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 2dwn_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGKQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDSEP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE ILL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.262 177.300 -0.063 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 3 V N -1.657 118.192 119.914 -0.108 0.000 2.769 3 V HA 1.007 5.131 4.120 0.007 0.000 0.312 3 V C -0.077 175.809 176.094 -0.347 0.000 1.061 3 V CA -0.954 61.242 62.300 -0.174 0.000 0.931 3 V CB 2.163 33.907 31.823 -0.133 0.000 1.010 3 V HN 0.479 nan 8.190 nan 0.000 0.433 4 A N 2.739 125.389 122.820 -0.284 0.000 2.260 4 A HA 0.664 4.988 4.320 0.007 0.000 0.314 4 A C -0.259 177.148 177.584 -0.295 0.000 1.257 4 A CA -0.561 51.307 52.037 -0.281 0.000 0.871 4 A CB 0.033 18.959 19.000 -0.123 0.000 1.166 4 A HN 0.965 nan 8.150 nan 0.000 0.522 5 H N 2.698 121.774 119.070 0.011 0.000 2.969 5 H HA 0.272 4.832 4.556 0.007 0.000 0.269 5 H C -0.362 174.974 175.328 0.014 0.000 1.223 5 H CA -0.055 56.003 56.048 0.015 0.000 1.400 5 H CB 0.266 30.040 29.762 0.020 0.000 1.500 5 H HN 0.296 nan 8.280 nan 0.000 0.486 6 V N 2.543 122.508 119.914 0.085 0.000 2.481 6 V HA 0.432 4.556 4.120 0.007 0.000 0.286 6 V C 0.660 176.785 176.094 0.052 0.000 1.042 6 V CA -0.878 61.452 62.300 0.050 0.000 0.928 6 V CB 1.406 33.241 31.823 0.020 0.000 0.986 6 V HN 0.830 nan 8.190 nan 0.000 0.462 7 A N 6.384 129.229 122.820 0.041 0.000 2.290 7 A HA 0.835 5.160 4.320 0.007 0.000 0.310 7 A C -0.684 176.912 177.584 0.020 0.000 1.202 7 A CA -0.432 51.625 52.037 0.034 0.000 0.837 7 A CB 0.390 19.410 19.000 0.034 0.000 1.139 7 A HN 0.791 nan 8.150 nan 0.000 0.509 8 L N 3.328 124.559 121.223 0.014 0.000 2.333 8 L HA 0.539 4.883 4.340 0.007 0.000 0.269 8 L C -1.632 175.240 176.870 0.003 0.000 1.010 8 L CA -1.718 53.125 54.840 0.004 0.000 0.818 8 L CB 2.354 44.410 42.059 -0.004 0.000 1.306 8 L HN 0.617 nan 8.230 nan 0.000 0.430 9 P HA 0.063 nan 4.420 nan 0.000 0.220 9 P C -0.119 177.177 177.300 -0.007 0.000 1.793 9 P CA -0.111 62.990 63.100 0.001 0.000 0.917 9 P CB 0.340 32.041 31.700 0.001 0.000 1.755 10 V N 2.619 122.525 119.914 -0.014 0.000 2.583 10 V HA -0.018 4.106 4.120 0.007 0.000 0.302 10 V C -1.702 174.374 176.094 -0.031 0.000 1.033 10 V CA -0.802 61.481 62.300 -0.028 0.000 1.194 10 V CB -0.829 30.969 31.823 -0.042 0.000 0.879 10 V HN 0.279 nan 8.190 nan 0.000 0.482 11 P HA -0.127 nan 4.420 nan 0.000 0.267 11 P C 0.737 178.008 177.300 -0.050 0.000 1.158 11 P CA 0.216 63.293 63.100 -0.039 0.000 0.756 11 P CB 0.217 31.897 31.700 -0.034 0.000 0.766 12 L N 4.623 125.805 121.223 -0.067 0.000 2.402 12 L HA -0.192 4.152 4.340 0.007 0.000 0.240 12 L C -1.358 175.465 176.870 -0.078 0.000 1.135 12 L CA 2.413 57.196 54.840 -0.096 0.000 0.830 12 L CB -2.667 39.335 42.059 -0.095 0.000 0.988 12 L HN 0.512 nan 8.230 nan 0.000 0.428 13 P HA 0.200 nan 4.420 nan 0.000 0.262 13 P C -1.004 176.284 177.300 -0.020 0.000 1.579 13 P CA -0.612 62.470 63.100 -0.031 0.000 1.111 13 P CB 0.894 32.581 31.700 -0.022 0.000 1.386 14 R N 2.473 122.957 120.500 -0.026 0.000 2.404 14 R HA 0.318 4.662 4.340 0.007 0.000 0.315 14 R C -0.666 175.600 176.300 -0.057 0.000 1.032 14 R CA 0.788 56.848 56.100 -0.068 0.000 0.992 14 R CB -0.467 29.791 30.300 -0.070 0.000 0.959 14 R HN 0.418 nan 8.270 nan 0.000 0.428 15 T N 3.887 118.378 114.554 -0.105 0.000 2.900 15 T HA 0.533 4.888 4.350 0.007 0.000 0.303 15 T C -1.280 173.352 174.700 -0.113 0.000 1.142 15 T CA -0.572 61.536 62.100 0.014 0.000 1.007 15 T CB 0.530 69.472 68.868 0.123 0.000 1.156 15 T HN 0.310 nan 8.240 nan 0.000 0.490 16 F N 3.252 123.288 119.950 0.143 0.000 2.350 16 F HA 0.357 4.888 4.527 0.006 0.000 0.365 16 F C 0.667 176.468 175.800 0.002 0.000 1.122 16 F CA -1.083 56.968 58.000 0.085 0.000 1.139 16 F CB 0.511 39.633 39.000 0.203 0.000 1.220 16 F HN 0.398 nan 8.300 nan 0.000 0.499 17 D N 2.823 123.221 120.400 -0.004 0.000 2.414 17 D HA 0.080 4.724 4.640 0.007 0.000 0.242 17 D C -0.774 175.338 176.300 -0.313 0.000 1.129 17 D CA 0.623 54.599 54.000 -0.040 0.000 0.885 17 D CB 0.526 41.303 40.800 -0.038 0.000 1.198 17 D HN 0.382 nan 8.370 nan 0.000 0.437 18 Y N 0.218 120.588 120.300 0.117 0.000 2.396 18 Y HA 0.264 4.818 4.550 0.007 0.000 0.332 18 Y C 0.101 176.045 175.900 0.073 0.000 1.034 18 Y CA -0.965 57.194 58.100 0.099 0.000 1.057 18 Y CB 1.667 40.189 38.460 0.103 0.000 1.220 18 Y HN 0.227 nan 8.280 nan 0.000 0.440 19 L N 4.254 125.585 121.223 0.181 0.000 2.380 19 L HA 0.360 4.704 4.340 0.007 0.000 0.273 19 L C -1.089 175.855 176.870 0.125 0.000 1.138 19 L CA -0.628 54.284 54.840 0.121 0.000 0.832 19 L CB 0.429 42.536 42.059 0.080 0.000 1.124 19 L HN 0.569 nan 8.230 nan 0.000 0.454 20 L N 7.228 128.506 121.223 0.093 0.000 2.289 20 L HA 0.543 4.887 4.340 0.007 0.000 0.285 20 L C -2.100 174.803 176.870 0.054 0.000 1.049 20 L CA -1.724 53.160 54.840 0.073 0.000 0.804 20 L CB 0.929 43.026 42.059 0.062 0.000 1.195 20 L HN 0.487 nan 8.230 nan 0.000 0.428 21 P HA 0.099 nan 4.420 nan 0.000 0.271 21 P C 0.459 177.776 177.300 0.028 0.000 1.218 21 P CA -0.254 62.867 63.100 0.036 0.000 0.780 21 P CB 0.552 32.271 31.700 0.032 0.000 0.901 22 E N 1.692 121.907 120.200 0.024 0.000 2.315 22 E HA -0.300 4.054 4.350 0.007 0.000 0.215 22 E C 1.502 178.112 176.600 0.016 0.000 1.069 22 E CA 2.214 58.625 56.400 0.019 0.000 0.859 22 E CB -0.542 29.168 29.700 0.016 0.000 0.743 22 E HN 0.689 nan 8.360 nan 0.000 0.469 23 G N -0.630 108.180 108.800 0.016 0.000 2.743 23 G HA2 0.097 4.061 3.960 0.007 0.000 0.206 23 G HA3 0.097 4.061 3.960 0.007 0.000 0.206 23 G C 0.543 175.450 174.900 0.012 0.000 1.115 23 G CA -0.262 44.846 45.100 0.012 0.000 0.782 23 G HN 0.151 nan 8.290 nan 0.000 0.524 24 M N 1.979 121.589 119.600 0.016 0.000 2.239 24 M HA 0.347 4.831 4.480 0.007 0.000 0.348 24 M C -0.317 175.994 176.300 0.017 0.000 1.239 24 M CA 0.618 55.927 55.300 0.015 0.000 1.114 24 M CB 0.918 33.530 32.600 0.020 0.000 1.641 24 M HN 0.098 nan 8.290 nan 0.000 0.453 25 T N 4.086 118.647 114.554 0.012 0.000 2.900 25 T HA 0.780 5.134 4.350 0.007 0.000 0.303 25 T C -1.362 173.341 174.700 0.006 0.000 1.142 25 T CA -0.653 61.453 62.100 0.011 0.000 1.007 25 T CB 1.221 70.093 68.868 0.006 0.000 1.156 25 T HN 0.653 nan 8.240 nan 0.000 0.490 26 V N 0.854 120.771 119.914 0.006 0.000 3.216 26 V HA 0.777 4.901 4.120 0.007 0.000 0.302 26 V C -1.258 174.828 176.094 -0.015 0.000 1.286 26 V CA -1.191 61.107 62.300 -0.004 0.000 1.048 26 V CB 2.000 33.825 31.823 0.004 0.000 1.081 26 V HN 0.977 nan 8.190 nan 0.000 0.442 27 K N 1.371 121.749 120.400 -0.038 0.000 2.259 27 K HA 0.837 5.161 4.320 0.007 0.000 0.252 27 K C 0.001 176.533 176.600 -0.114 0.000 0.936 27 K CA -0.275 55.973 56.287 -0.064 0.000 0.810 27 K CB 1.995 34.450 32.500 -0.074 0.000 1.143 27 K HN 1.441 nan 8.250 nan 0.000 0.427 28 A N 1.951 124.685 122.820 -0.144 0.000 2.545 28 A HA 0.383 4.708 4.320 0.007 0.000 0.253 28 A C 0.981 178.217 177.584 -0.580 0.000 1.074 28 A CA 1.108 52.990 52.037 -0.259 0.000 0.760 28 A CB -0.736 18.152 19.000 -0.187 0.000 1.005 28 A HN 1.075 nan 8.150 nan 0.000 0.506 29 G N 0.878 109.310 108.800 -0.614 0.000 2.168 29 G HA2 -0.143 3.821 3.960 0.007 0.000 0.197 29 G HA3 -0.143 3.821 3.960 0.007 0.000 0.197 29 G C 0.073 174.869 174.900 -0.174 0.000 0.997 29 G CA -0.098 44.625 45.100 -0.629 0.000 0.658 29 G HN 1.119 nan 8.290 nan 0.000 0.513 30 C N 0.407 119.635 119.300 -0.121 0.000 2.454 30 C HA 0.878 5.342 4.460 0.007 0.000 0.336 30 C C 0.825 175.808 174.990 -0.010 0.000 1.189 30 C CA -1.018 57.962 59.018 -0.064 0.000 1.877 30 C CB 1.264 28.966 27.740 -0.063 0.000 2.348 30 C HN 0.577 nan 8.230 nan 0.000 0.508 31 R N 0.680 121.177 120.500 -0.005 0.000 2.549 31 R HA 0.815 5.159 4.340 0.007 0.000 0.267 31 R C -0.143 176.164 176.300 0.012 0.000 1.045 31 R CA -0.333 55.787 56.100 0.032 0.000 1.115 31 R CB 0.888 31.212 30.300 0.041 0.000 1.121 31 R HN 0.735 nan 8.270 nan 0.000 0.543 32 V N -2.581 117.340 119.914 0.012 0.000 3.156 32 V HA 0.626 4.750 4.120 0.007 0.000 0.306 32 V C -1.137 174.923 176.094 -0.057 0.000 1.468 32 V CA -1.228 61.057 62.300 -0.026 0.000 1.047 32 V CB 2.184 33.985 31.823 -0.036 0.000 1.078 32 V HN 0.658 nan 8.190 nan 0.000 0.468 33 R N -0.227 120.221 120.500 -0.087 0.000 2.686 33 R HA 0.922 5.266 4.340 0.007 0.000 0.286 33 R C -1.144 175.052 176.300 -0.174 0.000 0.969 33 R CA -0.301 55.731 56.100 -0.113 0.000 0.898 33 R CB 2.194 32.452 30.300 -0.071 0.000 1.183 33 R HN 1.215 nan 8.270 nan 0.000 0.456 34 V N -0.214 119.566 119.914 -0.222 0.000 3.202 34 V HA 0.715 4.840 4.120 0.007 0.000 0.306 34 V C -2.899 173.158 176.094 -0.062 0.000 1.283 34 V CA -2.489 59.643 62.300 -0.280 0.000 1.065 34 V CB 2.171 33.396 31.823 -0.997 0.000 1.079 34 V HN 0.567 nan 8.190 nan 0.000 0.448 35 P HA 0.600 nan 4.420 nan 0.000 0.280 35 P C -1.512 175.980 177.300 0.320 0.000 1.272 35 P CA -0.189 63.013 63.100 0.170 0.000 0.819 35 P CB 0.493 32.290 31.700 0.162 0.000 1.122 36 F N 0.700 120.679 119.950 0.049 0.000 3.228 36 F HA 0.462 4.994 4.527 0.008 0.000 0.390 36 F C 0.137 175.948 175.800 0.019 0.000 1.235 36 F CA -0.043 57.975 58.000 0.030 0.000 1.236 36 F CB 0.184 39.164 39.000 -0.033 0.000 1.855 36 F HN 0.557 nan 8.300 nan 0.000 0.647 37 G N 5.129 113.767 108.800 -0.270 0.000 2.545 37 G HA2 -0.251 3.714 3.960 0.007 0.000 0.279 37 G HA3 -0.251 3.714 3.960 0.007 0.000 0.279 37 G C 0.270 175.125 174.900 -0.074 0.000 1.131 37 G CA 0.038 45.003 45.100 -0.225 0.000 1.100 37 G HN 1.191 nan 8.290 nan 0.000 0.525 38 K N -1.322 119.057 120.400 -0.035 0.000 3.985 38 K HA -0.254 4.070 4.320 0.007 0.000 0.274 38 K C 0.533 177.136 176.600 0.005 0.000 0.799 38 K CA 2.259 58.544 56.287 -0.004 0.000 0.661 38 K CB -0.607 31.887 32.500 -0.010 0.000 1.778 38 K HN 1.188 nan 8.250 nan 0.000 0.429 39 Q N -0.588 119.225 119.800 0.022 0.000 1.539 39 Q HA 0.084 4.428 4.340 0.007 0.000 0.144 39 Q C -0.926 175.099 176.000 0.042 0.000 0.491 39 Q CA 0.213 56.033 55.803 0.028 0.000 0.823 39 Q CB 0.392 29.144 28.738 0.023 0.000 0.867 39 Q HN 0.450 nan 8.270 nan 0.000 0.182 40 Q N 0.819 120.659 119.800 0.066 0.000 2.199 40 Q HA 0.434 4.779 4.340 0.007 0.000 0.232 40 Q C -0.621 175.426 176.000 0.078 0.000 0.969 40 Q CA -0.118 55.725 55.803 0.066 0.000 0.925 40 Q CB 1.349 30.130 28.738 0.071 0.000 1.198 40 Q HN 0.444 nan 8.270 nan 0.000 0.494 41 E N 0.340 120.559 120.200 0.032 0.000 2.469 41 E HA 0.673 5.027 4.350 0.007 0.000 0.246 41 E C -0.416 176.151 176.600 -0.055 0.000 0.969 41 E CA -0.707 55.695 56.400 0.003 0.000 0.881 41 E CB 2.294 31.985 29.700 -0.015 0.000 1.320 41 E HN 0.334 nan 8.360 nan 0.000 0.421 42 R N -0.424 120.015 120.500 -0.102 0.000 2.975 42 R HA 0.408 4.752 4.340 0.007 0.000 0.273 42 R C -1.832 174.368 176.300 -0.166 0.000 0.971 42 R CA -0.496 55.500 56.100 -0.173 0.000 0.836 42 R CB 0.765 30.893 30.300 -0.286 0.000 1.460 42 R HN 0.472 nan 8.270 nan 0.000 0.459 43 I N 0.492 120.943 120.570 -0.198 0.000 2.608 43 I HA 0.615 4.789 4.170 0.007 0.000 0.295 43 I C -0.018 176.035 176.117 -0.108 0.000 1.049 43 I CA -0.646 60.580 61.300 -0.123 0.000 1.063 43 I CB 2.337 40.301 38.000 -0.059 0.000 1.248 43 I HN 0.772 nan 8.210 nan 0.000 0.424 44 G N 5.549 114.365 108.800 0.026 0.000 2.680 44 G HA2 0.785 4.750 3.960 0.007 0.000 0.290 44 G HA3 0.785 4.750 3.960 0.007 0.000 0.290 44 G C -1.421 173.661 174.900 0.304 0.000 1.355 44 G CA -0.523 44.697 45.100 0.199 0.000 0.903 44 G HN 0.423 nan 8.290 nan 0.000 0.474 45 I N 0.553 121.344 120.570 0.368 0.000 2.433 45 I HA 0.266 4.440 4.170 0.007 0.000 0.292 45 I C -0.072 176.176 176.117 0.219 0.000 1.001 45 I CA -1.037 60.398 61.300 0.225 0.000 1.119 45 I CB 2.307 40.387 38.000 0.134 0.000 1.289 45 I HN 0.085 nan 8.210 nan 0.000 0.438 46 V N 7.093 127.095 119.914 0.147 0.000 2.485 46 V HA -0.011 4.113 4.120 0.007 0.000 0.287 46 V C 1.004 177.225 176.094 0.213 0.000 1.022 46 V CA 0.091 62.476 62.300 0.142 0.000 1.067 46 V CB 1.088 32.944 31.823 0.055 0.000 0.967 46 V HN 0.630 nan 8.190 nan 0.000 0.479 47 V N 3.534 123.623 119.914 0.291 0.000 2.825 47 V HA 0.109 4.233 4.120 0.007 0.000 0.246 47 V C 0.794 177.107 176.094 0.365 0.000 1.068 47 V CA 1.391 63.961 62.300 0.450 0.000 1.088 47 V CB 0.241 32.254 31.823 0.316 0.000 0.733 47 V HN 1.053 nan 8.190 nan 0.000 0.468 48 S N -2.005 113.822 115.700 0.213 0.000 2.643 48 S HA 0.580 5.054 4.470 0.007 0.000 0.266 48 S C -1.394 173.272 174.600 0.111 0.000 1.130 48 S CA -0.713 57.578 58.200 0.152 0.000 0.817 48 S CB 2.155 65.451 63.200 0.159 0.000 1.107 48 S HN -0.088 nan 8.310 nan 0.000 0.471 49 V N 2.128 122.092 119.914 0.084 0.000 2.447 49 V HA 0.767 4.891 4.120 0.007 0.000 0.292 49 V C 0.457 176.587 176.094 0.060 0.000 1.021 49 V CA 0.104 62.446 62.300 0.071 0.000 0.850 49 V CB 0.843 32.698 31.823 0.053 0.000 1.005 49 V HN 1.222 nan 8.190 nan 0.000 0.426 50 S N 2.332 118.068 115.700 0.059 0.000 2.589 50 S HA 0.451 4.925 4.470 0.007 0.000 0.272 50 S C 0.415 175.039 174.600 0.040 0.000 1.096 50 S CA 0.132 58.360 58.200 0.047 0.000 0.985 50 S CB 1.961 65.187 63.200 0.043 0.000 1.278 50 S HN 0.687 nan 8.310 nan 0.000 0.528 51 D N -0.333 120.086 120.400 0.032 0.000 2.500 51 D HA 0.433 5.077 4.640 0.007 0.000 0.218 51 D C -0.079 176.235 176.300 0.024 0.000 1.140 51 D CA 0.270 54.287 54.000 0.028 0.000 0.830 51 D CB 1.265 42.079 40.800 0.023 0.000 1.055 51 D HN 0.734 nan 8.370 nan 0.000 0.512 52 A N 0.217 123.051 122.820 0.023 0.000 2.612 52 A HA 0.584 4.908 4.320 0.007 0.000 0.293 52 A C -0.847 176.746 177.584 0.015 0.000 1.075 52 A CA -0.400 51.647 52.037 0.017 0.000 0.680 52 A CB 1.617 20.624 19.000 0.013 0.000 1.279 52 A HN 0.084 nan 8.150 nan 0.000 0.411 53 S N -0.325 115.380 115.700 0.008 0.000 2.667 53 S HA 0.606 5.080 4.470 0.007 0.000 0.292 53 S C 0.021 174.615 174.600 -0.009 0.000 1.126 53 S CA -0.296 57.904 58.200 0.000 0.000 0.881 53 S CB 1.699 64.897 63.200 -0.003 0.000 1.132 53 S HN 0.643 nan 8.310 nan 0.000 0.492 54 E N 0.055 120.244 120.200 -0.018 0.000 2.461 54 E HA 0.336 4.690 4.350 0.007 0.000 0.196 54 E C -0.663 175.923 176.600 -0.024 0.000 1.129 54 E CA 0.307 56.694 56.400 -0.022 0.000 0.902 54 E CB -0.589 29.092 29.700 -0.030 0.000 0.963 54 E HN 0.542 nan 8.360 nan 0.000 0.503 55 L N 0.076 121.286 121.223 -0.021 0.000 2.445 55 L HA 0.430 4.774 4.340 0.007 0.000 0.262 55 L C -2.293 174.569 176.870 -0.013 0.000 0.974 55 L CA -2.732 52.096 54.840 -0.021 0.000 0.822 55 L CB 2.134 44.175 42.059 -0.031 0.000 1.339 55 L HN -0.170 nan 8.230 nan 0.000 0.409 56 P HA -0.110 nan 4.420 nan 0.000 0.262 56 P C 0.864 178.164 177.300 -0.000 0.000 1.151 56 P CA 0.336 63.433 63.100 -0.004 0.000 0.757 56 P CB 0.303 32.001 31.700 -0.004 0.000 0.754 57 L N 1.708 122.934 121.223 0.004 0.000 2.661 57 L HA -0.159 4.185 4.340 0.007 0.000 0.236 57 L C 1.124 178.002 176.870 0.013 0.000 1.176 57 L CA 1.787 56.633 54.840 0.009 0.000 0.836 57 L CB -1.343 40.722 42.059 0.011 0.000 0.960 57 L HN 0.520 nan 8.230 nan 0.000 0.455 58 N N -1.488 117.218 118.700 0.011 0.000 2.028 58 N HA -0.081 4.663 4.740 0.007 0.000 0.230 58 N C 1.381 176.898 175.510 0.012 0.000 1.354 58 N CA -0.047 53.011 53.050 0.015 0.000 0.855 58 N CB -0.182 38.313 38.487 0.014 0.000 1.111 58 N HN 0.326 nan 8.380 nan 0.000 0.480 59 E N 1.404 121.607 120.200 0.005 0.000 2.505 59 E HA 0.081 4.436 4.350 0.007 0.000 0.197 59 E C -0.360 176.237 176.600 -0.003 0.000 1.111 59 E CA -0.018 56.382 56.400 0.001 0.000 0.887 59 E CB 0.124 29.821 29.700 -0.005 0.000 0.913 59 E HN 0.406 nan 8.360 nan 0.000 0.517 60 L N 1.878 123.102 121.223 0.001 0.000 2.307 60 L HA 0.275 4.619 4.340 0.007 0.000 0.282 60 L C 0.386 177.271 176.870 0.025 0.000 1.051 60 L CA -0.861 53.974 54.840 -0.008 0.000 0.804 60 L CB 1.297 43.352 42.059 -0.007 0.000 1.197 60 L HN -0.091 nan 8.230 nan 0.000 0.431 61 K N 2.551 122.965 120.400 0.024 0.000 2.451 61 K HA 0.270 4.594 4.320 0.007 0.000 0.280 61 K C -0.095 176.634 176.600 0.216 0.000 1.020 61 K CA -0.114 56.245 56.287 0.120 0.000 1.008 61 K CB 1.203 33.811 32.500 0.181 0.000 0.917 61 K HN 0.665 nan 8.250 nan 0.000 0.478 62 A N 2.988 125.914 122.820 0.176 0.000 2.327 62 A HA 0.254 4.578 4.320 0.007 0.000 0.283 62 A C 0.066 177.747 177.584 0.162 0.000 1.127 62 A CA -0.696 51.438 52.037 0.162 0.000 0.810 62 A CB 0.574 19.631 19.000 0.095 0.000 1.066 62 A HN 0.457 nan 8.150 nan 0.000 0.492 63 V N 3.494 123.487 119.914 0.132 0.000 2.540 63 V HA -0.030 4.094 4.120 0.007 0.000 0.297 63 V C 1.477 177.581 176.094 0.017 0.000 1.024 63 V CA 0.391 62.716 62.300 0.041 0.000 1.105 63 V CB 0.744 32.586 31.823 0.031 0.000 0.938 63 V HN 0.715 nan 8.190 nan 0.000 0.482 64 V N 3.332 123.236 119.914 -0.017 0.000 2.407 64 V HA 0.057 4.182 4.120 0.007 0.000 0.245 64 V C 0.790 176.875 176.094 -0.013 0.000 1.041 64 V CA 1.470 63.764 62.300 -0.010 0.000 1.040 64 V CB -0.290 31.521 31.823 -0.020 0.000 0.671 64 V HN 1.010 nan 8.190 nan 0.000 0.455 65 E N -0.663 119.522 120.200 -0.026 0.000 2.451 65 E HA 0.256 4.610 4.350 0.007 0.000 0.295 65 E C -1.740 174.846 176.600 -0.024 0.000 0.966 65 E CA -0.421 55.967 56.400 -0.020 0.000 0.808 65 E CB 2.499 32.187 29.700 -0.019 0.000 1.242 65 E HN -0.048 nan 8.360 nan 0.000 0.412 66 V N 7.305 127.209 119.914 -0.016 0.000 2.356 66 V HA 0.222 4.346 4.120 0.007 0.000 0.258 66 V C 0.679 176.763 176.094 -0.017 0.000 1.065 66 V CA 0.019 62.309 62.300 -0.015 0.000 0.935 66 V CB 0.245 32.062 31.823 -0.010 0.000 1.061 66 V HN 0.831 nan 8.190 nan 0.000 0.484 67 L N 5.052 126.264 121.223 -0.018 0.000 2.478 67 L HA 0.277 4.621 4.340 0.007 0.000 0.223 67 L C 0.211 177.067 176.870 -0.024 0.000 1.140 67 L CA 0.605 55.433 54.840 -0.019 0.000 0.842 67 L CB -0.144 41.906 42.059 -0.015 0.000 0.953 67 L HN 0.640 nan 8.230 nan 0.000 0.452 68 D N -1.676 118.708 120.400 -0.028 0.000 2.890 68 D HA 0.151 4.796 4.640 0.007 0.000 0.233 68 D C 0.051 176.329 176.300 -0.037 0.000 1.306 68 D CA -0.141 53.836 54.000 -0.038 0.000 0.929 68 D CB 2.116 42.884 40.800 -0.053 0.000 1.512 68 D HN -0.252 nan 8.370 nan 0.000 0.568 69 S N 0.810 116.489 115.700 -0.035 0.000 2.527 69 S HA -0.044 4.430 4.470 0.007 0.000 0.222 69 S C 0.678 175.253 174.600 -0.040 0.000 0.985 69 S CA 0.339 58.519 58.200 -0.032 0.000 0.921 69 S CB 0.142 63.327 63.200 -0.026 0.000 0.772 69 S HN 0.529 nan 8.310 nan 0.000 0.529 70 E N 2.051 122.223 120.200 -0.047 0.000 2.183 70 E HA 0.354 4.708 4.350 0.007 0.000 0.271 70 E C -3.177 173.380 176.600 -0.073 0.000 0.919 70 E CA -2.779 53.589 56.400 -0.054 0.000 0.781 70 E CB 1.297 30.968 29.700 -0.048 0.000 1.140 70 E HN -0.044 nan 8.360 nan 0.000 0.402 71 P HA -0.029 nan 4.420 nan 0.000 0.281 71 P C 0.822 178.064 177.300 -0.096 0.000 1.286 71 P CA -0.315 62.723 63.100 -0.103 0.000 0.772 71 P CB 1.502 33.117 31.700 -0.141 0.000 0.862 72 V N 4.336 124.138 119.914 -0.186 0.000 3.244 72 V HA -0.118 4.007 4.120 0.007 0.000 0.273 72 V C -0.020 175.777 176.094 -0.496 0.000 1.180 72 V CA 1.466 63.550 62.300 -0.361 0.000 1.182 72 V CB -1.401 30.114 31.823 -0.514 0.000 0.796 72 V HN 0.339 nan 8.190 nan 0.000 0.543 73 F N -1.085 118.875 119.950 0.017 0.000 2.563 73 F HA 0.442 4.971 4.527 0.003 0.000 0.316 73 F C 0.777 176.629 175.800 0.086 0.000 1.076 73 F CA -0.823 57.230 58.000 0.088 0.000 0.921 73 F CB 1.476 40.611 39.000 0.226 0.000 1.209 73 F HN -0.349 nan 8.300 nan 0.000 0.462 74 T N -0.016 114.729 114.554 0.319 0.000 2.795 74 T HA -0.078 4.276 4.350 0.007 0.000 0.314 74 T C 1.051 175.915 174.700 0.273 0.000 1.069 74 T CA 0.354 62.591 62.100 0.229 0.000 1.071 74 T CB 0.311 69.288 68.868 0.182 0.000 0.988 74 T HN 0.696 nan 8.240 nan 0.000 0.543 75 H N 0.863 120.011 119.070 0.131 0.000 2.423 75 H HA -0.043 4.515 4.556 0.004 0.000 0.297 75 H C 2.223 177.652 175.328 0.167 0.000 1.075 75 H CA 2.207 58.334 56.048 0.131 0.000 1.342 75 H CB -0.031 29.774 29.762 0.072 0.000 1.395 75 H HN 0.502 nan 8.280 nan 0.000 0.530 76 S N -1.210 114.535 115.700 0.075 0.000 2.356 76 S HA -0.069 4.405 4.470 0.007 0.000 0.219 76 S C 2.301 176.911 174.600 0.017 0.000 1.036 76 S CA 0.733 58.930 58.200 -0.006 0.000 0.965 76 S CB -0.808 62.411 63.200 0.032 0.000 0.864 76 S HN 0.184 nan 8.310 nan 0.000 0.471 77 V N 1.503 121.465 119.914 0.080 0.000 2.370 77 V HA -0.195 3.930 4.120 0.007 0.000 0.252 77 V C 2.199 178.312 176.094 0.031 0.000 1.068 77 V CA 2.206 64.552 62.300 0.077 0.000 1.061 77 V CB -0.916 31.000 31.823 0.156 0.000 0.656 77 V HN 0.775 nan 8.190 nan 0.000 0.455 78 W N 0.651 121.895 121.300 -0.094 0.000 2.425 78 W HA -0.121 4.541 4.660 0.003 0.000 0.277 78 W C 2.419 178.847 176.519 -0.152 0.000 1.231 78 W CA 1.512 58.745 57.345 -0.186 0.000 1.248 78 W CB -0.181 29.216 29.460 -0.104 0.000 1.117 78 W HN 0.179 nan 8.180 nan 0.000 0.568 79 R N 0.634 121.074 120.500 -0.100 0.000 2.200 79 R HA -0.106 4.238 4.340 0.007 0.000 0.208 79 R C 2.372 178.585 176.300 -0.145 0.000 1.033 79 R CA 0.569 56.572 56.100 -0.161 0.000 1.000 79 R CB -0.475 29.753 30.300 -0.120 0.000 0.906 79 R HN 0.199 nan 8.270 nan 0.000 0.462 80 L N 0.906 122.064 121.223 -0.108 0.000 2.049 80 L HA -0.089 4.255 4.340 0.007 0.000 0.203 80 L C 1.878 178.782 176.870 0.057 0.000 1.074 80 L CA 1.498 56.331 54.840 -0.012 0.000 0.749 80 L CB -0.655 41.400 42.059 -0.006 0.000 0.907 80 L HN 0.268 nan 8.230 nan 0.000 0.439 81 L N -0.119 121.028 121.223 -0.128 0.000 2.042 81 L HA -0.274 4.070 4.340 0.007 0.000 0.210 81 L C 2.705 179.429 176.870 -0.244 0.000 1.076 81 L CA 1.072 55.797 54.840 -0.192 0.000 0.749 81 L CB -0.526 41.290 42.059 -0.404 0.000 0.893 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 L N -1.568 119.401 121.223 -0.424 0.000 2.265 82 L HA -0.233 4.111 4.340 0.007 0.000 0.215 82 L C 2.314 179.104 176.870 -0.133 0.000 1.117 82 L CA 1.345 55.955 54.840 -0.384 0.000 0.782 82 L CB -0.402 41.347 42.059 -0.517 0.000 0.914 82 L HN 0.522 nan 8.230 nan 0.000 0.441 83 W N 0.353 121.524 121.300 -0.215 0.000 2.526 83 W HA 0.010 4.675 4.660 0.009 0.000 0.294 83 W C 2.496 178.971 176.519 -0.074 0.000 1.181 83 W CA 1.029 58.285 57.345 -0.148 0.000 1.373 83 W CB -0.235 29.125 29.460 -0.167 0.000 1.112 83 W HN 0.008 nan 8.180 nan 0.000 0.545 84 A N 1.546 124.313 122.820 -0.090 0.000 1.892 84 A HA -0.183 4.141 4.320 0.007 0.000 0.218 84 A C 2.161 179.657 177.584 -0.145 0.000 1.188 84 A CA 3.083 55.000 52.037 -0.199 0.000 0.631 84 A CB -1.667 17.450 19.000 0.195 0.000 0.822 84 A HN 0.557 nan 8.150 nan 0.000 0.447 85 A N -0.361 122.405 122.820 -0.091 0.000 1.948 85 A HA -0.251 4.073 4.320 0.007 0.000 0.220 85 A C 1.835 179.315 177.584 -0.173 0.000 1.177 85 A CA 2.456 54.453 52.037 -0.067 0.000 0.636 85 A CB -0.714 18.234 19.000 -0.087 0.000 0.815 85 A HN 0.671 nan 8.150 nan 0.000 0.449 86 D N -2.632 117.606 120.400 -0.269 0.000 2.110 86 D HA -0.145 4.499 4.640 0.007 0.000 0.202 86 D C 1.819 177.838 176.300 -0.469 0.000 0.975 86 D CA 1.079 54.875 54.000 -0.339 0.000 0.839 86 D CB -0.302 40.348 40.800 -0.251 0.000 0.996 86 D HN 0.385 nan 8.370 nan 0.000 0.464 87 Y N -0.181 119.649 120.300 -0.785 0.000 2.165 87 Y HA -0.159 4.396 4.550 0.008 0.000 0.286 87 Y C 0.843 176.351 175.900 -0.653 0.000 1.155 87 Y CA 1.616 59.177 58.100 -0.899 0.000 1.164 87 Y CB -0.242 37.211 38.460 -1.679 0.000 0.978 87 Y HN 0.141 nan 8.280 nan 0.000 0.513 88 Y N -0.489 119.582 120.300 -0.381 0.000 2.683 88 Y HA 0.196 4.749 4.550 0.005 0.000 0.297 88 Y C -0.184 175.410 175.900 -0.511 0.000 1.147 88 Y CA -0.453 57.395 58.100 -0.421 0.000 1.274 88 Y CB -0.899 37.314 38.460 -0.413 0.000 1.143 88 Y HN 0.101 nan 8.280 nan 0.000 0.527 89 H N 0.174 119.009 119.070 -0.392 0.000 2.262 89 H HA -0.225 4.335 4.556 0.007 0.000 0.319 89 H C -0.461 174.701 175.328 -0.277 0.000 0.947 89 H CA 0.400 56.280 56.048 -0.280 0.000 1.060 89 H CB -1.589 28.047 29.762 -0.209 0.000 1.605 89 H HN 0.421 nan 8.280 nan 0.000 0.346 90 H N 0.096 119.203 119.070 0.062 0.000 2.573 90 H HA 0.353 4.912 4.556 0.006 0.000 0.351 90 H C -2.021 173.331 175.328 0.038 0.000 1.163 90 H CA -2.586 53.496 56.048 0.057 0.000 1.205 90 H CB 1.374 31.167 29.762 0.051 0.000 1.605 90 H HN 0.173 nan 8.280 nan 0.000 0.525 91 P HA -0.000 nan 4.420 nan 0.000 0.276 91 P C 1.417 178.794 177.300 0.128 0.000 1.243 91 P CA -0.201 62.982 63.100 0.138 0.000 0.768 91 P CB 0.951 32.740 31.700 0.148 0.000 0.856 92 I N 3.965 124.583 120.570 0.079 0.000 2.113 92 I HA -0.235 3.939 4.170 0.007 0.000 0.242 92 I C 1.966 178.132 176.117 0.082 0.000 1.064 92 I CA 2.381 63.702 61.300 0.034 0.000 1.320 92 I CB -1.260 36.738 38.000 -0.002 0.000 1.028 92 I HN 0.501 nan 8.210 nan 0.000 0.406 93 G N 0.090 108.990 108.800 0.166 0.000 2.485 93 G HA2 -0.330 3.634 3.960 0.007 0.000 0.221 93 G HA3 -0.330 3.634 3.960 0.007 0.000 0.221 93 G C 1.424 176.489 174.900 0.275 0.000 1.115 93 G CA 1.038 46.305 45.100 0.278 0.000 0.751 93 G HN 0.513 nan 8.290 nan 0.000 0.567 94 D N -0.018 120.495 120.400 0.189 0.000 2.183 94 D HA -0.041 4.603 4.640 0.007 0.000 0.205 94 D C 2.592 179.022 176.300 0.217 0.000 0.962 94 D CA 0.541 54.660 54.000 0.198 0.000 0.849 94 D CB -0.065 40.859 40.800 0.207 0.000 0.978 94 D HN 0.189 nan 8.370 nan 0.000 0.488 95 V N 1.082 121.075 119.914 0.132 0.000 2.283 95 V HA -0.164 3.960 4.120 0.007 0.000 0.243 95 V C 2.849 178.961 176.094 0.031 0.000 1.039 95 V CA 0.978 63.326 62.300 0.080 0.000 1.016 95 V CB -0.493 31.343 31.823 0.022 0.000 0.650 95 V HN 0.222 nan 8.190 nan 0.000 0.449 96 L N -0.870 120.315 121.223 -0.063 0.000 1.944 96 L HA -0.234 4.110 4.340 0.007 0.000 0.218 96 L C 2.455 179.264 176.870 -0.102 0.000 1.075 96 L CA 2.136 56.880 54.840 -0.160 0.000 0.767 96 L CB -0.863 41.023 42.059 -0.288 0.000 0.890 96 L HN 0.250 nan 8.230 nan 0.000 0.434 97 F N -1.150 118.838 119.950 0.064 0.000 2.307 97 F HA -0.201 4.332 4.527 0.010 0.000 0.301 97 F C 2.564 178.329 175.800 -0.058 0.000 1.076 97 F CA 0.946 58.935 58.000 -0.019 0.000 1.383 97 F CB -0.406 38.510 39.000 -0.141 0.000 1.055 97 F HN 0.211 nan 8.300 nan 0.000 0.526 98 H N -1.210 117.971 119.070 0.184 0.000 2.525 98 H HA 0.256 4.816 4.556 0.006 0.000 0.275 98 H C 2.205 177.589 175.328 0.093 0.000 0.984 98 H CA 0.908 57.025 56.048 0.114 0.000 1.264 98 H CB -0.190 29.608 29.762 0.060 0.000 1.432 98 H HN 0.264 nan 8.280 nan 0.000 0.549 99 A N 0.945 123.888 122.820 0.205 0.000 1.930 99 A HA -0.049 4.275 4.320 0.007 0.000 0.215 99 A C 2.347 180.060 177.584 0.215 0.000 1.176 99 A CA 0.393 52.536 52.037 0.177 0.000 0.632 99 A CB -0.494 18.587 19.000 0.135 0.000 0.819 99 A HN 0.178 nan 8.150 nan 0.000 0.445 100 L N 0.539 121.908 121.223 0.243 0.000 1.963 100 L HA -0.134 4.210 4.340 0.007 0.000 0.220 100 L C -0.705 176.221 176.870 0.093 0.000 1.076 100 L CA 2.737 57.672 54.840 0.157 0.000 0.772 100 L CB -1.403 40.699 42.059 0.071 0.000 0.892 100 L HN 0.174 nan 8.230 nan 0.000 0.435 101 P HA -0.120 nan 4.420 nan 0.000 0.220 101 P C 1.831 179.174 177.300 0.071 0.000 1.148 101 P CA 1.124 64.269 63.100 0.074 0.000 0.803 101 P CB 0.075 31.827 31.700 0.087 0.000 0.782 102 I N -1.559 119.064 120.570 0.089 0.000 2.500 102 I HA -0.107 4.067 4.170 0.007 0.000 0.252 102 I C 2.040 178.200 176.117 0.072 0.000 1.142 102 I CA 1.141 62.485 61.300 0.074 0.000 1.451 102 I CB -0.890 37.156 38.000 0.077 0.000 1.093 102 I HN -0.130 nan 8.210 nan 0.000 0.430 103 L N -0.481 120.798 121.223 0.092 0.000 2.376 103 L HA -0.025 4.319 4.340 0.007 0.000 0.219 103 L C 0.572 177.475 176.870 0.054 0.000 1.133 103 L CA 0.571 55.466 54.840 0.091 0.000 0.816 103 L CB -0.202 41.944 42.059 0.146 0.000 0.933 103 L HN 0.109 nan 8.230 nan 0.000 0.449 104 L N 0.000 121.246 121.223 0.039 0.000 2.949 104 L HA 0.000 4.344 4.340 0.007 0.000 0.249 104 L CA 0.000 54.851 54.840 0.019 0.000 0.813 104 L CB 0.000 42.059 42.059 0.000 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502