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 3e16_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QPR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 T N 2.972 117.530 114.554 0.005 0.000 2.829 17 T HA 0.611 4.960 4.350 -0.001 0.000 0.282 17 T C 0.943 175.643 174.700 0.000 0.000 0.990 17 T CA 0.967 63.074 62.100 0.011 0.000 1.028 17 T CB 1.257 70.138 68.868 0.021 0.000 0.951 17 T HN 1.289 nan 8.240 nan 0.000 0.460 18 G N 2.721 111.522 108.800 0.002 0.000 2.153 18 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.252 18 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.252 18 G C 0.550 175.447 174.900 -0.004 0.000 0.994 18 G CA 0.344 45.444 45.100 0.001 0.000 0.698 18 G HN 1.143 nan 8.290 nan 0.000 0.521 19 G N -0.646 108.147 108.800 -0.011 0.000 2.695 19 G HA2 0.878 4.837 3.960 -0.001 0.000 0.213 19 G HA3 0.878 4.837 3.960 -0.001 0.000 0.213 19 G C 0.272 175.170 174.900 -0.004 0.000 1.406 19 G CA 0.699 45.789 45.100 -0.017 0.000 1.049 19 G HN 1.738 nan 8.290 nan 0.000 0.573 20 S N -2.026 113.672 115.700 -0.003 0.000 2.618 20 S HA 0.626 5.095 4.470 -0.001 0.000 0.277 20 S C -0.616 173.995 174.600 0.018 0.000 1.138 20 S CA -0.577 57.633 58.200 0.016 0.000 0.844 20 S CB 1.569 64.788 63.200 0.031 0.000 1.127 20 S HN 0.536 nan 8.310 nan 0.000 0.474 21 S N 1.480 117.205 115.700 0.042 0.000 2.510 21 S HA 0.563 5.032 4.470 -0.001 0.000 0.279 21 S C 0.774 175.446 174.600 0.120 0.000 1.284 21 S CA -0.198 58.050 58.200 0.079 0.000 1.059 21 S CB 0.174 63.438 63.200 0.107 0.000 0.901 21 S HN 1.063 nan 8.310 nan 0.000 0.491 22 A N 3.769 126.690 122.820 0.168 0.000 2.346 22 A HA 0.468 4.787 4.320 -0.001 0.000 0.255 22 A C 0.148 177.789 177.584 0.095 0.000 1.113 22 A CA -0.446 51.703 52.037 0.188 0.000 0.798 22 A CB 0.144 19.320 19.000 0.294 0.000 1.073 22 A HN 0.616 nan 8.150 nan 0.000 0.502 23 V N 0.422 120.280 119.914 -0.094 0.000 2.617 23 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 23 V C 0.989 176.796 176.094 -0.479 0.000 1.048 23 V CA -0.262 61.863 62.300 -0.292 0.000 0.964 23 V CB 1.144 32.860 31.823 -0.179 0.000 1.004 23 V HN 1.212 nan 8.190 nan 0.000 0.466 24 A N 3.296 125.686 122.820 -0.716 0.000 2.584 24 A HA 0.435 4.754 4.320 -0.001 0.000 0.239 24 A C 1.547 179.088 177.584 -0.072 0.000 1.043 24 A CA 0.836 52.634 52.037 -0.397 0.000 0.756 24 A CB -0.819 18.052 19.000 -0.214 0.000 0.963 24 A HN 2.269 nan 8.150 nan 0.000 0.511 25 G N 1.208 110.029 108.800 0.034 0.000 2.176 25 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.253 25 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.253 25 G C 0.947 175.631 174.900 -0.359 0.000 0.979 25 G CA 0.930 45.980 45.100 -0.083 0.000 0.641 25 G HN 0.987 nan 8.290 nan 0.000 0.530 26 Q N -1.206 118.320 119.800 -0.456 0.000 2.172 26 Q HA 0.060 4.399 4.340 -0.001 0.000 0.200 26 Q C 0.607 175.765 176.000 -1.404 0.000 0.964 26 Q CA 1.086 56.372 55.803 -0.863 0.000 0.855 26 Q CB 0.020 28.256 28.738 -0.836 0.000 0.918 26 Q HN 0.717 nan 8.270 nan 0.000 0.444 27 W N 0.506 121.407 121.300 -0.664 0.000 1.950 27 W HA 0.337 5.002 4.660 0.009 0.000 0.289 27 W C -1.979 173.913 176.519 -1.045 0.000 0.883 27 W CA -1.514 55.153 57.345 -1.131 0.000 2.031 27 W CB 1.248 30.235 29.460 -0.789 0.000 2.266 27 W HN 0.113 nan 8.180 nan 0.000 0.400 28 P HA -0.125 nan 4.420 nan 0.000 0.237 28 P C 0.770 178.026 177.300 -0.074 0.000 1.178 28 P CA 1.086 63.996 63.100 -0.316 0.000 0.766 28 P CB -0.029 31.529 31.700 -0.237 0.000 0.876 29 W N -0.401 120.938 121.300 0.064 0.000 3.003 29 W HA 0.303 4.957 4.660 -0.010 0.000 0.257 29 W C 0.732 177.323 176.519 0.120 0.000 1.308 29 W CA -0.469 56.921 57.345 0.075 0.000 1.529 29 W CB -1.381 28.111 29.460 0.053 0.000 1.115 29 W HN -0.133 nan 8.180 nan 0.000 0.659 30 Q N 2.975 122.815 119.800 0.067 0.000 2.311 30 Q HA 0.298 4.637 4.340 -0.001 0.000 0.272 30 Q C -0.223 175.943 176.000 0.277 0.000 1.012 30 Q CA -0.167 55.717 55.803 0.135 0.000 0.891 30 Q CB 1.068 29.762 28.738 -0.073 0.000 1.201 30 Q HN 0.239 nan 8.270 nan 0.000 0.391 31 V N 0.920 121.033 119.914 0.332 0.000 2.960 31 V HA 0.828 4.947 4.120 -0.001 0.000 0.315 31 V C -0.617 175.770 176.094 0.489 0.000 1.087 31 V CA -0.713 61.806 62.300 0.365 0.000 0.982 31 V CB 1.989 33.956 31.823 0.242 0.000 1.039 31 V HN 0.746 nan 8.190 nan 0.000 0.437 32 S N 2.547 118.461 115.700 0.357 0.000 2.451 32 S HA 0.742 5.211 4.470 -0.001 0.000 0.301 32 S C -0.652 174.044 174.600 0.160 0.000 1.116 32 S CA -0.712 57.675 58.200 0.312 0.000 1.093 32 S CB 0.501 63.686 63.200 -0.025 0.000 1.017 32 S HN 0.709 nan 8.310 nan 0.000 0.482 33 I N 4.439 125.058 120.570 0.082 0.000 2.378 33 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 33 I C 0.346 176.457 176.117 -0.010 0.000 0.992 33 I CA -0.522 60.808 61.300 0.049 0.000 1.154 33 I CB 2.067 40.097 38.000 0.050 0.000 1.315 33 I HN 0.736 nan 8.210 nan 0.000 0.448 34 T N 2.453 117.057 114.554 0.083 0.000 2.912 34 T HA 0.533 4.882 4.350 -0.001 0.000 0.288 34 T C -1.104 173.658 174.700 0.103 0.000 1.030 34 T CA -0.727 61.406 62.100 0.056 0.000 1.020 34 T CB 2.007 70.886 68.868 0.019 0.000 1.056 34 T HN 0.383 nan 8.240 nan 0.000 0.480 35 Y N 1.272 121.492 120.300 -0.134 0.000 2.338 35 Y HA 0.467 5.016 4.550 -0.002 0.000 0.333 35 Y C 0.280 176.059 175.900 -0.201 0.000 0.968 35 Y CA -0.515 57.390 58.100 -0.325 0.000 1.123 35 Y CB 0.785 38.997 38.460 -0.413 0.000 1.165 35 Y HN 1.128 nan 8.280 nan 0.000 0.452 39 V N 2.369 122.272 119.914 -0.018 0.000 2.417 39 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 39 V C 0.194 176.326 176.094 0.063 0.000 1.024 39 V CA -1.202 61.119 62.300 0.035 0.000 0.861 39 V CB 1.506 33.357 31.823 0.047 0.000 0.985 39 V HN 0.413 nan 8.190 nan 0.000 0.436 40 H N 4.473 123.546 119.070 0.006 0.000 3.157 40 H HA 0.044 4.599 4.556 -0.002 0.000 0.299 40 H C 0.627 175.995 175.328 0.067 0.000 0.961 40 H CA 1.105 57.167 56.048 0.024 0.000 1.428 40 H CB 1.461 31.217 29.762 -0.009 0.000 1.459 40 H HN 0.612 nan 8.280 nan 0.000 0.566 41 V N 2.814 122.486 119.914 -0.404 0.000 3.455 41 V HA 0.262 4.381 4.120 -0.001 0.000 0.250 41 V C 0.691 176.601 176.094 -0.307 0.000 1.230 41 V CA 0.131 62.304 62.300 -0.212 0.000 1.105 41 V CB -0.005 31.795 31.823 -0.038 0.000 0.850 41 V HN 0.598 nan 8.190 nan 0.000 0.461 42 C N -0.287 118.686 119.300 -0.545 0.000 3.311 42 C HA 0.809 5.268 4.460 -0.001 0.000 0.325 42 C C 0.719 175.678 174.990 -0.052 0.000 1.352 42 C CA -0.305 58.591 59.018 -0.203 0.000 1.308 42 C CB 1.134 28.801 27.740 -0.121 0.000 1.619 42 C HN 0.694 nan 8.230 nan 0.000 0.469 43 G N -0.104 108.780 108.800 0.140 0.000 2.535 43 G HA2 0.770 4.729 3.960 -0.001 0.000 0.303 43 G HA3 0.770 4.729 3.960 -0.001 0.000 0.303 43 G C -0.235 174.746 174.900 0.135 0.000 1.237 43 G CA 0.248 45.488 45.100 0.233 0.000 0.986 43 G HN 1.375 nan 8.290 nan 0.000 0.494 44 G N -1.817 107.087 108.800 0.174 0.000 2.608 44 G HA2 0.524 4.483 3.960 -0.001 0.000 0.291 44 G HA3 0.524 4.483 3.960 -0.001 0.000 0.291 44 G C -1.370 173.646 174.900 0.193 0.000 1.425 44 G CA -0.330 44.857 45.100 0.145 0.000 0.787 44 G HN 0.804 nan 8.290 nan 0.000 0.484 45 S N -0.383 115.430 115.700 0.189 0.000 2.605 45 S HA 0.467 4.936 4.470 -0.001 0.000 0.308 45 S C -0.552 174.184 174.600 0.226 0.000 1.113 45 S CA -0.467 57.881 58.200 0.245 0.000 1.049 45 S CB 1.586 64.903 63.200 0.195 0.000 1.001 45 S HN 0.729 nan 8.310 nan 0.000 0.480 46 L N 5.066 126.451 121.223 0.271 0.000 2.455 46 L HA 0.289 4.628 4.340 -0.001 0.000 0.272 46 L C 0.822 177.813 176.870 0.201 0.000 1.174 46 L CA 0.625 55.613 54.840 0.247 0.000 0.869 46 L CB 0.800 43.019 42.059 0.267 0.000 1.130 46 L HN 0.613 nan 8.230 nan 0.000 0.474 47 V N 0.481 120.519 119.914 0.207 0.000 3.562 47 V HA 0.503 4.622 4.120 -0.001 0.000 0.270 47 V C 0.533 176.748 176.094 0.201 0.000 1.418 47 V CA 0.614 63.004 62.300 0.149 0.000 1.033 47 V CB 0.113 32.009 31.823 0.121 0.000 0.820 47 V HN 0.736 nan 8.190 nan 0.000 0.441 48 S N -0.671 115.226 115.700 0.328 0.000 2.672 48 S HA 0.429 4.898 4.470 -0.001 0.000 0.271 48 S C 0.136 175.015 174.600 0.466 0.000 1.171 48 S CA 0.057 58.514 58.200 0.428 0.000 0.817 48 S CB 1.965 65.393 63.200 0.380 0.000 1.150 48 S HN 0.250 nan 8.310 nan 0.000 0.478 49 E N 0.705 121.105 120.200 0.333 0.000 2.209 49 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 49 E C 1.246 177.871 176.600 0.041 0.000 0.993 49 E CA 1.296 57.707 56.400 0.018 0.000 0.819 49 E CB 0.050 29.586 29.700 -0.273 0.000 0.745 49 E HN 0.493 nan 8.360 nan 0.000 0.477 50 Q N -1.652 118.179 119.800 0.052 0.000 2.118 50 Q HA 0.154 4.494 4.340 -0.001 0.000 0.219 50 Q C -1.203 174.565 176.000 -0.387 0.000 0.794 50 Q CA -0.290 55.399 55.803 -0.190 0.000 1.035 50 Q CB 0.618 29.161 28.738 -0.324 0.000 1.177 50 Q HN 0.123 nan 8.270 nan 0.000 0.478 51 W N -0.140 121.204 121.300 0.073 0.000 2.883 51 W HA 0.624 5.282 4.660 -0.003 0.000 0.335 51 W C -0.935 175.633 176.519 0.081 0.000 1.083 51 W CA -0.734 56.646 57.345 0.058 0.000 1.233 51 W CB 1.675 31.159 29.460 0.040 0.000 1.412 51 W HN -0.307 nan 8.180 nan 0.000 0.490 52 V N 4.009 124.109 119.914 0.310 0.000 2.735 52 V HA 0.487 4.606 4.120 -0.001 0.000 0.310 52 V C -0.465 175.755 176.094 0.209 0.000 1.061 52 V CA -1.123 61.309 62.300 0.221 0.000 0.913 52 V CB 1.929 33.842 31.823 0.150 0.000 1.005 52 V HN 0.386 nan 8.190 nan 0.000 0.428 53 L N 3.091 124.415 121.223 0.170 0.000 2.317 53 L HA 0.748 5.087 4.340 -0.001 0.000 0.281 53 L C 0.192 177.119 176.870 0.095 0.000 1.024 53 L CA 0.235 55.158 54.840 0.137 0.000 0.810 53 L CB 1.870 44.006 42.059 0.129 0.000 1.240 53 L HN 0.804 nan 8.230 nan 0.000 0.427 54 S N 1.855 117.584 115.700 0.049 0.000 2.998 54 S HA 0.820 5.290 4.470 -0.001 0.000 0.321 54 S C -1.254 173.301 174.600 -0.075 0.000 1.171 54 S CA -0.236 57.958 58.200 -0.009 0.000 0.882 54 S CB 1.616 64.795 63.200 -0.034 0.000 1.301 54 S HN 0.617 nan 8.310 nan 0.000 0.629 55 A N 0.707 123.426 122.820 -0.169 0.000 2.290 55 A HA 0.743 5.062 4.320 -0.001 0.000 0.310 55 A C 1.175 178.544 177.584 -0.359 0.000 1.202 55 A CA 0.118 51.992 52.037 -0.271 0.000 0.837 55 A CB 0.448 19.215 19.000 -0.389 0.000 1.139 55 A HN 1.366 nan 8.150 nan 0.000 0.509 56 A N 1.787 124.368 122.820 -0.398 0.000 1.948 56 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 56 A C 1.445 178.769 177.584 -0.433 0.000 1.177 56 A CA 1.698 53.462 52.037 -0.454 0.000 0.636 56 A CB -1.057 17.530 19.000 -0.689 0.000 0.815 56 A HN 1.095 nan 8.150 nan 0.000 0.449 57 H N 0.592 119.380 119.070 -0.470 0.000 3.680 57 H HA 0.271 4.826 4.556 -0.001 0.000 0.204 57 H C -0.384 174.899 175.328 -0.075 0.000 1.738 57 H CA 0.239 56.172 56.048 -0.190 0.000 1.409 57 H CB -0.727 28.994 29.762 -0.068 0.000 1.730 57 H HN 0.481 nan 8.280 nan 0.000 0.684 64 Y N 1.506 121.811 120.300 0.009 0.000 2.320 64 Y HA 0.618 5.167 4.550 -0.001 0.000 0.324 64 Y C 0.721 176.625 175.900 0.006 0.000 1.190 64 Y CA 0.202 58.339 58.100 0.061 0.000 1.215 64 Y CB 0.838 39.361 38.460 0.107 0.000 1.221 64 Y HN 0.293 nan 8.280 nan 0.000 0.486 65 E N 0.891 121.200 120.200 0.181 0.000 2.393 65 E HA 0.615 4.964 4.350 -0.001 0.000 0.273 65 E C -1.650 175.013 176.600 0.104 0.000 0.918 65 E CA -1.037 55.424 56.400 0.101 0.000 0.773 65 E CB 2.869 32.592 29.700 0.038 0.000 1.275 65 E HN 0.226 nan 8.360 nan 0.000 0.451 66 V N 1.800 121.757 119.914 0.072 0.000 2.487 66 V HA 0.344 4.464 4.120 -0.001 0.000 0.298 66 V C -0.493 175.635 176.094 0.056 0.000 1.028 66 V CA -0.771 61.573 62.300 0.072 0.000 0.860 66 V CB 1.691 33.556 31.823 0.070 0.000 0.991 66 V HN 0.513 nan 8.190 nan 0.000 0.427 67 K N 4.514 124.946 120.400 0.053 0.000 2.307 67 K HA 0.760 5.079 4.320 -0.001 0.000 0.263 67 K C -1.518 175.125 176.600 0.073 0.000 0.973 67 K CA -0.509 55.794 56.287 0.025 0.000 0.846 67 K CB 1.131 33.601 32.500 -0.050 0.000 1.100 67 K HN 0.528 nan 8.250 nan 0.000 0.438 68 L N 2.348 123.622 121.223 0.084 0.000 2.322 68 L HA 0.561 4.901 4.340 -0.001 0.000 0.269 68 L C 1.033 177.976 176.870 0.120 0.000 1.012 68 L CA -0.165 54.755 54.840 0.134 0.000 0.815 68 L CB 1.907 44.050 42.059 0.141 0.000 1.295 68 L HN 0.877 nan 8.230 nan 0.000 0.438 69 G N 0.628 109.526 108.800 0.164 0.000 2.153 69 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.252 69 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.252 69 G C 0.162 175.126 174.900 0.105 0.000 0.994 69 G CA 0.204 45.400 45.100 0.159 0.000 0.698 69 G HN 0.954 nan 8.290 nan 0.000 0.521 70 A N -1.167 121.748 122.820 0.158 0.000 2.303 70 A HA 0.831 5.150 4.320 -0.001 0.000 0.317 70 A C 0.512 178.316 177.584 0.367 0.000 1.149 70 A CA 0.704 52.823 52.037 0.137 0.000 0.822 70 A CB 1.130 20.116 19.000 -0.023 0.000 1.131 70 A HN 0.904 nan 8.150 nan 0.000 0.493 71 H N 0.474 119.651 119.070 0.178 0.000 2.247 71 H HA 0.266 4.823 4.556 0.001 0.000 0.267 71 H C 0.072 175.605 175.328 0.341 0.000 0.952 71 H CA 0.996 57.201 56.048 0.261 0.000 1.250 71 H CB 0.145 29.966 29.762 0.100 0.000 1.441 71 H HN 0.619 nan 8.280 nan 0.000 0.553 72 Q N 1.654 121.418 119.800 -0.059 0.000 2.360 72 Q HA 0.211 4.550 4.340 -0.001 0.000 0.254 72 Q C 0.856 176.770 176.000 -0.144 0.000 0.975 72 Q CA -0.284 55.452 55.803 -0.112 0.000 0.912 72 Q CB 1.788 30.482 28.738 -0.073 0.000 1.212 72 Q HN 0.469 nan 8.270 nan 0.000 0.452 73 L N 1.743 122.784 121.223 -0.304 0.000 2.127 73 L HA -0.215 4.124 4.340 -0.001 0.000 0.211 73 L C 0.794 177.522 176.870 -0.237 0.000 1.089 73 L CA 1.077 55.645 54.840 -0.454 0.000 0.757 73 L CB 0.034 41.657 42.059 -0.726 0.000 0.899 73 L HN 0.663 nan 8.230 nan 0.000 0.434 74 D N -0.936 119.372 120.400 -0.153 0.000 2.348 74 D HA 0.025 4.664 4.640 -0.001 0.000 0.211 74 D C 0.722 177.000 176.300 -0.037 0.000 0.998 74 D CA 0.310 54.260 54.000 -0.082 0.000 0.873 74 D CB 0.326 41.090 40.800 -0.059 0.000 0.925 74 D HN 0.092 nan 8.370 nan 0.000 0.524 75 S N 0.139 115.816 115.700 -0.037 0.000 2.585 75 S HA 0.191 4.660 4.470 -0.001 0.000 0.277 75 S C -0.326 174.293 174.600 0.031 0.000 1.241 75 S CA -0.682 57.522 58.200 0.006 0.000 1.041 75 S CB 1.207 64.406 63.200 -0.003 0.000 0.987 75 S HN 0.132 nan 8.310 nan 0.000 0.512 76 Y N 2.303 122.577 120.300 -0.044 0.000 2.425 76 Y HA 0.409 4.960 4.550 0.000 0.000 0.331 76 Y C 0.274 176.145 175.900 -0.048 0.000 1.157 76 Y CA -0.033 58.040 58.100 -0.044 0.000 1.372 76 Y CB 0.545 38.983 38.460 -0.035 0.000 1.253 76 Y HN 0.552 nan 8.280 nan 0.000 0.536 77 S N 4.415 119.542 115.700 -0.955 0.000 2.572 77 S HA 0.283 4.752 4.470 -0.001 0.000 0.274 77 S C -0.071 173.970 174.600 -0.933 0.000 1.150 77 S CA -0.705 57.026 58.200 -0.782 0.000 0.944 77 S CB 1.087 64.045 63.200 -0.403 0.000 1.071 77 S HN 0.863 nan 8.310 nan 0.000 0.479 78 E N 2.047 121.836 120.200 -0.684 0.000 2.511 78 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 78 E C 0.266 176.746 176.600 -0.200 0.000 1.066 78 E CA 0.475 56.668 56.400 -0.346 0.000 0.871 78 E CB 0.208 29.827 29.700 -0.136 0.000 0.863 78 E HN 0.589 nan 8.360 nan 0.000 0.520 79 D N 0.305 120.553 120.400 -0.254 0.000 2.327 79 D HA 0.041 4.680 4.640 -0.001 0.000 0.205 79 D C 0.566 176.808 176.300 -0.097 0.000 0.989 79 D CA 0.191 54.092 54.000 -0.166 0.000 0.873 79 D CB 0.265 40.811 40.800 -0.423 0.000 0.955 79 D HN 0.050 nan 8.370 nan 0.000 0.515 80 A N 1.084 123.814 122.820 -0.150 0.000 2.351 80 A HA 0.393 4.712 4.320 -0.001 0.000 0.257 80 A C 0.336 177.901 177.584 -0.032 0.000 1.087 80 A CA -0.006 51.988 52.037 -0.072 0.000 0.798 80 A CB 0.767 19.707 19.000 -0.101 0.000 1.033 80 A HN -0.198 nan 8.150 nan 0.000 0.488 81 K N 0.743 121.149 120.400 0.009 0.000 2.464 81 K HA 0.590 4.909 4.320 -0.001 0.000 0.253 81 K C -1.551 175.063 176.600 0.024 0.000 0.933 81 K CA -0.557 55.743 56.287 0.023 0.000 0.801 81 K CB 2.129 34.654 32.500 0.042 0.000 1.271 81 K HN 0.388 nan 8.250 nan 0.000 0.430 82 V N 1.243 121.169 119.914 0.020 0.000 2.555 82 V HA 0.520 4.639 4.120 -0.001 0.000 0.302 82 V C -0.311 175.794 176.094 0.018 0.000 1.038 82 V CA -0.654 61.657 62.300 0.018 0.000 0.887 82 V CB 1.980 33.809 31.823 0.010 0.000 0.991 82 V HN 0.756 nan 8.190 nan 0.000 0.434 83 S N 1.752 117.465 115.700 0.021 0.000 2.568 83 S HA 0.725 5.194 4.470 -0.001 0.000 0.293 83 S C 0.041 174.652 174.600 0.018 0.000 1.089 83 S CA -0.712 57.496 58.200 0.013 0.000 0.945 83 S CB 2.222 65.427 63.200 0.008 0.000 1.077 83 S HN 0.945 nan 8.310 nan 0.000 0.485 84 T N 0.176 114.735 114.554 0.009 0.000 2.849 84 T HA 0.714 5.063 4.350 -0.001 0.000 0.276 84 T C -0.268 174.433 174.700 0.002 0.000 0.971 84 T CA -0.825 61.288 62.100 0.022 0.000 0.949 84 T CB 0.125 69.002 68.868 0.016 0.000 1.093 84 T HN 0.408 nan 8.240 nan 0.000 0.545 85 L N 0.821 122.052 121.223 0.013 0.000 2.329 85 L HA 0.484 4.824 4.340 -0.001 0.000 0.279 85 L C 1.446 178.295 176.870 -0.036 0.000 1.014 85 L CA -0.898 53.925 54.840 -0.029 0.000 0.814 85 L CB 1.948 43.990 42.059 -0.028 0.000 1.257 85 L HN 0.847 nan 8.230 nan 0.000 0.424 86 K N 0.646 120.996 120.400 -0.084 0.000 2.166 86 K HA 0.048 4.368 4.320 -0.001 0.000 0.201 86 K C -0.115 176.449 176.600 -0.060 0.000 1.052 86 K CA 0.801 57.042 56.287 -0.078 0.000 0.969 86 K CB 0.498 32.924 32.500 -0.124 0.000 0.761 86 K HN 0.563 nan 8.250 nan 0.000 0.459 87 D N -0.361 119.990 120.400 -0.082 0.000 2.859 87 D HA 0.357 4.996 4.640 -0.001 0.000 0.223 87 D C -1.552 174.740 176.300 -0.013 0.000 1.218 87 D CA -0.505 53.479 54.000 -0.026 0.000 0.850 87 D CB 1.741 42.541 40.800 0.000 0.000 1.656 87 D HN 0.071 nan 8.370 nan 0.000 0.484 88 I N 3.521 124.098 120.570 0.012 0.000 2.411 88 I HA 0.391 4.560 4.170 -0.001 0.000 0.284 88 I C -0.353 175.806 176.117 0.071 0.000 1.012 88 I CA -0.577 60.725 61.300 0.003 0.000 1.119 88 I CB 1.574 39.529 38.000 -0.075 0.000 1.261 88 I HN 0.247 nan 8.210 nan 0.000 0.448 89 I N 8.534 129.187 120.570 0.138 0.000 2.555 89 I HA 0.298 4.468 4.170 -0.001 0.000 0.275 89 I C -2.309 173.976 176.117 0.281 0.000 1.082 89 I CA -1.764 59.665 61.300 0.215 0.000 1.167 89 I CB 1.037 39.187 38.000 0.249 0.000 1.312 89 I HN 0.233 nan 8.210 nan 0.000 0.493 90 P HA 0.023 nan 4.420 nan 0.000 0.274 90 P C -0.439 176.915 177.300 0.090 0.000 1.231 90 P CA -0.024 63.138 63.100 0.102 0.000 0.790 90 P CB 0.732 32.460 31.700 0.046 0.000 0.951 91 H N 3.860 122.782 119.070 -0.246 0.000 2.848 91 H HA 0.050 4.605 4.556 -0.002 0.000 0.341 91 H C -1.262 173.926 175.328 -0.233 0.000 1.060 91 H CA -1.055 54.616 56.048 -0.629 0.000 1.444 91 H CB 0.742 29.941 29.762 -0.940 0.000 1.446 91 H HN 0.228 nan 8.280 nan 0.000 0.583 92 P HA -0.141 nan 4.420 nan 0.000 0.222 92 P C 1.267 178.552 177.300 -0.025 0.000 1.147 92 P CA 1.211 64.193 63.100 -0.197 0.000 0.790 92 P CB 0.100 31.670 31.700 -0.217 0.000 0.780 93 S N -2.421 113.371 115.700 0.153 0.000 2.522 93 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 93 S C 0.748 175.438 174.600 0.150 0.000 0.986 93 S CA -0.320 57.997 58.200 0.195 0.000 0.929 93 S CB -1.303 62.063 63.200 0.276 0.000 0.769 93 S HN 0.067 nan 8.310 nan 0.000 0.529 94 Y N 2.350 122.678 120.300 0.046 0.000 2.531 94 Y HA 0.404 4.953 4.550 -0.001 0.000 0.347 94 Y C 0.656 176.556 175.900 0.001 0.000 1.024 94 Y CA -0.769 57.335 58.100 0.007 0.000 1.306 94 Y CB 0.201 38.653 38.460 -0.012 0.000 1.149 94 Y HN 0.081 nan 8.280 nan 0.000 0.527 95 L N 4.480 125.427 121.223 -0.459 0.000 2.467 95 L HA 0.170 4.509 4.340 -0.001 0.000 0.213 95 L C 0.283 176.881 176.870 -0.453 0.000 1.053 95 L CA 0.230 54.874 54.840 -0.327 0.000 0.847 95 L CB 0.135 42.076 42.059 -0.197 0.000 1.075 95 L HN 0.642 nan 8.230 nan 0.000 0.479 96 Q N -1.139 118.234 119.800 -0.712 0.000 2.782 96 Q HA 0.274 4.613 4.340 -0.001 0.000 0.308 96 Q C -1.313 174.354 176.000 -0.555 0.000 0.883 96 Q CA -0.871 54.623 55.803 -0.515 0.000 0.755 96 Q CB 1.103 29.681 28.738 -0.268 0.000 1.454 96 Q HN -0.060 nan 8.270 nan 0.000 0.452 97 E N -0.210 119.841 120.200 -0.249 0.000 2.417 97 E HA 0.294 4.643 4.350 -0.001 0.000 0.261 97 E C 0.494 176.940 176.600 -0.256 0.000 1.000 97 E CA 1.445 57.753 56.400 -0.153 0.000 0.919 97 E CB 0.291 29.899 29.700 -0.152 0.000 0.955 97 E HN 0.858 nan 8.360 nan 0.000 0.455 98 G N 2.844 111.491 108.800 -0.254 0.000 2.232 98 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.226 98 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.226 98 G C 0.546 175.360 174.900 -0.143 0.000 0.996 98 G CA 0.120 45.003 45.100 -0.361 0.000 0.626 98 G HN 0.589 nan 8.290 nan 0.000 0.509 99 S N 0.795 116.412 115.700 -0.138 0.000 2.559 99 S HA 0.344 4.813 4.470 -0.001 0.000 0.282 99 S C 0.936 175.588 174.600 0.088 0.000 1.336 99 S CA 0.458 58.604 58.200 -0.090 0.000 1.037 99 S CB 0.346 63.367 63.200 -0.297 0.000 0.853 99 S HN 0.499 nan 8.310 nan 0.000 0.523 100 Q N 1.164 121.018 119.800 0.090 0.000 2.474 100 Q HA 0.334 4.673 4.340 -0.001 0.000 0.256 100 Q C 1.239 177.351 176.000 0.187 0.000 1.048 100 Q CA 0.764 56.657 55.803 0.149 0.000 0.922 100 Q CB 0.248 29.053 28.738 0.111 0.000 1.288 100 Q HN 1.173 nan 8.270 nan 0.000 0.484 101 G N 1.626 110.508 108.800 0.135 0.000 2.132 101 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 101 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 101 G C -0.368 174.436 174.900 -0.161 0.000 1.000 101 G CA 0.064 45.084 45.100 -0.134 0.000 0.693 101 G HN 0.697 nan 8.290 nan 0.000 0.515 102 D N 0.517 120.878 120.400 -0.066 0.000 2.545 102 D HA 0.475 5.114 4.640 -0.001 0.000 0.227 102 D C 0.373 176.502 176.300 -0.285 0.000 1.150 102 D CA 0.154 54.000 54.000 -0.257 0.000 1.046 102 D CB -0.447 40.360 40.800 0.010 0.000 1.098 102 D HN 0.574 nan 8.370 nan 0.000 0.502 103 I N 0.761 121.106 120.570 -0.375 0.000 2.787 103 I HA 0.603 4.773 4.170 -0.001 0.000 0.294 103 I C -1.948 174.070 176.117 -0.164 0.000 1.365 103 I CA -0.648 60.480 61.300 -0.287 0.000 1.029 103 I CB 1.749 39.471 38.000 -0.464 0.000 1.313 103 I HN 0.211 nan 8.210 nan 0.000 0.431 104 A N 7.394 130.201 122.820 -0.022 0.000 2.455 104 A HA 0.708 5.027 4.320 -0.001 0.000 0.300 104 A C -1.832 175.863 177.584 0.186 0.000 1.040 104 A CA -0.505 51.589 52.037 0.095 0.000 0.697 104 A CB 1.654 20.646 19.000 -0.013 0.000 1.265 104 A HN 0.661 nan 8.150 nan 0.000 0.407 105 L N 2.471 123.867 121.223 0.287 0.000 2.292 105 L HA 0.479 4.818 4.340 -0.001 0.000 0.284 105 L C -0.822 176.218 176.870 0.283 0.000 1.065 105 L CA -0.340 54.663 54.840 0.272 0.000 0.806 105 L CB 1.065 43.218 42.059 0.158 0.000 1.175 105 L HN 0.603 nan 8.230 nan 0.000 0.431 106 L N 4.388 125.775 121.223 0.272 0.000 2.333 106 L HA 0.450 4.789 4.340 -0.001 0.000 0.280 106 L C -0.329 176.560 176.870 0.032 0.000 1.004 106 L CA -0.441 54.469 54.840 0.117 0.000 0.820 106 L CB 1.777 43.856 42.059 0.034 0.000 1.247 106 L HN 0.590 nan 8.230 nan 0.000 0.416 107 Q N 3.467 123.120 119.800 -0.246 0.000 2.278 107 Q HA 0.498 4.837 4.340 -0.001 0.000 0.257 107 Q C -0.930 174.823 176.000 -0.411 0.000 0.928 107 Q CA -0.650 54.698 55.803 -0.759 0.000 0.932 107 Q CB 1.459 29.562 28.738 -1.058 0.000 1.221 107 Q HN 0.568 nan 8.270 nan 0.000 0.434 108 L N 2.257 123.257 121.223 -0.373 0.000 2.452 108 L HA 0.099 4.438 4.340 -0.001 0.000 0.267 108 L C 1.486 178.239 176.870 -0.195 0.000 1.188 108 L CA -0.281 54.440 54.840 -0.198 0.000 0.821 108 L CB 0.815 42.796 42.059 -0.130 0.000 1.102 108 L HN 0.796 nan 8.230 nan 0.000 0.470 109 S N 0.585 116.215 115.700 -0.115 0.000 2.374 109 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 109 S C 0.682 175.224 174.600 -0.096 0.000 1.037 109 S CA 1.254 59.399 58.200 -0.092 0.000 1.024 109 S CB -0.101 63.068 63.200 -0.052 0.000 0.861 109 S HN 0.466 nan 8.310 nan 0.000 0.456 110 R N 0.107 120.553 120.500 -0.090 0.000 2.808 110 R HA 0.422 4.761 4.340 -0.001 0.000 0.272 110 R C -3.145 173.099 176.300 -0.093 0.000 0.995 110 R CA -2.421 53.629 56.100 -0.084 0.000 0.917 110 R CB 0.312 30.579 30.300 -0.054 0.000 1.217 110 R HN 0.033 nan 8.270 nan 0.000 0.471 111 P HA 0.136 nan 4.420 nan 0.000 0.271 111 P C -0.207 177.046 177.300 -0.078 0.000 1.216 111 P CA -0.356 62.687 63.100 -0.096 0.000 0.776 111 P CB 0.395 32.036 31.700 -0.098 0.000 0.881 112 I N -0.166 120.365 120.570 -0.065 0.000 2.934 112 I HA 0.539 4.708 4.170 -0.001 0.000 0.315 112 I C 0.138 176.182 176.117 -0.121 0.000 0.997 112 I CA -0.505 60.772 61.300 -0.039 0.000 1.184 112 I CB -0.238 37.788 38.000 0.044 0.000 1.400 112 I HN 0.103 nan 8.210 nan 0.000 0.549 113 T N 3.658 118.172 114.554 -0.066 0.000 2.795 113 T HA 0.517 4.867 4.350 -0.001 0.000 0.282 113 T C -0.280 174.444 174.700 0.040 0.000 0.980 113 T CA -0.050 61.986 62.100 -0.105 0.000 1.012 113 T CB 0.116 68.961 68.868 -0.037 0.000 0.936 113 T HN 0.246 nan 8.240 nan 0.000 0.457 114 F N 2.673 122.652 119.950 0.049 0.000 2.553 114 F HA 0.424 4.950 4.527 -0.000 0.000 0.356 114 F C 1.398 177.224 175.800 0.043 0.000 1.142 114 F CA -0.658 57.374 58.000 0.054 0.000 1.322 114 F CB 0.104 39.136 39.000 0.053 0.000 1.126 114 F HN 0.644 nan 8.300 nan 0.000 0.599 115 S N 1.914 117.768 115.700 0.256 0.000 2.776 115 S HA 0.515 4.984 4.470 -0.001 0.000 0.292 115 S C 0.647 175.262 174.600 0.025 0.000 1.187 115 S CA -1.056 57.224 58.200 0.133 0.000 0.834 115 S CB 1.624 64.915 63.200 0.152 0.000 1.199 115 S HN 0.528 nan 8.310 nan 0.000 0.514 116 R N -0.685 119.765 120.500 -0.084 0.000 2.159 116 R HA -0.038 4.302 4.340 -0.001 0.000 0.237 116 R C 0.779 176.749 176.300 -0.550 0.000 1.131 116 R CA 1.822 57.712 56.100 -0.351 0.000 0.982 116 R CB -0.459 29.527 30.300 -0.522 0.000 0.868 116 R HN 0.705 nan 8.270 nan 0.000 0.453 117 Y N -0.872 119.421 120.300 -0.011 0.000 2.467 117 Y HA 0.330 4.884 4.550 0.007 0.000 0.250 117 Y C 0.442 176.347 175.900 0.009 0.000 1.155 117 Y CA -0.191 57.895 58.100 -0.023 0.000 1.249 117 Y CB 0.935 39.388 38.460 -0.011 0.000 1.146 117 Y HN -0.145 nan 8.280 nan 0.000 0.524 118 I N 2.021 122.677 120.570 0.143 0.000 2.493 118 I HA 0.380 4.549 4.170 -0.001 0.000 0.279 118 I C -0.849 175.339 176.117 0.119 0.000 1.045 118 I CA -0.505 60.897 61.300 0.170 0.000 1.106 118 I CB 0.893 39.032 38.000 0.232 0.000 1.216 118 I HN -0.084 nan 8.210 nan 0.000 0.459 119 R N 6.162 126.681 120.500 0.031 0.000 2.668 119 R HA 0.531 4.870 4.340 -0.001 0.000 0.272 119 R C -2.971 173.289 176.300 -0.067 0.000 1.019 119 R CA -1.709 54.274 56.100 -0.196 0.000 0.894 119 R CB 2.911 33.156 30.300 -0.092 0.000 1.228 119 R HN 0.174 nan 8.270 nan 0.000 0.460 120 P HA 0.298 nan 4.420 nan 0.000 0.281 120 P C -0.460 176.783 177.300 -0.094 0.000 1.249 120 P CA -0.462 62.577 63.100 -0.102 0.000 0.810 120 P CB 1.331 32.917 31.700 -0.189 0.000 1.008 121 I N 0.957 121.395 120.570 -0.221 0.000 2.428 121 I HA 0.163 4.332 4.170 -0.001 0.000 0.296 121 I C 0.187 176.084 176.117 -0.366 0.000 0.985 121 I CA -0.565 60.348 61.300 -0.645 0.000 1.260 121 I CB 1.268 38.548 38.000 -1.200 0.000 1.389 121 I HN 0.263 nan 8.210 nan 0.000 0.484 122 S N 7.042 122.493 115.700 -0.414 0.000 2.549 122 S HA 0.327 4.796 4.470 -0.001 0.000 0.279 122 S C -0.205 174.341 174.600 -0.091 0.000 1.321 122 S CA -0.468 57.567 58.200 -0.275 0.000 1.054 122 S CB 0.527 63.416 63.200 -0.518 0.000 0.899 122 S HN 0.385 nan 8.310 nan 0.000 0.497 123 L N 5.131 126.384 121.223 0.051 0.000 2.350 123 L HA 0.391 4.730 4.340 -0.001 0.000 0.275 123 L C -1.785 175.264 176.870 0.299 0.000 1.099 123 L CA -1.959 52.971 54.840 0.150 0.000 0.808 123 L CB 0.659 42.776 42.059 0.096 0.000 1.149 123 L HN 0.406 nan 8.230 nan 0.000 0.442 124 P HA 0.183 nan 4.420 nan 0.000 0.274 124 P C -0.715 176.654 177.300 0.115 0.000 1.231 124 P CA -0.484 62.753 63.100 0.228 0.000 0.790 124 P CB 0.983 32.874 31.700 0.318 0.000 0.951 125 A N 1.899 124.736 122.820 0.028 0.000 2.366 125 A HA 0.404 4.723 4.320 -0.001 0.000 0.250 125 A C 1.778 179.364 177.584 0.003 0.000 1.099 125 A CA 0.318 52.360 52.037 0.008 0.000 0.794 125 A CB -0.588 18.393 19.000 -0.032 0.000 1.056 125 A HN 0.583 nan 8.150 nan 0.000 0.499 126 A N -0.491 122.329 122.820 0.000 0.000 1.948 126 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 126 A C 1.473 179.036 177.584 -0.035 0.000 1.177 126 A CA 1.799 53.829 52.037 -0.012 0.000 0.636 126 A CB -0.310 18.682 19.000 -0.015 0.000 0.815 126 A HN 0.674 nan 8.150 nan 0.000 0.449 127 Q N -0.554 119.212 119.800 -0.057 0.000 2.201 127 Q HA 0.449 4.788 4.340 -0.001 0.000 0.236 127 Q C 0.093 176.008 176.000 -0.141 0.000 0.857 127 Q CA 0.350 56.104 55.803 -0.081 0.000 1.025 127 Q CB -0.382 28.312 28.738 -0.073 0.000 1.124 127 Q HN 0.550 nan 8.270 nan 0.000 0.473 128 A N 0.871 123.588 122.820 -0.171 0.000 2.492 128 A HA 0.354 4.673 4.320 -0.001 0.000 0.254 128 A C 0.090 177.440 177.584 -0.389 0.000 1.091 128 A CA 0.180 51.997 52.037 -0.366 0.000 0.768 128 A CB 0.394 19.160 19.000 -0.390 0.000 1.028 128 A HN 0.105 nan 8.150 nan 0.000 0.498 129 S N 0.923 116.318 115.700 -0.508 0.000 2.472 129 S HA 0.721 5.190 4.470 -0.001 0.000 0.303 129 S C -1.091 173.155 174.600 -0.590 0.000 1.099 129 S CA -0.172 57.813 58.200 -0.357 0.000 1.077 129 S CB 0.535 63.621 63.200 -0.190 0.000 1.031 129 S HN 0.460 nan 8.310 nan 0.000 0.487 130 F N 4.069 123.977 119.950 -0.071 0.000 2.460 130 F HA 0.428 4.952 4.527 -0.004 0.000 0.341 130 F C -1.905 173.867 175.800 -0.047 0.000 1.130 130 F CA -1.886 56.075 58.000 -0.066 0.000 0.962 130 F CB 1.388 40.352 39.000 -0.061 0.000 1.171 130 F HN 0.319 nan 8.300 nan 0.000 0.436 131 P HA 0.162 nan 4.420 nan 0.000 0.276 131 P C -0.637 176.697 177.300 0.057 0.000 1.244 131 P CA -0.561 62.565 63.100 0.043 0.000 0.801 131 P CB 0.786 32.491 31.700 0.009 0.000 1.006 132 N N 0.398 119.120 118.700 0.037 0.000 2.293 132 N HA 0.103 4.842 4.740 -0.001 0.000 0.253 132 N C 1.658 177.195 175.510 0.045 0.000 1.248 132 N CA 1.761 54.831 53.050 0.033 0.000 0.845 132 N CB -0.436 38.065 38.487 0.022 0.000 1.073 132 N HN 0.829 nan 8.380 nan 0.000 0.464 133 G N -0.185 108.646 108.800 0.051 0.000 2.225 133 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 133 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 133 G C 0.086 175.086 174.900 0.166 0.000 0.988 133 G CA 0.177 45.332 45.100 0.092 0.000 0.625 133 G HN 0.569 nan 8.290 nan 0.000 0.527 134 L N 2.538 123.835 121.223 0.123 0.000 2.499 134 L HA 0.346 4.685 4.340 -0.001 0.000 0.273 134 L C 0.718 177.708 176.870 0.199 0.000 1.195 134 L CA -0.108 54.824 54.840 0.153 0.000 0.882 134 L CB 0.011 42.144 42.059 0.122 0.000 1.133 134 L HN 0.337 nan 8.230 nan 0.000 0.483 135 H N 5.248 124.335 119.070 0.028 0.000 2.969 135 H HA 0.206 4.761 4.556 -0.002 0.000 0.269 135 H C -0.299 175.077 175.328 0.080 0.000 1.223 135 H CA -0.787 55.288 56.048 0.044 0.000 1.400 135 H CB 0.252 30.049 29.762 0.060 0.000 1.500 135 H HN 0.677 nan 8.280 nan 0.000 0.486 136 c N 2.182 120.836 118.600 0.090 0.000 2.423 136 c HA 0.448 5.017 4.570 -0.001 0.000 0.378 136 c C 0.717 174.838 174.090 0.051 0.000 1.244 136 c CA -0.561 55.827 56.329 0.099 0.000 1.978 136 c CB 1.722 44.202 42.510 -0.051 0.000 2.252 136 c HN 0.673 nan 8.230 nan 0.000 0.526 137 T N 0.817 115.388 114.554 0.028 0.000 2.848 137 T HA 0.523 4.872 4.350 -0.001 0.000 0.285 137 T C -0.903 173.614 174.700 -0.304 0.000 0.995 137 T CA -0.232 61.775 62.100 -0.156 0.000 0.970 137 T CB 1.539 70.263 68.868 -0.241 0.000 0.976 137 T HN 0.595 nan 8.240 nan 0.000 0.441 138 V N 4.206 123.956 119.914 -0.274 0.000 2.581 138 V HA 0.897 5.017 4.120 -0.001 0.000 0.303 138 V C -0.358 175.527 176.094 -0.348 0.000 1.041 138 V CA -0.208 61.958 62.300 -0.224 0.000 0.907 138 V CB 1.784 33.602 31.823 -0.008 0.000 0.994 138 V HN 1.116 nan 8.190 nan 0.000 0.442 139 T N 2.478 116.807 114.554 -0.375 0.000 2.906 139 T HA 0.988 5.337 4.350 -0.001 0.000 0.295 139 T C -0.173 174.314 174.700 -0.355 0.000 1.075 139 T CA -0.247 61.566 62.100 -0.478 0.000 1.005 139 T CB 1.710 70.123 68.868 -0.758 0.000 1.136 139 T HN 1.734 nan 8.240 nan 0.000 0.498 140 G N -0.513 108.013 108.800 -0.457 0.000 2.313 140 G HA2 0.369 4.328 3.960 -0.001 0.000 0.296 140 G HA3 0.369 4.328 3.960 -0.001 0.000 0.296 140 G C -1.434 173.192 174.900 -0.457 0.000 1.356 140 G CA -0.848 44.002 45.100 -0.417 0.000 0.833 140 G HN 0.678 nan 8.290 nan 0.000 0.552 141 W N 1.193 122.412 121.300 -0.134 0.000 2.926 141 W HA 0.423 5.082 4.660 -0.001 0.000 0.419 141 W C 0.985 177.390 176.519 -0.191 0.000 0.993 141 W CA -0.151 57.054 57.345 -0.233 0.000 2.025 141 W CB 0.844 30.035 29.460 -0.448 0.000 1.152 141 W HN 0.818 nan 8.180 nan 0.000 0.659 142 G N -0.491 108.369 108.800 0.099 0.000 2.553 142 G HA2 0.061 4.020 3.960 -0.001 0.000 0.278 142 G HA3 0.061 4.020 3.960 -0.001 0.000 0.278 142 G C -0.507 174.490 174.900 0.161 0.000 1.349 142 G CA -0.644 44.522 45.100 0.109 0.000 1.037 142 G HN 0.275 nan 8.290 nan 0.000 0.508 143 H N 2.292 121.400 119.070 0.062 0.000 3.440 143 H HA 0.048 4.603 4.556 -0.002 0.000 0.232 143 H C -1.365 173.976 175.328 0.021 0.000 1.130 143 H CA -1.318 54.754 56.048 0.041 0.000 1.459 143 H CB -0.213 29.574 29.762 0.043 0.000 1.607 143 H HN 0.282 nan 8.280 nan 0.000 0.515 154 P HA 0.001 nan 4.420 nan 0.000 0.271 154 P C -0.121 177.116 177.300 -0.106 0.000 1.216 154 P CA -0.620 62.346 63.100 -0.224 0.000 0.771 154 P CB 0.721 32.327 31.700 -0.157 0.000 0.864 155 L N 3.788 124.873 121.223 -0.229 0.000 2.540 155 L HA -0.016 4.323 4.340 -0.001 0.000 0.276 155 L C 0.407 177.101 176.870 -0.293 0.000 1.212 155 L CA 1.010 55.510 54.840 -0.567 0.000 0.893 155 L CB -0.337 41.411 42.059 -0.518 0.000 1.138 155 L HN 0.306 nan 8.230 nan 0.000 0.491 156 Q N 4.678 124.261 119.800 -0.363 0.000 2.230 156 Q HA 0.393 4.732 4.340 -0.001 0.000 0.248 156 Q C -0.852 174.994 176.000 -0.257 0.000 0.915 156 Q CA -0.343 55.338 55.803 -0.204 0.000 0.900 156 Q CB 1.699 30.348 28.738 -0.148 0.000 1.229 156 Q HN 0.771 nan 8.270 nan 0.000 0.439 157 Q N 0.470 120.169 119.800 -0.169 0.000 2.423 157 Q HA 0.797 5.136 4.340 -0.001 0.000 0.278 157 Q C -1.441 174.481 176.000 -0.129 0.000 1.097 157 Q CA -1.097 54.570 55.803 -0.226 0.000 0.809 157 Q CB 2.114 30.764 28.738 -0.146 0.000 1.391 157 Q HN 0.336 nan 8.270 nan 0.000 0.428 158 L N 0.708 121.840 121.223 -0.152 0.000 2.516 158 L HA 0.411 4.750 4.340 -0.001 0.000 0.267 158 L C -1.345 175.477 176.870 -0.081 0.000 0.957 158 L CA -0.220 54.571 54.840 -0.083 0.000 0.860 158 L CB 2.335 44.351 42.059 -0.072 0.000 1.265 158 L HN 0.902 nan 8.230 nan 0.000 0.403 159 E N 3.502 123.685 120.200 -0.028 0.000 2.290 159 E HA 0.569 4.919 4.350 -0.001 0.000 0.277 159 E C -1.134 175.407 176.600 -0.099 0.000 1.035 159 E CA -0.409 55.980 56.400 -0.018 0.000 0.873 159 E CB 0.924 30.662 29.700 0.065 0.000 1.029 159 E HN 0.536 nan 8.360 nan 0.000 0.419 160 V N 2.541 122.365 119.914 -0.149 0.000 2.686 160 V HA 0.622 4.742 4.120 -0.001 0.000 0.306 160 V C -2.709 173.226 176.094 -0.264 0.000 1.065 160 V CA -2.472 59.714 62.300 -0.191 0.000 0.894 160 V CB 1.508 33.256 31.823 -0.125 0.000 1.004 160 V HN 0.593 nan 8.190 nan 0.000 0.424 161 P HA 0.428 nan 4.420 nan 0.000 0.282 161 P C -0.357 176.874 177.300 -0.115 0.000 1.249 161 P CA -0.436 62.524 63.100 -0.233 0.000 0.806 161 P CB 1.269 32.842 31.700 -0.213 0.000 0.984 162 L N 3.199 124.382 121.223 -0.065 0.000 2.416 162 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 162 L C 0.671 177.524 176.870 -0.028 0.000 1.161 162 L CA 0.033 54.836 54.840 -0.062 0.000 0.845 162 L CB -0.162 41.879 42.059 -0.031 0.000 1.119 162 L HN 0.252 nan 8.230 nan 0.000 0.464 163 I N 2.095 122.648 120.570 -0.028 0.000 2.466 163 I HA 0.167 4.336 4.170 -0.001 0.000 0.289 163 I C 0.360 176.476 176.117 -0.003 0.000 1.026 163 I CA -0.475 60.818 61.300 -0.011 0.000 1.078 163 I CB 2.136 40.127 38.000 -0.013 0.000 1.249 163 I HN 0.679 nan 8.210 nan 0.000 0.429 164 S N 5.873 121.577 115.700 0.006 0.000 2.566 164 S HA 0.053 4.522 4.470 -0.001 0.000 0.280 164 S C 1.416 176.025 174.600 0.014 0.000 1.343 164 S CA -0.319 57.888 58.200 0.013 0.000 1.036 164 S CB 0.774 63.982 63.200 0.015 0.000 0.866 164 S HN 0.840 nan 8.310 nan 0.000 0.526 165 R N 1.497 122.010 120.500 0.022 0.000 2.127 165 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 165 R C 1.401 177.721 176.300 0.033 0.000 1.134 165 R CA 1.785 57.903 56.100 0.030 0.000 0.975 165 R CB -0.634 29.693 30.300 0.045 0.000 0.865 165 R HN 0.698 nan 8.270 nan 0.000 0.447 166 E N 0.822 121.038 120.200 0.027 0.000 2.047 166 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 166 E C 2.065 178.680 176.600 0.024 0.000 0.987 166 E CA 2.021 58.436 56.400 0.026 0.000 0.799 166 E CB -0.337 29.375 29.700 0.020 0.000 0.752 166 E HN 0.288 nan 8.360 nan 0.000 0.449 167 T N -0.039 114.526 114.554 0.018 0.000 2.746 167 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 167 T C 1.999 176.709 174.700 0.017 0.000 1.039 167 T CA 1.251 63.361 62.100 0.016 0.000 1.142 167 T CB -0.586 68.289 68.868 0.011 0.000 0.866 167 T HN 0.322 nan 8.240 nan 0.000 0.444 168 c N 1.561 120.170 118.600 0.015 0.000 2.429 168 c HA -0.078 4.491 4.570 -0.001 0.000 0.277 168 c C 2.564 176.674 174.090 0.033 0.000 1.262 168 c CA 0.891 57.226 56.329 0.011 0.000 1.733 168 c CB -1.617 40.888 42.510 -0.008 0.000 2.010 168 c HN 0.617 nan 8.230 nan 0.000 0.483 169 N N -0.113 118.615 118.700 0.047 0.000 2.166 169 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 169 N C 1.901 177.441 175.510 0.051 0.000 1.019 169 N CA 1.601 54.690 53.050 0.065 0.000 0.856 169 N CB -0.084 38.442 38.487 0.065 0.000 0.993 169 N HN 0.417 nan 8.380 nan 0.000 0.426 170 S N 0.481 116.202 115.700 0.036 0.000 2.406 170 S HA 0.051 4.520 4.470 -0.001 0.000 0.228 170 S C 1.854 176.471 174.600 0.029 0.000 1.020 170 S CA 0.560 58.778 58.200 0.030 0.000 0.965 170 S CB -0.070 63.143 63.200 0.023 0.000 0.798 170 S HN 0.229 nan 8.310 nan 0.000 0.488 171 L N 0.958 122.197 121.223 0.028 0.000 2.046 171 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 171 L C 1.500 178.391 176.870 0.035 0.000 1.077 171 L CA 1.010 55.865 54.840 0.025 0.000 0.747 171 L CB -0.345 41.725 42.059 0.018 0.000 0.896 171 L HN 0.334 nan 8.230 nan 0.000 0.432 179 D N 1.289 121.730 120.400 0.068 0.000 2.325 179 D HA 0.120 4.759 4.640 -0.001 0.000 0.234 179 D C 0.436 176.822 176.300 0.143 0.000 1.122 179 D CA 0.036 54.088 54.000 0.087 0.000 0.850 179 D CB -0.000 40.884 40.800 0.140 0.000 0.921 179 D HN 0.208 nan 8.370 nan 0.000 0.513 180 M N -0.017 119.656 119.600 0.122 0.000 2.591 180 M HA 0.483 4.962 4.480 -0.001 0.000 0.306 180 M C -1.115 175.232 176.300 0.079 0.000 1.190 180 M CA -1.160 54.212 55.300 0.120 0.000 0.889 180 M CB 3.486 36.175 32.600 0.148 0.000 1.728 180 M HN -0.188 nan 8.290 nan 0.000 0.458 181 V N 0.572 120.528 119.914 0.069 0.000 3.078 181 V HA 0.656 4.775 4.120 -0.001 0.000 0.311 181 V C -1.351 174.776 176.094 0.055 0.000 1.138 181 V CA -0.414 61.911 62.300 0.042 0.000 1.007 181 V CB 2.390 34.224 31.823 0.019 0.000 1.045 181 V HN 1.080 nan 8.190 nan 0.000 0.432 182 c N 2.774 121.386 118.600 0.020 0.000 2.407 182 c HA 0.945 5.514 4.570 -0.001 0.000 0.366 182 c C 0.945 175.041 174.090 0.011 0.000 1.213 182 c CA 0.409 56.763 56.329 0.041 0.000 2.011 182 c CB 1.276 43.769 42.510 -0.029 0.000 2.306 182 c HN 1.167 nan 8.230 nan 0.000 0.527 183 A N -0.045 122.809 122.820 0.057 0.000 2.584 183 A HA 0.537 4.856 4.320 -0.001 0.000 0.220 183 A C 0.791 178.381 177.584 0.011 0.000 1.182 183 A CA 0.662 52.676 52.037 -0.039 0.000 1.043 183 A CB -1.044 17.817 19.000 -0.232 0.000 1.164 183 A HN 1.737 nan 8.150 nan 0.000 0.506 189 D N 0.587 120.983 120.400 -0.006 0.000 2.725 189 D HA 0.442 5.081 4.640 -0.001 0.000 0.292 189 D C -1.262 175.034 176.300 -0.008 0.000 1.288 189 D CA -0.424 53.574 54.000 -0.004 0.000 0.784 189 D CB 2.061 42.856 40.800 -0.009 0.000 1.308 189 D HN 0.429 nan 8.370 nan 0.000 0.429 190 A N 0.173 122.985 122.820 -0.012 0.000 2.351 190 A HA 0.584 4.903 4.320 -0.001 0.000 0.257 190 A C -0.024 177.538 177.584 -0.036 0.000 1.087 190 A CA -0.187 51.830 52.037 -0.033 0.000 0.798 190 A CB 0.654 19.619 19.000 -0.059 0.000 1.033 190 A HN 0.552 nan 8.150 nan 0.000 0.488 191 c N -0.313 118.275 118.600 -0.019 0.000 3.259 191 c HA 0.596 5.165 4.570 -0.001 0.000 0.328 191 c C -0.675 173.389 174.090 -0.042 0.000 1.425 191 c CA -0.538 55.789 56.329 -0.003 0.000 1.465 191 c CB 1.385 43.928 42.510 0.056 0.000 1.890 191 c HN 0.975 nan 8.230 nan 0.000 0.450 192 Q N 0.741 120.476 119.800 -0.109 0.000 2.263 192 Q HA 0.418 4.757 4.340 -0.001 0.000 0.289 192 Q C 0.928 176.753 176.000 -0.291 0.000 1.061 192 Q CA 1.894 57.559 55.803 -0.230 0.000 0.927 192 Q CB 0.139 28.662 28.738 -0.358 0.000 1.154 192 Q HN 1.381 nan 8.270 nan 0.000 0.378 193 G N 2.698 111.458 108.800 -0.067 0.000 2.194 193 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 193 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 193 G C 0.473 175.525 174.900 0.255 0.000 0.987 193 G CA 0.154 45.336 45.100 0.136 0.000 0.635 193 G HN 0.614 nan 8.290 nan 0.000 0.520 194 D N 0.902 121.365 120.400 0.106 0.000 2.305 194 D HA 0.161 4.800 4.640 -0.001 0.000 0.206 194 D C 1.489 177.827 176.300 0.063 0.000 0.974 194 D CA 0.802 54.851 54.000 0.083 0.000 0.871 194 D CB -0.083 40.722 40.800 0.009 0.000 0.947 194 D HN 0.348 nan 8.370 nan 0.000 0.516 195 S N -0.337 115.398 115.700 0.058 0.000 2.711 195 S HA 0.177 4.646 4.470 -0.001 0.000 0.320 195 S C 1.580 176.177 174.600 -0.005 0.000 1.240 195 S CA 1.046 59.280 58.200 0.057 0.000 1.034 195 S CB 0.461 63.749 63.200 0.147 0.000 0.741 195 S HN 0.527 nan 8.310 nan 0.000 0.496 196 G N 2.235 111.018 108.800 -0.028 0.000 2.253 196 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G C 0.433 175.357 174.900 0.040 0.000 0.998 196 G CA 0.149 45.227 45.100 -0.037 0.000 0.621 196 G HN 1.153 nan 8.290 nan 0.000 0.524 197 G N 0.662 109.502 108.800 0.066 0.000 2.588 197 G HA2 0.654 4.613 3.960 -0.001 0.000 0.281 197 G HA3 0.654 4.613 3.960 -0.001 0.000 0.281 197 G C -2.275 172.685 174.900 0.100 0.000 1.236 197 G CA -0.450 44.704 45.100 0.090 0.000 0.969 197 G HN 0.318 nan 8.290 nan 0.000 0.504 198 P HA 0.223 nan 4.420 nan 0.000 0.285 198 P C -0.888 176.434 177.300 0.036 0.000 1.259 198 P CA -0.462 62.699 63.100 0.101 0.000 0.794 198 P CB 1.743 33.574 31.700 0.218 0.000 0.940 199 L N 3.342 124.567 121.223 0.004 0.000 2.264 199 L HA 0.334 4.673 4.340 -0.001 0.000 0.287 199 L C -0.390 176.414 176.870 -0.110 0.000 1.039 199 L CA 0.145 54.889 54.840 -0.159 0.000 0.829 199 L CB 0.351 42.127 42.059 -0.471 0.000 1.211 199 L HN 0.209 nan 8.230 nan 0.000 0.427 200 S N 4.084 119.778 115.700 -0.009 0.000 2.442 200 S HA 0.555 5.025 4.470 -0.001 0.000 0.297 200 S C -0.621 174.189 174.600 0.349 0.000 1.131 200 S CA -0.533 57.793 58.200 0.211 0.000 1.092 200 S CB 0.749 64.216 63.200 0.446 0.000 0.998 200 S HN 0.681 nan 8.310 nan 0.000 0.478 201 c N 5.276 124.034 118.600 0.263 0.000 2.456 201 c HA 0.647 5.217 4.570 -0.001 0.000 0.325 201 c C -2.391 171.776 174.090 0.128 0.000 1.217 201 c CA -1.701 54.729 56.329 0.168 0.000 1.687 201 c CB 1.405 43.827 42.510 -0.147 0.000 2.270 201 c HN 0.582 nan 8.230 nan 0.000 0.499 202 P HA 0.405 nan 4.420 nan 0.000 0.287 202 P C -1.189 176.010 177.300 -0.168 0.000 1.281 202 P CA 0.089 62.827 63.100 -0.603 0.000 0.781 202 P CB 1.076 32.333 31.700 -0.738 0.000 0.903 203 V N 3.984 123.846 119.914 -0.086 0.000 2.610 203 V HA 0.141 4.260 4.120 -0.001 0.000 0.298 203 V C 0.269 176.374 176.094 0.019 0.000 1.067 203 V CA -0.569 61.745 62.300 0.025 0.000 0.894 203 V CB 1.354 33.231 31.823 0.090 0.000 1.015 203 V HN 0.547 nan 8.190 nan 0.000 0.432 204 E N 3.475 123.653 120.200 -0.037 0.000 2.360 204 E HA -0.278 4.072 4.350 -0.001 0.000 0.238 204 E C 1.293 177.871 176.600 -0.036 0.000 1.186 204 E CA 1.286 57.669 56.400 -0.027 0.000 0.719 204 E CB -1.312 28.390 29.700 0.003 0.000 1.236 204 E HN 1.727 nan 8.360 nan 0.000 0.386 205 G N -1.338 107.405 108.800 -0.094 0.000 2.205 205 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 205 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 205 G C 0.444 175.263 174.900 -0.136 0.000 0.980 205 G CA 0.671 45.709 45.100 -0.103 0.000 0.632 205 G HN 0.302 nan 8.290 nan 0.000 0.533 206 L N -2.044 119.088 121.223 -0.151 0.000 2.421 206 L HA 0.857 5.196 4.340 -0.001 0.000 0.267 206 L C 0.018 176.651 176.870 -0.395 0.000 1.036 206 L CA -1.370 53.371 54.840 -0.165 0.000 0.829 206 L CB 0.956 42.941 42.059 -0.122 0.000 1.437 206 L HN 0.128 nan 8.230 nan 0.000 0.488 207 W N -0.694 120.524 121.300 -0.136 0.000 2.785 207 W HA 0.557 5.210 4.660 -0.012 0.000 0.333 207 W C -1.085 175.195 176.519 -0.397 0.000 1.062 207 W CA -0.202 57.092 57.345 -0.086 0.000 1.233 207 W CB 1.291 30.748 29.460 -0.005 0.000 1.413 207 W HN 0.088 nan 8.180 nan 0.000 0.489 208 Y N 2.286 122.649 120.300 0.105 0.000 2.499 208 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 208 Y C -0.217 175.622 175.900 -0.103 0.000 0.987 208 Y CA -1.370 56.732 58.100 0.002 0.000 1.044 208 Y CB 1.589 40.152 38.460 0.173 0.000 1.245 208 Y HN 0.155 nan 8.280 nan 0.000 0.461 209 L N 2.473 123.698 121.223 0.003 0.000 2.401 209 L HA 0.248 4.587 4.340 -0.001 0.000 0.283 209 L C 0.735 177.558 176.870 -0.078 0.000 1.151 209 L CA 0.849 55.654 54.840 -0.058 0.000 0.942 209 L CB -0.448 41.581 42.059 -0.051 0.000 1.283 209 L HN 0.810 nan 8.230 nan 0.000 0.442 210 T N 2.460 116.845 114.554 -0.282 0.000 2.896 210 T HA 0.245 4.594 4.350 -0.001 0.000 0.263 210 T C 0.684 175.261 174.700 -0.204 0.000 1.050 210 T CA 0.891 62.683 62.100 -0.513 0.000 1.140 210 T CB 0.005 68.276 68.868 -0.995 0.000 0.877 210 T HN 0.686 nan 8.240 nan 0.000 0.457 211 G N -0.097 108.617 108.800 -0.144 0.000 2.660 211 G HA2 0.668 4.627 3.960 -0.001 0.000 0.294 211 G HA3 0.668 4.627 3.960 -0.001 0.000 0.294 211 G C -1.676 173.293 174.900 0.114 0.000 1.369 211 G CA -0.793 44.304 45.100 -0.005 0.000 0.912 211 G HN 0.269 nan 8.290 nan 0.000 0.479 212 I N 1.117 121.803 120.570 0.194 0.000 2.389 212 I HA 0.242 4.411 4.170 -0.001 0.000 0.288 212 I C 0.126 176.339 176.117 0.159 0.000 0.999 212 I CA -1.007 60.389 61.300 0.160 0.000 1.129 212 I CB 2.160 40.208 38.000 0.080 0.000 1.288 212 I HN 0.116 nan 8.210 nan 0.000 0.444 213 V N 5.421 125.400 119.914 0.108 0.000 2.557 213 V HA -0.037 4.082 4.120 -0.001 0.000 0.301 213 V C 0.825 176.855 176.094 -0.107 0.000 1.026 213 V CA 0.776 62.974 62.300 -0.170 0.000 1.137 213 V CB 0.926 32.684 31.823 -0.108 0.000 0.917 213 V HN 0.967 nan 8.190 nan 0.000 0.484 214 S N 4.555 120.118 115.700 -0.228 0.000 3.142 214 S HA 0.387 4.857 4.470 -0.001 0.000 0.223 214 S C -0.147 174.520 174.600 0.111 0.000 0.939 214 S CA 0.029 58.263 58.200 0.056 0.000 0.826 214 S CB 0.534 63.791 63.200 0.094 0.000 0.823 214 S HN 0.884 nan 8.310 nan 0.000 0.612 215 W N -0.528 120.668 121.300 -0.172 0.000 2.959 215 W HA 0.623 5.283 4.660 -0.000 0.000 0.358 215 W C -0.249 176.185 176.519 -0.143 0.000 1.228 215 W CA -0.432 56.819 57.345 -0.158 0.000 1.183 215 W CB 0.234 29.606 29.460 -0.147 0.000 1.467 215 W HN 0.504 nan 8.180 nan 0.000 0.578 216 G N -0.221 108.730 108.800 0.253 0.000 2.635 216 G HA2 0.292 4.251 3.960 -0.001 0.000 0.194 216 G HA3 0.292 4.251 3.960 -0.001 0.000 0.194 216 G C -1.724 173.330 174.900 0.257 0.000 1.198 216 G CA 0.112 45.285 45.100 0.122 0.000 0.972 216 G HN 0.525 nan 8.290 nan 0.000 0.520 217 D N -0.550 119.924 120.400 0.124 0.000 2.697 217 D HA 0.639 5.278 4.640 -0.001 0.000 0.214 217 D C 0.736 177.074 176.300 0.064 0.000 1.252 217 D CA 0.404 54.466 54.000 0.103 0.000 1.090 217 D CB 1.122 41.975 40.800 0.088 0.000 1.203 217 D HN 0.612 nan 8.370 nan 0.000 0.626 218 A N 0.195 123.045 122.820 0.050 0.000 2.462 218 A HA 0.185 4.504 4.320 -0.001 0.000 0.243 218 A C 0.568 178.174 177.584 0.038 0.000 1.076 218 A CA -0.127 51.936 52.037 0.044 0.000 0.773 218 A CB -0.275 18.748 19.000 0.038 0.000 1.010 218 A HN 0.564 nan 8.150 nan 0.000 0.493 219 c N 3.066 121.692 118.600 0.044 0.000 2.250 219 c HA 0.358 4.927 4.570 -0.001 0.000 0.405 219 c C 1.707 175.814 174.090 0.029 0.000 1.516 219 c CA 1.461 57.814 56.329 0.040 0.000 1.412 219 c CB -2.216 40.333 42.510 0.066 0.000 2.534 219 c HN 2.255 nan 8.230 nan 0.000 0.621 220 G N 4.408 113.219 108.800 0.017 0.000 2.143 220 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.249 220 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.249 220 G C 0.277 175.185 174.900 0.013 0.000 0.981 220 G CA 0.246 45.354 45.100 0.013 0.000 0.665 220 G HN 1.855 nan 8.290 nan 0.000 0.528 221 A N 0.423 123.252 122.820 0.016 0.000 2.498 221 A HA 0.602 4.921 4.320 -0.001 0.000 0.239 221 A C 1.103 178.696 177.584 0.014 0.000 1.068 221 A CA 0.651 52.699 52.037 0.018 0.000 0.766 221 A CB 0.101 19.116 19.000 0.024 0.000 1.003 221 A HN 1.361 nan 8.150 nan 0.000 0.497 222 R N 2.390 122.898 120.500 0.013 0.000 2.734 222 R HA 0.167 4.507 4.340 -0.001 0.000 0.266 222 R C -0.229 176.079 176.300 0.014 0.000 1.044 222 R CA 0.061 56.168 56.100 0.011 0.000 1.128 222 R CB 0.050 30.357 30.300 0.011 0.000 1.010 222 R HN 0.705 nan 8.270 nan 0.000 0.461 223 N N 0.169 118.876 118.700 0.011 0.000 2.741 223 N HA -0.157 4.582 4.740 -0.001 0.000 0.251 223 N C -0.977 174.543 175.510 0.017 0.000 1.112 223 N CA 1.122 54.181 53.050 0.014 0.000 0.750 223 N CB -0.496 38.002 38.487 0.018 0.000 1.119 223 N HN 0.672 nan 8.380 nan 0.000 0.561 224 R N -0.853 119.653 120.500 0.010 0.000 2.638 224 R HA 0.247 4.587 4.340 -0.001 0.000 0.261 224 R C -2.602 173.686 176.300 -0.021 0.000 1.515 224 R CA -1.022 55.083 56.100 0.008 0.000 1.623 224 R CB 1.103 31.418 30.300 0.026 0.000 1.347 224 R HN 0.116 nan 8.270 nan 0.000 0.705 225 P HA 0.059 nan 4.420 nan 0.000 0.271 225 P C 0.587 177.829 177.300 -0.096 0.000 1.218 225 P CA 0.044 63.120 63.100 -0.040 0.000 0.780 225 P CB 0.828 32.513 31.700 -0.024 0.000 0.901 226 G N 1.364 110.119 108.800 -0.076 0.000 2.414 226 G HA2 0.307 4.266 3.960 -0.001 0.000 0.236 226 G HA3 0.307 4.266 3.960 -0.001 0.000 0.236 226 G C -0.319 174.389 174.900 -0.321 0.000 1.293 226 G CA -0.307 44.655 45.100 -0.230 0.000 0.869 226 G HN 0.361 nan 8.290 nan 0.000 0.556 227 V N 2.208 121.691 119.914 -0.718 0.000 2.483 227 V HA 0.498 4.618 4.120 -0.001 0.000 0.295 227 V C -0.806 174.831 176.094 -0.762 0.000 1.035 227 V CA -0.632 61.189 62.300 -0.797 0.000 0.896 227 V CB 1.018 31.823 31.823 -1.696 0.000 0.986 227 V HN 0.618 nan 8.190 nan 0.000 0.447 228 Y N 0.512 120.648 120.300 -0.274 0.000 2.477 228 Y HA 0.479 5.029 4.550 -0.000 0.000 0.347 228 Y C 0.636 176.509 175.900 -0.046 0.000 0.981 228 Y CA -0.834 57.189 58.100 -0.129 0.000 1.033 228 Y CB 2.034 40.431 38.460 -0.105 0.000 1.245 228 Y HN 0.548 nan 8.280 nan 0.000 0.455 229 T N 4.215 118.859 114.554 0.149 0.000 2.851 229 T HA 0.282 4.631 4.350 -0.001 0.000 0.298 229 T C 0.078 174.885 174.700 0.178 0.000 0.977 229 T CA -0.388 61.809 62.100 0.162 0.000 1.126 229 T CB 0.027 68.956 68.868 0.102 0.000 0.916 229 T HN 0.347 nan 8.240 nan 0.000 0.529 230 L N 3.182 124.519 121.223 0.191 0.000 2.433 230 L HA 0.204 4.544 4.340 -0.001 0.000 0.275 230 L C 1.721 178.725 176.870 0.224 0.000 1.128 230 L CA -0.566 54.369 54.840 0.158 0.000 0.875 230 L CB 0.455 42.586 42.059 0.120 0.000 1.171 230 L HN 0.860 nan 8.230 nan 0.000 0.463 231 A N 2.515 125.442 122.820 0.179 0.000 1.940 231 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 231 A C 2.359 180.069 177.584 0.210 0.000 1.176 231 A CA 1.908 54.076 52.037 0.219 0.000 0.631 231 A CB -0.510 18.581 19.000 0.151 0.000 0.814 231 A HN 0.873 nan 8.150 nan 0.000 0.446 232 S N -0.209 115.589 115.700 0.163 0.000 2.402 232 S HA -0.172 4.297 4.470 -0.001 0.000 0.233 232 S C 1.899 176.500 174.600 0.001 0.000 1.030 232 S CA 1.754 60.016 58.200 0.105 0.000 1.003 232 S CB -0.812 62.456 63.200 0.114 0.000 0.813 232 S HN 0.444 nan 8.310 nan 0.000 0.477 233 S N 0.490 116.141 115.700 -0.081 0.000 2.442 233 S HA 0.053 4.522 4.470 -0.001 0.000 0.236 233 S C 0.575 174.712 174.600 -0.771 0.000 1.007 233 S CA 0.901 58.849 58.200 -0.420 0.000 0.965 233 S CB -0.365 62.509 63.200 -0.544 0.000 0.773 233 S HN 0.786 nan 8.310 nan 0.000 0.504 234 Y N -0.271 120.066 120.300 0.062 0.000 2.557 234 Y HA 0.521 5.070 4.550 -0.002 0.000 0.247 234 Y C 1.807 177.844 175.900 0.228 0.000 1.164 234 Y CA -0.397 57.794 58.100 0.151 0.000 1.218 234 Y CB -0.404 38.146 38.460 0.149 0.000 1.210 234 Y HN 0.183 nan 8.280 nan 0.000 0.529 235 A N -0.172 122.760 122.820 0.186 0.000 1.902 235 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 235 A C 2.456 180.119 177.584 0.131 0.000 1.181 235 A CA 2.197 54.323 52.037 0.148 0.000 0.623 235 A CB -0.848 18.208 19.000 0.092 0.000 0.818 235 A HN 0.362 nan 8.150 nan 0.000 0.443 236 S N -1.897 113.880 115.700 0.128 0.000 2.356 236 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 236 S C 1.722 176.425 174.600 0.172 0.000 1.032 236 S CA 1.695 59.964 58.200 0.116 0.000 1.005 236 S CB -0.532 62.725 63.200 0.096 0.000 0.867 236 S HN 0.741 nan 8.310 nan 0.000 0.449 237 W N 1.795 123.144 121.300 0.083 0.000 2.358 237 W HA -0.034 4.625 4.660 -0.002 0.000 0.303 237 W C 1.769 178.323 176.519 0.059 0.000 1.208 237 W CA 1.534 58.950 57.345 0.118 0.000 1.274 237 W CB -0.555 29.076 29.460 0.286 0.000 1.138 237 W HN 0.328 nan 8.180 nan 0.000 0.515 238 I N 0.321 120.945 120.570 0.089 0.000 2.142 238 I HA -0.382 3.787 4.170 -0.001 0.000 0.240 238 I C 2.708 178.645 176.117 -0.300 0.000 1.078 238 I CA 2.096 63.261 61.300 -0.226 0.000 1.343 238 I CB -0.929 37.066 38.000 -0.007 0.000 1.046 238 I HN 0.114 nan 8.210 nan 0.000 0.405 239 Q N 0.334 120.049 119.800 -0.141 0.000 2.096 239 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 239 Q C 2.330 178.221 176.000 -0.182 0.000 0.982 239 Q CA 2.353 58.071 55.803 -0.143 0.000 0.850 239 Q CB -0.101 28.601 28.738 -0.059 0.000 0.901 239 Q HN 0.425 nan 8.270 nan 0.000 0.422 240 S N -0.265 115.336 115.700 -0.165 0.000 2.348 240 S HA -0.153 4.316 4.470 -0.001 0.000 0.221 240 S C 1.850 176.293 174.600 -0.263 0.000 1.033 240 S CA 1.252 59.354 58.200 -0.163 0.000 1.010 240 S CB -0.110 63.033 63.200 -0.095 0.000 0.891 240 S HN 0.281 nan 8.310 nan 0.000 0.442 241 K N 0.902 121.027 120.400 -0.459 0.000 2.032 241 K HA -0.017 4.302 4.320 -0.001 0.000 0.209 241 K C 2.195 178.509 176.600 -0.476 0.000 1.048 241 K CA 1.324 57.291 56.287 -0.534 0.000 0.927 241 K CB -1.274 30.675 32.500 -0.919 0.000 0.712 241 K HN 0.378 nan 8.250 nan 0.000 0.441 242 V N 1.265 120.820 119.914 -0.598 0.000 2.427 242 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 242 V C 2.204 178.122 176.094 -0.293 0.000 1.051 242 V CA 1.941 63.844 62.300 -0.662 0.000 1.048 242 V CB -0.672 30.656 31.823 -0.826 0.000 0.666 242 V HN 0.357 nan 8.190 nan 0.000 0.456 243 T N -0.575 113.846 114.554 -0.222 0.000 2.777 243 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 243 T C 1.859 176.517 174.700 -0.072 0.000 1.040 243 T CA 1.769 63.801 62.100 -0.113 0.000 1.141 243 T CB -0.101 68.712 68.868 -0.092 0.000 0.868 243 T HN 0.613 nan 8.240 nan 0.000 0.444 244 E N 0.442 120.589 120.200 -0.089 0.000 2.072 244 E HA -0.005 4.344 4.350 -0.001 0.000 0.190 244 E C 2.057 178.649 176.600 -0.013 0.000 0.982 244 E CA 0.617 56.989 56.400 -0.047 0.000 0.803 244 E CB -0.060 29.606 29.700 -0.056 0.000 0.755 244 E HN 0.411 nan 8.360 nan 0.000 0.453 245 L N -0.198 121.019 121.223 -0.011 0.000 2.209 245 L HA 0.027 4.366 4.340 -0.001 0.000 0.207 245 L C 1.640 178.598 176.870 0.146 0.000 1.094 245 L CA 0.576 55.467 54.840 0.084 0.000 0.790 245 L CB 0.296 42.451 42.059 0.160 0.000 0.932 245 L HN 0.148 nan 8.230 nan 0.000 0.447 246 Q N 0.826 120.711 119.800 0.142 0.000 3.557 246 Q HA 0.227 4.566 4.340 -0.001 0.000 0.264 246 Q C -2.566 173.497 176.000 0.105 0.000 0.850 246 Q CA -1.559 54.355 55.803 0.185 0.000 0.833 246 Q CB 1.210 30.199 28.738 0.417 0.000 1.505 246 Q HN 0.012 nan 8.270 nan 0.000 0.402 247 P HA 0.086 nan 4.420 nan 0.000 0.265 247 P C -0.065 177.259 177.300 0.040 0.000 1.193 247 P CA 0.098 63.216 63.100 0.029 0.000 0.765 247 P CB 0.982 32.693 31.700 0.018 0.000 0.823 248 R N 0.000 120.519 120.500 0.032 0.000 2.786 248 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 248 R CA 0.000 56.120 56.100 0.034 0.000 0.921 248 R CB 0.000 30.322 30.300 0.036 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535