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 2hjb_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 QVQFHPVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.014 0.000 1.382 74 E CA 0.000 56.407 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.009 0.000 0.812 75 V N 2.053 121.980 119.914 0.020 0.000 2.808 75 V HA 0.337 4.456 4.120 -0.001 0.000 0.308 75 V C -1.013 175.102 176.094 0.035 0.000 1.099 75 V CA -0.878 61.436 62.300 0.024 0.000 0.920 75 V CB 1.900 33.736 31.823 0.022 0.000 1.014 75 V HN 0.595 nan 8.190 nan 0.000 0.425 76 L N 5.062 126.307 121.223 0.036 0.000 2.361 76 L HA 0.639 4.978 4.340 -0.001 0.000 0.278 76 L C 0.505 177.416 176.870 0.067 0.000 1.113 76 L CA 0.870 55.740 54.840 0.051 0.000 0.849 76 L CB 0.917 43.000 42.059 0.040 0.000 1.155 76 L HN 0.964 nan 8.230 nan 0.000 0.452 77 T N 1.967 116.591 114.554 0.117 0.000 2.888 77 T HA 0.907 5.256 4.350 -0.001 0.000 0.284 77 T C 0.158 174.956 174.700 0.163 0.000 1.017 77 T CA -0.208 61.965 62.100 0.123 0.000 1.022 77 T CB 1.654 70.606 68.868 0.140 0.000 1.013 77 T HN 0.760 nan 8.240 nan 0.000 0.465 78 G N -0.800 107.999 108.800 -0.003 0.000 3.107 78 G HA2 0.604 4.563 3.960 -0.001 0.000 0.232 78 G HA3 0.604 4.563 3.960 -0.001 0.000 0.232 78 G C 0.812 175.518 174.900 -0.323 0.000 1.339 78 G CA -0.558 44.520 45.100 -0.036 0.000 1.033 78 G HN 1.933 nan 8.290 nan 0.000 0.567 79 G N -1.508 107.186 108.800 -0.177 0.000 2.148 79 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.254 79 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.254 79 G C 0.374 175.147 174.900 -0.212 0.000 0.981 79 G CA 0.552 45.542 45.100 -0.182 0.000 0.670 79 G HN 0.803 nan 8.290 nan 0.000 0.528 80 H N 0.454 119.545 119.070 0.035 0.000 2.551 80 H HA 0.558 5.113 4.556 -0.001 0.000 0.358 80 H C 0.461 175.810 175.328 0.036 0.000 1.151 80 H CA 0.560 56.626 56.048 0.030 0.000 1.374 80 H CB 1.369 31.146 29.762 0.025 0.000 1.473 80 H HN 0.206 nan 8.280 nan 0.000 0.574 81 S N 0.509 116.305 115.700 0.160 0.000 2.713 81 S HA 0.201 4.670 4.470 -0.001 0.000 0.283 81 S C 0.244 174.892 174.600 0.079 0.000 1.161 81 S CA -0.883 57.377 58.200 0.101 0.000 0.999 81 S CB 1.554 64.796 63.200 0.070 0.000 1.039 81 S HN 0.298 nan 8.310 nan 0.000 0.548 82 V N 2.877 122.821 119.914 0.050 0.000 2.694 82 V HA -0.014 4.105 4.120 -0.001 0.000 0.306 82 V C 1.567 177.657 176.094 -0.007 0.000 1.054 82 V CA 0.767 63.072 62.300 0.007 0.000 1.161 82 V CB 0.997 32.814 31.823 -0.011 0.000 0.916 82 V HN 1.119 nan 8.190 nan 0.000 0.490 83 S N 3.018 118.701 115.700 -0.028 0.000 2.470 83 S HA 0.207 4.676 4.470 -0.001 0.000 0.225 83 S C 0.781 175.357 174.600 -0.040 0.000 1.006 83 S CA 0.364 58.545 58.200 -0.031 0.000 0.934 83 S CB 0.084 63.258 63.200 -0.043 0.000 0.778 83 S HN 1.047 nan 8.310 nan 0.000 0.517 84 A N 2.898 125.684 122.820 -0.056 0.000 2.295 84 A HA 0.731 5.050 4.320 -0.001 0.000 0.318 84 A C -2.585 174.959 177.584 -0.065 0.000 1.134 84 A CA -2.224 49.774 52.037 -0.065 0.000 0.827 84 A CB 0.296 19.245 19.000 -0.084 0.000 1.136 84 A HN 0.300 nan 8.150 nan 0.000 0.493 85 P HA 0.053 nan 4.420 nan 0.000 0.269 85 P C 0.204 177.445 177.300 -0.099 0.000 1.209 85 P CA 0.104 63.164 63.100 -0.066 0.000 0.776 85 P CB 0.583 32.254 31.700 -0.048 0.000 0.876 86 Q N 1.292 120.996 119.800 -0.161 0.000 2.173 86 Q HA -0.239 4.101 4.340 -0.001 0.000 0.208 86 Q C 1.886 177.784 176.000 -0.169 0.000 0.989 86 Q CA 2.109 57.696 55.803 -0.360 0.000 0.872 86 Q CB -0.198 28.199 28.738 -0.569 0.000 0.909 86 Q HN 0.659 nan 8.270 nan 0.000 0.420 87 E N 0.075 120.256 120.200 -0.032 0.000 2.333 87 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 87 E C 0.905 177.630 176.600 0.208 0.000 1.007 87 E CA 1.102 57.564 56.400 0.103 0.000 0.845 87 E CB -0.092 29.652 29.700 0.075 0.000 0.766 87 E HN 0.285 nan 8.360 nan 0.000 0.507 88 N N 0.360 119.106 118.700 0.078 0.000 2.299 88 N HA 0.081 4.820 4.740 -0.001 0.000 0.187 88 N C -0.305 175.278 175.510 0.122 0.000 1.099 88 N CA 0.088 53.125 53.050 -0.021 0.000 0.867 88 N CB 0.375 38.754 38.487 -0.181 0.000 0.974 88 N HN 0.096 nan 8.380 nan 0.000 0.477 89 R N 0.929 121.522 120.500 0.154 0.000 2.357 89 R HA 0.447 4.786 4.340 -0.001 0.000 0.296 89 R C 0.182 176.543 176.300 0.103 0.000 1.052 89 R CA -0.254 55.875 56.100 0.048 0.000 0.988 89 R CB 1.102 31.390 30.300 -0.019 0.000 1.025 89 R HN 0.160 nan 8.270 nan 0.000 0.469 90 I N -1.393 119.084 120.570 -0.155 0.000 2.934 90 I HA 0.502 4.672 4.170 -0.001 0.000 0.306 90 I C -1.350 174.477 176.117 -0.485 0.000 1.110 90 I CA -1.323 59.854 61.300 -0.204 0.000 1.019 90 I CB 2.033 39.902 38.000 -0.218 0.000 1.227 90 I HN 0.417 nan 8.210 nan 0.000 0.434 91 Y N 3.059 123.358 120.300 -0.002 0.000 2.332 91 Y HA 0.556 5.106 4.550 -0.001 0.000 0.326 91 Y C -0.515 175.386 175.900 0.002 0.000 0.978 91 Y CA -0.891 57.213 58.100 0.007 0.000 1.205 91 Y CB 2.079 40.533 38.460 -0.011 0.000 1.131 91 Y HN 0.277 nan 8.280 nan 0.000 0.462 92 V N 5.227 125.217 119.914 0.128 0.000 2.333 92 V HA 0.213 4.333 4.120 -0.001 0.000 0.274 92 V C 0.037 176.143 176.094 0.020 0.000 1.028 92 V CA -0.690 61.661 62.300 0.085 0.000 0.851 92 V CB 1.048 32.960 31.823 0.149 0.000 1.000 92 V HN 0.700 nan 8.190 nan 0.000 0.456 93 M N 4.993 124.578 119.600 -0.025 0.000 2.264 93 M HA 0.315 4.795 4.480 -0.001 0.000 0.340 93 M C -0.349 175.864 176.300 -0.144 0.000 1.420 93 M CA -0.128 55.116 55.300 -0.094 0.000 1.254 93 M CB -0.004 32.537 32.600 -0.100 0.000 1.575 93 M HN 0.569 nan 8.290 nan 0.000 0.452 94 D N 2.280 122.557 120.400 -0.205 0.000 2.347 94 D HA 0.170 4.809 4.640 -0.001 0.000 0.235 94 D C 0.841 177.043 176.300 -0.164 0.000 1.149 94 D CA 0.163 54.050 54.000 -0.188 0.000 0.850 94 D CB 1.077 41.709 40.800 -0.280 0.000 1.061 94 D HN 0.751 nan 8.370 nan 0.000 0.487 95 S N 2.163 117.782 115.700 -0.136 0.000 2.423 95 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 95 S C 1.133 175.696 174.600 -0.063 0.000 1.014 95 S CA 0.421 58.549 58.200 -0.119 0.000 0.965 95 S CB -0.417 62.729 63.200 -0.091 0.000 0.785 95 S HN 0.510 nan 8.310 nan 0.000 0.495 96 V N 1.772 121.673 119.914 -0.022 0.000 5.830 96 V HA -0.235 3.885 4.120 -0.001 0.000 0.274 96 V C 0.800 176.913 176.094 0.032 0.000 0.632 96 V CA 0.960 63.275 62.300 0.025 0.000 0.594 96 V CB -2.954 28.890 31.823 0.035 0.000 0.249 96 V HN 0.607 nan 8.190 nan 0.000 0.697 97 F N 0.849 120.735 119.950 -0.107 0.000 2.161 97 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 97 F C 2.122 177.844 175.800 -0.130 0.000 1.089 97 F CA 2.526 60.453 58.000 -0.122 0.000 1.282 97 F CB 0.044 38.971 39.000 -0.122 0.000 1.010 97 F HN 0.340 nan 8.300 nan 0.000 0.485 98 M N -0.852 118.698 119.600 -0.085 0.000 2.267 98 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 98 M C 0.203 176.047 176.300 -0.761 0.000 1.063 98 M CA 1.631 56.714 55.300 -0.362 0.000 1.090 98 M CB -1.109 31.318 32.600 -0.288 0.000 1.392 98 M HN 0.148 nan 8.290 nan 0.000 0.422 99 H N -0.487 118.543 119.070 -0.066 0.000 2.439 99 H HA 0.198 4.754 4.556 -0.001 0.000 0.228 99 H C 0.658 175.955 175.328 -0.052 0.000 1.423 99 H CA -0.422 55.596 56.048 -0.051 0.000 1.386 99 H CB 0.358 30.110 29.762 -0.017 0.000 1.641 99 H HN 0.092 nan 8.280 nan 0.000 0.508 100 L N 2.226 123.414 121.223 -0.058 0.000 2.362 100 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 100 L C 2.295 179.173 176.870 0.013 0.000 1.134 100 L CA 1.747 56.510 54.840 -0.128 0.000 0.807 100 L CB -0.330 41.529 42.059 -0.333 0.000 0.927 100 L HN 0.460 nan 8.230 nan 0.000 0.447 101 T N -4.145 110.528 114.554 0.199 0.000 3.113 101 T HA -0.109 4.240 4.350 -0.001 0.000 0.263 101 T C 1.268 176.039 174.700 0.117 0.000 1.143 101 T CA 0.897 63.141 62.100 0.239 0.000 1.090 101 T CB -0.305 68.679 68.868 0.193 0.000 0.922 101 T HN 0.501 nan 8.240 nan 0.000 0.521 102 E N 1.871 122.117 120.200 0.077 0.000 2.989 102 E HA 0.221 4.571 4.350 -0.001 0.000 0.207 102 E C -0.060 176.547 176.600 0.013 0.000 0.989 102 E CA -0.386 56.045 56.400 0.052 0.000 1.186 102 E CB 0.419 30.153 29.700 0.057 0.000 1.141 102 E HN 0.655 nan 8.360 nan 0.000 0.454 103 S N 1.306 116.986 115.700 -0.033 0.000 2.569 103 S HA 0.187 4.656 4.470 -0.001 0.000 0.274 103 S C 0.235 174.783 174.600 -0.087 0.000 1.353 103 S CA -0.402 57.747 58.200 -0.085 0.000 1.023 103 S CB 1.038 64.152 63.200 -0.143 0.000 0.876 103 S HN 0.382 nan 8.310 nan 0.000 0.540 104 R N -0.463 119.949 120.500 -0.145 0.000 2.712 104 R HA 0.478 4.817 4.340 -0.001 0.000 0.272 104 R C -2.273 173.875 176.300 -0.252 0.000 1.032 104 R CA -0.917 55.086 56.100 -0.162 0.000 0.874 104 R CB 0.439 30.688 30.300 -0.085 0.000 1.256 104 R HN 0.496 nan 8.270 nan 0.000 0.468 105 V N 2.652 122.456 119.914 -0.183 0.000 2.370 105 V HA 0.348 4.467 4.120 -0.001 0.000 0.279 105 V C -0.287 175.784 176.094 -0.039 0.000 1.029 105 V CA -0.716 61.510 62.300 -0.123 0.000 0.870 105 V CB 0.842 32.637 31.823 -0.046 0.000 0.984 105 V HN 0.560 nan 8.190 nan 0.000 0.451 106 H N 3.181 122.267 119.070 0.027 0.000 2.527 106 H HA 0.509 5.064 4.556 -0.001 0.000 0.321 106 H C -0.355 174.838 175.328 -0.225 0.000 1.087 106 H CA -0.653 55.360 56.048 -0.058 0.000 1.337 106 H CB 1.802 31.682 29.762 0.197 0.000 1.440 106 H HN 0.400 nan 8.280 nan 0.000 0.490 107 V N 5.478 125.124 119.914 -0.448 0.000 2.370 107 V HA 0.235 4.354 4.120 -0.001 0.000 0.283 107 V C -0.460 175.201 176.094 -0.721 0.000 1.023 107 V CA -0.615 61.359 62.300 -0.543 0.000 0.857 107 V CB 0.176 31.713 31.823 -0.477 0.000 0.985 107 V HN 0.610 nan 8.190 nan 0.000 0.443 108 Y N 1.469 121.539 120.300 -0.383 0.000 2.562 108 Y HA 0.473 5.022 4.550 -0.001 0.000 0.343 108 Y C 0.164 175.950 175.900 -0.191 0.000 1.025 108 Y CA -0.855 57.096 58.100 -0.248 0.000 1.082 108 Y CB 1.790 40.173 38.460 -0.128 0.000 1.264 108 Y HN 0.551 nan 8.280 nan 0.000 0.478 109 D N 1.196 121.634 120.400 0.063 0.000 2.317 109 D HA 0.019 4.658 4.640 -0.001 0.000 0.234 109 D C 0.214 176.518 176.300 0.006 0.000 1.112 109 D CA -0.303 53.683 54.000 -0.023 0.000 0.840 109 D CB 0.688 41.445 40.800 -0.072 0.000 1.078 109 D HN 0.597 nan 8.370 nan 0.000 0.486 110 Y N 1.851 122.162 120.300 0.020 0.000 2.516 110 Y HA -0.041 4.509 4.550 -0.001 0.000 0.291 110 Y C 2.001 177.913 175.900 0.020 0.000 1.131 110 Y CA 1.192 59.294 58.100 0.004 0.000 1.281 110 Y CB -0.786 37.679 38.460 0.008 0.000 1.013 110 Y HN 0.298 nan 8.280 nan 0.000 0.554 111 T N -1.005 113.223 114.554 -0.544 0.000 2.904 111 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 111 T C 1.081 175.713 174.700 -0.114 0.000 1.059 111 T CA 1.391 63.291 62.100 -0.333 0.000 1.137 111 T CB -0.526 68.103 68.868 -0.398 0.000 0.879 111 T HN 0.623 nan 8.240 nan 0.000 0.467 112 N N -0.301 118.350 118.700 -0.083 0.000 2.118 112 N HA 0.283 5.023 4.740 -0.001 0.000 0.226 112 N C 1.326 176.840 175.510 0.007 0.000 1.305 112 N CA 0.339 53.370 53.050 -0.032 0.000 0.890 112 N CB 0.033 38.499 38.487 -0.036 0.000 1.118 112 N HN 0.564 nan 8.380 nan 0.000 0.511 113 G N 0.614 109.433 108.800 0.031 0.000 2.143 113 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.249 113 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.249 113 G C -0.217 174.816 174.900 0.221 0.000 0.981 113 G CA 0.363 45.509 45.100 0.077 0.000 0.665 113 G HN 0.620 nan 8.290 nan 0.000 0.528 114 K N -0.053 120.444 120.400 0.162 0.000 2.368 114 K HA 0.443 4.763 4.320 -0.001 0.000 0.282 114 K C -0.006 176.680 176.600 0.143 0.000 1.035 114 K CA -0.848 55.526 56.287 0.145 0.000 0.973 114 K CB 0.115 32.636 32.500 0.037 0.000 0.957 114 K HN 0.088 nan 8.250 nan 0.000 0.474 115 F N 6.081 125.961 119.950 -0.117 0.000 2.502 115 F HA 0.077 4.603 4.527 -0.001 0.000 0.371 115 F C 0.430 176.032 175.800 -0.330 0.000 1.083 115 F CA 0.044 57.720 58.000 -0.541 0.000 1.174 115 F CB 0.389 39.111 39.000 -0.463 0.000 1.096 115 F HN 0.535 nan 8.300 nan 0.000 0.545 116 L N 5.134 125.906 121.223 -0.752 0.000 2.515 116 L HA 0.460 4.799 4.340 -0.001 0.000 0.223 116 L C 1.098 177.723 176.870 -0.409 0.000 1.079 116 L CA 0.407 54.997 54.840 -0.416 0.000 0.857 116 L CB -0.343 41.516 42.059 -0.334 0.000 1.050 116 L HN 0.835 nan 8.230 nan 0.000 0.476 117 G N 0.267 108.587 108.800 -0.800 0.000 2.327 117 G HA2 0.428 4.387 3.960 -0.001 0.000 0.291 117 G HA3 0.428 4.387 3.960 -0.001 0.000 0.291 117 G C -1.697 172.942 174.900 -0.435 0.000 1.290 117 G CA -0.268 44.602 45.100 -0.384 0.000 0.857 117 G HN -0.049 nan 8.290 nan 0.000 0.520 118 M N -1.779 117.785 119.600 -0.061 0.000 2.644 118 M HA 0.851 5.331 4.480 -0.001 0.000 0.273 118 M C -1.530 174.755 176.300 -0.025 0.000 1.253 118 M CA -1.000 54.319 55.300 0.032 0.000 0.852 118 M CB 1.906 34.677 32.600 0.284 0.000 1.708 118 M HN 0.787 nan 8.290 nan 0.000 0.471 119 V N 1.799 121.636 119.914 -0.128 0.000 2.483 119 V HA 0.684 4.803 4.120 -0.001 0.000 0.297 119 V C -2.440 173.477 176.094 -0.296 0.000 1.027 119 V CA -1.305 60.748 62.300 -0.411 0.000 0.855 119 V CB 1.932 33.312 31.823 -0.737 0.000 0.995 119 V HN 0.810 nan 8.190 nan 0.000 0.424 120 P HA 0.267 nan 4.420 nan 0.000 0.275 120 P C 0.290 177.560 177.300 -0.050 0.000 1.227 120 P CA 0.026 63.102 63.100 -0.041 0.000 0.781 120 P CB 0.911 32.668 31.700 0.094 0.000 0.906 121 T N -1.034 113.493 114.554 -0.044 0.000 3.399 121 T HA 0.554 4.903 4.350 -0.001 0.000 0.305 121 T C 0.715 175.367 174.700 -0.080 0.000 0.983 121 T CA 0.329 62.395 62.100 -0.057 0.000 0.967 121 T CB -0.518 68.288 68.868 -0.104 0.000 1.186 121 T HN 0.562 nan 8.240 nan 0.000 0.504 122 A N 1.904 124.701 122.820 -0.038 0.000 5.483 122 A HA -0.171 4.148 4.320 -0.001 0.000 0.309 122 A C -0.012 177.572 177.584 0.001 0.000 1.898 122 A CA 0.852 52.865 52.037 -0.040 0.000 0.716 122 A CB -1.779 17.068 19.000 -0.255 0.000 1.309 122 A HN 1.123 nan 8.150 nan 0.000 0.380 123 F N 3.259 123.124 119.950 -0.141 0.000 2.471 123 F HA 0.439 4.965 4.527 -0.001 0.000 0.365 123 F C 1.311 177.075 175.800 -0.059 0.000 1.095 123 F CA 0.553 58.507 58.000 -0.076 0.000 1.174 123 F CB -0.141 38.835 39.000 -0.040 0.000 1.105 123 F HN 0.838 nan 8.300 nan 0.000 0.535 124 N N 4.185 122.512 118.700 -0.622 0.000 2.667 124 N HA -0.173 4.566 4.740 -0.001 0.000 0.263 124 N C 0.026 175.431 175.510 -0.175 0.000 1.038 124 N CA 0.261 53.015 53.050 -0.493 0.000 0.749 124 N CB -0.716 37.361 38.487 -0.684 0.000 0.892 124 N HN 0.957 nan 8.380 nan 0.000 0.546 125 G N 1.106 109.805 108.800 -0.168 0.000 2.544 125 G HA2 0.210 4.169 3.960 -0.001 0.000 0.242 125 G HA3 0.210 4.169 3.960 -0.001 0.000 0.242 125 G C -0.452 174.363 174.900 -0.142 0.000 1.247 125 G CA -0.150 44.884 45.100 -0.110 0.000 0.840 125 G HN 0.611 nan 8.290 nan 0.000 0.578 126 H N -0.925 118.004 119.070 -0.234 0.000 2.731 126 H HA 0.641 5.197 4.556 -0.001 0.000 0.368 126 H C -0.951 174.302 175.328 -0.124 0.000 1.168 126 H CA -0.614 55.310 56.048 -0.207 0.000 1.181 126 H CB 2.605 32.160 29.762 -0.346 0.000 1.743 126 H HN 0.411 nan 8.280 nan 0.000 0.547 127 V N 1.866 121.922 119.914 0.236 0.000 3.012 127 V HA 0.328 4.447 4.120 -0.001 0.000 0.307 127 V C -1.567 174.741 176.094 0.356 0.000 1.166 127 V CA -0.424 62.057 62.300 0.303 0.000 0.974 127 V CB 2.490 34.354 31.823 0.069 0.000 1.040 127 V HN 0.989 nan 8.190 nan 0.000 0.428 128 Q N 3.455 123.397 119.800 0.235 0.000 2.590 128 Q HA 0.792 5.131 4.340 -0.001 0.000 0.295 128 Q C -2.114 173.767 176.000 -0.198 0.000 0.973 128 Q CA -0.928 54.867 55.803 -0.013 0.000 0.768 128 Q CB 2.418 31.108 28.738 -0.080 0.000 1.479 128 Q HN 0.472 nan 8.270 nan 0.000 0.419 129 V N 1.623 121.336 119.914 -0.336 0.000 2.547 129 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 129 V C 0.153 175.979 176.094 -0.446 0.000 1.040 129 V CA -0.502 61.489 62.300 -0.516 0.000 0.913 129 V CB 1.628 33.050 31.823 -0.669 0.000 0.992 129 V HN 0.920 nan 8.190 nan 0.000 0.449 130 S N 3.114 118.449 115.700 -0.608 0.000 2.568 130 S HA 0.048 4.518 4.470 -0.001 0.000 0.282 130 S C 0.976 175.463 174.600 -0.189 0.000 1.338 130 S CA -0.315 57.638 58.200 -0.412 0.000 1.045 130 S CB 0.248 63.191 63.200 -0.427 0.000 0.873 130 S HN 0.691 nan 8.310 nan 0.000 0.516 131 N N 2.221 120.879 118.700 -0.070 0.000 2.192 131 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 131 N C 1.186 176.680 175.510 -0.027 0.000 1.013 131 N CA 1.640 54.667 53.050 -0.037 0.000 0.863 131 N CB -0.563 37.923 38.487 -0.002 0.000 0.990 131 N HN 0.939 nan 8.380 nan 0.000 0.430 132 D N -1.084 119.299 120.400 -0.028 0.000 2.349 132 D HA 0.059 4.698 4.640 -0.001 0.000 0.224 132 D C 1.228 177.541 176.300 0.021 0.000 1.029 132 D CA 0.813 54.813 54.000 0.000 0.000 0.879 132 D CB -0.439 40.362 40.800 0.003 0.000 0.906 132 D HN 0.236 nan 8.370 nan 0.000 0.528 133 G N 0.754 109.542 108.800 -0.021 0.000 2.184 133 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.264 133 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.264 133 G C 1.080 176.057 174.900 0.127 0.000 0.975 133 G CA 0.587 45.732 45.100 0.074 0.000 0.642 133 G HN 0.481 nan 8.290 nan 0.000 0.536 134 K N -0.705 119.704 120.400 0.015 0.000 2.323 134 K HA 0.135 4.455 4.320 -0.001 0.000 0.197 134 K C 0.759 177.352 176.600 -0.011 0.000 1.043 134 K CA 0.576 56.881 56.287 0.030 0.000 0.997 134 K CB 0.183 32.692 32.500 0.016 0.000 0.807 134 K HN 0.175 nan 8.250 nan 0.000 0.497 135 K N 0.898 121.215 120.400 -0.137 0.000 2.435 135 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 135 K C -0.536 175.845 176.600 -0.365 0.000 0.954 135 K CA -0.589 55.582 56.287 -0.193 0.000 0.820 135 K CB 2.273 34.636 32.500 -0.227 0.000 1.292 135 K HN -0.088 nan 8.250 nan 0.000 0.436 136 I N 2.175 122.635 120.570 -0.183 0.000 2.377 136 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 136 I C -0.619 175.500 176.117 0.003 0.000 0.987 136 I CA -0.869 60.312 61.300 -0.198 0.000 1.185 136 I CB 0.809 38.761 38.000 -0.080 0.000 1.341 136 I HN 0.375 nan 8.210 nan 0.000 0.455 137 Y N 3.731 124.093 120.300 0.104 0.000 2.335 137 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 137 Y C 0.626 176.758 175.900 0.387 0.000 0.977 137 Y CA -0.979 57.272 58.100 0.250 0.000 1.114 137 Y CB 2.033 40.584 38.460 0.152 0.000 1.182 137 Y HN 0.501 nan 8.280 nan 0.000 0.463 138 T N 1.221 116.094 114.554 0.531 0.000 2.932 138 T HA 0.675 5.025 4.350 -0.001 0.000 0.289 138 T C -0.733 174.036 174.700 0.115 0.000 1.039 138 T CA -0.999 61.269 62.100 0.280 0.000 1.024 138 T CB 2.165 71.114 68.868 0.135 0.000 1.090 138 T HN 0.699 nan 8.240 nan 0.000 0.496 139 M N 2.194 121.609 119.600 -0.309 0.000 2.326 139 M HA 0.605 5.084 4.480 -0.001 0.000 0.306 139 M C -1.025 175.159 176.300 -0.194 0.000 1.054 139 M CA -0.152 54.925 55.300 -0.371 0.000 0.922 139 M CB 1.949 33.984 32.600 -0.941 0.000 1.632 139 M HN 1.039 nan 8.290 nan 0.000 0.436 140 T N 1.539 116.031 114.554 -0.103 0.000 2.671 140 T HA 0.641 4.990 4.350 -0.001 0.000 0.300 140 T C -1.555 173.070 174.700 -0.126 0.000 1.238 140 T CA -0.329 61.696 62.100 -0.125 0.000 1.020 140 T CB 2.177 70.917 68.868 -0.214 0.000 1.503 140 T HN 0.690 nan 8.240 nan 0.000 0.497 141 T N 1.901 116.356 114.554 -0.165 0.000 2.881 141 T HA 0.684 5.033 4.350 -0.001 0.000 0.290 141 T C -1.656 172.893 174.700 -0.252 0.000 1.000 141 T CA -0.256 61.780 62.100 -0.107 0.000 0.978 141 T CB 0.601 69.510 68.868 0.067 0.000 0.997 141 T HN 0.444 nan 8.240 nan 0.000 0.443 142 Y N 1.397 121.680 120.300 -0.029 0.000 2.549 142 Y HA 0.574 5.123 4.550 -0.001 0.000 0.339 142 Y C 0.809 176.589 175.900 -0.199 0.000 1.053 142 Y CA -1.037 57.049 58.100 -0.022 0.000 1.105 142 Y CB 1.533 39.985 38.460 -0.015 0.000 1.258 142 Y HN 0.557 nan 8.280 nan 0.000 0.478 143 H N 0.387 119.543 119.070 0.144 0.000 2.768 143 H HA 0.187 4.743 4.556 -0.001 0.000 0.371 143 H C -0.010 175.351 175.328 0.055 0.000 1.151 143 H CA -0.589 55.495 56.048 0.060 0.000 1.165 143 H CB 2.221 31.979 29.762 -0.006 0.000 1.722 143 H HN 0.823 nan 8.280 nan 0.000 0.543 144 E N 1.031 121.310 120.200 0.131 0.000 2.147 144 E HA -0.172 4.178 4.350 -0.001 0.000 0.199 144 E C 0.527 177.166 176.600 0.065 0.000 1.005 144 E CA 1.115 57.555 56.400 0.067 0.000 0.810 144 E CB 0.314 30.038 29.700 0.041 0.000 0.736 144 E HN 0.218 nan 8.360 nan 0.000 0.460 145 R N -0.450 120.095 120.500 0.076 0.000 2.690 145 R HA 0.263 4.602 4.340 -0.001 0.000 0.419 145 R C 0.717 177.036 176.300 0.033 0.000 1.090 145 R CA -0.144 55.981 56.100 0.042 0.000 1.064 145 R CB -0.006 30.305 30.300 0.017 0.000 1.391 145 R HN 0.197 nan 8.270 nan 0.000 0.586 146 I N -0.654 119.963 120.570 0.079 0.000 4.687 146 I HA -0.494 3.676 4.170 -0.001 0.000 0.047 146 I C 1.490 177.531 176.117 -0.126 0.000 0.625 146 I CA 2.585 63.910 61.300 0.043 0.000 0.733 146 I CB -1.424 36.592 38.000 0.026 0.000 0.682 146 I HN 0.268 nan 8.210 nan 0.000 0.158 147 T N 0.072 114.545 114.554 -0.135 0.000 3.086 147 T HA 0.331 4.681 4.350 -0.001 0.000 0.250 147 T C 0.416 174.993 174.700 -0.206 0.000 1.074 147 T CA 0.359 62.332 62.100 -0.211 0.000 0.988 147 T CB -0.080 68.710 68.868 -0.130 0.000 0.988 147 T HN 0.759 nan 8.240 nan 0.000 0.530 148 R N -0.803 119.613 120.500 -0.140 0.000 2.752 148 R HA 0.672 5.012 4.340 -0.001 0.000 0.271 148 R C -0.039 176.262 176.300 0.003 0.000 1.026 148 R CA -0.563 55.486 56.100 -0.085 0.000 0.901 148 R CB 0.546 30.816 30.300 -0.049 0.000 1.243 148 R HN 0.353 nan 8.270 nan 0.000 0.463 149 G N 0.956 109.779 108.800 0.038 0.000 2.660 149 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.247 149 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.247 149 G C -1.295 173.690 174.900 0.143 0.000 1.328 149 G CA -0.209 44.936 45.100 0.074 0.000 0.884 149 G HN 0.783 nan 8.290 nan 0.000 0.531 150 K N 0.109 120.563 120.400 0.090 0.000 2.326 150 K HA 0.402 4.722 4.320 -0.001 0.000 0.275 150 K C 0.903 177.498 176.600 -0.007 0.000 1.018 150 K CA -0.324 55.995 56.287 0.055 0.000 0.962 150 K CB 0.435 32.943 32.500 0.013 0.000 0.953 150 K HN 0.685 nan 8.250 nan 0.000 0.475 151 R N 1.860 122.292 120.500 -0.114 0.000 2.357 151 R HA 0.153 4.493 4.340 -0.001 0.000 0.296 151 R C -1.148 175.031 176.300 -0.202 0.000 1.052 151 R CA -0.190 55.653 56.100 -0.427 0.000 0.988 151 R CB 0.916 30.999 30.300 -0.361 0.000 1.025 151 R HN 0.515 nan 8.270 nan 0.000 0.469 152 S N 3.393 118.990 115.700 -0.171 0.000 2.774 152 S HA 0.195 4.665 4.470 -0.001 0.000 0.297 152 S C -1.571 173.038 174.600 0.015 0.000 1.143 152 S CA -0.900 57.282 58.200 -0.031 0.000 1.090 152 S CB 1.319 64.544 63.200 0.042 0.000 1.019 152 S HN 0.576 nan 8.310 nan 0.000 0.482 153 D N 2.636 123.025 120.400 -0.019 0.000 2.256 153 D HA 0.527 5.167 4.640 -0.001 0.000 0.250 153 D C 0.067 176.390 176.300 0.038 0.000 1.093 153 D CA -0.100 53.898 54.000 -0.003 0.000 0.882 153 D CB 1.487 42.263 40.800 -0.040 0.000 1.185 153 D HN 0.380 nan 8.370 nan 0.000 0.437 154 V N -0.912 119.049 119.914 0.078 0.000 3.147 154 V HA 0.646 4.765 4.120 -0.001 0.000 0.306 154 V C -0.664 175.508 176.094 0.131 0.000 1.209 154 V CA -0.948 61.431 62.300 0.133 0.000 1.023 154 V CB 1.789 33.758 31.823 0.244 0.000 1.059 154 V HN 0.192 nan 8.190 nan 0.000 0.435 155 V N 2.069 122.085 119.914 0.170 0.000 2.532 155 V HA 0.586 4.705 4.120 -0.001 0.000 0.295 155 V C -0.005 176.264 176.094 0.292 0.000 1.041 155 V CA -0.254 62.182 62.300 0.227 0.000 0.926 155 V CB 1.483 33.443 31.823 0.227 0.000 0.992 155 V HN 1.053 nan 8.190 nan 0.000 0.457 156 E N 2.406 122.846 120.200 0.399 0.000 2.238 156 E HA 0.617 4.966 4.350 -0.001 0.000 0.267 156 E C -1.564 175.341 176.600 0.508 0.000 0.887 156 E CA -0.755 55.936 56.400 0.485 0.000 0.769 156 E CB 2.696 32.873 29.700 0.796 0.000 1.187 156 E HN 0.402 nan 8.360 nan 0.000 0.416 157 V N 2.366 122.443 119.914 0.272 0.000 2.398 157 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 157 V C -1.069 175.064 176.094 0.065 0.000 1.026 157 V CA -0.728 61.743 62.300 0.285 0.000 0.868 157 V CB 0.400 32.317 31.823 0.156 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.729 123.063 121.300 0.056 0.000 2.736 158 W HA 0.468 5.128 4.660 -0.001 0.000 0.335 158 W C -0.084 176.439 176.519 0.006 0.000 1.059 158 W CA -0.862 56.507 57.345 0.040 0.000 1.226 158 W CB 1.236 30.758 29.460 0.103 0.000 1.416 158 W HN 0.582 nan 8.180 nan 0.000 0.505 159 D N 1.329 121.845 120.400 0.193 0.000 2.417 159 D HA 0.299 4.939 4.640 -0.001 0.000 0.250 159 D C 1.172 177.585 176.300 0.189 0.000 1.166 159 D CA 0.525 54.608 54.000 0.138 0.000 0.881 159 D CB 1.429 42.282 40.800 0.089 0.000 1.164 159 D HN 0.447 nan 8.370 nan 0.000 0.467 160 A N 3.842 126.748 122.820 0.143 0.000 1.972 160 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 160 A C 1.662 179.361 177.584 0.193 0.000 1.169 160 A CA 1.355 53.502 52.037 0.183 0.000 0.635 160 A CB -0.148 18.979 19.000 0.211 0.000 0.810 160 A HN 0.673 nan 8.150 nan 0.000 0.446 161 D N -0.856 119.628 120.400 0.141 0.000 2.216 161 D HA 0.020 4.659 4.640 -0.001 0.000 0.208 161 D C 1.760 178.125 176.300 0.108 0.000 0.960 161 D CA 0.946 55.010 54.000 0.106 0.000 0.861 161 D CB -0.124 40.719 40.800 0.072 0.000 0.985 161 D HN 0.447 nan 8.370 nan 0.000 0.493 162 K N 0.324 120.797 120.400 0.120 0.000 2.361 162 K HA 0.196 4.515 4.320 -0.001 0.000 0.196 162 K C 0.383 177.092 176.600 0.181 0.000 1.039 162 K CA -0.050 56.312 56.287 0.125 0.000 1.001 162 K CB 0.798 33.356 32.500 0.096 0.000 0.795 162 K HN -0.003 nan 8.250 nan 0.000 0.495 163 L N 2.454 123.820 121.223 0.238 0.000 3.660 163 L HA -0.215 4.124 4.340 -0.001 0.000 0.440 163 L C -0.437 176.764 176.870 0.552 0.000 1.262 163 L CA 0.493 55.546 54.840 0.356 0.000 0.837 163 L CB -2.329 39.864 42.059 0.224 0.000 1.689 163 L HN 0.307 nan 8.230 nan 0.000 0.890 164 T N -3.066 111.762 114.554 0.457 0.000 2.887 164 T HA 0.603 4.952 4.350 -0.001 0.000 0.288 164 T C -0.470 174.100 174.700 -0.216 0.000 1.021 164 T CA -0.784 61.443 62.100 0.212 0.000 1.000 164 T CB 2.357 71.271 68.868 0.077 0.000 1.034 164 T HN 0.153 nan 8.240 nan 0.000 0.467 165 F N 1.651 120.985 119.950 -1.027 0.000 2.484 165 F HA 0.352 4.879 4.527 -0.001 0.000 0.360 165 F C 1.035 176.472 175.800 -0.605 0.000 1.101 165 F CA -0.197 56.936 58.000 -1.446 0.000 1.251 165 F CB 0.725 39.013 39.000 -1.187 0.000 1.132 165 F HN 0.834 nan 8.300 nan 0.000 0.570 166 E N 3.032 122.428 120.200 -1.339 0.000 2.288 166 E HA 0.121 4.471 4.350 -0.001 0.000 0.200 166 E C -0.441 175.527 176.600 -1.054 0.000 0.880 166 E CA -0.122 55.758 56.400 -0.868 0.000 0.971 166 E CB 0.616 30.063 29.700 -0.422 0.000 0.954 166 E HN 0.489 nan 8.360 nan 0.000 0.489 167 K N 1.045 120.706 120.400 -1.231 0.000 2.557 167 K HA 0.195 4.514 4.320 -0.001 0.000 0.261 167 K C -1.889 174.537 176.600 -0.289 0.000 0.932 167 K CA -0.395 55.549 56.287 -0.571 0.000 0.829 167 K CB 2.374 34.722 32.500 -0.252 0.000 1.358 167 K HN -0.100 nan 8.250 nan 0.000 0.430 168 E N 4.589 124.840 120.200 0.085 0.000 2.166 168 E HA 0.381 4.730 4.350 -0.001 0.000 0.275 168 E C -1.124 175.556 176.600 0.133 0.000 0.941 168 E CA -0.726 55.822 56.400 0.245 0.000 0.784 168 E CB 1.068 30.966 29.700 0.331 0.000 1.115 168 E HN 0.475 nan 8.360 nan 0.000 0.399 169 I N 3.261 123.915 120.570 0.139 0.000 2.362 169 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 169 I C -0.241 175.941 176.117 0.108 0.000 0.994 169 I CA -0.624 60.740 61.300 0.108 0.000 1.158 169 I CB 1.945 40.006 38.000 0.101 0.000 1.315 169 I HN 0.416 nan 8.210 nan 0.000 0.451 170 S N 7.044 122.791 115.700 0.079 0.000 2.549 170 S HA 0.466 4.935 4.470 -0.001 0.000 0.279 170 S C -0.143 174.448 174.600 -0.015 0.000 1.321 170 S CA -0.361 57.861 58.200 0.038 0.000 1.054 170 S CB 0.417 63.628 63.200 0.017 0.000 0.899 170 S HN 0.326 nan 8.310 nan 0.000 0.497 171 L N 4.025 125.200 121.223 -0.080 0.000 2.333 171 L HA 0.555 4.895 4.340 -0.001 0.000 0.269 171 L C -2.141 174.547 176.870 -0.304 0.000 1.010 171 L CA -2.615 52.071 54.840 -0.258 0.000 0.818 171 L CB 1.331 43.306 42.059 -0.140 0.000 1.306 171 L HN 0.374 nan 8.230 nan 0.000 0.430 172 P HA 0.116 nan 4.420 nan 0.000 0.269 172 P C -2.540 174.662 177.300 -0.163 0.000 1.215 172 P CA -1.413 61.515 63.100 -0.287 0.000 0.780 172 P CB -0.161 31.351 31.700 -0.314 0.000 0.898 173 P HA 0.108 nan 4.420 nan 0.000 0.226 173 P C 0.001 177.286 177.300 -0.024 0.000 1.783 173 P CA 0.177 63.243 63.100 -0.058 0.000 0.980 173 P CB -0.633 31.038 31.700 -0.047 0.000 1.967 174 K N 0.142 120.527 120.400 -0.025 0.000 2.684 174 K HA 0.186 4.505 4.320 -0.001 0.000 0.189 174 K C 0.243 176.861 176.600 0.029 0.000 1.154 174 K CA -0.763 55.534 56.287 0.017 0.000 1.109 174 K CB 0.100 32.615 32.500 0.025 0.000 0.826 174 K HN -0.045 nan 8.250 nan 0.000 0.501 175 R N 0.478 120.980 120.500 0.003 0.000 2.679 175 R HA 0.202 4.541 4.340 -0.001 0.000 0.268 175 R C 0.048 176.358 176.300 0.017 0.000 1.044 175 R CA -0.558 55.537 56.100 -0.009 0.000 1.105 175 R CB 0.368 30.637 30.300 -0.051 0.000 0.989 175 R HN 0.027 nan 8.270 nan 0.000 0.447 176 V N 2.822 122.733 119.914 -0.006 0.000 2.599 176 V HA -0.002 4.118 4.120 -0.001 0.000 0.300 176 V C -0.343 175.785 176.094 0.057 0.000 1.034 176 V CA 0.517 62.861 62.300 0.074 0.000 1.115 176 V CB 0.375 32.241 31.823 0.073 0.000 0.934 176 V HN 0.831 nan 8.190 nan 0.000 0.485 177 Q N 5.337 125.239 119.800 0.171 0.000 2.372 177 Q HA 0.703 5.042 4.340 -0.001 0.000 0.259 177 Q C 0.071 176.223 176.000 0.253 0.000 0.993 177 Q CA 0.101 56.032 55.803 0.212 0.000 0.854 177 Q CB 1.757 30.663 28.738 0.280 0.000 1.231 177 Q HN 1.072 nan 8.270 nan 0.000 0.462 178 G N 1.348 110.322 108.800 0.289 0.000 2.356 178 G HA2 0.249 4.209 3.960 -0.001 0.000 0.294 178 G HA3 0.249 4.209 3.960 -0.001 0.000 0.294 178 G C -1.245 173.820 174.900 0.276 0.000 1.423 178 G CA -1.047 44.236 45.100 0.306 0.000 0.806 178 G HN 0.414 nan 8.290 nan 0.000 0.527 179 L N 0.608 121.950 121.223 0.199 0.000 2.483 179 L HA 0.149 4.489 4.340 -0.001 0.000 0.275 179 L C 0.475 177.353 176.870 0.013 0.000 1.220 179 L CA -0.404 54.426 54.840 -0.015 0.000 0.833 179 L CB 0.319 42.287 42.059 -0.152 0.000 1.102 179 L HN 0.463 nan 8.230 nan 0.000 0.490 180 N N 2.088 120.653 118.700 -0.226 0.000 3.303 180 N HA 0.096 4.836 4.740 -0.001 0.000 0.304 180 N C -0.713 174.772 175.510 -0.042 0.000 1.302 180 N CA 0.000 52.935 53.050 -0.193 0.000 1.213 180 N CB -0.092 38.201 38.487 -0.324 0.000 1.481 180 N HN 0.372 nan 8.380 nan 0.000 0.546 181 Y N 0.618 121.023 120.300 0.175 0.000 2.610 181 Y HA -0.081 4.469 4.550 -0.001 0.000 0.332 181 Y C 1.763 177.774 175.900 0.184 0.000 1.201 181 Y CA -0.178 58.045 58.100 0.205 0.000 1.465 181 Y CB 0.679 39.292 38.460 0.254 0.000 1.283 181 Y HN 0.204 nan 8.280 nan 0.000 0.563 182 D N 2.518 123.108 120.400 0.318 0.000 2.158 182 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 182 D C 2.106 178.521 176.300 0.192 0.000 0.995 182 D CA 1.624 55.756 54.000 0.221 0.000 0.846 182 D CB -0.372 40.532 40.800 0.174 0.000 0.941 182 D HN 0.891 nan 8.370 nan 0.000 0.456 183 G N -0.158 108.753 108.800 0.183 0.000 2.776 183 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.209 183 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.209 183 G C 1.435 176.316 174.900 -0.031 0.000 1.145 183 G CA -0.045 45.093 45.100 0.063 0.000 0.791 183 G HN 0.270 nan 8.290 nan 0.000 0.530 184 L N -1.240 120.011 121.223 0.048 0.000 2.509 184 L HA 0.402 4.742 4.340 -0.001 0.000 0.222 184 L C 0.044 176.951 176.870 0.062 0.000 1.123 184 L CA 0.021 54.828 54.840 -0.056 0.000 0.856 184 L CB 0.312 42.371 42.059 0.001 0.000 0.985 184 L HN 0.139 nan 8.230 nan 0.000 0.456 185 F N 1.151 121.070 119.950 -0.051 0.000 3.164 185 F HA 0.460 4.986 4.527 -0.001 0.000 0.375 185 F C -0.425 175.371 175.800 -0.006 0.000 1.257 185 F CA -0.780 57.199 58.000 -0.035 0.000 1.171 185 F CB 0.412 39.436 39.000 0.039 0.000 1.588 185 F HN -0.227 nan 8.300 nan 0.000 0.604 186 R N 2.821 123.175 120.500 -0.243 0.000 3.045 186 R HA 0.623 4.963 4.340 -0.001 0.000 0.245 186 R C -1.078 175.045 176.300 -0.295 0.000 1.333 186 R CA -0.830 55.127 56.100 -0.238 0.000 1.036 186 R CB 1.993 32.202 30.300 -0.152 0.000 1.340 186 R HN 0.703 nan 8.270 nan 0.000 0.488 187 Q N -0.792 118.903 119.800 -0.175 0.000 2.511 187 Q HA 0.441 4.780 4.340 -0.001 0.000 0.289 187 Q C -1.003 174.977 176.000 -0.033 0.000 1.021 187 Q CA -0.899 54.836 55.803 -0.113 0.000 0.785 187 Q CB 1.717 30.416 28.738 -0.066 0.000 1.472 187 Q HN 0.605 nan 8.270 nan 0.000 0.411 188 T N -1.257 113.318 114.554 0.035 0.000 2.868 188 T HA 0.158 4.508 4.350 -0.001 0.000 0.292 188 T C 0.985 175.726 174.700 0.069 0.000 1.028 188 T CA 0.282 62.442 62.100 0.100 0.000 1.059 188 T CB 0.940 69.937 68.868 0.214 0.000 0.991 188 T HN 0.613 nan 8.240 nan 0.000 0.531 189 T N 1.603 116.204 114.554 0.078 0.000 2.699 189 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 189 T C 1.585 176.313 174.700 0.048 0.000 1.036 189 T CA 1.925 64.062 62.100 0.061 0.000 1.147 189 T CB -0.628 68.282 68.868 0.070 0.000 0.862 189 T HN 0.948 nan 8.240 nan 0.000 0.446 190 D N 0.617 121.050 120.400 0.055 0.000 2.371 190 D HA 0.134 4.774 4.640 -0.001 0.000 0.221 190 D C 1.541 177.839 176.300 -0.004 0.000 0.986 190 D CA 0.865 54.882 54.000 0.029 0.000 0.899 190 D CB -0.878 39.943 40.800 0.036 0.000 0.902 190 D HN 0.498 nan 8.370 nan 0.000 0.530 191 G N 0.464 109.266 108.800 0.002 0.000 2.184 191 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 191 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 191 G C 1.203 176.048 174.900 -0.091 0.000 0.975 191 G CA 0.544 45.637 45.100 -0.012 0.000 0.642 191 G HN 0.359 nan 8.290 nan 0.000 0.536 192 K N -0.785 119.491 120.400 -0.207 0.000 2.262 192 K HA 0.264 4.584 4.320 -0.001 0.000 0.200 192 K C 0.494 176.613 176.600 -0.801 0.000 1.049 192 K CA 0.662 56.630 56.287 -0.532 0.000 0.979 192 K CB 0.152 32.212 32.500 -0.732 0.000 0.773 192 K HN 0.459 nan 8.250 nan 0.000 0.474 193 F N 0.419 120.337 119.950 -0.055 0.000 2.520 193 F HA 0.430 4.956 4.527 -0.001 0.000 0.322 193 F C 0.334 176.043 175.800 -0.153 0.000 1.103 193 F CA -1.097 56.845 58.000 -0.096 0.000 0.926 193 F CB 1.284 40.244 39.000 -0.066 0.000 1.154 193 F HN -0.310 nan 8.300 nan 0.000 0.453 194 I N 3.205 123.748 120.570 -0.044 0.000 2.428 194 I HA 0.407 4.577 4.170 -0.001 0.000 0.289 194 I C -0.735 175.307 176.117 -0.126 0.000 1.019 194 I CA -0.680 60.512 61.300 -0.179 0.000 1.351 194 I CB 1.269 39.093 38.000 -0.293 0.000 1.412 194 I HN 0.240 nan 8.210 nan 0.000 0.513 195 V N 7.149 126.934 119.914 -0.215 0.000 2.483 195 V HA 0.486 4.605 4.120 -0.001 0.000 0.297 195 V C -0.429 175.534 176.094 -0.218 0.000 1.027 195 V CA -0.601 61.520 62.300 -0.298 0.000 0.855 195 V CB 1.534 33.007 31.823 -0.585 0.000 0.995 195 V HN 0.544 nan 8.190 nan 0.000 0.424 196 L N 2.275 123.427 121.223 -0.119 0.000 2.350 196 L HA 0.903 5.242 4.340 -0.001 0.000 0.260 196 L C -0.663 176.154 176.870 -0.087 0.000 1.015 196 L CA -0.936 53.899 54.840 -0.009 0.000 0.821 196 L CB 1.884 44.045 42.059 0.171 0.000 1.370 196 L HN 0.470 nan 8.230 nan 0.000 0.416 197 Q N 1.647 121.358 119.800 -0.148 0.000 2.261 197 Q HA 0.497 4.836 4.340 -0.001 0.000 0.252 197 Q C -1.242 174.695 176.000 -0.104 0.000 0.915 197 Q CA 0.174 55.836 55.803 -0.237 0.000 0.915 197 Q CB 1.010 29.409 28.738 -0.566 0.000 1.204 197 Q HN 0.742 nan 8.270 nan 0.000 0.421 198 N N 1.571 120.263 118.700 -0.012 0.000 2.384 198 N HA 0.815 5.555 4.740 -0.001 0.000 0.301 198 N C -1.633 173.983 175.510 0.176 0.000 1.133 198 N CA -0.439 52.657 53.050 0.077 0.000 0.853 198 N CB 2.033 40.578 38.487 0.098 0.000 1.241 198 N HN 0.614 nan 8.380 nan 0.000 0.502 199 A N -0.143 122.790 122.820 0.188 0.000 2.456 199 A HA 0.449 4.768 4.320 -0.001 0.000 0.288 199 A C 0.333 177.997 177.584 0.133 0.000 1.042 199 A CA -0.515 51.652 52.037 0.217 0.000 0.738 199 A CB 0.673 19.861 19.000 0.313 0.000 1.266 199 A HN 0.621 nan 8.150 nan 0.000 0.407 200 S N 1.909 117.670 115.700 0.102 0.000 2.506 200 S HA 0.195 4.664 4.470 -0.001 0.000 0.219 200 S C -0.470 174.164 174.600 0.056 0.000 1.031 200 S CA 0.723 58.966 58.200 0.071 0.000 0.911 200 S CB -0.446 62.790 63.200 0.059 0.000 0.812 200 S HN 0.601 nan 8.310 nan 0.000 0.497 201 P HA 0.515 nan 4.420 nan 0.000 0.275 201 P C 0.160 177.500 177.300 0.067 0.000 1.310 201 P CA -0.002 63.133 63.100 0.058 0.000 0.904 201 P CB 0.166 31.884 31.700 0.030 0.000 1.381 202 A N 1.589 124.446 122.820 0.062 0.000 2.540 202 A HA 0.347 4.666 4.320 -0.001 0.000 0.239 202 A C 0.747 178.399 177.584 0.114 0.000 1.061 202 A CA 0.371 52.451 52.037 0.071 0.000 0.758 202 A CB -0.311 18.723 19.000 0.057 0.000 0.991 202 A HN 0.370 nan 8.150 nan 0.000 0.502 203 T N 0.483 115.123 114.554 0.143 0.000 2.882 203 T HA 0.640 4.989 4.350 -0.001 0.000 0.287 203 T C 0.057 174.846 174.700 0.147 0.000 0.992 203 T CA 0.113 62.339 62.100 0.211 0.000 1.076 203 T CB 0.944 70.019 68.868 0.345 0.000 0.961 203 T HN 1.676 nan 8.240 nan 0.000 0.490 204 S N 2.292 118.071 115.700 0.132 0.000 2.618 204 S HA 0.720 5.189 4.470 -0.001 0.000 0.277 204 S C -1.030 173.617 174.600 0.078 0.000 1.138 204 S CA -1.135 57.126 58.200 0.101 0.000 0.844 204 S CB 1.037 64.297 63.200 0.099 0.000 1.127 204 S HN 0.773 nan 8.310 nan 0.000 0.474 205 I N 1.381 121.989 120.570 0.063 0.000 2.377 205 I HA 0.581 4.751 4.170 -0.001 0.000 0.293 205 I C 0.732 176.858 176.117 0.016 0.000 0.987 205 I CA -0.620 60.691 61.300 0.017 0.000 1.185 205 I CB 1.772 39.783 38.000 0.018 0.000 1.341 205 I HN 0.916 nan 8.210 nan 0.000 0.455 206 G N 6.825 115.634 108.800 0.015 0.000 2.371 206 G HA2 0.639 4.599 3.960 -0.001 0.000 0.326 206 G HA3 0.639 4.599 3.960 -0.001 0.000 0.326 206 G C -0.621 174.173 174.900 -0.176 0.000 1.127 206 G CA -0.377 44.715 45.100 -0.014 0.000 0.885 206 G HN 0.326 nan 8.290 nan 0.000 0.477 207 I N 1.796 122.131 120.570 -0.392 0.000 2.404 207 I HA 0.373 4.542 4.170 -0.001 0.000 0.293 207 I C -0.363 175.586 176.117 -0.280 0.000 0.992 207 I CA -1.072 60.059 61.300 -0.282 0.000 1.149 207 I CB 1.400 39.227 38.000 -0.289 0.000 1.315 207 I HN 0.041 nan 8.210 nan 0.000 0.446 208 V N 4.922 124.810 119.914 -0.042 0.000 2.444 208 V HA 0.244 4.363 4.120 -0.001 0.000 0.294 208 V C -0.135 176.049 176.094 0.150 0.000 1.022 208 V CA -0.705 61.622 62.300 0.046 0.000 0.850 208 V CB 2.099 33.965 31.823 0.070 0.000 0.992 208 V HN 0.667 nan 8.190 nan 0.000 0.426 209 D N 4.124 124.626 120.400 0.170 0.000 2.336 209 D HA 0.147 4.787 4.640 -0.001 0.000 0.249 209 D C 0.944 177.222 176.300 -0.036 0.000 1.213 209 D CA 0.072 54.154 54.000 0.136 0.000 0.870 209 D CB 1.976 42.876 40.800 0.167 0.000 1.076 209 D HN 0.262 nan 8.370 nan 0.000 0.483 210 V N 4.887 124.708 119.914 -0.156 0.000 2.270 210 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 210 V C 2.546 178.585 176.094 -0.091 0.000 1.043 210 V CA 2.034 64.244 62.300 -0.150 0.000 1.014 210 V CB -0.860 30.853 31.823 -0.184 0.000 0.645 210 V HN 0.717 nan 8.190 nan 0.000 0.447 211 A N -0.010 122.742 122.820 -0.113 0.000 1.884 211 A HA -0.309 4.011 4.320 -0.001 0.000 0.219 211 A C 2.269 179.829 177.584 -0.040 0.000 1.197 211 A CA 2.434 54.426 52.037 -0.074 0.000 0.637 211 A CB -0.529 18.415 19.000 -0.094 0.000 0.827 211 A HN 0.557 nan 8.150 nan 0.000 0.450 212 K N -1.803 118.580 120.400 -0.029 0.000 2.366 212 K HA 0.164 4.484 4.320 -0.001 0.000 0.198 212 K C 1.008 177.614 176.600 0.010 0.000 1.044 212 K CA 0.496 56.783 56.287 0.001 0.000 0.973 212 K CB -0.176 32.339 32.500 0.024 0.000 0.767 212 K HN 0.776 nan 8.250 nan 0.000 0.475 213 G N 2.693 111.496 108.800 0.004 0.000 2.246 213 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.273 213 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.273 213 G C -0.891 174.038 174.900 0.049 0.000 1.055 213 G CA 0.302 45.411 45.100 0.016 0.000 0.851 213 G HN 0.259 nan 8.290 nan 0.000 0.500 214 D N -1.477 118.963 120.400 0.066 0.000 2.738 214 D HA 0.418 5.057 4.640 -0.001 0.000 0.237 214 D C -0.396 175.993 176.300 0.148 0.000 1.123 214 D CA -0.628 53.435 54.000 0.104 0.000 0.856 214 D CB 1.020 41.871 40.800 0.084 0.000 1.552 214 D HN 0.117 nan 8.370 nan 0.000 0.480 215 Y N 1.645 121.969 120.300 0.040 0.000 2.402 215 Y HA 0.219 4.768 4.550 -0.001 0.000 0.333 215 Y C 1.215 177.138 175.900 0.038 0.000 1.076 215 Y CA 0.328 58.451 58.100 0.039 0.000 1.299 215 Y CB 0.719 39.198 38.460 0.032 0.000 1.197 215 Y HN 0.196 nan 8.280 nan 0.000 0.517 216 V N 0.995 120.779 119.914 -0.216 0.000 3.572 216 V HA 0.408 4.527 4.120 -0.001 0.000 0.260 216 V C -0.405 175.569 176.094 -0.200 0.000 1.324 216 V CA 0.436 62.663 62.300 -0.122 0.000 1.068 216 V CB 0.607 32.401 31.823 -0.048 0.000 0.837 216 V HN 0.614 nan 8.190 nan 0.000 0.450 217 E N 0.408 120.362 120.200 -0.410 0.000 2.321 217 E HA 0.484 4.833 4.350 -0.001 0.000 0.281 217 E C -2.066 174.331 176.600 -0.339 0.000 0.910 217 E CA -0.264 55.970 56.400 -0.276 0.000 0.770 217 E CB 1.992 31.562 29.700 -0.216 0.000 1.225 217 E HN 0.254 nan 8.360 nan 0.000 0.417 218 D N 3.092 123.431 120.400 -0.101 0.000 2.414 218 D HA 0.287 4.926 4.640 -0.001 0.000 0.232 218 D C -0.979 175.330 176.300 0.015 0.000 1.070 218 D CA -0.494 53.519 54.000 0.022 0.000 0.839 218 D CB 1.355 42.252 40.800 0.162 0.000 1.079 218 D HN 0.198 nan 8.370 nan 0.000 0.521 219 V N 4.651 124.576 119.914 0.018 0.000 2.276 219 V HA 0.095 4.215 4.120 -0.001 0.000 0.249 219 V C 1.742 177.865 176.094 0.048 0.000 1.160 219 V CA 0.101 62.420 62.300 0.031 0.000 1.042 219 V CB -0.048 31.814 31.823 0.065 0.000 1.224 219 V HN 0.721 nan 8.190 nan 0.000 0.496 220 T N 0.335 114.913 114.554 0.040 0.000 3.085 220 T HA 0.001 4.351 4.350 -0.001 0.000 0.263 220 T C 1.851 176.573 174.700 0.036 0.000 1.127 220 T CA 0.789 62.916 62.100 0.046 0.000 1.103 220 T CB 0.125 69.017 68.868 0.041 0.000 0.921 220 T HN 0.603 nan 8.240 nan 0.000 0.510 221 A N 1.509 124.343 122.820 0.024 0.000 2.070 221 A HA 0.388 4.708 4.320 -0.001 0.000 0.220 221 A C 2.485 180.084 177.584 0.025 0.000 1.159 221 A CA 1.235 53.281 52.037 0.014 0.000 0.656 221 A CB -0.987 18.010 19.000 -0.005 0.000 0.800 221 A HN 0.724 nan 8.150 nan 0.000 0.453 222 A N -0.588 122.260 122.820 0.047 0.000 2.259 222 A HA 0.575 4.894 4.320 -0.001 0.000 0.208 222 A C 1.223 178.856 177.584 0.081 0.000 1.201 222 A CA 0.527 52.605 52.037 0.068 0.000 0.824 222 A CB -0.954 18.103 19.000 0.095 0.000 0.838 222 A HN 1.011 nan 8.150 nan 0.000 0.485 223 A N -0.854 122.006 122.820 0.068 0.000 2.565 223 A HA 0.411 4.730 4.320 -0.001 0.000 0.237 223 A C 1.681 179.304 177.584 0.065 0.000 1.053 223 A CA 0.740 52.820 52.037 0.072 0.000 0.755 223 A CB -0.611 18.419 19.000 0.050 0.000 0.980 223 A HN 1.980 nan 8.150 nan 0.000 0.506 224 G N 0.574 109.421 108.800 0.079 0.000 2.179 224 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 224 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 224 G C 0.377 175.327 174.900 0.082 0.000 0.977 224 G CA 0.376 45.509 45.100 0.056 0.000 0.641 224 G HN 1.201 nan 8.290 nan 0.000 0.533 225 c N -0.708 117.974 118.600 0.136 0.000 2.451 225 c HA 0.923 5.492 4.570 -0.001 0.000 0.391 225 c C 0.153 174.453 174.090 0.350 0.000 1.286 225 c CA -0.805 55.629 56.329 0.174 0.000 1.935 225 c CB 1.516 44.099 42.510 0.121 0.000 2.188 225 c HN 0.526 nan 8.230 nan 0.000 0.523 226 W N 1.063 122.374 121.300 0.019 0.000 3.615 226 W HA 0.474 5.133 4.660 -0.001 0.000 0.319 226 W C -0.737 175.798 176.519 0.027 0.000 1.172 226 W CA 0.159 57.515 57.345 0.018 0.000 1.240 226 W CB 1.596 31.053 29.460 -0.004 0.000 1.313 226 W HN 1.219 nan 8.180 nan 0.000 0.487 227 S N 1.782 117.165 115.700 -0.527 0.000 3.218 227 S HA -0.156 4.313 4.470 -0.001 0.000 0.840 227 S C -1.813 172.700 174.600 -0.145 0.000 1.043 227 S CA -0.488 57.476 58.200 -0.393 0.000 1.212 227 S CB -1.150 61.911 63.200 -0.231 0.000 0.842 227 S HN 0.840 nan 8.310 nan 0.000 0.264 228 V N 2.868 122.703 119.914 -0.131 0.000 2.384 228 V HA 0.625 4.744 4.120 -0.001 0.000 0.287 228 V C 0.224 176.316 176.094 -0.003 0.000 1.020 228 V CA -0.509 61.734 62.300 -0.095 0.000 0.850 228 V CB 1.231 32.891 31.823 -0.272 0.000 0.987 228 V HN 0.761 nan 8.190 nan 0.000 0.436 229 I N 7.460 128.077 120.570 0.079 0.000 2.405 229 I HA 0.370 4.539 4.170 -0.001 0.000 0.280 229 I C -2.486 173.663 176.117 0.054 0.000 1.027 229 I CA -1.864 59.484 61.300 0.081 0.000 1.161 229 I CB 1.847 39.927 38.000 0.134 0.000 1.300 229 I HN 0.428 nan 8.210 nan 0.000 0.463 230 P HA 0.142 nan 4.420 nan 0.000 0.272 230 P C -1.070 176.199 177.300 -0.052 0.000 1.230 230 P CA -0.407 62.722 63.100 0.048 0.000 0.788 230 P CB 0.504 32.228 31.700 0.041 0.000 0.949 231 Q N 2.603 122.349 119.800 -0.091 0.000 2.368 231 Q HA 0.214 4.554 4.340 -0.001 0.000 0.256 231 Q C -1.752 174.317 176.000 0.116 0.000 0.980 231 Q CA -1.653 54.047 55.803 -0.172 0.000 0.887 231 Q CB 1.023 29.548 28.738 -0.355 0.000 1.221 231 Q HN 0.329 nan 8.270 nan 0.000 0.458 232 P HA -0.123 nan 4.420 nan 0.000 0.230 232 P C 0.423 177.817 177.300 0.158 0.000 1.158 232 P CA 0.924 64.124 63.100 0.167 0.000 0.769 232 P CB 0.240 32.035 31.700 0.158 0.000 0.807 233 N N -0.690 118.144 118.700 0.224 0.000 2.336 233 N HA 0.001 4.740 4.740 -0.001 0.000 0.189 233 N C 0.276 175.862 175.510 0.127 0.000 1.113 233 N CA 0.183 53.329 53.050 0.159 0.000 0.858 233 N CB 0.021 38.605 38.487 0.162 0.000 0.970 233 N HN 0.082 nan 8.380 nan 0.000 0.471 234 R N -0.000 120.570 120.500 0.118 0.000 2.725 234 R HA 0.322 4.662 4.340 -0.001 0.000 0.277 234 R C -1.925 174.421 176.300 0.076 0.000 0.987 234 R CA -1.625 54.525 56.100 0.083 0.000 0.901 234 R CB 2.226 32.566 30.300 0.068 0.000 1.207 234 R HN -0.105 nan 8.270 nan 0.000 0.463 235 P HA -0.156 nan 4.420 nan 0.000 0.217 235 P C -0.152 177.217 177.300 0.116 0.000 1.150 235 P CA 1.425 64.575 63.100 0.083 0.000 0.832 235 P CB 0.274 32.020 31.700 0.076 0.000 0.787 236 R N -1.913 118.655 120.500 0.113 0.000 2.533 236 R HA 0.525 4.864 4.340 -0.001 0.000 0.268 236 R C -0.914 175.437 176.300 0.084 0.000 1.303 236 R CA -0.293 55.901 56.100 0.156 0.000 1.429 236 R CB -0.227 30.203 30.300 0.217 0.000 1.361 236 R HN -0.207 nan 8.270 nan 0.000 0.745 237 S N 1.284 117.023 115.700 0.066 0.000 2.568 237 S HA 0.855 5.324 4.470 -0.001 0.000 0.293 237 S C -0.941 173.674 174.600 0.025 0.000 1.089 237 S CA -0.657 57.502 58.200 -0.067 0.000 0.945 237 S CB 1.398 64.541 63.200 -0.095 0.000 1.077 237 S HN 0.420 nan 8.310 nan 0.000 0.485 238 F N -0.952 118.930 119.950 -0.114 0.000 2.741 238 F HA 0.777 5.304 4.527 -0.001 0.000 0.313 238 F C -1.340 174.380 175.800 -0.134 0.000 1.153 238 F CA -1.341 56.577 58.000 -0.137 0.000 0.931 238 F CB 0.966 39.910 39.000 -0.094 0.000 1.335 238 F HN 0.400 nan 8.300 nan 0.000 0.460 239 M N 1.114 120.771 119.600 0.094 0.000 2.716 239 M HA 0.685 5.165 4.480 -0.001 0.000 0.307 239 M C -0.867 175.535 176.300 0.171 0.000 1.223 239 M CA -0.816 54.507 55.300 0.039 0.000 0.871 239 M CB 2.531 35.117 32.600 -0.024 0.000 1.739 239 M HN 0.836 nan 8.290 nan 0.000 0.475 240 T N 0.792 115.412 114.554 0.111 0.000 2.903 240 T HA 0.705 5.054 4.350 -0.001 0.000 0.299 240 T C -1.420 173.322 174.700 0.070 0.000 1.093 240 T CA -0.617 61.546 62.100 0.105 0.000 1.002 240 T CB 1.139 70.078 68.868 0.119 0.000 1.127 240 T HN 0.527 nan 8.240 nan 0.000 0.488 241 I N 3.089 123.704 120.570 0.075 0.000 2.342 241 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 241 I C 0.197 176.370 176.117 0.093 0.000 1.010 241 I CA -0.551 60.785 61.300 0.061 0.000 1.308 241 I CB 0.849 38.874 38.000 0.041 0.000 1.400 241 I HN 0.583 nan 8.210 nan 0.000 0.488 242 c N 3.393 122.023 118.600 0.049 0.000 2.486 242 c HA 0.440 5.010 4.570 -0.001 0.000 0.348 242 c C 1.757 175.833 174.090 -0.024 0.000 1.203 242 c CA -0.555 55.789 56.329 0.025 0.000 1.911 242 c CB 1.371 43.878 42.510 -0.005 0.000 2.340 242 c HN 0.985 nan 8.230 nan 0.000 0.511 243 G N 0.499 109.279 108.800 -0.033 0.000 2.708 243 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.210 243 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.210 243 G C 0.781 175.593 174.900 -0.148 0.000 1.141 243 G CA 0.984 46.038 45.100 -0.077 0.000 0.788 243 G HN 0.927 nan 8.290 nan 0.000 0.531 244 D N -0.810 119.493 120.400 -0.162 0.000 2.340 244 D HA 0.172 4.812 4.640 -0.001 0.000 0.220 244 D C 1.653 177.742 176.300 -0.353 0.000 1.039 244 D CA 0.381 54.258 54.000 -0.204 0.000 0.866 244 D CB -0.494 40.222 40.800 -0.138 0.000 0.913 244 D HN 0.364 nan 8.370 nan 0.000 0.523 245 G N -0.938 107.540 108.800 -0.537 0.000 2.143 245 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.249 245 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.249 245 G C 0.497 175.027 174.900 -0.616 0.000 0.981 245 G CA 0.060 44.488 45.100 -1.120 0.000 0.665 245 G HN 0.843 nan 8.290 nan 0.000 0.528 246 G N -1.219 107.414 108.800 -0.278 0.000 3.013 246 G HA2 0.781 4.741 3.960 -0.001 0.000 0.278 246 G HA3 0.781 4.741 3.960 -0.001 0.000 0.278 246 G C -0.615 174.256 174.900 -0.048 0.000 1.353 246 G CA -1.161 43.866 45.100 -0.121 0.000 1.043 246 G HN 0.655 nan 8.290 nan 0.000 0.523 247 L N 0.018 121.230 121.223 -0.018 0.000 2.346 247 L HA 0.507 4.847 4.340 -0.001 0.000 0.276 247 L C -0.907 175.958 176.870 -0.009 0.000 1.006 247 L CA -0.858 53.983 54.840 0.000 0.000 0.817 247 L CB 2.040 44.117 42.059 0.028 0.000 1.272 247 L HN 0.339 nan 8.230 nan 0.000 0.421 248 L N 2.396 123.612 121.223 -0.011 0.000 2.272 248 L HA 0.502 4.841 4.340 -0.001 0.000 0.289 248 L C -0.168 176.658 176.870 -0.073 0.000 1.032 248 L CA 0.399 55.218 54.840 -0.035 0.000 0.810 248 L CB 1.621 43.667 42.059 -0.021 0.000 1.205 248 L HN 0.489 nan 8.230 nan 0.000 0.422 249 T N 6.436 120.924 114.554 -0.111 0.000 2.799 249 T HA 0.557 4.906 4.350 -0.001 0.000 0.286 249 T C -0.185 174.341 174.700 -0.291 0.000 0.973 249 T CA -0.228 61.752 62.100 -0.199 0.000 1.035 249 T CB 0.643 69.424 68.868 -0.145 0.000 0.932 249 T HN 0.313 nan 8.240 nan 0.000 0.469 250 I N 4.040 124.277 120.570 -0.555 0.000 2.404 250 I HA 0.386 4.555 4.170 -0.001 0.000 0.293 250 I C -0.191 175.554 176.117 -0.620 0.000 0.992 250 I CA -0.907 60.010 61.300 -0.639 0.000 1.149 250 I CB 1.621 39.043 38.000 -0.964 0.000 1.315 250 I HN 0.523 nan 8.210 nan 0.000 0.446 251 N N 7.287 125.780 118.700 -0.345 0.000 2.479 251 N HA 0.463 5.202 4.740 -0.001 0.000 0.261 251 N C -0.629 174.774 175.510 -0.177 0.000 0.979 251 N CA -0.471 52.444 53.050 -0.224 0.000 0.930 251 N CB 2.437 40.840 38.487 -0.141 0.000 1.172 251 N HN 0.436 nan 8.380 nan 0.000 0.499 252 L N 0.931 122.063 121.223 -0.151 0.000 2.350 252 L HA 0.460 4.799 4.340 -0.001 0.000 0.275 252 L C 1.587 178.389 176.870 -0.113 0.000 1.099 252 L CA -0.662 54.077 54.840 -0.169 0.000 0.808 252 L CB 0.737 42.633 42.059 -0.271 0.000 1.149 252 L HN 0.433 nan 8.230 nan 0.000 0.442 253 G N 0.549 109.279 108.800 -0.116 0.000 2.588 253 G HA2 0.048 4.007 3.960 -0.001 0.000 0.278 253 G HA3 0.048 4.007 3.960 -0.001 0.000 0.278 253 G C 0.628 175.526 174.900 -0.004 0.000 1.307 253 G CA -0.237 44.832 45.100 -0.051 0.000 1.016 253 G HN 0.735 nan 8.290 nan 0.000 0.503 254 E N -0.246 119.985 120.200 0.051 0.000 2.160 254 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 254 E C 1.887 178.611 176.600 0.205 0.000 0.991 254 E CA 1.818 58.294 56.400 0.128 0.000 0.810 254 E CB 0.028 29.776 29.700 0.080 0.000 0.742 254 E HN 0.555 nan 8.360 nan 0.000 0.466 255 D N -2.316 118.143 120.400 0.099 0.000 2.339 255 D HA 0.110 4.749 4.640 -0.001 0.000 0.217 255 D C 1.320 177.628 176.300 0.013 0.000 1.050 255 D CA 0.787 54.850 54.000 0.104 0.000 0.856 255 D CB 0.027 40.850 40.800 0.037 0.000 0.922 255 D HN 0.240 nan 8.370 nan 0.000 0.518 256 G N 0.230 108.849 108.800 -0.301 0.000 2.175 256 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 256 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 256 G C 0.210 174.858 174.900 -0.421 0.000 0.982 256 G CA 0.118 44.725 45.100 -0.822 0.000 0.641 256 G HN 0.456 nan 8.290 nan 0.000 0.527 257 K N 0.208 120.471 120.400 -0.229 0.000 2.168 257 K HA 0.526 4.846 4.320 -0.001 0.000 0.258 257 K C 0.698 177.207 176.600 -0.151 0.000 1.010 257 K CA -0.550 55.644 56.287 -0.156 0.000 0.929 257 K CB 1.572 34.017 32.500 -0.092 0.000 0.998 257 K HN 0.021 nan 8.250 nan 0.000 0.479 258 V N 3.021 122.864 119.914 -0.118 0.000 2.450 258 V HA -0.039 4.081 4.120 -0.001 0.000 0.281 258 V C 0.995 177.033 176.094 -0.092 0.000 1.019 258 V CA 0.442 62.675 62.300 -0.112 0.000 1.062 258 V CB 0.412 32.180 31.823 -0.093 0.000 0.979 258 V HN 0.991 nan 8.190 nan 0.000 0.477 259 A N 4.737 127.500 122.820 -0.096 0.000 1.871 259 A HA 0.266 4.586 4.320 -0.001 0.000 0.211 259 A C 1.135 178.679 177.584 -0.067 0.000 1.207 259 A CA 1.050 53.044 52.037 -0.071 0.000 0.620 259 A CB 0.047 19.008 19.000 -0.064 0.000 0.860 259 A HN 0.935 nan 8.150 nan 0.000 0.450 260 S N -1.599 114.051 115.700 -0.084 0.000 2.671 260 S HA 0.634 5.103 4.470 -0.001 0.000 0.277 260 S C -1.027 173.509 174.600 -0.107 0.000 1.165 260 S CA -0.336 57.817 58.200 -0.079 0.000 0.822 260 S CB 1.398 64.560 63.200 -0.063 0.000 1.150 260 S HN 0.878 nan 8.310 nan 0.000 0.479 261 Q N -0.451 119.294 119.800 -0.092 0.000 2.472 261 Q HA 0.713 5.053 4.340 -0.001 0.000 0.281 261 Q C -1.691 174.263 176.000 -0.077 0.000 0.997 261 Q CA -0.941 54.797 55.803 -0.108 0.000 0.828 261 Q CB 1.636 30.310 28.738 -0.106 0.000 1.443 261 Q HN 1.119 nan 8.270 nan 0.000 0.390 262 S N 0.594 116.248 115.700 -0.077 0.000 2.588 262 S HA 0.819 5.289 4.470 -0.001 0.000 0.275 262 S C -1.301 173.272 174.600 -0.045 0.000 1.130 262 S CA -0.984 57.186 58.200 -0.050 0.000 0.855 262 S CB 2.406 65.585 63.200 -0.036 0.000 1.116 262 S HN 0.748 nan 8.310 nan 0.000 0.472 263 R N 1.282 121.763 120.500 -0.031 0.000 2.494 263 R HA 0.650 4.989 4.340 -0.001 0.000 0.305 263 R C 0.209 176.499 176.300 -0.015 0.000 0.959 263 R CA -0.138 55.946 56.100 -0.027 0.000 0.864 263 R CB 1.605 31.888 30.300 -0.029 0.000 1.159 263 R HN 1.003 nan 8.270 nan 0.000 0.446 264 S N 2.494 118.189 115.700 -0.008 0.000 2.634 264 S HA 0.329 4.798 4.470 -0.001 0.000 0.261 264 S C -0.115 174.481 174.600 -0.007 0.000 1.271 264 S CA -0.521 57.683 58.200 0.007 0.000 0.985 264 S CB 0.659 63.875 63.200 0.027 0.000 0.968 264 S HN 0.599 nan 8.310 nan 0.000 0.568 265 K N 0.262 120.664 120.400 0.003 0.000 2.132 265 K HA 0.115 4.434 4.320 -0.001 0.000 0.240 265 K C 0.350 176.934 176.600 -0.027 0.000 1.036 265 K CA -0.405 55.877 56.287 -0.009 0.000 0.888 265 K CB 0.154 32.658 32.500 0.008 0.000 1.071 265 K HN 0.686 nan 8.250 nan 0.000 0.502 266 Q N 1.781 121.549 119.800 -0.053 0.000 2.262 266 Q HA -0.064 4.276 4.340 -0.001 0.000 0.272 266 Q C 0.580 176.548 176.000 -0.053 0.000 1.076 266 Q CA 0.112 55.849 55.803 -0.109 0.000 0.905 266 Q CB 0.656 29.310 28.738 -0.141 0.000 1.182 266 Q HN 0.574 nan 8.270 nan 0.000 0.390 267 M N 5.306 124.870 119.600 -0.059 0.000 2.191 267 M HA 0.092 4.571 4.480 -0.001 0.000 0.262 267 M C -0.420 175.904 176.300 0.039 0.000 1.083 267 M CA 1.100 56.447 55.300 0.078 0.000 1.154 267 M CB 0.412 33.095 32.600 0.139 0.000 1.344 267 M HN 0.611 nan 8.290 nan 0.000 0.431 268 F N -1.980 117.764 119.950 -0.342 0.000 2.603 268 F HA 0.612 5.139 4.527 -0.001 0.000 0.317 268 F C -0.557 175.083 175.800 -0.268 0.000 1.066 268 F CA -1.373 56.303 58.000 -0.539 0.000 0.941 268 F CB 0.995 39.369 39.000 -1.043 0.000 1.291 268 F HN -0.267 nan 8.300 nan 0.000 0.472 269 S N 1.566 117.191 115.700 -0.126 0.000 2.448 269 S HA 0.288 4.758 4.470 -0.001 0.000 0.279 269 S C 0.778 175.330 174.600 -0.080 0.000 1.195 269 S CA -0.587 57.524 58.200 -0.148 0.000 1.051 269 S CB 0.745 63.934 63.200 -0.017 0.000 0.948 269 S HN 0.630 nan 8.310 nan 0.000 0.493 270 V N 6.553 126.306 119.914 -0.268 0.000 2.332 270 V HA -0.130 3.989 4.120 -0.001 0.000 0.248 270 V C 2.368 178.423 176.094 -0.064 0.000 1.055 270 V CA 1.583 63.812 62.300 -0.118 0.000 1.038 270 V CB -0.432 31.264 31.823 -0.210 0.000 0.651 270 V HN 0.723 nan 8.190 nan 0.000 0.450 271 K N -0.320 120.035 120.400 -0.076 0.000 2.116 271 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 271 K C 1.693 178.288 176.600 -0.009 0.000 1.052 271 K CA 1.175 57.430 56.287 -0.054 0.000 0.952 271 K CB -0.373 32.096 32.500 -0.053 0.000 0.729 271 K HN 0.453 nan 8.250 nan 0.000 0.446 272 D N 0.145 120.555 120.400 0.017 0.000 2.301 272 D HA -0.038 4.601 4.640 -0.001 0.000 0.206 272 D C -0.082 176.319 176.300 0.168 0.000 0.979 272 D CA 0.740 54.773 54.000 0.056 0.000 0.874 272 D CB 0.343 41.159 40.800 0.027 0.000 0.968 272 D HN 0.042 nan 8.370 nan 0.000 0.510 273 D N 0.052 120.560 120.400 0.180 0.000 3.118 273 D HA 0.132 4.771 4.640 -0.001 0.000 0.286 273 D C -2.720 173.629 176.300 0.081 0.000 1.255 273 D CA -1.574 52.589 54.000 0.271 0.000 0.748 273 D CB 1.133 42.144 40.800 0.351 0.000 1.332 273 D HN -0.092 nan 8.370 nan 0.000 0.575 274 P HA 0.167 nan 4.420 nan 0.000 0.268 274 P C 0.436 177.404 177.300 -0.554 0.000 1.204 274 P CA -0.271 62.589 63.100 -0.399 0.000 0.768 274 P CB 0.787 32.001 31.700 -0.809 0.000 0.842 275 I N -0.682 119.424 120.570 -0.773 0.000 2.677 275 I HA 0.434 4.604 4.170 -0.001 0.000 0.305 275 I C 0.043 175.997 176.117 -0.271 0.000 0.988 275 I CA -1.038 59.961 61.300 -0.502 0.000 1.260 275 I CB 0.241 37.772 38.000 -0.782 0.000 1.410 275 I HN 0.004 nan 8.210 nan 0.000 0.523 276 F N 3.444 123.399 119.950 0.008 0.000 2.471 276 F HA 0.231 4.757 4.527 -0.001 0.000 0.353 276 F C 1.518 177.375 175.800 0.096 0.000 1.113 276 F CA -0.361 57.694 58.000 0.092 0.000 1.262 276 F CB 0.825 39.900 39.000 0.125 0.000 1.146 276 F HN 0.527 nan 8.300 nan 0.000 0.578 277 I N 0.522 121.231 120.570 0.230 0.000 2.676 277 I HA 0.092 4.261 4.170 -0.001 0.000 0.259 277 I C 1.106 177.428 176.117 0.341 0.000 1.194 277 I CA 0.291 61.713 61.300 0.204 0.000 1.473 277 I CB -0.666 37.384 38.000 0.084 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.265 127.294 122.820 0.348 0.000 2.484 278 A HA 0.394 4.713 4.320 -0.001 0.000 0.268 278 A C -2.242 175.448 177.584 0.176 0.000 1.114 278 A CA -1.051 51.157 52.037 0.284 0.000 0.780 278 A CB -0.727 18.443 19.000 0.283 0.000 1.061 278 A HN 0.270 nan 8.150 nan 0.000 0.505 279 P HA 0.383 nan 4.420 nan 0.000 0.282 279 P C -0.594 176.624 177.300 -0.137 0.000 1.249 279 P CA -0.288 62.635 63.100 -0.295 0.000 0.806 279 P CB 1.535 33.084 31.700 -0.251 0.000 0.984 280 A N 3.964 126.684 122.820 -0.166 0.000 2.391 280 A HA 0.365 4.685 4.320 -0.001 0.000 0.316 280 A C -0.359 177.253 177.584 0.047 0.000 1.381 280 A CA -0.406 51.627 52.037 -0.006 0.000 0.998 280 A CB -0.756 18.265 19.000 0.035 0.000 1.147 280 A HN 0.522 nan 8.150 nan 0.000 0.545 281 L N 2.773 124.029 121.223 0.056 0.000 2.272 281 L HA 0.495 4.834 4.340 -0.001 0.000 0.289 281 L C -0.339 176.597 176.870 0.110 0.000 1.032 281 L CA -0.051 54.840 54.840 0.085 0.000 0.810 281 L CB 1.002 43.115 42.059 0.089 0.000 1.205 281 L HN 0.674 nan 8.230 nan 0.000 0.422 282 D N 2.258 122.725 120.400 0.111 0.000 2.549 282 D HA 0.176 4.815 4.640 -0.001 0.000 0.270 282 D C 0.613 176.947 176.300 0.056 0.000 1.181 282 D CA -0.363 53.676 54.000 0.066 0.000 1.070 282 D CB 1.761 42.592 40.800 0.050 0.000 1.154 282 D HN 0.571 nan 8.370 nan 0.000 0.602 283 K N -0.574 119.831 120.400 0.007 0.000 2.211 283 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 283 K C 0.170 176.749 176.600 -0.034 0.000 1.050 283 K CA 1.647 57.950 56.287 0.027 0.000 0.945 283 K CB 0.181 32.684 32.500 0.006 0.000 0.732 283 K HN 0.357 nan 8.250 nan 0.000 0.451 284 D N -1.232 118.979 120.400 -0.315 0.000 2.651 284 D HA 0.152 4.791 4.640 -0.001 0.000 0.280 284 D C -0.635 174.775 176.300 -1.484 0.000 1.496 284 D CA -0.450 52.998 54.000 -0.921 0.000 0.792 284 D CB 0.212 40.751 40.800 -0.436 0.000 1.144 284 D HN 0.018 nan 8.370 nan 0.000 0.470 285 K N -0.103 119.724 120.400 -0.955 0.000 2.551 285 K HA 0.773 5.092 4.320 -0.001 0.000 0.269 285 K C -1.924 174.590 176.600 -0.143 0.000 0.949 285 K CA -0.839 55.120 56.287 -0.547 0.000 0.849 285 K CB 2.379 34.673 32.500 -0.344 0.000 1.411 285 K HN 0.041 nan 8.250 nan 0.000 0.432 286 A N 2.797 125.583 122.820 -0.057 0.000 2.414 286 A HA 0.604 4.923 4.320 -0.001 0.000 0.306 286 A C -1.555 175.796 177.584 -0.389 0.000 1.054 286 A CA -0.705 51.255 52.037 -0.128 0.000 0.724 286 A CB 0.890 19.902 19.000 0.019 0.000 1.267 286 A HN 0.745 nan 8.150 nan 0.000 0.418 287 H N 0.526 119.459 119.070 -0.229 0.000 2.569 287 H HA 0.671 5.227 4.556 -0.001 0.000 0.357 287 H C -1.611 173.452 175.328 -0.441 0.000 1.153 287 H CA -0.212 55.762 56.048 -0.123 0.000 1.193 287 H CB 1.744 31.514 29.762 0.014 0.000 1.602 287 H HN 0.538 nan 8.280 nan 0.000 0.523 288 F N 0.532 120.605 119.950 0.205 0.000 2.565 288 F HA 0.294 4.821 4.527 -0.001 0.000 0.313 288 F C 0.194 176.055 175.800 0.101 0.000 1.091 288 F CA -1.094 56.985 58.000 0.130 0.000 0.915 288 F CB 1.868 40.914 39.000 0.076 0.000 1.208 288 F HN 0.267 nan 8.300 nan 0.000 0.453 289 V N -0.218 119.844 119.914 0.246 0.000 2.834 289 V HA 0.886 5.005 4.120 -0.001 0.000 0.313 289 V C -0.118 176.185 176.094 0.349 0.000 1.060 289 V CA -0.635 61.768 62.300 0.171 0.000 0.989 289 V CB 1.367 33.184 31.823 -0.010 0.000 1.041 289 V HN 0.855 nan 8.190 nan 0.000 0.459 290 S N 1.981 117.867 115.700 0.310 0.000 2.718 290 S HA 0.490 4.960 4.470 -0.001 0.000 0.300 290 S C 0.565 175.400 174.600 0.392 0.000 1.117 290 S CA -0.598 57.785 58.200 0.305 0.000 1.002 290 S CB 1.072 64.447 63.200 0.292 0.000 1.092 290 S HN 0.710 nan 8.310 nan 0.000 0.542 291 Y N -0.323 119.885 120.300 -0.152 0.000 2.315 291 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 291 Y C 1.093 176.737 175.900 -0.427 0.000 1.154 291 Y CA 1.357 59.229 58.100 -0.379 0.000 1.229 291 Y CB -0.232 37.704 38.460 -0.874 0.000 0.980 291 Y HN 0.724 nan 8.280 nan 0.000 0.540 292 Y N -1.150 119.283 120.300 0.222 0.000 2.485 292 Y HA 0.319 4.869 4.550 -0.001 0.000 0.260 292 Y C 1.454 177.404 175.900 0.083 0.000 1.173 292 Y CA 0.124 58.299 58.100 0.125 0.000 1.252 292 Y CB 0.752 39.277 38.460 0.108 0.000 1.123 292 Y HN 0.098 nan 8.280 nan 0.000 0.524 293 G N 0.443 109.341 108.800 0.162 0.000 2.130 293 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 293 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 293 G C -0.332 174.576 174.900 0.014 0.000 0.999 293 G CA -0.457 44.678 45.100 0.058 0.000 0.686 293 G HN 0.266 nan 8.290 nan 0.000 0.515 294 N N -0.745 117.979 118.700 0.041 0.000 2.482 294 N HA 0.689 5.428 4.740 -0.001 0.000 0.279 294 N C -0.145 175.223 175.510 -0.238 0.000 1.182 294 N CA -0.250 52.734 53.050 -0.110 0.000 0.969 294 N CB 2.074 40.540 38.487 -0.035 0.000 1.201 294 N HN 0.130 nan 8.380 nan 0.000 0.523 295 V N 1.630 121.187 119.914 -0.595 0.000 2.588 295 V HA 0.446 4.566 4.120 -0.001 0.000 0.304 295 V C -1.179 174.613 176.094 -0.504 0.000 1.042 295 V CA -0.649 61.271 62.300 -0.633 0.000 0.877 295 V CB 0.967 31.905 31.823 -1.475 0.000 0.996 295 V HN 0.510 nan 8.190 nan 0.000 0.425 296 Y N 1.483 121.807 120.300 0.039 0.000 2.524 296 Y HA 0.718 5.267 4.550 -0.001 0.000 0.344 296 Y C 0.442 176.534 175.900 0.320 0.000 1.012 296 Y CA -0.637 57.580 58.100 0.194 0.000 1.068 296 Y CB 2.540 41.112 38.460 0.187 0.000 1.249 296 Y HN 0.690 nan 8.280 nan 0.000 0.468 297 S N 0.758 116.723 115.700 0.442 0.000 2.548 297 S HA 0.951 5.420 4.470 -0.001 0.000 0.286 297 S C -1.141 173.631 174.600 0.286 0.000 1.098 297 S CA -0.934 57.443 58.200 0.295 0.000 0.930 297 S CB 1.967 65.287 63.200 0.200 0.000 1.070 297 S HN 0.895 nan 8.310 nan 0.000 0.480 298 A N 1.486 124.459 122.820 0.255 0.000 2.335 298 A HA 0.681 5.001 4.320 -0.001 0.000 0.304 298 A C -1.135 176.563 177.584 0.189 0.000 1.118 298 A CA -0.568 51.632 52.037 0.272 0.000 0.757 298 A CB 1.042 20.282 19.000 0.400 0.000 1.188 298 A HN 0.828 nan 8.150 nan 0.000 0.460 299 D N 2.526 123.001 120.400 0.125 0.000 2.256 299 D HA 0.501 5.141 4.640 -0.001 0.000 0.240 299 D C -0.701 175.656 176.300 0.094 0.000 1.062 299 D CA -0.248 53.745 54.000 -0.011 0.000 0.832 299 D CB 0.809 41.594 40.800 -0.025 0.000 1.135 299 D HN 0.417 nan 8.370 nan 0.000 0.484 300 F N 1.529 121.495 119.950 0.027 0.000 2.841 300 F HA 0.227 4.753 4.527 -0.001 0.000 0.358 300 F C 1.459 177.270 175.800 0.018 0.000 1.261 300 F CA -0.670 57.345 58.000 0.025 0.000 1.233 300 F CB -0.204 38.814 39.000 0.030 0.000 1.008 300 F HN 0.166 nan 8.300 nan 0.000 0.507 301 S N -0.398 115.250 115.700 -0.086 0.000 2.406 301 S HA 0.219 4.688 4.470 -0.001 0.000 0.228 301 S C 1.295 175.908 174.600 0.021 0.000 1.020 301 S CA 0.534 58.702 58.200 -0.054 0.000 0.965 301 S CB -0.713 62.437 63.200 -0.083 0.000 0.798 301 S HN 0.512 nan 8.310 nan 0.000 0.488 302 G N 0.772 109.594 108.800 0.036 0.000 2.525 302 G HA2 0.367 4.327 3.960 -0.001 0.000 0.287 302 G HA3 0.367 4.327 3.960 -0.001 0.000 0.287 302 G C -0.054 174.883 174.900 0.062 0.000 1.350 302 G CA -0.043 45.082 45.100 0.042 0.000 1.039 302 G HN 0.239 nan 8.290 nan 0.000 0.513 303 D N -0.347 120.079 120.400 0.043 0.000 2.194 303 D HA 0.007 4.646 4.640 -0.001 0.000 0.204 303 D C 0.297 176.618 176.300 0.036 0.000 0.964 303 D CA 0.977 54.998 54.000 0.035 0.000 0.846 303 D CB 0.421 41.233 40.800 0.020 0.000 0.962 303 D HN 0.296 nan 8.370 nan 0.000 0.490 304 E N 0.942 121.166 120.200 0.041 0.000 2.238 304 E HA 0.345 4.694 4.350 -0.001 0.000 0.267 304 E C -0.436 176.204 176.600 0.067 0.000 0.887 304 E CA -0.770 55.654 56.400 0.040 0.000 0.769 304 E CB 3.236 32.951 29.700 0.025 0.000 1.187 304 E HN -0.205 nan 8.360 nan 0.000 0.416 305 V N 2.886 122.847 119.914 0.078 0.000 2.572 305 V HA 0.051 4.170 4.120 -0.001 0.000 0.291 305 V C 0.496 176.647 176.094 0.095 0.000 1.039 305 V CA 0.285 62.655 62.300 0.118 0.000 1.055 305 V CB 0.245 32.142 31.823 0.125 0.000 0.969 305 V HN 0.395 nan 8.190 nan 0.000 0.482 306 K N 3.758 124.219 120.400 0.103 0.000 2.244 306 K HA 0.653 4.973 4.320 -0.001 0.000 0.260 306 K C -0.810 175.857 176.600 0.112 0.000 0.951 306 K CA -0.563 55.776 56.287 0.087 0.000 0.826 306 K CB 2.144 34.683 32.500 0.064 0.000 1.108 306 K HN 0.613 nan 8.250 nan 0.000 0.433 307 V N -0.825 119.159 119.914 0.117 0.000 2.581 307 V HA 0.634 4.753 4.120 -0.001 0.000 0.303 307 V C -0.683 175.513 176.094 0.170 0.000 1.041 307 V CA -0.651 61.744 62.300 0.158 0.000 0.907 307 V CB 1.846 33.758 31.823 0.147 0.000 0.994 307 V HN 0.725 nan 8.190 nan 0.000 0.442 308 D N 0.693 121.228 120.400 0.225 0.000 2.596 308 D HA 0.827 5.466 4.640 -0.001 0.000 0.262 308 D C -0.213 176.253 176.300 0.277 0.000 1.210 308 D CA 0.956 55.087 54.000 0.219 0.000 0.873 308 D CB 2.186 43.090 40.800 0.175 0.000 1.408 308 D HN 1.523 nan 8.370 nan 0.000 0.441 309 G N 0.712 109.621 108.800 0.182 0.000 2.406 309 G HA2 0.227 4.186 3.960 -0.001 0.000 0.680 309 G HA3 0.227 4.186 3.960 -0.001 0.000 0.680 309 G C -3.029 171.831 174.900 -0.067 0.000 1.338 309 G CA -0.803 44.271 45.100 -0.043 0.000 0.941 309 G HN 0.445 nan 8.290 nan 0.000 0.633 310 P HA 0.633 nan 4.420 nan 0.000 0.287 310 P C -0.506 176.738 177.300 -0.094 0.000 1.279 310 P CA -0.664 62.086 63.100 -0.582 0.000 0.867 310 P CB 0.979 32.363 31.700 -0.527 0.000 1.127 311 W N -0.083 121.098 121.300 -0.197 0.000 2.706 311 W HA 0.605 5.264 4.660 -0.001 0.000 0.346 311 W C -0.979 175.510 176.519 -0.050 0.000 1.071 311 W CA -1.148 56.148 57.345 -0.082 0.000 1.206 311 W CB 0.833 30.268 29.460 -0.042 0.000 1.413 311 W HN 0.260 nan 8.180 nan 0.000 0.542 312 S N 1.378 117.214 115.700 0.227 0.000 2.525 312 S HA 0.338 4.807 4.470 -0.001 0.000 0.278 312 S C 0.834 175.543 174.600 0.182 0.000 1.234 312 S CA -0.644 57.618 58.200 0.103 0.000 1.058 312 S CB 0.912 64.191 63.200 0.132 0.000 0.983 312 S HN 0.528 nan 8.310 nan 0.000 0.495 313 L N 4.029 125.279 121.223 0.045 0.000 2.395 313 L HA 0.195 4.534 4.340 -0.001 0.000 0.218 313 L C 0.073 177.131 176.870 0.312 0.000 1.130 313 L CA 0.479 55.417 54.840 0.164 0.000 0.826 313 L CB -0.263 41.842 42.059 0.076 0.000 0.941 313 L HN 0.473 nan 8.230 nan 0.000 0.451 314 L N 0.734 122.109 121.223 0.252 0.000 2.307 314 L HA 0.277 4.616 4.340 -0.001 0.000 0.282 314 L C -0.039 176.923 176.870 0.154 0.000 1.051 314 L CA -0.783 54.212 54.840 0.258 0.000 0.804 314 L CB 0.954 43.154 42.059 0.236 0.000 1.197 314 L HN 0.152 nan 8.230 nan 0.000 0.431 315 N N 0.274 119.028 118.700 0.090 0.000 2.418 315 N HA 0.079 4.818 4.740 -0.001 0.000 0.283 315 N C 0.258 175.806 175.510 0.064 0.000 1.267 315 N CA -0.510 52.566 53.050 0.044 0.000 0.975 315 N CB 0.499 38.971 38.487 -0.026 0.000 1.167 315 N HN 0.412 nan 8.380 nan 0.000 0.581 316 D N -0.748 119.679 120.400 0.044 0.000 2.144 316 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 316 D C 1.194 177.537 176.300 0.072 0.000 0.984 316 D CA 1.320 55.353 54.000 0.056 0.000 0.834 316 D CB -0.085 40.738 40.800 0.038 0.000 0.955 316 D HN 0.631 nan 8.370 nan 0.000 0.465 317 E N 0.462 120.695 120.200 0.056 0.000 2.150 317 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 317 E C 1.556 178.244 176.600 0.147 0.000 0.985 317 E CA 0.767 57.213 56.400 0.077 0.000 0.814 317 E CB -0.052 29.669 29.700 0.034 0.000 0.752 317 E HN 0.278 nan 8.360 nan 0.000 0.466 318 D N 0.526 121.012 120.400 0.143 0.000 2.117 318 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 318 D C 1.615 178.133 176.300 0.363 0.000 0.982 318 D CA 0.990 55.162 54.000 0.287 0.000 0.828 318 D CB -0.098 40.870 40.800 0.280 0.000 0.967 318 D HN 0.138 nan 8.370 nan 0.000 0.464 319 K N 0.770 121.309 120.400 0.231 0.000 2.057 319 K HA -0.026 4.293 4.320 -0.001 0.000 0.207 319 K C 2.122 178.823 176.600 0.167 0.000 1.049 319 K CA 1.151 57.551 56.287 0.188 0.000 0.931 319 K CB -0.079 32.499 32.500 0.130 0.000 0.714 319 K HN 0.009 nan 8.250 nan 0.000 0.440 320 A N 1.403 124.315 122.820 0.152 0.000 2.015 320 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 320 A C 1.630 179.297 177.584 0.139 0.000 1.163 320 A CA 1.340 53.451 52.037 0.122 0.000 0.646 320 A CB -0.136 18.925 19.000 0.101 0.000 0.806 320 A HN 0.169 nan 8.150 nan 0.000 0.448 321 K N -0.657 119.873 120.400 0.217 0.000 2.404 321 K HA 0.058 4.377 4.320 -0.001 0.000 0.194 321 K C -0.290 176.368 176.600 0.096 0.000 1.023 321 K CA 0.086 56.495 56.287 0.203 0.000 1.094 321 K CB 0.184 32.923 32.500 0.399 0.000 0.841 321 K HN 0.403 nan 8.250 nan 0.000 0.523 322 N N 0.232 119.020 118.700 0.146 0.000 2.754 322 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 322 N C -1.347 174.169 175.510 0.011 0.000 1.093 322 N CA 0.744 53.839 53.050 0.075 0.000 0.699 322 N CB -1.423 37.073 38.487 0.015 0.000 1.016 322 N HN 0.229 nan 8.380 nan 0.000 0.552 323 W N 0.653 121.968 121.300 0.026 0.000 2.308 323 W HA 0.341 5.000 4.660 -0.001 0.000 0.324 323 W C 1.172 177.568 176.519 -0.205 0.000 1.387 323 W CA -0.128 57.166 57.345 -0.084 0.000 1.250 323 W CB 0.565 30.046 29.460 0.035 0.000 1.257 323 W HN 0.058 nan 8.180 nan 0.000 0.554 324 V N 2.203 121.986 119.914 -0.219 0.000 3.130 324 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 324 V C -2.789 173.027 176.094 -0.463 0.000 1.158 324 V CA -3.518 58.616 62.300 -0.276 0.000 1.029 324 V CB 1.853 33.552 31.823 -0.208 0.000 1.057 324 V HN 0.218 nan 8.190 nan 0.000 0.436 325 P HA 0.614 nan 4.420 nan 0.000 0.274 325 P C -0.220 176.977 177.300 -0.172 0.000 1.246 325 P CA 0.252 63.161 63.100 -0.317 0.000 0.795 325 P CB 0.976 32.444 31.700 -0.386 0.000 1.006 326 G N -0.745 108.000 108.800 -0.092 0.000 2.768 326 G HA2 0.620 4.580 3.960 -0.001 0.000 0.297 326 G HA3 0.620 4.580 3.960 -0.001 0.000 0.297 326 G C -0.870 174.041 174.900 0.019 0.000 1.430 326 G CA -0.100 45.083 45.100 0.140 0.000 1.030 326 G HN 0.795 nan 8.290 nan 0.000 0.553 327 G N -0.036 108.738 108.800 -0.043 0.000 2.320 327 G HA2 0.353 4.312 3.960 -0.001 0.000 0.274 327 G HA3 0.353 4.312 3.960 -0.001 0.000 0.274 327 G C -0.535 174.265 174.900 -0.168 0.000 1.324 327 G CA 0.091 45.158 45.100 -0.054 0.000 0.957 327 G HN 0.701 nan 8.290 nan 0.000 0.481 328 Y N -0.046 120.371 120.300 0.195 0.000 3.052 328 Y HA 0.391 4.941 4.550 -0.001 0.000 0.176 328 Y C 1.626 177.721 175.900 0.324 0.000 0.916 328 Y CA 0.198 58.438 58.100 0.234 0.000 1.720 328 Y CB 0.281 38.677 38.460 -0.107 0.000 1.299 328 Y HN 0.306 nan 8.280 nan 0.000 0.428 329 N N 2.974 121.905 118.700 0.386 0.000 3.050 329 N HA 0.123 4.862 4.740 -0.001 0.000 0.289 329 N C 0.538 176.212 175.510 0.273 0.000 1.209 329 N CA 0.205 53.446 53.050 0.317 0.000 1.154 329 N CB 0.182 38.809 38.487 0.232 0.000 1.444 329 N HN 0.486 nan 8.380 nan 0.000 0.529 330 L N -0.997 120.352 121.223 0.210 0.000 2.592 330 L HA 0.284 4.623 4.340 -0.001 0.000 0.227 330 L C 0.312 177.068 176.870 -0.190 0.000 1.127 330 L CA -0.048 54.869 54.840 0.129 0.000 0.884 330 L CB 0.173 42.252 42.059 0.033 0.000 1.065 330 L HN -0.086 nan 8.230 nan 0.000 0.457 331 V N -2.599 117.254 119.914 -0.101 0.000 3.074 331 V HA 1.051 5.170 4.120 -0.001 0.000 0.314 331 V C -0.084 175.981 176.094 -0.048 0.000 1.117 331 V CA 0.044 62.271 62.300 -0.122 0.000 1.014 331 V CB 1.244 33.020 31.823 -0.079 0.000 1.057 331 V HN 0.118 nan 8.190 nan 0.000 0.438 332 G N 0.659 109.458 108.800 -0.002 0.000 2.698 332 G HA2 0.649 4.608 3.960 -0.001 0.000 0.293 332 G HA3 0.649 4.608 3.960 -0.001 0.000 0.293 332 G C -2.359 172.636 174.900 0.159 0.000 1.437 332 G CA -0.754 44.384 45.100 0.062 0.000 0.852 332 G HN 1.123 nan 8.290 nan 0.000 0.499 333 L N 1.041 122.354 121.223 0.150 0.000 2.356 333 L HA 0.527 4.867 4.340 -0.001 0.000 0.277 333 L C -0.321 176.675 176.870 0.209 0.000 0.996 333 L CA -0.846 54.100 54.840 0.177 0.000 0.822 333 L CB 1.769 43.897 42.059 0.116 0.000 1.256 333 L HN 0.718 nan 8.230 nan 0.000 0.413 334 H N 5.031 124.216 119.070 0.192 0.000 2.761 334 H HA 0.276 4.832 4.556 -0.001 0.000 0.284 334 H C 0.453 175.827 175.328 0.077 0.000 1.105 334 H CA -0.072 56.052 56.048 0.127 0.000 1.352 334 H CB 0.990 30.878 29.762 0.210 0.000 1.423 334 H HN 0.733 nan 8.280 nan 0.000 0.464 335 R N 3.075 123.429 120.500 -0.243 0.000 2.073 335 R HA -0.070 4.270 4.340 -0.001 0.000 0.229 335 R C 2.301 178.490 176.300 -0.184 0.000 1.120 335 R CA 1.188 57.201 56.100 -0.145 0.000 0.967 335 R CB -0.021 30.217 30.300 -0.103 0.000 0.862 335 R HN 0.626 nan 8.270 nan 0.000 0.436 336 A N 1.003 123.612 122.820 -0.352 0.000 1.948 336 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 336 A C 2.156 179.694 177.584 -0.076 0.000 1.177 336 A CA 2.216 54.129 52.037 -0.207 0.000 0.636 336 A CB -0.407 18.463 19.000 -0.218 0.000 0.815 336 A HN 0.452 nan 8.150 nan 0.000 0.449 337 S N -2.938 112.759 115.700 -0.006 0.000 2.502 337 S HA 0.396 4.865 4.470 -0.001 0.000 0.215 337 S C 1.461 176.096 174.600 0.058 0.000 1.009 337 S CA 1.166 59.435 58.200 0.114 0.000 0.908 337 S CB -0.028 63.354 63.200 0.304 0.000 0.801 337 S HN 1.977 nan 8.310 nan 0.000 0.505 338 G N 1.727 110.549 108.800 0.038 0.000 2.155 338 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 338 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 338 G C 0.062 174.955 174.900 -0.011 0.000 0.983 338 G CA 0.084 45.188 45.100 0.005 0.000 0.676 338 G HN 0.594 nan 8.290 nan 0.000 0.528 339 R N -0.319 120.206 120.500 0.042 0.000 2.401 339 R HA 0.468 4.807 4.340 -0.001 0.000 0.299 339 R C 0.539 176.780 176.300 -0.099 0.000 1.064 339 R CA 0.008 56.059 56.100 -0.082 0.000 1.000 339 R CB 0.612 30.854 30.300 -0.096 0.000 0.973 339 R HN 0.416 nan 8.270 nan 0.000 0.438 340 M N 3.613 123.080 119.600 -0.223 0.000 2.268 340 M HA 0.294 4.773 4.480 -0.001 0.000 0.344 340 M C -1.502 174.596 176.300 -0.337 0.000 1.106 340 M CA -0.583 54.627 55.300 -0.150 0.000 1.010 340 M CB 0.911 33.453 32.600 -0.097 0.000 1.649 340 M HN 0.421 nan 8.290 nan 0.000 0.443 341 Y N 3.638 123.887 120.300 -0.086 0.000 2.341 341 Y HA 0.642 5.192 4.550 -0.001 0.000 0.337 341 Y C -0.523 175.230 175.900 -0.244 0.000 1.014 341 Y CA -0.735 57.275 58.100 -0.150 0.000 1.111 341 Y CB 1.517 39.865 38.460 -0.186 0.000 1.194 341 Y HN 0.362 nan 8.280 nan 0.000 0.462 342 V N 3.891 123.713 119.914 -0.154 0.000 2.760 342 V HA 0.371 4.490 4.120 -0.001 0.000 0.309 342 V C -0.733 175.192 176.094 -0.281 0.000 1.077 342 V CA -1.540 60.600 62.300 -0.266 0.000 0.910 342 V CB 1.672 33.372 31.823 -0.205 0.000 1.008 342 V HN 0.552 nan 8.190 nan 0.000 0.424 343 F N 4.777 124.658 119.950 -0.115 0.000 2.456 343 F HA 0.606 5.132 4.527 -0.001 0.000 0.358 343 F C 0.492 176.174 175.800 -0.197 0.000 1.095 343 F CA -0.061 57.876 58.000 -0.105 0.000 1.216 343 F CB 0.903 39.874 39.000 -0.049 0.000 1.125 343 F HN 0.224 nan 8.300 nan 0.000 0.549 344 M N 4.116 123.730 119.600 0.024 0.000 2.550 344 M HA 0.377 4.856 4.480 -0.001 0.000 0.292 344 M C -0.677 175.732 176.300 0.181 0.000 1.221 344 M CA -0.649 54.568 55.300 -0.139 0.000 0.873 344 M CB 2.537 34.706 32.600 -0.717 0.000 1.727 344 M HN 0.662 nan 8.290 nan 0.000 0.459 345 H N -0.399 118.690 119.070 0.031 0.000 3.012 345 H HA 0.670 5.225 4.556 -0.001 0.000 0.367 345 H C -3.293 171.621 175.328 -0.689 0.000 1.211 345 H CA -1.755 54.144 56.048 -0.249 0.000 1.139 345 H CB 1.901 31.612 29.762 -0.085 0.000 1.838 345 H HN 0.281 nan 8.280 nan 0.000 0.550 346 P HA 0.063 nan 4.420 nan 0.000 0.282 346 P C -0.440 176.634 177.300 -0.377 0.000 1.287 346 P CA -0.108 62.318 63.100 -1.123 0.000 0.792 346 P CB 0.778 31.779 31.700 -1.165 0.000 1.163 347 D N -2.566 117.674 120.400 -0.267 0.000 2.772 347 D HA -0.130 4.510 4.640 -0.001 0.000 0.233 347 D C 0.750 177.022 176.300 -0.046 0.000 1.143 347 D CA 1.312 55.254 54.000 -0.096 0.000 0.700 347 D CB -1.932 38.836 40.800 -0.053 0.000 1.076 347 D HN 0.635 nan 8.370 nan 0.000 0.430 348 G N 0.339 109.094 108.800 -0.075 0.000 2.491 348 G HA2 0.388 4.347 3.960 -0.001 0.000 0.242 348 G HA3 0.388 4.347 3.960 -0.001 0.000 0.242 348 G C 0.482 175.372 174.900 -0.017 0.000 1.266 348 G CA 0.245 45.312 45.100 -0.054 0.000 0.844 348 G HN 0.428 nan 8.290 nan 0.000 0.571 349 K N -0.157 120.222 120.400 -0.034 0.000 2.670 349 K HA 0.451 4.770 4.320 -0.001 0.000 0.289 349 K C -1.048 175.553 176.600 0.002 0.000 1.045 349 K CA -1.057 55.239 56.287 0.014 0.000 0.834 349 K CB 0.793 33.294 32.500 0.003 0.000 1.531 349 K HN 0.325 nan 8.250 nan 0.000 0.376 350 E N 0.292 120.525 120.200 0.054 0.000 2.493 350 E HA 0.219 4.569 4.350 -0.001 0.000 0.255 350 E C 0.754 177.362 176.600 0.013 0.000 0.999 350 E CA 2.225 58.666 56.400 0.069 0.000 0.934 350 E CB -0.233 29.518 29.700 0.085 0.000 0.940 350 E HN 0.848 nan 8.360 nan 0.000 0.473 351 G N 3.067 111.892 108.800 0.042 0.000 2.159 351 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.227 351 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.227 351 G C 0.746 175.435 174.900 -0.351 0.000 0.986 351 G CA 0.601 45.668 45.100 -0.054 0.000 0.651 351 G HN 0.877 nan 8.290 nan 0.000 0.523 352 T N -1.570 112.695 114.554 -0.481 0.000 3.122 352 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 352 T C 1.812 176.139 174.700 -0.621 0.000 1.067 352 T CA 0.915 62.363 62.100 -1.086 0.000 0.966 352 T CB -0.529 67.652 68.868 -1.145 0.000 1.002 352 T HN 0.743 nan 8.240 nan 0.000 0.542 353 H N 1.116 119.952 119.070 -0.389 0.000 2.545 353 H HA 0.214 4.770 4.556 -0.001 0.000 0.282 353 H C 0.958 176.238 175.328 -0.081 0.000 1.020 353 H CA 0.462 56.340 56.048 -0.284 0.000 1.243 353 H CB -0.119 29.061 29.762 -0.971 0.000 1.377 353 H HN 0.414 nan 8.280 nan 0.000 0.581 354 K N 0.252 120.442 120.400 -0.349 0.000 2.414 354 K HA 0.154 4.473 4.320 -0.001 0.000 0.204 354 K C -0.597 175.971 176.600 -0.053 0.000 1.026 354 K CA -0.533 55.575 56.287 -0.299 0.000 1.108 354 K CB 0.550 32.793 32.500 -0.429 0.000 0.855 354 K HN -0.066 nan 8.250 nan 0.000 0.517 355 F N 2.476 122.209 119.950 -0.361 0.000 2.506 355 F HA 0.140 4.666 4.527 -0.001 0.000 0.351 355 F C -1.759 173.862 175.800 -0.299 0.000 1.136 355 F CA -2.886 54.853 58.000 -0.435 0.000 1.298 355 F CB -0.140 38.334 39.000 -0.876 0.000 1.145 355 F HN -0.090 nan 8.300 nan 0.000 0.593 356 P HA 0.113 nan 4.420 nan 0.000 0.269 356 P C -1.083 176.179 177.300 -0.063 0.000 1.217 356 P CA -0.283 62.737 63.100 -0.133 0.000 0.783 356 P CB 0.406 32.008 31.700 -0.164 0.000 0.898 357 A N 2.278 125.034 122.820 -0.107 0.000 2.451 357 A HA 0.394 4.713 4.320 -0.001 0.000 0.266 357 A C 1.498 179.147 177.584 0.108 0.000 1.119 357 A CA 0.365 52.432 52.037 0.050 0.000 0.786 357 A CB -0.439 18.572 19.000 0.020 0.000 1.061 357 A HN 0.584 nan 8.150 nan 0.000 0.503 358 A N 2.695 125.638 122.820 0.206 0.000 1.929 358 A HA 0.139 4.459 4.320 -0.001 0.000 0.216 358 A C 0.817 178.609 177.584 0.347 0.000 1.176 358 A CA 1.268 53.453 52.037 0.247 0.000 0.628 358 A CB -0.040 19.107 19.000 0.246 0.000 0.816 358 A HN 0.831 nan 8.150 nan 0.000 0.444 359 E N -1.554 118.897 120.200 0.417 0.000 2.390 359 E HA 0.550 4.899 4.350 -0.001 0.000 0.277 359 E C -1.602 175.205 176.600 0.345 0.000 0.939 359 E CA -0.661 55.979 56.400 0.401 0.000 0.769 359 E CB 1.961 31.974 29.700 0.523 0.000 1.251 359 E HN 0.268 nan 8.360 nan 0.000 0.450 360 I N 1.633 122.397 120.570 0.323 0.000 2.336 360 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 360 I C -0.789 175.540 176.117 0.353 0.000 0.991 360 I CA -0.628 60.826 61.300 0.256 0.000 1.227 360 I CB 0.562 38.641 38.000 0.132 0.000 1.366 360 I HN 0.245 nan 8.210 nan 0.000 0.466 361 W N 5.422 126.685 121.300 -0.062 0.000 2.551 361 W HA 0.558 5.218 4.660 -0.001 0.000 0.330 361 W C -0.648 175.753 176.519 -0.197 0.000 1.063 361 W CA -1.024 56.242 57.345 -0.130 0.000 1.222 361 W CB 1.332 30.706 29.460 -0.144 0.000 1.349 361 W HN -0.006 nan 8.180 nan 0.000 0.536 362 V N 5.633 125.518 119.914 -0.049 0.000 2.378 362 V HA 0.412 4.531 4.120 -0.001 0.000 0.288 362 V C -0.009 175.951 176.094 -0.223 0.000 1.016 362 V CA -0.900 61.196 62.300 -0.341 0.000 0.840 362 V CB 0.922 32.523 31.823 -0.370 0.000 0.994 362 V HN 0.344 nan 8.190 nan 0.000 0.431 363 M N 3.175 122.652 119.600 -0.206 0.000 2.336 363 M HA 0.461 4.941 4.480 -0.001 0.000 0.342 363 M C -0.436 175.810 176.300 -0.091 0.000 1.128 363 M CA -0.613 54.656 55.300 -0.051 0.000 1.016 363 M CB 1.584 34.259 32.600 0.125 0.000 1.665 363 M HN 0.544 nan 8.290 nan 0.000 0.445 364 D N 2.263 122.617 120.400 -0.078 0.000 2.339 364 D HA 0.119 4.758 4.640 -0.001 0.000 0.241 364 D C 1.042 177.269 176.300 -0.123 0.000 1.183 364 D CA 0.149 54.087 54.000 -0.103 0.000 0.859 364 D CB 1.228 41.959 40.800 -0.114 0.000 1.067 364 D HN 0.764 nan 8.370 nan 0.000 0.484 365 T N 1.430 115.920 114.554 -0.106 0.000 2.951 365 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 365 T C 1.550 176.115 174.700 -0.226 0.000 1.073 365 T CA 0.861 62.882 62.100 -0.132 0.000 1.134 365 T CB 0.165 68.913 68.868 -0.200 0.000 0.884 365 T HN 0.313 nan 8.240 nan 0.000 0.479 366 K N 1.241 121.539 120.400 -0.171 0.000 2.044 366 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 366 K C 2.753 179.220 176.600 -0.222 0.000 1.049 366 K CA 1.687 57.879 56.287 -0.159 0.000 0.945 366 K CB -0.327 32.114 32.500 -0.098 0.000 0.724 366 K HN 0.574 nan 8.250 nan 0.000 0.440 367 T N -1.415 113.007 114.554 -0.222 0.000 3.081 367 T HA 0.100 4.449 4.350 -0.001 0.000 0.255 367 T C 0.453 174.952 174.700 -0.335 0.000 1.113 367 T CA -0.003 61.960 62.100 -0.227 0.000 1.082 367 T CB -0.138 68.635 68.868 -0.158 0.000 0.939 367 T HN 0.139 nan 8.240 nan 0.000 0.506 368 K N 0.535 120.626 120.400 -0.515 0.000 3.160 368 K HA -0.133 4.187 4.320 -0.001 0.000 0.280 368 K C -0.613 175.805 176.600 -0.303 0.000 1.154 368 K CA 0.544 56.320 56.287 -0.852 0.000 0.822 368 K CB -1.108 30.683 32.500 -1.182 0.000 1.239 368 K HN 0.471 nan 8.250 nan 0.000 0.489 369 Q N 0.663 120.363 119.800 -0.165 0.000 2.306 369 Q HA 0.312 4.652 4.340 -0.001 0.000 0.265 369 Q C -0.248 175.719 176.000 -0.055 0.000 1.022 369 Q CA -0.691 55.065 55.803 -0.078 0.000 0.853 369 Q CB 1.773 30.448 28.738 -0.105 0.000 1.327 369 Q HN 0.201 nan 8.270 nan 0.000 0.449 370 R N 1.231 121.685 120.500 -0.078 0.000 2.347 370 R HA 0.192 4.531 4.340 -0.001 0.000 0.304 370 R C 0.747 176.938 176.300 -0.181 0.000 1.072 370 R CA 0.068 56.080 56.100 -0.147 0.000 0.980 370 R CB 0.381 30.495 30.300 -0.311 0.000 0.986 370 R HN 0.547 nan 8.270 nan 0.000 0.448 371 V N 1.027 120.841 119.914 -0.167 0.000 3.661 371 V HA 0.518 4.637 4.120 -0.001 0.000 0.271 371 V C 0.223 176.226 176.094 -0.152 0.000 1.315 371 V CA 0.651 62.862 62.300 -0.147 0.000 1.072 371 V CB 0.172 31.923 31.823 -0.120 0.000 0.830 371 V HN 0.697 nan 8.190 nan 0.000 0.443 372 A N 1.162 123.872 122.820 -0.184 0.000 2.608 372 A HA 0.881 5.201 4.320 -0.001 0.000 0.292 372 A C -0.762 176.695 177.584 -0.211 0.000 1.066 372 A CA -0.761 51.178 52.037 -0.162 0.000 0.676 372 A CB 1.495 20.441 19.000 -0.089 0.000 1.277 372 A HN 0.697 nan 8.150 nan 0.000 0.413 373 R N 0.771 121.161 120.500 -0.184 0.000 2.548 373 R HA 0.784 5.124 4.340 -0.001 0.000 0.280 373 R C -1.281 175.008 176.300 -0.019 0.000 1.061 373 R CA -0.510 55.499 56.100 -0.152 0.000 0.915 373 R CB 1.140 31.171 30.300 -0.448 0.000 1.210 373 R HN 1.276 nan 8.270 nan 0.000 0.442 374 I N -1.716 118.904 120.570 0.083 0.000 3.074 374 I HA 0.647 4.817 4.170 -0.001 0.000 0.310 374 I C -2.775 173.441 176.117 0.165 0.000 1.153 374 I CA -3.408 57.955 61.300 0.104 0.000 0.993 374 I CB 2.609 40.665 38.000 0.094 0.000 1.237 374 I HN 0.345 nan 8.210 nan 0.000 0.443 375 P HA 0.117 nan 4.420 nan 0.000 0.265 375 P C 0.583 178.008 177.300 0.208 0.000 1.193 375 P CA 0.184 63.397 63.100 0.188 0.000 0.765 375 P CB 0.770 32.565 31.700 0.158 0.000 0.823 376 G N 2.959 111.884 108.800 0.209 0.000 2.777 376 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.211 376 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.211 376 G C 0.416 175.395 174.900 0.131 0.000 1.149 376 G CA -0.261 44.959 45.100 0.201 0.000 0.785 376 G HN 0.527 nan 8.290 nan 0.000 0.536 377 R N 0.048 120.615 120.500 0.112 0.000 3.525 377 R HA -0.157 4.183 4.340 -0.001 0.000 0.276 377 R C -0.111 176.187 176.300 -0.003 0.000 1.116 377 R CA 0.522 56.663 56.100 0.069 0.000 0.745 377 R CB -1.965 28.401 30.300 0.110 0.000 1.185 377 R HN 0.339 nan 8.270 nan 0.000 0.454 378 D N -2.808 117.574 120.400 -0.030 0.000 2.882 378 D HA -0.217 4.423 4.640 -0.001 0.000 0.229 378 D C 0.388 176.578 176.300 -0.183 0.000 1.167 378 D CA 1.731 55.673 54.000 -0.095 0.000 0.759 378 D CB -1.054 39.696 40.800 -0.085 0.000 1.088 378 D HN 0.695 nan 8.370 nan 0.000 0.425 379 A N -0.465 122.188 122.820 -0.279 0.000 2.366 379 A HA 0.531 4.850 4.320 -0.001 0.000 0.249 379 A C 1.386 178.496 177.584 -0.789 0.000 1.084 379 A CA -0.049 51.693 52.037 -0.491 0.000 0.794 379 A CB 0.524 19.209 19.000 -0.524 0.000 1.034 379 A HN 0.247 nan 8.150 nan 0.000 0.491 380 L N 0.012 120.893 121.223 -0.570 0.000 2.730 380 L HA 0.200 4.540 4.340 -0.001 0.000 0.236 380 L C 0.377 177.264 176.870 0.029 0.000 1.061 380 L CA 0.391 55.075 54.840 -0.260 0.000 0.898 380 L CB 0.451 42.518 42.059 0.012 0.000 1.270 380 L HN 0.614 nan 8.230 nan 0.000 0.500 381 S N 0.403 116.172 115.700 0.115 0.000 2.569 381 S HA 0.793 5.263 4.470 -0.001 0.000 0.280 381 S C -0.652 174.216 174.600 0.447 0.000 1.111 381 S CA -0.651 57.766 58.200 0.361 0.000 0.887 381 S CB 2.566 65.863 63.200 0.161 0.000 1.095 381 S HN 0.172 nan 8.310 nan 0.000 0.476 382 M N -0.047 119.770 119.600 0.362 0.000 2.716 382 M HA 0.871 5.350 4.480 -0.001 0.000 0.278 382 M C -0.937 175.441 176.300 0.131 0.000 1.281 382 M CA -0.571 54.865 55.300 0.227 0.000 0.814 382 M CB 2.078 34.725 32.600 0.078 0.000 1.719 382 M HN 0.510 nan 8.290 nan 0.000 0.457 383 T N 0.500 115.120 114.554 0.111 0.000 2.840 383 T HA 0.686 5.035 4.350 -0.001 0.000 0.317 383 T C -1.931 172.879 174.700 0.184 0.000 1.401 383 T CA -0.651 61.533 62.100 0.140 0.000 1.028 383 T CB 1.671 70.636 68.868 0.162 0.000 1.317 383 T HN 0.614 nan 8.240 nan 0.000 0.495 384 I N 2.879 123.544 120.570 0.158 0.000 2.530 384 I HA 0.434 4.603 4.170 -0.001 0.000 0.297 384 I C -0.355 175.749 176.117 -0.021 0.000 1.011 384 I CA -0.705 60.635 61.300 0.067 0.000 1.107 384 I CB 1.736 39.739 38.000 0.005 0.000 1.285 384 I HN 0.764 nan 8.210 nan 0.000 0.436 385 D N 4.245 124.457 120.400 -0.315 0.000 2.349 385 D HA 0.233 4.872 4.640 -0.001 0.000 0.232 385 D C 0.905 177.059 176.300 -0.243 0.000 1.071 385 D CA -0.325 53.331 54.000 -0.573 0.000 0.832 385 D CB 1.367 41.359 40.800 -1.346 0.000 1.086 385 D HN 0.273 nan 8.370 nan 0.000 0.504 386 Q N 2.294 122.012 119.800 -0.136 0.000 2.020 386 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 386 Q C 1.568 177.548 176.000 -0.034 0.000 0.982 386 Q CA 1.577 57.345 55.803 -0.058 0.000 0.838 386 Q CB -0.218 28.471 28.738 -0.082 0.000 0.899 386 Q HN 0.704 nan 8.270 nan 0.000 0.423 387 Q N 0.078 119.837 119.800 -0.068 0.000 2.167 387 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 387 Q C 1.766 177.751 176.000 -0.026 0.000 0.970 387 Q CA 0.930 56.711 55.803 -0.036 0.000 0.855 387 Q CB 0.036 28.754 28.738 -0.034 0.000 0.911 387 Q HN 0.102 nan 8.270 nan 0.000 0.438 388 R N 0.462 120.916 120.500 -0.077 0.000 2.317 388 R HA 0.097 4.437 4.340 -0.001 0.000 0.208 388 R C -0.366 175.908 176.300 -0.044 0.000 0.914 388 R CA 0.043 56.112 56.100 -0.052 0.000 1.060 388 R CB 0.263 30.523 30.300 -0.066 0.000 1.015 388 R HN 0.185 nan 8.270 nan 0.000 0.498 389 N N 0.555 119.236 118.700 -0.032 0.000 2.746 389 N HA -0.189 4.550 4.740 -0.001 0.000 0.250 389 N C -1.238 174.211 175.510 -0.101 0.000 1.055 389 N CA 0.846 53.882 53.050 -0.025 0.000 0.699 389 N CB -1.370 37.109 38.487 -0.014 0.000 0.919 389 N HN 0.205 nan 8.380 nan 0.000 0.548 390 L N -0.048 121.091 121.223 -0.139 0.000 2.381 390 L HA 0.632 4.971 4.340 -0.001 0.000 0.268 390 L C 0.271 177.106 176.870 -0.059 0.000 0.997 390 L CA -0.518 54.264 54.840 -0.095 0.000 0.818 390 L CB 2.248 44.227 42.059 -0.135 0.000 1.310 390 L HN 0.134 nan 8.230 nan 0.000 0.416 391 M N 3.781 123.384 119.600 0.006 0.000 2.311 391 M HA 0.589 5.069 4.480 -0.001 0.000 0.325 391 M C -1.767 174.645 176.300 0.186 0.000 1.061 391 M CA -0.497 54.816 55.300 0.022 0.000 0.957 391 M CB 1.663 34.137 32.600 -0.211 0.000 1.646 391 M HN 0.487 nan 8.290 nan 0.000 0.434 392 L N 3.859 125.187 121.223 0.175 0.000 2.317 392 L HA 0.679 5.018 4.340 -0.001 0.000 0.281 392 L C 0.157 177.133 176.870 0.177 0.000 1.024 392 L CA -0.710 54.199 54.840 0.115 0.000 0.810 392 L CB 1.837 43.845 42.059 -0.086 0.000 1.240 392 L HN 0.782 nan 8.230 nan 0.000 0.427 393 T N 0.606 115.303 114.554 0.239 0.000 2.930 393 T HA 0.790 5.140 4.350 -0.001 0.000 0.290 393 T C -0.962 173.816 174.700 0.129 0.000 1.052 393 T CA -0.804 61.467 62.100 0.285 0.000 1.017 393 T CB 2.197 71.328 68.868 0.438 0.000 1.137 393 T HN 0.390 nan 8.240 nan 0.000 0.511 394 L N 1.979 123.246 121.223 0.074 0.000 2.562 394 L HA 0.536 4.875 4.340 -0.001 0.000 0.266 394 L C -0.515 176.314 176.870 -0.068 0.000 0.949 394 L CA -0.347 54.489 54.840 -0.008 0.000 0.879 394 L CB 1.967 44.023 42.059 -0.005 0.000 1.278 394 L HN 0.868 nan 8.230 nan 0.000 0.404 395 D N 2.165 122.518 120.400 -0.078 0.000 2.340 395 D HA 0.407 5.047 4.640 -0.001 0.000 0.217 395 D C 1.113 177.354 176.300 -0.099 0.000 1.081 395 D CA 0.622 54.558 54.000 -0.106 0.000 0.842 395 D CB 0.730 41.476 40.800 -0.090 0.000 0.934 395 D HN 0.975 nan 8.370 nan 0.000 0.511 396 G N -0.743 108.001 108.800 -0.093 0.000 2.491 396 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.203 396 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.203 396 G C 1.110 175.971 174.900 -0.066 0.000 1.052 396 G CA 0.052 45.094 45.100 -0.098 0.000 0.675 396 G HN 0.746 nan 8.290 nan 0.000 0.504 397 G N -0.102 108.666 108.800 -0.052 0.000 2.649 397 G HA2 0.349 4.308 3.960 -0.001 0.000 0.199 397 G HA3 0.349 4.308 3.960 -0.001 0.000 0.199 397 G C 0.157 175.033 174.900 -0.040 0.000 1.085 397 G CA 0.583 45.665 45.100 -0.029 0.000 0.804 397 G HN 0.482 nan 8.290 nan 0.000 0.671 398 N N 0.537 119.203 118.700 -0.057 0.000 2.314 398 N HA 0.534 5.273 4.740 -0.001 0.000 0.304 398 N C -1.283 174.180 175.510 -0.078 0.000 1.073 398 N CA -0.256 52.749 53.050 -0.074 0.000 0.822 398 N CB 2.996 41.446 38.487 -0.061 0.000 1.280 398 N HN -0.154 nan 8.380 nan 0.000 0.489 399 V N 2.267 122.114 119.914 -0.112 0.000 2.417 399 V HA 0.334 4.453 4.120 -0.001 0.000 0.291 399 V C -0.204 175.839 176.094 -0.085 0.000 1.024 399 V CA -0.838 61.403 62.300 -0.099 0.000 0.861 399 V CB 1.224 32.953 31.823 -0.157 0.000 0.985 399 V HN 0.550 nan 8.190 nan 0.000 0.436 400 N N 3.410 122.089 118.700 -0.034 0.000 2.400 400 N HA 0.522 5.262 4.740 -0.001 0.000 0.288 400 N C -0.859 174.596 175.510 -0.092 0.000 1.024 400 N CA -0.345 52.649 53.050 -0.092 0.000 0.894 400 N CB 2.532 40.997 38.487 -0.038 0.000 1.173 400 N HN 0.369 nan 8.380 nan 0.000 0.487 401 V N 2.828 122.632 119.914 -0.183 0.000 2.427 401 V HA 0.407 4.526 4.120 -0.001 0.000 0.286 401 V C -0.858 175.102 176.094 -0.224 0.000 1.034 401 V CA -0.556 61.691 62.300 -0.088 0.000 0.893 401 V CB 0.237 32.074 31.823 0.023 0.000 0.982 401 V HN 0.509 nan 8.190 nan 0.000 0.452 402 Y N 1.339 121.652 120.300 0.021 0.000 2.425 402 Y HA 0.441 4.990 4.550 -0.001 0.000 0.344 402 Y C 0.036 175.926 175.900 -0.017 0.000 0.969 402 Y CA -0.994 57.109 58.100 0.006 0.000 1.052 402 Y CB 1.703 40.157 38.460 -0.010 0.000 1.215 402 Y HN 0.663 nan 8.280 nan 0.000 0.451 403 D N 3.737 124.223 120.400 0.144 0.000 2.343 403 D HA 0.156 4.795 4.640 -0.001 0.000 0.255 403 D C 0.243 176.569 176.300 0.043 0.000 1.187 403 D CA -0.005 54.036 54.000 0.069 0.000 0.875 403 D CB 0.625 41.461 40.800 0.059 0.000 1.136 403 D HN 0.589 nan 8.370 nan 0.000 0.469 404 I N 0.859 121.396 120.570 -0.055 0.000 3.762 404 I HA 0.184 4.353 4.170 -0.001 0.000 0.333 404 I C 1.145 177.141 176.117 -0.202 0.000 1.566 404 I CA -0.456 60.770 61.300 -0.123 0.000 1.129 404 I CB 0.200 38.030 38.000 -0.285 0.000 1.218 404 I HN 0.191 nan 8.210 nan 0.000 0.456 405 S N -0.280 115.347 115.700 -0.122 0.000 2.419 405 S HA -0.002 4.468 4.470 -0.001 0.000 0.233 405 S C 1.012 175.579 174.600 -0.055 0.000 1.016 405 S CA 0.667 58.810 58.200 -0.093 0.000 0.974 405 S CB -0.354 62.832 63.200 -0.023 0.000 0.786 405 S HN 0.576 nan 8.310 nan 0.000 0.492 406 Q N 0.626 120.408 119.800 -0.030 0.000 2.297 406 Q HA 0.450 4.790 4.340 -0.001 0.000 0.268 406 Q C -2.134 173.866 176.000 -0.000 0.000 1.045 406 Q CA -2.462 53.336 55.803 -0.009 0.000 0.861 406 Q CB 0.919 29.659 28.738 0.003 0.000 1.344 406 Q HN 0.002 nan 8.270 nan 0.000 0.452 407 P HA -0.187 nan 4.420 nan 0.000 0.216 407 P C -0.130 177.170 177.300 0.001 0.000 1.154 407 P CA 1.365 64.456 63.100 -0.015 0.000 0.865 407 P CB 0.332 32.010 31.700 -0.036 0.000 0.789 408 E N 0.159 120.362 120.200 0.005 0.000 2.223 408 E HA 0.177 4.526 4.350 -0.001 0.000 0.282 408 E C -2.305 174.329 176.600 0.056 0.000 1.046 408 E CA -2.572 53.841 56.400 0.022 0.000 0.857 408 E CB 0.141 29.849 29.700 0.013 0.000 1.055 408 E HN 0.067 nan 8.360 nan 0.000 0.409 409 P HA 0.155 nan 4.420 nan 0.000 0.275 409 P C -1.370 176.038 177.300 0.181 0.000 1.228 409 P CA -0.420 62.747 63.100 0.112 0.000 0.786 409 P CB 0.671 32.389 31.700 0.029 0.000 0.927 410 K N 2.724 123.248 120.400 0.207 0.000 2.323 410 K HA 0.407 4.727 4.320 -0.001 0.000 0.259 410 K C -1.257 175.460 176.600 0.195 0.000 0.947 410 K CA -0.980 55.416 56.287 0.181 0.000 0.819 410 K CB 0.286 32.842 32.500 0.093 0.000 1.109 410 K HN 0.254 nan 8.250 nan 0.000 0.429 411 L N 6.285 127.574 121.223 0.110 0.000 2.418 411 L HA 0.199 4.539 4.340 -0.001 0.000 0.274 411 L C -0.057 176.729 176.870 -0.140 0.000 1.135 411 L CA 0.626 55.324 54.840 -0.236 0.000 0.870 411 L CB 0.098 42.013 42.059 -0.240 0.000 1.154 411 L HN 0.901 nan 8.230 nan 0.000 0.462 412 L N 4.987 126.112 121.223 -0.163 0.000 2.316 412 L HA 0.299 4.639 4.340 -0.001 0.000 0.207 412 L C 0.867 177.694 176.870 -0.070 0.000 1.070 412 L CA 0.178 54.980 54.840 -0.064 0.000 0.820 412 L CB -0.289 41.767 42.059 -0.004 0.000 0.992 412 L HN 0.801 nan 8.230 nan 0.000 0.466 413 R N -1.570 118.860 120.500 -0.117 0.000 2.774 413 R HA 0.415 4.754 4.340 -0.001 0.000 0.279 413 R C -1.600 174.627 176.300 -0.122 0.000 1.022 413 R CA -0.705 55.341 56.100 -0.090 0.000 0.855 413 R CB 1.169 31.443 30.300 -0.042 0.000 1.279 413 R HN -0.302 nan 8.270 nan 0.000 0.485 414 T N 1.738 116.236 114.554 -0.093 0.000 2.848 414 T HA 0.487 4.836 4.350 -0.001 0.000 0.285 414 T C -0.283 174.363 174.700 -0.091 0.000 0.995 414 T CA -0.635 61.407 62.100 -0.097 0.000 0.970 414 T CB 1.032 69.851 68.868 -0.082 0.000 0.976 414 T HN 0.393 nan 8.240 nan 0.000 0.441 415 I N 3.317 123.812 120.570 -0.124 0.000 2.291 415 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 415 I C 0.578 176.600 176.117 -0.159 0.000 1.050 415 I CA -0.649 60.547 61.300 -0.172 0.000 1.245 415 I CB 0.571 38.377 38.000 -0.323 0.000 1.405 415 I HN 0.395 nan 8.210 nan 0.000 0.478 416 E N 4.692 124.832 120.200 -0.100 0.000 2.331 416 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 416 E C 0.917 177.482 176.600 -0.058 0.000 1.036 416 E CA 0.099 56.457 56.400 -0.070 0.000 0.864 416 E CB 1.461 31.134 29.700 -0.044 0.000 1.035 416 E HN 0.873 nan 8.360 nan 0.000 0.408 417 G N 2.430 111.207 108.800 -0.039 0.000 2.246 417 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.273 417 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.273 417 G C 0.904 175.832 174.900 0.046 0.000 1.055 417 G CA 0.485 45.586 45.100 0.000 0.000 0.851 417 G HN 0.596 nan 8.290 nan 0.000 0.500 418 A N -1.346 121.467 122.820 -0.013 0.000 2.014 418 A HA 0.676 4.995 4.320 -0.001 0.000 0.218 418 A C 1.540 179.323 177.584 0.332 0.000 1.163 418 A CA 2.141 54.203 52.037 0.042 0.000 0.652 418 A CB 0.057 18.892 19.000 -0.274 0.000 0.808 418 A HN 2.388 nan 8.150 nan 0.000 0.449 419 A N -1.875 121.063 122.820 0.196 0.000 2.610 419 A HA 0.606 4.926 4.320 -0.001 0.000 0.291 419 A C 0.124 177.771 177.584 0.105 0.000 1.086 419 A CA -0.069 52.099 52.037 0.218 0.000 0.677 419 A CB 0.254 19.324 19.000 0.117 0.000 1.278 419 A HN 0.085 nan 8.150 nan 0.000 0.414 420 E N -0.179 120.077 120.200 0.093 0.000 2.102 420 E HA 0.289 4.639 4.350 -0.001 0.000 0.190 420 E C 0.590 177.195 176.600 0.008 0.000 0.971 420 E CA 1.074 57.504 56.400 0.050 0.000 0.821 420 E CB 0.267 30.008 29.700 0.069 0.000 0.777 420 E HN 0.822 nan 8.360 nan 0.000 0.460 421 A N 1.248 124.062 122.820 -0.010 0.000 3.156 421 A HA 0.316 4.635 4.320 -0.001 0.000 0.311 421 A C -0.772 176.753 177.584 -0.099 0.000 1.129 421 A CA -0.407 51.596 52.037 -0.057 0.000 0.809 421 A CB 1.075 20.061 19.000 -0.024 0.000 1.257 421 A HN 0.008 nan 8.150 nan 0.000 0.491 422 S N 1.160 116.797 115.700 -0.105 0.000 2.454 422 S HA 0.695 5.165 4.470 -0.001 0.000 0.306 422 S C 0.189 174.688 174.600 -0.168 0.000 1.100 422 S CA -0.495 57.630 58.200 -0.126 0.000 1.087 422 S CB 0.693 63.849 63.200 -0.073 0.000 1.019 422 S HN 0.565 nan 8.310 nan 0.000 0.480 423 L N 3.768 124.859 121.223 -0.220 0.000 3.014 423 L HA 0.457 4.796 4.340 -0.001 0.000 0.263 423 L C 0.344 177.128 176.870 -0.143 0.000 1.207 423 L CA -0.002 54.689 54.840 -0.248 0.000 1.017 423 L CB 0.332 42.095 42.059 -0.495 0.000 1.360 423 L HN 0.623 nan 8.230 nan 0.000 0.560 424 Q N 1.042 120.784 119.800 -0.097 0.000 2.268 424 Q HA 0.460 4.800 4.340 -0.001 0.000 0.266 424 Q C -1.990 174.005 176.000 -0.009 0.000 1.006 424 Q CA -0.170 55.613 55.803 -0.033 0.000 0.824 424 Q CB 3.629 32.345 28.738 -0.036 0.000 1.306 424 Q HN -0.059 nan 8.270 nan 0.000 0.424 425 V N 3.801 123.723 119.914 0.014 0.000 2.735 425 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 425 V C -1.641 174.462 176.094 0.015 0.000 1.061 425 V CA -0.128 62.172 62.300 0.000 0.000 0.913 425 V CB 2.282 34.074 31.823 -0.051 0.000 1.005 425 V HN 0.914 nan 8.190 nan 0.000 0.428 426 Q N 4.431 124.253 119.800 0.037 0.000 2.345 426 Q HA 0.495 4.835 4.340 -0.001 0.000 0.275 426 Q C -1.655 174.417 176.000 0.120 0.000 1.063 426 Q CA -0.483 55.377 55.803 0.095 0.000 0.819 426 Q CB 3.006 31.816 28.738 0.119 0.000 1.356 426 Q HN 0.714 nan 8.270 nan 0.000 0.418 427 F N 0.943 120.984 119.950 0.151 0.000 2.418 427 F HA 0.106 4.633 4.527 -0.001 0.000 0.341 427 F C 1.030 176.987 175.800 0.263 0.000 1.120 427 F CA -0.167 57.946 58.000 0.189 0.000 1.232 427 F CB 0.588 39.643 39.000 0.092 0.000 1.175 427 F HN 0.452 nan 8.300 nan 0.000 0.569 428 H N 4.586 123.964 119.070 0.513 0.000 2.886 428 H HA 0.099 4.654 4.556 -0.001 0.000 0.329 428 H C -2.192 173.286 175.328 0.250 0.000 1.044 428 H CA -1.484 54.801 56.048 0.395 0.000 1.456 428 H CB 0.898 30.898 29.762 0.397 0.000 1.464 428 H HN 0.234 nan 8.280 nan 0.000 0.573 429 P HA -0.032 nan 4.420 nan 0.000 0.275 429 P C 0.592 178.035 177.300 0.237 0.000 1.227 429 P CA -0.037 63.161 63.100 0.163 0.000 0.781 429 P CB 1.273 32.996 31.700 0.037 0.000 0.906 430 V N 0.151 120.148 119.914 0.138 0.000 3.473 430 V HA 0.415 4.534 4.120 -0.001 0.000 0.253 430 V C 0.840 176.972 176.094 0.063 0.000 1.340 430 V CA 0.818 63.183 62.300 0.108 0.000 1.103 430 V CB -0.295 31.579 31.823 0.085 0.000 0.881 430 V HN 0.559 nan 8.190 nan 0.000 0.451 431 G N 0.000 108.826 108.800 0.044 0.000 5.446 431 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 431 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 431 G CA 0.000 45.117 45.100 0.028 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925