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 4hhb_1_D 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 0.000 176.069 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 1 V CB 0.000 31.757 31.823 -0.111 0.000 1.184 2 H N 1.233 120.275 119.070 -0.047 0.000 2.787 2 H HA 0.662 5.220 4.556 0.004 0.000 0.275 2 H C -0.712 174.585 175.328 -0.052 0.000 1.183 2 H CA 0.187 56.208 56.048 -0.045 0.000 1.290 2 H CB 0.647 30.390 29.762 -0.032 0.000 1.438 2 H HN 0.498 nan 8.280 nan 0.000 0.487 3 L N 1.941 122.465 121.223 -1.165 0.000 2.805 3 L HA 0.285 4.629 4.340 0.006 0.000 0.242 3 L C 0.878 177.171 176.870 -0.963 0.000 1.180 3 L CA -0.734 53.682 54.840 -0.707 0.000 1.001 3 L CB 1.199 43.024 42.059 -0.390 0.000 1.864 3 L HN 0.502 nan 8.230 nan 0.000 0.551 4 T N -3.196 111.132 114.554 -0.377 0.000 2.867 4 T HA 0.371 4.725 4.350 0.006 0.000 0.282 4 T C -2.332 172.311 174.700 -0.094 0.000 1.000 4 T CA -1.824 60.184 62.100 -0.154 0.000 1.042 4 T CB 1.617 70.463 68.868 -0.035 0.000 0.973 4 T HN 0.194 nan 8.240 nan 0.000 0.465 5 P HA 0.124 nan 4.420 nan 0.000 0.249 5 P C 0.916 178.180 177.300 -0.059 0.000 1.241 5 P CA 0.274 63.335 63.100 -0.065 0.000 0.781 5 P CB 0.235 31.925 31.700 -0.016 0.000 1.088 6 E N -0.386 119.782 120.200 -0.053 0.000 2.276 6 E HA -0.026 4.328 4.350 0.006 0.000 0.193 6 E C 1.533 178.088 176.600 -0.074 0.000 0.983 6 E CA 0.676 57.050 56.400 -0.043 0.000 0.861 6 E CB -0.228 29.453 29.700 -0.032 0.000 0.817 6 E HN 0.401 nan 8.360 nan 0.000 0.485 7 E N 1.377 121.517 120.200 -0.099 0.000 2.076 7 E HA -0.067 4.286 4.350 0.006 0.000 0.190 7 E C 2.020 178.525 176.600 -0.157 0.000 0.979 7 E CA 0.706 57.026 56.400 -0.134 0.000 0.807 7 E CB 0.066 29.655 29.700 -0.184 0.000 0.761 7 E HN 0.030 nan 8.360 nan 0.000 0.454 8 K N 0.723 121.028 120.400 -0.158 0.000 2.211 8 K HA -0.110 4.213 4.320 0.006 0.000 0.203 8 K C 2.231 178.761 176.600 -0.117 0.000 1.050 8 K CA 1.261 57.452 56.287 -0.159 0.000 0.945 8 K CB 0.010 32.426 32.500 -0.140 0.000 0.732 8 K HN 0.019 nan 8.250 nan 0.000 0.451 9 S N -0.206 115.446 115.700 -0.080 0.000 2.414 9 S HA -0.009 4.465 4.470 0.006 0.000 0.227 9 S C 2.020 176.603 174.600 -0.028 0.000 1.022 9 S CA 0.761 58.933 58.200 -0.047 0.000 0.958 9 S CB -0.045 63.135 63.200 -0.034 0.000 0.797 9 S HN 0.354 nan 8.310 nan 0.000 0.493 10 A N 0.900 123.693 122.820 -0.045 0.000 2.014 10 A HA 0.164 4.488 4.320 0.006 0.000 0.218 10 A C 2.281 179.892 177.584 0.045 0.000 1.163 10 A CA 1.280 53.316 52.037 -0.002 0.000 0.652 10 A CB -0.792 18.195 19.000 -0.022 0.000 0.808 10 A HN 0.461 nan 8.150 nan 0.000 0.449 11 V N -0.822 119.053 119.914 -0.066 0.000 2.323 11 V HA -0.177 3.947 4.120 0.006 0.000 0.244 11 V C 2.729 178.886 176.094 0.106 0.000 1.041 11 V CA 2.458 64.666 62.300 -0.152 0.000 1.025 11 V CB -0.854 30.699 31.823 -0.449 0.000 0.656 11 V HN 0.562 nan 8.190 nan 0.000 0.451 12 T N -0.003 114.559 114.554 0.013 0.000 2.821 12 T HA -0.072 4.282 4.350 0.006 0.000 0.267 12 T C 2.022 176.809 174.700 0.144 0.000 1.046 12 T CA 1.324 63.477 62.100 0.089 0.000 1.139 12 T CB -0.300 68.566 68.868 -0.003 0.000 0.871 12 T HN 0.545 nan 8.240 nan 0.000 0.454 13 A N 1.292 124.175 122.820 0.105 0.000 1.873 13 A HA -0.080 4.244 4.320 0.006 0.000 0.218 13 A C 2.205 179.833 177.584 0.073 0.000 1.193 13 A CA 1.579 53.663 52.037 0.078 0.000 0.629 13 A CB -0.899 18.129 19.000 0.047 0.000 0.826 13 A HN 0.458 nan 8.150 nan 0.000 0.447 14 L N -1.836 119.460 121.223 0.122 0.000 2.217 14 L HA -0.027 4.317 4.340 0.006 0.000 0.211 14 L C 2.143 179.057 176.870 0.074 0.000 1.107 14 L CA 1.198 56.037 54.840 -0.002 0.000 0.783 14 L CB -0.219 41.876 42.059 0.060 0.000 0.919 14 L HN 0.710 nan 8.230 nan 0.000 0.442 15 W N -0.139 121.214 121.300 0.089 0.000 2.770 15 W HA 0.054 4.718 4.660 0.006 0.000 0.256 15 W C 1.694 178.259 176.519 0.077 0.000 1.291 15 W CA 0.696 58.117 57.345 0.127 0.000 1.396 15 W CB 0.009 29.586 29.460 0.195 0.000 1.114 15 W HN 0.343 nan 8.180 nan 0.000 0.637 16 G N 0.996 109.897 108.800 0.168 0.000 2.498 16 G HA2 -0.260 3.704 3.960 0.006 0.000 0.219 16 G HA3 -0.260 3.704 3.960 0.006 0.000 0.219 16 G C 1.504 176.401 174.900 -0.005 0.000 1.119 16 G CA 0.534 45.671 45.100 0.062 0.000 0.766 16 G HN 0.241 nan 8.290 nan 0.000 0.552 17 K N -0.343 120.048 120.400 -0.016 0.000 2.314 17 K HA 0.154 4.478 4.320 0.006 0.000 0.198 17 K C 0.363 177.018 176.600 0.092 0.000 1.045 17 K CA -0.159 56.163 56.287 0.059 0.000 0.988 17 K CB 0.556 33.148 32.500 0.152 0.000 0.783 17 K HN 0.123 nan 8.250 nan 0.000 0.484 18 V N 3.341 123.169 119.914 -0.144 0.000 2.508 18 V HA -0.022 4.102 4.120 0.006 0.000 0.281 18 V C 0.451 176.363 176.094 -0.305 0.000 1.041 18 V CA -0.533 61.549 62.300 -0.364 0.000 1.016 18 V CB 0.749 32.100 31.823 -0.787 0.000 0.984 18 V HN 0.280 nan 8.190 nan 0.000 0.478 19 N N 4.466 123.008 118.700 -0.264 0.000 2.394 19 N HA -0.012 4.732 4.740 0.006 0.000 0.288 19 N C 1.192 176.566 175.510 -0.227 0.000 1.272 19 N CA -0.052 52.868 53.050 -0.217 0.000 1.004 19 N CB 1.127 39.519 38.487 -0.159 0.000 1.393 19 N HN 0.534 nan 8.380 nan 0.000 0.488 20 V N 3.311 123.113 119.914 -0.187 0.000 2.231 20 V HA -0.343 3.781 4.120 0.006 0.000 0.250 20 V C 1.699 177.743 176.094 -0.084 0.000 1.058 20 V CA 1.914 64.146 62.300 -0.112 0.000 1.022 20 V CB -0.409 31.457 31.823 0.071 0.000 0.640 20 V HN 0.580 nan 8.190 nan 0.000 0.445 21 D N 0.044 120.408 120.400 -0.061 0.000 2.149 21 D HA -0.272 4.372 4.640 0.006 0.000 0.194 21 D C 2.017 178.274 176.300 -0.071 0.000 1.001 21 D CA 2.019 55.984 54.000 -0.059 0.000 0.849 21 D CB -0.347 40.428 40.800 -0.042 0.000 0.939 21 D HN 0.827 nan 8.370 nan 0.000 0.449 22 E N 1.103 121.240 120.200 -0.104 0.000 2.001 22 E HA -0.153 4.201 4.350 0.006 0.000 0.193 22 E C 2.190 178.703 176.600 -0.144 0.000 0.994 22 E CA 1.252 57.582 56.400 -0.117 0.000 0.815 22 E CB -0.381 29.239 29.700 -0.134 0.000 0.770 22 E HN 0.010 nan 8.360 nan 0.000 0.453 23 V N 1.324 121.109 119.914 -0.216 0.000 2.278 23 V HA -0.283 3.841 4.120 0.006 0.000 0.251 23 V C 2.482 178.494 176.094 -0.136 0.000 1.062 23 V CA 2.192 64.351 62.300 -0.234 0.000 1.038 23 V CB -1.285 30.340 31.823 -0.330 0.000 0.646 23 V HN 0.631 nan 8.190 nan 0.000 0.447 24 G N -0.177 108.565 108.800 -0.097 0.000 2.459 24 G HA2 -0.198 3.766 3.960 0.006 0.000 0.217 24 G HA3 -0.198 3.766 3.960 0.006 0.000 0.217 24 G C 1.642 176.513 174.900 -0.049 0.000 1.183 24 G CA 1.018 46.088 45.100 -0.049 0.000 0.776 24 G HN 0.607 nan 8.290 nan 0.000 0.552 25 G N 0.073 108.844 108.800 -0.049 0.000 2.440 25 G HA2 -0.152 3.811 3.960 0.006 0.000 0.218 25 G HA3 -0.152 3.811 3.960 0.006 0.000 0.218 25 G C 1.650 176.521 174.900 -0.047 0.000 1.154 25 G CA 1.118 46.194 45.100 -0.040 0.000 0.767 25 G HN 0.437 nan 8.290 nan 0.000 0.552 26 E N 0.488 120.651 120.200 -0.062 0.000 2.047 26 E HA -0.073 4.281 4.350 0.006 0.000 0.191 26 E C 3.019 179.584 176.600 -0.058 0.000 0.987 26 E CA 0.886 57.251 56.400 -0.059 0.000 0.799 26 E CB -0.228 29.436 29.700 -0.061 0.000 0.752 26 E HN 0.328 nan 8.360 nan 0.000 0.449 27 A N 1.387 124.169 122.820 -0.064 0.000 1.865 27 A HA -0.214 4.110 4.320 0.006 0.000 0.217 27 A C 2.202 179.766 177.584 -0.034 0.000 1.191 27 A CA 1.422 53.426 52.037 -0.055 0.000 0.623 27 A CB -0.761 18.197 19.000 -0.069 0.000 0.826 27 A HN 0.253 nan 8.150 nan 0.000 0.444 28 L N 0.005 121.210 121.223 -0.030 0.000 1.994 28 L HA -0.033 4.311 4.340 0.006 0.000 0.208 28 L C 2.537 179.380 176.870 -0.046 0.000 1.071 28 L CA 2.465 57.291 54.840 -0.023 0.000 0.745 28 L CB -1.330 40.721 42.059 -0.013 0.000 0.892 28 L HN 0.352 nan 8.230 nan 0.000 0.431 29 G N -0.718 108.052 108.800 -0.050 0.000 2.574 29 G HA2 -0.356 3.608 3.960 0.006 0.000 0.220 29 G HA3 -0.356 3.608 3.960 0.006 0.000 0.220 29 G C 1.791 176.654 174.900 -0.062 0.000 1.173 29 G CA 1.149 46.217 45.100 -0.054 0.000 0.772 29 G HN 0.420 nan 8.290 nan 0.000 0.585 30 R N -0.548 119.915 120.500 -0.063 0.000 2.115 30 R HA 0.043 4.387 4.340 0.006 0.000 0.230 30 R C 2.519 178.775 176.300 -0.075 0.000 1.111 30 R CA 0.835 56.886 56.100 -0.082 0.000 0.976 30 R CB -0.510 29.738 30.300 -0.087 0.000 0.870 30 R HN 0.373 nan 8.270 nan 0.000 0.445 31 L N 1.353 122.561 121.223 -0.025 0.000 1.976 31 L HA -0.265 4.078 4.340 0.006 0.000 0.223 31 L C 1.973 178.828 176.870 -0.026 0.000 1.081 31 L CA 1.890 56.749 54.840 0.032 0.000 0.784 31 L CB -0.492 41.606 42.059 0.065 0.000 0.896 31 L HN 0.161 nan 8.230 nan 0.000 0.438 32 L N -1.805 119.392 121.223 -0.043 0.000 2.191 32 L HA -0.212 4.132 4.340 0.006 0.000 0.212 32 L C 2.274 179.092 176.870 -0.086 0.000 1.103 32 L CA 0.798 55.608 54.840 -0.052 0.000 0.769 32 L CB -0.553 41.477 42.059 -0.047 0.000 0.908 32 L HN 0.213 nan 8.230 nan 0.000 0.438 33 V N -0.973 118.874 119.914 -0.112 0.000 2.239 33 V HA -0.201 3.922 4.120 0.006 0.000 0.242 33 V C 2.324 178.292 176.094 -0.209 0.000 1.038 33 V CA 1.449 63.671 62.300 -0.130 0.000 1.002 33 V CB -0.064 31.690 31.823 -0.114 0.000 0.641 33 V HN 0.133 nan 8.190 nan 0.000 0.449 34 V N -1.388 118.336 119.914 -0.317 0.000 2.343 34 V HA -0.169 3.955 4.120 0.006 0.000 0.247 34 V C 0.795 176.441 176.094 -0.746 0.000 1.051 34 V CA 1.491 63.458 62.300 -0.555 0.000 1.036 34 V CB -0.582 30.825 31.823 -0.694 0.000 0.654 34 V HN 0.604 nan 8.190 nan 0.000 0.451 35 Y N 0.391 120.445 120.300 -0.411 0.000 2.863 35 Y HA 0.395 4.957 4.550 0.019 0.000 0.348 35 Y C -1.777 173.602 175.900 -0.868 0.000 1.028 35 Y CA -3.097 54.397 58.100 -1.011 0.000 1.213 35 Y CB 0.508 38.348 38.460 -1.034 0.000 1.120 35 Y HN 0.170 nan 8.280 nan 0.000 0.598 36 P HA -0.116 nan 4.420 nan 0.000 0.230 36 P C 0.856 178.164 177.300 0.014 0.000 1.158 36 P CA 0.960 63.999 63.100 -0.102 0.000 0.769 36 P CB -0.092 31.610 31.700 0.002 0.000 0.807 37 W N 0.609 121.964 121.300 0.091 0.000 2.699 37 W HA 0.000 4.657 4.660 -0.006 0.000 0.249 37 W C 1.587 178.135 176.519 0.048 0.000 1.280 37 W CA 1.162 58.536 57.345 0.047 0.000 1.345 37 W CB -2.251 27.228 29.460 0.033 0.000 1.128 37 W HN -0.100 nan 8.180 nan 0.000 0.642 38 T N -1.427 113.089 114.554 -0.063 0.000 2.881 38 T HA -0.256 4.098 4.350 0.006 0.000 0.270 38 T C 1.525 176.388 174.700 0.272 0.000 1.068 38 T CA 1.606 63.785 62.100 0.132 0.000 1.131 38 T CB -0.664 68.252 68.868 0.081 0.000 0.871 38 T HN 0.455 nan 8.240 nan 0.000 0.479 39 Q N 0.993 120.895 119.800 0.168 0.000 2.541 39 Q HA -0.021 4.322 4.340 0.006 0.000 0.215 39 Q C 2.444 178.490 176.000 0.077 0.000 0.977 39 Q CA 0.489 56.434 55.803 0.235 0.000 0.934 39 Q CB -0.273 28.530 28.738 0.108 0.000 0.988 39 Q HN 0.771 nan 8.270 nan 0.000 0.521 40 R N -0.312 120.106 120.500 -0.138 0.000 2.127 40 R HA -0.142 4.202 4.340 0.006 0.000 0.238 40 R C 0.955 176.921 176.300 -0.558 0.000 1.134 40 R CA 1.498 57.381 56.100 -0.361 0.000 0.975 40 R CB -0.394 29.545 30.300 -0.601 0.000 0.865 40 R HN 0.187 nan 8.270 nan 0.000 0.447 41 F N -0.676 119.074 119.950 -0.333 0.000 2.776 41 F HA 0.267 4.795 4.527 0.001 0.000 0.300 41 F C 0.620 175.832 175.800 -0.979 0.000 1.116 41 F CA 0.061 57.613 58.000 -0.746 0.000 1.375 41 F CB 0.386 38.720 39.000 -1.110 0.000 1.109 41 F HN -0.116 nan 8.300 nan 0.000 0.585 42 F N 0.082 119.912 119.950 -0.199 0.000 2.805 42 F HA 0.195 4.724 4.527 0.003 0.000 0.317 42 F C 1.344 176.974 175.800 -0.284 0.000 1.146 42 F CA -0.371 57.329 58.000 -0.500 0.000 1.265 42 F CB 0.083 38.651 39.000 -0.720 0.000 0.992 42 F HN -0.109 nan 8.300 nan 0.000 0.511 43 E N -0.418 119.756 120.200 -0.044 0.000 2.409 43 E HA -0.140 4.214 4.350 0.006 0.000 0.198 43 E C 1.980 178.652 176.600 0.120 0.000 1.024 43 E CA 1.131 57.554 56.400 0.039 0.000 0.861 43 E CB -0.363 29.345 29.700 0.013 0.000 0.788 43 E HN 0.440 nan 8.360 nan 0.000 0.521 44 S N -0.140 115.652 115.700 0.152 0.000 2.515 44 S HA 0.015 4.488 4.470 0.006 0.000 0.231 44 S C 1.698 176.508 174.600 0.351 0.000 0.987 44 S CA 0.095 58.426 58.200 0.219 0.000 0.936 44 S CB -0.591 62.745 63.200 0.226 0.000 0.766 44 S HN 0.246 nan 8.310 nan 0.000 0.528 45 F N 1.940 121.953 119.950 0.106 0.000 2.743 45 F HA 0.345 4.878 4.527 0.009 0.000 0.297 45 F C 1.937 177.765 175.800 0.048 0.000 1.131 45 F CA 0.074 58.124 58.000 0.084 0.000 1.426 45 F CB 0.390 39.453 39.000 0.105 0.000 1.116 45 F HN 0.579 nan 8.300 nan 0.000 0.583 46 G N 0.370 109.310 108.800 0.233 0.000 2.541 46 G HA2 -0.201 3.763 3.960 0.006 0.000 0.208 46 G HA3 -0.201 3.763 3.960 0.006 0.000 0.208 46 G C -1.538 173.418 174.900 0.093 0.000 1.191 46 G CA -0.235 44.943 45.100 0.131 0.000 1.217 46 G HN 0.141 nan 8.290 nan 0.000 0.566 47 D N 0.452 120.892 120.400 0.067 0.000 2.248 47 D HA 0.656 5.300 4.640 0.006 0.000 0.246 47 D C 0.846 177.179 176.300 0.056 0.000 1.027 47 D CA -0.699 53.332 54.000 0.052 0.000 0.853 47 D CB 1.448 42.268 40.800 0.033 0.000 1.243 47 D HN 0.385 nan 8.370 nan 0.000 0.462 48 L N 2.216 123.473 121.223 0.056 0.000 2.959 48 L HA 0.090 4.434 4.340 0.006 0.000 0.259 48 L C 1.367 178.253 176.870 0.026 0.000 1.185 48 L CA 0.043 54.913 54.840 0.049 0.000 0.998 48 L CB 0.299 42.396 42.059 0.064 0.000 1.337 48 L HN 0.399 nan 8.230 nan 0.000 0.555 49 S N -2.026 113.688 115.700 0.024 0.000 2.535 49 S HA 0.130 4.604 4.470 0.006 0.000 0.214 49 S C 0.790 175.395 174.600 0.008 0.000 0.980 49 S CA 0.272 58.483 58.200 0.019 0.000 0.907 49 S CB 0.016 63.226 63.200 0.018 0.000 0.790 49 S HN 0.447 nan 8.310 nan 0.000 0.510 50 T N -3.168 111.389 114.554 0.005 0.000 2.653 50 T HA 0.445 4.799 4.350 0.006 0.000 0.306 50 T C -2.801 171.891 174.700 -0.013 0.000 1.426 50 T CA -0.981 61.116 62.100 -0.005 0.000 1.008 50 T CB 0.403 69.268 68.868 -0.005 0.000 1.692 50 T HN -0.256 nan 8.240 nan 0.000 0.483 51 P HA -0.073 nan 4.420 nan 0.000 0.216 51 P C 0.760 178.045 177.300 -0.026 0.000 1.157 51 P CA 1.455 64.537 63.100 -0.030 0.000 0.880 51 P CB -0.112 31.565 31.700 -0.038 0.000 0.791 52 D N -1.406 118.983 120.400 -0.019 0.000 2.137 52 D HA -0.025 4.619 4.640 0.006 0.000 0.202 52 D C 2.042 178.335 176.300 -0.012 0.000 0.970 52 D CA 1.249 55.239 54.000 -0.017 0.000 0.837 52 D CB -0.896 39.896 40.800 -0.014 0.000 0.981 52 D HN -0.013 nan 8.370 nan 0.000 0.475 53 A N 0.806 123.621 122.820 -0.008 0.000 1.869 53 A HA -0.223 4.101 4.320 0.006 0.000 0.218 53 A C 2.513 180.098 177.584 0.002 0.000 1.203 53 A CA 1.991 54.027 52.037 -0.001 0.000 0.638 53 A CB -1.042 17.961 19.000 0.006 0.000 0.831 53 A HN 0.148 nan 8.150 nan 0.000 0.450 54 V N -0.291 119.623 119.914 -0.001 0.000 2.332 54 V HA -0.294 3.830 4.120 0.006 0.000 0.248 54 V C 2.575 178.662 176.094 -0.012 0.000 1.055 54 V CA 2.112 64.410 62.300 -0.002 0.000 1.038 54 V CB -0.660 31.155 31.823 -0.014 0.000 0.651 54 V HN 0.530 nan 8.190 nan 0.000 0.450 55 M N -0.009 119.579 119.600 -0.021 0.000 2.506 55 M HA 0.135 4.619 4.480 0.006 0.000 0.260 55 M C 1.973 178.260 176.300 -0.022 0.000 1.104 55 M CA 1.350 56.635 55.300 -0.025 0.000 1.112 55 M CB -1.023 31.560 32.600 -0.028 0.000 1.401 55 M HN 0.421 nan 8.290 nan 0.000 0.473 56 G N 0.023 108.812 108.800 -0.017 0.000 3.126 56 G HA2 -0.050 3.914 3.960 0.006 0.000 0.224 56 G HA3 -0.050 3.914 3.960 0.006 0.000 0.224 56 G C 0.561 175.449 174.900 -0.021 0.000 1.142 56 G CA -0.288 44.800 45.100 -0.019 0.000 0.759 56 G HN 0.371 nan 8.290 nan 0.000 0.550 57 N N 1.727 120.417 118.700 -0.017 0.000 2.411 57 N HA 0.034 4.778 4.740 0.006 0.000 0.265 57 N C -1.273 174.209 175.510 -0.046 0.000 1.266 57 N CA -0.729 52.308 53.050 -0.021 0.000 0.889 57 N CB 1.527 40.017 38.487 0.005 0.000 1.069 57 N HN 0.173 nan 8.380 nan 0.000 0.476 58 P HA -0.034 nan 4.420 nan 0.000 0.224 58 P C 0.521 177.732 177.300 -0.148 0.000 1.157 58 P CA 0.519 63.572 63.100 -0.077 0.000 0.799 58 P CB 0.432 32.091 31.700 -0.069 0.000 0.809 59 K N 0.182 120.437 120.400 -0.242 0.000 2.148 59 K HA -0.071 4.253 4.320 0.006 0.000 0.204 59 K C 2.010 178.339 176.600 -0.451 0.000 1.050 59 K CA 0.973 56.965 56.287 -0.492 0.000 0.942 59 K CB -0.718 31.235 32.500 -0.911 0.000 0.724 59 K HN 0.018 nan 8.250 nan 0.000 0.446 60 V N 1.956 121.768 119.914 -0.169 0.000 2.220 60 V HA -0.328 3.796 4.120 0.006 0.000 0.246 60 V C 1.955 178.061 176.094 0.019 0.000 1.049 60 V CA 1.872 64.189 62.300 0.030 0.000 1.003 60 V CB -0.549 31.299 31.823 0.042 0.000 0.634 60 V HN 0.288 nan 8.190 nan 0.000 0.444 61 K N 0.761 121.146 120.400 -0.026 0.000 2.089 61 K HA -0.246 4.078 4.320 0.006 0.000 0.210 61 K C 2.285 178.879 176.600 -0.011 0.000 1.048 61 K CA 1.812 58.085 56.287 -0.023 0.000 0.926 61 K CB -0.615 31.865 32.500 -0.034 0.000 0.714 61 K HN 0.503 nan 8.250 nan 0.000 0.448 62 A N 0.913 123.721 122.820 -0.021 0.000 1.902 62 A HA -0.223 4.100 4.320 0.006 0.000 0.217 62 A C 2.037 179.663 177.584 0.070 0.000 1.181 62 A CA 1.901 53.943 52.037 0.007 0.000 0.623 62 A CB -0.665 18.317 19.000 -0.029 0.000 0.818 62 A HN 0.376 nan 8.150 nan 0.000 0.443 63 H N -0.576 118.513 119.070 0.032 0.000 2.403 63 H HA 0.101 4.660 4.556 0.005 0.000 0.298 63 H C 2.159 177.558 175.328 0.118 0.000 1.059 63 H CA 1.241 57.374 56.048 0.142 0.000 1.363 63 H CB -0.574 29.353 29.762 0.275 0.000 1.410 63 H HN 0.337 nan 8.280 nan 0.000 0.528 64 G N 0.564 109.383 108.800 0.032 0.000 2.475 64 G HA2 -0.339 3.625 3.960 0.006 0.000 0.220 64 G HA3 -0.339 3.625 3.960 0.006 0.000 0.220 64 G C 1.698 176.584 174.900 -0.024 0.000 1.125 64 G CA 0.941 46.028 45.100 -0.021 0.000 0.755 64 G HN 0.447 nan 8.290 nan 0.000 0.565 65 K N 0.537 120.933 120.400 -0.006 0.000 2.155 65 K HA -0.005 4.319 4.320 0.006 0.000 0.203 65 K C 2.344 178.965 176.600 0.035 0.000 1.052 65 K CA 1.213 57.510 56.287 0.017 0.000 0.948 65 K CB -0.138 32.371 32.500 0.015 0.000 0.728 65 K HN 0.293 nan 8.250 nan 0.000 0.448 66 K N 0.446 120.851 120.400 0.009 0.000 1.978 66 K HA -0.129 4.195 4.320 0.006 0.000 0.214 66 K C 1.783 178.409 176.600 0.043 0.000 1.049 66 K CA 1.891 58.197 56.287 0.032 0.000 0.939 66 K CB -0.183 32.342 32.500 0.043 0.000 0.721 66 K HN -0.029 nan 8.250 nan 0.000 0.441 67 V N 1.011 120.893 119.914 -0.054 0.000 2.626 67 V HA -0.159 3.965 4.120 0.006 0.000 0.252 67 V C 2.120 178.301 176.094 0.146 0.000 1.067 67 V CA 0.992 63.321 62.300 0.049 0.000 1.081 67 V CB -0.312 31.465 31.823 -0.078 0.000 0.686 67 V HN 0.347 nan 8.190 nan 0.000 0.468 68 L N 0.974 122.282 121.223 0.142 0.000 2.313 68 L HA 0.136 4.480 4.340 0.006 0.000 0.214 68 L C 2.448 179.560 176.870 0.403 0.000 1.119 68 L CA 1.803 56.802 54.840 0.266 0.000 0.809 68 L CB -1.649 40.546 42.059 0.228 0.000 0.933 68 L HN 0.339 nan 8.230 nan 0.000 0.449 69 G N -0.561 108.389 108.800 0.250 0.000 2.469 69 G HA2 -0.296 3.668 3.960 0.006 0.000 0.219 69 G HA3 -0.296 3.668 3.960 0.006 0.000 0.219 69 G C 1.654 176.698 174.900 0.239 0.000 1.150 69 G CA 0.939 46.183 45.100 0.239 0.000 0.763 69 G HN 0.490 nan 8.290 nan 0.000 0.561 70 A N 0.116 123.079 122.820 0.238 0.000 1.929 70 A HA 0.164 4.488 4.320 0.006 0.000 0.216 70 A C 2.154 179.941 177.584 0.339 0.000 1.176 70 A CA 1.354 53.539 52.037 0.248 0.000 0.628 70 A CB -0.486 18.672 19.000 0.264 0.000 0.816 70 A HN 0.423 nan 8.150 nan 0.000 0.444 71 F N 1.962 122.053 119.950 0.235 0.000 2.161 71 F HA -0.231 4.298 4.527 0.004 0.000 0.300 71 F C 2.477 178.326 175.800 0.081 0.000 1.089 71 F CA 1.746 59.852 58.000 0.177 0.000 1.282 71 F CB -0.195 38.860 39.000 0.092 0.000 1.010 71 F HN 0.285 nan 8.300 nan 0.000 0.485 72 S N 0.877 116.764 115.700 0.310 0.000 2.427 72 S HA -0.366 4.108 4.470 0.006 0.000 0.231 72 S C 1.598 176.195 174.600 -0.005 0.000 1.045 72 S CA 1.675 60.031 58.200 0.258 0.000 1.154 72 S CB -1.197 62.387 63.200 0.641 0.000 1.093 72 S HN 0.519 nan 8.310 nan 0.000 0.422 73 D N 1.574 122.016 120.400 0.071 0.000 2.585 73 D HA -0.207 4.436 4.640 0.006 0.000 0.190 73 D C 1.878 178.168 176.300 -0.016 0.000 1.057 73 D CA 1.809 55.813 54.000 0.006 0.000 0.900 73 D CB -0.839 39.951 40.800 -0.016 0.000 0.900 73 D HN 0.624 nan 8.370 nan 0.000 0.463 74 G N -0.240 108.506 108.800 -0.091 0.000 2.777 74 G HA2 -0.020 3.944 3.960 0.006 0.000 0.211 74 G HA3 -0.020 3.944 3.960 0.006 0.000 0.211 74 G C 1.589 176.376 174.900 -0.189 0.000 1.149 74 G CA -0.183 44.858 45.100 -0.097 0.000 0.785 74 G HN 0.096 nan 8.290 nan 0.000 0.536 75 L N 1.627 122.625 121.223 -0.374 0.000 2.079 75 L HA 0.021 4.365 4.340 0.006 0.000 0.210 75 L C 2.992 179.677 176.870 -0.309 0.000 1.081 75 L CA 1.349 55.952 54.840 -0.395 0.000 0.752 75 L CB -1.277 40.402 42.059 -0.633 0.000 0.896 75 L HN 0.295 nan 8.230 nan 0.000 0.433 76 A N -1.676 120.964 122.820 -0.301 0.000 2.277 76 A HA -0.107 4.217 4.320 0.006 0.000 0.208 76 A C -0.077 177.002 177.584 -0.842 0.000 1.202 76 A CA 0.756 52.429 52.037 -0.606 0.000 0.762 76 A CB -0.983 17.776 19.000 -0.402 0.000 0.770 76 A HN 0.660 nan 8.150 nan 0.000 0.487 77 H N -2.688 116.279 119.070 -0.172 0.000 3.410 77 H HA 0.186 4.745 4.556 0.006 0.000 0.245 77 H C 0.696 175.936 175.328 -0.148 0.000 1.269 77 H CA -0.584 55.372 56.048 -0.154 0.000 1.402 77 H CB -0.765 28.890 29.762 -0.179 0.000 2.429 77 H HN 0.128 nan 8.280 nan 0.000 0.604 78 L N -0.167 120.977 121.223 -0.131 0.000 2.095 78 L HA -0.319 4.025 4.340 0.006 0.000 0.229 78 L C 0.742 177.560 176.870 -0.086 0.000 1.097 78 L CA 2.094 56.861 54.840 -0.120 0.000 0.813 78 L CB 0.008 41.953 42.059 -0.190 0.000 0.907 78 L HN 0.520 nan 8.230 nan 0.000 0.445 79 D N -1.307 119.056 120.400 -0.062 0.000 2.501 79 D HA 0.125 4.769 4.640 0.006 0.000 0.226 79 D C -0.207 176.087 176.300 -0.009 0.000 1.198 79 D CA 0.089 54.068 54.000 -0.035 0.000 0.830 79 D CB 0.038 40.824 40.800 -0.025 0.000 1.014 79 D HN 0.410 nan 8.370 nan 0.000 0.496 80 N N -0.034 118.663 118.700 -0.005 0.000 3.151 80 N HA 0.051 4.795 4.740 0.006 0.000 0.219 80 N C -0.275 175.221 175.510 -0.023 0.000 1.434 80 N CA -0.197 52.843 53.050 -0.017 0.000 0.767 80 N CB 0.045 38.521 38.487 -0.019 0.000 1.564 80 N HN -0.132 nan 8.380 nan 0.000 0.612 81 L N 1.317 122.542 121.223 0.004 0.000 2.072 81 L HA 0.096 4.440 4.340 0.006 0.000 0.205 81 L C 2.193 179.130 176.870 0.111 0.000 1.079 81 L CA 0.812 55.708 54.840 0.094 0.000 0.752 81 L CB -0.165 41.946 42.059 0.087 0.000 0.906 81 L HN 0.517 nan 8.230 nan 0.000 0.436 82 K N -0.183 120.208 120.400 -0.014 0.000 2.074 82 K HA -0.170 4.154 4.320 0.006 0.000 0.209 82 K C 1.863 178.449 176.600 -0.023 0.000 1.048 82 K CA 1.511 57.762 56.287 -0.059 0.000 0.926 82 K CB -0.368 31.958 32.500 -0.291 0.000 0.713 82 K HN 0.407 nan 8.250 nan 0.000 0.444 83 G N -0.391 108.368 108.800 -0.068 0.000 2.777 83 G HA2 -0.089 3.875 3.960 0.006 0.000 0.211 83 G HA3 -0.089 3.875 3.960 0.006 0.000 0.211 83 G C 1.263 176.072 174.900 -0.151 0.000 1.149 83 G CA 0.324 45.375 45.100 -0.081 0.000 0.785 83 G HN 0.168 nan 8.290 nan 0.000 0.536 84 T N 0.671 115.074 114.554 -0.253 0.000 2.668 84 T HA -0.035 4.319 4.350 0.006 0.000 0.262 84 T C 1.745 176.183 174.700 -0.437 0.000 1.045 84 T CA 0.670 62.481 62.100 -0.482 0.000 1.152 84 T CB -0.309 68.131 68.868 -0.714 0.000 0.864 84 T HN 0.253 nan 8.240 nan 0.000 0.419 85 F N 0.965 120.853 119.950 -0.103 0.000 2.811 85 F HA 0.325 4.859 4.527 0.013 0.000 0.301 85 F C 2.282 178.064 175.800 -0.030 0.000 1.151 85 F CA -0.251 57.701 58.000 -0.081 0.000 1.412 85 F CB -0.140 38.794 39.000 -0.109 0.000 1.113 85 F HN 0.124 nan 8.300 nan 0.000 0.579 86 A N -0.180 122.704 122.820 0.107 0.000 1.933 86 A HA -0.172 4.151 4.320 0.006 0.000 0.218 86 A C 2.240 179.878 177.584 0.090 0.000 1.175 86 A CA 2.289 54.398 52.037 0.121 0.000 0.628 86 A CB -1.042 17.994 19.000 0.060 0.000 0.814 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 T N 0.395 114.980 114.554 0.052 0.000 2.737 87 T HA -0.073 4.281 4.350 0.006 0.000 0.265 87 T C 1.798 176.561 174.700 0.105 0.000 1.038 87 T CA 1.460 63.591 62.100 0.051 0.000 1.144 87 T CB -0.376 68.501 68.868 0.015 0.000 0.866 87 T HN 0.357 nan 8.240 nan 0.000 0.434 88 L N 0.970 122.287 121.223 0.157 0.000 2.131 88 L HA -0.102 4.242 4.340 0.006 0.000 0.210 88 L C 2.841 179.917 176.870 0.344 0.000 1.092 88 L CA 0.715 55.716 54.840 0.268 0.000 0.759 88 L CB -0.573 41.686 42.059 0.333 0.000 0.903 88 L HN 0.279 nan 8.230 nan 0.000 0.435 89 S N 0.061 115.893 115.700 0.220 0.000 2.377 89 S HA -0.330 4.144 4.470 0.006 0.000 0.224 89 S C 1.967 176.654 174.600 0.145 0.000 1.042 89 S CA 2.122 60.450 58.200 0.213 0.000 1.086 89 S CB -0.212 63.123 63.200 0.224 0.000 0.995 89 S HN 0.482 nan 8.310 nan 0.000 0.428 90 E N -0.204 120.036 120.200 0.066 0.000 2.114 90 E HA -0.232 4.122 4.350 0.006 0.000 0.199 90 E C 2.104 178.683 176.600 -0.034 0.000 1.008 90 E CA 1.607 57.996 56.400 -0.018 0.000 0.810 90 E CB -0.317 29.375 29.700 -0.012 0.000 0.739 90 E HN 0.486 nan 8.360 nan 0.000 0.456 91 L N 0.073 121.317 121.223 0.036 0.000 2.046 91 L HA -0.171 4.173 4.340 0.006 0.000 0.208 91 L C 1.865 178.674 176.870 -0.102 0.000 1.077 91 L CA 2.086 56.913 54.840 -0.023 0.000 0.747 91 L CB -0.418 41.648 42.059 0.012 0.000 0.896 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 H N -2.549 116.532 119.070 0.018 0.000 2.551 92 H HA -0.024 4.537 4.556 0.007 0.000 0.266 92 H C 2.136 177.417 175.328 -0.077 0.000 0.977 92 H CA 1.000 57.102 56.048 0.090 0.000 1.163 92 H CB 0.027 30.012 29.762 0.371 0.000 1.381 92 H HN 0.543 nan 8.280 nan 0.000 0.581 93 C N -0.064 119.044 119.300 -0.320 0.000 2.587 93 C HA -0.087 4.377 4.460 0.006 0.000 0.282 93 C C 2.270 177.111 174.990 -0.249 0.000 1.277 93 C CA 1.171 59.832 59.018 -0.594 0.000 1.702 93 C CB -0.332 26.725 27.740 -1.138 0.000 2.113 93 C HN 0.534 nan 8.230 nan 0.000 0.490 94 D N 0.137 120.419 120.400 -0.195 0.000 2.194 94 D HA -0.025 4.619 4.640 0.006 0.000 0.204 94 D C 2.358 178.484 176.300 -0.291 0.000 0.964 94 D CA 0.981 54.923 54.000 -0.097 0.000 0.846 94 D CB -0.153 40.648 40.800 0.001 0.000 0.962 94 D HN 0.522 nan 8.370 nan 0.000 0.490 95 K N 0.002 120.205 120.400 -0.327 0.000 2.141 95 K HA 0.171 4.495 4.320 0.006 0.000 0.202 95 K C 2.227 178.518 176.600 -0.515 0.000 1.045 95 K CA 0.336 56.423 56.287 -0.333 0.000 0.971 95 K CB -0.190 32.208 32.500 -0.170 0.000 0.795 95 K HN 0.200 nan 8.250 nan 0.000 0.459 96 L N -0.072 120.889 121.223 -0.438 0.000 2.298 96 L HA 0.089 4.433 4.340 0.006 0.000 0.209 96 L C -0.065 176.689 176.870 -0.194 0.000 1.084 96 L CA 0.271 54.935 54.840 -0.293 0.000 0.816 96 L CB -0.420 41.482 42.059 -0.262 0.000 0.967 96 L HN 0.322 nan 8.230 nan 0.000 0.460 97 H N -1.495 117.601 119.070 0.043 0.000 2.973 97 H HA -0.084 4.475 4.556 0.005 0.000 0.285 97 H C -0.382 175.053 175.328 0.179 0.000 1.277 97 H CA 0.055 56.167 56.048 0.106 0.000 1.137 97 H CB -2.195 27.630 29.762 0.104 0.000 1.326 97 H HN 0.051 nan 8.280 nan 0.000 0.398 98 V N 1.674 121.665 119.914 0.129 0.000 2.406 98 V HA 0.055 4.179 4.120 0.006 0.000 0.272 98 V C 1.054 177.128 176.094 -0.034 0.000 1.043 98 V CA -0.462 61.739 62.300 -0.165 0.000 0.915 98 V CB 1.688 33.325 31.823 -0.311 0.000 0.988 98 V HN 0.261 nan 8.190 nan 0.000 0.466 99 D N 8.702 129.093 120.400 -0.015 0.000 2.487 99 D HA 0.030 4.674 4.640 0.006 0.000 0.243 99 D C -0.979 175.031 176.300 -0.484 0.000 1.154 99 D CA -1.565 52.363 54.000 -0.120 0.000 0.876 99 D CB 1.634 42.439 40.800 0.008 0.000 1.161 99 D HN 0.280 nan 8.370 nan 0.000 0.478 100 P HA -0.229 nan 4.420 nan 0.000 0.217 100 P C 1.043 178.044 177.300 -0.499 0.000 1.148 100 P CA 1.166 63.788 63.100 -0.795 0.000 0.834 100 P CB 0.305 31.644 31.700 -0.602 0.000 0.783 101 E N 0.231 120.256 120.200 -0.292 0.000 2.267 101 E HA -0.174 4.180 4.350 0.006 0.000 0.197 101 E C 1.850 178.355 176.600 -0.158 0.000 0.998 101 E CA 1.128 57.432 56.400 -0.160 0.000 0.830 101 E CB -0.982 28.671 29.700 -0.079 0.000 0.751 101 E HN 0.181 nan 8.360 nan 0.000 0.491 102 N N -0.555 117.979 118.700 -0.277 0.000 2.331 102 N HA -0.102 4.642 4.740 0.006 0.000 0.180 102 N C 1.177 176.598 175.510 -0.148 0.000 1.019 102 N CA 0.827 53.756 53.050 -0.201 0.000 0.881 102 N CB -0.176 38.143 38.487 -0.281 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.435 103 F N 1.805 121.715 119.950 -0.067 0.000 2.102 103 F HA -0.057 4.475 4.527 0.007 0.000 0.298 103 F C 2.478 178.242 175.800 -0.060 0.000 1.105 103 F CA 0.851 58.800 58.000 -0.085 0.000 1.239 103 F CB -0.727 38.198 39.000 -0.126 0.000 0.991 103 F HN -0.058 nan 8.300 nan 0.000 0.474 104 R N 0.254 120.819 120.500 0.109 0.000 2.066 104 R HA -0.095 4.249 4.340 0.006 0.000 0.232 104 R C 2.296 178.601 176.300 0.009 0.000 1.131 104 R CA 1.338 57.468 56.100 0.049 0.000 0.955 104 R CB -0.858 29.450 30.300 0.014 0.000 0.851 104 R HN 0.289 nan 8.270 nan 0.000 0.432 105 L N 0.522 121.714 121.223 -0.053 0.000 2.012 105 L HA -0.216 4.128 4.340 0.006 0.000 0.210 105 L C 2.437 179.297 176.870 -0.017 0.000 1.073 105 L CA 0.880 55.639 54.840 -0.134 0.000 0.748 105 L CB -0.448 41.431 42.059 -0.299 0.000 0.891 105 L HN 0.196 nan 8.230 nan 0.000 0.431 106 L N 0.174 121.413 121.223 0.026 0.000 2.141 106 L HA -0.033 4.311 4.340 0.006 0.000 0.209 106 L C 2.338 179.224 176.870 0.026 0.000 1.094 106 L CA 1.872 56.739 54.840 0.046 0.000 0.763 106 L CB -1.017 41.091 42.059 0.080 0.000 0.908 106 L HN 0.128 nan 8.230 nan 0.000 0.437 107 G N -0.454 108.369 108.800 0.039 0.000 2.446 107 G HA2 -0.326 3.638 3.960 0.006 0.000 0.217 107 G HA3 -0.326 3.638 3.960 0.006 0.000 0.217 107 G C 1.445 176.380 174.900 0.059 0.000 1.168 107 G CA 0.940 46.068 45.100 0.047 0.000 0.771 107 G HN 0.466 nan 8.290 nan 0.000 0.551 108 N N 0.247 118.985 118.700 0.064 0.000 2.216 108 N HA -0.063 4.681 4.740 0.006 0.000 0.183 108 N C 2.342 177.899 175.510 0.078 0.000 1.017 108 N CA 0.953 54.053 53.050 0.082 0.000 0.861 108 N CB -0.401 38.140 38.487 0.091 0.000 0.986 108 N HN 0.198 nan 8.380 nan 0.000 0.428 109 V N 1.811 121.771 119.914 0.076 0.000 2.343 109 V HA -0.176 3.948 4.120 0.006 0.000 0.247 109 V C 2.424 178.513 176.094 -0.008 0.000 1.051 109 V CA 0.928 63.258 62.300 0.050 0.000 1.036 109 V CB -0.559 31.307 31.823 0.071 0.000 0.654 109 V HN 0.176 nan 8.190 nan 0.000 0.451 110 L N 0.249 121.457 121.223 -0.025 0.000 2.021 110 L HA -0.186 4.158 4.340 0.006 0.000 0.215 110 L C 2.386 179.206 176.870 -0.082 0.000 1.074 110 L CA 2.036 56.833 54.840 -0.072 0.000 0.760 110 L CB -0.683 41.304 42.059 -0.120 0.000 0.889 110 L HN 0.144 nan 8.230 nan 0.000 0.433 111 V N -1.090 118.817 119.914 -0.012 0.000 2.332 111 V HA -0.398 3.725 4.120 0.006 0.000 0.248 111 V C 2.696 178.715 176.094 -0.126 0.000 1.055 111 V CA 1.907 64.203 62.300 -0.007 0.000 1.038 111 V CB -0.966 30.962 31.823 0.175 0.000 0.651 111 V HN 0.691 nan 8.190 nan 0.000 0.450 112 C N -0.643 118.632 119.300 -0.041 0.000 2.385 112 C HA -0.186 4.278 4.460 0.006 0.000 0.275 112 C C 2.755 177.686 174.990 -0.097 0.000 1.207 112 C CA 1.393 60.381 59.018 -0.050 0.000 1.760 112 C CB -0.990 26.730 27.740 -0.034 0.000 2.051 112 C HN 0.459 nan 8.230 nan 0.000 0.467 113 V N 0.489 120.338 119.914 -0.109 0.000 2.379 113 V HA -0.170 3.954 4.120 0.006 0.000 0.245 113 V C 2.286 178.310 176.094 -0.117 0.000 1.044 113 V CA 1.706 63.958 62.300 -0.080 0.000 1.036 113 V CB -0.542 31.226 31.823 -0.092 0.000 0.664 113 V HN 0.546 nan 8.190 nan 0.000 0.453 114 L N 0.108 121.171 121.223 -0.268 0.000 1.989 114 L HA -0.184 4.160 4.340 0.006 0.000 0.211 114 L C 2.810 179.412 176.870 -0.447 0.000 1.071 114 L CA 1.810 56.422 54.840 -0.379 0.000 0.749 114 L CB -1.010 40.645 42.059 -0.673 0.000 0.890 114 L HN 0.358 nan 8.230 nan 0.000 0.431 115 A N -0.867 121.531 122.820 -0.703 0.000 1.873 115 A HA -0.314 4.010 4.320 0.006 0.000 0.218 115 A C 2.277 179.853 177.584 -0.013 0.000 1.193 115 A CA 2.046 53.922 52.037 -0.269 0.000 0.629 115 A CB -1.198 17.784 19.000 -0.029 0.000 0.826 115 A HN 0.565 nan 8.150 nan 0.000 0.447 116 H N -2.070 116.926 119.070 -0.123 0.000 2.319 116 H HA -0.243 4.318 4.556 0.008 0.000 0.299 116 H C 2.198 177.435 175.328 -0.150 0.000 1.092 116 H CA 2.253 58.241 56.048 -0.102 0.000 1.302 116 H CB -0.110 29.595 29.762 -0.095 0.000 1.373 116 H HN 0.749 nan 8.280 nan 0.000 0.497 117 H N -0.532 118.345 119.070 -0.322 0.000 2.276 117 H HA -0.090 4.470 4.556 0.006 0.000 0.301 117 H C 1.884 176.840 175.328 -0.621 0.000 1.073 117 H CA 2.274 57.970 56.048 -0.586 0.000 1.311 117 H CB -0.407 28.944 29.762 -0.684 0.000 1.379 117 H HN 0.255 nan 8.280 nan 0.000 0.494 118 F N -0.137 119.761 119.950 -0.087 0.000 2.569 118 F HA 0.173 4.703 4.527 0.005 0.000 0.295 118 F C 1.964 177.753 175.800 -0.020 0.000 1.115 118 F CA 0.371 58.351 58.000 -0.033 0.000 1.450 118 F CB 0.127 39.171 39.000 0.074 0.000 1.107 118 F HN 0.557 nan 8.300 nan 0.000 0.563 119 G N 1.559 110.418 108.800 0.097 0.000 2.527 119 G HA2 -0.415 3.549 3.960 0.006 0.000 0.268 119 G HA3 -0.415 3.549 3.960 0.006 0.000 0.268 119 G C 0.796 175.801 174.900 0.175 0.000 1.175 119 G CA 0.292 45.438 45.100 0.076 0.000 0.962 119 G HN 0.441 nan 8.290 nan 0.000 0.560 120 K N 1.123 121.592 120.400 0.116 0.000 2.504 120 K HA 0.337 4.661 4.320 0.006 0.000 0.199 120 K C 1.607 178.280 176.600 0.122 0.000 1.028 120 K CA 1.357 57.711 56.287 0.110 0.000 1.164 120 K CB 0.292 32.831 32.500 0.064 0.000 0.877 120 K HN 0.575 nan 8.250 nan 0.000 0.508 121 E N 0.138 120.438 120.200 0.168 0.000 2.318 121 E HA -0.045 4.309 4.350 0.006 0.000 0.193 121 E C -0.525 176.190 176.600 0.191 0.000 0.998 121 E CA -0.023 56.473 56.400 0.160 0.000 0.859 121 E CB 0.166 29.976 29.700 0.185 0.000 0.812 121 E HN 0.351 nan 8.360 nan 0.000 0.492 122 F N 2.808 122.814 119.950 0.095 0.000 2.605 122 F HA 0.143 4.672 4.527 0.003 0.000 0.352 122 F C 0.127 175.970 175.800 0.071 0.000 1.236 122 F CA -0.466 57.582 58.000 0.079 0.000 1.267 122 F CB -0.445 38.627 39.000 0.120 0.000 1.632 122 F HN -0.162 nan 8.300 nan 0.000 0.639 123 T N 2.170 116.649 114.554 -0.124 0.000 2.754 123 T HA 0.248 4.602 4.350 0.006 0.000 0.286 123 T C -1.567 173.016 174.700 -0.195 0.000 0.997 123 T CA -1.467 60.576 62.100 -0.096 0.000 0.982 123 T CB 0.847 69.678 68.868 -0.061 0.000 1.027 123 T HN 0.164 nan 8.240 nan 0.000 0.529 124 P HA -0.055 nan 4.420 nan 0.000 0.216 124 P C -1.467 175.770 177.300 -0.104 0.000 1.157 124 P CA 1.452 64.503 63.100 -0.081 0.000 0.880 124 P CB -1.294 30.390 31.700 -0.026 0.000 0.791 125 P HA -0.098 nan 4.420 nan 0.000 0.217 125 P C 1.597 178.835 177.300 -0.104 0.000 1.150 125 P CA 0.997 64.049 63.100 -0.081 0.000 0.832 125 P CB -0.452 31.214 31.700 -0.056 0.000 0.787 126 V N 0.046 119.855 119.914 -0.174 0.000 2.358 126 V HA -0.270 3.853 4.120 0.006 0.000 0.246 126 V C 2.734 178.712 176.094 -0.194 0.000 1.047 126 V CA 1.815 64.007 62.300 -0.179 0.000 1.035 126 V CB -1.265 30.403 31.823 -0.259 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.317 119.775 119.800 -0.569 0.000 2.082 127 Q HA -0.337 4.007 4.340 0.006 0.000 0.211 127 Q C 2.259 178.263 176.000 0.006 0.000 1.002 127 Q CA 2.734 58.355 55.803 -0.303 0.000 0.868 127 Q CB -0.375 28.224 28.738 -0.231 0.000 0.931 127 Q HN 0.615 nan 8.270 nan 0.000 0.414 128 A N 0.542 123.343 122.820 -0.031 0.000 1.948 128 A HA -0.191 4.133 4.320 0.006 0.000 0.220 128 A C 2.243 179.825 177.584 -0.003 0.000 1.177 128 A CA 2.101 54.138 52.037 -0.000 0.000 0.636 128 A CB -0.959 18.030 19.000 -0.019 0.000 0.815 128 A HN 0.628 nan 8.150 nan 0.000 0.449 129 A N -1.617 121.186 122.820 -0.028 0.000 1.855 129 A HA -0.024 4.300 4.320 0.006 0.000 0.215 129 A C 2.080 179.599 177.584 -0.109 0.000 1.191 129 A CA 1.444 53.421 52.037 -0.101 0.000 0.613 129 A CB -0.857 18.053 19.000 -0.150 0.000 0.829 129 A HN 0.539 nan 8.150 nan 0.000 0.442 130 Y N 0.727 121.048 120.300 0.035 0.000 2.256 130 Y HA -0.231 4.321 4.550 0.004 0.000 0.288 130 Y C 2.850 178.820 175.900 0.116 0.000 1.155 130 Y CA 1.787 59.965 58.100 0.131 0.000 1.203 130 Y CB -0.068 38.557 38.460 0.276 0.000 0.980 130 Y HN 0.366 nan 8.280 nan 0.000 0.530 131 Q N 0.266 120.200 119.800 0.223 0.000 2.124 131 Q HA -0.203 4.141 4.340 0.006 0.000 0.202 131 Q C 2.012 178.062 176.000 0.084 0.000 0.977 131 Q CA 1.399 57.290 55.803 0.148 0.000 0.850 131 Q CB -0.291 28.517 28.738 0.118 0.000 0.901 131 Q HN 0.507 nan 8.270 nan 0.000 0.429 132 K N 0.020 120.434 120.400 0.024 0.000 2.155 132 K HA -0.042 4.281 4.320 0.006 0.000 0.203 132 K C 2.192 178.769 176.600 -0.037 0.000 1.052 132 K CA 0.736 57.010 56.287 -0.022 0.000 0.948 132 K CB 0.163 32.617 32.500 -0.077 0.000 0.728 132 K HN -0.027 nan 8.250 nan 0.000 0.448 133 V N 1.097 120.982 119.914 -0.048 0.000 2.283 133 V HA -0.202 3.922 4.120 0.006 0.000 0.243 133 V C 2.306 178.422 176.094 0.036 0.000 1.039 133 V CA 1.799 64.057 62.300 -0.070 0.000 1.016 133 V CB -0.368 31.357 31.823 -0.163 0.000 0.650 133 V HN 0.230 nan 8.190 nan 0.000 0.449 134 V N -0.627 119.374 119.914 0.144 0.000 2.626 134 V HA -0.094 4.030 4.120 0.006 0.000 0.252 134 V C 2.381 178.521 176.094 0.077 0.000 1.067 134 V CA 1.846 64.257 62.300 0.185 0.000 1.081 134 V CB -1.178 30.772 31.823 0.213 0.000 0.686 134 V HN 0.371 nan 8.190 nan 0.000 0.468 135 A N 1.424 124.276 122.820 0.054 0.000 1.873 135 A HA 0.130 4.454 4.320 0.006 0.000 0.215 135 A C 2.418 179.998 177.584 -0.006 0.000 1.186 135 A CA 1.762 53.818 52.037 0.032 0.000 0.616 135 A CB -1.534 17.483 19.000 0.030 0.000 0.823 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.296 108.487 108.800 -0.028 0.000 2.514 136 G HA2 -0.205 3.759 3.960 0.006 0.000 0.217 136 G HA3 -0.205 3.759 3.960 0.006 0.000 0.217 136 G C 1.482 176.322 174.900 -0.100 0.000 1.198 136 G CA 1.532 46.599 45.100 -0.054 0.000 0.780 136 G HN 0.364 nan 8.290 nan 0.000 0.565 137 V N 1.418 121.248 119.914 -0.140 0.000 2.667 137 V HA -0.012 4.112 4.120 0.006 0.000 0.252 137 V C 3.212 179.070 176.094 -0.394 0.000 1.065 137 V CA 1.662 63.775 62.300 -0.312 0.000 1.083 137 V CB -0.588 31.016 31.823 -0.364 0.000 0.692 137 V HN 0.511 nan 8.190 nan 0.000 0.468 138 A N 0.202 122.913 122.820 -0.182 0.000 1.873 138 A HA -0.230 4.094 4.320 0.006 0.000 0.215 138 A C 2.209 179.749 177.584 -0.073 0.000 1.186 138 A CA 1.984 53.961 52.037 -0.099 0.000 0.616 138 A CB -0.664 18.372 19.000 0.058 0.000 0.823 138 A HN 0.556 nan 8.150 nan 0.000 0.442 139 N N -0.006 118.666 118.700 -0.045 0.000 2.142 139 N HA -0.118 4.626 4.740 0.006 0.000 0.186 139 N C 2.010 177.527 175.510 0.011 0.000 1.023 139 N CA 1.297 54.351 53.050 0.007 0.000 0.852 139 N CB -0.193 38.297 38.487 0.005 0.000 0.998 139 N HN 0.425 nan 8.380 nan 0.000 0.424 140 A N 1.605 124.382 122.820 -0.072 0.000 1.902 140 A HA -0.077 4.247 4.320 0.006 0.000 0.217 140 A C 2.325 179.876 177.584 -0.056 0.000 1.181 140 A CA 0.883 52.893 52.037 -0.045 0.000 0.623 140 A CB -0.681 18.303 19.000 -0.026 0.000 0.818 140 A HN 0.236 nan 8.150 nan 0.000 0.443 141 L N -1.040 120.023 121.223 -0.267 0.000 2.093 141 L HA -0.146 4.198 4.340 0.006 0.000 0.208 141 L C 2.870 179.787 176.870 0.077 0.000 1.085 141 L CA 1.039 55.676 54.840 -0.338 0.000 0.755 141 L CB -0.470 40.880 42.059 -1.183 0.000 0.904 141 L HN 0.458 nan 8.230 nan 0.000 0.435 142 A N -1.681 121.219 122.820 0.132 0.000 2.206 142 A HA -0.185 4.139 4.320 0.006 0.000 0.211 142 A C 2.092 179.872 177.584 0.325 0.000 1.158 142 A CA 0.482 52.627 52.037 0.180 0.000 0.761 142 A CB -0.852 18.171 19.000 0.038 0.000 0.801 142 A HN 0.458 nan 8.150 nan 0.000 0.473 143 H N 1.156 120.338 119.070 0.187 0.000 2.353 143 H HA -0.136 4.423 4.556 0.004 0.000 0.298 143 H C 1.280 176.728 175.328 0.199 0.000 1.103 143 H CA 1.951 58.091 56.048 0.153 0.000 1.293 143 H CB 0.125 29.944 29.762 0.095 0.000 1.372 143 H HN 0.449 nan 8.280 nan 0.000 0.501 144 K N 0.256 120.768 120.400 0.186 0.000 2.288 144 K HA -0.099 4.225 4.320 0.006 0.000 0.201 144 K C 0.322 176.991 176.600 0.115 0.000 1.048 144 K CA 0.150 56.488 56.287 0.085 0.000 0.956 144 K CB -0.377 32.149 32.500 0.042 0.000 0.746 144 K HN 0.317 nan 8.250 nan 0.000 0.461 145 Y N 2.082 122.442 120.300 0.099 0.000 2.717 145 Y HA -0.117 4.443 4.550 0.018 0.000 0.330 145 Y C 0.981 177.007 175.900 0.211 0.000 1.217 145 Y CA 0.288 58.484 58.100 0.160 0.000 1.506 145 Y CB 0.187 38.718 38.460 0.119 0.000 1.268 145 Y HN 0.289 nan 8.280 nan 0.000 0.561 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.560 4.556 0.006 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496