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 2hxc_1_B 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 SKQMFSVADD 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 56.407 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.009 0.000 0.812 75 V N 1.830 121.757 119.914 0.021 0.000 2.686 75 V HA 0.331 4.453 4.120 0.003 0.000 0.306 75 V C -0.866 175.250 176.094 0.038 0.000 1.065 75 V CA -0.843 61.472 62.300 0.026 0.000 0.894 75 V CB 1.717 33.555 31.823 0.026 0.000 1.004 75 V HN 0.566 nan 8.190 nan 0.000 0.424 76 L N 5.342 126.588 121.223 0.038 0.000 2.410 76 L HA 0.649 4.991 4.340 0.003 0.000 0.273 76 L C 0.475 177.387 176.870 0.071 0.000 1.152 76 L CA 0.983 55.854 54.840 0.053 0.000 0.855 76 L CB 1.051 43.136 42.059 0.043 0.000 1.129 76 L HN 0.973 nan 8.230 nan 0.000 0.463 77 T N 1.843 116.471 114.554 0.123 0.000 2.907 77 T HA 0.907 5.259 4.350 0.003 0.000 0.292 77 T C 0.001 174.801 174.700 0.166 0.000 1.043 77 T CA -0.250 61.931 62.100 0.134 0.000 1.003 77 T CB 1.608 70.582 68.868 0.178 0.000 1.084 77 T HN 0.798 nan 8.240 nan 0.000 0.483 78 G N -1.041 107.766 108.800 0.011 0.000 3.107 78 G HA2 0.617 4.579 3.960 0.003 0.000 0.232 78 G HA3 0.617 4.579 3.960 0.003 0.000 0.232 78 G C 0.786 175.498 174.900 -0.313 0.000 1.339 78 G CA -0.559 44.524 45.100 -0.029 0.000 1.033 78 G HN 1.965 nan 8.290 nan 0.000 0.567 79 G N -1.508 107.184 108.800 -0.179 0.000 2.143 79 G HA2 -0.220 3.742 3.960 0.003 0.000 0.249 79 G HA3 -0.220 3.742 3.960 0.003 0.000 0.249 79 G C 0.340 175.107 174.900 -0.222 0.000 0.981 79 G CA 0.494 45.481 45.100 -0.189 0.000 0.665 79 G HN 0.796 nan 8.290 nan 0.000 0.528 80 H N 0.482 119.572 119.070 0.033 0.000 2.551 80 H HA 0.558 5.116 4.556 0.003 0.000 0.358 80 H C 0.506 175.853 175.328 0.032 0.000 1.151 80 H CA 0.509 56.573 56.048 0.027 0.000 1.374 80 H CB 1.371 31.146 29.762 0.023 0.000 1.473 80 H HN 0.215 nan 8.280 nan 0.000 0.574 81 S N 0.557 116.354 115.700 0.161 0.000 2.672 81 S HA 0.179 4.651 4.470 0.003 0.000 0.276 81 S C 0.275 174.919 174.600 0.073 0.000 1.207 81 S CA -0.902 57.356 58.200 0.096 0.000 1.002 81 S CB 1.448 64.687 63.200 0.065 0.000 0.998 81 S HN 0.297 nan 8.310 nan 0.000 0.542 82 V N 3.027 122.967 119.914 0.044 0.000 2.694 82 V HA -0.021 4.101 4.120 0.003 0.000 0.306 82 V C 1.641 177.727 176.094 -0.013 0.000 1.054 82 V CA 0.721 63.023 62.300 0.004 0.000 1.161 82 V CB 0.838 32.655 31.823 -0.011 0.000 0.916 82 V HN 1.136 nan 8.190 nan 0.000 0.490 83 S N 3.443 119.123 115.700 -0.033 0.000 2.436 83 S HA 0.134 4.606 4.470 0.003 0.000 0.228 83 S C 0.837 175.411 174.600 -0.043 0.000 1.014 83 S CA 0.437 58.616 58.200 -0.036 0.000 0.950 83 S CB 0.033 63.207 63.200 -0.045 0.000 0.784 83 S HN 1.076 nan 8.310 nan 0.000 0.504 84 A N 2.920 125.704 122.820 -0.059 0.000 2.306 84 A HA 0.752 5.074 4.320 0.003 0.000 0.330 84 A C -2.526 175.017 177.584 -0.069 0.000 1.146 84 A CA -2.218 49.779 52.037 -0.067 0.000 0.827 84 A CB 0.497 19.447 19.000 -0.084 0.000 1.178 84 A HN 0.337 nan 8.150 nan 0.000 0.490 85 P HA 0.114 nan 4.420 nan 0.000 0.274 85 P C 0.207 177.447 177.300 -0.100 0.000 1.246 85 P CA -0.090 62.969 63.100 -0.068 0.000 0.795 85 P CB 0.639 32.311 31.700 -0.048 0.000 1.006 86 Q N 0.627 120.333 119.800 -0.157 0.000 2.112 86 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 86 Q C 1.804 177.719 176.000 -0.141 0.000 0.987 86 Q CA 1.738 57.338 55.803 -0.338 0.000 0.858 86 Q CB -0.180 28.255 28.738 -0.505 0.000 0.905 86 Q HN 0.614 nan 8.270 nan 0.000 0.420 87 E N 0.306 120.496 120.200 -0.016 0.000 2.401 87 E HA -0.172 4.181 4.350 0.003 0.000 0.199 87 E C 0.666 177.384 176.600 0.197 0.000 1.023 87 E CA 0.910 57.375 56.400 0.109 0.000 0.859 87 E CB -0.150 29.599 29.700 0.081 0.000 0.780 87 E HN 0.305 nan 8.360 nan 0.000 0.523 88 N N 0.511 119.251 118.700 0.067 0.000 2.353 88 N HA 0.063 4.806 4.740 0.003 0.000 0.185 88 N C -0.056 175.515 175.510 0.103 0.000 1.098 88 N CA 0.103 53.130 53.050 -0.038 0.000 0.872 88 N CB 0.323 38.718 38.487 -0.153 0.000 0.970 88 N HN 0.140 nan 8.380 nan 0.000 0.467 89 R N 0.769 121.354 120.500 0.142 0.000 2.404 89 R HA 0.505 4.847 4.340 0.003 0.000 0.291 89 R C 0.114 176.450 176.300 0.060 0.000 1.025 89 R CA -0.419 55.695 56.100 0.024 0.000 0.991 89 R CB 1.385 31.631 30.300 -0.090 0.000 1.053 89 R HN 0.126 nan 8.270 nan 0.000 0.479 90 I N -1.604 118.861 120.570 -0.176 0.000 2.934 90 I HA 0.505 4.677 4.170 0.003 0.000 0.306 90 I C -1.357 174.453 176.117 -0.513 0.000 1.110 90 I CA -1.323 59.828 61.300 -0.247 0.000 1.019 90 I CB 2.024 39.885 38.000 -0.232 0.000 1.227 90 I HN 0.437 nan 8.210 nan 0.000 0.434 91 Y N 3.128 123.435 120.300 0.011 0.000 2.338 91 Y HA 0.581 5.132 4.550 0.003 0.000 0.328 91 Y C -0.502 175.401 175.900 0.004 0.000 0.965 91 Y CA -0.917 57.194 58.100 0.019 0.000 1.208 91 Y CB 2.130 40.590 38.460 -0.000 0.000 1.132 91 Y HN 0.275 nan 8.280 nan 0.000 0.469 92 V N 5.254 125.249 119.914 0.134 0.000 2.328 92 V HA 0.228 4.350 4.120 0.003 0.000 0.278 92 V C -0.051 176.057 176.094 0.022 0.000 1.021 92 V CA -0.727 61.620 62.300 0.078 0.000 0.838 92 V CB 1.116 33.018 31.823 0.131 0.000 0.999 92 V HN 0.699 nan 8.190 nan 0.000 0.447 93 M N 4.901 124.484 119.600 -0.028 0.000 2.264 93 M HA 0.329 4.811 4.480 0.003 0.000 0.340 93 M C -0.364 175.851 176.300 -0.142 0.000 1.420 93 M CA -0.198 55.047 55.300 -0.092 0.000 1.254 93 M CB 0.037 32.578 32.600 -0.098 0.000 1.575 93 M HN 0.569 nan 8.290 nan 0.000 0.452 94 D N 2.327 122.604 120.400 -0.204 0.000 2.380 94 D HA 0.166 4.808 4.640 0.003 0.000 0.230 94 D C 0.871 177.077 176.300 -0.157 0.000 1.154 94 D CA 0.175 54.058 54.000 -0.194 0.000 0.859 94 D CB 1.025 41.641 40.800 -0.307 0.000 1.045 94 D HN 0.748 nan 8.370 nan 0.000 0.495 95 S N 2.214 117.838 115.700 -0.127 0.000 2.423 95 S HA -0.134 4.338 4.470 0.003 0.000 0.231 95 S C 1.121 175.690 174.600 -0.051 0.000 1.014 95 S CA 0.455 58.594 58.200 -0.102 0.000 0.965 95 S CB -0.457 62.701 63.200 -0.071 0.000 0.785 95 S HN 0.507 nan 8.310 nan 0.000 0.495 96 V N 1.720 121.624 119.914 -0.017 0.000 5.726 96 V HA -0.238 3.885 4.120 0.003 0.000 0.260 96 V C 0.803 176.917 176.094 0.033 0.000 0.657 96 V CA 0.994 63.310 62.300 0.028 0.000 0.584 96 V CB -2.946 28.902 31.823 0.041 0.000 0.241 96 V HN 0.611 nan 8.190 nan 0.000 0.652 97 F N 0.766 120.655 119.950 -0.101 0.000 2.202 97 F HA -0.197 4.324 4.527 -0.011 0.000 0.301 97 F C 2.097 177.821 175.800 -0.128 0.000 1.082 97 F CA 2.431 60.363 58.000 -0.113 0.000 1.313 97 F CB 0.068 39.000 39.000 -0.113 0.000 1.024 97 F HN 0.343 nan 8.300 nan 0.000 0.495 98 M N -1.046 118.501 119.600 -0.089 0.000 2.279 98 M HA -0.145 4.337 4.480 0.003 0.000 0.264 98 M C 0.154 175.992 176.300 -0.769 0.000 1.062 98 M CA 1.516 56.599 55.300 -0.361 0.000 1.099 98 M CB -0.910 31.510 32.600 -0.300 0.000 1.394 98 M HN 0.122 nan 8.290 nan 0.000 0.426 99 H N -0.468 118.567 119.070 -0.058 0.000 2.511 99 H HA 0.186 4.745 4.556 0.005 0.000 0.228 99 H C 0.681 175.982 175.328 -0.045 0.000 1.424 99 H CA -0.434 55.589 56.048 -0.042 0.000 1.321 99 H CB 0.295 30.051 29.762 -0.010 0.000 1.720 99 H HN 0.091 nan 8.280 nan 0.000 0.512 100 L N 2.027 123.215 121.223 -0.058 0.000 2.353 100 L HA -0.097 4.245 4.340 0.003 0.000 0.220 100 L C 2.269 179.147 176.870 0.012 0.000 1.133 100 L CA 1.861 56.631 54.840 -0.116 0.000 0.798 100 L CB -0.382 41.493 42.059 -0.306 0.000 0.922 100 L HN 0.444 nan 8.230 nan 0.000 0.445 101 T N -4.202 110.464 114.554 0.187 0.000 3.113 101 T HA -0.096 4.256 4.350 0.003 0.000 0.263 101 T C 1.232 176.002 174.700 0.117 0.000 1.143 101 T CA 0.807 63.046 62.100 0.231 0.000 1.090 101 T CB -0.287 68.697 68.868 0.194 0.000 0.922 101 T HN 0.496 nan 8.240 nan 0.000 0.521 102 E N 1.908 122.156 120.200 0.080 0.000 3.167 102 E HA 0.226 4.578 4.350 0.003 0.000 0.210 102 E C -0.106 176.506 176.600 0.020 0.000 1.004 102 E CA -0.379 56.055 56.400 0.056 0.000 1.256 102 E CB 0.451 30.189 29.700 0.064 0.000 1.193 102 E HN 0.631 nan 8.360 nan 0.000 0.448 103 S N 1.264 116.949 115.700 -0.025 0.000 2.576 103 S HA 0.239 4.711 4.470 0.003 0.000 0.272 103 S C 0.219 174.771 174.600 -0.080 0.000 1.352 103 S CA -0.436 57.718 58.200 -0.076 0.000 1.021 103 S CB 1.083 64.206 63.200 -0.129 0.000 0.887 103 S HN 0.396 nan 8.310 nan 0.000 0.542 104 R N -0.282 120.138 120.500 -0.134 0.000 2.712 104 R HA 0.504 4.846 4.340 0.003 0.000 0.272 104 R C -2.225 173.945 176.300 -0.216 0.000 1.032 104 R CA -0.913 55.102 56.100 -0.142 0.000 0.874 104 R CB 0.481 30.741 30.300 -0.067 0.000 1.256 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 V N 2.334 122.157 119.914 -0.152 0.000 2.394 105 V HA 0.362 4.484 4.120 0.003 0.000 0.282 105 V C -0.357 175.747 176.094 0.016 0.000 1.031 105 V CA -0.719 61.528 62.300 -0.088 0.000 0.881 105 V CB 1.000 32.803 31.823 -0.034 0.000 0.982 105 V HN 0.567 nan 8.190 nan 0.000 0.451 106 H N 3.083 122.196 119.070 0.072 0.000 2.517 106 H HA 0.505 5.064 4.556 0.005 0.000 0.317 106 H C -0.395 174.874 175.328 -0.097 0.000 1.080 106 H CA -0.681 55.385 56.048 0.030 0.000 1.301 106 H CB 1.805 31.745 29.762 0.297 0.000 1.425 106 H HN 0.400 nan 8.280 nan 0.000 0.471 107 V N 5.502 125.239 119.914 -0.295 0.000 2.383 107 V HA 0.220 4.343 4.120 0.003 0.000 0.275 107 V C -0.442 175.302 176.094 -0.584 0.000 1.036 107 V CA -0.541 61.511 62.300 -0.413 0.000 0.889 107 V CB 0.080 31.682 31.823 -0.369 0.000 0.985 107 V HN 0.603 nan 8.190 nan 0.000 0.459 108 Y N 1.433 121.543 120.300 -0.316 0.000 2.562 108 Y HA 0.440 4.991 4.550 0.003 0.000 0.343 108 Y C 0.157 175.962 175.900 -0.158 0.000 1.025 108 Y CA -0.906 57.077 58.100 -0.194 0.000 1.082 108 Y CB 1.806 40.213 38.460 -0.088 0.000 1.264 108 Y HN 0.555 nan 8.280 nan 0.000 0.478 109 D N 1.498 121.936 120.400 0.064 0.000 2.347 109 D HA 0.007 4.649 4.640 0.003 0.000 0.235 109 D C 0.307 176.623 176.300 0.028 0.000 1.149 109 D CA -0.217 53.776 54.000 -0.012 0.000 0.850 109 D CB 0.646 41.407 40.800 -0.066 0.000 1.061 109 D HN 0.621 nan 8.370 nan 0.000 0.487 110 Y N 1.800 122.115 120.300 0.025 0.000 2.571 110 Y HA -0.049 4.503 4.550 0.004 0.000 0.294 110 Y C 1.930 177.846 175.900 0.026 0.000 1.141 110 Y CA 1.192 59.298 58.100 0.012 0.000 1.308 110 Y CB -0.633 37.836 38.460 0.013 0.000 1.002 110 Y HN 0.288 nan 8.280 nan 0.000 0.551 111 T N -1.658 112.606 114.554 -0.482 0.000 3.043 111 T HA -0.053 4.299 4.350 0.003 0.000 0.263 111 T C 1.013 175.641 174.700 -0.120 0.000 1.094 111 T CA 1.021 62.917 62.100 -0.340 0.000 1.127 111 T CB -0.434 68.190 68.868 -0.408 0.000 0.905 111 T HN 0.606 nan 8.240 nan 0.000 0.490 112 N N -0.347 118.305 118.700 -0.080 0.000 2.036 112 N HA 0.254 4.996 4.740 0.003 0.000 0.228 112 N C 1.293 176.813 175.510 0.016 0.000 1.368 112 N CA 0.314 53.347 53.050 -0.028 0.000 0.846 112 N CB 0.010 38.476 38.487 -0.036 0.000 1.145 112 N HN 0.516 nan 8.380 nan 0.000 0.502 113 G N 0.797 109.626 108.800 0.048 0.000 2.162 113 G HA2 -0.369 3.593 3.960 0.003 0.000 0.260 113 G HA3 -0.369 3.593 3.960 0.003 0.000 0.260 113 G C -0.163 174.886 174.900 0.249 0.000 0.976 113 G CA 0.493 45.659 45.100 0.111 0.000 0.655 113 G HN 0.671 nan 8.290 nan 0.000 0.533 114 K N -0.011 120.490 120.400 0.167 0.000 2.368 114 K HA 0.455 4.777 4.320 0.003 0.000 0.282 114 K C 0.024 176.672 176.600 0.081 0.000 1.035 114 K CA -0.847 55.515 56.287 0.125 0.000 0.973 114 K CB 0.104 32.621 32.500 0.028 0.000 0.957 114 K HN 0.094 nan 8.250 nan 0.000 0.474 115 F N 5.889 125.713 119.950 -0.210 0.000 2.467 115 F HA 0.107 4.635 4.527 0.002 0.000 0.362 115 F C 0.349 175.938 175.800 -0.351 0.000 1.090 115 F CA -0.003 57.627 58.000 -0.616 0.000 1.202 115 F CB 0.465 39.143 39.000 -0.537 0.000 1.113 115 F HN 0.534 nan 8.300 nan 0.000 0.541 116 L N 5.007 125.762 121.223 -0.780 0.000 2.575 116 L HA 0.480 4.822 4.340 0.003 0.000 0.228 116 L C 1.001 177.599 176.870 -0.453 0.000 1.075 116 L CA 0.388 54.962 54.840 -0.443 0.000 0.867 116 L CB -0.159 41.702 42.059 -0.331 0.000 1.097 116 L HN 0.857 nan 8.230 nan 0.000 0.485 117 G N 0.442 108.713 108.800 -0.883 0.000 2.343 117 G HA2 0.382 4.344 3.960 0.003 0.000 0.289 117 G HA3 0.382 4.344 3.960 0.003 0.000 0.289 117 G C -1.559 173.052 174.900 -0.481 0.000 1.295 117 G CA -0.311 44.514 45.100 -0.458 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.829 117.713 119.600 -0.096 0.000 2.682 118 M HA 0.785 5.267 4.480 0.003 0.000 0.272 118 M C -1.765 174.523 176.300 -0.021 0.000 1.232 118 M CA -1.091 54.222 55.300 0.021 0.000 0.849 118 M CB 2.165 34.926 32.600 0.268 0.000 1.695 118 M HN 0.691 nan 8.290 nan 0.000 0.481 119 V N 1.949 121.792 119.914 -0.119 0.000 2.483 119 V HA 0.591 4.713 4.120 0.003 0.000 0.297 119 V C -2.345 173.573 176.094 -0.294 0.000 1.027 119 V CA -1.324 60.730 62.300 -0.410 0.000 0.855 119 V CB 1.928 33.317 31.823 -0.724 0.000 0.995 119 V HN 0.722 nan 8.190 nan 0.000 0.424 120 P HA 0.232 nan 4.420 nan 0.000 0.276 120 P C 0.195 177.464 177.300 -0.051 0.000 1.230 120 P CA 0.034 63.111 63.100 -0.040 0.000 0.776 120 P CB 1.097 32.855 31.700 0.096 0.000 0.888 121 T N -0.869 113.658 114.554 -0.044 0.000 3.337 121 T HA 0.535 4.887 4.350 0.003 0.000 0.299 121 T C 0.721 175.373 174.700 -0.080 0.000 0.998 121 T CA 0.288 62.354 62.100 -0.056 0.000 0.948 121 T CB -0.442 68.367 68.868 -0.099 0.000 1.170 121 T HN 0.601 nan 8.240 nan 0.000 0.508 122 A N 1.903 124.698 122.820 -0.041 0.000 5.584 122 A HA -0.171 4.152 4.320 0.003 0.000 0.303 122 A C -0.024 177.556 177.584 -0.007 0.000 1.923 122 A CA 0.810 52.813 52.037 -0.057 0.000 0.717 122 A CB -1.752 17.050 19.000 -0.330 0.000 1.281 122 A HN 1.138 nan 8.150 nan 0.000 0.379 123 F N 2.405 122.264 119.950 -0.152 0.000 2.444 123 F HA 0.482 5.002 4.527 -0.011 0.000 0.360 123 F C 0.973 176.739 175.800 -0.057 0.000 1.106 123 F CA 0.575 58.528 58.000 -0.078 0.000 1.170 123 F CB -0.225 38.748 39.000 -0.045 0.000 1.113 123 F HN 1.009 nan 8.300 nan 0.000 0.521 124 N N 3.688 122.034 118.700 -0.591 0.000 2.696 124 N HA -0.180 4.562 4.740 0.003 0.000 0.256 124 N C -0.157 175.257 175.510 -0.160 0.000 1.031 124 N CA 0.737 53.495 53.050 -0.487 0.000 0.730 124 N CB -0.946 37.090 38.487 -0.751 0.000 0.894 124 N HN 1.000 nan 8.380 nan 0.000 0.544 125 G N 0.801 109.517 108.800 -0.140 0.000 2.544 125 G HA2 0.276 4.238 3.960 0.003 0.000 0.242 125 G HA3 0.276 4.238 3.960 0.003 0.000 0.242 125 G C -0.423 174.435 174.900 -0.070 0.000 1.247 125 G CA -0.219 44.835 45.100 -0.077 0.000 0.840 125 G HN 0.611 nan 8.290 nan 0.000 0.578 126 H N -0.948 118.001 119.070 -0.202 0.000 2.731 126 H HA 0.648 5.203 4.556 -0.001 0.000 0.368 126 H C -0.960 174.328 175.328 -0.066 0.000 1.168 126 H CA -0.661 55.294 56.048 -0.156 0.000 1.181 126 H CB 2.629 32.227 29.762 -0.273 0.000 1.743 126 H HN 0.426 nan 8.280 nan 0.000 0.547 127 V N 1.804 121.873 119.914 0.259 0.000 3.012 127 V HA 0.317 4.439 4.120 0.003 0.000 0.307 127 V C -1.599 174.687 176.094 0.320 0.000 1.166 127 V CA -0.417 62.058 62.300 0.292 0.000 0.974 127 V CB 2.440 34.297 31.823 0.056 0.000 1.040 127 V HN 0.994 nan 8.190 nan 0.000 0.428 128 Q N 3.642 123.563 119.800 0.201 0.000 2.590 128 Q HA 0.802 5.145 4.340 0.003 0.000 0.295 128 Q C -2.133 173.732 176.000 -0.225 0.000 0.973 128 Q CA -0.936 54.845 55.803 -0.038 0.000 0.768 128 Q CB 2.437 31.106 28.738 -0.113 0.000 1.479 128 Q HN 0.496 nan 8.270 nan 0.000 0.419 129 V N 1.638 121.355 119.914 -0.328 0.000 2.547 129 V HA 0.411 4.533 4.120 0.003 0.000 0.299 129 V C 0.177 175.993 176.094 -0.464 0.000 1.040 129 V CA -0.525 61.473 62.300 -0.502 0.000 0.913 129 V CB 1.538 33.008 31.823 -0.589 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.449 130 S N 3.133 118.439 115.700 -0.657 0.000 2.558 130 S HA 0.035 4.507 4.470 0.003 0.000 0.288 130 S C 0.955 175.428 174.600 -0.211 0.000 1.318 130 S CA -0.245 57.685 58.200 -0.451 0.000 1.056 130 S CB 0.241 63.163 63.200 -0.463 0.000 0.853 130 S HN 0.693 nan 8.310 nan 0.000 0.505 131 N N 2.208 120.855 118.700 -0.088 0.000 2.205 131 N HA -0.127 4.615 4.740 0.003 0.000 0.186 131 N C 1.113 176.601 175.510 -0.037 0.000 1.015 131 N CA 1.573 54.593 53.050 -0.050 0.000 0.862 131 N CB -0.544 37.937 38.487 -0.010 0.000 0.986 131 N HN 0.944 nan 8.380 nan 0.000 0.429 132 D N -0.986 119.393 120.400 -0.034 0.000 2.349 132 D HA 0.072 4.714 4.640 0.003 0.000 0.224 132 D C 1.190 177.496 176.300 0.010 0.000 1.029 132 D CA 0.678 54.674 54.000 -0.006 0.000 0.879 132 D CB -0.532 40.269 40.800 0.001 0.000 0.906 132 D HN 0.209 nan 8.370 nan 0.000 0.528 133 G N 0.637 109.418 108.800 -0.033 0.000 2.168 133 G HA2 -0.404 3.559 3.960 0.003 0.000 0.263 133 G HA3 -0.404 3.559 3.960 0.003 0.000 0.263 133 G C 1.085 176.064 174.900 0.132 0.000 0.977 133 G CA 0.688 45.816 45.100 0.047 0.000 0.659 133 G HN 0.485 nan 8.290 nan 0.000 0.533 134 K N -0.821 119.591 120.400 0.021 0.000 2.211 134 K HA 0.122 4.444 4.320 0.003 0.000 0.201 134 K C 0.847 177.452 176.600 0.009 0.000 1.052 134 K CA 0.687 56.998 56.287 0.040 0.000 0.973 134 K CB 0.112 32.624 32.500 0.020 0.000 0.766 134 K HN 0.178 nan 8.250 nan 0.000 0.466 135 K N 0.785 121.118 120.400 -0.112 0.000 2.435 135 K HA 0.424 4.747 4.320 0.003 0.000 0.251 135 K C -0.608 175.784 176.600 -0.346 0.000 0.954 135 K CA -0.585 55.612 56.287 -0.150 0.000 0.820 135 K CB 2.199 34.630 32.500 -0.116 0.000 1.292 135 K HN -0.083 nan 8.250 nan 0.000 0.436 136 I N 2.274 122.740 120.570 -0.174 0.000 2.354 136 I HA 0.310 4.482 4.170 0.003 0.000 0.292 136 I C -0.550 175.574 176.117 0.011 0.000 0.989 136 I CA -0.830 60.338 61.300 -0.220 0.000 1.188 136 I CB 0.709 38.630 38.000 -0.131 0.000 1.342 136 I HN 0.362 nan 8.210 nan 0.000 0.457 137 Y N 4.055 124.402 120.300 0.078 0.000 2.328 137 Y HA 0.458 5.010 4.550 0.003 0.000 0.337 137 Y C 0.756 176.857 175.900 0.335 0.000 1.008 137 Y CA -0.961 57.272 58.100 0.223 0.000 1.129 137 Y CB 1.850 40.394 38.460 0.139 0.000 1.185 137 Y HN 0.508 nan 8.280 nan 0.000 0.476 138 T N 1.275 116.131 114.554 0.504 0.000 2.942 138 T HA 0.689 5.041 4.350 0.003 0.000 0.289 138 T C -0.759 174.016 174.700 0.126 0.000 1.044 138 T CA -1.027 61.243 62.100 0.283 0.000 1.023 138 T CB 2.203 71.143 68.868 0.120 0.000 1.123 138 T HN 0.706 nan 8.240 nan 0.000 0.512 139 M N 1.974 121.426 119.600 -0.248 0.000 2.327 139 M HA 0.611 5.093 4.480 0.003 0.000 0.298 139 M C -1.183 175.002 176.300 -0.192 0.000 1.065 139 M CA -0.143 54.943 55.300 -0.356 0.000 0.916 139 M CB 2.001 34.014 32.600 -0.978 0.000 1.630 139 M HN 1.033 nan 8.290 nan 0.000 0.442 140 T N 1.504 115.994 114.554 -0.106 0.000 2.711 140 T HA 0.626 4.978 4.350 0.003 0.000 0.302 140 T C -1.574 173.052 174.700 -0.123 0.000 1.373 140 T CA -0.321 61.704 62.100 -0.124 0.000 1.000 140 T CB 2.185 70.934 68.868 -0.198 0.000 1.483 140 T HN 0.699 nan 8.240 nan 0.000 0.499 141 T N 2.118 116.583 114.554 -0.149 0.000 2.848 141 T HA 0.685 5.037 4.350 0.003 0.000 0.285 141 T C -1.583 172.966 174.700 -0.251 0.000 0.995 141 T CA -0.245 61.792 62.100 -0.106 0.000 0.970 141 T CB 0.536 69.441 68.868 0.061 0.000 0.976 141 T HN 0.433 nan 8.240 nan 0.000 0.441 142 Y N 1.492 121.761 120.300 -0.053 0.000 2.528 142 Y HA 0.559 5.113 4.550 0.007 0.000 0.335 142 Y C 0.897 176.662 175.900 -0.224 0.000 1.093 142 Y CA -1.000 57.075 58.100 -0.041 0.000 1.134 142 Y CB 1.489 39.934 38.460 -0.024 0.000 1.253 142 Y HN 0.574 nan 8.280 nan 0.000 0.478 143 H N 0.101 119.253 119.070 0.136 0.000 2.865 143 H HA 0.207 4.763 4.556 -0.000 0.000 0.372 143 H C -0.004 175.358 175.328 0.056 0.000 1.173 143 H CA -0.634 55.449 56.048 0.059 0.000 1.147 143 H CB 2.181 31.938 29.762 -0.008 0.000 1.805 143 H HN 0.797 nan 8.280 nan 0.000 0.553 144 E N 0.692 120.980 120.200 0.147 0.000 2.130 144 E HA -0.141 4.211 4.350 0.003 0.000 0.196 144 E C 0.545 177.185 176.600 0.066 0.000 0.998 144 E CA 1.029 57.473 56.400 0.073 0.000 0.806 144 E CB 0.344 30.072 29.700 0.045 0.000 0.738 144 E HN 0.212 nan 8.360 nan 0.000 0.459 145 R N -0.416 120.128 120.500 0.073 0.000 2.690 145 R HA 0.274 4.616 4.340 0.003 0.000 0.419 145 R C 0.741 177.058 176.300 0.028 0.000 1.090 145 R CA -0.131 55.993 56.100 0.039 0.000 1.064 145 R CB 0.117 30.425 30.300 0.014 0.000 1.391 145 R HN 0.201 nan 8.270 nan 0.000 0.586 146 I N -0.700 119.914 120.570 0.073 0.000 4.701 146 I HA -0.473 3.699 4.170 0.003 0.000 0.046 146 I C 1.377 177.423 176.117 -0.118 0.000 0.626 146 I CA 2.522 63.846 61.300 0.041 0.000 0.723 146 I CB -1.467 36.551 38.000 0.031 0.000 0.675 146 I HN 0.245 nan 8.210 nan 0.000 0.157 147 T N 0.317 114.790 114.554 -0.135 0.000 3.086 147 T HA 0.347 4.699 4.350 0.003 0.000 0.250 147 T C 0.383 174.953 174.700 -0.217 0.000 1.074 147 T CA 0.315 62.287 62.100 -0.213 0.000 0.988 147 T CB -0.065 68.724 68.868 -0.132 0.000 0.988 147 T HN 0.753 nan 8.240 nan 0.000 0.530 148 R N -0.767 119.637 120.500 -0.159 0.000 2.752 148 R HA 0.663 5.005 4.340 0.003 0.000 0.271 148 R C -0.133 176.154 176.300 -0.021 0.000 1.026 148 R CA -0.584 55.452 56.100 -0.107 0.000 0.901 148 R CB 0.501 30.765 30.300 -0.060 0.000 1.243 148 R HN 0.372 nan 8.270 nan 0.000 0.463 149 G N 0.941 109.753 108.800 0.019 0.000 2.710 149 G HA2 -0.184 3.778 3.960 0.003 0.000 0.668 149 G HA3 -0.184 3.778 3.960 0.003 0.000 0.668 149 G C -1.207 173.781 174.900 0.146 0.000 1.320 149 G CA -0.219 44.921 45.100 0.068 0.000 0.860 149 G HN 0.805 nan 8.290 nan 0.000 0.538 150 K N 0.045 120.502 120.400 0.096 0.000 2.448 150 K HA 0.311 4.633 4.320 0.003 0.000 0.278 150 K C 0.908 177.531 176.600 0.038 0.000 1.009 150 K CA -0.184 56.146 56.287 0.072 0.000 0.995 150 K CB 0.364 32.878 32.500 0.024 0.000 0.917 150 K HN 0.675 nan 8.250 nan 0.000 0.481 151 R N 1.909 122.377 120.500 -0.054 0.000 2.390 151 R HA 0.134 4.476 4.340 0.003 0.000 0.291 151 R C -1.132 175.055 176.300 -0.187 0.000 1.070 151 R CA -0.176 55.706 56.100 -0.362 0.000 1.014 151 R CB 0.888 31.003 30.300 -0.308 0.000 1.007 151 R HN 0.523 nan 8.270 nan 0.000 0.466 152 S N 3.423 119.022 115.700 -0.168 0.000 2.707 152 S HA 0.203 4.675 4.470 0.003 0.000 0.312 152 S C -1.520 173.084 174.600 0.008 0.000 1.116 152 S CA -0.918 57.261 58.200 -0.035 0.000 1.078 152 S CB 1.354 64.573 63.200 0.031 0.000 0.997 152 S HN 0.564 nan 8.310 nan 0.000 0.477 153 D N 2.658 123.043 120.400 -0.025 0.000 2.256 153 D HA 0.512 5.154 4.640 0.003 0.000 0.250 153 D C 0.032 176.351 176.300 0.032 0.000 1.093 153 D CA -0.117 53.877 54.000 -0.010 0.000 0.882 153 D CB 1.512 42.284 40.800 -0.046 0.000 1.185 153 D HN 0.383 nan 8.370 nan 0.000 0.437 154 V N -0.728 119.231 119.914 0.074 0.000 3.049 154 V HA 0.646 4.768 4.120 0.003 0.000 0.309 154 V C -0.629 175.537 176.094 0.120 0.000 1.148 154 V CA -0.930 61.446 62.300 0.127 0.000 0.990 154 V CB 1.868 33.829 31.823 0.230 0.000 1.039 154 V HN 0.185 nan 8.190 nan 0.000 0.430 155 V N 2.474 122.483 119.914 0.157 0.000 2.472 155 V HA 0.541 4.663 4.120 0.003 0.000 0.290 155 V C 0.060 176.324 176.094 0.283 0.000 1.037 155 V CA -0.225 62.203 62.300 0.212 0.000 0.908 155 V CB 1.395 33.346 31.823 0.214 0.000 0.985 155 V HN 1.047 nan 8.190 nan 0.000 0.454 156 E N 2.815 123.253 120.200 0.396 0.000 2.212 156 E HA 0.584 4.936 4.350 0.003 0.000 0.268 156 E C -1.445 175.470 176.600 0.526 0.000 0.902 156 E CA -0.734 55.972 56.400 0.510 0.000 0.779 156 E CB 2.614 32.804 29.700 0.817 0.000 1.172 156 E HN 0.410 nan 8.360 nan 0.000 0.409 157 V N 2.733 122.826 119.914 0.298 0.000 2.370 157 V HA 0.319 4.441 4.120 0.003 0.000 0.283 157 V C -1.004 175.152 176.094 0.102 0.000 1.023 157 V CA -0.708 61.771 62.300 0.298 0.000 0.857 157 V CB 0.258 32.170 31.823 0.148 0.000 0.985 157 V HN 0.593 nan 8.190 nan 0.000 0.443 158 W N 1.852 123.197 121.300 0.075 0.000 2.666 158 W HA 0.488 5.150 4.660 0.003 0.000 0.334 158 W C -0.061 176.465 176.519 0.013 0.000 1.051 158 W CA -0.898 56.476 57.345 0.048 0.000 1.224 158 W CB 1.147 30.671 29.460 0.108 0.000 1.405 158 W HN 0.562 nan 8.180 nan 0.000 0.513 159 D N 1.111 121.628 120.400 0.194 0.000 2.390 159 D HA 0.343 4.985 4.640 0.003 0.000 0.249 159 D C 1.045 177.457 176.300 0.187 0.000 1.144 159 D CA 0.419 54.500 54.000 0.135 0.000 0.880 159 D CB 1.582 42.431 40.800 0.083 0.000 1.182 159 D HN 0.419 nan 8.370 nan 0.000 0.451 160 A N 3.683 126.593 122.820 0.149 0.000 1.930 160 A HA -0.138 4.184 4.320 0.003 0.000 0.217 160 A C 1.663 179.356 177.584 0.182 0.000 1.175 160 A CA 1.208 53.362 52.037 0.195 0.000 0.627 160 A CB -0.182 18.977 19.000 0.265 0.000 0.815 160 A HN 0.661 nan 8.150 nan 0.000 0.443 161 D N -0.602 119.874 120.400 0.128 0.000 2.213 161 D HA -0.011 4.631 4.640 0.003 0.000 0.205 161 D C 1.619 177.977 176.300 0.096 0.000 0.961 161 D CA 0.809 54.863 54.000 0.089 0.000 0.853 161 D CB -0.040 40.794 40.800 0.056 0.000 0.967 161 D HN 0.203 nan 8.370 nan 0.000 0.496 162 K N 0.284 120.750 120.400 0.110 0.000 2.356 162 K HA 0.187 4.509 4.320 0.003 0.000 0.195 162 K C 0.693 177.396 176.600 0.171 0.000 1.037 162 K CA -0.158 56.198 56.287 0.115 0.000 1.014 162 K CB 0.664 33.215 32.500 0.084 0.000 0.815 162 K HN 0.150 nan 8.250 nan 0.000 0.507 163 L N 2.492 123.852 121.223 0.229 0.000 3.660 163 L HA -0.214 4.128 4.340 0.003 0.000 0.440 163 L C -0.310 176.881 176.870 0.534 0.000 1.262 163 L CA 0.735 55.787 54.840 0.353 0.000 0.837 163 L CB -2.278 39.917 42.059 0.228 0.000 1.689 163 L HN 0.220 nan 8.230 nan 0.000 0.890 164 T N -3.150 111.654 114.554 0.416 0.000 2.887 164 T HA 0.590 4.942 4.350 0.003 0.000 0.288 164 T C -0.457 174.092 174.700 -0.251 0.000 1.021 164 T CA -0.784 61.417 62.100 0.168 0.000 1.000 164 T CB 2.316 71.216 68.868 0.053 0.000 1.034 164 T HN 0.145 nan 8.240 nan 0.000 0.467 165 F N 1.697 121.027 119.950 -1.033 0.000 2.495 165 F HA 0.343 4.871 4.527 0.003 0.000 0.365 165 F C 1.019 176.471 175.800 -0.579 0.000 1.090 165 F CA -0.215 56.954 58.000 -1.384 0.000 1.235 165 F CB 0.688 38.963 39.000 -1.209 0.000 1.119 165 F HN 0.839 nan 8.300 nan 0.000 0.562 166 E N 3.014 122.395 120.200 -1.365 0.000 2.288 166 E HA 0.133 4.485 4.350 0.003 0.000 0.200 166 E C -0.331 175.602 176.600 -1.112 0.000 0.880 166 E CA -0.136 55.716 56.400 -0.913 0.000 0.971 166 E CB 0.554 29.990 29.700 -0.440 0.000 0.954 166 E HN 0.432 nan 8.360 nan 0.000 0.489 167 K N 1.138 120.829 120.400 -1.181 0.000 2.523 167 K HA 0.213 4.535 4.320 0.003 0.000 0.257 167 K C -1.839 174.654 176.600 -0.180 0.000 0.932 167 K CA -0.324 55.644 56.287 -0.530 0.000 0.812 167 K CB 2.511 34.879 32.500 -0.220 0.000 1.326 167 K HN -0.070 nan 8.250 nan 0.000 0.433 168 E N 4.553 124.860 120.200 0.177 0.000 2.179 168 E HA 0.373 4.726 4.350 0.003 0.000 0.275 168 E C -1.111 175.578 176.600 0.147 0.000 0.945 168 E CA -0.658 55.911 56.400 0.281 0.000 0.792 168 E CB 1.089 30.981 29.700 0.319 0.000 1.125 168 E HN 0.452 nan 8.360 nan 0.000 0.397 169 I N 3.339 123.995 120.570 0.143 0.000 2.382 169 I HA 0.187 4.359 4.170 0.003 0.000 0.286 169 I C -0.263 175.917 176.117 0.105 0.000 1.002 169 I CA -0.704 60.661 61.300 0.108 0.000 1.135 169 I CB 1.935 39.996 38.000 0.101 0.000 1.288 169 I HN 0.413 nan 8.210 nan 0.000 0.448 170 S N 7.046 122.791 115.700 0.074 0.000 2.531 170 S HA 0.475 4.947 4.470 0.003 0.000 0.279 170 S C -0.104 174.484 174.600 -0.021 0.000 1.305 170 S CA -0.364 57.855 58.200 0.031 0.000 1.058 170 S CB 0.435 63.642 63.200 0.012 0.000 0.899 170 S HN 0.326 nan 8.310 nan 0.000 0.493 171 L N 4.265 125.437 121.223 -0.085 0.000 2.319 171 L HA 0.563 4.905 4.340 0.003 0.000 0.267 171 L C -2.082 174.607 176.870 -0.301 0.000 1.011 171 L CA -2.607 52.072 54.840 -0.269 0.000 0.818 171 L CB 1.169 43.138 42.059 -0.151 0.000 1.316 171 L HN 0.374 nan 8.230 nan 0.000 0.432 172 P HA 0.107 nan 4.420 nan 0.000 0.269 172 P C -2.527 174.679 177.300 -0.155 0.000 1.215 172 P CA -1.352 61.586 63.100 -0.270 0.000 0.780 172 P CB -0.135 31.392 31.700 -0.289 0.000 0.898 173 P HA 0.098 nan 4.420 nan 0.000 0.225 173 P C 0.076 177.362 177.300 -0.023 0.000 1.768 173 P CA 0.238 63.304 63.100 -0.056 0.000 0.943 173 P CB -0.610 31.064 31.700 -0.045 0.000 1.936 174 K N 0.007 120.394 120.400 -0.022 0.000 2.684 174 K HA 0.169 4.491 4.320 0.003 0.000 0.189 174 K C 0.232 176.848 176.600 0.026 0.000 1.154 174 K CA -0.738 55.560 56.287 0.018 0.000 1.109 174 K CB 0.079 32.595 32.500 0.027 0.000 0.826 174 K HN -0.044 nan 8.250 nan 0.000 0.501 175 R N 0.594 121.092 120.500 -0.002 0.000 2.679 175 R HA 0.169 4.511 4.340 0.003 0.000 0.268 175 R C 0.059 176.358 176.300 -0.000 0.000 1.044 175 R CA -0.505 55.583 56.100 -0.020 0.000 1.105 175 R CB 0.376 30.637 30.300 -0.065 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.224 123.121 119.914 -0.027 0.000 2.540 176 V HA 0.006 4.128 4.120 0.003 0.000 0.297 176 V C -0.380 175.727 176.094 0.020 0.000 1.024 176 V CA 0.490 62.819 62.300 0.048 0.000 1.105 176 V CB 0.297 32.137 31.823 0.029 0.000 0.938 176 V HN 0.847 nan 8.190 nan 0.000 0.482 177 Q N 5.439 125.326 119.800 0.144 0.000 2.347 177 Q HA 0.726 5.068 4.340 0.003 0.000 0.262 177 Q C 0.101 176.244 176.000 0.240 0.000 0.980 177 Q CA 0.085 55.999 55.803 0.185 0.000 0.867 177 Q CB 1.827 30.725 28.738 0.266 0.000 1.242 177 Q HN 1.082 nan 8.270 nan 0.000 0.453 178 G N 1.307 110.274 108.800 0.278 0.000 2.322 178 G HA2 0.238 4.200 3.960 0.003 0.000 0.295 178 G HA3 0.238 4.200 3.960 0.003 0.000 0.295 178 G C -1.273 173.811 174.900 0.306 0.000 1.369 178 G CA -1.069 44.219 45.100 0.313 0.000 0.821 178 G HN 0.422 nan 8.290 nan 0.000 0.536 179 L N 0.464 121.836 121.223 0.249 0.000 2.482 179 L HA 0.201 4.543 4.340 0.003 0.000 0.273 179 L C 0.544 177.461 176.870 0.078 0.000 1.228 179 L CA -0.570 54.308 54.840 0.063 0.000 0.827 179 L CB 0.336 42.371 42.059 -0.040 0.000 1.099 179 L HN 0.456 nan 8.230 nan 0.000 0.494 180 N N 1.557 120.145 118.700 -0.185 0.000 3.303 180 N HA 0.098 4.840 4.740 0.003 0.000 0.304 180 N C -0.834 174.646 175.510 -0.051 0.000 1.302 180 N CA 0.031 52.956 53.050 -0.209 0.000 1.213 180 N CB -0.105 38.178 38.487 -0.340 0.000 1.481 180 N HN 0.355 nan 8.380 nan 0.000 0.546 181 Y N 0.593 120.995 120.300 0.170 0.000 2.411 181 Y HA -0.036 4.513 4.550 -0.003 0.000 0.333 181 Y C 1.754 177.758 175.900 0.174 0.000 1.186 181 Y CA -0.248 57.971 58.100 0.198 0.000 1.381 181 Y CB 0.748 39.357 38.460 0.249 0.000 1.273 181 Y HN 0.193 nan 8.280 nan 0.000 0.546 182 D N 2.476 123.052 120.400 0.293 0.000 2.133 182 D HA -0.166 4.476 4.640 0.003 0.000 0.195 182 D C 2.116 178.530 176.300 0.190 0.000 0.997 182 D CA 1.729 55.855 54.000 0.209 0.000 0.840 182 D CB -0.431 40.467 40.800 0.163 0.000 0.947 182 D HN 0.894 nan 8.370 nan 0.000 0.452 183 G N -0.110 108.799 108.800 0.182 0.000 2.776 183 G HA2 -0.068 3.894 3.960 0.003 0.000 0.209 183 G HA3 -0.068 3.894 3.960 0.003 0.000 0.209 183 G C 1.420 176.312 174.900 -0.013 0.000 1.145 183 G CA -0.042 45.102 45.100 0.074 0.000 0.791 183 G HN 0.268 nan 8.290 nan 0.000 0.530 184 L N -1.258 120.004 121.223 0.065 0.000 2.509 184 L HA 0.376 4.718 4.340 0.003 0.000 0.222 184 L C 0.107 177.032 176.870 0.092 0.000 1.123 184 L CA 0.074 54.895 54.840 -0.032 0.000 0.856 184 L CB 0.262 42.347 42.059 0.043 0.000 0.985 184 L HN 0.171 nan 8.230 nan 0.000 0.456 185 F N 1.023 120.956 119.950 -0.029 0.000 3.287 185 F HA 0.454 4.984 4.527 0.005 0.000 0.379 185 F C -0.482 175.322 175.800 0.008 0.000 1.268 185 F CA -0.770 57.220 58.000 -0.016 0.000 1.220 185 F CB 0.396 39.429 39.000 0.055 0.000 1.687 185 F HN -0.238 nan 8.300 nan 0.000 0.648 186 R N 2.897 123.255 120.500 -0.237 0.000 3.003 186 R HA 0.609 4.951 4.340 0.003 0.000 0.251 186 R C -1.170 174.970 176.300 -0.266 0.000 1.265 186 R CA -0.847 55.121 56.100 -0.220 0.000 1.026 186 R CB 2.068 32.289 30.300 -0.132 0.000 1.307 186 R HN 0.701 nan 8.270 nan 0.000 0.475 187 Q N -0.740 118.967 119.800 -0.155 0.000 2.462 187 Q HA 0.407 4.749 4.340 0.003 0.000 0.285 187 Q C -0.850 175.137 176.000 -0.022 0.000 1.035 187 Q CA -0.900 54.846 55.803 -0.094 0.000 0.799 187 Q CB 1.720 30.433 28.738 -0.041 0.000 1.452 187 Q HN 0.624 nan 8.270 nan 0.000 0.404 188 T N -0.857 113.725 114.554 0.047 0.000 2.855 188 T HA 0.058 4.410 4.350 0.003 0.000 0.314 188 T C 0.996 175.743 174.700 0.078 0.000 1.077 188 T CA 0.471 62.638 62.100 0.112 0.000 1.095 188 T CB 0.632 69.633 68.868 0.223 0.000 0.987 188 T HN 0.627 nan 8.240 nan 0.000 0.546 189 T N 1.454 116.059 114.554 0.084 0.000 2.759 189 T HA -0.133 4.219 4.350 0.003 0.000 0.269 189 T C 1.579 176.310 174.700 0.053 0.000 1.042 189 T CA 1.717 63.856 62.100 0.064 0.000 1.140 189 T CB -0.567 68.344 68.868 0.072 0.000 0.864 189 T HN 0.942 nan 8.240 nan 0.000 0.455 190 D N 0.566 121.003 120.400 0.062 0.000 2.363 190 D HA 0.132 4.774 4.640 0.003 0.000 0.226 190 D C 1.573 177.878 176.300 0.009 0.000 1.020 190 D CA 0.840 54.863 54.000 0.039 0.000 0.892 190 D CB -0.845 39.984 40.800 0.048 0.000 0.900 190 D HN 0.468 nan 8.370 nan 0.000 0.531 191 G N 0.569 109.378 108.800 0.015 0.000 2.184 191 G HA2 -0.352 3.610 3.960 0.003 0.000 0.264 191 G HA3 -0.352 3.610 3.960 0.003 0.000 0.264 191 G C 1.230 176.088 174.900 -0.070 0.000 0.975 191 G CA 0.534 45.636 45.100 0.002 0.000 0.642 191 G HN 0.343 nan 8.290 nan 0.000 0.536 192 K N -0.739 119.560 120.400 -0.168 0.000 2.243 192 K HA 0.260 4.582 4.320 0.003 0.000 0.201 192 K C 0.481 176.616 176.600 -0.775 0.000 1.051 192 K CA 0.685 56.678 56.287 -0.490 0.000 0.970 192 K CB 0.081 32.189 32.500 -0.654 0.000 0.755 192 K HN 0.464 nan 8.250 nan 0.000 0.465 193 F N 0.189 120.111 119.950 -0.047 0.000 2.540 193 F HA 0.420 4.949 4.527 0.003 0.000 0.317 193 F C 0.284 176.001 175.800 -0.139 0.000 1.104 193 F CA -1.043 56.904 58.000 -0.088 0.000 0.913 193 F CB 1.407 40.371 39.000 -0.060 0.000 1.170 193 F HN -0.311 nan 8.300 nan 0.000 0.450 194 I N 3.371 123.926 120.570 -0.025 0.000 2.428 194 I HA 0.377 4.549 4.170 0.003 0.000 0.289 194 I C -0.767 175.287 176.117 -0.105 0.000 1.019 194 I CA -0.660 60.553 61.300 -0.145 0.000 1.351 194 I CB 1.214 39.074 38.000 -0.235 0.000 1.412 194 I HN 0.224 nan 8.210 nan 0.000 0.513 195 V N 7.338 127.134 119.914 -0.195 0.000 2.409 195 V HA 0.429 4.551 4.120 0.003 0.000 0.290 195 V C -0.387 175.583 176.094 -0.206 0.000 1.017 195 V CA -0.607 61.514 62.300 -0.298 0.000 0.841 195 V CB 1.335 32.787 31.823 -0.619 0.000 1.003 195 V HN 0.523 nan 8.190 nan 0.000 0.426 196 L N 2.303 123.467 121.223 -0.099 0.000 2.354 196 L HA 0.912 5.254 4.340 0.003 0.000 0.264 196 L C -0.579 176.246 176.870 -0.076 0.000 1.008 196 L CA -0.966 53.883 54.840 0.014 0.000 0.819 196 L CB 1.795 43.970 42.059 0.193 0.000 1.339 196 L HN 0.465 nan 8.230 nan 0.000 0.420 197 Q N 1.748 121.464 119.800 -0.139 0.000 2.256 197 Q HA 0.476 4.819 4.340 0.003 0.000 0.254 197 Q C -1.211 174.722 176.000 -0.112 0.000 0.916 197 Q CA 0.161 55.827 55.803 -0.229 0.000 0.932 197 Q CB 0.918 29.318 28.738 -0.562 0.000 1.207 197 Q HN 0.746 nan 8.270 nan 0.000 0.426 198 N N 1.832 120.524 118.700 -0.014 0.000 2.430 198 N HA 0.803 5.545 4.740 0.003 0.000 0.298 198 N C -1.544 174.065 175.510 0.166 0.000 1.130 198 N CA -0.400 52.691 53.050 0.068 0.000 0.894 198 N CB 1.960 40.501 38.487 0.090 0.000 1.209 198 N HN 0.622 nan 8.380 nan 0.000 0.503 199 A N -0.116 122.812 122.820 0.179 0.000 2.456 199 A HA 0.422 4.744 4.320 0.003 0.000 0.288 199 A C 0.198 177.862 177.584 0.132 0.000 1.042 199 A CA -0.564 51.603 52.037 0.216 0.000 0.738 199 A CB 0.552 19.745 19.000 0.322 0.000 1.266 199 A HN 0.618 nan 8.150 nan 0.000 0.407 200 S N 1.768 117.529 115.700 0.101 0.000 2.526 200 S HA 0.205 4.677 4.470 0.003 0.000 0.220 200 S C -0.550 174.083 174.600 0.055 0.000 1.017 200 S CA 0.575 58.817 58.200 0.070 0.000 0.930 200 S CB -0.379 62.856 63.200 0.057 0.000 0.856 200 S HN 0.600 nan 8.310 nan 0.000 0.497 201 P HA 0.498 nan 4.420 nan 0.000 0.267 201 P C 0.287 177.626 177.300 0.065 0.000 1.289 201 P CA -0.021 63.113 63.100 0.057 0.000 0.866 201 P CB 0.051 31.768 31.700 0.027 0.000 1.309 202 A N 1.404 124.260 122.820 0.061 0.000 2.531 202 A HA 0.364 4.686 4.320 0.003 0.000 0.236 202 A C 0.717 178.367 177.584 0.110 0.000 1.062 202 A CA 0.367 52.445 52.037 0.068 0.000 0.760 202 A CB -0.259 18.774 19.000 0.055 0.000 0.995 202 A HN 0.375 nan 8.150 nan 0.000 0.501 203 T N 0.035 114.671 114.554 0.136 0.000 2.875 203 T HA 0.705 5.057 4.350 0.003 0.000 0.284 203 T C -0.048 174.740 174.700 0.146 0.000 0.995 203 T CA 0.125 62.347 62.100 0.203 0.000 1.060 203 T CB 1.061 70.130 68.868 0.335 0.000 0.967 203 T HN 1.782 nan 8.240 nan 0.000 0.476 204 S N 1.855 117.635 115.700 0.133 0.000 2.625 204 S HA 0.689 5.161 4.470 0.003 0.000 0.271 204 S C -1.231 173.415 174.600 0.077 0.000 1.161 204 S CA -1.142 57.118 58.200 0.101 0.000 0.820 204 S CB 0.887 64.146 63.200 0.098 0.000 1.137 204 S HN 0.796 nan 8.310 nan 0.000 0.470 205 I N 1.356 121.965 120.570 0.065 0.000 2.378 205 I HA 0.578 4.750 4.170 0.003 0.000 0.291 205 I C 0.700 176.827 176.117 0.017 0.000 0.992 205 I CA -0.615 60.695 61.300 0.017 0.000 1.154 205 I CB 1.756 39.772 38.000 0.026 0.000 1.315 205 I HN 0.931 nan 8.210 nan 0.000 0.448 206 G N 7.057 115.869 108.800 0.020 0.000 2.367 206 G HA2 0.624 4.586 3.960 0.003 0.000 0.314 206 G HA3 0.624 4.586 3.960 0.003 0.000 0.314 206 G C -0.599 174.201 174.900 -0.166 0.000 1.130 206 G CA -0.349 44.754 45.100 0.006 0.000 0.864 206 G HN 0.343 nan 8.290 nan 0.000 0.486 207 I N 2.116 122.448 120.570 -0.397 0.000 2.406 207 I HA 0.311 4.483 4.170 0.003 0.000 0.290 207 I C -0.377 175.571 176.117 -0.282 0.000 0.999 207 I CA -0.936 60.193 61.300 -0.284 0.000 1.124 207 I CB 1.401 39.231 38.000 -0.283 0.000 1.289 207 I HN 0.041 nan 8.210 nan 0.000 0.441 208 V N 5.129 125.019 119.914 -0.041 0.000 2.448 208 V HA 0.263 4.385 4.120 0.003 0.000 0.295 208 V C -0.063 176.120 176.094 0.149 0.000 1.025 208 V CA -0.673 61.654 62.300 0.045 0.000 0.859 208 V CB 2.134 33.996 31.823 0.066 0.000 0.988 208 V HN 0.636 nan 8.190 nan 0.000 0.431 209 D N 4.155 124.650 120.400 0.158 0.000 2.352 209 D HA 0.170 4.812 4.640 0.003 0.000 0.245 209 D C 0.905 177.166 176.300 -0.065 0.000 1.224 209 D CA 0.020 54.067 54.000 0.078 0.000 0.879 209 D CB 1.902 42.790 40.800 0.146 0.000 1.057 209 D HN 0.250 nan 8.370 nan 0.000 0.491 210 V N 4.664 124.473 119.914 -0.175 0.000 2.307 210 V HA -0.226 3.896 4.120 0.003 0.000 0.245 210 V C 2.509 178.543 176.094 -0.099 0.000 1.045 210 V CA 2.057 64.258 62.300 -0.166 0.000 1.024 210 V CB -0.801 30.890 31.823 -0.220 0.000 0.651 210 V HN 0.691 nan 8.190 nan 0.000 0.449 211 A N -0.095 122.658 122.820 -0.112 0.000 1.883 211 A HA -0.245 4.077 4.320 0.003 0.000 0.217 211 A C 2.290 179.846 177.584 -0.046 0.000 1.186 211 A CA 2.052 54.046 52.037 -0.072 0.000 0.624 211 A CB -0.456 18.491 19.000 -0.087 0.000 0.822 211 A HN 0.539 nan 8.150 nan 0.000 0.444 212 K N -1.782 118.594 120.400 -0.039 0.000 2.217 212 K HA 0.097 4.419 4.320 0.003 0.000 0.202 212 K C 1.082 177.683 176.600 0.003 0.000 1.051 212 K CA 0.597 56.879 56.287 -0.008 0.000 0.952 212 K CB -0.228 32.280 32.500 0.013 0.000 0.736 212 K HN 0.776 nan 8.250 nan 0.000 0.453 213 G N 2.696 111.496 108.800 -0.001 0.000 2.198 213 G HA2 -0.182 3.780 3.960 0.003 0.000 0.257 213 G HA3 -0.182 3.780 3.960 0.003 0.000 0.257 213 G C -0.804 174.125 174.900 0.048 0.000 1.042 213 G CA 0.181 45.290 45.100 0.015 0.000 0.791 213 G HN 0.246 nan 8.290 nan 0.000 0.502 214 D N -1.313 119.125 120.400 0.063 0.000 2.457 214 D HA 0.473 5.115 4.640 0.003 0.000 0.240 214 D C -0.427 175.960 176.300 0.145 0.000 1.041 214 D CA -0.616 53.444 54.000 0.101 0.000 0.861 214 D CB 1.064 41.914 40.800 0.083 0.000 1.394 214 D HN 0.122 nan 8.370 nan 0.000 0.473 215 Y N 1.754 122.079 120.300 0.041 0.000 2.477 215 Y HA 0.211 4.762 4.550 0.002 0.000 0.349 215 Y C 0.757 176.680 175.900 0.039 0.000 0.977 215 Y CA 0.036 58.160 58.100 0.041 0.000 1.214 215 Y CB 0.596 39.075 38.460 0.032 0.000 1.124 215 Y HN 0.146 nan 8.280 nan 0.000 0.521 216 V N 4.442 124.215 119.914 -0.235 0.000 2.725 216 V HA 0.058 4.180 4.120 0.003 0.000 0.247 216 V C 0.305 176.285 176.094 -0.190 0.000 1.058 216 V CA 1.340 63.560 62.300 -0.134 0.000 1.080 216 V CB -0.110 31.651 31.823 -0.103 0.000 0.713 216 V HN 0.799 nan 8.190 nan 0.000 0.465 217 E N -1.164 118.798 120.200 -0.398 0.000 2.389 217 E HA 0.219 4.571 4.350 0.003 0.000 0.281 217 E C -2.113 174.315 176.600 -0.287 0.000 1.111 217 E CA -0.596 55.660 56.400 -0.238 0.000 0.869 217 E CB 1.663 31.278 29.700 -0.143 0.000 1.259 217 E HN 0.114 nan 8.360 nan 0.000 0.434 218 D N 1.508 121.881 120.400 -0.045 0.000 2.414 218 D HA 0.307 4.949 4.640 0.003 0.000 0.232 218 D C -1.076 175.244 176.300 0.034 0.000 1.070 218 D CA -0.317 53.720 54.000 0.061 0.000 0.839 218 D CB 1.724 42.630 40.800 0.176 0.000 1.079 218 D HN 0.139 nan 8.370 nan 0.000 0.521 219 V N 4.473 124.407 119.914 0.033 0.000 2.287 219 V HA 0.085 4.207 4.120 0.003 0.000 0.246 219 V C 1.656 177.783 176.094 0.054 0.000 1.165 219 V CA 0.146 62.471 62.300 0.041 0.000 1.088 219 V CB -0.063 31.807 31.823 0.079 0.000 1.242 219 V HN 0.740 nan 8.190 nan 0.000 0.497 220 T N 0.232 114.813 114.554 0.044 0.000 3.085 220 T HA -0.007 4.345 4.350 0.003 0.000 0.263 220 T C 1.895 176.618 174.700 0.038 0.000 1.127 220 T CA 0.766 62.895 62.100 0.048 0.000 1.103 220 T CB 0.102 68.996 68.868 0.042 0.000 0.921 220 T HN 0.603 nan 8.240 nan 0.000 0.510 221 A N 1.570 124.406 122.820 0.027 0.000 2.076 221 A HA 0.327 4.649 4.320 0.003 0.000 0.220 221 A C 2.438 180.039 177.584 0.028 0.000 1.160 221 A CA 1.329 53.376 52.037 0.016 0.000 0.653 221 A CB -0.959 18.040 19.000 -0.002 0.000 0.801 221 A HN 0.730 nan 8.150 nan 0.000 0.455 222 A N -0.741 122.109 122.820 0.050 0.000 2.337 222 A HA 0.612 4.934 4.320 0.003 0.000 0.227 222 A C 1.146 178.779 177.584 0.082 0.000 1.259 222 A CA 0.489 52.568 52.037 0.070 0.000 0.870 222 A CB -0.935 18.123 19.000 0.097 0.000 0.927 222 A HN 1.034 nan 8.150 nan 0.000 0.497 223 A N -0.678 122.183 122.820 0.068 0.000 2.567 223 A HA 0.403 4.726 4.320 0.003 0.000 0.240 223 A C 1.670 179.291 177.584 0.061 0.000 1.053 223 A CA 0.794 52.872 52.037 0.069 0.000 0.755 223 A CB -0.636 18.393 19.000 0.047 0.000 0.978 223 A HN 2.002 nan 8.150 nan 0.000 0.507 224 G N 0.596 109.439 108.800 0.071 0.000 2.159 224 G HA2 -0.250 3.712 3.960 0.003 0.000 0.256 224 G HA3 -0.250 3.712 3.960 0.003 0.000 0.256 224 G C 0.320 175.265 174.900 0.074 0.000 0.977 224 G CA 0.382 45.512 45.100 0.049 0.000 0.652 224 G HN 1.277 nan 8.290 nan 0.000 0.531 225 c N -0.889 117.790 118.600 0.132 0.000 2.668 225 c HA 0.933 5.505 4.570 0.003 0.000 0.355 225 c C 0.030 174.325 174.090 0.341 0.000 1.277 225 c CA -0.914 55.519 56.329 0.173 0.000 1.787 225 c CB 1.766 44.350 42.510 0.124 0.000 2.233 225 c HN 0.536 nan 8.230 nan 0.000 0.495 226 W N 1.203 122.515 121.300 0.019 0.000 3.615 226 W HA 0.474 5.169 4.660 0.058 0.000 0.319 226 W C -0.561 175.974 176.519 0.028 0.000 1.172 226 W CA 0.234 57.590 57.345 0.017 0.000 1.240 226 W CB 1.660 31.116 29.460 -0.007 0.000 1.313 226 W HN 1.253 nan 8.180 nan 0.000 0.487 227 S N 1.866 117.296 115.700 -0.449 0.000 3.656 227 S HA -0.162 4.310 4.470 0.003 0.000 0.764 227 S C -1.872 172.656 174.600 -0.120 0.000 1.134 227 S CA -0.299 57.681 58.200 -0.367 0.000 1.138 227 S CB -1.091 61.976 63.200 -0.221 0.000 0.596 227 S HN 0.896 nan 8.310 nan 0.000 0.459 228 V N 2.271 122.126 119.914 -0.098 0.000 2.444 228 V HA 0.677 4.799 4.120 0.003 0.000 0.294 228 V C 0.011 176.118 176.094 0.022 0.000 1.022 228 V CA -0.505 61.760 62.300 -0.057 0.000 0.850 228 V CB 1.363 33.052 31.823 -0.223 0.000 0.992 228 V HN 0.787 nan 8.190 nan 0.000 0.426 229 I N 7.166 127.794 120.570 0.096 0.000 2.437 229 I HA 0.389 4.561 4.170 0.003 0.000 0.279 229 I C -2.510 173.649 176.117 0.069 0.000 1.028 229 I CA -1.858 59.501 61.300 0.098 0.000 1.142 229 I CB 1.947 40.040 38.000 0.156 0.000 1.266 229 I HN 0.429 nan 8.210 nan 0.000 0.461 230 P HA 0.085 nan 4.420 nan 0.000 0.269 230 P C -1.000 176.277 177.300 -0.038 0.000 1.209 230 P CA -0.307 62.827 63.100 0.058 0.000 0.776 230 P CB 0.453 32.182 31.700 0.050 0.000 0.876 231 Q N 3.847 123.586 119.800 -0.102 0.000 2.377 231 Q HA 0.167 4.509 4.340 0.003 0.000 0.249 231 Q C -1.675 174.389 176.000 0.106 0.000 1.005 231 Q CA -1.564 54.118 55.803 -0.200 0.000 0.912 231 Q CB 0.725 29.237 28.738 -0.378 0.000 1.223 231 Q HN 0.349 nan 8.270 nan 0.000 0.459 232 P HA -0.121 nan 4.420 nan 0.000 0.234 232 P C 0.398 177.792 177.300 0.157 0.000 1.167 232 P CA 0.889 64.090 63.100 0.169 0.000 0.763 232 P CB 0.232 32.027 31.700 0.157 0.000 0.835 233 N N -0.916 117.916 118.700 0.219 0.000 2.336 233 N HA 0.016 4.758 4.740 0.003 0.000 0.189 233 N C 0.282 175.864 175.510 0.121 0.000 1.113 233 N CA 0.164 53.306 53.050 0.153 0.000 0.858 233 N CB 0.116 38.697 38.487 0.157 0.000 0.970 233 N HN 0.077 nan 8.380 nan 0.000 0.471 234 R N -0.002 120.565 120.500 0.113 0.000 2.771 234 R HA 0.348 4.690 4.340 0.003 0.000 0.274 234 R C -1.914 174.429 176.300 0.072 0.000 0.987 234 R CA -1.610 54.537 56.100 0.078 0.000 0.908 234 R CB 2.248 32.584 30.300 0.061 0.000 1.213 234 R HN -0.095 nan 8.270 nan 0.000 0.468 235 P HA -0.106 nan 4.420 nan 0.000 0.218 235 P C -0.205 177.162 177.300 0.111 0.000 1.152 235 P CA 1.248 64.396 63.100 0.080 0.000 0.826 235 P CB 0.342 32.086 31.700 0.073 0.000 0.790 236 R N -1.499 119.063 120.500 0.103 0.000 2.583 236 R HA 0.542 4.884 4.340 0.003 0.000 0.282 236 R C -0.841 175.502 176.300 0.070 0.000 1.288 236 R CA -0.277 55.907 56.100 0.139 0.000 1.415 236 R CB -0.128 30.277 30.300 0.175 0.000 1.331 236 R HN -0.210 nan 8.270 nan 0.000 0.719 237 S N 1.393 117.126 115.700 0.055 0.000 2.542 237 S HA 0.829 5.301 4.470 0.003 0.000 0.293 237 S C -0.930 173.674 174.600 0.006 0.000 1.089 237 S CA -0.665 57.488 58.200 -0.078 0.000 0.961 237 S CB 1.330 64.467 63.200 -0.104 0.000 1.062 237 S HN 0.420 nan 8.310 nan 0.000 0.483 238 F N -0.747 119.136 119.950 -0.111 0.000 2.686 238 F HA 0.790 5.319 4.527 0.003 0.000 0.311 238 F C -1.241 174.483 175.800 -0.127 0.000 1.128 238 F CA -1.358 56.564 58.000 -0.130 0.000 0.946 238 F CB 1.014 39.963 39.000 -0.086 0.000 1.336 238 F HN 0.380 nan 8.300 nan 0.000 0.457 239 M N 1.200 120.854 119.600 0.090 0.000 2.716 239 M HA 0.679 5.161 4.480 0.003 0.000 0.307 239 M C -0.839 175.559 176.300 0.163 0.000 1.223 239 M CA -0.793 54.529 55.300 0.038 0.000 0.871 239 M CB 2.525 35.111 32.600 -0.024 0.000 1.739 239 M HN 0.838 nan 8.290 nan 0.000 0.475 240 T N 0.923 115.543 114.554 0.109 0.000 2.903 240 T HA 0.699 5.051 4.350 0.003 0.000 0.299 240 T C -1.404 173.340 174.700 0.073 0.000 1.093 240 T CA -0.631 61.535 62.100 0.109 0.000 1.002 240 T CB 1.122 70.066 68.868 0.127 0.000 1.127 240 T HN 0.540 nan 8.240 nan 0.000 0.488 241 I N 3.220 123.836 120.570 0.078 0.000 2.342 241 I HA 0.400 4.572 4.170 0.003 0.000 0.291 241 I C 0.201 176.376 176.117 0.097 0.000 1.010 241 I CA -0.587 60.751 61.300 0.062 0.000 1.308 241 I CB 0.766 38.784 38.000 0.030 0.000 1.400 241 I HN 0.569 nan 8.210 nan 0.000 0.488 242 c N 3.522 122.157 118.600 0.057 0.000 2.486 242 c HA 0.424 4.996 4.570 0.003 0.000 0.348 242 c C 1.820 175.897 174.090 -0.021 0.000 1.203 242 c CA -0.548 55.798 56.329 0.029 0.000 1.911 242 c CB 1.329 43.840 42.510 0.001 0.000 2.340 242 c HN 0.994 nan 8.230 nan 0.000 0.511 243 G N 0.656 109.437 108.800 -0.033 0.000 2.625 243 G HA2 -0.151 3.811 3.960 0.003 0.000 0.214 243 G HA3 -0.151 3.811 3.960 0.003 0.000 0.214 243 G C 0.845 175.655 174.900 -0.150 0.000 1.132 243 G CA 1.126 46.179 45.100 -0.079 0.000 0.782 243 G HN 0.931 nan 8.290 nan 0.000 0.538 244 D N -0.672 119.634 120.400 -0.156 0.000 2.340 244 D HA 0.166 4.808 4.640 0.003 0.000 0.220 244 D C 1.702 177.801 176.300 -0.335 0.000 1.039 244 D CA 0.481 54.364 54.000 -0.196 0.000 0.866 244 D CB -0.562 40.160 40.800 -0.131 0.000 0.913 244 D HN 0.392 nan 8.370 nan 0.000 0.523 245 G N -0.852 107.646 108.800 -0.503 0.000 2.143 245 G HA2 -0.137 3.825 3.960 0.003 0.000 0.249 245 G HA3 -0.137 3.825 3.960 0.003 0.000 0.249 245 G C 0.537 175.106 174.900 -0.551 0.000 0.981 245 G CA 0.157 44.636 45.100 -1.034 0.000 0.665 245 G HN 0.840 nan 8.290 nan 0.000 0.528 246 G N -1.193 107.462 108.800 -0.242 0.000 2.820 246 G HA2 0.770 4.732 3.960 0.003 0.000 0.291 246 G HA3 0.770 4.732 3.960 0.003 0.000 0.291 246 G C -0.482 174.401 174.900 -0.028 0.000 1.323 246 G CA -1.145 43.898 45.100 -0.096 0.000 1.055 246 G HN 0.645 nan 8.290 nan 0.000 0.520 247 L N -0.072 121.149 121.223 -0.004 0.000 2.346 247 L HA 0.513 4.855 4.340 0.003 0.000 0.276 247 L C -0.850 176.020 176.870 -0.001 0.000 1.006 247 L CA -0.865 53.981 54.840 0.011 0.000 0.817 247 L CB 1.995 44.076 42.059 0.035 0.000 1.272 247 L HN 0.334 nan 8.230 nan 0.000 0.421 248 L N 2.141 123.363 121.223 -0.003 0.000 2.282 248 L HA 0.554 4.896 4.340 0.003 0.000 0.288 248 L C -0.264 176.568 176.870 -0.063 0.000 1.033 248 L CA 0.418 55.242 54.840 -0.027 0.000 0.807 248 L CB 1.744 43.794 42.059 -0.014 0.000 1.209 248 L HN 0.491 nan 8.230 nan 0.000 0.423 249 T N 6.328 120.818 114.554 -0.106 0.000 2.794 249 T HA 0.600 4.952 4.350 0.003 0.000 0.280 249 T C -0.405 174.126 174.700 -0.281 0.000 0.987 249 T CA -0.270 61.715 62.100 -0.190 0.000 0.993 249 T CB 0.868 69.652 68.868 -0.140 0.000 0.939 249 T HN 0.318 nan 8.240 nan 0.000 0.449 250 I N 4.079 124.331 120.570 -0.530 0.000 2.406 250 I HA 0.383 4.555 4.170 0.003 0.000 0.290 250 I C -0.270 175.477 176.117 -0.616 0.000 0.999 250 I CA -0.910 60.020 61.300 -0.617 0.000 1.124 250 I CB 1.721 39.168 38.000 -0.922 0.000 1.289 250 I HN 0.547 nan 8.210 nan 0.000 0.441 251 N N 7.427 125.920 118.700 -0.345 0.000 2.417 251 N HA 0.513 5.255 4.740 0.003 0.000 0.274 251 N C -0.638 174.762 175.510 -0.184 0.000 0.987 251 N CA -0.512 52.396 53.050 -0.236 0.000 0.912 251 N CB 2.641 41.042 38.487 -0.143 0.000 1.177 251 N HN 0.420 nan 8.380 nan 0.000 0.490 252 L N 0.726 121.856 121.223 -0.154 0.000 2.379 252 L HA 0.524 4.866 4.340 0.003 0.000 0.269 252 L C 1.512 178.314 176.870 -0.114 0.000 1.084 252 L CA -0.815 53.927 54.840 -0.163 0.000 0.802 252 L CB 0.896 42.803 42.059 -0.253 0.000 1.175 252 L HN 0.445 nan 8.230 nan 0.000 0.448 253 G N 0.253 108.982 108.800 -0.117 0.000 2.588 253 G HA2 0.145 4.107 3.960 0.003 0.000 0.281 253 G HA3 0.145 4.107 3.960 0.003 0.000 0.281 253 G C 0.415 175.307 174.900 -0.013 0.000 1.236 253 G CA -0.367 44.701 45.100 -0.053 0.000 0.969 253 G HN 0.811 nan 8.290 nan 0.000 0.504 254 E N -0.296 119.939 120.200 0.057 0.000 2.338 254 E HA -0.119 4.233 4.350 0.003 0.000 0.197 254 E C 1.350 178.087 176.600 0.229 0.000 1.007 254 E CA 1.070 57.562 56.400 0.154 0.000 0.849 254 E CB 0.203 29.964 29.700 0.102 0.000 0.774 254 E HN 0.617 nan 8.360 nan 0.000 0.506 255 D N -1.184 119.281 120.400 0.109 0.000 2.339 255 D HA 0.023 4.665 4.640 0.003 0.000 0.217 255 D C 1.329 177.638 176.300 0.016 0.000 1.050 255 D CA 0.741 54.809 54.000 0.114 0.000 0.856 255 D CB 0.293 41.117 40.800 0.041 0.000 0.922 255 D HN 0.161 nan 8.370 nan 0.000 0.518 256 G N 0.134 108.731 108.800 -0.338 0.000 2.175 256 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 256 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 256 G C 0.227 174.851 174.900 -0.460 0.000 0.982 256 G CA 0.128 44.666 45.100 -0.938 0.000 0.641 256 G HN 0.441 nan 8.290 nan 0.000 0.527 257 K N 0.312 120.566 120.400 -0.245 0.000 2.126 257 K HA 0.524 4.846 4.320 0.003 0.000 0.257 257 K C 0.693 177.204 176.600 -0.149 0.000 1.007 257 K CA -0.629 55.561 56.287 -0.161 0.000 0.928 257 K CB 1.801 34.244 32.500 -0.094 0.000 1.013 257 K HN 0.022 nan 8.250 nan 0.000 0.473 258 V N 2.628 122.473 119.914 -0.114 0.000 2.493 258 V HA -0.068 4.054 4.120 0.003 0.000 0.292 258 V C 1.067 177.107 176.094 -0.090 0.000 1.016 258 V CA 0.566 62.803 62.300 -0.106 0.000 1.097 258 V CB 0.476 32.248 31.823 -0.085 0.000 0.947 258 V HN 0.990 nan 8.190 nan 0.000 0.479 259 A N 4.478 127.240 122.820 -0.096 0.000 1.956 259 A HA 0.381 4.703 4.320 0.003 0.000 0.212 259 A C 1.006 178.549 177.584 -0.067 0.000 1.188 259 A CA 0.889 52.883 52.037 -0.071 0.000 0.675 259 A CB 0.166 19.127 19.000 -0.064 0.000 0.845 259 A HN 1.020 nan 8.150 nan 0.000 0.455 260 S N -1.445 114.204 115.700 -0.086 0.000 2.615 260 S HA 0.582 5.054 4.470 0.003 0.000 0.269 260 S C -1.144 173.393 174.600 -0.106 0.000 1.161 260 S CA -0.364 57.789 58.200 -0.079 0.000 0.817 260 S CB 1.058 64.220 63.200 -0.063 0.000 1.131 260 S HN 0.860 nan 8.310 nan 0.000 0.467 261 Q N -0.276 119.470 119.800 -0.090 0.000 2.482 261 Q HA 0.800 5.142 4.340 0.003 0.000 0.286 261 Q C -1.568 174.388 176.000 -0.073 0.000 1.007 261 Q CA -0.972 54.769 55.803 -0.103 0.000 0.801 261 Q CB 1.897 30.576 28.738 -0.097 0.000 1.455 261 Q HN 1.232 nan 8.270 nan 0.000 0.398 262 S N -0.154 115.502 115.700 -0.073 0.000 2.550 262 S HA 0.774 5.246 4.470 0.003 0.000 0.270 262 S C -1.092 173.483 174.600 -0.041 0.000 1.145 262 S CA -0.958 57.214 58.200 -0.047 0.000 0.852 262 S CB 2.219 65.398 63.200 -0.035 0.000 1.119 262 S HN 0.567 nan 8.310 nan 0.000 0.465 263 R N 1.145 121.629 120.500 -0.027 0.000 2.562 263 R HA 0.855 5.197 4.340 0.003 0.000 0.298 263 R C 0.534 176.829 176.300 -0.010 0.000 0.961 263 R CA -0.320 55.767 56.100 -0.021 0.000 0.881 263 R CB 1.515 31.800 30.300 -0.024 0.000 1.159 263 R HN 1.101 nan 8.270 nan 0.000 0.450 264 S N 0.770 116.469 115.700 -0.002 0.000 2.634 264 S HA 0.304 4.776 4.470 0.003 0.000 0.261 264 S C 0.483 175.083 174.600 0.001 0.000 1.271 264 S CA -0.683 57.525 58.200 0.013 0.000 0.985 264 S CB 0.625 63.846 63.200 0.036 0.000 0.968 264 S HN 0.653 nan 8.310 nan 0.000 0.568 265 K N -0.030 120.377 120.400 0.011 0.000 2.149 265 K HA 0.262 4.584 4.320 0.003 0.000 0.245 265 K C 0.206 176.798 176.600 -0.014 0.000 1.024 265 K CA -0.691 55.596 56.287 -0.001 0.000 0.899 265 K CB -0.425 32.083 32.500 0.014 0.000 1.038 265 K HN 0.875 nan 8.250 nan 0.000 0.496 266 Q N -0.005 119.770 119.800 -0.041 0.000 2.274 266 Q HA 0.079 4.421 4.340 0.003 0.000 0.280 266 Q C 0.768 176.744 176.000 -0.039 0.000 1.047 266 Q CA 0.126 55.874 55.803 -0.091 0.000 0.907 266 Q CB 0.468 29.133 28.738 -0.122 0.000 1.171 266 Q HN 0.769 nan 8.270 nan 0.000 0.381 267 M N 5.032 124.603 119.600 -0.049 0.000 2.556 267 M HA 0.179 4.661 4.480 0.003 0.000 0.264 267 M C -0.707 175.618 176.300 0.042 0.000 1.163 267 M CA 0.605 55.955 55.300 0.082 0.000 1.186 267 M CB 0.606 33.297 32.600 0.150 0.000 1.321 267 M HN 0.598 nan 8.290 nan 0.000 0.485 268 F N -1.722 118.041 119.950 -0.312 0.000 2.626 268 F HA 0.609 5.135 4.527 -0.002 0.000 0.311 268 F C -0.738 174.911 175.800 -0.253 0.000 1.088 268 F CA -1.318 56.385 58.000 -0.495 0.000 0.949 268 F CB 0.997 39.415 39.000 -0.971 0.000 1.322 268 F HN -0.261 nan 8.300 nan 0.000 0.461 269 S N 1.712 117.335 115.700 -0.128 0.000 2.448 269 S HA 0.292 4.764 4.470 0.003 0.000 0.279 269 S C 0.741 175.277 174.600 -0.106 0.000 1.195 269 S CA -0.530 57.576 58.200 -0.156 0.000 1.051 269 S CB 0.841 64.027 63.200 -0.024 0.000 0.948 269 S HN 0.639 nan 8.310 nan 0.000 0.493 270 V N 5.808 125.549 119.914 -0.287 0.000 2.407 270 V HA -0.154 3.968 4.120 0.003 0.000 0.248 270 V C 2.567 178.609 176.094 -0.086 0.000 1.055 270 V CA 2.344 64.560 62.300 -0.141 0.000 1.049 270 V CB -1.182 30.507 31.823 -0.223 0.000 0.662 270 V HN 0.948 nan 8.190 nan 0.000 0.455 271 A N -0.475 122.292 122.820 -0.088 0.000 1.898 271 A HA -0.133 4.189 4.320 0.003 0.000 0.214 271 A C 1.939 179.513 177.584 -0.016 0.000 1.183 271 A CA 1.644 53.643 52.037 -0.064 0.000 0.622 271 A CB -0.328 18.637 19.000 -0.058 0.000 0.824 271 A HN 0.527 nan 8.150 nan 0.000 0.444 272 D N -1.256 119.154 120.400 0.017 0.000 2.355 272 D HA 0.096 4.738 4.640 0.003 0.000 0.206 272 D C -0.362 176.054 176.300 0.193 0.000 1.010 272 D CA 0.692 54.732 54.000 0.066 0.000 0.875 272 D CB 0.361 41.179 40.800 0.030 0.000 0.966 272 D HN 0.329 nan 8.370 nan 0.000 0.512 273 D N 0.220 120.733 120.400 0.188 0.000 3.118 273 D HA 0.133 4.775 4.640 0.003 0.000 0.286 273 D C -2.706 173.644 176.300 0.084 0.000 1.255 273 D CA -1.593 52.569 54.000 0.271 0.000 0.748 273 D CB 1.145 42.156 40.800 0.352 0.000 1.332 273 D HN -0.117 nan 8.370 nan 0.000 0.575 274 P HA 0.135 nan 4.420 nan 0.000 0.268 274 P C 0.377 177.399 177.300 -0.463 0.000 1.204 274 P CA -0.192 62.691 63.100 -0.361 0.000 0.768 274 P CB 0.675 31.879 31.700 -0.827 0.000 0.842 275 I N -0.607 119.552 120.570 -0.685 0.000 2.577 275 I HA 0.435 4.607 4.170 0.003 0.000 0.300 275 I C 0.096 176.064 176.117 -0.249 0.000 0.990 275 I CA -1.060 59.960 61.300 -0.467 0.000 1.283 275 I CB 0.288 37.828 38.000 -0.766 0.000 1.411 275 I HN 0.003 nan 8.210 nan 0.000 0.515 276 F N 3.696 123.655 119.950 0.017 0.000 2.471 276 F HA 0.213 4.744 4.527 0.007 0.000 0.353 276 F C 1.553 177.411 175.800 0.097 0.000 1.113 276 F CA -0.256 57.799 58.000 0.092 0.000 1.262 276 F CB 0.767 39.838 39.000 0.118 0.000 1.146 276 F HN 0.536 nan 8.300 nan 0.000 0.578 277 I N 0.358 121.080 120.570 0.252 0.000 2.676 277 I HA 0.121 4.293 4.170 0.003 0.000 0.259 277 I C 1.112 177.451 176.117 0.370 0.000 1.194 277 I CA 0.232 61.667 61.300 0.224 0.000 1.473 277 I CB -0.692 37.376 38.000 0.114 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.321 127.364 122.820 0.372 0.000 2.491 278 A HA 0.376 4.698 4.320 0.003 0.000 0.261 278 A C -2.210 175.497 177.584 0.205 0.000 1.101 278 A CA -0.998 51.219 52.037 0.300 0.000 0.772 278 A CB -0.764 18.403 19.000 0.278 0.000 1.043 278 A HN 0.266 nan 8.150 nan 0.000 0.501 279 P HA 0.402 nan 4.420 nan 0.000 0.281 279 P C -0.647 176.572 177.300 -0.134 0.000 1.249 279 P CA -0.346 62.602 63.100 -0.255 0.000 0.810 279 P CB 1.498 33.078 31.700 -0.200 0.000 1.008 280 A N 3.301 126.013 122.820 -0.180 0.000 2.366 280 A HA 0.405 4.728 4.320 0.003 0.000 0.322 280 A C -0.507 177.097 177.584 0.034 0.000 1.397 280 A CA -0.478 51.547 52.037 -0.021 0.000 0.984 280 A CB -0.676 18.334 19.000 0.016 0.000 1.149 280 A HN 0.505 nan 8.150 nan 0.000 0.540 281 L N 2.665 123.916 121.223 0.046 0.000 2.272 281 L HA 0.494 4.836 4.340 0.003 0.000 0.289 281 L C -0.337 176.594 176.870 0.101 0.000 1.032 281 L CA -0.037 54.850 54.840 0.078 0.000 0.810 281 L CB 0.981 43.092 42.059 0.086 0.000 1.205 281 L HN 0.670 nan 8.230 nan 0.000 0.422 282 D N 2.329 122.791 120.400 0.104 0.000 2.529 282 D HA 0.178 4.820 4.640 0.003 0.000 0.273 282 D C 0.701 177.035 176.300 0.057 0.000 1.197 282 D CA -0.365 53.671 54.000 0.060 0.000 1.070 282 D CB 1.554 42.378 40.800 0.039 0.000 1.134 282 D HN 0.557 nan 8.370 nan 0.000 0.590 283 K N -0.597 119.810 120.400 0.011 0.000 2.147 283 K HA -0.139 4.183 4.320 0.003 0.000 0.205 283 K C 0.304 176.894 176.600 -0.016 0.000 1.049 283 K CA 1.683 57.989 56.287 0.033 0.000 0.936 283 K CB 0.185 32.689 32.500 0.007 0.000 0.722 283 K HN 0.393 nan 8.250 nan 0.000 0.446 284 D N -0.869 119.353 120.400 -0.297 0.000 2.539 284 D HA 0.040 4.682 4.640 0.003 0.000 0.232 284 D C -0.537 174.927 176.300 -1.393 0.000 1.256 284 D CA -0.365 53.179 54.000 -0.760 0.000 0.810 284 D CB 0.155 40.748 40.800 -0.344 0.000 1.090 284 D HN 0.260 nan 8.370 nan 0.000 0.519 285 K N -0.983 118.842 120.400 -0.958 0.000 2.555 285 K HA 0.816 5.139 4.320 0.003 0.000 0.279 285 K C -1.761 174.736 176.600 -0.172 0.000 0.986 285 K CA -1.204 54.692 56.287 -0.651 0.000 0.880 285 K CB 2.020 34.284 32.500 -0.392 0.000 1.474 285 K HN -0.037 nan 8.250 nan 0.000 0.433 286 A N 1.583 124.373 122.820 -0.050 0.000 2.393 286 A HA 0.572 4.894 4.320 0.003 0.000 0.306 286 A C -1.361 175.988 177.584 -0.392 0.000 1.050 286 A CA -0.796 51.166 52.037 -0.126 0.000 0.724 286 A CB 0.877 19.896 19.000 0.030 0.000 1.248 286 A HN 0.736 nan 8.150 nan 0.000 0.424 287 H N 0.583 119.494 119.070 -0.265 0.000 2.573 287 H HA 0.672 5.229 4.556 0.003 0.000 0.351 287 H C -1.555 173.474 175.328 -0.498 0.000 1.163 287 H CA -0.136 55.810 56.048 -0.169 0.000 1.205 287 H CB 1.664 31.416 29.762 -0.015 0.000 1.605 287 H HN 0.542 nan 8.280 nan 0.000 0.525 288 F N 0.435 120.509 119.950 0.207 0.000 2.578 288 F HA 0.289 4.819 4.527 0.004 0.000 0.311 288 F C 0.114 175.980 175.800 0.111 0.000 1.094 288 F CA -1.109 56.972 58.000 0.135 0.000 0.923 288 F CB 1.895 40.943 39.000 0.079 0.000 1.230 288 F HN 0.274 nan 8.300 nan 0.000 0.450 289 V N -0.209 119.862 119.914 0.262 0.000 2.732 289 V HA 0.892 5.014 4.120 0.003 0.000 0.310 289 V C -0.155 176.151 176.094 0.354 0.000 1.053 289 V CA -0.636 61.775 62.300 0.185 0.000 0.957 289 V CB 1.384 33.216 31.823 0.015 0.000 1.018 289 V HN 0.857 nan 8.190 nan 0.000 0.452 290 S N 2.272 118.154 115.700 0.303 0.000 2.718 290 S HA 0.481 4.953 4.470 0.003 0.000 0.300 290 S C 0.569 175.369 174.600 0.333 0.000 1.117 290 S CA -0.566 57.808 58.200 0.289 0.000 1.002 290 S CB 0.992 64.364 63.200 0.286 0.000 1.092 290 S HN 0.720 nan 8.310 nan 0.000 0.542 291 Y N -0.337 119.837 120.300 -0.211 0.000 2.298 291 Y HA -0.169 4.379 4.550 -0.003 0.000 0.287 291 Y C 0.999 176.658 175.900 -0.402 0.000 1.164 291 Y CA 1.328 59.174 58.100 -0.424 0.000 1.229 291 Y CB -0.226 37.684 38.460 -0.918 0.000 0.977 291 Y HN 0.722 nan 8.280 nan 0.000 0.538 292 Y N -1.313 119.114 120.300 0.211 0.000 2.507 292 Y HA 0.333 4.886 4.550 0.005 0.000 0.254 292 Y C 1.415 177.367 175.900 0.086 0.000 1.171 292 Y CA 0.038 58.212 58.100 0.122 0.000 1.238 292 Y CB 0.911 39.433 38.460 0.103 0.000 1.148 292 Y HN 0.065 nan 8.280 nan 0.000 0.525 293 G N 0.656 109.554 108.800 0.164 0.000 2.142 293 G HA2 -0.251 3.711 3.960 0.003 0.000 0.225 293 G HA3 -0.251 3.711 3.960 0.003 0.000 0.225 293 G C -0.345 174.562 174.900 0.013 0.000 1.015 293 G CA -0.389 44.751 45.100 0.066 0.000 0.716 293 G HN 0.266 nan 8.290 nan 0.000 0.508 294 N N -0.816 117.903 118.700 0.033 0.000 2.482 294 N HA 0.682 5.424 4.740 0.003 0.000 0.279 294 N C -0.039 175.312 175.510 -0.265 0.000 1.182 294 N CA -0.258 52.716 53.050 -0.127 0.000 0.969 294 N CB 1.953 40.410 38.487 -0.050 0.000 1.201 294 N HN 0.142 nan 8.380 nan 0.000 0.523 295 V N 1.638 121.169 119.914 -0.638 0.000 2.540 295 V HA 0.442 4.564 4.120 0.003 0.000 0.302 295 V C -1.093 174.666 176.094 -0.558 0.000 1.035 295 V CA -0.655 61.250 62.300 -0.659 0.000 0.873 295 V CB 0.834 31.816 31.823 -1.401 0.000 0.992 295 V HN 0.497 nan 8.190 nan 0.000 0.428 296 Y N 1.375 121.695 120.300 0.034 0.000 2.562 296 Y HA 0.732 5.286 4.550 0.006 0.000 0.343 296 Y C 0.431 176.511 175.900 0.300 0.000 1.025 296 Y CA -0.573 57.639 58.100 0.186 0.000 1.082 296 Y CB 2.406 40.978 38.460 0.186 0.000 1.264 296 Y HN 0.570 nan 8.280 nan 0.000 0.478 297 S N 0.808 116.765 115.700 0.429 0.000 2.548 297 S HA 0.874 5.346 4.470 0.003 0.000 0.286 297 S C -1.496 173.270 174.600 0.276 0.000 1.098 297 S CA -0.562 57.801 58.200 0.272 0.000 0.930 297 S CB 0.977 64.279 63.200 0.171 0.000 1.070 297 S HN 0.768 nan 8.310 nan 0.000 0.480 298 A N 3.044 126.016 122.820 0.252 0.000 2.311 298 A HA 0.554 4.876 4.320 0.003 0.000 0.306 298 A C -1.045 176.651 177.584 0.185 0.000 1.189 298 A CA -0.595 51.605 52.037 0.272 0.000 0.791 298 A CB 0.808 20.050 19.000 0.403 0.000 1.172 298 A HN 0.716 nan 8.150 nan 0.000 0.481 299 D N 2.946 123.411 120.400 0.108 0.000 2.329 299 D HA 0.431 5.073 4.640 0.003 0.000 0.232 299 D C -0.542 175.790 176.300 0.054 0.000 1.088 299 D CA -0.243 53.736 54.000 -0.035 0.000 0.835 299 D CB 0.588 41.368 40.800 -0.033 0.000 1.078 299 D HN 0.420 nan 8.370 nan 0.000 0.495 300 F N 1.539 121.505 119.950 0.027 0.000 2.855 300 F HA 0.227 4.756 4.527 0.004 0.000 0.317 300 F C 1.497 177.309 175.800 0.019 0.000 1.169 300 F CA -0.692 57.324 58.000 0.026 0.000 1.299 300 F CB -0.254 38.765 39.000 0.031 0.000 0.962 300 F HN 0.153 nan 8.300 nan 0.000 0.506 301 S N -0.636 115.014 115.700 -0.083 0.000 2.428 301 S HA 0.255 4.727 4.470 0.003 0.000 0.230 301 S C 1.230 175.842 174.600 0.021 0.000 1.014 301 S CA 0.443 58.614 58.200 -0.049 0.000 0.957 301 S CB -0.578 62.572 63.200 -0.083 0.000 0.784 301 S HN 0.512 nan 8.310 nan 0.000 0.499 302 G N 0.625 109.447 108.800 0.037 0.000 2.671 302 G HA2 0.415 4.377 3.960 0.003 0.000 0.275 302 G HA3 0.415 4.377 3.960 0.003 0.000 0.275 302 G C -0.199 174.733 174.900 0.055 0.000 1.368 302 G CA -0.256 44.867 45.100 0.039 0.000 1.044 302 G HN 0.078 nan 8.290 nan 0.000 0.543 303 D N 0.211 120.634 120.400 0.039 0.000 2.117 303 D HA 0.160 4.803 4.640 0.003 0.000 0.197 303 D C 1.449 177.771 176.300 0.038 0.000 0.987 303 D CA 1.843 55.862 54.000 0.033 0.000 0.829 303 D CB 0.096 40.908 40.800 0.020 0.000 0.961 303 D HN 0.628 nan 8.370 nan 0.000 0.460 304 E N -0.329 119.897 120.200 0.044 0.000 2.369 304 E HA 0.548 4.900 4.350 0.003 0.000 0.270 304 E C -0.750 175.894 176.600 0.074 0.000 0.909 304 E CA -0.770 55.658 56.400 0.047 0.000 0.775 304 E CB 1.542 31.260 29.700 0.029 0.000 1.270 304 E HN -0.097 nan 8.360 nan 0.000 0.445 305 V N 2.544 122.508 119.914 0.085 0.000 2.555 305 V HA 0.261 4.383 4.120 0.003 0.000 0.286 305 V C 0.163 176.316 176.094 0.099 0.000 1.044 305 V CA -0.142 62.233 62.300 0.125 0.000 1.026 305 V CB 0.601 32.504 31.823 0.132 0.000 0.981 305 V HN 0.672 nan 8.190 nan 0.000 0.480 306 K N 4.041 124.503 120.400 0.103 0.000 2.235 306 K HA 0.647 4.969 4.320 0.003 0.000 0.266 306 K C -0.636 176.031 176.600 0.112 0.000 0.980 306 K CA -0.551 55.788 56.287 0.087 0.000 0.849 306 K CB 2.047 34.586 32.500 0.065 0.000 1.098 306 K HN 0.621 nan 8.250 nan 0.000 0.445 307 V N -0.486 119.499 119.914 0.117 0.000 2.667 307 V HA 0.680 4.802 4.120 0.003 0.000 0.308 307 V C -0.818 175.377 176.094 0.168 0.000 1.048 307 V CA -0.630 61.765 62.300 0.158 0.000 0.928 307 V CB 1.608 33.524 31.823 0.156 0.000 1.004 307 V HN 0.954 nan 8.190 nan 0.000 0.444 308 D N 0.791 121.325 120.400 0.224 0.000 2.692 308 D HA 0.831 5.473 4.640 0.003 0.000 0.303 308 D C -0.114 176.361 176.300 0.293 0.000 1.278 308 D CA 0.090 54.224 54.000 0.224 0.000 0.852 308 D CB 1.172 42.074 40.800 0.170 0.000 1.375 308 D HN 1.991 nan 8.370 nan 0.000 0.453 309 G N -0.873 108.045 108.800 0.197 0.000 2.515 309 G HA2 0.326 4.288 3.960 0.003 0.000 0.686 309 G HA3 0.326 4.288 3.960 0.003 0.000 0.686 309 G C -3.122 171.763 174.900 -0.025 0.000 1.274 309 G CA -0.602 44.480 45.100 -0.029 0.000 0.874 309 G HN 0.657 nan 8.290 nan 0.000 0.631 310 P HA 0.657 nan 4.420 nan 0.000 0.287 310 P C -0.506 176.753 177.300 -0.069 0.000 1.279 310 P CA -0.670 62.117 63.100 -0.522 0.000 0.867 310 P CB 1.026 32.471 31.700 -0.424 0.000 1.127 311 W N -0.170 121.017 121.300 -0.190 0.000 2.781 311 W HA 0.586 5.250 4.660 0.006 0.000 0.345 311 W C -1.122 175.369 176.519 -0.046 0.000 1.085 311 W CA -1.164 56.135 57.345 -0.077 0.000 1.198 311 W CB 0.936 30.372 29.460 -0.041 0.000 1.423 311 W HN 0.248 nan 8.180 nan 0.000 0.532 312 S N 1.357 117.204 115.700 0.245 0.000 2.525 312 S HA 0.314 4.786 4.470 0.003 0.000 0.278 312 S C 0.932 175.645 174.600 0.188 0.000 1.234 312 S CA -0.637 57.630 58.200 0.112 0.000 1.058 312 S CB 0.838 64.121 63.200 0.138 0.000 0.983 312 S HN 0.526 nan 8.310 nan 0.000 0.495 313 L N 4.122 125.364 121.223 0.032 0.000 2.465 313 L HA 0.141 4.483 4.340 0.003 0.000 0.224 313 L C -0.022 177.030 176.870 0.302 0.000 1.145 313 L CA 0.625 55.562 54.840 0.161 0.000 0.834 313 L CB -0.321 41.795 42.059 0.094 0.000 0.944 313 L HN 0.463 nan 8.230 nan 0.000 0.451 314 L N 0.297 121.664 121.223 0.241 0.000 2.329 314 L HA 0.316 4.658 4.340 0.003 0.000 0.279 314 L C -0.155 176.804 176.870 0.148 0.000 1.014 314 L CA -0.845 54.142 54.840 0.246 0.000 0.814 314 L CB 1.369 43.566 42.059 0.229 0.000 1.257 314 L HN 0.103 nan 8.230 nan 0.000 0.424 315 N N -0.002 118.750 118.700 0.088 0.000 2.476 315 N HA 0.143 4.885 4.740 0.003 0.000 0.287 315 N C 0.225 175.775 175.510 0.067 0.000 1.262 315 N CA -0.573 52.505 53.050 0.046 0.000 0.980 315 N CB 0.499 38.975 38.487 -0.019 0.000 1.163 315 N HN 0.395 nan 8.380 nan 0.000 0.592 316 D N -0.663 119.766 120.400 0.047 0.000 2.117 316 D HA -0.170 4.472 4.640 0.003 0.000 0.197 316 D C 1.289 177.635 176.300 0.076 0.000 0.987 316 D CA 1.208 55.243 54.000 0.059 0.000 0.829 316 D CB -0.163 40.661 40.800 0.039 0.000 0.961 316 D HN 0.780 nan 8.370 nan 0.000 0.460 317 E N 0.379 120.614 120.200 0.058 0.000 2.077 317 E HA -0.177 4.175 4.350 0.003 0.000 0.193 317 E C 1.228 177.919 176.600 0.152 0.000 0.989 317 E CA 1.013 57.459 56.400 0.078 0.000 0.800 317 E CB 0.191 29.910 29.700 0.031 0.000 0.746 317 E HN 0.160 nan 8.360 nan 0.000 0.452 318 D N 0.765 121.250 120.400 0.141 0.000 2.104 318 D HA -0.171 4.472 4.640 0.003 0.000 0.194 318 D C 1.880 178.404 176.300 0.374 0.000 0.994 318 D CA 1.185 55.359 54.000 0.289 0.000 0.830 318 D CB -0.173 40.783 40.800 0.261 0.000 0.959 318 D HN 0.202 nan 8.370 nan 0.000 0.452 319 K N 0.738 121.279 120.400 0.235 0.000 2.057 319 K HA -0.049 4.273 4.320 0.003 0.000 0.207 319 K C 2.163 178.861 176.600 0.164 0.000 1.049 319 K CA 1.140 57.539 56.287 0.188 0.000 0.931 319 K CB -0.124 32.454 32.500 0.130 0.000 0.714 319 K HN 0.033 nan 8.250 nan 0.000 0.440 320 A N 1.587 124.498 122.820 0.152 0.000 2.019 320 A HA -0.159 4.163 4.320 0.003 0.000 0.219 320 A C 1.641 179.306 177.584 0.135 0.000 1.164 320 A CA 1.450 53.560 52.037 0.122 0.000 0.644 320 A CB -0.146 18.916 19.000 0.104 0.000 0.805 320 A HN 0.179 nan 8.150 nan 0.000 0.449 321 K N -0.445 120.082 120.400 0.211 0.000 2.387 321 K HA 0.115 4.437 4.320 0.003 0.000 0.198 321 K C -0.202 176.435 176.600 0.063 0.000 1.022 321 K CA 0.001 56.393 56.287 0.174 0.000 1.128 321 K CB 0.222 32.915 32.500 0.321 0.000 0.853 321 K HN 0.410 nan 8.250 nan 0.000 0.523 322 N N 0.420 119.195 118.700 0.125 0.000 2.740 322 N HA -0.173 4.569 4.740 0.003 0.000 0.248 322 N C -1.337 174.164 175.510 -0.016 0.000 1.062 322 N CA 0.737 53.822 53.050 0.058 0.000 0.704 322 N CB -1.166 37.324 38.487 0.006 0.000 0.968 322 N HN 0.246 nan 8.380 nan 0.000 0.547 323 W N 0.619 121.926 121.300 0.011 0.000 2.251 323 W HA 0.339 5.001 4.660 0.003 0.000 0.327 323 W C 1.132 177.526 176.519 -0.207 0.000 1.361 323 W CA -0.106 57.180 57.345 -0.099 0.000 1.234 323 W CB 0.604 30.082 29.460 0.030 0.000 1.212 323 W HN 0.053 nan 8.180 nan 0.000 0.557 324 V N 1.745 121.529 119.914 -0.216 0.000 3.188 324 V HA 0.677 4.799 4.120 0.003 0.000 0.305 324 V C -2.833 173.030 176.094 -0.384 0.000 1.232 324 V CA -3.460 58.695 62.300 -0.242 0.000 1.043 324 V CB 1.795 33.507 31.823 -0.186 0.000 1.068 324 V HN 0.222 nan 8.190 nan 0.000 0.439 325 P HA 0.634 nan 4.420 nan 0.000 0.274 325 P C -0.150 177.110 177.300 -0.066 0.000 1.237 325 P CA 0.299 63.264 63.100 -0.226 0.000 0.793 325 P CB 1.072 32.583 31.700 -0.315 0.000 0.977 326 G N -0.794 107.995 108.800 -0.018 0.000 2.732 326 G HA2 0.649 4.611 3.960 0.003 0.000 0.296 326 G HA3 0.649 4.611 3.960 0.003 0.000 0.296 326 G C -0.903 174.002 174.900 0.009 0.000 1.448 326 G CA -0.193 44.966 45.100 0.098 0.000 0.911 326 G HN 0.796 nan 8.290 nan 0.000 0.528 327 G N -0.689 108.088 108.800 -0.038 0.000 2.320 327 G HA2 0.356 4.318 3.960 0.003 0.000 0.274 327 G HA3 0.356 4.318 3.960 0.003 0.000 0.274 327 G C -0.580 174.252 174.900 -0.113 0.000 1.324 327 G CA 0.114 45.218 45.100 0.006 0.000 0.957 327 G HN 0.743 nan 8.290 nan 0.000 0.481 328 Y N -0.012 120.380 120.300 0.152 0.000 3.052 328 Y HA 0.390 4.937 4.550 -0.005 0.000 0.176 328 Y C 1.595 177.626 175.900 0.218 0.000 0.916 328 Y CA 0.213 58.393 58.100 0.133 0.000 1.720 328 Y CB 0.253 38.606 38.460 -0.177 0.000 1.299 328 Y HN 0.313 nan 8.280 nan 0.000 0.428 329 N N 3.012 121.886 118.700 0.290 0.000 3.050 329 N HA 0.109 4.852 4.740 0.003 0.000 0.289 329 N C 0.538 176.162 175.510 0.190 0.000 1.209 329 N CA 0.233 53.429 53.050 0.243 0.000 1.154 329 N CB 0.120 38.709 38.487 0.170 0.000 1.444 329 N HN 0.489 nan 8.380 nan 0.000 0.529 330 L N -0.908 120.389 121.223 0.122 0.000 2.607 330 L HA 0.297 4.639 4.340 0.003 0.000 0.228 330 L C 0.254 176.940 176.870 -0.308 0.000 1.123 330 L CA -0.057 54.785 54.840 0.004 0.000 0.890 330 L CB 0.231 42.262 42.059 -0.048 0.000 1.103 330 L HN -0.075 nan 8.230 nan 0.000 0.468 331 V N -2.655 117.152 119.914 -0.177 0.000 3.102 331 V HA 1.048 5.170 4.120 0.003 0.000 0.312 331 V C -0.128 175.917 176.094 -0.082 0.000 1.135 331 V CA 0.051 62.251 62.300 -0.167 0.000 1.022 331 V CB 1.227 32.989 31.823 -0.103 0.000 1.056 331 V HN 0.119 nan 8.190 nan 0.000 0.436 332 G N 0.707 109.495 108.800 -0.020 0.000 2.698 332 G HA2 0.669 4.631 3.960 0.003 0.000 0.293 332 G HA3 0.669 4.631 3.960 0.003 0.000 0.293 332 G C -2.343 172.643 174.900 0.144 0.000 1.437 332 G CA -0.761 44.364 45.100 0.042 0.000 0.852 332 G HN 1.180 nan 8.290 nan 0.000 0.499 333 L N 0.826 122.129 121.223 0.133 0.000 2.385 333 L HA 0.549 4.891 4.340 0.003 0.000 0.273 333 L C -0.462 176.522 176.870 0.190 0.000 0.990 333 L CA -0.857 54.085 54.840 0.169 0.000 0.821 333 L CB 1.900 44.024 42.059 0.107 0.000 1.279 333 L HN 0.714 nan 8.230 nan 0.000 0.412 334 H N 5.042 124.219 119.070 0.177 0.000 2.761 334 H HA 0.296 4.854 4.556 0.003 0.000 0.284 334 H C 0.438 175.810 175.328 0.073 0.000 1.105 334 H CA -0.092 56.027 56.048 0.118 0.000 1.352 334 H CB 0.949 30.834 29.762 0.206 0.000 1.423 334 H HN 0.742 nan 8.280 nan 0.000 0.464 335 R N 2.991 123.351 120.500 -0.233 0.000 2.092 335 R HA -0.080 4.262 4.340 0.003 0.000 0.231 335 R C 2.183 178.391 176.300 -0.153 0.000 1.119 335 R CA 1.242 57.262 56.100 -0.132 0.000 0.970 335 R CB 0.056 30.294 30.300 -0.102 0.000 0.864 335 R HN 0.587 nan 8.270 nan 0.000 0.440 336 A N 0.979 123.609 122.820 -0.315 0.000 1.972 336 A HA -0.157 4.165 4.320 0.003 0.000 0.219 336 A C 2.139 179.721 177.584 -0.004 0.000 1.169 336 A CA 1.929 53.877 52.037 -0.147 0.000 0.635 336 A CB -0.265 18.645 19.000 -0.150 0.000 0.810 336 A HN 0.430 nan 8.150 nan 0.000 0.446 337 S N -2.891 112.879 115.700 0.117 0.000 2.502 337 S HA 0.399 4.871 4.470 0.003 0.000 0.215 337 S C 1.455 176.111 174.600 0.094 0.000 1.009 337 S CA 1.113 59.416 58.200 0.172 0.000 0.908 337 S CB -0.034 63.348 63.200 0.303 0.000 0.801 337 S HN 1.889 nan 8.310 nan 0.000 0.505 338 G N 1.792 110.641 108.800 0.081 0.000 2.155 338 G HA2 -0.277 3.685 3.960 0.003 0.000 0.257 338 G HA3 -0.277 3.685 3.960 0.003 0.000 0.257 338 G C 0.043 174.949 174.900 0.009 0.000 0.983 338 G CA 0.025 45.145 45.100 0.033 0.000 0.676 338 G HN 0.581 nan 8.290 nan 0.000 0.528 339 R N -0.323 120.218 120.500 0.067 0.000 2.389 339 R HA 0.520 4.862 4.340 0.003 0.000 0.295 339 R C 0.507 176.762 176.300 -0.075 0.000 1.075 339 R CA -0.065 55.998 56.100 -0.061 0.000 1.005 339 R CB 0.772 31.010 30.300 -0.103 0.000 0.987 339 R HN 0.426 nan 8.270 nan 0.000 0.452 340 M N 3.359 122.830 119.600 -0.215 0.000 2.336 340 M HA 0.326 4.808 4.480 0.003 0.000 0.342 340 M C -1.587 174.506 176.300 -0.344 0.000 1.128 340 M CA -0.641 54.571 55.300 -0.146 0.000 1.016 340 M CB 1.067 33.596 32.600 -0.117 0.000 1.665 340 M HN 0.435 nan 8.290 nan 0.000 0.445 341 Y N 3.435 123.680 120.300 -0.093 0.000 2.352 341 Y HA 0.675 5.227 4.550 0.003 0.000 0.339 341 Y C -0.622 175.135 175.900 -0.238 0.000 0.992 341 Y CA -0.742 57.270 58.100 -0.146 0.000 1.100 341 Y CB 1.769 40.121 38.460 -0.179 0.000 1.192 341 Y HN 0.397 nan 8.280 nan 0.000 0.458 342 V N 3.874 123.700 119.914 -0.147 0.000 2.777 342 V HA 0.331 4.453 4.120 0.003 0.000 0.306 342 V C -0.776 175.181 176.094 -0.227 0.000 1.112 342 V CA -1.540 60.609 62.300 -0.252 0.000 0.917 342 V CB 1.559 33.271 31.823 -0.185 0.000 1.018 342 V HN 0.579 nan 8.190 nan 0.000 0.426 343 F N 5.037 124.919 119.950 -0.113 0.000 2.495 343 F HA 0.558 5.086 4.527 0.001 0.000 0.365 343 F C 0.547 176.236 175.800 -0.184 0.000 1.090 343 F CA -0.010 57.927 58.000 -0.104 0.000 1.235 343 F CB 0.819 39.784 39.000 -0.058 0.000 1.119 343 F HN 0.251 nan 8.300 nan 0.000 0.562 344 M N 4.182 123.801 119.600 0.032 0.000 2.572 344 M HA 0.383 4.865 4.480 0.003 0.000 0.299 344 M C -0.609 175.806 176.300 0.192 0.000 1.205 344 M CA -0.645 54.585 55.300 -0.117 0.000 0.876 344 M CB 2.494 34.654 32.600 -0.733 0.000 1.728 344 M HN 0.641 nan 8.290 nan 0.000 0.458 345 H N -0.399 118.692 119.070 0.035 0.000 2.961 345 H HA 0.685 5.243 4.556 0.003 0.000 0.371 345 H C -3.292 171.659 175.328 -0.627 0.000 1.190 345 H CA -1.793 54.134 56.048 -0.202 0.000 1.138 345 H CB 1.859 31.583 29.762 -0.064 0.000 1.816 345 H HN 0.281 nan 8.280 nan 0.000 0.551 346 P HA 0.075 nan 4.420 nan 0.000 0.282 346 P C -0.469 176.595 177.300 -0.394 0.000 1.287 346 P CA -0.122 62.287 63.100 -1.151 0.000 0.792 346 P CB 0.802 31.777 31.700 -1.207 0.000 1.163 347 D N -2.405 117.826 120.400 -0.281 0.000 2.708 347 D HA -0.133 4.510 4.640 0.003 0.000 0.236 347 D C 0.732 177.008 176.300 -0.039 0.000 1.146 347 D CA 1.272 55.215 54.000 -0.096 0.000 0.662 347 D CB -1.890 38.883 40.800 -0.045 0.000 1.059 347 D HN 0.633 nan 8.370 nan 0.000 0.428 348 G N 0.414 109.162 108.800 -0.086 0.000 2.491 348 G HA2 0.390 4.352 3.960 0.003 0.000 0.242 348 G HA3 0.390 4.352 3.960 0.003 0.000 0.242 348 G C 0.459 175.353 174.900 -0.010 0.000 1.266 348 G CA 0.203 45.267 45.100 -0.060 0.000 0.844 348 G HN 0.430 nan 8.290 nan 0.000 0.571 349 K N -0.077 120.314 120.400 -0.016 0.000 2.680 349 K HA 0.421 4.743 4.320 0.003 0.000 0.295 349 K C -1.065 175.549 176.600 0.023 0.000 1.052 349 K CA -1.050 55.255 56.287 0.029 0.000 0.863 349 K CB 0.796 33.306 32.500 0.016 0.000 1.549 349 K HN 0.336 nan 8.250 nan 0.000 0.391 350 E N 0.243 120.485 120.200 0.070 0.000 2.585 350 E HA 0.219 4.571 4.350 0.003 0.000 0.252 350 E C 0.787 177.408 176.600 0.035 0.000 0.981 350 E CA 2.302 58.754 56.400 0.086 0.000 0.943 350 E CB -0.224 29.530 29.700 0.091 0.000 0.923 350 E HN 0.857 nan 8.360 nan 0.000 0.486 351 G N 2.996 111.838 108.800 0.070 0.000 2.179 351 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 351 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 351 G C 0.747 175.458 174.900 -0.314 0.000 0.990 351 G CA 0.550 45.634 45.100 -0.027 0.000 0.646 351 G HN 0.893 nan 8.290 nan 0.000 0.517 352 T N -1.572 112.708 114.554 -0.457 0.000 3.134 352 T HA 0.227 4.579 4.350 0.003 0.000 0.260 352 T C 1.775 176.097 174.700 -0.629 0.000 1.027 352 T CA 0.899 62.316 62.100 -1.138 0.000 0.913 352 T CB -0.495 67.651 68.868 -1.205 0.000 1.046 352 T HN 0.727 nan 8.240 nan 0.000 0.553 353 H N 1.185 120.024 119.070 -0.385 0.000 2.546 353 H HA 0.226 4.780 4.556 -0.003 0.000 0.277 353 H C 0.883 176.153 175.328 -0.097 0.000 1.004 353 H CA 0.424 56.302 56.048 -0.283 0.000 1.231 353 H CB -0.118 29.078 29.762 -0.943 0.000 1.382 353 H HN 0.406 nan 8.280 nan 0.000 0.580 354 K N 0.375 120.547 120.400 -0.380 0.000 2.455 354 K HA 0.156 4.478 4.320 0.003 0.000 0.206 354 K C -0.645 175.938 176.600 -0.029 0.000 1.027 354 K CA -0.538 55.572 56.287 -0.295 0.000 1.113 354 K CB 0.473 32.696 32.500 -0.462 0.000 0.850 354 K HN -0.064 nan 8.250 nan 0.000 0.503 355 F N 2.420 122.160 119.950 -0.350 0.000 2.506 355 F HA 0.145 4.672 4.527 0.000 0.000 0.351 355 F C -1.745 173.875 175.800 -0.300 0.000 1.136 355 F CA -2.907 54.846 58.000 -0.412 0.000 1.298 355 F CB -0.096 38.411 39.000 -0.822 0.000 1.145 355 F HN -0.074 nan 8.300 nan 0.000 0.593 356 P HA 0.094 nan 4.420 nan 0.000 0.268 356 P C -1.092 176.144 177.300 -0.107 0.000 1.208 356 P CA -0.228 62.780 63.100 -0.153 0.000 0.777 356 P CB 0.398 31.989 31.700 -0.181 0.000 0.875 357 A N 2.484 125.199 122.820 -0.174 0.000 2.451 357 A HA 0.395 4.717 4.320 0.003 0.000 0.266 357 A C 1.487 179.100 177.584 0.049 0.000 1.119 357 A CA 0.371 52.384 52.037 -0.041 0.000 0.786 357 A CB -0.428 18.463 19.000 -0.183 0.000 1.061 357 A HN 0.588 nan 8.150 nan 0.000 0.503 358 A N 2.773 125.690 122.820 0.161 0.000 1.929 358 A HA 0.149 4.471 4.320 0.003 0.000 0.216 358 A C 0.841 178.608 177.584 0.305 0.000 1.176 358 A CA 1.253 53.414 52.037 0.207 0.000 0.628 358 A CB -0.040 19.086 19.000 0.210 0.000 0.816 358 A HN 0.830 nan 8.150 nan 0.000 0.444 359 E N -1.737 118.692 120.200 0.382 0.000 2.429 359 E HA 0.588 4.940 4.350 0.003 0.000 0.276 359 E C -1.597 175.203 176.600 0.333 0.000 0.953 359 E CA -0.723 55.902 56.400 0.376 0.000 0.787 359 E CB 1.924 31.929 29.700 0.507 0.000 1.307 359 E HN 0.251 nan 8.360 nan 0.000 0.458 360 I N 1.485 122.251 120.570 0.328 0.000 2.354 360 I HA 0.324 4.496 4.170 0.003 0.000 0.292 360 I C -0.852 175.487 176.117 0.370 0.000 0.989 360 I CA -0.684 60.788 61.300 0.286 0.000 1.188 360 I CB 0.631 38.741 38.000 0.183 0.000 1.342 360 I HN 0.239 nan 8.210 nan 0.000 0.457 361 W N 5.499 126.778 121.300 -0.036 0.000 2.496 361 W HA 0.548 5.212 4.660 0.007 0.000 0.327 361 W C -0.575 175.833 176.519 -0.186 0.000 1.086 361 W CA -1.030 56.246 57.345 -0.115 0.000 1.222 361 W CB 1.166 30.547 29.460 -0.130 0.000 1.304 361 W HN -0.003 nan 8.180 nan 0.000 0.547 362 V N 5.697 125.589 119.914 -0.037 0.000 2.378 362 V HA 0.404 4.526 4.120 0.003 0.000 0.288 362 V C 0.006 175.975 176.094 -0.208 0.000 1.016 362 V CA -0.898 61.217 62.300 -0.309 0.000 0.840 362 V CB 0.909 32.508 31.823 -0.373 0.000 0.994 362 V HN 0.337 nan 8.190 nan 0.000 0.431 363 M N 3.283 122.766 119.600 -0.195 0.000 2.436 363 M HA 0.472 4.954 4.480 0.003 0.000 0.331 363 M C -0.453 175.791 176.300 -0.094 0.000 1.135 363 M CA -0.735 54.531 55.300 -0.056 0.000 0.987 363 M CB 1.565 34.228 32.600 0.107 0.000 1.687 363 M HN 0.563 nan 8.290 nan 0.000 0.445 364 D N 2.105 122.460 120.400 -0.074 0.000 2.347 364 D HA 0.148 4.790 4.640 0.003 0.000 0.235 364 D C 0.898 177.138 176.300 -0.100 0.000 1.149 364 D CA 0.085 54.031 54.000 -0.090 0.000 0.850 364 D CB 1.221 41.962 40.800 -0.099 0.000 1.061 364 D HN 0.755 nan 8.370 nan 0.000 0.487 365 T N 1.237 115.739 114.554 -0.087 0.000 3.035 365 T HA -0.046 4.306 4.350 0.003 0.000 0.268 365 T C 1.478 176.079 174.700 -0.165 0.000 1.109 365 T CA 0.760 62.804 62.100 -0.093 0.000 1.119 365 T CB 0.235 68.995 68.868 -0.181 0.000 0.900 365 T HN 0.307 nan 8.240 nan 0.000 0.503 366 K N 1.236 121.551 120.400 -0.142 0.000 2.067 366 K HA 0.018 4.340 4.320 0.003 0.000 0.203 366 K C 2.747 179.222 176.600 -0.208 0.000 1.048 366 K CA 1.571 57.774 56.287 -0.140 0.000 0.954 366 K CB -0.222 32.227 32.500 -0.085 0.000 0.737 366 K HN 0.534 nan 8.250 nan 0.000 0.444 367 T N -1.235 113.196 114.554 -0.205 0.000 3.067 367 T HA 0.078 4.430 4.350 0.003 0.000 0.257 367 T C 0.422 174.929 174.700 -0.321 0.000 1.105 367 T CA 0.064 62.036 62.100 -0.215 0.000 1.104 367 T CB -0.152 68.628 68.868 -0.148 0.000 0.925 367 T HN 0.136 nan 8.240 nan 0.000 0.498 368 K N 0.728 120.843 120.400 -0.475 0.000 3.129 368 K HA -0.128 4.194 4.320 0.003 0.000 0.273 368 K C -0.673 175.763 176.600 -0.273 0.000 1.123 368 K CA 0.460 56.275 56.287 -0.787 0.000 0.800 368 K CB -1.238 30.555 32.500 -1.178 0.000 1.238 368 K HN 0.482 nan 8.250 nan 0.000 0.492 369 Q N 0.641 120.354 119.800 -0.146 0.000 2.345 369 Q HA 0.314 4.656 4.340 0.003 0.000 0.268 369 Q C -0.290 175.679 176.000 -0.052 0.000 1.054 369 Q CA -0.758 55.000 55.803 -0.074 0.000 0.835 369 Q CB 1.939 30.616 28.738 -0.101 0.000 1.339 369 Q HN 0.206 nan 8.270 nan 0.000 0.447 370 R N 1.116 121.572 120.500 -0.074 0.000 2.401 370 R HA 0.144 4.487 4.340 0.003 0.000 0.299 370 R C 0.851 177.051 176.300 -0.167 0.000 1.064 370 R CA 0.136 56.150 56.100 -0.142 0.000 1.000 370 R CB 0.358 30.482 30.300 -0.294 0.000 0.973 370 R HN 0.545 nan 8.270 nan 0.000 0.438 371 V N 0.944 120.764 119.914 -0.157 0.000 3.661 371 V HA 0.519 4.641 4.120 0.003 0.000 0.271 371 V C 0.230 176.238 176.094 -0.144 0.000 1.315 371 V CA 0.615 62.831 62.300 -0.140 0.000 1.072 371 V CB 0.200 31.953 31.823 -0.118 0.000 0.830 371 V HN 0.692 nan 8.190 nan 0.000 0.443 372 A N 1.256 123.975 122.820 -0.169 0.000 2.605 372 A HA 0.877 5.199 4.320 0.003 0.000 0.294 372 A C -0.774 176.703 177.584 -0.179 0.000 1.062 372 A CA -0.818 51.132 52.037 -0.146 0.000 0.682 372 A CB 1.495 20.445 19.000 -0.084 0.000 1.278 372 A HN 0.660 nan 8.150 nan 0.000 0.410 373 R N 0.829 121.234 120.500 -0.159 0.000 2.564 373 R HA 0.796 5.138 4.340 0.003 0.000 0.284 373 R C -1.222 175.081 176.300 0.004 0.000 1.031 373 R CA -0.519 55.513 56.100 -0.113 0.000 0.904 373 R CB 1.162 31.230 30.300 -0.385 0.000 1.199 373 R HN 1.216 nan 8.270 nan 0.000 0.443 374 I N -1.774 118.858 120.570 0.103 0.000 3.074 374 I HA 0.641 4.813 4.170 0.003 0.000 0.310 374 I C -2.831 173.390 176.117 0.173 0.000 1.153 374 I CA -3.360 58.011 61.300 0.118 0.000 0.993 374 I CB 2.642 40.708 38.000 0.110 0.000 1.237 374 I HN 0.339 nan 8.210 nan 0.000 0.443 375 P HA 0.139 nan 4.420 nan 0.000 0.266 375 P C 0.578 177.995 177.300 0.196 0.000 1.195 375 P CA 0.099 63.309 63.100 0.183 0.000 0.768 375 P CB 0.843 32.633 31.700 0.151 0.000 0.838 376 G N 2.650 111.560 108.800 0.184 0.000 2.683 376 G HA2 -0.106 3.856 3.960 0.003 0.000 0.213 376 G HA3 -0.106 3.856 3.960 0.003 0.000 0.213 376 G C 0.386 175.335 174.900 0.082 0.000 1.142 376 G CA -0.231 44.961 45.100 0.153 0.000 0.793 376 G HN 0.531 nan 8.290 nan 0.000 0.534 377 R N 0.078 120.626 120.500 0.080 0.000 3.627 377 R HA -0.159 4.183 4.340 0.003 0.000 0.281 377 R C -0.163 176.118 176.300 -0.031 0.000 1.140 377 R CA 0.544 56.669 56.100 0.042 0.000 0.761 377 R CB -1.994 28.355 30.300 0.083 0.000 1.181 377 R HN 0.345 nan 8.270 nan 0.000 0.472 378 D N -2.728 117.634 120.400 -0.063 0.000 2.811 378 D HA -0.207 4.435 4.640 0.003 0.000 0.231 378 D C 0.317 176.490 176.300 -0.211 0.000 1.157 378 D CA 1.706 55.631 54.000 -0.125 0.000 0.716 378 D CB -1.072 39.666 40.800 -0.103 0.000 1.077 378 D HN 0.688 nan 8.370 nan 0.000 0.428 379 A N -0.387 122.238 122.820 -0.324 0.000 2.407 379 A HA 0.528 4.850 4.320 0.003 0.000 0.248 379 A C 1.360 178.462 177.584 -0.804 0.000 1.082 379 A CA -0.104 51.621 52.037 -0.519 0.000 0.785 379 A CB 0.537 19.194 19.000 -0.572 0.000 1.020 379 A HN 0.256 nan 8.150 nan 0.000 0.489 380 L N 0.438 121.367 121.223 -0.491 0.000 2.653 380 L HA 0.202 4.544 4.340 0.003 0.000 0.230 380 L C 0.514 177.472 176.870 0.147 0.000 1.055 380 L CA 0.424 55.154 54.840 -0.184 0.000 0.880 380 L CB 0.426 42.500 42.059 0.025 0.000 1.195 380 L HN 0.614 nan 8.230 nan 0.000 0.492 381 S N 0.237 116.064 115.700 0.213 0.000 2.569 381 S HA 0.799 5.271 4.470 0.003 0.000 0.280 381 S C -0.655 174.197 174.600 0.421 0.000 1.111 381 S CA -0.637 57.782 58.200 0.365 0.000 0.887 381 S CB 2.508 65.790 63.200 0.136 0.000 1.095 381 S HN 0.167 nan 8.310 nan 0.000 0.476 382 M N 0.000 119.768 119.600 0.280 0.000 2.716 382 M HA 0.861 5.343 4.480 0.003 0.000 0.278 382 M C -0.976 175.372 176.300 0.080 0.000 1.281 382 M CA -0.566 54.829 55.300 0.158 0.000 0.814 382 M CB 2.045 34.652 32.600 0.013 0.000 1.719 382 M HN 0.512 nan 8.290 nan 0.000 0.457 383 T N 0.513 115.108 114.554 0.069 0.000 2.885 383 T HA 0.691 5.043 4.350 0.003 0.000 0.322 383 T C -1.985 172.804 174.700 0.149 0.000 1.387 383 T CA -0.641 61.520 62.100 0.101 0.000 1.041 383 T CB 1.667 70.609 68.868 0.123 0.000 1.287 383 T HN 0.615 nan 8.240 nan 0.000 0.491 384 I N 3.000 123.650 120.570 0.133 0.000 2.509 384 I HA 0.444 4.616 4.170 0.003 0.000 0.293 384 I C -0.283 175.838 176.117 0.006 0.000 1.020 384 I CA -0.718 60.615 61.300 0.056 0.000 1.088 384 I CB 1.911 39.901 38.000 -0.016 0.000 1.267 384 I HN 0.712 nan 8.210 nan 0.000 0.430 385 D N 5.379 125.637 120.400 -0.237 0.000 2.349 385 D HA 0.183 4.825 4.640 0.003 0.000 0.232 385 D C 0.504 176.656 176.300 -0.246 0.000 1.071 385 D CA -0.343 53.361 54.000 -0.493 0.000 0.832 385 D CB 1.768 41.773 40.800 -1.326 0.000 1.086 385 D HN 0.362 nan 8.370 nan 0.000 0.504 386 Q N 2.459 122.164 119.800 -0.158 0.000 2.172 386 Q HA -0.108 4.234 4.340 0.003 0.000 0.200 386 Q C 1.392 177.332 176.000 -0.099 0.000 0.964 386 Q CA 1.127 56.859 55.803 -0.118 0.000 0.855 386 Q CB 0.135 28.802 28.738 -0.118 0.000 0.918 386 Q HN 0.542 nan 8.270 nan 0.000 0.444 387 Q N -0.025 119.703 119.800 -0.119 0.000 2.245 387 Q HA 0.007 4.349 4.340 0.003 0.000 0.201 387 Q C 1.129 177.090 176.000 -0.065 0.000 0.955 387 Q CA 0.927 56.683 55.803 -0.079 0.000 0.870 387 Q CB 0.323 29.020 28.738 -0.068 0.000 0.945 387 Q HN 0.050 nan 8.270 nan 0.000 0.461 388 R N 0.051 120.481 120.500 -0.116 0.000 2.476 388 R HA 0.230 4.573 4.340 0.003 0.000 0.276 388 R C -0.729 175.539 176.300 -0.053 0.000 0.941 388 R CA -0.083 55.972 56.100 -0.075 0.000 1.088 388 R CB 0.394 30.636 30.300 -0.096 0.000 1.216 388 R HN 0.110 nan 8.270 nan 0.000 0.533 389 N N 1.022 119.703 118.700 -0.031 0.000 2.708 389 N HA -0.204 4.538 4.740 0.003 0.000 0.255 389 N C -1.082 174.400 175.510 -0.046 0.000 1.046 389 N CA 0.930 54.001 53.050 0.035 0.000 0.715 389 N CB -1.165 37.367 38.487 0.076 0.000 0.895 389 N HN 0.235 nan 8.380 nan 0.000 0.545 390 L N -0.184 120.974 121.223 -0.109 0.000 2.354 390 L HA 0.671 5.013 4.340 0.003 0.000 0.264 390 L C 0.239 177.092 176.870 -0.029 0.000 1.008 390 L CA -0.666 54.134 54.840 -0.067 0.000 0.819 390 L CB 2.259 44.256 42.059 -0.102 0.000 1.339 390 L HN 0.147 nan 8.230 nan 0.000 0.420 391 M N 3.001 122.629 119.600 0.046 0.000 2.326 391 M HA 0.558 5.040 4.480 0.003 0.000 0.306 391 M C -1.896 174.521 176.300 0.195 0.000 1.054 391 M CA -0.475 54.851 55.300 0.043 0.000 0.922 391 M CB 1.810 34.291 32.600 -0.198 0.000 1.632 391 M HN 0.464 nan 8.290 nan 0.000 0.436 392 L N 3.743 125.063 121.223 0.162 0.000 2.322 392 L HA 0.713 5.056 4.340 0.003 0.000 0.279 392 L C 0.180 177.145 176.870 0.158 0.000 1.036 392 L CA -0.678 54.222 54.840 0.101 0.000 0.807 392 L CB 1.866 43.852 42.059 -0.123 0.000 1.226 392 L HN 0.793 nan 8.230 nan 0.000 0.433 393 T N 0.470 115.158 114.554 0.224 0.000 2.916 393 T HA 0.776 5.129 4.350 0.003 0.000 0.292 393 T C -1.020 173.753 174.700 0.123 0.000 1.064 393 T CA -0.795 61.462 62.100 0.261 0.000 1.011 393 T CB 2.208 71.321 68.868 0.408 0.000 1.152 393 T HN 0.376 nan 8.240 nan 0.000 0.510 394 L N 2.000 123.270 121.223 0.078 0.000 2.505 394 L HA 0.578 4.920 4.340 0.003 0.000 0.266 394 L C -0.628 176.204 176.870 -0.064 0.000 0.954 394 L CA -0.348 54.487 54.840 -0.008 0.000 0.852 394 L CB 2.092 44.144 42.059 -0.013 0.000 1.282 394 L HN 0.886 nan 8.230 nan 0.000 0.403 395 D N 1.970 122.321 120.400 -0.082 0.000 2.363 395 D HA 0.414 5.056 4.640 0.003 0.000 0.214 395 D C 1.093 177.328 176.300 -0.108 0.000 1.093 395 D CA 0.564 54.497 54.000 -0.111 0.000 0.837 395 D CB 0.801 41.542 40.800 -0.098 0.000 0.948 395 D HN 0.934 nan 8.370 nan 0.000 0.507 396 G N -0.847 107.891 108.800 -0.104 0.000 2.391 396 G HA2 -0.158 3.804 3.960 0.003 0.000 0.204 396 G HA3 -0.158 3.804 3.960 0.003 0.000 0.204 396 G C 1.073 175.926 174.900 -0.079 0.000 1.012 396 G CA 0.045 45.078 45.100 -0.113 0.000 0.651 396 G HN 0.753 nan 8.290 nan 0.000 0.494 397 G N -0.114 108.647 108.800 -0.065 0.000 2.599 397 G HA2 0.406 4.368 3.960 0.003 0.000 0.196 397 G HA3 0.406 4.368 3.960 0.003 0.000 0.196 397 G C 0.098 174.965 174.900 -0.054 0.000 1.148 397 G CA 0.711 45.785 45.100 -0.043 0.000 0.809 397 G HN 0.582 nan 8.290 nan 0.000 0.764 398 N N -0.346 118.314 118.700 -0.068 0.000 2.314 398 N HA 0.591 5.334 4.740 0.003 0.000 0.304 398 N C -1.336 174.122 175.510 -0.088 0.000 1.073 398 N CA -0.531 52.469 53.050 -0.084 0.000 0.822 398 N CB 3.276 41.723 38.487 -0.067 0.000 1.280 398 N HN -0.106 nan 8.380 nan 0.000 0.489 399 V N 1.998 121.840 119.914 -0.119 0.000 2.417 399 V HA 0.350 4.472 4.120 0.003 0.000 0.291 399 V C -0.531 175.513 176.094 -0.083 0.000 1.024 399 V CA -0.858 61.380 62.300 -0.102 0.000 0.861 399 V CB 1.055 32.784 31.823 -0.158 0.000 0.985 399 V HN 0.684 nan 8.190 nan 0.000 0.436 400 N N 3.405 122.085 118.700 -0.034 0.000 2.421 400 N HA 0.497 5.239 4.740 0.003 0.000 0.285 400 N C -0.868 174.594 175.510 -0.081 0.000 1.027 400 N CA -0.339 52.661 53.050 -0.084 0.000 0.918 400 N CB 2.502 40.975 38.487 -0.023 0.000 1.152 400 N HN 0.364 nan 8.380 nan 0.000 0.485 401 V N 3.181 122.984 119.914 -0.184 0.000 2.370 401 V HA 0.362 4.484 4.120 0.003 0.000 0.283 401 V C -0.876 175.100 176.094 -0.198 0.000 1.023 401 V CA -0.602 61.653 62.300 -0.076 0.000 0.857 401 V CB 0.004 31.841 31.823 0.023 0.000 0.985 401 V HN 0.502 nan 8.190 nan 0.000 0.443 402 Y N 1.739 122.060 120.300 0.036 0.000 2.429 402 Y HA 0.497 5.048 4.550 0.003 0.000 0.342 402 Y C 0.132 176.037 175.900 0.008 0.000 1.004 402 Y CA -1.019 57.095 58.100 0.024 0.000 1.075 402 Y CB 1.616 40.083 38.460 0.012 0.000 1.214 402 Y HN 0.647 nan 8.280 nan 0.000 0.455 403 D N 3.540 124.040 120.400 0.167 0.000 2.295 403 D HA 0.202 4.844 4.640 0.003 0.000 0.248 403 D C 0.068 176.408 176.300 0.067 0.000 1.154 403 D CA -0.258 53.795 54.000 0.089 0.000 0.857 403 D CB 0.588 41.432 40.800 0.072 0.000 1.117 403 D HN 0.580 nan 8.370 nan 0.000 0.468 404 I N 1.025 121.586 120.570 -0.016 0.000 3.762 404 I HA 0.200 4.372 4.170 0.003 0.000 0.333 404 I C 1.037 177.055 176.117 -0.166 0.000 1.566 404 I CA -0.478 60.774 61.300 -0.080 0.000 1.129 404 I CB 0.215 38.087 38.000 -0.215 0.000 1.218 404 I HN 0.200 nan 8.210 nan 0.000 0.456 405 S N -0.151 115.497 115.700 -0.087 0.000 2.474 405 S HA 0.037 4.509 4.470 0.003 0.000 0.235 405 S C 0.786 175.350 174.600 -0.060 0.000 0.997 405 S CA 0.447 58.602 58.200 -0.074 0.000 0.949 405 S CB -0.350 62.845 63.200 -0.008 0.000 0.766 405 S HN 0.728 nan 8.310 nan 0.000 0.517 406 Q N 0.244 120.020 119.800 -0.039 0.000 2.416 406 Q HA 0.398 4.740 4.340 0.003 0.000 0.279 406 Q C -2.260 173.728 176.000 -0.019 0.000 1.101 406 Q CA -2.638 53.151 55.803 -0.023 0.000 0.830 406 Q CB 1.314 30.050 28.738 -0.003 0.000 1.402 406 Q HN -0.031 nan 8.270 nan 0.000 0.445 407 P HA -0.220 nan 4.420 nan 0.000 0.216 407 P C -0.330 176.963 177.300 -0.011 0.000 1.153 407 P CA 1.370 64.451 63.100 -0.032 0.000 0.858 407 P CB 0.253 31.924 31.700 -0.047 0.000 0.789 408 E N 0.186 120.387 120.200 0.002 0.000 2.194 408 E HA 0.177 4.529 4.350 0.003 0.000 0.284 408 E C -2.282 174.355 176.600 0.062 0.000 1.035 408 E CA -2.709 53.705 56.400 0.023 0.000 0.836 408 E CB 0.418 30.128 29.700 0.016 0.000 1.070 408 E HN 0.040 nan 8.360 nan 0.000 0.401 409 P HA 0.080 nan 4.420 nan 0.000 0.271 409 P C -1.256 176.163 177.300 0.199 0.000 1.218 409 P CA -0.166 63.014 63.100 0.133 0.000 0.780 409 P CB 0.573 32.303 31.700 0.050 0.000 0.901 410 K N 2.265 122.803 120.400 0.229 0.000 2.323 410 K HA 0.370 4.692 4.320 0.003 0.000 0.259 410 K C -0.612 176.102 176.600 0.189 0.000 0.947 410 K CA -1.029 55.371 56.287 0.189 0.000 0.819 410 K CB 1.439 33.999 32.500 0.100 0.000 1.109 410 K HN 0.350 nan 8.250 nan 0.000 0.429 411 L N 4.566 125.843 121.223 0.090 0.000 2.361 411 L HA 0.127 4.470 4.340 0.003 0.000 0.278 411 L C 0.678 177.462 176.870 -0.144 0.000 1.113 411 L CA 0.425 55.114 54.840 -0.251 0.000 0.849 411 L CB 0.117 42.029 42.059 -0.245 0.000 1.155 411 L HN 0.685 nan 8.230 nan 0.000 0.452 412 L N 4.866 125.991 121.223 -0.163 0.000 2.221 412 L HA 0.264 4.606 4.340 0.003 0.000 0.202 412 L C 0.802 177.631 176.870 -0.070 0.000 1.074 412 L CA 0.263 55.064 54.840 -0.065 0.000 0.795 412 L CB -0.279 41.777 42.059 -0.005 0.000 0.960 412 L HN 0.790 nan 8.230 nan 0.000 0.458 413 R N -1.655 118.778 120.500 -0.111 0.000 2.774 413 R HA 0.403 4.745 4.340 0.003 0.000 0.279 413 R C -1.545 174.686 176.300 -0.115 0.000 1.022 413 R CA -0.724 55.325 56.100 -0.085 0.000 0.855 413 R CB 1.095 31.372 30.300 -0.039 0.000 1.279 413 R HN -0.316 nan 8.270 nan 0.000 0.485 414 T N 1.814 116.315 114.554 -0.088 0.000 2.824 414 T HA 0.494 4.846 4.350 0.003 0.000 0.282 414 T C -0.166 174.485 174.700 -0.082 0.000 0.993 414 T CA -0.654 61.392 62.100 -0.090 0.000 0.967 414 T CB 0.994 69.816 68.868 -0.077 0.000 0.960 414 T HN 0.373 nan 8.240 nan 0.000 0.441 415 I N 3.556 124.060 120.570 -0.111 0.000 2.291 415 I HA 0.240 4.413 4.170 0.003 0.000 0.290 415 I C 0.426 176.452 176.117 -0.153 0.000 1.050 415 I CA -0.733 60.477 61.300 -0.151 0.000 1.245 415 I CB 0.671 38.508 38.000 -0.271 0.000 1.405 415 I HN 0.421 nan 8.210 nan 0.000 0.478 416 E N 4.808 124.950 120.200 -0.098 0.000 2.301 416 E HA 0.267 4.620 4.350 0.003 0.000 0.275 416 E C 0.918 177.481 176.600 -0.063 0.000 1.030 416 E CA -0.090 56.267 56.400 -0.072 0.000 0.852 416 E CB 1.474 31.148 29.700 -0.044 0.000 1.060 416 E HN 0.876 nan 8.360 nan 0.000 0.401 417 G N 2.195 110.966 108.800 -0.048 0.000 2.198 417 G HA2 -0.325 3.637 3.960 0.003 0.000 0.257 417 G HA3 -0.325 3.637 3.960 0.003 0.000 0.257 417 G C 0.899 175.816 174.900 0.028 0.000 1.042 417 G CA 0.449 45.544 45.100 -0.009 0.000 0.791 417 G HN 0.606 nan 8.290 nan 0.000 0.502 418 A N -1.343 121.448 122.820 -0.049 0.000 2.066 418 A HA 0.689 5.011 4.320 0.003 0.000 0.218 418 A C 1.510 179.268 177.584 0.289 0.000 1.157 418 A CA 2.107 54.121 52.037 -0.038 0.000 0.670 418 A CB 0.036 18.815 19.000 -0.368 0.000 0.804 418 A HN 2.375 nan 8.150 nan 0.000 0.453 419 A N -1.788 121.137 122.820 0.174 0.000 2.610 419 A HA 0.608 4.930 4.320 0.003 0.000 0.291 419 A C 0.093 177.735 177.584 0.097 0.000 1.086 419 A CA -0.114 52.044 52.037 0.200 0.000 0.677 419 A CB 0.263 19.317 19.000 0.091 0.000 1.278 419 A HN 0.086 nan 8.150 nan 0.000 0.414 420 E N -0.205 120.047 120.200 0.088 0.000 2.140 420 E HA 0.312 4.664 4.350 0.003 0.000 0.191 420 E C 0.522 177.125 176.600 0.004 0.000 0.973 420 E CA 1.012 57.439 56.400 0.045 0.000 0.829 420 E CB 0.356 30.096 29.700 0.065 0.000 0.781 420 E HN 0.848 nan 8.360 nan 0.000 0.466 421 A N 1.255 124.066 122.820 -0.015 0.000 3.158 421 A HA 0.301 4.623 4.320 0.003 0.000 0.302 421 A C -0.796 176.728 177.584 -0.101 0.000 1.162 421 A CA -0.424 51.577 52.037 -0.059 0.000 0.824 421 A CB 1.038 20.025 19.000 -0.022 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 1.061 116.693 115.700 -0.114 0.000 2.482 422 S HA 0.712 5.184 4.470 0.003 0.000 0.303 422 S C 0.179 174.671 174.600 -0.179 0.000 1.091 422 S CA -0.491 57.629 58.200 -0.135 0.000 1.057 422 S CB 0.740 63.888 63.200 -0.087 0.000 1.031 422 S HN 0.574 nan 8.310 nan 0.000 0.485 423 L N 3.739 124.826 121.223 -0.227 0.000 3.014 423 L HA 0.464 4.806 4.340 0.003 0.000 0.263 423 L C 0.295 177.068 176.870 -0.162 0.000 1.207 423 L CA 0.004 54.686 54.840 -0.264 0.000 1.017 423 L CB 0.347 42.107 42.059 -0.498 0.000 1.360 423 L HN 0.619 nan 8.230 nan 0.000 0.560 424 Q N 0.977 120.709 119.800 -0.114 0.000 2.281 424 Q HA 0.453 4.795 4.340 0.003 0.000 0.263 424 Q C -2.033 173.949 176.000 -0.031 0.000 0.989 424 Q CA -0.153 55.617 55.803 -0.056 0.000 0.852 424 Q CB 3.596 32.298 28.738 -0.059 0.000 1.337 424 Q HN -0.061 nan 8.270 nan 0.000 0.418 425 V N 3.579 123.486 119.914 -0.013 0.000 2.823 425 V HA 0.648 4.770 4.120 0.003 0.000 0.312 425 V C -1.628 174.458 176.094 -0.014 0.000 1.072 425 V CA -0.134 62.151 62.300 -0.025 0.000 0.937 425 V CB 2.370 34.146 31.823 -0.078 0.000 1.013 425 V HN 0.922 nan 8.190 nan 0.000 0.430 426 Q N 3.898 123.701 119.800 0.004 0.000 2.379 426 Q HA 0.498 4.840 4.340 0.003 0.000 0.278 426 Q C -1.707 174.336 176.000 0.070 0.000 1.068 426 Q CA -0.482 55.360 55.803 0.065 0.000 0.816 426 Q CB 2.984 31.793 28.738 0.118 0.000 1.387 426 Q HN 0.698 nan 8.270 nan 0.000 0.413 427 F N 0.799 120.819 119.950 0.117 0.000 2.382 427 F HA 0.117 4.647 4.527 0.004 0.000 0.331 427 F C 0.994 176.942 175.800 0.246 0.000 1.121 427 F CA -0.201 57.885 58.000 0.144 0.000 1.183 427 F CB 0.598 39.630 39.000 0.053 0.000 1.207 427 F HN 0.447 nan 8.300 nan 0.000 0.555 428 H N 4.262 123.614 119.070 0.469 0.000 2.886 428 H HA 0.102 4.661 4.556 0.004 0.000 0.329 428 H C -2.225 173.250 175.328 0.246 0.000 1.044 428 H CA -1.516 54.770 56.048 0.396 0.000 1.456 428 H CB 0.864 30.844 29.762 0.363 0.000 1.464 428 H HN 0.205 nan 8.280 nan 0.000 0.573 429 P HA 0.016 nan 4.420 nan 0.000 0.271 429 P C -0.783 176.640 177.300 0.206 0.000 1.216 429 P CA -0.148 63.026 63.100 0.124 0.000 0.771 429 P CB 0.927 32.630 31.700 0.006 0.000 0.864 430 V N 3.084 123.068 119.914 0.117 0.000 2.487 430 V HA 0.586 4.708 4.120 0.003 0.000 0.298 430 V C 1.062 177.181 176.094 0.042 0.000 1.028 430 V CA 0.554 62.907 62.300 0.087 0.000 0.860 430 V CB 0.729 32.591 31.823 0.066 0.000 0.991 430 V HN 1.030 nan 8.190 nan 0.000 0.427 431 G N 4.098 112.922 108.800 0.041 0.000 2.611 431 G HA2 0.119 4.081 3.960 0.003 0.000 0.301 431 G HA3 0.119 4.081 3.960 0.003 0.000 0.301 431 G C 1.084 175.995 174.900 0.017 0.000 1.233 431 G CA 0.670 45.784 45.100 0.024 0.000 0.993 431 G HN 2.388 nan 8.290 nan 0.000 0.553 432 G N -2.963 105.842 108.800 0.008 0.000 2.175 432 G HA2 -0.010 3.952 3.960 0.003 0.000 0.244 432 G HA3 -0.010 3.952 3.960 0.003 0.000 0.244 432 G C 0.857 175.763 174.900 0.010 0.000 0.982 432 G CA 1.497 46.600 45.100 0.005 0.000 0.641 432 G HN 1.932 nan 8.290 nan 0.000 0.527 433 T N 0.000 114.561 114.554 0.012 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 0.000 0.228 433 T CA 0.000 62.109 62.100 0.014 0.000 1.349 433 T CB 0.000 68.876 68.868 0.013 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658