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 1k2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAAALE DATA SEQUENCE HH 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 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.207 0.000 1.302 2 I N 3.035 123.584 120.570 -0.034 0.000 2.441 2 I HA 0.611 4.774 4.170 -0.011 0.000 0.287 2 I C 0.025 176.122 176.117 -0.033 0.000 1.049 2 I CA -0.756 60.575 61.300 0.051 0.000 1.381 2 I CB 1.296 39.334 38.000 0.064 0.000 1.409 2 I HN 0.614 nan 8.210 nan 0.000 0.523 3 V N 2.074 121.989 119.914 0.002 0.000 3.158 3 V HA 0.797 4.911 4.120 -0.011 0.000 0.311 3 V C -0.539 175.588 176.094 0.055 0.000 1.181 3 V CA -0.457 61.824 62.300 -0.031 0.000 1.054 3 V CB 2.051 33.783 31.823 -0.152 0.000 1.085 3 V HN 0.723 nan 8.190 nan 0.000 0.446 4 T N 0.057 114.655 114.554 0.073 0.000 2.868 4 T HA 0.754 5.097 4.350 -0.011 0.000 0.306 4 T C -0.892 173.874 174.700 0.110 0.000 1.224 4 T CA -0.084 62.085 62.100 0.114 0.000 1.012 4 T CB 1.890 70.879 68.868 0.201 0.000 1.221 4 T HN 1.204 nan 8.240 nan 0.000 0.499 5 S N 0.397 116.159 115.700 0.105 0.000 2.595 5 S HA 0.843 5.306 4.470 -0.011 0.000 0.281 5 S C -0.445 174.232 174.600 0.128 0.000 1.117 5 S CA -0.834 57.421 58.200 0.093 0.000 0.873 5 S CB 1.954 65.139 63.200 -0.024 0.000 1.108 5 S HN 1.062 nan 8.310 nan 0.000 0.477 6 G N 0.428 109.364 108.800 0.225 0.000 2.590 6 G HA2 0.591 4.545 3.960 -0.011 0.000 0.310 6 G HA3 0.591 4.545 3.960 -0.011 0.000 0.310 6 G C -1.433 173.650 174.900 0.305 0.000 1.347 6 G CA -0.501 44.767 45.100 0.280 0.000 0.963 6 G HN 0.574 nan 8.290 nan 0.000 0.494 7 V N 3.078 123.085 119.914 0.155 0.000 2.328 7 V HA 0.436 4.549 4.120 -0.011 0.000 0.278 7 V C -0.496 175.703 176.094 0.175 0.000 1.021 7 V CA -0.702 61.705 62.300 0.178 0.000 0.838 7 V CB 1.103 32.967 31.823 0.069 0.000 0.999 7 V HN 0.619 nan 8.190 nan 0.000 0.447 8 L N 7.340 128.711 121.223 0.247 0.000 2.319 8 L HA 0.727 5.060 4.340 -0.011 0.000 0.281 8 L C -0.654 176.403 176.870 0.311 0.000 1.005 8 L CA 0.012 54.982 54.840 0.216 0.000 0.828 8 L CB 1.708 43.897 42.059 0.217 0.000 1.227 8 L HN 0.411 nan 8.230 nan 0.000 0.415 9 V N 4.847 124.925 119.914 0.273 0.000 2.487 9 V HA 0.585 4.698 4.120 -0.011 0.000 0.298 9 V C -0.513 175.720 176.094 0.232 0.000 1.028 9 V CA -0.584 61.891 62.300 0.291 0.000 0.860 9 V CB 1.746 33.683 31.823 0.190 0.000 0.991 9 V HN 0.755 nan 8.190 nan 0.000 0.427 10 E N 3.723 124.049 120.200 0.210 0.000 2.275 10 E HA 0.404 4.747 4.350 -0.011 0.000 0.270 10 E C -0.701 175.847 176.600 -0.086 0.000 0.882 10 E CA -0.815 55.582 56.400 -0.004 0.000 0.758 10 E CB 1.562 31.156 29.700 -0.176 0.000 1.195 10 E HN 0.709 nan 8.360 nan 0.000 0.419 11 N N 1.784 120.449 118.700 -0.059 0.000 2.714 11 N HA -0.235 4.498 4.740 -0.011 0.000 0.252 11 N C 0.623 176.116 175.510 -0.027 0.000 1.014 11 N CA 1.322 54.335 53.050 -0.062 0.000 0.735 11 N CB -1.200 37.212 38.487 -0.125 0.000 0.924 11 N HN 1.063 nan 8.380 nan 0.000 0.540 12 G N -1.208 107.604 108.800 0.021 0.000 2.166 12 G HA2 -0.359 3.594 3.960 -0.011 0.000 0.260 12 G HA3 -0.359 3.594 3.960 -0.011 0.000 0.260 12 G C -0.037 174.908 174.900 0.075 0.000 0.986 12 G CA 1.104 46.231 45.100 0.044 0.000 0.683 12 G HN 0.594 nan 8.290 nan 0.000 0.527 13 K N -0.735 119.734 120.400 0.116 0.000 2.375 13 K HA 0.707 5.021 4.320 -0.011 0.000 0.249 13 K C -0.843 176.000 176.600 0.405 0.000 0.942 13 K CA -0.899 55.526 56.287 0.230 0.000 0.806 13 K CB 3.263 35.911 32.500 0.246 0.000 1.227 13 K HN 0.236 nan 8.250 nan 0.000 0.430 14 V N 3.515 123.638 119.914 0.349 0.000 2.555 14 V HA 0.348 4.461 4.120 -0.011 0.000 0.302 14 V C -1.218 174.953 176.094 0.127 0.000 1.038 14 V CA -1.053 61.422 62.300 0.292 0.000 0.887 14 V CB 1.555 33.492 31.823 0.190 0.000 0.991 14 V HN 0.586 nan 8.190 nan 0.000 0.434 15 L N 7.869 129.007 121.223 -0.140 0.000 2.283 15 L HA 0.537 4.870 4.340 -0.011 0.000 0.287 15 L C -0.614 176.106 176.870 -0.251 0.000 1.073 15 L CA 0.584 55.084 54.840 -0.565 0.000 0.822 15 L CB 0.099 41.574 42.059 -0.973 0.000 1.186 15 L HN 0.612 nan 8.230 nan 0.000 0.436 16 L N 5.486 126.590 121.223 -0.198 0.000 2.323 16 L HA 0.815 5.148 4.340 -0.011 0.000 0.265 16 L C -0.504 176.344 176.870 -0.037 0.000 1.012 16 L CA -1.162 53.631 54.840 -0.078 0.000 0.820 16 L CB 2.094 44.160 42.059 0.012 0.000 1.334 16 L HN 0.428 nan 8.230 nan 0.000 0.427 17 V N -1.840 118.067 119.914 -0.012 0.000 3.001 17 V HA 0.534 4.647 4.120 -0.011 0.000 0.314 17 V C -0.583 175.492 176.094 -0.032 0.000 1.099 17 V CA -1.224 61.059 62.300 -0.028 0.000 0.989 17 V CB 1.728 33.461 31.823 -0.151 0.000 1.040 17 V HN 0.619 nan 8.190 nan 0.000 0.434 18 K N 2.013 122.336 120.400 -0.129 0.000 2.322 18 K HA 0.238 4.552 4.320 -0.011 0.000 0.283 18 K C 0.030 176.551 176.600 -0.133 0.000 1.042 18 K CA -0.387 55.738 56.287 -0.269 0.000 0.958 18 K CB 0.219 32.548 32.500 -0.286 0.000 0.984 18 K HN 0.877 nan 8.250 nan 0.000 0.473 19 H N 3.668 122.629 119.070 -0.182 0.000 3.034 19 H HA -0.043 4.506 4.556 -0.011 0.000 0.324 19 H C 0.513 175.795 175.328 -0.076 0.000 1.015 19 H CA 1.127 57.106 56.048 -0.116 0.000 1.429 19 H CB 0.698 30.420 29.762 -0.068 0.000 1.429 19 H HN 0.559 nan 8.280 nan 0.000 0.585 20 K N 3.782 124.030 120.400 -0.253 0.000 2.113 20 K HA -0.169 4.144 4.320 -0.011 0.000 0.208 20 K C 1.879 178.516 176.600 0.062 0.000 1.047 20 K CA 1.645 57.866 56.287 -0.109 0.000 0.928 20 K CB 0.295 32.684 32.500 -0.185 0.000 0.716 20 K HN 0.615 nan 8.250 nan 0.000 0.446 21 R N -0.620 120.068 120.500 0.314 0.000 2.221 21 R HA 0.179 4.513 4.340 -0.011 0.000 0.195 21 R C 1.835 178.306 176.300 0.285 0.000 0.956 21 R CA 0.188 56.465 56.100 0.295 0.000 1.064 21 R CB 0.286 30.770 30.300 0.307 0.000 1.049 21 R HN 0.048 nan 8.270 nan 0.000 0.534 22 L N -0.509 120.908 121.223 0.324 0.000 2.554 22 L HA 0.304 4.637 4.340 -0.011 0.000 0.225 22 L C 1.395 178.280 176.870 0.025 0.000 1.104 22 L CA 0.520 55.393 54.840 0.054 0.000 0.866 22 L CB 0.387 42.320 42.059 -0.209 0.000 1.047 22 L HN 0.459 nan 8.230 nan 0.000 0.468 23 G N 0.527 109.361 108.800 0.057 0.000 2.435 23 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.245 23 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.245 23 G C 0.643 175.432 174.900 -0.186 0.000 1.073 23 G CA 0.438 45.497 45.100 -0.068 0.000 0.638 23 G HN 0.280 nan 8.290 nan 0.000 0.521 24 V N -0.942 118.913 119.914 -0.098 0.000 3.061 24 V HA 0.433 4.546 4.120 -0.011 0.000 0.306 24 V C 0.799 176.816 176.094 -0.128 0.000 1.118 24 V CA -0.761 61.481 62.300 -0.097 0.000 1.231 24 V CB 0.103 31.943 31.823 0.029 0.000 0.956 24 V HN 0.406 nan 8.190 nan 0.000 0.499 25 Y N 4.059 124.374 120.300 0.026 0.000 2.425 25 Y HA 0.625 5.170 4.550 -0.009 0.000 0.331 25 Y C 0.499 176.358 175.900 -0.068 0.000 1.157 25 Y CA 0.465 58.552 58.100 -0.022 0.000 1.372 25 Y CB 0.901 39.340 38.460 -0.036 0.000 1.253 25 Y HN 0.789 nan 8.280 nan 0.000 0.536 26 I N 2.367 122.937 120.570 -0.000 0.000 3.102 26 I HA 0.332 4.495 4.170 -0.011 0.000 0.310 26 I C -1.337 174.635 176.117 -0.241 0.000 1.246 26 I CA -1.346 59.803 61.300 -0.252 0.000 0.979 26 I CB 1.700 39.545 38.000 -0.258 0.000 1.267 26 I HN 0.451 nan 8.210 nan 0.000 0.451 27 Y N 3.105 123.408 120.300 0.005 0.000 2.379 27 Y HA 0.442 4.985 4.550 -0.012 0.000 0.337 27 Y C -2.352 173.484 175.900 -0.108 0.000 1.238 27 Y CA -2.880 55.205 58.100 -0.024 0.000 1.405 27 Y CB -1.096 37.396 38.460 0.053 0.000 1.310 27 Y HN 0.263 nan 8.280 nan 0.000 0.569 28 P HA 0.370 nan 4.420 nan 0.000 0.269 28 P C 0.191 177.485 177.300 -0.011 0.000 1.209 28 P CA 0.450 63.418 63.100 -0.220 0.000 0.776 28 P CB 0.923 32.170 31.700 -0.755 0.000 0.876 29 G N -0.379 108.400 108.800 -0.034 0.000 2.317 29 G HA2 0.578 4.531 3.960 -0.011 0.000 0.293 29 G HA3 0.578 4.531 3.960 -0.011 0.000 0.293 29 G C -1.057 173.831 174.900 -0.020 0.000 1.287 29 G CA 0.052 45.170 45.100 0.030 0.000 0.850 29 G HN 0.793 nan 8.290 nan 0.000 0.515 30 G N -2.126 106.683 108.800 0.015 0.000 2.317 30 G HA2 0.520 4.473 3.960 -0.011 0.000 0.293 30 G HA3 0.520 4.473 3.960 -0.011 0.000 0.293 30 G C -1.083 173.874 174.900 0.095 0.000 1.287 30 G CA -0.680 44.425 45.100 0.007 0.000 0.850 30 G HN 0.925 nan 8.290 nan 0.000 0.515 31 H N -0.953 118.040 119.070 -0.130 0.000 2.790 31 H HA 0.335 4.886 4.556 -0.008 0.000 0.358 31 H C 0.122 175.401 175.328 -0.082 0.000 1.103 31 H CA -0.392 55.573 56.048 -0.138 0.000 1.426 31 H CB 1.508 31.177 29.762 -0.156 0.000 1.424 31 H HN 0.214 nan 8.280 nan 0.000 0.599 32 V N 3.801 123.748 119.914 0.055 0.000 2.488 32 V HA -0.014 4.100 4.120 -0.011 0.000 0.277 32 V C 0.497 176.594 176.094 0.005 0.000 1.046 32 V CA -0.172 62.151 62.300 0.037 0.000 0.986 32 V CB 0.710 32.562 31.823 0.049 0.000 0.989 32 V HN 0.778 nan 8.190 nan 0.000 0.475 33 E N 3.184 123.379 120.200 -0.008 0.000 2.409 33 E HA 0.088 4.431 4.350 -0.011 0.000 0.257 33 E C 0.803 177.399 176.600 -0.006 0.000 1.150 33 E CA -0.516 55.851 56.400 -0.055 0.000 0.942 33 E CB 0.461 30.142 29.700 -0.030 0.000 0.979 33 E HN 0.611 nan 8.360 nan 0.000 0.447 34 H N 1.038 120.118 119.070 0.016 0.000 2.289 34 H HA -0.174 4.376 4.556 -0.011 0.000 0.294 34 H C 1.243 176.576 175.328 0.009 0.000 1.095 34 H CA 1.775 57.830 56.048 0.010 0.000 1.256 34 H CB -0.026 29.741 29.762 0.008 0.000 1.359 34 H HN 0.373 nan 8.280 nan 0.000 0.487 35 N N 0.811 119.595 118.700 0.141 0.000 2.458 35 N HA 0.022 4.755 4.740 -0.011 0.000 0.274 35 N C -0.870 174.671 175.510 0.052 0.000 1.242 35 N CA -0.220 52.876 53.050 0.078 0.000 0.904 35 N CB 0.510 39.029 38.487 0.053 0.000 1.206 35 N HN 0.509 nan 8.380 nan 0.000 0.510 36 E N -1.360 118.870 120.200 0.050 0.000 2.263 36 E HA 0.405 4.748 4.350 -0.011 0.000 0.264 36 E C -0.528 176.094 176.600 0.037 0.000 0.923 36 E CA -0.934 55.486 56.400 0.033 0.000 0.802 36 E CB 0.987 30.702 29.700 0.024 0.000 1.228 36 E HN 0.152 nan 8.360 nan 0.000 0.417 37 T N -1.299 113.272 114.554 0.029 0.000 2.874 37 T HA 0.240 4.583 4.350 -0.011 0.000 0.281 37 T C -1.906 172.822 174.700 0.046 0.000 0.994 37 T CA -1.788 60.335 62.100 0.039 0.000 1.015 37 T CB 1.190 70.074 68.868 0.026 0.000 1.028 37 T HN 0.223 nan 8.240 nan 0.000 0.523 38 P HA -0.017 nan 4.420 nan 0.000 0.218 38 P C 1.594 178.920 177.300 0.044 0.000 1.149 38 P CA 0.497 63.676 63.100 0.131 0.000 0.817 38 P CB -0.045 31.806 31.700 0.251 0.000 0.785 39 I N -0.082 120.461 120.570 -0.045 0.000 2.179 39 I HA -0.197 3.966 4.170 -0.011 0.000 0.242 39 I C 2.009 178.052 176.117 -0.123 0.000 1.088 39 I CA 1.777 62.956 61.300 -0.202 0.000 1.357 39 I CB -1.445 36.460 38.000 -0.159 0.000 1.051 39 I HN 0.123 nan 8.210 nan 0.000 0.409 40 E N 0.928 121.096 120.200 -0.054 0.000 2.106 40 E HA -0.150 4.193 4.350 -0.011 0.000 0.192 40 E C 2.326 178.917 176.600 -0.015 0.000 0.984 40 E CA 1.287 57.667 56.400 -0.032 0.000 0.806 40 E CB -0.144 29.548 29.700 -0.012 0.000 0.750 40 E HN 0.481 nan 8.360 nan 0.000 0.458 41 A N 0.982 123.804 122.820 0.003 0.000 1.902 41 A HA -0.143 4.170 4.320 -0.011 0.000 0.217 41 A C 2.437 180.043 177.584 0.036 0.000 1.181 41 A CA 1.249 53.300 52.037 0.024 0.000 0.623 41 A CB -0.784 18.244 19.000 0.045 0.000 0.818 41 A HN 0.215 nan 8.150 nan 0.000 0.443 42 V N 0.042 119.975 119.914 0.031 0.000 2.427 42 V HA -0.238 3.875 4.120 -0.011 0.000 0.248 42 V C 2.340 178.478 176.094 0.073 0.000 1.051 42 V CA 2.565 64.907 62.300 0.070 0.000 1.048 42 V CB -0.554 31.303 31.823 0.057 0.000 0.666 42 V HN 0.616 nan 8.190 nan 0.000 0.456 43 K N -0.299 120.102 120.400 0.000 0.000 2.026 43 K HA -0.233 4.080 4.320 -0.011 0.000 0.208 43 K C 2.382 179.017 176.600 0.058 0.000 1.048 43 K CA 2.018 58.310 56.287 0.007 0.000 0.929 43 K CB -0.373 32.105 32.500 -0.036 0.000 0.713 43 K HN 0.415 nan 8.250 nan 0.000 0.439 44 R N 1.635 122.156 120.500 0.035 0.000 2.080 44 R HA -0.202 4.131 4.340 -0.011 0.000 0.236 44 R C 1.955 178.281 176.300 0.043 0.000 1.137 44 R CA 1.932 58.050 56.100 0.031 0.000 0.943 44 R CB -0.089 30.218 30.300 0.011 0.000 0.846 44 R HN 0.127 nan 8.270 nan 0.000 0.431 45 E N -0.434 119.794 120.200 0.047 0.000 2.085 45 E HA -0.195 4.148 4.350 -0.011 0.000 0.194 45 E C 1.628 178.251 176.600 0.039 0.000 0.994 45 E CA 1.663 58.077 56.400 0.023 0.000 0.801 45 E CB -0.208 29.504 29.700 0.020 0.000 0.743 45 E HN 0.345 nan 8.360 nan 0.000 0.453 46 F N 1.638 121.574 119.950 -0.024 0.000 2.102 46 F HA -0.188 4.333 4.527 -0.010 0.000 0.298 46 F C 2.313 178.097 175.800 -0.028 0.000 1.105 46 F CA 1.773 59.759 58.000 -0.024 0.000 1.239 46 F CB 0.040 39.031 39.000 -0.016 0.000 0.991 46 F HN 0.064 nan 8.300 nan 0.000 0.474 47 E N -0.323 120.019 120.200 0.237 0.000 2.152 47 E HA -0.203 4.140 4.350 -0.011 0.000 0.192 47 E C 1.726 178.355 176.600 0.049 0.000 0.983 47 E CA 1.447 57.933 56.400 0.143 0.000 0.818 47 E CB -0.691 29.069 29.700 0.101 0.000 0.758 47 E HN 0.550 nan 8.360 nan 0.000 0.467 48 E N 1.019 121.229 120.200 0.016 0.000 2.107 48 E HA -0.136 4.208 4.350 -0.011 0.000 0.191 48 E C 1.811 178.378 176.600 -0.055 0.000 0.982 48 E CA 1.138 57.526 56.400 -0.020 0.000 0.809 48 E CB 0.047 29.729 29.700 -0.031 0.000 0.756 48 E HN 0.428 nan 8.360 nan 0.000 0.459 49 E N -0.444 119.699 120.200 -0.095 0.000 2.385 49 E HA -0.053 4.291 4.350 -0.011 0.000 0.194 49 E C 1.623 178.121 176.600 -0.170 0.000 1.013 49 E CA 1.329 57.639 56.400 -0.150 0.000 0.866 49 E CB 0.421 29.993 29.700 -0.214 0.000 0.832 49 E HN 0.248 nan 8.360 nan 0.000 0.500 50 T N -5.292 109.172 114.554 -0.151 0.000 2.993 50 T HA 0.307 4.650 4.350 -0.011 0.000 0.260 50 T C 1.531 176.225 174.700 -0.010 0.000 0.939 50 T CA 0.382 62.406 62.100 -0.127 0.000 0.886 50 T CB 0.967 69.697 68.868 -0.230 0.000 1.209 50 T HN 0.174 nan 8.240 nan 0.000 0.518 51 G N 1.701 110.519 108.800 0.031 0.000 2.199 51 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.254 51 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.254 51 G C -0.008 174.956 174.900 0.107 0.000 0.982 51 G CA 0.173 45.309 45.100 0.059 0.000 0.632 51 G HN 0.678 nan 8.290 nan 0.000 0.529 52 I N 1.304 121.982 120.570 0.180 0.000 2.396 52 I HA 0.439 4.602 4.170 -0.011 0.000 0.292 52 I C 0.598 176.830 176.117 0.193 0.000 0.999 52 I CA -0.997 60.432 61.300 0.216 0.000 1.310 52 I CB 1.765 39.956 38.000 0.318 0.000 1.404 52 I HN -0.105 nan 8.210 nan 0.000 0.496 53 V N 7.104 127.068 119.914 0.083 0.000 2.465 53 V HA 0.406 4.519 4.120 -0.011 0.000 0.279 53 V C 0.151 176.198 176.094 -0.079 0.000 1.045 53 V CA -0.424 61.886 62.300 0.017 0.000 0.938 53 V CB 1.416 33.246 31.823 0.011 0.000 0.986 53 V HN 0.564 nan 8.190 nan 0.000 0.467 54 V N 1.986 121.801 119.914 -0.164 0.000 3.141 54 V HA 0.922 5.036 4.120 -0.011 0.000 0.312 54 V C -0.992 174.991 176.094 -0.184 0.000 1.157 54 V CA -0.931 61.212 62.300 -0.262 0.000 1.041 54 V CB 2.312 33.778 31.823 -0.595 0.000 1.071 54 V HN 0.769 nan 8.190 nan 0.000 0.441 55 E N 1.713 121.809 120.200 -0.173 0.000 2.246 55 E HA 0.680 5.024 4.350 -0.011 0.000 0.266 55 E C -3.047 173.463 176.600 -0.149 0.000 0.880 55 E CA -2.273 54.044 56.400 -0.139 0.000 0.762 55 E CB 2.470 32.111 29.700 -0.098 0.000 1.180 55 E HN 0.656 nan 8.360 nan 0.000 0.416 56 P HA 0.227 nan 4.420 nan 0.000 0.271 56 P C -0.501 176.742 177.300 -0.095 0.000 1.216 56 P CA 0.017 63.005 63.100 -0.186 0.000 0.771 56 P CB 0.386 31.805 31.700 -0.468 0.000 0.864 57 I N -0.529 120.034 120.570 -0.012 0.000 3.436 57 I HA 0.988 5.152 4.170 -0.011 0.000 0.296 57 I C 0.176 176.335 176.117 0.071 0.000 1.143 57 I CA -1.194 60.110 61.300 0.006 0.000 1.009 57 I CB 1.837 39.835 38.000 -0.002 0.000 1.301 57 I HN 0.535 nan 8.210 nan 0.000 0.503 58 G N 0.609 109.442 108.800 0.055 0.000 2.345 58 G HA2 0.199 4.152 3.960 -0.011 0.000 0.310 58 G HA3 0.199 4.152 3.960 -0.011 0.000 0.310 58 G C -1.616 173.323 174.900 0.066 0.000 1.476 58 G CA -0.942 44.216 45.100 0.098 0.000 0.978 58 G HN 0.790 nan 8.290 nan 0.000 0.656 59 F N 1.033 120.964 119.950 -0.033 0.000 2.563 59 F HA 0.603 5.123 4.527 -0.012 0.000 0.363 59 F C 0.709 176.444 175.800 -0.108 0.000 1.123 59 F CA 1.353 59.298 58.000 -0.092 0.000 1.307 59 F CB 1.375 40.292 39.000 -0.139 0.000 1.115 59 F HN 0.637 nan 8.300 nan 0.000 0.592 60 T N 4.888 118.735 114.554 -1.177 0.000 2.923 60 T HA 0.278 4.621 4.350 -0.011 0.000 0.311 60 T C 0.090 174.124 174.700 -1.110 0.000 1.183 60 T CA -0.429 61.203 62.100 -0.779 0.000 1.020 60 T CB 0.712 69.385 68.868 -0.325 0.000 1.165 60 T HN 0.539 nan 8.240 nan 0.000 0.482 61 Y N 2.122 122.191 120.300 -0.384 0.000 2.561 61 Y HA 0.263 4.806 4.550 -0.011 0.000 0.291 61 Y C 2.157 177.970 175.900 -0.146 0.000 1.141 61 Y CA 0.778 58.772 58.100 -0.176 0.000 1.303 61 Y CB 0.290 38.775 38.460 0.042 0.000 1.015 61 Y HN 1.020 nan 8.280 nan 0.000 0.547 62 G N 0.675 109.455 108.800 -0.034 0.000 2.131 62 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.223 62 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.223 62 G C 0.041 174.952 174.900 0.018 0.000 0.990 62 G CA -0.167 44.916 45.100 -0.027 0.000 0.671 62 G HN 0.264 nan 8.290 nan 0.000 0.521 63 I N 0.807 121.408 120.570 0.053 0.000 2.533 63 I HA 0.508 4.671 4.170 -0.011 0.000 0.284 63 I C 0.605 176.735 176.117 0.021 0.000 1.109 63 I CA 0.225 61.549 61.300 0.040 0.000 1.412 63 I CB 0.916 38.946 38.000 0.050 0.000 1.396 63 I HN 0.267 nan 8.210 nan 0.000 0.543 64 I N 6.915 127.493 120.570 0.012 0.000 2.715 64 I HA 0.323 4.487 4.170 -0.011 0.000 0.288 64 I C -1.883 174.237 176.117 0.004 0.000 1.371 64 I CA -0.175 61.128 61.300 0.006 0.000 1.056 64 I CB 1.572 39.572 38.000 -0.001 0.000 1.339 64 I HN 0.780 nan 8.210 nan 0.000 0.425 65 D N 3.549 123.951 120.400 0.004 0.000 2.970 65 D HA 0.219 4.852 4.640 -0.011 0.000 0.344 65 D C -0.043 176.258 176.300 0.002 0.000 1.365 65 D CA -0.390 53.611 54.000 0.002 0.000 0.910 65 D CB 0.491 41.292 40.800 0.002 0.000 1.445 65 D HN 0.399 nan 8.370 nan 0.000 0.532 66 E N -0.534 119.667 120.200 0.001 0.000 2.338 66 E HA 0.050 4.393 4.350 -0.011 0.000 0.197 66 E C 0.847 177.448 176.600 0.002 0.000 1.007 66 E CA 0.909 57.310 56.400 0.001 0.000 0.849 66 E CB -0.283 29.417 29.700 0.000 0.000 0.774 66 E HN 0.306 nan 8.360 nan 0.000 0.506 67 N N -0.196 118.505 118.700 0.003 0.000 2.368 67 N HA 0.272 5.005 4.740 -0.011 0.000 0.178 67 N C -0.169 175.345 175.510 0.007 0.000 1.076 67 N CA 0.790 53.842 53.050 0.004 0.000 0.889 67 N CB 1.027 39.516 38.487 0.003 0.000 1.040 67 N HN 0.149 nan 8.380 nan 0.000 0.463 68 A N -0.257 122.568 122.820 0.008 0.000 2.599 68 A HA 0.540 4.853 4.320 -0.011 0.000 0.294 68 A C -1.773 175.819 177.584 0.013 0.000 1.055 68 A CA -0.507 51.537 52.037 0.012 0.000 0.683 68 A CB 1.328 20.337 19.000 0.016 0.000 1.278 68 A HN -0.117 nan 8.150 nan 0.000 0.412 69 V N 1.170 121.093 119.914 0.015 0.000 2.531 69 V HA 0.577 4.690 4.120 -0.011 0.000 0.301 69 V C 0.014 176.122 176.094 0.024 0.000 1.034 69 V CA -0.384 61.924 62.300 0.014 0.000 0.865 69 V CB 1.411 33.237 31.823 0.005 0.000 0.995 69 V HN 1.064 nan 8.190 nan 0.000 0.424 70 E N 6.092 126.310 120.200 0.029 0.000 2.373 70 E HA 0.320 4.663 4.350 -0.011 0.000 0.267 70 E C -0.615 176.006 176.600 0.034 0.000 1.032 70 E CA -0.543 55.886 56.400 0.048 0.000 0.889 70 E CB 0.627 30.366 29.700 0.064 0.000 0.984 70 E HN 0.568 nan 8.360 nan 0.000 0.425 71 R N 3.752 124.286 120.500 0.056 0.000 2.732 71 R HA 0.441 4.774 4.340 -0.011 0.000 0.278 71 R C -2.239 174.109 176.300 0.081 0.000 0.976 71 R CA -2.389 53.740 56.100 0.050 0.000 0.963 71 R CB 0.677 31.014 30.300 0.061 0.000 1.150 71 R HN 0.579 nan 8.270 nan 0.000 0.478 72 P HA 0.088 nan 4.420 nan 0.000 0.269 72 P C -0.307 177.133 177.300 0.234 0.000 1.209 72 P CA -0.195 62.974 63.100 0.114 0.000 0.776 72 P CB 0.553 32.301 31.700 0.080 0.000 0.876 73 M N 3.239 122.950 119.600 0.185 0.000 2.228 73 M HA 0.230 4.704 4.480 -0.011 0.000 0.351 73 M C -1.987 174.365 176.300 0.086 0.000 1.233 73 M CA -1.959 53.431 55.300 0.150 0.000 1.129 73 M CB -0.629 32.061 32.600 0.149 0.000 1.604 73 M HN 0.194 nan 8.290 nan 0.000 0.457 74 P HA 0.040 nan 4.420 nan 0.000 0.272 74 P C 0.856 178.060 177.300 -0.160 0.000 1.230 74 P CA -0.407 62.444 63.100 -0.415 0.000 0.788 74 P CB 0.503 31.849 31.700 -0.591 0.000 0.949 75 L N 2.782 123.922 121.223 -0.139 0.000 2.046 75 L HA 0.049 4.382 4.340 -0.011 0.000 0.208 75 L C 0.512 177.327 176.870 -0.093 0.000 1.077 75 L CA 1.928 56.725 54.840 -0.071 0.000 0.747 75 L CB -0.015 42.010 42.059 -0.058 0.000 0.896 75 L HN 0.225 nan 8.230 nan 0.000 0.432 76 V N -1.031 118.795 119.914 -0.146 0.000 3.167 76 V HA 0.378 4.491 4.120 -0.011 0.000 0.293 76 V C -1.480 174.502 176.094 -0.187 0.000 1.379 76 V CA -0.843 61.379 62.300 -0.130 0.000 1.019 76 V CB 2.227 33.996 31.823 -0.088 0.000 1.115 76 V HN -0.033 nan 8.190 nan 0.000 0.442 77 I N 5.828 126.285 120.570 -0.189 0.000 2.410 77 I HA 0.498 4.661 4.170 -0.011 0.000 0.286 77 I C -0.853 175.093 176.117 -0.284 0.000 1.009 77 I CA -0.449 60.676 61.300 -0.291 0.000 1.111 77 I CB 1.616 39.411 38.000 -0.343 0.000 1.262 77 I HN 0.369 nan 8.210 nan 0.000 0.443 78 L N 6.050 127.119 121.223 -0.256 0.000 2.341 78 L HA 0.474 4.808 4.340 -0.011 0.000 0.278 78 L C -0.039 176.721 176.870 -0.183 0.000 1.005 78 L CA -0.572 54.174 54.840 -0.158 0.000 0.818 78 L CB 2.073 44.120 42.059 -0.020 0.000 1.259 78 L HN 0.578 nan 8.230 nan 0.000 0.418 79 E N 3.143 123.268 120.200 -0.124 0.000 2.035 79 E HA 0.224 4.568 4.350 -0.011 0.000 0.271 79 E C -0.905 175.730 176.600 0.057 0.000 0.953 79 E CA -0.410 55.981 56.400 -0.015 0.000 0.777 79 E CB 0.737 30.472 29.700 0.058 0.000 1.104 79 E HN 0.513 nan 8.360 nan 0.000 0.408 80 E N 2.047 122.317 120.200 0.116 0.000 2.266 80 E HA 0.310 4.653 4.350 -0.011 0.000 0.277 80 E C -0.925 175.727 176.600 0.086 0.000 1.018 80 E CA -0.765 55.710 56.400 0.126 0.000 0.840 80 E CB 2.143 32.000 29.700 0.261 0.000 1.082 80 E HN 0.186 nan 8.360 nan 0.000 0.395 81 V N 3.321 123.244 119.914 0.016 0.000 2.384 81 V HA 0.243 4.356 4.120 -0.011 0.000 0.287 81 V C -0.567 175.471 176.094 -0.093 0.000 1.020 81 V CA -0.789 61.495 62.300 -0.026 0.000 0.850 81 V CB 1.546 33.347 31.823 -0.038 0.000 0.987 81 V HN 0.411 nan 8.190 nan 0.000 0.436 82 V N 5.545 125.382 119.914 -0.129 0.000 2.326 82 V HA 0.419 4.532 4.120 -0.011 0.000 0.281 82 V C -0.001 175.858 176.094 -0.392 0.000 1.015 82 V CA -0.979 61.167 62.300 -0.257 0.000 0.823 82 V CB 1.205 32.909 31.823 -0.199 0.000 1.009 82 V HN 0.807 nan 8.190 nan 0.000 0.436 83 K N 4.695 124.847 120.400 -0.412 0.000 2.201 83 K HA 0.664 4.977 4.320 -0.011 0.000 0.278 83 K C -1.370 174.938 176.600 -0.487 0.000 1.027 83 K CA -0.378 55.706 56.287 -0.339 0.000 0.909 83 K CB 1.337 33.717 32.500 -0.200 0.000 1.062 83 K HN 0.571 nan 8.250 nan 0.000 0.465 84 Y N 1.255 121.463 120.300 -0.153 0.000 2.536 84 Y HA 0.201 4.750 4.550 -0.003 0.000 0.347 84 Y C -1.669 174.176 175.900 -0.091 0.000 1.000 84 Y CA -2.400 55.626 58.100 -0.123 0.000 1.051 84 Y CB 1.595 39.961 38.460 -0.156 0.000 1.259 84 Y HN 0.474 nan 8.280 nan 0.000 0.468 85 P HA -0.160 nan 4.420 nan 0.000 0.217 85 P C 0.587 177.911 177.300 0.040 0.000 1.148 85 P CA 1.577 64.704 63.100 0.045 0.000 0.828 85 P CB 0.418 32.140 31.700 0.037 0.000 0.783 86 E N -0.915 119.315 120.200 0.050 0.000 2.152 86 E HA -0.000 4.343 4.350 -0.011 0.000 0.192 86 E C 0.697 177.314 176.600 0.029 0.000 0.983 86 E CA 0.800 57.215 56.400 0.026 0.000 0.818 86 E CB 0.068 29.769 29.700 0.002 0.000 0.758 86 E HN 0.346 nan 8.360 nan 0.000 0.467 87 E N -1.524 118.695 120.200 0.032 0.000 2.392 87 E HA 0.196 4.539 4.350 -0.011 0.000 0.281 87 E C -1.357 175.224 176.600 -0.031 0.000 1.088 87 E CA -0.374 56.038 56.400 0.020 0.000 0.850 87 E CB 1.158 30.892 29.700 0.057 0.000 1.267 87 E HN -0.091 nan 8.360 nan 0.000 0.438 88 T N 1.672 116.221 114.554 -0.009 0.000 2.867 88 T HA 0.434 4.777 4.350 -0.011 0.000 0.282 88 T C -1.040 173.693 174.700 0.055 0.000 1.000 88 T CA -0.371 61.705 62.100 -0.041 0.000 1.042 88 T CB 0.633 69.496 68.868 -0.009 0.000 0.973 88 T HN 0.303 nan 8.240 nan 0.000 0.465 89 H N 1.437 120.540 119.070 0.055 0.000 2.495 89 H HA 0.468 5.016 4.556 -0.013 0.000 0.348 89 H C -0.524 174.775 175.328 -0.048 0.000 1.113 89 H CA -1.211 54.853 56.048 0.026 0.000 1.195 89 H CB 1.279 31.038 29.762 -0.006 0.000 1.521 89 H HN 0.239 nan 8.280 nan 0.000 0.509 90 I N 3.413 124.093 120.570 0.183 0.000 2.330 90 I HA 0.152 4.315 4.170 -0.011 0.000 0.289 90 I C -0.097 176.210 176.117 0.316 0.000 1.001 90 I CA -0.231 61.169 61.300 0.167 0.000 1.193 90 I CB 0.525 38.616 38.000 0.152 0.000 1.345 90 I HN 0.652 nan 8.210 nan 0.000 0.461 91 H N 5.873 125.035 119.070 0.153 0.000 2.539 91 H HA 0.272 4.820 4.556 -0.013 0.000 0.332 91 H C -1.043 174.388 175.328 0.171 0.000 1.031 91 H CA -0.613 55.517 56.048 0.137 0.000 1.206 91 H CB 2.103 31.952 29.762 0.144 0.000 1.446 91 H HN 0.410 nan 8.280 nan 0.000 0.496 92 F N 3.968 123.990 119.950 0.120 0.000 2.377 92 F HA 0.089 4.608 4.527 -0.013 0.000 0.360 92 F C -0.078 175.750 175.800 0.047 0.000 1.147 92 F CA -0.731 57.312 58.000 0.071 0.000 1.170 92 F CB 0.236 39.259 39.000 0.039 0.000 1.339 92 F HN 0.481 nan 8.300 nan 0.000 0.552 93 D N 6.708 127.058 120.400 -0.083 0.000 2.380 93 D HA 0.186 4.819 4.640 -0.011 0.000 0.230 93 D C -0.470 175.729 176.300 -0.168 0.000 1.154 93 D CA -0.102 53.868 54.000 -0.050 0.000 0.859 93 D CB 0.659 41.481 40.800 0.037 0.000 1.045 93 D HN 0.500 nan 8.370 nan 0.000 0.495 94 L N 5.527 126.686 121.223 -0.107 0.000 2.312 94 L HA 0.315 4.648 4.340 -0.011 0.000 0.287 94 L C 0.333 177.026 176.870 -0.295 0.000 1.091 94 L CA -0.378 54.321 54.840 -0.235 0.000 0.846 94 L CB 0.418 42.385 42.059 -0.155 0.000 1.219 94 L HN 0.264 nan 8.230 nan 0.000 0.439 95 I N 3.676 124.044 120.570 -0.336 0.000 2.297 95 I HA 0.199 4.363 4.170 -0.011 0.000 0.291 95 I C -0.418 175.505 176.117 -0.322 0.000 1.033 95 I CA -0.361 60.761 61.300 -0.297 0.000 1.253 95 I CB 0.321 38.122 38.000 -0.331 0.000 1.396 95 I HN 0.383 nan 8.210 nan 0.000 0.476 96 Y N 5.656 125.905 120.300 -0.086 0.000 2.334 96 Y HA 0.357 4.900 4.550 -0.012 0.000 0.328 96 Y C 0.119 175.987 175.900 -0.054 0.000 1.130 96 Y CA -0.801 57.268 58.100 -0.052 0.000 1.163 96 Y CB 1.352 39.795 38.460 -0.029 0.000 1.207 96 Y HN 0.402 nan 8.280 nan 0.000 0.471 97 L N 4.897 126.202 121.223 0.136 0.000 2.380 97 L HA 0.547 4.880 4.340 -0.011 0.000 0.273 97 L C -0.386 176.526 176.870 0.070 0.000 1.138 97 L CA -0.210 54.678 54.840 0.080 0.000 0.832 97 L CB 0.406 42.505 42.059 0.066 0.000 1.124 97 L HN 0.492 nan 8.230 nan 0.000 0.454 98 V N 2.115 122.036 119.914 0.012 0.000 3.102 98 V HA 0.791 4.904 4.120 -0.011 0.000 0.312 98 V C -0.963 175.082 176.094 -0.081 0.000 1.135 98 V CA -0.948 61.306 62.300 -0.078 0.000 1.022 98 V CB 1.876 33.566 31.823 -0.221 0.000 1.056 98 V HN 0.896 nan 8.190 nan 0.000 0.436 99 K N 1.314 121.650 120.400 -0.106 0.000 2.318 99 K HA 0.667 4.980 4.320 -0.011 0.000 0.249 99 K C -0.615 175.924 176.600 -0.102 0.000 0.942 99 K CA -0.922 55.325 56.287 -0.066 0.000 0.808 99 K CB 2.701 35.178 32.500 -0.039 0.000 1.189 99 K HN 0.849 nan 8.250 nan 0.000 0.428 100 R N 1.578 122.050 120.500 -0.047 0.000 2.438 100 R HA 0.133 4.466 4.340 -0.011 0.000 0.287 100 R C 0.278 176.563 176.300 -0.026 0.000 1.077 100 R CA -0.208 55.871 56.100 -0.035 0.000 1.034 100 R CB 0.793 31.129 30.300 0.061 0.000 0.993 100 R HN 0.725 nan 8.270 nan 0.000 0.459 101 V N 0.528 120.423 119.914 -0.033 0.000 3.382 101 V HA 0.555 4.669 4.120 -0.011 0.000 0.296 101 V C 0.286 176.377 176.094 -0.006 0.000 1.529 101 V CA 0.475 62.762 62.300 -0.022 0.000 1.048 101 V CB 0.263 32.064 31.823 -0.037 0.000 0.878 101 V HN 0.920 nan 8.190 nan 0.000 0.442 102 G N -1.459 107.347 108.800 0.010 0.000 2.323 102 G HA2 0.595 4.548 3.960 -0.011 0.000 0.291 102 G HA3 0.595 4.548 3.960 -0.011 0.000 0.291 102 G C 0.036 174.964 174.900 0.046 0.000 1.278 102 G CA 0.189 45.304 45.100 0.024 0.000 0.860 102 G HN 1.850 nan 8.290 nan 0.000 0.504 103 G N -0.718 108.111 108.800 0.047 0.000 2.725 103 G HA2 0.443 4.397 3.960 -0.011 0.000 0.220 103 G HA3 0.443 4.397 3.960 -0.011 0.000 0.220 103 G C -0.676 174.272 174.900 0.080 0.000 1.357 103 G CA 1.010 46.149 45.100 0.064 0.000 0.866 103 G HN 2.185 nan 8.290 nan 0.000 0.548 104 D N -2.006 118.448 120.400 0.091 0.000 2.837 104 D HA 0.485 5.118 4.640 -0.011 0.000 0.220 104 D C -0.451 175.917 176.300 0.113 0.000 1.236 104 D CA -0.717 53.343 54.000 0.101 0.000 0.838 104 D CB 1.444 42.286 40.800 0.071 0.000 1.647 104 D HN 0.889 nan 8.370 nan 0.000 0.486 105 L N 3.317 124.628 121.223 0.146 0.000 2.597 105 L HA 0.289 4.622 4.340 -0.011 0.000 0.271 105 L C 0.573 177.489 176.870 0.077 0.000 1.157 105 L CA 0.998 55.917 54.840 0.131 0.000 0.928 105 L CB 0.029 42.215 42.059 0.210 0.000 1.216 105 L HN 0.569 nan 8.230 nan 0.000 0.481 106 K N 2.881 123.306 120.400 0.042 0.000 2.399 106 K HA 0.289 4.602 4.320 -0.011 0.000 0.196 106 K C -0.181 176.420 176.600 0.002 0.000 1.103 106 K CA 0.020 56.321 56.287 0.023 0.000 0.986 106 K CB 0.497 33.007 32.500 0.016 0.000 0.952 106 K HN 0.657 nan 8.250 nan 0.000 0.541 107 N N -0.793 117.894 118.700 -0.023 0.000 2.598 107 N HA 0.452 5.186 4.740 -0.011 0.000 0.263 107 N C -1.249 174.210 175.510 -0.084 0.000 1.254 107 N CA -0.273 52.752 53.050 -0.043 0.000 0.863 107 N CB 2.511 40.963 38.487 -0.057 0.000 1.586 107 N HN 0.139 nan 8.380 nan 0.000 0.491 108 G N 0.664 109.422 108.800 -0.070 0.000 2.541 108 G HA2 -0.019 3.934 3.960 -0.011 0.000 0.686 108 G HA3 -0.019 3.934 3.960 -0.011 0.000 0.686 108 G C -1.713 173.136 174.900 -0.086 0.000 1.286 108 G CA -0.899 44.138 45.100 -0.107 0.000 0.894 108 G HN 0.552 nan 8.290 nan 0.000 0.575 109 E N -0.990 119.141 120.200 -0.115 0.000 2.275 109 E HA 0.399 4.742 4.350 -0.011 0.000 0.270 109 E C -1.188 175.327 176.600 -0.143 0.000 0.882 109 E CA -0.644 55.711 56.400 -0.075 0.000 0.758 109 E CB 1.835 31.517 29.700 -0.030 0.000 1.195 109 E HN 0.502 nan 8.360 nan 0.000 0.419 110 W N 3.995 125.293 121.300 -0.003 0.000 2.485 110 W HA 0.197 4.852 4.660 -0.009 0.000 0.315 110 W C -0.232 176.265 176.519 -0.038 0.000 1.304 110 W CA -0.437 56.909 57.345 0.001 0.000 1.345 110 W CB 0.441 29.912 29.460 0.018 0.000 1.368 110 W HN 0.242 nan 8.180 nan 0.000 0.497 111 I N 4.401 125.062 120.570 0.151 0.000 2.304 111 I HA 0.004 4.168 4.170 -0.011 0.000 0.291 111 I C 0.354 176.523 176.117 0.086 0.000 1.018 111 I CA -0.903 60.418 61.300 0.035 0.000 1.260 111 I CB 0.506 38.456 38.000 -0.083 0.000 1.390 111 I HN 0.352 nan 8.210 nan 0.000 0.475 112 D N 5.895 126.330 120.400 0.059 0.000 2.434 112 D HA -0.020 4.613 4.640 -0.011 0.000 0.252 112 D C 1.367 177.691 176.300 0.040 0.000 1.185 112 D CA -0.027 54.005 54.000 0.053 0.000 0.886 112 D CB 1.590 42.408 40.800 0.029 0.000 1.148 112 D HN 0.429 nan 8.370 nan 0.000 0.483 113 V N 3.043 122.989 119.914 0.053 0.000 2.720 113 V HA -0.154 3.959 4.120 -0.011 0.000 0.256 113 V C 1.974 178.085 176.094 0.027 0.000 1.082 113 V CA 1.150 63.477 62.300 0.046 0.000 1.101 113 V CB -0.600 31.258 31.823 0.058 0.000 0.693 113 V HN 0.446 nan 8.190 nan 0.000 0.479 114 R N 0.404 120.917 120.500 0.021 0.000 2.280 114 R HA 0.071 4.404 4.340 -0.011 0.000 0.207 114 R C 1.835 178.139 176.300 0.008 0.000 1.043 114 R CA 1.226 57.334 56.100 0.013 0.000 1.006 114 R CB -0.096 30.210 30.300 0.010 0.000 0.885 114 R HN 0.674 nan 8.270 nan 0.000 0.467 115 E N 0.075 120.278 120.200 0.005 0.000 2.489 115 E HA 0.063 4.407 4.350 -0.011 0.000 0.204 115 E C 1.395 177.990 176.600 -0.008 0.000 1.006 115 E CA -0.140 56.259 56.400 -0.003 0.000 0.936 115 E CB 0.343 30.038 29.700 -0.009 0.000 1.002 115 E HN 0.230 nan 8.360 nan 0.000 0.488 116 I N 1.615 122.184 120.570 -0.002 0.000 2.567 116 I HA -0.213 3.950 4.170 -0.011 0.000 0.257 116 I C 0.959 177.078 176.117 0.003 0.000 1.184 116 I CA 1.102 62.400 61.300 -0.004 0.000 1.451 116 I CB 0.246 38.252 38.000 0.011 0.000 1.089 116 I HN -0.000 nan 8.210 nan 0.000 0.441 117 D N 1.082 121.485 120.400 0.005 0.000 2.363 117 D HA -0.089 4.544 4.640 -0.011 0.000 0.226 117 D C 1.176 177.479 176.300 0.005 0.000 1.020 117 D CA 0.524 54.528 54.000 0.006 0.000 0.892 117 D CB 0.084 40.887 40.800 0.005 0.000 0.900 117 D HN 0.507 nan 8.370 nan 0.000 0.531 118 R N -0.213 120.289 120.500 0.004 0.000 2.629 118 R HA 0.372 4.705 4.340 -0.011 0.000 0.386 118 R C -0.044 176.263 176.300 0.012 0.000 1.071 118 R CA -0.141 55.964 56.100 0.007 0.000 1.104 118 R CB -0.473 29.829 30.300 0.005 0.000 1.370 118 R HN -0.081 nan 8.270 nan 0.000 0.574 119 I N 0.413 120.990 120.570 0.012 0.000 2.474 119 I HA 0.267 4.430 4.170 -0.011 0.000 0.294 119 I C -0.293 175.870 176.117 0.075 0.000 1.005 119 I CA -1.103 60.213 61.300 0.027 0.000 1.113 119 I CB 2.430 40.400 38.000 -0.050 0.000 1.289 119 I HN 0.226 nan 8.210 nan 0.000 0.436 120 E N 5.401 125.684 120.200 0.138 0.000 2.070 120 E HA 0.172 4.515 4.350 -0.011 0.000 0.282 120 E C -0.678 176.031 176.600 0.183 0.000 1.104 120 E CA -0.272 56.202 56.400 0.123 0.000 0.876 120 E CB 0.611 30.365 29.700 0.090 0.000 1.055 120 E HN 0.654 nan 8.360 nan 0.000 0.401 121 T N 1.377 116.001 114.554 0.117 0.000 2.952 121 T HA 0.322 4.666 4.350 -0.011 0.000 0.286 121 T C -0.006 174.753 174.700 0.099 0.000 1.024 121 T CA -0.874 61.304 62.100 0.130 0.000 1.029 121 T CB 0.838 69.752 68.868 0.077 0.000 1.094 121 T HN 0.329 nan 8.240 nan 0.000 0.515 122 F N 2.593 122.503 119.950 -0.066 0.000 2.545 122 F HA 0.369 4.889 4.527 -0.010 0.000 0.348 122 F C -2.164 173.593 175.800 -0.071 0.000 1.163 122 F CA -1.646 56.301 58.000 -0.089 0.000 1.331 122 F CB 0.042 38.986 39.000 -0.092 0.000 1.138 122 F HN 0.376 nan 8.300 nan 0.000 0.602 123 P HA -0.008 nan 4.420 nan 0.000 0.265 123 P C -0.404 176.842 177.300 -0.091 0.000 1.187 123 P CA 0.718 63.600 63.100 -0.362 0.000 0.766 123 P CB 0.314 31.695 31.700 -0.532 0.000 0.820 124 N N -0.351 118.338 118.700 -0.018 0.000 2.900 124 N HA -0.175 4.558 4.740 -0.011 0.000 0.240 124 N C 1.006 176.609 175.510 0.156 0.000 0.953 124 N CA 0.938 54.031 53.050 0.071 0.000 0.950 124 N CB -1.766 36.775 38.487 0.089 0.000 1.102 124 N HN 0.156 nan 8.380 nan 0.000 0.593 125 V N 1.262 121.260 119.914 0.140 0.000 2.332 125 V HA -0.250 3.863 4.120 -0.011 0.000 0.248 125 V C 2.459 178.646 176.094 0.155 0.000 1.055 125 V CA 2.371 64.751 62.300 0.133 0.000 1.038 125 V CB -0.321 31.454 31.823 -0.080 0.000 0.651 125 V HN 0.412 nan 8.190 nan 0.000 0.450 126 R N 0.179 120.734 120.500 0.091 0.000 2.075 126 R HA -0.120 4.213 4.340 -0.011 0.000 0.232 126 R C 2.364 178.716 176.300 0.086 0.000 1.126 126 R CA 1.278 57.425 56.100 0.079 0.000 0.963 126 R CB -0.375 29.953 30.300 0.045 0.000 0.858 126 R HN 0.522 nan 8.270 nan 0.000 0.435 127 K N 0.528 120.976 120.400 0.079 0.000 2.057 127 K HA -0.087 4.226 4.320 -0.011 0.000 0.207 127 K C 2.122 178.774 176.600 0.087 0.000 1.049 127 K CA 1.373 57.700 56.287 0.066 0.000 0.931 127 K CB -0.230 32.302 32.500 0.053 0.000 0.714 127 K HN -0.018 nan 8.250 nan 0.000 0.440 128 V N 1.340 121.336 119.914 0.135 0.000 2.343 128 V HA -0.205 3.908 4.120 -0.011 0.000 0.247 128 V C 2.298 178.475 176.094 0.139 0.000 1.051 128 V CA 1.418 63.802 62.300 0.140 0.000 1.036 128 V CB -0.272 31.685 31.823 0.224 0.000 0.654 128 V HN 0.095 nan 8.190 nan 0.000 0.451 129 V N -0.241 119.780 119.914 0.178 0.000 2.407 129 V HA -0.242 3.872 4.120 -0.011 0.000 0.248 129 V C 2.675 178.830 176.094 0.102 0.000 1.055 129 V CA 2.286 64.677 62.300 0.152 0.000 1.049 129 V CB -0.590 31.323 31.823 0.151 0.000 0.662 129 V HN 0.657 nan 8.190 nan 0.000 0.455 130 S N -0.424 115.326 115.700 0.082 0.000 2.382 130 S HA -0.135 4.329 4.470 -0.011 0.000 0.228 130 S C 1.952 176.583 174.600 0.052 0.000 1.027 130 S CA 1.476 59.710 58.200 0.057 0.000 0.991 130 S CB -0.293 62.932 63.200 0.042 0.000 0.823 130 S HN 0.531 nan 8.310 nan 0.000 0.469 131 L N 0.971 122.226 121.223 0.053 0.000 2.046 131 L HA -0.038 4.296 4.340 -0.011 0.000 0.208 131 L C 3.057 179.958 176.870 0.053 0.000 1.077 131 L CA 1.210 56.076 54.840 0.043 0.000 0.747 131 L CB -0.782 41.294 42.059 0.029 0.000 0.896 131 L HN 0.445 nan 8.230 nan 0.000 0.432 132 A N 0.196 123.055 122.820 0.064 0.000 1.902 132 A HA -0.166 4.148 4.320 -0.011 0.000 0.217 132 A C 2.250 179.885 177.584 0.085 0.000 1.181 132 A CA 1.370 53.450 52.037 0.073 0.000 0.623 132 A CB -0.671 18.382 19.000 0.089 0.000 0.818 132 A HN 0.347 nan 8.150 nan 0.000 0.443 133 L N -0.396 120.878 121.223 0.085 0.000 2.046 133 L HA -0.188 4.145 4.340 -0.011 0.000 0.208 133 L C 2.885 179.819 176.870 0.106 0.000 1.077 133 L CA 1.558 56.451 54.840 0.089 0.000 0.747 133 L CB -0.479 41.620 42.059 0.067 0.000 0.896 133 L HN 0.335 nan 8.230 nan 0.000 0.432 134 S N -0.891 114.861 115.700 0.086 0.000 2.356 134 S HA -0.175 4.288 4.470 -0.011 0.000 0.223 134 S C 2.006 176.699 174.600 0.155 0.000 1.032 134 S CA 1.844 60.109 58.200 0.109 0.000 1.005 134 S CB -0.366 62.873 63.200 0.066 0.000 0.867 134 S HN 0.442 nan 8.310 nan 0.000 0.449 135 T N 2.877 117.494 114.554 0.105 0.000 2.746 135 T HA 0.033 4.377 4.350 -0.011 0.000 0.267 135 T C 1.767 176.523 174.700 0.093 0.000 1.039 135 T CA 0.965 63.118 62.100 0.090 0.000 1.142 135 T CB -0.441 68.466 68.868 0.065 0.000 0.866 135 T HN 0.225 nan 8.240 nan 0.000 0.444 136 L N -0.218 121.066 121.223 0.102 0.000 2.083 136 L HA -0.087 4.247 4.340 -0.011 0.000 0.209 136 L C 2.371 179.301 176.870 0.101 0.000 1.083 136 L CA 1.376 56.269 54.840 0.089 0.000 0.752 136 L CB -0.558 41.558 42.059 0.094 0.000 0.899 136 L HN 0.297 nan 8.230 nan 0.000 0.433 137 Y N 1.116 121.431 120.300 0.025 0.000 2.145 137 Y HA -0.267 4.276 4.550 -0.012 0.000 0.286 137 Y C 2.664 178.576 175.900 0.020 0.000 1.145 137 Y CA 1.550 59.662 58.100 0.021 0.000 1.148 137 Y CB -0.186 38.285 38.460 0.019 0.000 0.981 137 Y HN -0.036 nan 8.280 nan 0.000 0.507 138 R N 0.023 120.493 120.500 -0.051 0.000 2.092 138 R HA -0.092 4.241 4.340 -0.011 0.000 0.231 138 R C 2.332 178.556 176.300 -0.126 0.000 1.119 138 R CA 1.600 57.608 56.100 -0.152 0.000 0.970 138 R CB -0.458 29.853 30.300 0.017 0.000 0.864 138 R HN 0.385 nan 8.270 nan 0.000 0.440 139 L N -0.383 120.808 121.223 -0.054 0.000 2.083 139 L HA -0.094 4.239 4.340 -0.011 0.000 0.209 139 L C 2.487 179.316 176.870 -0.068 0.000 1.083 139 L CA 1.360 56.178 54.840 -0.038 0.000 0.752 139 L CB -0.678 41.379 42.059 -0.004 0.000 0.899 139 L HN 0.392 nan 8.230 nan 0.000 0.433 140 G N -0.334 108.408 108.800 -0.096 0.000 2.408 140 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.217 140 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.217 140 G C 1.666 176.482 174.900 -0.141 0.000 1.150 140 G CA 0.266 45.307 45.100 -0.099 0.000 0.776 140 G HN 0.136 nan 8.290 nan 0.000 0.542 141 K N 0.466 120.718 120.400 -0.247 0.000 2.097 141 K HA 0.051 4.364 4.320 -0.011 0.000 0.206 141 K C 2.386 178.918 176.600 -0.113 0.000 1.049 141 K CA 0.615 56.771 56.287 -0.218 0.000 0.933 141 K CB -0.468 31.845 32.500 -0.312 0.000 0.717 141 K HN 0.405 nan 8.250 nan 0.000 0.442 142 I N 0.710 121.224 120.570 -0.094 0.000 2.252 142 I HA -0.237 3.926 4.170 -0.011 0.000 0.245 142 I C 2.633 178.730 176.117 -0.034 0.000 1.102 142 I CA 0.986 62.257 61.300 -0.049 0.000 1.385 142 I CB -0.281 37.699 38.000 -0.034 0.000 1.064 142 I HN 0.120 nan 8.210 nan 0.000 0.414 143 S N 0.898 116.575 115.700 -0.039 0.000 2.368 143 S HA -0.183 4.280 4.470 -0.011 0.000 0.224 143 S C 2.035 176.626 174.600 -0.015 0.000 1.029 143 S CA 1.374 59.560 58.200 -0.024 0.000 0.988 143 S CB -0.068 63.116 63.200 -0.025 0.000 0.838 143 S HN 0.315 nan 8.310 nan 0.000 0.462 144 K N 0.232 120.618 120.400 -0.024 0.000 2.148 144 K HA -0.024 4.290 4.320 -0.011 0.000 0.204 144 K C 2.019 178.624 176.600 0.008 0.000 1.050 144 K CA 1.228 57.510 56.287 -0.009 0.000 0.942 144 K CB -0.301 32.185 32.500 -0.023 0.000 0.724 144 K HN 0.319 nan 8.250 nan 0.000 0.446 145 L N 0.844 122.066 121.223 -0.002 0.000 2.109 145 L HA -0.043 4.290 4.340 -0.011 0.000 0.207 145 L C 2.121 179.009 176.870 0.031 0.000 1.086 145 L CA 1.583 56.431 54.840 0.014 0.000 0.760 145 L CB -0.592 41.467 42.059 0.000 0.000 0.910 145 L HN 0.082 nan 8.230 nan 0.000 0.437 146 A N -0.309 122.521 122.820 0.018 0.000 1.902 146 A HA -0.107 4.206 4.320 -0.011 0.000 0.217 146 A C 2.450 180.053 177.584 0.032 0.000 1.181 146 A CA 1.833 53.882 52.037 0.019 0.000 0.623 146 A CB -1.169 17.832 19.000 0.002 0.000 0.818 146 A HN 0.563 nan 8.150 nan 0.000 0.443 147 A N -0.276 122.565 122.820 0.036 0.000 1.930 147 A HA 0.206 4.519 4.320 -0.011 0.000 0.217 147 A C 2.464 180.139 177.584 0.153 0.000 1.175 147 A CA 1.918 53.986 52.037 0.053 0.000 0.627 147 A CB -0.912 18.121 19.000 0.055 0.000 0.815 147 A HN 1.052 nan 8.150 nan 0.000 0.443 148 A N -0.620 122.296 122.820 0.160 0.000 1.969 148 A HA 0.039 4.352 4.320 -0.011 0.000 0.218 148 A C 2.094 179.830 177.584 0.253 0.000 1.169 148 A CA 1.275 53.443 52.037 0.219 0.000 0.635 148 A CB -0.444 18.613 19.000 0.094 0.000 0.810 148 A HN 0.464 nan 8.150 nan 0.000 0.445 149 L N -0.948 120.382 121.223 0.177 0.000 2.313 149 L HA -0.071 4.262 4.340 -0.011 0.000 0.214 149 L C 2.328 179.285 176.870 0.145 0.000 1.119 149 L CA 1.023 55.985 54.840 0.202 0.000 0.809 149 L CB -0.182 41.946 42.059 0.116 0.000 0.933 149 L HN 0.340 nan 8.230 nan 0.000 0.449 150 E N -0.407 119.817 120.200 0.040 0.000 2.409 150 E HA -0.182 4.161 4.350 -0.011 0.000 0.198 150 E C 1.529 178.006 176.600 -0.205 0.000 1.024 150 E CA 0.860 57.209 56.400 -0.086 0.000 0.861 150 E CB -0.104 29.504 29.700 -0.152 0.000 0.788 150 E HN 0.439 nan 8.360 nan 0.000 0.521 151 H N -0.406 118.597 119.070 -0.112 0.000 2.566 151 H HA 0.076 4.625 4.556 -0.011 0.000 0.280 151 H C 0.051 175.081 175.328 -0.496 0.000 1.042 151 H CA 0.438 56.323 56.048 -0.271 0.000 1.168 151 H CB 0.087 29.657 29.762 -0.320 0.000 1.340 151 H HN 0.159 nan 8.280 nan 0.000 0.597 152 H N 0.000 119.102 119.070 0.054 0.000 2.539 152 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 152 H CA 0.000 56.069 56.048 0.035 0.000 1.023 152 H CB 0.000 29.785 29.762 0.038 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496