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 3mly_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS GFHWSWIRQP PGKGLEYIGY DATA SEQUENCE IYYSGSTSYN PSLKSRVSMS VDTSRNQFSL EVTAADTAVY YcARDFGEYF DATA SEQUENCE DLWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.025 176.000 0.042 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 2 V N 1.914 121.855 119.914 0.046 0.000 2.508 2 V HA 0.242 4.365 4.120 0.005 0.000 0.281 2 V C 0.389 176.527 176.094 0.073 0.000 1.041 2 V CA 0.467 62.803 62.300 0.060 0.000 1.016 2 V CB 1.162 33.022 31.823 0.062 0.000 0.984 2 V HN 0.189 nan 8.190 nan 0.000 0.478 3 Q N 3.749 123.595 119.800 0.075 0.000 2.423 3 Q HA 0.690 5.033 4.340 0.005 0.000 0.278 3 Q C -1.735 174.317 176.000 0.087 0.000 1.097 3 Q CA -0.964 54.890 55.803 0.085 0.000 0.809 3 Q CB 2.742 31.520 28.738 0.067 0.000 1.391 3 Q HN 0.471 nan 8.270 nan 0.000 0.428 4 L N 1.603 122.891 121.223 0.108 0.000 2.346 4 L HA 0.530 4.873 4.340 0.005 0.000 0.274 4 L C -0.852 176.061 176.870 0.072 0.000 1.007 4 L CA -0.423 54.470 54.840 0.088 0.000 0.818 4 L CB 1.865 44.010 42.059 0.143 0.000 1.284 4 L HN 0.515 nan 8.230 nan 0.000 0.424 5 Q N 1.194 121.008 119.800 0.024 0.000 2.271 5 Q HA 0.518 4.861 4.340 0.005 0.000 0.268 5 Q C -1.494 174.517 176.000 0.020 0.000 1.021 5 Q CA -0.534 55.292 55.803 0.039 0.000 0.802 5 Q CB 1.757 30.515 28.738 0.033 0.000 1.282 5 Q HN 0.521 nan 8.270 nan 0.000 0.431 6 E N 0.933 121.177 120.200 0.074 0.000 2.343 6 E HA 0.547 4.900 4.350 0.005 0.000 0.269 6 E C -0.972 175.676 176.600 0.079 0.000 1.047 6 E CA -0.290 56.186 56.400 0.126 0.000 0.874 6 E CB 1.615 31.451 29.700 0.226 0.000 1.033 6 E HN 0.357 nan 8.360 nan 0.000 0.409 7 S N 1.099 116.839 115.700 0.067 0.000 2.605 7 S HA 0.771 5.244 4.470 0.005 0.000 0.308 7 S C -0.480 174.107 174.600 -0.022 0.000 1.113 7 S CA -0.304 57.904 58.200 0.015 0.000 1.049 7 S CB 0.538 63.736 63.200 -0.003 0.000 1.001 7 S HN 0.578 nan 8.310 nan 0.000 0.480 8 G N 3.228 112.005 108.800 -0.039 0.000 2.733 8 G HA2 0.668 4.631 3.960 0.005 0.000 0.288 8 G HA3 0.668 4.631 3.960 0.005 0.000 0.288 8 G C -2.260 172.596 174.900 -0.073 0.000 1.373 8 G CA -1.097 43.948 45.100 -0.091 0.000 0.895 8 G HN 0.529 nan 8.290 nan 0.000 0.479 9 P HA 0.171 nan 4.420 nan 0.000 0.245 9 P C 1.386 178.660 177.300 -0.043 0.000 1.203 9 P CA 1.194 64.254 63.100 -0.067 0.000 0.792 9 P CB 0.902 32.551 31.700 -0.085 0.000 0.997 10 G N 0.667 109.444 108.800 -0.039 0.000 4.655 10 G HA2 -0.286 3.677 3.960 0.005 0.000 0.220 10 G HA3 -0.286 3.677 3.960 0.005 0.000 0.220 10 G C -0.371 174.525 174.900 -0.006 0.000 1.403 10 G CA 0.247 45.339 45.100 -0.012 0.000 0.931 10 G HN 0.532 nan 8.290 nan 0.000 0.654 11 L N 1.159 122.376 121.223 -0.009 0.000 2.341 11 L HA 0.836 5.179 4.340 0.005 0.000 0.278 11 L C -0.267 176.586 176.870 -0.028 0.000 1.005 11 L CA -0.969 53.869 54.840 -0.002 0.000 0.818 11 L CB 2.216 44.286 42.059 0.018 0.000 1.259 11 L HN 0.565 nan 8.230 nan 0.000 0.418 12 V N 3.945 123.837 119.914 -0.036 0.000 2.876 12 V HA 0.598 4.721 4.120 0.005 0.000 0.312 12 V C -0.614 175.452 176.094 -0.047 0.000 1.085 12 V CA -1.071 61.198 62.300 -0.053 0.000 0.945 12 V CB 2.076 33.852 31.823 -0.080 0.000 1.017 12 V HN 0.602 nan 8.190 nan 0.000 0.428 13 K N 2.622 122.992 120.400 -0.050 0.000 2.144 13 K HA 0.477 4.800 4.320 0.005 0.000 0.270 13 K C -2.735 173.831 176.600 -0.057 0.000 1.005 13 K CA -2.446 53.810 56.287 -0.053 0.000 0.932 13 K CB 0.787 33.258 32.500 -0.049 0.000 1.021 13 K HN 0.299 nan 8.250 nan 0.000 0.462 14 P HA -0.117 nan 4.420 nan 0.000 0.265 14 P C 0.460 177.729 177.300 -0.052 0.000 1.187 14 P CA 0.901 63.968 63.100 -0.056 0.000 0.766 14 P CB 0.465 32.129 31.700 -0.061 0.000 0.820 15 S N -0.293 115.377 115.700 -0.050 0.000 2.319 15 S HA -0.203 4.270 4.470 0.005 0.000 0.253 15 S C 0.285 174.855 174.600 -0.051 0.000 1.235 15 S CA 0.772 58.944 58.200 -0.047 0.000 1.388 15 S CB -2.206 60.969 63.200 -0.042 0.000 1.723 15 S HN 0.532 nan 8.310 nan 0.000 0.611 16 E N 1.380 121.546 120.200 -0.056 0.000 2.376 16 E HA 0.505 4.858 4.350 0.005 0.000 0.254 16 E C -0.225 176.330 176.600 -0.076 0.000 1.213 16 E CA 0.044 56.407 56.400 -0.062 0.000 0.945 16 E CB 0.489 30.152 29.700 -0.063 0.000 1.057 16 E HN 0.367 nan 8.360 nan 0.000 0.479 17 T N 1.578 116.082 114.554 -0.083 0.000 2.799 17 T HA 0.274 4.627 4.350 0.005 0.000 0.286 17 T C -0.585 174.036 174.700 -0.132 0.000 0.973 17 T CA -0.592 61.446 62.100 -0.104 0.000 1.035 17 T CB 0.449 69.260 68.868 -0.096 0.000 0.932 17 T HN 0.150 nan 8.240 nan 0.000 0.469 18 L N 3.746 124.865 121.223 -0.173 0.000 2.290 18 L HA 0.560 4.903 4.340 0.005 0.000 0.284 18 L C -0.298 176.413 176.870 -0.264 0.000 1.078 18 L CA 0.291 54.990 54.840 -0.235 0.000 0.815 18 L CB 0.855 42.722 42.059 -0.319 0.000 1.162 18 L HN 0.504 nan 8.230 nan 0.000 0.435 19 S N 6.241 121.794 115.700 -0.246 0.000 2.478 19 S HA 0.727 5.200 4.470 0.005 0.000 0.312 19 S C -0.595 173.833 174.600 -0.287 0.000 1.094 19 S CA -0.553 57.499 58.200 -0.245 0.000 1.081 19 S CB 1.003 64.108 63.200 -0.159 0.000 1.007 19 S HN 0.567 nan 8.310 nan 0.000 0.475 20 L N 2.247 123.239 121.223 -0.385 0.000 2.341 20 L HA 0.701 5.045 4.340 0.005 0.000 0.267 20 L C -0.224 176.520 176.870 -0.210 0.000 1.009 20 L CA -0.661 53.944 54.840 -0.391 0.000 0.819 20 L CB 2.365 43.946 42.059 -0.795 0.000 1.323 20 L HN 0.488 nan 8.230 nan 0.000 0.425 21 T N 0.020 114.557 114.554 -0.030 0.000 2.876 21 T HA 0.310 4.663 4.350 0.005 0.000 0.289 21 T C -1.182 173.585 174.700 0.112 0.000 1.014 21 T CA -0.383 61.751 62.100 0.056 0.000 0.986 21 T CB 1.914 70.773 68.868 -0.016 0.000 1.021 21 T HN 0.603 nan 8.240 nan 0.000 0.458 22 c N 3.046 121.553 118.600 -0.155 0.000 2.322 22 c HA 0.713 5.286 4.570 0.005 0.000 0.324 22 c C 0.239 174.114 174.090 -0.358 0.000 1.284 22 c CA -0.165 55.900 56.329 -0.440 0.000 1.606 22 c CB -0.354 41.381 42.510 -1.292 0.000 2.251 22 c HN 0.929 nan 8.230 nan 0.000 0.502 23 T N 5.496 119.937 114.554 -0.188 0.000 2.749 23 T HA 0.434 4.787 4.350 0.005 0.000 0.287 23 T C -0.339 174.297 174.700 -0.108 0.000 0.970 23 T CA -0.218 61.807 62.100 -0.125 0.000 0.980 23 T CB 1.046 69.876 68.868 -0.062 0.000 0.924 23 T HN 0.559 nan 8.240 nan 0.000 0.456 24 V N 4.508 124.346 119.914 -0.127 0.000 2.370 24 V HA 0.575 4.698 4.120 0.005 0.000 0.279 24 V C 0.336 176.403 176.094 -0.045 0.000 1.029 24 V CA -0.674 61.565 62.300 -0.102 0.000 0.870 24 V CB 1.199 32.877 31.823 -0.241 0.000 0.984 24 V HN 1.049 nan 8.190 nan 0.000 0.451 25 S N 2.581 118.278 115.700 -0.004 0.000 2.566 25 S HA 0.813 5.286 4.470 0.005 0.000 0.298 25 S C 0.733 175.349 174.600 0.026 0.000 1.083 25 S CA -0.023 58.181 58.200 0.008 0.000 0.978 25 S CB 1.840 65.047 63.200 0.011 0.000 1.073 25 S HN 2.008 nan 8.310 nan 0.000 0.491 26 G N -0.093 108.722 108.800 0.025 0.000 2.159 26 G HA2 0.286 4.249 3.960 0.005 0.000 0.256 26 G HA3 0.286 4.249 3.960 0.005 0.000 0.256 26 G C 0.573 175.497 174.900 0.041 0.000 0.977 26 G CA 0.040 45.159 45.100 0.032 0.000 0.652 26 G HN 2.000 nan 8.290 nan 0.000 0.531 27 G N -1.855 106.972 108.800 0.045 0.000 2.356 27 G HA2 0.638 4.601 3.960 0.005 0.000 0.294 27 G HA3 0.638 4.601 3.960 0.005 0.000 0.294 27 G C -0.756 174.187 174.900 0.072 0.000 1.423 27 G CA 0.684 45.824 45.100 0.066 0.000 0.806 27 G HN 1.265 nan 8.290 nan 0.000 0.527 28 S N -1.301 114.463 115.700 0.107 0.000 2.617 28 S HA 0.521 4.994 4.470 0.005 0.000 0.283 28 S C 1.508 176.226 174.600 0.197 0.000 1.189 28 S CA -0.786 57.474 58.200 0.100 0.000 1.036 28 S CB 1.013 64.258 63.200 0.075 0.000 1.014 28 S HN 0.447 nan 8.310 nan 0.000 0.522 29 I N 2.121 122.752 120.570 0.101 0.000 2.676 29 I HA -0.039 4.134 4.170 0.005 0.000 0.259 29 I C 1.359 177.728 176.117 0.420 0.000 1.194 29 I CA 0.343 61.742 61.300 0.165 0.000 1.473 29 I CB -0.144 37.749 38.000 -0.178 0.000 1.096 29 I HN 0.517 nan 8.210 nan 0.000 0.443 30 S N 0.525 116.301 115.700 0.127 0.000 2.552 30 S HA 0.197 4.670 4.470 0.005 0.000 0.289 30 S C 1.176 175.549 174.600 -0.379 0.000 1.304 30 S CA 0.764 58.777 58.200 -0.312 0.000 1.063 30 S CB 0.367 63.386 63.200 -0.303 0.000 0.848 30 S HN 0.707 nan 8.310 nan 0.000 0.499 31 G N 3.116 111.297 108.800 -1.032 0.000 2.176 31 G HA2 -0.226 3.737 3.960 0.005 0.000 0.253 31 G HA3 -0.226 3.737 3.960 0.005 0.000 0.253 31 G C -0.070 174.446 174.900 -0.640 0.000 0.979 31 G CA 0.324 44.975 45.100 -0.749 0.000 0.641 31 G HN 0.631 nan 8.290 nan 0.000 0.530 32 F N -0.641 119.287 119.950 -0.036 0.000 2.593 32 F HA 0.733 5.264 4.527 0.007 0.000 0.320 32 F C 0.481 176.214 175.800 -0.113 0.000 1.060 32 F CA -1.122 56.811 58.000 -0.113 0.000 0.940 32 F CB 1.422 40.144 39.000 -0.464 0.000 1.268 32 F HN 0.028 nan 8.300 nan 0.000 0.475 33 H N -0.570 118.506 119.070 0.010 0.000 2.467 33 H HA 0.414 4.972 4.556 0.005 0.000 0.331 33 H C -1.472 173.575 175.328 -0.468 0.000 1.120 33 H CA -0.537 55.490 56.048 -0.035 0.000 1.270 33 H CB 0.945 30.591 29.762 -0.194 0.000 1.466 33 H HN 0.448 nan 8.280 nan 0.000 0.504 34 W N 0.885 122.186 121.300 0.002 0.000 2.915 34 W HA 0.617 5.279 4.660 0.004 0.000 0.337 34 W C -0.527 175.845 176.519 -0.244 0.000 1.102 34 W CA -0.468 56.659 57.345 -0.364 0.000 1.224 34 W CB 1.874 30.619 29.460 -1.191 0.000 1.416 34 W HN 0.404 nan 8.180 nan 0.000 0.503 35 S N 0.454 116.189 115.700 0.058 0.000 2.632 35 S HA 0.591 5.064 4.470 0.005 0.000 0.289 35 S C -1.806 172.774 174.600 -0.033 0.000 1.115 35 S CA -0.758 57.528 58.200 0.144 0.000 0.889 35 S CB 1.280 64.680 63.200 0.334 0.000 1.116 35 S HN 0.387 nan 8.310 nan 0.000 0.486 36 W N 1.347 122.760 121.300 0.190 0.000 2.573 36 W HA 0.733 5.396 4.660 0.005 0.000 0.326 36 W C -0.878 175.632 176.519 -0.015 0.000 1.049 36 W CA -0.395 57.035 57.345 0.140 0.000 1.220 36 W CB 0.838 30.407 29.460 0.182 0.000 1.373 36 W HN 0.318 nan 8.180 nan 0.000 0.507 37 I N 3.186 123.901 120.570 0.242 0.000 2.647 37 I HA 0.525 4.698 4.170 0.005 0.000 0.295 37 I C -0.241 176.004 176.117 0.213 0.000 1.078 37 I CA -1.163 60.216 61.300 0.133 0.000 1.048 37 I CB 1.963 39.942 38.000 -0.035 0.000 1.239 37 I HN 0.420 nan 8.210 nan 0.000 0.421 38 R N 3.656 124.184 120.500 0.047 0.000 2.888 38 R HA 0.808 5.151 4.340 0.005 0.000 0.266 38 R C -1.236 175.033 176.300 -0.053 0.000 1.020 38 R CA -0.965 55.009 56.100 -0.209 0.000 0.963 38 R CB 1.964 31.791 30.300 -0.788 0.000 1.197 38 R HN 0.618 nan 8.270 nan 0.000 0.481 39 Q N 1.619 121.365 119.800 -0.091 0.000 2.444 39 Q HA 0.371 4.714 4.340 0.005 0.000 0.251 39 Q C -2.632 173.352 176.000 -0.027 0.000 0.939 39 Q CA -2.109 53.705 55.803 0.020 0.000 0.740 39 Q CB 2.506 31.345 28.738 0.169 0.000 1.308 39 Q HN 0.451 nan 8.270 nan 0.000 0.461 40 P HA 0.087 nan 4.420 nan 0.000 0.269 40 P C -2.588 174.725 177.300 0.022 0.000 1.215 40 P CA -0.886 62.211 63.100 -0.007 0.000 0.780 40 P CB 0.021 31.721 31.700 -0.000 0.000 0.898 41 P HA -0.045 nan 4.420 nan 0.000 0.264 41 P C 0.866 178.194 177.300 0.046 0.000 1.193 41 P CA 1.071 64.199 63.100 0.047 0.000 0.763 41 P CB -0.020 31.715 31.700 0.058 0.000 0.810 42 G N 1.777 110.606 108.800 0.049 0.000 2.168 42 G HA2 -0.226 3.737 3.960 0.005 0.000 0.263 42 G HA3 -0.226 3.737 3.960 0.005 0.000 0.263 42 G C 0.254 175.178 174.900 0.040 0.000 0.977 42 G CA 0.339 45.467 45.100 0.046 0.000 0.659 42 G HN 0.558 nan 8.290 nan 0.000 0.533 43 K N -0.085 120.339 120.400 0.039 0.000 2.312 43 K HA 0.739 5.062 4.320 0.005 0.000 0.236 43 K C 0.956 177.582 176.600 0.042 0.000 1.079 43 K CA -0.069 56.240 56.287 0.036 0.000 0.900 43 K CB 0.381 32.899 32.500 0.030 0.000 1.297 43 K HN 0.337 nan 8.250 nan 0.000 0.498 44 G N 0.059 108.884 108.800 0.043 0.000 2.557 44 G HA2 0.489 4.452 3.960 0.005 0.000 0.292 44 G HA3 0.489 4.452 3.960 0.005 0.000 0.292 44 G C -0.397 174.543 174.900 0.067 0.000 1.237 44 G CA -0.701 44.430 45.100 0.052 0.000 0.978 44 G HN 0.266 nan 8.290 nan 0.000 0.498 45 L N -0.223 121.051 121.223 0.085 0.000 2.371 45 L HA 0.441 4.784 4.340 0.005 0.000 0.272 45 L C 0.367 177.309 176.870 0.119 0.000 1.124 45 L CA -0.183 54.727 54.840 0.118 0.000 0.816 45 L CB 1.294 43.441 42.059 0.147 0.000 1.129 45 L HN 0.556 nan 8.230 nan 0.000 0.448 46 E N 2.075 122.346 120.200 0.119 0.000 2.241 46 E HA 0.182 4.535 4.350 0.005 0.000 0.263 46 E C -1.602 175.103 176.600 0.175 0.000 0.882 46 E CA -0.767 55.713 56.400 0.134 0.000 0.769 46 E CB 1.524 31.272 29.700 0.080 0.000 1.185 46 E HN 0.456 nan 8.360 nan 0.000 0.415 47 Y N 5.131 125.486 120.300 0.093 0.000 2.359 47 Y HA 0.241 4.793 4.550 0.005 0.000 0.330 47 Y C 0.180 176.168 175.900 0.147 0.000 1.143 47 Y CA 0.197 58.365 58.100 0.113 0.000 1.318 47 Y CB 0.691 39.262 38.460 0.184 0.000 1.234 47 Y HN 0.622 nan 8.280 nan 0.000 0.522 48 I N 3.787 124.146 120.570 -0.352 0.000 3.039 48 I HA 0.365 4.538 4.170 0.005 0.000 0.270 48 I C 1.063 176.916 176.117 -0.439 0.000 1.150 48 I CA 0.671 61.833 61.300 -0.230 0.000 1.448 48 I CB 0.342 38.358 38.000 0.026 0.000 1.197 48 I HN 0.845 nan 8.210 nan 0.000 0.450 49 G N -0.206 108.118 108.800 -0.794 0.000 2.313 49 G HA2 0.332 4.295 3.960 0.005 0.000 0.296 49 G HA3 0.332 4.295 3.960 0.005 0.000 0.296 49 G C -2.065 172.835 174.900 -0.000 0.000 1.356 49 G CA -0.561 44.294 45.100 -0.408 0.000 0.833 49 G HN 0.033 nan 8.290 nan 0.000 0.552 50 Y N -0.779 119.651 120.300 0.216 0.000 2.570 50 Y HA 0.890 5.443 4.550 0.005 0.000 0.345 50 Y C -0.952 175.090 175.900 0.237 0.000 1.014 50 Y CA -2.300 55.954 58.100 0.258 0.000 1.063 50 Y CB 1.998 40.632 38.460 0.291 0.000 1.272 50 Y HN 0.727 nan 8.280 nan 0.000 0.477 51 I N 3.399 124.301 120.570 0.553 0.000 2.569 51 I HA 0.329 4.502 4.170 0.005 0.000 0.290 51 I C -1.805 174.615 176.117 0.506 0.000 1.088 51 I CA -0.883 60.689 61.300 0.452 0.000 1.047 51 I CB 1.754 39.938 38.000 0.308 0.000 1.237 51 I HN 0.863 nan 8.210 nan 0.000 0.421 52 Y N 7.805 128.281 120.300 0.293 0.000 2.301 52 Y HA 0.115 4.668 4.550 0.005 0.000 0.328 52 Y C 0.888 176.838 175.900 0.084 0.000 1.242 52 Y CA -0.545 57.578 58.100 0.038 0.000 1.323 52 Y CB 0.729 39.142 38.460 -0.078 0.000 1.266 52 Y HN 0.604 nan 8.280 nan 0.000 0.527 53 Y N 0.264 120.387 120.300 -0.294 0.000 2.315 53 Y HA -0.144 4.409 4.550 0.005 0.000 0.288 53 Y C 1.692 177.470 175.900 -0.204 0.000 1.154 53 Y CA 1.464 59.455 58.100 -0.182 0.000 1.229 53 Y CB -0.806 37.540 38.460 -0.189 0.000 0.980 53 Y HN 0.393 nan 8.280 nan 0.000 0.540 54 S N -1.089 113.842 115.700 -1.282 0.000 2.593 54 S HA 0.475 4.948 4.470 0.005 0.000 0.217 54 S C 1.566 175.984 174.600 -0.303 0.000 0.966 54 S CA 0.125 57.790 58.200 -0.893 0.000 0.914 54 S CB 0.152 62.714 63.200 -1.063 0.000 0.776 54 S HN 1.016 nan 8.310 nan 0.000 0.523 55 G N 0.528 109.248 108.800 -0.133 0.000 2.255 55 G HA2 -0.186 3.777 3.960 0.005 0.000 0.196 55 G HA3 -0.186 3.777 3.960 0.005 0.000 0.196 55 G C 0.104 175.061 174.900 0.094 0.000 0.998 55 G CA -0.169 44.939 45.100 0.014 0.000 0.656 55 G HN 0.503 nan 8.290 nan 0.000 0.490 56 S N 1.592 117.386 115.700 0.157 0.000 2.562 56 S HA 0.547 5.020 4.470 0.005 0.000 0.281 56 S C 0.620 175.326 174.600 0.176 0.000 1.333 56 S CA 0.855 59.159 58.200 0.173 0.000 1.052 56 S CB 1.161 64.510 63.200 0.249 0.000 0.884 56 S HN 1.180 nan 8.310 nan 0.000 0.506 57 T N -0.624 113.922 114.554 -0.014 0.000 2.916 57 T HA 0.766 5.119 4.350 0.005 0.000 0.292 57 T C -0.580 173.769 174.700 -0.585 0.000 1.064 57 T CA -0.898 61.049 62.100 -0.254 0.000 1.011 57 T CB 1.817 70.451 68.868 -0.389 0.000 1.152 57 T HN 0.411 nan 8.240 nan 0.000 0.510 58 S N 0.478 115.614 115.700 -0.940 0.000 2.603 58 S HA 0.589 5.062 4.470 0.005 0.000 0.274 58 S C -1.912 172.332 174.600 -0.593 0.000 1.168 58 S CA -0.800 56.887 58.200 -0.855 0.000 0.963 58 S CB 0.563 63.161 63.200 -1.003 0.000 1.078 58 S HN 0.685 nan 8.310 nan 0.000 0.477 59 Y N 2.476 122.712 120.300 -0.106 0.000 2.429 59 Y HA 0.449 5.002 4.550 0.005 0.000 0.342 59 Y C 0.714 176.639 175.900 0.043 0.000 1.004 59 Y CA -1.288 56.784 58.100 -0.046 0.000 1.075 59 Y CB 0.982 39.424 38.460 -0.031 0.000 1.214 59 Y HN 0.618 nan 8.280 nan 0.000 0.455 60 N N 3.876 122.726 118.700 0.249 0.000 2.365 60 N HA -0.031 4.712 4.740 0.005 0.000 0.265 60 N C -1.964 173.646 175.510 0.167 0.000 1.288 60 N CA -1.040 52.162 53.050 0.254 0.000 0.869 60 N CB 1.039 39.664 38.487 0.230 0.000 1.071 60 N HN 0.377 nan 8.380 nan 0.000 0.480 61 P HA -0.153 nan 4.420 nan 0.000 0.217 61 P C 1.144 178.489 177.300 0.075 0.000 1.148 61 P CA 1.438 64.595 63.100 0.095 0.000 0.828 61 P CB 0.071 31.816 31.700 0.074 0.000 0.783 62 S N -1.924 113.823 115.700 0.078 0.000 2.481 62 S HA -0.012 4.461 4.470 0.005 0.000 0.231 62 S C 1.572 176.197 174.600 0.042 0.000 0.996 62 S CA 0.832 59.065 58.200 0.056 0.000 0.942 62 S CB -1.001 62.234 63.200 0.059 0.000 0.768 62 S HN 0.135 nan 8.310 nan 0.000 0.520 63 L N -0.401 120.849 121.223 0.045 0.000 2.781 63 L HA 0.373 4.716 4.340 0.005 0.000 0.245 63 L C 0.894 177.753 176.870 -0.018 0.000 1.118 63 L CA -0.325 54.520 54.840 0.009 0.000 0.918 63 L CB 0.067 42.126 42.059 0.001 0.000 1.246 63 L HN 0.101 nan 8.230 nan 0.000 0.526 64 K N 0.843 121.261 120.400 0.030 0.000 2.559 64 K HA -0.080 4.243 4.320 0.005 0.000 0.279 64 K C 1.272 177.874 176.600 0.003 0.000 0.967 64 K CA 1.140 57.452 56.287 0.042 0.000 1.000 64 K CB 0.407 32.977 32.500 0.115 0.000 0.890 64 K HN 0.219 nan 8.250 nan 0.000 0.501 65 S N 1.764 117.456 115.700 -0.012 0.000 1.762 65 S HA -0.190 4.283 4.470 0.005 0.000 0.244 65 S C 0.751 175.321 174.600 -0.050 0.000 0.965 65 S CA 1.038 59.228 58.200 -0.018 0.000 1.348 65 S CB -1.085 62.113 63.200 -0.003 0.000 1.653 65 S HN 0.865 nan 8.310 nan 0.000 0.536 66 R N 0.236 120.690 120.500 -0.077 0.000 2.404 66 R HA 0.497 4.841 4.340 0.005 0.000 0.237 66 R C -0.296 175.910 176.300 -0.157 0.000 0.907 66 R CA 0.674 56.717 56.100 -0.095 0.000 1.063 66 R CB 1.381 31.638 30.300 -0.072 0.000 1.134 66 R HN 0.379 nan 8.270 nan 0.000 0.529 67 V N 1.534 121.303 119.914 -0.241 0.000 2.581 67 V HA 0.356 4.479 4.120 0.005 0.000 0.303 67 V C -0.213 175.533 176.094 -0.580 0.000 1.041 67 V CA -0.534 61.524 62.300 -0.404 0.000 0.907 67 V CB 1.875 33.400 31.823 -0.497 0.000 0.994 67 V HN 0.253 nan 8.190 nan 0.000 0.442 68 S N 4.966 120.401 115.700 -0.443 0.000 2.546 68 S HA 0.861 5.334 4.470 0.005 0.000 0.274 68 S C -1.064 173.469 174.600 -0.112 0.000 1.121 68 S CA -0.896 57.107 58.200 -0.328 0.000 0.887 68 S CB 1.990 65.132 63.200 -0.097 0.000 1.094 68 S HN 0.513 nan 8.310 nan 0.000 0.474 69 M N 2.295 121.997 119.600 0.171 0.000 2.591 69 M HA 0.698 5.181 4.480 0.005 0.000 0.306 69 M C -0.658 175.816 176.300 0.290 0.000 1.190 69 M CA -0.455 55.029 55.300 0.307 0.000 0.889 69 M CB 2.662 35.572 32.600 0.516 0.000 1.728 69 M HN 1.019 nan 8.290 nan 0.000 0.458 70 S N 0.583 116.453 115.700 0.283 0.000 2.618 70 S HA 0.845 5.318 4.470 0.005 0.000 0.277 70 S C -1.558 173.195 174.600 0.255 0.000 1.138 70 S CA -0.881 57.450 58.200 0.218 0.000 0.844 70 S CB 2.146 65.431 63.200 0.141 0.000 1.127 70 S HN 0.631 nan 8.310 nan 0.000 0.474 71 V N 0.837 120.860 119.914 0.182 0.000 2.735 71 V HA 0.685 4.808 4.120 0.005 0.000 0.310 71 V C -1.768 174.387 176.094 0.102 0.000 1.061 71 V CA -0.499 61.903 62.300 0.171 0.000 0.913 71 V CB 1.992 33.893 31.823 0.130 0.000 1.005 71 V HN 1.082 nan 8.190 nan 0.000 0.428 72 D N 3.503 123.955 120.400 0.086 0.000 2.434 72 D HA 0.237 4.880 4.640 0.005 0.000 0.275 72 D C 1.257 177.576 176.300 0.033 0.000 1.172 72 D CA 0.379 54.409 54.000 0.049 0.000 0.916 72 D CB 1.436 42.260 40.800 0.039 0.000 1.041 72 D HN 0.756 nan 8.370 nan 0.000 0.501 73 T N -0.889 113.687 114.554 0.037 0.000 2.849 73 T HA -0.213 4.140 4.350 0.005 0.000 0.270 73 T C 1.865 176.579 174.700 0.024 0.000 1.066 73 T CA 1.505 63.627 62.100 0.038 0.000 1.130 73 T CB -0.201 68.711 68.868 0.074 0.000 0.864 73 T HN 0.234 nan 8.240 nan 0.000 0.481 74 S N 1.714 117.427 115.700 0.021 0.000 2.423 74 S HA -0.027 4.446 4.470 0.005 0.000 0.231 74 S C 1.992 176.597 174.600 0.007 0.000 1.014 74 S CA 0.303 58.512 58.200 0.015 0.000 0.965 74 S CB -0.378 62.831 63.200 0.014 0.000 0.785 74 S HN 0.626 nan 8.310 nan 0.000 0.495 75 R N 0.643 121.144 120.500 0.003 0.000 2.432 75 R HA 0.345 4.688 4.340 0.005 0.000 0.260 75 R C -0.248 176.040 176.300 -0.020 0.000 0.935 75 R CA 0.074 56.170 56.100 -0.006 0.000 1.080 75 R CB -0.295 30.002 30.300 -0.006 0.000 1.155 75 R HN 0.482 nan 8.270 nan 0.000 0.531 76 N N 1.825 120.511 118.700 -0.023 0.000 2.716 76 N HA -0.228 4.515 4.740 0.005 0.000 0.250 76 N C -1.054 174.403 175.510 -0.088 0.000 1.033 76 N CA 0.663 53.678 53.050 -0.058 0.000 0.727 76 N CB -0.401 38.054 38.487 -0.054 0.000 0.950 76 N HN 0.343 nan 8.380 nan 0.000 0.541 77 Q N -0.096 119.675 119.800 -0.050 0.000 2.413 77 Q HA 0.714 5.057 4.340 0.005 0.000 0.276 77 Q C -0.728 175.312 176.000 0.066 0.000 1.099 77 Q CA -0.893 54.877 55.803 -0.056 0.000 0.814 77 Q CB 1.709 30.419 28.738 -0.047 0.000 1.379 77 Q HN 0.305 nan 8.270 nan 0.000 0.436 78 F N -2.107 117.804 119.950 -0.066 0.000 2.650 78 F HA 0.884 5.414 4.527 0.005 0.000 0.320 78 F C -0.708 175.247 175.800 0.259 0.000 1.091 78 F CA -0.825 57.210 58.000 0.058 0.000 0.962 78 F CB 1.674 40.688 39.000 0.024 0.000 1.363 78 F HN 0.335 nan 8.300 nan 0.000 0.482 79 S N 0.906 116.884 115.700 0.463 0.000 2.661 79 S HA 0.787 5.260 4.470 0.005 0.000 0.285 79 S C -1.971 172.819 174.600 0.317 0.000 1.138 79 S CA -0.675 57.715 58.200 0.317 0.000 0.855 79 S CB 2.121 65.390 63.200 0.114 0.000 1.136 79 S HN 0.829 nan 8.310 nan 0.000 0.484 80 L N 1.871 122.978 121.223 -0.193 0.000 2.408 80 L HA 0.698 5.041 4.340 0.005 0.000 0.268 80 L C -1.385 175.272 176.870 -0.354 0.000 0.986 80 L CA -0.120 54.455 54.840 -0.442 0.000 0.820 80 L CB 1.655 42.985 42.059 -1.216 0.000 1.303 80 L HN 0.520 nan 8.230 nan 0.000 0.411 81 E N 4.295 124.342 120.200 -0.255 0.000 2.256 81 E HA 0.834 5.187 4.350 0.005 0.000 0.267 81 E C -1.214 175.245 176.600 -0.235 0.000 0.892 81 E CA -0.540 55.725 56.400 -0.226 0.000 0.775 81 E CB 2.608 32.219 29.700 -0.148 0.000 1.207 81 E HN 0.607 nan 8.360 nan 0.000 0.420 82 V N -2.010 117.870 119.914 -0.057 0.000 3.216 82 V HA 0.719 4.842 4.120 0.005 0.000 0.273 82 V C -0.599 175.471 176.094 -0.040 0.000 1.664 82 V CA -0.744 61.527 62.300 -0.048 0.000 1.021 82 V CB 1.318 33.105 31.823 -0.060 0.000 1.250 82 V HN 0.875 nan 8.190 nan 0.000 0.463 83 T N -0.746 113.791 114.554 -0.029 0.000 2.742 83 T HA 0.852 5.205 4.350 0.005 0.000 0.282 83 T C 1.177 175.862 174.700 -0.025 0.000 1.025 83 T CA 0.008 62.089 62.100 -0.032 0.000 1.020 83 T CB 1.591 70.441 68.868 -0.030 0.000 1.317 83 T HN 2.226 nan 8.240 nan 0.000 0.538 84 A N 0.223 123.022 122.820 -0.035 0.000 2.024 84 A HA 0.239 4.562 4.320 0.005 0.000 0.220 84 A C 2.480 180.057 177.584 -0.013 0.000 1.164 84 A CA 1.984 54.001 52.037 -0.033 0.000 0.643 84 A CB -1.553 17.412 19.000 -0.058 0.000 0.806 84 A HN 1.385 nan 8.150 nan 0.000 0.451 85 A N -0.338 122.476 122.820 -0.011 0.000 2.125 85 A HA -0.125 4.198 4.320 0.005 0.000 0.219 85 A C 1.380 178.977 177.584 0.021 0.000 1.156 85 A CA 1.543 53.581 52.037 0.001 0.000 0.671 85 A CB -0.313 18.686 19.000 -0.002 0.000 0.794 85 A HN 0.486 nan 8.150 nan 0.000 0.459 86 D N -0.436 119.986 120.400 0.036 0.000 2.339 86 D HA 0.036 4.679 4.640 0.005 0.000 0.217 86 D C -0.050 176.339 176.300 0.149 0.000 1.050 86 D CA 0.345 54.402 54.000 0.096 0.000 0.856 86 D CB -0.060 40.792 40.800 0.086 0.000 0.922 86 D HN 0.184 nan 8.370 nan 0.000 0.518 87 T N 1.572 116.176 114.554 0.084 0.000 2.817 87 T HA 0.423 4.776 4.350 0.005 0.000 0.295 87 T C 0.194 174.945 174.700 0.086 0.000 0.958 87 T CA 0.075 62.232 62.100 0.095 0.000 1.157 87 T CB 0.838 69.736 68.868 0.050 0.000 0.898 87 T HN 0.152 nan 8.240 nan 0.000 0.536 88 A N 3.125 126.022 122.820 0.129 0.000 2.567 88 A HA 0.571 4.894 4.320 0.005 0.000 0.291 88 A C -0.959 176.643 177.584 0.029 0.000 1.048 88 A CA -0.802 51.229 52.037 -0.010 0.000 0.661 88 A CB 0.791 19.633 19.000 -0.262 0.000 1.288 88 A HN 0.555 nan 8.150 nan 0.000 0.424 89 V N 1.512 121.380 119.914 -0.077 0.000 2.488 89 V HA 0.320 4.443 4.120 0.005 0.000 0.277 89 V C -0.938 174.984 176.094 -0.287 0.000 1.046 89 V CA 0.350 62.563 62.300 -0.144 0.000 0.986 89 V CB 0.128 31.803 31.823 -0.246 0.000 0.989 89 V HN 0.629 nan 8.190 nan 0.000 0.475 90 Y N 4.731 124.913 120.300 -0.196 0.000 2.328 90 Y HA 0.557 5.110 4.550 0.004 0.000 0.337 90 Y C -0.250 175.638 175.900 -0.020 0.000 1.008 90 Y CA -0.604 57.476 58.100 -0.032 0.000 1.129 90 Y CB 1.100 39.575 38.460 0.025 0.000 1.185 90 Y HN 0.519 nan 8.280 nan 0.000 0.476 91 Y N 1.928 122.481 120.300 0.421 0.000 2.377 91 Y HA 0.505 5.057 4.550 0.004 0.000 0.339 91 Y C 0.265 176.287 175.900 0.205 0.000 1.011 91 Y CA -1.446 56.856 58.100 0.336 0.000 1.093 91 Y CB 1.161 39.852 38.460 0.383 0.000 1.201 91 Y HN 0.702 nan 8.280 nan 0.000 0.455 92 c N 0.881 119.532 118.600 0.086 0.000 2.364 92 c HA 1.018 5.591 4.570 0.005 0.000 0.356 92 c C 0.075 174.099 174.090 -0.109 0.000 1.201 92 c CA -0.714 55.393 56.329 -0.370 0.000 2.227 92 c CB 0.215 42.165 42.510 -0.934 0.000 2.387 92 c HN 1.023 nan 8.230 nan 0.000 0.546 93 A N 2.096 124.857 122.820 -0.099 0.000 2.606 93 A HA 0.839 5.162 4.320 0.005 0.000 0.293 93 A C -0.870 176.720 177.584 0.010 0.000 1.082 93 A CA -0.741 51.167 52.037 -0.215 0.000 0.685 93 A CB 1.196 19.687 19.000 -0.847 0.000 1.284 93 A HN 1.025 nan 8.150 nan 0.000 0.408 94 R N 0.644 121.062 120.500 -0.138 0.000 2.428 94 R HA 0.510 4.853 4.340 0.005 0.000 0.294 94 R C -1.322 174.805 176.300 -0.288 0.000 1.000 94 R CA -0.465 55.332 56.100 -0.506 0.000 0.960 94 R CB 0.781 30.633 30.300 -0.748 0.000 1.076 94 R HN 0.781 nan 8.270 nan 0.000 0.475 95 D N 3.264 123.465 120.400 -0.331 0.000 2.326 95 D HA 0.381 5.024 4.640 0.005 0.000 0.248 95 D C -0.590 175.616 176.300 -0.157 0.000 1.001 95 D CA -0.072 53.742 54.000 -0.310 0.000 0.961 95 D CB 1.257 41.879 40.800 -0.296 0.000 1.183 95 D HN 0.354 nan 8.370 nan 0.000 0.502 96 F N -2.161 117.626 119.950 -0.272 0.000 2.685 96 F HA 0.848 5.378 4.527 0.004 0.000 0.315 96 F C 0.254 175.903 175.800 -0.251 0.000 1.126 96 F CA -0.694 57.193 58.000 -0.189 0.000 0.950 96 F CB 1.460 40.390 39.000 -0.117 0.000 1.360 96 F HN 0.549 nan 8.300 nan 0.000 0.469 97 G N 0.783 109.630 108.800 0.078 0.000 2.591 97 G HA2 0.387 4.350 3.960 0.005 0.000 0.104 97 G HA3 0.387 4.350 3.960 0.005 0.000 0.104 97 G C -2.016 172.865 174.900 -0.032 0.000 1.097 97 G CA -0.318 44.746 45.100 -0.060 0.000 1.076 97 G HN 0.927 nan 8.290 nan 0.000 0.485 98 E N -1.267 118.876 120.200 -0.095 0.000 2.293 98 E HA 0.692 5.045 4.350 0.005 0.000 0.270 98 E C -1.651 174.917 176.600 -0.053 0.000 0.879 98 E CA -0.820 55.549 56.400 -0.051 0.000 0.756 98 E CB 2.019 31.682 29.700 -0.060 0.000 1.208 98 E HN 0.516 nan 8.360 nan 0.000 0.428 99 Y N 4.035 124.261 120.300 -0.124 0.000 2.736 99 Y HA 0.422 4.975 4.550 0.005 0.000 0.293 99 Y C -1.455 174.393 175.900 -0.086 0.000 1.062 99 Y CA -0.553 57.470 58.100 -0.129 0.000 1.247 99 Y CB 0.248 38.636 38.460 -0.120 0.000 1.200 99 Y HN 0.354 nan 8.280 nan 0.000 0.552 100 F N 0.959 120.643 119.950 -0.443 0.000 2.427 100 F HA 0.271 4.800 4.527 0.005 0.000 0.348 100 F C 0.858 176.832 175.800 0.290 0.000 1.125 100 F CA -1.156 56.721 58.000 -0.205 0.000 0.989 100 F CB 1.015 39.739 39.000 -0.461 0.000 1.165 100 F HN 0.186 nan 8.300 nan 0.000 0.442 101 D N 1.585 122.243 120.400 0.429 0.000 2.262 101 D HA 0.025 4.668 4.640 0.005 0.000 0.212 101 D C 0.177 176.676 176.300 0.332 0.000 0.964 101 D CA 0.796 55.041 54.000 0.408 0.000 0.875 101 D CB 0.374 41.324 40.800 0.250 0.000 0.996 101 D HN 0.225 nan 8.370 nan 0.000 0.497 102 L N 0.364 121.698 121.223 0.185 0.000 2.341 102 L HA 0.420 4.763 4.340 0.005 0.000 0.278 102 L C -1.299 175.670 176.870 0.165 0.000 1.005 102 L CA -0.579 54.384 54.840 0.205 0.000 0.818 102 L CB 1.831 43.944 42.059 0.091 0.000 1.259 102 L HN 0.009 nan 8.230 nan 0.000 0.418 103 W N 1.760 123.117 121.300 0.095 0.000 2.936 103 W HA 0.712 5.375 4.660 0.006 0.000 0.338 103 W C 0.530 177.121 176.519 0.120 0.000 1.121 103 W CA -0.778 56.621 57.345 0.089 0.000 1.209 103 W CB 1.663 31.119 29.460 -0.006 0.000 1.420 103 W HN 0.653 nan 8.180 nan 0.000 0.516 104 G N 0.558 109.584 108.800 0.376 0.000 2.621 104 G HA2 0.246 4.210 3.960 0.005 0.000 0.271 104 G HA3 0.246 4.210 3.960 0.005 0.000 0.271 104 G C 0.604 175.741 174.900 0.396 0.000 1.236 104 G CA -0.399 44.885 45.100 0.306 0.000 0.958 104 G HN 0.647 nan 8.290 nan 0.000 0.512 105 Q N -0.887 119.085 119.800 0.286 0.000 2.378 105 Q HA 0.309 4.652 4.340 0.005 0.000 0.205 105 Q C 0.985 177.181 176.000 0.327 0.000 0.954 105 Q CA 0.567 56.534 55.803 0.274 0.000 0.901 105 Q CB -0.050 28.785 28.738 0.162 0.000 0.981 105 Q HN 1.473 nan 8.270 nan 0.000 0.483 106 G N 0.222 109.174 108.800 0.253 0.000 2.788 106 G HA2 -0.147 3.816 3.960 0.005 0.000 0.686 106 G HA3 -0.147 3.816 3.960 0.005 0.000 0.686 106 G C -0.963 173.923 174.900 -0.024 0.000 1.147 106 G CA -0.220 44.828 45.100 -0.086 0.000 0.755 106 G HN 0.208 nan 8.290 nan 0.000 0.634 107 T N 0.960 115.504 114.554 -0.017 0.000 2.824 107 T HA 0.566 4.919 4.350 0.005 0.000 0.282 107 T C -0.094 174.625 174.700 0.032 0.000 0.993 107 T CA -0.516 61.599 62.100 0.024 0.000 0.967 107 T CB 1.106 70.001 68.868 0.045 0.000 0.960 107 T HN 1.507 nan 8.240 nan 0.000 0.441 108 L N 7.087 128.326 121.223 0.027 0.000 2.315 108 L HA 0.559 4.903 4.340 0.005 0.000 0.283 108 L C -0.785 176.120 176.870 0.057 0.000 1.089 108 L CA 0.066 54.936 54.840 0.049 0.000 0.833 108 L CB 0.498 42.581 42.059 0.040 0.000 1.170 108 L HN 0.438 nan 8.230 nan 0.000 0.442 109 V N 4.865 124.841 119.914 0.104 0.000 2.350 109 V HA 0.372 4.495 4.120 0.005 0.000 0.276 109 V C 0.300 176.435 176.094 0.068 0.000 1.028 109 V CA -0.435 61.892 62.300 0.044 0.000 0.860 109 V CB 1.261 33.061 31.823 -0.038 0.000 0.990 109 V HN 0.834 nan 8.190 nan 0.000 0.453 110 T N 5.045 119.623 114.554 0.039 0.000 2.743 110 T HA 0.401 4.754 4.350 0.005 0.000 0.292 110 T C -0.129 174.584 174.700 0.022 0.000 0.972 110 T CA -0.240 61.890 62.100 0.050 0.000 0.967 110 T CB 1.183 70.094 68.868 0.071 0.000 0.926 110 T HN 0.329 nan 8.240 nan 0.000 0.459 111 V N 3.921 123.843 119.914 0.013 0.000 2.318 111 V HA 0.646 4.769 4.120 0.005 0.000 0.271 111 V C 0.170 176.243 176.094 -0.035 0.000 1.030 111 V CA -0.299 61.991 62.300 -0.017 0.000 0.844 111 V CB 0.910 32.722 31.823 -0.019 0.000 1.015 111 V HN 0.895 nan 8.190 nan 0.000 0.460 112 S N 2.960 118.630 115.700 -0.050 0.000 2.543 112 S HA 0.449 4.922 4.470 0.005 0.000 0.273 112 S C 0.366 174.892 174.600 -0.123 0.000 1.152 112 S CA 0.117 58.255 58.200 -0.103 0.000 0.910 112 S CB 2.099 65.250 63.200 -0.082 0.000 1.105 112 S HN 0.861 nan 8.310 nan 0.000 0.465 113 S N 2.658 118.254 115.700 -0.174 0.000 2.603 113 S HA 0.518 4.992 4.470 0.005 0.000 0.232 113 S C 0.736 175.195 174.600 -0.235 0.000 1.016 113 S CA 0.216 58.323 58.200 -0.155 0.000 0.976 113 S CB 0.187 63.319 63.200 -0.113 0.000 0.921 113 S HN 1.197 nan 8.310 nan 0.000 0.516 114 A N 1.740 124.297 122.820 -0.439 0.000 2.531 114 A HA 0.558 4.882 4.320 0.005 0.000 0.236 114 A C 0.443 177.751 177.584 -0.460 0.000 1.062 114 A CA 0.018 51.679 52.037 -0.626 0.000 0.760 114 A CB 0.069 18.306 19.000 -1.272 0.000 0.995 114 A HN 0.425 nan 8.150 nan 0.000 0.501 115 S N 0.304 115.892 115.700 -0.186 0.000 2.638 115 S HA 0.495 4.968 4.470 0.005 0.000 0.298 115 S C 0.295 175.025 174.600 0.217 0.000 1.111 115 S CA -0.515 57.705 58.200 0.032 0.000 1.027 115 S CB 1.246 64.460 63.200 0.025 0.000 1.064 115 S HN 0.792 nan 8.310 nan 0.000 0.525 116 T N 3.192 117.919 114.554 0.289 0.000 2.905 116 T HA 0.119 4.472 4.350 0.005 0.000 0.299 116 T C -0.005 174.851 174.700 0.260 0.000 1.024 116 T CA 0.626 62.925 62.100 0.332 0.000 1.151 116 T CB -0.244 68.753 68.868 0.215 0.000 0.987 116 T HN 0.464 nan 8.240 nan 0.000 0.535 117 K N 1.889 122.477 120.400 0.315 0.000 2.571 117 K HA 0.475 4.798 4.320 0.005 0.000 0.252 117 K C 0.014 176.722 176.600 0.180 0.000 0.956 117 K CA -0.672 55.741 56.287 0.210 0.000 0.822 117 K CB 1.493 34.088 32.500 0.159 0.000 1.286 117 K HN 0.738 nan 8.250 nan 0.000 0.439 118 G N 3.564 112.450 108.800 0.143 0.000 2.539 118 G HA2 0.371 4.334 3.960 0.005 0.000 0.258 118 G HA3 0.371 4.334 3.960 0.005 0.000 0.258 118 G C -2.441 172.454 174.900 -0.009 0.000 1.202 118 G CA -0.960 44.176 45.100 0.060 0.000 0.851 118 G HN 0.422 nan 8.290 nan 0.000 0.556 119 P HA 0.255 nan 4.420 nan 0.000 0.281 119 P C -0.419 176.844 177.300 -0.062 0.000 1.249 119 P CA -0.407 62.687 63.100 -0.010 0.000 0.810 119 P CB 1.519 33.176 31.700 -0.070 0.000 1.008 120 S N 0.406 116.064 115.700 -0.069 0.000 2.525 120 S HA 0.356 4.829 4.470 0.005 0.000 0.278 120 S C 0.027 174.377 174.600 -0.418 0.000 1.234 120 S CA -0.523 57.518 58.200 -0.265 0.000 1.058 120 S CB 0.488 63.538 63.200 -0.250 0.000 0.983 120 S HN 0.192 nan 8.310 nan 0.000 0.495 121 V N 4.387 123.967 119.914 -0.557 0.000 2.459 121 V HA 0.565 4.688 4.120 0.005 0.000 0.295 121 V C -1.019 174.704 176.094 -0.617 0.000 1.029 121 V CA -0.570 61.472 62.300 -0.428 0.000 0.874 121 V CB 0.787 32.466 31.823 -0.239 0.000 0.985 121 V HN 0.739 nan 8.190 nan 0.000 0.438 122 F N 5.432 125.390 119.950 0.014 0.000 2.532 122 F HA 0.645 5.175 4.527 0.005 0.000 0.321 122 F C -2.290 173.530 175.800 0.034 0.000 1.089 122 F CA -2.731 55.282 58.000 0.021 0.000 0.926 122 F CB 2.215 41.228 39.000 0.022 0.000 1.168 122 F HN 0.281 nan 8.300 nan 0.000 0.459 123 P HA 0.274 nan 4.420 nan 0.000 0.279 123 P C -0.972 176.421 177.300 0.155 0.000 1.239 123 P CA -0.217 62.984 63.100 0.168 0.000 0.789 123 P CB 1.352 33.136 31.700 0.140 0.000 0.933 124 L N 2.242 123.552 121.223 0.145 0.000 2.335 124 L HA 0.459 4.802 4.340 0.005 0.000 0.268 124 L C 0.846 177.760 176.870 0.072 0.000 1.037 124 L CA -0.879 54.019 54.840 0.096 0.000 0.895 124 L CB 0.765 42.877 42.059 0.089 0.000 1.266 124 L HN 0.367 nan 8.230 nan 0.000 0.439 125 A N 5.215 128.069 122.820 0.056 0.000 2.462 125 A HA 0.481 4.804 4.320 0.005 0.000 0.243 125 A C -2.063 175.527 177.584 0.011 0.000 1.076 125 A CA -0.904 51.157 52.037 0.042 0.000 0.773 125 A CB -0.362 18.663 19.000 0.041 0.000 1.010 125 A HN 0.417 nan 8.150 nan 0.000 0.493 126 P HA 0.099 nan 4.420 nan 0.000 0.268 126 P C 0.062 177.354 177.300 -0.014 0.000 1.204 126 P CA 0.002 63.084 63.100 -0.030 0.000 0.768 126 P CB 0.524 32.194 31.700 -0.049 0.000 0.842 127 S N 1.868 117.557 115.700 -0.018 0.000 2.544 127 S HA 0.098 4.572 4.470 0.005 0.000 0.290 127 S C 0.549 175.145 174.600 -0.007 0.000 1.276 127 S CA -0.541 57.652 58.200 -0.011 0.000 1.075 127 S CB -0.775 62.417 63.200 -0.014 0.000 0.849 127 S HN 0.580 nan 8.310 nan 0.000 0.494 128 S N 2.737 118.436 115.700 -0.001 0.000 2.711 128 S HA -0.071 4.402 4.470 0.005 0.000 0.320 128 S C 0.323 174.923 174.600 0.002 0.000 1.240 128 S CA -0.243 57.958 58.200 0.003 0.000 1.034 128 S CB -0.162 63.040 63.200 0.003 0.000 0.741 128 S HN 0.791 nan 8.310 nan 0.000 0.496 129 K N 1.923 122.326 120.400 0.005 0.000 3.319 129 K HA 0.006 4.329 4.320 0.005 0.000 0.296 129 K C 0.495 177.098 176.600 0.004 0.000 0.916 129 K CA 0.328 56.618 56.287 0.005 0.000 1.103 129 K CB -0.831 31.675 32.500 0.010 0.000 1.142 129 K HN 0.800 nan 8.250 nan 0.000 0.416 130 S N 0.777 116.478 115.700 0.002 0.000 2.898 130 S HA -0.062 4.411 4.470 0.005 0.000 0.324 130 S C 0.414 175.015 174.600 0.002 0.000 1.171 130 S CA -0.173 58.029 58.200 0.002 0.000 1.288 130 S CB -0.011 63.189 63.200 0.001 0.000 1.490 130 S HN 0.425 nan 8.310 nan 0.000 0.570 131 T N 1.544 116.100 114.554 0.003 0.000 3.506 131 T HA -0.180 4.173 4.350 0.005 0.000 0.407 131 T C 0.064 174.765 174.700 0.002 0.000 0.766 131 T CA 0.962 63.063 62.100 0.003 0.000 2.070 131 T CB -2.131 66.739 68.868 0.002 0.000 1.712 131 T HN 1.597 nan 8.240 nan 0.000 0.692 132 S N 0.889 116.590 115.700 0.002 0.000 2.599 132 S HA 0.843 5.316 4.470 0.005 0.000 0.287 132 S C 0.350 174.952 174.600 0.002 0.000 1.105 132 S CA -0.146 58.055 58.200 0.001 0.000 0.899 132 S CB 2.555 65.754 63.200 -0.002 0.000 1.100 132 S HN 1.285 nan 8.310 nan 0.000 0.482 133 G N -0.524 108.277 108.800 0.001 0.000 5.515 133 G HA2 0.528 4.491 3.960 0.005 0.000 0.198 133 G HA3 0.528 4.491 3.960 0.005 0.000 0.198 133 G C 0.087 174.988 174.900 0.001 0.000 0.858 133 G CA 0.090 45.191 45.100 0.003 0.000 0.634 133 G HN 1.134 nan 8.290 nan 0.000 0.290 134 G N -0.359 108.440 108.800 -0.002 0.000 3.069 134 G HA2 0.548 4.511 3.960 0.005 0.000 0.205 134 G HA3 0.548 4.511 3.960 0.005 0.000 0.205 134 G C -0.354 174.541 174.900 -0.008 0.000 1.771 134 G CA 0.048 45.146 45.100 -0.004 0.000 0.739 134 G HN 0.282 nan 8.290 nan 0.000 0.784 135 T N 0.784 115.330 114.554 -0.013 0.000 2.794 135 T HA 0.656 5.009 4.350 0.005 0.000 0.280 135 T C -0.395 174.286 174.700 -0.031 0.000 0.987 135 T CA 0.133 62.221 62.100 -0.022 0.000 0.993 135 T CB 1.156 70.014 68.868 -0.017 0.000 0.939 135 T HN 0.741 nan 8.240 nan 0.000 0.449 136 A N 2.457 125.246 122.820 -0.051 0.000 2.413 136 A HA 0.918 5.241 4.320 0.005 0.000 0.307 136 A C -0.662 176.861 177.584 -0.101 0.000 1.087 136 A CA -0.816 51.181 52.037 -0.066 0.000 0.750 136 A CB 1.412 20.370 19.000 -0.069 0.000 1.296 136 A HN 0.982 nan 8.150 nan 0.000 0.423 137 A N 0.978 123.744 122.820 -0.091 0.000 2.342 137 A HA 0.801 5.124 4.320 0.005 0.000 0.323 137 A C -0.669 176.843 177.584 -0.120 0.000 1.125 137 A CA -0.421 51.552 52.037 -0.106 0.000 0.785 137 A CB 0.494 19.460 19.000 -0.057 0.000 1.221 137 A HN 1.982 nan 8.150 nan 0.000 0.463 138 L N -0.257 120.863 121.223 -0.172 0.000 2.409 138 L HA 1.090 5.433 4.340 0.005 0.000 0.255 138 L C 0.008 176.834 176.870 -0.073 0.000 1.027 138 L CA -0.062 54.704 54.840 -0.124 0.000 0.834 138 L CB 1.521 43.464 42.059 -0.194 0.000 1.426 138 L HN 1.257 nan 8.230 nan 0.000 0.411 139 G N -1.255 107.614 108.800 0.115 0.000 2.490 139 G HA2 0.570 4.533 3.960 0.005 0.000 0.308 139 G HA3 0.570 4.533 3.960 0.005 0.000 0.308 139 G C -2.002 173.151 174.900 0.422 0.000 1.286 139 G CA -0.367 44.940 45.100 0.344 0.000 0.825 139 G HN 0.808 nan 8.290 nan 0.000 0.479 140 c N -0.406 118.424 118.600 0.382 0.000 2.547 140 c HA 0.703 5.276 4.570 0.005 0.000 0.313 140 c C -0.483 173.704 174.090 0.162 0.000 1.191 140 c CA -0.564 55.881 56.329 0.194 0.000 1.474 140 c CB 0.683 43.202 42.510 0.014 0.000 2.081 140 c HN 0.812 nan 8.230 nan 0.000 0.476 141 L N 4.664 125.983 121.223 0.160 0.000 2.264 141 L HA 0.708 5.052 4.340 0.005 0.000 0.289 141 L C -0.625 176.341 176.870 0.161 0.000 1.044 141 L CA 0.255 55.199 54.840 0.174 0.000 0.807 141 L CB 1.026 43.214 42.059 0.215 0.000 1.192 141 L HN 0.499 nan 8.230 nan 0.000 0.425 142 V N 5.862 125.863 119.914 0.145 0.000 2.294 142 V HA 0.418 4.541 4.120 0.005 0.000 0.272 142 V C 0.076 176.318 176.094 0.247 0.000 1.027 142 V CA -0.593 61.776 62.300 0.116 0.000 0.823 142 V CB 0.679 32.526 31.823 0.040 0.000 1.030 142 V HN 0.766 nan 8.190 nan 0.000 0.457 143 K N 3.284 123.814 120.400 0.217 0.000 2.221 143 K HA 0.407 4.730 4.320 0.005 0.000 0.258 143 K C -0.708 176.016 176.600 0.207 0.000 0.944 143 K CA -0.507 55.924 56.287 0.241 0.000 0.823 143 K CB 0.978 33.669 32.500 0.318 0.000 1.113 143 K HN 0.645 nan 8.250 nan 0.000 0.431 144 D N 2.559 123.037 120.400 0.129 0.000 2.848 144 D HA -0.214 4.429 4.640 0.005 0.000 0.245 144 D C -1.195 175.165 176.300 0.100 0.000 1.122 144 D CA 1.205 55.241 54.000 0.060 0.000 0.769 144 D CB -1.283 39.561 40.800 0.074 0.000 1.025 144 D HN 0.507 nan 8.370 nan 0.000 0.423 145 Y N -1.377 118.955 120.300 0.054 0.000 2.598 145 Y HA 0.819 5.372 4.550 0.005 0.000 0.340 145 Y C -0.865 175.161 175.900 0.210 0.000 1.038 145 Y CA -1.702 56.380 58.100 -0.030 0.000 1.100 145 Y CB 1.571 39.828 38.460 -0.338 0.000 1.281 145 Y HN -0.017 nan 8.280 nan 0.000 0.488 146 F N 2.846 122.909 119.950 0.188 0.000 2.672 146 F HA 0.639 5.169 4.527 0.005 0.000 0.311 146 F C -3.033 173.011 175.800 0.407 0.000 1.113 146 F CA -2.129 56.044 58.000 0.289 0.000 0.996 146 F CB 2.348 41.446 39.000 0.163 0.000 1.286 146 F HN 0.445 nan 8.300 nan 0.000 0.441 147 P HA 0.204 nan 4.420 nan 0.000 0.284 147 P C -0.942 176.285 177.300 -0.122 0.000 1.292 147 P CA -0.257 62.267 63.100 -0.959 0.000 0.800 147 P CB 0.954 32.117 31.700 -0.895 0.000 1.188 148 E N 0.449 120.457 120.200 -0.320 0.000 2.418 148 E HA 0.154 4.508 4.350 0.005 0.000 0.261 148 E C -1.735 174.808 176.600 -0.095 0.000 1.070 148 E CA -0.643 55.655 56.400 -0.170 0.000 0.931 148 E CB -0.296 29.143 29.700 -0.435 0.000 0.954 148 E HN 0.443 nan 8.360 nan 0.000 0.439 149 P HA 0.334 nan 4.420 nan 0.000 0.290 149 P C -0.930 176.362 177.300 -0.012 0.000 1.302 149 P CA -0.632 62.457 63.100 -0.019 0.000 0.893 149 P CB 1.401 33.070 31.700 -0.052 0.000 1.272 150 V N -3.425 116.419 119.914 -0.116 0.000 2.919 150 V HA 0.784 4.907 4.120 0.005 0.000 0.316 150 V C -0.375 175.650 176.094 -0.114 0.000 1.077 150 V CA -0.522 61.666 62.300 -0.186 0.000 0.977 150 V CB 1.401 32.925 31.823 -0.499 0.000 1.039 150 V HN 0.528 nan 8.190 nan 0.000 0.441 151 T N 2.294 116.788 114.554 -0.100 0.000 2.855 151 T HA 0.737 5.090 4.350 0.005 0.000 0.281 151 T C -0.583 174.067 174.700 -0.083 0.000 1.007 151 T CA -0.433 61.626 62.100 -0.069 0.000 1.009 151 T CB 1.614 70.447 68.868 -0.058 0.000 0.983 151 T HN 0.762 nan 8.240 nan 0.000 0.455 152 V N 3.036 122.917 119.914 -0.054 0.000 2.531 152 V HA 0.701 4.824 4.120 0.005 0.000 0.301 152 V C -0.041 176.020 176.094 -0.055 0.000 1.034 152 V CA -0.825 61.419 62.300 -0.094 0.000 0.865 152 V CB 1.779 33.568 31.823 -0.057 0.000 0.995 152 V HN 1.094 nan 8.190 nan 0.000 0.424 153 S N 2.644 118.266 115.700 -0.129 0.000 2.715 153 S HA 0.848 5.321 4.470 0.005 0.000 0.307 153 S C -1.621 172.868 174.600 -0.184 0.000 1.119 153 S CA -0.804 57.378 58.200 -0.030 0.000 0.937 153 S CB 1.977 65.178 63.200 0.003 0.000 1.150 153 S HN 0.523 nan 8.310 nan 0.000 0.521 154 W N 0.494 121.819 121.300 0.042 0.000 2.785 154 W HA 0.546 5.208 4.660 0.004 0.000 0.333 154 W C -0.323 176.223 176.519 0.044 0.000 1.062 154 W CA -0.281 57.101 57.345 0.062 0.000 1.233 154 W CB 0.906 30.427 29.460 0.100 0.000 1.413 154 W HN 0.817 nan 8.180 nan 0.000 0.489 155 N N 1.790 120.636 118.700 0.243 0.000 2.725 155 N HA -0.236 4.507 4.740 0.005 0.000 0.251 155 N C 0.239 175.793 175.510 0.074 0.000 1.031 155 N CA 1.607 54.737 53.050 0.133 0.000 0.720 155 N CB -1.695 36.867 38.487 0.124 0.000 0.930 155 N HN 0.545 nan 8.380 nan 0.000 0.543 156 S N -2.917 112.808 115.700 0.041 0.000 3.445 156 S HA -0.173 4.300 4.470 0.005 0.000 0.319 156 S C 1.364 175.981 174.600 0.030 0.000 1.209 156 S CA 1.898 60.108 58.200 0.017 0.000 0.934 156 S CB -1.460 61.745 63.200 0.008 0.000 0.999 156 S HN 1.693 nan 8.310 nan 0.000 0.582 157 G N -0.655 108.181 108.800 0.060 0.000 2.195 157 G HA2 -0.085 3.878 3.960 0.005 0.000 0.224 157 G HA3 -0.085 3.878 3.960 0.005 0.000 0.224 157 G C 0.825 175.766 174.900 0.068 0.000 0.990 157 G CA 0.865 46.004 45.100 0.063 0.000 0.639 157 G HN 1.608 nan 8.290 nan 0.000 0.514 158 A N -0.787 122.073 122.820 0.066 0.000 2.014 158 A HA 0.541 4.864 4.320 0.005 0.000 0.218 158 A C 1.210 178.835 177.584 0.068 0.000 1.163 158 A CA 1.712 53.780 52.037 0.052 0.000 0.652 158 A CB 0.023 19.044 19.000 0.035 0.000 0.808 158 A HN 1.331 nan 8.150 nan 0.000 0.449 159 L N 0.774 122.066 121.223 0.115 0.000 2.276 159 L HA 0.492 4.835 4.340 0.005 0.000 0.286 159 L C 0.853 177.801 176.870 0.130 0.000 1.024 159 L CA 0.865 55.779 54.840 0.123 0.000 0.826 159 L CB 1.414 43.579 42.059 0.177 0.000 1.211 159 L HN 0.280 nan 8.230 nan 0.000 0.422 160 T N -1.053 113.545 114.554 0.074 0.000 3.010 160 T HA 0.146 4.499 4.350 0.005 0.000 0.252 160 T C 0.711 175.424 174.700 0.021 0.000 0.963 160 T CA 0.491 62.628 62.100 0.062 0.000 0.952 160 T CB -0.252 68.644 68.868 0.048 0.000 1.182 160 T HN 0.604 nan 8.240 nan 0.000 0.495 161 S N 1.158 116.864 115.700 0.010 0.000 2.533 161 S HA 0.467 4.940 4.470 0.005 0.000 0.282 161 S C 1.553 176.134 174.600 -0.031 0.000 1.304 161 S CA 0.401 58.596 58.200 -0.009 0.000 1.063 161 S CB -0.016 63.182 63.200 -0.003 0.000 0.881 161 S HN 1.689 nan 8.310 nan 0.000 0.493 162 G N 1.837 110.612 108.800 -0.041 0.000 2.159 162 G HA2 -0.221 3.742 3.960 0.005 0.000 0.256 162 G HA3 -0.221 3.742 3.960 0.005 0.000 0.256 162 G C 0.010 174.862 174.900 -0.081 0.000 0.977 162 G CA 0.024 45.090 45.100 -0.058 0.000 0.652 162 G HN 1.226 nan 8.290 nan 0.000 0.531 163 V N 0.665 120.539 119.914 -0.067 0.000 2.432 163 V HA 0.541 4.664 4.120 0.005 0.000 0.275 163 V C 0.279 176.409 176.094 0.060 0.000 1.043 163 V CA -0.295 61.975 62.300 -0.050 0.000 0.925 163 V CB 1.556 33.381 31.823 0.003 0.000 0.985 163 V HN 0.432 nan 8.190 nan 0.000 0.466 164 H N 2.645 121.710 119.070 -0.009 0.000 2.970 164 H HA 0.415 4.974 4.556 0.005 0.000 0.315 164 H C -0.669 174.673 175.328 0.023 0.000 0.992 164 H CA -0.528 55.475 56.048 -0.074 0.000 1.363 164 H CB 1.098 30.763 29.762 -0.161 0.000 1.532 164 H HN 0.662 nan 8.280 nan 0.000 0.514 165 T N 6.078 120.792 114.554 0.266 0.000 2.733 165 T HA 0.177 4.530 4.350 0.005 0.000 0.294 165 T C -0.383 174.409 174.700 0.154 0.000 0.956 165 T CA -0.314 61.936 62.100 0.249 0.000 0.987 165 T CB -0.039 68.955 68.868 0.209 0.000 0.920 165 T HN 0.260 nan 8.240 nan 0.000 0.470 166 F N 3.935 123.923 119.950 0.064 0.000 2.375 166 F HA 0.395 4.925 4.527 0.006 0.000 0.333 166 F C -1.651 174.193 175.800 0.074 0.000 1.104 166 F CA -2.378 55.633 58.000 0.018 0.000 1.149 166 F CB 0.196 39.151 39.000 -0.076 0.000 1.190 166 F HN 0.348 nan 8.300 nan 0.000 0.533 167 P HA 0.108 nan 4.420 nan 0.000 0.267 167 P C -0.881 176.539 177.300 0.201 0.000 1.200 167 P CA -0.147 63.060 63.100 0.178 0.000 0.772 167 P CB 0.439 32.225 31.700 0.144 0.000 0.855 168 A N 2.704 125.635 122.820 0.185 0.000 2.386 168 A HA 0.306 4.629 4.320 0.005 0.000 0.248 168 A C 0.022 177.731 177.584 0.208 0.000 1.082 168 A CA -0.268 51.900 52.037 0.219 0.000 0.789 168 A CB 0.201 19.350 19.000 0.248 0.000 1.025 168 A HN 0.438 nan 8.150 nan 0.000 0.490 169 V N 2.176 122.196 119.914 0.177 0.000 2.716 169 V HA 0.533 4.656 4.120 0.005 0.000 0.304 169 V C -0.581 175.578 176.094 0.107 0.000 1.053 169 V CA -0.643 61.731 62.300 0.125 0.000 0.984 169 V CB 1.449 33.309 31.823 0.063 0.000 1.021 169 V HN 0.863 nan 8.190 nan 0.000 0.467 170 L N 5.842 127.074 121.223 0.016 0.000 2.287 170 L HA 0.532 4.875 4.340 0.005 0.000 0.287 170 L C -0.050 176.722 176.870 -0.164 0.000 1.022 170 L CA 0.183 54.896 54.840 -0.213 0.000 0.814 170 L CB 1.480 43.391 42.059 -0.247 0.000 1.217 170 L HN 0.650 nan 8.230 nan 0.000 0.420 171 Q N 1.685 121.366 119.800 -0.198 0.000 2.256 171 Q HA 0.250 4.593 4.340 0.005 0.000 0.232 171 Q C 1.184 177.104 176.000 -0.134 0.000 0.965 171 Q CA 0.443 56.169 55.803 -0.128 0.000 0.908 171 Q CB 1.574 30.248 28.738 -0.106 0.000 1.209 171 Q HN 0.838 nan 8.270 nan 0.000 0.489 172 S N -0.614 115.030 115.700 -0.092 0.000 2.474 172 S HA -0.151 4.322 4.470 0.005 0.000 0.235 172 S C 1.645 176.186 174.600 -0.099 0.000 0.997 172 S CA 1.258 59.407 58.200 -0.084 0.000 0.949 172 S CB -0.208 62.958 63.200 -0.058 0.000 0.766 172 S HN 0.617 nan 8.310 nan 0.000 0.517 173 S N 0.936 116.572 115.700 -0.106 0.000 2.469 173 S HA 0.240 4.713 4.470 0.005 0.000 0.238 173 S C 1.817 176.319 174.600 -0.162 0.000 0.998 173 S CA 0.866 58.998 58.200 -0.113 0.000 0.957 173 S CB -1.141 62.001 63.200 -0.096 0.000 0.764 173 S HN 1.596 nan 8.310 nan 0.000 0.514 174 G N 0.368 109.048 108.800 -0.200 0.000 2.176 174 G HA2 -0.202 3.761 3.960 0.005 0.000 0.253 174 G HA3 -0.202 3.761 3.960 0.005 0.000 0.253 174 G C -0.117 174.595 174.900 -0.314 0.000 0.979 174 G CA 0.266 45.204 45.100 -0.270 0.000 0.641 174 G HN 0.557 nan 8.290 nan 0.000 0.530 175 L N -0.198 120.869 121.223 -0.260 0.000 2.331 175 L HA 0.698 5.042 4.340 0.005 0.000 0.275 175 L C 0.371 177.026 176.870 -0.358 0.000 1.022 175 L CA -1.481 53.240 54.840 -0.198 0.000 0.812 175 L CB 1.043 43.045 42.059 -0.094 0.000 1.257 175 L HN 0.072 nan 8.230 nan 0.000 0.435 176 Y N 0.093 120.190 120.300 -0.339 0.000 2.354 176 Y HA 0.441 4.995 4.550 0.005 0.000 0.322 176 Y C 0.396 175.975 175.900 -0.534 0.000 1.253 176 Y CA -0.183 57.613 58.100 -0.506 0.000 1.272 176 Y CB 1.864 39.818 38.460 -0.845 0.000 1.255 176 Y HN 0.465 nan 8.280 nan 0.000 0.500 177 S N 2.366 118.049 115.700 -0.028 0.000 2.541 177 S HA 0.750 5.223 4.470 0.005 0.000 0.280 177 S C -1.555 173.187 174.600 0.237 0.000 1.112 177 S CA -0.774 57.511 58.200 0.142 0.000 0.925 177 S CB 1.606 64.870 63.200 0.106 0.000 1.067 177 S HN 0.514 nan 8.310 nan 0.000 0.479 178 L N -0.581 120.831 121.223 0.314 0.000 2.341 178 L HA 0.992 5.335 4.340 0.005 0.000 0.254 178 L C -0.662 176.320 176.870 0.187 0.000 1.040 178 L CA -0.549 54.435 54.840 0.241 0.000 0.837 178 L CB 1.418 43.639 42.059 0.271 0.000 1.425 178 L HN 0.477 nan 8.230 nan 0.000 0.414 179 S N -0.193 115.609 115.700 0.171 0.000 2.548 179 S HA 0.775 5.248 4.470 0.005 0.000 0.286 179 S C -0.976 173.785 174.600 0.269 0.000 1.098 179 S CA -0.626 57.669 58.200 0.159 0.000 0.930 179 S CB 1.664 64.886 63.200 0.037 0.000 1.070 179 S HN 0.835 nan 8.310 nan 0.000 0.480 180 S N 1.741 117.624 115.700 0.304 0.000 2.478 180 S HA 0.730 5.203 4.470 0.005 0.000 0.312 180 S C -1.113 173.764 174.600 0.460 0.000 1.094 180 S CA -0.462 57.998 58.200 0.434 0.000 1.081 180 S CB 0.519 64.013 63.200 0.490 0.000 1.007 180 S HN 0.477 nan 8.310 nan 0.000 0.475 181 V N 5.257 125.374 119.914 0.338 0.000 2.588 181 V HA 0.561 4.684 4.120 0.005 0.000 0.304 181 V C -0.560 175.495 176.094 -0.066 0.000 1.042 181 V CA -0.712 61.671 62.300 0.138 0.000 0.877 181 V CB 1.991 33.905 31.823 0.152 0.000 0.996 181 V HN 0.727 nan 8.190 nan 0.000 0.425 182 V N 3.081 122.784 119.914 -0.351 0.000 2.435 182 V HA 0.466 4.589 4.120 0.005 0.000 0.290 182 V C 0.266 176.185 176.094 -0.292 0.000 1.030 182 V CA -0.360 61.669 62.300 -0.453 0.000 0.881 182 V CB 1.925 33.242 31.823 -0.843 0.000 0.983 182 V HN 0.930 nan 8.190 nan 0.000 0.445 183 T N 4.985 119.432 114.554 -0.179 0.000 2.749 183 T HA 0.616 4.969 4.350 0.005 0.000 0.287 183 T C -0.241 174.382 174.700 -0.129 0.000 0.970 183 T CA -0.338 61.688 62.100 -0.123 0.000 0.980 183 T CB 1.177 70.015 68.868 -0.049 0.000 0.924 183 T HN 0.753 nan 8.240 nan 0.000 0.456 184 V N 1.556 121.387 119.914 -0.137 0.000 3.040 184 V HA 0.807 4.930 4.120 0.005 0.000 0.312 184 V C -2.898 173.168 176.094 -0.048 0.000 1.115 184 V CA -3.241 59.004 62.300 -0.092 0.000 0.998 184 V CB 2.007 33.743 31.823 -0.144 0.000 1.042 184 V HN 0.511 nan 8.190 nan 0.000 0.433 185 P HA 0.199 nan 4.420 nan 0.000 0.267 185 P C 0.750 178.054 177.300 0.008 0.000 1.205 185 P CA 0.262 63.363 63.100 0.002 0.000 0.765 185 P CB 1.345 33.054 31.700 0.015 0.000 0.828 186 S N 2.365 118.065 115.700 0.001 0.000 2.402 186 S HA -0.177 4.296 4.470 0.005 0.000 0.233 186 S C 1.986 176.600 174.600 0.024 0.000 1.030 186 S CA 2.021 60.223 58.200 0.004 0.000 1.003 186 S CB -0.823 62.377 63.200 -0.000 0.000 0.813 186 S HN 0.736 nan 8.310 nan 0.000 0.477 187 S N 2.333 118.049 115.700 0.026 0.000 2.400 187 S HA -0.156 4.317 4.470 0.005 0.000 0.232 187 S C 2.005 176.635 174.600 0.051 0.000 1.025 187 S CA 1.342 59.561 58.200 0.032 0.000 0.993 187 S CB -0.829 62.385 63.200 0.025 0.000 0.808 187 S HN 0.671 nan 8.310 nan 0.000 0.478 188 S N 2.695 118.439 115.700 0.074 0.000 2.399 188 S HA 0.019 4.492 4.470 0.005 0.000 0.231 188 S C 1.851 176.549 174.600 0.163 0.000 1.022 188 S CA 0.801 59.071 58.200 0.116 0.000 0.983 188 S CB -0.810 62.500 63.200 0.183 0.000 0.803 188 S HN 0.383 nan 8.310 nan 0.000 0.480 189 L N 1.634 122.952 121.223 0.159 0.000 2.270 189 L HA -0.072 4.271 4.340 0.005 0.000 0.217 189 L C 2.509 179.453 176.870 0.123 0.000 1.107 189 L CA 1.947 56.890 54.840 0.172 0.000 0.772 189 L CB -2.089 40.023 42.059 0.087 0.000 0.902 189 L HN 0.629 nan 8.230 nan 0.000 0.439 190 G N -2.546 106.302 108.800 0.080 0.000 2.656 190 G HA2 -0.113 3.850 3.960 0.005 0.000 0.211 190 G HA3 -0.113 3.850 3.960 0.005 0.000 0.211 190 G C 1.545 176.467 174.900 0.036 0.000 1.137 190 G CA 0.733 45.864 45.100 0.052 0.000 0.802 190 G HN 0.313 nan 8.290 nan 0.000 0.527 191 T N -0.748 113.826 114.554 0.033 0.000 3.069 191 T HA 0.306 4.659 4.350 0.005 0.000 0.252 191 T C 0.430 175.118 174.700 -0.019 0.000 1.053 191 T CA 0.094 62.200 62.100 0.009 0.000 0.964 191 T CB -0.107 68.767 68.868 0.010 0.000 1.005 191 T HN 0.400 nan 8.240 nan 0.000 0.532 192 Q N 0.657 120.435 119.800 -0.036 0.000 2.575 192 Q HA 0.460 4.803 4.340 0.005 0.000 0.290 192 Q C -1.402 174.471 176.000 -0.212 0.000 0.963 192 Q CA -0.766 54.950 55.803 -0.146 0.000 0.783 192 Q CB 1.798 30.401 28.738 -0.225 0.000 1.467 192 Q HN 0.325 nan 8.270 nan 0.000 0.402 193 T N -1.198 113.175 114.554 -0.303 0.000 2.950 193 T HA 0.682 5.035 4.350 0.005 0.000 0.288 193 T C -1.118 173.307 174.700 -0.458 0.000 1.035 193 T CA -0.424 61.543 62.100 -0.221 0.000 1.028 193 T CB 0.926 69.763 68.868 -0.053 0.000 1.109 193 T HN 0.455 nan 8.240 nan 0.000 0.514 194 Y N -0.003 120.379 120.300 0.137 0.000 2.329 194 Y HA 0.623 5.175 4.550 0.005 0.000 0.328 194 Y C -0.408 175.678 175.900 0.311 0.000 0.992 194 Y CA -1.074 57.178 58.100 0.253 0.000 1.151 194 Y CB 1.554 40.145 38.460 0.219 0.000 1.150 194 Y HN 0.566 nan 8.280 nan 0.000 0.450 195 I N 3.964 124.776 120.570 0.404 0.000 2.466 195 I HA 0.377 4.550 4.170 0.005 0.000 0.289 195 I C -0.464 175.605 176.117 -0.079 0.000 1.026 195 I CA -0.915 60.479 61.300 0.157 0.000 1.078 195 I CB 1.281 39.316 38.000 0.058 0.000 1.249 195 I HN 0.685 nan 8.210 nan 0.000 0.429 196 c N 3.104 121.400 118.600 -0.508 0.000 2.388 196 c HA 0.560 5.133 4.570 0.005 0.000 0.362 196 c C -0.101 173.688 174.090 -0.501 0.000 1.266 196 c CA -0.779 54.927 56.329 -1.038 0.000 2.028 196 c CB -0.507 41.127 42.510 -1.460 0.000 2.440 196 c HN 0.798 nan 8.230 nan 0.000 0.547 197 N N 1.997 120.438 118.700 -0.430 0.000 2.501 197 N HA 0.536 5.279 4.740 0.005 0.000 0.245 197 N C -1.030 174.343 175.510 -0.229 0.000 0.974 197 N CA -0.452 52.453 53.050 -0.243 0.000 0.941 197 N CB 1.665 40.060 38.487 -0.153 0.000 1.122 197 N HN 0.636 nan 8.380 nan 0.000 0.507 198 V N 2.190 121.986 119.914 -0.196 0.000 2.398 198 V HA 0.395 4.518 4.120 0.005 0.000 0.286 198 V C -0.272 175.749 176.094 -0.122 0.000 1.026 198 V CA -0.701 61.496 62.300 -0.171 0.000 0.868 198 V CB 1.255 32.970 31.823 -0.180 0.000 0.982 198 V HN 0.664 nan 8.190 nan 0.000 0.443 199 N N 2.532 121.169 118.700 -0.105 0.000 2.448 199 N HA 0.275 5.018 4.740 0.005 0.000 0.279 199 N C -1.101 174.380 175.510 -0.048 0.000 1.025 199 N CA -0.523 52.484 53.050 -0.072 0.000 0.898 199 N CB 1.194 39.638 38.487 -0.071 0.000 1.303 199 N HN 0.770 nan 8.380 nan 0.000 0.495 200 H N 2.932 121.917 119.070 -0.142 0.000 2.680 200 H HA 0.351 4.910 4.556 0.005 0.000 0.260 200 H C 0.718 175.991 175.328 -0.092 0.000 1.328 200 H CA -0.199 55.758 56.048 -0.151 0.000 1.269 200 H CB 0.491 30.160 29.762 -0.155 0.000 1.446 200 H HN 0.500 nan 8.280 nan 0.000 0.527 201 K N 3.195 123.435 120.400 -0.267 0.000 2.103 201 K HA -0.096 4.228 4.320 0.005 0.000 0.207 201 K C -0.871 175.545 176.600 -0.307 0.000 1.048 201 K CA 1.518 57.668 56.287 -0.229 0.000 0.930 201 K CB -0.628 31.778 32.500 -0.156 0.000 0.716 201 K HN 0.484 nan 8.250 nan 0.000 0.444 202 P HA -0.142 nan 4.420 nan 0.000 0.219 202 P C 0.948 178.094 177.300 -0.257 0.000 1.146 202 P CA 1.429 64.303 63.100 -0.377 0.000 0.808 202 P CB 0.109 31.553 31.700 -0.427 0.000 0.779 203 S N -3.112 112.411 115.700 -0.295 0.000 2.578 203 S HA 0.156 4.629 4.470 0.005 0.000 0.231 203 S C 0.537 175.133 174.600 -0.006 0.000 0.994 203 S CA -0.329 57.867 58.200 -0.007 0.000 0.956 203 S CB -1.194 62.152 63.200 0.244 0.000 0.870 203 S HN 0.022 nan 8.310 nan 0.000 0.494 204 N N 1.072 119.732 118.700 -0.066 0.000 2.721 204 N HA -0.129 4.614 4.740 0.005 0.000 0.249 204 N C -1.115 174.390 175.510 -0.008 0.000 1.072 204 N CA 1.042 54.068 53.050 -0.040 0.000 0.710 204 N CB -1.381 37.088 38.487 -0.030 0.000 0.993 204 N HN 0.431 nan 8.380 nan 0.000 0.547 205 T N 0.913 115.480 114.554 0.021 0.000 2.744 205 T HA 0.340 4.693 4.350 0.005 0.000 0.291 205 T C 0.167 174.865 174.700 -0.002 0.000 0.957 205 T CA -0.244 61.874 62.100 0.030 0.000 1.002 205 T CB 1.340 70.256 68.868 0.080 0.000 0.919 205 T HN 0.038 nan 8.240 nan 0.000 0.468 206 K N 2.461 122.845 120.400 -0.025 0.000 2.345 206 K HA 0.709 5.032 4.320 0.005 0.000 0.255 206 K C -1.324 175.241 176.600 -0.059 0.000 0.934 206 K CA -0.798 55.460 56.287 -0.047 0.000 0.801 206 K CB 2.283 34.756 32.500 -0.045 0.000 1.137 206 K HN 0.287 nan 8.250 nan 0.000 0.424 207 V N 2.641 122.506 119.914 -0.083 0.000 2.686 207 V HA 0.260 4.383 4.120 0.005 0.000 0.306 207 V C -1.101 174.924 176.094 -0.115 0.000 1.065 207 V CA -1.014 61.229 62.300 -0.096 0.000 0.894 207 V CB 2.150 33.904 31.823 -0.115 0.000 1.004 207 V HN 0.721 nan 8.190 nan 0.000 0.424 208 D N 3.288 123.629 120.400 -0.099 0.000 2.192 208 D HA 0.625 5.268 4.640 0.005 0.000 0.246 208 D C -0.510 175.733 176.300 -0.096 0.000 1.042 208 D CA -0.548 53.388 54.000 -0.107 0.000 0.847 208 D CB 2.485 43.240 40.800 -0.075 0.000 1.186 208 D HN 0.414 nan 8.370 nan 0.000 0.461 209 K N 1.385 121.718 120.400 -0.111 0.000 2.578 209 K HA 0.222 4.545 4.320 0.005 0.000 0.250 209 K C -0.924 175.667 176.600 -0.015 0.000 0.955 209 K CA -0.706 55.540 56.287 -0.067 0.000 0.825 209 K CB 1.350 33.799 32.500 -0.085 0.000 1.151 209 K HN 0.148 nan 8.250 nan 0.000 0.432 210 K N 3.186 123.604 120.400 0.031 0.000 2.322 210 K HA 0.329 4.652 4.320 0.005 0.000 0.283 210 K C -1.000 175.677 176.600 0.129 0.000 1.042 210 K CA -0.544 55.797 56.287 0.090 0.000 0.958 210 K CB 0.768 33.311 32.500 0.072 0.000 0.984 210 K HN 0.372 nan 8.250 nan 0.000 0.473 211 V N 5.737 125.777 119.914 0.211 0.000 2.350 211 V HA 0.253 4.376 4.120 0.005 0.000 0.285 211 V C -0.513 175.697 176.094 0.193 0.000 1.014 211 V CA -0.614 61.813 62.300 0.213 0.000 0.831 211 V CB 0.954 32.958 31.823 0.302 0.000 1.000 211 V HN 0.936 nan 8.190 nan 0.000 0.433 212 E N 5.641 125.922 120.200 0.134 0.000 2.369 212 E HA 0.644 4.997 4.350 0.005 0.000 0.270 212 E C -3.019 173.628 176.600 0.079 0.000 0.909 212 E CA -2.476 53.993 56.400 0.115 0.000 0.775 212 E CB 2.210 31.971 29.700 0.101 0.000 1.270 212 E HN 0.347 nan 8.360 nan 0.000 0.445 213 P HA -0.038 nan 4.420 nan 0.000 0.265 213 P C -0.560 176.764 177.300 0.040 0.000 1.187 213 P CA -0.037 63.088 63.100 0.043 0.000 0.766 213 P CB 0.524 32.247 31.700 0.038 0.000 0.820 214 K N 1.726 122.144 120.400 0.031 0.000 2.319 214 K HA 0.173 4.496 4.320 0.005 0.000 0.265 214 K C 1.057 177.672 176.600 0.025 0.000 1.000 214 K CA -0.006 56.298 56.287 0.029 0.000 0.943 214 K CB 0.357 32.870 32.500 0.021 0.000 0.950 214 K HN 0.593 nan 8.250 nan 0.000 0.485 215 S N 2.263 117.978 115.700 0.024 0.000 2.430 215 S HA 0.382 4.855 4.470 0.005 0.000 0.246 215 S C 0.379 174.989 174.600 0.016 0.000 1.155 215 S CA -0.210 58.003 58.200 0.021 0.000 1.054 215 S CB -0.517 62.697 63.200 0.022 0.000 1.154 215 S HN 1.343 nan 8.310 nan 0.000 0.482 216 C N 0.000 119.308 119.300 0.014 0.000 2.653 216 C HA 0.000 4.463 4.460 0.005 0.000 0.325 216 C CA 0.000 59.025 59.018 0.011 0.000 1.963 216 C CB 0.000 27.746 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568