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 3mpu_1_B DATA FIRST_RESID 11 DATA SEQUENCE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS GEMGRKDLIK DATA SEQUENCE IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP ERIDNVLVCP DATA SEQUENCE NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV LAN 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.562 177.584 -0.036 0.000 1.274 11 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 11 A CB 0.000 19.030 19.000 0.050 0.000 0.831 12 I N -0.392 120.096 120.570 -0.136 0.000 3.105 12 I HA 0.483 4.653 4.170 -0.000 0.000 0.309 12 I C 0.886 176.609 176.117 -0.657 0.000 1.438 12 I CA -1.089 60.038 61.300 -0.290 0.000 0.938 12 I CB 1.238 39.119 38.000 -0.197 0.000 1.328 12 I HN 0.634 nan 8.210 nan 0.000 0.522 13 K N 1.512 121.458 120.400 -0.757 0.000 1.971 13 K HA -0.058 4.262 4.320 -0.000 0.000 0.221 13 K C 0.745 177.098 176.600 -0.411 0.000 1.050 13 K CA 1.168 56.963 56.287 -0.820 0.000 0.967 13 K CB -0.127 32.144 32.500 -0.382 0.000 0.733 13 K HN 0.702 nan 8.250 nan 0.000 0.445 14 R N 0.283 120.641 120.500 -0.235 0.000 2.698 14 R HA 0.436 4.776 4.340 -0.000 0.000 0.275 14 R C -0.946 175.242 176.300 -0.187 0.000 1.001 14 R CA -0.024 56.002 56.100 -0.124 0.000 0.896 14 R CB 2.245 32.536 30.300 -0.014 0.000 1.218 14 R HN 0.614 nan 8.270 nan 0.000 0.462 15 G N 0.691 109.314 108.800 -0.295 0.000 2.347 15 G HA2 0.038 3.998 3.960 -0.000 0.000 0.224 15 G HA3 0.038 3.998 3.960 -0.000 0.000 0.224 15 G C -1.473 173.016 174.900 -0.684 0.000 1.318 15 G CA -0.537 44.200 45.100 -0.604 0.000 1.016 15 G HN 0.551 nan 8.290 nan 0.000 0.469 16 T N -0.009 114.242 114.554 -0.505 0.000 2.841 16 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 16 T C -0.837 173.759 174.700 -0.173 0.000 1.000 16 T CA -0.268 61.638 62.100 -0.322 0.000 0.977 16 T CB 1.805 70.502 68.868 -0.285 0.000 0.979 16 T HN 0.843 nan 8.240 nan 0.000 0.446 17 V N 5.033 124.880 119.914 -0.111 0.000 2.444 17 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 17 V C -0.378 175.686 176.094 -0.050 0.000 1.022 17 V CA -0.756 61.498 62.300 -0.077 0.000 0.850 17 V CB 1.479 33.259 31.823 -0.071 0.000 0.992 17 V HN 0.782 nan 8.190 nan 0.000 0.426 18 I N 4.277 124.824 120.570 -0.039 0.000 2.307 18 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 18 I C -0.182 175.912 176.117 -0.039 0.000 1.054 18 I CA -0.111 61.180 61.300 -0.015 0.000 1.218 18 I CB 0.967 38.974 38.000 0.011 0.000 1.398 18 I HN 0.512 nan 8.210 nan 0.000 0.475 19 D N 3.862 124.223 120.400 -0.066 0.000 2.332 19 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 19 D C 0.296 176.529 176.300 -0.113 0.000 1.050 19 D CA -0.068 53.810 54.000 -0.203 0.000 0.970 19 D CB 0.602 41.165 40.800 -0.395 0.000 1.141 19 D HN 0.573 nan 8.370 nan 0.000 0.485 20 H N -0.673 118.409 119.070 0.020 0.000 2.899 20 H HA -0.174 4.382 4.556 -0.000 0.000 0.282 20 H C -0.072 175.273 175.328 0.029 0.000 1.198 20 H CA 0.255 56.317 56.048 0.023 0.000 1.140 20 H CB -1.801 27.975 29.762 0.024 0.000 1.317 20 H HN 0.286 nan 8.280 nan 0.000 0.375 21 I N 1.576 122.203 120.570 0.095 0.000 2.692 21 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 21 I C -1.737 174.427 176.117 0.077 0.000 1.159 21 I CA -1.660 59.687 61.300 0.078 0.000 1.423 21 I CB 0.457 38.482 38.000 0.042 0.000 1.380 21 I HN -0.088 nan 8.210 nan 0.000 0.580 22 P HA 0.162 nan 4.420 nan 0.000 0.276 22 P C -0.792 176.540 177.300 0.054 0.000 1.244 22 P CA -0.502 62.639 63.100 0.068 0.000 0.801 22 P CB 0.621 32.364 31.700 0.071 0.000 1.006 23 A N 2.215 125.063 122.820 0.046 0.000 2.540 23 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 23 A C 0.761 178.369 177.584 0.039 0.000 1.061 23 A CA 0.483 52.542 52.037 0.037 0.000 0.758 23 A CB -0.628 18.389 19.000 0.028 0.000 0.991 23 A HN 0.651 nan 8.150 nan 0.000 0.502 24 Q N -0.279 119.545 119.800 0.039 0.000 2.360 24 Q HA -0.183 4.157 4.340 -0.000 0.000 0.192 24 Q C 0.867 176.904 176.000 0.062 0.000 0.615 24 Q CA 1.554 57.386 55.803 0.048 0.000 1.355 24 Q CB -1.557 27.204 28.738 0.038 0.000 1.324 24 Q HN 0.796 nan 8.270 nan 0.000 0.885 25 I N -0.962 119.639 120.570 0.051 0.000 2.867 25 I HA 0.019 4.189 4.170 -0.000 0.000 0.265 25 I C 2.403 178.512 176.117 -0.014 0.000 1.162 25 I CA 1.569 62.886 61.300 0.027 0.000 1.471 25 I CB -1.269 36.760 38.000 0.047 0.000 1.123 25 I HN 0.240 nan 8.210 nan 0.000 0.440 26 G N 1.153 109.965 108.800 0.020 0.000 2.491 26 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 26 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 26 G C 1.695 176.606 174.900 0.019 0.000 1.180 26 G CA 0.777 45.883 45.100 0.011 0.000 0.774 26 G HN 0.293 nan 8.290 nan 0.000 0.562 27 F N 1.624 121.530 119.950 -0.074 0.000 2.134 27 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 27 F C 2.577 178.307 175.800 -0.116 0.000 1.097 27 F CA 1.990 59.943 58.000 -0.078 0.000 1.264 27 F CB -0.308 38.658 39.000 -0.057 0.000 1.001 27 F HN 0.138 nan 8.300 nan 0.000 0.479 28 K N 0.028 120.350 120.400 -0.131 0.000 2.000 28 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 28 K C 1.963 178.289 176.600 -0.457 0.000 1.053 28 K CA 2.220 58.336 56.287 -0.285 0.000 0.946 28 K CB -0.485 31.901 32.500 -0.191 0.000 0.723 28 K HN 0.221 nan 8.250 nan 0.000 0.446 29 L N 1.051 122.000 121.223 -0.457 0.000 2.127 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 29 L C 2.282 178.876 176.870 -0.459 0.000 1.089 29 L CA 1.165 55.642 54.840 -0.603 0.000 0.757 29 L CB -0.898 40.899 42.059 -0.436 0.000 0.899 29 L HN 0.222 nan 8.230 nan 0.000 0.434 30 L N -0.828 120.192 121.223 -0.339 0.000 1.971 30 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 30 L C 2.636 179.305 176.870 -0.336 0.000 1.072 30 L CA 1.780 56.450 54.840 -0.284 0.000 0.758 30 L CB -1.311 40.581 42.059 -0.278 0.000 0.889 30 L HN 0.245 nan 8.230 nan 0.000 0.433 31 S N -0.612 114.787 115.700 -0.501 0.000 2.353 31 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 31 S C 1.877 176.300 174.600 -0.294 0.000 1.035 31 S CA 1.030 58.983 58.200 -0.411 0.000 1.025 31 S CB -0.475 62.434 63.200 -0.485 0.000 0.902 31 S HN 0.285 nan 8.310 nan 0.000 0.440 32 L N 0.706 121.693 121.223 -0.394 0.000 1.943 32 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 32 L C 1.371 178.133 176.870 -0.180 0.000 1.074 32 L CA 2.034 56.639 54.840 -0.393 0.000 0.759 32 L CB -0.977 40.619 42.059 -0.772 0.000 0.888 32 L HN 0.294 nan 8.230 nan 0.000 0.433 33 F N 1.441 121.310 119.950 -0.136 0.000 2.703 33 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 33 F C 1.179 176.933 175.800 -0.077 0.000 1.229 33 F CA -0.573 57.374 58.000 -0.089 0.000 1.430 33 F CB -1.293 37.657 39.000 -0.082 0.000 1.053 33 F HN 0.181 nan 8.300 nan 0.000 0.513 34 K N -0.115 120.317 120.400 0.053 0.000 3.100 34 K HA -0.259 4.061 4.320 -0.000 0.000 0.261 34 K C 1.237 177.846 176.600 0.016 0.000 0.920 34 K CA 0.156 56.449 56.287 0.009 0.000 0.683 34 K CB -1.757 30.755 32.500 0.020 0.000 1.349 34 K HN 0.452 nan 8.250 nan 0.000 0.473 35 L N 0.219 121.450 121.223 0.013 0.000 2.046 35 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 35 L C 2.645 179.509 176.870 -0.011 0.000 1.077 35 L CA 2.378 57.227 54.840 0.014 0.000 0.747 35 L CB -0.729 41.334 42.059 0.007 0.000 0.896 35 L HN 0.542 nan 8.230 nan 0.000 0.432 36 T N -3.469 111.067 114.554 -0.030 0.000 3.155 36 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 36 T C 0.846 175.538 174.700 -0.013 0.000 1.160 36 T CA 0.366 62.453 62.100 -0.022 0.000 1.075 36 T CB -0.357 68.495 68.868 -0.027 0.000 0.921 36 T HN 0.370 nan 8.240 nan 0.000 0.533 37 E N 2.514 122.708 120.200 -0.011 0.000 2.325 37 E HA 0.231 4.581 4.350 -0.000 0.000 0.295 37 E C 0.173 176.771 176.600 -0.003 0.000 1.461 37 E CA -0.349 56.048 56.400 -0.006 0.000 1.698 37 E CB -0.003 29.695 29.700 -0.004 0.000 1.496 37 E HN 0.718 nan 8.360 nan 0.000 0.474 38 T N -3.444 111.107 114.554 -0.004 0.000 2.804 38 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 38 T C 0.185 174.882 174.700 -0.005 0.000 1.099 38 T CA -0.809 61.288 62.100 -0.004 0.000 1.011 38 T CB 1.574 70.438 68.868 -0.007 0.000 1.291 38 T HN -0.227 nan 8.240 nan 0.000 0.523 39 D N -0.265 120.132 120.400 -0.005 0.000 2.389 39 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 39 D C 0.507 176.802 176.300 -0.009 0.000 1.055 39 D CA 0.187 54.184 54.000 -0.005 0.000 0.856 39 D CB 0.224 41.022 40.800 -0.002 0.000 0.957 39 D HN 0.348 nan 8.370 nan 0.000 0.509 40 Q N 0.910 120.702 119.800 -0.013 0.000 2.432 40 Q HA 0.112 4.452 4.340 -0.000 0.000 0.264 40 Q C 0.472 176.457 176.000 -0.025 0.000 1.035 40 Q CA 0.311 56.101 55.803 -0.022 0.000 0.908 40 Q CB 0.762 29.482 28.738 -0.030 0.000 1.280 40 Q HN 0.165 nan 8.270 nan 0.000 0.455 41 R N 1.559 122.040 120.500 -0.031 0.000 2.449 41 R HA 0.300 4.640 4.340 -0.000 0.000 0.296 41 R C -0.065 176.212 176.300 -0.038 0.000 1.047 41 R CA 0.193 56.274 56.100 -0.031 0.000 1.018 41 R CB 0.088 30.367 30.300 -0.035 0.000 0.962 41 R HN 0.431 nan 8.270 nan 0.000 0.428 42 I N 1.529 122.082 120.570 -0.029 0.000 2.545 42 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 42 I C -0.255 175.848 176.117 -0.023 0.000 1.040 42 I CA -0.565 60.717 61.300 -0.031 0.000 1.068 42 I CB 2.567 40.553 38.000 -0.023 0.000 1.251 42 I HN 0.495 nan 8.210 nan 0.000 0.424 43 T N 6.640 121.178 114.554 -0.028 0.000 2.812 43 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 43 T C -0.454 174.236 174.700 -0.017 0.000 0.990 43 T CA -0.352 61.735 62.100 -0.021 0.000 0.960 43 T CB 1.231 70.084 68.868 -0.026 0.000 0.948 43 T HN 0.240 nan 8.240 nan 0.000 0.438 44 I N 1.993 122.559 120.570 -0.006 0.000 2.499 44 I HA 0.583 4.753 4.170 -0.000 0.000 0.288 44 I C 0.457 176.575 176.117 0.002 0.000 1.048 44 I CA -0.754 60.546 61.300 0.002 0.000 1.062 44 I CB 2.133 40.146 38.000 0.021 0.000 1.238 44 I HN 0.744 nan 8.210 nan 0.000 0.426 45 G N 6.973 115.771 108.800 -0.003 0.000 2.368 45 G HA2 0.741 4.701 3.960 -0.000 0.000 0.320 45 G HA3 0.741 4.701 3.960 -0.000 0.000 0.320 45 G C -0.895 174.006 174.900 0.002 0.000 1.158 45 G CA -0.471 44.627 45.100 -0.004 0.000 0.912 45 G HN 0.428 nan 8.290 nan 0.000 0.456 46 L N 2.495 123.719 121.223 0.002 0.000 2.313 46 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 46 L C 0.048 176.917 176.870 -0.002 0.000 1.013 46 L CA -0.984 53.859 54.840 0.004 0.000 0.816 46 L CB 1.640 43.700 42.059 0.001 0.000 1.236 46 L HN 0.565 nan 8.230 nan 0.000 0.419 47 N N 1.562 120.264 118.700 0.004 0.000 2.926 47 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 47 N C -0.537 174.976 175.510 0.004 0.000 1.100 47 N CA 0.569 53.621 53.050 0.004 0.000 0.777 47 N CB -1.316 37.168 38.487 -0.004 0.000 1.112 47 N HN 0.486 nan 8.380 nan 0.000 0.552 48 L N 1.547 122.773 121.223 0.005 0.000 2.485 48 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 48 L C -1.297 175.580 176.870 0.013 0.000 1.207 48 L CA -1.031 53.812 54.840 0.005 0.000 0.855 48 L CB -0.036 42.023 42.059 -0.001 0.000 1.114 48 L HN -0.092 nan 8.230 nan 0.000 0.485 49 P HA -0.019 nan 4.420 nan 0.000 0.269 49 P C -0.625 176.691 177.300 0.028 0.000 1.215 49 P CA -0.172 62.940 63.100 0.018 0.000 0.780 49 P CB 1.129 32.838 31.700 0.014 0.000 0.898 50 S N 0.883 116.606 115.700 0.039 0.000 2.609 50 S HA 0.438 4.908 4.470 -0.000 0.000 0.250 50 S C 1.328 175.963 174.600 0.057 0.000 1.112 50 S CA -0.178 58.060 58.200 0.062 0.000 1.102 50 S CB -0.078 63.176 63.200 0.090 0.000 1.124 50 S HN 0.537 nan 8.310 nan 0.000 0.460 51 G N 3.856 112.688 108.800 0.052 0.000 2.491 51 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 51 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 51 G C 1.344 176.266 174.900 0.037 0.000 1.180 51 G CA 1.482 46.605 45.100 0.039 0.000 0.774 51 G HN 0.800 nan 8.290 nan 0.000 0.562 52 E N 1.248 121.481 120.200 0.055 0.000 2.054 52 E HA -0.291 4.059 4.350 -0.000 0.000 0.225 52 E C 2.450 179.047 176.600 -0.005 0.000 1.048 52 E CA 1.880 58.288 56.400 0.014 0.000 0.899 52 E CB -1.023 28.683 29.700 0.011 0.000 0.801 52 E HN 0.595 nan 8.360 nan 0.000 0.495 53 M N -0.649 118.965 119.600 0.023 0.000 2.034 53 M HA 0.366 4.846 4.480 -0.000 0.000 0.213 53 M C 2.125 178.441 176.300 0.027 0.000 1.322 53 M CA 1.525 56.836 55.300 0.018 0.000 1.072 53 M CB -0.410 32.212 32.600 0.037 0.000 0.971 53 M HN 0.255 nan 8.290 nan 0.000 0.442 54 G N -0.514 108.308 108.800 0.037 0.000 2.610 54 G HA2 0.325 4.285 3.960 -0.000 0.000 0.171 54 G HA3 0.325 4.285 3.960 -0.000 0.000 0.171 54 G C -0.309 174.610 174.900 0.032 0.000 1.281 54 G CA -0.296 44.822 45.100 0.029 0.000 0.691 54 G HN 0.300 nan 8.290 nan 0.000 0.691 55 R N 0.858 121.378 120.500 0.033 0.000 2.670 55 R HA 0.630 4.970 4.340 -0.000 0.000 0.289 55 R C -0.754 175.571 176.300 0.042 0.000 0.965 55 R CA -0.623 55.496 56.100 0.032 0.000 0.899 55 R CB 1.535 31.849 30.300 0.022 0.000 1.173 55 R HN 0.455 nan 8.270 nan 0.000 0.456 56 K N 1.241 121.666 120.400 0.042 0.000 2.482 56 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 56 K C -1.241 175.376 176.600 0.027 0.000 0.969 56 K CA -1.025 55.291 56.287 0.048 0.000 0.842 56 K CB 1.951 34.495 32.500 0.075 0.000 1.359 56 K HN 0.269 nan 8.250 nan 0.000 0.441 57 D N 0.779 121.195 120.400 0.027 0.000 2.384 57 D HA 0.569 5.209 4.640 -0.000 0.000 0.250 57 D C -1.132 175.166 176.300 -0.003 0.000 1.029 57 D CA -0.402 53.607 54.000 0.014 0.000 0.990 57 D CB 1.582 42.396 40.800 0.023 0.000 1.175 57 D HN 0.377 nan 8.370 nan 0.000 0.532 58 L N 0.860 122.076 121.223 -0.012 0.000 2.565 58 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 58 L C -1.906 174.949 176.870 -0.025 0.000 0.932 58 L CA -0.373 54.447 54.840 -0.032 0.000 0.878 58 L CB 1.383 43.410 42.059 -0.052 0.000 1.333 58 L HN 0.395 nan 8.230 nan 0.000 0.409 59 I N 3.771 124.323 120.570 -0.030 0.000 2.545 59 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 59 I C -0.705 175.386 176.117 -0.044 0.000 1.040 59 I CA -0.686 60.597 61.300 -0.028 0.000 1.068 59 I CB 2.235 40.223 38.000 -0.019 0.000 1.251 59 I HN 0.522 nan 8.210 nan 0.000 0.424 60 K N 6.580 126.950 120.400 -0.049 0.000 2.463 60 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 60 K C -1.489 175.065 176.600 -0.076 0.000 0.942 60 K CA -0.533 55.711 56.287 -0.071 0.000 0.814 60 K CB 2.198 34.655 32.500 -0.071 0.000 1.122 60 K HN 0.316 nan 8.250 nan 0.000 0.425 61 I N 1.456 121.965 120.570 -0.102 0.000 2.378 61 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 61 I C 0.145 176.173 176.117 -0.149 0.000 0.992 61 I CA -0.550 60.687 61.300 -0.104 0.000 1.154 61 I CB 1.467 39.412 38.000 -0.093 0.000 1.315 61 I HN 0.459 nan 8.210 nan 0.000 0.448 62 E N 5.128 125.255 120.200 -0.120 0.000 2.331 62 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 62 E C -0.117 176.408 176.600 -0.125 0.000 1.036 62 E CA -0.244 56.075 56.400 -0.135 0.000 0.864 62 E CB 0.449 30.089 29.700 -0.100 0.000 1.035 62 E HN 0.533 nan 8.360 nan 0.000 0.408 63 N N 1.318 119.934 118.700 -0.140 0.000 2.708 63 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 63 N C -1.126 174.362 175.510 -0.036 0.000 1.097 63 N CA 1.250 54.266 53.050 -0.057 0.000 0.710 63 N CB -1.071 37.409 38.487 -0.013 0.000 1.032 63 N HN 0.346 nan 8.380 nan 0.000 0.551 64 T N 0.067 114.513 114.554 -0.180 0.000 2.916 64 T HA 0.677 5.027 4.350 -0.000 0.000 0.298 64 T C -0.476 174.051 174.700 -0.288 0.000 1.031 64 T CA -0.422 61.619 62.100 -0.099 0.000 0.993 64 T CB 1.465 70.286 68.868 -0.078 0.000 1.045 64 T HN 0.042 nan 8.240 nan 0.000 0.454 65 F N 0.968 120.901 119.950 -0.028 0.000 2.598 65 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 65 F C -0.149 175.626 175.800 -0.041 0.000 1.057 65 F CA -1.215 56.767 58.000 -0.030 0.000 0.957 65 F CB 1.348 40.331 39.000 -0.028 0.000 1.278 65 F HN 0.206 nan 8.300 nan 0.000 0.484 66 L N 0.907 122.221 121.223 0.153 0.000 2.375 66 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 66 L C 0.574 177.462 176.870 0.030 0.000 1.058 66 L CA -0.481 54.380 54.840 0.035 0.000 0.803 66 L CB 1.672 43.727 42.059 -0.007 0.000 1.212 66 L HN 0.738 nan 8.230 nan 0.000 0.451 67 S N 0.442 116.119 115.700 -0.038 0.000 2.330 67 S HA -0.118 4.352 4.470 -0.000 0.000 0.204 67 S C 0.990 175.575 174.600 -0.024 0.000 1.444 67 S CA 0.377 58.553 58.200 -0.039 0.000 1.682 67 S CB 0.109 63.264 63.200 -0.074 0.000 0.487 67 S HN 0.836 nan 8.310 nan 0.000 0.381 68 E N -0.237 119.944 120.200 -0.032 0.000 2.571 68 E HA 0.008 4.358 4.350 -0.000 0.000 0.204 68 E C 1.174 177.761 176.600 -0.021 0.000 0.851 68 E CA 0.122 56.512 56.400 -0.018 0.000 1.358 68 E CB -0.115 29.577 29.700 -0.013 0.000 1.327 68 E HN 0.352 nan 8.360 nan 0.000 0.665 69 D N 1.143 121.525 120.400 -0.030 0.000 2.120 69 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 69 D C 1.933 178.203 176.300 -0.050 0.000 0.972 69 D CA 1.076 55.062 54.000 -0.024 0.000 0.837 69 D CB 0.003 40.793 40.800 -0.016 0.000 0.989 69 D HN 0.168 nan 8.370 nan 0.000 0.469 70 Q N -0.111 119.618 119.800 -0.119 0.000 2.217 70 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 70 Q C 1.861 177.740 176.000 -0.202 0.000 0.988 70 Q CA 1.461 57.100 55.803 -0.274 0.000 0.878 70 Q CB 0.154 28.664 28.738 -0.380 0.000 0.909 70 Q HN 0.220 nan 8.270 nan 0.000 0.424 71 V N 0.437 120.298 119.914 -0.088 0.000 2.871 71 V HA -0.137 3.982 4.120 -0.000 0.000 0.256 71 V C 1.339 177.455 176.094 0.037 0.000 1.082 71 V CA 1.554 63.848 62.300 -0.010 0.000 1.105 71 V CB -0.251 31.574 31.823 0.004 0.000 0.713 71 V HN 0.310 nan 8.190 nan 0.000 0.473 72 D N -0.339 120.078 120.400 0.028 0.000 2.262 72 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 72 D C 1.963 178.311 176.300 0.080 0.000 0.964 72 D CA 0.396 54.423 54.000 0.046 0.000 0.875 72 D CB -0.004 40.811 40.800 0.025 0.000 0.996 72 D HN 0.412 nan 8.370 nan 0.000 0.497 73 Q N 0.847 120.701 119.800 0.091 0.000 2.576 73 Q HA -0.044 4.295 4.340 -0.000 0.000 0.219 73 Q C 1.354 177.565 176.000 0.351 0.000 0.976 73 Q CA 0.176 56.085 55.803 0.178 0.000 0.977 73 Q CB -0.078 28.753 28.738 0.155 0.000 0.988 73 Q HN 0.275 nan 8.270 nan 0.000 0.555 74 L N -1.708 119.681 121.223 0.277 0.000 2.749 74 L HA 0.335 4.675 4.340 -0.000 0.000 0.242 74 L C 1.718 178.734 176.870 0.245 0.000 1.103 74 L CA 0.547 55.596 54.840 0.349 0.000 0.906 74 L CB 0.108 42.333 42.059 0.277 0.000 1.228 74 L HN 0.151 nan 8.230 nan 0.000 0.517 75 A N 0.038 122.941 122.820 0.139 0.000 2.172 75 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 75 A C 2.008 179.590 177.584 -0.003 0.000 1.154 75 A CA 0.927 53.001 52.037 0.061 0.000 0.701 75 A CB -0.441 18.572 19.000 0.022 0.000 0.789 75 A HN 0.458 nan 8.150 nan 0.000 0.465 76 L N -1.940 119.275 121.223 -0.013 0.000 2.007 76 L HA -0.160 4.179 4.340 -0.000 0.000 0.205 76 L C 2.466 179.198 176.870 -0.231 0.000 1.073 76 L CA 1.857 56.536 54.840 -0.268 0.000 0.744 76 L CB -0.634 41.122 42.059 -0.504 0.000 0.898 76 L HN 0.645 nan 8.230 nan 0.000 0.435 77 Y N -0.821 119.492 120.300 0.021 0.000 2.389 77 Y HA 0.252 4.802 4.550 -0.000 0.000 0.292 77 Y C 1.383 177.304 175.900 0.035 0.000 1.117 77 Y CA 0.122 58.243 58.100 0.036 0.000 1.195 77 Y CB -0.038 38.423 38.460 0.002 0.000 1.076 77 Y HN 0.045 nan 8.280 nan 0.000 0.548 78 A N 1.182 124.147 122.820 0.240 0.000 2.923 78 A HA 0.405 4.725 4.320 -0.000 0.000 0.343 78 A C -2.246 175.404 177.584 0.110 0.000 1.199 78 A CA -1.399 50.728 52.037 0.148 0.000 0.878 78 A CB -0.090 18.988 19.000 0.131 0.000 1.104 78 A HN 0.048 nan 8.150 nan 0.000 0.483 79 P HA -0.198 nan 4.420 nan 0.000 0.212 79 P C 1.104 178.432 177.300 0.047 0.000 1.180 79 P CA 1.237 64.364 63.100 0.044 0.000 0.902 79 P CB 0.044 31.756 31.700 0.020 0.000 0.778 80 Q N -0.554 119.272 119.800 0.043 0.000 2.265 80 Q HA 0.404 4.744 4.340 -0.000 0.000 0.217 80 Q C 0.235 176.273 176.000 0.064 0.000 0.916 80 Q CA -0.376 55.445 55.803 0.030 0.000 0.948 80 Q CB -0.449 28.288 28.738 -0.002 0.000 1.020 80 Q HN 0.007 nan 8.270 nan 0.000 0.462 81 A N 1.529 124.407 122.820 0.096 0.000 2.366 81 A HA 0.408 4.728 4.320 -0.000 0.000 0.249 81 A C 0.325 177.990 177.584 0.134 0.000 1.084 81 A CA 0.152 52.271 52.037 0.136 0.000 0.794 81 A CB 0.524 19.592 19.000 0.114 0.000 1.034 81 A HN 0.467 nan 8.150 nan 0.000 0.491 82 T N -1.058 113.596 114.554 0.166 0.000 2.840 82 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 82 T C -0.836 173.912 174.700 0.079 0.000 0.991 82 T CA -0.609 61.572 62.100 0.136 0.000 0.964 82 T CB 0.888 69.883 68.868 0.211 0.000 0.954 82 T HN 0.539 nan 8.240 nan 0.000 0.438 83 V N 4.758 124.710 119.914 0.063 0.000 2.333 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.274 83 V C -0.045 176.073 176.094 0.040 0.000 1.028 83 V CA -0.918 61.408 62.300 0.043 0.000 0.851 83 V CB 0.677 32.529 31.823 0.048 0.000 1.000 83 V HN 0.862 nan 8.190 nan 0.000 0.456 84 N N 4.824 123.536 118.700 0.020 0.000 2.422 84 N HA 0.370 5.110 4.740 -0.000 0.000 0.266 84 N C -0.188 175.334 175.510 0.021 0.000 1.007 84 N CA -0.443 52.621 53.050 0.023 0.000 0.941 84 N CB 1.804 40.295 38.487 0.007 0.000 1.115 84 N HN 0.520 nan 8.380 nan 0.000 0.492 85 R N 2.243 122.788 120.500 0.074 0.000 2.234 85 R HA 0.428 4.768 4.340 -0.000 0.000 0.324 85 R C -0.120 176.246 176.300 0.110 0.000 1.054 85 R CA -0.102 56.088 56.100 0.149 0.000 0.912 85 R CB 0.850 31.317 30.300 0.279 0.000 1.030 85 R HN 0.468 nan 8.270 nan 0.000 0.455 86 I N 2.490 123.090 120.570 0.050 0.000 2.406 86 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 86 I C -0.636 175.517 176.117 0.060 0.000 0.999 86 I CA -0.642 60.672 61.300 0.023 0.000 1.124 86 I CB 1.916 39.881 38.000 -0.057 0.000 1.289 86 I HN 0.466 nan 8.210 nan 0.000 0.441 87 D N 5.639 126.084 120.400 0.075 0.000 2.649 87 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 87 D C -0.109 176.230 176.300 0.065 0.000 1.112 87 D CA -0.376 53.670 54.000 0.075 0.000 0.850 87 D CB 1.314 42.175 40.800 0.101 0.000 1.399 87 D HN 0.461 nan 8.370 nan 0.000 0.503 88 N N 3.384 122.115 118.700 0.051 0.000 2.686 88 N HA -0.308 4.432 4.740 -0.000 0.000 0.261 88 N C -0.466 175.225 175.510 0.301 0.000 1.001 88 N CA 1.232 54.380 53.050 0.164 0.000 0.764 88 N CB -1.494 37.096 38.487 0.171 0.000 0.898 88 N HN 0.629 nan 8.380 nan 0.000 0.544 89 Y N -3.385 116.923 120.300 0.014 0.000 4.916 89 Y HA -0.340 4.210 4.550 -0.000 0.000 0.247 89 Y C 0.430 176.336 175.900 0.010 0.000 0.962 89 Y CA 1.522 59.627 58.100 0.007 0.000 1.933 89 Y CB -1.409 37.054 38.460 0.006 0.000 1.451 89 Y HN 0.480 nan 8.280 nan 0.000 0.539 90 E N 0.557 120.840 120.200 0.139 0.000 2.145 90 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 90 E C -0.473 176.166 176.600 0.064 0.000 0.906 90 E CA -0.745 55.710 56.400 0.093 0.000 0.761 90 E CB 2.159 31.910 29.700 0.084 0.000 1.116 90 E HN 0.072 nan 8.360 nan 0.000 0.408 91 V N 5.774 125.719 119.914 0.051 0.000 2.442 91 V HA -0.050 4.070 4.120 -0.000 0.000 0.272 91 V C 0.722 176.847 176.094 0.051 0.000 0.989 91 V CA 0.595 62.922 62.300 0.045 0.000 1.123 91 V CB 0.000 31.846 31.823 0.037 0.000 1.008 91 V HN 0.579 nan 8.190 nan 0.000 0.469 92 V N 4.223 124.174 119.914 0.061 0.000 3.621 92 V HA 0.715 4.835 4.120 -0.000 0.000 0.285 92 V C 0.790 176.917 176.094 0.055 0.000 1.346 92 V CA 0.619 62.953 62.300 0.056 0.000 1.104 92 V CB -0.495 31.364 31.823 0.060 0.000 0.913 92 V HN 1.101 nan 8.190 nan 0.000 0.432 93 G N -0.019 108.818 108.800 0.062 0.000 2.742 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.296 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.296 93 G C -1.526 173.408 174.900 0.057 0.000 1.436 93 G CA -0.819 44.316 45.100 0.059 0.000 0.928 93 G HN 0.113 nan 8.290 nan 0.000 0.520 94 K N 1.234 121.664 120.400 0.049 0.000 2.723 94 K HA 0.461 4.781 4.320 -0.000 0.000 0.229 94 K C 0.074 176.702 176.600 0.046 0.000 1.022 94 K CA -0.454 55.862 56.287 0.049 0.000 1.045 94 K CB 0.798 33.325 32.500 0.046 0.000 1.227 94 K HN 0.685 nan 8.250 nan 0.000 0.516 95 S N 1.867 117.597 115.700 0.050 0.000 2.672 95 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 95 S C -0.285 174.344 174.600 0.048 0.000 1.207 95 S CA -0.887 57.340 58.200 0.045 0.000 1.002 95 S CB 1.964 65.192 63.200 0.047 0.000 0.998 95 S HN 0.554 nan 8.310 nan 0.000 0.542 96 R N 0.398 120.923 120.500 0.041 0.000 2.686 96 R HA 0.606 4.946 4.340 -0.000 0.000 0.283 96 R C -3.266 173.058 176.300 0.040 0.000 0.978 96 R CA -1.870 54.256 56.100 0.043 0.000 0.897 96 R CB 1.255 31.576 30.300 0.035 0.000 1.192 96 R HN 0.454 nan 8.270 nan 0.000 0.457 97 P HA 0.214 nan 4.420 nan 0.000 0.281 97 P C -1.269 176.050 177.300 0.031 0.000 1.286 97 P CA -0.339 62.788 63.100 0.045 0.000 0.772 97 P CB 1.280 33.019 31.700 0.066 0.000 0.862 98 S N 3.199 118.912 115.700 0.023 0.000 2.509 98 S HA 0.482 4.952 4.470 -0.000 0.000 0.297 98 S C 0.071 174.677 174.600 0.009 0.000 1.118 98 S CA -1.049 57.158 58.200 0.012 0.000 1.074 98 S CB 0.715 63.921 63.200 0.009 0.000 1.038 98 S HN 0.232 nan 8.310 nan 0.000 0.498 99 L N 2.954 124.176 121.223 -0.002 0.000 2.540 99 L HA 0.227 4.567 4.340 -0.000 0.000 0.276 99 L C -1.820 175.050 176.870 0.001 0.000 1.212 99 L CA -1.279 53.555 54.840 -0.009 0.000 0.893 99 L CB -0.237 41.806 42.059 -0.027 0.000 1.138 99 L HN 0.537 nan 8.230 nan 0.000 0.491 100 P HA 0.145 nan 4.420 nan 0.000 0.277 100 P C 0.090 177.398 177.300 0.014 0.000 1.271 100 P CA -0.537 62.571 63.100 0.014 0.000 0.795 100 P CB 0.666 32.380 31.700 0.024 0.000 1.101 101 E N -0.219 119.991 120.200 0.016 0.000 2.072 101 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 101 E C 0.678 177.296 176.600 0.030 0.000 0.982 101 E CA 0.996 57.406 56.400 0.016 0.000 0.803 101 E CB -0.019 29.688 29.700 0.010 0.000 0.755 101 E HN 0.442 nan 8.360 nan 0.000 0.453 102 R N -0.045 120.478 120.500 0.039 0.000 2.795 102 R HA 0.599 4.938 4.340 -0.000 0.000 0.268 102 R C -1.154 175.194 176.300 0.081 0.000 1.041 102 R CA -0.766 55.374 56.100 0.066 0.000 0.927 102 R CB 1.082 31.415 30.300 0.055 0.000 1.235 102 R HN -0.116 nan 8.270 nan 0.000 0.463 103 I N 1.120 121.767 120.570 0.128 0.000 2.466 103 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 103 I C -1.064 175.163 176.117 0.183 0.000 1.026 103 I CA -0.980 60.402 61.300 0.137 0.000 1.078 103 I CB 2.197 40.273 38.000 0.126 0.000 1.249 103 I HN 0.459 nan 8.210 nan 0.000 0.429 104 D N 5.200 125.683 120.400 0.140 0.000 2.299 104 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 104 D C 0.462 176.849 176.300 0.144 0.000 0.982 104 D CA -0.373 53.713 54.000 0.143 0.000 0.924 104 D CB 1.865 42.719 40.800 0.090 0.000 1.238 104 D HN 0.597 nan 8.370 nan 0.000 0.484 105 N N -0.662 118.131 118.700 0.155 0.000 2.805 105 N HA -0.188 4.552 4.740 -0.000 0.000 0.216 105 N C 1.133 176.727 175.510 0.140 0.000 0.930 105 N CA 1.169 54.299 53.050 0.133 0.000 1.376 105 N CB -0.663 37.883 38.487 0.098 0.000 0.939 105 N HN 0.246 nan 8.380 nan 0.000 0.583 106 V N 1.281 121.285 119.914 0.151 0.000 2.825 106 V HA 0.174 4.294 4.120 -0.000 0.000 0.246 106 V C 1.331 177.491 176.094 0.111 0.000 1.068 106 V CA 0.875 63.255 62.300 0.133 0.000 1.088 106 V CB 0.127 32.044 31.823 0.157 0.000 0.733 106 V HN 0.120 nan 8.190 nan 0.000 0.468 107 L N 0.272 121.561 121.223 0.109 0.000 2.365 107 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 107 L C -0.508 176.435 176.870 0.122 0.000 1.033 107 L CA -0.731 54.109 54.840 0.000 0.000 0.802 107 L CB 1.705 43.582 42.059 -0.304 0.000 1.267 107 L HN 0.047 nan 8.230 nan 0.000 0.457 108 V N -1.332 118.613 119.914 0.051 0.000 2.531 108 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 108 V C -0.245 175.986 176.094 0.229 0.000 1.034 108 V CA -0.994 61.430 62.300 0.206 0.000 0.865 108 V CB 1.317 33.220 31.823 0.133 0.000 0.995 108 V HN 0.933 nan 8.190 nan 0.000 0.424 109 C N 8.499 128.096 119.300 0.494 0.000 2.592 109 C HA 0.339 4.799 4.460 -0.000 0.000 0.408 109 C C -0.442 174.595 174.990 0.078 0.000 1.436 109 C CA -0.121 59.100 59.018 0.338 0.000 1.595 109 C CB 0.236 28.121 27.740 0.241 0.000 2.487 109 C HN 0.936 nan 8.230 nan 0.000 0.610 110 P HA -0.053 nan 4.420 nan 0.000 0.226 110 P C 0.052 177.283 177.300 -0.116 0.000 1.153 110 P CA 0.843 63.747 63.100 -0.326 0.000 0.777 110 P CB -0.235 31.066 31.700 -0.665 0.000 0.794 111 N N 0.373 119.062 118.700 -0.020 0.000 2.406 111 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 111 N C 1.103 176.761 175.510 0.247 0.000 1.203 111 N CA 0.265 53.431 53.050 0.194 0.000 0.945 111 N CB 0.194 38.862 38.487 0.303 0.000 1.165 111 N HN -0.088 nan 8.380 nan 0.000 0.485 112 S N 2.732 118.553 115.700 0.202 0.000 2.447 112 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 112 S C 1.276 176.018 174.600 0.236 0.000 1.006 112 S CA 0.859 59.192 58.200 0.222 0.000 0.957 112 S CB -0.216 63.041 63.200 0.095 0.000 0.773 112 S HN 0.655 nan 8.310 nan 0.000 0.507 113 N N 0.325 119.111 118.700 0.144 0.000 2.270 113 N HA 0.159 4.899 4.740 -0.000 0.000 0.198 113 N C 0.072 175.597 175.510 0.026 0.000 1.117 113 N CA -0.214 52.888 53.050 0.087 0.000 0.845 113 N CB 0.070 38.596 38.487 0.065 0.000 0.980 113 N HN 0.536 nan 8.380 nan 0.000 0.486 114 C N 0.175 119.454 119.300 -0.035 0.000 2.657 114 C HA 0.107 4.567 4.460 -0.000 0.000 0.420 114 C C 2.224 177.058 174.990 -0.259 0.000 1.323 114 C CA -0.631 58.286 59.018 -0.169 0.000 1.894 114 C CB -0.949 26.629 27.740 -0.270 0.000 2.681 114 C HN 0.520 nan 8.230 nan 0.000 0.613 115 I N 4.522 124.972 120.570 -0.200 0.000 2.493 115 I HA -0.096 4.074 4.170 -0.000 0.000 0.254 115 I C 2.515 178.439 176.117 -0.322 0.000 1.160 115 I CA 2.276 63.446 61.300 -0.217 0.000 1.445 115 I CB -0.197 37.675 38.000 -0.213 0.000 1.086 115 I HN 0.935 nan 8.210 nan 0.000 0.433 116 S N -0.122 115.314 115.700 -0.440 0.000 2.374 116 S HA -0.303 4.167 4.470 -0.000 0.000 0.227 116 S C 2.113 176.602 174.600 -0.186 0.000 1.037 116 S CA 1.573 59.528 58.200 -0.407 0.000 1.024 116 S CB -0.954 62.081 63.200 -0.275 0.000 0.861 116 S HN 0.550 nan 8.310 nan 0.000 0.456 117 H N 2.528 121.562 119.070 -0.061 0.000 2.289 117 H HA 0.030 4.586 4.556 -0.000 0.000 0.296 117 H C 2.694 177.997 175.328 -0.043 0.000 1.091 117 H CA 1.595 57.623 56.048 -0.033 0.000 1.274 117 H CB -1.293 28.459 29.762 -0.016 0.000 1.364 117 H HN 0.628 nan 8.280 nan 0.000 0.490 118 A N 1.346 124.203 122.820 0.062 0.000 2.015 118 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 118 A C 1.007 178.583 177.584 -0.014 0.000 1.163 118 A CA 0.796 52.844 52.037 0.019 0.000 0.646 118 A CB 0.141 19.142 19.000 0.001 0.000 0.806 118 A HN 0.265 nan 8.150 nan 0.000 0.448 119 E N -0.871 119.297 120.200 -0.053 0.000 2.235 119 E HA 0.364 4.714 4.350 -0.000 0.000 0.265 119 E C -2.623 173.945 176.600 -0.054 0.000 0.940 119 E CA -2.393 53.967 56.400 -0.066 0.000 0.819 119 E CB 0.332 29.964 29.700 -0.113 0.000 1.206 119 E HN -0.090 nan 8.360 nan 0.000 0.409 120 P HA -0.001 nan 4.420 nan 0.000 0.235 120 P C -0.697 176.595 177.300 -0.013 0.000 1.670 120 P CA 0.333 63.424 63.100 -0.015 0.000 1.017 120 P CB -0.361 31.334 31.700 -0.008 0.000 1.945 121 V N -2.521 117.380 119.914 -0.022 0.000 2.888 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 121 V C -0.168 175.956 176.094 0.050 0.000 1.114 121 V CA -0.942 61.362 62.300 0.006 0.000 0.940 121 V CB 2.171 33.952 31.823 -0.070 0.000 1.021 121 V HN -0.039 nan 8.190 nan 0.000 0.426 122 S N 2.972 118.731 115.700 0.098 0.000 2.565 122 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 122 S C 0.652 175.360 174.600 0.179 0.000 1.326 122 S CA 0.019 58.291 58.200 0.119 0.000 1.045 122 S CB 1.073 64.334 63.200 0.102 0.000 0.918 122 S HN 1.495 nan 8.310 nan 0.000 0.505 123 S N 1.737 117.550 115.700 0.189 0.000 2.596 123 S HA 0.547 5.017 4.470 -0.000 0.000 0.260 123 S C 0.051 174.753 174.600 0.171 0.000 1.336 123 S CA -0.506 57.827 58.200 0.222 0.000 0.993 123 S CB 0.857 64.274 63.200 0.362 0.000 0.923 123 S HN 0.830 nan 8.310 nan 0.000 0.567 124 S N 0.386 116.090 115.700 0.006 0.000 2.586 124 S HA 0.571 5.041 4.470 -0.000 0.000 0.296 124 S C -1.771 172.673 174.600 -0.260 0.000 1.120 124 S CA -0.878 57.316 58.200 -0.010 0.000 0.927 124 S CB -0.155 62.987 63.200 -0.097 0.000 1.114 124 S HN 0.630 nan 8.310 nan 0.000 0.453 125 F N 2.253 122.220 119.950 0.028 0.000 2.576 125 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 125 F C 0.471 176.283 175.800 0.020 0.000 1.078 125 F CA -0.820 57.203 58.000 0.039 0.000 0.921 125 F CB 2.157 41.201 39.000 0.074 0.000 1.232 125 F HN 0.758 nan 8.300 nan 0.000 0.459 126 A N 1.598 124.528 122.820 0.184 0.000 2.309 126 A HA 0.750 5.069 4.320 -0.000 0.000 0.298 126 A C -1.060 176.592 177.584 0.112 0.000 1.165 126 A CA -0.579 51.519 52.037 0.102 0.000 0.821 126 A CB 0.744 19.771 19.000 0.045 0.000 1.102 126 A HN 0.538 nan 8.150 nan 0.000 0.500 127 V N 3.645 123.601 119.914 0.069 0.000 2.357 127 V HA 0.623 4.743 4.120 -0.000 0.000 0.284 127 V C 0.109 176.216 176.094 0.023 0.000 1.018 127 V CA -0.529 61.797 62.300 0.044 0.000 0.841 127 V CB 0.838 32.675 31.823 0.023 0.000 0.991 127 V HN 1.032 nan 8.190 nan 0.000 0.437 128 R N 2.576 123.088 120.500 0.020 0.000 2.574 128 R HA 0.711 5.051 4.340 -0.000 0.000 0.288 128 R C -0.921 175.381 176.300 0.003 0.000 1.004 128 R CA -1.071 55.034 56.100 0.009 0.000 0.895 128 R CB 1.802 32.109 30.300 0.011 0.000 1.191 128 R HN 0.407 nan 8.270 nan 0.000 0.444 129 K N 2.897 123.294 120.400 -0.005 0.000 2.379 129 K HA 0.177 4.497 4.320 -0.000 0.000 0.284 129 K C -0.545 176.059 176.600 0.005 0.000 1.044 129 K CA 0.123 56.406 56.287 -0.007 0.000 0.974 129 K CB 0.671 33.164 32.500 -0.012 0.000 0.962 129 K HN 0.635 nan 8.250 nan 0.000 0.474 130 R N 2.372 122.881 120.500 0.016 0.000 2.843 130 R HA 0.463 4.803 4.340 -0.000 0.000 0.232 130 R C 1.054 177.366 176.300 0.020 0.000 1.305 130 R CA -0.301 55.811 56.100 0.020 0.000 1.096 130 R CB 0.657 30.974 30.300 0.030 0.000 1.455 130 R HN 0.746 nan 8.270 nan 0.000 0.520 131 A N 1.099 123.929 122.820 0.018 0.000 1.848 131 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 131 A C 1.399 178.997 177.584 0.023 0.000 1.220 131 A CA 2.217 54.264 52.037 0.016 0.000 0.645 131 A CB -0.676 18.332 19.000 0.013 0.000 0.842 131 A HN 0.684 nan 8.150 nan 0.000 0.451 132 N N -0.262 118.455 118.700 0.029 0.000 2.392 132 N HA 0.130 4.870 4.740 -0.000 0.000 0.177 132 N C -0.118 175.431 175.510 0.065 0.000 1.066 132 N CA 1.058 54.130 53.050 0.036 0.000 0.895 132 N CB 0.103 38.606 38.487 0.027 0.000 0.988 132 N HN 0.806 nan 8.380 nan 0.000 0.457 133 D N -1.056 119.394 120.400 0.084 0.000 2.989 133 D HA 0.358 4.998 4.640 -0.000 0.000 0.284 133 D C -0.742 175.638 176.300 0.133 0.000 1.212 133 D CA -0.633 53.471 54.000 0.175 0.000 1.055 133 D CB 0.871 41.772 40.800 0.169 0.000 1.351 133 D HN -0.177 nan 8.370 nan 0.000 0.611 134 I N 0.281 120.982 120.570 0.217 0.000 2.418 134 I HA 0.583 4.753 4.170 -0.000 0.000 0.287 134 I C -0.395 175.801 176.117 0.131 0.000 1.008 134 I CA -1.164 60.162 61.300 0.043 0.000 1.104 134 I CB 1.760 39.597 38.000 -0.272 0.000 1.264 134 I HN 0.550 nan 8.210 nan 0.000 0.438 135 A N 7.864 130.730 122.820 0.076 0.000 2.331 135 A HA 0.762 5.082 4.320 -0.000 0.000 0.283 135 A C -0.592 177.055 177.584 0.104 0.000 1.142 135 A CA -0.272 51.818 52.037 0.088 0.000 0.812 135 A CB 0.394 19.425 19.000 0.052 0.000 1.074 135 A HN 0.713 nan 8.150 nan 0.000 0.497 136 L N 2.754 124.076 121.223 0.165 0.000 2.343 136 L HA 0.443 4.782 4.340 -0.000 0.000 0.278 136 L C 0.139 177.221 176.870 0.355 0.000 0.996 136 L CA -0.365 54.622 54.840 0.245 0.000 0.831 136 L CB 1.616 43.790 42.059 0.192 0.000 1.232 136 L HN 0.723 nan 8.230 nan 0.000 0.413 137 K N 3.146 123.710 120.400 0.273 0.000 2.293 137 K HA 0.298 4.618 4.320 -0.000 0.000 0.267 137 K C -0.561 176.124 176.600 0.142 0.000 1.010 137 K CA -0.516 55.878 56.287 0.178 0.000 0.875 137 K CB 1.495 34.026 32.500 0.051 0.000 1.106 137 K HN 0.725 nan 8.250 nan 0.000 0.450 138 C N 5.194 124.544 119.300 0.084 0.000 2.632 138 C HA 0.114 4.574 4.460 -0.000 0.000 0.415 138 C C 1.787 176.601 174.990 -0.294 0.000 1.332 138 C CA -0.131 58.666 59.018 -0.369 0.000 1.874 138 C CB -0.257 27.323 27.740 -0.268 0.000 2.596 138 C HN 1.107 nan 8.230 nan 0.000 0.590 139 K N 2.948 123.082 120.400 -0.444 0.000 2.218 139 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 139 K C 0.607 176.917 176.600 -0.483 0.000 1.046 139 K CA 2.158 58.164 56.287 -0.469 0.000 0.933 139 K CB -0.070 32.038 32.500 -0.654 0.000 0.728 139 K HN 0.914 nan 8.250 nan 0.000 0.454 140 Y N -0.578 119.623 120.300 -0.166 0.000 2.259 140 Y HA -0.061 4.489 4.550 -0.000 0.000 0.285 140 Y C 2.581 178.433 175.900 -0.080 0.000 1.130 140 Y CA 0.704 58.735 58.100 -0.116 0.000 1.144 140 Y CB -0.667 37.714 38.460 -0.133 0.000 1.093 140 Y HN 0.289 nan 8.280 nan 0.000 0.507 141 C N 0.258 119.619 119.300 0.101 0.000 2.522 141 C HA 0.167 4.627 4.460 -0.000 0.000 0.271 141 C C 0.955 175.966 174.990 0.035 0.000 1.425 141 C CA 0.174 59.232 59.018 0.067 0.000 1.751 141 C CB -1.370 26.421 27.740 0.086 0.000 1.775 141 C HN 0.713 nan 8.230 nan 0.000 0.557 142 E N -0.234 119.969 120.200 0.005 0.000 3.680 142 E HA -0.234 4.115 4.350 -0.000 0.000 0.309 142 E C -0.165 176.408 176.600 -0.045 0.000 0.793 142 E CA 1.066 57.451 56.400 -0.026 0.000 1.083 142 E CB -1.277 28.406 29.700 -0.028 0.000 1.548 142 E HN 0.796 nan 8.360 nan 0.000 0.456 143 K N 1.128 121.500 120.400 -0.046 0.000 2.168 143 K HA 0.340 4.660 4.320 -0.000 0.000 0.258 143 K C 0.214 176.575 176.600 -0.398 0.000 1.010 143 K CA 0.126 56.279 56.287 -0.222 0.000 0.929 143 K CB 0.715 33.070 32.500 -0.243 0.000 0.998 143 K HN 0.058 nan 8.250 nan 0.000 0.479 144 E N 1.079 120.924 120.200 -0.593 0.000 2.212 144 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 144 E C -1.273 174.885 176.600 -0.737 0.000 0.902 144 E CA -0.589 55.538 56.400 -0.455 0.000 0.779 144 E CB 1.064 30.659 29.700 -0.175 0.000 1.172 144 E HN 0.255 nan 8.360 nan 0.000 0.409 145 F N 0.061 120.066 119.950 0.091 0.000 2.603 145 F HA 0.317 4.844 4.527 -0.000 0.000 0.317 145 F C 0.539 176.365 175.800 0.044 0.000 1.066 145 F CA -0.989 57.048 58.000 0.062 0.000 0.941 145 F CB 1.686 40.727 39.000 0.068 0.000 1.291 145 F HN 0.218 nan 8.300 nan 0.000 0.472 146 S N 0.639 116.465 115.700 0.209 0.000 2.576 146 S HA 0.044 4.513 4.470 -0.000 0.000 0.276 146 S C 1.314 175.958 174.600 0.073 0.000 1.339 146 S CA -0.458 57.806 58.200 0.107 0.000 1.039 146 S CB 0.253 63.463 63.200 0.017 0.000 0.902 146 S HN 0.817 nan 8.310 nan 0.000 0.516 147 H N 4.046 123.109 119.070 -0.011 0.000 2.457 147 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 147 H C 1.158 176.429 175.328 -0.095 0.000 1.064 147 H CA 1.361 57.359 56.048 -0.085 0.000 1.330 147 H CB -0.563 29.119 29.762 -0.132 0.000 1.395 147 H HN 0.568 nan 8.280 nan 0.000 0.541 148 N N 1.517 119.874 118.700 -0.571 0.000 2.069 148 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 148 N C 2.240 177.649 175.510 -0.168 0.000 1.031 148 N CA 1.527 54.357 53.050 -0.368 0.000 0.852 148 N CB -0.762 37.531 38.487 -0.323 0.000 1.018 148 N HN 0.251 nan 8.380 nan 0.000 0.423 149 V N 1.105 120.953 119.914 -0.110 0.000 2.392 149 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 149 V C 1.118 177.148 176.094 -0.107 0.000 1.059 149 V CA 0.807 63.069 62.300 -0.063 0.000 1.051 149 V CB -0.510 31.325 31.823 0.020 0.000 0.658 149 V HN 0.035 nan 8.190 nan 0.000 0.455 150 V N 2.637 122.473 119.914 -0.129 0.000 2.479 150 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 150 V C 0.197 176.207 176.094 -0.141 0.000 1.031 150 V CA 0.131 62.317 62.300 -0.190 0.000 1.038 150 V CB 0.499 32.162 31.823 -0.267 0.000 0.981 150 V HN 0.239 nan 8.190 nan 0.000 0.478 151 L N 4.056 125.208 121.223 -0.119 0.000 2.416 151 L HA 0.842 5.182 4.340 -0.000 0.000 0.263 151 L C 0.412 177.254 176.870 -0.046 0.000 1.065 151 L CA -0.591 54.212 54.840 -0.063 0.000 0.798 151 L CB 1.131 43.160 42.059 -0.050 0.000 1.267 151 L HN 0.678 nan 8.230 nan 0.000 0.467 152 A N 0.915 123.732 122.820 -0.005 0.000 2.355 152 A HA 0.818 5.138 4.320 -0.000 0.000 0.324 152 A C -0.820 176.775 177.584 0.019 0.000 1.117 152 A CA -0.468 51.581 52.037 0.020 0.000 0.785 152 A CB 1.468 20.506 19.000 0.063 0.000 1.254 152 A HN 0.757 nan 8.150 nan 0.000 0.453 153 N N 0.000 118.722 118.700 0.037 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.072 53.050 0.037 0.000 0.885 153 N CB 0.000 38.508 38.487 0.034 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667