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 1hfo_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIFTLNTNIK ATDVPSDFLS STSALVGNIL SKPGSYVAVH INTDQQLSFG DATA SEQUENCE GSTNPAAFGT LMSIGGIEPS RNRDHSAKLF DHLNTKLGIP KNRMYIHFVN DATA SEQUENCE LNGDDVGWNG TTF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 2 I N 0.597 121.191 120.570 0.040 0.000 2.569 2 I HA 0.504 4.675 4.170 0.000 0.000 0.290 2 I C -1.418 174.792 176.117 0.156 0.000 1.088 2 I CA -0.580 60.770 61.300 0.084 0.000 1.047 2 I CB 2.055 40.088 38.000 0.055 0.000 1.237 2 I HN 0.283 nan 8.210 nan 0.000 0.421 3 F N 5.481 125.433 119.950 0.004 0.000 2.460 3 F HA 0.550 5.077 4.527 0.000 0.000 0.341 3 F C -0.235 175.593 175.800 0.047 0.000 1.130 3 F CA -0.412 57.588 58.000 0.000 0.000 0.962 3 F CB 1.609 40.595 39.000 -0.022 0.000 1.171 3 F HN 0.339 nan 8.300 nan 0.000 0.436 4 T N 7.422 121.716 114.554 -0.435 0.000 2.824 4 T HA 0.701 5.051 4.350 0.000 0.000 0.282 4 T C -1.896 172.446 174.700 -0.597 0.000 0.993 4 T CA -0.516 61.421 62.100 -0.272 0.000 0.967 4 T CB 0.977 69.863 68.868 0.030 0.000 0.960 4 T HN 0.642 nan 8.240 nan 0.000 0.441 5 L N 4.679 125.567 121.223 -0.559 0.000 2.401 5 L HA 0.692 5.032 4.340 0.000 0.000 0.266 5 L C -1.112 175.445 176.870 -0.521 0.000 0.991 5 L CA -0.361 54.141 54.840 -0.564 0.000 0.818 5 L CB 2.214 44.013 42.059 -0.433 0.000 1.321 5 L HN 0.777 nan 8.230 nan 0.000 0.413 6 N N 1.725 120.041 118.700 -0.639 0.000 2.372 6 N HA 0.744 5.484 4.740 0.000 0.000 0.285 6 N C -1.308 173.959 175.510 -0.405 0.000 1.008 6 N CA -0.556 52.146 53.050 -0.579 0.000 0.880 6 N CB 2.080 40.032 38.487 -0.891 0.000 1.239 6 N HN 0.593 nan 8.380 nan 0.000 0.484 7 T N -0.057 114.353 114.554 -0.240 0.000 2.894 7 T HA 0.265 4.615 4.350 0.000 0.000 0.309 7 T C -0.257 174.391 174.700 -0.087 0.000 1.208 7 T CA -0.757 61.256 62.100 -0.144 0.000 1.016 7 T CB 0.760 69.518 68.868 -0.184 0.000 1.192 7 T HN 0.646 nan 8.240 nan 0.000 0.491 8 N N 2.547 121.222 118.700 -0.043 0.000 2.398 8 N HA 0.122 4.862 4.740 0.000 0.000 0.188 8 N C 0.949 176.429 175.510 -0.050 0.000 1.122 8 N CA -0.083 52.951 53.050 -0.026 0.000 0.866 8 N CB -0.700 37.793 38.487 0.009 0.000 0.970 8 N HN 0.793 nan 8.380 nan 0.000 0.462 9 I N -2.623 117.897 120.570 -0.082 0.000 2.720 9 I HA 0.273 4.443 4.170 0.000 0.000 0.287 9 I C -0.134 175.928 176.117 -0.092 0.000 1.090 9 I CA -1.117 60.129 61.300 -0.090 0.000 1.384 9 I CB 0.764 38.692 38.000 -0.119 0.000 1.420 9 I HN -0.290 nan 8.210 nan 0.000 0.575 10 K N 3.472 123.826 120.400 -0.076 0.000 2.258 10 K HA 0.324 4.644 4.320 0.000 0.000 0.264 10 K C 1.095 177.644 176.600 -0.084 0.000 1.007 10 K CA 0.166 56.413 56.287 -0.067 0.000 0.941 10 K CB 1.273 33.743 32.500 -0.049 0.000 0.966 10 K HN 0.820 nan 8.250 nan 0.000 0.480 11 A N 1.178 123.954 122.820 -0.073 0.000 1.972 11 A HA -0.157 4.163 4.320 0.000 0.000 0.219 11 A C 2.197 179.742 177.584 -0.065 0.000 1.169 11 A CA 2.234 54.225 52.037 -0.076 0.000 0.635 11 A CB -1.178 17.790 19.000 -0.052 0.000 0.810 11 A HN 0.917 nan 8.150 nan 0.000 0.446 12 T N -3.159 111.365 114.554 -0.049 0.000 3.113 12 T HA -0.042 4.308 4.350 0.000 0.000 0.263 12 T C 0.798 175.471 174.700 -0.046 0.000 1.143 12 T CA 1.247 63.324 62.100 -0.038 0.000 1.090 12 T CB -0.170 68.681 68.868 -0.028 0.000 0.922 12 T HN 0.365 nan 8.240 nan 0.000 0.521 13 D N 0.838 121.199 120.400 -0.065 0.000 2.349 13 D HA 0.197 4.837 4.640 0.000 0.000 0.214 13 D C -0.087 176.156 176.300 -0.095 0.000 1.063 13 D CA 0.063 54.020 54.000 -0.072 0.000 0.847 13 D CB 0.693 41.447 40.800 -0.076 0.000 0.933 13 D HN 0.306 nan 8.370 nan 0.000 0.513 14 V N 4.171 124.020 119.914 -0.110 0.000 2.383 14 V HA 0.191 4.311 4.120 0.000 0.000 0.275 14 V C -1.816 174.246 176.094 -0.053 0.000 1.036 14 V CA -1.460 60.753 62.300 -0.145 0.000 0.889 14 V CB 1.407 33.093 31.823 -0.228 0.000 0.985 14 V HN 0.004 nan 8.190 nan 0.000 0.459 15 P HA -0.001 nan 4.420 nan 0.000 0.266 15 P C 0.759 178.109 177.300 0.083 0.000 1.193 15 P CA 0.194 63.319 63.100 0.042 0.000 0.770 15 P CB 0.837 32.576 31.700 0.065 0.000 0.836 16 S N 0.642 116.379 115.700 0.061 0.000 2.547 16 S HA -0.095 4.375 4.470 0.000 0.000 0.235 16 S C 1.010 175.662 174.600 0.087 0.000 0.980 16 S CA 0.973 59.213 58.200 0.067 0.000 0.941 16 S CB -0.644 62.580 63.200 0.041 0.000 0.763 16 S HN 0.635 nan 8.310 nan 0.000 0.532 17 D N -0.407 120.053 120.400 0.100 0.000 2.462 17 D HA 0.015 4.655 4.640 0.000 0.000 0.221 17 D C 1.116 177.488 176.300 0.120 0.000 1.173 17 D CA -0.447 53.606 54.000 0.088 0.000 0.831 17 D CB -0.779 40.058 40.800 0.061 0.000 1.001 17 D HN 0.402 nan 8.370 nan 0.000 0.499 18 F N 1.505 121.476 119.950 0.035 0.000 2.102 18 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 18 F C 1.788 177.649 175.800 0.100 0.000 1.105 18 F CA 1.236 59.272 58.000 0.060 0.000 1.239 18 F CB -0.119 38.895 39.000 0.024 0.000 0.991 18 F HN -0.094 nan 8.300 nan 0.000 0.474 19 L N -0.039 121.197 121.223 0.021 0.000 1.994 19 L HA -0.236 4.104 4.340 0.000 0.000 0.208 19 L C 2.836 179.648 176.870 -0.098 0.000 1.071 19 L CA 1.670 56.475 54.840 -0.058 0.000 0.745 19 L CB -1.152 40.955 42.059 0.079 0.000 0.892 19 L HN 0.330 nan 8.230 nan 0.000 0.431 20 S N -0.290 115.387 115.700 -0.038 0.000 2.359 20 S HA -0.209 4.261 4.470 0.000 0.000 0.224 20 S C 2.164 176.717 174.600 -0.077 0.000 1.035 20 S CA 1.413 59.589 58.200 -0.041 0.000 1.018 20 S CB -0.821 62.374 63.200 -0.008 0.000 0.876 20 S HN 0.544 nan 8.310 nan 0.000 0.448 21 S N 1.623 117.283 115.700 -0.067 0.000 2.368 21 S HA -0.119 4.351 4.470 0.000 0.000 0.225 21 S C 1.959 176.411 174.600 -0.248 0.000 1.030 21 S CA 1.530 59.690 58.200 -0.067 0.000 0.999 21 S CB -1.624 61.636 63.200 0.101 0.000 0.844 21 S HN 0.603 nan 8.310 nan 0.000 0.459 22 T N 2.420 116.776 114.554 -0.329 0.000 2.777 22 T HA -0.022 4.328 4.350 0.000 0.000 0.266 22 T C 2.179 176.661 174.700 -0.363 0.000 1.040 22 T CA 1.501 63.293 62.100 -0.514 0.000 1.141 22 T CB -0.639 67.865 68.868 -0.607 0.000 0.868 22 T HN 0.495 nan 8.240 nan 0.000 0.444 23 S N 1.704 117.269 115.700 -0.224 0.000 2.359 23 S HA -0.130 4.340 4.470 0.000 0.000 0.222 23 S C 2.623 177.136 174.600 -0.145 0.000 1.038 23 S CA 1.191 59.308 58.200 -0.138 0.000 1.051 23 S CB -0.760 62.394 63.200 -0.077 0.000 0.944 23 S HN 0.608 nan 8.310 nan 0.000 0.433 24 A N 1.244 123.979 122.820 -0.141 0.000 1.940 24 A HA -0.103 4.217 4.320 0.000 0.000 0.219 24 A C 2.135 179.628 177.584 -0.152 0.000 1.176 24 A CA 1.617 53.583 52.037 -0.119 0.000 0.631 24 A CB -0.715 18.228 19.000 -0.096 0.000 0.814 24 A HN 0.421 nan 8.150 nan 0.000 0.446 25 L N -0.105 120.973 121.223 -0.241 0.000 2.056 25 L HA -0.077 4.263 4.340 0.000 0.000 0.207 25 L C 2.347 179.088 176.870 -0.215 0.000 1.078 25 L CA 1.931 56.612 54.840 -0.265 0.000 0.749 25 L CB -0.666 41.111 42.059 -0.471 0.000 0.901 25 L HN 0.142 nan 8.230 nan 0.000 0.433 26 V N 0.308 120.076 119.914 -0.244 0.000 2.295 26 V HA -0.188 3.932 4.120 0.000 0.000 0.246 26 V C 2.668 178.689 176.094 -0.121 0.000 1.049 26 V CA 1.769 63.950 62.300 -0.198 0.000 1.024 26 V CB -1.732 29.973 31.823 -0.197 0.000 0.648 26 V HN 0.614 nan 8.190 nan 0.000 0.447 27 G N -0.110 108.630 108.800 -0.099 0.000 2.442 27 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 27 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 27 G C 1.392 176.260 174.900 -0.053 0.000 1.141 27 G CA 1.290 46.352 45.100 -0.063 0.000 0.763 27 G HN 0.638 nan 8.290 nan 0.000 0.554 28 N N 0.442 119.106 118.700 -0.061 0.000 2.171 28 N HA -0.033 4.707 4.740 0.000 0.000 0.184 28 N C 2.297 177.795 175.510 -0.020 0.000 1.021 28 N CA 1.154 54.179 53.050 -0.042 0.000 0.854 28 N CB -0.250 38.207 38.487 -0.050 0.000 0.994 28 N HN 0.536 nan 8.380 nan 0.000 0.426 29 I N -1.499 119.062 120.570 -0.014 0.000 2.676 29 I HA -0.067 4.103 4.170 0.000 0.000 0.259 29 I C 1.172 177.356 176.117 0.112 0.000 1.194 29 I CA 1.302 62.639 61.300 0.063 0.000 1.473 29 I CB -0.146 37.925 38.000 0.118 0.000 1.096 29 I HN 0.069 nan 8.210 nan 0.000 0.443 30 L N 0.513 121.744 121.223 0.014 0.000 2.693 30 L HA 0.268 4.608 4.340 0.000 0.000 0.235 30 L C 0.663 177.520 176.870 -0.021 0.000 1.127 30 L CA -0.162 54.674 54.840 -0.006 0.000 0.914 30 L CB 0.172 42.181 42.059 -0.084 0.000 1.193 30 L HN 0.182 nan 8.230 nan 0.000 0.502 31 S N 1.041 116.730 115.700 -0.018 0.000 3.631 31 S HA -0.128 4.342 4.470 0.000 0.000 0.366 31 S C -0.009 174.569 174.600 -0.037 0.000 0.993 31 S CA 0.849 59.035 58.200 -0.024 0.000 1.167 31 S CB -1.143 62.044 63.200 -0.021 0.000 0.909 31 S HN 0.311 nan 8.310 nan 0.000 0.478 32 K N 0.509 120.886 120.400 -0.038 0.000 2.270 32 K HA 0.493 4.813 4.320 0.000 0.000 0.255 32 K C -2.795 173.815 176.600 0.017 0.000 0.936 32 K CA -2.337 53.930 56.287 -0.033 0.000 0.809 32 K CB 1.224 33.686 32.500 -0.064 0.000 1.131 32 K HN -0.018 nan 8.250 nan 0.000 0.427 33 P HA -0.009 nan 4.420 nan 0.000 0.265 33 P C 0.985 178.315 177.300 0.050 0.000 1.193 33 P CA 0.176 63.324 63.100 0.080 0.000 0.765 33 P CB 0.536 32.326 31.700 0.151 0.000 0.823 34 G N 2.180 110.981 108.800 0.001 0.000 2.499 34 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 34 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 34 G C 1.527 176.403 174.900 -0.039 0.000 1.109 34 G CA 0.999 46.087 45.100 -0.020 0.000 0.749 34 G HN 0.581 nan 8.290 nan 0.000 0.568 35 S N -0.299 115.350 115.700 -0.085 0.000 2.399 35 S HA -0.114 4.356 4.470 0.000 0.000 0.231 35 S C 1.950 176.388 174.600 -0.270 0.000 1.022 35 S CA 1.021 59.108 58.200 -0.188 0.000 0.983 35 S CB -0.516 62.510 63.200 -0.291 0.000 0.803 35 S HN 0.414 nan 8.310 nan 0.000 0.480 36 Y N 1.545 121.793 120.300 -0.087 0.000 2.490 36 Y HA 0.421 4.971 4.550 0.000 0.000 0.281 36 Y C 0.601 176.425 175.900 -0.127 0.000 1.174 36 Y CA -0.605 57.391 58.100 -0.173 0.000 1.295 36 Y CB -0.002 38.297 38.460 -0.269 0.000 1.062 36 Y HN 0.082 nan 8.280 nan 0.000 0.522 37 V N 1.226 121.159 119.914 0.032 0.000 2.461 37 V HA 0.589 4.709 4.120 0.000 0.000 0.275 37 V C 0.210 176.323 176.094 0.030 0.000 1.047 37 V CA -0.854 61.456 62.300 0.017 0.000 0.955 37 V CB 0.585 32.402 31.823 -0.009 0.000 0.988 37 V HN 0.180 nan 8.190 nan 0.000 0.471 38 A N 5.167 128.018 122.820 0.052 0.000 2.355 38 A HA 0.889 5.209 4.320 0.000 0.000 0.317 38 A C -0.904 176.747 177.584 0.112 0.000 1.094 38 A CA -0.532 51.551 52.037 0.077 0.000 0.764 38 A CB 1.698 20.748 19.000 0.083 0.000 1.230 38 A HN 0.646 nan 8.150 nan 0.000 0.448 39 V N 3.523 123.513 119.914 0.127 0.000 2.709 39 V HA 0.562 4.682 4.120 0.000 0.000 0.308 39 V C -0.573 175.647 176.094 0.210 0.000 1.062 39 V CA -0.504 61.904 62.300 0.181 0.000 0.901 39 V CB 1.849 33.748 31.823 0.125 0.000 1.003 39 V HN 1.027 nan 8.190 nan 0.000 0.425 40 H N 4.822 123.945 119.070 0.088 0.000 2.856 40 H HA 0.637 5.193 4.556 -0.000 0.000 0.355 40 H C -2.160 173.187 175.328 0.032 0.000 1.079 40 H CA -0.613 55.466 56.048 0.051 0.000 1.240 40 H CB 2.395 32.158 29.762 0.001 0.000 1.701 40 H HN 0.711 nan 8.280 nan 0.000 0.527 41 I N 4.780 125.037 120.570 -0.523 0.000 2.498 41 I HA 0.268 4.438 4.170 0.000 0.000 0.290 41 I C -1.084 174.670 176.117 -0.604 0.000 1.032 41 I CA -0.709 60.288 61.300 -0.504 0.000 1.073 41 I CB 1.394 39.292 38.000 -0.170 0.000 1.251 41 I HN 0.672 nan 8.210 nan 0.000 0.426 42 N N 5.777 124.146 118.700 -0.552 0.000 2.546 42 N HA 0.330 5.070 4.740 0.000 0.000 0.238 42 N C -0.479 174.910 175.510 -0.201 0.000 0.984 42 N CA -0.373 52.516 53.050 -0.268 0.000 0.935 42 N CB 0.880 39.273 38.487 -0.157 0.000 1.122 42 N HN 0.694 nan 8.380 nan 0.000 0.510 43 T N -0.034 114.432 114.554 -0.147 0.000 2.893 43 T HA 0.262 4.612 4.350 0.000 0.000 0.279 43 T C 0.193 174.848 174.700 -0.076 0.000 0.991 43 T CA -0.413 61.610 62.100 -0.129 0.000 0.950 43 T CB 0.874 69.662 68.868 -0.133 0.000 1.223 43 T HN 0.493 nan 8.240 nan 0.000 0.585 44 D N 0.214 120.575 120.400 -0.066 0.000 2.882 44 D HA -0.124 4.516 4.640 0.000 0.000 0.229 44 D C -0.263 176.024 176.300 -0.022 0.000 1.167 44 D CA 0.695 54.672 54.000 -0.039 0.000 0.759 44 D CB -0.586 40.196 40.800 -0.031 0.000 1.088 44 D HN 0.527 nan 8.370 nan 0.000 0.425 45 Q N 0.175 119.961 119.800 -0.023 0.000 2.230 45 Q HA 0.242 4.582 4.340 0.000 0.000 0.248 45 Q C 0.744 176.757 176.000 0.022 0.000 0.915 45 Q CA -0.237 55.568 55.803 0.003 0.000 0.900 45 Q CB 1.035 29.774 28.738 0.002 0.000 1.229 45 Q HN 0.141 nan 8.270 nan 0.000 0.439 46 Q N 2.026 121.847 119.800 0.035 0.000 2.324 46 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 46 Q C -0.725 175.317 176.000 0.069 0.000 1.080 46 Q CA -0.135 55.693 55.803 0.041 0.000 0.907 46 Q CB 0.103 28.862 28.738 0.034 0.000 1.274 46 Q HN 0.367 nan 8.270 nan 0.000 0.434 47 L N 1.666 122.936 121.223 0.077 0.000 2.482 47 L HA 0.580 4.920 4.340 0.000 0.000 0.263 47 L C -1.053 175.883 176.870 0.111 0.000 0.957 47 L CA -0.257 54.656 54.840 0.121 0.000 0.836 47 L CB 2.365 44.530 42.059 0.177 0.000 1.324 47 L HN 0.438 nan 8.230 nan 0.000 0.406 48 S N 3.121 118.888 115.700 0.111 0.000 2.568 48 S HA 0.852 5.322 4.470 0.000 0.000 0.293 48 S C -1.143 173.553 174.600 0.159 0.000 1.089 48 S CA -0.536 57.731 58.200 0.112 0.000 0.945 48 S CB 1.681 64.917 63.200 0.059 0.000 1.077 48 S HN 0.641 nan 8.310 nan 0.000 0.485 49 F N 1.194 121.155 119.950 0.019 0.000 2.561 49 F HA 0.638 5.165 4.527 0.000 0.000 0.313 49 F C 0.853 176.653 175.800 -0.000 0.000 1.126 49 F CA 0.361 58.367 58.000 0.010 0.000 0.918 49 F CB 1.652 40.646 39.000 -0.009 0.000 1.199 49 F HN 1.198 nan 8.300 nan 0.000 0.444 50 G N 2.736 111.604 108.800 0.113 0.000 2.166 50 G HA2 0.026 3.986 3.960 0.000 0.000 0.260 50 G HA3 0.026 3.986 3.960 0.000 0.000 0.260 50 G C 1.121 176.066 174.900 0.075 0.000 0.986 50 G CA 0.844 46.025 45.100 0.136 0.000 0.683 50 G HN 2.270 nan 8.290 nan 0.000 0.527 51 G N -1.994 106.834 108.800 0.047 0.000 2.176 51 G HA2 0.110 4.070 3.960 0.000 0.000 0.253 51 G HA3 0.110 4.070 3.960 0.000 0.000 0.253 51 G C 0.409 175.337 174.900 0.046 0.000 0.979 51 G CA 1.445 46.565 45.100 0.033 0.000 0.641 51 G HN 2.292 nan 8.290 nan 0.000 0.530 52 S N -0.659 115.085 115.700 0.073 0.000 2.536 52 S HA 0.685 5.155 4.470 0.000 0.000 0.298 52 S C 1.136 175.780 174.600 0.074 0.000 1.083 52 S CA 0.875 59.114 58.200 0.064 0.000 0.995 52 S CB 1.676 64.913 63.200 0.061 0.000 1.058 52 S HN 1.088 nan 8.310 nan 0.000 0.488 53 T N 0.979 115.563 114.554 0.049 0.000 3.235 53 T HA 0.274 4.624 4.350 0.000 0.000 0.251 53 T C 0.318 175.037 174.700 0.031 0.000 1.060 53 T CA -0.437 61.691 62.100 0.046 0.000 0.949 53 T CB -0.754 68.133 68.868 0.031 0.000 1.020 53 T HN 0.459 nan 8.240 nan 0.000 0.564 54 N N 3.160 121.876 118.700 0.027 0.000 2.453 54 N HA 0.255 4.995 4.740 0.000 0.000 0.253 54 N C -2.729 172.775 175.510 -0.010 0.000 1.252 54 N CA -1.783 51.269 53.050 0.003 0.000 0.917 54 N CB -0.003 38.482 38.487 -0.003 0.000 1.117 54 N HN 0.107 nan 8.380 nan 0.000 0.442 55 P HA -0.025 nan 4.420 nan 0.000 0.257 55 P C -0.992 176.260 177.300 -0.080 0.000 1.144 55 P CA 0.855 63.921 63.100 -0.056 0.000 0.761 55 P CB 0.171 31.830 31.700 -0.068 0.000 0.734 56 A N 2.498 125.279 122.820 -0.066 0.000 2.557 56 A HA 0.924 5.244 4.320 0.000 0.000 0.292 56 A C -1.557 176.006 177.584 -0.036 0.000 1.139 56 A CA 0.033 52.015 52.037 -0.091 0.000 0.665 56 A CB 1.503 20.494 19.000 -0.014 0.000 1.285 56 A HN 0.559 nan 8.150 nan 0.000 0.433 57 A N -0.854 121.967 122.820 0.003 0.000 2.567 57 A HA 0.838 5.158 4.320 0.000 0.000 0.291 57 A C -1.382 176.317 177.584 0.193 0.000 1.048 57 A CA 0.065 52.117 52.037 0.025 0.000 0.661 57 A CB 0.550 19.481 19.000 -0.115 0.000 1.288 57 A HN 2.339 nan 8.150 nan 0.000 0.424 58 F N -1.050 118.930 119.950 0.050 0.000 2.619 58 F HA 0.927 5.454 4.527 0.000 0.000 0.308 58 F C -0.011 175.788 175.800 -0.002 0.000 1.097 58 F CA -0.097 57.970 58.000 0.112 0.000 0.953 58 F CB 1.321 40.453 39.000 0.219 0.000 1.287 58 F HN 1.435 nan 8.300 nan 0.000 0.446 59 G N 0.409 109.244 108.800 0.059 0.000 2.606 59 G HA2 0.615 4.575 3.960 0.000 0.000 0.300 59 G HA3 0.615 4.575 3.960 0.000 0.000 0.300 59 G C -2.014 172.858 174.900 -0.045 0.000 1.360 59 G CA -0.958 44.028 45.100 -0.190 0.000 0.783 59 G HN 0.779 nan 8.290 nan 0.000 0.484 60 T N 0.165 114.612 114.554 -0.177 0.000 2.886 60 T HA 0.524 4.874 4.350 0.000 0.000 0.292 60 T C -1.348 173.315 174.700 -0.060 0.000 1.012 60 T CA -0.344 61.705 62.100 -0.085 0.000 0.982 60 T CB 1.841 70.691 68.868 -0.030 0.000 1.018 60 T HN 0.617 nan 8.240 nan 0.000 0.451 61 L N 3.954 125.176 121.223 -0.001 0.000 2.295 61 L HA 0.632 4.972 4.340 0.000 0.000 0.281 61 L C -0.874 176.024 176.870 0.047 0.000 1.018 61 L CA -0.384 54.547 54.840 0.151 0.000 0.841 61 L CB 0.478 42.640 42.059 0.172 0.000 1.218 61 L HN 0.668 nan 8.230 nan 0.000 0.424 62 M N 3.997 123.618 119.600 0.035 0.000 2.205 62 M HA 0.533 5.013 4.480 0.000 0.000 0.344 62 M C -0.262 176.029 176.300 -0.015 0.000 1.085 62 M CA -0.190 55.106 55.300 -0.006 0.000 1.001 62 M CB 1.809 34.402 32.600 -0.011 0.000 1.626 62 M HN 0.678 nan 8.290 nan 0.000 0.442 63 S N 3.102 118.781 115.700 -0.035 0.000 2.537 63 S HA 0.607 5.077 4.470 0.000 0.000 0.270 63 S C -1.122 173.422 174.600 -0.094 0.000 1.142 63 S CA -0.761 57.392 58.200 -0.078 0.000 0.870 63 S CB 1.259 64.409 63.200 -0.084 0.000 1.112 63 S HN 0.668 nan 8.310 nan 0.000 0.466 64 I N 4.032 124.506 120.570 -0.159 0.000 2.260 64 I HA 0.516 4.686 4.170 0.000 0.000 0.297 64 I C 0.848 176.878 176.117 -0.145 0.000 1.143 64 I CA 0.465 61.668 61.300 -0.162 0.000 1.271 64 I CB -0.014 37.824 38.000 -0.271 0.000 1.461 64 I HN 0.982 nan 8.210 nan 0.000 0.530 65 G N 3.491 112.239 108.800 -0.087 0.000 2.692 65 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 65 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 65 G C 0.434 175.306 174.900 -0.047 0.000 1.243 65 G CA -0.393 44.667 45.100 -0.067 0.000 0.782 65 G HN 1.185 nan 8.290 nan 0.000 0.625 66 G N -0.847 107.947 108.800 -0.011 0.000 2.217 66 G HA2 -0.159 3.801 3.960 0.000 0.000 0.246 66 G HA3 -0.159 3.801 3.960 0.000 0.000 0.246 66 G C 0.504 175.478 174.900 0.124 0.000 0.990 66 G CA 0.665 45.791 45.100 0.044 0.000 0.627 66 G HN 1.603 nan 8.290 nan 0.000 0.522 67 I N 2.082 122.685 120.570 0.056 0.000 2.339 67 I HA 0.580 4.750 4.170 0.000 0.000 0.290 67 I C 0.094 176.236 176.117 0.040 0.000 0.994 67 I CA -0.481 60.860 61.300 0.069 0.000 1.191 67 I CB 1.348 39.382 38.000 0.056 0.000 1.343 67 I HN 0.492 nan 8.210 nan 0.000 0.458 68 E N 5.767 125.979 120.200 0.020 0.000 2.396 68 E HA 0.325 4.675 4.350 0.000 0.000 0.280 68 E C -2.765 173.815 176.600 -0.034 0.000 1.065 68 E CA -1.649 54.749 56.400 -0.003 0.000 0.831 68 E CB 1.564 31.258 29.700 -0.010 0.000 1.272 68 E HN 0.047 nan 8.360 nan 0.000 0.443 69 P HA -0.247 nan 4.420 nan 0.000 0.217 69 P C 1.310 178.575 177.300 -0.059 0.000 1.151 69 P CA 2.326 65.408 63.100 -0.030 0.000 0.849 69 P CB 0.088 31.782 31.700 -0.010 0.000 0.787 70 S N -2.603 113.061 115.700 -0.060 0.000 2.603 70 S HA 0.117 4.587 4.470 0.000 0.000 0.220 70 S C 1.627 176.156 174.600 -0.119 0.000 0.967 70 S CA 0.152 58.307 58.200 -0.076 0.000 0.920 70 S CB -0.344 62.822 63.200 -0.057 0.000 0.773 70 S HN -0.020 nan 8.310 nan 0.000 0.529 71 R N 0.704 121.113 120.500 -0.151 0.000 2.369 71 R HA 0.328 4.668 4.340 0.000 0.000 0.210 71 R C 0.816 176.860 176.300 -0.427 0.000 0.881 71 R CA 0.196 56.136 56.100 -0.267 0.000 1.031 71 R CB -0.597 29.582 30.300 -0.202 0.000 1.184 71 R HN 0.374 nan 8.270 nan 0.000 0.581 72 N N 1.294 119.808 118.700 -0.310 0.000 2.309 72 N HA -0.117 4.623 4.740 0.000 0.000 0.182 72 N C 1.661 176.940 175.510 -0.385 0.000 1.018 72 N CA 0.711 53.468 53.050 -0.490 0.000 0.876 72 N CB -0.142 37.945 38.487 -0.666 0.000 0.972 72 N HN 0.165 nan 8.380 nan 0.000 0.434 73 R N 0.759 121.117 120.500 -0.236 0.000 2.120 73 R HA -0.114 4.226 4.340 0.000 0.000 0.234 73 R C 1.253 177.477 176.300 -0.126 0.000 1.123 73 R CA 1.472 57.487 56.100 -0.143 0.000 0.975 73 R CB -0.050 30.187 30.300 -0.105 0.000 0.866 73 R HN 0.142 nan 8.270 nan 0.000 0.446 74 D N -1.345 118.940 120.400 -0.191 0.000 2.271 74 D HA -0.088 4.552 4.640 0.000 0.000 0.206 74 D C 1.486 177.741 176.300 -0.074 0.000 0.967 74 D CA 0.613 54.526 54.000 -0.146 0.000 0.867 74 D CB 0.214 40.895 40.800 -0.199 0.000 0.960 74 D HN 0.270 nan 8.370 nan 0.000 0.509 75 H N -0.496 118.519 119.070 -0.093 0.000 2.389 75 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 75 H C 2.132 177.582 175.328 0.202 0.000 1.081 75 H CA 1.296 57.340 56.048 -0.008 0.000 1.345 75 H CB -0.480 29.184 29.762 -0.164 0.000 1.393 75 H HN 0.136 nan 8.280 nan 0.000 0.520 76 S N 0.206 116.097 115.700 0.319 0.000 2.357 76 S HA -0.067 4.403 4.470 0.000 0.000 0.221 76 S C 2.440 177.201 174.600 0.269 0.000 1.031 76 S CA 1.010 59.479 58.200 0.448 0.000 0.982 76 S CB -0.279 63.051 63.200 0.215 0.000 0.853 76 S HN 0.455 nan 8.310 nan 0.000 0.458 77 A N 1.729 124.608 122.820 0.099 0.000 1.892 77 A HA -0.177 4.143 4.320 0.000 0.000 0.218 77 A C 2.148 179.825 177.584 0.156 0.000 1.188 77 A CA 1.962 54.045 52.037 0.077 0.000 0.631 77 A CB -0.680 18.331 19.000 0.019 0.000 0.822 77 A HN 0.671 nan 8.150 nan 0.000 0.447 78 K N -0.758 119.730 120.400 0.147 0.000 2.103 78 K HA 0.051 4.371 4.320 0.000 0.000 0.204 78 K C 1.816 178.519 176.600 0.171 0.000 1.052 78 K CA 0.839 57.205 56.287 0.131 0.000 0.945 78 K CB -0.212 32.337 32.500 0.083 0.000 0.722 78 K HN 0.295 nan 8.250 nan 0.000 0.443 79 L N -0.044 121.325 121.223 0.243 0.000 2.072 79 L HA -0.081 4.259 4.340 0.000 0.000 0.205 79 L C 2.231 179.267 176.870 0.277 0.000 1.079 79 L CA 1.636 56.599 54.840 0.205 0.000 0.752 79 L CB -0.841 41.354 42.059 0.226 0.000 0.906 79 L HN 0.068 nan 8.230 nan 0.000 0.436 80 F N 0.659 120.697 119.950 0.146 0.000 2.102 80 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 80 F C 2.598 178.457 175.800 0.099 0.000 1.105 80 F CA 1.454 59.529 58.000 0.124 0.000 1.239 80 F CB -0.655 38.411 39.000 0.110 0.000 0.991 80 F HN 0.210 nan 8.300 nan 0.000 0.474 81 D N -0.725 119.844 120.400 0.282 0.000 2.116 81 D HA -0.272 4.368 4.640 0.000 0.000 0.193 81 D C 2.158 178.547 176.300 0.147 0.000 0.998 81 D CA 1.753 55.857 54.000 0.174 0.000 0.836 81 D CB -0.303 40.582 40.800 0.141 0.000 0.951 81 D HN 0.373 nan 8.370 nan 0.000 0.449 82 H N 0.316 119.425 119.070 0.066 0.000 2.267 82 H HA -0.044 4.512 4.556 -0.000 0.000 0.297 82 H C 2.422 177.789 175.328 0.066 0.000 1.080 82 H CA 1.862 57.932 56.048 0.036 0.000 1.278 82 H CB -0.540 29.212 29.762 -0.016 0.000 1.365 82 H HN 0.090 nan 8.280 nan 0.000 0.489 83 L N 0.322 121.581 121.223 0.060 0.000 2.012 83 L HA -0.221 4.119 4.340 0.000 0.000 0.210 83 L C 2.643 179.486 176.870 -0.044 0.000 1.073 83 L CA 1.559 56.414 54.840 0.024 0.000 0.748 83 L CB -0.725 41.361 42.059 0.044 0.000 0.891 83 L HN 0.495 nan 8.230 nan 0.000 0.431 84 N N 0.240 118.927 118.700 -0.022 0.000 2.104 84 N HA -0.215 4.525 4.740 0.000 0.000 0.190 84 N C 1.813 177.303 175.510 -0.032 0.000 1.024 84 N CA 2.339 55.376 53.050 -0.021 0.000 0.853 84 N CB 0.009 38.516 38.487 0.032 0.000 1.008 84 N HN 0.484 nan 8.380 nan 0.000 0.424 85 T N -2.181 112.352 114.554 -0.036 0.000 3.014 85 T HA 0.134 4.484 4.350 0.000 0.000 0.263 85 T C 1.767 176.424 174.700 -0.071 0.000 1.078 85 T CA 0.406 62.481 62.100 -0.042 0.000 1.135 85 T CB 0.110 68.965 68.868 -0.022 0.000 0.895 85 T HN -0.018 nan 8.240 nan 0.000 0.480 86 K N 0.914 121.239 120.400 -0.126 0.000 2.186 86 K HA 0.300 4.620 4.320 0.000 0.000 0.202 86 K C 1.784 178.343 176.600 -0.068 0.000 1.052 86 K CA 0.668 56.893 56.287 -0.103 0.000 0.965 86 K CB -0.022 32.373 32.500 -0.176 0.000 0.746 86 K HN 0.442 nan 8.250 nan 0.000 0.457 87 L N -1.279 119.889 121.223 -0.092 0.000 2.920 87 L HA 0.246 4.586 4.340 0.000 0.000 0.257 87 L C 1.028 177.838 176.870 -0.100 0.000 1.150 87 L CA 0.247 55.009 54.840 -0.129 0.000 0.959 87 L CB 0.489 42.435 42.059 -0.187 0.000 1.321 87 L HN 0.218 nan 8.230 nan 0.000 0.555 88 G N 1.562 110.317 108.800 -0.075 0.000 2.175 88 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 88 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 88 G C 0.379 175.238 174.900 -0.068 0.000 0.979 88 G CA 0.181 45.244 45.100 -0.061 0.000 0.663 88 G HN 0.323 nan 8.290 nan 0.000 0.533 89 I N 1.827 122.344 120.570 -0.088 0.000 2.556 89 I HA 0.193 4.363 4.170 0.000 0.000 0.284 89 I C -1.668 174.392 176.117 -0.095 0.000 1.114 89 I CA -1.935 59.302 61.300 -0.105 0.000 1.418 89 I CB 0.796 38.713 38.000 -0.137 0.000 1.394 89 I HN -0.117 nan 8.210 nan 0.000 0.552 90 P HA 0.017 nan 4.420 nan 0.000 0.266 90 P C 0.046 177.302 177.300 -0.072 0.000 1.195 90 P CA 0.006 63.061 63.100 -0.075 0.000 0.768 90 P CB 0.498 32.144 31.700 -0.091 0.000 0.838 91 K N 2.238 122.656 120.400 0.030 0.000 2.362 91 K HA -0.112 4.208 4.320 0.000 0.000 0.200 91 K C 1.252 177.949 176.600 0.162 0.000 1.046 91 K CA 1.072 57.481 56.287 0.203 0.000 0.952 91 K CB -0.282 32.402 32.500 0.307 0.000 0.753 91 K HN 0.528 nan 8.250 nan 0.000 0.466 92 N N 0.775 119.469 118.700 -0.010 0.000 2.398 92 N HA -0.089 4.651 4.740 0.000 0.000 0.188 92 N C 0.432 175.731 175.510 -0.351 0.000 1.122 92 N CA 0.367 53.372 53.050 -0.075 0.000 0.866 92 N CB 0.205 38.669 38.487 -0.039 0.000 0.970 92 N HN 0.070 nan 8.380 nan 0.000 0.462 93 R N -0.133 120.055 120.500 -0.521 0.000 2.767 93 R HA 0.423 4.763 4.340 0.000 0.000 0.377 93 R C -0.373 175.297 176.300 -1.050 0.000 1.151 93 R CA -0.075 55.325 56.100 -1.167 0.000 1.046 93 R CB 0.370 30.270 30.300 -0.667 0.000 1.404 93 R HN 0.160 nan 8.270 nan 0.000 0.580 94 M N 0.272 119.486 119.600 -0.643 0.000 2.421 94 M HA 0.376 4.856 4.480 0.000 0.000 0.287 94 M C -1.653 174.706 176.300 0.097 0.000 1.183 94 M CA -0.827 54.322 55.300 -0.252 0.000 0.916 94 M CB 2.614 34.977 32.600 -0.395 0.000 1.701 94 M HN -0.115 nan 8.290 nan 0.000 0.470 95 Y N 2.524 123.028 120.300 0.340 0.000 2.462 95 Y HA 0.655 5.205 4.550 0.000 0.000 0.346 95 Y C -0.551 175.521 175.900 0.287 0.000 0.976 95 Y CA -1.105 57.242 58.100 0.412 0.000 1.044 95 Y CB 1.784 40.471 38.460 0.378 0.000 1.230 95 Y HN 0.412 nan 8.280 nan 0.000 0.455 96 I N 2.922 123.777 120.570 0.475 0.000 2.499 96 I HA 0.165 4.335 4.170 0.000 0.000 0.288 96 I C -0.490 175.617 176.117 -0.016 0.000 1.048 96 I CA -0.666 60.718 61.300 0.141 0.000 1.062 96 I CB 1.780 39.794 38.000 0.023 0.000 1.238 96 I HN 0.704 nan 8.210 nan 0.000 0.426 97 H N 6.584 125.569 119.070 -0.142 0.000 2.594 97 H HA 0.400 4.956 4.556 0.000 0.000 0.304 97 H C -1.318 173.895 175.328 -0.191 0.000 1.068 97 H CA -0.543 55.452 56.048 -0.089 0.000 1.308 97 H CB 0.797 30.563 29.762 0.007 0.000 1.409 97 H HN 0.289 nan 8.280 nan 0.000 0.460 98 F N 5.211 125.263 119.950 0.169 0.000 2.390 98 F HA 0.189 4.716 4.527 -0.000 0.000 0.361 98 F C -0.213 175.512 175.800 -0.126 0.000 1.124 98 F CA -0.587 57.431 58.000 0.030 0.000 1.149 98 F CB 1.086 40.152 39.000 0.109 0.000 1.160 98 F HN 0.235 nan 8.300 nan 0.000 0.501 99 V N 3.634 123.502 119.914 -0.077 0.000 2.357 99 V HA 0.275 4.395 4.120 0.000 0.000 0.284 99 V C -0.301 175.784 176.094 -0.014 0.000 1.018 99 V CA -0.930 61.297 62.300 -0.121 0.000 0.841 99 V CB 1.405 33.087 31.823 -0.235 0.000 0.991 99 V HN 0.671 nan 8.190 nan 0.000 0.437 100 N N 4.746 123.455 118.700 0.015 0.000 2.456 100 N HA 0.721 5.461 4.740 0.000 0.000 0.288 100 N C -1.049 174.460 175.510 -0.002 0.000 1.059 100 N CA -0.366 52.690 53.050 0.009 0.000 0.946 100 N CB 1.002 39.502 38.487 0.021 0.000 1.150 100 N HN 0.632 nan 8.380 nan 0.000 0.479 101 L N 1.390 122.604 121.223 -0.016 0.000 2.327 101 L HA 0.555 4.895 4.340 0.000 0.000 0.258 101 L C -0.475 176.385 176.870 -0.017 0.000 1.024 101 L CA -1.363 53.471 54.840 -0.009 0.000 0.825 101 L CB 1.842 43.898 42.059 -0.004 0.000 1.386 101 L HN 0.673 nan 8.230 nan 0.000 0.417 102 N N -0.937 117.765 118.700 0.003 0.000 2.459 102 N HA 0.311 5.051 4.740 0.000 0.000 0.288 102 N C 0.686 176.216 175.510 0.033 0.000 1.186 102 N CA -0.349 52.703 53.050 0.004 0.000 0.917 102 N CB 1.415 39.911 38.487 0.014 0.000 1.219 102 N HN 0.612 nan 8.380 nan 0.000 0.525 103 G N -0.532 108.300 108.800 0.053 0.000 2.498 103 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 103 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 103 G C 0.548 175.543 174.900 0.159 0.000 1.119 103 G CA 0.454 45.648 45.100 0.157 0.000 0.766 103 G HN 0.682 nan 8.290 nan 0.000 0.552 104 D N 1.022 121.479 120.400 0.095 0.000 2.263 104 D HA -0.054 4.586 4.640 0.000 0.000 0.208 104 D C 1.111 177.455 176.300 0.072 0.000 0.971 104 D CA 0.829 54.874 54.000 0.074 0.000 0.867 104 D CB 0.028 40.858 40.800 0.050 0.000 0.929 104 D HN 0.266 nan 8.370 nan 0.000 0.492 105 D N -0.022 120.425 120.400 0.079 0.000 2.424 105 D HA 0.081 4.721 4.640 0.000 0.000 0.220 105 D C -0.263 176.092 176.300 0.093 0.000 1.150 105 D CA 0.038 54.080 54.000 0.071 0.000 0.831 105 D CB 1.499 42.332 40.800 0.054 0.000 0.981 105 D HN -0.025 nan 8.370 nan 0.000 0.500 106 V N 0.776 120.774 119.914 0.140 0.000 2.444 106 V HA 0.579 4.699 4.120 0.000 0.000 0.294 106 V C 0.644 176.841 176.094 0.172 0.000 1.022 106 V CA -0.993 61.420 62.300 0.189 0.000 0.850 106 V CB 1.872 33.878 31.823 0.306 0.000 0.992 106 V HN 0.050 nan 8.190 nan 0.000 0.426 107 G N 2.965 111.845 108.800 0.133 0.000 2.389 107 G HA2 0.589 4.549 3.960 0.000 0.000 0.317 107 G HA3 0.589 4.549 3.960 0.000 0.000 0.317 107 G C -1.678 173.334 174.900 0.187 0.000 1.137 107 G CA -0.376 44.779 45.100 0.092 0.000 0.870 107 G HN 0.763 nan 8.290 nan 0.000 0.496 108 W N 1.103 122.313 121.300 -0.150 0.000 3.571 108 W HA 0.357 5.017 4.660 -0.000 0.000 0.294 108 W C 0.200 176.627 176.519 -0.152 0.000 1.257 108 W CA -0.897 56.372 57.345 -0.127 0.000 1.206 108 W CB 0.369 29.721 29.460 -0.180 0.000 1.325 108 W HN 0.807 nan 8.180 nan 0.000 0.546 109 N N 2.795 121.129 118.700 -0.610 0.000 2.678 109 N HA -0.228 4.512 4.740 0.000 0.000 0.250 109 N C 1.012 176.354 175.510 -0.280 0.000 1.136 109 N CA 1.797 54.498 53.050 -0.581 0.000 0.757 109 N CB -0.902 37.105 38.487 -0.800 0.000 1.135 109 N HN 1.475 nan 8.380 nan 0.000 0.565 110 G N -1.658 107.039 108.800 -0.172 0.000 2.143 110 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 110 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 110 G C 0.102 174.951 174.900 -0.086 0.000 0.981 110 G CA 1.063 46.099 45.100 -0.106 0.000 0.665 110 G HN 0.583 nan 8.290 nan 0.000 0.528 111 T N -1.228 113.267 114.554 -0.100 0.000 2.591 111 T HA 0.828 5.178 4.350 0.000 0.000 0.274 111 T C 0.192 174.841 174.700 -0.084 0.000 0.945 111 T CA 1.199 63.251 62.100 -0.081 0.000 1.087 111 T CB 1.566 70.381 68.868 -0.090 0.000 1.416 111 T HN 1.149 nan 8.240 nan 0.000 0.514 112 T N -0.664 113.840 114.554 -0.084 0.000 2.901 112 T HA 0.763 5.113 4.350 0.000 0.000 0.293 112 T C -0.782 173.851 174.700 -0.111 0.000 1.084 112 T CA -0.651 61.402 62.100 -0.077 0.000 1.008 112 T CB 0.887 69.767 68.868 0.020 0.000 1.170 112 T HN 0.327 nan 8.240 nan 0.000 0.509 113 F N 0.000 120.000 119.950 0.083 0.000 2.286 113 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 113 F CA 0.000 58.028 58.000 0.047 0.000 1.383 113 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574