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 3jto_1_A DATA FIRST_RESID 1 DATA SEQUENCE DESADIIYQF HSFEDIIQLS ESLQRIGITG GTVYHYDGQY FLSLEDLGSH DATA SEQUENCE TAEGVVAVLA EYGNPTTLTI YRLQEYGKLI MDGNAVETIQ THFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 E N -0.308 119.901 120.200 0.015 0.000 2.444 2 E HA 0.086 4.435 4.350 -0.001 0.000 0.191 2 E C 0.463 177.073 176.600 0.017 0.000 1.041 2 E CA -0.004 56.404 56.400 0.012 0.000 0.883 2 E CB 0.296 30.002 29.700 0.010 0.000 1.024 2 E HN 0.417 nan 8.360 nan 0.000 0.470 3 S N 0.610 116.323 115.700 0.022 0.000 2.580 3 S HA 0.520 4.990 4.470 -0.001 0.000 0.274 3 S C 0.143 174.760 174.600 0.029 0.000 1.329 3 S CA -0.544 57.673 58.200 0.028 0.000 1.036 3 S CB 1.655 64.873 63.200 0.029 0.000 0.919 3 S HN 0.105 nan 8.310 nan 0.000 0.515 4 A N 2.516 125.357 122.820 0.035 0.000 2.330 4 A HA 0.626 4.945 4.320 -0.001 0.000 0.327 4 A C -0.949 176.666 177.584 0.052 0.000 1.155 4 A CA -0.884 51.178 52.037 0.041 0.000 0.803 4 A CB 0.747 19.773 19.000 0.043 0.000 1.208 4 A HN 0.843 nan 8.150 nan 0.000 0.477 5 D N 1.725 122.158 120.400 0.056 0.000 2.233 5 D HA 0.498 5.138 4.640 -0.001 0.000 0.240 5 D C -0.682 175.674 176.300 0.092 0.000 1.074 5 D CA 0.424 54.465 54.000 0.070 0.000 0.838 5 D CB 1.451 42.286 40.800 0.059 0.000 1.124 5 D HN 0.395 nan 8.370 nan 0.000 0.475 6 I N 3.093 123.737 120.570 0.123 0.000 2.418 6 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 6 I C -0.367 175.889 176.117 0.231 0.000 1.008 6 I CA -0.597 60.813 61.300 0.183 0.000 1.104 6 I CB 1.373 39.483 38.000 0.184 0.000 1.264 6 I HN 0.112 nan 8.210 nan 0.000 0.438 7 I N 6.723 127.436 120.570 0.239 0.000 2.418 7 I HA 0.376 4.546 4.170 -0.001 0.000 0.287 7 I C -1.045 175.242 176.117 0.285 0.000 1.008 7 I CA -0.597 60.866 61.300 0.272 0.000 1.104 7 I CB 1.395 39.498 38.000 0.171 0.000 1.264 7 I HN 0.421 nan 8.210 nan 0.000 0.438 8 Y N 3.947 124.338 120.300 0.152 0.000 2.509 8 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 8 Y C 0.036 175.803 175.900 -0.223 0.000 1.038 8 Y CA -0.586 57.474 58.100 -0.067 0.000 1.089 8 Y CB 2.148 40.510 38.460 -0.164 0.000 1.241 8 Y HN 0.467 nan 8.280 nan 0.000 0.468 9 Q N 2.451 121.970 119.800 -0.469 0.000 2.271 9 Q HA 0.485 4.824 4.340 -0.001 0.000 0.258 9 Q C -1.925 173.560 176.000 -0.858 0.000 0.936 9 Q CA -0.535 54.865 55.803 -0.670 0.000 0.909 9 Q CB 0.988 29.473 28.738 -0.422 0.000 1.253 9 Q HN 0.532 nan 8.270 nan 0.000 0.440 10 F N 1.585 121.414 119.950 -0.202 0.000 2.556 10 F HA 0.206 4.733 4.527 -0.001 0.000 0.314 10 F C 1.196 176.965 175.800 -0.052 0.000 1.106 10 F CA -0.808 57.153 58.000 -0.064 0.000 0.911 10 F CB 1.202 40.165 39.000 -0.062 0.000 1.190 10 F HN 0.698 nan 8.300 nan 0.000 0.448 11 H N 0.120 119.297 119.070 0.178 0.000 2.421 11 H HA 0.013 4.569 4.556 -0.001 0.000 0.298 11 H C 0.302 175.766 175.328 0.226 0.000 1.087 11 H CA 1.199 57.327 56.048 0.134 0.000 1.330 11 H CB 0.329 30.151 29.762 0.100 0.000 1.388 11 H HN 0.444 nan 8.280 nan 0.000 0.526 12 S N -1.548 113.963 115.700 -0.315 0.000 2.607 12 S HA 0.207 4.677 4.470 -0.001 0.000 0.273 12 S C 0.138 174.685 174.600 -0.088 0.000 1.148 12 S CA -0.700 57.496 58.200 -0.006 0.000 0.833 12 S CB 0.875 64.040 63.200 -0.058 0.000 1.130 12 S HN 0.094 nan 8.310 nan 0.000 0.470 13 F N 1.682 121.401 119.950 -0.384 0.000 2.250 13 F HA 0.031 4.558 4.527 -0.001 0.000 0.301 13 F C 2.164 177.659 175.800 -0.509 0.000 1.077 13 F CA 2.141 59.694 58.000 -0.746 0.000 1.348 13 F CB -0.263 38.198 39.000 -0.897 0.000 1.040 13 F HN 0.869 nan 8.300 nan 0.000 0.509 14 E N 0.614 120.620 120.200 -0.324 0.000 2.118 14 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 14 E C 1.837 178.161 176.600 -0.460 0.000 0.992 14 E CA 1.819 58.016 56.400 -0.338 0.000 0.804 14 E CB -0.422 29.205 29.700 -0.122 0.000 0.741 14 E HN 0.390 nan 8.360 nan 0.000 0.458 15 D N -0.184 119.952 120.400 -0.441 0.000 2.123 15 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 15 D C 1.971 177.741 176.300 -0.884 0.000 0.992 15 D CA 1.201 54.919 54.000 -0.471 0.000 0.833 15 D CB -0.185 40.513 40.800 -0.169 0.000 0.954 15 D HN 0.357 nan 8.370 nan 0.000 0.455 16 I N 0.399 120.357 120.570 -1.020 0.000 2.546 16 I HA -0.139 4.030 4.170 -0.001 0.000 0.255 16 I C 2.335 177.866 176.117 -0.977 0.000 1.163 16 I CA 0.345 60.985 61.300 -1.100 0.000 1.457 16 I CB -0.031 37.316 38.000 -1.088 0.000 1.092 16 I HN -0.081 nan 8.210 nan 0.000 0.434 17 I N 0.475 120.416 120.570 -1.048 0.000 2.179 17 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 17 I C 2.581 178.332 176.117 -0.610 0.000 1.088 17 I CA 1.556 62.318 61.300 -0.898 0.000 1.357 17 I CB -0.242 37.161 38.000 -0.996 0.000 1.051 17 I HN 0.237 nan 8.210 nan 0.000 0.409 18 Q N 0.261 119.703 119.800 -0.598 0.000 2.119 18 Q HA -0.138 4.201 4.340 -0.001 0.000 0.201 18 Q C 2.232 177.910 176.000 -0.536 0.000 0.972 18 Q CA 1.246 56.766 55.803 -0.472 0.000 0.847 18 Q CB -0.055 28.454 28.738 -0.382 0.000 0.903 18 Q HN 0.565 nan 8.270 nan 0.000 0.433 19 L N -1.828 118.910 121.223 -0.809 0.000 2.418 19 L HA 0.130 4.469 4.340 -0.001 0.000 0.218 19 L C 2.014 178.681 176.870 -0.339 0.000 1.125 19 L CA 1.203 55.695 54.840 -0.581 0.000 0.835 19 L CB -0.709 40.954 42.059 -0.660 0.000 0.953 19 L HN 0.091 nan 8.230 nan 0.000 0.454 20 S N 0.384 115.857 115.700 -0.377 0.000 2.402 20 S HA -0.242 4.228 4.470 -0.001 0.000 0.233 20 S C 1.943 176.448 174.600 -0.159 0.000 1.030 20 S CA 1.722 59.761 58.200 -0.268 0.000 1.003 20 S CB -0.324 62.698 63.200 -0.297 0.000 0.813 20 S HN 0.629 nan 8.310 nan 0.000 0.477 21 E N 0.286 120.402 120.200 -0.140 0.000 2.112 21 E HA -0.032 4.318 4.350 -0.001 0.000 0.190 21 E C 2.133 178.702 176.600 -0.053 0.000 0.979 21 E CA 0.929 57.285 56.400 -0.074 0.000 0.814 21 E CB -0.248 29.419 29.700 -0.054 0.000 0.762 21 E HN 0.548 nan 8.360 nan 0.000 0.460 22 S N 1.094 116.760 115.700 -0.057 0.000 2.382 22 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 22 S C 2.099 176.680 174.600 -0.031 0.000 1.027 22 S CA 0.698 58.882 58.200 -0.026 0.000 0.991 22 S CB -0.169 63.033 63.200 0.003 0.000 0.823 22 S HN 0.252 nan 8.310 nan 0.000 0.469 23 L N 1.275 122.463 121.223 -0.057 0.000 2.017 23 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 23 L C 2.879 179.730 176.870 -0.033 0.000 1.073 23 L CA 1.404 56.215 54.840 -0.048 0.000 0.745 23 L CB -0.571 41.446 42.059 -0.071 0.000 0.894 23 L HN 0.400 nan 8.230 nan 0.000 0.432 24 Q N 0.297 120.074 119.800 -0.038 0.000 2.170 24 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 24 Q C 2.323 178.314 176.000 -0.015 0.000 0.976 24 Q CA 1.294 57.083 55.803 -0.024 0.000 0.858 24 Q CB 0.112 28.835 28.738 -0.025 0.000 0.907 24 Q HN 0.427 nan 8.270 nan 0.000 0.433 25 R N 0.493 120.984 120.500 -0.014 0.000 2.096 25 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 25 R C 2.173 178.471 176.300 -0.004 0.000 1.127 25 R CA 1.492 57.587 56.100 -0.007 0.000 0.968 25 R CB -0.429 29.868 30.300 -0.005 0.000 0.861 25 R HN 0.468 nan 8.270 nan 0.000 0.440 26 I N -2.277 118.291 120.570 -0.003 0.000 3.764 26 I HA 0.309 4.479 4.170 -0.001 0.000 0.312 26 I C 0.452 176.571 176.117 0.003 0.000 1.340 26 I CA 0.439 61.740 61.300 0.002 0.000 1.195 26 I CB 0.012 38.015 38.000 0.006 0.000 1.068 26 I HN 0.215 nan 8.210 nan 0.000 0.421 27 G N 1.860 110.659 108.800 -0.001 0.000 2.143 27 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.248 27 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.248 27 G C -0.003 174.898 174.900 0.002 0.000 0.991 27 G CA -0.091 45.009 45.100 0.001 0.000 0.689 27 G HN 0.421 nan 8.290 nan 0.000 0.522 28 I N 0.970 121.538 120.570 -0.003 0.000 2.331 28 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 28 I C 1.030 177.141 176.117 -0.009 0.000 0.998 28 I CA 0.263 61.561 61.300 -0.003 0.000 1.267 28 I CB 1.298 39.294 38.000 -0.006 0.000 1.386 28 I HN 0.018 nan 8.210 nan 0.000 0.476 29 T N 3.981 118.533 114.554 -0.003 0.000 3.016 29 T HA 0.244 4.593 4.350 -0.001 0.000 0.271 29 T C 0.855 175.555 174.700 -0.001 0.000 0.968 29 T CA 0.084 62.182 62.100 -0.003 0.000 0.891 29 T CB 0.938 69.807 68.868 0.001 0.000 1.149 29 T HN 0.782 nan 8.240 nan 0.000 0.524 30 G N 0.178 108.980 108.800 0.003 0.000 3.310 30 G HA2 0.636 4.595 3.960 -0.001 0.000 0.176 30 G HA3 0.636 4.595 3.960 -0.001 0.000 0.176 30 G C 0.166 175.071 174.900 0.007 0.000 1.307 30 G CA -0.050 45.055 45.100 0.009 0.000 0.935 30 G HN 0.695 nan 8.290 nan 0.000 0.628 31 G N -2.505 106.308 108.800 0.022 0.000 2.697 31 G HA2 0.356 4.315 3.960 -0.001 0.000 0.686 31 G HA3 0.356 4.315 3.960 -0.001 0.000 0.686 31 G C -0.598 174.318 174.900 0.026 0.000 1.179 31 G CA -0.081 45.040 45.100 0.035 0.000 0.765 31 G HN 1.012 nan 8.290 nan 0.000 0.649 32 T N 0.751 115.333 114.554 0.047 0.000 2.829 32 T HA 0.643 4.993 4.350 -0.001 0.000 0.280 32 T C 0.108 174.797 174.700 -0.019 0.000 0.999 32 T CA -0.512 61.570 62.100 -0.030 0.000 0.983 32 T CB 1.990 70.831 68.868 -0.044 0.000 0.968 32 T HN 0.975 nan 8.240 nan 0.000 0.446 33 V N 3.937 123.796 119.914 -0.093 0.000 2.459 33 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 33 V C -1.169 174.886 176.094 -0.065 0.000 1.029 33 V CA -0.781 61.560 62.300 0.067 0.000 0.874 33 V CB 0.863 32.794 31.823 0.180 0.000 0.985 33 V HN 0.799 nan 8.190 nan 0.000 0.438 34 Y N 2.483 122.996 120.300 0.355 0.000 2.509 34 Y HA 0.530 5.080 4.550 -0.001 0.000 0.341 34 Y C 0.178 176.340 175.900 0.436 0.000 1.038 34 Y CA -0.696 57.599 58.100 0.325 0.000 1.089 34 Y CB 1.626 40.210 38.460 0.206 0.000 1.241 34 Y HN 0.587 nan 8.280 nan 0.000 0.468 35 H N 2.721 122.013 119.070 0.371 0.000 2.481 35 H HA 0.354 4.909 4.556 -0.001 0.000 0.333 35 H C -2.034 173.459 175.328 0.276 0.000 1.066 35 H CA -0.558 55.562 56.048 0.120 0.000 1.209 35 H CB 1.337 31.038 29.762 -0.101 0.000 1.445 35 H HN 0.801 nan 8.280 nan 0.000 0.488 36 Y N 3.980 124.127 120.300 -0.256 0.000 2.480 36 Y HA 0.108 4.658 4.550 -0.001 0.000 0.329 36 Y C -0.519 175.324 175.900 -0.095 0.000 1.127 36 Y CA -0.738 57.307 58.100 -0.092 0.000 1.037 36 Y CB 1.029 39.444 38.460 -0.076 0.000 1.320 36 Y HN 0.859 nan 8.280 nan 0.000 0.446 37 D N 4.352 124.242 120.400 -0.849 0.000 2.697 37 D HA -0.153 4.487 4.640 -0.001 0.000 0.235 37 D C 1.064 177.195 176.300 -0.281 0.000 1.167 37 D CA 2.613 56.279 54.000 -0.557 0.000 0.656 37 D CB -1.099 39.410 40.800 -0.485 0.000 1.025 37 D HN 1.659 nan 8.370 nan 0.000 0.419 38 G N -0.137 108.479 108.800 -0.306 0.000 2.175 38 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.265 38 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.265 38 G C 0.160 174.925 174.900 -0.226 0.000 0.979 38 G CA 1.108 46.105 45.100 -0.171 0.000 0.663 38 G HN 0.883 nan 8.290 nan 0.000 0.533 39 Q N -1.413 118.127 119.800 -0.433 0.000 2.544 39 Q HA 0.732 5.071 4.340 -0.001 0.000 0.291 39 Q C -1.192 174.525 176.000 -0.472 0.000 1.068 39 Q CA -1.305 54.300 55.803 -0.331 0.000 0.785 39 Q CB 1.345 29.945 28.738 -0.229 0.000 1.481 39 Q HN 0.239 nan 8.270 nan 0.000 0.430 40 Y N 0.011 120.282 120.300 -0.049 0.000 2.361 40 Y HA 0.563 5.113 4.550 -0.001 0.000 0.332 40 Y C -0.790 175.090 175.900 -0.033 0.000 1.101 40 Y CA -0.505 57.683 58.100 0.148 0.000 1.137 40 Y CB 1.305 39.926 38.460 0.268 0.000 1.207 40 Y HN 0.458 nan 8.280 nan 0.000 0.463 41 F N 2.981 123.231 119.950 0.499 0.000 2.540 41 F HA 0.490 5.017 4.527 -0.001 0.000 0.317 41 F C -0.950 175.137 175.800 0.477 0.000 1.104 41 F CA -0.971 57.300 58.000 0.450 0.000 0.913 41 F CB 1.673 40.858 39.000 0.307 0.000 1.170 41 F HN 0.213 nan 8.300 nan 0.000 0.450 42 L N 2.805 124.423 121.223 0.660 0.000 2.313 42 L HA 0.679 5.019 4.340 -0.001 0.000 0.283 42 L C -0.466 176.653 176.870 0.416 0.000 1.013 42 L CA -0.005 55.110 54.840 0.458 0.000 0.816 42 L CB 1.575 43.850 42.059 0.360 0.000 1.236 42 L HN 0.525 nan 8.230 nan 0.000 0.419 43 S N 5.699 121.603 115.700 0.341 0.000 2.449 43 S HA 0.787 5.257 4.470 -0.001 0.000 0.310 43 S C -0.999 173.716 174.600 0.192 0.000 1.096 43 S CA -0.564 57.805 58.200 0.283 0.000 1.095 43 S CB 0.519 63.919 63.200 0.333 0.000 1.007 43 S HN 0.632 nan 8.310 nan 0.000 0.474 44 L N 4.082 125.401 121.223 0.159 0.000 2.385 44 L HA 0.607 4.947 4.340 -0.001 0.000 0.273 44 L C -0.277 176.651 176.870 0.097 0.000 0.990 44 L CA -0.465 54.441 54.840 0.110 0.000 0.821 44 L CB 2.121 44.234 42.059 0.090 0.000 1.279 44 L HN 0.641 nan 8.230 nan 0.000 0.412 45 E N 1.885 122.132 120.200 0.078 0.000 2.244 45 E HA 0.323 4.672 4.350 -0.001 0.000 0.266 45 E C -1.132 175.499 176.600 0.053 0.000 0.914 45 E CA -0.759 55.681 56.400 0.067 0.000 0.794 45 E CB 1.473 31.212 29.700 0.065 0.000 1.210 45 E HN 0.498 nan 8.360 nan 0.000 0.414 46 D N 1.237 121.666 120.400 0.047 0.000 2.716 46 D HA -0.178 4.461 4.640 -0.001 0.000 0.239 46 D C -0.809 175.515 176.300 0.040 0.000 1.125 46 D CA 0.802 54.826 54.000 0.040 0.000 0.681 46 D CB -1.385 39.436 40.800 0.035 0.000 1.070 46 D HN 0.312 nan 8.370 nan 0.000 0.432 47 L N 0.260 121.509 121.223 0.044 0.000 2.312 47 L HA 0.489 4.828 4.340 -0.001 0.000 0.281 47 L C 1.814 178.711 176.870 0.045 0.000 1.070 47 L CA -0.460 54.407 54.840 0.044 0.000 0.805 47 L CB 1.231 43.318 42.059 0.047 0.000 1.174 47 L HN 0.098 nan 8.230 nan 0.000 0.434 48 G N 0.913 109.744 108.800 0.053 0.000 2.630 48 G HA2 0.072 4.032 3.960 -0.001 0.000 0.236 48 G HA3 0.072 4.032 3.960 -0.001 0.000 0.236 48 G C 0.999 175.938 174.900 0.065 0.000 1.248 48 G CA 0.110 45.250 45.100 0.068 0.000 0.844 48 G HN 0.825 nan 8.290 nan 0.000 0.588 49 S N 0.006 115.738 115.700 0.053 0.000 2.406 49 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 49 S C 1.765 176.326 174.600 -0.065 0.000 1.020 49 S CA 1.516 59.700 58.200 -0.026 0.000 0.965 49 S CB -0.417 62.730 63.200 -0.088 0.000 0.798 49 S HN 0.705 nan 8.310 nan 0.000 0.488 50 H N 2.366 121.445 119.070 0.016 0.000 2.276 50 H HA -0.014 4.542 4.556 -0.001 0.000 0.301 50 H C 2.886 178.222 175.328 0.013 0.000 1.073 50 H CA 2.145 58.202 56.048 0.014 0.000 1.311 50 H CB -0.881 28.888 29.762 0.011 0.000 1.379 50 H HN 0.661 nan 8.280 nan 0.000 0.494 51 T N -1.339 113.301 114.554 0.144 0.000 2.833 51 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 51 T C 2.293 177.024 174.700 0.051 0.000 1.054 51 T CA 0.989 63.135 62.100 0.078 0.000 1.135 51 T CB -0.601 68.301 68.868 0.058 0.000 0.869 51 T HN 0.395 nan 8.240 nan 0.000 0.466 52 A N 1.542 124.390 122.820 0.047 0.000 1.940 52 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 52 A C 2.306 179.907 177.584 0.027 0.000 1.176 52 A CA 1.943 54.002 52.037 0.036 0.000 0.631 52 A CB -0.752 18.269 19.000 0.034 0.000 0.814 52 A HN 0.530 nan 8.150 nan 0.000 0.446 53 E N -0.613 119.599 120.200 0.020 0.000 2.076 53 E HA 0.051 4.400 4.350 -0.001 0.000 0.190 53 E C 2.146 178.758 176.600 0.020 0.000 0.979 53 E CA 1.036 57.444 56.400 0.015 0.000 0.807 53 E CB -0.636 29.061 29.700 -0.005 0.000 0.761 53 E HN 0.469 nan 8.360 nan 0.000 0.454 54 G N 0.049 108.867 108.800 0.030 0.000 2.440 54 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 54 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 54 G C 1.709 176.613 174.900 0.007 0.000 1.154 54 G CA 1.070 46.185 45.100 0.025 0.000 0.767 54 G HN 0.226 nan 8.290 nan 0.000 0.552 55 V N 0.255 120.170 119.914 0.002 0.000 2.358 55 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 55 V C 2.984 179.033 176.094 -0.074 0.000 1.047 55 V CA 1.322 63.607 62.300 -0.025 0.000 1.035 55 V CB -0.177 31.639 31.823 -0.011 0.000 0.658 55 V HN 0.235 nan 8.190 nan 0.000 0.452 56 V N 0.145 120.025 119.914 -0.057 0.000 2.720 56 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 56 V C 2.492 178.546 176.094 -0.067 0.000 1.082 56 V CA 1.704 63.948 62.300 -0.092 0.000 1.101 56 V CB -0.634 31.213 31.823 0.040 0.000 0.693 56 V HN 0.561 nan 8.190 nan 0.000 0.479 57 A N -0.680 122.126 122.820 -0.024 0.000 1.930 57 A HA -0.059 4.261 4.320 -0.001 0.000 0.215 57 A C 2.327 179.913 177.584 0.003 0.000 1.176 57 A CA 1.428 53.465 52.037 -0.000 0.000 0.632 57 A CB -0.330 18.676 19.000 0.010 0.000 0.819 57 A HN 0.311 nan 8.150 nan 0.000 0.445 58 V N 0.441 120.355 119.914 -0.000 0.000 2.270 58 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 58 V C 2.573 178.722 176.094 0.092 0.000 1.043 58 V CA 1.981 64.308 62.300 0.047 0.000 1.014 58 V CB -0.772 31.066 31.823 0.024 0.000 0.645 58 V HN 0.568 nan 8.190 nan 0.000 0.447 59 L N 0.254 121.452 121.223 -0.041 0.000 2.046 59 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 59 L C 2.712 179.611 176.870 0.048 0.000 1.077 59 L CA 1.513 56.322 54.840 -0.051 0.000 0.747 59 L CB -0.946 40.749 42.059 -0.607 0.000 0.896 59 L HN 0.367 nan 8.230 nan 0.000 0.432 60 A N -0.058 122.752 122.820 -0.017 0.000 2.076 60 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 60 A C 2.103 179.743 177.584 0.093 0.000 1.160 60 A CA 1.545 53.667 52.037 0.141 0.000 0.653 60 A CB -0.439 18.633 19.000 0.120 0.000 0.801 60 A HN 0.489 nan 8.150 nan 0.000 0.455 61 E N -2.275 117.948 120.200 0.039 0.000 2.347 61 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 61 E C 0.688 177.119 176.600 -0.281 0.000 1.008 61 E CA 0.951 57.256 56.400 -0.158 0.000 0.852 61 E CB -0.058 29.461 29.700 -0.302 0.000 0.783 61 E HN 0.896 nan 8.360 nan 0.000 0.505 62 Y N -1.441 118.956 120.300 0.162 0.000 2.423 62 Y HA 0.325 4.875 4.550 -0.001 0.000 0.257 62 Y C 0.917 177.008 175.900 0.319 0.000 1.087 62 Y CA -0.068 58.175 58.100 0.239 0.000 1.258 62 Y CB 1.671 40.273 38.460 0.236 0.000 1.237 62 Y HN -0.042 nan 8.280 nan 0.000 0.517 63 G N -0.641 108.362 108.800 0.338 0.000 2.682 63 G HA2 0.349 4.309 3.960 -0.001 0.000 0.303 63 G HA3 0.349 4.309 3.960 -0.001 0.000 0.303 63 G C -1.700 173.231 174.900 0.053 0.000 1.341 63 G CA -0.965 44.138 45.100 0.004 0.000 0.784 63 G HN -0.110 nan 8.290 nan 0.000 0.497 64 N N 0.500 119.104 118.700 -0.158 0.000 2.335 64 N HA 0.548 5.287 4.740 -0.001 0.000 0.304 64 N C -2.895 172.175 175.510 -0.732 0.000 1.135 64 N CA -1.074 51.826 53.050 -0.251 0.000 0.817 64 N CB 2.599 40.982 38.487 -0.173 0.000 1.294 64 N HN 0.143 nan 8.380 nan 0.000 0.497 65 P HA 0.097 nan 4.420 nan 0.000 0.272 65 P C -0.161 176.873 177.300 -0.443 0.000 1.230 65 P CA -0.005 62.429 63.100 -1.110 0.000 0.788 65 P CB 0.595 31.864 31.700 -0.719 0.000 0.949 66 T N -1.201 113.205 114.554 -0.247 0.000 2.932 66 T HA 0.358 4.707 4.350 -0.001 0.000 0.289 66 T C 1.166 175.841 174.700 -0.042 0.000 1.039 66 T CA -0.121 61.946 62.100 -0.054 0.000 1.024 66 T CB 0.758 69.722 68.868 0.161 0.000 1.090 66 T HN 0.441 nan 8.240 nan 0.000 0.496 67 T N 2.535 117.083 114.554 -0.011 0.000 3.054 67 T HA 0.186 4.535 4.350 -0.001 0.000 0.259 67 T C 0.740 175.417 174.700 -0.037 0.000 1.092 67 T CA 0.075 62.163 62.100 -0.022 0.000 1.121 67 T CB -0.289 68.573 68.868 -0.010 0.000 0.912 67 T HN 0.289 nan 8.240 nan 0.000 0.489 68 L N 3.896 125.089 121.223 -0.051 0.000 2.485 68 L HA 0.278 4.618 4.340 -0.001 0.000 0.275 68 L C 1.209 177.974 176.870 -0.174 0.000 1.207 68 L CA 0.390 55.135 54.840 -0.158 0.000 0.855 68 L CB 0.673 42.531 42.059 -0.334 0.000 1.114 68 L HN 0.437 nan 8.230 nan 0.000 0.485 69 T N -0.333 114.118 114.554 -0.173 0.000 2.918 69 T HA 0.291 4.641 4.350 -0.001 0.000 0.283 69 T C 1.203 175.773 174.700 -0.217 0.000 1.001 69 T CA -0.677 61.345 62.100 -0.129 0.000 1.041 69 T CB 0.841 69.686 68.868 -0.037 0.000 1.028 69 T HN 0.400 nan 8.240 nan 0.000 0.511 70 I N 1.049 121.526 120.570 -0.156 0.000 2.454 70 I HA -0.031 4.138 4.170 -0.001 0.000 0.254 70 I C 1.914 177.896 176.117 -0.226 0.000 1.156 70 I CA 1.066 62.239 61.300 -0.212 0.000 1.433 70 I CB -0.930 37.017 38.000 -0.087 0.000 1.082 70 I HN 0.835 nan 8.210 nan 0.000 0.432 71 Y N 1.160 121.331 120.300 -0.214 0.000 2.200 71 Y HA -0.210 4.339 4.550 -0.001 0.000 0.290 71 Y C 2.693 178.435 175.900 -0.262 0.000 1.137 71 Y CA 2.062 60.041 58.100 -0.202 0.000 1.163 71 Y CB -0.472 37.904 38.460 -0.139 0.000 0.988 71 Y HN 0.117 nan 8.280 nan 0.000 0.518 72 R N 0.114 120.311 120.500 -0.504 0.000 2.075 72 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 72 R C 2.215 178.086 176.300 -0.716 0.000 1.126 72 R CA 1.742 57.489 56.100 -0.589 0.000 0.963 72 R CB -0.391 29.668 30.300 -0.403 0.000 0.858 72 R HN 0.466 nan 8.270 nan 0.000 0.435 73 L N 0.256 121.003 121.223 -0.793 0.000 2.083 73 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 73 L C 2.565 179.018 176.870 -0.695 0.000 1.083 73 L CA 1.430 55.735 54.840 -0.892 0.000 0.752 73 L CB -0.355 40.967 42.059 -1.228 0.000 0.899 73 L HN 0.330 nan 8.230 nan 0.000 0.433 74 Q N -0.625 118.798 119.800 -0.628 0.000 2.096 74 Q HA -0.208 4.132 4.340 -0.001 0.000 0.197 74 Q C 2.084 177.898 176.000 -0.311 0.000 0.964 74 Q CA 1.248 56.864 55.803 -0.312 0.000 0.838 74 Q CB 0.133 28.753 28.738 -0.196 0.000 0.906 74 Q HN 0.307 nan 8.270 nan 0.000 0.444 75 E N -0.346 119.493 120.200 -0.603 0.000 2.086 75 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 75 E C 0.588 176.780 176.600 -0.681 0.000 0.975 75 E CA 1.263 57.200 56.400 -0.771 0.000 0.813 75 E CB 0.153 29.000 29.700 -1.422 0.000 0.768 75 E HN 0.326 nan 8.360 nan 0.000 0.457 76 Y N -1.248 118.884 120.300 -0.280 0.000 2.453 76 Y HA 0.470 5.019 4.550 -0.001 0.000 0.247 76 Y C 1.020 176.954 175.900 0.056 0.000 1.124 76 Y CA 0.076 58.117 58.100 -0.098 0.000 1.243 76 Y CB 0.628 39.040 38.460 -0.079 0.000 1.213 76 Y HN 0.054 nan 8.280 nan 0.000 0.523 77 G N 0.492 109.346 108.800 0.090 0.000 2.532 77 G HA2 0.413 4.372 3.960 -0.001 0.000 0.291 77 G HA3 0.413 4.372 3.960 -0.001 0.000 0.291 77 G C -1.021 174.022 174.900 0.238 0.000 1.349 77 G CA -0.729 44.515 45.100 0.239 0.000 1.038 77 G HN 0.021 nan 8.290 nan 0.000 0.518 78 K N -0.435 120.150 120.400 0.309 0.000 2.413 78 K HA 0.462 4.782 4.320 -0.001 0.000 0.257 78 K C -1.075 175.683 176.600 0.263 0.000 0.946 78 K CA -0.771 55.663 56.287 0.245 0.000 0.823 78 K CB 1.423 34.052 32.500 0.216 0.000 1.109 78 K HN 0.268 nan 8.250 nan 0.000 0.427 79 L N 6.791 128.113 121.223 0.166 0.000 2.361 79 L HA 0.167 4.507 4.340 -0.001 0.000 0.278 79 L C 0.232 177.096 176.870 -0.010 0.000 1.113 79 L CA 0.237 55.078 54.840 0.001 0.000 0.849 79 L CB 0.475 42.524 42.059 -0.017 0.000 1.155 79 L HN 0.812 nan 8.230 nan 0.000 0.452 80 I N 4.123 124.672 120.570 -0.034 0.000 2.899 80 I HA 0.157 4.326 4.170 -0.001 0.000 0.257 80 I C 0.530 176.632 176.117 -0.025 0.000 1.115 80 I CA 0.918 62.225 61.300 0.012 0.000 1.451 80 I CB -0.523 37.547 38.000 0.117 0.000 1.251 80 I HN 0.520 nan 8.210 nan 0.000 0.456 81 M N 1.120 120.691 119.600 -0.049 0.000 2.151 81 M HA 0.246 4.725 4.480 -0.001 0.000 0.290 81 M C -1.027 175.220 176.300 -0.088 0.000 0.965 81 M CA -0.431 54.845 55.300 -0.040 0.000 0.930 81 M CB 2.480 35.082 32.600 0.004 0.000 1.560 81 M HN -0.149 nan 8.290 nan 0.000 0.438 82 D N 2.454 122.817 120.400 -0.062 0.000 2.524 82 D HA 0.419 5.059 4.640 -0.001 0.000 0.222 82 D C 1.094 177.378 176.300 -0.027 0.000 1.142 82 D CA 0.904 54.867 54.000 -0.062 0.000 0.973 82 D CB 0.289 41.067 40.800 -0.037 0.000 1.025 82 D HN 0.928 nan 8.370 nan 0.000 0.519 83 G N 3.941 112.727 108.800 -0.024 0.000 2.175 83 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.244 83 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.244 83 G C 0.512 175.416 174.900 0.007 0.000 0.982 83 G CA 0.311 45.413 45.100 0.002 0.000 0.641 83 G HN 0.577 nan 8.290 nan 0.000 0.527 84 N N -0.411 118.291 118.700 0.003 0.000 2.377 84 N HA 0.616 5.356 4.740 -0.001 0.000 0.259 84 N C 1.462 176.977 175.510 0.009 0.000 1.332 84 N CA 1.075 54.130 53.050 0.009 0.000 0.877 84 N CB 0.055 38.550 38.487 0.015 0.000 1.299 84 N HN 0.605 nan 8.380 nan 0.000 0.501 85 A N 0.486 123.306 122.820 -0.000 0.000 1.865 85 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 85 A C 1.963 179.531 177.584 -0.027 0.000 1.191 85 A CA 1.937 53.968 52.037 -0.009 0.000 0.623 85 A CB -0.871 18.117 19.000 -0.020 0.000 0.826 85 A HN 0.124 nan 8.150 nan 0.000 0.444 86 V N 0.948 120.839 119.914 -0.038 0.000 2.407 86 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 86 V C 2.564 178.646 176.094 -0.020 0.000 1.055 86 V CA 2.476 64.743 62.300 -0.055 0.000 1.049 86 V CB -0.907 30.885 31.823 -0.052 0.000 0.662 86 V HN 0.949 nan 8.190 nan 0.000 0.455 87 E N -0.598 119.604 120.200 0.005 0.000 2.230 87 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 87 E C 1.953 178.590 176.600 0.062 0.000 0.987 87 E CA 1.324 57.739 56.400 0.025 0.000 0.841 87 E CB -0.494 29.217 29.700 0.018 0.000 0.783 87 E HN 0.454 nan 8.360 nan 0.000 0.481 88 T N 1.362 115.958 114.554 0.071 0.000 2.788 88 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 88 T C 1.828 176.661 174.700 0.222 0.000 1.044 88 T CA 1.285 63.464 62.100 0.132 0.000 1.139 88 T CB -0.160 68.765 68.868 0.094 0.000 0.867 88 T HN 0.180 nan 8.240 nan 0.000 0.454 89 I N 0.707 121.359 120.570 0.136 0.000 2.286 89 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 89 I C 2.773 179.051 176.117 0.269 0.000 1.104 89 I CA 0.924 62.321 61.300 0.161 0.000 1.397 89 I CB -0.290 37.648 38.000 -0.103 0.000 1.072 89 I HN 0.132 nan 8.210 nan 0.000 0.417 90 Q N 0.209 120.091 119.800 0.136 0.000 2.167 90 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 90 Q C 2.224 178.290 176.000 0.109 0.000 0.970 90 Q CA 1.378 57.245 55.803 0.107 0.000 0.855 90 Q CB -0.647 28.114 28.738 0.038 0.000 0.911 90 Q HN 0.416 nan 8.270 nan 0.000 0.438 91 T N 0.253 114.873 114.554 0.111 0.000 2.653 91 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 91 T C 1.292 175.926 174.700 -0.110 0.000 1.035 91 T CA 2.040 64.136 62.100 -0.007 0.000 1.154 91 T CB -0.117 68.742 68.868 -0.016 0.000 0.862 91 T HN 0.449 nan 8.240 nan 0.000 0.441 92 H N -1.241 117.873 119.070 0.073 0.000 2.388 92 H HA 0.291 4.847 4.556 -0.001 0.000 0.304 92 H C 1.333 176.527 175.328 -0.223 0.000 1.049 92 H CA 0.729 56.721 56.048 -0.094 0.000 1.371 92 H CB -0.075 29.617 29.762 -0.117 0.000 1.436 92 H HN 0.356 nan 8.280 nan 0.000 0.544 93 F N 0.490 120.497 119.950 0.096 0.000 2.693 93 F HA 0.196 4.723 4.527 -0.001 0.000 0.303 93 F C 1.096 176.892 175.800 -0.006 0.000 1.097 93 F CA -0.314 57.703 58.000 0.028 0.000 1.330 93 F CB 0.435 39.432 39.000 -0.006 0.000 1.067 93 F HN 0.037 nan 8.300 nan 0.000 0.565 94 S N 0.000 115.774 115.700 0.124 0.000 2.498 94 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 94 S CA 0.000 58.233 58.200 0.055 0.000 1.107 94 S CB 0.000 63.223 63.200 0.038 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517