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 3qhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.392 0.000 1.302 2 D N 1.898 122.132 120.400 -0.275 0.000 2.631 2 D HA 0.336 4.976 4.640 -0.000 0.000 0.227 2 D C -1.200 175.034 176.300 -0.110 0.000 1.146 2 D CA 0.242 54.175 54.000 -0.113 0.000 1.009 2 D CB -0.313 40.444 40.800 -0.073 0.000 1.057 2 D HN 0.196 nan 8.370 nan 0.000 0.509 3 F N 1.996 121.995 119.950 0.081 0.000 2.382 3 F HA 0.438 4.965 4.527 -0.000 0.000 0.331 3 F C 1.255 177.107 175.800 0.086 0.000 1.121 3 F CA -0.134 57.916 58.000 0.084 0.000 1.183 3 F CB 0.779 39.810 39.000 0.052 0.000 1.207 3 F HN -0.074 nan 8.300 nan 0.000 0.555 4 R N 3.049 123.715 120.500 0.277 0.000 2.698 4 R HA 0.571 4.911 4.340 -0.000 0.000 0.275 4 R C -1.028 175.323 176.300 0.086 0.000 1.001 4 R CA -0.832 55.351 56.100 0.138 0.000 0.896 4 R CB 2.138 32.468 30.300 0.049 0.000 1.218 4 R HN 0.787 nan 8.270 nan 0.000 0.462 5 I N -2.003 118.595 120.570 0.047 0.000 2.562 5 I HA 0.906 5.076 4.170 -0.000 0.000 0.301 5 I C -0.072 176.045 176.117 -0.000 0.000 1.003 5 I CA -0.826 60.487 61.300 0.022 0.000 1.127 5 I CB 2.500 40.513 38.000 0.022 0.000 1.304 5 I HN 0.545 nan 8.210 nan 0.000 0.446 6 G N 3.758 112.556 108.800 -0.003 0.000 2.619 6 G HA2 0.653 4.613 3.960 -0.000 0.000 0.296 6 G HA3 0.653 4.613 3.960 -0.000 0.000 0.296 6 G C -1.683 173.228 174.900 0.017 0.000 1.334 6 G CA -0.632 44.469 45.100 0.000 0.000 0.934 6 G HN 0.859 nan 8.290 nan 0.000 0.476 7 Q N -0.776 119.045 119.800 0.034 0.000 2.421 7 Q HA 0.803 5.143 4.340 -0.000 0.000 0.280 7 Q C -0.445 175.601 176.000 0.077 0.000 1.085 7 Q CA -0.898 54.935 55.803 0.050 0.000 0.807 7 Q CB 2.057 30.824 28.738 0.047 0.000 1.405 7 Q HN 1.081 nan 8.270 nan 0.000 0.419 8 G N 0.174 109.033 108.800 0.098 0.000 2.660 8 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 8 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 8 G C -2.370 172.648 174.900 0.197 0.000 1.369 8 G CA -0.798 44.385 45.100 0.138 0.000 0.912 8 G HN 0.591 nan 8.290 nan 0.000 0.479 9 Y N 0.754 121.098 120.300 0.073 0.000 2.492 9 Y HA 0.671 5.221 4.550 -0.000 0.000 0.346 9 Y C -1.622 174.334 175.900 0.093 0.000 0.997 9 Y CA -0.962 57.181 58.100 0.071 0.000 1.025 9 Y CB 2.772 41.267 38.460 0.059 0.000 1.263 9 Y HN 0.635 nan 8.280 nan 0.000 0.454 10 D N 3.002 123.033 120.400 -0.616 0.000 2.655 10 D HA 0.591 5.231 4.640 -0.000 0.000 0.229 10 D C -2.027 173.882 176.300 -0.651 0.000 1.229 10 D CA -0.257 53.441 54.000 -0.504 0.000 0.807 10 D CB 2.640 43.415 40.800 -0.042 0.000 1.514 10 D HN 0.530 nan 8.370 nan 0.000 0.444 11 V N 2.964 122.628 119.914 -0.416 0.000 2.932 11 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 11 V C -1.745 174.215 176.094 -0.222 0.000 1.147 11 V CA -0.315 61.857 62.300 -0.213 0.000 0.951 11 V CB 2.039 33.799 31.823 -0.105 0.000 1.031 11 V HN 0.711 nan 8.190 nan 0.000 0.426 12 H N 3.684 122.739 119.070 -0.025 0.000 2.851 12 H HA 0.445 5.000 4.556 -0.001 0.000 0.372 12 H C -0.902 174.426 175.328 -0.001 0.000 1.158 12 H CA -0.655 55.388 56.048 -0.008 0.000 1.159 12 H CB 2.343 32.099 29.762 -0.011 0.000 1.757 12 H HN 0.683 nan 8.280 nan 0.000 0.546 13 Q N 1.200 121.063 119.800 0.106 0.000 2.392 13 Q HA 0.113 4.453 4.340 -0.000 0.000 0.262 13 Q C -0.523 175.528 176.000 0.085 0.000 1.003 13 Q CA -0.351 55.494 55.803 0.070 0.000 0.888 13 Q CB 1.048 29.806 28.738 0.034 0.000 1.260 13 Q HN 0.124 nan 8.270 nan 0.000 0.435 14 L N 3.458 124.729 121.223 0.079 0.000 2.272 14 L HA 0.447 4.786 4.340 -0.000 0.000 0.289 14 L C -0.866 176.044 176.870 0.067 0.000 1.032 14 L CA -0.357 54.534 54.840 0.084 0.000 0.810 14 L CB 1.277 43.404 42.059 0.113 0.000 1.205 14 L HN 0.496 nan 8.230 nan 0.000 0.422 15 V N 3.879 123.822 119.914 0.049 0.000 3.007 15 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 15 V C -2.736 173.363 176.094 0.008 0.000 1.120 15 V CA -1.916 60.399 62.300 0.025 0.000 0.980 15 V CB 1.870 33.702 31.823 0.015 0.000 1.033 15 V HN 0.663 nan 8.190 nan 0.000 0.429 16 P HA 0.356 nan 4.420 nan 0.000 0.272 16 P C 0.807 178.094 177.300 -0.022 0.000 1.230 16 P CA 1.457 64.540 63.100 -0.030 0.000 0.788 16 P CB 1.132 32.811 31.700 -0.036 0.000 0.949 17 G N 0.416 109.199 108.800 -0.028 0.000 2.143 17 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.249 17 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.249 17 G C 0.127 175.016 174.900 -0.018 0.000 0.981 17 G CA -0.251 44.836 45.100 -0.022 0.000 0.665 17 G HN 0.614 nan 8.290 nan 0.000 0.528 18 R N -0.168 120.322 120.500 -0.017 0.000 2.740 18 R HA 0.501 4.841 4.340 -0.000 0.000 0.282 18 R C -2.799 173.491 176.300 -0.017 0.000 0.969 18 R CA -1.989 54.099 56.100 -0.019 0.000 0.918 18 R CB 1.493 31.781 30.300 -0.020 0.000 1.175 18 R HN 0.021 nan 8.270 nan 0.000 0.464 19 P HA 0.046 nan 4.420 nan 0.000 0.268 19 P C -0.526 176.753 177.300 -0.035 0.000 1.205 19 P CA -0.468 62.613 63.100 -0.031 0.000 0.771 19 P CB 0.462 32.134 31.700 -0.047 0.000 0.858 20 L N 5.307 126.518 121.223 -0.020 0.000 2.268 20 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 20 L C -0.839 175.972 176.870 -0.098 0.000 1.064 20 L CA 0.204 55.020 54.840 -0.041 0.000 0.824 20 L CB -0.715 41.348 42.059 0.006 0.000 1.202 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 I N 6.768 127.264 120.570 -0.122 0.000 2.411 21 I HA 0.425 4.595 4.170 -0.000 0.000 0.284 21 I C -0.662 175.358 176.117 -0.162 0.000 1.012 21 I CA -0.301 60.916 61.300 -0.139 0.000 1.119 21 I CB 1.301 39.220 38.000 -0.134 0.000 1.261 21 I HN 0.460 nan 8.210 nan 0.000 0.448 22 I N 4.782 125.263 120.570 -0.148 0.000 2.499 22 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 22 I C 0.862 176.914 176.117 -0.109 0.000 1.048 22 I CA -0.597 60.619 61.300 -0.139 0.000 1.062 22 I CB 2.059 39.984 38.000 -0.125 0.000 1.238 22 I HN 0.811 nan 8.210 nan 0.000 0.426 23 G N 3.976 112.714 108.800 -0.103 0.000 2.225 23 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.267 23 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.267 23 G C 1.012 175.870 174.900 -0.069 0.000 1.024 23 G CA 0.660 45.716 45.100 -0.073 0.000 0.784 23 G HN 1.654 nan 8.290 nan 0.000 0.507 24 G N -3.165 105.582 108.800 -0.089 0.000 2.184 24 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.264 24 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.264 24 G C 0.404 175.261 174.900 -0.071 0.000 0.975 24 G CA 0.629 45.682 45.100 -0.079 0.000 0.642 24 G HN 1.681 nan 8.290 nan 0.000 0.536 25 V N 1.752 121.619 119.914 -0.078 0.000 2.383 25 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 25 V C 0.752 176.774 176.094 -0.120 0.000 1.036 25 V CA -0.048 62.205 62.300 -0.078 0.000 0.889 25 V CB 1.564 33.352 31.823 -0.058 0.000 0.985 25 V HN 0.251 nan 8.190 nan 0.000 0.459 26 T N 7.161 121.653 114.554 -0.102 0.000 2.738 26 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 26 T C -0.004 174.600 174.700 -0.159 0.000 0.913 26 T CA 0.279 62.313 62.100 -0.109 0.000 1.103 26 T CB -0.210 68.617 68.868 -0.069 0.000 0.880 26 T HN 0.371 nan 8.240 nan 0.000 0.526 27 I N 6.203 126.644 120.570 -0.216 0.000 2.336 27 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 27 I C -2.058 173.987 176.117 -0.119 0.000 0.991 27 I CA -2.802 58.294 61.300 -0.340 0.000 1.227 27 I CB 1.540 39.255 38.000 -0.476 0.000 1.366 27 I HN 0.314 nan 8.210 nan 0.000 0.466 28 P HA 0.074 nan 4.420 nan 0.000 0.262 28 P C -1.355 176.041 177.300 0.159 0.000 1.199 28 P CA 0.440 63.567 63.100 0.046 0.000 0.763 28 P CB 0.089 31.826 31.700 0.061 0.000 0.790 29 Y N 0.701 120.976 120.300 -0.042 0.000 2.583 29 Y HA 0.326 4.878 4.550 0.002 0.000 0.330 29 Y C 1.047 176.930 175.900 -0.027 0.000 1.185 29 Y CA -0.466 57.615 58.100 -0.032 0.000 1.107 29 Y CB 0.567 39.002 38.460 -0.043 0.000 1.344 29 Y HN 0.273 nan 8.280 nan 0.000 0.463 30 E N 3.430 123.293 120.200 -0.562 0.000 2.418 30 E HA 0.138 4.488 4.350 -0.000 0.000 0.197 30 E C 0.187 176.608 176.600 -0.299 0.000 1.026 30 E CA 1.065 57.234 56.400 -0.385 0.000 0.862 30 E CB 0.019 29.490 29.700 -0.383 0.000 0.799 30 E HN 0.530 nan 8.360 nan 0.000 0.518 31 R N -2.531 117.786 120.500 -0.305 0.000 2.888 31 R HA 0.717 5.057 4.340 -0.000 0.000 0.264 31 R C -0.044 176.343 176.300 0.146 0.000 1.045 31 R CA -0.367 55.717 56.100 -0.028 0.000 0.962 31 R CB 2.431 32.748 30.300 0.027 0.000 1.210 31 R HN 0.244 nan 8.270 nan 0.000 0.479 32 G N 0.320 109.171 108.800 0.085 0.000 2.727 32 G HA2 0.505 4.465 3.960 -0.000 0.000 0.289 32 G HA3 0.505 4.465 3.960 -0.000 0.000 0.289 32 G C -1.431 173.481 174.900 0.021 0.000 1.418 32 G CA -0.861 44.271 45.100 0.052 0.000 0.818 32 G HN 0.250 nan 8.290 nan 0.000 0.486 33 L N 0.394 121.598 121.223 -0.032 0.000 2.326 33 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 33 L C -0.262 176.574 176.870 -0.055 0.000 1.092 33 L CA -0.734 54.077 54.840 -0.049 0.000 0.810 33 L CB 1.499 43.468 42.059 -0.149 0.000 1.153 33 L HN 0.364 nan 8.230 nan 0.000 0.439 34 L N 2.977 124.212 121.223 0.021 0.000 2.276 34 L HA 0.789 5.129 4.340 -0.000 0.000 0.286 34 L C 0.096 177.036 176.870 0.118 0.000 1.061 34 L CA 0.508 55.367 54.840 0.032 0.000 0.807 34 L CB 0.969 43.050 42.059 0.036 0.000 1.177 34 L HN 0.621 nan 8.230 nan 0.000 0.429 35 G N 2.357 111.172 108.800 0.026 0.000 2.559 35 G HA2 0.209 4.169 3.960 -0.000 0.000 0.291 35 G HA3 0.209 4.169 3.960 -0.000 0.000 0.291 35 G C -0.251 174.628 174.900 -0.035 0.000 1.424 35 G CA -0.412 44.731 45.100 0.072 0.000 0.786 35 G HN 0.705 nan 8.290 nan 0.000 0.485 36 H N -0.277 118.931 119.070 0.229 0.000 2.357 36 H HA 0.069 4.625 4.556 -0.001 0.000 0.301 36 H C 2.410 177.778 175.328 0.066 0.000 1.082 36 H CA 1.764 57.946 56.048 0.222 0.000 1.342 36 H CB 0.277 30.284 29.762 0.408 0.000 1.389 36 H HN 0.509 nan 8.280 nan 0.000 0.511 37 S N 0.662 116.381 115.700 0.032 0.000 2.546 37 S HA -0.056 4.414 4.470 -0.000 0.000 0.265 37 S C 1.282 175.808 174.600 -0.123 0.000 1.190 37 S CA -0.113 57.925 58.200 -0.270 0.000 1.014 37 S CB 0.452 63.355 63.200 -0.495 0.000 1.087 37 S HN 0.462 nan 8.310 nan 0.000 0.525 38 D N -0.500 119.809 120.400 -0.152 0.000 2.392 38 D HA 0.124 4.764 4.640 -0.000 0.000 0.228 38 D C 1.049 177.226 176.300 -0.204 0.000 1.003 38 D CA 0.820 54.734 54.000 -0.143 0.000 0.917 38 D CB -0.890 39.826 40.800 -0.140 0.000 0.890 38 D HN 1.273 nan 8.370 nan 0.000 0.532 39 A N -0.000 122.685 122.820 -0.225 0.000 2.925 39 A HA -0.223 4.097 4.320 -0.000 0.000 0.265 39 A C 0.360 177.504 177.584 -0.734 0.000 1.419 39 A CA 0.655 52.373 52.037 -0.533 0.000 0.807 39 A CB -2.493 16.189 19.000 -0.529 0.000 1.043 39 A HN 0.416 nan 8.150 nan 0.000 0.600 40 D N 0.311 120.303 120.400 -0.680 0.000 2.367 40 D HA 0.268 4.908 4.640 -0.000 0.000 0.255 40 D C 1.264 177.153 176.300 -0.685 0.000 1.300 40 D CA 0.917 54.572 54.000 -0.575 0.000 0.959 40 D CB 0.857 41.419 40.800 -0.397 0.000 1.064 40 D HN 0.504 nan 8.370 nan 0.000 0.509 41 V N 5.360 125.044 119.914 -0.382 0.000 2.407 41 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 41 V C 2.118 178.152 176.094 -0.099 0.000 1.055 41 V CA 1.463 63.689 62.300 -0.124 0.000 1.049 41 V CB -0.244 31.590 31.823 0.019 0.000 0.662 41 V HN 0.549 nan 8.190 nan 0.000 0.455 42 L N -0.287 120.864 121.223 -0.121 0.000 2.027 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 42 L C 2.187 179.028 176.870 -0.047 0.000 1.074 42 L CA 2.070 56.869 54.840 -0.069 0.000 0.745 42 L CB -0.602 41.417 42.059 -0.068 0.000 0.898 42 L HN 0.283 nan 8.230 nan 0.000 0.433 43 L N -1.146 120.023 121.223 -0.090 0.000 2.083 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 43 L C 2.543 179.475 176.870 0.104 0.000 1.083 43 L CA 1.486 56.312 54.840 -0.024 0.000 0.752 43 L CB -0.936 41.090 42.059 -0.055 0.000 0.899 43 L HN 0.463 nan 8.230 nan 0.000 0.433 44 H N -0.395 118.695 119.070 0.033 0.000 2.321 44 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 44 H C 2.385 177.765 175.328 0.086 0.000 1.087 44 H CA 0.776 56.881 56.048 0.094 0.000 1.319 44 H CB 0.075 29.927 29.762 0.149 0.000 1.379 44 H HN 0.396 nan 8.280 nan 0.000 0.501 45 A N 1.180 124.104 122.820 0.173 0.000 1.908 45 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 45 A C 2.396 180.031 177.584 0.085 0.000 1.181 45 A CA 1.413 53.516 52.037 0.108 0.000 0.627 45 A CB -0.693 18.337 19.000 0.049 0.000 0.818 45 A HN 0.316 nan 8.150 nan 0.000 0.445 46 I N -0.648 119.956 120.570 0.055 0.000 2.226 46 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 46 I C 2.581 178.693 176.117 -0.008 0.000 1.100 46 I CA 1.678 62.988 61.300 0.017 0.000 1.374 46 I CB -0.615 37.383 38.000 -0.003 0.000 1.057 46 I HN 0.254 nan 8.210 nan 0.000 0.413 47 T N -0.056 114.508 114.554 0.017 0.000 2.684 47 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 47 T C 1.579 176.263 174.700 -0.027 0.000 1.036 47 T CA 1.679 63.746 62.100 -0.056 0.000 1.148 47 T CB -0.293 68.636 68.868 0.100 0.000 0.863 47 T HN 0.276 nan 8.240 nan 0.000 0.436 48 D N 0.894 121.377 120.400 0.139 0.000 2.117 48 D HA 0.012 4.652 4.640 -0.000 0.000 0.197 48 D C 2.297 178.668 176.300 0.120 0.000 0.987 48 D CA 1.148 55.269 54.000 0.201 0.000 0.829 48 D CB -0.421 40.496 40.800 0.195 0.000 0.961 48 D HN 0.370 nan 8.370 nan 0.000 0.460 49 A N 0.155 123.012 122.820 0.061 0.000 1.933 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 49 A C 2.380 179.951 177.584 -0.021 0.000 1.175 49 A CA 0.960 53.014 52.037 0.028 0.000 0.628 49 A CB -0.662 18.349 19.000 0.019 0.000 0.814 49 A HN 0.255 nan 8.150 nan 0.000 0.444 50 L N -2.178 118.993 121.223 -0.088 0.000 2.044 50 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 50 L C 2.410 179.188 176.870 -0.154 0.000 1.075 50 L CA 0.971 55.711 54.840 -0.167 0.000 0.747 50 L CB -0.544 41.357 42.059 -0.264 0.000 0.903 50 L HN 0.322 nan 8.230 nan 0.000 0.435 51 F N 0.470 120.373 119.950 -0.079 0.000 2.161 51 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 51 F C 2.443 178.190 175.800 -0.089 0.000 1.089 51 F CA 1.241 59.174 58.000 -0.111 0.000 1.282 51 F CB -1.399 37.542 39.000 -0.099 0.000 1.010 51 F HN 0.018 nan 8.300 nan 0.000 0.485 52 G N -0.814 108.060 108.800 0.123 0.000 2.394 52 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 52 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 52 G C 1.913 176.799 174.900 -0.023 0.000 1.165 52 G CA 0.718 45.852 45.100 0.057 0.000 0.784 52 G HN 0.442 nan 8.290 nan 0.000 0.535 53 A N 1.014 123.790 122.820 -0.074 0.000 1.933 53 A HA 0.317 4.636 4.320 -0.000 0.000 0.218 53 A C 2.569 179.937 177.584 -0.360 0.000 1.175 53 A CA 2.057 54.000 52.037 -0.158 0.000 0.628 53 A CB -0.476 18.434 19.000 -0.149 0.000 0.814 53 A HN 0.783 nan 8.150 nan 0.000 0.444 54 A N -1.692 120.870 122.820 -0.429 0.000 2.251 54 A HA 0.509 4.828 4.320 -0.000 0.000 0.209 54 A C 1.373 178.821 177.584 -0.227 0.000 1.187 54 A CA 1.054 52.648 52.037 -0.738 0.000 0.823 54 A CB -0.940 17.751 19.000 -0.515 0.000 0.846 54 A HN 2.000 nan 8.150 nan 0.000 0.486 55 A N -1.081 121.684 122.820 -0.092 0.000 2.687 55 A HA -0.156 4.164 4.320 -0.000 0.000 0.299 55 A C 0.598 178.214 177.584 0.054 0.000 1.497 55 A CA 1.187 53.230 52.037 0.011 0.000 0.751 55 A CB -2.288 16.733 19.000 0.035 0.000 1.048 55 A HN 0.662 nan 8.150 nan 0.000 0.464 56 L N -1.064 120.207 121.223 0.081 0.000 2.872 56 L HA 0.474 4.814 4.340 -0.000 0.000 0.245 56 L C 1.614 178.529 176.870 0.074 0.000 1.211 56 L CA 0.407 55.318 54.840 0.119 0.000 1.013 56 L CB -0.441 41.732 42.059 0.191 0.000 1.326 56 L HN 1.426 nan 8.230 nan 0.000 0.525 57 G N 1.641 110.460 108.800 0.032 0.000 2.520 57 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 57 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 57 G C -0.775 174.134 174.900 0.015 0.000 1.161 57 G CA 0.119 45.210 45.100 -0.016 0.000 0.946 57 G HN 0.480 nan 8.290 nan 0.000 0.565 58 D N -1.697 118.680 120.400 -0.037 0.000 2.664 58 D HA 0.584 5.223 4.640 -0.000 0.000 0.292 58 D C 1.223 177.530 176.300 0.012 0.000 1.214 58 D CA -0.134 53.901 54.000 0.059 0.000 0.932 58 D CB 0.511 41.356 40.800 0.075 0.000 1.420 58 D HN 0.915 nan 8.370 nan 0.000 0.471 59 I N -0.023 120.674 120.570 0.213 0.000 2.361 59 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 59 I C 1.779 177.984 176.117 0.146 0.000 1.133 59 I CA 1.807 63.293 61.300 0.310 0.000 1.413 59 I CB -0.225 38.011 38.000 0.392 0.000 1.073 59 I HN 0.608 nan 8.210 nan 0.000 0.424 60 G N 0.261 109.088 108.800 0.045 0.000 2.421 60 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 60 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 60 G C 1.758 176.582 174.900 -0.127 0.000 1.143 60 G CA 0.390 45.469 45.100 -0.034 0.000 0.784 60 G HN 0.342 nan 8.290 nan 0.000 0.541 61 R N -0.419 119.969 120.500 -0.186 0.000 2.081 61 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 61 R C 2.169 178.166 176.300 -0.505 0.000 1.131 61 R CA 1.284 57.188 56.100 -0.327 0.000 0.960 61 R CB -0.372 29.709 30.300 -0.365 0.000 0.856 61 R HN 0.414 nan 8.270 nan 0.000 0.436 62 H N -1.500 117.243 119.070 -0.544 0.000 2.448 62 H HA 0.011 4.566 4.556 -0.001 0.000 0.292 62 H C -0.159 174.715 175.328 -0.757 0.000 1.035 62 H CA 0.831 56.384 56.048 -0.824 0.000 1.349 62 H CB 0.361 29.289 29.762 -1.390 0.000 1.425 62 H HN 0.054 nan 8.280 nan 0.000 0.539 63 F N 0.712 120.719 119.950 0.094 0.000 2.646 63 F HA 0.225 4.752 4.527 0.000 0.000 0.364 63 F C 0.281 176.046 175.800 -0.057 0.000 1.137 63 F CA -0.887 57.193 58.000 0.135 0.000 1.085 63 F CB 1.327 40.520 39.000 0.321 0.000 1.331 63 F HN -0.219 nan 8.300 nan 0.000 0.472 64 S N 1.536 117.248 115.700 0.020 0.000 2.528 64 S HA 0.095 4.565 4.470 -0.000 0.000 0.277 64 S C 1.112 175.490 174.600 -0.371 0.000 1.297 64 S CA -0.670 57.424 58.200 -0.176 0.000 1.052 64 S CB 0.407 63.542 63.200 -0.107 0.000 0.917 64 S HN 0.621 nan 8.310 nan 0.000 0.492 65 D N 3.117 123.105 120.400 -0.686 0.000 2.378 65 D HA -0.090 4.550 4.640 -0.000 0.000 0.227 65 D C 1.537 177.670 176.300 -0.278 0.000 1.012 65 D CA 0.995 54.526 54.000 -0.782 0.000 0.905 65 D CB -0.714 39.595 40.800 -0.819 0.000 0.895 65 D HN 0.605 nan 8.370 nan 0.000 0.532 66 T N -3.754 110.691 114.554 -0.182 0.000 3.081 66 T HA -0.074 4.275 4.350 -0.000 0.000 0.255 66 T C 0.695 175.383 174.700 -0.020 0.000 1.113 66 T CA -0.301 61.746 62.100 -0.087 0.000 1.082 66 T CB -0.092 68.728 68.868 -0.079 0.000 0.939 66 T HN 0.006 nan 8.240 nan 0.000 0.506 67 D N 2.748 123.159 120.400 0.018 0.000 2.383 67 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 67 D C -1.555 174.807 176.300 0.104 0.000 1.166 67 D CA -1.802 52.244 54.000 0.076 0.000 0.879 67 D CB 1.791 42.671 40.800 0.133 0.000 1.164 67 D HN 0.016 nan 8.370 nan 0.000 0.462 68 P HA -0.116 nan 4.420 nan 0.000 0.218 68 P C 0.994 178.349 177.300 0.091 0.000 1.146 68 P CA 1.065 64.207 63.100 0.070 0.000 0.813 68 P CB 0.216 31.945 31.700 0.048 0.000 0.778 69 R N -2.626 117.937 120.500 0.106 0.000 2.276 69 R HA 0.007 4.347 4.340 -0.000 0.000 0.203 69 R C 1.955 178.317 176.300 0.104 0.000 1.017 69 R CA 0.435 56.587 56.100 0.087 0.000 1.010 69 R CB -0.662 29.686 30.300 0.080 0.000 0.900 69 R HN 0.216 nan 8.270 nan 0.000 0.469 70 F N 2.451 122.416 119.950 0.026 0.000 2.234 70 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 70 F C 1.326 177.153 175.800 0.046 0.000 1.087 70 F CA 0.954 58.974 58.000 0.033 0.000 1.340 70 F CB -0.190 38.833 39.000 0.039 0.000 1.031 70 F HN -0.175 nan 8.300 nan 0.000 0.500 71 K N 0.818 121.314 120.400 0.161 0.000 2.419 71 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 71 K C 1.076 177.678 176.600 0.002 0.000 1.056 71 K CA 0.278 56.631 56.287 0.109 0.000 1.035 71 K CB -1.184 31.385 32.500 0.115 0.000 0.921 71 K HN 0.939 nan 8.250 nan 0.000 0.472 72 G N 0.457 109.234 108.800 -0.037 0.000 2.155 72 G HA2 0.085 4.045 3.960 -0.000 0.000 0.257 72 G HA3 0.085 4.045 3.960 -0.000 0.000 0.257 72 G C 0.587 175.409 174.900 -0.129 0.000 0.983 72 G CA 0.692 45.750 45.100 -0.070 0.000 0.676 72 G HN 2.153 nan 8.290 nan 0.000 0.528 73 A N 0.089 122.772 122.820 -0.229 0.000 2.540 73 A HA 0.409 4.728 4.320 -0.000 0.000 0.239 73 A C 0.668 178.127 177.584 -0.208 0.000 1.061 73 A CA 0.755 52.640 52.037 -0.253 0.000 0.758 73 A CB 0.297 19.036 19.000 -0.435 0.000 0.991 73 A HN 0.567 nan 8.150 nan 0.000 0.502 74 D N 2.456 122.764 120.400 -0.154 0.000 2.346 74 D HA 0.143 4.783 4.640 -0.000 0.000 0.260 74 D C 0.971 177.187 176.300 -0.139 0.000 1.252 74 D CA 0.423 54.348 54.000 -0.126 0.000 0.895 74 D CB 0.554 41.297 40.800 -0.095 0.000 1.097 74 D HN 0.328 nan 8.370 nan 0.000 0.489 75 S N 3.648 119.278 115.700 -0.117 0.000 2.474 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 75 S C 1.781 176.334 174.600 -0.077 0.000 0.997 75 S CA 0.479 58.636 58.200 -0.071 0.000 0.949 75 S CB 0.139 63.325 63.200 -0.022 0.000 0.766 75 S HN 0.528 nan 8.310 nan 0.000 0.517 76 R N 1.211 121.660 120.500 -0.084 0.000 2.090 76 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 76 R C 2.584 178.839 176.300 -0.075 0.000 1.110 76 R CA 1.118 57.177 56.100 -0.069 0.000 0.973 76 R CB -0.421 29.844 30.300 -0.059 0.000 0.869 76 R HN 0.386 nan 8.270 nan 0.000 0.440 77 A N 1.470 124.234 122.820 -0.093 0.000 1.933 77 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 77 A C 2.170 179.664 177.584 -0.150 0.000 1.175 77 A CA 1.116 53.096 52.037 -0.095 0.000 0.628 77 A CB -0.501 18.442 19.000 -0.094 0.000 0.814 77 A HN 0.155 nan 8.150 nan 0.000 0.444 78 L N -1.192 119.877 121.223 -0.258 0.000 2.046 78 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 78 L C 2.567 179.324 176.870 -0.188 0.000 1.077 78 L CA 1.227 55.768 54.840 -0.498 0.000 0.747 78 L CB -0.628 41.070 42.059 -0.602 0.000 0.896 78 L HN 0.452 nan 8.230 nan 0.000 0.432 79 L N 0.043 121.213 121.223 -0.088 0.000 2.046 79 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 79 L C 2.732 179.584 176.870 -0.030 0.000 1.077 79 L CA 1.673 56.489 54.840 -0.041 0.000 0.747 79 L CB -0.502 41.533 42.059 -0.038 0.000 0.896 79 L HN 0.079 nan 8.230 nan 0.000 0.432 80 R N -0.713 119.773 120.500 -0.023 0.000 2.096 80 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 80 R C 2.170 178.498 176.300 0.047 0.000 1.127 80 R CA 1.326 57.427 56.100 0.002 0.000 0.968 80 R CB -0.269 30.030 30.300 -0.002 0.000 0.861 80 R HN 0.381 nan 8.270 nan 0.000 0.440 81 E N 0.686 120.942 120.200 0.094 0.000 2.106 81 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 81 E C 1.926 178.695 176.600 0.280 0.000 0.984 81 E CA 1.152 57.684 56.400 0.220 0.000 0.806 81 E CB -0.424 29.477 29.700 0.336 0.000 0.750 81 E HN 0.305 nan 8.360 nan 0.000 0.458 82 C N 0.308 119.770 119.300 0.271 0.000 2.413 82 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 82 C C 2.785 177.692 174.990 -0.139 0.000 1.228 82 C CA 1.787 60.766 59.018 -0.065 0.000 1.731 82 C CB -1.412 26.062 27.740 -0.444 0.000 2.042 82 C HN 0.550 nan 8.230 nan 0.000 0.468 83 A N -0.415 122.356 122.820 -0.082 0.000 1.908 83 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 83 A C 2.476 180.072 177.584 0.019 0.000 1.181 83 A CA 2.375 54.385 52.037 -0.045 0.000 0.627 83 A CB -1.357 17.626 19.000 -0.028 0.000 0.818 83 A HN 0.716 nan 8.150 nan 0.000 0.445 84 S N -0.666 115.065 115.700 0.053 0.000 2.359 84 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 84 S C 2.197 176.856 174.600 0.099 0.000 1.035 84 S CA 1.611 59.857 58.200 0.077 0.000 1.018 84 S CB -0.307 62.948 63.200 0.092 0.000 0.876 84 S HN 0.643 nan 8.310 nan 0.000 0.448 85 R N 0.015 120.592 120.500 0.129 0.000 2.092 85 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 85 R C 2.276 178.674 176.300 0.163 0.000 1.119 85 R CA 1.360 57.557 56.100 0.162 0.000 0.970 85 R CB -0.572 29.863 30.300 0.224 0.000 0.864 85 R HN 0.308 nan 8.270 nan 0.000 0.440 86 V N 1.230 121.218 119.914 0.123 0.000 2.343 86 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 86 V C 2.462 178.690 176.094 0.223 0.000 1.051 86 V CA 2.050 64.441 62.300 0.153 0.000 1.036 86 V CB -0.702 31.134 31.823 0.022 0.000 0.654 86 V HN 0.413 nan 8.190 nan 0.000 0.451 87 A N -0.700 122.201 122.820 0.136 0.000 1.902 87 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 87 A C 2.161 179.798 177.584 0.088 0.000 1.181 87 A CA 2.131 54.231 52.037 0.106 0.000 0.623 87 A CB -0.560 18.481 19.000 0.067 0.000 0.818 87 A HN 0.527 nan 8.150 nan 0.000 0.443 88 Q N -0.320 119.537 119.800 0.096 0.000 2.170 88 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 88 Q C 1.863 177.907 176.000 0.074 0.000 0.976 88 Q CA 1.660 57.508 55.803 0.075 0.000 0.858 88 Q CB -0.523 28.265 28.738 0.085 0.000 0.907 88 Q HN 0.593 nan 8.270 nan 0.000 0.433 89 A N -1.300 121.602 122.820 0.137 0.000 2.167 89 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 89 A C 1.474 179.027 177.584 -0.053 0.000 1.151 89 A CA 0.967 53.097 52.037 0.154 0.000 0.735 89 A CB -0.417 18.808 19.000 0.374 0.000 0.802 89 A HN 0.602 nan 8.150 nan 0.000 0.467 90 G N -2.632 106.114 108.800 -0.090 0.000 2.154 90 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.186 90 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.186 90 G C -0.141 174.517 174.900 -0.403 0.000 1.000 90 G CA -0.130 44.799 45.100 -0.285 0.000 0.664 90 G HN 0.301 nan 8.290 nan 0.000 0.513 91 F N 1.246 121.197 119.950 0.001 0.000 2.422 91 F HA 0.775 5.302 4.527 -0.000 0.000 0.333 91 F C 0.630 176.426 175.800 -0.006 0.000 1.095 91 F CA -0.342 57.654 58.000 -0.006 0.000 1.038 91 F CB 2.005 41.010 39.000 0.007 0.000 1.156 91 F HN 0.279 nan 8.300 nan 0.000 0.483 92 A N 3.716 126.636 122.820 0.168 0.000 2.317 92 A HA 0.742 5.062 4.320 -0.000 0.000 0.327 92 A C -0.529 177.125 177.584 0.117 0.000 1.178 92 A CA -0.681 51.419 52.037 0.105 0.000 0.817 92 A CB 0.411 19.442 19.000 0.053 0.000 1.189 92 A HN 0.740 nan 8.150 nan 0.000 0.489 93 I N 2.789 123.409 120.570 0.082 0.000 2.441 93 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 93 I C 1.107 177.269 176.117 0.074 0.000 1.049 93 I CA -0.524 60.816 61.300 0.067 0.000 1.381 93 I CB 0.994 39.012 38.000 0.031 0.000 1.409 93 I HN 0.751 nan 8.210 nan 0.000 0.523 94 R N 4.156 124.713 120.500 0.095 0.000 2.123 94 R HA 0.201 4.541 4.340 -0.000 0.000 0.209 94 R C 0.157 176.494 176.300 0.061 0.000 1.078 94 R CA 0.565 56.726 56.100 0.102 0.000 1.028 94 R CB -0.170 30.236 30.300 0.177 0.000 0.939 94 R HN 0.851 nan 8.270 nan 0.000 0.463 95 N N -0.635 118.093 118.700 0.045 0.000 2.961 95 N HA 0.123 4.863 4.740 -0.000 0.000 0.245 95 N C -1.133 174.385 175.510 0.013 0.000 1.404 95 N CA -0.527 52.537 53.050 0.023 0.000 0.880 95 N CB 2.084 40.579 38.487 0.014 0.000 1.461 95 N HN -0.164 nan 8.380 nan 0.000 0.510 96 V N -1.856 118.061 119.914 0.005 0.000 2.709 96 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 96 V C -1.161 174.933 176.094 -0.000 0.000 1.062 96 V CA -0.620 61.680 62.300 0.000 0.000 0.901 96 V CB 1.510 33.329 31.823 -0.006 0.000 1.003 96 V HN 0.875 nan 8.190 nan 0.000 0.425 97 D N 2.227 122.627 120.400 0.001 0.000 2.527 97 D HA 0.874 5.513 4.640 -0.000 0.000 0.233 97 D C -0.557 175.746 176.300 0.005 0.000 1.063 97 D CA 0.364 54.365 54.000 0.002 0.000 0.880 97 D CB 2.601 43.402 40.800 0.001 0.000 1.457 97 D HN 1.271 nan 8.370 nan 0.000 0.475 98 S N 0.076 115.779 115.700 0.005 0.000 2.567 98 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 98 S C -1.341 173.263 174.600 0.006 0.000 1.152 98 S CA -0.851 57.354 58.200 0.008 0.000 0.835 98 S CB 1.598 64.800 63.200 0.002 0.000 1.115 98 S HN 0.304 nan 8.310 nan 0.000 0.459 99 T N 1.612 116.172 114.554 0.009 0.000 2.886 99 T HA 0.610 4.959 4.350 -0.000 0.000 0.292 99 T C -0.751 173.950 174.700 0.000 0.000 1.012 99 T CA -0.485 61.618 62.100 0.006 0.000 0.982 99 T CB 0.847 69.724 68.868 0.014 0.000 1.018 99 T HN 0.645 nan 8.240 nan 0.000 0.451 100 I N 3.136 123.700 120.570 -0.009 0.000 2.377 100 I HA 0.520 4.689 4.170 -0.000 0.000 0.293 100 I C -0.503 175.605 176.117 -0.014 0.000 0.987 100 I CA -0.900 60.389 61.300 -0.017 0.000 1.185 100 I CB 1.548 39.531 38.000 -0.029 0.000 1.341 100 I HN 0.453 nan 8.210 nan 0.000 0.455 101 I N 5.738 126.302 120.570 -0.012 0.000 2.382 101 I HA 0.700 4.870 4.170 -0.000 0.000 0.286 101 I C -0.223 175.884 176.117 -0.017 0.000 1.002 101 I CA -0.349 60.945 61.300 -0.011 0.000 1.135 101 I CB 1.576 39.575 38.000 -0.002 0.000 1.288 101 I HN 0.652 nan 8.210 nan 0.000 0.448 102 A N 5.189 127.993 122.820 -0.027 0.000 2.488 102 A HA 0.335 4.655 4.320 -0.000 0.000 0.295 102 A C 0.243 177.806 177.584 -0.035 0.000 1.045 102 A CA -0.483 51.533 52.037 -0.035 0.000 0.703 102 A CB 2.103 21.063 19.000 -0.067 0.000 1.271 102 A HN 0.668 nan 8.150 nan 0.000 0.400 103 Q N 0.838 120.624 119.800 -0.022 0.000 2.119 103 Q HA 0.136 4.476 4.340 -0.000 0.000 0.201 103 Q C 0.499 176.485 176.000 -0.023 0.000 0.972 103 Q CA 1.847 57.643 55.803 -0.012 0.000 0.847 103 Q CB 0.157 28.902 28.738 0.011 0.000 0.903 103 Q HN 1.398 nan 8.270 nan 0.000 0.433 104 A N 0.580 123.365 122.820 -0.058 0.000 2.608 104 A HA 0.615 4.935 4.320 -0.000 0.000 0.292 104 A C -2.713 174.651 177.584 -0.365 0.000 1.066 104 A CA -1.141 50.824 52.037 -0.119 0.000 0.676 104 A CB 1.229 20.239 19.000 0.016 0.000 1.277 104 A HN 0.073 nan 8.150 nan 0.000 0.413 105 P HA 0.296 nan 4.420 nan 0.000 0.289 105 P C -0.907 176.308 177.300 -0.141 0.000 1.299 105 P CA -0.346 62.553 63.100 -0.336 0.000 0.766 105 P CB 0.420 31.871 31.700 -0.415 0.000 1.226 106 K N 0.533 120.907 120.400 -0.044 0.000 2.412 106 K HA 0.116 4.436 4.320 -0.000 0.000 0.284 106 K C 1.012 177.631 176.600 0.032 0.000 1.046 106 K CA 0.036 56.316 56.287 -0.011 0.000 0.999 106 K CB 0.058 32.558 32.500 -0.001 0.000 0.941 106 K HN 0.368 nan 8.250 nan 0.000 0.474 107 L N 2.373 123.608 121.223 0.019 0.000 2.513 107 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 107 L C 2.238 179.131 176.870 0.038 0.000 1.096 107 L CA 0.269 55.151 54.840 0.071 0.000 0.857 107 L CB -0.203 41.863 42.059 0.012 0.000 1.026 107 L HN 0.788 nan 8.230 nan 0.000 0.469 108 A N 1.603 124.411 122.820 -0.020 0.000 1.903 108 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 108 A C -0.114 177.401 177.584 -0.115 0.000 1.191 108 A CA 1.996 54.001 52.037 -0.053 0.000 0.638 108 A CB -1.860 17.110 19.000 -0.050 0.000 0.823 108 A HN 0.298 nan 8.150 nan 0.000 0.451 109 P HA -0.072 nan 4.420 nan 0.000 0.230 109 P C 0.633 177.632 177.300 -0.502 0.000 1.158 109 P CA 1.089 63.956 63.100 -0.389 0.000 0.769 109 P CB -0.082 31.306 31.700 -0.519 0.000 0.807 110 H N -2.204 116.847 119.070 -0.031 0.000 2.740 110 H HA 0.228 4.784 4.556 0.000 0.000 0.265 110 H C 1.834 177.141 175.328 -0.034 0.000 0.978 110 H CA -0.120 55.908 56.048 -0.034 0.000 1.198 110 H CB 0.279 30.016 29.762 -0.042 0.000 1.467 110 H HN 0.073 nan 8.280 nan 0.000 0.511 111 I N 1.326 121.917 120.570 0.035 0.000 2.226 111 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 111 I C 1.607 177.727 176.117 0.005 0.000 1.100 111 I CA 1.211 62.521 61.300 0.017 0.000 1.374 111 I CB -0.414 37.584 38.000 -0.003 0.000 1.057 111 I HN 0.091 nan 8.210 nan 0.000 0.413 112 D N 1.165 121.561 120.400 -0.007 0.000 2.144 112 D HA -0.106 4.533 4.640 -0.000 0.000 0.199 112 D C 2.271 178.571 176.300 -0.001 0.000 0.984 112 D CA 1.451 55.446 54.000 -0.008 0.000 0.834 112 D CB -0.051 40.740 40.800 -0.016 0.000 0.955 112 D HN 0.290 nan 8.370 nan 0.000 0.465 113 A N 0.661 123.487 122.820 0.010 0.000 1.933 113 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 113 A C 2.263 179.851 177.584 0.008 0.000 1.175 113 A CA 1.337 53.383 52.037 0.015 0.000 0.628 113 A CB -0.529 18.494 19.000 0.038 0.000 0.814 113 A HN 0.157 nan 8.150 nan 0.000 0.444 114 M N -1.226 118.380 119.600 0.010 0.000 2.086 114 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 114 M C 2.422 178.716 176.300 -0.010 0.000 1.067 114 M CA 2.044 57.341 55.300 -0.006 0.000 1.116 114 M CB -0.418 32.178 32.600 -0.007 0.000 1.348 114 M HN 0.507 nan 8.290 nan 0.000 0.407 115 R N 0.823 121.319 120.500 -0.007 0.000 2.083 115 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 115 R C 2.149 178.444 176.300 -0.008 0.000 1.137 115 R CA 1.862 57.957 56.100 -0.008 0.000 0.951 115 R CB -0.343 29.953 30.300 -0.007 0.000 0.851 115 R HN 0.373 nan 8.270 nan 0.000 0.434 116 A N 1.284 124.100 122.820 -0.007 0.000 1.933 116 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 116 A C 1.798 179.376 177.584 -0.010 0.000 1.175 116 A CA 1.676 53.709 52.037 -0.007 0.000 0.628 116 A CB -0.570 18.427 19.000 -0.005 0.000 0.814 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 N N 0.127 118.820 118.700 -0.013 0.000 2.120 117 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 117 N C 1.617 177.115 175.510 -0.020 0.000 1.024 117 N CA 1.571 54.610 53.050 -0.018 0.000 0.852 117 N CB -0.464 38.009 38.487 -0.024 0.000 1.003 117 N HN 0.568 nan 8.380 nan 0.000 0.424 118 I N 1.041 121.600 120.570 -0.019 0.000 2.226 118 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 118 I C 2.303 178.411 176.117 -0.015 0.000 1.100 118 I CA 1.003 62.291 61.300 -0.020 0.000 1.374 118 I CB -0.306 37.683 38.000 -0.019 0.000 1.057 118 I HN 0.051 nan 8.210 nan 0.000 0.413 119 A N 0.795 123.609 122.820 -0.011 0.000 1.883 119 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 119 A C 2.550 180.131 177.584 -0.006 0.000 1.186 119 A CA 2.071 54.104 52.037 -0.007 0.000 0.624 119 A CB -0.974 18.024 19.000 -0.004 0.000 0.822 119 A HN 0.436 nan 8.150 nan 0.000 0.444 120 A N -0.032 122.784 122.820 -0.008 0.000 1.883 120 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 120 A C 1.776 179.355 177.584 -0.008 0.000 1.186 120 A CA 1.955 53.988 52.037 -0.007 0.000 0.624 120 A CB -0.641 18.353 19.000 -0.009 0.000 0.822 120 A HN 0.468 nan 8.150 nan 0.000 0.444 121 D N -0.163 120.229 120.400 -0.013 0.000 2.178 121 D HA -0.058 4.581 4.640 -0.000 0.000 0.202 121 D C 1.538 177.830 176.300 -0.013 0.000 0.974 121 D CA 0.935 54.926 54.000 -0.015 0.000 0.841 121 D CB -0.178 40.607 40.800 -0.024 0.000 0.953 121 D HN 0.467 nan 8.370 nan 0.000 0.478 122 L N 0.083 121.299 121.223 -0.012 0.000 2.628 122 L HA 0.082 4.422 4.340 -0.000 0.000 0.229 122 L C 0.118 176.988 176.870 0.000 0.000 1.137 122 L CA -0.182 54.652 54.840 -0.010 0.000 0.909 122 L CB 0.017 42.068 42.059 -0.014 0.000 1.137 122 L HN -0.126 nan 8.230 nan 0.000 0.470 123 D N 1.450 121.850 120.400 0.001 0.000 2.686 123 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 123 D C -0.500 175.805 176.300 0.008 0.000 1.160 123 D CA 0.807 54.811 54.000 0.005 0.000 0.645 123 D CB -0.875 39.930 40.800 0.009 0.000 1.039 123 D HN 0.200 nan 8.370 nan 0.000 0.423 124 L N 0.035 121.261 121.223 0.006 0.000 2.330 124 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 124 L C -1.626 175.248 176.870 0.006 0.000 1.013 124 L CA -1.965 52.880 54.840 0.009 0.000 0.816 124 L CB 1.692 43.756 42.059 0.008 0.000 1.287 124 L HN -0.075 nan 8.230 nan 0.000 0.435 125 P HA 0.108 nan 4.420 nan 0.000 0.272 125 P C 0.774 178.077 177.300 0.004 0.000 1.230 125 P CA -0.368 62.735 63.100 0.006 0.000 0.788 125 P CB 1.004 32.709 31.700 0.008 0.000 0.949 126 L N 0.789 122.013 121.223 0.001 0.000 2.127 126 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 126 L C 1.821 178.691 176.870 -0.000 0.000 1.089 126 L CA 2.017 56.856 54.840 -0.001 0.000 0.757 126 L CB -0.942 41.116 42.059 -0.002 0.000 0.899 126 L HN 0.476 nan 8.230 nan 0.000 0.434 127 D N -0.389 120.011 120.400 0.002 0.000 2.352 127 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 127 D C 1.573 177.875 176.300 0.004 0.000 1.055 127 D CA 0.541 54.542 54.000 0.002 0.000 0.891 127 D CB -0.097 40.705 40.800 0.002 0.000 0.897 127 D HN 0.260 nan 8.370 nan 0.000 0.529 128 R N -0.404 120.100 120.500 0.005 0.000 2.472 128 R HA 0.306 4.646 4.340 -0.000 0.000 0.279 128 R C -0.588 175.715 176.300 0.005 0.000 0.953 128 R CA -0.164 55.941 56.100 0.008 0.000 1.088 128 R CB 1.442 31.751 30.300 0.015 0.000 1.197 128 R HN 0.014 nan 8.270 nan 0.000 0.536 129 V N 0.786 120.701 119.914 0.001 0.000 2.588 129 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 129 V C -0.945 175.147 176.094 -0.004 0.000 1.042 129 V CA -1.050 61.249 62.300 -0.002 0.000 0.877 129 V CB 2.081 33.901 31.823 -0.004 0.000 0.996 129 V HN 0.113 nan 8.190 nan 0.000 0.425 130 N N 2.308 121.005 118.700 -0.004 0.000 2.260 130 N HA 0.755 5.494 4.740 -0.000 0.000 0.293 130 N C -1.706 173.801 175.510 -0.005 0.000 1.058 130 N CA -0.320 52.727 53.050 -0.005 0.000 0.824 130 N CB 2.329 40.813 38.487 -0.004 0.000 1.551 130 N HN 0.394 nan 8.380 nan 0.000 0.475 131 V N 2.719 122.629 119.914 -0.006 0.000 2.577 131 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 131 V C -0.584 175.506 176.094 -0.007 0.000 1.042 131 V CA -0.736 61.560 62.300 -0.007 0.000 0.872 131 V CB 1.673 33.490 31.823 -0.009 0.000 0.998 131 V HN 0.590 nan 8.190 nan 0.000 0.423 132 K N 2.778 123.175 120.400 -0.006 0.000 2.267 132 K HA 0.925 5.245 4.320 -0.000 0.000 0.246 132 K C -0.603 175.992 176.600 -0.008 0.000 0.954 132 K CA -0.650 55.633 56.287 -0.007 0.000 0.824 132 K CB 2.756 35.254 32.500 -0.004 0.000 1.167 132 K HN 0.785 nan 8.250 nan 0.000 0.431 133 A N 2.037 124.851 122.820 -0.010 0.000 2.401 133 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 133 A C -1.166 176.411 177.584 -0.012 0.000 1.075 133 A CA -0.765 51.265 52.037 -0.013 0.000 0.746 133 A CB 1.225 20.216 19.000 -0.015 0.000 1.277 133 A HN 0.476 nan 8.150 nan 0.000 0.425 134 K N 0.707 121.099 120.400 -0.014 0.000 2.508 134 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 134 K C -0.180 176.409 176.600 -0.018 0.000 0.949 134 K CA -0.349 55.930 56.287 -0.013 0.000 0.834 134 K CB 1.963 34.457 32.500 -0.010 0.000 1.365 134 K HN 0.970 nan 8.250 nan 0.000 0.437 135 T N -1.855 112.688 114.554 -0.018 0.000 2.862 135 T HA 0.245 4.595 4.350 -0.000 0.000 0.276 135 T C 0.642 175.327 174.700 -0.024 0.000 0.974 135 T CA -0.338 61.749 62.100 -0.021 0.000 0.966 135 T CB 0.751 69.609 68.868 -0.018 0.000 1.072 135 T HN 0.409 nan 8.240 nan 0.000 0.538 136 N N 0.268 118.949 118.700 -0.032 0.000 2.279 136 N HA 0.103 4.843 4.740 -0.000 0.000 0.226 136 N C -0.311 175.176 175.510 -0.038 0.000 1.126 136 N CA -0.087 52.937 53.050 -0.043 0.000 0.846 136 N CB -0.470 37.973 38.487 -0.074 0.000 1.050 136 N HN 0.617 nan 8.380 nan 0.000 0.502 137 E N 0.713 120.898 120.200 -0.026 0.000 2.360 137 E HA -0.292 4.058 4.350 -0.000 0.000 0.238 137 E C -0.282 176.305 176.600 -0.020 0.000 1.186 137 E CA 0.666 57.054 56.400 -0.020 0.000 0.719 137 E CB -1.308 28.381 29.700 -0.018 0.000 1.236 137 E HN 0.599 nan 8.360 nan 0.000 0.386 138 K N -2.472 117.915 120.400 -0.021 0.000 3.512 138 K HA -0.216 4.103 4.320 -0.000 0.000 0.309 138 K C 0.316 176.901 176.600 -0.025 0.000 1.350 138 K CA 1.183 57.460 56.287 -0.017 0.000 0.960 138 K CB -1.324 31.171 32.500 -0.008 0.000 1.290 138 K HN 0.218 nan 8.250 nan 0.000 0.454 139 L N 1.115 122.312 121.223 -0.043 0.000 2.292 139 L HA 0.490 4.829 4.340 -0.000 0.000 0.284 139 L C 1.250 178.062 176.870 -0.097 0.000 1.065 139 L CA 0.700 55.507 54.840 -0.055 0.000 0.806 139 L CB 1.419 43.445 42.059 -0.055 0.000 1.175 139 L HN 0.383 nan 8.230 nan 0.000 0.431 140 G N 1.977 110.730 108.800 -0.077 0.000 2.693 140 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.226 140 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.226 140 G C 0.148 174.990 174.900 -0.097 0.000 1.354 140 G CA 0.451 45.481 45.100 -0.116 0.000 0.873 140 G HN 0.851 nan 8.290 nan 0.000 0.562 141 Y N -1.199 119.117 120.300 0.027 0.000 2.333 141 Y HA 0.221 4.770 4.550 -0.000 0.000 0.290 141 Y C 2.695 178.614 175.900 0.030 0.000 1.144 141 Y CA 1.604 59.722 58.100 0.029 0.000 1.228 141 Y CB -0.493 37.986 38.460 0.032 0.000 0.985 141 Y HN 0.373 nan 8.280 nan 0.000 0.542 142 L N 0.786 121.823 121.223 -0.310 0.000 2.056 142 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 142 L C 2.841 179.684 176.870 -0.045 0.000 1.078 142 L CA 1.191 55.964 54.840 -0.111 0.000 0.749 142 L CB -1.070 40.872 42.059 -0.196 0.000 0.901 142 L HN 0.489 nan 8.230 nan 0.000 0.433 143 G N -0.192 108.564 108.800 -0.073 0.000 2.450 143 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 143 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 143 G C 1.681 176.586 174.900 0.008 0.000 1.130 143 G CA 0.326 45.409 45.100 -0.029 0.000 0.760 143 G HN 0.301 nan 8.290 nan 0.000 0.557 144 R N -0.010 120.507 120.500 0.029 0.000 2.313 144 R HA 0.191 4.531 4.340 -0.000 0.000 0.199 144 R C 1.647 177.990 176.300 0.071 0.000 0.958 144 R CA 0.405 56.537 56.100 0.053 0.000 1.047 144 R CB 0.064 30.406 30.300 0.070 0.000 0.955 144 R HN 0.348 nan 8.270 nan 0.000 0.481 145 G N 1.729 110.573 108.800 0.074 0.000 2.221 145 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 145 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 145 G C 0.386 175.353 174.900 0.111 0.000 1.041 145 G CA 0.479 45.632 45.100 0.089 0.000 0.807 145 G HN 0.459 nan 8.290 nan 0.000 0.502 146 E N -0.701 119.582 120.200 0.137 0.000 2.371 146 E HA 0.359 4.708 4.350 -0.000 0.000 0.194 146 E C 1.488 178.167 176.600 0.132 0.000 1.012 146 E CA 0.595 57.074 56.400 0.132 0.000 0.860 146 E CB 0.386 30.177 29.700 0.151 0.000 0.811 146 E HN 0.761 nan 8.360 nan 0.000 0.502 147 G N 0.215 109.118 108.800 0.172 0.000 2.608 147 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 147 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 147 G C -1.544 173.437 174.900 0.135 0.000 1.425 147 G CA -0.820 44.371 45.100 0.152 0.000 0.787 147 G HN -0.032 nan 8.290 nan 0.000 0.484 148 I N 0.327 120.957 120.570 0.100 0.000 2.545 148 I HA 0.437 4.606 4.170 -0.000 0.000 0.292 148 I C -0.294 175.850 176.117 0.047 0.000 1.040 148 I CA -0.663 60.669 61.300 0.054 0.000 1.068 148 I CB 2.431 40.434 38.000 0.005 0.000 1.251 148 I HN 0.609 nan 8.210 nan 0.000 0.424 149 E N 4.598 124.812 120.200 0.024 0.000 2.202 149 E HA 0.802 5.152 4.350 -0.000 0.000 0.272 149 E C -1.463 175.107 176.600 -0.050 0.000 0.951 149 E CA -0.700 55.682 56.400 -0.030 0.000 0.813 149 E CB 2.124 31.845 29.700 0.035 0.000 1.151 149 E HN 0.710 nan 8.360 nan 0.000 0.398 150 A N 3.349 126.106 122.820 -0.106 0.000 2.435 150 A HA 0.505 4.825 4.320 -0.000 0.000 0.304 150 A C -1.215 176.352 177.584 -0.029 0.000 1.064 150 A CA -0.660 51.344 52.037 -0.054 0.000 0.727 150 A CB 1.712 20.684 19.000 -0.046 0.000 1.284 150 A HN 0.666 nan 8.150 nan 0.000 0.415 151 Q N -0.206 119.612 119.800 0.030 0.000 2.394 151 Q HA 0.752 5.091 4.340 -0.000 0.000 0.273 151 Q C -0.724 175.308 176.000 0.053 0.000 1.089 151 Q CA -0.794 55.057 55.803 0.081 0.000 0.812 151 Q CB 2.642 31.438 28.738 0.097 0.000 1.353 151 Q HN 1.110 nan 8.270 nan 0.000 0.438 152 A N 0.753 123.611 122.820 0.063 0.000 2.572 152 A HA 0.928 5.247 4.320 -0.000 0.000 0.295 152 A C -1.742 175.866 177.584 0.039 0.000 1.072 152 A CA -0.465 51.597 52.037 0.041 0.000 0.691 152 A CB 1.831 20.851 19.000 0.034 0.000 1.291 152 A HN 0.688 nan 8.150 nan 0.000 0.404 153 A N 0.126 122.960 122.820 0.024 0.000 2.414 153 A HA 0.949 5.269 4.320 -0.000 0.000 0.306 153 A C -0.346 177.243 177.584 0.008 0.000 1.054 153 A CA 0.038 52.086 52.037 0.018 0.000 0.724 153 A CB 1.451 20.459 19.000 0.014 0.000 1.267 153 A HN 2.523 nan 8.150 nan 0.000 0.418 154 A N 1.104 123.926 122.820 0.004 0.000 2.449 154 A HA 0.736 5.056 4.320 -0.000 0.000 0.302 154 A C -1.476 176.113 177.584 0.009 0.000 1.048 154 A CA -0.436 51.600 52.037 -0.001 0.000 0.708 154 A CB 1.346 20.334 19.000 -0.019 0.000 1.274 154 A HN 1.713 nan 8.150 nan 0.000 0.410 155 L N 3.072 124.311 121.223 0.027 0.000 2.322 155 L HA 0.811 5.151 4.340 -0.000 0.000 0.281 155 L C -0.296 176.636 176.870 0.105 0.000 1.014 155 L CA -0.357 54.523 54.840 0.066 0.000 0.815 155 L CB 1.766 43.860 42.059 0.058 0.000 1.247 155 L HN 1.032 nan 8.230 nan 0.000 0.421 156 V N 3.003 122.999 119.914 0.138 0.000 3.126 156 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 156 V C -1.333 174.912 176.094 0.252 0.000 1.138 156 V CA -0.820 61.576 62.300 0.160 0.000 1.034 156 V CB 1.881 33.736 31.823 0.054 0.000 1.075 156 V HN 0.679 nan 8.190 nan 0.000 0.442 157 V N 1.637 121.673 119.914 0.204 0.000 2.686 157 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 157 V C -0.275 175.873 176.094 0.090 0.000 1.065 157 V CA -0.774 61.537 62.300 0.019 0.000 0.894 157 V CB 1.859 33.467 31.823 -0.358 0.000 1.004 157 V HN 1.177 nan 8.190 nan 0.000 0.424 158 R N 4.778 125.290 120.500 0.019 0.000 2.248 158 R HA 0.401 4.741 4.340 -0.000 0.000 0.328 158 R C 0.209 176.361 176.300 -0.246 0.000 1.067 158 R CA -0.112 55.806 56.100 -0.303 0.000 0.924 158 R CB 0.610 30.609 30.300 -0.501 0.000 1.013 158 R HN 0.827 nan 8.270 nan 0.000 0.454 159 E N 0.000 120.065 120.200 -0.226 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 159 E CB 0.000 29.633 29.700 -0.111 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440