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 2d7e_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 63.080 63.100 -0.034 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 3 V N -1.376 118.475 119.914 -0.106 0.000 2.680 3 V HA 0.999 5.122 4.120 0.005 0.000 0.309 3 V C -0.027 175.853 176.094 -0.356 0.000 1.052 3 V CA -0.843 61.348 62.300 -0.181 0.000 0.908 3 V CB 2.067 33.797 31.823 -0.156 0.000 1.001 3 V HN 0.544 nan 8.190 nan 0.000 0.431 4 A N 3.429 126.071 122.820 -0.296 0.000 2.274 4 A HA 0.668 4.991 4.320 0.005 0.000 0.309 4 A C -0.173 177.202 177.584 -0.348 0.000 1.226 4 A CA -0.549 51.306 52.037 -0.303 0.000 0.853 4 A CB 0.058 18.979 19.000 -0.131 0.000 1.146 4 A HN 0.986 nan 8.150 nan 0.000 0.518 5 H N 2.670 121.744 119.070 0.007 0.000 2.820 5 H HA 0.322 4.881 4.556 0.005 0.000 0.278 5 H C -0.541 174.793 175.328 0.010 0.000 1.142 5 H CA -0.146 55.909 56.048 0.012 0.000 1.346 5 H CB 0.421 30.192 29.762 0.016 0.000 1.438 5 H HN 0.305 nan 8.280 nan 0.000 0.473 6 V N 2.412 122.371 119.914 0.074 0.000 2.472 6 V HA 0.455 4.578 4.120 0.005 0.000 0.290 6 V C 0.633 176.754 176.094 0.045 0.000 1.037 6 V CA -0.965 61.361 62.300 0.043 0.000 0.908 6 V CB 1.499 33.330 31.823 0.013 0.000 0.985 6 V HN 0.842 nan 8.190 nan 0.000 0.454 7 A N 6.007 128.848 122.820 0.035 0.000 2.290 7 A HA 0.819 5.142 4.320 0.005 0.000 0.310 7 A C -0.654 176.937 177.584 0.012 0.000 1.202 7 A CA -0.390 51.663 52.037 0.027 0.000 0.837 7 A CB 0.316 19.331 19.000 0.026 0.000 1.139 7 A HN 0.800 nan 8.150 nan 0.000 0.509 8 L N 3.609 124.834 121.223 0.005 0.000 2.342 8 L HA 0.499 4.842 4.340 0.005 0.000 0.271 8 L C -1.428 175.437 176.870 -0.008 0.000 1.008 8 L CA -1.733 53.104 54.840 -0.005 0.000 0.818 8 L CB 2.346 44.397 42.059 -0.014 0.000 1.296 8 L HN 0.619 nan 8.230 nan 0.000 0.427 9 P HA 0.009 nan 4.420 nan 0.000 0.249 9 P C 0.153 177.444 177.300 -0.016 0.000 1.593 9 P CA -0.038 63.056 63.100 -0.009 0.000 0.896 9 P CB 0.044 31.739 31.700 -0.008 0.000 1.581 10 V N 2.039 121.939 119.914 -0.024 0.000 2.814 10 V HA -0.087 4.036 4.120 0.005 0.000 0.298 10 V C -1.898 174.173 176.094 -0.039 0.000 1.195 10 V CA -0.622 61.655 62.300 -0.037 0.000 1.323 10 V CB -0.903 30.887 31.823 -0.055 0.000 0.842 10 V HN 0.203 nan 8.190 nan 0.000 0.494 11 P HA -0.030 nan 4.420 nan 0.000 0.263 11 P C 0.661 177.928 177.300 -0.055 0.000 1.168 11 P CA 0.309 63.383 63.100 -0.043 0.000 0.759 11 P CB 0.307 31.985 31.700 -0.037 0.000 0.782 12 L N 5.282 126.463 121.223 -0.070 0.000 2.542 12 L HA -0.201 4.142 4.340 0.005 0.000 0.239 12 L C -1.524 175.292 176.870 -0.090 0.000 1.492 12 L CA 2.369 57.148 54.840 -0.101 0.000 0.776 12 L CB -2.880 39.118 42.059 -0.102 0.000 1.200 12 L HN 0.485 nan 8.230 nan 0.000 0.399 13 P HA 0.192 nan 4.420 nan 0.000 0.266 13 P C -0.922 176.355 177.300 -0.038 0.000 1.567 13 P CA -0.540 62.529 63.100 -0.051 0.000 1.077 13 P CB 0.823 32.495 31.700 -0.046 0.000 1.396 14 R N 2.660 123.133 120.500 -0.046 0.000 2.404 14 R HA 0.283 4.626 4.340 0.005 0.000 0.315 14 R C -0.518 175.735 176.300 -0.079 0.000 1.032 14 R CA 0.757 56.805 56.100 -0.087 0.000 0.992 14 R CB -0.453 29.789 30.300 -0.097 0.000 0.959 14 R HN 0.445 nan 8.270 nan 0.000 0.428 15 T N 3.335 117.821 114.554 -0.114 0.000 2.887 15 T HA 0.607 4.959 4.350 0.005 0.000 0.292 15 T C -1.292 173.336 174.700 -0.120 0.000 1.087 15 T CA -0.564 61.534 62.100 -0.003 0.000 1.009 15 T CB 0.632 69.561 68.868 0.101 0.000 1.203 15 T HN 0.317 nan 8.240 nan 0.000 0.518 16 F N 2.321 122.348 119.950 0.128 0.000 2.411 16 F HA 0.431 4.960 4.527 0.004 0.000 0.352 16 F C 0.433 176.243 175.800 0.016 0.000 1.123 16 F CA -0.954 57.092 58.000 0.077 0.000 1.044 16 F CB 1.140 40.252 39.000 0.187 0.000 1.135 16 F HN 0.406 nan 8.300 nan 0.000 0.461 17 D N 2.658 123.061 120.400 0.005 0.000 2.302 17 D HA 0.259 4.901 4.640 0.005 0.000 0.248 17 D C -0.890 175.207 176.300 -0.338 0.000 1.094 17 D CA 0.380 54.352 54.000 -0.046 0.000 0.897 17 D CB 0.777 41.555 40.800 -0.037 0.000 1.200 17 D HN 0.363 nan 8.370 nan 0.000 0.429 18 Y N -0.058 120.313 120.300 0.118 0.000 2.534 18 Y HA 0.325 4.878 4.550 0.005 0.000 0.345 18 Y C -0.226 175.717 175.900 0.073 0.000 1.031 18 Y CA -1.034 57.124 58.100 0.098 0.000 1.022 18 Y CB 1.776 40.295 38.460 0.098 0.000 1.292 18 Y HN 0.187 nan 8.280 nan 0.000 0.459 19 L N 3.560 124.904 121.223 0.203 0.000 2.312 19 L HA 0.500 4.843 4.340 0.005 0.000 0.281 19 L C -1.336 175.610 176.870 0.125 0.000 1.070 19 L CA -0.910 54.008 54.840 0.128 0.000 0.805 19 L CB 0.594 42.706 42.059 0.089 0.000 1.174 19 L HN 0.533 nan 8.230 nan 0.000 0.434 20 L N 7.137 128.416 121.223 0.093 0.000 2.264 20 L HA 0.515 4.858 4.340 0.005 0.000 0.289 20 L C -2.018 174.884 176.870 0.054 0.000 1.044 20 L CA -1.786 53.097 54.840 0.071 0.000 0.807 20 L CB 0.684 42.779 42.059 0.061 0.000 1.192 20 L HN 0.481 nan 8.230 nan 0.000 0.425 21 P HA 0.069 nan 4.420 nan 0.000 0.270 21 P C 0.668 177.985 177.300 0.029 0.000 1.223 21 P CA -0.262 62.860 63.100 0.037 0.000 0.785 21 P CB 0.573 32.292 31.700 0.033 0.000 0.923 22 E N 1.219 121.433 120.200 0.025 0.000 2.233 22 E HA -0.280 4.073 4.350 0.005 0.000 0.210 22 E C 1.660 178.271 176.600 0.017 0.000 1.046 22 E CA 2.190 58.602 56.400 0.020 0.000 0.844 22 E CB -0.644 29.067 29.700 0.017 0.000 0.741 22 E HN 0.692 nan 8.360 nan 0.000 0.465 23 G N -0.664 108.145 108.800 0.016 0.000 2.833 23 G HA2 0.068 4.030 3.960 0.005 0.000 0.210 23 G HA3 0.068 4.030 3.960 0.005 0.000 0.210 23 G C 0.501 175.409 174.900 0.012 0.000 1.139 23 G CA -0.344 44.763 45.100 0.012 0.000 0.771 23 G HN 0.155 nan 8.290 nan 0.000 0.535 24 M N 1.927 121.537 119.600 0.016 0.000 2.219 24 M HA 0.390 4.873 4.480 0.005 0.000 0.353 24 M C -0.512 175.798 176.300 0.017 0.000 1.304 24 M CA 0.512 55.821 55.300 0.016 0.000 1.115 24 M CB 1.006 33.618 32.600 0.020 0.000 1.664 24 M HN 0.022 nan 8.290 nan 0.000 0.459 25 T N 4.401 118.963 114.554 0.012 0.000 2.909 25 T HA 0.775 5.128 4.350 0.005 0.000 0.299 25 T C -1.398 173.306 174.700 0.006 0.000 1.073 25 T CA -0.633 61.473 62.100 0.011 0.000 0.999 25 T CB 1.184 70.056 68.868 0.006 0.000 1.098 25 T HN 0.638 nan 8.240 nan 0.000 0.477 26 V N 1.146 121.065 119.914 0.007 0.000 3.188 26 V HA 0.780 4.903 4.120 0.005 0.000 0.305 26 V C -1.142 174.946 176.094 -0.010 0.000 1.232 26 V CA -1.187 61.112 62.300 -0.002 0.000 1.043 26 V CB 2.041 33.868 31.823 0.007 0.000 1.068 26 V HN 0.935 nan 8.190 nan 0.000 0.439 27 K N 1.447 121.827 120.400 -0.033 0.000 2.259 27 K HA 0.846 5.169 4.320 0.005 0.000 0.249 27 K C 0.008 176.546 176.600 -0.103 0.000 0.942 27 K CA -0.272 55.979 56.287 -0.060 0.000 0.816 27 K CB 2.050 34.506 32.500 -0.074 0.000 1.155 27 K HN 1.439 nan 8.250 nan 0.000 0.428 28 A N 1.672 124.414 122.820 -0.129 0.000 2.548 28 A HA 0.392 4.715 4.320 0.005 0.000 0.247 28 A C 0.995 178.239 177.584 -0.568 0.000 1.067 28 A CA 1.096 53.000 52.037 -0.222 0.000 0.757 28 A CB -0.689 18.235 19.000 -0.126 0.000 0.996 28 A HN 1.099 nan 8.150 nan 0.000 0.504 29 G N 0.718 109.146 108.800 -0.620 0.000 2.184 29 G HA2 -0.159 3.804 3.960 0.005 0.000 0.206 29 G HA3 -0.159 3.804 3.960 0.005 0.000 0.206 29 G C 0.115 174.923 174.900 -0.153 0.000 0.995 29 G CA -0.057 44.654 45.100 -0.649 0.000 0.651 29 G HN 1.130 nan 8.290 nan 0.000 0.511 30 C N 0.631 119.869 119.300 -0.103 0.000 2.454 30 C HA 0.847 5.310 4.460 0.005 0.000 0.336 30 C C 0.816 175.810 174.990 0.005 0.000 1.189 30 C CA -1.010 57.982 59.018 -0.043 0.000 1.877 30 C CB 1.184 28.894 27.740 -0.051 0.000 2.348 30 C HN 0.555 nan 8.230 nan 0.000 0.508 31 R N 0.866 121.368 120.500 0.003 0.000 2.500 31 R HA 0.740 5.083 4.340 0.005 0.000 0.275 31 R C -0.347 175.961 176.300 0.013 0.000 1.051 31 R CA -0.271 55.847 56.100 0.031 0.000 1.088 31 R CB 0.886 31.204 30.300 0.030 0.000 1.063 31 R HN 0.713 nan 8.270 nan 0.000 0.511 32 V N -1.665 118.256 119.914 0.012 0.000 3.188 32 V HA 0.615 4.738 4.120 0.005 0.000 0.305 32 V C -0.819 175.241 176.094 -0.057 0.000 1.232 32 V CA -1.287 60.996 62.300 -0.027 0.000 1.043 32 V CB 2.323 34.121 31.823 -0.040 0.000 1.068 32 V HN 0.659 nan 8.190 nan 0.000 0.439 33 R N 0.614 121.066 120.500 -0.080 0.000 2.393 33 R HA 0.875 5.218 4.340 0.005 0.000 0.310 33 R C -0.828 175.372 176.300 -0.166 0.000 0.968 33 R CA -0.414 55.625 56.100 -0.102 0.000 0.867 33 R CB 1.964 32.225 30.300 -0.064 0.000 1.124 33 R HN 1.079 nan 8.270 nan 0.000 0.450 34 V N 0.714 120.488 119.914 -0.233 0.000 3.130 34 V HA 0.687 4.809 4.120 0.005 0.000 0.310 34 V C -2.793 173.223 176.094 -0.130 0.000 1.158 34 V CA -2.937 59.154 62.300 -0.348 0.000 1.029 34 V CB 2.213 33.422 31.823 -1.023 0.000 1.057 34 V HN 0.562 nan 8.190 nan 0.000 0.436 35 P HA 0.460 nan 4.420 nan 0.000 0.274 35 P C -1.335 176.152 177.300 0.312 0.000 1.237 35 P CA 0.120 63.311 63.100 0.152 0.000 0.793 35 P CB 0.216 32.021 31.700 0.175 0.000 0.977 36 F N 1.329 121.298 119.950 0.030 0.000 3.361 36 F HA 0.446 4.977 4.527 0.006 0.000 0.390 36 F C 0.118 175.921 175.800 0.005 0.000 1.251 36 F CA -0.092 57.913 58.000 0.010 0.000 1.260 36 F CB 0.299 39.266 39.000 -0.056 0.000 1.847 36 F HN 0.554 nan 8.300 nan 0.000 0.673 37 G N 5.470 114.101 108.800 -0.282 0.000 2.546 37 G HA2 -0.262 3.701 3.960 0.005 0.000 0.285 37 G HA3 -0.262 3.701 3.960 0.005 0.000 0.285 37 G C 0.263 175.111 174.900 -0.087 0.000 1.105 37 G CA 0.060 45.017 45.100 -0.237 0.000 1.189 37 G HN 1.151 nan 8.290 nan 0.000 0.534 38 K N -1.006 119.370 120.400 -0.039 0.000 4.383 38 K HA -0.237 4.086 4.320 0.005 0.000 0.270 38 K C 0.584 177.181 176.600 -0.004 0.000 0.733 38 K CA 2.105 58.388 56.287 -0.007 0.000 0.636 38 K CB -0.394 32.100 32.500 -0.009 0.000 1.999 38 K HN 1.084 nan 8.250 nan 0.000 0.403 39 Q N -0.386 119.420 119.800 0.010 0.000 1.561 39 Q HA 0.060 4.402 4.340 0.005 0.000 0.144 39 Q C -0.977 175.041 176.000 0.030 0.000 0.523 39 Q CA 0.367 56.178 55.803 0.014 0.000 0.856 39 Q CB 0.432 29.172 28.738 0.004 0.000 0.915 39 Q HN 0.489 nan 8.270 nan 0.000 0.194 40 Q N 0.849 120.678 119.800 0.049 0.000 2.193 40 Q HA 0.473 4.816 4.340 0.005 0.000 0.246 40 Q C -0.660 175.391 176.000 0.085 0.000 0.959 40 Q CA -0.216 55.623 55.803 0.061 0.000 0.904 40 Q CB 1.540 30.320 28.738 0.069 0.000 1.238 40 Q HN 0.441 nan 8.270 nan 0.000 0.469 41 E N 0.557 120.784 120.200 0.045 0.000 2.518 41 E HA 0.680 5.033 4.350 0.005 0.000 0.248 41 E C -0.472 176.110 176.600 -0.030 0.000 1.028 41 E CA -0.742 55.669 56.400 0.019 0.000 0.922 41 E CB 2.064 31.759 29.700 -0.008 0.000 1.299 41 E HN 0.313 nan 8.360 nan 0.000 0.457 42 R N 0.034 120.479 120.500 -0.091 0.000 3.062 42 R HA 0.241 4.584 4.340 0.005 0.000 0.279 42 R C -1.869 174.331 176.300 -0.167 0.000 1.003 42 R CA -0.481 55.520 56.100 -0.165 0.000 0.872 42 R CB 0.655 30.777 30.300 -0.297 0.000 1.280 42 R HN 0.483 nan 8.270 nan 0.000 0.516 43 I N 1.972 122.449 120.570 -0.156 0.000 2.385 43 I HA 0.513 4.686 4.170 0.005 0.000 0.294 43 I C 0.726 176.824 176.117 -0.032 0.000 0.988 43 I CA -0.251 61.008 61.300 -0.068 0.000 1.265 43 I CB 1.791 39.798 38.000 0.013 0.000 1.388 43 I HN 0.763 nan 8.210 nan 0.000 0.480 44 G N 6.239 115.087 108.800 0.078 0.000 2.818 44 G HA2 0.795 4.758 3.960 0.005 0.000 0.286 44 G HA3 0.795 4.758 3.960 0.005 0.000 0.286 44 G C -1.162 173.917 174.900 0.298 0.000 1.364 44 G CA -0.578 44.660 45.100 0.230 0.000 0.938 44 G HN 0.441 nan 8.290 nan 0.000 0.490 45 I N 0.396 121.150 120.570 0.305 0.000 2.498 45 I HA 0.266 4.439 4.170 0.005 0.000 0.290 45 I C -0.330 175.912 176.117 0.207 0.000 1.032 45 I CA -1.011 60.404 61.300 0.193 0.000 1.073 45 I CB 2.387 40.459 38.000 0.120 0.000 1.251 45 I HN 0.068 nan 8.210 nan 0.000 0.426 46 V N 6.985 126.991 119.914 0.153 0.000 2.446 46 V HA 0.011 4.134 4.120 0.005 0.000 0.276 46 V C 1.037 177.275 176.094 0.239 0.000 1.030 46 V CA 0.033 62.428 62.300 0.157 0.000 1.033 46 V CB 1.143 33.014 31.823 0.080 0.000 0.993 46 V HN 0.630 nan 8.190 nan 0.000 0.477 47 V N 3.715 123.802 119.914 0.287 0.000 2.599 47 V HA 0.074 4.197 4.120 0.005 0.000 0.245 47 V C 0.876 177.174 176.094 0.339 0.000 1.046 47 V CA 1.495 64.033 62.300 0.396 0.000 1.065 47 V CB 0.250 32.217 31.823 0.240 0.000 0.703 47 V HN 1.040 nan 8.190 nan 0.000 0.464 48 S N -2.061 113.765 115.700 0.209 0.000 2.627 48 S HA 0.530 5.003 4.470 0.005 0.000 0.268 48 S C -1.447 173.222 174.600 0.116 0.000 1.130 48 S CA -0.683 57.610 58.200 0.154 0.000 0.819 48 S CB 2.020 65.309 63.200 0.148 0.000 1.100 48 S HN -0.098 nan 8.310 nan 0.000 0.465 49 V N 2.729 122.696 119.914 0.089 0.000 2.349 49 V HA 0.699 4.822 4.120 0.005 0.000 0.284 49 V C 0.670 176.802 176.094 0.064 0.000 1.014 49 V CA 0.151 62.496 62.300 0.075 0.000 0.826 49 V CB 0.596 32.454 31.823 0.058 0.000 1.009 49 V HN 1.180 nan 8.190 nan 0.000 0.431 50 S N 2.393 118.130 115.700 0.062 0.000 2.505 50 S HA 0.396 4.869 4.470 0.005 0.000 0.273 50 S C 0.508 175.133 174.600 0.042 0.000 1.123 50 S CA 0.025 58.254 58.200 0.049 0.000 1.006 50 S CB 1.538 64.765 63.200 0.044 0.000 1.243 50 S HN 0.660 nan 8.310 nan 0.000 0.498 51 D N -0.201 120.220 120.400 0.035 0.000 2.500 51 D HA 0.483 5.126 4.640 0.005 0.000 0.217 51 D C -0.083 176.233 176.300 0.027 0.000 1.159 51 D CA 0.267 54.285 54.000 0.030 0.000 0.828 51 D CB 1.149 41.965 40.800 0.025 0.000 1.039 51 D HN 0.736 nan 8.370 nan 0.000 0.512 52 A N 0.016 122.852 122.820 0.027 0.000 2.566 52 A HA 0.563 4.886 4.320 0.005 0.000 0.290 52 A C -1.028 176.567 177.584 0.020 0.000 1.071 52 A CA -0.301 51.749 52.037 0.021 0.000 0.658 52 A CB 1.331 20.341 19.000 0.016 0.000 1.285 52 A HN 0.099 nan 8.150 nan 0.000 0.427 53 S N -0.781 114.927 115.700 0.012 0.000 2.697 53 S HA 0.631 5.104 4.470 0.005 0.000 0.289 53 S C 0.014 174.612 174.600 -0.003 0.000 1.149 53 S CA -0.120 58.084 58.200 0.005 0.000 0.850 53 S CB 1.673 64.875 63.200 0.003 0.000 1.151 53 S HN 0.701 nan 8.310 nan 0.000 0.491 54 E N -0.108 120.085 120.200 -0.012 0.000 2.485 54 E HA 0.385 4.737 4.350 0.005 0.000 0.194 54 E C -0.532 176.059 176.600 -0.016 0.000 1.098 54 E CA 0.286 56.677 56.400 -0.016 0.000 0.878 54 E CB -0.504 29.181 29.700 -0.024 0.000 0.939 54 E HN 0.546 nan 8.360 nan 0.000 0.503 55 L N -0.217 120.997 121.223 -0.014 0.000 2.393 55 L HA 0.463 4.806 4.340 0.005 0.000 0.260 55 L C -2.299 174.567 176.870 -0.006 0.000 1.002 55 L CA -2.839 51.993 54.840 -0.013 0.000 0.818 55 L CB 2.093 44.140 42.059 -0.021 0.000 1.369 55 L HN -0.198 nan 8.230 nan 0.000 0.412 56 P HA -0.052 nan 4.420 nan 0.000 0.259 56 P C 0.808 178.111 177.300 0.005 0.000 1.163 56 P CA 0.190 63.290 63.100 0.001 0.000 0.760 56 P CB 0.260 31.960 31.700 0.000 0.000 0.762 57 L N 1.875 123.103 121.223 0.008 0.000 2.671 57 L HA -0.157 4.186 4.340 0.005 0.000 0.236 57 L C 0.980 177.860 176.870 0.018 0.000 1.178 57 L CA 1.758 56.606 54.840 0.014 0.000 0.829 57 L CB -1.384 40.683 42.059 0.014 0.000 0.956 57 L HN 0.534 nan 8.230 nan 0.000 0.455 58 N N -1.670 117.039 118.700 0.015 0.000 2.073 58 N HA -0.035 4.707 4.740 0.005 0.000 0.227 58 N C 1.006 176.526 175.510 0.016 0.000 1.367 58 N CA -0.106 52.955 53.050 0.019 0.000 0.775 58 N CB 0.079 38.577 38.487 0.017 0.000 1.234 58 N HN 0.327 nan 8.380 nan 0.000 0.512 59 E N 1.099 121.305 120.200 0.010 0.000 2.474 59 E HA 0.215 4.568 4.350 0.005 0.000 0.195 59 E C -0.388 176.214 176.600 0.004 0.000 1.039 59 E CA -0.242 56.161 56.400 0.006 0.000 0.881 59 E CB 0.381 30.081 29.700 0.001 0.000 0.970 59 E HN 0.384 nan 8.360 nan 0.000 0.486 60 L N 2.098 123.325 121.223 0.007 0.000 2.326 60 L HA 0.266 4.608 4.340 0.005 0.000 0.278 60 L C 0.484 177.377 176.870 0.038 0.000 1.092 60 L CA -0.696 54.144 54.840 -0.001 0.000 0.810 60 L CB 1.038 43.097 42.059 -0.000 0.000 1.153 60 L HN -0.086 nan 8.230 nan 0.000 0.439 61 K N 2.108 122.536 120.400 0.047 0.000 2.355 61 K HA 0.357 4.680 4.320 0.005 0.000 0.270 61 K C -0.111 176.636 176.600 0.245 0.000 1.003 61 K CA -0.159 56.215 56.287 0.146 0.000 0.957 61 K CB 1.220 33.853 32.500 0.222 0.000 0.939 61 K HN 0.691 nan 8.250 nan 0.000 0.482 62 A N 2.285 125.225 122.820 0.201 0.000 2.293 62 A HA 0.353 4.676 4.320 0.005 0.000 0.302 62 A C -0.044 177.639 177.584 0.165 0.000 1.119 62 A CA -0.729 51.416 52.037 0.181 0.000 0.823 62 A CB 0.699 19.760 19.000 0.102 0.000 1.097 62 A HN 0.426 nan 8.150 nan 0.000 0.491 63 V N 1.786 121.766 119.914 0.111 0.000 2.843 63 V HA 0.042 4.165 4.120 0.005 0.000 0.305 63 V C 1.325 177.417 176.094 -0.005 0.000 1.065 63 V CA 0.305 62.600 62.300 -0.010 0.000 1.116 63 V CB 1.267 33.088 31.823 -0.003 0.000 0.968 63 V HN 0.702 nan 8.190 nan 0.000 0.487 64 V N 2.243 122.132 119.914 -0.041 0.000 2.672 64 V HA 0.183 4.306 4.120 0.005 0.000 0.242 64 V C 0.620 176.703 176.094 -0.018 0.000 1.059 64 V CA 1.054 63.342 62.300 -0.019 0.000 1.081 64 V CB 0.042 31.850 31.823 -0.025 0.000 0.752 64 V HN 0.980 nan 8.190 nan 0.000 0.472 65 E N -0.649 119.533 120.200 -0.031 0.000 2.375 65 E HA 0.393 4.746 4.350 0.005 0.000 0.280 65 E C -1.905 174.679 176.600 -0.026 0.000 0.972 65 E CA -0.442 55.944 56.400 -0.022 0.000 0.782 65 E CB 2.828 32.515 29.700 -0.021 0.000 1.229 65 E HN -0.057 nan 8.360 nan 0.000 0.439 66 V N 6.476 126.380 119.914 -0.017 0.000 2.311 66 V HA 0.310 4.433 4.120 0.005 0.000 0.275 66 V C 0.348 176.432 176.094 -0.017 0.000 1.022 66 V CA -0.257 62.033 62.300 -0.016 0.000 0.830 66 V CB 0.679 32.496 31.823 -0.010 0.000 1.012 66 V HN 0.837 nan 8.190 nan 0.000 0.452 67 L N 4.767 125.980 121.223 -0.017 0.000 2.552 67 L HA 0.339 4.682 4.340 0.005 0.000 0.227 67 L C 0.092 176.949 176.870 -0.023 0.000 1.146 67 L CA 0.557 55.386 54.840 -0.018 0.000 0.858 67 L CB -0.154 41.897 42.059 -0.014 0.000 0.969 67 L HN 0.640 nan 8.230 nan 0.000 0.451 68 D N -1.666 118.719 120.400 -0.026 0.000 2.890 68 D HA 0.160 4.802 4.640 0.005 0.000 0.233 68 D C 0.127 176.406 176.300 -0.036 0.000 1.306 68 D CA -0.136 53.843 54.000 -0.035 0.000 0.929 68 D CB 2.090 42.862 40.800 -0.047 0.000 1.512 68 D HN -0.245 nan 8.370 nan 0.000 0.568 69 S N 0.861 116.541 115.700 -0.034 0.000 2.436 69 S HA -0.067 4.406 4.470 0.005 0.000 0.228 69 S C 0.760 175.335 174.600 -0.041 0.000 1.014 69 S CA 0.493 58.673 58.200 -0.032 0.000 0.950 69 S CB 0.092 63.276 63.200 -0.027 0.000 0.784 69 S HN 0.542 nan 8.310 nan 0.000 0.504 70 E N 2.646 122.819 120.200 -0.046 0.000 2.197 70 E HA 0.292 4.645 4.350 0.005 0.000 0.281 70 E C -3.036 173.522 176.600 -0.070 0.000 0.995 70 E CA -2.688 53.680 56.400 -0.054 0.000 0.808 70 E CB 0.660 30.332 29.700 -0.048 0.000 1.093 70 E HN 0.024 nan 8.360 nan 0.000 0.394 71 P HA -0.043 nan 4.420 nan 0.000 0.275 71 P C 0.709 177.966 177.300 -0.072 0.000 1.276 71 P CA -0.216 62.820 63.100 -0.106 0.000 0.782 71 P CB 1.264 32.863 31.700 -0.168 0.000 0.851 72 V N 4.483 124.334 119.914 -0.105 0.000 3.467 72 V HA -0.070 4.052 4.120 0.005 0.000 0.275 72 V C -0.238 175.614 176.094 -0.403 0.000 1.230 72 V CA 1.244 63.396 62.300 -0.246 0.000 1.196 72 V CB -1.650 29.965 31.823 -0.347 0.000 0.884 72 V HN 0.320 nan 8.190 nan 0.000 0.548 73 F N -1.331 118.612 119.950 -0.012 0.000 2.588 73 F HA 0.419 4.947 4.527 0.001 0.000 0.310 73 F C 0.646 176.489 175.800 0.072 0.000 1.082 73 F CA -0.761 57.282 58.000 0.072 0.000 0.929 73 F CB 1.546 40.680 39.000 0.223 0.000 1.254 73 F HN -0.360 nan 8.300 nan 0.000 0.455 74 T N 0.572 115.310 114.554 0.307 0.000 2.903 74 T HA -0.044 4.309 4.350 0.005 0.000 0.314 74 T C 1.074 175.941 174.700 0.278 0.000 1.078 74 T CA 0.426 62.661 62.100 0.225 0.000 1.114 74 T CB 0.344 69.321 68.868 0.182 0.000 0.987 74 T HN 0.703 nan 8.240 nan 0.000 0.548 75 H N 2.267 121.416 119.070 0.131 0.000 2.265 75 H HA -0.128 4.429 4.556 0.002 0.000 0.295 75 H C 2.355 177.799 175.328 0.193 0.000 1.084 75 H CA 2.763 58.894 56.048 0.138 0.000 1.261 75 H CB -0.364 29.444 29.762 0.076 0.000 1.360 75 H HN 0.576 nan 8.280 nan 0.000 0.487 76 S N -0.797 114.973 115.700 0.117 0.000 2.368 76 S HA -0.119 4.354 4.470 0.005 0.000 0.224 76 S C 2.393 177.024 174.600 0.053 0.000 1.029 76 S CA 1.208 59.425 58.200 0.028 0.000 0.988 76 S CB -0.887 62.351 63.200 0.062 0.000 0.838 76 S HN 0.225 nan 8.310 nan 0.000 0.462 77 V N 1.122 121.112 119.914 0.126 0.000 2.490 77 V HA -0.138 3.985 4.120 0.005 0.000 0.250 77 V C 2.193 178.351 176.094 0.106 0.000 1.061 77 V CA 1.841 64.222 62.300 0.135 0.000 1.064 77 V CB -0.947 31.008 31.823 0.219 0.000 0.670 77 V HN 0.754 nan 8.190 nan 0.000 0.461 78 W N 0.913 122.180 121.300 -0.055 0.000 2.388 78 W HA -0.163 4.498 4.660 0.001 0.000 0.294 78 W C 2.502 178.939 176.519 -0.137 0.000 1.212 78 W CA 1.663 58.913 57.345 -0.157 0.000 1.271 78 W CB -0.179 29.223 29.460 -0.097 0.000 1.126 78 W HN 0.154 nan 8.180 nan 0.000 0.535 79 R N 0.548 120.991 120.500 -0.094 0.000 2.148 79 R HA -0.153 4.190 4.340 0.005 0.000 0.223 79 R C 2.435 178.671 176.300 -0.105 0.000 1.088 79 R CA 0.947 56.949 56.100 -0.162 0.000 0.985 79 R CB -0.601 29.631 30.300 -0.113 0.000 0.880 79 R HN 0.202 nan 8.270 nan 0.000 0.451 80 L N 1.000 122.192 121.223 -0.053 0.000 2.044 80 L HA -0.117 4.225 4.340 0.005 0.000 0.205 80 L C 1.903 178.840 176.870 0.112 0.000 1.075 80 L CA 1.563 56.450 54.840 0.078 0.000 0.747 80 L CB -0.637 41.459 42.059 0.062 0.000 0.903 80 L HN 0.288 nan 8.230 nan 0.000 0.435 81 L N -0.415 120.749 121.223 -0.099 0.000 2.046 81 L HA -0.260 4.083 4.340 0.005 0.000 0.208 81 L C 2.706 179.424 176.870 -0.253 0.000 1.077 81 L CA 1.030 55.760 54.840 -0.183 0.000 0.747 81 L CB -0.548 41.292 42.059 -0.364 0.000 0.896 81 L HN 0.286 nan 8.230 nan 0.000 0.432 82 L N -1.500 119.469 121.223 -0.423 0.000 2.083 82 L HA -0.230 4.113 4.340 0.005 0.000 0.209 82 L C 2.460 179.227 176.870 -0.170 0.000 1.083 82 L CA 1.435 56.047 54.840 -0.379 0.000 0.752 82 L CB -0.621 41.141 42.059 -0.495 0.000 0.899 82 L HN 0.470 nan 8.230 nan 0.000 0.433 83 W N 1.123 122.298 121.300 -0.208 0.000 2.381 83 W HA -0.156 4.507 4.660 0.005 0.000 0.301 83 W C 2.491 178.981 176.519 -0.048 0.000 1.205 83 W CA 1.529 58.797 57.345 -0.129 0.000 1.285 83 W CB -0.149 29.229 29.460 -0.138 0.000 1.133 83 W HN 0.066 nan 8.180 nan 0.000 0.521 84 A N 0.973 123.625 122.820 -0.280 0.000 1.902 84 A HA -0.044 4.279 4.320 0.005 0.000 0.217 84 A C 2.143 179.626 177.584 -0.169 0.000 1.181 84 A CA 2.561 54.408 52.037 -0.317 0.000 0.623 84 A CB -1.539 17.529 19.000 0.113 0.000 0.818 84 A HN 0.450 nan 8.150 nan 0.000 0.443 85 A N -0.043 122.698 122.820 -0.132 0.000 1.902 85 A HA -0.197 4.125 4.320 0.005 0.000 0.217 85 A C 1.836 179.292 177.584 -0.214 0.000 1.181 85 A CA 2.263 54.250 52.037 -0.082 0.000 0.623 85 A CB -0.667 18.279 19.000 -0.090 0.000 0.818 85 A HN 0.608 nan 8.150 nan 0.000 0.443 86 D N -2.191 118.022 120.400 -0.311 0.000 2.084 86 D HA -0.187 4.455 4.640 0.005 0.000 0.199 86 D C 1.834 177.810 176.300 -0.539 0.000 0.981 86 D CA 1.402 55.168 54.000 -0.389 0.000 0.841 86 D CB -0.370 40.257 40.800 -0.288 0.000 0.997 86 D HN 0.392 nan 8.370 nan 0.000 0.454 87 Y N -0.254 119.579 120.300 -0.778 0.000 2.081 87 Y HA -0.259 4.295 4.550 0.006 0.000 0.280 87 Y C 1.502 176.994 175.900 -0.678 0.000 1.163 87 Y CA 1.901 59.485 58.100 -0.860 0.000 1.135 87 Y CB -0.451 37.103 38.460 -1.509 0.000 0.970 87 Y HN 0.176 nan 8.280 nan 0.000 0.498 88 Y N -1.153 118.946 120.300 -0.334 0.000 2.461 88 Y HA 0.125 4.677 4.550 0.003 0.000 0.277 88 Y C 0.026 175.658 175.900 -0.447 0.000 1.182 88 Y CA 0.332 58.244 58.100 -0.314 0.000 1.276 88 Y CB -0.431 37.924 38.460 -0.176 0.000 1.087 88 Y HN 0.193 nan 8.280 nan 0.000 0.519 89 H N -0.086 118.746 119.070 -0.397 0.000 2.750 89 H HA -0.187 4.372 4.556 0.005 0.000 0.327 89 H C -0.844 174.265 175.328 -0.365 0.000 1.199 89 H CA 0.348 56.198 56.048 -0.331 0.000 1.149 89 H CB -2.042 27.554 29.762 -0.276 0.000 1.543 89 H HN 0.384 nan 8.280 nan 0.000 0.427 90 H N -0.610 118.479 119.070 0.032 0.000 2.524 90 H HA 0.309 4.867 4.556 0.004 0.000 0.353 90 H C -2.174 173.164 175.328 0.018 0.000 1.136 90 H CA -2.457 53.615 56.048 0.039 0.000 1.193 90 H CB 1.483 31.269 29.762 0.041 0.000 1.558 90 H HN 0.102 nan 8.280 nan 0.000 0.515 91 P HA -0.068 nan 4.420 nan 0.000 0.263 91 P C 1.379 178.747 177.300 0.113 0.000 1.195 91 P CA -0.034 63.136 63.100 0.118 0.000 0.762 91 P CB 0.848 32.629 31.700 0.135 0.000 0.799 92 I N 3.897 124.508 120.570 0.069 0.000 2.208 92 I HA -0.168 4.005 4.170 0.005 0.000 0.245 92 I C 1.872 178.048 176.117 0.099 0.000 1.097 92 I CA 2.081 63.402 61.300 0.035 0.000 1.363 92 I CB -1.263 36.732 38.000 -0.008 0.000 1.051 92 I HN 0.468 nan 8.210 nan 0.000 0.413 93 G N 0.044 108.952 108.800 0.179 0.000 2.471 93 G HA2 -0.279 3.684 3.960 0.005 0.000 0.219 93 G HA3 -0.279 3.684 3.960 0.005 0.000 0.219 93 G C 1.441 176.528 174.900 0.312 0.000 1.125 93 G CA 0.774 46.056 45.100 0.303 0.000 0.775 93 G HN 0.441 nan 8.290 nan 0.000 0.548 94 D N 0.358 120.885 120.400 0.211 0.000 2.120 94 D HA -0.075 4.567 4.640 0.005 0.000 0.202 94 D C 2.661 179.115 176.300 0.256 0.000 0.972 94 D CA 0.716 54.853 54.000 0.229 0.000 0.837 94 D CB -0.166 40.764 40.800 0.216 0.000 0.989 94 D HN 0.160 nan 8.370 nan 0.000 0.469 95 V N 1.254 121.265 119.914 0.161 0.000 2.270 95 V HA -0.208 3.915 4.120 0.005 0.000 0.245 95 V C 2.888 179.033 176.094 0.085 0.000 1.043 95 V CA 1.149 63.510 62.300 0.102 0.000 1.014 95 V CB -0.543 31.297 31.823 0.029 0.000 0.645 95 V HN 0.247 nan 8.190 nan 0.000 0.447 96 L N -1.206 120.032 121.223 0.024 0.000 1.989 96 L HA -0.208 4.135 4.340 0.005 0.000 0.211 96 L C 2.444 179.313 176.870 -0.003 0.000 1.071 96 L CA 1.958 56.771 54.840 -0.045 0.000 0.749 96 L CB -0.686 41.284 42.059 -0.148 0.000 0.890 96 L HN 0.260 nan 8.230 nan 0.000 0.431 97 F N -1.340 118.660 119.950 0.084 0.000 2.325 97 F HA -0.135 4.397 4.527 0.008 0.000 0.299 97 F C 2.625 178.400 175.800 -0.041 0.000 1.090 97 F CA 0.892 58.894 58.000 0.002 0.000 1.392 97 F CB -0.346 38.582 39.000 -0.119 0.000 1.053 97 F HN 0.143 nan 8.300 nan 0.000 0.521 98 H N -0.949 118.244 119.070 0.204 0.000 2.482 98 H HA 0.176 4.734 4.556 0.004 0.000 0.286 98 H C 2.255 177.643 175.328 0.101 0.000 1.017 98 H CA 1.014 57.136 56.048 0.123 0.000 1.322 98 H CB -0.272 29.530 29.762 0.068 0.000 1.426 98 H HN 0.256 nan 8.280 nan 0.000 0.546 99 A N 1.001 123.958 122.820 0.228 0.000 1.897 99 A HA -0.084 4.238 4.320 0.005 0.000 0.215 99 A C 2.424 180.127 177.584 0.197 0.000 1.181 99 A CA 0.636 52.794 52.037 0.201 0.000 0.620 99 A CB -0.627 18.501 19.000 0.213 0.000 0.821 99 A HN 0.215 nan 8.150 nan 0.000 0.443 100 L N 0.443 121.780 121.223 0.190 0.000 1.978 100 L HA -0.130 4.213 4.340 0.005 0.000 0.218 100 L C -0.655 176.228 176.870 0.021 0.000 1.075 100 L CA 2.673 57.534 54.840 0.035 0.000 0.767 100 L CB -1.278 40.745 42.059 -0.060 0.000 0.890 100 L HN 0.183 nan 8.230 nan 0.000 0.434 101 P HA -0.133 nan 4.420 nan 0.000 0.218 101 P C 1.858 179.187 177.300 0.048 0.000 1.148 101 P CA 1.255 64.384 63.100 0.049 0.000 0.822 101 P CB 0.074 31.819 31.700 0.075 0.000 0.784 102 I N -1.509 119.102 120.570 0.068 0.000 2.333 102 I HA -0.122 4.051 4.170 0.005 0.000 0.246 102 I C 2.101 178.248 176.117 0.051 0.000 1.106 102 I CA 1.162 62.497 61.300 0.058 0.000 1.411 102 I CB -0.960 37.080 38.000 0.067 0.000 1.082 102 I HN -0.158 nan 8.210 nan 0.000 0.420 103 L N -0.235 121.026 121.223 0.062 0.000 2.353 103 L HA -0.076 4.267 4.340 0.005 0.000 0.220 103 L C 0.384 177.265 176.870 0.020 0.000 1.133 103 L CA 0.722 55.595 54.840 0.055 0.000 0.798 103 L CB -0.336 41.772 42.059 0.081 0.000 0.922 103 L HN 0.154 nan 8.230 nan 0.000 0.445 104 L N 0.000 121.227 121.223 0.007 0.000 2.949 104 L HA 0.000 4.343 4.340 0.005 0.000 0.249 104 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 104 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502