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 1ks5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTMcSQYDSA SSPPYSVNQN LWGEYQGTGS QcVYVDKLSS SGASWHTEWT DATA SEQUENCE WSGGEGTVKS YSNSGVTFNK KLVSDVSSIP TSVEWKQDNT NVNADVAYDL DATA SEQUENCE FTAANVDHAT SSGDYELMIW LARYGNIQPI GKQIATATVG GKSWEVWYGS DATA SEQUENCE TTQAGAEQRT YSFVSESPIN SYSGDINAFF SYLTQNQGFP ASSQYLINLQ DATA SEQUENCE FGTEAFTGGP ATFTVDNWTA SVN 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 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.046 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 T N 3.125 117.683 114.554 0.007 0.000 2.770 2 T HA 0.741 5.091 4.350 0.000 0.000 0.283 2 T C -0.514 174.107 174.700 -0.133 0.000 0.988 2 T CA -0.507 61.547 62.100 -0.078 0.000 0.957 2 T CB 0.355 69.238 68.868 0.026 0.000 0.930 2 T HN 0.427 nan 8.240 nan 0.000 0.443 3 M N 2.587 122.052 119.600 -0.225 0.000 2.134 3 M HA 0.359 4.839 4.480 0.000 0.000 0.310 3 M C -0.193 175.992 176.300 -0.193 0.000 0.966 3 M CA -0.656 54.545 55.300 -0.165 0.000 0.922 3 M CB 1.265 33.784 32.600 -0.136 0.000 1.537 3 M HN 0.632 nan 8.290 nan 0.000 0.424 4 c N -0.633 117.885 118.600 -0.137 0.000 3.491 4 c HA 0.181 4.751 4.570 0.000 0.000 0.298 4 c C 1.489 175.523 174.090 -0.093 0.000 1.424 4 c CA -0.470 55.786 56.329 -0.122 0.000 1.772 4 c CB -0.630 41.815 42.510 -0.107 0.000 2.447 4 c HN 0.928 nan 8.230 nan 0.000 0.670 5 S N 0.420 116.069 115.700 -0.084 0.000 2.652 5 S HA 0.147 4.617 4.470 0.000 0.000 0.267 5 S C 0.958 175.478 174.600 -0.132 0.000 1.201 5 S CA -0.045 58.104 58.200 -0.086 0.000 0.996 5 S CB 0.478 63.646 63.200 -0.054 0.000 1.054 5 S HN 0.473 nan 8.310 nan 0.000 0.561 6 Q N -0.756 118.924 119.800 -0.200 0.000 2.084 6 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 6 Q C -0.791 174.890 176.000 -0.531 0.000 0.978 6 Q CA 1.268 56.812 55.803 -0.433 0.000 0.844 6 Q CB -0.029 28.341 28.738 -0.613 0.000 0.898 6 Q HN 0.749 nan 8.270 nan 0.000 0.426 7 Y N 0.600 120.890 120.300 -0.017 0.000 2.331 7 Y HA 0.424 4.975 4.550 0.000 0.000 0.326 7 Y C -1.146 174.733 175.900 -0.035 0.000 1.020 7 Y CA -1.354 56.733 58.100 -0.021 0.000 1.136 7 Y CB 1.667 40.125 38.460 -0.004 0.000 1.157 7 Y HN -0.042 nan 8.280 nan 0.000 0.444 8 D N 1.400 121.853 120.400 0.089 0.000 2.661 8 D HA 0.627 5.267 4.640 0.000 0.000 0.228 8 D C -1.164 175.126 176.300 -0.017 0.000 1.210 8 D CA -0.657 53.355 54.000 0.020 0.000 0.826 8 D CB 2.685 43.471 40.800 -0.023 0.000 1.542 8 D HN 0.323 nan 8.370 nan 0.000 0.447 9 S N -0.050 115.636 115.700 -0.024 0.000 2.546 9 S HA 0.789 5.259 4.470 0.000 0.000 0.274 9 S C -1.172 173.409 174.600 -0.032 0.000 1.121 9 S CA -0.729 57.445 58.200 -0.043 0.000 0.887 9 S CB 2.211 65.393 63.200 -0.030 0.000 1.094 9 S HN 0.611 nan 8.310 nan 0.000 0.474 10 A N 1.877 124.675 122.820 -0.037 0.000 2.371 10 A HA 0.899 5.219 4.320 0.000 0.000 0.311 10 A C -0.425 177.168 177.584 0.015 0.000 1.068 10 A CA -0.724 51.308 52.037 -0.008 0.000 0.744 10 A CB 1.237 20.231 19.000 -0.010 0.000 1.239 10 A HN 1.036 nan 8.150 nan 0.000 0.435 11 S N 0.253 115.976 115.700 0.038 0.000 2.564 11 S HA 0.823 5.293 4.470 0.000 0.000 0.274 11 S C -0.612 174.040 174.600 0.087 0.000 1.124 11 S CA -0.503 57.739 58.200 0.070 0.000 0.869 11 S CB 1.839 65.073 63.200 0.057 0.000 1.105 11 S HN 1.454 nan 8.310 nan 0.000 0.472 12 S N 1.932 117.710 115.700 0.129 0.000 2.381 12 S HA 0.499 4.969 4.470 0.000 0.000 0.193 12 S C -2.998 171.704 174.600 0.169 0.000 1.287 12 S CA -1.014 57.265 58.200 0.132 0.000 1.199 12 S CB 0.130 63.413 63.200 0.138 0.000 1.214 12 S HN 0.546 nan 8.310 nan 0.000 0.444 13 P HA -0.036 nan 4.420 nan 0.000 0.262 13 P C -2.079 175.298 177.300 0.129 0.000 1.151 13 P CA -0.423 62.734 63.100 0.096 0.000 0.757 13 P CB 0.241 31.977 31.700 0.061 0.000 0.754 14 P HA 0.034 nan 4.420 nan 0.000 0.262 14 P C -0.509 176.742 177.300 -0.082 0.000 1.304 14 P CA 0.345 63.422 63.100 -0.038 0.000 0.859 14 P CB 0.312 31.939 31.700 -0.122 0.000 1.310 15 Y N 1.108 121.497 120.300 0.149 0.000 2.335 15 Y HA 0.413 4.963 4.550 0.000 0.000 0.323 15 Y C 1.344 177.329 175.900 0.143 0.000 1.224 15 Y CA 0.083 58.304 58.100 0.201 0.000 1.241 15 Y CB 1.316 39.916 38.460 0.233 0.000 1.235 15 Y HN -0.066 nan 8.280 nan 0.000 0.492 16 S N -0.015 115.869 115.700 0.308 0.000 2.556 16 S HA 0.808 5.278 4.470 0.000 0.000 0.271 16 S C -1.793 172.813 174.600 0.009 0.000 1.135 16 S CA -0.911 57.364 58.200 0.124 0.000 0.858 16 S CB 1.480 64.717 63.200 0.061 0.000 1.114 16 S HN 0.338 nan 8.310 nan 0.000 0.468 17 V N 2.203 122.046 119.914 -0.119 0.000 2.487 17 V HA 0.548 4.668 4.120 0.000 0.000 0.298 17 V C -1.089 174.806 176.094 -0.332 0.000 1.028 17 V CA -0.689 61.384 62.300 -0.380 0.000 0.860 17 V CB 1.365 32.968 31.823 -0.367 0.000 0.991 17 V HN 0.986 nan 8.190 nan 0.000 0.427 18 N N 3.087 121.524 118.700 -0.438 0.000 2.314 18 N HA 0.561 5.301 4.740 0.000 0.000 0.294 18 N C -0.938 174.395 175.510 -0.294 0.000 1.029 18 N CA -0.752 52.128 53.050 -0.284 0.000 0.845 18 N CB 2.038 40.407 38.487 -0.196 0.000 1.321 18 N HN 0.691 nan 8.380 nan 0.000 0.481 19 Q N 1.774 121.473 119.800 -0.169 0.000 2.296 19 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 19 Q C -1.346 174.637 176.000 -0.027 0.000 0.942 19 Q CA -0.248 55.480 55.803 -0.126 0.000 0.939 19 Q CB 0.604 29.277 28.738 -0.108 0.000 1.198 19 Q HN 0.578 nan 8.270 nan 0.000 0.429 20 N N 4.664 123.354 118.700 -0.017 0.000 2.675 20 N HA 0.197 4.937 4.740 0.000 0.000 0.254 20 N C -1.806 173.733 175.510 0.048 0.000 1.224 20 N CA -0.317 52.816 53.050 0.138 0.000 0.777 20 N CB 0.502 39.113 38.487 0.206 0.000 1.256 20 N HN 0.597 nan 8.380 nan 0.000 0.531 21 L N 3.805 124.940 121.223 -0.147 0.000 2.990 21 L HA 0.301 4.641 4.340 0.000 0.000 0.231 21 L C 1.470 178.137 176.870 -0.339 0.000 1.341 21 L CA -0.459 54.202 54.840 -0.298 0.000 1.208 21 L CB -1.023 40.886 42.059 -0.250 0.000 1.571 21 L HN 0.627 nan 8.230 nan 0.000 0.453 22 W N -0.644 120.562 121.300 -0.156 0.000 2.392 22 W HA 0.006 4.666 4.660 0.000 0.000 0.279 22 W C 0.844 177.297 176.519 -0.111 0.000 1.225 22 W CA 0.762 58.097 57.345 -0.016 0.000 1.233 22 W CB -0.622 28.915 29.460 0.129 0.000 1.122 22 W HN 0.476 nan 8.180 nan 0.000 0.561 23 G N 0.741 108.950 108.800 -0.986 0.000 3.434 23 G HA2 -0.025 3.935 3.960 0.000 0.000 0.258 23 G HA3 -0.025 3.935 3.960 0.000 0.000 0.258 23 G C 1.173 175.653 174.900 -0.700 0.000 1.128 23 G CA -0.022 44.516 45.100 -0.937 0.000 0.792 23 G HN 0.398 nan 8.290 nan 0.000 0.539 24 E N -0.118 119.710 120.200 -0.620 0.000 2.097 24 E HA -0.238 4.112 4.350 0.000 0.000 0.196 24 E C 1.122 177.498 176.600 -0.373 0.000 1.000 24 E CA 1.132 57.188 56.400 -0.574 0.000 0.804 24 E CB -0.101 29.304 29.700 -0.490 0.000 0.740 24 E HN 0.566 nan 8.360 nan 0.000 0.454 25 Y N 0.593 120.803 120.300 -0.150 0.000 2.616 25 Y HA -0.046 4.504 4.550 0.000 0.000 0.296 25 Y C 1.803 177.654 175.900 -0.081 0.000 1.154 25 Y CA 0.788 58.844 58.100 -0.073 0.000 1.325 25 Y CB 0.060 38.493 38.460 -0.044 0.000 1.007 25 Y HN 0.142 nan 8.280 nan 0.000 0.542 26 Q N -0.610 119.164 119.800 -0.043 0.000 2.403 26 Q HA 0.230 4.570 4.340 0.000 0.000 0.203 26 Q C 1.020 176.993 176.000 -0.046 0.000 0.932 26 Q CA 0.467 56.232 55.803 -0.064 0.000 0.945 26 Q CB 0.464 29.105 28.738 -0.162 0.000 1.045 26 Q HN 0.448 nan 8.270 nan 0.000 0.511 27 G N -0.657 108.134 108.800 -0.016 0.000 2.650 27 G HA2 0.405 4.365 3.960 0.000 0.000 0.310 27 G HA3 0.405 4.365 3.960 0.000 0.000 0.310 27 G C -1.337 173.680 174.900 0.195 0.000 1.270 27 G CA -0.425 44.727 45.100 0.086 0.000 0.810 27 G HN -0.116 nan 8.290 nan 0.000 0.493 28 T N -0.556 114.154 114.554 0.261 0.000 2.848 28 T HA 0.810 5.160 4.350 0.000 0.000 0.285 28 T C 0.163 174.946 174.700 0.139 0.000 0.995 28 T CA 0.453 62.666 62.100 0.190 0.000 0.970 28 T CB 1.463 70.384 68.868 0.088 0.000 0.976 28 T HN 1.885 nan 8.240 nan 0.000 0.441 29 G N 1.541 110.255 108.800 -0.143 0.000 2.344 29 G HA2 0.531 4.491 3.960 0.000 0.000 0.282 29 G HA3 0.531 4.491 3.960 0.000 0.000 0.282 29 G C -1.398 172.982 174.900 -0.866 0.000 1.281 29 G CA -0.172 44.553 45.100 -0.625 0.000 0.877 29 G HN 1.212 nan 8.290 nan 0.000 0.494 30 S N -1.425 113.659 115.700 -1.026 0.000 2.570 30 S HA 0.821 5.291 4.470 0.000 0.000 0.270 30 S C -1.093 173.199 174.600 -0.514 0.000 1.149 30 S CA -0.301 57.525 58.200 -0.623 0.000 0.837 30 S CB 2.358 65.373 63.200 -0.308 0.000 1.124 30 S HN 1.402 nan 8.310 nan 0.000 0.465 31 Q N 0.141 119.822 119.800 -0.198 0.000 2.403 31 Q HA 0.590 4.930 4.340 0.000 0.000 0.267 31 Q C -2.089 173.899 176.000 -0.019 0.000 0.991 31 Q CA -0.641 55.165 55.803 0.005 0.000 0.906 31 Q CB 1.747 30.619 28.738 0.222 0.000 1.422 31 Q HN 1.008 nan 8.270 nan 0.000 0.400 32 c N 1.982 120.556 118.600 -0.043 0.000 2.802 32 c HA 0.813 5.383 4.570 0.000 0.000 0.307 32 c C -0.589 173.306 174.090 -0.326 0.000 1.222 32 c CA -0.623 55.555 56.329 -0.250 0.000 1.580 32 c CB 1.729 43.972 42.510 -0.444 0.000 2.119 32 c HN 0.655 nan 8.230 nan 0.000 0.479 33 V N 1.931 121.602 119.914 -0.405 0.000 2.513 33 V HA 0.479 4.599 4.120 0.000 0.000 0.299 33 V C -1.277 174.518 176.094 -0.499 0.000 1.035 33 V CA -0.448 61.693 62.300 -0.266 0.000 0.889 33 V CB 1.352 33.082 31.823 -0.155 0.000 0.988 33 V HN 0.812 nan 8.190 nan 0.000 0.440 34 Y N 2.690 122.919 120.300 -0.119 0.000 2.328 34 Y HA 0.533 5.084 4.550 0.000 0.000 0.336 34 Y C 0.069 175.960 175.900 -0.016 0.000 0.960 34 Y CA -0.934 57.056 58.100 -0.184 0.000 1.134 34 Y CB 1.845 39.972 38.460 -0.555 0.000 1.166 34 Y HN 0.340 nan 8.280 nan 0.000 0.464 35 V N 4.436 124.454 119.914 0.173 0.000 2.455 35 V HA 0.058 4.178 4.120 0.000 0.000 0.273 35 V C 0.151 176.384 176.094 0.230 0.000 1.045 35 V CA -0.000 62.422 62.300 0.203 0.000 0.976 35 V CB 0.972 32.867 31.823 0.119 0.000 0.993 35 V HN 0.865 nan 8.190 nan 0.000 0.475 36 D N 3.219 123.784 120.400 0.275 0.000 2.259 36 D HA 0.104 4.744 4.640 0.000 0.000 0.216 36 D C 0.777 177.172 176.300 0.158 0.000 0.961 36 D CA 0.781 54.917 54.000 0.226 0.000 0.878 36 D CB 0.695 41.640 40.800 0.242 0.000 1.009 36 D HN 0.492 nan 8.370 nan 0.000 0.490 37 K N 0.328 120.825 120.400 0.162 0.000 2.589 37 K HA 0.335 4.656 4.320 0.000 0.000 0.253 37 K C -2.195 174.478 176.600 0.123 0.000 0.974 37 K CA -0.558 55.799 56.287 0.117 0.000 0.835 37 K CB 1.547 34.100 32.500 0.088 0.000 1.272 37 K HN -0.108 nan 8.250 nan 0.000 0.444 38 L N 3.389 124.673 121.223 0.102 0.000 2.406 38 L HA 0.623 4.963 4.340 0.000 0.000 0.272 38 L C -1.280 175.639 176.870 0.082 0.000 0.980 38 L CA 0.165 55.066 54.840 0.100 0.000 0.831 38 L CB 1.795 43.923 42.059 0.115 0.000 1.253 38 L HN 0.784 nan 8.230 nan 0.000 0.406 39 S N 1.271 117.009 115.700 0.064 0.000 2.776 39 S HA 0.437 4.907 4.470 0.000 0.000 0.292 39 S C 0.605 175.280 174.600 0.126 0.000 1.187 39 S CA 0.026 58.273 58.200 0.078 0.000 0.834 39 S CB 0.965 64.195 63.200 0.049 0.000 1.199 39 S HN 0.787 nan 8.310 nan 0.000 0.514 40 S N 0.194 115.986 115.700 0.152 0.000 2.547 40 S HA 0.031 4.501 4.470 0.000 0.000 0.235 40 S C 1.054 175.821 174.600 0.278 0.000 0.980 40 S CA 0.944 59.291 58.200 0.245 0.000 0.941 40 S CB -0.697 62.599 63.200 0.160 0.000 0.763 40 S HN 0.608 nan 8.310 nan 0.000 0.532 41 S N 0.467 116.224 115.700 0.095 0.000 2.540 41 S HA 0.610 5.080 4.470 0.000 0.000 0.218 41 S C 0.686 175.139 174.600 -0.246 0.000 0.977 41 S CA 0.033 58.249 58.200 0.027 0.000 0.918 41 S CB 0.709 63.919 63.200 0.016 0.000 0.806 41 S HN 0.958 nan 8.310 nan 0.000 0.496 42 G N 0.418 108.832 108.800 -0.643 0.000 2.339 42 G HA2 0.504 4.465 3.960 0.000 0.000 0.302 42 G HA3 0.504 4.465 3.960 0.000 0.000 0.302 42 G C -1.961 172.665 174.900 -0.457 0.000 1.425 42 G CA -0.258 44.322 45.100 -0.867 0.000 0.899 42 G HN 0.382 nan 8.290 nan 0.000 0.619 43 A N -0.540 122.207 122.820 -0.121 0.000 2.386 43 A HA 0.937 5.258 4.320 0.000 0.000 0.311 43 A C -0.182 177.608 177.584 0.343 0.000 1.068 43 A CA 0.083 52.247 52.037 0.212 0.000 0.743 43 A CB 1.976 21.233 19.000 0.430 0.000 1.258 43 A HN 2.020 nan 8.150 nan 0.000 0.429 44 S N 3.094 118.993 115.700 0.333 0.000 2.594 44 S HA 0.852 5.322 4.470 0.000 0.000 0.296 44 S C -1.159 173.682 174.600 0.401 0.000 1.124 44 S CA -0.438 57.922 58.200 0.267 0.000 1.011 44 S CB 0.526 63.814 63.200 0.148 0.000 1.016 44 S HN 1.275 nan 8.310 nan 0.000 0.485 45 W N 4.658 126.046 121.300 0.145 0.000 3.005 45 W HA 0.556 5.216 4.660 0.000 0.000 0.343 45 W C -1.603 175.054 176.519 0.230 0.000 1.243 45 W CA -0.785 56.661 57.345 0.169 0.000 1.186 45 W CB 0.259 29.780 29.460 0.102 0.000 1.453 45 W HN 0.838 nan 8.180 nan 0.000 0.575 46 H N -0.793 118.490 119.070 0.354 0.000 3.008 46 H HA 0.695 5.251 4.556 0.000 0.000 0.354 46 H C -1.878 173.756 175.328 0.510 0.000 1.252 46 H CA -0.609 55.552 56.048 0.188 0.000 1.117 46 H CB 2.047 31.855 29.762 0.076 0.000 1.857 46 H HN 0.468 nan 8.280 nan 0.000 0.547 47 T N 0.097 114.959 114.554 0.512 0.000 2.952 47 T HA 0.294 4.644 4.350 0.000 0.000 0.305 47 T C -1.357 173.652 174.700 0.514 0.000 1.064 47 T CA -0.675 61.726 62.100 0.502 0.000 1.008 47 T CB 1.920 71.123 68.868 0.559 0.000 1.078 47 T HN 0.740 nan 8.240 nan 0.000 0.459 48 E N 4.692 125.161 120.200 0.449 0.000 2.187 48 E HA 0.645 4.995 4.350 0.000 0.000 0.268 48 E C -1.023 175.750 176.600 0.289 0.000 0.896 48 E CA -0.852 55.726 56.400 0.297 0.000 0.766 48 E CB 1.013 30.866 29.700 0.255 0.000 1.142 48 E HN 0.658 nan 8.360 nan 0.000 0.408 49 W N 2.104 123.430 121.300 0.044 0.000 3.118 49 W HA 0.605 5.265 4.660 0.000 0.000 0.328 49 W C -1.836 174.593 176.519 -0.151 0.000 1.239 49 W CA -0.982 56.318 57.345 -0.075 0.000 1.176 49 W CB 1.100 30.601 29.460 0.068 0.000 1.433 49 W HN 0.341 nan 8.180 nan 0.000 0.562 50 T N 1.680 116.173 114.554 -0.102 0.000 3.109 50 T HA 0.410 4.760 4.350 0.000 0.000 0.311 50 T C -1.860 172.640 174.700 -0.333 0.000 1.011 50 T CA -0.101 61.910 62.100 -0.149 0.000 1.026 50 T CB 1.169 69.912 68.868 -0.209 0.000 1.047 50 T HN 0.430 nan 8.240 nan 0.000 0.448 51 W N 1.350 122.826 121.300 0.293 0.000 3.022 51 W HA 0.661 5.321 4.660 0.000 0.000 0.335 51 W C -0.159 176.432 176.519 0.120 0.000 1.133 51 W CA -0.620 56.824 57.345 0.164 0.000 1.219 51 W CB 2.150 31.681 29.460 0.119 0.000 1.409 51 W HN 0.504 nan 8.180 nan 0.000 0.507 52 S N 1.263 117.165 115.700 0.335 0.000 2.570 52 S HA 0.876 5.346 4.470 0.000 0.000 0.286 52 S C -0.108 174.596 174.600 0.173 0.000 1.099 52 S CA -0.163 58.158 58.200 0.202 0.000 0.913 52 S CB 1.767 65.039 63.200 0.120 0.000 1.085 52 S HN 1.118 nan 8.310 nan 0.000 0.480 53 G N 0.265 109.137 108.800 0.120 0.000 2.781 53 G HA2 0.374 4.334 3.960 0.000 0.000 0.683 53 G HA3 0.374 4.334 3.960 0.000 0.000 0.683 53 G C 0.528 175.465 174.900 0.062 0.000 1.390 53 G CA -0.077 45.073 45.100 0.084 0.000 0.850 53 G HN 2.092 nan 8.290 nan 0.000 0.557 54 G N -0.356 108.466 108.800 0.038 0.000 2.371 54 G HA2 0.010 3.971 3.960 0.000 0.000 0.299 54 G HA3 0.010 3.971 3.960 0.000 0.000 0.299 54 G C 0.394 175.316 174.900 0.036 0.000 1.014 54 G CA 1.407 46.517 45.100 0.015 0.000 1.097 54 G HN 1.355 nan 8.290 nan 0.000 0.512 55 E N -0.051 120.182 120.200 0.054 0.000 2.452 55 E HA 0.332 4.682 4.350 0.000 0.000 0.261 55 E C 1.576 178.221 176.600 0.075 0.000 0.987 55 E CA 1.497 57.939 56.400 0.070 0.000 0.926 55 E CB 0.216 29.946 29.700 0.050 0.000 0.934 55 E HN 1.549 nan 8.360 nan 0.000 0.452 56 G N 3.307 112.173 108.800 0.110 0.000 2.205 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 56 G C 0.354 175.420 174.900 0.278 0.000 0.980 56 G CA 0.734 45.905 45.100 0.118 0.000 0.632 56 G HN 0.779 nan 8.290 nan 0.000 0.533 57 T N -1.866 112.817 114.554 0.215 0.000 2.797 57 T HA 0.661 5.011 4.350 0.000 0.000 0.279 57 T C 0.202 174.744 174.700 -0.264 0.000 0.991 57 T CA -0.046 62.072 62.100 0.030 0.000 0.979 57 T CB 2.390 71.211 68.868 -0.079 0.000 0.943 57 T HN 1.503 nan 8.240 nan 0.000 0.444 58 V N 4.247 123.794 119.914 -0.613 0.000 2.572 58 V HA 0.301 4.421 4.120 0.000 0.000 0.291 58 V C 0.687 176.083 176.094 -1.162 0.000 1.039 58 V CA -0.115 61.491 62.300 -1.157 0.000 1.055 58 V CB 0.410 31.631 31.823 -1.004 0.000 0.969 58 V HN 0.922 nan 8.190 nan 0.000 0.482 59 K N 4.337 124.009 120.400 -1.213 0.000 2.242 59 K HA 0.215 4.535 4.320 0.000 0.000 0.200 59 K C 0.607 176.402 176.600 -1.342 0.000 1.050 59 K CA 1.064 56.509 56.287 -1.403 0.000 0.981 59 K CB 0.144 31.455 32.500 -1.981 0.000 0.795 59 K HN 0.924 nan 8.250 nan 0.000 0.477 60 S N -1.074 113.976 115.700 -1.084 0.000 2.615 60 S HA 0.457 4.927 4.470 0.000 0.000 0.269 60 S C -1.690 172.713 174.600 -0.328 0.000 1.161 60 S CA -0.888 56.915 58.200 -0.661 0.000 0.817 60 S CB 1.313 64.230 63.200 -0.471 0.000 1.131 60 S HN 0.132 nan 8.310 nan 0.000 0.467 61 Y N 2.046 122.219 120.300 -0.211 0.000 2.516 61 Y HA 0.469 5.019 4.550 0.000 0.000 0.329 61 Y C -0.144 175.681 175.900 -0.126 0.000 1.095 61 Y CA -0.580 57.422 58.100 -0.164 0.000 1.213 61 Y CB 0.572 39.027 38.460 -0.007 0.000 1.109 61 Y HN 1.031 nan 8.280 nan 0.000 0.630 62 S N 2.418 117.923 115.700 -0.325 0.000 2.562 62 S HA 0.573 5.043 4.470 0.000 0.000 0.281 62 S C -0.127 174.108 174.600 -0.608 0.000 1.333 62 S CA 0.158 58.147 58.200 -0.351 0.000 1.052 62 S CB 0.981 64.114 63.200 -0.113 0.000 0.884 62 S HN 0.819 nan 8.310 nan 0.000 0.506 63 N N -0.251 117.972 118.700 -0.794 0.000 3.116 63 N HA 0.545 5.285 4.740 0.000 0.000 0.244 63 N C -1.787 173.198 175.510 -0.875 0.000 1.485 63 N CA -0.798 51.769 53.050 -0.804 0.000 0.884 63 N CB 1.015 38.972 38.487 -0.884 0.000 1.415 63 N HN 0.690 nan 8.380 nan 0.000 0.524 64 S N -1.475 113.868 115.700 -0.596 0.000 2.513 64 S HA 0.926 5.396 4.470 0.000 0.000 0.299 64 S C -0.122 174.258 174.600 -0.366 0.000 1.087 64 S CA -0.495 57.422 58.200 -0.470 0.000 1.012 64 S CB 1.311 64.391 63.200 -0.200 0.000 1.044 64 S HN 0.976 nan 8.310 nan 0.000 0.485 65 G N -0.249 108.563 108.800 0.020 0.000 2.730 65 G HA2 0.743 4.703 3.960 0.000 0.000 0.289 65 G HA3 0.743 4.703 3.960 0.000 0.000 0.289 65 G C -1.661 173.531 174.900 0.486 0.000 1.341 65 G CA -0.980 44.275 45.100 0.259 0.000 0.932 65 G HN 1.119 nan 8.290 nan 0.000 0.481 66 V N -0.733 119.446 119.914 0.442 0.000 2.841 66 V HA 0.750 4.870 4.120 0.000 0.000 0.310 66 V C -0.246 175.991 176.094 0.238 0.000 1.090 66 V CA -0.443 61.985 62.300 0.214 0.000 0.930 66 V CB 2.127 33.992 31.823 0.070 0.000 1.014 66 V HN 0.987 nan 8.190 nan 0.000 0.425 67 T N 6.103 120.704 114.554 0.078 0.000 2.909 67 T HA 0.825 5.175 4.350 0.000 0.000 0.286 67 T C -0.868 173.869 174.700 0.063 0.000 1.002 67 T CA -0.082 61.997 62.100 -0.036 0.000 1.074 67 T CB 0.581 69.410 68.868 -0.065 0.000 0.984 67 T HN 0.972 nan 8.240 nan 0.000 0.495 68 F N 0.899 120.862 119.950 0.022 0.000 2.773 68 F HA 0.513 5.040 4.527 0.000 0.000 0.314 68 F C -0.874 174.947 175.800 0.035 0.000 1.160 68 F CA -1.561 56.451 58.000 0.020 0.000 0.920 68 F CB 0.553 39.570 39.000 0.028 0.000 1.323 68 F HN 0.278 nan 8.300 nan 0.000 0.457 69 N N 2.211 121.068 118.700 0.263 0.000 2.416 69 N HA 0.130 4.870 4.740 0.000 0.000 0.265 69 N C -0.795 174.904 175.510 0.314 0.000 1.195 69 N CA -0.228 52.925 53.050 0.172 0.000 0.943 69 N CB 0.924 39.495 38.487 0.140 0.000 1.115 69 N HN 0.544 nan 8.380 nan 0.000 0.481 70 K N 2.514 123.018 120.400 0.174 0.000 2.448 70 K HA 0.056 4.376 4.320 0.000 0.000 0.278 70 K C 0.484 177.270 176.600 0.311 0.000 1.009 70 K CA 0.269 56.730 56.287 0.289 0.000 0.995 70 K CB 0.506 33.081 32.500 0.125 0.000 0.917 70 K HN 0.572 nan 8.250 nan 0.000 0.481 71 K N 0.992 121.605 120.400 0.354 0.000 2.548 71 K HA 0.312 4.632 4.320 0.000 0.000 0.282 71 K C -1.265 175.396 176.600 0.102 0.000 1.006 71 K CA -1.158 55.290 56.287 0.268 0.000 0.892 71 K CB 0.563 33.148 32.500 0.141 0.000 1.499 71 K HN 0.064 nan 8.250 nan 0.000 0.433 72 L N 1.978 123.110 121.223 -0.152 0.000 2.490 72 L HA -0.014 4.326 4.340 0.000 0.000 0.274 72 L C 1.457 178.203 176.870 -0.208 0.000 1.201 72 L CA 0.383 55.002 54.840 -0.369 0.000 0.869 72 L CB 1.047 42.879 42.059 -0.379 0.000 1.123 72 L HN 0.696 nan 8.230 nan 0.000 0.484 73 V N 2.195 121.970 119.914 -0.231 0.000 2.392 73 V HA -0.274 3.846 4.120 0.000 0.000 0.249 73 V C 2.141 178.119 176.094 -0.193 0.000 1.059 73 V CA 1.952 64.078 62.300 -0.290 0.000 1.051 73 V CB -0.709 30.887 31.823 -0.377 0.000 0.658 73 V HN 1.069 nan 8.190 nan 0.000 0.455 74 S N -0.367 115.248 115.700 -0.142 0.000 2.469 74 S HA -0.176 4.294 4.470 0.000 0.000 0.238 74 S C 1.296 175.846 174.600 -0.083 0.000 0.998 74 S CA 1.417 59.560 58.200 -0.095 0.000 0.957 74 S CB -0.331 62.817 63.200 -0.087 0.000 0.764 74 S HN 0.607 nan 8.310 nan 0.000 0.514 75 D N 0.907 121.250 120.400 -0.095 0.000 2.349 75 D HA 0.247 4.887 4.640 0.000 0.000 0.214 75 D C -0.145 176.123 176.300 -0.053 0.000 1.063 75 D CA 0.007 53.969 54.000 -0.062 0.000 0.847 75 D CB 0.399 41.168 40.800 -0.052 0.000 0.933 75 D HN 0.250 nan 8.370 nan 0.000 0.513 76 V N 1.282 121.151 119.914 -0.076 0.000 2.508 76 V HA 0.041 4.161 4.120 0.000 0.000 0.281 76 V C 1.601 177.666 176.094 -0.048 0.000 1.041 76 V CA 0.205 62.463 62.300 -0.070 0.000 1.016 76 V CB 1.590 33.346 31.823 -0.111 0.000 0.984 76 V HN 0.041 nan 8.190 nan 0.000 0.478 77 S N 3.470 119.148 115.700 -0.036 0.000 2.371 77 S HA 0.059 4.529 4.470 0.000 0.000 0.221 77 S C 0.715 175.299 174.600 -0.026 0.000 1.036 77 S CA 0.785 58.969 58.200 -0.027 0.000 0.965 77 S CB 0.139 63.327 63.200 -0.021 0.000 0.845 77 S HN 1.118 nan 8.310 nan 0.000 0.475 78 S N -0.727 114.954 115.700 -0.031 0.000 2.578 78 S HA 0.560 5.030 4.470 0.000 0.000 0.272 78 S C -1.289 173.287 174.600 -0.040 0.000 1.145 78 S CA -0.951 57.231 58.200 -0.029 0.000 0.835 78 S CB 0.837 64.019 63.200 -0.030 0.000 1.104 78 S HN 0.237 nan 8.310 nan 0.000 0.458 79 I N 2.040 122.590 120.570 -0.033 0.000 2.782 79 I HA 0.333 4.503 4.170 0.000 0.000 0.279 79 I C -2.618 173.471 176.117 -0.047 0.000 1.247 79 I CA -1.927 59.344 61.300 -0.048 0.000 1.062 79 I CB 1.862 39.849 38.000 -0.022 0.000 1.421 79 I HN 0.426 nan 8.210 nan 0.000 0.558 80 P HA 0.147 nan 4.420 nan 0.000 0.276 80 P C -0.259 176.997 177.300 -0.074 0.000 1.230 80 P CA 0.260 63.323 63.100 -0.061 0.000 0.776 80 P CB 2.006 33.673 31.700 -0.055 0.000 0.888 81 T N 0.733 115.242 114.554 -0.075 0.000 2.853 81 T HA 0.593 4.943 4.350 0.000 0.000 0.311 81 T C -1.387 173.284 174.700 -0.047 0.000 1.307 81 T CA -0.375 61.683 62.100 -0.071 0.000 1.019 81 T CB 1.016 69.905 68.868 0.035 0.000 1.264 81 T HN 0.533 nan 8.240 nan 0.000 0.497 82 S N 1.425 117.099 115.700 -0.044 0.000 2.550 82 S HA 0.872 5.342 4.470 0.000 0.000 0.270 82 S C -1.442 173.214 174.600 0.093 0.000 1.145 82 S CA -0.690 57.520 58.200 0.017 0.000 0.852 82 S CB 1.593 64.774 63.200 -0.032 0.000 1.119 82 S HN 1.203 nan 8.310 nan 0.000 0.465 83 V N 0.628 120.657 119.914 0.192 0.000 3.167 83 V HA 0.738 4.858 4.120 0.000 0.000 0.293 83 V C -2.049 174.183 176.094 0.229 0.000 1.379 83 V CA -0.355 62.082 62.300 0.228 0.000 1.019 83 V CB 2.062 33.994 31.823 0.181 0.000 1.115 83 V HN 1.184 nan 8.190 nan 0.000 0.442 84 E N 6.104 126.415 120.200 0.185 0.000 2.260 84 E HA 0.578 4.928 4.350 0.000 0.000 0.266 84 E C -1.634 175.032 176.600 0.109 0.000 0.887 84 E CA -0.660 55.790 56.400 0.084 0.000 0.777 84 E CB 1.399 31.108 29.700 0.014 0.000 1.205 84 E HN 0.742 nan 8.360 nan 0.000 0.414 85 W N 3.294 124.606 121.300 0.019 0.000 3.047 85 W HA 0.648 5.308 4.660 0.000 0.000 0.341 85 W C -1.662 174.826 176.519 -0.051 0.000 1.225 85 W CA -1.042 56.244 57.345 -0.099 0.000 1.150 85 W CB 0.672 30.110 29.460 -0.036 0.000 1.470 85 W HN 0.480 nan 8.180 nan 0.000 0.578 86 K N 1.006 121.465 120.400 0.098 0.000 2.527 86 K HA 0.528 4.848 4.320 0.000 0.000 0.260 86 K C -1.601 175.199 176.600 0.333 0.000 0.937 86 K CA -0.923 55.395 56.287 0.051 0.000 0.826 86 K CB 2.625 35.075 32.500 -0.084 0.000 1.359 86 K HN 0.305 nan 8.250 nan 0.000 0.434 87 Q N 1.697 121.738 119.800 0.402 0.000 2.333 87 Q HA 0.267 4.607 4.340 0.000 0.000 0.268 87 Q C -1.726 174.336 176.000 0.105 0.000 1.007 87 Q CA -0.311 55.712 55.803 0.366 0.000 0.810 87 Q CB 1.812 30.814 28.738 0.440 0.000 1.264 87 Q HN 0.626 nan 8.270 nan 0.000 0.452 88 D N 4.131 124.555 120.400 0.040 0.000 2.427 88 D HA 0.362 5.002 4.640 0.000 0.000 0.226 88 D C -1.238 175.003 176.300 -0.100 0.000 1.076 88 D CA 0.263 54.241 54.000 -0.036 0.000 0.849 88 D CB 0.238 41.012 40.800 -0.043 0.000 1.052 88 D HN 0.661 nan 8.370 nan 0.000 0.515 89 N N 2.713 121.344 118.700 -0.115 0.000 3.433 89 N HA -0.164 4.576 4.740 0.000 0.000 0.258 89 N C -0.060 175.325 175.510 -0.209 0.000 1.729 89 N CA 0.878 53.839 53.050 -0.149 0.000 1.869 89 N CB -1.049 37.325 38.487 -0.189 0.000 0.789 89 N HN 0.339 nan 8.380 nan 0.000 0.499 90 T N -0.420 114.023 114.554 -0.185 0.000 3.086 90 T HA 0.134 4.484 4.350 0.000 0.000 0.250 90 T C 0.830 175.476 174.700 -0.090 0.000 1.074 90 T CA 0.372 62.308 62.100 -0.274 0.000 0.988 90 T CB -0.322 68.465 68.868 -0.135 0.000 0.988 90 T HN 0.554 nan 8.240 nan 0.000 0.530 91 N N 1.761 120.425 118.700 -0.061 0.000 3.243 91 N HA 0.282 5.022 4.740 0.000 0.000 0.310 91 N C -0.167 175.349 175.510 0.010 0.000 1.313 91 N CA -0.341 52.706 53.050 -0.005 0.000 1.204 91 N CB 0.080 38.557 38.487 -0.016 0.000 1.483 91 N HN 0.457 nan 8.380 nan 0.000 0.553 92 V N -1.361 118.588 119.914 0.058 0.000 3.181 92 V HA 0.534 4.655 4.120 0.000 0.000 0.308 92 V C -1.000 175.235 176.094 0.234 0.000 1.214 92 V CA -1.260 61.133 62.300 0.156 0.000 1.053 92 V CB 1.851 33.789 31.823 0.191 0.000 1.069 92 V HN 0.166 nan 8.190 nan 0.000 0.441 93 N N 1.163 120.036 118.700 0.289 0.000 2.501 93 N HA 0.839 5.579 4.740 0.000 0.000 0.245 93 N C -0.463 175.238 175.510 0.318 0.000 0.974 93 N CA 0.230 53.392 53.050 0.187 0.000 0.941 93 N CB 1.599 40.132 38.487 0.077 0.000 1.122 93 N HN 1.274 nan 8.380 nan 0.000 0.507 94 A N 1.973 124.960 122.820 0.278 0.000 2.544 94 A HA 0.546 4.866 4.320 0.000 0.000 0.291 94 A C -2.004 175.644 177.584 0.107 0.000 1.055 94 A CA -0.917 51.299 52.037 0.297 0.000 0.651 94 A CB 1.164 20.353 19.000 0.316 0.000 1.296 94 A HN 0.656 nan 8.150 nan 0.000 0.431 95 D N -1.169 119.149 120.400 -0.136 0.000 2.552 95 D HA 0.603 5.243 4.640 0.000 0.000 0.239 95 D C -1.269 174.690 176.300 -0.569 0.000 1.139 95 D CA -0.618 53.106 54.000 -0.459 0.000 0.914 95 D CB 1.747 41.876 40.800 -1.117 0.000 1.461 95 D HN 0.530 nan 8.370 nan 0.000 0.462 96 V N 0.078 119.616 119.914 -0.628 0.000 2.378 96 V HA 0.880 5.000 4.120 0.000 0.000 0.288 96 V C -0.322 175.403 176.094 -0.616 0.000 1.016 96 V CA -0.248 61.584 62.300 -0.780 0.000 0.840 96 V CB 0.410 31.655 31.823 -0.963 0.000 0.994 96 V HN 1.032 nan 8.190 nan 0.000 0.431 97 A N 4.072 126.500 122.820 -0.654 0.000 2.612 97 A HA 0.816 5.136 4.320 0.000 0.000 0.293 97 A C -1.858 175.616 177.584 -0.184 0.000 1.075 97 A CA -0.571 51.267 52.037 -0.330 0.000 0.680 97 A CB 1.159 19.864 19.000 -0.491 0.000 1.279 97 A HN 0.573 nan 8.150 nan 0.000 0.411 98 Y N 0.607 120.966 120.300 0.098 0.000 2.301 98 Y HA 0.514 5.064 4.550 0.000 0.000 0.325 98 Y C 0.072 175.982 175.900 0.017 0.000 1.203 98 Y CA 0.635 58.861 58.100 0.210 0.000 1.255 98 Y CB 1.367 39.941 38.460 0.189 0.000 1.232 98 Y HN 0.657 nan 8.280 nan 0.000 0.501 99 D N 2.590 123.091 120.400 0.168 0.000 2.788 99 D HA 0.463 5.103 4.640 0.000 0.000 0.247 99 D C -1.831 174.382 176.300 -0.145 0.000 1.236 99 D CA -0.377 53.554 54.000 -0.116 0.000 0.898 99 D CB 1.091 41.739 40.800 -0.253 0.000 1.401 99 D HN 0.298 nan 8.370 nan 0.000 0.549 100 L N 3.420 124.490 121.223 -0.255 0.000 2.381 100 L HA 0.619 4.959 4.340 0.000 0.000 0.268 100 L C -0.754 175.980 176.870 -0.227 0.000 0.997 100 L CA -0.575 54.207 54.840 -0.097 0.000 0.818 100 L CB 1.668 43.789 42.059 0.104 0.000 1.310 100 L HN 0.289 nan 8.230 nan 0.000 0.416 101 F N -0.072 120.037 119.950 0.265 0.000 2.546 101 F HA 0.790 5.317 4.527 0.000 0.000 0.320 101 F C 0.314 176.278 175.800 0.273 0.000 1.076 101 F CA -0.655 57.484 58.000 0.231 0.000 0.928 101 F CB 2.554 41.631 39.000 0.129 0.000 1.189 101 F HN 0.465 nan 8.300 nan 0.000 0.465 102 T N -0.056 114.797 114.554 0.499 0.000 2.906 102 T HA 0.932 5.282 4.350 0.000 0.000 0.295 102 T C -1.088 173.782 174.700 0.283 0.000 1.061 102 T CA -0.827 61.515 62.100 0.403 0.000 1.000 102 T CB 1.959 71.119 68.868 0.487 0.000 1.103 102 T HN 1.010 nan 8.240 nan 0.000 0.486 103 A N 0.552 123.508 122.820 0.227 0.000 2.594 103 A HA 0.874 5.194 4.320 0.000 0.000 0.295 103 A C 0.928 178.663 177.584 0.252 0.000 1.071 103 A CA -0.445 51.671 52.037 0.132 0.000 0.685 103 A CB 0.853 19.791 19.000 -0.104 0.000 1.285 103 A HN 1.591 nan 8.150 nan 0.000 0.405 104 A N 0.684 123.634 122.820 0.217 0.000 2.067 104 A HA 0.038 4.358 4.320 0.000 0.000 0.219 104 A C 0.858 178.604 177.584 0.269 0.000 1.158 104 A CA 1.461 53.645 52.037 0.245 0.000 0.661 104 A CB -0.430 18.665 19.000 0.157 0.000 0.801 104 A HN 0.802 nan 8.150 nan 0.000 0.452 105 N N -0.151 118.653 118.700 0.173 0.000 2.444 105 N HA 0.280 5.020 4.740 0.000 0.000 0.262 105 N C 0.476 175.942 175.510 -0.072 0.000 0.974 105 N CA -0.296 52.778 53.050 0.041 0.000 0.933 105 N CB 1.584 40.112 38.487 0.068 0.000 1.137 105 N HN -0.072 nan 8.380 nan 0.000 0.498 106 V N 3.322 122.980 119.914 -0.426 0.000 3.026 106 V HA -0.111 4.009 4.120 0.000 0.000 0.265 106 V C 0.643 176.628 176.094 -0.182 0.000 1.121 106 V CA 1.573 63.580 62.300 -0.487 0.000 1.142 106 V CB -0.335 30.974 31.823 -0.856 0.000 0.730 106 V HN 0.714 nan 8.190 nan 0.000 0.503 107 D N -1.603 118.726 120.400 -0.118 0.000 2.340 107 D HA 0.059 4.699 4.640 0.000 0.000 0.217 107 D C 0.715 176.999 176.300 -0.026 0.000 1.081 107 D CA -0.066 53.891 54.000 -0.072 0.000 0.842 107 D CB -0.165 40.586 40.800 -0.081 0.000 0.934 107 D HN 0.518 nan 8.370 nan 0.000 0.511 108 H N 1.706 120.733 119.070 -0.070 0.000 2.871 108 H HA 0.197 4.753 4.556 0.000 0.000 0.355 108 H C -0.012 175.275 175.328 -0.069 0.000 1.092 108 H CA -0.081 55.934 56.048 -0.055 0.000 1.420 108 H CB 0.854 30.604 29.762 -0.020 0.000 1.400 108 H HN -0.045 nan 8.280 nan 0.000 0.604 109 A N 3.180 125.935 122.820 -0.109 0.000 2.531 109 A HA 0.027 4.347 4.320 0.000 0.000 0.236 109 A C 1.515 179.174 177.584 0.125 0.000 1.062 109 A CA 0.357 52.374 52.037 -0.034 0.000 0.760 109 A CB -0.209 18.691 19.000 -0.168 0.000 0.995 109 A HN 0.875 nan 8.150 nan 0.000 0.501 110 T N -0.984 113.578 114.554 0.013 0.000 3.148 110 T HA -0.031 4.320 4.350 0.000 0.000 0.253 110 T C 1.277 175.925 174.700 -0.086 0.000 1.134 110 T CA 0.932 63.045 62.100 0.022 0.000 1.051 110 T CB -0.493 68.402 68.868 0.043 0.000 0.959 110 T HN 0.989 nan 8.240 nan 0.000 0.525 111 S N 0.843 116.422 115.700 -0.203 0.000 2.603 111 S HA 0.313 4.784 4.470 0.000 0.000 0.220 111 S C 0.811 174.948 174.600 -0.773 0.000 0.967 111 S CA -0.057 57.938 58.200 -0.341 0.000 0.920 111 S CB -0.468 62.566 63.200 -0.277 0.000 0.773 111 S HN 0.869 nan 8.310 nan 0.000 0.529 112 S N -1.574 113.562 115.700 -0.941 0.000 2.669 112 S HA 0.795 5.265 4.470 0.000 0.000 0.266 112 S C -0.453 173.690 174.600 -0.761 0.000 1.149 112 S CA -0.430 57.048 58.200 -1.203 0.000 0.842 112 S CB 0.941 63.846 63.200 -0.491 0.000 1.160 112 S HN 1.099 nan 8.310 nan 0.000 0.487 113 G N -0.422 108.099 108.800 -0.464 0.000 2.548 113 G HA2 0.511 4.471 3.960 0.000 0.000 0.301 113 G HA3 0.511 4.471 3.960 0.000 0.000 0.301 113 G C -0.942 173.868 174.900 -0.151 0.000 1.349 113 G CA -0.350 44.487 45.100 -0.440 0.000 0.792 113 G HN 0.518 nan 8.290 nan 0.000 0.481 114 D N -0.989 119.364 120.400 -0.078 0.000 2.144 114 D HA 0.056 4.696 4.640 0.000 0.000 0.200 114 D C -0.139 176.071 176.300 -0.149 0.000 0.978 114 D CA 1.605 55.566 54.000 -0.065 0.000 0.833 114 D CB 0.106 40.927 40.800 0.035 0.000 0.961 114 D HN 0.270 nan 8.370 nan 0.000 0.470 115 Y N -0.469 119.984 120.300 0.255 0.000 2.499 115 Y HA 0.352 4.902 4.550 0.000 0.000 0.347 115 Y C -0.070 176.084 175.900 0.423 0.000 0.987 115 Y CA -1.018 57.320 58.100 0.395 0.000 1.044 115 Y CB 2.163 40.999 38.460 0.626 0.000 1.245 115 Y HN -0.337 nan 8.280 nan 0.000 0.461 116 E N 2.713 123.224 120.200 0.519 0.000 2.246 116 E HA 0.507 4.857 4.350 0.000 0.000 0.266 116 E C -2.171 174.574 176.600 0.241 0.000 0.880 116 E CA -0.990 55.599 56.400 0.315 0.000 0.762 116 E CB 1.712 31.571 29.700 0.264 0.000 1.180 116 E HN 0.561 nan 8.360 nan 0.000 0.416 117 L N 5.397 126.672 121.223 0.087 0.000 2.305 117 L HA 0.526 4.866 4.340 0.000 0.000 0.284 117 L C -1.408 175.432 176.870 -0.050 0.000 1.013 117 L CA -0.222 54.637 54.840 0.032 0.000 0.819 117 L CB 1.165 43.097 42.059 -0.210 0.000 1.227 117 L HN 0.688 nan 8.230 nan 0.000 0.417 118 M N 6.339 125.968 119.600 0.048 0.000 2.383 118 M HA 0.512 4.992 4.480 0.000 0.000 0.325 118 M C -1.058 175.314 176.300 0.120 0.000 1.092 118 M CA -0.396 54.963 55.300 0.098 0.000 0.961 118 M CB 2.228 34.988 32.600 0.266 0.000 1.672 118 M HN 0.466 nan 8.290 nan 0.000 0.438 119 I N 2.209 122.834 120.570 0.092 0.000 2.437 119 I HA 0.255 4.425 4.170 0.000 0.000 0.279 119 I C -1.417 174.880 176.117 0.300 0.000 1.028 119 I CA -0.456 60.813 61.300 -0.051 0.000 1.142 119 I CB 0.946 38.635 38.000 -0.517 0.000 1.266 119 I HN 0.605 nan 8.210 nan 0.000 0.461 120 W N 6.918 128.242 121.300 0.040 0.000 2.387 120 W HA 0.333 4.993 4.660 0.000 0.000 0.310 120 W C 0.828 177.468 176.519 0.202 0.000 1.181 120 W CA -0.637 56.749 57.345 0.068 0.000 1.333 120 W CB 0.411 29.872 29.460 0.003 0.000 1.286 120 W HN 0.472 nan 8.180 nan 0.000 0.455 121 L N 2.957 124.382 121.223 0.337 0.000 2.509 121 L HA 0.335 4.675 4.340 0.000 0.000 0.222 121 L C 0.995 178.076 176.870 0.351 0.000 1.123 121 L CA 0.341 55.420 54.840 0.398 0.000 0.856 121 L CB -0.421 41.937 42.059 0.499 0.000 0.985 121 L HN 0.420 nan 8.230 nan 0.000 0.456 122 A N 0.159 123.067 122.820 0.146 0.000 2.594 122 A HA 0.648 4.968 4.320 0.000 0.000 0.296 122 A C -1.186 176.279 177.584 -0.200 0.000 1.061 122 A CA -0.589 51.441 52.037 -0.013 0.000 0.689 122 A CB 1.645 20.666 19.000 0.035 0.000 1.280 122 A HN 0.053 nan 8.150 nan 0.000 0.406 123 R N 1.336 121.650 120.500 -0.309 0.000 2.575 123 R HA 0.648 4.988 4.340 0.000 0.000 0.293 123 R C -2.099 173.963 176.300 -0.397 0.000 0.983 123 R CA -0.338 55.645 56.100 -0.195 0.000 0.887 123 R CB 1.255 31.616 30.300 0.102 0.000 1.184 123 R HN 0.720 nan 8.270 nan 0.000 0.445 124 Y N 1.923 122.268 120.300 0.076 0.000 2.446 124 Y HA 0.567 5.117 4.550 0.000 0.000 0.345 124 Y C 0.970 176.896 175.900 0.044 0.000 0.984 124 Y CA 0.437 58.586 58.100 0.083 0.000 1.058 124 Y CB 2.237 40.767 38.460 0.116 0.000 1.220 124 Y HN 0.997 nan 8.280 nan 0.000 0.455 125 G N 2.361 111.288 108.800 0.213 0.000 2.553 125 G HA2 -0.344 3.616 3.960 0.000 0.000 0.242 125 G HA3 -0.344 3.616 3.960 0.000 0.000 0.242 125 G C 0.091 175.014 174.900 0.039 0.000 1.277 125 G CA 0.176 45.340 45.100 0.107 0.000 0.910 125 G HN 1.053 nan 8.290 nan 0.000 0.576 126 N N 0.449 119.143 118.700 -0.010 0.000 2.276 126 N HA 0.295 5.036 4.740 0.000 0.000 0.212 126 N C 1.061 176.510 175.510 -0.102 0.000 1.127 126 N CA 0.607 53.635 53.050 -0.037 0.000 0.834 126 N CB -0.279 38.193 38.487 -0.025 0.000 1.014 126 N HN 1.193 nan 8.380 nan 0.000 0.491 127 I N -1.750 118.720 120.570 -0.168 0.000 2.764 127 I HA 0.338 4.508 4.170 0.000 0.000 0.294 127 I C -0.145 175.895 176.117 -0.128 0.000 1.045 127 I CA -0.896 60.243 61.300 -0.269 0.000 1.340 127 I CB 1.019 38.680 38.000 -0.566 0.000 1.436 127 I HN 0.223 nan 8.210 nan 0.000 0.567 128 Q N 3.006 122.714 119.800 -0.153 0.000 2.511 128 Q HA 0.672 5.012 4.340 0.000 0.000 0.289 128 Q C -3.006 172.727 176.000 -0.445 0.000 1.021 128 Q CA -1.887 53.700 55.803 -0.359 0.000 0.785 128 Q CB 1.336 29.845 28.738 -0.381 0.000 1.472 128 Q HN 0.425 nan 8.270 nan 0.000 0.411 129 P HA 0.120 nan 4.420 nan 0.000 0.271 129 P C -0.483 176.613 177.300 -0.339 0.000 1.244 129 P CA -0.439 62.146 63.100 -0.859 0.000 0.793 129 P CB 0.386 31.216 31.700 -1.450 0.000 0.984 130 I N 0.308 120.800 120.570 -0.130 0.000 2.588 130 I HA 0.281 4.451 4.170 0.000 0.000 0.283 130 I C 1.515 177.645 176.117 0.021 0.000 1.119 130 I CA 1.029 62.309 61.300 -0.033 0.000 1.419 130 I CB -0.636 37.340 38.000 -0.040 0.000 1.394 130 I HN 0.765 nan 8.210 nan 0.000 0.562 131 G N 7.002 115.829 108.800 0.045 0.000 2.496 131 G HA2 -0.190 3.770 3.960 0.000 0.000 0.243 131 G HA3 -0.190 3.770 3.960 0.000 0.000 0.243 131 G C -0.325 174.697 174.900 0.204 0.000 1.176 131 G CA 0.163 45.298 45.100 0.058 0.000 0.940 131 G HN 0.888 nan 8.290 nan 0.000 0.573 132 K N -0.475 119.990 120.400 0.108 0.000 2.533 132 K HA 0.703 5.024 4.320 0.000 0.000 0.272 132 K C -0.457 175.807 176.600 -0.561 0.000 0.985 132 K CA -0.796 55.382 56.287 -0.181 0.000 0.876 132 K CB 1.805 34.216 32.500 -0.149 0.000 1.452 132 K HN 0.787 nan 8.250 nan 0.000 0.439 133 Q N 1.837 120.914 119.800 -1.205 0.000 2.304 133 Q HA 0.189 4.529 4.340 0.000 0.000 0.260 133 Q C 0.324 176.042 176.000 -0.471 0.000 0.965 133 Q CA -0.242 54.872 55.803 -1.147 0.000 0.898 133 Q CB 0.545 28.537 28.738 -1.243 0.000 1.196 133 Q HN 0.772 nan 8.270 nan 0.000 0.402 134 I N 0.364 120.770 120.570 -0.274 0.000 4.154 134 I HA 0.669 4.839 4.170 0.000 0.000 0.334 134 I C 0.045 176.128 176.117 -0.057 0.000 1.371 134 I CA -0.293 60.942 61.300 -0.109 0.000 1.110 134 I CB 0.728 38.724 38.000 -0.006 0.000 1.085 134 I HN 0.481 nan 8.210 nan 0.000 0.398 135 A N 1.141 123.914 122.820 -0.078 0.000 2.415 135 A HA 0.641 4.961 4.320 0.000 0.000 0.294 135 A C -0.725 176.854 177.584 -0.008 0.000 1.019 135 A CA 0.036 52.071 52.037 -0.005 0.000 0.603 135 A CB 0.454 19.514 19.000 0.099 0.000 1.382 135 A HN 0.283 nan 8.150 nan 0.000 0.483 136 T N -1.491 113.086 114.554 0.038 0.000 2.879 136 T HA 0.901 5.251 4.350 0.000 0.000 0.290 136 T C -0.410 174.337 174.700 0.078 0.000 0.993 136 T CA 0.181 62.317 62.100 0.061 0.000 0.975 136 T CB 1.305 70.201 68.868 0.047 0.000 0.981 136 T HN 2.336 nan 8.240 nan 0.000 0.439 137 A N 2.276 125.152 122.820 0.095 0.000 2.469 137 A HA 0.837 5.158 4.320 0.000 0.000 0.299 137 A C -0.133 177.533 177.584 0.136 0.000 1.098 137 A CA -1.000 51.058 52.037 0.035 0.000 0.737 137 A CB 1.653 20.446 19.000 -0.345 0.000 1.312 137 A HN 0.812 nan 8.150 nan 0.000 0.414 138 T N 1.518 116.124 114.554 0.085 0.000 2.753 138 T HA 0.546 4.896 4.350 0.000 0.000 0.297 138 T C -0.751 173.989 174.700 0.066 0.000 0.981 138 T CA -0.149 62.016 62.100 0.108 0.000 0.956 138 T CB 0.437 69.340 68.868 0.058 0.000 0.936 138 T HN 0.554 nan 8.240 nan 0.000 0.463 139 V N 2.206 122.207 119.914 0.146 0.000 2.577 139 V HA 0.688 4.808 4.120 0.000 0.000 0.303 139 V C 0.915 177.011 176.094 0.003 0.000 1.042 139 V CA -0.660 61.551 62.300 -0.149 0.000 0.872 139 V CB 1.380 32.728 31.823 -0.791 0.000 0.998 139 V HN 1.086 nan 8.190 nan 0.000 0.423 140 G N 3.214 111.966 108.800 -0.080 0.000 2.221 140 G HA2 0.086 4.046 3.960 0.000 0.000 0.265 140 G HA3 0.086 4.046 3.960 0.000 0.000 0.265 140 G C 1.149 176.098 174.900 0.081 0.000 1.041 140 G CA 0.670 45.774 45.100 0.006 0.000 0.807 140 G HN 2.445 nan 8.290 nan 0.000 0.502 141 G N -1.739 107.094 108.800 0.056 0.000 2.162 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 141 G C 0.231 175.158 174.900 0.045 0.000 0.976 141 G CA 1.336 46.463 45.100 0.044 0.000 0.655 141 G HN 1.153 nan 8.290 nan 0.000 0.533 142 K N -0.222 120.227 120.400 0.082 0.000 2.385 142 K HA 0.647 4.967 4.320 0.000 0.000 0.248 142 K C -0.446 176.040 176.600 -0.191 0.000 0.955 142 K CA -0.489 55.747 56.287 -0.084 0.000 0.816 142 K CB 2.087 34.492 32.500 -0.159 0.000 1.250 142 K HN 0.125 nan 8.250 nan 0.000 0.434 143 S N 1.264 116.770 115.700 -0.325 0.000 2.525 143 S HA 0.528 4.998 4.470 0.000 0.000 0.278 143 S C -1.523 172.849 174.600 -0.380 0.000 1.234 143 S CA -0.602 57.479 58.200 -0.199 0.000 1.058 143 S CB 0.231 63.372 63.200 -0.098 0.000 0.983 143 S HN 0.432 nan 8.310 nan 0.000 0.495 144 W N 1.971 123.343 121.300 0.120 0.000 2.915 144 W HA 0.437 5.097 4.660 0.000 0.000 0.337 144 W C -0.398 176.199 176.519 0.131 0.000 1.102 144 W CA -0.872 56.583 57.345 0.184 0.000 1.224 144 W CB 0.897 30.574 29.460 0.363 0.000 1.416 144 W HN 0.529 nan 8.180 nan 0.000 0.503 145 E N 1.244 121.666 120.200 0.369 0.000 2.289 145 E HA 0.352 4.703 4.350 0.000 0.000 0.278 145 E C -0.817 175.925 176.600 0.236 0.000 1.032 145 E CA -0.531 56.021 56.400 0.254 0.000 0.854 145 E CB 1.451 31.371 29.700 0.367 0.000 1.046 145 E HN 0.118 nan 8.360 nan 0.000 0.409 146 V N 4.216 124.146 119.914 0.025 0.000 2.347 146 V HA 0.227 4.347 4.120 0.000 0.000 0.280 146 V C -0.806 175.236 176.094 -0.087 0.000 1.021 146 V CA -0.693 61.518 62.300 -0.148 0.000 0.847 146 V CB 0.057 31.766 31.823 -0.191 0.000 0.990 146 V HN 0.595 nan 8.190 nan 0.000 0.444 147 W N 4.216 125.385 121.300 -0.218 0.000 2.627 147 W HA 0.686 5.346 4.660 0.000 0.000 0.339 147 W C -0.631 175.852 176.519 -0.061 0.000 1.058 147 W CA -0.831 56.429 57.345 -0.141 0.000 1.223 147 W CB 1.307 30.622 29.460 -0.240 0.000 1.389 147 W HN 0.554 nan 8.180 nan 0.000 0.541 148 Y N 1.194 121.504 120.300 0.017 0.000 2.470 148 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 148 Y C -0.221 175.621 175.900 -0.097 0.000 1.021 148 Y CA -0.750 57.252 58.100 -0.162 0.000 1.025 148 Y CB 1.748 40.053 38.460 -0.258 0.000 1.266 148 Y HN 0.582 nan 8.280 nan 0.000 0.448 149 G N 2.020 110.155 108.800 -1.107 0.000 2.623 149 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 149 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 149 G C -1.818 172.610 174.900 -0.787 0.000 1.437 149 G CA -0.550 44.089 45.100 -0.769 0.000 0.798 149 G HN 1.043 nan 8.290 nan 0.000 0.488 150 S N -1.373 114.070 115.700 -0.428 0.000 2.627 150 S HA 0.917 5.387 4.470 0.000 0.000 0.283 150 S C -0.401 174.115 174.600 -0.139 0.000 1.127 150 S CA 0.011 58.050 58.200 -0.268 0.000 0.863 150 S CB 2.025 65.112 63.200 -0.189 0.000 1.121 150 S HN 1.831 nan 8.310 nan 0.000 0.479 151 T N -1.798 112.699 114.554 -0.095 0.000 2.900 151 T HA 0.740 5.090 4.350 0.000 0.000 0.303 151 T C -0.848 173.824 174.700 -0.046 0.000 1.142 151 T CA -0.621 61.446 62.100 -0.055 0.000 1.007 151 T CB 1.665 70.511 68.868 -0.036 0.000 1.156 151 T HN 0.875 nan 8.240 nan 0.000 0.490 152 T N 1.304 115.839 114.554 -0.032 0.000 2.881 152 T HA 0.616 4.967 4.350 0.000 0.000 0.290 152 T C -1.684 173.002 174.700 -0.023 0.000 1.000 152 T CA -0.421 61.662 62.100 -0.029 0.000 0.978 152 T CB 1.297 70.151 68.868 -0.023 0.000 0.997 152 T HN 0.757 nan 8.240 nan 0.000 0.443 153 Q N 2.520 122.303 119.800 -0.028 0.000 2.309 153 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 153 Q C 0.113 176.094 176.000 -0.032 0.000 1.040 153 Q CA -0.660 55.127 55.803 -0.028 0.000 0.834 153 Q CB 1.953 30.670 28.738 -0.035 0.000 1.345 153 Q HN 1.113 nan 8.270 nan 0.000 0.414 154 A N 1.426 124.230 122.820 -0.027 0.000 2.798 154 A HA -0.200 4.121 4.320 0.000 0.000 0.282 154 A C 1.139 178.706 177.584 -0.029 0.000 1.464 154 A CA 1.737 53.756 52.037 -0.030 0.000 0.844 154 A CB -2.204 16.771 19.000 -0.040 0.000 1.006 154 A HN 1.838 nan 8.150 nan 0.000 0.577 155 G N -3.506 105.280 108.800 -0.024 0.000 2.176 155 G HA2 0.231 4.192 3.960 0.000 0.000 0.253 155 G HA3 0.231 4.192 3.960 0.000 0.000 0.253 155 G C 0.601 175.490 174.900 -0.019 0.000 0.979 155 G CA 1.167 46.254 45.100 -0.020 0.000 0.641 155 G HN 2.553 nan 8.290 nan 0.000 0.530 156 A N 0.031 122.838 122.820 -0.022 0.000 2.318 156 A HA 0.762 5.083 4.320 0.000 0.000 0.324 156 A C -0.047 177.522 177.584 -0.025 0.000 1.170 156 A CA 0.127 52.155 52.037 -0.016 0.000 0.810 156 A CB 1.066 20.063 19.000 -0.005 0.000 1.198 156 A HN 0.512 nan 8.150 nan 0.000 0.484 157 E N 1.716 121.898 120.200 -0.030 0.000 2.216 157 E HA 0.386 4.736 4.350 0.000 0.000 0.279 157 E C -0.645 175.911 176.600 -0.072 0.000 0.997 157 E CA -0.359 56.012 56.400 -0.049 0.000 0.817 157 E CB 0.863 30.533 29.700 -0.050 0.000 1.096 157 E HN 0.664 nan 8.360 nan 0.000 0.393 158 Q N 4.191 123.945 119.800 -0.076 0.000 2.327 158 Q HA 0.298 4.638 4.340 0.000 0.000 0.270 158 Q C -1.157 174.782 176.000 -0.102 0.000 1.022 158 Q CA -0.746 55.012 55.803 -0.075 0.000 0.773 158 Q CB 1.117 29.841 28.738 -0.024 0.000 1.251 158 Q HN 0.478 nan 8.270 nan 0.000 0.457 159 R N 2.303 122.712 120.500 -0.152 0.000 2.202 159 R HA 0.350 4.690 4.340 0.000 0.000 0.334 159 R C -0.773 175.546 176.300 0.032 0.000 1.036 159 R CA -0.166 55.862 56.100 -0.120 0.000 0.878 159 R CB 1.338 31.581 30.300 -0.095 0.000 1.067 159 R HN 0.450 nan 8.270 nan 0.000 0.457 160 T N 3.403 117.871 114.554 -0.142 0.000 2.779 160 T HA 0.309 4.659 4.350 0.000 0.000 0.280 160 T C -0.872 173.771 174.700 -0.095 0.000 0.987 160 T CA -0.436 61.652 62.100 -0.019 0.000 0.966 160 T CB 0.568 69.417 68.868 -0.032 0.000 0.933 160 T HN 0.326 nan 8.240 nan 0.000 0.442 161 Y N 1.442 121.867 120.300 0.208 0.000 2.335 161 Y HA 0.479 5.030 4.550 0.000 0.000 0.338 161 Y C 0.567 176.485 175.900 0.029 0.000 0.977 161 Y CA -0.633 57.564 58.100 0.162 0.000 1.114 161 Y CB 1.585 40.180 38.460 0.225 0.000 1.182 161 Y HN 0.536 nan 8.280 nan 0.000 0.463 162 S N 4.254 119.974 115.700 0.034 0.000 2.519 162 S HA 0.532 5.002 4.470 0.000 0.000 0.309 162 S C -1.243 173.229 174.600 -0.214 0.000 1.100 162 S CA -0.717 57.425 58.200 -0.097 0.000 1.059 162 S CB 0.487 63.469 63.200 -0.363 0.000 1.008 162 S HN 0.370 nan 8.310 nan 0.000 0.478 163 F N 2.077 121.963 119.950 -0.107 0.000 2.385 163 F HA 0.500 5.027 4.527 0.000 0.000 0.360 163 F C -0.031 175.843 175.800 0.124 0.000 1.122 163 F CA -0.766 57.225 58.000 -0.016 0.000 1.090 163 F CB 1.193 39.986 39.000 -0.346 0.000 1.150 163 F HN 0.192 nan 8.300 nan 0.000 0.472 164 V N 2.898 123.040 119.914 0.379 0.000 2.448 164 V HA 0.429 4.549 4.120 0.000 0.000 0.295 164 V C -0.140 176.219 176.094 0.442 0.000 1.025 164 V CA -1.037 61.454 62.300 0.318 0.000 0.859 164 V CB 1.661 33.421 31.823 -0.106 0.000 0.988 164 V HN 0.793 nan 8.190 nan 0.000 0.431 165 S N 2.346 118.276 115.700 0.384 0.000 2.592 165 S HA 0.253 4.723 4.470 0.000 0.000 0.271 165 S C 0.897 175.537 174.600 0.067 0.000 1.326 165 S CA -0.206 58.028 58.200 0.055 0.000 1.024 165 S CB 1.508 64.686 63.200 -0.037 0.000 0.921 165 S HN 0.854 nan 8.310 nan 0.000 0.527 166 E N 1.142 121.342 120.200 0.000 0.000 2.107 166 E HA -0.069 4.281 4.350 0.000 0.000 0.191 166 E C 0.400 177.022 176.600 0.038 0.000 0.982 166 E CA 1.051 57.469 56.400 0.029 0.000 0.809 166 E CB 0.096 29.800 29.700 0.007 0.000 0.756 166 E HN 0.826 nan 8.360 nan 0.000 0.459 167 S N -0.170 115.548 115.700 0.030 0.000 2.632 167 S HA 0.532 5.002 4.470 0.000 0.000 0.289 167 S C -2.857 171.797 174.600 0.090 0.000 1.115 167 S CA -1.759 56.473 58.200 0.053 0.000 0.889 167 S CB 1.631 64.857 63.200 0.043 0.000 1.116 167 S HN -0.147 nan 8.310 nan 0.000 0.486 168 P HA 0.249 nan 4.420 nan 0.000 0.262 168 P C -1.027 176.404 177.300 0.218 0.000 1.182 168 P CA 0.221 63.465 63.100 0.240 0.000 0.761 168 P CB 0.066 31.932 31.700 0.277 0.000 0.795 169 I N 3.420 124.200 120.570 0.350 0.000 2.405 169 I HA 0.192 4.362 4.170 0.000 0.000 0.280 169 I C 0.807 177.105 176.117 0.302 0.000 1.027 169 I CA -0.272 61.199 61.300 0.285 0.000 1.161 169 I CB 0.968 39.167 38.000 0.331 0.000 1.300 169 I HN 0.261 nan 8.210 nan 0.000 0.463 170 N N 2.086 120.716 118.700 -0.116 0.000 2.354 170 N HA -0.058 4.682 4.740 0.000 0.000 0.179 170 N C 0.505 175.835 175.510 -0.300 0.000 1.021 170 N CA 0.522 53.166 53.050 -0.677 0.000 0.887 170 N CB 0.293 38.365 38.487 -0.691 0.000 0.974 170 N HN 0.397 nan 8.380 nan 0.000 0.437 171 S N -0.391 115.308 115.700 -0.003 0.000 2.640 171 S HA 0.393 4.863 4.470 0.000 0.000 0.320 171 S C -1.785 172.971 174.600 0.261 0.000 1.097 171 S CA -0.663 57.593 58.200 0.094 0.000 1.092 171 S CB 0.131 63.346 63.200 0.025 0.000 0.988 171 S HN 0.246 nan 8.310 nan 0.000 0.470 172 Y N 3.554 123.970 120.300 0.193 0.000 2.492 172 Y HA 0.693 5.243 4.550 0.000 0.000 0.346 172 Y C -0.709 175.309 175.900 0.196 0.000 0.997 172 Y CA -0.360 57.884 58.100 0.241 0.000 1.025 172 Y CB 1.932 40.627 38.460 0.392 0.000 1.263 172 Y HN 0.700 nan 8.280 nan 0.000 0.454 173 S N 3.200 118.465 115.700 -0.724 0.000 2.550 173 S HA 0.986 5.456 4.470 0.000 0.000 0.270 173 S C -0.759 173.388 174.600 -0.754 0.000 1.145 173 S CA -0.098 57.774 58.200 -0.547 0.000 0.852 173 S CB 1.671 64.742 63.200 -0.215 0.000 1.119 173 S HN 1.696 nan 8.310 nan 0.000 0.465 174 G N 0.573 109.116 108.800 -0.429 0.000 2.320 174 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 174 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 174 G C -2.402 172.439 174.900 -0.100 0.000 1.306 174 G CA -0.557 44.398 45.100 -0.242 0.000 0.836 174 G HN 0.785 nan 8.290 nan 0.000 0.517 175 D N 0.168 120.537 120.400 -0.052 0.000 2.427 175 D HA 0.419 5.059 4.640 0.000 0.000 0.226 175 D C 1.567 177.873 176.300 0.011 0.000 1.076 175 D CA -0.692 53.287 54.000 -0.035 0.000 0.849 175 D CB 0.907 41.677 40.800 -0.050 0.000 1.052 175 D HN 0.293 nan 8.370 nan 0.000 0.515 176 I N 2.951 123.543 120.570 0.037 0.000 2.567 176 I HA -0.233 3.937 4.170 0.000 0.000 0.257 176 I C 1.844 178.021 176.117 0.101 0.000 1.184 176 I CA 0.413 61.770 61.300 0.095 0.000 1.451 176 I CB -0.138 37.816 38.000 -0.076 0.000 1.089 176 I HN 0.342 nan 8.210 nan 0.000 0.441 177 N N 1.405 120.153 118.700 0.081 0.000 2.364 177 N HA -0.129 4.612 4.740 0.000 0.000 0.183 177 N C 1.800 177.334 175.510 0.039 0.000 1.022 177 N CA 1.257 54.389 53.050 0.136 0.000 0.883 177 N CB -0.000 38.526 38.487 0.065 0.000 0.965 177 N HN 0.340 nan 8.380 nan 0.000 0.438 178 A N -0.683 122.086 122.820 -0.086 0.000 1.972 178 A HA -0.073 4.247 4.320 0.000 0.000 0.219 178 A C 1.812 179.187 177.584 -0.348 0.000 1.169 178 A CA 0.961 52.861 52.037 -0.227 0.000 0.635 178 A CB -0.866 17.923 19.000 -0.350 0.000 0.810 178 A HN 0.357 nan 8.150 nan 0.000 0.446 179 F N -1.792 117.930 119.950 -0.381 0.000 2.206 179 F HA -0.018 4.509 4.527 0.000 0.000 0.298 179 F C 1.954 177.503 175.800 -0.419 0.000 1.090 179 F CA 0.961 58.577 58.000 -0.640 0.000 1.323 179 F CB -0.499 37.849 39.000 -1.087 0.000 1.028 179 F HN 0.196 nan 8.300 nan 0.000 0.492 180 F N -0.284 119.595 119.950 -0.119 0.000 2.186 180 F HA -0.176 4.351 4.527 0.000 0.000 0.299 180 F C 2.769 178.471 175.800 -0.164 0.000 1.090 180 F CA 1.387 59.245 58.000 -0.238 0.000 1.307 180 F CB -1.213 37.653 39.000 -0.223 0.000 1.019 180 F HN -0.087 nan 8.300 nan 0.000 0.489 181 S N -0.844 114.905 115.700 0.082 0.000 2.368 181 S HA -0.293 4.177 4.470 0.000 0.000 0.225 181 S C 2.154 176.761 174.600 0.012 0.000 1.030 181 S CA 1.371 59.590 58.200 0.031 0.000 0.999 181 S CB -0.756 62.445 63.200 0.003 0.000 0.844 181 S HN 0.494 nan 8.310 nan 0.000 0.459 182 Y N 1.796 122.043 120.300 -0.089 0.000 2.145 182 Y HA -0.052 4.498 4.550 0.000 0.000 0.286 182 Y C 1.919 177.805 175.900 -0.024 0.000 1.145 182 Y CA 1.821 59.889 58.100 -0.053 0.000 1.148 182 Y CB -0.431 37.995 38.460 -0.057 0.000 0.981 182 Y HN 0.250 nan 8.280 nan 0.000 0.507 183 L N -0.644 120.537 121.223 -0.069 0.000 2.083 183 L HA -0.228 4.112 4.340 0.000 0.000 0.209 183 L C 2.338 179.122 176.870 -0.144 0.000 1.083 183 L CA 1.809 56.521 54.840 -0.215 0.000 0.752 183 L CB -0.891 40.980 42.059 -0.313 0.000 0.899 183 L HN 0.252 nan 8.230 nan 0.000 0.433 184 T N -0.964 113.568 114.554 -0.037 0.000 2.777 184 T HA -0.205 4.146 4.350 0.000 0.000 0.266 184 T C 1.861 176.529 174.700 -0.053 0.000 1.040 184 T CA 1.307 63.431 62.100 0.041 0.000 1.141 184 T CB -0.105 68.806 68.868 0.070 0.000 0.868 184 T HN 0.410 nan 8.240 nan 0.000 0.444 185 Q N 0.344 120.074 119.800 -0.117 0.000 2.302 185 Q HA 0.115 4.456 4.340 0.000 0.000 0.202 185 Q C 1.405 177.290 176.000 -0.193 0.000 0.936 185 Q CA 0.801 56.528 55.803 -0.128 0.000 0.886 185 Q CB 0.105 28.782 28.738 -0.101 0.000 0.986 185 Q HN 0.503 nan 8.270 nan 0.000 0.487 186 N N -0.897 117.588 118.700 -0.358 0.000 2.227 186 N HA 0.019 4.759 4.740 0.000 0.000 0.196 186 N C 0.374 175.708 175.510 -0.294 0.000 1.142 186 N CA 0.181 52.994 53.050 -0.394 0.000 0.887 186 N CB 0.886 38.935 38.487 -0.731 0.000 1.022 186 N HN -0.033 nan 8.380 nan 0.000 0.500 187 Q N -0.356 119.286 119.800 -0.262 0.000 2.084 187 Q HA 0.304 4.644 4.340 0.000 0.000 0.230 187 Q C 0.297 176.271 176.000 -0.043 0.000 0.806 187 Q CA -0.089 55.637 55.803 -0.129 0.000 1.083 187 Q CB 0.913 29.559 28.738 -0.154 0.000 1.208 187 Q HN 0.281 nan 8.270 nan 0.000 0.462 188 G N 1.981 110.752 108.800 -0.049 0.000 2.283 188 G HA2 -0.330 3.630 3.960 0.000 0.000 0.280 188 G HA3 -0.330 3.630 3.960 0.000 0.000 0.280 188 G C -0.128 174.778 174.900 0.010 0.000 1.029 188 G CA 0.243 45.334 45.100 -0.015 0.000 0.840 188 G HN 0.435 nan 8.290 nan 0.000 0.505 189 F N 2.034 121.900 119.950 -0.141 0.000 2.543 189 F HA 0.434 4.961 4.527 0.000 0.000 0.375 189 F C -0.894 174.809 175.800 -0.161 0.000 1.075 189 F CA -1.698 56.187 58.000 -0.193 0.000 1.225 189 F CB 0.845 39.715 39.000 -0.217 0.000 1.099 189 F HN 0.044 nan 8.300 nan 0.000 0.561 190 P HA 0.097 nan 4.420 nan 0.000 0.230 190 P C 0.037 177.016 177.300 -0.534 0.000 1.791 190 P CA 0.248 63.039 63.100 -0.514 0.000 1.020 190 P CB 0.365 31.824 31.700 -0.401 0.000 1.977 191 A N 3.032 125.729 122.820 -0.205 0.000 1.978 191 A HA -0.171 4.149 4.320 0.000 0.000 0.220 191 A C 2.150 179.661 177.584 -0.122 0.000 1.170 191 A CA 2.056 54.086 52.037 -0.011 0.000 0.636 191 A CB -1.084 17.983 19.000 0.112 0.000 0.810 191 A HN 0.503 nan 8.150 nan 0.000 0.448 192 S N -0.489 115.132 115.700 -0.132 0.000 2.607 192 S HA 0.050 4.520 4.470 0.000 0.000 0.224 192 S C 1.132 175.630 174.600 -0.171 0.000 0.969 192 S CA 0.915 59.032 58.200 -0.138 0.000 0.927 192 S CB -0.320 62.822 63.200 -0.096 0.000 0.772 192 S HN 0.921 nan 8.310 nan 0.000 0.533 193 S N -0.640 114.949 115.700 -0.185 0.000 2.900 193 S HA 0.348 4.818 4.470 0.000 0.000 0.253 193 S C -0.165 174.355 174.600 -0.134 0.000 1.029 193 S CA -0.662 57.450 58.200 -0.148 0.000 1.096 193 S CB 0.170 63.321 63.200 -0.082 0.000 1.067 193 S HN 0.264 nan 8.310 nan 0.000 0.610 194 Q N 1.175 120.856 119.800 -0.198 0.000 2.330 194 Q HA 0.454 4.794 4.340 0.000 0.000 0.269 194 Q C -1.735 174.206 176.000 -0.098 0.000 1.022 194 Q CA -0.331 55.433 55.803 -0.065 0.000 0.796 194 Q CB 1.846 30.533 28.738 -0.085 0.000 1.271 194 Q HN 0.479 nan 8.270 nan 0.000 0.450 195 Y N 1.175 121.516 120.300 0.068 0.000 2.323 195 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 195 Y C 0.337 176.310 175.900 0.123 0.000 1.092 195 Y CA -0.884 57.263 58.100 0.078 0.000 1.150 195 Y CB 0.978 39.490 38.460 0.088 0.000 1.200 195 Y HN 0.451 nan 8.280 nan 0.000 0.472 196 L N 6.127 127.499 121.223 0.248 0.000 2.361 196 L HA 0.257 4.597 4.340 0.000 0.000 0.278 196 L C 0.444 177.594 176.870 0.465 0.000 1.113 196 L CA 0.336 55.342 54.840 0.278 0.000 0.849 196 L CB -0.127 42.002 42.059 0.117 0.000 1.155 196 L HN 0.758 nan 8.230 nan 0.000 0.452 197 I N 1.226 122.062 120.570 0.443 0.000 4.227 197 I HA 0.426 4.596 4.170 0.000 0.000 0.334 197 I C 0.155 176.485 176.117 0.355 0.000 1.341 197 I CA -0.288 61.219 61.300 0.345 0.000 1.123 197 I CB 0.027 38.159 38.000 0.220 0.000 1.097 197 I HN 0.681 nan 8.210 nan 0.000 0.399 198 N N 1.153 120.185 118.700 0.554 0.000 2.504 198 N HA 0.518 5.258 4.740 0.000 0.000 0.268 198 N C -2.153 173.678 175.510 0.535 0.000 1.184 198 N CA -0.629 52.729 53.050 0.513 0.000 0.875 198 N CB 2.934 41.705 38.487 0.473 0.000 1.630 198 N HN 0.153 nan 8.380 nan 0.000 0.486 199 L N 2.585 124.136 121.223 0.547 0.000 2.482 199 L HA 0.466 4.806 4.340 0.000 0.000 0.269 199 L C -1.550 175.609 176.870 0.482 0.000 0.967 199 L CA -0.190 54.933 54.840 0.472 0.000 0.851 199 L CB 1.564 43.888 42.059 0.442 0.000 1.242 199 L HN 0.674 nan 8.230 nan 0.000 0.404 200 Q N 3.590 123.631 119.800 0.401 0.000 2.495 200 Q HA 0.564 4.904 4.340 0.000 0.000 0.287 200 Q C -1.852 174.277 176.000 0.213 0.000 1.078 200 Q CA -0.694 55.264 55.803 0.258 0.000 0.793 200 Q CB 3.606 32.464 28.738 0.199 0.000 1.459 200 Q HN 0.533 nan 8.270 nan 0.000 0.422 201 F N -0.371 119.378 119.950 -0.336 0.000 2.588 201 F HA 0.758 5.285 4.527 0.000 0.000 0.314 201 F C -0.516 175.048 175.800 -0.394 0.000 1.134 201 F CA -0.018 57.694 58.000 -0.481 0.000 0.961 201 F CB 1.795 40.220 39.000 -0.958 0.000 1.239 201 F HN 0.634 nan 8.300 nan 0.000 0.448 202 G N 2.042 110.136 108.800 -1.177 0.000 2.450 202 G HA2 0.447 4.407 3.960 0.000 0.000 0.273 202 G HA3 0.447 4.407 3.960 0.000 0.000 0.273 202 G C -1.650 172.688 174.900 -0.937 0.000 1.221 202 G CA -0.194 44.402 45.100 -0.840 0.000 0.900 202 G HN 0.705 nan 8.290 nan 0.000 0.483 203 T N 0.249 114.340 114.554 -0.773 0.000 2.886 203 T HA 0.586 4.936 4.350 0.000 0.000 0.292 203 T C -1.270 173.201 174.700 -0.381 0.000 1.012 203 T CA -0.352 61.275 62.100 -0.788 0.000 0.982 203 T CB 1.592 69.706 68.868 -1.257 0.000 1.018 203 T HN 0.362 nan 8.240 nan 0.000 0.451 204 E N 2.562 122.549 120.200 -0.356 0.000 2.115 204 E HA 0.571 4.921 4.350 0.000 0.000 0.282 204 E C -0.576 175.695 176.600 -0.548 0.000 0.987 204 E CA -0.689 55.469 56.400 -0.404 0.000 0.797 204 E CB 1.433 30.861 29.700 -0.455 0.000 1.086 204 E HN 0.686 nan 8.360 nan 0.000 0.397 205 A N 3.597 125.938 122.820 -0.799 0.000 2.276 205 A HA 0.493 4.813 4.320 0.000 0.000 0.316 205 A C -0.520 176.550 177.584 -0.857 0.000 1.229 205 A CA -0.441 51.005 52.037 -0.984 0.000 0.851 205 A CB 0.163 18.107 19.000 -1.760 0.000 1.165 205 A HN 0.669 nan 8.150 nan 0.000 0.513 206 F N 1.253 120.965 119.950 -0.397 0.000 2.485 206 F HA 0.243 4.771 4.527 0.000 0.000 0.274 206 F C 1.475 177.240 175.800 -0.059 0.000 0.963 206 F CA 1.307 59.164 58.000 -0.239 0.000 1.169 206 F CB 0.155 39.083 39.000 -0.119 0.000 1.145 206 F HN 0.606 nan 8.300 nan 0.000 0.682 207 T N -1.681 113.091 114.554 0.365 0.000 2.868 207 T HA 0.712 5.062 4.350 0.000 0.000 0.306 207 T C -0.357 174.638 174.700 0.491 0.000 1.224 207 T CA -0.434 61.903 62.100 0.396 0.000 1.012 207 T CB 1.595 70.611 68.868 0.247 0.000 1.221 207 T HN 0.903 nan 8.240 nan 0.000 0.499 208 G N -0.979 108.058 108.800 0.395 0.000 2.384 208 G HA2 0.615 4.575 3.960 0.000 0.000 0.668 208 G HA3 0.615 4.575 3.960 0.000 0.000 0.668 208 G C -0.022 174.895 174.900 0.027 0.000 1.280 208 G CA 0.160 45.381 45.100 0.203 0.000 0.992 208 G HN 2.789 nan 8.290 nan 0.000 0.512 209 G N -1.005 107.671 108.800 -0.207 0.000 2.381 209 G HA2 0.522 4.482 3.960 0.000 0.000 0.672 209 G HA3 0.522 4.482 3.960 0.000 0.000 0.672 209 G C -2.622 172.150 174.900 -0.213 0.000 1.324 209 G CA 0.263 45.139 45.100 -0.372 0.000 0.975 209 G HN 1.501 nan 8.290 nan 0.000 0.593 210 P HA 0.551 nan 4.420 nan 0.000 0.271 210 P C -0.137 176.925 177.300 -0.396 0.000 1.216 210 P CA 0.678 63.602 63.100 -0.294 0.000 0.771 210 P CB 1.406 32.996 31.700 -0.183 0.000 0.864 211 A N 2.458 124.903 122.820 -0.625 0.000 2.498 211 A HA 0.744 5.064 4.320 0.000 0.000 0.298 211 A C -0.694 176.631 177.584 -0.432 0.000 1.075 211 A CA -0.494 51.173 52.037 -0.617 0.000 0.714 211 A CB 1.594 20.004 19.000 -0.984 0.000 1.299 211 A HN 0.444 nan 8.150 nan 0.000 0.407 212 T N 1.336 115.799 114.554 -0.152 0.000 2.879 212 T HA 0.533 4.883 4.350 0.000 0.000 0.290 212 T C -1.424 173.402 174.700 0.210 0.000 0.993 212 T CA -0.044 62.095 62.100 0.064 0.000 0.975 212 T CB 0.663 69.558 68.868 0.045 0.000 0.981 212 T HN 0.557 nan 8.240 nan 0.000 0.439 213 F N 3.059 123.115 119.950 0.177 0.000 2.427 213 F HA 0.628 5.155 4.527 0.000 0.000 0.346 213 F C -0.266 175.578 175.800 0.075 0.000 1.120 213 F CA -0.415 57.680 58.000 0.157 0.000 1.033 213 F CB 1.254 40.361 39.000 0.179 0.000 1.126 213 F HN 0.399 nan 8.300 nan 0.000 0.462 214 T N 5.946 120.178 114.554 -0.537 0.000 2.824 214 T HA 0.485 4.835 4.350 0.000 0.000 0.282 214 T C -1.030 173.244 174.700 -0.711 0.000 0.993 214 T CA -0.571 61.234 62.100 -0.492 0.000 0.967 214 T CB 1.583 70.314 68.868 -0.227 0.000 0.960 214 T HN 0.327 nan 8.240 nan 0.000 0.441 215 V N 4.090 123.556 119.914 -0.746 0.000 2.294 215 V HA 0.184 4.304 4.120 0.000 0.000 0.272 215 V C 0.760 176.717 176.094 -0.228 0.000 1.027 215 V CA -0.500 61.481 62.300 -0.531 0.000 0.823 215 V CB 1.083 32.396 31.823 -0.850 0.000 1.030 215 V HN 0.893 nan 8.190 nan 0.000 0.457 216 D N 2.821 123.159 120.400 -0.103 0.000 2.144 216 D HA -0.069 4.571 4.640 0.000 0.000 0.199 216 D C 0.800 177.111 176.300 0.018 0.000 0.984 216 D CA 1.362 55.337 54.000 -0.042 0.000 0.834 216 D CB 0.424 41.200 40.800 -0.040 0.000 0.955 216 D HN 0.616 nan 8.370 nan 0.000 0.465 217 N N -1.502 117.237 118.700 0.064 0.000 2.815 217 N HA 0.160 4.900 4.740 0.000 0.000 0.253 217 N C -2.235 173.412 175.510 0.228 0.000 1.202 217 N CA -0.462 52.657 53.050 0.116 0.000 0.925 217 N CB 1.778 40.301 38.487 0.059 0.000 1.622 217 N HN -0.024 nan 8.380 nan 0.000 0.497 218 W N 2.726 124.044 121.300 0.029 0.000 3.259 218 W HA 0.450 5.110 4.660 0.000 0.000 0.331 218 W C -1.260 175.307 176.519 0.079 0.000 1.144 218 W CA -0.133 57.250 57.345 0.063 0.000 1.227 218 W CB 1.091 30.647 29.460 0.160 0.000 1.371 218 W HN 0.501 nan 8.180 nan 0.000 0.491 219 T N 2.133 116.376 114.554 -0.519 0.000 2.906 219 T HA 0.942 5.292 4.350 0.000 0.000 0.295 219 T C -0.884 173.401 174.700 -0.692 0.000 1.061 219 T CA -0.519 61.334 62.100 -0.412 0.000 1.000 219 T CB 1.786 70.562 68.868 -0.154 0.000 1.103 219 T HN 1.352 nan 8.240 nan 0.000 0.486 220 A N 1.012 123.589 122.820 -0.405 0.000 2.594 220 A HA 0.828 5.148 4.320 0.000 0.000 0.296 220 A C -0.627 176.853 177.584 -0.173 0.000 1.056 220 A CA -0.631 51.197 52.037 -0.348 0.000 0.693 220 A CB 1.386 20.089 19.000 -0.495 0.000 1.278 220 A HN 1.404 nan 8.150 nan 0.000 0.408 221 S N -0.029 115.603 115.700 -0.113 0.000 2.556 221 S HA 0.726 5.196 4.470 0.000 0.000 0.271 221 S C -1.766 172.766 174.600 -0.113 0.000 1.135 221 S CA -0.336 57.813 58.200 -0.085 0.000 0.858 221 S CB 1.762 64.933 63.200 -0.048 0.000 1.114 221 S HN 1.500 nan 8.310 nan 0.000 0.468 222 V N 4.224 124.058 119.914 -0.133 0.000 2.376 222 V HA 0.479 4.599 4.120 0.000 0.000 0.287 222 V C -0.209 175.835 176.094 -0.084 0.000 1.015 222 V CA -0.691 61.484 62.300 -0.209 0.000 0.834 222 V CB 0.918 32.396 31.823 -0.575 0.000 1.001 222 V HN 0.922 nan 8.190 nan 0.000 0.428 223 N N 0.000 118.662 118.700 -0.063 0.000 1.763 223 N HA 0.000 4.740 4.740 0.000 0.000 0.220 223 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 223 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667