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 3lr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGNSHTTPW TNPGLAENFM NSFMQGLSSM PGFTASQLDD MSTIAQSMVQ DATA SEQUENCE SIQSLAAQGR TSPNKLQALN MAFASSMAQI AASEEGGGSL STKTSSIASA DATA SEQUENCE MSNAFLQTTG VVNQPFINEI TQLVSMFAQA G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 S N -0.601 115.117 115.700 0.031 0.000 2.540 2 S HA 0.421 4.892 4.470 0.001 0.000 0.218 2 S C 1.580 176.202 174.600 0.037 0.000 0.977 2 S CA 1.130 59.346 58.200 0.027 0.000 0.918 2 S CB 0.850 64.065 63.200 0.024 0.000 0.806 2 S HN 2.517 nan 8.310 nan 0.000 0.496 3 G N 2.574 111.412 108.800 0.062 0.000 2.147 3 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 3 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 3 G C 0.555 175.531 174.900 0.128 0.000 1.005 3 G CA 0.237 45.405 45.100 0.114 0.000 0.713 3 G HN 0.450 nan 8.290 nan 0.000 0.515 4 N N 0.464 119.220 118.700 0.094 0.000 2.459 4 N HA 0.004 4.744 4.740 0.001 0.000 0.181 4 N C 2.191 177.723 175.510 0.036 0.000 1.046 4 N CA 1.425 54.510 53.050 0.058 0.000 0.904 4 N CB 0.012 38.521 38.487 0.037 0.000 0.964 4 N HN 0.798 nan 8.380 nan 0.000 0.444 5 S N -1.454 114.271 115.700 0.041 0.000 2.568 5 S HA 0.166 4.636 4.470 0.001 0.000 0.232 5 S C -0.050 174.323 174.600 -0.378 0.000 0.975 5 S CA -0.369 57.755 58.200 -0.127 0.000 0.949 5 S CB -0.247 62.860 63.200 -0.154 0.000 0.829 5 S HN 0.219 nan 8.310 nan 0.000 0.479 6 H N 1.450 120.532 119.070 0.020 0.000 2.535 6 H HA 0.336 4.893 4.556 0.001 0.000 0.232 6 H C 0.728 176.072 175.328 0.026 0.000 1.405 6 H CA 0.097 56.157 56.048 0.021 0.000 1.224 6 H CB 0.562 30.330 29.762 0.011 0.000 1.763 6 H HN 0.465 nan 8.280 nan 0.000 0.529 7 T N -3.040 111.563 114.554 0.081 0.000 3.044 7 T HA 0.133 4.484 4.350 0.001 0.000 0.260 7 T C 0.797 175.552 174.700 0.092 0.000 1.019 7 T CA 0.177 62.324 62.100 0.079 0.000 0.921 7 T CB 0.336 69.239 68.868 0.058 0.000 1.053 7 T HN 0.393 nan 8.240 nan 0.000 0.533 8 T N -1.746 112.872 114.554 0.107 0.000 2.883 8 T HA 0.559 4.910 4.350 0.001 0.000 0.296 8 T C -2.702 172.067 174.700 0.115 0.000 1.117 8 T CA -1.850 60.353 62.100 0.172 0.000 1.006 8 T CB 1.847 70.877 68.868 0.269 0.000 1.191 8 T HN -0.352 nan 8.240 nan 0.000 0.508 9 P HA 0.003 nan 4.420 nan 0.000 0.226 9 P C 0.651 177.671 177.300 -0.466 0.000 1.146 9 P CA 0.843 63.721 63.100 -0.370 0.000 0.773 9 P CB 0.035 31.186 31.700 -0.916 0.000 0.772 10 W N -0.879 120.323 121.300 -0.163 0.000 2.942 10 W HA 0.123 4.785 4.660 0.002 0.000 0.263 10 W C 1.149 177.614 176.519 -0.090 0.000 1.296 10 W CA 1.250 58.513 57.345 -0.137 0.000 1.504 10 W CB -0.324 29.049 29.460 -0.144 0.000 1.096 10 W HN 0.120 nan 8.180 nan 0.000 0.639 11 T N -3.665 110.951 114.554 0.104 0.000 3.043 11 T HA 0.104 4.455 4.350 0.001 0.000 0.272 11 T C 0.044 174.793 174.700 0.083 0.000 0.990 11 T CA -0.005 62.115 62.100 0.033 0.000 0.897 11 T CB 0.001 68.829 68.868 -0.066 0.000 1.111 11 T HN -0.185 nan 8.240 nan 0.000 0.529 12 N N 1.577 120.311 118.700 0.056 0.000 2.533 12 N HA 0.337 5.078 4.740 0.001 0.000 0.289 12 N C -2.618 172.883 175.510 -0.015 0.000 1.103 12 N CA -1.991 51.102 53.050 0.072 0.000 0.877 12 N CB 2.696 41.233 38.487 0.085 0.000 1.419 12 N HN -0.173 nan 8.380 nan 0.000 0.517 13 P HA -0.013 nan 4.420 nan 0.000 0.217 13 P C 1.300 178.558 177.300 -0.070 0.000 1.150 13 P CA 1.109 64.173 63.100 -0.061 0.000 0.832 13 P CB 0.166 31.840 31.700 -0.042 0.000 0.787 14 G N 0.307 109.080 108.800 -0.045 0.000 2.440 14 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 14 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 14 G C 1.618 176.489 174.900 -0.048 0.000 1.154 14 G CA 0.570 45.645 45.100 -0.043 0.000 0.767 14 G HN 0.232 nan 8.290 nan 0.000 0.552 15 L N 0.573 121.771 121.223 -0.041 0.000 2.093 15 L HA -0.019 4.322 4.340 0.001 0.000 0.208 15 L C 3.411 180.221 176.870 -0.099 0.000 1.085 15 L CA 0.863 55.679 54.840 -0.040 0.000 0.755 15 L CB -0.385 41.669 42.059 -0.008 0.000 0.904 15 L HN 0.309 nan 8.230 nan 0.000 0.435 16 A N 0.217 122.929 122.820 -0.180 0.000 1.908 16 A HA -0.240 4.081 4.320 0.001 0.000 0.218 16 A C 2.142 179.596 177.584 -0.216 0.000 1.181 16 A CA 1.828 53.690 52.037 -0.291 0.000 0.627 16 A CB -0.440 18.356 19.000 -0.340 0.000 0.818 16 A HN 0.455 nan 8.150 nan 0.000 0.445 17 E N -0.020 120.083 120.200 -0.160 0.000 2.051 17 E HA -0.188 4.163 4.350 0.001 0.000 0.192 17 E C 1.895 178.422 176.600 -0.121 0.000 0.991 17 E CA 1.266 57.579 56.400 -0.144 0.000 0.799 17 E CB -0.212 29.429 29.700 -0.099 0.000 0.748 17 E HN 0.557 nan 8.360 nan 0.000 0.449 18 N N 0.583 119.236 118.700 -0.078 0.000 2.084 18 N HA -0.175 4.566 4.740 0.001 0.000 0.190 18 N C 1.603 177.076 175.510 -0.061 0.000 1.030 18 N CA 0.885 53.902 53.050 -0.055 0.000 0.849 18 N CB -0.572 37.901 38.487 -0.024 0.000 1.012 18 N HN 0.117 nan 8.380 nan 0.000 0.423 19 F N 1.465 121.288 119.950 -0.212 0.000 2.091 19 F HA -0.188 4.340 4.527 0.002 0.000 0.299 19 F C 2.281 177.925 175.800 -0.261 0.000 1.103 19 F CA 1.542 59.389 58.000 -0.255 0.000 1.228 19 F CB -0.156 38.606 39.000 -0.397 0.000 0.984 19 F HN -0.027 nan 8.300 nan 0.000 0.477 20 M N -0.078 119.366 119.600 -0.260 0.000 2.132 20 M HA -0.204 4.277 4.480 0.001 0.000 0.263 20 M C 1.851 178.024 176.300 -0.211 0.000 1.065 20 M CA 2.089 57.050 55.300 -0.564 0.000 1.122 20 M CB -0.739 31.340 32.600 -0.868 0.000 1.365 20 M HN 0.196 nan 8.290 nan 0.000 0.411 21 N N -0.200 118.410 118.700 -0.149 0.000 2.120 21 N HA -0.162 4.579 4.740 0.001 0.000 0.188 21 N C 1.797 177.270 175.510 -0.061 0.000 1.024 21 N CA 1.588 54.597 53.050 -0.069 0.000 0.852 21 N CB -0.101 38.347 38.487 -0.065 0.000 1.003 21 N HN 0.205 nan 8.380 nan 0.000 0.424 22 S N -0.081 115.552 115.700 -0.112 0.000 2.387 22 S HA -0.096 4.375 4.470 0.001 0.000 0.226 22 S C 1.684 176.200 174.600 -0.140 0.000 1.026 22 S CA 0.510 58.633 58.200 -0.127 0.000 0.972 22 S CB -0.399 62.714 63.200 -0.145 0.000 0.814 22 S HN 0.402 nan 8.310 nan 0.000 0.477 23 F N 1.531 121.294 119.950 -0.311 0.000 2.095 23 F HA -0.103 4.425 4.527 0.000 0.000 0.298 23 F C 2.094 177.850 175.800 -0.074 0.000 1.104 23 F CA 1.999 59.874 58.000 -0.209 0.000 1.232 23 F CB -0.406 38.536 39.000 -0.096 0.000 0.987 23 F HN 0.257 nan 8.300 nan 0.000 0.475 24 M N 0.747 120.386 119.600 0.066 0.000 2.175 24 M HA -0.169 4.312 4.480 0.001 0.000 0.264 24 M C 2.160 178.374 176.300 -0.143 0.000 1.063 24 M CA 1.622 56.906 55.300 -0.027 0.000 1.119 24 M CB -0.791 31.888 32.600 0.132 0.000 1.377 24 M HN 0.290 nan 8.290 nan 0.000 0.415 25 Q N -1.170 118.565 119.800 -0.108 0.000 2.030 25 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 25 Q C 2.041 177.961 176.000 -0.132 0.000 0.986 25 Q CA 1.615 57.358 55.803 -0.100 0.000 0.843 25 Q CB -0.743 27.951 28.738 -0.073 0.000 0.904 25 Q HN 0.684 nan 8.270 nan 0.000 0.420 26 G N 1.042 109.737 108.800 -0.175 0.000 2.421 26 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 26 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 26 G C 1.379 176.153 174.900 -0.210 0.000 1.171 26 G CA 0.702 45.698 45.100 -0.173 0.000 0.775 26 G HN 0.249 nan 8.290 nan 0.000 0.543 27 L N 1.401 122.398 121.223 -0.377 0.000 2.129 27 L HA -0.097 4.244 4.340 0.001 0.000 0.212 27 L C 2.857 179.625 176.870 -0.171 0.000 1.087 27 L CA 2.293 56.914 54.840 -0.365 0.000 0.757 27 L CB -0.441 41.207 42.059 -0.684 0.000 0.896 27 L HN 0.287 nan 8.230 nan 0.000 0.434 28 S N -2.274 113.338 115.700 -0.147 0.000 2.507 28 S HA -0.059 4.412 4.470 0.001 0.000 0.235 28 S C 1.631 176.213 174.600 -0.031 0.000 0.988 28 S CA 1.168 59.325 58.200 -0.071 0.000 0.944 28 S CB -0.224 62.935 63.200 -0.068 0.000 0.762 28 S HN 0.544 nan 8.310 nan 0.000 0.526 29 S N 0.622 116.299 115.700 -0.038 0.000 2.593 29 S HA 0.463 4.934 4.470 0.001 0.000 0.236 29 S C -0.009 174.590 174.600 -0.001 0.000 0.991 29 S CA -0.361 57.829 58.200 -0.017 0.000 0.963 29 S CB 0.124 63.309 63.200 -0.025 0.000 0.865 29 S HN 0.466 nan 8.310 nan 0.000 0.488 30 M N 2.053 121.662 119.600 0.015 0.000 2.644 30 M HA 0.463 4.944 4.480 0.001 0.000 0.316 30 M C -2.590 173.755 176.300 0.076 0.000 1.200 30 M CA -2.254 53.071 55.300 0.041 0.000 0.944 30 M CB 1.143 33.769 32.600 0.042 0.000 1.691 30 M HN -0.140 nan 8.290 nan 0.000 0.471 31 P HA 0.329 nan 4.420 nan 0.000 0.272 31 P C 0.435 177.713 177.300 -0.037 0.000 1.230 31 P CA 0.157 63.263 63.100 0.011 0.000 0.788 31 P CB 0.588 32.278 31.700 -0.016 0.000 0.949 32 G N -0.942 107.790 108.800 -0.113 0.000 2.184 32 G HA2 -0.168 3.793 3.960 0.001 0.000 0.206 32 G HA3 -0.168 3.793 3.960 0.001 0.000 0.206 32 G C -0.369 174.203 174.900 -0.546 0.000 0.995 32 G CA -0.581 44.312 45.100 -0.345 0.000 0.651 32 G HN 0.367 nan 8.290 nan 0.000 0.511 33 F N 1.841 121.790 119.950 -0.001 0.000 2.520 33 F HA 0.648 5.176 4.527 0.000 0.000 0.322 33 F C 0.989 176.790 175.800 0.001 0.000 1.103 33 F CA -0.134 57.868 58.000 0.003 0.000 0.926 33 F CB 1.873 40.874 39.000 0.002 0.000 1.154 33 F HN 0.198 nan 8.300 nan 0.000 0.453 34 T N -0.790 113.875 114.554 0.185 0.000 2.788 34 T HA 0.467 4.818 4.350 0.001 0.000 0.287 34 T C 1.218 175.984 174.700 0.109 0.000 1.007 34 T CA -0.143 62.023 62.100 0.109 0.000 1.005 34 T CB 1.326 70.240 68.868 0.077 0.000 1.012 34 T HN 0.698 nan 8.240 nan 0.000 0.530 35 A N 0.777 123.636 122.820 0.066 0.000 1.902 35 A HA -0.033 4.288 4.320 0.001 0.000 0.217 35 A C 2.695 180.303 177.584 0.040 0.000 1.181 35 A CA 2.161 54.225 52.037 0.045 0.000 0.623 35 A CB -1.451 17.567 19.000 0.030 0.000 0.818 35 A HN 0.974 nan 8.150 nan 0.000 0.443 36 S N -0.911 114.815 115.700 0.044 0.000 2.383 36 S HA -0.210 4.261 4.470 0.001 0.000 0.227 36 S C 2.105 176.732 174.600 0.044 0.000 1.026 36 S CA 1.611 59.833 58.200 0.038 0.000 0.981 36 S CB -0.357 62.865 63.200 0.036 0.000 0.818 36 S HN 0.672 nan 8.310 nan 0.000 0.472 37 Q N 0.366 120.210 119.800 0.074 0.000 2.046 37 Q HA 0.043 4.383 4.340 0.001 0.000 0.200 37 Q C 2.305 178.313 176.000 0.012 0.000 0.975 37 Q CA 1.632 57.488 55.803 0.089 0.000 0.836 37 Q CB -0.336 28.537 28.738 0.225 0.000 0.896 37 Q HN 0.511 nan 8.270 nan 0.000 0.428 38 L N 0.769 121.994 121.223 0.004 0.000 2.079 38 L HA -0.247 4.094 4.340 0.001 0.000 0.210 38 L C 2.147 178.999 176.870 -0.030 0.000 1.081 38 L CA 1.268 56.074 54.840 -0.058 0.000 0.752 38 L CB -0.425 41.616 42.059 -0.029 0.000 0.896 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 D N -0.116 120.282 120.400 -0.003 0.000 2.144 39 D HA -0.198 4.443 4.640 0.001 0.000 0.200 39 D C 1.701 178.004 176.300 0.005 0.000 0.978 39 D CA 1.289 55.291 54.000 0.004 0.000 0.833 39 D CB 0.076 40.882 40.800 0.010 0.000 0.961 39 D HN 0.197 nan 8.370 nan 0.000 0.470 40 D N -0.836 119.566 120.400 0.004 0.000 2.123 40 D HA -0.055 4.586 4.640 0.001 0.000 0.200 40 D C 2.171 178.472 176.300 0.002 0.000 0.976 40 D CA 0.729 54.732 54.000 0.006 0.000 0.831 40 D CB -0.181 40.625 40.800 0.010 0.000 0.974 40 D HN 0.332 nan 8.370 nan 0.000 0.469 41 M N -0.112 119.479 119.600 -0.015 0.000 2.132 41 M HA -0.120 4.361 4.480 0.001 0.000 0.263 41 M C 2.325 178.655 176.300 0.049 0.000 1.065 41 M CA 0.926 56.222 55.300 -0.008 0.000 1.122 41 M CB -0.210 32.350 32.600 -0.068 0.000 1.365 41 M HN -0.110 nan 8.290 nan 0.000 0.411 42 S N -0.312 115.409 115.700 0.035 0.000 2.382 42 S HA -0.136 4.335 4.470 0.001 0.000 0.228 42 S C 1.857 176.487 174.600 0.049 0.000 1.027 42 S CA 1.869 60.099 58.200 0.050 0.000 0.991 42 S CB -0.257 62.955 63.200 0.021 0.000 0.823 42 S HN 0.458 nan 8.310 nan 0.000 0.469 43 T N 2.624 117.198 114.554 0.033 0.000 2.737 43 T HA 0.009 4.360 4.350 0.001 0.000 0.265 43 T C 1.708 176.431 174.700 0.039 0.000 1.038 43 T CA 1.237 63.354 62.100 0.028 0.000 1.144 43 T CB -0.209 68.669 68.868 0.017 0.000 0.866 43 T HN 0.295 nan 8.240 nan 0.000 0.434 44 I N 1.727 122.324 120.570 0.045 0.000 2.252 44 I HA -0.030 4.141 4.170 0.001 0.000 0.245 44 I C 2.905 179.092 176.117 0.116 0.000 1.102 44 I CA 0.790 62.124 61.300 0.055 0.000 1.385 44 I CB -1.734 36.282 38.000 0.027 0.000 1.064 44 I HN 0.162 nan 8.210 nan 0.000 0.414 45 A N 0.321 123.247 122.820 0.177 0.000 1.883 45 A HA -0.290 4.031 4.320 0.001 0.000 0.217 45 A C 2.365 180.013 177.584 0.108 0.000 1.186 45 A CA 2.064 54.267 52.037 0.277 0.000 0.624 45 A CB -0.874 18.345 19.000 0.365 0.000 0.822 45 A HN 0.561 nan 8.150 nan 0.000 0.444 46 Q N -0.303 119.538 119.800 0.068 0.000 2.124 46 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 46 Q C 2.150 178.160 176.000 0.017 0.000 0.977 46 Q CA 1.821 57.639 55.803 0.025 0.000 0.850 46 Q CB -0.171 28.579 28.738 0.020 0.000 0.901 46 Q HN 0.591 nan 8.270 nan 0.000 0.429 47 S N 0.239 115.957 115.700 0.031 0.000 2.356 47 S HA -0.129 4.342 4.470 0.001 0.000 0.223 47 S C 1.905 176.517 174.600 0.021 0.000 1.032 47 S CA 1.336 59.549 58.200 0.023 0.000 1.005 47 S CB -0.103 63.114 63.200 0.028 0.000 0.867 47 S HN 0.397 nan 8.310 nan 0.000 0.449 48 M N 0.970 120.596 119.600 0.044 0.000 2.086 48 M HA -0.033 4.447 4.480 0.001 0.000 0.261 48 M C 2.276 178.554 176.300 -0.036 0.000 1.067 48 M CA 1.141 56.459 55.300 0.030 0.000 1.116 48 M CB -1.719 30.946 32.600 0.109 0.000 1.348 48 M HN 0.155 nan 8.290 nan 0.000 0.407 49 V N 0.712 120.590 119.914 -0.059 0.000 2.282 49 V HA -0.316 3.805 4.120 0.001 0.000 0.249 49 V C 2.462 178.524 176.094 -0.054 0.000 1.057 49 V CA 1.900 64.150 62.300 -0.082 0.000 1.032 49 V CB -0.956 30.819 31.823 -0.081 0.000 0.645 49 V HN 0.535 nan 8.190 nan 0.000 0.447 50 Q N -0.480 119.301 119.800 -0.032 0.000 2.135 50 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 50 Q C 2.497 178.483 176.000 -0.024 0.000 0.981 50 Q CA 1.898 57.687 55.803 -0.024 0.000 0.856 50 Q CB -0.305 28.424 28.738 -0.014 0.000 0.902 50 Q HN 0.582 nan 8.270 nan 0.000 0.425 51 S N 0.696 116.383 115.700 -0.021 0.000 2.356 51 S HA -0.118 4.353 4.470 0.001 0.000 0.223 51 S C 1.947 176.530 174.600 -0.028 0.000 1.032 51 S CA 0.977 59.166 58.200 -0.019 0.000 1.005 51 S CB -0.188 63.006 63.200 -0.011 0.000 0.867 51 S HN 0.285 nan 8.310 nan 0.000 0.449 52 I N 1.561 122.104 120.570 -0.044 0.000 2.179 52 I HA -0.260 3.911 4.170 0.001 0.000 0.242 52 I C 2.680 178.769 176.117 -0.046 0.000 1.088 52 I CA 1.260 62.527 61.300 -0.055 0.000 1.357 52 I CB -0.523 37.425 38.000 -0.087 0.000 1.051 52 I HN 0.337 nan 8.210 nan 0.000 0.409 53 Q N 0.033 119.806 119.800 -0.045 0.000 2.077 53 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 53 Q C 2.421 178.404 176.000 -0.028 0.000 0.989 53 Q CA 2.182 57.963 55.803 -0.036 0.000 0.853 53 Q CB -0.298 28.420 28.738 -0.033 0.000 0.907 53 Q HN 0.435 nan 8.270 nan 0.000 0.418 54 S N 0.319 116.005 115.700 -0.024 0.000 2.355 54 S HA -0.106 4.364 4.470 0.001 0.000 0.222 54 S C 1.925 176.515 174.600 -0.017 0.000 1.031 54 S CA 0.804 58.993 58.200 -0.018 0.000 0.993 54 S CB -0.193 62.998 63.200 -0.015 0.000 0.859 54 S HN 0.290 nan 8.310 nan 0.000 0.453 55 L N 1.193 122.405 121.223 -0.019 0.000 2.042 55 L HA -0.119 4.221 4.340 0.001 0.000 0.210 55 L C 2.969 179.829 176.870 -0.017 0.000 1.076 55 L CA 1.351 56.181 54.840 -0.016 0.000 0.749 55 L CB -0.737 41.312 42.059 -0.018 0.000 0.893 55 L HN 0.436 nan 8.230 nan 0.000 0.432 56 A N -0.014 122.793 122.820 -0.022 0.000 1.883 56 A HA -0.241 4.080 4.320 0.001 0.000 0.217 56 A C 2.521 180.092 177.584 -0.020 0.000 1.186 56 A CA 1.935 53.958 52.037 -0.022 0.000 0.624 56 A CB -0.886 18.096 19.000 -0.029 0.000 0.822 56 A HN 0.423 nan 8.150 nan 0.000 0.444 57 A N -0.983 121.825 122.820 -0.020 0.000 1.978 57 A HA -0.223 4.098 4.320 0.001 0.000 0.220 57 A C 2.047 179.622 177.584 -0.014 0.000 1.170 57 A CA 1.755 53.782 52.037 -0.018 0.000 0.636 57 A CB -0.483 18.507 19.000 -0.017 0.000 0.810 57 A HN 0.694 nan 8.150 nan 0.000 0.448 58 Q N -2.047 117.745 119.800 -0.013 0.000 2.424 58 Q HA 0.255 4.596 4.340 0.001 0.000 0.204 58 Q C 1.096 177.091 176.000 -0.008 0.000 0.933 58 Q CA 0.375 56.172 55.803 -0.010 0.000 0.929 58 Q CB 0.154 28.887 28.738 -0.008 0.000 1.037 58 Q HN 0.887 nan 8.270 nan 0.000 0.511 59 G N 1.534 110.328 108.800 -0.010 0.000 2.160 59 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 59 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 59 G C 0.461 175.360 174.900 -0.001 0.000 1.022 59 G CA 0.227 45.323 45.100 -0.007 0.000 0.741 59 G HN 0.303 nan 8.290 nan 0.000 0.508 60 R N 0.084 120.583 120.500 -0.002 0.000 2.468 60 R HA 0.208 4.549 4.340 0.001 0.000 0.280 60 R C 1.433 177.734 176.300 0.002 0.000 0.963 60 R CA 0.607 56.707 56.100 0.001 0.000 1.083 60 R CB 0.432 30.732 30.300 -0.001 0.000 1.200 60 R HN 0.557 nan 8.270 nan 0.000 0.541 61 T N -1.044 113.512 114.554 0.002 0.000 2.874 61 T HA 0.482 4.833 4.350 0.001 0.000 0.281 61 T C 0.297 175.009 174.700 0.019 0.000 0.994 61 T CA -0.503 61.600 62.100 0.005 0.000 1.015 61 T CB 1.832 70.698 68.868 -0.002 0.000 1.028 61 T HN 0.097 nan 8.240 nan 0.000 0.523 62 S N 0.451 116.163 115.700 0.021 0.000 2.596 62 S HA 0.548 5.018 4.470 0.001 0.000 0.270 62 S C -2.580 172.039 174.600 0.031 0.000 1.155 62 S CA -1.297 56.921 58.200 0.031 0.000 0.827 62 S CB 1.358 64.574 63.200 0.026 0.000 1.130 62 S HN 0.415 nan 8.310 nan 0.000 0.467 63 P HA -0.131 nan 4.420 nan 0.000 0.216 63 P C 1.017 178.355 177.300 0.063 0.000 1.157 63 P CA 1.799 64.925 63.100 0.044 0.000 0.880 63 P CB -0.276 31.438 31.700 0.023 0.000 0.791 64 N N -0.969 117.761 118.700 0.049 0.000 2.120 64 N HA -0.140 4.601 4.740 0.001 0.000 0.188 64 N C 1.655 177.196 175.510 0.053 0.000 1.024 64 N CA 0.967 54.050 53.050 0.056 0.000 0.852 64 N CB -0.203 38.308 38.487 0.040 0.000 1.003 64 N HN 0.206 nan 8.380 nan 0.000 0.424 65 K N 0.704 121.124 120.400 0.034 0.000 2.103 65 K HA -0.008 4.313 4.320 0.001 0.000 0.204 65 K C 1.947 178.550 176.600 0.005 0.000 1.052 65 K CA 0.674 56.974 56.287 0.021 0.000 0.945 65 K CB -0.065 32.442 32.500 0.012 0.000 0.722 65 K HN 0.151 nan 8.250 nan 0.000 0.443 66 L N 1.155 122.373 121.223 -0.009 0.000 2.083 66 L HA -0.236 4.104 4.340 0.001 0.000 0.209 66 L C 2.823 179.637 176.870 -0.094 0.000 1.083 66 L CA 1.320 56.115 54.840 -0.075 0.000 0.752 66 L CB -0.391 41.614 42.059 -0.089 0.000 0.899 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 Q N 0.033 119.877 119.800 0.073 0.000 2.084 67 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 67 Q C 2.304 178.398 176.000 0.156 0.000 0.978 67 Q CA 1.777 57.727 55.803 0.245 0.000 0.844 67 Q CB -0.071 28.870 28.738 0.338 0.000 0.898 67 Q HN 0.513 nan 8.270 nan 0.000 0.426 68 A N 0.677 123.557 122.820 0.100 0.000 1.908 68 A HA -0.169 4.152 4.320 0.001 0.000 0.218 68 A C 2.018 179.644 177.584 0.069 0.000 1.181 68 A CA 1.333 53.423 52.037 0.089 0.000 0.627 68 A CB -0.675 18.362 19.000 0.061 0.000 0.818 68 A HN 0.460 nan 8.150 nan 0.000 0.445 69 L N -0.522 120.711 121.223 0.018 0.000 2.179 69 L HA -0.116 4.225 4.340 0.001 0.000 0.208 69 L C 2.187 179.056 176.870 -0.003 0.000 1.096 69 L CA 0.735 55.575 54.840 0.000 0.000 0.779 69 L CB -0.496 41.538 42.059 -0.042 0.000 0.922 69 L HN 0.348 nan 8.230 nan 0.000 0.443 70 N N -0.084 118.556 118.700 -0.100 0.000 2.188 70 N HA -0.190 4.550 4.740 0.001 0.000 0.184 70 N C 1.784 177.414 175.510 0.200 0.000 1.018 70 N CA 1.250 54.215 53.050 -0.141 0.000 0.858 70 N CB -0.164 37.901 38.487 -0.704 0.000 0.989 70 N HN 0.191 nan 8.380 nan 0.000 0.426 71 M N 1.241 120.993 119.600 0.254 0.000 2.175 71 M HA 0.068 4.549 4.480 0.001 0.000 0.264 71 M C 1.835 178.250 176.300 0.191 0.000 1.063 71 M CA 0.909 56.392 55.300 0.305 0.000 1.119 71 M CB -0.562 32.204 32.600 0.276 0.000 1.377 71 M HN 0.130 nan 8.290 nan 0.000 0.415 72 A N -0.215 122.693 122.820 0.148 0.000 1.883 72 A HA -0.205 4.115 4.320 0.001 0.000 0.217 72 A C 2.142 179.790 177.584 0.107 0.000 1.186 72 A CA 2.013 54.113 52.037 0.107 0.000 0.624 72 A CB -1.442 17.608 19.000 0.083 0.000 0.822 72 A HN 0.653 nan 8.150 nan 0.000 0.444 73 F N 1.070 121.019 119.950 -0.002 0.000 2.069 73 F HA -0.089 4.438 4.527 0.000 0.000 0.298 73 F C 2.506 178.275 175.800 -0.051 0.000 1.113 73 F CA 1.539 59.516 58.000 -0.039 0.000 1.214 73 F CB -0.677 38.287 39.000 -0.061 0.000 0.978 73 F HN 0.238 nan 8.300 nan 0.000 0.474 74 A N -0.343 122.396 122.820 -0.134 0.000 1.933 74 A HA -0.151 4.169 4.320 0.001 0.000 0.218 74 A C 2.319 179.796 177.584 -0.179 0.000 1.175 74 A CA 2.016 53.903 52.037 -0.250 0.000 0.628 74 A CB -1.276 17.779 19.000 0.092 0.000 0.814 74 A HN 0.491 nan 8.150 nan 0.000 0.444 75 S N 0.480 116.170 115.700 -0.017 0.000 2.368 75 S HA -0.171 4.300 4.470 0.001 0.000 0.225 75 S C 2.365 177.012 174.600 0.077 0.000 1.030 75 S CA 1.671 59.955 58.200 0.139 0.000 0.999 75 S CB -0.497 62.826 63.200 0.205 0.000 0.844 75 S HN 0.923 nan 8.310 nan 0.000 0.459 76 S N 1.947 117.605 115.700 -0.069 0.000 2.382 76 S HA -0.088 4.382 4.470 0.001 0.000 0.228 76 S C 1.887 176.401 174.600 -0.143 0.000 1.027 76 S CA 1.061 59.195 58.200 -0.110 0.000 0.991 76 S CB -0.452 62.685 63.200 -0.104 0.000 0.823 76 S HN 0.248 nan 8.310 nan 0.000 0.469 77 M N 1.999 121.427 119.600 -0.286 0.000 2.099 77 M HA 0.154 4.635 4.480 0.001 0.000 0.262 77 M C 2.786 179.063 176.300 -0.038 0.000 1.067 77 M CA 1.554 56.704 55.300 -0.250 0.000 1.124 77 M CB -2.021 30.259 32.600 -0.533 0.000 1.353 77 M HN 0.534 nan 8.290 nan 0.000 0.410 78 A N -0.013 122.818 122.820 0.018 0.000 1.892 78 A HA -0.258 4.063 4.320 0.001 0.000 0.218 78 A C 2.154 179.924 177.584 0.310 0.000 1.188 78 A CA 2.240 54.375 52.037 0.163 0.000 0.631 78 A CB -0.811 18.272 19.000 0.139 0.000 0.822 78 A HN 0.507 nan 8.150 nan 0.000 0.447 79 Q N -0.162 119.809 119.800 0.286 0.000 2.020 79 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 79 Q C 1.838 177.876 176.000 0.062 0.000 0.982 79 Q CA 2.085 57.943 55.803 0.092 0.000 0.838 79 Q CB -0.494 28.106 28.738 -0.229 0.000 0.899 79 Q HN 0.637 nan 8.270 nan 0.000 0.423 80 I N -0.104 120.488 120.570 0.036 0.000 2.361 80 I HA -0.234 3.937 4.170 0.001 0.000 0.251 80 I C 1.874 178.064 176.117 0.122 0.000 1.133 80 I CA 1.130 62.458 61.300 0.046 0.000 1.413 80 I CB -0.247 37.759 38.000 0.010 0.000 1.073 80 I HN 0.358 nan 8.210 nan 0.000 0.424 81 A N 0.373 123.302 122.820 0.182 0.000 1.933 81 A HA -0.146 4.175 4.320 0.001 0.000 0.218 81 A C 2.428 180.129 177.584 0.195 0.000 1.175 81 A CA 1.652 53.871 52.037 0.303 0.000 0.628 81 A CB -0.877 18.351 19.000 0.380 0.000 0.814 81 A HN 0.508 nan 8.150 nan 0.000 0.444 82 A N -0.959 121.961 122.820 0.166 0.000 1.968 82 A HA 0.030 4.351 4.320 0.001 0.000 0.217 82 A C 2.360 180.002 177.584 0.096 0.000 1.169 82 A CA 1.846 53.965 52.037 0.135 0.000 0.638 82 A CB -0.516 18.602 19.000 0.197 0.000 0.812 82 A HN 0.427 nan 8.150 nan 0.000 0.446 83 S N -0.311 115.438 115.700 0.082 0.000 2.425 83 S HA 0.022 4.492 4.470 0.001 0.000 0.225 83 S C 0.535 175.166 174.600 0.051 0.000 1.024 83 S CA 0.235 58.465 58.200 0.049 0.000 0.951 83 S CB 0.011 63.226 63.200 0.025 0.000 0.796 83 S HN 0.660 nan 8.310 nan 0.000 0.498 84 E N 2.163 122.407 120.200 0.074 0.000 2.081 84 E HA 0.198 4.549 4.350 0.001 0.000 0.281 84 E C -0.574 176.064 176.600 0.064 0.000 0.986 84 E CA -0.235 56.209 56.400 0.073 0.000 0.796 84 E CB 0.751 30.509 29.700 0.097 0.000 1.085 84 E HN 0.284 nan 8.360 nan 0.000 0.398 85 E N 1.291 121.515 120.200 0.040 0.000 2.283 85 E HA 0.517 4.868 4.350 0.001 0.000 0.267 85 E C 0.477 177.086 176.600 0.015 0.000 1.045 85 E CA -0.434 55.978 56.400 0.020 0.000 0.884 85 E CB 1.567 31.276 29.700 0.014 0.000 1.106 85 E HN 0.715 nan 8.360 nan 0.000 0.408 86 G N -0.886 107.912 108.800 -0.005 0.000 2.675 86 G HA2 0.177 4.138 3.960 0.001 0.000 0.686 86 G HA3 0.177 4.138 3.960 0.001 0.000 0.686 86 G C 0.538 175.422 174.900 -0.028 0.000 1.215 86 G CA -0.094 45.001 45.100 -0.009 0.000 0.777 86 G HN 1.009 nan 8.290 nan 0.000 0.638 87 G N -1.017 107.761 108.800 -0.037 0.000 2.279 87 G HA2 0.536 4.497 3.960 0.001 0.000 0.223 87 G HA3 0.536 4.497 3.960 0.001 0.000 0.223 87 G C 1.618 176.452 174.900 -0.110 0.000 1.015 87 G CA 1.094 46.160 45.100 -0.057 0.000 0.621 87 G HN 3.144 nan 8.290 nan 0.000 0.506 88 G N -1.100 107.622 108.800 -0.130 0.000 2.316 88 G HA2 0.643 4.604 3.960 0.001 0.000 0.296 88 G HA3 0.643 4.604 3.960 0.001 0.000 0.296 88 G C -0.124 174.697 174.900 -0.131 0.000 1.399 88 G CA 0.688 45.703 45.100 -0.142 0.000 0.833 88 G HN 1.781 nan 8.290 nan 0.000 0.565 89 S N -0.608 115.027 115.700 -0.107 0.000 2.600 89 S HA 0.336 4.806 4.470 0.001 0.000 0.265 89 S C 1.600 176.141 174.600 -0.097 0.000 1.325 89 S CA 0.215 58.366 58.200 -0.082 0.000 1.002 89 S CB 1.290 64.456 63.200 -0.057 0.000 0.921 89 S HN 1.564 nan 8.310 nan 0.000 0.554 90 L N 1.745 122.931 121.223 -0.061 0.000 2.042 90 L HA -0.066 4.274 4.340 0.001 0.000 0.210 90 L C 2.685 179.530 176.870 -0.042 0.000 1.076 90 L CA 2.442 57.256 54.840 -0.044 0.000 0.749 90 L CB -1.397 40.652 42.059 -0.016 0.000 0.893 90 L HN 0.953 nan 8.230 nan 0.000 0.432 91 S N -1.810 113.867 115.700 -0.038 0.000 2.368 91 S HA -0.190 4.281 4.470 0.001 0.000 0.225 91 S C 1.878 176.457 174.600 -0.034 0.000 1.030 91 S CA 1.795 59.978 58.200 -0.027 0.000 0.999 91 S CB -0.408 62.778 63.200 -0.023 0.000 0.844 91 S HN 0.688 nan 8.310 nan 0.000 0.459 92 T N 2.066 116.582 114.554 -0.065 0.000 2.674 92 T HA -0.048 4.302 4.350 0.001 0.000 0.265 92 T C 1.798 176.430 174.700 -0.114 0.000 1.039 92 T CA 1.360 63.410 62.100 -0.083 0.000 1.150 92 T CB -0.283 68.519 68.868 -0.109 0.000 0.864 92 T HN 0.454 nan 8.240 nan 0.000 0.427 93 K N 0.612 120.881 120.400 -0.218 0.000 2.103 93 K HA -0.102 4.219 4.320 0.001 0.000 0.207 93 K C 2.534 179.179 176.600 0.074 0.000 1.048 93 K CA 1.572 57.687 56.287 -0.288 0.000 0.930 93 K CB -0.333 31.933 32.500 -0.391 0.000 0.716 93 K HN 0.284 nan 8.250 nan 0.000 0.444 94 T N 0.418 115.001 114.554 0.048 0.000 2.812 94 T HA -0.129 4.222 4.350 0.001 0.000 0.264 94 T C 2.126 176.885 174.700 0.099 0.000 1.042 94 T CA 1.654 63.805 62.100 0.086 0.000 1.140 94 T CB -0.201 68.689 68.868 0.036 0.000 0.870 94 T HN 0.376 nan 8.240 nan 0.000 0.445 95 S N 1.210 116.950 115.700 0.066 0.000 2.428 95 S HA -0.031 4.439 4.470 0.001 0.000 0.230 95 S C 2.246 176.906 174.600 0.100 0.000 1.014 95 S CA 1.088 59.330 58.200 0.071 0.000 0.957 95 S CB -0.494 62.730 63.200 0.040 0.000 0.784 95 S HN 0.303 nan 8.310 nan 0.000 0.499 96 S N 1.892 117.664 115.700 0.120 0.000 2.382 96 S HA 0.098 4.569 4.470 0.001 0.000 0.228 96 S C 1.723 176.443 174.600 0.200 0.000 1.027 96 S CA 1.374 59.674 58.200 0.167 0.000 0.991 96 S CB -0.500 62.851 63.200 0.252 0.000 0.823 96 S HN 0.543 nan 8.310 nan 0.000 0.469 97 I N 1.563 122.300 120.570 0.278 0.000 2.179 97 I HA -0.213 3.958 4.170 0.001 0.000 0.242 97 I C 2.715 179.024 176.117 0.319 0.000 1.088 97 I CA 1.091 62.596 61.300 0.341 0.000 1.357 97 I CB -0.519 37.675 38.000 0.324 0.000 1.051 97 I HN 0.269 nan 8.210 nan 0.000 0.409 98 A N -0.190 122.765 122.820 0.224 0.000 1.908 98 A HA -0.264 4.057 4.320 0.001 0.000 0.218 98 A C 2.500 180.214 177.584 0.216 0.000 1.181 98 A CA 2.373 54.538 52.037 0.212 0.000 0.627 98 A CB -0.839 18.246 19.000 0.143 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.445 99 S N -0.566 115.227 115.700 0.155 0.000 2.368 99 S HA 0.019 4.490 4.470 0.001 0.000 0.224 99 S C 2.179 176.839 174.600 0.101 0.000 1.029 99 S CA 1.461 59.732 58.200 0.118 0.000 0.988 99 S CB -0.490 62.753 63.200 0.073 0.000 0.838 99 S HN 0.824 nan 8.310 nan 0.000 0.462 100 A N 1.687 124.537 122.820 0.049 0.000 1.902 100 A HA -0.039 4.281 4.320 0.001 0.000 0.217 100 A C 2.220 179.878 177.584 0.124 0.000 1.181 100 A CA 1.764 53.735 52.037 -0.109 0.000 0.623 100 A CB -0.679 17.963 19.000 -0.597 0.000 0.818 100 A HN 0.529 nan 8.150 nan 0.000 0.443 101 M N 0.163 120.014 119.600 0.418 0.000 2.065 101 M HA -0.090 4.391 4.480 0.001 0.000 0.259 101 M C 2.388 178.983 176.300 0.491 0.000 1.069 101 M CA 1.863 57.467 55.300 0.505 0.000 1.110 101 M CB -1.552 31.433 32.600 0.641 0.000 1.328 101 M HN 0.415 nan 8.290 nan 0.000 0.405 102 S N 0.712 116.692 115.700 0.467 0.000 2.353 102 S HA -0.127 4.344 4.470 0.001 0.000 0.222 102 S C 1.707 176.510 174.600 0.339 0.000 1.035 102 S CA 1.313 59.785 58.200 0.453 0.000 1.025 102 S CB -0.487 62.873 63.200 0.266 0.000 0.902 102 S HN 0.515 nan 8.310 nan 0.000 0.440 103 N N 1.361 120.172 118.700 0.185 0.000 2.309 103 N HA -0.016 4.725 4.740 0.001 0.000 0.182 103 N C 1.847 177.391 175.510 0.056 0.000 1.018 103 N CA 1.028 54.139 53.050 0.103 0.000 0.876 103 N CB -0.257 38.251 38.487 0.035 0.000 0.972 103 N HN 0.406 nan 8.380 nan 0.000 0.434 104 A N 0.914 123.709 122.820 -0.041 0.000 1.898 104 A HA -0.080 4.241 4.320 0.001 0.000 0.216 104 A C 1.880 179.416 177.584 -0.080 0.000 1.181 104 A CA 0.852 52.716 52.037 -0.288 0.000 0.620 104 A CB -0.750 17.677 19.000 -0.954 0.000 0.819 104 A HN 0.090 nan 8.150 nan 0.000 0.442 105 F N 0.246 120.354 119.950 0.264 0.000 2.043 105 F HA -0.212 4.316 4.527 0.002 0.000 0.297 105 F C 2.211 178.133 175.800 0.204 0.000 1.121 105 F CA 1.803 60.027 58.000 0.373 0.000 1.199 105 F CB -0.754 38.459 39.000 0.354 0.000 0.968 105 F HN 0.095 nan 8.300 nan 0.000 0.478 106 L N -0.760 120.667 121.223 0.339 0.000 2.079 106 L HA -0.240 4.100 4.340 0.001 0.000 0.210 106 L C 2.501 179.456 176.870 0.141 0.000 1.081 106 L CA 1.139 56.100 54.840 0.202 0.000 0.752 106 L CB -0.665 41.482 42.059 0.147 0.000 0.896 106 L HN 0.201 nan 8.230 nan 0.000 0.433 107 Q N -0.687 119.178 119.800 0.108 0.000 2.297 107 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 107 Q C 2.199 178.245 176.000 0.076 0.000 0.962 107 Q CA 1.902 57.742 55.803 0.062 0.000 0.879 107 Q CB 0.022 28.767 28.738 0.012 0.000 0.947 107 Q HN 0.693 nan 8.270 nan 0.000 0.462 108 T N -3.656 110.974 114.554 0.126 0.000 3.045 108 T HA -0.001 4.350 4.350 0.001 0.000 0.239 108 T C 1.888 176.678 174.700 0.151 0.000 1.008 108 T CA 1.126 63.305 62.100 0.132 0.000 1.143 108 T CB -0.181 68.789 68.868 0.170 0.000 0.894 108 T HN 0.226 nan 8.240 nan 0.000 0.451 109 T N -2.424 112.259 114.554 0.214 0.000 3.000 109 T HA 0.502 4.853 4.350 0.001 0.000 0.248 109 T C 1.932 176.724 174.700 0.154 0.000 1.034 109 T CA 0.786 63.002 62.100 0.193 0.000 1.060 109 T CB -0.097 68.928 68.868 0.262 0.000 0.983 109 T HN 1.125 nan 8.240 nan 0.000 0.482 110 G N 0.754 109.655 108.800 0.168 0.000 2.157 110 G HA2 -0.169 3.792 3.960 0.001 0.000 0.248 110 G HA3 -0.169 3.792 3.960 0.001 0.000 0.248 110 G C -0.027 174.946 174.900 0.121 0.000 0.979 110 G CA -0.002 45.174 45.100 0.127 0.000 0.650 110 G HN 0.887 nan 8.290 nan 0.000 0.529 111 V N 0.555 120.563 119.914 0.158 0.000 2.612 111 V HA 0.515 4.636 4.120 0.001 0.000 0.301 111 V C 0.373 176.489 176.094 0.037 0.000 1.059 111 V CA -0.862 61.487 62.300 0.082 0.000 0.886 111 V CB 2.016 33.859 31.823 0.033 0.000 1.007 111 V HN 0.268 nan 8.190 nan 0.000 0.426 112 V N 4.134 124.015 119.914 -0.056 0.000 2.555 112 V HA 0.224 4.344 4.120 0.001 0.000 0.286 112 V C 0.554 176.327 176.094 -0.536 0.000 1.044 112 V CA -0.195 61.933 62.300 -0.287 0.000 1.026 112 V CB 1.408 33.200 31.823 -0.051 0.000 0.981 112 V HN 0.874 nan 8.190 nan 0.000 0.480 113 N N 4.019 122.029 118.700 -1.151 0.000 2.767 113 N HA 0.120 4.861 4.740 0.001 0.000 0.238 113 N C 0.810 176.133 175.510 -0.311 0.000 1.083 113 N CA -0.189 52.451 53.050 -0.683 0.000 0.964 113 N CB 1.255 39.279 38.487 -0.772 0.000 1.252 113 N HN 0.668 nan 8.380 nan 0.000 0.512 114 Q N 3.925 123.624 119.800 -0.168 0.000 2.050 114 Q HA 0.057 4.397 4.340 0.001 0.000 0.202 114 Q C -1.077 174.925 176.000 0.004 0.000 0.980 114 Q CA 1.904 57.680 55.803 -0.045 0.000 0.840 114 Q CB -0.688 28.027 28.738 -0.037 0.000 0.898 114 Q HN 0.456 nan 8.270 nan 0.000 0.424 115 P HA -0.114 nan 4.420 nan 0.000 0.218 115 P C 0.796 178.134 177.300 0.064 0.000 1.149 115 P CA 0.905 64.011 63.100 0.010 0.000 0.817 115 P CB -0.210 31.483 31.700 -0.012 0.000 0.785 116 F N 0.307 120.242 119.950 -0.026 0.000 2.075 116 F HA -0.166 4.362 4.527 0.001 0.000 0.297 116 F C 2.066 177.959 175.800 0.155 0.000 1.113 116 F CA 1.437 59.486 58.000 0.082 0.000 1.218 116 F CB -0.864 38.239 39.000 0.172 0.000 0.984 116 F HN -0.257 nan 8.300 nan 0.000 0.472 117 I N 0.577 121.293 120.570 0.243 0.000 2.194 117 I HA -0.408 3.763 4.170 0.001 0.000 0.246 117 I C 1.984 178.114 176.117 0.021 0.000 1.093 117 I CA 1.550 62.956 61.300 0.177 0.000 1.355 117 I CB -0.674 37.474 38.000 0.245 0.000 1.046 117 I HN 0.215 nan 8.210 nan 0.000 0.413 118 N N 0.621 119.325 118.700 0.006 0.000 2.166 118 N HA -0.183 4.558 4.740 0.001 0.000 0.186 118 N C 1.713 177.178 175.510 -0.075 0.000 1.019 118 N CA 1.157 54.192 53.050 -0.025 0.000 0.856 118 N CB -0.289 38.188 38.487 -0.016 0.000 0.993 118 N HN 0.450 nan 8.380 nan 0.000 0.426 119 E N 0.146 120.274 120.200 -0.120 0.000 2.058 119 E HA -0.122 4.228 4.350 0.001 0.000 0.194 119 E C 1.673 178.145 176.600 -0.212 0.000 0.997 119 E CA 0.721 57.020 56.400 -0.169 0.000 0.801 119 E CB 0.027 29.598 29.700 -0.214 0.000 0.746 119 E HN 0.196 nan 8.360 nan 0.000 0.450 120 I N 1.127 121.537 120.570 -0.266 0.000 2.226 120 I HA -0.230 3.941 4.170 0.001 0.000 0.245 120 I C 2.868 178.903 176.117 -0.136 0.000 1.100 120 I CA 1.792 62.957 61.300 -0.225 0.000 1.374 120 I CB -1.926 35.949 38.000 -0.209 0.000 1.057 120 I HN 0.249 nan 8.210 nan 0.000 0.413 121 T N -0.946 113.560 114.554 -0.080 0.000 2.833 121 T HA -0.227 4.124 4.350 0.001 0.000 0.269 121 T C 1.779 176.424 174.700 -0.092 0.000 1.054 121 T CA 1.298 63.369 62.100 -0.049 0.000 1.135 121 T CB -0.443 68.422 68.868 -0.005 0.000 0.869 121 T HN 0.411 nan 8.240 nan 0.000 0.466 122 Q N 0.529 120.257 119.800 -0.120 0.000 2.170 122 Q HA 0.103 4.443 4.340 0.001 0.000 0.203 122 Q C 2.450 178.302 176.000 -0.247 0.000 0.976 122 Q CA 1.267 56.983 55.803 -0.145 0.000 0.858 122 Q CB -0.424 28.239 28.738 -0.125 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 L N -0.167 120.854 121.223 -0.336 0.000 2.017 123 L HA -0.194 4.147 4.340 0.001 0.000 0.208 123 L C 2.327 178.774 176.870 -0.706 0.000 1.073 123 L CA 0.905 55.337 54.840 -0.680 0.000 0.745 123 L CB -0.689 41.006 42.059 -0.607 0.000 0.894 123 L HN 0.132 nan 8.230 nan 0.000 0.432 124 V N -0.737 118.999 119.914 -0.298 0.000 2.255 124 V HA -0.330 3.791 4.120 0.001 0.000 0.247 124 V C 2.734 178.778 176.094 -0.082 0.000 1.051 124 V CA 2.134 64.374 62.300 -0.101 0.000 1.018 124 V CB -0.784 31.040 31.823 0.001 0.000 0.641 124 V HN 0.503 nan 8.190 nan 0.000 0.445 125 S N -0.545 115.093 115.700 -0.104 0.000 2.359 125 S HA -0.310 4.161 4.470 0.001 0.000 0.224 125 S C 2.098 176.654 174.600 -0.072 0.000 1.035 125 S CA 2.468 60.627 58.200 -0.068 0.000 1.018 125 S CB -0.397 62.762 63.200 -0.068 0.000 0.876 125 S HN 0.539 nan 8.310 nan 0.000 0.448 126 M N -0.340 119.162 119.600 -0.163 0.000 2.080 126 M HA -0.092 4.389 4.480 0.001 0.000 0.260 126 M C 1.531 177.851 176.300 0.032 0.000 1.068 126 M CA 1.884 57.107 55.300 -0.129 0.000 1.109 126 M CB -0.317 32.122 32.600 -0.269 0.000 1.342 126 M HN 0.435 nan 8.290 nan 0.000 0.405 127 F N 0.420 120.369 119.950 -0.002 0.000 2.186 127 F HA 0.020 4.548 4.527 0.001 0.000 0.299 127 F C 2.721 178.523 175.800 0.004 0.000 1.090 127 F CA 0.895 58.895 58.000 -0.000 0.000 1.307 127 F CB -1.766 37.233 39.000 -0.001 0.000 1.019 127 F HN 0.232 nan 8.300 nan 0.000 0.489 128 A N -0.446 122.476 122.820 0.171 0.000 1.898 128 A HA -0.216 4.104 4.320 0.001 0.000 0.216 128 A C 2.166 179.792 177.584 0.070 0.000 1.181 128 A CA 1.572 53.668 52.037 0.099 0.000 0.620 128 A CB -0.846 18.191 19.000 0.062 0.000 0.819 128 A HN 0.328 nan 8.150 nan 0.000 0.442 129 Q N -0.166 119.668 119.800 0.057 0.000 2.002 129 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 129 Q C 2.177 178.207 176.000 0.051 0.000 0.988 129 Q CA 2.435 58.262 55.803 0.040 0.000 0.843 129 Q CB -0.601 28.152 28.738 0.025 0.000 0.908 129 Q HN 0.579 nan 8.270 nan 0.000 0.420 130 A N 0.174 123.040 122.820 0.076 0.000 1.948 130 A HA -0.010 4.311 4.320 0.001 0.000 0.220 130 A C 1.458 179.077 177.584 0.057 0.000 1.177 130 A CA 1.282 53.364 52.037 0.075 0.000 0.636 130 A CB -1.576 17.493 19.000 0.115 0.000 0.815 130 A HN 0.507 nan 8.150 nan 0.000 0.449 131 G N 0.000 108.840 108.800 0.067 0.000 5.446 131 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 131 G CA 0.000 45.127 45.100 0.046 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925