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 3mvd_1_C DATA FIRST_RESID 12 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.583 177.584 -0.001 0.000 1.274 12 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 13 K N 1.297 121.696 120.400 -0.001 0.000 2.430 13 K HA 0.640 4.960 4.320 0.001 0.000 0.280 13 K C 0.318 176.917 176.600 -0.002 0.000 1.063 13 K CA 0.653 56.939 56.287 -0.001 0.000 1.071 13 K CB -0.844 31.655 32.500 -0.001 0.000 0.899 13 K HN 1.895 nan 8.250 nan 0.000 0.473 14 A N 2.378 125.197 122.820 -0.002 0.000 2.272 14 A HA 0.756 5.076 4.320 0.001 0.000 0.275 14 A C 0.294 177.876 177.584 -0.003 0.000 1.096 14 A CA -0.256 51.779 52.037 -0.003 0.000 0.822 14 A CB 0.518 19.516 19.000 -0.003 0.000 1.088 14 A HN 0.845 nan 8.150 nan 0.000 0.495 15 K N 0.278 120.676 120.400 -0.003 0.000 2.575 15 K HA 0.325 4.645 4.320 0.001 0.000 0.255 15 K C -0.453 176.145 176.600 -0.003 0.000 0.953 15 K CA -0.152 56.133 56.287 -0.002 0.000 0.840 15 K CB 1.281 33.779 32.500 -0.002 0.000 1.303 15 K HN 0.977 nan 8.250 nan 0.000 0.438 16 T N 0.953 115.507 114.554 -0.000 0.000 2.939 16 T HA 0.060 4.410 4.350 0.001 0.000 0.319 16 T C 1.124 175.825 174.700 0.002 0.000 1.082 16 T CA -0.051 62.050 62.100 0.002 0.000 1.133 16 T CB 0.830 69.702 68.868 0.006 0.000 1.019 16 T HN 0.710 nan 8.240 nan 0.000 0.548 17 R N 1.390 121.890 120.500 0.000 0.000 2.148 17 R HA -0.051 4.289 4.340 0.001 0.000 0.227 17 R C 2.819 179.127 176.300 0.014 0.000 1.103 17 R CA 1.198 57.297 56.100 -0.000 0.000 0.983 17 R CB -0.356 29.937 30.300 -0.011 0.000 0.874 17 R HN 0.724 nan 8.270 nan 0.000 0.451 18 S N 0.554 116.268 115.700 0.023 0.000 2.368 18 S HA -0.156 4.315 4.470 0.001 0.000 0.225 18 S C 2.079 176.695 174.600 0.027 0.000 1.030 18 S CA 1.742 59.964 58.200 0.036 0.000 0.999 18 S CB -0.160 63.067 63.200 0.046 0.000 0.844 18 S HN 0.491 nan 8.310 nan 0.000 0.459 19 S N 2.176 117.886 115.700 0.018 0.000 2.383 19 S HA -0.048 4.422 4.470 0.001 0.000 0.227 19 S C 1.743 176.349 174.600 0.009 0.000 1.026 19 S CA 0.618 58.826 58.200 0.013 0.000 0.981 19 S CB -0.385 62.820 63.200 0.008 0.000 0.818 19 S HN 0.417 nan 8.310 nan 0.000 0.472 20 R N 1.357 121.861 120.500 0.006 0.000 2.148 20 R HA 0.155 4.495 4.340 0.001 0.000 0.227 20 R C 2.171 178.472 176.300 0.003 0.000 1.103 20 R CA 1.158 57.260 56.100 0.003 0.000 0.983 20 R CB -0.422 29.878 30.300 0.000 0.000 0.874 20 R HN 0.589 nan 8.270 nan 0.000 0.451 21 A N -0.048 122.776 122.820 0.007 0.000 2.348 21 A HA 0.286 4.606 4.320 0.001 0.000 0.224 21 A C 1.155 178.740 177.584 0.003 0.000 1.227 21 A CA 0.430 52.469 52.037 0.003 0.000 0.885 21 A CB 0.277 19.281 19.000 0.007 0.000 0.933 21 A HN 0.349 nan 8.150 nan 0.000 0.506 22 G N -0.227 108.579 108.800 0.010 0.000 2.295 22 G HA2 -0.209 3.752 3.960 0.001 0.000 0.287 22 G HA3 -0.209 3.752 3.960 0.001 0.000 0.287 22 G C -0.110 174.805 174.900 0.025 0.000 1.055 22 G CA 0.643 45.751 45.100 0.013 0.000 0.922 22 G HN 0.470 nan 8.290 nan 0.000 0.503 23 L N -1.109 120.138 121.223 0.040 0.000 2.322 23 L HA 0.485 4.826 4.340 0.001 0.000 0.269 23 L C 1.271 178.199 176.870 0.095 0.000 1.012 23 L CA -1.273 53.610 54.840 0.072 0.000 0.815 23 L CB 1.504 43.612 42.059 0.081 0.000 1.295 23 L HN 0.006 nan 8.230 nan 0.000 0.438 24 Q N 0.773 120.665 119.800 0.153 0.000 2.226 24 Q HA 0.172 4.513 4.340 0.001 0.000 0.199 24 Q C 0.016 176.100 176.000 0.140 0.000 0.945 24 Q CA 0.723 56.608 55.803 0.137 0.000 0.861 24 Q CB 0.148 28.980 28.738 0.156 0.000 0.953 24 Q HN 0.351 nan 8.270 nan 0.000 0.490 25 F N 3.266 123.225 119.950 0.014 0.000 2.506 25 F HA 0.099 4.627 4.527 0.001 0.000 0.351 25 F C -1.604 174.208 175.800 0.021 0.000 1.136 25 F CA -2.067 55.944 58.000 0.019 0.000 1.298 25 F CB 0.105 39.119 39.000 0.023 0.000 1.145 25 F HN -0.055 nan 8.300 nan 0.000 0.593 26 P HA 0.059 nan 4.420 nan 0.000 0.273 26 P C 0.642 178.010 177.300 0.114 0.000 1.319 26 P CA 0.169 63.318 63.100 0.082 0.000 0.885 26 P CB 0.794 32.515 31.700 0.036 0.000 1.015 27 V N 4.231 124.205 119.914 0.100 0.000 2.332 27 V HA -0.205 3.915 4.120 0.001 0.000 0.248 27 V C 2.714 178.870 176.094 0.103 0.000 1.055 27 V CA 2.775 65.133 62.300 0.097 0.000 1.038 27 V CB -1.507 30.355 31.823 0.066 0.000 0.651 27 V HN 0.581 nan 8.190 nan 0.000 0.450 28 G N -0.431 108.413 108.800 0.073 0.000 2.421 28 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 28 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 28 G C 1.712 176.683 174.900 0.118 0.000 1.171 28 G CA 0.953 46.098 45.100 0.075 0.000 0.775 28 G HN 0.449 nan 8.290 nan 0.000 0.543 29 R N -0.069 120.486 120.500 0.092 0.000 2.081 29 R HA -0.035 4.305 4.340 0.001 0.000 0.235 29 R C 2.591 178.955 176.300 0.106 0.000 1.131 29 R CA 1.491 57.643 56.100 0.087 0.000 0.960 29 R CB -0.438 29.899 30.300 0.061 0.000 0.856 29 R HN 0.230 nan 8.270 nan 0.000 0.436 30 V N 0.483 120.469 119.914 0.120 0.000 2.332 30 V HA -0.261 3.859 4.120 0.001 0.000 0.248 30 V C 2.210 178.373 176.094 0.114 0.000 1.055 30 V CA 2.318 64.687 62.300 0.114 0.000 1.038 30 V CB -0.741 31.155 31.823 0.122 0.000 0.651 30 V HN 0.533 nan 8.190 nan 0.000 0.450 31 H N 0.242 119.343 119.070 0.052 0.000 2.353 31 H HA -0.158 4.398 4.556 0.001 0.000 0.300 31 H C 2.509 177.869 175.328 0.052 0.000 1.090 31 H CA 2.191 58.267 56.048 0.047 0.000 1.327 31 H CB -0.051 29.735 29.762 0.041 0.000 1.383 31 H HN 0.212 nan 8.280 nan 0.000 0.508 32 R N 0.154 120.730 120.500 0.126 0.000 2.066 32 R HA -0.087 4.253 4.340 0.001 0.000 0.232 32 R C 2.335 178.655 176.300 0.033 0.000 1.131 32 R CA 1.478 57.620 56.100 0.070 0.000 0.955 32 R CB -0.286 30.072 30.300 0.097 0.000 0.851 32 R HN 0.399 nan 8.270 nan 0.000 0.432 33 L N 0.872 122.131 121.223 0.060 0.000 2.079 33 L HA -0.231 4.109 4.340 0.001 0.000 0.210 33 L C 2.489 179.434 176.870 0.125 0.000 1.081 33 L CA 1.179 56.071 54.840 0.085 0.000 0.752 33 L CB -0.384 41.730 42.059 0.093 0.000 0.896 33 L HN 0.293 nan 8.230 nan 0.000 0.433 34 L N -0.866 120.395 121.223 0.062 0.000 2.027 34 L HA -0.175 4.166 4.340 0.001 0.000 0.206 34 L C 2.878 179.810 176.870 0.104 0.000 1.074 34 L CA 1.203 56.094 54.840 0.085 0.000 0.745 34 L CB -0.391 41.630 42.059 -0.064 0.000 0.898 34 L HN 0.183 nan 8.230 nan 0.000 0.433 35 R N 0.432 120.900 120.500 -0.052 0.000 2.081 35 R HA -0.139 4.202 4.340 0.001 0.000 0.235 35 R C 2.034 178.332 176.300 -0.002 0.000 1.131 35 R CA 1.703 57.770 56.100 -0.055 0.000 0.960 35 R CB -0.352 29.880 30.300 -0.114 0.000 0.856 35 R HN 0.233 nan 8.270 nan 0.000 0.436 36 K N 0.615 121.021 120.400 0.010 0.000 2.500 36 K HA 0.172 4.492 4.320 0.001 0.000 0.206 36 K C 1.013 177.599 176.600 -0.023 0.000 1.034 36 K CA 0.597 56.882 56.287 -0.003 0.000 1.179 36 K CB 0.391 32.895 32.500 0.007 0.000 0.884 36 K HN 0.390 nan 8.250 nan 0.000 0.493 37 G N 0.374 109.159 108.800 -0.024 0.000 3.192 37 G HA2 0.099 4.060 3.960 0.001 0.000 0.239 37 G HA3 0.099 4.060 3.960 0.001 0.000 0.239 37 G C 0.078 174.577 174.900 -0.668 0.000 1.084 37 G CA -0.017 44.966 45.100 -0.196 0.000 0.784 37 G HN 0.514 nan 8.290 nan 0.000 0.540 38 N N -0.576 117.897 118.700 -0.377 0.000 2.726 38 N HA -0.176 4.565 4.740 0.001 0.000 0.253 38 N C -0.223 175.004 175.510 -0.471 0.000 1.059 38 N CA 0.942 53.784 53.050 -0.347 0.000 0.701 38 N CB -1.583 36.727 38.487 -0.295 0.000 0.899 38 N HN 0.605 nan 8.380 nan 0.000 0.548 39 Y N -1.054 119.233 120.300 -0.022 0.000 2.638 39 Y HA 0.528 5.079 4.550 0.001 0.000 0.275 39 Y C 1.263 177.150 175.900 -0.023 0.000 1.122 39 Y CA 0.584 58.671 58.100 -0.022 0.000 1.266 39 Y CB 0.769 39.214 38.460 -0.025 0.000 1.317 39 Y HN 0.386 nan 8.280 nan 0.000 0.501 40 A N -0.194 122.695 122.820 0.114 0.000 2.608 40 A HA 0.291 4.611 4.320 0.001 0.000 0.292 40 A C 0.323 177.923 177.584 0.027 0.000 1.066 40 A CA -0.401 51.670 52.037 0.056 0.000 0.676 40 A CB 0.862 19.894 19.000 0.053 0.000 1.277 40 A HN 0.156 nan 8.150 nan 0.000 0.413 41 E N 0.079 120.288 120.200 0.015 0.000 2.118 41 E HA -0.134 4.216 4.350 0.001 0.000 0.195 41 E C 0.338 176.944 176.600 0.010 0.000 0.992 41 E CA 1.188 57.593 56.400 0.008 0.000 0.804 41 E CB 0.056 29.760 29.700 0.007 0.000 0.741 41 E HN 0.546 nan 8.360 nan 0.000 0.458 42 R N -0.675 119.833 120.500 0.013 0.000 2.808 42 R HA 0.536 4.876 4.340 0.001 0.000 0.272 42 R C -1.406 174.900 176.300 0.009 0.000 0.995 42 R CA -0.859 55.249 56.100 0.013 0.000 0.917 42 R CB 2.506 32.817 30.300 0.019 0.000 1.217 42 R HN -0.145 nan 8.270 nan 0.000 0.471 43 V N 1.068 120.984 119.914 0.003 0.000 2.531 43 V HA 0.420 4.541 4.120 0.001 0.000 0.301 43 V C 0.545 176.674 176.094 0.057 0.000 1.034 43 V CA -0.794 61.502 62.300 -0.007 0.000 0.865 43 V CB 1.796 33.551 31.823 -0.114 0.000 0.995 43 V HN 0.964 nan 8.190 nan 0.000 0.424 44 G N 2.670 111.501 108.800 0.051 0.000 2.614 44 G HA2 0.390 4.350 3.960 0.001 0.000 0.239 44 G HA3 0.390 4.350 3.960 0.001 0.000 0.239 44 G C 1.068 176.039 174.900 0.117 0.000 1.240 44 G CA 0.267 45.408 45.100 0.068 0.000 0.842 44 G HN 1.071 nan 8.290 nan 0.000 0.584 45 A N 0.670 123.546 122.820 0.094 0.000 1.969 45 A HA 0.134 4.454 4.320 0.001 0.000 0.218 45 A C 2.435 180.069 177.584 0.083 0.000 1.169 45 A CA 2.018 54.105 52.037 0.083 0.000 0.635 45 A CB -0.428 18.595 19.000 0.039 0.000 0.810 45 A HN 1.001 nan 8.150 nan 0.000 0.445 46 G N -1.190 107.656 108.800 0.077 0.000 2.683 46 G HA2 0.247 4.207 3.960 0.001 0.000 0.213 46 G HA3 0.247 4.207 3.960 0.001 0.000 0.213 46 G C 1.548 176.518 174.900 0.118 0.000 1.142 46 G CA 0.996 46.150 45.100 0.091 0.000 0.793 46 G HN 0.652 nan 8.290 nan 0.000 0.534 47 A N 2.042 124.917 122.820 0.092 0.000 1.873 47 A HA -0.004 4.316 4.320 0.001 0.000 0.218 47 A C 0.713 178.360 177.584 0.105 0.000 1.193 47 A CA 1.998 54.076 52.037 0.068 0.000 0.629 47 A CB -1.195 17.820 19.000 0.024 0.000 0.826 47 A HN 0.356 nan 8.150 nan 0.000 0.447 48 P HA -0.077 nan 4.420 nan 0.000 0.216 48 P C 1.631 179.004 177.300 0.122 0.000 1.153 48 P CA 1.254 64.437 63.100 0.139 0.000 0.848 48 P CB -0.173 31.657 31.700 0.217 0.000 0.787 49 V N -1.290 118.693 119.914 0.115 0.000 2.295 49 V HA -0.276 3.844 4.120 0.001 0.000 0.246 49 V C 2.325 178.471 176.094 0.086 0.000 1.049 49 V CA 1.795 64.145 62.300 0.085 0.000 1.024 49 V CB -1.373 30.489 31.823 0.064 0.000 0.648 49 V HN 0.055 nan 8.190 nan 0.000 0.447 50 Y N -0.258 120.044 120.300 0.002 0.000 2.181 50 Y HA -0.247 4.304 4.550 0.000 0.000 0.288 50 Y C 2.335 178.219 175.900 -0.026 0.000 1.146 50 Y CA 1.779 59.869 58.100 -0.016 0.000 1.164 50 Y CB 0.012 38.460 38.460 -0.020 0.000 0.982 50 Y HN 0.216 nan 8.280 nan 0.000 0.515 51 L N 0.271 121.629 121.223 0.225 0.000 2.027 51 L HA -0.086 4.255 4.340 0.001 0.000 0.206 51 L C 2.439 179.335 176.870 0.044 0.000 1.074 51 L CA 2.097 57.010 54.840 0.121 0.000 0.745 51 L CB -1.291 40.802 42.059 0.057 0.000 0.898 51 L HN 0.218 nan 8.230 nan 0.000 0.433 52 A N -0.520 122.331 122.820 0.052 0.000 1.933 52 A HA -0.119 4.202 4.320 0.001 0.000 0.218 52 A C 2.442 179.980 177.584 -0.076 0.000 1.175 52 A CA 1.825 53.883 52.037 0.035 0.000 0.628 52 A CB -1.131 17.942 19.000 0.120 0.000 0.814 52 A HN 0.573 nan 8.150 nan 0.000 0.444 53 A N -0.601 122.183 122.820 -0.059 0.000 1.902 53 A HA -0.005 4.315 4.320 0.001 0.000 0.217 53 A C 2.227 179.737 177.584 -0.124 0.000 1.181 53 A CA 1.813 53.784 52.037 -0.109 0.000 0.623 53 A CB -0.892 18.008 19.000 -0.167 0.000 0.818 53 A HN 0.394 nan 8.150 nan 0.000 0.443 54 V N 0.106 119.965 119.914 -0.091 0.000 2.358 54 V HA -0.231 3.890 4.120 0.001 0.000 0.246 54 V C 2.556 178.607 176.094 -0.070 0.000 1.047 54 V CA 1.827 64.112 62.300 -0.026 0.000 1.035 54 V CB -0.746 31.108 31.823 0.051 0.000 0.658 54 V HN 0.558 nan 8.190 nan 0.000 0.452 55 L N -0.134 120.967 121.223 -0.202 0.000 2.046 55 L HA -0.215 4.125 4.340 0.001 0.000 0.208 55 L C 2.606 179.020 176.870 -0.760 0.000 1.077 55 L CA 2.078 56.685 54.840 -0.389 0.000 0.747 55 L CB -0.575 41.253 42.059 -0.385 0.000 0.896 55 L HN 0.428 nan 8.230 nan 0.000 0.432 56 E N -0.348 119.280 120.200 -0.953 0.000 2.077 56 E HA -0.291 4.060 4.350 0.001 0.000 0.193 56 E C 2.206 178.648 176.600 -0.264 0.000 0.989 56 E CA 1.382 57.287 56.400 -0.825 0.000 0.800 56 E CB -0.179 29.314 29.700 -0.345 0.000 0.746 56 E HN 0.458 nan 8.360 nan 0.000 0.452 57 Y N 1.149 121.301 120.300 -0.247 0.000 2.145 57 Y HA -0.196 4.355 4.550 0.000 0.000 0.286 57 Y C 1.901 177.737 175.900 -0.108 0.000 1.145 57 Y CA 1.732 59.750 58.100 -0.137 0.000 1.148 57 Y CB -0.348 38.042 38.460 -0.117 0.000 0.981 57 Y HN 0.019 nan 8.280 nan 0.000 0.507 58 L N -0.657 120.408 121.223 -0.264 0.000 2.083 58 L HA -0.239 4.102 4.340 0.001 0.000 0.209 58 L C 2.363 179.089 176.870 -0.239 0.000 1.083 58 L CA 1.858 56.518 54.840 -0.299 0.000 0.752 58 L CB -0.935 41.064 42.059 -0.101 0.000 0.899 58 L HN 0.235 nan 8.230 nan 0.000 0.433 59 T N -0.182 114.266 114.554 -0.175 0.000 2.746 59 T HA -0.169 4.182 4.350 0.001 0.000 0.267 59 T C 1.993 176.656 174.700 -0.063 0.000 1.039 59 T CA 1.342 63.411 62.100 -0.052 0.000 1.142 59 T CB -0.189 68.741 68.868 0.102 0.000 0.866 59 T HN 0.458 nan 8.240 nan 0.000 0.444 60 A N 1.549 124.300 122.820 -0.115 0.000 1.898 60 A HA -0.093 4.227 4.320 0.001 0.000 0.216 60 A C 2.320 179.809 177.584 -0.158 0.000 1.181 60 A CA 1.148 53.126 52.037 -0.099 0.000 0.620 60 A CB -0.378 18.575 19.000 -0.079 0.000 0.819 60 A HN 0.305 nan 8.150 nan 0.000 0.442 61 E N -0.329 119.686 120.200 -0.308 0.000 2.085 61 E HA -0.188 4.162 4.350 0.001 0.000 0.194 61 E C 1.940 178.446 176.600 -0.155 0.000 0.994 61 E CA 1.363 57.587 56.400 -0.294 0.000 0.801 61 E CB -0.345 29.064 29.700 -0.485 0.000 0.743 61 E HN 0.747 nan 8.360 nan 0.000 0.453 62 I N 0.290 120.783 120.570 -0.129 0.000 2.406 62 I HA -0.173 3.997 4.170 0.001 0.000 0.249 62 I C 2.192 178.287 176.117 -0.037 0.000 1.122 62 I CA 0.537 61.798 61.300 -0.066 0.000 1.431 62 I CB 0.073 38.045 38.000 -0.047 0.000 1.087 62 I HN 0.040 nan 8.210 nan 0.000 0.424 63 L N 0.664 121.867 121.223 -0.033 0.000 2.201 63 L HA -0.209 4.132 4.340 0.001 0.000 0.212 63 L C 2.445 179.304 176.870 -0.020 0.000 1.105 63 L CA 1.395 56.228 54.840 -0.012 0.000 0.775 63 L CB -0.536 41.525 42.059 0.003 0.000 0.913 63 L HN 0.396 nan 8.230 nan 0.000 0.440 64 E N 0.671 120.851 120.200 -0.035 0.000 2.028 64 E HA -0.199 4.151 4.350 0.001 0.000 0.191 64 E C 2.381 178.964 176.600 -0.030 0.000 0.988 64 E CA 0.904 57.285 56.400 -0.032 0.000 0.799 64 E CB 0.011 29.689 29.700 -0.038 0.000 0.755 64 E HN 0.419 nan 8.360 nan 0.000 0.447 65 L N 0.559 121.764 121.223 -0.030 0.000 2.046 65 L HA -0.170 4.171 4.340 0.001 0.000 0.208 65 L C 2.699 179.561 176.870 -0.013 0.000 1.077 65 L CA 1.076 55.903 54.840 -0.021 0.000 0.747 65 L CB -0.512 41.536 42.059 -0.019 0.000 0.896 65 L HN 0.238 nan 8.230 nan 0.000 0.432 66 A N 0.436 123.253 122.820 -0.005 0.000 1.877 66 A HA -0.127 4.193 4.320 0.001 0.000 0.216 66 A C 2.435 179.999 177.584 -0.033 0.000 1.186 66 A CA 1.741 53.788 52.037 0.016 0.000 0.620 66 A CB -1.349 17.673 19.000 0.036 0.000 0.822 66 A HN 0.429 nan 8.150 nan 0.000 0.443 67 G N 0.257 109.032 108.800 -0.042 0.000 2.476 67 G HA2 -0.333 3.628 3.960 0.001 0.000 0.218 67 G HA3 -0.333 3.628 3.960 0.001 0.000 0.218 67 G C 1.365 176.207 174.900 -0.097 0.000 1.164 67 G CA 1.244 46.301 45.100 -0.070 0.000 0.768 67 G HN 0.546 nan 8.290 nan 0.000 0.560 68 N N 1.393 120.053 118.700 -0.067 0.000 2.149 68 N HA -0.098 4.642 4.740 0.001 0.000 0.188 68 N C 2.423 177.883 175.510 -0.084 0.000 1.019 68 N CA 1.390 54.403 53.050 -0.062 0.000 0.857 68 N CB -0.626 37.839 38.487 -0.036 0.000 0.997 68 N HN 0.352 nan 8.380 nan 0.000 0.426 69 A N 0.889 123.656 122.820 -0.088 0.000 1.902 69 A HA 0.053 4.374 4.320 0.001 0.000 0.217 69 A C 2.372 179.793 177.584 -0.273 0.000 1.181 69 A CA 1.906 53.895 52.037 -0.081 0.000 0.623 69 A CB -0.854 18.165 19.000 0.031 0.000 0.818 69 A HN 0.319 nan 8.150 nan 0.000 0.443 70 A N -0.328 122.125 122.820 -0.611 0.000 1.902 70 A HA -0.166 4.155 4.320 0.001 0.000 0.217 70 A C 2.266 179.653 177.584 -0.329 0.000 1.181 70 A CA 1.693 53.182 52.037 -0.913 0.000 0.623 70 A CB -0.516 18.035 19.000 -0.747 0.000 0.818 70 A HN 0.552 nan 8.150 nan 0.000 0.443 71 R N -0.321 120.058 120.500 -0.202 0.000 2.096 71 R HA -0.169 4.172 4.340 0.001 0.000 0.235 71 R C 1.018 177.275 176.300 -0.072 0.000 1.127 71 R CA 1.833 57.870 56.100 -0.105 0.000 0.968 71 R CB -0.355 29.899 30.300 -0.076 0.000 0.861 71 R HN 0.410 nan 8.270 nan 0.000 0.440 72 D N 0.138 120.497 120.400 -0.069 0.000 2.264 72 D HA -0.082 4.558 4.640 0.001 0.000 0.208 72 D C 0.658 176.951 176.300 -0.012 0.000 0.966 72 D CA 0.849 54.830 54.000 -0.031 0.000 0.864 72 D CB -0.115 40.673 40.800 -0.019 0.000 0.933 72 D HN 0.281 nan 8.370 nan 0.000 0.499 73 N N 0.527 119.218 118.700 -0.014 0.000 2.251 73 N HA 0.042 4.782 4.740 0.001 0.000 0.217 73 N C -0.252 175.272 175.510 0.022 0.000 1.124 73 N CA 0.009 53.078 53.050 0.032 0.000 0.843 73 N CB 0.759 39.315 38.487 0.115 0.000 1.024 73 N HN 0.127 nan 8.380 nan 0.000 0.501 74 K N 0.248 120.643 120.400 -0.008 0.000 3.192 74 K HA -0.131 4.189 4.320 0.001 0.000 0.278 74 K C -0.635 175.964 176.600 -0.001 0.000 1.164 74 K CA 0.827 57.111 56.287 -0.006 0.000 0.816 74 K CB -0.741 31.762 32.500 0.005 0.000 1.256 74 K HN 0.109 nan 8.250 nan 0.000 0.497 75 K N -0.206 120.183 120.400 -0.018 0.000 2.267 75 K HA 0.310 4.631 4.320 0.001 0.000 0.246 75 K C 1.226 177.802 176.600 -0.042 0.000 0.954 75 K CA -0.231 56.054 56.287 -0.003 0.000 0.824 75 K CB 1.750 34.290 32.500 0.068 0.000 1.167 75 K HN 0.161 nan 8.250 nan 0.000 0.431 76 T N -2.140 112.405 114.554 -0.015 0.000 3.001 76 T HA 0.208 4.559 4.350 0.001 0.000 0.251 76 T C 0.488 175.181 174.700 -0.012 0.000 1.040 76 T CA -0.038 62.048 62.100 -0.023 0.000 0.985 76 T CB 0.384 69.246 68.868 -0.011 0.000 1.011 76 T HN 0.290 nan 8.240 nan 0.000 0.509 77 R N 0.944 121.455 120.500 0.018 0.000 2.338 77 R HA 0.580 4.921 4.340 0.001 0.000 0.317 77 R C -0.567 175.796 176.300 0.105 0.000 0.968 77 R CA -0.724 55.403 56.100 0.044 0.000 0.849 77 R CB 1.571 31.898 30.300 0.046 0.000 1.128 77 R HN 0.334 nan 8.270 nan 0.000 0.448 78 I N 5.468 126.100 120.570 0.103 0.000 2.588 78 I HA 0.145 4.316 4.170 0.001 0.000 0.283 78 I C 0.737 176.983 176.117 0.215 0.000 1.119 78 I CA 0.188 61.621 61.300 0.221 0.000 1.419 78 I CB 0.431 38.497 38.000 0.110 0.000 1.394 78 I HN 0.505 nan 8.210 nan 0.000 0.562 79 I N 3.682 124.407 120.570 0.259 0.000 3.002 79 I HA 0.481 4.652 4.170 0.001 0.000 0.310 79 I C -2.318 173.753 176.117 -0.078 0.000 1.087 79 I CA -2.400 58.892 61.300 -0.013 0.000 1.017 79 I CB 1.666 39.587 38.000 -0.132 0.000 1.226 79 I HN 0.208 nan 8.210 nan 0.000 0.443 80 P HA -0.244 nan 4.420 nan 0.000 0.218 80 P C 1.440 178.693 177.300 -0.079 0.000 1.154 80 P CA 1.672 64.741 63.100 -0.051 0.000 0.872 80 P CB -0.058 31.614 31.700 -0.046 0.000 0.790 81 R N -0.429 119.969 120.500 -0.169 0.000 2.083 81 R HA -0.190 4.150 4.340 0.001 0.000 0.237 81 R C 2.157 178.389 176.300 -0.113 0.000 1.137 81 R CA 1.968 57.962 56.100 -0.176 0.000 0.951 81 R CB -1.649 28.494 30.300 -0.262 0.000 0.851 81 R HN 0.373 nan 8.270 nan 0.000 0.434 82 H N -0.607 118.462 119.070 -0.002 0.000 2.423 82 H HA -0.013 4.543 4.556 0.000 0.000 0.297 82 H C 1.936 177.261 175.328 -0.004 0.000 1.075 82 H CA 1.352 57.398 56.048 -0.003 0.000 1.342 82 H CB -0.005 29.755 29.762 -0.003 0.000 1.395 82 H HN 0.117 nan 8.280 nan 0.000 0.530 83 L N 0.268 121.547 121.223 0.093 0.000 2.027 83 L HA -0.210 4.131 4.340 0.001 0.000 0.206 83 L C 2.681 179.569 176.870 0.029 0.000 1.074 83 L CA 1.268 56.138 54.840 0.050 0.000 0.745 83 L CB -0.346 41.732 42.059 0.030 0.000 0.898 83 L HN 0.265 nan 8.230 nan 0.000 0.433 84 Q N 0.641 120.450 119.800 0.015 0.000 2.096 84 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 84 Q C 2.137 178.146 176.000 0.015 0.000 0.982 84 Q CA 1.805 57.613 55.803 0.007 0.000 0.850 84 Q CB -0.341 28.393 28.738 -0.006 0.000 0.901 84 Q HN 0.443 nan 8.270 nan 0.000 0.422 85 L N -0.270 120.970 121.223 0.028 0.000 2.017 85 L HA -0.145 4.196 4.340 0.001 0.000 0.208 85 L C 2.476 179.364 176.870 0.029 0.000 1.073 85 L CA 1.038 55.899 54.840 0.034 0.000 0.745 85 L CB -0.871 41.224 42.059 0.059 0.000 0.894 85 L HN 0.353 nan 8.230 nan 0.000 0.432 86 A N -0.277 122.563 122.820 0.034 0.000 1.883 86 A HA -0.175 4.145 4.320 0.001 0.000 0.217 86 A C 2.330 179.919 177.584 0.008 0.000 1.186 86 A CA 2.137 54.186 52.037 0.019 0.000 0.624 86 A CB -0.859 18.152 19.000 0.019 0.000 0.822 86 A HN 0.205 nan 8.150 nan 0.000 0.444 87 V N -0.018 119.901 119.914 0.009 0.000 2.283 87 V HA -0.157 3.963 4.120 0.001 0.000 0.243 87 V C 2.548 178.645 176.094 0.005 0.000 1.039 87 V CA 1.819 64.121 62.300 0.003 0.000 1.016 87 V CB -0.745 31.081 31.823 0.004 0.000 0.650 87 V HN 0.436 nan 8.190 nan 0.000 0.449 88 R N 0.784 121.288 120.500 0.007 0.000 2.237 88 R HA -0.013 4.328 4.340 0.001 0.000 0.219 88 R C 1.615 177.919 176.300 0.007 0.000 1.080 88 R CA 0.608 56.712 56.100 0.006 0.000 0.995 88 R CB -0.964 29.340 30.300 0.006 0.000 0.875 88 R HN 0.511 nan 8.270 nan 0.000 0.462 89 N N 0.616 119.320 118.700 0.007 0.000 2.392 89 N HA -0.065 4.675 4.740 0.001 0.000 0.177 89 N C -0.435 175.078 175.510 0.005 0.000 1.066 89 N CA 0.292 53.346 53.050 0.007 0.000 0.895 89 N CB 0.239 38.731 38.487 0.008 0.000 0.988 89 N HN 0.185 nan 8.380 nan 0.000 0.457 90 D N 0.924 121.326 120.400 0.004 0.000 2.428 90 D HA 0.042 4.682 4.640 0.001 0.000 0.221 90 D C 1.163 177.466 176.300 0.005 0.000 1.123 90 D CA -0.200 53.802 54.000 0.003 0.000 0.869 90 D CB 1.045 41.844 40.800 -0.002 0.000 1.032 90 D HN 0.036 nan 8.370 nan 0.000 0.506 91 E N 2.819 123.023 120.200 0.006 0.000 2.113 91 E HA -0.355 3.995 4.350 0.001 0.000 0.210 91 E C 0.921 177.527 176.600 0.009 0.000 1.040 91 E CA 1.686 58.090 56.400 0.008 0.000 0.847 91 E CB 0.274 29.979 29.700 0.008 0.000 0.755 91 E HN 0.663 nan 8.360 nan 0.000 0.459 92 E N 0.107 120.314 120.200 0.011 0.000 2.046 92 E HA -0.138 4.213 4.350 0.001 0.000 0.190 92 E C 2.384 178.991 176.600 0.012 0.000 0.982 92 E CA 0.966 57.375 56.400 0.015 0.000 0.800 92 E CB -0.084 29.629 29.700 0.023 0.000 0.756 92 E HN 0.320 nan 8.360 nan 0.000 0.449 93 L N 1.300 122.527 121.223 0.007 0.000 2.083 93 L HA -0.210 4.130 4.340 0.001 0.000 0.209 93 L C 2.398 179.270 176.870 0.003 0.000 1.083 93 L CA 0.868 55.708 54.840 0.001 0.000 0.752 93 L CB -0.408 41.645 42.059 -0.009 0.000 0.899 93 L HN 0.184 nan 8.230 nan 0.000 0.433 94 N N 0.596 119.299 118.700 0.005 0.000 2.069 94 N HA -0.251 4.490 4.740 0.001 0.000 0.191 94 N C 1.765 177.279 175.510 0.007 0.000 1.031 94 N CA 1.554 54.607 53.050 0.005 0.000 0.852 94 N CB -0.014 38.476 38.487 0.006 0.000 1.018 94 N HN 0.019 nan 8.380 nan 0.000 0.423 95 K N 0.351 120.756 120.400 0.008 0.000 2.026 95 K HA -0.060 4.260 4.320 0.001 0.000 0.208 95 K C 1.919 178.525 176.600 0.010 0.000 1.048 95 K CA 0.940 57.232 56.287 0.009 0.000 0.929 95 K CB -0.942 31.564 32.500 0.010 0.000 0.713 95 K HN 0.257 nan 8.250 nan 0.000 0.439 96 L N 0.343 121.572 121.223 0.011 0.000 2.127 96 L HA -0.016 4.324 4.340 0.001 0.000 0.211 96 L C 0.913 177.789 176.870 0.010 0.000 1.089 96 L CA 1.764 56.611 54.840 0.012 0.000 0.757 96 L CB -0.098 41.969 42.059 0.013 0.000 0.899 96 L HN 0.232 nan 8.230 nan 0.000 0.434 97 L N -0.691 120.536 121.223 0.008 0.000 3.141 97 L HA 0.325 4.665 4.340 0.001 0.000 0.263 97 L C 1.721 178.595 176.870 0.007 0.000 1.312 97 L CA 0.195 55.040 54.840 0.008 0.000 1.012 97 L CB -0.175 41.888 42.059 0.006 0.000 1.408 97 L HN 0.201 nan 8.230 nan 0.000 0.559 98 G N 0.005 108.810 108.800 0.007 0.000 2.484 98 G HA2 -0.117 3.843 3.960 0.001 0.000 0.218 98 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 98 G C 1.397 176.300 174.900 0.006 0.000 1.130 98 G CA 0.133 45.237 45.100 0.007 0.000 0.784 98 G HN 0.336 nan 8.290 nan 0.000 0.543 99 R N -0.251 120.253 120.500 0.007 0.000 2.652 99 R HA 0.317 4.657 4.340 0.001 0.000 0.372 99 R C -0.847 175.458 176.300 0.008 0.000 1.104 99 R CA -0.139 55.965 56.100 0.007 0.000 1.072 99 R CB 1.222 31.527 30.300 0.008 0.000 1.367 99 R HN 0.141 nan 8.270 nan 0.000 0.577 100 V N 0.620 120.538 119.914 0.008 0.000 2.581 100 V HA 0.333 4.453 4.120 0.001 0.000 0.303 100 V C 0.194 176.292 176.094 0.006 0.000 1.041 100 V CA -0.494 61.811 62.300 0.008 0.000 0.907 100 V CB 2.183 34.012 31.823 0.009 0.000 0.994 100 V HN 0.040 nan 8.190 nan 0.000 0.442 101 T N 5.479 120.037 114.554 0.005 0.000 2.786 101 T HA 0.575 4.926 4.350 0.001 0.000 0.283 101 T C -0.238 174.463 174.700 0.002 0.000 0.992 101 T CA -0.111 61.990 62.100 0.003 0.000 0.954 101 T CB 0.635 69.505 68.868 0.002 0.000 0.934 101 T HN 0.377 nan 8.240 nan 0.000 0.440 102 I N 3.171 123.741 120.570 0.000 0.000 2.312 102 I HA 0.398 4.568 4.170 0.001 0.000 0.291 102 I C 0.957 177.070 176.117 -0.006 0.000 1.031 102 I CA -0.853 60.446 61.300 -0.001 0.000 1.293 102 I CB 0.924 38.923 38.000 -0.002 0.000 1.403 102 I HN 0.634 nan 8.210 nan 0.000 0.484 103 A N 6.354 129.171 122.820 -0.005 0.000 2.520 103 A HA 0.098 4.418 4.320 0.001 0.000 0.245 103 A C 0.842 178.417 177.584 -0.015 0.000 1.072 103 A CA 0.024 52.056 52.037 -0.008 0.000 0.761 103 A CB 0.165 19.162 19.000 -0.006 0.000 1.004 103 A HN 0.834 nan 8.150 nan 0.000 0.499 104 Q N 0.290 120.079 119.800 -0.018 0.000 2.481 104 Q HA -0.204 4.137 4.340 0.001 0.000 0.272 104 Q C 0.980 176.958 176.000 -0.037 0.000 1.157 104 Q CA 1.289 57.077 55.803 -0.026 0.000 0.935 104 Q CB -2.010 26.710 28.738 -0.029 0.000 1.338 104 Q HN 1.236 nan 8.270 nan 0.000 0.494 105 G N -0.993 107.790 108.800 -0.029 0.000 2.719 105 G HA2 0.373 4.333 3.960 0.001 0.000 0.211 105 G HA3 0.373 4.333 3.960 0.001 0.000 0.211 105 G C 0.883 175.766 174.900 -0.028 0.000 1.140 105 G CA 1.011 46.092 45.100 -0.031 0.000 0.790 105 G HN 0.912 nan 8.290 nan 0.000 0.529 106 G N -0.800 107.987 108.800 -0.022 0.000 2.601 106 G HA2 0.105 4.066 3.960 0.001 0.000 0.252 106 G HA3 0.105 4.066 3.960 0.001 0.000 0.252 106 G C 0.054 174.947 174.900 -0.011 0.000 1.294 106 G CA 0.758 45.848 45.100 -0.017 0.000 0.912 106 G HN 1.574 nan 8.290 nan 0.000 0.574 107 V N -2.792 117.117 119.914 -0.008 0.000 3.141 107 V HA 0.832 4.953 4.120 0.001 0.000 0.312 107 V C 0.606 176.699 176.094 -0.001 0.000 1.157 107 V CA -1.290 61.008 62.300 -0.003 0.000 1.041 107 V CB 1.760 33.582 31.823 -0.002 0.000 1.071 107 V HN 1.093 nan 8.190 nan 0.000 0.441 108 L N 2.013 123.237 121.223 0.002 0.000 2.416 108 L HA 0.398 4.738 4.340 0.001 0.000 0.272 108 L C -2.052 174.820 176.870 0.003 0.000 1.161 108 L CA -1.316 53.527 54.840 0.004 0.000 0.845 108 L CB 0.580 42.642 42.059 0.005 0.000 1.119 108 L HN 0.533 nan 8.230 nan 0.000 0.464 109 P HA 0.035 nan 4.420 nan 0.000 0.260 109 P C -0.853 176.449 177.300 0.004 0.000 1.207 109 P CA 0.362 63.464 63.100 0.004 0.000 0.780 109 P CB 0.106 31.809 31.700 0.005 0.000 0.789 110 N N 3.645 122.347 118.700 0.003 0.000 2.571 110 N HA 0.289 5.030 4.740 0.001 0.000 0.286 110 N C -1.224 174.288 175.510 0.002 0.000 1.138 110 N CA -0.419 52.633 53.050 0.003 0.000 0.859 110 N CB 0.908 39.397 38.487 0.003 0.000 1.414 110 N HN 0.169 nan 8.380 nan 0.000 0.529 111 I N 2.622 123.194 120.570 0.002 0.000 2.339 111 I HA 0.185 4.355 4.170 0.001 0.000 0.290 111 I C 0.262 176.380 176.117 0.002 0.000 0.994 111 I CA -0.813 60.488 61.300 0.002 0.000 1.191 111 I CB 1.636 39.637 38.000 0.002 0.000 1.343 111 I HN 0.348 nan 8.210 nan 0.000 0.458 112 Q N 3.860 123.661 119.800 0.002 0.000 2.286 112 Q HA 0.034 4.374 4.340 0.001 0.000 0.290 112 Q C 1.222 177.223 176.000 0.002 0.000 1.049 112 Q CA 0.269 56.073 55.803 0.002 0.000 0.923 112 Q CB 0.832 29.570 28.738 0.001 0.000 1.183 112 Q HN 0.698 nan 8.270 nan 0.000 0.383 113 S N 1.915 117.616 115.700 0.002 0.000 2.374 113 S HA -0.167 4.303 4.470 0.001 0.000 0.227 113 S C 1.715 176.316 174.600 0.001 0.000 1.037 113 S CA 1.331 59.532 58.200 0.002 0.000 1.024 113 S CB -0.119 63.082 63.200 0.002 0.000 0.861 113 S HN 0.603 nan 8.310 nan 0.000 0.456 114 V N 1.934 121.849 119.914 0.001 0.000 2.720 114 V HA -0.056 4.064 4.120 0.001 0.000 0.256 114 V C 1.647 177.742 176.094 0.001 0.000 1.082 114 V CA 1.337 63.638 62.300 0.001 0.000 1.101 114 V CB -0.501 31.322 31.823 0.001 0.000 0.693 114 V HN 0.483 nan 8.190 nan 0.000 0.479 115 L N -0.507 120.717 121.223 0.001 0.000 2.291 115 L HA 0.084 4.425 4.340 0.001 0.000 0.214 115 L C 1.026 177.897 176.870 0.001 0.000 1.120 115 L CA 0.304 55.144 54.840 0.001 0.000 0.799 115 L CB -0.344 41.716 42.059 0.001 0.000 0.925 115 L HN 0.238 nan 8.230 nan 0.000 0.446 116 L N 0.969 122.193 121.223 0.001 0.000 2.452 116 L HA 0.195 4.535 4.340 0.001 0.000 0.267 116 L C -1.737 175.134 176.870 0.001 0.000 1.188 116 L CA -1.546 53.295 54.840 0.001 0.000 0.821 116 L CB -0.122 41.938 42.059 0.001 0.000 1.102 116 L HN -0.065 nan 8.230 nan 0.000 0.470 117 P HA 0.644 nan 4.420 nan 0.000 0.283 117 P C -0.914 176.387 177.300 0.001 0.000 1.271 117 P CA -0.394 62.707 63.100 0.001 0.000 0.841 117 P CB 1.715 33.416 31.700 0.001 0.000 1.122 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.001 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543