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 1spp_1_A DATA FIRST_RESID 4 DATA SEQUENCE LDYHAcGGRL TDDYGTIFTY KGPKTEcVWT LQVDPKYKLL VSIPTLNLTc DATA SEQUENCE GKEYVEVLEG APGSKSLGKF cEGLSILNRG SSXGMTVKYK RDSGHPASPY DATA SEQUENCE EIIFLRDSQG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.585 176.870 -0.475 0.000 1.165 4 L CA 0.000 54.623 54.840 -0.362 0.000 0.813 4 L CB 0.000 41.837 42.059 -0.369 0.000 0.961 5 D N -1.243 118.893 120.400 -0.440 0.000 2.210 5 D HA 0.607 nan 4.640 nan 0.000 0.249 5 D C -1.181 174.803 176.300 -0.527 0.000 1.062 5 D CA -0.299 53.557 54.000 -0.240 0.000 0.891 5 D CB 0.888 41.698 40.800 0.017 0.000 1.186 5 D HN -0.027 8.126 8.370 -0.361 0.000 0.432 6 Y N 0.073 120.344 120.300 -0.049 0.000 2.425 6 Y HA 0.247 nan 4.550 nan 0.000 0.344 6 Y C -0.436 175.404 175.900 -0.101 0.000 0.969 6 Y CA -0.940 57.170 58.100 0.017 0.000 1.052 6 Y CB 3.796 42.311 38.460 0.091 0.000 1.215 6 Y HN 0.635 8.944 8.280 0.049 0.000 0.451 7 H N 1.097 120.406 119.070 0.399 0.000 3.398 7 H HA 0.162 nan 4.556 nan 0.000 0.260 7 H C -0.893 174.699 175.328 0.440 0.000 1.189 7 H CA -0.893 55.373 56.048 0.363 0.000 1.145 7 H CB 2.178 32.061 29.762 0.202 0.000 1.599 7 H HN 0.509 9.060 8.280 0.452 0.000 0.615 8 A N -0.035 123.113 122.820 0.547 0.000 2.272 8 A HA 0.070 nan 4.320 nan 0.000 0.275 8 A C -0.391 177.382 177.584 0.315 0.000 1.096 8 A CA -0.673 51.620 52.037 0.427 0.000 0.822 8 A CB 1.184 20.363 19.000 0.298 0.000 1.088 8 A HN -0.431 8.047 8.150 0.547 0.000 0.495 9 c N 2.024 120.522 118.600 -0.170 0.000 2.210 9 c HA 0.114 nan 4.570 nan 0.000 0.377 9 c C 0.244 173.931 174.090 -0.672 0.000 1.037 9 c CA -0.736 55.171 56.329 -0.702 0.000 1.405 9 c CB -3.256 38.422 42.510 -1.386 0.000 1.802 9 c HN -0.036 8.120 8.230 -0.122 0.000 0.495 10 G N 8.019 116.165 108.800 -1.089 0.000 2.725 10 G HA2 -0.284 nan 3.960 nan 0.000 0.220 10 G HA3 -0.284 nan 3.960 nan 0.000 0.220 10 G C -1.603 173.031 174.900 -0.444 0.000 1.357 10 G CA -0.342 44.011 45.100 -1.246 0.000 0.866 10 G HN -0.320 7.329 8.290 -1.019 0.030 0.548 11 G N -3.798 104.833 108.800 -0.281 0.000 2.357 11 G HA2 -0.174 nan 3.960 nan 0.000 0.643 11 G HA3 -0.174 nan 3.960 nan 0.000 0.643 11 G C -2.592 172.280 174.900 -0.046 0.000 1.358 11 G CA -0.633 44.414 45.100 -0.088 0.000 0.986 11 G HN -0.242 7.843 8.290 -0.342 0.000 0.620 12 R N 0.370 120.850 120.500 -0.032 0.000 2.204 12 R HA 0.499 nan 4.340 nan 0.000 0.341 12 R C -0.296 175.979 176.300 -0.041 0.000 1.035 12 R CA -0.372 55.703 56.100 -0.041 0.000 0.887 12 R CB 0.408 30.693 30.300 -0.025 0.000 1.114 12 R HN 0.238 8.497 8.270 -0.018 0.000 0.473 13 L N 6.329 127.484 121.223 -0.114 0.000 2.322 13 L HA 0.383 nan 4.340 nan 0.000 0.279 13 L C -1.122 175.716 176.870 -0.053 0.000 1.036 13 L CA -0.748 54.006 54.840 -0.144 0.000 0.807 13 L CB 2.203 44.016 42.059 -0.411 0.000 1.226 13 L HN 0.541 8.678 8.230 -0.154 0.000 0.433 14 T N 2.971 117.572 114.554 0.079 0.000 2.906 14 T HA 0.456 nan 4.350 nan 0.000 0.302 14 T C -1.927 172.906 174.700 0.222 0.000 1.002 14 T CA -0.481 61.697 62.100 0.130 0.000 0.988 14 T CB 0.520 69.445 68.868 0.095 0.000 0.972 14 T HN 0.272 8.580 8.240 0.112 0.000 0.447 15 D N 4.404 124.983 120.400 0.299 0.000 2.706 15 D HA 0.116 nan 4.640 nan 0.000 0.227 15 D C -0.907 175.495 176.300 0.171 0.000 1.233 15 D CA -0.790 53.357 54.000 0.244 0.000 0.768 15 D CB 3.567 44.550 40.800 0.304 0.000 1.490 15 D HN -0.165 8.406 8.370 0.335 0.000 0.458 16 D N 0.798 121.247 120.400 0.082 0.000 2.149 16 D HA -0.109 nan 4.640 nan 0.000 0.201 16 D C -0.906 175.418 176.300 0.040 0.000 0.972 16 D CA 1.803 55.830 54.000 0.045 0.000 0.835 16 D CB 0.846 41.658 40.800 0.020 0.000 0.966 16 D HN 0.150 8.564 8.370 0.074 0.000 0.476 17 Y N -1.290 118.896 120.300 -0.190 0.000 2.301 17 Y HA 0.287 nan 4.550 nan 0.000 0.325 17 Y C -1.869 173.784 175.900 -0.411 0.000 1.103 17 Y CA -1.198 56.721 58.100 -0.302 0.000 1.182 17 Y CB 1.806 40.161 38.460 -0.175 0.000 1.139 17 Y HN -0.657 7.896 8.280 0.025 -0.257 0.443 18 G N 5.781 114.116 108.800 -0.775 0.000 2.524 18 G HA2 0.426 nan 3.960 nan 0.000 0.310 18 G HA3 0.426 nan 3.960 nan 0.000 0.310 18 G C -2.438 172.129 174.900 -0.555 0.000 1.279 18 G CA -1.143 43.488 45.100 -0.782 0.000 0.974 18 G HN 0.451 8.152 8.290 -0.982 0.000 0.484 19 T N 5.036 119.427 114.554 -0.271 0.000 2.847 19 T HA 0.601 nan 4.350 nan 0.000 0.291 19 T C -1.053 173.405 174.700 -0.402 0.000 0.998 19 T CA -0.374 61.510 62.100 -0.360 0.000 0.967 19 T CB 1.078 69.685 68.868 -0.436 0.000 0.954 19 T HN 0.439 8.588 8.240 -0.151 0.000 0.441 20 I N 6.266 126.579 120.570 -0.428 0.000 2.342 20 I HA 0.615 nan 4.170 nan 0.000 0.291 20 I C -1.211 174.521 176.117 -0.642 0.000 1.010 20 I CA -0.423 60.615 61.300 -0.435 0.000 1.308 20 I CB 1.105 38.718 38.000 -0.645 0.000 1.400 20 I HN 0.914 8.910 8.210 -0.357 0.000 0.488 21 F N 6.884 126.690 119.950 -0.239 0.000 2.575 21 F HA 0.473 nan 4.527 nan 0.000 0.330 21 F C -0.035 175.579 175.800 -0.309 0.000 1.056 21 F CA -1.451 56.391 58.000 -0.263 0.000 0.964 21 F CB 2.810 41.662 39.000 -0.246 0.000 1.258 21 F HN 0.578 8.814 8.300 -0.105 0.000 0.484 22 T N 3.717 117.983 114.554 -0.480 0.000 2.800 22 T HA -0.302 nan 4.350 nan 0.000 0.283 22 T C -0.746 173.931 174.700 -0.038 0.000 0.999 22 T CA 1.848 63.491 62.100 -0.763 0.000 1.176 22 T CB -0.698 67.800 68.868 -0.617 0.000 0.973 22 T HN 0.357 8.368 8.240 -0.382 0.000 0.519 23 Y N 8.083 128.423 120.300 0.066 0.000 2.359 23 Y HA -0.120 nan 4.550 nan 0.000 0.334 23 Y C -1.211 174.745 175.900 0.093 0.000 1.058 23 Y CA 0.221 58.433 58.100 0.187 0.000 1.244 23 Y CB 1.008 39.643 38.460 0.293 0.000 1.187 23 Y HN -0.242 8.261 8.280 0.372 0.000 0.510 24 K N 6.663 126.764 120.400 -0.498 0.000 2.358 24 K HA 0.069 nan 4.320 nan 0.000 0.197 24 K C -0.176 176.037 176.600 -0.644 0.000 1.025 24 K CA -0.445 55.568 56.287 -0.457 0.000 1.104 24 K CB 0.471 32.831 32.500 -0.234 0.000 0.855 24 K HN 0.520 8.563 8.250 -0.346 0.000 0.531 25 G N 0.616 108.586 108.800 -1.384 0.000 2.653 25 G HA2 0.206 nan 3.960 nan 0.000 0.265 25 G HA3 0.206 nan 3.960 nan 0.000 0.265 25 G C -0.980 173.762 174.900 -0.262 0.000 1.237 25 G CA -1.548 43.109 45.100 -0.740 0.000 0.946 25 G HN -0.363 6.347 8.290 -2.541 0.055 0.522 26 P HA -0.106 nan 4.420 nan 0.000 0.226 26 P C -0.160 177.267 177.300 0.211 0.000 1.153 26 P CA 0.426 63.597 63.100 0.117 0.000 0.777 26 P CB 0.192 31.943 31.700 0.085 0.000 0.794 27 K N -0.262 120.365 120.400 0.377 0.000 2.401 27 K HA 0.019 nan 4.320 nan 0.000 0.278 27 K C 1.558 178.333 176.600 0.291 0.000 1.018 27 K CA 0.381 56.821 56.287 0.255 0.000 0.981 27 K CB 0.579 33.132 32.500 0.089 0.000 0.933 27 K HN -0.352 8.209 8.250 0.588 0.042 0.477 28 T N -2.882 111.763 114.554 0.152 0.000 3.107 28 T HA -0.032 nan 4.350 nan 0.000 0.249 28 T C -1.147 173.584 174.700 0.052 0.000 1.096 28 T CA 0.325 62.506 62.100 0.135 0.000 1.012 28 T CB 0.206 69.115 68.868 0.067 0.000 0.977 28 T HN 0.400 8.696 8.240 0.093 0.000 0.527 29 E N 0.101 120.305 120.200 0.008 0.000 2.278 29 E HA 0.534 nan 4.350 nan 0.000 0.272 29 E C -1.415 175.093 176.600 -0.154 0.000 0.890 29 E CA -0.908 55.441 56.400 -0.085 0.000 0.770 29 E CB 2.875 32.506 29.700 -0.115 0.000 1.212 29 E HN -0.593 7.721 8.360 0.010 0.053 0.415 30 c N 6.450 124.926 118.600 -0.206 0.000 2.547 30 c HA 0.420 nan 4.570 nan 0.000 0.313 30 c C -1.813 171.873 174.090 -0.673 0.000 1.191 30 c CA -0.956 55.028 56.329 -0.576 0.000 1.474 30 c CB 2.980 44.991 42.510 -0.832 0.000 2.081 30 c HN 0.849 9.030 8.230 -0.082 0.000 0.476 31 V N -1.192 118.298 119.914 -0.706 0.000 2.525 31 V HA 0.767 nan 4.120 nan 0.000 0.299 31 V C -1.714 174.113 176.094 -0.446 0.000 1.034 31 V CA -2.753 59.301 62.300 -0.409 0.000 0.863 31 V CB 1.649 33.353 31.823 -0.198 0.000 0.999 31 V HN 0.319 8.090 8.190 -0.698 0.000 0.423 32 W N 5.780 127.028 121.300 -0.087 0.000 2.429 32 W HA 0.487 nan 4.660 nan 0.000 0.314 32 W C -0.843 175.571 176.519 -0.175 0.000 1.062 32 W CA -2.196 55.062 57.345 -0.145 0.000 1.211 32 W CB 2.594 31.946 29.460 -0.180 0.000 1.305 32 W HN 1.001 9.367 8.180 0.310 0.000 0.476 33 T N 5.835 120.387 114.554 -0.003 0.000 2.749 33 T HA 0.676 nan 4.350 nan 0.000 0.287 33 T C -1.275 173.341 174.700 -0.140 0.000 0.970 33 T CA 0.142 62.206 62.100 -0.060 0.000 0.980 33 T CB 0.454 69.290 68.868 -0.053 0.000 0.924 33 T HN 1.009 9.129 8.240 -0.020 0.108 0.456 34 L N 6.568 127.671 121.223 -0.201 0.000 2.289 34 L HA 0.624 nan 4.340 nan 0.000 0.285 34 L C -1.186 175.600 176.870 -0.140 0.000 1.049 34 L CA -0.762 53.886 54.840 -0.321 0.000 0.804 34 L CB 0.456 42.208 42.059 -0.511 0.000 1.195 34 L HN 1.034 9.174 8.230 -0.149 0.000 0.428 35 Q N 1.681 121.430 119.800 -0.085 0.000 2.348 35 Q HA 0.770 nan 4.340 nan 0.000 0.271 35 Q C -2.276 173.758 176.000 0.056 0.000 1.067 35 Q CA -1.392 54.410 55.803 -0.002 0.000 0.839 35 Q CB 3.791 32.534 28.738 0.009 0.000 1.354 35 Q HN 0.545 8.749 8.270 -0.110 0.000 0.447 36 V N -0.448 119.511 119.914 0.075 0.000 3.204 36 V HA 0.214 nan 4.120 nan 0.000 0.298 36 V C -2.695 173.470 176.094 0.119 0.000 1.328 36 V CA -2.008 60.359 62.300 0.113 0.000 1.035 36 V CB 3.942 35.845 31.823 0.134 0.000 1.095 36 V HN 0.426 8.652 8.190 0.060 0.000 0.442 37 D N 3.219 123.716 120.400 0.162 0.000 2.412 37 D HA 0.111 nan 4.640 nan 0.000 0.257 37 D C 0.097 176.493 176.300 0.161 0.000 1.217 37 D CA -1.561 52.542 54.000 0.172 0.000 0.897 37 D CB 0.401 41.360 40.800 0.266 0.000 1.132 37 D HN 0.262 8.734 8.370 0.170 0.000 0.493 38 P HA -0.247 nan 4.420 nan 0.000 0.223 38 P C -0.561 176.731 177.300 -0.015 0.000 1.140 38 P CA 1.418 64.541 63.100 0.038 0.000 0.783 38 P CB 0.008 31.719 31.700 0.018 0.000 0.759 39 K N -3.959 116.395 120.400 -0.075 0.000 2.288 39 K HA -0.184 nan 4.320 nan 0.000 0.201 39 K C 0.589 176.922 176.600 -0.446 0.000 1.048 39 K CA 1.370 57.483 56.287 -0.292 0.000 0.956 39 K CB 0.519 32.756 32.500 -0.438 0.000 0.746 39 K HN -0.663 7.731 8.250 -0.010 -0.150 0.461 40 Y N -2.394 117.919 120.300 0.022 0.000 2.587 40 Y HA 0.168 nan 4.550 nan 0.000 0.337 40 Y C -1.264 174.651 175.900 0.026 0.000 1.065 40 Y CA -1.182 56.932 58.100 0.024 0.000 1.126 40 Y CB 2.391 40.869 38.460 0.029 0.000 1.279 40 Y HN -0.237 7.947 8.280 0.106 0.159 0.489 41 K N -1.902 118.622 120.400 0.207 0.000 2.166 41 K HA 0.647 nan 4.320 nan 0.000 0.245 41 K C -1.494 175.181 176.600 0.124 0.000 0.967 41 K CA -2.196 54.166 56.287 0.124 0.000 0.863 41 K CB 2.719 35.270 32.500 0.085 0.000 1.107 41 K HN 0.373 8.772 8.250 0.249 0.000 0.436 42 L N -0.141 121.141 121.223 0.099 0.000 2.325 42 L HA 0.622 nan 4.340 nan 0.000 0.279 42 L C -1.510 175.412 176.870 0.086 0.000 1.054 42 L CA -0.943 53.960 54.840 0.105 0.000 0.804 42 L CB 1.920 44.041 42.059 0.103 0.000 1.200 42 L HN 0.785 8.954 8.230 0.084 0.111 0.436 43 L N 4.883 126.158 121.223 0.086 0.000 2.298 43 L HA 0.591 nan 4.340 nan 0.000 0.284 43 L C -2.149 174.767 176.870 0.078 0.000 1.013 43 L CA -1.203 53.671 54.840 0.057 0.000 0.824 43 L CB 1.815 43.888 42.059 0.023 0.000 1.221 43 L HN 0.561 8.852 8.230 0.101 0.000 0.418 44 V N 8.363 128.318 119.914 0.068 0.000 2.398 44 V HA 0.566 nan 4.120 nan 0.000 0.286 44 V C -1.973 174.136 176.094 0.026 0.000 1.026 44 V CA -1.621 60.725 62.300 0.076 0.000 0.868 44 V CB 1.658 33.527 31.823 0.076 0.000 0.982 44 V HN 1.169 9.276 8.190 0.054 0.115 0.443 45 S N 5.599 121.306 115.700 0.011 0.000 2.561 45 S HA 0.838 nan 4.470 nan 0.000 0.303 45 S C -1.420 173.157 174.600 -0.038 0.000 1.110 45 S CA -2.234 55.951 58.200 -0.026 0.000 1.034 45 S CB 1.726 64.905 63.200 -0.035 0.000 1.010 45 S HN 0.968 9.185 8.310 0.033 0.112 0.482 46 I N 6.254 126.783 120.570 -0.068 0.000 2.668 46 I HA 0.393 nan 4.170 nan 0.000 0.276 46 I C -1.947 174.123 176.117 -0.078 0.000 1.139 46 I CA -3.478 57.778 61.300 -0.074 0.000 1.133 46 I CB 0.752 38.685 38.000 -0.112 0.000 1.327 46 I HN 0.509 8.667 8.210 -0.087 0.000 0.520 47 P HA 0.142 nan 4.420 nan 0.000 0.275 47 P C -0.392 176.897 177.300 -0.018 0.000 1.228 47 P CA -0.444 62.633 63.100 -0.038 0.000 0.786 47 P CB 0.063 31.747 31.700 -0.026 0.000 0.927 48 T N -4.946 109.599 114.554 -0.015 0.000 3.151 48 T HA -0.426 nan 4.350 nan 0.000 0.438 48 T C 0.251 174.967 174.700 0.027 0.000 0.772 48 T CA 0.637 62.740 62.100 0.006 0.000 2.200 48 T CB -1.746 67.131 68.868 0.015 0.000 1.653 48 T HN 0.311 8.444 8.240 -0.025 0.092 0.581 49 L N 2.625 123.861 121.223 0.022 0.000 2.349 49 L HA 0.133 nan 4.340 nan 0.000 0.275 49 L C -1.689 175.232 176.870 0.086 0.000 1.115 49 L CA 0.370 55.248 54.840 0.063 0.000 0.820 49 L CB 1.534 43.619 42.059 0.044 0.000 1.135 49 L HN -0.179 8.046 8.230 -0.008 0.000 0.445 50 N N 6.732 125.504 118.700 0.122 0.000 2.722 50 N HA 0.271 nan 4.740 nan 0.000 0.242 50 N C -1.491 174.116 175.510 0.161 0.000 1.398 50 N CA 0.234 53.356 53.050 0.122 0.000 0.755 50 N CB 0.479 39.024 38.487 0.096 0.000 1.268 50 N HN 0.332 8.800 8.380 0.146 0.000 0.522 51 L N 0.895 122.229 121.223 0.185 0.000 2.376 51 L HA 0.543 nan 4.340 nan 0.000 0.267 51 L C -0.204 176.775 176.870 0.182 0.000 1.035 51 L CA -1.503 53.474 54.840 0.228 0.000 0.800 51 L CB 3.005 45.225 42.059 0.268 0.000 1.290 51 L HN 0.626 8.852 8.230 0.168 0.105 0.462 52 T N 3.559 118.229 114.554 0.194 0.000 2.863 52 T HA 0.135 nan 4.350 nan 0.000 0.299 52 T C 0.071 174.795 174.700 0.041 0.000 0.973 52 T CA 0.234 62.397 62.100 0.105 0.000 0.994 52 T CB -1.735 67.167 68.868 0.057 0.000 0.961 52 T HN -0.100 8.574 8.240 0.268 -0.273 0.552 53 c N 6.502 125.138 118.600 0.061 0.000 2.538 53 c HA -0.347 nan 4.570 nan 0.000 0.408 53 c C 1.580 175.676 174.090 0.009 0.000 1.421 53 c CA 2.019 58.379 56.329 0.051 0.000 1.642 53 c CB -1.271 41.271 42.510 0.053 0.000 2.553 53 c HN 0.541 8.816 8.230 0.076 0.000 0.604 54 G N 5.365 114.171 108.800 0.010 0.000 2.317 54 G HA2 -0.383 nan 3.960 nan 0.000 0.227 54 G HA3 -0.383 nan 3.960 nan 0.000 0.227 54 G C -0.023 174.849 174.900 -0.046 0.000 1.042 54 G CA 0.569 45.660 45.100 -0.014 0.000 0.623 54 G HN 0.515 8.828 8.290 0.039 0.000 0.509 55 K N 0.654 120.983 120.400 -0.118 0.000 2.360 55 K HA 0.185 nan 4.320 nan 0.000 0.196 55 K C -1.752 174.760 176.600 -0.147 0.000 1.049 55 K CA 0.512 56.657 56.287 -0.236 0.000 1.049 55 K CB 1.689 33.776 32.500 -0.688 0.000 0.881 55 K HN 0.102 8.087 8.250 -0.108 0.201 0.542 56 E N -3.708 116.468 120.200 -0.041 0.000 2.401 56 E HA 0.605 nan 4.350 nan 0.000 0.280 56 E C -2.197 174.440 176.600 0.062 0.000 1.039 56 E CA -0.632 55.735 56.400 -0.055 0.000 0.814 56 E CB 3.690 33.433 29.700 0.071 0.000 1.275 56 E HN -0.541 7.816 8.360 -0.004 0.000 0.448 57 Y N -6.597 113.619 120.300 -0.140 0.000 2.677 57 Y HA 0.596 nan 4.550 nan 0.000 0.334 57 Y C -3.118 172.753 175.900 -0.048 0.000 1.196 57 Y CA -1.402 56.669 58.100 -0.048 0.000 1.059 57 Y CB 2.048 40.463 38.460 -0.076 0.000 1.315 57 Y HN 0.404 8.273 8.280 -0.685 0.000 0.455 58 V N 0.021 120.129 119.914 0.324 0.000 2.495 58 V HA 0.576 nan 4.120 nan 0.000 0.298 58 V C -2.006 174.291 176.094 0.339 0.000 1.031 58 V CA -1.323 61.152 62.300 0.292 0.000 0.871 58 V CB 1.910 33.911 31.823 0.296 0.000 0.988 58 V HN 0.686 9.123 8.190 0.412 0.000 0.432 59 E N 6.722 127.079 120.200 0.261 0.000 2.248 59 E HA 0.745 nan 4.350 nan 0.000 0.267 59 E C -2.155 174.524 176.600 0.132 0.000 0.877 59 E CA -1.872 54.594 56.400 0.111 0.000 0.759 59 E CB 4.428 34.233 29.700 0.175 0.000 1.182 59 E HN 0.767 9.161 8.360 0.234 0.107 0.418 60 V N 6.012 125.984 119.914 0.097 0.000 2.370 60 V HA 0.686 nan 4.120 nan 0.000 0.283 60 V C -1.239 174.891 176.094 0.060 0.000 1.023 60 V CA -0.730 61.647 62.300 0.129 0.000 0.857 60 V CB 0.922 32.874 31.823 0.215 0.000 0.985 60 V HN 0.311 8.489 8.190 -0.020 0.000 0.443 61 L N 5.094 126.347 121.223 0.051 0.000 2.334 61 L HA 0.522 nan 4.340 nan 0.000 0.273 61 L C 0.273 177.157 176.870 0.023 0.000 1.013 61 L CA -1.533 53.322 54.840 0.025 0.000 0.816 61 L CB 1.635 43.704 42.059 0.017 0.000 1.278 61 L HN 0.882 9.150 8.230 0.062 0.000 0.431 62 E N 1.855 122.064 120.200 0.015 0.000 2.153 62 E HA -0.315 nan 4.350 nan 0.000 0.194 62 E C -0.031 176.575 176.600 0.009 0.000 0.988 62 E CA 2.784 59.193 56.400 0.014 0.000 0.811 62 E CB 0.777 30.482 29.700 0.009 0.000 0.746 62 E HN 0.549 8.914 8.360 0.009 0.000 0.466 63 G N -4.479 104.324 108.800 0.004 0.000 3.039 63 G HA2 0.196 nan 3.960 nan 0.000 0.202 63 G HA3 0.196 nan 3.960 nan 0.000 0.202 63 G C -3.024 171.872 174.900 -0.005 0.000 1.151 63 G CA -0.937 44.162 45.100 -0.001 0.000 0.836 63 G HN -0.459 7.812 8.290 0.003 0.021 0.598 64 A N -0.822 121.992 122.820 -0.010 0.000 2.429 64 A HA 0.205 nan 4.320 nan 0.000 0.242 64 A C -1.899 175.676 177.584 -0.015 0.000 1.088 64 A CA -0.938 51.089 52.037 -0.016 0.000 0.784 64 A CB -0.969 18.020 19.000 -0.018 0.000 1.038 64 A HN 0.045 8.189 8.150 -0.009 0.000 0.501 65 P HA -0.222 nan 4.420 nan 0.000 0.264 65 P C 0.021 177.310 177.300 -0.018 0.000 1.183 65 P CA 1.802 64.889 63.100 -0.021 0.000 0.763 65 P CB -0.251 31.430 31.700 -0.033 0.000 0.807 66 G N 2.023 110.814 108.800 -0.016 0.000 2.213 66 G HA2 -0.285 nan 3.960 nan 0.000 0.236 66 G HA3 -0.285 nan 3.960 nan 0.000 0.236 66 G C -0.364 174.528 174.900 -0.015 0.000 0.991 66 G CA -0.246 44.844 45.100 -0.016 0.000 0.629 66 G HN 0.401 8.683 8.290 -0.014 0.000 0.517 67 S N 1.428 117.121 115.700 -0.012 0.000 2.641 67 S HA 0.042 nan 4.470 nan 0.000 0.261 67 S C -0.390 174.203 174.600 -0.012 0.000 1.257 67 S CA -0.418 57.776 58.200 -0.010 0.000 0.983 67 S CB 1.836 65.032 63.200 -0.007 0.000 0.990 67 S HN -0.224 8.000 8.310 -0.011 0.079 0.572 68 K N 1.105 121.499 120.400 -0.010 0.000 2.472 68 K HA -0.164 nan 4.320 nan 0.000 0.280 68 K C -0.579 176.013 176.600 -0.014 0.000 1.028 68 K CA 0.985 57.264 56.287 -0.013 0.000 1.045 68 K CB 0.704 33.198 32.500 -0.009 0.000 0.902 68 K HN 0.385 8.631 8.250 -0.008 0.000 0.478 69 S N 4.058 119.742 115.700 -0.028 0.000 2.474 69 S HA 0.194 nan 4.470 nan 0.000 0.276 69 S C -0.006 174.568 174.600 -0.042 0.000 1.227 69 S CA 0.098 58.274 58.200 -0.040 0.000 1.050 69 S CB 0.175 63.334 63.200 -0.069 0.000 0.939 69 S HN 0.070 8.361 8.310 -0.032 0.000 0.490 70 L N 7.753 128.961 121.223 -0.025 0.000 2.270 70 L HA 0.228 nan 4.340 nan 0.000 0.210 70 L C -0.074 176.775 176.870 -0.035 0.000 1.104 70 L CA -0.265 54.574 54.840 -0.002 0.000 0.804 70 L CB 0.539 42.628 42.059 0.050 0.000 0.937 70 L HN 0.760 8.983 8.230 -0.012 0.000 0.450 71 G N -3.880 104.828 108.800 -0.154 0.000 2.355 71 G HA2 -0.045 nan 3.960 nan 0.000 0.296 71 G HA3 -0.045 nan 3.960 nan 0.000 0.296 71 G C -3.173 171.224 174.900 -0.838 0.000 1.507 71 G CA -0.015 44.841 45.100 -0.407 0.000 0.823 71 G HN -0.945 7.257 8.290 -0.146 0.000 0.569 72 K N 0.231 120.024 120.400 -1.013 0.000 2.443 72 K HA 0.919 nan 4.320 nan 0.000 0.252 72 K C -1.248 174.816 176.600 -0.893 0.000 0.933 72 K CA -0.926 54.827 56.287 -0.891 0.000 0.792 72 K CB 2.726 34.834 32.500 -0.654 0.000 1.185 72 K HN 0.109 7.891 8.250 -0.781 0.000 0.425 73 F N -1.363 118.617 119.950 0.049 0.000 2.662 73 F HA 0.449 nan 4.527 nan 0.000 0.312 73 F C -0.556 175.310 175.800 0.110 0.000 1.113 73 F CA -1.551 56.483 58.000 0.057 0.000 0.951 73 F CB 2.456 41.484 39.000 0.048 0.000 1.344 73 F HN 0.762 8.938 8.300 -0.206 0.000 0.462 74 c N -5.591 113.194 118.600 0.309 0.000 3.836 74 c HA 0.303 nan 4.570 nan 0.000 0.470 74 c C -0.898 173.302 174.090 0.184 0.000 1.496 74 c CA -0.568 55.900 56.329 0.232 0.000 2.135 74 c CB 2.177 44.791 42.510 0.174 0.000 3.162 74 c HN 0.624 9.026 8.230 0.287 0.000 0.666 75 E N -0.731 119.566 120.200 0.161 0.000 2.383 75 E HA 0.410 nan 4.350 nan 0.000 0.275 75 E C -1.250 175.388 176.600 0.063 0.000 0.918 75 E CA -0.508 55.953 56.400 0.101 0.000 0.764 75 E CB 3.614 33.364 29.700 0.084 0.000 1.252 75 E HN -0.392 8.083 8.360 0.192 0.000 0.449 76 G N 0.305 109.114 108.800 0.014 0.000 2.093 76 G HA2 0.009 nan 3.960 nan 0.000 0.298 76 G HA3 0.009 nan 3.960 nan 0.000 0.298 76 G C -1.362 173.512 174.900 -0.044 0.000 1.713 76 G CA 0.244 45.323 45.100 -0.035 0.000 0.907 76 G HN -0.072 8.232 8.290 0.023 0.000 0.702 77 L N 1.233 122.438 121.223 -0.030 0.000 2.042 77 L HA -0.015 nan 4.340 nan 0.000 0.210 77 L C -1.038 175.807 176.870 -0.043 0.000 1.076 77 L CA 2.088 56.914 54.840 -0.025 0.000 0.749 77 L CB 0.430 42.480 42.059 -0.015 0.000 0.893 77 L HN 0.264 8.481 8.230 -0.022 0.000 0.432 78 S N -5.728 109.932 115.700 -0.065 0.000 2.592 78 S HA 0.175 nan 4.470 nan 0.000 0.275 78 S C -1.266 173.263 174.600 -0.119 0.000 1.169 78 S CA -0.097 58.056 58.200 -0.078 0.000 0.958 78 S CB 0.957 64.126 63.200 -0.052 0.000 1.095 78 S HN -0.669 7.601 8.310 -0.068 0.000 0.471 79 I N 8.607 129.078 120.570 -0.164 0.000 2.418 79 I HA 0.237 nan 4.170 nan 0.000 0.287 79 I C -2.061 173.976 176.117 -0.132 0.000 1.008 79 I CA -0.435 60.733 61.300 -0.221 0.000 1.104 79 I CB 3.002 40.717 38.000 -0.474 0.000 1.264 79 I HN -0.061 8.060 8.210 -0.148 0.000 0.438 80 L N 8.173 129.348 121.223 -0.079 0.000 2.385 80 L HA 0.512 nan 4.340 nan 0.000 0.273 80 L C -1.616 175.248 176.870 -0.011 0.000 0.990 80 L CA -0.975 53.842 54.840 -0.039 0.000 0.821 80 L CB 2.364 44.405 42.059 -0.030 0.000 1.279 80 L HN 0.056 8.242 8.230 -0.073 0.000 0.412 81 N N 5.160 123.866 118.700 0.009 0.000 2.242 81 N HA 0.396 nan 4.740 nan 0.000 0.292 81 N C -2.730 172.801 175.510 0.035 0.000 1.125 81 N CA -0.292 52.777 53.050 0.032 0.000 0.783 81 N CB 4.082 42.602 38.487 0.055 0.000 1.558 81 N HN 0.710 9.094 8.380 0.007 0.000 0.472 82 R N 2.995 123.517 120.500 0.036 0.000 2.409 82 R HA 0.550 nan 4.340 nan 0.000 0.313 82 R C -0.904 175.421 176.300 0.041 0.000 0.953 82 R CA -1.139 54.984 56.100 0.039 0.000 0.849 82 R CB 1.400 31.720 30.300 0.033 0.000 1.171 82 R HN 0.363 8.654 8.270 0.036 0.000 0.458 83 G N 5.649 114.476 108.800 0.046 0.000 3.105 83 G HA2 0.538 nan 3.960 nan 0.000 0.277 83 G HA3 0.538 nan 3.960 nan 0.000 0.277 83 G C -2.443 172.483 174.900 0.043 0.000 1.375 83 G CA -1.278 43.846 45.100 0.040 0.000 0.962 83 G HN 0.848 9.061 8.290 0.054 0.110 0.541 84 S N -1.682 114.038 115.700 0.034 0.000 2.718 84 S HA 0.587 nan 4.470 nan 0.000 0.300 84 S C -0.162 174.456 174.600 0.030 0.000 1.117 84 S CA -1.459 56.763 58.200 0.036 0.000 1.002 84 S CB 2.228 65.443 63.200 0.025 0.000 1.092 84 S HN 0.176 8.502 8.310 0.028 0.000 0.542 88 M N 3.449 123.039 119.600 -0.018 0.000 2.249 88 M HA -0.093 nan 4.480 nan 0.000 0.340 88 M C -1.970 174.316 176.300 -0.024 0.000 1.166 88 M CA 1.183 56.476 55.300 -0.012 0.000 1.115 88 M CB 1.302 33.900 32.600 -0.002 0.000 1.606 88 M HN -0.532 7.672 8.290 -0.015 0.077 0.448 89 T N 2.683 117.238 114.554 0.001 0.000 2.863 89 T HA 0.696 nan 4.350 nan 0.000 0.285 89 T C -2.018 172.721 174.700 0.066 0.000 1.009 89 T CA -2.083 60.028 62.100 0.019 0.000 0.989 89 T CB 2.612 71.486 68.868 0.010 0.000 1.004 89 T HN -0.218 8.028 8.240 0.010 0.000 0.455 90 V N 4.620 124.610 119.914 0.126 0.000 2.459 90 V HA 0.812 nan 4.120 nan 0.000 0.295 90 V C -2.093 174.187 176.094 0.310 0.000 1.029 90 V CA -1.329 61.090 62.300 0.198 0.000 0.874 90 V CB 2.016 33.939 31.823 0.166 0.000 0.985 90 V HN 0.877 9.154 8.190 0.144 0.000 0.438 91 K N 6.395 126.943 120.400 0.246 0.000 2.378 91 K HA 0.804 nan 4.320 nan 0.000 0.252 91 K C -2.741 173.977 176.600 0.196 0.000 0.931 91 K CA -1.807 54.590 56.287 0.184 0.000 0.794 91 K CB 4.506 37.050 32.500 0.074 0.000 1.181 91 K HN 0.820 9.198 8.250 0.212 0.000 0.425 92 Y N 6.668 126.987 120.300 0.032 0.000 2.376 92 Y HA 0.659 nan 4.550 nan 0.000 0.340 92 Y C -2.869 172.896 175.900 -0.225 0.000 0.965 92 Y CA -1.845 56.203 58.100 -0.088 0.000 1.078 92 Y CB 3.606 42.089 38.460 0.038 0.000 1.193 92 Y HN 1.006 9.380 8.280 0.157 0.000 0.452 93 K N 6.415 126.031 120.400 -1.306 0.000 2.464 93 K HA 0.778 nan 4.320 nan 0.000 0.253 93 K C -2.607 173.350 176.600 -1.072 0.000 0.933 93 K CA -1.549 54.111 56.287 -1.045 0.000 0.801 93 K CB 4.520 36.457 32.500 -0.938 0.000 1.271 93 K HN 0.623 7.955 8.250 -1.529 0.000 0.430 94 R N 0.701 120.885 120.500 -0.527 0.000 2.836 94 R HA 0.777 nan 4.340 nan 0.000 0.269 94 R C -1.825 174.446 176.300 -0.048 0.000 1.010 94 R CA -1.714 54.262 56.100 -0.207 0.000 0.930 94 R CB 2.962 33.312 30.300 0.083 0.000 1.218 94 R HN 0.655 8.721 8.270 -0.341 0.000 0.473 95 D N 0.530 120.945 120.400 0.024 0.000 2.341 95 D HA 0.171 nan 4.640 nan 0.000 0.245 95 D C 0.305 176.662 176.300 0.096 0.000 1.106 95 D CA 0.109 54.136 54.000 0.045 0.000 0.905 95 D CB 1.238 42.058 40.800 0.032 0.000 1.202 95 D HN -0.036 8.353 8.370 0.031 0.000 0.426 96 S N 1.465 117.206 115.700 0.069 0.000 2.552 96 S HA -0.107 nan 4.470 nan 0.000 0.289 96 S C 1.024 175.677 174.600 0.089 0.000 1.304 96 S CA 2.224 60.468 58.200 0.074 0.000 1.063 96 S CB 0.510 63.741 63.200 0.050 0.000 0.848 96 S HN 0.321 8.659 8.310 0.047 0.000 0.499 97 G N 4.878 113.732 108.800 0.090 0.000 2.175 97 G HA2 -0.339 nan 3.960 nan 0.000 0.244 97 G HA3 -0.339 nan 3.960 nan 0.000 0.244 97 G C -0.795 174.179 174.900 0.123 0.000 0.982 97 G CA 0.421 45.573 45.100 0.086 0.000 0.641 97 G HN 0.508 8.847 8.290 0.083 0.000 0.527 98 H N 2.965 122.070 119.070 0.058 0.000 2.551 98 H HA 0.445 nan 4.556 nan 0.000 0.321 98 H C -2.343 173.042 175.328 0.094 0.000 1.028 98 H CA -2.774 53.316 56.048 0.071 0.000 1.215 98 H CB 1.186 30.992 29.762 0.074 0.000 1.414 98 H HN -0.415 7.927 8.280 0.202 0.059 0.480 99 P HA -0.012 nan 4.420 nan 0.000 0.271 99 P C -1.036 176.153 177.300 -0.186 0.000 1.220 99 P CA -0.479 62.492 63.100 -0.214 0.000 0.768 99 P CB 0.843 32.433 31.700 -0.184 0.000 0.848 100 A N 3.666 126.521 122.820 0.058 0.000 2.540 100 A HA -0.088 nan 4.320 nan 0.000 0.239 100 A C 0.168 177.832 177.584 0.132 0.000 1.061 100 A CA 0.464 52.640 52.037 0.230 0.000 0.758 100 A CB 0.120 19.253 19.000 0.220 0.000 0.991 100 A HN 0.169 8.354 8.150 0.057 0.000 0.502 101 S N 2.845 118.698 115.700 0.256 0.000 2.632 101 S HA 0.320 nan 4.470 nan 0.000 0.271 101 S C -1.920 172.762 174.600 0.137 0.000 1.260 101 S CA -1.427 56.889 58.200 0.193 0.000 1.010 101 S CB -0.358 63.007 63.200 0.274 0.000 0.965 101 S HN -0.234 8.612 8.310 0.428 -0.280 0.534 102 P HA 0.155 nan 4.420 nan 0.000 0.271 102 P C -1.839 175.501 177.300 0.066 0.000 1.220 102 P CA 0.327 63.411 63.100 -0.028 0.000 0.768 102 P CB -0.140 31.567 31.700 0.012 0.000 0.848 103 Y N 1.204 121.530 120.300 0.043 0.000 2.644 103 Y HA 0.536 nan 4.550 nan 0.000 0.338 103 Y C -2.728 173.150 175.900 -0.035 0.000 1.119 103 Y CA -2.780 55.327 58.100 0.011 0.000 1.060 103 Y CB 2.851 41.311 38.460 0.001 0.000 1.294 103 Y HN 0.634 8.589 8.280 -0.542 0.000 0.472 104 E N 0.134 120.410 120.200 0.127 0.000 2.349 104 E HA 0.303 nan 4.350 nan 0.000 0.290 104 E C -1.923 174.617 176.600 -0.100 0.000 0.901 104 E CA -0.417 55.907 56.400 -0.128 0.000 0.800 104 E CB 3.165 32.790 29.700 -0.124 0.000 1.303 104 E HN 0.023 8.498 8.360 0.191 0.000 0.397 105 I N 6.738 127.203 120.570 -0.174 0.000 2.433 105 I HA 0.370 nan 4.170 nan 0.000 0.292 105 I C -1.424 174.629 176.117 -0.107 0.000 1.001 105 I CA -0.726 60.504 61.300 -0.117 0.000 1.119 105 I CB 3.385 41.297 38.000 -0.147 0.000 1.289 105 I HN 0.561 8.599 8.210 -0.287 0.000 0.438 106 I N 6.007 126.558 120.570 -0.031 0.000 2.378 106 I HA 0.679 nan 4.170 nan 0.000 0.291 106 I C -1.497 174.676 176.117 0.094 0.000 0.992 106 I CA -1.151 60.147 61.300 -0.004 0.000 1.154 106 I CB 1.564 39.560 38.000 -0.006 0.000 1.315 106 I HN 0.828 9.024 8.210 -0.023 0.000 0.448 107 F N 4.437 124.393 119.950 0.011 0.000 2.520 107 F HA 0.994 nan 4.527 nan 0.000 0.322 107 F C -2.688 173.151 175.800 0.064 0.000 1.103 107 F CA -2.809 55.197 58.000 0.009 0.000 0.926 107 F CB 2.500 41.485 39.000 -0.025 0.000 1.154 107 F HN 0.341 8.440 8.300 -0.336 0.000 0.453 108 L N 0.100 121.377 121.223 0.090 0.000 2.409 108 L HA 0.624 nan 4.340 nan 0.000 0.262 108 L C -1.704 175.201 176.870 0.057 0.000 0.992 108 L CA -1.204 53.641 54.840 0.007 0.000 0.817 108 L CB 4.855 46.864 42.059 -0.082 0.000 1.350 108 L HN 0.746 9.068 8.230 0.153 0.000 0.411 109 R N 1.440 121.952 120.500 0.020 0.000 2.316 109 R HA -0.014 nan 4.340 nan 0.000 0.314 109 R C -0.760 175.516 176.300 -0.041 0.000 1.069 109 R CA 0.110 56.208 56.100 -0.004 0.000 0.959 109 R CB 0.840 31.081 30.300 -0.097 0.000 0.987 109 R HN 0.233 8.406 8.270 -0.002 0.096 0.446 110 D N 7.427 127.839 120.400 0.020 0.000 2.352 110 D HA 0.054 nan 4.640 nan 0.000 0.245 110 D C -1.489 174.839 176.300 0.046 0.000 1.224 110 D CA 0.652 54.668 54.000 0.027 0.000 0.879 110 D CB 0.281 41.116 40.800 0.060 0.000 1.057 110 D HN 0.125 8.536 8.370 0.069 0.000 0.491 111 S N 2.566 118.257 115.700 -0.014 0.000 2.570 111 S HA 0.269 nan 4.470 nan 0.000 0.270 111 S C -0.229 174.370 174.600 -0.002 0.000 1.149 111 S CA -0.628 57.578 58.200 0.009 0.000 0.837 111 S CB 1.465 64.576 63.200 -0.147 0.000 1.124 111 S HN -0.223 8.062 8.310 -0.042 0.000 0.465 112 Q N 2.206 122.024 119.800 0.029 0.000 2.246 112 Q HA 0.261 nan 4.340 nan 0.000 0.222 112 Q C -0.193 175.813 176.000 0.010 0.000 0.851 112 Q CA 0.031 55.841 55.803 0.013 0.000 0.945 112 Q CB 0.976 29.726 28.738 0.021 0.000 1.122 112 Q HN 0.489 8.800 8.270 0.069 0.000 0.508 113 G N 0.000 108.811 108.800 0.018 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 nan 3.960 nan 0.000 0.244 113 G CA 0.000 45.109 45.100 0.015 0.000 0.502 113 G HN 0.000 8.307 8.290 0.028 0.000 0.925