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 2z2q_1_A DATA FIRST_RESID 21 DATA SEQUENCE QTAPVPQQNV PXXXXXXXXX XXXXXXXXXX XXXXXXTRLS QPGLAFLKcA DATA SEQUENCE FAPPDFNTDP GKGIPDRFEG KVVSRKDVLN QSISFTAGQD TFILIAPTPG DATA SEQUENCE VAYWSASVPA GTFPTSATTF NPVNYPGFTS MFGTTSTSRS DQVSSFRYAS DATA SEQUENCE MNVGIYPTSN LMQFAGSITV WKCPVKLSTV QFPVATDPAT SSLVHTLVGL DATA SEQUENCE DGVLAVGPDN FSESFIKGVF SQSACNEPDF EFNDILEGIQ TLPPANVSLG DATA SEQUENCE STGQPFTMDS GAEATSGVVG WGNMDTIVIR VSAPEGAVNS AILKAWScIE DATA SEQUENCE YRPNPNAMLY QFGHDSPPLD EVALQEYRTV ARSLPVAVIA AQN 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.000 176.000 0.000 0.000 1.003 21 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 21 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 22 T N 1.502 116.057 114.554 0.000 0.000 3.226 22 T HA 0.531 4.881 4.350 0.000 0.000 0.378 22 T C -0.338 174.362 174.700 0.001 0.000 1.380 22 T CA 0.213 62.313 62.100 0.000 0.000 1.396 22 T CB 0.745 69.613 68.868 0.000 0.000 1.044 22 T HN 0.756 nan 8.240 nan 0.000 0.586 23 A N 4.246 127.066 122.820 0.001 0.000 2.591 23 A HA 0.164 4.484 4.320 0.000 0.000 0.265 23 A C -1.709 175.875 177.584 0.001 0.000 0.946 23 A CA -0.414 51.623 52.037 0.001 0.000 0.928 23 A CB -0.705 18.295 19.000 0.001 0.000 0.816 23 A HN 0.489 nan 8.150 nan 0.000 0.466 24 P HA 0.208 nan 4.420 nan 0.000 0.266 24 P C -0.286 177.015 177.300 0.001 0.000 1.193 24 P CA -0.386 62.714 63.100 0.001 0.000 0.770 24 P CB 0.384 32.084 31.700 0.001 0.000 0.836 25 V N 5.568 125.482 119.914 0.001 0.000 2.521 25 V HA 0.107 4.227 4.120 0.000 0.000 0.286 25 V C -1.502 174.593 176.094 0.001 0.000 1.034 25 V CA -1.048 61.253 62.300 0.001 0.000 1.045 25 V CB 0.005 31.828 31.823 0.001 0.000 0.974 25 V HN 0.654 nan 8.190 nan 0.000 0.480 26 P HA 0.108 nan 4.420 nan 0.000 0.267 26 P C -0.829 176.471 177.300 0.001 0.000 1.209 26 P CA -0.246 62.855 63.100 0.001 0.000 0.763 26 P CB 0.693 32.394 31.700 0.001 0.000 0.816 27 Q N 2.210 122.011 119.800 0.001 0.000 2.347 27 Q HA 0.270 4.610 4.340 0.000 0.000 0.262 27 Q C -0.365 175.636 176.000 0.001 0.000 0.980 27 Q CA -0.103 55.701 55.803 0.001 0.000 0.867 27 Q CB 1.142 29.881 28.738 0.001 0.000 1.242 27 Q HN 0.387 nan 8.270 nan 0.000 0.453 28 Q N 1.851 121.652 119.800 0.001 0.000 2.297 28 Q HA 0.459 4.799 4.340 0.000 0.000 0.269 28 Q C -0.267 175.734 176.000 0.002 0.000 1.051 28 Q CA -0.853 54.951 55.803 0.002 0.000 0.869 28 Q CB 1.298 30.037 28.738 0.001 0.000 1.346 28 Q HN 0.629 nan 8.270 nan 0.000 0.457 29 N N -1.119 117.582 118.700 0.002 0.000 2.782 29 N HA -0.142 4.598 4.740 0.000 0.000 0.251 29 N C -0.998 174.513 175.510 0.002 0.000 1.101 29 N CA 0.518 53.569 53.050 0.002 0.000 0.764 29 N CB -1.628 36.860 38.487 0.002 0.000 1.122 29 N HN 0.276 nan 8.380 nan 0.000 0.561 30 V N 2.433 122.348 119.914 0.002 0.000 2.479 30 V HA 0.140 4.260 4.120 0.000 0.000 0.281 30 V C -0.239 175.857 176.094 0.002 0.000 1.031 30 V CA -1.163 61.139 62.300 0.002 0.000 1.038 30 V CB -0.093 31.731 31.823 0.002 0.000 0.981 30 V HN 0.193 nan 8.190 nan 0.000 0.478 58 R N 2.494 123.005 120.500 0.018 0.000 2.514 58 R HA 0.803 5.143 4.340 0.000 0.000 0.301 58 R C -0.249 176.063 176.300 0.019 0.000 0.962 58 R CA -1.660 54.451 56.100 0.019 0.000 0.882 58 R CB 0.615 30.922 30.300 0.013 0.000 1.143 58 R HN 0.624 nan 8.270 nan 0.000 0.452 59 L N 0.691 121.929 121.223 0.026 0.000 2.360 59 L HA 0.667 5.007 4.340 0.000 0.000 0.271 59 L C 0.358 177.236 176.870 0.013 0.000 1.057 59 L CA -1.067 53.789 54.840 0.026 0.000 0.803 59 L CB 1.410 43.498 42.059 0.048 0.000 1.207 59 L HN 0.650 nan 8.230 nan 0.000 0.445 60 S N 0.536 116.238 115.700 0.002 0.000 2.589 60 S HA 0.113 4.583 4.470 0.000 0.000 0.265 60 S C 0.707 175.302 174.600 -0.009 0.000 1.342 60 S CA -0.269 57.925 58.200 -0.010 0.000 1.005 60 S CB 1.098 64.284 63.200 -0.023 0.000 0.909 60 S HN 0.788 nan 8.310 nan 0.000 0.555 61 Q N 0.752 120.541 119.800 -0.019 0.000 2.224 61 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 61 Q C -1.015 174.968 176.000 -0.028 0.000 0.970 61 Q CA 0.918 56.706 55.803 -0.024 0.000 0.865 61 Q CB -1.815 26.903 28.738 -0.035 0.000 0.922 61 Q HN 0.634 nan 8.270 nan 0.000 0.445 62 P HA -0.068 nan 4.420 nan 0.000 0.219 62 P C 1.349 178.648 177.300 -0.002 0.000 1.150 62 P CA 1.804 64.884 63.100 -0.033 0.000 0.814 62 P CB -0.158 31.511 31.700 -0.052 0.000 0.787 63 G N 0.595 109.394 108.800 -0.002 0.000 2.408 63 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 63 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 63 G C 1.522 176.503 174.900 0.135 0.000 1.150 63 G CA 0.406 45.534 45.100 0.047 0.000 0.776 63 G HN 0.234 nan 8.290 nan 0.000 0.542 64 L N 1.197 122.461 121.223 0.068 0.000 2.056 64 L HA 0.235 4.575 4.340 0.000 0.000 0.207 64 L C 2.972 179.856 176.870 0.023 0.000 1.078 64 L CA 2.079 56.952 54.840 0.056 0.000 0.749 64 L CB -0.505 41.563 42.059 0.015 0.000 0.901 64 L HN 0.196 nan 8.230 nan 0.000 0.433 65 A N -0.829 121.987 122.820 -0.007 0.000 1.930 65 A HA -0.224 4.096 4.320 0.000 0.000 0.217 65 A C 2.241 179.820 177.584 -0.008 0.000 1.175 65 A CA 1.528 53.525 52.037 -0.066 0.000 0.627 65 A CB -1.168 17.787 19.000 -0.075 0.000 0.815 65 A HN 0.588 nan 8.150 nan 0.000 0.443 66 F N 0.769 120.660 119.950 -0.099 0.000 2.161 66 F HA -0.155 4.372 4.527 0.000 0.000 0.300 66 F C 1.705 177.458 175.800 -0.078 0.000 1.089 66 F CA 1.713 59.645 58.000 -0.114 0.000 1.282 66 F CB -0.233 38.678 39.000 -0.148 0.000 1.010 66 F HN 0.140 nan 8.300 nan 0.000 0.485 67 L N -0.093 121.091 121.223 -0.066 0.000 2.156 67 L HA -0.136 4.204 4.340 0.000 0.000 0.208 67 L C 2.395 179.224 176.870 -0.067 0.000 1.095 67 L CA 1.186 55.975 54.840 -0.084 0.000 0.770 67 L CB -0.595 41.577 42.059 0.188 0.000 0.914 67 L HN 0.082 nan 8.230 nan 0.000 0.439 68 K N -0.868 119.494 120.400 -0.063 0.000 2.031 68 K HA -0.154 4.166 4.320 0.000 0.000 0.205 68 K C 2.272 178.824 176.600 -0.079 0.000 1.049 68 K CA 1.408 57.678 56.287 -0.028 0.000 0.939 68 K CB -0.435 31.899 32.500 -0.277 0.000 0.717 68 K HN 0.261 nan 8.250 nan 0.000 0.438 69 c N 0.855 119.355 118.600 -0.166 0.000 2.413 69 c HA -0.088 4.482 4.570 0.000 0.000 0.276 69 c C 2.831 176.772 174.090 -0.248 0.000 1.248 69 c CA 1.189 57.423 56.329 -0.157 0.000 1.742 69 c CB -0.822 41.622 42.510 -0.110 0.000 2.017 69 c HN 0.551 nan 8.230 nan 0.000 0.481 70 A N -1.384 121.157 122.820 -0.464 0.000 1.929 70 A HA 0.042 4.362 4.320 0.000 0.000 0.216 70 A C 1.706 178.830 177.584 -0.767 0.000 1.176 70 A CA 1.549 53.167 52.037 -0.699 0.000 0.628 70 A CB -0.573 17.769 19.000 -1.096 0.000 0.816 70 A HN 0.658 nan 8.150 nan 0.000 0.444 71 F N -2.125 117.798 119.950 -0.045 0.000 2.727 71 F HA 0.496 5.023 4.527 0.000 0.000 0.302 71 F C 1.078 176.909 175.800 0.051 0.000 1.107 71 F CA 0.503 58.500 58.000 -0.004 0.000 1.277 71 F CB 0.729 39.717 39.000 -0.021 0.000 1.079 71 F HN 0.162 nan 8.300 nan 0.000 0.594 72 A N 0.239 123.141 122.820 0.137 0.000 3.422 72 A HA 0.440 4.760 4.320 0.000 0.000 0.271 72 A C -2.264 175.270 177.584 -0.085 0.000 1.104 72 A CA -0.751 51.293 52.037 0.012 0.000 0.899 72 A CB -0.250 18.752 19.000 0.002 0.000 1.309 72 A HN -0.060 nan 8.150 nan 0.000 0.580 73 P HA -0.022 nan 4.420 nan 0.000 0.221 73 P C -1.590 175.543 177.300 -0.278 0.000 1.150 73 P CA 1.134 64.037 63.100 -0.327 0.000 0.800 73 P CB -0.484 30.717 31.700 -0.832 0.000 0.787 74 P HA -0.125 nan 4.420 nan 0.000 0.218 74 P C 0.524 177.712 177.300 -0.186 0.000 1.149 74 P CA 1.332 64.353 63.100 -0.132 0.000 0.817 74 P CB -0.548 31.038 31.700 -0.189 0.000 0.785 75 D N -1.766 118.397 120.400 -0.394 0.000 2.392 75 D HA -0.039 4.601 4.640 0.000 0.000 0.228 75 D C 0.105 175.851 176.300 -0.923 0.000 1.003 75 D CA 0.824 54.428 54.000 -0.660 0.000 0.917 75 D CB -0.499 39.748 40.800 -0.921 0.000 0.890 75 D HN 0.247 nan 8.370 nan 0.000 0.532 76 F N -0.442 119.476 119.950 -0.053 0.000 2.546 76 F HA 0.296 4.823 4.527 0.000 0.000 0.320 76 F C 1.324 177.122 175.800 -0.003 0.000 1.076 76 F CA -1.219 56.764 58.000 -0.028 0.000 0.928 76 F CB 1.282 40.263 39.000 -0.032 0.000 1.189 76 F HN -0.380 nan 8.300 nan 0.000 0.465 77 N N 0.149 118.968 118.700 0.199 0.000 2.188 77 N HA -0.053 4.687 4.740 0.000 0.000 0.184 77 N C 0.051 175.629 175.510 0.113 0.000 1.018 77 N CA 1.070 54.187 53.050 0.112 0.000 0.858 77 N CB 0.242 38.780 38.487 0.085 0.000 0.989 77 N HN 0.612 nan 8.380 nan 0.000 0.426 78 T N -0.429 114.205 114.554 0.134 0.000 2.883 78 T HA 0.250 4.600 4.350 0.000 0.000 0.296 78 T C -1.426 173.333 174.700 0.099 0.000 1.117 78 T CA -0.826 61.327 62.100 0.090 0.000 1.006 78 T CB 1.879 70.770 68.868 0.038 0.000 1.191 78 T HN 0.178 nan 8.240 nan 0.000 0.508 79 D N 0.887 121.327 120.400 0.067 0.000 2.264 79 D HA 0.529 5.169 4.640 0.000 0.000 0.250 79 D C -2.613 173.651 176.300 -0.061 0.000 1.113 79 D CA -1.333 52.688 54.000 0.034 0.000 0.871 79 D CB 0.510 41.350 40.800 0.066 0.000 1.167 79 D HN 0.091 nan 8.370 nan 0.000 0.447 80 P HA 0.504 nan 4.420 nan 0.000 0.282 80 P C 0.147 177.382 177.300 -0.108 0.000 1.259 80 P CA -0.825 62.166 63.100 -0.182 0.000 0.826 80 P CB 1.508 33.013 31.700 -0.325 0.000 1.064 81 G N 1.060 109.815 108.800 -0.074 0.000 4.445 81 G HA2 -0.026 3.934 3.960 0.000 0.000 0.228 81 G HA3 -0.026 3.934 3.960 0.000 0.000 0.228 81 G C 0.574 175.471 174.900 -0.006 0.000 2.381 81 G CA -0.297 44.786 45.100 -0.028 0.000 0.984 81 G HN 0.506 nan 8.290 nan 0.000 0.427 82 K N 0.694 121.074 120.400 -0.033 0.000 2.360 82 K HA 0.379 4.699 4.320 0.000 0.000 0.201 82 K C 1.308 177.961 176.600 0.087 0.000 1.046 82 K CA 2.182 58.438 56.287 -0.051 0.000 0.940 82 K CB -0.049 32.385 32.500 -0.111 0.000 0.748 82 K HN 1.587 nan 8.250 nan 0.000 0.465 83 G N -0.866 107.980 108.800 0.076 0.000 2.315 83 G HA2 0.031 3.991 3.960 0.000 0.000 0.296 83 G HA3 0.031 3.991 3.960 0.000 0.000 0.296 83 G C -1.433 173.436 174.900 -0.051 0.000 1.289 83 G CA -0.540 44.604 45.100 0.073 0.000 0.996 83 G HN 0.080 nan 8.290 nan 0.000 0.487 84 I N 2.447 122.907 120.570 -0.184 0.000 2.312 84 I HA 0.315 4.485 4.170 0.000 0.000 0.291 84 I C -1.560 174.254 176.117 -0.504 0.000 1.031 84 I CA -1.936 59.032 61.300 -0.553 0.000 1.293 84 I CB 2.002 39.591 38.000 -0.685 0.000 1.403 84 I HN 0.239 nan 8.210 nan 0.000 0.484 85 P HA 0.031 nan 4.420 nan 0.000 0.238 85 P C -0.988 176.078 177.300 -0.391 0.000 1.714 85 P CA -0.015 62.825 63.100 -0.434 0.000 0.908 85 P CB -0.507 30.945 31.700 -0.413 0.000 1.893 86 D N -1.110 119.089 120.400 -0.335 0.000 2.494 86 D HA 0.159 4.800 4.640 0.000 0.000 0.259 86 D C 1.263 177.521 176.300 -0.070 0.000 1.109 86 D CA -1.145 52.733 54.000 -0.204 0.000 1.040 86 D CB 0.958 41.636 40.800 -0.204 0.000 1.175 86 D HN -0.242 nan 8.370 nan 0.000 0.584 87 R N -0.860 119.634 120.500 -0.011 0.000 2.154 87 R HA -0.094 4.246 4.340 0.000 0.000 0.248 87 R C 0.539 176.879 176.300 0.066 0.000 1.155 87 R CA 0.689 56.803 56.100 0.025 0.000 0.979 87 R CB -0.725 29.602 30.300 0.045 0.000 0.869 87 R HN 0.436 nan 8.270 nan 0.000 0.452 88 F N 1.090 121.024 119.950 -0.025 0.000 2.538 88 F HA 0.050 4.577 4.527 0.000 0.000 0.371 88 F C 0.229 176.031 175.800 0.003 0.000 1.087 88 F CA 0.367 58.380 58.000 0.021 0.000 1.250 88 F CB 0.724 39.779 39.000 0.091 0.000 1.110 88 F HN 0.097 nan 8.300 nan 0.000 0.570 89 E N 3.854 123.564 120.200 -0.817 0.000 2.810 89 E HA 0.188 4.538 4.350 0.000 0.000 0.214 89 E C 0.754 176.880 176.600 -0.790 0.000 0.980 89 E CA -0.292 55.738 56.400 -0.616 0.000 1.159 89 E CB 0.640 30.159 29.700 -0.302 0.000 1.047 89 E HN 0.802 nan 8.360 nan 0.000 0.484 90 G N 1.160 109.000 108.800 -1.601 0.000 2.588 90 G HA2 0.068 4.028 3.960 0.000 0.000 0.278 90 G HA3 0.068 4.028 3.960 0.000 0.000 0.278 90 G C 0.200 174.959 174.900 -0.234 0.000 1.307 90 G CA -0.456 44.205 45.100 -0.732 0.000 1.016 90 G HN -0.113 nan 8.290 nan 0.000 0.503 91 K N -0.119 120.244 120.400 -0.062 0.000 2.412 91 K HA 0.281 4.601 4.320 0.000 0.000 0.281 91 K C 0.133 176.711 176.600 -0.037 0.000 1.027 91 K CA 0.186 56.423 56.287 -0.083 0.000 0.989 91 K CB 0.722 33.168 32.500 -0.091 0.000 0.935 91 K HN 0.453 nan 8.250 nan 0.000 0.475 92 V N -0.076 119.739 119.914 -0.166 0.000 3.188 92 V HA 0.593 4.713 4.120 0.000 0.000 0.305 92 V C -0.800 175.143 176.094 -0.253 0.000 1.232 92 V CA -1.114 61.121 62.300 -0.109 0.000 1.043 92 V CB 2.249 34.079 31.823 0.011 0.000 1.068 92 V HN 0.258 nan 8.190 nan 0.000 0.439 93 V N 2.382 122.260 119.914 -0.061 0.000 2.444 93 V HA 0.682 4.802 4.120 0.000 0.000 0.294 93 V C 0.119 176.278 176.094 0.109 0.000 1.022 93 V CA 0.108 62.409 62.300 0.001 0.000 0.850 93 V CB 2.055 33.919 31.823 0.069 0.000 0.992 93 V HN 1.218 nan 8.190 nan 0.000 0.426 94 S N 5.599 121.386 115.700 0.146 0.000 2.433 94 S HA 0.703 5.173 4.470 0.000 0.000 0.310 94 S C -0.482 174.195 174.600 0.128 0.000 1.097 94 S CA -0.822 57.471 58.200 0.154 0.000 1.103 94 S CB 1.386 64.697 63.200 0.186 0.000 0.992 94 S HN 0.727 nan 8.310 nan 0.000 0.469 95 R N 1.847 122.420 120.500 0.122 0.000 2.445 95 R HA 0.396 4.736 4.340 0.000 0.000 0.308 95 R C -0.949 175.364 176.300 0.022 0.000 0.961 95 R CA -0.546 55.600 56.100 0.076 0.000 0.862 95 R CB 1.033 31.426 30.300 0.155 0.000 1.144 95 R HN 0.737 nan 8.270 nan 0.000 0.447 96 K N 3.852 124.251 120.400 -0.001 0.000 2.334 96 K HA 0.156 4.476 4.320 0.000 0.000 0.265 96 K C -1.171 175.401 176.600 -0.046 0.000 1.039 96 K CA -0.620 55.669 56.287 0.003 0.000 0.920 96 K CB 0.866 33.400 32.500 0.057 0.000 1.160 96 K HN 0.555 nan 8.250 nan 0.000 0.451 97 D N 3.092 123.384 120.400 -0.179 0.000 2.312 97 D HA 0.183 4.823 4.640 0.000 0.000 0.252 97 D C -0.560 175.551 176.300 -0.315 0.000 1.150 97 D CA -0.068 53.672 54.000 -0.434 0.000 0.870 97 D CB 1.707 41.836 40.800 -1.118 0.000 1.153 97 D HN 0.128 nan 8.370 nan 0.000 0.457 98 V N 3.498 123.379 119.914 -0.056 0.000 2.709 98 V HA 0.384 4.504 4.120 0.000 0.000 0.308 98 V C -0.342 175.871 176.094 0.197 0.000 1.062 98 V CA -0.883 61.441 62.300 0.040 0.000 0.901 98 V CB 2.863 34.653 31.823 -0.055 0.000 1.003 98 V HN 0.368 nan 8.190 nan 0.000 0.425 99 L N 3.830 125.129 121.223 0.128 0.000 2.381 99 L HA 0.666 5.006 4.340 0.000 0.000 0.274 99 L C -1.249 175.575 176.870 -0.077 0.000 0.988 99 L CA -0.318 54.547 54.840 0.042 0.000 0.824 99 L CB 1.958 43.971 42.059 -0.077 0.000 1.263 99 L HN 0.731 nan 8.230 nan 0.000 0.410 100 N N 3.474 122.146 118.700 -0.047 0.000 2.392 100 N HA 0.460 5.200 4.740 0.000 0.000 0.283 100 N C -1.169 174.331 175.510 -0.016 0.000 1.003 100 N CA -0.409 52.610 53.050 -0.051 0.000 0.892 100 N CB 1.634 40.093 38.487 -0.048 0.000 1.193 100 N HN 0.440 nan 8.380 nan 0.000 0.487 101 Q N 1.057 120.856 119.800 -0.003 0.000 2.274 101 Q HA 0.375 4.715 4.340 0.000 0.000 0.268 101 Q C -1.131 174.873 176.000 0.007 0.000 1.015 101 Q CA -0.510 55.302 55.803 0.015 0.000 0.775 101 Q CB 1.822 30.599 28.738 0.065 0.000 1.256 101 Q HN 0.584 nan 8.270 nan 0.000 0.442 102 S N 3.737 119.436 115.700 -0.002 0.000 2.545 102 S HA 0.675 5.145 4.470 0.000 0.000 0.275 102 S C 0.375 174.948 174.600 -0.046 0.000 1.299 102 S CA -0.562 57.635 58.200 -0.006 0.000 1.048 102 S CB 0.638 63.836 63.200 -0.003 0.000 0.938 102 S HN 0.596 nan 8.310 nan 0.000 0.496 103 I N -0.604 119.914 120.570 -0.086 0.000 2.802 103 I HA 0.643 4.813 4.170 0.000 0.000 0.298 103 I C -1.160 174.758 176.117 -0.332 0.000 1.176 103 I CA -0.588 60.572 61.300 -0.233 0.000 1.025 103 I CB 2.297 40.091 38.000 -0.344 0.000 1.243 103 I HN 0.403 nan 8.210 nan 0.000 0.424 104 S N 5.509 121.003 115.700 -0.344 0.000 2.474 104 S HA 0.567 5.037 4.470 0.000 0.000 0.321 104 S C -0.762 173.627 174.600 -0.352 0.000 1.080 104 S CA -0.358 57.690 58.200 -0.254 0.000 1.106 104 S CB 0.532 63.669 63.200 -0.106 0.000 0.984 104 S HN 0.423 nan 8.310 nan 0.000 0.464 105 F N 2.665 122.605 119.950 -0.016 0.000 2.445 105 F HA 0.217 4.744 4.527 0.000 0.000 0.359 105 F C 1.634 177.396 175.800 -0.062 0.000 1.101 105 F CA -0.617 57.356 58.000 -0.045 0.000 1.177 105 F CB 0.535 39.475 39.000 -0.099 0.000 1.110 105 F HN 0.399 nan 8.300 nan 0.000 0.522 106 T N 1.929 116.534 114.554 0.085 0.000 2.834 106 T HA 0.548 4.898 4.350 0.000 0.000 0.298 106 T C 0.310 175.030 174.700 0.033 0.000 0.966 106 T CA -1.015 61.106 62.100 0.036 0.000 1.141 106 T CB 0.678 69.554 68.868 0.014 0.000 0.905 106 T HN 0.775 nan 8.240 nan 0.000 0.535 107 A N 3.054 125.878 122.820 0.007 0.000 2.507 107 A HA 0.543 4.863 4.320 0.000 0.000 0.235 107 A C 1.742 179.321 177.584 -0.009 0.000 1.070 107 A CA 0.133 52.164 52.037 -0.010 0.000 0.768 107 A CB -1.094 17.893 19.000 -0.020 0.000 1.011 107 A HN 2.396 nan 8.150 nan 0.000 0.502 108 G N -0.314 108.476 108.800 -0.017 0.000 2.212 108 G HA2 -0.204 3.756 3.960 0.000 0.000 0.266 108 G HA3 -0.204 3.756 3.960 0.000 0.000 0.266 108 G C 0.243 175.139 174.900 -0.007 0.000 0.978 108 G CA 0.729 45.821 45.100 -0.014 0.000 0.632 108 G HN 0.879 nan 8.290 nan 0.000 0.537 109 Q N 0.237 120.040 119.800 0.004 0.000 2.297 109 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 109 Q C -1.321 174.695 176.000 0.026 0.000 1.045 109 Q CA -0.573 55.243 55.803 0.021 0.000 0.861 109 Q CB 1.583 30.345 28.738 0.040 0.000 1.344 109 Q HN 0.237 nan 8.270 nan 0.000 0.452 110 D N 1.153 121.589 120.400 0.059 0.000 2.414 110 D HA 0.270 4.910 4.640 0.000 0.000 0.232 110 D C -0.850 175.564 176.300 0.190 0.000 1.070 110 D CA -0.109 53.933 54.000 0.070 0.000 0.839 110 D CB 1.220 42.082 40.800 0.103 0.000 1.079 110 D HN 0.187 nan 8.370 nan 0.000 0.521 111 T N 2.352 116.977 114.554 0.119 0.000 2.817 111 T HA 0.351 4.701 4.350 0.000 0.000 0.293 111 T C -0.149 174.660 174.700 0.181 0.000 0.964 111 T CA -0.212 62.027 62.100 0.232 0.000 1.085 111 T CB 0.321 69.395 68.868 0.342 0.000 0.921 111 T HN 0.054 nan 8.240 nan 0.000 0.502 112 F N 2.727 122.760 119.950 0.138 0.000 2.426 112 F HA 0.532 5.059 4.527 0.000 0.000 0.348 112 F C 0.224 176.220 175.800 0.327 0.000 1.124 112 F CA -1.289 56.839 58.000 0.213 0.000 1.008 112 F CB 0.810 39.995 39.000 0.308 0.000 1.139 112 F HN 0.355 nan 8.300 nan 0.000 0.452 113 I N 4.925 125.663 120.570 0.280 0.000 2.377 113 I HA 0.342 4.512 4.170 0.000 0.000 0.293 113 I C -0.779 175.448 176.117 0.183 0.000 0.987 113 I CA -0.571 60.893 61.300 0.274 0.000 1.185 113 I CB 1.437 39.483 38.000 0.077 0.000 1.341 113 I HN 0.333 nan 8.210 nan 0.000 0.455 114 L N 7.012 128.392 121.223 0.263 0.000 2.294 114 L HA 0.451 4.791 4.340 0.000 0.000 0.283 114 L C -0.499 176.508 176.870 0.229 0.000 1.015 114 L CA -0.723 54.199 54.840 0.136 0.000 0.831 114 L CB 1.278 43.349 42.059 0.020 0.000 1.217 114 L HN 0.424 nan 8.230 nan 0.000 0.420 115 I N 3.471 124.108 120.570 0.112 0.000 2.269 115 I HA 0.375 4.545 4.170 0.000 0.000 0.293 115 I C 0.612 176.760 176.117 0.051 0.000 1.106 115 I CA 0.163 61.536 61.300 0.123 0.000 1.248 115 I CB 0.626 38.659 38.000 0.057 0.000 1.444 115 I HN 0.533 nan 8.210 nan 0.000 0.497 116 A N 9.546 132.410 122.820 0.073 0.000 2.356 116 A HA 0.775 5.095 4.320 0.000 0.000 0.323 116 A C -2.143 175.239 177.584 -0.336 0.000 1.119 116 A CA -1.502 50.420 52.037 -0.192 0.000 0.790 116 A CB 1.175 20.020 19.000 -0.259 0.000 1.273 116 A HN 0.486 nan 8.150 nan 0.000 0.452 117 P HA 0.006 nan 4.420 nan 0.000 0.271 117 P C -0.026 176.992 177.300 -0.470 0.000 1.601 117 P CA 0.554 63.153 63.100 -0.836 0.000 0.856 117 P CB -1.205 29.893 31.700 -1.003 0.000 1.820 118 T N -1.912 112.542 114.554 -0.168 0.000 2.781 118 T HA 0.428 4.778 4.350 0.000 0.000 0.305 118 T C -2.795 172.008 174.700 0.171 0.000 1.001 118 T CA -2.983 59.142 62.100 0.042 0.000 0.950 118 T CB 0.514 69.564 68.868 0.305 0.000 0.955 118 T HN -0.082 nan 8.240 nan 0.000 0.471 119 P HA 0.242 nan 4.420 nan 0.000 0.264 119 P C 1.316 178.681 177.300 0.109 0.000 1.183 119 P CA 1.197 64.268 63.100 -0.048 0.000 0.763 119 P CB 0.254 31.697 31.700 -0.430 0.000 0.807 120 G N 1.591 110.624 108.800 0.387 0.000 2.336 120 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 120 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 120 G C 0.017 175.279 174.900 0.604 0.000 1.053 120 G CA 0.166 45.612 45.100 0.577 0.000 0.625 120 G HN 0.783 nan 8.290 nan 0.000 0.511 121 V N -0.117 120.027 119.914 0.384 0.000 2.378 121 V HA 0.860 4.980 4.120 0.000 0.000 0.288 121 V C 1.207 177.246 176.094 -0.092 0.000 1.016 121 V CA 0.226 62.548 62.300 0.037 0.000 0.840 121 V CB 0.929 32.602 31.823 -0.250 0.000 0.994 121 V HN 1.649 nan 8.190 nan 0.000 0.431 122 A N 6.029 128.509 122.820 -0.567 0.000 1.842 122 A HA 0.073 4.393 4.320 0.000 0.000 0.217 122 A C 0.863 178.387 177.584 -0.099 0.000 1.206 122 A CA 2.410 54.007 52.037 -0.733 0.000 0.630 122 A CB -0.649 17.858 19.000 -0.821 0.000 0.839 122 A HN 1.765 nan 8.150 nan 0.000 0.447 123 Y N -6.336 113.797 120.300 -0.279 0.000 2.689 123 Y HA 0.644 5.194 4.550 0.000 0.000 0.333 123 Y C -1.555 174.225 175.900 -0.200 0.000 1.190 123 Y CA -2.315 55.736 58.100 -0.080 0.000 1.063 123 Y CB 0.446 38.898 38.460 -0.013 0.000 1.294 123 Y HN 0.161 nan 8.280 nan 0.000 0.466 124 W N 1.480 122.904 121.300 0.206 0.000 2.739 124 W HA 0.734 5.395 4.660 0.000 0.000 0.331 124 W C -0.849 175.956 176.519 0.476 0.000 1.049 124 W CA -0.452 57.013 57.345 0.199 0.000 1.234 124 W CB 2.342 31.911 29.460 0.182 0.000 1.404 124 W HN 0.792 nan 8.180 nan 0.000 0.477 125 S N 1.240 117.320 115.700 0.634 0.000 2.704 125 S HA 1.002 5.472 4.470 0.000 0.000 0.296 125 S C -0.755 173.971 174.600 0.210 0.000 1.138 125 S CA -0.811 57.749 58.200 0.600 0.000 0.875 125 S CB 2.346 65.826 63.200 0.465 0.000 1.151 125 S HN 1.178 nan 8.310 nan 0.000 0.500 126 A N 0.550 123.332 122.820 -0.063 0.000 2.590 126 A HA 0.797 5.117 4.320 0.000 0.000 0.294 126 A C -0.621 176.873 177.584 -0.149 0.000 1.046 126 A CA -0.303 51.493 52.037 -0.401 0.000 0.684 126 A CB 0.811 19.030 19.000 -1.301 0.000 1.279 126 A HN 2.027 nan 8.150 nan 0.000 0.415 127 S N -0.300 115.334 115.700 -0.110 0.000 2.599 127 S HA 0.931 5.401 4.470 0.000 0.000 0.294 127 S C -0.322 174.250 174.600 -0.048 0.000 1.094 127 S CA -0.069 58.139 58.200 0.015 0.000 0.931 127 S CB 1.360 64.599 63.200 0.064 0.000 1.093 127 S HN 2.317 nan 8.310 nan 0.000 0.488 128 V N -3.045 116.872 119.914 0.005 0.000 3.159 128 V HA 0.798 4.918 4.120 0.000 0.000 0.308 128 V C -3.123 172.968 176.094 -0.005 0.000 1.190 128 V CA -2.881 59.395 62.300 -0.040 0.000 1.037 128 V CB 1.466 33.226 31.823 -0.105 0.000 1.060 128 V HN 0.799 nan 8.190 nan 0.000 0.437 129 P HA 0.162 nan 4.420 nan 0.000 0.266 129 P C 0.152 177.443 177.300 -0.014 0.000 1.195 129 P CA 0.716 63.809 63.100 -0.012 0.000 0.768 129 P CB 0.395 32.086 31.700 -0.014 0.000 0.838 130 A N 2.951 125.764 122.820 -0.012 0.000 2.587 130 A HA 0.317 4.637 4.320 0.000 0.000 0.233 130 A C 1.625 179.188 177.584 -0.034 0.000 1.049 130 A CA 0.955 52.978 52.037 -0.023 0.000 0.754 130 A CB -1.462 17.525 19.000 -0.022 0.000 0.977 130 A HN 0.929 nan 8.150 nan 0.000 0.509 131 G N 0.907 109.672 108.800 -0.059 0.000 2.184 131 G HA2 -0.140 3.820 3.960 0.000 0.000 0.264 131 G HA3 -0.140 3.820 3.960 0.000 0.000 0.264 131 G C 0.584 175.430 174.900 -0.091 0.000 0.975 131 G CA 1.412 46.477 45.100 -0.059 0.000 0.642 131 G HN 2.420 nan 8.290 nan 0.000 0.536 132 T N -2.369 112.100 114.554 -0.142 0.000 2.883 132 T HA 0.837 5.187 4.350 0.000 0.000 0.284 132 T C -0.278 174.212 174.700 -0.350 0.000 1.041 132 T CA -0.912 61.117 62.100 -0.118 0.000 1.007 132 T CB 2.422 71.278 68.868 -0.020 0.000 1.220 132 T HN 0.408 nan 8.240 nan 0.000 0.552 133 F N -0.163 119.797 119.950 0.016 0.000 2.639 133 F HA 0.668 5.195 4.527 0.000 0.000 0.339 133 F C -2.257 173.378 175.800 -0.276 0.000 1.071 133 F CA -2.485 55.430 58.000 -0.140 0.000 0.994 133 F CB 1.081 40.095 39.000 0.023 0.000 1.341 133 F HN 0.385 nan 8.300 nan 0.000 0.498 134 P HA 0.101 nan 4.420 nan 0.000 0.269 134 P C -0.600 176.723 177.300 0.039 0.000 1.211 134 P CA 0.406 63.366 63.100 -0.234 0.000 0.781 134 P CB 0.531 31.994 31.700 -0.395 0.000 0.877 135 T N -0.875 113.706 114.554 0.045 0.000 2.812 135 T HA 0.242 4.592 4.350 0.000 0.000 0.294 135 T C 1.183 175.967 174.700 0.140 0.000 1.159 135 T CA -0.214 61.946 62.100 0.101 0.000 1.008 135 T CB 0.667 69.559 68.868 0.041 0.000 1.289 135 T HN 0.281 nan 8.240 nan 0.000 0.514 136 S N 0.623 116.390 115.700 0.112 0.000 2.440 136 S HA -0.057 4.413 4.470 0.000 0.000 0.238 136 S C 1.982 176.633 174.600 0.085 0.000 1.010 136 S CA 0.960 59.223 58.200 0.105 0.000 0.972 136 S CB -0.442 62.793 63.200 0.059 0.000 0.774 136 S HN 0.764 nan 8.310 nan 0.000 0.501 137 A N 1.268 124.120 122.820 0.053 0.000 2.206 137 A HA 0.238 4.558 4.320 0.000 0.000 0.211 137 A C 1.111 178.700 177.584 0.009 0.000 1.158 137 A CA 0.345 52.398 52.037 0.026 0.000 0.761 137 A CB -0.534 18.470 19.000 0.006 0.000 0.801 137 A HN 0.443 nan 8.150 nan 0.000 0.473 138 T N 0.700 115.261 114.554 0.013 0.000 2.913 138 T HA 0.483 4.833 4.350 0.000 0.000 0.287 138 T C -0.257 174.437 174.700 -0.010 0.000 1.008 138 T CA 0.170 62.219 62.100 -0.085 0.000 1.067 138 T CB 1.287 70.003 68.868 -0.254 0.000 0.996 138 T HN 0.111 nan 8.240 nan 0.000 0.513 139 T N 2.592 117.079 114.554 -0.112 0.000 3.031 139 T HA 0.453 4.803 4.350 0.000 0.000 0.305 139 T C -0.828 173.835 174.700 -0.062 0.000 0.985 139 T CA -0.496 61.620 62.100 0.027 0.000 1.008 139 T CB 0.324 69.230 68.868 0.063 0.000 1.005 139 T HN 0.341 nan 8.240 nan 0.000 0.444 140 F N 3.111 123.140 119.950 0.132 0.000 2.384 140 F HA 0.464 4.991 4.527 0.000 0.000 0.338 140 F C 1.107 177.122 175.800 0.358 0.000 1.103 140 F CA -0.560 57.571 58.000 0.218 0.000 1.157 140 F CB 0.968 40.126 39.000 0.264 0.000 1.167 140 F HN 0.371 nan 8.300 nan 0.000 0.529 141 N N 3.645 122.603 118.700 0.431 0.000 2.269 141 N HA 0.384 5.124 4.740 0.000 0.000 0.304 141 N C -2.939 172.541 175.510 -0.051 0.000 1.072 141 N CA -1.495 51.687 53.050 0.220 0.000 0.802 141 N CB 2.339 40.855 38.487 0.048 0.000 1.348 141 N HN 0.191 nan 8.380 nan 0.000 0.484 142 P HA 0.233 nan 4.420 nan 0.000 0.282 142 P C -0.761 176.081 177.300 -0.763 0.000 1.249 142 P CA -0.350 62.107 63.100 -1.072 0.000 0.806 142 P CB 1.356 32.182 31.700 -1.457 0.000 0.984 143 V N 3.428 122.779 119.914 -0.937 0.000 2.376 143 V HA 0.227 4.347 4.120 0.000 0.000 0.287 143 V C 0.345 176.053 176.094 -0.643 0.000 1.015 143 V CA -0.679 61.145 62.300 -0.793 0.000 0.834 143 V CB 0.823 31.931 31.823 -1.191 0.000 1.001 143 V HN 0.507 nan 8.190 nan 0.000 0.428 144 N N 2.451 120.899 118.700 -0.420 0.000 2.399 144 N HA 0.322 5.062 4.740 0.000 0.000 0.250 144 N C -0.633 174.789 175.510 -0.147 0.000 1.272 144 N CA -0.141 52.767 53.050 -0.236 0.000 0.928 144 N CB 0.371 38.787 38.487 -0.118 0.000 1.158 144 N HN 0.502 nan 8.380 nan 0.000 0.463 145 Y N 0.681 121.013 120.300 0.054 0.000 2.320 145 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 145 Y C -1.495 174.451 175.900 0.076 0.000 1.190 145 Y CA -1.745 56.393 58.100 0.063 0.000 1.215 145 Y CB 0.448 38.969 38.460 0.102 0.000 1.221 145 Y HN 0.411 nan 8.280 nan 0.000 0.486 146 P HA 0.032 nan 4.420 nan 0.000 0.266 146 P C 0.520 177.902 177.300 0.137 0.000 1.193 146 P CA 1.205 64.387 63.100 0.136 0.000 0.770 146 P CB 0.572 32.326 31.700 0.090 0.000 0.836 147 G N 1.786 110.651 108.800 0.109 0.000 2.141 147 G HA2 -0.347 3.613 3.960 0.000 0.000 0.242 147 G HA3 -0.347 3.613 3.960 0.000 0.000 0.242 147 G C 0.526 175.479 174.900 0.088 0.000 0.982 147 G CA 0.184 45.323 45.100 0.065 0.000 0.662 147 G HN 0.501 nan 8.290 nan 0.000 0.527 148 F N 2.215 122.198 119.950 0.054 0.000 2.087 148 F HA -0.181 4.346 4.527 0.000 0.000 0.299 148 F C 2.870 178.721 175.800 0.084 0.000 1.100 148 F CA 3.253 61.329 58.000 0.126 0.000 1.226 148 F CB -0.179 38.905 39.000 0.140 0.000 0.983 148 F HN 0.348 nan 8.300 nan 0.000 0.479 149 T N -3.131 111.621 114.554 0.330 0.000 2.995 149 T HA -0.085 4.265 4.350 0.000 0.000 0.269 149 T C 2.009 176.695 174.700 -0.023 0.000 1.091 149 T CA 1.074 63.289 62.100 0.191 0.000 1.128 149 T CB -0.621 68.362 68.868 0.192 0.000 0.891 149 T HN 0.241 nan 8.240 nan 0.000 0.492 150 S N 1.366 117.022 115.700 -0.074 0.000 2.399 150 S HA 0.043 4.513 4.470 0.000 0.000 0.231 150 S C 1.965 176.391 174.600 -0.291 0.000 1.022 150 S CA 1.132 59.249 58.200 -0.139 0.000 0.983 150 S CB -0.279 62.848 63.200 -0.121 0.000 0.803 150 S HN 0.398 nan 8.310 nan 0.000 0.480 151 M N -0.690 118.583 119.600 -0.546 0.000 2.552 151 M HA 0.284 4.764 4.480 0.000 0.000 0.264 151 M C 0.708 176.325 176.300 -1.139 0.000 1.159 151 M CA 1.068 55.744 55.300 -1.040 0.000 1.176 151 M CB -0.687 30.862 32.600 -1.752 0.000 1.327 151 M HN 0.298 nan 8.290 nan 0.000 0.481 152 F N 0.376 120.084 119.950 -0.403 0.000 2.683 152 F HA 0.475 5.002 4.527 0.000 0.000 0.306 152 F C 1.391 177.116 175.800 -0.124 0.000 1.102 152 F CA -0.002 57.781 58.000 -0.361 0.000 1.244 152 F CB 0.054 38.603 39.000 -0.752 0.000 1.029 152 F HN 0.308 nan 8.300 nan 0.000 0.545 153 G N 1.325 110.149 108.800 0.040 0.000 2.698 153 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 153 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 153 G C 0.547 175.550 174.900 0.171 0.000 1.352 153 G CA 0.053 45.209 45.100 0.093 0.000 0.879 153 G HN 0.350 nan 8.290 nan 0.000 0.567 154 T N -3.300 111.333 114.554 0.132 0.000 3.091 154 T HA 0.559 4.909 4.350 0.000 0.000 0.277 154 T C 0.654 175.424 174.700 0.116 0.000 0.996 154 T CA 1.163 63.343 62.100 0.133 0.000 0.897 154 T CB 0.657 69.579 68.868 0.090 0.000 1.109 154 T HN 0.836 nan 8.240 nan 0.000 0.534 155 T N 1.737 116.363 114.554 0.119 0.000 2.924 155 T HA 0.460 4.810 4.350 0.000 0.000 0.291 155 T C 1.116 175.891 174.700 0.125 0.000 1.045 155 T CA -0.270 61.891 62.100 0.102 0.000 1.015 155 T CB 1.881 70.797 68.868 0.081 0.000 1.103 155 T HN 0.204 nan 8.240 nan 0.000 0.496 156 S N -0.059 115.708 115.700 0.111 0.000 2.607 156 S HA -0.032 4.438 4.470 0.000 0.000 0.224 156 S C 1.319 175.986 174.600 0.111 0.000 0.969 156 S CA 0.700 58.973 58.200 0.122 0.000 0.927 156 S CB -0.559 62.706 63.200 0.107 0.000 0.772 156 S HN 0.823 nan 8.310 nan 0.000 0.533 157 T N -1.855 112.757 114.554 0.096 0.000 3.228 157 T HA 0.375 4.725 4.350 0.000 0.000 0.278 157 T C 0.487 175.237 174.700 0.084 0.000 1.014 157 T CA -0.164 61.988 62.100 0.086 0.000 0.904 157 T CB 0.037 68.947 68.868 0.069 0.000 1.110 157 T HN 0.264 nan 8.240 nan 0.000 0.541 158 S N 0.319 116.078 115.700 0.098 0.000 2.749 158 S HA 0.341 4.811 4.470 0.000 0.000 0.246 158 S C 1.426 176.094 174.600 0.113 0.000 1.023 158 S CA -0.735 57.519 58.200 0.089 0.000 1.012 158 S CB 0.442 63.691 63.200 0.081 0.000 0.942 158 S HN 0.211 nan 8.310 nan 0.000 0.531 159 R N 2.755 123.336 120.500 0.134 0.000 2.081 159 R HA -0.009 4.331 4.340 0.000 0.000 0.235 159 R C 2.024 178.447 176.300 0.205 0.000 1.131 159 R CA 1.624 57.828 56.100 0.174 0.000 0.960 159 R CB -0.333 30.037 30.300 0.117 0.000 0.856 159 R HN 0.492 nan 8.270 nan 0.000 0.436 160 S N -0.176 115.610 115.700 0.143 0.000 2.685 160 S HA 0.098 4.568 4.470 0.000 0.000 0.240 160 S C 0.292 174.942 174.600 0.083 0.000 0.967 160 S CA -0.198 58.080 58.200 0.130 0.000 1.009 160 S CB 0.227 63.497 63.200 0.116 0.000 0.776 160 S HN 0.071 nan 8.310 nan 0.000 0.467 161 D N 1.267 121.705 120.400 0.062 0.000 2.271 161 D HA 0.086 4.726 4.640 0.000 0.000 0.206 161 D C 1.920 178.217 176.300 -0.006 0.000 0.967 161 D CA 0.779 54.794 54.000 0.025 0.000 0.867 161 D CB 0.077 40.888 40.800 0.018 0.000 0.960 161 D HN 0.374 nan 8.370 nan 0.000 0.509 162 Q N -0.320 119.456 119.800 -0.040 0.000 2.304 162 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 162 Q C 0.127 176.097 176.000 -0.051 0.000 0.936 162 Q CA 0.337 56.090 55.803 -0.084 0.000 0.878 162 Q CB 0.915 29.530 28.738 -0.205 0.000 0.983 162 Q HN 0.179 nan 8.270 nan 0.000 0.516 163 V N -1.621 118.272 119.914 -0.035 0.000 2.914 163 V HA 0.657 4.778 4.120 0.000 0.000 0.314 163 V C 0.326 176.504 176.094 0.140 0.000 1.084 163 V CA -0.007 62.323 62.300 0.049 0.000 0.963 163 V CB 1.808 33.633 31.823 0.003 0.000 1.025 163 V HN 0.157 nan 8.190 nan 0.000 0.432 164 S N 0.879 116.672 115.700 0.155 0.000 2.497 164 S HA 0.399 4.869 4.470 0.000 0.000 0.218 164 S C 0.659 175.384 174.600 0.208 0.000 1.023 164 S CA 0.499 58.789 58.200 0.152 0.000 0.913 164 S CB -0.200 63.050 63.200 0.083 0.000 0.800 164 S HN 1.879 nan 8.310 nan 0.000 0.505 165 S N 0.061 115.919 115.700 0.264 0.000 2.636 165 S HA 0.788 5.258 4.470 0.000 0.000 0.268 165 S C -1.139 173.731 174.600 0.450 0.000 1.159 165 S CA -0.938 57.450 58.200 0.312 0.000 0.815 165 S CB 1.016 64.257 63.200 0.069 0.000 1.130 165 S HN 1.012 nan 8.310 nan 0.000 0.471 166 F N -1.685 118.434 119.950 0.281 0.000 2.817 166 F HA 0.888 5.415 4.527 0.000 0.000 0.317 166 F C -1.486 174.367 175.800 0.088 0.000 1.168 166 F CA -1.195 56.902 58.000 0.162 0.000 0.911 166 F CB 1.198 40.111 39.000 -0.147 0.000 1.337 166 F HN 1.004 nan 8.300 nan 0.000 0.464 167 R N 0.818 121.227 120.500 -0.152 0.000 2.561 167 R HA 0.484 4.824 4.340 0.000 0.000 0.266 167 R C -2.478 173.818 176.300 -0.006 0.000 1.091 167 R CA -0.900 55.077 56.100 -0.205 0.000 0.927 167 R CB 1.297 31.271 30.300 -0.543 0.000 1.240 167 R HN 0.814 nan 8.270 nan 0.000 0.449 168 Y N 1.063 121.401 120.300 0.064 0.000 2.309 168 Y HA 0.384 4.934 4.550 0.000 0.000 0.327 168 Y C 1.210 177.199 175.900 0.148 0.000 1.172 168 Y CA 0.570 58.725 58.100 0.092 0.000 1.280 168 Y CB 1.917 40.439 38.460 0.103 0.000 1.234 168 Y HN 0.915 nan 8.280 nan 0.000 0.512 169 A N 1.598 124.574 122.820 0.261 0.000 1.993 169 A HA 0.254 4.574 4.320 0.000 0.000 0.207 169 A C 0.358 178.052 177.584 0.184 0.000 1.224 169 A CA 0.819 52.996 52.037 0.233 0.000 0.749 169 A CB -0.042 19.035 19.000 0.129 0.000 0.884 169 A HN 0.591 nan 8.150 nan 0.000 0.467 170 S N -1.990 113.821 115.700 0.185 0.000 2.588 170 S HA 0.717 5.187 4.470 0.000 0.000 0.269 170 S C -0.948 173.784 174.600 0.220 0.000 1.157 170 S CA -0.514 57.758 58.200 0.120 0.000 0.824 170 S CB 1.249 64.429 63.200 -0.033 0.000 1.126 170 S HN 0.401 nan 8.310 nan 0.000 0.464 171 M N 2.456 122.144 119.600 0.148 0.000 2.234 171 M HA 0.472 4.952 4.480 0.000 0.000 0.267 171 M C -2.154 174.226 176.300 0.134 0.000 1.022 171 M CA -0.201 55.211 55.300 0.187 0.000 0.993 171 M CB 1.481 34.127 32.600 0.076 0.000 1.836 171 M HN 0.854 nan 8.290 nan 0.000 0.479 172 N N 2.401 121.259 118.700 0.264 0.000 2.262 172 N HA 0.751 5.491 4.740 0.000 0.000 0.295 172 N C -1.931 173.829 175.510 0.416 0.000 1.161 172 N CA -0.527 52.651 53.050 0.212 0.000 0.767 172 N CB 3.215 41.803 38.487 0.167 0.000 1.499 172 N HN 0.455 nan 8.380 nan 0.000 0.476 173 V N -0.387 119.621 119.914 0.156 0.000 2.971 173 V HA 0.895 5.015 4.120 0.000 0.000 0.309 173 V C -0.853 175.338 176.094 0.161 0.000 1.130 173 V CA -0.357 62.061 62.300 0.197 0.000 0.964 173 V CB 1.961 33.793 31.823 0.014 0.000 1.029 173 V HN 0.774 nan 8.190 nan 0.000 0.427 174 G N 4.937 113.898 108.800 0.269 0.000 2.667 174 G HA2 0.732 4.692 3.960 0.000 0.000 0.298 174 G HA3 0.732 4.692 3.960 0.000 0.000 0.298 174 G C -1.726 173.068 174.900 -0.178 0.000 1.377 174 G CA -0.560 44.620 45.100 0.133 0.000 0.964 174 G HN 0.758 nan 8.290 nan 0.000 0.493 175 I N 1.286 121.585 120.570 -0.451 0.000 2.439 175 I HA 0.278 4.448 4.170 0.000 0.000 0.285 175 I C -1.304 174.470 176.117 -0.572 0.000 1.021 175 I CA -0.723 60.373 61.300 -0.339 0.000 1.091 175 I CB 1.931 39.810 38.000 -0.201 0.000 1.242 175 I HN 0.417 nan 8.210 nan 0.000 0.439 176 Y N 6.578 126.857 120.300 -0.034 0.000 2.402 176 Y HA 0.390 4.940 4.550 0.000 0.000 0.332 176 Y C -2.344 173.501 175.900 -0.091 0.000 0.960 176 Y CA -2.911 55.150 58.100 -0.065 0.000 1.228 176 Y CB 0.912 39.361 38.460 -0.019 0.000 1.120 176 Y HN 0.344 nan 8.280 nan 0.000 0.491 177 P HA 0.003 nan 4.420 nan 0.000 0.267 177 P C 0.714 178.035 177.300 0.035 0.000 1.205 177 P CA 0.339 63.357 63.100 -0.137 0.000 0.765 177 P CB 0.826 32.256 31.700 -0.449 0.000 0.828 178 T N -1.754 112.876 114.554 0.127 0.000 3.040 178 T HA 0.138 4.488 4.350 0.000 0.000 0.250 178 T C 0.736 175.519 174.700 0.138 0.000 1.058 178 T CA -0.067 62.102 62.100 0.115 0.000 0.988 178 T CB -0.169 68.765 68.868 0.109 0.000 0.993 178 T HN 0.159 nan 8.240 nan 0.000 0.519 179 S N 3.551 119.375 115.700 0.207 0.000 2.579 179 S HA 0.353 4.823 4.470 0.000 0.000 0.275 179 S C 0.512 175.233 174.600 0.201 0.000 1.345 179 S CA -0.739 57.604 58.200 0.239 0.000 1.031 179 S CB 0.276 63.712 63.200 0.393 0.000 0.892 179 S HN 0.832 nan 8.310 nan 0.000 0.529 180 N N 1.061 119.882 118.700 0.202 0.000 2.408 180 N HA 0.149 4.889 4.740 0.000 0.000 0.260 180 N C 0.333 176.022 175.510 0.297 0.000 1.242 180 N CA -0.685 52.473 53.050 0.180 0.000 0.959 180 N CB 0.118 38.681 38.487 0.127 0.000 1.201 180 N HN 0.274 nan 8.380 nan 0.000 0.511 181 L N -0.619 120.758 121.223 0.257 0.000 2.622 181 L HA 0.054 4.394 4.340 0.000 0.000 0.233 181 L C 1.282 178.314 176.870 0.271 0.000 1.156 181 L CA 1.170 56.235 54.840 0.374 0.000 0.866 181 L CB -1.819 40.385 42.059 0.243 0.000 0.980 181 L HN 0.888 nan 8.230 nan 0.000 0.448 182 M N -2.519 117.169 119.600 0.147 0.000 2.296 182 M HA 0.103 4.583 4.480 0.000 0.000 0.291 182 M C 1.533 177.802 176.300 -0.052 0.000 1.013 182 M CA 0.382 55.684 55.300 0.005 0.000 1.089 182 M CB -0.061 32.548 32.600 0.015 0.000 1.677 182 M HN 0.113 nan 8.290 nan 0.000 0.584 183 Q N 1.396 121.221 119.800 0.043 0.000 2.398 183 Q HA 0.202 4.542 4.340 0.000 0.000 0.204 183 Q C 0.387 176.392 176.000 0.007 0.000 0.932 183 Q CA 0.059 55.877 55.803 0.025 0.000 0.916 183 Q CB -0.466 28.320 28.738 0.080 0.000 1.024 183 Q HN 0.634 nan 8.270 nan 0.000 0.504 184 F N 0.550 120.528 119.950 0.047 0.000 2.380 184 F HA 0.818 5.345 4.527 0.000 0.000 0.319 184 F C -0.402 175.403 175.800 0.007 0.000 1.113 184 F CA -0.850 57.166 58.000 0.025 0.000 1.056 184 F CB 1.039 40.140 39.000 0.169 0.000 1.289 184 F HN -0.007 nan 8.300 nan 0.000 0.515 185 A N 0.742 123.495 122.820 -0.112 0.000 2.599 185 A HA 0.748 5.068 4.320 0.000 0.000 0.294 185 A C -0.343 177.281 177.584 0.066 0.000 1.055 185 A CA -0.160 51.779 52.037 -0.164 0.000 0.683 185 A CB 0.624 19.499 19.000 -0.209 0.000 1.278 185 A HN 2.560 nan 8.150 nan 0.000 0.412 186 G N -0.473 108.394 108.800 0.112 0.000 2.362 186 G HA2 0.587 4.547 3.960 0.000 0.000 0.517 186 G HA3 0.587 4.547 3.960 0.000 0.000 0.517 186 G C -0.174 174.828 174.900 0.170 0.000 1.256 186 G CA 0.280 45.432 45.100 0.086 0.000 1.027 186 G HN 2.657 nan 8.290 nan 0.000 0.491 187 S N -1.379 114.381 115.700 0.101 0.000 2.595 187 S HA 0.845 5.315 4.470 0.000 0.000 0.281 187 S C -0.730 173.919 174.600 0.082 0.000 1.117 187 S CA -0.759 57.496 58.200 0.092 0.000 0.873 187 S CB 2.118 65.333 63.200 0.025 0.000 1.108 187 S HN 1.131 nan 8.310 nan 0.000 0.477 188 I N 1.682 122.297 120.570 0.075 0.000 2.433 188 I HA 0.465 4.636 4.170 0.000 0.000 0.292 188 I C -0.661 175.521 176.117 0.107 0.000 1.001 188 I CA -0.392 60.952 61.300 0.073 0.000 1.119 188 I CB 2.395 40.455 38.000 0.099 0.000 1.289 188 I HN 0.691 nan 8.210 nan 0.000 0.438 189 T N 5.322 119.955 114.554 0.133 0.000 2.848 189 T HA 0.573 4.923 4.350 0.000 0.000 0.285 189 T C -0.552 174.356 174.700 0.347 0.000 0.995 189 T CA -0.514 61.734 62.100 0.247 0.000 0.970 189 T CB 2.100 71.131 68.868 0.271 0.000 0.976 189 T HN 0.160 nan 8.240 nan 0.000 0.441 190 V N 3.826 124.001 119.914 0.434 0.000 2.604 190 V HA 0.840 4.960 4.120 0.000 0.000 0.305 190 V C -1.015 175.366 176.094 0.478 0.000 1.043 190 V CA -0.945 61.546 62.300 0.318 0.000 0.888 190 V CB 1.549 33.465 31.823 0.155 0.000 0.995 190 V HN 1.034 nan 8.190 nan 0.000 0.429 191 W N 2.997 124.342 121.300 0.075 0.000 3.075 191 W HA 0.835 5.495 4.660 0.000 0.000 0.334 191 W C -1.454 175.099 176.519 0.057 0.000 1.243 191 W CA -1.145 56.241 57.345 0.069 0.000 1.170 191 W CB 1.444 30.951 29.460 0.079 0.000 1.452 191 W HN 0.314 nan 8.180 nan 0.000 0.572 192 K N 1.533 122.088 120.400 0.258 0.000 2.270 192 K HA 0.699 5.019 4.320 0.000 0.000 0.255 192 K C -1.455 175.233 176.600 0.147 0.000 0.936 192 K CA -0.597 55.754 56.287 0.106 0.000 0.809 192 K CB 1.974 34.517 32.500 0.072 0.000 1.131 192 K HN 0.542 nan 8.250 nan 0.000 0.427 193 C N 3.105 122.456 119.300 0.086 0.000 2.408 193 C HA 0.398 4.858 4.460 0.000 0.000 0.321 193 C C -2.121 172.923 174.990 0.091 0.000 1.245 193 C CA -1.632 57.454 59.018 0.114 0.000 1.523 193 C CB 1.419 29.230 27.740 0.119 0.000 2.178 193 C HN 0.657 nan 8.230 nan 0.000 0.488 194 P HA 0.072 nan 4.420 nan 0.000 0.232 194 P C -0.280 177.065 177.300 0.075 0.000 1.738 194 P CA 0.339 63.483 63.100 0.072 0.000 0.948 194 P CB -0.266 31.464 31.700 0.051 0.000 1.943 195 V N 2.829 122.816 119.914 0.122 0.000 2.470 195 V HA 0.117 4.237 4.120 0.000 0.000 0.276 195 V C 0.869 177.049 176.094 0.144 0.000 1.040 195 V CA 0.274 62.629 62.300 0.091 0.000 1.008 195 V CB 0.318 32.253 31.823 0.185 0.000 0.990 195 V HN 0.223 nan 8.190 nan 0.000 0.477 196 K N 4.235 124.580 120.400 -0.092 0.000 2.318 196 K HA 0.547 4.867 4.320 0.000 0.000 0.249 196 K C -0.932 175.383 176.600 -0.475 0.000 0.942 196 K CA -1.079 55.127 56.287 -0.136 0.000 0.808 196 K CB 2.882 35.359 32.500 -0.038 0.000 1.189 196 K HN 0.477 nan 8.250 nan 0.000 0.428 197 L N 1.595 122.485 121.223 -0.554 0.000 2.282 197 L HA 0.212 4.552 4.340 0.000 0.000 0.287 197 L C 0.350 177.094 176.870 -0.209 0.000 1.075 197 L CA 0.495 55.024 54.840 -0.517 0.000 0.839 197 L CB 0.728 42.512 42.059 -0.457 0.000 1.219 197 L HN 0.675 nan 8.230 nan 0.000 0.434 198 S N 2.622 118.225 115.700 -0.162 0.000 2.638 198 S HA 0.791 5.261 4.470 0.000 0.000 0.256 198 S C -0.120 174.483 174.600 0.005 0.000 1.089 198 S CA 0.209 58.373 58.200 -0.060 0.000 1.020 198 S CB 0.945 64.104 63.200 -0.069 0.000 1.252 198 S HN 0.821 nan 8.310 nan 0.000 0.542 199 T N -1.184 113.369 114.554 -0.001 0.000 2.923 199 T HA 0.670 5.020 4.350 0.000 0.000 0.311 199 T C -1.246 173.449 174.700 -0.008 0.000 1.183 199 T CA -0.654 61.449 62.100 0.005 0.000 1.020 199 T CB 1.072 69.933 68.868 -0.011 0.000 1.165 199 T HN 0.565 nan 8.240 nan 0.000 0.482 200 V N 1.792 121.708 119.914 0.002 0.000 2.769 200 V HA 0.759 4.879 4.120 0.000 0.000 0.312 200 V C -1.065 175.016 176.094 -0.022 0.000 1.061 200 V CA -0.702 61.620 62.300 0.037 0.000 0.931 200 V CB 1.806 33.703 31.823 0.124 0.000 1.010 200 V HN 1.202 nan 8.190 nan 0.000 0.433 201 Q N 5.644 125.437 119.800 -0.012 0.000 2.327 201 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 201 Q C -1.828 174.160 176.000 -0.021 0.000 1.022 201 Q CA -0.622 55.108 55.803 -0.123 0.000 0.773 201 Q CB 1.666 30.355 28.738 -0.081 0.000 1.251 201 Q HN 0.766 nan 8.270 nan 0.000 0.457 202 F N 1.673 121.608 119.950 -0.024 0.000 2.613 202 F HA 0.805 5.332 4.527 0.000 0.000 0.310 202 F C -2.876 172.913 175.800 -0.017 0.000 1.085 202 F CA -2.660 55.328 58.000 -0.020 0.000 0.945 202 F CB 1.205 40.193 39.000 -0.020 0.000 1.298 202 F HN 0.294 nan 8.300 nan 0.000 0.455 203 P HA 0.390 nan 4.420 nan 0.000 0.282 203 P C -1.243 176.176 177.300 0.198 0.000 1.249 203 P CA -0.373 62.790 63.100 0.105 0.000 0.806 203 P CB 2.463 34.208 31.700 0.073 0.000 0.984 204 V N 1.779 121.766 119.914 0.122 0.000 2.656 204 V HA 0.448 4.568 4.120 0.000 0.000 0.307 204 V C 0.716 176.850 176.094 0.066 0.000 1.051 204 V CA -0.828 61.551 62.300 0.130 0.000 0.893 204 V CB 1.760 33.662 31.823 0.132 0.000 0.999 204 V HN 0.660 nan 8.190 nan 0.000 0.426 205 A N 3.119 125.972 122.820 0.054 0.000 3.074 205 A HA 0.477 4.797 4.320 0.000 0.000 0.251 205 A C 0.914 178.514 177.584 0.027 0.000 1.695 205 A CA 0.007 52.064 52.037 0.033 0.000 1.343 205 A CB -0.915 18.101 19.000 0.026 0.000 1.078 205 A HN 0.933 nan 8.150 nan 0.000 0.644 206 T N -2.061 112.509 114.554 0.026 0.000 2.771 206 T HA 0.470 4.820 4.350 0.000 0.000 0.290 206 T C -0.465 174.243 174.700 0.014 0.000 1.005 206 T CA -0.450 61.661 62.100 0.020 0.000 0.944 206 T CB 0.994 69.872 68.868 0.018 0.000 1.147 206 T HN 0.259 nan 8.240 nan 0.000 0.534 207 D N 1.441 121.848 120.400 0.011 0.000 2.505 207 D HA 0.451 5.091 4.640 0.000 0.000 0.250 207 D C -1.942 174.362 176.300 0.005 0.000 1.164 207 D CA -1.459 52.545 54.000 0.008 0.000 0.870 207 D CB 0.673 41.478 40.800 0.007 0.000 1.160 207 D HN 0.512 nan 8.370 nan 0.000 0.549 208 P HA 0.416 nan 4.420 nan 0.000 0.274 208 P C -0.584 176.718 177.300 0.004 0.000 1.256 208 P CA -0.715 62.387 63.100 0.003 0.000 0.795 208 P CB 0.507 32.207 31.700 0.001 0.000 1.038 209 A N 0.647 123.470 122.820 0.005 0.000 2.540 209 A HA 0.355 4.675 4.320 0.000 0.000 0.239 209 A C 0.520 178.105 177.584 0.001 0.000 1.061 209 A CA 0.584 52.625 52.037 0.007 0.000 0.758 209 A CB -0.537 18.468 19.000 0.008 0.000 0.991 209 A HN 0.606 nan 8.150 nan 0.000 0.502 210 T N 0.660 115.215 114.554 0.002 0.000 2.901 210 T HA 0.591 4.941 4.350 0.000 0.000 0.293 210 T C -0.353 174.330 174.700 -0.028 0.000 1.084 210 T CA -0.265 61.828 62.100 -0.013 0.000 1.008 210 T CB 1.496 70.358 68.868 -0.010 0.000 1.170 210 T HN 0.739 nan 8.240 nan 0.000 0.509 211 S N 0.936 116.599 115.700 -0.061 0.000 2.482 211 S HA 0.711 5.181 4.470 0.000 0.000 0.303 211 S C -0.590 173.894 174.600 -0.194 0.000 1.091 211 S CA -0.472 57.662 58.200 -0.110 0.000 1.057 211 S CB 1.144 64.286 63.200 -0.097 0.000 1.031 211 S HN 0.613 nan 8.310 nan 0.000 0.485 212 S N 3.277 118.755 115.700 -0.371 0.000 2.638 212 S HA 0.707 5.177 4.470 0.000 0.000 0.298 212 S C -1.344 172.909 174.600 -0.578 0.000 1.111 212 S CA -0.676 57.207 58.200 -0.529 0.000 1.027 212 S CB 1.013 63.732 63.200 -0.802 0.000 1.064 212 S HN 0.675 nan 8.310 nan 0.000 0.525 213 L N 3.968 124.946 121.223 -0.408 0.000 2.555 213 L HA 0.577 4.917 4.340 0.000 0.000 0.264 213 L C -1.327 175.399 176.870 -0.240 0.000 0.972 213 L CA -0.471 54.195 54.840 -0.289 0.000 0.876 213 L CB 1.052 42.995 42.059 -0.194 0.000 1.216 213 L HN 0.604 nan 8.230 nan 0.000 0.415 214 V N -0.118 119.683 119.914 -0.188 0.000 3.102 214 V HA 0.614 4.734 4.120 0.000 0.000 0.312 214 V C 0.023 176.058 176.094 -0.100 0.000 1.135 214 V CA -1.095 61.110 62.300 -0.158 0.000 1.022 214 V CB 1.823 33.625 31.823 -0.035 0.000 1.056 214 V HN 0.616 nan 8.190 nan 0.000 0.436 215 H N 0.719 119.780 119.070 -0.014 0.000 2.852 215 H HA 0.534 5.090 4.556 0.000 0.000 0.362 215 H C 0.105 175.400 175.328 -0.056 0.000 1.122 215 H CA 1.108 57.133 56.048 -0.039 0.000 1.419 215 H CB 1.218 30.958 29.762 -0.037 0.000 1.401 215 H HN 0.951 nan 8.280 nan 0.000 0.609 216 T N 2.552 117.129 114.554 0.039 0.000 3.295 216 T HA 0.276 4.626 4.350 0.000 0.000 0.331 216 T C -0.707 173.881 174.700 -0.186 0.000 1.142 216 T CA -0.783 61.278 62.100 -0.064 0.000 1.078 216 T CB 0.393 69.239 68.868 -0.036 0.000 1.150 216 T HN 0.348 nan 8.240 nan 0.000 0.465 217 L N 5.121 126.170 121.223 -0.290 0.000 2.361 217 L HA 0.483 4.823 4.340 0.000 0.000 0.278 217 L C 0.565 177.242 176.870 -0.322 0.000 1.113 217 L CA -0.657 53.922 54.840 -0.435 0.000 0.849 217 L CB 0.857 42.573 42.059 -0.571 0.000 1.155 217 L HN 0.520 nan 8.230 nan 0.000 0.452 218 V N 0.223 119.971 119.914 -0.277 0.000 2.472 218 V HA 0.854 4.974 4.120 0.000 0.000 0.290 218 V C 0.847 176.842 176.094 -0.165 0.000 1.037 218 V CA 0.145 62.334 62.300 -0.186 0.000 0.908 218 V CB 1.094 32.841 31.823 -0.128 0.000 0.985 218 V HN 0.982 nan 8.190 nan 0.000 0.454 219 G N 2.572 111.297 108.800 -0.125 0.000 2.176 219 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 219 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 219 G C 0.365 175.223 174.900 -0.068 0.000 0.986 219 G CA 0.255 45.311 45.100 -0.074 0.000 0.643 219 G HN 0.827 nan 8.290 nan 0.000 0.522 220 L N 0.448 121.575 121.223 -0.161 0.000 2.275 220 L HA 0.048 4.388 4.340 0.000 0.000 0.215 220 L C 2.313 179.153 176.870 -0.050 0.000 1.119 220 L CA 1.151 55.883 54.840 -0.180 0.000 0.790 220 L CB -0.248 41.479 42.059 -0.553 0.000 0.919 220 L HN 0.150 nan 8.230 nan 0.000 0.443 221 D N 0.317 120.679 120.400 -0.063 0.000 2.265 221 D HA -0.153 4.487 4.640 0.000 0.000 0.208 221 D C 1.993 178.342 176.300 0.082 0.000 0.977 221 D CA 1.380 55.383 54.000 0.006 0.000 0.871 221 D CB 0.068 40.851 40.800 -0.028 0.000 0.925 221 D HN 0.428 nan 8.370 nan 0.000 0.485 222 G N 0.264 109.131 108.800 0.112 0.000 2.598 222 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 222 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 222 G C 1.656 176.790 174.900 0.391 0.000 1.131 222 G CA 0.030 45.247 45.100 0.196 0.000 0.785 222 G HN 0.220 nan 8.290 nan 0.000 0.539 223 V N 0.879 121.027 119.914 0.390 0.000 3.380 223 V HA 0.104 4.224 4.120 0.000 0.000 0.268 223 V C 2.034 178.476 176.094 0.580 0.000 1.168 223 V CA 0.632 63.267 62.300 0.559 0.000 1.156 223 V CB -0.178 31.934 31.823 0.483 0.000 0.785 223 V HN 0.373 nan 8.190 nan 0.000 0.487 224 L N 0.226 121.612 121.223 0.271 0.000 2.629 224 L HA 0.523 4.863 4.340 0.000 0.000 0.230 224 L C 0.577 176.995 176.870 -0.754 0.000 1.151 224 L CA 0.261 55.079 54.840 -0.037 0.000 0.924 224 L CB -0.361 41.709 42.059 0.019 0.000 1.137 224 L HN 0.362 nan 8.230 nan 0.000 0.457 225 A N -0.715 121.743 122.820 -0.604 0.000 2.608 225 A HA 0.574 4.894 4.320 0.000 0.000 0.292 225 A C -0.927 176.236 177.584 -0.703 0.000 1.066 225 A CA -0.447 51.048 52.037 -0.904 0.000 0.676 225 A CB 1.302 19.990 19.000 -0.520 0.000 1.277 225 A HN -0.205 nan 8.150 nan 0.000 0.413 226 V N 1.747 121.228 119.914 -0.722 0.000 2.508 226 V HA 0.440 4.560 4.120 0.000 0.000 0.281 226 V C 1.395 176.874 176.094 -1.025 0.000 1.041 226 V CA 0.560 62.066 62.300 -1.323 0.000 1.016 226 V CB 0.805 32.238 31.823 -0.650 0.000 0.984 226 V HN 1.255 nan 8.190 nan 0.000 0.478 227 G N 5.964 113.917 108.800 -1.412 0.000 2.491 227 G HA2 0.205 4.165 3.960 0.000 0.000 0.238 227 G HA3 0.205 4.165 3.960 0.000 0.000 0.238 227 G C -1.561 173.185 174.900 -0.257 0.000 1.277 227 G CA -0.662 44.121 45.100 -0.528 0.000 0.851 227 G HN 0.647 nan 8.290 nan 0.000 0.573 228 P HA -0.023 nan 4.420 nan 0.000 0.220 228 P C 0.226 177.509 177.300 -0.029 0.000 1.148 228 P CA 0.870 63.921 63.100 -0.081 0.000 0.803 228 P CB 0.336 32.002 31.700 -0.057 0.000 0.782 229 D N 0.776 121.183 120.400 0.011 0.000 2.411 229 D HA 0.187 4.827 4.640 0.000 0.000 0.225 229 D C 0.082 176.448 176.300 0.110 0.000 1.156 229 D CA 0.156 54.189 54.000 0.055 0.000 0.874 229 D CB -0.077 40.761 40.800 0.064 0.000 1.034 229 D HN 0.316 nan 8.370 nan 0.000 0.502 230 N N 0.181 118.946 118.700 0.109 0.000 2.708 230 N HA 0.432 5.172 4.740 0.000 0.000 0.257 230 N C -1.696 173.937 175.510 0.205 0.000 1.373 230 N CA -0.955 52.209 53.050 0.190 0.000 0.843 230 N CB 1.211 39.786 38.487 0.148 0.000 1.503 230 N HN 0.090 nan 8.380 nan 0.000 0.504 231 F N 0.437 120.442 119.950 0.092 0.000 2.443 231 F HA 0.778 5.305 4.527 0.000 0.000 0.335 231 F C -0.679 175.157 175.800 0.061 0.000 1.104 231 F CA -0.283 57.750 58.000 0.054 0.000 1.013 231 F CB 1.826 40.848 39.000 0.037 0.000 1.136 231 F HN 0.560 nan 8.300 nan 0.000 0.470 232 S N 4.874 120.153 115.700 -0.701 0.000 2.668 232 S HA 0.549 5.019 4.470 0.000 0.000 0.277 232 S C -1.366 172.823 174.600 -0.684 0.000 1.170 232 S CA -0.467 57.438 58.200 -0.491 0.000 0.994 232 S CB 0.971 64.054 63.200 -0.194 0.000 1.051 232 S HN 0.782 nan 8.310 nan 0.000 0.484 233 E N 0.733 120.623 120.200 -0.516 0.000 2.447 233 E HA 0.270 4.620 4.350 0.000 0.000 0.279 233 E C -1.005 175.542 176.600 -0.089 0.000 1.053 233 E CA -0.571 55.629 56.400 -0.334 0.000 0.840 233 E CB 1.917 31.354 29.700 -0.438 0.000 1.409 233 E HN 0.527 nan 8.360 nan 0.000 0.461 234 S N 0.773 116.459 115.700 -0.022 0.000 2.575 234 S HA -0.058 4.412 4.470 0.000 0.000 0.295 234 S C 1.224 175.858 174.600 0.056 0.000 1.267 234 S CA 0.039 58.288 58.200 0.081 0.000 1.074 234 S CB -0.222 63.039 63.200 0.103 0.000 0.829 234 S HN 0.533 nan 8.310 nan 0.000 0.497 235 F N 5.698 125.641 119.950 -0.011 0.000 2.147 235 F HA -0.165 4.362 4.527 0.000 0.000 0.301 235 F C 1.590 177.255 175.800 -0.225 0.000 1.084 235 F CA 1.891 59.843 58.000 -0.081 0.000 1.268 235 F CB -0.325 38.667 39.000 -0.014 0.000 1.009 235 F HN 0.697 nan 8.300 nan 0.000 0.486 236 I N 0.929 121.203 120.570 -0.493 0.000 2.567 236 I HA -0.235 3.935 4.170 0.000 0.000 0.257 236 I C 1.970 177.796 176.117 -0.486 0.000 1.184 236 I CA 1.482 62.298 61.300 -0.806 0.000 1.451 236 I CB -0.604 36.535 38.000 -1.434 0.000 1.089 236 I HN 0.085 nan 8.210 nan 0.000 0.441 237 K N 0.707 120.925 120.400 -0.303 0.000 2.486 237 K HA 0.203 4.523 4.320 0.000 0.000 0.194 237 K C 1.089 177.592 176.600 -0.161 0.000 1.033 237 K CA 0.515 56.707 56.287 -0.158 0.000 1.004 237 K CB -0.358 32.120 32.500 -0.036 0.000 0.798 237 K HN 0.516 nan 8.250 nan 0.000 0.495 238 G N 0.650 109.271 108.800 -0.299 0.000 2.697 238 G HA2 -0.259 3.701 3.960 0.000 0.000 0.240 238 G HA3 -0.259 3.701 3.960 0.000 0.000 0.240 238 G C -0.863 173.930 174.900 -0.178 0.000 1.346 238 G CA -0.340 44.571 45.100 -0.314 0.000 0.887 238 G HN 0.226 nan 8.290 nan 0.000 0.569 239 V N -0.712 119.040 119.914 -0.271 0.000 3.167 239 V HA 0.739 4.859 4.120 0.000 0.000 0.293 239 V C -1.777 174.175 176.094 -0.236 0.000 1.379 239 V CA -0.077 62.041 62.300 -0.304 0.000 1.019 239 V CB 2.022 33.672 31.823 -0.288 0.000 1.115 239 V HN 2.027 nan 8.190 nan 0.000 0.442 240 F N 4.365 124.088 119.950 -0.379 0.000 2.574 240 F HA 0.872 5.399 4.527 0.000 0.000 0.313 240 F C -0.556 175.110 175.800 -0.222 0.000 1.130 240 F CA 0.411 58.278 58.000 -0.222 0.000 0.936 240 F CB 2.063 40.973 39.000 -0.151 0.000 1.219 240 F HN 0.691 nan 8.300 nan 0.000 0.445 241 S N 4.576 119.665 115.700 -1.018 0.000 2.596 241 S HA 0.745 5.215 4.470 0.000 0.000 0.270 241 S C -2.078 172.110 174.600 -0.687 0.000 1.155 241 S CA -0.583 57.211 58.200 -0.678 0.000 0.827 241 S CB 1.815 64.794 63.200 -0.368 0.000 1.130 241 S HN 0.873 nan 8.310 nan 0.000 0.467 242 Q N 1.121 120.707 119.800 -0.356 0.000 2.416 242 Q HA 0.650 4.990 4.340 0.000 0.000 0.281 242 Q C -0.964 174.991 176.000 -0.075 0.000 1.067 242 Q CA -0.737 54.948 55.803 -0.197 0.000 0.809 242 Q CB 1.513 30.188 28.738 -0.105 0.000 1.418 242 Q HN 0.505 nan 8.270 nan 0.000 0.411 243 S N -0.044 115.633 115.700 -0.038 0.000 2.745 243 S HA 0.969 5.439 4.470 0.000 0.000 0.292 243 S C -1.114 173.501 174.600 0.026 0.000 1.127 243 S CA 0.252 58.443 58.200 -0.015 0.000 1.007 243 S CB 1.256 64.434 63.200 -0.037 0.000 1.165 243 S HN 0.982 nan 8.310 nan 0.000 0.544 244 A N 0.108 122.952 122.820 0.041 0.000 2.604 244 A HA 0.527 4.848 4.320 0.000 0.000 0.295 244 A C -0.410 177.240 177.584 0.110 0.000 1.067 244 A CA -0.607 51.500 52.037 0.117 0.000 0.683 244 A CB 0.285 19.305 19.000 0.033 0.000 1.281 244 A HN 1.060 nan 8.150 nan 0.000 0.407 245 C N 2.341 121.762 119.300 0.202 0.000 2.298 245 C HA 0.054 4.514 4.460 0.000 0.000 0.395 245 C C 1.553 176.514 174.990 -0.049 0.000 1.526 245 C CA 0.904 59.899 59.018 -0.039 0.000 1.458 245 C CB -1.363 26.143 27.740 -0.389 0.000 2.506 245 C HN 0.804 nan 8.230 nan 0.000 0.604 246 N N 3.271 121.928 118.700 -0.072 0.000 2.276 246 N HA 0.092 4.832 4.740 0.000 0.000 0.212 246 N C -0.231 175.246 175.510 -0.055 0.000 1.127 246 N CA -0.225 52.803 53.050 -0.038 0.000 0.834 246 N CB 0.416 38.898 38.487 -0.009 0.000 1.014 246 N HN 0.677 nan 8.380 nan 0.000 0.491 247 E N 1.106 121.237 120.200 -0.115 0.000 2.339 247 E HA 0.275 4.625 4.350 0.000 0.000 0.262 247 E C -1.793 174.736 176.600 -0.118 0.000 0.934 247 E CA -1.810 54.525 56.400 -0.109 0.000 0.802 247 E CB 2.157 31.774 29.700 -0.137 0.000 1.275 247 E HN -0.042 nan 8.360 nan 0.000 0.427 248 P HA -0.014 nan 4.420 nan 0.000 0.237 248 P C -0.385 176.892 177.300 -0.039 0.000 1.178 248 P CA 0.861 63.944 63.100 -0.029 0.000 0.766 248 P CB 0.544 32.242 31.700 -0.004 0.000 0.876 249 D N -1.106 119.227 120.400 -0.111 0.000 2.639 249 D HA 0.116 4.756 4.640 0.000 0.000 0.271 249 D C -1.192 174.983 176.300 -0.209 0.000 1.254 249 D CA -0.947 53.010 54.000 -0.071 0.000 0.810 249 D CB -0.149 40.669 40.800 0.031 0.000 1.351 249 D HN -0.239 nan 8.370 nan 0.000 0.427 250 F N 0.740 120.608 119.950 -0.135 0.000 2.626 250 F HA 0.273 4.800 4.527 0.000 0.000 0.353 250 F C 1.165 176.777 175.800 -0.314 0.000 1.230 250 F CA -0.502 57.368 58.000 -0.217 0.000 1.298 250 F CB -0.026 38.816 39.000 -0.265 0.000 1.670 250 F HN 0.224 nan 8.300 nan 0.000 0.633 251 E N 1.031 121.139 120.200 -0.153 0.000 2.373 251 E HA 0.256 4.606 4.350 0.000 0.000 0.263 251 E C -0.651 175.762 176.600 -0.313 0.000 1.073 251 E CA -0.485 55.806 56.400 -0.182 0.000 0.894 251 E CB 0.748 30.394 29.700 -0.090 0.000 1.008 251 E HN 0.187 nan 8.360 nan 0.000 0.420 252 F N 2.535 122.354 119.950 -0.219 0.000 2.399 252 F HA 0.215 4.742 4.527 0.000 0.000 0.342 252 F C 0.757 176.371 175.800 -0.311 0.000 1.106 252 F CA -0.039 57.776 58.000 -0.309 0.000 1.196 252 F CB 0.755 39.563 39.000 -0.319 0.000 1.163 252 F HN 0.345 nan 8.300 nan 0.000 0.547 253 N N 2.157 120.661 118.700 -0.326 0.000 2.319 253 N HA 0.207 4.947 4.740 0.000 0.000 0.305 253 N C -1.415 173.965 175.510 -0.216 0.000 1.103 253 N CA -0.832 52.029 53.050 -0.316 0.000 0.815 253 N CB 1.564 39.781 38.487 -0.450 0.000 1.288 253 N HN 0.453 nan 8.380 nan 0.000 0.493 254 D N 1.011 121.427 120.400 0.026 0.000 2.372 254 D HA 0.192 4.832 4.640 0.000 0.000 0.243 254 D C 0.603 177.103 176.300 0.332 0.000 1.121 254 D CA -0.021 54.070 54.000 0.151 0.000 0.898 254 D CB 1.299 42.174 40.800 0.124 0.000 1.202 254 D HN 0.258 nan 8.370 nan 0.000 0.428 255 I N 1.581 122.355 120.570 0.339 0.000 2.588 255 I HA 0.040 4.210 4.170 0.000 0.000 0.283 255 I C 0.469 176.714 176.117 0.215 0.000 1.119 255 I CA -0.134 61.361 61.300 0.325 0.000 1.419 255 I CB 0.259 38.420 38.000 0.268 0.000 1.394 255 I HN 0.133 nan 8.210 nan 0.000 0.562 256 L N 6.257 127.586 121.223 0.176 0.000 2.289 256 L HA 0.324 4.664 4.340 0.000 0.000 0.285 256 L C 0.430 177.378 176.870 0.130 0.000 1.049 256 L CA -0.648 54.281 54.840 0.149 0.000 0.804 256 L CB 1.049 43.179 42.059 0.118 0.000 1.195 256 L HN 0.474 nan 8.230 nan 0.000 0.428 257 E N 1.567 121.850 120.200 0.137 0.000 2.248 257 E HA 0.329 4.679 4.350 0.000 0.000 0.272 257 E C 0.885 177.563 176.600 0.131 0.000 1.008 257 E CA 0.275 56.748 56.400 0.122 0.000 0.856 257 E CB 1.730 31.493 29.700 0.105 0.000 1.120 257 E HN 0.786 nan 8.360 nan 0.000 0.397 258 G N 1.815 110.687 108.800 0.120 0.000 2.189 258 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 258 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 258 G C 0.348 175.327 174.900 0.132 0.000 0.975 258 G CA 0.324 45.495 45.100 0.117 0.000 0.644 258 G HN 0.465 nan 8.290 nan 0.000 0.537 259 I N 0.892 121.551 120.570 0.149 0.000 2.379 259 I HA 0.243 4.413 4.170 0.000 0.000 0.290 259 I C 1.215 177.424 176.117 0.152 0.000 1.063 259 I CA -0.221 61.173 61.300 0.156 0.000 1.351 259 I CB 1.277 39.370 38.000 0.155 0.000 1.410 259 I HN -0.002 nan 8.210 nan 0.000 0.505 260 Q N 3.662 123.545 119.800 0.138 0.000 2.322 260 Q HA 0.172 4.512 4.340 0.000 0.000 0.250 260 Q C 0.201 176.290 176.000 0.148 0.000 0.853 260 Q CA 0.497 56.383 55.803 0.138 0.000 0.951 260 Q CB 1.355 30.157 28.738 0.107 0.000 1.114 260 Q HN 0.829 nan 8.270 nan 0.000 0.523 261 T N -1.723 112.908 114.554 0.128 0.000 2.932 261 T HA 0.606 4.956 4.350 0.000 0.000 0.318 261 T C -1.163 173.589 174.700 0.087 0.000 1.265 261 T CA -0.734 61.436 62.100 0.116 0.000 1.036 261 T CB 1.525 70.454 68.868 0.101 0.000 1.209 261 T HN -0.135 nan 8.240 nan 0.000 0.484 262 L N 2.761 124.017 121.223 0.055 0.000 2.415 262 L HA 0.562 4.902 4.340 0.000 0.000 0.268 262 L C -2.596 174.277 176.870 0.005 0.000 0.984 262 L CA -2.350 52.496 54.840 0.011 0.000 0.853 262 L CB 1.415 43.436 42.059 -0.063 0.000 1.215 262 L HN 0.511 nan 8.230 nan 0.000 0.419 263 P HA 0.201 nan 4.420 nan 0.000 0.269 263 P C -2.474 174.858 177.300 0.053 0.000 1.209 263 P CA -0.896 62.221 63.100 0.028 0.000 0.776 263 P CB -0.101 31.609 31.700 0.017 0.000 0.876 264 P HA 0.132 nan 4.420 nan 0.000 0.274 264 P C -0.595 176.744 177.300 0.064 0.000 1.256 264 P CA -0.378 62.767 63.100 0.075 0.000 0.795 264 P CB 0.252 31.999 31.700 0.078 0.000 1.038 265 A N 1.420 124.278 122.820 0.062 0.000 2.540 265 A HA 0.047 4.367 4.320 0.000 0.000 0.239 265 A C 0.635 178.250 177.584 0.052 0.000 1.061 265 A CA 0.507 52.575 52.037 0.052 0.000 0.758 265 A CB -1.594 17.436 19.000 0.050 0.000 0.991 265 A HN 0.788 nan 8.150 nan 0.000 0.502 266 N N -1.077 117.649 118.700 0.043 0.000 2.901 266 N HA -0.145 4.595 4.740 0.000 0.000 0.248 266 N C -0.692 174.849 175.510 0.052 0.000 1.044 266 N CA 0.486 53.562 53.050 0.043 0.000 0.847 266 N CB -1.341 37.176 38.487 0.050 0.000 1.127 266 N HN 0.429 nan 8.380 nan 0.000 0.562 267 V N 0.953 120.894 119.914 0.044 0.000 2.656 267 V HA 0.541 4.661 4.120 0.000 0.000 0.307 267 V C 0.308 176.385 176.094 -0.028 0.000 1.051 267 V CA -0.635 61.683 62.300 0.030 0.000 0.893 267 V CB 1.939 33.821 31.823 0.100 0.000 0.999 267 V HN 0.279 nan 8.190 nan 0.000 0.426 268 S N 3.772 119.410 115.700 -0.103 0.000 2.585 268 S HA 0.433 4.903 4.470 0.000 0.000 0.277 268 S C 0.807 175.353 174.600 -0.089 0.000 1.241 268 S CA -0.536 57.611 58.200 -0.088 0.000 1.041 268 S CB 1.528 64.663 63.200 -0.109 0.000 0.987 268 S HN 0.605 nan 8.310 nan 0.000 0.512 269 L N 3.178 124.371 121.223 -0.050 0.000 2.089 269 L HA 0.021 4.361 4.340 0.000 0.000 0.213 269 L C 2.310 179.137 176.870 -0.072 0.000 1.079 269 L CA 2.526 57.340 54.840 -0.044 0.000 0.758 269 L CB -1.395 40.656 42.059 -0.013 0.000 0.891 269 L HN 1.016 nan 8.230 nan 0.000 0.433 270 G N -1.804 106.945 108.800 -0.086 0.000 2.422 270 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 270 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 270 G C 1.495 176.309 174.900 -0.143 0.000 1.146 270 G CA 0.882 45.923 45.100 -0.098 0.000 0.769 270 G HN 0.582 nan 8.290 nan 0.000 0.547 271 S N 0.347 115.905 115.700 -0.238 0.000 2.555 271 S HA -0.061 4.409 4.470 0.000 0.000 0.230 271 S C 2.089 176.586 174.600 -0.173 0.000 0.978 271 S CA 1.606 59.584 58.200 -0.369 0.000 0.934 271 S CB -0.290 62.324 63.200 -0.977 0.000 0.766 271 S HN 0.537 nan 8.310 nan 0.000 0.533 272 T N -3.040 111.457 114.554 -0.096 0.000 3.037 272 T HA 0.491 4.841 4.350 0.000 0.000 0.251 272 T C 1.749 176.421 174.700 -0.047 0.000 1.079 272 T CA 0.782 62.867 62.100 -0.025 0.000 1.067 272 T CB -0.220 68.631 68.868 -0.027 0.000 0.948 272 T HN 0.938 nan 8.240 nan 0.000 0.496 273 G N 1.217 109.978 108.800 -0.066 0.000 2.225 273 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 273 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 273 G C -0.017 174.817 174.900 -0.109 0.000 0.988 273 G CA 0.147 45.203 45.100 -0.072 0.000 0.625 273 G HN 0.694 nan 8.290 nan 0.000 0.527 274 Q N 0.789 120.505 119.800 -0.139 0.000 2.352 274 Q HA 0.310 4.650 4.340 0.000 0.000 0.260 274 Q C -1.143 174.730 176.000 -0.212 0.000 0.976 274 Q CA -0.920 54.745 55.803 -0.231 0.000 0.881 274 Q CB 1.458 30.040 28.738 -0.261 0.000 1.235 274 Q HN 0.306 nan 8.270 nan 0.000 0.419 275 P HA -0.052 nan 4.420 nan 0.000 0.236 275 P C -0.492 176.837 177.300 0.048 0.000 1.177 275 P CA 0.926 63.961 63.100 -0.108 0.000 0.773 275 P CB 0.269 31.942 31.700 -0.045 0.000 0.878 276 F N -3.535 116.438 119.950 0.039 0.000 3.090 276 F HA 0.660 5.187 4.527 0.000 0.000 0.324 276 F C -1.184 174.660 175.800 0.073 0.000 1.189 276 F CA -1.223 56.823 58.000 0.076 0.000 0.907 276 F CB 0.053 39.148 39.000 0.158 0.000 1.445 276 F HN -0.512 nan 8.300 nan 0.000 0.500 277 T N 2.985 117.865 114.554 0.543 0.000 2.856 277 T HA 0.619 4.969 4.350 0.000 0.000 0.283 277 T C -0.657 174.278 174.700 0.390 0.000 1.008 277 T CA -0.588 61.707 62.100 0.326 0.000 0.997 277 T CB 1.344 70.332 68.868 0.200 0.000 0.992 277 T HN 0.448 nan 8.240 nan 0.000 0.454 278 M N 3.253 122.975 119.600 0.203 0.000 2.167 278 M HA 0.413 4.893 4.480 0.000 0.000 0.333 278 M C -0.817 175.601 176.300 0.197 0.000 1.030 278 M CA -0.779 54.609 55.300 0.146 0.000 0.963 278 M CB 1.272 33.746 32.600 -0.209 0.000 1.589 278 M HN 0.556 nan 8.290 nan 0.000 0.431 279 D N 1.549 122.155 120.400 0.345 0.000 2.505 279 D HA 0.336 4.976 4.640 0.000 0.000 0.250 279 D C 0.530 177.052 176.300 0.369 0.000 1.164 279 D CA -0.279 53.892 54.000 0.285 0.000 0.870 279 D CB 1.305 42.221 40.800 0.192 0.000 1.160 279 D HN 0.557 nan 8.370 nan 0.000 0.549 280 S N 1.839 117.742 115.700 0.337 0.000 2.561 280 S HA 0.403 4.873 4.470 0.000 0.000 0.225 280 S C 1.418 176.036 174.600 0.030 0.000 0.977 280 S CA 0.187 58.513 58.200 0.209 0.000 0.926 280 S CB -0.347 62.976 63.200 0.206 0.000 0.769 280 S HN 0.930 nan 8.310 nan 0.000 0.533 281 G N 1.661 110.497 108.800 0.059 0.000 2.499 281 G HA2 0.088 4.048 3.960 0.000 0.000 0.232 281 G HA3 0.088 4.048 3.960 0.000 0.000 0.232 281 G C -0.016 174.884 174.900 0.001 0.000 1.251 281 G CA -0.412 44.694 45.100 0.009 0.000 0.917 281 G HN 1.350 nan 8.290 nan 0.000 0.580 282 A N 0.677 123.483 122.820 -0.024 0.000 2.522 282 A HA 0.495 4.815 4.320 0.000 0.000 0.256 282 A C 1.532 179.111 177.584 -0.007 0.000 1.086 282 A CA 1.429 53.459 52.037 -0.013 0.000 0.763 282 A CB -0.164 18.822 19.000 -0.023 0.000 1.024 282 A HN 1.604 nan 8.150 nan 0.000 0.502 283 E N 3.094 123.311 120.200 0.028 0.000 2.219 283 E HA -0.200 4.150 4.350 0.000 0.000 0.198 283 E C 1.306 177.946 176.600 0.066 0.000 0.998 283 E CA 1.538 57.973 56.400 0.057 0.000 0.818 283 E CB -0.183 29.562 29.700 0.074 0.000 0.741 283 E HN 0.667 nan 8.360 nan 0.000 0.477 284 A N 0.871 123.716 122.820 0.042 0.000 2.251 284 A HA 0.042 4.362 4.320 0.000 0.000 0.209 284 A C 1.984 179.587 177.584 0.032 0.000 1.187 284 A CA 1.004 53.074 52.037 0.056 0.000 0.823 284 A CB -0.270 18.756 19.000 0.042 0.000 0.846 284 A HN 0.471 nan 8.150 nan 0.000 0.486 285 T N -5.880 108.648 114.554 -0.043 0.000 2.954 285 T HA 0.427 4.777 4.350 0.000 0.000 0.252 285 T C 0.514 174.958 174.700 -0.426 0.000 0.983 285 T CA 0.696 62.717 62.100 -0.133 0.000 0.941 285 T CB 0.162 68.957 68.868 -0.122 0.000 1.141 285 T HN 0.324 nan 8.240 nan 0.000 0.500 286 S N -1.424 113.980 115.700 -0.494 0.000 2.703 286 S HA 0.731 5.201 4.470 0.000 0.000 0.273 286 S C -1.391 172.992 174.600 -0.362 0.000 1.178 286 S CA 0.070 57.685 58.200 -0.974 0.000 0.838 286 S CB 1.174 63.940 63.200 -0.724 0.000 1.178 286 S HN 1.324 nan 8.310 nan 0.000 0.494 287 G N -0.116 108.578 108.800 -0.176 0.000 2.340 287 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 287 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 287 G C -1.985 173.092 174.900 0.295 0.000 1.498 287 G CA -0.220 44.988 45.100 0.180 0.000 0.847 287 G HN 1.003 nan 8.290 nan 0.000 0.594 288 V N 2.133 122.214 119.914 0.279 0.000 2.304 288 V HA 0.278 4.398 4.120 0.000 0.000 0.262 288 V C 1.582 177.759 176.094 0.139 0.000 1.061 288 V CA 0.351 62.816 62.300 0.274 0.000 0.872 288 V CB 0.842 32.824 31.823 0.265 0.000 1.077 288 V HN 1.323 nan 8.190 nan 0.000 0.480 289 V N 2.244 122.164 119.914 0.010 0.000 3.541 289 V HA 0.656 4.776 4.120 0.000 0.000 0.267 289 V C 0.780 176.840 176.094 -0.058 0.000 1.213 289 V CA 1.048 63.260 62.300 -0.146 0.000 1.149 289 V CB -0.272 31.172 31.823 -0.631 0.000 0.822 289 V HN 0.847 nan 8.190 nan 0.000 0.462 290 G N -1.938 106.880 108.800 0.030 0.000 2.356 290 G HA2 0.365 4.325 3.960 0.000 0.000 0.294 290 G HA3 0.365 4.325 3.960 0.000 0.000 0.294 290 G C -2.512 172.596 174.900 0.346 0.000 1.423 290 G CA -0.274 44.967 45.100 0.235 0.000 0.806 290 G HN 0.309 nan 8.290 nan 0.000 0.527 291 W N 1.710 123.200 121.300 0.316 0.000 2.631 291 W HA 0.572 5.232 4.660 0.000 0.000 0.321 291 W C 0.208 176.914 176.519 0.312 0.000 1.004 291 W CA -0.376 57.098 57.345 0.215 0.000 1.291 291 W CB 1.369 30.859 29.460 0.050 0.000 1.300 291 W HN 0.957 nan 8.180 nan 0.000 0.422 292 G N 3.186 112.090 108.800 0.173 0.000 2.621 292 G HA2 0.055 4.015 3.960 0.000 0.000 0.271 292 G HA3 0.055 4.015 3.960 0.000 0.000 0.271 292 G C 0.026 174.931 174.900 0.007 0.000 1.236 292 G CA -0.537 44.715 45.100 0.252 0.000 0.958 292 G HN 0.502 nan 8.290 nan 0.000 0.512 293 N N 1.092 119.793 118.700 0.002 0.000 3.271 293 N HA 0.218 4.958 4.740 0.000 0.000 0.303 293 N C -0.372 175.083 175.510 -0.092 0.000 1.415 293 N CA 0.066 53.094 53.050 -0.037 0.000 1.159 293 N CB 0.663 39.114 38.487 -0.060 0.000 1.432 293 N HN 0.219 nan 8.380 nan 0.000 0.521 294 M N -0.104 119.405 119.600 -0.152 0.000 2.518 294 M HA 0.323 4.803 4.480 0.000 0.000 0.300 294 M C -0.412 175.834 176.300 -0.090 0.000 1.175 294 M CA -0.767 54.447 55.300 -0.143 0.000 0.890 294 M CB 1.905 34.348 32.600 -0.262 0.000 1.710 294 M HN -0.070 nan 8.290 nan 0.000 0.453 295 D N 1.868 122.246 120.400 -0.036 0.000 2.399 295 D HA 0.209 4.849 4.640 0.000 0.000 0.241 295 D C -0.195 176.091 176.300 -0.024 0.000 1.133 295 D CA 0.803 54.806 54.000 0.004 0.000 0.890 295 D CB 0.846 41.657 40.800 0.018 0.000 1.201 295 D HN 0.406 nan 8.370 nan 0.000 0.432 296 T N 2.443 117.007 114.554 0.016 0.000 2.780 296 T HA 0.331 4.681 4.350 0.000 0.000 0.294 296 T C 0.630 175.306 174.700 -0.040 0.000 0.949 296 T CA -0.426 61.668 62.100 -0.011 0.000 1.074 296 T CB 0.249 69.159 68.868 0.071 0.000 0.910 296 T HN 0.145 nan 8.240 nan 0.000 0.501 297 I N 3.099 123.631 120.570 -0.063 0.000 2.474 297 I HA 0.292 4.462 4.170 0.000 0.000 0.287 297 I C -0.130 175.886 176.117 -0.167 0.000 1.048 297 I CA -0.685 60.553 61.300 -0.102 0.000 1.383 297 I CB 0.995 38.941 38.000 -0.090 0.000 1.412 297 I HN 0.227 nan 8.210 nan 0.000 0.531 298 V N 7.647 127.358 119.914 -0.339 0.000 2.409 298 V HA 0.462 4.582 4.120 0.000 0.000 0.291 298 V C -0.081 175.677 176.094 -0.560 0.000 1.020 298 V CA -0.411 61.565 62.300 -0.540 0.000 0.848 298 V CB 1.632 32.776 31.823 -1.132 0.000 0.990 298 V HN 0.463 nan 8.190 nan 0.000 0.430 299 I N 5.024 125.386 120.570 -0.348 0.000 2.433 299 I HA 0.612 4.782 4.170 0.000 0.000 0.292 299 I C -0.042 175.879 176.117 -0.326 0.000 1.001 299 I CA -0.653 60.491 61.300 -0.259 0.000 1.119 299 I CB 1.945 39.855 38.000 -0.149 0.000 1.289 299 I HN 0.601 nan 8.210 nan 0.000 0.438 300 R N 6.218 126.531 120.500 -0.311 0.000 2.371 300 R HA 0.589 4.929 4.340 0.000 0.000 0.312 300 R C -1.850 174.287 176.300 -0.273 0.000 0.980 300 R CA -0.472 55.336 56.100 -0.487 0.000 0.867 300 R CB 1.260 31.203 30.300 -0.595 0.000 1.163 300 R HN 0.464 nan 8.270 nan 0.000 0.492 301 V N 3.478 123.209 119.914 -0.305 0.000 2.432 301 V HA 0.221 4.341 4.120 0.000 0.000 0.271 301 V C 0.099 176.041 176.094 -0.254 0.000 1.046 301 V CA -0.268 61.823 62.300 -0.348 0.000 0.945 301 V CB 1.462 32.753 31.823 -0.887 0.000 0.992 301 V HN 0.758 nan 8.190 nan 0.000 0.471 302 S N 4.210 119.807 115.700 -0.172 0.000 2.488 302 S HA 0.632 5.102 4.470 0.000 0.000 0.310 302 S C 0.192 174.718 174.600 -0.122 0.000 1.093 302 S CA -0.416 57.715 58.200 -0.116 0.000 1.129 302 S CB 0.620 63.778 63.200 -0.070 0.000 0.989 302 S HN 0.953 nan 8.310 nan 0.000 0.479 303 A N 6.756 129.506 122.820 -0.118 0.000 2.252 303 A HA 0.689 5.009 4.320 0.000 0.000 0.309 303 A C -2.236 175.306 177.584 -0.069 0.000 1.285 303 A CA -1.612 50.353 52.037 -0.121 0.000 0.900 303 A CB 0.329 19.266 19.000 -0.106 0.000 1.157 303 A HN 0.505 nan 8.150 nan 0.000 0.536 304 P HA 0.179 nan 4.420 nan 0.000 0.279 304 P C -0.175 177.098 177.300 -0.046 0.000 1.282 304 P CA -0.358 62.713 63.100 -0.049 0.000 0.788 304 P CB 0.535 32.205 31.700 -0.049 0.000 1.139 305 E N -0.618 119.560 120.200 -0.037 0.000 2.452 305 E HA 0.260 4.610 4.350 0.000 0.000 0.261 305 E C 1.322 177.898 176.600 -0.039 0.000 0.987 305 E CA 1.706 58.086 56.400 -0.032 0.000 0.926 305 E CB -0.978 28.706 29.700 -0.026 0.000 0.934 305 E HN 0.753 nan 8.360 nan 0.000 0.452 306 G N 2.307 111.086 108.800 -0.035 0.000 2.162 306 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 306 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 306 G C 0.267 175.139 174.900 -0.047 0.000 0.976 306 G CA 0.268 45.346 45.100 -0.038 0.000 0.655 306 G HN 0.846 nan 8.290 nan 0.000 0.533 307 A N -0.219 122.568 122.820 -0.054 0.000 2.309 307 A HA 0.724 5.045 4.320 0.000 0.000 0.298 307 A C 0.253 177.812 177.584 -0.041 0.000 1.165 307 A CA -0.063 51.935 52.037 -0.065 0.000 0.821 307 A CB 1.504 20.447 19.000 -0.095 0.000 1.102 307 A HN 1.073 nan 8.150 nan 0.000 0.500 308 V N 4.372 124.277 119.914 -0.015 0.000 2.288 308 V HA 0.181 4.301 4.120 0.000 0.000 0.266 308 V C -0.468 175.648 176.094 0.037 0.000 1.048 308 V CA -0.625 61.686 62.300 0.017 0.000 0.842 308 V CB 0.061 31.909 31.823 0.043 0.000 1.064 308 V HN 0.769 nan 8.190 nan 0.000 0.472 309 N N 2.994 121.674 118.700 -0.032 0.000 2.501 309 N HA 0.460 5.200 4.740 0.000 0.000 0.245 309 N C -0.428 175.187 175.510 0.175 0.000 0.974 309 N CA -0.057 52.900 53.050 -0.155 0.000 0.941 309 N CB 1.786 39.818 38.487 -0.757 0.000 1.122 309 N HN 0.552 nan 8.380 nan 0.000 0.507 310 S N 0.588 116.500 115.700 0.354 0.000 2.532 310 S HA 0.964 5.434 4.470 0.000 0.000 0.301 310 S C -0.410 174.472 174.600 0.470 0.000 1.083 310 S CA -0.713 57.686 58.200 0.332 0.000 1.025 310 S CB 2.048 65.360 63.200 0.186 0.000 1.056 310 S HN 0.662 nan 8.310 nan 0.000 0.494 311 A N 1.555 124.575 122.820 0.334 0.000 2.564 311 A HA 0.762 5.082 4.320 0.000 0.000 0.291 311 A C -1.804 175.880 177.584 0.168 0.000 1.102 311 A CA -0.701 51.502 52.037 0.276 0.000 0.660 311 A CB 0.673 19.893 19.000 0.367 0.000 1.283 311 A HN 0.701 nan 8.150 nan 0.000 0.430 312 I N 0.724 121.395 120.570 0.168 0.000 2.377 312 I HA 0.452 4.622 4.170 0.000 0.000 0.293 312 I C -0.827 175.393 176.117 0.172 0.000 0.987 312 I CA -0.625 60.760 61.300 0.141 0.000 1.185 312 I CB 1.636 39.715 38.000 0.133 0.000 1.341 312 I HN 0.592 nan 8.210 nan 0.000 0.455 313 L N 7.926 129.196 121.223 0.077 0.000 2.296 313 L HA 0.490 4.830 4.340 0.000 0.000 0.286 313 L C -0.852 176.009 176.870 -0.015 0.000 1.023 313 L CA -0.083 54.763 54.840 0.010 0.000 0.812 313 L CB 0.692 42.675 42.059 -0.127 0.000 1.223 313 L HN 0.472 nan 8.230 nan 0.000 0.421 314 K N 4.311 124.700 120.400 -0.019 0.000 2.324 314 K HA 0.861 5.181 4.320 0.000 0.000 0.253 314 K C -1.319 175.101 176.600 -0.300 0.000 0.932 314 K CA -0.814 55.331 56.287 -0.236 0.000 0.799 314 K CB 2.112 34.387 32.500 -0.376 0.000 1.154 314 K HN 0.671 nan 8.250 nan 0.000 0.425 315 A N 3.017 125.644 122.820 -0.323 0.000 2.393 315 A HA 0.665 4.985 4.320 0.000 0.000 0.306 315 A C -1.669 175.956 177.584 0.069 0.000 1.050 315 A CA -0.738 51.287 52.037 -0.021 0.000 0.724 315 A CB 1.065 20.090 19.000 0.043 0.000 1.248 315 A HN 0.649 nan 8.150 nan 0.000 0.424 316 W N 0.884 122.400 121.300 0.360 0.000 2.781 316 W HA 0.670 5.330 4.660 0.000 0.000 0.345 316 W C -0.061 176.589 176.519 0.219 0.000 1.085 316 W CA -0.259 57.241 57.345 0.258 0.000 1.198 316 W CB 2.427 32.002 29.460 0.192 0.000 1.423 316 W HN 1.076 nan 8.180 nan 0.000 0.532 317 S N 0.804 116.693 115.700 0.315 0.000 2.548 317 S HA 0.418 4.888 4.470 0.000 0.000 0.278 317 S C -1.574 173.072 174.600 0.076 0.000 1.150 317 S CA -0.626 57.710 58.200 0.227 0.000 0.907 317 S CB 1.132 64.499 63.200 0.278 0.000 1.108 317 S HN 0.418 nan 8.310 nan 0.000 0.459 318 c N 4.152 122.806 118.600 0.090 0.000 2.264 318 c HA 0.734 5.304 4.570 0.000 0.000 0.324 318 c C -0.308 173.748 174.090 -0.058 0.000 1.267 318 c CA -0.397 55.947 56.329 0.024 0.000 1.618 318 c CB -1.224 41.310 42.510 0.040 0.000 2.278 318 c HN 0.820 nan 8.230 nan 0.000 0.499 319 I N 3.388 123.866 120.570 -0.154 0.000 2.545 319 I HA 0.365 4.535 4.170 0.000 0.000 0.292 319 I C -0.195 175.771 176.117 -0.250 0.000 1.040 319 I CA -0.361 60.734 61.300 -0.342 0.000 1.068 319 I CB 1.903 39.464 38.000 -0.731 0.000 1.251 319 I HN 0.538 nan 8.210 nan 0.000 0.424 320 E N 4.774 124.853 120.200 -0.202 0.000 2.134 320 E HA 0.392 4.742 4.350 0.000 0.000 0.278 320 E C -1.667 174.921 176.600 -0.021 0.000 0.959 320 E CA -0.460 55.919 56.400 -0.035 0.000 0.783 320 E CB 1.229 30.949 29.700 0.033 0.000 1.095 320 E HN 0.331 nan 8.360 nan 0.000 0.399 321 Y N 1.585 121.981 120.300 0.159 0.000 2.487 321 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 321 Y C 0.404 176.358 175.900 0.090 0.000 1.076 321 Y CA -1.106 57.102 58.100 0.180 0.000 1.115 321 Y CB 1.182 39.710 38.460 0.114 0.000 1.235 321 Y HN 0.215 nan 8.280 nan 0.000 0.468 322 R N 3.575 124.196 120.500 0.201 0.000 2.204 322 R HA 0.275 4.615 4.340 0.000 0.000 0.341 322 R C -2.830 173.529 176.300 0.098 0.000 1.035 322 R CA -2.080 54.032 56.100 0.021 0.000 0.887 322 R CB 0.438 30.631 30.300 -0.178 0.000 1.114 322 R HN 0.393 nan 8.270 nan 0.000 0.473 323 P HA 0.107 nan 4.420 nan 0.000 0.275 323 P C -0.735 176.706 177.300 0.235 0.000 1.227 323 P CA -0.408 62.773 63.100 0.136 0.000 0.781 323 P CB 0.910 32.651 31.700 0.068 0.000 0.906 324 N N 3.672 122.473 118.700 0.169 0.000 2.488 324 N HA 0.129 4.869 4.740 0.000 0.000 0.274 324 N C -1.547 174.004 175.510 0.069 0.000 1.111 324 N CA -1.427 51.685 53.050 0.104 0.000 0.974 324 N CB 0.434 38.945 38.487 0.040 0.000 1.089 324 N HN 0.325 nan 8.380 nan 0.000 0.465 325 P HA -0.212 nan 4.420 nan 0.000 0.217 325 P C 0.338 177.429 177.300 -0.348 0.000 1.148 325 P CA 1.345 64.114 63.100 -0.553 0.000 0.828 325 P CB 0.028 31.482 31.700 -0.410 0.000 0.783 326 N N -1.134 117.469 118.700 -0.162 0.000 2.457 326 N HA 0.056 4.796 4.740 0.000 0.000 0.180 326 N C 0.648 176.119 175.510 -0.065 0.000 1.050 326 N CA 0.088 53.073 53.050 -0.107 0.000 0.906 326 N CB -0.381 38.064 38.487 -0.069 0.000 0.968 326 N HN -0.017 nan 8.380 nan 0.000 0.445 327 A N 0.291 123.094 122.820 -0.028 0.000 2.406 327 A HA 0.184 4.504 4.320 0.000 0.000 0.243 327 A C 1.185 178.773 177.584 0.008 0.000 1.082 327 A CA -0.257 51.780 52.037 0.000 0.000 0.786 327 A CB 0.259 19.275 19.000 0.027 0.000 1.029 327 A HN 0.217 nan 8.150 nan 0.000 0.495 328 M N 1.244 120.840 119.600 -0.007 0.000 2.506 328 M HA -0.023 4.457 4.480 0.000 0.000 0.260 328 M C 1.479 177.761 176.300 -0.029 0.000 1.104 328 M CA 1.003 56.289 55.300 -0.023 0.000 1.112 328 M CB -1.078 31.513 32.600 -0.016 0.000 1.401 328 M HN 0.778 nan 8.290 nan 0.000 0.473 329 L N -3.041 118.210 121.223 0.046 0.000 2.478 329 L HA 0.011 4.351 4.340 0.000 0.000 0.223 329 L C 2.104 179.018 176.870 0.072 0.000 1.140 329 L CA 1.116 56.046 54.840 0.151 0.000 0.842 329 L CB -2.259 39.889 42.059 0.147 0.000 0.953 329 L HN 0.083 nan 8.230 nan 0.000 0.452 330 Y N 2.288 122.545 120.300 -0.071 0.000 2.193 330 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 330 Y C 2.425 178.258 175.900 -0.112 0.000 1.166 330 Y CA 2.116 60.177 58.100 -0.066 0.000 1.181 330 Y CB -0.043 38.376 38.460 -0.068 0.000 0.976 330 Y HN 0.485 nan 8.280 nan 0.000 0.520 331 Q N -1.169 118.579 119.800 -0.088 0.000 2.466 331 Q HA -0.088 4.252 4.340 0.000 0.000 0.210 331 Q C 0.840 176.638 176.000 -0.337 0.000 0.961 331 Q CA 0.915 56.594 55.803 -0.206 0.000 0.953 331 Q CB -0.792 27.800 28.738 -0.243 0.000 1.011 331 Q HN 0.612 nan 8.270 nan 0.000 0.516 332 F N 0.800 120.740 119.950 -0.017 0.000 2.678 332 F HA 0.299 4.826 4.527 0.000 0.000 0.305 332 F C 1.521 177.321 175.800 0.001 0.000 1.090 332 F CA -0.494 57.505 58.000 -0.002 0.000 1.272 332 F CB 0.613 39.614 39.000 0.002 0.000 1.060 332 F HN 0.078 nan 8.300 nan 0.000 0.576 333 G N -0.067 108.741 108.800 0.013 0.000 2.634 333 G HA2 0.385 4.345 3.960 0.000 0.000 0.255 333 G HA3 0.385 4.345 3.960 0.000 0.000 0.255 333 G C -0.748 174.148 174.900 -0.007 0.000 1.205 333 G CA -0.048 44.992 45.100 -0.100 0.000 0.884 333 G HN 0.391 nan 8.290 nan 0.000 0.549 334 H N -1.692 117.332 119.070 -0.078 0.000 2.950 334 H HA 0.379 4.935 4.556 0.000 0.000 0.272 334 H C -1.622 173.674 175.328 -0.053 0.000 1.495 334 H CA -0.808 55.206 56.048 -0.057 0.000 1.183 334 H CB 0.583 30.329 29.762 -0.027 0.000 1.867 334 H HN 0.410 nan 8.280 nan 0.000 0.597 335 D N 0.576 121.025 120.400 0.081 0.000 2.210 335 D HA 0.265 4.905 4.640 0.000 0.000 0.249 335 D C 0.078 176.417 176.300 0.065 0.000 1.062 335 D CA -0.525 53.458 54.000 -0.029 0.000 0.891 335 D CB 1.525 42.291 40.800 -0.056 0.000 1.186 335 D HN 0.547 nan 8.370 nan 0.000 0.432 336 S N 2.401 118.094 115.700 -0.012 0.000 2.552 336 S HA 0.125 4.596 4.470 0.000 0.000 0.289 336 S C -2.141 172.469 174.600 0.017 0.000 1.304 336 S CA -1.242 57.007 58.200 0.082 0.000 1.063 336 S CB 0.363 63.711 63.200 0.247 0.000 0.848 336 S HN 0.237 nan 8.310 nan 0.000 0.499 337 P HA 0.249 nan 4.420 nan 0.000 0.270 337 P C -2.750 174.504 177.300 -0.076 0.000 1.223 337 P CA -1.451 61.629 63.100 -0.034 0.000 0.785 337 P CB -0.778 30.891 31.700 -0.052 0.000 0.923 338 P HA 0.109 nan 4.420 nan 0.000 0.272 338 P C 0.265 177.512 177.300 -0.088 0.000 1.223 338 P CA -0.313 62.740 63.100 -0.078 0.000 0.784 338 P CB 0.311 31.974 31.700 -0.062 0.000 0.923 339 L N 2.372 123.550 121.223 -0.075 0.000 2.640 339 L HA -0.066 4.274 4.340 0.000 0.000 0.280 339 L C 0.265 177.090 176.870 -0.074 0.000 1.229 339 L CA 1.075 55.869 54.840 -0.077 0.000 0.919 339 L CB -0.132 41.900 42.059 -0.046 0.000 1.168 339 L HN 0.439 nan 8.230 nan 0.000 0.496 340 D N 4.728 125.070 120.400 -0.095 0.000 2.404 340 D HA 0.073 4.713 4.640 0.000 0.000 0.267 340 D C 0.877 177.152 176.300 -0.041 0.000 1.194 340 D CA -0.390 53.572 54.000 -0.064 0.000 0.910 340 D CB 0.918 41.675 40.800 -0.073 0.000 1.090 340 D HN 0.486 nan 8.370 nan 0.000 0.511 341 E N 1.424 121.614 120.200 -0.016 0.000 2.114 341 E HA -0.140 4.210 4.350 0.000 0.000 0.199 341 E C 1.844 178.465 176.600 0.035 0.000 1.008 341 E CA 0.972 57.377 56.400 0.009 0.000 0.810 341 E CB 0.128 29.836 29.700 0.014 0.000 0.739 341 E HN 0.384 nan 8.360 nan 0.000 0.456 342 V N 1.215 121.150 119.914 0.035 0.000 2.295 342 V HA -0.277 3.843 4.120 0.000 0.000 0.246 342 V C 2.462 178.612 176.094 0.093 0.000 1.049 342 V CA 1.862 64.197 62.300 0.058 0.000 1.024 342 V CB -0.912 30.940 31.823 0.048 0.000 0.648 342 V HN 0.291 nan 8.190 nan 0.000 0.447 343 A N -0.121 122.750 122.820 0.085 0.000 1.908 343 A HA -0.183 4.137 4.320 0.000 0.000 0.218 343 A C 2.185 179.903 177.584 0.222 0.000 1.181 343 A CA 1.901 54.032 52.037 0.156 0.000 0.627 343 A CB -0.611 18.448 19.000 0.098 0.000 0.818 343 A HN 0.518 nan 8.150 nan 0.000 0.445 344 L N -1.456 119.834 121.223 0.112 0.000 2.191 344 L HA -0.223 4.117 4.340 0.000 0.000 0.212 344 L C 2.718 179.742 176.870 0.257 0.000 1.103 344 L CA 1.530 56.469 54.840 0.166 0.000 0.769 344 L CB -0.485 41.613 42.059 0.066 0.000 0.908 344 L HN 0.488 nan 8.230 nan 0.000 0.438 345 Q N -0.847 119.068 119.800 0.192 0.000 2.302 345 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 345 Q C 2.143 178.260 176.000 0.196 0.000 0.936 345 Q CA 0.519 56.429 55.803 0.177 0.000 0.886 345 Q CB 0.342 29.148 28.738 0.113 0.000 0.986 345 Q HN 0.321 nan 8.270 nan 0.000 0.487 346 E N -0.237 120.091 120.200 0.215 0.000 2.072 346 E HA -0.197 4.153 4.350 0.000 0.000 0.191 346 E C 1.597 178.367 176.600 0.282 0.000 0.985 346 E CA 0.831 57.351 56.400 0.199 0.000 0.801 346 E CB -0.279 29.535 29.700 0.190 0.000 0.750 346 E HN 0.396 nan 8.360 nan 0.000 0.452 347 Y N 2.577 123.061 120.300 0.306 0.000 2.040 347 Y HA -0.292 4.258 4.550 0.000 0.000 0.275 347 Y C 2.280 178.374 175.900 0.324 0.000 1.171 347 Y CA 2.097 60.455 58.100 0.430 0.000 1.123 347 Y CB -0.022 38.763 38.460 0.540 0.000 0.963 347 Y HN -0.085 nan 8.280 nan 0.000 0.493 348 R N -0.835 119.885 120.500 0.365 0.000 2.096 348 R HA -0.113 4.227 4.340 0.000 0.000 0.235 348 R C 2.197 178.514 176.300 0.028 0.000 1.127 348 R CA 1.682 57.876 56.100 0.157 0.000 0.968 348 R CB -1.314 29.108 30.300 0.202 0.000 0.861 348 R HN 0.361 nan 8.270 nan 0.000 0.440 349 T N 1.149 115.727 114.554 0.041 0.000 2.857 349 T HA -0.028 4.322 4.350 0.000 0.000 0.266 349 T C 2.057 176.693 174.700 -0.106 0.000 1.048 349 T CA 0.918 63.008 62.100 -0.015 0.000 1.139 349 T CB -0.039 68.837 68.868 0.013 0.000 0.874 349 T HN -0.042 nan 8.240 nan 0.000 0.455 350 V N 1.585 121.394 119.914 -0.175 0.000 2.307 350 V HA -0.124 3.996 4.120 0.000 0.000 0.245 350 V C 2.844 178.596 176.094 -0.570 0.000 1.045 350 V CA 1.675 63.722 62.300 -0.421 0.000 1.024 350 V CB -1.087 30.346 31.823 -0.650 0.000 0.651 350 V HN 0.500 nan 8.190 nan 0.000 0.449 351 A N -0.112 122.390 122.820 -0.529 0.000 1.917 351 A HA -0.301 4.019 4.320 0.000 0.000 0.219 351 A C 2.396 179.858 177.584 -0.203 0.000 1.182 351 A CA 2.261 54.090 52.037 -0.346 0.000 0.633 351 A CB -0.626 18.237 19.000 -0.228 0.000 0.819 351 A HN 0.475 nan 8.150 nan 0.000 0.448 352 R N -0.389 120.023 120.500 -0.147 0.000 2.235 352 R HA -0.029 4.311 4.340 0.000 0.000 0.213 352 R C 1.362 177.608 176.300 -0.091 0.000 1.059 352 R CA 1.393 57.441 56.100 -0.087 0.000 0.997 352 R CB -0.082 30.188 30.300 -0.050 0.000 0.884 352 R HN 0.523 nan 8.270 nan 0.000 0.462 353 S N -0.013 115.608 115.700 -0.132 0.000 2.503 353 S HA 0.182 4.652 4.470 0.000 0.000 0.215 353 S C 0.595 175.127 174.600 -0.113 0.000 1.003 353 S CA -0.277 57.858 58.200 -0.109 0.000 0.910 353 S CB 0.315 63.448 63.200 -0.110 0.000 0.790 353 S HN 0.127 nan 8.310 nan 0.000 0.514 354 L N 3.019 124.147 121.223 -0.159 0.000 2.464 354 L HA 0.288 4.628 4.340 0.000 0.000 0.264 354 L C -1.810 175.021 176.870 -0.065 0.000 1.199 354 L CA -1.684 53.080 54.840 -0.127 0.000 0.818 354 L CB -0.046 41.911 42.059 -0.171 0.000 1.102 354 L HN 0.069 nan 8.230 nan 0.000 0.473 355 P HA 0.119 nan 4.420 nan 0.000 0.278 355 P C 0.830 178.131 177.300 0.002 0.000 1.266 355 P CA -0.576 62.526 63.100 0.005 0.000 0.807 355 P CB 1.063 32.784 31.700 0.035 0.000 1.094 356 V N -0.331 119.608 119.914 0.042 0.000 2.324 356 V HA -0.127 3.993 4.120 0.000 0.000 0.250 356 V C 1.287 177.358 176.094 -0.039 0.000 1.060 356 V CA 2.665 64.989 62.300 0.040 0.000 1.042 356 V CB -1.257 30.638 31.823 0.121 0.000 0.650 356 V HN 0.927 nan 8.190 nan 0.000 0.450 357 A N -1.387 121.378 122.820 -0.093 0.000 2.564 357 A HA 0.731 5.051 4.320 0.000 0.000 0.291 357 A C -1.051 176.270 177.584 -0.439 0.000 1.102 357 A CA 0.168 51.992 52.037 -0.356 0.000 0.660 357 A CB 1.623 20.260 19.000 -0.604 0.000 1.283 357 A HN 0.776 nan 8.150 nan 0.000 0.430 358 V N -1.333 118.276 119.914 -0.508 0.000 3.160 358 V HA 0.820 4.940 4.120 0.000 0.000 0.310 358 V C 0.203 176.079 176.094 -0.364 0.000 1.181 358 V CA -0.580 61.553 62.300 -0.279 0.000 1.047 358 V CB 1.235 33.035 31.823 -0.039 0.000 1.068 358 V HN 1.588 nan 8.190 nan 0.000 0.441 359 I N 0.182 120.729 120.570 -0.039 0.000 3.194 359 I HA 0.588 4.758 4.170 0.000 0.000 0.283 359 I C 1.535 177.626 176.117 -0.043 0.000 1.199 359 I CA 0.249 61.561 61.300 0.019 0.000 1.328 359 I CB 1.009 39.078 38.000 0.114 0.000 1.404 359 I HN 0.866 nan 8.210 nan 0.000 0.618 360 A N 3.265 126.044 122.820 -0.068 0.000 2.066 360 A HA 0.088 4.408 4.320 0.000 0.000 0.218 360 A C 2.276 179.872 177.584 0.021 0.000 1.157 360 A CA 1.338 53.339 52.037 -0.059 0.000 0.670 360 A CB -0.976 17.938 19.000 -0.144 0.000 0.804 360 A HN 1.042 nan 8.150 nan 0.000 0.453 361 A N -0.207 122.615 122.820 0.004 0.000 2.019 361 A HA -0.162 4.158 4.320 0.000 0.000 0.219 361 A C 1.735 179.305 177.584 -0.024 0.000 1.164 361 A CA 1.421 53.460 52.037 0.002 0.000 0.644 361 A CB -0.361 18.638 19.000 -0.002 0.000 0.805 361 A HN 0.673 nan 8.150 nan 0.000 0.449 362 Q N 0.650 120.430 119.800 -0.035 0.000 2.237 362 Q HA 0.117 4.457 4.340 0.000 0.000 0.252 362 Q C -0.030 175.885 176.000 -0.141 0.000 0.877 362 Q CA -0.211 55.552 55.803 -0.067 0.000 1.011 362 Q CB -0.338 28.380 28.738 -0.033 0.000 1.118 362 Q HN 0.925 nan 8.270 nan 0.000 0.458 363 N N 0.000 118.564 118.700 -0.226 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.655 53.050 -0.658 0.000 0.885 363 N CB 0.000 38.172 38.487 -0.524 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667