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 2pjs_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVRRVVANIA TPEPARAQAF YGDILGXPVA XDHGWIVTHA SPLEAHAQVS DATA SEQUENCE FAREGGSGTD VPDLSIEVDN FDEVHARILK AGLPIEYGPV TEAWGVQRLF DATA SEQUENCE LRDPFGKLIN ILS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 V N 2.472 122.403 119.914 0.028 0.000 2.432 3 V HA 0.272 4.393 4.120 0.000 0.000 0.271 3 V C 1.307 177.416 176.094 0.024 0.000 1.046 3 V CA 0.081 62.398 62.300 0.028 0.000 0.945 3 V CB 0.854 32.700 31.823 0.038 0.000 0.992 3 V HN 0.535 nan 8.190 nan 0.000 0.471 4 R N 3.285 123.794 120.500 0.015 0.000 2.128 4 R HA 0.313 4.653 4.340 0.000 0.000 0.211 4 R C 0.486 176.787 176.300 0.002 0.000 1.067 4 R CA 0.513 56.616 56.100 0.005 0.000 1.010 4 R CB 0.366 30.666 30.300 0.001 0.000 0.922 4 R HN 0.545 nan 8.270 nan 0.000 0.457 5 R N -0.132 120.372 120.500 0.007 0.000 2.643 5 R HA 0.386 4.726 4.340 0.000 0.000 0.269 5 R C -1.733 174.572 176.300 0.009 0.000 1.037 5 R CA -0.604 55.498 56.100 0.003 0.000 0.894 5 R CB 2.915 33.210 30.300 -0.007 0.000 1.238 5 R HN -0.160 nan 8.270 nan 0.000 0.459 6 V N 2.768 122.686 119.914 0.008 0.000 2.444 6 V HA 0.478 4.598 4.120 0.000 0.000 0.294 6 V C -0.706 175.382 176.094 -0.009 0.000 1.022 6 V CA -0.724 61.579 62.300 0.006 0.000 0.850 6 V CB 1.956 33.787 31.823 0.014 0.000 0.992 6 V HN 0.435 nan 8.190 nan 0.000 0.426 7 V N 3.926 123.830 119.914 -0.017 0.000 2.483 7 V HA 0.728 4.848 4.120 0.000 0.000 0.297 7 V C 0.438 176.506 176.094 -0.042 0.000 1.027 7 V CA -0.716 61.563 62.300 -0.034 0.000 0.855 7 V CB 1.796 33.592 31.823 -0.045 0.000 0.995 7 V HN 0.973 nan 8.190 nan 0.000 0.424 8 A N 4.742 127.530 122.820 -0.053 0.000 2.407 8 A HA 0.583 4.903 4.320 0.000 0.000 0.248 8 A C 0.084 177.614 177.584 -0.089 0.000 1.082 8 A CA -0.310 51.689 52.037 -0.064 0.000 0.785 8 A CB 0.132 19.091 19.000 -0.068 0.000 1.020 8 A HN 0.812 nan 8.150 nan 0.000 0.489 9 N N 1.266 119.915 118.700 -0.085 0.000 2.342 9 N HA 0.448 5.188 4.740 0.000 0.000 0.293 9 N C -1.273 174.157 175.510 -0.133 0.000 1.026 9 N CA -0.164 52.822 53.050 -0.107 0.000 0.857 9 N CB 1.796 40.247 38.487 -0.060 0.000 1.256 9 N HN 0.546 nan 8.380 nan 0.000 0.484 10 I N 1.423 121.865 120.570 -0.214 0.000 2.339 10 I HA 0.318 4.488 4.170 0.000 0.000 0.290 10 I C 0.496 176.434 176.117 -0.299 0.000 0.994 10 I CA -0.838 60.294 61.300 -0.279 0.000 1.191 10 I CB 1.411 39.156 38.000 -0.426 0.000 1.343 10 I HN 0.420 nan 8.210 nan 0.000 0.458 11 A N 4.701 127.405 122.820 -0.194 0.000 2.409 11 A HA 0.577 4.897 4.320 0.000 0.000 0.267 11 A C 0.070 177.557 177.584 -0.162 0.000 1.127 11 A CA 0.074 52.033 52.037 -0.131 0.000 0.795 11 A CB 0.483 19.449 19.000 -0.057 0.000 1.061 11 A HN 0.692 nan 8.150 nan 0.000 0.502 12 T N 2.388 116.869 114.554 -0.122 0.000 3.012 12 T HA 0.532 4.883 4.350 0.000 0.000 0.330 12 T C -2.328 172.389 174.700 0.027 0.000 1.321 12 T CA -0.728 61.346 62.100 -0.042 0.000 1.067 12 T CB 1.319 70.115 68.868 -0.120 0.000 1.235 12 T HN 0.298 nan 8.240 nan 0.000 0.479 13 P HA 0.117 nan 4.420 nan 0.000 0.222 13 P C -0.138 177.213 177.300 0.085 0.000 1.147 13 P CA 0.823 63.965 63.100 0.070 0.000 0.790 13 P CB 0.274 32.016 31.700 0.070 0.000 0.780 14 E N -1.436 118.834 120.200 0.116 0.000 2.621 14 E HA 0.211 4.562 4.350 0.000 0.000 0.263 14 E C -2.259 174.445 176.600 0.174 0.000 1.033 14 E CA -2.332 54.146 56.400 0.129 0.000 0.778 14 E CB 0.359 30.134 29.700 0.125 0.000 1.426 14 E HN -0.112 nan 8.360 nan 0.000 0.394 15 P HA -0.153 nan 4.420 nan 0.000 0.218 15 P C 0.872 178.294 177.300 0.203 0.000 1.146 15 P CA 1.533 64.699 63.100 0.110 0.000 0.813 15 P CB 0.317 32.036 31.700 0.032 0.000 0.778 16 A N -0.089 122.832 122.820 0.169 0.000 2.070 16 A HA -0.204 4.117 4.320 0.000 0.000 0.220 16 A C 2.111 179.814 177.584 0.199 0.000 1.159 16 A CA 1.207 53.344 52.037 0.166 0.000 0.656 16 A CB -0.920 18.146 19.000 0.111 0.000 0.800 16 A HN 0.140 nan 8.150 nan 0.000 0.453 17 R N -0.552 120.087 120.500 0.231 0.000 2.237 17 R HA -0.019 4.321 4.340 0.000 0.000 0.219 17 R C 2.158 178.578 176.300 0.201 0.000 1.080 17 R CA 0.790 56.987 56.100 0.162 0.000 0.995 17 R CB -0.335 30.026 30.300 0.103 0.000 0.875 17 R HN 0.525 nan 8.270 nan 0.000 0.462 18 A N 0.822 123.913 122.820 0.451 0.000 2.014 18 A HA -0.190 4.130 4.320 0.000 0.000 0.218 18 A C 2.068 179.793 177.584 0.235 0.000 1.163 18 A CA 0.974 53.302 52.037 0.485 0.000 0.652 18 A CB -0.197 19.059 19.000 0.427 0.000 0.808 18 A HN 0.184 nan 8.150 nan 0.000 0.449 19 Q N 0.404 120.333 119.800 0.216 0.000 2.135 19 Q HA -0.088 4.253 4.340 0.000 0.000 0.204 19 Q C 1.917 177.975 176.000 0.097 0.000 0.981 19 Q CA 2.134 58.042 55.803 0.174 0.000 0.856 19 Q CB -0.642 28.226 28.738 0.216 0.000 0.902 19 Q HN 0.546 nan 8.270 nan 0.000 0.425 20 A N -1.003 121.870 122.820 0.089 0.000 1.978 20 A HA -0.121 4.199 4.320 0.000 0.000 0.220 20 A C 1.839 179.449 177.584 0.044 0.000 1.170 20 A CA 1.514 53.581 52.037 0.050 0.000 0.636 20 A CB -0.603 18.416 19.000 0.031 0.000 0.810 20 A HN 0.570 nan 8.150 nan 0.000 0.448 21 F N -2.480 117.388 119.950 -0.138 0.000 2.479 21 F HA 0.208 4.735 4.527 -0.000 0.000 0.280 21 F C 1.994 177.578 175.800 -0.360 0.000 0.982 21 F CA 0.488 58.318 58.000 -0.283 0.000 1.276 21 F CB -0.060 38.697 39.000 -0.406 0.000 1.137 21 F HN 0.156 nan 8.300 nan 0.000 0.660 22 Y N 0.375 120.757 120.300 0.137 0.000 2.263 22 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 22 Y C 2.518 178.333 175.900 -0.143 0.000 1.130 22 Y CA 1.385 59.456 58.100 -0.049 0.000 1.179 22 Y CB -1.064 37.264 38.460 -0.220 0.000 0.998 22 Y HN 0.171 nan 8.280 nan 0.000 0.532 23 G N -0.382 108.398 108.800 -0.032 0.000 2.456 23 G HA2 -0.156 3.804 3.960 0.000 0.000 0.213 23 G HA3 -0.156 3.804 3.960 0.000 0.000 0.213 23 G C 1.162 176.067 174.900 0.007 0.000 1.215 23 G CA 0.946 46.086 45.100 0.067 0.000 0.805 23 G HN 0.203 nan 8.290 nan 0.000 0.537 24 D N 0.237 120.623 120.400 -0.023 0.000 2.183 24 D HA 0.027 4.667 4.640 0.000 0.000 0.203 24 D C 2.483 178.716 176.300 -0.111 0.000 0.969 24 D CA 0.482 54.454 54.000 -0.047 0.000 0.842 24 D CB 0.222 41.001 40.800 -0.035 0.000 0.957 24 D HN 0.361 nan 8.370 nan 0.000 0.484 25 I N -0.193 120.256 120.570 -0.202 0.000 2.512 25 I HA -0.044 4.126 4.170 0.000 0.000 0.247 25 I C 2.001 177.956 176.117 -0.271 0.000 1.094 25 I CA 0.361 61.484 61.300 -0.295 0.000 1.427 25 I CB 0.208 37.901 38.000 -0.512 0.000 1.149 25 I HN -0.144 nan 8.210 nan 0.000 0.438 26 L N 0.576 121.632 121.223 -0.278 0.000 2.558 26 L HA 0.265 4.605 4.340 0.000 0.000 0.225 26 L C 1.103 177.941 176.870 -0.055 0.000 1.128 26 L CA 0.151 54.890 54.840 -0.169 0.000 0.868 26 L CB -0.769 41.202 42.059 -0.146 0.000 1.006 26 L HN 0.444 nan 8.230 nan 0.000 0.454 30 V N 0.597 120.420 119.914 -0.153 0.000 2.509 30 V HA 0.390 4.510 4.120 0.000 0.000 0.297 30 V C 1.129 177.109 176.094 -0.191 0.000 1.014 30 V CA 1.004 63.073 62.300 -0.385 0.000 1.127 30 V CB -0.034 31.600 31.823 -0.315 0.000 0.925 30 V HN 0.898 nan 8.190 nan 0.000 0.480 34 H N 1.066 119.983 119.070 -0.255 0.000 3.230 34 H HA 0.384 4.940 4.556 0.000 0.000 0.259 34 H C 1.301 176.498 175.328 -0.219 0.000 1.195 34 H CA 0.502 56.367 56.048 -0.305 0.000 1.112 34 H CB 1.453 30.878 29.762 -0.562 0.000 1.638 34 H HN 0.369 nan 8.280 nan 0.000 0.624 35 G N 0.322 109.127 108.800 0.008 0.000 3.371 35 G HA2 -0.055 3.905 3.960 0.000 0.000 0.248 35 G HA3 -0.055 3.905 3.960 0.000 0.000 0.248 35 G C 1.218 176.135 174.900 0.028 0.000 1.161 35 G CA -0.300 44.788 45.100 -0.020 0.000 0.796 35 G HN 0.474 nan 8.290 nan 0.000 0.539 36 W N -0.349 120.979 121.300 0.047 0.000 2.525 36 W HA 0.284 4.944 4.660 0.000 0.000 0.259 36 W C 0.023 176.549 176.519 0.012 0.000 1.253 36 W CA -0.187 57.173 57.345 0.025 0.000 1.262 36 W CB -0.167 29.305 29.460 0.020 0.000 1.122 36 W HN 0.111 nan 8.180 nan 0.000 0.607 37 I N 0.820 121.122 120.570 -0.446 0.000 2.656 37 I HA 0.483 4.654 4.170 0.000 0.000 0.292 37 I C -1.366 174.515 176.117 -0.392 0.000 1.144 37 I CA -0.876 60.143 61.300 -0.468 0.000 1.038 37 I CB 2.311 39.794 38.000 -0.862 0.000 1.244 37 I HN -0.306 nan 8.210 nan 0.000 0.420 38 V N 5.304 125.056 119.914 -0.270 0.000 2.638 38 V HA 0.539 4.659 4.120 0.000 0.000 0.306 38 V C -0.478 175.472 176.094 -0.240 0.000 1.052 38 V CA -0.415 61.737 62.300 -0.246 0.000 0.885 38 V CB 2.260 33.997 31.823 -0.143 0.000 0.999 38 V HN 0.763 nan 8.190 nan 0.000 0.424 39 T N 3.478 117.861 114.554 -0.285 0.000 2.779 39 T HA 0.528 4.878 4.350 0.000 0.000 0.280 39 T C -0.704 173.850 174.700 -0.244 0.000 0.987 39 T CA -0.349 61.620 62.100 -0.218 0.000 0.966 39 T CB 0.606 69.344 68.868 -0.216 0.000 0.933 39 T HN 0.670 nan 8.240 nan 0.000 0.442 40 H N 1.109 120.118 119.070 -0.101 0.000 2.467 40 H HA 0.705 5.261 4.556 0.000 0.000 0.331 40 H C 0.004 175.314 175.328 -0.030 0.000 1.120 40 H CA -0.056 55.969 56.048 -0.038 0.000 1.270 40 H CB 1.139 30.906 29.762 0.008 0.000 1.466 40 H HN 0.836 nan 8.280 nan 0.000 0.504 41 A N 1.913 124.791 122.820 0.096 0.000 2.587 41 A HA 0.577 4.897 4.320 0.000 0.000 0.293 41 A C -0.715 176.909 177.584 0.066 0.000 1.087 41 A CA -0.691 51.378 52.037 0.054 0.000 0.692 41 A CB 1.704 20.703 19.000 -0.001 0.000 1.291 41 A HN 0.591 nan 8.150 nan 0.000 0.407 42 S N -0.014 115.718 115.700 0.053 0.000 2.690 42 S HA 0.669 5.139 4.470 0.000 0.000 0.291 42 S C -1.840 172.777 174.600 0.027 0.000 1.138 42 S CA -1.106 57.121 58.200 0.047 0.000 1.013 42 S CB 0.662 63.893 63.200 0.051 0.000 1.053 42 S HN 0.452 nan 8.310 nan 0.000 0.539 43 P HA 0.246 nan 4.420 nan 0.000 0.245 43 P C -0.091 177.217 177.300 0.014 0.000 1.212 43 P CA 0.420 63.529 63.100 0.014 0.000 0.774 43 P CB -0.404 31.304 31.700 0.013 0.000 0.999 44 L N -1.299 119.936 121.223 0.019 0.000 2.352 44 L HA 0.888 5.228 4.340 0.000 0.000 0.269 44 L C 0.400 177.279 176.870 0.015 0.000 1.034 44 L CA -0.865 53.987 54.840 0.019 0.000 0.806 44 L CB -0.045 42.030 42.059 0.027 0.000 1.244 44 L HN 0.037 nan 8.230 nan 0.000 0.447 45 E N 0.231 120.436 120.200 0.009 0.000 2.256 45 E HA 0.958 5.308 4.350 0.000 0.000 0.267 45 E C -0.285 176.317 176.600 0.004 0.000 0.892 45 E CA -0.347 56.051 56.400 -0.003 0.000 0.775 45 E CB 1.782 31.468 29.700 -0.023 0.000 1.207 45 E HN 2.684 nan 8.360 nan 0.000 0.420 46 A N 0.989 123.810 122.820 0.001 0.000 2.583 46 A HA 0.686 5.006 4.320 0.000 0.000 0.289 46 A C -0.500 177.084 177.584 -0.001 0.000 1.151 46 A CA -0.798 51.255 52.037 0.026 0.000 0.695 46 A CB 0.726 19.773 19.000 0.078 0.000 1.290 46 A HN 0.767 nan 8.150 nan 0.000 0.419 47 H N 0.476 119.558 119.070 0.019 0.000 2.972 47 H HA 0.239 4.795 4.556 0.000 0.000 0.343 47 H C 0.988 176.327 175.328 0.017 0.000 1.054 47 H CA 1.191 57.249 56.048 0.018 0.000 1.412 47 H CB 0.745 30.519 29.762 0.020 0.000 1.385 47 H HN 0.832 nan 8.280 nan 0.000 0.600 48 A N 4.184 127.067 122.820 0.105 0.000 2.488 48 A HA 0.209 4.529 4.320 0.000 0.000 0.249 48 A C 0.366 178.003 177.584 0.088 0.000 1.083 48 A CA -0.240 51.839 52.037 0.071 0.000 0.768 48 A CB 0.190 19.219 19.000 0.049 0.000 1.017 48 A HN 0.781 nan 8.150 nan 0.000 0.496 49 Q N 0.596 120.432 119.800 0.059 0.000 2.534 49 Q HA 0.777 5.118 4.340 0.000 0.000 0.290 49 Q C -1.745 174.258 176.000 0.005 0.000 0.991 49 Q CA -0.903 54.929 55.803 0.048 0.000 0.783 49 Q CB 1.895 30.661 28.738 0.047 0.000 1.470 49 Q HN 1.063 nan 8.270 nan 0.000 0.406 50 V N 0.062 119.966 119.914 -0.017 0.000 3.048 50 V HA 0.708 4.828 4.120 0.000 0.000 0.303 50 V C -1.650 174.240 176.094 -0.341 0.000 1.214 50 V CA -0.185 62.012 62.300 -0.172 0.000 0.984 50 V CB 2.632 34.383 31.823 -0.120 0.000 1.054 50 V HN 0.959 nan 8.190 nan 0.000 0.430 51 S N 4.571 119.899 115.700 -0.620 0.000 2.600 51 S HA 0.903 5.374 4.470 0.000 0.000 0.300 51 S C -1.502 172.468 174.600 -1.051 0.000 1.087 51 S CA -0.328 57.536 58.200 -0.561 0.000 0.965 51 S CB 1.716 64.767 63.200 -0.249 0.000 1.089 51 S HN 0.588 nan 8.310 nan 0.000 0.496 52 F N 0.860 120.792 119.950 -0.030 0.000 2.562 52 F HA 0.723 5.250 4.527 0.001 0.000 0.319 52 F C 0.034 175.809 175.800 -0.041 0.000 1.154 52 F CA -0.616 57.366 58.000 -0.030 0.000 0.931 52 F CB 1.703 40.687 39.000 -0.026 0.000 1.198 52 F HN 0.697 nan 8.300 nan 0.000 0.444 53 A N 2.966 125.823 122.820 0.061 0.000 2.488 53 A HA 0.633 4.953 4.320 0.000 0.000 0.298 53 A C 0.393 177.983 177.584 0.011 0.000 1.044 53 A CA -0.805 51.235 52.037 0.005 0.000 0.693 53 A CB 1.759 20.730 19.000 -0.049 0.000 1.272 53 A HN 0.887 nan 8.150 nan 0.000 0.402 54 R N 0.231 120.730 120.500 -0.002 0.000 2.193 54 R HA 0.037 4.377 4.340 0.000 0.000 0.213 54 R C 0.215 176.511 176.300 -0.007 0.000 1.055 54 R CA 1.898 57.997 56.100 -0.001 0.000 0.995 54 R CB 0.151 30.445 30.300 -0.008 0.000 0.893 54 R HN 0.886 nan 8.270 nan 0.000 0.459 55 E N -4.202 115.987 120.200 -0.019 0.000 2.439 55 E HA 0.258 4.608 4.350 0.000 0.000 0.279 55 E C -0.163 176.431 176.600 -0.010 0.000 1.077 55 E CA -0.575 55.819 56.400 -0.011 0.000 0.849 55 E CB 0.345 30.036 29.700 -0.015 0.000 1.408 55 E HN -0.074 nan 8.360 nan 0.000 0.457 56 G N -0.140 108.681 108.800 0.035 0.000 2.920 56 G HA2 0.438 4.398 3.960 0.000 0.000 0.208 56 G HA3 0.438 4.398 3.960 0.000 0.000 0.208 56 G C 0.745 175.704 174.900 0.098 0.000 1.159 56 G CA 0.217 45.386 45.100 0.116 0.000 0.784 56 G HN 1.125 nan 8.290 nan 0.000 0.535 57 G N -1.109 107.687 108.800 -0.006 0.000 2.907 57 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 57 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 57 G C 0.365 175.341 174.900 0.126 0.000 1.115 57 G CA -0.207 44.894 45.100 0.002 0.000 0.760 57 G HN 1.159 nan 8.290 nan 0.000 0.620 58 S N -0.815 115.000 115.700 0.192 0.000 3.445 58 S HA 0.056 4.526 4.470 0.000 0.000 0.319 58 S C 2.800 177.416 174.600 0.027 0.000 1.209 58 S CA 2.529 60.815 58.200 0.143 0.000 0.934 58 S CB -1.251 62.067 63.200 0.197 0.000 0.999 58 S HN 2.972 nan 8.310 nan 0.000 0.582 59 G N -0.220 108.581 108.800 0.002 0.000 2.159 59 G HA2 -0.321 3.639 3.960 0.000 0.000 0.256 59 G HA3 -0.321 3.639 3.960 0.000 0.000 0.256 59 G C 0.189 175.060 174.900 -0.048 0.000 0.977 59 G CA 0.882 45.974 45.100 -0.013 0.000 0.652 59 G HN 1.652 nan 8.290 nan 0.000 0.531 60 T N -0.853 113.630 114.554 -0.119 0.000 2.813 60 T HA 0.474 4.824 4.350 0.000 0.000 0.297 60 T C 0.207 174.914 174.700 0.011 0.000 1.036 60 T CA 0.019 62.031 62.100 -0.148 0.000 1.044 60 T CB 1.377 69.993 68.868 -0.421 0.000 0.993 60 T HN 0.095 nan 8.240 nan 0.000 0.535 61 D N 0.494 120.936 120.400 0.071 0.000 2.400 61 D HA 0.183 4.824 4.640 0.000 0.000 0.238 61 D C 0.069 176.436 176.300 0.112 0.000 1.157 61 D CA -0.362 53.689 54.000 0.085 0.000 0.889 61 D CB 0.471 41.324 40.800 0.088 0.000 1.199 61 D HN 0.423 nan 8.370 nan 0.000 0.436 62 V N 4.348 124.287 119.914 0.042 0.000 2.485 62 V HA 0.119 4.239 4.120 0.000 0.000 0.287 62 V C -1.667 174.393 176.094 -0.057 0.000 1.022 62 V CA -1.003 61.298 62.300 0.001 0.000 1.067 62 V CB 0.352 32.163 31.823 -0.019 0.000 0.967 62 V HN 0.482 nan 8.190 nan 0.000 0.479 63 P HA 0.164 nan 4.420 nan 0.000 0.275 63 P C 0.318 177.515 177.300 -0.171 0.000 1.228 63 P CA -0.258 62.665 63.100 -0.294 0.000 0.786 63 P CB 1.092 32.426 31.700 -0.610 0.000 0.927 64 D N 1.017 121.338 120.400 -0.132 0.000 2.117 64 D HA -0.027 4.613 4.640 0.000 0.000 0.197 64 D C 0.661 176.911 176.300 -0.083 0.000 0.987 64 D CA 1.435 55.384 54.000 -0.085 0.000 0.829 64 D CB 0.259 41.028 40.800 -0.052 0.000 0.961 64 D HN 0.333 nan 8.370 nan 0.000 0.460 65 L N -0.195 120.980 121.223 -0.080 0.000 2.409 65 L HA 0.313 4.653 4.340 0.000 0.000 0.262 65 L C -0.572 176.265 176.870 -0.054 0.000 0.992 65 L CA -0.553 54.262 54.840 -0.042 0.000 0.817 65 L CB 2.628 44.707 42.059 0.034 0.000 1.350 65 L HN -0.341 nan 8.230 nan 0.000 0.411 66 S N 2.740 118.426 115.700 -0.025 0.000 2.498 66 S HA 0.672 5.142 4.470 0.000 0.000 0.317 66 S C -0.531 174.102 174.600 0.055 0.000 1.090 66 S CA -0.400 57.803 58.200 0.007 0.000 1.089 66 S CB 1.069 64.274 63.200 0.009 0.000 0.997 66 S HN 0.336 nan 8.310 nan 0.000 0.470 67 I N 2.705 123.328 120.570 0.090 0.000 2.411 67 I HA 0.319 4.489 4.170 0.000 0.000 0.284 67 I C 0.059 176.245 176.117 0.116 0.000 1.012 67 I CA -0.417 60.948 61.300 0.108 0.000 1.119 67 I CB 1.590 39.672 38.000 0.137 0.000 1.261 67 I HN 0.540 nan 8.210 nan 0.000 0.448 68 E N 6.774 127.036 120.200 0.104 0.000 2.259 68 E HA 0.482 4.832 4.350 0.000 0.000 0.281 68 E C -1.075 175.586 176.600 0.102 0.000 1.027 68 E CA -0.551 55.914 56.400 0.109 0.000 0.838 68 E CB 1.630 31.385 29.700 0.093 0.000 1.066 68 E HN 0.491 nan 8.360 nan 0.000 0.401 69 V N 0.534 120.520 119.914 0.120 0.000 2.864 69 V HA 0.520 4.640 4.120 0.000 0.000 0.314 69 V C 0.441 176.598 176.094 0.106 0.000 1.073 69 V CA 0.319 62.680 62.300 0.102 0.000 0.956 69 V CB 1.242 33.119 31.823 0.090 0.000 1.023 69 V HN 0.755 nan 8.190 nan 0.000 0.435 70 D N 2.405 122.851 120.400 0.077 0.000 2.162 70 D HA -0.013 4.627 4.640 0.000 0.000 0.203 70 D C 0.639 176.990 176.300 0.085 0.000 0.967 70 D CA 1.236 55.278 54.000 0.070 0.000 0.840 70 D CB -0.259 40.570 40.800 0.048 0.000 0.972 70 D HN 0.936 nan 8.370 nan 0.000 0.482 71 N N -0.372 118.376 118.700 0.080 0.000 2.898 71 N HA 0.268 5.008 4.740 0.000 0.000 0.245 71 N C -0.093 175.478 175.510 0.101 0.000 1.185 71 N CA -0.947 52.151 53.050 0.080 0.000 0.879 71 N CB 0.587 39.095 38.487 0.035 0.000 1.157 71 N HN 0.274 nan 8.380 nan 0.000 0.503 72 F N 1.746 121.703 119.950 0.012 0.000 2.095 72 F HA -0.166 4.361 4.527 0.001 0.000 0.298 72 F C 1.252 177.079 175.800 0.045 0.000 1.104 72 F CA 1.680 59.691 58.000 0.018 0.000 1.232 72 F CB 0.221 39.223 39.000 0.005 0.000 0.987 72 F HN 0.221 nan 8.300 nan 0.000 0.475 73 D N 0.196 120.690 120.400 0.157 0.000 2.144 73 D HA -0.164 4.476 4.640 0.000 0.000 0.199 73 D C 2.126 178.408 176.300 -0.030 0.000 0.984 73 D CA 1.480 55.533 54.000 0.088 0.000 0.834 73 D CB -0.413 40.460 40.800 0.122 0.000 0.955 73 D HN 0.501 nan 8.370 nan 0.000 0.465 74 E N 0.365 120.542 120.200 -0.037 0.000 2.051 74 E HA -0.116 4.234 4.350 0.000 0.000 0.192 74 E C 2.335 178.864 176.600 -0.119 0.000 0.991 74 E CA 0.711 57.070 56.400 -0.068 0.000 0.799 74 E CB 0.054 29.727 29.700 -0.044 0.000 0.748 74 E HN 0.085 nan 8.360 nan 0.000 0.449 75 V N 1.190 121.010 119.914 -0.157 0.000 2.343 75 V HA -0.299 3.821 4.120 0.000 0.000 0.247 75 V C 2.364 178.325 176.094 -0.222 0.000 1.051 75 V CA 2.145 64.320 62.300 -0.208 0.000 1.036 75 V CB -0.766 30.915 31.823 -0.237 0.000 0.654 75 V HN 0.428 nan 8.190 nan 0.000 0.451 76 H N 0.336 119.146 119.070 -0.433 0.000 2.319 76 H HA -0.204 4.352 4.556 0.001 0.000 0.299 76 H C 2.275 177.475 175.328 -0.212 0.000 1.092 76 H CA 1.552 57.373 56.048 -0.379 0.000 1.302 76 H CB 0.133 29.627 29.762 -0.447 0.000 1.373 76 H HN 0.423 nan 8.280 nan 0.000 0.497 77 A N 1.218 123.883 122.820 -0.258 0.000 1.902 77 A HA -0.177 4.143 4.320 0.000 0.000 0.217 77 A C 2.501 179.973 177.584 -0.186 0.000 1.181 77 A CA 1.461 53.344 52.037 -0.256 0.000 0.623 77 A CB -0.482 18.415 19.000 -0.172 0.000 0.818 77 A HN 0.453 nan 8.150 nan 0.000 0.443 78 R N -0.628 119.776 120.500 -0.161 0.000 2.081 78 R HA -0.023 4.317 4.340 0.000 0.000 0.235 78 R C 2.009 178.217 176.300 -0.152 0.000 1.131 78 R CA 1.517 57.529 56.100 -0.147 0.000 0.960 78 R CB -0.474 29.731 30.300 -0.158 0.000 0.856 78 R HN 0.575 nan 8.270 nan 0.000 0.436 79 I N 0.863 121.336 120.570 -0.162 0.000 2.127 79 I HA -0.330 3.840 4.170 0.000 0.000 0.241 79 I C 2.240 178.303 176.117 -0.090 0.000 1.075 79 I CA 1.465 62.686 61.300 -0.132 0.000 1.334 79 I CB -0.303 37.642 38.000 -0.092 0.000 1.040 79 I HN 0.150 nan 8.210 nan 0.000 0.405 80 L N 0.395 121.554 121.223 -0.108 0.000 2.042 80 L HA -0.243 4.097 4.340 0.000 0.000 0.210 80 L C 2.536 179.353 176.870 -0.088 0.000 1.076 80 L CA 1.588 56.367 54.840 -0.102 0.000 0.749 80 L CB -0.606 41.347 42.059 -0.177 0.000 0.893 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 K N -0.010 120.328 120.400 -0.102 0.000 2.209 81 K HA -0.099 4.221 4.320 0.000 0.000 0.204 81 K C 1.985 178.547 176.600 -0.065 0.000 1.048 81 K CA 1.191 57.430 56.287 -0.080 0.000 0.940 81 K CB -0.189 32.261 32.500 -0.084 0.000 0.729 81 K HN 0.289 nan 8.250 nan 0.000 0.451 82 A N 0.593 123.371 122.820 -0.070 0.000 2.206 82 A HA 0.137 4.458 4.320 0.000 0.000 0.211 82 A C 1.442 179.004 177.584 -0.036 0.000 1.158 82 A CA 0.860 52.863 52.037 -0.056 0.000 0.761 82 A CB -0.372 18.584 19.000 -0.074 0.000 0.801 82 A HN 0.406 nan 8.150 nan 0.000 0.473 83 G N -1.093 107.687 108.800 -0.035 0.000 2.147 83 G HA2 -0.210 3.751 3.960 0.000 0.000 0.244 83 G HA3 -0.210 3.751 3.960 0.000 0.000 0.244 83 G C 0.007 174.904 174.900 -0.005 0.000 1.005 83 G CA 0.302 45.391 45.100 -0.020 0.000 0.713 83 G HN 0.442 nan 8.290 nan 0.000 0.515 84 L N 1.687 122.910 121.223 -0.000 0.000 2.305 84 L HA 0.385 4.726 4.340 0.000 0.000 0.281 84 L C -1.250 175.643 176.870 0.038 0.000 1.085 84 L CA -1.882 52.974 54.840 0.028 0.000 0.813 84 L CB 0.842 42.931 42.059 0.050 0.000 1.157 84 L HN 0.015 nan 8.230 nan 0.000 0.436 85 P HA 0.231 nan 4.420 nan 0.000 0.275 85 P C -0.655 176.693 177.300 0.081 0.000 1.227 85 P CA -0.118 63.014 63.100 0.054 0.000 0.781 85 P CB 1.030 32.758 31.700 0.046 0.000 0.906 86 I N 2.688 123.309 120.570 0.084 0.000 2.315 86 I HA 0.138 4.308 4.170 0.000 0.000 0.291 86 I C 1.524 177.710 176.117 0.115 0.000 1.006 86 I CA -0.294 61.072 61.300 0.110 0.000 1.265 86 I CB 1.214 39.272 38.000 0.098 0.000 1.387 86 I HN 0.353 nan 8.210 nan 0.000 0.475 87 E N 4.842 125.144 120.200 0.171 0.000 2.230 87 E HA -0.051 4.299 4.350 0.000 0.000 0.192 87 E C -0.682 176.046 176.600 0.212 0.000 0.987 87 E CA 0.786 57.296 56.400 0.184 0.000 0.841 87 E CB 0.562 30.396 29.700 0.224 0.000 0.783 87 E HN 0.539 nan 8.360 nan 0.000 0.481 88 Y N -0.250 120.071 120.300 0.035 0.000 2.482 88 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 88 Y C 0.053 175.904 175.900 -0.081 0.000 1.091 88 Y CA 0.281 58.321 58.100 -0.101 0.000 1.027 88 Y CB 1.326 39.566 38.460 -0.365 0.000 1.306 88 Y HN 0.183 nan 8.280 nan 0.000 0.446 89 G N 4.671 113.033 108.800 -0.730 0.000 2.681 89 G HA2 -0.160 3.801 3.960 0.000 0.000 0.220 89 G HA3 -0.160 3.801 3.960 0.000 0.000 0.220 89 G C -2.871 171.888 174.900 -0.234 0.000 1.353 89 G CA -0.676 44.106 45.100 -0.530 0.000 0.872 89 G HN 0.645 nan 8.290 nan 0.000 0.557 90 P HA 0.523 nan 4.420 nan 0.000 0.271 90 P C -0.419 176.745 177.300 -0.227 0.000 1.216 90 P CA 0.014 63.027 63.100 -0.146 0.000 0.776 90 P CB 1.664 33.313 31.700 -0.086 0.000 0.881 91 V N 2.059 121.819 119.914 -0.258 0.000 3.120 91 V HA 0.356 4.476 4.120 0.000 0.000 0.303 91 V C -0.908 175.019 176.094 -0.279 0.000 1.238 91 V CA -0.459 61.678 62.300 -0.272 0.000 1.008 91 V CB 2.647 34.262 31.823 -0.346 0.000 1.064 91 V HN 0.564 nan 8.190 nan 0.000 0.434 92 T N 5.289 119.685 114.554 -0.263 0.000 2.743 92 T HA 0.481 4.831 4.350 0.000 0.000 0.293 92 T C -0.383 174.111 174.700 -0.343 0.000 0.945 92 T CA -0.380 61.540 62.100 -0.300 0.000 1.030 92 T CB 0.778 69.501 68.868 -0.242 0.000 0.912 92 T HN 0.692 nan 8.240 nan 0.000 0.483 93 E N 1.445 121.333 120.200 -0.521 0.000 2.280 93 E HA 0.440 4.790 4.350 0.000 0.000 0.261 93 E C 1.024 177.213 176.600 -0.686 0.000 1.088 93 E CA -0.623 55.287 56.400 -0.817 0.000 0.915 93 E CB 0.975 29.652 29.700 -1.705 0.000 1.141 93 E HN 0.604 nan 8.360 nan 0.000 0.433 94 A N 0.544 123.026 122.820 -0.565 0.000 2.167 94 A HA -0.088 4.232 4.320 0.000 0.000 0.214 94 A C 1.004 178.609 177.584 0.035 0.000 1.151 94 A CA 0.481 52.443 52.037 -0.124 0.000 0.735 94 A CB -0.631 18.428 19.000 0.098 0.000 0.802 94 A HN 0.633 nan 8.150 nan 0.000 0.467 95 W N -2.226 119.075 121.300 0.001 0.000 2.937 95 W HA 0.519 5.179 4.660 0.000 0.000 0.435 95 W C 0.755 177.272 176.519 -0.003 0.000 0.912 95 W CA -0.642 56.705 57.345 0.003 0.000 2.209 95 W CB -0.692 28.774 29.460 0.011 0.000 1.144 95 W HN 0.497 nan 8.180 nan 0.000 0.762 96 G N 1.222 109.951 108.800 -0.119 0.000 2.225 96 G HA2 -0.081 3.879 3.960 0.000 0.000 0.264 96 G HA3 -0.081 3.879 3.960 0.000 0.000 0.264 96 G C -0.343 174.474 174.900 -0.138 0.000 1.060 96 G CA 0.118 45.158 45.100 -0.099 0.000 0.833 96 G HN 1.184 nan 8.290 nan 0.000 0.498 97 V N -3.097 116.640 119.914 -0.295 0.000 3.007 97 V HA 0.921 5.041 4.120 0.000 0.000 0.311 97 V C -0.229 175.659 176.094 -0.342 0.000 1.120 97 V CA -0.507 61.648 62.300 -0.241 0.000 0.980 97 V CB 2.014 33.766 31.823 -0.119 0.000 1.033 97 V HN 0.965 nan 8.190 nan 0.000 0.429 98 Q N 3.775 123.349 119.800 -0.377 0.000 2.274 98 Q HA 0.836 5.176 4.340 0.000 0.000 0.260 98 Q C -0.671 174.981 176.000 -0.581 0.000 0.974 98 Q CA -0.926 54.546 55.803 -0.553 0.000 0.876 98 Q CB 2.394 30.686 28.738 -0.744 0.000 1.297 98 Q HN 1.019 nan 8.270 nan 0.000 0.446 99 R N 1.273 121.567 120.500 -0.344 0.000 2.734 99 R HA 0.708 5.048 4.340 0.000 0.000 0.271 99 R C -1.697 174.758 176.300 0.258 0.000 1.021 99 R CA -0.904 55.244 56.100 0.080 0.000 0.893 99 R CB 1.034 31.472 30.300 0.231 0.000 1.244 99 R HN 0.666 nan 8.270 nan 0.000 0.464 100 L N -1.990 119.509 121.223 0.460 0.000 2.409 100 L HA 0.736 5.076 4.340 0.000 0.000 0.255 100 L C -1.398 175.865 176.870 0.655 0.000 1.027 100 L CA -0.937 54.136 54.840 0.389 0.000 0.834 100 L CB 1.513 43.692 42.059 0.201 0.000 1.426 100 L HN 0.456 nan 8.230 nan 0.000 0.411 101 F N 2.074 122.178 119.950 0.257 0.000 2.508 101 F HA 0.900 5.427 4.527 0.000 0.000 0.325 101 F C -0.005 175.891 175.800 0.161 0.000 1.090 101 F CA -1.223 56.900 58.000 0.206 0.000 0.945 101 F CB 1.968 41.089 39.000 0.202 0.000 1.156 101 F HN 0.810 nan 8.300 nan 0.000 0.463 102 L N 0.576 121.979 121.223 0.299 0.000 2.600 102 L HA 0.726 5.066 4.340 0.000 0.000 0.257 102 L C -1.090 175.865 176.870 0.143 0.000 1.048 102 L CA -1.247 53.724 54.840 0.220 0.000 0.869 102 L CB 2.300 44.490 42.059 0.218 0.000 1.482 102 L HN 0.320 nan 8.230 nan 0.000 0.408 103 R N 1.755 122.307 120.500 0.087 0.000 2.349 103 R HA 0.299 4.639 4.340 0.000 0.000 0.299 103 R C -0.843 175.341 176.300 -0.193 0.000 1.027 103 R CA -0.525 55.557 56.100 -0.030 0.000 0.958 103 R CB 1.352 31.641 30.300 -0.017 0.000 1.047 103 R HN 0.843 nan 8.270 nan 0.000 0.468 104 D N 3.001 123.124 120.400 -0.461 0.000 2.433 104 D HA 0.138 4.779 4.640 0.000 0.000 0.255 104 D C -1.742 174.227 176.300 -0.551 0.000 1.226 104 D CA -1.924 51.490 54.000 -0.976 0.000 1.015 104 D CB 0.268 40.383 40.800 -1.140 0.000 1.091 104 D HN 0.077 nan 8.370 nan 0.000 0.527 105 P HA -0.000 nan 4.420 nan 0.000 0.223 105 P C 0.217 177.059 177.300 -0.764 0.000 1.144 105 P CA 0.996 63.642 63.100 -0.756 0.000 0.783 105 P CB -0.102 30.942 31.700 -1.094 0.000 0.771 106 F N -2.593 117.302 119.950 -0.093 0.000 2.661 106 F HA 0.451 4.979 4.527 0.001 0.000 0.306 106 F C 1.705 177.470 175.800 -0.058 0.000 1.094 106 F CA 0.200 58.167 58.000 -0.054 0.000 1.254 106 F CB -0.437 38.537 39.000 -0.043 0.000 1.040 106 F HN -0.066 nan 8.300 nan 0.000 0.562 107 G N 0.169 108.970 108.800 0.002 0.000 2.157 107 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 107 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 107 G C 0.360 175.263 174.900 0.005 0.000 0.979 107 G CA -0.377 44.722 45.100 -0.001 0.000 0.650 107 G HN 0.087 nan 8.290 nan 0.000 0.529 108 K N -0.098 120.307 120.400 0.009 0.000 2.270 108 K HA 0.474 4.794 4.320 0.000 0.000 0.276 108 K C 0.174 176.749 176.600 -0.041 0.000 1.023 108 K CA -0.888 55.399 56.287 -0.001 0.000 0.955 108 K CB 1.593 34.111 32.500 0.031 0.000 0.975 108 K HN 0.250 nan 8.250 nan 0.000 0.471 109 L N 4.839 126.036 121.223 -0.043 0.000 2.283 109 L HA 0.236 4.576 4.340 0.000 0.000 0.287 109 L C -0.733 176.055 176.870 -0.136 0.000 1.073 109 L CA -0.075 54.723 54.840 -0.069 0.000 0.822 109 L CB 0.144 42.163 42.059 -0.068 0.000 1.186 109 L HN 0.343 nan 8.230 nan 0.000 0.436 110 I N 4.628 125.142 120.570 -0.092 0.000 2.339 110 I HA 0.281 4.451 4.170 0.000 0.000 0.290 110 I C -0.006 176.036 176.117 -0.126 0.000 0.994 110 I CA -0.602 60.666 61.300 -0.054 0.000 1.191 110 I CB 1.085 39.157 38.000 0.119 0.000 1.343 110 I HN 0.575 nan 8.210 nan 0.000 0.458 111 N N 7.704 126.261 118.700 -0.238 0.000 2.439 111 N HA 0.288 5.028 4.740 0.000 0.000 0.249 111 N C -0.962 174.616 175.510 0.114 0.000 1.003 111 N CA -0.310 52.648 53.050 -0.153 0.000 0.942 111 N CB 0.706 38.999 38.487 -0.322 0.000 1.115 111 N HN 0.309 nan 8.380 nan 0.000 0.505 112 I N 4.818 125.528 120.570 0.234 0.000 2.321 112 I HA 0.342 4.512 4.170 0.000 0.000 0.291 112 I C -0.187 176.148 176.117 0.364 0.000 0.998 112 I CA -0.811 60.630 61.300 0.235 0.000 1.227 112 I CB 0.325 38.421 38.000 0.160 0.000 1.368 112 I HN 0.513 nan 8.210 nan 0.000 0.466 113 L N 4.037 125.438 121.223 0.297 0.000 2.376 113 L HA 0.920 5.260 4.340 0.000 0.000 0.258 113 L C -0.407 176.575 176.870 0.186 0.000 1.013 113 L CA -0.388 54.594 54.840 0.236 0.000 0.822 113 L CB 2.046 44.218 42.059 0.188 0.000 1.388 113 L HN 0.443 nan 8.230 nan 0.000 0.413 114 S N 0.000 115.721 115.700 0.034 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.220 58.200 0.033 0.000 1.107 114 S CB 0.000 63.249 63.200 0.082 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517