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 1z5u_1_D DATA FIRST_RESID 5 DATA SEQUENCE PSTLNPGTNV AKLAEQAPVH WVSVAQIENS LTGRPPMAVG FDIDDTVLFS DATA SEQUENCE SPGFWRGKKT YSPDSDDYLK NPAFWEKMNN GWDEFSIPKE AARQLIDMHV DATA SEQUENCE RRGDSIYFVT GRSQTKTETV SKTLADNFHI PAANMNPVIF AGDKPEQNTK DATA SEQUENCE VQWLQEKNMR IFYGDSDNDI TAARDCGIRG IRILRAANST YKPLPQAGAF DATA SEQUENCE GEEVIVNSEY 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.303 177.300 0.005 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.704 31.700 0.006 0.000 0.726 6 S N -0.947 114.756 115.700 0.004 0.000 2.666 6 S HA 0.253 4.724 4.470 0.002 0.000 0.239 6 S C 0.365 174.967 174.600 0.003 0.000 1.031 6 S CA 0.004 58.206 58.200 0.004 0.000 1.015 6 S CB 0.418 63.620 63.200 0.004 0.000 0.981 6 S HN 0.070 nan 8.310 nan 0.000 0.547 7 T N 2.977 117.533 114.554 0.003 0.000 2.758 7 T HA 0.451 4.802 4.350 0.002 0.000 0.285 7 T C 0.781 175.482 174.700 0.002 0.000 0.981 7 T CA -0.553 61.548 62.100 0.003 0.000 0.965 7 T CB 1.683 70.553 68.868 0.003 0.000 0.927 7 T HN 0.084 nan 8.240 nan 0.000 0.448 8 L N 3.075 124.299 121.223 0.002 0.000 2.046 8 L HA 0.061 4.402 4.340 0.002 0.000 0.208 8 L C 0.634 177.504 176.870 0.001 0.000 1.077 8 L CA 1.733 56.573 54.840 0.001 0.000 0.747 8 L CB 0.010 42.070 42.059 0.001 0.000 0.896 8 L HN 0.542 nan 8.230 nan 0.000 0.432 9 N N -0.155 118.545 118.700 0.001 0.000 2.841 9 N HA 0.251 4.992 4.740 0.002 0.000 0.257 9 N C -1.771 173.739 175.510 0.001 0.000 1.396 9 N CA -0.596 52.454 53.050 0.000 0.000 0.823 9 N CB 0.808 39.296 38.487 0.000 0.000 1.162 9 N HN 0.261 nan 8.380 nan 0.000 0.503 10 P HA -0.011 nan 4.420 nan 0.000 0.220 10 P C 0.879 178.180 177.300 0.002 0.000 1.148 10 P CA 0.842 63.944 63.100 0.002 0.000 0.803 10 P CB 0.581 32.282 31.700 0.003 0.000 0.782 11 G N -0.729 108.072 108.800 0.001 0.000 2.692 11 G HA2 -0.119 3.842 3.960 0.002 0.000 0.248 11 G HA3 -0.119 3.842 3.960 0.002 0.000 0.248 11 G C -0.381 174.520 174.900 0.002 0.000 1.340 11 G CA 0.101 45.202 45.100 0.001 0.000 0.896 11 G HN 0.668 nan 8.290 nan 0.000 0.570 12 T N -1.200 113.355 114.554 0.002 0.000 2.661 12 T HA 0.626 4.977 4.350 0.002 0.000 0.305 12 T C -0.986 173.716 174.700 0.003 0.000 1.441 12 T CA 0.587 62.688 62.100 0.003 0.000 0.999 12 T CB 1.384 70.254 68.868 0.003 0.000 1.650 12 T HN 2.120 nan 8.240 nan 0.000 0.489 13 N N -0.554 118.148 118.700 0.003 0.000 2.494 13 N HA 0.434 5.175 4.740 0.002 0.000 0.270 13 N C 0.368 175.880 175.510 0.004 0.000 1.285 13 N CA -0.618 52.434 53.050 0.003 0.000 0.812 13 N CB 1.125 39.614 38.487 0.004 0.000 1.557 13 N HN 0.300 nan 8.380 nan 0.000 0.487 14 V N 0.206 120.122 119.914 0.003 0.000 2.594 14 V HA -0.119 4.002 4.120 0.002 0.000 0.253 14 V C 2.043 178.140 176.094 0.006 0.000 1.069 14 V CA 2.452 64.754 62.300 0.004 0.000 1.082 14 V CB -1.105 30.719 31.823 0.003 0.000 0.680 14 V HN 0.862 nan 8.190 nan 0.000 0.469 15 A N -0.283 122.541 122.820 0.006 0.000 1.929 15 A HA -0.177 4.144 4.320 0.002 0.000 0.216 15 A C 2.178 179.768 177.584 0.010 0.000 1.176 15 A CA 1.914 53.956 52.037 0.008 0.000 0.628 15 A CB -0.488 18.517 19.000 0.007 0.000 0.816 15 A HN 0.500 nan 8.150 nan 0.000 0.444 16 K N 0.219 120.625 120.400 0.009 0.000 2.103 16 K HA 0.087 4.408 4.320 0.002 0.000 0.204 16 K C 1.668 178.275 176.600 0.012 0.000 1.052 16 K CA 1.132 57.425 56.287 0.011 0.000 0.945 16 K CB -0.570 31.935 32.500 0.009 0.000 0.722 16 K HN 0.455 nan 8.250 nan 0.000 0.443 17 L N -0.250 120.978 121.223 0.009 0.000 2.093 17 L HA -0.072 4.269 4.340 0.002 0.000 0.208 17 L C 2.129 179.004 176.870 0.010 0.000 1.085 17 L CA 1.333 56.178 54.840 0.008 0.000 0.755 17 L CB -0.410 41.652 42.059 0.004 0.000 0.904 17 L HN 0.239 nan 8.230 nan 0.000 0.435 18 A N -1.103 121.724 122.820 0.011 0.000 2.238 18 A HA -0.019 4.302 4.320 0.002 0.000 0.210 18 A C 0.958 178.555 177.584 0.021 0.000 1.179 18 A CA -0.241 51.804 52.037 0.013 0.000 0.827 18 A CB -0.269 18.738 19.000 0.011 0.000 0.856 18 A HN 0.330 nan 8.150 nan 0.000 0.488 19 E N 1.258 121.472 120.200 0.023 0.000 2.558 19 E HA 0.041 4.392 4.350 0.002 0.000 0.255 19 E C -0.556 176.072 176.600 0.046 0.000 0.968 19 E CA 0.309 56.728 56.400 0.030 0.000 0.939 19 E CB 0.268 29.984 29.700 0.026 0.000 0.921 19 E HN 0.326 nan 8.360 nan 0.000 0.477 20 Q N 1.635 121.469 119.800 0.057 0.000 2.365 20 Q HA 0.479 4.820 4.340 0.002 0.000 0.269 20 Q C -0.864 175.191 176.000 0.091 0.000 1.061 20 Q CA -0.762 55.095 55.803 0.090 0.000 0.816 20 Q CB 2.098 30.898 28.738 0.103 0.000 1.325 20 Q HN 0.625 nan 8.270 nan 0.000 0.446 21 A N 3.376 126.270 122.820 0.122 0.000 2.371 21 A HA 0.497 4.818 4.320 0.002 0.000 0.257 21 A C -1.900 175.727 177.584 0.071 0.000 1.089 21 A CA -1.083 51.003 52.037 0.081 0.000 0.794 21 A CB -0.175 18.875 19.000 0.083 0.000 1.029 21 A HN 0.441 nan 8.150 nan 0.000 0.488 22 P HA 0.303 nan 4.420 nan 0.000 0.252 22 P C -0.961 176.312 177.300 -0.045 0.000 1.727 22 P CA 0.180 63.283 63.100 0.004 0.000 1.134 22 P CB 0.167 31.863 31.700 -0.007 0.000 1.876 23 V N 2.909 122.778 119.914 -0.076 0.000 2.769 23 V HA 0.236 4.357 4.120 0.002 0.000 0.312 23 V C 0.247 176.206 176.094 -0.225 0.000 1.061 23 V CA -0.843 61.299 62.300 -0.264 0.000 0.931 23 V CB 2.098 33.547 31.823 -0.622 0.000 1.010 23 V HN 0.498 nan 8.190 nan 0.000 0.433 24 H N 3.149 122.027 119.070 -0.320 0.000 2.914 24 H HA 0.245 4.802 4.556 0.002 0.000 0.264 24 H C -1.036 174.188 175.328 -0.174 0.000 1.433 24 H CA -0.705 55.245 56.048 -0.165 0.000 1.342 24 H CB 0.203 29.912 29.762 -0.088 0.000 1.582 24 H HN 0.647 nan 8.280 nan 0.000 0.525 25 W N 5.197 126.629 121.300 0.220 0.000 2.261 25 W HA 0.321 4.981 4.660 0.001 0.000 0.323 25 W C -0.246 176.327 176.519 0.091 0.000 1.243 25 W CA -0.441 56.965 57.345 0.102 0.000 1.210 25 W CB 0.965 30.473 29.460 0.080 0.000 1.149 25 W HN 0.271 nan 8.180 nan 0.000 0.562 26 V N -0.003 120.071 119.914 0.268 0.000 3.130 26 V HA 0.828 4.949 4.120 0.002 0.000 0.310 26 V C -0.265 175.913 176.094 0.141 0.000 1.158 26 V CA -1.144 61.245 62.300 0.148 0.000 1.029 26 V CB 1.360 33.190 31.823 0.013 0.000 1.057 26 V HN 0.558 nan 8.190 nan 0.000 0.436 27 S N 0.663 116.420 115.700 0.096 0.000 2.704 27 S HA 0.636 5.107 4.470 0.002 0.000 0.305 27 S C 0.740 175.370 174.600 0.050 0.000 1.107 27 S CA -0.078 58.162 58.200 0.067 0.000 0.993 27 S CB 1.509 64.738 63.200 0.049 0.000 1.110 27 S HN 1.069 nan 8.310 nan 0.000 0.534 28 V N 1.409 121.342 119.914 0.030 0.000 2.343 28 V HA -0.124 3.997 4.120 0.002 0.000 0.247 28 V C 2.995 179.094 176.094 0.008 0.000 1.051 28 V CA 2.356 64.665 62.300 0.014 0.000 1.036 28 V CB -1.737 30.082 31.823 -0.007 0.000 0.654 28 V HN 1.001 nan 8.190 nan 0.000 0.451 29 A N -0.775 122.052 122.820 0.012 0.000 1.933 29 A HA -0.294 4.027 4.320 0.002 0.000 0.218 29 A C 2.196 179.792 177.584 0.019 0.000 1.175 29 A CA 1.979 54.023 52.037 0.011 0.000 0.628 29 A CB -0.457 18.551 19.000 0.015 0.000 0.814 29 A HN 0.627 nan 8.150 nan 0.000 0.444 30 Q N -0.639 119.180 119.800 0.032 0.000 2.119 30 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 30 Q C 2.012 178.033 176.000 0.035 0.000 0.972 30 Q CA 1.329 57.157 55.803 0.041 0.000 0.847 30 Q CB -0.264 28.510 28.738 0.060 0.000 0.903 30 Q HN 0.750 nan 8.270 nan 0.000 0.433 31 I N 0.618 121.208 120.570 0.034 0.000 2.179 31 I HA -0.281 3.890 4.170 0.002 0.000 0.242 31 I C 2.476 178.603 176.117 0.017 0.000 1.088 31 I CA 1.284 62.606 61.300 0.036 0.000 1.357 31 I CB -0.306 37.734 38.000 0.066 0.000 1.051 31 I HN 0.297 nan 8.210 nan 0.000 0.409 32 E N 1.339 121.535 120.200 -0.006 0.000 2.085 32 E HA -0.299 4.052 4.350 0.002 0.000 0.194 32 E C 2.076 178.676 176.600 0.000 0.000 0.994 32 E CA 1.480 57.866 56.400 -0.023 0.000 0.801 32 E CB -0.162 29.517 29.700 -0.034 0.000 0.743 32 E HN 0.396 nan 8.360 nan 0.000 0.453 33 N N 0.328 119.034 118.700 0.010 0.000 2.166 33 N HA -0.157 4.584 4.740 0.002 0.000 0.186 33 N C 1.770 177.292 175.510 0.020 0.000 1.019 33 N CA 1.617 54.677 53.050 0.016 0.000 0.856 33 N CB -0.118 38.381 38.487 0.021 0.000 0.993 33 N HN 0.204 nan 8.380 nan 0.000 0.426 34 S N -0.275 115.439 115.700 0.024 0.000 2.607 34 S HA 0.070 4.541 4.470 0.002 0.000 0.224 34 S C 1.649 176.264 174.600 0.025 0.000 0.969 34 S CA 0.098 58.313 58.200 0.026 0.000 0.927 34 S CB -0.117 63.100 63.200 0.029 0.000 0.772 34 S HN 0.341 nan 8.310 nan 0.000 0.533 35 L N 0.819 122.056 121.223 0.024 0.000 2.766 35 L HA 0.228 4.569 4.340 0.002 0.000 0.242 35 L C 0.269 177.155 176.870 0.027 0.000 1.136 35 L CA -0.216 54.642 54.840 0.031 0.000 0.933 35 L CB -0.095 41.988 42.059 0.040 0.000 1.241 35 L HN 0.160 nan 8.230 nan 0.000 0.522 36 T N 0.763 115.330 114.554 0.021 0.000 2.905 36 T HA 0.216 4.567 4.350 0.002 0.000 0.299 36 T C 1.260 175.972 174.700 0.020 0.000 1.024 36 T CA 1.301 63.412 62.100 0.019 0.000 1.151 36 T CB 0.867 69.745 68.868 0.016 0.000 0.987 36 T HN 0.608 nan 8.240 nan 0.000 0.535 37 G N 3.094 111.906 108.800 0.020 0.000 2.284 37 G HA2 -0.237 3.724 3.960 0.002 0.000 0.247 37 G HA3 -0.237 3.724 3.960 0.002 0.000 0.247 37 G C 0.360 175.273 174.900 0.022 0.000 1.012 37 G CA -0.428 44.683 45.100 0.019 0.000 0.618 37 G HN 0.635 nan 8.290 nan 0.000 0.521 38 R N 1.527 122.043 120.500 0.027 0.000 2.491 38 R HA 0.428 4.769 4.340 0.002 0.000 0.283 38 R C -2.185 174.136 176.300 0.035 0.000 1.072 38 R CA -1.252 54.866 56.100 0.030 0.000 1.048 38 R CB 0.139 30.461 30.300 0.037 0.000 0.983 38 R HN 0.262 nan 8.270 nan 0.000 0.450 39 P HA 0.253 nan 4.420 nan 0.000 0.276 39 P C -2.384 174.943 177.300 0.045 0.000 1.244 39 P CA -1.453 61.667 63.100 0.034 0.000 0.801 39 P CB -0.061 31.656 31.700 0.027 0.000 1.006 40 P HA -0.001 nan 4.420 nan 0.000 0.263 40 P C -0.384 176.950 177.300 0.057 0.000 1.168 40 P CA 0.970 64.106 63.100 0.059 0.000 0.759 40 P CB 0.042 31.773 31.700 0.052 0.000 0.782 41 M N 0.807 120.448 119.600 0.068 0.000 2.716 41 M HA 0.816 5.297 4.480 0.002 0.000 0.278 41 M C -1.447 174.894 176.300 0.068 0.000 1.281 41 M CA -1.374 53.961 55.300 0.057 0.000 0.814 41 M CB 2.104 34.731 32.600 0.045 0.000 1.719 41 M HN 0.168 nan 8.290 nan 0.000 0.457 42 A N 1.641 124.504 122.820 0.072 0.000 2.301 42 A HA 0.717 5.038 4.320 0.002 0.000 0.298 42 A C -0.316 177.300 177.584 0.053 0.000 1.185 42 A CA -0.565 51.550 52.037 0.130 0.000 0.830 42 A CB 0.371 19.462 19.000 0.152 0.000 1.112 42 A HN 1.210 nan 8.150 nan 0.000 0.508 43 V N 0.172 120.117 119.914 0.051 0.000 2.962 43 V HA 1.000 5.121 4.120 0.002 0.000 0.313 43 V C 0.127 176.238 176.094 0.029 0.000 1.099 43 V CA -0.086 62.168 62.300 -0.077 0.000 0.971 43 V CB 1.520 33.136 31.823 -0.346 0.000 1.028 43 V HN 1.355 nan 8.190 nan 0.000 0.430 44 G N 1.382 110.181 108.800 -0.002 0.000 2.533 44 G HA2 0.808 4.769 3.960 0.002 0.000 0.304 44 G HA3 0.808 4.769 3.960 0.002 0.000 0.304 44 G C -1.908 172.879 174.900 -0.189 0.000 1.263 44 G CA -0.704 44.491 45.100 0.158 0.000 0.964 44 G HN 0.609 nan 8.290 nan 0.000 0.479 45 F N -0.202 119.648 119.950 -0.167 0.000 2.569 45 F HA 0.354 4.882 4.527 0.002 0.000 0.312 45 F C 0.023 175.742 175.800 -0.135 0.000 1.109 45 F CA -0.776 57.060 58.000 -0.273 0.000 0.919 45 F CB 2.619 41.537 39.000 -0.136 0.000 1.211 45 F HN 0.579 nan 8.300 nan 0.000 0.446 46 D N 1.671 122.007 120.400 -0.106 0.000 2.358 46 D HA 0.324 4.965 4.640 0.002 0.000 0.244 46 D C 0.647 177.077 176.300 0.216 0.000 1.163 46 D CA 0.110 54.182 54.000 0.120 0.000 0.945 46 D CB 0.909 41.750 40.800 0.067 0.000 1.152 46 D HN 0.467 nan 8.370 nan 0.000 0.451 47 I N -0.282 120.401 120.570 0.188 0.000 2.726 47 I HA 0.024 4.195 4.170 0.002 0.000 0.243 47 I C 0.247 176.448 176.117 0.139 0.000 1.082 47 I CA -0.073 61.317 61.300 0.151 0.000 1.447 47 I CB -0.129 37.922 38.000 0.084 0.000 1.250 47 I HN 0.340 nan 8.210 nan 0.000 0.453 48 D N 2.831 123.310 120.400 0.132 0.000 2.401 48 D HA -0.020 4.621 4.640 0.002 0.000 0.254 48 D C -0.100 176.270 176.300 0.116 0.000 1.192 48 D CA 0.774 54.836 54.000 0.102 0.000 0.885 48 D CB 0.767 41.580 40.800 0.022 0.000 1.147 48 D HN 0.237 nan 8.370 nan 0.000 0.478 49 D N 1.192 121.675 120.400 0.138 0.000 3.046 49 D HA -0.152 4.489 4.640 0.002 0.000 0.210 49 D C 0.899 177.307 176.300 0.179 0.000 1.124 49 D CA 1.307 55.419 54.000 0.187 0.000 0.986 49 D CB -0.820 40.092 40.800 0.188 0.000 1.118 49 D HN 0.409 nan 8.370 nan 0.000 0.416 50 T N -1.557 113.095 114.554 0.163 0.000 3.114 50 T HA 0.177 4.528 4.350 0.002 0.000 0.240 50 T C 1.830 176.618 174.700 0.146 0.000 0.983 50 T CA 0.790 62.981 62.100 0.152 0.000 1.151 50 T CB 0.793 69.752 68.868 0.151 0.000 0.974 50 T HN 0.022 nan 8.240 nan 0.000 0.442 51 V N 0.479 120.477 119.914 0.141 0.000 3.307 51 V HA 0.459 4.580 4.120 0.002 0.000 0.244 51 V C 0.029 176.270 176.094 0.245 0.000 1.196 51 V CA 0.456 62.815 62.300 0.098 0.000 1.132 51 V CB 0.413 32.208 31.823 -0.047 0.000 0.875 51 V HN 0.263 nan 8.190 nan 0.000 0.468 52 L N -0.563 120.790 121.223 0.216 0.000 2.408 52 L HA 0.490 4.831 4.340 0.002 0.000 0.268 52 L C -1.164 175.863 176.870 0.263 0.000 0.986 52 L CA -0.632 54.353 54.840 0.241 0.000 0.820 52 L CB 2.472 44.646 42.059 0.192 0.000 1.303 52 L HN 0.129 nan 8.230 nan 0.000 0.411 53 F N 2.448 122.486 119.950 0.147 0.000 2.423 53 F HA 0.168 4.696 4.527 0.001 0.000 0.356 53 F C 1.093 176.998 175.800 0.175 0.000 1.170 53 F CA -0.431 57.655 58.000 0.143 0.000 1.163 53 F CB 0.713 39.787 39.000 0.124 0.000 1.318 53 F HN 0.488 nan 8.300 nan 0.000 0.569 54 S N 0.872 116.507 115.700 -0.109 0.000 2.557 54 S HA 0.012 4.483 4.470 0.002 0.000 0.223 54 S C 1.790 176.416 174.600 0.043 0.000 0.969 54 S CA 0.227 58.465 58.200 0.064 0.000 0.927 54 S CB -0.090 63.280 63.200 0.284 0.000 0.806 54 S HN 0.513 nan 8.310 nan 0.000 0.489 55 S N 3.611 119.056 115.700 -0.425 0.000 2.407 55 S HA -0.037 4.434 4.470 0.002 0.000 0.235 55 S C -0.799 173.835 174.600 0.056 0.000 1.036 55 S CA 1.646 59.711 58.200 -0.225 0.000 1.013 55 S CB -1.315 61.562 63.200 -0.539 0.000 0.820 55 S HN 0.501 nan 8.310 nan 0.000 0.476 56 P HA -0.093 nan 4.420 nan 0.000 0.216 56 P C 1.674 179.024 177.300 0.083 0.000 1.153 56 P CA 1.433 64.589 63.100 0.093 0.000 0.858 56 P CB -0.403 31.358 31.700 0.101 0.000 0.789 57 G N -1.754 107.149 108.800 0.172 0.000 2.403 57 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 57 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 57 G C 1.160 176.220 174.900 0.266 0.000 1.154 57 G CA 0.261 45.465 45.100 0.173 0.000 0.784 57 G HN 0.155 nan 8.290 nan 0.000 0.538 58 F N -0.440 119.676 119.950 0.277 0.000 2.234 58 F HA 0.098 4.626 4.527 0.001 0.000 0.299 58 F C 2.319 178.109 175.800 -0.016 0.000 1.087 58 F CA 0.485 58.630 58.000 0.242 0.000 1.340 58 F CB -0.231 38.919 39.000 0.250 0.000 1.031 58 F HN 0.294 nan 8.300 nan 0.000 0.500 59 W N 1.517 122.824 121.300 0.011 0.000 2.379 59 W HA -0.180 4.481 4.660 0.001 0.000 0.307 59 W C 2.458 178.821 176.519 -0.260 0.000 1.200 59 W CA 1.451 58.715 57.345 -0.135 0.000 1.297 59 W CB -0.518 28.883 29.460 -0.097 0.000 1.140 59 W HN -0.025 nan 8.180 nan 0.000 0.507 60 R N 0.684 120.953 120.500 -0.385 0.000 2.120 60 R HA -0.094 4.247 4.340 0.002 0.000 0.234 60 R C 2.480 178.485 176.300 -0.492 0.000 1.123 60 R CA 1.898 57.632 56.100 -0.609 0.000 0.975 60 R CB -0.944 28.868 30.300 -0.814 0.000 0.866 60 R HN 0.220 nan 8.270 nan 0.000 0.446 61 G N 1.036 109.667 108.800 -0.282 0.000 2.421 61 G HA2 -0.323 3.638 3.960 0.002 0.000 0.216 61 G HA3 -0.323 3.638 3.960 0.002 0.000 0.216 61 G C 1.369 175.844 174.900 -0.709 0.000 1.171 61 G CA 0.935 45.931 45.100 -0.172 0.000 0.775 61 G HN 0.339 nan 8.290 nan 0.000 0.543 62 K N 0.505 120.150 120.400 -1.259 0.000 2.026 62 K HA -0.052 4.269 4.320 0.002 0.000 0.208 62 K C 2.495 178.665 176.600 -0.716 0.000 1.048 62 K CA 1.302 56.809 56.287 -1.301 0.000 0.929 62 K CB -0.190 31.646 32.500 -1.107 0.000 0.713 62 K HN 0.187 nan 8.250 nan 0.000 0.439 63 K N -0.259 119.676 120.400 -0.775 0.000 2.103 63 K HA -0.113 4.208 4.320 0.002 0.000 0.207 63 K C 2.053 178.375 176.600 -0.463 0.000 1.048 63 K CA 1.950 57.854 56.287 -0.638 0.000 0.930 63 K CB -0.087 31.954 32.500 -0.766 0.000 0.716 63 K HN 0.243 nan 8.250 nan 0.000 0.444 64 T N -0.213 114.054 114.554 -0.478 0.000 2.809 64 T HA -0.080 4.271 4.350 0.002 0.000 0.260 64 T C 1.356 175.683 174.700 -0.622 0.000 1.039 64 T CA 1.221 62.993 62.100 -0.547 0.000 1.141 64 T CB -0.138 68.346 68.868 -0.641 0.000 0.869 64 T HN 0.215 nan 8.240 nan 0.000 0.437 65 Y N 0.639 120.845 120.300 -0.156 0.000 2.524 65 Y HA 0.391 4.942 4.550 0.001 0.000 0.270 65 Y C 1.014 176.869 175.900 -0.075 0.000 1.094 65 Y CA -0.324 57.728 58.100 -0.081 0.000 1.276 65 Y CB 0.717 39.169 38.460 -0.015 0.000 1.130 65 Y HN -0.036 nan 8.280 nan 0.000 0.536 66 S N 0.305 115.996 115.700 -0.015 0.000 2.386 66 S HA 0.239 4.710 4.470 0.002 0.000 0.152 66 S C -2.405 172.131 174.600 -0.108 0.000 1.511 66 S CA -0.748 57.449 58.200 -0.005 0.000 1.246 66 S CB 1.065 64.338 63.200 0.121 0.000 1.338 66 S HN -0.049 nan 8.310 nan 0.000 0.409 67 P HA -0.063 nan 4.420 nan 0.000 0.218 67 P C 0.593 177.841 177.300 -0.087 0.000 1.149 67 P CA 1.072 64.073 63.100 -0.164 0.000 0.817 67 P CB 0.137 31.747 31.700 -0.149 0.000 0.785 68 D N -1.350 119.027 120.400 -0.038 0.000 2.339 68 D HA 0.073 4.714 4.640 0.002 0.000 0.217 68 D C 0.934 177.250 176.300 0.027 0.000 1.050 68 D CA 0.548 54.546 54.000 -0.003 0.000 0.856 68 D CB 0.328 41.130 40.800 0.003 0.000 0.922 68 D HN 0.286 nan 8.370 nan 0.000 0.518 69 S N -0.833 114.893 115.700 0.042 0.000 2.815 69 S HA 0.246 4.717 4.470 0.002 0.000 0.296 69 S C -0.754 173.941 174.600 0.158 0.000 1.224 69 S CA -0.745 57.507 58.200 0.086 0.000 0.938 69 S CB 1.583 64.827 63.200 0.075 0.000 1.285 69 S HN -0.240 nan 8.310 nan 0.000 0.549 70 D N 0.510 121.012 120.400 0.169 0.000 2.501 70 D HA 0.261 4.902 4.640 0.002 0.000 0.226 70 D C -0.113 176.237 176.300 0.083 0.000 1.198 70 D CA -0.022 54.106 54.000 0.213 0.000 0.830 70 D CB 0.088 40.963 40.800 0.125 0.000 1.014 70 D HN 0.395 nan 8.370 nan 0.000 0.496 71 D N 0.267 120.739 120.400 0.121 0.000 2.263 71 D HA -0.167 4.474 4.640 0.002 0.000 0.208 71 D C 1.983 178.301 176.300 0.030 0.000 0.971 71 D CA 0.630 54.668 54.000 0.064 0.000 0.867 71 D CB -0.130 40.716 40.800 0.077 0.000 0.929 71 D HN 0.500 nan 8.370 nan 0.000 0.492 72 Y N 0.351 120.598 120.300 -0.089 0.000 2.315 72 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 72 Y C 1.936 177.679 175.900 -0.262 0.000 1.154 72 Y CA 0.572 58.541 58.100 -0.218 0.000 1.229 72 Y CB -1.061 37.182 38.460 -0.362 0.000 0.980 72 Y HN -0.080 nan 8.280 nan 0.000 0.540 73 L N 0.332 121.046 121.223 -0.849 0.000 2.456 73 L HA -0.073 4.268 4.340 0.002 0.000 0.224 73 L C 1.542 178.529 176.870 0.194 0.000 1.148 73 L CA 1.347 55.935 54.840 -0.421 0.000 0.825 73 L CB -0.334 41.523 42.059 -0.336 0.000 0.937 73 L HN 0.273 nan 8.230 nan 0.000 0.450 74 K N -1.407 119.047 120.400 0.089 0.000 2.374 74 K HA 0.105 4.426 4.320 0.002 0.000 0.202 74 K C 0.415 177.102 176.600 0.146 0.000 1.040 74 K CA -0.248 56.145 56.287 0.177 0.000 1.085 74 K CB 0.338 32.892 32.500 0.090 0.000 0.873 74 K HN 0.022 nan 8.250 nan 0.000 0.539 75 N N 2.202 120.937 118.700 0.058 0.000 2.422 75 N HA 0.090 4.831 4.740 0.002 0.000 0.264 75 N C -2.166 173.337 175.510 -0.012 0.000 1.063 75 N CA -1.843 51.186 53.050 -0.036 0.000 0.959 75 N CB 1.458 39.830 38.487 -0.193 0.000 1.087 75 N HN -0.168 nan 8.380 nan 0.000 0.483 76 P HA -0.045 nan 4.420 nan 0.000 0.220 76 P C 0.743 177.989 177.300 -0.089 0.000 1.148 76 P CA 0.937 64.065 63.100 0.048 0.000 0.803 76 P CB 0.301 32.009 31.700 0.014 0.000 0.782 77 A N -0.887 121.806 122.820 -0.210 0.000 1.930 77 A HA -0.197 4.124 4.320 0.002 0.000 0.217 77 A C 2.040 179.363 177.584 -0.435 0.000 1.175 77 A CA 1.220 53.087 52.037 -0.283 0.000 0.627 77 A CB -1.761 17.079 19.000 -0.267 0.000 0.815 77 A HN 0.160 nan 8.150 nan 0.000 0.443 78 F N -0.516 118.952 119.950 -0.803 0.000 2.102 78 F HA -0.171 4.358 4.527 0.002 0.000 0.298 78 F C 1.931 177.350 175.800 -0.634 0.000 1.105 78 F CA 1.381 58.926 58.000 -0.759 0.000 1.239 78 F CB -0.865 37.664 39.000 -0.785 0.000 0.991 78 F HN 0.389 nan 8.300 nan 0.000 0.474 79 W N 1.155 122.039 121.300 -0.692 0.000 2.350 79 W HA -0.156 4.504 4.660 0.001 0.000 0.289 79 W C 2.421 178.597 176.519 -0.572 0.000 1.215 79 W CA 0.966 57.885 57.345 -0.709 0.000 1.236 79 W CB -0.372 28.859 29.460 -0.381 0.000 1.130 79 W HN 0.011 nan 8.180 nan 0.000 0.541 80 E N 0.797 120.831 120.200 -0.277 0.000 2.058 80 E HA -0.197 4.154 4.350 0.002 0.000 0.194 80 E C 1.985 178.348 176.600 -0.395 0.000 0.997 80 E CA 1.303 57.542 56.400 -0.268 0.000 0.801 80 E CB -0.462 29.110 29.700 -0.213 0.000 0.746 80 E HN 0.315 nan 8.360 nan 0.000 0.450 81 K N 0.314 120.342 120.400 -0.620 0.000 2.057 81 K HA -0.070 4.251 4.320 0.002 0.000 0.206 81 K C 2.148 178.151 176.600 -0.995 0.000 1.050 81 K CA 0.717 56.409 56.287 -0.992 0.000 0.935 81 K CB -0.420 31.074 32.500 -1.677 0.000 0.715 81 K HN 0.086 nan 8.250 nan 0.000 0.439 82 M N 2.086 121.155 119.600 -0.885 0.000 2.117 82 M HA -0.091 4.390 4.480 0.002 0.000 0.262 82 M C 1.036 177.250 176.300 -0.143 0.000 1.065 82 M CA 1.590 56.617 55.300 -0.454 0.000 1.114 82 M CB -0.255 31.855 32.600 -0.817 0.000 1.361 82 M HN 0.024 nan 8.290 nan 0.000 0.408 83 N N 0.000 118.614 118.700 -0.144 0.000 2.412 83 N HA 0.056 4.797 4.740 0.002 0.000 0.184 83 N C -0.179 175.300 175.510 -0.051 0.000 1.101 83 N CA 0.441 53.481 53.050 -0.016 0.000 0.881 83 N CB -0.097 38.357 38.487 -0.054 0.000 0.969 83 N HN 0.450 nan 8.380 nan 0.000 0.459 84 N N -0.406 118.221 118.700 -0.122 0.000 2.553 84 N HA 0.258 4.999 4.740 0.002 0.000 0.298 84 N C 0.550 176.017 175.510 -0.072 0.000 1.596 84 N CA 0.114 53.107 53.050 -0.096 0.000 0.910 84 N CB 1.657 40.069 38.487 -0.126 0.000 1.336 84 N HN 0.241 nan 8.380 nan 0.000 0.497 85 G N -0.282 108.514 108.800 -0.007 0.000 3.505 85 G HA2 -0.158 3.803 3.960 0.002 0.000 0.210 85 G HA3 -0.158 3.803 3.960 0.002 0.000 0.210 85 G C 0.404 175.469 174.900 0.274 0.000 1.047 85 G CA -0.431 44.717 45.100 0.080 0.000 0.884 85 G HN 0.211 nan 8.290 nan 0.000 0.434 86 W N 2.635 123.993 121.300 0.097 0.000 2.468 86 W HA 0.231 4.891 4.660 0.001 0.000 0.262 86 W C 1.371 178.018 176.519 0.213 0.000 1.241 86 W CA 0.889 58.360 57.345 0.210 0.000 1.232 86 W CB -0.218 29.334 29.460 0.154 0.000 1.124 86 W HN 0.208 nan 8.180 nan 0.000 0.597 87 D N 0.038 120.632 120.400 0.324 0.000 2.378 87 D HA -0.098 4.543 4.640 0.002 0.000 0.227 87 D C 1.608 177.984 176.300 0.126 0.000 1.012 87 D CA 0.654 54.791 54.000 0.228 0.000 0.905 87 D CB 0.042 40.941 40.800 0.165 0.000 0.895 87 D HN 0.216 nan 8.370 nan 0.000 0.532 88 E N -0.353 119.885 120.200 0.063 0.000 2.274 88 E HA -0.083 4.268 4.350 0.002 0.000 0.194 88 E C 1.109 177.563 176.600 -0.242 0.000 0.996 88 E CA 0.421 56.735 56.400 -0.144 0.000 0.840 88 E CB -0.044 29.488 29.700 -0.281 0.000 0.772 88 E HN 0.386 nan 8.360 nan 0.000 0.491 89 F N 0.468 120.477 119.950 0.098 0.000 2.727 89 F HA 0.135 4.664 4.527 0.003 0.000 0.302 89 F C 0.867 176.735 175.800 0.113 0.000 1.097 89 F CA -0.066 57.982 58.000 0.080 0.000 1.330 89 F CB 0.390 39.414 39.000 0.041 0.000 1.084 89 F HN -0.330 nan 8.300 nan 0.000 0.578 90 S N 1.213 117.064 115.700 0.250 0.000 2.545 90 S HA 0.434 4.905 4.470 0.002 0.000 0.275 90 S C 0.023 174.739 174.600 0.193 0.000 1.299 90 S CA -0.335 58.004 58.200 0.232 0.000 1.048 90 S CB 0.717 64.039 63.200 0.204 0.000 0.938 90 S HN 0.010 nan 8.310 nan 0.000 0.496 91 I N 4.926 125.657 120.570 0.269 0.000 2.312 91 I HA 0.291 4.462 4.170 0.002 0.000 0.290 91 I C -2.310 173.919 176.117 0.188 0.000 1.008 91 I CA -2.483 58.941 61.300 0.206 0.000 1.226 91 I CB 1.200 39.340 38.000 0.233 0.000 1.371 91 I HN 0.316 nan 8.210 nan 0.000 0.468 92 P HA 0.089 nan 4.420 nan 0.000 0.269 92 P C -1.034 176.361 177.300 0.157 0.000 1.209 92 P CA -0.249 62.891 63.100 0.066 0.000 0.776 92 P CB 0.468 31.987 31.700 -0.301 0.000 0.876 93 K N 2.526 123.086 120.400 0.268 0.000 2.156 93 K HA 0.155 4.476 4.320 0.002 0.000 0.271 93 K C 1.109 177.819 176.600 0.184 0.000 0.995 93 K CA -0.542 55.863 56.287 0.196 0.000 0.890 93 K CB 1.045 33.647 32.500 0.170 0.000 1.073 93 K HN 0.370 nan 8.250 nan 0.000 0.454 94 E N 1.649 121.916 120.200 0.111 0.000 2.077 94 E HA -0.201 4.150 4.350 0.002 0.000 0.193 94 E C 1.852 178.470 176.600 0.030 0.000 0.989 94 E CA 1.305 57.757 56.400 0.088 0.000 0.800 94 E CB -0.241 29.517 29.700 0.096 0.000 0.746 94 E HN 0.763 nan 8.360 nan 0.000 0.452 95 A N 1.561 124.344 122.820 -0.061 0.000 1.940 95 A HA -0.119 4.202 4.320 0.002 0.000 0.219 95 A C 2.414 179.983 177.584 -0.024 0.000 1.176 95 A CA 2.097 54.091 52.037 -0.072 0.000 0.631 95 A CB -0.503 18.433 19.000 -0.108 0.000 0.814 95 A HN 0.275 nan 8.150 nan 0.000 0.446 96 A N -0.387 122.439 122.820 0.011 0.000 1.897 96 A HA -0.099 4.222 4.320 0.002 0.000 0.215 96 A C 2.213 179.743 177.584 -0.089 0.000 1.181 96 A CA 1.280 53.266 52.037 -0.084 0.000 0.620 96 A CB -0.433 18.492 19.000 -0.126 0.000 0.821 96 A HN 0.535 nan 8.150 nan 0.000 0.443 97 R N -0.482 120.132 120.500 0.189 0.000 2.091 97 R HA -0.194 4.147 4.340 0.002 0.000 0.238 97 R C 2.448 178.806 176.300 0.097 0.000 1.136 97 R CA 1.884 58.146 56.100 0.269 0.000 0.959 97 R CB -0.355 30.104 30.300 0.266 0.000 0.856 97 R HN 0.688 nan 8.270 nan 0.000 0.437 98 Q N 0.289 120.118 119.800 0.048 0.000 2.084 98 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 98 Q C 2.247 178.237 176.000 -0.017 0.000 0.978 98 Q CA 1.180 56.992 55.803 0.015 0.000 0.844 98 Q CB -0.035 28.704 28.738 0.002 0.000 0.898 98 Q HN 0.357 nan 8.270 nan 0.000 0.426 99 L N 0.092 121.290 121.223 -0.042 0.000 2.027 99 L HA -0.172 4.169 4.340 0.002 0.000 0.206 99 L C 2.320 179.225 176.870 0.058 0.000 1.074 99 L CA 0.947 55.767 54.840 -0.034 0.000 0.745 99 L CB -0.366 41.647 42.059 -0.076 0.000 0.898 99 L HN 0.254 nan 8.230 nan 0.000 0.433 100 I N -0.052 120.483 120.570 -0.059 0.000 2.208 100 I HA -0.310 3.861 4.170 0.002 0.000 0.245 100 I C 2.079 178.223 176.117 0.044 0.000 1.097 100 I CA 1.238 62.494 61.300 -0.074 0.000 1.363 100 I CB -0.391 37.423 38.000 -0.310 0.000 1.051 100 I HN 0.283 nan 8.210 nan 0.000 0.413 101 D N 0.403 120.829 120.400 0.044 0.000 2.144 101 D HA -0.204 4.437 4.640 0.002 0.000 0.199 101 D C 2.100 178.420 176.300 0.034 0.000 0.984 101 D CA 1.087 55.121 54.000 0.058 0.000 0.834 101 D CB -0.234 40.602 40.800 0.059 0.000 0.955 101 D HN 0.206 nan 8.370 nan 0.000 0.465 102 M N 0.181 119.776 119.600 -0.010 0.000 2.117 102 M HA -0.165 4.316 4.480 0.002 0.000 0.262 102 M C 1.691 177.940 176.300 -0.085 0.000 1.065 102 M CA 1.600 56.854 55.300 -0.077 0.000 1.114 102 M CB -0.399 32.105 32.600 -0.159 0.000 1.361 102 M HN 0.113 nan 8.290 nan 0.000 0.408 103 H N -0.823 118.286 119.070 0.066 0.000 2.462 103 H HA 0.013 4.570 4.556 0.001 0.000 0.292 103 H C 2.280 177.642 175.328 0.057 0.000 1.049 103 H CA 1.295 57.391 56.048 0.081 0.000 1.334 103 H CB -0.234 29.607 29.762 0.133 0.000 1.404 103 H HN 0.252 nan 8.280 nan 0.000 0.544 104 V N 1.075 121.079 119.914 0.151 0.000 2.358 104 V HA -0.213 3.908 4.120 0.002 0.000 0.246 104 V C 2.514 178.653 176.094 0.074 0.000 1.047 104 V CA 1.404 63.764 62.300 0.099 0.000 1.035 104 V CB -0.271 31.601 31.823 0.082 0.000 0.658 104 V HN 0.333 nan 8.190 nan 0.000 0.452 105 R N -0.154 120.380 120.500 0.058 0.000 2.091 105 R HA -0.133 4.208 4.340 0.002 0.000 0.238 105 R C 2.474 178.801 176.300 0.045 0.000 1.136 105 R CA 1.455 57.579 56.100 0.040 0.000 0.959 105 R CB -0.368 29.946 30.300 0.023 0.000 0.856 105 R HN 0.445 nan 8.270 nan 0.000 0.437 106 R N -0.473 120.061 120.500 0.057 0.000 2.193 106 R HA -0.055 4.286 4.340 0.002 0.000 0.229 106 R C 1.056 177.401 176.300 0.075 0.000 1.110 106 R CA 0.863 57.003 56.100 0.068 0.000 0.988 106 R CB -0.003 30.356 30.300 0.098 0.000 0.871 106 R HN 0.497 nan 8.270 nan 0.000 0.458 107 G N 1.636 110.483 108.800 0.079 0.000 2.149 107 G HA2 -0.203 3.758 3.960 0.002 0.000 0.235 107 G HA3 -0.203 3.758 3.960 0.002 0.000 0.235 107 G C -0.567 174.377 174.900 0.073 0.000 1.018 107 G CA 0.052 45.191 45.100 0.065 0.000 0.728 107 G HN 0.258 nan 8.290 nan 0.000 0.508 108 D N 0.354 120.817 120.400 0.104 0.000 2.344 108 D HA 0.486 5.127 4.640 0.002 0.000 0.244 108 D C 0.517 176.845 176.300 0.047 0.000 1.134 108 D CA 0.208 54.264 54.000 0.094 0.000 0.930 108 D CB 1.176 42.060 40.800 0.140 0.000 1.175 108 D HN 0.102 nan 8.370 nan 0.000 0.437 109 S N 0.575 116.295 115.700 0.032 0.000 2.452 109 S HA 0.358 4.829 4.470 0.002 0.000 0.284 109 S C 0.381 174.931 174.600 -0.083 0.000 1.171 109 S CA -0.568 57.608 58.200 -0.041 0.000 1.064 109 S CB 0.332 63.534 63.200 0.003 0.000 0.967 109 S HN 0.209 nan 8.310 nan 0.000 0.484 110 I N 3.893 124.345 120.570 -0.196 0.000 2.331 110 I HA 0.352 4.523 4.170 0.002 0.000 0.292 110 I C -0.897 174.956 176.117 -0.441 0.000 0.998 110 I CA -0.513 60.649 61.300 -0.230 0.000 1.267 110 I CB 0.659 38.521 38.000 -0.229 0.000 1.386 110 I HN 0.549 nan 8.210 nan 0.000 0.476 111 Y N 5.343 125.485 120.300 -0.263 0.000 2.468 111 Y HA 0.550 5.102 4.550 0.003 0.000 0.342 111 Y C -0.619 175.034 175.900 -0.410 0.000 1.021 111 Y CA -0.621 57.347 58.100 -0.219 0.000 1.079 111 Y CB 1.768 40.202 38.460 -0.044 0.000 1.226 111 Y HN 0.288 nan 8.280 nan 0.000 0.460 112 F N 1.649 121.724 119.950 0.208 0.000 2.460 112 F HA 0.559 5.086 4.527 0.001 0.000 0.341 112 F C -0.807 175.018 175.800 0.041 0.000 1.130 112 F CA -1.105 56.964 58.000 0.115 0.000 0.962 112 F CB 1.401 40.391 39.000 -0.016 0.000 1.171 112 F HN 0.027 nan 8.300 nan 0.000 0.436 113 V N 2.706 122.782 119.914 0.270 0.000 2.357 113 V HA 0.559 4.680 4.120 0.002 0.000 0.284 113 V C -0.062 176.098 176.094 0.110 0.000 1.018 113 V CA -0.460 61.911 62.300 0.118 0.000 0.841 113 V CB 1.621 33.556 31.823 0.187 0.000 0.991 113 V HN 0.791 nan 8.190 nan 0.000 0.437 114 T N 2.801 117.302 114.554 -0.088 0.000 2.924 114 T HA 0.596 4.947 4.350 0.002 0.000 0.291 114 T C 1.028 175.704 174.700 -0.041 0.000 1.045 114 T CA 0.301 62.367 62.100 -0.057 0.000 1.015 114 T CB 1.842 70.602 68.868 -0.180 0.000 1.103 114 T HN 0.764 nan 8.240 nan 0.000 0.496 115 G N 1.922 110.741 108.800 0.032 0.000 3.042 115 G HA2 0.148 4.109 3.960 0.002 0.000 0.212 115 G HA3 0.148 4.109 3.960 0.002 0.000 0.212 115 G C 0.588 175.460 174.900 -0.046 0.000 1.166 115 G CA -0.263 44.853 45.100 0.027 0.000 0.767 115 G HN 0.653 nan 8.290 nan 0.000 0.546 116 R N 0.917 121.386 120.500 -0.051 0.000 2.679 116 R HA 0.230 4.571 4.340 0.002 0.000 0.268 116 R C 0.144 176.134 176.300 -0.517 0.000 1.044 116 R CA -0.057 55.834 56.100 -0.348 0.000 1.105 116 R CB 0.454 30.778 30.300 0.040 0.000 0.989 116 R HN 0.091 nan 8.270 nan 0.000 0.447 117 S N 1.601 116.500 115.700 -1.335 0.000 2.572 117 S HA -0.026 4.445 4.470 0.002 0.000 0.279 117 S C 0.152 174.411 174.600 -0.568 0.000 1.341 117 S CA -0.404 57.258 58.200 -0.897 0.000 1.043 117 S CB 0.939 63.390 63.200 -1.248 0.000 0.887 117 S HN 0.429 nan 8.310 nan 0.000 0.516 118 Q N 1.447 121.017 119.800 -0.383 0.000 2.314 118 Q HA 0.317 4.658 4.340 0.002 0.000 0.258 118 Q C -0.226 175.514 176.000 -0.433 0.000 0.954 118 Q CA -0.234 55.275 55.803 -0.490 0.000 0.890 118 Q CB 0.525 29.105 28.738 -0.264 0.000 1.210 118 Q HN 0.792 nan 8.270 nan 0.000 0.410 119 T N -0.301 113.941 114.554 -0.519 0.000 2.916 119 T HA 0.271 4.622 4.350 0.002 0.000 0.292 119 T C 0.681 175.216 174.700 -0.275 0.000 1.064 119 T CA -0.975 60.931 62.100 -0.323 0.000 1.011 119 T CB 1.502 70.201 68.868 -0.282 0.000 1.152 119 T HN 0.735 nan 8.240 nan 0.000 0.510 120 K N 0.662 120.953 120.400 -0.181 0.000 2.089 120 K HA -0.108 4.213 4.320 0.002 0.000 0.210 120 K C 0.773 177.289 176.600 -0.140 0.000 1.048 120 K CA 1.881 58.086 56.287 -0.137 0.000 0.926 120 K CB -0.487 31.954 32.500 -0.098 0.000 0.714 120 K HN 0.895 nan 8.250 nan 0.000 0.448 121 T N -1.003 113.460 114.554 -0.152 0.000 2.916 121 T HA 0.504 4.855 4.350 0.002 0.000 0.292 121 T C -1.291 173.312 174.700 -0.162 0.000 1.064 121 T CA -1.057 60.966 62.100 -0.128 0.000 1.011 121 T CB 2.105 70.919 68.868 -0.090 0.000 1.152 121 T HN 0.250 nan 8.240 nan 0.000 0.510 122 E N -0.984 119.152 120.200 -0.107 0.000 2.354 122 E HA 0.467 4.818 4.350 0.002 0.000 0.283 122 E C -0.076 176.526 176.600 0.004 0.000 0.938 122 E CA -0.876 55.483 56.400 -0.069 0.000 0.777 122 E CB 1.014 30.658 29.700 -0.093 0.000 1.222 122 E HN 0.661 nan 8.360 nan 0.000 0.423 123 T N -1.085 113.479 114.554 0.017 0.000 3.054 123 T HA 0.144 4.495 4.350 0.002 0.000 0.255 123 T C 1.283 176.003 174.700 0.034 0.000 1.035 123 T CA 0.404 62.514 62.100 0.018 0.000 0.941 123 T CB -0.084 68.784 68.868 -0.000 0.000 1.026 123 T HN 0.229 nan 8.240 nan 0.000 0.533 124 V N 2.087 122.049 119.914 0.079 0.000 2.287 124 V HA -0.198 3.923 4.120 0.002 0.000 0.248 124 V C 2.908 178.995 176.094 -0.012 0.000 1.053 124 V CA 2.236 64.573 62.300 0.062 0.000 1.027 124 V CB -1.095 30.811 31.823 0.138 0.000 0.646 124 V HN 0.532 nan 8.190 nan 0.000 0.447 125 S N -0.080 115.630 115.700 0.016 0.000 2.370 125 S HA -0.283 4.188 4.470 0.002 0.000 0.226 125 S C 2.022 176.604 174.600 -0.030 0.000 1.033 125 S CA 2.082 60.271 58.200 -0.019 0.000 1.011 125 S CB -0.362 62.861 63.200 0.039 0.000 0.852 125 S HN 0.609 nan 8.310 nan 0.000 0.457 126 K N 1.470 121.863 120.400 -0.011 0.000 2.057 126 K HA -0.036 4.285 4.320 0.002 0.000 0.206 126 K C 2.014 178.590 176.600 -0.039 0.000 1.050 126 K CA 1.841 58.118 56.287 -0.017 0.000 0.935 126 K CB -0.978 31.516 32.500 -0.010 0.000 0.715 126 K HN 0.238 nan 8.250 nan 0.000 0.439 127 T N 1.546 116.074 114.554 -0.043 0.000 2.684 127 T HA -0.101 4.250 4.350 0.002 0.000 0.267 127 T C 1.709 176.357 174.700 -0.087 0.000 1.036 127 T CA 1.667 63.730 62.100 -0.062 0.000 1.148 127 T CB -0.251 68.595 68.868 -0.036 0.000 0.863 127 T HN 0.123 nan 8.240 nan 0.000 0.436 128 L N 0.803 121.967 121.223 -0.098 0.000 1.994 128 L HA -0.110 4.231 4.340 0.002 0.000 0.208 128 L C 3.132 180.009 176.870 0.012 0.000 1.071 128 L CA 1.425 56.212 54.840 -0.087 0.000 0.745 128 L CB -0.838 40.952 42.059 -0.449 0.000 0.892 128 L HN 0.238 nan 8.230 nan 0.000 0.431 129 A N -0.093 122.716 122.820 -0.019 0.000 1.917 129 A HA -0.256 4.065 4.320 0.002 0.000 0.219 129 A C 1.929 179.497 177.584 -0.027 0.000 1.182 129 A CA 2.241 54.291 52.037 0.023 0.000 0.633 129 A CB -0.580 18.433 19.000 0.022 0.000 0.819 129 A HN 0.410 nan 8.150 nan 0.000 0.448 130 D N -0.095 120.256 120.400 -0.082 0.000 2.091 130 D HA -0.099 4.542 4.640 0.002 0.000 0.199 130 D C 1.678 177.768 176.300 -0.349 0.000 0.980 130 D CA 1.111 55.020 54.000 -0.152 0.000 0.831 130 D CB -0.461 40.272 40.800 -0.112 0.000 0.987 130 D HN 0.347 nan 8.370 nan 0.000 0.460 131 N N -0.056 118.432 118.700 -0.354 0.000 2.223 131 N HA -0.101 4.640 4.740 0.002 0.000 0.185 131 N C 1.113 176.140 175.510 -0.806 0.000 1.016 131 N CA 0.616 53.316 53.050 -0.583 0.000 0.863 131 N CB -0.180 37.929 38.487 -0.629 0.000 0.983 131 N HN 0.202 nan 8.380 nan 0.000 0.429 132 F N -0.527 119.243 119.950 -0.300 0.000 2.664 132 F HA 0.204 4.732 4.527 0.001 0.000 0.303 132 F C 0.046 175.786 175.800 -0.099 0.000 1.092 132 F CA -0.429 57.462 58.000 -0.182 0.000 1.305 132 F CB -0.584 38.357 39.000 -0.099 0.000 1.054 132 F HN 0.012 nan 8.300 nan 0.000 0.565 133 H N -0.084 119.043 119.070 0.095 0.000 2.592 133 H HA -0.173 4.384 4.556 0.001 0.000 0.323 133 H C -0.208 175.172 175.328 0.085 0.000 1.117 133 H CA 0.089 56.176 56.048 0.066 0.000 1.120 133 H CB -1.927 27.861 29.762 0.044 0.000 1.561 133 H HN 0.215 nan 8.280 nan 0.000 0.409 134 I N 1.565 122.227 120.570 0.153 0.000 2.325 134 I HA 0.222 4.393 4.170 0.002 0.000 0.291 134 I C -1.624 174.547 176.117 0.091 0.000 1.019 134 I CA -1.915 59.459 61.300 0.124 0.000 1.302 134 I CB 0.896 38.971 38.000 0.125 0.000 1.401 134 I HN 0.028 nan 8.210 nan 0.000 0.485 135 P HA 0.056 nan 4.420 nan 0.000 0.269 135 P C 0.505 177.828 177.300 0.038 0.000 1.209 135 P CA -0.131 63.001 63.100 0.054 0.000 0.776 135 P CB 0.915 32.643 31.700 0.046 0.000 0.876 136 A N 2.875 125.713 122.820 0.030 0.000 1.978 136 A HA -0.171 4.150 4.320 0.002 0.000 0.220 136 A C 2.079 179.668 177.584 0.008 0.000 1.170 136 A CA 2.043 54.092 52.037 0.019 0.000 0.636 136 A CB -1.518 17.493 19.000 0.018 0.000 0.810 136 A HN 0.574 nan 8.150 nan 0.000 0.448 137 A N 0.141 122.968 122.820 0.012 0.000 1.972 137 A HA -0.167 4.154 4.320 0.002 0.000 0.219 137 A C 1.697 179.276 177.584 -0.008 0.000 1.169 137 A CA 1.825 53.865 52.037 0.006 0.000 0.635 137 A CB -0.524 18.485 19.000 0.014 0.000 0.810 137 A HN 0.665 nan 8.150 nan 0.000 0.446 138 N N -2.063 116.632 118.700 -0.007 0.000 2.322 138 N HA 0.212 4.953 4.740 0.002 0.000 0.181 138 N C 0.316 175.780 175.510 -0.076 0.000 1.088 138 N CA -0.014 53.018 53.050 -0.031 0.000 0.885 138 N CB 0.058 38.547 38.487 0.003 0.000 1.013 138 N HN 0.439 nan 8.380 nan 0.000 0.472 139 M N 1.134 120.709 119.600 -0.042 0.000 2.242 139 M HA 0.236 4.717 4.480 0.002 0.000 0.344 139 M C -1.140 175.101 176.300 -0.098 0.000 1.140 139 M CA 0.038 55.319 55.300 -0.033 0.000 1.160 139 M CB 0.493 33.111 32.600 0.028 0.000 1.491 139 M HN 0.011 nan 8.290 nan 0.000 0.459 140 N N 4.320 122.954 118.700 -0.110 0.000 2.287 140 N HA 0.487 5.228 4.740 0.002 0.000 0.289 140 N C -2.884 172.632 175.510 0.010 0.000 1.066 140 N CA -1.009 51.955 53.050 -0.144 0.000 0.841 140 N CB 2.043 40.233 38.487 -0.494 0.000 1.599 140 N HN 0.481 nan 8.380 nan 0.000 0.476 141 P HA 0.013 nan 4.420 nan 0.000 0.266 141 P C 0.084 177.438 177.300 0.090 0.000 1.195 141 P CA -0.122 63.023 63.100 0.074 0.000 0.768 141 P CB 0.790 32.530 31.700 0.067 0.000 0.838 142 V N 4.600 124.562 119.914 0.080 0.000 2.720 142 V HA -0.090 4.031 4.120 0.002 0.000 0.307 142 V C 1.106 177.114 176.094 -0.144 0.000 1.071 142 V CA 0.643 62.922 62.300 -0.034 0.000 1.199 142 V CB -0.416 31.271 31.823 -0.227 0.000 0.900 142 V HN 0.357 nan 8.190 nan 0.000 0.494 143 I N 5.700 126.120 120.570 -0.249 0.000 2.304 143 I HA 0.299 4.470 4.170 0.002 0.000 0.291 143 I C -0.540 175.265 176.117 -0.520 0.000 1.018 143 I CA -0.110 60.941 61.300 -0.415 0.000 1.260 143 I CB 0.699 38.334 38.000 -0.607 0.000 1.390 143 I HN 0.429 nan 8.210 nan 0.000 0.475 144 F N 5.324 125.084 119.950 -0.318 0.000 2.377 144 F HA 0.299 4.826 4.527 0.001 0.000 0.360 144 F C 1.255 176.905 175.800 -0.249 0.000 1.147 144 F CA -0.314 57.545 58.000 -0.235 0.000 1.170 144 F CB 1.111 39.991 39.000 -0.199 0.000 1.339 144 F HN 0.554 nan 8.300 nan 0.000 0.552 145 A N 2.822 125.571 122.820 -0.117 0.000 2.119 145 A HA 0.436 4.757 4.320 0.002 0.000 0.216 145 A C 1.612 179.244 177.584 0.080 0.000 1.152 145 A CA 0.760 52.818 52.037 0.035 0.000 0.708 145 A CB -0.985 18.079 19.000 0.107 0.000 0.805 145 A HN 1.061 nan 8.150 nan 0.000 0.460 146 G N -1.048 107.760 108.800 0.013 0.000 2.693 146 G HA2 -0.082 3.879 3.960 0.002 0.000 0.226 146 G HA3 -0.082 3.879 3.960 0.002 0.000 0.226 146 G C -0.539 174.358 174.900 -0.005 0.000 1.354 146 G CA 0.108 45.187 45.100 -0.034 0.000 0.873 146 G HN 0.797 nan 8.290 nan 0.000 0.562 147 D N -0.304 120.092 120.400 -0.006 0.000 2.337 147 D HA 0.462 5.103 4.640 0.002 0.000 0.238 147 D C -0.361 175.959 176.300 0.033 0.000 1.331 147 D CA -0.420 53.598 54.000 0.029 0.000 0.967 147 D CB 0.309 41.135 40.800 0.044 0.000 1.382 147 D HN 0.505 nan 8.370 nan 0.000 0.549 148 K N 3.648 124.068 120.400 0.034 0.000 2.253 148 K HA 0.428 4.749 4.320 0.002 0.000 0.277 148 K C -2.419 174.201 176.600 0.033 0.000 1.053 148 K CA -1.850 54.455 56.287 0.030 0.000 0.892 148 K CB 1.412 33.926 32.500 0.023 0.000 1.102 148 K HN 0.218 nan 8.250 nan 0.000 0.469 149 P HA -0.100 nan 4.420 nan 0.000 0.264 149 P C -0.483 176.835 177.300 0.029 0.000 1.183 149 P CA 0.475 63.598 63.100 0.038 0.000 0.763 149 P CB 0.445 32.168 31.700 0.039 0.000 0.807 150 E N -0.999 119.220 120.200 0.031 0.000 3.628 150 E HA -0.238 4.113 4.350 0.002 0.000 0.309 150 E C -0.039 176.569 176.600 0.015 0.000 0.839 150 E CA 1.039 57.453 56.400 0.023 0.000 1.123 150 E CB -1.587 28.124 29.700 0.019 0.000 1.568 150 E HN 0.723 nan 8.360 nan 0.000 0.440 151 Q N 0.207 120.017 119.800 0.016 0.000 2.391 151 Q HA 0.378 4.719 4.340 0.002 0.000 0.279 151 Q C -1.412 174.594 176.000 0.010 0.000 1.028 151 Q CA -0.648 55.158 55.803 0.005 0.000 0.836 151 Q CB 1.530 30.268 28.738 0.001 0.000 1.414 151 Q HN 0.001 nan 8.270 nan 0.000 0.397 152 N N 1.733 120.430 118.700 -0.004 0.000 2.589 152 N HA 0.097 4.838 4.740 0.002 0.000 0.232 152 N C 0.504 176.011 175.510 -0.005 0.000 1.015 152 N CA 0.325 53.374 53.050 -0.003 0.000 0.931 152 N CB 1.372 39.843 38.487 -0.026 0.000 1.150 152 N HN 0.807 nan 8.380 nan 0.000 0.512 153 T N 0.727 115.298 114.554 0.029 0.000 2.977 153 T HA -0.098 4.253 4.350 0.002 0.000 0.271 153 T C 1.294 176.063 174.700 0.116 0.000 1.105 153 T CA 1.078 63.218 62.100 0.067 0.000 1.116 153 T CB 0.075 69.006 68.868 0.104 0.000 0.878 153 T HN 0.426 nan 8.240 nan 0.000 0.509 154 K N 0.800 121.234 120.400 0.057 0.000 2.167 154 K HA 0.094 4.415 4.320 0.002 0.000 0.203 154 K C 2.316 178.865 176.600 -0.085 0.000 1.052 154 K CA 0.761 57.064 56.287 0.026 0.000 0.956 154 K CB -0.423 32.011 32.500 -0.109 0.000 0.735 154 K HN 0.232 nan 8.250 nan 0.000 0.451 155 V N 2.268 122.103 119.914 -0.132 0.000 2.250 155 V HA -0.361 3.760 4.120 0.002 0.000 0.250 155 V C 2.637 178.604 176.094 -0.212 0.000 1.060 155 V CA 2.157 64.349 62.300 -0.179 0.000 1.030 155 V CB -0.709 31.025 31.823 -0.148 0.000 0.643 155 V HN 0.449 nan 8.190 nan 0.000 0.445 156 Q N -1.100 118.544 119.800 -0.259 0.000 2.096 156 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 156 Q C 2.079 177.750 176.000 -0.549 0.000 0.993 156 Q CA 2.882 58.416 55.803 -0.447 0.000 0.862 156 Q CB -0.268 28.103 28.738 -0.612 0.000 0.915 156 Q HN 0.779 nan 8.270 nan 0.000 0.416 157 W N 0.455 121.658 121.300 -0.162 0.000 2.418 157 W HA -0.035 4.626 4.660 0.002 0.000 0.292 157 W C 2.108 178.475 176.519 -0.254 0.000 1.213 157 W CA 0.333 57.566 57.345 -0.186 0.000 1.283 157 W CB -0.184 29.180 29.460 -0.159 0.000 1.119 157 W HN 0.153 nan 8.180 nan 0.000 0.542 158 L N 0.142 121.290 121.223 -0.125 0.000 2.083 158 L HA -0.234 4.107 4.340 0.002 0.000 0.209 158 L C 2.432 179.189 176.870 -0.188 0.000 1.083 158 L CA 1.341 56.051 54.840 -0.217 0.000 0.752 158 L CB -1.068 40.798 42.059 -0.323 0.000 0.899 158 L HN 0.150 nan 8.230 nan 0.000 0.433 159 Q N 0.024 119.710 119.800 -0.189 0.000 1.990 159 Q HA -0.195 4.146 4.340 0.002 0.000 0.200 159 Q C 2.139 178.042 176.000 -0.161 0.000 0.980 159 Q CA 1.356 57.057 55.803 -0.170 0.000 0.832 159 Q CB -0.106 28.525 28.738 -0.178 0.000 0.897 159 Q HN 0.495 nan 8.270 nan 0.000 0.427 160 E N 0.484 120.571 120.200 -0.188 0.000 2.118 160 E HA -0.161 4.190 4.350 0.002 0.000 0.195 160 E C 1.475 178.003 176.600 -0.120 0.000 0.992 160 E CA 0.780 57.085 56.400 -0.158 0.000 0.804 160 E CB 0.166 29.742 29.700 -0.206 0.000 0.741 160 E HN 0.092 nan 8.360 nan 0.000 0.458 161 K N 0.612 120.914 120.400 -0.164 0.000 2.404 161 K HA 0.010 4.331 4.320 0.002 0.000 0.194 161 K C 0.251 176.738 176.600 -0.189 0.000 1.023 161 K CA -0.050 56.088 56.287 -0.248 0.000 1.094 161 K CB -0.139 31.971 32.500 -0.650 0.000 0.841 161 K HN 0.045 nan 8.250 nan 0.000 0.523 162 N N 1.343 119.958 118.700 -0.141 0.000 2.714 162 N HA -0.196 4.545 4.740 0.002 0.000 0.252 162 N C -0.859 174.594 175.510 -0.095 0.000 1.014 162 N CA 0.379 53.368 53.050 -0.101 0.000 0.735 162 N CB -1.355 37.096 38.487 -0.061 0.000 0.924 162 N HN 0.243 nan 8.380 nan 0.000 0.540 163 M N 0.314 119.837 119.600 -0.128 0.000 2.238 163 M HA 0.082 4.563 4.480 0.002 0.000 0.350 163 M C 1.427 177.678 176.300 -0.082 0.000 1.321 163 M CA -0.026 55.217 55.300 -0.096 0.000 1.097 163 M CB 0.716 33.256 32.600 -0.101 0.000 1.713 163 M HN 0.067 nan 8.290 nan 0.000 0.455 164 R N 2.742 123.203 120.500 -0.066 0.000 2.290 164 R HA 0.432 4.773 4.340 0.002 0.000 0.197 164 R C 0.010 176.250 176.300 -0.099 0.000 0.913 164 R CA 0.505 56.564 56.100 -0.068 0.000 1.040 164 R CB -0.085 30.192 30.300 -0.039 0.000 0.992 164 R HN 0.624 nan 8.270 nan 0.000 0.500 165 I N -0.109 120.378 120.570 -0.139 0.000 2.692 165 I HA 0.281 4.452 4.170 0.002 0.000 0.293 165 I C -1.487 174.456 176.117 -0.290 0.000 1.200 165 I CA -1.025 60.117 61.300 -0.263 0.000 1.036 165 I CB 2.694 40.475 38.000 -0.366 0.000 1.258 165 I HN -0.241 nan 8.210 nan 0.000 0.421 166 F N 6.015 125.650 119.950 -0.525 0.000 2.518 166 F HA 0.572 5.100 4.527 0.001 0.000 0.323 166 F C -1.326 174.149 175.800 -0.543 0.000 1.129 166 F CA -0.736 56.991 58.000 -0.455 0.000 0.920 166 F CB 1.217 40.070 39.000 -0.245 0.000 1.160 166 F HN 0.183 nan 8.300 nan 0.000 0.440 167 Y N 3.492 123.230 120.300 -0.937 0.000 2.330 167 Y HA 0.702 5.253 4.550 0.002 0.000 0.336 167 Y C 0.611 176.124 175.900 -0.646 0.000 1.036 167 Y CA -0.649 57.050 58.100 -0.668 0.000 1.125 167 Y CB 1.785 39.819 38.460 -0.710 0.000 1.194 167 Y HN 0.761 nan 8.280 nan 0.000 0.469 168 G N 1.236 109.945 108.800 -0.152 0.000 2.646 168 G HA2 0.242 4.203 3.960 0.002 0.000 0.291 168 G HA3 0.242 4.203 3.960 0.002 0.000 0.291 168 G C -0.737 174.193 174.900 0.051 0.000 1.445 168 G CA -0.738 44.325 45.100 -0.061 0.000 0.814 168 G HN 0.547 nan 8.290 nan 0.000 0.495 169 D N -0.961 119.495 120.400 0.093 0.000 2.388 169 D HA 0.095 4.736 4.640 0.002 0.000 0.208 169 D C 0.770 177.136 176.300 0.110 0.000 1.035 169 D CA 0.239 54.303 54.000 0.107 0.000 0.875 169 D CB 0.501 41.378 40.800 0.127 0.000 0.984 169 D HN 0.189 nan 8.370 nan 0.000 0.508 170 S N 0.777 116.555 115.700 0.131 0.000 2.646 170 S HA 0.143 4.614 4.470 0.002 0.000 0.276 170 S C 0.469 175.154 174.600 0.141 0.000 1.222 170 S CA -0.632 57.649 58.200 0.134 0.000 1.014 170 S CB 2.039 65.346 63.200 0.178 0.000 0.991 170 S HN -0.027 nan 8.310 nan 0.000 0.533 171 D N 2.254 122.750 120.400 0.160 0.000 2.097 171 D HA -0.140 4.501 4.640 0.002 0.000 0.195 171 D C 1.856 178.199 176.300 0.072 0.000 0.989 171 D CA 1.116 55.253 54.000 0.228 0.000 0.827 171 D CB -0.379 40.616 40.800 0.324 0.000 0.966 171 D HN 0.647 nan 8.370 nan 0.000 0.456 172 N N 1.030 119.781 118.700 0.085 0.000 2.443 172 N HA -0.170 4.571 4.740 0.002 0.000 0.184 172 N C 0.855 176.394 175.510 0.049 0.000 1.037 172 N CA 0.985 54.060 53.050 0.042 0.000 0.896 172 N CB -0.232 38.302 38.487 0.078 0.000 0.959 172 N HN 0.128 nan 8.380 nan 0.000 0.442 173 D N 0.781 121.255 120.400 0.123 0.000 2.123 173 D HA -0.001 4.640 4.640 0.002 0.000 0.200 173 D C 2.014 178.410 176.300 0.159 0.000 0.976 173 D CA 0.495 54.649 54.000 0.256 0.000 0.831 173 D CB 0.129 41.096 40.800 0.278 0.000 0.974 173 D HN 0.223 nan 8.370 nan 0.000 0.469 174 I N 1.483 122.061 120.570 0.013 0.000 2.286 174 I HA -0.163 4.008 4.170 0.002 0.000 0.245 174 I C 2.615 178.563 176.117 -0.282 0.000 1.104 174 I CA 1.175 62.408 61.300 -0.112 0.000 1.397 174 I CB -1.667 36.253 38.000 -0.133 0.000 1.072 174 I HN 0.057 nan 8.210 nan 0.000 0.417 175 T N -0.130 114.177 114.554 -0.412 0.000 2.833 175 T HA -0.053 4.298 4.350 0.002 0.000 0.269 175 T C 2.069 176.631 174.700 -0.230 0.000 1.054 175 T CA 1.136 62.984 62.100 -0.421 0.000 1.135 175 T CB -0.518 68.121 68.868 -0.382 0.000 0.869 175 T HN 0.266 nan 8.240 nan 0.000 0.466 176 A N 2.057 124.777 122.820 -0.168 0.000 1.877 176 A HA 0.279 4.600 4.320 0.002 0.000 0.216 176 A C 2.853 180.322 177.584 -0.193 0.000 1.186 176 A CA 1.992 53.925 52.037 -0.174 0.000 0.620 176 A CB -1.451 17.425 19.000 -0.206 0.000 0.822 176 A HN 0.765 nan 8.150 nan 0.000 0.443 177 A N -0.380 122.348 122.820 -0.155 0.000 1.933 177 A HA -0.142 4.179 4.320 0.002 0.000 0.218 177 A C 2.234 179.741 177.584 -0.130 0.000 1.175 177 A CA 1.545 53.505 52.037 -0.129 0.000 0.628 177 A CB -0.429 18.541 19.000 -0.049 0.000 0.814 177 A HN 0.551 nan 8.150 nan 0.000 0.444 178 R N -0.311 120.101 120.500 -0.146 0.000 2.092 178 R HA -0.102 4.239 4.340 0.002 0.000 0.231 178 R C 1.486 177.716 176.300 -0.117 0.000 1.119 178 R CA 1.386 57.406 56.100 -0.132 0.000 0.970 178 R CB -0.337 29.860 30.300 -0.172 0.000 0.864 178 R HN 0.430 nan 8.270 nan 0.000 0.440 179 D N -0.136 120.186 120.400 -0.130 0.000 2.178 179 D HA -0.126 4.515 4.640 0.002 0.000 0.201 179 D C 1.338 177.573 176.300 -0.107 0.000 0.980 179 D CA 0.989 54.923 54.000 -0.111 0.000 0.842 179 D CB -0.076 40.654 40.800 -0.116 0.000 0.948 179 D HN 0.290 nan 8.370 nan 0.000 0.472 180 C N -0.531 118.696 119.300 -0.121 0.000 2.697 180 C HA 0.394 4.855 4.460 0.002 0.000 0.267 180 C C 1.691 176.623 174.990 -0.096 0.000 1.278 180 C CA 0.166 59.114 59.018 -0.116 0.000 1.708 180 C CB -0.624 27.031 27.740 -0.142 0.000 1.860 180 C HN 0.504 nan 8.230 nan 0.000 0.589 181 G N 1.944 110.692 108.800 -0.087 0.000 2.176 181 G HA2 -0.245 3.716 3.960 0.002 0.000 0.252 181 G HA3 -0.245 3.716 3.960 0.002 0.000 0.252 181 G C -0.082 174.776 174.900 -0.070 0.000 1.024 181 G CA 0.696 45.754 45.100 -0.070 0.000 0.755 181 G HN 0.755 nan 8.290 nan 0.000 0.507 182 I N -4.018 116.503 120.570 -0.083 0.000 3.133 182 I HA 0.788 4.959 4.170 0.002 0.000 0.311 182 I C 0.474 176.539 176.117 -0.086 0.000 1.072 182 I CA -1.967 59.283 61.300 -0.083 0.000 1.015 182 I CB 1.442 39.386 38.000 -0.094 0.000 1.233 182 I HN -0.016 nan 8.210 nan 0.000 0.473 183 R N 1.595 122.037 120.500 -0.096 0.000 2.291 183 R HA 0.397 4.738 4.340 0.002 0.000 0.333 183 R C -0.255 175.952 176.300 -0.155 0.000 1.082 183 R CA -0.111 55.921 56.100 -0.113 0.000 0.948 183 R CB 0.360 30.591 30.300 -0.115 0.000 1.009 183 R HN 0.974 nan 8.270 nan 0.000 0.460 184 G N 5.783 114.510 108.800 -0.122 0.000 2.319 184 G HA2 0.422 4.383 3.960 0.002 0.000 0.308 184 G HA3 0.422 4.383 3.960 0.002 0.000 0.308 184 G C -0.300 174.517 174.900 -0.140 0.000 1.117 184 G CA -0.613 44.417 45.100 -0.117 0.000 0.903 184 G HN 0.567 nan 8.290 nan 0.000 0.436 185 I N 1.814 122.257 120.570 -0.213 0.000 2.378 185 I HA 0.373 4.544 4.170 0.002 0.000 0.291 185 I C 0.251 176.351 176.117 -0.029 0.000 0.992 185 I CA -1.031 60.191 61.300 -0.129 0.000 1.154 185 I CB 2.119 40.035 38.000 -0.140 0.000 1.315 185 I HN 0.383 nan 8.210 nan 0.000 0.448 186 R N 6.231 126.734 120.500 0.004 0.000 2.410 186 R HA 0.525 4.866 4.340 0.002 0.000 0.288 186 R C -1.050 175.298 176.300 0.080 0.000 1.051 186 R CA -0.148 55.975 56.100 0.039 0.000 1.021 186 R CB 0.676 30.989 30.300 0.021 0.000 1.032 186 R HN 0.462 nan 8.270 nan 0.000 0.481 187 I N 5.659 126.285 120.570 0.094 0.000 2.474 187 I HA 0.257 4.428 4.170 0.002 0.000 0.294 187 I C -0.112 176.072 176.117 0.113 0.000 1.005 187 I CA -0.856 60.509 61.300 0.109 0.000 1.113 187 I CB 1.681 39.747 38.000 0.111 0.000 1.289 187 I HN 0.618 nan 8.210 nan 0.000 0.436 188 L N 5.393 126.693 121.223 0.128 0.000 2.410 188 L HA 0.285 4.626 4.340 0.002 0.000 0.273 188 L C 0.837 177.785 176.870 0.131 0.000 1.152 188 L CA -0.214 54.708 54.840 0.137 0.000 0.855 188 L CB 0.251 42.411 42.059 0.167 0.000 1.129 188 L HN 0.514 nan 8.230 nan 0.000 0.463 189 R N 2.992 123.569 120.500 0.128 0.000 2.340 189 R HA 0.454 4.795 4.340 0.002 0.000 0.300 189 R C -0.123 176.271 176.300 0.157 0.000 1.069 189 R CA -0.519 55.670 56.100 0.149 0.000 0.984 189 R CB 1.013 31.387 30.300 0.124 0.000 1.003 189 R HN 0.750 nan 8.270 nan 0.000 0.459 190 A N 3.492 126.432 122.820 0.201 0.000 2.520 190 A HA 0.198 4.519 4.320 0.002 0.000 0.235 190 A C 1.204 178.884 177.584 0.159 0.000 1.065 190 A CA 0.593 52.730 52.037 0.168 0.000 0.764 190 A CB 0.327 19.414 19.000 0.144 0.000 1.002 190 A HN 1.017 nan 8.150 nan 0.000 0.502 191 A N 1.841 124.722 122.820 0.101 0.000 2.015 191 A HA -0.128 4.193 4.320 0.002 0.000 0.219 191 A C 1.544 179.183 177.584 0.091 0.000 1.163 191 A CA 1.651 53.737 52.037 0.081 0.000 0.646 191 A CB -0.578 18.451 19.000 0.048 0.000 0.806 191 A HN 1.018 nan 8.150 nan 0.000 0.448 192 N N -0.142 118.621 118.700 0.105 0.000 2.336 192 N HA 0.030 4.771 4.740 0.002 0.000 0.189 192 N C 0.479 176.173 175.510 0.306 0.000 1.113 192 N CA 0.675 53.804 53.050 0.132 0.000 0.858 192 N CB -0.642 37.872 38.487 0.045 0.000 0.970 192 N HN 0.221 nan 8.380 nan 0.000 0.471 193 S N 0.263 116.195 115.700 0.387 0.000 2.573 193 S HA 0.072 4.543 4.470 0.002 0.000 0.277 193 S C 1.312 176.008 174.600 0.161 0.000 1.346 193 S CA 0.147 58.543 58.200 0.326 0.000 1.034 193 S CB 0.456 63.828 63.200 0.287 0.000 0.879 193 S HN 0.485 nan 8.310 nan 0.000 0.528 194 T N 1.715 116.329 114.554 0.101 0.000 3.129 194 T HA 0.081 4.432 4.350 0.002 0.000 0.251 194 T C 0.375 175.212 174.700 0.228 0.000 1.117 194 T CA 0.072 62.254 62.100 0.137 0.000 1.034 194 T CB -0.322 68.651 68.868 0.175 0.000 0.968 194 T HN 0.603 nan 8.240 nan 0.000 0.526 195 Y N 3.353 123.674 120.300 0.035 0.000 2.627 195 Y HA 0.461 5.012 4.550 0.002 0.000 0.347 195 Y C -0.198 175.735 175.900 0.056 0.000 1.099 195 Y CA -1.968 56.153 58.100 0.035 0.000 1.408 195 Y CB -0.351 38.096 38.460 -0.022 0.000 1.247 195 Y HN -0.033 nan 8.280 nan 0.000 0.506 196 K N 5.731 126.204 120.400 0.123 0.000 2.281 196 K HA 0.543 4.864 4.320 0.002 0.000 0.242 196 K C -2.253 174.324 176.600 -0.037 0.000 0.971 196 K CA -1.737 54.550 56.287 0.001 0.000 0.834 196 K CB 0.865 33.398 32.500 0.055 0.000 1.181 196 K HN 0.468 nan 8.250 nan 0.000 0.435 197 P HA 0.306 nan 4.420 nan 0.000 0.276 197 P C -0.253 176.989 177.300 -0.097 0.000 1.252 197 P CA -0.560 62.511 63.100 -0.048 0.000 0.802 197 P CB 0.650 32.335 31.700 -0.025 0.000 1.035 198 L N 2.190 123.385 121.223 -0.047 0.000 2.456 198 L HA 0.192 4.533 4.340 0.002 0.000 0.272 198 L C -1.376 175.467 176.870 -0.046 0.000 1.189 198 L CA -1.510 53.306 54.840 -0.040 0.000 0.846 198 L CB -0.281 41.785 42.059 0.011 0.000 1.111 198 L HN 0.380 nan 8.230 nan 0.000 0.475 199 P HA 0.102 nan 4.420 nan 0.000 0.276 199 P C -1.298 175.997 177.300 -0.009 0.000 1.252 199 P CA -0.680 62.404 63.100 -0.027 0.000 0.802 199 P CB 0.785 32.481 31.700 -0.007 0.000 1.035 200 Q N 0.204 119.989 119.800 -0.025 0.000 2.441 200 Q HA 0.403 4.744 4.340 0.002 0.000 0.234 200 Q C -0.047 175.924 176.000 -0.049 0.000 1.078 200 Q CA -0.290 55.488 55.803 -0.042 0.000 0.907 200 Q CB 0.543 29.235 28.738 -0.077 0.000 1.269 200 Q HN 0.475 nan 8.270 nan 0.000 0.502 201 A N 0.986 123.788 122.820 -0.030 0.000 2.524 201 A HA 0.455 4.776 4.320 0.002 0.000 0.250 201 A C 1.245 178.747 177.584 -0.137 0.000 1.078 201 A CA 0.848 52.853 52.037 -0.053 0.000 0.761 201 A CB -0.075 18.899 19.000 -0.043 0.000 1.012 201 A HN 0.933 nan 8.150 nan 0.000 0.500 202 G N 0.781 109.512 108.800 -0.115 0.000 2.176 202 G HA2 0.048 4.009 3.960 0.002 0.000 0.232 202 G HA3 0.048 4.009 3.960 0.002 0.000 0.232 202 G C 0.980 175.801 174.900 -0.133 0.000 0.986 202 G CA 0.682 45.693 45.100 -0.148 0.000 0.643 202 G HN 1.990 nan 8.290 nan 0.000 0.522 203 A N -0.734 121.974 122.820 -0.187 0.000 2.216 203 A HA 0.531 4.852 4.320 0.002 0.000 0.214 203 A C 1.360 178.572 177.584 -0.621 0.000 1.160 203 A CA 1.639 53.435 52.037 -0.401 0.000 0.725 203 A CB -0.384 18.300 19.000 -0.528 0.000 0.784 203 A HN 0.784 nan 8.150 nan 0.000 0.472 204 F N -1.882 118.045 119.950 -0.039 0.000 2.724 204 F HA 0.397 4.925 4.527 0.002 0.000 0.310 204 F C 1.589 177.371 175.800 -0.031 0.000 1.107 204 F CA 0.178 58.160 58.000 -0.030 0.000 1.218 204 F CB 0.437 39.422 39.000 -0.025 0.000 1.042 204 F HN 0.255 nan 8.300 nan 0.000 0.540 205 G N 0.686 109.523 108.800 0.063 0.000 2.162 205 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 205 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 205 G C 0.348 175.281 174.900 0.056 0.000 0.976 205 G CA 0.402 45.528 45.100 0.043 0.000 0.655 205 G HN 0.402 nan 8.290 nan 0.000 0.533 206 E N 1.144 121.379 120.200 0.058 0.000 2.392 206 E HA 0.323 4.674 4.350 0.002 0.000 0.256 206 E C 0.030 176.583 176.600 -0.079 0.000 1.145 206 E CA -0.321 56.084 56.400 0.007 0.000 0.929 206 E CB 0.767 30.483 29.700 0.026 0.000 0.998 206 E HN 0.498 nan 8.360 nan 0.000 0.442 207 E N 0.235 120.340 120.200 -0.158 0.000 2.360 207 E HA 0.253 4.604 4.350 0.002 0.000 0.269 207 E C -0.726 175.772 176.600 -0.170 0.000 1.022 207 E CA -0.332 55.892 56.400 -0.292 0.000 0.887 207 E CB 1.381 30.886 29.700 -0.325 0.000 0.990 207 E HN 0.249 nan 8.360 nan 0.000 0.426 208 V N 4.738 124.543 119.914 -0.182 0.000 2.487 208 V HA 0.291 4.412 4.120 0.002 0.000 0.298 208 V C 0.016 176.188 176.094 0.130 0.000 1.028 208 V CA -0.723 61.516 62.300 -0.102 0.000 0.860 208 V CB 1.377 32.952 31.823 -0.412 0.000 0.991 208 V HN 0.568 nan 8.190 nan 0.000 0.427 209 I N 5.047 125.722 120.570 0.176 0.000 2.416 209 I HA 0.215 4.386 4.170 0.002 0.000 0.288 209 I C 0.474 176.771 176.117 0.301 0.000 1.051 209 I CA -0.422 61.004 61.300 0.210 0.000 1.375 209 I CB 1.466 39.543 38.000 0.128 0.000 1.407 209 I HN 0.579 nan 8.210 nan 0.000 0.516 210 V N 4.733 124.803 119.914 0.260 0.000 2.740 210 V HA 0.131 4.252 4.120 0.002 0.000 0.303 210 V C 0.828 176.916 176.094 -0.010 0.000 1.054 210 V CA -0.685 61.666 62.300 0.085 0.000 1.106 210 V CB 0.578 32.368 31.823 -0.054 0.000 0.957 210 V HN 1.009 nan 8.190 nan 0.000 0.486 211 N N 2.045 120.706 118.700 -0.065 0.000 2.708 211 N HA -0.198 4.543 4.740 0.002 0.000 0.249 211 N C 0.937 176.307 175.510 -0.233 0.000 1.097 211 N CA 1.347 54.342 53.050 -0.092 0.000 0.710 211 N CB -1.762 36.684 38.487 -0.069 0.000 1.032 211 N HN 1.282 nan 8.380 nan 0.000 0.551 212 S N -0.786 114.859 115.700 -0.090 0.000 2.634 212 S HA 0.004 4.475 4.470 0.002 0.000 0.221 212 S C 1.401 175.957 174.600 -0.073 0.000 0.952 212 S CA 0.033 58.170 58.200 -0.105 0.000 0.930 212 S CB 0.312 63.523 63.200 0.019 0.000 0.780 212 S HN 0.452 nan 8.310 nan 0.000 0.498 213 E N 1.195 121.366 120.200 -0.049 0.000 2.427 213 E HA -0.027 4.324 4.350 0.002 0.000 0.196 213 E C 0.311 176.975 176.600 0.107 0.000 1.028 213 E CA 0.172 56.616 56.400 0.073 0.000 0.864 213 E CB -0.426 29.358 29.700 0.140 0.000 0.813 213 E HN 0.850 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.319 120.300 0.031 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 214 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 214 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758