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 3e1c_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 V N 1.060 120.906 119.914 -0.113 0.000 3.195 2 V HA 0.243 4.363 4.120 0.000 0.000 0.256 2 V C -0.457 175.595 176.094 -0.071 0.000 1.735 2 V CA 1.478 63.733 62.300 -0.075 0.000 1.017 2 V CB 0.821 32.627 31.823 -0.028 0.000 0.897 2 V HN 0.463 nan 8.190 nan 0.000 0.387 3 T N 4.080 118.586 114.554 -0.080 0.000 2.891 3 T HA 0.456 4.806 4.350 0.000 0.000 0.315 3 T C -0.030 174.615 174.700 -0.091 0.000 1.054 3 T CA -0.126 61.930 62.100 -0.073 0.000 0.958 3 T CB 0.598 69.428 68.868 -0.063 0.000 1.008 3 T HN 0.100 nan 8.240 nan 0.000 0.521 4 I N 4.672 125.192 120.570 -0.084 0.000 2.453 4 I HA 0.218 4.388 4.170 0.000 0.000 0.300 4 I C 0.740 176.795 176.117 -0.104 0.000 1.159 4 I CA 0.583 61.830 61.300 -0.089 0.000 1.379 4 I CB -1.141 36.822 38.000 -0.063 0.000 1.460 4 I HN 0.574 nan 8.210 nan 0.000 0.601 5 R N 5.343 125.770 120.500 -0.123 0.000 2.594 5 R HA 0.398 4.738 4.340 0.000 0.000 0.265 5 R C -1.364 174.837 176.300 -0.165 0.000 1.070 5 R CA -0.822 55.192 56.100 -0.143 0.000 0.909 5 R CB 1.598 31.824 30.300 -0.123 0.000 1.243 5 R HN 0.341 nan 8.270 nan 0.000 0.455 6 L N 4.053 125.148 121.223 -0.214 0.000 2.565 6 L HA 0.216 4.556 4.340 0.000 0.000 0.275 6 L C 0.776 177.512 176.870 -0.224 0.000 1.137 6 L CA -0.115 54.574 54.840 -0.253 0.000 0.915 6 L CB 0.602 42.383 42.059 -0.464 0.000 1.232 6 L HN 0.709 nan 8.230 nan 0.000 0.473 7 A N 4.699 127.435 122.820 -0.140 0.000 2.598 7 A HA -0.027 4.293 4.320 0.000 0.000 0.239 7 A C 1.070 178.649 177.584 -0.008 0.000 1.032 7 A CA 0.136 52.124 52.037 -0.081 0.000 0.760 7 A CB -0.067 18.884 19.000 -0.081 0.000 0.946 7 A HN 0.823 nan 8.150 nan 0.000 0.512 8 R N 1.408 121.907 120.500 -0.002 0.000 2.541 8 R HA 0.017 4.357 4.340 0.000 0.000 0.245 8 R C 0.701 177.041 176.300 0.067 0.000 1.154 8 R CA -0.134 55.964 56.100 -0.004 0.000 1.179 8 R CB -0.350 29.938 30.300 -0.020 0.000 1.189 8 R HN 0.866 nan 8.270 nan 0.000 0.526 9 H N 0.603 119.744 119.070 0.118 0.000 2.830 9 H HA -0.029 4.527 4.556 0.000 0.000 0.382 9 H C 0.829 176.303 175.328 0.243 0.000 1.423 9 H CA 1.935 58.086 56.048 0.171 0.000 1.464 9 H CB 0.598 30.473 29.762 0.189 0.000 1.495 9 H HN 0.481 nan 8.280 nan 0.000 0.617 10 G N 1.015 109.297 108.800 -0.863 0.000 2.370 10 G HA2 -0.007 3.953 3.960 0.000 0.000 0.295 10 G HA3 -0.007 3.953 3.960 0.000 0.000 0.295 10 G C 0.917 175.729 174.900 -0.147 0.000 1.045 10 G CA 1.135 46.059 45.100 -0.292 0.000 1.199 10 G HN 1.460 nan 8.290 nan 0.000 0.513 11 A N -1.185 121.544 122.820 -0.152 0.000 3.386 11 A HA -0.282 4.038 4.320 0.000 0.000 0.340 11 A C 1.256 178.774 177.584 -0.109 0.000 1.797 11 A CA 2.690 54.621 52.037 -0.178 0.000 0.939 11 A CB -1.350 17.422 19.000 -0.380 0.000 1.453 11 A HN 1.737 nan 8.150 nan 0.000 0.623 12 K N -0.021 120.304 120.400 -0.125 0.000 2.090 12 K HA 0.581 4.901 4.320 0.000 0.000 0.249 12 K C 1.008 177.594 176.600 -0.024 0.000 0.995 12 K CA 0.282 56.544 56.287 -0.042 0.000 0.914 12 K CB 0.895 33.392 32.500 -0.006 0.000 1.057 12 K HN 0.548 nan 8.250 nan 0.000 0.462 13 K N 0.812 121.211 120.400 -0.002 0.000 2.148 13 K HA -0.038 4.282 4.320 0.000 0.000 0.204 13 K C -0.170 176.443 176.600 0.021 0.000 1.050 13 K CA 1.032 57.326 56.287 0.011 0.000 0.942 13 K CB 0.219 32.724 32.500 0.009 0.000 0.724 13 K HN 0.309 nan 8.250 nan 0.000 0.446 14 R N 1.894 122.407 120.500 0.021 0.000 2.570 14 R HA 0.009 4.349 4.340 0.000 0.000 0.277 14 R C -2.027 174.281 176.300 0.012 0.000 1.039 14 R CA -0.903 55.214 56.100 0.028 0.000 1.065 14 R CB 0.185 30.511 30.300 0.044 0.000 0.964 14 R HN 0.218 nan 8.270 nan 0.000 0.428 15 P HA 0.022 nan 4.420 nan 0.000 0.214 15 P C -0.850 175.950 177.300 -0.834 0.000 1.807 15 P CA 0.043 62.961 63.100 -0.302 0.000 0.921 15 P CB -0.301 31.316 31.700 -0.138 0.000 1.835 16 F N 3.551 123.194 119.950 -0.510 0.000 2.451 16 F HA 0.229 4.756 4.527 0.000 0.000 0.356 16 F C -0.364 175.378 175.800 -0.097 0.000 1.178 16 F CA -0.263 57.569 58.000 -0.280 0.000 1.210 16 F CB 0.005 38.987 39.000 -0.030 0.000 1.504 16 F HN 0.068 nan 8.300 nan 0.000 0.598 17 Y N 1.356 121.565 120.300 -0.151 0.000 2.609 17 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 17 Y C -1.001 174.858 175.900 -0.068 0.000 1.129 17 Y CA -2.012 56.069 58.100 -0.030 0.000 1.040 17 Y CB 0.568 39.066 38.460 0.063 0.000 1.310 17 Y HN 0.440 nan 8.280 nan 0.000 0.460 18 Q N 0.770 120.670 119.800 0.167 0.000 2.486 18 Q HA 0.848 5.188 4.340 0.000 0.000 0.274 18 Q C -1.807 174.221 176.000 0.047 0.000 1.076 18 Q CA -1.280 54.602 55.803 0.132 0.000 0.872 18 Q CB 2.661 31.455 28.738 0.093 0.000 1.383 18 Q HN 0.775 nan 8.270 nan 0.000 0.478 19 V N 1.701 121.639 119.914 0.039 0.000 2.435 19 V HA 0.714 4.834 4.120 0.000 0.000 0.290 19 V C -0.706 175.347 176.094 -0.069 0.000 1.030 19 V CA -0.233 62.040 62.300 -0.044 0.000 0.881 19 V CB 1.306 33.095 31.823 -0.057 0.000 0.983 19 V HN 0.716 nan 8.190 nan 0.000 0.445 20 V N 4.394 124.224 119.914 -0.139 0.000 3.078 20 V HA 0.735 4.855 4.120 0.000 0.000 0.311 20 V C -0.545 175.455 176.094 -0.155 0.000 1.138 20 V CA -0.794 61.391 62.300 -0.192 0.000 1.007 20 V CB 1.699 33.273 31.823 -0.415 0.000 1.045 20 V HN 0.987 nan 8.190 nan 0.000 0.432 21 V N 3.003 122.827 119.914 -0.151 0.000 2.385 21 V HA 0.888 5.008 4.120 0.000 0.000 0.269 21 V C 0.323 176.342 176.094 -0.125 0.000 1.043 21 V CA 0.836 63.023 62.300 -0.189 0.000 0.906 21 V CB 0.128 31.728 31.823 -0.372 0.000 0.995 21 V HN 1.902 nan 8.190 nan 0.000 0.467 22 A N 4.551 127.319 122.820 -0.087 0.000 2.583 22 A HA 0.681 5.001 4.320 0.000 0.000 0.289 22 A C -0.767 176.800 177.584 -0.028 0.000 1.151 22 A CA -0.899 51.131 52.037 -0.013 0.000 0.695 22 A CB 1.001 19.981 19.000 -0.033 0.000 1.290 22 A HN 0.753 nan 8.150 nan 0.000 0.419 23 D N 0.718 121.121 120.400 0.006 0.000 2.548 23 D HA 0.231 4.871 4.640 0.000 0.000 0.231 23 D C 1.390 177.680 176.300 -0.017 0.000 1.142 23 D CA 1.275 55.273 54.000 -0.002 0.000 0.866 23 D CB 0.918 41.729 40.800 0.018 0.000 1.190 23 D HN 0.507 nan 8.370 nan 0.000 0.469 24 S N 2.304 117.993 115.700 -0.018 0.000 2.344 24 S HA -0.154 4.316 4.470 0.000 0.000 0.217 24 S C 0.720 175.308 174.600 -0.020 0.000 1.033 24 S CA 0.861 59.049 58.200 -0.021 0.000 1.017 24 S CB 0.069 63.258 63.200 -0.017 0.000 0.941 24 S HN 0.388 nan 8.310 nan 0.000 0.430 25 R N 2.818 123.311 120.500 -0.013 0.000 2.488 25 R HA 0.124 4.464 4.340 0.000 0.000 0.306 25 R C 0.086 176.382 176.300 -0.006 0.000 1.271 25 R CA -0.033 56.061 56.100 -0.010 0.000 1.022 25 R CB -0.554 29.742 30.300 -0.005 0.000 1.054 25 R HN 0.399 nan 8.270 nan 0.000 0.500 26 N N 2.533 121.226 118.700 -0.011 0.000 3.111 26 N HA 0.006 4.746 4.740 0.000 0.000 0.302 26 N C -0.505 175.010 175.510 0.007 0.000 1.317 26 N CA -0.177 52.867 53.050 -0.010 0.000 1.151 26 N CB 0.315 38.783 38.487 -0.032 0.000 1.456 26 N HN 0.540 nan 8.380 nan 0.000 0.547 27 A N 1.809 124.642 122.820 0.021 0.000 2.592 27 A HA -0.156 4.164 4.320 0.000 0.000 0.250 27 A C 1.596 179.215 177.584 0.059 0.000 1.017 27 A CA 0.086 52.145 52.037 0.035 0.000 0.794 27 A CB 0.045 19.066 19.000 0.035 0.000 0.917 27 A HN 0.815 nan 8.150 nan 0.000 0.515 28 R N 2.111 122.645 120.500 0.057 0.000 2.127 28 R HA -0.191 4.149 4.340 0.000 0.000 0.238 28 R C 1.178 177.545 176.300 0.113 0.000 1.134 28 R CA 2.118 58.262 56.100 0.073 0.000 0.975 28 R CB -0.206 30.138 30.300 0.074 0.000 0.865 28 R HN 0.671 nan 8.270 nan 0.000 0.447 29 N N -0.071 118.698 118.700 0.115 0.000 2.227 29 N HA 0.081 4.821 4.740 0.000 0.000 0.196 29 N C 0.395 175.977 175.510 0.119 0.000 1.142 29 N CA 0.290 53.420 53.050 0.132 0.000 0.887 29 N CB 0.806 39.346 38.487 0.088 0.000 1.022 29 N HN 0.336 nan 8.380 nan 0.000 0.500 30 G N 1.180 110.042 108.800 0.103 0.000 3.197 30 G HA2 0.040 4.000 3.960 0.000 0.000 0.257 30 G HA3 0.040 4.000 3.960 0.000 0.000 0.257 30 G C -0.342 174.581 174.900 0.039 0.000 0.835 30 G CA -0.291 44.842 45.100 0.055 0.000 2.001 30 G HN 0.448 nan 8.290 nan 0.000 0.625 31 R N -0.381 120.111 120.500 -0.013 0.000 1.694 31 R HA -0.202 4.138 4.340 0.000 0.000 0.360 31 R C -0.840 175.373 176.300 -0.144 0.000 1.272 31 R CA 0.688 56.700 56.100 -0.148 0.000 1.254 31 R CB -1.077 29.160 30.300 -0.105 0.000 3.513 31 R HN 0.609 nan 8.270 nan 0.000 0.481 32 F N 2.888 122.810 119.950 -0.046 0.000 2.593 32 F HA 0.586 5.113 4.527 0.000 0.000 0.320 32 F C 0.686 176.429 175.800 -0.095 0.000 1.060 32 F CA -1.363 56.587 58.000 -0.084 0.000 0.940 32 F CB 0.822 39.771 39.000 -0.085 0.000 1.268 32 F HN 0.167 nan 8.300 nan 0.000 0.475 33 I N 0.282 120.808 120.570 -0.073 0.000 2.188 33 I HA 0.030 4.200 4.170 0.000 0.000 0.237 33 I C 0.249 176.368 176.117 0.002 0.000 1.073 33 I CA 0.997 62.213 61.300 -0.141 0.000 1.359 33 I CB -0.026 37.753 38.000 -0.368 0.000 1.083 33 I HN 0.813 nan 8.210 nan 0.000 0.412 34 E N 1.141 121.397 120.200 0.093 0.000 2.392 34 E HA 0.282 4.632 4.350 0.000 0.000 0.279 34 E C -0.826 175.864 176.600 0.151 0.000 0.964 34 E CA -0.997 55.518 56.400 0.192 0.000 0.777 34 E CB 1.074 30.866 29.700 0.154 0.000 1.249 34 E HN 0.152 nan 8.360 nan 0.000 0.449 35 R N 1.722 122.325 120.500 0.172 0.000 2.309 35 R HA 0.194 4.534 4.340 0.000 0.000 0.331 35 R C 0.527 176.888 176.300 0.102 0.000 1.116 35 R CA -0.077 56.067 56.100 0.074 0.000 0.970 35 R CB 0.314 30.666 30.300 0.086 0.000 1.024 35 R HN 0.484 nan 8.270 nan 0.000 0.472 36 V N 0.480 120.432 119.914 0.064 0.000 3.307 36 V HA 0.407 4.527 4.120 0.000 0.000 0.253 36 V C 0.819 176.965 176.094 0.085 0.000 1.149 36 V CA 0.680 63.030 62.300 0.082 0.000 1.112 36 V CB 0.026 31.874 31.823 0.041 0.000 0.777 36 V HN 0.846 nan 8.190 nan 0.000 0.464 37 G N 0.312 109.173 108.800 0.101 0.000 2.490 37 G HA2 0.612 4.572 3.960 0.000 0.000 0.308 37 G HA3 0.612 4.572 3.960 0.000 0.000 0.308 37 G C -1.646 173.420 174.900 0.276 0.000 1.286 37 G CA -0.288 44.884 45.100 0.120 0.000 0.825 37 G HN 0.638 nan 8.290 nan 0.000 0.479 38 F N -2.362 117.613 119.950 0.041 0.000 2.613 38 F HA 0.839 5.366 4.527 0.000 0.000 0.310 38 F C -1.693 174.199 175.800 0.153 0.000 1.085 38 F CA -1.710 56.327 58.000 0.061 0.000 0.945 38 F CB 2.292 41.301 39.000 0.015 0.000 1.298 38 F HN 0.467 nan 8.300 nan 0.000 0.455 39 F N 3.369 123.403 119.950 0.139 0.000 2.676 39 F HA 0.455 4.982 4.527 0.000 0.000 0.371 39 F C -0.575 175.228 175.800 0.006 0.000 1.141 39 F CA -0.756 57.276 58.000 0.052 0.000 1.133 39 F CB 0.352 39.401 39.000 0.081 0.000 1.376 39 F HN 0.518 nan 8.300 nan 0.000 0.491 40 N N 7.033 125.656 118.700 -0.128 0.000 2.412 40 N HA 0.042 4.782 4.740 0.000 0.000 0.258 40 N C -1.503 173.717 175.510 -0.482 0.000 1.236 40 N CA -0.502 52.407 53.050 -0.236 0.000 0.882 40 N CB 1.077 39.512 38.487 -0.087 0.000 1.066 40 N HN 0.374 nan 8.380 nan 0.000 0.465 41 P HA -0.104 nan 4.420 nan 0.000 0.218 41 P C 0.235 177.289 177.300 -0.409 0.000 1.148 41 P CA 1.437 64.307 63.100 -0.384 0.000 0.822 41 P CB 0.247 31.815 31.700 -0.220 0.000 0.784 42 I N -6.793 113.558 120.570 -0.366 0.000 3.181 42 I HA 0.617 4.787 4.170 0.000 0.000 0.311 42 I C -0.999 174.999 176.117 -0.199 0.000 1.287 42 I CA -2.034 59.132 61.300 -0.224 0.000 0.958 42 I CB 0.943 38.887 38.000 -0.093 0.000 1.294 42 I HN -0.297 nan 8.210 nan 0.000 0.467 43 A N 1.667 124.426 122.820 -0.101 0.000 2.770 43 A HA 0.519 4.839 4.320 0.000 0.000 0.292 43 A C 0.746 178.300 177.584 -0.049 0.000 1.604 43 A CA 0.516 52.516 52.037 -0.063 0.000 1.271 43 A CB -1.188 17.804 19.000 -0.013 0.000 1.075 43 A HN 0.963 nan 8.150 nan 0.000 0.573 44 S N 0.376 116.042 115.700 -0.058 0.000 2.728 44 S HA 0.193 4.663 4.470 0.000 0.000 0.257 44 S C 0.637 175.219 174.600 -0.029 0.000 1.060 44 S CA 0.348 58.524 58.200 -0.040 0.000 1.126 44 S CB -0.235 62.937 63.200 -0.047 0.000 1.099 44 S HN 0.745 nan 8.310 nan 0.000 0.617 45 E N 1.613 121.796 120.200 -0.029 0.000 3.603 45 E HA -0.378 3.972 4.350 0.000 0.000 0.295 45 E C 1.129 177.722 176.600 -0.011 0.000 0.720 45 E CA 1.649 58.039 56.400 -0.018 0.000 0.983 45 E CB -1.431 28.262 29.700 -0.011 0.000 1.514 45 E HN 0.899 nan 8.360 nan 0.000 0.455 46 K N 1.217 121.610 120.400 -0.012 0.000 2.360 46 K HA -0.029 4.291 4.320 0.000 0.000 0.201 46 K C 0.891 177.494 176.600 0.005 0.000 1.046 46 K CA 1.421 57.706 56.287 -0.004 0.000 0.940 46 K CB 0.172 32.669 32.500 -0.004 0.000 0.748 46 K HN 0.084 nan 8.250 nan 0.000 0.465 47 E N 0.651 120.854 120.200 0.005 0.000 2.445 47 E HA 0.134 4.484 4.350 0.000 0.000 0.273 47 E C -1.738 174.874 176.600 0.020 0.000 0.961 47 E CA -0.964 55.450 56.400 0.023 0.000 0.807 47 E CB 1.651 31.372 29.700 0.036 0.000 1.362 47 E HN 0.169 nan 8.360 nan 0.000 0.453 48 E N -0.198 120.026 120.200 0.041 0.000 2.752 48 E HA 0.061 4.411 4.350 0.000 0.000 0.241 48 E C 0.390 177.004 176.600 0.024 0.000 1.016 48 E CA 1.160 57.580 56.400 0.034 0.000 0.952 48 E CB 0.110 29.852 29.700 0.069 0.000 0.921 48 E HN 0.588 nan 8.360 nan 0.000 0.515 49 G N 2.685 111.469 108.800 -0.026 0.000 3.044 49 G HA2 -0.012 3.948 3.960 0.000 0.000 0.223 49 G HA3 -0.012 3.948 3.960 0.000 0.000 0.223 49 G C 0.794 175.671 174.900 -0.039 0.000 1.123 49 G CA 0.461 45.525 45.100 -0.060 0.000 0.765 49 G HN 0.634 nan 8.290 nan 0.000 0.546 50 T N -3.176 111.342 114.554 -0.060 0.000 3.252 50 T HA 0.236 4.586 4.350 0.000 0.000 0.295 50 T C 0.696 175.269 174.700 -0.213 0.000 0.897 50 T CA -0.501 61.600 62.100 0.003 0.000 0.905 50 T CB 0.213 69.115 68.868 0.058 0.000 1.202 50 T HN 0.023 nan 8.240 nan 0.000 0.592 51 R N 2.595 122.821 120.500 -0.456 0.000 3.563 51 R HA 0.100 4.440 4.340 0.000 0.000 0.297 51 R C -0.189 175.793 176.300 -0.531 0.000 0.645 51 R CA 0.076 55.814 56.100 -0.604 0.000 1.048 51 R CB -1.345 28.340 30.300 -1.025 0.000 0.914 51 R HN 0.549 nan 8.270 nan 0.000 0.358 52 L N 2.131 123.211 121.223 -0.239 0.000 2.448 52 L HA 0.381 4.721 4.340 0.000 0.000 0.258 52 L C 0.163 176.999 176.870 -0.058 0.000 1.104 52 L CA -0.657 54.117 54.840 -0.110 0.000 0.800 52 L CB 0.878 42.905 42.059 -0.053 0.000 1.241 52 L HN 0.567 nan 8.230 nan 0.000 0.472 53 D N 0.210 120.620 120.400 0.018 0.000 2.542 53 D HA 0.192 4.832 4.640 0.000 0.000 0.252 53 D C 0.281 176.629 176.300 0.079 0.000 1.222 53 D CA -0.552 53.483 54.000 0.057 0.000 0.895 53 D CB 1.705 42.569 40.800 0.107 0.000 1.207 53 D HN 0.312 nan 8.370 nan 0.000 0.558 54 L N 3.787 125.047 121.223 0.061 0.000 2.013 54 L HA -0.126 4.214 4.340 0.000 0.000 0.212 54 L C 1.303 178.233 176.870 0.100 0.000 1.073 54 L CA 1.942 56.823 54.840 0.069 0.000 0.753 54 L CB -0.238 41.847 42.059 0.043 0.000 0.890 54 L HN 0.502 nan 8.230 nan 0.000 0.432 55 D N -0.976 119.476 120.400 0.088 0.000 2.389 55 D HA -0.175 4.465 4.640 0.000 0.000 0.221 55 D C 1.851 178.249 176.300 0.164 0.000 0.974 55 D CA 0.829 54.882 54.000 0.089 0.000 0.923 55 D CB 0.124 40.956 40.800 0.053 0.000 0.892 55 D HN 0.548 nan 8.370 nan 0.000 0.518 56 R N -0.274 120.373 120.500 0.245 0.000 2.144 56 R HA 0.205 4.545 4.340 0.000 0.000 0.195 56 R C 2.406 178.943 176.300 0.394 0.000 1.077 56 R CA -0.247 56.082 56.100 0.382 0.000 1.120 56 R CB -0.120 30.343 30.300 0.272 0.000 1.060 56 R HN 0.022 nan 8.270 nan 0.000 0.520 57 I N 1.413 122.121 120.570 0.230 0.000 2.226 57 I HA -0.221 3.949 4.170 0.000 0.000 0.245 57 I C 2.187 178.396 176.117 0.154 0.000 1.100 57 I CA 1.568 62.972 61.300 0.173 0.000 1.374 57 I CB -0.025 38.034 38.000 0.098 0.000 1.057 57 I HN 0.185 nan 8.210 nan 0.000 0.413 58 A N 0.619 123.542 122.820 0.172 0.000 1.969 58 A HA -0.254 4.066 4.320 0.000 0.000 0.218 58 A C 2.208 179.844 177.584 0.086 0.000 1.169 58 A CA 1.718 53.819 52.037 0.107 0.000 0.635 58 A CB -1.073 17.981 19.000 0.091 0.000 0.810 58 A HN 0.784 nan 8.150 nan 0.000 0.445 59 H N -3.415 115.617 119.070 -0.065 0.000 2.462 59 H HA -0.110 4.446 4.556 0.000 0.000 0.292 59 H C 1.839 176.967 175.328 -0.333 0.000 1.049 59 H CA 1.167 57.087 56.048 -0.213 0.000 1.334 59 H CB -0.664 28.925 29.762 -0.289 0.000 1.404 59 H HN 0.680 nan 8.280 nan 0.000 0.544 60 W N 1.280 122.341 121.300 -0.399 0.000 2.494 60 W HA 0.043 4.703 4.660 0.000 0.000 0.286 60 W C 2.695 179.136 176.519 -0.129 0.000 1.218 60 W CA 0.833 57.993 57.345 -0.309 0.000 1.313 60 W CB -0.045 29.208 29.460 -0.346 0.000 1.105 60 W HN -0.061 nan 8.180 nan 0.000 0.561 61 V N 0.547 120.525 119.914 0.105 0.000 2.324 61 V HA -0.275 3.845 4.120 0.000 0.000 0.250 61 V C 2.239 178.346 176.094 0.022 0.000 1.060 61 V CA 2.018 64.353 62.300 0.057 0.000 1.042 61 V CB -1.683 30.165 31.823 0.041 0.000 0.650 61 V HN 0.367 nan 8.190 nan 0.000 0.450 62 G N -1.823 106.968 108.800 -0.014 0.000 2.843 62 G HA2 -0.161 3.799 3.960 0.000 0.000 0.205 62 G HA3 -0.161 3.799 3.960 0.000 0.000 0.205 62 G C 1.343 176.198 174.900 -0.074 0.000 1.160 62 G CA 0.433 45.507 45.100 -0.043 0.000 0.819 62 G HN 0.453 nan 8.290 nan 0.000 0.516 63 Q N -1.359 118.414 119.800 -0.044 0.000 2.577 63 Q HA 0.214 4.554 4.340 0.000 0.000 0.242 63 Q C 1.266 177.299 176.000 0.056 0.000 0.818 63 Q CA 1.141 56.929 55.803 -0.025 0.000 0.962 63 Q CB 1.086 29.787 28.738 -0.062 0.000 1.272 63 Q HN 0.469 nan 8.270 nan 0.000 0.593 64 G N 0.611 109.468 108.800 0.095 0.000 3.034 64 G HA2 0.157 4.117 3.960 0.000 0.000 0.222 64 G HA3 0.157 4.117 3.960 0.000 0.000 0.222 64 G C -0.033 174.921 174.900 0.091 0.000 0.980 64 G CA -0.005 45.142 45.100 0.079 0.000 1.008 64 G HN 0.414 nan 8.290 nan 0.000 0.632 65 A N 0.430 123.319 122.820 0.117 0.000 2.429 65 A HA 0.751 5.071 4.320 0.000 0.000 0.242 65 A C 1.027 178.629 177.584 0.031 0.000 1.088 65 A CA 1.164 53.249 52.037 0.079 0.000 0.784 65 A CB 0.257 19.319 19.000 0.104 0.000 1.038 65 A HN 1.647 nan 8.150 nan 0.000 0.501 66 T N -1.472 113.084 114.554 0.003 0.000 2.926 66 T HA 0.714 5.064 4.350 0.000 0.000 0.289 66 T C -0.444 174.239 174.700 -0.030 0.000 1.054 66 T CA -0.549 61.543 62.100 -0.012 0.000 1.015 66 T CB 1.238 70.096 68.868 -0.016 0.000 1.167 66 T HN 0.855 nan 8.240 nan 0.000 0.526 67 I N 0.753 121.302 120.570 -0.035 0.000 2.656 67 I HA 0.522 4.692 4.170 0.000 0.000 0.292 67 I C -0.263 175.819 176.117 -0.059 0.000 1.144 67 I CA -0.570 60.700 61.300 -0.050 0.000 1.038 67 I CB 2.246 40.221 38.000 -0.043 0.000 1.244 67 I HN 0.864 nan 8.210 nan 0.000 0.420 68 S N 3.762 119.415 115.700 -0.079 0.000 2.565 68 S HA 0.062 4.532 4.470 0.000 0.000 0.276 68 S C 0.792 175.337 174.600 -0.092 0.000 1.326 68 S CA -0.079 58.067 58.200 -0.089 0.000 1.045 68 S CB 1.008 64.138 63.200 -0.117 0.000 0.918 68 S HN 0.785 nan 8.310 nan 0.000 0.505 69 D N 1.928 122.279 120.400 -0.081 0.000 2.411 69 D HA -0.042 4.598 4.640 0.000 0.000 0.226 69 D C 1.246 177.488 176.300 -0.096 0.000 0.988 69 D CA 0.901 54.856 54.000 -0.075 0.000 0.938 69 D CB 0.204 40.969 40.800 -0.058 0.000 0.883 69 D HN 0.348 nan 8.370 nan 0.000 0.525 70 R N -1.461 118.961 120.500 -0.131 0.000 2.397 70 R HA 0.301 4.641 4.340 0.000 0.000 0.241 70 R C 0.867 177.022 176.300 -0.242 0.000 0.914 70 R CA 0.145 56.137 56.100 -0.181 0.000 1.071 70 R CB 0.863 31.035 30.300 -0.214 0.000 1.116 70 R HN 0.105 nan 8.270 nan 0.000 0.524 71 V N -2.436 117.364 119.914 -0.190 0.000 3.079 71 V HA 0.195 4.315 4.120 0.000 0.000 0.232 71 V C 1.687 177.706 176.094 -0.124 0.000 1.594 71 V CA 0.542 62.730 62.300 -0.186 0.000 1.153 71 V CB -0.002 31.720 31.823 -0.168 0.000 1.049 71 V HN 0.114 nan 8.190 nan 0.000 0.448 72 A N 1.025 123.788 122.820 -0.095 0.000 1.985 72 A HA -0.252 4.068 4.320 0.000 0.000 0.223 72 A C 2.091 179.641 177.584 -0.056 0.000 1.189 72 A CA 2.951 54.949 52.037 -0.066 0.000 0.658 72 A CB -0.573 18.393 19.000 -0.056 0.000 0.820 72 A HN 0.885 nan 8.150 nan 0.000 0.464 73 A N -1.497 121.287 122.820 -0.061 0.000 2.178 73 A HA 0.359 4.679 4.320 0.000 0.000 0.211 73 A C 1.964 179.524 177.584 -0.040 0.000 1.157 73 A CA 0.834 52.845 52.037 -0.042 0.000 0.780 73 A CB -0.393 18.586 19.000 -0.035 0.000 0.828 73 A HN 0.627 nan 8.150 nan 0.000 0.476 74 L N -0.688 120.499 121.223 -0.061 0.000 2.156 74 L HA 0.034 4.374 4.340 0.000 0.000 0.208 74 L C 2.110 178.960 176.870 -0.034 0.000 1.095 74 L CA 1.209 56.020 54.840 -0.049 0.000 0.770 74 L CB -0.093 41.906 42.059 -0.101 0.000 0.914 74 L HN 0.460 nan 8.230 nan 0.000 0.439 75 I N -0.383 120.163 120.570 -0.039 0.000 2.614 75 I HA -0.284 3.886 4.170 0.000 0.000 0.258 75 I C 2.393 178.500 176.117 -0.018 0.000 1.189 75 I CA 1.126 62.410 61.300 -0.027 0.000 1.462 75 I CB -0.025 37.959 38.000 -0.027 0.000 1.092 75 I HN 0.342 nan 8.210 nan 0.000 0.442 76 K N 0.894 121.283 120.400 -0.018 0.000 2.097 76 K HA -0.251 4.069 4.320 0.000 0.000 0.205 76 K C 2.045 178.641 176.600 -0.007 0.000 1.050 76 K CA 1.650 57.930 56.287 -0.012 0.000 0.938 76 K CB -0.079 32.413 32.500 -0.012 0.000 0.718 76 K HN 0.371 nan 8.250 nan 0.000 0.442 77 E N -0.114 120.083 120.200 -0.006 0.000 2.112 77 E HA -0.109 4.241 4.350 0.000 0.000 0.190 77 E C 1.713 178.312 176.600 -0.002 0.000 0.979 77 E CA 0.499 56.899 56.400 0.000 0.000 0.814 77 E CB 0.210 29.915 29.700 0.008 0.000 0.762 77 E HN 0.132 nan 8.360 nan 0.000 0.460 78 V N 1.800 121.710 119.914 -0.007 0.000 3.026 78 V HA -0.203 3.917 4.120 0.000 0.000 0.265 78 V C 0.143 176.233 176.094 -0.007 0.000 1.121 78 V CA 1.285 63.579 62.300 -0.011 0.000 1.142 78 V CB -0.785 31.027 31.823 -0.018 0.000 0.730 78 V HN 0.461 nan 8.190 nan 0.000 0.503 79 N N 0.255 118.953 118.700 -0.005 0.000 2.708 79 N HA -0.213 4.527 4.740 0.000 0.000 0.255 79 N C 1.028 176.536 175.510 -0.002 0.000 1.046 79 N CA 0.891 53.939 53.050 -0.003 0.000 0.715 79 N CB -0.688 37.798 38.487 -0.002 0.000 0.895 79 N HN 0.807 nan 8.380 nan 0.000 0.545 80 K N -0.963 119.436 120.400 -0.002 0.000 2.515 80 K HA 0.092 4.412 4.320 0.000 0.000 0.196 80 K C 1.211 177.812 176.600 0.001 0.000 1.038 80 K CA 1.407 57.694 56.287 -0.001 0.000 0.967 80 K CB 0.357 32.856 32.500 -0.000 0.000 0.780 80 K HN 0.287 nan 8.250 nan 0.000 0.483 81 A N 0.345 123.165 122.820 0.001 0.000 2.600 81 A HA 0.516 4.837 4.320 0.000 0.000 0.252 81 A C 0.692 178.277 177.584 0.001 0.000 1.200 81 A CA -0.044 51.994 52.037 0.002 0.000 0.981 81 A CB 0.317 19.318 19.000 0.002 0.000 1.207 81 A HN 0.358 nan 8.150 nan 0.000 0.577 82 A N 0.000 122.820 122.820 0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.001 0.000 0.836 82 A CB 0.000 19.000 19.000 0.000 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486