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 1z4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.860 32.600 0.433 0.000 1.302 2 F N 1.525 120.895 119.950 -0.966 0.000 2.518 2 F HA 0.462 5.232 4.527 0.405 0.000 0.359 2 F C 0.813 176.318 175.800 -0.491 0.000 1.118 2 F CA -0.047 57.294 58.000 -1.098 0.000 1.287 2 F CB 0.352 38.347 39.000 -1.675 0.000 1.132 2 F HN 0.016 nan 8.300 nan 0.000 0.587 3 K N 2.289 122.557 120.400 -0.220 0.000 2.334 3 K HA 0.465 5.028 4.320 0.405 0.000 0.195 3 K C 0.077 176.641 176.600 -0.060 0.000 1.045 3 K CA 0.455 56.652 56.287 -0.149 0.000 1.004 3 K CB 0.454 32.917 32.500 -0.061 0.000 0.837 3 K HN 0.794 nan 8.250 nan 0.000 0.510 4 A N 0.573 123.416 122.820 0.038 0.000 2.587 4 A HA 0.598 5.161 4.320 0.405 0.000 0.293 4 A C -1.438 176.217 177.584 0.117 0.000 1.087 4 A CA -0.637 51.451 52.037 0.085 0.000 0.692 4 A CB 1.812 20.855 19.000 0.073 0.000 1.291 4 A HN -0.104 nan 8.150 nan 0.000 0.407 5 V N 1.485 121.455 119.914 0.093 0.000 2.483 5 V HA 0.429 4.792 4.120 0.405 0.000 0.297 5 V C -0.757 175.358 176.094 0.036 0.000 1.027 5 V CA -0.241 62.031 62.300 -0.048 0.000 0.855 5 V CB 1.341 33.066 31.823 -0.163 0.000 0.995 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 L N 5.259 126.492 121.223 0.017 0.000 2.264 6 L HA 0.556 5.139 4.340 0.405 0.000 0.287 6 L C -0.813 176.173 176.870 0.194 0.000 1.039 6 L CA -0.109 54.851 54.840 0.199 0.000 0.829 6 L CB 0.333 42.582 42.059 0.317 0.000 1.211 6 L HN 0.410 nan 8.230 nan 0.000 0.427 7 F N 1.155 121.217 119.950 0.187 0.000 2.404 7 F HA 0.258 5.027 4.527 0.404 0.000 0.345 7 F C 0.739 176.639 175.800 0.167 0.000 1.110 7 F CA -0.331 57.787 58.000 0.197 0.000 1.130 7 F CB 1.010 40.178 39.000 0.280 0.000 1.129 7 F HN 0.431 nan 8.300 nan 0.000 0.500 8 D N 1.850 122.462 120.400 0.353 0.000 2.312 8 D HA 0.183 5.067 4.640 0.405 0.000 0.248 8 D C 0.618 177.053 176.300 0.225 0.000 1.086 8 D CA -0.338 53.794 54.000 0.220 0.000 0.948 8 D CB 1.307 42.253 40.800 0.243 0.000 1.162 8 D HN 0.400 nan 8.370 nan 0.000 0.446 9 L N 1.777 123.074 121.223 0.124 0.000 2.062 9 L HA 0.165 4.748 4.340 0.405 0.000 0.202 9 L C 0.250 177.166 176.870 0.077 0.000 1.079 9 L CA 1.121 56.008 54.840 0.078 0.000 0.755 9 L CB -0.661 41.416 42.059 0.030 0.000 0.913 9 L HN 0.534 nan 8.230 nan 0.000 0.445 10 D N -0.358 120.100 120.400 0.098 0.000 2.458 10 D HA 0.338 5.221 4.640 0.405 0.000 0.243 10 D C 1.217 177.590 176.300 0.122 0.000 1.146 10 D CA 1.273 55.332 54.000 0.099 0.000 0.877 10 D CB 0.468 41.351 40.800 0.138 0.000 1.176 10 D HN 0.607 nan 8.370 nan 0.000 0.461 11 G N 1.807 110.668 108.800 0.101 0.000 2.189 11 G HA2 -0.288 3.915 3.960 0.405 0.000 0.267 11 G HA3 -0.288 3.915 3.960 0.405 0.000 0.267 11 G C 0.868 176.001 174.900 0.388 0.000 0.975 11 G CA 0.578 45.839 45.100 0.269 0.000 0.644 11 G HN 0.504 nan 8.290 nan 0.000 0.537 12 V N -0.320 119.759 119.914 0.276 0.000 2.950 12 V HA 0.326 4.689 4.120 0.405 0.000 0.231 12 V C 2.411 178.709 176.094 0.342 0.000 1.205 12 V CA 1.266 63.819 62.300 0.423 0.000 1.239 12 V CB -0.162 31.907 31.823 0.411 0.000 1.050 12 V HN 0.272 nan 8.190 nan 0.000 0.498 13 I N -0.499 120.150 120.570 0.132 0.000 2.339 13 I HA 0.064 4.477 4.170 0.405 0.000 0.245 13 I C 1.123 177.059 176.117 -0.301 0.000 1.096 13 I CA 1.482 62.798 61.300 0.027 0.000 1.408 13 I CB 0.407 38.431 38.000 0.040 0.000 1.092 13 I HN 0.371 nan 8.210 nan 0.000 0.423 14 T N -1.418 112.810 114.554 -0.543 0.000 2.739 14 T HA 0.099 4.692 4.350 0.405 0.000 0.303 14 T C -1.893 172.434 174.700 -0.621 0.000 1.389 14 T CA -0.723 60.892 62.100 -0.807 0.000 1.001 14 T CB 1.614 70.317 68.868 -0.275 0.000 1.436 14 T HN 0.014 nan 8.240 nan 0.000 0.500 15 D N 1.324 121.506 120.400 -0.364 0.000 2.347 15 D HA 0.317 5.200 4.640 0.405 0.000 0.235 15 D C 1.027 177.351 176.300 0.040 0.000 1.149 15 D CA -0.034 53.934 54.000 -0.053 0.000 0.850 15 D CB 1.490 42.340 40.800 0.083 0.000 1.061 15 D HN 0.683 nan 8.370 nan 0.000 0.487 16 T N 0.337 114.970 114.554 0.132 0.000 2.969 16 T HA 0.194 4.787 4.350 0.405 0.000 0.250 16 T C 1.878 176.762 174.700 0.307 0.000 1.021 16 T CA 0.460 62.729 62.100 0.281 0.000 1.003 16 T CB 0.297 69.356 68.868 0.319 0.000 1.040 16 T HN 0.228 nan 8.240 nan 0.000 0.492 17 A N 2.169 125.145 122.820 0.260 0.000 1.917 17 A HA -0.167 4.396 4.320 0.405 0.000 0.219 17 A C 2.280 180.031 177.584 0.279 0.000 1.182 17 A CA 2.246 54.448 52.037 0.275 0.000 0.633 17 A CB -0.911 18.191 19.000 0.170 0.000 0.819 17 A HN 0.531 nan 8.150 nan 0.000 0.448 18 E N -0.771 119.518 120.200 0.148 0.000 2.077 18 E HA -0.182 4.411 4.350 0.405 0.000 0.193 18 E C 1.697 178.421 176.600 0.206 0.000 0.989 18 E CA 1.783 58.265 56.400 0.136 0.000 0.800 18 E CB -0.521 29.139 29.700 -0.067 0.000 0.746 18 E HN 0.769 nan 8.360 nan 0.000 0.452 19 Y N -0.993 119.426 120.300 0.199 0.000 2.200 19 Y HA -0.179 4.390 4.550 0.032 0.000 0.290 19 Y C 2.494 178.505 175.900 0.186 0.000 1.137 19 Y CA 1.534 59.733 58.100 0.164 0.000 1.163 19 Y CB -0.315 38.237 38.460 0.154 0.000 0.988 19 Y HN 0.257 nan 8.280 nan 0.000 0.518 20 H N -1.420 117.863 119.070 0.356 0.000 2.353 20 H HA -0.214 4.598 4.556 0.426 0.000 0.300 20 H C 1.996 177.474 175.328 0.250 0.000 1.090 20 H CA 1.786 57.895 56.048 0.102 0.000 1.327 20 H CB -0.353 29.442 29.762 0.054 0.000 1.383 20 H HN 0.375 nan 8.280 nan 0.000 0.508 21 F N 1.611 121.767 119.950 0.343 0.000 2.075 21 F HA -0.212 4.550 4.527 0.392 0.000 0.297 21 F C 2.339 178.290 175.800 0.252 0.000 1.113 21 F CA 1.341 59.521 58.000 0.300 0.000 1.218 21 F CB -0.006 39.114 39.000 0.200 0.000 0.984 21 F HN -0.087 nan 8.300 nan 0.000 0.472 22 R N 0.381 120.804 120.500 -0.130 0.000 2.096 22 R HA -0.135 4.449 4.340 0.405 0.000 0.235 22 R C 2.436 178.664 176.300 -0.120 0.000 1.127 22 R CA 1.210 57.168 56.100 -0.237 0.000 0.968 22 R CB -0.770 29.523 30.300 -0.011 0.000 0.861 22 R HN 0.447 nan 8.270 nan 0.000 0.440 23 A N -0.028 122.777 122.820 -0.026 0.000 1.929 23 A HA -0.132 4.431 4.320 0.405 0.000 0.216 23 A C 1.745 179.271 177.584 -0.097 0.000 1.176 23 A CA 0.749 52.736 52.037 -0.083 0.000 0.628 23 A CB -0.687 18.247 19.000 -0.112 0.000 0.816 23 A HN 0.440 nan 8.150 nan 0.000 0.444 24 W N -0.040 121.261 121.300 0.001 0.000 2.418 24 W HA -0.032 4.877 4.660 0.415 0.000 0.292 24 W C 2.385 178.880 176.519 -0.041 0.000 1.213 24 W CA 1.233 58.580 57.345 0.003 0.000 1.283 24 W CB 0.134 29.633 29.460 0.065 0.000 1.119 24 W HN 0.240 nan 8.180 nan 0.000 0.542 25 K N 0.569 121.009 120.400 0.066 0.000 2.057 25 K HA -0.156 4.407 4.320 0.405 0.000 0.206 25 K C 2.148 178.731 176.600 -0.028 0.000 1.050 25 K CA 1.473 57.723 56.287 -0.062 0.000 0.935 25 K CB -0.307 31.959 32.500 -0.390 0.000 0.715 25 K HN 0.078 nan 8.250 nan 0.000 0.439 26 A N 1.231 124.025 122.820 -0.044 0.000 1.902 26 A HA -0.149 4.414 4.320 0.405 0.000 0.217 26 A C 2.038 179.624 177.584 0.004 0.000 1.181 26 A CA 1.248 53.269 52.037 -0.028 0.000 0.623 26 A CB -0.556 18.420 19.000 -0.041 0.000 0.818 26 A HN 0.375 nan 8.150 nan 0.000 0.443 27 L N -0.302 120.941 121.223 0.034 0.000 2.027 27 L HA -0.038 4.545 4.340 0.405 0.000 0.206 27 L C 2.721 179.634 176.870 0.073 0.000 1.074 27 L CA 2.134 57.008 54.840 0.057 0.000 0.745 27 L CB -0.672 41.451 42.059 0.107 0.000 0.898 27 L HN 0.338 nan 8.230 nan 0.000 0.433 28 A N -0.749 122.132 122.820 0.102 0.000 1.883 28 A HA -0.257 4.306 4.320 0.405 0.000 0.217 28 A C 2.178 179.781 177.584 0.031 0.000 1.186 28 A CA 2.025 54.105 52.037 0.071 0.000 0.624 28 A CB -0.715 18.332 19.000 0.079 0.000 0.822 28 A HN 0.625 nan 8.150 nan 0.000 0.444 29 E N -0.532 119.681 120.200 0.022 0.000 2.204 29 E HA -0.166 4.427 4.350 0.405 0.000 0.194 29 E C 1.916 178.520 176.600 0.006 0.000 0.989 29 E CA 1.027 57.432 56.400 0.008 0.000 0.824 29 E CB -0.122 29.578 29.700 0.001 0.000 0.756 29 E HN 0.738 nan 8.360 nan 0.000 0.477 30 E N 0.607 120.813 120.200 0.009 0.000 2.107 30 E HA -0.127 4.466 4.350 0.405 0.000 0.191 30 E C 1.951 178.556 176.600 0.008 0.000 0.982 30 E CA 0.891 57.295 56.400 0.006 0.000 0.809 30 E CB -0.055 29.647 29.700 0.005 0.000 0.756 30 E HN 0.405 nan 8.360 nan 0.000 0.459 31 I N -3.357 117.221 120.570 0.013 0.000 3.855 31 I HA 0.388 4.801 4.170 0.405 0.000 0.327 31 I C 0.994 177.116 176.117 0.007 0.000 1.359 31 I CA 0.308 61.615 61.300 0.013 0.000 1.142 31 I CB 0.194 38.205 38.000 0.019 0.000 1.041 31 I HN 0.080 nan 8.210 nan 0.000 0.403 32 G N 2.254 111.056 108.800 0.004 0.000 2.143 32 G HA2 -0.239 3.964 3.960 0.405 0.000 0.249 32 G HA3 -0.239 3.964 3.960 0.405 0.000 0.249 32 G C -0.001 174.893 174.900 -0.010 0.000 0.981 32 G CA 0.113 45.211 45.100 -0.002 0.000 0.665 32 G HN 0.507 nan 8.290 nan 0.000 0.528 33 I N 0.677 121.240 120.570 -0.012 0.000 2.307 33 I HA 0.292 4.705 4.170 0.405 0.000 0.289 33 I C 0.746 176.846 176.117 -0.029 0.000 1.021 33 I CA -0.581 60.700 61.300 -0.032 0.000 1.224 33 I CB 1.135 39.111 38.000 -0.040 0.000 1.376 33 I HN 0.101 nan 8.210 nan 0.000 0.470 34 N N 3.627 122.305 118.700 -0.036 0.000 2.236 34 N HA 0.073 5.056 4.740 0.405 0.000 0.196 34 N C 1.701 177.195 175.510 -0.027 0.000 1.114 34 N CA -0.063 52.975 53.050 -0.020 0.000 0.859 34 N CB 0.691 39.172 38.487 -0.010 0.000 0.982 34 N HN 0.782 nan 8.380 nan 0.000 0.493 35 G N 0.083 108.831 108.800 -0.087 0.000 2.920 35 G HA2 0.004 4.207 3.960 0.405 0.000 0.208 35 G HA3 0.004 4.207 3.960 0.405 0.000 0.208 35 G C 0.289 175.122 174.900 -0.112 0.000 1.159 35 G CA -0.046 44.973 45.100 -0.135 0.000 0.784 35 G HN 0.089 nan 8.290 nan 0.000 0.535 36 V N 3.123 123.042 119.914 0.008 0.000 2.287 36 V HA 0.198 4.561 4.120 0.405 0.000 0.246 36 V C -0.231 176.101 176.094 0.397 0.000 1.165 36 V CA -0.595 61.860 62.300 0.258 0.000 1.088 36 V CB -0.358 31.633 31.823 0.280 0.000 1.242 36 V HN 0.451 nan 8.190 nan 0.000 0.497 37 D N 3.288 123.933 120.400 0.408 0.000 2.592 37 D HA 0.341 5.224 4.640 0.405 0.000 0.259 37 D C 1.045 177.507 176.300 0.269 0.000 1.144 37 D CA -1.075 53.165 54.000 0.399 0.000 1.080 37 D CB 0.907 41.837 40.800 0.217 0.000 1.225 37 D HN 0.012 nan 8.370 nan 0.000 0.619 38 R N -0.949 119.546 120.500 -0.007 0.000 2.152 38 R HA -0.164 4.419 4.340 0.405 0.000 0.232 38 R C 2.005 178.228 176.300 -0.130 0.000 1.117 38 R CA 1.382 57.294 56.100 -0.314 0.000 0.981 38 R CB -0.177 29.945 30.300 -0.297 0.000 0.870 38 R HN 0.614 nan 8.270 nan 0.000 0.451 39 Q N 0.014 119.815 119.800 0.001 0.000 2.049 39 Q HA -0.169 4.414 4.340 0.405 0.000 0.198 39 Q C 1.747 177.787 176.000 0.067 0.000 0.971 39 Q CA 1.347 57.167 55.803 0.029 0.000 0.833 39 Q CB -0.103 28.672 28.738 0.062 0.000 0.896 39 Q HN 0.267 nan 8.270 nan 0.000 0.434 40 F N 1.420 121.371 119.950 0.001 0.000 2.293 40 F HA -0.077 4.690 4.527 0.400 0.000 0.300 40 F C 1.693 177.496 175.800 0.004 0.000 1.086 40 F CA 1.418 59.425 58.000 0.012 0.000 1.375 40 F CB -0.259 38.765 39.000 0.040 0.000 1.045 40 F HN 0.174 nan 8.300 nan 0.000 0.516 41 N N 0.659 119.322 118.700 -0.063 0.000 2.519 41 N HA -0.160 4.823 4.740 0.405 0.000 0.186 41 N C 1.557 176.949 175.510 -0.198 0.000 1.062 41 N CA 1.084 54.055 53.050 -0.132 0.000 0.910 41 N CB -0.204 38.203 38.487 -0.133 0.000 0.958 41 N HN 0.455 nan 8.380 nan 0.000 0.445 42 E N -0.404 119.681 120.200 -0.192 0.000 2.204 42 E HA -0.149 4.444 4.350 0.405 0.000 0.194 42 E C 1.463 177.948 176.600 -0.191 0.000 0.989 42 E CA 0.734 57.043 56.400 -0.152 0.000 0.824 42 E CB 0.017 29.654 29.700 -0.106 0.000 0.756 42 E HN 0.582 nan 8.360 nan 0.000 0.477 43 Q N -0.285 119.321 119.800 -0.322 0.000 2.389 43 Q HA -0.035 4.548 4.340 0.405 0.000 0.204 43 Q C 1.419 177.208 176.000 -0.351 0.000 0.944 43 Q CA 0.377 55.970 55.803 -0.351 0.000 0.908 43 Q CB 0.355 28.786 28.738 -0.512 0.000 1.002 43 Q HN 0.139 nan 8.270 nan 0.000 0.493 44 L N 0.228 121.229 121.223 -0.371 0.000 2.463 44 L HA 0.094 4.677 4.340 0.405 0.000 0.219 44 L C 0.496 177.277 176.870 -0.148 0.000 1.088 44 L CA 0.596 55.264 54.840 -0.287 0.000 0.849 44 L CB -0.063 41.818 42.059 -0.296 0.000 1.012 44 L HN -0.104 nan 8.230 nan 0.000 0.468 45 K N 0.537 120.873 120.400 -0.107 0.000 2.430 45 K HA 0.291 4.854 4.320 0.405 0.000 0.280 45 K C 1.289 177.875 176.600 -0.024 0.000 1.063 45 K CA 1.026 57.289 56.287 -0.039 0.000 1.071 45 K CB -0.328 32.152 32.500 -0.034 0.000 0.899 45 K HN 0.296 nan 8.250 nan 0.000 0.473 46 G N 2.189 110.986 108.800 -0.005 0.000 2.184 46 G HA2 -0.262 3.941 3.960 0.405 0.000 0.264 46 G HA3 -0.262 3.941 3.960 0.405 0.000 0.264 46 G C 0.055 174.943 174.900 -0.018 0.000 0.975 46 G CA 0.275 45.379 45.100 0.006 0.000 0.642 46 G HN 0.547 nan 8.290 nan 0.000 0.536 47 V N 1.994 121.879 119.914 -0.049 0.000 2.732 47 V HA 0.541 4.904 4.120 0.405 0.000 0.297 47 V C 1.480 177.544 176.094 -0.049 0.000 1.060 47 V CA 0.060 62.327 62.300 -0.055 0.000 1.038 47 V CB 1.502 33.268 31.823 -0.096 0.000 1.003 47 V HN 1.023 nan 8.190 nan 0.000 0.481 48 S N 4.761 120.448 115.700 -0.022 0.000 2.572 48 S HA 0.056 4.769 4.470 0.405 0.000 0.267 48 S C 1.232 175.864 174.600 0.054 0.000 1.361 48 S CA 0.191 58.398 58.200 0.011 0.000 1.009 48 S CB 0.401 63.618 63.200 0.028 0.000 0.888 48 S HN 0.728 nan 8.310 nan 0.000 0.553 49 R N 0.718 121.290 120.500 0.120 0.000 2.083 49 R HA -0.153 4.431 4.340 0.405 0.000 0.237 49 R C 1.888 178.329 176.300 0.235 0.000 1.137 49 R CA 2.123 58.389 56.100 0.277 0.000 0.951 49 R CB -0.473 29.951 30.300 0.206 0.000 0.851 49 R HN 0.833 nan 8.270 nan 0.000 0.434 50 E N 0.384 120.699 120.200 0.191 0.000 2.072 50 E HA -0.138 4.455 4.350 0.405 0.000 0.191 50 E C 1.639 178.383 176.600 0.240 0.000 0.985 50 E CA 1.439 58.014 56.400 0.293 0.000 0.801 50 E CB -0.118 29.774 29.700 0.320 0.000 0.750 50 E HN 0.362 nan 8.360 nan 0.000 0.452 51 D N -0.312 120.148 120.400 0.100 0.000 2.183 51 D HA -0.020 4.863 4.640 0.405 0.000 0.203 51 D C 1.769 178.019 176.300 -0.083 0.000 0.969 51 D CA 0.743 54.761 54.000 0.030 0.000 0.842 51 D CB -0.119 40.681 40.800 0.001 0.000 0.957 51 D HN 0.007 nan 8.370 nan 0.000 0.484 52 S N 0.601 116.176 115.700 -0.210 0.000 2.371 52 S HA -0.089 4.624 4.470 0.405 0.000 0.224 52 S C 1.827 176.012 174.600 -0.692 0.000 1.029 52 S CA 0.225 58.108 58.200 -0.528 0.000 0.978 52 S CB -0.110 62.607 63.200 -0.804 0.000 0.833 52 S HN 0.153 nan 8.310 nan 0.000 0.466 53 L N 1.958 122.813 121.223 -0.613 0.000 2.046 53 L HA -0.053 4.530 4.340 0.405 0.000 0.208 53 L C 2.308 179.102 176.870 -0.127 0.000 1.077 53 L CA 1.830 56.405 54.840 -0.442 0.000 0.747 53 L CB -0.861 40.972 42.059 -0.376 0.000 0.896 53 L HN 0.146 nan 8.230 nan 0.000 0.432 54 Q N -0.064 119.784 119.800 0.080 0.000 2.124 54 Q HA -0.209 4.374 4.340 0.405 0.000 0.202 54 Q C 2.189 178.239 176.000 0.083 0.000 0.977 54 Q CA 1.829 57.751 55.803 0.198 0.000 0.850 54 Q CB -0.110 28.763 28.738 0.226 0.000 0.901 54 Q HN 0.504 nan 8.270 nan 0.000 0.429 55 K N -0.549 119.866 120.400 0.025 0.000 2.148 55 K HA -0.036 4.527 4.320 0.405 0.000 0.204 55 K C 1.958 178.678 176.600 0.200 0.000 1.050 55 K CA 1.182 57.525 56.287 0.093 0.000 0.942 55 K CB -0.044 32.468 32.500 0.020 0.000 0.724 55 K HN 0.271 nan 8.250 nan 0.000 0.446 56 I N 0.910 121.534 120.570 0.090 0.000 2.286 56 I HA -0.243 4.170 4.170 0.405 0.000 0.245 56 I C 2.022 178.140 176.117 0.002 0.000 1.104 56 I CA 1.033 62.370 61.300 0.063 0.000 1.397 56 I CB -0.142 37.853 38.000 -0.007 0.000 1.072 56 I HN 0.089 nan 8.210 nan 0.000 0.417 57 L N 0.248 121.486 121.223 0.024 0.000 2.141 57 L HA -0.198 4.385 4.340 0.405 0.000 0.209 57 L C 1.869 178.757 176.870 0.030 0.000 1.094 57 L CA 1.063 55.925 54.840 0.038 0.000 0.763 57 L CB -0.596 41.517 42.059 0.091 0.000 0.908 57 L HN 0.231 nan 8.230 nan 0.000 0.437 58 D N -0.151 120.275 120.400 0.042 0.000 2.269 58 D HA -0.126 4.757 4.640 0.405 0.000 0.208 58 D C 2.041 178.342 176.300 0.001 0.000 0.963 58 D CA 0.705 54.726 54.000 0.035 0.000 0.864 58 D CB 0.069 40.904 40.800 0.058 0.000 0.936 58 D HN 0.126 nan 8.370 nan 0.000 0.505 59 L N 0.364 121.560 121.223 -0.045 0.000 2.141 59 L HA -0.001 4.582 4.340 0.405 0.000 0.209 59 L C 1.667 178.469 176.870 -0.112 0.000 1.094 59 L CA 1.350 56.101 54.840 -0.148 0.000 0.763 59 L CB -0.183 41.639 42.059 -0.395 0.000 0.908 59 L HN -0.036 nan 8.230 nan 0.000 0.437 60 A N -2.141 120.634 122.820 -0.075 0.000 2.470 60 A HA 0.223 4.786 4.320 0.405 0.000 0.251 60 A C 0.650 178.221 177.584 -0.022 0.000 1.245 60 A CA 0.387 52.394 52.037 -0.050 0.000 0.932 60 A CB -0.293 18.679 19.000 -0.046 0.000 1.037 60 A HN 0.440 nan 8.150 nan 0.000 0.522 61 D N -0.354 120.039 120.400 -0.012 0.000 2.708 61 D HA -0.179 4.704 4.640 0.405 0.000 0.236 61 D C 0.115 176.422 176.300 0.011 0.000 1.146 61 D CA 1.294 55.295 54.000 0.003 0.000 0.662 61 D CB -1.103 39.697 40.800 -0.000 0.000 1.059 61 D HN 0.626 nan 8.370 nan 0.000 0.428 62 K N 1.001 121.412 120.400 0.018 0.000 2.276 62 K HA 0.258 4.821 4.320 0.405 0.000 0.283 62 K C -0.258 176.370 176.600 0.046 0.000 1.044 62 K CA -0.438 55.866 56.287 0.028 0.000 0.944 62 K CB 0.572 33.089 32.500 0.029 0.000 1.012 62 K HN 0.021 nan 8.250 nan 0.000 0.472 63 K N 3.342 123.767 120.400 0.042 0.000 2.213 63 K HA 0.338 4.901 4.320 0.405 0.000 0.270 63 K C -0.694 175.943 176.600 0.060 0.000 1.002 63 K CA -0.940 55.375 56.287 0.047 0.000 0.868 63 K CB 1.599 34.117 32.500 0.030 0.000 1.093 63 K HN 0.373 nan 8.250 nan 0.000 0.454 64 V N -1.245 118.719 119.914 0.085 0.000 3.078 64 V HA 0.573 4.936 4.120 0.405 0.000 0.311 64 V C -0.028 176.121 176.094 0.092 0.000 1.138 64 V CA -1.096 61.266 62.300 0.103 0.000 1.007 64 V CB 1.700 33.621 31.823 0.164 0.000 1.045 64 V HN 0.854 nan 8.190 nan 0.000 0.432 65 S N 1.830 117.581 115.700 0.084 0.000 2.645 65 S HA 0.683 5.396 4.470 0.405 0.000 0.266 65 S C 1.354 176.010 174.600 0.093 0.000 1.258 65 S CA 0.025 58.263 58.200 0.063 0.000 0.990 65 S CB 1.335 64.565 63.200 0.050 0.000 0.967 65 S HN 1.972 nan 8.310 nan 0.000 0.556 66 A N 0.419 123.271 122.820 0.053 0.000 1.972 66 A HA -0.055 4.508 4.320 0.405 0.000 0.219 66 A C 2.087 179.748 177.584 0.128 0.000 1.169 66 A CA 1.437 53.511 52.037 0.061 0.000 0.635 66 A CB -0.972 18.032 19.000 0.006 0.000 0.810 66 A HN 0.936 nan 8.150 nan 0.000 0.446 67 E N -0.783 119.472 120.200 0.092 0.000 2.106 67 E HA -0.178 4.415 4.350 0.405 0.000 0.192 67 E C 2.005 178.666 176.600 0.101 0.000 0.984 67 E CA 1.090 57.541 56.400 0.085 0.000 0.806 67 E CB -0.089 29.644 29.700 0.054 0.000 0.750 67 E HN 0.776 nan 8.360 nan 0.000 0.458 68 E N 0.013 120.280 120.200 0.111 0.000 2.107 68 E HA -0.154 4.439 4.350 0.405 0.000 0.191 68 E C 1.750 178.432 176.600 0.136 0.000 0.982 68 E CA 0.388 56.850 56.400 0.103 0.000 0.809 68 E CB -0.008 29.747 29.700 0.092 0.000 0.756 68 E HN 0.146 nan 8.360 nan 0.000 0.459 69 F N 1.747 121.719 119.950 0.036 0.000 2.102 69 F HA -0.195 4.578 4.527 0.411 0.000 0.298 69 F C 2.017 177.852 175.800 0.058 0.000 1.105 69 F CA 1.310 59.339 58.000 0.049 0.000 1.239 69 F CB 0.141 39.164 39.000 0.040 0.000 0.991 69 F HN -0.138 nan 8.300 nan 0.000 0.474 70 K N 0.257 120.812 120.400 0.258 0.000 2.148 70 K HA -0.182 4.381 4.320 0.405 0.000 0.204 70 K C 1.931 178.559 176.600 0.046 0.000 1.050 70 K CA 1.333 57.709 56.287 0.149 0.000 0.942 70 K CB -0.505 32.086 32.500 0.153 0.000 0.724 70 K HN 0.320 nan 8.250 nan 0.000 0.446 71 E N 0.976 121.200 120.200 0.040 0.000 2.107 71 E HA -0.017 4.576 4.350 0.405 0.000 0.191 71 E C 1.949 178.539 176.600 -0.017 0.000 0.982 71 E CA 0.683 57.090 56.400 0.012 0.000 0.809 71 E CB -0.084 29.629 29.700 0.021 0.000 0.756 71 E HN 0.159 nan 8.360 nan 0.000 0.459 72 L N -0.316 120.885 121.223 -0.036 0.000 2.056 72 L HA -0.068 4.516 4.340 0.405 0.000 0.207 72 L C 2.433 179.266 176.870 -0.061 0.000 1.078 72 L CA 1.031 55.841 54.840 -0.049 0.000 0.749 72 L CB -0.485 41.535 42.059 -0.065 0.000 0.901 72 L HN 0.193 nan 8.230 nan 0.000 0.433 73 A N -0.059 122.698 122.820 -0.106 0.000 1.930 73 A HA -0.229 4.334 4.320 0.405 0.000 0.217 73 A C 2.406 179.946 177.584 -0.075 0.000 1.175 73 A CA 1.726 53.723 52.037 -0.066 0.000 0.627 73 A CB -0.377 18.582 19.000 -0.069 0.000 0.815 73 A HN 0.304 nan 8.150 nan 0.000 0.443 74 K N -0.495 119.874 120.400 -0.051 0.000 2.097 74 K HA -0.112 4.451 4.320 0.405 0.000 0.205 74 K C 2.306 178.864 176.600 -0.070 0.000 1.050 74 K CA 1.177 57.435 56.287 -0.048 0.000 0.938 74 K CB -0.191 32.295 32.500 -0.025 0.000 0.718 74 K HN 0.418 nan 8.250 nan 0.000 0.442 75 R N 0.871 121.330 120.500 -0.069 0.000 2.081 75 R HA -0.126 4.457 4.340 0.405 0.000 0.235 75 R C 2.431 178.665 176.300 -0.111 0.000 1.131 75 R CA 1.501 57.558 56.100 -0.071 0.000 0.960 75 R CB -0.061 30.210 30.300 -0.050 0.000 0.856 75 R HN 0.032 nan 8.270 nan 0.000 0.436 76 K N 0.540 120.835 120.400 -0.175 0.000 2.057 76 K HA -0.169 4.394 4.320 0.405 0.000 0.206 76 K C 1.632 178.073 176.600 -0.265 0.000 1.050 76 K CA 1.815 57.917 56.287 -0.308 0.000 0.935 76 K CB -0.334 31.767 32.500 -0.665 0.000 0.715 76 K HN 0.086 nan 8.250 nan 0.000 0.439 77 N N 1.484 120.055 118.700 -0.213 0.000 2.120 77 N HA -0.159 4.824 4.740 0.405 0.000 0.188 77 N C 1.276 176.756 175.510 -0.050 0.000 1.024 77 N CA 1.886 54.880 53.050 -0.094 0.000 0.852 77 N CB -0.176 38.273 38.487 -0.064 0.000 1.003 77 N HN 0.165 nan 8.380 nan 0.000 0.424 78 D N -0.451 119.901 120.400 -0.081 0.000 2.144 78 D HA -0.142 4.741 4.640 0.405 0.000 0.199 78 D C 1.550 177.793 176.300 -0.095 0.000 0.984 78 D CA 0.750 54.698 54.000 -0.087 0.000 0.834 78 D CB -0.560 40.193 40.800 -0.078 0.000 0.955 78 D HN 0.353 nan 8.370 nan 0.000 0.465 79 N N -0.246 118.401 118.700 -0.089 0.000 2.106 79 N HA -0.197 4.786 4.740 0.405 0.000 0.188 79 N C 1.758 177.213 175.510 -0.091 0.000 1.029 79 N CA 0.859 53.856 53.050 -0.088 0.000 0.848 79 N CB -0.423 38.014 38.487 -0.084 0.000 1.007 79 N HN 0.188 nan 8.380 nan 0.000 0.423 80 Y N 0.799 120.982 120.300 -0.196 0.000 2.181 80 Y HA -0.089 4.686 4.550 0.375 0.000 0.288 80 Y C 2.157 177.930 175.900 -0.211 0.000 1.146 80 Y CA 1.326 59.297 58.100 -0.215 0.000 1.164 80 Y CB -0.545 37.788 38.460 -0.211 0.000 0.982 80 Y HN -0.080 nan 8.280 nan 0.000 0.515 81 V N 0.885 120.633 119.914 -0.276 0.000 2.469 81 V HA -0.329 4.034 4.120 0.405 0.000 0.251 81 V C 2.232 178.135 176.094 -0.318 0.000 1.064 81 V CA 2.302 64.403 62.300 -0.333 0.000 1.066 81 V CB -0.592 31.091 31.823 -0.233 0.000 0.667 81 V HN 0.369 nan 8.190 nan 0.000 0.461 82 K N -0.519 119.726 120.400 -0.257 0.000 2.025 82 K HA -0.079 4.485 4.320 0.405 0.000 0.207 82 K C 2.177 178.615 176.600 -0.271 0.000 1.049 82 K CA 1.472 57.634 56.287 -0.209 0.000 0.933 82 K CB -0.261 32.149 32.500 -0.150 0.000 0.714 82 K HN 0.374 nan 8.250 nan 0.000 0.438 83 M N 0.842 120.218 119.600 -0.372 0.000 2.202 83 M HA -0.130 4.593 4.480 0.405 0.000 0.262 83 M C 1.994 177.835 176.300 -0.764 0.000 1.063 83 M CA 1.485 56.475 55.300 -0.517 0.000 1.097 83 M CB -0.394 31.868 32.600 -0.563 0.000 1.382 83 M HN 0.227 nan 8.290 nan 0.000 0.413 84 I N -3.015 117.106 120.570 -0.749 0.000 3.875 84 I HA 0.041 4.454 4.170 0.405 0.000 0.329 84 I C 1.636 177.606 176.117 -0.245 0.000 1.295 84 I CA -0.087 60.849 61.300 -0.606 0.000 1.129 84 I CB -0.253 37.352 38.000 -0.657 0.000 1.008 84 I HN 0.086 nan 8.210 nan 0.000 0.413 85 Q N 1.632 121.335 119.800 -0.162 0.000 2.170 85 Q HA -0.154 4.429 4.340 0.405 0.000 0.203 85 Q C 0.920 176.883 176.000 -0.062 0.000 0.976 85 Q CA 1.499 57.288 55.803 -0.023 0.000 0.858 85 Q CB -0.246 28.472 28.738 -0.033 0.000 0.907 85 Q HN 0.612 nan 8.270 nan 0.000 0.433 86 D N -0.226 120.114 120.400 -0.100 0.000 2.328 86 D HA 0.046 4.929 4.640 0.405 0.000 0.221 86 D C -0.105 176.154 176.300 -0.069 0.000 1.072 86 D CA -0.038 53.920 54.000 -0.071 0.000 0.850 86 D CB 0.438 41.210 40.800 -0.047 0.000 0.922 86 D HN -0.067 nan 8.370 nan 0.000 0.516 87 V N 1.471 121.321 119.914 -0.107 0.000 2.599 87 V HA 0.146 4.509 4.120 0.405 0.000 0.300 87 V C 0.842 176.880 176.094 -0.094 0.000 1.034 87 V CA 0.205 62.454 62.300 -0.084 0.000 1.115 87 V CB 0.931 32.684 31.823 -0.118 0.000 0.934 87 V HN 0.219 nan 8.190 nan 0.000 0.485 88 S N 4.640 120.310 115.700 -0.050 0.000 2.732 88 S HA 0.591 5.304 4.470 0.405 0.000 0.293 88 S C -2.400 172.187 174.600 -0.023 0.000 1.159 88 S CA -1.463 56.711 58.200 -0.045 0.000 0.847 88 S CB 2.024 65.210 63.200 -0.023 0.000 1.169 88 S HN 0.356 nan 8.310 nan 0.000 0.501 89 P HA 0.080 nan 4.420 nan 0.000 0.221 89 P C 1.227 178.543 177.300 0.026 0.000 1.145 89 P CA 1.563 64.668 63.100 0.009 0.000 0.795 89 P CB -0.202 31.507 31.700 0.016 0.000 0.775 90 A N -0.531 122.304 122.820 0.025 0.000 2.168 90 A HA -0.136 4.427 4.320 0.405 0.000 0.215 90 A C 1.656 179.277 177.584 0.061 0.000 1.152 90 A CA 1.339 53.400 52.037 0.040 0.000 0.716 90 A CB -0.800 18.219 19.000 0.032 0.000 0.794 90 A HN 0.100 nan 8.150 nan 0.000 0.465 91 D N -0.432 120.001 120.400 0.056 0.000 2.350 91 D HA 0.109 4.992 4.640 0.405 0.000 0.213 91 D C 0.161 176.512 176.300 0.086 0.000 1.031 91 D CA 0.196 54.242 54.000 0.077 0.000 0.861 91 D CB 0.248 41.081 40.800 0.055 0.000 0.926 91 D HN 0.158 nan 8.370 nan 0.000 0.520 92 V N 1.999 121.959 119.914 0.077 0.000 2.585 92 V HA -0.058 4.305 4.120 0.405 0.000 0.296 92 V C 0.600 176.827 176.094 0.220 0.000 1.035 92 V CA -0.260 62.093 62.300 0.089 0.000 1.084 92 V CB -0.147 31.715 31.823 0.066 0.000 0.953 92 V HN 0.139 nan 8.190 nan 0.000 0.483 93 Y N 4.965 125.311 120.300 0.075 0.000 2.578 93 Y HA 0.056 4.846 4.550 0.400 0.000 0.339 93 Y C -1.543 174.401 175.900 0.074 0.000 1.231 93 Y CA -1.811 56.337 58.100 0.080 0.000 1.461 93 Y CB 0.626 39.154 38.460 0.114 0.000 1.323 93 Y HN 0.482 nan 8.280 nan 0.000 0.590 94 P HA -0.054 nan 4.420 nan 0.000 0.264 94 P C 0.567 177.932 177.300 0.109 0.000 1.183 94 P CA 1.698 64.848 63.100 0.084 0.000 0.763 94 P CB 0.442 32.148 31.700 0.010 0.000 0.807 95 G N 2.894 111.746 108.800 0.087 0.000 2.267 95 G HA2 -0.317 3.886 3.960 0.405 0.000 0.257 95 G HA3 -0.317 3.886 3.960 0.405 0.000 0.257 95 G C 1.059 176.044 174.900 0.142 0.000 0.998 95 G CA 0.183 45.344 45.100 0.101 0.000 0.620 95 G HN 0.440 nan 8.290 nan 0.000 0.529 96 I N 0.370 121.046 120.570 0.176 0.000 2.179 96 I HA -0.059 4.354 4.170 0.405 0.000 0.242 96 I C 2.726 178.863 176.117 0.035 0.000 1.088 96 I CA 1.868 63.276 61.300 0.180 0.000 1.357 96 I CB -1.130 37.004 38.000 0.223 0.000 1.051 96 I HN 0.341 nan 8.210 nan 0.000 0.409 97 L N 0.813 122.026 121.223 -0.016 0.000 2.046 97 L HA -0.229 4.354 4.340 0.405 0.000 0.208 97 L C 2.532 179.297 176.870 -0.176 0.000 1.077 97 L CA 1.857 56.610 54.840 -0.146 0.000 0.747 97 L CB -0.843 41.158 42.059 -0.097 0.000 0.896 97 L HN 0.190 nan 8.230 nan 0.000 0.432 98 Q N -1.102 118.659 119.800 -0.065 0.000 2.119 98 Q HA -0.185 4.398 4.340 0.405 0.000 0.201 98 Q C 2.079 178.066 176.000 -0.022 0.000 0.972 98 Q CA 1.833 57.611 55.803 -0.042 0.000 0.847 98 Q CB -0.407 28.332 28.738 0.001 0.000 0.903 98 Q HN 0.515 nan 8.270 nan 0.000 0.433 99 L N -0.387 120.854 121.223 0.030 0.000 2.046 99 L HA -0.100 4.483 4.340 0.405 0.000 0.208 99 L C 1.816 178.712 176.870 0.044 0.000 1.077 99 L CA 1.665 56.560 54.840 0.092 0.000 0.747 99 L CB -0.521 41.660 42.059 0.204 0.000 0.896 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 L N -0.650 120.528 121.223 -0.075 0.000 2.046 100 L HA -0.235 4.348 4.340 0.405 0.000 0.208 100 L C 2.616 179.367 176.870 -0.198 0.000 1.077 100 L CA 1.554 56.264 54.840 -0.216 0.000 0.747 100 L CB -0.562 41.216 42.059 -0.469 0.000 0.896 100 L HN 0.258 nan 8.230 nan 0.000 0.432 101 K N -0.323 119.928 120.400 -0.249 0.000 2.057 101 K HA -0.152 4.411 4.320 0.405 0.000 0.206 101 K C 1.672 178.257 176.600 -0.025 0.000 1.050 101 K CA 1.349 57.561 56.287 -0.124 0.000 0.935 101 K CB -0.111 32.313 32.500 -0.126 0.000 0.715 101 K HN 0.245 nan 8.250 nan 0.000 0.439 102 D N 0.867 121.257 120.400 -0.017 0.000 2.183 102 D HA -0.083 4.800 4.640 0.405 0.000 0.203 102 D C 1.846 178.154 176.300 0.013 0.000 0.969 102 D CA 0.850 54.856 54.000 0.011 0.000 0.842 102 D CB 0.021 40.840 40.800 0.032 0.000 0.957 102 D HN 0.127 nan 8.370 nan 0.000 0.484 103 L N 0.073 121.309 121.223 0.022 0.000 2.131 103 L HA -0.050 4.533 4.340 0.405 0.000 0.206 103 L C 2.448 179.315 176.870 -0.006 0.000 1.087 103 L CA 0.510 55.361 54.840 0.020 0.000 0.767 103 L CB -0.121 41.980 42.059 0.071 0.000 0.917 103 L HN -0.091 nan 8.230 nan 0.000 0.441 104 R N 0.044 120.550 120.500 0.010 0.000 2.075 104 R HA -0.141 4.442 4.340 0.405 0.000 0.232 104 R C 2.505 178.812 176.300 0.010 0.000 1.126 104 R CA 1.862 57.977 56.100 0.024 0.000 0.963 104 R CB -0.755 29.599 30.300 0.091 0.000 0.858 104 R HN 0.176 nan 8.270 nan 0.000 0.435 105 S N 0.002 115.708 115.700 0.010 0.000 2.382 105 S HA -0.025 4.688 4.470 0.405 0.000 0.228 105 S C 1.228 175.816 174.600 -0.020 0.000 1.027 105 S CA 1.242 59.443 58.200 0.002 0.000 0.991 105 S CB -0.290 62.913 63.200 0.006 0.000 0.823 105 S HN 0.508 nan 8.310 nan 0.000 0.469 106 N N 0.719 119.397 118.700 -0.037 0.000 2.314 106 N HA 0.075 5.058 4.740 0.405 0.000 0.200 106 N C -0.432 175.023 175.510 -0.092 0.000 1.135 106 N CA 0.061 53.068 53.050 -0.071 0.000 0.835 106 N CB 0.257 38.685 38.487 -0.098 0.000 0.989 106 N HN 0.206 nan 8.380 nan 0.000 0.478 107 K N 0.386 120.747 120.400 -0.064 0.000 3.088 107 K HA -0.174 4.389 4.320 0.405 0.000 0.273 107 K C -0.340 176.208 176.600 -0.086 0.000 1.111 107 K CA 0.645 56.895 56.287 -0.062 0.000 0.803 107 K CB -1.928 30.538 32.500 -0.058 0.000 1.226 107 K HN 0.387 nan 8.250 nan 0.000 0.485 108 I N 1.975 122.485 120.570 -0.100 0.000 2.342 108 I HA 0.079 4.492 4.170 0.405 0.000 0.291 108 I C 0.984 177.076 176.117 -0.040 0.000 1.010 108 I CA -0.657 60.572 61.300 -0.118 0.000 1.308 108 I CB 0.869 38.755 38.000 -0.189 0.000 1.400 108 I HN -0.210 nan 8.210 nan 0.000 0.488 109 K N 6.871 127.257 120.400 -0.022 0.000 2.436 109 K HA 0.348 4.911 4.320 0.405 0.000 0.275 109 K C -0.483 176.141 176.600 0.040 0.000 0.999 109 K CA 0.141 56.434 56.287 0.010 0.000 0.980 109 K CB 0.799 33.314 32.500 0.024 0.000 0.919 109 K HN 0.486 nan 8.250 nan 0.000 0.484 110 I N 1.776 122.352 120.570 0.009 0.000 2.389 110 I HA 0.337 4.750 4.170 0.405 0.000 0.288 110 I C -0.283 175.853 176.117 0.032 0.000 0.999 110 I CA -0.621 60.663 61.300 -0.028 0.000 1.129 110 I CB 1.917 39.722 38.000 -0.325 0.000 1.288 110 I HN 0.527 nan 8.210 nan 0.000 0.444 111 A N 6.097 129.043 122.820 0.210 0.000 2.435 111 A HA 0.824 5.387 4.320 0.405 0.000 0.304 111 A C -1.511 176.363 177.584 0.483 0.000 1.064 111 A CA -0.556 51.672 52.037 0.318 0.000 0.727 111 A CB 1.715 20.836 19.000 0.201 0.000 1.284 111 A HN 0.579 nan 8.150 nan 0.000 0.415 112 L N 1.656 123.130 121.223 0.419 0.000 2.289 112 L HA 0.710 5.293 4.340 0.405 0.000 0.285 112 L C 0.467 177.367 176.870 0.050 0.000 1.049 112 L CA 0.284 55.277 54.840 0.255 0.000 0.804 112 L CB 1.551 43.602 42.059 -0.013 0.000 1.195 112 L HN 0.884 nan 8.230 nan 0.000 0.428 113 A N 3.379 126.163 122.820 -0.060 0.000 3.201 113 A HA 0.518 5.081 4.320 0.405 0.000 0.312 113 A C -0.111 177.267 177.584 -0.343 0.000 1.011 113 A CA -0.257 51.558 52.037 -0.371 0.000 0.987 113 A CB 0.003 18.443 19.000 -0.933 0.000 1.060 113 A HN 0.588 nan 8.150 nan 0.000 0.505 114 S N -0.056 115.554 115.700 -0.150 0.000 2.525 114 S HA 0.581 5.294 4.470 0.405 0.000 0.290 114 S C 1.109 175.667 174.600 -0.070 0.000 1.152 114 S CA 0.192 58.343 58.200 -0.081 0.000 1.072 114 S CB 1.381 64.566 63.200 -0.024 0.000 1.027 114 S HN 1.058 nan 8.310 nan 0.000 0.500 115 A N 3.251 126.042 122.820 -0.049 0.000 2.235 115 A HA 0.253 4.816 4.320 0.405 0.000 0.208 115 A C 1.138 178.712 177.584 -0.017 0.000 1.172 115 A CA 0.200 52.217 52.037 -0.034 0.000 0.786 115 A CB -0.395 18.588 19.000 -0.029 0.000 0.804 115 A HN 0.716 nan 8.150 nan 0.000 0.479 116 S N -0.063 115.635 115.700 -0.005 0.000 2.474 116 S HA 0.223 4.936 4.470 0.405 0.000 0.276 116 S C 0.928 175.557 174.600 0.048 0.000 1.227 116 S CA -0.460 57.757 58.200 0.028 0.000 1.050 116 S CB 0.457 63.712 63.200 0.092 0.000 0.939 116 S HN 0.460 nan 8.310 nan 0.000 0.490 117 K N 3.529 123.963 120.400 0.057 0.000 2.439 117 K HA 0.051 4.614 4.320 0.405 0.000 0.197 117 K C 0.814 177.465 176.600 0.084 0.000 1.041 117 K CA 0.481 56.802 56.287 0.057 0.000 0.970 117 K CB -0.000 32.529 32.500 0.049 0.000 0.773 117 K HN 0.525 nan 8.250 nan 0.000 0.479 118 N N 0.529 119.313 118.700 0.140 0.000 2.336 118 N HA -0.009 4.974 4.740 0.405 0.000 0.189 118 N C 1.500 177.126 175.510 0.193 0.000 1.113 118 N CA 0.251 53.427 53.050 0.210 0.000 0.858 118 N CB 0.549 39.254 38.487 0.364 0.000 0.970 118 N HN 0.244 nan 8.380 nan 0.000 0.471 119 G N 2.648 111.512 108.800 0.107 0.000 2.491 119 G HA2 -0.206 3.997 3.960 0.405 0.000 0.218 119 G HA3 -0.206 3.997 3.960 0.405 0.000 0.218 119 G C -0.720 174.169 174.900 -0.019 0.000 1.180 119 G CA 0.660 45.776 45.100 0.027 0.000 0.774 119 G HN 0.310 nan 8.290 nan 0.000 0.562 120 P HA -0.092 nan 4.420 nan 0.000 0.215 120 P C 1.569 178.887 177.300 0.031 0.000 1.153 120 P CA 0.637 63.731 63.100 -0.009 0.000 0.853 120 P CB -0.117 31.599 31.700 0.027 0.000 0.788 121 F N -0.108 119.814 119.950 -0.047 0.000 2.134 121 F HA -0.127 4.637 4.527 0.394 0.000 0.299 121 F C 1.922 177.687 175.800 -0.060 0.000 1.097 121 F CA 1.361 59.332 58.000 -0.048 0.000 1.264 121 F CB -0.925 38.050 39.000 -0.042 0.000 1.001 121 F HN -0.245 nan 8.300 nan 0.000 0.479 122 L N -0.399 120.758 121.223 -0.109 0.000 2.056 122 L HA -0.220 4.363 4.340 0.405 0.000 0.207 122 L C 2.422 179.160 176.870 -0.220 0.000 1.078 122 L CA 1.070 55.794 54.840 -0.193 0.000 0.749 122 L CB -0.637 41.401 42.059 -0.036 0.000 0.901 122 L HN 0.168 nan 8.230 nan 0.000 0.433 123 L N -0.665 120.439 121.223 -0.199 0.000 2.201 123 L HA -0.191 4.392 4.340 0.405 0.000 0.212 123 L C 2.512 179.287 176.870 -0.159 0.000 1.105 123 L CA 0.743 55.458 54.840 -0.208 0.000 0.775 123 L CB -0.332 41.535 42.059 -0.320 0.000 0.913 123 L HN 0.268 nan 8.230 nan 0.000 0.440 124 E N 0.358 120.442 120.200 -0.193 0.000 2.072 124 E HA -0.152 4.441 4.350 0.405 0.000 0.190 124 E C 2.318 178.777 176.600 -0.235 0.000 0.982 124 E CA 0.996 57.288 56.400 -0.180 0.000 0.803 124 E CB 0.083 29.684 29.700 -0.166 0.000 0.755 124 E HN 0.106 nan 8.360 nan 0.000 0.453 125 R N -0.305 119.965 120.500 -0.383 0.000 2.105 125 R HA -0.041 4.542 4.340 0.405 0.000 0.239 125 R C 1.943 178.130 176.300 -0.188 0.000 1.135 125 R CA 1.408 57.292 56.100 -0.359 0.000 0.967 125 R CB -0.314 29.698 30.300 -0.480 0.000 0.861 125 R HN 0.378 nan 8.270 nan 0.000 0.442 126 M N -0.185 119.327 119.600 -0.147 0.000 2.495 126 M HA 0.077 4.800 4.480 0.405 0.000 0.237 126 M C -0.417 175.874 176.300 -0.016 0.000 1.131 126 M CA 0.153 55.412 55.300 -0.068 0.000 1.032 126 M CB -0.058 32.508 32.600 -0.057 0.000 1.513 126 M HN 0.190 nan 8.290 nan 0.000 0.488 127 N N 0.579 119.261 118.700 -0.029 0.000 2.735 127 N HA -0.187 4.796 4.740 0.405 0.000 0.248 127 N C 0.132 175.702 175.510 0.100 0.000 1.083 127 N CA -0.033 53.026 53.050 0.014 0.000 0.703 127 N CB -1.303 37.200 38.487 0.027 0.000 1.005 127 N HN 0.405 nan 8.380 nan 0.000 0.550 128 L N -1.051 120.235 121.223 0.105 0.000 2.693 128 L HA 0.112 4.695 4.340 0.405 0.000 0.235 128 L C 1.853 178.878 176.870 0.259 0.000 1.127 128 L CA 0.079 55.086 54.840 0.279 0.000 0.914 128 L CB 0.205 42.416 42.059 0.254 0.000 1.193 128 L HN 0.198 nan 8.230 nan 0.000 0.502 129 T N 0.466 115.064 114.554 0.074 0.000 2.653 129 T HA -0.211 4.382 4.350 0.405 0.000 0.268 129 T C 1.937 176.670 174.700 0.055 0.000 1.035 129 T CA 1.902 64.028 62.100 0.043 0.000 1.154 129 T CB -0.396 68.461 68.868 -0.018 0.000 0.862 129 T HN 0.568 nan 8.240 nan 0.000 0.441 130 G N -0.376 108.371 108.800 -0.088 0.000 2.448 130 G HA2 -0.167 4.036 3.960 0.405 0.000 0.219 130 G HA3 -0.167 4.036 3.960 0.405 0.000 0.219 130 G C 1.072 175.819 174.900 -0.255 0.000 1.127 130 G CA 0.314 45.279 45.100 -0.225 0.000 0.766 130 G HN 0.586 nan 8.290 nan 0.000 0.552 131 Y N -1.041 119.300 120.300 0.068 0.000 2.544 131 Y HA 0.319 5.111 4.550 0.404 0.000 0.286 131 Y C 0.300 176.081 175.900 -0.198 0.000 1.141 131 Y CA -0.522 57.546 58.100 -0.054 0.000 1.299 131 Y CB 0.141 38.538 38.460 -0.104 0.000 1.030 131 Y HN -0.008 nan 8.280 nan 0.000 0.543 132 F N 0.772 120.746 119.950 0.039 0.000 2.415 132 F HA 0.188 4.960 4.527 0.408 0.000 0.348 132 F C 0.954 176.763 175.800 0.015 0.000 1.119 132 F CA -1.165 56.846 58.000 0.018 0.000 1.069 132 F CB 0.918 39.914 39.000 -0.005 0.000 1.124 132 F HN 0.001 nan 8.300 nan 0.000 0.472 133 D N 2.145 122.607 120.400 0.105 0.000 2.194 133 D HA 0.140 5.023 4.640 0.405 0.000 0.204 133 D C 0.498 176.865 176.300 0.112 0.000 0.964 133 D CA 0.875 54.924 54.000 0.082 0.000 0.846 133 D CB 0.412 41.240 40.800 0.047 0.000 0.962 133 D HN 0.448 nan 8.370 nan 0.000 0.490 134 A N -0.042 122.877 122.820 0.164 0.000 2.604 134 A HA 0.638 5.201 4.320 0.405 0.000 0.295 134 A C -1.511 176.180 177.584 0.178 0.000 1.067 134 A CA -0.598 51.525 52.037 0.142 0.000 0.683 134 A CB 1.344 20.408 19.000 0.107 0.000 1.281 134 A HN 0.010 nan 8.150 nan 0.000 0.407 135 I N 1.383 122.016 120.570 0.105 0.000 2.447 135 I HA 0.523 4.936 4.170 0.405 0.000 0.287 135 I C 0.615 176.754 176.117 0.036 0.000 1.023 135 I CA -0.664 60.673 61.300 0.061 0.000 1.083 135 I CB 1.993 39.994 38.000 0.001 0.000 1.245 135 I HN 0.826 nan 8.210 nan 0.000 0.434 136 A N 4.331 127.161 122.820 0.017 0.000 2.491 136 A HA 0.099 4.662 4.320 0.405 0.000 0.261 136 A C -0.138 177.440 177.584 -0.009 0.000 1.101 136 A CA -0.015 52.020 52.037 -0.004 0.000 0.772 136 A CB -0.050 18.919 19.000 -0.051 0.000 1.043 136 A HN 0.687 nan 8.150 nan 0.000 0.501 137 D N 4.173 124.576 120.400 0.005 0.000 2.336 137 D HA 0.219 5.102 4.640 0.405 0.000 0.249 137 D C -1.222 175.080 176.300 0.004 0.000 1.213 137 D CA -1.861 52.144 54.000 0.008 0.000 0.870 137 D CB 1.127 41.937 40.800 0.018 0.000 1.076 137 D HN 0.278 nan 8.370 nan 0.000 0.483 138 P HA -0.054 nan 4.420 nan 0.000 0.226 138 P C 0.833 178.143 177.300 0.017 0.000 1.153 138 P CA 0.379 63.481 63.100 0.003 0.000 0.777 138 P CB 0.281 31.983 31.700 0.003 0.000 0.794 139 A N 0.504 123.336 122.820 0.021 0.000 2.066 139 A HA -0.083 4.480 4.320 0.405 0.000 0.218 139 A C 1.880 179.479 177.584 0.024 0.000 1.157 139 A CA 1.118 53.171 52.037 0.026 0.000 0.670 139 A CB -0.532 18.484 19.000 0.026 0.000 0.804 139 A HN 0.045 nan 8.150 nan 0.000 0.453 140 E N -0.496 119.717 120.200 0.021 0.000 2.476 140 E HA 0.195 4.788 4.350 0.405 0.000 0.196 140 E C -0.639 175.974 176.600 0.021 0.000 1.029 140 E CA 0.105 56.518 56.400 0.022 0.000 0.896 140 E CB 0.533 30.248 29.700 0.025 0.000 1.012 140 E HN 0.242 nan 8.360 nan 0.000 0.475 141 V N 1.490 121.414 119.914 0.017 0.000 2.370 141 V HA 0.298 4.661 4.120 0.405 0.000 0.283 141 V C 0.934 177.038 176.094 0.017 0.000 1.023 141 V CA -0.034 62.275 62.300 0.014 0.000 0.857 141 V CB 1.445 33.269 31.823 0.002 0.000 0.985 141 V HN 0.132 nan 8.190 nan 0.000 0.443 142 A N 4.250 127.080 122.820 0.018 0.000 2.178 142 A HA 0.687 5.250 4.320 0.405 0.000 0.211 142 A C 0.987 178.580 177.584 0.015 0.000 1.157 142 A CA 0.869 52.916 52.037 0.016 0.000 0.780 142 A CB 0.131 19.140 19.000 0.015 0.000 0.828 142 A HN 1.101 nan 8.150 nan 0.000 0.476 143 A N -0.705 122.125 122.820 0.016 0.000 2.455 143 A HA 0.659 5.222 4.320 0.405 0.000 0.300 143 A C -0.088 177.507 177.584 0.018 0.000 1.040 143 A CA -0.332 51.715 52.037 0.016 0.000 0.697 143 A CB 0.975 19.985 19.000 0.017 0.000 1.265 143 A HN 0.115 nan 8.150 nan 0.000 0.407 144 S N 0.734 116.442 115.700 0.014 0.000 2.645 144 S HA 0.328 5.041 4.470 0.405 0.000 0.266 144 S C 0.221 174.836 174.600 0.026 0.000 1.258 144 S CA -0.537 57.671 58.200 0.013 0.000 0.990 144 S CB 0.546 63.745 63.200 -0.002 0.000 0.967 144 S HN 0.629 nan 8.310 nan 0.000 0.556 145 K N 2.617 123.041 120.400 0.040 0.000 2.436 145 K HA 0.071 4.634 4.320 0.405 0.000 0.275 145 K C -1.471 175.144 176.600 0.025 0.000 0.999 145 K CA -1.041 55.285 56.287 0.064 0.000 0.980 145 K CB 0.064 32.624 32.500 0.100 0.000 0.919 145 K HN 0.385 nan 8.250 nan 0.000 0.484 146 P HA -0.129 nan 4.420 nan 0.000 0.236 146 P C -0.250 177.073 177.300 0.038 0.000 1.172 146 P CA 0.577 63.693 63.100 0.027 0.000 0.759 146 P CB 0.116 31.819 31.700 0.005 0.000 0.843 147 A N 2.414 125.259 122.820 0.042 0.000 2.477 147 A HA 0.231 4.794 4.320 0.405 0.000 0.246 147 A C -0.810 176.824 177.584 0.083 0.000 1.078 147 A CA -1.111 50.954 52.037 0.046 0.000 0.770 147 A CB -0.220 18.801 19.000 0.035 0.000 1.011 147 A HN 0.071 nan 8.150 nan 0.000 0.494 148 P HA -0.135 nan 4.420 nan 0.000 0.226 148 P C 0.260 177.638 177.300 0.131 0.000 1.153 148 P CA 1.131 64.300 63.100 0.115 0.000 0.777 148 P CB 0.048 31.784 31.700 0.060 0.000 0.794 149 D N 0.682 121.127 120.400 0.075 0.000 2.268 149 D HA -0.237 4.646 4.640 0.405 0.000 0.189 149 D C 1.827 178.138 176.300 0.018 0.000 1.010 149 D CA 1.302 55.327 54.000 0.040 0.000 0.862 149 D CB -1.148 39.669 40.800 0.029 0.000 0.943 149 D HN 0.182 nan 8.370 nan 0.000 0.451 150 I N -0.898 119.674 120.570 0.003 0.000 2.394 150 I HA -0.174 4.239 4.170 0.405 0.000 0.251 150 I C 1.705 177.702 176.117 -0.200 0.000 1.136 150 I CA 1.132 62.364 61.300 -0.113 0.000 1.425 150 I CB -0.067 37.825 38.000 -0.180 0.000 1.079 150 I HN -0.042 nan 8.210 nan 0.000 0.425 151 F N -0.156 119.789 119.950 -0.007 0.000 2.293 151 F HA -0.033 4.737 4.527 0.404 0.000 0.297 151 F C 2.224 177.990 175.800 -0.057 0.000 1.089 151 F CA 1.077 59.069 58.000 -0.013 0.000 1.377 151 F CB -0.337 38.658 39.000 -0.009 0.000 1.051 151 F HN -0.021 nan 8.300 nan 0.000 0.511 152 I N -0.440 120.161 120.570 0.051 0.000 2.286 152 I HA -0.250 4.163 4.170 0.405 0.000 0.245 152 I C 2.613 178.564 176.117 -0.276 0.000 1.104 152 I CA 1.094 62.300 61.300 -0.158 0.000 1.397 152 I CB -0.648 37.258 38.000 -0.157 0.000 1.072 152 I HN 0.074 nan 8.210 nan 0.000 0.417 153 A N 0.778 123.529 122.820 -0.115 0.000 1.930 153 A HA -0.120 4.443 4.320 0.405 0.000 0.217 153 A C 2.529 180.113 177.584 -0.000 0.000 1.175 153 A CA 1.708 53.722 52.037 -0.040 0.000 0.627 153 A CB -0.717 18.276 19.000 -0.012 0.000 0.815 153 A HN 0.419 nan 8.150 nan 0.000 0.443 154 A N -0.175 122.633 122.820 -0.020 0.000 1.933 154 A HA 0.185 4.748 4.320 0.405 0.000 0.218 154 A C 2.466 180.094 177.584 0.074 0.000 1.175 154 A CA 1.993 54.043 52.037 0.022 0.000 0.628 154 A CB -0.873 18.117 19.000 -0.017 0.000 0.814 154 A HN 0.982 nan 8.150 nan 0.000 0.444 155 A N -1.020 121.837 122.820 0.061 0.000 1.897 155 A HA -0.122 4.441 4.320 0.405 0.000 0.215 155 A C 1.922 179.611 177.584 0.176 0.000 1.181 155 A CA 1.437 53.533 52.037 0.099 0.000 0.620 155 A CB -0.926 18.118 19.000 0.073 0.000 0.821 155 A HN 0.744 nan 8.150 nan 0.000 0.443 156 H N -0.905 118.203 119.070 0.064 0.000 2.457 156 H HA 0.048 4.847 4.556 0.406 0.000 0.294 156 H C 2.380 177.735 175.328 0.045 0.000 1.064 156 H CA 0.430 56.509 56.048 0.051 0.000 1.330 156 H CB 0.106 29.895 29.762 0.046 0.000 1.395 156 H HN 0.571 nan 8.280 nan 0.000 0.541 157 A N 0.928 123.850 122.820 0.171 0.000 2.015 157 A HA -0.097 4.466 4.320 0.405 0.000 0.219 157 A C 2.212 179.853 177.584 0.095 0.000 1.163 157 A CA 1.499 53.603 52.037 0.112 0.000 0.646 157 A CB -0.390 18.666 19.000 0.093 0.000 0.806 157 A HN 0.317 nan 8.150 nan 0.000 0.448 158 V N -4.209 115.766 119.914 0.102 0.000 3.542 158 V HA 0.549 4.912 4.120 0.405 0.000 0.296 158 V C 1.230 177.366 176.094 0.070 0.000 1.364 158 V CA 0.377 62.726 62.300 0.081 0.000 1.118 158 V CB -0.851 31.021 31.823 0.081 0.000 0.972 158 V HN 1.345 nan 8.190 nan 0.000 0.430 159 G N 0.715 109.564 108.800 0.082 0.000 2.147 159 G HA2 -0.154 4.049 3.960 0.405 0.000 0.244 159 G HA3 -0.154 4.049 3.960 0.405 0.000 0.244 159 G C 0.071 175.012 174.900 0.068 0.000 1.005 159 G CA 0.642 45.778 45.100 0.060 0.000 0.713 159 G HN 1.779 nan 8.290 nan 0.000 0.515 160 V N -3.324 116.656 119.914 0.109 0.000 3.046 160 V HA 0.998 5.361 4.120 0.405 0.000 0.316 160 V C 0.423 176.627 176.094 0.182 0.000 1.104 160 V CA -0.574 61.793 62.300 0.112 0.000 1.006 160 V CB 1.846 33.720 31.823 0.085 0.000 1.058 160 V HN 1.751 nan 8.190 nan 0.000 0.440 161 A N 2.285 125.200 122.820 0.158 0.000 2.316 161 A HA 0.768 5.331 4.320 0.405 0.000 0.284 161 A C -1.644 176.032 177.584 0.154 0.000 1.115 161 A CA -1.602 50.547 52.037 0.187 0.000 0.812 161 A CB 0.660 19.748 19.000 0.148 0.000 1.064 161 A HN 0.788 nan 8.150 nan 0.000 0.489 162 P HA -0.165 nan 4.420 nan 0.000 0.218 162 P C 1.569 178.948 177.300 0.131 0.000 1.148 162 P CA 2.032 65.192 63.100 0.100 0.000 0.822 162 P CB 0.105 31.837 31.700 0.054 0.000 0.784 163 S N -0.831 114.953 115.700 0.141 0.000 2.507 163 S HA -0.110 4.603 4.470 0.405 0.000 0.235 163 S C 1.344 176.139 174.600 0.325 0.000 0.988 163 S CA 0.900 59.205 58.200 0.176 0.000 0.944 163 S CB -0.921 62.353 63.200 0.123 0.000 0.762 163 S HN 0.296 nan 8.310 nan 0.000 0.526 164 E N 0.940 121.302 120.200 0.269 0.000 2.451 164 E HA 0.275 4.868 4.350 0.405 0.000 0.194 164 E C -0.490 176.165 176.600 0.093 0.000 1.027 164 E CA -0.244 56.311 56.400 0.259 0.000 0.914 164 E CB 0.615 30.404 29.700 0.148 0.000 1.054 164 E HN 0.395 nan 8.360 nan 0.000 0.461 165 S N 0.323 116.108 115.700 0.142 0.000 2.634 165 S HA 0.537 5.250 4.470 0.405 0.000 0.296 165 S C -0.334 174.279 174.600 0.022 0.000 1.104 165 S CA -0.677 57.542 58.200 0.031 0.000 0.920 165 S CB 1.850 65.096 63.200 0.075 0.000 1.111 165 S HN 0.052 nan 8.310 nan 0.000 0.493 166 I N 1.247 121.733 120.570 -0.139 0.000 2.441 166 I HA 0.586 4.999 4.170 0.405 0.000 0.295 166 I C 0.395 176.411 176.117 -0.168 0.000 0.994 166 I CA -0.502 60.678 61.300 -0.200 0.000 1.144 166 I CB 1.871 39.567 38.000 -0.507 0.000 1.314 166 I HN 0.752 nan 8.210 nan 0.000 0.445 167 G N 6.647 115.350 108.800 -0.161 0.000 2.461 167 G HA2 0.697 4.900 3.960 0.405 0.000 0.323 167 G HA3 0.697 4.900 3.960 0.405 0.000 0.323 167 G C -1.048 173.745 174.900 -0.178 0.000 1.229 167 G CA -0.492 44.525 45.100 -0.138 0.000 0.941 167 G HN 0.406 nan 8.290 nan 0.000 0.477 168 L N 2.078 123.217 121.223 -0.141 0.000 2.313 168 L HA 0.646 5.229 4.340 0.405 0.000 0.283 168 L C -0.323 176.609 176.870 0.103 0.000 1.013 168 L CA -0.730 54.020 54.840 -0.149 0.000 0.816 168 L CB 1.792 43.539 42.059 -0.520 0.000 1.236 168 L HN 0.352 nan 8.230 nan 0.000 0.419 169 E N 1.789 122.084 120.200 0.157 0.000 2.413 169 E HA 0.167 4.760 4.350 0.405 0.000 0.277 169 E C -0.934 175.780 176.600 0.189 0.000 0.958 169 E CA -0.288 56.227 56.400 0.192 0.000 0.779 169 E CB 2.817 32.597 29.700 0.133 0.000 1.278 169 E HN 0.705 nan 8.360 nan 0.000 0.456 170 D N -1.029 119.473 120.400 0.170 0.000 2.469 170 D HA 0.013 4.896 4.640 0.405 0.000 0.213 170 D C 0.150 176.501 176.300 0.084 0.000 1.135 170 D CA -0.014 54.065 54.000 0.132 0.000 0.834 170 D CB 0.380 41.277 40.800 0.161 0.000 1.009 170 D HN 0.175 nan 8.370 nan 0.000 0.507 171 S N -1.038 114.711 115.700 0.080 0.000 2.607 171 S HA 0.266 4.979 4.470 0.405 0.000 0.303 171 S C 0.926 175.543 174.600 0.029 0.000 1.086 171 S CA -0.692 57.536 58.200 0.048 0.000 0.995 171 S CB 2.813 66.044 63.200 0.052 0.000 1.084 171 S HN -0.017 nan 8.310 nan 0.000 0.507 172 Q N 0.853 120.657 119.800 0.008 0.000 2.079 172 Q HA -0.099 4.484 4.340 0.405 0.000 0.200 172 Q C 2.135 178.132 176.000 -0.005 0.000 0.974 172 Q CA 1.668 57.468 55.803 -0.005 0.000 0.840 172 Q CB -0.602 28.127 28.738 -0.014 0.000 0.898 172 Q HN 0.962 nan 8.270 nan 0.000 0.430 173 A N 0.198 123.020 122.820 0.002 0.000 1.930 173 A HA -0.084 4.479 4.320 0.405 0.000 0.217 173 A C 2.206 179.812 177.584 0.036 0.000 1.175 173 A CA 1.585 53.628 52.037 0.010 0.000 0.627 173 A CB -0.968 18.035 19.000 0.005 0.000 0.815 173 A HN 0.561 nan 8.150 nan 0.000 0.443 174 G N -0.240 108.598 108.800 0.063 0.000 2.403 174 G HA2 -0.083 4.120 3.960 0.405 0.000 0.216 174 G HA3 -0.083 4.120 3.960 0.405 0.000 0.216 174 G C 1.377 176.253 174.900 -0.039 0.000 1.154 174 G CA 0.952 46.123 45.100 0.119 0.000 0.784 174 G HN 0.342 nan 8.290 nan 0.000 0.538 175 I N 0.733 121.272 120.570 -0.051 0.000 2.252 175 I HA -0.129 4.284 4.170 0.405 0.000 0.245 175 I C 2.680 178.720 176.117 -0.128 0.000 1.102 175 I CA 1.212 62.447 61.300 -0.107 0.000 1.385 175 I CB -0.849 37.120 38.000 -0.051 0.000 1.064 175 I HN 0.221 nan 8.210 nan 0.000 0.414 176 Q N 1.169 120.924 119.800 -0.075 0.000 2.119 176 Q HA -0.062 4.521 4.340 0.405 0.000 0.201 176 Q C 2.227 178.183 176.000 -0.074 0.000 0.972 176 Q CA 2.002 57.768 55.803 -0.062 0.000 0.847 176 Q CB -0.266 28.454 28.738 -0.031 0.000 0.903 176 Q HN 0.451 nan 8.270 nan 0.000 0.433 177 A N -0.038 122.742 122.820 -0.067 0.000 1.933 177 A HA -0.121 4.442 4.320 0.405 0.000 0.218 177 A C 2.047 179.512 177.584 -0.199 0.000 1.175 177 A CA 1.424 53.446 52.037 -0.024 0.000 0.628 177 A CB -0.634 18.471 19.000 0.174 0.000 0.814 177 A HN 0.463 nan 8.150 nan 0.000 0.444 178 I N -0.684 119.583 120.570 -0.504 0.000 2.286 178 I HA -0.232 4.181 4.170 0.405 0.000 0.245 178 I C 2.433 178.392 176.117 -0.263 0.000 1.104 178 I CA 1.380 62.308 61.300 -0.620 0.000 1.397 178 I CB -0.320 37.255 38.000 -0.707 0.000 1.072 178 I HN 0.242 nan 8.210 nan 0.000 0.417 179 K N 0.797 121.085 120.400 -0.186 0.000 2.009 179 K HA -0.201 4.362 4.320 0.405 0.000 0.210 179 K C 1.561 178.117 176.600 -0.073 0.000 1.049 179 K CA 1.779 58.001 56.287 -0.108 0.000 0.929 179 K CB -0.235 32.214 32.500 -0.085 0.000 0.714 179 K HN 0.243 nan 8.250 nan 0.000 0.440 180 D N -0.041 120.322 120.400 -0.061 0.000 2.348 180 D HA -0.080 4.803 4.640 0.405 0.000 0.216 180 D C 1.864 178.157 176.300 -0.012 0.000 0.970 180 D CA 0.950 54.934 54.000 -0.028 0.000 0.889 180 D CB 0.029 40.821 40.800 -0.014 0.000 0.912 180 D HN 0.213 nan 8.370 nan 0.000 0.524 181 S N -1.133 114.555 115.700 -0.020 0.000 2.425 181 S HA 0.175 4.888 4.470 0.405 0.000 0.225 181 S C 1.844 176.451 174.600 0.010 0.000 1.024 181 S CA 1.028 59.234 58.200 0.011 0.000 0.951 181 S CB 0.471 63.698 63.200 0.045 0.000 0.796 181 S HN 0.275 nan 8.310 nan 0.000 0.498 182 G N 0.625 109.421 108.800 -0.006 0.000 2.255 182 G HA2 0.048 4.251 3.960 0.405 0.000 0.196 182 G HA3 0.048 4.251 3.960 0.405 0.000 0.196 182 G C 0.240 175.153 174.900 0.021 0.000 0.998 182 G CA -0.090 45.016 45.100 0.009 0.000 0.656 182 G HN 1.128 nan 8.290 nan 0.000 0.490 183 A N 0.039 122.864 122.820 0.009 0.000 2.313 183 A HA 0.750 5.313 4.320 0.405 0.000 0.261 183 A C 0.169 177.747 177.584 -0.009 0.000 1.090 183 A CA 0.028 52.084 52.037 0.032 0.000 0.807 183 A CB 0.788 19.791 19.000 0.006 0.000 1.055 183 A HN 1.334 nan 8.150 nan 0.000 0.492 184 L N 3.050 124.305 121.223 0.053 0.000 2.278 184 L HA 0.431 5.015 4.340 0.405 0.000 0.287 184 L C -2.105 174.724 176.870 -0.068 0.000 1.072 184 L CA -1.706 53.133 54.840 -0.001 0.000 0.819 184 L CB 1.023 43.129 42.059 0.080 0.000 1.176 184 L HN 0.419 nan 8.230 nan 0.000 0.435 185 P HA 0.296 nan 4.420 nan 0.000 0.285 185 P C -1.038 176.234 177.300 -0.047 0.000 1.259 185 P CA -0.110 62.925 63.100 -0.110 0.000 0.794 185 P CB 1.139 32.765 31.700 -0.124 0.000 0.940 186 I N 2.491 123.055 120.570 -0.010 0.000 2.476 186 I HA 0.370 4.783 4.170 0.405 0.000 0.281 186 I C 0.807 177.052 176.117 0.214 0.000 1.040 186 I CA -0.607 60.765 61.300 0.119 0.000 1.094 186 I CB 1.973 40.083 38.000 0.183 0.000 1.219 186 I HN 0.318 nan 8.210 nan 0.000 0.450 187 G N 4.257 113.155 108.800 0.164 0.000 2.451 187 G HA2 0.509 4.712 3.960 0.405 0.000 0.303 187 G HA3 0.509 4.712 3.960 0.405 0.000 0.303 187 G C -0.997 173.971 174.900 0.113 0.000 1.166 187 G CA -0.442 44.749 45.100 0.150 0.000 0.884 187 G HN 0.353 nan 8.290 nan 0.000 0.514 188 V N 1.607 121.571 119.914 0.083 0.000 2.376 188 V HA 0.845 5.208 4.120 0.405 0.000 0.287 188 V C 0.442 176.514 176.094 -0.036 0.000 1.015 188 V CA 1.096 63.351 62.300 -0.075 0.000 0.834 188 V CB 0.642 32.384 31.823 -0.135 0.000 1.001 188 V HN 1.796 nan 8.190 nan 0.000 0.428 189 G N 7.012 115.763 108.800 -0.082 0.000 2.470 189 G HA2 0.186 4.389 3.960 0.405 0.000 0.145 189 G HA3 0.186 4.389 3.960 0.405 0.000 0.145 189 G C -1.310 173.548 174.900 -0.070 0.000 1.223 189 G CA -0.808 44.255 45.100 -0.061 0.000 1.058 189 G HN 0.673 nan 8.290 nan 0.000 0.469 190 R N 0.648 121.120 120.500 -0.048 0.000 2.637 190 R HA 0.530 5.113 4.340 0.405 0.000 0.291 190 R C -1.974 174.306 176.300 -0.034 0.000 0.963 190 R CA -1.852 54.220 56.100 -0.047 0.000 0.901 190 R CB 1.783 32.058 30.300 -0.042 0.000 1.160 190 R HN 0.154 nan 8.270 nan 0.000 0.457 191 P HA -0.172 nan 4.420 nan 0.000 0.216 191 P C 0.911 178.198 177.300 -0.022 0.000 1.150 191 P CA 1.169 64.254 63.100 -0.025 0.000 0.837 191 P CB 0.372 32.058 31.700 -0.025 0.000 0.786 192 E N -0.664 119.522 120.200 -0.023 0.000 2.338 192 E HA -0.162 4.431 4.350 0.405 0.000 0.197 192 E C 0.760 177.348 176.600 -0.020 0.000 1.007 192 E CA 1.173 57.561 56.400 -0.021 0.000 0.849 192 E CB -0.754 28.933 29.700 -0.021 0.000 0.774 192 E HN 0.322 nan 8.360 nan 0.000 0.506 193 D N 0.307 120.695 120.400 -0.021 0.000 2.414 193 D HA 0.047 4.930 4.640 0.405 0.000 0.237 193 D C 1.927 178.217 176.300 -0.016 0.000 0.975 193 D CA 0.300 54.289 54.000 -0.019 0.000 0.917 193 D CB 0.040 40.829 40.800 -0.019 0.000 1.061 193 D HN 0.127 nan 8.370 nan 0.000 0.480 194 L N 0.007 121.221 121.223 -0.014 0.000 2.307 194 L HA 0.314 4.897 4.340 0.405 0.000 0.211 194 L C 1.119 177.980 176.870 -0.015 0.000 1.099 194 L CA 0.559 55.392 54.840 -0.011 0.000 0.816 194 L CB -0.173 41.884 42.059 -0.003 0.000 0.952 194 L HN 0.121 nan 8.230 nan 0.000 0.455 195 G N -0.515 108.275 108.800 -0.017 0.000 2.402 195 G HA2 -0.023 4.180 3.960 0.405 0.000 0.666 195 G HA3 -0.023 4.180 3.960 0.405 0.000 0.666 195 G C -0.351 174.538 174.900 -0.018 0.000 1.402 195 G CA -0.071 45.018 45.100 -0.019 0.000 0.920 195 G HN 0.100 nan 8.290 nan 0.000 0.651 196 D N -0.438 119.951 120.400 -0.018 0.000 2.349 196 D HA 0.052 4.935 4.640 0.405 0.000 0.214 196 D C 1.049 177.338 176.300 -0.018 0.000 1.063 196 D CA 1.110 55.100 54.000 -0.017 0.000 0.847 196 D CB 0.183 40.973 40.800 -0.016 0.000 0.933 196 D HN 0.473 nan 8.370 nan 0.000 0.513 197 D N 0.912 121.299 120.400 -0.021 0.000 2.349 197 D HA 0.096 4.979 4.640 0.405 0.000 0.214 197 D C 1.077 177.361 176.300 -0.028 0.000 1.063 197 D CA -0.406 53.578 54.000 -0.025 0.000 0.847 197 D CB -0.233 40.550 40.800 -0.029 0.000 0.933 197 D HN 0.497 nan 8.370 nan 0.000 0.513 198 I N -3.087 117.470 120.570 -0.021 0.000 2.846 198 I HA 0.551 4.964 4.170 0.405 0.000 0.307 198 I C -0.423 175.696 176.117 0.005 0.000 1.053 198 I CA -1.694 59.595 61.300 -0.017 0.000 1.050 198 I CB 2.247 40.235 38.000 -0.019 0.000 1.239 198 I HN -0.387 nan 8.210 nan 0.000 0.439 199 V N 4.680 124.606 119.914 0.019 0.000 2.508 199 V HA 0.324 4.687 4.120 0.405 0.000 0.281 199 V C 0.166 176.323 176.094 0.104 0.000 1.041 199 V CA 0.224 62.565 62.300 0.070 0.000 1.016 199 V CB 0.529 32.393 31.823 0.069 0.000 0.984 199 V HN 0.461 nan 8.190 nan 0.000 0.478 200 I N 5.338 125.960 120.570 0.087 0.000 2.545 200 I HA 0.553 4.966 4.170 0.405 0.000 0.292 200 I C -0.376 175.718 176.117 -0.037 0.000 1.040 200 I CA -0.904 60.416 61.300 0.034 0.000 1.068 200 I CB 2.327 40.320 38.000 -0.012 0.000 1.251 200 I HN 0.501 nan 8.210 nan 0.000 0.424 201 V N 3.666 123.491 119.914 -0.147 0.000 2.667 201 V HA 0.552 4.915 4.120 0.405 0.000 0.308 201 V C -2.100 173.757 176.094 -0.396 0.000 1.048 201 V CA -1.468 60.606 62.300 -0.377 0.000 0.928 201 V CB 1.347 32.857 31.823 -0.523 0.000 1.004 201 V HN 0.589 nan 8.190 nan 0.000 0.444 202 P HA 0.008 nan 4.420 nan 0.000 0.219 202 P C -0.092 177.033 177.300 -0.292 0.000 1.150 202 P CA 1.278 64.168 63.100 -0.351 0.000 0.814 202 P CB 0.044 31.535 31.700 -0.349 0.000 0.787 203 D N -3.684 116.515 120.400 -0.335 0.000 2.615 203 D HA 0.145 5.028 4.640 0.405 0.000 0.267 203 D C 0.778 176.939 176.300 -0.232 0.000 1.236 203 D CA -0.598 53.270 54.000 -0.220 0.000 0.839 203 D CB 0.113 40.832 40.800 -0.136 0.000 1.380 203 D HN -0.270 nan 8.370 nan 0.000 0.433 204 T N -2.267 112.180 114.554 -0.178 0.000 2.977 204 T HA -0.179 4.414 4.350 0.405 0.000 0.271 204 T C 1.752 176.470 174.700 0.030 0.000 1.105 204 T CA 1.362 63.411 62.100 -0.086 0.000 1.116 204 T CB -0.759 68.231 68.868 0.204 0.000 0.878 204 T HN 0.486 nan 8.240 nan 0.000 0.509 205 S N 1.112 116.821 115.700 0.015 0.000 2.442 205 S HA -0.161 4.552 4.470 0.405 0.000 0.236 205 S C 1.644 176.191 174.600 -0.088 0.000 1.007 205 S CA 0.905 59.095 58.200 -0.016 0.000 0.965 205 S CB -0.806 62.348 63.200 -0.077 0.000 0.773 205 S HN 0.714 nan 8.310 nan 0.000 0.504 206 H N -0.383 118.577 119.070 -0.184 0.000 2.547 206 H HA 0.242 5.040 4.556 0.404 0.000 0.272 206 H C -0.134 175.094 175.328 -0.166 0.000 0.989 206 H CA 0.422 56.299 56.048 -0.285 0.000 1.214 206 H CB -0.305 29.168 29.762 -0.482 0.000 1.389 206 H HN 0.546 nan 8.280 nan 0.000 0.577 207 Y N 2.410 122.744 120.300 0.056 0.000 2.530 207 Y HA 0.064 4.856 4.550 0.403 0.000 0.340 207 Y C 0.613 176.598 175.900 0.142 0.000 1.247 207 Y CA -0.730 57.452 58.100 0.136 0.000 1.727 207 Y CB -0.240 38.307 38.460 0.146 0.000 1.613 207 Y HN 0.116 nan 8.280 nan 0.000 0.464 208 T N -1.546 113.204 114.554 0.328 0.000 2.950 208 T HA 0.205 4.798 4.350 0.405 0.000 0.288 208 T C 0.682 175.532 174.700 0.250 0.000 1.035 208 T CA -1.022 61.217 62.100 0.232 0.000 1.028 208 T CB 1.805 70.773 68.868 0.167 0.000 1.109 208 T HN 0.421 nan 8.240 nan 0.000 0.514 209 L N 0.696 122.031 121.223 0.187 0.000 2.042 209 L HA -0.002 4.581 4.340 0.405 0.000 0.210 209 L C 2.372 179.361 176.870 0.199 0.000 1.076 209 L CA 1.853 56.805 54.840 0.187 0.000 0.749 209 L CB -0.913 41.221 42.059 0.126 0.000 0.893 209 L HN 0.718 nan 8.230 nan 0.000 0.432 210 E N -0.957 119.349 120.200 0.177 0.000 2.150 210 E HA -0.212 4.381 4.350 0.405 0.000 0.193 210 E C 2.059 178.779 176.600 0.200 0.000 0.985 210 E CA 1.116 57.615 56.400 0.165 0.000 0.814 210 E CB -0.430 29.350 29.700 0.134 0.000 0.752 210 E HN 0.570 nan 8.360 nan 0.000 0.466 211 F N 1.070 121.085 119.950 0.107 0.000 2.163 211 F HA -0.112 4.658 4.527 0.405 0.000 0.297 211 F C 1.981 177.845 175.800 0.106 0.000 1.094 211 F CA 0.698 58.763 58.000 0.108 0.000 1.290 211 F CB -0.162 38.914 39.000 0.127 0.000 1.017 211 F HN -0.077 nan 8.300 nan 0.000 0.483 212 L N 0.650 121.912 121.223 0.066 0.000 2.083 212 L HA -0.183 4.400 4.340 0.405 0.000 0.209 212 L C 2.308 179.161 176.870 -0.028 0.000 1.083 212 L CA 1.699 56.476 54.840 -0.105 0.000 0.752 212 L CB -0.880 41.120 42.059 -0.098 0.000 0.899 212 L HN 0.044 nan 8.230 nan 0.000 0.433 213 K N -0.979 119.538 120.400 0.194 0.000 2.097 213 K HA -0.187 4.376 4.320 0.405 0.000 0.205 213 K C 2.056 178.762 176.600 0.176 0.000 1.050 213 K CA 1.037 57.510 56.287 0.309 0.000 0.938 213 K CB 0.025 32.659 32.500 0.223 0.000 0.718 213 K HN 0.107 nan 8.250 nan 0.000 0.442 214 E N 0.816 121.038 120.200 0.035 0.000 2.107 214 E HA -0.100 4.493 4.350 0.405 0.000 0.191 214 E C 1.740 178.281 176.600 -0.098 0.000 0.982 214 E CA 0.839 57.224 56.400 -0.025 0.000 0.809 214 E CB -0.006 29.668 29.700 -0.044 0.000 0.756 214 E HN -0.037 nan 8.360 nan 0.000 0.459 215 V N 0.601 120.368 119.914 -0.246 0.000 2.343 215 V HA -0.201 4.162 4.120 0.405 0.000 0.247 215 V C 2.097 178.145 176.094 -0.077 0.000 1.051 215 V CA 1.833 63.980 62.300 -0.254 0.000 1.036 215 V CB -0.714 30.863 31.823 -0.410 0.000 0.654 215 V HN 0.509 nan 8.190 nan 0.000 0.451 216 W N 0.165 121.360 121.300 -0.175 0.000 2.388 216 W HA -0.094 4.809 4.660 0.405 0.000 0.294 216 W C 2.025 178.527 176.519 -0.029 0.000 1.212 216 W CA 1.262 58.555 57.345 -0.087 0.000 1.271 216 W CB -0.069 29.398 29.460 0.011 0.000 1.126 216 W HN 0.250 nan 8.180 nan 0.000 0.535 217 L N 0.263 121.561 121.223 0.124 0.000 2.217 217 L HA -0.178 4.405 4.340 0.405 0.000 0.211 217 L C 2.444 179.279 176.870 -0.058 0.000 1.107 217 L CA 1.094 55.957 54.840 0.039 0.000 0.783 217 L CB -0.641 41.467 42.059 0.082 0.000 0.919 217 L HN -0.051 nan 8.230 nan 0.000 0.442 218 Q N 0.307 120.062 119.800 -0.075 0.000 2.451 218 Q HA -0.053 4.531 4.340 0.405 0.000 0.206 218 Q C 0.643 176.565 176.000 -0.130 0.000 0.947 218 Q CA 0.140 55.890 55.803 -0.089 0.000 0.937 218 Q CB 0.262 28.955 28.738 -0.074 0.000 1.025 218 Q HN 0.496 nan 8.270 nan 0.000 0.511 219 K N 0.000 120.278 120.400 -0.204 0.000 2.780 219 K HA 0.000 4.563 4.320 0.405 0.000 0.191 219 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 219 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543