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 1f2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEXX DATA SEQUENCE XRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.106 177.584 -0.797 0.000 1.274 1 A CA 0.000 51.341 52.037 -1.160 0.000 0.836 1 A CB 0.000 18.552 19.000 -0.746 0.000 0.831 2 P HA 0.451 nan 4.420 nan 0.000 0.278 2 P C -1.302 175.782 177.300 -0.361 0.000 1.258 2 P CA -0.155 62.633 63.100 -0.519 0.000 0.811 2 P CB 0.773 32.183 31.700 -0.485 0.000 1.063 3 D N 1.201 121.470 120.400 -0.219 0.000 2.312 3 D HA 0.126 4.765 4.640 -0.002 0.000 0.252 3 D C -0.244 175.975 176.300 -0.136 0.000 1.150 3 D CA -0.339 53.574 54.000 -0.145 0.000 0.870 3 D CB 0.466 41.209 40.800 -0.094 0.000 1.153 3 D HN 0.078 nan 8.370 nan 0.000 0.457 4 I N 5.511 126.008 120.570 -0.122 0.000 2.396 4 I HA 0.167 4.336 4.170 -0.002 0.000 0.289 4 I C -1.959 174.119 176.117 -0.065 0.000 1.056 4 I CA -2.261 58.983 61.300 -0.093 0.000 1.365 4 I CB 0.602 38.548 38.000 -0.090 0.000 1.407 4 I HN 0.172 nan 8.210 nan 0.000 0.509 5 P HA 0.035 nan 4.420 nan 0.000 0.270 5 P C 0.856 178.129 177.300 -0.044 0.000 1.242 5 P CA -0.273 62.798 63.100 -0.049 0.000 0.768 5 P CB 0.667 32.337 31.700 -0.050 0.000 0.820 6 L N 5.111 126.313 121.223 -0.035 0.000 2.079 6 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 6 L C 2.069 178.915 176.870 -0.039 0.000 1.081 6 L CA 2.374 57.198 54.840 -0.027 0.000 0.752 6 L CB -1.237 40.812 42.059 -0.015 0.000 0.896 6 L HN 0.379 nan 8.230 nan 0.000 0.433 7 A N -0.621 122.171 122.820 -0.046 0.000 1.972 7 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 7 A C 2.027 179.553 177.584 -0.096 0.000 1.169 7 A CA 1.736 53.738 52.037 -0.058 0.000 0.635 7 A CB -0.747 18.223 19.000 -0.050 0.000 0.810 7 A HN 0.606 nan 8.150 nan 0.000 0.446 8 N N 0.145 118.779 118.700 -0.109 0.000 2.142 8 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 8 N C 1.626 176.967 175.510 -0.282 0.000 1.023 8 N CA 1.522 54.455 53.050 -0.195 0.000 0.852 8 N CB -0.595 37.813 38.487 -0.132 0.000 0.998 8 N HN 0.262 nan 8.380 nan 0.000 0.424 9 V N 1.792 121.639 119.914 -0.111 0.000 2.295 9 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 9 V C 2.217 178.292 176.094 -0.031 0.000 1.049 9 V CA 1.395 63.688 62.300 -0.012 0.000 1.024 9 V CB -0.358 31.477 31.823 0.020 0.000 0.648 9 V HN 0.264 nan 8.190 nan 0.000 0.447 10 K N 0.511 120.881 120.400 -0.051 0.000 2.103 10 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 10 K C 2.275 178.835 176.600 -0.067 0.000 1.048 10 K CA 1.600 57.864 56.287 -0.039 0.000 0.930 10 K CB -0.671 31.807 32.500 -0.037 0.000 0.716 10 K HN 0.500 nan 8.250 nan 0.000 0.444 11 A N 1.426 124.164 122.820 -0.135 0.000 1.969 11 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 11 A C 1.857 179.368 177.584 -0.123 0.000 1.169 11 A CA 1.226 53.175 52.037 -0.147 0.000 0.635 11 A CB -0.565 18.322 19.000 -0.188 0.000 0.810 11 A HN 0.274 nan 8.150 nan 0.000 0.445 12 H N 0.029 119.102 119.070 0.006 0.000 2.389 12 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 12 H C 2.049 177.326 175.328 -0.085 0.000 1.081 12 H CA 1.456 57.510 56.048 0.009 0.000 1.345 12 H CB -0.449 29.368 29.762 0.091 0.000 1.393 12 H HN 0.436 nan 8.280 nan 0.000 0.520 13 L N 0.021 121.279 121.223 0.059 0.000 2.046 13 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 13 L C 2.525 179.371 176.870 -0.041 0.000 1.077 13 L CA 1.458 56.305 54.840 0.011 0.000 0.747 13 L CB -0.736 41.336 42.059 0.021 0.000 0.896 13 L HN 0.202 nan 8.230 nan 0.000 0.432 14 T N -1.018 113.503 114.554 -0.055 0.000 2.684 14 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 14 T C 1.957 176.585 174.700 -0.120 0.000 1.036 14 T CA 1.165 63.222 62.100 -0.071 0.000 1.148 14 T CB -0.142 68.688 68.868 -0.063 0.000 0.863 14 T HN 0.295 nan 8.240 nan 0.000 0.436 15 Q N 0.624 120.305 119.800 -0.198 0.000 2.084 15 Q HA 0.030 4.369 4.340 -0.002 0.000 0.202 15 Q C 2.494 178.292 176.000 -0.337 0.000 0.978 15 Q CA 1.085 56.673 55.803 -0.358 0.000 0.844 15 Q CB -0.594 27.674 28.738 -0.785 0.000 0.898 15 Q HN 0.512 nan 8.270 nan 0.000 0.426 16 L N 0.076 121.140 121.223 -0.264 0.000 2.093 16 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 16 L C 2.629 179.446 176.870 -0.088 0.000 1.085 16 L CA 1.038 55.782 54.840 -0.160 0.000 0.755 16 L CB -0.517 41.496 42.059 -0.076 0.000 0.904 16 L HN 0.179 nan 8.230 nan 0.000 0.435 17 S N -0.576 115.081 115.700 -0.071 0.000 2.356 17 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 17 S C 2.010 176.582 174.600 -0.047 0.000 1.032 17 S CA 2.140 60.316 58.200 -0.040 0.000 1.005 17 S CB -0.197 62.984 63.200 -0.031 0.000 0.867 17 S HN 0.407 nan 8.310 nan 0.000 0.449 18 T N 2.318 116.829 114.554 -0.071 0.000 2.788 18 T HA 0.025 4.374 4.350 -0.002 0.000 0.268 18 T C 1.701 176.365 174.700 -0.060 0.000 1.044 18 T CA 1.473 63.536 62.100 -0.063 0.000 1.139 18 T CB -0.366 68.455 68.868 -0.077 0.000 0.867 18 T HN 0.403 nan 8.240 nan 0.000 0.454 19 I N 1.215 121.736 120.570 -0.082 0.000 2.179 19 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 19 I C 2.894 178.991 176.117 -0.033 0.000 1.088 19 I CA 1.171 62.431 61.300 -0.067 0.000 1.357 19 I CB -0.471 37.473 38.000 -0.094 0.000 1.051 19 I HN 0.198 nan 8.210 nan 0.000 0.409 20 A N 0.736 123.543 122.820 -0.022 0.000 1.883 20 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 20 A C 2.542 180.126 177.584 -0.001 0.000 1.186 20 A CA 1.999 54.037 52.037 0.002 0.000 0.624 20 A CB -0.947 18.061 19.000 0.014 0.000 0.822 20 A HN 0.444 nan 8.150 nan 0.000 0.444 21 A N 0.116 122.930 122.820 -0.009 0.000 1.940 21 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 21 A C 1.793 179.372 177.584 -0.008 0.000 1.176 21 A CA 1.695 53.728 52.037 -0.007 0.000 0.631 21 A CB -0.842 18.151 19.000 -0.011 0.000 0.814 21 A HN 0.743 nan 8.150 nan 0.000 0.446 22 N N -0.641 118.050 118.700 -0.014 0.000 2.467 22 N HA -0.020 4.719 4.740 -0.002 0.000 0.184 22 N C -0.402 175.103 175.510 -0.009 0.000 1.106 22 N CA 0.432 53.474 53.050 -0.014 0.000 0.892 22 N CB 0.016 38.490 38.487 -0.021 0.000 0.969 22 N HN 0.526 nan 8.380 nan 0.000 0.454 23 N N -0.590 118.108 118.700 -0.004 0.000 2.642 23 N HA 0.215 4.954 4.740 -0.002 0.000 0.308 23 N C -0.062 175.453 175.510 0.010 0.000 1.914 23 N CA -0.132 52.919 53.050 0.002 0.000 0.893 23 N CB 1.485 39.974 38.487 0.004 0.000 1.322 23 N HN 0.046 nan 8.380 nan 0.000 0.490 24 G N 0.042 108.846 108.800 0.007 0.000 2.153 24 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.252 24 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.252 24 G C 0.950 175.858 174.900 0.014 0.000 0.994 24 G CA 0.275 45.381 45.100 0.010 0.000 0.698 24 G HN 0.949 nan 8.290 nan 0.000 0.521 25 G N -1.422 107.386 108.800 0.014 0.000 2.157 25 G HA2 0.016 3.975 3.960 -0.002 0.000 0.248 25 G HA3 0.016 3.975 3.960 -0.002 0.000 0.248 25 G C 0.099 175.015 174.900 0.027 0.000 0.979 25 G CA 1.083 46.194 45.100 0.018 0.000 0.650 25 G HN 2.410 nan 8.290 nan 0.000 0.529 26 N N -2.343 116.377 118.700 0.034 0.000 2.972 26 N HA 0.728 5.467 4.740 -0.002 0.000 0.262 26 N C -0.124 175.428 175.510 0.071 0.000 1.478 26 N CA -1.287 51.793 53.050 0.051 0.000 0.841 26 N CB 0.599 39.115 38.487 0.048 0.000 1.512 26 N HN 0.058 nan 8.380 nan 0.000 0.548 27 R N -0.637 119.928 120.500 0.108 0.000 2.711 27 R HA 0.563 4.902 4.340 -0.002 0.000 0.350 27 R C -0.868 175.577 176.300 0.243 0.000 1.146 27 R CA -0.552 55.650 56.100 0.171 0.000 1.190 27 R CB 0.998 31.401 30.300 0.171 0.000 1.312 27 R HN 0.640 nan 8.270 nan 0.000 0.635 28 A N 0.513 123.433 122.820 0.166 0.000 2.302 28 A HA 0.204 4.523 4.320 -0.002 0.000 0.285 28 A C -0.321 177.333 177.584 0.117 0.000 1.105 28 A CA -0.402 51.714 52.037 0.131 0.000 0.816 28 A CB 0.191 19.236 19.000 0.076 0.000 1.067 28 A HN 0.544 nan 8.150 nan 0.000 0.489 29 H N 0.170 119.220 119.070 -0.034 0.000 3.094 29 H HA 0.291 4.846 4.556 -0.002 0.000 0.320 29 H C 1.438 176.768 175.328 0.003 0.000 1.000 29 H CA 1.737 57.734 56.048 -0.084 0.000 1.413 29 H CB 0.250 29.957 29.762 -0.091 0.000 1.405 29 H HN 1.563 nan 8.280 nan 0.000 0.586 30 G N 4.343 112.750 108.800 -0.654 0.000 2.184 30 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 30 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 30 G C 0.093 174.915 174.900 -0.130 0.000 0.975 30 G CA 0.333 45.175 45.100 -0.431 0.000 0.642 30 G HN 0.739 nan 8.290 nan 0.000 0.536 31 R N -0.227 120.254 120.500 -0.032 0.000 2.778 31 R HA 0.445 4.784 4.340 -0.002 0.000 0.277 31 R C -1.534 174.802 176.300 0.061 0.000 0.977 31 R CA -1.472 54.640 56.100 0.020 0.000 0.950 31 R CB 1.551 31.872 30.300 0.035 0.000 1.165 31 R HN 0.054 nan 8.270 nan 0.000 0.474 32 P HA -0.137 nan 4.420 nan 0.000 0.221 32 P C 1.163 178.480 177.300 0.029 0.000 1.145 32 P CA 1.256 64.374 63.100 0.030 0.000 0.795 32 P CB 0.133 31.839 31.700 0.010 0.000 0.775 33 G N -1.152 107.677 108.800 0.050 0.000 2.443 33 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 33 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 33 G C 1.531 176.471 174.900 0.067 0.000 1.131 33 G CA 0.292 45.419 45.100 0.044 0.000 0.775 33 G HN 0.226 nan 8.290 nan 0.000 0.547 34 Y N 1.447 121.767 120.300 0.033 0.000 2.153 34 Y HA 0.025 4.574 4.550 -0.001 0.000 0.289 34 Y C 2.689 178.606 175.900 0.029 0.000 1.127 34 Y CA 1.884 60.022 58.100 0.065 0.000 1.131 34 Y CB -0.187 38.341 38.460 0.114 0.000 0.995 34 Y HN 0.121 nan 8.280 nan 0.000 0.505 35 K N 0.961 121.282 120.400 -0.132 0.000 2.152 35 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 35 K C 2.060 178.482 176.600 -0.296 0.000 1.048 35 K CA 1.506 57.605 56.287 -0.314 0.000 0.933 35 K CB -0.829 31.555 32.500 -0.194 0.000 0.721 35 K HN 0.388 nan 8.250 nan 0.000 0.447 36 A N -0.311 122.405 122.820 -0.174 0.000 1.969 36 A HA -0.093 4.225 4.320 -0.002 0.000 0.218 36 A C 2.214 179.713 177.584 -0.143 0.000 1.169 36 A CA 1.944 53.903 52.037 -0.131 0.000 0.635 36 A CB -0.624 18.331 19.000 -0.074 0.000 0.810 36 A HN 0.354 nan 8.150 nan 0.000 0.445 37 S N -0.404 115.182 115.700 -0.191 0.000 2.368 37 S HA -0.113 4.355 4.470 -0.002 0.000 0.224 37 S C 1.892 176.349 174.600 -0.237 0.000 1.029 37 S CA 1.336 59.434 58.200 -0.171 0.000 0.988 37 S CB -0.437 62.668 63.200 -0.159 0.000 0.838 37 S HN 0.345 nan 8.310 nan 0.000 0.462 38 V N 2.695 122.359 119.914 -0.417 0.000 2.332 38 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 38 V C 2.054 177.964 176.094 -0.306 0.000 1.055 38 V CA 1.873 63.934 62.300 -0.399 0.000 1.038 38 V CB -0.737 30.794 31.823 -0.487 0.000 0.651 38 V HN 0.385 nan 8.190 nan 0.000 0.450 39 D N -1.132 119.114 120.400 -0.256 0.000 2.144 39 D HA -0.203 4.436 4.640 -0.002 0.000 0.199 39 D C 1.902 178.102 176.300 -0.166 0.000 0.984 39 D CA 1.562 55.445 54.000 -0.195 0.000 0.834 39 D CB -0.320 40.390 40.800 -0.149 0.000 0.955 39 D HN 0.608 nan 8.370 nan 0.000 0.465 40 Y N 1.669 121.833 120.300 -0.227 0.000 2.145 40 Y HA -0.222 4.327 4.550 -0.002 0.000 0.286 40 Y C 2.189 177.926 175.900 -0.273 0.000 1.145 40 Y CA 1.218 59.196 58.100 -0.204 0.000 1.148 40 Y CB -0.439 37.916 38.460 -0.176 0.000 0.981 40 Y HN -0.199 nan 8.280 nan 0.000 0.507 41 V N 1.161 120.789 119.914 -0.476 0.000 2.358 41 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 41 V C 2.457 178.150 176.094 -0.670 0.000 1.047 41 V CA 2.325 64.189 62.300 -0.726 0.000 1.035 41 V CB -0.742 30.572 31.823 -0.848 0.000 0.658 41 V HN 0.365 nan 8.190 nan 0.000 0.452 42 K N 0.269 120.376 120.400 -0.489 0.000 2.097 42 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 42 K C 2.158 178.588 176.600 -0.283 0.000 1.049 42 K CA 1.461 57.538 56.287 -0.351 0.000 0.933 42 K CB -0.263 32.095 32.500 -0.237 0.000 0.717 42 K HN 0.437 nan 8.250 nan 0.000 0.442 43 A N 1.564 124.206 122.820 -0.297 0.000 1.930 43 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 43 A C 1.861 179.299 177.584 -0.243 0.000 1.175 43 A CA 1.256 53.157 52.037 -0.227 0.000 0.627 43 A CB -0.239 18.637 19.000 -0.207 0.000 0.815 43 A HN 0.170 nan 8.150 nan 0.000 0.443 44 K N 0.002 120.176 120.400 -0.377 0.000 2.025 44 K HA -0.026 4.293 4.320 -0.002 0.000 0.207 44 K C 1.892 178.363 176.600 -0.214 0.000 1.049 44 K CA 1.182 57.276 56.287 -0.321 0.000 0.933 44 K CB -0.751 31.471 32.500 -0.463 0.000 0.714 44 K HN 0.545 nan 8.250 nan 0.000 0.438 45 L N 1.257 122.316 121.223 -0.274 0.000 2.046 45 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 45 L C 2.027 178.942 176.870 0.075 0.000 1.077 45 L CA 1.164 55.912 54.840 -0.154 0.000 0.747 45 L CB -0.479 41.389 42.059 -0.319 0.000 0.896 45 L HN 0.086 nan 8.230 nan 0.000 0.432 46 D N 0.345 120.746 120.400 0.002 0.000 2.117 46 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 46 D C 2.247 178.588 176.300 0.068 0.000 0.987 46 D CA 1.561 55.594 54.000 0.056 0.000 0.829 46 D CB -0.017 40.784 40.800 0.001 0.000 0.961 46 D HN 0.322 nan 8.370 nan 0.000 0.460 47 A N 0.751 123.586 122.820 0.025 0.000 2.015 47 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 47 A C 2.182 179.815 177.584 0.082 0.000 1.163 47 A CA 1.742 53.798 52.037 0.031 0.000 0.646 47 A CB -0.364 18.631 19.000 -0.009 0.000 0.806 47 A HN 0.222 nan 8.150 nan 0.000 0.448 48 A N -2.137 120.764 122.820 0.136 0.000 2.208 48 A HA 0.411 4.730 4.320 -0.002 0.000 0.209 48 A C 1.737 179.510 177.584 0.315 0.000 1.161 48 A CA 1.331 53.498 52.037 0.215 0.000 0.782 48 A CB -0.591 18.556 19.000 0.244 0.000 0.816 48 A HN 1.761 nan 8.150 nan 0.000 0.477 49 G N -2.837 106.125 108.800 0.270 0.000 2.192 49 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.193 49 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.193 49 G C 0.008 175.005 174.900 0.162 0.000 0.999 49 G CA -0.080 45.134 45.100 0.191 0.000 0.659 49 G HN 0.323 nan 8.290 nan 0.000 0.503 50 Y N 1.550 122.027 120.300 0.296 0.000 2.457 50 Y HA 0.470 5.019 4.550 -0.002 0.000 0.341 50 Y C 1.326 177.321 175.900 0.158 0.000 1.240 50 Y CA 0.947 59.219 58.100 0.288 0.000 1.437 50 Y CB 0.827 39.450 38.460 0.271 0.000 1.328 50 Y HN -0.001 nan 8.280 nan 0.000 0.588 51 T N 2.568 117.301 114.554 0.297 0.000 2.762 51 T HA 0.275 4.624 4.350 -0.002 0.000 0.303 51 T C -0.106 174.739 174.700 0.243 0.000 0.977 51 T CA -0.786 61.435 62.100 0.201 0.000 0.961 51 T CB -0.307 68.653 68.868 0.154 0.000 0.944 51 T HN 0.677 nan 8.240 nan 0.000 0.481 52 T N 0.939 115.605 114.554 0.187 0.000 2.929 52 T HA 0.712 5.061 4.350 -0.002 0.000 0.284 52 T C -0.186 174.603 174.700 0.148 0.000 1.014 52 T CA -0.780 61.422 62.100 0.169 0.000 1.051 52 T CB 1.486 70.414 68.868 0.101 0.000 1.028 52 T HN 0.332 nan 8.240 nan 0.000 0.485 53 T N 2.390 117.046 114.554 0.169 0.000 2.886 53 T HA 0.496 4.845 4.350 -0.002 0.000 0.292 53 T C -0.574 174.236 174.700 0.185 0.000 1.012 53 T CA -0.698 61.508 62.100 0.176 0.000 0.982 53 T CB 1.101 70.099 68.868 0.217 0.000 1.018 53 T HN 0.579 nan 8.240 nan 0.000 0.451 54 L N 3.075 124.402 121.223 0.172 0.000 2.262 54 L HA 0.436 4.774 4.340 -0.002 0.000 0.288 54 L C 0.321 177.348 176.870 0.263 0.000 1.035 54 L CA -0.494 54.468 54.840 0.202 0.000 0.820 54 L CB 1.276 43.424 42.059 0.149 0.000 1.204 54 L HN 0.562 nan 8.230 nan 0.000 0.424 55 Q N 4.447 124.446 119.800 0.331 0.000 2.360 55 Q HA 0.222 4.561 4.340 -0.002 0.000 0.254 55 Q C -0.676 175.494 176.000 0.283 0.000 0.975 55 Q CA -0.396 55.627 55.803 0.365 0.000 0.912 55 Q CB 1.214 30.258 28.738 0.509 0.000 1.212 55 Q HN 0.539 nan 8.270 nan 0.000 0.452 56 Q N 3.755 123.643 119.800 0.146 0.000 2.230 56 Q HA 0.515 4.854 4.340 -0.002 0.000 0.248 56 Q C -1.285 174.560 176.000 -0.259 0.000 0.915 56 Q CA -0.501 55.223 55.803 -0.132 0.000 0.900 56 Q CB 0.693 29.375 28.738 -0.093 0.000 1.229 56 Q HN 0.594 nan 8.270 nan 0.000 0.439 57 F N -1.469 118.191 119.950 -0.484 0.000 2.685 57 F HA 0.647 5.173 4.527 -0.002 0.000 0.315 57 F C -1.304 174.306 175.800 -0.318 0.000 1.126 57 F CA -1.007 56.625 58.000 -0.614 0.000 0.950 57 F CB 1.476 39.760 39.000 -1.194 0.000 1.360 57 F HN 0.246 nan 8.300 nan 0.000 0.469 58 T N 1.070 115.673 114.554 0.082 0.000 2.812 58 T HA 0.614 4.963 4.350 -0.002 0.000 0.282 58 T C -1.188 173.622 174.700 0.183 0.000 0.990 58 T CA -0.701 61.442 62.100 0.073 0.000 0.960 58 T CB 1.342 70.230 68.868 0.033 0.000 0.948 58 T HN 0.786 nan 8.240 nan 0.000 0.438 59 S N 1.574 117.395 115.700 0.203 0.000 2.619 59 S HA 0.574 5.043 4.470 -0.002 0.000 0.280 59 S C 0.735 175.434 174.600 0.165 0.000 1.150 59 S CA 0.288 58.571 58.200 0.138 0.000 0.978 59 S CB 0.669 63.893 63.200 0.041 0.000 1.041 59 S HN 1.365 nan 8.310 nan 0.000 0.485 60 G N 2.784 111.638 108.800 0.089 0.000 2.246 60 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.273 60 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.273 60 G C 1.248 176.195 174.900 0.078 0.000 1.055 60 G CA 0.732 45.882 45.100 0.083 0.000 0.851 60 G HN 2.202 nan 8.290 nan 0.000 0.500 61 G N -2.281 106.556 108.800 0.062 0.000 2.166 61 G HA2 0.203 4.162 3.960 -0.002 0.000 0.260 61 G HA3 0.203 4.162 3.960 -0.002 0.000 0.260 61 G C 0.603 175.517 174.900 0.023 0.000 0.986 61 G CA 1.367 46.489 45.100 0.036 0.000 0.683 61 G HN 2.418 nan 8.290 nan 0.000 0.527 62 A N -0.678 122.169 122.820 0.045 0.000 2.401 62 A HA 0.847 5.166 4.320 -0.002 0.000 0.310 62 A C 0.198 177.736 177.584 -0.078 0.000 1.075 62 A CA 0.325 52.337 52.037 -0.041 0.000 0.746 62 A CB 1.243 20.165 19.000 -0.129 0.000 1.277 62 A HN 0.668 nan 8.150 nan 0.000 0.425 63 T N 1.622 116.065 114.554 -0.186 0.000 2.814 63 T HA 0.510 4.859 4.350 -0.002 0.000 0.297 63 T C 0.640 175.011 174.700 -0.548 0.000 0.956 63 T CA 0.663 62.552 62.100 -0.352 0.000 1.123 63 T CB 0.966 69.621 68.868 -0.355 0.000 0.902 63 T HN 0.991 nan 8.240 nan 0.000 0.528 64 G N 1.609 109.891 108.800 -0.864 0.000 2.568 64 G HA2 0.703 4.662 3.960 -0.002 0.000 0.313 64 G HA3 0.703 4.662 3.960 -0.002 0.000 0.313 64 G C -1.851 172.112 174.900 -1.562 0.000 1.227 64 G CA -0.709 43.724 45.100 -1.112 0.000 0.979 64 G HN 0.617 nan 8.290 nan 0.000 0.486 65 Y N -0.683 119.368 120.300 -0.415 0.000 2.544 65 Y HA 0.450 5.000 4.550 -0.001 0.000 0.342 65 Y C -0.181 175.957 175.900 0.398 0.000 1.062 65 Y CA -1.269 56.825 58.100 -0.011 0.000 1.023 65 Y CB 2.289 40.828 38.460 0.132 0.000 1.308 65 Y HN 0.338 nan 8.280 nan 0.000 0.457 66 N N 1.726 120.791 118.700 0.609 0.000 2.319 66 N HA 0.537 5.276 4.740 -0.002 0.000 0.305 66 N C -1.858 173.906 175.510 0.423 0.000 1.103 66 N CA -0.718 52.698 53.050 0.610 0.000 0.815 66 N CB 2.666 41.581 38.487 0.713 0.000 1.288 66 N HN 0.597 nan 8.380 nan 0.000 0.493 67 L N 2.526 123.946 121.223 0.327 0.000 2.305 67 L HA 0.582 4.921 4.340 -0.002 0.000 0.284 67 L C -1.278 175.748 176.870 0.260 0.000 1.013 67 L CA -0.448 54.541 54.840 0.248 0.000 0.819 67 L CB 0.657 42.804 42.059 0.147 0.000 1.227 67 L HN 0.342 nan 8.230 nan 0.000 0.417 68 I N 4.852 125.564 120.570 0.237 0.000 2.441 68 I HA 0.688 4.857 4.170 -0.002 0.000 0.295 68 I C -0.030 176.250 176.117 0.272 0.000 0.994 68 I CA -0.720 60.712 61.300 0.220 0.000 1.144 68 I CB 1.359 39.511 38.000 0.254 0.000 1.314 68 I HN 0.787 nan 8.210 nan 0.000 0.445 69 A N 6.663 129.681 122.820 0.330 0.000 2.332 69 A HA 0.585 4.904 4.320 -0.002 0.000 0.300 69 A C -0.626 177.262 177.584 0.506 0.000 1.153 69 A CA -0.730 51.542 52.037 0.392 0.000 0.764 69 A CB 0.755 19.934 19.000 0.298 0.000 1.174 69 A HN 0.727 nan 8.150 nan 0.000 0.467 70 N N 2.133 121.138 118.700 0.509 0.000 2.400 70 N HA 0.176 4.915 4.740 -0.002 0.000 0.288 70 N C -1.103 174.708 175.510 0.502 0.000 1.024 70 N CA -0.185 53.146 53.050 0.467 0.000 0.894 70 N CB 1.647 40.402 38.487 0.446 0.000 1.173 70 N HN 0.858 nan 8.380 nan 0.000 0.487 71 W N 5.037 126.383 121.300 0.077 0.000 2.358 71 W HA 0.251 4.910 4.660 -0.002 0.000 0.307 71 W C -2.428 174.061 176.519 -0.049 0.000 1.203 71 W CA -1.553 55.660 57.345 -0.221 0.000 1.279 71 W CB 0.770 30.084 29.460 -0.243 0.000 1.264 71 W HN 0.328 nan 8.180 nan 0.000 0.474 72 P HA 0.141 nan 4.420 nan 0.000 0.264 72 P C 0.221 177.305 177.300 -0.360 0.000 1.183 72 P CA 1.267 64.183 63.100 -0.307 0.000 0.763 72 P CB 0.631 32.100 31.700 -0.384 0.000 0.807 73 G N 1.019 109.746 108.800 -0.122 0.000 2.498 73 G HA2 0.458 4.417 3.960 -0.002 0.000 0.651 73 G HA3 0.458 4.417 3.960 -0.002 0.000 0.651 73 G C -0.202 174.726 174.900 0.046 0.000 1.284 73 G CA 0.134 45.175 45.100 -0.099 0.000 0.950 73 G HN 1.048 nan 8.290 nan 0.000 0.511 74 G N -0.976 107.818 108.800 -0.010 0.000 2.781 74 G HA2 0.370 4.329 3.960 -0.002 0.000 0.683 74 G HA3 0.370 4.329 3.960 -0.002 0.000 0.683 74 G C -0.354 174.559 174.900 0.020 0.000 1.390 74 G CA 0.827 45.940 45.100 0.021 0.000 0.850 74 G HN 1.991 nan 8.290 nan 0.000 0.557 75 D N 1.201 121.613 120.400 0.020 0.000 2.358 75 D HA 0.323 4.962 4.640 -0.002 0.000 0.258 75 D C 0.044 176.352 176.300 0.013 0.000 1.223 75 D CA -1.429 52.575 54.000 0.007 0.000 0.886 75 D CB 1.196 42.001 40.800 0.008 0.000 1.120 75 D HN 0.131 nan 8.370 nan 0.000 0.482 76 P HA -0.092 nan 4.420 nan 0.000 0.225 76 P C 0.461 177.754 177.300 -0.012 0.000 1.148 76 P CA 0.567 63.632 63.100 -0.059 0.000 0.779 76 P CB 0.478 32.127 31.700 -0.085 0.000 0.780 77 N N 0.062 118.764 118.700 0.002 0.000 2.398 77 N HA 0.032 4.771 4.740 -0.002 0.000 0.188 77 N C 0.195 175.723 175.510 0.030 0.000 1.122 77 N CA 0.535 53.594 53.050 0.015 0.000 0.866 77 N CB 0.254 38.745 38.487 0.008 0.000 0.970 77 N HN 0.328 nan 8.380 nan 0.000 0.462 78 K N 0.828 121.251 120.400 0.040 0.000 2.664 78 K HA 0.363 4.682 4.320 -0.002 0.000 0.234 78 K C -1.217 175.423 176.600 0.067 0.000 0.980 78 K CA -0.286 56.028 56.287 0.045 0.000 0.996 78 K CB 2.394 34.911 32.500 0.028 0.000 1.190 78 K HN -0.263 nan 8.250 nan 0.000 0.479 79 V N 3.720 123.685 119.914 0.086 0.000 2.398 79 V HA 0.353 4.472 4.120 -0.002 0.000 0.286 79 V C -0.600 175.524 176.094 0.050 0.000 1.026 79 V CA -0.952 61.414 62.300 0.110 0.000 0.868 79 V CB 1.455 33.387 31.823 0.182 0.000 0.982 79 V HN 0.516 nan 8.190 nan 0.000 0.443 80 L N 6.614 127.822 121.223 -0.025 0.000 2.287 80 L HA 0.648 4.987 4.340 -0.002 0.000 0.287 80 L C -0.301 176.471 176.870 -0.164 0.000 1.022 80 L CA 0.210 55.002 54.840 -0.081 0.000 0.814 80 L CB 1.178 43.168 42.059 -0.115 0.000 1.217 80 L HN 0.621 nan 8.230 nan 0.000 0.420 81 M N 4.324 123.855 119.600 -0.115 0.000 2.578 81 M HA 0.807 5.286 4.480 -0.002 0.000 0.321 81 M C -0.600 175.568 176.300 -0.220 0.000 1.182 81 M CA -0.668 54.544 55.300 -0.147 0.000 0.965 81 M CB 2.129 34.773 32.600 0.073 0.000 1.694 81 M HN 0.724 nan 8.290 nan 0.000 0.461 82 A N 1.179 123.840 122.820 -0.264 0.000 2.486 82 A HA 0.965 5.284 4.320 -0.002 0.000 0.300 82 A C -0.708 176.808 177.584 -0.113 0.000 1.048 82 A CA -0.472 51.450 52.037 -0.191 0.000 0.696 82 A CB 1.842 20.876 19.000 0.058 0.000 1.278 82 A HN 0.934 nan 8.150 nan 0.000 0.405 83 G N -0.786 107.976 108.800 -0.064 0.000 2.687 83 G HA2 0.943 4.902 3.960 -0.002 0.000 0.291 83 G HA3 0.943 4.902 3.960 -0.002 0.000 0.291 83 G C -1.008 173.944 174.900 0.088 0.000 1.420 83 G CA 0.073 45.123 45.100 -0.083 0.000 0.796 83 G HN 2.174 nan 8.290 nan 0.000 0.485 84 A N -0.225 122.562 122.820 -0.055 0.000 2.555 84 A HA 0.665 4.984 4.320 -0.002 0.000 0.297 84 A C -0.761 176.995 177.584 0.288 0.000 1.060 84 A CA -0.592 51.552 52.037 0.179 0.000 0.710 84 A CB 0.496 19.530 19.000 0.057 0.000 1.282 84 A HN 1.997 nan 8.150 nan 0.000 0.399 85 H N 0.599 119.933 119.070 0.439 0.000 2.683 85 H HA 0.514 5.069 4.556 -0.001 0.000 0.339 85 H C 0.292 175.867 175.328 0.412 0.000 1.081 85 H CA -0.366 55.964 56.048 0.472 0.000 1.432 85 H CB 0.798 30.815 29.762 0.425 0.000 1.462 85 H HN 0.547 nan 8.280 nan 0.000 0.557 86 L N 2.077 123.616 121.223 0.528 0.000 2.607 86 L HA 0.144 4.483 4.340 -0.002 0.000 0.228 86 L C -0.201 177.017 176.870 0.580 0.000 1.123 86 L CA 0.065 55.203 54.840 0.496 0.000 0.890 86 L CB -0.473 41.909 42.059 0.538 0.000 1.103 86 L HN 0.926 nan 8.230 nan 0.000 0.468 87 D N -0.554 120.191 120.400 0.576 0.000 2.294 87 D HA 0.319 4.958 4.640 -0.002 0.000 0.250 87 D C -0.140 176.382 176.300 0.370 0.000 1.058 87 D CA -0.094 54.154 54.000 0.414 0.000 0.950 87 D CB 1.476 42.332 40.800 0.093 0.000 1.158 87 D HN 0.175 nan 8.370 nan 0.000 0.453 88 S N -0.517 115.337 115.700 0.257 0.000 2.677 88 S HA 0.616 5.085 4.470 -0.002 0.000 0.304 88 S C 0.361 175.018 174.600 0.095 0.000 1.108 88 S CA -0.738 57.578 58.200 0.193 0.000 0.944 88 S CB 1.023 64.314 63.200 0.152 0.000 1.127 88 S HN 0.617 nan 8.310 nan 0.000 0.511 89 V N 0.073 119.989 119.914 0.004 0.000 3.319 89 V HA 0.431 4.550 4.120 -0.002 0.000 0.303 89 V C 1.401 177.483 176.094 -0.021 0.000 1.094 89 V CA 0.074 62.319 62.300 -0.092 0.000 1.106 89 V CB 0.439 32.093 31.823 -0.281 0.000 1.099 89 V HN 1.248 nan 8.190 nan 0.000 0.476 90 S N -0.384 115.302 115.700 -0.024 0.000 2.561 90 S HA -0.095 4.374 4.470 -0.002 0.000 0.225 90 S C 1.700 176.302 174.600 0.004 0.000 0.977 90 S CA 0.652 58.855 58.200 0.004 0.000 0.926 90 S CB -0.703 62.501 63.200 0.006 0.000 0.769 90 S HN 1.387 nan 8.310 nan 0.000 0.533 91 S N 0.409 116.105 115.700 -0.007 0.000 2.489 91 S HA 0.449 4.918 4.470 -0.002 0.000 0.228 91 S C 0.948 175.562 174.600 0.023 0.000 0.995 91 S CA 0.305 58.508 58.200 0.007 0.000 0.934 91 S CB -0.287 62.915 63.200 0.003 0.000 0.771 91 S HN 0.864 nan 8.310 nan 0.000 0.522 92 G N -0.766 108.053 108.800 0.032 0.000 2.561 92 G HA2 0.590 4.549 3.960 -0.002 0.000 0.310 92 G HA3 0.590 4.549 3.960 -0.002 0.000 0.310 92 G C 0.278 175.210 174.900 0.054 0.000 1.292 92 G CA -0.229 44.897 45.100 0.043 0.000 0.811 92 G HN 0.430 nan 8.290 nan 0.000 0.482 93 A N -0.997 121.856 122.820 0.055 0.000 2.167 93 A HA 0.454 4.773 4.320 -0.002 0.000 0.214 93 A C 1.956 179.588 177.584 0.081 0.000 1.151 93 A CA 1.660 53.731 52.037 0.058 0.000 0.735 93 A CB -0.886 18.138 19.000 0.040 0.000 0.802 93 A HN 2.696 nan 8.150 nan 0.000 0.467 94 G N 0.119 108.978 108.800 0.099 0.000 2.371 94 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.299 94 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.299 94 G C 0.546 175.515 174.900 0.115 0.000 1.014 94 G CA 0.390 45.569 45.100 0.132 0.000 1.097 94 G HN 0.267 nan 8.290 nan 0.000 0.512 95 I N 0.316 120.943 120.570 0.095 0.000 2.233 95 I HA -0.087 4.082 4.170 -0.002 0.000 0.243 95 I C 2.417 178.587 176.117 0.088 0.000 1.093 95 I CA 1.918 63.264 61.300 0.077 0.000 1.380 95 I CB -0.904 37.130 38.000 0.056 0.000 1.067 95 I HN 0.447 nan 8.210 nan 0.000 0.413 96 N N 0.584 119.347 118.700 0.104 0.000 2.250 96 N HA -0.143 4.596 4.740 -0.002 0.000 0.181 96 N C 0.331 175.930 175.510 0.149 0.000 1.017 96 N CA 0.908 54.024 53.050 0.110 0.000 0.866 96 N CB 0.071 38.621 38.487 0.105 0.000 0.985 96 N HN 0.133 nan 8.380 nan 0.000 0.429 97 D N -0.321 120.198 120.400 0.197 0.000 2.462 97 D HA 0.224 4.863 4.640 -0.002 0.000 0.249 97 D C -1.208 175.216 176.300 0.207 0.000 1.117 97 D CA -0.339 53.818 54.000 0.261 0.000 0.900 97 D CB -0.381 40.670 40.800 0.419 0.000 1.039 97 D HN 0.116 nan 8.370 nan 0.000 0.516 98 N N 1.824 120.556 118.700 0.054 0.000 2.622 98 N HA 0.240 4.979 4.740 -0.002 0.000 0.304 98 N C 1.235 176.754 175.510 0.014 0.000 1.844 98 N CA -0.229 52.797 53.050 -0.040 0.000 0.886 98 N CB 0.529 38.758 38.487 -0.430 0.000 1.366 98 N HN 0.335 nan 8.380 nan 0.000 0.491 99 G N -0.527 108.314 108.800 0.069 0.000 2.432 99 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.219 99 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.219 99 G C 1.536 176.489 174.900 0.088 0.000 1.135 99 G CA 1.193 46.342 45.100 0.082 0.000 0.767 99 G HN 0.491 nan 8.290 nan 0.000 0.550 100 S N 0.852 116.601 115.700 0.082 0.000 2.351 100 S HA -0.040 4.429 4.470 -0.002 0.000 0.220 100 S C 2.503 177.153 174.600 0.084 0.000 1.035 100 S CA 1.777 60.024 58.200 0.078 0.000 1.031 100 S CB -1.139 62.105 63.200 0.074 0.000 0.928 100 S HN 0.433 nan 8.310 nan 0.000 0.433 101 G N 0.903 109.766 108.800 0.105 0.000 2.408 101 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.217 101 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.217 101 G C 1.619 176.583 174.900 0.107 0.000 1.150 101 G CA 0.925 46.101 45.100 0.127 0.000 0.776 101 G HN 0.575 nan 8.290 nan 0.000 0.542 102 S N 0.960 116.748 115.700 0.147 0.000 2.368 102 S HA -0.032 4.437 4.470 -0.002 0.000 0.225 102 S C 2.747 177.515 174.600 0.280 0.000 1.030 102 S CA 1.227 59.600 58.200 0.289 0.000 0.999 102 S CB -0.302 63.092 63.200 0.322 0.000 0.844 102 S HN 0.575 nan 8.310 nan 0.000 0.459 103 A N 1.214 124.125 122.820 0.152 0.000 1.929 103 A HA 0.256 4.575 4.320 -0.002 0.000 0.216 103 A C 2.300 179.939 177.584 0.092 0.000 1.176 103 A CA 1.459 53.573 52.037 0.128 0.000 0.628 103 A CB -0.866 18.235 19.000 0.169 0.000 0.816 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 A N -0.526 122.309 122.820 0.024 0.000 1.929 104 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 104 A C 2.179 179.669 177.584 -0.157 0.000 1.176 104 A CA 1.625 53.615 52.037 -0.079 0.000 0.628 104 A CB -0.757 18.148 19.000 -0.158 0.000 0.816 104 A HN 0.343 nan 8.150 nan 0.000 0.444 105 V N -0.097 119.729 119.914 -0.146 0.000 2.358 105 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 105 V C 2.485 178.513 176.094 -0.111 0.000 1.047 105 V CA 1.822 64.006 62.300 -0.195 0.000 1.035 105 V CB -0.794 30.872 31.823 -0.262 0.000 0.658 105 V HN 0.609 nan 8.190 nan 0.000 0.452 106 L N 0.644 121.938 121.223 0.118 0.000 2.017 106 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 106 L C 2.347 179.098 176.870 -0.198 0.000 1.073 106 L CA 2.306 57.117 54.840 -0.047 0.000 0.745 106 L CB -0.788 41.085 42.059 -0.310 0.000 0.894 106 L HN 0.347 nan 8.230 nan 0.000 0.432 107 E N -0.844 119.307 120.200 -0.082 0.000 2.150 107 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 107 E C 2.015 178.564 176.600 -0.084 0.000 0.985 107 E CA 1.697 58.096 56.400 -0.002 0.000 0.814 107 E CB -0.367 29.387 29.700 0.090 0.000 0.752 107 E HN 0.555 nan 8.360 nan 0.000 0.466 108 T N -0.015 114.453 114.554 -0.143 0.000 2.746 108 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 108 T C 1.784 176.351 174.700 -0.221 0.000 1.039 108 T CA 1.405 63.438 62.100 -0.112 0.000 1.142 108 T CB -0.436 68.377 68.868 -0.092 0.000 0.866 108 T HN 0.337 nan 8.240 nan 0.000 0.444 109 A N 1.202 123.667 122.820 -0.592 0.000 1.933 109 A HA 0.021 4.340 4.320 -0.002 0.000 0.218 109 A C 2.258 179.665 177.584 -0.296 0.000 1.175 109 A CA 1.168 52.729 52.037 -0.793 0.000 0.628 109 A CB -0.777 17.437 19.000 -1.309 0.000 0.814 109 A HN 0.491 nan 8.150 nan 0.000 0.444 110 L N -0.941 120.154 121.223 -0.214 0.000 2.141 110 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 110 L C 3.004 179.857 176.870 -0.028 0.000 1.094 110 L CA 0.847 55.640 54.840 -0.078 0.000 0.763 110 L CB -0.515 41.513 42.059 -0.051 0.000 0.908 110 L HN 0.418 nan 8.230 nan 0.000 0.437 111 A N -0.247 122.570 122.820 -0.005 0.000 1.969 111 A HA -0.117 4.201 4.320 -0.002 0.000 0.218 111 A C 2.366 180.063 177.584 0.188 0.000 1.169 111 A CA 1.404 53.489 52.037 0.080 0.000 0.635 111 A CB -0.672 18.378 19.000 0.084 0.000 0.810 111 A HN 0.176 nan 8.150 nan 0.000 0.445 112 V N -0.462 119.515 119.914 0.105 0.000 2.295 112 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 112 V C 2.855 178.844 176.094 -0.174 0.000 1.049 112 V CA 2.405 64.666 62.300 -0.064 0.000 1.024 112 V CB -0.700 30.845 31.823 -0.464 0.000 0.648 112 V HN 0.679 nan 8.190 nan 0.000 0.447 113 S N -0.562 114.945 115.700 -0.322 0.000 2.368 113 S HA -0.188 4.281 4.470 -0.002 0.000 0.224 113 S C 2.163 176.823 174.600 0.099 0.000 1.029 113 S CA 1.401 59.535 58.200 -0.109 0.000 0.988 113 S CB -0.256 62.930 63.200 -0.023 0.000 0.838 113 S HN 0.543 nan 8.310 nan 0.000 0.462 114 R N 0.503 121.046 120.500 0.073 0.000 2.120 114 R HA 0.017 4.356 4.340 -0.002 0.000 0.234 114 R C 2.315 178.681 176.300 0.109 0.000 1.123 114 R CA 1.246 57.396 56.100 0.084 0.000 0.975 114 R CB -0.411 29.920 30.300 0.052 0.000 0.866 114 R HN 0.487 nan 8.270 nan 0.000 0.446 115 A N 0.064 122.976 122.820 0.154 0.000 2.208 115 A HA 0.188 4.507 4.320 -0.002 0.000 0.209 115 A C 1.356 179.079 177.584 0.232 0.000 1.161 115 A CA 0.681 52.831 52.037 0.189 0.000 0.782 115 A CB -0.030 19.137 19.000 0.278 0.000 0.816 115 A HN 0.421 nan 8.150 nan 0.000 0.477 116 G N -1.581 107.367 108.800 0.247 0.000 2.221 116 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.265 116 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.265 116 G C -0.044 175.057 174.900 0.336 0.000 1.041 116 G CA 0.360 45.621 45.100 0.268 0.000 0.807 116 G HN 0.732 nan 8.290 nan 0.000 0.502 117 Y N 0.458 120.884 120.300 0.210 0.000 2.442 117 Y HA 0.466 5.015 4.550 -0.002 0.000 0.330 117 Y C 0.585 176.612 175.900 0.212 0.000 1.129 117 Y CA -0.611 57.581 58.100 0.154 0.000 1.365 117 Y CB 0.954 39.406 38.460 -0.014 0.000 1.233 117 Y HN 0.355 nan 8.280 nan 0.000 0.529 118 Q N 9.250 128.958 119.800 -0.153 0.000 2.607 118 Q HA 0.378 4.717 4.340 -0.002 0.000 0.247 118 Q C -2.705 172.955 176.000 -0.566 0.000 1.033 118 Q CA -2.253 53.404 55.803 -0.243 0.000 0.769 118 Q CB 0.721 29.419 28.738 -0.067 0.000 1.169 118 Q HN 0.443 nan 8.270 nan 0.000 0.508 119 P HA 0.035 nan 4.420 nan 0.000 0.271 119 P C -0.341 176.789 177.300 -0.283 0.000 1.218 119 P CA -0.058 62.581 63.100 -0.767 0.000 0.780 119 P CB 1.192 32.464 31.700 -0.714 0.000 0.901 120 D N 0.888 121.198 120.400 -0.151 0.000 2.117 120 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 120 D C 0.554 176.823 176.300 -0.051 0.000 0.982 120 D CA 1.480 55.439 54.000 -0.069 0.000 0.828 120 D CB 0.121 40.905 40.800 -0.026 0.000 0.967 120 D HN 0.430 nan 8.370 nan 0.000 0.464 121 K N 0.540 120.907 120.400 -0.056 0.000 2.174 121 K HA 0.150 4.469 4.320 -0.002 0.000 0.275 121 K C -0.066 176.526 176.600 -0.014 0.000 1.015 121 K CA -0.556 55.718 56.287 -0.020 0.000 0.933 121 K CB 1.123 33.608 32.500 -0.026 0.000 1.025 121 K HN 0.070 nan 8.250 nan 0.000 0.463 122 H N 2.388 121.431 119.070 -0.045 0.000 2.886 122 H HA 0.105 4.660 4.556 -0.002 0.000 0.329 122 H C -0.758 174.552 175.328 -0.031 0.000 1.044 122 H CA 0.168 56.200 56.048 -0.026 0.000 1.456 122 H CB 0.312 30.070 29.762 -0.005 0.000 1.464 122 H HN 0.316 nan 8.280 nan 0.000 0.573 123 L N 6.339 127.226 121.223 -0.559 0.000 2.307 123 L HA 0.469 4.808 4.340 -0.002 0.000 0.282 123 L C 0.170 176.690 176.870 -0.584 0.000 1.051 123 L CA -0.602 53.941 54.840 -0.495 0.000 0.804 123 L CB 1.178 43.043 42.059 -0.323 0.000 1.197 123 L HN 0.651 nan 8.230 nan 0.000 0.431 124 R N 2.930 123.127 120.500 -0.504 0.000 2.514 124 R HA 0.513 4.852 4.340 -0.002 0.000 0.296 124 R C -1.752 174.272 176.300 -0.460 0.000 1.012 124 R CA -0.494 55.452 56.100 -0.257 0.000 0.897 124 R CB 1.318 31.624 30.300 0.011 0.000 1.184 124 R HN 0.310 nan 8.270 nan 0.000 0.440 125 F N 2.037 121.964 119.950 -0.038 0.000 2.470 125 F HA 0.779 5.305 4.527 -0.001 0.000 0.329 125 F C 0.301 175.856 175.800 -0.410 0.000 1.072 125 F CA -0.533 57.300 58.000 -0.279 0.000 0.989 125 F CB 2.342 41.150 39.000 -0.319 0.000 1.193 125 F HN 0.598 nan 8.300 nan 0.000 0.481 126 A N 2.010 124.442 122.820 -0.646 0.000 2.486 126 A HA 0.658 4.977 4.320 -0.002 0.000 0.300 126 A C -2.025 174.839 177.584 -1.200 0.000 1.048 126 A CA -0.625 50.918 52.037 -0.824 0.000 0.696 126 A CB 1.268 19.522 19.000 -1.243 0.000 1.278 126 A HN 0.759 nan 8.150 nan 0.000 0.405 127 W N 2.042 123.024 121.300 -0.530 0.000 2.411 127 W HA 0.405 5.064 4.660 -0.002 0.000 0.317 127 W C -1.345 175.091 176.519 -0.137 0.000 1.030 127 W CA -0.661 56.514 57.345 -0.283 0.000 1.239 127 W CB 1.433 30.846 29.460 -0.079 0.000 1.304 127 W HN 0.755 nan 8.180 nan 0.000 0.437 128 W N 2.049 123.606 121.300 0.428 0.000 2.315 128 W HA 0.515 5.175 4.660 -0.001 0.000 0.316 128 W C 0.807 177.602 176.519 0.460 0.000 1.211 128 W CA -0.470 57.119 57.345 0.407 0.000 1.201 128 W CB 0.912 30.556 29.460 0.306 0.000 1.184 128 W HN 0.338 nan 8.180 nan 0.000 0.544 129 G N 0.762 109.990 108.800 0.713 0.000 2.462 129 G HA2 0.479 4.438 3.960 -0.002 0.000 0.319 129 G HA3 0.479 4.438 3.960 -0.002 0.000 0.319 129 G C 0.401 175.476 174.900 0.291 0.000 1.171 129 G CA -0.345 44.984 45.100 0.382 0.000 0.920 129 G HN 1.305 nan 8.290 nan 0.000 0.499 130 A N -0.397 122.450 122.820 0.045 0.000 2.748 130 A HA -0.182 4.137 4.320 -0.002 0.000 0.297 130 A C 1.629 179.177 177.584 -0.059 0.000 1.508 130 A CA 1.504 53.514 52.037 -0.046 0.000 0.799 130 A CB -1.456 17.445 19.000 -0.165 0.000 1.011 130 A HN 0.805 nan 8.150 nan 0.000 0.500 131 E N 0.112 120.303 120.200 -0.015 0.000 2.150 131 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 131 E C 1.473 177.968 176.600 -0.174 0.000 0.985 131 E CA 1.395 57.716 56.400 -0.133 0.000 0.814 131 E CB -0.076 29.440 29.700 -0.307 0.000 0.752 131 E HN 0.777 nan 8.360 nan 0.000 0.466 132 E N 0.238 120.358 120.200 -0.134 0.000 2.409 132 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 132 E C 1.700 178.245 176.600 -0.092 0.000 1.024 132 E CA 0.321 56.658 56.400 -0.104 0.000 0.861 132 E CB 0.017 29.667 29.700 -0.083 0.000 0.788 132 E HN 0.228 nan 8.360 nan 0.000 0.521 133 L N -0.576 120.585 121.223 -0.104 0.000 2.591 133 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 133 L C 1.052 177.859 176.870 -0.105 0.000 1.133 133 L CA 0.664 55.441 54.840 -0.105 0.000 0.880 133 L CB 0.417 42.384 42.059 -0.152 0.000 1.033 133 L HN 0.150 nan 8.230 nan 0.000 0.450 134 G N -0.467 108.267 108.800 -0.111 0.000 2.462 134 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.124 134 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.124 134 G C 0.367 175.181 174.900 -0.142 0.000 1.062 134 G CA -0.357 44.676 45.100 -0.111 0.000 0.764 134 G HN 0.111 nan 8.290 nan 0.000 0.485 135 L N -1.310 119.821 121.223 -0.154 0.000 3.717 135 L HA -0.263 4.076 4.340 -0.002 0.000 0.414 135 L C 1.989 178.724 176.870 -0.225 0.000 1.228 135 L CA 0.471 55.199 54.840 -0.187 0.000 0.918 135 L CB -1.803 40.137 42.059 -0.198 0.000 1.865 135 L HN 0.414 nan 8.230 nan 0.000 0.922 136 I N 0.355 120.789 120.570 -0.226 0.000 2.226 136 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 136 I C 2.590 178.420 176.117 -0.478 0.000 1.100 136 I CA 2.202 63.310 61.300 -0.320 0.000 1.374 136 I CB -1.271 36.532 38.000 -0.327 0.000 1.057 136 I HN 0.510 nan 8.210 nan 0.000 0.413 137 G N 0.966 109.531 108.800 -0.391 0.000 2.404 137 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 137 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 137 G C 1.800 176.611 174.900 -0.148 0.000 1.174 137 G CA 1.234 46.161 45.100 -0.288 0.000 0.780 137 G HN 0.521 nan 8.290 nan 0.000 0.537 138 S N 0.648 116.106 115.700 -0.402 0.000 2.383 138 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 138 S C 2.090 176.366 174.600 -0.541 0.000 1.026 138 S CA 1.468 59.136 58.200 -0.886 0.000 0.981 138 S CB -0.220 62.260 63.200 -1.199 0.000 0.818 138 S HN 0.413 nan 8.310 nan 0.000 0.472 139 K N 0.296 120.462 120.400 -0.389 0.000 2.097 139 K HA 0.046 4.365 4.320 -0.002 0.000 0.205 139 K C 1.810 178.261 176.600 -0.248 0.000 1.050 139 K CA 1.376 57.469 56.287 -0.323 0.000 0.938 139 K CB -0.379 31.966 32.500 -0.258 0.000 0.718 139 K HN 0.417 nan 8.250 nan 0.000 0.442 140 F N 0.485 120.231 119.950 -0.340 0.000 2.134 140 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 140 F C 2.224 177.945 175.800 -0.132 0.000 1.097 140 F CA 1.368 59.215 58.000 -0.256 0.000 1.264 140 F CB -0.304 38.470 39.000 -0.377 0.000 1.001 140 F HN 0.036 nan 8.300 nan 0.000 0.479 141 Y N 0.217 120.508 120.300 -0.014 0.000 2.145 141 Y HA -0.219 4.331 4.550 -0.002 0.000 0.286 141 Y C 2.260 178.028 175.900 -0.220 0.000 1.145 141 Y CA 2.151 60.254 58.100 0.006 0.000 1.148 141 Y CB -0.798 37.764 38.460 0.169 0.000 0.981 141 Y HN -0.080 nan 8.280 nan 0.000 0.507 142 V N 1.024 120.708 119.914 -0.383 0.000 2.343 142 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 142 V C 1.930 177.772 176.094 -0.419 0.000 1.051 142 V CA 2.117 64.115 62.300 -0.502 0.000 1.036 142 V CB -0.746 30.702 31.823 -0.625 0.000 0.654 142 V HN 0.465 nan 8.190 nan 0.000 0.451 143 N N 0.716 119.180 118.700 -0.393 0.000 2.364 143 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 143 N C 1.353 176.626 175.510 -0.395 0.000 1.022 143 N CA 0.989 53.824 53.050 -0.358 0.000 0.883 143 N CB -0.355 37.928 38.487 -0.341 0.000 0.965 143 N HN 0.537 nan 8.380 nan 0.000 0.438 144 N N 0.120 118.524 118.700 -0.493 0.000 2.205 144 N HA 0.039 4.777 4.740 -0.002 0.000 0.201 144 N C -0.363 174.937 175.510 -0.350 0.000 1.128 144 N CA -0.182 52.603 53.050 -0.442 0.000 0.867 144 N CB 0.846 38.982 38.487 -0.586 0.000 0.996 144 N HN 0.111 nan 8.380 nan 0.000 0.503 145 L N 3.020 124.000 121.223 -0.405 0.000 2.278 145 L HA 0.386 4.725 4.340 -0.002 0.000 0.287 145 L C -2.307 174.442 176.870 -0.202 0.000 1.072 145 L CA -1.514 53.121 54.840 -0.340 0.000 0.819 145 L CB 0.516 42.307 42.059 -0.447 0.000 1.176 145 L HN -0.155 nan 8.230 nan 0.000 0.435 146 P HA 0.055 nan 4.420 nan 0.000 0.266 146 P C 0.614 177.869 177.300 -0.074 0.000 1.193 146 P CA 0.141 63.185 63.100 -0.093 0.000 0.770 146 P CB 0.550 32.212 31.700 -0.063 0.000 0.836 147 S N 1.945 117.606 115.700 -0.065 0.000 2.400 147 S HA -0.225 4.244 4.470 -0.002 0.000 0.232 147 S C 1.850 176.435 174.600 -0.024 0.000 1.025 147 S CA 1.114 59.286 58.200 -0.046 0.000 0.993 147 S CB -1.238 61.936 63.200 -0.044 0.000 0.808 147 S HN 0.488 nan 8.310 nan 0.000 0.478 148 A N 2.014 124.821 122.820 -0.022 0.000 1.972 148 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 148 A C 2.008 179.594 177.584 0.002 0.000 1.169 148 A CA 1.586 53.617 52.037 -0.009 0.000 0.635 148 A CB -0.635 18.359 19.000 -0.011 0.000 0.810 148 A HN 0.575 nan 8.150 nan 0.000 0.446 149 D N -1.081 119.318 120.400 -0.001 0.000 2.194 149 D HA -0.076 4.563 4.640 -0.002 0.000 0.204 149 D C 2.099 178.428 176.300 0.047 0.000 0.964 149 D CA 0.712 54.726 54.000 0.023 0.000 0.846 149 D CB -0.231 40.580 40.800 0.017 0.000 0.962 149 D HN 0.470 nan 8.370 nan 0.000 0.490 150 R N 0.971 121.485 120.500 0.023 0.000 2.091 150 R HA -0.085 4.254 4.340 -0.002 0.000 0.238 150 R C 1.994 178.334 176.300 0.066 0.000 1.136 150 R CA 1.198 57.327 56.100 0.048 0.000 0.959 150 R CB 0.012 30.313 30.300 0.003 0.000 0.856 150 R HN -0.067 nan 8.270 nan 0.000 0.437 151 S N 0.429 116.153 115.700 0.041 0.000 2.474 151 S HA -0.045 4.424 4.470 -0.002 0.000 0.235 151 S C 1.244 175.874 174.600 0.050 0.000 0.997 151 S CA 0.997 59.221 58.200 0.041 0.000 0.949 151 S CB 0.050 63.264 63.200 0.023 0.000 0.766 151 S HN 0.370 nan 8.310 nan 0.000 0.517 152 K N 0.646 121.082 120.400 0.059 0.000 2.444 152 K HA 0.201 4.520 4.320 -0.002 0.000 0.193 152 K C -0.193 176.459 176.600 0.086 0.000 1.024 152 K CA 0.099 56.424 56.287 0.063 0.000 1.077 152 K CB 0.049 32.583 32.500 0.057 0.000 0.833 152 K HN 0.305 nan 8.250 nan 0.000 0.517 153 L N 1.068 122.357 121.223 0.111 0.000 2.369 153 L HA 0.107 4.446 4.340 -0.002 0.000 0.279 153 L C 1.250 178.180 176.870 0.101 0.000 1.108 153 L CA -0.453 54.467 54.840 0.134 0.000 0.852 153 L CB 1.132 43.312 42.059 0.201 0.000 1.169 153 L HN 0.123 nan 8.230 nan 0.000 0.452 154 A N 3.309 126.174 122.820 0.075 0.000 2.016 154 A HA 0.411 4.730 4.320 -0.002 0.000 0.217 154 A C 0.974 178.588 177.584 0.049 0.000 1.162 154 A CA 1.007 53.074 52.037 0.051 0.000 0.662 154 A CB -0.017 18.999 19.000 0.027 0.000 0.812 154 A HN 0.819 nan 8.150 nan 0.000 0.450 155 G N -2.859 105.974 108.800 0.055 0.000 2.387 155 G HA2 0.412 4.371 3.960 -0.002 0.000 0.294 155 G HA3 0.412 4.371 3.960 -0.002 0.000 0.294 155 G C -1.869 173.054 174.900 0.037 0.000 1.509 155 G CA -0.377 44.751 45.100 0.048 0.000 0.806 155 G HN 0.535 nan 8.290 nan 0.000 0.546 156 Y N 1.046 121.277 120.300 -0.114 0.000 2.338 156 Y HA 0.736 5.285 4.550 -0.002 0.000 0.333 156 Y C -0.917 174.889 175.900 -0.157 0.000 0.968 156 Y CA -1.228 56.716 58.100 -0.260 0.000 1.123 156 Y CB 1.419 39.467 38.460 -0.687 0.000 1.165 156 Y HN 0.504 nan 8.280 nan 0.000 0.452 157 L N 6.053 126.740 121.223 -0.893 0.000 2.296 157 L HA 0.471 4.810 4.340 -0.002 0.000 0.286 157 L C -0.668 175.527 176.870 -1.125 0.000 1.023 157 L CA -0.776 53.634 54.840 -0.718 0.000 0.812 157 L CB 1.487 43.418 42.059 -0.213 0.000 1.223 157 L HN 0.638 nan 8.230 nan 0.000 0.421 158 N N 2.289 120.351 118.700 -1.064 0.000 2.362 158 N HA 0.593 5.332 4.740 -0.002 0.000 0.298 158 N C -1.576 173.317 175.510 -1.028 0.000 1.048 158 N CA -0.315 52.307 53.050 -0.713 0.000 0.858 158 N CB 1.100 39.528 38.487 -0.099 0.000 1.218 158 N HN 0.261 nan 8.380 nan 0.000 0.488 159 F N 1.442 121.354 119.950 -0.063 0.000 2.513 159 F HA 0.305 4.831 4.527 -0.001 0.000 0.358 159 F C -0.369 175.483 175.800 0.087 0.000 1.118 159 F CA -0.899 57.079 58.000 -0.037 0.000 1.037 159 F CB 1.395 40.364 39.000 -0.052 0.000 1.276 159 F HN 0.279 nan 8.300 nan 0.000 0.446 160 D N 5.538 126.084 120.400 0.244 0.000 2.402 160 D HA 0.493 5.132 4.640 -0.002 0.000 0.252 160 D C -0.433 176.065 176.300 0.330 0.000 1.294 160 D CA -0.237 53.940 54.000 0.295 0.000 0.948 160 D CB 0.850 41.865 40.800 0.358 0.000 1.202 160 D HN 0.589 nan 8.370 nan 0.000 0.561 161 M N 3.839 123.603 119.600 0.274 0.000 3.976 161 M HA -0.185 4.294 4.480 -0.002 0.000 0.158 161 M C 0.009 176.398 176.300 0.149 0.000 1.519 161 M CA 0.397 55.839 55.300 0.237 0.000 1.075 161 M CB -0.908 31.890 32.600 0.329 0.000 1.340 161 M HN 0.596 nan 8.290 nan 0.000 0.271 162 I N -2.114 118.505 120.570 0.082 0.000 4.102 162 I HA 0.549 4.718 4.170 -0.002 0.000 0.325 162 I C 0.923 177.019 176.117 -0.035 0.000 1.471 162 I CA 0.295 61.606 61.300 0.018 0.000 1.133 162 I CB 1.107 39.164 38.000 0.095 0.000 1.184 162 I HN 0.598 nan 8.210 nan 0.000 0.451 163 G N 0.709 109.490 108.800 -0.032 0.000 4.238 163 G HA2 0.254 4.213 3.960 -0.002 0.000 0.292 163 G HA3 0.254 4.213 3.960 -0.002 0.000 0.292 163 G C -0.001 174.869 174.900 -0.051 0.000 1.036 163 G CA -0.113 44.966 45.100 -0.035 0.000 0.812 163 G HN 0.223 nan 8.290 nan 0.000 0.489 164 S N 1.691 117.330 115.700 -0.101 0.000 2.563 164 S HA 0.078 4.547 4.470 -0.002 0.000 0.294 164 S C -1.269 173.298 174.600 -0.054 0.000 1.279 164 S CA -0.307 57.848 58.200 -0.076 0.000 1.069 164 S CB 1.694 64.815 63.200 -0.132 0.000 0.828 164 S HN 0.073 nan 8.310 nan 0.000 0.497 165 P HA -0.059 nan 4.420 nan 0.000 0.219 165 P C 0.401 177.701 177.300 -0.000 0.000 1.146 165 P CA 1.017 64.117 63.100 -0.000 0.000 0.808 165 P CB 0.128 31.839 31.700 0.017 0.000 0.779 166 N N -1.217 117.487 118.700 0.007 0.000 2.813 166 N HA 0.162 4.901 4.740 -0.002 0.000 0.282 166 N C -2.750 172.796 175.510 0.060 0.000 1.748 166 N CA -2.623 50.436 53.050 0.016 0.000 0.860 166 N CB 0.297 38.774 38.487 -0.017 0.000 1.204 166 N HN -0.016 nan 8.380 nan 0.000 0.490 167 P HA 0.280 nan 4.420 nan 0.000 0.272 167 P C 0.092 177.170 177.300 -0.369 0.000 1.223 167 P CA -0.028 62.929 63.100 -0.239 0.000 0.784 167 P CB 1.459 32.844 31.700 -0.526 0.000 0.923 168 G N 0.611 108.948 108.800 -0.772 0.000 2.511 168 G HA2 0.557 4.516 3.960 -0.002 0.000 0.318 168 G HA3 0.557 4.516 3.960 -0.002 0.000 0.318 168 G C -1.866 171.734 174.900 -2.166 0.000 1.210 168 G CA -0.570 43.511 45.100 -1.699 0.000 0.969 168 G HN 0.367 nan 8.290 nan 0.000 0.484 169 Y N 0.468 119.296 120.300 -2.453 0.000 2.575 169 Y HA 0.457 5.006 4.550 -0.002 0.000 0.326 169 Y C -0.658 174.569 175.900 -1.121 0.000 0.979 169 Y CA -0.560 56.711 58.100 -1.383 0.000 1.286 169 Y CB 0.964 38.768 38.460 -1.093 0.000 1.093 169 Y HN 0.275 nan 8.280 nan 0.000 0.501 170 F N 1.860 121.593 119.950 -0.362 0.000 2.421 170 F HA 0.644 5.170 4.527 -0.002 0.000 0.337 170 F C -0.186 175.561 175.800 -0.088 0.000 1.105 170 F CA -1.347 56.571 58.000 -0.136 0.000 1.049 170 F CB 1.237 40.200 39.000 -0.062 0.000 1.139 170 F HN -0.028 nan 8.300 nan 0.000 0.479 171 V N 3.553 123.558 119.914 0.151 0.000 2.487 171 V HA 0.294 4.413 4.120 -0.002 0.000 0.298 171 V C -0.619 175.613 176.094 0.230 0.000 1.028 171 V CA -1.124 61.223 62.300 0.080 0.000 0.860 171 V CB 1.124 32.992 31.823 0.074 0.000 0.991 171 V HN 0.407 nan 8.190 nan 0.000 0.427 172 Y N 2.101 122.373 120.300 -0.046 0.000 2.702 172 Y HA 0.106 4.655 4.550 -0.002 0.000 0.336 172 Y C 0.888 176.814 175.900 0.044 0.000 1.235 172 Y CA -0.488 57.591 58.100 -0.034 0.000 1.492 172 Y CB 0.090 38.481 38.460 -0.115 0.000 1.308 172 Y HN 0.721 nan 8.280 nan 0.000 0.589 173 D N 2.051 122.565 120.400 0.190 0.000 2.970 173 D HA 0.153 4.792 4.640 -0.002 0.000 0.282 173 D C -0.371 176.006 176.300 0.129 0.000 1.291 173 D CA -0.031 54.056 54.000 0.144 0.000 0.967 173 D CB -0.083 40.781 40.800 0.106 0.000 1.017 173 D HN 0.439 nan 8.370 nan 0.000 0.512 174 D N -0.396 120.101 120.400 0.162 0.000 3.387 174 D HA 0.054 4.693 4.640 -0.002 0.000 0.216 174 D C -0.245 176.130 176.300 0.125 0.000 1.147 174 D CA -0.354 53.734 54.000 0.147 0.000 1.258 174 D CB -0.378 40.542 40.800 0.200 0.000 0.945 174 D HN 0.254 nan 8.370 nan 0.000 0.225 175 D N 1.511 121.986 120.400 0.125 0.000 2.533 175 D HA -0.043 4.596 4.640 -0.002 0.000 0.236 175 D C -1.409 174.945 176.300 0.090 0.000 1.137 175 D CA -0.754 53.303 54.000 0.096 0.000 0.867 175 D CB 1.268 42.119 40.800 0.086 0.000 1.170 175 D HN -0.078 nan 8.370 nan 0.000 0.474 176 P HA -0.152 nan 4.420 nan 0.000 0.217 176 P C 1.423 178.762 177.300 0.065 0.000 1.151 176 P CA 0.584 63.728 63.100 0.073 0.000 0.828 176 P CB 0.173 31.909 31.700 0.061 0.000 0.788 177 V N 0.651 120.594 119.914 0.048 0.000 2.295 177 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 177 V C 2.768 178.869 176.094 0.012 0.000 1.049 177 V CA 1.602 63.920 62.300 0.030 0.000 1.024 177 V CB -1.107 30.727 31.823 0.018 0.000 0.648 177 V HN -0.026 nan 8.190 nan 0.000 0.447 178 I N 0.128 120.701 120.570 0.006 0.000 2.179 178 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 178 I C 2.630 178.763 176.117 0.026 0.000 1.088 178 I CA 2.138 63.409 61.300 -0.049 0.000 1.357 178 I CB -0.424 37.567 38.000 -0.015 0.000 1.051 178 I HN 0.425 nan 8.210 nan 0.000 0.409 179 E N 1.577 121.861 120.200 0.140 0.000 2.085 179 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 179 E C 2.226 178.950 176.600 0.206 0.000 0.994 179 E CA 1.591 58.128 56.400 0.229 0.000 0.801 179 E CB -0.028 29.783 29.700 0.184 0.000 0.743 179 E HN 0.324 nan 8.360 nan 0.000 0.453 180 K N -0.389 120.090 120.400 0.131 0.000 2.097 180 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 180 K C 1.978 178.657 176.600 0.131 0.000 1.049 180 K CA 1.752 58.113 56.287 0.124 0.000 0.933 180 K CB -0.027 32.525 32.500 0.086 0.000 0.717 180 K HN 0.106 nan 8.250 nan 0.000 0.442 181 T N 0.613 115.208 114.554 0.067 0.000 2.708 181 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 181 T C 1.453 176.242 174.700 0.147 0.000 1.037 181 T CA 1.423 63.547 62.100 0.041 0.000 1.146 181 T CB -0.310 68.470 68.868 -0.147 0.000 0.865 181 T HN 0.117 nan 8.240 nan 0.000 0.435 182 F N 1.515 121.591 119.950 0.210 0.000 2.113 182 F HA 0.084 4.610 4.527 -0.002 0.000 0.297 182 F C 2.381 178.401 175.800 0.367 0.000 1.103 182 F CA 0.731 58.903 58.000 0.287 0.000 1.248 182 F CB -0.470 38.681 39.000 0.252 0.000 0.999 182 F HN 0.036 nan 8.300 nan 0.000 0.475 183 K N 0.152 120.830 120.400 0.463 0.000 2.103 183 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 183 K C 1.747 178.509 176.600 0.270 0.000 1.048 183 K CA 1.636 58.132 56.287 0.349 0.000 0.930 183 K CB -0.432 32.207 32.500 0.231 0.000 0.716 183 K HN 0.397 nan 8.250 nan 0.000 0.444 184 N N -0.383 118.445 118.700 0.213 0.000 2.188 184 N HA -0.186 4.553 4.740 -0.002 0.000 0.184 184 N C 1.728 177.263 175.510 0.042 0.000 1.018 184 N CA 0.725 53.849 53.050 0.123 0.000 0.858 184 N CB -0.102 38.460 38.487 0.124 0.000 0.989 184 N HN 0.171 nan 8.380 nan 0.000 0.426 185 Y N 0.895 121.150 120.300 -0.076 0.000 2.181 185 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 185 Y C 1.675 177.405 175.900 -0.283 0.000 1.146 185 Y CA 1.470 59.361 58.100 -0.348 0.000 1.164 185 Y CB -0.404 37.776 38.460 -0.467 0.000 0.982 185 Y HN -0.040 nan 8.280 nan 0.000 0.515 186 F N -0.240 119.687 119.950 -0.038 0.000 2.234 186 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 186 F C 2.557 178.260 175.800 -0.162 0.000 1.087 186 F CA 1.190 59.119 58.000 -0.118 0.000 1.340 186 F CB -1.004 37.998 39.000 0.004 0.000 1.031 186 F HN 0.138 nan 8.300 nan 0.000 0.500 187 A N 0.141 122.987 122.820 0.042 0.000 1.933 187 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 187 A C 2.540 180.065 177.584 -0.098 0.000 1.175 187 A CA 1.702 53.735 52.037 -0.007 0.000 0.628 187 A CB -1.571 17.439 19.000 0.017 0.000 0.814 187 A HN 0.392 nan 8.150 nan 0.000 0.444 188 G N -0.726 107.954 108.800 -0.200 0.000 2.509 188 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.218 188 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.218 188 G C 1.291 176.021 174.900 -0.283 0.000 1.124 188 G CA 0.851 45.799 45.100 -0.253 0.000 0.776 188 G HN 0.458 nan 8.290 nan 0.000 0.547 189 L N -0.639 120.392 121.223 -0.319 0.000 2.585 189 L HA 0.208 4.547 4.340 -0.002 0.000 0.226 189 L C 1.161 177.950 176.870 -0.134 0.000 1.113 189 L CA 0.040 54.724 54.840 -0.260 0.000 0.876 189 L CB -0.045 41.821 42.059 -0.322 0.000 1.072 189 L HN 0.202 nan 8.230 nan 0.000 0.468 190 N N 0.605 119.247 118.700 -0.096 0.000 2.754 190 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 190 N C -0.960 174.535 175.510 -0.025 0.000 1.093 190 N CA 0.337 53.358 53.050 -0.049 0.000 0.699 190 N CB -1.190 37.267 38.487 -0.050 0.000 1.016 190 N HN 0.037 nan 8.380 nan 0.000 0.552 191 V N 1.915 121.828 119.914 -0.002 0.000 2.357 191 V HA 0.503 4.622 4.120 -0.002 0.000 0.284 191 V C -1.701 174.437 176.094 0.075 0.000 1.018 191 V CA -1.221 61.089 62.300 0.018 0.000 0.841 191 V CB 1.709 33.501 31.823 -0.052 0.000 0.991 191 V HN 0.131 nan 8.190 nan 0.000 0.437 192 P HA 0.302 nan 4.420 nan 0.000 0.272 192 P C -0.327 177.107 177.300 0.222 0.000 1.223 192 P CA 0.057 63.216 63.100 0.099 0.000 0.784 192 P CB 0.991 32.678 31.700 -0.023 0.000 0.923 193 T N -1.640 112.994 114.554 0.133 0.000 2.930 193 T HA 0.615 4.964 4.350 -0.002 0.000 0.290 193 T C -0.475 174.340 174.700 0.191 0.000 1.052 193 T CA -0.803 61.368 62.100 0.118 0.000 1.017 193 T CB 2.000 70.818 68.868 -0.084 0.000 1.137 193 T HN 0.397 nan 8.240 nan 0.000 0.511 194 E N 0.225 120.562 120.200 0.229 0.000 2.336 194 E HA 0.496 4.845 4.350 -0.002 0.000 0.267 194 E C -0.530 176.269 176.600 0.331 0.000 0.906 194 E CA -1.030 55.547 56.400 0.296 0.000 0.781 194 E CB 2.506 32.485 29.700 0.464 0.000 1.261 194 E HN 0.560 nan 8.360 nan 0.000 0.436 195 I N 1.872 122.605 120.570 0.272 0.000 2.648 195 I HA -0.046 4.123 4.170 -0.002 0.000 0.284 195 I C 0.744 177.003 176.117 0.235 0.000 1.153 195 I CA 0.241 61.673 61.300 0.219 0.000 1.426 195 I CB 0.359 38.445 38.000 0.143 0.000 1.381 195 I HN 0.329 nan 8.210 nan 0.000 0.571 196 E N 5.377 125.679 120.200 0.170 0.000 2.217 196 E HA 0.046 4.395 4.350 -0.002 0.000 0.279 196 E C 0.417 176.940 176.600 -0.127 0.000 1.068 196 E CA 0.152 56.566 56.400 0.024 0.000 0.882 196 E CB 0.909 30.640 29.700 0.051 0.000 1.039 196 E HN 0.791 nan 8.360 nan 0.000 0.418 197 T N 0.419 114.845 114.554 -0.214 0.000 3.176 197 T HA 0.088 4.437 4.350 -0.002 0.000 0.259 197 T C 0.966 175.504 174.700 -0.269 0.000 0.978 197 T CA -0.100 61.894 62.100 -0.177 0.000 1.050 197 T CB -0.166 68.666 68.868 -0.061 0.000 1.136 197 T HN 0.429 nan 8.240 nan 0.000 0.465 203 S N -1.253 114.436 115.700 -0.018 0.000 2.705 203 S HA 0.423 4.892 4.470 -0.002 0.000 0.280 203 S C -0.556 174.113 174.600 0.115 0.000 1.174 203 S CA -0.032 58.241 58.200 0.122 0.000 0.823 203 S CB 1.546 64.915 63.200 0.282 0.000 1.162 203 S HN 0.339 nan 8.310 nan 0.000 0.487 204 D N 1.038 121.572 120.400 0.223 0.000 2.384 204 D HA -0.091 4.548 4.640 -0.002 0.000 0.222 204 D C 1.382 177.802 176.300 0.200 0.000 0.976 204 D CA 0.832 54.877 54.000 0.075 0.000 0.915 204 D CB -0.211 40.599 40.800 0.015 0.000 0.896 204 D HN 0.666 nan 8.370 nan 0.000 0.523 205 H N 0.066 119.318 119.070 0.303 0.000 2.502 205 H HA 0.213 4.768 4.556 -0.002 0.000 0.283 205 H C 1.889 177.360 175.328 0.237 0.000 1.015 205 H CA 0.839 57.136 56.048 0.416 0.000 1.298 205 H CB -0.461 29.585 29.762 0.474 0.000 1.411 205 H HN 0.009 nan 8.280 nan 0.000 0.556 206 A N 2.863 125.399 122.820 -0.472 0.000 1.892 206 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 206 A C 0.124 177.594 177.584 -0.190 0.000 1.188 206 A CA 1.676 53.485 52.037 -0.380 0.000 0.631 206 A CB -1.329 17.444 19.000 -0.379 0.000 0.822 206 A HN 0.457 nan 8.150 nan 0.000 0.447 207 P HA -0.050 nan 4.420 nan 0.000 0.223 207 P C 0.994 178.114 177.300 -0.300 0.000 1.151 207 P CA 0.765 63.688 63.100 -0.296 0.000 0.787 207 P CB -0.197 31.249 31.700 -0.424 0.000 0.788 208 F N 1.026 120.879 119.950 -0.161 0.000 2.149 208 F HA 0.006 4.532 4.527 -0.002 0.000 0.294 208 F C 2.653 178.448 175.800 -0.010 0.000 1.095 208 F CA 1.265 59.222 58.000 -0.071 0.000 1.276 208 F CB -0.743 38.235 39.000 -0.037 0.000 1.023 208 F HN -0.171 nan 8.300 nan 0.000 0.480 209 K N 0.452 120.974 120.400 0.204 0.000 2.063 209 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 209 K C 1.630 178.257 176.600 0.044 0.000 1.048 209 K CA 1.763 58.127 56.287 0.128 0.000 0.928 209 K CB -0.172 32.387 32.500 0.099 0.000 0.713 209 K HN 0.111 nan 8.250 nan 0.000 0.442 210 N N 0.519 119.209 118.700 -0.017 0.000 2.453 210 N HA -0.101 4.638 4.740 -0.002 0.000 0.183 210 N C 1.171 176.655 175.510 -0.042 0.000 1.041 210 N CA 1.307 54.329 53.050 -0.047 0.000 0.900 210 N CB 0.237 38.670 38.487 -0.090 0.000 0.961 210 N HN 0.279 nan 8.380 nan 0.000 0.443 211 V N -4.448 115.446 119.914 -0.034 0.000 3.271 211 V HA 0.584 4.703 4.120 -0.002 0.000 0.327 211 V C 1.155 177.256 176.094 0.012 0.000 1.389 211 V CA 0.122 62.403 62.300 -0.032 0.000 1.156 211 V CB -0.035 31.744 31.823 -0.073 0.000 1.103 211 V HN 0.178 nan 8.190 nan 0.000 0.453 212 G N 0.126 108.949 108.800 0.038 0.000 2.157 212 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.248 212 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.248 212 G C 0.063 175.018 174.900 0.091 0.000 0.979 212 G CA 0.022 45.156 45.100 0.056 0.000 0.650 212 G HN 0.790 nan 8.290 nan 0.000 0.529 213 V N 1.965 121.962 119.914 0.138 0.000 2.530 213 V HA 0.394 4.513 4.120 -0.002 0.000 0.282 213 V C -1.373 174.825 176.094 0.172 0.000 1.048 213 V CA -1.271 61.138 62.300 0.181 0.000 0.997 213 V CB 1.288 33.295 31.823 0.307 0.000 0.987 213 V HN 0.135 nan 8.190 nan 0.000 0.477 214 P HA 0.214 nan 4.420 nan 0.000 0.268 214 P C -0.642 176.745 177.300 0.145 0.000 1.204 214 P CA 0.253 63.425 63.100 0.120 0.000 0.768 214 P CB 0.671 32.421 31.700 0.083 0.000 0.842 215 V N 0.769 120.785 119.914 0.169 0.000 3.102 215 V HA 1.044 5.163 4.120 -0.002 0.000 0.312 215 V C -0.182 176.007 176.094 0.158 0.000 1.135 215 V CA -0.624 61.791 62.300 0.192 0.000 1.022 215 V CB 1.995 34.028 31.823 0.351 0.000 1.056 215 V HN 0.723 nan 8.190 nan 0.000 0.436 216 G N -0.924 107.920 108.800 0.074 0.000 2.600 216 G HA2 0.929 4.888 3.960 -0.002 0.000 0.293 216 G HA3 0.929 4.888 3.960 -0.002 0.000 0.293 216 G C -0.489 174.134 174.900 -0.461 0.000 1.408 216 G CA -0.013 45.104 45.100 0.029 0.000 0.782 216 G HN 1.984 nan 8.290 nan 0.000 0.482 217 G N -1.682 106.570 108.800 -0.914 0.000 2.320 217 G HA2 0.584 4.543 3.960 -0.002 0.000 0.296 217 G HA3 0.584 4.543 3.960 -0.002 0.000 0.296 217 G C -1.963 171.998 174.900 -1.564 0.000 1.306 217 G CA -0.734 43.319 45.100 -1.745 0.000 0.836 217 G HN 0.875 nan 8.290 nan 0.000 0.517 218 L N -0.335 120.198 121.223 -1.149 0.000 2.388 218 L HA 0.872 5.211 4.340 -0.002 0.000 0.264 218 L C -1.275 175.578 176.870 -0.029 0.000 0.998 218 L CA -0.880 53.678 54.840 -0.471 0.000 0.817 218 L CB 2.456 44.342 42.059 -0.288 0.000 1.338 218 L HN 0.614 nan 8.230 nan 0.000 0.414 219 F N 0.287 120.189 119.950 -0.081 0.000 2.628 219 F HA 0.383 4.909 4.527 -0.002 0.000 0.309 219 F C 0.270 176.040 175.800 -0.049 0.000 1.108 219 F CA -0.546 57.444 58.000 -0.018 0.000 0.971 219 F CB 2.021 41.044 39.000 0.039 0.000 1.279 219 F HN 0.473 nan 8.300 nan 0.000 0.441 220 T N 1.066 115.246 114.554 -0.623 0.000 3.044 220 T HA 0.603 4.952 4.350 -0.002 0.000 0.260 220 T C 0.580 174.690 174.700 -0.982 0.000 1.019 220 T CA 0.055 61.706 62.100 -0.749 0.000 0.921 220 T CB -0.472 68.058 68.868 -0.563 0.000 1.053 220 T HN 1.831 nan 8.240 nan 0.000 0.533 221 G N -0.000 107.633 108.800 -1.944 0.000 2.650 221 G HA2 0.434 4.393 3.960 -0.002 0.000 0.686 221 G HA3 0.434 4.393 3.960 -0.002 0.000 0.686 221 G C -0.194 174.276 174.900 -0.717 0.000 1.205 221 G CA -0.559 43.570 45.100 -1.617 0.000 0.781 221 G HN 0.870 nan 8.290 nan 0.000 0.648 222 A N 0.508 123.128 122.820 -0.333 0.000 2.751 222 A HA 0.928 5.247 4.320 -0.002 0.000 0.201 222 A C 2.227 179.724 177.584 -0.146 0.000 1.619 222 A CA 0.989 52.823 52.037 -0.337 0.000 1.607 222 A CB -0.534 18.006 19.000 -0.767 0.000 1.580 222 A HN 2.360 nan 8.150 nan 0.000 0.499 223 G N -1.315 107.340 108.800 -0.242 0.000 2.534 223 G HA2 0.174 4.133 3.960 -0.002 0.000 0.217 223 G HA3 0.174 4.133 3.960 -0.002 0.000 0.217 223 G C 0.395 175.470 174.900 0.292 0.000 1.128 223 G CA 0.423 45.576 45.100 0.089 0.000 0.784 223 G HN 0.338 nan 8.290 nan 0.000 0.542 224 Y N 1.117 121.490 120.300 0.121 0.000 2.511 224 Y HA 0.243 4.792 4.550 -0.002 0.000 0.347 224 Y C 1.152 177.107 175.900 0.092 0.000 1.257 224 Y CA -0.719 57.482 58.100 0.168 0.000 1.469 224 Y CB 0.134 38.754 38.460 0.267 0.000 1.353 224 Y HN -0.206 nan 8.280 nan 0.000 0.617 225 T N 3.316 117.937 114.554 0.110 0.000 2.806 225 T HA 0.176 4.525 4.350 -0.002 0.000 0.290 225 T C -0.040 174.486 174.700 -0.291 0.000 0.966 225 T CA -0.905 61.118 62.100 -0.128 0.000 1.060 225 T CB 0.398 69.222 68.868 -0.074 0.000 0.927 225 T HN 0.367 nan 8.240 nan 0.000 0.485 226 K N 2.834 122.850 120.400 -0.641 0.000 2.368 226 K HA 0.229 4.548 4.320 -0.002 0.000 0.282 226 K C 0.640 177.166 176.600 -0.123 0.000 1.035 226 K CA -0.480 55.480 56.287 -0.546 0.000 0.973 226 K CB 0.402 32.574 32.500 -0.547 0.000 0.957 226 K HN 0.721 nan 8.250 nan 0.000 0.474 227 S N 3.156 118.880 115.700 0.041 0.000 2.645 227 S HA 0.272 4.741 4.470 -0.002 0.000 0.266 227 S C 1.293 175.909 174.600 0.027 0.000 1.258 227 S CA -0.227 57.999 58.200 0.043 0.000 0.990 227 S CB 1.528 64.779 63.200 0.085 0.000 0.967 227 S HN 0.689 nan 8.310 nan 0.000 0.556 228 A N 1.384 124.210 122.820 0.010 0.000 1.940 228 A HA 0.107 4.426 4.320 -0.002 0.000 0.219 228 A C 2.357 179.937 177.584 -0.007 0.000 1.176 228 A CA 1.908 53.945 52.037 0.000 0.000 0.631 228 A CB -1.671 17.326 19.000 -0.005 0.000 0.814 228 A HN 1.362 nan 8.150 nan 0.000 0.446 229 A N -1.016 121.798 122.820 -0.010 0.000 1.968 229 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 229 A C 2.081 179.605 177.584 -0.101 0.000 1.169 229 A CA 1.487 53.495 52.037 -0.049 0.000 0.638 229 A CB -0.430 18.543 19.000 -0.044 0.000 0.812 229 A HN 0.645 nan 8.150 nan 0.000 0.446 230 Q N -0.676 119.105 119.800 -0.032 0.000 2.172 230 Q HA 0.002 4.341 4.340 -0.002 0.000 0.200 230 Q C 2.318 178.350 176.000 0.053 0.000 0.964 230 Q CA 1.129 56.907 55.803 -0.041 0.000 0.855 230 Q CB -0.311 28.636 28.738 0.349 0.000 0.918 230 Q HN 0.677 nan 8.270 nan 0.000 0.444 231 A N 0.609 123.472 122.820 0.073 0.000 1.969 231 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 231 A C 1.992 179.594 177.584 0.030 0.000 1.169 231 A CA 0.959 53.045 52.037 0.082 0.000 0.635 231 A CB -0.175 18.851 19.000 0.042 0.000 0.810 231 A HN 0.208 nan 8.150 nan 0.000 0.445 232 Q N 0.252 120.032 119.800 -0.032 0.000 2.119 232 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 232 Q C 2.002 177.943 176.000 -0.098 0.000 0.972 232 Q CA 1.916 57.686 55.803 -0.055 0.000 0.847 232 Q CB -0.309 28.388 28.738 -0.069 0.000 0.903 232 Q HN 0.965 nan 8.270 nan 0.000 0.433 233 K N -1.816 118.450 120.400 -0.223 0.000 2.262 233 K HA -0.030 4.289 4.320 -0.002 0.000 0.200 233 K C 1.233 177.702 176.600 -0.219 0.000 1.049 233 K CA 0.609 56.688 56.287 -0.347 0.000 0.979 233 K CB 0.131 32.218 32.500 -0.688 0.000 0.773 233 K HN 0.103 nan 8.250 nan 0.000 0.474 234 W N 1.491 122.813 121.300 0.037 0.000 2.871 234 W HA 0.368 5.027 4.660 -0.002 0.000 0.340 234 W C 0.491 177.051 176.519 0.067 0.000 1.058 234 W CA 0.399 57.786 57.345 0.070 0.000 1.633 234 W CB 0.221 29.752 29.460 0.119 0.000 1.067 234 W HN 0.391 nan 8.180 nan 0.000 0.554 235 G N 0.974 109.910 108.800 0.228 0.000 2.681 235 G HA2 0.240 4.198 3.960 -0.002 0.000 0.220 235 G HA3 0.240 4.198 3.960 -0.002 0.000 0.220 235 G C 0.442 175.429 174.900 0.145 0.000 1.353 235 G CA 0.332 45.521 45.100 0.149 0.000 0.872 235 G HN 1.047 nan 8.290 nan 0.000 0.557 236 G N -2.742 106.114 108.800 0.093 0.000 2.499 236 G HA2 0.375 4.334 3.960 -0.002 0.000 0.232 236 G HA3 0.375 4.334 3.960 -0.002 0.000 0.232 236 G C 0.019 174.940 174.900 0.035 0.000 1.251 236 G CA 0.679 45.817 45.100 0.063 0.000 0.917 236 G HN 2.347 nan 8.290 nan 0.000 0.580 237 T N 1.398 115.959 114.554 0.010 0.000 2.892 237 T HA 0.735 5.084 4.350 -0.002 0.000 0.311 237 T C 0.468 175.146 174.700 -0.038 0.000 1.033 237 T CA 0.665 62.758 62.100 -0.011 0.000 0.991 237 T CB 1.235 70.092 68.868 -0.017 0.000 0.981 237 T HN 1.797 nan 8.240 nan 0.000 0.457 238 A N 1.847 124.652 122.820 -0.024 0.000 2.498 238 A HA 0.593 4.912 4.320 -0.002 0.000 0.239 238 A C 1.575 179.129 177.584 -0.051 0.000 1.068 238 A CA 0.535 52.549 52.037 -0.038 0.000 0.766 238 A CB -0.589 18.401 19.000 -0.016 0.000 1.003 238 A HN 1.723 nan 8.150 nan 0.000 0.497 239 G N 0.301 109.059 108.800 -0.070 0.000 2.199 239 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.254 239 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.254 239 G C 0.167 175.024 174.900 -0.070 0.000 0.982 239 G CA 0.510 45.574 45.100 -0.060 0.000 0.632 239 G HN 0.856 nan 8.290 nan 0.000 0.529 240 Q N 0.087 119.827 119.800 -0.099 0.000 2.297 240 Q HA 0.752 5.091 4.340 -0.002 0.000 0.268 240 Q C 0.529 176.434 176.000 -0.159 0.000 1.045 240 Q CA 0.020 55.769 55.803 -0.090 0.000 0.861 240 Q CB 1.757 30.457 28.738 -0.063 0.000 1.344 240 Q HN 0.842 nan 8.270 nan 0.000 0.452 241 A N 0.913 123.674 122.820 -0.099 0.000 2.466 241 A HA 0.142 4.461 4.320 -0.002 0.000 0.238 241 A C 0.438 177.931 177.584 -0.152 0.000 1.074 241 A CA 0.039 52.016 52.037 -0.099 0.000 0.774 241 A CB -0.092 18.924 19.000 0.026 0.000 1.015 241 A HN 0.687 nan 8.150 nan 0.000 0.498 242 F N -0.149 119.797 119.950 -0.006 0.000 2.171 242 F HA -0.039 4.487 4.527 -0.002 0.000 0.300 242 F C 1.064 176.819 175.800 -0.074 0.000 1.090 242 F CA 1.923 59.886 58.000 -0.062 0.000 1.293 242 F CB 0.132 39.052 39.000 -0.134 0.000 1.013 242 F HN 0.497 nan 8.300 nan 0.000 0.486 243 D N -0.821 119.647 120.400 0.113 0.000 2.402 243 D HA 0.211 4.850 4.640 -0.002 0.000 0.252 243 D C 0.647 177.009 176.300 0.105 0.000 1.294 243 D CA -0.299 53.751 54.000 0.083 0.000 0.948 243 D CB 0.726 41.569 40.800 0.072 0.000 1.202 243 D HN -0.023 nan 8.370 nan 0.000 0.561 244 R N 1.543 122.092 120.500 0.082 0.000 2.328 244 R HA 0.049 4.388 4.340 -0.002 0.000 0.207 244 R C 0.809 177.173 176.300 0.107 0.000 1.056 244 R CA 0.618 56.767 56.100 0.081 0.000 1.016 244 R CB 0.142 30.472 30.300 0.050 0.000 0.872 244 R HN 0.349 nan 8.270 nan 0.000 0.471 245 c N -0.147 118.531 118.600 0.129 0.000 2.863 245 c HA 0.189 4.758 4.570 -0.002 0.000 0.284 245 c C -0.220 173.988 174.090 0.197 0.000 1.426 245 c CA -1.132 55.278 56.329 0.135 0.000 1.782 245 c CB -1.291 41.280 42.510 0.103 0.000 2.554 245 c HN 0.340 nan 8.230 nan 0.000 0.566 246 Y N 1.964 122.304 120.300 0.068 0.000 2.721 246 Y HA 0.052 4.601 4.550 -0.002 0.000 0.329 246 Y C 1.230 177.203 175.900 0.122 0.000 1.211 246 Y CA 0.805 58.933 58.100 0.047 0.000 1.512 246 Y CB -0.669 37.776 38.460 -0.025 0.000 1.249 246 Y HN 0.648 nan 8.280 nan 0.000 0.549 247 H N 2.277 121.214 119.070 -0.222 0.000 2.861 247 H HA -0.199 4.356 4.556 -0.002 0.000 0.289 247 H C -0.083 175.195 175.328 -0.082 0.000 1.176 247 H CA 0.430 56.327 56.048 -0.252 0.000 1.146 247 H CB -1.061 28.409 29.762 -0.487 0.000 1.330 247 H HN 0.510 nan 8.280 nan 0.000 0.379 248 S N -0.755 115.006 115.700 0.103 0.000 2.704 248 S HA 0.246 4.714 4.470 -0.002 0.000 0.305 248 S C 1.260 175.899 174.600 0.066 0.000 1.107 248 S CA -0.284 57.961 58.200 0.076 0.000 0.993 248 S CB 1.814 65.064 63.200 0.083 0.000 1.110 248 S HN 0.390 nan 8.310 nan 0.000 0.534 249 S N -0.324 115.406 115.700 0.050 0.000 2.474 249 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 249 S C 1.713 176.341 174.600 0.047 0.000 0.997 249 S CA 1.003 59.229 58.200 0.043 0.000 0.949 249 S CB -1.194 62.025 63.200 0.033 0.000 0.766 249 S HN 0.864 nan 8.310 nan 0.000 0.517 250 c N 0.437 119.069 118.600 0.054 0.000 2.613 250 c HA 0.354 4.923 4.570 -0.002 0.000 0.273 250 c C 0.836 174.964 174.090 0.064 0.000 1.304 250 c CA -0.746 55.615 56.329 0.053 0.000 1.702 250 c CB -1.837 40.703 42.510 0.050 0.000 1.792 250 c HN 0.380 nan 8.230 nan 0.000 0.588 251 D N 2.699 123.146 120.400 0.078 0.000 2.608 251 D HA 0.216 4.855 4.640 -0.002 0.000 0.224 251 D C 0.743 177.086 176.300 0.073 0.000 1.123 251 D CA 0.473 54.529 54.000 0.092 0.000 1.030 251 D CB 0.091 40.967 40.800 0.127 0.000 1.093 251 D HN 0.776 nan 8.370 nan 0.000 0.497 252 S N 0.693 116.426 115.700 0.056 0.000 2.753 252 S HA 0.357 4.826 4.470 -0.002 0.000 0.302 252 S C 1.554 176.174 174.600 0.034 0.000 1.104 252 S CA -0.815 57.409 58.200 0.040 0.000 0.968 252 S CB 0.539 63.758 63.200 0.032 0.000 1.278 252 S HN 0.220 nan 8.310 nan 0.000 0.549 253 L N 1.430 122.666 121.223 0.022 0.000 2.261 253 L HA -0.073 4.266 4.340 -0.002 0.000 0.216 253 L C 2.635 179.516 176.870 0.018 0.000 1.114 253 L CA 1.384 56.234 54.840 0.016 0.000 0.777 253 L CB -0.707 41.354 42.059 0.004 0.000 0.910 253 L HN 0.902 nan 8.230 nan 0.000 0.440 254 S N -1.879 113.833 115.700 0.020 0.000 2.562 254 S HA -0.074 4.395 4.470 -0.002 0.000 0.221 254 S C 1.177 175.792 174.600 0.026 0.000 0.975 254 S CA 0.206 58.417 58.200 0.020 0.000 0.918 254 S CB -0.423 62.788 63.200 0.019 0.000 0.772 254 S HN 0.352 nan 8.310 nan 0.000 0.531 255 N N 1.455 120.175 118.700 0.034 0.000 2.802 255 N HA 0.296 5.035 4.740 -0.002 0.000 0.288 255 N C -1.160 174.372 175.510 0.037 0.000 1.268 255 N CA -0.173 52.901 53.050 0.041 0.000 1.035 255 N CB -0.216 38.306 38.487 0.059 0.000 1.353 255 N HN 0.314 nan 8.380 nan 0.000 0.522 256 I N 0.290 120.875 120.570 0.026 0.000 2.619 256 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 256 I C -0.663 175.461 176.117 0.012 0.000 1.100 256 I CA -0.722 60.589 61.300 0.019 0.000 1.043 256 I CB 1.952 39.965 38.000 0.021 0.000 1.239 256 I HN 0.201 nan 8.210 nan 0.000 0.420 257 N N 4.739 123.440 118.700 0.002 0.000 2.457 257 N HA 0.119 4.858 4.740 -0.002 0.000 0.250 257 N C 0.150 175.669 175.510 0.015 0.000 0.982 257 N CA -0.281 52.772 53.050 0.005 0.000 0.941 257 N CB 1.441 39.921 38.487 -0.011 0.000 1.120 257 N HN 0.406 nan 8.380 nan 0.000 0.505 258 D N 2.311 122.724 120.400 0.021 0.000 2.123 258 D HA -0.129 4.510 4.640 -0.002 0.000 0.196 258 D C 1.332 177.657 176.300 0.042 0.000 0.992 258 D CA 1.645 55.660 54.000 0.025 0.000 0.833 258 D CB 0.027 40.838 40.800 0.018 0.000 0.954 258 D HN 0.558 nan 8.370 nan 0.000 0.455 259 T N 0.366 114.954 114.554 0.057 0.000 2.746 259 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 259 T C 1.993 176.781 174.700 0.146 0.000 1.039 259 T CA 1.528 63.682 62.100 0.091 0.000 1.142 259 T CB -0.303 68.627 68.868 0.103 0.000 0.866 259 T HN 0.209 nan 8.240 nan 0.000 0.444 260 A N 1.176 124.075 122.820 0.132 0.000 1.898 260 A HA 0.012 4.331 4.320 -0.002 0.000 0.216 260 A C 2.239 179.887 177.584 0.107 0.000 1.181 260 A CA 1.216 53.333 52.037 0.133 0.000 0.620 260 A CB -0.803 18.113 19.000 -0.139 0.000 0.819 260 A HN 0.406 nan 8.150 nan 0.000 0.442 261 L N 0.151 121.406 121.223 0.054 0.000 2.083 261 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 261 L C 1.952 178.854 176.870 0.054 0.000 1.083 261 L CA 2.695 57.562 54.840 0.045 0.000 0.752 261 L CB -0.541 41.534 42.059 0.028 0.000 0.899 261 L HN 0.458 nan 8.230 nan 0.000 0.433 262 D N -0.645 119.790 120.400 0.059 0.000 2.084 262 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 262 D C 2.309 178.645 176.300 0.060 0.000 0.985 262 D CA 1.437 55.463 54.000 0.043 0.000 0.826 262 D CB 0.030 40.853 40.800 0.037 0.000 0.978 262 D HN 0.274 nan 8.370 nan 0.000 0.456 263 R N -0.133 120.441 120.500 0.123 0.000 2.073 263 R HA -0.046 4.293 4.340 -0.002 0.000 0.234 263 R C 2.145 178.533 176.300 0.147 0.000 1.134 263 R CA 1.295 57.489 56.100 0.156 0.000 0.952 263 R CB -0.273 30.185 30.300 0.264 0.000 0.850 263 R HN 0.248 nan 8.270 nan 0.000 0.433 264 N N 0.093 118.924 118.700 0.219 0.000 2.188 264 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 264 N C 1.708 177.240 175.510 0.036 0.000 1.018 264 N CA 1.205 54.377 53.050 0.203 0.000 0.858 264 N CB -0.080 38.529 38.487 0.203 0.000 0.989 264 N HN 0.094 nan 8.380 nan 0.000 0.426 265 S N 1.151 116.841 115.700 -0.017 0.000 2.368 265 S HA -0.090 4.379 4.470 -0.002 0.000 0.224 265 S C 1.254 175.769 174.600 -0.141 0.000 1.029 265 S CA 0.978 59.120 58.200 -0.097 0.000 0.988 265 S CB -0.155 63.008 63.200 -0.063 0.000 0.838 265 S HN 0.300 nan 8.310 nan 0.000 0.462 266 D N 1.766 122.080 120.400 -0.143 0.000 2.117 266 D HA 0.005 4.644 4.640 -0.002 0.000 0.197 266 D C 2.124 178.087 176.300 -0.561 0.000 0.987 266 D CA 1.191 55.033 54.000 -0.262 0.000 0.829 266 D CB -0.465 40.251 40.800 -0.139 0.000 0.961 266 D HN 0.381 nan 8.370 nan 0.000 0.460 267 A N 1.113 123.588 122.820 -0.575 0.000 1.902 267 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 267 A C 2.332 179.898 177.584 -0.029 0.000 1.181 267 A CA 2.165 53.853 52.037 -0.581 0.000 0.623 267 A CB -0.742 18.175 19.000 -0.138 0.000 0.818 267 A HN 0.227 nan 8.150 nan 0.000 0.443 268 A N 0.011 122.853 122.820 0.037 0.000 1.883 268 A HA 0.074 4.393 4.320 -0.002 0.000 0.217 268 A C 2.529 180.135 177.584 0.036 0.000 1.186 268 A CA 2.423 54.497 52.037 0.061 0.000 0.624 268 A CB -1.116 17.581 19.000 -0.507 0.000 0.822 268 A HN 1.116 nan 8.150 nan 0.000 0.444 269 A N -1.267 121.526 122.820 -0.045 0.000 1.933 269 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 269 A C 2.007 179.632 177.584 0.069 0.000 1.175 269 A CA 2.093 54.165 52.037 0.057 0.000 0.628 269 A CB -0.879 18.073 19.000 -0.080 0.000 0.814 269 A HN 0.788 nan 8.150 nan 0.000 0.444 270 H N -0.054 118.898 119.070 -0.198 0.000 2.321 270 H HA 0.001 4.556 4.556 -0.002 0.000 0.300 270 H C 2.161 177.456 175.328 -0.055 0.000 1.087 270 H CA 2.062 57.998 56.048 -0.188 0.000 1.319 270 H CB -0.184 29.333 29.762 -0.407 0.000 1.379 270 H HN 0.395 nan 8.280 nan 0.000 0.501 271 A N 0.423 123.219 122.820 -0.039 0.000 1.898 271 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 271 A C 2.533 180.057 177.584 -0.098 0.000 1.181 271 A CA 1.460 53.386 52.037 -0.185 0.000 0.620 271 A CB -0.688 18.021 19.000 -0.485 0.000 0.819 271 A HN 0.515 nan 8.150 nan 0.000 0.442 272 I N -2.041 118.551 120.570 0.037 0.000 2.286 272 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 272 I C 2.575 178.732 176.117 0.066 0.000 1.115 272 I CA 1.021 62.357 61.300 0.060 0.000 1.392 272 I CB -0.275 37.812 38.000 0.145 0.000 1.065 272 I HN 0.553 nan 8.210 nan 0.000 0.418 273 W N 1.236 122.458 121.300 -0.129 0.000 2.379 273 W HA -0.173 4.486 4.660 -0.002 0.000 0.307 273 W C 2.714 179.161 176.519 -0.121 0.000 1.200 273 W CA 1.579 58.830 57.345 -0.157 0.000 1.297 273 W CB -0.554 28.704 29.460 -0.335 0.000 1.140 273 W HN 0.129 nan 8.180 nan 0.000 0.507 274 T N 1.557 116.109 114.554 -0.003 0.000 2.684 274 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 274 T C 1.821 176.500 174.700 -0.035 0.000 1.036 274 T CA 1.419 63.474 62.100 -0.076 0.000 1.148 274 T CB -0.658 68.082 68.868 -0.213 0.000 0.863 274 T HN 0.040 nan 8.240 nan 0.000 0.436 275 L N 1.507 122.696 121.223 -0.057 0.000 2.552 275 L HA 0.058 4.397 4.340 -0.002 0.000 0.227 275 L C 2.304 179.155 176.870 -0.031 0.000 1.146 275 L CA 0.695 55.505 54.840 -0.052 0.000 0.858 275 L CB -0.359 41.648 42.059 -0.087 0.000 0.969 275 L HN 0.326 nan 8.230 nan 0.000 0.451 276 S N -3.745 111.948 115.700 -0.012 0.000 2.540 276 S HA 0.229 4.698 4.470 -0.002 0.000 0.218 276 S C 0.679 175.283 174.600 0.006 0.000 0.977 276 S CA -0.477 57.711 58.200 -0.021 0.000 0.918 276 S CB 0.528 63.694 63.200 -0.058 0.000 0.806 276 S HN 0.152 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.731 115.700 0.051 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 277 S CA 0.000 58.240 58.200 0.066 0.000 1.107 277 S CB 0.000 63.296 63.200 0.160 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517