0.428 40 V N 3.856 123.767 119.914 -0.005 0.000 2.612 40 V HA 0.251 4.371 4.120 -0.001 0.000 0.301 40 V C -0.845 175.065 176.094 -0.307 0.000 1.059 40 V CA -0.985 61.263 62.300 -0.086 0.000 0.886 40 V CB 1.828 33.668 31.823 0.028 0.000 1.007 40 V HN 0.576 nan 8.190 nan 0.000 0.426 41 V N 5.748 125.459 119.914 -0.339 0.000 2.439 41 V HA 0.648 4.767 4.120 -0.001 0.000 0.282 41 V C -0.031 175.618 176.094 -0.742 0.000 1.039 41 V CA -0.431 61.531 62.300 -0.563 0.000 0.913 41 V CB 1.709 33.253 31.823 -0.466 0.000 0.983 41 V HN 0.764 nan 8.190 nan 0.000 0.460 42 V N 2.756 122.068 119.914 -1.004 0.000 2.789 42 V HA 0.697 4.816 4.120 -0.001 0.000 0.311 42 V C -1.519 173.964 176.094 -1.018 0.000 1.073 42 V CA -0.882 60.871 62.300 -0.912 0.000 0.921 42 V CB 1.792 33.143 31.823 -0.786 0.000 1.009 42 V HN 0.648 nan 8.190 nan 0.000 0.426 43 Y N 4.122 124.045 120.300 -0.630 0.000 2.335 43 Y HA 0.752 5.301 4.550 -0.001 0.000 0.338 43 Y C -0.057 175.587 175.900 -0.427 0.000 0.977 43 Y CA -0.898 56.832 58.100 -0.617 0.000 1.114 43 Y CB 1.850 39.659 38.460 -1.085 0.000 1.182 43 Y HN 0.561 nan 8.280 nan 0.000 0.463 44 L N 4.449 125.556 121.223 -0.193 0.000 2.305 44 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 44 L C -0.590 176.277 176.870 -0.006 0.000 1.013 44 L CA -0.643 54.034 54.840 -0.272 0.000 0.819 44 L CB 1.536 43.072 42.059 -0.872 0.000 1.227 44 L HN 0.593 nan 8.230 nan 0.000 0.417 45 Q N 2.651 122.630 119.800 0.298 0.000 2.365 45 Q HA 0.303 4.642 4.340 -0.001 0.000 0.269 45 Q C -0.639 175.608 176.000 0.413 0.000 1.061 45 Q CA -1.042 54.946 55.803 0.307 0.000 0.816 45 Q CB 3.016 31.918 28.738 0.274 0.000 1.325 45 Q HN 0.319 nan 8.270 nan 0.000 0.446 46 K N 2.255 122.850 120.400 0.324 0.000 2.526 46 K HA -0.255 4.065 4.320 -0.001 0.000 0.267 46 K C -0.022 176.765 176.600 0.311 0.000 1.009 46 K CA 0.706 57.208 56.287 0.359 0.000 1.120 46 K CB 0.133 32.781 32.500 0.247 0.000 0.797 46 K HN 0.637 nan 8.250 nan 0.000 0.476 47 L N 1.820 123.263 121.223 0.366 0.000 3.899 47 L HA -0.381 3.958 4.340 -0.001 0.000 0.053 47 L C 0.569 177.449 176.870 0.017 0.000 4.232 47 L CA 2.725 57.664 54.840 0.166 0.000 0.723 47 L CB -1.256 40.852 42.059 0.083 0.000 3.465 47 L HN 1.044 nan 8.230 nan 0.000 0.962 48 D N -1.329 119.028 120.400 -0.071 0.000 2.936 48 D HA 0.167 4.806 4.640 -0.001 0.000 0.297 48 D C 0.164 176.404 176.300 -0.100 0.000 1.677 48 D CA 0.679 54.395 54.000 -0.473 0.000 0.821 48 D CB -0.514 40.113 40.800 -0.289 0.000 1.358 48 D HN 0.537 nan 8.370 nan 0.000 0.448 49 T N -0.668 114.014 114.554 0.215 0.000 2.837 49 T HA 0.739 5.089 4.350 -0.001 0.000 0.285 49 T C -0.321 174.639 174.700 0.433 0.000 0.984 49 T CA -0.180 62.063 62.100 0.239 0.000 1.049 49 T CB 1.600 70.544 68.868 0.127 0.000 0.947 49 T HN 0.341 nan 8.240 nan 0.000 0.472 50 A N 3.976 126.976 122.820 0.301 0.000 2.350 50 A HA 0.832 5.151 4.320 -0.001 0.000 0.324 50 A C -1.145 176.587 177.584 0.247 0.000 1.118 50 A CA -0.971 51.213 52.037 0.246 0.000 0.783 50 A CB 0.830 19.954 19.000 0.207 0.000 1.236 50 A HN 1.199 nan 8.150 nan 0.000 0.457 51 Y N 0.105 120.455 120.300 0.083 0.000 2.597 51 Y HA 0.734 5.283 4.550 -0.001 0.000 0.340 51 Y C -0.834 175.157 175.900 0.152 0.000 1.097 51 Y CA -1.230 56.925 58.100 0.092 0.000 1.037 51 Y CB 1.120 39.620 38.460 0.066 0.000 1.305 51 Y HN 0.708 nan 8.280 nan 0.000 0.463 52 D N -0.656 119.880 120.400 0.228 0.000 2.650 52 D HA 0.260 4.899 4.640 -0.001 0.000 0.255 52 D C -0.100 176.362 176.300 0.270 0.000 1.135 52 D CA -0.445 53.627 54.000 0.121 0.000 1.099 52 D CB 0.576 41.395 40.800 0.031 0.000 1.273 52 D HN 0.513 nan 8.370 nan 0.000 0.628 53 D N -0.865 119.646 120.400 0.186 0.000 2.219 53 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 53 D C 1.734 178.110 176.300 0.127 0.000 0.970 53 D CA 0.701 54.810 54.000 0.181 0.000 0.851 53 D CB 0.004 40.871 40.800 0.111 0.000 0.943 53 D HN 0.307 nan 8.370 nan 0.000 0.488 54 L N -0.374 120.913 121.223 0.108 0.000 2.610 54 L HA 0.098 4.437 4.340 -0.001 0.000 0.232 54 L C 1.553 178.475 176.870 0.088 0.000 1.149 54 L CA 0.443 55.334 54.840 0.084 0.000 0.872 54 L CB -0.179 41.925 42.059 0.075 0.000 0.992 54 L HN 0.100 nan 8.230 nan 0.000 0.447 55 G N -0.662 108.212 108.800 0.123 0.000 2.159 55 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 55 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 55 G C 0.171 175.126 174.900 0.092 0.000 0.977 55 G CA -0.237 44.918 45.100 0.093 0.000 0.652 55 G HN 0.380 nan 8.290 nan 0.000 0.531 56 N N 0.532 119.307 118.700 0.126 0.000 2.508 56 N HA 0.465 5.204 4.740 -0.001 0.000 0.264 56 N C -0.229 175.367 175.510 0.143 0.000 1.216 56 N CA 0.498 53.617 53.050 0.116 0.000 0.943 56 N CB 1.499 40.059 38.487 0.123 0.000 1.113 56 N HN 0.195 nan 8.380 nan 0.000 0.447 57 S N -0.817 114.939 115.700 0.094 0.000 2.532 57 S HA 0.864 5.333 4.470 -0.001 0.000 0.301 57 S C 0.066 174.681 174.600 0.026 0.000 1.083 57 S CA -0.543 57.699 58.200 0.070 0.000 1.025 57 S CB 1.471 64.674 63.200 0.005 0.000 1.056 57 S HN 0.726 nan 8.310 nan 0.000 0.494 58 G N 1.625 110.401 108.800 -0.039 0.000 2.664 58 G HA2 0.588 4.548 3.960 -0.001 0.000 0.303 58 G HA3 0.588 4.548 3.960 -0.001 0.000 0.303 58 G C -1.935 172.751 174.900 -0.356 0.000 1.243 58 G CA -0.493 44.546 45.100 -0.101 0.000 0.826 58 G HN 0.705 nan 8.290 nan 0.000 0.498 59 H N -1.617 117.562 119.070 0.181 0.000 2.894 59 H HA 0.752 5.308 4.556 -0.001 0.000 0.368 59 H C -0.920 174.571 175.328 0.270 0.000 1.181 59 H CA -0.469 55.682 56.048 0.171 0.000 1.146 59 H CB 2.303 32.111 29.762 0.076 0.000 1.839 59 H HN 0.715 nan 8.280 nan 0.000 0.557 60 F N -1.647 118.456 119.950 0.254 0.000 2.686 60 F HA 0.751 5.277 4.527 -0.001 0.000 0.311 60 F C -1.192 174.740 175.800 0.220 0.000 1.128 60 F CA -0.836 57.285 58.000 0.203 0.000 0.946 60 F CB 1.951 41.026 39.000 0.125 0.000 1.336 60 F HN 0.562 nan 8.300 nan 0.000 0.457 61 T N 2.233 117.036 114.554 0.414 0.000 2.982 61 T HA 0.491 4.840 4.350 -0.001 0.000 0.321 61 T C -1.462 173.540 174.700 0.503 0.000 1.229 61 T CA -0.557 61.725 62.100 0.305 0.000 1.044 61 T CB 1.363 70.334 68.868 0.171 0.000 1.184 61 T HN 0.975 nan 8.240 nan 0.000 0.477 62 I N 4.236 125.126 120.570 0.533 0.000 2.764 62 I HA 0.543 4.713 4.170 -0.001 0.000 0.294 62 I C -0.526 175.828 176.117 0.394 0.000 1.045 62 I CA -0.821 60.794 61.300 0.524 0.000 1.340 62 I CB 0.656 39.001 38.000 0.575 0.000 1.436 62 I HN 0.642 nan 8.210 nan 0.000 0.567 63 I N 8.330 129.125 120.570 0.375 0.000 2.388 63 I HA 0.178 4.347 4.170 -0.001 0.000 0.281 63 I C -0.130 176.242 176.117 0.425 0.000 1.046 63 I CA -0.191 61.300 61.300 0.318 0.000 1.187 63 I CB 0.284 38.430 38.000 0.245 0.000 1.351 63 I HN 0.738 nan 8.210 nan 0.000 0.472 64 Y N 6.232 126.664 120.300 0.221 0.000 2.835 64 Y HA -0.488 4.062 4.550 -0.001 0.000 0.470 64 Y C 0.928 176.988 175.900 0.267 0.000 1.154 64 Y CA 2.155 60.377 58.100 0.204 0.000 2.680 64 Y CB -0.649 37.913 38.460 0.169 0.000 1.184 64 Y HN 0.814 nan 8.280 nan 0.000 0.622 65 N N -0.045 118.713 118.700 0.096 0.000 2.238 65 N HA 0.178 4.917 4.740 -0.001 0.000 0.235 65 N C 0.587 176.338 175.510 0.400 0.000 1.209 65 N CA 0.519 53.638 53.050 0.115 0.000 0.879 65 N CB 0.514 38.890 38.487 -0.184 0.000 1.136 65 N HN 0.605 nan 8.380 nan 0.000 0.517 66 Q N -0.068 120.036 119.800 0.507 0.000 2.226 66 Q HA 0.330 4.669 4.340 -0.001 0.000 0.199 66 Q C 0.650 176.973 176.000 0.538 0.000 0.945 66 Q CA 1.268 57.405 55.803 0.556 0.000 0.861 66 Q CB 0.651 29.729 28.738 0.567 0.000 0.953 66 Q HN 0.482 nan 8.270 nan 0.000 0.490 67 G N 0.046 108.997 108.800 0.251 0.000 2.435 67 G HA2 0.437 4.396 3.960 -0.001 0.000 0.296 67 G HA3 0.437 4.396 3.960 -0.001 0.000 0.296 67 G C -1.726 173.061 174.900 -0.188 0.000 1.240 67 G CA -0.453 44.358 45.100 -0.482 0.000 0.872 67 G HN 0.155 nan 8.290 nan 0.000 0.480 68 F N -1.388 118.460 119.950 -0.171 0.000 2.686 68 F HA 0.894 5.421 4.527 -0.001 0.000 0.311 68 F C -1.010 174.897 175.800 0.179 0.000 1.128 68 F CA -1.160 56.863 58.000 0.038 0.000 0.946 68 F CB 2.272 41.228 39.000 -0.074 0.000 1.336 68 F HN 0.633 nan 8.300 nan 0.000 0.457 69 E N 1.945 122.411 120.200 0.443 0.000 2.256 69 E HA 0.658 5.007 4.350 -0.001 0.000 0.268 69 E C -1.842 175.020 176.600 0.436 0.000 0.877 69 E CA -0.749 55.874 56.400 0.372 0.000 0.757 69 E CB 2.196 32.001 29.700 0.176 0.000 1.183 69 E HN 0.737 nan 8.360 nan 0.000 0.418 70 I N 3.853 124.686 120.570 0.439 0.000 2.465 70 I HA 0.336 4.505 4.170 -0.001 0.000 0.291 70 I C -0.837 175.501 176.117 0.367 0.000 1.014 70 I CA -1.102 60.437 61.300 0.398 0.000 1.093 70 I CB 2.039 40.230 38.000 0.319 0.000 1.267 70 I HN 0.252 nan 8.210 nan 0.000 0.431 71 V N 7.410 127.505 119.914 0.301 0.000 2.334 71 V HA 0.519 4.639 4.120 -0.001 0.000 0.281 71 V C -0.338 175.907 176.094 0.250 0.000 1.016 71 V CA -0.487 61.955 62.300 0.238 0.000 0.832 71 V CB 1.794 33.723 31.823 0.177 0.000 0.999 71 V HN 0.498 nan 8.190 nan 0.000 0.439 72 L N 4.625 126.013 121.223 0.274 0.000 2.526 72 L HA 0.486 4.825 4.340 -0.001 0.000 0.263 72 L C 0.049 177.080 176.870 0.268 0.000 0.943 72 L CA -0.487 54.504 54.840 0.251 0.000 0.859 72 L CB 1.983 44.203 42.059 0.269 0.000 1.313 72 L HN 0.808 nan 8.230 nan 0.000 0.406 73 N N 2.923 121.746 118.700 0.205 0.000 2.725 73 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 73 N C 0.021 175.671 175.510 0.234 0.000 1.031 73 N CA 1.313 54.488 53.050 0.208 0.000 0.720 73 N CB -0.602 38.022 38.487 0.229 0.000 0.930 73 N HN 0.810 nan 8.380 nan 0.000 0.543 74 D N -2.887 117.586 120.400 0.122 0.000 3.012 74 D HA -0.258 4.381 4.640 -0.001 0.000 0.222 74 D C -0.960 175.208 176.300 -0.220 0.000 1.167 74 D CA 1.403 55.388 54.000 -0.025 0.000 0.854 74 D CB -1.342 39.418 40.800 -0.066 0.000 1.107 74 D HN 0.646 nan 8.370 nan 0.000 0.421 75 Y N -0.483 119.784 120.300 -0.055 0.000 2.499 75 Y HA 0.468 5.018 4.550 -0.001 0.000 0.347 75 Y C 0.620 176.378 175.900 -0.235 0.000 0.987 75 Y CA -0.831 57.136 58.100 -0.222 0.000 1.044 75 Y CB 1.717 39.977 38.460 -0.334 0.000 1.245 75 Y HN -0.398 nan 8.280 nan 0.000 0.461 76 K N 2.545 122.755 120.400 -0.318 0.000 2.323 76 K HA 0.328 4.647 4.320 -0.001 0.000 0.259 76 K C -1.862 174.491 176.600 -0.412 0.000 0.947 76 K CA -0.641 55.483 56.287 -0.271 0.000 0.819 76 K CB 1.674 33.944 32.500 -0.383 0.000 1.109 76 K HN 0.533 nan 8.250 nan 0.000 0.429 77 W N 3.759 124.987 121.300 -0.120 0.000 2.478 77 W HA 0.455 5.114 4.660 -0.001 0.000 0.318 77 W C -0.402 176.153 176.519 0.061 0.000 1.062 77 W CA -0.610 56.639 57.345 -0.161 0.000 1.210 77 W CB 0.807 30.067 29.460 -0.333 0.000 1.325 77 W HN 0.434 nan 8.180 nan 0.000 0.496 78 F N 2.393 122.447 119.950 0.174 0.000 2.581 78 F HA 0.852 5.378 4.527 -0.001 0.000 0.311 78 F C -0.821 174.890 175.800 -0.148 0.000 1.113 78 F CA -0.905 57.043 58.000 -0.086 0.000 0.935 78 F CB 1.262 40.186 39.000 -0.126 0.000 1.232 78 F HN 0.502 nan 8.300 nan 0.000 0.445 79 A N 4.613 126.346 122.820 -1.812 0.000 2.599 79 A HA 0.624 4.943 4.320 -0.001 0.000 0.294 79 A C -2.171 174.486 177.584 -1.546 0.000 1.055 79 A CA -0.617 50.408 52.037 -1.686 0.000 0.683 79 A CB 0.693 19.009 19.000 -1.140 0.000 1.278 79 A HN 0.734 nan 8.150 nan 0.000 0.412 80 F N 0.634 120.099 119.950 -0.808 0.000 2.379 80 F HA 0.600 5.126 4.527 -0.002 0.000 0.332 80 F C 0.231 175.876 175.800 -0.258 0.000 1.096 80 F CA -0.283 57.485 58.000 -0.386 0.000 1.105 80 F CB 0.971 39.952 39.000 -0.032 0.000 1.189 80 F HN 0.508 nan 8.300 nan 0.000 0.515 81 F N 1.833 121.971 119.950 0.314 0.000 2.506 81 F HA 0.118 4.645 4.527 -0.001 0.000 0.351 81 F C 0.670 176.668 175.800 0.330 0.000 1.136 81 F CA -0.471 57.716 58.000 0.312 0.000 1.298 81 F CB 0.323 39.519 39.000 0.327 0.000 1.145 81 F HN 0.301 nan 8.300 nan 0.000 0.593 82 K N 2.539 123.237 120.400 0.497 0.000 2.382 82 K HA 0.239 4.558 4.320 -0.001 0.000 0.275 82 K C -1.378 175.501 176.600 0.465 0.000 1.009 82 K CA -0.141 56.350 56.287 0.341 0.000 0.970 82 K CB 0.424 33.069 32.500 0.241 0.000 0.934 82 K HN 0.647 nan 8.250 nan 0.000 0.479 83 Y N -0.556 119.889 120.300 0.242 0.000 2.552 83 Y HA 0.475 5.024 4.550 -0.001 0.000 0.337 83 Y C -1.585 174.421 175.900 0.175 0.000 1.094 83 Y CA -1.244 56.986 58.100 0.217 0.000 1.028 83 Y CB 1.305 39.840 38.460 0.124 0.000 1.321 83 Y HN 0.324 nan 8.280 nan 0.000 0.456 84 K N 2.348 122.905 120.400 0.261 0.000 2.426 84 K HA 0.356 4.675 4.320 -0.001 0.000 0.254 84 K C -1.482 175.222 176.600 0.173 0.000 0.936 84 K CA -0.819 55.550 56.287 0.138 0.000 0.801 84 K CB 2.255 34.853 32.500 0.164 0.000 1.139 84 K HN 0.753 nan 8.250 nan 0.000 0.424 85 E N 2.199 122.477 120.200 0.130 0.000 2.035 85 E HA 0.044 4.394 4.350 -0.001 0.000 0.271 85 E C -0.569 176.075 176.600 0.073 0.000 0.953 85 E CA -0.169 56.303 56.400 0.120 0.000 0.777 85 E CB 1.275 31.054 29.700 0.132 0.000 1.104 85 E HN 0.451 nan 8.360 nan 0.000 0.408 86 E N 2.791 123.031 120.200 0.067 0.000 2.336 86 E HA 0.178 4.527 4.350 -0.001 0.000 0.214 86 E C -0.157 176.467 176.600 0.039 0.000 1.144 86 E CA -0.282 56.147 56.400 0.047 0.000 1.294 86 E CB -0.181 29.548 29.700 0.048 0.000 1.263 86 E HN 0.753 nan 8.360 nan 0.000 0.439 87 G N 0.891 109.716 108.800 0.041 0.000 3.115 87 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.291 87 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.291 87 G C 0.504 175.423 174.900 0.031 0.000 1.012 87 G CA -0.107 45.013 45.100 0.033 0.000 0.929 87 G HN 0.382 nan 8.290 nan 0.000 0.413 88 S N -0.768 114.951 115.700 0.032 0.000 2.156 88 S HA -0.259 4.210 4.470 -0.001 0.000 0.234 88 S C 1.175 175.793 174.600 0.029 0.000 1.141 88 S CA 2.147 60.363 58.200 0.027 0.000 1.592 88 S CB -0.591 62.621 63.200 0.020 0.000 2.054 88 S HN 1.385 nan 8.310 nan 0.000 0.586 89 K N 2.405 122.826 120.400 0.035 0.000 2.262 89 K HA 0.493 4.812 4.320 -0.001 0.000 0.282 89 K C -0.894 175.738 176.600 0.054 0.000 1.066 89 K CA -0.043 56.266 56.287 0.036 0.000 0.901 89 K CB 0.816 33.336 32.500 0.035 0.000 1.089 89 K HN 0.169 nan 8.250 nan 0.000 0.476 90 V N 3.763 123.707 119.914 0.050 0.000 2.435 90 V HA 0.335 4.455 4.120 -0.001 0.000 0.290 90 V C -0.236 175.890 176.094 0.054 0.000 1.030 90 V CA -0.642 61.704 62.300 0.077 0.000 0.881 90 V CB 1.826 33.687 31.823 0.063 0.000 0.983 90 V HN 0.782 nan 8.190 nan 0.000 0.445 91 T N 2.999 117.604 114.554 0.085 0.000 2.841 91 T HA 0.457 4.807 4.350 -0.001 0.000 0.285 91 T C -0.117 174.566 174.700 -0.028 0.000 0.991 91 T CA -0.383 61.700 62.100 -0.028 0.000 0.966 91 T CB 1.594 70.441 68.868 -0.035 0.000 0.962 91 T HN 0.657 nan 8.240 nan 0.000 0.438 92 T N 2.936 117.390 114.554 -0.166 0.000 2.902 92 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 92 T C -1.171 173.327 174.700 -0.336 0.000 1.009 92 T CA -0.420 61.652 62.100 -0.046 0.000 1.051 92 T CB 0.492 69.368 68.868 0.013 0.000 0.999 92 T HN 0.475 nan 8.240 nan 0.000 0.474 93 Y N 0.407 120.795 120.300 0.147 0.000 2.402 93 Y HA 0.279 4.828 4.550 -0.001 0.000 0.325 93 Y C 0.896 176.892 175.900 0.160 0.000 1.009 93 Y CA -0.992 57.179 58.100 0.118 0.000 1.278 93 Y CB 0.557 39.087 38.460 0.116 0.000 1.105 93 Y HN 0.709 nan 8.280 nan 0.000 0.476 94 c N 0.811 119.496 118.600 0.141 0.000 2.522 94 c HA -0.075 4.494 4.570 -0.001 0.000 0.271 94 c C 1.782 175.981 174.090 0.181 0.000 1.425 94 c CA 0.578 56.904 56.329 -0.004 0.000 1.751 94 c CB -1.282 41.095 42.510 -0.221 0.000 1.775 94 c HN 0.862 nan 8.230 nan 0.000 0.557 95 N N 0.798 119.619 118.700 0.202 0.000 2.270 95 N HA 0.070 4.810 4.740 -0.001 0.000 0.198 95 N C -0.073 175.549 175.510 0.188 0.000 1.117 95 N CA 0.220 53.303 53.050 0.054 0.000 0.845 95 N CB -0.052 38.397 38.487 -0.064 0.000 0.980 95 N HN 0.577 nan 8.380 nan 0.000 0.486 96 E N -0.881 119.612 120.200 0.489 0.000 2.446 96 E HA 0.426 4.776 4.350 -0.001 0.000 0.276 96 E C -0.996 175.953 176.600 0.582 0.000 0.969 96 E CA -0.915 55.780 56.400 0.491 0.000 0.800 96 E CB 1.881 31.710 29.700 0.215 0.000 1.341 96 E HN 0.223 nan 8.360 nan 0.000 0.460 97 T N -1.976 112.810 114.554 0.388 0.000 2.930 97 T HA 0.585 4.934 4.350 -0.001 0.000 0.290 97 T C 0.071 174.765 174.700 -0.010 0.000 1.052 97 T CA -0.940 61.272 62.100 0.187 0.000 1.017 97 T CB 0.966 69.855 68.868 0.035 0.000 1.137 97 T HN 0.197 nan 8.240 nan 0.000 0.511 98 M N 1.433 120.974 119.600 -0.099 0.000 2.055 98 M HA 0.306 4.786 4.480 -0.001 0.000 0.279 98 M C 0.676 176.751 176.300 -0.374 0.000 1.236 98 M CA -0.285 54.901 55.300 -0.190 0.000 1.074 98 M CB -0.206 32.318 32.600 -0.125 0.000 1.394 98 M HN 0.771 nan 8.290 nan 0.000 0.492 99 T N 1.302 115.607 114.554 -0.415 0.000 2.853 99 T HA 0.413 4.762 4.350 -0.001 0.000 0.298 99 T C 0.406 174.550 174.700 -0.927 0.000 0.978 99 T CA -0.127 61.618 62.100 -0.591 0.000 1.152 99 T CB 0.257 68.837 68.868 -0.479 0.000 0.914 99 T HN 0.727 nan 8.240 nan 0.000 0.539 100 G N 1.744 109.819 108.800 -1.209 0.000 2.932 100 G HA2 0.652 4.611 3.960 -0.001 0.000 0.283 100 G HA3 0.652 4.611 3.960 -0.001 0.000 0.283 100 G C -1.249 173.208 174.900 -0.737 0.000 1.336 100 G CA -0.916 43.442 45.100 -1.237 0.000 1.056 100 G HN 0.678 nan 8.290 nan 0.000 0.522 101 W N 0.033 121.329 121.300 -0.007 0.000 2.587 101 W HA 0.565 5.224 4.660 -0.001 0.000 0.324 101 W C -0.955 175.657 176.519 0.156 0.000 1.040 101 W CA -0.686 56.789 57.345 0.217 0.000 1.222 101 W CB 1.876 31.522 29.460 0.311 0.000 1.381 101 W HN 0.346 nan 8.180 nan 0.000 0.483 102 V N 5.435 125.440 119.914 0.152 0.000 2.638 102 V HA 0.588 4.707 4.120 -0.001 0.000 0.306 102 V C -0.558 175.314 176.094 -0.370 0.000 1.052 102 V CA -0.341 61.700 62.300 -0.432 0.000 0.885 102 V CB 1.769 32.937 31.823 -1.091 0.000 0.999 102 V HN 0.725 nan 8.190 nan 0.000 0.424 103 H N 2.370 121.143 119.070 -0.495 0.000 3.042 103 H HA 0.475 5.030 4.556 -0.001 0.000 0.346 103 H C -1.429 173.621 175.328 -0.463 0.000 1.294 103 H CA -0.604 55.109 56.048 -0.558 0.000 1.141 103 H CB 1.653 30.579 29.762 -1.395 0.000 1.872 103 H HN 0.731 nan 8.280 nan 0.000 0.541 104 D N 0.419 120.582 120.400 -0.395 0.000 2.362 104 D HA 0.066 4.705 4.640 -0.001 0.000 0.238 104 D C 1.810 177.942 176.300 -0.280 0.000 1.212 104 D CA 0.006 53.547 54.000 -0.766 0.000 0.902 104 D CB 1.115 41.452 40.800 -0.772 0.000 1.180 104 D HN 0.412 nan 8.370 nan 0.000 0.445 105 V N -1.062 118.686 119.914 -0.277 0.000 2.688 105 V HA -0.222 3.897 4.120 -0.001 0.000 0.256 105 V C 1.775 177.834 176.094 -0.059 0.000 1.084 105 V CA 1.266 63.497 62.300 -0.114 0.000 1.103 105 V CB -1.131 30.636 31.823 -0.094 0.000 0.688 105 V HN 0.610 nan 8.190 nan 0.000 0.480 106 L N 0.930 122.099 121.223 -0.089 0.000 2.418 106 L HA 0.398 4.737 4.340 -0.001 0.000 0.218 106 L C 2.011 178.851 176.870 -0.049 0.000 1.125 106 L CA 0.872 55.679 54.840 -0.055 0.000 0.835 106 L CB -0.596 41.431 42.059 -0.054 0.000 0.953 106 L HN 0.614 nan 8.230 nan 0.000 0.454 107 G N -0.145 108.601 108.800 -0.090 0.000 2.132 107 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.234 107 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.234 107 G C 1.014 175.989 174.900 0.125 0.000 0.989 107 G CA 0.198 45.198 45.100 -0.166 0.000 0.676 107 G HN 0.157 nan 8.290 nan 0.000 0.522 108 R N 0.001 120.539 120.500 0.063 0.000 2.052 108 R HA 0.069 4.408 4.340 -0.001 0.000 0.224 108 R C 0.580 177.032 176.300 0.254 0.000 1.165 108 R CA 0.749 56.925 56.100 0.128 0.000 0.939 108 R CB -0.579 29.749 30.300 0.047 0.000 0.834 108 R HN 0.399 nan 8.270 nan 0.000 0.435 109 N N 0.461 119.267 118.700 0.177 0.000 2.426 109 N HA 0.116 4.855 4.740 -0.001 0.000 0.275 109 N C -0.879 174.797 175.510 0.276 0.000 1.019 109 N CA -0.011 53.185 53.050 0.243 0.000 0.941 109 N CB 0.972 39.563 38.487 0.172 0.000 1.123 109 N HN 0.019 nan 8.380 nan 0.000 0.486 110 W N 0.865 122.228 121.300 0.105 0.000 2.820 110 W HA 0.765 5.424 4.660 -0.002 0.000 0.350 110 W C -0.282 176.303 176.519 0.108 0.000 1.116 110 W CA -0.480 56.951 57.345 0.144 0.000 1.146 110 W CB 1.291 30.833 29.460 0.137 0.000 1.433 110 W HN 0.518 nan 8.180 nan 0.000 0.561 111 A N 0.357 123.382 122.820 0.341 0.000 2.586 111 A HA 0.730 5.050 4.320 -0.001 0.000 0.291 111 A C -1.722 175.986 177.584 0.206 0.000 1.062 111 A CA -0.776 51.386 52.037 0.207 0.000 0.666 111 A CB 0.371 19.430 19.000 0.099 0.000 1.281 111 A HN 0.578 nan 8.150 nan 0.000 0.421 112 c N 0.428 119.104 118.600 0.125 0.000 2.397 112 c HA 0.969 5.538 4.570 -0.001 0.000 0.343 112 c C -0.484 173.684 174.090 0.129 0.000 1.188 112 c CA -0.424 55.919 56.329 0.023 0.000 1.992 112 c CB 0.160 42.603 42.510 -0.112 0.000 2.358 112 c HN 1.013 nan 8.230 nan 0.000 0.518 113 F N -0.230 119.652 119.950 -0.112 0.000 2.686 113 F HA 0.800 5.326 4.527 -0.001 0.000 0.311 113 F C -0.507 175.247 175.800 -0.077 0.000 1.128 113 F CA -0.696 57.288 58.000 -0.027 0.000 0.946 113 F CB 1.174 40.236 39.000 0.104 0.000 1.336 113 F HN 0.569 nan 8.300 nan 0.000 0.457 114 T N -0.671 113.902 114.554 0.031 0.000 2.893 114 T HA 0.824 5.174 4.350 -0.001 0.000 0.293 114 T C -0.526 174.361 174.700 0.311 0.000 1.027 114 T CA -0.475 61.586 62.100 -0.066 0.000 0.988 114 T CB 1.373 70.214 68.868 -0.045 0.000 1.043 114 T HN 1.293 nan 8.240 nan 0.000 0.461 115 G N 1.366 110.399 108.800 0.389 0.000 2.448 115 G HA2 0.692 4.652 3.960 -0.001 0.000 0.324 115 G HA3 0.692 4.652 3.960 -0.001 0.000 0.324 115 G C -1.354 173.922 174.900 0.627 0.000 1.203 115 G CA -1.057 44.507 45.100 0.773 0.000 0.954 115 G HN 0.765 nan 8.290 nan 0.000 0.480 116 K N 0.940 121.621 120.400 0.470 0.000 2.482 116 K HA 0.283 4.602 4.320 -0.001 0.000 0.251 116 K C -0.584 175.880 176.600 -0.227 0.000 0.936 116 K CA -0.813 55.562 56.287 0.146 0.000 0.791 116 K CB 2.977 35.499 32.500 0.037 0.000 1.213 116 K HN 0.432 nan 8.250 nan 0.000 0.428 117 K N 2.335 122.278 120.400 -0.763 0.000 2.349 117 K HA 0.091 4.410 4.320 -0.001 0.000 0.288 117 K C 0.368 176.605 176.600 -0.605 0.000 1.058 117 K CA -0.251 55.303 56.287 -1.222 0.000 0.953 117 K CB 0.593 32.209 32.500 -1.472 0.000 0.997 117 K HN 0.462 nan 8.250 nan 0.000 0.477 118 V N 1.734 121.340 119.914 -0.513 0.000 3.063 118 V HA 0.455 4.574 4.120 -0.001 0.000 0.379 118 V C 0.425 176.355 176.094 -0.272 0.000 1.310 118 V CA 0.112 62.223 62.300 -0.314 0.000 1.333 118 V CB -0.860 30.813 31.823 -0.250 0.000 1.331 118 V HN 1.002 nan 8.190 nan 0.000 0.527 119 G N 0.000 108.613 108.800 -0.311 0.000 5.446 119 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 119 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 119 G CA 0.000 44.965 45.100 -0.226 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925