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 1emm_1_A DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKRHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQSA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.796 176.870 -0.124 0.000 1.165 7 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 7 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 8 F N 0.999 120.977 119.950 0.047 0.000 2.660 8 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 8 F C 1.939 177.773 175.800 0.057 0.000 1.103 8 F CA 0.896 58.940 58.000 0.075 0.000 1.340 8 F CB -0.290 38.702 39.000 -0.014 0.000 1.048 8 F HN 0.134 nan 8.300 nan 0.000 0.551 9 T N -2.357 112.294 114.554 0.161 0.000 2.849 9 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 9 T C 1.615 176.364 174.700 0.081 0.000 1.066 9 T CA 1.139 63.291 62.100 0.087 0.000 1.130 9 T CB -0.510 68.385 68.868 0.046 0.000 0.864 9 T HN 0.315 nan 8.240 nan 0.000 0.481 10 G N 0.506 109.371 108.800 0.108 0.000 3.310 10 G HA2 0.550 4.510 3.960 -0.000 0.000 0.176 10 G HA3 0.550 4.510 3.960 -0.000 0.000 0.176 10 G C -1.026 173.969 174.900 0.159 0.000 1.307 10 G CA -0.516 44.651 45.100 0.112 0.000 0.935 10 G HN 0.273 nan 8.290 nan 0.000 0.628 11 V N 0.561 120.554 119.914 0.133 0.000 2.384 11 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 11 V C -0.501 175.666 176.094 0.122 0.000 1.020 11 V CA -0.537 61.839 62.300 0.126 0.000 0.850 11 V CB 1.306 33.176 31.823 0.078 0.000 0.987 11 V HN 0.322 nan 8.190 nan 0.000 0.436 12 V N 8.004 128.018 119.914 0.167 0.000 2.417 12 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 12 V C -2.088 174.041 176.094 0.059 0.000 1.024 12 V CA -1.888 60.520 62.300 0.180 0.000 0.861 12 V CB 2.280 34.327 31.823 0.373 0.000 0.985 12 V HN 0.729 nan 8.190 nan 0.000 0.436 13 P HA 0.323 nan 4.420 nan 0.000 0.271 13 P C -0.882 176.401 177.300 -0.028 0.000 1.216 13 P CA 0.120 63.211 63.100 -0.015 0.000 0.776 13 P CB 1.162 32.866 31.700 0.007 0.000 0.881 14 I N 2.907 123.426 120.570 -0.084 0.000 2.646 14 I HA 0.426 4.596 4.170 -0.000 0.000 0.299 14 I C -0.363 175.721 176.117 -0.055 0.000 1.036 14 I CA -1.147 60.109 61.300 -0.073 0.000 1.074 14 I CB 2.247 40.160 38.000 -0.146 0.000 1.258 14 I HN 0.149 nan 8.210 nan 0.000 0.430 15 L N 6.419 127.633 121.223 -0.016 0.000 2.438 15 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 15 L C -1.044 175.856 176.870 0.051 0.000 0.972 15 L CA -0.631 54.213 54.840 0.007 0.000 0.831 15 L CB 1.917 43.982 42.059 0.011 0.000 1.273 15 L HN 0.273 nan 8.230 nan 0.000 0.405 16 V N 3.205 123.180 119.914 0.103 0.000 2.604 16 V HA 0.854 4.974 4.120 -0.000 0.000 0.305 16 V C 0.107 176.298 176.094 0.163 0.000 1.043 16 V CA -0.428 61.970 62.300 0.164 0.000 0.888 16 V CB 1.725 33.740 31.823 0.320 0.000 0.995 16 V HN 0.883 nan 8.190 nan 0.000 0.429 17 E N 3.816 124.090 120.200 0.123 0.000 2.263 17 E HA 0.777 5.127 4.350 -0.000 0.000 0.268 17 E C -1.543 175.108 176.600 0.085 0.000 0.884 17 E CA -0.505 55.959 56.400 0.107 0.000 0.766 17 E CB 2.163 31.906 29.700 0.072 0.000 1.196 17 E HN 0.780 nan 8.360 nan 0.000 0.416 18 L N 1.442 122.719 121.223 0.091 0.000 2.370 18 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 18 L C -1.621 175.252 176.870 0.006 0.000 1.002 18 L CA -0.773 54.097 54.840 0.050 0.000 0.818 18 L CB 2.300 44.409 42.059 0.083 0.000 1.325 18 L HN 0.577 nan 8.230 nan 0.000 0.418 19 D N 3.446 123.796 120.400 -0.083 0.000 2.686 19 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 19 D C -0.571 175.531 176.300 -0.330 0.000 1.260 19 D CA -0.061 53.837 54.000 -0.171 0.000 0.910 19 D CB 2.192 42.929 40.800 -0.105 0.000 1.323 19 D HN 0.756 nan 8.370 nan 0.000 0.561 20 G N 0.499 108.881 108.800 -0.696 0.000 2.733 20 G HA2 0.579 4.539 3.960 -0.000 0.000 0.288 20 G HA3 0.579 4.539 3.960 -0.000 0.000 0.288 20 G C -1.619 172.759 174.900 -0.869 0.000 1.373 20 G CA -0.515 44.061 45.100 -0.873 0.000 0.895 20 G HN 0.304 nan 8.290 nan 0.000 0.479 21 D N -0.644 119.443 120.400 -0.522 0.000 2.891 21 D HA 0.398 5.037 4.640 -0.000 0.000 0.224 21 D C -1.529 174.725 176.300 -0.077 0.000 1.321 21 D CA -0.188 53.671 54.000 -0.234 0.000 0.929 21 D CB 2.305 43.031 40.800 -0.125 0.000 1.551 21 D HN 0.207 nan 8.370 nan 0.000 0.574 22 V N 3.932 123.868 119.914 0.036 0.000 2.443 22 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 22 V C 0.197 176.301 176.094 0.017 0.000 1.021 22 V CA -0.843 61.472 62.300 0.025 0.000 0.848 22 V CB 1.269 33.031 31.823 -0.101 0.000 0.998 22 V HN 0.692 nan 8.190 nan 0.000 0.424 23 N N 4.010 122.771 118.700 0.102 0.000 2.716 23 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 23 N C 1.203 176.871 175.510 0.264 0.000 1.033 23 N CA 1.955 55.085 53.050 0.134 0.000 0.727 23 N CB -1.061 37.454 38.487 0.046 0.000 0.950 23 N HN 1.510 nan 8.380 nan 0.000 0.541 24 G N -2.045 106.880 108.800 0.208 0.000 2.299 24 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.237 24 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.237 24 G C -0.177 174.838 174.900 0.191 0.000 1.027 24 G CA 0.268 45.476 45.100 0.180 0.000 0.619 24 G HN 0.653 nan 8.290 nan 0.000 0.513 25 H N 1.870 120.959 119.070 0.033 0.000 2.955 25 H HA 0.581 5.137 4.556 -0.000 0.000 0.290 25 H C 0.573 175.939 175.328 0.064 0.000 1.047 25 H CA 0.387 56.469 56.048 0.057 0.000 1.484 25 H CB 0.639 30.446 29.762 0.075 0.000 1.501 25 H HN 0.355 nan 8.280 nan 0.000 0.521 26 K N 3.312 123.784 120.400 0.120 0.000 2.130 26 K HA 0.515 4.834 4.320 -0.000 0.000 0.268 26 K C -0.756 175.903 176.600 0.099 0.000 0.983 26 K CA -0.554 55.726 56.287 -0.012 0.000 0.893 26 K CB 1.017 33.490 32.500 -0.045 0.000 1.066 26 K HN 0.537 nan 8.250 nan 0.000 0.450 27 F N -2.292 117.639 119.950 -0.032 0.000 2.741 27 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 27 F C -1.081 174.698 175.800 -0.035 0.000 1.153 27 F CA -0.971 57.006 58.000 -0.040 0.000 0.931 27 F CB 1.354 40.309 39.000 -0.075 0.000 1.335 27 F HN 0.280 nan 8.300 nan 0.000 0.460 28 S N 0.581 116.460 115.700 0.298 0.000 2.549 28 S HA 0.864 5.334 4.470 -0.000 0.000 0.280 28 S C -1.608 173.153 174.600 0.269 0.000 1.109 28 S CA -0.746 57.577 58.200 0.205 0.000 0.905 28 S CB 2.236 65.494 63.200 0.096 0.000 1.081 28 S HN 0.672 nan 8.310 nan 0.000 0.477 29 V N 1.920 121.984 119.914 0.250 0.000 2.733 29 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 29 V C -0.447 175.801 176.094 0.257 0.000 1.084 29 V CA -0.605 61.872 62.300 0.295 0.000 0.905 29 V CB 1.894 33.915 31.823 0.330 0.000 1.010 29 V HN 0.826 nan 8.190 nan 0.000 0.424 30 S N 3.054 118.915 115.700 0.269 0.000 2.536 30 S HA 0.952 5.422 4.470 -0.000 0.000 0.298 30 S C -0.285 174.481 174.600 0.276 0.000 1.083 30 S CA 0.164 58.495 58.200 0.219 0.000 0.995 30 S CB 1.955 65.240 63.200 0.142 0.000 1.058 30 S HN 1.371 nan 8.310 nan 0.000 0.488 31 G N 2.027 110.966 108.800 0.231 0.000 2.696 31 G HA2 0.660 4.620 3.960 -0.000 0.000 0.295 31 G HA3 0.660 4.620 3.960 -0.000 0.000 0.295 31 G C -2.088 172.761 174.900 -0.086 0.000 1.398 31 G CA -0.849 44.298 45.100 0.079 0.000 0.920 31 G HN 0.672 nan 8.290 nan 0.000 0.492 32 E N -0.664 119.393 120.200 -0.238 0.000 2.393 32 E HA 0.859 5.208 4.350 -0.000 0.000 0.273 32 E C 0.191 176.630 176.600 -0.269 0.000 0.918 32 E CA -0.488 55.802 56.400 -0.182 0.000 0.773 32 E CB 2.432 32.063 29.700 -0.115 0.000 1.275 32 E HN 1.163 nan 8.360 nan 0.000 0.451 33 G N 0.207 108.880 108.800 -0.212 0.000 2.325 33 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 33 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 33 G C -1.673 173.106 174.900 -0.202 0.000 1.274 33 G CA -0.653 44.309 45.100 -0.230 0.000 0.857 33 G HN 0.658 nan 8.290 nan 0.000 0.499 34 E N -1.424 118.638 120.200 -0.229 0.000 2.429 34 E HA 0.713 5.063 4.350 -0.000 0.000 0.276 34 E C -0.240 176.131 176.600 -0.381 0.000 0.953 34 E CA -0.991 55.261 56.400 -0.245 0.000 0.787 34 E CB 2.170 31.787 29.700 -0.138 0.000 1.307 34 E HN 1.139 nan 8.360 nan 0.000 0.458 35 G N -0.113 108.366 108.800 -0.536 0.000 2.658 35 G HA2 0.505 4.465 3.960 -0.000 0.000 0.292 35 G HA3 0.505 4.465 3.960 -0.000 0.000 0.292 35 G C -1.636 173.172 174.900 -0.153 0.000 1.320 35 G CA -0.519 44.142 45.100 -0.732 0.000 0.933 35 G HN 0.467 nan 8.290 nan 0.000 0.476 36 D N -0.433 120.034 120.400 0.111 0.000 2.330 36 D HA 0.499 5.139 4.640 -0.000 0.000 0.249 36 D C 1.069 177.570 176.300 0.333 0.000 1.306 36 D CA 0.133 54.298 54.000 0.276 0.000 0.956 36 D CB 1.255 42.197 40.800 0.237 0.000 1.261 36 D HN 0.428 nan 8.370 nan 0.000 0.544 37 A N 2.211 125.278 122.820 0.411 0.000 1.873 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 37 A C 1.990 179.602 177.584 0.047 0.000 1.193 37 A CA 2.327 54.495 52.037 0.218 0.000 0.629 37 A CB -0.899 18.181 19.000 0.134 0.000 0.826 37 A HN 0.565 nan 8.150 nan 0.000 0.447 38 T N -1.508 112.984 114.554 -0.103 0.000 2.760 38 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 38 T C 1.125 175.485 174.700 -0.567 0.000 1.047 38 T CA 2.093 63.920 62.100 -0.456 0.000 1.139 38 T CB -0.412 67.951 68.868 -0.842 0.000 0.855 38 T HN 0.648 nan 8.240 nan 0.000 0.471 39 Y N -0.648 119.726 120.300 0.124 0.000 2.500 39 Y HA 0.477 5.027 4.550 -0.000 0.000 0.246 39 Y C 1.817 177.807 175.900 0.149 0.000 1.146 39 Y CA -0.728 57.443 58.100 0.118 0.000 1.230 39 Y CB 0.037 38.566 38.460 0.115 0.000 1.214 39 Y HN 0.230 nan 8.280 nan 0.000 0.526 40 G N 0.988 109.931 108.800 0.238 0.000 2.155 40 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 40 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 40 G C 0.359 175.376 174.900 0.195 0.000 0.983 40 G CA 0.450 45.672 45.100 0.204 0.000 0.676 40 G HN 0.325 nan 8.290 nan 0.000 0.528 41 K N -0.097 120.417 120.400 0.189 0.000 2.172 41 K HA 0.730 5.050 4.320 -0.000 0.000 0.276 41 K C -0.009 176.512 176.600 -0.131 0.000 1.013 41 K CA -0.678 55.602 56.287 -0.012 0.000 0.913 41 K CB 0.477 33.024 32.500 0.079 0.000 1.055 41 K HN 0.188 nan 8.250 nan 0.000 0.461 42 L N 2.079 123.132 121.223 -0.284 0.000 2.354 42 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 42 L C -0.734 175.952 176.870 -0.308 0.000 1.005 42 L CA -0.609 54.053 54.840 -0.296 0.000 0.819 42 L CB 2.589 44.506 42.059 -0.237 0.000 1.311 42 L HN 0.664 nan 8.230 nan 0.000 0.423 43 T N 3.807 118.193 114.554 -0.280 0.000 3.186 43 T HA 0.522 4.872 4.350 -0.000 0.000 0.320 43 T C -1.225 173.312 174.700 -0.272 0.000 0.955 43 T CA -0.360 61.592 62.100 -0.247 0.000 1.030 43 T CB 0.804 69.554 68.868 -0.197 0.000 1.013 43 T HN 0.087 nan 8.240 nan 0.000 0.454 44 L N 2.668 123.705 121.223 -0.309 0.000 2.409 44 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 44 L C -0.284 176.214 176.870 -0.620 0.000 0.992 44 L CA -0.866 53.668 54.840 -0.510 0.000 0.817 44 L CB 2.336 44.017 42.059 -0.630 0.000 1.350 44 L HN 0.529 nan 8.230 nan 0.000 0.411 45 K N 2.022 121.984 120.400 -0.731 0.000 2.502 45 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 45 K C -1.779 174.442 176.600 -0.632 0.000 0.947 45 K CA -0.339 55.642 56.287 -0.510 0.000 0.834 45 K CB 1.127 33.485 32.500 -0.237 0.000 1.112 45 K HN 0.255 nan 8.250 nan 0.000 0.427 46 F N 4.829 124.714 119.950 -0.110 0.000 2.458 46 F HA 0.474 5.001 4.527 -0.000 0.000 0.336 46 F C 0.091 175.900 175.800 0.015 0.000 1.114 46 F CA -1.023 56.950 58.000 -0.046 0.000 0.987 46 F CB 1.199 40.158 39.000 -0.069 0.000 1.130 46 F HN 0.180 nan 8.300 nan 0.000 0.458 47 I N 2.613 123.385 120.570 0.336 0.000 2.406 47 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 47 I C -0.358 176.015 176.117 0.427 0.000 0.999 47 I CA -0.786 60.716 61.300 0.337 0.000 1.124 47 I CB 1.397 39.506 38.000 0.181 0.000 1.289 47 I HN 0.618 nan 8.210 nan 0.000 0.441 48 C N 6.802 126.410 119.300 0.514 0.000 2.492 48 C HA 0.166 4.626 4.460 -0.000 0.000 0.362 48 C C 1.915 177.035 174.990 0.217 0.000 1.207 48 C CA -0.136 59.083 59.018 0.335 0.000 1.626 48 C CB -1.203 26.652 27.740 0.192 0.000 2.239 48 C HN 0.951 nan 8.230 nan 0.000 0.547 49 T N 0.999 115.665 114.554 0.186 0.000 3.163 49 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 49 T C 1.103 175.863 174.700 0.100 0.000 1.156 49 T CA 1.319 63.496 62.100 0.128 0.000 1.072 49 T CB -0.512 68.422 68.868 0.111 0.000 0.937 49 T HN 0.901 nan 8.240 nan 0.000 0.528 50 T N -3.083 111.536 114.554 0.108 0.000 3.132 50 T HA 0.637 4.987 4.350 -0.000 0.000 0.274 50 T C 1.167 175.908 174.700 0.068 0.000 1.011 50 T CA 0.191 62.341 62.100 0.084 0.000 0.899 50 T CB 0.223 69.150 68.868 0.098 0.000 1.089 50 T HN 0.835 nan 8.240 nan 0.000 0.543 51 G N 1.177 110.019 108.800 0.070 0.000 2.659 51 G HA2 0.295 4.255 3.960 -0.000 0.000 0.214 51 G HA3 0.295 4.255 3.960 -0.000 0.000 0.214 51 G C -0.149 174.780 174.900 0.048 0.000 1.191 51 G CA -0.162 44.970 45.100 0.053 0.000 1.141 51 G HN 0.849 nan 8.290 nan 0.000 0.581 52 K N -0.359 120.050 120.400 0.016 0.000 2.174 52 K HA 0.794 5.114 4.320 -0.000 0.000 0.275 52 K C -0.083 176.455 176.600 -0.103 0.000 1.015 52 K CA -0.026 56.248 56.287 -0.021 0.000 0.933 52 K CB 1.311 33.796 32.500 -0.025 0.000 1.025 52 K HN 1.454 nan 8.250 nan 0.000 0.463 53 L N 4.912 125.993 121.223 -0.236 0.000 2.313 53 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 53 L C -1.123 175.523 176.870 -0.372 0.000 1.092 53 L CA -1.765 52.768 54.840 -0.512 0.000 0.831 53 L CB 1.687 43.172 42.059 -0.957 0.000 1.159 53 L HN 0.659 nan 8.230 nan 0.000 0.442 54 P HA -0.052 nan 4.420 nan 0.000 0.234 54 P C -0.202 176.938 177.300 -0.266 0.000 1.167 54 P CA 0.689 63.700 63.100 -0.149 0.000 0.763 54 P CB -0.023 31.659 31.700 -0.030 0.000 0.835 55 V N -5.306 114.289 119.914 -0.532 0.000 3.074 55 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 55 V C -3.162 172.532 176.094 -0.666 0.000 1.117 55 V CA -3.385 58.535 62.300 -0.633 0.000 1.014 55 V CB 1.392 32.899 31.823 -0.527 0.000 1.057 55 V HN -0.342 nan 8.190 nan 0.000 0.438 56 P HA 0.251 nan 4.420 nan 0.000 0.275 56 P C -0.059 177.146 177.300 -0.158 0.000 1.227 56 P CA 0.075 62.966 63.100 -0.349 0.000 0.781 56 P CB 0.497 32.038 31.700 -0.264 0.000 0.906 57 W N 3.518 124.829 121.300 0.018 0.000 2.313 57 W HA -0.162 4.498 4.660 -0.000 0.000 0.293 57 W C -0.822 175.731 176.519 0.057 0.000 1.216 57 W CA 1.066 58.451 57.345 0.067 0.000 1.223 57 W CB -1.928 27.684 29.460 0.252 0.000 1.138 57 W HN 0.572 nan 8.180 nan 0.000 0.535 58 P HA -0.118 nan 4.420 nan 0.000 0.222 58 P C 1.620 179.108 177.300 0.315 0.000 1.153 58 P CA 2.245 65.525 63.100 0.300 0.000 0.798 58 P CB -0.292 31.536 31.700 0.213 0.000 0.796 59 T N -3.552 111.094 114.554 0.154 0.000 3.113 59 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 59 T C 1.307 176.292 174.700 0.474 0.000 1.143 59 T CA 0.803 63.080 62.100 0.295 0.000 1.090 59 T CB -0.905 68.024 68.868 0.101 0.000 0.922 59 T HN 0.059 nan 8.240 nan 0.000 0.521 60 L N 0.165 121.570 121.223 0.302 0.000 2.693 60 L HA 0.289 4.629 4.340 -0.000 0.000 0.235 60 L C 2.306 179.263 176.870 0.146 0.000 1.127 60 L CA -0.205 54.763 54.840 0.214 0.000 0.914 60 L CB 0.056 42.164 42.059 0.083 0.000 1.193 60 L HN 0.090 nan 8.230 nan 0.000 0.502 61 V N 0.696 120.726 119.914 0.193 0.000 2.219 61 V HA -0.361 3.758 4.120 -0.000 0.000 0.248 61 V C 2.779 178.899 176.094 0.044 0.000 1.053 61 V CA 2.911 65.225 62.300 0.023 0.000 1.009 61 V CB -0.992 30.731 31.823 -0.166 0.000 0.636 61 V HN 0.688 nan 8.190 nan 0.000 0.445 62 T N -3.024 111.652 114.554 0.204 0.000 2.803 62 T HA -0.225 4.124 4.350 -0.000 0.000 0.269 62 T C 1.709 176.535 174.700 0.209 0.000 1.052 62 T CA 2.079 64.313 62.100 0.224 0.000 1.136 62 T CB -0.706 68.387 68.868 0.377 0.000 0.864 62 T HN 0.489 nan 8.240 nan 0.000 0.467 63 T N 1.936 116.614 114.554 0.205 0.000 2.770 63 T HA 0.253 4.603 4.350 -0.000 0.000 0.263 63 T C 0.994 175.741 174.700 0.079 0.000 1.039 63 T CA 0.452 62.643 62.100 0.152 0.000 1.142 63 T CB -0.401 68.546 68.868 0.130 0.000 0.868 63 T HN 0.308 nan 8.240 nan 0.000 0.435 69 Q N -0.114 119.602 119.800 -0.139 0.000 2.576 69 Q HA -0.186 4.154 4.340 -0.000 0.000 0.218 69 Q C 2.004 177.698 176.000 -0.511 0.000 0.983 69 Q CA 1.752 57.263 55.803 -0.487 0.000 0.920 69 Q CB -0.230 27.892 28.738 -1.027 0.000 0.973 69 Q HN 1.049 nan 8.270 nan 0.000 0.528 70 C N -1.791 117.336 119.300 -0.288 0.000 2.491 70 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 70 C C 1.465 176.073 174.990 -0.637 0.000 1.455 70 C CA -0.452 58.335 59.018 -0.385 0.000 1.758 70 C CB -1.338 26.143 27.740 -0.432 0.000 1.745 70 C HN 0.247 nan 8.230 nan 0.000 0.558 71 F N 2.559 122.438 119.950 -0.120 0.000 2.773 71 F HA 0.178 4.705 4.527 -0.000 0.000 0.304 71 F C 1.376 177.155 175.800 -0.035 0.000 1.129 71 F CA -0.058 57.911 58.000 -0.052 0.000 1.378 71 F CB -0.413 38.585 39.000 -0.004 0.000 1.095 71 F HN 0.102 nan 8.300 nan 0.000 0.565 72 S N 0.741 116.462 115.700 0.035 0.000 2.564 72 S HA 0.204 4.674 4.470 -0.000 0.000 0.278 72 S C 0.286 174.935 174.600 0.082 0.000 1.333 72 S CA -0.821 57.401 58.200 0.038 0.000 1.048 72 S CB 1.018 64.205 63.200 -0.021 0.000 0.900 72 S HN 0.336 nan 8.310 nan 0.000 0.505 73 R N 1.498 122.014 120.500 0.026 0.000 2.298 73 R HA 0.211 4.551 4.340 -0.000 0.000 0.310 73 R C -1.716 174.554 176.300 -0.049 0.000 1.068 73 R CA -0.184 55.932 56.100 0.028 0.000 0.957 73 R CB 0.195 30.511 30.300 0.027 0.000 1.003 73 R HN 0.668 nan 8.270 nan 0.000 0.454 74 Y N 5.970 126.231 120.300 -0.064 0.000 2.345 74 Y HA 0.339 4.889 4.550 -0.000 0.000 0.331 74 Y C -1.879 173.940 175.900 -0.136 0.000 0.959 74 Y CA -2.410 55.639 58.100 -0.086 0.000 1.204 74 Y CB 1.801 40.222 38.460 -0.065 0.000 1.135 74 Y HN 0.654 nan 8.280 nan 0.000 0.477 75 P HA -0.038 nan 4.420 nan 0.000 0.267 75 P C 0.598 177.763 177.300 -0.225 0.000 1.200 75 P CA 0.162 63.159 63.100 -0.172 0.000 0.772 75 P CB 0.942 32.480 31.700 -0.270 0.000 0.855 76 D N 1.319 121.654 120.400 -0.109 0.000 2.204 76 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 76 D C 1.497 177.766 176.300 -0.051 0.000 1.006 76 D CA 1.744 55.715 54.000 -0.049 0.000 0.855 76 D CB -0.511 40.298 40.800 0.015 0.000 0.946 76 D HN 0.700 nan 8.370 nan 0.000 0.448 77 H N -0.421 118.680 119.070 0.052 0.000 2.568 77 H HA 0.008 4.564 4.556 -0.000 0.000 0.281 77 H C 1.358 176.746 175.328 0.101 0.000 1.028 77 H CA 0.457 56.540 56.048 0.057 0.000 1.199 77 H CB -0.301 29.485 29.762 0.040 0.000 1.352 77 H HN 0.231 nan 8.280 nan 0.000 0.605 78 M N 0.465 119.976 119.600 -0.148 0.000 2.412 78 M HA 0.132 4.611 4.480 -0.000 0.000 0.315 78 M C 1.136 177.541 176.300 0.175 0.000 1.092 78 M CA -0.077 55.297 55.300 0.123 0.000 0.974 78 M CB 0.627 33.216 32.600 -0.018 0.000 1.437 78 M HN 0.028 nan 8.290 nan 0.000 0.524 79 K N 0.936 121.357 120.400 0.034 0.000 2.515 79 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 79 K C 1.657 178.167 176.600 -0.150 0.000 1.038 79 K CA 0.778 57.024 56.287 -0.068 0.000 0.967 79 K CB 0.009 32.473 32.500 -0.060 0.000 0.780 79 K HN 0.476 nan 8.250 nan 0.000 0.483 80 R N -0.506 119.893 120.500 -0.168 0.000 2.317 80 R HA 0.045 4.385 4.340 -0.000 0.000 0.208 80 R C 0.701 176.702 176.300 -0.498 0.000 0.914 80 R CA 0.537 56.449 56.100 -0.314 0.000 1.060 80 R CB -0.026 30.086 30.300 -0.314 0.000 1.015 80 R HN 0.272 nan 8.270 nan 0.000 0.498 81 H N -0.038 118.914 119.070 -0.197 0.000 2.586 81 H HA 0.110 4.666 4.556 -0.000 0.000 0.273 81 H C -0.342 174.771 175.328 -0.358 0.000 0.997 81 H CA -0.238 55.661 56.048 -0.249 0.000 1.177 81 H CB 0.558 30.110 29.762 -0.349 0.000 1.471 81 H HN 0.153 nan 8.280 nan 0.000 0.538 82 D N 1.164 121.264 120.400 -0.500 0.000 2.517 82 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 82 D C 1.025 177.090 176.300 -0.391 0.000 1.158 82 D CA -0.395 53.145 54.000 -0.766 0.000 0.992 82 D CB -0.427 39.815 40.800 -0.930 0.000 1.058 82 D HN 0.066 nan 8.370 nan 0.000 0.516 83 F N 3.307 122.990 119.950 -0.446 0.000 2.051 83 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 83 F C 1.395 176.971 175.800 -0.375 0.000 1.122 83 F CA 1.399 59.140 58.000 -0.432 0.000 1.201 83 F CB -0.428 38.225 39.000 -0.578 0.000 0.978 83 F HN 0.164 nan 8.300 nan 0.000 0.472 84 F N 1.321 121.065 119.950 -0.343 0.000 2.039 84 F HA -0.326 4.201 4.527 -0.000 0.000 0.296 84 F C 2.453 178.082 175.800 -0.284 0.000 1.119 84 F CA 2.412 60.218 58.000 -0.323 0.000 1.211 84 F CB -1.427 37.504 39.000 -0.115 0.000 0.956 84 F HN -0.014 nan 8.300 nan 0.000 0.496 85 K N -0.034 120.244 120.400 -0.204 0.000 2.288 85 K HA -0.059 4.260 4.320 -0.000 0.000 0.201 85 K C 2.200 178.727 176.600 -0.122 0.000 1.048 85 K CA 1.185 57.321 56.287 -0.251 0.000 0.956 85 K CB -0.344 31.885 32.500 -0.453 0.000 0.746 85 K HN 0.376 nan 8.250 nan 0.000 0.461 86 S N 1.058 116.622 115.700 -0.227 0.000 2.402 86 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 86 S C 2.149 176.650 174.600 -0.164 0.000 1.021 86 S CA 0.848 58.942 58.200 -0.176 0.000 0.974 86 S CB -0.133 62.956 63.200 -0.185 0.000 0.800 86 S HN 0.252 nan 8.310 nan 0.000 0.484 87 A N 1.126 123.774 122.820 -0.285 0.000 2.235 87 A HA 0.361 4.681 4.320 -0.000 0.000 0.208 87 A C 0.938 178.533 177.584 0.018 0.000 1.172 87 A CA 0.243 52.186 52.037 -0.156 0.000 0.786 87 A CB -0.450 18.401 19.000 -0.247 0.000 0.804 87 A HN 0.476 nan 8.150 nan 0.000 0.479 88 M N -0.056 119.595 119.600 0.085 0.000 2.291 88 M HA 0.241 4.721 4.480 -0.000 0.000 0.324 88 M C -1.590 174.780 176.300 0.117 0.000 1.148 88 M CA -2.359 53.062 55.300 0.201 0.000 1.104 88 M CB 0.090 32.975 32.600 0.474 0.000 1.483 88 M HN 0.003 nan 8.290 nan 0.000 0.467 89 P HA 0.125 nan 4.420 nan 0.000 0.261 89 P C 0.227 177.617 177.300 0.149 0.000 1.268 89 P CA 0.518 63.729 63.100 0.185 0.000 0.833 89 P CB 0.239 31.918 31.700 -0.035 0.000 1.231 90 E N 0.395 120.644 120.200 0.081 0.000 2.150 90 E HA 0.169 4.518 4.350 -0.000 0.000 0.193 90 E C 1.192 177.819 176.600 0.045 0.000 0.985 90 E CA 0.709 57.145 56.400 0.058 0.000 0.814 90 E CB -0.293 29.434 29.700 0.045 0.000 0.752 90 E HN 0.318 nan 8.360 nan 0.000 0.466 91 G N 0.449 109.272 108.800 0.038 0.000 2.526 91 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.250 91 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.250 91 G C -1.173 173.764 174.900 0.061 0.000 1.289 91 G CA -0.468 44.598 45.100 -0.056 0.000 0.947 91 G HN 0.238 nan 8.290 nan 0.000 0.517 92 Y N -3.405 116.945 120.300 0.084 0.000 2.638 92 Y HA 0.759 5.309 4.550 -0.000 0.000 0.335 92 Y C -0.323 175.665 175.900 0.147 0.000 1.155 92 Y CA -1.537 56.644 58.100 0.135 0.000 1.046 92 Y CB 1.014 39.590 38.460 0.192 0.000 1.303 92 Y HN 0.825 nan 8.280 nan 0.000 0.460 93 V N 2.361 122.536 119.914 0.435 0.000 2.435 93 V HA 0.437 4.557 4.120 -0.000 0.000 0.290 93 V C -0.593 175.722 176.094 0.369 0.000 1.030 93 V CA -0.622 61.864 62.300 0.310 0.000 0.881 93 V CB 1.321 33.260 31.823 0.193 0.000 0.983 93 V HN 0.830 nan 8.190 nan 0.000 0.445 94 Q N 3.552 123.560 119.800 0.347 0.000 2.331 94 Q HA 0.522 4.862 4.340 -0.000 0.000 0.267 94 Q C -0.898 175.226 176.000 0.207 0.000 1.006 94 Q CA -0.468 55.519 55.803 0.307 0.000 0.818 94 Q CB 1.742 30.711 28.738 0.385 0.000 1.276 94 Q HN 0.813 nan 8.270 nan 0.000 0.450 95 E N 3.031 123.332 120.200 0.170 0.000 2.277 95 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 95 E C -1.030 175.645 176.600 0.125 0.000 0.901 95 E CA -0.846 55.630 56.400 0.127 0.000 0.782 95 E CB 2.147 31.907 29.700 0.099 0.000 1.228 95 E HN 0.467 nan 8.360 nan 0.000 0.424 96 R N 0.414 120.971 120.500 0.095 0.000 2.710 96 R HA 0.470 4.809 4.340 -0.000 0.000 0.270 96 R C -1.414 174.888 176.300 0.004 0.000 1.021 96 R CA -0.776 55.371 56.100 0.078 0.000 0.889 96 R CB 2.477 32.833 30.300 0.093 0.000 1.243 96 R HN 0.413 nan 8.270 nan 0.000 0.464 97 T N 2.298 116.825 114.554 -0.046 0.000 2.965 97 T HA 0.461 4.810 4.350 -0.000 0.000 0.306 97 T C -0.249 174.197 174.700 -0.424 0.000 0.991 97 T CA -0.509 61.441 62.100 -0.250 0.000 1.001 97 T CB 0.687 69.403 68.868 -0.253 0.000 0.984 97 T HN 0.307 nan 8.240 nan 0.000 0.446 98 I N 3.621 123.852 120.570 -0.565 0.000 2.330 98 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 98 I C -0.846 174.778 176.117 -0.822 0.000 1.001 98 I CA -0.783 60.068 61.300 -0.748 0.000 1.193 98 I CB 0.833 38.343 38.000 -0.817 0.000 1.345 98 I HN 0.499 nan 8.210 nan 0.000 0.461 99 F N 6.034 125.795 119.950 -0.315 0.000 2.385 99 F HA 0.421 4.948 4.527 -0.000 0.000 0.360 99 F C -0.096 175.528 175.800 -0.293 0.000 1.122 99 F CA -0.534 57.337 58.000 -0.216 0.000 1.090 99 F CB 0.586 39.543 39.000 -0.072 0.000 1.150 99 F HN 0.217 nan 8.300 nan 0.000 0.472 100 F N 2.868 122.777 119.950 -0.069 0.000 2.420 100 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 100 F C 0.831 176.619 175.800 -0.021 0.000 1.108 100 F CA -0.802 57.168 58.000 -0.051 0.000 1.162 100 F CB 0.795 39.737 39.000 -0.098 0.000 1.118 100 F HN 0.342 nan 8.300 nan 0.000 0.510 101 K N 4.484 124.984 120.400 0.167 0.000 2.466 101 K HA -0.100 4.220 4.320 -0.000 0.000 0.278 101 K C -0.178 176.468 176.600 0.076 0.000 1.048 101 K CA 0.458 56.801 56.287 0.093 0.000 1.088 101 K CB 0.016 32.559 32.500 0.071 0.000 0.884 101 K HN 0.718 nan 8.250 nan 0.000 0.478 102 D N 2.340 122.762 120.400 0.037 0.000 2.746 102 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 102 D C -0.587 175.713 176.300 0.000 0.000 1.129 102 D CA 1.322 55.331 54.000 0.014 0.000 0.691 102 D CB -0.619 40.191 40.800 0.017 0.000 1.077 102 D HN 0.717 nan 8.370 nan 0.000 0.432 103 D N -2.256 118.129 120.400 -0.025 0.000 2.738 103 D HA 0.455 5.094 4.640 -0.000 0.000 0.308 103 D C 0.649 176.769 176.300 -0.300 0.000 1.311 103 D CA 0.286 54.215 54.000 -0.118 0.000 0.799 103 D CB 0.471 41.229 40.800 -0.071 0.000 1.332 103 D HN 0.023 nan 8.370 nan 0.000 0.441 104 G N -0.099 108.236 108.800 -0.775 0.000 2.714 104 G HA2 0.345 4.305 3.960 -0.000 0.000 0.278 104 G HA3 0.345 4.305 3.960 -0.000 0.000 0.278 104 G C -0.129 174.219 174.900 -0.920 0.000 1.288 104 G CA 0.244 44.568 45.100 -1.294 0.000 1.027 104 G HN 0.720 nan 8.290 nan 0.000 0.607 105 N N -2.858 115.475 118.700 -0.612 0.000 2.277 105 N HA 0.435 5.175 4.740 -0.000 0.000 0.286 105 N C -1.734 173.873 175.510 0.161 0.000 1.140 105 N CA -0.934 52.000 53.050 -0.194 0.000 0.799 105 N CB 1.279 39.611 38.487 -0.258 0.000 1.596 105 N HN 0.325 nan 8.380 nan 0.000 0.473 106 Y N 0.189 120.539 120.300 0.082 0.000 2.387 106 Y HA 0.530 5.080 4.550 -0.000 0.000 0.330 106 Y C -0.030 175.829 175.900 -0.069 0.000 1.133 106 Y CA -1.010 57.161 58.100 0.118 0.000 1.152 106 Y CB 1.649 40.213 38.460 0.172 0.000 1.215 106 Y HN 0.454 nan 8.280 nan 0.000 0.466 107 K N 1.860 122.339 120.400 0.131 0.000 2.579 107 K HA 0.472 4.792 4.320 -0.000 0.000 0.250 107 K C -0.737 175.882 176.600 0.032 0.000 0.952 107 K CA -0.621 55.683 56.287 0.029 0.000 0.857 107 K CB 1.770 34.278 32.500 0.013 0.000 1.123 107 K HN 0.740 nan 8.250 nan 0.000 0.433 108 T N -0.086 114.489 114.554 0.035 0.000 2.924 108 T HA 0.581 4.931 4.350 -0.000 0.000 0.291 108 T C -0.638 174.092 174.700 0.050 0.000 1.045 108 T CA -1.002 61.118 62.100 0.033 0.000 1.015 108 T CB 2.136 71.035 68.868 0.051 0.000 1.103 108 T HN 0.540 nan 8.240 nan 0.000 0.496 109 R N 0.734 121.263 120.500 0.049 0.000 2.564 109 R HA 0.704 5.044 4.340 -0.000 0.000 0.284 109 R C -1.624 174.718 176.300 0.070 0.000 1.031 109 R CA -0.602 55.538 56.100 0.067 0.000 0.904 109 R CB 1.809 32.141 30.300 0.053 0.000 1.199 109 R HN 1.067 nan 8.270 nan 0.000 0.443 110 A N 2.776 125.657 122.820 0.100 0.000 2.532 110 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 110 A C -1.498 176.148 177.584 0.104 0.000 1.143 110 A CA -0.676 51.418 52.037 0.095 0.000 0.728 110 A CB 2.103 21.172 19.000 0.116 0.000 1.317 110 A HN 0.726 nan 8.150 nan 0.000 0.414 111 E N -0.071 120.171 120.200 0.069 0.000 2.255 111 E HA 0.456 4.806 4.350 -0.000 0.000 0.256 111 E C -1.818 174.769 176.600 -0.023 0.000 0.887 111 E CA -0.410 56.016 56.400 0.043 0.000 0.782 111 E CB 1.929 31.650 29.700 0.034 0.000 1.214 111 E HN 0.723 nan 8.360 nan 0.000 0.417 112 V N 5.779 125.613 119.914 -0.134 0.000 2.313 112 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 112 V C -1.026 174.860 176.094 -0.346 0.000 1.017 112 V CA -0.159 61.979 62.300 -0.271 0.000 0.823 112 V CB 0.607 32.265 31.823 -0.275 0.000 1.010 112 V HN 0.630 nan 8.190 nan 0.000 0.443 113 K N 4.661 124.953 120.400 -0.180 0.000 2.409 113 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 113 K C -1.452 175.108 176.600 -0.067 0.000 1.036 113 K CA -0.908 55.321 56.287 -0.096 0.000 0.871 113 K CB 1.925 34.416 32.500 -0.016 0.000 1.374 113 K HN 0.382 nan 8.250 nan 0.000 0.459 114 F N 1.416 121.332 119.950 -0.056 0.000 2.404 114 F HA 0.229 4.755 4.527 -0.000 0.000 0.345 114 F C -0.129 175.647 175.800 -0.041 0.000 1.110 114 F CA -0.132 57.834 58.000 -0.057 0.000 1.130 114 F CB 1.469 40.414 39.000 -0.091 0.000 1.129 114 F HN 0.477 nan 8.300 nan 0.000 0.500 115 E N 3.238 123.564 120.200 0.208 0.000 2.489 115 E HA 0.432 4.781 4.350 -0.000 0.000 0.232 115 E C 0.622 177.291 176.600 0.114 0.000 0.990 115 E CA -0.053 56.416 56.400 0.116 0.000 0.768 115 E CB 0.885 30.622 29.700 0.063 0.000 1.270 115 E HN 0.904 nan 8.360 nan 0.000 0.423 116 G N 3.917 112.769 108.800 0.086 0.000 3.127 116 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.280 116 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.280 116 G C 0.629 175.554 174.900 0.042 0.000 1.491 116 G CA 0.453 45.575 45.100 0.037 0.000 1.029 116 G HN 0.598 nan 8.290 nan 0.000 0.582 117 D N -0.078 120.376 120.400 0.090 0.000 2.454 117 D HA 0.220 4.860 4.640 -0.000 0.000 0.214 117 D C 0.955 177.421 176.300 0.277 0.000 1.088 117 D CA 1.250 55.320 54.000 0.116 0.000 0.855 117 D CB -0.267 40.560 40.800 0.045 0.000 1.025 117 D HN 0.526 nan 8.370 nan 0.000 0.502 118 T N 2.571 117.247 114.554 0.203 0.000 2.806 118 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 118 T C -0.014 174.701 174.700 0.024 0.000 0.966 118 T CA -0.695 61.473 62.100 0.113 0.000 1.060 118 T CB 1.611 70.511 68.868 0.054 0.000 0.927 118 T HN 0.058 nan 8.240 nan 0.000 0.485 119 L N 5.706 126.828 121.223 -0.169 0.000 2.361 119 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 119 L C -0.701 176.087 176.870 -0.137 0.000 1.113 119 L CA 0.022 54.617 54.840 -0.408 0.000 0.849 119 L CB 0.258 42.130 42.059 -0.312 0.000 1.155 119 L HN 0.386 nan 8.230 nan 0.000 0.452 120 V N 5.618 125.462 119.914 -0.117 0.000 2.513 120 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 120 V C -0.053 176.021 176.094 -0.033 0.000 1.035 120 V CA -0.839 61.437 62.300 -0.039 0.000 0.889 120 V CB 1.956 33.771 31.823 -0.012 0.000 0.988 120 V HN 0.821 nan 8.190 nan 0.000 0.440 121 N N 4.099 122.806 118.700 0.012 0.000 2.573 121 N HA 0.393 5.133 4.740 -0.000 0.000 0.262 121 N C -0.759 174.780 175.510 0.048 0.000 1.029 121 N CA -0.611 52.457 53.050 0.030 0.000 0.882 121 N CB 1.006 39.534 38.487 0.069 0.000 1.204 121 N HN 0.607 nan 8.380 nan 0.000 0.519 122 R N 3.217 123.738 120.500 0.036 0.000 2.338 122 R HA 0.601 4.941 4.340 -0.000 0.000 0.317 122 R C -0.326 175.999 176.300 0.041 0.000 0.968 122 R CA -0.541 55.582 56.100 0.039 0.000 0.849 122 R CB 1.240 31.557 30.300 0.028 0.000 1.128 122 R HN 0.455 nan 8.270 nan 0.000 0.448 123 I N 0.859 121.452 120.570 0.039 0.000 2.892 123 I HA 0.501 4.671 4.170 -0.000 0.000 0.306 123 I C 0.022 176.138 176.117 -0.001 0.000 1.078 123 I CA -0.762 60.557 61.300 0.031 0.000 1.032 123 I CB 2.281 40.304 38.000 0.039 0.000 1.229 123 I HN 0.657 nan 8.210 nan 0.000 0.435 124 E N 4.759 124.952 120.200 -0.013 0.000 2.241 124 E HA 0.705 5.055 4.350 -0.000 0.000 0.263 124 E C -1.681 174.881 176.600 -0.064 0.000 0.882 124 E CA -0.634 55.736 56.400 -0.050 0.000 0.769 124 E CB 2.064 31.745 29.700 -0.032 0.000 1.185 124 E HN 0.683 nan 8.360 nan 0.000 0.415 125 L N 1.561 122.707 121.223 -0.128 0.000 2.346 125 L HA 0.828 5.168 4.340 -0.000 0.000 0.276 125 L C -0.452 176.318 176.870 -0.166 0.000 1.006 125 L CA -0.696 54.053 54.840 -0.152 0.000 0.817 125 L CB 1.671 43.593 42.059 -0.229 0.000 1.272 125 L HN 0.581 nan 8.230 nan 0.000 0.421 126 K N 3.633 123.983 120.400 -0.083 0.000 2.513 126 K HA 0.734 5.053 4.320 -0.000 0.000 0.251 126 K C -1.371 175.286 176.600 0.094 0.000 0.939 126 K CA -0.569 55.703 56.287 -0.024 0.000 0.793 126 K CB 2.079 34.578 32.500 -0.002 0.000 1.241 126 K HN 0.808 nan 8.250 nan 0.000 0.431 127 G N 4.352 113.269 108.800 0.195 0.000 2.638 127 G HA2 0.699 4.659 3.960 -0.000 0.000 0.302 127 G HA3 0.699 4.659 3.960 -0.000 0.000 0.302 127 G C -0.964 174.223 174.900 0.478 0.000 1.365 127 G CA -0.872 44.545 45.100 0.528 0.000 0.987 127 G HN 0.708 nan 8.290 nan 0.000 0.495 128 I N -2.078 118.752 120.570 0.433 0.000 3.279 128 I HA 0.763 4.933 4.170 -0.000 0.000 0.315 128 I C -0.436 175.733 176.117 0.086 0.000 1.187 128 I CA -1.022 60.440 61.300 0.270 0.000 0.953 128 I CB 2.420 40.499 38.000 0.131 0.000 1.279 128 I HN 0.513 nan 8.210 nan 0.000 0.465 129 D N 0.054 120.492 120.400 0.064 0.000 3.076 129 D HA -0.193 4.447 4.640 -0.000 0.000 0.218 129 D C -0.705 175.516 176.300 -0.132 0.000 1.156 129 D CA 1.286 55.256 54.000 -0.050 0.000 0.921 129 D CB -1.402 39.339 40.800 -0.098 0.000 1.113 129 D HN 0.427 nan 8.370 nan 0.000 0.418 130 F N 0.748 120.692 119.950 -0.009 0.000 2.382 130 F HA 0.362 4.889 4.527 -0.000 0.000 0.331 130 F C 1.506 177.278 175.800 -0.046 0.000 1.121 130 F CA -0.057 57.911 58.000 -0.054 0.000 1.183 130 F CB 0.734 39.672 39.000 -0.103 0.000 1.207 130 F HN -0.363 nan 8.300 nan 0.000 0.555 131 K N 1.770 122.243 120.400 0.122 0.000 2.098 131 K HA 0.173 4.492 4.320 -0.000 0.000 0.258 131 K C 0.813 177.446 176.600 0.056 0.000 0.973 131 K CA -0.685 55.641 56.287 0.065 0.000 0.898 131 K CB 1.119 33.639 32.500 0.033 0.000 1.057 131 K HN 0.568 nan 8.250 nan 0.000 0.447 132 E N 1.595 121.819 120.200 0.041 0.000 2.299 132 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 132 E C 0.365 176.981 176.600 0.026 0.000 0.998 132 E CA 1.042 57.461 56.400 0.031 0.000 0.851 132 E CB -0.027 29.697 29.700 0.040 0.000 0.795 132 E HN 0.729 nan 8.360 nan 0.000 0.492 133 D N 1.252 121.667 120.400 0.025 0.000 2.339 133 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 133 D C 0.720 177.030 176.300 0.017 0.000 1.050 133 D CA -0.043 53.969 54.000 0.020 0.000 0.856 133 D CB 0.054 40.865 40.800 0.018 0.000 0.922 133 D HN 0.065 nan 8.370 nan 0.000 0.518 134 G N 0.511 109.321 108.800 0.017 0.000 2.507 134 G HA2 0.034 3.993 3.960 -0.000 0.000 0.271 134 G HA3 0.034 3.993 3.960 -0.000 0.000 0.271 134 G C 0.874 175.768 174.900 -0.011 0.000 1.189 134 G CA -0.550 44.555 45.100 0.009 0.000 0.859 134 G HN -0.063 nan 8.290 nan 0.000 0.542 135 N N 0.417 119.106 118.700 -0.019 0.000 2.205 135 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 135 N C 2.105 177.549 175.510 -0.110 0.000 1.015 135 N CA 0.875 53.902 53.050 -0.038 0.000 0.862 135 N CB -0.020 38.455 38.487 -0.020 0.000 0.986 135 N HN 0.400 nan 8.380 nan 0.000 0.429 136 I N 1.380 121.850 120.570 -0.166 0.000 2.133 136 I HA -0.182 3.987 4.170 -0.000 0.000 0.238 136 I C 2.320 178.234 176.117 -0.338 0.000 1.074 136 I CA 1.003 62.110 61.300 -0.321 0.000 1.342 136 I CB -0.396 37.356 38.000 -0.413 0.000 1.053 136 I HN 0.050 nan 8.210 nan 0.000 0.404 137 L N -0.344 120.754 121.223 -0.209 0.000 2.240 137 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 137 L C 1.960 178.839 176.870 0.015 0.000 1.106 137 L CA 0.851 55.599 54.840 -0.152 0.000 0.793 137 L CB -0.816 41.175 42.059 -0.114 0.000 0.927 137 L HN 0.362 nan 8.230 nan 0.000 0.446 138 G N -2.111 106.691 108.800 0.002 0.000 3.279 138 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.230 138 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.230 138 G C 0.395 175.358 174.900 0.105 0.000 1.230 138 G CA -0.353 44.780 45.100 0.054 0.000 0.891 138 G HN 0.506 nan 8.290 nan 0.000 0.518 139 H N -0.142 118.883 119.070 -0.075 0.000 2.379 139 H HA -0.150 4.406 4.556 -0.000 0.000 0.326 139 H C 0.865 176.174 175.328 -0.032 0.000 1.005 139 H CA 1.082 57.091 56.048 -0.065 0.000 1.114 139 H CB -0.409 29.318 29.762 -0.059 0.000 1.505 139 H HN 0.487 nan 8.280 nan 0.000 0.391 140 K N 0.498 120.926 120.400 0.046 0.000 2.469 140 K HA 0.117 4.436 4.320 -0.000 0.000 0.201 140 K C -0.002 176.619 176.600 0.035 0.000 1.028 140 K CA -0.073 56.238 56.287 0.040 0.000 1.170 140 K CB 0.527 33.043 32.500 0.026 0.000 0.874 140 K HN 0.013 nan 8.250 nan 0.000 0.507 141 L N 1.343 122.581 121.223 0.025 0.000 2.295 141 L HA 0.203 4.543 4.340 -0.000 0.000 0.285 141 L C 0.347 177.273 176.870 0.094 0.000 1.035 141 L CA -0.253 54.608 54.840 0.035 0.000 0.806 141 L CB 1.350 43.387 42.059 -0.038 0.000 1.214 141 L HN 0.009 nan 8.230 nan 0.000 0.426 142 E N 0.892 121.157 120.200 0.109 0.000 2.392 142 E HA -0.030 4.319 4.350 -0.000 0.000 0.256 142 E C -1.081 175.651 176.600 0.221 0.000 1.145 142 E CA -0.097 56.392 56.400 0.149 0.000 0.929 142 E CB 0.566 30.338 29.700 0.119 0.000 0.998 142 E HN 0.426 nan 8.360 nan 0.000 0.442 143 Y N 4.002 124.359 120.300 0.094 0.000 2.817 143 Y HA 0.153 4.703 4.550 -0.000 0.000 0.339 143 Y C -0.906 175.066 175.900 0.119 0.000 1.281 143 Y CA -0.346 57.824 58.100 0.115 0.000 1.564 143 Y CB -0.671 37.847 38.460 0.098 0.000 1.628 143 Y HN 0.441 nan 8.280 nan 0.000 0.489 144 N N 0.774 119.513 118.700 0.066 0.000 2.927 144 N HA 0.329 5.069 4.740 -0.000 0.000 0.248 144 N C -2.392 173.200 175.510 0.136 0.000 1.443 144 N CA -0.957 52.128 53.050 0.058 0.000 0.870 144 N CB 1.142 39.682 38.487 0.087 0.000 1.444 144 N HN 0.121 nan 8.380 nan 0.000 0.519 145 Y N -0.518 119.793 120.300 0.019 0.000 2.534 145 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 145 Y C -0.770 175.160 175.900 0.051 0.000 1.031 145 Y CA -0.702 57.444 58.100 0.076 0.000 1.022 145 Y CB 1.962 40.461 38.460 0.065 0.000 1.292 145 Y HN 0.561 nan 8.280 nan 0.000 0.459 146 N N 0.725 119.462 118.700 0.060 0.000 2.502 146 N HA 0.382 5.122 4.740 -0.000 0.000 0.280 146 N C -1.134 174.277 175.510 -0.166 0.000 1.223 146 N CA -0.543 52.453 53.050 -0.090 0.000 0.966 146 N CB 1.640 39.980 38.487 -0.245 0.000 1.203 146 N HN 0.432 nan 8.380 nan 0.000 0.565 147 S N -0.481 115.027 115.700 -0.321 0.000 2.554 147 S HA 0.410 4.880 4.470 -0.000 0.000 0.278 147 S C -0.839 173.425 174.600 -0.559 0.000 1.242 147 S CA -0.402 57.649 58.200 -0.248 0.000 1.051 147 S CB 0.329 63.465 63.200 -0.105 0.000 0.986 147 S HN 0.438 nan 8.310 nan 0.000 0.502 148 H N 0.617 119.694 119.070 0.012 0.000 2.985 148 H HA 0.406 4.962 4.556 -0.000 0.000 0.360 148 H C -0.926 174.345 175.328 -0.095 0.000 1.221 148 H CA -0.832 55.202 56.048 -0.024 0.000 1.121 148 H CB 1.080 30.837 29.762 -0.008 0.000 1.854 148 H HN 0.524 nan 8.280 nan 0.000 0.551 149 N N 0.414 119.122 118.700 0.013 0.000 2.444 149 N HA 0.351 5.090 4.740 -0.000 0.000 0.262 149 N C -1.247 173.998 175.510 -0.441 0.000 0.974 149 N CA -0.468 52.453 53.050 -0.216 0.000 0.933 149 N CB 1.662 39.919 38.487 -0.383 0.000 1.137 149 N HN 0.104 nan 8.380 nan 0.000 0.498 150 V N 3.765 123.386 119.914 -0.487 0.000 2.408 150 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 150 V C -0.632 175.178 176.094 -0.473 0.000 1.047 150 V CA -0.285 61.690 62.300 -0.541 0.000 0.937 150 V CB -0.335 31.105 31.823 -0.639 0.000 0.999 150 V HN 0.552 nan 8.190 nan 0.000 0.472 151 Y N 5.685 126.023 120.300 0.063 0.000 2.383 151 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 151 Y C 0.386 176.325 175.900 0.065 0.000 0.986 151 Y CA -0.411 57.733 58.100 0.074 0.000 1.175 151 Y CB 0.756 39.256 38.460 0.067 0.000 1.152 151 Y HN 0.440 nan 8.280 nan 0.000 0.511 152 I N 5.084 125.712 120.570 0.096 0.000 2.441 152 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 152 I C -0.401 175.794 176.117 0.130 0.000 0.994 152 I CA -0.668 60.675 61.300 0.071 0.000 1.144 152 I CB 1.573 39.538 38.000 -0.058 0.000 1.314 152 I HN 0.499 nan 8.210 nan 0.000 0.445 153 M N 3.959 123.619 119.600 0.100 0.000 2.575 153 M HA 0.621 5.101 4.480 -0.000 0.000 0.284 153 M C -0.780 175.529 176.300 0.016 0.000 1.253 153 M CA -0.667 54.686 55.300 0.088 0.000 0.861 153 M CB 2.380 35.025 32.600 0.075 0.000 1.733 153 M HN 0.590 nan 8.290 nan 0.000 0.462 154 A N 0.840 123.663 122.820 0.005 0.000 2.328 154 A HA 0.367 4.687 4.320 -0.000 0.000 0.284 154 A C -0.715 176.832 177.584 -0.061 0.000 1.160 154 A CA -0.264 51.736 52.037 -0.062 0.000 0.818 154 A CB 0.176 19.154 19.000 -0.037 0.000 1.087 154 A HN 0.784 nan 8.150 nan 0.000 0.504 155 D N 2.478 122.814 120.400 -0.107 0.000 2.499 155 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 155 D C 0.878 177.138 176.300 -0.067 0.000 1.124 155 D CA -0.279 53.679 54.000 -0.071 0.000 0.938 155 D CB 0.821 41.575 40.800 -0.077 0.000 1.014 155 D HN 0.450 nan 8.370 nan 0.000 0.517 156 K N 1.753 122.129 120.400 -0.040 0.000 2.001 156 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 156 K C 1.913 178.500 176.600 -0.021 0.000 1.050 156 K CA 1.549 57.819 56.287 -0.029 0.000 0.934 156 K CB 0.080 32.572 32.500 -0.014 0.000 0.718 156 K HN 0.335 nan 8.250 nan 0.000 0.443 157 Q N 0.022 119.813 119.800 -0.014 0.000 1.998 157 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 157 Q C 2.337 178.333 176.000 -0.007 0.000 1.002 157 Q CA 2.738 58.536 55.803 -0.007 0.000 0.858 157 Q CB -0.977 27.759 28.738 -0.003 0.000 0.932 157 Q HN 0.477 nan 8.270 nan 0.000 0.416 158 K N 1.193 121.585 120.400 -0.013 0.000 2.442 158 K HA -0.130 4.189 4.320 -0.000 0.000 0.198 158 K C 0.841 177.433 176.600 -0.013 0.000 1.044 158 K CA 1.112 57.392 56.287 -0.010 0.000 0.948 158 K CB -0.908 31.583 32.500 -0.014 0.000 0.762 158 K HN 0.588 nan 8.250 nan 0.000 0.472 159 N N -2.023 116.661 118.700 -0.027 0.000 2.783 159 N HA -0.119 4.621 4.740 -0.000 0.000 0.247 159 N C 0.169 175.638 175.510 -0.069 0.000 1.089 159 N CA 1.143 54.183 53.050 -0.018 0.000 0.690 159 N CB -1.351 37.154 38.487 0.030 0.000 0.991 159 N HN 0.883 nan 8.380 nan 0.000 0.552 160 G N -0.874 107.804 108.800 -0.202 0.000 2.896 160 G HA2 0.735 4.694 3.960 -0.000 0.000 0.247 160 G HA3 0.735 4.694 3.960 -0.000 0.000 0.247 160 G C -0.869 173.673 174.900 -0.596 0.000 1.187 160 G CA -0.267 44.529 45.100 -0.507 0.000 0.837 160 G HN 0.610 nan 8.290 nan 0.000 0.559 161 I N -2.523 117.661 120.570 -0.644 0.000 2.865 161 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 161 I C -1.355 174.653 176.117 -0.180 0.000 1.140 161 I CA -1.120 59.932 61.300 -0.414 0.000 1.021 161 I CB 2.683 40.365 38.000 -0.531 0.000 1.233 161 I HN 0.212 nan 8.210 nan 0.000 0.427 162 K N 3.840 124.199 120.400 -0.069 0.000 2.307 162 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 162 K C -1.315 175.331 176.600 0.077 0.000 0.973 162 K CA -0.693 55.607 56.287 0.021 0.000 0.846 162 K CB 2.473 34.996 32.500 0.039 0.000 1.100 162 K HN 0.511 nan 8.250 nan 0.000 0.438 163 V N 2.465 122.459 119.914 0.134 0.000 2.628 163 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 163 V C -0.632 175.604 176.094 0.237 0.000 1.045 163 V CA -1.021 61.407 62.300 0.214 0.000 0.905 163 V CB 1.747 33.737 31.823 0.279 0.000 0.997 163 V HN 0.895 nan 8.190 nan 0.000 0.436 164 N N 2.712 121.596 118.700 0.306 0.000 2.367 164 N HA 0.777 5.517 4.740 -0.000 0.000 0.278 164 N C -1.224 174.518 175.510 0.386 0.000 1.117 164 N CA -0.545 52.610 53.050 0.176 0.000 0.867 164 N CB 2.342 40.858 38.487 0.048 0.000 1.649 164 N HN 0.680 nan 8.380 nan 0.000 0.479 165 F N -1.082 118.857 119.950 -0.019 0.000 2.799 165 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 165 F C -1.749 173.996 175.800 -0.092 0.000 1.155 165 F CA -1.037 56.962 58.000 -0.002 0.000 0.916 165 F CB 0.978 39.965 39.000 -0.022 0.000 1.294 165 F HN 0.321 nan 8.300 nan 0.000 0.447 166 K N 2.113 122.534 120.400 0.036 0.000 2.292 166 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 166 K C -1.212 175.323 176.600 -0.108 0.000 0.940 166 K CA -0.818 55.421 56.287 -0.081 0.000 0.811 166 K CB 1.946 34.421 32.500 -0.042 0.000 1.120 166 K HN 0.494 nan 8.250 nan 0.000 0.428 167 I N 2.919 123.332 120.570 -0.263 0.000 2.488 167 I HA 0.318 4.488 4.170 -0.000 0.000 0.299 167 I C 0.063 175.919 176.117 -0.434 0.000 0.984 167 I CA -0.686 60.264 61.300 -0.584 0.000 1.250 167 I CB 1.571 39.253 38.000 -0.530 0.000 1.389 167 I HN 0.503 nan 8.210 nan 0.000 0.488 168 R N 4.974 125.319 120.500 -0.259 0.000 2.275 168 R HA 0.367 4.707 4.340 -0.000 0.000 0.326 168 R C -0.863 175.326 176.300 -0.184 0.000 0.973 168 R CA -0.668 55.372 56.100 -0.100 0.000 0.854 168 R CB 0.954 31.314 30.300 0.101 0.000 1.156 168 R HN 0.479 nan 8.270 nan 0.000 0.487 169 H N 2.076 121.138 119.070 -0.013 0.000 2.552 169 H HA 0.159 4.715 4.556 -0.000 0.000 0.311 169 H C -0.242 175.089 175.328 0.005 0.000 1.071 169 H CA -0.536 55.492 56.048 -0.033 0.000 1.307 169 H CB 1.049 30.832 29.762 0.036 0.000 1.416 169 H HN 0.467 nan 8.280 nan 0.000 0.464 170 N N 3.989 122.761 118.700 0.119 0.000 2.420 170 N HA 0.046 4.786 4.740 -0.000 0.000 0.262 170 N C 0.090 175.653 175.510 0.089 0.000 1.144 170 N CA -0.551 52.550 53.050 0.086 0.000 0.952 170 N CB 0.873 39.397 38.487 0.062 0.000 1.081 170 N HN 0.310 nan 8.380 nan 0.000 0.480 171 I N 2.237 122.854 120.570 0.078 0.000 2.638 171 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 171 I C 1.955 178.106 176.117 0.058 0.000 1.088 171 I CA -0.062 61.277 61.300 0.064 0.000 1.397 171 I CB 0.747 38.780 38.000 0.055 0.000 1.414 171 I HN 0.682 nan 8.210 nan 0.000 0.566 172 E N 3.313 123.547 120.200 0.056 0.000 2.463 172 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 172 E C 0.248 176.873 176.600 0.042 0.000 1.045 172 E CA 0.823 57.255 56.400 0.053 0.000 0.872 172 E CB -0.112 29.621 29.700 0.055 0.000 0.797 172 E HN 0.725 nan 8.360 nan 0.000 0.538 173 D N -0.163 120.260 120.400 0.038 0.000 2.722 173 D HA 0.111 4.751 4.640 -0.000 0.000 0.239 173 D C 1.003 177.321 176.300 0.031 0.000 1.249 173 D CA 0.145 54.164 54.000 0.032 0.000 0.830 173 D CB 0.343 41.160 40.800 0.028 0.000 1.025 173 D HN 0.296 nan 8.370 nan 0.000 0.486 174 G N 1.190 110.010 108.800 0.034 0.000 2.270 174 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.268 174 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.268 174 G C 0.652 175.571 174.900 0.032 0.000 0.982 174 G CA 0.921 46.040 45.100 0.031 0.000 0.628 174 G HN 0.726 nan 8.290 nan 0.000 0.544 175 S N -1.208 114.513 115.700 0.035 0.000 2.641 175 S HA 0.697 5.167 4.470 -0.000 0.000 0.261 175 S C -0.045 174.582 174.600 0.046 0.000 1.257 175 S CA -0.101 58.121 58.200 0.036 0.000 0.983 175 S CB 2.344 65.565 63.200 0.034 0.000 0.990 175 S HN 0.988 nan 8.310 nan 0.000 0.572 176 V N 1.735 121.678 119.914 0.049 0.000 2.443 176 V HA 0.398 4.517 4.120 -0.000 0.000 0.293 176 V C -0.632 175.510 176.094 0.079 0.000 1.021 176 V CA -0.540 61.796 62.300 0.061 0.000 0.848 176 V CB 1.412 33.261 31.823 0.042 0.000 0.998 176 V HN 0.929 nan 8.190 nan 0.000 0.424 177 Q N 4.913 124.789 119.800 0.126 0.000 2.349 177 Q HA 0.495 4.835 4.340 -0.000 0.000 0.254 177 Q C -1.007 175.103 176.000 0.182 0.000 0.980 177 Q CA 0.084 55.996 55.803 0.182 0.000 0.924 177 Q CB 0.939 29.828 28.738 0.250 0.000 1.209 177 Q HN 0.699 nan 8.270 nan 0.000 0.445 178 L N 2.828 124.123 121.223 0.120 0.000 2.371 178 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 178 L C -0.204 176.698 176.870 0.053 0.000 1.124 178 L CA -0.775 54.089 54.840 0.041 0.000 0.816 178 L CB 1.163 43.232 42.059 0.016 0.000 1.129 178 L HN 0.754 nan 8.230 nan 0.000 0.448 179 A N 2.543 125.303 122.820 -0.101 0.000 2.409 179 A HA 0.319 4.639 4.320 -0.000 0.000 0.300 179 A C -0.829 176.630 177.584 -0.209 0.000 1.273 179 A CA -0.667 51.190 52.037 -0.300 0.000 0.774 179 A CB 0.418 19.173 19.000 -0.409 0.000 1.144 179 A HN 0.620 nan 8.150 nan 0.000 0.472 180 D N 1.811 122.096 120.400 -0.191 0.000 2.339 180 D HA 0.230 4.870 4.640 -0.000 0.000 0.256 180 D C -0.623 175.515 176.300 -0.270 0.000 1.214 180 D CA 0.849 54.763 54.000 -0.142 0.000 0.877 180 D CB 0.412 41.249 40.800 0.063 0.000 1.111 180 D HN 0.571 nan 8.370 nan 0.000 0.478 181 H N 2.047 120.754 119.070 -0.605 0.000 2.504 181 H HA 0.252 4.808 4.556 -0.000 0.000 0.322 181 H C -0.756 174.173 175.328 -0.665 0.000 1.055 181 H CA -0.355 55.292 56.048 -0.669 0.000 1.231 181 H CB 0.597 29.609 29.762 -1.249 0.000 1.417 181 H HN 0.297 nan 8.280 nan 0.000 0.472 182 Y N 2.074 122.329 120.300 -0.076 0.000 2.464 182 Y HA 0.228 4.778 4.550 -0.000 0.000 0.326 182 Y C 0.128 176.043 175.900 0.025 0.000 0.969 182 Y CA -0.552 57.556 58.100 0.013 0.000 1.270 182 Y CB 1.140 39.650 38.460 0.083 0.000 1.103 182 Y HN 0.543 nan 8.280 nan 0.000 0.491 183 Q N 3.235 123.135 119.800 0.167 0.000 2.309 183 Q HA 0.477 4.817 4.340 -0.000 0.000 0.264 183 Q C -1.381 174.713 176.000 0.156 0.000 1.008 183 Q CA -0.886 55.025 55.803 0.180 0.000 0.853 183 Q CB 1.986 30.872 28.738 0.247 0.000 1.314 183 Q HN 0.722 nan 8.270 nan 0.000 0.448 184 Q N 3.008 122.890 119.800 0.136 0.000 2.285 184 Q HA 0.419 4.759 4.340 -0.000 0.000 0.269 184 Q C -1.808 174.246 176.000 0.090 0.000 1.030 184 Q CA -0.548 55.309 55.803 0.089 0.000 0.788 184 Q CB 1.580 30.365 28.738 0.078 0.000 1.266 184 Q HN 0.733 nan 8.270 nan 0.000 0.438 185 N N 1.499 120.207 118.700 0.014 0.000 2.346 185 N HA 0.486 5.226 4.740 -0.000 0.000 0.289 185 N C -1.597 173.913 175.510 -0.001 0.000 1.027 185 N CA -0.417 52.660 53.050 0.045 0.000 0.864 185 N CB 2.202 40.699 38.487 0.017 0.000 1.370 185 N HN 0.569 nan 8.380 nan 0.000 0.481 186 T N -0.812 113.852 114.554 0.184 0.000 2.861 186 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 186 T C -2.970 171.945 174.700 0.358 0.000 1.003 186 T CA -2.256 59.967 62.100 0.206 0.000 0.977 186 T CB 2.157 71.101 68.868 0.127 0.000 0.996 186 T HN 0.105 nan 8.240 nan 0.000 0.448 187 P HA 0.272 nan 4.420 nan 0.000 0.271 187 P C 0.529 177.948 177.300 0.199 0.000 1.233 187 P CA -0.508 62.769 63.100 0.295 0.000 0.789 187 P CB 1.033 32.869 31.700 0.227 0.000 0.951 188 I N -0.889 119.775 120.570 0.157 0.000 3.462 188 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 188 I C 1.455 177.619 176.117 0.079 0.000 1.236 188 I CA 0.512 61.878 61.300 0.109 0.000 1.418 188 I CB -0.184 37.869 38.000 0.087 0.000 1.102 188 I HN 0.387 nan 8.210 nan 0.000 0.441 189 G N 0.330 109.176 108.800 0.076 0.000 2.491 189 G HA2 0.184 4.144 3.960 -0.000 0.000 0.327 189 G HA3 0.184 4.144 3.960 -0.000 0.000 0.327 189 G C 0.097 175.031 174.900 0.056 0.000 1.189 189 G CA -0.283 44.850 45.100 0.055 0.000 0.956 189 G HN 0.081 nan 8.290 nan 0.000 0.491 190 D N 0.118 120.543 120.400 0.042 0.000 2.333 190 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 190 D C 1.648 177.969 176.300 0.035 0.000 0.984 190 D CA 0.363 54.386 54.000 0.039 0.000 0.873 190 D CB 0.342 41.160 40.800 0.030 0.000 0.935 190 D HN 0.421 nan 8.370 nan 0.000 0.521 191 G N 2.796 111.615 108.800 0.031 0.000 2.664 191 G HA2 0.205 4.165 3.960 -0.000 0.000 0.242 191 G HA3 0.205 4.165 3.960 -0.000 0.000 0.242 191 G C -1.908 173.010 174.900 0.030 0.000 1.225 191 G CA -0.643 44.471 45.100 0.024 0.000 0.849 191 G HN -0.016 nan 8.290 nan 0.000 0.581 192 P HA 0.347 nan 4.420 nan 0.000 0.272 192 P C -0.874 176.441 177.300 0.026 0.000 1.230 192 P CA -0.225 62.889 63.100 0.023 0.000 0.788 192 P CB 1.674 33.380 31.700 0.009 0.000 0.949 193 V N 2.408 122.349 119.914 0.044 0.000 3.012 193 V HA 0.226 4.346 4.120 -0.000 0.000 0.307 193 V C -0.145 175.987 176.094 0.064 0.000 1.166 193 V CA -1.130 61.202 62.300 0.054 0.000 0.974 193 V CB 2.350 34.257 31.823 0.140 0.000 1.040 193 V HN 0.383 nan 8.190 nan 0.000 0.428 194 L N 5.157 126.397 121.223 0.028 0.000 2.500 194 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 194 L C -0.791 176.118 176.870 0.065 0.000 1.149 194 L CA -0.094 54.744 54.840 -0.003 0.000 0.897 194 L CB 0.354 42.359 42.059 -0.090 0.000 1.178 194 L HN 0.368 nan 8.230 nan 0.000 0.473 195 L N 7.583 128.809 121.223 0.005 0.000 2.264 195 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 195 L C -1.639 175.210 176.870 -0.035 0.000 1.044 195 L CA -1.299 53.526 54.840 -0.025 0.000 0.807 195 L CB 0.900 42.935 42.059 -0.041 0.000 1.192 195 L HN 0.379 nan 8.230 nan 0.000 0.425 196 P HA 0.265 nan 4.420 nan 0.000 0.281 196 P C -1.015 176.393 177.300 0.179 0.000 1.281 196 P CA -0.664 62.487 63.100 0.085 0.000 0.811 196 P CB 1.224 33.023 31.700 0.166 0.000 1.154 197 D N 0.102 120.729 120.400 0.378 0.000 2.312 197 D HA 0.194 4.834 4.640 -0.000 0.000 0.248 197 D C 0.081 176.531 176.300 0.251 0.000 1.086 197 D CA -0.042 54.111 54.000 0.255 0.000 0.948 197 D CB 0.062 41.010 40.800 0.247 0.000 1.162 197 D HN 0.191 nan 8.370 nan 0.000 0.446 198 N N 1.891 120.717 118.700 0.211 0.000 2.412 198 N HA 0.084 4.823 4.740 -0.000 0.000 0.258 198 N C -0.028 175.681 175.510 0.332 0.000 1.236 198 N CA 0.542 53.749 53.050 0.261 0.000 0.882 198 N CB 0.157 38.753 38.487 0.182 0.000 1.066 198 N HN 0.450 nan 8.380 nan 0.000 0.465 199 H N -0.657 118.497 119.070 0.141 0.000 2.883 199 H HA 0.425 4.981 4.556 -0.000 0.000 0.277 199 H C -1.405 174.035 175.328 0.186 0.000 1.451 199 H CA -0.885 55.231 56.048 0.113 0.000 1.157 199 H CB 0.549 30.289 29.762 -0.036 0.000 1.851 199 H HN 0.499 nan 8.280 nan 0.000 0.566 200 Y N -0.410 119.751 120.300 -0.232 0.000 2.571 200 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 200 Y C -1.787 173.874 175.900 -0.398 0.000 1.076 200 Y CA -1.448 56.385 58.100 -0.444 0.000 1.029 200 Y CB 1.296 39.402 38.460 -0.590 0.000 1.308 200 Y HN 0.551 nan 8.280 nan 0.000 0.461 201 L N 2.848 123.852 121.223 -0.365 0.000 2.307 201 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 201 L C 0.071 176.817 176.870 -0.207 0.000 1.051 201 L CA -0.873 53.759 54.840 -0.347 0.000 0.804 201 L CB 1.876 43.769 42.059 -0.276 0.000 1.197 201 L HN 0.825 nan 8.230 nan 0.000 0.431 202 S N 1.855 117.445 115.700 -0.183 0.000 2.461 202 S HA 0.411 4.881 4.470 -0.000 0.000 0.322 202 S C -0.122 174.445 174.600 -0.057 0.000 1.063 202 S CA -0.644 57.527 58.200 -0.047 0.000 1.120 202 S CB 0.350 63.548 63.200 -0.004 0.000 0.968 202 S HN 0.686 nan 8.310 nan 0.000 0.467 203 T N 2.771 117.295 114.554 -0.050 0.000 2.925 203 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 203 T C -0.625 174.099 174.700 0.041 0.000 1.021 203 T CA -0.736 61.353 62.100 -0.020 0.000 1.042 203 T CB 1.337 70.163 68.868 -0.071 0.000 1.037 203 T HN 0.620 nan 8.240 nan 0.000 0.481 204 Q N 0.984 120.832 119.800 0.080 0.000 2.397 204 Q HA 0.670 5.010 4.340 -0.000 0.000 0.275 204 Q C -1.324 174.728 176.000 0.087 0.000 1.090 204 Q CA -1.026 54.845 55.803 0.114 0.000 0.809 204 Q CB 2.696 31.541 28.738 0.178 0.000 1.362 204 Q HN 0.822 nan 8.270 nan 0.000 0.431 205 S N 0.603 116.356 115.700 0.087 0.000 2.546 205 S HA 0.786 5.256 4.470 -0.000 0.000 0.272 205 S C -1.497 173.123 174.600 0.034 0.000 1.140 205 S CA -0.826 57.362 58.200 -0.020 0.000 0.920 205 S CB 1.832 64.901 63.200 -0.218 0.000 1.083 205 S HN 0.652 nan 8.310 nan 0.000 0.476 206 A N 3.216 126.023 122.820 -0.022 0.000 2.335 206 A HA 0.750 5.070 4.320 -0.000 0.000 0.304 206 A C -0.760 176.780 177.584 -0.074 0.000 1.118 206 A CA -0.652 51.382 52.037 -0.004 0.000 0.757 206 A CB 0.476 19.497 19.000 0.036 0.000 1.188 206 A HN 0.778 nan 8.150 nan 0.000 0.460 207 L N 2.456 123.601 121.223 -0.131 0.000 2.334 207 L HA 0.721 5.060 4.340 -0.000 0.000 0.277 207 L C 0.711 177.540 176.870 -0.069 0.000 1.075 207 L CA -0.253 54.424 54.840 -0.271 0.000 0.804 207 L CB 1.503 43.076 42.059 -0.810 0.000 1.174 207 L HN 0.899 nan 8.230 nan 0.000 0.438 208 S N 1.418 117.155 115.700 0.062 0.000 2.688 208 S HA 0.727 5.197 4.470 -0.000 0.000 0.275 208 S C -1.006 173.650 174.600 0.094 0.000 1.175 208 S CA -1.044 57.255 58.200 0.165 0.000 0.818 208 S CB 2.428 65.660 63.200 0.054 0.000 1.157 208 S HN 0.426 nan 8.310 nan 0.000 0.482 209 K N 0.152 120.562 120.400 0.016 0.000 2.313 209 K HA 0.707 5.027 4.320 -0.000 0.000 0.235 209 K C -1.650 174.978 176.600 0.047 0.000 1.035 209 K CA -0.640 55.597 56.287 -0.084 0.000 0.868 209 K CB 1.041 33.495 32.500 -0.076 0.000 1.232 209 K HN 0.682 nan 8.250 nan 0.000 0.459 210 D N 0.980 121.532 120.400 0.253 0.000 2.425 210 D HA 0.273 4.912 4.640 -0.000 0.000 0.240 210 D C -1.813 174.566 176.300 0.132 0.000 1.080 210 D CA -2.294 51.831 54.000 0.208 0.000 0.836 210 D CB 1.433 42.385 40.800 0.254 0.000 1.125 210 D HN 0.143 nan 8.370 nan 0.000 0.525 211 P HA -0.137 nan 4.420 nan 0.000 0.216 211 P C 0.808 178.111 177.300 0.005 0.000 1.150 211 P CA 1.196 64.314 63.100 0.029 0.000 0.837 211 P CB -0.041 31.669 31.700 0.017 0.000 0.786 212 N N -0.242 118.453 118.700 -0.008 0.000 2.383 212 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 212 N C 0.586 176.053 175.510 -0.071 0.000 1.141 212 N CA 0.060 53.091 53.050 -0.031 0.000 0.851 212 N CB -0.374 38.098 38.487 -0.026 0.000 0.976 212 N HN 0.218 nan 8.380 nan 0.000 0.465 213 E N 0.436 120.566 120.200 -0.117 0.000 2.151 213 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 213 E C 0.342 176.797 176.600 -0.242 0.000 0.936 213 E CA -0.588 55.650 56.400 -0.271 0.000 0.777 213 E CB 1.258 30.584 29.700 -0.622 0.000 1.108 213 E HN 0.150 nan 8.360 nan 0.000 0.401 214 K N 3.408 123.702 120.400 -0.176 0.000 2.335 214 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 214 K C 0.200 176.758 176.600 -0.070 0.000 1.058 214 K CA 0.087 56.319 56.287 -0.092 0.000 0.988 214 K CB 0.230 32.699 32.500 -0.052 0.000 0.880 214 K HN 0.356 nan 8.250 nan 0.000 0.513 215 R N 2.157 122.595 120.500 -0.105 0.000 2.594 215 R HA 0.048 4.388 4.340 -0.000 0.000 0.272 215 R C -0.023 176.312 176.300 0.058 0.000 1.074 215 R CA -0.415 55.674 56.100 -0.019 0.000 1.105 215 R CB 0.270 30.562 30.300 -0.014 0.000 1.008 215 R HN -0.003 nan 8.270 nan 0.000 0.472 216 D N 2.354 122.870 120.400 0.192 0.000 2.493 216 D HA -0.046 4.593 4.640 -0.000 0.000 0.240 216 D C -0.326 176.325 176.300 0.585 0.000 1.142 216 D CA 0.942 55.170 54.000 0.381 0.000 0.872 216 D CB 0.427 41.429 40.800 0.336 0.000 1.173 216 D HN 0.578 nan 8.370 nan 0.000 0.467 217 H N 1.075 120.297 119.070 0.252 0.000 2.883 217 H HA 0.482 5.038 4.556 -0.000 0.000 0.277 217 H C -1.613 173.194 175.328 -0.868 0.000 1.451 217 H CA -1.124 54.828 56.048 -0.161 0.000 1.157 217 H CB 0.426 30.134 29.762 -0.091 0.000 1.851 217 H HN 0.445 nan 8.280 nan 0.000 0.566 218 M N 1.551 120.432 119.600 -1.199 0.000 2.322 218 M HA 0.562 5.042 4.480 -0.000 0.000 0.286 218 M C -2.072 173.987 176.300 -0.401 0.000 1.111 218 M CA -0.771 53.996 55.300 -0.887 0.000 0.941 218 M CB 2.303 34.310 32.600 -0.989 0.000 1.671 218 M HN 0.342 nan 8.290 nan 0.000 0.470 219 V N 5.047 124.805 119.914 -0.260 0.000 2.394 219 V HA 0.574 4.693 4.120 -0.000 0.000 0.282 219 V C -0.886 175.138 176.094 -0.116 0.000 1.031 219 V CA -0.680 61.520 62.300 -0.166 0.000 0.881 219 V CB 1.476 33.228 31.823 -0.118 0.000 0.982 219 V HN 0.788 nan 8.190 nan 0.000 0.451 220 L N 6.443 127.605 121.223 -0.101 0.000 2.346 220 L HA 0.777 5.117 4.340 -0.000 0.000 0.276 220 L C -1.072 175.714 176.870 -0.141 0.000 1.006 220 L CA -0.357 54.434 54.840 -0.081 0.000 0.817 220 L CB 1.680 43.776 42.059 0.062 0.000 1.272 220 L HN 0.615 nan 8.230 nan 0.000 0.421 221 L N 4.150 125.274 121.223 -0.165 0.000 2.356 221 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 221 L C -0.999 175.683 176.870 -0.314 0.000 0.996 221 L CA 0.125 54.814 54.840 -0.250 0.000 0.822 221 L CB 1.696 43.636 42.059 -0.199 0.000 1.256 221 L HN 0.812 nan 8.230 nan 0.000 0.413 222 E N 3.249 123.169 120.200 -0.467 0.000 2.314 222 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 222 E C -1.911 174.326 176.600 -0.604 0.000 0.884 222 E CA -0.582 55.574 56.400 -0.407 0.000 0.753 222 E CB 1.722 31.283 29.700 -0.232 0.000 1.213 222 E HN 0.474 nan 8.360 nan 0.000 0.432 223 F N 2.226 122.158 119.950 -0.030 0.000 2.536 223 F HA 0.442 4.969 4.527 -0.000 0.000 0.322 223 F C -0.758 175.022 175.800 -0.034 0.000 1.144 223 F CA -0.747 57.243 58.000 -0.016 0.000 0.924 223 F CB 1.705 40.698 39.000 -0.012 0.000 1.181 223 F HN 0.088 nan 8.300 nan 0.000 0.438 224 V N 1.654 121.640 119.914 0.120 0.000 2.588 224 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 224 V C -0.510 175.574 176.094 -0.018 0.000 1.042 224 V CA -0.839 61.470 62.300 0.014 0.000 0.877 224 V CB 2.057 33.854 31.823 -0.043 0.000 0.996 224 V HN 0.794 nan 8.190 nan 0.000 0.425 225 T N 0.892 115.390 114.554 -0.094 0.000 2.952 225 T HA 0.842 5.191 4.350 -0.000 0.000 0.305 225 T C -0.288 174.222 174.700 -0.316 0.000 1.064 225 T CA -0.340 61.662 62.100 -0.163 0.000 1.008 225 T CB 1.847 70.653 68.868 -0.103 0.000 1.078 225 T HN 1.171 nan 8.240 nan 0.000 0.459 226 A N 1.868 124.393 122.820 -0.491 0.000 2.351 226 A HA 0.940 5.260 4.320 -0.000 0.000 0.257 226 A C 0.497 177.793 177.584 -0.480 0.000 1.087 226 A CA -0.087 51.569 52.037 -0.634 0.000 0.798 226 A CB -0.032 18.259 19.000 -1.181 0.000 1.033 226 A HN 1.965 nan 8.150 nan 0.000 0.488 227 A N -0.908 121.566 122.820 -0.576 0.000 2.540 227 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 227 A C 0.394 177.661 177.584 -0.529 0.000 1.083 227 A CA 0.060 51.785 52.037 -0.521 0.000 0.650 227 A CB 0.008 18.644 19.000 -0.606 0.000 1.292 227 A HN 2.672 nan 8.150 nan 0.000 0.435 228 G N -1.150 107.552 108.800 -0.163 0.000 2.138 228 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.193 228 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.193 228 G C -0.145 174.807 174.900 0.087 0.000 0.998 228 G CA 0.352 45.530 45.100 0.130 0.000 0.668 228 G HN 1.269 nan 8.290 nan 0.000 0.516 229 I N 0.000 120.588 120.570 0.029 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 229 I CB 0.000 37.909 38.000 -0.152 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494