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 2rcf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIMQVEKTL VSTNRIADMG HKPLLVVWEK PGAPRQVAVD AIGCIPGDWV DATA SEQUENCE LCVGSSAARE AAGSKSYPSD LTIIGIIDQW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.509 121.941 120.400 0.053 0.000 2.318 2 K HA 0.804 5.126 4.320 0.004 0.000 0.249 2 K C -1.233 175.425 176.600 0.096 0.000 0.942 2 K CA -0.747 55.582 56.287 0.071 0.000 0.808 2 K CB 2.308 34.853 32.500 0.076 0.000 1.189 2 K HN 0.592 nan 8.250 nan 0.000 0.428 3 I N 3.096 123.740 120.570 0.122 0.000 2.342 3 I HA 0.300 4.472 4.170 0.004 0.000 0.291 3 I C 0.026 176.315 176.117 0.286 0.000 1.010 3 I CA -0.064 61.350 61.300 0.189 0.000 1.308 3 I CB 0.557 38.647 38.000 0.149 0.000 1.400 3 I HN 0.357 nan 8.210 nan 0.000 0.488 4 M N 5.345 125.138 119.600 0.322 0.000 2.618 4 M HA 0.399 4.881 4.480 0.004 0.000 0.281 4 M C -1.001 175.364 176.300 0.108 0.000 1.267 4 M CA -0.696 54.764 55.300 0.267 0.000 0.845 4 M CB 2.627 35.311 32.600 0.141 0.000 1.732 4 M HN 0.465 nan 8.290 nan 0.000 0.461 5 Q N 1.305 121.001 119.800 -0.173 0.000 2.312 5 Q HA 0.581 4.923 4.340 0.004 0.000 0.263 5 Q C -1.520 174.271 176.000 -0.350 0.000 0.995 5 Q CA -0.692 54.763 55.803 -0.580 0.000 0.853 5 Q CB 2.199 30.259 28.738 -1.131 0.000 1.300 5 Q HN 0.621 nan 8.270 nan 0.000 0.448 6 V N 4.281 123.992 119.914 -0.338 0.000 2.521 6 V HA -0.023 4.099 4.120 0.004 0.000 0.286 6 V C 1.033 176.894 176.094 -0.388 0.000 1.034 6 V CA 0.451 62.562 62.300 -0.315 0.000 1.045 6 V CB 1.063 32.764 31.823 -0.204 0.000 0.974 6 V HN 0.960 nan 8.190 nan 0.000 0.480 7 E N 4.656 124.518 120.200 -0.563 0.000 2.079 7 E HA 0.074 4.427 4.350 0.004 0.000 0.191 7 E C 0.528 176.930 176.600 -0.330 0.000 0.961 7 E CA 0.677 56.725 56.400 -0.586 0.000 0.823 7 E CB 0.484 29.528 29.700 -1.094 0.000 0.789 7 E HN 0.832 nan 8.360 nan 0.000 0.459 8 K N -1.189 119.033 120.400 -0.295 0.000 2.658 8 K HA 0.281 4.603 4.320 0.004 0.000 0.293 8 K C -1.240 175.268 176.600 -0.152 0.000 1.026 8 K CA -0.786 55.390 56.287 -0.186 0.000 0.871 8 K CB 1.134 33.536 32.500 -0.163 0.000 1.524 8 K HN -0.248 nan 8.250 nan 0.000 0.400 9 T N 1.779 116.271 114.554 -0.104 0.000 2.884 9 T HA 0.139 4.491 4.350 0.004 0.000 0.298 9 T C -0.323 174.333 174.700 -0.074 0.000 0.998 9 T CA -0.622 61.431 62.100 -0.078 0.000 1.124 9 T CB 0.341 69.177 68.868 -0.053 0.000 0.931 9 T HN 0.374 nan 8.240 nan 0.000 0.531 10 L N 5.345 126.530 121.223 -0.063 0.000 2.260 10 L HA 0.421 4.763 4.340 0.004 0.000 0.289 10 L C -0.743 176.109 176.870 -0.031 0.000 1.057 10 L CA -0.388 54.422 54.840 -0.051 0.000 0.811 10 L CB 0.707 42.737 42.059 -0.048 0.000 1.184 10 L HN 0.374 nan 8.230 nan 0.000 0.429 11 V N 5.061 124.958 119.914 -0.028 0.000 2.348 11 V HA 0.271 4.393 4.120 0.004 0.000 0.270 11 V C 0.453 176.539 176.094 -0.013 0.000 1.037 11 V CA -0.170 62.119 62.300 -0.018 0.000 0.872 11 V CB 1.184 32.996 31.823 -0.018 0.000 1.002 11 V HN 0.869 nan 8.190 nan 0.000 0.464 12 S N 3.165 118.860 115.700 -0.007 0.000 2.524 12 S HA 0.263 4.735 4.470 0.004 0.000 0.227 12 S C 0.989 175.589 174.600 -0.001 0.000 1.304 12 S CA -0.407 57.790 58.200 -0.005 0.000 1.185 12 S CB 1.220 64.417 63.200 -0.006 0.000 1.104 12 S HN 0.791 nan 8.310 nan 0.000 0.475 13 T N 2.608 117.161 114.554 -0.002 0.000 2.737 13 T HA -0.024 4.328 4.350 0.004 0.000 0.265 13 T C 0.996 175.696 174.700 -0.000 0.000 1.038 13 T CA 1.002 63.103 62.100 0.001 0.000 1.144 13 T CB -0.315 68.552 68.868 -0.001 0.000 0.866 13 T HN 0.560 nan 8.240 nan 0.000 0.434 14 N N 2.890 121.588 118.700 -0.003 0.000 2.555 14 N HA 0.112 4.854 4.740 0.004 0.000 0.244 14 N C -0.287 175.218 175.510 -0.009 0.000 1.114 14 N CA -0.306 52.740 53.050 -0.006 0.000 0.963 14 N CB -0.103 38.380 38.487 -0.007 0.000 1.276 14 N HN 0.495 nan 8.380 nan 0.000 0.510 15 R N 2.278 122.772 120.500 -0.010 0.000 2.836 15 R HA 0.495 4.837 4.340 0.004 0.000 0.269 15 R C 0.133 176.418 176.300 -0.025 0.000 1.010 15 R CA -0.900 55.189 56.100 -0.017 0.000 0.930 15 R CB 0.667 30.959 30.300 -0.014 0.000 1.218 15 R HN 0.268 nan 8.270 nan 0.000 0.473 16 I N -0.465 120.081 120.570 -0.040 0.000 2.892 16 I HA 0.215 4.387 4.170 0.004 0.000 0.287 16 I C 1.145 177.230 176.117 -0.053 0.000 1.205 16 I CA 0.109 61.379 61.300 -0.050 0.000 1.409 16 I CB 1.083 39.042 38.000 -0.068 0.000 1.367 16 I HN 0.868 nan 8.210 nan 0.000 0.597 17 A N 3.173 125.966 122.820 -0.045 0.000 1.972 17 A HA -0.157 4.165 4.320 0.004 0.000 0.219 17 A C 1.715 179.266 177.584 -0.055 0.000 1.169 17 A CA 1.588 53.604 52.037 -0.035 0.000 0.635 17 A CB -0.736 18.250 19.000 -0.023 0.000 0.810 17 A HN 0.934 nan 8.150 nan 0.000 0.446 18 D N -0.183 120.159 120.400 -0.097 0.000 2.265 18 D HA -0.144 4.499 4.640 0.004 0.000 0.208 18 D C 1.759 177.900 176.300 -0.265 0.000 0.977 18 D CA 1.015 54.919 54.000 -0.159 0.000 0.871 18 D CB -0.298 40.383 40.800 -0.198 0.000 0.925 18 D HN 0.510 nan 8.370 nan 0.000 0.485 19 M N -0.240 119.229 119.600 -0.218 0.000 2.476 19 M HA 0.059 4.541 4.480 0.004 0.000 0.262 19 M C 1.527 177.887 176.300 0.099 0.000 1.079 19 M CA 0.651 55.850 55.300 -0.168 0.000 1.104 19 M CB -0.316 32.243 32.600 -0.068 0.000 1.409 19 M HN 0.015 nan 8.290 nan 0.000 0.467 20 G N 1.770 110.595 108.800 0.041 0.000 2.582 20 G HA2 -0.352 3.610 3.960 0.004 0.000 0.288 20 G HA3 -0.352 3.610 3.960 0.004 0.000 0.288 20 G C 0.032 174.959 174.900 0.045 0.000 1.247 20 G CA 0.886 46.000 45.100 0.023 0.000 0.972 20 G HN 0.816 nan 8.290 nan 0.000 0.557 21 H N 0.138 119.252 119.070 0.074 0.000 2.528 21 H HA 0.575 5.134 4.556 0.004 0.000 0.282 21 H C 0.627 175.976 175.328 0.035 0.000 1.097 21 H CA 0.095 56.169 56.048 0.043 0.000 1.121 21 H CB -0.054 29.721 29.762 0.023 0.000 1.590 21 H HN 0.542 nan 8.280 nan 0.000 0.553 22 K N 2.784 123.172 120.400 -0.020 0.000 2.401 22 K HA 0.151 4.473 4.320 0.004 0.000 0.278 22 K C -2.390 174.238 176.600 0.047 0.000 1.018 22 K CA -1.640 54.638 56.287 -0.014 0.000 0.981 22 K CB 0.392 32.817 32.500 -0.126 0.000 0.933 22 K HN 0.265 nan 8.250 nan 0.000 0.477 23 P HA 0.114 nan 4.420 nan 0.000 0.271 23 P C -0.758 176.546 177.300 0.007 0.000 1.216 23 P CA -0.033 63.081 63.100 0.023 0.000 0.776 23 P CB 0.550 32.256 31.700 0.009 0.000 0.881 24 L N 3.248 124.474 121.223 0.004 0.000 2.322 24 L HA 0.523 4.865 4.340 0.004 0.000 0.281 24 L C 0.067 176.916 176.870 -0.035 0.000 1.014 24 L CA -0.714 54.123 54.840 -0.006 0.000 0.815 24 L CB 1.129 43.191 42.059 0.006 0.000 1.247 24 L HN 0.177 nan 8.230 nan 0.000 0.421 25 L N 3.295 124.486 121.223 -0.053 0.000 2.362 25 L HA 0.556 4.898 4.340 0.004 0.000 0.271 25 L C -0.429 176.370 176.870 -0.118 0.000 1.002 25 L CA -1.059 53.727 54.840 -0.091 0.000 0.818 25 L CB 2.556 44.557 42.059 -0.097 0.000 1.298 25 L HN 0.229 nan 8.230 nan 0.000 0.420 26 V N 3.387 123.199 119.914 -0.170 0.000 2.488 26 V HA 0.309 4.431 4.120 0.004 0.000 0.277 26 V C 0.174 176.068 176.094 -0.332 0.000 1.046 26 V CA -0.367 61.798 62.300 -0.226 0.000 0.986 26 V CB 1.314 32.979 31.823 -0.264 0.000 0.989 26 V HN 0.536 nan 8.190 nan 0.000 0.475 27 V N 2.253 122.001 119.914 -0.276 0.000 3.040 27 V HA 0.939 5.062 4.120 0.004 0.000 0.312 27 V C -1.306 174.707 176.094 -0.134 0.000 1.115 27 V CA -0.795 61.340 62.300 -0.275 0.000 0.998 27 V CB 2.196 33.950 31.823 -0.115 0.000 1.042 27 V HN 1.009 nan 8.190 nan 0.000 0.433 28 W N 0.138 121.397 121.300 -0.067 0.000 3.137 28 W HA 0.717 5.378 4.660 0.002 0.000 0.324 28 W C 0.240 176.759 176.519 -0.001 0.000 1.253 28 W CA -1.329 55.997 57.345 -0.031 0.000 1.183 28 W CB 0.913 30.353 29.460 -0.033 0.000 1.424 28 W HN 0.634 nan 8.180 nan 0.000 0.566 29 E N 0.976 121.360 120.200 0.306 0.000 2.150 29 E HA -0.121 4.231 4.350 0.004 0.000 0.193 29 E C 0.059 176.824 176.600 0.274 0.000 0.985 29 E CA 1.506 58.060 56.400 0.257 0.000 0.814 29 E CB 0.263 30.061 29.700 0.163 0.000 0.752 29 E HN 0.477 nan 8.360 nan 0.000 0.466 30 K N -1.075 119.347 120.400 0.037 0.000 2.642 30 K HA 0.353 4.675 4.320 0.004 0.000 0.290 30 K C -3.225 172.823 176.600 -0.920 0.000 1.006 30 K CA -1.971 54.215 56.287 -0.169 0.000 0.869 30 K CB 0.996 33.499 32.500 0.006 0.000 1.499 30 K HN -0.345 nan 8.250 nan 0.000 0.403 31 P HA -0.003 nan 4.420 nan 0.000 0.262 31 P C 0.622 177.381 177.300 -0.901 0.000 1.182 31 P CA 1.826 63.975 63.100 -1.585 0.000 0.761 31 P CB 0.483 31.755 31.700 -0.714 0.000 0.795 32 G N 1.599 109.890 108.800 -0.848 0.000 2.241 32 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 32 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 32 G C 0.471 175.271 174.900 -0.167 0.000 0.998 32 G CA 0.054 44.963 45.100 -0.319 0.000 0.621 32 G HN 0.855 nan 8.290 nan 0.000 0.519 33 A N 0.820 123.523 122.820 -0.195 0.000 2.313 33 A HA 0.714 5.036 4.320 0.004 0.000 0.261 33 A C -1.673 175.980 177.584 0.116 0.000 1.090 33 A CA -0.689 51.335 52.037 -0.021 0.000 0.807 33 A CB 0.047 19.044 19.000 -0.004 0.000 1.055 33 A HN 0.192 nan 8.150 nan 0.000 0.492 34 P HA 0.125 nan 4.420 nan 0.000 0.264 34 P C -0.430 176.977 177.300 0.177 0.000 1.193 34 P CA 0.357 63.532 63.100 0.125 0.000 0.763 34 P CB 0.297 32.046 31.700 0.081 0.000 0.810 35 R N 2.754 123.355 120.500 0.169 0.000 2.490 35 R HA 0.262 4.604 4.340 0.004 0.000 0.280 35 R C 0.509 176.842 176.300 0.055 0.000 1.077 35 R CA 0.061 56.233 56.100 0.121 0.000 1.065 35 R CB 0.443 30.778 30.300 0.058 0.000 1.003 35 R HN 0.559 nan 8.270 nan 0.000 0.470 36 Q N 0.560 120.373 119.800 0.022 0.000 2.587 36 Q HA 0.559 4.901 4.340 0.004 0.000 0.293 36 Q C -1.318 174.663 176.000 -0.031 0.000 1.083 36 Q CA -1.090 54.717 55.803 0.007 0.000 0.792 36 Q CB 2.759 31.513 28.738 0.028 0.000 1.484 36 Q HN 0.243 nan 8.270 nan 0.000 0.446 37 V N 0.458 120.360 119.914 -0.021 0.000 2.588 37 V HA 0.822 4.944 4.120 0.004 0.000 0.304 37 V C -1.041 175.046 176.094 -0.013 0.000 1.042 37 V CA -0.618 61.663 62.300 -0.031 0.000 0.877 37 V CB 1.511 33.319 31.823 -0.024 0.000 0.996 37 V HN 0.820 nan 8.190 nan 0.000 0.425 38 A N 3.431 126.238 122.820 -0.021 0.000 2.401 38 A HA 0.847 5.169 4.320 0.004 0.000 0.310 38 A C -0.549 177.031 177.584 -0.006 0.000 1.075 38 A CA -0.625 51.408 52.037 -0.007 0.000 0.746 38 A CB 1.964 20.956 19.000 -0.014 0.000 1.277 38 A HN 1.378 nan 8.150 nan 0.000 0.425 39 V N 1.016 120.934 119.914 0.007 0.000 2.614 39 V HA 0.414 4.536 4.120 0.004 0.000 0.291 39 V C -0.383 175.684 176.094 -0.046 0.000 1.049 39 V CA -0.070 62.222 62.300 -0.014 0.000 1.038 39 V CB 1.143 32.949 31.823 -0.029 0.000 0.980 39 V HN 0.831 nan 8.190 nan 0.000 0.481 40 D N 5.026 125.397 120.400 -0.048 0.000 2.380 40 D HA 0.535 5.177 4.640 0.004 0.000 0.230 40 D C 0.564 176.828 176.300 -0.060 0.000 1.154 40 D CA 0.283 54.255 54.000 -0.046 0.000 0.859 40 D CB 1.328 42.107 40.800 -0.035 0.000 1.045 40 D HN 0.806 nan 8.370 nan 0.000 0.495 41 A N 4.421 127.203 122.820 -0.063 0.000 2.345 41 A HA 0.144 4.466 4.320 0.004 0.000 0.225 41 A C 1.382 178.941 177.584 -0.042 0.000 1.243 41 A CA -0.031 51.963 52.037 -0.071 0.000 0.875 41 A CB -0.063 18.886 19.000 -0.086 0.000 0.929 41 A HN 0.621 nan 8.150 nan 0.000 0.502 42 I N -1.653 118.900 120.570 -0.028 0.000 3.673 42 I HA 0.246 4.418 4.170 0.004 0.000 0.281 42 I C 1.133 177.244 176.117 -0.011 0.000 1.182 42 I CA 1.625 62.916 61.300 -0.015 0.000 1.391 42 I CB -0.309 37.687 38.000 -0.008 0.000 1.383 42 I HN 0.438 nan 8.210 nan 0.000 0.456 43 G N 2.162 110.954 108.800 -0.013 0.000 2.698 43 G HA2 -0.095 3.867 3.960 0.004 0.000 0.360 43 G HA3 -0.095 3.867 3.960 0.004 0.000 0.360 43 G C -0.530 174.363 174.900 -0.011 0.000 1.005 43 G CA -0.501 44.592 45.100 -0.011 0.000 1.293 43 G HN 0.235 nan 8.290 nan 0.000 0.590 44 C N 1.818 121.107 119.300 -0.019 0.000 2.486 44 C HA 0.936 5.398 4.460 0.004 0.000 0.348 44 C C 0.858 175.828 174.990 -0.034 0.000 1.203 44 C CA -0.626 58.377 59.018 -0.025 0.000 1.911 44 C CB 1.195 28.914 27.740 -0.034 0.000 2.340 44 C HN 0.965 nan 8.230 nan 0.000 0.511 45 I N -1.243 119.304 120.570 -0.038 0.000 3.002 45 I HA 0.614 4.786 4.170 0.004 0.000 0.310 45 I C -2.998 173.078 176.117 -0.069 0.000 1.087 45 I CA -2.664 58.609 61.300 -0.045 0.000 1.017 45 I CB 1.291 39.274 38.000 -0.029 0.000 1.226 45 I HN 0.283 nan 8.210 nan 0.000 0.443 46 P HA 0.146 nan 4.420 nan 0.000 0.264 46 P C 0.690 177.938 177.300 -0.088 0.000 1.183 46 P CA 1.344 64.382 63.100 -0.103 0.000 0.763 46 P CB 0.618 32.266 31.700 -0.087 0.000 0.807 47 G N 2.089 110.811 108.800 -0.129 0.000 2.279 47 G HA2 -0.195 3.767 3.960 0.004 0.000 0.223 47 G HA3 -0.195 3.767 3.960 0.004 0.000 0.223 47 G C -0.059 174.734 174.900 -0.179 0.000 1.015 47 G CA -0.312 44.715 45.100 -0.121 0.000 0.621 47 G HN 0.516 nan 8.290 nan 0.000 0.506 48 D N 0.623 120.947 120.400 -0.128 0.000 2.488 48 D HA 0.313 4.955 4.640 0.004 0.000 0.238 48 D C 0.210 176.408 176.300 -0.169 0.000 1.138 48 D CA 0.252 54.212 54.000 -0.067 0.000 0.873 48 D CB 0.252 41.035 40.800 -0.029 0.000 1.183 48 D HN 0.357 nan 8.370 nan 0.000 0.458 49 W N 2.005 123.330 121.300 0.040 0.000 2.351 49 W HA 0.405 5.066 4.660 0.002 0.000 0.311 49 W C 0.049 176.587 176.519 0.032 0.000 1.168 49 W CA -0.593 56.780 57.345 0.046 0.000 1.200 49 W CB 0.911 30.397 29.460 0.044 0.000 1.221 49 W HN 0.087 nan 8.180 nan 0.000 0.519 50 V N 2.265 122.323 119.914 0.239 0.000 2.962 50 V HA 0.646 4.769 4.120 0.004 0.000 0.313 50 V C -1.365 174.809 176.094 0.133 0.000 1.099 50 V CA -1.514 60.866 62.300 0.133 0.000 0.971 50 V CB 1.616 33.470 31.823 0.052 0.000 1.028 50 V HN 0.347 nan 8.190 nan 0.000 0.430 51 L N 3.355 124.631 121.223 0.089 0.000 2.275 51 L HA 0.796 5.138 4.340 0.004 0.000 0.288 51 L C -0.380 176.520 176.870 0.050 0.000 1.046 51 L CA 0.306 55.189 54.840 0.072 0.000 0.805 51 L CB 0.566 42.658 42.059 0.054 0.000 1.193 51 L HN 0.991 nan 8.230 nan 0.000 0.426 52 C N 4.289 123.620 119.300 0.051 0.000 2.455 52 C HA 0.696 5.159 4.460 0.004 0.000 0.320 52 C C -0.078 174.931 174.990 0.032 0.000 1.226 52 C CA -1.052 57.987 59.018 0.037 0.000 1.569 52 C CB 1.386 29.150 27.740 0.041 0.000 2.200 52 C HN 0.661 nan 8.230 nan 0.000 0.491 53 V N 3.205 123.132 119.914 0.023 0.000 2.581 53 V HA 0.919 5.041 4.120 0.004 0.000 0.303 53 V C 0.416 176.524 176.094 0.023 0.000 1.041 53 V CA 0.499 62.812 62.300 0.022 0.000 0.907 53 V CB 1.827 33.660 31.823 0.016 0.000 0.994 53 V HN 1.095 nan 8.190 nan 0.000 0.442 54 G N 2.561 111.375 108.800 0.024 0.000 3.119 54 G HA2 0.583 4.545 3.960 0.004 0.000 0.206 54 G HA3 0.583 4.545 3.960 0.004 0.000 0.206 54 G C 0.125 175.039 174.900 0.023 0.000 1.313 54 G CA 0.224 45.339 45.100 0.025 0.000 1.010 54 G HN 1.623 nan 8.290 nan 0.000 0.578 55 S N -2.073 113.640 115.700 0.022 0.000 3.368 55 S HA -0.296 4.176 4.470 0.004 0.000 0.632 55 S C 2.092 176.705 174.600 0.022 0.000 2.690 55 S CA 2.106 60.318 58.200 0.020 0.000 3.124 55 S CB -1.528 61.682 63.200 0.017 0.000 0.317 55 S HN 2.153 nan 8.310 nan 0.000 1.617 56 S N 1.194 116.906 115.700 0.019 0.000 2.453 56 S HA 0.192 4.664 4.470 0.004 0.000 0.231 56 S C 2.068 176.681 174.600 0.023 0.000 1.005 56 S CA 1.488 59.700 58.200 0.021 0.000 0.949 56 S CB -0.930 62.280 63.200 0.016 0.000 0.774 56 S HN 1.614 nan 8.310 nan 0.000 0.510 57 A N 1.945 124.777 122.820 0.019 0.000 2.019 57 A HA 0.298 4.620 4.320 0.004 0.000 0.219 57 A C 2.451 180.045 177.584 0.017 0.000 1.164 57 A CA 1.442 53.489 52.037 0.016 0.000 0.644 57 A CB -1.288 17.719 19.000 0.013 0.000 0.805 57 A HN 0.803 nan 8.150 nan 0.000 0.449 58 A N 0.017 122.851 122.820 0.024 0.000 2.019 58 A HA -0.169 4.153 4.320 0.004 0.000 0.219 58 A C 2.234 179.841 177.584 0.039 0.000 1.164 58 A CA 1.498 53.551 52.037 0.027 0.000 0.644 58 A CB -0.384 18.639 19.000 0.039 0.000 0.805 58 A HN 0.617 nan 8.150 nan 0.000 0.449 59 R N -0.862 119.674 120.500 0.060 0.000 2.055 59 R HA -0.081 4.261 4.340 0.004 0.000 0.228 59 R C 2.302 178.636 176.300 0.057 0.000 1.143 59 R CA 1.439 57.602 56.100 0.104 0.000 0.945 59 R CB -0.433 29.923 30.300 0.093 0.000 0.841 59 R HN 0.682 nan 8.270 nan 0.000 0.429 60 E N 0.807 121.025 120.200 0.030 0.000 2.153 60 E HA -0.155 4.197 4.350 0.004 0.000 0.194 60 E C 1.943 178.529 176.600 -0.023 0.000 0.988 60 E CA 1.004 57.409 56.400 0.007 0.000 0.811 60 E CB -0.003 29.703 29.700 0.009 0.000 0.746 60 E HN 0.381 nan 8.360 nan 0.000 0.466 61 A N 0.942 123.749 122.820 -0.023 0.000 1.940 61 A HA -0.140 4.182 4.320 0.004 0.000 0.219 61 A C 2.318 179.848 177.584 -0.090 0.000 1.176 61 A CA 1.721 53.733 52.037 -0.041 0.000 0.631 61 A CB -0.659 18.326 19.000 -0.025 0.000 0.814 61 A HN 0.386 nan 8.150 nan 0.000 0.446 62 A N -2.364 120.373 122.820 -0.137 0.000 2.168 62 A HA 0.383 4.705 4.320 0.004 0.000 0.215 62 A C 1.792 179.163 177.584 -0.355 0.000 1.152 62 A CA 1.614 53.460 52.037 -0.318 0.000 0.716 62 A CB -0.534 18.145 19.000 -0.535 0.000 0.794 62 A HN 1.754 nan 8.150 nan 0.000 0.465 63 G N -2.684 106.004 108.800 -0.188 0.000 2.425 63 G HA2 0.066 4.028 3.960 0.004 0.000 0.177 63 G HA3 0.066 4.028 3.960 0.004 0.000 0.177 63 G C 0.112 174.985 174.900 -0.046 0.000 0.999 63 G CA 0.458 45.484 45.100 -0.125 0.000 0.723 63 G HN 1.426 nan 8.290 nan 0.000 0.491 64 S N -0.723 114.979 115.700 0.002 0.000 2.543 64 S HA 0.531 5.003 4.470 0.004 0.000 0.273 64 S C 0.826 175.471 174.600 0.076 0.000 1.152 64 S CA 0.115 58.347 58.200 0.055 0.000 0.910 64 S CB 1.275 64.533 63.200 0.096 0.000 1.105 64 S HN 0.225 nan 8.310 nan 0.000 0.465 65 K N 1.457 121.886 120.400 0.048 0.000 2.281 65 K HA -0.063 4.259 4.320 0.004 0.000 0.203 65 K C 1.584 178.213 176.600 0.049 0.000 1.046 65 K CA 1.594 57.906 56.287 0.043 0.000 0.938 65 K CB -0.118 32.397 32.500 0.025 0.000 0.737 65 K HN 0.656 nan 8.250 nan 0.000 0.458 66 S N -0.767 114.966 115.700 0.055 0.000 2.556 66 S HA 0.007 4.479 4.470 0.004 0.000 0.216 66 S C 0.222 174.842 174.600 0.035 0.000 0.970 66 S CA -0.663 57.557 58.200 0.033 0.000 0.912 66 S CB -0.241 62.968 63.200 0.015 0.000 0.790 66 S HN 0.217 nan 8.310 nan 0.000 0.504 67 Y N 4.565 124.853 120.300 -0.020 0.000 2.442 67 Y HA 0.328 4.880 4.550 0.003 0.000 0.330 67 Y C -2.411 173.476 175.900 -0.021 0.000 1.129 67 Y CA -2.114 55.971 58.100 -0.025 0.000 1.365 67 Y CB 0.796 39.237 38.460 -0.032 0.000 1.233 67 Y HN 0.122 nan 8.280 nan 0.000 0.529 68 P HA 0.055 nan 4.420 nan 0.000 0.244 68 P C -1.058 176.199 177.300 -0.071 0.000 1.769 68 P CA 0.171 63.106 63.100 -0.275 0.000 1.102 68 P CB 0.420 31.915 31.700 -0.341 0.000 1.937 69 S N 2.119 117.901 115.700 0.137 0.000 2.548 69 S HA 0.420 4.893 4.470 0.004 0.000 0.276 69 S C 0.030 174.683 174.600 0.089 0.000 1.129 69 S CA -0.612 57.689 58.200 0.168 0.000 0.931 69 S CB 1.110 64.475 63.200 0.274 0.000 1.068 69 S HN 0.304 nan 8.310 nan 0.000 0.480 70 D N 3.287 123.722 120.400 0.058 0.000 2.479 70 D HA 0.282 4.924 4.640 0.004 0.000 0.218 70 D C -0.258 176.064 176.300 0.036 0.000 1.177 70 D CA -0.067 53.957 54.000 0.040 0.000 0.830 70 D CB 0.178 40.994 40.800 0.027 0.000 1.014 70 D HN 0.266 nan 8.370 nan 0.000 0.503 71 L N 0.333 121.581 121.223 0.041 0.000 2.661 71 L HA 0.458 4.800 4.340 0.004 0.000 0.263 71 L C -1.673 175.212 176.870 0.024 0.000 0.956 71 L CA 0.191 55.049 54.840 0.030 0.000 0.918 71 L CB 2.142 44.216 42.059 0.026 0.000 1.280 71 L HN -0.100 nan 8.230 nan 0.000 0.416 72 T N 5.655 120.217 114.554 0.013 0.000 2.881 72 T HA 0.591 4.943 4.350 0.004 0.000 0.290 72 T C -0.117 174.579 174.700 -0.006 0.000 1.000 72 T CA -0.320 61.776 62.100 -0.006 0.000 0.978 72 T CB 1.484 70.339 68.868 -0.022 0.000 0.997 72 T HN 0.393 nan 8.240 nan 0.000 0.443 73 I N 4.313 124.874 120.570 -0.015 0.000 2.436 73 I HA 0.201 4.373 4.170 0.004 0.000 0.289 73 I C 1.324 177.434 176.117 -0.012 0.000 1.083 73 I CA 0.088 61.383 61.300 -0.007 0.000 1.372 73 I CB 0.455 38.446 38.000 -0.014 0.000 1.408 73 I HN 0.705 nan 8.210 nan 0.000 0.516 74 I N 2.464 123.034 120.570 0.000 0.000 4.154 74 I HA 0.574 4.746 4.170 0.004 0.000 0.334 74 I C 0.599 176.720 176.117 0.006 0.000 1.371 74 I CA -0.182 61.116 61.300 -0.003 0.000 1.110 74 I CB 0.550 38.550 38.000 -0.001 0.000 1.085 74 I HN 0.532 nan 8.210 nan 0.000 0.398 75 G N 1.483 110.293 108.800 0.016 0.000 2.632 75 G HA2 0.595 4.557 3.960 0.004 0.000 0.292 75 G HA3 0.595 4.557 3.960 0.004 0.000 0.292 75 G C -1.579 173.344 174.900 0.038 0.000 1.465 75 G CA -0.631 44.484 45.100 0.024 0.000 0.824 75 G HN 0.085 nan 8.290 nan 0.000 0.509 76 I N 1.188 121.783 120.570 0.041 0.000 2.336 76 I HA 0.351 4.523 4.170 0.004 0.000 0.292 76 I C 0.014 176.175 176.117 0.073 0.000 0.991 76 I CA -0.678 60.659 61.300 0.061 0.000 1.227 76 I CB 1.691 39.720 38.000 0.049 0.000 1.366 76 I HN 0.230 nan 8.210 nan 0.000 0.466 77 I N 5.843 126.480 120.570 0.111 0.000 2.416 77 I HA 0.045 4.217 4.170 0.004 0.000 0.288 77 I C 0.777 176.949 176.117 0.092 0.000 1.051 77 I CA -0.076 61.283 61.300 0.099 0.000 1.375 77 I CB 0.761 38.836 38.000 0.125 0.000 1.407 77 I HN 0.580 nan 8.210 nan 0.000 0.516 78 D N 3.751 124.183 120.400 0.054 0.000 2.182 78 D HA -0.141 4.501 4.640 0.004 0.000 0.201 78 D C 1.377 177.703 176.300 0.043 0.000 0.986 78 D CA 1.073 55.099 54.000 0.044 0.000 0.847 78 D CB -0.018 40.797 40.800 0.025 0.000 0.942 78 D HN 0.709 nan 8.370 nan 0.000 0.467 79 Q N -0.001 119.812 119.800 0.021 0.000 2.323 79 Q HA 0.480 4.822 4.340 0.004 0.000 0.257 79 Q C -0.230 175.779 176.000 0.015 0.000 1.022 79 Q CA -0.062 55.736 55.803 -0.009 0.000 0.919 79 Q CB -1.091 27.607 28.738 -0.068 0.000 1.220 79 Q HN 0.475 nan 8.270 nan 0.000 0.427 80 W N 0.000 121.351 121.300 0.085 0.000 2.388 80 W HA 0.000 4.662 4.660 0.004 0.000 0.303 80 W CA 0.000 57.494 57.345 0.249 0.000 1.226 80 W CB 0.000 29.619 29.460 0.266 0.000 1.126 80 W HN 0.000 nan 8.180 nan 0.000 0.535