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 3cq2_1_D DATA FIRST_RESID 7 DATA SEQUENCE LEAQAWALLE AVYDPELGLD VVNLGLIYDL VVEPPRAYVR XTLTTPGCPL DATA SEQUENCE HDSLGEAVRQ ALSRLPGVEE VEVEVTFEPP WTLARLSEKA RRLLGW 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.906 176.870 0.059 0.000 1.165 7 L CA 0.000 54.865 54.840 0.042 0.000 0.813 7 L CB 0.000 42.081 42.059 0.037 0.000 0.961 8 E N 1.350 121.581 120.200 0.052 0.000 2.106 8 E HA -0.063 4.284 4.350 -0.005 0.000 0.192 8 E C 2.022 178.681 176.600 0.098 0.000 0.984 8 E CA 1.474 57.916 56.400 0.070 0.000 0.806 8 E CB 0.006 29.723 29.700 0.027 0.000 0.750 8 E HN 0.519 nan 8.360 nan 0.000 0.458 9 A N 1.204 124.061 122.820 0.062 0.000 1.930 9 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 9 A C 2.180 179.849 177.584 0.142 0.000 1.175 9 A CA 1.703 53.791 52.037 0.084 0.000 0.627 9 A CB -0.474 18.547 19.000 0.036 0.000 0.815 9 A HN 0.264 nan 8.150 nan 0.000 0.443 10 Q N -0.511 119.351 119.800 0.104 0.000 2.123 10 Q HA -0.041 4.296 4.340 -0.005 0.000 0.199 10 Q C 2.134 178.200 176.000 0.111 0.000 0.966 10 Q CA 1.378 57.237 55.803 0.094 0.000 0.845 10 Q CB -0.345 28.430 28.738 0.062 0.000 0.907 10 Q HN 0.567 nan 8.270 nan 0.000 0.439 11 A N 1.064 123.959 122.820 0.126 0.000 1.877 11 A HA -0.218 4.099 4.320 -0.005 0.000 0.216 11 A C 1.884 179.566 177.584 0.164 0.000 1.186 11 A CA 1.262 53.372 52.037 0.123 0.000 0.620 11 A CB -1.523 17.555 19.000 0.131 0.000 0.822 11 A HN 0.809 nan 8.150 nan 0.000 0.443 12 W N 0.570 121.875 121.300 0.009 0.000 2.333 12 W HA -0.255 4.401 4.660 -0.006 0.000 0.316 12 W C 2.466 178.989 176.519 0.007 0.000 1.215 12 W CA 2.249 59.599 57.345 0.009 0.000 1.278 12 W CB -0.301 29.168 29.460 0.013 0.000 1.154 12 W HN 0.444 nan 8.180 nan 0.000 0.486 13 A N 0.602 123.548 122.820 0.211 0.000 1.902 13 A HA -0.209 4.108 4.320 -0.005 0.000 0.217 13 A C 2.128 179.718 177.584 0.010 0.000 1.181 13 A CA 1.782 53.875 52.037 0.093 0.000 0.623 13 A CB -1.205 17.861 19.000 0.110 0.000 0.818 13 A HN 0.367 nan 8.150 nan 0.000 0.443 14 L N -0.762 120.472 121.223 0.017 0.000 2.083 14 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 14 L C 2.406 179.243 176.870 -0.055 0.000 1.083 14 L CA 0.915 55.750 54.840 -0.009 0.000 0.752 14 L CB -0.455 41.607 42.059 0.005 0.000 0.899 14 L HN 0.377 nan 8.230 nan 0.000 0.433 15 L N -0.659 120.497 121.223 -0.112 0.000 2.291 15 L HA -0.139 4.198 4.340 -0.005 0.000 0.214 15 L C 2.150 178.885 176.870 -0.225 0.000 1.120 15 L CA 0.787 55.512 54.840 -0.191 0.000 0.799 15 L CB -0.368 41.515 42.059 -0.293 0.000 0.925 15 L HN 0.277 nan 8.230 nan 0.000 0.446 16 E N 0.270 120.337 120.200 -0.222 0.000 2.472 16 E HA -0.125 4.222 4.350 -0.005 0.000 0.200 16 E C 1.935 178.513 176.600 -0.037 0.000 1.046 16 E CA 0.669 56.961 56.400 -0.180 0.000 0.871 16 E CB 0.039 29.660 29.700 -0.131 0.000 0.806 16 E HN 0.478 nan 8.360 nan 0.000 0.533 17 A N 0.676 123.490 122.820 -0.009 0.000 2.195 17 A HA 0.069 4.386 4.320 -0.005 0.000 0.210 17 A C 1.014 178.668 177.584 0.117 0.000 1.165 17 A CA -0.032 52.048 52.037 0.072 0.000 0.806 17 A CB 0.521 19.533 19.000 0.021 0.000 0.847 17 A HN 0.018 nan 8.150 nan 0.000 0.482 18 V N 1.408 121.336 119.914 0.024 0.000 2.372 18 V HA 0.194 4.311 4.120 -0.005 0.000 0.261 18 V C -0.696 175.406 176.094 0.012 0.000 1.055 18 V CA -0.203 62.101 62.300 0.007 0.000 0.930 18 V CB -0.481 31.291 31.823 -0.085 0.000 1.031 18 V HN 0.388 nan 8.190 nan 0.000 0.479 19 Y N 2.469 122.709 120.300 -0.101 0.000 2.334 19 Y HA 0.407 4.954 4.550 -0.005 0.000 0.328 19 Y C 0.417 176.255 175.900 -0.104 0.000 1.130 19 Y CA -1.172 56.869 58.100 -0.098 0.000 1.163 19 Y CB 1.367 39.780 38.460 -0.079 0.000 1.207 19 Y HN 0.635 nan 8.280 nan 0.000 0.471 20 D N 4.955 125.319 120.400 -0.060 0.000 2.428 20 D HA 0.272 4.909 4.640 -0.005 0.000 0.221 20 D C -2.054 174.233 176.300 -0.023 0.000 1.123 20 D CA -2.467 51.484 54.000 -0.082 0.000 0.869 20 D CB 1.448 42.149 40.800 -0.166 0.000 1.032 20 D HN 0.192 nan 8.370 nan 0.000 0.506 21 P HA -0.231 nan 4.420 nan 0.000 0.219 21 P C 1.022 178.321 177.300 -0.002 0.000 1.158 21 P CA 1.325 64.429 63.100 0.007 0.000 0.895 21 P CB 0.291 31.986 31.700 -0.007 0.000 0.792 22 E N -1.127 119.059 120.200 -0.022 0.000 2.097 22 E HA -0.163 4.184 4.350 -0.005 0.000 0.196 22 E C 1.549 178.145 176.600 -0.005 0.000 1.000 22 E CA 1.033 57.425 56.400 -0.014 0.000 0.804 22 E CB -0.338 29.345 29.700 -0.029 0.000 0.740 22 E HN 0.253 nan 8.360 nan 0.000 0.454 23 L N -1.403 119.803 121.223 -0.029 0.000 2.766 23 L HA 0.256 4.593 4.340 -0.005 0.000 0.242 23 L C 1.070 177.909 176.870 -0.052 0.000 1.136 23 L CA 0.160 54.972 54.840 -0.046 0.000 0.933 23 L CB 0.843 42.864 42.059 -0.064 0.000 1.241 23 L HN 0.246 nan 8.230 nan 0.000 0.522 24 G N 1.270 110.074 108.800 0.006 0.000 2.225 24 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.267 24 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.267 24 G C -0.388 174.590 174.900 0.130 0.000 1.024 24 G CA 0.348 45.511 45.100 0.106 0.000 0.784 24 G HN 0.160 nan 8.290 nan 0.000 0.507 25 L N 0.455 121.589 121.223 -0.148 0.000 2.327 25 L HA 0.568 4.905 4.340 -0.005 0.000 0.258 25 L C 0.361 176.651 176.870 -0.967 0.000 1.024 25 L CA -0.966 53.563 54.840 -0.519 0.000 0.825 25 L CB 1.537 43.424 42.059 -0.287 0.000 1.386 25 L HN 0.317 nan 8.230 nan 0.000 0.417 26 D N 0.272 119.948 120.400 -1.208 0.000 2.358 26 D HA 0.088 4.725 4.640 -0.005 0.000 0.244 26 D C 1.221 177.255 176.300 -0.444 0.000 1.163 26 D CA -0.162 53.325 54.000 -0.855 0.000 0.945 26 D CB 1.594 42.018 40.800 -0.627 0.000 1.152 26 D HN 0.382 nan 8.370 nan 0.000 0.451 27 V N -0.590 119.118 119.914 -0.344 0.000 2.490 27 V HA -0.203 3.914 4.120 -0.005 0.000 0.250 27 V C 2.166 178.098 176.094 -0.270 0.000 1.061 27 V CA 1.011 63.140 62.300 -0.286 0.000 1.064 27 V CB -0.835 30.827 31.823 -0.269 0.000 0.670 27 V HN 0.487 nan 8.190 nan 0.000 0.461 28 V N 1.408 121.114 119.914 -0.348 0.000 2.307 28 V HA -0.160 3.957 4.120 -0.005 0.000 0.245 28 V C 2.614 178.604 176.094 -0.175 0.000 1.045 28 V CA 2.413 64.467 62.300 -0.409 0.000 1.024 28 V CB -1.006 30.395 31.823 -0.703 0.000 0.651 28 V HN 0.574 nan 8.190 nan 0.000 0.449 29 N N -0.028 118.578 118.700 -0.158 0.000 2.396 29 N HA 0.009 4.746 4.740 -0.005 0.000 0.180 29 N C 1.654 177.170 175.510 0.011 0.000 1.028 29 N CA 0.893 53.910 53.050 -0.055 0.000 0.893 29 N CB -0.072 38.358 38.487 -0.095 0.000 0.967 29 N HN 0.402 nan 8.380 nan 0.000 0.440 30 L N -0.219 120.995 121.223 -0.015 0.000 2.395 30 L HA 0.057 4.393 4.340 -0.005 0.000 0.218 30 L C 1.145 178.231 176.870 0.360 0.000 1.130 30 L CA 0.417 55.333 54.840 0.125 0.000 0.826 30 L CB -0.280 41.752 42.059 -0.045 0.000 0.941 30 L HN 0.200 nan 8.230 nan 0.000 0.451 31 G N -0.107 108.836 108.800 0.240 0.000 2.137 31 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.237 31 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.237 31 G C 0.677 175.817 174.900 0.400 0.000 1.002 31 G CA 0.214 45.532 45.100 0.363 0.000 0.702 31 G HN 0.318 nan 8.290 nan 0.000 0.515 32 L N -0.181 121.093 121.223 0.085 0.000 2.492 32 L HA 0.246 4.583 4.340 -0.005 0.000 0.223 32 L C 0.984 177.709 176.870 -0.242 0.000 1.132 32 L CA 0.167 54.898 54.840 -0.182 0.000 0.850 32 L CB -0.086 41.765 42.059 -0.347 0.000 0.966 32 L HN 0.195 nan 8.230 nan 0.000 0.454 33 I N -0.356 120.178 120.570 -0.060 0.000 2.312 33 I HA 0.012 4.179 4.170 -0.005 0.000 0.291 33 I C 0.777 177.066 176.117 0.287 0.000 1.031 33 I CA 0.193 61.490 61.300 -0.004 0.000 1.293 33 I CB 0.398 38.366 38.000 -0.053 0.000 1.403 33 I HN 0.146 nan 8.210 nan 0.000 0.484 34 Y N 2.640 122.983 120.300 0.071 0.000 2.436 34 Y HA 0.055 4.601 4.550 -0.006 0.000 0.288 34 Y C 0.618 176.591 175.900 0.121 0.000 1.112 34 Y CA -0.319 57.842 58.100 0.101 0.000 1.220 34 Y CB 0.875 39.379 38.460 0.074 0.000 1.073 34 Y HN 0.486 nan 8.280 nan 0.000 0.552 35 D N -0.150 120.415 120.400 0.275 0.000 2.837 35 D HA 0.371 5.008 4.640 -0.005 0.000 0.220 35 D C -2.153 174.271 176.300 0.207 0.000 1.236 35 D CA -0.416 53.732 54.000 0.246 0.000 0.838 35 D CB 2.212 43.196 40.800 0.306 0.000 1.647 35 D HN -0.087 nan 8.370 nan 0.000 0.486 36 L N 3.672 125.032 121.223 0.229 0.000 2.476 36 L HA 0.740 5.077 4.340 -0.005 0.000 0.269 36 L C -1.919 175.071 176.870 0.200 0.000 0.965 36 L CA -0.552 54.413 54.840 0.208 0.000 0.845 36 L CB 1.877 44.090 42.059 0.258 0.000 1.259 36 L HN 0.299 nan 8.230 nan 0.000 0.403 37 V N 5.516 125.560 119.914 0.217 0.000 2.612 37 V HA 0.551 4.668 4.120 -0.005 0.000 0.301 37 V C -0.871 175.306 176.094 0.139 0.000 1.059 37 V CA -0.657 61.743 62.300 0.167 0.000 0.886 37 V CB 2.169 34.090 31.823 0.164 0.000 1.007 37 V HN 0.459 nan 8.190 nan 0.000 0.426 38 V N 4.472 124.443 119.914 0.095 0.000 2.357 38 V HA 0.560 4.677 4.120 -0.005 0.000 0.284 38 V C -0.182 175.945 176.094 0.055 0.000 1.018 38 V CA -0.341 62.004 62.300 0.076 0.000 0.841 38 V CB 1.608 33.471 31.823 0.067 0.000 0.991 38 V HN 0.993 nan 8.190 nan 0.000 0.437 39 E N 5.451 125.681 120.200 0.050 0.000 2.908 39 E HA 0.276 4.623 4.350 -0.005 0.000 0.291 39 E C -2.801 173.818 176.600 0.032 0.000 1.154 39 E CA -1.655 54.765 56.400 0.034 0.000 0.784 39 E CB 1.880 31.596 29.700 0.027 0.000 1.500 39 E HN 0.470 nan 8.360 nan 0.000 0.382 40 P HA -0.075 nan 4.420 nan 0.000 0.266 40 P C -1.792 175.520 177.300 0.021 0.000 1.186 40 P CA -0.579 62.536 63.100 0.026 0.000 0.767 40 P CB 0.192 31.905 31.700 0.022 0.000 0.820 41 P HA 0.068 nan 4.420 nan 0.000 0.258 41 P C 0.040 177.357 177.300 0.028 0.000 1.403 41 P CA 0.666 63.779 63.100 0.022 0.000 0.826 41 P CB 0.531 32.241 31.700 0.017 0.000 1.414 42 R N 0.343 120.864 120.500 0.035 0.000 2.803 42 R HA 0.714 5.051 4.340 -0.005 0.000 0.276 42 R C -1.384 174.955 176.300 0.064 0.000 0.978 42 R CA -0.684 55.445 56.100 0.048 0.000 0.939 42 R CB 2.051 32.382 30.300 0.051 0.000 1.179 42 R HN -0.036 nan 8.270 nan 0.000 0.472 43 A N 2.848 125.715 122.820 0.078 0.000 2.374 43 A HA 0.461 4.778 4.320 -0.005 0.000 0.305 43 A C -2.061 175.606 177.584 0.139 0.000 1.053 43 A CA -0.505 51.587 52.037 0.093 0.000 0.726 43 A CB 1.180 20.213 19.000 0.055 0.000 1.229 43 A HN 0.718 nan 8.150 nan 0.000 0.431 44 Y N 1.902 122.215 120.300 0.023 0.000 2.425 44 Y HA 0.647 5.193 4.550 -0.005 0.000 0.344 44 Y C -1.192 174.726 175.900 0.030 0.000 0.969 44 Y CA -0.909 57.204 58.100 0.021 0.000 1.052 44 Y CB 1.948 40.421 38.460 0.022 0.000 1.215 44 Y HN 0.847 nan 8.280 nan 0.000 0.451 45 V N 7.802 127.293 119.914 -0.705 0.000 2.733 45 V HA 0.632 4.748 4.120 -0.005 0.000 0.306 45 V C -1.302 174.354 176.094 -0.730 0.000 1.084 45 V CA -0.589 61.399 62.300 -0.520 0.000 0.905 45 V CB 1.703 33.384 31.823 -0.237 0.000 1.010 45 V HN 1.001 nan 8.190 nan 0.000 0.424 49 L N 1.401 122.456 121.223 -0.281 0.000 2.303 49 L HA 0.514 4.851 4.340 -0.005 0.000 0.266 49 L C 2.012 178.715 176.870 -0.278 0.000 1.011 49 L CA -0.676 54.023 54.840 -0.234 0.000 0.818 49 L CB 1.995 44.035 42.059 -0.033 0.000 1.326 49 L HN 1.006 nan 8.230 nan 0.000 0.435 50 T N -3.976 110.304 114.554 -0.458 0.000 2.995 50 T HA -0.035 4.312 4.350 -0.005 0.000 0.269 50 T C 0.708 175.384 174.700 -0.040 0.000 1.091 50 T CA 0.841 62.603 62.100 -0.563 0.000 1.128 50 T CB -0.470 68.005 68.868 -0.653 0.000 0.891 50 T HN 0.713 nan 8.240 nan 0.000 0.492 51 T N 0.619 115.172 114.554 -0.001 0.000 2.885 51 T HA 0.623 4.970 4.350 -0.005 0.000 0.285 51 T C -3.157 171.543 174.700 0.000 0.000 1.019 51 T CA -2.228 59.893 62.100 0.035 0.000 1.010 51 T CB 2.064 70.935 68.868 0.005 0.000 1.022 51 T HN -0.017 nan 8.240 nan 0.000 0.466 52 P HA 0.493 nan 4.420 nan 0.000 0.271 52 P C 0.378 177.378 177.300 -0.499 0.000 1.216 52 P CA 0.452 63.243 63.100 -0.515 0.000 0.776 52 P CB 0.449 31.944 31.700 -0.342 0.000 0.881 53 G N 1.633 109.907 108.800 -0.877 0.000 2.770 53 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.686 53 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.686 53 G C -0.811 174.156 174.900 0.112 0.000 1.180 53 G CA -0.978 43.954 45.100 -0.281 0.000 0.767 53 G HN 0.675 nan 8.290 nan 0.000 0.646 54 C N 4.008 123.414 119.300 0.177 0.000 2.514 54 C HA 0.700 5.157 4.460 -0.005 0.000 0.392 54 C C -0.401 174.643 174.990 0.089 0.000 1.294 54 C CA -0.644 58.487 59.018 0.188 0.000 1.957 54 C CB 0.429 28.257 27.740 0.146 0.000 2.541 54 C HN 0.818 nan 8.230 nan 0.000 0.569 55 P HA 0.257 nan 4.420 nan 0.000 0.278 55 P C 0.602 177.930 177.300 0.046 0.000 1.258 55 P CA -0.426 62.696 63.100 0.036 0.000 0.811 55 P CB 0.844 32.548 31.700 0.008 0.000 1.063 56 L N -0.391 120.864 121.223 0.053 0.000 2.079 56 L HA -0.149 4.188 4.340 -0.005 0.000 0.210 56 L C 1.124 178.069 176.870 0.125 0.000 1.081 56 L CA 1.576 56.458 54.840 0.069 0.000 0.752 56 L CB -0.741 41.352 42.059 0.057 0.000 0.896 56 L HN 0.564 nan 8.230 nan 0.000 0.433 57 H N -0.819 118.248 119.070 -0.005 0.000 2.924 57 H HA 0.222 4.775 4.556 -0.005 0.000 0.333 57 H C -1.205 174.112 175.328 -0.019 0.000 0.979 57 H CA -1.473 54.568 56.048 -0.012 0.000 1.326 57 H CB 0.950 30.705 29.762 -0.013 0.000 1.600 57 H HN -0.137 nan 8.280 nan 0.000 0.520 58 D N 3.177 123.441 120.400 -0.227 0.000 2.608 58 D HA 0.097 4.734 4.640 -0.005 0.000 0.224 58 D C 0.404 176.406 176.300 -0.497 0.000 1.123 58 D CA 0.341 54.170 54.000 -0.285 0.000 1.030 58 D CB 0.250 40.962 40.800 -0.146 0.000 1.093 58 D HN 0.535 nan 8.370 nan 0.000 0.497 59 S N 1.594 116.892 115.700 -0.669 0.000 2.368 59 S HA -0.172 4.295 4.470 -0.005 0.000 0.225 59 S C 1.691 176.136 174.600 -0.257 0.000 1.030 59 S CA 0.321 58.206 58.200 -0.525 0.000 0.999 59 S CB -0.086 62.919 63.200 -0.326 0.000 0.844 59 S HN 0.429 nan 8.310 nan 0.000 0.459 60 L N 1.990 123.082 121.223 -0.219 0.000 2.042 60 L HA -0.025 4.312 4.340 -0.005 0.000 0.210 60 L C 2.432 179.199 176.870 -0.173 0.000 1.076 60 L CA 1.917 56.652 54.840 -0.176 0.000 0.749 60 L CB -1.461 40.487 42.059 -0.185 0.000 0.893 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 G N -1.573 107.116 108.800 -0.186 0.000 2.418 61 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.217 61 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.217 61 G C 1.503 176.326 174.900 -0.128 0.000 1.158 61 G CA 0.892 45.894 45.100 -0.163 0.000 0.771 61 G HN 0.424 nan 8.290 nan 0.000 0.545 62 E N 1.249 121.374 120.200 -0.124 0.000 2.077 62 E HA 0.019 4.366 4.350 -0.005 0.000 0.193 62 E C 2.637 179.199 176.600 -0.062 0.000 0.989 62 E CA 1.509 57.866 56.400 -0.071 0.000 0.800 62 E CB -0.646 29.030 29.700 -0.039 0.000 0.746 62 E HN 0.274 nan 8.360 nan 0.000 0.452 63 A N 0.058 122.831 122.820 -0.079 0.000 1.933 63 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 63 A C 2.480 180.023 177.584 -0.068 0.000 1.175 63 A CA 1.532 53.531 52.037 -0.062 0.000 0.628 63 A CB -0.630 18.332 19.000 -0.064 0.000 0.814 63 A HN 0.202 nan 8.150 nan 0.000 0.444 64 V N -0.186 119.673 119.914 -0.093 0.000 2.427 64 V HA -0.244 3.873 4.120 -0.005 0.000 0.248 64 V C 2.593 178.641 176.094 -0.076 0.000 1.051 64 V CA 2.093 64.333 62.300 -0.099 0.000 1.048 64 V CB -0.797 30.947 31.823 -0.133 0.000 0.666 64 V HN 0.517 nan 8.190 nan 0.000 0.456 65 R N -0.329 120.130 120.500 -0.069 0.000 2.080 65 R HA -0.208 4.129 4.340 -0.005 0.000 0.236 65 R C 2.503 178.784 176.300 -0.032 0.000 1.137 65 R CA 1.999 58.070 56.100 -0.048 0.000 0.943 65 R CB -0.371 29.906 30.300 -0.038 0.000 0.846 65 R HN 0.603 nan 8.270 nan 0.000 0.431 66 Q N -0.249 119.534 119.800 -0.029 0.000 2.061 66 Q HA -0.178 4.159 4.340 -0.005 0.000 0.204 66 Q C 2.230 178.219 176.000 -0.019 0.000 0.984 66 Q CA 1.692 57.483 55.803 -0.019 0.000 0.846 66 Q CB -0.241 28.487 28.738 -0.017 0.000 0.902 66 Q HN 0.379 nan 8.270 nan 0.000 0.421 67 A N 0.996 123.799 122.820 -0.028 0.000 1.917 67 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 67 A C 2.041 179.615 177.584 -0.016 0.000 1.182 67 A CA 1.399 53.421 52.037 -0.025 0.000 0.633 67 A CB -0.704 18.271 19.000 -0.041 0.000 0.819 67 A HN 0.314 nan 8.150 nan 0.000 0.448 68 L N -0.491 120.720 121.223 -0.019 0.000 2.313 68 L HA -0.018 4.319 4.340 -0.005 0.000 0.214 68 L C 1.817 178.688 176.870 0.002 0.000 1.119 68 L CA 0.733 55.570 54.840 -0.005 0.000 0.809 68 L CB -0.172 41.881 42.059 -0.010 0.000 0.933 68 L HN 0.214 nan 8.230 nan 0.000 0.449 69 S N -0.257 115.441 115.700 -0.003 0.000 2.803 69 S HA 0.053 4.520 4.470 -0.005 0.000 0.226 69 S C 1.606 176.208 174.600 0.004 0.000 0.962 69 S CA 0.381 58.581 58.200 0.001 0.000 0.968 69 S CB -0.244 62.955 63.200 -0.002 0.000 0.786 69 S HN 0.280 nan 8.310 nan 0.000 0.527 70 R N 0.013 120.516 120.500 0.005 0.000 2.487 70 R HA 0.320 4.657 4.340 -0.005 0.000 0.272 70 R C 0.030 176.337 176.300 0.012 0.000 0.928 70 R CA -0.103 56.001 56.100 0.007 0.000 1.077 70 R CB 0.098 30.400 30.300 0.004 0.000 1.265 70 R HN 0.344 nan 8.270 nan 0.000 0.537 71 L N 3.649 124.881 121.223 0.016 0.000 2.483 71 L HA 0.095 4.432 4.340 -0.005 0.000 0.275 71 L C -1.674 175.208 176.870 0.020 0.000 1.220 71 L CA -1.189 53.664 54.840 0.022 0.000 0.833 71 L CB 0.149 42.225 42.059 0.028 0.000 1.102 71 L HN -0.128 nan 8.230 nan 0.000 0.490 72 P HA 0.005 nan 4.420 nan 0.000 0.260 72 P C 0.448 177.759 177.300 0.018 0.000 1.207 72 P CA 0.493 63.604 63.100 0.017 0.000 0.780 72 P CB 0.429 32.140 31.700 0.018 0.000 0.789 73 G N 1.933 110.742 108.800 0.015 0.000 2.248 73 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.263 73 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.263 73 G C -0.311 174.599 174.900 0.018 0.000 1.082 73 G CA -0.367 44.742 45.100 0.015 0.000 0.863 73 G HN 0.535 nan 8.290 nan 0.000 0.495 74 V N -0.380 119.544 119.914 0.018 0.000 2.447 74 V HA 0.537 4.654 4.120 -0.005 0.000 0.292 74 V C 0.515 176.619 176.094 0.017 0.000 1.021 74 V CA -0.335 61.977 62.300 0.020 0.000 0.850 74 V CB 1.653 33.490 31.823 0.023 0.000 1.005 74 V HN 0.310 nan 8.190 nan 0.000 0.426 75 E N 2.010 122.220 120.200 0.017 0.000 2.465 75 E HA 0.143 4.490 4.350 -0.005 0.000 0.209 75 E C 0.415 177.024 176.600 0.016 0.000 0.951 75 E CA 0.271 56.679 56.400 0.014 0.000 0.997 75 E CB 0.644 30.352 29.700 0.012 0.000 1.025 75 E HN 0.835 nan 8.360 nan 0.000 0.500 76 E N 0.498 120.711 120.200 0.021 0.000 2.235 76 E HA 0.404 4.751 4.350 -0.005 0.000 0.252 76 E C -0.847 175.772 176.600 0.033 0.000 0.886 76 E CA -0.599 55.816 56.400 0.025 0.000 0.767 76 E CB 1.932 31.648 29.700 0.028 0.000 1.205 76 E HN -0.235 nan 8.360 nan 0.000 0.421 77 V N 2.721 122.649 119.914 0.024 0.000 2.398 77 V HA 0.274 4.391 4.120 -0.005 0.000 0.286 77 V C 0.020 176.123 176.094 0.016 0.000 1.026 77 V CA -0.668 61.644 62.300 0.020 0.000 0.868 77 V CB 1.467 33.289 31.823 -0.001 0.000 0.982 77 V HN 0.730 nan 8.190 nan 0.000 0.443 78 E N 3.566 123.785 120.200 0.031 0.000 2.133 78 E HA 0.550 4.897 4.350 -0.005 0.000 0.274 78 E C -1.594 174.938 176.600 -0.114 0.000 0.930 78 E CA -0.465 55.949 56.400 0.024 0.000 0.770 78 E CB 1.916 31.718 29.700 0.170 0.000 1.104 78 E HN 0.499 nan 8.360 nan 0.000 0.403 79 V N 5.430 125.271 119.914 -0.122 0.000 2.304 79 V HA 0.202 4.319 4.120 -0.005 0.000 0.278 79 V C -0.472 175.514 176.094 -0.181 0.000 1.018 79 V CA -0.791 61.390 62.300 -0.198 0.000 0.814 79 V CB 1.181 32.913 31.823 -0.151 0.000 1.021 79 V HN 0.614 nan 8.190 nan 0.000 0.440 80 E N 3.449 123.503 120.200 -0.244 0.000 2.167 80 E HA 0.367 4.714 4.350 -0.005 0.000 0.284 80 E C -0.599 175.886 176.600 -0.191 0.000 1.016 80 E CA -0.330 55.981 56.400 -0.147 0.000 0.817 80 E CB 2.236 31.909 29.700 -0.045 0.000 1.080 80 E HN 0.359 nan 8.360 nan 0.000 0.397 81 V N 3.622 123.416 119.914 -0.200 0.000 2.333 81 V HA 0.254 4.371 4.120 -0.005 0.000 0.274 81 V C 0.563 176.426 176.094 -0.386 0.000 1.028 81 V CA -0.333 61.780 62.300 -0.311 0.000 0.851 81 V CB 1.343 32.980 31.823 -0.309 0.000 1.000 81 V HN 0.585 nan 8.190 nan 0.000 0.456 82 T N 3.595 117.905 114.554 -0.406 0.000 2.940 82 T HA 0.653 4.999 4.350 -0.005 0.000 0.288 82 T C -0.324 174.060 174.700 -0.527 0.000 1.045 82 T CA -0.291 61.604 62.100 -0.342 0.000 1.018 82 T CB 1.220 70.066 68.868 -0.037 0.000 1.151 82 T HN 0.322 nan 8.240 nan 0.000 0.529 83 F N 0.837 120.847 119.950 0.100 0.000 2.764 83 F HA 0.458 4.984 4.527 -0.002 0.000 0.310 83 F C 0.624 176.532 175.800 0.180 0.000 1.124 83 F CA -0.561 57.516 58.000 0.128 0.000 1.252 83 F CB 0.612 39.662 39.000 0.083 0.000 1.010 83 F HN 0.445 nan 8.300 nan 0.000 0.518 84 E N 2.715 123.096 120.200 0.302 0.000 2.220 84 E HA 0.275 4.622 4.350 -0.005 0.000 0.256 84 E C -2.449 174.278 176.600 0.212 0.000 0.881 84 E CA -1.988 54.555 56.400 0.237 0.000 0.766 84 E CB 2.091 31.886 29.700 0.159 0.000 1.187 84 E HN -0.064 nan 8.360 nan 0.000 0.419 85 P HA 0.195 nan 4.420 nan 0.000 0.274 85 P C -2.633 174.851 177.300 0.306 0.000 1.237 85 P CA -1.595 61.580 63.100 0.124 0.000 0.793 85 P CB 0.209 31.898 31.700 -0.017 0.000 0.977 86 P HA 0.043 nan 4.420 nan 0.000 0.276 86 P C -0.540 176.977 177.300 0.361 0.000 1.235 86 P CA -0.191 63.107 63.100 0.330 0.000 0.772 86 P CB 0.527 32.353 31.700 0.210 0.000 0.871 87 W N 4.520 125.969 121.300 0.248 0.000 2.150 87 W HA 0.332 4.987 4.660 -0.007 0.000 0.341 87 W C -0.017 176.581 176.519 0.132 0.000 1.276 87 W CA 1.030 58.503 57.345 0.213 0.000 1.238 87 W CB 0.831 30.398 29.460 0.178 0.000 1.128 87 W HN 0.509 nan 8.180 nan 0.000 0.581 88 T N 2.132 116.262 114.554 -0.707 0.000 2.843 88 T HA 0.288 4.635 4.350 -0.005 0.000 0.302 88 T C 0.429 174.213 174.700 -1.526 0.000 1.232 88 T CA -0.883 60.756 62.100 -0.769 0.000 1.009 88 T CB 0.997 69.657 68.868 -0.348 0.000 1.254 88 T HN 0.506 nan 8.240 nan 0.000 0.504 89 L N 0.950 121.630 121.223 -0.904 0.000 2.349 89 L HA 0.050 4.387 4.340 -0.005 0.000 0.220 89 L C 3.003 179.684 176.870 -0.315 0.000 1.130 89 L CA 1.295 55.831 54.840 -0.508 0.000 0.791 89 L CB -0.843 41.140 42.059 -0.126 0.000 0.918 89 L HN 0.935 nan 8.230 nan 0.000 0.444 90 A N 0.177 122.794 122.820 -0.338 0.000 2.125 90 A HA -0.154 4.163 4.320 -0.005 0.000 0.219 90 A C 2.345 179.836 177.584 -0.156 0.000 1.156 90 A CA 1.093 53.018 52.037 -0.186 0.000 0.671 90 A CB -0.403 18.500 19.000 -0.161 0.000 0.794 90 A HN 0.364 nan 8.150 nan 0.000 0.459 91 R N -0.720 119.613 120.500 -0.278 0.000 2.299 91 R HA 0.202 4.539 4.340 -0.005 0.000 0.197 91 R C -0.069 176.274 176.300 0.071 0.000 0.971 91 R CA -0.205 55.835 56.100 -0.101 0.000 1.030 91 R CB -0.270 29.951 30.300 -0.131 0.000 0.932 91 R HN 0.444 nan 8.270 nan 0.000 0.477 92 L N 1.547 122.817 121.223 0.078 0.000 2.483 92 L HA -0.010 4.326 4.340 -0.005 0.000 0.275 92 L C 0.977 177.914 176.870 0.111 0.000 1.220 92 L CA -0.050 54.886 54.840 0.159 0.000 0.833 92 L CB 0.482 42.655 42.059 0.189 0.000 1.102 92 L HN 0.168 nan 8.230 nan 0.000 0.490 93 S N 0.334 116.097 115.700 0.104 0.000 2.645 93 S HA 0.069 4.536 4.470 -0.005 0.000 0.266 93 S C 0.750 175.391 174.600 0.069 0.000 1.258 93 S CA -0.571 57.682 58.200 0.088 0.000 0.990 93 S CB 1.542 64.796 63.200 0.089 0.000 0.967 93 S HN 0.650 nan 8.310 nan 0.000 0.556 94 E N 0.918 121.155 120.200 0.061 0.000 2.110 94 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 94 E C 1.892 178.516 176.600 0.041 0.000 0.988 94 E CA 1.694 58.125 56.400 0.051 0.000 0.804 94 E CB -0.262 29.464 29.700 0.044 0.000 0.745 94 E HN 0.791 nan 8.360 nan 0.000 0.458 95 K N -0.574 119.848 120.400 0.037 0.000 2.148 95 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 95 K C 1.903 178.505 176.600 0.002 0.000 1.050 95 K CA 1.087 57.388 56.287 0.023 0.000 0.942 95 K CB -0.165 32.352 32.500 0.027 0.000 0.724 95 K HN 0.152 nan 8.250 nan 0.000 0.446 96 A N 2.217 125.039 122.820 0.005 0.000 1.854 96 A HA -0.163 4.153 4.320 -0.005 0.000 0.214 96 A C 2.028 179.580 177.584 -0.054 0.000 1.192 96 A CA 1.474 53.493 52.037 -0.029 0.000 0.611 96 A CB -0.540 18.462 19.000 0.004 0.000 0.832 96 A HN 0.539 nan 8.150 nan 0.000 0.442 97 R N -0.516 119.993 120.500 0.014 0.000 2.237 97 R HA -0.001 4.336 4.340 -0.005 0.000 0.219 97 R C 2.081 178.386 176.300 0.009 0.000 1.080 97 R CA 1.308 57.437 56.100 0.048 0.000 0.995 97 R CB -0.371 30.020 30.300 0.150 0.000 0.875 97 R HN 0.485 nan 8.270 nan 0.000 0.462 98 R N 1.284 121.783 120.500 -0.001 0.000 2.119 98 R HA 0.072 4.409 4.340 -0.005 0.000 0.222 98 R C 1.799 178.077 176.300 -0.037 0.000 1.088 98 R CA 0.859 56.958 56.100 -0.002 0.000 0.984 98 R CB -0.021 30.284 30.300 0.008 0.000 0.884 98 R HN 0.282 nan 8.270 nan 0.000 0.447 99 L N 0.208 121.389 121.223 -0.070 0.000 2.418 99 L HA 0.040 4.377 4.340 -0.005 0.000 0.218 99 L C 1.452 178.220 176.870 -0.172 0.000 1.125 99 L CA 0.429 55.214 54.840 -0.091 0.000 0.835 99 L CB 0.120 42.133 42.059 -0.077 0.000 0.953 99 L HN 0.196 nan 8.230 nan 0.000 0.454 100 L N -0.396 120.653 121.223 -0.289 0.000 2.667 100 L HA 0.294 4.631 4.340 -0.005 0.000 0.232 100 L C 1.366 177.975 176.870 -0.436 0.000 1.138 100 L CA 0.171 54.672 54.840 -0.565 0.000 0.921 100 L CB 0.026 41.358 42.059 -1.211 0.000 1.180 100 L HN 0.365 nan 8.230 nan 0.000 0.487 101 G N -0.641 108.081 108.800 -0.130 0.000 2.203 101 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.263 101 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.263 101 G C -0.086 174.971 174.900 0.262 0.000 1.012 101 G CA 0.084 45.215 45.100 0.052 0.000 0.749 101 G HN 0.216 nan 8.290 nan 0.000 0.512 102 W N 0.000 121.312 121.300 0.021 0.000 2.388 102 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 102 W CA 0.000 57.355 57.345 0.016 0.000 1.226 102 W CB 0.000 29.473 29.460 0.021 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535