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 2i2t_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N -0.186 108.614 108.800 0.000 0.000 2.225 7 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.267 7 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.267 7 G C 0.168 175.068 174.900 0.000 0.000 1.024 7 G CA 1.253 46.353 45.100 -0.000 0.000 0.784 7 G HN 1.444 nan 8.290 nan 0.000 0.507 8 S N -1.302 114.398 115.700 0.000 0.000 2.521 8 S HA 0.904 5.374 4.470 -0.000 0.000 0.295 8 S C 0.158 174.758 174.600 -0.000 0.000 1.098 8 S CA 0.498 58.698 58.200 0.000 0.000 0.999 8 S CB 2.855 66.055 63.200 0.000 0.000 1.034 8 S HN 1.291 nan 8.310 nan 0.000 0.483 9 T N 2.203 116.757 114.554 -0.000 0.000 2.629 9 T HA 0.353 4.703 4.350 -0.000 0.000 0.235 9 T C -1.581 173.119 174.700 -0.000 0.000 2.127 9 T CA -0.300 61.799 62.100 -0.000 0.000 0.919 9 T CB -0.596 68.272 68.868 -0.000 0.000 2.313 9 T HN 0.794 nan 8.240 nan 0.000 0.354 10 R N 0.478 120.978 120.500 -0.000 0.000 3.618 10 R HA 0.144 4.484 4.340 -0.000 0.000 0.580 10 R C -0.734 175.565 176.300 -0.000 0.000 0.243 10 R CA 1.090 57.189 56.100 -0.000 0.000 1.793 10 R CB -1.257 29.043 30.300 -0.000 0.000 0.969 10 R HN 1.106 nan 8.270 nan 0.000 0.583 11 N N -2.090 116.610 118.700 -0.000 0.000 5.240 11 N HA 0.251 4.991 4.740 -0.000 0.000 0.179 11 N C -0.358 175.151 175.510 -0.001 0.000 1.071 11 N CA 0.529 53.579 53.050 -0.000 0.000 0.951 11 N CB 0.583 39.070 38.487 -0.000 0.000 1.566 11 N HN 0.767 nan 8.380 nan 0.000 0.633 12 G N 1.243 110.043 108.800 -0.001 0.000 2.527 12 G HA2 0.408 4.368 3.960 -0.000 0.000 0.279 12 G HA3 0.408 4.368 3.960 -0.000 0.000 0.279 12 G C 0.243 175.142 174.900 -0.001 0.000 1.374 12 G CA 0.440 45.540 45.100 -0.001 0.000 1.053 12 G HN 0.668 nan 8.290 nan 0.000 0.539 13 R N -2.123 118.376 120.500 -0.001 0.000 3.228 13 R HA 0.378 4.718 4.340 -0.000 0.000 0.229 13 R C 1.462 177.762 176.300 -0.001 0.000 1.583 13 R CA -0.246 55.853 56.100 -0.001 0.000 1.035 13 R CB -0.144 30.155 30.300 -0.002 0.000 1.696 13 R HN 0.449 nan 8.270 nan 0.000 0.523 14 D N 0.212 120.612 120.400 -0.001 0.000 2.435 14 D HA -0.184 4.456 4.640 -0.000 0.000 0.206 14 D C 0.078 176.377 176.300 -0.000 0.000 1.055 14 D CA 2.833 56.833 54.000 -0.000 0.000 0.908 14 D CB -0.268 40.532 40.800 -0.000 0.000 1.151 14 D HN 0.436 nan 8.370 nan 0.000 0.479 15 S N -0.274 115.425 115.700 -0.001 0.000 3.521 15 S HA -0.241 4.229 4.470 -0.000 0.000 0.328 15 S C 0.810 175.410 174.600 0.000 0.000 1.165 15 S CA 0.726 58.925 58.200 -0.002 0.000 0.941 15 S CB -1.040 62.159 63.200 -0.002 0.000 0.951 15 S HN 0.333 nan 8.310 nan 0.000 0.539 16 E N 0.485 120.686 120.200 0.001 0.000 2.831 16 E HA -0.386 3.964 4.350 -0.000 0.000 0.227 16 E C 0.861 177.464 176.600 0.004 0.000 0.895 16 E CA 2.069 58.471 56.400 0.003 0.000 1.313 16 E CB -1.503 28.200 29.700 0.004 0.000 1.338 16 E HN 2.033 nan 8.360 nan 0.000 0.485 17 A N 1.550 124.373 122.820 0.005 0.000 1.574 17 A HA 0.011 4.331 4.320 -0.000 0.000 0.304 17 A C 0.151 177.742 177.584 0.011 0.000 0.927 17 A CA 1.698 53.739 52.037 0.007 0.000 0.514 17 A CB -0.867 18.137 19.000 0.006 0.000 1.812 17 A HN 0.566 nan 8.150 nan 0.000 0.245 18 K N 0.294 120.703 120.400 0.015 0.000 3.533 18 K HA 0.479 4.799 4.320 -0.000 0.000 0.377 18 K C -1.075 175.544 176.600 0.031 0.000 1.081 18 K CA -0.198 56.101 56.287 0.021 0.000 0.823 18 K CB 0.200 32.708 32.500 0.013 0.000 1.496 18 K HN 1.035 nan 8.250 nan 0.000 0.480 19 R N 1.400 121.924 120.500 0.040 0.000 2.389 19 R HA 0.408 4.748 4.340 -0.000 0.000 0.295 19 R C 0.308 176.623 176.300 0.025 0.000 1.075 19 R CA 0.031 56.166 56.100 0.058 0.000 1.005 19 R CB -0.033 30.317 30.300 0.083 0.000 0.987 19 R HN 0.468 nan 8.270 nan 0.000 0.452 20 L N 0.780 122.016 121.223 0.021 0.000 3.016 20 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 20 L C 0.787 177.675 176.870 0.030 0.000 1.182 20 L CA -0.181 54.683 54.840 0.040 0.000 0.997 20 L CB 0.999 43.087 42.059 0.048 0.000 1.354 20 L HN 0.876 nan 8.230 nan 0.000 0.569 21 G N 1.241 109.963 108.800 -0.130 0.000 4.632 21 G HA2 0.399 4.359 3.960 -0.000 0.000 0.244 21 G HA3 0.399 4.359 3.960 -0.000 0.000 0.244 21 G C -0.123 174.364 174.900 -0.688 0.000 1.070 21 G CA -0.231 44.591 45.100 -0.464 0.000 0.791 21 G HN -0.047 nan 8.290 nan 0.000 0.544 22 V N -0.276 119.189 119.914 -0.747 0.000 2.763 22 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 22 V C 0.677 176.521 176.094 -0.417 0.000 1.059 22 V CA -0.389 61.682 62.300 -0.382 0.000 1.138 22 V CB 0.726 32.394 31.823 -0.259 0.000 0.940 22 V HN 1.331 nan 8.190 nan 0.000 0.489 23 K N 2.384 122.768 120.400 -0.026 0.000 1.497 23 K HA -0.259 4.061 4.320 -0.000 0.000 0.694 23 K C -0.042 176.623 176.600 0.109 0.000 1.790 23 K CA 1.267 57.605 56.287 0.085 0.000 1.194 23 K CB -0.685 31.853 32.500 0.063 0.000 2.108 23 K HN 1.550 nan 8.250 nan 0.000 0.560 24 R N 0.815 121.418 120.500 0.172 0.000 2.480 24 R HA 0.370 4.710 4.340 -0.000 0.000 0.303 24 R C -0.569 175.967 176.300 0.393 0.000 0.985 24 R CA 0.664 56.887 56.100 0.205 0.000 1.051 24 R CB -0.181 30.209 30.300 0.151 0.000 0.935 24 R HN 0.389 nan 8.270 nan 0.000 0.410 25 F N 0.371 120.357 119.950 0.061 0.000 2.661 25 F HA 0.468 4.995 4.527 -0.000 0.000 0.347 25 F C 1.771 177.591 175.800 0.033 0.000 1.086 25 F CA -1.293 56.736 58.000 0.047 0.000 1.016 25 F CB 2.054 41.084 39.000 0.050 0.000 1.368 25 F HN 0.676 nan 8.300 nan 0.000 0.505 26 G N -0.025 108.820 108.800 0.075 0.000 2.448 26 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 26 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 26 G C 0.794 175.743 174.900 0.083 0.000 1.127 26 G CA 0.450 45.567 45.100 0.028 0.000 0.766 26 G HN 1.177 nan 8.290 nan 0.000 0.552 27 G N 0.355 109.247 108.800 0.153 0.000 2.269 27 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.237 27 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.237 27 G C 0.135 175.077 174.900 0.071 0.000 0.761 27 G CA 0.534 45.712 45.100 0.130 0.000 1.141 27 G HN 0.629 nan 8.290 nan 0.000 0.319 28 E N 0.988 121.219 120.200 0.052 0.000 2.563 28 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 28 E C 1.982 178.597 176.600 0.026 0.000 1.391 28 E CA 0.210 56.625 56.400 0.026 0.000 1.079 28 E CB -0.001 29.704 29.700 0.009 0.000 0.984 28 E HN 0.298 nan 8.360 nan 0.000 0.563 29 S N -0.929 114.782 115.700 0.019 0.000 2.441 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.242 29 S C 0.698 175.317 174.600 0.032 0.000 1.018 29 S CA 1.112 59.330 58.200 0.031 0.000 0.988 29 S CB -0.077 63.139 63.200 0.026 0.000 0.778 29 S HN 0.367 nan 8.310 nan 0.000 0.498 30 V N 1.325 121.226 119.914 -0.022 0.000 4.877 30 V HA 0.259 4.379 4.120 -0.000 0.000 0.465 30 V C -0.526 175.458 176.094 -0.185 0.000 1.436 30 V CA -0.352 61.874 62.300 -0.123 0.000 2.375 30 V CB -0.345 31.356 31.823 -0.203 0.000 0.492 30 V HN 0.224 nan 8.190 nan 0.000 0.500 31 L N 1.725 122.895 121.223 -0.089 0.000 2.425 31 L HA 0.464 4.804 4.340 -0.000 0.000 0.225 31 L C 2.045 178.846 176.870 -0.115 0.000 1.222 31 L CA 0.853 55.655 54.840 -0.064 0.000 0.832 31 L CB 0.284 42.359 42.059 0.027 0.000 1.238 31 L HN 0.523 nan 8.230 nan 0.000 0.533 32 A N -0.543 122.240 122.820 -0.062 0.000 1.843 32 A HA 0.303 4.623 4.320 -0.000 0.000 0.213 32 A C 1.569 179.128 177.584 -0.041 0.000 1.239 32 A CA 1.416 53.413 52.037 -0.067 0.000 0.606 32 A CB -0.953 18.028 19.000 -0.031 0.000 0.903 32 A HN 1.067 nan 8.150 nan 0.000 0.455 33 G N -1.713 107.079 108.800 -0.013 0.000 4.890 33 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.221 33 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.221 33 G C 0.568 175.465 174.900 -0.004 0.000 1.472 33 G CA 0.973 46.056 45.100 -0.028 0.000 0.962 33 G HN 1.998 nan 8.290 nan 0.000 0.671 34 S N 0.108 115.807 115.700 -0.001 0.000 2.673 34 S HA 0.680 5.150 4.470 -0.000 0.000 0.256 34 S C 1.078 175.687 174.600 0.016 0.000 1.141 34 S CA 0.058 58.276 58.200 0.030 0.000 1.109 34 S CB 0.591 63.823 63.200 0.053 0.000 1.101 34 S HN 0.537 nan 8.310 nan 0.000 0.471 35 I N 3.653 124.232 120.570 0.015 0.000 2.188 35 I HA 0.076 4.246 4.170 -0.000 0.000 0.237 35 I C 0.778 176.902 176.117 0.012 0.000 1.073 35 I CA 0.463 61.767 61.300 0.007 0.000 1.359 35 I CB -0.203 37.798 38.000 0.003 0.000 1.083 35 I HN 0.729 nan 8.210 nan 0.000 0.412 36 I N 2.386 122.965 120.570 0.015 0.000 2.732 36 I HA -0.240 3.930 4.170 -0.000 0.000 0.126 36 I C 0.432 176.560 176.117 0.017 0.000 0.882 36 I CA -0.183 61.126 61.300 0.014 0.000 2.786 36 I CB -1.195 36.815 38.000 0.016 0.000 0.554 36 I HN 0.003 nan 8.210 nan 0.000 0.352 37 V N 6.266 126.192 119.914 0.021 0.000 3.923 37 V HA 0.011 4.131 4.120 -0.000 0.000 0.292 37 V C 1.724 177.858 176.094 0.067 0.000 1.070 37 V CA 0.251 62.577 62.300 0.043 0.000 1.103 37 V CB 0.445 32.279 31.823 0.019 0.000 1.175 37 V HN 0.913 nan 8.190 nan 0.000 0.471 38 R N -1.086 119.503 120.500 0.149 0.000 2.299 38 R HA -0.254 4.086 4.340 -0.000 0.000 0.153 38 R C 1.068 177.363 176.300 -0.009 0.000 0.885 38 R CA 1.822 58.000 56.100 0.131 0.000 1.883 38 R CB -2.040 28.283 30.300 0.038 0.000 0.864 38 R HN 1.011 nan 8.270 nan 0.000 0.666 39 Q N 3.221 122.996 119.800 -0.042 0.000 2.256 39 Q HA 0.025 4.365 4.340 -0.000 0.000 0.281 39 Q C 1.030 176.837 176.000 -0.322 0.000 1.162 39 Q CA 1.152 56.868 55.803 -0.146 0.000 0.943 39 Q CB 0.484 29.176 28.738 -0.076 0.000 1.195 39 Q HN 0.537 nan 8.270 nan 0.000 0.403 40 R N 3.251 123.445 120.500 -0.509 0.000 2.221 40 R HA 0.149 4.489 4.340 -0.000 0.000 0.195 40 R C 1.144 176.864 176.300 -0.966 0.000 0.956 40 R CA 0.960 56.610 56.100 -0.750 0.000 1.064 40 R CB 0.200 30.069 30.300 -0.719 0.000 1.049 40 R HN 0.630 nan 8.270 nan 0.000 0.534 41 G N -0.838 107.681 108.800 -0.469 0.000 3.079 41 G HA2 0.038 3.998 3.960 -0.000 0.000 0.233 41 G HA3 0.038 3.998 3.960 -0.000 0.000 0.233 41 G C 0.814 175.705 174.900 -0.015 0.000 1.062 41 G CA 0.032 45.052 45.100 -0.133 0.000 0.809 41 G HN 0.209 nan 8.290 nan 0.000 0.535 42 T N 0.982 115.490 114.554 -0.077 0.000 2.881 42 T HA 0.081 4.431 4.350 -0.000 0.000 0.270 42 T C 0.516 175.232 174.700 0.027 0.000 1.068 42 T CA 0.981 63.075 62.100 -0.009 0.000 1.131 42 T CB 0.027 68.884 68.868 -0.018 0.000 0.871 42 T HN 0.011 nan 8.240 nan 0.000 0.479 43 K N 0.094 120.475 120.400 -0.032 0.000 2.550 43 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 43 K C -1.638 174.885 176.600 -0.128 0.000 0.943 43 K CA -0.528 55.764 56.287 0.008 0.000 0.806 43 K CB 1.794 34.320 32.500 0.043 0.000 1.289 43 K HN 0.039 nan 8.250 nan 0.000 0.435 44 F N 2.229 122.047 119.950 -0.221 0.000 2.507 44 F HA 0.306 4.833 4.527 0.000 0.000 0.327 44 F C 0.970 176.704 175.800 -0.110 0.000 1.068 44 F CA -0.489 57.320 58.000 -0.317 0.000 0.965 44 F CB 1.003 39.346 39.000 -1.095 0.000 1.192 44 F HN 0.433 nan 8.300 nan 0.000 0.476 45 H N 1.548 120.667 119.070 0.083 0.000 2.683 45 H HA 0.747 5.303 4.556 -0.000 0.000 0.339 45 H C -0.859 174.629 175.328 0.266 0.000 1.081 45 H CA -0.881 55.242 56.048 0.125 0.000 1.432 45 H CB 0.333 30.144 29.762 0.081 0.000 1.462 45 H HN 0.711 nan 8.280 nan 0.000 0.557 46 A N 1.639 124.596 122.820 0.228 0.000 2.597 46 A HA 0.615 4.935 4.320 -0.000 0.000 0.292 46 A C 0.415 178.058 177.584 0.097 0.000 1.057 46 A CA -0.067 52.079 52.037 0.182 0.000 0.674 46 A CB 0.920 20.099 19.000 0.297 0.000 1.278 46 A HN 1.525 nan 8.150 nan 0.000 0.416 47 G N 0.048 108.879 108.800 0.052 0.000 2.601 47 G HA2 0.244 4.204 3.960 -0.000 0.000 0.261 47 G HA3 0.244 4.204 3.960 -0.000 0.000 0.261 47 G C 1.044 175.967 174.900 0.037 0.000 1.289 47 G CA 0.789 45.907 45.100 0.030 0.000 0.920 47 G HN 2.433 nan 8.290 nan 0.000 0.571 48 A N 0.927 123.767 122.820 0.034 0.000 2.142 48 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 48 A C 0.982 178.604 177.584 0.063 0.000 1.344 48 A CA 1.623 53.684 52.037 0.041 0.000 1.045 48 A CB -1.254 17.769 19.000 0.039 0.000 0.784 48 A HN 1.772 nan 8.150 nan 0.000 0.509 49 N N -1.456 117.286 118.700 0.070 0.000 2.636 49 N HA 0.438 5.178 4.740 -0.000 0.000 0.261 49 N C -0.540 175.031 175.510 0.102 0.000 1.195 49 N CA 0.152 53.270 53.050 0.113 0.000 0.902 49 N CB 1.531 40.090 38.487 0.120 0.000 1.627 49 N HN 0.236 nan 8.380 nan 0.000 0.491 50 V N -1.321 118.647 119.914 0.091 0.000 6.511 50 V HA 0.499 4.619 4.120 -0.000 0.000 0.063 50 V C 1.552 177.654 176.094 0.013 0.000 0.839 50 V CA 0.477 62.837 62.300 0.101 0.000 0.935 50 V CB -1.111 30.758 31.823 0.077 0.000 1.655 50 V HN 1.008 nan 8.190 nan 0.000 0.643 51 G N 0.178 108.836 108.800 -0.235 0.000 5.218 51 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.342 51 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.342 51 G C 1.642 176.463 174.900 -0.132 0.000 1.391 51 G CA 2.243 47.157 45.100 -0.310 0.000 1.096 51 G HN 2.539 nan 8.290 nan 0.000 0.831 52 C N 1.952 121.229 119.300 -0.039 0.000 3.630 52 C HA 0.192 4.652 4.460 -0.000 0.000 0.297 52 C C 1.585 176.524 174.990 -0.085 0.000 1.219 52 C CA 0.529 59.465 59.018 -0.137 0.000 2.284 52 C CB -2.091 25.353 27.740 -0.493 0.000 1.430 52 C HN 2.452 nan 8.230 nan 0.000 0.573 53 G N 2.852 111.652 108.800 0.001 0.000 2.785 53 G HA2 0.238 4.198 3.960 -0.000 0.000 0.256 53 G HA3 0.238 4.198 3.960 -0.000 0.000 0.256 53 G C 0.860 175.694 174.900 -0.109 0.000 1.248 53 G CA 0.162 45.252 45.100 -0.017 0.000 0.914 53 G HN 0.969 nan 8.290 nan 0.000 0.580 54 R N 0.111 120.541 120.500 -0.117 0.000 2.113 54 R HA -0.142 4.198 4.340 -0.000 0.000 0.244 54 R C 1.641 177.719 176.300 -0.370 0.000 1.142 54 R CA 1.749 57.734 56.100 -0.192 0.000 0.953 54 R CB -0.295 29.929 30.300 -0.127 0.000 0.860 54 R HN 0.727 nan 8.270 nan 0.000 0.438 55 D N 0.514 120.749 120.400 -0.274 0.000 2.504 55 D HA -0.083 4.557 4.640 -0.000 0.000 0.243 55 D C -0.351 175.799 176.300 -0.249 0.000 1.203 55 D CA 0.009 53.827 54.000 -0.303 0.000 0.847 55 D CB -0.367 40.353 40.800 -0.132 0.000 0.973 55 D HN 0.342 nan 8.370 nan 0.000 0.490 56 H N -1.485 117.535 119.070 -0.083 0.000 2.822 56 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 56 H C -0.389 174.880 175.328 -0.098 0.000 1.151 56 H CA 1.165 57.140 56.048 -0.122 0.000 1.151 56 H CB -2.737 26.941 29.762 -0.139 0.000 1.343 56 H HN 0.218 nan 8.280 nan 0.000 0.382 57 T N 3.811 118.368 114.554 0.005 0.000 2.750 57 T HA 0.111 4.461 4.350 -0.000 0.000 0.286 57 T C 1.187 175.905 174.700 0.029 0.000 0.911 57 T CA -0.723 61.383 62.100 0.009 0.000 1.130 57 T CB 0.431 69.296 68.868 -0.006 0.000 0.873 57 T HN 0.125 nan 8.240 nan 0.000 0.536 58 L N 5.724 126.959 121.223 0.020 0.000 2.838 58 L HA -0.000 4.340 4.340 -0.000 0.000 0.287 58 L C 1.236 178.162 176.870 0.094 0.000 1.124 58 L CA 0.486 55.352 54.840 0.043 0.000 1.091 58 L CB -1.856 40.203 42.059 0.000 0.000 1.448 58 L HN 0.700 nan 8.230 nan 0.000 0.455 59 F N 4.569 124.500 119.950 -0.031 0.000 2.048 59 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 59 F C 1.316 177.110 175.800 -0.011 0.000 1.221 59 F CA 1.837 59.826 58.000 -0.020 0.000 1.214 59 F CB 0.224 39.214 39.000 -0.017 0.000 0.941 59 F HN 0.636 nan 8.300 nan 0.000 0.531 60 A N 0.189 123.337 122.820 0.547 0.000 2.908 60 A HA 0.016 4.336 4.320 -0.000 0.000 0.462 60 A C 0.264 178.098 177.584 0.417 0.000 0.888 60 A CA 0.207 52.424 52.037 0.299 0.000 0.575 60 A CB -1.900 17.133 19.000 0.056 0.000 2.534 60 A HN 0.511 nan 8.150 nan 0.000 0.420 61 K N 1.499 122.195 120.400 0.494 0.000 3.045 61 K HA 0.622 4.942 4.320 -0.000 0.000 0.355 61 K C 1.465 178.193 176.600 0.212 0.000 1.033 61 K CA 0.675 57.210 56.287 0.413 0.000 1.253 61 K CB -0.180 32.421 32.500 0.168 0.000 1.198 61 K HN 2.019 nan 8.250 nan 0.000 0.487 62 A N 2.629 125.532 122.820 0.138 0.000 2.600 62 A HA -0.078 4.242 4.320 -0.000 0.000 0.244 62 A C -0.506 177.124 177.584 0.077 0.000 1.016 62 A CA 0.380 52.471 52.037 0.090 0.000 0.778 62 A CB -1.102 17.936 19.000 0.064 0.000 0.920 62 A HN 0.566 nan 8.150 nan 0.000 0.513 63 D N 1.732 122.170 120.400 0.063 0.000 2.601 63 D HA 0.331 4.971 4.640 -0.000 0.000 0.229 63 D C 0.446 176.778 176.300 0.054 0.000 1.140 63 D CA 1.185 55.218 54.000 0.054 0.000 0.862 63 D CB 0.349 41.173 40.800 0.041 0.000 1.192 63 D HN 1.336 nan 8.370 nan 0.000 0.480 64 G N 0.412 109.249 108.800 0.062 0.000 2.350 64 G HA2 0.079 4.039 3.960 -0.000 0.000 0.304 64 G HA3 0.079 4.039 3.960 -0.000 0.000 0.304 64 G C -0.873 174.077 174.900 0.084 0.000 1.421 64 G CA -1.110 44.029 45.100 0.064 0.000 0.934 64 G HN 0.420 nan 8.290 nan 0.000 0.632 65 K N -0.534 119.916 120.400 0.084 0.000 2.542 65 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 65 K C 0.449 177.106 176.600 0.095 0.000 0.963 65 K CA 0.070 56.421 56.287 0.107 0.000 0.975 65 K CB 0.813 33.365 32.500 0.088 0.000 0.901 65 K HN 0.410 nan 8.250 nan 0.000 0.506 66 V N 2.047 122.027 119.914 0.110 0.000 2.713 66 V HA 0.144 4.264 4.120 -0.000 0.000 0.307 66 V C 1.003 177.144 176.094 0.078 0.000 1.052 66 V CA -0.584 61.750 62.300 0.057 0.000 0.967 66 V CB 1.637 33.475 31.823 0.024 0.000 1.019 66 V HN 0.737 nan 8.190 nan 0.000 0.459 67 K N 1.913 122.336 120.400 0.038 0.000 2.274 67 K HA 0.404 4.724 4.320 -0.000 0.000 0.219 67 K C -0.354 176.373 176.600 0.212 0.000 1.058 67 K CA 0.045 56.387 56.287 0.091 0.000 0.920 67 K CB -0.047 32.483 32.500 0.051 0.000 1.124 67 K HN 0.380 nan 8.250 nan 0.000 0.464 68 F N 0.831 120.808 119.950 0.045 0.000 2.173 68 F HA -0.205 4.322 4.527 -0.000 0.000 0.477 68 F C 0.250 176.084 175.800 0.057 0.000 1.237 68 F CA 0.531 58.561 58.000 0.050 0.000 1.543 68 F CB -0.809 38.201 39.000 0.017 0.000 2.432 68 F HN 0.327 nan 8.300 nan 0.000 0.736 69 E N 0.475 120.831 120.200 0.258 0.000 3.846 69 E HA 0.862 5.212 4.350 -0.000 0.000 0.262 69 E C -0.861 175.852 176.600 0.188 0.000 0.786 69 E CA -0.631 55.875 56.400 0.176 0.000 1.620 69 E CB 1.774 31.531 29.700 0.095 0.000 1.928 69 E HN 0.364 nan 8.360 nan 0.000 0.410 70 V N 1.077 121.077 119.914 0.143 0.000 3.069 70 V HA 0.162 4.282 4.120 -0.000 0.000 0.242 70 V C -1.765 174.358 176.094 0.048 0.000 1.740 70 V CA -0.247 62.144 62.300 0.151 0.000 0.854 70 V CB 0.923 32.813 31.823 0.112 0.000 1.173 70 V HN 0.495 nan 8.190 nan 0.000 0.504 71 K N 3.554 123.956 120.400 0.003 0.000 2.041 71 K HA 0.907 5.227 4.320 -0.000 0.000 0.277 71 K C 1.321 177.871 176.600 -0.083 0.000 0.965 71 K CA 0.389 56.593 56.287 -0.138 0.000 1.138 71 K CB -0.224 32.037 32.500 -0.398 0.000 3.194 71 K HN 0.784 nan 8.250 nan 0.000 1.085 72 G N 1.680 110.388 108.800 -0.154 0.000 2.203 72 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.178 72 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.178 72 G C -1.618 173.267 174.900 -0.024 0.000 1.480 72 G CA 0.496 45.544 45.100 -0.087 0.000 0.966 72 G HN 0.439 nan 8.290 nan 0.000 0.424 73 P HA -0.129 nan 4.420 nan 0.000 0.038 73 P C -0.064 177.234 177.300 -0.004 0.000 0.614 73 P CA 1.189 64.278 63.100 -0.019 0.000 1.005 73 P CB -0.823 30.850 31.700 -0.046 0.000 1.791 74 K N 1.493 121.894 120.400 0.002 0.000 4.868 74 K HA -0.336 3.984 4.320 -0.000 0.000 0.324 74 K C 0.774 177.391 176.600 0.028 0.000 0.971 74 K CA 0.610 56.903 56.287 0.010 0.000 1.034 74 K CB -1.201 31.304 32.500 0.007 0.000 1.672 74 K HN 0.381 nan 8.250 nan 0.000 0.426 75 N N 0.836 119.558 118.700 0.037 0.000 3.084 75 N HA -0.293 4.447 4.740 -0.000 0.000 0.197 75 N C -1.308 174.274 175.510 0.119 0.000 0.452 75 N CA 2.452 55.539 53.050 0.062 0.000 1.891 75 N CB -0.522 37.997 38.487 0.053 0.000 1.456 75 N HN 0.795 nan 8.380 nan 0.000 0.380 76 R N 0.735 121.302 120.500 0.112 0.000 1.238 76 R HA -0.138 4.202 4.340 -0.000 0.000 0.414 76 R C 0.804 177.253 176.300 0.248 0.000 1.344 76 R CA 1.166 57.345 56.100 0.132 0.000 1.242 76 R CB -0.606 29.778 30.300 0.139 0.000 3.546 76 R HN 0.672 nan 8.270 nan 0.000 0.491 77 K N 2.079 122.584 120.400 0.175 0.000 1.968 77 K HA 0.122 4.442 4.320 -0.000 0.000 0.222 77 K C 0.106 176.925 176.600 0.366 0.000 1.043 77 K CA 1.737 58.163 56.287 0.231 0.000 0.991 77 K CB -0.212 32.405 32.500 0.195 0.000 0.744 77 K HN 0.502 nan 8.250 nan 0.000 0.445 78 F N -1.376 118.680 119.950 0.177 0.000 2.145 78 F HA -0.148 4.379 4.527 0.000 0.000 0.508 78 F C -0.601 175.211 175.800 0.020 0.000 1.275 78 F CA -0.128 57.937 58.000 0.108 0.000 1.633 78 F CB -0.855 38.164 39.000 0.032 0.000 2.610 78 F HN 0.012 nan 8.300 nan 0.000 0.724 79 I N 3.950 124.582 120.570 0.103 0.000 2.406 79 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 79 I C -0.215 175.881 176.117 -0.036 0.000 0.999 79 I CA -0.401 60.803 61.300 -0.161 0.000 1.124 79 I CB 1.910 39.667 38.000 -0.405 0.000 1.289 79 I HN 0.518 nan 8.210 nan 0.000 0.441 80 S N 6.757 122.426 115.700 -0.051 0.000 2.599 80 S HA 0.807 5.277 4.470 -0.000 0.000 0.287 80 S C -0.617 173.974 174.600 -0.016 0.000 1.105 80 S CA -0.867 57.333 58.200 0.001 0.000 0.899 80 S CB 2.422 65.635 63.200 0.023 0.000 1.100 80 S HN 0.566 nan 8.310 nan 0.000 0.482 81 I N -1.422 119.156 120.570 0.013 0.000 2.447 81 I HA 0.613 4.783 4.170 -0.000 0.000 0.287 81 I C -0.731 175.406 176.117 0.033 0.000 1.023 81 I CA -0.788 60.527 61.300 0.024 0.000 1.083 81 I CB 1.567 39.588 38.000 0.035 0.000 1.245 81 I HN 0.573 nan 8.210 nan 0.000 0.434 82 E N 4.239 124.461 120.200 0.036 0.000 2.319 82 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 82 E C -0.074 176.550 176.600 0.040 0.000 1.050 82 E CA -0.844 55.576 56.400 0.034 0.000 0.878 82 E CB 1.668 31.389 29.700 0.034 0.000 1.066 82 E HN 0.806 nan 8.360 nan 0.000 0.406 83 A N 2.545 125.385 122.820 0.034 0.000 2.340 83 A HA 0.129 4.449 4.320 -0.000 0.000 0.268 83 A C 0.386 177.990 177.584 0.035 0.000 1.100 83 A CA -0.600 51.458 52.037 0.035 0.000 0.803 83 A CB 0.221 19.238 19.000 0.029 0.000 1.043 83 A HN 0.684 nan 8.150 nan 0.000 0.488 84 E N 0.000 120.222 120.200 0.036 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.420 56.400 0.034 0.000 0.976 84 E CB 0.000 29.721 29.700 0.034 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440