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 2hhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.887 176.094 -0.344 0.000 1.182 1 V CA 0.000 62.077 62.300 -0.372 0.000 1.235 1 V CB 0.000 31.625 31.823 -0.331 0.000 1.184 2 H N 3.949 122.994 119.070 -0.042 0.000 2.690 2 H HA 0.871 5.427 4.556 0.001 0.000 0.289 2 H C -0.854 174.448 175.328 -0.044 0.000 1.089 2 H CA -0.980 55.044 56.048 -0.039 0.000 1.299 2 H CB 1.060 30.805 29.762 -0.029 0.000 1.405 2 H HN 0.724 nan 8.280 nan 0.000 0.463 3 L N 2.896 124.108 121.223 -0.018 0.000 2.365 3 L HA 0.421 4.761 4.340 0.000 0.000 0.273 3 L C 0.465 177.329 176.870 -0.010 0.000 1.000 3 L CA -0.849 53.974 54.840 -0.028 0.000 0.819 3 L CB 2.396 44.398 42.059 -0.096 0.000 1.284 3 L HN 0.868 nan 8.230 nan 0.000 0.418 4 T N -1.186 113.364 114.554 -0.007 0.000 2.788 4 T HA 0.280 4.630 4.350 0.000 0.000 0.287 4 T C -1.989 172.695 174.700 -0.027 0.000 1.007 4 T CA -1.542 60.552 62.100 -0.010 0.000 1.005 4 T CB 0.882 69.745 68.868 -0.007 0.000 1.012 4 T HN 0.357 nan 8.240 nan 0.000 0.530 5 P HA -0.114 nan 4.420 nan 0.000 0.218 5 P C 1.558 178.839 177.300 -0.032 0.000 1.148 5 P CA 0.938 64.021 63.100 -0.029 0.000 0.822 5 P CB 0.019 31.706 31.700 -0.022 0.000 0.784 6 E N 0.614 120.797 120.200 -0.027 0.000 2.107 6 E HA -0.171 4.179 4.350 0.000 0.000 0.191 6 E C 1.686 178.263 176.600 -0.038 0.000 0.982 6 E CA 1.209 57.593 56.400 -0.027 0.000 0.809 6 E CB -1.031 28.656 29.700 -0.020 0.000 0.756 6 E HN 0.397 nan 8.360 nan 0.000 0.459 7 E N 1.254 121.426 120.200 -0.046 0.000 2.072 7 E HA -0.059 4.291 4.350 0.000 0.000 0.190 7 E C 2.110 178.650 176.600 -0.099 0.000 0.982 7 E CA 0.664 57.022 56.400 -0.069 0.000 0.803 7 E CB -0.038 29.623 29.700 -0.065 0.000 0.755 7 E HN 0.237 nan 8.360 nan 0.000 0.453 8 K N 0.671 121.016 120.400 -0.091 0.000 2.063 8 K HA -0.089 4.231 4.320 0.000 0.000 0.208 8 K C 2.380 178.925 176.600 -0.092 0.000 1.048 8 K CA 1.333 57.553 56.287 -0.111 0.000 0.928 8 K CB -0.057 32.386 32.500 -0.095 0.000 0.713 8 K HN -0.074 nan 8.250 nan 0.000 0.442 9 S N 0.755 116.421 115.700 -0.058 0.000 2.382 9 S HA -0.134 4.336 4.470 0.000 0.000 0.228 9 S C 2.086 176.677 174.600 -0.014 0.000 1.027 9 S CA 1.200 59.382 58.200 -0.030 0.000 0.991 9 S CB -0.168 63.020 63.200 -0.021 0.000 0.823 9 S HN 0.434 nan 8.310 nan 0.000 0.469 10 A N 1.022 123.828 122.820 -0.023 0.000 1.898 10 A HA 0.004 4.324 4.320 0.000 0.000 0.216 10 A C 2.324 179.937 177.584 0.049 0.000 1.181 10 A CA 1.184 53.225 52.037 0.008 0.000 0.620 10 A CB -0.855 18.140 19.000 -0.008 0.000 0.819 10 A HN 0.317 nan 8.150 nan 0.000 0.442 11 V N 0.648 120.522 119.914 -0.067 0.000 2.220 11 V HA -0.281 3.839 4.120 0.000 0.000 0.246 11 V C 3.069 179.205 176.094 0.070 0.000 1.049 11 V CA 2.746 64.931 62.300 -0.192 0.000 1.003 11 V CB -1.289 30.253 31.823 -0.467 0.000 0.634 11 V HN 0.819 nan 8.190 nan 0.000 0.444 12 T N -1.038 113.532 114.554 0.028 0.000 2.788 12 T HA -0.126 4.224 4.350 0.000 0.000 0.268 12 T C 1.934 176.730 174.700 0.159 0.000 1.044 12 T CA 1.411 63.576 62.100 0.109 0.000 1.139 12 T CB -0.606 68.280 68.868 0.031 0.000 0.867 12 T HN 0.493 nan 8.240 nan 0.000 0.454 13 A N 2.345 125.223 122.820 0.098 0.000 1.851 13 A HA 0.016 4.337 4.320 0.000 0.000 0.216 13 A C 2.407 180.038 177.584 0.078 0.000 1.195 13 A CA 1.641 53.721 52.037 0.072 0.000 0.622 13 A CB -1.066 17.957 19.000 0.039 0.000 0.831 13 A HN 0.462 nan 8.150 nan 0.000 0.444 14 L N -1.313 119.958 121.223 0.079 0.000 2.141 14 L HA -0.133 4.207 4.340 0.000 0.000 0.209 14 L C 2.236 179.109 176.870 0.005 0.000 1.094 14 L CA 1.776 56.572 54.840 -0.074 0.000 0.763 14 L CB -0.903 41.090 42.059 -0.110 0.000 0.908 14 L HN 0.784 nan 8.230 nan 0.000 0.437 15 W N 1.094 122.444 121.300 0.082 0.000 2.363 15 W HA -0.158 4.502 4.660 0.000 0.000 0.296 15 W C 1.953 178.541 176.519 0.115 0.000 1.212 15 W CA 1.497 58.930 57.345 0.146 0.000 1.260 15 W CB -0.349 29.224 29.460 0.190 0.000 1.131 15 W HN 0.332 nan 8.180 nan 0.000 0.530 16 G N 0.686 109.552 108.800 0.109 0.000 2.479 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 16 G C 1.550 176.449 174.900 -0.002 0.000 1.115 16 G CA 0.740 45.870 45.100 0.050 0.000 0.757 16 G HN 0.264 nan 8.290 nan 0.000 0.560 17 K N -0.255 120.159 120.400 0.023 0.000 2.305 17 K HA 0.127 4.448 4.320 0.000 0.000 0.199 17 K C 0.497 177.129 176.600 0.054 0.000 1.047 17 K CA -0.175 56.179 56.287 0.111 0.000 0.976 17 K CB 0.342 33.042 32.500 0.332 0.000 0.765 17 K HN 0.153 nan 8.250 nan 0.000 0.474 18 V N 3.413 123.251 119.914 -0.126 0.000 2.572 18 V HA -0.030 4.090 4.120 0.000 0.000 0.291 18 V C 0.155 176.043 176.094 -0.343 0.000 1.039 18 V CA -0.506 61.576 62.300 -0.363 0.000 1.055 18 V CB 0.623 31.861 31.823 -0.975 0.000 0.969 18 V HN 0.247 nan 8.190 nan 0.000 0.482 19 N N 5.052 123.591 118.700 -0.269 0.000 2.439 19 N HA 0.179 4.919 4.740 0.000 0.000 0.249 19 N C 0.627 176.022 175.510 -0.191 0.000 1.003 19 N CA -0.211 52.732 53.050 -0.177 0.000 0.942 19 N CB 1.679 40.096 38.487 -0.118 0.000 1.115 19 N HN 0.295 nan 8.380 nan 0.000 0.505 20 V N 3.272 123.109 119.914 -0.129 0.000 2.231 20 V HA -0.263 3.857 4.120 0.000 0.000 0.248 20 V C 1.488 177.563 176.094 -0.032 0.000 1.054 20 V CA 1.922 64.195 62.300 -0.044 0.000 1.015 20 V CB -0.490 31.381 31.823 0.080 0.000 0.638 20 V HN 0.609 nan 8.190 nan 0.000 0.444 21 D N -0.547 119.838 120.400 -0.025 0.000 2.133 21 D HA -0.190 4.450 4.640 0.000 0.000 0.195 21 D C 2.232 178.507 176.300 -0.043 0.000 0.997 21 D CA 1.499 55.486 54.000 -0.022 0.000 0.840 21 D CB -0.278 40.512 40.800 -0.017 0.000 0.947 21 D HN 0.524 nan 8.370 nan 0.000 0.452 22 E N 0.570 120.732 120.200 -0.063 0.000 2.015 22 E HA -0.122 4.228 4.350 0.000 0.000 0.191 22 E C 2.141 178.688 176.600 -0.088 0.000 0.991 22 E CA 0.839 57.201 56.400 -0.063 0.000 0.802 22 E CB -0.015 29.648 29.700 -0.062 0.000 0.759 22 E HN 0.070 nan 8.360 nan 0.000 0.447 23 V N 0.868 120.675 119.914 -0.178 0.000 2.626 23 V HA -0.153 3.968 4.120 0.000 0.000 0.252 23 V C 2.422 178.446 176.094 -0.117 0.000 1.067 23 V CA 1.561 63.721 62.300 -0.233 0.000 1.081 23 V CB -0.840 30.741 31.823 -0.403 0.000 0.686 23 V HN 0.396 nan 8.190 nan 0.000 0.468 24 G N 0.611 109.367 108.800 -0.074 0.000 2.453 24 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 24 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 24 G C 1.670 176.539 174.900 -0.052 0.000 1.201 24 G CA 0.899 45.972 45.100 -0.044 0.000 0.784 24 G HN 0.544 nan 8.290 nan 0.000 0.545 25 G N 0.688 109.462 108.800 -0.044 0.000 2.440 25 G HA2 -0.232 3.729 3.960 0.000 0.000 0.218 25 G HA3 -0.232 3.729 3.960 0.000 0.000 0.218 25 G C 1.632 176.509 174.900 -0.038 0.000 1.154 25 G CA 1.540 46.617 45.100 -0.039 0.000 0.767 25 G HN 0.530 nan 8.290 nan 0.000 0.552 26 E N 1.007 121.186 120.200 -0.035 0.000 2.051 26 E HA 0.016 4.366 4.350 0.000 0.000 0.192 26 E C 2.650 179.229 176.600 -0.034 0.000 0.991 26 E CA 1.694 58.083 56.400 -0.019 0.000 0.799 26 E CB -0.603 29.110 29.700 0.021 0.000 0.748 26 E HN 0.296 nan 8.360 nan 0.000 0.449 27 A N 0.205 122.996 122.820 -0.048 0.000 1.897 27 A HA -0.056 4.264 4.320 0.000 0.000 0.215 27 A C 2.211 179.769 177.584 -0.043 0.000 1.181 27 A CA 1.335 53.340 52.037 -0.052 0.000 0.620 27 A CB -0.758 18.198 19.000 -0.074 0.000 0.821 27 A HN 0.374 nan 8.150 nan 0.000 0.443 28 L N -0.000 121.192 121.223 -0.051 0.000 2.027 28 L HA 0.015 4.355 4.340 0.000 0.000 0.206 28 L C 2.488 179.321 176.870 -0.061 0.000 1.074 28 L CA 2.240 57.046 54.840 -0.057 0.000 0.745 28 L CB -0.985 41.029 42.059 -0.075 0.000 0.898 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -1.123 107.645 108.800 -0.054 0.000 2.440 29 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 29 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 29 G C 1.836 176.704 174.900 -0.054 0.000 1.154 29 G CA 0.811 45.882 45.100 -0.048 0.000 0.767 29 G HN 0.347 nan 8.290 nan 0.000 0.552 30 R N -0.626 119.840 120.500 -0.057 0.000 2.115 30 R HA 0.029 4.369 4.340 0.000 0.000 0.230 30 R C 2.478 178.729 176.300 -0.082 0.000 1.111 30 R CA 0.965 57.019 56.100 -0.077 0.000 0.976 30 R CB -0.310 29.946 30.300 -0.073 0.000 0.870 30 R HN 0.380 nan 8.270 nan 0.000 0.445 31 L N 0.609 121.813 121.223 -0.032 0.000 1.976 31 L HA -0.185 4.155 4.340 0.000 0.000 0.209 31 L C 1.811 178.670 176.870 -0.019 0.000 1.071 31 L CA 1.689 56.548 54.840 0.031 0.000 0.746 31 L CB -0.517 41.572 42.059 0.049 0.000 0.890 31 L HN 0.133 nan 8.230 nan 0.000 0.432 32 L N -1.168 120.038 121.223 -0.027 0.000 2.191 32 L HA -0.159 4.182 4.340 0.000 0.000 0.212 32 L C 2.298 179.129 176.870 -0.065 0.000 1.103 32 L CA 1.263 56.091 54.840 -0.020 0.000 0.769 32 L CB -0.936 41.121 42.059 -0.003 0.000 0.908 32 L HN 0.152 nan 8.230 nan 0.000 0.438 33 V N -1.853 118.004 119.914 -0.095 0.000 2.256 33 V HA -0.180 3.940 4.120 0.000 0.000 0.240 33 V C 2.337 178.309 176.094 -0.205 0.000 1.036 33 V CA 1.335 63.565 62.300 -0.118 0.000 1.008 33 V CB -0.515 31.245 31.823 -0.106 0.000 0.648 33 V HN 0.170 nan 8.190 nan 0.000 0.453 34 V N -1.273 118.448 119.914 -0.321 0.000 2.407 34 V HA -0.191 3.929 4.120 0.000 0.000 0.248 34 V C 0.984 176.570 176.094 -0.846 0.000 1.055 34 V CA 1.608 63.553 62.300 -0.591 0.000 1.049 34 V CB -0.729 30.626 31.823 -0.780 0.000 0.662 34 V HN 0.633 nan 8.190 nan 0.000 0.455 35 Y N -0.585 119.453 120.300 -0.436 0.000 2.638 35 Y HA 0.394 4.944 4.550 0.000 0.000 0.367 35 Y C -1.656 173.732 175.900 -0.853 0.000 1.001 35 Y CA -3.350 54.138 58.100 -1.021 0.000 1.133 35 Y CB 0.095 37.915 38.460 -1.067 0.000 1.199 35 Y HN 0.183 nan 8.280 nan 0.000 0.642 36 P HA -0.259 nan 4.420 nan 0.000 0.218 36 P C 1.379 178.713 177.300 0.057 0.000 1.150 36 P CA 2.134 65.204 63.100 -0.049 0.000 0.841 36 P CB -0.103 31.637 31.700 0.066 0.000 0.784 37 W N 0.428 121.794 121.300 0.110 0.000 2.364 37 W HA -0.166 4.494 4.660 0.000 0.000 0.281 37 W C 1.695 178.257 176.519 0.071 0.000 1.219 37 W CA 1.610 58.991 57.345 0.060 0.000 1.220 37 W CB -2.696 26.788 29.460 0.039 0.000 1.127 37 W HN -0.013 nan 8.180 nan 0.000 0.556 38 T N -1.138 113.430 114.554 0.023 0.000 2.977 38 T HA -0.202 4.148 4.350 0.000 0.000 0.271 38 T C 1.446 176.375 174.700 0.381 0.000 1.105 38 T CA 1.545 63.774 62.100 0.214 0.000 1.116 38 T CB -0.608 68.344 68.868 0.141 0.000 0.878 38 T HN 0.528 nan 8.240 nan 0.000 0.509 39 Q N 0.987 120.933 119.800 0.242 0.000 2.436 39 Q HA 0.000 4.340 4.340 0.000 0.000 0.209 39 Q C 2.514 178.574 176.000 0.101 0.000 0.965 39 Q CA 0.649 56.638 55.803 0.310 0.000 0.910 39 Q CB -0.339 28.505 28.738 0.176 0.000 0.980 39 Q HN 0.750 nan 8.270 nan 0.000 0.491 40 R N 0.598 121.036 120.500 -0.102 0.000 2.117 40 R HA -0.168 4.173 4.340 0.000 0.000 0.243 40 R C 1.188 177.153 176.300 -0.560 0.000 1.143 40 R CA 1.694 57.578 56.100 -0.360 0.000 0.968 40 R CB -0.601 29.404 30.300 -0.491 0.000 0.863 40 R HN 0.209 nan 8.270 nan 0.000 0.444 41 F N 0.213 119.792 119.950 -0.618 0.000 2.661 41 F HA 0.127 4.654 4.527 0.000 0.000 0.298 41 F C 0.694 175.863 175.800 -1.053 0.000 1.137 41 F CA 0.264 57.697 58.000 -0.945 0.000 1.454 41 F CB -0.009 38.272 39.000 -1.199 0.000 1.103 41 F HN -0.099 nan 8.300 nan 0.000 0.577 42 F N -0.040 119.787 119.950 -0.206 0.000 2.925 42 F HA 0.263 4.790 4.527 0.000 0.000 0.302 42 F C 1.327 176.958 175.800 -0.280 0.000 1.189 42 F CA -0.910 56.766 58.000 -0.541 0.000 1.346 42 F CB -0.931 37.683 39.000 -0.644 0.000 0.954 42 F HN 0.002 nan 8.300 nan 0.000 0.506 43 E N 0.241 120.405 120.200 -0.059 0.000 2.152 43 E HA -0.145 4.205 4.350 0.000 0.000 0.192 43 E C 2.223 178.886 176.600 0.105 0.000 0.983 43 E CA 1.407 57.824 56.400 0.029 0.000 0.818 43 E CB 0.055 29.752 29.700 -0.004 0.000 0.758 43 E HN 0.419 nan 8.360 nan 0.000 0.467 44 S N 0.284 116.064 115.700 0.134 0.000 2.474 44 S HA -0.100 4.371 4.470 0.000 0.000 0.235 44 S C 1.615 176.443 174.600 0.379 0.000 0.997 44 S CA 0.375 58.712 58.200 0.228 0.000 0.949 44 S CB -0.308 63.021 63.200 0.215 0.000 0.766 44 S HN 0.094 nan 8.310 nan 0.000 0.517 45 F N 2.973 122.987 119.950 0.107 0.000 2.333 45 F HA 0.290 4.817 4.527 0.000 0.000 0.300 45 F C 2.089 177.928 175.800 0.064 0.000 1.083 45 F CA 0.012 58.070 58.000 0.097 0.000 1.395 45 F CB -1.216 37.862 39.000 0.130 0.000 1.056 45 F HN 0.551 nan 8.300 nan 0.000 0.529 46 G N -0.387 108.559 108.800 0.243 0.000 2.516 46 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 46 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 46 G C -0.920 174.053 174.900 0.122 0.000 1.165 46 G CA -0.274 44.907 45.100 0.136 0.000 1.013 46 G HN 0.183 nan 8.290 nan 0.000 0.590 47 D N 1.025 121.477 120.400 0.088 0.000 2.348 47 D HA 0.563 5.203 4.640 0.000 0.000 0.253 47 D C 1.040 177.387 176.300 0.078 0.000 1.161 47 D CA 0.058 54.099 54.000 0.070 0.000 0.876 47 D CB 0.597 41.424 40.800 0.045 0.000 1.160 47 D HN 0.444 nan 8.370 nan 0.000 0.459 48 L N 2.851 124.119 121.223 0.075 0.000 3.439 48 L HA 0.059 4.399 4.340 0.000 0.000 0.313 48 L C 1.809 178.708 176.870 0.048 0.000 1.292 48 L CA -0.107 54.776 54.840 0.071 0.000 1.020 48 L CB 0.271 42.390 42.059 0.101 0.000 1.424 48 L HN 0.381 nan 8.230 nan 0.000 0.612 49 S N -0.976 114.747 115.700 0.039 0.000 2.399 49 S HA -0.069 4.401 4.470 0.000 0.000 0.231 49 S C 1.032 175.643 174.600 0.019 0.000 1.022 49 S CA 1.179 59.396 58.200 0.028 0.000 0.983 49 S CB -0.479 62.736 63.200 0.024 0.000 0.803 49 S HN 0.513 nan 8.310 nan 0.000 0.480 50 T N -3.772 110.791 114.554 0.014 0.000 2.864 50 T HA 0.568 4.918 4.350 0.000 0.000 0.299 50 T C -2.864 171.834 174.700 -0.003 0.000 1.166 50 T CA -1.754 60.348 62.100 0.003 0.000 1.007 50 T CB 1.540 70.409 68.868 0.001 0.000 1.219 50 T HN -0.223 nan 8.240 nan 0.000 0.506 51 P HA -0.104 nan 4.420 nan 0.000 0.215 51 P C 1.124 178.411 177.300 -0.021 0.000 1.157 51 P CA 1.220 64.305 63.100 -0.026 0.000 0.874 51 P CB 0.014 31.693 31.700 -0.036 0.000 0.790 52 D N -0.568 119.822 120.400 -0.017 0.000 2.087 52 D HA -0.160 4.480 4.640 0.000 0.000 0.192 52 D C 2.014 178.310 176.300 -0.007 0.000 0.993 52 D CA 1.749 55.741 54.000 -0.014 0.000 0.828 52 D CB -0.604 40.189 40.800 -0.012 0.000 0.968 52 D HN 0.054 nan 8.370 nan 0.000 0.448 53 A N 1.059 123.879 122.820 -0.000 0.000 1.917 53 A HA -0.166 4.154 4.320 0.000 0.000 0.219 53 A C 2.602 180.194 177.584 0.014 0.000 1.182 53 A CA 1.430 53.472 52.037 0.009 0.000 0.633 53 A CB -0.810 18.200 19.000 0.017 0.000 0.819 53 A HN 0.142 nan 8.150 nan 0.000 0.448 54 V N -0.079 119.841 119.914 0.011 0.000 2.244 54 V HA -0.276 3.845 4.120 0.000 0.000 0.244 54 V C 2.645 178.739 176.094 -0.000 0.000 1.042 54 V CA 2.032 64.340 62.300 0.014 0.000 1.006 54 V CB -0.679 31.146 31.823 0.004 0.000 0.641 54 V HN 0.520 nan 8.190 nan 0.000 0.446 55 M N 0.620 120.213 119.600 -0.012 0.000 2.279 55 M HA -0.022 4.458 4.480 0.000 0.000 0.264 55 M C 2.117 178.407 176.300 -0.017 0.000 1.062 55 M CA 1.826 57.114 55.300 -0.019 0.000 1.099 55 M CB -1.669 30.916 32.600 -0.025 0.000 1.394 55 M HN 0.456 nan 8.290 nan 0.000 0.426 56 G N -0.106 108.687 108.800 -0.012 0.000 2.777 56 G HA2 -0.084 3.876 3.960 0.000 0.000 0.211 56 G HA3 -0.084 3.876 3.960 0.000 0.000 0.211 56 G C 0.730 175.621 174.900 -0.014 0.000 1.149 56 G CA -0.244 44.848 45.100 -0.013 0.000 0.785 56 G HN 0.378 nan 8.290 nan 0.000 0.536 57 N N 1.416 120.111 118.700 -0.008 0.000 2.434 57 N HA 0.066 4.806 4.740 0.000 0.000 0.268 57 N C -1.508 173.973 175.510 -0.048 0.000 1.256 57 N CA -1.146 51.896 53.050 -0.013 0.000 0.914 57 N CB 1.934 40.437 38.487 0.026 0.000 1.088 57 N HN -0.020 nan 8.380 nan 0.000 0.478 58 P HA -0.037 nan 4.420 nan 0.000 0.221 58 P C 0.832 178.037 177.300 -0.157 0.000 1.150 58 P CA 1.111 64.159 63.100 -0.086 0.000 0.800 58 P CB 0.495 32.154 31.700 -0.070 0.000 0.787 59 K N -0.451 119.797 120.400 -0.253 0.000 2.057 59 K HA -0.048 4.272 4.320 0.000 0.000 0.206 59 K C 1.963 178.220 176.600 -0.571 0.000 1.050 59 K CA 0.932 56.861 56.287 -0.597 0.000 0.935 59 K CB -1.205 30.752 32.500 -0.906 0.000 0.715 59 K HN -0.091 nan 8.250 nan 0.000 0.439 60 V N 1.537 121.325 119.914 -0.209 0.000 2.343 60 V HA -0.298 3.822 4.120 0.000 0.000 0.247 60 V C 1.907 177.985 176.094 -0.028 0.000 1.051 60 V CA 1.764 64.063 62.300 -0.001 0.000 1.036 60 V CB -0.389 31.451 31.823 0.028 0.000 0.654 60 V HN 0.311 nan 8.190 nan 0.000 0.451 61 K N 0.546 120.911 120.400 -0.059 0.000 2.009 61 K HA -0.184 4.137 4.320 0.000 0.000 0.210 61 K C 2.324 178.899 176.600 -0.041 0.000 1.049 61 K CA 1.734 57.993 56.287 -0.048 0.000 0.929 61 K CB -0.510 31.961 32.500 -0.048 0.000 0.714 61 K HN 0.471 nan 8.250 nan 0.000 0.440 62 A N 0.957 123.740 122.820 -0.062 0.000 1.898 62 A HA -0.197 4.123 4.320 0.000 0.000 0.216 62 A C 1.997 179.603 177.584 0.036 0.000 1.181 62 A CA 1.702 53.721 52.037 -0.031 0.000 0.620 62 A CB -0.713 18.250 19.000 -0.062 0.000 0.819 62 A HN 0.360 nan 8.150 nan 0.000 0.442 63 H N -0.189 118.857 119.070 -0.041 0.000 2.423 63 H HA 0.012 4.568 4.556 0.000 0.000 0.297 63 H C 2.138 177.513 175.328 0.079 0.000 1.075 63 H CA 1.439 57.549 56.048 0.105 0.000 1.342 63 H CB -0.528 29.436 29.762 0.338 0.000 1.395 63 H HN 0.345 nan 8.280 nan 0.000 0.530 64 G N 0.894 109.659 108.800 -0.058 0.000 2.421 64 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 64 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 64 G C 1.638 176.495 174.900 -0.071 0.000 1.171 64 G CA 1.091 46.135 45.100 -0.092 0.000 0.775 64 G HN 0.613 nan 8.290 nan 0.000 0.543 65 K N 0.517 120.897 120.400 -0.033 0.000 2.097 65 K HA 0.031 4.351 4.320 0.000 0.000 0.205 65 K C 2.266 178.881 176.600 0.025 0.000 1.050 65 K CA 1.415 57.704 56.287 0.004 0.000 0.938 65 K CB -0.268 32.239 32.500 0.011 0.000 0.718 65 K HN 0.303 nan 8.250 nan 0.000 0.442 66 K N 1.338 121.743 120.400 0.009 0.000 2.026 66 K HA -0.106 4.214 4.320 0.000 0.000 0.208 66 K C 2.030 178.658 176.600 0.048 0.000 1.048 66 K CA 1.346 57.660 56.287 0.046 0.000 0.929 66 K CB -0.038 32.512 32.500 0.085 0.000 0.713 66 K HN 0.051 nan 8.250 nan 0.000 0.439 67 V N 1.570 121.455 119.914 -0.050 0.000 2.237 67 V HA -0.268 3.852 4.120 0.000 0.000 0.245 67 V C 2.316 178.467 176.094 0.095 0.000 1.046 67 V CA 1.606 63.893 62.300 -0.022 0.000 1.007 67 V CB -0.383 31.339 31.823 -0.167 0.000 0.638 67 V HN 0.427 nan 8.190 nan 0.000 0.445 68 L N 0.269 121.546 121.223 0.089 0.000 2.376 68 L HA -0.030 4.310 4.340 0.000 0.000 0.219 68 L C 2.409 179.454 176.870 0.292 0.000 1.133 68 L CA 1.536 56.504 54.840 0.214 0.000 0.816 68 L CB -1.196 40.958 42.059 0.159 0.000 0.933 68 L HN 0.509 nan 8.230 nan 0.000 0.449 69 G N -0.292 108.624 108.800 0.192 0.000 2.433 69 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 69 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 69 G C 1.726 176.749 174.900 0.206 0.000 1.186 69 G CA 0.859 46.068 45.100 0.183 0.000 0.779 69 G HN 0.485 nan 8.290 nan 0.000 0.543 70 A N 0.345 123.292 122.820 0.210 0.000 1.883 70 A HA 0.024 4.344 4.320 0.000 0.000 0.217 70 A C 2.194 179.978 177.584 0.334 0.000 1.186 70 A CA 1.704 53.887 52.037 0.243 0.000 0.624 70 A CB -0.652 18.519 19.000 0.285 0.000 0.822 70 A HN 0.404 nan 8.150 nan 0.000 0.444 71 F N 0.978 121.033 119.950 0.175 0.000 2.043 71 F HA -0.236 4.291 4.527 0.000 0.000 0.297 71 F C 2.798 178.607 175.800 0.015 0.000 1.121 71 F CA 2.138 60.195 58.000 0.096 0.000 1.199 71 F CB -0.612 38.393 39.000 0.008 0.000 0.968 71 F HN 0.249 nan 8.300 nan 0.000 0.478 72 S N 0.057 115.883 115.700 0.211 0.000 2.359 72 S HA -0.256 4.214 4.470 0.000 0.000 0.223 72 S C 1.820 176.409 174.600 -0.018 0.000 1.039 72 S CA 2.004 60.289 58.200 0.142 0.000 1.042 72 S CB -0.745 62.768 63.200 0.522 0.000 0.915 72 S HN 0.530 nan 8.310 nan 0.000 0.439 73 D N 0.468 120.896 120.400 0.047 0.000 2.221 73 D HA -0.027 4.613 4.640 0.000 0.000 0.204 73 D C 1.871 178.122 176.300 -0.081 0.000 0.982 73 D CA 1.212 55.206 54.000 -0.010 0.000 0.857 73 D CB -0.844 39.969 40.800 0.021 0.000 0.934 73 D HN 0.567 nan 8.370 nan 0.000 0.475 74 G N -0.143 108.591 108.800 -0.109 0.000 2.623 74 G HA2 -0.034 3.926 3.960 0.000 0.000 0.214 74 G HA3 -0.034 3.926 3.960 0.000 0.000 0.214 74 G C 1.533 176.293 174.900 -0.232 0.000 1.138 74 G CA -0.183 44.855 45.100 -0.103 0.000 0.794 74 G HN 0.256 nan 8.290 nan 0.000 0.535 75 L N 0.507 121.489 121.223 -0.401 0.000 2.465 75 L HA 0.100 4.440 4.340 0.000 0.000 0.224 75 L C 2.920 179.587 176.870 -0.338 0.000 1.145 75 L CA 0.615 55.186 54.840 -0.447 0.000 0.834 75 L CB -0.052 41.636 42.059 -0.619 0.000 0.944 75 L HN 0.281 nan 8.230 nan 0.000 0.451 76 A N -1.316 121.280 122.820 -0.374 0.000 2.208 76 A HA -0.041 4.280 4.320 0.000 0.000 0.209 76 A C 0.818 177.924 177.584 -0.796 0.000 1.161 76 A CA 0.482 52.207 52.037 -0.520 0.000 0.782 76 A CB -0.510 18.150 19.000 -0.566 0.000 0.816 76 A HN 0.508 nan 8.150 nan 0.000 0.477 77 H N -0.933 118.044 119.070 -0.155 0.000 2.587 77 H HA 0.358 4.915 4.556 0.000 0.000 0.245 77 H C 0.883 176.125 175.328 -0.144 0.000 1.238 77 H CA -0.402 55.559 56.048 -0.145 0.000 0.963 77 H CB 0.245 29.906 29.762 -0.168 0.000 1.904 77 H HN 0.227 nan 8.280 nan 0.000 0.584 78 L N 0.064 121.222 121.223 -0.107 0.000 2.349 78 L HA -0.184 4.156 4.340 0.000 0.000 0.220 78 L C 1.205 178.019 176.870 -0.093 0.000 1.130 78 L CA 1.165 55.928 54.840 -0.128 0.000 0.791 78 L CB 0.015 41.972 42.059 -0.170 0.000 0.918 78 L HN 0.514 nan 8.230 nan 0.000 0.444 79 D N -0.589 119.779 120.400 -0.054 0.000 2.305 79 D HA -0.055 4.585 4.640 0.000 0.000 0.206 79 D C 0.727 177.002 176.300 -0.041 0.000 0.974 79 D CA 0.766 54.740 54.000 -0.044 0.000 0.871 79 D CB 0.152 40.939 40.800 -0.023 0.000 0.947 79 D HN 0.187 nan 8.370 nan 0.000 0.516 80 N N 0.343 119.022 118.700 -0.034 0.000 2.687 80 N HA 0.117 4.857 4.740 0.000 0.000 0.275 80 N C 0.813 176.285 175.510 -0.063 0.000 1.789 80 N CA -0.044 52.969 53.050 -0.060 0.000 0.806 80 N CB 0.094 38.535 38.487 -0.076 0.000 1.256 80 N HN -0.122 nan 8.380 nan 0.000 0.500 81 L N 0.342 121.541 121.223 -0.040 0.000 2.017 81 L HA -0.128 4.212 4.340 0.000 0.000 0.208 81 L C 2.183 179.088 176.870 0.059 0.000 1.073 81 L CA 1.147 56.019 54.840 0.054 0.000 0.745 81 L CB -0.233 41.837 42.059 0.017 0.000 0.894 81 L HN 0.368 nan 8.230 nan 0.000 0.432 82 K N 0.112 120.447 120.400 -0.109 0.000 2.000 82 K HA -0.223 4.097 4.320 0.000 0.000 0.218 82 K C 2.090 178.604 176.600 -0.144 0.000 1.053 82 K CA 1.771 57.870 56.287 -0.314 0.000 0.946 82 K CB -0.776 31.429 32.500 -0.492 0.000 0.723 82 K HN 0.442 nan 8.250 nan 0.000 0.446 83 G N 0.354 109.089 108.800 -0.109 0.000 2.469 83 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 83 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 83 G C 1.496 176.320 174.900 -0.126 0.000 1.150 83 G CA 1.663 46.715 45.100 -0.080 0.000 0.763 83 G HN 0.289 nan 8.290 nan 0.000 0.561 84 T N 0.638 115.059 114.554 -0.221 0.000 2.746 84 T HA -0.057 4.293 4.350 0.000 0.000 0.267 84 T C 1.697 176.057 174.700 -0.565 0.000 1.039 84 T CA 1.008 62.841 62.100 -0.446 0.000 1.142 84 T CB -0.246 68.270 68.868 -0.586 0.000 0.866 84 T HN 0.244 nan 8.240 nan 0.000 0.444 85 F N 0.624 120.544 119.950 -0.051 0.000 2.695 85 F HA 0.529 5.057 4.527 0.000 0.000 0.303 85 F C 2.050 177.891 175.800 0.069 0.000 1.091 85 F CA -0.748 57.236 58.000 -0.027 0.000 1.300 85 F CB -0.623 38.324 39.000 -0.089 0.000 1.071 85 F HN 0.073 nan 8.300 nan 0.000 0.578 86 A N 0.246 123.216 122.820 0.251 0.000 1.869 86 A HA -0.256 4.064 4.320 0.000 0.000 0.218 86 A C 2.340 179.997 177.584 0.120 0.000 1.203 86 A CA 2.784 54.981 52.037 0.268 0.000 0.638 86 A CB -1.268 17.847 19.000 0.191 0.000 0.831 86 A HN 0.316 nan 8.150 nan 0.000 0.450 87 T N 0.207 114.809 114.554 0.079 0.000 2.720 87 T HA -0.099 4.251 4.350 0.000 0.000 0.268 87 T C 1.817 176.581 174.700 0.106 0.000 1.037 87 T CA 1.551 63.688 62.100 0.061 0.000 1.144 87 T CB -0.362 68.526 68.868 0.034 0.000 0.864 87 T HN 0.341 nan 8.240 nan 0.000 0.444 88 L N 0.672 121.985 121.223 0.150 0.000 2.156 88 L HA -0.035 4.305 4.340 0.000 0.000 0.208 88 L C 2.864 179.873 176.870 0.232 0.000 1.095 88 L CA 0.752 55.731 54.840 0.232 0.000 0.770 88 L CB -0.452 41.751 42.059 0.240 0.000 0.914 88 L HN 0.277 nan 8.230 nan 0.000 0.439 89 S N -0.092 115.706 115.700 0.163 0.000 2.356 89 S HA -0.216 4.254 4.470 0.000 0.000 0.223 89 S C 1.818 176.485 174.600 0.112 0.000 1.032 89 S CA 1.571 59.884 58.200 0.188 0.000 1.005 89 S CB -0.068 63.248 63.200 0.193 0.000 0.867 89 S HN 0.446 nan 8.310 nan 0.000 0.449 90 E N 0.445 120.675 120.200 0.050 0.000 2.031 90 E HA -0.149 4.201 4.350 0.000 0.000 0.193 90 E C 2.165 178.752 176.600 -0.022 0.000 0.994 90 E CA 1.349 57.737 56.400 -0.019 0.000 0.800 90 E CB -0.402 29.300 29.700 0.004 0.000 0.752 90 E HN 0.455 nan 8.360 nan 0.000 0.447 91 L N 1.116 122.375 121.223 0.060 0.000 2.043 91 L HA -0.220 4.120 4.340 0.000 0.000 0.212 91 L C 2.023 178.868 176.870 -0.042 0.000 1.075 91 L CA 2.034 56.887 54.840 0.022 0.000 0.752 91 L CB -0.556 41.558 42.059 0.091 0.000 0.891 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -1.697 117.375 119.070 0.004 0.000 2.321 92 H HA -0.167 4.389 4.556 0.000 0.000 0.300 92 H C 2.438 177.731 175.328 -0.059 0.000 1.087 92 H CA 1.879 57.987 56.048 0.101 0.000 1.319 92 H CB -0.921 29.103 29.762 0.435 0.000 1.379 92 H HN 0.564 nan 8.280 nan 0.000 0.501 93 C N 0.608 119.724 119.300 -0.307 0.000 2.496 93 C HA -0.129 4.332 4.460 0.000 0.000 0.281 93 C C 2.316 177.092 174.990 -0.357 0.000 1.250 93 C CA 1.383 59.974 59.018 -0.711 0.000 1.717 93 C CB -0.612 26.337 27.740 -1.319 0.000 2.082 93 C HN 0.576 nan 8.230 nan 0.000 0.472 94 D N 0.211 120.447 120.400 -0.274 0.000 2.103 94 D HA -0.060 4.580 4.640 0.000 0.000 0.199 94 D C 2.249 178.364 176.300 -0.309 0.000 0.978 94 D CA 1.195 55.088 54.000 -0.177 0.000 0.829 94 D CB -0.352 40.420 40.800 -0.047 0.000 0.981 94 D HN 0.481 nan 8.370 nan 0.000 0.464 95 K N -0.012 120.165 120.400 -0.371 0.000 2.244 95 K HA 0.217 4.537 4.320 0.000 0.000 0.200 95 K C 2.305 178.533 176.600 -0.619 0.000 1.052 95 K CA 0.134 56.178 56.287 -0.405 0.000 0.980 95 K CB 0.092 32.491 32.500 -0.170 0.000 0.838 95 K HN 0.184 nan 8.250 nan 0.000 0.481 96 L N -0.091 120.822 121.223 -0.517 0.000 2.202 96 L HA 0.089 4.430 4.340 0.000 0.000 0.205 96 L C -0.186 176.599 176.870 -0.143 0.000 1.083 96 L CA 0.200 54.863 54.840 -0.295 0.000 0.790 96 L CB -0.509 41.364 42.059 -0.310 0.000 0.942 96 L HN 0.289 nan 8.230 nan 0.000 0.452 97 H N -0.417 118.697 119.070 0.073 0.000 2.827 97 H HA -0.084 4.473 4.556 0.000 0.000 0.330 97 H C -0.728 174.776 175.328 0.294 0.000 1.236 97 H CA 0.061 56.192 56.048 0.138 0.000 1.165 97 H CB -2.075 27.743 29.762 0.094 0.000 1.532 97 H HN 0.066 nan 8.280 nan 0.000 0.434 98 V N 1.548 121.654 119.914 0.319 0.000 2.347 98 V HA 0.079 4.199 4.120 0.000 0.000 0.280 98 V C 0.898 177.068 176.094 0.126 0.000 1.021 98 V CA -0.715 61.693 62.300 0.181 0.000 0.847 98 V CB 1.967 33.684 31.823 -0.178 0.000 0.990 98 V HN 0.364 nan 8.190 nan 0.000 0.444 99 D N 7.282 127.760 120.400 0.130 0.000 2.450 99 D HA 0.086 4.726 4.640 0.000 0.000 0.247 99 D C -1.592 174.467 176.300 -0.401 0.000 1.162 99 D CA -1.619 52.352 54.000 -0.048 0.000 0.879 99 D CB 1.910 42.728 40.800 0.030 0.000 1.163 99 D HN 0.223 nan 8.370 nan 0.000 0.472 100 P HA -0.130 nan 4.420 nan 0.000 0.223 100 P C 0.935 177.939 177.300 -0.495 0.000 1.144 100 P CA 0.752 63.393 63.100 -0.765 0.000 0.783 100 P CB 0.299 31.691 31.700 -0.514 0.000 0.771 101 E N 0.312 120.337 120.200 -0.291 0.000 2.130 101 E HA -0.213 4.137 4.350 0.000 0.000 0.196 101 E C 1.786 178.291 176.600 -0.159 0.000 0.998 101 E CA 1.442 57.753 56.400 -0.148 0.000 0.806 101 E CB -1.005 28.662 29.700 -0.056 0.000 0.738 101 E HN 0.197 nan 8.360 nan 0.000 0.459 102 N N -0.425 118.129 118.700 -0.243 0.000 2.149 102 N HA -0.167 4.573 4.740 0.000 0.000 0.188 102 N C 1.586 177.008 175.510 -0.147 0.000 1.019 102 N CA 1.390 54.327 53.050 -0.190 0.000 0.857 102 N CB -0.335 38.022 38.487 -0.216 0.000 0.997 102 N HN 0.242 nan 8.380 nan 0.000 0.426 103 F N 1.637 121.560 119.950 -0.046 0.000 2.134 103 F HA 0.002 4.530 4.527 0.000 0.000 0.299 103 F C 2.432 178.195 175.800 -0.062 0.000 1.097 103 F CA 0.650 58.608 58.000 -0.069 0.000 1.264 103 F CB -0.706 38.230 39.000 -0.106 0.000 1.001 103 F HN -0.092 nan 8.300 nan 0.000 0.479 104 R N 0.655 121.204 120.500 0.081 0.000 2.081 104 R HA -0.088 4.252 4.340 0.000 0.000 0.235 104 R C 2.315 178.612 176.300 -0.005 0.000 1.131 104 R CA 1.033 57.154 56.100 0.035 0.000 0.960 104 R CB -1.175 29.131 30.300 0.009 0.000 0.856 104 R HN 0.370 nan 8.270 nan 0.000 0.436 105 L N 0.409 121.591 121.223 -0.068 0.000 1.988 105 L HA -0.187 4.153 4.340 0.000 0.000 0.207 105 L C 2.536 179.387 176.870 -0.031 0.000 1.071 105 L CA 0.837 55.581 54.840 -0.159 0.000 0.744 105 L CB -0.681 41.160 42.059 -0.364 0.000 0.893 105 L HN 0.108 nan 8.230 nan 0.000 0.433 106 L N 0.653 121.880 121.223 0.006 0.000 2.013 106 L HA -0.157 4.183 4.340 0.000 0.000 0.212 106 L C 2.348 179.218 176.870 0.001 0.000 1.073 106 L CA 2.278 57.133 54.840 0.026 0.000 0.753 106 L CB -1.150 40.944 42.059 0.058 0.000 0.890 106 L HN 0.192 nan 8.230 nan 0.000 0.432 107 G N -0.972 107.838 108.800 0.016 0.000 2.442 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 107 G C 1.434 176.359 174.900 0.043 0.000 1.141 107 G CA 0.928 46.039 45.100 0.017 0.000 0.763 107 G HN 0.481 nan 8.290 nan 0.000 0.554 108 N N 0.185 118.919 118.700 0.056 0.000 2.216 108 N HA -0.057 4.683 4.740 0.000 0.000 0.183 108 N C 2.352 177.908 175.510 0.076 0.000 1.017 108 N CA 0.844 53.944 53.050 0.083 0.000 0.861 108 N CB -0.482 38.064 38.487 0.098 0.000 0.986 108 N HN 0.184 nan 8.380 nan 0.000 0.428 109 V N 1.626 121.586 119.914 0.077 0.000 2.255 109 V HA -0.200 3.920 4.120 0.000 0.000 0.247 109 V C 2.404 178.493 176.094 -0.008 0.000 1.051 109 V CA 1.117 63.448 62.300 0.051 0.000 1.018 109 V CB -0.608 31.254 31.823 0.065 0.000 0.641 109 V HN 0.185 nan 8.190 nan 0.000 0.445 110 L N 0.192 121.395 121.223 -0.033 0.000 1.978 110 L HA -0.213 4.127 4.340 0.000 0.000 0.218 110 L C 2.403 179.228 176.870 -0.074 0.000 1.075 110 L CA 2.169 56.962 54.840 -0.079 0.000 0.767 110 L CB -0.751 41.216 42.059 -0.153 0.000 0.890 110 L HN 0.154 nan 8.230 nan 0.000 0.434 111 V N -1.305 118.599 119.914 -0.017 0.000 2.392 111 V HA -0.379 3.741 4.120 0.000 0.000 0.249 111 V C 2.631 178.648 176.094 -0.127 0.000 1.059 111 V CA 1.913 64.209 62.300 -0.007 0.000 1.051 111 V CB -0.851 31.073 31.823 0.169 0.000 0.658 111 V HN 0.681 nan 8.190 nan 0.000 0.455 112 C N -1.050 118.220 119.300 -0.050 0.000 2.450 112 C HA -0.040 4.420 4.460 0.000 0.000 0.279 112 C C 2.709 177.655 174.990 -0.073 0.000 1.335 112 C CA 0.594 59.584 59.018 -0.047 0.000 1.749 112 C CB -0.604 27.127 27.740 -0.015 0.000 1.963 112 C HN 0.452 nan 8.230 nan 0.000 0.501 113 V N 0.824 120.692 119.914 -0.075 0.000 2.453 113 V HA -0.171 3.949 4.120 0.000 0.000 0.247 113 V C 2.288 178.366 176.094 -0.027 0.000 1.048 113 V CA 1.649 63.946 62.300 -0.004 0.000 1.049 113 V CB -0.503 31.299 31.823 -0.034 0.000 0.672 113 V HN 0.544 nan 8.190 nan 0.000 0.457 114 L N -0.009 121.065 121.223 -0.248 0.000 2.093 114 L HA -0.122 4.218 4.340 0.000 0.000 0.208 114 L C 2.673 179.258 176.870 -0.475 0.000 1.085 114 L CA 1.524 56.142 54.840 -0.370 0.000 0.755 114 L CB -0.724 40.902 42.059 -0.722 0.000 0.904 114 L HN 0.367 nan 8.230 nan 0.000 0.435 115 A N -1.341 121.107 122.820 -0.620 0.000 1.929 115 A HA -0.229 4.091 4.320 0.000 0.000 0.216 115 A C 2.231 179.806 177.584 -0.016 0.000 1.176 115 A CA 1.225 53.086 52.037 -0.294 0.000 0.628 115 A CB -0.775 18.164 19.000 -0.102 0.000 0.816 115 A HN 0.470 nan 8.150 nan 0.000 0.444 116 H N -1.752 117.250 119.070 -0.113 0.000 2.333 116 H HA -0.143 4.413 4.556 0.000 0.000 0.302 116 H C 2.136 177.352 175.328 -0.186 0.000 1.075 116 H CA 1.881 57.862 56.048 -0.112 0.000 1.348 116 H CB 0.048 29.746 29.762 -0.108 0.000 1.393 116 H HN 0.646 nan 8.280 nan 0.000 0.509 117 H N -0.853 118.052 119.070 -0.275 0.000 2.321 117 H HA -0.096 4.460 4.556 0.000 0.000 0.300 117 H C 1.671 176.612 175.328 -0.645 0.000 1.087 117 H CA 2.144 57.878 56.048 -0.523 0.000 1.319 117 H CB -0.061 29.304 29.762 -0.661 0.000 1.379 117 H HN 0.278 nan 8.280 nan 0.000 0.501 118 F N -0.490 119.449 119.950 -0.019 0.000 2.698 118 F HA 0.176 4.704 4.527 0.000 0.000 0.295 118 F C 1.994 177.816 175.800 0.036 0.000 1.124 118 F CA 0.626 58.637 58.000 0.017 0.000 1.426 118 F CB -0.229 38.816 39.000 0.075 0.000 1.120 118 F HN 0.336 nan 8.300 nan 0.000 0.583 119 G N 1.725 110.601 108.800 0.128 0.000 2.622 119 G HA2 -0.506 3.455 3.960 0.000 0.000 0.307 119 G HA3 -0.506 3.455 3.960 0.000 0.000 0.307 119 G C 1.370 176.382 174.900 0.187 0.000 1.226 119 G CA 0.975 46.136 45.100 0.101 0.000 0.997 119 G HN 0.453 nan 8.290 nan 0.000 0.551 120 K N 0.179 120.661 120.400 0.137 0.000 2.074 120 K HA -0.046 4.274 4.320 0.000 0.000 0.209 120 K C 2.130 178.818 176.600 0.147 0.000 1.048 120 K CA 2.291 58.653 56.287 0.125 0.000 0.926 120 K CB -0.407 32.141 32.500 0.079 0.000 0.713 120 K HN 0.604 nan 8.250 nan 0.000 0.444 121 E N 0.005 120.312 120.200 0.177 0.000 2.187 121 E HA -0.187 4.163 4.350 0.000 0.000 0.199 121 E C 0.037 176.741 176.600 0.173 0.000 1.004 121 E CA 0.745 57.244 56.400 0.165 0.000 0.813 121 E CB -0.172 29.661 29.700 0.222 0.000 0.736 121 E HN 0.341 nan 8.360 nan 0.000 0.468 122 F N 2.666 122.670 119.950 0.089 0.000 2.652 122 F HA 0.011 4.539 4.527 0.001 0.000 0.352 122 F C 0.647 176.485 175.800 0.063 0.000 1.259 122 F CA -0.197 57.839 58.000 0.060 0.000 1.249 122 F CB -0.313 38.750 39.000 0.104 0.000 1.628 122 F HN -0.219 nan 8.300 nan 0.000 0.654 123 T N 2.056 116.521 114.554 -0.148 0.000 2.754 123 T HA 0.271 4.622 4.350 0.000 0.000 0.286 123 T C -1.576 173.008 174.700 -0.194 0.000 0.997 123 T CA -1.525 60.511 62.100 -0.107 0.000 0.982 123 T CB 1.065 69.899 68.868 -0.057 0.000 1.027 123 T HN 0.165 nan 8.240 nan 0.000 0.529 124 P HA -0.019 nan 4.420 nan 0.000 0.215 124 P C -1.513 175.726 177.300 -0.101 0.000 1.157 124 P CA 1.388 64.442 63.100 -0.076 0.000 0.874 124 P CB -1.267 30.420 31.700 -0.022 0.000 0.790 125 P HA -0.058 nan 4.420 nan 0.000 0.221 125 P C 1.545 178.782 177.300 -0.104 0.000 1.150 125 P CA 0.895 63.952 63.100 -0.073 0.000 0.800 125 P CB -0.286 31.383 31.700 -0.051 0.000 0.787 126 V N -0.502 119.301 119.914 -0.185 0.000 2.407 126 V HA -0.210 3.910 4.120 0.000 0.000 0.245 126 V C 2.621 178.554 176.094 -0.268 0.000 1.041 126 V CA 1.521 63.692 62.300 -0.215 0.000 1.040 126 V CB -1.068 30.584 31.823 -0.286 0.000 0.671 126 V HN 0.142 nan 8.190 nan 0.000 0.455 127 Q N 0.293 119.764 119.800 -0.549 0.000 1.985 127 Q HA -0.300 4.041 4.340 0.000 0.000 0.207 127 Q C 2.330 178.334 176.000 0.008 0.000 0.996 127 Q CA 2.583 58.174 55.803 -0.352 0.000 0.851 127 Q CB -0.392 28.231 28.738 -0.192 0.000 0.921 127 Q HN 0.594 nan 8.270 nan 0.000 0.418 128 A N 0.767 123.575 122.820 -0.021 0.000 1.927 128 A HA -0.259 4.061 4.320 0.000 0.000 0.220 128 A C 2.298 179.897 177.584 0.025 0.000 1.185 128 A CA 2.310 54.360 52.037 0.021 0.000 0.639 128 A CB -1.220 17.781 19.000 0.002 0.000 0.820 128 A HN 0.632 nan 8.150 nan 0.000 0.451 129 A N -1.516 121.300 122.820 -0.007 0.000 1.873 129 A HA -0.162 4.158 4.320 0.000 0.000 0.218 129 A C 2.122 179.657 177.584 -0.082 0.000 1.193 129 A CA 1.783 53.781 52.037 -0.064 0.000 0.629 129 A CB -0.915 18.020 19.000 -0.107 0.000 0.826 129 A HN 0.621 nan 8.150 nan 0.000 0.447 130 Y N -0.143 120.184 120.300 0.046 0.000 2.293 130 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 130 Y C 2.871 178.847 175.900 0.126 0.000 1.137 130 Y CA 1.529 59.709 58.100 0.134 0.000 1.202 130 Y CB -0.056 38.585 38.460 0.301 0.000 0.990 130 Y HN 0.303 nan 8.280 nan 0.000 0.537 131 Q N 0.638 120.578 119.800 0.234 0.000 2.050 131 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 131 Q C 2.080 178.137 176.000 0.095 0.000 0.980 131 Q CA 1.502 57.403 55.803 0.163 0.000 0.840 131 Q CB -0.357 28.457 28.738 0.127 0.000 0.898 131 Q HN 0.480 nan 8.270 nan 0.000 0.424 132 K N -0.104 120.324 120.400 0.046 0.000 2.032 132 K HA -0.121 4.199 4.320 0.000 0.000 0.209 132 K C 2.210 178.779 176.600 -0.052 0.000 1.048 132 K CA 1.466 57.742 56.287 -0.017 0.000 0.927 132 K CB -0.182 32.282 32.500 -0.061 0.000 0.712 132 K HN -0.006 nan 8.250 nan 0.000 0.441 133 V N 1.375 121.256 119.914 -0.055 0.000 2.287 133 V HA -0.250 3.870 4.120 0.000 0.000 0.248 133 V C 2.384 178.493 176.094 0.025 0.000 1.053 133 V CA 2.038 64.288 62.300 -0.084 0.000 1.027 133 V CB -0.690 31.020 31.823 -0.190 0.000 0.646 133 V HN 0.279 nan 8.190 nan 0.000 0.447 134 V N -0.663 119.335 119.914 0.140 0.000 2.427 134 V HA -0.120 4.001 4.120 0.000 0.000 0.248 134 V C 2.455 178.592 176.094 0.071 0.000 1.051 134 V CA 1.898 64.297 62.300 0.166 0.000 1.048 134 V CB -1.344 30.587 31.823 0.179 0.000 0.666 134 V HN 0.390 nan 8.190 nan 0.000 0.456 135 A N 1.343 124.188 122.820 0.041 0.000 1.930 135 A HA 0.127 4.447 4.320 0.000 0.000 0.217 135 A C 2.402 179.973 177.584 -0.021 0.000 1.175 135 A CA 1.723 53.771 52.037 0.019 0.000 0.627 135 A CB -1.482 17.531 19.000 0.022 0.000 0.815 135 A HN 0.693 nan 8.150 nan 0.000 0.443 136 G N -0.259 108.508 108.800 -0.055 0.000 2.491 136 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 136 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 136 G C 1.523 176.350 174.900 -0.121 0.000 1.180 136 G CA 1.472 46.511 45.100 -0.101 0.000 0.774 136 G HN 0.329 nan 8.290 nan 0.000 0.562 137 V N 1.329 121.151 119.914 -0.154 0.000 2.427 137 V HA -0.047 4.073 4.120 0.000 0.000 0.248 137 V C 3.267 179.163 176.094 -0.328 0.000 1.051 137 V CA 1.948 64.056 62.300 -0.321 0.000 1.048 137 V CB -0.611 31.044 31.823 -0.279 0.000 0.666 137 V HN 0.508 nan 8.190 nan 0.000 0.456 138 A N 0.341 123.074 122.820 -0.146 0.000 1.897 138 A HA -0.174 4.146 4.320 0.000 0.000 0.215 138 A C 2.049 179.624 177.584 -0.015 0.000 1.181 138 A CA 1.770 53.781 52.037 -0.042 0.000 0.620 138 A CB -0.587 18.464 19.000 0.085 0.000 0.821 138 A HN 0.564 nan 8.150 nan 0.000 0.443 139 N N 0.578 119.265 118.700 -0.023 0.000 2.244 139 N HA -0.068 4.672 4.740 0.000 0.000 0.183 139 N C 1.720 177.238 175.510 0.014 0.000 1.016 139 N CA 1.480 54.535 53.050 0.008 0.000 0.866 139 N CB -0.492 37.995 38.487 -0.001 0.000 0.980 139 N HN 0.471 nan 8.380 nan 0.000 0.430 140 A N 0.177 122.957 122.820 -0.066 0.000 2.067 140 A HA 0.089 4.410 4.320 0.000 0.000 0.217 140 A C 2.175 179.806 177.584 0.078 0.000 1.156 140 A CA 0.562 52.570 52.037 -0.048 0.000 0.683 140 A CB -0.323 18.630 19.000 -0.077 0.000 0.808 140 A HN 0.190 nan 8.150 nan 0.000 0.455 141 L N -1.406 119.726 121.223 -0.151 0.000 2.446 141 L HA 0.084 4.425 4.340 0.000 0.000 0.219 141 L C 2.579 179.534 176.870 0.142 0.000 1.116 141 L CA 0.739 55.408 54.840 -0.285 0.000 0.844 141 L CB 0.012 41.314 42.059 -1.262 0.000 0.970 141 L HN 0.381 nan 8.230 nan 0.000 0.457 142 A N -1.069 121.860 122.820 0.183 0.000 2.147 142 A HA -0.105 4.215 4.320 0.000 0.000 0.211 142 A C 2.135 179.923 177.584 0.339 0.000 1.160 142 A CA 0.382 52.522 52.037 0.172 0.000 0.781 142 A CB -0.574 18.437 19.000 0.018 0.000 0.842 142 A HN 0.541 nan 8.150 nan 0.000 0.475 143 H N 0.350 119.537 119.070 0.194 0.000 2.353 143 H HA -0.016 4.540 4.556 0.000 0.000 0.300 143 H C 0.414 175.871 175.328 0.214 0.000 1.090 143 H CA 1.657 57.803 56.048 0.164 0.000 1.327 143 H CB -0.202 29.620 29.762 0.100 0.000 1.383 143 H HN 0.183 nan 8.280 nan 0.000 0.508 144 K N 0.824 121.109 120.400 -0.192 0.000 2.504 144 K HA 0.030 4.351 4.320 0.000 0.000 0.199 144 K C -0.549 176.093 176.600 0.070 0.000 1.028 144 K CA -0.302 55.892 56.287 -0.156 0.000 1.164 144 K CB -0.531 31.809 32.500 -0.267 0.000 0.877 144 K HN 0.282 nan 8.250 nan 0.000 0.508 145 Y N 1.641 121.977 120.300 0.059 0.000 2.377 145 Y HA 0.025 4.576 4.550 0.000 0.000 0.330 145 Y C 1.050 177.002 175.900 0.087 0.000 1.108 145 Y CA 0.020 58.151 58.100 0.053 0.000 1.308 145 Y CB 0.431 38.930 38.460 0.065 0.000 1.216 145 Y HN 0.296 nan 8.280 nan 0.000 0.518 146 H N 0.000 119.108 119.070 0.063 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.079 56.048 0.051 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496