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 2hkr_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.015 0.000 1.382 74 E CA 0.000 56.406 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 1.963 121.889 119.914 0.021 0.000 2.577 75 V HA 0.314 4.436 4.120 0.003 0.000 0.303 75 V C -0.812 175.305 176.094 0.038 0.000 1.042 75 V CA -0.831 61.485 62.300 0.026 0.000 0.872 75 V CB 1.682 33.521 31.823 0.026 0.000 0.998 75 V HN 0.569 nan 8.190 nan 0.000 0.423 76 L N 5.642 126.888 121.223 0.038 0.000 2.410 76 L HA 0.595 4.936 4.340 0.003 0.000 0.273 76 L C 0.516 177.430 176.870 0.073 0.000 1.144 76 L CA 0.992 55.864 54.840 0.053 0.000 0.863 76 L CB 0.938 43.022 42.059 0.042 0.000 1.140 76 L HN 0.962 nan 8.230 nan 0.000 0.463 77 T N 1.911 116.541 114.554 0.128 0.000 2.908 77 T HA 0.894 5.246 4.350 0.003 0.000 0.290 77 T C 0.077 174.881 174.700 0.174 0.000 1.034 77 T CA -0.262 61.923 62.100 0.140 0.000 1.010 77 T CB 1.598 70.575 68.868 0.181 0.000 1.068 77 T HN 0.776 nan 8.240 nan 0.000 0.481 78 G N -0.968 107.841 108.800 0.016 0.000 2.971 78 G HA2 0.598 4.559 3.960 0.003 0.000 0.235 78 G HA3 0.598 4.559 3.960 0.003 0.000 0.235 78 G C 0.861 175.575 174.900 -0.310 0.000 1.351 78 G CA -0.553 44.529 45.100 -0.029 0.000 1.039 78 G HN 1.968 nan 8.290 nan 0.000 0.563 79 G N -1.679 107.012 108.800 -0.182 0.000 2.159 79 G HA2 -0.225 3.736 3.960 0.003 0.000 0.256 79 G HA3 -0.225 3.736 3.960 0.003 0.000 0.256 79 G C 0.384 175.148 174.900 -0.226 0.000 0.977 79 G CA 0.538 45.518 45.100 -0.200 0.000 0.652 79 G HN 0.801 nan 8.290 nan 0.000 0.531 80 H N 0.492 119.583 119.070 0.035 0.000 2.547 80 H HA 0.569 5.125 4.556 0.001 0.000 0.362 80 H C 0.436 175.786 175.328 0.036 0.000 1.181 80 H CA 0.534 56.600 56.048 0.030 0.000 1.376 80 H CB 1.363 31.141 29.762 0.026 0.000 1.488 80 H HN 0.215 nan 8.280 nan 0.000 0.583 81 S N 0.517 116.316 115.700 0.165 0.000 2.687 81 S HA 0.191 4.663 4.470 0.003 0.000 0.283 81 S C 0.251 174.900 174.600 0.081 0.000 1.170 81 S CA -0.901 57.360 58.200 0.102 0.000 1.008 81 S CB 1.584 64.828 63.200 0.072 0.000 1.026 81 S HN 0.299 nan 8.310 nan 0.000 0.541 82 V N 2.956 122.904 119.914 0.057 0.000 2.720 82 V HA -0.026 4.096 4.120 0.003 0.000 0.307 82 V C 1.573 177.668 176.094 0.001 0.000 1.071 82 V CA 0.776 63.087 62.300 0.019 0.000 1.199 82 V CB 0.919 32.750 31.823 0.013 0.000 0.900 82 V HN 1.126 nan 8.190 nan 0.000 0.494 83 S N 2.774 118.462 115.700 -0.020 0.000 2.527 83 S HA 0.296 4.767 4.470 0.003 0.000 0.222 83 S C 0.622 175.202 174.600 -0.034 0.000 0.985 83 S CA 0.312 58.497 58.200 -0.025 0.000 0.921 83 S CB 0.122 63.302 63.200 -0.035 0.000 0.772 83 S HN 1.080 nan 8.310 nan 0.000 0.529 84 A N 2.395 125.188 122.820 -0.045 0.000 2.356 84 A HA 0.802 5.124 4.320 0.003 0.000 0.323 84 A C -2.781 174.769 177.584 -0.056 0.000 1.119 84 A CA -2.304 49.700 52.037 -0.055 0.000 0.790 84 A CB 0.725 19.681 19.000 -0.073 0.000 1.273 84 A HN 0.273 nan 8.150 nan 0.000 0.452 85 P HA 0.085 nan 4.420 nan 0.000 0.272 85 P C 0.205 177.448 177.300 -0.096 0.000 1.223 85 P CA 0.064 63.126 63.100 -0.064 0.000 0.784 85 P CB 0.624 32.296 31.700 -0.047 0.000 0.923 86 Q N 0.959 120.660 119.800 -0.166 0.000 2.112 86 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 86 Q C 1.919 177.805 176.000 -0.189 0.000 0.987 86 Q CA 1.968 57.535 55.803 -0.393 0.000 0.858 86 Q CB -0.173 28.190 28.738 -0.625 0.000 0.905 86 Q HN 0.654 nan 8.270 nan 0.000 0.420 87 E N 0.173 120.345 120.200 -0.047 0.000 2.333 87 E HA -0.182 4.170 4.350 0.003 0.000 0.198 87 E C 0.843 177.565 176.600 0.203 0.000 1.007 87 E CA 1.006 57.462 56.400 0.093 0.000 0.845 87 E CB -0.110 29.632 29.700 0.070 0.000 0.766 87 E HN 0.283 nan 8.360 nan 0.000 0.507 88 N N 0.558 119.305 118.700 0.079 0.000 2.353 88 N HA 0.062 4.804 4.740 0.003 0.000 0.185 88 N C -0.191 175.400 175.510 0.136 0.000 1.098 88 N CA 0.193 53.233 53.050 -0.017 0.000 0.872 88 N CB 0.278 38.664 38.487 -0.169 0.000 0.970 88 N HN 0.145 nan 8.380 nan 0.000 0.467 89 R N 0.746 121.361 120.500 0.193 0.000 2.404 89 R HA 0.505 4.847 4.340 0.003 0.000 0.291 89 R C 0.158 176.544 176.300 0.143 0.000 1.025 89 R CA -0.454 55.700 56.100 0.090 0.000 0.991 89 R CB 1.434 31.766 30.300 0.054 0.000 1.053 89 R HN 0.125 nan 8.270 nan 0.000 0.479 90 I N -1.594 118.897 120.570 -0.132 0.000 3.002 90 I HA 0.520 4.692 4.170 0.003 0.000 0.310 90 I C -1.347 174.439 176.117 -0.552 0.000 1.087 90 I CA -1.316 59.863 61.300 -0.202 0.000 1.017 90 I CB 1.980 39.858 38.000 -0.203 0.000 1.226 90 I HN 0.417 nan 8.210 nan 0.000 0.443 91 Y N 3.000 123.299 120.300 -0.002 0.000 2.332 91 Y HA 0.572 5.124 4.550 0.003 0.000 0.326 91 Y C -0.553 175.343 175.900 -0.006 0.000 0.978 91 Y CA -0.911 57.190 58.100 0.002 0.000 1.205 91 Y CB 2.072 40.518 38.460 -0.023 0.000 1.131 91 Y HN 0.274 nan 8.280 nan 0.000 0.462 92 V N 5.238 125.214 119.914 0.103 0.000 2.328 92 V HA 0.222 4.344 4.120 0.003 0.000 0.278 92 V C -0.001 176.097 176.094 0.007 0.000 1.021 92 V CA -0.720 61.618 62.300 0.064 0.000 0.838 92 V CB 1.034 32.931 31.823 0.122 0.000 0.999 92 V HN 0.698 nan 8.190 nan 0.000 0.447 93 M N 4.867 124.447 119.600 -0.034 0.000 2.264 93 M HA 0.298 4.780 4.480 0.003 0.000 0.340 93 M C -0.305 175.906 176.300 -0.148 0.000 1.420 93 M CA -0.130 55.111 55.300 -0.098 0.000 1.254 93 M CB -0.058 32.481 32.600 -0.101 0.000 1.575 93 M HN 0.559 nan 8.290 nan 0.000 0.452 94 D N 2.425 122.697 120.400 -0.212 0.000 2.380 94 D HA 0.251 4.893 4.640 0.003 0.000 0.230 94 D C 0.255 176.458 176.300 -0.162 0.000 1.154 94 D CA 0.129 54.010 54.000 -0.199 0.000 0.859 94 D CB 0.962 41.576 40.800 -0.309 0.000 1.045 94 D HN 0.688 nan 8.370 nan 0.000 0.495 95 S N 1.627 117.248 115.700 -0.131 0.000 2.423 95 S HA -0.084 4.388 4.470 0.003 0.000 0.231 95 S C 0.944 175.513 174.600 -0.051 0.000 1.014 95 S CA 0.171 58.305 58.200 -0.109 0.000 0.965 95 S CB -0.092 63.057 63.200 -0.086 0.000 0.785 95 S HN 0.611 nan 8.310 nan 0.000 0.495 96 V N 1.938 121.842 119.914 -0.016 0.000 5.830 96 V HA -0.247 3.875 4.120 0.003 0.000 0.274 96 V C 0.832 176.950 176.094 0.039 0.000 0.632 96 V CA 0.695 63.014 62.300 0.031 0.000 0.594 96 V CB -2.462 29.386 31.823 0.042 0.000 0.249 96 V HN 0.531 nan 8.190 nan 0.000 0.697 97 F N 0.754 120.643 119.950 -0.101 0.000 2.202 97 F HA -0.192 4.337 4.527 0.004 0.000 0.301 97 F C 2.093 177.816 175.800 -0.127 0.000 1.082 97 F CA 2.429 60.361 58.000 -0.114 0.000 1.313 97 F CB 0.068 39.000 39.000 -0.114 0.000 1.024 97 F HN 0.344 nan 8.300 nan 0.000 0.495 98 M N -1.041 118.500 119.600 -0.099 0.000 2.358 98 M HA -0.142 4.340 4.480 0.003 0.000 0.264 98 M C 0.143 175.983 176.300 -0.767 0.000 1.064 98 M CA 1.499 56.575 55.300 -0.373 0.000 1.093 98 M CB -0.901 31.515 32.600 -0.307 0.000 1.401 98 M HN 0.125 nan 8.290 nan 0.000 0.440 99 H N -0.456 118.575 119.070 -0.065 0.000 2.511 99 H HA 0.187 4.747 4.556 0.006 0.000 0.228 99 H C 0.632 175.931 175.328 -0.047 0.000 1.424 99 H CA -0.403 55.617 56.048 -0.046 0.000 1.321 99 H CB 0.308 30.062 29.762 -0.013 0.000 1.720 99 H HN 0.095 nan 8.280 nan 0.000 0.512 100 L N 2.037 123.226 121.223 -0.057 0.000 2.362 100 L HA -0.078 4.264 4.340 0.003 0.000 0.219 100 L C 2.242 179.117 176.870 0.008 0.000 1.134 100 L CA 1.699 56.471 54.840 -0.113 0.000 0.807 100 L CB -0.339 41.541 42.059 -0.298 0.000 0.927 100 L HN 0.426 nan 8.230 nan 0.000 0.447 101 T N -4.131 110.535 114.554 0.187 0.000 3.113 101 T HA -0.096 4.255 4.350 0.003 0.000 0.263 101 T C 1.203 175.974 174.700 0.117 0.000 1.143 101 T CA 0.807 63.047 62.100 0.234 0.000 1.090 101 T CB -0.297 68.694 68.868 0.204 0.000 0.922 101 T HN 0.498 nan 8.240 nan 0.000 0.521 102 E N 1.914 122.161 120.200 0.079 0.000 3.167 102 E HA 0.229 4.581 4.350 0.003 0.000 0.210 102 E C -0.141 176.470 176.600 0.018 0.000 1.004 102 E CA -0.384 56.049 56.400 0.055 0.000 1.256 102 E CB 0.457 30.195 29.700 0.062 0.000 1.193 102 E HN 0.635 nan 8.360 nan 0.000 0.448 103 S N 1.233 116.916 115.700 -0.028 0.000 2.576 103 S HA 0.287 4.759 4.470 0.003 0.000 0.272 103 S C 0.219 174.769 174.600 -0.085 0.000 1.352 103 S CA -0.484 57.668 58.200 -0.080 0.000 1.021 103 S CB 1.152 64.271 63.200 -0.135 0.000 0.887 103 S HN 0.395 nan 8.310 nan 0.000 0.542 104 R N -0.376 120.039 120.500 -0.141 0.000 2.712 104 R HA 0.489 4.830 4.340 0.003 0.000 0.272 104 R C -2.219 173.945 176.300 -0.228 0.000 1.032 104 R CA -0.908 55.101 56.100 -0.151 0.000 0.874 104 R CB 0.449 30.703 30.300 -0.076 0.000 1.256 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 V N 2.449 122.266 119.914 -0.163 0.000 2.407 105 V HA 0.358 4.480 4.120 0.003 0.000 0.278 105 V C -0.282 175.801 176.094 -0.018 0.000 1.037 105 V CA -0.691 61.547 62.300 -0.103 0.000 0.900 105 V CB 0.907 32.710 31.823 -0.035 0.000 0.983 105 V HN 0.563 nan 8.190 nan 0.000 0.459 106 H N 3.111 122.199 119.070 0.029 0.000 2.489 106 H HA 0.525 5.082 4.556 0.003 0.000 0.322 106 H C -0.419 174.790 175.328 -0.197 0.000 1.091 106 H CA -0.690 55.332 56.048 -0.044 0.000 1.291 106 H CB 1.857 31.756 29.762 0.229 0.000 1.436 106 H HN 0.405 nan 8.280 nan 0.000 0.480 107 V N 5.353 125.015 119.914 -0.419 0.000 2.370 107 V HA 0.238 4.360 4.120 0.003 0.000 0.279 107 V C -0.494 175.196 176.094 -0.673 0.000 1.029 107 V CA -0.603 61.378 62.300 -0.531 0.000 0.870 107 V CB 0.166 31.712 31.823 -0.462 0.000 0.984 107 V HN 0.603 nan 8.190 nan 0.000 0.451 108 Y N 1.382 121.457 120.300 -0.375 0.000 2.562 108 Y HA 0.455 5.008 4.550 0.004 0.000 0.343 108 Y C 0.156 175.951 175.900 -0.175 0.000 1.025 108 Y CA -0.898 57.065 58.100 -0.228 0.000 1.082 108 Y CB 1.802 40.193 38.460 -0.115 0.000 1.264 108 Y HN 0.546 nan 8.280 nan 0.000 0.478 109 D N 1.429 121.863 120.400 0.057 0.000 2.347 109 D HA 0.012 4.654 4.640 0.003 0.000 0.235 109 D C 0.343 176.650 176.300 0.012 0.000 1.149 109 D CA -0.251 53.737 54.000 -0.019 0.000 0.850 109 D CB 0.614 41.374 40.800 -0.068 0.000 1.061 109 D HN 0.613 nan 8.370 nan 0.000 0.487 110 Y N 1.910 122.231 120.300 0.034 0.000 2.497 110 Y HA -0.089 4.462 4.550 0.003 0.000 0.292 110 Y C 1.959 177.878 175.900 0.032 0.000 1.137 110 Y CA 1.328 59.441 58.100 0.021 0.000 1.285 110 Y CB -0.800 37.681 38.460 0.035 0.000 0.991 110 Y HN 0.290 nan 8.280 nan 0.000 0.556 111 T N -1.594 112.668 114.554 -0.486 0.000 3.023 111 T HA -0.071 4.281 4.350 0.003 0.000 0.266 111 T C 1.028 175.666 174.700 -0.103 0.000 1.093 111 T CA 1.107 63.018 62.100 -0.314 0.000 1.129 111 T CB -0.453 68.185 68.868 -0.383 0.000 0.899 111 T HN 0.636 nan 8.240 nan 0.000 0.491 112 N N -0.471 118.187 118.700 -0.070 0.000 2.036 112 N HA 0.229 4.971 4.740 0.003 0.000 0.228 112 N C 1.296 176.816 175.510 0.017 0.000 1.368 112 N CA 0.380 53.416 53.050 -0.023 0.000 0.846 112 N CB -0.052 38.416 38.487 -0.033 0.000 1.145 112 N HN 0.519 nan 8.380 nan 0.000 0.502 113 G N 0.877 109.704 108.800 0.046 0.000 2.162 113 G HA2 -0.365 3.597 3.960 0.003 0.000 0.260 113 G HA3 -0.365 3.597 3.960 0.003 0.000 0.260 113 G C -0.181 174.867 174.900 0.246 0.000 0.976 113 G CA 0.526 45.690 45.100 0.106 0.000 0.655 113 G HN 0.684 nan 8.290 nan 0.000 0.533 114 K N -0.045 120.455 120.400 0.167 0.000 2.298 114 K HA 0.471 4.792 4.320 0.003 0.000 0.280 114 K C -0.034 176.624 176.600 0.098 0.000 1.032 114 K CA -0.875 55.491 56.287 0.131 0.000 0.958 114 K CB 0.145 32.666 32.500 0.034 0.000 0.978 114 K HN 0.075 nan 8.250 nan 0.000 0.472 115 F N 5.874 125.711 119.950 -0.188 0.000 2.506 115 F HA 0.097 4.626 4.527 0.003 0.000 0.371 115 F C 0.406 176.005 175.800 -0.336 0.000 1.078 115 F CA 0.014 57.663 58.000 -0.584 0.000 1.195 115 F CB 0.454 39.141 39.000 -0.522 0.000 1.099 115 F HN 0.536 nan 8.300 nan 0.000 0.548 116 L N 5.023 125.826 121.223 -0.700 0.000 2.575 116 L HA 0.469 4.811 4.340 0.003 0.000 0.228 116 L C 1.011 177.646 176.870 -0.392 0.000 1.075 116 L CA 0.394 55.000 54.840 -0.390 0.000 0.867 116 L CB -0.222 41.651 42.059 -0.310 0.000 1.097 116 L HN 0.851 nan 8.230 nan 0.000 0.485 117 G N 0.452 108.776 108.800 -0.792 0.000 2.343 117 G HA2 0.404 4.366 3.960 0.003 0.000 0.289 117 G HA3 0.404 4.366 3.960 0.003 0.000 0.289 117 G C -1.677 172.949 174.900 -0.456 0.000 1.295 117 G CA -0.274 44.589 45.100 -0.395 0.000 0.869 117 G HN -0.041 nan 8.290 nan 0.000 0.522 118 M N -1.877 117.671 119.600 -0.087 0.000 2.682 118 M HA 0.833 5.315 4.480 0.003 0.000 0.272 118 M C -1.500 174.787 176.300 -0.023 0.000 1.232 118 M CA -0.993 54.312 55.300 0.009 0.000 0.849 118 M CB 1.849 34.602 32.600 0.256 0.000 1.695 118 M HN 0.837 nan 8.290 nan 0.000 0.481 119 V N 1.982 121.823 119.914 -0.121 0.000 2.483 119 V HA 0.694 4.816 4.120 0.003 0.000 0.297 119 V C -2.392 173.533 176.094 -0.283 0.000 1.027 119 V CA -1.241 60.822 62.300 -0.394 0.000 0.855 119 V CB 1.939 33.335 31.823 -0.712 0.000 0.995 119 V HN 0.817 nan 8.190 nan 0.000 0.424 120 P HA 0.227 nan 4.420 nan 0.000 0.276 120 P C 0.196 177.468 177.300 -0.047 0.000 1.230 120 P CA 0.047 63.129 63.100 -0.031 0.000 0.776 120 P CB 1.069 32.830 31.700 0.103 0.000 0.888 121 T N -0.783 113.744 114.554 -0.045 0.000 3.393 121 T HA 0.538 4.890 4.350 0.003 0.000 0.298 121 T C 0.715 175.365 174.700 -0.083 0.000 1.004 121 T CA 0.273 62.337 62.100 -0.060 0.000 0.956 121 T CB -0.462 68.344 68.868 -0.104 0.000 1.182 121 T HN 0.597 nan 8.240 nan 0.000 0.497 122 A N 1.876 124.672 122.820 -0.040 0.000 5.578 122 A HA -0.169 4.152 4.320 0.003 0.000 0.312 122 A C -0.024 177.555 177.584 -0.009 0.000 1.861 122 A CA 0.825 52.831 52.037 -0.052 0.000 0.719 122 A CB -1.743 17.071 19.000 -0.309 0.000 1.323 122 A HN 1.132 nan 8.150 nan 0.000 0.387 123 F N 2.377 122.238 119.950 -0.147 0.000 2.444 123 F HA 0.482 5.010 4.527 0.002 0.000 0.360 123 F C 0.978 176.745 175.800 -0.055 0.000 1.106 123 F CA 0.536 58.492 58.000 -0.073 0.000 1.170 123 F CB -0.166 38.811 39.000 -0.038 0.000 1.113 123 F HN 1.007 nan 8.300 nan 0.000 0.521 124 N N 3.662 121.995 118.700 -0.613 0.000 2.667 124 N HA -0.184 4.558 4.740 0.003 0.000 0.263 124 N C -0.176 175.234 175.510 -0.168 0.000 1.038 124 N CA 0.751 53.517 53.050 -0.472 0.000 0.749 124 N CB -0.908 37.188 38.487 -0.653 0.000 0.892 124 N HN 0.995 nan 8.380 nan 0.000 0.546 125 G N 0.826 109.533 108.800 -0.156 0.000 2.544 125 G HA2 0.282 4.244 3.960 0.003 0.000 0.242 125 G HA3 0.282 4.244 3.960 0.003 0.000 0.242 125 G C -0.437 174.395 174.900 -0.114 0.000 1.247 125 G CA -0.273 44.770 45.100 -0.095 0.000 0.840 125 G HN 0.611 nan 8.290 nan 0.000 0.578 126 H N -0.955 117.992 119.070 -0.205 0.000 2.731 126 H HA 0.648 5.206 4.556 0.003 0.000 0.368 126 H C -0.927 174.368 175.328 -0.055 0.000 1.168 126 H CA -0.641 55.314 56.048 -0.154 0.000 1.181 126 H CB 2.594 32.194 29.762 -0.270 0.000 1.743 126 H HN 0.412 nan 8.280 nan 0.000 0.547 127 V N 1.771 121.852 119.914 0.279 0.000 3.012 127 V HA 0.321 4.443 4.120 0.003 0.000 0.307 127 V C -1.620 174.664 176.094 0.318 0.000 1.166 127 V CA -0.425 62.057 62.300 0.303 0.000 0.974 127 V CB 2.467 34.332 31.823 0.070 0.000 1.040 127 V HN 0.995 nan 8.190 nan 0.000 0.428 128 Q N 3.608 123.517 119.800 0.181 0.000 2.534 128 Q HA 0.773 5.114 4.340 0.003 0.000 0.290 128 Q C -2.161 173.692 176.000 -0.245 0.000 0.991 128 Q CA -0.919 54.850 55.803 -0.057 0.000 0.783 128 Q CB 2.367 31.027 28.738 -0.130 0.000 1.470 128 Q HN 0.487 nan 8.270 nan 0.000 0.406 129 V N 1.750 121.441 119.914 -0.372 0.000 2.532 129 V HA 0.397 4.519 4.120 0.003 0.000 0.295 129 V C 0.262 176.071 176.094 -0.474 0.000 1.041 129 V CA -0.433 61.535 62.300 -0.553 0.000 0.926 129 V CB 1.511 32.900 31.823 -0.724 0.000 0.992 129 V HN 0.917 nan 8.190 nan 0.000 0.457 130 S N 3.260 118.577 115.700 -0.637 0.000 2.563 130 S HA 0.035 4.507 4.470 0.003 0.000 0.284 130 S C 0.962 175.448 174.600 -0.190 0.000 1.331 130 S CA -0.277 57.675 58.200 -0.414 0.000 1.047 130 S CB 0.234 63.187 63.200 -0.412 0.000 0.859 130 S HN 0.694 nan 8.310 nan 0.000 0.514 131 N N 2.175 120.831 118.700 -0.072 0.000 2.205 131 N HA -0.124 4.617 4.740 0.003 0.000 0.186 131 N C 1.063 176.562 175.510 -0.018 0.000 1.015 131 N CA 1.553 54.582 53.050 -0.035 0.000 0.862 131 N CB -0.551 37.935 38.487 -0.002 0.000 0.986 131 N HN 0.942 nan 8.380 nan 0.000 0.429 132 D N -1.086 119.303 120.400 -0.018 0.000 2.349 132 D HA 0.086 4.728 4.640 0.003 0.000 0.224 132 D C 1.239 177.555 176.300 0.027 0.000 1.029 132 D CA 0.670 54.674 54.000 0.007 0.000 0.879 132 D CB -0.471 40.333 40.800 0.008 0.000 0.906 132 D HN 0.210 nan 8.370 nan 0.000 0.528 133 G N 0.616 109.417 108.800 0.002 0.000 2.184 133 G HA2 -0.408 3.554 3.960 0.003 0.000 0.264 133 G HA3 -0.408 3.554 3.960 0.003 0.000 0.264 133 G C 1.123 176.111 174.900 0.148 0.000 0.975 133 G CA 0.629 45.797 45.100 0.113 0.000 0.642 133 G HN 0.483 nan 8.290 nan 0.000 0.536 134 K N -0.675 119.739 120.400 0.024 0.000 2.262 134 K HA 0.128 4.450 4.320 0.003 0.000 0.200 134 K C 0.808 177.402 176.600 -0.010 0.000 1.049 134 K CA 0.684 56.989 56.287 0.031 0.000 0.979 134 K CB 0.112 32.621 32.500 0.015 0.000 0.773 134 K HN 0.180 nan 8.250 nan 0.000 0.474 135 K N 0.702 121.022 120.400 -0.133 0.000 2.443 135 K HA 0.438 4.760 4.320 0.003 0.000 0.251 135 K C -0.677 175.691 176.600 -0.386 0.000 0.972 135 K CA -0.596 55.582 56.287 -0.182 0.000 0.833 135 K CB 2.220 34.627 32.500 -0.155 0.000 1.317 135 K HN -0.098 nan 8.250 nan 0.000 0.441 136 I N 2.068 122.507 120.570 -0.218 0.000 2.404 136 I HA 0.341 4.513 4.170 0.003 0.000 0.293 136 I C -0.664 175.425 176.117 -0.047 0.000 0.992 136 I CA -0.882 60.263 61.300 -0.258 0.000 1.149 136 I CB 0.908 38.830 38.000 -0.131 0.000 1.315 136 I HN 0.379 nan 8.210 nan 0.000 0.446 137 Y N 3.663 124.010 120.300 0.078 0.000 2.341 137 Y HA 0.503 5.054 4.550 0.003 0.000 0.337 137 Y C 0.665 176.776 175.900 0.352 0.000 1.014 137 Y CA -0.961 57.276 58.100 0.229 0.000 1.111 137 Y CB 1.975 40.525 38.460 0.150 0.000 1.194 137 Y HN 0.498 nan 8.280 nan 0.000 0.462 138 T N 1.154 116.017 114.554 0.516 0.000 2.924 138 T HA 0.688 5.040 4.350 0.003 0.000 0.291 138 T C -0.802 173.968 174.700 0.117 0.000 1.045 138 T CA -1.000 61.271 62.100 0.285 0.000 1.015 138 T CB 2.150 71.089 68.868 0.118 0.000 1.103 138 T HN 0.717 nan 8.240 nan 0.000 0.496 139 M N 2.129 121.570 119.600 -0.265 0.000 2.327 139 M HA 0.612 5.094 4.480 0.003 0.000 0.298 139 M C -1.177 175.001 176.300 -0.202 0.000 1.065 139 M CA -0.129 54.941 55.300 -0.383 0.000 0.916 139 M CB 1.960 33.945 32.600 -1.025 0.000 1.630 139 M HN 1.046 nan 8.290 nan 0.000 0.442 140 T N 1.540 116.023 114.554 -0.119 0.000 2.711 140 T HA 0.607 4.959 4.350 0.003 0.000 0.302 140 T C -1.601 173.017 174.700 -0.137 0.000 1.373 140 T CA -0.327 61.691 62.100 -0.135 0.000 1.000 140 T CB 2.159 70.897 68.868 -0.217 0.000 1.483 140 T HN 0.689 nan 8.240 nan 0.000 0.499 141 T N 2.096 116.555 114.554 -0.159 0.000 2.848 141 T HA 0.687 5.039 4.350 0.003 0.000 0.285 141 T C -1.570 172.969 174.700 -0.268 0.000 0.995 141 T CA -0.250 61.776 62.100 -0.123 0.000 0.970 141 T CB 0.576 69.466 68.868 0.037 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.466 121.723 120.300 -0.072 0.000 2.528 142 Y HA 0.556 5.107 4.550 0.002 0.000 0.335 142 Y C 0.896 176.641 175.900 -0.259 0.000 1.093 142 Y CA -1.000 57.064 58.100 -0.060 0.000 1.134 142 Y CB 1.512 39.951 38.460 -0.035 0.000 1.253 142 Y HN 0.570 nan 8.280 nan 0.000 0.478 143 H N 0.110 119.268 119.070 0.146 0.000 2.865 143 H HA 0.202 4.759 4.556 0.002 0.000 0.372 143 H C 0.023 175.385 175.328 0.057 0.000 1.173 143 H CA -0.629 55.457 56.048 0.063 0.000 1.147 143 H CB 2.173 31.933 29.762 -0.004 0.000 1.805 143 H HN 0.800 nan 8.280 nan 0.000 0.553 144 E N 0.721 121.009 120.200 0.146 0.000 2.130 144 E HA -0.149 4.203 4.350 0.003 0.000 0.196 144 E C 0.491 177.130 176.600 0.066 0.000 0.998 144 E CA 1.076 57.519 56.400 0.072 0.000 0.806 144 E CB 0.331 30.058 29.700 0.045 0.000 0.738 144 E HN 0.214 nan 8.360 nan 0.000 0.459 145 R N -0.421 120.123 120.500 0.074 0.000 2.690 145 R HA 0.271 4.613 4.340 0.003 0.000 0.419 145 R C 0.710 177.029 176.300 0.032 0.000 1.090 145 R CA -0.136 55.989 56.100 0.041 0.000 1.064 145 R CB 0.105 30.414 30.300 0.015 0.000 1.391 145 R HN 0.206 nan 8.270 nan 0.000 0.586 146 I N -0.673 119.946 120.570 0.081 0.000 4.701 146 I HA -0.475 3.696 4.170 0.003 0.000 0.046 146 I C 1.374 177.430 176.117 -0.102 0.000 0.626 146 I CA 2.535 63.868 61.300 0.055 0.000 0.723 146 I CB -1.392 36.633 38.000 0.041 0.000 0.675 146 I HN 0.265 nan 8.210 nan 0.000 0.157 147 T N 0.136 114.613 114.554 -0.128 0.000 3.069 147 T HA 0.368 4.720 4.350 0.003 0.000 0.252 147 T C 0.363 174.933 174.700 -0.216 0.000 1.053 147 T CA 0.245 62.219 62.100 -0.210 0.000 0.964 147 T CB -0.021 68.771 68.868 -0.127 0.000 1.005 147 T HN 0.746 nan 8.240 nan 0.000 0.532 148 R N -0.770 119.634 120.500 -0.160 0.000 2.752 148 R HA 0.677 5.019 4.340 0.003 0.000 0.271 148 R C -0.094 176.190 176.300 -0.026 0.000 1.026 148 R CA -0.603 55.431 56.100 -0.111 0.000 0.901 148 R CB 0.476 30.739 30.300 -0.062 0.000 1.243 148 R HN 0.368 nan 8.270 nan 0.000 0.463 149 G N 0.910 109.718 108.800 0.013 0.000 2.710 149 G HA2 -0.185 3.776 3.960 0.003 0.000 0.668 149 G HA3 -0.185 3.776 3.960 0.003 0.000 0.668 149 G C -1.244 173.739 174.900 0.139 0.000 1.320 149 G CA -0.215 44.923 45.100 0.062 0.000 0.860 149 G HN 0.794 nan 8.290 nan 0.000 0.538 150 K N 0.059 120.517 120.400 0.098 0.000 2.401 150 K HA 0.361 4.682 4.320 0.003 0.000 0.278 150 K C 0.954 177.590 176.600 0.059 0.000 1.018 150 K CA -0.276 56.059 56.287 0.079 0.000 0.981 150 K CB 0.397 32.914 32.500 0.028 0.000 0.933 150 K HN 0.681 nan 8.250 nan 0.000 0.477 151 R N 1.879 122.370 120.500 -0.015 0.000 2.441 151 R HA 0.134 4.475 4.340 0.003 0.000 0.284 151 R C -1.120 175.080 176.300 -0.166 0.000 1.070 151 R CA -0.126 55.785 56.100 -0.315 0.000 1.047 151 R CB 0.852 31.009 30.300 -0.240 0.000 1.016 151 R HN 0.530 nan 8.270 nan 0.000 0.477 152 S N 3.258 118.861 115.700 -0.161 0.000 2.756 152 S HA 0.202 4.674 4.470 0.003 0.000 0.303 152 S C -1.601 173.002 174.600 0.006 0.000 1.135 152 S CA -0.913 57.268 58.200 -0.032 0.000 1.066 152 S CB 1.387 64.609 63.200 0.035 0.000 1.008 152 S HN 0.567 nan 8.310 nan 0.000 0.482 153 D N 2.644 123.030 120.400 -0.023 0.000 2.210 153 D HA 0.537 5.179 4.640 0.003 0.000 0.249 153 D C 0.045 176.363 176.300 0.031 0.000 1.078 153 D CA -0.126 53.867 54.000 -0.011 0.000 0.875 153 D CB 1.558 42.331 40.800 -0.046 0.000 1.175 153 D HN 0.384 nan 8.370 nan 0.000 0.440 154 V N -0.791 119.165 119.914 0.069 0.000 3.114 154 V HA 0.667 4.789 4.120 0.003 0.000 0.308 154 V C -0.684 175.479 176.094 0.115 0.000 1.168 154 V CA -0.916 61.458 62.300 0.123 0.000 1.015 154 V CB 1.894 33.855 31.823 0.229 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.084 122.093 119.914 0.160 0.000 2.472 155 V HA 0.556 4.678 4.120 0.003 0.000 0.290 155 V C -0.033 176.234 176.094 0.289 0.000 1.037 155 V CA -0.257 62.172 62.300 0.215 0.000 0.908 155 V CB 1.476 33.433 31.823 0.223 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.828 123.270 120.200 0.403 0.000 2.199 156 E HA 0.571 4.923 4.350 0.003 0.000 0.269 156 E C -1.427 175.500 176.600 0.544 0.000 0.899 156 E CA -0.725 55.989 56.400 0.522 0.000 0.772 156 E CB 2.609 32.802 29.700 0.822 0.000 1.155 156 E HN 0.410 nan 8.360 nan 0.000 0.408 157 V N 2.801 122.910 119.914 0.325 0.000 2.394 157 V HA 0.316 4.438 4.120 0.003 0.000 0.282 157 V C -0.943 175.231 176.094 0.133 0.000 1.031 157 V CA -0.656 61.837 62.300 0.321 0.000 0.881 157 V CB 0.222 32.148 31.823 0.172 0.000 0.982 157 V HN 0.595 nan 8.190 nan 0.000 0.451 158 W N 1.800 123.144 121.300 0.072 0.000 2.761 158 W HA 0.479 5.139 4.660 -0.000 0.000 0.340 158 W C -0.098 176.423 176.519 0.004 0.000 1.072 158 W CA -0.928 56.444 57.345 0.044 0.000 1.215 158 W CB 1.174 30.697 29.460 0.106 0.000 1.420 158 W HN 0.558 nan 8.180 nan 0.000 0.519 159 D N 1.008 121.522 120.400 0.189 0.000 2.390 159 D HA 0.335 4.977 4.640 0.003 0.000 0.249 159 D C 1.057 177.464 176.300 0.178 0.000 1.144 159 D CA 0.447 54.526 54.000 0.130 0.000 0.880 159 D CB 1.561 42.410 40.800 0.082 0.000 1.182 159 D HN 0.426 nan 8.370 nan 0.000 0.451 160 A N 3.574 126.473 122.820 0.131 0.000 1.968 160 A HA -0.123 4.199 4.320 0.003 0.000 0.217 160 A C 1.596 179.298 177.584 0.197 0.000 1.169 160 A CA 1.154 53.295 52.037 0.173 0.000 0.638 160 A CB -0.101 19.020 19.000 0.200 0.000 0.812 160 A HN 0.645 nan 8.150 nan 0.000 0.446 161 D N -0.743 119.743 120.400 0.143 0.000 2.262 161 D HA 0.033 4.675 4.640 0.003 0.000 0.212 161 D C 1.698 178.064 176.300 0.110 0.000 0.964 161 D CA 0.946 55.013 54.000 0.112 0.000 0.875 161 D CB -0.094 40.751 40.800 0.074 0.000 0.996 161 D HN 0.408 nan 8.370 nan 0.000 0.497 162 K N 0.237 120.706 120.400 0.116 0.000 2.400 162 K HA 0.216 4.537 4.320 0.003 0.000 0.194 162 K C 0.320 177.025 176.600 0.174 0.000 1.033 162 K CA -0.057 56.301 56.287 0.119 0.000 1.021 162 K CB 0.673 33.224 32.500 0.085 0.000 0.808 162 K HN -0.022 nan 8.250 nan 0.000 0.505 163 L N 2.334 123.694 121.223 0.229 0.000 3.660 163 L HA -0.229 4.112 4.340 0.003 0.000 0.440 163 L C -0.434 176.755 176.870 0.532 0.000 1.262 163 L CA 0.524 55.573 54.840 0.347 0.000 0.837 163 L CB -2.323 39.873 42.059 0.229 0.000 1.689 163 L HN 0.305 nan 8.230 nan 0.000 0.890 164 T N -3.137 111.664 114.554 0.411 0.000 2.885 164 T HA 0.590 4.942 4.350 0.003 0.000 0.285 164 T C -0.436 174.115 174.700 -0.248 0.000 1.019 164 T CA -0.785 61.413 62.100 0.162 0.000 1.010 164 T CB 2.317 71.214 68.868 0.049 0.000 1.022 164 T HN 0.148 nan 8.240 nan 0.000 0.466 165 F N 1.631 120.958 119.950 -1.039 0.000 2.484 165 F HA 0.346 4.875 4.527 0.003 0.000 0.360 165 F C 0.992 176.448 175.800 -0.573 0.000 1.101 165 F CA -0.228 56.940 58.000 -1.387 0.000 1.251 165 F CB 0.689 38.963 39.000 -1.211 0.000 1.132 165 F HN 0.843 nan 8.300 nan 0.000 0.570 166 E N 3.485 122.861 120.200 -1.372 0.000 2.357 166 E HA 0.112 4.464 4.350 0.003 0.000 0.202 166 E C -0.599 175.331 176.600 -1.116 0.000 0.855 166 E CA -0.073 55.775 56.400 -0.920 0.000 1.048 166 E CB 0.507 29.947 29.700 -0.433 0.000 1.037 166 E HN 0.596 nan 8.360 nan 0.000 0.499 167 K N 0.818 120.524 120.400 -1.156 0.000 2.551 167 K HA 0.405 4.727 4.320 0.003 0.000 0.269 167 K C -1.465 175.050 176.600 -0.142 0.000 0.949 167 K CA -0.798 55.138 56.287 -0.586 0.000 0.849 167 K CB 2.329 34.691 32.500 -0.229 0.000 1.411 167 K HN -0.113 nan 8.250 nan 0.000 0.432 168 E N 2.815 123.138 120.200 0.204 0.000 2.166 168 E HA 0.382 4.734 4.350 0.003 0.000 0.275 168 E C -1.169 175.525 176.600 0.156 0.000 0.941 168 E CA -0.869 55.707 56.400 0.293 0.000 0.784 168 E CB 1.167 31.056 29.700 0.314 0.000 1.115 168 E HN 0.541 nan 8.360 nan 0.000 0.399 169 I N 3.397 124.058 120.570 0.152 0.000 2.362 169 I HA 0.185 4.357 4.170 0.003 0.000 0.289 169 I C -0.244 175.939 176.117 0.111 0.000 0.994 169 I CA -0.691 60.677 61.300 0.114 0.000 1.158 169 I CB 1.913 39.977 38.000 0.106 0.000 1.315 169 I HN 0.418 nan 8.210 nan 0.000 0.451 170 S N 7.121 122.869 115.700 0.081 0.000 2.531 170 S HA 0.474 4.946 4.470 0.003 0.000 0.279 170 S C -0.111 174.486 174.600 -0.004 0.000 1.305 170 S CA -0.397 57.827 58.200 0.040 0.000 1.058 170 S CB 0.451 63.663 63.200 0.020 0.000 0.899 170 S HN 0.329 nan 8.310 nan 0.000 0.493 171 L N 4.154 125.336 121.223 -0.069 0.000 2.322 171 L HA 0.560 4.902 4.340 0.003 0.000 0.269 171 L C -2.082 174.611 176.870 -0.294 0.000 1.012 171 L CA -2.617 52.076 54.840 -0.244 0.000 0.815 171 L CB 1.159 43.135 42.059 -0.137 0.000 1.295 171 L HN 0.375 nan 8.230 nan 0.000 0.438 172 P HA 0.099 nan 4.420 nan 0.000 0.269 172 P C -2.513 174.690 177.300 -0.162 0.000 1.215 172 P CA -1.306 61.627 63.100 -0.278 0.000 0.780 172 P CB -0.116 31.398 31.700 -0.311 0.000 0.898 173 P HA 0.094 nan 4.420 nan 0.000 0.225 173 P C 0.045 177.331 177.300 -0.024 0.000 1.768 173 P CA 0.204 63.271 63.100 -0.055 0.000 0.943 173 P CB -0.595 31.081 31.700 -0.041 0.000 1.936 174 K N -0.029 120.356 120.400 -0.026 0.000 2.625 174 K HA 0.175 4.497 4.320 0.003 0.000 0.190 174 K C 0.278 176.892 176.600 0.024 0.000 1.174 174 K CA -0.739 55.557 56.287 0.014 0.000 1.103 174 K CB 0.078 32.591 32.500 0.023 0.000 0.900 174 K HN -0.039 nan 8.250 nan 0.000 0.540 175 R N 0.598 121.096 120.500 -0.005 0.000 2.679 175 R HA 0.178 4.519 4.340 0.003 0.000 0.268 175 R C 0.073 176.375 176.300 0.002 0.000 1.044 175 R CA -0.534 55.554 56.100 -0.019 0.000 1.105 175 R CB 0.351 30.613 30.300 -0.064 0.000 0.989 175 R HN 0.022 nan 8.270 nan 0.000 0.447 176 V N 3.005 122.906 119.914 -0.023 0.000 2.540 176 V HA -0.004 4.118 4.120 0.003 0.000 0.297 176 V C -0.362 175.752 176.094 0.033 0.000 1.024 176 V CA 0.549 62.882 62.300 0.055 0.000 1.105 176 V CB 0.317 32.166 31.823 0.043 0.000 0.938 176 V HN 0.840 nan 8.190 nan 0.000 0.482 177 Q N 5.409 125.302 119.800 0.156 0.000 2.372 177 Q HA 0.709 5.051 4.340 0.003 0.000 0.259 177 Q C 0.072 176.221 176.000 0.248 0.000 0.993 177 Q CA 0.086 56.008 55.803 0.200 0.000 0.854 177 Q CB 1.783 30.686 28.738 0.274 0.000 1.231 177 Q HN 1.070 nan 8.270 nan 0.000 0.462 178 G N 1.360 110.334 108.800 0.290 0.000 2.356 178 G HA2 0.272 4.234 3.960 0.003 0.000 0.294 178 G HA3 0.272 4.234 3.960 0.003 0.000 0.294 178 G C -1.244 173.834 174.900 0.297 0.000 1.423 178 G CA -1.036 44.252 45.100 0.313 0.000 0.806 178 G HN 0.420 nan 8.290 nan 0.000 0.527 179 L N 0.567 121.927 121.223 0.227 0.000 2.482 179 L HA 0.155 4.497 4.340 0.003 0.000 0.273 179 L C 0.533 177.440 176.870 0.062 0.000 1.228 179 L CA -0.479 54.381 54.840 0.034 0.000 0.827 179 L CB 0.332 42.344 42.059 -0.078 0.000 1.099 179 L HN 0.455 nan 8.230 nan 0.000 0.494 180 N N 1.861 120.450 118.700 -0.186 0.000 3.254 180 N HA 0.086 4.828 4.740 0.003 0.000 0.308 180 N C -0.797 174.695 175.510 -0.029 0.000 1.281 180 N CA 0.052 52.992 53.050 -0.182 0.000 1.212 180 N CB -0.127 38.169 38.487 -0.318 0.000 1.478 180 N HN 0.353 nan 8.380 nan 0.000 0.548 181 Y N 0.548 120.959 120.300 0.185 0.000 2.497 181 Y HA -0.040 4.512 4.550 0.003 0.000 0.334 181 Y C 1.756 177.767 175.900 0.185 0.000 1.199 181 Y CA -0.267 57.959 58.100 0.209 0.000 1.425 181 Y CB 0.750 39.367 38.460 0.262 0.000 1.291 181 Y HN 0.192 nan 8.280 nan 0.000 0.562 182 D N 2.472 123.057 120.400 0.308 0.000 2.133 182 D HA -0.164 4.478 4.640 0.003 0.000 0.195 182 D C 2.123 178.539 176.300 0.192 0.000 0.997 182 D CA 1.724 55.853 54.000 0.216 0.000 0.840 182 D CB -0.437 40.463 40.800 0.167 0.000 0.947 182 D HN 0.894 nan 8.370 nan 0.000 0.452 183 G N -0.088 108.823 108.800 0.184 0.000 2.776 183 G HA2 -0.074 3.888 3.960 0.003 0.000 0.209 183 G HA3 -0.074 3.888 3.960 0.003 0.000 0.209 183 G C 1.418 176.304 174.900 -0.022 0.000 1.145 183 G CA -0.026 45.116 45.100 0.070 0.000 0.791 183 G HN 0.270 nan 8.290 nan 0.000 0.530 184 L N -1.268 119.991 121.223 0.060 0.000 2.509 184 L HA 0.376 4.718 4.340 0.003 0.000 0.222 184 L C 0.105 177.021 176.870 0.077 0.000 1.123 184 L CA 0.073 54.889 54.840 -0.040 0.000 0.856 184 L CB 0.259 42.337 42.059 0.031 0.000 0.985 184 L HN 0.163 nan 8.230 nan 0.000 0.456 185 F N 1.018 120.945 119.950 -0.038 0.000 3.287 185 F HA 0.452 4.980 4.527 0.003 0.000 0.379 185 F C -0.437 175.362 175.800 -0.002 0.000 1.268 185 F CA -0.797 57.188 58.000 -0.026 0.000 1.220 185 F CB 0.393 39.424 39.000 0.051 0.000 1.687 185 F HN -0.236 nan 8.300 nan 0.000 0.648 186 R N 2.791 123.147 120.500 -0.241 0.000 3.045 186 R HA 0.628 4.970 4.340 0.003 0.000 0.245 186 R C -1.088 175.043 176.300 -0.282 0.000 1.333 186 R CA -0.808 55.152 56.100 -0.232 0.000 1.036 186 R CB 1.970 32.181 30.300 -0.148 0.000 1.340 186 R HN 0.707 nan 8.270 nan 0.000 0.488 187 Q N -0.842 118.857 119.800 -0.169 0.000 2.462 187 Q HA 0.395 4.737 4.340 0.003 0.000 0.285 187 Q C -0.935 175.045 176.000 -0.034 0.000 1.035 187 Q CA -0.912 54.826 55.803 -0.109 0.000 0.799 187 Q CB 1.607 30.310 28.738 -0.058 0.000 1.452 187 Q HN 0.612 nan 8.270 nan 0.000 0.404 188 T N -0.966 113.609 114.554 0.036 0.000 2.856 188 T HA 0.066 4.418 4.350 0.003 0.000 0.306 188 T C 1.003 175.744 174.700 0.069 0.000 1.062 188 T CA 0.462 62.621 62.100 0.098 0.000 1.083 188 T CB 0.695 69.680 68.868 0.197 0.000 0.984 188 T HN 0.623 nan 8.240 nan 0.000 0.542 189 T N 1.621 116.219 114.554 0.072 0.000 2.699 189 T HA -0.156 4.196 4.350 0.003 0.000 0.268 189 T C 1.594 176.325 174.700 0.051 0.000 1.036 189 T CA 1.868 64.002 62.100 0.057 0.000 1.147 189 T CB -0.599 68.307 68.868 0.063 0.000 0.862 189 T HN 0.952 nan 8.240 nan 0.000 0.446 190 D N 0.484 120.922 120.400 0.062 0.000 2.363 190 D HA 0.131 4.772 4.640 0.003 0.000 0.226 190 D C 1.551 177.863 176.300 0.021 0.000 1.020 190 D CA 0.873 54.900 54.000 0.045 0.000 0.892 190 D CB -0.847 39.987 40.800 0.057 0.000 0.900 190 D HN 0.485 nan 8.370 nan 0.000 0.531 191 G N 0.580 109.394 108.800 0.024 0.000 2.184 191 G HA2 -0.398 3.563 3.960 0.003 0.000 0.264 191 G HA3 -0.398 3.563 3.960 0.003 0.000 0.264 191 G C 1.084 175.947 174.900 -0.062 0.000 0.975 191 G CA 0.570 45.675 45.100 0.009 0.000 0.642 191 G HN 0.480 nan 8.290 nan 0.000 0.536 192 K N -1.131 119.185 120.400 -0.140 0.000 2.305 192 K HA 0.315 4.636 4.320 0.003 0.000 0.199 192 K C 0.057 176.143 176.600 -0.857 0.000 1.047 192 K CA 0.495 56.508 56.287 -0.457 0.000 0.976 192 K CB 0.211 32.410 32.500 -0.502 0.000 0.765 192 K HN 0.395 nan 8.250 nan 0.000 0.474 193 F N 0.385 120.302 119.950 -0.053 0.000 2.540 193 F HA 0.399 4.928 4.527 0.003 0.000 0.317 193 F C -0.030 175.682 175.800 -0.147 0.000 1.104 193 F CA -1.113 56.831 58.000 -0.094 0.000 0.913 193 F CB 1.293 40.256 39.000 -0.062 0.000 1.170 193 F HN -0.280 nan 8.300 nan 0.000 0.450 194 I N 3.426 123.962 120.570 -0.056 0.000 2.428 194 I HA 0.417 4.589 4.170 0.003 0.000 0.289 194 I C -0.792 175.256 176.117 -0.116 0.000 1.019 194 I CA -0.699 60.500 61.300 -0.169 0.000 1.351 194 I CB 1.263 39.102 38.000 -0.268 0.000 1.412 194 I HN 0.225 nan 8.210 nan 0.000 0.513 195 V N 7.343 127.135 119.914 -0.203 0.000 2.443 195 V HA 0.449 4.571 4.120 0.003 0.000 0.293 195 V C -0.438 175.527 176.094 -0.214 0.000 1.021 195 V CA -0.599 61.523 62.300 -0.297 0.000 0.848 195 V CB 1.420 32.882 31.823 -0.602 0.000 0.998 195 V HN 0.528 nan 8.190 nan 0.000 0.424 196 L N 2.293 123.452 121.223 -0.106 0.000 2.371 196 L HA 0.904 5.245 4.340 0.003 0.000 0.262 196 L C -0.625 176.198 176.870 -0.079 0.000 1.006 196 L CA -0.972 53.874 54.840 0.011 0.000 0.818 196 L CB 1.856 44.030 42.059 0.192 0.000 1.354 196 L HN 0.465 nan 8.230 nan 0.000 0.415 197 Q N 1.774 121.486 119.800 -0.148 0.000 2.267 197 Q HA 0.476 4.817 4.340 0.003 0.000 0.255 197 Q C -1.171 174.756 176.000 -0.121 0.000 0.923 197 Q CA 0.175 55.832 55.803 -0.243 0.000 0.925 197 Q CB 0.913 29.307 28.738 -0.573 0.000 1.195 197 Q HN 0.739 nan 8.270 nan 0.000 0.417 198 N N 1.829 120.515 118.700 -0.023 0.000 2.466 198 N HA 0.791 5.533 4.740 0.003 0.000 0.294 198 N C -1.523 174.085 175.510 0.163 0.000 1.129 198 N CA -0.377 52.712 53.050 0.064 0.000 0.931 198 N CB 1.930 40.471 38.487 0.090 0.000 1.193 198 N HN 0.621 nan 8.380 nan 0.000 0.500 199 A N -0.097 122.831 122.820 0.180 0.000 2.456 199 A HA 0.422 4.744 4.320 0.003 0.000 0.288 199 A C 0.132 177.796 177.584 0.134 0.000 1.042 199 A CA -0.590 51.578 52.037 0.219 0.000 0.738 199 A CB 0.539 19.733 19.000 0.323 0.000 1.266 199 A HN 0.612 nan 8.150 nan 0.000 0.407 200 S N 1.805 117.567 115.700 0.103 0.000 2.559 200 S HA 0.197 4.669 4.470 0.003 0.000 0.226 200 S C -0.487 174.147 174.600 0.056 0.000 1.000 200 S CA 0.476 58.718 58.200 0.071 0.000 0.948 200 S CB -0.423 62.811 63.200 0.057 0.000 0.870 200 S HN 0.622 nan 8.310 nan 0.000 0.497 201 P HA 0.419 nan 4.420 nan 0.000 0.249 201 P C 0.419 177.761 177.300 0.070 0.000 1.229 201 P CA 0.076 63.213 63.100 0.061 0.000 0.788 201 P CB -0.208 31.510 31.700 0.030 0.000 1.072 202 A N 1.351 124.210 122.820 0.065 0.000 2.540 202 A HA 0.349 4.671 4.320 0.003 0.000 0.239 202 A C 0.726 178.379 177.584 0.114 0.000 1.061 202 A CA 0.305 52.386 52.037 0.072 0.000 0.758 202 A CB -0.264 18.770 19.000 0.057 0.000 0.991 202 A HN 0.393 nan 8.150 nan 0.000 0.502 203 T N 0.067 114.705 114.554 0.140 0.000 2.907 203 T HA 0.717 5.069 4.350 0.003 0.000 0.284 203 T C -0.059 174.727 174.700 0.144 0.000 1.004 203 T CA 0.134 62.355 62.100 0.202 0.000 1.063 203 T CB 1.073 70.141 68.868 0.333 0.000 0.992 203 T HN 1.813 nan 8.240 nan 0.000 0.483 204 S N 1.806 117.583 115.700 0.130 0.000 2.615 204 S HA 0.670 5.142 4.470 0.003 0.000 0.269 204 S C -1.254 173.390 174.600 0.074 0.000 1.161 204 S CA -1.147 57.112 58.200 0.100 0.000 0.817 204 S CB 0.847 64.107 63.200 0.100 0.000 1.131 204 S HN 0.805 nan 8.310 nan 0.000 0.467 205 I N 1.393 122.002 120.570 0.064 0.000 2.378 205 I HA 0.583 4.754 4.170 0.003 0.000 0.291 205 I C 0.695 176.824 176.117 0.020 0.000 0.992 205 I CA -0.594 60.717 61.300 0.017 0.000 1.154 205 I CB 1.712 39.729 38.000 0.028 0.000 1.315 205 I HN 0.930 nan 8.210 nan 0.000 0.448 206 G N 7.057 115.872 108.800 0.024 0.000 2.367 206 G HA2 0.648 4.610 3.960 0.003 0.000 0.314 206 G HA3 0.648 4.610 3.960 0.003 0.000 0.314 206 G C -0.651 174.137 174.900 -0.185 0.000 1.130 206 G CA -0.362 44.732 45.100 -0.010 0.000 0.864 206 G HN 0.341 nan 8.290 nan 0.000 0.486 207 I N 1.924 122.235 120.570 -0.433 0.000 2.406 207 I HA 0.307 4.479 4.170 0.003 0.000 0.290 207 I C -0.369 175.585 176.117 -0.272 0.000 0.999 207 I CA -0.979 60.157 61.300 -0.272 0.000 1.124 207 I CB 1.398 39.255 38.000 -0.239 0.000 1.289 207 I HN 0.043 nan 8.210 nan 0.000 0.441 208 V N 5.133 125.021 119.914 -0.042 0.000 2.417 208 V HA 0.254 4.376 4.120 0.003 0.000 0.291 208 V C -0.018 176.151 176.094 0.126 0.000 1.024 208 V CA -0.653 61.670 62.300 0.038 0.000 0.861 208 V CB 2.032 33.885 31.823 0.050 0.000 0.985 208 V HN 0.638 nan 8.190 nan 0.000 0.436 209 D N 4.195 124.680 120.400 0.141 0.000 2.336 209 D HA 0.153 4.795 4.640 0.003 0.000 0.249 209 D C 0.920 177.154 176.300 -0.110 0.000 1.213 209 D CA 0.027 54.055 54.000 0.046 0.000 0.870 209 D CB 1.915 42.808 40.800 0.155 0.000 1.076 209 D HN 0.249 nan 8.370 nan 0.000 0.483 210 V N 4.671 124.436 119.914 -0.247 0.000 2.295 210 V HA -0.230 3.892 4.120 0.003 0.000 0.246 210 V C 2.486 178.503 176.094 -0.128 0.000 1.049 210 V CA 2.084 64.263 62.300 -0.203 0.000 1.024 210 V CB -0.756 30.926 31.823 -0.235 0.000 0.648 210 V HN 0.700 nan 8.190 nan 0.000 0.447 211 A N -0.170 122.559 122.820 -0.151 0.000 1.902 211 A HA -0.235 4.087 4.320 0.003 0.000 0.217 211 A C 2.274 179.825 177.584 -0.056 0.000 1.181 211 A CA 1.993 53.974 52.037 -0.094 0.000 0.623 211 A CB -0.416 18.521 19.000 -0.105 0.000 0.818 211 A HN 0.550 nan 8.150 nan 0.000 0.443 212 K N -1.675 118.698 120.400 -0.045 0.000 2.296 212 K HA 0.155 4.477 4.320 0.003 0.000 0.200 212 K C 1.009 177.609 176.600 -0.000 0.000 1.048 212 K CA 0.490 56.772 56.287 -0.009 0.000 0.966 212 K CB -0.152 32.358 32.500 0.017 0.000 0.754 212 K HN 0.701 nan 8.250 nan 0.000 0.466 213 G N 2.649 111.443 108.800 -0.010 0.000 2.246 213 G HA2 -0.196 3.766 3.960 0.003 0.000 0.273 213 G HA3 -0.196 3.766 3.960 0.003 0.000 0.273 213 G C -0.868 174.058 174.900 0.042 0.000 1.055 213 G CA 0.280 45.384 45.100 0.007 0.000 0.851 213 G HN 0.257 nan 8.290 nan 0.000 0.500 214 D N -1.472 118.964 120.400 0.059 0.000 2.732 214 D HA 0.393 5.035 4.640 0.003 0.000 0.229 214 D C -0.516 175.871 176.300 0.146 0.000 1.152 214 D CA -0.641 53.419 54.000 0.100 0.000 0.854 214 D CB 1.150 42.001 40.800 0.085 0.000 1.590 214 D HN 0.116 nan 8.370 nan 0.000 0.468 215 Y N 1.616 121.941 120.300 0.042 0.000 2.436 215 Y HA 0.232 4.784 4.550 0.003 0.000 0.343 215 Y C 1.142 177.068 175.900 0.044 0.000 1.008 215 Y CA 0.208 58.335 58.100 0.044 0.000 1.241 215 Y CB 0.596 39.078 38.460 0.036 0.000 1.153 215 Y HN 0.183 nan 8.280 nan 0.000 0.521 216 V N 1.257 121.071 119.914 -0.166 0.000 3.604 216 V HA 0.413 4.534 4.120 0.003 0.000 0.277 216 V C -0.403 175.596 176.094 -0.159 0.000 1.399 216 V CA 0.427 62.678 62.300 -0.082 0.000 1.034 216 V CB 0.492 32.312 31.823 -0.006 0.000 0.824 216 V HN 0.624 nan 8.190 nan 0.000 0.439 217 E N 0.036 120.023 120.200 -0.355 0.000 2.375 217 E HA 0.456 4.808 4.350 0.003 0.000 0.280 217 E C -2.138 174.280 176.600 -0.303 0.000 0.972 217 E CA -0.331 55.924 56.400 -0.242 0.000 0.782 217 E CB 2.029 31.613 29.700 -0.192 0.000 1.229 217 E HN 0.220 nan 8.360 nan 0.000 0.439 218 D N 3.571 123.921 120.400 -0.083 0.000 2.473 218 D HA 0.267 4.909 4.640 0.003 0.000 0.253 218 D C -1.015 175.303 176.300 0.031 0.000 1.233 218 D CA -0.416 53.601 54.000 0.030 0.000 0.908 218 D CB 1.628 42.532 40.800 0.173 0.000 1.170 218 D HN 0.262 nan 8.370 nan 0.000 0.558 219 V N 4.506 124.441 119.914 0.035 0.000 2.276 219 V HA 0.058 4.179 4.120 0.003 0.000 0.249 219 V C 1.924 178.050 176.094 0.054 0.000 1.160 219 V CA 0.030 62.356 62.300 0.042 0.000 1.042 219 V CB 0.067 31.938 31.823 0.080 0.000 1.224 219 V HN 0.657 nan 8.190 nan 0.000 0.496 220 T N 0.511 115.091 114.554 0.044 0.000 3.035 220 T HA -0.065 4.287 4.350 0.003 0.000 0.268 220 T C 1.880 176.602 174.700 0.036 0.000 1.109 220 T CA 0.922 63.050 62.100 0.046 0.000 1.119 220 T CB 0.041 68.932 68.868 0.039 0.000 0.900 220 T HN 0.614 nan 8.240 nan 0.000 0.503 221 A N 1.521 124.356 122.820 0.025 0.000 2.076 221 A HA 0.356 4.677 4.320 0.003 0.000 0.220 221 A C 2.460 180.060 177.584 0.026 0.000 1.160 221 A CA 1.320 53.365 52.037 0.014 0.000 0.653 221 A CB -0.990 18.007 19.000 -0.005 0.000 0.801 221 A HN 0.769 nan 8.150 nan 0.000 0.455 222 A N -0.716 122.133 122.820 0.049 0.000 2.302 222 A HA 0.610 4.932 4.320 0.003 0.000 0.219 222 A C 1.136 178.769 177.584 0.081 0.000 1.243 222 A CA 0.481 52.559 52.037 0.069 0.000 0.856 222 A CB -0.937 18.121 19.000 0.096 0.000 0.893 222 A HN 0.979 nan 8.150 nan 0.000 0.491 223 A N -0.825 122.035 122.820 0.066 0.000 2.540 223 A HA 0.422 4.744 4.320 0.003 0.000 0.239 223 A C 1.666 179.289 177.584 0.065 0.000 1.061 223 A CA 0.706 52.785 52.037 0.071 0.000 0.758 223 A CB -0.578 18.452 19.000 0.050 0.000 0.991 223 A HN 1.970 nan 8.150 nan 0.000 0.502 224 G N 0.567 109.415 108.800 0.079 0.000 2.184 224 G HA2 -0.267 3.695 3.960 0.003 0.000 0.264 224 G HA3 -0.267 3.695 3.960 0.003 0.000 0.264 224 G C 0.381 175.331 174.900 0.085 0.000 0.975 224 G CA 0.419 45.554 45.100 0.058 0.000 0.642 224 G HN 1.201 nan 8.290 nan 0.000 0.536 225 c N -0.781 117.901 118.600 0.137 0.000 2.451 225 c HA 0.923 5.495 4.570 0.003 0.000 0.391 225 c C 0.180 174.476 174.090 0.343 0.000 1.286 225 c CA -0.846 55.588 56.329 0.175 0.000 1.935 225 c CB 1.512 44.094 42.510 0.122 0.000 2.188 225 c HN 0.527 nan 8.230 nan 0.000 0.523 226 W N 1.098 122.409 121.300 0.018 0.000 3.615 226 W HA 0.470 5.132 4.660 0.003 0.000 0.319 226 W C -0.570 175.964 176.519 0.025 0.000 1.172 226 W CA 0.253 57.607 57.345 0.016 0.000 1.240 226 W CB 1.594 31.049 29.460 -0.007 0.000 1.313 226 W HN 1.237 nan 8.180 nan 0.000 0.487 227 S N 1.942 117.354 115.700 -0.479 0.000 3.656 227 S HA -0.158 4.314 4.470 0.003 0.000 0.764 227 S C -1.933 172.591 174.600 -0.128 0.000 1.134 227 S CA -0.323 57.656 58.200 -0.368 0.000 1.138 227 S CB -1.060 62.013 63.200 -0.213 0.000 0.596 227 S HN 0.911 nan 8.310 nan 0.000 0.459 228 V N 2.106 121.958 119.914 -0.102 0.000 2.407 228 V HA 0.653 4.775 4.120 0.003 0.000 0.291 228 V C -0.211 175.892 176.094 0.015 0.000 1.018 228 V CA -0.492 61.768 62.300 -0.066 0.000 0.842 228 V CB 1.271 32.948 31.823 -0.245 0.000 0.996 228 V HN 0.781 nan 8.190 nan 0.000 0.426 229 I N 7.581 128.207 120.570 0.094 0.000 2.371 229 I HA 0.416 4.588 4.170 0.003 0.000 0.282 229 I C -2.434 173.715 176.117 0.054 0.000 1.031 229 I CA -1.827 59.528 61.300 0.093 0.000 1.180 229 I CB 1.613 39.709 38.000 0.159 0.000 1.336 229 I HN 0.419 nan 8.210 nan 0.000 0.467 230 P HA 0.111 nan 4.420 nan 0.000 0.271 230 P C -0.969 176.281 177.300 -0.084 0.000 1.218 230 P CA -0.397 62.720 63.100 0.029 0.000 0.780 230 P CB 0.438 32.154 31.700 0.028 0.000 0.901 231 Q N 3.806 123.510 119.800 -0.160 0.000 2.377 231 Q HA 0.163 4.505 4.340 0.003 0.000 0.249 231 Q C -1.684 174.349 176.000 0.055 0.000 1.005 231 Q CA -1.555 54.077 55.803 -0.285 0.000 0.912 231 Q CB 0.655 29.130 28.738 -0.438 0.000 1.223 231 Q HN 0.347 nan 8.270 nan 0.000 0.459 232 P HA -0.118 nan 4.420 nan 0.000 0.234 232 P C 0.350 177.739 177.300 0.149 0.000 1.167 232 P CA 0.894 64.085 63.100 0.152 0.000 0.763 232 P CB 0.233 32.022 31.700 0.148 0.000 0.835 233 N N -1.101 117.726 118.700 0.211 0.000 2.236 233 N HA 0.034 4.776 4.740 0.003 0.000 0.196 233 N C 0.276 175.857 175.510 0.118 0.000 1.114 233 N CA 0.086 53.229 53.050 0.154 0.000 0.859 233 N CB 0.177 38.766 38.487 0.169 0.000 0.982 233 N HN 0.056 nan 8.380 nan 0.000 0.493 234 R N 0.076 120.638 120.500 0.103 0.000 2.725 234 R HA 0.350 4.692 4.340 0.003 0.000 0.277 234 R C -1.931 174.406 176.300 0.061 0.000 0.987 234 R CA -1.607 54.533 56.100 0.068 0.000 0.901 234 R CB 2.281 32.610 30.300 0.049 0.000 1.207 234 R HN -0.096 nan 8.270 nan 0.000 0.463 235 P HA -0.057 nan 4.420 nan 0.000 0.220 235 P C -0.033 177.325 177.300 0.096 0.000 1.152 235 P CA 1.137 64.280 63.100 0.071 0.000 0.812 235 P CB 0.460 32.201 31.700 0.068 0.000 0.792 236 R N -0.857 119.693 120.500 0.084 0.000 2.635 236 R HA 0.367 4.709 4.340 0.003 0.000 0.393 236 R C -0.482 175.854 176.300 0.060 0.000 1.070 236 R CA -0.047 56.119 56.100 0.110 0.000 1.118 236 R CB 0.819 31.179 30.300 0.101 0.000 1.341 236 R HN -0.037 nan 8.270 nan 0.000 0.628 237 S N 1.011 116.738 115.700 0.044 0.000 2.536 237 S HA 0.771 5.243 4.470 0.003 0.000 0.298 237 S C -0.863 173.743 174.600 0.010 0.000 1.083 237 S CA -0.680 57.475 58.200 -0.075 0.000 0.995 237 S CB 1.406 64.540 63.200 -0.109 0.000 1.058 237 S HN 0.325 nan 8.310 nan 0.000 0.488 238 F N -0.662 119.213 119.950 -0.124 0.000 2.711 238 F HA 0.797 5.327 4.527 0.004 0.000 0.313 238 F C -1.334 174.388 175.800 -0.129 0.000 1.141 238 F CA -1.363 56.554 58.000 -0.140 0.000 0.941 238 F CB 1.032 39.976 39.000 -0.094 0.000 1.349 238 F HN 0.388 nan 8.300 nan 0.000 0.464 239 M N 1.286 120.950 119.600 0.107 0.000 2.662 239 M HA 0.666 5.148 4.480 0.003 0.000 0.310 239 M C -0.872 175.530 176.300 0.169 0.000 1.204 239 M CA -0.772 54.556 55.300 0.048 0.000 0.891 239 M CB 2.587 35.184 32.600 -0.004 0.000 1.732 239 M HN 0.850 nan 8.290 nan 0.000 0.467 240 T N 1.035 115.657 114.554 0.113 0.000 2.903 240 T HA 0.712 5.064 4.350 0.003 0.000 0.299 240 T C -1.435 173.307 174.700 0.070 0.000 1.093 240 T CA -0.620 61.545 62.100 0.109 0.000 1.002 240 T CB 1.139 70.083 68.868 0.127 0.000 1.127 240 T HN 0.543 nan 8.240 nan 0.000 0.488 241 I N 3.191 123.804 120.570 0.072 0.000 2.342 241 I HA 0.398 4.570 4.170 0.003 0.000 0.291 241 I C 0.216 176.389 176.117 0.092 0.000 1.010 241 I CA -0.586 60.748 61.300 0.057 0.000 1.308 241 I CB 0.760 38.776 38.000 0.026 0.000 1.400 241 I HN 0.575 nan 8.210 nan 0.000 0.488 242 c N 3.450 122.080 118.600 0.049 0.000 2.486 242 c HA 0.431 5.003 4.570 0.003 0.000 0.348 242 c C 1.851 175.924 174.090 -0.027 0.000 1.203 242 c CA -0.509 55.834 56.329 0.024 0.000 1.911 242 c CB 1.327 43.836 42.510 -0.002 0.000 2.340 242 c HN 0.986 nan 8.230 nan 0.000 0.511 243 G N 0.609 109.388 108.800 -0.035 0.000 2.559 243 G HA2 -0.149 3.813 3.960 0.003 0.000 0.216 243 G HA3 -0.149 3.813 3.960 0.003 0.000 0.216 243 G C 0.899 175.713 174.900 -0.143 0.000 1.126 243 G CA 1.120 46.174 45.100 -0.076 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.432 119.876 120.400 -0.154 0.000 2.349 244 D HA 0.144 4.786 4.640 0.003 0.000 0.224 244 D C 1.702 177.798 176.300 -0.340 0.000 1.029 244 D CA 0.580 54.463 54.000 -0.196 0.000 0.879 244 D CB -0.563 40.157 40.800 -0.134 0.000 0.906 244 D HN 0.409 nan 8.370 nan 0.000 0.528 245 G N -0.653 107.847 108.800 -0.499 0.000 2.148 245 G HA2 -0.146 3.816 3.960 0.003 0.000 0.254 245 G HA3 -0.146 3.816 3.960 0.003 0.000 0.254 245 G C 0.536 175.094 174.900 -0.570 0.000 0.981 245 G CA 0.196 44.663 45.100 -1.054 0.000 0.670 245 G HN 0.836 nan 8.290 nan 0.000 0.528 246 G N -1.220 107.429 108.800 -0.252 0.000 2.820 246 G HA2 0.767 4.729 3.960 0.003 0.000 0.291 246 G HA3 0.767 4.729 3.960 0.003 0.000 0.291 246 G C -0.527 174.352 174.900 -0.034 0.000 1.323 246 G CA -1.149 43.890 45.100 -0.103 0.000 1.055 246 G HN 0.645 nan 8.290 nan 0.000 0.520 247 L N -0.008 121.212 121.223 -0.004 0.000 2.346 247 L HA 0.489 4.831 4.340 0.003 0.000 0.276 247 L C -0.868 176.003 176.870 0.000 0.000 1.006 247 L CA -0.851 53.996 54.840 0.012 0.000 0.817 247 L CB 2.022 44.107 42.059 0.042 0.000 1.272 247 L HN 0.341 nan 8.230 nan 0.000 0.421 248 L N 2.377 123.598 121.223 -0.003 0.000 2.282 248 L HA 0.530 4.872 4.340 0.003 0.000 0.288 248 L C -0.231 176.599 176.870 -0.066 0.000 1.033 248 L CA 0.450 55.273 54.840 -0.028 0.000 0.807 248 L CB 1.654 43.703 42.059 -0.016 0.000 1.209 248 L HN 0.489 nan 8.230 nan 0.000 0.423 249 T N 6.456 120.945 114.554 -0.109 0.000 2.794 249 T HA 0.588 4.940 4.350 0.003 0.000 0.280 249 T C -0.336 174.189 174.700 -0.291 0.000 0.987 249 T CA -0.262 61.720 62.100 -0.196 0.000 0.993 249 T CB 0.810 69.595 68.868 -0.138 0.000 0.939 249 T HN 0.323 nan 8.240 nan 0.000 0.449 250 I N 4.068 124.306 120.570 -0.553 0.000 2.406 250 I HA 0.372 4.544 4.170 0.003 0.000 0.290 250 I C -0.299 175.443 176.117 -0.624 0.000 0.999 250 I CA -0.899 60.014 61.300 -0.644 0.000 1.124 250 I CB 1.698 39.114 38.000 -0.974 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.532 126.023 118.700 -0.348 0.000 2.446 251 N HA 0.471 5.213 4.740 0.003 0.000 0.265 251 N C -0.584 174.813 175.510 -0.188 0.000 0.975 251 N CA -0.482 52.428 53.050 -0.233 0.000 0.928 251 N CB 2.454 40.854 38.487 -0.146 0.000 1.160 251 N HN 0.435 nan 8.380 nan 0.000 0.495 252 L N 0.861 121.986 121.223 -0.164 0.000 2.375 252 L HA 0.464 4.806 4.340 0.003 0.000 0.271 252 L C 1.558 178.337 176.870 -0.152 0.000 1.107 252 L CA -0.705 54.025 54.840 -0.183 0.000 0.806 252 L CB 0.774 42.675 42.059 -0.263 0.000 1.146 252 L HN 0.433 nan 8.230 nan 0.000 0.447 253 G N 0.761 109.466 108.800 -0.159 0.000 2.621 253 G HA2 0.134 4.096 3.960 0.003 0.000 0.271 253 G HA3 0.134 4.096 3.960 0.003 0.000 0.271 253 G C 0.422 175.275 174.900 -0.078 0.000 1.236 253 G CA -0.396 44.648 45.100 -0.094 0.000 0.958 253 G HN 0.821 nan 8.290 nan 0.000 0.512 254 E N -0.268 119.945 120.200 0.021 0.000 2.472 254 E HA -0.089 4.263 4.350 0.003 0.000 0.200 254 E C 1.080 177.803 176.600 0.205 0.000 1.046 254 E CA 0.905 57.387 56.400 0.138 0.000 0.871 254 E CB 0.205 29.968 29.700 0.105 0.000 0.806 254 E HN 0.615 nan 8.360 nan 0.000 0.533 255 D N -0.874 119.566 120.400 0.067 0.000 2.339 255 D HA 0.038 4.680 4.640 0.003 0.000 0.217 255 D C 1.344 177.606 176.300 -0.063 0.000 1.050 255 D CA 0.606 54.651 54.000 0.074 0.000 0.856 255 D CB 0.169 40.980 40.800 0.019 0.000 0.922 255 D HN 0.137 nan 8.370 nan 0.000 0.518 256 G N 0.250 108.746 108.800 -0.507 0.000 2.184 256 G HA2 -0.328 3.634 3.960 0.003 0.000 0.264 256 G HA3 -0.328 3.634 3.960 0.003 0.000 0.264 256 G C 0.206 174.826 174.900 -0.466 0.000 0.975 256 G CA 0.338 44.819 45.100 -1.032 0.000 0.642 256 G HN 0.470 nan 8.290 nan 0.000 0.536 257 K N 0.203 120.445 120.400 -0.264 0.000 2.118 257 K HA 0.530 4.852 4.320 0.003 0.000 0.264 257 K C 0.756 177.262 176.600 -0.157 0.000 1.000 257 K CA -0.749 55.439 56.287 -0.166 0.000 0.929 257 K CB 1.878 34.318 32.500 -0.099 0.000 1.021 257 K HN 0.017 nan 8.250 nan 0.000 0.463 258 V N 2.795 122.637 119.914 -0.120 0.000 2.509 258 V HA -0.101 4.021 4.120 0.003 0.000 0.297 258 V C 1.070 177.104 176.094 -0.100 0.000 1.014 258 V CA 0.677 62.909 62.300 -0.114 0.000 1.127 258 V CB 0.448 32.217 31.823 -0.091 0.000 0.925 258 V HN 1.010 nan 8.190 nan 0.000 0.480 259 A N 4.388 127.144 122.820 -0.107 0.000 2.014 259 A HA 0.412 4.734 4.320 0.003 0.000 0.210 259 A C 0.965 178.504 177.584 -0.074 0.000 1.188 259 A CA 0.850 52.839 52.037 -0.081 0.000 0.731 259 A CB 0.171 19.125 19.000 -0.076 0.000 0.858 259 A HN 1.078 nan 8.150 nan 0.000 0.464 260 S N -1.541 114.104 115.700 -0.092 0.000 2.615 260 S HA 0.561 5.032 4.470 0.003 0.000 0.268 260 S C -1.158 173.376 174.600 -0.110 0.000 1.146 260 S CA -0.310 57.840 58.200 -0.083 0.000 0.818 260 S CB 0.841 64.001 63.200 -0.066 0.000 1.111 260 S HN 0.902 nan 8.310 nan 0.000 0.465 261 Q N -0.334 119.410 119.800 -0.093 0.000 2.534 261 Q HA 0.817 5.159 4.340 0.003 0.000 0.290 261 Q C -1.483 174.471 176.000 -0.076 0.000 0.991 261 Q CA -0.949 54.790 55.803 -0.107 0.000 0.783 261 Q CB 1.816 30.493 28.738 -0.101 0.000 1.470 261 Q HN 1.366 nan 8.270 nan 0.000 0.406 262 S N 0.445 116.100 115.700 -0.076 0.000 2.570 262 S HA 0.763 5.235 4.470 0.003 0.000 0.270 262 S C -1.236 173.339 174.600 -0.041 0.000 1.149 262 S CA -1.111 57.061 58.200 -0.047 0.000 0.837 262 S CB 2.037 65.216 63.200 -0.034 0.000 1.124 262 S HN 0.588 nan 8.310 nan 0.000 0.465 263 R N 1.621 122.105 120.500 -0.026 0.000 2.534 263 R HA 0.620 4.962 4.340 0.003 0.000 0.301 263 R C 0.122 176.417 176.300 -0.009 0.000 0.961 263 R CA -0.486 55.602 56.100 -0.021 0.000 0.871 263 R CB 1.800 32.086 30.300 -0.024 0.000 1.170 263 R HN 1.007 nan 8.270 nan 0.000 0.446 264 S N 1.705 117.405 115.700 0.000 0.000 2.624 264 S HA 0.328 4.800 4.470 0.003 0.000 0.263 264 S C 0.223 174.823 174.600 0.001 0.000 1.287 264 S CA -0.590 57.619 58.200 0.015 0.000 0.990 264 S CB 1.208 64.432 63.200 0.039 0.000 0.950 264 S HN 0.371 nan 8.310 nan 0.000 0.561 265 K N 0.452 120.858 120.400 0.011 0.000 2.187 265 K HA 0.086 4.407 4.320 0.003 0.000 0.247 265 K C 0.413 177.003 176.600 -0.017 0.000 1.019 265 K CA -0.290 55.996 56.287 -0.001 0.000 0.893 265 K CB 0.154 32.663 32.500 0.016 0.000 1.025 265 K HN 0.681 nan 8.250 nan 0.000 0.500 266 Q N 1.734 121.507 119.800 -0.045 0.000 2.274 266 Q HA -0.077 4.265 4.340 0.003 0.000 0.280 266 Q C 0.501 176.472 176.000 -0.048 0.000 1.047 266 Q CA 0.212 55.957 55.803 -0.097 0.000 0.907 266 Q CB 0.672 29.333 28.738 -0.129 0.000 1.171 266 Q HN 0.600 nan 8.270 nan 0.000 0.381 267 M N 4.967 124.529 119.600 -0.063 0.000 2.412 267 M HA 0.164 4.646 4.480 0.003 0.000 0.263 267 M C -0.618 175.687 176.300 0.009 0.000 1.122 267 M CA 0.685 56.026 55.300 0.068 0.000 1.179 267 M CB 0.558 33.249 32.600 0.150 0.000 1.335 267 M HN 0.613 nan 8.290 nan 0.000 0.465 268 F N -1.703 118.042 119.950 -0.342 0.000 2.613 268 F HA 0.608 5.137 4.527 0.003 0.000 0.314 268 F C -0.560 175.080 175.800 -0.267 0.000 1.075 268 F CA -1.365 56.315 58.000 -0.533 0.000 0.945 268 F CB 0.979 39.368 39.000 -1.019 0.000 1.310 268 F HN -0.250 nan 8.300 nan 0.000 0.467 269 S N 1.648 117.263 115.700 -0.142 0.000 2.448 269 S HA 0.259 4.731 4.470 0.003 0.000 0.279 269 S C 0.804 175.341 174.600 -0.104 0.000 1.195 269 S CA -0.551 57.555 58.200 -0.157 0.000 1.051 269 S CB 0.700 63.886 63.200 -0.024 0.000 0.948 269 S HN 0.635 nan 8.310 nan 0.000 0.493 270 V N 6.401 126.143 119.914 -0.285 0.000 2.332 270 V HA -0.122 4.000 4.120 0.003 0.000 0.248 270 V C 2.396 178.447 176.094 -0.072 0.000 1.055 270 V CA 1.581 63.801 62.300 -0.135 0.000 1.038 270 V CB -0.477 31.220 31.823 -0.211 0.000 0.651 270 V HN 0.695 nan 8.190 nan 0.000 0.450 271 K N -0.264 120.087 120.400 -0.082 0.000 2.116 271 K HA -0.054 4.268 4.320 0.003 0.000 0.203 271 K C 1.719 178.307 176.600 -0.019 0.000 1.052 271 K CA 1.216 57.465 56.287 -0.062 0.000 0.952 271 K CB -0.442 32.023 32.500 -0.058 0.000 0.729 271 K HN 0.460 nan 8.250 nan 0.000 0.446 272 D N -0.156 120.251 120.400 0.011 0.000 2.355 272 D HA -0.032 4.610 4.640 0.003 0.000 0.206 272 D C -0.171 176.228 176.300 0.165 0.000 1.010 272 D CA 0.625 54.655 54.000 0.051 0.000 0.875 272 D CB 0.419 41.231 40.800 0.020 0.000 0.966 272 D HN 0.047 nan 8.370 nan 0.000 0.512 273 D N 0.139 120.646 120.400 0.177 0.000 3.118 273 D HA 0.124 4.766 4.640 0.003 0.000 0.286 273 D C -2.710 173.655 176.300 0.107 0.000 1.255 273 D CA -1.529 52.637 54.000 0.276 0.000 0.748 273 D CB 1.106 42.116 40.800 0.350 0.000 1.332 273 D HN -0.109 nan 8.370 nan 0.000 0.575 274 P HA 0.141 nan 4.420 nan 0.000 0.268 274 P C 0.374 177.406 177.300 -0.447 0.000 1.205 274 P CA -0.201 62.704 63.100 -0.325 0.000 0.771 274 P CB 0.760 32.019 31.700 -0.736 0.000 0.858 275 I N -0.827 119.319 120.570 -0.706 0.000 2.566 275 I HA 0.433 4.605 4.170 0.003 0.000 0.303 275 I C 0.133 176.120 176.117 -0.216 0.000 0.983 275 I CA -1.141 59.894 61.300 -0.443 0.000 1.235 275 I CB 0.304 37.879 38.000 -0.709 0.000 1.386 275 I HN 0.008 nan 8.210 nan 0.000 0.494 276 F N 3.671 123.639 119.950 0.030 0.000 2.518 276 F HA 0.179 4.708 4.527 0.003 0.000 0.359 276 F C 1.584 177.445 175.800 0.101 0.000 1.118 276 F CA -0.205 57.854 58.000 0.099 0.000 1.287 276 F CB 0.683 39.755 39.000 0.121 0.000 1.132 276 F HN 0.539 nan 8.300 nan 0.000 0.587 277 I N 0.481 121.200 120.570 0.249 0.000 2.676 277 I HA 0.099 4.271 4.170 0.003 0.000 0.259 277 I C 1.136 177.479 176.117 0.377 0.000 1.194 277 I CA 0.292 61.724 61.300 0.220 0.000 1.473 277 I CB -0.679 37.384 38.000 0.105 0.000 1.096 277 I HN 0.444 nan 8.210 nan 0.000 0.443 278 A N 4.327 127.372 122.820 0.374 0.000 2.484 278 A HA 0.364 4.686 4.320 0.003 0.000 0.268 278 A C -2.215 175.488 177.584 0.199 0.000 1.114 278 A CA -0.999 51.219 52.037 0.302 0.000 0.780 278 A CB -0.784 18.384 19.000 0.280 0.000 1.061 278 A HN 0.281 nan 8.150 nan 0.000 0.505 279 P HA 0.381 nan 4.420 nan 0.000 0.282 279 P C -0.616 176.597 177.300 -0.145 0.000 1.249 279 P CA -0.295 62.636 63.100 -0.282 0.000 0.806 279 P CB 1.508 33.084 31.700 -0.207 0.000 0.984 280 A N 3.753 126.461 122.820 -0.188 0.000 2.478 280 A HA 0.380 4.702 4.320 0.003 0.000 0.327 280 A C -0.410 177.180 177.584 0.010 0.000 1.431 280 A CA -0.459 51.569 52.037 -0.015 0.000 1.014 280 A CB -0.754 18.281 19.000 0.059 0.000 1.143 280 A HN 0.514 nan 8.150 nan 0.000 0.532 281 L N 2.533 123.771 121.223 0.025 0.000 2.264 281 L HA 0.495 4.837 4.340 0.003 0.000 0.289 281 L C -0.305 176.610 176.870 0.075 0.000 1.044 281 L CA -0.044 54.823 54.840 0.045 0.000 0.807 281 L CB 0.972 43.071 42.059 0.066 0.000 1.192 281 L HN 0.653 nan 8.230 nan 0.000 0.425 282 D N 2.355 122.791 120.400 0.059 0.000 2.529 282 D HA 0.181 4.823 4.640 0.003 0.000 0.273 282 D C 0.689 177.020 176.300 0.051 0.000 1.197 282 D CA -0.354 53.666 54.000 0.033 0.000 1.070 282 D CB 1.550 42.347 40.800 -0.005 0.000 1.134 282 D HN 0.564 nan 8.370 nan 0.000 0.590 283 K N -0.660 119.745 120.400 0.008 0.000 2.148 283 K HA -0.124 4.198 4.320 0.003 0.000 0.204 283 K C 0.465 177.070 176.600 0.010 0.000 1.050 283 K CA 1.611 57.922 56.287 0.041 0.000 0.942 283 K CB 0.206 32.713 32.500 0.011 0.000 0.724 283 K HN 0.390 nan 8.250 nan 0.000 0.446 284 D N -0.755 119.474 120.400 -0.284 0.000 2.539 284 D HA 0.036 4.678 4.640 0.003 0.000 0.232 284 D C -0.574 174.851 176.300 -1.458 0.000 1.256 284 D CA -0.320 53.243 54.000 -0.729 0.000 0.810 284 D CB 0.208 40.807 40.800 -0.335 0.000 1.090 284 D HN 0.259 nan 8.370 nan 0.000 0.519 285 K N -1.095 118.634 120.400 -1.119 0.000 2.579 285 K HA 0.794 5.115 4.320 0.003 0.000 0.284 285 K C -1.808 174.616 176.600 -0.293 0.000 0.990 285 K CA -1.179 54.640 56.287 -0.779 0.000 0.880 285 K CB 1.844 34.081 32.500 -0.438 0.000 1.488 285 K HN -0.029 nan 8.250 nan 0.000 0.425 286 A N 1.442 124.154 122.820 -0.180 0.000 2.449 286 A HA 0.616 4.938 4.320 0.003 0.000 0.302 286 A C -1.447 175.824 177.584 -0.522 0.000 1.048 286 A CA -0.793 51.092 52.037 -0.254 0.000 0.708 286 A CB 1.007 19.996 19.000 -0.020 0.000 1.274 286 A HN 0.730 nan 8.150 nan 0.000 0.410 287 H N 0.447 119.365 119.070 -0.253 0.000 2.621 287 H HA 0.693 5.251 4.556 0.003 0.000 0.360 287 H C -1.598 173.434 175.328 -0.493 0.000 1.163 287 H CA -0.304 55.642 56.048 -0.171 0.000 1.194 287 H CB 1.638 31.387 29.762 -0.021 0.000 1.649 287 H HN 0.529 nan 8.280 nan 0.000 0.532 288 F N 0.435 120.500 119.950 0.190 0.000 2.565 288 F HA 0.312 4.840 4.527 0.003 0.000 0.313 288 F C 0.205 176.058 175.800 0.089 0.000 1.091 288 F CA -1.114 56.959 58.000 0.122 0.000 0.915 288 F CB 1.934 40.981 39.000 0.079 0.000 1.208 288 F HN 0.282 nan 8.300 nan 0.000 0.453 289 V N -0.196 119.859 119.914 0.235 0.000 2.834 289 V HA 0.899 5.021 4.120 0.003 0.000 0.313 289 V C -0.172 176.126 176.094 0.340 0.000 1.060 289 V CA -0.619 61.774 62.300 0.155 0.000 0.989 289 V CB 1.405 33.219 31.823 -0.015 0.000 1.041 289 V HN 0.855 nan 8.190 nan 0.000 0.459 290 S N 2.013 117.891 115.700 0.297 0.000 2.704 290 S HA 0.495 4.967 4.470 0.003 0.000 0.305 290 S C 0.536 175.349 174.600 0.354 0.000 1.107 290 S CA -0.602 57.785 58.200 0.311 0.000 0.993 290 S CB 1.086 64.464 63.200 0.296 0.000 1.110 290 S HN 0.717 nan 8.310 nan 0.000 0.534 291 Y N -0.396 119.801 120.300 -0.171 0.000 2.315 291 Y HA -0.163 4.389 4.550 0.003 0.000 0.288 291 Y C 1.004 176.650 175.900 -0.422 0.000 1.154 291 Y CA 1.320 59.184 58.100 -0.394 0.000 1.229 291 Y CB -0.217 37.733 38.460 -0.851 0.000 0.980 291 Y HN 0.720 nan 8.280 nan 0.000 0.540 292 Y N -1.221 119.207 120.300 0.212 0.000 2.507 292 Y HA 0.326 4.878 4.550 0.003 0.000 0.254 292 Y C 1.430 177.381 175.900 0.086 0.000 1.171 292 Y CA 0.091 58.264 58.100 0.121 0.000 1.238 292 Y CB 0.831 39.352 38.460 0.102 0.000 1.148 292 Y HN 0.080 nan 8.280 nan 0.000 0.525 293 G N 0.512 109.406 108.800 0.158 0.000 2.132 293 G HA2 -0.251 3.710 3.960 0.003 0.000 0.228 293 G HA3 -0.251 3.710 3.960 0.003 0.000 0.228 293 G C -0.297 174.610 174.900 0.011 0.000 1.000 293 G CA -0.388 44.748 45.100 0.060 0.000 0.693 293 G HN 0.273 nan 8.290 nan 0.000 0.515 294 N N -0.744 117.973 118.700 0.029 0.000 2.482 294 N HA 0.664 5.406 4.740 0.003 0.000 0.279 294 N C -0.063 175.274 175.510 -0.288 0.000 1.182 294 N CA -0.234 52.734 53.050 -0.136 0.000 0.969 294 N CB 1.976 40.414 38.487 -0.081 0.000 1.201 294 N HN 0.137 nan 8.380 nan 0.000 0.523 295 V N 1.652 121.170 119.914 -0.660 0.000 2.540 295 V HA 0.425 4.546 4.120 0.003 0.000 0.302 295 V C -1.107 174.614 176.094 -0.623 0.000 1.035 295 V CA -0.667 61.200 62.300 -0.720 0.000 0.873 295 V CB 0.751 31.634 31.823 -1.567 0.000 0.992 295 V HN 0.495 nan 8.190 nan 0.000 0.428 296 Y N 1.855 122.158 120.300 0.006 0.000 2.468 296 Y HA 0.715 5.267 4.550 0.003 0.000 0.342 296 Y C 0.477 176.563 175.900 0.310 0.000 1.021 296 Y CA -0.545 57.660 58.100 0.174 0.000 1.079 296 Y CB 2.411 40.984 38.460 0.188 0.000 1.226 296 Y HN 0.698 nan 8.280 nan 0.000 0.460 297 S N 1.143 117.116 115.700 0.454 0.000 2.548 297 S HA 0.943 5.415 4.470 0.003 0.000 0.286 297 S C -1.304 173.477 174.600 0.302 0.000 1.098 297 S CA -0.766 57.647 58.200 0.354 0.000 0.930 297 S CB 1.855 65.266 63.200 0.351 0.000 1.070 297 S HN 0.959 nan 8.310 nan 0.000 0.480 298 A N 1.896 124.861 122.820 0.241 0.000 2.332 298 A HA 0.616 4.938 4.320 0.003 0.000 0.300 298 A C -1.028 176.649 177.584 0.154 0.000 1.153 298 A CA -0.574 51.620 52.037 0.261 0.000 0.764 298 A CB 0.962 20.202 19.000 0.399 0.000 1.174 298 A HN 0.848 nan 8.150 nan 0.000 0.467 299 D N 2.975 123.430 120.400 0.092 0.000 2.329 299 D HA 0.430 5.072 4.640 0.003 0.000 0.232 299 D C -0.562 175.758 176.300 0.034 0.000 1.088 299 D CA -0.232 53.736 54.000 -0.054 0.000 0.835 299 D CB 0.574 41.357 40.800 -0.029 0.000 1.078 299 D HN 0.416 nan 8.370 nan 0.000 0.495 300 F N 1.627 121.592 119.950 0.026 0.000 2.855 300 F HA 0.218 4.747 4.527 0.003 0.000 0.317 300 F C 1.598 177.408 175.800 0.016 0.000 1.169 300 F CA -0.714 57.299 58.000 0.023 0.000 1.299 300 F CB -0.312 38.703 39.000 0.026 0.000 0.962 300 F HN 0.159 nan 8.300 nan 0.000 0.506 301 S N -0.458 115.201 115.700 -0.069 0.000 2.399 301 S HA 0.151 4.623 4.470 0.003 0.000 0.231 301 S C 1.218 175.841 174.600 0.038 0.000 1.022 301 S CA 0.566 58.745 58.200 -0.034 0.000 0.983 301 S CB -0.728 62.433 63.200 -0.065 0.000 0.803 301 S HN 0.542 nan 8.310 nan 0.000 0.480 302 G N 0.256 109.089 108.800 0.055 0.000 2.552 302 G HA2 0.445 4.407 3.960 0.003 0.000 0.318 302 G HA3 0.445 4.407 3.960 0.003 0.000 0.318 302 G C -0.271 174.675 174.900 0.077 0.000 1.240 302 G CA -0.345 44.788 45.100 0.056 0.000 1.002 302 G HN 0.077 nan 8.290 nan 0.000 0.493 303 D N -0.258 120.172 120.400 0.050 0.000 2.144 303 D HA -0.023 4.619 4.640 0.003 0.000 0.200 303 D C 0.573 176.895 176.300 0.037 0.000 0.978 303 D CA 0.982 55.004 54.000 0.037 0.000 0.833 303 D CB 0.283 41.093 40.800 0.016 0.000 0.961 303 D HN 0.279 nan 8.370 nan 0.000 0.470 304 E N 0.876 121.101 120.200 0.041 0.000 2.227 304 E HA 0.246 4.598 4.350 0.003 0.000 0.282 304 E C -0.198 176.444 176.600 0.071 0.000 1.015 304 E CA -0.502 55.923 56.400 0.041 0.000 0.823 304 E CB 2.377 32.095 29.700 0.030 0.000 1.081 304 E HN -0.157 nan 8.360 nan 0.000 0.396 305 V N 3.804 123.768 119.914 0.083 0.000 2.555 305 V HA 0.090 4.212 4.120 0.003 0.000 0.286 305 V C 0.514 176.669 176.094 0.102 0.000 1.044 305 V CA -0.163 62.213 62.300 0.126 0.000 1.026 305 V CB 0.333 32.241 31.823 0.142 0.000 0.981 305 V HN 0.427 nan 8.190 nan 0.000 0.480 306 K N 4.046 124.510 120.400 0.107 0.000 2.235 306 K HA 0.671 4.993 4.320 0.003 0.000 0.266 306 K C -0.653 176.020 176.600 0.120 0.000 0.980 306 K CA -0.588 55.754 56.287 0.092 0.000 0.849 306 K CB 2.021 34.563 32.500 0.071 0.000 1.098 306 K HN 0.619 nan 8.250 nan 0.000 0.445 307 V N -0.699 119.290 119.914 0.126 0.000 2.715 307 V HA 0.686 4.808 4.120 0.003 0.000 0.310 307 V C -0.849 175.353 176.094 0.181 0.000 1.054 307 V CA -0.689 61.713 62.300 0.170 0.000 0.928 307 V CB 1.575 33.498 31.823 0.167 0.000 1.007 307 V HN 0.963 nan 8.190 nan 0.000 0.437 308 D N 0.703 121.246 120.400 0.239 0.000 2.677 308 D HA 0.847 5.489 4.640 0.003 0.000 0.298 308 D C -0.101 176.379 176.300 0.301 0.000 1.250 308 D CA 0.093 54.235 54.000 0.236 0.000 0.888 308 D CB 1.300 42.212 40.800 0.186 0.000 1.397 308 D HN 1.901 nan 8.370 nan 0.000 0.461 309 G N -0.921 108.008 108.800 0.215 0.000 2.440 309 G HA2 0.288 4.250 3.960 0.003 0.000 0.684 309 G HA3 0.288 4.250 3.960 0.003 0.000 0.684 309 G C -3.021 171.896 174.900 0.028 0.000 1.309 309 G CA -0.606 44.512 45.100 0.030 0.000 0.931 309 G HN 0.666 nan 8.290 nan 0.000 0.612 310 P HA 0.530 nan 4.420 nan 0.000 0.284 310 P C -0.301 176.954 177.300 -0.075 0.000 1.258 310 P CA -0.473 62.316 63.100 -0.517 0.000 0.824 310 P CB 0.715 32.157 31.700 -0.430 0.000 1.038 311 W N 0.434 121.619 121.300 -0.192 0.000 2.689 311 W HA 0.557 5.219 4.660 0.003 0.000 0.340 311 W C -0.945 175.536 176.519 -0.063 0.000 1.060 311 W CA -1.167 56.125 57.345 -0.088 0.000 1.218 311 W CB 0.827 30.253 29.460 -0.056 0.000 1.410 311 W HN 0.260 nan 8.180 nan 0.000 0.528 312 S N 1.780 117.624 115.700 0.239 0.000 2.537 312 S HA 0.262 4.734 4.470 0.003 0.000 0.275 312 S C 1.064 175.793 174.600 0.215 0.000 1.272 312 S CA -0.624 57.651 58.200 0.124 0.000 1.050 312 S CB 0.783 64.065 63.200 0.136 0.000 0.961 312 S HN 0.534 nan 8.310 nan 0.000 0.496 313 L N 4.120 125.378 121.223 0.057 0.000 2.353 313 L HA 0.064 4.406 4.340 0.003 0.000 0.220 313 L C 0.141 177.203 176.870 0.320 0.000 1.133 313 L CA 0.725 55.677 54.840 0.186 0.000 0.798 313 L CB -0.417 41.701 42.059 0.098 0.000 0.922 313 L HN 0.492 nan 8.230 nan 0.000 0.445 314 L N 0.315 121.689 121.223 0.252 0.000 2.317 314 L HA 0.305 4.647 4.340 0.003 0.000 0.281 314 L C -0.146 176.815 176.870 0.153 0.000 1.024 314 L CA -0.846 54.148 54.840 0.255 0.000 0.810 314 L CB 1.218 43.417 42.059 0.235 0.000 1.240 314 L HN 0.109 nan 8.230 nan 0.000 0.427 315 N N -0.161 118.594 118.700 0.092 0.000 2.538 315 N HA 0.161 4.903 4.740 0.003 0.000 0.292 315 N C 0.196 175.747 175.510 0.068 0.000 1.262 315 N CA -0.652 52.427 53.050 0.048 0.000 0.976 315 N CB 0.493 38.971 38.487 -0.016 0.000 1.161 315 N HN 0.393 nan 8.380 nan 0.000 0.598 316 D N -0.689 119.740 120.400 0.049 0.000 2.144 316 D HA -0.177 4.465 4.640 0.003 0.000 0.199 316 D C 1.288 177.634 176.300 0.076 0.000 0.984 316 D CA 1.154 55.190 54.000 0.060 0.000 0.834 316 D CB -0.164 40.661 40.800 0.041 0.000 0.955 316 D HN 0.811 nan 8.370 nan 0.000 0.465 317 E N 0.596 120.831 120.200 0.058 0.000 2.077 317 E HA -0.187 4.165 4.350 0.003 0.000 0.193 317 E C 1.231 177.922 176.600 0.152 0.000 0.989 317 E CA 1.152 57.599 56.400 0.078 0.000 0.800 317 E CB 0.190 29.908 29.700 0.031 0.000 0.746 317 E HN 0.115 nan 8.360 nan 0.000 0.452 318 D N 0.613 121.100 120.400 0.144 0.000 2.117 318 D HA -0.157 4.485 4.640 0.003 0.000 0.197 318 D C 1.813 178.351 176.300 0.396 0.000 0.987 318 D CA 1.091 55.269 54.000 0.296 0.000 0.829 318 D CB -0.127 40.835 40.800 0.270 0.000 0.961 318 D HN 0.220 nan 8.370 nan 0.000 0.460 319 K N 0.646 121.192 120.400 0.245 0.000 2.097 319 K HA -0.011 4.311 4.320 0.003 0.000 0.205 319 K C 2.133 178.835 176.600 0.169 0.000 1.050 319 K CA 0.940 57.344 56.287 0.196 0.000 0.938 319 K CB -0.043 32.538 32.500 0.135 0.000 0.718 319 K HN 0.017 nan 8.250 nan 0.000 0.442 320 A N 1.694 124.610 122.820 0.160 0.000 1.972 320 A HA -0.160 4.162 4.320 0.003 0.000 0.219 320 A C 1.607 179.270 177.584 0.131 0.000 1.169 320 A CA 1.419 53.531 52.037 0.126 0.000 0.635 320 A CB -0.113 18.954 19.000 0.111 0.000 0.810 320 A HN 0.166 nan 8.150 nan 0.000 0.446 321 K N -0.668 119.853 120.400 0.201 0.000 2.397 321 K HA 0.086 4.408 4.320 0.003 0.000 0.202 321 K C -0.414 176.186 176.600 -0.000 0.000 1.022 321 K CA -0.057 56.305 56.287 0.124 0.000 1.141 321 K CB 0.209 32.843 32.500 0.223 0.000 0.857 321 K HN 0.419 nan 8.250 nan 0.000 0.514 322 N N 0.490 119.248 118.700 0.096 0.000 2.754 322 N HA -0.165 4.577 4.740 0.003 0.000 0.248 322 N C -1.173 174.325 175.510 -0.019 0.000 1.093 322 N CA 0.775 53.851 53.050 0.043 0.000 0.699 322 N CB -1.410 37.073 38.487 -0.007 0.000 1.016 322 N HN 0.257 nan 8.380 nan 0.000 0.552 323 W N 0.507 121.815 121.300 0.013 0.000 2.251 323 W HA 0.345 5.007 4.660 0.003 0.000 0.327 323 W C 1.172 177.566 176.519 -0.208 0.000 1.361 323 W CA -0.103 57.183 57.345 -0.098 0.000 1.234 323 W CB 0.629 30.108 29.460 0.032 0.000 1.212 323 W HN 0.056 nan 8.180 nan 0.000 0.557 324 V N 1.595 121.387 119.914 -0.204 0.000 3.188 324 V HA 0.677 4.799 4.120 0.003 0.000 0.305 324 V C -2.848 173.006 176.094 -0.399 0.000 1.232 324 V CA -3.474 58.678 62.300 -0.247 0.000 1.043 324 V CB 1.770 33.471 31.823 -0.203 0.000 1.068 324 V HN 0.228 nan 8.190 nan 0.000 0.439 325 P HA 0.621 nan 4.420 nan 0.000 0.274 325 P C -0.172 177.085 177.300 -0.072 0.000 1.231 325 P CA 0.341 63.297 63.100 -0.241 0.000 0.790 325 P CB 1.053 32.559 31.700 -0.323 0.000 0.951 326 G N -0.539 108.261 108.800 -0.001 0.000 2.742 326 G HA2 0.654 4.616 3.960 0.003 0.000 0.296 326 G HA3 0.654 4.616 3.960 0.003 0.000 0.296 326 G C -0.889 174.027 174.900 0.026 0.000 1.436 326 G CA -0.208 44.970 45.100 0.130 0.000 0.928 326 G HN 0.793 nan 8.290 nan 0.000 0.520 327 G N -0.632 108.156 108.800 -0.020 0.000 2.332 327 G HA2 0.349 4.311 3.960 0.003 0.000 0.265 327 G HA3 0.349 4.311 3.960 0.003 0.000 0.265 327 G C -0.553 174.279 174.900 -0.113 0.000 1.329 327 G CA 0.123 45.228 45.100 0.008 0.000 0.949 327 G HN 0.713 nan 8.290 nan 0.000 0.476 328 Y N -0.003 120.400 120.300 0.172 0.000 3.052 328 Y HA 0.398 4.950 4.550 0.004 0.000 0.176 328 Y C 1.587 177.642 175.900 0.259 0.000 0.916 328 Y CA 0.215 58.416 58.100 0.168 0.000 1.720 328 Y CB 0.276 38.646 38.460 -0.149 0.000 1.299 328 Y HN 0.299 nan 8.280 nan 0.000 0.428 329 N N 2.959 121.855 118.700 0.327 0.000 3.050 329 N HA 0.121 4.863 4.740 0.003 0.000 0.289 329 N C 0.542 176.176 175.510 0.206 0.000 1.209 329 N CA 0.212 53.422 53.050 0.266 0.000 1.154 329 N CB 0.150 38.751 38.487 0.191 0.000 1.444 329 N HN 0.486 nan 8.380 nan 0.000 0.529 330 L N -0.926 120.380 121.223 0.139 0.000 2.607 330 L HA 0.298 4.639 4.340 0.003 0.000 0.228 330 L C 0.310 177.014 176.870 -0.276 0.000 1.123 330 L CA -0.038 54.819 54.840 0.027 0.000 0.890 330 L CB 0.198 42.235 42.059 -0.036 0.000 1.103 330 L HN -0.081 nan 8.230 nan 0.000 0.468 331 V N -2.613 117.205 119.914 -0.161 0.000 3.102 331 V HA 1.051 5.173 4.120 0.003 0.000 0.312 331 V C -0.118 175.935 176.094 -0.069 0.000 1.135 331 V CA 0.053 62.260 62.300 -0.154 0.000 1.022 331 V CB 1.232 32.999 31.823 -0.093 0.000 1.056 331 V HN 0.121 nan 8.190 nan 0.000 0.436 332 G N 0.515 109.315 108.800 -0.001 0.000 2.698 332 G HA2 0.663 4.625 3.960 0.003 0.000 0.293 332 G HA3 0.663 4.625 3.960 0.003 0.000 0.293 332 G C -2.372 172.636 174.900 0.180 0.000 1.437 332 G CA -0.732 44.409 45.100 0.069 0.000 0.852 332 G HN 1.175 nan 8.290 nan 0.000 0.499 333 L N 0.813 122.140 121.223 0.174 0.000 2.385 333 L HA 0.553 4.895 4.340 0.003 0.000 0.273 333 L C -0.497 176.513 176.870 0.234 0.000 0.990 333 L CA -0.851 54.116 54.840 0.212 0.000 0.821 333 L CB 1.959 44.111 42.059 0.154 0.000 1.279 333 L HN 0.723 nan 8.230 nan 0.000 0.412 334 H N 4.893 124.090 119.070 0.213 0.000 2.761 334 H HA 0.300 4.857 4.556 0.003 0.000 0.284 334 H C 0.411 175.792 175.328 0.088 0.000 1.105 334 H CA -0.119 56.015 56.048 0.144 0.000 1.352 334 H CB 0.958 30.856 29.762 0.227 0.000 1.423 334 H HN 0.736 nan 8.280 nan 0.000 0.464 335 R N 2.978 123.346 120.500 -0.221 0.000 2.115 335 R HA -0.072 4.270 4.340 0.003 0.000 0.230 335 R C 2.172 178.373 176.300 -0.165 0.000 1.111 335 R CA 1.195 57.216 56.100 -0.132 0.000 0.976 335 R CB 0.129 30.370 30.300 -0.099 0.000 0.870 335 R HN 0.580 nan 8.270 nan 0.000 0.445 336 A N 0.878 123.485 122.820 -0.355 0.000 1.969 336 A HA -0.149 4.173 4.320 0.003 0.000 0.218 336 A C 2.116 179.696 177.584 -0.007 0.000 1.169 336 A CA 1.875 53.812 52.037 -0.167 0.000 0.635 336 A CB -0.220 18.681 19.000 -0.165 0.000 0.810 336 A HN 0.416 nan 8.150 nan 0.000 0.445 337 S N -3.148 112.621 115.700 0.115 0.000 2.505 337 S HA 0.408 4.880 4.470 0.003 0.000 0.216 337 S C 1.457 176.113 174.600 0.094 0.000 1.018 337 S CA 1.127 59.430 58.200 0.172 0.000 0.911 337 S CB 0.055 63.435 63.200 0.300 0.000 0.818 337 S HN 1.875 nan 8.310 nan 0.000 0.497 338 G N 1.783 110.636 108.800 0.088 0.000 2.162 338 G HA2 -0.274 3.688 3.960 0.003 0.000 0.260 338 G HA3 -0.274 3.688 3.960 0.003 0.000 0.260 338 G C 0.067 174.980 174.900 0.023 0.000 0.976 338 G CA 0.016 45.144 45.100 0.047 0.000 0.655 338 G HN 0.578 nan 8.290 nan 0.000 0.533 339 R N -0.229 120.309 120.500 0.063 0.000 2.442 339 R HA 0.505 4.847 4.340 0.003 0.000 0.291 339 R C 0.508 176.737 176.300 -0.119 0.000 1.069 339 R CA 0.039 56.085 56.100 -0.089 0.000 1.022 339 R CB 0.693 30.904 30.300 -0.147 0.000 0.976 339 R HN 0.428 nan 8.270 nan 0.000 0.443 340 M N 3.457 122.912 119.600 -0.241 0.000 2.294 340 M HA 0.318 4.800 4.480 0.003 0.000 0.335 340 M C -1.591 174.484 176.300 -0.375 0.000 1.079 340 M CA -0.647 54.555 55.300 -0.162 0.000 0.982 340 M CB 1.068 33.617 32.600 -0.085 0.000 1.651 340 M HN 0.437 nan 8.290 nan 0.000 0.437 341 Y N 3.397 123.654 120.300 -0.071 0.000 2.341 341 Y HA 0.689 5.241 4.550 0.003 0.000 0.337 341 Y C -0.469 175.299 175.900 -0.220 0.000 1.014 341 Y CA -0.669 57.353 58.100 -0.131 0.000 1.111 341 Y CB 1.856 40.212 38.460 -0.173 0.000 1.194 341 Y HN 0.471 nan 8.280 nan 0.000 0.462 342 V N 5.078 124.917 119.914 -0.124 0.000 2.777 342 V HA 0.489 4.611 4.120 0.003 0.000 0.306 342 V C -1.359 174.617 176.094 -0.198 0.000 1.112 342 V CA -1.181 60.979 62.300 -0.233 0.000 0.917 342 V CB 1.181 32.893 31.823 -0.185 0.000 1.018 342 V HN 0.650 nan 8.190 nan 0.000 0.426 343 F N 7.377 127.260 119.950 -0.111 0.000 2.456 343 F HA 0.561 5.090 4.527 0.003 0.000 0.358 343 F C 0.583 176.276 175.800 -0.179 0.000 1.095 343 F CA -0.186 57.756 58.000 -0.096 0.000 1.216 343 F CB 1.130 40.100 39.000 -0.049 0.000 1.125 343 F HN 0.245 nan 8.300 nan 0.000 0.549 344 M N 4.286 123.902 119.600 0.027 0.000 2.572 344 M HA 0.382 4.864 4.480 0.003 0.000 0.299 344 M C -0.589 175.836 176.300 0.209 0.000 1.205 344 M CA -0.639 54.579 55.300 -0.137 0.000 0.876 344 M CB 2.483 34.610 32.600 -0.788 0.000 1.728 344 M HN 0.633 nan 8.290 nan 0.000 0.458 345 H N -0.387 118.740 119.070 0.094 0.000 3.012 345 H HA 0.674 5.232 4.556 0.003 0.000 0.367 345 H C -3.283 171.730 175.328 -0.525 0.000 1.211 345 H CA -1.796 54.186 56.048 -0.110 0.000 1.139 345 H CB 1.807 31.553 29.762 -0.026 0.000 1.838 345 H HN 0.280 nan 8.280 nan 0.000 0.550 346 P HA 0.067 nan 4.420 nan 0.000 0.279 346 P C -0.481 176.584 177.300 -0.393 0.000 1.276 346 P CA -0.087 62.334 63.100 -1.132 0.000 0.801 346 P CB 0.752 31.742 31.700 -1.184 0.000 1.127 347 D N -2.525 117.696 120.400 -0.299 0.000 2.723 347 D HA -0.127 4.515 4.640 0.003 0.000 0.236 347 D C 0.723 176.995 176.300 -0.048 0.000 1.138 347 D CA 1.284 55.219 54.000 -0.108 0.000 0.676 347 D CB -1.983 38.784 40.800 -0.054 0.000 1.069 347 D HN 0.640 nan 8.370 nan 0.000 0.430 348 G N 0.439 109.184 108.800 -0.092 0.000 2.441 348 G HA2 0.378 4.340 3.960 0.003 0.000 0.243 348 G HA3 0.378 4.340 3.960 0.003 0.000 0.243 348 G C 0.480 175.369 174.900 -0.018 0.000 1.281 348 G CA 0.187 45.247 45.100 -0.067 0.000 0.854 348 G HN 0.429 nan 8.290 nan 0.000 0.560 349 K N 0.085 120.469 120.400 -0.027 0.000 2.614 349 K HA 0.459 4.780 4.320 0.003 0.000 0.293 349 K C -1.025 175.581 176.600 0.010 0.000 1.045 349 K CA -1.064 55.235 56.287 0.019 0.000 0.880 349 K CB 0.911 33.416 32.500 0.009 0.000 1.552 349 K HN 0.339 nan 8.250 nan 0.000 0.404 350 E N 0.161 120.397 120.200 0.060 0.000 2.480 350 E HA 0.226 4.578 4.350 0.003 0.000 0.258 350 E C 0.773 177.391 176.600 0.030 0.000 0.984 350 E CA 2.246 58.692 56.400 0.076 0.000 0.930 350 E CB -0.144 29.610 29.700 0.089 0.000 0.936 350 E HN 0.843 nan 8.360 nan 0.000 0.466 351 G N 2.990 111.833 108.800 0.072 0.000 2.179 351 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 351 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 351 G C 0.742 175.467 174.900 -0.291 0.000 0.990 351 G CA 0.545 45.639 45.100 -0.011 0.000 0.646 351 G HN 0.912 nan 8.290 nan 0.000 0.517 352 T N -1.478 112.822 114.554 -0.423 0.000 3.145 352 T HA 0.235 4.586 4.350 0.003 0.000 0.255 352 T C 1.777 176.141 174.700 -0.560 0.000 1.039 352 T CA 0.879 62.345 62.100 -1.057 0.000 0.928 352 T CB -0.509 67.662 68.868 -1.161 0.000 1.029 352 T HN 0.727 nan 8.240 nan 0.000 0.554 353 H N 1.206 120.058 119.070 -0.364 0.000 2.546 353 H HA 0.211 4.769 4.556 0.003 0.000 0.277 353 H C 0.896 176.175 175.328 -0.082 0.000 1.004 353 H CA 0.472 56.354 56.048 -0.276 0.000 1.231 353 H CB -0.118 29.072 29.762 -0.953 0.000 1.382 353 H HN 0.413 nan 8.280 nan 0.000 0.580 354 K N 0.288 120.474 120.400 -0.357 0.000 2.455 354 K HA 0.158 4.480 4.320 0.003 0.000 0.206 354 K C -0.629 175.962 176.600 -0.015 0.000 1.027 354 K CA -0.535 55.586 56.287 -0.277 0.000 1.113 354 K CB 0.513 32.740 32.500 -0.455 0.000 0.850 354 K HN -0.066 nan 8.250 nan 0.000 0.503 355 F N 2.451 122.201 119.950 -0.334 0.000 2.506 355 F HA 0.146 4.675 4.527 0.003 0.000 0.351 355 F C -1.758 173.862 175.800 -0.300 0.000 1.136 355 F CA -2.895 54.858 58.000 -0.411 0.000 1.298 355 F CB -0.085 38.409 39.000 -0.843 0.000 1.145 355 F HN -0.085 nan 8.300 nan 0.000 0.593 356 P HA 0.117 nan 4.420 nan 0.000 0.268 356 P C -1.083 176.156 177.300 -0.101 0.000 1.208 356 P CA -0.277 62.733 63.100 -0.150 0.000 0.777 356 P CB 0.413 32.005 31.700 -0.180 0.000 0.875 357 A N 2.346 125.063 122.820 -0.171 0.000 2.454 357 A HA 0.386 4.708 4.320 0.003 0.000 0.260 357 A C 1.464 179.083 177.584 0.059 0.000 1.106 357 A CA 0.397 52.416 52.037 -0.030 0.000 0.780 357 A CB -0.411 18.484 19.000 -0.175 0.000 1.044 357 A HN 0.587 nan 8.150 nan 0.000 0.498 358 A N 2.609 125.540 122.820 0.185 0.000 1.970 358 A HA 0.184 4.505 4.320 0.003 0.000 0.216 358 A C 0.810 178.582 177.584 0.314 0.000 1.170 358 A CA 1.155 53.329 52.037 0.229 0.000 0.645 358 A CB -0.015 19.136 19.000 0.251 0.000 0.816 358 A HN 0.835 nan 8.150 nan 0.000 0.447 359 E N -1.523 118.902 120.200 0.375 0.000 2.413 359 E HA 0.560 4.911 4.350 0.003 0.000 0.277 359 E C -1.606 175.193 176.600 0.332 0.000 0.958 359 E CA -0.692 55.928 56.400 0.368 0.000 0.779 359 E CB 1.955 31.945 29.700 0.484 0.000 1.278 359 E HN 0.257 nan 8.360 nan 0.000 0.456 360 I N 1.531 122.299 120.570 0.330 0.000 2.336 360 I HA 0.320 4.492 4.170 0.003 0.000 0.292 360 I C -0.789 175.557 176.117 0.381 0.000 0.991 360 I CA -0.671 60.806 61.300 0.294 0.000 1.227 360 I CB 0.591 38.705 38.000 0.190 0.000 1.366 360 I HN 0.243 nan 8.210 nan 0.000 0.466 361 W N 5.477 126.757 121.300 -0.032 0.000 2.496 361 W HA 0.523 5.185 4.660 0.003 0.000 0.327 361 W C -0.546 175.873 176.519 -0.168 0.000 1.086 361 W CA -1.000 56.279 57.345 -0.109 0.000 1.222 361 W CB 1.202 30.583 29.460 -0.132 0.000 1.304 361 W HN 0.006 nan 8.180 nan 0.000 0.547 362 V N 5.939 125.841 119.914 -0.019 0.000 2.334 362 V HA 0.381 4.503 4.120 0.003 0.000 0.281 362 V C 0.021 175.996 176.094 -0.199 0.000 1.016 362 V CA -0.867 61.269 62.300 -0.274 0.000 0.832 362 V CB 0.746 32.400 31.823 -0.281 0.000 0.999 362 V HN 0.331 nan 8.190 nan 0.000 0.439 363 M N 3.301 122.785 119.600 -0.193 0.000 2.336 363 M HA 0.459 4.941 4.480 0.003 0.000 0.342 363 M C -0.440 175.801 176.300 -0.099 0.000 1.128 363 M CA -0.686 54.580 55.300 -0.058 0.000 1.016 363 M CB 1.539 34.205 32.600 0.110 0.000 1.665 363 M HN 0.532 nan 8.290 nan 0.000 0.445 364 D N 2.422 122.765 120.400 -0.095 0.000 2.339 364 D HA 0.128 4.770 4.640 0.003 0.000 0.241 364 D C 0.972 177.180 176.300 -0.153 0.000 1.183 364 D CA 0.088 54.017 54.000 -0.118 0.000 0.859 364 D CB 1.118 41.843 40.800 -0.126 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 1.182 115.660 114.554 -0.128 0.000 3.072 365 T HA -0.051 4.301 4.350 0.003 0.000 0.266 365 T C 1.453 176.009 174.700 -0.241 0.000 1.127 365 T CA 0.751 62.753 62.100 -0.164 0.000 1.107 365 T CB 0.199 68.933 68.868 -0.224 0.000 0.910 365 T HN 0.309 nan 8.240 nan 0.000 0.513 366 K N 1.295 121.580 120.400 -0.191 0.000 2.067 366 K HA 0.016 4.338 4.320 0.003 0.000 0.203 366 K C 2.732 179.183 176.600 -0.249 0.000 1.048 366 K CA 1.569 57.750 56.287 -0.177 0.000 0.954 366 K CB -0.264 32.170 32.500 -0.110 0.000 0.737 366 K HN 0.536 nan 8.250 nan 0.000 0.444 367 T N -1.113 113.289 114.554 -0.252 0.000 3.067 367 T HA 0.079 4.431 4.350 0.003 0.000 0.261 367 T C 0.358 174.818 174.700 -0.399 0.000 1.110 367 T CA 0.055 61.999 62.100 -0.261 0.000 1.113 367 T CB -0.193 68.563 68.868 -0.186 0.000 0.917 367 T HN 0.136 nan 8.240 nan 0.000 0.499 368 K N 0.890 120.916 120.400 -0.623 0.000 3.117 368 K HA -0.122 4.200 4.320 0.003 0.000 0.269 368 K C -0.702 175.602 176.600 -0.494 0.000 1.098 368 K CA 0.397 55.996 56.287 -1.147 0.000 0.785 368 K CB -1.197 30.436 32.500 -1.446 0.000 1.242 368 K HN 0.489 nan 8.250 nan 0.000 0.491 369 Q N 0.260 119.911 119.800 -0.249 0.000 2.421 369 Q HA 0.335 4.677 4.340 0.003 0.000 0.280 369 Q C -0.525 175.437 176.000 -0.065 0.000 1.085 369 Q CA -0.876 54.867 55.803 -0.101 0.000 0.807 369 Q CB 2.093 30.756 28.738 -0.126 0.000 1.405 369 Q HN 0.256 nan 8.270 nan 0.000 0.419 370 R N 0.608 121.065 120.500 -0.072 0.000 2.543 370 R HA 0.210 4.552 4.340 0.003 0.000 0.277 370 R C 0.894 177.093 176.300 -0.168 0.000 1.074 370 R CA 0.210 56.228 56.100 -0.137 0.000 1.076 370 R CB 0.524 30.649 30.300 -0.292 0.000 0.993 370 R HN 0.555 nan 8.270 nan 0.000 0.459 371 V N 0.273 120.088 119.914 -0.165 0.000 3.455 371 V HA 0.522 4.644 4.120 0.003 0.000 0.250 371 V C 0.275 176.275 176.094 -0.157 0.000 1.230 371 V CA 0.665 62.876 62.300 -0.148 0.000 1.105 371 V CB 0.192 31.942 31.823 -0.122 0.000 0.850 371 V HN 0.707 nan 8.190 nan 0.000 0.461 372 A N 1.202 123.915 122.820 -0.179 0.000 2.609 372 A HA 0.909 5.230 4.320 0.003 0.000 0.291 372 A C -0.814 176.651 177.584 -0.198 0.000 1.096 372 A CA -0.825 51.115 52.037 -0.161 0.000 0.684 372 A CB 1.570 20.516 19.000 -0.090 0.000 1.282 372 A HN 0.669 nan 8.150 nan 0.000 0.412 373 R N 0.484 120.881 120.500 -0.172 0.000 2.584 373 R HA 0.782 5.124 4.340 0.003 0.000 0.276 373 R C -1.316 174.986 176.300 0.002 0.000 1.046 373 R CA -0.505 55.523 56.100 -0.120 0.000 0.906 373 R CB 1.128 31.205 30.300 -0.371 0.000 1.215 373 R HN 1.169 nan 8.270 nan 0.000 0.449 374 I N -1.940 118.690 120.570 0.100 0.000 3.074 374 I HA 0.644 4.816 4.170 0.003 0.000 0.310 374 I C -2.798 173.423 176.117 0.174 0.000 1.153 374 I CA -3.357 58.014 61.300 0.118 0.000 0.993 374 I CB 2.551 40.619 38.000 0.112 0.000 1.237 374 I HN 0.334 nan 8.210 nan 0.000 0.443 375 P HA 0.130 nan 4.420 nan 0.000 0.266 375 P C 0.558 177.979 177.300 0.202 0.000 1.195 375 P CA 0.118 63.329 63.100 0.184 0.000 0.768 375 P CB 0.794 32.586 31.700 0.153 0.000 0.838 376 G N 2.725 111.640 108.800 0.191 0.000 2.777 376 G HA2 -0.093 3.869 3.960 0.003 0.000 0.211 376 G HA3 -0.093 3.869 3.960 0.003 0.000 0.211 376 G C 0.413 175.369 174.900 0.093 0.000 1.149 376 G CA -0.237 44.962 45.100 0.165 0.000 0.785 376 G HN 0.522 nan 8.290 nan 0.000 0.536 377 R N 0.105 120.658 120.500 0.088 0.000 3.627 377 R HA -0.161 4.181 4.340 0.003 0.000 0.281 377 R C -0.121 176.164 176.300 -0.025 0.000 1.140 377 R CA 0.586 56.714 56.100 0.048 0.000 0.761 377 R CB -1.937 28.415 30.300 0.087 0.000 1.181 377 R HN 0.361 nan 8.270 nan 0.000 0.472 378 D N -2.885 117.481 120.400 -0.057 0.000 2.911 378 D HA -0.203 4.439 4.640 0.003 0.000 0.227 378 D C 0.323 176.501 176.300 -0.204 0.000 1.164 378 D CA 1.667 55.596 54.000 -0.118 0.000 0.782 378 D CB -1.085 39.657 40.800 -0.097 0.000 1.094 378 D HN 0.680 nan 8.370 nan 0.000 0.425 379 A N -0.350 122.281 122.820 -0.315 0.000 2.386 379 A HA 0.518 4.840 4.320 0.003 0.000 0.248 379 A C 1.386 178.514 177.584 -0.760 0.000 1.082 379 A CA -0.053 51.681 52.037 -0.506 0.000 0.789 379 A CB 0.529 19.186 19.000 -0.572 0.000 1.025 379 A HN 0.244 nan 8.150 nan 0.000 0.490 380 L N 0.282 121.230 121.223 -0.459 0.000 2.653 380 L HA 0.202 4.544 4.340 0.003 0.000 0.230 380 L C 0.529 177.489 176.870 0.149 0.000 1.055 380 L CA 0.417 55.155 54.840 -0.170 0.000 0.880 380 L CB 0.423 42.504 42.059 0.037 0.000 1.195 380 L HN 0.607 nan 8.230 nan 0.000 0.492 381 S N 0.277 116.111 115.700 0.223 0.000 2.595 381 S HA 0.800 5.272 4.470 0.003 0.000 0.281 381 S C -0.664 174.202 174.600 0.442 0.000 1.117 381 S CA -0.631 57.796 58.200 0.378 0.000 0.873 381 S CB 2.493 65.785 63.200 0.153 0.000 1.108 381 S HN 0.167 nan 8.310 nan 0.000 0.477 382 M N 0.055 119.829 119.600 0.290 0.000 2.716 382 M HA 0.860 5.342 4.480 0.003 0.000 0.278 382 M C -0.964 175.389 176.300 0.088 0.000 1.281 382 M CA -0.534 54.864 55.300 0.162 0.000 0.814 382 M CB 2.066 34.659 32.600 -0.013 0.000 1.719 382 M HN 0.517 nan 8.290 nan 0.000 0.457 383 T N 0.500 115.101 114.554 0.078 0.000 2.840 383 T HA 0.695 5.047 4.350 0.003 0.000 0.317 383 T C -1.967 172.840 174.700 0.178 0.000 1.401 383 T CA -0.653 61.517 62.100 0.116 0.000 1.028 383 T CB 1.698 70.644 68.868 0.131 0.000 1.317 383 T HN 0.622 nan 8.240 nan 0.000 0.495 384 I N 2.864 123.537 120.570 0.171 0.000 2.509 384 I HA 0.427 4.599 4.170 0.003 0.000 0.293 384 I C -0.407 175.711 176.117 0.002 0.000 1.020 384 I CA -0.705 60.650 61.300 0.090 0.000 1.088 384 I CB 1.709 39.718 38.000 0.014 0.000 1.267 384 I HN 0.772 nan 8.210 nan 0.000 0.430 385 D N 4.330 124.533 120.400 -0.327 0.000 2.349 385 D HA 0.237 4.879 4.640 0.003 0.000 0.232 385 D C 0.890 177.023 176.300 -0.278 0.000 1.071 385 D CA -0.314 53.325 54.000 -0.601 0.000 0.832 385 D CB 1.385 41.316 40.800 -1.449 0.000 1.086 385 D HN 0.275 nan 8.370 nan 0.000 0.504 386 Q N 2.167 121.865 119.800 -0.170 0.000 2.046 386 Q HA -0.153 4.189 4.340 0.003 0.000 0.200 386 Q C 1.428 177.374 176.000 -0.089 0.000 0.975 386 Q CA 1.461 57.197 55.803 -0.111 0.000 0.836 386 Q CB -0.114 28.558 28.738 -0.110 0.000 0.896 386 Q HN 0.710 nan 8.270 nan 0.000 0.428 387 Q N -0.002 119.737 119.800 -0.102 0.000 2.311 387 Q HA -0.018 4.324 4.340 0.003 0.000 0.203 387 Q C 1.419 177.393 176.000 -0.043 0.000 0.954 387 Q CA 0.604 56.372 55.803 -0.059 0.000 0.885 387 Q CB 0.199 28.910 28.738 -0.046 0.000 0.963 387 Q HN 0.081 nan 8.270 nan 0.000 0.471 388 R N 0.406 120.853 120.500 -0.089 0.000 2.362 388 R HA 0.108 4.450 4.340 0.003 0.000 0.227 388 R C -0.454 175.822 176.300 -0.041 0.000 0.905 388 R CA -0.038 56.028 56.100 -0.055 0.000 1.067 388 R CB 0.345 30.605 30.300 -0.067 0.000 1.078 388 R HN 0.140 nan 8.270 nan 0.000 0.516 389 N N 0.833 119.519 118.700 -0.025 0.000 2.708 389 N HA -0.197 4.545 4.740 0.003 0.000 0.255 389 N C -1.206 174.277 175.510 -0.044 0.000 1.046 389 N CA 0.917 53.989 53.050 0.036 0.000 0.715 389 N CB -1.179 37.348 38.487 0.067 0.000 0.895 389 N HN 0.224 nan 8.380 nan 0.000 0.545 390 L N -0.164 120.991 121.223 -0.113 0.000 2.354 390 L HA 0.660 5.002 4.340 0.003 0.000 0.269 390 L C 0.281 177.132 176.870 -0.031 0.000 1.005 390 L CA -0.632 54.162 54.840 -0.077 0.000 0.819 390 L CB 2.256 44.233 42.059 -0.138 0.000 1.311 390 L HN 0.166 nan 8.230 nan 0.000 0.423 391 M N 3.268 122.894 119.600 0.042 0.000 2.326 391 M HA 0.574 5.056 4.480 0.003 0.000 0.306 391 M C -1.883 174.532 176.300 0.191 0.000 1.054 391 M CA -0.481 54.846 55.300 0.044 0.000 0.922 391 M CB 1.860 34.330 32.600 -0.216 0.000 1.632 391 M HN 0.467 nan 8.290 nan 0.000 0.436 392 L N 3.633 124.954 121.223 0.164 0.000 2.322 392 L HA 0.724 5.066 4.340 0.003 0.000 0.279 392 L C 0.140 177.105 176.870 0.160 0.000 1.036 392 L CA -0.702 54.200 54.840 0.103 0.000 0.807 392 L CB 1.864 43.856 42.059 -0.111 0.000 1.226 392 L HN 0.798 nan 8.230 nan 0.000 0.433 393 T N 0.417 115.107 114.554 0.228 0.000 2.916 393 T HA 0.781 5.133 4.350 0.003 0.000 0.292 393 T C -1.022 173.758 174.700 0.133 0.000 1.055 393 T CA -0.796 61.468 62.100 0.273 0.000 1.009 393 T CB 2.207 71.330 68.868 0.425 0.000 1.118 393 T HN 0.388 nan 8.240 nan 0.000 0.497 394 L N 2.001 123.277 121.223 0.088 0.000 2.505 394 L HA 0.576 4.918 4.340 0.003 0.000 0.266 394 L C -0.622 176.215 176.870 -0.055 0.000 0.954 394 L CA -0.344 54.496 54.840 0.001 0.000 0.852 394 L CB 2.093 44.150 42.059 -0.003 0.000 1.282 394 L HN 0.881 nan 8.230 nan 0.000 0.403 395 D N 2.004 122.359 120.400 -0.075 0.000 2.363 395 D HA 0.398 5.040 4.640 0.003 0.000 0.214 395 D C 1.107 177.346 176.300 -0.102 0.000 1.093 395 D CA 0.542 54.480 54.000 -0.104 0.000 0.837 395 D CB 0.767 41.511 40.800 -0.094 0.000 0.948 395 D HN 0.947 nan 8.370 nan 0.000 0.507 396 G N -0.776 107.965 108.800 -0.098 0.000 2.339 396 G HA2 -0.180 3.782 3.960 0.003 0.000 0.209 396 G HA3 -0.180 3.782 3.960 0.003 0.000 0.209 396 G C 1.083 175.938 174.900 -0.074 0.000 1.015 396 G CA 0.069 45.105 45.100 -0.107 0.000 0.635 396 G HN 0.768 nan 8.290 nan 0.000 0.499 397 G N -0.317 108.447 108.800 -0.060 0.000 2.599 397 G HA2 0.350 4.312 3.960 0.003 0.000 0.196 397 G HA3 0.350 4.312 3.960 0.003 0.000 0.196 397 G C 0.130 175.000 174.900 -0.049 0.000 1.148 397 G CA 0.606 45.682 45.100 -0.039 0.000 0.809 397 G HN 0.469 nan 8.290 nan 0.000 0.764 398 N N 0.484 119.146 118.700 -0.064 0.000 2.269 398 N HA 0.534 5.276 4.740 0.003 0.000 0.304 398 N C -1.350 174.110 175.510 -0.083 0.000 1.072 398 N CA -0.251 52.751 53.050 -0.080 0.000 0.802 398 N CB 3.046 41.493 38.487 -0.065 0.000 1.348 398 N HN -0.140 nan 8.380 nan 0.000 0.484 399 V N 2.328 122.172 119.914 -0.116 0.000 2.384 399 V HA 0.317 4.438 4.120 0.003 0.000 0.287 399 V C -0.140 175.904 176.094 -0.083 0.000 1.020 399 V CA -0.869 61.371 62.300 -0.100 0.000 0.850 399 V CB 1.120 32.849 31.823 -0.157 0.000 0.987 399 V HN 0.537 nan 8.190 nan 0.000 0.436 400 N N 3.417 122.097 118.700 -0.032 0.000 2.456 400 N HA 0.508 5.250 4.740 0.003 0.000 0.288 400 N C -0.828 174.640 175.510 -0.069 0.000 1.059 400 N CA -0.334 52.667 53.050 -0.081 0.000 0.946 400 N CB 2.514 40.981 38.487 -0.034 0.000 1.150 400 N HN 0.370 nan 8.380 nan 0.000 0.479 401 V N 3.084 122.898 119.914 -0.167 0.000 2.384 401 V HA 0.371 4.493 4.120 0.003 0.000 0.287 401 V C -0.920 175.077 176.094 -0.162 0.000 1.020 401 V CA -0.615 61.649 62.300 -0.060 0.000 0.850 401 V CB 0.094 31.936 31.823 0.031 0.000 0.987 401 V HN 0.504 nan 8.190 nan 0.000 0.436 402 Y N 1.674 121.989 120.300 0.025 0.000 2.429 402 Y HA 0.483 5.035 4.550 0.003 0.000 0.342 402 Y C 0.127 176.024 175.900 -0.005 0.000 1.004 402 Y CA -1.012 57.096 58.100 0.013 0.000 1.075 402 Y CB 1.628 40.085 38.460 -0.004 0.000 1.214 402 Y HN 0.630 nan 8.280 nan 0.000 0.455 403 D N 3.751 124.246 120.400 0.159 0.000 2.316 403 D HA 0.165 4.807 4.640 0.003 0.000 0.245 403 D C 0.111 176.443 176.300 0.053 0.000 1.171 403 D CA -0.208 53.841 54.000 0.082 0.000 0.856 403 D CB 0.601 41.443 40.800 0.069 0.000 1.090 403 D HN 0.598 nan 8.370 nan 0.000 0.476 404 I N 1.099 121.653 120.570 -0.027 0.000 3.736 404 I HA 0.191 4.363 4.170 0.003 0.000 0.338 404 I C 1.041 177.054 176.117 -0.172 0.000 1.558 404 I CA -0.491 60.749 61.300 -0.100 0.000 1.147 404 I CB 0.156 38.013 38.000 -0.239 0.000 1.275 404 I HN 0.181 nan 8.210 nan 0.000 0.454 405 S N -0.475 115.176 115.700 -0.081 0.000 2.474 405 S HA 0.066 4.538 4.470 0.003 0.000 0.235 405 S C 0.899 175.464 174.600 -0.060 0.000 0.997 405 S CA 0.433 58.596 58.200 -0.062 0.000 0.949 405 S CB -0.239 62.961 63.200 -0.001 0.000 0.766 405 S HN 0.591 nan 8.310 nan 0.000 0.517 406 Q N 0.145 119.918 119.800 -0.045 0.000 2.458 406 Q HA 0.459 4.801 4.340 0.003 0.000 0.282 406 Q C -2.353 173.632 176.000 -0.025 0.000 1.106 406 Q CA -2.327 53.459 55.803 -0.028 0.000 0.814 406 Q CB 0.851 29.586 28.738 -0.006 0.000 1.425 406 Q HN -0.034 nan 8.270 nan 0.000 0.437 407 P HA -0.141 nan 4.420 nan 0.000 0.216 407 P C -0.152 177.150 177.300 0.003 0.000 1.150 407 P CA 1.210 64.296 63.100 -0.023 0.000 0.837 407 P CB 0.415 32.090 31.700 -0.041 0.000 0.786 408 E N 0.456 120.661 120.200 0.009 0.000 2.152 408 E HA 0.172 4.524 4.350 0.003 0.000 0.285 408 E C -2.296 174.342 176.600 0.063 0.000 1.043 408 E CA -2.754 53.664 56.400 0.031 0.000 0.839 408 E CB 0.464 30.177 29.700 0.022 0.000 1.069 408 E HN 0.037 nan 8.360 nan 0.000 0.399 409 P HA 0.055 nan 4.420 nan 0.000 0.271 409 P C -1.231 176.189 177.300 0.200 0.000 1.218 409 P CA -0.132 63.038 63.100 0.116 0.000 0.780 409 P CB 0.544 32.242 31.700 -0.003 0.000 0.901 410 K N 2.949 123.485 120.400 0.228 0.000 2.358 410 K HA 0.413 4.735 4.320 0.003 0.000 0.260 410 K C -1.292 175.414 176.600 0.177 0.000 0.956 410 K CA -0.913 55.484 56.287 0.184 0.000 0.834 410 K CB 0.313 32.871 32.500 0.095 0.000 1.102 410 K HN 0.225 nan 8.250 nan 0.000 0.431 411 L N 6.271 127.532 121.223 0.064 0.000 2.418 411 L HA 0.221 4.563 4.340 0.003 0.000 0.274 411 L C -0.028 176.752 176.870 -0.151 0.000 1.135 411 L CA 0.570 55.244 54.840 -0.277 0.000 0.870 411 L CB 0.197 42.085 42.059 -0.285 0.000 1.154 411 L HN 0.895 nan 8.230 nan 0.000 0.462 412 L N 4.909 126.036 121.223 -0.161 0.000 2.316 412 L HA 0.295 4.637 4.340 0.003 0.000 0.207 412 L C 0.743 177.574 176.870 -0.065 0.000 1.070 412 L CA 0.122 54.926 54.840 -0.060 0.000 0.820 412 L CB -0.246 41.814 42.059 0.003 0.000 0.992 412 L HN 0.779 nan 8.230 nan 0.000 0.466 413 R N -1.574 118.862 120.500 -0.107 0.000 2.774 413 R HA 0.401 4.743 4.340 0.003 0.000 0.279 413 R C -1.567 174.665 176.300 -0.113 0.000 1.022 413 R CA -0.708 55.343 56.100 -0.083 0.000 0.855 413 R CB 1.101 31.380 30.300 -0.035 0.000 1.279 413 R HN -0.315 nan 8.270 nan 0.000 0.485 414 T N 1.874 116.374 114.554 -0.089 0.000 2.824 414 T HA 0.483 4.835 4.350 0.003 0.000 0.282 414 T C -0.196 174.453 174.700 -0.085 0.000 0.993 414 T CA -0.635 61.410 62.100 -0.092 0.000 0.967 414 T CB 0.984 69.803 68.868 -0.080 0.000 0.960 414 T HN 0.379 nan 8.240 nan 0.000 0.441 415 I N 3.334 123.834 120.570 -0.117 0.000 2.291 415 I HA 0.240 4.412 4.170 0.003 0.000 0.290 415 I C 0.632 176.654 176.117 -0.157 0.000 1.050 415 I CA -0.476 60.728 61.300 -0.161 0.000 1.245 415 I CB 0.627 38.449 38.000 -0.297 0.000 1.405 415 I HN 0.515 nan 8.210 nan 0.000 0.478 416 E N 4.516 124.658 120.200 -0.098 0.000 2.331 416 E HA 0.337 4.689 4.350 0.003 0.000 0.272 416 E C 0.848 177.412 176.600 -0.060 0.000 1.036 416 E CA -0.081 56.276 56.400 -0.071 0.000 0.864 416 E CB 1.138 30.812 29.700 -0.043 0.000 1.035 416 E HN 0.861 nan 8.360 nan 0.000 0.408 417 G N 2.318 111.091 108.800 -0.044 0.000 2.221 417 G HA2 -0.333 3.629 3.960 0.003 0.000 0.265 417 G HA3 -0.333 3.629 3.960 0.003 0.000 0.265 417 G C 0.782 175.703 174.900 0.034 0.000 1.041 417 G CA 0.307 45.404 45.100 -0.005 0.000 0.807 417 G HN 0.630 nan 8.290 nan 0.000 0.502 418 A N -1.368 121.430 122.820 -0.037 0.000 2.066 418 A HA 0.681 5.003 4.320 0.003 0.000 0.218 418 A C 1.520 179.281 177.584 0.295 0.000 1.157 418 A CA 2.105 54.130 52.037 -0.021 0.000 0.670 418 A CB 0.044 18.840 19.000 -0.341 0.000 0.804 418 A HN 2.385 nan 8.150 nan 0.000 0.453 419 A N -1.776 121.152 122.820 0.180 0.000 2.610 419 A HA 0.607 4.929 4.320 0.003 0.000 0.291 419 A C 0.075 177.719 177.584 0.100 0.000 1.086 419 A CA -0.112 52.047 52.037 0.202 0.000 0.677 419 A CB 0.247 19.302 19.000 0.092 0.000 1.278 419 A HN 0.089 nan 8.150 nan 0.000 0.414 420 E N -0.189 120.064 120.200 0.089 0.000 2.140 420 E HA 0.321 4.673 4.350 0.003 0.000 0.191 420 E C 0.516 177.119 176.600 0.005 0.000 0.973 420 E CA 0.998 57.426 56.400 0.047 0.000 0.829 420 E CB 0.376 30.116 29.700 0.067 0.000 0.781 420 E HN 0.863 nan 8.360 nan 0.000 0.466 421 A N 1.272 124.084 122.820 -0.015 0.000 3.158 421 A HA 0.292 4.614 4.320 0.003 0.000 0.302 421 A C -0.785 176.738 177.584 -0.102 0.000 1.162 421 A CA -0.432 51.569 52.037 -0.059 0.000 0.824 421 A CB 0.992 19.979 19.000 -0.022 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 0.993 116.626 115.700 -0.111 0.000 2.473 422 S HA 0.705 5.177 4.470 0.003 0.000 0.307 422 S C 0.186 174.681 174.600 -0.175 0.000 1.094 422 S CA -0.490 57.630 58.200 -0.134 0.000 1.070 422 S CB 0.719 63.868 63.200 -0.085 0.000 1.019 422 S HN 0.569 nan 8.310 nan 0.000 0.480 423 L N 3.802 124.890 121.223 -0.225 0.000 3.014 423 L HA 0.466 4.807 4.340 0.003 0.000 0.263 423 L C 0.318 177.098 176.870 -0.150 0.000 1.207 423 L CA 0.003 54.688 54.840 -0.258 0.000 1.017 423 L CB 0.307 42.063 42.059 -0.504 0.000 1.360 423 L HN 0.619 nan 8.230 nan 0.000 0.560 424 Q N 0.955 120.693 119.800 -0.104 0.000 2.281 424 Q HA 0.456 4.798 4.340 0.003 0.000 0.263 424 Q C -2.031 173.955 176.000 -0.023 0.000 0.989 424 Q CA -0.157 55.619 55.803 -0.045 0.000 0.852 424 Q CB 3.598 32.306 28.738 -0.049 0.000 1.337 424 Q HN -0.062 nan 8.270 nan 0.000 0.418 425 V N 3.669 123.581 119.914 -0.004 0.000 2.735 425 V HA 0.630 4.752 4.120 0.003 0.000 0.310 425 V C -1.647 174.443 176.094 -0.006 0.000 1.061 425 V CA -0.137 62.153 62.300 -0.018 0.000 0.913 425 V CB 2.368 34.150 31.823 -0.067 0.000 1.005 425 V HN 0.909 nan 8.190 nan 0.000 0.428 426 Q N 4.155 123.965 119.800 0.018 0.000 2.359 426 Q HA 0.511 4.853 4.340 0.003 0.000 0.274 426 Q C -1.672 174.389 176.000 0.102 0.000 1.074 426 Q CA -0.478 55.371 55.803 0.076 0.000 0.810 426 Q CB 3.037 31.840 28.738 0.109 0.000 1.342 426 Q HN 0.703 nan 8.270 nan 0.000 0.427 427 F N 0.776 120.811 119.950 0.143 0.000 2.382 427 F HA 0.120 4.649 4.527 0.004 0.000 0.331 427 F C 1.027 176.985 175.800 0.264 0.000 1.121 427 F CA -0.249 57.864 58.000 0.188 0.000 1.183 427 F CB 0.610 39.664 39.000 0.090 0.000 1.207 427 F HN 0.443 nan 8.300 nan 0.000 0.555 428 H N 3.526 122.906 119.070 0.518 0.000 2.964 428 H HA 0.085 4.642 4.556 0.003 0.000 0.328 428 H C -2.224 173.239 175.328 0.226 0.000 1.030 428 H CA -1.324 54.947 56.048 0.373 0.000 1.445 428 H CB 0.813 30.802 29.762 0.378 0.000 1.449 428 H HN 0.206 nan 8.280 nan 0.000 0.581 429 P HA -0.063 nan 4.420 nan 0.000 0.271 429 P C 0.581 178.011 177.300 0.215 0.000 1.216 429 P CA 0.095 63.286 63.100 0.151 0.000 0.771 429 P CB 0.775 32.498 31.700 0.038 0.000 0.864 430 V N -0.105 119.883 119.914 0.123 0.000 3.502 430 V HA 0.335 4.457 4.120 0.003 0.000 0.288 430 V C 1.543 177.668 176.094 0.052 0.000 1.461 430 V CA 1.150 63.506 62.300 0.093 0.000 1.029 430 V CB -0.240 31.625 31.823 0.070 0.000 0.843 430 V HN 0.515 nan 8.190 nan 0.000 0.438 431 G N 0.522 109.345 108.800 0.038 0.000 2.813 431 G HA2 0.428 4.390 3.960 0.003 0.000 0.209 431 G HA3 0.428 4.390 3.960 0.003 0.000 0.209 431 G C 1.034 175.948 174.900 0.024 0.000 1.150 431 G CA 0.657 45.770 45.100 0.022 0.000 0.785 431 G HN 1.446 nan 8.290 nan 0.000 0.535 432 G N -0.525 108.293 108.800 0.031 0.000 2.806 432 G HA2 0.099 4.061 3.960 0.003 0.000 0.236 432 G HA3 0.099 4.061 3.960 0.003 0.000 0.236 432 G C 0.188 175.101 174.900 0.021 0.000 1.387 432 G CA 0.315 45.430 45.100 0.026 0.000 0.884 432 G HN 1.277 nan 8.290 nan 0.000 0.560 433 T N 0.000 114.565 114.554 0.019 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.111 62.100 0.019 0.000 1.349 433 T CB 0.000 68.878 68.868 0.016 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658