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 2c3h_1_D DATA FIRST_RESID 5 DATA SEQUENCE GLTIYFKKPD SWGTPHLYYY DTNPKVDEPT WSEAPEMEHY EGDWYTHTIE DATA SEQUENCE GVESVRLLFK DRGTNQWPGP GEPGFFRDQD GWFDGEWHVD RP 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.819 174.900 -0.135 0.000 0.946 5 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 6 L N 0.483 121.601 121.223 -0.174 0.000 2.482 6 L HA 0.791 5.132 4.340 0.002 0.000 0.269 6 L C -0.473 176.274 176.870 -0.205 0.000 0.967 6 L CA -0.214 54.515 54.840 -0.184 0.000 0.851 6 L CB 2.254 44.179 42.059 -0.222 0.000 1.242 6 L HN 0.545 nan 8.230 nan 0.000 0.404 7 T N 6.305 120.742 114.554 -0.196 0.000 2.771 7 T HA 0.684 5.035 4.350 0.002 0.000 0.281 7 T C -0.217 174.290 174.700 -0.321 0.000 0.982 7 T CA -0.001 61.917 62.100 -0.303 0.000 0.978 7 T CB 0.725 69.388 68.868 -0.341 0.000 0.930 7 T HN 0.413 nan 8.240 nan 0.000 0.447 8 I N 2.979 123.347 120.570 -0.337 0.000 2.493 8 I HA 0.474 4.646 4.170 0.002 0.000 0.298 8 I C -1.025 174.847 176.117 -0.408 0.000 0.998 8 I CA -0.903 60.324 61.300 -0.122 0.000 1.137 8 I CB 1.475 39.592 38.000 0.196 0.000 1.310 8 I HN 0.573 nan 8.210 nan 0.000 0.445 9 Y N 5.221 125.465 120.300 -0.094 0.000 2.376 9 Y HA 0.611 5.163 4.550 0.002 0.000 0.340 9 Y C -0.748 175.358 175.900 0.343 0.000 0.965 9 Y CA -0.735 57.271 58.100 -0.156 0.000 1.078 9 Y CB 1.902 39.678 38.460 -1.139 0.000 1.193 9 Y HN 0.379 nan 8.280 nan 0.000 0.452 10 F N 3.312 123.441 119.950 0.297 0.000 2.569 10 F HA 0.531 5.059 4.527 0.002 0.000 0.312 10 F C -1.143 174.470 175.800 -0.311 0.000 1.109 10 F CA -1.410 56.481 58.000 -0.181 0.000 0.919 10 F CB 1.637 40.232 39.000 -0.676 0.000 1.211 10 F HN 0.359 nan 8.300 nan 0.000 0.446 11 K N 6.123 125.520 120.400 -1.672 0.000 2.299 11 K HA 0.219 4.540 4.320 0.002 0.000 0.268 11 K C -0.435 175.156 176.600 -1.681 0.000 1.075 11 K CA -0.641 54.587 56.287 -1.766 0.000 0.936 11 K CB 0.648 31.854 32.500 -2.156 0.000 1.228 11 K HN 0.723 nan 8.250 nan 0.000 0.454 12 K N 5.789 125.565 120.400 -1.041 0.000 2.436 12 K HA 0.103 4.424 4.320 0.002 0.000 0.282 12 K C -2.231 174.053 176.600 -0.526 0.000 1.044 12 K CA -1.361 54.503 56.287 -0.705 0.000 1.028 12 K CB 0.421 32.846 32.500 -0.126 0.000 0.919 12 K HN 0.307 nan 8.250 nan 0.000 0.474 13 P HA -0.023 nan 4.420 nan 0.000 0.267 13 P C -0.094 177.166 177.300 -0.067 0.000 1.200 13 P CA -0.189 62.730 63.100 -0.300 0.000 0.772 13 P CB 0.586 32.099 31.700 -0.313 0.000 0.855 14 D N 0.907 121.301 120.400 -0.011 0.000 2.116 14 D HA -0.164 4.478 4.640 0.002 0.000 0.193 14 D C 1.694 178.071 176.300 0.129 0.000 0.998 14 D CA 2.050 56.081 54.000 0.051 0.000 0.836 14 D CB -0.614 40.207 40.800 0.035 0.000 0.951 14 D HN 0.463 nan 8.370 nan 0.000 0.449 15 S N -0.950 114.855 115.700 0.176 0.000 2.595 15 S HA -0.109 4.362 4.470 0.002 0.000 0.235 15 S C 0.353 175.161 174.600 0.347 0.000 0.974 15 S CA -0.047 58.292 58.200 0.231 0.000 0.942 15 S CB -0.281 63.047 63.200 0.214 0.000 0.766 15 S HN 0.128 nan 8.310 nan 0.000 0.536 16 W N 1.347 122.687 121.300 0.068 0.000 2.436 16 W HA 0.745 5.406 4.660 0.002 0.000 0.347 16 W C 1.023 177.580 176.519 0.063 0.000 1.136 16 W CA -0.783 56.612 57.345 0.084 0.000 1.286 16 W CB 0.452 29.993 29.460 0.136 0.000 1.253 16 W HN 0.148 nan 8.180 nan 0.000 0.617 17 G N 0.270 109.208 108.800 0.230 0.000 2.588 17 G HA2 0.297 4.258 3.960 0.002 0.000 0.278 17 G HA3 0.297 4.258 3.960 0.002 0.000 0.278 17 G C -0.426 174.589 174.900 0.192 0.000 1.307 17 G CA -0.598 44.599 45.100 0.162 0.000 1.016 17 G HN 0.280 nan 8.290 nan 0.000 0.503 18 T N 2.673 117.299 114.554 0.120 0.000 2.891 18 T HA 0.205 4.556 4.350 0.002 0.000 0.296 18 T C -2.047 172.701 174.700 0.082 0.000 1.025 18 T CA -0.007 62.094 62.100 0.001 0.000 1.149 18 T CB 0.704 69.604 68.868 0.053 0.000 1.007 18 T HN 0.220 nan 8.240 nan 0.000 0.528 19 P HA 0.313 nan 4.420 nan 0.000 0.275 19 P C -0.647 176.720 177.300 0.112 0.000 1.227 19 P CA -0.274 62.960 63.100 0.224 0.000 0.781 19 P CB 0.493 32.349 31.700 0.261 0.000 0.906 20 H N 0.588 119.702 119.070 0.073 0.000 2.622 20 H HA 0.553 5.110 4.556 0.002 0.000 0.363 20 H C -0.814 174.521 175.328 0.013 0.000 1.151 20 H CA -0.701 55.339 56.048 -0.013 0.000 1.184 20 H CB 1.257 30.947 29.762 -0.119 0.000 1.643 20 H HN 0.205 nan 8.280 nan 0.000 0.531 21 L N 3.786 125.044 121.223 0.058 0.000 2.277 21 L HA 0.260 4.601 4.340 0.002 0.000 0.284 21 L C -1.437 175.482 176.870 0.082 0.000 1.028 21 L CA -0.635 54.240 54.840 0.058 0.000 0.835 21 L CB -0.219 41.869 42.059 0.048 0.000 1.215 21 L HN 0.565 nan 8.230 nan 0.000 0.425 22 Y N 6.066 126.331 120.300 -0.060 0.000 2.308 22 Y HA 0.590 5.142 4.550 0.002 0.000 0.329 22 Y C -1.127 174.837 175.900 0.107 0.000 1.111 22 Y CA -0.473 57.589 58.100 -0.063 0.000 1.179 22 Y CB 0.789 39.239 38.460 -0.016 0.000 1.201 22 Y HN 0.594 nan 8.280 nan 0.000 0.483 23 Y N 4.434 124.317 120.300 -0.696 0.000 2.597 23 Y HA 0.695 5.246 4.550 0.002 0.000 0.340 23 Y C -1.843 173.774 175.900 -0.471 0.000 1.097 23 Y CA -1.856 55.947 58.100 -0.496 0.000 1.037 23 Y CB 0.968 39.262 38.460 -0.278 0.000 1.305 23 Y HN 0.644 nan 8.280 nan 0.000 0.463 24 Y N -1.664 118.534 120.300 -0.170 0.000 2.725 24 Y HA 0.604 5.155 4.550 0.002 0.000 0.333 24 Y C -0.546 175.361 175.900 0.012 0.000 1.242 24 Y CA -1.786 56.251 58.100 -0.105 0.000 1.059 24 Y CB 0.855 39.249 38.460 -0.110 0.000 1.306 24 Y HN 0.634 nan 8.280 nan 0.000 0.454 25 D N -0.061 120.404 120.400 0.108 0.000 2.911 25 D HA -0.157 4.484 4.640 0.002 0.000 0.227 25 D C -0.172 176.120 176.300 -0.014 0.000 1.164 25 D CA 1.581 55.595 54.000 0.022 0.000 0.782 25 D CB -1.507 39.241 40.800 -0.085 0.000 1.094 25 D HN 0.984 nan 8.370 nan 0.000 0.425 26 T N -1.793 112.770 114.554 0.015 0.000 2.937 26 T HA 0.242 4.593 4.350 0.002 0.000 0.316 26 T C 0.282 174.980 174.700 -0.003 0.000 1.079 26 T CA -0.387 61.706 62.100 -0.011 0.000 1.131 26 T CB 1.412 70.296 68.868 0.028 0.000 1.000 26 T HN 0.200 nan 8.240 nan 0.000 0.549 27 N N 3.003 121.686 118.700 -0.029 0.000 2.549 27 N HA 0.442 5.184 4.740 0.002 0.000 0.290 27 N C -3.104 172.385 175.510 -0.034 0.000 1.122 27 N CA -1.743 51.300 53.050 -0.012 0.000 0.885 27 N CB 1.852 40.347 38.487 0.012 0.000 1.455 27 N HN 0.324 nan 8.380 nan 0.000 0.521 28 P HA 0.169 nan 4.420 nan 0.000 0.274 28 P C -0.618 176.681 177.300 -0.001 0.000 1.237 28 P CA -0.439 62.656 63.100 -0.008 0.000 0.793 28 P CB 0.551 32.246 31.700 -0.009 0.000 0.977 29 K N 0.985 121.393 120.400 0.013 0.000 2.550 29 K HA 0.218 4.539 4.320 0.002 0.000 0.280 29 K C -0.566 176.049 176.600 0.026 0.000 0.987 29 K CA 0.870 57.172 56.287 0.025 0.000 1.048 29 K CB -0.536 31.981 32.500 0.029 0.000 0.879 29 K HN 0.217 nan 8.250 nan 0.000 0.491 30 V N 3.124 123.065 119.914 0.045 0.000 3.204 30 V HA 0.135 4.256 4.120 0.002 0.000 0.298 30 V C -1.285 174.862 176.094 0.089 0.000 1.328 30 V CA -1.138 61.195 62.300 0.055 0.000 1.035 30 V CB 2.322 34.168 31.823 0.038 0.000 1.095 30 V HN 0.826 nan 8.190 nan 0.000 0.442 31 D N 2.564 123.019 120.400 0.092 0.000 2.488 31 D HA 0.218 4.859 4.640 0.002 0.000 0.238 31 D C -0.142 176.231 176.300 0.121 0.000 1.138 31 D CA 0.664 54.717 54.000 0.088 0.000 0.873 31 D CB 0.617 41.462 40.800 0.075 0.000 1.183 31 D HN 0.509 nan 8.370 nan 0.000 0.458 32 E N 2.313 122.537 120.200 0.040 0.000 2.267 32 E HA 0.284 4.635 4.350 0.002 0.000 0.248 32 E C -2.269 174.251 176.600 -0.133 0.000 0.899 32 E CA -1.700 54.650 56.400 -0.083 0.000 0.764 32 E CB 1.355 31.040 29.700 -0.026 0.000 1.227 32 E HN 0.123 nan 8.360 nan 0.000 0.421 33 P HA -0.071 nan 4.420 nan 0.000 0.264 33 P C -0.109 177.210 177.300 0.032 0.000 1.183 33 P CA 0.284 63.318 63.100 -0.109 0.000 0.763 33 P CB 0.498 32.100 31.700 -0.163 0.000 0.807 34 T N 2.395 117.006 114.554 0.096 0.000 2.848 34 T HA -0.169 4.182 4.350 0.002 0.000 0.340 34 T C 1.174 176.031 174.700 0.262 0.000 1.091 34 T CA 0.178 62.385 62.100 0.179 0.000 1.123 34 T CB 0.123 69.042 68.868 0.086 0.000 1.042 34 T HN 0.514 nan 8.240 nan 0.000 0.544 35 W N 2.131 123.388 121.300 -0.072 0.000 2.315 35 W HA -0.254 4.407 4.660 0.002 0.000 0.323 35 W C 2.370 178.789 176.519 -0.166 0.000 1.233 35 W CA 1.991 59.129 57.345 -0.345 0.000 1.267 35 W CB -0.668 28.512 29.460 -0.467 0.000 1.160 35 W HN 0.803 nan 8.180 nan 0.000 0.474 36 S N -0.535 115.158 115.700 -0.010 0.000 2.603 36 S HA -0.170 4.301 4.470 0.002 0.000 0.229 36 S C 1.400 175.913 174.600 -0.144 0.000 0.972 36 S CA 1.268 59.375 58.200 -0.154 0.000 0.935 36 S CB -0.205 62.966 63.200 -0.047 0.000 0.769 36 S HN 0.549 nan 8.310 nan 0.000 0.536 37 E N 0.855 121.013 120.200 -0.070 0.000 2.498 37 E HA 0.374 4.726 4.350 0.002 0.000 0.203 37 E C 0.525 177.114 176.600 -0.018 0.000 1.013 37 E CA -0.070 56.311 56.400 -0.032 0.000 0.927 37 E CB 0.255 29.957 29.700 0.004 0.000 1.012 37 E HN 0.627 nan 8.360 nan 0.000 0.482 38 A N 3.302 126.096 122.820 -0.042 0.000 2.598 38 A HA 0.064 4.385 4.320 0.002 0.000 0.239 38 A C -2.246 175.405 177.584 0.112 0.000 1.032 38 A CA -0.708 51.323 52.037 -0.010 0.000 0.760 38 A CB -0.292 18.681 19.000 -0.044 0.000 0.946 38 A HN 0.137 nan 8.150 nan 0.000 0.512 39 P HA 0.088 nan 4.420 nan 0.000 0.267 39 P C -0.013 177.153 177.300 -0.223 0.000 1.209 39 P CA -0.111 62.960 63.100 -0.048 0.000 0.763 39 P CB 0.395 32.024 31.700 -0.117 0.000 0.816 40 E N 3.175 123.151 120.200 -0.372 0.000 2.534 40 E HA -0.041 4.311 4.350 0.002 0.000 0.264 40 E C -0.160 176.261 176.600 -0.298 0.000 0.981 40 E CA 0.168 56.076 56.400 -0.820 0.000 0.948 40 E CB 0.256 29.684 29.700 -0.453 0.000 0.934 40 E HN 0.382 nan 8.360 nan 0.000 0.459 41 M N 3.499 122.973 119.600 -0.209 0.000 2.211 41 M HA 0.111 4.592 4.480 0.002 0.000 0.356 41 M C -0.031 176.436 176.300 0.279 0.000 1.216 41 M CA 0.103 55.467 55.300 0.106 0.000 1.134 41 M CB 0.938 33.657 32.600 0.198 0.000 1.564 41 M HN 0.380 nan 8.290 nan 0.000 0.463 42 E N 0.957 121.341 120.200 0.306 0.000 2.360 42 E HA 0.029 4.380 4.350 0.002 0.000 0.269 42 E C -0.550 176.285 176.600 0.392 0.000 1.022 42 E CA -0.229 56.356 56.400 0.308 0.000 0.887 42 E CB 0.396 30.216 29.700 0.200 0.000 0.990 42 E HN 0.420 nan 8.360 nan 0.000 0.426 43 H N 1.902 121.105 119.070 0.222 0.000 2.928 43 H HA -0.083 4.474 4.556 0.002 0.000 0.338 43 H C -0.342 174.992 175.328 0.010 0.000 1.047 43 H CA 0.660 56.632 56.048 -0.126 0.000 1.435 43 H CB 0.289 29.981 29.762 -0.117 0.000 1.428 43 H HN 0.636 nan 8.280 nan 0.000 0.590 44 Y N 3.428 123.238 120.300 -0.817 0.000 2.439 44 Y HA 0.203 4.754 4.550 0.002 0.000 0.281 44 Y C -0.316 175.278 175.900 -0.510 0.000 1.145 44 Y CA 0.799 58.653 58.100 -0.409 0.000 1.252 44 Y CB 0.724 39.154 38.460 -0.050 0.000 1.271 44 Y HN 0.833 nan 8.280 nan 0.000 0.516 45 E N -0.871 119.021 120.200 -0.513 0.000 2.431 45 E HA 0.448 4.800 4.350 0.002 0.000 0.287 45 E C 0.176 176.818 176.600 0.070 0.000 1.032 45 E CA -0.403 55.835 56.400 -0.270 0.000 0.839 45 E CB 0.887 30.482 29.700 -0.176 0.000 1.218 45 E HN 0.612 nan 8.360 nan 0.000 0.424 46 G N 2.993 111.921 108.800 0.214 0.000 2.611 46 G HA2 -0.362 3.599 3.960 0.002 0.000 0.301 46 G HA3 -0.362 3.599 3.960 0.002 0.000 0.301 46 G C 0.264 175.287 174.900 0.204 0.000 1.233 46 G CA 0.569 45.792 45.100 0.204 0.000 0.993 46 G HN 0.718 nan 8.290 nan 0.000 0.553 47 D N 0.598 121.060 120.400 0.104 0.000 2.349 47 D HA 0.126 4.767 4.640 0.002 0.000 0.224 47 D C 0.371 176.613 176.300 -0.096 0.000 1.029 47 D CA 0.455 54.444 54.000 -0.019 0.000 0.879 47 D CB -0.008 40.678 40.800 -0.190 0.000 0.906 47 D HN 0.329 nan 8.370 nan 0.000 0.528 48 W N 0.337 121.618 121.300 -0.031 0.000 2.469 48 W HA 0.403 5.064 4.660 0.002 0.000 0.320 48 W C -0.083 176.347 176.519 -0.149 0.000 1.086 48 W CA -0.663 56.697 57.345 0.026 0.000 1.211 48 W CB 0.704 30.278 29.460 0.190 0.000 1.298 48 W HN -0.209 nan 8.180 nan 0.000 0.525 49 Y N 0.803 121.309 120.300 0.344 0.000 2.602 49 Y HA 0.674 5.225 4.550 0.002 0.000 0.342 49 Y C 0.319 176.345 175.900 0.211 0.000 1.029 49 Y CA -1.103 57.161 58.100 0.272 0.000 1.080 49 Y CB 2.626 41.240 38.460 0.256 0.000 1.284 49 Y HN 0.227 nan 8.280 nan 0.000 0.485 50 T N -0.206 114.508 114.554 0.267 0.000 2.894 50 T HA 0.552 4.903 4.350 0.002 0.000 0.309 50 T C -2.372 172.368 174.700 0.067 0.000 1.208 50 T CA -0.475 61.588 62.100 -0.061 0.000 1.016 50 T CB 1.269 69.930 68.868 -0.345 0.000 1.192 50 T HN 0.784 nan 8.240 nan 0.000 0.491 51 H N 0.198 119.172 119.070 -0.160 0.000 3.085 51 H HA 0.575 5.132 4.556 0.002 0.000 0.356 51 H C -1.311 173.912 175.328 -0.175 0.000 1.178 51 H CA -0.234 55.759 56.048 -0.090 0.000 1.214 51 H CB 2.131 31.892 29.762 -0.002 0.000 1.881 51 H HN 0.616 nan 8.280 nan 0.000 0.538 52 T N 5.940 120.080 114.554 -0.690 0.000 2.770 52 T HA 0.380 4.731 4.350 0.002 0.000 0.283 52 T C 0.205 174.577 174.700 -0.547 0.000 0.988 52 T CA -0.660 61.148 62.100 -0.487 0.000 0.957 52 T CB 0.134 68.798 68.868 -0.339 0.000 0.930 52 T HN 0.393 nan 8.240 nan 0.000 0.443 53 I N 3.539 123.918 120.570 -0.318 0.000 2.363 53 I HA 0.203 4.374 4.170 0.002 0.000 0.292 53 I C 0.743 176.718 176.117 -0.237 0.000 1.075 53 I CA -0.681 60.437 61.300 -0.303 0.000 1.333 53 I CB 0.371 38.062 38.000 -0.516 0.000 1.415 53 I HN 0.406 nan 8.210 nan 0.000 0.502 54 E N 4.853 124.951 120.200 -0.170 0.000 2.366 54 E HA 0.244 4.595 4.350 0.002 0.000 0.266 54 E C 1.049 177.587 176.600 -0.103 0.000 1.051 54 E CA 0.198 56.525 56.400 -0.121 0.000 0.884 54 E CB 1.252 30.904 29.700 -0.080 0.000 1.006 54 E HN 0.932 nan 8.360 nan 0.000 0.417 55 G N 0.772 109.520 108.800 -0.087 0.000 2.132 55 G HA2 -0.230 3.731 3.960 0.002 0.000 0.234 55 G HA3 -0.230 3.731 3.960 0.002 0.000 0.234 55 G C -0.170 174.686 174.900 -0.072 0.000 0.989 55 G CA 0.211 45.273 45.100 -0.064 0.000 0.676 55 G HN 0.407 nan 8.290 nan 0.000 0.522 56 V N -0.115 119.737 119.914 -0.103 0.000 2.789 56 V HA 0.656 4.777 4.120 0.002 0.000 0.311 56 V C 0.708 176.729 176.094 -0.121 0.000 1.073 56 V CA -0.523 61.706 62.300 -0.119 0.000 0.921 56 V CB 1.835 33.553 31.823 -0.175 0.000 1.009 56 V HN 0.185 nan 8.190 nan 0.000 0.426 57 E N 2.050 122.186 120.200 -0.106 0.000 2.251 57 E HA 0.167 4.518 4.350 0.002 0.000 0.194 57 E C 0.462 176.961 176.600 -0.168 0.000 0.964 57 E CA 0.795 57.131 56.400 -0.106 0.000 0.868 57 E CB 0.800 30.465 29.700 -0.059 0.000 0.828 57 E HN 0.750 nan 8.360 nan 0.000 0.481 58 S N -0.865 114.718 115.700 -0.195 0.000 2.596 58 S HA 0.688 5.159 4.470 0.002 0.000 0.270 58 S C -0.677 173.728 174.600 -0.326 0.000 1.155 58 S CA -0.788 57.205 58.200 -0.346 0.000 0.827 58 S CB 2.519 65.553 63.200 -0.276 0.000 1.130 58 S HN -0.099 nan 8.310 nan 0.000 0.467 59 V N 0.438 120.061 119.914 -0.485 0.000 3.177 59 V HA 0.530 4.652 4.120 0.002 0.000 0.287 59 V C -1.456 174.388 176.094 -0.416 0.000 1.465 59 V CA -0.770 61.311 62.300 -0.365 0.000 1.020 59 V CB 2.492 34.099 31.823 -0.360 0.000 1.152 59 V HN 1.007 nan 8.190 nan 0.000 0.448 60 R N 2.671 122.922 120.500 -0.416 0.000 2.460 60 R HA 0.859 5.200 4.340 0.002 0.000 0.303 60 R C -1.375 174.687 176.300 -0.398 0.000 0.968 60 R CA -0.600 55.220 56.100 -0.467 0.000 0.889 60 R CB 1.792 31.601 30.300 -0.818 0.000 1.123 60 R HN 0.549 nan 8.270 nan 0.000 0.455 61 L N -0.270 120.856 121.223 -0.162 0.000 2.415 61 L HA 0.731 5.072 4.340 0.002 0.000 0.256 61 L C -1.509 175.357 176.870 -0.006 0.000 1.010 61 L CA -1.040 53.764 54.840 -0.060 0.000 0.826 61 L CB 1.466 43.439 42.059 -0.142 0.000 1.405 61 L HN 0.337 nan 8.230 nan 0.000 0.410 62 L N 1.436 122.692 121.223 0.054 0.000 2.388 62 L HA 0.674 5.015 4.340 0.002 0.000 0.264 62 L C -1.032 175.742 176.870 -0.161 0.000 0.998 62 L CA -0.035 54.846 54.840 0.068 0.000 0.817 62 L CB 2.070 44.416 42.059 0.478 0.000 1.338 62 L HN 0.464 nan 8.230 nan 0.000 0.414 63 F N 1.633 121.694 119.950 0.185 0.000 2.385 63 F HA 0.697 5.226 4.527 0.002 0.000 0.336 63 F C 0.328 176.314 175.800 0.309 0.000 1.100 63 F CA -0.593 57.426 58.000 0.031 0.000 1.116 63 F CB 1.165 39.771 39.000 -0.656 0.000 1.166 63 F HN 0.362 nan 8.300 nan 0.000 0.511 64 K N 0.272 120.881 120.400 0.349 0.000 2.536 64 K HA 0.599 4.920 4.320 0.002 0.000 0.269 64 K C -1.880 174.702 176.600 -0.031 0.000 0.965 64 K CA -1.017 55.235 56.287 -0.058 0.000 0.860 64 K CB 2.348 34.525 32.500 -0.539 0.000 1.423 64 K HN 0.499 nan 8.250 nan 0.000 0.438 65 D N 0.185 120.369 120.400 -0.361 0.000 2.589 65 D HA 0.278 4.919 4.640 0.002 0.000 0.268 65 D C 0.368 176.479 176.300 -0.316 0.000 1.182 65 D CA -0.719 53.182 54.000 -0.166 0.000 1.087 65 D CB 0.690 41.416 40.800 -0.124 0.000 1.186 65 D HN 0.580 nan 8.370 nan 0.000 0.620 66 R N -0.832 119.512 120.500 -0.260 0.000 2.317 66 R HA 0.312 4.653 4.340 0.002 0.000 0.208 66 R C 1.175 177.351 176.300 -0.207 0.000 0.914 66 R CA 0.158 56.078 56.100 -0.300 0.000 1.060 66 R CB 0.358 30.508 30.300 -0.250 0.000 1.015 66 R HN 0.483 nan 8.270 nan 0.000 0.498 67 G N 0.171 108.857 108.800 -0.190 0.000 2.783 67 G HA2 -0.042 3.919 3.960 0.002 0.000 0.182 67 G HA3 -0.042 3.919 3.960 0.002 0.000 0.182 67 G C 0.811 175.619 174.900 -0.154 0.000 1.516 67 G CA 0.153 45.163 45.100 -0.151 0.000 1.079 67 G HN 0.191 nan 8.290 nan 0.000 0.573 68 T N -1.916 112.555 114.554 -0.138 0.000 3.086 68 T HA 0.154 4.505 4.350 0.002 0.000 0.250 68 T C 0.589 175.201 174.700 -0.146 0.000 1.074 68 T CA -0.296 61.752 62.100 -0.088 0.000 0.988 68 T CB -0.335 68.495 68.868 -0.064 0.000 0.988 68 T HN 0.288 nan 8.240 nan 0.000 0.530 69 N N 2.911 121.403 118.700 -0.347 0.000 2.497 69 N HA 0.335 5.076 4.740 0.002 0.000 0.268 69 N C -0.211 174.964 175.510 -0.558 0.000 1.171 69 N CA -0.283 52.397 53.050 -0.617 0.000 0.948 69 N CB 0.443 38.090 38.487 -1.399 0.000 1.069 69 N HN 0.621 nan 8.380 nan 0.000 0.460 70 Q N 1.267 120.981 119.800 -0.143 0.000 2.482 70 Q HA 0.482 4.823 4.340 0.002 0.000 0.286 70 Q C -1.882 174.532 176.000 0.689 0.000 1.007 70 Q CA -1.035 54.943 55.803 0.291 0.000 0.801 70 Q CB 1.916 30.920 28.738 0.443 0.000 1.455 70 Q HN 0.532 nan 8.270 nan 0.000 0.398 71 W N 3.144 124.829 121.300 0.642 0.000 2.934 71 W HA 0.404 5.065 4.660 0.002 0.000 0.333 71 W C -3.075 173.661 176.519 0.361 0.000 1.035 71 W CA -1.930 55.765 57.345 0.583 0.000 1.256 71 W CB 1.622 31.555 29.460 0.789 0.000 1.306 71 W HN 0.648 nan 8.180 nan 0.000 0.430 72 P HA 0.253 nan 4.420 nan 0.000 0.286 72 P C 0.481 177.931 177.300 0.249 0.000 1.293 72 P CA 0.042 63.381 63.100 0.398 0.000 0.770 72 P CB 1.091 32.825 31.700 0.057 0.000 1.206 73 G N -0.495 108.381 108.800 0.128 0.000 2.684 73 G HA2 0.291 4.252 3.960 0.002 0.000 0.255 73 G HA3 0.291 4.252 3.960 0.002 0.000 0.255 73 G C -2.382 172.521 174.900 0.006 0.000 1.219 73 G CA -1.090 44.048 45.100 0.064 0.000 0.901 73 G HN 0.349 nan 8.290 nan 0.000 0.548 74 P HA 0.136 nan 4.420 nan 0.000 0.260 74 P C 0.956 178.165 177.300 -0.152 0.000 1.185 74 P CA 1.520 64.535 63.100 -0.143 0.000 0.763 74 P CB 0.652 32.271 31.700 -0.134 0.000 0.776 75 G N 2.085 110.751 108.800 -0.223 0.000 2.225 75 G HA2 -0.224 3.737 3.960 0.002 0.000 0.254 75 G HA3 -0.224 3.737 3.960 0.002 0.000 0.254 75 G C 0.214 175.048 174.900 -0.109 0.000 0.988 75 G CA -0.300 44.685 45.100 -0.192 0.000 0.625 75 G HN 0.506 nan 8.290 nan 0.000 0.527 76 E N 1.740 121.900 120.200 -0.066 0.000 2.392 76 E HA 0.313 4.664 4.350 0.002 0.000 0.264 76 E C -2.007 174.591 176.600 -0.004 0.000 1.024 76 E CA -1.287 55.098 56.400 -0.024 0.000 0.903 76 E CB 0.465 30.163 29.700 -0.005 0.000 0.963 76 E HN 0.240 nan 8.360 nan 0.000 0.432 77 P HA 0.036 nan 4.420 nan 0.000 0.269 77 P C 0.116 177.465 177.300 0.081 0.000 1.215 77 P CA -0.053 63.116 63.100 0.115 0.000 0.780 77 P CB 0.497 32.257 31.700 0.100 0.000 0.898 78 G N 1.200 110.136 108.800 0.227 0.000 2.636 78 G HA2 0.224 4.185 3.960 0.002 0.000 0.246 78 G HA3 0.224 4.185 3.960 0.002 0.000 0.246 78 G C -0.680 174.188 174.900 -0.054 0.000 1.216 78 G CA -0.438 44.695 45.100 0.054 0.000 0.854 78 G HN 0.258 nan 8.290 nan 0.000 0.572 79 F N -0.026 119.959 119.950 0.058 0.000 2.504 79 F HA 0.260 4.788 4.527 0.002 0.000 0.369 79 F C 0.531 176.266 175.800 -0.110 0.000 1.082 79 F CA -0.485 57.527 58.000 0.021 0.000 1.216 79 F CB 0.526 39.585 39.000 0.099 0.000 1.108 79 F HN 0.307 nan 8.300 nan 0.000 0.554 80 F N 5.430 125.354 119.950 -0.043 0.000 2.412 80 F HA 0.561 5.089 4.527 0.002 0.000 0.348 80 F C -0.028 175.602 175.800 -0.282 0.000 1.102 80 F CA -0.280 57.624 58.000 -0.160 0.000 1.196 80 F CB 0.315 39.245 39.000 -0.116 0.000 1.144 80 F HN 0.356 nan 8.300 nan 0.000 0.541 81 R N 4.425 124.257 120.500 -1.113 0.000 2.663 81 R HA 0.221 4.562 4.340 0.002 0.000 0.267 81 R C -0.729 174.952 176.300 -1.031 0.000 1.038 81 R CA -0.374 55.182 56.100 -0.907 0.000 0.886 81 R CB 1.871 31.772 30.300 -0.664 0.000 1.249 81 R HN 0.934 nan 8.270 nan 0.000 0.463 82 D N -0.180 119.814 120.400 -0.678 0.000 1.780 82 D HA -0.156 4.486 4.640 0.002 0.000 0.260 82 D C -0.889 175.285 176.300 -0.210 0.000 0.592 82 D CA 1.107 54.868 54.000 -0.399 0.000 1.278 82 D CB -0.146 40.484 40.800 -0.283 0.000 1.429 82 D HN 0.598 nan 8.370 nan 0.000 0.784 83 Q N 1.124 120.801 119.800 -0.206 0.000 2.522 83 Q HA 0.486 4.827 4.340 0.002 0.000 0.285 83 Q C -1.686 174.256 176.000 -0.097 0.000 0.982 83 Q CA -0.880 54.855 55.803 -0.113 0.000 0.805 83 Q CB 1.524 30.232 28.738 -0.049 0.000 1.457 83 Q HN -0.099 nan 8.270 nan 0.000 0.394 84 D N 0.325 120.705 120.400 -0.032 0.000 2.515 84 D HA 0.277 4.918 4.640 0.002 0.000 0.232 84 D C 0.734 177.123 176.300 0.150 0.000 1.157 84 D CA 1.845 55.871 54.000 0.043 0.000 0.871 84 D CB 0.802 41.652 40.800 0.084 0.000 1.200 84 D HN 0.870 nan 8.370 nan 0.000 0.466 85 G N 0.099 109.087 108.800 0.313 0.000 4.073 85 G HA2 -0.080 3.882 3.960 0.002 0.000 0.183 85 G HA3 -0.080 3.882 3.960 0.002 0.000 0.183 85 G C -1.035 174.187 174.900 0.537 0.000 0.873 85 G CA -0.652 44.640 45.100 0.320 0.000 0.937 85 G HN 0.344 nan 8.290 nan 0.000 0.344 86 W N 1.061 122.704 121.300 0.571 0.000 2.376 86 W HA 0.796 5.458 4.660 0.003 0.000 0.312 86 W C -1.017 175.734 176.519 0.386 0.000 1.060 86 W CA -1.474 56.152 57.345 0.468 0.000 1.221 86 W CB 0.864 30.368 29.460 0.073 0.000 1.281 86 W HN 0.032 nan 8.180 nan 0.000 0.456 87 F N 5.429 125.480 119.950 0.169 0.000 2.427 87 F HA 0.277 4.805 4.527 0.002 0.000 0.348 87 F C 0.199 175.722 175.800 -0.461 0.000 1.125 87 F CA -1.161 56.513 58.000 -0.542 0.000 0.989 87 F CB 1.112 39.337 39.000 -1.292 0.000 1.165 87 F HN 0.415 nan 8.300 nan 0.000 0.442 88 D N 2.503 122.278 120.400 -1.041 0.000 2.673 88 D HA 0.352 4.994 4.640 0.002 0.000 0.278 88 D C 1.068 176.735 176.300 -1.055 0.000 1.393 88 D CA 0.330 53.742 54.000 -0.980 0.000 0.805 88 D CB 0.394 40.914 40.800 -0.467 0.000 1.110 88 D HN 0.788 nan 8.370 nan 0.000 0.476 89 G N -0.412 107.238 108.800 -1.917 0.000 2.391 89 G HA2 -0.184 3.777 3.960 0.002 0.000 0.204 89 G HA3 -0.184 3.777 3.960 0.002 0.000 0.204 89 G C -0.059 174.323 174.900 -0.863 0.000 1.012 89 G CA -0.294 44.215 45.100 -0.985 0.000 0.651 89 G HN 0.292 nan 8.290 nan 0.000 0.494 90 E N -1.007 118.599 120.200 -0.990 0.000 2.416 90 E HA 0.567 4.918 4.350 0.002 0.000 0.273 90 E C -1.218 174.932 176.600 -0.751 0.000 0.935 90 E CA -0.887 55.187 56.400 -0.544 0.000 0.784 90 E CB 1.100 30.621 29.700 -0.298 0.000 1.301 90 E HN 0.237 nan 8.360 nan 0.000 0.454 91 W N 1.151 122.269 121.300 -0.303 0.000 2.381 91 W HA 0.323 4.984 4.660 0.002 0.000 0.329 91 W C 0.464 176.633 176.519 -0.585 0.000 1.157 91 W CA 0.008 57.229 57.345 -0.206 0.000 1.240 91 W CB 0.792 30.241 29.460 -0.018 0.000 1.199 91 W HN 0.220 nan 8.180 nan 0.000 0.579 92 H N 1.655 120.999 119.070 0.457 0.000 2.947 92 H HA 0.137 4.694 4.556 0.002 0.000 0.354 92 H C 0.715 176.247 175.328 0.339 0.000 1.085 92 H CA -0.602 55.615 56.048 0.281 0.000 1.253 92 H CB 1.197 31.022 29.762 0.106 0.000 1.757 92 H HN 0.409 nan 8.280 nan 0.000 0.523 93 V N -1.056 119.049 119.914 0.319 0.000 2.407 93 V HA -0.102 4.019 4.120 0.002 0.000 0.248 93 V C 0.418 176.678 176.094 0.277 0.000 1.055 93 V CA 1.335 63.798 62.300 0.273 0.000 1.049 93 V CB -0.248 31.666 31.823 0.151 0.000 0.662 93 V HN 0.569 nan 8.190 nan 0.000 0.455 94 D N 0.507 120.944 120.400 0.061 0.000 2.228 94 D HA 0.397 5.038 4.640 0.002 0.000 0.247 94 D C -0.047 175.732 176.300 -0.868 0.000 0.995 94 D CA -0.653 53.177 54.000 -0.284 0.000 0.903 94 D CB 1.926 42.583 40.800 -0.239 0.000 1.205 94 D HN 0.341 nan 8.370 nan 0.000 0.459 95 R N 1.523 120.911 120.500 -1.853 0.000 2.538 95 R HA 0.162 4.503 4.340 0.002 0.000 0.282 95 R C -2.138 173.538 176.300 -1.041 0.000 1.009 95 R CA -0.455 54.358 56.100 -2.146 0.000 1.063 95 R CB -0.112 28.579 30.300 -2.681 0.000 0.945 95 R HN 0.115 nan 8.270 nan 0.000 0.414 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.772 63.100 -0.546 0.000 0.800 96 P CB 0.000 31.389 31.700 -0.518 0.000 0.726