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 2h61_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE HE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.313 176.300 0.022 0.000 1.140 0 M CA 0.000 55.313 55.300 0.021 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 S N 0.180 115.893 115.700 0.022 0.000 2.634 1 S HA 0.325 4.796 4.470 0.001 0.000 0.261 1 S C 0.720 175.336 174.600 0.028 0.000 1.271 1 S CA -0.367 57.846 58.200 0.023 0.000 0.985 1 S CB 1.089 64.301 63.200 0.020 0.000 0.968 1 S HN 0.706 nan 8.310 nan 0.000 0.568 2 E N -0.052 120.166 120.200 0.029 0.000 2.110 2 E HA -0.099 4.252 4.350 0.001 0.000 0.193 2 E C 1.819 178.441 176.600 0.038 0.000 0.988 2 E CA 0.690 57.111 56.400 0.035 0.000 0.804 2 E CB -0.644 29.078 29.700 0.036 0.000 0.745 2 E HN 0.614 nan 8.360 nan 0.000 0.458 3 L N 1.698 122.940 121.223 0.033 0.000 2.046 3 L HA -0.162 4.178 4.340 0.001 0.000 0.208 3 L C 1.939 178.830 176.870 0.035 0.000 1.077 3 L CA 1.866 56.725 54.840 0.032 0.000 0.747 3 L CB -0.462 41.610 42.059 0.023 0.000 0.896 3 L HN 0.025 nan 8.230 nan 0.000 0.432 4 E N -0.679 119.541 120.200 0.032 0.000 2.072 4 E HA -0.213 4.137 4.350 0.001 0.000 0.191 4 E C 2.120 178.745 176.600 0.042 0.000 0.985 4 E CA 1.231 57.651 56.400 0.034 0.000 0.801 4 E CB -0.036 29.681 29.700 0.028 0.000 0.750 4 E HN 0.494 nan 8.360 nan 0.000 0.452 5 K N 0.330 120.756 120.400 0.042 0.000 2.103 5 K HA -0.134 4.186 4.320 0.001 0.000 0.207 5 K C 2.167 178.803 176.600 0.060 0.000 1.048 5 K CA 1.102 57.418 56.287 0.049 0.000 0.930 5 K CB -0.125 32.402 32.500 0.045 0.000 0.716 5 K HN 0.051 nan 8.250 nan 0.000 0.444 6 A N 1.330 124.186 122.820 0.059 0.000 1.930 6 A HA -0.134 4.187 4.320 0.001 0.000 0.217 6 A C 2.140 179.772 177.584 0.080 0.000 1.175 6 A CA 1.328 53.407 52.037 0.069 0.000 0.627 6 A CB -0.411 18.626 19.000 0.062 0.000 0.815 6 A HN 0.171 nan 8.150 nan 0.000 0.443 7 M N -0.777 118.866 119.600 0.072 0.000 2.086 7 M HA -0.129 4.351 4.480 0.001 0.000 0.261 7 M C 2.044 178.405 176.300 0.102 0.000 1.067 7 M CA 1.406 56.759 55.300 0.089 0.000 1.116 7 M CB -0.426 32.216 32.600 0.070 0.000 1.348 7 M HN 0.223 nan 8.290 nan 0.000 0.407 8 V N 0.317 120.278 119.914 0.077 0.000 2.515 8 V HA -0.218 3.903 4.120 0.001 0.000 0.250 8 V C 2.561 178.708 176.094 0.088 0.000 1.058 8 V CA 1.834 64.176 62.300 0.069 0.000 1.064 8 V CB -1.152 30.706 31.823 0.059 0.000 0.675 8 V HN 0.520 nan 8.190 nan 0.000 0.461 9 A N -0.261 122.620 122.820 0.103 0.000 2.015 9 A HA -0.079 4.241 4.320 0.001 0.000 0.219 9 A C 2.170 179.860 177.584 0.176 0.000 1.163 9 A CA 1.354 53.464 52.037 0.122 0.000 0.646 9 A CB -0.385 18.681 19.000 0.110 0.000 0.806 9 A HN 0.527 nan 8.150 nan 0.000 0.448 10 L N -0.735 120.614 121.223 0.209 0.000 2.056 10 L HA -0.135 4.206 4.340 0.001 0.000 0.207 10 L C 2.431 179.577 176.870 0.460 0.000 1.078 10 L CA 1.097 56.150 54.840 0.355 0.000 0.749 10 L CB -0.564 41.684 42.059 0.315 0.000 0.901 10 L HN 0.345 nan 8.230 nan 0.000 0.433 11 I N 0.257 120.981 120.570 0.256 0.000 2.142 11 I HA -0.317 3.854 4.170 0.001 0.000 0.240 11 I C 2.316 178.287 176.117 -0.243 0.000 1.078 11 I CA 1.698 62.964 61.300 -0.056 0.000 1.343 11 I CB -0.368 37.502 38.000 -0.216 0.000 1.046 11 I HN 0.315 nan 8.210 nan 0.000 0.405 12 D N 0.656 121.020 120.400 -0.060 0.000 2.106 12 D HA -0.216 4.424 4.640 0.001 0.000 0.191 12 D C 2.167 178.535 176.300 0.113 0.000 0.997 12 D CA 1.568 55.590 54.000 0.037 0.000 0.834 12 D CB -0.133 40.731 40.800 0.108 0.000 0.956 12 D HN 0.099 nan 8.370 nan 0.000 0.448 13 V N -0.590 119.434 119.914 0.183 0.000 2.427 13 V HA -0.112 4.008 4.120 0.001 0.000 0.248 13 V C 2.055 178.261 176.094 0.187 0.000 1.051 13 V CA 1.764 64.210 62.300 0.242 0.000 1.048 13 V CB -0.711 31.280 31.823 0.281 0.000 0.666 13 V HN 0.328 nan 8.190 nan 0.000 0.456 14 F N 0.917 120.841 119.950 -0.044 0.000 2.065 14 F HA -0.254 4.273 4.527 0.000 0.000 0.298 14 F C 2.447 178.254 175.800 0.012 0.000 1.112 14 F CA 2.518 60.388 58.000 -0.216 0.000 1.212 14 F CB -0.594 38.354 39.000 -0.087 0.000 0.975 14 F HN 0.363 nan 8.300 nan 0.000 0.476 15 H N 0.097 119.227 119.070 0.100 0.000 2.319 15 H HA -0.229 4.327 4.556 0.001 0.000 0.297 15 H C 2.285 177.534 175.328 -0.132 0.000 1.097 15 H CA 1.858 57.901 56.048 -0.009 0.000 1.285 15 H CB -1.072 28.720 29.762 0.049 0.000 1.368 15 H HN 0.475 nan 8.280 nan 0.000 0.495 16 Q N -0.282 119.552 119.800 0.057 0.000 2.077 16 Q HA -0.213 4.127 4.340 0.001 0.000 0.206 16 Q C 1.641 177.421 176.000 -0.366 0.000 0.989 16 Q CA 1.952 57.671 55.803 -0.139 0.000 0.853 16 Q CB -0.040 28.655 28.738 -0.071 0.000 0.907 16 Q HN 0.487 nan 8.270 nan 0.000 0.418 17 Y N -0.671 119.518 120.300 -0.185 0.000 2.389 17 Y HA -0.019 4.532 4.550 0.001 0.000 0.292 17 Y C 2.824 178.543 175.900 -0.302 0.000 1.117 17 Y CA 0.881 58.847 58.100 -0.222 0.000 1.195 17 Y CB -0.237 38.096 38.460 -0.212 0.000 1.076 17 Y HN 0.274 nan 8.280 nan 0.000 0.548 18 S N -0.408 115.066 115.700 -0.376 0.000 2.382 18 S HA -0.133 4.337 4.470 0.001 0.000 0.228 18 S C 2.209 176.668 174.600 -0.234 0.000 1.027 18 S CA 1.331 59.271 58.200 -0.433 0.000 0.991 18 S CB -1.085 61.618 63.200 -0.829 0.000 0.823 18 S HN 0.415 nan 8.310 nan 0.000 0.469 19 G N 1.062 109.739 108.800 -0.204 0.000 2.744 19 G HA2 0.033 3.993 3.960 0.001 0.000 0.211 19 G HA3 0.033 3.993 3.960 0.001 0.000 0.211 19 G C 1.568 176.378 174.900 -0.149 0.000 1.143 19 G CA -0.027 44.967 45.100 -0.176 0.000 0.788 19 G HN 0.534 nan 8.290 nan 0.000 0.534 20 R N -0.322 120.089 120.500 -0.148 0.000 2.091 20 R HA 0.024 4.364 4.340 0.001 0.000 0.238 20 R C 0.400 176.646 176.300 -0.089 0.000 1.136 20 R CA 1.092 57.119 56.100 -0.122 0.000 0.959 20 R CB 0.034 30.261 30.300 -0.121 0.000 0.856 20 R HN 0.300 nan 8.270 nan 0.000 0.437 21 E N -1.718 118.434 120.200 -0.080 0.000 2.331 21 E HA 0.375 4.725 4.350 0.001 0.000 0.275 21 E C -0.218 176.349 176.600 -0.054 0.000 0.895 21 E CA 0.355 56.721 56.400 -0.058 0.000 0.753 21 E CB 1.783 31.457 29.700 -0.044 0.000 1.216 21 E HN 0.228 nan 8.360 nan 0.000 0.434 22 G N 3.555 112.330 108.800 -0.042 0.000 2.596 22 G HA2 -0.332 3.628 3.960 0.001 0.000 0.295 22 G HA3 -0.332 3.628 3.960 0.001 0.000 0.295 22 G C -0.201 174.677 174.900 -0.036 0.000 1.240 22 G CA 0.127 45.209 45.100 -0.031 0.000 0.985 22 G HN 0.699 nan 8.290 nan 0.000 0.555 23 D N 1.545 121.935 120.400 -0.015 0.000 2.479 23 D HA 0.069 4.709 4.640 0.001 0.000 0.257 23 D C 1.686 177.954 176.300 -0.053 0.000 1.230 23 D CA 0.340 54.338 54.000 -0.005 0.000 0.912 23 D CB 0.326 41.154 40.800 0.047 0.000 1.130 23 D HN 0.466 nan 8.370 nan 0.000 0.515 24 K N 2.766 123.082 120.400 -0.141 0.000 2.504 24 K HA -0.096 4.225 4.320 0.001 0.000 0.195 24 K C 0.715 177.126 176.600 -0.315 0.000 1.036 24 K CA 0.530 56.658 56.287 -0.265 0.000 0.984 24 K CB 0.329 32.612 32.500 -0.361 0.000 0.788 24 K HN 0.530 nan 8.250 nan 0.000 0.488 25 H N 0.226 119.347 119.070 0.085 0.000 2.652 25 H HA 0.247 4.803 4.556 0.000 0.000 0.274 25 H C -0.254 175.261 175.328 0.312 0.000 1.021 25 H CA 0.125 56.299 56.048 0.210 0.000 1.187 25 H CB 0.624 30.491 29.762 0.174 0.000 1.505 25 H HN -0.002 nan 8.280 nan 0.000 0.530 26 K N 0.805 121.343 120.400 0.229 0.000 2.435 26 K HA 0.459 4.779 4.320 0.001 0.000 0.251 26 K C -0.821 175.784 176.600 0.009 0.000 0.954 26 K CA -0.736 55.683 56.287 0.219 0.000 0.820 26 K CB 2.754 35.356 32.500 0.169 0.000 1.292 26 K HN -0.109 nan 8.250 nan 0.000 0.436 27 L N 3.449 124.675 121.223 0.005 0.000 2.281 27 L HA 0.296 4.636 4.340 0.001 0.000 0.285 27 L C 0.414 177.279 176.870 -0.008 0.000 1.074 27 L CA -0.434 54.366 54.840 -0.067 0.000 0.817 27 L CB 0.338 42.344 42.059 -0.088 0.000 1.168 27 L HN 0.560 nan 8.230 nan 0.000 0.434 28 K N 2.601 122.989 120.400 -0.020 0.000 2.117 28 K HA 0.295 4.616 4.320 0.001 0.000 0.240 28 K C 0.400 176.987 176.600 -0.021 0.000 1.031 28 K CA -0.740 55.540 56.287 -0.011 0.000 0.909 28 K CB 1.047 33.540 32.500 -0.011 0.000 1.097 28 K HN 0.301 nan 8.250 nan 0.000 0.492 29 K N 0.393 120.781 120.400 -0.020 0.000 2.044 29 K HA -0.212 4.109 4.320 0.001 0.000 0.210 29 K C 2.339 178.921 176.600 -0.029 0.000 1.049 29 K CA 2.465 58.734 56.287 -0.029 0.000 0.927 29 K CB -0.303 32.183 32.500 -0.023 0.000 0.713 29 K HN 0.770 nan 8.250 nan 0.000 0.443 30 S N 0.900 116.589 115.700 -0.018 0.000 2.383 30 S HA -0.162 4.308 4.470 0.001 0.000 0.227 30 S C 1.865 176.465 174.600 0.001 0.000 1.026 30 S CA 1.088 59.283 58.200 -0.010 0.000 0.981 30 S CB -0.248 62.949 63.200 -0.005 0.000 0.818 30 S HN 0.285 nan 8.310 nan 0.000 0.472 31 E N 0.824 121.024 120.200 0.001 0.000 2.077 31 E HA -0.066 4.284 4.350 0.001 0.000 0.193 31 E C 2.040 178.634 176.600 -0.009 0.000 0.989 31 E CA 1.155 57.574 56.400 0.032 0.000 0.800 31 E CB -0.295 29.401 29.700 -0.007 0.000 0.746 31 E HN 0.448 nan 8.360 nan 0.000 0.452 32 L N 1.753 122.941 121.223 -0.059 0.000 2.027 32 L HA -0.166 4.174 4.340 0.001 0.000 0.206 32 L C 2.214 179.018 176.870 -0.111 0.000 1.074 32 L CA 1.829 56.606 54.840 -0.105 0.000 0.745 32 L CB -0.336 41.655 42.059 -0.114 0.000 0.898 32 L HN -0.093 nan 8.230 nan 0.000 0.433 33 K N -0.196 120.159 120.400 -0.075 0.000 2.034 33 K HA -0.278 4.043 4.320 0.001 0.000 0.214 33 K C 1.963 178.526 176.600 -0.061 0.000 1.051 33 K CA 2.381 58.634 56.287 -0.056 0.000 0.931 33 K CB -0.223 32.258 32.500 -0.032 0.000 0.715 33 K HN 0.546 nan 8.250 nan 0.000 0.446 34 E N 0.677 120.852 120.200 -0.042 0.000 2.077 34 E HA -0.192 4.159 4.350 0.001 0.000 0.193 34 E C 2.136 178.604 176.600 -0.220 0.000 0.989 34 E CA 1.088 57.483 56.400 -0.009 0.000 0.800 34 E CB -0.122 29.684 29.700 0.177 0.000 0.746 34 E HN 0.319 nan 8.360 nan 0.000 0.452 35 L N 0.946 121.848 121.223 -0.535 0.000 2.017 35 L HA -0.186 4.155 4.340 0.001 0.000 0.208 35 L C 2.228 178.880 176.870 -0.363 0.000 1.073 35 L CA 1.249 55.499 54.840 -0.984 0.000 0.745 35 L CB -0.075 41.550 42.059 -0.723 0.000 0.894 35 L HN 0.135 nan 8.230 nan 0.000 0.432 36 I N 0.109 120.590 120.570 -0.148 0.000 2.252 36 I HA -0.278 3.893 4.170 0.001 0.000 0.245 36 I C 1.924 178.018 176.117 -0.039 0.000 1.102 36 I CA 1.131 62.429 61.300 -0.003 0.000 1.385 36 I CB -0.466 37.559 38.000 0.042 0.000 1.064 36 I HN 0.391 nan 8.210 nan 0.000 0.414 37 N N 0.779 119.441 118.700 -0.063 0.000 2.331 37 N HA -0.093 4.647 4.740 0.001 0.000 0.180 37 N C 1.423 176.897 175.510 -0.060 0.000 1.019 37 N CA 0.933 53.953 53.050 -0.050 0.000 0.881 37 N CB -0.327 38.141 38.487 -0.031 0.000 0.972 37 N HN 0.393 nan 8.380 nan 0.000 0.435 38 N N 0.330 118.993 118.700 -0.060 0.000 2.409 38 N HA 0.005 4.745 4.740 0.001 0.000 0.174 38 N C 0.627 176.122 175.510 -0.026 0.000 1.037 38 N CA 0.646 53.687 53.050 -0.016 0.000 0.898 38 N CB 0.397 38.942 38.487 0.097 0.000 1.010 38 N HN 0.232 nan 8.380 nan 0.000 0.445 39 E N -0.020 120.142 120.200 -0.063 0.000 2.485 39 E HA 0.240 4.590 4.350 0.001 0.000 0.213 39 E C 0.734 177.312 176.600 -0.036 0.000 0.923 39 E CA 0.056 56.441 56.400 -0.025 0.000 1.054 39 E CB 0.944 30.632 29.700 -0.019 0.000 1.077 39 E HN 0.201 nan 8.360 nan 0.000 0.509 40 L N 1.829 123.024 121.223 -0.047 0.000 3.141 40 L HA 0.166 4.506 4.340 0.001 0.000 0.267 40 L C 1.320 178.141 176.870 -0.082 0.000 1.281 40 L CA 0.048 54.865 54.840 -0.038 0.000 1.037 40 L CB 0.383 42.479 42.059 0.062 0.000 1.407 40 L HN -0.042 nan 8.230 nan 0.000 0.566 41 S N -2.392 113.191 115.700 -0.194 0.000 2.603 41 S HA -0.011 4.459 4.470 0.001 0.000 0.220 41 S C 1.353 175.711 174.600 -0.403 0.000 0.967 41 S CA 0.244 58.273 58.200 -0.284 0.000 0.920 41 S CB -0.261 62.732 63.200 -0.345 0.000 0.773 41 S HN 0.488 nan 8.310 nan 0.000 0.529 42 H N -0.849 118.155 119.070 -0.110 0.000 2.729 42 H HA 0.308 4.864 4.556 0.001 0.000 0.263 42 H C 0.601 175.987 175.328 0.098 0.000 0.961 42 H CA 0.190 56.196 56.048 -0.071 0.000 1.217 42 H CB 0.008 29.672 29.762 -0.162 0.000 1.447 42 H HN 0.433 nan 8.280 nan 0.000 0.496 43 F N 0.865 120.839 119.950 0.039 0.000 2.582 43 F HA 0.285 4.813 4.527 0.000 0.000 0.290 43 F C 0.939 176.691 175.800 -0.081 0.000 1.115 43 F CA 0.201 58.170 58.000 -0.051 0.000 1.445 43 F CB 0.310 39.274 39.000 -0.059 0.000 1.126 43 F HN -0.103 nan 8.300 nan 0.000 0.574 44 L N -0.290 121.013 121.223 0.133 0.000 2.354 44 L HA 0.363 4.703 4.340 0.001 0.000 0.264 44 L C 0.022 176.907 176.870 0.025 0.000 1.008 44 L CA -0.957 53.922 54.840 0.065 0.000 0.819 44 L CB 2.385 44.497 42.059 0.089 0.000 1.339 44 L HN -0.223 nan 8.230 nan 0.000 0.420 45 E N 1.222 121.432 120.200 0.016 0.000 2.373 45 E HA 0.037 4.387 4.350 0.001 0.000 0.267 45 E C -0.411 176.189 176.600 -0.001 0.000 1.032 45 E CA -0.139 56.263 56.400 0.002 0.000 0.889 45 E CB 1.103 30.805 29.700 0.003 0.000 0.984 45 E HN 0.429 nan 8.360 nan 0.000 0.425 46 E N 2.927 123.119 120.200 -0.013 0.000 2.452 46 E HA -0.076 4.274 4.350 0.001 0.000 0.261 46 E C -0.507 176.089 176.600 -0.007 0.000 0.987 46 E CA -0.487 55.903 56.400 -0.016 0.000 0.926 46 E CB 0.461 30.148 29.700 -0.022 0.000 0.934 46 E HN 0.225 nan 8.360 nan 0.000 0.452 47 I N 5.826 126.392 120.570 -0.006 0.000 2.337 47 I HA 0.048 4.218 4.170 0.001 0.000 0.291 47 I C 0.924 177.036 176.117 -0.008 0.000 1.046 47 I CA 0.295 61.592 61.300 -0.006 0.000 1.324 47 I CB 0.735 38.729 38.000 -0.009 0.000 1.409 47 I HN 0.671 nan 8.210 nan 0.000 0.494 48 K N 3.749 124.145 120.400 -0.006 0.000 2.266 48 K HA 0.139 4.459 4.320 0.001 0.000 0.209 48 K C 0.105 176.701 176.600 -0.006 0.000 1.065 48 K CA -0.073 56.210 56.287 -0.006 0.000 0.946 48 K CB 0.297 32.794 32.500 -0.005 0.000 1.069 48 K HN 0.449 nan 8.250 nan 0.000 0.472 49 E N 2.288 122.485 120.200 -0.005 0.000 2.344 49 E HA -0.060 4.290 4.350 0.001 0.000 0.270 49 E C 0.672 177.267 176.600 -0.007 0.000 1.021 49 E CA 0.219 56.616 56.400 -0.005 0.000 0.887 49 E CB 1.354 31.052 29.700 -0.004 0.000 0.997 49 E HN 0.108 nan 8.360 nan 0.000 0.429 50 Q N 2.644 122.440 119.800 -0.007 0.000 2.133 50 Q HA -0.243 4.097 4.340 0.001 0.000 0.208 50 Q C 1.359 177.353 176.000 -0.010 0.000 0.991 50 Q CA 1.757 57.555 55.803 -0.009 0.000 0.867 50 Q CB 0.060 28.793 28.738 -0.008 0.000 0.911 50 Q HN 0.419 nan 8.270 nan 0.000 0.417 51 E N -0.716 119.479 120.200 -0.007 0.000 2.130 51 E HA -0.155 4.196 4.350 0.001 0.000 0.196 51 E C 2.002 178.596 176.600 -0.009 0.000 0.998 51 E CA 1.371 57.767 56.400 -0.007 0.000 0.806 51 E CB -0.266 29.432 29.700 -0.005 0.000 0.738 51 E HN 0.307 nan 8.360 nan 0.000 0.459 52 V N 0.685 120.594 119.914 -0.009 0.000 2.307 52 V HA -0.216 3.904 4.120 0.001 0.000 0.245 52 V C 2.587 178.670 176.094 -0.018 0.000 1.045 52 V CA 1.339 63.634 62.300 -0.009 0.000 1.024 52 V CB -0.534 31.286 31.823 -0.005 0.000 0.651 52 V HN 0.067 nan 8.190 nan 0.000 0.449 53 V N 0.298 120.199 119.914 -0.022 0.000 2.332 53 V HA -0.297 3.823 4.120 0.001 0.000 0.248 53 V C 2.285 178.357 176.094 -0.036 0.000 1.055 53 V CA 2.274 64.554 62.300 -0.034 0.000 1.038 53 V CB -0.800 31.006 31.823 -0.029 0.000 0.651 53 V HN 0.536 nan 8.190 nan 0.000 0.450 54 D N -0.191 120.194 120.400 -0.024 0.000 2.117 54 D HA -0.117 4.523 4.640 0.001 0.000 0.197 54 D C 2.294 178.581 176.300 -0.021 0.000 0.987 54 D CA 1.012 54.999 54.000 -0.020 0.000 0.829 54 D CB -0.200 40.592 40.800 -0.013 0.000 0.961 54 D HN 0.295 nan 8.370 nan 0.000 0.460 55 K N 0.519 120.907 120.400 -0.019 0.000 2.062 55 K HA -0.005 4.315 4.320 0.001 0.000 0.205 55 K C 2.320 178.906 176.600 -0.024 0.000 1.051 55 K CA 0.246 56.524 56.287 -0.015 0.000 0.941 55 K CB -0.826 31.669 32.500 -0.008 0.000 0.719 55 K HN 0.094 nan 8.250 nan 0.000 0.440 56 V N 1.755 121.646 119.914 -0.038 0.000 2.255 56 V HA -0.277 3.844 4.120 0.001 0.000 0.247 56 V C 2.500 178.540 176.094 -0.090 0.000 1.051 56 V CA 2.057 64.315 62.300 -0.071 0.000 1.018 56 V CB -0.507 31.247 31.823 -0.115 0.000 0.641 56 V HN 0.240 nan 8.190 nan 0.000 0.445 57 M N 0.515 120.067 119.600 -0.080 0.000 2.108 57 M HA -0.179 4.301 4.480 0.001 0.000 0.261 57 M C 1.985 178.263 176.300 -0.036 0.000 1.066 57 M CA 2.115 57.377 55.300 -0.065 0.000 1.107 57 M CB -0.588 31.984 32.600 -0.047 0.000 1.356 57 M HN 0.337 nan 8.290 nan 0.000 0.406 58 E N -0.784 119.401 120.200 -0.025 0.000 2.118 58 E HA -0.155 4.195 4.350 0.001 0.000 0.195 58 E C 1.717 178.311 176.600 -0.009 0.000 0.992 58 E CA 2.142 58.534 56.400 -0.012 0.000 0.804 58 E CB -0.490 29.205 29.700 -0.009 0.000 0.741 58 E HN 0.589 nan 8.360 nan 0.000 0.458 59 T N 0.365 114.911 114.554 -0.012 0.000 2.720 59 T HA -0.112 4.239 4.350 0.001 0.000 0.268 59 T C 1.646 176.347 174.700 0.002 0.000 1.037 59 T CA 1.421 63.521 62.100 -0.000 0.000 1.144 59 T CB -0.139 68.735 68.868 0.010 0.000 0.864 59 T HN 0.157 nan 8.240 nan 0.000 0.444 60 L N 0.168 121.382 121.223 -0.015 0.000 2.416 60 L HA 0.188 4.529 4.340 0.001 0.000 0.216 60 L C 0.758 177.633 176.870 0.009 0.000 1.098 60 L CA 0.224 55.060 54.840 -0.006 0.000 0.840 60 L CB -0.059 41.966 42.059 -0.056 0.000 0.981 60 L HN 0.125 nan 8.230 nan 0.000 0.462 61 D N 0.308 120.710 120.400 0.004 0.000 2.393 61 D HA 0.029 4.670 4.640 0.001 0.000 0.232 61 D C 0.715 177.024 176.300 0.016 0.000 1.192 61 D CA 0.114 54.124 54.000 0.015 0.000 0.882 61 D CB 0.490 41.297 40.800 0.011 0.000 1.038 61 D HN -0.068 nan 8.370 nan 0.000 0.499 62 N N 2.281 120.993 118.700 0.020 0.000 2.392 62 N HA -0.050 4.690 4.740 0.001 0.000 0.177 62 N C 0.377 175.897 175.510 0.017 0.000 1.066 62 N CA 0.384 53.443 53.050 0.016 0.000 0.895 62 N CB 0.354 38.849 38.487 0.014 0.000 0.988 62 N HN 0.554 nan 8.380 nan 0.000 0.457 63 D N -1.452 118.962 120.400 0.023 0.000 2.402 63 D HA 0.214 4.854 4.640 0.001 0.000 0.216 63 D C 1.177 177.491 176.300 0.022 0.000 1.128 63 D CA 0.108 54.122 54.000 0.023 0.000 0.833 63 D CB -0.073 40.744 40.800 0.029 0.000 0.971 63 D HN 0.127 nan 8.370 nan 0.000 0.503 64 G N 1.955 110.766 108.800 0.020 0.000 2.234 64 G HA2 -0.373 3.587 3.960 0.001 0.000 0.260 64 G HA3 -0.373 3.587 3.960 0.001 0.000 0.260 64 G C 0.788 175.699 174.900 0.019 0.000 0.987 64 G CA 0.560 45.670 45.100 0.017 0.000 0.625 64 G HN 0.535 nan 8.290 nan 0.000 0.532 65 D N 0.802 121.217 120.400 0.025 0.000 2.378 65 D HA 0.309 4.949 4.640 0.001 0.000 0.227 65 D C 1.926 178.242 176.300 0.026 0.000 1.012 65 D CA 1.164 55.181 54.000 0.028 0.000 0.905 65 D CB -0.859 39.963 40.800 0.037 0.000 0.895 65 D HN 1.743 nan 8.370 nan 0.000 0.532 66 G N -0.343 108.470 108.800 0.022 0.000 2.179 66 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 66 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 66 G C 0.052 174.962 174.900 0.018 0.000 0.977 66 G CA 0.446 45.555 45.100 0.015 0.000 0.641 66 G HN 0.518 nan 8.290 nan 0.000 0.533 67 E N -1.430 118.790 120.200 0.033 0.000 2.393 67 E HA 0.585 4.935 4.350 0.001 0.000 0.265 67 E C -0.732 175.909 176.600 0.068 0.000 0.941 67 E CA -0.625 55.801 56.400 0.044 0.000 0.801 67 E CB 2.127 31.861 29.700 0.056 0.000 1.313 67 E HN 0.300 nan 8.360 nan 0.000 0.435 68 C N 2.465 121.824 119.300 0.099 0.000 2.301 68 C HA 0.347 4.808 4.460 0.001 0.000 0.323 68 C C -0.454 174.699 174.990 0.272 0.000 1.265 68 C CA -0.544 58.565 59.018 0.150 0.000 1.503 68 C CB -0.923 26.903 27.740 0.144 0.000 2.195 68 C HN 0.734 nan 8.230 nan 0.000 0.477 69 D N 2.954 123.498 120.400 0.239 0.000 2.478 69 D HA 0.117 4.757 4.640 0.001 0.000 0.269 69 D C 0.792 177.189 176.300 0.161 0.000 1.232 69 D CA -0.820 53.356 54.000 0.293 0.000 1.059 69 D CB 0.110 41.024 40.800 0.190 0.000 1.104 69 D HN 0.426 nan 8.370 nan 0.000 0.566 70 F N -0.363 119.419 119.950 -0.281 0.000 2.134 70 F HA -0.137 4.391 4.527 0.001 0.000 0.299 70 F C 2.508 178.204 175.800 -0.174 0.000 1.097 70 F CA 1.988 59.570 58.000 -0.696 0.000 1.264 70 F CB -0.154 38.358 39.000 -0.814 0.000 1.001 70 F HN 0.498 nan 8.300 nan 0.000 0.479 71 Q N 0.355 120.114 119.800 -0.068 0.000 2.061 71 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 71 Q C 1.992 177.922 176.000 -0.115 0.000 0.984 71 Q CA 2.317 58.067 55.803 -0.088 0.000 0.846 71 Q CB -0.301 28.445 28.738 0.012 0.000 0.902 71 Q HN 0.585 nan 8.270 nan 0.000 0.421 72 E N -0.337 119.847 120.200 -0.027 0.000 2.106 72 E HA -0.170 4.180 4.350 0.001 0.000 0.192 72 E C 1.670 178.301 176.600 0.052 0.000 0.984 72 E CA 1.064 57.476 56.400 0.019 0.000 0.806 72 E CB -0.212 29.527 29.700 0.066 0.000 0.750 72 E HN 0.392 nan 8.360 nan 0.000 0.458 73 F N 1.174 121.051 119.950 -0.121 0.000 2.134 73 F HA -0.185 4.342 4.527 0.000 0.000 0.299 73 F C 2.024 177.723 175.800 -0.170 0.000 1.097 73 F CA 1.169 59.129 58.000 -0.066 0.000 1.264 73 F CB -0.016 38.955 39.000 -0.048 0.000 1.001 73 F HN -0.051 nan 8.300 nan 0.000 0.479 74 M N 0.413 119.666 119.600 -0.578 0.000 2.202 74 M HA -0.157 4.324 4.480 0.001 0.000 0.262 74 M C 2.451 178.548 176.300 -0.339 0.000 1.063 74 M CA 1.545 56.502 55.300 -0.572 0.000 1.097 74 M CB -1.936 30.358 32.600 -0.510 0.000 1.382 74 M HN 0.350 nan 8.290 nan 0.000 0.413 75 A N -0.566 122.134 122.820 -0.200 0.000 1.929 75 A HA -0.161 4.160 4.320 0.001 0.000 0.216 75 A C 2.037 179.578 177.584 -0.073 0.000 1.176 75 A CA 0.924 52.894 52.037 -0.111 0.000 0.628 75 A CB -0.908 18.062 19.000 -0.049 0.000 0.816 75 A HN 0.397 nan 8.150 nan 0.000 0.444 76 F N 0.974 120.789 119.950 -0.225 0.000 2.095 76 F HA -0.178 4.349 4.527 0.000 0.000 0.298 76 F C 2.275 177.910 175.800 -0.275 0.000 1.104 76 F CA 1.860 59.736 58.000 -0.207 0.000 1.232 76 F CB -0.636 38.269 39.000 -0.158 0.000 0.987 76 F HN 0.031 nan 8.300 nan 0.000 0.475 77 V N 0.538 120.106 119.914 -0.577 0.000 2.332 77 V HA -0.333 3.788 4.120 0.001 0.000 0.248 77 V C 2.768 178.622 176.094 -0.400 0.000 1.055 77 V CA 1.919 63.854 62.300 -0.608 0.000 1.038 77 V CB -1.597 29.850 31.823 -0.627 0.000 0.651 77 V HN 0.496 nan 8.190 nan 0.000 0.450 78 A N -0.822 121.816 122.820 -0.304 0.000 1.933 78 A HA -0.252 4.069 4.320 0.001 0.000 0.218 78 A C 2.218 179.679 177.584 -0.204 0.000 1.175 78 A CA 2.270 54.177 52.037 -0.216 0.000 0.628 78 A CB -0.460 18.442 19.000 -0.164 0.000 0.814 78 A HN 0.523 nan 8.150 nan 0.000 0.444 79 M N -0.785 118.686 119.600 -0.216 0.000 2.067 79 M HA -0.133 4.347 4.480 0.001 0.000 0.260 79 M C 2.103 178.264 176.300 -0.231 0.000 1.069 79 M CA 1.622 56.818 55.300 -0.174 0.000 1.117 79 M CB -0.487 32.050 32.600 -0.105 0.000 1.334 79 M HN 0.243 nan 8.290 nan 0.000 0.407 80 V N -0.124 119.565 119.914 -0.374 0.000 2.343 80 V HA -0.231 3.890 4.120 0.001 0.000 0.247 80 V C 2.311 178.246 176.094 -0.264 0.000 1.051 80 V CA 2.240 64.336 62.300 -0.340 0.000 1.036 80 V CB -1.335 30.214 31.823 -0.456 0.000 0.654 80 V HN 0.516 nan 8.190 nan 0.000 0.451 81 T N -0.165 114.245 114.554 -0.240 0.000 2.746 81 T HA -0.200 4.151 4.350 0.001 0.000 0.267 81 T C 1.968 176.564 174.700 -0.173 0.000 1.039 81 T CA 2.080 64.065 62.100 -0.191 0.000 1.142 81 T CB -0.462 68.313 68.868 -0.155 0.000 0.866 81 T HN 0.573 nan 8.240 nan 0.000 0.444 82 T N 2.196 116.661 114.554 -0.150 0.000 2.708 82 T HA -0.056 4.295 4.350 0.001 0.000 0.266 82 T C 2.463 177.120 174.700 -0.071 0.000 1.037 82 T CA 1.206 63.258 62.100 -0.081 0.000 1.146 82 T CB -0.694 68.127 68.868 -0.078 0.000 0.865 82 T HN 0.449 nan 8.240 nan 0.000 0.435 83 A N 0.550 123.292 122.820 -0.130 0.000 1.917 83 A HA -0.208 4.112 4.320 0.001 0.000 0.219 83 A C 2.751 180.204 177.584 -0.218 0.000 1.182 83 A CA 1.934 53.883 52.037 -0.146 0.000 0.633 83 A CB -1.499 17.400 19.000 -0.169 0.000 0.819 83 A HN 0.658 nan 8.150 nan 0.000 0.448 84 C N -1.538 117.549 119.300 -0.355 0.000 2.446 84 C HA -0.088 4.373 4.460 0.001 0.000 0.277 84 C C 2.631 177.227 174.990 -0.657 0.000 1.275 84 C CA 1.483 60.121 59.018 -0.634 0.000 1.727 84 C CB -1.371 25.900 27.740 -0.781 0.000 2.010 84 C HN 0.795 nan 8.230 nan 0.000 0.486 85 H N 0.981 119.798 119.070 -0.422 0.000 2.319 85 H HA -0.124 4.433 4.556 0.000 0.000 0.299 85 H C 2.056 177.393 175.328 0.015 0.000 1.092 85 H CA 2.570 58.519 56.048 -0.165 0.000 1.302 85 H CB -0.343 29.354 29.762 -0.108 0.000 1.373 85 H HN 0.644 nan 8.280 nan 0.000 0.497 86 E N -0.905 119.250 120.200 -0.074 0.000 2.150 86 E HA -0.133 4.218 4.350 0.001 0.000 0.193 86 E C 1.853 178.433 176.600 -0.034 0.000 0.985 86 E CA 0.774 57.134 56.400 -0.067 0.000 0.814 86 E CB -0.239 29.446 29.700 -0.024 0.000 0.752 86 E HN 0.432 nan 8.360 nan 0.000 0.466 87 F N 1.378 121.200 119.950 -0.213 0.000 2.095 87 F HA -0.137 4.390 4.527 0.000 0.000 0.298 87 F C 0.687 176.492 175.800 0.008 0.000 1.104 87 F CA 0.851 58.764 58.000 -0.144 0.000 1.232 87 F CB -0.035 38.829 39.000 -0.227 0.000 0.987 87 F HN -0.194 nan 8.300 nan 0.000 0.475 88 F N 1.042 120.822 119.950 -0.283 0.000 2.440 88 F HA 0.286 4.814 4.527 0.001 0.000 0.323 88 F C 0.589 175.988 175.800 -0.668 0.000 1.192 88 F CA -1.064 56.647 58.000 -0.482 0.000 1.252 88 F CB -0.336 38.444 39.000 -0.365 0.000 1.214 88 F HN -0.177 nan 8.300 nan 0.000 0.578 89 E N -0.320 119.618 120.200 -0.436 0.000 2.249 89 E HA 0.235 4.585 4.350 0.001 0.000 0.280 89 E C -1.090 175.169 176.600 -0.569 0.000 1.016 89 E CA -0.082 56.053 56.400 -0.442 0.000 0.830 89 E CB 0.373 29.915 29.700 -0.262 0.000 1.081 89 E HN 0.524 nan 8.360 nan 0.000 0.395 90 H N 1.798 120.844 119.070 -0.041 0.000 2.575 90 H HA 0.353 4.909 4.556 0.000 0.000 0.256 90 H C -0.586 174.734 175.328 -0.013 0.000 1.162 90 H CA -0.371 55.669 56.048 -0.013 0.000 0.969 90 H CB 0.711 30.471 29.762 -0.004 0.000 1.796 90 H HN 0.359 nan 8.280 nan 0.000 0.607 91 E N 0.000 120.219 120.200 0.032 0.000 2.725 91 E HA 0.000 4.350 4.350 0.001 0.000 0.291 91 E CA 0.000 56.412 56.400 0.019 0.000 0.976 91 E CB 0.000 29.702 29.700 0.003 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440