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 2ah1_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGG 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 1.994 121.920 119.914 0.020 0.000 2.577 75 V HA 0.319 4.440 4.120 0.003 0.000 0.303 75 V C -0.851 175.265 176.094 0.037 0.000 1.042 75 V CA -0.814 61.502 62.300 0.025 0.000 0.872 75 V CB 1.684 33.522 31.823 0.025 0.000 0.998 75 V HN 0.554 nan 8.190 nan 0.000 0.423 76 L N 5.712 126.958 121.223 0.037 0.000 2.360 76 L HA 0.657 4.999 4.340 0.003 0.000 0.276 76 L C 0.483 177.396 176.870 0.071 0.000 1.121 76 L CA 0.933 55.804 54.840 0.052 0.000 0.845 76 L CB 1.082 43.166 42.059 0.042 0.000 1.143 76 L HN 0.948 nan 8.230 nan 0.000 0.452 77 T N 1.858 116.486 114.554 0.124 0.000 2.908 77 T HA 0.895 5.247 4.350 0.003 0.000 0.290 77 T C 0.064 174.869 174.700 0.176 0.000 1.034 77 T CA -0.267 61.915 62.100 0.138 0.000 1.010 77 T CB 1.585 70.564 68.868 0.185 0.000 1.068 77 T HN 0.787 nan 8.240 nan 0.000 0.481 78 G N -0.985 107.833 108.800 0.028 0.000 2.938 78 G HA2 0.597 4.559 3.960 0.003 0.000 0.258 78 G HA3 0.597 4.559 3.960 0.003 0.000 0.258 78 G C 0.854 175.584 174.900 -0.284 0.000 1.356 78 G CA -0.563 44.529 45.100 -0.012 0.000 1.052 78 G HN 1.970 nan 8.290 nan 0.000 0.550 79 G N -1.612 107.088 108.800 -0.167 0.000 2.148 79 G HA2 -0.223 3.738 3.960 0.003 0.000 0.254 79 G HA3 -0.223 3.738 3.960 0.003 0.000 0.254 79 G C 0.353 175.119 174.900 -0.223 0.000 0.981 79 G CA 0.507 45.495 45.100 -0.187 0.000 0.670 79 G HN 0.797 nan 8.290 nan 0.000 0.528 80 H N 0.484 119.574 119.070 0.033 0.000 2.505 80 H HA 0.552 5.109 4.556 0.001 0.000 0.351 80 H C 0.488 175.836 175.328 0.034 0.000 1.151 80 H CA 0.477 56.541 56.048 0.028 0.000 1.339 80 H CB 1.396 31.172 29.762 0.024 0.000 1.483 80 H HN 0.214 nan 8.280 nan 0.000 0.558 81 S N 0.645 116.441 115.700 0.160 0.000 2.672 81 S HA 0.170 4.642 4.470 0.003 0.000 0.276 81 S C 0.298 174.944 174.600 0.077 0.000 1.207 81 S CA -0.897 57.363 58.200 0.099 0.000 1.002 81 S CB 1.435 64.677 63.200 0.070 0.000 0.998 81 S HN 0.299 nan 8.310 nan 0.000 0.542 82 V N 3.002 122.947 119.914 0.051 0.000 2.720 82 V HA -0.029 4.093 4.120 0.003 0.000 0.307 82 V C 1.600 177.690 176.094 -0.006 0.000 1.071 82 V CA 0.757 63.064 62.300 0.012 0.000 1.199 82 V CB 0.865 32.689 31.823 0.002 0.000 0.900 82 V HN 1.130 nan 8.190 nan 0.000 0.494 83 S N 2.988 118.672 115.700 -0.026 0.000 2.489 83 S HA 0.230 4.702 4.470 0.003 0.000 0.228 83 S C 0.701 175.277 174.600 -0.040 0.000 0.995 83 S CA 0.348 58.530 58.200 -0.031 0.000 0.934 83 S CB 0.089 63.265 63.200 -0.040 0.000 0.771 83 S HN 1.075 nan 8.310 nan 0.000 0.522 84 A N 2.557 125.346 122.820 -0.053 0.000 2.337 84 A HA 0.774 5.096 4.320 0.003 0.000 0.331 84 A C -2.693 174.853 177.584 -0.064 0.000 1.137 84 A CA -2.313 49.687 52.037 -0.063 0.000 0.807 84 A CB 0.623 19.574 19.000 -0.081 0.000 1.250 84 A HN 0.280 nan 8.150 nan 0.000 0.468 85 P HA 0.056 nan 4.420 nan 0.000 0.269 85 P C 0.221 177.460 177.300 -0.102 0.000 1.215 85 P CA 0.094 63.153 63.100 -0.068 0.000 0.780 85 P CB 0.590 32.259 31.700 -0.051 0.000 0.898 86 Q N 1.080 120.780 119.800 -0.167 0.000 2.173 86 Q HA -0.232 4.110 4.340 0.003 0.000 0.208 86 Q C 1.876 177.767 176.000 -0.182 0.000 0.989 86 Q CA 1.998 57.572 55.803 -0.381 0.000 0.872 86 Q CB -0.184 28.189 28.738 -0.608 0.000 0.909 86 Q HN 0.659 nan 8.270 nan 0.000 0.420 87 E N 0.068 120.242 120.200 -0.043 0.000 2.409 87 E HA -0.157 4.195 4.350 0.003 0.000 0.198 87 E C 0.802 177.513 176.600 0.186 0.000 1.024 87 E CA 0.872 57.328 56.400 0.095 0.000 0.861 87 E CB -0.054 29.687 29.700 0.070 0.000 0.788 87 E HN 0.281 nan 8.360 nan 0.000 0.521 88 N N 0.575 119.309 118.700 0.057 0.000 2.353 88 N HA 0.071 4.813 4.740 0.003 0.000 0.185 88 N C -0.213 175.354 175.510 0.096 0.000 1.098 88 N CA 0.142 53.157 53.050 -0.058 0.000 0.872 88 N CB 0.330 38.705 38.487 -0.186 0.000 0.970 88 N HN 0.132 nan 8.380 nan 0.000 0.467 89 R N 0.773 121.367 120.500 0.156 0.000 2.404 89 R HA 0.505 4.847 4.340 0.003 0.000 0.291 89 R C 0.163 176.522 176.300 0.099 0.000 1.025 89 R CA -0.429 55.704 56.100 0.055 0.000 0.991 89 R CB 1.416 31.713 30.300 -0.005 0.000 1.053 89 R HN 0.124 nan 8.270 nan 0.000 0.479 90 I N -1.576 118.889 120.570 -0.176 0.000 2.934 90 I HA 0.505 4.677 4.170 0.003 0.000 0.306 90 I C -1.380 174.402 176.117 -0.558 0.000 1.110 90 I CA -1.300 59.857 61.300 -0.237 0.000 1.019 90 I CB 2.031 39.898 38.000 -0.221 0.000 1.227 90 I HN 0.434 nan 8.210 nan 0.000 0.434 91 Y N 3.267 123.567 120.300 -0.000 0.000 2.332 91 Y HA 0.572 5.124 4.550 0.003 0.000 0.326 91 Y C -0.489 175.410 175.900 -0.003 0.000 0.978 91 Y CA -0.908 57.196 58.100 0.007 0.000 1.205 91 Y CB 2.110 40.559 38.460 -0.018 0.000 1.131 91 Y HN 0.282 nan 8.280 nan 0.000 0.462 92 V N 5.296 125.280 119.914 0.117 0.000 2.333 92 V HA 0.225 4.347 4.120 0.003 0.000 0.274 92 V C -0.024 176.076 176.094 0.010 0.000 1.028 92 V CA -0.709 61.634 62.300 0.071 0.000 0.851 92 V CB 1.069 32.969 31.823 0.129 0.000 1.000 92 V HN 0.702 nan 8.190 nan 0.000 0.456 93 M N 4.971 124.550 119.600 -0.034 0.000 2.193 93 M HA 0.327 4.808 4.480 0.003 0.000 0.342 93 M C -0.388 175.824 176.300 -0.147 0.000 1.413 93 M CA -0.109 55.132 55.300 -0.098 0.000 1.191 93 M CB 0.114 32.652 32.600 -0.103 0.000 1.633 93 M HN 0.570 nan 8.290 nan 0.000 0.458 94 D N 2.350 122.624 120.400 -0.210 0.000 2.396 94 D HA 0.188 4.830 4.640 0.003 0.000 0.225 94 D C 0.807 177.012 176.300 -0.159 0.000 1.121 94 D CA 0.135 54.018 54.000 -0.194 0.000 0.853 94 D CB 1.077 41.698 40.800 -0.299 0.000 1.043 94 D HN 0.749 nan 8.370 nan 0.000 0.500 95 S N 2.144 117.768 115.700 -0.127 0.000 2.423 95 S HA -0.117 4.355 4.470 0.003 0.000 0.231 95 S C 1.112 175.680 174.600 -0.054 0.000 1.014 95 S CA 0.409 58.545 58.200 -0.106 0.000 0.965 95 S CB -0.411 62.742 63.200 -0.079 0.000 0.785 95 S HN 0.505 nan 8.310 nan 0.000 0.495 96 V N 1.698 121.602 119.914 -0.017 0.000 5.691 96 V HA -0.241 3.881 4.120 0.003 0.000 0.288 96 V C 0.809 176.922 176.094 0.033 0.000 0.615 96 V CA 0.983 63.301 62.300 0.029 0.000 0.619 96 V CB -3.013 28.835 31.823 0.042 0.000 0.296 96 V HN 0.611 nan 8.190 nan 0.000 0.834 97 F N 0.615 120.505 119.950 -0.100 0.000 2.154 97 F HA -0.212 4.317 4.527 0.004 0.000 0.301 97 F C 2.104 177.829 175.800 -0.126 0.000 1.087 97 F CA 2.485 60.417 58.000 -0.113 0.000 1.274 97 F CB 0.064 38.996 39.000 -0.113 0.000 1.009 97 F HN 0.337 nan 8.300 nan 0.000 0.485 98 M N -1.045 118.502 119.600 -0.089 0.000 2.358 98 M HA -0.143 4.339 4.480 0.003 0.000 0.264 98 M C 0.129 175.963 176.300 -0.778 0.000 1.064 98 M CA 1.509 56.592 55.300 -0.361 0.000 1.093 98 M CB -0.907 31.521 32.600 -0.286 0.000 1.401 98 M HN 0.143 nan 8.290 nan 0.000 0.440 99 H N -0.598 118.431 119.070 -0.067 0.000 2.597 99 H HA 0.180 4.739 4.556 0.006 0.000 0.225 99 H C 0.650 175.946 175.328 -0.054 0.000 1.422 99 H CA -0.391 55.628 56.048 -0.048 0.000 1.335 99 H CB 0.227 29.981 29.762 -0.014 0.000 1.783 99 H HN 0.099 nan 8.280 nan 0.000 0.513 100 L N 1.959 123.141 121.223 -0.068 0.000 2.362 100 L HA -0.083 4.259 4.340 0.003 0.000 0.219 100 L C 2.243 179.106 176.870 -0.011 0.000 1.134 100 L CA 1.785 56.543 54.840 -0.137 0.000 0.807 100 L CB -0.312 41.543 42.059 -0.340 0.000 0.927 100 L HN 0.418 nan 8.230 nan 0.000 0.447 101 T N -4.200 110.461 114.554 0.179 0.000 3.113 101 T HA -0.091 4.261 4.350 0.003 0.000 0.263 101 T C 1.230 175.998 174.700 0.113 0.000 1.143 101 T CA 0.806 63.047 62.100 0.234 0.000 1.090 101 T CB -0.295 68.696 68.868 0.204 0.000 0.922 101 T HN 0.504 nan 8.240 nan 0.000 0.521 102 E N 1.893 122.137 120.200 0.074 0.000 2.989 102 E HA 0.223 4.575 4.350 0.003 0.000 0.207 102 E C -0.051 176.558 176.600 0.015 0.000 0.989 102 E CA -0.375 56.056 56.400 0.052 0.000 1.186 102 E CB 0.458 30.194 29.700 0.060 0.000 1.141 102 E HN 0.642 nan 8.360 nan 0.000 0.454 103 S N 1.250 116.931 115.700 -0.032 0.000 2.576 103 S HA 0.239 4.711 4.470 0.003 0.000 0.272 103 S C 0.229 174.780 174.600 -0.083 0.000 1.352 103 S CA -0.432 57.719 58.200 -0.081 0.000 1.021 103 S CB 1.089 64.208 63.200 -0.136 0.000 0.887 103 S HN 0.395 nan 8.310 nan 0.000 0.542 104 R N -0.544 119.874 120.500 -0.137 0.000 2.712 104 R HA 0.467 4.809 4.340 0.003 0.000 0.272 104 R C -2.272 173.891 176.300 -0.228 0.000 1.032 104 R CA -0.886 55.125 56.100 -0.149 0.000 0.874 104 R CB 0.413 30.671 30.300 -0.071 0.000 1.256 104 R HN 0.502 nan 8.270 nan 0.000 0.468 105 V N 2.387 122.202 119.914 -0.164 0.000 2.394 105 V HA 0.375 4.496 4.120 0.003 0.000 0.282 105 V C -0.305 175.776 176.094 -0.021 0.000 1.031 105 V CA -0.708 61.528 62.300 -0.106 0.000 0.881 105 V CB 0.995 32.797 31.823 -0.035 0.000 0.982 105 V HN 0.573 nan 8.190 nan 0.000 0.451 106 H N 3.006 122.106 119.070 0.051 0.000 2.467 106 H HA 0.537 5.094 4.556 0.003 0.000 0.326 106 H C -0.424 174.806 175.328 -0.162 0.000 1.094 106 H CA -0.698 55.347 56.048 -0.005 0.000 1.253 106 H CB 1.852 31.776 29.762 0.270 0.000 1.439 106 H HN 0.405 nan 8.280 nan 0.000 0.479 107 V N 5.356 125.034 119.914 -0.393 0.000 2.394 107 V HA 0.244 4.366 4.120 0.003 0.000 0.282 107 V C -0.524 175.185 176.094 -0.643 0.000 1.031 107 V CA -0.590 61.411 62.300 -0.498 0.000 0.881 107 V CB 0.274 31.834 31.823 -0.439 0.000 0.982 107 V HN 0.608 nan 8.190 nan 0.000 0.451 108 Y N 1.378 121.464 120.300 -0.358 0.000 2.536 108 Y HA 0.441 4.994 4.550 0.004 0.000 0.347 108 Y C 0.125 175.920 175.900 -0.175 0.000 1.000 108 Y CA -0.903 57.067 58.100 -0.216 0.000 1.051 108 Y CB 1.817 40.215 38.460 -0.103 0.000 1.259 108 Y HN 0.556 nan 8.280 nan 0.000 0.468 109 D N 1.518 121.948 120.400 0.050 0.000 2.313 109 D HA 0.007 4.649 4.640 0.003 0.000 0.239 109 D C 0.307 176.616 176.300 0.016 0.000 1.142 109 D CA -0.209 53.777 54.000 -0.022 0.000 0.847 109 D CB 0.664 41.424 40.800 -0.068 0.000 1.082 109 D HN 0.619 nan 8.370 nan 0.000 0.480 110 Y N 1.799 122.116 120.300 0.029 0.000 2.509 110 Y HA -0.050 4.502 4.550 0.003 0.000 0.293 110 Y C 1.957 177.876 175.900 0.032 0.000 1.133 110 Y CA 1.179 59.290 58.100 0.018 0.000 1.283 110 Y CB -0.731 37.747 38.460 0.029 0.000 1.001 110 Y HN 0.289 nan 8.280 nan 0.000 0.555 111 T N -1.511 112.774 114.554 -0.449 0.000 3.023 111 T HA -0.078 4.274 4.350 0.003 0.000 0.266 111 T C 1.015 175.659 174.700 -0.093 0.000 1.093 111 T CA 1.155 63.083 62.100 -0.288 0.000 1.129 111 T CB -0.457 68.199 68.868 -0.354 0.000 0.899 111 T HN 0.623 nan 8.240 nan 0.000 0.491 112 N N -0.494 118.168 118.700 -0.063 0.000 2.036 112 N HA 0.244 4.986 4.740 0.003 0.000 0.228 112 N C 1.315 176.838 175.510 0.021 0.000 1.368 112 N CA 0.352 53.390 53.050 -0.019 0.000 0.846 112 N CB -0.047 38.422 38.487 -0.029 0.000 1.145 112 N HN 0.508 nan 8.380 nan 0.000 0.502 113 G N 0.798 109.629 108.800 0.050 0.000 2.162 113 G HA2 -0.379 3.583 3.960 0.003 0.000 0.260 113 G HA3 -0.379 3.583 3.960 0.003 0.000 0.260 113 G C -0.133 174.915 174.900 0.247 0.000 0.976 113 G CA 0.583 45.749 45.100 0.110 0.000 0.655 113 G HN 0.679 nan 8.290 nan 0.000 0.533 114 K N -0.007 120.491 120.400 0.163 0.000 2.368 114 K HA 0.455 4.777 4.320 0.003 0.000 0.282 114 K C -0.036 176.620 176.600 0.092 0.000 1.035 114 K CA -0.856 55.509 56.287 0.130 0.000 0.973 114 K CB 0.112 32.632 32.500 0.034 0.000 0.957 114 K HN 0.089 nan 8.250 nan 0.000 0.474 115 F N 5.896 125.738 119.950 -0.181 0.000 2.467 115 F HA 0.112 4.640 4.527 0.003 0.000 0.362 115 F C 0.367 175.968 175.800 -0.332 0.000 1.090 115 F CA -0.053 57.603 58.000 -0.573 0.000 1.202 115 F CB 0.467 39.160 39.000 -0.513 0.000 1.113 115 F HN 0.535 nan 8.300 nan 0.000 0.541 116 L N 5.083 125.861 121.223 -0.741 0.000 2.515 116 L HA 0.470 4.812 4.340 0.003 0.000 0.223 116 L C 1.038 177.650 176.870 -0.430 0.000 1.079 116 L CA 0.413 54.994 54.840 -0.432 0.000 0.857 116 L CB -0.279 41.583 42.059 -0.328 0.000 1.050 116 L HN 0.862 nan 8.230 nan 0.000 0.476 117 G N 0.347 108.632 108.800 -0.858 0.000 2.343 117 G HA2 0.372 4.334 3.960 0.003 0.000 0.289 117 G HA3 0.372 4.334 3.960 0.003 0.000 0.289 117 G C -1.535 173.068 174.900 -0.495 0.000 1.295 117 G CA -0.322 44.509 45.100 -0.448 0.000 0.869 117 G HN -0.039 nan 8.290 nan 0.000 0.522 118 M N -1.832 117.708 119.600 -0.101 0.000 2.682 118 M HA 0.784 5.266 4.480 0.003 0.000 0.272 118 M C -1.727 174.561 176.300 -0.020 0.000 1.232 118 M CA -1.105 54.202 55.300 0.012 0.000 0.849 118 M CB 2.164 34.924 32.600 0.267 0.000 1.695 118 M HN 0.685 nan 8.290 nan 0.000 0.481 119 V N 1.959 121.803 119.914 -0.116 0.000 2.443 119 V HA 0.576 4.698 4.120 0.003 0.000 0.293 119 V C -2.327 173.595 176.094 -0.286 0.000 1.021 119 V CA -1.314 60.748 62.300 -0.396 0.000 0.848 119 V CB 1.863 33.268 31.823 -0.696 0.000 0.998 119 V HN 0.713 nan 8.190 nan 0.000 0.424 120 P HA 0.223 nan 4.420 nan 0.000 0.275 120 P C 0.177 177.447 177.300 -0.051 0.000 1.227 120 P CA 0.041 63.123 63.100 -0.031 0.000 0.781 120 P CB 1.141 32.903 31.700 0.102 0.000 0.906 121 T N -0.981 113.546 114.554 -0.045 0.000 3.393 121 T HA 0.532 4.884 4.350 0.003 0.000 0.298 121 T C 0.706 175.355 174.700 -0.084 0.000 1.004 121 T CA 0.286 62.350 62.100 -0.059 0.000 0.956 121 T CB -0.455 68.352 68.868 -0.102 0.000 1.182 121 T HN 0.616 nan 8.240 nan 0.000 0.497 122 A N 1.874 124.667 122.820 -0.045 0.000 5.584 122 A HA -0.168 4.153 4.320 0.003 0.000 0.303 122 A C -0.030 177.545 177.584 -0.015 0.000 1.923 122 A CA 0.780 52.781 52.037 -0.061 0.000 0.717 122 A CB -1.756 17.049 19.000 -0.326 0.000 1.281 122 A HN 1.134 nan 8.150 nan 0.000 0.379 123 F N 2.411 122.269 119.950 -0.153 0.000 2.444 123 F HA 0.476 5.004 4.527 0.002 0.000 0.360 123 F C 1.008 176.774 175.800 -0.057 0.000 1.106 123 F CA 0.620 58.572 58.000 -0.079 0.000 1.170 123 F CB -0.215 38.759 39.000 -0.045 0.000 1.113 123 F HN 1.007 nan 8.300 nan 0.000 0.521 124 N N 3.644 121.959 118.700 -0.643 0.000 2.688 124 N HA -0.184 4.558 4.740 0.003 0.000 0.258 124 N C -0.164 175.252 175.510 -0.158 0.000 1.016 124 N CA 0.748 53.500 53.050 -0.497 0.000 0.747 124 N CB -0.940 37.112 38.487 -0.724 0.000 0.895 124 N HN 0.978 nan 8.380 nan 0.000 0.543 125 G N 0.576 109.292 108.800 -0.138 0.000 2.544 125 G HA2 0.297 4.259 3.960 0.003 0.000 0.242 125 G HA3 0.297 4.259 3.960 0.003 0.000 0.242 125 G C -0.417 174.453 174.900 -0.050 0.000 1.247 125 G CA -0.286 44.772 45.100 -0.070 0.000 0.840 125 G HN 0.601 nan 8.290 nan 0.000 0.578 126 H N -1.209 117.740 119.070 -0.202 0.000 2.771 126 H HA 0.658 5.216 4.556 0.003 0.000 0.367 126 H C -0.937 174.355 175.328 -0.060 0.000 1.172 126 H CA -0.661 55.297 56.048 -0.150 0.000 1.186 126 H CB 2.599 32.211 29.762 -0.251 0.000 1.790 126 H HN 0.417 nan 8.280 nan 0.000 0.556 127 V N 1.579 121.660 119.914 0.277 0.000 3.048 127 V HA 0.311 4.432 4.120 0.003 0.000 0.303 127 V C -1.661 174.625 176.094 0.320 0.000 1.214 127 V CA -0.416 62.064 62.300 0.300 0.000 0.984 127 V CB 2.465 34.324 31.823 0.060 0.000 1.054 127 V HN 1.000 nan 8.190 nan 0.000 0.430 128 Q N 3.511 123.425 119.800 0.189 0.000 2.534 128 Q HA 0.787 5.129 4.340 0.003 0.000 0.290 128 Q C -2.149 173.705 176.000 -0.243 0.000 0.991 128 Q CA -0.932 54.841 55.803 -0.051 0.000 0.783 128 Q CB 2.415 31.076 28.738 -0.129 0.000 1.470 128 Q HN 0.494 nan 8.270 nan 0.000 0.406 129 V N 1.693 121.387 119.914 -0.367 0.000 2.547 129 V HA 0.410 4.532 4.120 0.003 0.000 0.299 129 V C 0.197 176.000 176.094 -0.485 0.000 1.040 129 V CA -0.469 61.503 62.300 -0.547 0.000 0.913 129 V CB 1.575 32.981 31.823 -0.695 0.000 0.992 129 V HN 0.916 nan 8.190 nan 0.000 0.449 130 S N 3.230 118.537 115.700 -0.655 0.000 2.563 130 S HA 0.045 4.517 4.470 0.003 0.000 0.284 130 S C 0.953 175.430 174.600 -0.205 0.000 1.331 130 S CA -0.272 57.660 58.200 -0.447 0.000 1.047 130 S CB 0.266 63.203 63.200 -0.438 0.000 0.859 130 S HN 0.692 nan 8.310 nan 0.000 0.514 131 N N 2.121 120.771 118.700 -0.083 0.000 2.205 131 N HA -0.122 4.620 4.740 0.003 0.000 0.186 131 N C 1.104 176.599 175.510 -0.025 0.000 1.015 131 N CA 1.560 54.585 53.050 -0.042 0.000 0.862 131 N CB -0.570 37.914 38.487 -0.005 0.000 0.986 131 N HN 0.941 nan 8.380 nan 0.000 0.429 132 D N -1.080 119.305 120.400 -0.024 0.000 2.349 132 D HA 0.076 4.718 4.640 0.003 0.000 0.224 132 D C 1.223 177.537 176.300 0.023 0.000 1.029 132 D CA 0.734 54.735 54.000 0.002 0.000 0.879 132 D CB -0.459 40.344 40.800 0.005 0.000 0.906 132 D HN 0.215 nan 8.370 nan 0.000 0.528 133 G N 0.511 109.306 108.800 -0.008 0.000 2.184 133 G HA2 -0.390 3.572 3.960 0.003 0.000 0.264 133 G HA3 -0.390 3.572 3.960 0.003 0.000 0.264 133 G C 1.096 176.081 174.900 0.141 0.000 0.975 133 G CA 0.576 45.733 45.100 0.094 0.000 0.642 133 G HN 0.479 nan 8.290 nan 0.000 0.536 134 K N -0.696 119.717 120.400 0.020 0.000 2.284 134 K HA 0.139 4.461 4.320 0.003 0.000 0.198 134 K C 0.780 177.376 176.600 -0.006 0.000 1.048 134 K CA 0.631 56.938 56.287 0.033 0.000 0.987 134 K CB 0.150 32.660 32.500 0.018 0.000 0.800 134 K HN 0.174 nan 8.250 nan 0.000 0.486 135 K N 0.809 121.132 120.400 -0.128 0.000 2.435 135 K HA 0.432 4.754 4.320 0.003 0.000 0.251 135 K C -0.650 175.729 176.600 -0.368 0.000 0.954 135 K CA -0.591 55.593 56.287 -0.170 0.000 0.820 135 K CB 2.282 34.701 32.500 -0.135 0.000 1.292 135 K HN -0.094 nan 8.250 nan 0.000 0.436 136 I N 2.096 122.550 120.570 -0.194 0.000 2.377 136 I HA 0.329 4.501 4.170 0.003 0.000 0.293 136 I C -0.628 175.473 176.117 -0.027 0.000 0.987 136 I CA -0.860 60.295 61.300 -0.242 0.000 1.185 136 I CB 0.838 38.762 38.000 -0.128 0.000 1.341 136 I HN 0.375 nan 8.210 nan 0.000 0.455 137 Y N 3.765 124.111 120.300 0.077 0.000 2.331 137 Y HA 0.467 5.018 4.550 0.003 0.000 0.338 137 Y C 0.679 176.788 175.900 0.348 0.000 0.992 137 Y CA -0.978 57.258 58.100 0.226 0.000 1.121 137 Y CB 1.932 40.482 38.460 0.150 0.000 1.184 137 Y HN 0.504 nan 8.280 nan 0.000 0.469 138 T N 1.191 116.042 114.554 0.495 0.000 2.932 138 T HA 0.692 5.044 4.350 0.003 0.000 0.289 138 T C -0.742 174.026 174.700 0.114 0.000 1.039 138 T CA -1.008 61.253 62.100 0.268 0.000 1.024 138 T CB 2.166 71.099 68.868 0.109 0.000 1.090 138 T HN 0.706 nan 8.240 nan 0.000 0.496 139 M N 2.049 121.491 119.600 -0.263 0.000 2.263 139 M HA 0.597 5.079 4.480 0.003 0.000 0.295 139 M C -1.146 175.029 176.300 -0.209 0.000 1.028 139 M CA -0.143 54.921 55.300 -0.393 0.000 0.921 139 M CB 1.956 33.927 32.600 -1.049 0.000 1.601 139 M HN 1.040 nan 8.290 nan 0.000 0.440 140 T N 1.553 116.034 114.554 -0.122 0.000 2.711 140 T HA 0.632 4.984 4.350 0.003 0.000 0.302 140 T C -1.546 173.075 174.700 -0.131 0.000 1.373 140 T CA -0.321 61.697 62.100 -0.136 0.000 1.000 140 T CB 2.175 70.916 68.868 -0.212 0.000 1.483 140 T HN 0.687 nan 8.240 nan 0.000 0.499 141 T N 2.032 116.494 114.554 -0.153 0.000 2.848 141 T HA 0.690 5.042 4.350 0.003 0.000 0.285 141 T C -1.589 172.945 174.700 -0.277 0.000 0.995 141 T CA -0.244 61.781 62.100 -0.126 0.000 0.970 141 T CB 0.595 69.482 68.868 0.031 0.000 0.976 141 T HN 0.439 nan 8.240 nan 0.000 0.441 142 Y N 1.447 121.702 120.300 -0.076 0.000 2.509 142 Y HA 0.545 5.096 4.550 0.002 0.000 0.341 142 Y C 0.862 176.605 175.900 -0.262 0.000 1.038 142 Y CA -1.016 57.045 58.100 -0.066 0.000 1.089 142 Y CB 1.520 39.957 38.460 -0.039 0.000 1.241 142 Y HN 0.572 nan 8.280 nan 0.000 0.468 143 H N 0.314 119.469 119.070 0.141 0.000 2.747 143 H HA 0.205 4.763 4.556 0.003 0.000 0.371 143 H C 0.011 175.373 175.328 0.057 0.000 1.161 143 H CA -0.620 55.465 56.048 0.061 0.000 1.167 143 H CB 2.163 31.921 29.762 -0.006 0.000 1.732 143 H HN 0.806 nan 8.280 nan 0.000 0.544 144 E N 0.763 121.047 120.200 0.141 0.000 2.130 144 E HA -0.143 4.209 4.350 0.003 0.000 0.196 144 E C 0.571 177.210 176.600 0.065 0.000 0.998 144 E CA 1.041 57.482 56.400 0.069 0.000 0.806 144 E CB 0.339 30.064 29.700 0.042 0.000 0.738 144 E HN 0.217 nan 8.360 nan 0.000 0.459 145 R N -0.389 120.155 120.500 0.074 0.000 2.690 145 R HA 0.271 4.613 4.340 0.003 0.000 0.419 145 R C 0.713 177.035 176.300 0.036 0.000 1.090 145 R CA -0.112 56.014 56.100 0.043 0.000 1.064 145 R CB 0.165 30.475 30.300 0.017 0.000 1.391 145 R HN 0.205 nan 8.270 nan 0.000 0.586 146 I N -0.786 119.834 120.570 0.083 0.000 4.713 146 I HA -0.467 3.705 4.170 0.003 0.000 0.044 146 I C 1.350 177.414 176.117 -0.088 0.000 0.627 146 I CA 2.491 63.826 61.300 0.058 0.000 0.714 146 I CB -1.455 36.571 38.000 0.043 0.000 0.668 146 I HN 0.242 nan 8.210 nan 0.000 0.156 147 T N 0.294 114.777 114.554 -0.118 0.000 3.086 147 T HA 0.367 4.719 4.350 0.003 0.000 0.250 147 T C 0.357 174.933 174.700 -0.207 0.000 1.074 147 T CA 0.286 62.266 62.100 -0.200 0.000 0.988 147 T CB -0.051 68.743 68.868 -0.123 0.000 0.988 147 T HN 0.753 nan 8.240 nan 0.000 0.530 148 R N -0.783 119.627 120.500 -0.150 0.000 2.752 148 R HA 0.661 5.003 4.340 0.003 0.000 0.271 148 R C -0.098 176.190 176.300 -0.019 0.000 1.026 148 R CA -0.585 55.454 56.100 -0.102 0.000 0.901 148 R CB 0.490 30.755 30.300 -0.058 0.000 1.243 148 R HN 0.370 nan 8.270 nan 0.000 0.463 149 G N 0.987 109.796 108.800 0.016 0.000 2.710 149 G HA2 -0.193 3.769 3.960 0.003 0.000 0.668 149 G HA3 -0.193 3.769 3.960 0.003 0.000 0.668 149 G C -1.215 173.768 174.900 0.138 0.000 1.320 149 G CA -0.201 44.936 45.100 0.063 0.000 0.860 149 G HN 0.817 nan 8.290 nan 0.000 0.538 150 K N 0.131 120.588 120.400 0.095 0.000 2.401 150 K HA 0.328 4.650 4.320 0.003 0.000 0.278 150 K C 0.931 177.562 176.600 0.052 0.000 1.018 150 K CA -0.206 56.127 56.287 0.076 0.000 0.981 150 K CB 0.367 32.882 32.500 0.026 0.000 0.933 150 K HN 0.689 nan 8.250 nan 0.000 0.477 151 R N 2.086 122.574 120.500 -0.020 0.000 2.390 151 R HA 0.121 4.462 4.340 0.003 0.000 0.291 151 R C -1.121 175.073 176.300 -0.176 0.000 1.070 151 R CA -0.117 55.785 56.100 -0.329 0.000 1.014 151 R CB 0.840 30.982 30.300 -0.265 0.000 1.007 151 R HN 0.534 nan 8.270 nan 0.000 0.466 152 S N 3.392 118.991 115.700 -0.168 0.000 2.756 152 S HA 0.210 4.681 4.470 0.003 0.000 0.303 152 S C -1.566 173.035 174.600 0.003 0.000 1.135 152 S CA -0.916 57.262 58.200 -0.036 0.000 1.066 152 S CB 1.387 64.605 63.200 0.029 0.000 1.008 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 D N 2.558 122.942 120.400 -0.026 0.000 2.210 153 D HA 0.556 5.198 4.640 0.003 0.000 0.249 153 D C 0.004 176.322 176.300 0.030 0.000 1.078 153 D CA -0.155 53.837 54.000 -0.012 0.000 0.875 153 D CB 1.611 42.382 40.800 -0.048 0.000 1.175 153 D HN 0.385 nan 8.370 nan 0.000 0.440 154 V N -0.931 119.023 119.914 0.067 0.000 3.147 154 V HA 0.649 4.771 4.120 0.003 0.000 0.306 154 V C -0.754 175.407 176.094 0.112 0.000 1.209 154 V CA -0.916 61.456 62.300 0.121 0.000 1.023 154 V CB 1.859 33.818 31.823 0.226 0.000 1.059 154 V HN 0.191 nan 8.190 nan 0.000 0.435 155 V N 2.310 122.317 119.914 0.155 0.000 2.472 155 V HA 0.552 4.674 4.120 0.003 0.000 0.290 155 V C 0.027 176.291 176.094 0.282 0.000 1.037 155 V CA -0.233 62.192 62.300 0.209 0.000 0.908 155 V CB 1.412 33.367 31.823 0.219 0.000 0.985 155 V HN 1.043 nan 8.190 nan 0.000 0.454 156 E N 2.852 123.289 120.200 0.394 0.000 2.195 156 E HA 0.585 4.937 4.350 0.003 0.000 0.271 156 E C -1.428 175.490 176.600 0.531 0.000 0.923 156 E CA -0.740 55.966 56.400 0.510 0.000 0.790 156 E CB 2.632 32.817 29.700 0.809 0.000 1.155 156 E HN 0.408 nan 8.360 nan 0.000 0.402 157 V N 2.709 122.812 119.914 0.315 0.000 2.394 157 V HA 0.318 4.440 4.120 0.003 0.000 0.282 157 V C -1.002 175.168 176.094 0.126 0.000 1.031 157 V CA -0.678 61.809 62.300 0.312 0.000 0.881 157 V CB 0.275 32.197 31.823 0.165 0.000 0.982 157 V HN 0.594 nan 8.190 nan 0.000 0.451 158 W N 1.826 123.171 121.300 0.075 0.000 2.736 158 W HA 0.474 5.134 4.660 0.000 0.000 0.335 158 W C -0.087 176.438 176.519 0.010 0.000 1.059 158 W CA -0.924 56.449 57.345 0.048 0.000 1.226 158 W CB 1.187 30.712 29.460 0.108 0.000 1.416 158 W HN 0.565 nan 8.180 nan 0.000 0.505 159 D N 1.164 121.680 120.400 0.193 0.000 2.383 159 D HA 0.320 4.962 4.640 0.003 0.000 0.252 159 D C 1.077 177.486 176.300 0.181 0.000 1.166 159 D CA 0.473 54.552 54.000 0.132 0.000 0.879 159 D CB 1.517 42.365 40.800 0.081 0.000 1.164 159 D HN 0.432 nan 8.370 nan 0.000 0.462 160 A N 3.674 126.577 122.820 0.137 0.000 1.969 160 A HA -0.130 4.192 4.320 0.003 0.000 0.218 160 A C 1.619 179.320 177.584 0.194 0.000 1.169 160 A CA 1.164 53.309 52.037 0.180 0.000 0.635 160 A CB -0.111 19.021 19.000 0.221 0.000 0.810 160 A HN 0.648 nan 8.150 nan 0.000 0.445 161 D N -0.617 119.868 120.400 0.141 0.000 2.216 161 D HA 0.001 4.643 4.640 0.003 0.000 0.208 161 D C 1.622 177.985 176.300 0.105 0.000 0.960 161 D CA 0.785 54.848 54.000 0.105 0.000 0.861 161 D CB -0.080 40.762 40.800 0.070 0.000 0.985 161 D HN 0.175 nan 8.370 nan 0.000 0.493 162 K N 0.479 120.947 120.400 0.113 0.000 2.400 162 K HA 0.164 4.486 4.320 0.003 0.000 0.194 162 K C 0.661 177.364 176.600 0.172 0.000 1.033 162 K CA -0.125 56.232 56.287 0.117 0.000 1.021 162 K CB 0.551 33.102 32.500 0.085 0.000 0.808 162 K HN 0.176 nan 8.250 nan 0.000 0.505 163 L N 2.417 123.776 121.223 0.227 0.000 3.660 163 L HA -0.217 4.125 4.340 0.003 0.000 0.440 163 L C -0.259 176.929 176.870 0.529 0.000 1.262 163 L CA 0.738 55.786 54.840 0.347 0.000 0.837 163 L CB -2.285 39.911 42.059 0.227 0.000 1.689 163 L HN 0.231 nan 8.230 nan 0.000 0.890 164 T N -3.144 111.659 114.554 0.416 0.000 2.908 164 T HA 0.595 4.947 4.350 0.003 0.000 0.290 164 T C -0.476 174.068 174.700 -0.261 0.000 1.034 164 T CA -0.789 61.407 62.100 0.160 0.000 1.010 164 T CB 2.352 71.250 68.868 0.050 0.000 1.068 164 T HN 0.148 nan 8.240 nan 0.000 0.481 165 F N 1.578 120.915 119.950 -1.023 0.000 2.456 165 F HA 0.371 4.900 4.527 0.004 0.000 0.358 165 F C 0.991 176.451 175.800 -0.567 0.000 1.095 165 F CA -0.270 56.906 58.000 -1.375 0.000 1.216 165 F CB 0.746 39.037 39.000 -1.182 0.000 1.125 165 F HN 0.837 nan 8.300 nan 0.000 0.549 166 E N 3.013 122.410 120.200 -1.339 0.000 2.357 166 E HA 0.132 4.484 4.350 0.003 0.000 0.202 166 E C -0.442 175.487 176.600 -1.117 0.000 0.855 166 E CA -0.155 55.696 56.400 -0.916 0.000 1.048 166 E CB 0.612 30.050 29.700 -0.435 0.000 1.037 166 E HN 0.469 nan 8.360 nan 0.000 0.499 167 K N 1.146 120.858 120.400 -1.147 0.000 2.543 167 K HA 0.204 4.526 4.320 0.003 0.000 0.255 167 K C -1.837 174.677 176.600 -0.143 0.000 0.934 167 K CA -0.387 55.606 56.287 -0.490 0.000 0.810 167 K CB 2.392 34.768 32.500 -0.207 0.000 1.315 167 K HN -0.100 nan 8.250 nan 0.000 0.433 168 E N 4.831 125.138 120.200 0.179 0.000 2.166 168 E HA 0.354 4.706 4.350 0.003 0.000 0.275 168 E C -1.103 175.585 176.600 0.148 0.000 0.941 168 E CA -0.678 55.890 56.400 0.280 0.000 0.784 168 E CB 1.016 30.901 29.700 0.307 0.000 1.115 168 E HN 0.470 nan 8.360 nan 0.000 0.399 169 I N 3.443 124.100 120.570 0.145 0.000 2.382 169 I HA 0.180 4.352 4.170 0.003 0.000 0.286 169 I C -0.276 175.906 176.117 0.107 0.000 1.002 169 I CA -0.672 60.693 61.300 0.109 0.000 1.135 169 I CB 1.899 39.959 38.000 0.101 0.000 1.288 169 I HN 0.411 nan 8.210 nan 0.000 0.448 170 S N 7.116 122.862 115.700 0.078 0.000 2.531 170 S HA 0.482 4.954 4.470 0.003 0.000 0.279 170 S C -0.083 174.514 174.600 -0.004 0.000 1.305 170 S CA -0.421 57.801 58.200 0.037 0.000 1.058 170 S CB 0.505 63.714 63.200 0.017 0.000 0.899 170 S HN 0.333 nan 8.310 nan 0.000 0.493 171 L N 3.969 125.150 121.223 -0.069 0.000 2.322 171 L HA 0.571 4.913 4.340 0.003 0.000 0.269 171 L C -2.077 174.611 176.870 -0.302 0.000 1.012 171 L CA -2.623 52.068 54.840 -0.248 0.000 0.815 171 L CB 0.992 42.970 42.059 -0.135 0.000 1.295 171 L HN 0.371 nan 8.230 nan 0.000 0.438 172 P HA 0.114 nan 4.420 nan 0.000 0.272 172 P C -2.517 174.685 177.300 -0.164 0.000 1.223 172 P CA -1.417 61.511 63.100 -0.286 0.000 0.784 172 P CB -0.125 31.382 31.700 -0.323 0.000 0.923 173 P HA 0.085 nan 4.420 nan 0.000 0.225 173 P C 0.063 177.347 177.300 -0.026 0.000 1.768 173 P CA 0.256 63.321 63.100 -0.057 0.000 0.943 173 P CB -0.620 31.053 31.700 -0.044 0.000 1.936 174 K N -0.063 120.321 120.400 -0.027 0.000 2.637 174 K HA 0.162 4.484 4.320 0.003 0.000 0.184 174 K C 0.251 176.865 176.600 0.023 0.000 1.200 174 K CA -0.728 55.567 56.287 0.013 0.000 1.122 174 K CB 0.042 32.556 32.500 0.023 0.000 0.926 174 K HN -0.044 nan 8.250 nan 0.000 0.535 175 R N 0.658 121.154 120.500 -0.006 0.000 2.679 175 R HA 0.167 4.509 4.340 0.003 0.000 0.268 175 R C 0.065 176.364 176.300 -0.001 0.000 1.044 175 R CA -0.494 55.593 56.100 -0.021 0.000 1.105 175 R CB 0.331 30.590 30.300 -0.068 0.000 0.989 175 R HN 0.027 nan 8.270 nan 0.000 0.447 176 V N 3.189 123.086 119.914 -0.027 0.000 2.540 176 V HA 0.001 4.123 4.120 0.003 0.000 0.297 176 V C -0.360 175.748 176.094 0.024 0.000 1.024 176 V CA 0.473 62.803 62.300 0.050 0.000 1.105 176 V CB 0.270 32.108 31.823 0.024 0.000 0.938 176 V HN 0.845 nan 8.190 nan 0.000 0.482 177 Q N 5.622 125.512 119.800 0.150 0.000 2.368 177 Q HA 0.707 5.049 4.340 0.003 0.000 0.256 177 Q C 0.131 176.280 176.000 0.249 0.000 0.980 177 Q CA 0.127 56.050 55.803 0.199 0.000 0.887 177 Q CB 1.725 30.631 28.738 0.279 0.000 1.221 177 Q HN 1.066 nan 8.270 nan 0.000 0.458 178 G N 1.321 110.295 108.800 0.289 0.000 2.349 178 G HA2 0.257 4.219 3.960 0.003 0.000 0.294 178 G HA3 0.257 4.219 3.960 0.003 0.000 0.294 178 G C -1.264 173.824 174.900 0.313 0.000 1.380 178 G CA -1.050 44.240 45.100 0.316 0.000 0.811 178 G HN 0.405 nan 8.290 nan 0.000 0.519 179 L N 0.531 121.901 121.223 0.245 0.000 2.473 179 L HA 0.195 4.536 4.340 0.003 0.000 0.268 179 L C 0.507 177.420 176.870 0.071 0.000 1.215 179 L CA -0.555 54.316 54.840 0.051 0.000 0.823 179 L CB 0.350 42.378 42.059 -0.050 0.000 1.099 179 L HN 0.457 nan 8.230 nan 0.000 0.483 180 N N 1.661 120.242 118.700 -0.198 0.000 3.303 180 N HA 0.090 4.832 4.740 0.003 0.000 0.304 180 N C -0.802 174.674 175.510 -0.057 0.000 1.302 180 N CA 0.042 52.955 53.050 -0.228 0.000 1.213 180 N CB -0.129 38.145 38.487 -0.356 0.000 1.481 180 N HN 0.350 nan 8.380 nan 0.000 0.546 181 Y N 0.590 120.993 120.300 0.171 0.000 2.497 181 Y HA -0.047 4.505 4.550 0.004 0.000 0.334 181 Y C 1.758 177.765 175.900 0.179 0.000 1.199 181 Y CA -0.226 57.995 58.100 0.203 0.000 1.425 181 Y CB 0.734 39.349 38.460 0.259 0.000 1.291 181 Y HN 0.184 nan 8.280 nan 0.000 0.562 182 D N 2.488 123.067 120.400 0.298 0.000 2.133 182 D HA -0.166 4.476 4.640 0.003 0.000 0.195 182 D C 2.110 178.525 176.300 0.192 0.000 0.997 182 D CA 1.714 55.841 54.000 0.211 0.000 0.840 182 D CB -0.415 40.484 40.800 0.165 0.000 0.947 182 D HN 0.892 nan 8.370 nan 0.000 0.452 183 G N -0.148 108.764 108.800 0.186 0.000 2.776 183 G HA2 -0.062 3.900 3.960 0.003 0.000 0.209 183 G HA3 -0.062 3.900 3.960 0.003 0.000 0.209 183 G C 1.425 176.317 174.900 -0.013 0.000 1.145 183 G CA -0.060 45.085 45.100 0.076 0.000 0.791 183 G HN 0.267 nan 8.290 nan 0.000 0.530 184 L N -1.241 120.025 121.223 0.070 0.000 2.509 184 L HA 0.374 4.716 4.340 0.003 0.000 0.222 184 L C 0.083 177.009 176.870 0.094 0.000 1.123 184 L CA 0.102 54.928 54.840 -0.024 0.000 0.856 184 L CB 0.270 42.364 42.059 0.058 0.000 0.985 184 L HN 0.173 nan 8.230 nan 0.000 0.456 185 F N 0.959 120.896 119.950 -0.023 0.000 3.152 185 F HA 0.460 4.989 4.527 0.003 0.000 0.367 185 F C -0.462 175.341 175.800 0.006 0.000 1.272 185 F CA -0.789 57.202 58.000 -0.015 0.000 1.172 185 F CB 0.428 39.465 39.000 0.062 0.000 1.552 185 F HN -0.243 nan 8.300 nan 0.000 0.616 186 R N 2.884 123.233 120.500 -0.252 0.000 3.045 186 R HA 0.616 4.958 4.340 0.003 0.000 0.245 186 R C -1.126 175.007 176.300 -0.277 0.000 1.333 186 R CA -0.803 55.158 56.100 -0.232 0.000 1.036 186 R CB 2.032 32.246 30.300 -0.144 0.000 1.340 186 R HN 0.716 nan 8.270 nan 0.000 0.488 187 Q N -0.832 118.870 119.800 -0.164 0.000 2.462 187 Q HA 0.410 4.752 4.340 0.003 0.000 0.285 187 Q C -0.891 175.091 176.000 -0.030 0.000 1.035 187 Q CA -0.909 54.832 55.803 -0.103 0.000 0.799 187 Q CB 1.647 30.354 28.738 -0.052 0.000 1.452 187 Q HN 0.616 nan 8.270 nan 0.000 0.404 188 T N -1.062 113.516 114.554 0.040 0.000 2.856 188 T HA 0.076 4.428 4.350 0.003 0.000 0.306 188 T C 0.994 175.738 174.700 0.073 0.000 1.062 188 T CA 0.439 62.601 62.100 0.102 0.000 1.083 188 T CB 0.707 69.696 68.868 0.202 0.000 0.984 188 T HN 0.618 nan 8.240 nan 0.000 0.542 189 T N 1.531 116.131 114.554 0.077 0.000 2.737 189 T HA -0.147 4.205 4.350 0.003 0.000 0.269 189 T C 1.597 176.329 174.700 0.054 0.000 1.040 189 T CA 1.818 63.955 62.100 0.061 0.000 1.142 189 T CB -0.592 68.316 68.868 0.067 0.000 0.861 189 T HN 0.948 nan 8.240 nan 0.000 0.456 190 D N 0.540 120.980 120.400 0.067 0.000 2.363 190 D HA 0.120 4.762 4.640 0.003 0.000 0.220 190 D C 1.573 177.887 176.300 0.023 0.000 0.994 190 D CA 0.881 54.910 54.000 0.049 0.000 0.890 190 D CB -0.858 39.980 40.800 0.063 0.000 0.906 190 D HN 0.475 nan 8.370 nan 0.000 0.530 191 G N 0.608 109.424 108.800 0.026 0.000 2.184 191 G HA2 -0.398 3.564 3.960 0.003 0.000 0.264 191 G HA3 -0.398 3.564 3.960 0.003 0.000 0.264 191 G C 1.095 175.957 174.900 -0.062 0.000 0.975 191 G CA 0.596 45.702 45.100 0.008 0.000 0.642 191 G HN 0.483 nan 8.290 nan 0.000 0.536 192 K N -1.115 119.200 120.400 -0.141 0.000 2.305 192 K HA 0.294 4.616 4.320 0.003 0.000 0.199 192 K C 0.074 176.159 176.600 -0.857 0.000 1.047 192 K CA 0.528 56.539 56.287 -0.459 0.000 0.976 192 K CB 0.244 32.437 32.500 -0.512 0.000 0.765 192 K HN 0.402 nan 8.250 nan 0.000 0.474 193 F N 0.480 120.400 119.950 -0.049 0.000 2.529 193 F HA 0.400 4.929 4.527 0.003 0.000 0.320 193 F C -0.007 175.709 175.800 -0.140 0.000 1.118 193 F CA -1.101 56.846 58.000 -0.089 0.000 0.915 193 F CB 1.298 40.263 39.000 -0.059 0.000 1.161 193 F HN -0.278 nan 8.300 nan 0.000 0.445 194 I N 3.458 123.998 120.570 -0.050 0.000 2.428 194 I HA 0.414 4.586 4.170 0.003 0.000 0.289 194 I C -0.788 175.262 176.117 -0.112 0.000 1.019 194 I CA -0.704 60.499 61.300 -0.162 0.000 1.351 194 I CB 1.271 39.114 38.000 -0.263 0.000 1.412 194 I HN 0.229 nan 8.210 nan 0.000 0.513 195 V N 7.371 127.166 119.914 -0.198 0.000 2.443 195 V HA 0.450 4.572 4.120 0.003 0.000 0.293 195 V C -0.426 175.544 176.094 -0.207 0.000 1.021 195 V CA -0.602 61.521 62.300 -0.294 0.000 0.848 195 V CB 1.384 32.850 31.823 -0.594 0.000 0.998 195 V HN 0.525 nan 8.190 nan 0.000 0.424 196 L N 2.322 123.484 121.223 -0.101 0.000 2.371 196 L HA 0.901 5.243 4.340 0.003 0.000 0.262 196 L C -0.616 176.210 176.870 -0.073 0.000 1.006 196 L CA -0.976 53.874 54.840 0.017 0.000 0.818 196 L CB 1.843 44.025 42.059 0.204 0.000 1.354 196 L HN 0.461 nan 8.230 nan 0.000 0.415 197 Q N 1.780 121.496 119.800 -0.139 0.000 2.267 197 Q HA 0.477 4.819 4.340 0.003 0.000 0.255 197 Q C -1.184 174.748 176.000 -0.113 0.000 0.923 197 Q CA 0.206 55.869 55.803 -0.232 0.000 0.925 197 Q CB 0.899 29.300 28.738 -0.562 0.000 1.195 197 Q HN 0.742 nan 8.270 nan 0.000 0.417 198 N N 1.805 120.495 118.700 -0.017 0.000 2.430 198 N HA 0.793 5.535 4.740 0.003 0.000 0.298 198 N C -1.550 174.059 175.510 0.165 0.000 1.130 198 N CA -0.399 52.692 53.050 0.068 0.000 0.894 198 N CB 1.961 40.503 38.487 0.092 0.000 1.209 198 N HN 0.617 nan 8.380 nan 0.000 0.503 199 A N -0.079 122.848 122.820 0.179 0.000 2.456 199 A HA 0.431 4.753 4.320 0.003 0.000 0.288 199 A C 0.155 177.818 177.584 0.132 0.000 1.042 199 A CA -0.583 51.585 52.037 0.217 0.000 0.738 199 A CB 0.552 19.744 19.000 0.320 0.000 1.266 199 A HN 0.614 nan 8.150 nan 0.000 0.407 200 S N 1.794 117.554 115.700 0.101 0.000 2.559 200 S HA 0.201 4.673 4.470 0.003 0.000 0.226 200 S C -0.541 174.092 174.600 0.055 0.000 1.000 200 S CA 0.482 58.724 58.200 0.070 0.000 0.948 200 S CB -0.380 62.854 63.200 0.056 0.000 0.870 200 S HN 0.618 nan 8.310 nan 0.000 0.497 201 P HA 0.453 nan 4.420 nan 0.000 0.255 201 P C 0.360 177.701 177.300 0.068 0.000 1.248 201 P CA 0.015 63.151 63.100 0.059 0.000 0.807 201 P CB -0.092 31.626 31.700 0.030 0.000 1.150 202 A N 1.435 124.293 122.820 0.063 0.000 2.540 202 A HA 0.343 4.665 4.320 0.003 0.000 0.239 202 A C 0.749 178.400 177.584 0.112 0.000 1.061 202 A CA 0.297 52.376 52.037 0.071 0.000 0.758 202 A CB -0.269 18.765 19.000 0.056 0.000 0.991 202 A HN 0.390 nan 8.150 nan 0.000 0.502 203 T N 0.227 114.864 114.554 0.139 0.000 2.909 203 T HA 0.686 5.038 4.350 0.003 0.000 0.286 203 T C -0.006 174.781 174.700 0.145 0.000 1.002 203 T CA 0.142 62.364 62.100 0.203 0.000 1.074 203 T CB 0.972 70.040 68.868 0.334 0.000 0.984 203 T HN 1.804 nan 8.240 nan 0.000 0.495 204 S N 1.918 117.697 115.700 0.133 0.000 2.615 204 S HA 0.661 5.133 4.470 0.003 0.000 0.269 204 S C -1.177 173.470 174.600 0.078 0.000 1.161 204 S CA -1.156 57.105 58.200 0.103 0.000 0.817 204 S CB 0.862 64.122 63.200 0.101 0.000 1.131 204 S HN 0.799 nan 8.310 nan 0.000 0.467 205 I N 1.471 122.082 120.570 0.068 0.000 2.354 205 I HA 0.572 4.744 4.170 0.003 0.000 0.292 205 I C 0.754 176.886 176.117 0.025 0.000 0.989 205 I CA -0.584 60.728 61.300 0.021 0.000 1.188 205 I CB 1.639 39.656 38.000 0.029 0.000 1.342 205 I HN 0.925 nan 8.210 nan 0.000 0.457 206 G N 7.075 115.892 108.800 0.028 0.000 2.367 206 G HA2 0.645 4.606 3.960 0.003 0.000 0.314 206 G HA3 0.645 4.606 3.960 0.003 0.000 0.314 206 G C -0.634 174.159 174.900 -0.179 0.000 1.130 206 G CA -0.365 44.735 45.100 -0.000 0.000 0.864 206 G HN 0.345 nan 8.290 nan 0.000 0.486 207 I N 1.888 122.202 120.570 -0.425 0.000 2.436 207 I HA 0.316 4.488 4.170 0.003 0.000 0.289 207 I C -0.395 175.552 176.117 -0.283 0.000 1.010 207 I CA -0.974 60.163 61.300 -0.271 0.000 1.098 207 I CB 1.434 39.293 38.000 -0.234 0.000 1.266 207 I HN 0.048 nan 8.210 nan 0.000 0.434 208 V N 5.059 124.943 119.914 -0.049 0.000 2.417 208 V HA 0.258 4.380 4.120 0.003 0.000 0.291 208 V C -0.042 176.119 176.094 0.113 0.000 1.024 208 V CA -0.649 61.667 62.300 0.028 0.000 0.861 208 V CB 2.054 33.904 31.823 0.044 0.000 0.985 208 V HN 0.645 nan 8.190 nan 0.000 0.436 209 D N 4.167 124.643 120.400 0.127 0.000 2.336 209 D HA 0.156 4.798 4.640 0.003 0.000 0.249 209 D C 0.927 177.152 176.300 -0.125 0.000 1.213 209 D CA 0.033 54.048 54.000 0.026 0.000 0.870 209 D CB 1.949 42.837 40.800 0.147 0.000 1.076 209 D HN 0.247 nan 8.370 nan 0.000 0.483 210 V N 4.755 124.509 119.914 -0.267 0.000 2.295 210 V HA -0.248 3.874 4.120 0.003 0.000 0.246 210 V C 2.508 178.519 176.094 -0.139 0.000 1.049 210 V CA 2.161 64.333 62.300 -0.214 0.000 1.024 210 V CB -0.777 30.904 31.823 -0.237 0.000 0.648 210 V HN 0.718 nan 8.190 nan 0.000 0.447 211 A N -0.254 122.469 122.820 -0.162 0.000 1.908 211 A HA -0.256 4.066 4.320 0.003 0.000 0.218 211 A C 2.265 179.814 177.584 -0.059 0.000 1.181 211 A CA 2.115 54.093 52.037 -0.099 0.000 0.627 211 A CB -0.424 18.512 19.000 -0.106 0.000 0.818 211 A HN 0.567 nan 8.150 nan 0.000 0.445 212 K N -1.764 118.607 120.400 -0.049 0.000 2.365 212 K HA 0.183 4.504 4.320 0.003 0.000 0.197 212 K C 0.998 177.595 176.600 -0.004 0.000 1.042 212 K CA 0.468 56.748 56.287 -0.013 0.000 0.987 212 K CB -0.104 32.404 32.500 0.014 0.000 0.779 212 K HN 0.687 nan 8.250 nan 0.000 0.484 213 G N 2.744 111.535 108.800 -0.016 0.000 2.246 213 G HA2 -0.201 3.761 3.960 0.003 0.000 0.273 213 G HA3 -0.201 3.761 3.960 0.003 0.000 0.273 213 G C -0.889 174.033 174.900 0.037 0.000 1.055 213 G CA 0.328 45.428 45.100 0.000 0.000 0.851 213 G HN 0.258 nan 8.290 nan 0.000 0.500 214 D N -1.512 118.920 120.400 0.053 0.000 2.819 214 D HA 0.377 5.019 4.640 0.003 0.000 0.232 214 D C -0.472 175.912 176.300 0.140 0.000 1.160 214 D CA -0.643 53.415 54.000 0.096 0.000 0.858 214 D CB 1.078 41.926 40.800 0.081 0.000 1.610 214 D HN 0.115 nan 8.370 nan 0.000 0.481 215 Y N 1.638 121.962 120.300 0.040 0.000 2.480 215 Y HA 0.221 4.772 4.550 0.003 0.000 0.341 215 Y C 1.174 177.101 175.900 0.045 0.000 1.031 215 Y CA 0.323 58.449 58.100 0.044 0.000 1.295 215 Y CB 0.572 39.053 38.460 0.036 0.000 1.162 215 Y HN 0.186 nan 8.280 nan 0.000 0.523 216 V N 1.154 120.954 119.914 -0.190 0.000 3.502 216 V HA 0.423 4.545 4.120 0.003 0.000 0.288 216 V C -0.506 175.497 176.094 -0.153 0.000 1.461 216 V CA 0.308 62.557 62.300 -0.085 0.000 1.029 216 V CB 0.516 32.337 31.823 -0.004 0.000 0.843 216 V HN 0.620 nan 8.190 nan 0.000 0.438 217 E N 0.103 120.098 120.200 -0.341 0.000 2.363 217 E HA 0.433 4.785 4.350 0.003 0.000 0.281 217 E C -2.191 174.246 176.600 -0.271 0.000 0.953 217 E CA -0.266 56.000 56.400 -0.223 0.000 0.778 217 E CB 1.929 31.519 29.700 -0.183 0.000 1.220 217 E HN 0.224 nan 8.360 nan 0.000 0.431 218 D N 3.555 123.921 120.400 -0.057 0.000 2.471 218 D HA 0.295 4.937 4.640 0.003 0.000 0.245 218 D C -0.913 175.408 176.300 0.037 0.000 1.116 218 D CA -0.443 53.587 54.000 0.049 0.000 0.853 218 D CB 1.681 42.587 40.800 0.178 0.000 1.123 218 D HN 0.258 nan 8.370 nan 0.000 0.540 219 V N 4.522 124.460 119.914 0.040 0.000 2.267 219 V HA 0.051 4.173 4.120 0.003 0.000 0.254 219 V C 1.875 178.003 176.094 0.058 0.000 1.144 219 V CA -0.049 62.279 62.300 0.047 0.000 0.992 219 V CB 0.139 32.015 31.823 0.088 0.000 1.199 219 V HN 0.647 nan 8.190 nan 0.000 0.493 220 T N 0.524 115.107 114.554 0.047 0.000 3.035 220 T HA -0.076 4.276 4.350 0.003 0.000 0.268 220 T C 1.899 176.623 174.700 0.039 0.000 1.109 220 T CA 0.955 63.084 62.100 0.049 0.000 1.119 220 T CB 0.027 68.920 68.868 0.041 0.000 0.900 220 T HN 0.612 nan 8.240 nan 0.000 0.503 221 A N 1.563 124.400 122.820 0.028 0.000 2.076 221 A HA 0.358 4.680 4.320 0.003 0.000 0.220 221 A C 2.488 180.090 177.584 0.029 0.000 1.160 221 A CA 1.311 53.358 52.037 0.017 0.000 0.653 221 A CB -1.011 17.988 19.000 -0.002 0.000 0.801 221 A HN 0.745 nan 8.150 nan 0.000 0.455 222 A N -0.630 122.221 122.820 0.052 0.000 2.259 222 A HA 0.585 4.907 4.320 0.003 0.000 0.208 222 A C 1.199 178.832 177.584 0.083 0.000 1.201 222 A CA 0.514 52.594 52.037 0.071 0.000 0.824 222 A CB -0.969 18.090 19.000 0.100 0.000 0.838 222 A HN 1.032 nan 8.150 nan 0.000 0.485 223 A N -0.767 122.094 122.820 0.069 0.000 2.565 223 A HA 0.405 4.727 4.320 0.003 0.000 0.237 223 A C 1.675 179.299 177.584 0.066 0.000 1.053 223 A CA 0.754 52.834 52.037 0.072 0.000 0.755 223 A CB -0.635 18.395 19.000 0.050 0.000 0.980 223 A HN 1.994 nan 8.150 nan 0.000 0.506 224 G N 0.597 109.444 108.800 0.078 0.000 2.159 224 G HA2 -0.253 3.709 3.960 0.003 0.000 0.256 224 G HA3 -0.253 3.709 3.960 0.003 0.000 0.256 224 G C 0.339 175.288 174.900 0.082 0.000 0.977 224 G CA 0.376 45.510 45.100 0.056 0.000 0.652 224 G HN 1.219 nan 8.290 nan 0.000 0.531 225 c N -0.767 117.916 118.600 0.138 0.000 2.531 225 c HA 0.925 5.497 4.570 0.003 0.000 0.369 225 c C 0.120 174.418 174.090 0.347 0.000 1.258 225 c CA -0.864 55.571 56.329 0.176 0.000 1.876 225 c CB 1.647 44.231 42.510 0.123 0.000 2.256 225 c HN 0.517 nan 8.230 nan 0.000 0.510 226 W N 1.172 122.484 121.300 0.020 0.000 3.439 226 W HA 0.474 5.135 4.660 0.003 0.000 0.323 226 W C -0.533 176.003 176.519 0.027 0.000 1.174 226 W CA 0.214 57.569 57.345 0.018 0.000 1.224 226 W CB 1.677 31.134 29.460 -0.005 0.000 1.348 226 W HN 1.226 nan 8.180 nan 0.000 0.498 227 S N 1.807 117.217 115.700 -0.483 0.000 3.661 227 S HA -0.168 4.304 4.470 0.003 0.000 0.772 227 S C -1.854 172.670 174.600 -0.127 0.000 1.194 227 S CA -0.281 57.697 58.200 -0.371 0.000 1.148 227 S CB -1.110 61.961 63.200 -0.214 0.000 0.564 227 S HN 0.899 nan 8.310 nan 0.000 0.482 228 V N 2.014 121.867 119.914 -0.101 0.000 2.444 228 V HA 0.670 4.792 4.120 0.003 0.000 0.294 228 V C -0.155 175.950 176.094 0.018 0.000 1.022 228 V CA -0.499 61.764 62.300 -0.062 0.000 0.850 228 V CB 1.283 32.963 31.823 -0.238 0.000 0.992 228 V HN 0.782 nan 8.190 nan 0.000 0.426 229 I N 7.467 128.093 120.570 0.093 0.000 2.405 229 I HA 0.414 4.585 4.170 0.003 0.000 0.280 229 I C -2.460 173.689 176.117 0.053 0.000 1.027 229 I CA -1.790 59.564 61.300 0.091 0.000 1.161 229 I CB 1.670 39.762 38.000 0.154 0.000 1.300 229 I HN 0.427 nan 8.210 nan 0.000 0.463 230 P HA 0.120 nan 4.420 nan 0.000 0.272 230 P C -0.977 176.277 177.300 -0.077 0.000 1.223 230 P CA -0.411 62.710 63.100 0.036 0.000 0.784 230 P CB 0.452 32.173 31.700 0.035 0.000 0.923 231 Q N 3.531 123.248 119.800 -0.138 0.000 2.377 231 Q HA 0.170 4.512 4.340 0.003 0.000 0.249 231 Q C -1.695 174.353 176.000 0.081 0.000 1.005 231 Q CA -1.578 54.084 55.803 -0.235 0.000 0.912 231 Q CB 0.711 29.245 28.738 -0.339 0.000 1.223 231 Q HN 0.347 nan 8.270 nan 0.000 0.459 232 P HA -0.135 nan 4.420 nan 0.000 0.230 232 P C 0.387 177.777 177.300 0.149 0.000 1.158 232 P CA 0.955 64.148 63.100 0.156 0.000 0.769 232 P CB 0.235 32.025 31.700 0.151 0.000 0.807 233 N N -1.049 117.776 118.700 0.208 0.000 2.270 233 N HA 0.032 4.774 4.740 0.003 0.000 0.198 233 N C 0.231 175.812 175.510 0.117 0.000 1.117 233 N CA 0.090 53.228 53.050 0.147 0.000 0.845 233 N CB 0.132 38.711 38.487 0.155 0.000 0.980 233 N HN 0.067 nan 8.380 nan 0.000 0.486 234 R N 0.041 120.604 120.500 0.106 0.000 2.725 234 R HA 0.339 4.681 4.340 0.003 0.000 0.277 234 R C -1.946 174.393 176.300 0.066 0.000 0.987 234 R CA -1.566 54.577 56.100 0.072 0.000 0.901 234 R CB 2.319 32.653 30.300 0.056 0.000 1.207 234 R HN -0.094 nan 8.270 nan 0.000 0.463 235 P HA -0.052 nan 4.420 nan 0.000 0.220 235 P C -0.018 177.342 177.300 0.101 0.000 1.152 235 P CA 1.123 64.268 63.100 0.075 0.000 0.812 235 P CB 0.471 32.213 31.700 0.071 0.000 0.792 236 R N -0.834 119.718 120.500 0.086 0.000 2.635 236 R HA 0.369 4.711 4.340 0.003 0.000 0.393 236 R C -0.464 175.871 176.300 0.059 0.000 1.070 236 R CA -0.046 56.120 56.100 0.111 0.000 1.118 236 R CB 0.822 31.177 30.300 0.093 0.000 1.341 236 R HN -0.029 nan 8.270 nan 0.000 0.628 237 S N 0.950 116.676 115.700 0.044 0.000 2.536 237 S HA 0.775 5.247 4.470 0.003 0.000 0.298 237 S C -0.848 173.756 174.600 0.007 0.000 1.083 237 S CA -0.664 57.489 58.200 -0.079 0.000 0.995 237 S CB 1.377 64.515 63.200 -0.104 0.000 1.058 237 S HN 0.319 nan 8.310 nan 0.000 0.488 238 F N -0.779 119.101 119.950 -0.117 0.000 2.686 238 F HA 0.783 5.313 4.527 0.004 0.000 0.311 238 F C -1.307 174.417 175.800 -0.127 0.000 1.128 238 F CA -1.363 56.556 58.000 -0.134 0.000 0.946 238 F CB 1.016 39.961 39.000 -0.091 0.000 1.336 238 F HN 0.379 nan 8.300 nan 0.000 0.457 239 M N 1.258 120.918 119.600 0.100 0.000 2.662 239 M HA 0.674 5.155 4.480 0.003 0.000 0.310 239 M C -0.833 175.568 176.300 0.169 0.000 1.204 239 M CA -0.770 54.556 55.300 0.043 0.000 0.891 239 M CB 2.575 35.164 32.600 -0.017 0.000 1.732 239 M HN 0.846 nan 8.290 nan 0.000 0.467 240 T N 1.045 115.666 114.554 0.111 0.000 2.903 240 T HA 0.706 5.058 4.350 0.003 0.000 0.299 240 T C -1.399 173.342 174.700 0.069 0.000 1.093 240 T CA -0.631 61.534 62.100 0.107 0.000 1.002 240 T CB 1.108 70.053 68.868 0.128 0.000 1.127 240 T HN 0.540 nan 8.240 nan 0.000 0.488 241 I N 3.177 123.789 120.570 0.071 0.000 2.342 241 I HA 0.396 4.568 4.170 0.003 0.000 0.291 241 I C 0.208 176.382 176.117 0.094 0.000 1.010 241 I CA -0.600 60.734 61.300 0.057 0.000 1.308 241 I CB 0.774 38.789 38.000 0.026 0.000 1.400 241 I HN 0.566 nan 8.210 nan 0.000 0.488 242 c N 3.520 122.151 118.600 0.052 0.000 2.486 242 c HA 0.411 4.983 4.570 0.003 0.000 0.348 242 c C 1.889 175.964 174.090 -0.026 0.000 1.203 242 c CA -0.509 55.835 56.329 0.026 0.000 1.911 242 c CB 1.315 43.825 42.510 -0.000 0.000 2.340 242 c HN 0.998 nan 8.230 nan 0.000 0.511 243 G N 0.790 109.570 108.800 -0.032 0.000 2.501 243 G HA2 -0.185 3.777 3.960 0.003 0.000 0.220 243 G HA3 -0.185 3.777 3.960 0.003 0.000 0.220 243 G C 0.919 175.733 174.900 -0.143 0.000 1.114 243 G CA 1.325 46.379 45.100 -0.077 0.000 0.757 243 G HN 0.935 nan 8.290 nan 0.000 0.559 244 D N -0.644 119.665 120.400 -0.151 0.000 2.349 244 D HA 0.165 4.807 4.640 0.003 0.000 0.224 244 D C 1.724 177.827 176.300 -0.329 0.000 1.029 244 D CA 0.657 54.542 54.000 -0.191 0.000 0.879 244 D CB -0.561 40.161 40.800 -0.129 0.000 0.906 244 D HN 0.456 nan 8.370 nan 0.000 0.528 245 G N -0.814 107.694 108.800 -0.488 0.000 2.159 245 G HA2 -0.140 3.821 3.960 0.003 0.000 0.256 245 G HA3 -0.140 3.821 3.960 0.003 0.000 0.256 245 G C 0.548 175.115 174.900 -0.556 0.000 0.977 245 G CA 0.163 44.651 45.100 -1.021 0.000 0.652 245 G HN 0.835 nan 8.290 nan 0.000 0.531 246 G N -1.110 107.542 108.800 -0.245 0.000 2.820 246 G HA2 0.770 4.732 3.960 0.003 0.000 0.291 246 G HA3 0.770 4.732 3.960 0.003 0.000 0.291 246 G C -0.493 174.389 174.900 -0.031 0.000 1.323 246 G CA -1.117 43.925 45.100 -0.097 0.000 1.055 246 G HN 0.672 nan 8.290 nan 0.000 0.520 247 L N -0.050 121.171 121.223 -0.003 0.000 2.346 247 L HA 0.484 4.826 4.340 0.003 0.000 0.276 247 L C -0.891 175.978 176.870 -0.000 0.000 1.006 247 L CA -0.851 53.995 54.840 0.011 0.000 0.817 247 L CB 2.030 44.112 42.059 0.039 0.000 1.272 247 L HN 0.333 nan 8.230 nan 0.000 0.421 248 L N 2.343 123.564 121.223 -0.003 0.000 2.282 248 L HA 0.522 4.864 4.340 0.003 0.000 0.288 248 L C -0.192 176.638 176.870 -0.065 0.000 1.033 248 L CA 0.468 55.292 54.840 -0.027 0.000 0.807 248 L CB 1.610 43.660 42.059 -0.014 0.000 1.209 248 L HN 0.499 nan 8.230 nan 0.000 0.423 249 T N 6.440 120.930 114.554 -0.107 0.000 2.795 249 T HA 0.584 4.936 4.350 0.003 0.000 0.282 249 T C -0.331 174.196 174.700 -0.288 0.000 0.980 249 T CA -0.257 61.726 62.100 -0.196 0.000 1.012 249 T CB 0.809 69.594 68.868 -0.137 0.000 0.936 249 T HN 0.318 nan 8.240 nan 0.000 0.457 250 I N 4.097 124.338 120.570 -0.549 0.000 2.406 250 I HA 0.364 4.536 4.170 0.003 0.000 0.290 250 I C -0.305 175.443 176.117 -0.615 0.000 0.999 250 I CA -0.918 60.001 61.300 -0.634 0.000 1.124 250 I CB 1.679 39.100 38.000 -0.965 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.588 126.082 118.700 -0.342 0.000 2.476 251 N HA 0.458 5.200 4.740 0.003 0.000 0.257 251 N C -0.556 174.842 175.510 -0.187 0.000 0.970 251 N CA -0.475 52.438 53.050 -0.230 0.000 0.938 251 N CB 2.372 40.773 38.487 -0.143 0.000 1.144 251 N HN 0.439 nan 8.380 nan 0.000 0.500 252 L N 0.902 122.025 121.223 -0.167 0.000 2.350 252 L HA 0.442 4.784 4.340 0.003 0.000 0.275 252 L C 1.583 178.359 176.870 -0.156 0.000 1.099 252 L CA -0.663 54.066 54.840 -0.185 0.000 0.808 252 L CB 0.735 42.633 42.059 -0.269 0.000 1.149 252 L HN 0.434 nan 8.230 nan 0.000 0.442 253 G N 0.899 109.605 108.800 -0.157 0.000 2.621 253 G HA2 0.116 4.078 3.960 0.003 0.000 0.271 253 G HA3 0.116 4.078 3.960 0.003 0.000 0.271 253 G C 0.433 175.279 174.900 -0.090 0.000 1.236 253 G CA -0.390 44.651 45.100 -0.098 0.000 0.958 253 G HN 0.821 nan 8.290 nan 0.000 0.512 254 E N -0.260 119.947 120.200 0.013 0.000 2.478 254 E HA -0.082 4.270 4.350 0.003 0.000 0.198 254 E C 1.019 177.736 176.600 0.195 0.000 1.046 254 E CA 0.883 57.361 56.400 0.130 0.000 0.870 254 E CB 0.203 29.966 29.700 0.105 0.000 0.818 254 E HN 0.605 nan 8.360 nan 0.000 0.527 255 D N -0.952 119.482 120.400 0.057 0.000 2.349 255 D HA 0.051 4.693 4.640 0.003 0.000 0.214 255 D C 1.316 177.579 176.300 -0.061 0.000 1.063 255 D CA 0.557 54.599 54.000 0.070 0.000 0.847 255 D CB 0.219 41.031 40.800 0.019 0.000 0.933 255 D HN 0.133 nan 8.370 nan 0.000 0.513 256 G N 0.238 108.742 108.800 -0.493 0.000 2.184 256 G HA2 -0.325 3.637 3.960 0.003 0.000 0.264 256 G HA3 -0.325 3.637 3.960 0.003 0.000 0.264 256 G C 0.214 174.851 174.900 -0.439 0.000 0.975 256 G CA 0.338 44.865 45.100 -0.955 0.000 0.642 256 G HN 0.469 nan 8.290 nan 0.000 0.536 257 K N 0.130 120.379 120.400 -0.252 0.000 2.118 257 K HA 0.559 4.881 4.320 0.003 0.000 0.264 257 K C 0.669 177.179 176.600 -0.150 0.000 1.000 257 K CA -0.801 55.392 56.287 -0.158 0.000 0.929 257 K CB 1.991 34.434 32.500 -0.094 0.000 1.021 257 K HN 0.009 nan 8.250 nan 0.000 0.463 258 V N 2.653 122.500 119.914 -0.112 0.000 2.493 258 V HA -0.075 4.047 4.120 0.003 0.000 0.292 258 V C 1.018 177.055 176.094 -0.095 0.000 1.016 258 V CA 0.637 62.872 62.300 -0.108 0.000 1.097 258 V CB 0.577 32.349 31.823 -0.085 0.000 0.947 258 V HN 1.014 nan 8.190 nan 0.000 0.479 259 A N 4.367 127.125 122.820 -0.103 0.000 2.014 259 A HA 0.423 4.745 4.320 0.003 0.000 0.210 259 A C 0.938 178.479 177.584 -0.071 0.000 1.188 259 A CA 0.842 52.832 52.037 -0.078 0.000 0.731 259 A CB 0.177 19.133 19.000 -0.074 0.000 0.858 259 A HN 1.078 nan 8.150 nan 0.000 0.464 260 S N -1.504 114.143 115.700 -0.088 0.000 2.615 260 S HA 0.556 5.028 4.470 0.003 0.000 0.268 260 S C -1.193 173.344 174.600 -0.107 0.000 1.146 260 S CA -0.305 57.847 58.200 -0.079 0.000 0.818 260 S CB 0.827 63.989 63.200 -0.063 0.000 1.111 260 S HN 0.933 nan 8.310 nan 0.000 0.465 261 Q N -0.316 119.429 119.800 -0.091 0.000 2.575 261 Q HA 0.802 5.144 4.340 0.003 0.000 0.290 261 Q C -1.512 174.444 176.000 -0.074 0.000 0.963 261 Q CA -0.926 54.814 55.803 -0.105 0.000 0.783 261 Q CB 1.763 30.441 28.738 -0.099 0.000 1.467 261 Q HN 1.400 nan 8.270 nan 0.000 0.402 262 S N 0.280 115.936 115.700 -0.074 0.000 2.596 262 S HA 0.815 5.286 4.470 0.003 0.000 0.270 262 S C -1.469 173.107 174.600 -0.040 0.000 1.155 262 S CA -1.002 57.170 58.200 -0.046 0.000 0.827 262 S CB 2.294 65.474 63.200 -0.033 0.000 1.130 262 S HN 0.750 nan 8.310 nan 0.000 0.467 263 R N 1.211 121.696 120.500 -0.025 0.000 2.561 263 R HA 0.668 5.010 4.340 0.003 0.000 0.297 263 R C -0.023 176.272 176.300 -0.008 0.000 0.969 263 R CA -0.111 55.977 56.100 -0.020 0.000 0.879 263 R CB 1.844 32.130 30.300 -0.023 0.000 1.178 263 R HN 1.030 nan 8.270 nan 0.000 0.445 264 S N 2.304 118.004 115.700 0.000 0.000 2.624 264 S HA 0.385 4.856 4.470 0.003 0.000 0.263 264 S C -0.150 174.450 174.600 0.000 0.000 1.287 264 S CA -0.650 57.559 58.200 0.015 0.000 0.990 264 S CB 0.782 64.005 63.200 0.038 0.000 0.950 264 S HN 0.570 nan 8.310 nan 0.000 0.561 265 K N 0.476 120.882 120.400 0.010 0.000 2.234 265 K HA 0.058 4.380 4.320 0.003 0.000 0.251 265 K C 0.458 177.047 176.600 -0.018 0.000 1.011 265 K CA -0.240 56.046 56.287 -0.002 0.000 0.889 265 K CB 0.139 32.648 32.500 0.015 0.000 1.011 265 K HN 0.691 nan 8.250 nan 0.000 0.505 266 Q N 1.856 121.628 119.800 -0.047 0.000 2.274 266 Q HA -0.092 4.250 4.340 0.003 0.000 0.280 266 Q C 0.538 176.508 176.000 -0.049 0.000 1.047 266 Q CA 0.198 55.940 55.803 -0.102 0.000 0.907 266 Q CB 0.634 29.291 28.738 -0.134 0.000 1.171 266 Q HN 0.600 nan 8.270 nan 0.000 0.381 267 M N 5.160 124.725 119.600 -0.058 0.000 2.299 267 M HA 0.133 4.615 4.480 0.003 0.000 0.264 267 M C -0.548 175.762 176.300 0.017 0.000 1.095 267 M CA 0.844 56.190 55.300 0.076 0.000 1.165 267 M CB 0.500 33.196 32.600 0.160 0.000 1.349 267 M HN 0.618 nan 8.290 nan 0.000 0.446 268 F N -1.713 118.035 119.950 -0.337 0.000 2.599 268 F HA 0.589 5.118 4.527 0.003 0.000 0.311 268 F C -0.565 175.075 175.800 -0.268 0.000 1.076 268 F CA -1.369 56.302 58.000 -0.548 0.000 0.937 268 F CB 0.980 39.357 39.000 -1.038 0.000 1.282 268 F HN -0.255 nan 8.300 nan 0.000 0.460 269 S N 1.927 117.535 115.700 -0.153 0.000 2.430 269 S HA 0.239 4.711 4.470 0.003 0.000 0.282 269 S C 0.856 175.379 174.600 -0.127 0.000 1.186 269 S CA -0.534 57.564 58.200 -0.171 0.000 1.060 269 S CB 0.644 63.825 63.200 -0.031 0.000 0.966 269 S HN 0.644 nan 8.310 nan 0.000 0.501 270 V N 5.631 125.356 119.914 -0.315 0.000 2.332 270 V HA -0.173 3.949 4.120 0.003 0.000 0.248 270 V C 2.990 179.036 176.094 -0.080 0.000 1.055 270 V CA 2.596 64.803 62.300 -0.156 0.000 1.038 270 V CB -1.373 30.312 31.823 -0.229 0.000 0.651 270 V HN 0.949 nan 8.190 nan 0.000 0.450 271 K N -0.649 119.698 120.400 -0.089 0.000 2.062 271 K HA -0.181 4.141 4.320 0.003 0.000 0.205 271 K C 1.757 178.343 176.600 -0.024 0.000 1.051 271 K CA 1.816 58.064 56.287 -0.065 0.000 0.941 271 K CB -0.526 31.938 32.500 -0.061 0.000 0.719 271 K HN 0.595 nan 8.250 nan 0.000 0.440 272 D N -0.775 119.629 120.400 0.006 0.000 2.388 272 D HA 0.071 4.713 4.640 0.003 0.000 0.208 272 D C -0.273 176.116 176.300 0.148 0.000 1.035 272 D CA 0.531 54.555 54.000 0.041 0.000 0.875 272 D CB 0.728 41.536 40.800 0.013 0.000 0.984 272 D HN 0.423 nan 8.370 nan 0.000 0.508 273 D N 0.278 120.783 120.400 0.175 0.000 3.118 273 D HA 0.129 4.771 4.640 0.003 0.000 0.286 273 D C -2.713 173.663 176.300 0.126 0.000 1.255 273 D CA -1.567 52.603 54.000 0.282 0.000 0.748 273 D CB 1.134 42.139 40.800 0.343 0.000 1.332 273 D HN -0.108 nan 8.370 nan 0.000 0.575 274 P HA 0.137 nan 4.420 nan 0.000 0.268 274 P C 0.437 177.484 177.300 -0.423 0.000 1.204 274 P CA -0.219 62.698 63.100 -0.305 0.000 0.768 274 P CB 0.701 31.964 31.700 -0.729 0.000 0.842 275 I N -0.600 119.554 120.570 -0.692 0.000 2.499 275 I HA 0.409 4.581 4.170 0.003 0.000 0.296 275 I C 0.105 176.091 176.117 -0.219 0.000 0.992 275 I CA -1.016 60.012 61.300 -0.454 0.000 1.297 275 I CB 0.191 37.745 38.000 -0.743 0.000 1.410 275 I HN 0.008 nan 8.210 nan 0.000 0.507 276 F N 4.057 124.026 119.950 0.031 0.000 2.518 276 F HA 0.170 4.699 4.527 0.003 0.000 0.359 276 F C 1.579 177.438 175.800 0.099 0.000 1.118 276 F CA -0.202 57.856 58.000 0.097 0.000 1.287 276 F CB 0.652 39.723 39.000 0.118 0.000 1.132 276 F HN 0.540 nan 8.300 nan 0.000 0.587 277 I N 0.402 121.120 120.570 0.247 0.000 2.676 277 I HA 0.127 4.299 4.170 0.003 0.000 0.259 277 I C 1.097 177.438 176.117 0.372 0.000 1.194 277 I CA 0.225 61.654 61.300 0.215 0.000 1.473 277 I CB -0.649 37.414 38.000 0.105 0.000 1.096 277 I HN 0.441 nan 8.210 nan 0.000 0.443 278 A N 4.411 127.456 122.820 0.376 0.000 2.484 278 A HA 0.382 4.704 4.320 0.003 0.000 0.268 278 A C -2.210 175.498 177.584 0.207 0.000 1.114 278 A CA -1.043 51.177 52.037 0.306 0.000 0.780 278 A CB -0.755 18.416 19.000 0.286 0.000 1.061 278 A HN 0.270 nan 8.150 nan 0.000 0.505 279 P HA 0.381 nan 4.420 nan 0.000 0.281 279 P C -0.613 176.604 177.300 -0.139 0.000 1.249 279 P CA -0.291 62.654 63.100 -0.259 0.000 0.810 279 P CB 1.480 33.065 31.700 -0.192 0.000 1.008 280 A N 3.537 126.246 122.820 -0.184 0.000 2.478 280 A HA 0.403 4.725 4.320 0.003 0.000 0.327 280 A C -0.498 177.091 177.584 0.008 0.000 1.431 280 A CA -0.484 51.545 52.037 -0.013 0.000 1.014 280 A CB -0.666 18.370 19.000 0.059 0.000 1.143 280 A HN 0.510 nan 8.150 nan 0.000 0.532 281 L N 2.619 123.859 121.223 0.028 0.000 2.272 281 L HA 0.503 4.845 4.340 0.003 0.000 0.289 281 L C -0.366 176.549 176.870 0.076 0.000 1.032 281 L CA -0.073 54.796 54.840 0.048 0.000 0.810 281 L CB 1.010 43.111 42.059 0.069 0.000 1.205 281 L HN 0.657 nan 8.230 nan 0.000 0.422 282 D N 2.329 122.765 120.400 0.060 0.000 2.478 282 D HA 0.176 4.817 4.640 0.003 0.000 0.263 282 D C 0.722 177.049 176.300 0.045 0.000 1.153 282 D CA -0.352 53.667 54.000 0.032 0.000 1.038 282 D CB 1.621 42.417 40.800 -0.007 0.000 1.120 282 D HN 0.562 nan 8.370 nan 0.000 0.564 283 K N -0.609 119.792 120.400 0.002 0.000 2.097 283 K HA -0.139 4.183 4.320 0.003 0.000 0.206 283 K C 0.528 177.119 176.600 -0.015 0.000 1.049 283 K CA 1.747 58.050 56.287 0.028 0.000 0.933 283 K CB 0.204 32.705 32.500 0.002 0.000 0.717 283 K HN 0.395 nan 8.250 nan 0.000 0.442 284 D N -0.888 119.331 120.400 -0.303 0.000 2.556 284 D HA 0.039 4.681 4.640 0.003 0.000 0.237 284 D C -0.594 174.829 176.300 -1.462 0.000 1.296 284 D CA -0.348 53.206 54.000 -0.743 0.000 0.807 284 D CB 0.174 40.768 40.800 -0.345 0.000 1.084 284 D HN 0.292 nan 8.370 nan 0.000 0.510 285 K N -1.089 118.659 120.400 -1.088 0.000 2.579 285 K HA 0.795 5.117 4.320 0.003 0.000 0.284 285 K C -1.841 174.604 176.600 -0.257 0.000 0.990 285 K CA -1.159 54.681 56.287 -0.745 0.000 0.880 285 K CB 1.853 34.095 32.500 -0.430 0.000 1.488 285 K HN -0.028 nan 8.250 nan 0.000 0.425 286 A N 1.462 124.195 122.820 -0.145 0.000 2.449 286 A HA 0.608 4.930 4.320 0.003 0.000 0.302 286 A C -1.473 175.808 177.584 -0.506 0.000 1.048 286 A CA -0.800 51.098 52.037 -0.233 0.000 0.708 286 A CB 1.018 20.012 19.000 -0.011 0.000 1.274 286 A HN 0.731 nan 8.150 nan 0.000 0.410 287 H N 0.516 119.434 119.070 -0.254 0.000 2.529 287 H HA 0.680 5.238 4.556 0.003 0.000 0.348 287 H C -1.584 173.443 175.328 -0.501 0.000 1.152 287 H CA -0.256 55.689 56.048 -0.172 0.000 1.202 287 H CB 1.606 31.359 29.762 -0.015 0.000 1.562 287 H HN 0.528 nan 8.280 nan 0.000 0.515 288 F N 0.503 120.575 119.950 0.203 0.000 2.565 288 F HA 0.323 4.852 4.527 0.003 0.000 0.313 288 F C 0.223 176.083 175.800 0.100 0.000 1.091 288 F CA -1.128 56.951 58.000 0.131 0.000 0.915 288 F CB 1.927 40.976 39.000 0.082 0.000 1.208 288 F HN 0.276 nan 8.300 nan 0.000 0.453 289 V N -0.243 119.819 119.914 0.247 0.000 2.732 289 V HA 0.893 5.015 4.120 0.003 0.000 0.310 289 V C -0.173 176.128 176.094 0.345 0.000 1.053 289 V CA -0.638 61.758 62.300 0.161 0.000 0.957 289 V CB 1.385 33.202 31.823 -0.010 0.000 1.018 289 V HN 0.858 nan 8.190 nan 0.000 0.452 290 S N 2.185 118.067 115.700 0.302 0.000 2.718 290 S HA 0.492 4.964 4.470 0.003 0.000 0.300 290 S C 0.534 175.347 174.600 0.354 0.000 1.117 290 S CA -0.581 57.807 58.200 0.314 0.000 1.002 290 S CB 1.055 64.440 63.200 0.308 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.400 119.798 120.300 -0.170 0.000 2.315 291 Y HA -0.141 4.411 4.550 0.003 0.000 0.288 291 Y C 0.973 176.615 175.900 -0.429 0.000 1.154 291 Y CA 1.246 59.105 58.100 -0.403 0.000 1.229 291 Y CB -0.208 37.739 38.460 -0.855 0.000 0.980 291 Y HN 0.719 nan 8.280 nan 0.000 0.540 292 Y N -1.227 119.197 120.300 0.208 0.000 2.555 292 Y HA 0.331 4.883 4.550 0.003 0.000 0.259 292 Y C 1.452 177.400 175.900 0.080 0.000 1.179 292 Y CA 0.092 58.262 58.100 0.117 0.000 1.230 292 Y CB 0.781 39.300 38.460 0.099 0.000 1.146 292 Y HN 0.076 nan 8.280 nan 0.000 0.526 293 G N 0.541 109.432 108.800 0.152 0.000 2.132 293 G HA2 -0.256 3.706 3.960 0.003 0.000 0.228 293 G HA3 -0.256 3.706 3.960 0.003 0.000 0.228 293 G C -0.253 174.652 174.900 0.009 0.000 1.000 293 G CA -0.319 44.815 45.100 0.057 0.000 0.693 293 G HN 0.288 nan 8.290 nan 0.000 0.515 294 N N -0.815 117.903 118.700 0.030 0.000 2.476 294 N HA 0.670 5.412 4.740 0.003 0.000 0.276 294 N C -0.107 175.235 175.510 -0.280 0.000 1.204 294 N CA -0.229 52.739 53.050 -0.137 0.000 0.974 294 N CB 1.968 40.411 38.487 -0.074 0.000 1.204 294 N HN 0.139 nan 8.380 nan 0.000 0.543 295 V N 1.561 121.085 119.914 -0.650 0.000 2.540 295 V HA 0.420 4.542 4.120 0.003 0.000 0.302 295 V C -1.147 174.583 176.094 -0.607 0.000 1.035 295 V CA -0.676 61.204 62.300 -0.701 0.000 0.873 295 V CB 0.766 31.669 31.823 -1.533 0.000 0.992 295 V HN 0.498 nan 8.190 nan 0.000 0.428 296 Y N 1.300 121.613 120.300 0.022 0.000 2.509 296 Y HA 0.742 5.294 4.550 0.003 0.000 0.341 296 Y C 0.524 176.620 175.900 0.326 0.000 1.038 296 Y CA -0.521 57.693 58.100 0.189 0.000 1.089 296 Y CB 2.534 41.114 38.460 0.200 0.000 1.241 296 Y HN 0.591 nan 8.280 nan 0.000 0.468 297 S N 0.886 116.867 115.700 0.469 0.000 2.549 297 S HA 0.862 5.334 4.470 0.003 0.000 0.280 297 S C -1.304 173.487 174.600 0.318 0.000 1.109 297 S CA -0.896 57.524 58.200 0.366 0.000 0.905 297 S CB 1.807 65.216 63.200 0.347 0.000 1.081 297 S HN 0.713 nan 8.310 nan 0.000 0.477 298 A N 1.892 124.871 122.820 0.265 0.000 2.332 298 A HA 0.615 4.937 4.320 0.003 0.000 0.300 298 A C -1.195 176.496 177.584 0.179 0.000 1.153 298 A CA -0.592 51.613 52.037 0.280 0.000 0.764 298 A CB 0.678 19.928 19.000 0.417 0.000 1.174 298 A HN 0.682 nan 8.150 nan 0.000 0.467 299 D N 2.984 123.450 120.400 0.111 0.000 2.329 299 D HA 0.420 5.062 4.640 0.003 0.000 0.232 299 D C -0.512 175.817 176.300 0.049 0.000 1.088 299 D CA -0.260 53.718 54.000 -0.037 0.000 0.835 299 D CB 0.560 41.346 40.800 -0.023 0.000 1.078 299 D HN 0.415 nan 8.370 nan 0.000 0.495 300 F N 1.667 121.633 119.950 0.026 0.000 2.855 300 F HA 0.211 4.740 4.527 0.003 0.000 0.317 300 F C 1.676 177.485 175.800 0.016 0.000 1.169 300 F CA -0.673 57.341 58.000 0.023 0.000 1.299 300 F CB -0.363 38.653 39.000 0.028 0.000 0.962 300 F HN 0.171 nan 8.300 nan 0.000 0.506 301 S N -0.279 115.372 115.700 -0.081 0.000 2.400 301 S HA 0.094 4.566 4.470 0.003 0.000 0.232 301 S C 1.228 175.848 174.600 0.034 0.000 1.025 301 S CA 0.696 58.872 58.200 -0.040 0.000 0.993 301 S CB -0.843 62.317 63.200 -0.067 0.000 0.808 301 S HN 0.554 nan 8.310 nan 0.000 0.478 302 G N 0.107 108.938 108.800 0.053 0.000 2.552 302 G HA2 0.455 4.417 3.960 0.003 0.000 0.318 302 G HA3 0.455 4.417 3.960 0.003 0.000 0.318 302 G C -0.278 174.667 174.900 0.074 0.000 1.240 302 G CA -0.308 44.825 45.100 0.054 0.000 1.002 302 G HN 0.095 nan 8.290 nan 0.000 0.493 303 D N -0.241 120.188 120.400 0.048 0.000 2.178 303 D HA -0.028 4.614 4.640 0.003 0.000 0.202 303 D C 0.484 176.806 176.300 0.036 0.000 0.974 303 D CA 0.991 55.013 54.000 0.037 0.000 0.841 303 D CB 0.332 41.142 40.800 0.016 0.000 0.953 303 D HN 0.313 nan 8.370 nan 0.000 0.478 304 E N 1.077 121.301 120.200 0.040 0.000 2.174 304 E HA 0.252 4.604 4.350 0.003 0.000 0.282 304 E C -0.225 176.416 176.600 0.069 0.000 0.992 304 E CA -0.480 55.944 56.400 0.040 0.000 0.803 304 E CB 2.613 32.330 29.700 0.029 0.000 1.090 304 E HN -0.156 nan 8.360 nan 0.000 0.396 305 V N 3.940 123.904 119.914 0.083 0.000 2.521 305 V HA 0.038 4.160 4.120 0.003 0.000 0.286 305 V C 0.556 176.711 176.094 0.102 0.000 1.034 305 V CA 0.026 62.401 62.300 0.125 0.000 1.045 305 V CB 0.194 32.101 31.823 0.141 0.000 0.974 305 V HN 0.426 nan 8.190 nan 0.000 0.480 306 K N 4.125 124.590 120.400 0.108 0.000 2.213 306 K HA 0.640 4.962 4.320 0.003 0.000 0.270 306 K C -0.581 176.093 176.600 0.123 0.000 1.002 306 K CA -0.540 55.803 56.287 0.094 0.000 0.868 306 K CB 1.932 34.474 32.500 0.072 0.000 1.093 306 K HN 0.630 nan 8.250 nan 0.000 0.454 307 V N -0.589 119.402 119.914 0.128 0.000 2.769 307 V HA 0.682 4.804 4.120 0.003 0.000 0.312 307 V C -0.794 175.409 176.094 0.181 0.000 1.058 307 V CA -0.696 61.706 62.300 0.171 0.000 0.952 307 V CB 1.587 33.511 31.823 0.168 0.000 1.019 307 V HN 0.963 nan 8.190 nan 0.000 0.445 308 D N 0.505 121.049 120.400 0.239 0.000 2.643 308 D HA 0.839 5.481 4.640 0.003 0.000 0.283 308 D C -0.151 176.331 176.300 0.302 0.000 1.242 308 D CA 0.039 54.180 54.000 0.235 0.000 0.863 308 D CB 1.396 42.309 40.800 0.189 0.000 1.382 308 D HN 1.866 nan 8.370 nan 0.000 0.444 309 G N -0.813 108.115 108.800 0.213 0.000 2.459 309 G HA2 0.312 4.273 3.960 0.003 0.000 0.685 309 G HA3 0.312 4.273 3.960 0.003 0.000 0.685 309 G C -3.116 171.792 174.900 0.013 0.000 1.303 309 G CA -0.654 44.457 45.100 0.019 0.000 0.907 309 G HN 0.634 nan 8.290 nan 0.000 0.632 310 P HA 0.617 nan 4.420 nan 0.000 0.290 310 P C -0.388 176.865 177.300 -0.079 0.000 1.283 310 P CA -0.658 62.130 63.100 -0.519 0.000 0.869 310 P CB 0.901 32.331 31.700 -0.451 0.000 1.100 311 W N 0.086 121.274 121.300 -0.186 0.000 2.647 311 W HA 0.602 5.264 4.660 0.003 0.000 0.353 311 W C -0.952 175.530 176.519 -0.061 0.000 1.080 311 W CA -1.165 56.129 57.345 -0.086 0.000 1.208 311 W CB 0.719 30.147 29.460 -0.053 0.000 1.396 311 W HN 0.262 nan 8.180 nan 0.000 0.573 312 S N 1.310 117.145 115.700 0.225 0.000 2.525 312 S HA 0.302 4.774 4.470 0.003 0.000 0.278 312 S C 0.993 175.709 174.600 0.193 0.000 1.234 312 S CA -0.659 57.604 58.200 0.105 0.000 1.058 312 S CB 0.811 64.089 63.200 0.131 0.000 0.983 312 S HN 0.521 nan 8.310 nan 0.000 0.495 313 L N 4.117 125.362 121.223 0.037 0.000 2.362 313 L HA 0.083 4.424 4.340 0.003 0.000 0.219 313 L C 0.100 177.161 176.870 0.319 0.000 1.134 313 L CA 0.712 55.658 54.840 0.178 0.000 0.807 313 L CB -0.391 41.730 42.059 0.102 0.000 0.927 313 L HN 0.490 nan 8.230 nan 0.000 0.447 314 L N 0.394 121.768 121.223 0.251 0.000 2.309 314 L HA 0.297 4.638 4.340 0.003 0.000 0.282 314 L C -0.100 176.862 176.870 0.153 0.000 1.036 314 L CA -0.836 54.157 54.840 0.254 0.000 0.806 314 L CB 1.145 43.344 42.059 0.235 0.000 1.220 314 L HN 0.113 nan 8.230 nan 0.000 0.429 315 N N 0.015 118.771 118.700 0.093 0.000 2.476 315 N HA 0.144 4.886 4.740 0.003 0.000 0.287 315 N C 0.218 175.769 175.510 0.069 0.000 1.262 315 N CA -0.618 52.462 53.050 0.050 0.000 0.980 315 N CB 0.498 38.977 38.487 -0.014 0.000 1.163 315 N HN 0.396 nan 8.380 nan 0.000 0.592 316 D N -0.718 119.712 120.400 0.050 0.000 2.144 316 D HA -0.166 4.476 4.640 0.003 0.000 0.199 316 D C 1.301 177.647 176.300 0.077 0.000 0.984 316 D CA 1.200 55.237 54.000 0.061 0.000 0.834 316 D CB -0.183 40.642 40.800 0.042 0.000 0.955 316 D HN 0.807 nan 8.370 nan 0.000 0.465 317 E N 0.467 120.704 120.200 0.060 0.000 2.077 317 E HA -0.172 4.180 4.350 0.003 0.000 0.193 317 E C 1.319 178.011 176.600 0.153 0.000 0.989 317 E CA 1.193 57.641 56.400 0.080 0.000 0.800 317 E CB 0.214 29.934 29.700 0.034 0.000 0.746 317 E HN 0.115 nan 8.360 nan 0.000 0.452 318 D N 0.512 121.001 120.400 0.148 0.000 2.117 318 D HA -0.161 4.481 4.640 0.003 0.000 0.197 318 D C 1.793 178.325 176.300 0.386 0.000 0.987 318 D CA 1.108 55.290 54.000 0.303 0.000 0.829 318 D CB -0.139 40.832 40.800 0.285 0.000 0.961 318 D HN 0.201 nan 8.370 nan 0.000 0.460 319 K N 0.749 121.295 120.400 0.242 0.000 2.097 319 K HA -0.057 4.265 4.320 0.003 0.000 0.206 319 K C 2.159 178.859 176.600 0.168 0.000 1.049 319 K CA 1.106 57.509 56.287 0.193 0.000 0.933 319 K CB -0.098 32.482 32.500 0.134 0.000 0.717 319 K HN 0.027 nan 8.250 nan 0.000 0.442 320 A N 1.661 124.575 122.820 0.157 0.000 1.972 320 A HA -0.169 4.153 4.320 0.003 0.000 0.219 320 A C 1.604 179.266 177.584 0.131 0.000 1.169 320 A CA 1.451 53.562 52.037 0.123 0.000 0.635 320 A CB -0.150 18.915 19.000 0.108 0.000 0.810 320 A HN 0.187 nan 8.150 nan 0.000 0.446 321 K N -0.997 119.524 120.400 0.202 0.000 2.387 321 K HA 0.135 4.457 4.320 0.003 0.000 0.198 321 K C -0.427 176.186 176.600 0.022 0.000 1.022 321 K CA 0.232 56.605 56.287 0.143 0.000 1.128 321 K CB -0.060 32.597 32.500 0.261 0.000 0.853 321 K HN 0.616 nan 8.250 nan 0.000 0.523 322 N N 0.010 118.768 118.700 0.097 0.000 2.754 322 N HA -0.168 4.574 4.740 0.003 0.000 0.248 322 N C -1.174 174.318 175.510 -0.029 0.000 1.093 322 N CA 0.127 53.201 53.050 0.039 0.000 0.699 322 N CB -1.076 37.405 38.487 -0.011 0.000 1.016 322 N HN 0.269 nan 8.380 nan 0.000 0.552 323 W N 0.696 122.004 121.300 0.013 0.000 2.264 323 W HA 0.348 5.010 4.660 0.003 0.000 0.331 323 W C 0.953 177.345 176.519 -0.211 0.000 1.364 323 W CA -0.049 57.239 57.345 -0.097 0.000 1.253 323 W CB 0.408 29.893 29.460 0.042 0.000 1.215 323 W HN 0.025 nan 8.180 nan 0.000 0.561 324 V N 1.697 121.477 119.914 -0.223 0.000 3.188 324 V HA 0.674 4.796 4.120 0.003 0.000 0.305 324 V C -2.836 173.007 176.094 -0.418 0.000 1.232 324 V CA -3.453 58.687 62.300 -0.266 0.000 1.043 324 V CB 1.772 33.465 31.823 -0.217 0.000 1.068 324 V HN 0.230 nan 8.190 nan 0.000 0.439 325 P HA 0.626 nan 4.420 nan 0.000 0.274 325 P C -0.156 177.093 177.300 -0.085 0.000 1.237 325 P CA 0.337 63.286 63.100 -0.253 0.000 0.793 325 P CB 1.032 32.533 31.700 -0.331 0.000 0.977 326 G N -0.720 108.075 108.800 -0.008 0.000 2.732 326 G HA2 0.648 4.610 3.960 0.003 0.000 0.296 326 G HA3 0.648 4.610 3.960 0.003 0.000 0.296 326 G C -0.908 174.005 174.900 0.021 0.000 1.448 326 G CA -0.185 44.987 45.100 0.121 0.000 0.911 326 G HN 0.795 nan 8.290 nan 0.000 0.528 327 G N -0.694 108.087 108.800 -0.033 0.000 2.320 327 G HA2 0.358 4.320 3.960 0.003 0.000 0.274 327 G HA3 0.358 4.320 3.960 0.003 0.000 0.274 327 G C -0.551 174.270 174.900 -0.132 0.000 1.324 327 G CA 0.122 45.216 45.100 -0.009 0.000 0.957 327 G HN 0.732 nan 8.290 nan 0.000 0.481 328 Y N 0.005 120.407 120.300 0.170 0.000 3.052 328 Y HA 0.393 4.945 4.550 0.004 0.000 0.176 328 Y C 1.581 177.630 175.900 0.249 0.000 0.916 328 Y CA 0.215 58.413 58.100 0.164 0.000 1.720 328 Y CB 0.279 38.643 38.460 -0.160 0.000 1.299 328 Y HN 0.305 nan 8.280 nan 0.000 0.428 329 N N 2.973 121.862 118.700 0.315 0.000 3.050 329 N HA 0.122 4.864 4.740 0.003 0.000 0.289 329 N C 0.527 176.160 175.510 0.204 0.000 1.209 329 N CA 0.210 53.416 53.050 0.260 0.000 1.154 329 N CB 0.212 38.810 38.487 0.184 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.765 120.539 121.223 0.136 0.000 2.607 330 L HA 0.295 4.637 4.340 0.003 0.000 0.228 330 L C 0.320 177.019 176.870 -0.285 0.000 1.123 330 L CA -0.046 54.804 54.840 0.016 0.000 0.890 330 L CB 0.207 42.241 42.059 -0.042 0.000 1.103 330 L HN -0.064 nan 8.230 nan 0.000 0.468 331 V N -2.567 117.249 119.914 -0.163 0.000 3.141 331 V HA 1.054 5.176 4.120 0.003 0.000 0.312 331 V C -0.100 175.953 176.094 -0.068 0.000 1.157 331 V CA 0.057 62.265 62.300 -0.154 0.000 1.041 331 V CB 1.236 33.005 31.823 -0.091 0.000 1.071 331 V HN 0.123 nan 8.190 nan 0.000 0.441 332 G N 0.489 109.289 108.800 -0.001 0.000 2.698 332 G HA2 0.654 4.616 3.960 0.003 0.000 0.293 332 G HA3 0.654 4.616 3.960 0.003 0.000 0.293 332 G C -2.381 172.628 174.900 0.180 0.000 1.437 332 G CA -0.721 44.422 45.100 0.071 0.000 0.852 332 G HN 1.166 nan 8.290 nan 0.000 0.499 333 L N 0.881 122.208 121.223 0.173 0.000 2.385 333 L HA 0.557 4.899 4.340 0.003 0.000 0.273 333 L C -0.482 176.527 176.870 0.232 0.000 0.990 333 L CA -0.861 54.105 54.840 0.209 0.000 0.821 333 L CB 1.943 44.092 42.059 0.150 0.000 1.279 333 L HN 0.724 nan 8.230 nan 0.000 0.412 334 H N 4.922 124.119 119.070 0.212 0.000 2.690 334 H HA 0.304 4.862 4.556 0.003 0.000 0.289 334 H C 0.397 175.778 175.328 0.088 0.000 1.089 334 H CA -0.124 56.012 56.048 0.146 0.000 1.299 334 H CB 0.973 30.874 29.762 0.232 0.000 1.405 334 H HN 0.736 nan 8.280 nan 0.000 0.463 335 R N 3.000 123.368 120.500 -0.220 0.000 2.115 335 R HA -0.071 4.271 4.340 0.003 0.000 0.230 335 R C 2.188 178.383 176.300 -0.175 0.000 1.111 335 R CA 1.180 57.200 56.100 -0.134 0.000 0.976 335 R CB 0.114 30.354 30.300 -0.099 0.000 0.870 335 R HN 0.596 nan 8.270 nan 0.000 0.445 336 A N 0.953 123.551 122.820 -0.370 0.000 1.933 336 A HA -0.167 4.155 4.320 0.003 0.000 0.218 336 A C 2.144 179.717 177.584 -0.019 0.000 1.175 336 A CA 1.978 53.907 52.037 -0.180 0.000 0.628 336 A CB -0.275 18.622 19.000 -0.171 0.000 0.814 336 A HN 0.425 nan 8.150 nan 0.000 0.444 337 S N -3.075 112.686 115.700 0.101 0.000 2.497 337 S HA 0.404 4.875 4.470 0.003 0.000 0.218 337 S C 1.491 176.147 174.600 0.092 0.000 1.023 337 S CA 1.132 59.434 58.200 0.170 0.000 0.913 337 S CB 0.041 63.422 63.200 0.302 0.000 0.800 337 S HN 1.895 nan 8.310 nan 0.000 0.505 338 G N 1.738 110.589 108.800 0.085 0.000 2.162 338 G HA2 -0.275 3.687 3.960 0.003 0.000 0.260 338 G HA3 -0.275 3.687 3.960 0.003 0.000 0.260 338 G C 0.086 174.999 174.900 0.021 0.000 0.976 338 G CA 0.017 45.143 45.100 0.045 0.000 0.655 338 G HN 0.580 nan 8.290 nan 0.000 0.533 339 R N -0.207 120.330 120.500 0.062 0.000 2.442 339 R HA 0.493 4.835 4.340 0.003 0.000 0.291 339 R C 0.507 176.731 176.300 -0.127 0.000 1.069 339 R CA 0.061 56.103 56.100 -0.097 0.000 1.022 339 R CB 0.660 30.861 30.300 -0.166 0.000 0.976 339 R HN 0.417 nan 8.270 nan 0.000 0.443 340 M N 3.546 122.999 119.600 -0.246 0.000 2.268 340 M HA 0.304 4.786 4.480 0.003 0.000 0.344 340 M C -1.568 174.513 176.300 -0.365 0.000 1.106 340 M CA -0.620 54.582 55.300 -0.162 0.000 1.010 340 M CB 0.972 33.522 32.600 -0.083 0.000 1.649 340 M HN 0.436 nan 8.290 nan 0.000 0.443 341 Y N 3.639 123.898 120.300 -0.068 0.000 2.360 341 Y HA 0.663 5.215 4.550 0.004 0.000 0.337 341 Y C -0.531 175.239 175.900 -0.217 0.000 1.039 341 Y CA -0.690 57.333 58.100 -0.128 0.000 1.109 341 Y CB 1.658 40.016 38.460 -0.170 0.000 1.201 341 Y HN 0.384 nan 8.280 nan 0.000 0.458 342 V N 4.042 123.884 119.914 -0.120 0.000 2.733 342 V HA 0.321 4.443 4.120 0.003 0.000 0.306 342 V C -0.785 175.187 176.094 -0.205 0.000 1.084 342 V CA -1.506 60.658 62.300 -0.227 0.000 0.905 342 V CB 1.639 33.358 31.823 -0.174 0.000 1.010 342 V HN 0.585 nan 8.190 nan 0.000 0.424 343 F N 5.114 124.998 119.950 -0.110 0.000 2.456 343 F HA 0.563 5.092 4.527 0.003 0.000 0.358 343 F C 0.499 176.192 175.800 -0.179 0.000 1.095 343 F CA -0.060 57.882 58.000 -0.096 0.000 1.216 343 F CB 0.928 39.896 39.000 -0.053 0.000 1.125 343 F HN 0.240 nan 8.300 nan 0.000 0.549 344 M N 4.315 123.932 119.600 0.028 0.000 2.572 344 M HA 0.377 4.859 4.480 0.003 0.000 0.299 344 M C -0.596 175.829 176.300 0.209 0.000 1.205 344 M CA -0.645 54.573 55.300 -0.136 0.000 0.876 344 M CB 2.460 34.594 32.600 -0.777 0.000 1.728 344 M HN 0.627 nan 8.290 nan 0.000 0.458 345 H N -0.352 118.764 119.070 0.078 0.000 3.012 345 H HA 0.671 5.229 4.556 0.003 0.000 0.367 345 H C -3.289 171.681 175.328 -0.597 0.000 1.211 345 H CA -1.786 54.172 56.048 -0.149 0.000 1.139 345 H CB 1.827 31.559 29.762 -0.050 0.000 1.838 345 H HN 0.282 nan 8.280 nan 0.000 0.550 346 P HA 0.069 nan 4.420 nan 0.000 0.277 346 P C -0.457 176.595 177.300 -0.414 0.000 1.271 346 P CA -0.048 62.337 63.100 -1.191 0.000 0.795 346 P CB 0.797 31.763 31.700 -1.222 0.000 1.101 347 D N -2.616 117.601 120.400 -0.305 0.000 2.772 347 D HA -0.125 4.517 4.640 0.003 0.000 0.233 347 D C 0.741 177.004 176.300 -0.061 0.000 1.143 347 D CA 1.289 55.221 54.000 -0.115 0.000 0.700 347 D CB -2.014 38.750 40.800 -0.060 0.000 1.076 347 D HN 0.653 nan 8.370 nan 0.000 0.430 348 G N 0.509 109.246 108.800 -0.105 0.000 2.432 348 G HA2 0.350 4.312 3.960 0.003 0.000 0.239 348 G HA3 0.350 4.312 3.960 0.003 0.000 0.239 348 G C 0.467 175.350 174.900 -0.028 0.000 1.291 348 G CA 0.324 45.376 45.100 -0.081 0.000 0.863 348 G HN 0.446 nan 8.290 nan 0.000 0.560 349 K N 0.122 120.499 120.400 -0.038 0.000 2.617 349 K HA 0.455 4.777 4.320 0.003 0.000 0.293 349 K C -1.004 175.597 176.600 0.002 0.000 1.034 349 K CA -1.072 55.221 56.287 0.011 0.000 0.884 349 K CB 0.934 33.434 32.500 0.001 0.000 1.541 349 K HN 0.336 nan 8.250 nan 0.000 0.409 350 E N 0.231 120.465 120.200 0.057 0.000 2.558 350 E HA 0.206 4.557 4.350 0.003 0.000 0.255 350 E C 0.809 177.426 176.600 0.029 0.000 0.968 350 E CA 2.323 58.767 56.400 0.074 0.000 0.939 350 E CB -0.188 29.563 29.700 0.085 0.000 0.921 350 E HN 0.854 nan 8.360 nan 0.000 0.477 351 G N 3.002 111.845 108.800 0.072 0.000 2.176 351 G HA2 -0.281 3.681 3.960 0.003 0.000 0.232 351 G HA3 -0.281 3.681 3.960 0.003 0.000 0.232 351 G C 0.741 175.468 174.900 -0.287 0.000 0.986 351 G CA 0.588 45.684 45.100 -0.006 0.000 0.643 351 G HN 0.921 nan 8.290 nan 0.000 0.522 352 T N -1.481 112.817 114.554 -0.426 0.000 3.145 352 T HA 0.233 4.585 4.350 0.003 0.000 0.255 352 T C 1.788 176.152 174.700 -0.559 0.000 1.039 352 T CA 0.879 62.345 62.100 -1.056 0.000 0.928 352 T CB -0.512 67.624 68.868 -1.219 0.000 1.029 352 T HN 0.734 nan 8.240 nan 0.000 0.554 353 H N 1.190 120.046 119.070 -0.358 0.000 2.546 353 H HA 0.205 4.763 4.556 0.003 0.000 0.277 353 H C 0.923 176.201 175.328 -0.083 0.000 1.004 353 H CA 0.498 56.381 56.048 -0.275 0.000 1.231 353 H CB -0.123 29.065 29.762 -0.957 0.000 1.382 353 H HN 0.412 nan 8.280 nan 0.000 0.580 354 K N 0.307 120.491 120.400 -0.361 0.000 2.455 354 K HA 0.156 4.478 4.320 0.003 0.000 0.206 354 K C -0.607 175.976 176.600 -0.028 0.000 1.027 354 K CA -0.531 55.583 56.287 -0.289 0.000 1.113 354 K CB 0.477 32.703 32.500 -0.457 0.000 0.850 354 K HN -0.061 nan 8.250 nan 0.000 0.503 355 F N 2.472 122.216 119.950 -0.343 0.000 2.518 355 F HA 0.139 4.668 4.527 0.003 0.000 0.359 355 F C -1.757 173.859 175.800 -0.305 0.000 1.118 355 F CA -2.979 54.770 58.000 -0.419 0.000 1.287 355 F CB -0.116 38.377 39.000 -0.846 0.000 1.132 355 F HN -0.083 nan 8.300 nan 0.000 0.587 356 P HA 0.104 nan 4.420 nan 0.000 0.268 356 P C -1.050 176.189 177.300 -0.103 0.000 1.208 356 P CA -0.271 62.737 63.100 -0.153 0.000 0.777 356 P CB 0.398 31.990 31.700 -0.179 0.000 0.875 357 A N 2.406 125.127 122.820 -0.164 0.000 2.451 357 A HA 0.387 4.709 4.320 0.003 0.000 0.266 357 A C 1.482 179.103 177.584 0.061 0.000 1.119 357 A CA 0.391 52.413 52.037 -0.025 0.000 0.786 357 A CB -0.418 18.486 19.000 -0.160 0.000 1.061 357 A HN 0.587 nan 8.150 nan 0.000 0.503 358 A N 2.664 125.594 122.820 0.183 0.000 1.930 358 A HA 0.168 4.490 4.320 0.003 0.000 0.215 358 A C 0.827 178.600 177.584 0.315 0.000 1.176 358 A CA 1.171 53.346 52.037 0.230 0.000 0.632 358 A CB -0.023 19.132 19.000 0.257 0.000 0.819 358 A HN 0.832 nan 8.150 nan 0.000 0.445 359 E N -1.557 118.871 120.200 0.379 0.000 2.408 359 E HA 0.571 4.923 4.350 0.003 0.000 0.275 359 E C -1.605 175.194 176.600 0.331 0.000 0.935 359 E CA -0.699 55.922 56.400 0.368 0.000 0.775 359 E CB 1.969 31.959 29.700 0.484 0.000 1.277 359 E HN 0.255 nan 8.360 nan 0.000 0.455 360 I N 1.610 122.376 120.570 0.328 0.000 2.336 360 I HA 0.305 4.477 4.170 0.003 0.000 0.292 360 I C -0.790 175.557 176.117 0.384 0.000 0.991 360 I CA -0.672 60.804 61.300 0.292 0.000 1.227 360 I CB 0.599 38.710 38.000 0.185 0.000 1.366 360 I HN 0.245 nan 8.210 nan 0.000 0.466 361 W N 5.538 126.821 121.300 -0.027 0.000 2.496 361 W HA 0.514 5.176 4.660 0.003 0.000 0.327 361 W C -0.528 175.895 176.519 -0.159 0.000 1.086 361 W CA -1.004 56.279 57.345 -0.103 0.000 1.222 361 W CB 1.088 30.473 29.460 -0.126 0.000 1.304 361 W HN 0.001 nan 8.180 nan 0.000 0.547 362 V N 5.849 125.760 119.914 -0.006 0.000 2.334 362 V HA 0.368 4.489 4.120 0.003 0.000 0.281 362 V C -0.009 175.969 176.094 -0.195 0.000 1.016 362 V CA -0.856 61.287 62.300 -0.262 0.000 0.832 362 V CB 0.723 32.390 31.823 -0.261 0.000 0.999 362 V HN 0.328 nan 8.190 nan 0.000 0.439 363 M N 3.375 122.859 119.600 -0.194 0.000 2.336 363 M HA 0.449 4.931 4.480 0.003 0.000 0.342 363 M C -0.426 175.812 176.300 -0.103 0.000 1.128 363 M CA -0.732 54.533 55.300 -0.059 0.000 1.016 363 M CB 1.505 34.166 32.600 0.102 0.000 1.665 363 M HN 0.538 nan 8.290 nan 0.000 0.445 364 D N 2.459 122.801 120.400 -0.098 0.000 2.339 364 D HA 0.123 4.765 4.640 0.003 0.000 0.241 364 D C 0.977 177.184 176.300 -0.155 0.000 1.183 364 D CA 0.109 54.036 54.000 -0.121 0.000 0.859 364 D CB 1.114 41.838 40.800 -0.127 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 1.185 115.658 114.554 -0.135 0.000 3.072 365 T HA -0.046 4.306 4.350 0.003 0.000 0.266 365 T C 1.477 176.026 174.700 -0.251 0.000 1.127 365 T CA 0.730 62.721 62.100 -0.183 0.000 1.107 365 T CB 0.197 68.929 68.868 -0.227 0.000 0.910 365 T HN 0.303 nan 8.240 nan 0.000 0.513 366 K N 1.304 121.589 120.400 -0.192 0.000 2.067 366 K HA 0.007 4.329 4.320 0.003 0.000 0.203 366 K C 2.698 179.153 176.600 -0.242 0.000 1.048 366 K CA 1.614 57.797 56.287 -0.174 0.000 0.954 366 K CB -0.248 32.187 32.500 -0.108 0.000 0.737 366 K HN 0.547 nan 8.250 nan 0.000 0.444 367 T N -1.230 113.176 114.554 -0.248 0.000 3.081 367 T HA 0.096 4.447 4.350 0.003 0.000 0.255 367 T C 0.323 174.788 174.700 -0.391 0.000 1.113 367 T CA -0.019 61.927 62.100 -0.257 0.000 1.082 367 T CB -0.176 68.583 68.868 -0.182 0.000 0.939 367 T HN 0.129 nan 8.240 nan 0.000 0.506 368 K N 0.977 121.009 120.400 -0.614 0.000 3.117 368 K HA -0.128 4.194 4.320 0.003 0.000 0.269 368 K C -0.680 175.633 176.600 -0.479 0.000 1.098 368 K CA 0.435 56.044 56.287 -1.130 0.000 0.785 368 K CB -1.220 30.395 32.500 -1.476 0.000 1.242 368 K HN 0.510 nan 8.250 nan 0.000 0.491 369 Q N 0.311 119.968 119.800 -0.237 0.000 2.389 369 Q HA 0.319 4.661 4.340 0.003 0.000 0.277 369 Q C -0.513 175.449 176.000 -0.063 0.000 1.082 369 Q CA -0.874 54.873 55.803 -0.094 0.000 0.810 369 Q CB 2.181 30.848 28.738 -0.119 0.000 1.374 369 Q HN 0.245 nan 8.270 nan 0.000 0.422 370 R N 0.731 121.191 120.500 -0.068 0.000 2.543 370 R HA 0.175 4.517 4.340 0.003 0.000 0.277 370 R C 0.937 177.137 176.300 -0.168 0.000 1.074 370 R CA 0.207 56.226 56.100 -0.135 0.000 1.076 370 R CB 0.530 30.655 30.300 -0.292 0.000 0.993 370 R HN 0.564 nan 8.270 nan 0.000 0.459 371 V N 0.517 120.333 119.914 -0.164 0.000 3.379 371 V HA 0.514 4.636 4.120 0.003 0.000 0.249 371 V C 0.314 176.314 176.094 -0.158 0.000 1.184 371 V CA 0.730 62.941 62.300 -0.148 0.000 1.106 371 V CB 0.136 31.886 31.823 -0.122 0.000 0.826 371 V HN 0.720 nan 8.190 nan 0.000 0.465 372 A N 1.128 123.839 122.820 -0.180 0.000 2.612 372 A HA 0.893 5.215 4.320 0.003 0.000 0.293 372 A C -0.824 176.641 177.584 -0.197 0.000 1.075 372 A CA -0.828 51.112 52.037 -0.162 0.000 0.680 372 A CB 1.504 20.451 19.000 -0.088 0.000 1.279 372 A HN 0.673 nan 8.150 nan 0.000 0.411 373 R N 0.489 120.885 120.500 -0.173 0.000 2.604 373 R HA 0.804 5.146 4.340 0.003 0.000 0.281 373 R C -1.273 175.027 176.300 -0.000 0.000 1.020 373 R CA -0.514 55.512 56.100 -0.123 0.000 0.899 373 R CB 1.215 31.287 30.300 -0.381 0.000 1.205 373 R HN 1.211 nan 8.270 nan 0.000 0.450 374 I N -2.090 118.539 120.570 0.099 0.000 3.074 374 I HA 0.629 4.801 4.170 0.003 0.000 0.310 374 I C -2.828 173.392 176.117 0.171 0.000 1.153 374 I CA -3.342 58.028 61.300 0.116 0.000 0.993 374 I CB 2.611 40.676 38.000 0.108 0.000 1.237 374 I HN 0.335 nan 8.210 nan 0.000 0.443 375 P HA 0.127 nan 4.420 nan 0.000 0.266 375 P C 0.572 177.991 177.300 0.199 0.000 1.195 375 P CA 0.138 63.348 63.100 0.183 0.000 0.768 375 P CB 0.794 32.585 31.700 0.152 0.000 0.838 376 G N 2.800 111.713 108.800 0.188 0.000 2.683 376 G HA2 -0.099 3.863 3.960 0.003 0.000 0.213 376 G HA3 -0.099 3.863 3.960 0.003 0.000 0.213 376 G C 0.392 175.346 174.900 0.091 0.000 1.142 376 G CA -0.238 44.959 45.100 0.162 0.000 0.793 376 G HN 0.530 nan 8.290 nan 0.000 0.534 377 R N 0.081 120.633 120.500 0.087 0.000 3.627 377 R HA -0.161 4.181 4.340 0.003 0.000 0.281 377 R C -0.113 176.171 176.300 -0.026 0.000 1.140 377 R CA 0.562 56.690 56.100 0.047 0.000 0.761 377 R CB -1.990 28.362 30.300 0.087 0.000 1.181 377 R HN 0.345 nan 8.270 nan 0.000 0.472 378 D N -2.813 117.552 120.400 -0.059 0.000 2.911 378 D HA -0.204 4.438 4.640 0.003 0.000 0.227 378 D C 0.346 176.523 176.300 -0.204 0.000 1.164 378 D CA 1.692 55.620 54.000 -0.119 0.000 0.782 378 D CB -1.076 39.665 40.800 -0.098 0.000 1.094 378 D HN 0.691 nan 8.370 nan 0.000 0.425 379 A N -0.369 122.262 122.820 -0.315 0.000 2.386 379 A HA 0.501 4.823 4.320 0.003 0.000 0.248 379 A C 1.400 178.526 177.584 -0.764 0.000 1.082 379 A CA -0.021 51.709 52.037 -0.512 0.000 0.789 379 A CB 0.504 19.158 19.000 -0.577 0.000 1.025 379 A HN 0.251 nan 8.150 nan 0.000 0.490 380 L N 0.299 121.244 121.223 -0.465 0.000 2.653 380 L HA 0.204 4.546 4.340 0.003 0.000 0.230 380 L C 0.528 177.488 176.870 0.151 0.000 1.055 380 L CA 0.423 55.165 54.840 -0.164 0.000 0.880 380 L CB 0.410 42.494 42.059 0.043 0.000 1.195 380 L HN 0.614 nan 8.230 nan 0.000 0.492 381 S N 0.202 116.037 115.700 0.225 0.000 2.595 381 S HA 0.798 5.270 4.470 0.003 0.000 0.281 381 S C -0.701 174.161 174.600 0.436 0.000 1.117 381 S CA -0.634 57.794 58.200 0.381 0.000 0.873 381 S CB 2.537 65.829 63.200 0.154 0.000 1.108 381 S HN 0.170 nan 8.310 nan 0.000 0.477 382 M N 0.020 119.794 119.600 0.290 0.000 2.716 382 M HA 0.859 5.341 4.480 0.003 0.000 0.278 382 M C -1.006 175.349 176.300 0.091 0.000 1.281 382 M CA -0.525 54.875 55.300 0.167 0.000 0.814 382 M CB 2.062 34.661 32.600 -0.001 0.000 1.719 382 M HN 0.522 nan 8.290 nan 0.000 0.457 383 T N 0.538 115.142 114.554 0.083 0.000 2.840 383 T HA 0.701 5.053 4.350 0.003 0.000 0.317 383 T C -1.977 172.830 174.700 0.178 0.000 1.401 383 T CA -0.640 61.532 62.100 0.120 0.000 1.028 383 T CB 1.707 70.657 68.868 0.137 0.000 1.317 383 T HN 0.619 nan 8.240 nan 0.000 0.495 384 I N 2.863 123.534 120.570 0.169 0.000 2.509 384 I HA 0.434 4.606 4.170 0.003 0.000 0.293 384 I C -0.414 175.704 176.117 0.001 0.000 1.020 384 I CA -0.732 60.618 61.300 0.084 0.000 1.088 384 I CB 1.686 39.695 38.000 0.014 0.000 1.267 384 I HN 0.769 nan 8.210 nan 0.000 0.430 385 D N 4.359 124.568 120.400 -0.319 0.000 2.349 385 D HA 0.252 4.894 4.640 0.003 0.000 0.232 385 D C 0.900 177.030 176.300 -0.284 0.000 1.071 385 D CA -0.320 53.312 54.000 -0.612 0.000 0.832 385 D CB 1.368 41.270 40.800 -1.495 0.000 1.086 385 D HN 0.277 nan 8.370 nan 0.000 0.504 386 Q N 2.190 121.888 119.800 -0.170 0.000 2.046 386 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 386 Q C 1.444 177.393 176.000 -0.085 0.000 0.975 386 Q CA 1.424 57.164 55.803 -0.105 0.000 0.836 386 Q CB -0.127 28.546 28.738 -0.107 0.000 0.896 386 Q HN 0.710 nan 8.270 nan 0.000 0.428 387 Q N 0.095 119.835 119.800 -0.101 0.000 2.230 387 Q HA -0.044 4.298 4.340 0.003 0.000 0.202 387 Q C 1.408 177.382 176.000 -0.043 0.000 0.963 387 Q CA 0.723 56.491 55.803 -0.058 0.000 0.866 387 Q CB 0.151 28.863 28.738 -0.043 0.000 0.931 387 Q HN 0.086 nan 8.270 nan 0.000 0.452 388 R N 0.361 120.807 120.500 -0.089 0.000 2.362 388 R HA 0.112 4.454 4.340 0.003 0.000 0.227 388 R C -0.465 175.809 176.300 -0.043 0.000 0.905 388 R CA -0.060 56.007 56.100 -0.055 0.000 1.067 388 R CB 0.308 30.570 30.300 -0.063 0.000 1.078 388 R HN 0.143 nan 8.270 nan 0.000 0.516 389 N N 0.875 119.559 118.700 -0.027 0.000 2.696 389 N HA -0.201 4.541 4.740 0.003 0.000 0.256 389 N C -1.187 174.297 175.510 -0.043 0.000 1.031 389 N CA 0.941 54.009 53.050 0.030 0.000 0.730 389 N CB -1.106 37.417 38.487 0.060 0.000 0.894 389 N HN 0.232 nan 8.380 nan 0.000 0.544 390 L N -0.190 120.966 121.223 -0.112 0.000 2.354 390 L HA 0.649 4.991 4.340 0.003 0.000 0.264 390 L C 0.271 177.120 176.870 -0.035 0.000 1.008 390 L CA -0.630 54.164 54.840 -0.077 0.000 0.819 390 L CB 2.262 44.242 42.059 -0.131 0.000 1.339 390 L HN 0.153 nan 8.230 nan 0.000 0.420 391 M N 3.275 122.898 119.600 0.039 0.000 2.326 391 M HA 0.561 5.042 4.480 0.003 0.000 0.306 391 M C -1.850 174.568 176.300 0.197 0.000 1.054 391 M CA -0.476 54.849 55.300 0.041 0.000 0.922 391 M CB 1.752 34.223 32.600 -0.214 0.000 1.632 391 M HN 0.467 nan 8.290 nan 0.000 0.436 392 L N 3.831 125.158 121.223 0.174 0.000 2.322 392 L HA 0.704 5.046 4.340 0.003 0.000 0.279 392 L C 0.155 177.123 176.870 0.164 0.000 1.036 392 L CA -0.681 54.224 54.840 0.110 0.000 0.807 392 L CB 1.863 43.862 42.059 -0.101 0.000 1.226 392 L HN 0.791 nan 8.230 nan 0.000 0.433 393 T N 0.503 115.193 114.554 0.227 0.000 2.916 393 T HA 0.775 5.127 4.350 0.003 0.000 0.292 393 T C -1.008 173.770 174.700 0.130 0.000 1.055 393 T CA -0.798 61.464 62.100 0.269 0.000 1.009 393 T CB 2.232 71.350 68.868 0.416 0.000 1.118 393 T HN 0.370 nan 8.240 nan 0.000 0.497 394 L N 1.975 123.249 121.223 0.085 0.000 2.505 394 L HA 0.581 4.923 4.340 0.003 0.000 0.266 394 L C -0.605 176.232 176.870 -0.055 0.000 0.954 394 L CA -0.353 54.487 54.840 0.000 0.000 0.852 394 L CB 2.099 44.156 42.059 -0.003 0.000 1.282 394 L HN 0.884 nan 8.230 nan 0.000 0.403 395 D N 1.962 122.318 120.400 -0.074 0.000 2.363 395 D HA 0.399 5.041 4.640 0.003 0.000 0.214 395 D C 1.103 177.344 176.300 -0.099 0.000 1.093 395 D CA 0.562 54.501 54.000 -0.102 0.000 0.837 395 D CB 0.773 41.518 40.800 -0.092 0.000 0.948 395 D HN 0.951 nan 8.370 nan 0.000 0.507 396 G N -0.763 107.980 108.800 -0.095 0.000 2.339 396 G HA2 -0.178 3.784 3.960 0.003 0.000 0.209 396 G HA3 -0.178 3.784 3.960 0.003 0.000 0.209 396 G C 1.095 175.951 174.900 -0.072 0.000 1.015 396 G CA 0.067 45.105 45.100 -0.103 0.000 0.635 396 G HN 0.756 nan 8.290 nan 0.000 0.499 397 G N -0.116 108.648 108.800 -0.060 0.000 2.649 397 G HA2 0.423 4.385 3.960 0.003 0.000 0.199 397 G HA3 0.423 4.385 3.960 0.003 0.000 0.199 397 G C 0.131 175.001 174.900 -0.050 0.000 1.085 397 G CA 0.730 45.807 45.100 -0.039 0.000 0.804 397 G HN 0.599 nan 8.290 nan 0.000 0.671 398 N N -0.471 118.190 118.700 -0.065 0.000 2.269 398 N HA 0.594 5.336 4.740 0.003 0.000 0.304 398 N C -1.423 174.037 175.510 -0.084 0.000 1.072 398 N CA -0.552 52.449 53.050 -0.081 0.000 0.802 398 N CB 3.299 41.746 38.487 -0.066 0.000 1.348 398 N HN -0.115 nan 8.380 nan 0.000 0.484 399 V N 1.955 121.800 119.914 -0.115 0.000 2.384 399 V HA 0.364 4.486 4.120 0.003 0.000 0.287 399 V C -0.609 175.436 176.094 -0.082 0.000 1.020 399 V CA -0.867 61.374 62.300 -0.099 0.000 0.850 399 V CB 1.095 32.825 31.823 -0.155 0.000 0.987 399 V HN 0.684 nan 8.190 nan 0.000 0.436 400 N N 3.405 122.085 118.700 -0.033 0.000 2.430 400 N HA 0.519 5.261 4.740 0.003 0.000 0.292 400 N C -0.862 174.606 175.510 -0.070 0.000 1.051 400 N CA -0.341 52.659 53.050 -0.083 0.000 0.917 400 N CB 2.535 41.001 38.487 -0.035 0.000 1.164 400 N HN 0.363 nan 8.380 nan 0.000 0.484 401 V N 3.093 122.906 119.914 -0.167 0.000 2.384 401 V HA 0.377 4.499 4.120 0.003 0.000 0.287 401 V C -0.933 175.061 176.094 -0.167 0.000 1.020 401 V CA -0.591 61.671 62.300 -0.062 0.000 0.850 401 V CB 0.100 31.938 31.823 0.024 0.000 0.987 401 V HN 0.504 nan 8.190 nan 0.000 0.436 402 Y N 1.646 121.961 120.300 0.025 0.000 2.446 402 Y HA 0.481 5.033 4.550 0.003 0.000 0.345 402 Y C 0.098 175.994 175.900 -0.007 0.000 0.984 402 Y CA -1.066 57.040 58.100 0.011 0.000 1.058 402 Y CB 1.626 40.082 38.460 -0.007 0.000 1.220 402 Y HN 0.635 nan 8.280 nan 0.000 0.455 403 D N 3.599 124.093 120.400 0.157 0.000 2.295 403 D HA 0.179 4.821 4.640 0.003 0.000 0.248 403 D C 0.164 176.495 176.300 0.051 0.000 1.154 403 D CA -0.164 53.885 54.000 0.081 0.000 0.857 403 D CB 0.639 41.479 40.800 0.067 0.000 1.117 403 D HN 0.594 nan 8.370 nan 0.000 0.468 404 I N 0.975 121.528 120.570 -0.029 0.000 3.762 404 I HA 0.190 4.362 4.170 0.003 0.000 0.333 404 I C 1.058 177.070 176.117 -0.174 0.000 1.566 404 I CA -0.462 60.776 61.300 -0.103 0.000 1.129 404 I CB 0.198 38.053 38.000 -0.242 0.000 1.218 404 I HN 0.190 nan 8.210 nan 0.000 0.456 405 S N -0.492 115.158 115.700 -0.085 0.000 2.474 405 S HA 0.076 4.548 4.470 0.003 0.000 0.235 405 S C 0.894 175.456 174.600 -0.063 0.000 0.997 405 S CA 0.403 58.562 58.200 -0.069 0.000 0.949 405 S CB -0.257 62.942 63.200 -0.003 0.000 0.766 405 S HN 0.572 nan 8.310 nan 0.000 0.517 406 Q N 0.279 120.051 119.800 -0.047 0.000 2.416 406 Q HA 0.456 4.798 4.340 0.003 0.000 0.279 406 Q C -2.296 173.688 176.000 -0.026 0.000 1.101 406 Q CA -2.365 53.422 55.803 -0.028 0.000 0.830 406 Q CB 0.866 29.600 28.738 -0.006 0.000 1.402 406 Q HN -0.024 nan 8.270 nan 0.000 0.445 407 P HA -0.157 nan 4.420 nan 0.000 0.216 407 P C -0.135 177.167 177.300 0.003 0.000 1.150 407 P CA 1.257 64.343 63.100 -0.023 0.000 0.843 407 P CB 0.389 32.065 31.700 -0.040 0.000 0.787 408 E N 0.391 120.596 120.200 0.009 0.000 2.152 408 E HA 0.166 4.518 4.350 0.003 0.000 0.285 408 E C -2.280 174.357 176.600 0.062 0.000 1.043 408 E CA -2.744 53.674 56.400 0.030 0.000 0.839 408 E CB 0.427 30.139 29.700 0.021 0.000 1.069 408 E HN 0.038 nan 8.360 nan 0.000 0.399 409 P HA 0.043 nan 4.420 nan 0.000 0.269 409 P C -1.235 176.183 177.300 0.198 0.000 1.209 409 P CA -0.066 63.104 63.100 0.116 0.000 0.776 409 P CB 0.523 32.228 31.700 0.007 0.000 0.876 410 K N 2.797 123.337 120.400 0.232 0.000 2.413 410 K HA 0.422 4.744 4.320 0.003 0.000 0.257 410 K C -1.381 175.324 176.600 0.174 0.000 0.946 410 K CA -0.902 55.496 56.287 0.185 0.000 0.823 410 K CB 0.413 32.971 32.500 0.095 0.000 1.109 410 K HN 0.212 nan 8.250 nan 0.000 0.427 411 L N 6.293 127.552 121.223 0.060 0.000 2.418 411 L HA 0.223 4.565 4.340 0.003 0.000 0.274 411 L C -0.051 176.730 176.870 -0.149 0.000 1.135 411 L CA 0.568 55.241 54.840 -0.278 0.000 0.870 411 L CB 0.156 42.044 42.059 -0.285 0.000 1.154 411 L HN 0.910 nan 8.230 nan 0.000 0.462 412 L N 4.937 126.065 121.223 -0.158 0.000 2.286 412 L HA 0.277 4.619 4.340 0.003 0.000 0.203 412 L C 0.775 177.605 176.870 -0.066 0.000 1.068 412 L CA 0.177 54.980 54.840 -0.061 0.000 0.811 412 L CB -0.256 41.804 42.059 0.000 0.000 0.989 412 L HN 0.768 nan 8.230 nan 0.000 0.467 413 R N -1.596 118.841 120.500 -0.105 0.000 2.741 413 R HA 0.424 4.766 4.340 0.003 0.000 0.276 413 R C -1.545 174.687 176.300 -0.112 0.000 1.028 413 R CA -0.713 55.339 56.100 -0.081 0.000 0.865 413 R CB 1.171 31.451 30.300 -0.033 0.000 1.268 413 R HN -0.321 nan 8.270 nan 0.000 0.475 414 T N 1.857 116.358 114.554 -0.089 0.000 2.824 414 T HA 0.486 4.838 4.350 0.003 0.000 0.282 414 T C -0.147 174.503 174.700 -0.083 0.000 0.993 414 T CA -0.646 61.399 62.100 -0.092 0.000 0.967 414 T CB 1.012 69.831 68.868 -0.081 0.000 0.960 414 T HN 0.378 nan 8.240 nan 0.000 0.441 415 I N 3.292 123.794 120.570 -0.114 0.000 2.291 415 I HA 0.243 4.415 4.170 0.003 0.000 0.290 415 I C 0.623 176.647 176.117 -0.155 0.000 1.050 415 I CA -0.498 60.708 61.300 -0.157 0.000 1.245 415 I CB 0.630 38.458 38.000 -0.287 0.000 1.405 415 I HN 0.504 nan 8.210 nan 0.000 0.478 416 E N 4.714 124.855 120.200 -0.099 0.000 2.313 416 E HA 0.329 4.681 4.350 0.003 0.000 0.276 416 E C 0.835 177.398 176.600 -0.062 0.000 1.031 416 E CA -0.131 56.225 56.400 -0.072 0.000 0.857 416 E CB 1.215 30.888 29.700 -0.045 0.000 1.040 416 E HN 0.883 nan 8.360 nan 0.000 0.408 417 G N 2.417 111.189 108.800 -0.047 0.000 2.198 417 G HA2 -0.335 3.627 3.960 0.003 0.000 0.257 417 G HA3 -0.335 3.627 3.960 0.003 0.000 0.257 417 G C 0.804 175.720 174.900 0.028 0.000 1.042 417 G CA 0.290 45.385 45.100 -0.010 0.000 0.791 417 G HN 0.636 nan 8.290 nan 0.000 0.502 418 A N -1.351 121.444 122.820 -0.043 0.000 2.067 418 A HA 0.666 4.988 4.320 0.003 0.000 0.219 418 A C 1.526 179.284 177.584 0.291 0.000 1.158 418 A CA 2.147 54.171 52.037 -0.022 0.000 0.661 418 A CB 0.032 18.823 19.000 -0.349 0.000 0.801 418 A HN 2.400 nan 8.150 nan 0.000 0.452 419 A N -1.844 121.083 122.820 0.178 0.000 2.601 419 A HA 0.602 4.924 4.320 0.003 0.000 0.291 419 A C 0.088 177.732 177.584 0.099 0.000 1.075 419 A CA -0.096 52.061 52.037 0.201 0.000 0.671 419 A CB 0.234 19.289 19.000 0.091 0.000 1.277 419 A HN 0.089 nan 8.150 nan 0.000 0.417 420 E N -0.145 120.109 120.200 0.090 0.000 2.140 420 E HA 0.310 4.662 4.350 0.003 0.000 0.191 420 E C 0.556 177.159 176.600 0.006 0.000 0.973 420 E CA 1.027 57.455 56.400 0.047 0.000 0.829 420 E CB 0.336 30.075 29.700 0.066 0.000 0.781 420 E HN 0.865 nan 8.360 nan 0.000 0.466 421 A N 1.251 124.063 122.820 -0.013 0.000 3.307 421 A HA 0.294 4.616 4.320 0.003 0.000 0.289 421 A C -0.762 176.763 177.584 -0.098 0.000 1.138 421 A CA -0.425 51.578 52.037 -0.056 0.000 0.860 421 A CB 0.988 19.976 19.000 -0.021 0.000 1.318 421 A HN 0.003 nan 8.150 nan 0.000 0.551 422 S N 0.860 116.496 115.700 -0.107 0.000 2.472 422 S HA 0.717 5.189 4.470 0.003 0.000 0.303 422 S C 0.202 174.698 174.600 -0.172 0.000 1.099 422 S CA -0.485 57.638 58.200 -0.130 0.000 1.077 422 S CB 0.752 63.903 63.200 -0.083 0.000 1.031 422 S HN 0.566 nan 8.310 nan 0.000 0.487 423 L N 3.702 124.793 121.223 -0.220 0.000 3.014 423 L HA 0.465 4.807 4.340 0.003 0.000 0.263 423 L C 0.253 177.031 176.870 -0.153 0.000 1.207 423 L CA 0.003 54.691 54.840 -0.254 0.000 1.017 423 L CB 0.332 42.097 42.059 -0.490 0.000 1.360 423 L HN 0.628 nan 8.230 nan 0.000 0.560 424 Q N 0.941 120.677 119.800 -0.106 0.000 2.281 424 Q HA 0.440 4.782 4.340 0.003 0.000 0.263 424 Q C -2.078 173.907 176.000 -0.026 0.000 0.989 424 Q CA -0.153 55.620 55.803 -0.049 0.000 0.852 424 Q CB 3.556 32.258 28.738 -0.059 0.000 1.337 424 Q HN -0.063 nan 8.270 nan 0.000 0.418 425 V N 3.614 123.525 119.914 -0.005 0.000 2.823 425 V HA 0.650 4.772 4.120 0.003 0.000 0.312 425 V C -1.652 174.440 176.094 -0.005 0.000 1.072 425 V CA -0.127 62.162 62.300 -0.018 0.000 0.937 425 V CB 2.371 34.153 31.823 -0.068 0.000 1.013 425 V HN 0.921 nan 8.190 nan 0.000 0.430 426 Q N 4.076 123.885 119.800 0.015 0.000 2.345 426 Q HA 0.496 4.838 4.340 0.003 0.000 0.275 426 Q C -1.707 174.351 176.000 0.096 0.000 1.063 426 Q CA -0.469 55.380 55.803 0.076 0.000 0.819 426 Q CB 2.979 31.785 28.738 0.113 0.000 1.356 426 Q HN 0.699 nan 8.270 nan 0.000 0.418 427 F N 0.915 120.952 119.950 0.144 0.000 2.418 427 F HA 0.106 4.635 4.527 0.004 0.000 0.341 427 F C 1.059 177.022 175.800 0.272 0.000 1.120 427 F CA -0.199 57.914 58.000 0.187 0.000 1.232 427 F CB 0.579 39.632 39.000 0.090 0.000 1.175 427 F HN 0.448 nan 8.300 nan 0.000 0.569 428 H N 3.863 123.245 119.070 0.520 0.000 3.070 428 H HA 0.055 4.612 4.556 0.003 0.000 0.313 428 H C -2.196 173.279 175.328 0.244 0.000 0.997 428 H CA -1.243 55.045 56.048 0.400 0.000 1.438 428 H CB 0.706 30.702 29.762 0.391 0.000 1.455 428 H HN 0.214 nan 8.280 nan 0.000 0.575 429 P HA -0.073 nan 4.420 nan 0.000 0.268 429 P C 0.641 178.077 177.300 0.227 0.000 1.205 429 P CA 0.155 63.345 63.100 0.151 0.000 0.771 429 P CB 0.743 32.460 31.700 0.029 0.000 0.858 430 V N -0.079 119.914 119.914 0.132 0.000 3.562 430 V HA 0.304 4.426 4.120 0.003 0.000 0.270 430 V C 1.703 177.831 176.094 0.057 0.000 1.418 430 V CA 1.211 63.572 62.300 0.102 0.000 1.033 430 V CB -0.454 31.416 31.823 0.079 0.000 0.820 430 V HN 0.508 nan 8.190 nan 0.000 0.441 431 G N 0.844 109.668 108.800 0.040 0.000 2.598 431 G HA2 0.374 4.336 3.960 0.003 0.000 0.215 431 G HA3 0.374 4.336 3.960 0.003 0.000 0.215 431 G C 1.087 176.002 174.900 0.025 0.000 1.131 431 G CA 0.757 45.871 45.100 0.023 0.000 0.785 431 G HN 1.505 nan 8.290 nan 0.000 0.539 432 G N 0.000 108.819 108.800 0.032 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 432 G CA 0.000 45.116 45.100 0.027 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925