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 3qed_1_D DATA FIRST_RESID 21 DATA SEQUENCE AXAISDPQAE NPIFTDVFTA DPAALVHKGR VYLYAGRDEA PDNTTFFVXN DATA SEQUENCE EWLVYSSDDX ANWEAHGPGL RAKDFTWAKG DAWASQVIER NGKFYWYVTV DATA SEQUENCE RHDDTKPGFA IGVAVGDSPI GPFKDALGKA LITNDXTTDT PIDWDDIDPS DATA SEQUENCE VFIDDDGQAY LFWGNTRPRY AKLKKNXVEL DGPIRAIEGL PEFTEAIWVH DATA SEQUENCE KYQDNYYLSY AXGFPEKIGY AXGKSIKGPW VYKGILNEVA GNTPTNHQAI DATA SEQUENCE IEFNNKHYFI YHTGAGRPDG GQYRRSVSID ELFYNPDGTI KRIVXTTEGV DATA SEQUENCE APNKS 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.583 177.584 -0.002 0.000 1.274 21 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 21 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 24 I N 2.408 122.977 120.570 -0.002 0.000 2.556 24 I HA 0.382 4.551 4.170 -0.000 0.000 0.284 24 I C 0.992 177.108 176.117 -0.001 0.000 1.114 24 I CA 0.792 62.091 61.300 -0.002 0.000 1.418 24 I CB 1.221 39.220 38.000 -0.002 0.000 1.394 24 I HN 0.850 nan 8.210 nan 0.000 0.552 25 S N 3.681 119.380 115.700 -0.001 0.000 2.806 25 S HA 0.331 4.801 4.470 -0.000 0.000 0.306 25 S C -0.807 173.794 174.600 0.003 0.000 1.167 25 S CA -1.046 57.154 58.200 0.001 0.000 0.847 25 S CB 1.521 64.721 63.200 -0.000 0.000 1.216 25 S HN 0.558 nan 8.310 nan 0.000 0.532 26 D N 1.589 121.992 120.400 0.005 0.000 2.451 26 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 26 D C -1.510 174.796 176.300 0.009 0.000 1.204 26 D CA -1.409 52.598 54.000 0.011 0.000 0.896 26 D CB 0.907 41.714 40.800 0.012 0.000 1.136 26 D HN 0.241 nan 8.370 nan 0.000 0.499 27 P HA -0.060 nan 4.420 nan 0.000 0.229 27 P C 0.411 177.710 177.300 -0.001 0.000 1.160 27 P CA 0.791 63.895 63.100 0.006 0.000 0.777 27 P CB 0.076 31.786 31.700 0.016 0.000 0.814 28 Q N -1.750 118.060 119.800 0.017 0.000 2.188 28 Q HA 0.452 4.792 4.340 -0.000 0.000 0.212 28 Q C 1.503 177.495 176.000 -0.013 0.000 0.846 28 Q CA -0.019 55.781 55.803 -0.006 0.000 0.989 28 Q CB -0.013 28.771 28.738 0.077 0.000 1.114 28 Q HN 0.008 nan 8.270 nan 0.000 0.488 29 A N 1.761 124.576 122.820 -0.008 0.000 1.877 29 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 29 A C 0.826 178.398 177.584 -0.021 0.000 1.186 29 A CA 1.127 53.161 52.037 -0.005 0.000 0.620 29 A CB 0.027 19.026 19.000 -0.002 0.000 0.822 29 A HN 0.441 nan 8.150 nan 0.000 0.443 30 E N -0.373 119.802 120.200 -0.042 0.000 2.320 30 E HA 0.298 4.648 4.350 -0.000 0.000 0.264 30 E C -1.236 175.307 176.600 -0.095 0.000 0.923 30 E CA -1.212 55.159 56.400 -0.048 0.000 0.796 30 E CB 0.581 30.264 29.700 -0.029 0.000 1.262 30 E HN 0.203 nan 8.360 nan 0.000 0.428 31 N N 2.439 121.084 118.700 -0.092 0.000 2.492 31 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 31 N C -2.292 173.154 175.510 -0.107 0.000 1.202 31 N CA -0.909 52.058 53.050 -0.138 0.000 0.926 31 N CB 0.068 38.494 38.487 -0.102 0.000 1.078 31 N HN 0.218 nan 8.380 nan 0.000 0.454 32 P HA 0.222 nan 4.420 nan 0.000 0.277 32 P C 0.999 178.112 177.300 -0.311 0.000 1.240 32 P CA -0.440 62.519 63.100 -0.235 0.000 0.798 32 P CB 0.758 32.360 31.700 -0.163 0.000 0.979 33 I N -2.715 117.521 120.570 -0.556 0.000 2.703 33 I HA 0.164 4.333 4.170 -0.000 0.000 0.259 33 I C -0.098 175.652 176.117 -0.612 0.000 1.151 33 I CA 0.663 61.563 61.300 -0.667 0.000 1.470 33 I CB -0.300 37.155 38.000 -0.909 0.000 1.112 33 I HN -0.086 nan 8.210 nan 0.000 0.437 34 F N 2.522 122.298 119.950 -0.291 0.000 2.415 34 F HA 0.406 4.933 4.527 -0.000 0.000 0.348 34 F C 1.233 176.922 175.800 -0.186 0.000 1.119 34 F CA -1.234 56.614 58.000 -0.253 0.000 1.069 34 F CB 1.307 40.082 39.000 -0.374 0.000 1.124 34 F HN -0.056 nan 8.300 nan 0.000 0.472 35 T N -3.738 110.834 114.554 0.030 0.000 3.040 35 T HA 0.158 4.508 4.350 -0.000 0.000 0.266 35 T C 0.437 175.069 174.700 -0.112 0.000 1.005 35 T CA -0.095 61.964 62.100 -0.068 0.000 0.906 35 T CB 0.014 68.853 68.868 -0.049 0.000 1.082 35 T HN 0.359 nan 8.240 nan 0.000 0.531 36 D N 1.530 121.883 120.400 -0.078 0.000 2.417 36 D HA 0.250 4.890 4.640 -0.000 0.000 0.207 36 D C 0.715 176.919 176.300 -0.161 0.000 1.075 36 D CA 0.418 54.358 54.000 -0.100 0.000 0.851 36 D CB 1.616 42.393 40.800 -0.037 0.000 0.976 36 D HN 0.534 nan 8.370 nan 0.000 0.505 37 V N -2.490 117.312 119.914 -0.187 0.000 3.216 37 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 37 V C -1.199 174.739 176.094 -0.259 0.000 1.286 37 V CA -1.231 60.941 62.300 -0.213 0.000 1.048 37 V CB 1.595 33.395 31.823 -0.038 0.000 1.081 37 V HN -0.267 nan 8.190 nan 0.000 0.442 38 F N 1.717 121.683 119.950 0.027 0.000 2.411 38 F HA 0.697 5.224 4.527 -0.000 0.000 0.350 38 F C 1.021 176.831 175.800 0.016 0.000 1.114 38 F CA -0.135 57.870 58.000 0.008 0.000 1.135 38 F CB 1.629 40.623 39.000 -0.011 0.000 1.120 38 F HN 0.759 nan 8.300 nan 0.000 0.495 39 T N 0.860 115.533 114.554 0.197 0.000 2.829 39 T HA 0.932 5.282 4.350 -0.000 0.000 0.280 39 T C -0.447 174.296 174.700 0.071 0.000 0.999 39 T CA -0.815 61.368 62.100 0.137 0.000 0.983 39 T CB 1.883 70.840 68.868 0.148 0.000 0.968 39 T HN 0.781 nan 8.240 nan 0.000 0.446 40 A N 1.646 124.503 122.820 0.061 0.000 2.583 40 A HA 0.738 5.058 4.320 -0.000 0.000 0.289 40 A C -0.983 176.676 177.584 0.125 0.000 1.151 40 A CA -0.974 51.078 52.037 0.026 0.000 0.695 40 A CB 0.645 19.498 19.000 -0.244 0.000 1.290 40 A HN 0.814 nan 8.150 nan 0.000 0.419 41 D N -0.129 120.399 120.400 0.212 0.000 2.735 41 D HA -0.108 4.531 4.640 -0.000 0.000 0.235 41 D C -2.303 174.007 176.300 0.018 0.000 1.175 41 D CA 1.176 55.029 54.000 -0.245 0.000 0.683 41 D CB -1.578 38.964 40.800 -0.430 0.000 1.008 41 D HN 0.403 nan 8.370 nan 0.000 0.416 42 P HA 0.427 nan 4.420 nan 0.000 0.274 42 P C -0.752 176.615 177.300 0.112 0.000 1.231 42 P CA -0.281 62.867 63.100 0.081 0.000 0.790 42 P CB 1.460 33.128 31.700 -0.052 0.000 0.951 43 A N 1.028 123.964 122.820 0.193 0.000 2.539 43 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 43 A C -1.286 176.492 177.584 0.323 0.000 1.073 43 A CA -0.499 51.705 52.037 0.279 0.000 0.700 43 A CB 1.739 20.982 19.000 0.404 0.000 1.296 43 A HN 0.653 nan 8.150 nan 0.000 0.405 44 A N 0.948 123.993 122.820 0.375 0.000 2.594 44 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 44 A C -1.071 176.791 177.584 0.464 0.000 1.105 44 A CA -0.375 51.890 52.037 0.381 0.000 0.694 44 A CB 1.312 20.432 19.000 0.200 0.000 1.291 44 A HN 2.167 nan 8.150 nan 0.000 0.410 45 L N -1.262 120.224 121.223 0.440 0.000 2.491 45 L HA 0.934 5.274 4.340 -0.000 0.000 0.254 45 L C -1.625 175.481 176.870 0.393 0.000 1.048 45 L CA -0.885 54.205 54.840 0.417 0.000 0.855 45 L CB 1.160 43.470 42.059 0.418 0.000 1.466 45 L HN 0.470 nan 8.230 nan 0.000 0.409 46 V N 0.915 121.060 119.914 0.386 0.000 2.513 46 V HA 0.555 4.675 4.120 -0.000 0.000 0.299 46 V C -1.069 175.312 176.094 0.478 0.000 1.035 46 V CA -0.255 62.283 62.300 0.396 0.000 0.889 46 V CB 1.333 33.397 31.823 0.402 0.000 0.988 46 V HN 0.973 nan 8.190 nan 0.000 0.440 47 H N 3.286 122.592 119.070 0.393 0.000 3.096 47 H HA 0.394 4.950 4.556 -0.000 0.000 0.335 47 H C -0.231 175.285 175.328 0.314 0.000 0.990 47 H CA -0.789 55.473 56.048 0.355 0.000 1.393 47 H CB 0.877 30.879 29.762 0.401 0.000 1.742 47 H HN 0.630 nan 8.280 nan 0.000 0.501 48 K N 4.226 124.507 120.400 -0.198 0.000 3.451 48 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 48 K C 0.932 177.560 176.600 0.046 0.000 0.944 48 K CA 1.045 57.240 56.287 -0.153 0.000 0.734 48 K CB -1.478 30.827 32.500 -0.325 0.000 1.437 48 K HN 1.213 nan 8.250 nan 0.000 0.454 49 G N -0.394 108.486 108.800 0.134 0.000 2.184 49 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 49 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 49 G C 0.027 175.101 174.900 0.289 0.000 0.975 49 G CA 0.725 45.937 45.100 0.186 0.000 0.642 49 G HN 0.430 nan 8.290 nan 0.000 0.536 50 R N -0.451 120.185 120.500 0.228 0.000 2.637 50 R HA 0.599 4.939 4.340 -0.000 0.000 0.291 50 R C -0.169 176.085 176.300 -0.077 0.000 0.963 50 R CA -0.794 55.317 56.100 0.019 0.000 0.901 50 R CB 2.327 32.566 30.300 -0.102 0.000 1.160 50 R HN 0.071 nan 8.270 nan 0.000 0.457 51 V N 3.268 122.918 119.914 -0.441 0.000 2.546 51 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 51 V C -0.762 175.165 176.094 -0.278 0.000 1.050 51 V CA -0.313 61.776 62.300 -0.353 0.000 0.981 51 V CB 0.594 32.074 31.823 -0.572 0.000 0.990 51 V HN 0.576 nan 8.190 nan 0.000 0.474 52 Y N 4.399 124.738 120.300 0.065 0.000 2.341 52 Y HA 0.621 5.171 4.550 -0.000 0.000 0.338 52 Y C -0.112 175.711 175.900 -0.128 0.000 0.965 52 Y CA -0.475 57.611 58.100 -0.023 0.000 1.108 52 Y CB 1.839 40.250 38.460 -0.082 0.000 1.180 52 Y HN 0.479 nan 8.280 nan 0.000 0.458 53 L N 4.805 125.961 121.223 -0.111 0.000 2.341 53 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 53 L C -1.741 174.927 176.870 -0.335 0.000 1.005 53 L CA -0.798 53.961 54.840 -0.135 0.000 0.818 53 L CB 1.165 43.133 42.059 -0.151 0.000 1.259 53 L HN 0.634 nan 8.230 nan 0.000 0.418 54 Y N 3.492 123.864 120.300 0.120 0.000 2.393 54 Y HA 0.765 5.315 4.550 -0.000 0.000 0.341 54 Y C 0.128 176.184 175.900 0.260 0.000 0.988 54 Y CA -0.644 57.556 58.100 0.166 0.000 1.078 54 Y CB 2.133 40.562 38.460 -0.053 0.000 1.203 54 Y HN 0.606 nan 8.280 nan 0.000 0.453 55 A N 1.364 124.484 122.820 0.499 0.000 2.549 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 55 A C -0.321 177.564 177.584 0.502 0.000 1.061 55 A CA -0.497 51.787 52.037 0.412 0.000 0.690 55 A CB 0.923 20.077 19.000 0.256 0.000 1.287 55 A HN 0.917 nan 8.150 nan 0.000 0.402 56 G N 0.405 109.455 108.800 0.416 0.000 2.467 56 G HA2 0.487 4.446 3.960 -0.000 0.000 0.257 56 G HA3 0.487 4.446 3.960 -0.000 0.000 0.257 56 G C -0.002 174.946 174.900 0.081 0.000 1.227 56 G CA -0.437 44.767 45.100 0.174 0.000 0.835 56 G HN 0.816 nan 8.290 nan 0.000 0.556 57 R N 1.761 122.260 120.500 -0.001 0.000 2.229 57 R HA 0.154 4.494 4.340 -0.000 0.000 0.332 57 R C -1.139 175.183 176.300 0.037 0.000 0.989 57 R CA -0.683 55.444 56.100 0.046 0.000 0.842 57 R CB 0.672 30.994 30.300 0.037 0.000 1.119 57 R HN 0.375 nan 8.270 nan 0.000 0.456 58 D N 3.902 124.359 120.400 0.096 0.000 2.338 58 D HA 0.025 4.665 4.640 -0.000 0.000 0.255 58 D C 0.153 176.532 176.300 0.132 0.000 1.237 58 D CA 0.434 54.489 54.000 0.092 0.000 0.883 58 D CB 1.213 42.050 40.800 0.061 0.000 1.087 58 D HN 0.572 nan 8.370 nan 0.000 0.485 59 E N 0.781 121.029 120.200 0.081 0.000 2.476 59 E HA 0.165 4.515 4.350 -0.000 0.000 0.196 59 E C 0.264 176.903 176.600 0.064 0.000 1.029 59 E CA -0.314 56.134 56.400 0.079 0.000 0.896 59 E CB 0.738 30.463 29.700 0.042 0.000 1.012 59 E HN 0.395 nan 8.360 nan 0.000 0.475 60 A N 2.768 125.613 122.820 0.042 0.000 2.498 60 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 60 A C -1.224 176.375 177.584 0.026 0.000 1.068 60 A CA -0.943 51.105 52.037 0.018 0.000 0.766 60 A CB 0.108 19.104 19.000 -0.007 0.000 1.003 60 A HN -0.015 nan 8.150 nan 0.000 0.497 61 P HA -0.027 nan 4.420 nan 0.000 0.221 61 P C -0.142 177.172 177.300 0.022 0.000 1.150 61 P CA 1.545 64.665 63.100 0.034 0.000 0.800 61 P CB -0.044 31.673 31.700 0.028 0.000 0.787 62 D N -2.210 118.200 120.400 0.016 0.000 2.895 62 D HA 0.168 4.808 4.640 -0.000 0.000 0.320 62 D C -0.057 176.258 176.300 0.025 0.000 1.249 62 D CA -0.724 53.281 54.000 0.009 0.000 0.997 62 D CB -0.396 40.417 40.800 0.023 0.000 1.430 62 D HN -0.354 nan 8.370 nan 0.000 0.558 63 N N -1.380 117.320 118.700 -0.000 0.000 2.338 63 N HA 0.151 4.891 4.740 -0.000 0.000 0.251 63 N C 0.117 175.631 175.510 0.006 0.000 1.199 63 N CA 0.311 53.329 53.050 -0.054 0.000 0.879 63 N CB 0.878 39.228 38.487 -0.229 0.000 1.159 63 N HN 0.623 nan 8.380 nan 0.000 0.514 64 T N -4.699 109.947 114.554 0.153 0.000 2.975 64 T HA 0.115 4.465 4.350 -0.000 0.000 0.257 64 T C 1.382 176.208 174.700 0.210 0.000 1.003 64 T CA 0.222 62.404 62.100 0.137 0.000 0.932 64 T CB 0.330 69.232 68.868 0.057 0.000 1.087 64 T HN -0.062 nan 8.240 nan 0.000 0.512 65 T N 0.294 114.973 114.554 0.209 0.000 3.535 65 T HA 0.560 4.910 4.350 -0.000 0.000 0.223 65 T C -0.377 174.260 174.700 -0.106 0.000 0.933 65 T CA 0.058 62.193 62.100 0.058 0.000 1.445 65 T CB 0.007 68.878 68.868 0.005 0.000 1.286 65 T HN 0.283 nan 8.240 nan 0.000 0.436 66 F N -0.428 119.006 119.950 -0.860 0.000 2.900 66 F HA 0.475 5.002 4.527 -0.000 0.000 0.321 66 F C -1.903 173.134 175.800 -1.271 0.000 1.160 66 F CA -2.728 54.366 58.000 -1.510 0.000 0.890 66 F CB 0.689 39.345 39.000 -0.573 0.000 1.334 66 F HN 0.120 nan 8.300 nan 0.000 0.459 67 F N 2.947 122.155 119.950 -1.236 0.000 2.578 67 F HA 0.453 4.980 4.527 -0.000 0.000 0.376 67 F C 0.433 176.154 175.800 -0.132 0.000 1.085 67 F CA 0.032 57.701 58.000 -0.552 0.000 1.260 67 F CB -0.262 38.398 39.000 -0.566 0.000 1.095 67 F HN 0.113 nan 8.300 nan 0.000 0.573 71 E N -0.043 119.924 120.200 -0.389 0.000 2.367 71 E HA 0.392 4.742 4.350 -0.000 0.000 0.273 71 E C -1.143 175.236 176.600 -0.368 0.000 0.903 71 E CA -0.817 55.380 56.400 -0.337 0.000 0.764 71 E CB 1.909 31.549 29.700 -0.100 0.000 1.252 71 E HN -0.048 nan 8.360 nan 0.000 0.446 72 W N 2.323 123.646 121.300 0.039 0.000 2.551 72 W HA 0.456 5.116 4.660 -0.000 0.000 0.330 72 W C -0.227 176.424 176.519 0.221 0.000 1.063 72 W CA -0.808 56.636 57.345 0.165 0.000 1.222 72 W CB 1.403 31.007 29.460 0.240 0.000 1.349 72 W HN 0.371 nan 8.180 nan 0.000 0.536 73 L N 1.844 123.329 121.223 0.436 0.000 2.365 73 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 73 L C -0.200 176.820 176.870 0.249 0.000 1.033 73 L CA -1.207 53.773 54.840 0.233 0.000 0.802 73 L CB 1.281 43.387 42.059 0.077 0.000 1.267 73 L HN -0.027 nan 8.230 nan 0.000 0.457 74 V N 0.487 120.381 119.914 -0.033 0.000 2.577 74 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 74 V C -1.282 174.666 176.094 -0.243 0.000 1.042 74 V CA -0.652 61.607 62.300 -0.068 0.000 0.872 74 V CB 1.701 33.557 31.823 0.056 0.000 0.998 74 V HN 0.451 nan 8.190 nan 0.000 0.423 75 Y N 1.723 121.980 120.300 -0.072 0.000 2.536 75 Y HA 0.773 5.323 4.550 -0.000 0.000 0.347 75 Y C 0.388 176.423 175.900 0.226 0.000 1.000 75 Y CA -0.711 57.406 58.100 0.028 0.000 1.051 75 Y CB 2.575 40.880 38.460 -0.260 0.000 1.259 75 Y HN 0.692 nan 8.280 nan 0.000 0.468 76 S N 0.419 116.377 115.700 0.429 0.000 2.588 76 S HA 0.878 5.348 4.470 -0.000 0.000 0.275 76 S C -1.030 173.459 174.600 -0.185 0.000 1.130 76 S CA -0.703 57.512 58.200 0.024 0.000 0.855 76 S CB 2.112 65.120 63.200 -0.320 0.000 1.116 76 S HN 0.686 nan 8.310 nan 0.000 0.472 77 S N -0.397 114.933 115.700 -0.617 0.000 2.588 77 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 77 S C -0.979 173.273 174.600 -0.581 0.000 1.157 77 S CA -0.539 57.162 58.200 -0.832 0.000 0.824 77 S CB 1.650 63.745 63.200 -1.841 0.000 1.126 77 S HN 0.723 nan 8.310 nan 0.000 0.464 78 D N 0.904 121.067 120.400 -0.395 0.000 2.490 78 D HA 0.164 4.804 4.640 -0.000 0.000 0.244 78 D C 0.060 176.363 176.300 0.005 0.000 0.979 78 D CA 0.955 54.881 54.000 -0.124 0.000 0.924 78 D CB -0.088 40.663 40.800 -0.082 0.000 1.075 78 D HN 0.739 nan 8.370 nan 0.000 0.488 82 N N -0.210 118.329 118.700 -0.269 0.000 2.425 82 N HA 0.548 5.288 4.740 -0.000 0.000 0.268 82 N C -1.316 173.992 175.510 -0.335 0.000 0.991 82 N CA 0.213 53.170 53.050 -0.156 0.000 0.931 82 N CB 0.638 39.063 38.487 -0.104 0.000 1.130 82 N HN 0.512 nan 8.380 nan 0.000 0.493 83 W N 0.561 121.878 121.300 0.027 0.000 2.632 83 W HA 0.394 5.054 4.660 -0.000 0.000 0.328 83 W C 0.412 176.950 176.519 0.032 0.000 1.044 83 W CA -0.738 56.645 57.345 0.064 0.000 1.225 83 W CB 1.175 30.784 29.460 0.249 0.000 1.396 83 W HN 0.300 nan 8.180 nan 0.000 0.499 84 E N 1.495 121.796 120.200 0.167 0.000 2.231 84 E HA 0.635 4.985 4.350 -0.000 0.000 0.277 84 E C -0.806 175.709 176.600 -0.141 0.000 0.999 84 E CA -0.596 55.778 56.400 -0.043 0.000 0.827 84 E CB 1.325 30.909 29.700 -0.193 0.000 1.101 84 E HN 0.510 nan 8.360 nan 0.000 0.393 85 A N 4.636 127.301 122.820 -0.258 0.000 2.253 85 A HA 0.249 4.569 4.320 -0.000 0.000 0.316 85 A C -0.162 177.128 177.584 -0.491 0.000 1.327 85 A CA -0.493 51.291 52.037 -0.421 0.000 0.917 85 A CB 0.267 19.107 19.000 -0.266 0.000 1.162 85 A HN 0.755 nan 8.150 nan 0.000 0.535 86 H N 2.691 121.575 119.070 -0.310 0.000 2.553 86 H HA 0.226 4.782 4.556 -0.000 0.000 0.265 86 H C 1.545 176.775 175.328 -0.164 0.000 0.964 86 H CA 0.898 56.846 56.048 -0.168 0.000 1.156 86 H CB 0.419 30.132 29.762 -0.082 0.000 1.411 86 H HN 1.165 nan 8.280 nan 0.000 0.558 87 G N 1.672 110.357 108.800 -0.192 0.000 2.698 87 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 87 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 87 G C -2.551 172.343 174.900 -0.010 0.000 1.352 87 G CA -0.974 44.054 45.100 -0.119 0.000 0.879 87 G HN 0.095 nan 8.290 nan 0.000 0.567 88 P HA 0.291 nan 4.420 nan 0.000 0.262 88 P C 1.013 178.426 177.300 0.188 0.000 1.199 88 P CA 0.960 64.129 63.100 0.115 0.000 0.763 88 P CB 0.631 32.372 31.700 0.069 0.000 0.790 89 G N 2.906 111.906 108.800 0.333 0.000 2.492 89 G HA2 0.187 4.147 3.960 -0.000 0.000 0.214 89 G HA3 0.187 4.147 3.960 -0.000 0.000 0.214 89 G C -0.103 175.018 174.900 0.368 0.000 1.147 89 G CA 0.536 45.919 45.100 0.470 0.000 0.809 89 G HN 0.473 nan 8.290 nan 0.000 0.533 90 L N -1.086 120.251 121.223 0.189 0.000 2.582 90 L HA 0.689 5.029 4.340 -0.000 0.000 0.257 90 L C -1.426 175.566 176.870 0.203 0.000 0.974 90 L CA -1.007 53.853 54.840 0.034 0.000 0.851 90 L CB 2.042 43.811 42.059 -0.483 0.000 1.424 90 L HN -0.006 nan 8.230 nan 0.000 0.412 91 R N 1.891 122.477 120.500 0.144 0.000 2.750 91 R HA 0.737 5.077 4.340 -0.000 0.000 0.281 91 R C 0.536 176.923 176.300 0.144 0.000 0.972 91 R CA -0.189 55.944 56.100 0.054 0.000 0.912 91 R CB 1.951 32.238 30.300 -0.023 0.000 1.187 91 R HN 0.874 nan 8.270 nan 0.000 0.464 92 A N 2.210 124.998 122.820 -0.052 0.000 1.917 92 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 92 A C 1.455 179.082 177.584 0.073 0.000 1.182 92 A CA 1.611 53.670 52.037 0.038 0.000 0.633 92 A CB -0.187 18.712 19.000 -0.169 0.000 0.819 92 A HN 0.655 nan 8.150 nan 0.000 0.448 93 K N -0.264 120.114 120.400 -0.037 0.000 2.525 93 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 93 K C 0.603 177.140 176.600 -0.105 0.000 1.029 93 K CA 0.561 56.798 56.287 -0.082 0.000 1.029 93 K CB 0.011 32.458 32.500 -0.088 0.000 0.814 93 K HN 0.345 nan 8.250 nan 0.000 0.503 94 D N 0.272 120.604 120.400 -0.113 0.000 2.351 94 D HA -0.108 4.531 4.640 -0.000 0.000 0.216 94 D C -0.312 175.700 176.300 -0.480 0.000 0.968 94 D CA 0.938 54.779 54.000 -0.266 0.000 0.899 94 D CB 0.019 40.632 40.800 -0.312 0.000 0.907 94 D HN 0.093 nan 8.370 nan 0.000 0.514 95 F N 0.089 119.840 119.950 -0.330 0.000 2.385 95 F HA 0.155 4.682 4.527 -0.000 0.000 0.360 95 F C 1.836 177.260 175.800 -0.626 0.000 1.122 95 F CA -0.655 56.977 58.000 -0.612 0.000 1.090 95 F CB 1.440 39.765 39.000 -1.125 0.000 1.150 95 F HN -0.279 nan 8.300 nan 0.000 0.472 96 T N -1.274 113.113 114.554 -0.278 0.000 3.085 96 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 96 T C 1.129 175.782 174.700 -0.078 0.000 1.127 96 T CA 0.343 62.370 62.100 -0.122 0.000 1.103 96 T CB -0.201 68.669 68.868 0.003 0.000 0.921 96 T HN 0.783 nan 8.240 nan 0.000 0.510 97 W N 1.333 122.609 121.300 -0.040 0.000 3.316 97 W HA 0.736 5.396 4.660 -0.000 0.000 0.327 97 W C 0.021 176.312 176.519 -0.381 0.000 1.232 97 W CA -0.873 56.361 57.345 -0.185 0.000 1.805 97 W CB -0.455 28.885 29.460 -0.201 0.000 1.090 97 W HN 0.314 nan 8.180 nan 0.000 0.654 98 A N 1.611 124.137 122.820 -0.491 0.000 2.337 98 A HA 0.408 4.728 4.320 -0.000 0.000 0.329 98 A C 0.973 178.406 177.584 -0.252 0.000 1.146 98 A CA -0.644 51.126 52.037 -0.445 0.000 0.800 98 A CB 1.833 20.424 19.000 -0.682 0.000 1.220 98 A HN 0.070 nan 8.150 nan 0.000 0.472 99 K N 0.690 120.972 120.400 -0.197 0.000 2.062 99 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 99 K C 1.037 177.542 176.600 -0.158 0.000 1.051 99 K CA 1.427 57.623 56.287 -0.152 0.000 0.941 99 K CB 0.062 32.474 32.500 -0.147 0.000 0.719 99 K HN 1.064 nan 8.250 nan 0.000 0.440 100 G N -0.119 108.565 108.800 -0.194 0.000 2.441 100 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.222 100 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.222 100 G C -1.706 173.079 174.900 -0.192 0.000 1.254 100 G CA -0.405 44.593 45.100 -0.170 0.000 0.959 100 G HN 0.189 nan 8.290 nan 0.000 0.474 101 D N -0.424 119.884 120.400 -0.154 0.000 3.830 101 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 101 D C 0.598 176.838 176.300 -0.101 0.000 1.073 101 D CA 1.081 54.992 54.000 -0.147 0.000 1.116 101 D CB -1.122 39.463 40.800 -0.357 0.000 0.909 101 D HN 1.588 nan 8.370 nan 0.000 0.418 102 A N 2.120 124.829 122.820 -0.185 0.000 3.030 102 A HA 0.207 4.527 4.320 -0.000 0.000 0.273 102 A C 0.664 178.270 177.584 0.036 0.000 1.841 102 A CA -0.132 51.574 52.037 -0.552 0.000 1.479 102 A CB -0.103 17.991 19.000 -1.511 0.000 1.048 102 A HN 0.389 nan 8.150 nan 0.000 0.612 103 W N 0.831 122.227 121.300 0.161 0.000 1.678 103 W HA 0.514 5.174 4.660 0.000 0.000 0.534 103 W C 1.026 177.780 176.519 0.392 0.000 2.110 103 W CA -0.448 56.989 57.345 0.154 0.000 2.377 103 W CB -0.240 29.253 29.460 0.055 0.000 2.106 103 W HN 0.563 nan 8.180 nan 0.000 0.814 104 A N 0.986 124.075 122.820 0.450 0.000 2.388 104 A HA 0.525 4.845 4.320 -0.000 0.000 0.257 104 A C -0.103 177.728 177.584 0.412 0.000 1.095 104 A CA 0.320 52.564 52.037 0.344 0.000 0.791 104 A CB -0.053 19.077 19.000 0.216 0.000 1.029 104 A HN 0.500 nan 8.150 nan 0.000 0.489 105 S N 0.884 116.812 115.700 0.381 0.000 2.671 105 S HA 0.774 5.244 4.470 -0.000 0.000 0.277 105 S C -0.942 173.876 174.600 0.363 0.000 1.165 105 S CA -0.665 57.726 58.200 0.318 0.000 0.822 105 S CB 1.656 64.923 63.200 0.112 0.000 1.150 105 S HN 1.043 nan 8.310 nan 0.000 0.479 106 Q N 0.583 120.582 119.800 0.331 0.000 2.327 106 Q HA 0.564 4.904 4.340 -0.000 0.000 0.265 106 Q C -2.176 173.860 176.000 0.060 0.000 0.993 106 Q CA -0.689 55.257 55.803 0.237 0.000 0.885 106 Q CB 2.134 31.064 28.738 0.320 0.000 1.379 106 Q HN 0.740 nan 8.270 nan 0.000 0.408 107 V N 4.622 124.378 119.914 -0.264 0.000 2.532 107 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 107 V C -0.137 175.967 176.094 0.017 0.000 1.041 107 V CA -0.574 61.484 62.300 -0.404 0.000 0.926 107 V CB 1.623 32.715 31.823 -1.218 0.000 0.992 107 V HN 0.776 nan 8.190 nan 0.000 0.457 108 I N 2.102 122.773 120.570 0.167 0.000 2.752 108 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 108 I C -0.578 175.653 176.117 0.190 0.000 1.219 108 I CA -0.489 60.942 61.300 0.218 0.000 1.030 108 I CB 2.481 40.615 38.000 0.224 0.000 1.259 108 I HN 0.794 nan 8.210 nan 0.000 0.423 109 E N 7.000 127.219 120.200 0.031 0.000 2.227 109 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 109 E C -0.934 175.606 176.600 -0.100 0.000 1.015 109 E CA -0.585 55.623 56.400 -0.320 0.000 0.823 109 E CB 1.119 30.526 29.700 -0.488 0.000 1.081 109 E HN 0.452 nan 8.360 nan 0.000 0.396 110 R N 3.914 124.386 120.500 -0.047 0.000 2.585 110 R HA 0.152 4.492 4.340 -0.000 0.000 0.288 110 R C -1.269 175.067 176.300 0.060 0.000 1.194 110 R CA -0.284 55.837 56.100 0.034 0.000 1.006 110 R CB 0.296 30.624 30.300 0.046 0.000 1.229 110 R HN 0.901 nan 8.270 nan 0.000 0.412 111 N N 2.475 121.174 118.700 -0.002 0.000 2.753 111 N HA -0.173 4.567 4.740 -0.000 0.000 0.252 111 N C 0.505 175.999 175.510 -0.027 0.000 1.071 111 N CA 0.718 53.772 53.050 0.008 0.000 0.690 111 N CB -0.758 37.756 38.487 0.046 0.000 0.906 111 N HN 1.066 nan 8.380 nan 0.000 0.552 112 G N -0.961 107.793 108.800 -0.077 0.000 2.225 112 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.272 112 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.272 112 G C 0.156 174.970 174.900 -0.143 0.000 0.996 112 G CA 1.396 46.445 45.100 -0.085 0.000 0.710 112 G HN 0.563 nan 8.290 nan 0.000 0.522 113 K N -1.277 118.985 120.400 -0.230 0.000 2.281 113 K HA 0.756 5.076 4.320 -0.000 0.000 0.242 113 K C -0.737 175.541 176.600 -0.537 0.000 0.971 113 K CA -0.857 55.266 56.287 -0.274 0.000 0.834 113 K CB 1.102 33.461 32.500 -0.235 0.000 1.181 113 K HN 0.030 nan 8.250 nan 0.000 0.435 114 F N 1.645 121.380 119.950 -0.359 0.000 2.507 114 F HA 0.380 4.907 4.527 -0.000 0.000 0.325 114 F C -0.813 174.818 175.800 -0.281 0.000 1.116 114 F CA -0.685 57.206 58.000 -0.181 0.000 0.930 114 F CB 1.140 40.121 39.000 -0.031 0.000 1.146 114 F HN 0.339 nan 8.300 nan 0.000 0.447 115 Y N 2.037 122.440 120.300 0.170 0.000 2.331 115 Y HA 0.264 4.813 4.550 -0.000 0.000 0.338 115 Y C -0.802 175.016 175.900 -0.138 0.000 0.992 115 Y CA -0.970 57.121 58.100 -0.015 0.000 1.121 115 Y CB 1.350 39.748 38.460 -0.104 0.000 1.184 115 Y HN 0.543 nan 8.280 nan 0.000 0.469 116 W N 6.184 127.295 121.300 -0.315 0.000 2.299 116 W HA 0.379 5.039 4.660 0.000 0.000 0.319 116 W C -1.738 174.544 176.519 -0.395 0.000 1.008 116 W CA -1.858 55.224 57.345 -0.437 0.000 1.384 116 W CB 0.301 29.326 29.460 -0.724 0.000 1.220 116 W HN 0.508 nan 8.180 nan 0.000 0.402 117 Y N 4.622 125.100 120.300 0.297 0.000 2.327 117 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 117 Y C 0.750 176.709 175.900 0.098 0.000 1.035 117 Y CA -0.430 57.775 58.100 0.176 0.000 1.165 117 Y CB 0.792 39.352 38.460 0.166 0.000 1.181 117 Y HN 0.154 nan 8.280 nan 0.000 0.494 118 V N -0.613 119.350 119.914 0.083 0.000 3.001 118 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 118 V C -0.400 175.765 176.094 0.118 0.000 1.099 118 V CA -0.935 61.327 62.300 -0.064 0.000 0.989 118 V CB 1.916 33.443 31.823 -0.494 0.000 1.040 118 V HN 0.648 nan 8.190 nan 0.000 0.434 119 T N 3.239 117.962 114.554 0.283 0.000 2.749 119 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 119 T C -0.189 174.731 174.700 0.366 0.000 0.970 119 T CA -0.293 62.026 62.100 0.364 0.000 0.980 119 T CB 0.989 70.143 68.868 0.477 0.000 0.924 119 T HN 1.388 nan 8.240 nan 0.000 0.456 120 V N 1.258 121.326 119.914 0.256 0.000 3.078 120 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 120 V C -0.321 175.796 176.094 0.038 0.000 1.138 120 V CA -1.690 60.664 62.300 0.089 0.000 1.007 120 V CB 1.997 33.710 31.823 -0.184 0.000 1.045 120 V HN 0.817 nan 8.190 nan 0.000 0.432 121 R N 2.026 122.333 120.500 -0.321 0.000 2.298 121 R HA 0.295 4.635 4.340 -0.000 0.000 0.310 121 R C -0.145 176.006 176.300 -0.248 0.000 1.068 121 R CA -0.410 55.281 56.100 -0.682 0.000 0.957 121 R CB 0.264 29.997 30.300 -0.945 0.000 1.003 121 R HN 1.033 nan 8.270 nan 0.000 0.454 122 H N 2.303 121.274 119.070 -0.164 0.000 2.547 122 H HA 0.033 4.589 4.556 -0.000 0.000 0.362 122 H C -0.481 174.841 175.328 -0.009 0.000 1.181 122 H CA -0.051 56.024 56.048 0.045 0.000 1.376 122 H CB 1.020 30.848 29.762 0.111 0.000 1.488 122 H HN 0.777 nan 8.280 nan 0.000 0.583 123 D N 0.788 121.298 120.400 0.184 0.000 2.344 123 D HA -0.054 4.586 4.640 -0.000 0.000 0.244 123 D C 0.515 176.953 176.300 0.231 0.000 1.134 123 D CA -0.434 53.665 54.000 0.165 0.000 0.930 123 D CB 0.563 41.417 40.800 0.089 0.000 1.175 123 D HN 0.327 nan 8.370 nan 0.000 0.437 124 D N 0.294 120.755 120.400 0.102 0.000 2.315 124 D HA -0.148 4.492 4.640 -0.000 0.000 0.211 124 D C 1.613 177.948 176.300 0.058 0.000 0.977 124 D CA 1.096 55.132 54.000 0.060 0.000 0.894 124 D CB -0.522 40.297 40.800 0.031 0.000 0.910 124 D HN 0.504 nan 8.370 nan 0.000 0.490 125 T N 0.655 115.269 114.554 0.100 0.000 2.685 125 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 125 T C 0.925 175.613 174.700 -0.021 0.000 1.034 125 T CA 1.211 63.354 62.100 0.071 0.000 1.149 125 T CB 0.132 69.091 68.868 0.152 0.000 0.860 125 T HN 0.106 nan 8.240 nan 0.000 0.449 126 K N 1.265 121.602 120.400 -0.105 0.000 2.814 126 K HA 0.311 4.631 4.320 -0.000 0.000 0.205 126 K C -3.185 173.296 176.600 -0.198 0.000 1.093 126 K CA -1.703 54.422 56.287 -0.269 0.000 1.035 126 K CB 1.750 33.896 32.500 -0.590 0.000 1.220 126 K HN 0.128 nan 8.250 nan 0.000 0.576 127 P HA 0.120 nan 4.420 nan 0.000 0.265 127 P C 0.377 177.668 177.300 -0.016 0.000 1.187 127 P CA 0.859 63.947 63.100 -0.019 0.000 0.766 127 P CB 0.690 32.385 31.700 -0.009 0.000 0.820 128 G N 1.188 109.980 108.800 -0.014 0.000 2.497 128 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 128 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 128 G C -1.005 173.901 174.900 0.010 0.000 1.288 128 G CA -1.115 44.006 45.100 0.035 0.000 0.899 128 G HN 0.237 nan 8.290 nan 0.000 0.608 129 F N 0.665 120.701 119.950 0.142 0.000 2.496 129 F HA 0.528 5.055 4.527 0.000 0.000 0.344 129 F C 1.215 177.116 175.800 0.169 0.000 1.155 129 F CA 1.487 59.571 58.000 0.139 0.000 1.302 129 F CB 1.331 40.434 39.000 0.172 0.000 1.159 129 F HN 1.033 nan 8.300 nan 0.000 0.595 130 A N 2.996 126.043 122.820 0.379 0.000 2.572 130 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 130 A C -1.199 176.536 177.584 0.252 0.000 1.072 130 A CA -0.687 51.520 52.037 0.283 0.000 0.691 130 A CB 1.112 20.342 19.000 0.384 0.000 1.291 130 A HN 0.621 nan 8.150 nan 0.000 0.404 131 I N 1.365 121.995 120.570 0.100 0.000 2.359 131 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 131 I C 0.779 176.956 176.117 0.101 0.000 0.987 131 I CA -0.197 61.147 61.300 0.074 0.000 1.225 131 I CB 1.984 39.933 38.000 -0.085 0.000 1.366 131 I HN 0.773 nan 8.210 nan 0.000 0.466 132 G N 4.376 113.266 108.800 0.150 0.000 2.630 132 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 132 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 132 G C -1.759 173.244 174.900 0.171 0.000 1.285 132 G CA -0.542 44.685 45.100 0.212 0.000 0.958 132 G HN 0.394 nan 8.290 nan 0.000 0.479 133 V N -0.063 120.019 119.914 0.280 0.000 2.638 133 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 133 V C -0.164 176.093 176.094 0.272 0.000 1.052 133 V CA -0.191 62.187 62.300 0.130 0.000 0.885 133 V CB 1.198 32.999 31.823 -0.037 0.000 0.999 133 V HN 1.424 nan 8.190 nan 0.000 0.424 134 A N 5.133 128.067 122.820 0.190 0.000 2.322 134 A HA 0.965 5.285 4.320 -0.000 0.000 0.327 134 A C -0.948 176.753 177.584 0.194 0.000 1.134 134 A CA -0.539 51.604 52.037 0.176 0.000 0.831 134 A CB 2.081 21.138 19.000 0.095 0.000 1.288 134 A HN 1.564 nan 8.150 nan 0.000 0.472 135 V N -0.378 119.660 119.914 0.207 0.000 2.925 135 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 135 V C 0.078 176.202 176.094 0.050 0.000 1.104 135 V CA 0.529 62.873 62.300 0.074 0.000 0.954 135 V CB 2.219 33.955 31.823 -0.144 0.000 1.022 135 V HN 1.688 nan 8.190 nan 0.000 0.427 136 G N 2.373 111.071 108.800 -0.171 0.000 2.695 136 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 136 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 136 G C -0.713 174.020 174.900 -0.279 0.000 1.410 136 G CA -0.289 44.511 45.100 -0.501 0.000 0.844 136 G HN 0.569 nan 8.290 nan 0.000 0.478 137 D N -0.368 119.876 120.400 -0.260 0.000 2.339 137 D HA 0.180 4.820 4.640 -0.000 0.000 0.217 137 D C 1.072 177.329 176.300 -0.071 0.000 1.050 137 D CA 0.892 54.826 54.000 -0.110 0.000 0.856 137 D CB 0.708 41.447 40.800 -0.103 0.000 0.922 137 D HN 0.500 nan 8.370 nan 0.000 0.518 138 S N -1.280 114.251 115.700 -0.282 0.000 2.588 138 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 138 S C -2.559 171.323 174.600 -1.198 0.000 1.157 138 S CA -1.041 56.826 58.200 -0.555 0.000 0.824 138 S CB 2.253 65.226 63.200 -0.379 0.000 1.126 138 S HN -0.367 nan 8.310 nan 0.000 0.464 139 P HA -0.038 nan 4.420 nan 0.000 0.216 139 P C 1.408 178.371 177.300 -0.561 0.000 1.150 139 P CA 1.503 63.734 63.100 -1.448 0.000 0.843 139 P CB -0.292 30.215 31.700 -1.988 0.000 0.787 140 I N -5.996 114.278 120.570 -0.493 0.000 3.793 140 I HA 0.408 4.578 4.170 -0.000 0.000 0.315 140 I C 0.945 177.020 176.117 -0.070 0.000 1.275 140 I CA 0.201 61.377 61.300 -0.207 0.000 1.214 140 I CB -0.482 37.306 38.000 -0.354 0.000 1.018 140 I HN 0.007 nan 8.210 nan 0.000 0.439 141 G N 1.454 110.029 108.800 -0.375 0.000 2.342 141 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 141 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 141 G C -2.990 171.620 174.900 -0.484 0.000 1.243 141 G CA -0.873 43.891 45.100 -0.559 0.000 1.083 141 G HN 0.137 nan 8.290 nan 0.000 0.500 142 P HA 0.539 nan 4.420 nan 0.000 0.268 142 P C -0.646 176.465 177.300 -0.315 0.000 1.205 142 P CA 0.213 63.198 63.100 -0.191 0.000 0.771 142 P CB 0.198 31.833 31.700 -0.109 0.000 0.858 143 F N 2.375 122.326 119.950 0.001 0.000 2.458 143 F HA 0.503 5.030 4.527 -0.000 0.000 0.330 143 F C 0.978 176.721 175.800 -0.096 0.000 1.082 143 F CA -0.184 57.809 58.000 -0.012 0.000 0.995 143 F CB 1.629 40.683 39.000 0.089 0.000 1.170 143 F HN -0.020 nan 8.300 nan 0.000 0.478 144 K N 0.900 121.344 120.400 0.074 0.000 2.502 144 K HA 0.180 4.500 4.320 -0.000 0.000 0.257 144 K C -1.675 174.865 176.600 -0.099 0.000 0.938 144 K CA -1.111 55.132 56.287 -0.074 0.000 0.819 144 K CB 2.375 34.839 32.500 -0.059 0.000 1.333 144 K HN 0.496 nan 8.250 nan 0.000 0.434 145 D N 1.342 121.596 120.400 -0.243 0.000 2.586 145 D HA -0.044 4.596 4.640 -0.000 0.000 0.234 145 D C 0.521 176.861 176.300 0.068 0.000 1.132 145 D CA 0.408 54.350 54.000 -0.096 0.000 0.860 145 D CB 0.965 41.733 40.800 -0.054 0.000 1.159 145 D HN 0.603 nan 8.370 nan 0.000 0.490 146 A N 3.866 126.775 122.820 0.149 0.000 2.251 146 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 146 A C 1.722 179.387 177.584 0.135 0.000 1.187 146 A CA 0.236 52.353 52.037 0.133 0.000 0.823 146 A CB 0.094 19.193 19.000 0.165 0.000 0.846 146 A HN 0.671 nan 8.150 nan 0.000 0.486 147 L N -3.047 118.277 121.223 0.169 0.000 2.806 147 L HA 0.299 4.639 4.340 -0.000 0.000 0.242 147 L C 1.643 178.586 176.870 0.122 0.000 1.068 147 L CA 0.627 55.543 54.840 0.126 0.000 0.923 147 L CB 0.244 42.364 42.059 0.102 0.000 1.364 147 L HN 0.457 nan 8.230 nan 0.000 0.511 148 G N 2.018 110.950 108.800 0.219 0.000 2.148 148 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 148 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 148 G C 0.100 175.095 174.900 0.158 0.000 0.981 148 G CA 0.939 46.184 45.100 0.242 0.000 0.670 148 G HN 0.507 nan 8.290 nan 0.000 0.528 149 K N -2.107 118.252 120.400 -0.069 0.000 2.615 149 K HA 0.793 5.113 4.320 -0.000 0.000 0.291 149 K C -0.041 175.940 176.600 -1.032 0.000 1.017 149 K CA -0.576 55.282 56.287 -0.715 0.000 0.882 149 K CB 0.565 32.866 32.500 -0.332 0.000 1.522 149 K HN 1.285 nan 8.250 nan 0.000 0.412 150 A N 0.986 122.930 122.820 -1.460 0.000 2.483 150 A HA 0.229 4.549 4.320 -0.000 0.000 0.238 150 A C 0.719 178.060 177.584 -0.405 0.000 1.070 150 A CA -0.427 50.980 52.037 -1.050 0.000 0.770 150 A CB 0.164 18.750 19.000 -0.689 0.000 1.008 150 A HN 0.748 nan 8.150 nan 0.000 0.497 151 L N 2.552 123.650 121.223 -0.208 0.000 2.102 151 L HA 0.345 4.685 4.340 -0.000 0.000 0.202 151 L C 0.480 177.246 176.870 -0.174 0.000 1.076 151 L CA 1.576 56.345 54.840 -0.119 0.000 0.761 151 L CB -0.215 41.837 42.059 -0.011 0.000 0.921 151 L HN 0.631 nan 8.230 nan 0.000 0.444 152 I N -0.902 119.537 120.570 -0.218 0.000 2.569 152 I HA 0.349 4.519 4.170 -0.000 0.000 0.296 152 I C -0.344 175.683 176.117 -0.149 0.000 1.028 152 I CA -0.285 60.869 61.300 -0.244 0.000 1.082 152 I CB 2.039 39.738 38.000 -0.502 0.000 1.264 152 I HN -0.145 nan 8.210 nan 0.000 0.429 153 T N 2.970 117.460 114.554 -0.107 0.000 2.893 153 T HA 0.197 4.547 4.350 -0.000 0.000 0.291 153 T C 0.698 175.378 174.700 -0.032 0.000 1.028 153 T CA -0.444 61.596 62.100 -0.099 0.000 0.995 153 T CB 1.565 70.322 68.868 -0.184 0.000 1.051 153 T HN 0.633 nan 8.240 nan 0.000 0.470 154 N N 2.218 120.909 118.700 -0.014 0.000 2.094 154 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 154 N C 0.507 176.029 175.510 0.021 0.000 1.023 154 N CA 1.959 55.033 53.050 0.040 0.000 0.857 154 N CB -0.341 38.171 38.487 0.043 0.000 1.013 154 N HN 0.851 nan 8.380 nan 0.000 0.426 158 T N -1.556 113.007 114.554 0.016 0.000 3.252 158 T HA 0.233 4.583 4.350 -0.000 0.000 0.286 158 T C 0.665 175.358 174.700 -0.012 0.000 1.013 158 T CA 0.091 62.191 62.100 0.000 0.000 0.914 158 T CB -0.059 68.806 68.868 -0.005 0.000 1.131 158 T HN 0.672 nan 8.240 nan 0.000 0.529 159 D N 1.064 121.456 120.400 -0.014 0.000 2.325 159 D HA 0.046 4.686 4.640 -0.000 0.000 0.225 159 D C 0.028 176.310 176.300 -0.031 0.000 1.096 159 D CA -0.098 53.887 54.000 -0.024 0.000 0.844 159 D CB -0.049 40.733 40.800 -0.029 0.000 0.925 159 D HN 0.432 nan 8.370 nan 0.000 0.513 160 T N -0.400 114.131 114.554 -0.037 0.000 2.893 160 T HA 0.357 4.707 4.350 -0.000 0.000 0.291 160 T C -1.727 172.928 174.700 -0.076 0.000 1.028 160 T CA -1.307 60.755 62.100 -0.063 0.000 0.995 160 T CB 2.325 71.137 68.868 -0.093 0.000 1.051 160 T HN -0.299 nan 8.240 nan 0.000 0.470 161 P HA -0.033 nan 4.420 nan 0.000 0.215 161 P C 0.974 178.178 177.300 -0.160 0.000 1.157 161 P CA 0.677 63.720 63.100 -0.095 0.000 0.868 161 P CB -0.455 31.196 31.700 -0.081 0.000 0.788 162 I N 0.284 120.673 120.570 -0.300 0.000 2.948 162 I HA -0.044 4.126 4.170 -0.000 0.000 0.303 162 I C 0.685 176.601 176.117 -0.335 0.000 1.224 162 I CA 0.325 61.275 61.300 -0.583 0.000 1.442 162 I CB 0.007 37.255 38.000 -1.255 0.000 1.328 162 I HN -0.112 nan 8.210 nan 0.000 0.578 163 D N 5.441 125.737 120.400 -0.175 0.000 2.427 163 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 163 D C 0.285 176.832 176.300 0.412 0.000 1.157 163 D CA -0.438 53.628 54.000 0.110 0.000 0.828 163 D CB -0.410 40.474 40.800 0.141 0.000 0.974 163 D HN 0.919 nan 8.370 nan 0.000 0.498 164 W N 0.634 122.136 121.300 0.335 0.000 2.599 164 W HA 0.346 5.006 4.660 -0.000 0.000 0.396 164 W C 0.634 177.320 176.519 0.279 0.000 0.944 164 W CA -0.544 57.028 57.345 0.379 0.000 2.042 164 W CB -0.249 29.408 29.460 0.327 0.000 1.184 164 W HN -0.204 nan 8.180 nan 0.000 0.604 165 D N 0.051 120.540 120.400 0.150 0.000 2.269 165 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 165 D C -0.168 176.348 176.300 0.361 0.000 0.963 165 D CA 0.825 54.932 54.000 0.179 0.000 0.864 165 D CB -0.373 40.462 40.800 0.058 0.000 0.936 165 D HN 0.185 nan 8.370 nan 0.000 0.505 166 D N 1.418 122.067 120.400 0.416 0.000 2.639 166 D HA 0.272 4.912 4.640 -0.000 0.000 0.233 166 D C 0.481 177.060 176.300 0.465 0.000 1.161 166 D CA -0.158 54.148 54.000 0.510 0.000 1.003 166 D CB 0.416 41.429 40.800 0.355 0.000 1.034 166 D HN 0.517 nan 8.370 nan 0.000 0.514 167 I N -3.328 117.558 120.570 0.527 0.000 3.174 167 I HA 0.440 4.610 4.170 -0.000 0.000 0.313 167 I C -1.115 175.288 176.117 0.477 0.000 1.155 167 I CA -0.947 60.623 61.300 0.450 0.000 0.977 167 I CB 2.429 40.667 38.000 0.397 0.000 1.248 167 I HN -0.261 nan 8.210 nan 0.000 0.453 168 D N 0.753 121.412 120.400 0.431 0.000 2.778 168 D HA -0.087 4.553 4.640 -0.000 0.000 0.246 168 D C -2.443 174.133 176.300 0.461 0.000 1.107 168 D CA 0.497 54.764 54.000 0.444 0.000 0.732 168 D CB -1.239 39.810 40.800 0.415 0.000 1.055 168 D HN 0.588 nan 8.370 nan 0.000 0.429 169 P HA 0.238 nan 4.420 nan 0.000 0.271 169 P C -0.305 177.202 177.300 0.346 0.000 1.218 169 P CA -0.082 63.253 63.100 0.390 0.000 0.780 169 P CB 1.627 33.499 31.700 0.287 0.000 0.901 170 S N 1.728 117.611 115.700 0.306 0.000 2.547 170 S HA 0.518 4.987 4.470 -0.000 0.000 0.281 170 S C -1.404 173.274 174.600 0.130 0.000 1.118 170 S CA -0.695 57.610 58.200 0.175 0.000 0.947 170 S CB 1.241 64.519 63.200 0.131 0.000 1.053 170 S HN 0.296 nan 8.310 nan 0.000 0.482 171 V N 5.598 125.521 119.914 0.014 0.000 2.735 171 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 171 V C -1.654 174.537 176.094 0.160 0.000 1.061 171 V CA -0.693 61.642 62.300 0.058 0.000 0.913 171 V CB 1.794 33.531 31.823 -0.144 0.000 1.005 171 V HN 0.895 nan 8.190 nan 0.000 0.428 172 F N 6.075 126.099 119.950 0.123 0.000 2.569 172 F HA 0.693 5.220 4.527 -0.000 0.000 0.312 172 F C -0.809 175.137 175.800 0.243 0.000 1.109 172 F CA -0.723 57.370 58.000 0.155 0.000 0.919 172 F CB 1.806 40.902 39.000 0.160 0.000 1.211 172 F HN 0.407 nan 8.300 nan 0.000 0.446 173 I N 4.954 125.308 120.570 -0.361 0.000 2.355 173 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 173 I C -0.490 175.362 176.117 -0.441 0.000 0.999 173 I CA -0.692 60.474 61.300 -0.225 0.000 1.163 173 I CB 1.082 38.991 38.000 -0.151 0.000 1.316 173 I HN 0.486 nan 8.210 nan 0.000 0.454 174 D N 4.161 124.611 120.400 0.083 0.000 2.358 174 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 174 D C 0.920 177.323 176.300 0.172 0.000 1.163 174 D CA -0.063 54.141 54.000 0.340 0.000 0.945 174 D CB 1.116 42.300 40.800 0.640 0.000 1.152 174 D HN 0.418 nan 8.370 nan 0.000 0.451 175 D N 0.015 120.549 120.400 0.223 0.000 2.190 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 175 D C 0.913 177.279 176.300 0.110 0.000 0.992 175 D CA 1.016 55.098 54.000 0.137 0.000 0.854 175 D CB -0.097 40.790 40.800 0.146 0.000 0.936 175 D HN 0.555 nan 8.370 nan 0.000 0.462 176 D N -1.058 119.424 120.400 0.138 0.000 2.325 176 D HA 0.111 4.751 4.640 -0.000 0.000 0.234 176 D C 1.435 177.780 176.300 0.076 0.000 1.122 176 D CA 0.645 54.705 54.000 0.100 0.000 0.850 176 D CB -0.255 40.610 40.800 0.108 0.000 0.921 176 D HN 0.214 nan 8.370 nan 0.000 0.513 177 G N -0.062 108.778 108.800 0.067 0.000 2.179 177 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 177 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 177 G C 0.155 175.061 174.900 0.010 0.000 0.977 177 G CA 0.287 45.405 45.100 0.030 0.000 0.641 177 G HN 0.610 nan 8.290 nan 0.000 0.533 178 Q N 0.910 120.732 119.800 0.038 0.000 2.267 178 Q HA 0.755 5.094 4.340 -0.000 0.000 0.255 178 Q C 0.165 176.086 176.000 -0.132 0.000 0.923 178 Q CA 0.505 56.263 55.803 -0.076 0.000 0.925 178 Q CB 1.146 29.849 28.738 -0.058 0.000 1.195 178 Q HN 1.072 nan 8.270 nan 0.000 0.417 179 A N 4.097 126.756 122.820 -0.269 0.000 2.325 179 A HA 0.781 5.101 4.320 -0.000 0.000 0.333 179 A C -1.515 175.863 177.584 -0.344 0.000 1.155 179 A CA -0.412 51.538 52.037 -0.145 0.000 0.814 179 A CB 0.714 19.674 19.000 -0.067 0.000 1.206 179 A HN 0.744 nan 8.150 nan 0.000 0.482 180 Y N -0.334 120.119 120.300 0.254 0.000 2.553 180 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 180 Y C -0.592 175.486 175.900 0.296 0.000 1.019 180 Y CA -0.766 57.521 58.100 0.311 0.000 1.032 180 Y CB 2.319 41.083 38.460 0.508 0.000 1.284 180 Y HN 0.628 nan 8.280 nan 0.000 0.466 181 L N 2.894 124.354 121.223 0.396 0.000 2.372 181 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 181 L C -2.008 175.159 176.870 0.496 0.000 0.988 181 L CA -0.404 54.637 54.840 0.335 0.000 0.833 181 L CB 0.447 42.570 42.059 0.106 0.000 1.236 181 L HN 0.497 nan 8.230 nan 0.000 0.410 182 F N 4.797 124.958 119.950 0.353 0.000 2.436 182 F HA 0.658 5.185 4.527 -0.000 0.000 0.340 182 F C -0.364 175.694 175.800 0.431 0.000 1.113 182 F CA -0.218 57.964 58.000 0.302 0.000 1.022 182 F CB 1.177 40.246 39.000 0.116 0.000 1.128 182 F HN 0.686 nan 8.300 nan 0.000 0.466 183 W N 1.862 123.306 121.300 0.239 0.000 2.961 183 W HA 0.854 5.514 4.660 -0.000 0.000 0.368 183 W C -0.712 175.946 176.519 0.232 0.000 1.213 183 W CA -1.409 56.080 57.345 0.240 0.000 1.173 183 W CB 1.073 30.655 29.460 0.202 0.000 1.487 183 W HN 0.881 nan 8.180 nan 0.000 0.585 184 G N 1.692 110.745 108.800 0.421 0.000 2.453 184 G HA2 0.198 4.158 3.960 -0.000 0.000 0.665 184 G HA3 0.198 4.158 3.960 -0.000 0.000 0.665 184 G C -2.290 172.898 174.900 0.480 0.000 1.411 184 G CA -0.829 44.457 45.100 0.311 0.000 0.889 184 G HN 1.063 nan 8.290 nan 0.000 0.651 185 N N 0.421 119.371 118.700 0.417 0.000 2.314 185 N HA 0.592 5.332 4.740 -0.000 0.000 0.294 185 N C 1.151 176.859 175.510 0.330 0.000 1.029 185 N CA 0.785 54.056 53.050 0.368 0.000 0.845 185 N CB 1.585 40.310 38.487 0.398 0.000 1.321 185 N HN 1.279 nan 8.380 nan 0.000 0.481 186 T N 1.153 115.907 114.554 0.332 0.000 12.057 186 T HA -0.201 4.149 4.350 -0.000 0.000 0.412 186 T C 0.017 174.904 174.700 0.313 0.000 1.495 186 T CA 0.900 63.174 62.100 0.290 0.000 2.454 186 T CB -0.760 68.189 68.868 0.135 0.000 2.808 186 T HN 0.649 nan 8.240 nan 0.000 0.847 187 R N 2.388 123.010 120.500 0.204 0.000 2.371 187 R HA 0.405 4.745 4.340 -0.000 0.000 0.312 187 R C -3.030 173.138 176.300 -0.220 0.000 0.980 187 R CA -2.129 53.956 56.100 -0.025 0.000 0.867 187 R CB 1.311 31.579 30.300 -0.053 0.000 1.163 187 R HN 0.364 nan 8.270 nan 0.000 0.492 188 P HA 0.261 nan 4.420 nan 0.000 0.276 188 P C -0.659 176.305 177.300 -0.560 0.000 1.235 188 P CA -0.290 62.295 63.100 -0.859 0.000 0.772 188 P CB 1.064 31.942 31.700 -1.369 0.000 0.871 189 R N 2.262 122.394 120.500 -0.612 0.000 2.774 189 R HA 0.651 4.991 4.340 -0.000 0.000 0.272 189 R C -0.945 174.945 176.300 -0.682 0.000 1.000 189 R CA -0.825 54.848 56.100 -0.711 0.000 0.906 189 R CB 1.996 31.626 30.300 -1.116 0.000 1.227 189 R HN 0.590 nan 8.270 nan 0.000 0.468 190 Y N -1.249 118.620 120.300 -0.719 0.000 2.588 190 Y HA 0.894 5.444 4.550 -0.000 0.000 0.343 190 Y C -1.777 173.973 175.900 -0.250 0.000 1.065 190 Y CA -1.103 56.611 58.100 -0.643 0.000 1.038 190 Y CB 1.909 39.593 38.460 -1.292 0.000 1.297 190 Y HN 0.784 nan 8.280 nan 0.000 0.467 191 A N 2.665 125.437 122.820 -0.081 0.000 2.556 191 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 191 A C -1.499 176.143 177.584 0.096 0.000 1.091 191 A CA -1.379 50.603 52.037 -0.092 0.000 0.704 191 A CB 1.627 20.680 19.000 0.090 0.000 1.300 191 A HN 0.769 nan 8.150 nan 0.000 0.406 192 K N 0.386 120.796 120.400 0.016 0.000 2.326 192 K HA 0.467 4.787 4.320 -0.000 0.000 0.275 192 K C -1.037 175.518 176.600 -0.075 0.000 1.018 192 K CA 0.263 56.503 56.287 -0.079 0.000 0.962 192 K CB 0.555 32.988 32.500 -0.111 0.000 0.953 192 K HN 0.525 nan 8.250 nan 0.000 0.475 193 L N 3.244 124.388 121.223 -0.131 0.000 2.322 193 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 193 L C 0.020 176.830 176.870 -0.100 0.000 1.014 193 L CA -0.768 54.025 54.840 -0.078 0.000 0.815 193 L CB 1.677 43.706 42.059 -0.050 0.000 1.247 193 L HN 0.502 nan 8.230 nan 0.000 0.421 194 K N 2.004 122.363 120.400 -0.068 0.000 2.276 194 K HA 0.048 4.368 4.320 -0.000 0.000 0.259 194 K C 0.929 177.484 176.600 -0.075 0.000 1.001 194 K CA -0.232 56.017 56.287 -0.064 0.000 0.927 194 K CB 0.758 33.234 32.500 -0.040 0.000 0.969 194 K HN 0.459 nan 8.250 nan 0.000 0.490 195 K N 1.369 121.730 120.400 -0.064 0.000 2.189 195 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 195 K C 0.827 177.380 176.600 -0.079 0.000 1.046 195 K CA 1.606 57.856 56.287 -0.062 0.000 0.928 195 K CB -0.266 32.213 32.500 -0.035 0.000 0.720 195 K HN 0.637 nan 8.250 nan 0.000 0.458 199 E N 1.065 121.284 120.200 0.033 0.000 2.321 199 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 199 E C -1.225 175.372 176.600 -0.006 0.000 0.902 199 E CA -0.824 55.580 56.400 0.007 0.000 0.758 199 E CB 3.007 32.706 29.700 -0.002 0.000 1.213 199 E HN 0.334 nan 8.360 nan 0.000 0.426 200 L N 1.902 123.117 121.223 -0.014 0.000 2.371 200 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 200 L C -0.090 176.766 176.870 -0.024 0.000 1.124 200 L CA -0.101 54.728 54.840 -0.017 0.000 0.816 200 L CB 0.471 42.521 42.059 -0.015 0.000 1.129 200 L HN 0.457 nan 8.230 nan 0.000 0.448 201 D N 1.851 122.232 120.400 -0.032 0.000 2.481 201 D HA 0.526 5.165 4.640 -0.000 0.000 0.246 201 D C 0.195 176.471 176.300 -0.039 0.000 1.109 201 D CA 0.593 54.571 54.000 -0.038 0.000 0.845 201 D CB 1.644 42.412 40.800 -0.053 0.000 1.160 201 D HN 0.735 nan 8.370 nan 0.000 0.534 202 G N 4.177 112.956 108.800 -0.034 0.000 2.698 202 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 202 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 202 G C -2.302 172.567 174.900 -0.050 0.000 1.352 202 G CA -0.482 44.595 45.100 -0.040 0.000 0.879 202 G HN 0.558 nan 8.290 nan 0.000 0.567 203 P HA 0.579 nan 4.420 nan 0.000 0.278 203 P C -0.034 177.195 177.300 -0.119 0.000 1.258 203 P CA -0.597 62.457 63.100 -0.077 0.000 0.811 203 P CB 0.685 32.336 31.700 -0.081 0.000 1.063 204 I N 1.440 121.960 120.570 -0.083 0.000 2.371 204 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 204 I C 1.036 177.023 176.117 -0.216 0.000 1.028 204 I CA -0.259 60.978 61.300 -0.106 0.000 1.345 204 I CB 0.369 38.392 38.000 0.039 0.000 1.407 204 I HN 0.142 nan 8.210 nan 0.000 0.501 205 R N 4.765 125.036 120.500 -0.382 0.000 2.637 205 R HA 0.719 5.059 4.340 -0.000 0.000 0.291 205 R C -0.585 175.549 176.300 -0.278 0.000 0.963 205 R CA -0.863 55.034 56.100 -0.338 0.000 0.901 205 R CB 1.896 31.917 30.300 -0.465 0.000 1.160 205 R HN 0.699 nan 8.270 nan 0.000 0.457 206 A N 3.567 126.280 122.820 -0.178 0.000 2.366 206 A HA 0.339 4.659 4.320 -0.000 0.000 0.272 206 A C 0.056 177.585 177.584 -0.091 0.000 1.135 206 A CA -0.420 51.518 52.037 -0.166 0.000 0.804 206 A CB 0.072 18.993 19.000 -0.132 0.000 1.064 206 A HN 0.667 nan 8.150 nan 0.000 0.499 207 I N 2.207 122.700 120.570 -0.130 0.000 2.371 207 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 207 I C 0.492 176.548 176.117 -0.102 0.000 1.028 207 I CA 0.189 61.452 61.300 -0.062 0.000 1.345 207 I CB 1.115 39.009 38.000 -0.177 0.000 1.407 207 I HN 0.725 nan 8.210 nan 0.000 0.501 208 E N 3.122 123.322 120.200 0.000 0.000 2.222 208 E HA 0.608 4.958 4.350 -0.000 0.000 0.272 208 E C 0.572 177.193 176.600 0.035 0.000 0.982 208 E CA 0.004 56.395 56.400 -0.014 0.000 0.842 208 E CB 1.627 31.327 29.700 -0.001 0.000 1.144 208 E HN 0.793 nan 8.360 nan 0.000 0.397 209 G N 1.484 110.287 108.800 0.004 0.000 2.184 209 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 209 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 209 G C -0.601 174.323 174.900 0.039 0.000 0.995 209 G CA -0.538 44.593 45.100 0.052 0.000 0.651 209 G HN 0.238 nan 8.290 nan 0.000 0.511 210 L N 2.259 123.437 121.223 -0.076 0.000 2.272 210 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 210 L C -1.920 174.907 176.870 -0.072 0.000 1.045 210 L CA -2.424 52.339 54.840 -0.129 0.000 0.842 210 L CB 0.720 42.456 42.059 -0.538 0.000 1.224 210 L HN -0.105 nan 8.230 nan 0.000 0.430 211 P HA 0.082 nan 4.420 nan 0.000 0.268 211 P C 0.086 177.422 177.300 0.059 0.000 1.204 211 P CA -0.132 62.894 63.100 -0.124 0.000 0.768 211 P CB 0.363 31.803 31.700 -0.433 0.000 0.842 212 E N -0.137 120.107 120.200 0.072 0.000 2.360 212 E HA -0.263 4.087 4.350 -0.000 0.000 0.238 212 E C -0.428 176.316 176.600 0.241 0.000 1.186 212 E CA 0.117 56.595 56.400 0.131 0.000 0.719 212 E CB -1.513 28.241 29.700 0.090 0.000 1.236 212 E HN 0.411 nan 8.360 nan 0.000 0.386 213 F N 0.544 120.541 119.950 0.080 0.000 2.571 213 F HA -0.012 4.515 4.527 -0.000 0.000 0.384 213 F C 1.378 177.255 175.800 0.129 0.000 1.058 213 F CA 1.300 59.336 58.000 0.060 0.000 1.200 213 F CB 0.809 39.688 39.000 -0.202 0.000 1.077 213 F HN -0.117 nan 8.300 nan 0.000 0.558 214 T N 4.585 118.805 114.554 -0.557 0.000 3.082 214 T HA 0.143 4.493 4.350 -0.000 0.000 0.235 214 T C -0.117 174.162 174.700 -0.701 0.000 0.991 214 T CA 0.583 62.450 62.100 -0.389 0.000 1.220 214 T CB 0.022 68.866 68.868 -0.040 0.000 0.909 214 T HN 0.782 nan 8.240 nan 0.000 0.424 215 E N -0.740 118.972 120.200 -0.813 0.000 2.238 215 E HA 0.508 4.858 4.350 -0.000 0.000 0.252 215 E C -1.117 175.396 176.600 -0.144 0.000 1.317 215 E CA -0.575 55.612 56.400 -0.354 0.000 0.921 215 E CB 0.522 30.224 29.700 0.003 0.000 1.626 215 E HN 0.321 nan 8.360 nan 0.000 0.488 216 A N 0.044 122.895 122.820 0.051 0.000 2.930 216 A HA -0.147 4.173 4.320 -0.000 0.000 0.273 216 A C 0.100 177.754 177.584 0.117 0.000 1.435 216 A CA 0.792 52.776 52.037 -0.089 0.000 0.780 216 A CB -2.601 16.116 19.000 -0.472 0.000 1.034 216 A HN 0.467 nan 8.150 nan 0.000 0.562 217 I N 0.066 120.830 120.570 0.323 0.000 2.815 217 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 217 I C 0.800 177.124 176.117 0.345 0.000 1.209 217 I CA 0.822 62.332 61.300 0.351 0.000 1.431 217 I CB 0.491 38.681 38.000 0.316 0.000 1.351 217 I HN 0.603 nan 8.210 nan 0.000 0.585 218 W N 6.940 128.298 121.300 0.096 0.000 2.998 218 W HA 0.600 5.260 4.660 -0.000 0.000 0.335 218 W C -2.160 174.383 176.519 0.041 0.000 1.110 218 W CA -0.644 56.755 57.345 0.089 0.000 1.230 218 W CB 1.645 31.168 29.460 0.105 0.000 1.405 218 W HN 0.077 nan 8.180 nan 0.000 0.493 219 V N 7.197 126.836 119.914 -0.458 0.000 2.540 219 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 219 V C -0.059 175.964 176.094 -0.120 0.000 1.035 219 V CA -0.332 61.746 62.300 -0.369 0.000 0.873 219 V CB 1.779 33.096 31.823 -0.844 0.000 0.992 219 V HN 0.646 nan 8.190 nan 0.000 0.428 220 H N 3.614 122.708 119.070 0.042 0.000 2.990 220 H HA 0.641 5.197 4.556 -0.000 0.000 0.336 220 H C -1.761 173.786 175.328 0.366 0.000 1.306 220 H CA -1.153 55.074 56.048 0.300 0.000 1.118 220 H CB 2.301 32.326 29.762 0.437 0.000 1.856 220 H HN 0.525 nan 8.280 nan 0.000 0.538 221 K N 1.262 121.862 120.400 0.334 0.000 2.443 221 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 221 K C -2.222 174.539 176.600 0.268 0.000 0.933 221 K CA -0.781 55.579 56.287 0.123 0.000 0.792 221 K CB 2.134 34.656 32.500 0.036 0.000 1.185 221 K HN 0.538 nan 8.250 nan 0.000 0.425 222 Y N 4.077 124.407 120.300 0.049 0.000 2.386 222 Y HA 0.196 4.746 4.550 -0.000 0.000 0.334 222 Y C 0.169 176.022 175.900 -0.078 0.000 1.002 222 Y CA -0.030 58.042 58.100 -0.047 0.000 1.068 222 Y CB 1.451 39.685 38.460 -0.376 0.000 1.203 222 Y HN 1.017 nan 8.280 nan 0.000 0.443 223 Q N 1.525 120.967 119.800 -0.596 0.000 1.802 223 Q HA -0.312 4.028 4.340 -0.000 0.000 0.387 223 Q C 0.412 176.266 176.000 -0.243 0.000 0.822 223 Q CA 2.726 58.258 55.803 -0.452 0.000 0.840 223 Q CB -0.820 27.585 28.738 -0.556 0.000 3.553 223 Q HN 0.930 nan 8.270 nan 0.000 0.735 224 D N 0.074 120.360 120.400 -0.190 0.000 2.342 224 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 224 D C -0.411 175.790 176.300 -0.166 0.000 1.101 224 D CA 0.130 54.042 54.000 -0.146 0.000 0.837 224 D CB -0.206 40.543 40.800 -0.085 0.000 0.938 224 D HN 0.224 nan 8.370 nan 0.000 0.508 225 N N 0.227 118.804 118.700 -0.206 0.000 2.370 225 N HA 0.245 4.985 4.740 -0.000 0.000 0.303 225 N C -1.207 174.065 175.510 -0.397 0.000 1.103 225 N CA -0.444 52.452 53.050 -0.256 0.000 0.848 225 N CB 1.341 39.658 38.487 -0.283 0.000 1.235 225 N HN 0.039 nan 8.380 nan 0.000 0.496 226 Y N 0.851 120.969 120.300 -0.303 0.000 2.341 226 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 226 Y C -0.544 175.261 175.900 -0.159 0.000 1.014 226 Y CA -0.636 57.358 58.100 -0.177 0.000 1.111 226 Y CB 1.076 39.417 38.460 -0.198 0.000 1.194 226 Y HN 0.380 nan 8.280 nan 0.000 0.462 227 Y N 3.755 124.131 120.300 0.126 0.000 2.341 227 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 227 Y C -0.561 175.408 175.900 0.115 0.000 0.965 227 Y CA -0.882 57.327 58.100 0.181 0.000 1.108 227 Y CB 1.581 40.042 38.460 0.002 0.000 1.180 227 Y HN 0.452 nan 8.280 nan 0.000 0.458 228 L N 4.689 125.991 121.223 0.131 0.000 2.316 228 L HA 0.640 4.980 4.340 -0.000 0.000 0.280 228 L C -0.764 176.248 176.870 0.237 0.000 1.006 228 L CA -0.329 54.419 54.840 -0.155 0.000 0.836 228 L CB 0.705 42.166 42.059 -0.997 0.000 1.221 228 L HN 0.723 nan 8.230 nan 0.000 0.418 229 S N 3.619 119.532 115.700 0.355 0.000 2.503 229 S HA 0.756 5.226 4.470 -0.000 0.000 0.301 229 S C -0.887 173.961 174.600 0.413 0.000 1.087 229 S CA -0.619 57.822 58.200 0.401 0.000 1.042 229 S CB 1.614 65.019 63.200 0.342 0.000 1.043 229 S HN 0.625 nan 8.310 nan 0.000 0.489 230 Y N -0.712 119.705 120.300 0.194 0.000 2.625 230 Y HA 0.882 5.432 4.550 -0.000 0.000 0.338 230 Y C -0.123 175.796 175.900 0.031 0.000 1.123 230 Y CA -1.648 56.532 58.100 0.133 0.000 1.046 230 Y CB 0.501 39.124 38.460 0.273 0.000 1.299 230 Y HN 0.862 nan 8.280 nan 0.000 0.464 234 F N 0.977 120.945 119.950 0.030 0.000 2.623 234 F HA 0.583 5.110 4.527 -0.000 0.000 0.323 234 F C -2.142 173.676 175.800 0.028 0.000 1.158 234 F CA -1.081 56.940 58.000 0.034 0.000 1.030 234 F CB 1.723 40.755 39.000 0.053 0.000 1.280 234 F HN 0.451 nan 8.300 nan 0.000 0.474 235 P HA 0.123 nan 4.420 nan 0.000 0.265 235 P C -1.161 175.903 177.300 -0.394 0.000 1.187 235 P CA -0.011 62.621 63.100 -0.781 0.000 0.766 235 P CB 0.492 31.927 31.700 -0.441 0.000 0.820 236 E N 2.409 122.378 120.200 -0.385 0.000 2.324 236 E HA 0.094 4.444 4.350 -0.000 0.000 0.271 236 E C 0.048 176.589 176.600 -0.098 0.000 1.028 236 E CA -0.179 56.144 56.400 -0.129 0.000 0.890 236 E CB 0.654 30.324 29.700 -0.049 0.000 1.004 236 E HN 0.365 nan 8.360 nan 0.000 0.431 237 K N 2.076 122.435 120.400 -0.068 0.000 2.240 237 K HA 0.482 4.802 4.320 -0.000 0.000 0.237 237 K C -0.244 176.305 176.600 -0.085 0.000 1.027 237 K CA -0.970 55.274 56.287 -0.071 0.000 0.937 237 K CB 0.855 33.321 32.500 -0.058 0.000 1.171 237 K HN 0.263 nan 8.250 nan 0.000 0.479 238 I N 1.027 121.540 120.570 -0.095 0.000 2.355 238 I HA 0.215 4.384 4.170 -0.000 0.000 0.288 238 I C 0.177 176.200 176.117 -0.156 0.000 0.999 238 I CA 0.151 61.374 61.300 -0.127 0.000 1.163 238 I CB 1.493 39.469 38.000 -0.041 0.000 1.316 238 I HN 0.652 nan 8.210 nan 0.000 0.454 239 G N 5.567 114.161 108.800 -0.344 0.000 2.437 239 G HA2 0.547 4.506 3.960 -0.000 0.000 0.319 239 G HA3 0.547 4.506 3.960 -0.000 0.000 0.319 239 G C -1.293 173.497 174.900 -0.183 0.000 1.158 239 G CA -0.342 44.622 45.100 -0.226 0.000 0.899 239 G HN 0.579 nan 8.290 nan 0.000 0.502 240 Y N -1.121 119.135 120.300 -0.073 0.000 2.634 240 Y HA 0.856 5.406 4.550 -0.000 0.000 0.340 240 Y C -0.114 175.908 175.900 0.203 0.000 1.058 240 Y CA -1.161 57.007 58.100 0.114 0.000 1.081 240 Y CB 1.608 40.148 38.460 0.133 0.000 1.295 240 Y HN 0.837 nan 8.280 nan 0.000 0.487 244 K N -0.436 119.811 120.400 -0.255 0.000 2.367 244 K HA 0.288 4.608 4.320 -0.000 0.000 0.194 244 K C 0.848 177.406 176.600 -0.070 0.000 1.027 244 K CA 0.520 56.755 56.287 -0.086 0.000 1.075 244 K CB 0.957 33.393 32.500 -0.108 0.000 0.845 244 K HN 0.564 nan 8.250 nan 0.000 0.529 245 S N -0.296 115.139 115.700 -0.443 0.000 2.556 245 S HA 0.303 4.773 4.470 -0.000 0.000 0.271 245 S C 0.446 174.274 174.600 -1.287 0.000 1.135 245 S CA -0.723 57.011 58.200 -0.777 0.000 0.858 245 S CB 1.201 64.119 63.200 -0.469 0.000 1.114 245 S HN -0.024 nan 8.310 nan 0.000 0.468 246 I N 3.370 123.059 120.570 -1.469 0.000 2.493 246 I HA 0.102 4.272 4.170 -0.000 0.000 0.254 246 I C 1.882 177.561 176.117 -0.730 0.000 1.160 246 I CA 1.644 62.305 61.300 -1.066 0.000 1.445 246 I CB -0.153 37.303 38.000 -0.906 0.000 1.086 246 I HN 0.765 nan 8.210 nan 0.000 0.433 247 K N 0.975 120.974 120.400 -0.669 0.000 2.555 247 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 247 K C 0.982 177.290 176.600 -0.487 0.000 1.032 247 K CA 0.503 56.508 56.287 -0.470 0.000 1.004 247 K CB -0.444 31.932 32.500 -0.206 0.000 0.804 247 K HN 0.560 nan 8.250 nan 0.000 0.496 248 G N 1.741 110.006 108.800 -0.893 0.000 2.693 248 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 248 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 248 G C -2.677 171.828 174.900 -0.659 0.000 1.354 248 G CA -1.015 43.349 45.100 -1.225 0.000 0.873 248 G HN 0.045 nan 8.290 nan 0.000 0.562 249 P HA 0.476 nan 4.420 nan 0.000 0.274 249 P C -0.773 176.217 177.300 -0.517 0.000 1.237 249 P CA -0.157 62.710 63.100 -0.388 0.000 0.793 249 P CB 0.397 31.991 31.700 -0.178 0.000 0.977 250 W N 0.360 121.612 121.300 -0.080 0.000 2.475 250 W HA 0.469 5.129 4.660 -0.000 0.000 0.317 250 W C -0.951 175.551 176.519 -0.029 0.000 1.046 250 W CA -0.611 56.696 57.345 -0.064 0.000 1.215 250 W CB 1.201 30.629 29.460 -0.055 0.000 1.335 250 W HN -0.031 nan 8.180 nan 0.000 0.471 251 V N 4.863 124.885 119.914 0.179 0.000 2.350 251 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 251 V C -0.229 175.940 176.094 0.125 0.000 1.028 251 V CA -1.098 61.269 62.300 0.111 0.000 0.860 251 V CB 0.010 31.846 31.823 0.022 0.000 0.990 251 V HN 0.403 nan 8.190 nan 0.000 0.453 252 Y N 5.363 125.686 120.300 0.038 0.000 2.610 252 Y HA 0.170 4.720 4.550 -0.000 0.000 0.332 252 Y C 1.005 176.843 175.900 -0.103 0.000 1.201 252 Y CA 0.567 58.664 58.100 -0.004 0.000 1.465 252 Y CB 0.797 39.288 38.460 0.052 0.000 1.283 252 Y HN 0.612 nan 8.280 nan 0.000 0.563 253 K N 3.002 122.749 120.400 -1.088 0.000 2.403 253 K HA 0.490 4.810 4.320 -0.000 0.000 0.199 253 K C 0.061 176.064 176.600 -0.994 0.000 1.199 253 K CA 0.625 56.353 56.287 -0.932 0.000 0.924 253 K CB 0.976 32.865 32.500 -1.018 0.000 1.137 253 K HN 0.975 nan 8.250 nan 0.000 0.510 254 G N -0.306 107.691 108.800 -1.339 0.000 2.352 254 G HA2 0.096 4.056 3.960 -0.000 0.000 0.283 254 G HA3 0.096 4.056 3.960 -0.000 0.000 0.283 254 G C -1.526 173.322 174.900 -0.088 0.000 1.308 254 G CA -0.988 43.772 45.100 -0.567 0.000 0.892 254 G HN -0.038 nan 8.290 nan 0.000 0.504 255 I N 1.406 122.007 120.570 0.052 0.000 2.452 255 I HA 0.198 4.367 4.170 -0.000 0.000 0.287 255 I C 1.486 177.617 176.117 0.022 0.000 1.079 255 I CA -0.311 61.020 61.300 0.051 0.000 1.387 255 I CB 1.343 39.352 38.000 0.015 0.000 1.404 255 I HN 0.503 nan 8.210 nan 0.000 0.522 256 L N 6.650 127.861 121.223 -0.020 0.000 2.221 256 L HA 0.289 4.629 4.340 -0.000 0.000 0.202 256 L C 0.362 177.012 176.870 -0.368 0.000 1.074 256 L CA 1.416 56.123 54.840 -0.222 0.000 0.795 256 L CB -0.130 41.763 42.059 -0.276 0.000 0.960 256 L HN 0.632 nan 8.230 nan 0.000 0.458 257 N N -0.475 118.054 118.700 -0.285 0.000 2.225 257 N HA 0.238 4.978 4.740 -0.000 0.000 0.298 257 N C -0.868 174.539 175.510 -0.172 0.000 1.076 257 N CA -0.553 52.314 53.050 -0.305 0.000 0.792 257 N CB 1.497 39.801 38.487 -0.306 0.000 1.498 257 N HN 0.038 nan 8.380 nan 0.000 0.474 258 E N 0.075 120.179 120.200 -0.160 0.000 2.421 258 E HA 0.095 4.445 4.350 -0.000 0.000 0.253 258 E C 0.005 176.549 176.600 -0.093 0.000 1.277 258 E CA -0.396 55.940 56.400 -0.107 0.000 0.968 258 E CB 0.433 30.075 29.700 -0.096 0.000 1.040 258 E HN 0.474 nan 8.360 nan 0.000 0.512 259 V N -1.088 118.781 119.914 -0.076 0.000 2.572 259 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 259 V C 0.304 176.364 176.094 -0.055 0.000 1.039 259 V CA -0.642 61.613 62.300 -0.075 0.000 1.055 259 V CB 0.229 31.998 31.823 -0.091 0.000 0.969 259 V HN 0.618 nan 8.190 nan 0.000 0.482 260 A N 4.359 127.160 122.820 -0.031 0.000 2.445 260 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 260 A C 1.093 178.688 177.584 0.019 0.000 1.075 260 A CA 0.137 52.186 52.037 0.021 0.000 0.777 260 A CB -0.105 18.955 19.000 0.101 0.000 1.013 260 A HN 2.064 nan 8.150 nan 0.000 0.493 261 G N 1.038 109.862 108.800 0.041 0.000 2.192 261 G HA2 0.268 4.228 3.960 -0.000 0.000 0.258 261 G HA3 0.268 4.228 3.960 -0.000 0.000 0.258 261 G C 0.525 175.428 174.900 0.006 0.000 1.185 261 G CA 0.847 45.959 45.100 0.020 0.000 0.976 261 G HN 1.486 nan 8.290 nan 0.000 0.446 262 N N -0.317 118.367 118.700 -0.026 0.000 2.740 262 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 262 N C -0.042 175.425 175.510 -0.071 0.000 1.062 262 N CA 1.658 54.676 53.050 -0.053 0.000 0.704 262 N CB -1.174 37.284 38.487 -0.049 0.000 0.968 262 N HN 0.938 nan 8.380 nan 0.000 0.547 263 T N -1.954 112.562 114.554 -0.062 0.000 2.956 263 T HA 0.620 4.970 4.350 -0.000 0.000 0.312 263 T C -2.346 172.290 174.700 -0.107 0.000 1.151 263 T CA -1.053 61.002 62.100 -0.074 0.000 1.024 263 T CB 1.688 70.564 68.868 0.013 0.000 1.140 263 T HN -0.120 nan 8.240 nan 0.000 0.473 264 P HA 0.168 nan 4.420 nan 0.000 0.230 264 P C 0.397 177.539 177.300 -0.264 0.000 1.168 264 P CA 0.425 63.332 63.100 -0.322 0.000 0.793 264 P CB -0.040 31.423 31.700 -0.394 0.000 0.851 265 T N -1.617 112.930 114.554 -0.011 0.000 2.744 265 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 265 T C -0.036 174.759 174.700 0.157 0.000 0.957 265 T CA -0.765 61.409 62.100 0.124 0.000 1.002 265 T CB 0.536 69.553 68.868 0.248 0.000 0.919 265 T HN -0.237 nan 8.240 nan 0.000 0.468 266 N N 1.711 120.437 118.700 0.043 0.000 2.473 266 N HA 0.368 5.108 4.740 -0.000 0.000 0.291 266 N C -1.380 174.082 175.510 -0.080 0.000 1.083 266 N CA -0.402 52.629 53.050 -0.032 0.000 0.951 266 N CB 1.147 39.610 38.487 -0.039 0.000 1.164 266 N HN 0.912 nan 8.380 nan 0.000 0.480 267 H N 0.690 119.540 119.070 -0.366 0.000 3.287 267 H HA 0.180 4.736 4.556 -0.000 0.000 0.330 267 H C -1.143 173.977 175.328 -0.347 0.000 1.064 267 H CA -0.669 55.178 56.048 -0.334 0.000 1.544 267 H CB 0.585 30.097 29.762 -0.416 0.000 1.918 267 H HN 0.402 nan 8.280 nan 0.000 0.477 268 Q N 2.790 122.424 119.800 -0.277 0.000 2.248 268 Q HA 0.850 5.190 4.340 -0.000 0.000 0.263 268 Q C -1.191 174.460 176.000 -0.581 0.000 1.007 268 Q CA -1.135 54.378 55.803 -0.484 0.000 0.877 268 Q CB 2.088 30.556 28.738 -0.451 0.000 1.315 268 Q HN 0.535 nan 8.270 nan 0.000 0.454 269 A N 1.553 123.831 122.820 -0.905 0.000 2.398 269 A HA 0.761 5.081 4.320 -0.000 0.000 0.301 269 A C -1.155 175.729 177.584 -1.167 0.000 1.041 269 A CA -0.746 50.360 52.037 -1.553 0.000 0.711 269 A CB 0.843 19.212 19.000 -1.052 0.000 1.240 269 A HN 0.692 nan 8.150 nan 0.000 0.420 270 I N 3.472 123.255 120.570 -1.311 0.000 2.406 270 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 270 I C -0.439 175.706 176.117 0.046 0.000 0.999 270 I CA -0.549 60.511 61.300 -0.400 0.000 1.124 270 I CB 1.536 39.313 38.000 -0.371 0.000 1.289 270 I HN 0.708 nan 8.210 nan 0.000 0.441 271 I N 2.165 122.802 120.570 0.113 0.000 2.865 271 I HA 0.656 4.826 4.170 -0.000 0.000 0.302 271 I C -0.856 175.463 176.117 0.335 0.000 1.140 271 I CA -0.815 60.659 61.300 0.289 0.000 1.021 271 I CB 2.235 40.412 38.000 0.294 0.000 1.233 271 I HN 0.561 nan 8.210 nan 0.000 0.427 272 E N 3.744 124.170 120.200 0.376 0.000 2.191 272 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 272 E C -1.989 174.851 176.600 0.401 0.000 0.972 272 E CA -0.510 56.088 56.400 0.329 0.000 0.804 272 E CB 1.764 31.667 29.700 0.338 0.000 1.110 272 E HN 0.611 nan 8.360 nan 0.000 0.394 273 F N 4.121 124.172 119.950 0.167 0.000 2.622 273 F HA 0.290 4.817 4.527 -0.000 0.000 0.318 273 F C -1.022 174.853 175.800 0.126 0.000 1.135 273 F CA -0.895 57.195 58.000 0.150 0.000 1.015 273 F CB 1.370 40.439 39.000 0.116 0.000 1.275 273 F HN 0.616 nan 8.300 nan 0.000 0.457 274 N N 5.800 124.133 118.700 -0.612 0.000 2.696 274 N HA -0.282 4.458 4.740 -0.000 0.000 0.271 274 N C -0.274 175.141 175.510 -0.157 0.000 0.997 274 N CA 1.449 54.247 53.050 -0.421 0.000 0.801 274 N CB -0.931 37.233 38.487 -0.539 0.000 0.913 274 N HN 0.795 nan 8.380 nan 0.000 0.557 275 N N -2.228 116.404 118.700 -0.114 0.000 2.725 275 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 275 N C -0.394 175.021 175.510 -0.159 0.000 1.103 275 N CA 1.355 54.350 53.050 -0.092 0.000 0.707 275 N CB -0.628 37.837 38.487 -0.036 0.000 1.043 275 N HN 0.662 nan 8.380 nan 0.000 0.553 276 K N -0.418 119.840 120.400 -0.237 0.000 2.480 276 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 276 K C -0.829 175.403 176.600 -0.613 0.000 0.990 276 K CA -0.640 55.418 56.287 -0.382 0.000 0.857 276 K CB 1.910 34.278 32.500 -0.220 0.000 1.384 276 K HN 0.108 nan 8.250 nan 0.000 0.446 277 H N 0.864 119.687 119.070 -0.413 0.000 2.538 277 H HA 0.320 4.876 4.556 -0.000 0.000 0.353 277 H C -1.151 173.772 175.328 -0.676 0.000 1.109 277 H CA -0.567 55.269 56.048 -0.353 0.000 1.192 277 H CB 1.218 30.806 29.762 -0.290 0.000 1.555 277 H HN 0.448 nan 8.280 nan 0.000 0.518 278 Y N 1.089 121.389 120.300 0.001 0.000 2.409 278 Y HA 0.217 4.767 4.550 -0.000 0.000 0.343 278 Y C -0.544 175.336 175.900 -0.032 0.000 0.973 278 Y CA -0.986 57.096 58.100 -0.030 0.000 1.064 278 Y CB 1.779 40.242 38.460 0.005 0.000 1.207 278 Y HN 0.489 nan 8.280 nan 0.000 0.452 279 F N 5.175 125.084 119.950 -0.067 0.000 2.332 279 F HA 0.621 5.148 4.527 -0.000 0.000 0.368 279 F C -1.026 174.801 175.800 0.046 0.000 1.110 279 F CA -1.089 56.840 58.000 -0.118 0.000 1.087 279 F CB 0.137 39.010 39.000 -0.212 0.000 1.235 279 F HN 0.315 nan 8.300 nan 0.000 0.470 280 I N 7.919 128.211 120.570 -0.463 0.000 2.392 280 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 280 I C -0.808 174.982 176.117 -0.544 0.000 0.985 280 I CA -0.805 60.262 61.300 -0.389 0.000 1.221 280 I CB 1.125 38.935 38.000 -0.316 0.000 1.366 280 I HN 0.672 nan 8.210 nan 0.000 0.467 281 Y N 3.422 123.388 120.300 -0.557 0.000 2.840 281 Y HA 0.602 5.151 4.550 -0.000 0.000 0.324 281 Y C -0.983 174.773 175.900 -0.240 0.000 1.378 281 Y CA -1.256 56.549 58.100 -0.491 0.000 1.077 281 Y CB 1.171 39.321 38.460 -0.517 0.000 1.361 281 Y HN 0.590 nan 8.280 nan 0.000 0.459 282 H N -0.677 118.359 119.070 -0.056 0.000 2.834 282 H HA 0.859 5.415 4.556 -0.000 0.000 0.369 282 H C -1.348 173.994 175.328 0.023 0.000 1.174 282 H CA -0.502 55.475 56.048 -0.118 0.000 1.165 282 H CB 2.563 32.278 29.762 -0.077 0.000 1.820 282 H HN 1.030 nan 8.280 nan 0.000 0.558 283 T N -2.429 112.253 114.554 0.214 0.000 2.812 283 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 283 T C 0.431 175.155 174.700 0.041 0.000 1.159 283 T CA -0.539 61.653 62.100 0.154 0.000 1.008 283 T CB 1.386 70.317 68.868 0.105 0.000 1.289 283 T HN 0.780 nan 8.240 nan 0.000 0.514 284 G N -0.556 108.247 108.800 0.005 0.000 3.820 284 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 284 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 284 G C 0.721 175.608 174.900 -0.023 0.000 1.152 284 G CA -0.002 45.066 45.100 -0.054 0.000 0.921 284 G HN 1.131 nan 8.290 nan 0.000 0.544 285 A N 0.070 122.896 122.820 0.010 0.000 2.462 285 A HA 0.645 4.965 4.320 -0.000 0.000 0.261 285 A C 1.267 178.873 177.584 0.037 0.000 1.323 285 A CA 0.284 52.330 52.037 0.016 0.000 0.913 285 A CB 0.026 19.034 19.000 0.013 0.000 1.028 285 A HN 0.490 nan 8.150 nan 0.000 0.511 286 G N -0.039 108.818 108.800 0.096 0.000 2.521 286 G HA2 0.602 4.562 3.960 -0.000 0.000 0.323 286 G HA3 0.602 4.562 3.960 -0.000 0.000 0.323 286 G C -0.405 174.615 174.900 0.200 0.000 1.211 286 G CA -0.921 44.279 45.100 0.166 0.000 0.979 286 G HN 0.567 nan 8.290 nan 0.000 0.490 287 R N -0.246 120.350 120.500 0.160 0.000 2.795 287 R HA 0.649 4.989 4.340 -0.000 0.000 0.275 287 R C -2.828 173.540 176.300 0.114 0.000 0.981 287 R CA -1.659 54.527 56.100 0.143 0.000 0.917 287 R CB 0.833 31.169 30.300 0.061 0.000 1.202 287 R HN 0.418 nan 8.270 nan 0.000 0.469 288 P HA 0.194 nan 4.420 nan 0.000 0.284 288 P C -0.814 176.604 177.300 0.197 0.000 1.253 288 P CA -0.169 63.020 63.100 0.149 0.000 0.800 288 P CB 0.968 32.725 31.700 0.096 0.000 0.961 289 D N 0.691 121.147 120.400 0.093 0.000 2.699 289 D HA -0.123 4.517 4.640 -0.000 0.000 0.239 289 D C 0.336 176.608 176.300 -0.047 0.000 1.136 289 D CA 1.208 55.221 54.000 0.023 0.000 0.668 289 D CB -1.258 39.552 40.800 0.017 0.000 1.060 289 D HN 0.639 nan 8.370 nan 0.000 0.429 290 G N -0.387 108.404 108.800 -0.015 0.000 2.606 290 G HA2 0.668 4.628 3.960 -0.000 0.000 0.252 290 G HA3 0.668 4.628 3.960 -0.000 0.000 0.252 290 G C 0.728 175.515 174.900 -0.189 0.000 1.206 290 G CA 0.279 45.283 45.100 -0.161 0.000 0.861 290 G HN 1.141 nan 8.290 nan 0.000 0.561 291 G N -1.049 107.593 108.800 -0.263 0.000 2.350 291 G HA2 0.093 4.053 3.960 -0.000 0.000 0.276 291 G HA3 0.093 4.053 3.960 -0.000 0.000 0.276 291 G C 0.683 175.398 174.900 -0.308 0.000 1.313 291 G CA 0.506 45.465 45.100 -0.235 0.000 0.903 291 G HN 0.732 nan 8.290 nan 0.000 0.490 292 Q N -1.315 118.262 119.800 -0.372 0.000 2.182 292 Q HA -0.234 4.106 4.340 -0.000 0.000 0.213 292 Q C 1.190 176.850 176.000 -0.566 0.000 1.000 292 Q CA 2.840 58.326 55.803 -0.530 0.000 0.889 292 Q CB -0.222 28.047 28.738 -0.781 0.000 0.932 292 Q HN 0.576 nan 8.270 nan 0.000 0.415 293 Y N -1.499 118.618 120.300 -0.306 0.000 2.641 293 Y HA 0.404 4.954 4.550 -0.000 0.000 0.248 293 Y C -0.271 175.442 175.900 -0.311 0.000 1.170 293 Y CA -0.285 57.619 58.100 -0.326 0.000 1.201 293 Y CB 0.885 39.096 38.460 -0.414 0.000 1.232 293 Y HN -0.079 nan 8.280 nan 0.000 0.537 294 R N 0.765 121.052 120.500 -0.355 0.000 2.639 294 R HA 0.391 4.731 4.340 -0.000 0.000 0.273 294 R C -0.409 175.440 176.300 -0.753 0.000 1.732 294 R CA -0.286 55.321 56.100 -0.823 0.000 1.586 294 R CB 0.900 30.508 30.300 -1.153 0.000 1.263 294 R HN 0.115 nan 8.270 nan 0.000 0.615 295 R N 0.075 120.372 120.500 -0.338 0.000 2.691 295 R HA 0.592 4.932 4.340 -0.000 0.000 0.259 295 R C -0.422 175.922 176.300 0.074 0.000 1.048 295 R CA -0.666 55.325 56.100 -0.182 0.000 1.086 295 R CB 1.726 31.785 30.300 -0.403 0.000 1.166 295 R HN 0.146 nan 8.270 nan 0.000 0.526 296 S N 0.164 115.893 115.700 0.048 0.000 2.619 296 S HA 0.216 4.686 4.470 -0.000 0.000 0.280 296 S C -0.588 173.977 174.600 -0.058 0.000 1.150 296 S CA -0.866 57.368 58.200 0.057 0.000 0.978 296 S CB 1.948 65.190 63.200 0.070 0.000 1.041 296 S HN 0.251 nan 8.310 nan 0.000 0.485 297 V N 3.093 122.946 119.914 -0.102 0.000 2.788 297 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 297 V C 0.452 176.240 176.094 -0.510 0.000 1.069 297 V CA 0.683 62.825 62.300 -0.264 0.000 1.173 297 V CB 1.138 32.822 31.823 -0.232 0.000 0.925 297 V HN 0.964 nan 8.190 nan 0.000 0.492 298 S N 3.991 119.254 115.700 -0.729 0.000 2.627 298 S HA 0.791 5.261 4.470 -0.000 0.000 0.283 298 S C -0.818 173.283 174.600 -0.832 0.000 1.127 298 S CA -0.570 57.120 58.200 -0.851 0.000 0.863 298 S CB 1.927 64.514 63.200 -1.021 0.000 1.121 298 S HN 0.501 nan 8.310 nan 0.000 0.479 299 I N 1.284 121.600 120.570 -0.422 0.000 2.619 299 I HA 0.531 4.700 4.170 -0.000 0.000 0.292 299 I C -1.105 175.109 176.117 0.161 0.000 1.100 299 I CA -0.512 60.733 61.300 -0.092 0.000 1.043 299 I CB 2.175 40.136 38.000 -0.066 0.000 1.239 299 I HN 0.429 nan 8.210 nan 0.000 0.420 300 D N 3.316 123.911 120.400 0.325 0.000 2.559 300 D HA 0.273 4.912 4.640 -0.000 0.000 0.250 300 D C -1.131 175.234 176.300 0.109 0.000 1.135 300 D CA -0.531 53.610 54.000 0.234 0.000 0.955 300 D CB 2.736 43.684 40.800 0.246 0.000 1.442 300 D HN 0.487 nan 8.370 nan 0.000 0.471 301 E N 0.603 120.752 120.200 -0.086 0.000 2.343 301 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 301 E C -0.887 175.311 176.600 -0.670 0.000 1.047 301 E CA -0.447 55.661 56.400 -0.486 0.000 0.874 301 E CB 1.123 30.431 29.700 -0.653 0.000 1.033 301 E HN 0.232 nan 8.360 nan 0.000 0.409 302 L N 4.661 125.402 121.223 -0.803 0.000 2.313 302 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 302 L C -1.582 174.702 176.870 -0.977 0.000 1.013 302 L CA -0.484 53.903 54.840 -0.756 0.000 0.816 302 L CB 0.450 42.179 42.059 -0.549 0.000 1.236 302 L HN 0.453 nan 8.230 nan 0.000 0.419 303 F N 3.619 123.318 119.950 -0.417 0.000 2.495 303 F HA 0.473 5.000 4.527 -0.000 0.000 0.327 303 F C -0.653 174.873 175.800 -0.457 0.000 1.103 303 F CA -0.527 57.269 58.000 -0.340 0.000 0.949 303 F CB 1.204 40.094 39.000 -0.183 0.000 1.142 303 F HN 0.263 nan 8.300 nan 0.000 0.457 304 Y N 1.761 122.006 120.300 -0.093 0.000 2.310 304 Y HA 0.299 4.849 4.550 -0.000 0.000 0.326 304 Y C 0.583 176.493 175.900 0.017 0.000 1.151 304 Y CA -0.752 57.283 58.100 -0.108 0.000 1.195 304 Y CB 0.630 38.963 38.460 -0.212 0.000 1.210 304 Y HN 0.477 nan 8.280 nan 0.000 0.483 305 N N 3.915 122.734 118.700 0.198 0.000 2.503 305 N HA 0.120 4.859 4.740 -0.000 0.000 0.267 305 N C -1.841 173.773 175.510 0.173 0.000 1.214 305 N CA -1.452 51.686 53.050 0.147 0.000 0.959 305 N CB 0.794 39.347 38.487 0.111 0.000 1.142 305 N HN 0.351 nan 8.380 nan 0.000 0.455 306 P HA -0.110 nan 4.420 nan 0.000 0.221 306 P C 0.415 177.779 177.300 0.107 0.000 1.145 306 P CA 1.097 64.266 63.100 0.115 0.000 0.795 306 P CB 0.154 31.900 31.700 0.077 0.000 0.775 307 D N -2.188 118.275 120.400 0.106 0.000 2.349 307 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 307 D C 1.506 177.883 176.300 0.128 0.000 1.016 307 D CA 0.792 54.848 54.000 0.093 0.000 0.870 307 D CB -0.598 40.246 40.800 0.073 0.000 0.917 307 D HN 0.228 nan 8.370 nan 0.000 0.524 308 G N -0.213 108.706 108.800 0.198 0.000 2.278 308 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.210 308 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.210 308 G C 0.595 175.764 174.900 0.449 0.000 1.000 308 G CA 0.138 45.416 45.100 0.296 0.000 0.635 308 G HN 0.750 nan 8.290 nan 0.000 0.495 309 T N 0.358 115.114 114.554 0.337 0.000 2.855 309 T HA 0.506 4.856 4.350 -0.000 0.000 0.322 309 T C 0.664 175.543 174.700 0.299 0.000 1.088 309 T CA 0.280 62.606 62.100 0.377 0.000 1.104 309 T CB 1.205 70.220 68.868 0.245 0.000 0.996 309 T HN 0.640 nan 8.240 nan 0.000 0.549 310 I N 1.286 121.935 120.570 0.131 0.000 2.392 310 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 310 I C 0.833 176.854 176.117 -0.160 0.000 0.985 310 I CA -1.201 59.972 61.300 -0.212 0.000 1.221 310 I CB 1.330 38.963 38.000 -0.612 0.000 1.366 310 I HN 0.554 nan 8.210 nan 0.000 0.467 311 K N 5.092 125.406 120.400 -0.144 0.000 2.382 311 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 311 K C 0.232 176.721 176.600 -0.185 0.000 1.009 311 K CA -0.441 55.786 56.287 -0.100 0.000 0.970 311 K CB 0.650 33.123 32.500 -0.046 0.000 0.934 311 K HN 0.523 nan 8.250 nan 0.000 0.479 312 R N 2.600 123.010 120.500 -0.151 0.000 2.623 312 R HA 0.000 4.340 4.340 -0.000 0.000 0.271 312 R C 0.403 176.549 176.300 -0.257 0.000 1.043 312 R CA -0.353 55.622 56.100 -0.208 0.000 1.083 312 R CB 0.359 30.577 30.300 -0.137 0.000 0.974 312 R HN 0.442 nan 8.270 nan 0.000 0.436 313 I N 3.877 124.204 120.570 -0.405 0.000 2.813 313 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 313 I C 0.790 176.751 176.117 -0.259 0.000 1.196 313 I CA 0.402 61.441 61.300 -0.436 0.000 1.421 313 I CB 0.608 38.124 38.000 -0.807 0.000 1.365 313 I HN 0.360 nan 8.210 nan 0.000 0.591 317 T N 1.129 115.705 114.554 0.037 0.000 2.674 317 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 317 T C 1.826 176.533 174.700 0.012 0.000 1.039 317 T CA 1.955 64.067 62.100 0.019 0.000 1.150 317 T CB -0.352 68.522 68.868 0.010 0.000 0.864 317 T HN 0.837 nan 8.240 nan 0.000 0.427 318 E N 1.248 121.461 120.200 0.021 0.000 2.347 318 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 318 E C 1.685 178.301 176.600 0.027 0.000 1.008 318 E CA 0.717 57.128 56.400 0.019 0.000 0.852 318 E CB -0.825 28.889 29.700 0.023 0.000 0.783 318 E HN 0.521 nan 8.360 nan 0.000 0.505 319 G N 1.178 110.004 108.800 0.044 0.000 2.611 319 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 319 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 319 G C -0.148 174.802 174.900 0.083 0.000 1.233 319 G CA 0.430 45.568 45.100 0.063 0.000 0.993 319 G HN 0.305 nan 8.290 nan 0.000 0.553 320 V N 1.489 121.461 119.914 0.097 0.000 2.483 320 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 320 V C 1.032 177.195 176.094 0.114 0.000 1.035 320 V CA 0.184 62.571 62.300 0.145 0.000 0.896 320 V CB 1.144 33.109 31.823 0.236 0.000 0.986 320 V HN 1.744 nan 8.190 nan 0.000 0.447 321 A N 7.350 130.241 122.820 0.117 0.000 2.332 321 A HA 0.722 5.041 4.320 -0.000 0.000 0.258 321 A C -2.371 175.265 177.584 0.086 0.000 1.087 321 A CA -1.204 50.884 52.037 0.085 0.000 0.802 321 A CB -0.149 18.897 19.000 0.077 0.000 1.042 321 A HN 0.708 nan 8.150 nan 0.000 0.489 322 P HA 0.130 nan 4.420 nan 0.000 0.269 322 P C -0.610 176.724 177.300 0.056 0.000 1.209 322 P CA 0.056 63.171 63.100 0.025 0.000 0.776 322 P CB 0.328 32.026 31.700 -0.002 0.000 0.876 323 N N 1.425 120.166 118.700 0.068 0.000 2.725 323 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 323 N C -0.689 174.854 175.510 0.054 0.000 1.402 323 N CA -0.395 52.706 53.050 0.085 0.000 0.766 323 N CB 0.385 38.980 38.487 0.179 0.000 1.223 323 N HN 0.221 nan 8.380 nan 0.000 0.515 324 K N 1.455 121.862 120.400 0.012 0.000 2.298 324 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 324 K C 0.325 176.896 176.600 -0.048 0.000 1.032 324 K CA -0.135 56.151 56.287 -0.003 0.000 0.958 324 K CB 0.936 33.428 32.500 -0.014 0.000 0.978 324 K HN 0.334 nan 8.250 nan 0.000 0.472 325 S N 0.000 115.671 115.700 -0.049 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 325 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517