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 2i0s_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 SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.608 176.600 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.704 29.700 0.007 0.000 0.812 75 V N 1.845 121.771 119.914 0.020 0.000 2.686 75 V HA 0.318 4.441 4.120 0.006 0.000 0.306 75 V C -0.852 175.264 176.094 0.036 0.000 1.065 75 V CA -0.826 61.489 62.300 0.026 0.000 0.894 75 V CB 1.709 33.548 31.823 0.027 0.000 1.004 75 V HN 0.567 nan 8.190 nan 0.000 0.424 76 L N 5.456 126.701 121.223 0.037 0.000 2.360 76 L HA 0.630 4.974 4.340 0.006 0.000 0.276 76 L C 0.529 177.443 176.870 0.073 0.000 1.121 76 L CA 0.987 55.858 54.840 0.050 0.000 0.845 76 L CB 0.985 43.068 42.059 0.040 0.000 1.143 76 L HN 0.978 nan 8.230 nan 0.000 0.452 77 T N 1.797 116.428 114.554 0.127 0.000 2.908 77 T HA 0.898 5.252 4.350 0.006 0.000 0.290 77 T C 0.063 174.892 174.700 0.214 0.000 1.034 77 T CA -0.286 61.908 62.100 0.157 0.000 1.010 77 T CB 1.631 70.623 68.868 0.206 0.000 1.068 77 T HN 0.744 nan 8.240 nan 0.000 0.481 78 G N -1.098 107.744 108.800 0.070 0.000 2.938 78 G HA2 0.604 4.568 3.960 0.006 0.000 0.258 78 G HA3 0.604 4.568 3.960 0.006 0.000 0.258 78 G C 0.812 175.568 174.900 -0.241 0.000 1.356 78 G CA -0.577 44.544 45.100 0.035 0.000 1.052 78 G HN 1.967 nan 8.290 nan 0.000 0.550 79 G N -1.648 107.062 108.800 -0.150 0.000 2.143 79 G HA2 -0.216 3.748 3.960 0.006 0.000 0.249 79 G HA3 -0.216 3.748 3.960 0.006 0.000 0.249 79 G C 0.329 175.083 174.900 -0.243 0.000 0.981 79 G CA 0.451 45.435 45.100 -0.193 0.000 0.665 79 G HN 0.798 nan 8.290 nan 0.000 0.528 80 H N 0.511 119.598 119.070 0.028 0.000 2.505 80 H HA 0.565 5.124 4.556 0.006 0.000 0.351 80 H C 0.470 175.813 175.328 0.025 0.000 1.151 80 H CA 0.469 56.530 56.048 0.021 0.000 1.339 80 H CB 1.428 31.200 29.762 0.016 0.000 1.483 80 H HN 0.216 nan 8.280 nan 0.000 0.558 81 S N 0.600 116.386 115.700 0.144 0.000 2.672 81 S HA 0.165 4.639 4.470 0.006 0.000 0.276 81 S C 0.294 174.933 174.600 0.065 0.000 1.207 81 S CA -0.901 57.350 58.200 0.085 0.000 1.002 81 S CB 1.398 64.632 63.200 0.056 0.000 0.998 81 S HN 0.300 nan 8.310 nan 0.000 0.542 82 V N 3.029 122.963 119.914 0.035 0.000 2.720 82 V HA -0.035 4.089 4.120 0.006 0.000 0.307 82 V C 1.643 177.724 176.094 -0.022 0.000 1.071 82 V CA 0.782 63.077 62.300 -0.009 0.000 1.199 82 V CB 0.757 32.565 31.823 -0.025 0.000 0.900 82 V HN 1.136 nan 8.190 nan 0.000 0.494 83 S N 3.356 119.030 115.700 -0.043 0.000 2.436 83 S HA 0.149 4.623 4.470 0.006 0.000 0.228 83 S C 0.827 175.398 174.600 -0.048 0.000 1.014 83 S CA 0.418 58.593 58.200 -0.041 0.000 0.950 83 S CB 0.046 63.215 63.200 -0.051 0.000 0.784 83 S HN 1.085 nan 8.310 nan 0.000 0.504 84 A N 2.961 125.742 122.820 -0.065 0.000 2.312 84 A HA 0.753 5.076 4.320 0.006 0.000 0.328 84 A C -2.490 175.051 177.584 -0.072 0.000 1.158 84 A CA -2.218 49.776 52.037 -0.070 0.000 0.821 84 A CB 0.521 19.468 19.000 -0.088 0.000 1.170 84 A HN 0.334 nan 8.150 nan 0.000 0.490 85 P HA 0.110 nan 4.420 nan 0.000 0.274 85 P C 0.180 177.420 177.300 -0.100 0.000 1.246 85 P CA -0.086 62.973 63.100 -0.069 0.000 0.795 85 P CB 0.651 32.323 31.700 -0.047 0.000 1.006 86 Q N 0.472 120.179 119.800 -0.154 0.000 2.112 86 Q HA -0.204 4.140 4.340 0.006 0.000 0.206 86 Q C 1.816 177.738 176.000 -0.131 0.000 0.987 86 Q CA 1.668 57.272 55.803 -0.331 0.000 0.858 86 Q CB -0.161 28.282 28.738 -0.493 0.000 0.905 86 Q HN 0.610 nan 8.270 nan 0.000 0.420 87 E N 0.292 120.488 120.200 -0.007 0.000 2.401 87 E HA -0.166 4.187 4.350 0.006 0.000 0.199 87 E C 0.647 177.366 176.600 0.199 0.000 1.023 87 E CA 0.871 57.340 56.400 0.115 0.000 0.859 87 E CB -0.131 29.619 29.700 0.084 0.000 0.780 87 E HN 0.301 nan 8.360 nan 0.000 0.523 88 N N 0.522 119.266 118.700 0.073 0.000 2.353 88 N HA 0.067 4.811 4.740 0.006 0.000 0.185 88 N C -0.033 175.544 175.510 0.113 0.000 1.098 88 N CA 0.106 53.141 53.050 -0.026 0.000 0.872 88 N CB 0.332 38.731 38.487 -0.147 0.000 0.970 88 N HN 0.140 nan 8.380 nan 0.000 0.467 89 R N 0.703 121.292 120.500 0.148 0.000 2.404 89 R HA 0.530 4.874 4.340 0.006 0.000 0.291 89 R C 0.117 176.451 176.300 0.056 0.000 1.025 89 R CA -0.462 55.654 56.100 0.026 0.000 0.991 89 R CB 1.476 31.717 30.300 -0.098 0.000 1.053 89 R HN 0.116 nan 8.270 nan 0.000 0.479 90 I N -1.748 118.710 120.570 -0.187 0.000 3.042 90 I HA 0.508 4.682 4.170 0.006 0.000 0.310 90 I C -1.389 174.405 176.117 -0.538 0.000 1.117 90 I CA -1.316 59.825 61.300 -0.266 0.000 1.003 90 I CB 2.081 39.937 38.000 -0.240 0.000 1.228 90 I HN 0.444 nan 8.210 nan 0.000 0.443 91 Y N 2.932 123.246 120.300 0.023 0.000 2.332 91 Y HA 0.574 5.128 4.550 0.006 0.000 0.326 91 Y C -0.517 175.395 175.900 0.021 0.000 0.978 91 Y CA -0.933 57.188 58.100 0.035 0.000 1.205 91 Y CB 2.120 40.588 38.460 0.013 0.000 1.131 91 Y HN 0.269 nan 8.280 nan 0.000 0.462 92 V N 5.195 125.207 119.914 0.163 0.000 2.333 92 V HA 0.214 4.338 4.120 0.006 0.000 0.274 92 V C 0.000 176.122 176.094 0.046 0.000 1.028 92 V CA -0.701 61.661 62.300 0.103 0.000 0.851 92 V CB 1.058 32.975 31.823 0.157 0.000 1.000 92 V HN 0.699 nan 8.190 nan 0.000 0.456 93 M N 4.910 124.502 119.600 -0.014 0.000 2.264 93 M HA 0.314 4.798 4.480 0.006 0.000 0.340 93 M C -0.321 175.897 176.300 -0.137 0.000 1.420 93 M CA -0.192 55.058 55.300 -0.083 0.000 1.254 93 M CB 0.007 32.550 32.600 -0.095 0.000 1.575 93 M HN 0.571 nan 8.290 nan 0.000 0.452 94 D N 2.332 122.612 120.400 -0.200 0.000 2.380 94 D HA 0.152 4.796 4.640 0.006 0.000 0.230 94 D C 0.872 177.076 176.300 -0.161 0.000 1.154 94 D CA 0.181 54.063 54.000 -0.198 0.000 0.859 94 D CB 1.004 41.608 40.800 -0.328 0.000 1.045 94 D HN 0.752 nan 8.370 nan 0.000 0.495 95 S N 2.228 117.850 115.700 -0.130 0.000 2.419 95 S HA -0.138 4.335 4.470 0.006 0.000 0.233 95 S C 1.159 175.726 174.600 -0.055 0.000 1.016 95 S CA 0.484 58.620 58.200 -0.107 0.000 0.974 95 S CB -0.445 62.709 63.200 -0.076 0.000 0.786 95 S HN 0.506 nan 8.310 nan 0.000 0.492 96 V N 1.661 121.561 119.914 -0.023 0.000 5.691 96 V HA -0.242 3.882 4.120 0.006 0.000 0.288 96 V C 0.819 176.933 176.094 0.033 0.000 0.615 96 V CA 1.003 63.317 62.300 0.024 0.000 0.619 96 V CB -2.988 28.857 31.823 0.036 0.000 0.296 96 V HN 0.611 nan 8.190 nan 0.000 0.834 97 F N 0.659 120.545 119.950 -0.107 0.000 2.154 97 F HA -0.217 4.305 4.527 -0.009 0.000 0.301 97 F C 2.125 177.847 175.800 -0.131 0.000 1.087 97 F CA 2.498 60.427 58.000 -0.117 0.000 1.274 97 F CB 0.055 38.985 39.000 -0.117 0.000 1.009 97 F HN 0.335 nan 8.300 nan 0.000 0.485 98 M N -1.011 118.542 119.600 -0.078 0.000 2.267 98 M HA -0.165 4.319 4.480 0.006 0.000 0.263 98 M C 0.188 176.028 176.300 -0.768 0.000 1.063 98 M CA 1.580 56.668 55.300 -0.353 0.000 1.090 98 M CB -0.971 31.456 32.600 -0.287 0.000 1.392 98 M HN 0.138 nan 8.290 nan 0.000 0.422 99 H N -0.508 118.527 119.070 -0.059 0.000 2.511 99 H HA 0.188 4.749 4.556 0.008 0.000 0.228 99 H C 0.652 175.951 175.328 -0.049 0.000 1.424 99 H CA -0.444 55.577 56.048 -0.045 0.000 1.321 99 H CB 0.305 30.059 29.762 -0.013 0.000 1.720 99 H HN 0.087 nan 8.280 nan 0.000 0.512 100 L N 2.047 123.233 121.223 -0.063 0.000 2.353 100 L HA -0.090 4.253 4.340 0.006 0.000 0.220 100 L C 2.270 179.144 176.870 0.007 0.000 1.133 100 L CA 1.779 56.547 54.840 -0.120 0.000 0.798 100 L CB -0.407 41.466 42.059 -0.310 0.000 0.922 100 L HN 0.444 nan 8.230 nan 0.000 0.445 101 T N -4.220 110.442 114.554 0.180 0.000 3.113 101 T HA -0.094 4.260 4.350 0.006 0.000 0.263 101 T C 1.221 175.988 174.700 0.113 0.000 1.143 101 T CA 0.768 63.004 62.100 0.226 0.000 1.090 101 T CB -0.272 68.713 68.868 0.194 0.000 0.922 101 T HN 0.488 nan 8.240 nan 0.000 0.521 102 E N 1.918 122.163 120.200 0.076 0.000 3.167 102 E HA 0.232 4.586 4.350 0.006 0.000 0.210 102 E C -0.082 176.527 176.600 0.015 0.000 1.004 102 E CA -0.386 56.045 56.400 0.052 0.000 1.256 102 E CB 0.442 30.177 29.700 0.059 0.000 1.193 102 E HN 0.633 nan 8.360 nan 0.000 0.448 103 S N 1.198 116.879 115.700 -0.030 0.000 2.576 103 S HA 0.285 4.759 4.470 0.006 0.000 0.272 103 S C 0.214 174.764 174.600 -0.084 0.000 1.352 103 S CA -0.481 57.670 58.200 -0.080 0.000 1.021 103 S CB 1.123 64.243 63.200 -0.132 0.000 0.887 103 S HN 0.400 nan 8.310 nan 0.000 0.542 104 R N -0.542 119.876 120.500 -0.136 0.000 2.712 104 R HA 0.460 4.804 4.340 0.006 0.000 0.272 104 R C -2.250 173.924 176.300 -0.211 0.000 1.032 104 R CA -0.882 55.132 56.100 -0.143 0.000 0.874 104 R CB 0.401 30.659 30.300 -0.071 0.000 1.256 104 R HN 0.495 nan 8.270 nan 0.000 0.468 105 V N 2.502 122.332 119.914 -0.140 0.000 2.407 105 V HA 0.351 4.475 4.120 0.006 0.000 0.278 105 V C -0.245 175.883 176.094 0.057 0.000 1.037 105 V CA -0.661 61.599 62.300 -0.066 0.000 0.900 105 V CB 0.913 32.724 31.823 -0.020 0.000 0.983 105 V HN 0.563 nan 8.190 nan 0.000 0.459 106 H N 3.058 122.197 119.070 0.116 0.000 2.489 106 H HA 0.516 5.076 4.556 0.008 0.000 0.322 106 H C -0.397 174.922 175.328 -0.016 0.000 1.091 106 H CA -0.678 55.444 56.048 0.124 0.000 1.291 106 H CB 1.816 31.809 29.762 0.386 0.000 1.436 106 H HN 0.404 nan 8.280 nan 0.000 0.480 107 V N 5.377 125.159 119.914 -0.219 0.000 2.394 107 V HA 0.236 4.360 4.120 0.006 0.000 0.282 107 V C -0.476 175.293 176.094 -0.540 0.000 1.031 107 V CA -0.581 61.500 62.300 -0.365 0.000 0.881 107 V CB 0.213 31.826 31.823 -0.350 0.000 0.982 107 V HN 0.607 nan 8.190 nan 0.000 0.451 108 Y N 1.397 121.533 120.300 -0.274 0.000 2.536 108 Y HA 0.448 5.001 4.550 0.005 0.000 0.347 108 Y C 0.114 175.927 175.900 -0.145 0.000 1.000 108 Y CA -0.890 57.114 58.100 -0.160 0.000 1.051 108 Y CB 1.849 40.277 38.460 -0.053 0.000 1.259 108 Y HN 0.562 nan 8.280 nan 0.000 0.468 109 D N 1.479 121.920 120.400 0.070 0.000 2.347 109 D HA 0.011 4.655 4.640 0.006 0.000 0.235 109 D C 0.324 176.642 176.300 0.031 0.000 1.149 109 D CA -0.243 53.752 54.000 -0.009 0.000 0.850 109 D CB 0.652 41.413 40.800 -0.064 0.000 1.061 109 D HN 0.616 nan 8.370 nan 0.000 0.487 110 Y N 1.833 122.151 120.300 0.029 0.000 2.509 110 Y HA -0.069 4.485 4.550 0.007 0.000 0.293 110 Y C 1.973 177.891 175.900 0.030 0.000 1.133 110 Y CA 1.275 59.385 58.100 0.017 0.000 1.283 110 Y CB -0.719 37.752 38.460 0.019 0.000 1.001 110 Y HN 0.298 nan 8.280 nan 0.000 0.555 111 T N -1.501 112.747 114.554 -0.511 0.000 3.023 111 T HA -0.070 4.284 4.350 0.006 0.000 0.266 111 T C 0.991 175.616 174.700 -0.124 0.000 1.093 111 T CA 1.105 62.993 62.100 -0.353 0.000 1.129 111 T CB -0.464 68.157 68.868 -0.412 0.000 0.899 111 T HN 0.634 nan 8.240 nan 0.000 0.491 112 N N -0.507 118.145 118.700 -0.080 0.000 2.036 112 N HA 0.244 4.988 4.740 0.006 0.000 0.228 112 N C 1.284 176.804 175.510 0.016 0.000 1.368 112 N CA 0.343 53.376 53.050 -0.028 0.000 0.846 112 N CB -0.015 38.451 38.487 -0.036 0.000 1.145 112 N HN 0.516 nan 8.380 nan 0.000 0.502 113 G N 0.797 109.627 108.800 0.050 0.000 2.159 113 G HA2 -0.361 3.603 3.960 0.006 0.000 0.256 113 G HA3 -0.361 3.603 3.960 0.006 0.000 0.256 113 G C -0.175 174.877 174.900 0.253 0.000 0.977 113 G CA 0.485 45.652 45.100 0.112 0.000 0.652 113 G HN 0.677 nan 8.290 nan 0.000 0.531 114 K N 0.011 120.513 120.400 0.170 0.000 2.298 114 K HA 0.488 4.811 4.320 0.006 0.000 0.280 114 K C -0.052 176.595 176.600 0.079 0.000 1.032 114 K CA -0.882 55.482 56.287 0.128 0.000 0.958 114 K CB 0.154 32.670 32.500 0.026 0.000 0.978 114 K HN 0.076 nan 8.250 nan 0.000 0.472 115 F N 5.786 125.603 119.950 -0.221 0.000 2.467 115 F HA 0.127 4.657 4.527 0.005 0.000 0.362 115 F C 0.292 175.878 175.800 -0.357 0.000 1.090 115 F CA -0.060 57.559 58.000 -0.634 0.000 1.202 115 F CB 0.474 39.141 39.000 -0.555 0.000 1.113 115 F HN 0.535 nan 8.300 nan 0.000 0.541 116 L N 4.946 125.647 121.223 -0.870 0.000 2.575 116 L HA 0.483 4.827 4.340 0.006 0.000 0.228 116 L C 0.984 177.514 176.870 -0.567 0.000 1.075 116 L CA 0.392 54.915 54.840 -0.528 0.000 0.867 116 L CB -0.172 41.667 42.059 -0.368 0.000 1.097 116 L HN 0.865 nan 8.230 nan 0.000 0.485 117 G N 0.495 108.667 108.800 -1.047 0.000 2.343 117 G HA2 0.363 4.327 3.960 0.006 0.000 0.289 117 G HA3 0.363 4.327 3.960 0.006 0.000 0.289 117 G C -1.552 173.029 174.900 -0.531 0.000 1.295 117 G CA -0.294 44.458 45.100 -0.580 0.000 0.869 117 G HN -0.035 nan 8.290 nan 0.000 0.522 118 M N -1.857 117.674 119.600 -0.115 0.000 2.603 118 M HA 0.784 5.268 4.480 0.006 0.000 0.275 118 M C -1.773 174.519 176.300 -0.014 0.000 1.226 118 M CA -1.090 54.231 55.300 0.035 0.000 0.870 118 M CB 2.174 34.950 32.600 0.293 0.000 1.716 118 M HN 0.723 nan 8.290 nan 0.000 0.482 119 V N 1.974 121.823 119.914 -0.108 0.000 2.483 119 V HA 0.590 4.714 4.120 0.006 0.000 0.297 119 V C -2.342 173.576 176.094 -0.293 0.000 1.027 119 V CA -1.320 60.741 62.300 -0.399 0.000 0.855 119 V CB 1.946 33.343 31.823 -0.711 0.000 0.995 119 V HN 0.726 nan 8.190 nan 0.000 0.424 120 P HA 0.232 nan 4.420 nan 0.000 0.276 120 P C 0.194 177.457 177.300 -0.061 0.000 1.230 120 P CA 0.047 63.122 63.100 -0.042 0.000 0.776 120 P CB 1.094 32.852 31.700 0.096 0.000 0.888 121 T N -0.993 113.531 114.554 -0.050 0.000 3.399 121 T HA 0.537 4.891 4.350 0.006 0.000 0.305 121 T C 0.694 175.339 174.700 -0.091 0.000 0.983 121 T CA 0.301 62.362 62.100 -0.065 0.000 0.967 121 T CB -0.466 68.338 68.868 -0.106 0.000 1.186 121 T HN 0.611 nan 8.240 nan 0.000 0.504 122 A N 1.877 124.665 122.820 -0.053 0.000 5.584 122 A HA -0.160 4.164 4.320 0.006 0.000 0.303 122 A C -0.041 177.531 177.584 -0.020 0.000 1.923 122 A CA 0.749 52.741 52.037 -0.074 0.000 0.717 122 A CB -1.762 17.019 19.000 -0.365 0.000 1.281 122 A HN 1.160 nan 8.150 nan 0.000 0.379 123 F N 2.420 122.273 119.950 -0.161 0.000 2.444 123 F HA 0.479 5.001 4.527 -0.008 0.000 0.360 123 F C 0.998 176.762 175.800 -0.060 0.000 1.106 123 F CA 0.606 58.556 58.000 -0.083 0.000 1.170 123 F CB -0.228 38.744 39.000 -0.047 0.000 1.113 123 F HN 1.018 nan 8.300 nan 0.000 0.521 124 N N 3.683 122.008 118.700 -0.626 0.000 2.696 124 N HA -0.183 4.561 4.740 0.006 0.000 0.256 124 N C -0.133 175.280 175.510 -0.163 0.000 1.031 124 N CA 0.737 53.487 53.050 -0.501 0.000 0.730 124 N CB -0.955 37.075 38.487 -0.762 0.000 0.894 124 N HN 0.997 nan 8.380 nan 0.000 0.544 125 G N 0.723 109.439 108.800 -0.140 0.000 2.544 125 G HA2 0.255 4.219 3.960 0.006 0.000 0.242 125 G HA3 0.255 4.219 3.960 0.006 0.000 0.242 125 G C -0.405 174.459 174.900 -0.061 0.000 1.247 125 G CA -0.219 44.835 45.100 -0.078 0.000 0.840 125 G HN 0.613 nan 8.290 nan 0.000 0.578 126 H N -0.876 118.066 119.070 -0.213 0.000 2.731 126 H HA 0.639 5.196 4.556 0.002 0.000 0.368 126 H C -0.930 174.347 175.328 -0.084 0.000 1.168 126 H CA -0.680 55.268 56.048 -0.166 0.000 1.181 126 H CB 2.624 32.225 29.762 -0.269 0.000 1.743 126 H HN 0.414 nan 8.280 nan 0.000 0.547 127 V N 1.870 121.930 119.914 0.243 0.000 3.012 127 V HA 0.311 4.435 4.120 0.006 0.000 0.307 127 V C -1.573 174.716 176.094 0.325 0.000 1.166 127 V CA -0.417 62.053 62.300 0.282 0.000 0.974 127 V CB 2.395 34.249 31.823 0.053 0.000 1.040 127 V HN 0.985 nan 8.190 nan 0.000 0.428 128 Q N 3.767 123.700 119.800 0.221 0.000 2.534 128 Q HA 0.785 5.128 4.340 0.006 0.000 0.290 128 Q C -2.107 173.768 176.000 -0.208 0.000 0.991 128 Q CA -0.936 54.853 55.803 -0.023 0.000 0.783 128 Q CB 2.395 31.073 28.738 -0.101 0.000 1.470 128 Q HN 0.484 nan 8.270 nan 0.000 0.406 129 V N 1.735 121.456 119.914 -0.321 0.000 2.532 129 V HA 0.384 4.508 4.120 0.006 0.000 0.295 129 V C 0.284 176.094 176.094 -0.473 0.000 1.041 129 V CA -0.472 61.533 62.300 -0.493 0.000 0.926 129 V CB 1.435 32.917 31.823 -0.568 0.000 0.992 129 V HN 0.918 nan 8.190 nan 0.000 0.457 130 S N 3.247 118.532 115.700 -0.690 0.000 2.563 130 S HA 0.031 4.505 4.470 0.006 0.000 0.284 130 S C 0.935 175.397 174.600 -0.230 0.000 1.331 130 S CA -0.240 57.653 58.200 -0.512 0.000 1.047 130 S CB 0.232 63.120 63.200 -0.521 0.000 0.859 130 S HN 0.696 nan 8.310 nan 0.000 0.514 131 N N 2.032 120.674 118.700 -0.098 0.000 2.289 131 N HA -0.107 4.637 4.740 0.006 0.000 0.184 131 N C 1.075 176.559 175.510 -0.044 0.000 1.016 131 N CA 1.479 54.495 53.050 -0.056 0.000 0.872 131 N CB -0.536 37.943 38.487 -0.013 0.000 0.973 131 N HN 0.937 nan 8.380 nan 0.000 0.433 132 D N -1.035 119.340 120.400 -0.041 0.000 2.349 132 D HA 0.082 4.726 4.640 0.006 0.000 0.224 132 D C 1.217 177.519 176.300 0.003 0.000 1.029 132 D CA 0.666 54.658 54.000 -0.012 0.000 0.879 132 D CB -0.475 40.324 40.800 -0.003 0.000 0.906 132 D HN 0.194 nan 8.370 nan 0.000 0.528 133 G N 0.552 109.326 108.800 -0.043 0.000 2.184 133 G HA2 -0.402 3.562 3.960 0.006 0.000 0.264 133 G HA3 -0.402 3.562 3.960 0.006 0.000 0.264 133 G C 1.100 176.075 174.900 0.125 0.000 0.975 133 G CA 0.641 45.763 45.100 0.036 0.000 0.642 133 G HN 0.481 nan 8.290 nan 0.000 0.536 134 K N -0.733 119.679 120.400 0.019 0.000 2.262 134 K HA 0.125 4.449 4.320 0.006 0.000 0.200 134 K C 0.833 177.440 176.600 0.012 0.000 1.049 134 K CA 0.668 56.979 56.287 0.040 0.000 0.979 134 K CB 0.115 32.627 32.500 0.020 0.000 0.773 134 K HN 0.176 nan 8.250 nan 0.000 0.474 135 K N 0.832 121.168 120.400 -0.106 0.000 2.385 135 K HA 0.423 4.747 4.320 0.006 0.000 0.248 135 K C -0.586 175.821 176.600 -0.322 0.000 0.955 135 K CA -0.595 55.607 56.287 -0.141 0.000 0.816 135 K CB 2.220 34.650 32.500 -0.117 0.000 1.250 135 K HN -0.086 nan 8.250 nan 0.000 0.434 136 I N 2.232 122.711 120.570 -0.150 0.000 2.354 136 I HA 0.305 4.479 4.170 0.006 0.000 0.292 136 I C -0.546 175.593 176.117 0.037 0.000 0.989 136 I CA -0.813 60.369 61.300 -0.197 0.000 1.188 136 I CB 0.713 38.638 38.000 -0.125 0.000 1.342 136 I HN 0.361 nan 8.210 nan 0.000 0.457 137 Y N 4.088 124.439 120.300 0.085 0.000 2.328 137 Y HA 0.443 4.996 4.550 0.006 0.000 0.337 137 Y C 0.768 176.875 175.900 0.345 0.000 1.008 137 Y CA -0.970 57.268 58.100 0.230 0.000 1.129 137 Y CB 1.843 40.395 38.460 0.153 0.000 1.185 137 Y HN 0.509 nan 8.280 nan 0.000 0.476 138 T N 1.334 116.189 114.554 0.500 0.000 2.932 138 T HA 0.682 5.036 4.350 0.006 0.000 0.289 138 T C -0.728 174.030 174.700 0.098 0.000 1.039 138 T CA -1.025 61.234 62.100 0.265 0.000 1.024 138 T CB 2.176 71.109 68.868 0.107 0.000 1.090 138 T HN 0.700 nan 8.240 nan 0.000 0.496 139 M N 2.040 121.471 119.600 -0.280 0.000 2.263 139 M HA 0.596 5.080 4.480 0.006 0.000 0.295 139 M C -1.179 174.996 176.300 -0.209 0.000 1.028 139 M CA -0.146 54.921 55.300 -0.387 0.000 0.921 139 M CB 1.953 33.936 32.600 -1.029 0.000 1.601 139 M HN 1.027 nan 8.290 nan 0.000 0.440 140 T N 1.589 116.072 114.554 -0.117 0.000 2.711 140 T HA 0.629 4.983 4.350 0.006 0.000 0.302 140 T C -1.553 173.072 174.700 -0.125 0.000 1.373 140 T CA -0.321 61.700 62.100 -0.132 0.000 1.000 140 T CB 2.188 70.931 68.868 -0.208 0.000 1.483 140 T HN 0.686 nan 8.240 nan 0.000 0.499 141 T N 2.209 116.677 114.554 -0.143 0.000 2.848 141 T HA 0.680 5.034 4.350 0.006 0.000 0.285 141 T C -1.543 173.004 174.700 -0.255 0.000 0.995 141 T CA -0.245 61.789 62.100 -0.111 0.000 0.970 141 T CB 0.523 69.417 68.868 0.044 0.000 0.976 141 T HN 0.434 nan 8.240 nan 0.000 0.441 142 Y N 1.483 121.740 120.300 -0.071 0.000 2.528 142 Y HA 0.561 5.116 4.550 0.009 0.000 0.335 142 Y C 0.905 176.658 175.900 -0.245 0.000 1.093 142 Y CA -0.974 57.092 58.100 -0.058 0.000 1.134 142 Y CB 1.478 39.917 38.460 -0.035 0.000 1.253 142 Y HN 0.573 nan 8.280 nan 0.000 0.478 143 H N 0.034 119.191 119.070 0.144 0.000 2.821 143 H HA 0.202 4.759 4.556 0.002 0.000 0.373 143 H C -0.027 175.334 175.328 0.056 0.000 1.165 143 H CA -0.628 55.456 56.048 0.061 0.000 1.154 143 H CB 2.179 31.937 29.762 -0.007 0.000 1.765 143 H HN 0.791 nan 8.280 nan 0.000 0.549 144 E N 0.733 121.020 120.200 0.145 0.000 2.130 144 E HA -0.139 4.215 4.350 0.006 0.000 0.196 144 E C 0.566 177.206 176.600 0.066 0.000 0.998 144 E CA 1.027 57.471 56.400 0.072 0.000 0.806 144 E CB 0.346 30.072 29.700 0.044 0.000 0.738 144 E HN 0.208 nan 8.360 nan 0.000 0.459 145 R N -0.417 120.126 120.500 0.073 0.000 2.690 145 R HA 0.282 4.626 4.340 0.006 0.000 0.419 145 R C 0.705 177.023 176.300 0.030 0.000 1.090 145 R CA -0.115 56.009 56.100 0.040 0.000 1.064 145 R CB 0.161 30.469 30.300 0.014 0.000 1.391 145 R HN 0.205 nan 8.270 nan 0.000 0.586 146 I N -0.774 119.841 120.570 0.075 0.000 4.713 146 I HA -0.462 3.712 4.170 0.006 0.000 0.044 146 I C 1.349 177.400 176.117 -0.110 0.000 0.627 146 I CA 2.477 63.805 61.300 0.047 0.000 0.714 146 I CB -1.440 36.581 38.000 0.036 0.000 0.668 146 I HN 0.245 nan 8.210 nan 0.000 0.156 147 T N 0.325 114.799 114.554 -0.132 0.000 3.086 147 T HA 0.362 4.716 4.350 0.006 0.000 0.250 147 T C 0.372 174.943 174.700 -0.216 0.000 1.074 147 T CA 0.285 62.259 62.100 -0.210 0.000 0.988 147 T CB -0.036 68.754 68.868 -0.129 0.000 0.988 147 T HN 0.749 nan 8.240 nan 0.000 0.530 148 R N -0.752 119.652 120.500 -0.160 0.000 2.766 148 R HA 0.674 5.018 4.340 0.006 0.000 0.270 148 R C -0.069 176.214 176.300 -0.029 0.000 1.035 148 R CA -0.587 55.446 56.100 -0.112 0.000 0.911 148 R CB 0.478 30.741 30.300 -0.063 0.000 1.243 148 R HN 0.364 nan 8.270 nan 0.000 0.460 149 G N 0.262 109.069 108.800 0.011 0.000 2.710 149 G HA2 -0.165 3.799 3.960 0.006 0.000 0.668 149 G HA3 -0.165 3.799 3.960 0.006 0.000 0.668 149 G C -1.192 173.792 174.900 0.141 0.000 1.320 149 G CA -0.275 44.862 45.100 0.061 0.000 0.860 149 G HN 0.561 nan 8.290 nan 0.000 0.538 150 K N -0.013 120.446 120.400 0.098 0.000 2.401 150 K HA 0.449 4.773 4.320 0.006 0.000 0.278 150 K C 0.932 177.565 176.600 0.056 0.000 1.018 150 K CA 0.534 56.868 56.287 0.078 0.000 0.981 150 K CB 0.864 33.380 32.500 0.027 0.000 0.933 150 K HN 0.889 nan 8.250 nan 0.000 0.477 151 R N 1.977 122.464 120.500 -0.022 0.000 2.390 151 R HA 0.227 4.571 4.340 0.006 0.000 0.291 151 R C -0.877 175.314 176.300 -0.181 0.000 1.070 151 R CA 0.103 55.998 56.100 -0.340 0.000 1.014 151 R CB 0.721 30.861 30.300 -0.268 0.000 1.007 151 R HN 0.671 nan 8.270 nan 0.000 0.466 152 S N 3.475 119.072 115.700 -0.172 0.000 2.733 152 S HA 0.199 4.673 4.470 0.006 0.000 0.307 152 S C -1.523 173.078 174.600 0.002 0.000 1.127 152 S CA -0.906 57.271 58.200 -0.038 0.000 1.097 152 S CB 1.371 64.587 63.200 0.027 0.000 1.003 152 S HN 0.569 nan 8.310 nan 0.000 0.477 153 D N 2.594 122.977 120.400 -0.028 0.000 2.256 153 D HA 0.537 5.181 4.640 0.006 0.000 0.250 153 D C 0.025 176.342 176.300 0.028 0.000 1.093 153 D CA -0.116 53.875 54.000 -0.015 0.000 0.882 153 D CB 1.533 42.301 40.800 -0.053 0.000 1.185 153 D HN 0.381 nan 8.370 nan 0.000 0.437 154 V N -0.842 119.111 119.914 0.066 0.000 3.147 154 V HA 0.656 4.779 4.120 0.006 0.000 0.306 154 V C -0.715 175.445 176.094 0.111 0.000 1.209 154 V CA -0.924 61.447 62.300 0.119 0.000 1.023 154 V CB 1.860 33.817 31.823 0.224 0.000 1.059 154 V HN 0.189 nan 8.190 nan 0.000 0.435 155 V N 2.193 122.199 119.914 0.152 0.000 2.472 155 V HA 0.561 4.684 4.120 0.006 0.000 0.290 155 V C -0.010 176.250 176.094 0.278 0.000 1.037 155 V CA -0.246 62.177 62.300 0.205 0.000 0.908 155 V CB 1.486 33.434 31.823 0.209 0.000 0.985 155 V HN 1.049 nan 8.190 nan 0.000 0.454 156 E N 2.819 123.252 120.200 0.389 0.000 2.212 156 E HA 0.582 4.936 4.350 0.006 0.000 0.268 156 E C -1.457 175.457 176.600 0.523 0.000 0.902 156 E CA -0.742 55.961 56.400 0.506 0.000 0.779 156 E CB 2.646 32.835 29.700 0.815 0.000 1.172 156 E HN 0.401 nan 8.360 nan 0.000 0.409 157 V N 2.716 122.810 119.914 0.299 0.000 2.370 157 V HA 0.307 4.431 4.120 0.006 0.000 0.279 157 V C -1.001 175.160 176.094 0.112 0.000 1.029 157 V CA -0.684 61.796 62.300 0.300 0.000 0.870 157 V CB 0.237 32.149 31.823 0.148 0.000 0.984 157 V HN 0.592 nan 8.190 nan 0.000 0.451 158 W N 1.921 123.270 121.300 0.083 0.000 2.666 158 W HA 0.480 5.144 4.660 0.006 0.000 0.334 158 W C -0.046 176.484 176.519 0.019 0.000 1.051 158 W CA -0.887 56.491 57.345 0.055 0.000 1.224 158 W CB 1.168 30.695 29.460 0.112 0.000 1.405 158 W HN 0.563 nan 8.180 nan 0.000 0.513 159 D N 1.179 121.695 120.400 0.193 0.000 2.390 159 D HA 0.333 4.977 4.640 0.006 0.000 0.249 159 D C 1.069 177.483 176.300 0.190 0.000 1.144 159 D CA 0.440 54.522 54.000 0.136 0.000 0.880 159 D CB 1.568 42.416 40.800 0.080 0.000 1.182 159 D HN 0.422 nan 8.370 nan 0.000 0.451 160 A N 3.690 126.601 122.820 0.152 0.000 1.930 160 A HA -0.145 4.179 4.320 0.006 0.000 0.217 160 A C 1.672 179.365 177.584 0.182 0.000 1.175 160 A CA 1.234 53.390 52.037 0.197 0.000 0.627 160 A CB -0.185 18.972 19.000 0.263 0.000 0.815 160 A HN 0.663 nan 8.150 nan 0.000 0.443 161 D N -0.620 119.856 120.400 0.127 0.000 2.213 161 D HA -0.011 4.633 4.640 0.006 0.000 0.205 161 D C 1.606 177.960 176.300 0.091 0.000 0.961 161 D CA 0.807 54.859 54.000 0.086 0.000 0.853 161 D CB -0.046 40.785 40.800 0.053 0.000 0.967 161 D HN 0.196 nan 8.370 nan 0.000 0.496 162 K N 0.333 120.796 120.400 0.105 0.000 2.379 162 K HA 0.181 4.505 4.320 0.006 0.000 0.194 162 K C 0.684 177.384 176.600 0.166 0.000 1.031 162 K CA -0.164 56.189 56.287 0.109 0.000 1.037 162 K CB 0.592 33.140 32.500 0.079 0.000 0.824 162 K HN 0.160 nan 8.250 nan 0.000 0.516 163 L N 2.484 123.841 121.223 0.224 0.000 3.739 163 L HA -0.220 4.124 4.340 0.006 0.000 0.442 163 L C -0.278 176.911 176.870 0.532 0.000 1.241 163 L CA 0.758 55.806 54.840 0.347 0.000 0.819 163 L CB -2.277 39.915 42.059 0.223 0.000 1.679 163 L HN 0.215 nan 8.230 nan 0.000 0.889 164 T N -3.149 111.650 114.554 0.409 0.000 2.885 164 T HA 0.588 4.941 4.350 0.006 0.000 0.285 164 T C -0.461 174.081 174.700 -0.263 0.000 1.019 164 T CA -0.787 61.408 62.100 0.159 0.000 1.010 164 T CB 2.309 71.204 68.868 0.046 0.000 1.022 164 T HN 0.146 nan 8.240 nan 0.000 0.466 165 F N 1.658 120.974 119.950 -1.057 0.000 2.495 165 F HA 0.350 4.881 4.527 0.006 0.000 0.365 165 F C 1.004 176.453 175.800 -0.585 0.000 1.090 165 F CA -0.255 56.903 58.000 -1.404 0.000 1.235 165 F CB 0.704 38.972 39.000 -1.219 0.000 1.119 165 F HN 0.838 nan 8.300 nan 0.000 0.562 166 E N 3.022 122.415 120.200 -1.345 0.000 2.288 166 E HA 0.143 4.497 4.350 0.006 0.000 0.200 166 E C -0.342 175.610 176.600 -1.080 0.000 0.880 166 E CA -0.114 55.742 56.400 -0.907 0.000 0.971 166 E CB 0.572 30.014 29.700 -0.429 0.000 0.954 166 E HN 0.438 nan 8.360 nan 0.000 0.489 167 K N 1.090 120.801 120.400 -1.149 0.000 2.542 167 K HA 0.209 4.533 4.320 0.006 0.000 0.259 167 K C -1.844 174.662 176.600 -0.157 0.000 0.932 167 K CA -0.321 55.663 56.287 -0.505 0.000 0.820 167 K CB 2.467 34.843 32.500 -0.208 0.000 1.345 167 K HN -0.085 nan 8.250 nan 0.000 0.432 168 E N 4.603 124.909 120.200 0.176 0.000 2.166 168 E HA 0.373 4.726 4.350 0.006 0.000 0.275 168 E C -1.115 175.573 176.600 0.147 0.000 0.941 168 E CA -0.642 55.925 56.400 0.279 0.000 0.784 168 E CB 1.064 30.950 29.700 0.310 0.000 1.115 168 E HN 0.444 nan 8.360 nan 0.000 0.399 169 I N 3.373 124.028 120.570 0.142 0.000 2.382 169 I HA 0.184 4.358 4.170 0.006 0.000 0.286 169 I C -0.287 175.894 176.117 0.106 0.000 1.002 169 I CA -0.690 60.675 61.300 0.108 0.000 1.135 169 I CB 1.947 40.006 38.000 0.098 0.000 1.288 169 I HN 0.413 nan 8.210 nan 0.000 0.448 170 S N 7.018 122.765 115.700 0.079 0.000 2.531 170 S HA 0.481 4.955 4.470 0.006 0.000 0.279 170 S C -0.089 174.508 174.600 -0.006 0.000 1.305 170 S CA -0.371 57.852 58.200 0.039 0.000 1.058 170 S CB 0.476 63.689 63.200 0.021 0.000 0.899 170 S HN 0.328 nan 8.310 nan 0.000 0.493 171 L N 4.147 125.324 121.223 -0.077 0.000 2.322 171 L HA 0.571 4.915 4.340 0.006 0.000 0.269 171 L C -2.072 174.613 176.870 -0.308 0.000 1.012 171 L CA -2.609 52.074 54.840 -0.262 0.000 0.815 171 L CB 1.147 43.113 42.059 -0.156 0.000 1.295 171 L HN 0.374 nan 8.230 nan 0.000 0.438 172 P HA 0.119 nan 4.420 nan 0.000 0.272 172 P C -2.522 174.677 177.300 -0.167 0.000 1.223 172 P CA -1.431 61.498 63.100 -0.284 0.000 0.784 172 P CB -0.071 31.442 31.700 -0.311 0.000 0.923 173 P HA 0.076 nan 4.420 nan 0.000 0.225 173 P C 0.092 177.374 177.300 -0.029 0.000 1.768 173 P CA 0.304 63.367 63.100 -0.061 0.000 0.943 173 P CB -0.629 31.044 31.700 -0.045 0.000 1.936 174 K N -0.143 120.237 120.400 -0.032 0.000 2.625 174 K HA 0.167 4.490 4.320 0.006 0.000 0.190 174 K C 0.248 176.857 176.600 0.014 0.000 1.174 174 K CA -0.742 55.550 56.287 0.008 0.000 1.103 174 K CB 0.065 32.576 32.500 0.018 0.000 0.900 174 K HN -0.050 nan 8.250 nan 0.000 0.540 175 R N 0.579 121.069 120.500 -0.016 0.000 2.679 175 R HA 0.156 4.499 4.340 0.006 0.000 0.268 175 R C 0.057 176.351 176.300 -0.011 0.000 1.044 175 R CA -0.495 55.586 56.100 -0.032 0.000 1.105 175 R CB 0.323 30.577 30.300 -0.076 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.067 122.956 119.914 -0.040 0.000 2.540 176 V HA 0.018 4.142 4.120 0.006 0.000 0.297 176 V C -0.371 175.726 176.094 0.005 0.000 1.024 176 V CA 0.416 62.737 62.300 0.035 0.000 1.105 176 V CB 0.377 32.208 31.823 0.014 0.000 0.938 176 V HN 0.844 nan 8.190 nan 0.000 0.482 177 Q N 5.378 125.260 119.800 0.137 0.000 2.347 177 Q HA 0.724 5.068 4.340 0.006 0.000 0.262 177 Q C 0.098 176.244 176.000 0.242 0.000 0.980 177 Q CA 0.097 56.010 55.803 0.184 0.000 0.867 177 Q CB 1.813 30.714 28.738 0.271 0.000 1.242 177 Q HN 1.078 nan 8.270 nan 0.000 0.453 178 G N 1.292 110.260 108.800 0.282 0.000 2.349 178 G HA2 0.246 4.210 3.960 0.006 0.000 0.294 178 G HA3 0.246 4.210 3.960 0.006 0.000 0.294 178 G C -1.259 173.828 174.900 0.310 0.000 1.380 178 G CA -1.062 44.229 45.100 0.319 0.000 0.811 178 G HN 0.422 nan 8.290 nan 0.000 0.519 179 L N 0.465 121.834 121.223 0.244 0.000 2.482 179 L HA 0.178 4.522 4.340 0.006 0.000 0.273 179 L C 0.533 177.440 176.870 0.062 0.000 1.228 179 L CA -0.506 54.365 54.840 0.052 0.000 0.827 179 L CB 0.315 42.340 42.059 -0.055 0.000 1.099 179 L HN 0.456 nan 8.230 nan 0.000 0.494 180 N N 1.530 120.111 118.700 -0.198 0.000 3.303 180 N HA 0.101 4.845 4.740 0.006 0.000 0.304 180 N C -0.819 174.659 175.510 -0.054 0.000 1.302 180 N CA 0.024 52.938 53.050 -0.227 0.000 1.213 180 N CB -0.102 38.173 38.487 -0.353 0.000 1.481 180 N HN 0.356 nan 8.380 nan 0.000 0.546 181 Y N 0.598 121.000 120.300 0.171 0.000 2.511 181 Y HA -0.046 4.503 4.550 -0.001 0.000 0.332 181 Y C 1.754 177.760 175.900 0.177 0.000 1.177 181 Y CA -0.229 57.993 58.100 0.202 0.000 1.422 181 Y CB 0.743 39.357 38.460 0.257 0.000 1.271 181 Y HN 0.186 nan 8.280 nan 0.000 0.550 182 D N 2.501 123.082 120.400 0.301 0.000 2.133 182 D HA -0.160 4.483 4.640 0.006 0.000 0.195 182 D C 2.099 178.516 176.300 0.194 0.000 0.997 182 D CA 1.701 55.829 54.000 0.213 0.000 0.840 182 D CB -0.398 40.502 40.800 0.166 0.000 0.947 182 D HN 0.889 nan 8.370 nan 0.000 0.452 183 G N -0.159 108.754 108.800 0.188 0.000 2.776 183 G HA2 -0.048 3.916 3.960 0.006 0.000 0.209 183 G HA3 -0.048 3.916 3.960 0.006 0.000 0.209 183 G C 1.413 176.311 174.900 -0.004 0.000 1.145 183 G CA -0.088 45.060 45.100 0.080 0.000 0.791 183 G HN 0.263 nan 8.290 nan 0.000 0.530 184 L N -1.175 120.095 121.223 0.079 0.000 2.509 184 L HA 0.372 4.715 4.340 0.006 0.000 0.222 184 L C 0.104 177.037 176.870 0.104 0.000 1.123 184 L CA 0.107 54.937 54.840 -0.017 0.000 0.856 184 L CB 0.263 42.365 42.059 0.072 0.000 0.985 184 L HN 0.178 nan 8.230 nan 0.000 0.456 185 F N 0.952 120.893 119.950 -0.016 0.000 3.287 185 F HA 0.440 4.971 4.527 0.008 0.000 0.379 185 F C -0.447 175.362 175.800 0.015 0.000 1.268 185 F CA -0.778 57.218 58.000 -0.007 0.000 1.220 185 F CB 0.335 39.378 39.000 0.071 0.000 1.687 185 F HN -0.243 nan 8.300 nan 0.000 0.648 186 R N 2.766 123.121 120.500 -0.242 0.000 3.045 186 R HA 0.621 4.965 4.340 0.006 0.000 0.245 186 R C -1.109 175.030 176.300 -0.269 0.000 1.333 186 R CA -0.811 55.154 56.100 -0.225 0.000 1.036 186 R CB 1.923 32.143 30.300 -0.133 0.000 1.340 186 R HN 0.695 nan 8.270 nan 0.000 0.488 187 Q N -0.721 118.986 119.800 -0.155 0.000 2.462 187 Q HA 0.394 4.738 4.340 0.006 0.000 0.285 187 Q C -0.942 175.045 176.000 -0.021 0.000 1.035 187 Q CA -0.886 54.862 55.803 -0.092 0.000 0.799 187 Q CB 1.688 30.403 28.738 -0.037 0.000 1.452 187 Q HN 0.615 nan 8.270 nan 0.000 0.404 188 T N -0.912 113.671 114.554 0.048 0.000 2.856 188 T HA 0.085 4.438 4.350 0.006 0.000 0.306 188 T C 1.000 175.746 174.700 0.077 0.000 1.062 188 T CA 0.449 62.616 62.100 0.112 0.000 1.083 188 T CB 0.703 69.704 68.868 0.222 0.000 0.984 188 T HN 0.623 nan 8.240 nan 0.000 0.542 189 T N 1.494 116.098 114.554 0.082 0.000 2.759 189 T HA -0.142 4.211 4.350 0.006 0.000 0.269 189 T C 1.577 176.308 174.700 0.051 0.000 1.042 189 T CA 1.758 63.896 62.100 0.063 0.000 1.140 189 T CB -0.577 68.333 68.868 0.071 0.000 0.864 189 T HN 0.943 nan 8.240 nan 0.000 0.455 190 D N 0.637 121.074 120.400 0.061 0.000 2.363 190 D HA 0.126 4.769 4.640 0.006 0.000 0.226 190 D C 1.581 177.886 176.300 0.009 0.000 1.020 190 D CA 0.833 54.856 54.000 0.037 0.000 0.892 190 D CB -0.892 39.935 40.800 0.046 0.000 0.900 190 D HN 0.471 nan 8.370 nan 0.000 0.531 191 G N 0.647 109.456 108.800 0.015 0.000 2.189 191 G HA2 -0.365 3.599 3.960 0.006 0.000 0.267 191 G HA3 -0.365 3.599 3.960 0.006 0.000 0.267 191 G C 1.222 176.080 174.900 -0.069 0.000 0.975 191 G CA 0.583 45.685 45.100 0.004 0.000 0.644 191 G HN 0.370 nan 8.290 nan 0.000 0.537 192 K N -0.813 119.486 120.400 -0.168 0.000 2.243 192 K HA 0.234 4.558 4.320 0.006 0.000 0.201 192 K C 0.432 176.548 176.600 -0.807 0.000 1.051 192 K CA 0.690 56.683 56.287 -0.490 0.000 0.970 192 K CB 0.133 32.254 32.500 -0.632 0.000 0.755 192 K HN 0.463 nan 8.250 nan 0.000 0.465 193 F N 0.332 120.256 119.950 -0.044 0.000 2.529 193 F HA 0.414 4.944 4.527 0.006 0.000 0.320 193 F C 0.259 175.978 175.800 -0.134 0.000 1.118 193 F CA -1.022 56.927 58.000 -0.085 0.000 0.915 193 F CB 1.389 40.355 39.000 -0.058 0.000 1.161 193 F HN -0.303 nan 8.300 nan 0.000 0.445 194 I N 3.641 124.194 120.570 -0.029 0.000 2.428 194 I HA 0.358 4.531 4.170 0.006 0.000 0.289 194 I C -0.735 175.322 176.117 -0.101 0.000 1.019 194 I CA -0.633 60.580 61.300 -0.147 0.000 1.351 194 I CB 1.128 38.978 38.000 -0.249 0.000 1.412 194 I HN 0.226 nan 8.210 nan 0.000 0.513 195 V N 7.447 127.246 119.914 -0.193 0.000 2.443 195 V HA 0.442 4.566 4.120 0.006 0.000 0.293 195 V C -0.363 175.605 176.094 -0.209 0.000 1.021 195 V CA -0.604 61.521 62.300 -0.292 0.000 0.848 195 V CB 1.348 32.807 31.823 -0.607 0.000 0.998 195 V HN 0.531 nan 8.190 nan 0.000 0.424 196 L N 2.313 123.476 121.223 -0.099 0.000 2.350 196 L HA 0.903 5.246 4.340 0.006 0.000 0.260 196 L C -0.599 176.225 176.870 -0.077 0.000 1.015 196 L CA -0.989 53.860 54.840 0.014 0.000 0.821 196 L CB 1.822 44.004 42.059 0.205 0.000 1.370 196 L HN 0.456 nan 8.230 nan 0.000 0.416 197 Q N 1.695 121.409 119.800 -0.143 0.000 2.267 197 Q HA 0.467 4.811 4.340 0.006 0.000 0.255 197 Q C -1.188 174.740 176.000 -0.120 0.000 0.923 197 Q CA 0.203 55.864 55.803 -0.236 0.000 0.925 197 Q CB 0.872 29.264 28.738 -0.576 0.000 1.195 197 Q HN 0.732 nan 8.270 nan 0.000 0.417 198 N N 1.850 120.535 118.700 -0.025 0.000 2.466 198 N HA 0.786 5.530 4.740 0.006 0.000 0.294 198 N C -1.542 174.061 175.510 0.155 0.000 1.129 198 N CA -0.360 52.724 53.050 0.057 0.000 0.931 198 N CB 1.940 40.476 38.487 0.082 0.000 1.193 198 N HN 0.620 nan 8.380 nan 0.000 0.500 199 A N -0.037 122.888 122.820 0.174 0.000 2.456 199 A HA 0.430 4.754 4.320 0.006 0.000 0.288 199 A C 0.147 177.811 177.584 0.132 0.000 1.042 199 A CA -0.589 51.577 52.037 0.216 0.000 0.738 199 A CB 0.553 19.755 19.000 0.336 0.000 1.266 199 A HN 0.608 nan 8.150 nan 0.000 0.407 200 S N 1.741 117.502 115.700 0.101 0.000 2.603 200 S HA 0.198 4.672 4.470 0.006 0.000 0.232 200 S C -0.495 174.138 174.600 0.055 0.000 1.016 200 S CA 0.482 58.723 58.200 0.069 0.000 0.976 200 S CB -0.417 62.817 63.200 0.055 0.000 0.921 200 S HN 0.623 nan 8.310 nan 0.000 0.516 201 P HA 0.432 nan 4.420 nan 0.000 0.255 201 P C 0.401 177.742 177.300 0.068 0.000 1.248 201 P CA 0.053 63.189 63.100 0.060 0.000 0.807 201 P CB -0.194 31.524 31.700 0.029 0.000 1.150 202 A N 1.353 124.211 122.820 0.063 0.000 2.540 202 A HA 0.343 4.667 4.320 0.006 0.000 0.239 202 A C 0.736 178.388 177.584 0.113 0.000 1.061 202 A CA 0.329 52.409 52.037 0.071 0.000 0.758 202 A CB -0.289 18.745 19.000 0.056 0.000 0.991 202 A HN 0.399 nan 8.150 nan 0.000 0.502 203 T N 0.145 114.782 114.554 0.139 0.000 2.907 203 T HA 0.708 5.062 4.350 0.006 0.000 0.284 203 T C -0.040 174.747 174.700 0.146 0.000 1.004 203 T CA 0.137 62.360 62.100 0.205 0.000 1.063 203 T CB 1.032 70.104 68.868 0.340 0.000 0.992 203 T HN 1.798 nan 8.240 nan 0.000 0.483 204 S N 1.863 117.643 115.700 0.132 0.000 2.615 204 S HA 0.663 5.137 4.470 0.006 0.000 0.269 204 S C -1.181 173.466 174.600 0.079 0.000 1.161 204 S CA -1.148 57.114 58.200 0.102 0.000 0.817 204 S CB 0.791 64.050 63.200 0.099 0.000 1.131 204 S HN 0.799 nan 8.310 nan 0.000 0.467 205 I N 1.376 121.989 120.570 0.071 0.000 2.377 205 I HA 0.580 4.754 4.170 0.006 0.000 0.293 205 I C 0.766 176.907 176.117 0.040 0.000 0.987 205 I CA -0.538 60.779 61.300 0.027 0.000 1.185 205 I CB 1.652 39.673 38.000 0.035 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.969 115.799 108.800 0.050 0.000 2.367 206 G HA2 0.630 4.594 3.960 0.006 0.000 0.314 206 G HA3 0.630 4.594 3.960 0.006 0.000 0.314 206 G C -0.654 174.189 174.900 -0.094 0.000 1.130 206 G CA -0.354 44.801 45.100 0.091 0.000 0.864 206 G HN 0.328 nan 8.290 nan 0.000 0.486 207 I N 2.004 122.375 120.570 -0.332 0.000 2.406 207 I HA 0.319 4.492 4.170 0.006 0.000 0.290 207 I C -0.359 175.596 176.117 -0.270 0.000 0.999 207 I CA -0.968 60.177 61.300 -0.259 0.000 1.124 207 I CB 1.437 39.271 38.000 -0.277 0.000 1.289 207 I HN 0.047 nan 8.210 nan 0.000 0.441 208 V N 5.198 125.094 119.914 -0.030 0.000 2.448 208 V HA 0.277 4.401 4.120 0.006 0.000 0.295 208 V C -0.086 176.092 176.094 0.140 0.000 1.025 208 V CA -0.681 61.646 62.300 0.044 0.000 0.859 208 V CB 2.124 33.988 31.823 0.068 0.000 0.988 208 V HN 0.633 nan 8.190 nan 0.000 0.431 209 D N 4.078 124.563 120.400 0.141 0.000 2.339 209 D HA 0.179 4.823 4.640 0.006 0.000 0.241 209 D C 0.879 177.136 176.300 -0.071 0.000 1.183 209 D CA -0.021 54.028 54.000 0.080 0.000 0.859 209 D CB 1.979 42.867 40.800 0.147 0.000 1.067 209 D HN 0.253 nan 8.370 nan 0.000 0.484 210 V N 4.604 124.404 119.914 -0.190 0.000 2.358 210 V HA -0.220 3.904 4.120 0.006 0.000 0.246 210 V C 2.491 178.519 176.094 -0.110 0.000 1.047 210 V CA 1.971 64.169 62.300 -0.170 0.000 1.035 210 V CB -0.723 30.978 31.823 -0.204 0.000 0.658 210 V HN 0.696 nan 8.190 nan 0.000 0.452 211 A N 0.174 122.913 122.820 -0.134 0.000 1.859 211 A HA -0.281 4.043 4.320 0.006 0.000 0.217 211 A C 2.280 179.834 177.584 -0.050 0.000 1.198 211 A CA 2.275 54.260 52.037 -0.087 0.000 0.629 211 A CB -0.487 18.451 19.000 -0.103 0.000 0.830 211 A HN 0.547 nan 8.150 nan 0.000 0.446 212 K N -1.819 118.558 120.400 -0.039 0.000 2.288 212 K HA 0.145 4.468 4.320 0.006 0.000 0.201 212 K C 1.060 177.661 176.600 0.001 0.000 1.048 212 K CA 0.535 56.818 56.287 -0.007 0.000 0.956 212 K CB -0.201 32.308 32.500 0.016 0.000 0.746 212 K HN 0.788 nan 8.250 nan 0.000 0.461 213 G N 2.578 111.375 108.800 -0.005 0.000 2.198 213 G HA2 -0.195 3.769 3.960 0.006 0.000 0.257 213 G HA3 -0.195 3.769 3.960 0.006 0.000 0.257 213 G C -0.845 174.080 174.900 0.043 0.000 1.042 213 G CA 0.253 45.359 45.100 0.010 0.000 0.791 213 G HN 0.253 nan 8.290 nan 0.000 0.502 214 D N -1.441 118.993 120.400 0.056 0.000 2.575 214 D HA 0.488 5.131 4.640 0.006 0.000 0.236 214 D C -0.339 176.042 176.300 0.135 0.000 1.075 214 D CA -0.623 53.434 54.000 0.094 0.000 0.860 214 D CB 1.035 41.880 40.800 0.076 0.000 1.475 214 D HN 0.119 nan 8.370 nan 0.000 0.474 215 Y N 1.759 122.083 120.300 0.039 0.000 2.359 215 Y HA 0.202 4.755 4.550 0.006 0.000 0.334 215 Y C 0.745 176.670 175.900 0.042 0.000 1.058 215 Y CA 0.055 58.180 58.100 0.041 0.000 1.244 215 Y CB 0.588 39.068 38.460 0.032 0.000 1.187 215 Y HN 0.149 nan 8.280 nan 0.000 0.510 216 V N 4.513 124.215 119.914 -0.354 0.000 2.320 216 V HA 0.003 4.127 4.120 0.006 0.000 0.219 216 V C 0.134 176.071 176.094 -0.260 0.000 1.055 216 V CA 1.237 63.399 62.300 -0.230 0.000 1.054 216 V CB -0.361 31.334 31.823 -0.213 0.000 0.671 216 V HN 0.857 nan 8.190 nan 0.000 0.474 217 E N -0.840 119.128 120.200 -0.386 0.000 2.429 217 E HA 0.256 4.610 4.350 0.006 0.000 0.280 217 E C -2.045 174.470 176.600 -0.140 0.000 1.068 217 E CA -0.880 55.436 56.400 -0.140 0.000 0.837 217 E CB 1.186 30.871 29.700 -0.025 0.000 1.357 217 E HN 0.223 nan 8.360 nan 0.000 0.455 218 D N 0.723 121.170 120.400 0.078 0.000 2.382 218 D HA 0.178 4.821 4.640 0.006 0.000 0.245 218 D C -0.189 176.132 176.300 0.036 0.000 1.120 218 D CA -0.188 53.872 54.000 0.099 0.000 0.890 218 D CB 1.495 42.375 40.800 0.133 0.000 1.201 218 D HN 0.219 nan 8.370 nan 0.000 0.433 219 V N 3.081 123.020 119.914 0.042 0.000 2.276 219 V HA 0.008 4.132 4.120 0.006 0.000 0.249 219 V C 1.791 177.918 176.094 0.056 0.000 1.160 219 V CA -0.033 62.295 62.300 0.046 0.000 1.042 219 V CB -0.147 31.732 31.823 0.092 0.000 1.224 219 V HN 0.704 nan 8.190 nan 0.000 0.496 220 T N 0.846 115.426 114.554 0.043 0.000 2.962 220 T HA -0.129 4.224 4.350 0.006 0.000 0.270 220 T C 1.893 176.615 174.700 0.036 0.000 1.088 220 T CA 1.107 63.234 62.100 0.044 0.000 1.127 220 T CB -0.022 68.866 68.868 0.034 0.000 0.883 220 T HN 0.620 nan 8.240 nan 0.000 0.493 221 A N 1.523 124.358 122.820 0.025 0.000 2.070 221 A HA 0.405 4.729 4.320 0.006 0.000 0.220 221 A C 2.480 180.081 177.584 0.028 0.000 1.159 221 A CA 1.285 53.330 52.037 0.014 0.000 0.656 221 A CB -0.983 18.013 19.000 -0.006 0.000 0.800 221 A HN 0.764 nan 8.150 nan 0.000 0.453 222 A N -0.654 122.197 122.820 0.052 0.000 2.278 222 A HA 0.601 4.925 4.320 0.006 0.000 0.212 222 A C 1.165 178.799 177.584 0.084 0.000 1.213 222 A CA 0.488 52.569 52.037 0.073 0.000 0.840 222 A CB -0.930 18.132 19.000 0.103 0.000 0.866 222 A HN 0.969 nan 8.150 nan 0.000 0.489 223 A N -0.791 122.070 122.820 0.069 0.000 2.540 223 A HA 0.420 4.744 4.320 0.006 0.000 0.239 223 A C 1.659 179.281 177.584 0.064 0.000 1.061 223 A CA 0.697 52.777 52.037 0.071 0.000 0.758 223 A CB -0.601 18.429 19.000 0.050 0.000 0.991 223 A HN 1.969 nan 8.150 nan 0.000 0.502 224 G N 0.581 109.427 108.800 0.076 0.000 2.162 224 G HA2 -0.258 3.705 3.960 0.006 0.000 0.260 224 G HA3 -0.258 3.705 3.960 0.006 0.000 0.260 224 G C 0.344 175.292 174.900 0.080 0.000 0.976 224 G CA 0.399 45.532 45.100 0.055 0.000 0.655 224 G HN 1.218 nan 8.290 nan 0.000 0.533 225 c N -0.798 117.884 118.600 0.135 0.000 2.531 225 c HA 0.922 5.496 4.570 0.006 0.000 0.369 225 c C 0.135 174.432 174.090 0.346 0.000 1.258 225 c CA -0.901 55.534 56.329 0.176 0.000 1.876 225 c CB 1.649 44.234 42.510 0.126 0.000 2.256 225 c HN 0.513 nan 8.230 nan 0.000 0.510 226 W N 1.145 122.458 121.300 0.022 0.000 3.439 226 W HA 0.481 5.177 4.660 0.060 0.000 0.323 226 W C -0.544 175.995 176.519 0.032 0.000 1.174 226 W CA 0.202 57.559 57.345 0.021 0.000 1.224 226 W CB 1.731 31.190 29.460 -0.002 0.000 1.348 226 W HN 1.228 nan 8.180 nan 0.000 0.498 227 S N 1.835 117.259 115.700 -0.460 0.000 3.656 227 S HA -0.165 4.308 4.470 0.006 0.000 0.764 227 S C -1.875 172.654 174.600 -0.117 0.000 1.134 227 S CA -0.319 57.666 58.200 -0.359 0.000 1.138 227 S CB -1.117 61.963 63.200 -0.200 0.000 0.596 227 S HN 0.889 nan 8.310 nan 0.000 0.459 228 V N 2.098 121.958 119.914 -0.090 0.000 2.444 228 V HA 0.683 4.807 4.120 0.006 0.000 0.294 228 V C -0.184 175.925 176.094 0.025 0.000 1.022 228 V CA -0.503 61.765 62.300 -0.054 0.000 0.850 228 V CB 1.300 32.991 31.823 -0.219 0.000 0.992 228 V HN 0.789 nan 8.190 nan 0.000 0.426 229 I N 7.452 128.082 120.570 0.100 0.000 2.405 229 I HA 0.418 4.592 4.170 0.006 0.000 0.280 229 I C -2.471 173.684 176.117 0.062 0.000 1.027 229 I CA -1.800 59.559 61.300 0.098 0.000 1.161 229 I CB 1.702 39.797 38.000 0.157 0.000 1.300 229 I HN 0.429 nan 8.210 nan 0.000 0.463 230 P HA 0.124 nan 4.420 nan 0.000 0.272 230 P C -0.968 176.294 177.300 -0.064 0.000 1.223 230 P CA -0.415 62.713 63.100 0.047 0.000 0.784 230 P CB 0.455 32.182 31.700 0.045 0.000 0.923 231 Q N 3.420 123.145 119.800 -0.126 0.000 2.390 231 Q HA 0.176 4.520 4.340 0.006 0.000 0.249 231 Q C -1.731 174.324 176.000 0.092 0.000 0.996 231 Q CA -1.570 54.093 55.803 -0.235 0.000 0.899 231 Q CB 0.746 29.250 28.738 -0.390 0.000 1.216 231 Q HN 0.345 nan 8.270 nan 0.000 0.465 232 P HA -0.123 nan 4.420 nan 0.000 0.234 232 P C 0.418 177.811 177.300 0.155 0.000 1.167 232 P CA 0.885 64.083 63.100 0.164 0.000 0.763 232 P CB 0.234 32.028 31.700 0.156 0.000 0.835 233 N N -0.930 117.901 118.700 0.218 0.000 2.280 233 N HA 0.020 4.764 4.740 0.006 0.000 0.192 233 N C 0.251 175.834 175.510 0.121 0.000 1.109 233 N CA 0.159 53.301 53.050 0.154 0.000 0.855 233 N CB 0.119 38.702 38.487 0.160 0.000 0.974 233 N HN 0.071 nan 8.380 nan 0.000 0.482 234 R N -0.041 120.527 120.500 0.113 0.000 2.725 234 R HA 0.334 4.678 4.340 0.006 0.000 0.277 234 R C -1.954 174.390 176.300 0.073 0.000 0.987 234 R CA -1.577 54.570 56.100 0.079 0.000 0.901 234 R CB 2.310 32.649 30.300 0.065 0.000 1.207 234 R HN -0.104 nan 8.270 nan 0.000 0.463 235 P HA -0.118 nan 4.420 nan 0.000 0.217 235 P C -0.155 177.213 177.300 0.113 0.000 1.151 235 P CA 1.288 64.437 63.100 0.081 0.000 0.828 235 P CB 0.296 32.041 31.700 0.074 0.000 0.788 236 R N -1.753 118.812 120.500 0.109 0.000 2.583 236 R HA 0.540 4.884 4.340 0.006 0.000 0.282 236 R C -0.807 175.543 176.300 0.083 0.000 1.288 236 R CA -0.297 55.893 56.100 0.149 0.000 1.415 236 R CB -0.153 30.262 30.300 0.191 0.000 1.331 236 R HN -0.220 nan 8.270 nan 0.000 0.719 237 S N 1.286 117.024 115.700 0.063 0.000 2.542 237 S HA 0.830 5.304 4.470 0.006 0.000 0.293 237 S C -0.935 173.676 174.600 0.019 0.000 1.089 237 S CA -0.667 57.493 58.200 -0.066 0.000 0.961 237 S CB 1.298 64.439 63.200 -0.099 0.000 1.062 237 S HN 0.414 nan 8.310 nan 0.000 0.483 238 F N -0.794 119.089 119.950 -0.112 0.000 2.686 238 F HA 0.789 5.319 4.527 0.006 0.000 0.311 238 F C -1.295 174.428 175.800 -0.128 0.000 1.128 238 F CA -1.350 56.570 58.000 -0.133 0.000 0.946 238 F CB 1.000 39.948 39.000 -0.087 0.000 1.336 238 F HN 0.388 nan 8.300 nan 0.000 0.457 239 M N 1.207 120.859 119.600 0.085 0.000 2.716 239 M HA 0.675 5.159 4.480 0.006 0.000 0.307 239 M C -0.814 175.589 176.300 0.171 0.000 1.223 239 M CA -0.789 54.533 55.300 0.038 0.000 0.871 239 M CB 2.542 35.131 32.600 -0.018 0.000 1.739 239 M HN 0.841 nan 8.290 nan 0.000 0.475 240 T N 0.922 115.546 114.554 0.116 0.000 2.903 240 T HA 0.708 5.062 4.350 0.006 0.000 0.299 240 T C -1.390 173.357 174.700 0.077 0.000 1.093 240 T CA -0.636 61.533 62.100 0.114 0.000 1.002 240 T CB 1.107 70.055 68.868 0.133 0.000 1.127 240 T HN 0.535 nan 8.240 nan 0.000 0.488 241 I N 3.130 123.749 120.570 0.082 0.000 2.342 241 I HA 0.394 4.567 4.170 0.006 0.000 0.291 241 I C 0.197 176.373 176.117 0.098 0.000 1.010 241 I CA -0.613 60.727 61.300 0.065 0.000 1.308 241 I CB 0.786 38.807 38.000 0.034 0.000 1.400 241 I HN 0.566 nan 8.210 nan 0.000 0.488 242 c N 3.516 122.149 118.600 0.055 0.000 2.401 242 c HA 0.418 4.992 4.570 0.006 0.000 0.356 242 c C 1.862 175.937 174.090 -0.026 0.000 1.192 242 c CA -0.515 55.830 56.329 0.027 0.000 2.028 242 c CB 1.298 43.808 42.510 0.001 0.000 2.344 242 c HN 0.995 nan 8.230 nan 0.000 0.525 243 G N 0.693 109.472 108.800 -0.035 0.000 2.535 243 G HA2 -0.163 3.801 3.960 0.006 0.000 0.218 243 G HA3 -0.163 3.801 3.960 0.006 0.000 0.218 243 G C 0.916 175.726 174.900 -0.150 0.000 1.122 243 G CA 1.193 46.246 45.100 -0.079 0.000 0.769 243 G HN 0.930 nan 8.290 nan 0.000 0.549 244 D N -0.572 119.734 120.400 -0.156 0.000 2.349 244 D HA 0.158 4.802 4.640 0.006 0.000 0.224 244 D C 1.709 177.805 176.300 -0.341 0.000 1.029 244 D CA 0.642 54.522 54.000 -0.199 0.000 0.879 244 D CB -0.537 40.182 40.800 -0.134 0.000 0.906 244 D HN 0.440 nan 8.370 nan 0.000 0.528 245 G N -0.812 107.692 108.800 -0.494 0.000 2.157 245 G HA2 -0.132 3.832 3.960 0.006 0.000 0.248 245 G HA3 -0.132 3.832 3.960 0.006 0.000 0.248 245 G C 0.535 175.107 174.900 -0.546 0.000 0.979 245 G CA 0.117 44.601 45.100 -1.026 0.000 0.650 245 G HN 0.830 nan 8.290 nan 0.000 0.529 246 G N -1.088 107.568 108.800 -0.240 0.000 2.820 246 G HA2 0.764 4.728 3.960 0.006 0.000 0.291 246 G HA3 0.764 4.728 3.960 0.006 0.000 0.291 246 G C -0.450 174.433 174.900 -0.027 0.000 1.323 246 G CA -1.125 43.918 45.100 -0.095 0.000 1.055 246 G HN 0.651 nan 8.290 nan 0.000 0.520 247 L N -0.038 121.185 121.223 -0.001 0.000 2.346 247 L HA 0.490 4.834 4.340 0.006 0.000 0.276 247 L C -0.846 176.025 176.870 0.002 0.000 1.006 247 L CA -0.863 53.986 54.840 0.014 0.000 0.817 247 L CB 1.993 44.078 42.059 0.043 0.000 1.272 247 L HN 0.335 nan 8.230 nan 0.000 0.421 248 L N 2.351 123.573 121.223 -0.001 0.000 2.282 248 L HA 0.525 4.869 4.340 0.006 0.000 0.288 248 L C -0.213 176.618 176.870 -0.065 0.000 1.033 248 L CA 0.437 55.261 54.840 -0.027 0.000 0.807 248 L CB 1.640 43.691 42.059 -0.014 0.000 1.209 248 L HN 0.490 nan 8.230 nan 0.000 0.423 249 T N 6.405 120.895 114.554 -0.106 0.000 2.795 249 T HA 0.589 4.943 4.350 0.006 0.000 0.282 249 T C -0.339 174.190 174.700 -0.285 0.000 0.980 249 T CA -0.256 61.729 62.100 -0.192 0.000 1.012 249 T CB 0.845 69.632 68.868 -0.136 0.000 0.936 249 T HN 0.323 nan 8.240 nan 0.000 0.457 250 I N 4.056 124.303 120.570 -0.539 0.000 2.406 250 I HA 0.369 4.543 4.170 0.006 0.000 0.290 250 I C -0.324 175.427 176.117 -0.609 0.000 0.999 250 I CA -0.905 60.019 61.300 -0.627 0.000 1.124 250 I CB 1.759 39.173 38.000 -0.976 0.000 1.289 250 I HN 0.548 nan 8.210 nan 0.000 0.441 251 N N 7.540 126.037 118.700 -0.339 0.000 2.446 251 N HA 0.475 5.219 4.740 0.006 0.000 0.265 251 N C -0.553 174.850 175.510 -0.178 0.000 0.975 251 N CA -0.487 52.428 53.050 -0.225 0.000 0.928 251 N CB 2.470 40.874 38.487 -0.137 0.000 1.160 251 N HN 0.430 nan 8.380 nan 0.000 0.495 252 L N 0.755 121.886 121.223 -0.154 0.000 2.399 252 L HA 0.488 4.832 4.340 0.006 0.000 0.266 252 L C 1.539 178.339 176.870 -0.117 0.000 1.114 252 L CA -0.697 54.042 54.840 -0.169 0.000 0.804 252 L CB 0.753 42.653 42.059 -0.265 0.000 1.146 252 L HN 0.434 nan 8.230 nan 0.000 0.451 253 G N 0.239 108.966 108.800 -0.121 0.000 2.563 253 G HA2 0.155 4.118 3.960 0.006 0.000 0.283 253 G HA3 0.155 4.118 3.960 0.006 0.000 0.283 253 G C 0.432 175.324 174.900 -0.012 0.000 1.309 253 G CA -0.379 44.690 45.100 -0.053 0.000 1.022 253 G HN 0.793 nan 8.290 nan 0.000 0.501 254 E N -0.227 120.011 120.200 0.063 0.000 2.333 254 E HA -0.125 4.229 4.350 0.006 0.000 0.198 254 E C 1.246 177.993 176.600 0.244 0.000 1.007 254 E CA 1.090 57.590 56.400 0.166 0.000 0.845 254 E CB 0.195 29.959 29.700 0.107 0.000 0.766 254 E HN 0.607 nan 8.360 nan 0.000 0.507 255 D N -1.126 119.339 120.400 0.108 0.000 2.339 255 D HA 0.034 4.677 4.640 0.006 0.000 0.217 255 D C 1.283 177.573 176.300 -0.017 0.000 1.050 255 D CA 0.659 54.720 54.000 0.101 0.000 0.856 255 D CB 0.268 41.088 40.800 0.033 0.000 0.922 255 D HN 0.149 nan 8.370 nan 0.000 0.518 256 G N 0.247 108.823 108.800 -0.373 0.000 2.179 256 G HA2 -0.312 3.651 3.960 0.006 0.000 0.260 256 G HA3 -0.312 3.651 3.960 0.006 0.000 0.260 256 G C 0.223 174.856 174.900 -0.446 0.000 0.977 256 G CA 0.287 44.840 45.100 -0.912 0.000 0.641 256 G HN 0.468 nan 8.290 nan 0.000 0.533 257 K N -0.013 120.239 120.400 -0.248 0.000 2.098 257 K HA 0.561 4.884 4.320 0.006 0.000 0.257 257 K C 0.651 177.161 176.600 -0.150 0.000 0.999 257 K CA -0.751 55.439 56.287 -0.162 0.000 0.924 257 K CB 1.782 34.224 32.500 -0.097 0.000 1.028 257 K HN 0.004 nan 8.250 nan 0.000 0.466 258 V N 2.651 122.497 119.914 -0.113 0.000 2.485 258 V HA -0.052 4.071 4.120 0.006 0.000 0.287 258 V C 0.992 177.032 176.094 -0.092 0.000 1.022 258 V CA 0.533 62.768 62.300 -0.108 0.000 1.067 258 V CB 0.485 32.256 31.823 -0.087 0.000 0.967 258 V HN 0.994 nan 8.190 nan 0.000 0.479 259 A N 4.541 127.303 122.820 -0.097 0.000 1.956 259 A HA 0.345 4.669 4.320 0.006 0.000 0.212 259 A C 1.039 178.583 177.584 -0.066 0.000 1.188 259 A CA 0.926 52.921 52.037 -0.071 0.000 0.675 259 A CB 0.138 19.101 19.000 -0.063 0.000 0.845 259 A HN 0.995 nan 8.150 nan 0.000 0.455 260 S N -1.546 114.103 115.700 -0.084 0.000 2.615 260 S HA 0.595 5.068 4.470 0.006 0.000 0.269 260 S C -1.088 173.450 174.600 -0.104 0.000 1.161 260 S CA -0.341 57.813 58.200 -0.077 0.000 0.817 260 S CB 1.121 64.284 63.200 -0.061 0.000 1.131 260 S HN 0.849 nan 8.310 nan 0.000 0.467 261 Q N -0.329 119.419 119.800 -0.088 0.000 2.534 261 Q HA 0.801 5.145 4.340 0.006 0.000 0.290 261 Q C -1.560 174.397 176.000 -0.072 0.000 0.991 261 Q CA -0.988 54.754 55.803 -0.102 0.000 0.783 261 Q CB 1.826 30.506 28.738 -0.098 0.000 1.470 261 Q HN 1.217 nan 8.270 nan 0.000 0.406 262 S N -0.285 115.372 115.700 -0.071 0.000 2.570 262 S HA 0.771 5.245 4.470 0.006 0.000 0.270 262 S C -1.358 173.218 174.600 -0.039 0.000 1.149 262 S CA -0.920 57.253 58.200 -0.044 0.000 0.837 262 S CB 2.336 65.518 63.200 -0.031 0.000 1.124 262 S HN 0.670 nan 8.310 nan 0.000 0.465 263 R N 1.195 121.680 120.500 -0.025 0.000 2.480 263 R HA 0.786 5.130 4.340 0.006 0.000 0.306 263 R C 0.244 176.540 176.300 -0.008 0.000 0.958 263 R CA 0.024 56.112 56.100 -0.020 0.000 0.861 263 R CB 1.013 31.299 30.300 -0.023 0.000 1.171 263 R HN 1.327 nan 8.270 nan 0.000 0.445 264 S N 1.875 117.576 115.700 0.001 0.000 2.617 264 S HA 0.310 4.784 4.470 0.006 0.000 0.259 264 S C 0.364 174.965 174.600 0.002 0.000 1.301 264 S CA -0.278 57.932 58.200 0.016 0.000 0.984 264 S CB 0.672 63.895 63.200 0.039 0.000 0.954 264 S HN 0.942 nan 8.310 nan 0.000 0.572 265 K N 0.042 120.448 120.400 0.011 0.000 2.149 265 K HA 0.250 4.573 4.320 0.006 0.000 0.245 265 K C 0.201 176.791 176.600 -0.017 0.000 1.024 265 K CA -0.624 55.662 56.287 -0.002 0.000 0.899 265 K CB -0.469 32.038 32.500 0.012 0.000 1.038 265 K HN 0.879 nan 8.250 nan 0.000 0.496 266 Q N 0.096 119.868 119.800 -0.046 0.000 2.263 266 Q HA 0.015 4.359 4.340 0.006 0.000 0.289 266 Q C 0.871 176.844 176.000 -0.044 0.000 1.061 266 Q CA 0.274 56.018 55.803 -0.098 0.000 0.927 266 Q CB 0.339 29.001 28.738 -0.126 0.000 1.154 266 Q HN 0.767 nan 8.270 nan 0.000 0.378 267 M N 5.232 124.801 119.600 -0.053 0.000 2.412 267 M HA 0.154 4.637 4.480 0.006 0.000 0.263 267 M C -0.592 175.726 176.300 0.030 0.000 1.122 267 M CA 0.741 56.090 55.300 0.081 0.000 1.179 267 M CB 0.542 33.235 32.600 0.155 0.000 1.335 267 M HN 0.602 nan 8.290 nan 0.000 0.465 268 F N -1.583 118.169 119.950 -0.331 0.000 2.613 268 F HA 0.616 5.144 4.527 0.001 0.000 0.314 268 F C -0.668 174.971 175.800 -0.269 0.000 1.075 268 F CA -1.332 56.347 58.000 -0.534 0.000 0.945 268 F CB 1.024 39.412 39.000 -1.020 0.000 1.310 268 F HN -0.242 nan 8.300 nan 0.000 0.467 269 S N 1.738 117.339 115.700 -0.165 0.000 2.448 269 S HA 0.295 4.768 4.470 0.006 0.000 0.279 269 S C 0.764 175.278 174.600 -0.143 0.000 1.195 269 S CA -0.560 57.529 58.200 -0.184 0.000 1.051 269 S CB 0.798 63.974 63.200 -0.040 0.000 0.948 269 S HN 0.636 nan 8.310 nan 0.000 0.493 270 V N 5.607 125.325 119.914 -0.326 0.000 2.343 270 V HA -0.131 3.993 4.120 0.006 0.000 0.247 270 V C 2.979 179.014 176.094 -0.099 0.000 1.051 270 V CA 2.502 64.702 62.300 -0.168 0.000 1.036 270 V CB -1.380 30.300 31.823 -0.239 0.000 0.654 270 V HN 0.938 nan 8.190 nan 0.000 0.451 271 K N -0.402 119.938 120.400 -0.099 0.000 2.031 271 K HA -0.186 4.137 4.320 0.006 0.000 0.205 271 K C 1.747 178.333 176.600 -0.024 0.000 1.049 271 K CA 1.849 58.094 56.287 -0.070 0.000 0.939 271 K CB -0.556 31.906 32.500 -0.063 0.000 0.717 271 K HN 0.591 nan 8.250 nan 0.000 0.438 272 D N -0.805 119.599 120.400 0.007 0.000 2.388 272 D HA 0.080 4.723 4.640 0.006 0.000 0.208 272 D C -0.307 176.098 176.300 0.176 0.000 1.035 272 D CA 0.486 54.519 54.000 0.056 0.000 0.875 272 D CB 0.757 41.570 40.800 0.021 0.000 0.984 272 D HN 0.430 nan 8.370 nan 0.000 0.508 273 D N 0.283 120.791 120.400 0.180 0.000 3.118 273 D HA 0.128 4.772 4.640 0.006 0.000 0.286 273 D C -2.727 173.636 176.300 0.105 0.000 1.255 273 D CA -1.517 52.650 54.000 0.279 0.000 0.748 273 D CB 1.144 42.157 40.800 0.355 0.000 1.332 273 D HN -0.123 nan 8.370 nan 0.000 0.575 274 P HA 0.161 nan 4.420 nan 0.000 0.268 274 P C 0.387 177.411 177.300 -0.460 0.000 1.204 274 P CA -0.223 62.676 63.100 -0.334 0.000 0.768 274 P CB 0.702 31.912 31.700 -0.817 0.000 0.842 275 I N -0.746 119.403 120.570 -0.702 0.000 2.577 275 I HA 0.434 4.608 4.170 0.006 0.000 0.300 275 I C 0.101 176.066 176.117 -0.253 0.000 0.990 275 I CA -1.060 59.952 61.300 -0.481 0.000 1.283 275 I CB 0.274 37.800 38.000 -0.790 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.700 123.664 119.950 0.023 0.000 2.518 276 F HA 0.201 4.733 4.527 0.010 0.000 0.359 276 F C 1.559 177.417 175.800 0.097 0.000 1.118 276 F CA -0.263 57.795 58.000 0.096 0.000 1.287 276 F CB 0.712 39.784 39.000 0.121 0.000 1.132 276 F HN 0.535 nan 8.300 nan 0.000 0.587 277 I N 0.306 121.025 120.570 0.249 0.000 2.676 277 I HA 0.141 4.315 4.170 0.006 0.000 0.259 277 I C 1.079 177.420 176.117 0.373 0.000 1.194 277 I CA 0.201 61.633 61.300 0.220 0.000 1.473 277 I CB -0.659 37.406 38.000 0.108 0.000 1.096 277 I HN 0.434 nan 8.210 nan 0.000 0.443 278 A N 4.355 127.399 122.820 0.373 0.000 2.484 278 A HA 0.390 4.714 4.320 0.006 0.000 0.268 278 A C -2.223 175.480 177.584 0.198 0.000 1.114 278 A CA -1.051 51.167 52.037 0.302 0.000 0.780 278 A CB -0.749 18.421 19.000 0.284 0.000 1.061 278 A HN 0.257 nan 8.150 nan 0.000 0.505 279 P HA 0.377 nan 4.420 nan 0.000 0.281 279 P C -0.598 176.614 177.300 -0.146 0.000 1.249 279 P CA -0.305 62.627 63.100 -0.280 0.000 0.810 279 P CB 1.437 33.011 31.700 -0.209 0.000 1.008 280 A N 3.398 126.102 122.820 -0.192 0.000 2.478 280 A HA 0.385 4.709 4.320 0.006 0.000 0.327 280 A C -0.445 177.157 177.584 0.029 0.000 1.431 280 A CA -0.469 51.557 52.037 -0.019 0.000 1.014 280 A CB -0.730 18.289 19.000 0.032 0.000 1.143 280 A HN 0.500 nan 8.150 nan 0.000 0.532 281 L N 2.542 123.789 121.223 0.040 0.000 2.264 281 L HA 0.489 4.833 4.340 0.006 0.000 0.289 281 L C -0.312 176.617 176.870 0.098 0.000 1.044 281 L CA 0.016 54.899 54.840 0.072 0.000 0.807 281 L CB 0.957 43.066 42.059 0.083 0.000 1.192 281 L HN 0.659 nan 8.230 nan 0.000 0.425 282 D N 2.318 122.778 120.400 0.098 0.000 2.487 282 D HA 0.187 4.830 4.640 0.006 0.000 0.262 282 D C 0.677 177.015 176.300 0.064 0.000 1.130 282 D CA -0.386 53.649 54.000 0.059 0.000 1.038 282 D CB 1.615 42.434 40.800 0.032 0.000 1.142 282 D HN 0.555 nan 8.370 nan 0.000 0.575 283 K N -0.558 119.853 120.400 0.018 0.000 2.147 283 K HA -0.133 4.191 4.320 0.006 0.000 0.205 283 K C 0.461 177.064 176.600 0.005 0.000 1.049 283 K CA 1.642 57.956 56.287 0.045 0.000 0.936 283 K CB 0.202 32.710 32.500 0.015 0.000 0.722 283 K HN 0.399 nan 8.250 nan 0.000 0.446 284 D N -0.743 119.492 120.400 -0.275 0.000 2.539 284 D HA 0.029 4.673 4.640 0.006 0.000 0.232 284 D C -0.500 174.956 176.300 -1.407 0.000 1.256 284 D CA -0.319 53.241 54.000 -0.734 0.000 0.810 284 D CB 0.185 40.784 40.800 -0.336 0.000 1.090 284 D HN 0.263 nan 8.370 nan 0.000 0.519 285 K N -0.821 118.985 120.400 -0.990 0.000 2.575 285 K HA 0.772 5.096 4.320 0.006 0.000 0.279 285 K C -1.891 174.601 176.600 -0.179 0.000 0.969 285 K CA -1.087 54.809 56.287 -0.651 0.000 0.868 285 K CB 2.019 34.281 32.500 -0.395 0.000 1.457 285 K HN -0.048 nan 8.250 nan 0.000 0.426 286 A N 1.873 124.658 122.820 -0.058 0.000 2.414 286 A HA 0.592 4.916 4.320 0.006 0.000 0.306 286 A C -1.357 175.982 177.584 -0.410 0.000 1.054 286 A CA -0.796 51.154 52.037 -0.144 0.000 0.724 286 A CB 0.918 19.924 19.000 0.011 0.000 1.267 286 A HN 0.746 nan 8.150 nan 0.000 0.418 287 H N 0.542 119.464 119.070 -0.247 0.000 2.529 287 H HA 0.660 5.219 4.556 0.006 0.000 0.348 287 H C -1.573 173.458 175.328 -0.496 0.000 1.152 287 H CA -0.153 55.804 56.048 -0.151 0.000 1.202 287 H CB 1.653 31.413 29.762 -0.004 0.000 1.562 287 H HN 0.538 nan 8.280 nan 0.000 0.515 288 F N 0.511 120.586 119.950 0.207 0.000 2.565 288 F HA 0.290 4.820 4.527 0.006 0.000 0.313 288 F C 0.192 176.057 175.800 0.108 0.000 1.091 288 F CA -1.117 56.962 58.000 0.132 0.000 0.915 288 F CB 1.885 40.928 39.000 0.071 0.000 1.208 288 F HN 0.271 nan 8.300 nan 0.000 0.453 289 V N -0.128 119.939 119.914 0.254 0.000 2.713 289 V HA 0.881 5.005 4.120 0.006 0.000 0.307 289 V C -0.121 176.186 176.094 0.356 0.000 1.052 289 V CA -0.603 61.804 62.300 0.179 0.000 0.967 289 V CB 1.370 33.197 31.823 0.007 0.000 1.019 289 V HN 0.858 nan 8.190 nan 0.000 0.459 290 S N 2.343 118.229 115.700 0.309 0.000 2.718 290 S HA 0.481 4.954 4.470 0.006 0.000 0.300 290 S C 0.563 175.381 174.600 0.363 0.000 1.117 290 S CA -0.571 57.815 58.200 0.310 0.000 1.002 290 S CB 1.002 64.383 63.200 0.302 0.000 1.092 290 S HN 0.719 nan 8.310 nan 0.000 0.542 291 Y N -0.412 119.779 120.300 -0.182 0.000 2.315 291 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 291 Y C 0.994 176.658 175.900 -0.393 0.000 1.154 291 Y CA 1.221 59.088 58.100 -0.387 0.000 1.229 291 Y CB -0.221 37.721 38.460 -0.864 0.000 0.980 291 Y HN 0.718 nan 8.280 nan 0.000 0.540 292 Y N -1.080 119.348 120.300 0.214 0.000 2.524 292 Y HA 0.321 4.876 4.550 0.008 0.000 0.266 292 Y C 1.442 177.393 175.900 0.085 0.000 1.180 292 Y CA 0.045 58.218 58.100 0.121 0.000 1.244 292 Y CB 0.720 39.241 38.460 0.102 0.000 1.125 292 Y HN 0.090 nan 8.280 nan 0.000 0.524 293 G N 0.647 109.546 108.800 0.166 0.000 2.149 293 G HA2 -0.260 3.704 3.960 0.006 0.000 0.235 293 G HA3 -0.260 3.704 3.960 0.006 0.000 0.235 293 G C -0.290 174.619 174.900 0.015 0.000 1.018 293 G CA -0.331 44.808 45.100 0.064 0.000 0.728 293 G HN 0.287 nan 8.290 nan 0.000 0.508 294 N N -0.850 117.874 118.700 0.041 0.000 2.482 294 N HA 0.667 5.410 4.740 0.006 0.000 0.279 294 N C 0.012 175.367 175.510 -0.257 0.000 1.182 294 N CA -0.230 52.749 53.050 -0.119 0.000 0.969 294 N CB 1.920 40.379 38.487 -0.046 0.000 1.201 294 N HN 0.143 nan 8.380 nan 0.000 0.523 295 V N 1.571 121.107 119.914 -0.631 0.000 2.540 295 V HA 0.444 4.568 4.120 0.006 0.000 0.302 295 V C -1.090 174.672 176.094 -0.555 0.000 1.035 295 V CA -0.661 61.242 62.300 -0.662 0.000 0.873 295 V CB 0.859 31.818 31.823 -1.440 0.000 0.992 295 V HN 0.497 nan 8.190 nan 0.000 0.428 296 Y N 1.319 121.638 120.300 0.031 0.000 2.524 296 Y HA 0.737 5.292 4.550 0.009 0.000 0.344 296 Y C 0.423 176.507 175.900 0.308 0.000 1.012 296 Y CA -0.529 57.683 58.100 0.187 0.000 1.068 296 Y CB 2.458 41.031 38.460 0.189 0.000 1.249 296 Y HN 0.582 nan 8.280 nan 0.000 0.468 297 S N 0.729 116.693 115.700 0.439 0.000 2.569 297 S HA 0.877 5.351 4.470 0.006 0.000 0.280 297 S C -1.514 173.259 174.600 0.287 0.000 1.111 297 S CA -0.594 57.786 58.200 0.300 0.000 0.887 297 S CB 1.098 64.400 63.200 0.170 0.000 1.095 297 S HN 0.753 nan 8.310 nan 0.000 0.476 298 A N 2.769 125.746 122.820 0.262 0.000 2.311 298 A HA 0.557 4.881 4.320 0.006 0.000 0.306 298 A C -1.075 176.620 177.584 0.185 0.000 1.189 298 A CA -0.576 51.627 52.037 0.277 0.000 0.791 298 A CB 0.758 20.002 19.000 0.406 0.000 1.172 298 A HN 0.698 nan 8.150 nan 0.000 0.481 299 D N 2.984 123.448 120.400 0.106 0.000 2.329 299 D HA 0.423 5.067 4.640 0.006 0.000 0.232 299 D C -0.534 175.787 176.300 0.036 0.000 1.088 299 D CA -0.284 53.689 54.000 -0.045 0.000 0.835 299 D CB 0.596 41.373 40.800 -0.039 0.000 1.078 299 D HN 0.414 nan 8.370 nan 0.000 0.495 300 F N 1.669 121.636 119.950 0.028 0.000 2.855 300 F HA 0.225 4.756 4.527 0.007 0.000 0.317 300 F C 1.557 177.368 175.800 0.019 0.000 1.169 300 F CA -0.681 57.335 58.000 0.026 0.000 1.299 300 F CB -0.268 38.751 39.000 0.032 0.000 0.962 300 F HN 0.164 nan 8.300 nan 0.000 0.506 301 S N -0.527 115.113 115.700 -0.100 0.000 2.406 301 S HA 0.226 4.699 4.470 0.006 0.000 0.228 301 S C 1.252 175.862 174.600 0.016 0.000 1.020 301 S CA 0.487 58.651 58.200 -0.060 0.000 0.965 301 S CB -0.678 62.468 63.200 -0.090 0.000 0.798 301 S HN 0.509 nan 8.310 nan 0.000 0.488 302 G N 0.556 109.376 108.800 0.033 0.000 2.568 302 G HA2 0.419 4.382 3.960 0.006 0.000 0.293 302 G HA3 0.419 4.382 3.960 0.006 0.000 0.293 302 G C -0.197 174.736 174.900 0.054 0.000 1.347 302 G CA -0.227 44.895 45.100 0.037 0.000 1.039 302 G HN 0.091 nan 8.290 nan 0.000 0.523 303 D N 0.203 120.626 120.400 0.038 0.000 2.123 303 D HA 0.150 4.794 4.640 0.006 0.000 0.196 303 D C 1.499 177.823 176.300 0.039 0.000 0.992 303 D CA 1.941 55.961 54.000 0.033 0.000 0.833 303 D CB 0.059 40.871 40.800 0.021 0.000 0.954 303 D HN 0.636 nan 8.370 nan 0.000 0.455 304 E N -0.449 119.777 120.200 0.044 0.000 2.336 304 E HA 0.563 4.917 4.350 0.006 0.000 0.267 304 E C -0.739 175.906 176.600 0.074 0.000 0.906 304 E CA -0.776 55.652 56.400 0.047 0.000 0.781 304 E CB 1.459 31.177 29.700 0.030 0.000 1.261 304 E HN -0.082 nan 8.360 nan 0.000 0.436 305 V N 2.507 122.472 119.914 0.085 0.000 2.572 305 V HA 0.256 4.380 4.120 0.006 0.000 0.291 305 V C 0.209 176.362 176.094 0.098 0.000 1.039 305 V CA -0.161 62.214 62.300 0.125 0.000 1.055 305 V CB 0.635 32.539 31.823 0.137 0.000 0.969 305 V HN 0.675 nan 8.190 nan 0.000 0.482 306 K N 3.926 124.386 120.400 0.101 0.000 2.235 306 K HA 0.637 4.961 4.320 0.006 0.000 0.266 306 K C -0.619 176.049 176.600 0.113 0.000 0.980 306 K CA -0.532 55.807 56.287 0.086 0.000 0.849 306 K CB 2.008 34.547 32.500 0.064 0.000 1.098 306 K HN 0.631 nan 8.250 nan 0.000 0.445 307 V N -0.409 119.576 119.914 0.119 0.000 2.769 307 V HA 0.662 4.785 4.120 0.006 0.000 0.312 307 V C -0.762 175.436 176.094 0.173 0.000 1.058 307 V CA -0.677 61.720 62.300 0.162 0.000 0.952 307 V CB 1.703 33.622 31.823 0.159 0.000 1.019 307 V HN 0.928 nan 8.190 nan 0.000 0.445 308 D N 0.704 121.242 120.400 0.231 0.000 2.665 308 D HA 0.805 5.449 4.640 0.006 0.000 0.287 308 D C -0.104 176.372 176.300 0.294 0.000 1.266 308 D CA 0.154 54.291 54.000 0.228 0.000 0.830 308 D CB 1.217 42.123 40.800 0.176 0.000 1.356 308 D HN 1.967 nan 8.370 nan 0.000 0.437 309 G N -0.658 108.260 108.800 0.197 0.000 2.440 309 G HA2 0.300 4.264 3.960 0.006 0.000 0.684 309 G HA3 0.300 4.264 3.960 0.006 0.000 0.684 309 G C -3.116 171.762 174.900 -0.037 0.000 1.309 309 G CA -0.578 44.501 45.100 -0.035 0.000 0.931 309 G HN 0.684 nan 8.290 nan 0.000 0.612 310 P HA 0.567 nan 4.420 nan 0.000 0.284 310 P C -0.372 176.874 177.300 -0.089 0.000 1.258 310 P CA -0.524 62.240 63.100 -0.560 0.000 0.824 310 P CB 0.808 32.233 31.700 -0.459 0.000 1.038 311 W N 0.208 121.392 121.300 -0.192 0.000 2.706 311 W HA 0.581 5.247 4.660 0.009 0.000 0.346 311 W C -1.029 175.459 176.519 -0.050 0.000 1.071 311 W CA -1.171 56.125 57.345 -0.080 0.000 1.206 311 W CB 0.823 30.257 29.460 -0.043 0.000 1.413 311 W HN 0.261 nan 8.180 nan 0.000 0.542 312 S N 1.369 117.213 115.700 0.242 0.000 2.525 312 S HA 0.314 4.788 4.470 0.006 0.000 0.278 312 S C 0.945 175.656 174.600 0.186 0.000 1.234 312 S CA -0.657 57.607 58.200 0.107 0.000 1.058 312 S CB 0.863 64.144 63.200 0.135 0.000 0.983 312 S HN 0.531 nan 8.310 nan 0.000 0.495 313 L N 3.973 125.214 121.223 0.030 0.000 2.465 313 L HA 0.144 4.488 4.340 0.006 0.000 0.224 313 L C -0.022 177.031 176.870 0.305 0.000 1.145 313 L CA 0.626 55.563 54.840 0.161 0.000 0.834 313 L CB -0.308 41.803 42.059 0.087 0.000 0.944 313 L HN 0.465 nan 8.230 nan 0.000 0.451 314 L N 0.423 121.792 121.223 0.243 0.000 2.317 314 L HA 0.304 4.648 4.340 0.006 0.000 0.281 314 L C -0.163 176.799 176.870 0.153 0.000 1.024 314 L CA -0.850 54.140 54.840 0.250 0.000 0.810 314 L CB 1.338 43.536 42.059 0.232 0.000 1.240 314 L HN 0.110 nan 8.230 nan 0.000 0.427 315 N N 0.113 118.870 118.700 0.094 0.000 2.476 315 N HA 0.121 4.865 4.740 0.006 0.000 0.287 315 N C 0.258 175.811 175.510 0.072 0.000 1.262 315 N CA -0.567 52.513 53.050 0.051 0.000 0.980 315 N CB 0.499 38.978 38.487 -0.014 0.000 1.163 315 N HN 0.395 nan 8.380 nan 0.000 0.592 316 D N -0.661 119.771 120.400 0.053 0.000 2.123 316 D HA -0.190 4.454 4.640 0.006 0.000 0.196 316 D C 1.339 177.688 176.300 0.082 0.000 0.992 316 D CA 1.303 55.340 54.000 0.063 0.000 0.833 316 D CB -0.196 40.630 40.800 0.043 0.000 0.954 316 D HN 0.811 nan 8.370 nan 0.000 0.455 317 E N 0.352 120.591 120.200 0.066 0.000 2.051 317 E HA -0.185 4.168 4.350 0.006 0.000 0.192 317 E C 1.318 178.018 176.600 0.167 0.000 0.991 317 E CA 1.214 57.666 56.400 0.087 0.000 0.799 317 E CB 0.176 29.899 29.700 0.038 0.000 0.748 317 E HN 0.143 nan 8.360 nan 0.000 0.449 318 D N 0.659 121.155 120.400 0.159 0.000 2.104 318 D HA -0.174 4.469 4.640 0.006 0.000 0.194 318 D C 1.880 178.415 176.300 0.391 0.000 0.994 318 D CA 1.245 55.438 54.000 0.322 0.000 0.830 318 D CB -0.185 40.788 40.800 0.288 0.000 0.959 318 D HN 0.210 nan 8.370 nan 0.000 0.452 319 K N 0.736 121.282 120.400 0.243 0.000 2.057 319 K HA -0.050 4.273 4.320 0.006 0.000 0.207 319 K C 2.166 178.865 176.600 0.166 0.000 1.049 319 K CA 1.153 57.555 56.287 0.192 0.000 0.931 319 K CB -0.124 32.456 32.500 0.133 0.000 0.714 319 K HN 0.035 nan 8.250 nan 0.000 0.440 320 A N 1.654 124.567 122.820 0.154 0.000 2.019 320 A HA -0.172 4.152 4.320 0.006 0.000 0.219 320 A C 1.562 179.223 177.584 0.128 0.000 1.164 320 A CA 1.478 53.587 52.037 0.121 0.000 0.644 320 A CB -0.179 18.884 19.000 0.104 0.000 0.805 320 A HN 0.203 nan 8.150 nan 0.000 0.449 321 K N -0.324 120.195 120.400 0.198 0.000 2.387 321 K HA 0.123 4.446 4.320 0.006 0.000 0.198 321 K C -0.175 176.436 176.600 0.019 0.000 1.022 321 K CA 0.041 56.413 56.287 0.142 0.000 1.128 321 K CB 0.192 32.856 32.500 0.272 0.000 0.853 321 K HN 0.400 nan 8.250 nan 0.000 0.523 322 N N 0.439 119.196 118.700 0.095 0.000 2.740 322 N HA -0.167 4.577 4.740 0.006 0.000 0.248 322 N C -1.325 174.163 175.510 -0.035 0.000 1.062 322 N CA 0.722 53.794 53.050 0.038 0.000 0.704 322 N CB -1.153 37.329 38.487 -0.007 0.000 0.968 322 N HN 0.267 nan 8.380 nan 0.000 0.547 323 W N 0.624 121.928 121.300 0.007 0.000 2.251 323 W HA 0.344 5.007 4.660 0.006 0.000 0.327 323 W C 1.133 177.522 176.519 -0.215 0.000 1.361 323 W CA -0.123 57.158 57.345 -0.107 0.000 1.234 323 W CB 0.617 30.082 29.460 0.009 0.000 1.212 323 W HN 0.050 nan 8.180 nan 0.000 0.557 324 V N 1.759 121.538 119.914 -0.226 0.000 3.188 324 V HA 0.680 4.804 4.120 0.006 0.000 0.305 324 V C -2.839 173.014 176.094 -0.401 0.000 1.232 324 V CA -3.499 58.649 62.300 -0.254 0.000 1.043 324 V CB 1.802 33.507 31.823 -0.197 0.000 1.068 324 V HN 0.221 nan 8.190 nan 0.000 0.439 325 P HA 0.617 nan 4.420 nan 0.000 0.274 325 P C -0.159 177.092 177.300 -0.082 0.000 1.237 325 P CA 0.344 63.298 63.100 -0.243 0.000 0.793 325 P CB 1.017 32.511 31.700 -0.343 0.000 0.977 326 G N -0.605 108.183 108.800 -0.021 0.000 2.732 326 G HA2 0.643 4.607 3.960 0.006 0.000 0.296 326 G HA3 0.643 4.607 3.960 0.006 0.000 0.296 326 G C -0.903 174.007 174.900 0.017 0.000 1.448 326 G CA -0.169 44.997 45.100 0.110 0.000 0.911 326 G HN 0.793 nan 8.290 nan 0.000 0.528 327 G N -0.543 108.235 108.800 -0.036 0.000 2.320 327 G HA2 0.354 4.318 3.960 0.006 0.000 0.274 327 G HA3 0.354 4.318 3.960 0.006 0.000 0.274 327 G C -0.560 174.266 174.900 -0.123 0.000 1.324 327 G CA 0.102 45.202 45.100 0.001 0.000 0.957 327 G HN 0.714 nan 8.290 nan 0.000 0.481 328 Y N -0.006 120.392 120.300 0.163 0.000 3.031 328 Y HA 0.389 4.938 4.550 -0.002 0.000 0.193 328 Y C 1.616 177.665 175.900 0.249 0.000 0.940 328 Y CA 0.242 58.435 58.100 0.155 0.000 1.653 328 Y CB 0.299 38.660 38.460 -0.165 0.000 1.333 328 Y HN 0.307 nan 8.280 nan 0.000 0.451 329 N N 3.000 121.889 118.700 0.315 0.000 3.050 329 N HA 0.116 4.860 4.740 0.006 0.000 0.289 329 N C 0.610 176.245 175.510 0.209 0.000 1.209 329 N CA 0.208 53.416 53.050 0.262 0.000 1.154 329 N CB 0.182 38.781 38.487 0.186 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.866 120.443 121.223 0.145 0.000 2.592 330 L HA 0.276 4.619 4.340 0.006 0.000 0.227 330 L C 0.298 177.000 176.870 -0.281 0.000 1.127 330 L CA 0.024 54.886 54.840 0.037 0.000 0.884 330 L CB 0.200 42.243 42.059 -0.027 0.000 1.065 330 L HN -0.076 nan 8.230 nan 0.000 0.457 331 V N -2.612 117.204 119.914 -0.163 0.000 3.102 331 V HA 1.040 5.164 4.120 0.006 0.000 0.312 331 V C -0.117 175.933 176.094 -0.073 0.000 1.135 331 V CA 0.039 62.244 62.300 -0.158 0.000 1.022 331 V CB 1.220 32.986 31.823 -0.097 0.000 1.056 331 V HN 0.112 nan 8.190 nan 0.000 0.436 332 G N 0.761 109.555 108.800 -0.010 0.000 2.704 332 G HA2 0.675 4.638 3.960 0.006 0.000 0.293 332 G HA3 0.675 4.638 3.960 0.006 0.000 0.293 332 G C -2.325 172.672 174.900 0.161 0.000 1.421 332 G CA -0.778 44.355 45.100 0.054 0.000 0.870 332 G HN 1.134 nan 8.290 nan 0.000 0.492 333 L N 0.894 122.206 121.223 0.148 0.000 2.385 333 L HA 0.531 4.875 4.340 0.006 0.000 0.273 333 L C -0.441 176.550 176.870 0.203 0.000 0.990 333 L CA -0.868 54.084 54.840 0.187 0.000 0.821 333 L CB 1.888 44.023 42.059 0.127 0.000 1.279 333 L HN 0.711 nan 8.230 nan 0.000 0.412 334 H N 5.057 124.246 119.070 0.198 0.000 2.820 334 H HA 0.282 4.842 4.556 0.006 0.000 0.278 334 H C 0.496 175.874 175.328 0.082 0.000 1.142 334 H CA -0.061 56.065 56.048 0.130 0.000 1.346 334 H CB 0.879 30.770 29.762 0.214 0.000 1.438 334 H HN 0.736 nan 8.280 nan 0.000 0.473 335 R N 2.977 123.345 120.500 -0.219 0.000 2.081 335 R HA -0.099 4.245 4.340 0.006 0.000 0.235 335 R C 2.188 178.400 176.300 -0.147 0.000 1.131 335 R CA 1.339 57.365 56.100 -0.125 0.000 0.960 335 R CB 0.023 30.264 30.300 -0.099 0.000 0.856 335 R HN 0.578 nan 8.270 nan 0.000 0.436 336 A N 0.924 123.558 122.820 -0.310 0.000 1.969 336 A HA -0.147 4.177 4.320 0.006 0.000 0.218 336 A C 2.124 179.715 177.584 0.012 0.000 1.169 336 A CA 1.852 53.807 52.037 -0.135 0.000 0.635 336 A CB -0.249 18.672 19.000 -0.132 0.000 0.810 336 A HN 0.432 nan 8.150 nan 0.000 0.445 337 S N -2.830 112.956 115.700 0.143 0.000 2.502 337 S HA 0.396 4.870 4.470 0.006 0.000 0.215 337 S C 1.450 176.111 174.600 0.102 0.000 1.009 337 S CA 1.104 59.415 58.200 0.185 0.000 0.908 337 S CB -0.068 63.318 63.200 0.311 0.000 0.801 337 S HN 1.868 nan 8.310 nan 0.000 0.505 338 G N 1.821 110.675 108.800 0.090 0.000 2.153 338 G HA2 -0.283 3.681 3.960 0.006 0.000 0.252 338 G HA3 -0.283 3.681 3.960 0.006 0.000 0.252 338 G C 0.046 174.956 174.900 0.017 0.000 0.994 338 G CA 0.065 45.191 45.100 0.042 0.000 0.698 338 G HN 0.584 nan 8.290 nan 0.000 0.521 339 R N -0.371 120.172 120.500 0.073 0.000 2.389 339 R HA 0.517 4.861 4.340 0.006 0.000 0.295 339 R C 0.493 176.743 176.300 -0.084 0.000 1.075 339 R CA -0.106 55.956 56.100 -0.063 0.000 1.005 339 R CB 0.774 31.011 30.300 -0.105 0.000 0.987 339 R HN 0.415 nan 8.270 nan 0.000 0.452 340 M N 3.455 122.920 119.600 -0.224 0.000 2.268 340 M HA 0.317 4.801 4.480 0.006 0.000 0.344 340 M C -1.569 174.517 176.300 -0.356 0.000 1.106 340 M CA -0.639 54.571 55.300 -0.150 0.000 1.010 340 M CB 1.013 33.548 32.600 -0.108 0.000 1.649 340 M HN 0.437 nan 8.290 nan 0.000 0.443 341 Y N 3.537 123.786 120.300 -0.085 0.000 2.341 341 Y HA 0.670 5.223 4.550 0.005 0.000 0.337 341 Y C -0.563 175.198 175.900 -0.231 0.000 1.014 341 Y CA -0.713 57.302 58.100 -0.142 0.000 1.111 341 Y CB 1.687 40.041 38.460 -0.177 0.000 1.194 341 Y HN 0.389 nan 8.280 nan 0.000 0.462 342 V N 3.842 123.669 119.914 -0.145 0.000 2.777 342 V HA 0.341 4.465 4.120 0.006 0.000 0.306 342 V C -0.800 175.159 176.094 -0.225 0.000 1.112 342 V CA -1.548 60.604 62.300 -0.247 0.000 0.917 342 V CB 1.682 33.394 31.823 -0.185 0.000 1.018 342 V HN 0.572 nan 8.190 nan 0.000 0.426 343 F N 4.875 124.757 119.950 -0.112 0.000 2.456 343 F HA 0.598 5.128 4.527 0.004 0.000 0.358 343 F C 0.489 176.179 175.800 -0.183 0.000 1.095 343 F CA -0.101 57.838 58.000 -0.101 0.000 1.216 343 F CB 0.964 39.932 39.000 -0.053 0.000 1.125 343 F HN 0.234 nan 8.300 nan 0.000 0.549 344 M N 4.267 123.886 119.600 0.032 0.000 2.572 344 M HA 0.367 4.851 4.480 0.006 0.000 0.299 344 M C -0.619 175.812 176.300 0.219 0.000 1.205 344 M CA -0.637 54.585 55.300 -0.131 0.000 0.876 344 M CB 2.453 34.567 32.600 -0.810 0.000 1.728 344 M HN 0.648 nan 8.290 nan 0.000 0.458 345 H N -0.155 118.966 119.070 0.085 0.000 2.961 345 H HA 0.687 5.246 4.556 0.006 0.000 0.371 345 H C -3.290 171.697 175.328 -0.569 0.000 1.190 345 H CA -1.783 54.185 56.048 -0.133 0.000 1.138 345 H CB 1.873 31.611 29.762 -0.039 0.000 1.816 345 H HN 0.286 nan 8.280 nan 0.000 0.551 346 P HA 0.074 nan 4.420 nan 0.000 0.282 346 P C -0.527 176.532 177.300 -0.401 0.000 1.287 346 P CA -0.117 62.287 63.100 -1.160 0.000 0.792 346 P CB 0.774 31.735 31.700 -1.232 0.000 1.163 347 D N -2.479 117.742 120.400 -0.299 0.000 2.723 347 D HA -0.129 4.514 4.640 0.006 0.000 0.236 347 D C 0.730 176.998 176.300 -0.053 0.000 1.138 347 D CA 1.292 55.226 54.000 -0.110 0.000 0.676 347 D CB -1.984 38.782 40.800 -0.056 0.000 1.069 347 D HN 0.638 nan 8.370 nan 0.000 0.430 348 G N 0.456 109.198 108.800 -0.097 0.000 2.441 348 G HA2 0.383 4.346 3.960 0.006 0.000 0.243 348 G HA3 0.383 4.346 3.960 0.006 0.000 0.243 348 G C 0.467 175.357 174.900 -0.016 0.000 1.281 348 G CA 0.177 45.234 45.100 -0.073 0.000 0.854 348 G HN 0.434 nan 8.290 nan 0.000 0.560 349 K N 0.112 120.498 120.400 -0.022 0.000 2.680 349 K HA 0.430 4.754 4.320 0.006 0.000 0.295 349 K C -1.079 175.531 176.600 0.017 0.000 1.052 349 K CA -1.060 55.242 56.287 0.024 0.000 0.863 349 K CB 0.892 33.398 32.500 0.011 0.000 1.549 349 K HN 0.334 nan 8.250 nan 0.000 0.391 350 E N 0.212 120.452 120.200 0.066 0.000 2.480 350 E HA 0.225 4.579 4.350 0.006 0.000 0.258 350 E C 0.786 177.406 176.600 0.034 0.000 0.984 350 E CA 2.281 58.730 56.400 0.081 0.000 0.930 350 E CB -0.152 29.601 29.700 0.088 0.000 0.936 350 E HN 0.851 nan 8.360 nan 0.000 0.466 351 G N 2.979 111.822 108.800 0.072 0.000 2.179 351 G HA2 -0.272 3.692 3.960 0.006 0.000 0.220 351 G HA3 -0.272 3.692 3.960 0.006 0.000 0.220 351 G C 0.733 175.459 174.900 -0.290 0.000 0.990 351 G CA 0.533 45.626 45.100 -0.012 0.000 0.646 351 G HN 0.904 nan 8.290 nan 0.000 0.517 352 T N -1.488 112.801 114.554 -0.442 0.000 3.134 352 T HA 0.239 4.593 4.350 0.006 0.000 0.260 352 T C 1.750 176.083 174.700 -0.612 0.000 1.027 352 T CA 0.872 62.304 62.100 -1.114 0.000 0.913 352 T CB -0.500 67.643 68.868 -1.209 0.000 1.046 352 T HN 0.717 nan 8.240 nan 0.000 0.553 353 H N 1.064 119.908 119.070 -0.377 0.000 2.546 353 H HA 0.244 4.800 4.556 -0.000 0.000 0.277 353 H C 0.883 176.157 175.328 -0.090 0.000 1.004 353 H CA 0.379 56.255 56.048 -0.287 0.000 1.231 353 H CB -0.095 29.076 29.762 -0.984 0.000 1.382 353 H HN 0.407 nan 8.280 nan 0.000 0.580 354 K N 0.339 120.517 120.400 -0.371 0.000 2.455 354 K HA 0.160 4.484 4.320 0.006 0.000 0.206 354 K C -0.655 175.936 176.600 -0.016 0.000 1.027 354 K CA -0.526 55.590 56.287 -0.284 0.000 1.113 354 K CB 0.512 32.743 32.500 -0.448 0.000 0.850 354 K HN -0.068 nan 8.250 nan 0.000 0.503 355 F N 2.413 122.157 119.950 -0.343 0.000 2.518 355 F HA 0.153 4.682 4.527 0.003 0.000 0.359 355 F C -1.742 173.876 175.800 -0.303 0.000 1.118 355 F CA -2.938 54.813 58.000 -0.414 0.000 1.287 355 F CB -0.082 38.418 39.000 -0.833 0.000 1.132 355 F HN -0.081 nan 8.300 nan 0.000 0.587 356 P HA 0.082 nan 4.420 nan 0.000 0.269 356 P C -1.074 176.167 177.300 -0.098 0.000 1.217 356 P CA -0.229 62.783 63.100 -0.147 0.000 0.783 356 P CB 0.391 31.985 31.700 -0.177 0.000 0.898 357 A N 2.323 125.045 122.820 -0.162 0.000 2.451 357 A HA 0.390 4.713 4.320 0.006 0.000 0.266 357 A C 1.495 179.118 177.584 0.066 0.000 1.119 357 A CA 0.386 52.408 52.037 -0.024 0.000 0.786 357 A CB -0.458 18.445 19.000 -0.162 0.000 1.061 357 A HN 0.584 nan 8.150 nan 0.000 0.503 358 A N 2.786 125.719 122.820 0.187 0.000 1.929 358 A HA 0.135 4.459 4.320 0.006 0.000 0.216 358 A C 0.851 178.624 177.584 0.314 0.000 1.176 358 A CA 1.265 53.442 52.037 0.233 0.000 0.628 358 A CB -0.048 19.110 19.000 0.264 0.000 0.816 358 A HN 0.830 nan 8.150 nan 0.000 0.444 359 E N -1.722 118.709 120.200 0.384 0.000 2.429 359 E HA 0.593 4.947 4.350 0.006 0.000 0.276 359 E C -1.597 175.199 176.600 0.327 0.000 0.953 359 E CA -0.728 55.890 56.400 0.363 0.000 0.787 359 E CB 1.925 31.908 29.700 0.471 0.000 1.307 359 E HN 0.256 nan 8.360 nan 0.000 0.458 360 I N 1.404 122.169 120.570 0.325 0.000 2.354 360 I HA 0.330 4.504 4.170 0.006 0.000 0.292 360 I C -0.869 175.469 176.117 0.368 0.000 0.989 360 I CA -0.693 60.779 61.300 0.286 0.000 1.188 360 I CB 0.666 38.775 38.000 0.181 0.000 1.342 360 I HN 0.238 nan 8.210 nan 0.000 0.457 361 W N 5.449 126.720 121.300 -0.048 0.000 2.496 361 W HA 0.558 5.224 4.660 0.010 0.000 0.327 361 W C -0.611 175.793 176.519 -0.193 0.000 1.086 361 W CA -1.040 56.229 57.345 -0.126 0.000 1.222 361 W CB 1.257 30.632 29.460 -0.141 0.000 1.304 361 W HN -0.005 nan 8.180 nan 0.000 0.547 362 V N 5.670 125.554 119.914 -0.050 0.000 2.378 362 V HA 0.421 4.545 4.120 0.006 0.000 0.288 362 V C -0.012 175.953 176.094 -0.216 0.000 1.016 362 V CA -0.901 61.208 62.300 -0.319 0.000 0.840 362 V CB 0.935 32.535 31.823 -0.371 0.000 0.994 362 V HN 0.333 nan 8.190 nan 0.000 0.431 363 M N 3.344 122.821 119.600 -0.204 0.000 2.364 363 M HA 0.461 4.945 4.480 0.006 0.000 0.334 363 M C -0.494 175.746 176.300 -0.100 0.000 1.107 363 M CA -0.728 54.535 55.300 -0.062 0.000 0.988 363 M CB 1.591 34.253 32.600 0.103 0.000 1.673 363 M HN 0.576 nan 8.290 nan 0.000 0.441 364 D N 2.325 122.673 120.400 -0.087 0.000 2.339 364 D HA 0.130 4.774 4.640 0.006 0.000 0.241 364 D C 0.977 177.203 176.300 -0.123 0.000 1.183 364 D CA 0.107 54.045 54.000 -0.103 0.000 0.859 364 D CB 1.191 41.926 40.800 -0.109 0.000 1.067 364 D HN 0.764 nan 8.370 nan 0.000 0.484 365 T N 1.344 115.833 114.554 -0.109 0.000 3.035 365 T HA -0.075 4.278 4.350 0.006 0.000 0.268 365 T C 1.496 176.072 174.700 -0.206 0.000 1.109 365 T CA 0.801 62.819 62.100 -0.135 0.000 1.119 365 T CB 0.183 68.921 68.868 -0.216 0.000 0.900 365 T HN 0.321 nan 8.240 nan 0.000 0.503 366 K N 1.242 121.545 120.400 -0.161 0.000 2.044 366 K HA -0.002 4.322 4.320 0.006 0.000 0.204 366 K C 2.776 179.243 176.600 -0.223 0.000 1.049 366 K CA 1.652 57.847 56.287 -0.154 0.000 0.945 366 K CB -0.316 32.128 32.500 -0.094 0.000 0.724 366 K HN 0.560 nan 8.250 nan 0.000 0.440 367 T N -1.220 113.202 114.554 -0.220 0.000 3.067 367 T HA 0.068 4.422 4.350 0.006 0.000 0.261 367 T C 0.454 174.953 174.700 -0.335 0.000 1.110 367 T CA 0.110 62.075 62.100 -0.225 0.000 1.113 367 T CB -0.157 68.617 68.868 -0.156 0.000 0.917 367 T HN 0.148 nan 8.240 nan 0.000 0.499 368 K N 0.697 120.790 120.400 -0.512 0.000 3.129 368 K HA -0.127 4.197 4.320 0.006 0.000 0.273 368 K C -0.684 175.723 176.600 -0.322 0.000 1.123 368 K CA 0.475 56.236 56.287 -0.876 0.000 0.800 368 K CB -1.193 30.570 32.500 -1.230 0.000 1.238 368 K HN 0.484 nan 8.250 nan 0.000 0.492 369 Q N 0.570 120.267 119.800 -0.171 0.000 2.377 369 Q HA 0.325 4.669 4.340 0.006 0.000 0.271 369 Q C -0.313 175.654 176.000 -0.056 0.000 1.077 369 Q CA -0.790 54.965 55.803 -0.080 0.000 0.820 369 Q CB 1.911 30.586 28.738 -0.106 0.000 1.347 369 Q HN 0.207 nan 8.270 nan 0.000 0.444 370 R N 0.968 121.423 120.500 -0.075 0.000 2.442 370 R HA 0.153 4.496 4.340 0.006 0.000 0.291 370 R C 0.871 177.068 176.300 -0.171 0.000 1.069 370 R CA 0.138 56.151 56.100 -0.145 0.000 1.022 370 R CB 0.398 30.517 30.300 -0.301 0.000 0.976 370 R HN 0.553 nan 8.270 nan 0.000 0.443 371 V N 0.871 120.687 119.914 -0.163 0.000 3.621 371 V HA 0.515 4.639 4.120 0.006 0.000 0.263 371 V C 0.253 176.256 176.094 -0.152 0.000 1.272 371 V CA 0.641 62.853 62.300 -0.146 0.000 1.080 371 V CB 0.178 31.927 31.823 -0.123 0.000 0.816 371 V HN 0.698 nan 8.190 nan 0.000 0.451 372 A N 1.230 123.941 122.820 -0.181 0.000 2.605 372 A HA 0.876 5.199 4.320 0.006 0.000 0.294 372 A C -0.786 176.678 177.584 -0.199 0.000 1.062 372 A CA -0.827 51.115 52.037 -0.159 0.000 0.682 372 A CB 1.484 20.429 19.000 -0.091 0.000 1.278 372 A HN 0.655 nan 8.150 nan 0.000 0.410 373 R N 0.750 121.143 120.500 -0.177 0.000 2.564 373 R HA 0.803 5.147 4.340 0.006 0.000 0.284 373 R C -1.207 175.087 176.300 -0.011 0.000 1.031 373 R CA -0.524 55.494 56.100 -0.138 0.000 0.904 373 R CB 1.186 31.241 30.300 -0.407 0.000 1.199 373 R HN 1.228 nan 8.270 nan 0.000 0.443 374 I N -1.972 118.652 120.570 0.091 0.000 3.095 374 I HA 0.630 4.804 4.170 0.006 0.000 0.310 374 I C -2.829 173.389 176.117 0.167 0.000 1.196 374 I CA -3.363 58.003 61.300 0.110 0.000 0.985 374 I CB 2.623 40.685 38.000 0.103 0.000 1.250 374 I HN 0.333 nan 8.210 nan 0.000 0.446 375 P HA 0.119 nan 4.420 nan 0.000 0.265 375 P C 0.633 178.051 177.300 0.197 0.000 1.193 375 P CA 0.168 63.375 63.100 0.180 0.000 0.765 375 P CB 0.814 32.604 31.700 0.150 0.000 0.823 376 G N 3.079 111.991 108.800 0.187 0.000 2.623 376 G HA2 -0.131 3.832 3.960 0.006 0.000 0.214 376 G HA3 -0.131 3.832 3.960 0.006 0.000 0.214 376 G C 0.436 175.389 174.900 0.089 0.000 1.138 376 G CA -0.219 44.976 45.100 0.158 0.000 0.794 376 G HN 0.540 nan 8.290 nan 0.000 0.535 377 R N 0.117 120.669 120.500 0.087 0.000 3.627 377 R HA -0.160 4.183 4.340 0.006 0.000 0.281 377 R C -0.174 176.110 176.300 -0.026 0.000 1.140 377 R CA 0.603 56.731 56.100 0.047 0.000 0.761 377 R CB -2.033 28.321 30.300 0.089 0.000 1.181 377 R HN 0.386 nan 8.270 nan 0.000 0.472 378 D N -2.737 117.629 120.400 -0.056 0.000 2.837 378 D HA -0.205 4.439 4.640 0.006 0.000 0.230 378 D C 0.311 176.488 176.300 -0.205 0.000 1.152 378 D CA 1.648 55.577 54.000 -0.118 0.000 0.736 378 D CB -1.034 39.707 40.800 -0.098 0.000 1.084 378 D HN 0.678 nan 8.370 nan 0.000 0.429 379 A N -0.319 122.309 122.820 -0.320 0.000 2.386 379 A HA 0.519 4.843 4.320 0.006 0.000 0.248 379 A C 1.357 178.463 177.584 -0.797 0.000 1.082 379 A CA -0.106 51.618 52.037 -0.522 0.000 0.789 379 A CB 0.570 19.221 19.000 -0.582 0.000 1.025 379 A HN 0.255 nan 8.150 nan 0.000 0.490 380 L N 0.348 121.277 121.223 -0.490 0.000 2.653 380 L HA 0.206 4.550 4.340 0.006 0.000 0.230 380 L C 0.465 177.421 176.870 0.143 0.000 1.055 380 L CA 0.425 55.153 54.840 -0.186 0.000 0.880 380 L CB 0.467 42.543 42.059 0.027 0.000 1.195 380 L HN 0.616 nan 8.230 nan 0.000 0.492 381 S N 0.217 116.049 115.700 0.219 0.000 2.569 381 S HA 0.796 5.270 4.470 0.006 0.000 0.280 381 S C -0.687 174.174 174.600 0.435 0.000 1.111 381 S CA -0.639 57.789 58.200 0.380 0.000 0.887 381 S CB 2.537 65.827 63.200 0.150 0.000 1.095 381 S HN 0.167 nan 8.310 nan 0.000 0.476 382 M N -0.004 119.771 119.600 0.290 0.000 2.716 382 M HA 0.858 5.341 4.480 0.006 0.000 0.278 382 M C -1.012 175.341 176.300 0.088 0.000 1.281 382 M CA -0.561 54.840 55.300 0.168 0.000 0.814 382 M CB 2.035 34.643 32.600 0.013 0.000 1.719 382 M HN 0.516 nan 8.290 nan 0.000 0.457 383 T N 0.534 115.133 114.554 0.076 0.000 2.853 383 T HA 0.698 5.052 4.350 0.006 0.000 0.311 383 T C -1.947 172.839 174.700 0.143 0.000 1.307 383 T CA -0.649 61.513 62.100 0.105 0.000 1.019 383 T CB 1.664 70.609 68.868 0.128 0.000 1.264 383 T HN 0.612 nan 8.240 nan 0.000 0.497 384 I N 3.018 123.664 120.570 0.125 0.000 2.474 384 I HA 0.448 4.622 4.170 0.006 0.000 0.294 384 I C -0.230 175.893 176.117 0.010 0.000 1.005 384 I CA -0.720 60.611 61.300 0.050 0.000 1.113 384 I CB 1.873 39.862 38.000 -0.018 0.000 1.289 384 I HN 0.711 nan 8.210 nan 0.000 0.436 385 D N 5.404 125.675 120.400 -0.215 0.000 2.381 385 D HA 0.188 4.832 4.640 0.006 0.000 0.235 385 D C 0.473 176.628 176.300 -0.242 0.000 1.068 385 D CA -0.341 53.377 54.000 -0.470 0.000 0.832 385 D CB 1.760 41.781 40.800 -1.298 0.000 1.101 385 D HN 0.370 nan 8.370 nan 0.000 0.515 386 Q N 2.399 122.104 119.800 -0.158 0.000 2.245 386 Q HA -0.096 4.248 4.340 0.006 0.000 0.201 386 Q C 1.315 177.256 176.000 -0.099 0.000 0.955 386 Q CA 1.018 56.749 55.803 -0.120 0.000 0.870 386 Q CB 0.188 28.853 28.738 -0.122 0.000 0.945 386 Q HN 0.529 nan 8.270 nan 0.000 0.461 387 Q N 0.025 119.754 119.800 -0.118 0.000 2.269 387 Q HA 0.013 4.357 4.340 0.006 0.000 0.201 387 Q C 1.187 177.148 176.000 -0.066 0.000 0.946 387 Q CA 0.931 56.687 55.803 -0.077 0.000 0.877 387 Q CB 0.311 29.011 28.738 -0.064 0.000 0.963 387 Q HN 0.058 nan 8.270 nan 0.000 0.472 388 R N 0.113 120.540 120.500 -0.122 0.000 2.437 388 R HA 0.228 4.572 4.340 0.006 0.000 0.257 388 R C -0.695 175.571 176.300 -0.056 0.000 0.927 388 R CA -0.058 55.993 56.100 -0.082 0.000 1.078 388 R CB 0.389 30.625 30.300 -0.107 0.000 1.161 388 R HN 0.117 nan 8.270 nan 0.000 0.529 389 N N 0.981 119.660 118.700 -0.034 0.000 2.708 389 N HA -0.201 4.543 4.740 0.006 0.000 0.255 389 N C -1.091 174.391 175.510 -0.046 0.000 1.046 389 N CA 0.908 53.979 53.050 0.036 0.000 0.715 389 N CB -1.262 37.272 38.487 0.078 0.000 0.895 389 N HN 0.230 nan 8.380 nan 0.000 0.545 390 L N -0.202 120.956 121.223 -0.108 0.000 2.354 390 L HA 0.671 5.015 4.340 0.006 0.000 0.264 390 L C 0.210 177.059 176.870 -0.035 0.000 1.008 390 L CA -0.688 54.111 54.840 -0.068 0.000 0.819 390 L CB 2.292 44.288 42.059 -0.105 0.000 1.339 390 L HN 0.158 nan 8.230 nan 0.000 0.420 391 M N 2.946 122.570 119.600 0.039 0.000 2.326 391 M HA 0.566 5.050 4.480 0.006 0.000 0.306 391 M C -1.918 174.502 176.300 0.200 0.000 1.054 391 M CA -0.480 54.841 55.300 0.036 0.000 0.922 391 M CB 1.869 34.344 32.600 -0.208 0.000 1.632 391 M HN 0.468 nan 8.290 nan 0.000 0.436 392 L N 3.683 125.009 121.223 0.171 0.000 2.322 392 L HA 0.719 5.063 4.340 0.006 0.000 0.279 392 L C 0.134 177.104 176.870 0.166 0.000 1.036 392 L CA -0.678 54.228 54.840 0.110 0.000 0.807 392 L CB 1.942 43.937 42.059 -0.107 0.000 1.226 392 L HN 0.801 nan 8.230 nan 0.000 0.433 393 T N 0.446 115.138 114.554 0.231 0.000 2.916 393 T HA 0.776 5.130 4.350 0.006 0.000 0.292 393 T C -1.020 173.758 174.700 0.130 0.000 1.055 393 T CA -0.794 61.470 62.100 0.273 0.000 1.009 393 T CB 2.210 71.332 68.868 0.424 0.000 1.118 393 T HN 0.380 nan 8.240 nan 0.000 0.497 394 L N 1.950 123.224 121.223 0.085 0.000 2.505 394 L HA 0.592 4.936 4.340 0.006 0.000 0.266 394 L C -0.619 176.214 176.870 -0.061 0.000 0.954 394 L CA -0.346 54.492 54.840 -0.004 0.000 0.852 394 L CB 2.110 44.165 42.059 -0.007 0.000 1.282 394 L HN 0.878 nan 8.230 nan 0.000 0.403 395 D N 1.965 122.317 120.400 -0.080 0.000 2.363 395 D HA 0.405 5.049 4.640 0.006 0.000 0.214 395 D C 1.094 177.329 176.300 -0.108 0.000 1.093 395 D CA 0.548 54.482 54.000 -0.110 0.000 0.837 395 D CB 0.795 41.537 40.800 -0.097 0.000 0.948 395 D HN 0.949 nan 8.370 nan 0.000 0.507 396 G N -0.846 107.892 108.800 -0.104 0.000 2.391 396 G HA2 -0.165 3.799 3.960 0.006 0.000 0.204 396 G HA3 -0.165 3.799 3.960 0.006 0.000 0.204 396 G C 1.071 175.922 174.900 -0.081 0.000 1.012 396 G CA 0.058 45.090 45.100 -0.113 0.000 0.651 396 G HN 0.763 nan 8.290 nan 0.000 0.494 397 G N -0.126 108.633 108.800 -0.068 0.000 2.597 397 G HA2 0.404 4.368 3.960 0.006 0.000 0.196 397 G HA3 0.404 4.368 3.960 0.006 0.000 0.196 397 G C 0.106 174.971 174.900 -0.059 0.000 1.176 397 G CA 0.713 45.784 45.100 -0.047 0.000 0.747 397 G HN 0.584 nan 8.290 nan 0.000 0.821 398 N N -0.346 118.311 118.700 -0.072 0.000 2.314 398 N HA 0.593 5.337 4.740 0.006 0.000 0.304 398 N C -1.343 174.115 175.510 -0.088 0.000 1.073 398 N CA -0.526 52.471 53.050 -0.087 0.000 0.822 398 N CB 3.264 41.709 38.487 -0.070 0.000 1.280 398 N HN -0.101 nan 8.380 nan 0.000 0.489 399 V N 1.971 121.813 119.914 -0.119 0.000 2.417 399 V HA 0.356 4.479 4.120 0.006 0.000 0.291 399 V C -0.558 175.487 176.094 -0.081 0.000 1.024 399 V CA -0.880 61.361 62.300 -0.099 0.000 0.861 399 V CB 1.093 32.824 31.823 -0.152 0.000 0.985 399 V HN 0.684 nan 8.190 nan 0.000 0.436 400 N N 3.354 122.036 118.700 -0.030 0.000 2.430 400 N HA 0.500 5.244 4.740 0.006 0.000 0.292 400 N C -0.851 174.611 175.510 -0.081 0.000 1.051 400 N CA -0.340 52.661 53.050 -0.082 0.000 0.917 400 N CB 2.519 40.991 38.487 -0.024 0.000 1.164 400 N HN 0.364 nan 8.380 nan 0.000 0.484 401 V N 3.178 122.982 119.914 -0.184 0.000 2.370 401 V HA 0.362 4.485 4.120 0.006 0.000 0.283 401 V C -0.904 175.070 176.094 -0.201 0.000 1.023 401 V CA -0.568 61.687 62.300 -0.075 0.000 0.857 401 V CB 0.025 31.866 31.823 0.031 0.000 0.985 401 V HN 0.504 nan 8.190 nan 0.000 0.443 402 Y N 1.717 122.042 120.300 0.042 0.000 2.409 402 Y HA 0.468 5.022 4.550 0.006 0.000 0.343 402 Y C 0.115 176.021 175.900 0.011 0.000 0.973 402 Y CA -1.062 57.055 58.100 0.028 0.000 1.064 402 Y CB 1.627 40.096 38.460 0.015 0.000 1.207 402 Y HN 0.649 nan 8.280 nan 0.000 0.452 403 D N 3.711 124.211 120.400 0.168 0.000 2.317 403 D HA 0.169 4.812 4.640 0.006 0.000 0.252 403 D C 0.161 176.501 176.300 0.067 0.000 1.174 403 D CA -0.164 53.890 54.000 0.091 0.000 0.866 403 D CB 0.588 41.432 40.800 0.073 0.000 1.127 403 D HN 0.585 nan 8.370 nan 0.000 0.467 404 I N 1.022 121.582 120.570 -0.016 0.000 3.762 404 I HA 0.198 4.372 4.170 0.006 0.000 0.333 404 I C 1.025 177.043 176.117 -0.165 0.000 1.566 404 I CA -0.467 60.785 61.300 -0.080 0.000 1.129 404 I CB 0.186 38.061 38.000 -0.208 0.000 1.218 404 I HN 0.201 nan 8.210 nan 0.000 0.456 405 S N -0.283 115.363 115.700 -0.090 0.000 2.481 405 S HA 0.077 4.550 4.470 0.006 0.000 0.231 405 S C 0.790 175.349 174.600 -0.067 0.000 0.996 405 S CA 0.334 58.484 58.200 -0.084 0.000 0.942 405 S CB -0.302 62.890 63.200 -0.014 0.000 0.768 405 S HN 0.700 nan 8.310 nan 0.000 0.520 406 Q N 0.299 120.073 119.800 -0.043 0.000 2.359 406 Q HA 0.378 4.721 4.340 0.006 0.000 0.275 406 Q C -2.255 173.732 176.000 -0.021 0.000 1.082 406 Q CA -2.574 53.214 55.803 -0.026 0.000 0.849 406 Q CB 1.326 30.061 28.738 -0.006 0.000 1.377 406 Q HN -0.017 nan 8.270 nan 0.000 0.452 407 P HA -0.217 nan 4.420 nan 0.000 0.216 407 P C -0.252 177.041 177.300 -0.012 0.000 1.154 407 P CA 1.394 64.474 63.100 -0.034 0.000 0.865 407 P CB 0.257 31.927 31.700 -0.050 0.000 0.789 408 E N 0.216 120.415 120.200 -0.001 0.000 2.152 408 E HA 0.165 4.519 4.350 0.006 0.000 0.285 408 E C -2.253 174.383 176.600 0.059 0.000 1.043 408 E CA -2.693 53.720 56.400 0.020 0.000 0.839 408 E CB 0.357 30.065 29.700 0.014 0.000 1.069 408 E HN 0.048 nan 8.360 nan 0.000 0.399 409 P HA 0.049 nan 4.420 nan 0.000 0.269 409 P C -1.211 176.207 177.300 0.197 0.000 1.209 409 P CA -0.054 63.122 63.100 0.127 0.000 0.776 409 P CB 0.545 32.265 31.700 0.032 0.000 0.876 410 K N 2.340 122.879 120.400 0.232 0.000 2.323 410 K HA 0.374 4.698 4.320 0.006 0.000 0.259 410 K C -0.603 176.115 176.600 0.197 0.000 0.947 410 K CA -1.024 55.377 56.287 0.191 0.000 0.819 410 K CB 1.479 34.040 32.500 0.101 0.000 1.109 410 K HN 0.348 nan 8.250 nan 0.000 0.429 411 L N 4.571 125.851 121.223 0.096 0.000 2.361 411 L HA 0.146 4.490 4.340 0.006 0.000 0.278 411 L C 0.643 177.430 176.870 -0.139 0.000 1.113 411 L CA 0.397 55.095 54.840 -0.237 0.000 0.849 411 L CB 0.155 42.076 42.059 -0.230 0.000 1.155 411 L HN 0.682 nan 8.230 nan 0.000 0.452 412 L N 4.785 125.912 121.223 -0.160 0.000 2.221 412 L HA 0.291 4.634 4.340 0.006 0.000 0.202 412 L C 0.794 177.624 176.870 -0.067 0.000 1.074 412 L CA 0.208 55.010 54.840 -0.062 0.000 0.795 412 L CB -0.282 41.776 42.059 -0.002 0.000 0.960 412 L HN 0.776 nan 8.230 nan 0.000 0.458 413 R N -1.506 118.930 120.500 -0.107 0.000 2.741 413 R HA 0.440 4.784 4.340 0.006 0.000 0.276 413 R C -1.547 174.685 176.300 -0.113 0.000 1.028 413 R CA -0.720 55.331 56.100 -0.081 0.000 0.865 413 R CB 1.207 31.485 30.300 -0.036 0.000 1.268 413 R HN -0.309 nan 8.270 nan 0.000 0.475 414 T N 1.727 116.229 114.554 -0.087 0.000 2.824 414 T HA 0.496 4.850 4.350 0.006 0.000 0.282 414 T C -0.227 174.424 174.700 -0.082 0.000 0.993 414 T CA -0.639 61.407 62.100 -0.090 0.000 0.967 414 T CB 1.032 69.853 68.868 -0.077 0.000 0.960 414 T HN 0.378 nan 8.240 nan 0.000 0.441 415 I N 3.568 124.071 120.570 -0.112 0.000 2.306 415 I HA 0.244 4.418 4.170 0.006 0.000 0.288 415 I C 0.304 176.325 176.117 -0.160 0.000 1.036 415 I CA -0.772 60.436 61.300 -0.154 0.000 1.221 415 I CB 0.737 38.575 38.000 -0.270 0.000 1.385 415 I HN 0.415 nan 8.210 nan 0.000 0.472 416 E N 4.945 125.082 120.200 -0.105 0.000 2.283 416 E HA 0.284 4.637 4.350 0.006 0.000 0.278 416 E C 0.918 177.473 176.600 -0.074 0.000 1.027 416 E CA -0.126 56.226 56.400 -0.080 0.000 0.843 416 E CB 1.431 31.102 29.700 -0.049 0.000 1.062 416 E HN 0.870 nan 8.360 nan 0.000 0.401 417 G N 2.291 111.055 108.800 -0.061 0.000 2.198 417 G HA2 -0.319 3.644 3.960 0.006 0.000 0.257 417 G HA3 -0.319 3.644 3.960 0.006 0.000 0.257 417 G C 0.898 175.801 174.900 0.005 0.000 1.042 417 G CA 0.414 45.498 45.100 -0.026 0.000 0.791 417 G HN 0.610 nan 8.290 nan 0.000 0.502 418 A N -1.350 121.427 122.820 -0.071 0.000 2.119 418 A HA 0.695 5.019 4.320 0.006 0.000 0.217 418 A C 1.496 179.250 177.584 0.282 0.000 1.153 418 A CA 2.102 54.105 52.037 -0.057 0.000 0.692 418 A CB 0.027 18.792 19.000 -0.392 0.000 0.799 418 A HN 2.396 nan 8.150 nan 0.000 0.458 419 A N -1.801 121.119 122.820 0.167 0.000 2.601 419 A HA 0.599 4.923 4.320 0.006 0.000 0.291 419 A C 0.088 177.723 177.584 0.086 0.000 1.075 419 A CA -0.109 52.042 52.037 0.190 0.000 0.671 419 A CB 0.200 19.251 19.000 0.084 0.000 1.277 419 A HN 0.081 nan 8.150 nan 0.000 0.417 420 E N -0.205 120.040 120.200 0.075 0.000 2.140 420 E HA 0.318 4.672 4.350 0.006 0.000 0.191 420 E C 0.529 177.127 176.600 -0.004 0.000 0.973 420 E CA 1.013 57.434 56.400 0.036 0.000 0.829 420 E CB 0.361 30.096 29.700 0.057 0.000 0.781 420 E HN 0.878 nan 8.360 nan 0.000 0.466 421 A N 1.266 124.073 122.820 -0.023 0.000 3.158 421 A HA 0.301 4.625 4.320 0.006 0.000 0.302 421 A C -0.805 176.715 177.584 -0.106 0.000 1.162 421 A CA -0.427 51.571 52.037 -0.066 0.000 0.824 421 A CB 1.046 20.027 19.000 -0.032 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 1.027 116.657 115.700 -0.116 0.000 2.482 422 S HA 0.716 5.190 4.470 0.006 0.000 0.303 422 S C 0.200 174.692 174.600 -0.179 0.000 1.091 422 S CA -0.496 57.623 58.200 -0.135 0.000 1.057 422 S CB 0.777 63.925 63.200 -0.085 0.000 1.031 422 S HN 0.579 nan 8.310 nan 0.000 0.485 423 L N 3.625 124.713 121.223 -0.225 0.000 3.014 423 L HA 0.464 4.808 4.340 0.006 0.000 0.263 423 L C 0.307 177.085 176.870 -0.153 0.000 1.207 423 L CA 0.009 54.694 54.840 -0.258 0.000 1.017 423 L CB 0.329 42.094 42.059 -0.489 0.000 1.360 423 L HN 0.617 nan 8.230 nan 0.000 0.560 424 Q N 0.878 120.614 119.800 -0.106 0.000 2.281 424 Q HA 0.474 4.818 4.340 0.006 0.000 0.263 424 Q C -2.027 173.960 176.000 -0.022 0.000 0.989 424 Q CA -0.176 55.599 55.803 -0.047 0.000 0.852 424 Q CB 3.620 32.325 28.738 -0.054 0.000 1.337 424 Q HN -0.069 nan 8.270 nan 0.000 0.418 425 V N 3.520 123.433 119.914 -0.002 0.000 2.823 425 V HA 0.650 4.774 4.120 0.006 0.000 0.312 425 V C -1.692 174.400 176.094 -0.004 0.000 1.072 425 V CA -0.131 62.161 62.300 -0.015 0.000 0.937 425 V CB 2.399 34.184 31.823 -0.064 0.000 1.013 425 V HN 0.924 nan 8.190 nan 0.000 0.430 426 Q N 3.974 123.781 119.800 0.010 0.000 2.345 426 Q HA 0.489 4.833 4.340 0.006 0.000 0.275 426 Q C -1.712 174.331 176.000 0.073 0.000 1.063 426 Q CA -0.481 55.366 55.803 0.073 0.000 0.819 426 Q CB 2.971 31.785 28.738 0.125 0.000 1.356 426 Q HN 0.696 nan 8.270 nan 0.000 0.418 427 F N 0.904 120.927 119.950 0.122 0.000 2.410 427 F HA 0.107 4.638 4.527 0.006 0.000 0.334 427 F C 1.013 176.964 175.800 0.253 0.000 1.134 427 F CA -0.142 57.946 58.000 0.146 0.000 1.227 427 F CB 0.586 39.619 39.000 0.056 0.000 1.194 427 F HN 0.449 nan 8.300 nan 0.000 0.571 428 H N 4.687 124.041 119.070 0.474 0.000 2.929 428 H HA 0.094 4.654 4.556 0.007 0.000 0.317 428 H C -2.195 173.288 175.328 0.258 0.000 1.031 428 H CA -1.489 54.806 56.048 0.412 0.000 1.466 428 H CB 0.839 30.824 29.762 0.371 0.000 1.482 428 H HN 0.225 nan 8.280 nan 0.000 0.561 429 P HA 0.011 nan 4.420 nan 0.000 0.271 429 P C -0.757 176.669 177.300 0.209 0.000 1.216 429 P CA -0.167 63.007 63.100 0.124 0.000 0.776 429 P CB 1.113 32.816 31.700 0.005 0.000 0.881 430 V N 2.881 122.867 119.914 0.121 0.000 2.487 430 V HA 0.575 4.698 4.120 0.006 0.000 0.298 430 V C 1.067 177.188 176.094 0.045 0.000 1.028 430 V CA 0.571 62.926 62.300 0.092 0.000 0.860 430 V CB 0.735 32.600 31.823 0.070 0.000 0.991 430 V HN 1.058 nan 8.190 nan 0.000 0.427 431 G N 4.009 112.835 108.800 0.043 0.000 2.611 431 G HA2 0.137 4.100 3.960 0.006 0.000 0.301 431 G HA3 0.137 4.100 3.960 0.006 0.000 0.301 431 G C 1.066 175.977 174.900 0.018 0.000 1.233 431 G CA 0.620 45.735 45.100 0.025 0.000 0.993 431 G HN 2.392 nan 8.290 nan 0.000 0.553 432 G N -2.971 105.834 108.800 0.008 0.000 2.175 432 G HA2 -0.007 3.956 3.960 0.006 0.000 0.244 432 G HA3 -0.007 3.956 3.960 0.006 0.000 0.244 432 G C 0.850 175.756 174.900 0.010 0.000 0.982 432 G CA 1.498 46.601 45.100 0.005 0.000 0.641 432 G HN 1.918 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 4.354 4.350 0.006 0.000 0.228 433 T CA 0.000 62.108 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