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 1pns_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 2.023 122.593 120.570 0.000 0.000 2.306 4 I HA 0.235 4.405 4.170 0.000 0.000 0.288 4 I C 0.244 176.361 176.117 0.000 0.000 1.036 4 I CA -0.604 60.696 61.300 -0.000 0.000 1.221 4 I CB 0.792 38.791 38.000 -0.001 0.000 1.385 4 I HN 0.165 nan 8.210 nan 0.000 0.472 5 R N 8.049 128.549 120.500 0.000 0.000 2.248 5 R HA 0.462 4.802 4.340 0.000 0.000 0.328 5 R C -0.842 175.458 176.300 0.001 0.000 1.067 5 R CA -0.304 55.797 56.100 0.001 0.000 0.924 5 R CB 0.392 30.693 30.300 0.002 0.000 1.013 5 R HN 0.575 nan 8.270 nan 0.000 0.454 6 I N 3.461 124.032 120.570 0.001 0.000 2.460 6 I HA 0.377 4.547 4.170 0.000 0.000 0.298 6 I C -0.084 176.034 176.117 0.002 0.000 0.989 6 I CA -0.744 60.556 61.300 -0.000 0.000 1.173 6 I CB 1.766 39.765 38.000 -0.001 0.000 1.338 6 I HN 0.407 nan 8.210 nan 0.000 0.456 7 K N 6.408 126.808 120.400 0.001 0.000 2.579 7 K HA 0.568 4.888 4.320 0.000 0.000 0.250 7 K C -1.625 174.975 176.600 0.000 0.000 0.952 7 K CA -0.500 55.790 56.287 0.004 0.000 0.857 7 K CB 1.586 34.089 32.500 0.005 0.000 1.123 7 K HN 0.593 nan 8.250 nan 0.000 0.433 8 L N 5.264 126.490 121.223 0.004 0.000 2.307 8 L HA 0.551 4.891 4.340 0.000 0.000 0.284 8 L C -0.215 176.660 176.870 0.008 0.000 1.023 8 L CA -0.739 54.100 54.840 -0.001 0.000 0.810 8 L CB 1.315 43.373 42.059 -0.002 0.000 1.231 8 L HN 0.572 nan 8.230 nan 0.000 0.423 9 R N 2.432 122.926 120.500 -0.010 0.000 2.621 9 R HA 0.911 5.251 4.340 0.000 0.000 0.292 9 R C -0.769 175.499 176.300 -0.054 0.000 0.969 9 R CA -0.748 55.352 56.100 -0.000 0.000 0.887 9 R CB 2.150 32.447 30.300 -0.005 0.000 1.180 9 R HN 0.624 nan 8.270 nan 0.000 0.450 10 G N 1.017 109.809 108.800 -0.012 0.000 2.660 10 G HA2 0.383 4.343 3.960 0.000 0.000 0.290 10 G HA3 0.383 4.343 3.960 0.000 0.000 0.290 10 G C -0.702 174.254 174.900 0.093 0.000 1.432 10 G CA -0.949 44.098 45.100 -0.089 0.000 0.807 10 G HN 0.545 nan 8.290 nan 0.000 0.485 11 F N -0.833 119.136 119.950 0.030 0.000 2.387 11 F HA 0.165 4.692 4.527 0.000 0.000 0.294 11 F C 1.142 176.894 175.800 -0.080 0.000 1.093 11 F CA -0.076 57.957 58.000 0.055 0.000 1.420 11 F CB 0.764 39.793 39.000 0.049 0.000 1.086 11 F HN 0.186 nan 8.300 nan 0.000 0.531 12 D N 0.468 120.909 120.400 0.068 0.000 2.249 12 D HA -0.020 4.620 4.640 0.000 0.000 0.246 12 D C 0.824 176.999 176.300 -0.210 0.000 1.114 12 D CA -0.120 53.848 54.000 -0.053 0.000 0.854 12 D CB 0.651 41.437 40.800 -0.024 0.000 1.132 12 D HN 0.311 nan 8.370 nan 0.000 0.461 13 H N 3.084 121.927 119.070 -0.379 0.000 2.562 13 H HA 0.094 4.650 4.556 0.000 0.000 0.272 13 H C 0.047 175.309 175.328 -0.111 0.000 1.019 13 H CA 0.410 56.272 56.048 -0.310 0.000 1.160 13 H CB 0.405 30.044 29.762 -0.204 0.000 1.334 13 H HN 0.358 nan 8.280 nan 0.000 0.611 14 K N -0.430 119.659 120.400 -0.518 0.000 2.403 14 K HA 0.030 4.350 4.320 0.000 0.000 0.199 14 K C 1.816 178.298 176.600 -0.196 0.000 1.199 14 K CA 0.539 56.578 56.287 -0.414 0.000 0.924 14 K CB 0.329 32.592 32.500 -0.395 0.000 1.137 14 K HN 0.009 nan 8.250 nan 0.000 0.510 15 T N 1.551 116.015 114.554 -0.150 0.000 3.077 15 T HA 0.061 4.411 4.350 0.000 0.000 0.269 15 T C 1.392 176.046 174.700 -0.076 0.000 1.146 15 T CA 0.716 62.762 62.100 -0.090 0.000 1.091 15 T CB 0.032 68.861 68.868 -0.065 0.000 0.892 15 T HN 0.058 nan 8.240 nan 0.000 0.533 16 L N -0.763 120.409 121.223 -0.085 0.000 2.453 16 L HA 0.183 4.523 4.340 0.000 0.000 0.190 16 L C 2.277 179.122 176.870 -0.042 0.000 1.093 16 L CA 0.424 55.234 54.840 -0.049 0.000 0.834 16 L CB -0.386 41.659 42.059 -0.023 0.000 1.090 16 L HN 0.043 nan 8.230 nan 0.000 0.489 17 D N 0.873 121.241 120.400 -0.054 0.000 2.228 17 D HA -0.174 4.466 4.640 0.000 0.000 0.203 17 D C 1.875 178.150 176.300 -0.041 0.000 0.988 17 D CA 1.455 55.433 54.000 -0.037 0.000 0.864 17 D CB 0.348 41.120 40.800 -0.047 0.000 0.928 17 D HN 0.329 nan 8.370 nan 0.000 0.469 18 A N 0.477 123.262 122.820 -0.058 0.000 1.835 18 A HA -0.095 4.225 4.320 0.000 0.000 0.213 18 A C 2.292 179.855 177.584 -0.034 0.000 1.210 18 A CA 1.587 53.596 52.037 -0.047 0.000 0.605 18 A CB -0.845 18.122 19.000 -0.056 0.000 0.860 18 A HN 0.201 nan 8.150 nan 0.000 0.447 19 S N 0.048 115.726 115.700 -0.037 0.000 2.444 19 S HA -0.197 4.273 4.470 0.000 0.000 0.225 19 S C 2.192 176.780 174.600 -0.021 0.000 1.042 19 S CA 2.494 60.677 58.200 -0.029 0.000 1.132 19 S CB -0.835 62.346 63.200 -0.033 0.000 1.099 19 S HN 1.155 nan 8.310 nan 0.000 0.417 20 A N 0.602 123.412 122.820 -0.017 0.000 2.084 20 A HA -0.211 4.109 4.320 0.000 0.000 0.221 20 A C 2.154 179.733 177.584 -0.007 0.000 1.161 20 A CA 2.079 54.111 52.037 -0.009 0.000 0.653 20 A CB -0.867 18.132 19.000 -0.001 0.000 0.802 20 A HN 0.828 nan 8.150 nan 0.000 0.457 21 Q N -0.466 119.328 119.800 -0.010 0.000 2.245 21 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 21 Q C 1.813 177.808 176.000 -0.008 0.000 0.955 21 Q CA 1.156 56.955 55.803 -0.008 0.000 0.870 21 Q CB -0.045 28.687 28.738 -0.010 0.000 0.945 21 Q HN 0.708 nan 8.270 nan 0.000 0.461 22 K N 0.214 120.607 120.400 -0.012 0.000 2.002 22 K HA -0.145 4.175 4.320 0.000 0.000 0.209 22 K C 1.881 178.476 176.600 -0.008 0.000 1.048 22 K CA 1.300 57.581 56.287 -0.011 0.000 0.930 22 K CB -0.124 32.368 32.500 -0.013 0.000 0.714 22 K HN 0.162 nan 8.250 nan 0.000 0.438 23 I N 0.982 121.547 120.570 -0.008 0.000 2.502 23 I HA -0.244 3.926 4.170 0.000 0.000 0.258 23 I C 2.048 178.163 176.117 -0.004 0.000 1.172 23 I CA 1.158 62.454 61.300 -0.006 0.000 1.430 23 I CB -0.408 37.588 38.000 -0.006 0.000 1.086 23 I HN -0.059 nan 8.210 nan 0.000 0.440 24 V N -0.322 119.590 119.914 -0.003 0.000 2.331 24 V HA -0.153 3.967 4.120 0.000 0.000 0.242 24 V C 2.257 178.350 176.094 -0.002 0.000 1.034 24 V CA 1.393 63.692 62.300 -0.001 0.000 1.027 24 V CB -0.639 31.183 31.823 0.000 0.000 0.667 24 V HN 0.377 nan 8.190 nan 0.000 0.457 25 E N 0.608 120.806 120.200 -0.003 0.000 2.106 25 E HA -0.143 4.207 4.350 0.000 0.000 0.192 25 E C 2.236 178.834 176.600 -0.003 0.000 0.984 25 E CA 1.217 57.616 56.400 -0.003 0.000 0.806 25 E CB -0.286 29.411 29.700 -0.004 0.000 0.750 25 E HN 0.592 nan 8.360 nan 0.000 0.458 26 A N 1.899 124.717 122.820 -0.004 0.000 1.821 26 A HA -0.097 4.223 4.320 0.000 0.000 0.215 26 A C 2.438 180.020 177.584 -0.003 0.000 1.216 26 A CA 1.673 53.708 52.037 -0.004 0.000 0.615 26 A CB -1.087 17.910 19.000 -0.005 0.000 0.862 26 A HN 0.288 nan 8.150 nan 0.000 0.450 27 A N -0.792 122.026 122.820 -0.003 0.000 2.194 27 A HA -0.144 4.176 4.320 0.000 0.000 0.220 27 A C 1.919 179.502 177.584 -0.002 0.000 1.162 27 A CA 1.341 53.376 52.037 -0.002 0.000 0.674 27 A CB -0.573 18.425 19.000 -0.002 0.000 0.789 27 A HN 0.517 nan 8.150 nan 0.000 0.470 28 R N -0.545 119.954 120.500 -0.001 0.000 2.386 28 R HA 0.076 4.416 4.340 0.000 0.000 0.216 28 R C 0.015 176.315 176.300 -0.001 0.000 1.119 28 R CA 0.372 56.472 56.100 -0.001 0.000 1.158 28 R CB -0.087 30.213 30.300 -0.000 0.000 1.057 28 R HN 0.499 nan 8.270 nan 0.000 0.489 29 R N -1.257 119.242 120.500 -0.001 0.000 2.559 29 R HA 0.087 4.428 4.340 0.000 0.000 0.448 29 R C -0.040 176.259 176.300 -0.001 0.000 0.953 29 R CA 0.096 56.196 56.100 -0.001 0.000 1.086 29 R CB 1.020 31.319 30.300 -0.002 0.000 1.491 29 R HN 0.106 nan 8.270 nan 0.000 0.597 30 S N -2.657 113.042 115.700 -0.001 0.000 2.599 30 S HA 0.207 4.677 4.470 0.000 0.000 0.217 30 S C 0.314 174.913 174.600 -0.001 0.000 0.852 30 S CA -0.109 58.091 58.200 -0.001 0.000 1.521 30 S CB 0.744 63.943 63.200 -0.002 0.000 1.269 30 S HN 0.350 nan 8.310 nan 0.000 0.607 31 G N 1.170 109.969 108.800 -0.001 0.000 2.896 31 G HA2 0.777 4.737 3.960 0.000 0.000 0.247 31 G HA3 0.777 4.737 3.960 0.000 0.000 0.247 31 G C 0.307 175.207 174.900 -0.000 0.000 1.187 31 G CA 0.107 45.207 45.100 -0.001 0.000 0.837 31 G HN 0.715 nan 8.290 nan 0.000 0.559 32 A N -0.843 121.977 122.820 0.000 0.000 2.802 32 A HA 0.430 4.751 4.320 0.000 0.000 0.204 32 A C 1.275 178.860 177.584 0.001 0.000 1.677 32 A CA 1.681 53.718 52.037 0.001 0.000 1.023 32 A CB -0.418 18.582 19.000 0.001 0.000 1.619 32 A HN 0.596 nan 8.150 nan 0.000 0.751 33 Q N -1.553 118.248 119.800 0.001 0.000 2.118 33 Q HA 0.436 4.776 4.340 0.000 0.000 0.219 33 Q C -1.181 174.820 176.000 0.002 0.000 0.794 33 Q CA 0.123 55.927 55.803 0.001 0.000 1.035 33 Q CB 0.314 29.053 28.738 0.002 0.000 1.177 33 Q HN 0.713 nan 8.270 nan 0.000 0.478 34 V N 0.167 120.082 119.914 0.002 0.000 3.627 34 V HA -0.260 3.860 4.120 0.000 0.000 0.518 34 V C 0.579 176.675 176.094 0.003 0.000 0.682 34 V CA 1.020 63.321 62.300 0.002 0.000 2.073 34 V CB -0.783 31.042 31.823 0.002 0.000 2.489 34 V HN 0.370 nan 8.190 nan 0.000 0.513 35 S N 2.507 118.210 115.700 0.004 0.000 2.754 35 S HA 0.432 4.902 4.470 0.000 0.000 0.223 35 S C 0.953 175.557 174.600 0.006 0.000 0.951 35 S CA 0.949 59.152 58.200 0.005 0.000 0.954 35 S CB -0.232 62.971 63.200 0.005 0.000 0.780 35 S HN 2.347 nan 8.310 nan 0.000 0.509 36 G N 3.398 112.202 108.800 0.006 0.000 2.797 36 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 36 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 36 G C -2.958 171.947 174.900 0.010 0.000 1.452 36 G CA -1.085 44.020 45.100 0.008 0.000 0.986 36 G HN 0.165 nan 8.290 nan 0.000 0.595 37 P HA 0.256 nan 4.420 nan 0.000 0.267 37 P C 0.790 178.102 177.300 0.019 0.000 1.328 37 P CA -0.015 63.094 63.100 0.014 0.000 0.990 37 P CB -0.280 31.428 31.700 0.014 0.000 1.168 38 I N 3.361 123.942 120.570 0.018 0.000 2.496 38 I HA 0.228 4.398 4.170 0.000 0.000 0.285 38 I C -1.266 174.868 176.117 0.028 0.000 1.080 38 I CA -2.451 58.861 61.300 0.021 0.000 1.404 38 I CB 0.280 38.290 38.000 0.016 0.000 1.403 38 I HN 0.084 nan 8.210 nan 0.000 0.539 39 P HA -0.116 nan 4.420 nan 0.000 0.207 39 P C 0.076 177.401 177.300 0.042 0.000 0.938 39 P CA 0.533 63.660 63.100 0.045 0.000 0.948 39 P CB 0.275 32.002 31.700 0.044 0.000 0.643 40 L N -3.366 117.876 121.223 0.032 0.000 1.161 40 L HA -0.034 4.306 4.340 0.000 0.000 0.421 40 L C -2.425 174.455 176.870 0.018 0.000 1.003 40 L CA -1.152 53.702 54.840 0.024 0.000 1.159 40 L CB -1.240 40.834 42.059 0.026 0.000 1.272 40 L HN 0.245 nan 8.230 nan 0.000 0.727 41 P HA 0.005 nan 4.420 nan 0.000 0.266 41 P C -0.333 176.950 177.300 -0.029 0.000 1.180 41 P CA 0.271 63.363 63.100 -0.014 0.000 0.765 41 P CB 0.383 32.075 31.700 -0.014 0.000 0.806 42 T N 3.329 117.840 114.554 -0.071 0.000 2.875 42 T HA 0.329 4.679 4.350 0.000 0.000 0.284 42 T C 0.422 175.066 174.700 -0.094 0.000 0.995 42 T CA -0.566 61.453 62.100 -0.134 0.000 1.060 42 T CB 0.785 69.469 68.868 -0.307 0.000 0.967 42 T HN 0.272 nan 8.240 nan 0.000 0.476 43 R N 2.165 122.628 120.500 -0.061 0.000 2.246 43 R HA 0.511 4.851 4.340 0.000 0.000 0.332 43 R C -0.942 175.339 176.300 -0.032 0.000 0.974 43 R CA -0.513 55.566 56.100 -0.034 0.000 0.837 43 R CB 1.205 31.504 30.300 -0.003 0.000 1.145 43 R HN 0.373 nan 8.270 nan 0.000 0.467 44 V N 4.572 124.455 119.914 -0.051 0.000 2.481 44 V HA 0.380 4.500 4.120 0.000 0.000 0.286 44 V C 0.339 176.392 176.094 -0.069 0.000 1.042 44 V CA -0.757 61.515 62.300 -0.048 0.000 0.928 44 V CB 1.538 33.326 31.823 -0.057 0.000 0.986 44 V HN 0.549 nan 8.190 nan 0.000 0.462 45 R N 4.315 124.777 120.500 -0.063 0.000 2.310 45 R HA 0.522 4.862 4.340 0.000 0.000 0.324 45 R C -0.595 175.526 176.300 -0.298 0.000 0.955 45 R CA -0.728 55.255 56.100 -0.195 0.000 0.830 45 R CB 1.517 31.753 30.300 -0.108 0.000 1.154 45 R HN 0.536 nan 8.270 nan 0.000 0.458 46 R N 2.622 122.867 120.500 -0.424 0.000 2.428 46 R HA 0.450 4.790 4.340 0.000 0.000 0.294 46 R C -0.382 175.559 176.300 -0.599 0.000 1.000 46 R CA -0.576 55.321 56.100 -0.339 0.000 0.960 46 R CB 0.596 30.728 30.300 -0.280 0.000 1.076 46 R HN 0.360 nan 8.270 nan 0.000 0.475 47 F N 0.155 120.132 119.950 0.044 0.000 2.610 47 F HA 0.254 4.782 4.527 0.000 0.000 0.355 47 F C 0.177 176.048 175.800 0.118 0.000 1.140 47 F CA -0.583 57.475 58.000 0.098 0.000 1.037 47 F CB 1.816 40.921 39.000 0.175 0.000 1.287 47 F HN 0.159 nan 8.300 nan 0.000 0.457 48 T N 3.707 118.376 114.554 0.190 0.000 2.733 48 T HA 0.587 4.938 4.350 0.000 0.000 0.294 48 T C -0.166 174.635 174.700 0.167 0.000 0.956 48 T CA -0.413 61.829 62.100 0.236 0.000 0.987 48 T CB 0.823 69.821 68.868 0.217 0.000 0.920 48 T HN 0.203 nan 8.240 nan 0.000 0.470 49 V N 4.655 124.641 119.914 0.119 0.000 2.680 49 V HA 0.470 4.591 4.120 0.000 0.000 0.309 49 V C 0.347 176.458 176.094 0.030 0.000 1.052 49 V CA -1.156 61.202 62.300 0.096 0.000 0.908 49 V CB 2.070 33.989 31.823 0.160 0.000 1.001 49 V HN 0.806 nan 8.190 nan 0.000 0.431 50 I N 3.280 123.875 120.570 0.041 0.000 2.618 50 I HA 0.131 4.301 4.170 0.000 0.000 0.284 50 I C 1.678 177.813 176.117 0.030 0.000 1.146 50 I CA 0.195 61.511 61.300 0.027 0.000 1.425 50 I CB 0.556 38.580 38.000 0.041 0.000 1.383 50 I HN 0.691 nan 8.210 nan 0.000 0.562 51 R N 3.714 124.217 120.500 0.005 0.000 2.082 51 R HA -0.065 4.275 4.340 0.000 0.000 0.234 51 R C 1.038 177.364 176.300 0.042 0.000 1.136 51 R CA 1.446 57.550 56.100 0.006 0.000 0.935 51 R CB -0.246 30.035 30.300 -0.032 0.000 0.842 51 R HN 0.850 nan 8.270 nan 0.000 0.430 52 G N -0.045 108.793 108.800 0.062 0.000 2.552 52 G HA2 0.436 4.396 3.960 0.000 0.000 0.318 52 G HA3 0.436 4.396 3.960 0.000 0.000 0.318 52 G C -2.378 172.603 174.900 0.134 0.000 1.240 52 G CA -1.194 43.965 45.100 0.099 0.000 1.002 52 G HN 0.045 nan 8.290 nan 0.000 0.493 53 P HA 0.316 nan 4.420 nan 0.000 0.302 53 P C -0.170 177.272 177.300 0.236 0.000 1.307 53 P CA -0.679 62.517 63.100 0.160 0.000 0.754 53 P CB 0.465 32.254 31.700 0.148 0.000 1.298 54 F N 0.534 120.503 119.950 0.032 0.000 1.909 54 F HA -0.324 4.203 4.527 0.000 0.000 0.153 54 F C 1.582 177.347 175.800 -0.058 0.000 0.984 54 F CA 1.889 59.885 58.000 -0.007 0.000 0.600 54 F CB -0.674 38.318 39.000 -0.014 0.000 0.796 54 F HN 0.709 nan 8.300 nan 0.000 0.741 55 K N 3.182 123.362 120.400 -0.366 0.000 2.147 55 K HA -0.348 3.972 4.320 0.000 0.000 0.260 55 K C 0.090 176.624 176.600 -0.111 0.000 1.616 55 K CA 1.020 57.121 56.287 -0.310 0.000 0.716 55 K CB -0.746 31.507 32.500 -0.411 0.000 0.803 55 K HN 1.143 nan 8.250 nan 0.000 0.884 56 H N -0.390 118.669 119.070 -0.018 0.000 2.886 56 H HA -0.107 4.449 4.556 0.000 0.000 0.294 56 H C 1.312 176.628 175.328 -0.020 0.000 1.246 56 H CA 1.606 57.651 56.048 -0.004 0.000 1.142 56 H CB -1.888 27.883 29.762 0.016 0.000 1.358 56 H HN 0.690 nan 8.280 nan 0.000 0.406 57 K N 0.001 120.426 120.400 0.041 0.000 2.277 57 K HA -0.209 4.111 4.320 0.000 0.000 0.206 57 K C 0.494 177.106 176.600 0.020 0.000 1.044 57 K CA 2.327 58.622 56.287 0.013 0.000 0.932 57 K CB 0.045 32.538 32.500 -0.012 0.000 0.726 57 K HN 0.254 nan 8.250 nan 0.000 0.473 58 D N 0.476 120.894 120.400 0.031 0.000 2.491 58 D HA 0.130 4.770 4.640 0.000 0.000 0.228 58 D C 0.302 176.594 176.300 -0.012 0.000 1.183 58 D CA -0.024 53.980 54.000 0.005 0.000 0.827 58 D CB 0.868 41.669 40.800 0.003 0.000 0.989 58 D HN 0.236 nan 8.370 nan 0.000 0.494 59 S N 0.681 116.378 115.700 -0.004 0.000 2.309 59 S HA 0.008 4.479 4.470 0.000 0.000 0.206 59 S C 0.939 175.491 174.600 -0.080 0.000 1.028 59 S CA 0.352 58.529 58.200 -0.038 0.000 0.972 59 S CB 0.459 63.650 63.200 -0.014 0.000 0.961 59 S HN 0.149 nan 8.310 nan 0.000 0.449 60 R N 0.443 120.898 120.500 -0.075 0.000 4.094 60 R HA -0.162 4.178 4.340 0.000 0.000 0.256 60 R C -0.342 175.833 176.300 -0.209 0.000 0.241 60 R CA 1.429 57.451 56.100 -0.131 0.000 0.902 60 R CB -1.259 28.930 30.300 -0.186 0.000 1.047 60 R HN 0.664 nan 8.270 nan 0.000 0.537 61 E N 0.087 120.079 120.200 -0.347 0.000 7.525 61 E HA -0.143 4.207 4.350 0.000 0.000 0.334 61 E C -1.545 174.752 176.600 -0.505 0.000 0.697 61 E CA 0.584 56.727 56.400 -0.427 0.000 1.326 61 E CB -0.715 28.758 29.700 -0.379 0.000 0.925 61 E HN 0.553 nan 8.360 nan 0.000 0.262 62 H N 3.815 122.656 119.070 -0.382 0.000 2.473 62 H HA 0.561 5.117 4.556 0.000 0.000 0.327 62 H C -0.356 174.773 175.328 -0.331 0.000 1.105 62 H CA -0.411 55.457 56.048 -0.300 0.000 1.280 62 H CB 0.827 30.520 29.762 -0.114 0.000 1.450 62 H HN 0.220 nan 8.280 nan 0.000 0.492 63 F N 1.812 121.908 119.950 0.243 0.000 2.518 63 F HA 0.223 4.750 4.527 0.000 0.000 0.323 63 F C -0.464 175.498 175.800 0.270 0.000 1.129 63 F CA -1.053 57.064 58.000 0.195 0.000 0.920 63 F CB 1.964 41.056 39.000 0.152 0.000 1.160 63 F HN 0.598 nan 8.300 nan 0.000 0.440 64 E N 2.926 123.352 120.200 0.376 0.000 2.288 64 E HA 0.555 4.905 4.350 0.000 0.000 0.268 64 E C -1.547 175.166 176.600 0.188 0.000 0.885 64 E CA -0.971 55.585 56.400 0.259 0.000 0.767 64 E CB 2.821 32.586 29.700 0.107 0.000 1.220 64 E HN 0.655 nan 8.360 nan 0.000 0.427 65 L N 3.037 124.370 121.223 0.183 0.000 2.506 65 L HA 0.407 4.747 4.340 0.000 0.000 0.247 65 L C -0.643 176.217 176.870 -0.017 0.000 1.141 65 L CA -0.750 54.095 54.840 0.008 0.000 0.973 65 L CB 0.155 42.240 42.059 0.045 0.000 1.319 65 L HN 0.601 nan 8.230 nan 0.000 0.455 66 R N 1.161 121.666 120.500 0.008 0.000 2.401 66 R HA 0.300 4.640 4.340 0.000 0.000 0.299 66 R C -0.704 175.707 176.300 0.185 0.000 1.064 66 R CA -0.345 55.779 56.100 0.040 0.000 1.000 66 R CB 0.162 30.468 30.300 0.009 0.000 0.973 66 R HN 0.268 nan 8.270 nan 0.000 0.438 67 T N 3.976 118.633 114.554 0.173 0.000 2.767 67 T HA 0.247 4.597 4.350 0.000 0.000 0.284 67 T C -0.373 174.435 174.700 0.180 0.000 0.973 67 T CA -0.583 61.727 62.100 0.350 0.000 0.996 67 T CB 0.573 69.610 68.868 0.282 0.000 0.927 67 T HN 0.509 nan 8.240 nan 0.000 0.456 68 H N 2.869 122.037 119.070 0.163 0.000 2.525 68 H HA 0.498 5.054 4.556 0.000 0.000 0.340 68 H C -0.195 175.174 175.328 0.069 0.000 1.168 68 H CA -1.134 54.978 56.048 0.106 0.000 1.247 68 H CB 1.424 31.259 29.762 0.121 0.000 1.568 68 H HN 0.469 nan 8.280 nan 0.000 0.536 69 N N 1.506 120.306 118.700 0.166 0.000 2.262 69 N HA 0.407 5.147 4.740 0.000 0.000 0.295 69 N C -0.539 175.019 175.510 0.080 0.000 1.161 69 N CA -0.831 52.276 53.050 0.095 0.000 0.767 69 N CB 2.722 41.243 38.487 0.058 0.000 1.499 69 N HN 0.434 nan 8.380 nan 0.000 0.476 70 R N 0.624 121.155 120.500 0.052 0.000 2.774 70 R HA 0.449 4.789 4.340 0.000 0.000 0.272 70 R C 0.050 176.365 176.300 0.025 0.000 1.000 70 R CA -0.676 55.447 56.100 0.039 0.000 0.906 70 R CB 1.623 31.943 30.300 0.034 0.000 1.227 70 R HN 0.413 nan 8.270 nan 0.000 0.468 71 L N 0.539 121.774 121.223 0.020 0.000 2.862 71 L HA 0.246 4.586 4.340 0.000 0.000 0.169 71 L C 1.030 177.906 176.870 0.010 0.000 1.164 71 L CA 0.979 55.828 54.840 0.014 0.000 0.858 71 L CB -0.353 41.714 42.059 0.014 0.000 1.329 71 L HN 0.511 nan 8.230 nan 0.000 0.514 72 V N -0.600 119.320 119.914 0.010 0.000 0.652 72 V HA -0.301 3.819 4.120 0.000 0.000 0.092 72 V C -0.290 175.808 176.094 0.006 0.000 1.294 72 V CA 1.219 63.523 62.300 0.007 0.000 3.220 72 V CB -1.141 30.684 31.823 0.005 0.000 0.454 72 V HN 0.629 nan 8.190 nan 0.000 0.449 73 D N -0.120 120.282 120.400 0.004 0.000 4.874 73 D HA -0.086 4.554 4.640 0.000 0.000 0.228 73 D C -0.932 175.369 176.300 0.002 0.000 1.423 73 D CA 1.167 55.169 54.000 0.003 0.000 1.130 73 D CB -0.494 40.308 40.800 0.004 0.000 0.564 73 D HN 0.753 nan 8.370 nan 0.000 0.272 74 I N 4.390 124.961 120.570 0.001 0.000 2.371 74 I HA 0.355 4.525 4.170 0.000 0.000 0.282 74 I C 0.783 176.900 176.117 0.001 0.000 1.031 74 I CA -0.717 60.583 61.300 0.001 0.000 1.180 74 I CB 0.710 38.710 38.000 -0.000 0.000 1.336 74 I HN 0.252 nan 8.210 nan 0.000 0.467 75 I N 5.757 126.328 120.570 0.001 0.000 2.834 75 I HA 0.220 4.390 4.170 0.000 0.000 0.305 75 I C 0.267 176.384 176.117 0.000 0.000 1.008 75 I CA -0.494 60.806 61.300 0.001 0.000 1.273 75 I CB 0.619 38.620 38.000 0.001 0.000 1.432 75 I HN 0.650 nan 8.210 nan 0.000 0.557 76 N N 2.151 120.851 118.700 0.000 0.000 2.688 76 N HA -0.094 4.646 4.740 0.000 0.000 0.261 76 N C -2.456 173.054 175.510 -0.000 0.000 1.116 76 N CA 0.014 53.064 53.050 0.000 0.000 0.689 76 N CB -1.239 37.248 38.487 0.000 0.000 0.882 76 N HN 0.363 nan 8.380 nan 0.000 0.554 77 P HA 0.169 nan 4.420 nan 0.000 0.276 77 P C -0.559 176.740 177.300 -0.001 0.000 1.243 77 P CA 0.102 63.202 63.100 -0.001 0.000 0.768 77 P CB 0.703 32.403 31.700 -0.001 0.000 0.856 78 N N 4.375 123.075 118.700 -0.001 0.000 2.690 78 N HA 0.092 4.833 4.740 0.000 0.000 0.255 78 N C 1.015 176.524 175.510 -0.001 0.000 1.195 78 N CA -0.551 52.499 53.050 -0.001 0.000 0.790 78 N CB 0.996 39.482 38.487 -0.001 0.000 1.216 78 N HN 0.302 nan 8.380 nan 0.000 0.528 79 R N 0.800 121.299 120.500 -0.002 0.000 2.424 79 R HA -0.329 4.011 4.340 0.000 0.000 0.092 79 R C 1.551 177.850 176.300 -0.002 0.000 0.658 79 R CA 2.226 58.325 56.100 -0.002 0.000 0.220 79 R CB -0.873 29.425 30.300 -0.002 0.000 0.581 79 R HN 0.366 nan 8.270 nan 0.000 0.230 80 K N 0.290 120.689 120.400 -0.002 0.000 2.211 80 K HA -0.048 4.272 4.320 0.000 0.000 0.204 80 K C 1.916 178.515 176.600 -0.002 0.000 1.047 80 K CA 2.169 58.455 56.287 -0.002 0.000 0.935 80 K CB -0.285 32.214 32.500 -0.002 0.000 0.728 80 K HN 0.407 nan 8.250 nan 0.000 0.452 81 T N 0.733 115.285 114.554 -0.002 0.000 2.674 81 T HA -0.066 4.284 4.350 0.000 0.000 0.265 81 T C 1.366 176.065 174.700 -0.003 0.000 1.039 81 T CA 1.483 63.582 62.100 -0.002 0.000 1.150 81 T CB -0.181 68.686 68.868 -0.002 0.000 0.864 81 T HN 0.185 nan 8.240 nan 0.000 0.427 82 I N 1.079 121.647 120.570 -0.003 0.000 3.555 82 I HA 0.029 4.199 4.170 0.000 0.000 0.304 82 I C 1.987 178.102 176.117 -0.004 0.000 1.246 82 I CA 0.701 61.999 61.300 -0.003 0.000 1.220 82 I CB -0.288 37.711 38.000 -0.003 0.000 1.001 82 I HN 0.241 nan 8.210 nan 0.000 0.513 83 E N 0.598 120.796 120.200 -0.004 0.000 2.357 83 E HA -0.016 4.334 4.350 0.000 0.000 0.202 83 E C 1.917 178.515 176.600 -0.004 0.000 0.855 83 E CA 0.257 56.655 56.400 -0.004 0.000 1.048 83 E CB 0.240 29.939 29.700 -0.003 0.000 1.037 83 E HN 0.342 nan 8.360 nan 0.000 0.499 84 Q N 0.091 119.889 119.800 -0.004 0.000 2.369 84 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 84 Q C 1.686 177.683 176.000 -0.005 0.000 0.963 84 Q CA 0.835 56.635 55.803 -0.004 0.000 0.894 84 Q CB 0.374 29.109 28.738 -0.004 0.000 0.965 84 Q HN 0.327 nan 8.270 nan 0.000 0.475 85 L N -1.534 119.686 121.223 -0.005 0.000 2.488 85 L HA 0.074 4.414 4.340 0.000 0.000 0.186 85 L C 2.063 178.929 176.870 -0.007 0.000 1.124 85 L CA -0.116 54.720 54.840 -0.006 0.000 0.838 85 L CB -0.543 41.513 42.059 -0.006 0.000 1.107 85 L HN 0.136 nan 8.230 nan 0.000 0.494 86 M N 0.802 120.398 119.600 -0.006 0.000 2.270 86 M HA -0.276 4.204 4.480 0.000 0.000 0.246 86 M C 0.370 176.666 176.300 -0.007 0.000 1.040 86 M CA 2.079 57.375 55.300 -0.006 0.000 1.037 86 M CB -0.756 31.841 32.600 -0.005 0.000 1.369 86 M HN 0.305 nan 8.290 nan 0.000 0.402 87 T N -0.305 114.245 114.554 -0.007 0.000 3.686 87 T HA 0.514 4.865 4.350 0.000 0.000 0.248 87 T C -0.166 174.529 174.700 -0.008 0.000 1.090 87 T CA -0.353 61.742 62.100 -0.008 0.000 1.659 87 T CB 0.022 68.886 68.868 -0.007 0.000 0.780 87 T HN 0.277 nan 8.240 nan 0.000 0.632 88 L N 1.902 123.119 121.223 -0.009 0.000 3.293 88 L HA 0.239 4.579 4.340 0.000 0.000 0.345 88 L C 0.198 177.061 176.870 -0.011 0.000 1.311 88 L CA -0.596 54.239 54.840 -0.009 0.000 0.846 88 L CB 0.453 42.507 42.059 -0.008 0.000 1.293 88 L HN 0.486 nan 8.230 nan 0.000 0.601 89 D N -0.299 120.094 120.400 -0.013 0.000 2.478 89 D HA 0.394 5.034 4.640 0.000 0.000 0.269 89 D C 0.664 176.955 176.300 -0.016 0.000 1.232 89 D CA -0.337 53.654 54.000 -0.015 0.000 1.059 89 D CB 2.213 43.002 40.800 -0.017 0.000 1.104 89 D HN 0.040 nan 8.370 nan 0.000 0.566 90 L N -2.239 118.973 121.223 -0.019 0.000 1.998 90 L HA 0.127 4.467 4.340 0.000 0.000 0.194 90 L C -1.731 175.125 176.870 -0.022 0.000 1.198 90 L CA -0.624 54.205 54.840 -0.019 0.000 1.134 90 L CB -0.744 41.304 42.059 -0.018 0.000 2.366 90 L HN 0.337 nan 8.230 nan 0.000 0.504 91 P HA 0.044 nan 4.420 nan 0.000 0.267 91 P C -0.164 177.117 177.300 -0.032 0.000 1.200 91 P CA 0.529 63.610 63.100 -0.031 0.000 0.772 91 P CB 1.303 32.980 31.700 -0.038 0.000 0.855 92 T N 0.218 114.754 114.554 -0.030 0.000 3.000 92 T HA 0.122 4.472 4.350 0.000 0.000 0.248 92 T C 1.544 176.219 174.700 -0.041 0.000 1.034 92 T CA 0.785 62.867 62.100 -0.030 0.000 1.060 92 T CB -0.048 68.809 68.868 -0.020 0.000 0.983 92 T HN 0.617 nan 8.240 nan 0.000 0.482 93 G N 1.532 110.307 108.800 -0.042 0.000 3.327 93 G HA2 0.427 4.387 3.960 0.000 0.000 0.240 93 G HA3 0.427 4.387 3.960 0.000 0.000 0.240 93 G C 0.092 174.926 174.900 -0.110 0.000 1.222 93 G CA -0.052 45.014 45.100 -0.057 0.000 0.871 93 G HN 0.318 nan 8.290 nan 0.000 0.525 94 V N -0.603 119.253 119.914 -0.097 0.000 3.046 94 V HA 0.716 4.836 4.120 0.000 0.000 0.316 94 V C -0.673 175.361 176.094 -0.100 0.000 1.104 94 V CA -1.031 61.206 62.300 -0.104 0.000 1.006 94 V CB 2.377 34.160 31.823 -0.068 0.000 1.058 94 V HN 0.192 nan 8.190 nan 0.000 0.440 95 E N 1.877 122.020 120.200 -0.095 0.000 2.406 95 E HA 0.403 4.753 4.350 0.000 0.000 0.297 95 E C -1.930 174.637 176.600 -0.056 0.000 0.917 95 E CA -0.323 56.031 56.400 -0.077 0.000 0.795 95 E CB 1.828 31.469 29.700 -0.098 0.000 1.285 95 E HN 0.638 nan 8.360 nan 0.000 0.400 96 I N 1.811 122.357 120.570 -0.039 0.000 2.918 96 I HA 0.498 4.668 4.170 0.000 0.000 0.316 96 I C 0.100 176.204 176.117 -0.021 0.000 1.001 96 I CA -0.842 60.441 61.300 -0.027 0.000 1.142 96 I CB 1.246 39.233 38.000 -0.021 0.000 1.356 96 I HN 0.316 nan 8.210 nan 0.000 0.524 97 E N 3.462 123.653 120.200 -0.014 0.000 2.307 97 E HA 0.544 4.894 4.350 0.000 0.000 0.280 97 E C -1.333 175.263 176.600 -0.007 0.000 0.900 97 E CA -0.333 56.061 56.400 -0.010 0.000 0.790 97 E CB 2.746 32.441 29.700 -0.008 0.000 1.261 97 E HN 0.437 nan 8.360 nan 0.000 0.405 98 I N 1.234 121.800 120.570 -0.006 0.000 2.608 98 I HA 0.466 4.636 4.170 0.000 0.000 0.295 98 I C -0.243 175.872 176.117 -0.003 0.000 1.049 98 I CA -0.821 60.477 61.300 -0.004 0.000 1.063 98 I CB 2.121 40.118 38.000 -0.005 0.000 1.248 98 I HN 0.106 nan 8.210 nan 0.000 0.424 99 K N 3.468 123.867 120.400 -0.002 0.000 2.723 99 K HA 0.279 4.599 4.320 0.000 0.000 0.229 99 K C -0.488 176.112 176.600 -0.001 0.000 1.022 99 K CA -0.358 55.928 56.287 -0.001 0.000 1.045 99 K CB 2.030 34.530 32.500 -0.000 0.000 1.227 99 K HN 0.698 nan 8.250 nan 0.000 0.516 100 T N 0.000 114.553 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658