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 2r56_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVSLRESGGG LVQPGRSLRL ScTASGFTFR HHGMTWVRQA PGKGLEWVAS DATA SEQUENCE LSGSGTKTHF ADSVKGRFTI SRDNSNNTLY LQMDNVRDED TAIYYcAKAK DATA SEQUENCE RVGATGYFDL WGRGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKAE P 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 0.000 176.038 176.000 0.064 0.000 1.003 1 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 V N 3.071 123.042 119.914 0.096 0.000 2.450 2 V HA 0.591 4.714 4.120 0.006 0.000 0.281 2 V C -0.636 175.541 176.094 0.139 0.000 1.019 2 V CA 1.468 63.866 62.300 0.162 0.000 1.062 2 V CB 0.696 32.612 31.823 0.156 0.000 0.979 2 V HN 0.453 nan 8.190 nan 0.000 0.477 3 S N 6.360 122.164 115.700 0.173 0.000 2.615 3 S HA 0.695 5.168 4.470 0.006 0.000 0.268 3 S C -1.389 173.302 174.600 0.152 0.000 1.146 3 S CA -1.049 57.230 58.200 0.132 0.000 0.818 3 S CB 1.415 64.663 63.200 0.080 0.000 1.111 3 S HN 0.780 nan 8.310 nan 0.000 0.465 4 L N 0.969 122.262 121.223 0.116 0.000 2.404 4 L HA 0.613 4.957 4.340 0.006 0.000 0.272 4 L C -0.427 176.481 176.870 0.064 0.000 0.980 4 L CA -0.559 54.335 54.840 0.089 0.000 0.836 4 L CB 2.023 44.130 42.059 0.080 0.000 1.238 4 L HN 0.664 nan 8.230 nan 0.000 0.408 5 R N 3.423 123.941 120.500 0.029 0.000 2.388 5 R HA 0.293 4.636 4.340 0.006 0.000 0.314 5 R C -0.699 175.622 176.300 0.035 0.000 0.959 5 R CA -0.695 55.426 56.100 0.035 0.000 0.851 5 R CB 1.997 32.307 30.300 0.017 0.000 1.168 5 R HN 0.534 nan 8.270 nan 0.000 0.472 6 E N 2.059 122.306 120.200 0.078 0.000 2.283 6 E HA 0.472 4.825 4.350 0.006 0.000 0.267 6 E C -0.518 176.139 176.600 0.095 0.000 1.045 6 E CA -0.611 55.867 56.400 0.129 0.000 0.884 6 E CB 1.819 31.668 29.700 0.249 0.000 1.106 6 E HN 0.541 nan 8.360 nan 0.000 0.408 7 S N -1.408 114.350 115.700 0.096 0.000 2.611 7 S HA 0.661 5.135 4.470 0.006 0.000 0.268 7 S C 0.474 175.086 174.600 0.019 0.000 1.156 7 S CA -0.238 57.988 58.200 0.042 0.000 0.817 7 S CB 1.212 64.427 63.200 0.025 0.000 1.122 7 S HN 1.181 nan 8.310 nan 0.000 0.466 8 G N -0.371 108.418 108.800 -0.018 0.000 2.253 8 G HA2 0.084 4.047 3.960 0.006 0.000 0.209 8 G HA3 0.084 4.047 3.960 0.006 0.000 0.209 8 G C 0.683 175.526 174.900 -0.096 0.000 0.997 8 G CA 0.114 45.181 45.100 -0.054 0.000 0.640 8 G HN 1.678 nan 8.290 nan 0.000 0.496 9 G N 0.204 108.950 108.800 -0.090 0.000 2.491 9 G HA2 0.688 4.652 3.960 0.006 0.000 0.242 9 G HA3 0.688 4.652 3.960 0.006 0.000 0.242 9 G C 0.556 175.405 174.900 -0.085 0.000 1.266 9 G CA 0.994 46.029 45.100 -0.107 0.000 0.844 9 G HN 1.608 nan 8.290 nan 0.000 0.571 10 G N -0.262 108.484 108.800 -0.090 0.000 2.364 10 G HA2 0.465 4.428 3.960 0.006 0.000 0.286 10 G HA3 0.465 4.428 3.960 0.006 0.000 0.286 10 G C -1.563 173.298 174.900 -0.065 0.000 1.241 10 G CA -0.712 44.343 45.100 -0.074 0.000 0.887 10 G HN 1.082 nan 8.290 nan 0.000 0.484 11 L N 0.958 122.154 121.223 -0.045 0.000 2.281 11 L HA 0.786 5.129 4.340 0.006 0.000 0.285 11 L C -0.117 176.753 176.870 0.000 0.000 1.074 11 L CA -0.583 54.253 54.840 -0.007 0.000 0.817 11 L CB 1.169 43.249 42.059 0.034 0.000 1.168 11 L HN 0.733 nan 8.230 nan 0.000 0.434 12 V N 5.555 125.474 119.914 0.009 0.000 2.876 12 V HA 0.495 4.619 4.120 0.006 0.000 0.312 12 V C -0.483 175.627 176.094 0.026 0.000 1.085 12 V CA -0.526 61.772 62.300 -0.004 0.000 0.945 12 V CB 2.215 34.011 31.823 -0.044 0.000 1.017 12 V HN 0.910 nan 8.190 nan 0.000 0.428 13 Q N 5.136 124.947 119.800 0.019 0.000 2.259 13 Q HA 0.412 4.755 4.340 0.006 0.000 0.246 13 Q C -2.472 173.542 176.000 0.024 0.000 0.920 13 Q CA -1.729 54.091 55.803 0.029 0.000 0.895 13 Q CB 1.419 30.169 28.738 0.020 0.000 1.220 13 Q HN 0.549 nan 8.270 nan 0.000 0.439 14 P HA -0.075 nan 4.420 nan 0.000 0.260 14 P C 0.323 177.636 177.300 0.020 0.000 1.185 14 P CA 1.233 64.352 63.100 0.031 0.000 0.763 14 P CB 0.353 32.072 31.700 0.032 0.000 0.776 15 G N 2.413 111.225 108.800 0.021 0.000 2.258 15 G HA2 -0.205 3.758 3.960 0.006 0.000 0.233 15 G HA3 -0.205 3.758 3.960 0.006 0.000 0.233 15 G C 0.587 175.488 174.900 0.001 0.000 1.006 15 G CA -0.446 44.662 45.100 0.012 0.000 0.620 15 G HN 0.452 nan 8.290 nan 0.000 0.511 16 R N 1.006 121.504 120.500 -0.005 0.000 2.668 16 R HA 0.661 5.004 4.340 0.006 0.000 0.268 16 R C 0.657 176.935 176.300 -0.037 0.000 1.232 16 R CA 0.594 56.681 56.100 -0.021 0.000 1.166 16 R CB 0.496 30.782 30.300 -0.023 0.000 1.179 16 R HN 0.871 nan 8.270 nan 0.000 0.606 17 S N -0.303 115.360 115.700 -0.061 0.000 2.536 17 S HA 0.641 5.114 4.470 0.006 0.000 0.287 17 S C -0.964 173.559 174.600 -0.128 0.000 1.101 17 S CA -0.907 57.234 58.200 -0.098 0.000 0.950 17 S CB 1.795 64.942 63.200 -0.089 0.000 1.056 17 S HN 0.332 nan 8.310 nan 0.000 0.481 18 L N 1.323 122.430 121.223 -0.194 0.000 2.354 18 L HA 0.697 5.040 4.340 0.006 0.000 0.264 18 L C -0.595 176.118 176.870 -0.260 0.000 1.008 18 L CA -0.705 54.009 54.840 -0.209 0.000 0.819 18 L CB 2.136 44.056 42.059 -0.232 0.000 1.339 18 L HN 0.933 nan 8.230 nan 0.000 0.420 19 R N 3.336 123.714 120.500 -0.204 0.000 2.360 19 R HA 0.582 4.926 4.340 0.006 0.000 0.318 19 R C -1.631 174.578 176.300 -0.152 0.000 0.950 19 R CA -0.760 55.229 56.100 -0.185 0.000 0.837 19 R CB 1.023 31.252 30.300 -0.119 0.000 1.165 19 R HN 0.533 nan 8.270 nan 0.000 0.458 20 L N 2.594 123.679 121.223 -0.231 0.000 2.357 20 L HA 0.441 4.784 4.340 0.006 0.000 0.273 20 L C -0.149 176.764 176.870 0.072 0.000 1.080 20 L CA 0.242 54.967 54.840 -0.191 0.000 0.803 20 L CB 1.755 43.491 42.059 -0.539 0.000 1.174 20 L HN 0.731 nan 8.230 nan 0.000 0.443 21 S N 1.601 117.400 115.700 0.165 0.000 2.548 21 S HA 0.619 5.092 4.470 0.006 0.000 0.286 21 S C -0.947 173.755 174.600 0.171 0.000 1.098 21 S CA -0.827 57.484 58.200 0.184 0.000 0.930 21 S CB 1.565 64.868 63.200 0.171 0.000 1.070 21 S HN 0.679 nan 8.310 nan 0.000 0.480 22 c N 3.004 121.628 118.600 0.039 0.000 2.340 22 c HA 0.759 5.332 4.570 0.006 0.000 0.323 22 c C 0.041 174.024 174.090 -0.178 0.000 1.260 22 c CA 0.011 56.318 56.329 -0.037 0.000 1.464 22 c CB 0.045 42.453 42.510 -0.171 0.000 2.156 22 c HN 0.971 nan 8.230 nan 0.000 0.476 23 T N 5.203 119.673 114.554 -0.140 0.000 2.767 23 T HA 0.627 4.981 4.350 0.006 0.000 0.288 23 T C 0.191 174.774 174.700 -0.194 0.000 0.963 23 T CA -0.073 61.903 62.100 -0.207 0.000 1.019 23 T CB 1.148 69.933 68.868 -0.139 0.000 0.923 23 T HN 0.979 nan 8.240 nan 0.000 0.468 24 A N 2.968 125.581 122.820 -0.346 0.000 2.311 24 A HA 0.916 5.239 4.320 0.006 0.000 0.334 24 A C 0.073 177.452 177.584 -0.342 0.000 1.139 24 A CA -0.701 51.164 52.037 -0.286 0.000 0.830 24 A CB 1.007 19.773 19.000 -0.391 0.000 1.234 24 A HN 1.014 nan 8.150 nan 0.000 0.483 25 S N -0.715 114.834 115.700 -0.253 0.000 2.565 25 S HA 0.613 5.086 4.470 0.006 0.000 0.274 25 S C 0.244 174.811 174.600 -0.056 0.000 1.144 25 S CA 0.353 58.427 58.200 -0.211 0.000 0.849 25 S CB 0.847 63.986 63.200 -0.101 0.000 1.103 25 S HN 2.714 nan 8.310 nan 0.000 0.455 26 G N 0.566 109.339 108.800 -0.046 0.000 2.175 26 G HA2 -0.046 3.917 3.960 0.006 0.000 0.244 26 G HA3 -0.046 3.917 3.960 0.006 0.000 0.244 26 G C -0.157 174.879 174.900 0.225 0.000 0.982 26 G CA 0.615 45.776 45.100 0.103 0.000 0.641 26 G HN 2.080 nan 8.290 nan 0.000 0.527 27 F N -2.076 117.895 119.950 0.036 0.000 2.745 27 F HA 0.738 5.268 4.527 0.005 0.000 0.316 27 F C -0.184 175.672 175.800 0.094 0.000 1.155 27 F CA -0.862 57.179 58.000 0.068 0.000 0.937 27 F CB 0.616 39.648 39.000 0.053 0.000 1.361 27 F HN -0.021 nan 8.300 nan 0.000 0.472 28 T N 3.164 117.880 114.554 0.269 0.000 2.863 28 T HA 0.116 4.470 4.350 0.006 0.000 0.299 28 T C 0.685 175.525 174.700 0.234 0.000 0.973 28 T CA -0.055 62.072 62.100 0.045 0.000 0.994 28 T CB -0.301 68.429 68.868 -0.230 0.000 0.961 28 T HN 0.574 nan 8.240 nan 0.000 0.552 29 F N 4.360 124.208 119.950 -0.169 0.000 2.063 29 F HA -0.281 4.250 4.527 0.007 0.000 0.298 29 F C 2.445 178.331 175.800 0.143 0.000 1.105 29 F CA 1.756 59.741 58.000 -0.025 0.000 1.215 29 F CB -0.099 38.785 39.000 -0.192 0.000 0.972 29 F HN 0.543 nan 8.300 nan 0.000 0.483 30 R N -0.834 119.706 120.500 0.066 0.000 2.341 30 R HA -0.133 4.210 4.340 0.006 0.000 0.213 30 R C 1.257 177.606 176.300 0.083 0.000 1.082 30 R CA 1.898 57.999 56.100 0.001 0.000 1.017 30 R CB -1.363 28.974 30.300 0.062 0.000 0.860 30 R HN 0.518 nan 8.270 nan 0.000 0.473 31 H N -0.411 118.616 119.070 -0.072 0.000 2.526 31 H HA 0.203 4.763 4.556 0.006 0.000 0.274 31 H C -0.322 174.665 175.328 -0.567 0.000 0.999 31 H CA -0.382 55.508 56.048 -0.262 0.000 1.157 31 H CB 0.289 29.889 29.762 -0.270 0.000 1.407 31 H HN 0.222 nan 8.280 nan 0.000 0.568 32 H N -0.625 118.477 119.070 0.052 0.000 2.894 32 H HA 0.207 4.766 4.556 0.006 0.000 0.367 32 H C 0.139 175.383 175.328 -0.141 0.000 1.144 32 H CA -0.657 55.366 56.048 -0.041 0.000 1.180 32 H CB 1.935 31.680 29.762 -0.029 0.000 1.758 32 H HN 0.294 nan 8.280 nan 0.000 0.541 33 G N 1.865 110.659 108.800 -0.010 0.000 2.467 33 G HA2 0.394 4.357 3.960 0.006 0.000 0.257 33 G HA3 0.394 4.357 3.960 0.006 0.000 0.257 33 G C -0.091 174.752 174.900 -0.095 0.000 1.227 33 G CA -0.424 44.638 45.100 -0.063 0.000 0.835 33 G HN 0.281 nan 8.290 nan 0.000 0.556 34 M N 0.301 119.809 119.600 -0.152 0.000 2.664 34 M HA 0.605 5.088 4.480 0.006 0.000 0.314 34 M C -0.007 176.133 176.300 -0.267 0.000 1.200 34 M CA -0.678 54.480 55.300 -0.236 0.000 0.916 34 M CB 1.743 34.197 32.600 -0.244 0.000 1.717 34 M HN 0.571 nan 8.290 nan 0.000 0.470 35 T N 0.236 114.499 114.554 -0.484 0.000 2.894 35 T HA 0.655 5.009 4.350 0.006 0.000 0.309 35 T C -2.317 172.037 174.700 -0.577 0.000 1.208 35 T CA -0.379 61.460 62.100 -0.435 0.000 1.016 35 T CB 1.052 69.611 68.868 -0.515 0.000 1.192 35 T HN 0.576 nan 8.240 nan 0.000 0.491 36 W N 2.542 123.708 121.300 -0.224 0.000 2.529 36 W HA 0.704 5.367 4.660 0.005 0.000 0.321 36 W C -0.805 175.618 176.519 -0.160 0.000 1.047 36 W CA -0.563 56.697 57.345 -0.142 0.000 1.216 36 W CB 1.842 31.291 29.460 -0.019 0.000 1.357 36 W HN 0.436 nan 8.180 nan 0.000 0.489 37 V N 4.451 124.498 119.914 0.223 0.000 2.656 37 V HA 0.595 4.719 4.120 0.006 0.000 0.307 37 V C -0.204 176.063 176.094 0.288 0.000 1.051 37 V CA -1.231 61.210 62.300 0.235 0.000 0.893 37 V CB 1.800 33.800 31.823 0.296 0.000 0.999 37 V HN 0.606 nan 8.190 nan 0.000 0.426 38 R N 3.178 123.736 120.500 0.097 0.000 2.854 38 R HA 0.827 5.171 4.340 0.006 0.000 0.271 38 R C -1.007 175.322 176.300 0.049 0.000 0.996 38 R CA -0.931 55.082 56.100 -0.145 0.000 0.961 38 R CB 2.217 32.056 30.300 -0.767 0.000 1.182 38 R HN 0.619 nan 8.270 nan 0.000 0.479 39 Q N 1.564 121.385 119.800 0.035 0.000 2.294 39 Q HA 0.446 4.790 4.340 0.006 0.000 0.264 39 Q C -1.366 174.667 176.000 0.054 0.000 0.992 39 Q CA -0.589 55.288 55.803 0.125 0.000 0.747 39 Q CB 2.151 31.076 28.738 0.311 0.000 1.262 39 Q HN 0.853 nan 8.270 nan 0.000 0.452 40 A N 4.842 127.689 122.820 0.045 0.000 2.386 40 A HA 0.465 4.788 4.320 0.006 0.000 0.248 40 A C -2.290 175.337 177.584 0.072 0.000 1.082 40 A CA -1.055 51.014 52.037 0.053 0.000 0.789 40 A CB -0.157 18.876 19.000 0.055 0.000 1.025 40 A HN 0.579 nan 8.150 nan 0.000 0.490 41 P HA 0.095 nan 4.420 nan 0.000 0.259 41 P C 0.867 178.217 177.300 0.083 0.000 1.163 41 P CA 2.217 65.369 63.100 0.087 0.000 0.760 41 P CB 0.219 31.982 31.700 0.104 0.000 0.762 42 G N 2.106 110.956 108.800 0.083 0.000 2.395 42 G HA2 -0.246 3.717 3.960 0.006 0.000 0.300 42 G HA3 -0.246 3.717 3.960 0.006 0.000 0.300 42 G C -0.002 174.937 174.900 0.065 0.000 0.998 42 G CA 0.189 45.333 45.100 0.073 0.000 1.046 42 G HN 0.465 nan 8.290 nan 0.000 0.513 43 K N -1.073 119.368 120.400 0.069 0.000 2.469 43 K HA 0.744 5.067 4.320 0.006 0.000 0.268 43 K C 0.761 177.401 176.600 0.067 0.000 1.027 43 K CA -0.194 56.131 56.287 0.063 0.000 0.893 43 K CB 0.983 33.520 32.500 0.063 0.000 1.460 43 K HN 0.395 nan 8.250 nan 0.000 0.449 44 G N 0.133 108.971 108.800 0.063 0.000 2.543 44 G HA2 0.467 4.430 3.960 0.006 0.000 0.290 44 G HA3 0.467 4.430 3.960 0.006 0.000 0.290 44 G C -0.228 174.725 174.900 0.089 0.000 1.310 44 G CA -0.737 44.402 45.100 0.065 0.000 1.025 44 G HN 0.301 nan 8.290 nan 0.000 0.502 45 L N -0.083 121.196 121.223 0.095 0.000 2.439 45 L HA 0.321 4.665 4.340 0.006 0.000 0.269 45 L C 0.463 177.435 176.870 0.171 0.000 1.179 45 L CA 0.246 55.174 54.840 0.146 0.000 0.828 45 L CB 0.845 42.996 42.059 0.154 0.000 1.106 45 L HN 0.494 nan 8.230 nan 0.000 0.467 46 E N 2.398 122.716 120.200 0.197 0.000 2.281 46 E HA 0.085 4.438 4.350 0.006 0.000 0.266 46 E C -1.500 175.249 176.600 0.248 0.000 0.893 46 E CA -0.731 55.788 56.400 0.199 0.000 0.798 46 E CB 1.229 30.998 29.700 0.115 0.000 1.245 46 E HN 0.475 nan 8.360 nan 0.000 0.410 47 W N 5.549 126.933 121.300 0.139 0.000 2.193 47 W HA 0.110 4.773 4.660 0.005 0.000 0.338 47 W C -0.291 176.310 176.519 0.136 0.000 1.310 47 W CA 0.242 57.672 57.345 0.142 0.000 1.243 47 W CB 0.791 30.338 29.460 0.146 0.000 1.165 47 W HN 0.348 nan 8.180 nan 0.000 0.566 48 V N 3.815 123.209 119.914 -0.867 0.000 3.001 48 V HA 0.543 4.666 4.120 0.006 0.000 0.228 48 V C 0.579 175.902 176.094 -1.284 0.000 1.204 48 V CA 0.677 62.532 62.300 -0.741 0.000 1.247 48 V CB -0.583 31.168 31.823 -0.121 0.000 1.093 48 V HN 0.749 nan 8.190 nan 0.000 0.504 49 A N -0.818 121.392 122.820 -1.016 0.000 2.604 49 A HA 0.801 5.124 4.320 0.006 0.000 0.295 49 A C -0.919 176.615 177.584 -0.083 0.000 1.067 49 A CA -0.257 51.400 52.037 -0.633 0.000 0.683 49 A CB 1.901 20.673 19.000 -0.380 0.000 1.281 49 A HN 0.123 nan 8.150 nan 0.000 0.407 50 S N -0.682 115.110 115.700 0.153 0.000 2.632 50 S HA 0.865 5.339 4.470 0.006 0.000 0.289 50 S C -1.495 173.138 174.600 0.055 0.000 1.115 50 S CA -0.440 57.883 58.200 0.204 0.000 0.889 50 S CB 1.701 65.143 63.200 0.402 0.000 1.116 50 S HN 1.399 nan 8.310 nan 0.000 0.486 51 L N 1.941 123.183 121.223 0.031 0.000 2.472 51 L HA 0.637 4.980 4.340 0.006 0.000 0.260 51 L C -0.126 176.738 176.870 -0.010 0.000 0.963 51 L CA -0.198 54.644 54.840 0.003 0.000 0.829 51 L CB 2.040 44.096 42.059 -0.006 0.000 1.348 51 L HN 0.784 nan 8.230 nan 0.000 0.408 52 S N 1.914 117.612 115.700 -0.003 0.000 2.634 52 S HA 0.448 4.922 4.470 0.006 0.000 0.261 52 S C 1.197 175.756 174.600 -0.067 0.000 1.271 52 S CA -0.067 58.119 58.200 -0.024 0.000 0.985 52 S CB 0.942 64.138 63.200 -0.005 0.000 0.968 52 S HN 1.015 nan 8.310 nan 0.000 0.568 53 G N 0.664 109.415 108.800 -0.081 0.000 2.442 53 G HA2 -0.211 3.752 3.960 0.006 0.000 0.219 53 G HA3 -0.211 3.752 3.960 0.006 0.000 0.219 53 G C 1.570 176.426 174.900 -0.073 0.000 1.141 53 G CA 1.054 46.086 45.100 -0.112 0.000 0.763 53 G HN 1.002 nan 8.290 nan 0.000 0.554 54 S N -0.809 114.872 115.700 -0.031 0.000 2.446 54 S HA 0.331 4.804 4.470 0.006 0.000 0.225 54 S C 2.010 176.616 174.600 0.010 0.000 1.016 54 S CA 1.123 59.322 58.200 -0.002 0.000 0.943 54 S CB -0.103 63.100 63.200 0.005 0.000 0.786 54 S HN 1.589 nan 8.310 nan 0.000 0.508 55 G N 0.995 109.797 108.800 0.002 0.000 2.176 55 G HA2 -0.313 3.651 3.960 0.006 0.000 0.253 55 G HA3 -0.313 3.651 3.960 0.006 0.000 0.253 55 G C 0.887 175.807 174.900 0.032 0.000 0.979 55 G CA 0.931 46.045 45.100 0.024 0.000 0.641 55 G HN 1.103 nan 8.290 nan 0.000 0.530 56 T N -2.128 112.440 114.554 0.023 0.000 3.088 56 T HA 0.338 4.691 4.350 0.006 0.000 0.259 56 T C 0.811 175.519 174.700 0.014 0.000 1.122 56 T CA 1.217 63.331 62.100 0.024 0.000 1.095 56 T CB 0.144 69.024 68.868 0.020 0.000 0.930 56 T HN 0.450 nan 8.240 nan 0.000 0.508 57 K N 2.404 122.808 120.400 0.007 0.000 2.535 57 K HA 0.469 4.792 4.320 0.006 0.000 0.253 57 K C -0.556 176.020 176.600 -0.040 0.000 0.953 57 K CA -0.554 55.723 56.287 -0.017 0.000 0.863 57 K CB 1.984 34.502 32.500 0.031 0.000 1.111 57 K HN 0.350 nan 8.250 nan 0.000 0.431 58 T N -0.700 113.771 114.554 -0.139 0.000 2.926 58 T HA 0.504 4.857 4.350 0.006 0.000 0.289 58 T C -0.572 173.879 174.700 -0.415 0.000 1.054 58 T CA -0.696 61.296 62.100 -0.181 0.000 1.015 58 T CB 1.619 70.409 68.868 -0.129 0.000 1.167 58 T HN 0.499 nan 8.240 nan 0.000 0.526 59 H N -0.051 118.888 119.070 -0.218 0.000 3.038 59 H HA 0.541 5.100 4.556 0.005 0.000 0.362 59 H C -1.560 173.626 175.328 -0.238 0.000 1.167 59 H CA -0.417 55.643 56.048 0.021 0.000 1.197 59 H CB 1.617 31.526 29.762 0.245 0.000 1.840 59 H HN 0.604 nan 8.280 nan 0.000 0.540 60 F N -0.015 120.165 119.950 0.383 0.000 2.640 60 F HA 0.651 5.181 4.527 0.004 0.000 0.324 60 F C 0.277 176.159 175.800 0.138 0.000 1.077 60 F CA -0.953 57.095 58.000 0.079 0.000 0.965 60 F CB 1.234 40.253 39.000 0.032 0.000 1.351 60 F HN 0.525 nan 8.300 nan 0.000 0.487 61 A N 0.420 123.288 122.820 0.081 0.000 2.306 61 A HA 0.405 4.729 4.320 0.006 0.000 0.314 61 A C 0.533 178.192 177.584 0.124 0.000 1.164 61 A CA -0.463 51.676 52.037 0.170 0.000 0.822 61 A CB 0.312 19.313 19.000 0.003 0.000 1.130 61 A HN 0.790 nan 8.150 nan 0.000 0.496 62 D N 1.294 121.778 120.400 0.139 0.000 2.133 62 D HA -0.166 4.478 4.640 0.006 0.000 0.195 62 D C 2.178 178.477 176.300 -0.002 0.000 0.997 62 D CA 2.269 56.312 54.000 0.071 0.000 0.840 62 D CB -0.159 40.687 40.800 0.076 0.000 0.947 62 D HN 0.666 nan 8.370 nan 0.000 0.452 63 S N -0.809 114.882 115.700 -0.015 0.000 2.584 63 S HA -0.030 4.443 4.470 0.006 0.000 0.240 63 S C 1.492 175.981 174.600 -0.186 0.000 0.975 63 S CA 0.283 58.441 58.200 -0.071 0.000 0.949 63 S CB 0.376 63.547 63.200 -0.049 0.000 0.761 63 S HN 0.115 nan 8.310 nan 0.000 0.536 64 V N -0.465 119.315 119.914 -0.223 0.000 3.356 64 V HA 0.323 4.446 4.120 0.006 0.000 0.274 64 V C 0.387 176.300 176.094 -0.301 0.000 1.631 64 V CA -0.339 61.689 62.300 -0.455 0.000 1.025 64 V CB 0.362 31.754 31.823 -0.718 0.000 0.840 64 V HN 0.439 nan 8.190 nan 0.000 0.419 65 K N 0.599 120.903 120.400 -0.159 0.000 2.489 65 K HA 0.346 4.670 4.320 0.006 0.000 0.278 65 K C 1.258 177.741 176.600 -0.195 0.000 1.000 65 K CA 1.405 57.574 56.287 -0.196 0.000 1.012 65 K CB 0.490 32.952 32.500 -0.064 0.000 0.903 65 K HN 0.457 nan 8.250 nan 0.000 0.485 66 G N 3.630 112.275 108.800 -0.259 0.000 2.284 66 G HA2 -0.310 3.653 3.960 0.006 0.000 0.247 66 G HA3 -0.310 3.653 3.960 0.006 0.000 0.247 66 G C 0.999 175.834 174.900 -0.107 0.000 1.012 66 G CA 0.480 45.484 45.100 -0.160 0.000 0.618 66 G HN 0.701 nan 8.290 nan 0.000 0.521 67 R N -1.221 119.228 120.500 -0.085 0.000 2.191 67 R HA 0.380 4.724 4.340 0.006 0.000 0.196 67 R C 0.235 176.714 176.300 0.297 0.000 0.991 67 R CA 0.304 56.446 56.100 0.070 0.000 1.075 67 R CB 0.279 30.616 30.300 0.062 0.000 1.040 67 R HN 0.261 nan 8.270 nan 0.000 0.526 68 F N 0.721 120.579 119.950 -0.154 0.000 2.422 68 F HA 0.357 4.887 4.527 0.005 0.000 0.333 68 F C 0.519 176.244 175.800 -0.125 0.000 1.095 68 F CA -1.351 56.593 58.000 -0.094 0.000 1.038 68 F CB 1.826 40.834 39.000 0.012 0.000 1.156 68 F HN -0.290 nan 8.300 nan 0.000 0.483 69 T N 4.577 119.251 114.554 0.201 0.000 2.890 69 T HA 0.550 4.903 4.350 0.006 0.000 0.295 69 T C -0.799 174.121 174.700 0.366 0.000 0.993 69 T CA -0.504 61.761 62.100 0.275 0.000 0.979 69 T CB 0.484 69.407 68.868 0.092 0.000 0.967 69 T HN 0.567 nan 8.240 nan 0.000 0.441 70 I N 4.785 125.694 120.570 0.566 0.000 2.532 70 I HA 0.691 4.864 4.170 0.006 0.000 0.292 70 I C -0.231 176.061 176.117 0.291 0.000 1.014 70 I CA 0.169 61.680 61.300 0.352 0.000 1.340 70 I CB 1.057 39.176 38.000 0.199 0.000 1.422 70 I HN 0.951 nan 8.210 nan 0.000 0.528 71 S N 6.701 122.584 115.700 0.305 0.000 2.615 71 S HA 0.646 5.119 4.470 0.006 0.000 0.269 71 S C -0.983 173.820 174.600 0.339 0.000 1.161 71 S CA -1.060 57.309 58.200 0.283 0.000 0.817 71 S CB 1.942 65.298 63.200 0.260 0.000 1.131 71 S HN 0.887 nan 8.310 nan 0.000 0.467 72 R N 0.296 120.981 120.500 0.309 0.000 2.668 72 R HA 0.529 4.873 4.340 0.006 0.000 0.272 72 R C -2.476 174.023 176.300 0.331 0.000 1.019 72 R CA -0.449 55.843 56.100 0.320 0.000 0.894 72 R CB 1.989 32.418 30.300 0.215 0.000 1.228 72 R HN 0.723 nan 8.270 nan 0.000 0.460 73 D N 2.742 123.351 120.400 0.349 0.000 2.446 73 D HA 0.200 4.843 4.640 0.006 0.000 0.251 73 D C -1.068 175.367 176.300 0.225 0.000 1.137 73 D CA -0.479 53.683 54.000 0.270 0.000 0.890 73 D CB 0.876 41.865 40.800 0.315 0.000 1.071 73 D HN 0.451 nan 8.370 nan 0.000 0.528 74 N N 2.129 120.968 118.700 0.231 0.000 2.819 74 N HA 0.113 4.857 4.740 0.006 0.000 0.284 74 N C -0.031 175.545 175.510 0.111 0.000 1.196 74 N CA 0.064 53.251 53.050 0.229 0.000 1.114 74 N CB 0.783 39.380 38.487 0.183 0.000 1.437 74 N HN 0.265 nan 8.380 nan 0.000 0.518 75 S N 0.219 115.953 115.700 0.057 0.000 2.707 75 S HA -0.056 4.418 4.470 0.006 0.000 0.224 75 S C 0.778 175.357 174.600 -0.035 0.000 0.931 75 S CA -0.435 57.774 58.200 0.015 0.000 1.243 75 S CB 0.067 63.285 63.200 0.029 0.000 0.949 75 S HN 0.553 nan 8.310 nan 0.000 0.384 76 N N 2.117 120.784 118.700 -0.055 0.000 2.203 76 N HA 0.247 4.990 4.740 0.006 0.000 0.207 76 N C -0.417 174.936 175.510 -0.262 0.000 1.130 76 N CA -0.041 52.943 53.050 -0.110 0.000 0.861 76 N CB -0.928 37.532 38.487 -0.047 0.000 1.005 76 N HN 0.469 nan 8.380 nan 0.000 0.507 77 N N -0.398 118.073 118.700 -0.383 0.000 2.714 77 N HA -0.154 4.590 4.740 0.006 0.000 0.253 77 N C -1.166 173.670 175.510 -1.122 0.000 1.024 77 N CA 0.881 53.364 53.050 -0.944 0.000 0.726 77 N CB -1.085 36.972 38.487 -0.716 0.000 0.908 77 N HN 0.315 nan 8.380 nan 0.000 0.542 78 T N 0.913 114.987 114.554 -0.800 0.000 2.863 78 T HA 0.498 4.852 4.350 0.006 0.000 0.285 78 T C -0.310 174.108 174.700 -0.469 0.000 1.009 78 T CA -0.599 61.113 62.100 -0.646 0.000 0.989 78 T CB 2.572 71.114 68.868 -0.543 0.000 1.004 78 T HN 0.128 nan 8.240 nan 0.000 0.455 79 L N 3.632 124.628 121.223 -0.379 0.000 2.322 79 L HA 0.618 4.962 4.340 0.006 0.000 0.281 79 L C -1.611 175.145 176.870 -0.191 0.000 1.014 79 L CA -0.639 54.154 54.840 -0.079 0.000 0.815 79 L CB 1.072 43.149 42.059 0.031 0.000 1.247 79 L HN 0.690 nan 8.230 nan 0.000 0.421 80 Y N 4.516 125.022 120.300 0.343 0.000 2.621 80 Y HA 0.672 5.225 4.550 0.005 0.000 0.334 80 Y C -0.391 175.728 175.900 0.365 0.000 1.074 80 Y CA -0.969 57.315 58.100 0.306 0.000 1.149 80 Y CB 1.882 40.427 38.460 0.142 0.000 1.302 80 Y HN 0.480 nan 8.280 nan 0.000 0.501 81 L N 2.112 123.448 121.223 0.189 0.000 2.661 81 L HA 0.411 4.755 4.340 0.006 0.000 0.263 81 L C -1.514 175.167 176.870 -0.314 0.000 0.956 81 L CA -0.594 54.110 54.840 -0.227 0.000 0.918 81 L CB 1.664 43.062 42.059 -1.102 0.000 1.280 81 L HN 0.640 nan 8.230 nan 0.000 0.416 82 Q N 4.906 124.576 119.800 -0.217 0.000 2.322 82 Q HA 0.627 4.971 4.340 0.006 0.000 0.256 82 Q C -1.279 174.444 176.000 -0.461 0.000 0.960 82 Q CA 0.227 55.875 55.803 -0.259 0.000 0.934 82 Q CB 1.060 29.729 28.738 -0.115 0.000 1.200 82 Q HN 0.664 nan 8.270 nan 0.000 0.435 83 M N 3.810 123.028 119.600 -0.637 0.000 2.044 83 M HA 0.402 4.886 4.480 0.006 0.000 0.333 83 M C -0.997 175.106 176.300 -0.330 0.000 1.004 83 M CA -0.649 54.089 55.300 -0.936 0.000 0.954 83 M CB 1.197 33.030 32.600 -1.278 0.000 1.468 83 M HN 0.403 nan 8.290 nan 0.000 0.414 84 D N 2.066 122.421 120.400 -0.075 0.000 2.198 84 D HA 0.200 4.843 4.640 0.006 0.000 0.247 84 D C 0.127 176.473 176.300 0.077 0.000 1.010 84 D CA -0.193 53.803 54.000 -0.006 0.000 0.880 84 D CB 1.335 42.132 40.800 -0.006 0.000 1.209 84 D HN 0.649 nan 8.370 nan 0.000 0.451 85 N N 0.598 119.320 118.700 0.035 0.000 2.696 85 N HA -0.200 4.543 4.740 0.006 0.000 0.256 85 N C -0.659 174.899 175.510 0.081 0.000 1.031 85 N CA 0.320 53.396 53.050 0.043 0.000 0.730 85 N CB -1.066 37.440 38.487 0.032 0.000 0.894 85 N HN 0.295 nan 8.380 nan 0.000 0.544 86 V N -0.258 119.705 119.914 0.081 0.000 2.529 86 V HA 0.321 4.445 4.120 0.006 0.000 0.292 86 V C 1.071 177.216 176.094 0.085 0.000 1.028 86 V CA -0.199 62.171 62.300 0.117 0.000 1.074 86 V CB 0.640 32.505 31.823 0.071 0.000 0.958 86 V HN 0.302 nan 8.190 nan 0.000 0.481 87 R N 3.155 123.712 120.500 0.094 0.000 2.553 87 R HA 0.407 4.751 4.340 0.006 0.000 0.263 87 R C 0.661 177.009 176.300 0.081 0.000 1.066 87 R CA -0.412 55.728 56.100 0.066 0.000 1.135 87 R CB 0.659 30.985 30.300 0.044 0.000 1.148 87 R HN 0.761 nan 8.270 nan 0.000 0.558 88 D N 1.515 121.957 120.400 0.069 0.000 2.144 88 D HA -0.147 4.497 4.640 0.006 0.000 0.199 88 D C 0.904 177.257 176.300 0.089 0.000 0.984 88 D CA 1.419 55.467 54.000 0.080 0.000 0.834 88 D CB 0.069 40.908 40.800 0.066 0.000 0.955 88 D HN 0.516 nan 8.370 nan 0.000 0.465 89 E N 0.906 121.150 120.200 0.074 0.000 2.463 89 E HA -0.102 4.251 4.350 0.006 0.000 0.201 89 E C 1.007 177.667 176.600 0.100 0.000 1.045 89 E CA 0.557 56.999 56.400 0.071 0.000 0.872 89 E CB -0.059 29.667 29.700 0.043 0.000 0.797 89 E HN 0.268 nan 8.360 nan 0.000 0.538 90 D N -0.084 120.403 120.400 0.144 0.000 2.350 90 D HA -0.006 4.637 4.640 0.006 0.000 0.213 90 D C -0.070 176.404 176.300 0.290 0.000 1.031 90 D CA 0.344 54.496 54.000 0.254 0.000 0.861 90 D CB 0.086 41.080 40.800 0.324 0.000 0.926 90 D HN 0.023 nan 8.370 nan 0.000 0.520 91 T N 1.556 116.224 114.554 0.189 0.000 2.829 91 T HA 0.413 4.767 4.350 0.006 0.000 0.293 91 T C 0.243 175.043 174.700 0.166 0.000 0.970 91 T CA 0.147 62.350 62.100 0.172 0.000 1.168 91 T CB 0.719 69.664 68.868 0.129 0.000 0.911 91 T HN 0.167 nan 8.240 nan 0.000 0.535 92 A N 3.707 126.646 122.820 0.199 0.000 2.490 92 A HA 0.573 4.897 4.320 0.006 0.000 0.292 92 A C -1.480 176.159 177.584 0.092 0.000 1.047 92 A CA -0.928 51.156 52.037 0.080 0.000 0.632 92 A CB 0.666 19.601 19.000 -0.109 0.000 1.323 92 A HN 0.699 nan 8.150 nan 0.000 0.448 93 I N 1.571 122.114 120.570 -0.046 0.000 2.291 93 I HA 0.280 4.453 4.170 0.006 0.000 0.290 93 I C -1.166 174.783 176.117 -0.280 0.000 1.050 93 I CA -0.227 60.981 61.300 -0.153 0.000 1.245 93 I CB 0.460 38.277 38.000 -0.304 0.000 1.405 93 I HN 0.509 nan 8.210 nan 0.000 0.478 94 Y N 6.326 126.526 120.300 -0.165 0.000 2.436 94 Y HA 0.248 4.801 4.550 0.005 0.000 0.343 94 Y C -0.173 175.776 175.900 0.082 0.000 1.008 94 Y CA -0.157 57.949 58.100 0.010 0.000 1.241 94 Y CB 0.033 38.469 38.460 -0.041 0.000 1.153 94 Y HN 0.346 nan 8.280 nan 0.000 0.521 95 Y N 1.589 122.143 120.300 0.424 0.000 2.352 95 Y HA 0.390 4.943 4.550 0.005 0.000 0.326 95 Y C 0.184 176.201 175.900 0.195 0.000 1.166 95 Y CA -0.965 57.349 58.100 0.357 0.000 1.182 95 Y CB 1.201 39.917 38.460 0.426 0.000 1.216 95 Y HN 0.573 nan 8.280 nan 0.000 0.474 96 c N 3.608 122.255 118.600 0.078 0.000 2.281 96 c HA 0.926 5.499 4.570 0.006 0.000 0.325 96 c C -0.198 173.617 174.090 -0.458 0.000 1.282 96 c CA -0.361 55.660 56.329 -0.514 0.000 1.640 96 c CB -1.596 40.628 42.510 -0.476 0.000 2.288 96 c HN 0.863 nan 8.230 nan 0.000 0.507 97 A N 5.724 128.078 122.820 -0.776 0.000 2.401 97 A HA 0.784 5.108 4.320 0.006 0.000 0.310 97 A C -1.029 176.146 177.584 -0.682 0.000 1.075 97 A CA -0.657 50.795 52.037 -0.975 0.000 0.746 97 A CB 1.071 18.915 19.000 -1.927 0.000 1.277 97 A HN 0.926 nan 8.150 nan 0.000 0.425 98 K N 1.907 122.041 120.400 -0.442 0.000 2.235 98 K HA 0.687 5.010 4.320 0.006 0.000 0.266 98 K C -0.119 176.410 176.600 -0.118 0.000 0.980 98 K CA -0.346 55.767 56.287 -0.290 0.000 0.849 98 K CB 1.510 33.758 32.500 -0.420 0.000 1.098 98 K HN 0.887 nan 8.250 nan 0.000 0.445 99 A N 3.427 126.240 122.820 -0.012 0.000 2.332 99 A HA 0.140 4.464 4.320 0.006 0.000 0.258 99 A C 0.837 178.380 177.584 -0.067 0.000 1.087 99 A CA -0.356 51.705 52.037 0.040 0.000 0.802 99 A CB 0.681 19.705 19.000 0.039 0.000 1.042 99 A HN 1.039 nan 8.150 nan 0.000 0.489 100 K N 0.123 120.416 120.400 -0.179 0.000 2.288 100 K HA -0.048 4.276 4.320 0.006 0.000 0.201 100 K C 0.642 177.301 176.600 0.099 0.000 1.048 100 K CA 0.911 57.166 56.287 -0.054 0.000 0.956 100 K CB 0.009 32.480 32.500 -0.049 0.000 0.746 100 K HN 0.747 nan 8.250 nan 0.000 0.461 101 R N -0.877 119.613 120.500 -0.018 0.000 3.006 101 R HA 0.178 4.521 4.340 0.006 0.000 0.235 101 R C 1.465 177.719 176.300 -0.077 0.000 1.362 101 R CA -0.279 55.792 56.100 -0.047 0.000 1.067 101 R CB 0.778 31.021 30.300 -0.095 0.000 1.396 101 R HN -0.174 nan 8.270 nan 0.000 0.504 102 V N -0.831 118.999 119.914 -0.141 0.000 2.667 102 V HA 0.051 4.174 4.120 0.006 0.000 0.252 102 V C 1.112 177.156 176.094 -0.082 0.000 1.065 102 V CA 1.331 63.550 62.300 -0.136 0.000 1.083 102 V CB -0.971 30.765 31.823 -0.145 0.000 0.692 102 V HN 0.767 nan 8.190 nan 0.000 0.468 103 G N -0.748 108.010 108.800 -0.070 0.000 2.511 103 G HA2 0.566 4.530 3.960 0.006 0.000 0.316 103 G HA3 0.566 4.530 3.960 0.006 0.000 0.316 103 G C 0.001 174.877 174.900 -0.039 0.000 1.210 103 G CA -0.336 44.738 45.100 -0.042 0.000 0.969 103 G HN 0.641 nan 8.290 nan 0.000 0.492 104 A N 0.229 123.048 122.820 -0.002 0.000 2.535 104 A HA 0.395 4.719 4.320 0.006 0.000 0.290 104 A C 1.488 179.035 177.584 -0.062 0.000 1.270 104 A CA 0.510 52.558 52.037 0.018 0.000 0.937 104 A CB -0.502 18.540 19.000 0.070 0.000 1.096 104 A HN 0.586 nan 8.150 nan 0.000 0.534 105 T N 1.366 115.840 114.554 -0.132 0.000 2.732 105 T HA 0.253 4.607 4.350 0.006 0.000 0.261 105 T C 1.793 176.290 174.700 -0.339 0.000 1.040 105 T CA 1.713 63.630 62.100 -0.306 0.000 1.145 105 T CB -0.068 68.453 68.868 -0.577 0.000 0.866 105 T HN 1.646 nan 8.240 nan 0.000 0.427 106 G N 0.481 109.043 108.800 -0.397 0.000 2.617 106 G HA2 -0.091 3.873 3.960 0.006 0.000 0.197 106 G HA3 -0.091 3.873 3.960 0.006 0.000 0.197 106 G C -0.072 174.356 174.900 -0.787 0.000 1.017 106 G CA -0.207 44.669 45.100 -0.373 0.000 0.713 106 G HN 0.660 nan 8.290 nan 0.000 0.481 107 Y N -0.237 119.530 120.300 -0.888 0.000 2.485 107 Y HA 0.830 5.383 4.550 0.006 0.000 0.345 107 Y C -0.891 174.366 175.900 -1.072 0.000 0.998 107 Y CA -2.425 55.067 58.100 -1.014 0.000 1.059 107 Y CB 1.229 39.441 38.460 -0.414 0.000 1.234 107 Y HN 0.030 nan 8.280 nan 0.000 0.461 108 F N 1.467 121.492 119.950 0.125 0.000 2.499 108 F HA 0.313 4.843 4.527 0.005 0.000 0.333 108 F C -0.017 175.882 175.800 0.166 0.000 1.138 108 F CA -1.667 56.320 58.000 -0.022 0.000 0.945 108 F CB 1.477 40.283 39.000 -0.323 0.000 1.181 108 F HN 0.609 nan 8.300 nan 0.000 0.435 109 D N 0.792 121.297 120.400 0.175 0.000 2.355 109 D HA 0.101 4.744 4.640 0.006 0.000 0.218 109 D C 0.003 176.403 176.300 0.165 0.000 1.004 109 D CA 0.549 54.646 54.000 0.160 0.000 0.880 109 D CB 0.500 41.331 40.800 0.051 0.000 0.911 109 D HN 0.297 nan 8.370 nan 0.000 0.528 110 L N -0.172 121.126 121.223 0.124 0.000 2.436 110 L HA 0.563 4.907 4.340 0.006 0.000 0.268 110 L C -1.965 174.983 176.870 0.130 0.000 0.974 110 L CA -0.643 54.262 54.840 0.107 0.000 0.826 110 L CB 1.591 43.573 42.059 -0.129 0.000 1.291 110 L HN -0.082 nan 8.230 nan 0.000 0.406 111 W N 2.672 123.968 121.300 -0.007 0.000 2.929 111 W HA 0.834 5.498 4.660 0.007 0.000 0.345 111 W C 0.332 176.877 176.519 0.044 0.000 1.151 111 W CA -0.534 56.816 57.345 0.010 0.000 1.111 111 W CB 1.838 31.300 29.460 0.003 0.000 1.449 111 W HN 0.716 nan 8.180 nan 0.000 0.572 112 G N 0.108 109.113 108.800 0.341 0.000 2.597 112 G HA2 0.439 4.403 3.960 0.006 0.000 0.317 112 G HA3 0.439 4.403 3.960 0.006 0.000 0.317 112 G C 0.211 175.330 174.900 0.366 0.000 1.230 112 G CA -0.783 44.472 45.100 0.259 0.000 0.996 112 G HN 0.494 nan 8.290 nan 0.000 0.490 113 R N -0.449 120.211 120.500 0.267 0.000 2.189 113 R HA 0.224 4.567 4.340 0.006 0.000 0.218 113 R C 1.338 177.811 176.300 0.288 0.000 1.074 113 R CA 0.893 57.162 56.100 0.282 0.000 0.991 113 R CB -0.255 30.140 30.300 0.159 0.000 0.883 113 R HN 1.019 nan 8.270 nan 0.000 0.457 114 G N 0.060 108.968 108.800 0.181 0.000 2.707 114 G HA2 -0.190 3.774 3.960 0.006 0.000 0.686 114 G HA3 -0.190 3.774 3.960 0.006 0.000 0.686 114 G C -0.719 174.150 174.900 -0.052 0.000 1.315 114 G CA -0.645 44.391 45.100 -0.107 0.000 0.832 114 G HN 0.116 nan 8.290 nan 0.000 0.573 115 T N 0.084 114.614 114.554 -0.040 0.000 2.893 115 T HA 0.586 4.939 4.350 0.006 0.000 0.293 115 T C -0.305 174.391 174.700 -0.007 0.000 1.027 115 T CA -0.535 61.562 62.100 -0.005 0.000 0.988 115 T CB 2.065 70.946 68.868 0.022 0.000 1.043 115 T HN 1.356 nan 8.240 nan 0.000 0.461 116 L N 3.457 124.667 121.223 -0.021 0.000 2.290 116 L HA 0.675 5.019 4.340 0.006 0.000 0.284 116 L C -0.993 175.872 176.870 -0.008 0.000 1.078 116 L CA -0.199 54.638 54.840 -0.006 0.000 0.815 116 L CB 0.666 42.703 42.059 -0.037 0.000 1.162 116 L HN 0.518 nan 8.230 nan 0.000 0.435 117 V N 4.445 124.385 119.914 0.044 0.000 2.407 117 V HA 0.472 4.596 4.120 0.006 0.000 0.291 117 V C -0.150 175.962 176.094 0.031 0.000 1.018 117 V CA -0.447 61.846 62.300 -0.011 0.000 0.842 117 V CB 1.681 33.445 31.823 -0.099 0.000 0.996 117 V HN 0.865 nan 8.190 nan 0.000 0.426 118 T N 4.315 118.865 114.554 -0.008 0.000 2.772 118 T HA 0.387 4.741 4.350 0.006 0.000 0.288 118 T C -0.410 174.324 174.700 0.057 0.000 0.994 118 T CA -0.294 61.816 62.100 0.017 0.000 0.951 118 T CB 1.593 70.414 68.868 -0.078 0.000 0.933 118 T HN 0.459 nan 8.240 nan 0.000 0.447 119 V N 4.835 124.806 119.914 0.095 0.000 2.294 119 V HA 0.749 4.873 4.120 0.006 0.000 0.272 119 V C -0.277 175.897 176.094 0.135 0.000 1.027 119 V CA -0.038 62.319 62.300 0.096 0.000 0.823 119 V CB 0.106 31.977 31.823 0.081 0.000 1.030 119 V HN 1.024 nan 8.190 nan 0.000 0.457 120 S N 3.840 119.636 115.700 0.161 0.000 2.638 120 S HA 0.491 4.964 4.470 0.006 0.000 0.274 120 S C 0.236 174.902 174.600 0.110 0.000 1.157 120 S CA -0.079 58.219 58.200 0.164 0.000 0.826 120 S CB 1.980 65.355 63.200 0.291 0.000 1.139 120 S HN 0.506 nan 8.310 nan 0.000 0.474 121 S N 0.453 116.187 115.700 0.055 0.000 2.556 121 S HA 0.479 4.952 4.470 0.006 0.000 0.216 121 S C 0.834 175.436 174.600 0.003 0.000 0.970 121 S CA 0.104 58.321 58.200 0.027 0.000 0.912 121 S CB -0.453 62.752 63.200 0.008 0.000 0.790 121 S HN 0.999 nan 8.310 nan 0.000 0.504 122 A N 1.432 124.240 122.820 -0.019 0.000 2.386 122 A HA 0.595 4.918 4.320 0.006 0.000 0.248 122 A C 0.416 178.005 177.584 0.009 0.000 1.082 122 A CA -0.196 51.759 52.037 -0.137 0.000 0.789 122 A CB 0.343 18.997 19.000 -0.577 0.000 1.025 122 A HN 0.281 nan 8.150 nan 0.000 0.490 123 S N 0.130 115.822 115.700 -0.013 0.000 2.578 123 S HA 0.458 4.931 4.470 0.006 0.000 0.283 123 S C 0.259 174.969 174.600 0.183 0.000 1.195 123 S CA -0.456 57.791 58.200 0.079 0.000 1.050 123 S CB 1.143 64.366 63.200 0.038 0.000 1.012 123 S HN 0.763 nan 8.310 nan 0.000 0.511 124 T N 3.293 117.968 114.554 0.202 0.000 2.928 124 T HA 0.166 4.520 4.350 0.006 0.000 0.305 124 T C 0.039 174.866 174.700 0.212 0.000 1.035 124 T CA 0.246 62.491 62.100 0.241 0.000 1.145 124 T CB 0.036 68.966 68.868 0.104 0.000 0.963 124 T HN 0.445 nan 8.240 nan 0.000 0.545 125 K N 1.775 122.364 120.400 0.315 0.000 2.507 125 K HA 0.519 4.842 4.320 0.006 0.000 0.251 125 K C 0.114 176.933 176.600 0.365 0.000 0.943 125 K CA -0.706 55.740 56.287 0.266 0.000 0.794 125 K CB 1.436 34.071 32.500 0.225 0.000 1.188 125 K HN 0.757 nan 8.250 nan 0.000 0.428 126 G N 4.498 113.454 108.800 0.259 0.000 2.483 126 G HA2 0.270 4.234 3.960 0.006 0.000 0.248 126 G HA3 0.270 4.234 3.960 0.006 0.000 0.248 126 G C -2.248 172.771 174.900 0.199 0.000 1.248 126 G CA -0.894 44.377 45.100 0.285 0.000 0.838 126 G HN 0.456 nan 8.290 nan 0.000 0.566 127 P HA 0.282 nan 4.420 nan 0.000 0.289 127 P C -0.485 176.786 177.300 -0.049 0.000 1.299 127 P CA -0.456 62.681 63.100 0.062 0.000 0.766 127 P CB 1.216 32.870 31.700 -0.077 0.000 1.226 128 S N -0.637 114.972 115.700 -0.153 0.000 2.707 128 S HA 0.348 4.821 4.470 0.006 0.000 0.303 128 S C -0.486 173.730 174.600 -0.640 0.000 1.132 128 S CA -0.573 57.396 58.200 -0.385 0.000 1.046 128 S CB 0.818 63.764 63.200 -0.423 0.000 1.004 128 S HN 0.153 nan 8.310 nan 0.000 0.483 129 V N 4.824 124.423 119.914 -0.525 0.000 2.432 129 V HA 0.534 4.658 4.120 0.006 0.000 0.275 129 V C -0.898 174.935 176.094 -0.435 0.000 1.043 129 V CA -0.336 61.719 62.300 -0.409 0.000 0.925 129 V CB 0.152 31.849 31.823 -0.211 0.000 0.985 129 V HN 0.694 nan 8.190 nan 0.000 0.466 130 F N 5.975 125.948 119.950 0.038 0.000 2.508 130 F HA 0.608 5.139 4.527 0.006 0.000 0.325 130 F C -2.120 173.718 175.800 0.063 0.000 1.090 130 F CA -3.036 54.992 58.000 0.046 0.000 0.945 130 F CB 1.968 40.997 39.000 0.049 0.000 1.156 130 F HN 0.291 nan 8.300 nan 0.000 0.463 131 P HA 0.242 nan 4.420 nan 0.000 0.279 131 P C -0.749 176.667 177.300 0.195 0.000 1.239 131 P CA -0.181 63.043 63.100 0.207 0.000 0.789 131 P CB 1.489 33.292 31.700 0.173 0.000 0.933 132 L N 2.338 123.682 121.223 0.201 0.000 2.494 132 L HA 0.357 4.701 4.340 0.006 0.000 0.251 132 L C 0.932 177.881 176.870 0.132 0.000 1.119 132 L CA -0.803 54.132 54.840 0.158 0.000 1.026 132 L CB 0.196 42.358 42.059 0.172 0.000 1.370 132 L HN 0.394 nan 8.230 nan 0.000 0.426 133 A N 3.026 125.913 122.820 0.111 0.000 2.567 133 A HA 0.248 4.572 4.320 0.006 0.000 0.240 133 A C -2.118 175.507 177.584 0.067 0.000 1.053 133 A CA -0.665 51.428 52.037 0.093 0.000 0.755 133 A CB -0.542 18.504 19.000 0.077 0.000 0.978 133 A HN 0.357 nan 8.150 nan 0.000 0.507 134 P HA 0.080 nan 4.420 nan 0.000 0.260 134 P C 0.291 177.610 177.300 0.032 0.000 1.207 134 P CA 0.320 63.442 63.100 0.036 0.000 0.780 134 P CB 0.577 32.297 31.700 0.034 0.000 0.789 135 S N 2.774 118.489 115.700 0.025 0.000 2.580 135 S HA -0.042 4.431 4.470 0.006 0.000 0.261 135 S C 1.784 176.395 174.600 0.018 0.000 1.366 135 S CA 0.112 58.325 58.200 0.021 0.000 0.996 135 S CB 0.209 63.419 63.200 0.016 0.000 0.902 135 S HN 0.400 nan 8.310 nan 0.000 0.566 136 S N 1.208 116.918 115.700 0.016 0.000 2.500 136 S HA -0.002 4.471 4.470 0.006 0.000 0.239 136 S C 1.126 175.733 174.600 0.011 0.000 0.989 136 S CA 0.964 59.172 58.200 0.014 0.000 0.951 136 S CB -0.424 62.783 63.200 0.013 0.000 0.759 136 S HN 0.676 nan 8.310 nan 0.000 0.523 137 K N 1.646 122.052 120.400 0.010 0.000 2.706 137 K HA 0.073 4.397 4.320 0.006 0.000 0.217 137 K C 1.373 177.976 176.600 0.005 0.000 1.019 137 K CA 0.470 56.761 56.287 0.007 0.000 1.181 137 K CB -0.118 32.385 32.500 0.006 0.000 0.940 137 K HN 0.456 nan 8.250 nan 0.000 0.491 138 S N -0.301 115.403 115.700 0.007 0.000 2.603 138 S HA -0.086 4.387 4.470 0.006 0.000 0.229 138 S C 1.324 175.925 174.600 0.002 0.000 0.972 138 S CA 0.654 58.856 58.200 0.004 0.000 0.935 138 S CB -0.470 62.736 63.200 0.011 0.000 0.769 138 S HN 0.315 nan 8.310 nan 0.000 0.536 139 T N 0.076 114.632 114.554 0.003 0.000 3.242 139 T HA 0.368 4.721 4.350 0.006 0.000 0.253 139 T C 0.207 174.908 174.700 0.001 0.000 0.946 139 T CA -0.342 61.760 62.100 0.003 0.000 0.944 139 T CB -0.396 68.475 68.868 0.005 0.000 1.122 139 T HN 0.302 nan 8.240 nan 0.000 0.546 140 S N 0.044 115.743 115.700 -0.002 0.000 2.912 140 S HA 0.619 5.093 4.470 0.006 0.000 0.184 140 S C 1.312 175.909 174.600 -0.005 0.000 1.390 140 S CA -0.297 57.902 58.200 -0.002 0.000 1.088 140 S CB -0.080 63.119 63.200 -0.002 0.000 1.284 140 S HN 1.212 nan 8.310 nan 0.000 0.502 141 G N 0.336 109.134 108.800 -0.004 0.000 2.168 141 G HA2 0.139 4.102 3.960 0.006 0.000 0.197 141 G HA3 0.139 4.102 3.960 0.006 0.000 0.197 141 G C 0.957 175.853 174.900 -0.007 0.000 0.997 141 G CA 0.097 45.193 45.100 -0.005 0.000 0.658 141 G HN 2.002 nan 8.290 nan 0.000 0.513 142 G N -1.400 107.397 108.800 -0.006 0.000 2.179 142 G HA2 0.103 4.067 3.960 0.006 0.000 0.260 142 G HA3 0.103 4.067 3.960 0.006 0.000 0.260 142 G C 0.596 175.489 174.900 -0.010 0.000 0.977 142 G CA 1.571 46.669 45.100 -0.004 0.000 0.641 142 G HN 2.507 nan 8.290 nan 0.000 0.533 143 T N -1.568 112.974 114.554 -0.019 0.000 2.815 143 T HA 0.844 5.197 4.350 0.006 0.000 0.289 143 T C -0.023 174.652 174.700 -0.043 0.000 1.000 143 T CA 0.481 62.559 62.100 -0.036 0.000 0.958 143 T CB 2.031 70.873 68.868 -0.044 0.000 0.944 143 T HN 1.635 nan 8.240 nan 0.000 0.442 144 A N 2.891 125.677 122.820 -0.056 0.000 2.293 144 A HA 0.904 5.228 4.320 0.006 0.000 0.302 144 A C 0.415 177.938 177.584 -0.101 0.000 1.119 144 A CA -0.812 51.190 52.037 -0.057 0.000 0.823 144 A CB 0.483 19.460 19.000 -0.037 0.000 1.097 144 A HN 1.421 nan 8.150 nan 0.000 0.491 145 A N 0.839 123.614 122.820 -0.075 0.000 2.324 145 A HA 0.797 5.120 4.320 0.006 0.000 0.330 145 A C -0.597 176.939 177.584 -0.080 0.000 1.165 145 A CA -0.367 51.617 52.037 -0.088 0.000 0.813 145 A CB 0.367 19.348 19.000 -0.032 0.000 1.197 145 A HN 2.004 nan 8.150 nan 0.000 0.484 146 L N -0.996 120.152 121.223 -0.125 0.000 2.775 146 L HA 1.024 5.367 4.340 0.006 0.000 0.263 146 L C -0.120 176.717 176.870 -0.055 0.000 1.017 146 L CA 0.179 54.984 54.840 -0.059 0.000 0.891 146 L CB 1.206 43.224 42.059 -0.068 0.000 1.482 146 L HN 1.441 nan 8.230 nan 0.000 0.410 147 G N -1.202 107.704 108.800 0.177 0.000 2.500 147 G HA2 0.602 4.565 3.960 0.006 0.000 0.299 147 G HA3 0.602 4.565 3.960 0.006 0.000 0.299 147 G C -1.852 173.367 174.900 0.532 0.000 1.242 147 G CA -0.059 45.316 45.100 0.460 0.000 0.859 147 G HN 0.858 nan 8.290 nan 0.000 0.481 148 c N -0.990 117.879 118.600 0.447 0.000 2.994 148 c HA 0.789 5.362 4.570 0.006 0.000 0.304 148 c C -0.993 173.217 174.090 0.199 0.000 1.273 148 c CA -0.496 55.976 56.329 0.238 0.000 1.537 148 c CB 1.316 43.855 42.510 0.049 0.000 2.001 148 c HN 0.792 nan 8.230 nan 0.000 0.471 149 L N 3.019 124.343 121.223 0.169 0.000 2.353 149 L HA 0.618 4.961 4.340 0.006 0.000 0.270 149 L C -0.733 176.182 176.870 0.075 0.000 1.003 149 L CA 0.084 55.029 54.840 0.175 0.000 0.862 149 L CB 1.014 43.234 42.059 0.268 0.000 1.221 149 L HN 0.515 nan 8.230 nan 0.000 0.430 150 V N 4.897 124.841 119.914 0.051 0.000 2.339 150 V HA 0.384 4.507 4.120 0.006 0.000 0.261 150 V C 0.350 176.513 176.094 0.114 0.000 1.058 150 V CA -0.482 61.805 62.300 -0.022 0.000 0.897 150 V CB 0.424 32.193 31.823 -0.091 0.000 1.052 150 V HN 0.684 nan 8.190 nan 0.000 0.480 151 K N 3.174 123.608 120.400 0.058 0.000 2.203 151 K HA 0.345 4.669 4.320 0.006 0.000 0.251 151 K C -0.735 175.965 176.600 0.166 0.000 0.944 151 K CA -0.603 55.778 56.287 0.155 0.000 0.829 151 K CB 1.077 33.700 32.500 0.206 0.000 1.125 151 K HN 0.758 nan 8.250 nan 0.000 0.430 152 D N 2.570 123.060 120.400 0.151 0.000 3.508 152 D HA -0.233 4.411 4.640 0.006 0.000 0.232 152 D C -1.105 175.309 176.300 0.190 0.000 1.131 152 D CA 1.260 55.325 54.000 0.108 0.000 1.040 152 D CB -1.206 39.652 40.800 0.096 0.000 0.879 152 D HN 0.512 nan 8.370 nan 0.000 0.407 153 Y N -0.785 119.580 120.300 0.109 0.000 2.644 153 Y HA 0.829 5.383 4.550 0.006 0.000 0.338 153 Y C -1.231 174.855 175.900 0.310 0.000 1.119 153 Y CA -1.763 56.399 58.100 0.102 0.000 1.060 153 Y CB 1.650 39.987 38.460 -0.206 0.000 1.294 153 Y HN 0.070 nan 8.280 nan 0.000 0.472 154 F N 2.418 122.562 119.950 0.324 0.000 2.714 154 F HA 0.552 5.083 4.527 0.006 0.000 0.313 154 F C -3.024 172.997 175.800 0.368 0.000 1.104 154 F CA -1.572 56.595 58.000 0.278 0.000 1.005 154 F CB 1.855 40.963 39.000 0.181 0.000 1.268 154 F HN 0.470 nan 8.300 nan 0.000 0.449 155 P HA 0.281 nan 4.420 nan 0.000 0.344 155 P C -0.984 176.190 177.300 -0.210 0.000 1.321 155 P CA 0.047 62.580 63.100 -0.945 0.000 0.773 155 P CB 1.241 32.366 31.700 -0.958 0.000 1.723 156 E N -0.399 119.581 120.200 -0.367 0.000 2.267 156 E HA 0.360 4.714 4.350 0.006 0.000 0.258 156 E C -1.792 174.772 176.600 -0.059 0.000 1.074 156 E CA -1.643 54.650 56.400 -0.178 0.000 0.915 156 E CB 0.338 29.815 29.700 -0.371 0.000 1.186 156 E HN 0.441 nan 8.360 nan 0.000 0.439 157 P HA 0.299 nan 4.420 nan 0.000 0.344 157 P C -1.065 176.201 177.300 -0.057 0.000 1.282 157 P CA -0.409 62.673 63.100 -0.031 0.000 0.769 157 P CB 0.973 32.654 31.700 -0.031 0.000 1.561 158 V N -0.269 119.563 119.914 -0.137 0.000 2.716 158 V HA 0.280 4.403 4.120 0.006 0.000 0.284 158 V C -0.806 175.193 176.094 -0.158 0.000 1.129 158 V CA -0.281 61.862 62.300 -0.262 0.000 0.926 158 V CB 0.964 32.346 31.823 -0.735 0.000 1.051 158 V HN 0.774 nan 8.190 nan 0.000 0.458 159 T N 4.048 118.539 114.554 -0.106 0.000 2.910 159 T HA 0.793 5.146 4.350 0.006 0.000 0.293 159 T C -0.379 174.261 174.700 -0.100 0.000 1.015 159 T CA -0.639 61.416 62.100 -0.074 0.000 1.094 159 T CB 1.760 70.599 68.868 -0.049 0.000 0.968 159 T HN 0.832 nan 8.240 nan 0.000 0.521 160 V N 2.237 122.103 119.914 -0.079 0.000 2.668 160 V HA 0.655 4.778 4.120 0.006 0.000 0.304 160 V C -0.150 175.884 176.094 -0.100 0.000 1.071 160 V CA -0.887 61.339 62.300 -0.123 0.000 0.894 160 V CB 1.803 33.556 31.823 -0.116 0.000 1.008 160 V HN 1.276 nan 8.190 nan 0.000 0.425 161 S N 2.542 118.140 115.700 -0.169 0.000 2.671 161 S HA 0.849 5.322 4.470 0.006 0.000 0.299 161 S C -1.658 172.809 174.600 -0.222 0.000 1.116 161 S CA -0.810 57.341 58.200 -0.081 0.000 0.912 161 S CB 2.017 65.199 63.200 -0.029 0.000 1.130 161 S HN 0.526 nan 8.310 nan 0.000 0.501 162 W N 0.938 122.245 121.300 0.012 0.000 2.587 162 W HA 0.541 5.205 4.660 0.006 0.000 0.324 162 W C -0.095 176.449 176.519 0.043 0.000 1.040 162 W CA -0.242 57.123 57.345 0.035 0.000 1.222 162 W CB 0.877 30.359 29.460 0.037 0.000 1.381 162 W HN 0.818 nan 8.180 nan 0.000 0.483 163 N N 2.178 121.029 118.700 0.252 0.000 2.714 163 N HA -0.234 4.510 4.740 0.006 0.000 0.252 163 N C -0.024 175.541 175.510 0.091 0.000 1.014 163 N CA 1.676 54.824 53.050 0.163 0.000 0.735 163 N CB -1.628 36.976 38.487 0.195 0.000 0.924 163 N HN 0.548 nan 8.380 nan 0.000 0.540 164 S N -2.319 113.407 115.700 0.044 0.000 3.682 164 S HA -0.130 4.344 4.470 0.006 0.000 0.354 164 S C 1.371 175.991 174.600 0.034 0.000 1.034 164 S CA 1.795 60.006 58.200 0.019 0.000 1.084 164 S CB -1.560 61.647 63.200 0.012 0.000 0.903 164 S HN 1.533 nan 8.310 nan 0.000 0.470 165 G N -0.456 108.377 108.800 0.054 0.000 2.205 165 G HA2 -0.216 3.748 3.960 0.006 0.000 0.261 165 G HA3 -0.216 3.748 3.960 0.006 0.000 0.261 165 G C 0.951 175.890 174.900 0.064 0.000 0.980 165 G CA 1.007 46.139 45.100 0.055 0.000 0.632 165 G HN 1.692 nan 8.290 nan 0.000 0.533 166 A N -0.340 122.526 122.820 0.076 0.000 1.897 166 A HA 0.489 4.813 4.320 0.006 0.000 0.215 166 A C 1.412 179.047 177.584 0.085 0.000 1.181 166 A CA 1.303 53.382 52.037 0.070 0.000 0.620 166 A CB -0.022 19.018 19.000 0.067 0.000 0.821 166 A HN 0.971 nan 8.150 nan 0.000 0.443 167 L N 1.006 122.310 121.223 0.135 0.000 2.295 167 L HA 0.215 4.558 4.340 0.006 0.000 0.288 167 L C 0.579 177.506 176.870 0.096 0.000 1.079 167 L CA -0.158 54.758 54.840 0.126 0.000 0.830 167 L CB 1.123 43.302 42.059 0.200 0.000 1.200 167 L HN 0.336 nan 8.230 nan 0.000 0.438 168 T N 0.675 115.247 114.554 0.029 0.000 3.138 168 T HA -0.006 4.348 4.350 0.006 0.000 0.245 168 T C 0.769 175.430 174.700 -0.066 0.000 0.982 168 T CA -0.021 62.080 62.100 0.000 0.000 1.134 168 T CB 0.338 69.208 68.868 0.003 0.000 1.032 168 T HN 0.501 nan 8.240 nan 0.000 0.442 169 S N 0.560 116.217 115.700 -0.070 0.000 2.546 169 S HA 0.365 4.839 4.470 0.006 0.000 0.290 169 S C 1.532 176.027 174.600 -0.174 0.000 1.290 169 S CA 0.982 59.118 58.200 -0.107 0.000 1.069 169 S CB -0.288 62.867 63.200 -0.074 0.000 0.846 169 S HN 0.871 nan 8.310 nan 0.000 0.495 170 G N 2.996 111.653 108.800 -0.237 0.000 2.225 170 G HA2 -0.240 3.723 3.960 0.006 0.000 0.254 170 G HA3 -0.240 3.723 3.960 0.006 0.000 0.254 170 G C 0.171 174.803 174.900 -0.447 0.000 0.988 170 G CA 0.073 44.982 45.100 -0.319 0.000 0.625 170 G HN 1.021 nan 8.290 nan 0.000 0.527 171 V N 0.821 120.503 119.914 -0.386 0.000 2.637 171 V HA 0.456 4.579 4.120 0.006 0.000 0.296 171 V C 0.410 176.270 176.094 -0.390 0.000 1.046 171 V CA 0.245 62.352 62.300 -0.322 0.000 1.066 171 V CB 1.087 32.845 31.823 -0.109 0.000 0.968 171 V HN 0.426 nan 8.190 nan 0.000 0.483 172 H N 1.512 120.497 119.070 -0.141 0.000 3.036 172 H HA 0.314 4.873 4.556 0.006 0.000 0.295 172 H C -0.321 174.807 175.328 -0.333 0.000 1.124 172 H CA -0.439 55.446 56.048 -0.273 0.000 1.507 172 H CB 1.182 30.718 29.762 -0.376 0.000 1.591 172 H HN 0.645 nan 8.280 nan 0.000 0.510 173 T N 4.121 118.625 114.554 -0.084 0.000 2.743 173 T HA 0.182 4.535 4.350 0.006 0.000 0.293 173 T C -0.075 174.547 174.700 -0.130 0.000 0.945 173 T CA -0.315 61.770 62.100 -0.024 0.000 1.030 173 T CB 0.052 68.957 68.868 0.062 0.000 0.912 173 T HN 0.206 nan 8.240 nan 0.000 0.483 174 F N 4.130 124.152 119.950 0.120 0.000 2.384 174 F HA 0.375 4.906 4.527 0.006 0.000 0.338 174 F C -1.640 174.217 175.800 0.096 0.000 1.103 174 F CA -2.415 55.640 58.000 0.093 0.000 1.157 174 F CB 0.139 39.189 39.000 0.084 0.000 1.167 174 F HN 0.348 nan 8.300 nan 0.000 0.529 175 P HA 0.114 nan 4.420 nan 0.000 0.267 175 P C -0.863 176.573 177.300 0.227 0.000 1.200 175 P CA -0.122 63.098 63.100 0.201 0.000 0.772 175 P CB 0.527 32.327 31.700 0.166 0.000 0.855 176 A N 2.531 125.486 122.820 0.226 0.000 2.425 176 A HA 0.450 4.774 4.320 0.006 0.000 0.242 176 A C 0.079 177.819 177.584 0.260 0.000 1.077 176 A CA -0.094 52.114 52.037 0.285 0.000 0.781 176 A CB -0.124 19.090 19.000 0.356 0.000 1.020 176 A HN 0.453 nan 8.150 nan 0.000 0.494 177 V N 0.232 120.269 119.914 0.205 0.000 2.769 177 V HA 0.708 4.831 4.120 0.006 0.000 0.312 177 V C -0.480 175.565 176.094 -0.082 0.000 1.061 177 V CA -1.068 61.281 62.300 0.082 0.000 0.931 177 V CB 1.435 33.279 31.823 0.036 0.000 1.010 177 V HN 0.879 nan 8.190 nan 0.000 0.433 178 L N 3.703 124.791 121.223 -0.226 0.000 2.278 178 L HA 0.478 4.822 4.340 0.006 0.000 0.287 178 L C 0.376 177.087 176.870 -0.265 0.000 1.072 178 L CA 0.558 55.097 54.840 -0.502 0.000 0.819 178 L CB 0.666 42.442 42.059 -0.472 0.000 1.176 178 L HN 0.897 nan 8.230 nan 0.000 0.435 179 Q N 1.774 121.424 119.800 -0.249 0.000 2.317 179 Q HA 0.182 4.525 4.340 0.006 0.000 0.229 179 Q C 1.212 177.136 176.000 -0.127 0.000 0.984 179 Q CA 0.327 56.047 55.803 -0.139 0.000 0.911 179 Q CB 1.041 29.719 28.738 -0.099 0.000 1.217 179 Q HN 0.832 nan 8.270 nan 0.000 0.501 180 S N -0.768 114.882 115.700 -0.083 0.000 2.537 180 S HA -0.130 4.343 4.470 0.006 0.000 0.240 180 S C 1.365 175.922 174.600 -0.071 0.000 0.981 180 S CA 1.002 59.161 58.200 -0.069 0.000 0.948 180 S CB -0.222 62.950 63.200 -0.048 0.000 0.759 180 S HN 0.611 nan 8.310 nan 0.000 0.531 181 S N -0.173 115.479 115.700 -0.079 0.000 2.577 181 S HA 0.521 4.995 4.470 0.006 0.000 0.219 181 S C 1.571 176.104 174.600 -0.111 0.000 0.962 181 S CA 0.185 58.339 58.200 -0.076 0.000 0.921 181 S CB -0.350 62.816 63.200 -0.056 0.000 0.789 181 S HN 1.149 nan 8.310 nan 0.000 0.497 182 G N 1.061 109.778 108.800 -0.138 0.000 2.212 182 G HA2 -0.267 3.697 3.960 0.006 0.000 0.266 182 G HA3 -0.267 3.697 3.960 0.006 0.000 0.266 182 G C 0.022 174.806 174.900 -0.194 0.000 0.978 182 G CA 0.608 45.603 45.100 -0.175 0.000 0.632 182 G HN 0.559 nan 8.290 nan 0.000 0.537 183 L N -0.587 120.541 121.223 -0.159 0.000 2.421 183 L HA 0.655 4.998 4.340 0.006 0.000 0.263 183 L C 0.601 177.321 176.870 -0.250 0.000 1.122 183 L CA -1.337 53.446 54.840 -0.095 0.000 0.804 183 L CB 0.572 42.605 42.059 -0.045 0.000 1.150 183 L HN 0.054 nan 8.230 nan 0.000 0.457 184 Y N 0.026 120.107 120.300 -0.365 0.000 2.352 184 Y HA 0.405 4.958 4.550 0.006 0.000 0.326 184 Y C 0.436 176.014 175.900 -0.536 0.000 1.166 184 Y CA 0.015 57.774 58.100 -0.567 0.000 1.182 184 Y CB 1.937 39.806 38.460 -0.985 0.000 1.216 184 Y HN 0.455 nan 8.280 nan 0.000 0.474 185 S N 3.721 119.401 115.700 -0.032 0.000 2.536 185 S HA 0.800 5.274 4.470 0.006 0.000 0.287 185 S C -1.659 173.092 174.600 0.253 0.000 1.101 185 S CA -0.646 57.645 58.200 0.152 0.000 0.950 185 S CB 0.849 64.099 63.200 0.084 0.000 1.056 185 S HN 0.697 nan 8.310 nan 0.000 0.481 186 L N 2.544 123.947 121.223 0.301 0.000 2.479 186 L HA 0.875 5.218 4.340 0.006 0.000 0.255 186 L C -1.092 175.908 176.870 0.216 0.000 1.026 186 L CA -0.272 54.725 54.840 0.263 0.000 0.842 186 L CB 2.018 44.249 42.059 0.287 0.000 1.444 186 L HN 0.681 nan 8.230 nan 0.000 0.409 187 S N 0.832 116.690 115.700 0.263 0.000 2.549 187 S HA 0.754 5.228 4.470 0.006 0.000 0.280 187 S C -1.541 173.325 174.600 0.444 0.000 1.109 187 S CA -0.386 57.991 58.200 0.294 0.000 0.905 187 S CB 1.865 65.185 63.200 0.200 0.000 1.081 187 S HN 0.718 nan 8.310 nan 0.000 0.477 188 S N 2.519 118.459 115.700 0.400 0.000 2.736 188 S HA 0.671 5.144 4.470 0.006 0.000 0.285 188 S C -0.879 174.016 174.600 0.491 0.000 1.163 188 S CA -0.451 58.002 58.200 0.423 0.000 1.025 188 S CB 0.542 63.960 63.200 0.364 0.000 1.030 188 S HN 1.105 nan 8.310 nan 0.000 0.486 189 V N 2.470 122.591 119.914 0.346 0.000 3.046 189 V HA 1.025 5.148 4.120 0.006 0.000 0.316 189 V C -0.883 175.132 176.094 -0.131 0.000 1.104 189 V CA -0.656 61.739 62.300 0.159 0.000 1.006 189 V CB 1.700 33.648 31.823 0.210 0.000 1.058 189 V HN 0.644 nan 8.190 nan 0.000 0.440 190 V N 0.294 119.984 119.914 -0.373 0.000 3.012 190 V HA 0.559 4.682 4.120 0.006 0.000 0.307 190 V C -0.242 175.606 176.094 -0.411 0.000 1.166 190 V CA -0.315 61.669 62.300 -0.527 0.000 0.974 190 V CB 2.345 33.567 31.823 -1.000 0.000 1.040 190 V HN 1.076 nan 8.190 nan 0.000 0.428 191 T N 3.399 117.758 114.554 -0.327 0.000 2.771 191 T HA 0.730 5.083 4.350 0.006 0.000 0.281 191 T C -0.455 174.074 174.700 -0.286 0.000 0.982 191 T CA -0.377 61.573 62.100 -0.250 0.000 0.978 191 T CB 1.359 70.141 68.868 -0.143 0.000 0.930 191 T HN 0.948 nan 8.240 nan 0.000 0.447 192 V N 1.579 121.318 119.914 -0.292 0.000 3.078 192 V HA 0.825 4.948 4.120 0.006 0.000 0.311 192 V C -2.926 173.089 176.094 -0.131 0.000 1.138 192 V CA -3.133 59.010 62.300 -0.261 0.000 1.007 192 V CB 2.167 33.678 31.823 -0.520 0.000 1.045 192 V HN 0.569 nan 8.190 nan 0.000 0.432 193 P HA 0.129 nan 4.420 nan 0.000 0.271 193 P C 0.985 178.293 177.300 0.013 0.000 1.233 193 P CA 0.620 63.713 63.100 -0.013 0.000 0.764 193 P CB 1.433 33.139 31.700 0.010 0.000 0.825 194 S N 2.306 118.008 115.700 0.003 0.000 2.440 194 S HA -0.180 4.294 4.470 0.006 0.000 0.240 194 S C 1.657 176.281 174.600 0.040 0.000 1.014 194 S CA 1.437 59.650 58.200 0.021 0.000 0.980 194 S CB -1.297 61.909 63.200 0.010 0.000 0.775 194 S HN 0.558 nan 8.310 nan 0.000 0.499 195 S N 1.244 116.965 115.700 0.034 0.000 2.603 195 S HA 0.083 4.557 4.470 0.006 0.000 0.229 195 S C 1.318 175.946 174.600 0.047 0.000 0.972 195 S CA 0.427 58.647 58.200 0.034 0.000 0.935 195 S CB -0.580 62.634 63.200 0.023 0.000 0.769 195 S HN 0.791 nan 8.310 nan 0.000 0.536 196 S N -0.139 115.608 115.700 0.079 0.000 2.780 196 S HA 0.380 4.853 4.470 0.006 0.000 0.248 196 S C 0.799 175.472 174.600 0.122 0.000 1.036 196 S CA -0.542 57.715 58.200 0.094 0.000 1.061 196 S CB -0.518 62.762 63.200 0.134 0.000 1.037 196 S HN 0.427 nan 8.310 nan 0.000 0.584 197 L N 1.578 122.882 121.223 0.134 0.000 2.675 197 L HA 0.314 4.657 4.340 0.006 0.000 0.239 197 L C 1.844 178.755 176.870 0.068 0.000 1.151 197 L CA 0.630 55.558 54.840 0.147 0.000 0.905 197 L CB -0.168 41.969 42.059 0.130 0.000 1.057 197 L HN 0.616 nan 8.230 nan 0.000 0.435 198 G N -1.493 107.328 108.800 0.035 0.000 2.727 198 G HA2 -0.042 3.921 3.960 0.006 0.000 0.207 198 G HA3 -0.042 3.921 3.960 0.006 0.000 0.207 198 G C 1.298 176.194 174.900 -0.007 0.000 1.060 198 G CA 0.845 45.954 45.100 0.015 0.000 0.814 198 G HN 0.338 nan 8.290 nan 0.000 0.576 199 T N -2.786 111.755 114.554 -0.022 0.000 2.955 199 T HA 0.276 4.630 4.350 0.006 0.000 0.251 199 T C 0.761 175.410 174.700 -0.085 0.000 1.002 199 T CA 0.049 62.126 62.100 -0.039 0.000 0.970 199 T CB 0.463 69.317 68.868 -0.023 0.000 1.091 199 T HN 0.128 nan 8.240 nan 0.000 0.495 200 Q N 2.035 121.751 119.800 -0.141 0.000 2.230 200 Q HA 0.561 4.904 4.340 0.006 0.000 0.253 200 Q C -1.208 174.505 176.000 -0.478 0.000 0.919 200 Q CA -0.058 55.564 55.803 -0.303 0.000 0.908 200 Q CB 1.511 30.034 28.738 -0.359 0.000 1.245 200 Q HN 0.242 nan 8.270 nan 0.000 0.437 201 T N 4.168 118.449 114.554 -0.456 0.000 2.771 201 T HA 0.437 4.791 4.350 0.006 0.000 0.281 201 T C -1.255 173.200 174.700 -0.408 0.000 0.982 201 T CA -0.220 61.673 62.100 -0.344 0.000 0.978 201 T CB 0.233 69.023 68.868 -0.129 0.000 0.930 201 T HN 0.367 nan 8.240 nan 0.000 0.447 202 Y N 2.920 123.298 120.300 0.131 0.000 2.356 202 Y HA 0.590 5.143 4.550 0.006 0.000 0.334 202 Y C 0.110 176.212 175.900 0.337 0.000 0.958 202 Y CA -1.346 56.897 58.100 0.239 0.000 1.196 202 Y CB 0.551 39.117 38.460 0.178 0.000 1.137 202 Y HN 0.469 nan 8.280 nan 0.000 0.485 203 I N 3.932 124.758 120.570 0.428 0.000 2.466 203 I HA 0.357 4.531 4.170 0.006 0.000 0.289 203 I C -0.486 175.553 176.117 -0.130 0.000 1.026 203 I CA -0.967 60.431 61.300 0.164 0.000 1.078 203 I CB 1.416 39.451 38.000 0.059 0.000 1.249 203 I HN 0.632 nan 8.210 nan 0.000 0.429 204 c N 3.378 121.607 118.600 -0.618 0.000 2.401 204 c HA 0.628 5.201 4.570 0.006 0.000 0.365 204 c C -0.248 173.528 174.090 -0.524 0.000 1.250 204 c CA -0.644 55.009 56.329 -1.127 0.000 2.131 204 c CB -0.201 41.346 42.510 -1.604 0.000 2.445 204 c HN 0.817 nan 8.230 nan 0.000 0.550 205 N N 2.082 120.524 118.700 -0.431 0.000 2.479 205 N HA 0.528 5.272 4.740 0.006 0.000 0.261 205 N C -0.546 174.828 175.510 -0.227 0.000 0.979 205 N CA -0.590 52.311 53.050 -0.248 0.000 0.930 205 N CB 1.801 40.191 38.487 -0.161 0.000 1.172 205 N HN 0.893 nan 8.380 nan 0.000 0.499 206 V N 0.101 119.895 119.914 -0.200 0.000 2.547 206 V HA 0.587 4.710 4.120 0.006 0.000 0.299 206 V C -0.353 175.660 176.094 -0.134 0.000 1.040 206 V CA -0.692 61.499 62.300 -0.181 0.000 0.913 206 V CB 1.667 33.367 31.823 -0.206 0.000 0.992 206 V HN 0.793 nan 8.190 nan 0.000 0.449 207 N N 2.195 120.825 118.700 -0.116 0.000 2.296 207 N HA 0.419 5.163 4.740 0.006 0.000 0.294 207 N C -1.435 174.055 175.510 -0.033 0.000 1.033 207 N CA -0.648 52.361 53.050 -0.068 0.000 0.839 207 N CB 1.635 40.087 38.487 -0.057 0.000 1.395 207 N HN 1.083 nan 8.380 nan 0.000 0.479 208 H N 3.721 122.708 119.070 -0.139 0.000 2.645 208 H HA 0.194 4.753 4.556 0.006 0.000 0.257 208 H C 0.462 175.740 175.328 -0.084 0.000 1.269 208 H CA -0.474 55.490 56.048 -0.141 0.000 1.409 208 H CB 0.760 30.435 29.762 -0.145 0.000 1.434 208 H HN 0.643 nan 8.280 nan 0.000 0.505 209 K N 2.769 123.133 120.400 -0.060 0.000 2.052 209 K HA -0.174 4.150 4.320 0.006 0.000 0.215 209 K C -0.991 175.462 176.600 -0.245 0.000 1.053 209 K CA 2.005 58.219 56.287 -0.122 0.000 0.934 209 K CB -0.790 31.666 32.500 -0.073 0.000 0.717 209 K HN 0.471 nan 8.250 nan 0.000 0.450 210 P HA -0.233 nan 4.420 nan 0.000 0.214 210 P C 1.462 178.506 177.300 -0.427 0.000 1.169 210 P CA 1.728 64.580 63.100 -0.414 0.000 0.908 210 P CB -0.026 31.409 31.700 -0.441 0.000 0.791 211 S N -1.599 113.667 115.700 -0.724 0.000 2.555 211 S HA -0.107 4.366 4.470 0.006 0.000 0.230 211 S C 1.052 175.560 174.600 -0.154 0.000 0.978 211 S CA 0.390 58.419 58.200 -0.285 0.000 0.934 211 S CB -1.335 61.824 63.200 -0.068 0.000 0.766 211 S HN 0.065 nan 8.310 nan 0.000 0.533 212 N N 1.411 120.002 118.700 -0.182 0.000 2.738 212 N HA -0.141 4.603 4.740 0.006 0.000 0.249 212 N C -0.876 174.599 175.510 -0.059 0.000 1.047 212 N CA 1.342 54.332 53.050 -0.099 0.000 0.707 212 N CB -1.639 36.803 38.487 -0.075 0.000 0.937 212 N HN 0.789 nan 8.380 nan 0.000 0.545 213 T N -1.800 112.727 114.554 -0.046 0.000 2.937 213 T HA 0.526 4.879 4.350 0.006 0.000 0.297 213 T C -0.327 174.359 174.700 -0.022 0.000 0.991 213 T CA -0.983 61.104 62.100 -0.021 0.000 0.990 213 T CB 2.449 71.318 68.868 0.001 0.000 0.991 213 T HN 0.304 nan 8.240 nan 0.000 0.440 214 K N 2.193 122.573 120.400 -0.034 0.000 2.098 214 K HA 0.773 5.096 4.320 0.006 0.000 0.261 214 K C -1.246 175.322 176.600 -0.053 0.000 0.987 214 K CA -0.717 55.542 56.287 -0.046 0.000 0.916 214 K CB 1.228 33.702 32.500 -0.044 0.000 1.039 214 K HN 0.595 nan 8.250 nan 0.000 0.455 215 V N 2.759 122.628 119.914 -0.074 0.000 2.851 215 V HA 0.293 4.416 4.120 0.006 0.000 0.307 215 V C -1.580 174.455 176.094 -0.099 0.000 1.129 215 V CA -0.920 61.331 62.300 -0.081 0.000 0.932 215 V CB 2.338 34.104 31.823 -0.095 0.000 1.024 215 V HN 0.874 nan 8.190 nan 0.000 0.426 216 D N 2.721 123.072 120.400 -0.081 0.000 2.492 216 D HA 0.688 5.331 4.640 0.006 0.000 0.248 216 D C -0.716 175.544 176.300 -0.068 0.000 1.101 216 D CA -0.436 53.514 54.000 -0.084 0.000 0.840 216 D CB 1.849 42.614 40.800 -0.057 0.000 1.209 216 D HN 0.374 nan 8.370 nan 0.000 0.524 217 K N 1.776 122.123 120.400 -0.088 0.000 2.443 217 K HA 0.391 4.714 4.320 0.006 0.000 0.252 217 K C -1.156 175.440 176.600 -0.007 0.000 0.933 217 K CA -0.984 55.279 56.287 -0.040 0.000 0.792 217 K CB 0.981 33.454 32.500 -0.046 0.000 1.185 217 K HN 0.289 nan 8.250 nan 0.000 0.425 218 K N 1.914 122.345 120.400 0.052 0.000 2.130 218 K HA 0.732 5.056 4.320 0.006 0.000 0.268 218 K C -0.843 175.857 176.600 0.165 0.000 0.983 218 K CA -0.895 55.459 56.287 0.111 0.000 0.893 218 K CB 1.851 34.403 32.500 0.087 0.000 1.066 218 K HN 0.429 nan 8.250 nan 0.000 0.450 219 A N 3.817 126.794 122.820 0.261 0.000 2.412 219 A HA 0.247 4.571 4.320 0.006 0.000 0.334 219 A C -0.864 176.855 177.584 0.225 0.000 1.419 219 A CA -0.698 51.500 52.037 0.269 0.000 0.930 219 A CB 0.058 19.290 19.000 0.387 0.000 1.149 219 A HN 0.859 nan 8.150 nan 0.000 0.515 220 E N 3.009 123.303 120.200 0.158 0.000 2.222 220 E HA 0.488 4.841 4.350 0.006 0.000 0.267 220 E C -2.222 174.440 176.600 0.104 0.000 0.963 220 E CA -1.880 54.596 56.400 0.127 0.000 0.837 220 E CB 1.720 31.475 29.700 0.092 0.000 1.183 220 E HN 0.535 nan 8.360 nan 0.000 0.403 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.141 63.100 0.068 0.000 0.800 221 P CB 0.000 31.738 31.700 0.064 0.000 0.726