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 1g31_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.038 176.000 0.063 0.000 1.003 5 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 5 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 6 Q N 1.854 121.669 119.800 0.025 0.000 2.290 6 Q HA 0.581 4.921 4.340 -0.000 0.000 0.259 6 Q C -0.257 175.847 176.000 0.175 0.000 0.941 6 Q CA -0.067 55.767 55.803 0.052 0.000 0.912 6 Q CB 2.197 30.897 28.738 -0.064 0.000 1.244 6 Q HN 0.302 nan 8.270 nan 0.000 0.441 7 L N 2.576 123.951 121.223 0.253 0.000 2.585 7 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 7 L C -1.597 175.325 176.870 0.086 0.000 1.085 7 L CA -2.040 52.886 54.840 0.143 0.000 0.913 7 L CB 0.347 42.394 42.059 -0.021 0.000 1.638 7 L HN 0.391 nan 8.230 nan 0.000 0.531 8 P HA 0.287 nan 4.420 nan 0.000 0.212 8 P C -0.798 176.461 177.300 -0.067 0.000 1.816 8 P CA 0.441 63.551 63.100 0.017 0.000 0.944 8 P CB 0.285 32.020 31.700 0.057 0.000 1.896 9 I N 1.790 122.307 120.570 -0.087 0.000 2.534 9 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 9 I C -1.126 174.977 176.117 -0.024 0.000 1.077 9 I CA -1.182 60.026 61.300 -0.153 0.000 1.051 9 I CB 2.037 39.781 38.000 -0.427 0.000 1.234 9 I HN 0.006 nan 8.210 nan 0.000 0.425 10 R N 6.089 126.579 120.500 -0.016 0.000 2.750 10 R HA 0.875 5.215 4.340 -0.000 0.000 0.281 10 R C -1.094 175.220 176.300 0.025 0.000 0.972 10 R CA -0.833 55.288 56.100 0.035 0.000 0.912 10 R CB 1.649 31.966 30.300 0.029 0.000 1.187 10 R HN 0.518 nan 8.270 nan 0.000 0.464 11 A N 2.037 124.893 122.820 0.061 0.000 2.354 11 A HA 0.566 4.886 4.320 -0.000 0.000 0.269 11 A C 0.309 177.930 177.584 0.063 0.000 1.109 11 A CA -0.571 51.507 52.037 0.069 0.000 0.800 11 A CB 0.632 19.698 19.000 0.111 0.000 1.045 11 A HN 0.701 nan 8.150 nan 0.000 0.489 12 V N 0.202 120.162 119.914 0.076 0.000 3.103 12 V HA 0.952 5.072 4.120 -0.000 0.000 0.318 12 V C 0.955 177.140 176.094 0.153 0.000 1.114 12 V CA 0.009 62.356 62.300 0.079 0.000 1.020 12 V CB 0.492 32.342 31.823 0.046 0.000 1.085 12 V HN 2.569 nan 8.190 nan 0.000 0.446 13 G N 1.587 110.450 108.800 0.106 0.000 2.634 13 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.309 13 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.309 13 G C 0.326 175.244 174.900 0.030 0.000 1.265 13 G CA 0.888 46.051 45.100 0.104 0.000 0.998 13 G HN 1.079 nan 8.290 nan 0.000 0.551 14 E N 0.138 120.316 120.200 -0.037 0.000 2.419 14 E HA 0.312 4.662 4.350 -0.000 0.000 0.190 14 E C -0.031 176.320 176.600 -0.414 0.000 1.040 14 E CA -0.234 56.026 56.400 -0.233 0.000 0.900 14 E CB 0.158 29.736 29.700 -0.205 0.000 1.054 14 E HN 0.412 nan 8.360 nan 0.000 0.462 15 Y N -0.117 120.129 120.300 -0.091 0.000 2.334 15 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 15 Y C 0.385 176.271 175.900 -0.024 0.000 1.308 15 Y CA -0.715 57.352 58.100 -0.055 0.000 1.389 15 Y CB 0.953 39.413 38.460 0.000 0.000 1.328 15 Y HN -0.297 nan 8.280 nan 0.000 0.532 16 V N 2.734 122.772 119.914 0.208 0.000 2.808 16 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 16 V C -0.716 175.484 176.094 0.176 0.000 1.099 16 V CA -1.000 61.396 62.300 0.161 0.000 0.920 16 V CB 2.022 33.935 31.823 0.150 0.000 1.014 16 V HN 0.518 nan 8.190 nan 0.000 0.425 17 I N 5.424 126.095 120.570 0.169 0.000 2.354 17 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 17 I C -0.783 175.442 176.117 0.179 0.000 0.989 17 I CA -0.432 60.969 61.300 0.168 0.000 1.188 17 I CB 1.444 39.543 38.000 0.164 0.000 1.342 17 I HN 0.270 nan 8.210 nan 0.000 0.457 18 L N 6.506 127.804 121.223 0.124 0.000 2.256 18 L HA 0.661 5.001 4.340 -0.000 0.000 0.261 18 L C -0.405 176.417 176.870 -0.080 0.000 1.022 18 L CA -1.038 53.842 54.840 0.067 0.000 0.828 18 L CB 1.997 44.092 42.059 0.060 0.000 1.374 18 L HN 0.176 nan 8.230 nan 0.000 0.436 19 V N 0.061 119.882 119.914 -0.155 0.000 2.483 19 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 19 V C 0.230 176.217 176.094 -0.177 0.000 1.027 19 V CA -0.562 61.526 62.300 -0.353 0.000 0.855 19 V CB 1.850 33.374 31.823 -0.499 0.000 0.995 19 V HN 0.823 nan 8.190 nan 0.000 0.424 20 S N 3.637 119.245 115.700 -0.153 0.000 2.560 20 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 20 S C 0.136 174.692 174.600 -0.073 0.000 1.327 20 S CA -0.342 57.811 58.200 -0.078 0.000 1.055 20 S CB 0.372 63.541 63.200 -0.052 0.000 0.868 20 S HN 0.673 nan 8.310 nan 0.000 0.506 21 E N 2.689 122.862 120.200 -0.046 0.000 2.331 21 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 21 E C -1.518 175.060 176.600 -0.035 0.000 1.036 21 E CA -2.148 54.227 56.400 -0.042 0.000 0.864 21 E CB 0.260 29.937 29.700 -0.038 0.000 1.035 21 E HN 0.279 nan 8.360 nan 0.000 0.408 22 P HA -0.162 nan 4.420 nan 0.000 0.216 22 P C -0.281 177.006 177.300 -0.022 0.000 1.157 22 P CA 1.595 64.680 63.100 -0.025 0.000 0.880 22 P CB 0.300 31.986 31.700 -0.022 0.000 0.791 23 A N -0.473 122.332 122.820 -0.025 0.000 2.305 23 A HA 0.515 4.835 4.320 -0.000 0.000 0.322 23 A C 0.009 177.577 177.584 -0.027 0.000 1.187 23 A CA -0.240 51.782 52.037 -0.024 0.000 0.825 23 A CB 0.671 19.655 19.000 -0.027 0.000 1.164 23 A HN -0.076 nan 8.150 nan 0.000 0.498 24 Q N 0.067 119.854 119.800 -0.021 0.000 2.683 24 Q HA 0.541 4.881 4.340 -0.000 0.000 0.302 24 Q C 1.054 177.045 176.000 -0.015 0.000 1.042 24 Q CA -0.132 55.660 55.803 -0.018 0.000 0.773 24 Q CB 1.578 30.309 28.738 -0.011 0.000 1.508 24 Q HN 0.844 nan 8.270 nan 0.000 0.459 25 A N 0.348 123.161 122.820 -0.011 0.000 2.042 25 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 25 A C 1.638 179.219 177.584 -0.006 0.000 1.167 25 A CA 2.285 54.318 52.037 -0.008 0.000 0.649 25 A CB -1.123 17.876 19.000 -0.002 0.000 0.809 25 A HN 0.801 nan 8.150 nan 0.000 0.457 26 G N -0.848 107.949 108.800 -0.005 0.000 2.601 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 26 G C 0.859 175.756 174.900 -0.005 0.000 1.132 26 G CA 1.119 46.217 45.100 -0.003 0.000 0.761 26 G HN 0.581 nan 8.290 nan 0.000 0.550 27 D N 0.092 120.488 120.400 -0.007 0.000 2.219 27 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 27 D C 1.221 177.518 176.300 -0.006 0.000 0.970 27 D CA 0.564 54.560 54.000 -0.007 0.000 0.851 27 D CB 0.130 40.924 40.800 -0.010 0.000 0.943 27 D HN 0.427 nan 8.370 nan 0.000 0.488 28 E N 1.362 121.559 120.200 -0.005 0.000 1.964 28 E HA 0.050 4.400 4.350 -0.000 0.000 0.264 28 E C -0.159 176.440 176.600 -0.002 0.000 1.120 28 E CA -0.056 56.342 56.400 -0.003 0.000 1.061 28 E CB 0.484 30.182 29.700 -0.003 0.000 1.190 28 E HN 0.196 nan 8.360 nan 0.000 0.459 29 E N 1.595 121.794 120.200 -0.002 0.000 2.379 29 E HA -0.022 4.328 4.350 -0.000 0.000 0.209 29 E C 0.784 177.383 176.600 -0.001 0.000 1.284 29 E CA 0.115 56.514 56.400 -0.001 0.000 1.333 29 E CB 0.278 29.978 29.700 -0.001 0.000 1.307 29 E HN 0.282 nan 8.360 nan 0.000 0.441 30 V N -0.136 119.777 119.914 -0.001 0.000 3.306 30 V HA -0.068 4.052 4.120 -0.000 0.000 0.264 30 V C 0.977 177.071 176.094 0.000 0.000 1.149 30 V CA 0.635 62.935 62.300 -0.000 0.000 1.143 30 V CB -0.598 31.225 31.823 -0.001 0.000 0.767 30 V HN 0.162 nan 8.190 nan 0.000 0.476 31 T N 2.109 116.663 114.554 0.000 0.000 2.829 31 T HA 0.060 4.410 4.350 -0.000 0.000 0.293 31 T C 0.308 175.008 174.700 0.001 0.000 0.970 31 T CA 0.048 62.148 62.100 0.001 0.000 1.168 31 T CB 0.198 69.067 68.868 0.001 0.000 0.911 31 T HN 0.614 nan 8.240 nan 0.000 0.535 32 E N 3.368 123.569 120.200 0.001 0.000 2.820 32 E HA -0.056 4.294 4.350 -0.000 0.000 0.251 32 E C -0.181 176.420 176.600 0.001 0.000 0.944 32 E CA -0.082 56.318 56.400 0.001 0.000 0.955 32 E CB 0.354 30.055 29.700 0.001 0.000 0.904 32 E HN 0.563 nan 8.360 nan 0.000 0.513 33 S N 2.838 118.539 115.700 0.001 0.000 2.568 33 S HA 0.305 4.775 4.470 -0.000 0.000 0.282 33 S C 1.033 175.634 174.600 0.001 0.000 1.338 33 S CA 0.246 58.447 58.200 0.001 0.000 1.045 33 S CB 1.139 64.339 63.200 0.001 0.000 0.873 33 S HN 0.894 nan 8.310 nan 0.000 0.516 34 G N 1.001 109.802 108.800 0.001 0.000 2.162 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 34 G C -0.086 174.815 174.900 0.002 0.000 0.976 34 G CA -0.107 44.994 45.100 0.001 0.000 0.655 34 G HN 0.552 nan 8.290 nan 0.000 0.533 35 L N 0.580 121.804 121.223 0.002 0.000 2.312 35 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 35 L C 0.959 177.830 176.870 0.002 0.000 1.070 35 L CA -0.919 53.922 54.840 0.002 0.000 0.805 35 L CB 1.287 43.347 42.059 0.002 0.000 1.174 35 L HN 0.026 nan 8.230 nan 0.000 0.434 36 I N 3.730 124.301 120.570 0.002 0.000 2.352 36 I HA 0.140 4.309 4.170 -0.000 0.000 0.290 36 I C -0.249 175.870 176.117 0.003 0.000 1.036 36 I CA -0.293 61.008 61.300 0.003 0.000 1.336 36 I CB 1.075 39.077 38.000 0.002 0.000 1.407 36 I HN 0.355 nan 8.210 nan 0.000 0.497 37 I N 6.170 126.742 120.570 0.003 0.000 2.331 37 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 37 I C 1.012 177.132 176.117 0.004 0.000 0.998 37 I CA 0.127 61.429 61.300 0.004 0.000 1.267 37 I CB 1.171 39.173 38.000 0.004 0.000 1.386 37 I HN 0.540 nan 8.210 nan 0.000 0.476 38 G N 4.764 113.566 108.800 0.004 0.000 2.667 38 G HA2 0.154 4.114 3.960 -0.000 0.000 0.250 38 G HA3 0.154 4.114 3.960 -0.000 0.000 0.250 38 G C 0.687 175.590 174.900 0.005 0.000 1.212 38 G CA -0.446 44.657 45.100 0.004 0.000 0.874 38 G HN 0.698 nan 8.290 nan 0.000 0.561 39 K N -0.286 120.117 120.400 0.005 0.000 2.103 39 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 39 K C 2.513 179.117 176.600 0.007 0.000 1.052 39 K CA 0.810 57.101 56.287 0.006 0.000 0.945 39 K CB 0.029 32.533 32.500 0.006 0.000 0.722 39 K HN 0.497 nan 8.250 nan 0.000 0.443 40 R N 1.281 121.784 120.500 0.006 0.000 2.073 40 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 40 R C 2.090 178.394 176.300 0.007 0.000 1.134 40 R CA 1.306 57.410 56.100 0.006 0.000 0.952 40 R CB -0.291 30.012 30.300 0.005 0.000 0.850 40 R HN -0.042 nan 8.270 nan 0.000 0.433 41 V N 1.452 121.370 119.914 0.007 0.000 2.255 41 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 41 V C 2.415 178.515 176.094 0.009 0.000 1.051 41 V CA 2.159 64.463 62.300 0.007 0.000 1.018 41 V CB -0.625 31.202 31.823 0.006 0.000 0.641 41 V HN 0.481 nan 8.190 nan 0.000 0.445 42 Q N -0.015 119.790 119.800 0.008 0.000 2.135 42 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 42 Q C 2.283 178.290 176.000 0.012 0.000 0.981 42 Q CA 1.652 57.461 55.803 0.009 0.000 0.856 42 Q CB -0.549 28.194 28.738 0.009 0.000 0.902 42 Q HN 0.732 nan 8.270 nan 0.000 0.425 43 G N 0.445 109.252 108.800 0.012 0.000 2.534 43 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 43 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 43 G C 1.188 176.097 174.900 0.016 0.000 1.128 43 G CA 0.276 45.385 45.100 0.014 0.000 0.784 43 G HN 0.169 nan 8.290 nan 0.000 0.542 44 E N 0.228 120.437 120.200 0.014 0.000 2.250 44 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 44 E C 1.085 177.696 176.600 0.019 0.000 0.986 44 E CA -0.148 56.261 56.400 0.016 0.000 0.849 44 E CB -0.034 29.674 29.700 0.013 0.000 0.797 44 E HN 0.177 nan 8.360 nan 0.000 0.482 45 V N 4.649 124.573 119.914 0.017 0.000 2.584 45 V HA -0.062 4.058 4.120 -0.000 0.000 0.303 45 V C -2.135 173.973 176.094 0.022 0.000 1.035 45 V CA -0.379 61.931 62.300 0.017 0.000 1.172 45 V CB -0.159 31.672 31.823 0.013 0.000 0.896 45 V HN 0.025 nan 8.190 nan 0.000 0.486 46 P HA 0.367 nan 4.420 nan 0.000 0.277 46 P C -0.802 176.516 177.300 0.029 0.000 1.240 46 P CA -0.426 62.695 63.100 0.035 0.000 0.798 46 P CB 0.754 32.480 31.700 0.042 0.000 0.979 47 E N 1.851 122.073 120.200 0.037 0.000 2.244 47 E HA 0.352 4.702 4.350 -0.000 0.000 0.260 47 E C -1.255 175.366 176.600 0.036 0.000 0.884 47 E CA -0.509 55.907 56.400 0.027 0.000 0.777 47 E CB 0.455 30.171 29.700 0.026 0.000 1.197 47 E HN 0.267 nan 8.360 nan 0.000 0.416 48 L N 4.572 125.805 121.223 0.017 0.000 2.360 48 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 48 L C -0.588 176.291 176.870 0.014 0.000 1.121 48 L CA -0.478 54.372 54.840 0.017 0.000 0.845 48 L CB 0.393 42.433 42.059 -0.031 0.000 1.143 48 L HN 0.682 nan 8.230 nan 0.000 0.452 49 C N 2.434 121.757 119.300 0.038 0.000 3.171 49 C HA 0.727 5.187 4.460 -0.000 0.000 0.308 49 C C -0.199 174.813 174.990 0.037 0.000 1.334 49 C CA -0.874 58.157 59.018 0.022 0.000 1.473 49 C CB 2.014 29.774 27.740 0.033 0.000 1.866 49 C HN 0.470 nan 8.230 nan 0.000 0.465 50 V N 1.663 121.586 119.914 0.016 0.000 2.540 50 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 50 V C -0.187 175.939 176.094 0.053 0.000 1.035 50 V CA -0.491 61.828 62.300 0.031 0.000 0.873 50 V CB 1.762 33.591 31.823 0.010 0.000 0.992 50 V HN 0.726 nan 8.190 nan 0.000 0.428 51 V N 4.008 123.964 119.914 0.071 0.000 2.540 51 V HA 0.027 4.147 4.120 -0.000 0.000 0.297 51 V C 1.005 177.171 176.094 0.119 0.000 1.024 51 V CA 0.616 62.977 62.300 0.101 0.000 1.105 51 V CB 0.257 32.132 31.823 0.087 0.000 0.938 51 V HN 1.075 nan 8.190 nan 0.000 0.482 52 H N 2.717 121.818 119.070 0.052 0.000 2.594 52 H HA 0.339 4.895 4.556 -0.000 0.000 0.274 52 H C 0.882 176.260 175.328 0.082 0.000 0.982 52 H CA 0.832 56.921 56.048 0.069 0.000 1.228 52 H CB 0.817 30.641 29.762 0.104 0.000 1.447 52 H HN 0.650 nan 8.280 nan 0.000 0.485 53 S N 0.292 116.146 115.700 0.258 0.000 2.543 53 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 53 S C -1.947 172.734 174.600 0.135 0.000 1.152 53 S CA -0.729 57.577 58.200 0.178 0.000 0.910 53 S CB 1.392 64.748 63.200 0.260 0.000 1.105 53 S HN 0.083 nan 8.310 nan 0.000 0.465 54 V N 3.854 123.821 119.914 0.088 0.000 2.384 54 V HA 0.646 4.766 4.120 -0.000 0.000 0.287 54 V C 1.251 177.366 176.094 0.035 0.000 1.020 54 V CA -0.337 62.004 62.300 0.068 0.000 0.850 54 V CB 1.184 33.043 31.823 0.059 0.000 0.987 54 V HN 1.060 nan 8.190 nan 0.000 0.436 55 G N 5.589 114.406 108.800 0.028 0.000 2.414 55 G HA2 0.197 4.157 3.960 -0.000 0.000 0.236 55 G HA3 0.197 4.157 3.960 -0.000 0.000 0.236 55 G C -0.860 174.020 174.900 -0.033 0.000 1.293 55 G CA -0.580 44.529 45.100 0.015 0.000 0.869 55 G HN 0.625 nan 8.290 nan 0.000 0.556 56 P HA -0.061 nan 4.420 nan 0.000 0.226 56 P C 0.352 177.614 177.300 -0.063 0.000 1.146 56 P CA 0.974 64.055 63.100 -0.032 0.000 0.773 56 P CB 0.440 32.133 31.700 -0.012 0.000 0.772 57 D N -0.946 119.402 120.400 -0.086 0.000 2.369 57 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 57 D C 0.480 176.618 176.300 -0.270 0.000 1.077 57 D CA 0.032 53.960 54.000 -0.120 0.000 0.842 57 D CB 0.183 40.945 40.800 -0.062 0.000 0.947 57 D HN 0.014 nan 8.370 nan 0.000 0.509 58 V N 4.188 123.884 119.914 -0.363 0.000 2.572 58 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 58 V C -1.800 173.997 176.094 -0.495 0.000 1.039 58 V CA -1.228 60.630 62.300 -0.737 0.000 1.055 58 V CB 0.548 32.042 31.823 -0.550 0.000 0.969 58 V HN 0.047 nan 8.190 nan 0.000 0.482 59 P HA -0.031 nan 4.420 nan 0.000 0.264 59 P C -0.035 177.210 177.300 -0.092 0.000 1.183 59 P CA 0.073 63.033 63.100 -0.233 0.000 0.763 59 P CB 0.516 32.118 31.700 -0.164 0.000 0.807 60 E N 2.010 122.180 120.200 -0.049 0.000 2.452 60 E HA 0.129 4.479 4.350 -0.000 0.000 0.261 60 E C 1.103 177.716 176.600 0.022 0.000 0.987 60 E CA 0.682 57.075 56.400 -0.012 0.000 0.926 60 E CB -0.495 29.197 29.700 -0.015 0.000 0.934 60 E HN 0.799 nan 8.360 nan 0.000 0.452 61 G N 3.973 112.789 108.800 0.027 0.000 2.143 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 61 G C 0.193 175.113 174.900 0.033 0.000 0.991 61 G CA 0.317 45.428 45.100 0.019 0.000 0.689 61 G HN 0.646 nan 8.290 nan 0.000 0.522 62 F N 1.007 120.923 119.950 -0.057 0.000 2.098 62 F HA 0.265 4.792 4.527 -0.000 0.000 0.294 62 F C 1.761 177.551 175.800 -0.018 0.000 1.107 62 F CA 1.905 59.881 58.000 -0.040 0.000 1.234 62 F CB -0.032 38.916 39.000 -0.085 0.000 1.002 62 F HN 0.877 nan 8.300 nan 0.000 0.472 63 C N -1.372 117.877 119.300 -0.086 0.000 3.314 63 C HA 0.699 5.158 4.460 -0.000 0.000 0.344 63 C C -1.210 173.771 174.990 -0.015 0.000 1.461 63 C CA -1.176 57.759 59.018 -0.139 0.000 1.249 63 C CB 1.338 29.002 27.740 -0.126 0.000 1.632 63 C HN 0.399 nan 8.230 nan 0.000 0.452 64 E N 0.184 120.373 120.200 -0.018 0.000 2.343 64 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 64 E C -1.064 175.542 176.600 0.010 0.000 0.895 64 E CA -0.740 55.660 56.400 -0.001 0.000 0.767 64 E CB 2.368 32.059 29.700 -0.014 0.000 1.248 64 E HN 0.591 nan 8.360 nan 0.000 0.440 65 V N 1.587 121.505 119.914 0.007 0.000 2.694 65 V HA 0.153 4.273 4.120 -0.000 0.000 0.306 65 V C 1.378 177.470 176.094 -0.004 0.000 1.054 65 V CA 1.975 64.275 62.300 -0.000 0.000 1.161 65 V CB 0.425 32.229 31.823 -0.033 0.000 0.916 65 V HN 1.114 nan 8.190 nan 0.000 0.490 66 G N 3.396 112.198 108.800 0.004 0.000 2.234 66 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 66 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 66 G C -0.028 174.881 174.900 0.016 0.000 0.997 66 G CA 0.019 45.122 45.100 0.004 0.000 0.623 66 G HN 0.672 nan 8.290 nan 0.000 0.514 67 D N 0.739 121.151 120.400 0.019 0.000 2.424 67 D HA 0.432 5.072 4.640 -0.000 0.000 0.244 67 D C 0.479 176.810 176.300 0.051 0.000 1.134 67 D CA -0.030 53.985 54.000 0.025 0.000 0.881 67 D CB 1.642 42.443 40.800 0.001 0.000 1.191 67 D HN 0.370 nan 8.370 nan 0.000 0.445 68 L N 2.256 123.528 121.223 0.080 0.000 2.334 68 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 68 L C 0.111 177.111 176.870 0.216 0.000 1.075 68 L CA 0.352 55.268 54.840 0.127 0.000 0.804 68 L CB 1.707 43.839 42.059 0.123 0.000 1.174 68 L HN 0.355 nan 8.230 nan 0.000 0.438 69 T N 2.060 116.745 114.554 0.219 0.000 2.681 69 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 69 T C -1.542 173.316 174.700 0.263 0.000 1.157 69 T CA -0.437 61.800 62.100 0.229 0.000 1.025 69 T CB 1.476 70.403 68.868 0.098 0.000 1.441 69 T HN 0.680 nan 8.240 nan 0.000 0.504 70 S N 0.774 116.611 115.700 0.228 0.000 2.557 70 S HA 0.817 5.287 4.470 -0.000 0.000 0.291 70 S C -1.654 173.014 174.600 0.113 0.000 1.116 70 S CA -0.626 57.686 58.200 0.186 0.000 0.992 70 S CB 0.367 63.720 63.200 0.255 0.000 1.028 70 S HN 0.586 nan 8.310 nan 0.000 0.484 71 L N 4.753 126.028 121.223 0.088 0.000 2.401 71 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 71 L C -2.539 174.365 176.870 0.056 0.000 0.991 71 L CA -2.456 52.426 54.840 0.071 0.000 0.818 71 L CB 2.679 44.782 42.059 0.074 0.000 1.321 71 L HN 0.449 nan 8.230 nan 0.000 0.413 72 P HA 0.087 nan 4.420 nan 0.000 0.275 72 P C 0.899 178.220 177.300 0.036 0.000 1.227 72 P CA -0.385 62.737 63.100 0.037 0.000 0.781 72 P CB 1.017 32.736 31.700 0.031 0.000 0.906 73 V N 3.246 123.178 119.914 0.030 0.000 2.370 73 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 73 V C 2.407 178.519 176.094 0.029 0.000 1.068 73 V CA 2.781 65.098 62.300 0.028 0.000 1.061 73 V CB -1.632 30.204 31.823 0.022 0.000 0.656 73 V HN 0.865 nan 8.190 nan 0.000 0.455 74 G N -1.631 107.185 108.800 0.026 0.000 2.598 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 74 G C 1.394 176.312 174.900 0.030 0.000 1.131 74 G CA 0.185 45.300 45.100 0.024 0.000 0.785 74 G HN 0.491 nan 8.290 nan 0.000 0.539 75 Q N -0.176 119.645 119.800 0.036 0.000 2.402 75 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 75 Q C 1.332 177.369 176.000 0.062 0.000 0.919 75 Q CA 0.121 55.950 55.803 0.044 0.000 0.923 75 Q CB 0.521 29.285 28.738 0.043 0.000 1.048 75 Q HN 0.747 nan 8.270 nan 0.000 0.515 76 I N -2.407 118.199 120.570 0.060 0.000 2.863 76 I HA 0.583 4.753 4.170 -0.000 0.000 0.311 76 I C -0.353 175.801 176.117 0.061 0.000 1.026 76 I CA -1.256 60.087 61.300 0.072 0.000 1.077 76 I CB 1.988 40.028 38.000 0.067 0.000 1.262 76 I HN -0.255 nan 8.210 nan 0.000 0.461 77 R N 2.734 123.274 120.500 0.066 0.000 2.561 77 R HA 0.398 4.738 4.340 -0.000 0.000 0.297 77 R C -1.011 175.314 176.300 0.042 0.000 0.969 77 R CA -0.754 55.374 56.100 0.047 0.000 0.879 77 R CB 1.405 31.731 30.300 0.044 0.000 1.178 77 R HN 0.704 nan 8.270 nan 0.000 0.445 78 N N 1.595 120.317 118.700 0.035 0.000 2.492 78 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 78 N C -0.915 174.612 175.510 0.029 0.000 1.215 78 N CA 0.150 53.224 53.050 0.040 0.000 0.923 78 N CB 1.302 39.811 38.487 0.036 0.000 1.092 78 N HN 0.212 nan 8.380 nan 0.000 0.448 79 V N 4.039 123.978 119.914 0.042 0.000 2.495 79 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 79 V C -2.029 174.062 176.094 -0.005 0.000 1.031 79 V CA -1.747 60.553 62.300 0.000 0.000 0.871 79 V CB 1.957 33.772 31.823 -0.013 0.000 0.988 79 V HN 0.577 nan 8.190 nan 0.000 0.432 80 P HA 0.075 nan 4.420 nan 0.000 0.265 80 P C -0.392 176.852 177.300 -0.094 0.000 1.193 80 P CA 0.067 63.153 63.100 -0.024 0.000 0.765 80 P CB 0.120 31.800 31.700 -0.032 0.000 0.823 81 H N 6.197 125.204 119.070 -0.106 0.000 3.034 81 H HA -0.007 4.549 4.556 -0.000 0.000 0.324 81 H C -0.967 174.179 175.328 -0.304 0.000 1.015 81 H CA -0.669 55.244 56.048 -0.226 0.000 1.429 81 H CB 0.524 30.220 29.762 -0.109 0.000 1.429 81 H HN 0.373 nan 8.280 nan 0.000 0.585 82 P HA -0.259 nan 4.420 nan 0.000 0.217 82 P C 0.989 178.304 177.300 0.024 0.000 1.148 82 P CA 1.399 64.252 63.100 -0.412 0.000 0.834 82 P CB 0.051 31.405 31.700 -0.577 0.000 0.783 83 F N -0.464 119.594 119.950 0.181 0.000 2.259 83 F HA -0.072 4.455 4.527 0.000 0.000 0.298 83 F C 2.540 178.387 175.800 0.077 0.000 1.088 83 F CA 0.057 58.139 58.000 0.137 0.000 1.358 83 F CB -1.976 37.118 39.000 0.156 0.000 1.040 83 F HN -0.227 nan 8.300 nan 0.000 0.505 84 V N 0.161 120.217 119.914 0.237 0.000 2.358 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 84 V C 2.667 178.811 176.094 0.082 0.000 1.047 84 V CA 1.563 63.940 62.300 0.128 0.000 1.035 84 V CB -1.440 30.439 31.823 0.094 0.000 0.658 84 V HN 0.311 nan 8.190 nan 0.000 0.452 85 A N 0.025 122.878 122.820 0.054 0.000 1.902 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 85 A C 1.980 179.586 177.584 0.037 0.000 1.181 85 A CA 1.571 53.617 52.037 0.015 0.000 0.623 85 A CB -0.538 18.438 19.000 -0.040 0.000 0.818 85 A HN 0.529 nan 8.150 nan 0.000 0.443 86 L N -0.230 121.041 121.223 0.080 0.000 2.660 86 L HA 0.198 4.538 4.340 -0.000 0.000 0.238 86 L C 1.447 178.355 176.870 0.064 0.000 1.161 86 L CA 0.255 55.141 54.840 0.077 0.000 0.937 86 L CB -0.663 41.467 42.059 0.117 0.000 1.122 86 L HN 0.543 nan 8.230 nan 0.000 0.435 87 G N 0.723 109.561 108.800 0.064 0.000 2.379 87 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.297 87 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.297 87 G C 0.674 175.598 174.900 0.040 0.000 1.004 87 G CA 0.590 45.718 45.100 0.047 0.000 0.921 87 G HN 0.477 nan 8.290 nan 0.000 0.511 88 L N -2.179 119.084 121.223 0.066 0.000 2.556 88 L HA 0.381 4.721 4.340 -0.000 0.000 0.226 88 L C 1.257 178.147 176.870 0.033 0.000 1.089 88 L CA 0.491 55.341 54.840 0.017 0.000 0.864 88 L CB -0.037 41.983 42.059 -0.065 0.000 1.067 88 L HN 0.090 nan 8.230 nan 0.000 0.477 89 K N 0.086 120.542 120.400 0.094 0.000 2.499 89 K HA 0.467 4.787 4.320 -0.000 0.000 0.277 89 K C -1.216 175.423 176.600 0.064 0.000 1.025 89 K CA -0.620 55.714 56.287 0.079 0.000 0.900 89 K CB 1.839 34.415 32.500 0.127 0.000 1.494 89 K HN -0.139 nan 8.250 nan 0.000 0.442 90 Q N 1.368 121.193 119.800 0.041 0.000 2.245 90 Q HA 0.268 4.608 4.340 -0.000 0.000 0.256 90 Q C -1.729 174.285 176.000 0.024 0.000 0.942 90 Q CA -1.988 53.833 55.803 0.030 0.000 0.896 90 Q CB 1.357 30.106 28.738 0.018 0.000 1.272 90 Q HN 0.164 nan 8.270 nan 0.000 0.442 91 P HA -0.233 nan 4.420 nan 0.000 0.217 91 P C 0.443 177.747 177.300 0.007 0.000 1.148 91 P CA 1.470 64.583 63.100 0.021 0.000 0.828 91 P CB 0.296 32.013 31.700 0.028 0.000 0.783 92 K N 0.134 120.539 120.400 0.008 0.000 2.148 92 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 92 K C 1.722 178.320 176.600 -0.003 0.000 1.050 92 K CA 1.297 57.586 56.287 0.004 0.000 0.942 92 K CB -0.187 32.316 32.500 0.005 0.000 0.724 92 K HN 0.447 nan 8.250 nan 0.000 0.446 93 E N 0.716 120.914 120.200 -0.004 0.000 2.394 93 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 93 E C -0.277 176.307 176.600 -0.028 0.000 1.044 93 E CA -0.075 56.321 56.400 -0.007 0.000 0.939 93 E CB 0.240 29.941 29.700 0.002 0.000 1.089 93 E HN 0.009 nan 8.360 nan 0.000 0.456 94 I N 1.425 121.965 120.570 -0.051 0.000 2.378 94 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 94 I C 1.050 177.121 176.117 -0.077 0.000 0.992 94 I CA -0.327 60.895 61.300 -0.128 0.000 1.154 94 I CB 1.250 39.130 38.000 -0.200 0.000 1.315 94 I HN 0.178 nan 8.210 nan 0.000 0.448 95 K N 4.760 125.116 120.400 -0.074 0.000 2.121 95 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 95 K C 0.962 177.557 176.600 -0.008 0.000 1.041 95 K CA 0.358 56.628 56.287 -0.027 0.000 0.969 95 K CB -0.328 32.163 32.500 -0.015 0.000 0.799 95 K HN 0.654 nan 8.250 nan 0.000 0.456 96 Q N 0.940 120.746 119.800 0.009 0.000 2.247 96 Q HA 0.041 4.381 4.340 -0.000 0.000 0.288 96 Q C -0.681 175.399 176.000 0.133 0.000 1.079 96 Q CA 0.321 56.156 55.803 0.053 0.000 0.932 96 Q CB 0.470 29.321 28.738 0.188 0.000 1.133 96 Q HN 0.404 nan 8.270 nan 0.000 0.377 97 K N 3.812 124.203 120.400 -0.015 0.000 2.265 97 K HA 0.313 4.633 4.320 -0.000 0.000 0.267 97 K C -1.422 175.115 176.600 -0.104 0.000 0.994 97 K CA -0.426 55.882 56.287 0.035 0.000 0.860 97 K CB 0.621 33.125 32.500 0.006 0.000 1.099 97 K HN 0.302 nan 8.250 nan 0.000 0.448 98 F N 3.625 123.552 119.950 -0.039 0.000 2.422 98 F HA 0.384 4.911 4.527 -0.000 0.000 0.333 98 F C 0.165 175.932 175.800 -0.056 0.000 1.095 98 F CA -0.535 57.408 58.000 -0.095 0.000 1.038 98 F CB 1.803 40.682 39.000 -0.201 0.000 1.156 98 F HN 0.251 nan 8.300 nan 0.000 0.483 99 V N -0.732 119.250 119.914 0.114 0.000 3.130 99 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 99 V C -0.795 175.357 176.094 0.096 0.000 1.158 99 V CA -0.590 61.761 62.300 0.084 0.000 1.029 99 V CB 1.626 33.483 31.823 0.056 0.000 1.057 99 V HN 0.750 nan 8.190 nan 0.000 0.436 100 T N 0.468 115.077 114.554 0.092 0.000 2.896 100 T HA 0.840 5.189 4.350 -0.000 0.000 0.297 100 T C -0.863 173.937 174.700 0.166 0.000 1.108 100 T CA 0.268 62.443 62.100 0.124 0.000 1.004 100 T CB 1.293 70.208 68.868 0.077 0.000 1.159 100 T HN 2.334 nan 8.240 nan 0.000 0.499 101 C N 1.918 121.362 119.300 0.241 0.000 3.292 101 C HA 0.717 5.177 4.460 -0.000 0.000 0.338 101 C C -0.608 174.520 174.990 0.228 0.000 1.323 101 C CA -1.009 58.154 59.018 0.243 0.000 1.232 101 C CB -0.091 27.738 27.740 0.149 0.000 1.517 101 C HN 1.177 nan 8.230 nan 0.000 0.470 102 H N 0.621 119.688 119.070 -0.004 0.000 2.707 102 H HA 0.327 4.883 4.556 -0.000 0.000 0.359 102 H C 1.054 176.274 175.328 -0.180 0.000 1.113 102 H CA 0.977 56.858 56.048 -0.279 0.000 1.422 102 H CB 0.728 30.267 29.762 -0.371 0.000 1.443 102 H HN 0.793 nan 8.280 nan 0.000 0.591 103 Y N 2.402 122.313 120.300 -0.649 0.000 2.333 103 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 103 Y C 1.518 177.245 175.900 -0.287 0.000 1.144 103 Y CA 1.140 58.941 58.100 -0.498 0.000 1.228 103 Y CB -0.252 37.693 38.460 -0.859 0.000 0.985 103 Y HN 0.471 nan 8.280 nan 0.000 0.542 104 K N 0.678 120.662 120.400 -0.693 0.000 2.515 104 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 104 K C 1.961 178.485 176.600 -0.127 0.000 1.038 104 K CA 0.646 56.675 56.287 -0.429 0.000 0.967 104 K CB -0.120 32.129 32.500 -0.419 0.000 0.780 104 K HN 0.526 nan 8.250 nan 0.000 0.483 105 A N 0.889 123.685 122.820 -0.041 0.000 2.218 105 A HA 0.120 4.439 4.320 -0.000 0.000 0.209 105 A C 0.780 178.405 177.584 0.067 0.000 1.168 105 A CA -0.006 52.039 52.037 0.013 0.000 0.804 105 A CB -0.014 19.006 19.000 0.034 0.000 0.834 105 A HN 0.105 nan 8.150 nan 0.000 0.482 106 I N 1.517 122.167 120.570 0.134 0.000 2.337 106 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 106 I C -1.196 175.041 176.117 0.199 0.000 1.046 106 I CA -1.406 60.020 61.300 0.211 0.000 1.324 106 I CB 1.560 39.787 38.000 0.379 0.000 1.409 106 I HN 0.147 nan 8.210 nan 0.000 0.494 107 P HA 0.095 nan 4.420 nan 0.000 0.232 107 P C 0.007 177.290 177.300 -0.028 0.000 1.170 107 P CA 0.427 63.553 63.100 0.043 0.000 0.824 107 P CB 0.513 32.223 31.700 0.018 0.000 0.896 108 C N -1.498 117.754 119.300 -0.081 0.000 3.332 108 C HA 0.804 5.264 4.460 -0.000 0.000 0.329 108 C C -1.531 173.310 174.990 -0.248 0.000 1.434 108 C CA -1.212 57.688 59.018 -0.196 0.000 1.314 108 C CB 0.987 28.557 27.740 -0.284 0.000 1.664 108 C HN 0.030 nan 8.230 nan 0.000 0.457 109 L N 0.415 121.451 121.223 -0.312 0.000 2.401 109 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 109 L C -1.344 175.331 176.870 -0.324 0.000 0.991 109 L CA -0.446 54.247 54.840 -0.244 0.000 0.818 109 L CB 1.935 43.894 42.059 -0.167 0.000 1.321 109 L HN 0.770 nan 8.230 nan 0.000 0.413 110 Y N 2.283 122.567 120.300 -0.027 0.000 2.767 110 Y HA 0.289 4.840 4.550 0.000 0.000 0.354 110 Y C 0.275 176.160 175.900 -0.024 0.000 1.292 110 Y CA -0.186 57.901 58.100 -0.021 0.000 1.749 110 Y CB -0.090 38.362 38.460 -0.014 0.000 1.841 110 Y HN 0.394 nan 8.280 nan 0.000 0.454 111 K N 0.000 120.420 120.400 0.034 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.295 56.287 0.013 0.000 0.838 111 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543