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 1u0r_1_C DATA FIRST_RESID 3 DATA SEQUENCE AHRSVLLVVH TXRDEATETA RRVEKVLGDN KIALRVLSAE AVDRXXXXXX DATA SEQUENCE XXXXXXXXXX XEVVDADQHA ADGCELVLVL GGDGTFLRAA ELARNASIPV DATA SEQUENCE LGVNLGRIGF LAEAEAEAID AVLEHVVAQD YRVEDRLTLD VVVRQGGRIV DATA SEQUENCE NRGWALNEVS LEKGPRLGVL GVVVEIDGRP VSAFGCDGVL VSTPTGSTAY DATA SEQUENCE AFSAGGPVLW PDLEAILVVP NNAHALFGRP MVTSPEATIA IEIEADGHDA DATA SEQUENCE LVFCDGRREM LIPAGSRLEV TRCVTSVKWA RLDSAPFTDR LVRKFRLPVT DATA SEQUENCE GWR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.711 177.584 0.211 0.000 1.274 3 A CA 0.000 52.130 52.037 0.155 0.000 0.836 3 A CB 0.000 19.031 19.000 0.052 0.000 0.831 4 H N 0.252 119.324 119.070 0.004 0.000 3.016 4 H HA 0.622 5.178 4.556 -0.000 0.000 0.362 4 H C -0.956 174.376 175.328 0.007 0.000 1.233 4 H CA -0.941 55.111 56.048 0.005 0.000 1.124 4 H CB 0.702 30.466 29.762 0.005 0.000 1.850 4 H HN 0.765 nan 8.280 nan 0.000 0.549 5 R N 0.964 121.475 120.500 0.019 0.000 2.594 5 R HA 0.498 4.838 4.340 0.000 0.000 0.272 5 R C -0.525 175.768 176.300 -0.012 0.000 1.074 5 R CA -0.270 55.817 56.100 -0.021 0.000 1.105 5 R CB 0.834 31.151 30.300 0.028 0.000 1.008 5 R HN 0.672 nan 8.270 nan 0.000 0.472 6 S N 0.582 116.259 115.700 -0.039 0.000 2.541 6 S HA 0.451 4.922 4.470 0.000 0.000 0.271 6 S C -0.912 173.686 174.600 -0.003 0.000 1.133 6 S CA -0.835 57.360 58.200 -0.008 0.000 0.876 6 S CB 2.417 65.587 63.200 -0.050 0.000 1.105 6 S HN 0.262 nan 8.310 nan 0.000 0.470 7 V N 2.387 122.305 119.914 0.007 0.000 2.769 7 V HA 0.587 4.707 4.120 0.000 0.000 0.312 7 V C -0.844 175.241 176.094 -0.014 0.000 1.061 7 V CA -0.793 61.505 62.300 -0.004 0.000 0.931 7 V CB 1.863 33.687 31.823 0.002 0.000 1.010 7 V HN 0.770 nan 8.190 nan 0.000 0.433 8 L N 4.523 125.728 121.223 -0.030 0.000 2.309 8 L HA 0.734 5.074 4.340 0.000 0.000 0.282 8 L C -0.883 175.958 176.870 -0.048 0.000 1.036 8 L CA -0.105 54.713 54.840 -0.036 0.000 0.806 8 L CB 1.427 43.459 42.059 -0.045 0.000 1.220 8 L HN 0.638 nan 8.230 nan 0.000 0.429 9 L N 5.631 126.830 121.223 -0.041 0.000 2.362 9 L HA 0.756 5.097 4.340 0.000 0.000 0.275 9 L C -1.358 175.485 176.870 -0.045 0.000 0.998 9 L CA -0.291 54.523 54.840 -0.043 0.000 0.820 9 L CB 2.006 44.048 42.059 -0.028 0.000 1.270 9 L HN 0.413 nan 8.230 nan 0.000 0.415 10 V N 5.521 125.404 119.914 -0.052 0.000 2.531 10 V HA 0.711 4.831 4.120 0.000 0.000 0.301 10 V C -0.706 175.373 176.094 -0.025 0.000 1.034 10 V CA -0.586 61.687 62.300 -0.045 0.000 0.865 10 V CB 1.916 33.700 31.823 -0.065 0.000 0.995 10 V HN 0.567 nan 8.190 nan 0.000 0.424 11 V N 2.602 122.513 119.914 -0.006 0.000 2.876 11 V HA 0.377 4.497 4.120 0.000 0.000 0.312 11 V C 0.748 176.872 176.094 0.051 0.000 1.085 11 V CA -0.593 61.719 62.300 0.021 0.000 0.945 11 V CB 1.779 33.606 31.823 0.007 0.000 1.017 11 V HN 0.922 nan 8.190 nan 0.000 0.428 12 H N 2.159 121.215 119.070 -0.023 0.000 2.321 12 H HA 0.031 4.587 4.556 0.001 0.000 0.300 12 H C 0.959 176.275 175.328 -0.019 0.000 1.087 12 H CA 2.001 58.038 56.048 -0.019 0.000 1.319 12 H CB 0.147 29.900 29.762 -0.016 0.000 1.379 12 H HN 0.962 nan 8.280 nan 0.000 0.501 16 D N 0.200 120.607 120.400 0.012 0.000 3.522 16 D HA -0.042 4.598 4.640 0.000 0.000 0.363 16 D C -0.555 175.748 176.300 0.006 0.000 1.509 16 D CA -0.244 53.764 54.000 0.013 0.000 0.907 16 D CB 0.592 41.407 40.800 0.025 0.000 1.485 16 D HN 0.548 nan 8.370 nan 0.000 0.560 17 E N 0.423 120.625 120.200 0.004 0.000 2.382 17 E HA 0.290 4.640 4.350 0.000 0.000 0.190 17 E C 0.998 177.600 176.600 0.003 0.000 1.125 17 E CA 0.437 56.837 56.400 0.001 0.000 0.929 17 E CB -0.352 29.347 29.700 -0.002 0.000 1.053 17 E HN 0.390 nan 8.360 nan 0.000 0.475 18 A N 0.422 123.247 122.820 0.009 0.000 2.067 18 A HA -0.117 4.203 4.320 0.000 0.000 0.219 18 A C 2.006 179.593 177.584 0.006 0.000 1.158 18 A CA 1.580 53.624 52.037 0.012 0.000 0.661 18 A CB -0.587 18.428 19.000 0.026 0.000 0.801 18 A HN 0.339 nan 8.150 nan 0.000 0.452 19 T N -0.931 113.624 114.554 0.002 0.000 2.976 19 T HA -0.005 4.345 4.350 0.000 0.000 0.257 19 T C 1.725 176.425 174.700 -0.001 0.000 1.051 19 T CA 1.151 63.251 62.100 -0.001 0.000 1.141 19 T CB -0.097 68.770 68.868 -0.003 0.000 0.881 19 T HN 0.547 nan 8.240 nan 0.000 0.461 20 E N 1.205 121.404 120.200 -0.001 0.000 2.070 20 E HA -0.136 4.214 4.350 0.000 0.000 0.197 20 E C 2.345 178.944 176.600 -0.000 0.000 1.004 20 E CA 1.830 58.229 56.400 -0.001 0.000 0.805 20 E CB -0.247 29.453 29.700 -0.001 0.000 0.744 20 E HN 0.473 nan 8.360 nan 0.000 0.451 21 T N 0.121 114.675 114.554 -0.000 0.000 2.777 21 T HA -0.103 4.247 4.350 0.000 0.000 0.266 21 T C 1.963 176.662 174.700 -0.001 0.000 1.040 21 T CA 1.078 63.178 62.100 -0.000 0.000 1.141 21 T CB -0.353 68.515 68.868 -0.000 0.000 0.868 21 T HN 0.257 nan 8.240 nan 0.000 0.444 22 A N 2.107 124.927 122.820 -0.001 0.000 1.877 22 A HA -0.111 4.210 4.320 0.000 0.000 0.216 22 A C 2.381 179.964 177.584 -0.002 0.000 1.186 22 A CA 1.468 53.503 52.037 -0.003 0.000 0.620 22 A CB -0.630 18.368 19.000 -0.004 0.000 0.822 22 A HN 0.308 nan 8.150 nan 0.000 0.443 23 R N -0.467 120.032 120.500 -0.002 0.000 2.105 23 R HA -0.165 4.175 4.340 0.000 0.000 0.239 23 R C 2.313 178.613 176.300 0.000 0.000 1.135 23 R CA 1.860 57.959 56.100 -0.001 0.000 0.967 23 R CB -0.306 29.993 30.300 -0.002 0.000 0.861 23 R HN 0.441 nan 8.270 nan 0.000 0.442 24 R N -0.013 120.488 120.500 0.001 0.000 2.120 24 R HA -0.059 4.282 4.340 0.000 0.000 0.234 24 R C 2.149 178.451 176.300 0.003 0.000 1.123 24 R CA 1.185 57.286 56.100 0.002 0.000 0.975 24 R CB -0.393 29.909 30.300 0.002 0.000 0.866 24 R HN 0.081 nan 8.270 nan 0.000 0.446 25 V N 0.292 120.207 119.914 0.002 0.000 2.379 25 V HA -0.171 3.950 4.120 0.000 0.000 0.245 25 V C 1.897 177.994 176.094 0.004 0.000 1.044 25 V CA 2.016 64.318 62.300 0.003 0.000 1.036 25 V CB -0.300 31.522 31.823 -0.002 0.000 0.664 25 V HN 0.399 nan 8.190 nan 0.000 0.453 26 E N -0.405 119.797 120.200 0.002 0.000 2.077 26 E HA -0.226 4.125 4.350 0.000 0.000 0.193 26 E C 2.330 178.933 176.600 0.005 0.000 0.989 26 E CA 1.220 57.623 56.400 0.003 0.000 0.800 26 E CB -0.092 29.609 29.700 0.001 0.000 0.746 26 E HN 0.405 nan 8.360 nan 0.000 0.452 27 K N 0.421 120.823 120.400 0.004 0.000 1.973 27 K HA -0.149 4.172 4.320 0.000 0.000 0.212 27 K C 2.140 178.744 176.600 0.006 0.000 1.047 27 K CA 1.381 57.670 56.287 0.004 0.000 0.937 27 K CB -0.287 32.214 32.500 0.002 0.000 0.721 27 K HN 0.007 nan 8.250 nan 0.000 0.440 28 V N 2.029 121.948 119.914 0.007 0.000 2.282 28 V HA -0.277 3.843 4.120 0.000 0.000 0.249 28 V C 2.350 178.451 176.094 0.013 0.000 1.057 28 V CA 1.742 64.048 62.300 0.009 0.000 1.032 28 V CB -0.376 31.453 31.823 0.010 0.000 0.645 28 V HN 0.312 nan 8.190 nan 0.000 0.447 29 L N -0.045 121.188 121.223 0.016 0.000 2.156 29 L HA 0.014 4.354 4.340 0.000 0.000 0.208 29 L C 2.630 179.513 176.870 0.021 0.000 1.095 29 L CA 1.356 56.210 54.840 0.022 0.000 0.770 29 L CB -1.186 40.888 42.059 0.025 0.000 0.914 29 L HN 0.441 nan 8.230 nan 0.000 0.439 30 G N 0.301 109.110 108.800 0.015 0.000 2.545 30 G HA2 -0.296 3.665 3.960 0.000 0.000 0.217 30 G HA3 -0.296 3.665 3.960 0.000 0.000 0.217 30 G C 1.091 175.997 174.900 0.009 0.000 1.218 30 G CA 1.070 46.176 45.100 0.010 0.000 0.787 30 G HN 0.299 nan 8.290 nan 0.000 0.571 31 D N 0.687 121.092 120.400 0.008 0.000 2.280 31 D HA -0.081 4.559 4.640 0.000 0.000 0.206 31 D C 1.696 178.001 176.300 0.009 0.000 0.988 31 D CA 0.805 54.809 54.000 0.006 0.000 0.886 31 D CB -0.149 40.654 40.800 0.005 0.000 0.914 31 D HN 0.397 nan 8.370 nan 0.000 0.473 32 N N -0.195 118.514 118.700 0.014 0.000 2.187 32 N HA 0.045 4.785 4.740 0.000 0.000 0.212 32 N C -0.063 175.461 175.510 0.024 0.000 1.152 32 N CA -0.050 53.011 53.050 0.018 0.000 0.872 32 N CB 1.066 39.566 38.487 0.021 0.000 1.025 32 N HN -0.097 nan 8.380 nan 0.000 0.514 33 K N 0.223 120.637 120.400 0.023 0.000 3.391 33 K HA -0.109 4.211 4.320 0.000 0.000 0.307 33 K C -0.785 175.847 176.600 0.054 0.000 1.304 33 K CA 0.460 56.764 56.287 0.029 0.000 0.904 33 K CB -1.699 30.816 32.500 0.026 0.000 1.293 33 K HN 0.243 nan 8.250 nan 0.000 0.470 34 I N 0.922 121.524 120.570 0.053 0.000 2.331 34 I HA 0.355 4.525 4.170 0.000 0.000 0.292 34 I C 0.594 176.755 176.117 0.073 0.000 0.998 34 I CA -0.465 60.877 61.300 0.069 0.000 1.267 34 I CB 1.565 39.596 38.000 0.052 0.000 1.386 34 I HN 0.185 nan 8.210 nan 0.000 0.476 35 A N 7.443 130.333 122.820 0.117 0.000 2.320 35 A HA 0.463 4.783 4.320 0.000 0.000 0.287 35 A C -0.151 177.475 177.584 0.070 0.000 1.181 35 A CA -0.439 51.664 52.037 0.109 0.000 0.831 35 A CB 0.372 19.499 19.000 0.212 0.000 1.102 35 A HN 0.726 nan 8.150 nan 0.000 0.513 36 L N 2.173 123.421 121.223 0.042 0.000 2.464 36 L HA 0.412 4.752 4.340 0.000 0.000 0.264 36 L C 0.624 177.509 176.870 0.025 0.000 1.199 36 L CA 0.039 54.894 54.840 0.024 0.000 0.818 36 L CB 0.725 42.791 42.059 0.013 0.000 1.102 36 L HN 0.889 nan 8.230 nan 0.000 0.473 37 R N 1.909 122.415 120.500 0.010 0.000 2.548 37 R HA 0.610 4.950 4.340 0.000 0.000 0.280 37 R C -1.641 174.653 176.300 -0.009 0.000 1.061 37 R CA -0.518 55.586 56.100 0.006 0.000 0.915 37 R CB 1.998 32.302 30.300 0.006 0.000 1.210 37 R HN 0.450 nan 8.270 nan 0.000 0.442 38 V N 0.697 120.603 119.914 -0.013 0.000 3.160 38 V HA 0.628 4.749 4.120 0.000 0.000 0.310 38 V C -1.297 174.778 176.094 -0.031 0.000 1.181 38 V CA -1.280 61.007 62.300 -0.022 0.000 1.047 38 V CB 1.986 33.798 31.823 -0.019 0.000 1.068 38 V HN 0.465 nan 8.190 nan 0.000 0.441 39 L N 2.502 123.701 121.223 -0.039 0.000 2.292 39 L HA 0.481 4.821 4.340 0.000 0.000 0.284 39 L C 1.785 178.626 176.870 -0.048 0.000 1.065 39 L CA 0.925 55.734 54.840 -0.053 0.000 0.806 39 L CB 1.223 43.248 42.059 -0.056 0.000 1.175 39 L HN 1.130 nan 8.230 nan 0.000 0.431 40 S N 2.908 118.576 115.700 -0.054 0.000 2.365 40 S HA -0.227 4.243 4.470 0.000 0.000 0.225 40 S C 1.863 176.440 174.600 -0.039 0.000 1.039 40 S CA 1.073 59.247 58.200 -0.042 0.000 1.033 40 S CB -0.380 62.794 63.200 -0.043 0.000 0.887 40 S HN 0.689 nan 8.310 nan 0.000 0.447 41 A N 2.143 124.936 122.820 -0.045 0.000 1.865 41 A HA -0.142 4.178 4.320 0.000 0.000 0.217 41 A C 2.173 179.732 177.584 -0.042 0.000 1.191 41 A CA 1.696 53.708 52.037 -0.042 0.000 0.623 41 A CB -0.969 18.004 19.000 -0.045 0.000 0.826 41 A HN 0.678 nan 8.150 nan 0.000 0.444 42 E N -0.339 119.834 120.200 -0.044 0.000 2.130 42 E HA -0.151 4.200 4.350 0.000 0.000 0.196 42 E C 1.923 178.503 176.600 -0.034 0.000 0.998 42 E CA 1.140 57.515 56.400 -0.042 0.000 0.806 42 E CB -0.279 29.397 29.700 -0.040 0.000 0.738 42 E HN 0.617 nan 8.360 nan 0.000 0.459 43 A N 0.464 123.266 122.820 -0.030 0.000 2.238 43 A HA 0.074 4.394 4.320 0.000 0.000 0.208 43 A C 1.828 179.399 177.584 -0.022 0.000 1.177 43 A CA 0.249 52.272 52.037 -0.023 0.000 0.804 43 A CB 0.379 19.367 19.000 -0.020 0.000 0.823 43 A HN 0.094 nan 8.150 nan 0.000 0.482 44 V N 0.537 120.436 119.914 -0.025 0.000 3.578 44 V HA 0.020 4.140 4.120 0.000 0.000 0.290 44 V C 0.007 176.088 176.094 -0.022 0.000 1.376 44 V CA 0.707 62.994 62.300 -0.022 0.000 1.083 44 V CB 0.014 31.824 31.823 -0.022 0.000 0.911 44 V HN 0.616 nan 8.190 nan 0.000 0.433 45 D N 1.428 121.812 120.400 -0.026 0.000 3.058 45 D HA 0.292 4.932 4.640 0.000 0.000 0.272 45 D C 0.610 176.897 176.300 -0.021 0.000 1.350 45 D CA -0.424 53.561 54.000 -0.025 0.000 0.863 45 D CB 0.349 41.131 40.800 -0.031 0.000 1.064 45 D HN 0.295 nan 8.370 nan 0.000 0.488 65 V N 1.042 120.964 119.914 0.014 0.000 3.519 65 V HA -0.151 3.969 4.120 0.000 0.000 0.431 65 V C -0.145 175.958 176.094 0.014 0.000 0.674 65 V CA 0.266 62.574 62.300 0.012 0.000 1.895 65 V CB -1.708 30.117 31.823 0.004 0.000 2.350 65 V HN 0.140 nan 8.190 nan 0.000 0.488 66 V N 1.485 121.414 119.914 0.025 0.000 3.262 66 V HA 0.812 4.933 4.120 0.000 0.000 0.313 66 V C 0.183 176.285 176.094 0.013 0.000 1.070 66 V CA -0.158 62.157 62.300 0.026 0.000 1.049 66 V CB 2.119 33.970 31.823 0.047 0.000 1.157 66 V HN 0.903 nan 8.190 nan 0.000 0.454 67 D N 0.075 120.481 120.400 0.010 0.000 2.602 67 D HA 0.623 5.263 4.640 0.000 0.000 0.245 67 D C -0.636 175.662 176.300 -0.003 0.000 1.325 67 D CA -0.023 53.977 54.000 -0.002 0.000 0.952 67 D CB 1.407 42.205 40.800 -0.004 0.000 1.317 67 D HN 1.002 nan 8.370 nan 0.000 0.577 68 A N 3.267 126.076 122.820 -0.018 0.000 2.325 68 A HA 0.579 4.899 4.320 0.000 0.000 0.333 68 A C -0.233 177.296 177.584 -0.090 0.000 1.155 68 A CA -0.737 51.283 52.037 -0.029 0.000 0.814 68 A CB 1.009 19.995 19.000 -0.022 0.000 1.206 68 A HN 0.577 nan 8.150 nan 0.000 0.482 69 D N 0.778 121.089 120.400 -0.149 0.000 2.358 69 D HA 0.229 4.869 4.640 0.000 0.000 0.244 69 D C -0.016 175.957 176.300 -0.545 0.000 1.163 69 D CA 0.281 54.099 54.000 -0.303 0.000 0.945 69 D CB 0.698 41.316 40.800 -0.304 0.000 1.152 69 D HN 0.539 nan 8.370 nan 0.000 0.451 70 Q N 2.003 121.524 119.800 -0.466 0.000 2.503 70 Q HA 0.207 4.547 4.340 0.000 0.000 0.227 70 Q C 0.020 175.831 176.000 -0.316 0.000 1.109 70 Q CA -0.193 55.418 55.803 -0.320 0.000 0.922 70 Q CB 0.644 29.296 28.738 -0.144 0.000 1.249 70 Q HN 0.674 nan 8.270 nan 0.000 0.530 71 H N 0.676 119.750 119.070 0.007 0.000 4.156 71 H HA 0.426 4.982 4.556 0.000 0.000 0.114 71 H C -0.516 174.817 175.328 0.009 0.000 1.220 71 H CA -0.102 55.953 56.048 0.012 0.000 0.976 71 H CB 0.536 30.305 29.762 0.010 0.000 1.136 71 H HN 0.440 nan 8.280 nan 0.000 0.197 72 A N 1.629 124.673 122.820 0.373 0.000 2.644 72 A HA 0.663 4.983 4.320 0.000 0.000 0.343 72 A C -0.298 177.385 177.584 0.165 0.000 1.324 72 A CA -0.097 52.041 52.037 0.169 0.000 0.846 72 A CB -0.015 19.026 19.000 0.068 0.000 1.128 72 A HN 0.622 nan 8.150 nan 0.000 0.484 73 A N 3.405 126.277 122.820 0.087 0.000 2.666 73 A HA 0.581 4.902 4.320 0.000 0.000 0.312 73 A C -0.277 177.311 177.584 0.006 0.000 1.471 73 A CA -0.247 51.812 52.037 0.036 0.000 1.134 73 A CB -0.399 18.601 19.000 0.000 0.000 1.129 73 A HN 0.789 nan 8.150 nan 0.000 0.539 74 D N -0.304 120.099 120.400 0.006 0.000 2.744 74 D HA 0.662 5.302 4.640 0.000 0.000 0.304 74 D C 0.681 176.970 176.300 -0.019 0.000 1.179 74 D CA -0.023 53.969 54.000 -0.013 0.000 1.024 74 D CB 0.395 41.188 40.800 -0.013 0.000 1.453 74 D HN 1.011 nan 8.370 nan 0.000 0.529 75 G N -1.738 107.042 108.800 -0.033 0.000 2.194 75 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 75 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 75 G C 0.240 175.099 174.900 -0.068 0.000 0.987 75 G CA 0.228 45.296 45.100 -0.054 0.000 0.635 75 G HN 0.738 nan 8.290 nan 0.000 0.520 76 C N 0.835 120.107 119.300 -0.047 0.000 2.362 76 C HA 0.616 5.076 4.460 0.000 0.000 0.363 76 C C 1.880 176.855 174.990 -0.026 0.000 1.220 76 C CA 0.309 59.302 59.018 -0.041 0.000 2.379 76 C CB 1.471 29.192 27.740 -0.032 0.000 2.351 76 C HN 0.695 nan 8.230 nan 0.000 0.582 77 E N 0.211 120.406 120.200 -0.009 0.000 2.201 77 E HA 0.197 4.547 4.350 0.000 0.000 0.193 77 E C -0.053 176.571 176.600 0.040 0.000 0.957 77 E CA 0.316 56.727 56.400 0.018 0.000 0.858 77 E CB 0.263 29.984 29.700 0.035 0.000 0.816 77 E HN 0.478 nan 8.360 nan 0.000 0.475 78 L N 1.084 122.322 121.223 0.024 0.000 2.434 78 L HA 0.405 4.745 4.340 0.000 0.000 0.260 78 L C -1.558 175.282 176.870 -0.050 0.000 0.983 78 L CA -1.036 53.806 54.840 0.004 0.000 0.820 78 L CB 2.601 44.678 42.059 0.029 0.000 1.361 78 L HN -0.105 nan 8.230 nan 0.000 0.410 79 V N 4.946 124.800 119.914 -0.099 0.000 2.364 79 V HA 0.384 4.504 4.120 0.000 0.000 0.272 79 V C -0.290 175.705 176.094 -0.165 0.000 1.036 79 V CA -0.431 61.790 62.300 -0.132 0.000 0.880 79 V CB 1.202 32.919 31.823 -0.177 0.000 0.991 79 V HN 0.583 nan 8.190 nan 0.000 0.460 80 L N 7.845 128.993 121.223 -0.126 0.000 2.289 80 L HA 0.658 4.998 4.340 0.000 0.000 0.285 80 L C -0.286 176.511 176.870 -0.121 0.000 1.049 80 L CA 0.228 54.995 54.840 -0.123 0.000 0.804 80 L CB 1.581 43.592 42.059 -0.080 0.000 1.195 80 L HN 0.471 nan 8.230 nan 0.000 0.428 81 V N 5.504 125.338 119.914 -0.133 0.000 2.495 81 V HA 0.503 4.623 4.120 0.000 0.000 0.298 81 V C -0.251 175.813 176.094 -0.050 0.000 1.031 81 V CA -0.786 61.448 62.300 -0.110 0.000 0.871 81 V CB 1.588 33.312 31.823 -0.164 0.000 0.988 81 V HN 0.559 nan 8.190 nan 0.000 0.432 82 L N 4.575 125.783 121.223 -0.025 0.000 2.316 82 L HA 0.873 5.213 4.340 0.000 0.000 0.280 82 L C 0.666 177.544 176.870 0.014 0.000 1.006 82 L CA 0.233 55.070 54.840 -0.005 0.000 0.836 82 L CB 1.091 43.149 42.059 -0.002 0.000 1.221 82 L HN 1.062 nan 8.230 nan 0.000 0.418 83 G N 2.388 111.189 108.800 0.002 0.000 2.470 83 G HA2 0.311 4.271 3.960 0.000 0.000 0.145 83 G HA3 0.311 4.271 3.960 0.000 0.000 0.145 83 G C -0.697 174.168 174.900 -0.057 0.000 1.223 83 G CA 0.060 45.145 45.100 -0.025 0.000 1.058 83 G HN 0.752 nan 8.290 nan 0.000 0.469 84 G N -1.447 107.300 108.800 -0.090 0.000 3.262 84 G HA2 0.512 4.472 3.960 0.000 0.000 0.229 84 G HA3 0.512 4.472 3.960 0.000 0.000 0.229 84 G C 0.018 174.919 174.900 0.001 0.000 1.280 84 G CA 0.932 45.985 45.100 -0.079 0.000 0.951 84 G HN 0.359 nan 8.290 nan 0.000 0.589 85 D N -0.261 120.136 120.400 -0.004 0.000 2.103 85 D HA -0.014 4.626 4.640 0.000 0.000 0.199 85 D C 2.562 178.916 176.300 0.090 0.000 0.978 85 D CA 1.624 55.656 54.000 0.053 0.000 0.829 85 D CB -0.554 40.272 40.800 0.044 0.000 0.981 85 D HN 0.386 nan 8.370 nan 0.000 0.464 86 G N -0.220 108.604 108.800 0.040 0.000 2.432 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 86 G C 1.640 176.582 174.900 0.071 0.000 1.135 86 G CA 1.464 46.593 45.100 0.048 0.000 0.767 86 G HN 0.243 nan 8.290 nan 0.000 0.550 87 T N 0.691 115.282 114.554 0.061 0.000 2.701 87 T HA -0.112 4.238 4.350 0.000 0.000 0.263 87 T C 1.933 176.675 174.700 0.070 0.000 1.040 87 T CA 0.973 63.114 62.100 0.069 0.000 1.147 87 T CB -0.400 68.499 68.868 0.051 0.000 0.865 87 T HN 0.246 nan 8.240 nan 0.000 0.426 88 F N 1.663 121.584 119.950 -0.049 0.000 2.111 88 F HA -0.196 4.332 4.527 0.001 0.000 0.300 88 F C 1.890 177.647 175.800 -0.071 0.000 1.088 88 F CA 1.336 59.283 58.000 -0.089 0.000 1.243 88 F CB -0.328 38.609 39.000 -0.105 0.000 0.996 88 F HN 0.068 nan 8.300 nan 0.000 0.483 89 L N -0.593 120.777 121.223 0.244 0.000 2.156 89 L HA -0.152 4.188 4.340 0.000 0.000 0.208 89 L C 2.654 179.577 176.870 0.088 0.000 1.095 89 L CA 0.758 55.713 54.840 0.192 0.000 0.770 89 L CB -0.706 41.438 42.059 0.142 0.000 0.914 89 L HN 0.036 nan 8.230 nan 0.000 0.439 90 R N 0.851 121.379 120.500 0.048 0.000 2.073 90 R HA -0.134 4.206 4.340 0.000 0.000 0.234 90 R C 2.238 178.534 176.300 -0.007 0.000 1.134 90 R CA 1.749 57.865 56.100 0.026 0.000 0.952 90 R CB -0.415 29.897 30.300 0.020 0.000 0.850 90 R HN 0.341 nan 8.270 nan 0.000 0.433 91 A N 0.547 123.316 122.820 -0.086 0.000 1.902 91 A HA -0.077 4.243 4.320 0.000 0.000 0.217 91 A C 2.295 179.768 177.584 -0.186 0.000 1.181 91 A CA 1.813 53.742 52.037 -0.179 0.000 0.623 91 A CB -0.613 18.189 19.000 -0.329 0.000 0.818 91 A HN 0.448 nan 8.150 nan 0.000 0.443 92 A N -0.853 121.862 122.820 -0.175 0.000 2.121 92 A HA -0.080 4.240 4.320 0.000 0.000 0.218 92 A C 1.916 179.593 177.584 0.155 0.000 1.154 92 A CA 1.481 53.477 52.037 -0.068 0.000 0.679 92 A CB -0.360 18.673 19.000 0.056 0.000 0.795 92 A HN 0.659 nan 8.150 nan 0.000 0.458 93 E N -0.085 120.243 120.200 0.214 0.000 2.046 93 E HA -0.092 4.259 4.350 0.000 0.000 0.190 93 E C 1.884 178.581 176.600 0.161 0.000 0.982 93 E CA 0.795 57.410 56.400 0.358 0.000 0.800 93 E CB -0.175 29.683 29.700 0.262 0.000 0.756 93 E HN 0.650 nan 8.360 nan 0.000 0.449 94 L N 0.457 121.720 121.223 0.066 0.000 2.013 94 L HA -0.249 4.091 4.340 0.000 0.000 0.212 94 L C 2.612 179.464 176.870 -0.030 0.000 1.073 94 L CA 1.419 56.264 54.840 0.008 0.000 0.753 94 L CB -0.565 41.478 42.059 -0.027 0.000 0.890 94 L HN 0.182 nan 8.230 nan 0.000 0.432 95 A N -0.092 122.689 122.820 -0.065 0.000 1.897 95 A HA -0.194 4.126 4.320 0.000 0.000 0.215 95 A C 2.320 179.844 177.584 -0.100 0.000 1.181 95 A CA 1.327 53.309 52.037 -0.092 0.000 0.620 95 A CB -0.460 18.456 19.000 -0.141 0.000 0.821 95 A HN 0.285 nan 8.150 nan 0.000 0.443 96 R N 0.855 121.274 120.500 -0.135 0.000 2.140 96 R HA -0.237 4.103 4.340 0.000 0.000 0.250 96 R C 1.720 177.894 176.300 -0.210 0.000 1.150 96 R CA 2.393 58.329 56.100 -0.274 0.000 0.966 96 R CB -0.702 29.225 30.300 -0.622 0.000 0.869 96 R HN 0.609 nan 8.270 nan 0.000 0.445 97 N N -0.091 118.531 118.700 -0.130 0.000 2.000 97 N HA -0.175 4.565 4.740 0.000 0.000 0.198 97 N C 1.120 176.586 175.510 -0.074 0.000 1.057 97 N CA 2.205 55.204 53.050 -0.085 0.000 0.858 97 N CB -0.626 37.844 38.487 -0.029 0.000 1.057 97 N HN 0.405 nan 8.380 nan 0.000 0.423 98 A N 0.046 122.832 122.820 -0.056 0.000 2.370 98 A HA 0.265 4.585 4.320 0.000 0.000 0.238 98 A C 0.132 177.687 177.584 -0.049 0.000 1.289 98 A CA 0.321 52.330 52.037 -0.046 0.000 0.885 98 A CB -0.803 18.177 19.000 -0.033 0.000 0.961 98 A HN 0.369 nan 8.150 nan 0.000 0.499 99 S N -0.514 115.146 115.700 -0.067 0.000 3.255 99 S HA -0.184 4.286 4.470 0.000 0.000 0.358 99 S C -0.042 174.539 174.600 -0.031 0.000 0.915 99 S CA 1.052 59.217 58.200 -0.057 0.000 1.335 99 S CB -2.762 60.407 63.200 -0.051 0.000 0.938 99 S HN 1.473 nan 8.310 nan 0.000 0.550 100 I N -2.347 118.202 120.570 -0.035 0.000 2.892 100 I HA 0.893 5.063 4.170 0.000 0.000 0.306 100 I C -2.847 173.257 176.117 -0.021 0.000 1.078 100 I CA -3.524 57.767 61.300 -0.016 0.000 1.032 100 I CB 1.944 39.932 38.000 -0.020 0.000 1.229 100 I HN -0.004 nan 8.210 nan 0.000 0.435 101 P HA 0.309 nan 4.420 nan 0.000 0.274 101 P C -0.944 176.302 177.300 -0.090 0.000 1.237 101 P CA -0.341 62.767 63.100 0.014 0.000 0.793 101 P CB 1.093 32.868 31.700 0.125 0.000 0.977 102 V N 1.495 121.297 119.914 -0.186 0.000 2.680 102 V HA 0.644 4.764 4.120 0.000 0.000 0.309 102 V C -0.461 175.454 176.094 -0.300 0.000 1.052 102 V CA -0.784 61.296 62.300 -0.366 0.000 0.908 102 V CB 1.639 33.019 31.823 -0.739 0.000 1.001 102 V HN 0.363 nan 8.190 nan 0.000 0.431 103 L N 2.912 123.965 121.223 -0.283 0.000 2.464 103 L HA 0.967 5.307 4.340 0.000 0.000 0.266 103 L C -0.064 176.739 176.870 -0.111 0.000 0.965 103 L CA 0.077 54.832 54.840 -0.142 0.000 0.833 103 L CB 1.909 43.845 42.059 -0.205 0.000 1.296 103 L HN 0.884 nan 8.230 nan 0.000 0.405 104 G N 3.681 112.514 108.800 0.055 0.000 2.495 104 G HA2 0.654 4.615 3.960 0.000 0.000 0.318 104 G HA3 0.654 4.615 3.960 0.000 0.000 0.318 104 G C -1.728 173.209 174.900 0.061 0.000 1.257 104 G CA -0.583 44.571 45.100 0.091 0.000 0.962 104 G HN 0.551 nan 8.290 nan 0.000 0.483 105 V N 2.132 122.061 119.914 0.025 0.000 2.540 105 V HA 0.393 4.513 4.120 0.000 0.000 0.302 105 V C -0.444 175.651 176.094 0.001 0.000 1.035 105 V CA -1.470 60.835 62.300 0.009 0.000 0.873 105 V CB 1.748 33.568 31.823 -0.004 0.000 0.992 105 V HN 0.656 nan 8.190 nan 0.000 0.428 106 N N 2.658 121.350 118.700 -0.012 0.000 2.514 106 N HA 0.488 5.228 4.740 0.000 0.000 0.277 106 N C 0.260 175.749 175.510 -0.035 0.000 1.126 106 N CA -0.137 52.893 53.050 -0.034 0.000 0.978 106 N CB 2.158 40.611 38.487 -0.056 0.000 1.106 106 N HN 0.614 nan 8.380 nan 0.000 0.461 107 L N 0.827 122.024 121.223 -0.042 0.000 2.738 107 L HA 0.308 4.648 4.340 0.000 0.000 0.178 107 L C 2.012 178.858 176.870 -0.040 0.000 1.281 107 L CA 0.285 55.106 54.840 -0.032 0.000 0.864 107 L CB -0.830 41.218 42.059 -0.018 0.000 1.224 107 L HN 0.557 nan 8.230 nan 0.000 0.520 108 G N -0.038 108.731 108.800 -0.052 0.000 2.561 108 G HA2 0.047 4.007 3.960 0.000 0.000 0.208 108 G HA3 0.047 4.007 3.960 0.000 0.000 0.208 108 G C 0.672 175.525 174.900 -0.078 0.000 1.510 108 G CA -0.149 44.916 45.100 -0.057 0.000 0.941 108 G HN 0.025 nan 8.290 nan 0.000 0.478 109 R N -0.556 119.886 120.500 -0.097 0.000 2.652 109 R HA 0.318 4.658 4.340 0.000 0.000 0.271 109 R C -0.483 175.730 176.300 -0.144 0.000 1.129 109 R CA -0.436 55.594 56.100 -0.115 0.000 1.200 109 R CB 0.396 30.626 30.300 -0.116 0.000 1.146 109 R HN 0.225 nan 8.270 nan 0.000 0.581 110 I N 0.497 120.957 120.570 -0.183 0.000 2.352 110 I HA 0.247 4.417 4.170 0.000 0.000 0.290 110 I C 0.869 176.791 176.117 -0.324 0.000 1.036 110 I CA 0.370 61.519 61.300 -0.252 0.000 1.336 110 I CB 1.370 39.196 38.000 -0.289 0.000 1.407 110 I HN 0.563 nan 8.210 nan 0.000 0.497 111 G N 3.898 112.501 108.800 -0.328 0.000 2.730 111 G HA2 0.532 4.492 3.960 0.000 0.000 0.289 111 G HA3 0.532 4.492 3.960 0.000 0.000 0.289 111 G C -0.289 174.352 174.900 -0.432 0.000 1.341 111 G CA -0.399 44.504 45.100 -0.328 0.000 0.932 111 G HN 0.398 nan 8.290 nan 0.000 0.481 112 F N -0.758 119.124 119.950 -0.115 0.000 2.698 112 F HA 0.261 4.788 4.527 0.000 0.000 0.295 112 F C 2.140 177.908 175.800 -0.053 0.000 1.124 112 F CA 0.449 58.403 58.000 -0.077 0.000 1.426 112 F CB 0.267 39.244 39.000 -0.038 0.000 1.120 112 F HN 0.127 nan 8.300 nan 0.000 0.583 113 L N -1.293 119.956 121.223 0.044 0.000 2.537 113 L HA 0.395 4.735 4.340 0.000 0.000 0.224 113 L C 1.306 178.140 176.870 -0.060 0.000 1.065 113 L CA -0.162 54.624 54.840 -0.090 0.000 0.860 113 L CB -0.620 41.082 42.059 -0.595 0.000 1.086 113 L HN -0.111 nan 8.230 nan 0.000 0.482 114 A N 0.599 123.430 122.820 0.018 0.000 2.483 114 A HA 0.081 4.401 4.320 0.000 0.000 0.238 114 A C 0.947 178.579 177.584 0.080 0.000 1.070 114 A CA 0.001 52.094 52.037 0.092 0.000 0.770 114 A CB 0.265 19.292 19.000 0.045 0.000 1.008 114 A HN 0.208 nan 8.150 nan 0.000 0.497 115 E N -0.249 120.006 120.200 0.092 0.000 2.474 115 E HA 0.353 4.703 4.350 0.000 0.000 0.195 115 E C 0.346 176.961 176.600 0.025 0.000 1.039 115 E CA 0.921 57.361 56.400 0.066 0.000 0.881 115 E CB 0.501 30.245 29.700 0.072 0.000 0.970 115 E HN 0.755 nan 8.360 nan 0.000 0.486 116 A N 0.595 123.424 122.820 0.015 0.000 2.581 116 A HA 0.567 4.888 4.320 0.000 0.000 0.290 116 A C -1.179 176.400 177.584 -0.008 0.000 1.119 116 A CA -0.716 51.322 52.037 0.001 0.000 0.670 116 A CB 1.338 20.342 19.000 0.006 0.000 1.280 116 A HN -0.040 nan 8.150 nan 0.000 0.425 117 E N -0.267 119.926 120.200 -0.013 0.000 2.263 117 E HA 0.566 4.916 4.350 0.000 0.000 0.264 117 E C 0.986 177.580 176.600 -0.011 0.000 0.923 117 E CA -0.360 56.028 56.400 -0.020 0.000 0.802 117 E CB 1.967 31.648 29.700 -0.032 0.000 1.228 117 E HN 0.819 nan 8.360 nan 0.000 0.417 118 A N 1.639 124.451 122.820 -0.013 0.000 1.927 118 A HA -0.274 4.046 4.320 0.000 0.000 0.220 118 A C 1.647 179.229 177.584 -0.003 0.000 1.185 118 A CA 1.905 53.938 52.037 -0.007 0.000 0.639 118 A CB -0.604 18.390 19.000 -0.009 0.000 0.820 118 A HN 0.684 nan 8.150 nan 0.000 0.451 119 E N -0.730 119.467 120.200 -0.006 0.000 2.501 119 E HA 0.085 4.436 4.350 0.000 0.000 0.203 119 E C 1.023 177.626 176.600 0.004 0.000 1.072 119 E CA 0.768 57.167 56.400 -0.002 0.000 0.885 119 E CB -0.215 29.481 29.700 -0.007 0.000 0.813 119 E HN 0.600 nan 8.360 nan 0.000 0.556 120 A N -0.355 122.469 122.820 0.008 0.000 2.610 120 A HA 0.235 4.555 4.320 0.000 0.000 0.291 120 A C 1.295 178.895 177.584 0.026 0.000 1.116 120 A CA -0.408 51.640 52.037 0.019 0.000 0.963 120 A CB -0.129 18.885 19.000 0.023 0.000 1.220 120 A HN 0.228 nan 8.150 nan 0.000 0.530 121 I N 0.749 121.329 120.570 0.017 0.000 2.091 121 I HA -0.262 3.908 4.170 0.000 0.000 0.239 121 I C 1.642 177.773 176.117 0.025 0.000 1.061 121 I CA 2.601 63.911 61.300 0.017 0.000 1.317 121 I CB -0.123 37.882 38.000 0.008 0.000 1.031 121 I HN 0.394 nan 8.210 nan 0.000 0.401 122 D N 0.951 121.363 120.400 0.020 0.000 2.170 122 D HA -0.264 4.376 4.640 0.000 0.000 0.193 122 D C 2.194 178.511 176.300 0.028 0.000 1.004 122 D CA 1.954 55.965 54.000 0.019 0.000 0.860 122 D CB -0.498 40.310 40.800 0.013 0.000 0.931 122 D HN 0.571 nan 8.370 nan 0.000 0.448 123 A N 0.053 122.901 122.820 0.046 0.000 1.969 123 A HA -0.094 4.227 4.320 0.000 0.000 0.218 123 A C 2.391 180.072 177.584 0.161 0.000 1.169 123 A CA 0.966 53.051 52.037 0.079 0.000 0.635 123 A CB -0.556 18.504 19.000 0.100 0.000 0.810 123 A HN 0.161 nan 8.150 nan 0.000 0.445 124 V N -0.031 119.965 119.914 0.136 0.000 2.343 124 V HA -0.246 3.874 4.120 0.000 0.000 0.247 124 V C 2.530 178.704 176.094 0.133 0.000 1.051 124 V CA 1.941 64.332 62.300 0.151 0.000 1.036 124 V CB -0.775 31.080 31.823 0.053 0.000 0.654 124 V HN 0.558 nan 8.190 nan 0.000 0.451 125 L N -0.432 120.833 121.223 0.069 0.000 2.083 125 L HA -0.188 4.153 4.340 0.000 0.000 0.209 125 L C 2.510 179.404 176.870 0.039 0.000 1.083 125 L CA 1.498 56.367 54.840 0.048 0.000 0.752 125 L CB -0.564 41.511 42.059 0.026 0.000 0.899 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 E N -0.882 119.315 120.200 -0.005 0.000 2.171 126 E HA -0.233 4.117 4.350 0.000 0.000 0.197 126 E C 2.115 178.653 176.600 -0.104 0.000 0.997 126 E CA 1.168 57.515 56.400 -0.089 0.000 0.810 126 E CB 0.006 29.601 29.700 -0.176 0.000 0.738 126 E HN 0.495 nan 8.360 nan 0.000 0.467 127 H N -1.284 117.846 119.070 0.100 0.000 2.431 127 H HA 0.054 4.610 4.556 0.000 0.000 0.295 127 H C 2.196 177.698 175.328 0.289 0.000 1.038 127 H CA 0.895 57.057 56.048 0.190 0.000 1.360 127 H CB -0.014 29.869 29.762 0.201 0.000 1.433 127 H HN 0.058 nan 8.280 nan 0.000 0.536 128 V N 0.955 121.039 119.914 0.283 0.000 2.324 128 V HA -0.231 3.889 4.120 0.000 0.000 0.250 128 V C 2.709 178.944 176.094 0.235 0.000 1.060 128 V CA 1.478 63.922 62.300 0.240 0.000 1.042 128 V CB -0.593 31.285 31.823 0.092 0.000 0.650 128 V HN 0.156 nan 8.190 nan 0.000 0.450 129 V N 0.125 120.123 119.914 0.140 0.000 2.270 129 V HA -0.184 3.936 4.120 0.000 0.000 0.245 129 V C 2.621 178.761 176.094 0.076 0.000 1.043 129 V CA 1.997 64.349 62.300 0.086 0.000 1.014 129 V CB -1.115 30.734 31.823 0.044 0.000 0.645 129 V HN 0.551 nan 8.190 nan 0.000 0.447 130 A N -1.844 121.019 122.820 0.070 0.000 2.119 130 A HA -0.150 4.170 4.320 0.000 0.000 0.217 130 A C 1.485 179.080 177.584 0.019 0.000 1.153 130 A CA 1.002 53.060 52.037 0.035 0.000 0.692 130 A CB -0.432 18.577 19.000 0.015 0.000 0.799 130 A HN 0.671 nan 8.150 nan 0.000 0.458 131 Q N -1.460 118.374 119.800 0.056 0.000 2.480 131 Q HA -0.266 4.074 4.340 0.000 0.000 0.265 131 Q C -0.053 175.695 176.000 -0.421 0.000 1.072 131 Q CA 0.756 56.442 55.803 -0.194 0.000 1.018 131 Q CB -1.174 27.473 28.738 -0.150 0.000 1.433 131 Q HN 0.983 nan 8.270 nan 0.000 0.513 132 D N -1.237 119.086 120.400 -0.129 0.000 2.348 132 D HA -0.034 4.606 4.640 0.000 0.000 0.211 132 D C 0.505 176.774 176.300 -0.053 0.000 0.998 132 D CA 0.366 54.334 54.000 -0.053 0.000 0.873 132 D CB -0.340 40.530 40.800 0.117 0.000 0.925 132 D HN 0.529 nan 8.370 nan 0.000 0.524 133 Y N 0.438 120.796 120.300 0.097 0.000 2.511 133 Y HA 0.266 4.816 4.550 0.000 0.000 0.347 133 Y C 0.982 176.905 175.900 0.038 0.000 1.257 133 Y CA -1.523 56.594 58.100 0.028 0.000 1.469 133 Y CB 0.327 38.788 38.460 0.002 0.000 1.353 133 Y HN -0.225 nan 8.280 nan 0.000 0.617 134 R N 0.928 121.543 120.500 0.192 0.000 2.539 134 R HA 0.564 4.904 4.340 0.000 0.000 0.275 134 R C -1.665 174.766 176.300 0.218 0.000 1.077 134 R CA -0.529 55.655 56.100 0.140 0.000 1.097 134 R CB 0.661 31.023 30.300 0.105 0.000 1.018 134 R HN 0.724 nan 8.270 nan 0.000 0.483 135 V N 4.931 124.945 119.914 0.166 0.000 2.340 135 V HA 0.157 4.277 4.120 0.000 0.000 0.277 135 V C -0.618 175.573 176.094 0.160 0.000 1.017 135 V CA -0.702 61.716 62.300 0.197 0.000 0.820 135 V CB 0.962 32.888 31.823 0.171 0.000 1.028 135 V HN 0.901 nan 8.190 nan 0.000 0.436 136 E N 2.321 122.633 120.200 0.187 0.000 2.277 136 E HA 0.477 4.827 4.350 0.000 0.000 0.274 136 E C -1.102 175.595 176.600 0.163 0.000 1.022 136 E CA -0.840 55.637 56.400 0.128 0.000 0.853 136 E CB 1.403 31.141 29.700 0.064 0.000 1.086 136 E HN 0.383 nan 8.360 nan 0.000 0.397 137 D N 2.193 122.652 120.400 0.099 0.000 2.456 137 D HA 0.174 4.814 4.640 0.000 0.000 0.219 137 D C -0.603 175.723 176.300 0.043 0.000 1.126 137 D CA -0.421 53.645 54.000 0.110 0.000 0.890 137 D CB 0.706 41.550 40.800 0.073 0.000 1.025 137 D HN 0.249 nan 8.370 nan 0.000 0.511 138 R N 1.715 122.235 120.500 0.033 0.000 2.438 138 R HA 0.227 4.567 4.340 0.000 0.000 0.287 138 R C -0.408 175.902 176.300 0.017 0.000 1.077 138 R CA -0.732 55.277 56.100 -0.151 0.000 1.034 138 R CB 0.348 30.248 30.300 -0.667 0.000 0.993 138 R HN 0.282 nan 8.270 nan 0.000 0.459 139 L N 3.138 124.347 121.223 -0.022 0.000 2.540 139 L HA 0.192 4.532 4.340 0.000 0.000 0.276 139 L C -0.794 176.134 176.870 0.096 0.000 1.212 139 L CA 1.283 56.142 54.840 0.032 0.000 0.893 139 L CB 0.463 42.522 42.059 -0.000 0.000 1.138 139 L HN 0.684 nan 8.230 nan 0.000 0.491 140 T N 6.300 120.931 114.554 0.128 0.000 2.876 140 T HA 0.581 4.931 4.350 0.000 0.000 0.289 140 T C -0.300 174.500 174.700 0.167 0.000 1.014 140 T CA -0.536 61.682 62.100 0.198 0.000 0.986 140 T CB 1.254 70.257 68.868 0.224 0.000 1.021 140 T HN 0.548 nan 8.240 nan 0.000 0.458 141 L N 2.082 123.420 121.223 0.192 0.000 2.344 141 L HA 0.586 4.926 4.340 0.000 0.000 0.272 141 L C -0.167 176.817 176.870 0.190 0.000 1.035 141 L CA -0.850 54.080 54.840 0.151 0.000 0.807 141 L CB 1.373 43.502 42.059 0.117 0.000 1.237 141 L HN 0.532 nan 8.230 nan 0.000 0.442 142 D N 1.670 122.155 120.400 0.142 0.000 2.492 142 D HA 0.379 5.019 4.640 0.000 0.000 0.248 142 D C -1.446 174.918 176.300 0.106 0.000 1.101 142 D CA -0.142 53.944 54.000 0.143 0.000 0.840 142 D CB 2.519 43.384 40.800 0.107 0.000 1.209 142 D HN 0.204 nan 8.370 nan 0.000 0.524 143 V N 4.187 124.165 119.914 0.106 0.000 2.604 143 V HA 0.705 4.826 4.120 0.000 0.000 0.305 143 V C -0.995 175.136 176.094 0.061 0.000 1.043 143 V CA -0.455 61.887 62.300 0.070 0.000 0.888 143 V CB 1.693 33.548 31.823 0.054 0.000 0.995 143 V HN 0.350 nan 8.190 nan 0.000 0.429 144 V N 4.602 124.542 119.914 0.044 0.000 2.577 144 V HA 0.703 4.823 4.120 0.000 0.000 0.303 144 V C -0.457 175.650 176.094 0.022 0.000 1.042 144 V CA -0.714 61.606 62.300 0.034 0.000 0.872 144 V CB 1.316 33.158 31.823 0.032 0.000 0.998 144 V HN 0.692 nan 8.190 nan 0.000 0.423 145 V N 4.999 124.922 119.914 0.014 0.000 2.432 145 V HA 0.528 4.649 4.120 0.000 0.000 0.271 145 V C 0.419 176.516 176.094 0.005 0.000 1.046 145 V CA -0.230 62.073 62.300 0.005 0.000 0.945 145 V CB 0.828 32.650 31.823 -0.003 0.000 0.992 145 V HN 1.033 nan 8.190 nan 0.000 0.471 146 R N 4.161 124.663 120.500 0.004 0.000 2.480 146 R HA 0.569 4.909 4.340 0.000 0.000 0.306 146 R C -0.928 175.372 176.300 -0.000 0.000 0.958 146 R CA -0.633 55.469 56.100 0.004 0.000 0.861 146 R CB 1.792 32.095 30.300 0.005 0.000 1.171 146 R HN 0.821 nan 8.270 nan 0.000 0.445 147 Q N 2.491 122.290 119.800 -0.001 0.000 2.321 147 Q HA 0.404 4.745 4.340 0.000 0.000 0.270 147 Q C 0.249 176.247 176.000 -0.003 0.000 1.032 147 Q CA 0.445 56.247 55.803 -0.003 0.000 0.784 147 Q CB 1.771 30.507 28.738 -0.004 0.000 1.264 147 Q HN 0.881 nan 8.270 nan 0.000 0.448 148 G N 2.515 111.313 108.800 -0.004 0.000 2.168 148 G HA2 -0.235 3.726 3.960 0.000 0.000 0.263 148 G HA3 -0.235 3.726 3.960 0.000 0.000 0.263 148 G C 0.704 175.603 174.900 -0.002 0.000 0.977 148 G CA 0.541 45.639 45.100 -0.003 0.000 0.659 148 G HN 1.893 nan 8.290 nan 0.000 0.533 149 G N -1.260 107.539 108.800 -0.001 0.000 2.284 149 G HA2 -0.090 3.870 3.960 0.000 0.000 0.201 149 G HA3 -0.090 3.870 3.960 0.000 0.000 0.201 149 G C 0.305 175.206 174.900 0.002 0.000 0.998 149 G CA 0.827 45.928 45.100 0.001 0.000 0.651 149 G HN 1.407 nan 8.290 nan 0.000 0.489 150 R N 1.390 121.892 120.500 0.002 0.000 2.294 150 R HA 0.617 4.957 4.340 0.000 0.000 0.319 150 R C 0.129 176.432 176.300 0.004 0.000 0.984 150 R CA -0.873 55.228 56.100 0.003 0.000 0.861 150 R CB 0.367 30.668 30.300 0.002 0.000 1.104 150 R HN 0.226 nan 8.270 nan 0.000 0.451 151 I N 5.682 126.256 120.570 0.007 0.000 2.668 151 I HA -0.102 4.068 4.170 0.000 0.000 0.285 151 I C 1.407 177.528 176.117 0.008 0.000 1.168 151 I CA 0.158 61.463 61.300 0.009 0.000 1.424 151 I CB 1.106 39.113 38.000 0.013 0.000 1.377 151 I HN 0.595 nan 8.210 nan 0.000 0.560 152 V N 1.730 121.648 119.914 0.006 0.000 3.477 152 V HA 0.451 4.571 4.120 0.000 0.000 0.297 152 V C 0.268 176.365 176.094 0.005 0.000 1.433 152 V CA -0.019 62.283 62.300 0.004 0.000 1.052 152 V CB 0.045 31.868 31.823 -0.000 0.000 0.895 152 V HN 0.843 nan 8.190 nan 0.000 0.438 153 N N 0.814 119.519 118.700 0.009 0.000 3.127 153 N HA 0.539 5.280 4.740 0.000 0.000 0.239 153 N C -1.577 173.948 175.510 0.025 0.000 1.407 153 N CA -0.484 52.573 53.050 0.013 0.000 0.891 153 N CB 2.622 41.109 38.487 0.000 0.000 1.447 153 N HN 0.457 nan 8.380 nan 0.000 0.507 154 R N -0.246 120.278 120.500 0.039 0.000 2.764 154 R HA 0.860 5.200 4.340 0.000 0.000 0.270 154 R C -0.324 176.031 176.300 0.091 0.000 1.014 154 R CA -1.117 55.020 56.100 0.063 0.000 0.904 154 R CB 1.689 32.032 30.300 0.072 0.000 1.236 154 R HN 0.585 nan 8.270 nan 0.000 0.466 155 G N 0.205 109.079 108.800 0.124 0.000 2.619 155 G HA2 0.670 4.631 3.960 0.000 0.000 0.305 155 G HA3 0.670 4.631 3.960 0.000 0.000 0.305 155 G C -2.083 172.982 174.900 0.275 0.000 1.330 155 G CA -0.703 44.495 45.100 0.164 0.000 0.789 155 G HN 0.633 nan 8.290 nan 0.000 0.487 156 W N -1.600 119.727 121.300 0.045 0.000 3.153 156 W HA 0.794 5.454 4.660 -0.000 0.000 0.316 156 W C -1.171 175.390 176.519 0.070 0.000 1.255 156 W CA -1.142 56.236 57.345 0.055 0.000 1.192 156 W CB 1.075 30.568 29.460 0.054 0.000 1.400 156 W HN 1.629 nan 8.180 nan 0.000 0.568 157 A N 2.220 125.119 122.820 0.131 0.000 2.589 157 A HA 0.611 4.931 4.320 0.000 0.000 0.296 157 A C -0.564 177.125 177.584 0.176 0.000 1.062 157 A CA -0.220 51.767 52.037 -0.083 0.000 0.686 157 A CB 1.403 20.373 19.000 -0.048 0.000 1.282 157 A HN 1.312 nan 8.150 nan 0.000 0.404 158 L N -0.709 120.614 121.223 0.167 0.000 2.672 158 L HA 0.518 4.858 4.340 0.000 0.000 0.236 158 L C 0.858 177.834 176.870 0.178 0.000 1.092 158 L CA 0.766 55.773 54.840 0.277 0.000 0.887 158 L CB 0.079 42.404 42.059 0.443 0.000 1.168 158 L HN 0.499 nan 8.230 nan 0.000 0.502 159 N N 0.392 119.162 118.700 0.115 0.000 2.523 159 N HA 0.153 4.893 4.740 0.000 0.000 0.209 159 N C -0.584 174.966 175.510 0.066 0.000 1.039 159 N CA 0.985 54.084 53.050 0.082 0.000 1.002 159 N CB 0.383 38.917 38.487 0.079 0.000 1.270 159 N HN 0.555 nan 8.380 nan 0.000 0.481 160 E N -0.867 119.371 120.200 0.063 0.000 2.352 160 E HA 0.445 4.795 4.350 0.000 0.000 0.280 160 E C -1.494 175.148 176.600 0.069 0.000 0.930 160 E CA -0.674 55.773 56.400 0.079 0.000 0.765 160 E CB 2.494 32.269 29.700 0.126 0.000 1.219 160 E HN -0.222 nan 8.360 nan 0.000 0.434 161 V N 1.443 121.402 119.914 0.075 0.000 2.370 161 V HA 0.536 4.656 4.120 0.000 0.000 0.279 161 V C -0.351 175.814 176.094 0.119 0.000 1.029 161 V CA -0.635 61.711 62.300 0.077 0.000 0.870 161 V CB 1.505 33.363 31.823 0.059 0.000 0.984 161 V HN 0.707 nan 8.190 nan 0.000 0.451 162 S N 5.622 121.422 115.700 0.166 0.000 2.528 162 S HA 0.499 4.969 4.470 0.000 0.000 0.303 162 S C -0.678 174.053 174.600 0.218 0.000 1.123 162 S CA -0.551 57.786 58.200 0.229 0.000 1.138 162 S CB 0.302 63.695 63.200 0.322 0.000 0.984 162 S HN 0.631 nan 8.310 nan 0.000 0.474 163 L N 5.045 126.360 121.223 0.152 0.000 2.367 163 L HA 0.569 4.909 4.340 0.000 0.000 0.275 163 L C -0.277 176.688 176.870 0.158 0.000 1.129 163 L CA 0.853 55.765 54.840 0.121 0.000 0.839 163 L CB 0.570 42.676 42.059 0.079 0.000 1.133 163 L HN 0.635 nan 8.230 nan 0.000 0.453 164 E N 3.476 123.770 120.200 0.157 0.000 2.343 164 E HA 0.254 4.604 4.350 0.000 0.000 0.278 164 E C -1.304 175.372 176.600 0.128 0.000 0.910 164 E CA -1.165 55.342 56.400 0.178 0.000 0.757 164 E CB 1.793 31.658 29.700 0.276 0.000 1.218 164 E HN 0.481 nan 8.360 nan 0.000 0.435 165 K N 0.716 121.179 120.400 0.106 0.000 2.578 165 K HA -0.110 4.210 4.320 0.000 0.000 0.279 165 K C 1.009 177.648 176.600 0.066 0.000 0.983 165 K CA 0.850 57.178 56.287 0.068 0.000 1.078 165 K CB 0.361 32.893 32.500 0.053 0.000 0.852 165 K HN 0.708 nan 8.250 nan 0.000 0.490 166 G N 4.913 113.738 108.800 0.042 0.000 2.605 166 G HA2 -0.031 3.930 3.960 0.000 0.000 0.215 166 G HA3 -0.031 3.930 3.960 0.000 0.000 0.215 166 G C -1.623 173.284 174.900 0.012 0.000 1.279 166 G CA 0.006 45.129 45.100 0.038 0.000 0.831 166 G HN 0.648 nan 8.290 nan 0.000 0.560 167 P HA 0.229 nan 4.420 nan 0.000 0.275 167 P C 0.318 177.582 177.300 -0.060 0.000 1.228 167 P CA -0.355 62.699 63.100 -0.076 0.000 0.786 167 P CB 1.151 32.726 31.700 -0.209 0.000 0.927 168 R N 1.247 121.725 120.500 -0.037 0.000 2.152 168 R HA 0.027 4.367 4.340 0.000 0.000 0.232 168 R C 1.045 177.326 176.300 -0.032 0.000 1.117 168 R CA 0.930 57.017 56.100 -0.021 0.000 0.981 168 R CB -0.648 29.646 30.300 -0.011 0.000 0.870 168 R HN 0.543 nan 8.270 nan 0.000 0.451 169 L N -2.788 118.401 121.223 -0.056 0.000 2.354 169 L HA 0.789 5.129 4.340 0.000 0.000 0.264 169 L C -0.166 176.656 176.870 -0.079 0.000 1.008 169 L CA -0.439 54.369 54.840 -0.052 0.000 0.819 169 L CB 2.313 44.349 42.059 -0.038 0.000 1.339 169 L HN 0.304 nan 8.230 nan 0.000 0.420 170 G N 1.025 109.788 108.800 -0.062 0.000 2.422 170 G HA2 0.128 4.088 3.960 0.000 0.000 0.607 170 G HA3 0.128 4.088 3.960 0.000 0.000 0.607 170 G C -1.774 173.103 174.900 -0.038 0.000 1.270 170 G CA -0.165 44.898 45.100 -0.061 0.000 0.992 170 G HN 0.869 nan 8.290 nan 0.000 0.499 171 V N 0.072 119.977 119.914 -0.015 0.000 3.160 171 V HA 0.806 4.926 4.120 0.000 0.000 0.310 171 V C -0.574 175.542 176.094 0.037 0.000 1.181 171 V CA -0.950 61.360 62.300 0.017 0.000 1.047 171 V CB 2.035 33.871 31.823 0.022 0.000 1.068 171 V HN 1.026 nan 8.190 nan 0.000 0.441 172 L N 2.641 123.900 121.223 0.060 0.000 2.294 172 L HA 0.656 4.997 4.340 0.000 0.000 0.283 172 L C 0.389 177.282 176.870 0.037 0.000 1.015 172 L CA -0.170 54.702 54.840 0.053 0.000 0.831 172 L CB 0.826 42.919 42.059 0.058 0.000 1.217 172 L HN 0.844 nan 8.230 nan 0.000 0.420 173 G N 4.308 113.121 108.800 0.022 0.000 2.378 173 G HA2 0.446 4.407 3.960 0.000 0.000 0.255 173 G HA3 0.446 4.407 3.960 0.000 0.000 0.255 173 G C -0.879 173.976 174.900 -0.076 0.000 1.270 173 G CA -0.156 44.933 45.100 -0.018 0.000 0.876 173 G HN 0.440 nan 8.290 nan 0.000 0.521 174 V N 2.272 122.073 119.914 -0.189 0.000 2.932 174 V HA 0.483 4.604 4.120 0.000 0.000 0.307 174 V C -0.683 175.193 176.094 -0.365 0.000 1.147 174 V CA -0.586 61.552 62.300 -0.270 0.000 0.951 174 V CB 2.545 34.144 31.823 -0.373 0.000 1.031 174 V HN 0.613 nan 8.190 nan 0.000 0.426 175 V N 4.687 124.454 119.914 -0.244 0.000 2.604 175 V HA 0.582 4.702 4.120 0.000 0.000 0.305 175 V C -0.492 175.513 176.094 -0.149 0.000 1.043 175 V CA -0.666 61.510 62.300 -0.206 0.000 0.888 175 V CB 2.126 33.885 31.823 -0.107 0.000 0.995 175 V HN 0.569 nan 8.190 nan 0.000 0.429 176 V N 4.073 123.923 119.914 -0.106 0.000 2.435 176 V HA 0.498 4.619 4.120 0.000 0.000 0.290 176 V C -0.104 175.996 176.094 0.011 0.000 1.030 176 V CA -0.398 61.895 62.300 -0.012 0.000 0.881 176 V CB 1.683 33.562 31.823 0.093 0.000 0.983 176 V HN 0.956 nan 8.190 nan 0.000 0.445 177 E N 4.617 124.825 120.200 0.013 0.000 2.222 177 E HA 0.660 5.010 4.350 0.000 0.000 0.267 177 E C -1.685 174.929 176.600 0.024 0.000 0.884 177 E CA -0.682 55.725 56.400 0.012 0.000 0.764 177 E CB 1.993 31.693 29.700 0.001 0.000 1.169 177 E HN 0.625 nan 8.360 nan 0.000 0.413 178 I N 3.769 124.353 120.570 0.023 0.000 2.478 178 I HA 0.186 4.356 4.170 0.000 0.000 0.287 178 I C -0.723 175.405 176.117 0.018 0.000 1.042 178 I CA -0.511 60.805 61.300 0.027 0.000 1.067 178 I CB 1.793 39.816 38.000 0.038 0.000 1.233 178 I HN 0.621 nan 8.210 nan 0.000 0.431 179 D N 5.289 125.700 120.400 0.017 0.000 2.772 179 D HA -0.186 4.454 4.640 0.000 0.000 0.233 179 D C 1.060 177.365 176.300 0.008 0.000 1.143 179 D CA 1.820 55.828 54.000 0.013 0.000 0.700 179 D CB -0.793 40.014 40.800 0.013 0.000 1.076 179 D HN 1.160 nan 8.370 nan 0.000 0.430 180 G N -1.189 107.616 108.800 0.007 0.000 2.194 180 G HA2 -0.307 3.654 3.960 0.000 0.000 0.236 180 G HA3 -0.307 3.654 3.960 0.000 0.000 0.236 180 G C 0.231 175.130 174.900 -0.001 0.000 0.987 180 G CA 0.239 45.341 45.100 0.003 0.000 0.635 180 G HN 0.372 nan 8.290 nan 0.000 0.520 181 R N 0.618 121.118 120.500 -0.001 0.000 2.670 181 R HA 0.545 4.885 4.340 0.000 0.000 0.289 181 R C -2.815 173.480 176.300 -0.008 0.000 0.965 181 R CA -2.033 54.063 56.100 -0.007 0.000 0.899 181 R CB 2.033 32.328 30.300 -0.009 0.000 1.173 181 R HN 0.190 nan 8.270 nan 0.000 0.456 182 P HA 0.073 nan 4.420 nan 0.000 0.280 182 P C 0.285 177.572 177.300 -0.020 0.000 1.244 182 P CA -0.193 62.898 63.100 -0.015 0.000 0.784 182 P CB 1.512 33.199 31.700 -0.021 0.000 0.913 183 V N 1.759 121.668 119.914 -0.008 0.000 3.431 183 V HA 0.191 4.311 4.120 0.000 0.000 0.253 183 V C 0.308 176.383 176.094 -0.033 0.000 1.184 183 V CA 0.907 63.191 62.300 -0.027 0.000 1.104 183 V CB 0.201 32.029 31.823 0.008 0.000 0.799 183 V HN 0.689 nan 8.190 nan 0.000 0.462 184 S N -0.657 115.064 115.700 0.036 0.000 2.669 184 S HA 0.653 5.123 4.470 0.000 0.000 0.304 184 S C -0.955 173.688 174.600 0.071 0.000 1.021 184 S CA 0.068 58.348 58.200 0.134 0.000 0.854 184 S CB 1.338 64.788 63.200 0.416 0.000 1.048 184 S HN 0.648 nan 8.310 nan 0.000 0.452 185 A N 3.072 125.940 122.820 0.081 0.000 2.330 185 A HA 0.982 5.303 4.320 0.000 0.000 0.313 185 A C -0.787 176.838 177.584 0.068 0.000 1.124 185 A CA -0.573 51.420 52.037 -0.073 0.000 0.774 185 A CB 0.150 19.131 19.000 -0.032 0.000 1.198 185 A HN 1.095 nan 8.150 nan 0.000 0.465 186 F N 0.293 120.277 119.950 0.058 0.000 2.985 186 F HA 0.861 5.388 4.527 0.000 0.000 0.322 186 F C 0.187 176.026 175.800 0.065 0.000 1.187 186 F CA -0.868 57.172 58.000 0.067 0.000 0.910 186 F CB 0.807 39.855 39.000 0.081 0.000 1.411 186 F HN 0.739 nan 8.300 nan 0.000 0.492 187 G N -0.816 108.215 108.800 0.386 0.000 2.432 187 G HA2 0.699 4.659 3.960 0.000 0.000 0.331 187 G HA3 0.699 4.659 3.960 0.000 0.000 0.331 187 G C -1.259 173.865 174.900 0.374 0.000 1.170 187 G CA -0.504 44.756 45.100 0.267 0.000 0.943 187 G HN 1.494 nan 8.290 nan 0.000 0.483 188 C N -0.438 119.020 119.300 0.264 0.000 3.314 188 C HA 0.608 5.069 4.460 0.000 0.000 0.344 188 C C 0.399 175.475 174.990 0.142 0.000 1.461 188 C CA -0.738 58.423 59.018 0.238 0.000 1.249 188 C CB 1.289 29.248 27.740 0.366 0.000 1.632 188 C HN 0.509 nan 8.230 nan 0.000 0.452 189 D N 0.203 120.671 120.400 0.113 0.000 2.249 189 D HA 0.422 5.062 4.640 0.000 0.000 0.205 189 D C 0.999 177.371 176.300 0.119 0.000 0.962 189 D CA 2.207 56.264 54.000 0.096 0.000 0.860 189 D CB 0.454 41.303 40.800 0.082 0.000 0.955 189 D HN 1.118 nan 8.370 nan 0.000 0.505 190 G N -1.488 107.394 108.800 0.136 0.000 2.364 190 G HA2 0.428 4.388 3.960 0.000 0.000 0.286 190 G HA3 0.428 4.388 3.960 0.000 0.000 0.286 190 G C -1.892 173.104 174.900 0.159 0.000 1.241 190 G CA -0.394 44.792 45.100 0.143 0.000 0.887 190 G HN -0.057 nan 8.290 nan 0.000 0.484 191 V N 0.374 120.369 119.914 0.135 0.000 2.851 191 V HA 0.583 4.703 4.120 0.000 0.000 0.307 191 V C -1.106 175.046 176.094 0.097 0.000 1.129 191 V CA -0.834 61.541 62.300 0.125 0.000 0.932 191 V CB 1.767 33.677 31.823 0.145 0.000 1.024 191 V HN 0.675 nan 8.190 nan 0.000 0.426 192 L N 4.311 125.570 121.223 0.059 0.000 2.309 192 L HA 0.693 5.033 4.340 0.000 0.000 0.282 192 L C -0.210 176.694 176.870 0.057 0.000 1.036 192 L CA -0.375 54.499 54.840 0.058 0.000 0.806 192 L CB 1.775 43.832 42.059 -0.004 0.000 1.220 192 L HN 0.506 nan 8.230 nan 0.000 0.429 193 V N 2.064 122.018 119.914 0.067 0.000 2.409 193 V HA 0.591 4.712 4.120 0.000 0.000 0.291 193 V C 0.049 176.176 176.094 0.056 0.000 1.020 193 V CA -0.527 61.807 62.300 0.057 0.000 0.848 193 V CB 1.634 33.493 31.823 0.060 0.000 0.990 193 V HN 0.838 nan 8.190 nan 0.000 0.430 194 S N 3.160 118.886 115.700 0.043 0.000 2.521 194 S HA 0.558 5.028 4.470 0.000 0.000 0.295 194 S C -0.006 174.609 174.600 0.026 0.000 1.098 194 S CA -0.362 57.861 58.200 0.038 0.000 0.999 194 S CB 1.709 64.927 63.200 0.030 0.000 1.034 194 S HN 0.765 nan 8.310 nan 0.000 0.483 195 T N 6.086 120.655 114.554 0.026 0.000 2.903 195 T HA 0.158 4.508 4.350 0.000 0.000 0.314 195 T C -1.633 173.045 174.700 -0.037 0.000 1.078 195 T CA -0.546 61.557 62.100 0.005 0.000 1.114 195 T CB 0.581 69.461 68.868 0.020 0.000 0.987 195 T HN 0.487 nan 8.240 nan 0.000 0.548 196 P HA -0.099 nan 4.420 nan 0.000 0.216 196 P C 1.635 178.820 177.300 -0.192 0.000 1.150 196 P CA 1.192 64.219 63.100 -0.121 0.000 0.843 196 P CB -0.017 31.600 31.700 -0.138 0.000 0.787 197 T N -1.379 113.062 114.554 -0.188 0.000 2.788 197 T HA -0.081 4.269 4.350 0.000 0.000 0.268 197 T C 1.865 176.477 174.700 -0.147 0.000 1.044 197 T CA 1.748 63.717 62.100 -0.219 0.000 1.139 197 T CB -1.094 67.665 68.868 -0.180 0.000 0.867 197 T HN 0.211 nan 8.240 nan 0.000 0.454 198 G N 0.938 109.699 108.800 -0.064 0.000 2.920 198 G HA2 -0.033 3.928 3.960 0.000 0.000 0.208 198 G HA3 -0.033 3.928 3.960 0.000 0.000 0.208 198 G C 1.658 176.553 174.900 -0.007 0.000 1.159 198 G CA 0.767 45.858 45.100 -0.014 0.000 0.784 198 G HN 0.586 nan 8.290 nan 0.000 0.535 199 S N -0.535 115.141 115.700 -0.041 0.000 2.500 199 S HA -0.088 4.383 4.470 0.000 0.000 0.239 199 S C 1.995 176.620 174.600 0.042 0.000 0.989 199 S CA 1.826 60.027 58.200 0.003 0.000 0.951 199 S CB -0.307 62.886 63.200 -0.011 0.000 0.759 199 S HN 0.138 nan 8.310 nan 0.000 0.523 200 T N 0.720 115.226 114.554 -0.080 0.000 3.054 200 T HA 0.517 4.867 4.350 0.000 0.000 0.259 200 T C 1.265 175.961 174.700 -0.007 0.000 1.092 200 T CA 0.646 62.640 62.100 -0.176 0.000 1.121 200 T CB -0.255 68.196 68.868 -0.696 0.000 0.912 200 T HN 0.633 nan 8.240 nan 0.000 0.489 201 A N 0.073 122.930 122.820 0.062 0.000 3.893 201 A HA 0.380 4.701 4.320 0.000 0.000 0.178 201 A C 1.434 179.170 177.584 0.254 0.000 1.767 201 A CA -0.045 52.075 52.037 0.139 0.000 1.675 201 A CB -1.216 17.850 19.000 0.110 0.000 1.358 201 A HN 0.288 nan 8.150 nan 0.000 0.477 202 Y N 0.603 120.949 120.300 0.077 0.000 2.165 202 Y HA -0.156 4.394 4.550 0.001 0.000 0.286 202 Y C 2.734 178.685 175.900 0.086 0.000 1.155 202 Y CA 1.387 59.531 58.100 0.074 0.000 1.164 202 Y CB -1.019 37.463 38.460 0.037 0.000 0.978 202 Y HN 0.424 nan 8.280 nan 0.000 0.513 203 A N -0.359 122.502 122.820 0.067 0.000 1.948 203 A HA -0.280 4.040 4.320 0.000 0.000 0.220 203 A C 2.286 179.862 177.584 -0.013 0.000 1.177 203 A CA 1.851 53.866 52.037 -0.037 0.000 0.636 203 A CB -1.579 17.431 19.000 0.015 0.000 0.815 203 A HN 0.594 nan 8.150 nan 0.000 0.449 204 F N 1.218 121.141 119.950 -0.045 0.000 2.084 204 F HA -0.140 4.387 4.527 0.000 0.000 0.296 204 F C 2.578 178.339 175.800 -0.065 0.000 1.111 204 F CA 1.924 59.895 58.000 -0.048 0.000 1.224 204 F CB -0.371 38.629 39.000 -0.000 0.000 0.991 204 F HN 0.210 nan 8.300 nan 0.000 0.471 205 S N 0.658 116.503 115.700 0.242 0.000 2.380 205 S HA -0.284 4.186 4.470 0.000 0.000 0.229 205 S C 2.033 176.557 174.600 -0.126 0.000 1.043 205 S CA 1.331 59.589 58.200 0.097 0.000 1.038 205 S CB -0.977 62.346 63.200 0.205 0.000 0.872 205 S HN 0.537 nan 8.310 nan 0.000 0.456 206 A N -0.016 122.664 122.820 -0.233 0.000 2.238 206 A HA 0.508 4.828 4.320 0.000 0.000 0.208 206 A C 1.524 178.958 177.584 -0.250 0.000 1.177 206 A CA 0.793 52.663 52.037 -0.278 0.000 0.804 206 A CB -0.475 18.291 19.000 -0.391 0.000 0.823 206 A HN 0.967 nan 8.150 nan 0.000 0.482 207 G N -2.217 106.406 108.800 -0.294 0.000 2.148 207 G HA2 0.088 4.049 3.960 0.000 0.000 0.157 207 G HA3 0.088 4.049 3.960 0.000 0.000 0.157 207 G C 0.516 175.239 174.900 -0.296 0.000 1.012 207 G CA -0.064 44.848 45.100 -0.314 0.000 0.677 207 G HN 1.196 nan 8.290 nan 0.000 0.506 208 G N 0.179 108.816 108.800 -0.272 0.000 2.504 208 G HA2 0.717 4.677 3.960 0.000 0.000 0.288 208 G HA3 0.717 4.677 3.960 0.000 0.000 0.288 208 G C -1.797 173.018 174.900 -0.142 0.000 1.182 208 G CA -0.820 44.181 45.100 -0.165 0.000 0.894 208 G HN 0.214 nan 8.290 nan 0.000 0.521 209 P HA 0.253 nan 4.420 nan 0.000 0.281 209 P C -0.054 177.309 177.300 0.104 0.000 1.249 209 P CA -0.405 62.700 63.100 0.009 0.000 0.810 209 P CB 1.674 33.382 31.700 0.013 0.000 1.008 210 V N 3.436 123.470 119.914 0.200 0.000 2.488 210 V HA 0.242 4.362 4.120 0.000 0.000 0.277 210 V C -0.728 175.552 176.094 0.311 0.000 1.046 210 V CA -0.221 62.235 62.300 0.260 0.000 0.986 210 V CB -0.223 31.787 31.823 0.312 0.000 0.989 210 V HN 0.211 nan 8.190 nan 0.000 0.475 211 L N 7.694 129.017 121.223 0.166 0.000 2.325 211 L HA 0.532 4.873 4.340 0.000 0.000 0.278 211 L C 0.035 176.908 176.870 0.005 0.000 1.023 211 L CA -0.355 54.583 54.840 0.163 0.000 0.811 211 L CB 1.603 43.678 42.059 0.028 0.000 1.249 211 L HN 0.712 nan 8.230 nan 0.000 0.431 212 W N 3.930 125.066 121.300 -0.274 0.000 2.218 212 W HA 0.171 4.831 4.660 0.001 0.000 0.326 212 W C -1.370 174.834 176.519 -0.525 0.000 1.276 212 W CA -1.277 55.772 57.345 -0.494 0.000 1.210 212 W CB 1.505 30.857 29.460 -0.181 0.000 1.143 212 W HN 0.479 nan 8.180 nan 0.000 0.563 213 P HA -0.192 nan 4.420 nan 0.000 0.225 213 P C 0.910 178.040 177.300 -0.283 0.000 1.148 213 P CA 1.711 64.504 63.100 -0.510 0.000 0.779 213 P CB 0.093 31.458 31.700 -0.558 0.000 0.780 214 D N -1.254 119.057 120.400 -0.149 0.000 2.338 214 D HA -0.016 4.624 4.640 0.000 0.000 0.208 214 D C 0.992 177.259 176.300 -0.054 0.000 0.997 214 D CA -0.109 53.839 54.000 -0.088 0.000 0.880 214 D CB -0.646 40.139 40.800 -0.025 0.000 0.980 214 D HN 0.089 nan 8.370 nan 0.000 0.509 215 L N 2.280 123.488 121.223 -0.025 0.000 2.573 215 L HA -0.039 4.301 4.340 0.000 0.000 0.290 215 L C -0.256 176.592 176.870 -0.038 0.000 1.247 215 L CA 0.457 55.287 54.840 -0.017 0.000 0.876 215 L CB 0.332 42.394 42.059 0.006 0.000 1.123 215 L HN -0.049 nan 8.230 nan 0.000 0.505 216 E N 5.718 125.904 120.200 -0.024 0.000 2.102 216 E HA 0.661 5.011 4.350 0.000 0.000 0.263 216 E C -0.627 175.967 176.600 -0.009 0.000 0.894 216 E CA -0.462 55.925 56.400 -0.021 0.000 0.746 216 E CB 1.194 30.886 29.700 -0.014 0.000 1.129 216 E HN 0.794 nan 8.360 nan 0.000 0.416 217 A N 3.420 126.235 122.820 -0.008 0.000 2.557 217 A HA 0.753 5.073 4.320 0.000 0.000 0.292 217 A C -1.385 176.203 177.584 0.007 0.000 1.139 217 A CA -0.695 51.344 52.037 0.002 0.000 0.665 217 A CB 1.241 20.243 19.000 0.003 0.000 1.285 217 A HN 0.499 nan 8.150 nan 0.000 0.433 218 I N 0.360 120.939 120.570 0.015 0.000 2.545 218 I HA 0.480 4.650 4.170 0.000 0.000 0.292 218 I C -1.295 174.836 176.117 0.023 0.000 1.040 218 I CA -0.742 60.571 61.300 0.021 0.000 1.068 218 I CB 1.990 40.008 38.000 0.030 0.000 1.251 218 I HN 0.597 nan 8.210 nan 0.000 0.424 219 L N 7.931 129.167 121.223 0.021 0.000 2.329 219 L HA 0.698 5.039 4.340 0.000 0.000 0.279 219 L C -1.183 175.701 176.870 0.024 0.000 1.014 219 L CA -0.382 54.469 54.840 0.018 0.000 0.814 219 L CB 1.806 43.870 42.059 0.009 0.000 1.257 219 L HN 0.304 nan 8.230 nan 0.000 0.424 220 V N 5.554 125.484 119.914 0.026 0.000 2.487 220 V HA 0.590 4.710 4.120 0.000 0.000 0.298 220 V C -0.696 175.400 176.094 0.004 0.000 1.028 220 V CA -0.620 61.701 62.300 0.035 0.000 0.860 220 V CB 1.811 33.675 31.823 0.069 0.000 0.991 220 V HN 0.544 nan 8.190 nan 0.000 0.427 221 V N 6.850 126.757 119.914 -0.012 0.000 2.409 221 V HA 0.385 4.505 4.120 0.000 0.000 0.290 221 V C -2.546 173.519 176.094 -0.049 0.000 1.017 221 V CA -2.043 60.216 62.300 -0.068 0.000 0.841 221 V CB 1.970 33.731 31.823 -0.103 0.000 1.003 221 V HN 0.703 nan 8.190 nan 0.000 0.426 222 P HA 0.094 nan 4.420 nan 0.000 0.267 222 P C -0.442 176.808 177.300 -0.083 0.000 1.205 222 P CA 0.142 63.224 63.100 -0.030 0.000 0.765 222 P CB 0.318 31.865 31.700 -0.254 0.000 0.828 223 N N 3.473 122.167 118.700 -0.011 0.000 2.462 223 N HA 0.091 4.831 4.740 0.000 0.000 0.242 223 N C -0.560 174.938 175.510 -0.020 0.000 1.010 223 N CA -0.374 52.642 53.050 -0.057 0.000 0.939 223 N CB -0.475 37.993 38.487 -0.031 0.000 1.127 223 N HN 0.226 nan 8.380 nan 0.000 0.509 224 N N 1.494 120.157 118.700 -0.063 0.000 2.708 224 N HA -0.187 4.553 4.740 0.000 0.000 0.255 224 N C -1.272 174.236 175.510 -0.003 0.000 1.046 224 N CA 0.755 53.787 53.050 -0.029 0.000 0.715 224 N CB -1.117 37.375 38.487 0.008 0.000 0.895 224 N HN 0.632 nan 8.380 nan 0.000 0.545 225 A N 0.803 123.571 122.820 -0.086 0.000 2.347 225 A HA 0.178 4.498 4.320 0.000 0.000 0.287 225 A C 0.438 177.997 177.584 -0.041 0.000 1.199 225 A CA -0.326 51.644 52.037 -0.110 0.000 0.851 225 A CB 0.167 18.838 19.000 -0.548 0.000 1.118 225 A HN 0.454 nan 8.150 nan 0.000 0.525 226 H N 2.472 121.529 119.070 -0.021 0.000 3.330 226 H HA 0.423 4.979 4.556 0.000 0.000 0.260 226 H C 0.170 175.498 175.328 0.001 0.000 1.439 226 H CA 1.014 57.059 56.048 -0.006 0.000 1.540 226 H CB -0.195 29.587 29.762 0.032 0.000 1.698 226 H HN 0.903 nan 8.280 nan 0.000 0.516 227 A N 3.715 126.434 122.820 -0.167 0.000 2.441 227 A HA 0.082 4.402 4.320 0.000 0.000 0.295 227 A C -0.731 176.776 177.584 -0.129 0.000 0.992 227 A CA -0.692 51.272 52.037 -0.123 0.000 0.603 227 A CB 0.135 19.128 19.000 -0.011 0.000 1.385 227 A HN 0.370 nan 8.150 nan 0.000 0.470 228 L N -0.085 121.102 121.223 -0.060 0.000 2.007 228 L HA 0.211 4.551 4.340 0.000 0.000 0.205 228 L C 1.169 178.027 176.870 -0.020 0.000 1.073 228 L CA 2.015 56.830 54.840 -0.041 0.000 0.744 228 L CB -1.031 41.030 42.059 0.004 0.000 0.898 228 L HN 0.697 nan 8.230 nan 0.000 0.435 229 F N 0.554 120.437 119.950 -0.111 0.000 2.404 229 F HA 0.521 5.048 4.527 0.000 0.000 0.359 229 F C 0.773 176.444 175.800 -0.216 0.000 1.134 229 F CA -0.432 57.497 58.000 -0.118 0.000 1.160 229 F CB 0.720 39.683 39.000 -0.062 0.000 1.186 229 F HN 0.021 nan 8.300 nan 0.000 0.526 230 G N 6.458 114.897 108.800 -0.602 0.000 4.803 230 G HA2 0.150 4.111 3.960 0.000 0.000 0.266 230 G HA3 0.150 4.111 3.960 0.000 0.000 0.266 230 G C -0.219 174.238 174.900 -0.739 0.000 1.111 230 G CA -0.599 44.089 45.100 -0.687 0.000 0.874 230 G HN 0.373 nan 8.290 nan 0.000 0.555 231 R N 1.102 120.905 120.500 -1.162 0.000 2.590 231 R HA 0.176 4.516 4.340 0.000 0.000 0.274 231 R C -2.411 173.591 176.300 -0.497 0.000 1.061 231 R CA -1.590 54.061 56.100 -0.749 0.000 1.081 231 R CB 0.301 30.168 30.300 -0.721 0.000 0.984 231 R HN 0.108 nan 8.270 nan 0.000 0.448 232 P HA -0.067 nan 4.420 nan 0.000 0.263 232 P C -0.414 176.838 177.300 -0.080 0.000 1.168 232 P CA 0.887 63.896 63.100 -0.151 0.000 0.759 232 P CB 0.421 32.046 31.700 -0.124 0.000 0.782 233 M N 2.036 121.634 119.600 -0.003 0.000 2.456 233 M HA 0.468 4.948 4.480 0.000 0.000 0.324 233 M C -0.787 175.535 176.300 0.037 0.000 1.124 233 M CA -0.826 54.509 55.300 0.059 0.000 0.959 233 M CB 2.266 34.943 32.600 0.128 0.000 1.692 233 M HN -0.047 nan 8.290 nan 0.000 0.444 234 V N 0.831 120.767 119.914 0.037 0.000 2.735 234 V HA 0.738 4.858 4.120 0.000 0.000 0.310 234 V C -0.449 175.663 176.094 0.030 0.000 1.061 234 V CA -0.529 61.788 62.300 0.027 0.000 0.913 234 V CB 2.285 34.119 31.823 0.018 0.000 1.005 234 V HN 0.894 nan 8.190 nan 0.000 0.428 235 T N 1.775 116.344 114.554 0.026 0.000 2.896 235 T HA 0.530 4.881 4.350 0.000 0.000 0.297 235 T C -0.119 174.593 174.700 0.020 0.000 1.108 235 T CA -0.255 61.861 62.100 0.027 0.000 1.004 235 T CB 1.928 70.816 68.868 0.033 0.000 1.159 235 T HN 0.999 nan 8.240 nan 0.000 0.499 236 S N 2.073 117.783 115.700 0.018 0.000 2.634 236 S HA 0.378 4.848 4.470 0.000 0.000 0.261 236 S C -1.935 172.675 174.600 0.015 0.000 1.271 236 S CA -0.951 57.257 58.200 0.013 0.000 0.985 236 S CB 0.485 63.692 63.200 0.012 0.000 0.968 236 S HN 0.455 nan 8.310 nan 0.000 0.568 237 P HA 0.102 nan 4.420 nan 0.000 0.229 237 P C 0.212 177.525 177.300 0.020 0.000 1.160 237 P CA 0.742 63.852 63.100 0.016 0.000 0.777 237 P CB -0.121 31.586 31.700 0.012 0.000 0.814 238 E N -0.606 119.605 120.200 0.018 0.000 2.445 238 E HA 0.258 4.609 4.350 0.000 0.000 0.189 238 E C 0.618 177.230 176.600 0.020 0.000 1.069 238 E CA -0.201 56.210 56.400 0.018 0.000 0.871 238 E CB -0.292 29.417 29.700 0.014 0.000 0.991 238 E HN 0.176 nan 8.360 nan 0.000 0.481 239 A N 0.201 123.035 122.820 0.022 0.000 2.269 239 A HA 0.612 4.933 4.320 0.000 0.000 0.319 239 A C 0.092 177.692 177.584 0.027 0.000 1.110 239 A CA -0.496 51.555 52.037 0.023 0.000 0.847 239 A CB 0.938 19.953 19.000 0.025 0.000 1.161 239 A HN 0.060 nan 8.150 nan 0.000 0.497 240 T N 2.152 116.722 114.554 0.025 0.000 2.797 240 T HA 0.534 4.885 4.350 0.000 0.000 0.279 240 T C -0.413 174.304 174.700 0.029 0.000 0.991 240 T CA -0.146 61.971 62.100 0.027 0.000 0.979 240 T CB 0.549 69.431 68.868 0.023 0.000 0.943 240 T HN 0.387 nan 8.240 nan 0.000 0.444 241 I N 2.628 123.219 120.570 0.034 0.000 2.404 241 I HA 0.740 4.910 4.170 0.000 0.000 0.293 241 I C 0.085 176.222 176.117 0.032 0.000 0.992 241 I CA -1.150 60.172 61.300 0.037 0.000 1.149 241 I CB 0.920 38.948 38.000 0.046 0.000 1.315 241 I HN 0.682 nan 8.210 nan 0.000 0.446 242 A N 7.351 130.187 122.820 0.026 0.000 2.414 242 A HA 0.920 5.240 4.320 0.000 0.000 0.306 242 A C -0.879 176.710 177.584 0.009 0.000 1.054 242 A CA -0.488 51.559 52.037 0.017 0.000 0.724 242 A CB 1.595 20.601 19.000 0.011 0.000 1.267 242 A HN 0.621 nan 8.150 nan 0.000 0.418 243 I N 1.210 121.781 120.570 0.002 0.000 2.478 243 I HA 0.323 4.493 4.170 0.000 0.000 0.287 243 I C -0.384 175.717 176.117 -0.026 0.000 1.042 243 I CA -0.150 61.140 61.300 -0.016 0.000 1.067 243 I CB 2.237 40.235 38.000 -0.003 0.000 1.233 243 I HN 0.698 nan 8.210 nan 0.000 0.431 244 E N 5.768 125.940 120.200 -0.046 0.000 2.109 244 E HA 0.373 4.723 4.350 0.000 0.000 0.278 244 E C -0.728 175.843 176.600 -0.049 0.000 0.954 244 E CA -0.851 55.525 56.400 -0.040 0.000 0.779 244 E CB 1.219 30.895 29.700 -0.041 0.000 1.093 244 E HN 0.305 nan 8.360 nan 0.000 0.401 245 I N 3.573 124.124 120.570 -0.031 0.000 2.517 245 I HA -0.047 4.123 4.170 0.000 0.000 0.285 245 I C 0.856 176.962 176.117 -0.019 0.000 1.106 245 I CA -0.104 61.183 61.300 -0.022 0.000 1.402 245 I CB 0.254 38.250 38.000 -0.007 0.000 1.399 245 I HN 0.607 nan 8.210 nan 0.000 0.535 246 E N 5.081 125.270 120.200 -0.019 0.000 2.652 246 E HA -0.084 4.266 4.350 0.000 0.000 0.255 246 E C 1.054 177.650 176.600 -0.007 0.000 0.952 246 E CA 0.279 56.672 56.400 -0.012 0.000 0.947 246 E CB 0.758 30.457 29.700 -0.001 0.000 0.912 246 E HN 0.731 nan 8.360 nan 0.000 0.489 247 A N 4.974 127.786 122.820 -0.013 0.000 1.883 247 A HA -0.231 4.089 4.320 0.000 0.000 0.217 247 A C 1.561 179.131 177.584 -0.023 0.000 1.186 247 A CA 1.967 53.995 52.037 -0.016 0.000 0.624 247 A CB -0.259 18.731 19.000 -0.017 0.000 0.822 247 A HN 0.773 nan 8.150 nan 0.000 0.444 248 D N -0.573 119.814 120.400 -0.022 0.000 2.317 248 D HA 0.151 4.792 4.640 0.000 0.000 0.211 248 D C 1.436 177.701 176.300 -0.057 0.000 0.966 248 D CA 0.847 54.825 54.000 -0.036 0.000 0.876 248 D CB -0.318 40.469 40.800 -0.023 0.000 0.927 248 D HN 0.433 nan 8.370 nan 0.000 0.519 249 G N -0.852 107.937 108.800 -0.017 0.000 2.485 249 G HA2 0.102 4.062 3.960 0.000 0.000 0.260 249 G HA3 0.102 4.062 3.960 0.000 0.000 0.260 249 G C 0.023 174.894 174.900 -0.049 0.000 1.459 249 G CA -0.421 44.695 45.100 0.027 0.000 1.060 249 G HN 0.164 nan 8.290 nan 0.000 0.546 250 H N -0.436 118.636 119.070 0.003 0.000 2.544 250 H HA 0.209 4.765 4.556 0.000 0.000 0.342 250 H C -0.563 174.766 175.328 0.002 0.000 1.185 250 H CA -0.706 55.344 56.048 0.003 0.000 1.264 250 H CB 1.244 31.011 29.762 0.008 0.000 1.607 250 H HN 0.372 nan 8.280 nan 0.000 0.550 251 D N 0.558 121.031 120.400 0.122 0.000 2.414 251 D HA 0.257 4.897 4.640 0.000 0.000 0.242 251 D C 0.284 176.620 176.300 0.060 0.000 1.129 251 D CA 0.001 54.037 54.000 0.060 0.000 0.885 251 D CB 1.354 42.174 40.800 0.034 0.000 1.198 251 D HN 0.537 nan 8.370 nan 0.000 0.437 252 A N 2.417 125.257 122.820 0.033 0.000 2.378 252 A HA 0.789 5.110 4.320 0.000 0.000 0.293 252 A C -0.372 177.206 177.584 -0.009 0.000 1.250 252 A CA -0.528 51.525 52.037 0.027 0.000 0.915 252 A CB 0.753 19.770 19.000 0.029 0.000 1.402 252 A HN 0.553 nan 8.150 nan 0.000 0.502 253 L N -0.840 120.371 121.223 -0.019 0.000 2.409 253 L HA 0.571 4.911 4.340 0.000 0.000 0.262 253 L C -1.241 175.545 176.870 -0.139 0.000 0.992 253 L CA -0.805 53.956 54.840 -0.132 0.000 0.817 253 L CB 2.169 44.140 42.059 -0.147 0.000 1.350 253 L HN 0.429 nan 8.230 nan 0.000 0.411 254 V N 1.774 121.526 119.914 -0.270 0.000 2.628 254 V HA 0.540 4.660 4.120 0.000 0.000 0.306 254 V C -1.131 174.725 176.094 -0.397 0.000 1.045 254 V CA -0.393 61.802 62.300 -0.175 0.000 0.905 254 V CB 2.177 33.947 31.823 -0.089 0.000 0.997 254 V HN 0.396 nan 8.190 nan 0.000 0.436 255 F N 2.619 122.568 119.950 -0.001 0.000 2.493 255 F HA 0.489 5.017 4.527 0.000 0.000 0.329 255 F C 0.092 175.865 175.800 -0.046 0.000 1.126 255 F CA -0.492 57.491 58.000 -0.029 0.000 0.937 255 F CB 1.544 40.525 39.000 -0.032 0.000 1.146 255 F HN 0.312 nan 8.300 nan 0.000 0.442 256 C N 3.219 122.556 119.300 0.062 0.000 2.273 256 C HA 0.318 4.779 4.460 0.000 0.000 0.328 256 C C -0.048 174.895 174.990 -0.078 0.000 1.275 256 C CA -0.894 58.088 59.018 -0.060 0.000 1.704 256 C CB -0.047 27.559 27.740 -0.223 0.000 2.326 256 C HN 0.938 nan 8.230 nan 0.000 0.517 257 D N 2.028 122.395 120.400 -0.055 0.000 2.911 257 D HA -0.170 4.471 4.640 0.000 0.000 0.227 257 D C 1.235 177.519 176.300 -0.026 0.000 1.164 257 D CA 1.976 55.945 54.000 -0.050 0.000 0.782 257 D CB -1.349 39.377 40.800 -0.124 0.000 1.094 257 D HN 1.350 nan 8.370 nan 0.000 0.425 258 G N -0.092 108.703 108.800 -0.009 0.000 2.233 258 G HA2 -0.423 3.537 3.960 0.000 0.000 0.270 258 G HA3 -0.423 3.537 3.960 0.000 0.000 0.270 258 G C 1.024 175.911 174.900 -0.022 0.000 1.011 258 G CA 1.402 46.460 45.100 -0.070 0.000 0.762 258 G HN 0.719 nan 8.290 nan 0.000 0.511 259 R N -1.871 118.651 120.500 0.037 0.000 2.716 259 R HA 0.277 4.617 4.340 0.000 0.000 0.186 259 R C 0.815 177.157 176.300 0.069 0.000 0.830 259 R CA -0.350 55.777 56.100 0.045 0.000 1.059 259 R CB 0.504 30.807 30.300 0.005 0.000 1.531 259 R HN 0.288 nan 8.270 nan 0.000 0.633 260 R N 1.913 122.422 120.500 0.016 0.000 2.346 260 R HA 0.295 4.635 4.340 0.000 0.000 0.311 260 R C -0.889 175.397 176.300 -0.025 0.000 0.983 260 R CA -0.518 55.575 56.100 -0.011 0.000 0.880 260 R CB 1.839 32.091 30.300 -0.080 0.000 1.100 260 R HN 0.200 nan 8.270 nan 0.000 0.453 261 E N 4.453 124.606 120.200 -0.078 0.000 2.183 261 E HA 0.355 4.706 4.350 0.000 0.000 0.271 261 E C -0.985 175.486 176.600 -0.215 0.000 0.919 261 E CA -0.624 55.600 56.400 -0.293 0.000 0.781 261 E CB 1.287 30.795 29.700 -0.320 0.000 1.140 261 E HN 0.430 nan 8.360 nan 0.000 0.402 262 M N 4.202 123.648 119.600 -0.255 0.000 2.393 262 M HA 0.276 4.756 4.480 0.000 0.000 0.316 262 M C -0.815 175.380 176.300 -0.174 0.000 1.087 262 M CA -1.127 54.079 55.300 -0.157 0.000 0.937 262 M CB 2.019 34.557 32.600 -0.103 0.000 1.668 262 M HN 0.453 nan 8.290 nan 0.000 0.438 263 L N 5.416 126.571 121.223 -0.113 0.000 2.407 263 L HA 0.302 4.642 4.340 0.000 0.000 0.282 263 L C -0.789 176.046 176.870 -0.058 0.000 1.110 263 L CA -0.109 54.679 54.840 -0.086 0.000 0.863 263 L CB 0.140 42.167 42.059 -0.053 0.000 1.207 263 L HN 0.591 nan 8.230 nan 0.000 0.454 264 I N 7.990 128.527 120.570 -0.055 0.000 2.337 264 I HA 0.274 4.444 4.170 0.000 0.000 0.291 264 I C -2.045 174.064 176.117 -0.014 0.000 1.046 264 I CA -2.341 58.940 61.300 -0.030 0.000 1.324 264 I CB 0.683 38.669 38.000 -0.024 0.000 1.409 264 I HN 0.344 nan 8.210 nan 0.000 0.494 265 P HA 0.231 nan 4.420 nan 0.000 0.277 265 P C -0.425 176.874 177.300 -0.002 0.000 1.240 265 P CA -0.583 62.514 63.100 -0.005 0.000 0.798 265 P CB 0.783 32.478 31.700 -0.008 0.000 0.979 266 A N 2.053 124.873 122.820 0.000 0.000 2.522 266 A HA 0.447 4.767 4.320 0.000 0.000 0.256 266 A C 1.418 178.997 177.584 -0.008 0.000 1.086 266 A CA 0.886 52.923 52.037 -0.001 0.000 0.763 266 A CB -1.617 17.377 19.000 -0.010 0.000 1.024 266 A HN 0.860 nan 8.150 nan 0.000 0.502 267 G N 1.798 110.593 108.800 -0.008 0.000 2.201 267 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 267 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 267 G C 0.741 175.635 174.900 -0.011 0.000 0.994 267 G CA 0.704 45.797 45.100 -0.012 0.000 0.644 267 G HN 1.802 nan 8.290 nan 0.000 0.508 268 S N -0.403 115.292 115.700 -0.009 0.000 2.549 268 S HA 0.751 5.221 4.470 0.000 0.000 0.260 268 S C 0.336 174.931 174.600 -0.009 0.000 1.217 268 S CA 0.528 58.723 58.200 -0.008 0.000 1.001 268 S CB 1.388 64.584 63.200 -0.007 0.000 1.059 268 S HN 1.160 nan 8.310 nan 0.000 0.537 269 R N -0.861 119.635 120.500 -0.006 0.000 2.536 269 R HA 0.511 4.851 4.340 0.000 0.000 0.269 269 R C -2.237 174.063 176.300 0.001 0.000 1.113 269 R CA -0.511 55.586 56.100 -0.005 0.000 0.948 269 R CB 1.004 31.301 30.300 -0.004 0.000 1.237 269 R HN 0.721 nan 8.270 nan 0.000 0.441 270 L N 3.843 125.068 121.223 0.003 0.000 2.343 270 L HA 0.489 4.830 4.340 0.000 0.000 0.278 270 L C -0.967 175.913 176.870 0.017 0.000 0.996 270 L CA -0.630 54.216 54.840 0.011 0.000 0.831 270 L CB 2.000 44.066 42.059 0.012 0.000 1.232 270 L HN 0.771 nan 8.230 nan 0.000 0.413 271 E N 3.141 123.354 120.200 0.022 0.000 2.171 271 E HA 0.480 4.830 4.350 0.000 0.000 0.271 271 E C -1.197 175.425 176.600 0.036 0.000 0.916 271 E CA -0.538 55.877 56.400 0.027 0.000 0.774 271 E CB 3.097 32.812 29.700 0.024 0.000 1.128 271 E HN 0.189 nan 8.360 nan 0.000 0.403 272 V N 3.021 122.959 119.914 0.040 0.000 2.495 272 V HA 0.562 4.682 4.120 0.000 0.000 0.298 272 V C -0.282 175.841 176.094 0.049 0.000 1.031 272 V CA -0.344 61.986 62.300 0.049 0.000 0.871 272 V CB 1.814 33.668 31.823 0.052 0.000 0.988 272 V HN 0.914 nan 8.190 nan 0.000 0.432 273 T N 1.838 116.425 114.554 0.056 0.000 2.864 273 T HA 0.607 4.957 4.350 0.000 0.000 0.299 273 T C -0.469 174.268 174.700 0.061 0.000 1.166 273 T CA -1.045 61.085 62.100 0.051 0.000 1.007 273 T CB 1.601 70.495 68.868 0.044 0.000 1.219 273 T HN 0.689 nan 8.240 nan 0.000 0.506 274 R N 0.140 120.672 120.500 0.053 0.000 2.522 274 R HA 0.426 4.766 4.340 0.000 0.000 0.284 274 R C -0.134 176.203 176.300 0.063 0.000 1.032 274 R CA -0.341 55.794 56.100 0.058 0.000 1.049 274 R CB -0.345 29.981 30.300 0.043 0.000 0.956 274 R HN 0.792 nan 8.270 nan 0.000 0.422 275 C N 3.770 123.117 119.300 0.079 0.000 2.520 275 C HA 0.279 4.739 4.460 0.000 0.000 0.376 275 C C 1.565 176.586 174.990 0.051 0.000 1.268 275 C CA -0.674 58.388 59.018 0.074 0.000 2.414 275 C CB 0.894 28.694 27.740 0.100 0.000 2.521 275 C HN 0.830 nan 8.230 nan 0.000 0.618 276 V N 2.420 122.354 119.914 0.034 0.000 3.506 276 V HA 0.064 4.185 4.120 0.000 0.000 0.263 276 V C 1.158 177.261 176.094 0.016 0.000 1.203 276 V CA 1.172 63.486 62.300 0.023 0.000 1.133 276 V CB -0.380 31.453 31.823 0.015 0.000 0.802 276 V HN 0.954 nan 8.190 nan 0.000 0.459 277 T N 1.921 116.479 114.554 0.008 0.000 3.145 277 T HA 0.287 4.638 4.350 0.000 0.000 0.348 277 T C 0.423 175.125 174.700 0.005 0.000 1.299 277 T CA 0.003 62.093 62.100 -0.016 0.000 1.037 277 T CB 0.406 69.234 68.868 -0.067 0.000 1.122 277 T HN 0.332 nan 8.240 nan 0.000 0.600 278 S N 1.874 117.599 115.700 0.041 0.000 2.579 278 S HA 0.256 4.726 4.470 0.000 0.000 0.275 278 S C 0.705 175.372 174.600 0.112 0.000 1.345 278 S CA -0.828 57.428 58.200 0.093 0.000 1.031 278 S CB 0.771 64.028 63.200 0.096 0.000 0.892 278 S HN 0.439 nan 8.310 nan 0.000 0.529 279 V N 3.703 123.746 119.914 0.216 0.000 2.555 279 V HA 0.111 4.231 4.120 0.000 0.000 0.286 279 V C 0.346 176.653 176.094 0.355 0.000 1.044 279 V CA -0.315 62.134 62.300 0.249 0.000 1.026 279 V CB 0.363 32.428 31.823 0.403 0.000 0.981 279 V HN 0.643 nan 8.190 nan 0.000 0.480 280 K N 4.498 125.021 120.400 0.206 0.000 2.297 280 K HA 0.245 4.565 4.320 0.000 0.000 0.286 280 K C -0.949 175.825 176.600 0.290 0.000 1.053 280 K CA -0.067 56.365 56.287 0.242 0.000 0.940 280 K CB 0.651 33.230 32.500 0.130 0.000 1.019 280 K HN 0.556 nan 8.250 nan 0.000 0.475 281 W N 0.835 122.209 121.300 0.123 0.000 2.529 281 W HA 0.414 5.075 4.660 0.001 0.000 0.321 281 W C -0.019 176.579 176.519 0.133 0.000 1.047 281 W CA -0.707 56.737 57.345 0.165 0.000 1.216 281 W CB 1.481 31.037 29.460 0.161 0.000 1.357 281 W HN 0.596 nan 8.180 nan 0.000 0.489 282 A N 5.112 128.100 122.820 0.281 0.000 2.310 282 A HA 0.570 4.890 4.320 0.000 0.000 0.300 282 A C 0.152 177.853 177.584 0.195 0.000 1.269 282 A CA -0.545 51.606 52.037 0.190 0.000 0.909 282 A CB 0.141 19.097 19.000 -0.073 0.000 1.144 282 A HN 0.592 nan 8.150 nan 0.000 0.540 283 R N 1.893 122.524 120.500 0.218 0.000 2.486 283 R HA 0.614 4.954 4.340 0.000 0.000 0.286 283 R C -0.954 175.400 176.300 0.090 0.000 0.999 283 R CA -0.529 55.667 56.100 0.160 0.000 0.993 283 R CB 1.331 31.717 30.300 0.144 0.000 1.084 283 R HN 0.606 nan 8.270 nan 0.000 0.487 284 L N 0.450 121.697 121.223 0.040 0.000 2.171 284 L HA 0.287 4.627 4.340 0.000 0.000 0.253 284 L C -0.319 176.542 176.870 -0.015 0.000 1.054 284 L CA -0.453 54.364 54.840 -0.037 0.000 0.927 284 L CB 0.993 43.011 42.059 -0.068 0.000 1.513 284 L HN 0.483 nan 8.230 nan 0.000 0.471 285 D N -0.222 120.156 120.400 -0.038 0.000 2.619 285 D HA 0.334 4.975 4.640 0.000 0.000 0.224 285 D C -0.479 175.829 176.300 0.014 0.000 1.133 285 D CA 0.165 54.166 54.000 0.002 0.000 1.017 285 D CB 0.167 40.973 40.800 0.010 0.000 1.077 285 D HN 0.522 nan 8.370 nan 0.000 0.503 286 S N -0.119 115.594 115.700 0.021 0.000 2.798 286 S HA 0.806 5.277 4.470 0.000 0.000 0.312 286 S C 0.181 174.796 174.600 0.024 0.000 1.122 286 S CA -1.136 57.076 58.200 0.020 0.000 0.949 286 S CB 1.208 64.422 63.200 0.025 0.000 1.235 286 S HN 0.256 nan 8.310 nan 0.000 0.552 287 A N 1.436 124.263 122.820 0.011 0.000 2.445 287 A HA 0.586 4.906 4.320 0.000 0.000 0.242 287 A C -2.450 175.150 177.584 0.027 0.000 1.075 287 A CA -1.081 50.958 52.037 0.004 0.000 0.777 287 A CB -1.157 17.823 19.000 -0.032 0.000 1.013 287 A HN 0.618 nan 8.150 nan 0.000 0.493 288 P HA 0.144 nan 4.420 nan 0.000 0.272 288 P C 0.656 178.005 177.300 0.082 0.000 1.240 288 P CA -0.413 62.739 63.100 0.086 0.000 0.791 288 P CB 0.289 32.048 31.700 0.099 0.000 0.978 289 F N 1.342 121.267 119.950 -0.043 0.000 2.095 289 F HA -0.248 4.279 4.527 0.000 0.000 0.298 289 F C 2.024 177.735 175.800 -0.149 0.000 1.104 289 F CA 2.274 60.174 58.000 -0.166 0.000 1.232 289 F CB -1.226 37.514 39.000 -0.434 0.000 0.987 289 F HN 0.209 nan 8.300 nan 0.000 0.475 290 T N 0.402 114.919 114.554 -0.062 0.000 2.597 290 T HA -0.279 4.071 4.350 0.000 0.000 0.267 290 T C 1.475 176.046 174.700 -0.215 0.000 1.053 290 T CA 2.012 64.070 62.100 -0.070 0.000 1.165 290 T CB -0.628 68.346 68.868 0.177 0.000 0.863 290 T HN 0.262 nan 8.240 nan 0.000 0.427 291 D N 0.368 120.681 120.400 -0.145 0.000 2.190 291 D HA -0.064 4.577 4.640 0.000 0.000 0.200 291 D C 2.382 178.547 176.300 -0.225 0.000 0.992 291 D CA 0.974 54.879 54.000 -0.159 0.000 0.854 291 D CB -0.179 40.558 40.800 -0.104 0.000 0.936 291 D HN 0.394 nan 8.370 nan 0.000 0.462 292 R N -0.186 120.137 120.500 -0.295 0.000 2.075 292 R HA 0.101 4.441 4.340 0.000 0.000 0.226 292 R C 2.449 178.463 176.300 -0.478 0.000 1.114 292 R CA 0.093 55.962 56.100 -0.386 0.000 0.972 292 R CB -0.365 29.737 30.300 -0.331 0.000 0.869 292 R HN 0.164 nan 8.270 nan 0.000 0.437 293 L N 1.106 122.040 121.223 -0.481 0.000 2.021 293 L HA -0.244 4.096 4.340 0.000 0.000 0.215 293 L C 2.188 178.963 176.870 -0.159 0.000 1.074 293 L CA 1.691 56.350 54.840 -0.301 0.000 0.760 293 L CB -0.279 41.431 42.059 -0.581 0.000 0.889 293 L HN 0.093 nan 8.230 nan 0.000 0.433 294 V N -0.633 119.174 119.914 -0.178 0.000 2.295 294 V HA -0.282 3.838 4.120 0.000 0.000 0.246 294 V C 2.689 178.704 176.094 -0.131 0.000 1.049 294 V CA 1.673 63.909 62.300 -0.107 0.000 1.024 294 V CB -0.781 30.971 31.823 -0.117 0.000 0.648 294 V HN 0.449 nan 8.190 nan 0.000 0.447 295 R N 0.091 120.468 120.500 -0.205 0.000 2.082 295 R HA -0.177 4.163 4.340 0.000 0.000 0.234 295 R C 2.535 178.659 176.300 -0.293 0.000 1.136 295 R CA 1.613 57.577 56.100 -0.226 0.000 0.935 295 R CB -0.456 29.688 30.300 -0.261 0.000 0.842 295 R HN 0.300 nan 8.270 nan 0.000 0.430 296 K N 0.074 120.188 120.400 -0.476 0.000 2.034 296 K HA -0.159 4.161 4.320 0.000 0.000 0.214 296 K C 1.773 178.039 176.600 -0.556 0.000 1.051 296 K CA 1.695 57.578 56.287 -0.674 0.000 0.931 296 K CB -0.363 31.473 32.500 -1.107 0.000 0.715 296 K HN 0.200 nan 8.250 nan 0.000 0.446 297 F N 0.801 120.670 119.950 -0.135 0.000 2.660 297 F HA 0.193 4.721 4.527 0.000 0.000 0.302 297 F C 0.342 176.103 175.800 -0.064 0.000 1.103 297 F CA -0.536 57.409 58.000 -0.091 0.000 1.340 297 F CB 0.475 39.425 39.000 -0.083 0.000 1.048 297 F HN -0.080 nan 8.300 nan 0.000 0.551 298 R N 0.123 120.645 120.500 0.037 0.000 3.516 298 R HA -0.199 4.141 4.340 0.000 0.000 0.271 298 R C -0.676 175.647 176.300 0.037 0.000 1.098 298 R CA 0.078 56.187 56.100 0.016 0.000 0.732 298 R CB -2.589 27.722 30.300 0.017 0.000 1.152 298 R HN 0.175 nan 8.270 nan 0.000 0.455 299 L N 2.004 123.255 121.223 0.046 0.000 2.499 299 L HA 0.121 4.461 4.340 0.000 0.000 0.273 299 L C -1.353 175.526 176.870 0.015 0.000 1.195 299 L CA -1.098 53.768 54.840 0.043 0.000 0.882 299 L CB -0.086 41.998 42.059 0.043 0.000 1.133 299 L HN 0.006 nan 8.230 nan 0.000 0.483 300 P HA 0.155 nan 4.420 nan 0.000 0.281 300 P C 0.097 177.403 177.300 0.010 0.000 1.286 300 P CA -0.034 63.075 63.100 0.015 0.000 0.772 300 P CB 1.116 32.829 31.700 0.021 0.000 0.862 301 V N 2.365 122.284 119.914 0.008 0.000 3.337 301 V HA 0.043 4.163 4.120 0.000 0.000 0.307 301 V C 0.564 176.693 176.094 0.057 0.000 1.505 301 V CA 0.303 62.603 62.300 0.001 0.000 1.072 301 V CB -0.043 31.745 31.823 -0.059 0.000 0.929 301 V HN 0.643 nan 8.190 nan 0.000 0.455 302 T N -1.104 113.488 114.554 0.063 0.000 2.939 302 T HA 0.405 4.756 4.350 0.000 0.000 0.319 302 T C 1.315 176.082 174.700 0.110 0.000 1.082 302 T CA 0.863 63.015 62.100 0.086 0.000 1.133 302 T CB 1.031 69.934 68.868 0.058 0.000 1.019 302 T HN 1.298 nan 8.240 nan 0.000 0.548 303 G N 0.787 109.664 108.800 0.128 0.000 2.195 303 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 303 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 303 G C -0.144 174.859 174.900 0.172 0.000 0.990 303 G CA -0.149 45.022 45.100 0.118 0.000 0.639 303 G HN 1.061 nan 8.290 nan 0.000 0.514 304 W N 3.349 124.656 121.300 0.011 0.000 2.264 304 W HA 0.577 5.237 4.660 0.001 0.000 0.331 304 W C 1.179 177.704 176.519 0.010 0.000 1.364 304 W CA -0.058 57.294 57.345 0.012 0.000 1.253 304 W CB 0.207 29.677 29.460 0.015 0.000 1.215 304 W HN 0.711 nan 8.180 nan 0.000 0.561 305 R N 0.000 120.293 120.500 -0.345 0.000 2.786 305 R HA 0.000 4.340 4.340 0.000 0.000 0.208 305 R CA 0.000 55.732 56.100 -0.613 0.000 0.921 305 R CB 0.000 29.652 30.300 -1.080 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535