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 2d3o_1_1 DATA FIRST_RESID 10 DATA SEQUENCE NKVEFKVSVP AAEVNRAYDQ VWAGLARDVR VPGFRPGKAP RKVIENRVGK DATA SEQUENCE GYVESQVRDR LLETHYSQGL RELGLNLVDA TVDPQDVQSG QAFEFTVKGE 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.533 175.510 0.038 0.000 1.280 10 N CA 0.000 53.066 53.050 0.028 0.000 0.885 10 N CB 0.000 38.504 38.487 0.028 0.000 1.341 11 K N 2.401 122.817 120.400 0.027 0.000 2.383 11 K HA 0.358 4.678 4.320 0.000 0.000 0.286 11 K C 0.073 176.686 176.600 0.021 0.000 1.051 11 K CA -0.206 56.101 56.287 0.033 0.000 0.974 11 K CB 1.519 34.031 32.500 0.019 0.000 0.968 11 K HN 0.191 nan 8.250 nan 0.000 0.475 12 V N -0.063 119.887 119.914 0.061 0.000 2.540 12 V HA 0.430 4.550 4.120 0.000 0.000 0.302 12 V C -0.628 175.462 176.094 -0.006 0.000 1.035 12 V CA -0.897 61.403 62.300 -0.000 0.000 0.873 12 V CB 1.713 33.629 31.823 0.154 0.000 0.992 12 V HN 0.835 nan 8.190 nan 0.000 0.428 13 E N 3.749 123.804 120.200 -0.241 0.000 2.145 13 E HA 0.543 4.893 4.350 0.000 0.000 0.262 13 E C -1.758 174.602 176.600 -0.400 0.000 0.883 13 E CA -0.648 55.654 56.400 -0.163 0.000 0.748 13 E CB 1.209 30.838 29.700 -0.117 0.000 1.140 13 E HN 0.666 nan 8.360 nan 0.000 0.417 14 F N 3.599 123.498 119.950 -0.084 0.000 2.399 14 F HA 0.404 4.931 4.527 0.000 0.000 0.334 14 F C 0.408 176.074 175.800 -0.224 0.000 1.097 14 F CA -0.532 57.401 58.000 -0.113 0.000 1.076 14 F CB 1.182 40.139 39.000 -0.072 0.000 1.162 14 F HN 0.388 nan 8.300 nan 0.000 0.495 15 K N 0.247 120.585 120.400 -0.103 0.000 2.466 15 K HA 0.922 5.242 4.320 0.000 0.000 0.260 15 K C -2.052 174.468 176.600 -0.133 0.000 1.011 15 K CA -0.865 55.278 56.287 -0.239 0.000 0.871 15 K CB 1.911 34.293 32.500 -0.197 0.000 1.404 15 K HN 0.344 nan 8.250 nan 0.000 0.450 16 V N 0.358 120.194 119.914 -0.129 0.000 2.932 16 V HA 0.571 4.691 4.120 0.000 0.000 0.307 16 V C -1.278 174.842 176.094 0.044 0.000 1.147 16 V CA -0.855 61.450 62.300 0.008 0.000 0.951 16 V CB 2.259 34.150 31.823 0.113 0.000 1.031 16 V HN 0.900 nan 8.190 nan 0.000 0.426 17 S N 1.997 117.723 115.700 0.043 0.000 2.594 17 S HA 0.716 5.186 4.470 0.000 0.000 0.322 17 S C -0.671 173.964 174.600 0.057 0.000 1.085 17 S CA -0.690 57.541 58.200 0.052 0.000 1.116 17 S CB 1.327 64.544 63.200 0.029 0.000 0.979 17 S HN 0.494 nan 8.310 nan 0.000 0.465 18 V N 5.454 125.416 119.914 0.080 0.000 2.370 18 V HA 0.467 4.587 4.120 0.000 0.000 0.283 18 V C -1.785 174.349 176.094 0.066 0.000 1.023 18 V CA -1.804 60.535 62.300 0.066 0.000 0.857 18 V CB 1.212 33.079 31.823 0.073 0.000 0.985 18 V HN 0.744 nan 8.190 nan 0.000 0.443 19 P HA 0.192 nan 4.420 nan 0.000 0.275 19 P C 0.381 177.709 177.300 0.047 0.000 1.228 19 P CA -0.324 62.801 63.100 0.042 0.000 0.786 19 P CB 1.423 33.140 31.700 0.029 0.000 0.927 20 A N 2.268 125.116 122.820 0.046 0.000 2.248 20 A HA 0.063 4.383 4.320 0.000 0.000 0.210 20 A C 2.049 179.657 177.584 0.040 0.000 1.174 20 A CA 1.325 53.391 52.037 0.049 0.000 0.750 20 A CB -1.105 17.918 19.000 0.039 0.000 0.780 20 A HN 0.631 nan 8.150 nan 0.000 0.478 21 A N 0.065 122.904 122.820 0.032 0.000 1.898 21 A HA -0.034 4.286 4.320 0.000 0.000 0.216 21 A C 1.081 178.681 177.584 0.027 0.000 1.181 21 A CA 1.138 53.190 52.037 0.026 0.000 0.620 21 A CB -0.068 18.944 19.000 0.020 0.000 0.819 21 A HN 0.384 nan 8.150 nan 0.000 0.442 22 E N -0.073 120.143 120.200 0.027 0.000 3.312 22 E HA 0.405 4.755 4.350 0.000 0.000 0.215 22 E C -0.102 176.512 176.600 0.023 0.000 1.160 22 E CA -0.045 56.368 56.400 0.021 0.000 1.267 22 E CB 0.594 30.300 29.700 0.011 0.000 1.361 22 E HN 0.273 nan 8.360 nan 0.000 0.433 23 V N -0.262 119.678 119.914 0.043 0.000 3.229 23 V HA -0.035 4.085 4.120 0.000 0.000 0.239 23 V C 1.778 177.939 176.094 0.112 0.000 1.390 23 V CA 0.274 62.612 62.300 0.063 0.000 1.231 23 V CB 0.151 32.036 31.823 0.104 0.000 1.025 23 V HN 0.232 nan 8.190 nan 0.000 0.461 24 N N 1.636 120.395 118.700 0.098 0.000 2.051 24 N HA -0.153 4.587 4.740 0.000 0.000 0.192 24 N C 1.810 177.384 175.510 0.106 0.000 1.049 24 N CA 1.781 54.894 53.050 0.105 0.000 0.845 24 N CB -0.127 38.393 38.487 0.055 0.000 1.031 24 N HN 0.195 nan 8.380 nan 0.000 0.425 25 R N 0.441 120.983 120.500 0.071 0.000 2.241 25 R HA 0.132 4.472 4.340 0.000 0.000 0.224 25 R C 1.979 178.323 176.300 0.073 0.000 1.101 25 R CA 0.923 57.064 56.100 0.068 0.000 0.995 25 R CB -0.905 29.423 30.300 0.046 0.000 0.870 25 R HN 0.356 nan 8.270 nan 0.000 0.463 26 A N -0.629 122.222 122.820 0.053 0.000 1.933 26 A HA -0.169 4.151 4.320 0.000 0.000 0.218 26 A C 1.503 179.096 177.584 0.015 0.000 1.175 26 A CA 1.237 53.271 52.037 -0.005 0.000 0.628 26 A CB -0.482 18.468 19.000 -0.083 0.000 0.814 26 A HN 0.327 nan 8.150 nan 0.000 0.444 27 Y N 0.176 120.498 120.300 0.036 0.000 2.448 27 Y HA -0.010 4.540 4.550 0.000 0.000 0.289 27 Y C 1.806 177.764 175.900 0.098 0.000 1.114 27 Y CA 0.717 58.848 58.100 0.051 0.000 1.235 27 Y CB 0.152 38.606 38.460 -0.011 0.000 1.045 27 Y HN 0.344 nan 8.280 nan 0.000 0.554 28 D N -0.281 120.260 120.400 0.236 0.000 2.264 28 D HA -0.145 4.495 4.640 0.000 0.000 0.208 28 D C 1.586 178.017 176.300 0.218 0.000 0.966 28 D CA 0.920 55.048 54.000 0.213 0.000 0.864 28 D CB 0.122 41.002 40.800 0.134 0.000 0.933 28 D HN 0.415 nan 8.370 nan 0.000 0.499 29 Q N 0.039 119.940 119.800 0.169 0.000 2.339 29 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 29 Q C 2.431 178.511 176.000 0.133 0.000 0.925 29 Q CA 0.273 56.150 55.803 0.124 0.000 0.898 29 Q CB 0.444 29.227 28.738 0.075 0.000 1.013 29 Q HN 0.216 nan 8.270 nan 0.000 0.504 30 V N -0.757 119.261 119.914 0.173 0.000 2.379 30 V HA -0.130 3.990 4.120 0.000 0.000 0.243 30 V C 1.850 178.094 176.094 0.249 0.000 1.035 30 V CA 1.183 63.585 62.300 0.170 0.000 1.035 30 V CB -0.602 31.312 31.823 0.152 0.000 0.673 30 V HN 0.336 nan 8.190 nan 0.000 0.457 31 W N 1.498 122.871 121.300 0.123 0.000 2.333 31 W HA -0.230 4.430 4.660 0.000 0.000 0.316 31 W C 2.478 179.041 176.519 0.074 0.000 1.215 31 W CA 2.446 59.856 57.345 0.109 0.000 1.278 31 W CB -0.451 29.076 29.460 0.112 0.000 1.154 31 W HN 0.182 nan 8.180 nan 0.000 0.486 32 A N -0.021 122.934 122.820 0.224 0.000 2.014 32 A HA 0.070 4.390 4.320 0.000 0.000 0.218 32 A C 2.163 179.738 177.584 -0.016 0.000 1.163 32 A CA 1.679 53.727 52.037 0.019 0.000 0.652 32 A CB -1.442 17.627 19.000 0.116 0.000 0.808 32 A HN 0.402 nan 8.150 nan 0.000 0.449 33 G N 0.163 108.988 108.800 0.040 0.000 2.394 33 G HA2 -0.074 3.886 3.960 0.000 0.000 0.215 33 G HA3 -0.074 3.886 3.960 0.000 0.000 0.215 33 G C 1.474 176.367 174.900 -0.011 0.000 1.165 33 G CA 0.959 46.068 45.100 0.015 0.000 0.784 33 G HN 0.456 nan 8.290 nan 0.000 0.535 34 L N 0.605 121.828 121.223 -0.001 0.000 2.156 34 L HA 0.130 4.470 4.340 0.000 0.000 0.208 34 L C 3.224 180.061 176.870 -0.055 0.000 1.095 34 L CA 0.795 55.628 54.840 -0.012 0.000 0.770 34 L CB -0.526 41.547 42.059 0.023 0.000 0.914 34 L HN 0.231 nan 8.230 nan 0.000 0.439 35 A N 0.938 123.687 122.820 -0.119 0.000 2.019 35 A HA -0.146 4.174 4.320 0.000 0.000 0.219 35 A C 2.164 179.643 177.584 -0.175 0.000 1.164 35 A CA 1.134 53.065 52.037 -0.177 0.000 0.644 35 A CB -0.461 18.349 19.000 -0.317 0.000 0.805 35 A HN 0.430 nan 8.150 nan 0.000 0.449 36 R N -0.436 119.982 120.500 -0.135 0.000 2.363 36 R HA 0.138 4.478 4.340 0.000 0.000 0.236 36 R C -0.190 176.060 176.300 -0.083 0.000 0.966 36 R CA 0.593 56.619 56.100 -0.124 0.000 1.100 36 R CB 0.056 30.298 30.300 -0.097 0.000 1.125 36 R HN 0.484 nan 8.270 nan 0.000 0.514 37 D N -0.722 119.638 120.400 -0.066 0.000 2.259 37 D HA 0.022 4.662 4.640 0.000 0.000 0.301 37 D C 0.201 176.489 176.300 -0.019 0.000 1.149 37 D CA 0.149 54.127 54.000 -0.037 0.000 1.012 37 D CB 0.410 41.196 40.800 -0.024 0.000 1.797 37 D HN -0.161 nan 8.370 nan 0.000 0.513 38 V N 3.034 122.942 119.914 -0.009 0.000 2.694 38 V HA -0.006 4.114 4.120 0.000 0.000 0.306 38 V C 0.826 176.945 176.094 0.040 0.000 1.054 38 V CA 0.499 62.813 62.300 0.024 0.000 1.161 38 V CB 0.371 32.221 31.823 0.045 0.000 0.916 38 V HN 0.013 nan 8.190 nan 0.000 0.490 39 R N 3.343 123.874 120.500 0.050 0.000 2.205 39 R HA 0.485 4.825 4.340 0.000 0.000 0.342 39 R C -1.095 175.258 176.300 0.088 0.000 1.058 39 R CA -0.328 55.809 56.100 0.062 0.000 0.904 39 R CB 1.160 31.485 30.300 0.041 0.000 1.089 39 R HN 0.550 nan 8.270 nan 0.000 0.471 40 V N 6.231 126.232 119.914 0.144 0.000 2.409 40 V HA 0.191 4.311 4.120 0.000 0.000 0.291 40 V C -1.612 174.537 176.094 0.091 0.000 1.020 40 V CA -1.763 60.609 62.300 0.120 0.000 0.848 40 V CB 1.950 33.864 31.823 0.152 0.000 0.990 40 V HN 0.602 nan 8.190 nan 0.000 0.430 41 P HA -0.128 nan 4.420 nan 0.000 0.220 41 P C 1.595 178.881 177.300 -0.025 0.000 1.144 41 P CA 1.402 64.505 63.100 0.005 0.000 0.800 41 P CB 0.274 31.964 31.700 -0.017 0.000 0.772 42 G N -0.495 108.231 108.800 -0.123 0.000 2.480 42 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 42 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 42 G C 0.291 175.127 174.900 -0.106 0.000 1.200 42 G CA 0.763 45.710 45.100 -0.255 0.000 0.782 42 G HN 0.267 nan 8.290 nan 0.000 0.554 43 F N -0.763 119.171 119.950 -0.027 0.000 2.629 43 F HA 0.729 5.256 4.527 0.000 0.000 0.316 43 F C -0.041 175.742 175.800 -0.028 0.000 1.081 43 F CA -3.512 54.472 58.000 -0.027 0.000 0.954 43 F CB 0.503 39.483 39.000 -0.034 0.000 1.337 43 F HN 0.319 nan 8.300 nan 0.000 0.474 44 R N 1.000 121.608 120.500 0.180 0.000 2.582 44 R HA 0.460 4.800 4.340 0.000 0.000 0.271 44 R C -2.556 173.681 176.300 -0.106 0.000 1.078 44 R CA -1.392 54.732 56.100 0.039 0.000 1.127 44 R CB -0.049 30.258 30.300 0.012 0.000 1.038 44 R HN 0.468 nan 8.270 nan 0.000 0.500 45 P HA 0.066 nan 4.420 nan 0.000 0.264 45 P C -0.132 177.073 177.300 -0.158 0.000 1.537 45 P CA 0.315 63.325 63.100 -0.150 0.000 1.189 45 P CB 0.580 32.234 31.700 -0.077 0.000 1.687 46 G N 2.853 111.513 108.800 -0.234 0.000 3.976 46 G HA2 -0.038 3.922 3.960 0.000 0.000 0.178 46 G HA3 -0.038 3.922 3.960 0.000 0.000 0.178 46 G C -0.167 174.611 174.900 -0.203 0.000 0.859 46 G CA -0.332 44.664 45.100 -0.174 0.000 0.895 46 G HN 0.368 nan 8.290 nan 0.000 0.390 47 K N 0.657 120.889 120.400 -0.281 0.000 2.471 47 K HA 0.744 5.064 4.320 0.000 0.000 0.252 47 K C -1.201 175.138 176.600 -0.435 0.000 0.938 47 K CA -0.379 55.761 56.287 -0.244 0.000 0.796 47 K CB 2.607 35.039 32.500 -0.113 0.000 1.161 47 K HN 0.367 nan 8.250 nan 0.000 0.425 48 A N 3.922 126.554 122.820 -0.315 0.000 2.375 48 A HA 0.522 4.842 4.320 0.000 0.000 0.295 48 A C -2.182 175.427 177.584 0.042 0.000 1.066 48 A CA -1.187 50.715 52.037 -0.225 0.000 0.722 48 A CB 0.694 19.463 19.000 -0.386 0.000 1.206 48 A HN 0.537 nan 8.150 nan 0.000 0.435 49 P HA -0.020 nan 4.420 nan 0.000 0.198 49 P C 1.072 178.446 177.300 0.124 0.000 1.043 49 P CA 1.870 65.049 63.100 0.133 0.000 0.892 49 P CB 0.160 31.945 31.700 0.142 0.000 0.701 50 R N -3.031 117.563 120.500 0.157 0.000 4.561 50 R HA 0.138 4.478 4.340 0.000 0.000 0.041 50 R C 0.967 177.432 176.300 0.275 0.000 0.784 50 R CA -0.402 55.831 56.100 0.222 0.000 2.141 50 R CB -0.432 29.969 30.300 0.167 0.000 1.281 50 R HN -0.082 nan 8.270 nan 0.000 0.448 51 K N 2.041 122.541 120.400 0.168 0.000 3.165 51 K HA 0.342 4.662 4.320 0.000 0.000 0.259 51 K C -0.222 176.427 176.600 0.081 0.000 1.282 51 K CA -0.025 56.337 56.287 0.126 0.000 1.259 51 K CB 0.778 33.325 32.500 0.078 0.000 1.546 51 K HN 0.244 nan 8.250 nan 0.000 0.384 52 V N 0.298 120.263 119.914 0.085 0.000 3.219 52 V HA -0.025 4.095 4.120 0.000 0.000 0.214 52 V C 1.447 177.522 176.094 -0.031 0.000 1.433 52 V CA 0.114 62.403 62.300 -0.018 0.000 1.301 52 V CB 0.133 31.893 31.823 -0.105 0.000 1.160 52 V HN 0.395 nan 8.190 nan 0.000 0.505 53 I N 0.324 120.912 120.570 0.032 0.000 2.315 53 I HA -0.150 4.020 4.170 0.000 0.000 0.248 53 I C 2.084 178.306 176.117 0.176 0.000 1.117 53 I CA 1.646 62.968 61.300 0.038 0.000 1.404 53 I CB -0.356 37.589 38.000 -0.091 0.000 1.071 53 I HN 0.334 nan 8.210 nan 0.000 0.419 54 E N 1.223 121.611 120.200 0.313 0.000 2.478 54 E HA -0.098 4.252 4.350 0.000 0.000 0.198 54 E C 1.352 178.025 176.600 0.121 0.000 1.046 54 E CA 0.687 57.258 56.400 0.285 0.000 0.870 54 E CB -0.116 29.739 29.700 0.257 0.000 0.818 54 E HN 0.702 nan 8.360 nan 0.000 0.527 55 N N -0.220 118.522 118.700 0.070 0.000 2.414 55 N HA 0.008 4.748 4.740 0.000 0.000 0.177 55 N C 1.770 177.269 175.510 -0.019 0.000 1.062 55 N CA -0.103 52.956 53.050 0.014 0.000 0.890 55 N CB 0.224 38.708 38.487 -0.005 0.000 1.070 55 N HN -0.114 nan 8.380 nan 0.000 0.454 56 R N 1.737 122.218 120.500 -0.031 0.000 2.052 56 R HA 0.014 4.354 4.340 0.000 0.000 0.226 56 R C 1.632 177.890 176.300 -0.071 0.000 1.145 56 R CA 1.381 57.440 56.100 -0.069 0.000 0.952 56 R CB -0.267 29.971 30.300 -0.104 0.000 0.847 56 R HN 0.195 nan 8.270 nan 0.000 0.431 57 V N -3.159 116.744 119.914 -0.019 0.000 3.166 57 V HA 0.504 4.624 4.120 0.000 0.000 0.332 57 V C 0.712 176.865 176.094 0.099 0.000 1.434 57 V CA 0.101 62.383 62.300 -0.030 0.000 1.121 57 V CB 0.600 32.438 31.823 0.024 0.000 1.062 57 V HN 0.216 nan 8.190 nan 0.000 0.489 58 G N 1.194 110.062 108.800 0.114 0.000 3.414 58 G HA2 0.234 4.194 3.960 0.000 0.000 0.258 58 G HA3 0.234 4.194 3.960 0.000 0.000 0.258 58 G C 0.686 175.635 174.900 0.080 0.000 1.348 58 G CA 0.275 45.468 45.100 0.155 0.000 1.319 58 G HN 0.638 nan 8.290 nan 0.000 0.555 59 K N -1.000 119.441 120.400 0.069 0.000 2.363 59 K HA 0.223 4.543 4.320 0.000 0.000 0.215 59 K C 1.864 178.519 176.600 0.091 0.000 1.179 59 K CA 0.479 56.794 56.287 0.047 0.000 0.856 59 K CB 0.607 33.111 32.500 0.007 0.000 1.371 59 K HN 0.068 nan 8.250 nan 0.000 0.455 60 G N -0.386 108.499 108.800 0.141 0.000 3.528 60 G HA2 0.056 4.016 3.960 0.000 0.000 0.266 60 G HA3 0.056 4.016 3.960 0.000 0.000 0.266 60 G C -0.163 174.990 174.900 0.421 0.000 1.004 60 G CA -0.097 45.140 45.100 0.228 0.000 0.853 60 G HN 0.074 nan 8.290 nan 0.000 0.501 61 Y N 1.389 121.737 120.300 0.080 0.000 2.658 61 Y HA 0.330 4.880 4.550 0.000 0.000 0.276 61 Y C 1.410 177.390 175.900 0.133 0.000 1.167 61 Y CA -1.198 56.957 58.100 0.091 0.000 1.230 61 Y CB 0.087 38.594 38.460 0.078 0.000 1.144 61 Y HN 0.098 nan 8.280 nan 0.000 0.529 62 V N -2.571 117.504 119.914 0.269 0.000 4.255 62 V HA 0.113 4.233 4.120 0.000 0.000 0.186 62 V C 1.491 177.758 176.094 0.288 0.000 1.068 62 V CA 0.044 62.499 62.300 0.257 0.000 1.418 62 V CB -0.380 31.533 31.823 0.149 0.000 1.876 62 V HN -0.071 nan 8.190 nan 0.000 0.469 63 E N 2.089 122.450 120.200 0.268 0.000 2.267 63 E HA -0.100 4.250 4.350 0.000 0.000 0.197 63 E C 2.094 178.828 176.600 0.224 0.000 0.998 63 E CA 1.657 58.299 56.400 0.403 0.000 0.830 63 E CB -0.571 29.367 29.700 0.396 0.000 0.751 63 E HN 0.574 nan 8.360 nan 0.000 0.491 64 S N 0.570 116.368 115.700 0.163 0.000 2.336 64 S HA -0.109 4.361 4.470 0.000 0.000 0.216 64 S C 1.822 176.435 174.600 0.020 0.000 1.032 64 S CA 0.684 58.933 58.200 0.082 0.000 0.973 64 S CB -0.147 63.108 63.200 0.090 0.000 0.888 64 S HN 0.182 nan 8.310 nan 0.000 0.455 65 Q N 1.030 120.842 119.800 0.020 0.000 2.061 65 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 65 Q C 2.501 178.487 176.000 -0.023 0.000 0.984 65 Q CA 1.207 56.988 55.803 -0.037 0.000 0.846 65 Q CB -1.017 27.692 28.738 -0.047 0.000 0.902 65 Q HN 0.432 nan 8.270 nan 0.000 0.421 66 V N 1.272 121.206 119.914 0.034 0.000 2.407 66 V HA -0.271 3.849 4.120 0.000 0.000 0.248 66 V C 2.533 178.557 176.094 -0.116 0.000 1.055 66 V CA 2.122 64.410 62.300 -0.020 0.000 1.049 66 V CB -0.717 31.115 31.823 0.014 0.000 0.662 66 V HN 0.342 nan 8.190 nan 0.000 0.455 67 R N 0.497 120.924 120.500 -0.121 0.000 2.070 67 R HA -0.182 4.158 4.340 0.000 0.000 0.233 67 R C 2.036 178.211 176.300 -0.208 0.000 1.137 67 R CA 2.181 58.152 56.100 -0.215 0.000 0.945 67 R CB -0.498 29.675 30.300 -0.212 0.000 0.845 67 R HN 0.495 nan 8.270 nan 0.000 0.430 68 D N -0.021 120.295 120.400 -0.141 0.000 2.263 68 D HA -0.178 4.462 4.640 0.000 0.000 0.208 68 D C 1.901 178.116 176.300 -0.142 0.000 0.971 68 D CA 0.851 54.778 54.000 -0.122 0.000 0.867 68 D CB -0.163 40.589 40.800 -0.080 0.000 0.929 68 D HN 0.362 nan 8.370 nan 0.000 0.492 69 R N 0.637 121.051 120.500 -0.143 0.000 2.062 69 R HA -0.012 4.328 4.340 0.000 0.000 0.226 69 R C 2.497 178.666 176.300 -0.218 0.000 1.125 69 R CA 0.424 56.439 56.100 -0.140 0.000 0.966 69 R CB -0.248 29.994 30.300 -0.097 0.000 0.861 69 R HN 0.115 nan 8.270 nan 0.000 0.433 70 L N 1.010 122.076 121.223 -0.263 0.000 2.017 70 L HA -0.188 4.152 4.340 0.000 0.000 0.208 70 L C 2.497 178.740 176.870 -1.045 0.000 1.073 70 L CA 1.194 55.810 54.840 -0.374 0.000 0.745 70 L CB -0.427 41.526 42.059 -0.176 0.000 0.894 70 L HN 0.299 nan 8.230 nan 0.000 0.432 71 L N -0.713 120.047 121.223 -0.772 0.000 2.012 71 L HA -0.236 4.104 4.340 0.000 0.000 0.210 71 L C 2.540 179.052 176.870 -0.596 0.000 1.073 71 L CA 1.292 55.659 54.840 -0.789 0.000 0.748 71 L CB -0.756 41.096 42.059 -0.345 0.000 0.891 71 L HN 0.237 nan 8.230 nan 0.000 0.431 72 E N 0.413 120.445 120.200 -0.280 0.000 2.118 72 E HA -0.179 4.171 4.350 0.000 0.000 0.195 72 E C 2.050 178.590 176.600 -0.099 0.000 0.992 72 E CA 1.857 58.220 56.400 -0.062 0.000 0.804 72 E CB -0.202 29.470 29.700 -0.046 0.000 0.741 72 E HN 0.355 nan 8.360 nan 0.000 0.458 73 T N -0.736 113.671 114.554 -0.246 0.000 2.821 73 T HA -0.127 4.223 4.350 0.000 0.000 0.267 73 T C 1.290 175.979 174.700 -0.018 0.000 1.046 73 T CA 1.600 63.625 62.100 -0.124 0.000 1.139 73 T CB -0.471 68.331 68.868 -0.111 0.000 0.871 73 T HN 0.494 nan 8.240 nan 0.000 0.454 74 H N -0.651 118.363 119.070 -0.093 0.000 2.357 74 H HA -0.036 4.520 4.556 0.000 0.000 0.301 74 H C 2.044 177.325 175.328 -0.078 0.000 1.082 74 H CA 1.190 57.159 56.048 -0.131 0.000 1.342 74 H CB -0.181 29.433 29.762 -0.247 0.000 1.389 74 H HN 0.284 nan 8.280 nan 0.000 0.511 75 Y N 1.290 121.623 120.300 0.054 0.000 2.242 75 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 75 Y C 2.806 178.705 175.900 -0.003 0.000 1.137 75 Y CA 0.940 59.048 58.100 0.012 0.000 1.181 75 Y CB -0.271 38.179 38.460 -0.017 0.000 0.989 75 Y HN 0.127 nan 8.280 nan 0.000 0.527 76 S N -0.026 115.768 115.700 0.157 0.000 2.343 76 S HA -0.235 4.235 4.470 0.000 0.000 0.219 76 S C 1.866 176.500 174.600 0.058 0.000 1.033 76 S CA 1.573 59.819 58.200 0.077 0.000 1.014 76 S CB -0.529 62.695 63.200 0.040 0.000 0.915 76 S HN 0.534 nan 8.310 nan 0.000 0.435 77 Q N 0.656 120.488 119.800 0.053 0.000 2.226 77 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 77 Q C 2.333 178.356 176.000 0.038 0.000 0.975 77 Q CA 1.109 56.934 55.803 0.038 0.000 0.866 77 Q CB -0.506 28.253 28.738 0.036 0.000 0.915 77 Q HN 0.627 nan 8.270 nan 0.000 0.440 78 G N 0.980 109.813 108.800 0.056 0.000 2.443 78 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 78 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 78 G C 1.326 176.250 174.900 0.041 0.000 1.131 78 G CA 0.327 45.455 45.100 0.047 0.000 0.775 78 G HN 0.197 nan 8.290 nan 0.000 0.547 79 L N -0.837 120.414 121.223 0.046 0.000 2.529 79 L HA 0.224 4.564 4.340 0.000 0.000 0.223 79 L C 2.758 179.638 176.870 0.018 0.000 1.113 79 L CA 0.117 54.975 54.840 0.029 0.000 0.861 79 L CB 0.022 42.097 42.059 0.027 0.000 1.012 79 L HN 0.162 nan 8.230 nan 0.000 0.461 80 R N -0.052 120.459 120.500 0.019 0.000 2.210 80 R HA -0.009 4.332 4.340 0.000 0.000 0.203 80 R C 1.583 177.888 176.300 0.008 0.000 1.010 80 R CA 0.555 56.662 56.100 0.012 0.000 1.008 80 R CB 0.194 30.502 30.300 0.012 0.000 0.923 80 R HN 0.363 nan 8.270 nan 0.000 0.469 81 E N 0.082 120.288 120.200 0.009 0.000 2.364 81 E HA 0.055 4.405 4.350 0.000 0.000 0.196 81 E C 1.450 178.052 176.600 0.004 0.000 0.990 81 E CA 0.484 56.888 56.400 0.005 0.000 0.886 81 E CB 0.448 30.150 29.700 0.004 0.000 0.866 81 E HN 0.252 nan 8.360 nan 0.000 0.493 82 L N -0.954 120.272 121.223 0.006 0.000 2.433 82 L HA 0.305 4.645 4.340 0.000 0.000 0.200 82 L C 1.239 178.111 176.870 0.004 0.000 1.059 82 L CA 0.422 55.264 54.840 0.004 0.000 0.835 82 L CB 0.117 42.179 42.059 0.004 0.000 1.076 82 L HN 0.188 nan 8.230 nan 0.000 0.481 83 G N 1.982 110.785 108.800 0.005 0.000 2.291 83 G HA2 -0.203 3.757 3.960 0.000 0.000 0.271 83 G HA3 -0.203 3.757 3.960 0.000 0.000 0.271 83 G C -0.519 174.382 174.900 0.002 0.000 1.099 83 G CA -0.036 45.066 45.100 0.003 0.000 0.919 83 G HN 0.119 nan 8.290 nan 0.000 0.496 84 L N 0.449 121.674 121.223 0.003 0.000 2.661 84 L HA 0.324 4.664 4.340 0.000 0.000 0.263 84 L C -0.682 176.188 176.870 -0.000 0.000 0.956 84 L CA -0.780 54.060 54.840 0.000 0.000 0.918 84 L CB 1.117 43.176 42.059 0.001 0.000 1.280 84 L HN 0.198 nan 8.230 nan 0.000 0.416 85 N N 5.197 123.894 118.700 -0.006 0.000 2.411 85 N HA 0.129 4.869 4.740 0.000 0.000 0.265 85 N C 0.440 175.943 175.510 -0.011 0.000 1.266 85 N CA 0.117 53.159 53.050 -0.013 0.000 0.889 85 N CB 1.431 39.906 38.487 -0.020 0.000 1.069 85 N HN 0.589 nan 8.380 nan 0.000 0.476 86 L N 1.576 122.793 121.223 -0.010 0.000 2.598 86 L HA 0.195 4.535 4.340 0.000 0.000 0.202 86 L C 1.193 178.053 176.870 -0.016 0.000 1.190 86 L CA -0.578 54.259 54.840 -0.005 0.000 0.869 86 L CB 0.298 42.366 42.059 0.015 0.000 1.529 86 L HN 0.319 nan 8.230 nan 0.000 0.520 87 V N -2.761 117.148 119.914 -0.008 0.000 3.871 87 V HA 0.248 4.368 4.120 0.000 0.000 0.274 87 V C -0.161 175.921 176.094 -0.019 0.000 1.104 87 V CA -0.675 61.621 62.300 -0.007 0.000 0.852 87 V CB 0.688 32.517 31.823 0.010 0.000 1.222 87 V HN 0.735 nan 8.190 nan 0.000 0.420 88 D N 0.504 120.900 120.400 -0.007 0.000 2.198 88 D HA 0.570 5.210 4.640 0.000 0.000 0.245 88 D C -0.451 175.860 176.300 0.019 0.000 1.079 88 D CA 0.057 54.049 54.000 -0.013 0.000 0.854 88 D CB 1.686 42.481 40.800 -0.008 0.000 1.148 88 D HN 1.020 nan 8.370 nan 0.000 0.456 89 A N 2.843 125.677 122.820 0.022 0.000 2.384 89 A HA 0.668 4.988 4.320 0.000 0.000 0.312 89 A C -0.629 177.007 177.584 0.087 0.000 1.113 89 A CA -0.629 51.461 52.037 0.089 0.000 0.779 89 A CB 1.884 20.994 19.000 0.182 0.000 1.307 89 A HN 0.488 nan 8.150 nan 0.000 0.436 90 T N 1.346 115.968 114.554 0.113 0.000 2.864 90 T HA 0.458 4.808 4.350 0.000 0.000 0.299 90 T C -0.530 174.252 174.700 0.137 0.000 1.011 90 T CA -0.232 61.929 62.100 0.102 0.000 0.975 90 T CB 0.870 69.783 68.868 0.075 0.000 0.962 90 T HN 0.482 nan 8.240 nan 0.000 0.448 91 V N 3.945 123.947 119.914 0.147 0.000 2.583 91 V HA 0.301 4.421 4.120 0.000 0.000 0.287 91 V C 0.099 176.278 176.094 0.142 0.000 1.051 91 V CA -0.413 61.992 62.300 0.175 0.000 1.010 91 V CB 1.018 32.934 31.823 0.156 0.000 0.988 91 V HN 0.793 nan 8.190 nan 0.000 0.478 92 D N 5.309 125.812 120.400 0.173 0.000 2.425 92 D HA 0.354 4.994 4.640 0.000 0.000 0.240 92 D C -2.401 173.995 176.300 0.160 0.000 1.080 92 D CA -0.974 53.112 54.000 0.143 0.000 0.836 92 D CB 2.216 43.092 40.800 0.127 0.000 1.125 92 D HN 0.389 nan 8.370 nan 0.000 0.525 93 P HA 0.108 nan 4.420 nan 0.000 0.276 93 P C -0.477 176.931 177.300 0.180 0.000 1.253 93 P CA -0.281 62.902 63.100 0.137 0.000 0.766 93 P CB 1.212 32.977 31.700 0.109 0.000 0.845 94 Q N 3.010 122.969 119.800 0.264 0.000 2.235 94 Q HA 0.182 4.522 4.340 0.000 0.000 0.256 94 Q C -0.187 176.004 176.000 0.317 0.000 0.951 94 Q CA -0.612 55.376 55.803 0.308 0.000 0.890 94 Q CB 0.817 29.815 28.738 0.432 0.000 1.279 94 Q HN 0.506 nan 8.270 nan 0.000 0.444 95 D N 1.649 122.140 120.400 0.152 0.000 2.488 95 D HA 0.023 4.663 4.640 0.000 0.000 0.238 95 D C -0.620 175.588 176.300 -0.153 0.000 1.138 95 D CA -0.031 53.992 54.000 0.038 0.000 0.873 95 D CB 0.569 41.367 40.800 -0.003 0.000 1.183 95 D HN 0.244 nan 8.370 nan 0.000 0.458 96 V N 2.390 122.189 119.914 -0.192 0.000 2.481 96 V HA 0.085 4.205 4.120 0.000 0.000 0.286 96 V C 0.780 176.669 176.094 -0.341 0.000 1.042 96 V CA -0.842 61.164 62.300 -0.489 0.000 0.928 96 V CB 1.356 33.089 31.823 -0.150 0.000 0.986 96 V HN 0.549 nan 8.190 nan 0.000 0.462 97 Q N 1.726 121.278 119.800 -0.414 0.000 2.189 97 Q HA 0.254 4.594 4.340 0.000 0.000 0.193 97 Q C 1.515 177.423 176.000 -0.154 0.000 1.034 97 Q CA -0.199 55.469 55.803 -0.225 0.000 1.062 97 Q CB 0.327 28.946 28.738 -0.197 0.000 1.118 97 Q HN 0.709 nan 8.270 nan 0.000 0.569 98 S N -0.989 114.646 115.700 -0.107 0.000 2.481 98 S HA 0.046 4.516 4.470 0.000 0.000 0.231 98 S C 0.557 175.105 174.600 -0.087 0.000 0.996 98 S CA 0.891 59.038 58.200 -0.088 0.000 0.942 98 S CB -0.161 62.998 63.200 -0.067 0.000 0.768 98 S HN 0.794 nan 8.310 nan 0.000 0.520 99 G N 0.959 109.715 108.800 -0.073 0.000 2.599 99 G HA2 0.249 4.209 3.960 0.000 0.000 0.235 99 G HA3 0.249 4.209 3.960 0.000 0.000 0.235 99 G C -0.695 174.202 174.900 -0.006 0.000 3.235 99 G CA -0.176 44.901 45.100 -0.039 0.000 0.824 99 G HN 0.676 nan 8.290 nan 0.000 0.510 100 Q N -0.377 119.425 119.800 0.003 0.000 2.965 100 Q HA 0.842 5.182 4.340 0.000 0.000 0.379 100 Q C 0.438 176.475 176.000 0.062 0.000 0.727 100 Q CA -0.486 55.330 55.803 0.022 0.000 0.883 100 Q CB 0.188 28.923 28.738 -0.005 0.000 1.233 100 Q HN 1.468 nan 8.270 nan 0.000 0.464 101 A N 0.750 123.606 122.820 0.060 0.000 2.548 101 A HA 0.320 4.640 4.320 0.000 0.000 0.247 101 A C -1.106 176.576 177.584 0.163 0.000 1.067 101 A CA 0.248 52.349 52.037 0.106 0.000 0.757 101 A CB -0.698 18.348 19.000 0.077 0.000 0.996 101 A HN 0.508 nan 8.150 nan 0.000 0.504 102 F N 2.660 122.648 119.950 0.064 0.000 2.427 102 F HA 0.397 4.925 4.527 0.000 0.000 0.348 102 F C 0.475 176.341 175.800 0.110 0.000 1.125 102 F CA -0.756 57.292 58.000 0.081 0.000 0.989 102 F CB 1.074 40.122 39.000 0.080 0.000 1.165 102 F HN 0.813 nan 8.300 nan 0.000 0.442 103 E N 5.479 126.055 120.200 0.627 0.000 2.281 103 E HA 0.659 5.009 4.350 0.000 0.000 0.262 103 E C -1.500 175.383 176.600 0.473 0.000 0.933 103 E CA -0.835 55.808 56.400 0.405 0.000 0.809 103 E CB 2.947 32.787 29.700 0.233 0.000 1.242 103 E HN 0.529 nan 8.360 nan 0.000 0.418 104 F N -1.551 118.452 119.950 0.088 0.000 2.711 104 F HA 0.690 5.217 4.527 0.000 0.000 0.313 104 F C -1.561 174.272 175.800 0.054 0.000 1.141 104 F CA -0.885 57.152 58.000 0.062 0.000 0.941 104 F CB 2.128 41.114 39.000 -0.025 0.000 1.349 104 F HN 0.487 nan 8.300 nan 0.000 0.464 105 T N 0.301 114.757 114.554 -0.164 0.000 2.949 105 T HA 0.688 5.038 4.350 0.000 0.000 0.300 105 T C -1.697 172.952 174.700 -0.085 0.000 0.988 105 T CA -0.680 61.260 62.100 -0.266 0.000 0.993 105 T CB 0.952 69.766 68.868 -0.091 0.000 0.984 105 T HN 0.748 nan 8.240 nan 0.000 0.442 106 V N 4.925 124.764 119.914 -0.126 0.000 2.447 106 V HA 0.627 4.747 4.120 0.000 0.000 0.292 106 V C -0.054 176.112 176.094 0.121 0.000 1.021 106 V CA -0.859 61.498 62.300 0.095 0.000 0.850 106 V CB 1.492 33.476 31.823 0.268 0.000 1.005 106 V HN 1.075 nan 8.190 nan 0.000 0.426 107 K N 3.708 124.181 120.400 0.121 0.000 2.502 107 K HA 0.994 5.314 4.320 0.000 0.000 0.256 107 K C 0.030 176.725 176.600 0.158 0.000 1.053 107 K CA -0.250 56.128 56.287 0.151 0.000 1.002 107 K CB 1.825 34.370 32.500 0.075 0.000 1.384 107 K HN 0.949 nan 8.250 nan 0.000 0.537 108 G N -0.579 108.310 108.800 0.147 0.000 2.322 108 G HA2 0.300 4.260 3.960 0.000 0.000 0.295 108 G HA3 0.300 4.260 3.960 0.000 0.000 0.295 108 G C -1.636 173.327 174.900 0.104 0.000 1.369 108 G CA -0.726 44.445 45.100 0.118 0.000 0.821 108 G HN 0.586 nan 8.290 nan 0.000 0.536 109 E N 0.000 120.246 120.200 0.076 0.000 2.725 109 E HA 0.000 4.350 4.350 0.000 0.000 0.291 109 E CA 0.000 56.437 56.400 0.062 0.000 0.976 109 E CB 0.000 29.725 29.700 0.041 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440