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 1r5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 D N 1.439 121.837 120.400 -0.003 0.000 2.443 2 D HA 0.418 5.058 4.640 0.000 0.000 0.221 2 D C 1.210 177.505 176.300 -0.008 0.000 1.097 2 D CA 0.035 54.034 54.000 -0.002 0.000 0.865 2 D CB 1.614 42.413 40.800 -0.001 0.000 1.034 2 D HN 0.001 nan 8.370 nan 0.000 0.511 3 T N 2.692 117.243 114.554 -0.006 0.000 3.100 3 T HA 0.074 4.424 4.350 0.000 0.000 0.253 3 T C 0.881 175.572 174.700 -0.016 0.000 1.118 3 T CA -0.015 62.078 62.100 -0.012 0.000 1.058 3 T CB 0.061 68.925 68.868 -0.006 0.000 0.953 3 T HN 0.255 nan 8.240 nan 0.000 0.515 4 R N 2.944 123.439 120.500 -0.009 0.000 2.583 4 R HA 0.147 4.487 4.340 0.000 0.000 0.274 4 R C -2.148 174.122 176.300 -0.050 0.000 0.998 4 R CA -0.940 55.157 56.100 -0.005 0.000 1.081 4 R CB 0.160 30.470 30.300 0.017 0.000 0.940 4 R HN 0.418 nan 8.270 nan 0.000 0.413 5 P HA 0.063 nan 4.420 nan 0.000 0.271 5 P C -0.817 176.241 177.300 -0.403 0.000 1.218 5 P CA 0.076 63.038 63.100 -0.231 0.000 0.780 5 P CB 0.827 32.406 31.700 -0.202 0.000 0.901 6 R N 1.776 121.948 120.500 -0.547 0.000 2.732 6 R HA 0.602 4.942 4.340 0.000 0.000 0.278 6 R C -0.578 175.216 176.300 -0.844 0.000 0.976 6 R CA -0.642 55.160 56.100 -0.496 0.000 0.963 6 R CB 0.858 31.027 30.300 -0.219 0.000 1.150 6 R HN 0.428 nan 8.270 nan 0.000 0.478 7 F N 1.575 121.537 119.950 0.019 0.000 2.507 7 F HA 0.412 4.939 4.527 0.000 0.000 0.328 7 F C -0.206 175.615 175.800 0.034 0.000 1.136 7 F CA -0.974 57.038 58.000 0.018 0.000 0.930 7 F CB 1.529 40.611 39.000 0.136 0.000 1.166 7 F HN 0.161 nan 8.300 nan 0.000 0.436 8 L N 4.455 125.715 121.223 0.062 0.000 2.346 8 L HA 0.578 4.918 4.340 0.000 0.000 0.276 8 L C -1.654 175.362 176.870 0.243 0.000 1.006 8 L CA -0.713 54.190 54.840 0.105 0.000 0.817 8 L CB 1.879 43.930 42.059 -0.013 0.000 1.272 8 L HN 0.752 nan 8.230 nan 0.000 0.421 9 W N 6.793 128.160 121.300 0.111 0.000 2.647 9 W HA 0.493 5.153 4.660 0.000 0.000 0.328 9 W C -1.721 174.864 176.519 0.109 0.000 1.018 9 W CA -0.495 56.947 57.345 0.162 0.000 1.245 9 W CB 1.798 31.380 29.460 0.202 0.000 1.356 9 W HN 0.614 nan 8.180 nan 0.000 0.443 10 Q N 4.473 123.951 119.800 -0.537 0.000 2.345 10 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 10 Q C -1.456 174.159 176.000 -0.641 0.000 1.054 10 Q CA -1.185 54.369 55.803 -0.415 0.000 0.835 10 Q CB 3.487 32.084 28.738 -0.235 0.000 1.339 10 Q HN 0.452 nan 8.270 nan 0.000 0.447 11 L N 1.042 122.063 121.223 -0.336 0.000 2.408 11 L HA 0.568 4.909 4.340 0.000 0.000 0.268 11 L C -1.818 174.918 176.870 -0.223 0.000 0.986 11 L CA -0.165 54.494 54.840 -0.301 0.000 0.820 11 L CB 1.849 43.851 42.059 -0.095 0.000 1.303 11 L HN 0.490 nan 8.230 nan 0.000 0.411 12 K N 4.815 125.003 120.400 -0.354 0.000 2.468 12 K HA 0.563 4.883 4.320 0.000 0.000 0.252 12 K C -1.795 174.552 176.600 -0.422 0.000 0.932 12 K CA -0.309 55.839 56.287 -0.233 0.000 0.794 12 K CB 2.174 34.609 32.500 -0.109 0.000 1.241 12 K HN 0.375 nan 8.250 nan 0.000 0.428 13 F N 1.848 121.834 119.950 0.060 0.000 2.403 13 F HA 0.275 4.802 4.527 0.000 0.000 0.355 13 F C 0.030 175.893 175.800 0.104 0.000 1.119 13 F CA -0.675 57.376 58.000 0.084 0.000 1.007 13 F CB 1.570 40.616 39.000 0.077 0.000 1.194 13 F HN 0.303 nan 8.300 nan 0.000 0.443 14 E N 2.689 122.979 120.200 0.149 0.000 2.156 14 E HA 0.425 4.775 4.350 0.000 0.000 0.279 14 E C -1.186 175.286 176.600 -0.213 0.000 0.965 14 E CA -0.627 55.736 56.400 -0.062 0.000 0.789 14 E CB 1.513 31.149 29.700 -0.106 0.000 1.098 14 E HN 0.469 nan 8.360 nan 0.000 0.397 15 c N 4.084 122.489 118.600 -0.324 0.000 2.271 15 c HA 0.284 4.854 4.570 0.000 0.000 0.323 15 c C -0.298 173.267 174.090 -0.875 0.000 1.245 15 c CA -0.803 55.225 56.329 -0.501 0.000 1.548 15 c CB -0.573 41.725 42.510 -0.353 0.000 2.214 15 c HN 0.671 nan 8.230 nan 0.000 0.477 16 H N 2.951 121.727 119.070 -0.490 0.000 2.519 16 H HA 0.401 4.957 4.556 0.000 0.000 0.316 16 H C -0.717 174.186 175.328 -0.708 0.000 1.065 16 H CA -0.052 55.709 56.048 -0.478 0.000 1.264 16 H CB 0.770 30.406 29.762 -0.209 0.000 1.413 16 H HN 0.493 nan 8.280 nan 0.000 0.465 17 F N 3.130 122.921 119.950 -0.264 0.000 2.443 17 F HA 0.367 4.894 4.527 0.000 0.000 0.335 17 F C -0.263 175.250 175.800 -0.478 0.000 1.104 17 F CA -0.761 57.117 58.000 -0.204 0.000 1.013 17 F CB 0.981 39.973 39.000 -0.012 0.000 1.136 17 F HN 0.287 nan 8.300 nan 0.000 0.470 18 F N 0.579 120.646 119.950 0.195 0.000 2.529 18 F HA 0.373 4.900 4.527 0.000 0.000 0.320 18 F C 0.008 175.856 175.800 0.081 0.000 1.118 18 F CA -1.694 56.376 58.000 0.117 0.000 0.915 18 F CB 1.421 40.461 39.000 0.067 0.000 1.161 18 F HN 0.536 nan 8.300 nan 0.000 0.445 19 N N 2.459 121.289 118.700 0.218 0.000 2.614 19 N HA -0.141 4.599 4.740 0.000 0.000 0.276 19 N C 0.640 176.198 175.510 0.080 0.000 1.119 19 N CA 0.329 53.456 53.050 0.128 0.000 0.742 19 N CB -0.612 37.943 38.487 0.114 0.000 0.900 19 N HN 1.242 nan 8.380 nan 0.000 0.549 20 G N 0.909 109.743 108.800 0.056 0.000 2.565 20 G HA2 -0.420 3.540 3.960 0.000 0.000 0.295 20 G HA3 -0.420 3.540 3.960 0.000 0.000 0.295 20 G C 0.530 175.313 174.900 -0.195 0.000 1.165 20 G CA 1.085 46.157 45.100 -0.047 0.000 0.977 20 G HN 1.057 nan 8.290 nan 0.000 0.546 21 T N -1.973 112.451 114.554 -0.217 0.000 3.252 21 T HA 0.573 4.923 4.350 0.000 0.000 0.286 21 T C 1.180 175.885 174.700 0.008 0.000 1.013 21 T CA 1.086 63.090 62.100 -0.160 0.000 0.914 21 T CB 1.246 69.909 68.868 -0.342 0.000 1.131 21 T HN 0.687 nan 8.240 nan 0.000 0.529 22 E N 1.554 121.776 120.200 0.036 0.000 2.023 22 E HA -0.106 4.244 4.350 0.000 0.000 0.196 22 E C 0.775 177.427 176.600 0.085 0.000 1.003 22 E CA 0.725 57.157 56.400 0.053 0.000 0.809 22 E CB 0.264 29.999 29.700 0.058 0.000 0.755 22 E HN 0.170 nan 8.360 nan 0.000 0.449 23 R N 0.501 121.094 120.500 0.154 0.000 2.387 23 R HA 0.387 4.727 4.340 0.000 0.000 0.314 23 R C -1.543 174.953 176.300 0.327 0.000 0.958 23 R CA -0.478 55.720 56.100 0.163 0.000 0.846 23 R CB 1.579 31.913 30.300 0.057 0.000 1.147 23 R HN -0.004 nan 8.270 nan 0.000 0.447 24 V N 4.541 124.582 119.914 0.212 0.000 2.709 24 V HA 0.546 4.666 4.120 0.000 0.000 0.308 24 V C -0.379 175.796 176.094 0.135 0.000 1.062 24 V CA -0.901 61.500 62.300 0.169 0.000 0.901 24 V CB 2.417 34.292 31.823 0.087 0.000 1.003 24 V HN 0.662 nan 8.190 nan 0.000 0.425 25 R N 3.384 123.973 120.500 0.149 0.000 2.575 25 R HA 0.753 5.093 4.340 0.000 0.000 0.293 25 R C -1.959 174.403 176.300 0.102 0.000 0.983 25 R CA -0.700 55.490 56.100 0.150 0.000 0.887 25 R CB 1.831 32.278 30.300 0.244 0.000 1.184 25 R HN 0.589 nan 8.270 nan 0.000 0.445 26 L N 4.979 126.269 121.223 0.113 0.000 2.313 26 L HA 0.501 4.841 4.340 0.000 0.000 0.283 26 L C -1.765 175.202 176.870 0.162 0.000 1.013 26 L CA -0.615 54.312 54.840 0.145 0.000 0.816 26 L CB 1.617 43.810 42.059 0.223 0.000 1.236 26 L HN 0.513 nan 8.230 nan 0.000 0.419 27 L N 5.180 126.498 121.223 0.158 0.000 2.342 27 L HA 0.497 4.837 4.340 0.000 0.000 0.276 27 L C -0.596 176.331 176.870 0.096 0.000 0.997 27 L CA -0.138 54.779 54.840 0.128 0.000 0.838 27 L CB 1.461 43.623 42.059 0.172 0.000 1.224 27 L HN 0.812 nan 8.230 nan 0.000 0.416 28 E N 5.996 126.246 120.200 0.084 0.000 2.133 28 E HA 0.559 4.909 4.350 0.000 0.000 0.274 28 E C -0.889 175.655 176.600 -0.093 0.000 0.930 28 E CA -0.642 55.706 56.400 -0.087 0.000 0.770 28 E CB 1.122 30.833 29.700 0.019 0.000 1.104 28 E HN 0.562 nan 8.360 nan 0.000 0.403 29 R N 2.781 123.153 120.500 -0.213 0.000 2.725 29 R HA 0.549 4.889 4.340 0.000 0.000 0.277 29 R C -1.319 174.871 176.300 -0.182 0.000 0.987 29 R CA -0.815 55.220 56.100 -0.109 0.000 0.901 29 R CB 0.934 31.196 30.300 -0.063 0.000 1.207 29 R HN 0.395 nan 8.270 nan 0.000 0.463 30 C N 2.849 122.093 119.300 -0.094 0.000 2.281 30 C HA 0.590 5.050 4.460 0.000 0.000 0.325 30 C C -0.318 174.466 174.990 -0.345 0.000 1.282 30 C CA -0.692 58.156 59.018 -0.284 0.000 1.640 30 C CB -0.409 27.375 27.740 0.074 0.000 2.288 30 C HN 0.664 nan 8.230 nan 0.000 0.507 31 I N 3.676 123.896 120.570 -0.584 0.000 2.410 31 I HA 0.257 4.427 4.170 0.000 0.000 0.286 31 I C -0.448 175.526 176.117 -0.239 0.000 1.009 31 I CA -0.438 60.681 61.300 -0.301 0.000 1.111 31 I CB 0.467 38.342 38.000 -0.208 0.000 1.262 31 I HN 0.588 nan 8.210 nan 0.000 0.443 32 Y N 7.940 128.211 120.300 -0.049 0.000 2.341 32 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 32 Y C 0.964 176.938 175.900 0.123 0.000 0.997 32 Y CA 0.028 58.249 58.100 0.200 0.000 1.149 32 Y CB 0.195 38.860 38.460 0.342 0.000 1.171 32 Y HN 0.757 nan 8.280 nan 0.000 0.494 33 N N 2.763 121.242 118.700 -0.369 0.000 2.213 33 N HA -0.363 4.377 4.740 0.000 0.000 0.179 33 N C 0.409 175.831 175.510 -0.146 0.000 0.626 33 N CA 1.866 54.715 53.050 -0.334 0.000 1.436 33 N CB -0.913 37.310 38.487 -0.439 0.000 1.439 33 N HN 0.824 nan 8.380 nan 0.000 0.407 34 Q N 1.699 121.441 119.800 -0.097 0.000 2.112 34 Q HA 0.291 4.631 4.340 0.000 0.000 0.222 34 Q C -1.054 174.932 176.000 -0.023 0.000 0.798 34 Q CA 0.116 55.885 55.803 -0.056 0.000 1.060 34 Q CB 0.561 29.269 28.738 -0.049 0.000 1.184 34 Q HN 0.410 nan 8.270 nan 0.000 0.475 35 E N 1.104 121.308 120.200 0.006 0.000 2.218 35 E HA 0.135 4.485 4.350 0.000 0.000 0.263 35 E C -1.383 175.249 176.600 0.053 0.000 0.879 35 E CA -0.344 56.080 56.400 0.041 0.000 0.762 35 E CB 1.516 31.263 29.700 0.078 0.000 1.166 35 E HN 0.191 nan 8.360 nan 0.000 0.415 36 E N 2.351 122.567 120.200 0.026 0.000 2.376 36 E HA 0.011 4.361 4.350 0.000 0.000 0.266 36 E C 0.205 176.847 176.600 0.070 0.000 1.009 36 E CA 0.329 56.742 56.400 0.021 0.000 0.902 36 E CB 0.721 30.427 29.700 0.009 0.000 0.972 36 E HN 0.584 nan 8.360 nan 0.000 0.439 37 S N 3.029 118.788 115.700 0.099 0.000 2.566 37 S HA 0.140 4.610 4.470 0.000 0.000 0.234 37 S C 0.405 175.094 174.600 0.147 0.000 1.075 37 S CA 0.012 58.294 58.200 0.136 0.000 0.926 37 S CB 0.409 63.725 63.200 0.194 0.000 0.811 37 S HN 0.287 nan 8.310 nan 0.000 0.518 38 V N 1.951 121.982 119.914 0.195 0.000 3.078 38 V HA 0.806 4.926 4.120 0.000 0.000 0.311 38 V C -0.747 175.517 176.094 0.283 0.000 1.138 38 V CA -1.192 61.272 62.300 0.272 0.000 1.007 38 V CB 1.846 33.915 31.823 0.409 0.000 1.045 38 V HN 0.789 nan 8.190 nan 0.000 0.432 39 R N 1.490 122.176 120.500 0.310 0.000 2.663 39 R HA 0.716 5.056 4.340 0.000 0.000 0.267 39 R C -2.279 174.116 176.300 0.159 0.000 1.038 39 R CA -0.671 55.556 56.100 0.212 0.000 0.886 39 R CB 1.868 32.219 30.300 0.085 0.000 1.249 39 R HN 0.626 nan 8.270 nan 0.000 0.463 40 F N 2.209 122.069 119.950 -0.149 0.000 2.477 40 F HA 0.425 4.952 4.527 0.000 0.000 0.335 40 F C -1.204 174.485 175.800 -0.185 0.000 1.130 40 F CA -0.655 57.103 58.000 -0.403 0.000 0.948 40 F CB 1.863 40.355 39.000 -0.847 0.000 1.154 40 F HN 0.647 nan 8.300 nan 0.000 0.439 41 D N 3.539 123.446 120.400 -0.821 0.000 2.414 41 D HA 0.132 4.772 4.640 0.000 0.000 0.232 41 D C 0.947 176.789 176.300 -0.763 0.000 1.070 41 D CA 0.022 53.706 54.000 -0.528 0.000 0.839 41 D CB 1.972 42.592 40.800 -0.301 0.000 1.079 41 D HN 0.628 nan 8.370 nan 0.000 0.521 42 S N 2.753 118.198 115.700 -0.425 0.000 2.440 42 S HA -0.234 4.236 4.470 0.000 0.000 0.240 42 S C 1.073 175.561 174.600 -0.186 0.000 1.014 42 S CA 1.133 59.203 58.200 -0.216 0.000 0.980 42 S CB -0.034 63.197 63.200 0.053 0.000 0.775 42 S HN 0.409 nan 8.310 nan 0.000 0.499 43 D N 0.380 120.672 120.400 -0.182 0.000 2.317 43 D HA 0.105 4.745 4.640 0.000 0.000 0.211 43 D C 1.655 177.863 176.300 -0.153 0.000 0.966 43 D CA 0.555 54.477 54.000 -0.130 0.000 0.876 43 D CB 0.166 40.903 40.800 -0.106 0.000 0.927 43 D HN 0.419 nan 8.370 nan 0.000 0.519 44 V N -1.408 118.356 119.914 -0.249 0.000 2.788 44 V HA 0.299 4.419 4.120 0.000 0.000 0.241 44 V C 1.892 177.867 176.094 -0.199 0.000 1.083 44 V CA 0.935 63.106 62.300 -0.214 0.000 1.103 44 V CB 0.120 31.798 31.823 -0.242 0.000 0.800 44 V HN 0.282 nan 8.190 nan 0.000 0.476 45 G N 1.262 109.852 108.800 -0.350 0.000 2.176 45 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 45 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 45 G C 0.064 175.045 174.900 0.136 0.000 0.986 45 G CA 0.388 45.434 45.100 -0.090 0.000 0.643 45 G HN 0.760 nan 8.290 nan 0.000 0.522 46 E N -1.232 118.937 120.200 -0.052 0.000 2.423 46 E HA 0.610 4.960 4.350 0.000 0.000 0.280 46 E C -0.827 175.853 176.600 0.132 0.000 1.030 46 E CA -1.422 55.126 56.400 0.247 0.000 0.812 46 E CB 0.705 30.529 29.700 0.206 0.000 1.313 46 E HN 0.148 nan 8.360 nan 0.000 0.456 47 Y N 0.713 121.254 120.300 0.402 0.000 2.497 47 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 47 Y C 0.425 176.439 175.900 0.189 0.000 1.199 47 Y CA 0.101 58.411 58.100 0.350 0.000 1.425 47 Y CB 0.681 39.412 38.460 0.450 0.000 1.291 47 Y HN 0.182 nan 8.280 nan 0.000 0.562 48 R N 1.560 122.221 120.500 0.268 0.000 2.574 48 R HA 0.558 4.898 4.340 0.000 0.000 0.288 48 R C -0.988 175.410 176.300 0.164 0.000 1.004 48 R CA -1.319 54.877 56.100 0.159 0.000 0.895 48 R CB 1.715 32.055 30.300 0.067 0.000 1.191 48 R HN 0.736 nan 8.270 nan 0.000 0.444 49 A N 2.257 125.152 122.820 0.126 0.000 2.440 49 A HA 0.314 4.634 4.320 0.000 0.000 0.251 49 A C 0.985 178.617 177.584 0.081 0.000 1.089 49 A CA -0.334 51.765 52.037 0.104 0.000 0.779 49 A CB 0.504 19.545 19.000 0.068 0.000 1.022 49 A HN 0.485 nan 8.150 nan 0.000 0.492 50 V N 1.956 121.920 119.914 0.083 0.000 2.685 50 V HA 0.052 4.172 4.120 0.000 0.000 0.244 50 V C 1.387 177.514 176.094 0.054 0.000 1.054 50 V CA 1.959 64.297 62.300 0.063 0.000 1.076 50 V CB -0.507 31.354 31.823 0.064 0.000 0.725 50 V HN 1.058 nan 8.190 nan 0.000 0.467 51 T N -4.177 110.414 114.554 0.062 0.000 2.901 51 T HA 0.377 4.727 4.350 0.000 0.000 0.293 51 T C 0.640 175.367 174.700 0.046 0.000 1.084 51 T CA -0.569 61.563 62.100 0.054 0.000 1.008 51 T CB 2.278 71.186 68.868 0.067 0.000 1.170 51 T HN -0.061 nan 8.240 nan 0.000 0.509 52 E N 0.513 120.733 120.200 0.034 0.000 2.097 52 E HA -0.081 4.269 4.350 0.000 0.000 0.196 52 E C 1.998 178.604 176.600 0.011 0.000 1.000 52 E CA 1.159 57.571 56.400 0.020 0.000 0.804 52 E CB -0.550 29.159 29.700 0.015 0.000 0.740 52 E HN 0.657 nan 8.360 nan 0.000 0.454 53 L N -0.071 121.163 121.223 0.019 0.000 2.349 53 L HA -0.135 4.205 4.340 0.000 0.000 0.220 53 L C 2.135 179.003 176.870 -0.004 0.000 1.130 53 L CA 1.119 55.959 54.840 -0.000 0.000 0.791 53 L CB -0.377 41.691 42.059 0.015 0.000 0.918 53 L HN 0.159 nan 8.230 nan 0.000 0.444 54 G N -1.204 107.611 108.800 0.025 0.000 2.838 54 G HA2 -0.053 3.907 3.960 0.000 0.000 0.210 54 G HA3 -0.053 3.907 3.960 0.000 0.000 0.210 54 G C 1.613 176.499 174.900 -0.023 0.000 1.153 54 G CA -0.269 44.845 45.100 0.024 0.000 0.778 54 G HN 0.213 nan 8.290 nan 0.000 0.539 55 R N 0.806 121.295 120.500 -0.018 0.000 2.096 55 R HA -0.109 4.231 4.340 0.000 0.000 0.240 55 R C -0.170 176.085 176.300 -0.075 0.000 1.139 55 R CA 1.789 57.874 56.100 -0.025 0.000 0.952 55 R CB -1.118 29.174 30.300 -0.013 0.000 0.854 55 R HN 0.288 nan 8.270 nan 0.000 0.436 56 P HA -0.171 nan 4.420 nan 0.000 0.216 56 P C 0.353 177.503 177.300 -0.250 0.000 1.153 56 P CA 1.438 64.448 63.100 -0.150 0.000 0.858 56 P CB -0.059 31.542 31.700 -0.165 0.000 0.789 57 D N -0.709 119.457 120.400 -0.391 0.000 2.117 57 D HA -0.091 4.549 4.640 0.000 0.000 0.198 57 D C 1.988 177.838 176.300 -0.751 0.000 0.982 57 D CA 1.434 54.913 54.000 -0.868 0.000 0.828 57 D CB -0.692 39.453 40.800 -1.092 0.000 0.967 57 D HN 0.104 nan 8.370 nan 0.000 0.464 58 A N 1.301 123.968 122.820 -0.255 0.000 1.877 58 A HA -0.221 4.099 4.320 0.000 0.000 0.216 58 A C 2.158 179.756 177.584 0.025 0.000 1.186 58 A CA 1.752 53.815 52.037 0.044 0.000 0.620 58 A CB -0.661 18.428 19.000 0.148 0.000 0.822 58 A HN 0.232 nan 8.150 nan 0.000 0.443 59 E N -1.681 118.506 120.200 -0.023 0.000 2.058 59 E HA -0.256 4.094 4.350 0.000 0.000 0.194 59 E C 1.868 178.474 176.600 0.011 0.000 0.997 59 E CA 1.677 58.082 56.400 0.008 0.000 0.801 59 E CB -0.330 29.369 29.700 -0.001 0.000 0.746 59 E HN 0.696 nan 8.360 nan 0.000 0.450 60 Y N -0.103 120.088 120.300 -0.183 0.000 2.133 60 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 60 Y C 1.831 177.713 175.900 -0.031 0.000 1.134 60 Y CA 1.721 59.723 58.100 -0.162 0.000 1.133 60 Y CB -0.531 37.750 38.460 -0.298 0.000 0.987 60 Y HN 0.186 nan 8.280 nan 0.000 0.502 61 W N 0.792 121.917 121.300 -0.292 0.000 2.363 61 W HA -0.176 4.484 4.660 0.000 0.000 0.296 61 W C 2.003 178.386 176.519 -0.226 0.000 1.212 61 W CA 1.183 58.275 57.345 -0.423 0.000 1.260 61 W CB -1.450 27.620 29.460 -0.650 0.000 1.131 61 W HN 0.196 nan 8.180 nan 0.000 0.530 62 N N 0.215 119.008 118.700 0.155 0.000 2.453 62 N HA -0.127 4.613 4.740 0.000 0.000 0.183 62 N C 1.693 177.246 175.510 0.071 0.000 1.041 62 N CA 1.631 54.792 53.050 0.185 0.000 0.900 62 N CB -0.564 38.046 38.487 0.206 0.000 0.961 62 N HN 0.127 nan 8.380 nan 0.000 0.443 63 S N -0.941 114.748 115.700 -0.017 0.000 2.603 63 S HA 0.106 4.576 4.470 0.000 0.000 0.220 63 S C 0.701 175.261 174.600 -0.067 0.000 0.967 63 S CA -0.003 58.175 58.200 -0.037 0.000 0.920 63 S CB 0.168 63.339 63.200 -0.049 0.000 0.773 63 S HN -0.009 nan 8.310 nan 0.000 0.529 64 Q N 1.954 121.703 119.800 -0.085 0.000 2.571 64 Q HA 0.383 4.723 4.340 0.000 0.000 0.222 64 Q C 1.061 177.047 176.000 -0.022 0.000 1.167 64 Q CA -0.306 55.448 55.803 -0.081 0.000 0.966 64 Q CB 0.954 29.612 28.738 -0.133 0.000 1.274 64 Q HN 0.106 nan 8.270 nan 0.000 0.552 65 K N 1.897 122.292 120.400 -0.009 0.000 2.034 65 K HA -0.230 4.091 4.320 0.000 0.000 0.214 65 K C 0.959 177.559 176.600 0.001 0.000 1.051 65 K CA 2.159 58.450 56.287 0.007 0.000 0.931 65 K CB 0.132 32.637 32.500 0.008 0.000 0.715 65 K HN 0.746 nan 8.250 nan 0.000 0.446 66 D N 0.745 121.138 120.400 -0.011 0.000 2.144 66 D HA -0.207 4.433 4.640 0.000 0.000 0.199 66 D C 2.150 178.431 176.300 -0.031 0.000 0.984 66 D CA 0.924 54.914 54.000 -0.018 0.000 0.834 66 D CB -0.680 40.108 40.800 -0.019 0.000 0.955 66 D HN 0.201 nan 8.370 nan 0.000 0.465 67 L N 0.512 121.710 121.223 -0.041 0.000 1.994 67 L HA -0.071 4.269 4.340 0.000 0.000 0.208 67 L C 2.469 179.301 176.870 -0.064 0.000 1.071 67 L CA 1.456 56.256 54.840 -0.066 0.000 0.745 67 L CB -0.864 41.145 42.059 -0.082 0.000 0.892 67 L HN 0.026 nan 8.230 nan 0.000 0.431 68 L N -0.441 120.777 121.223 -0.007 0.000 2.127 68 L HA -0.211 4.129 4.340 0.000 0.000 0.211 68 L C 2.600 179.465 176.870 -0.008 0.000 1.089 68 L CA 1.418 56.266 54.840 0.013 0.000 0.757 68 L CB -0.691 41.433 42.059 0.108 0.000 0.899 68 L HN 0.434 nan 8.230 nan 0.000 0.434 69 E N -0.503 119.694 120.200 -0.004 0.000 2.106 69 E HA -0.247 4.103 4.350 0.000 0.000 0.192 69 E C 2.125 178.712 176.600 -0.023 0.000 0.984 69 E CA 0.746 57.147 56.400 0.002 0.000 0.806 69 E CB -0.114 29.587 29.700 0.002 0.000 0.750 69 E HN 0.432 nan 8.360 nan 0.000 0.458 70 Q N 1.099 120.865 119.800 -0.056 0.000 2.050 70 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 70 Q C 2.138 178.072 176.000 -0.110 0.000 0.980 70 Q CA 1.335 57.091 55.803 -0.078 0.000 0.840 70 Q CB 0.041 28.719 28.738 -0.100 0.000 0.898 70 Q HN 0.092 nan 8.270 nan 0.000 0.424 71 R N 0.383 120.759 120.500 -0.206 0.000 2.073 71 R HA -0.063 4.277 4.340 0.000 0.000 0.234 71 R C 2.326 178.575 176.300 -0.085 0.000 1.134 71 R CA 1.315 57.205 56.100 -0.351 0.000 0.952 71 R CB -0.777 28.902 30.300 -1.035 0.000 0.850 71 R HN 0.328 nan 8.270 nan 0.000 0.433 72 R N 0.257 120.775 120.500 0.030 0.000 2.159 72 R HA -0.040 4.300 4.340 0.000 0.000 0.237 72 R C 2.042 178.403 176.300 0.101 0.000 1.131 72 R CA 1.392 57.586 56.100 0.157 0.000 0.982 72 R CB -0.226 30.155 30.300 0.136 0.000 0.868 72 R HN 0.219 nan 8.270 nan 0.000 0.453 73 A N 0.674 123.525 122.820 0.052 0.000 2.044 73 A HA 0.192 4.512 4.320 0.000 0.000 0.213 73 A C 2.275 179.900 177.584 0.069 0.000 1.169 73 A CA 0.703 52.770 52.037 0.050 0.000 0.724 73 A CB -0.222 18.793 19.000 0.025 0.000 0.840 73 A HN 0.294 nan 8.150 nan 0.000 0.463 74 A N -0.194 122.660 122.820 0.057 0.000 2.009 74 A HA -0.178 4.142 4.320 0.000 0.000 0.222 74 A C 2.125 179.820 177.584 0.185 0.000 1.175 74 A CA 1.894 53.990 52.037 0.099 0.000 0.651 74 A CB -1.115 17.901 19.000 0.025 0.000 0.815 74 A HN 0.552 nan 8.150 nan 0.000 0.459 75 V N -0.187 119.822 119.914 0.159 0.000 2.660 75 V HA -0.265 3.855 4.120 0.000 0.000 0.257 75 V C 1.738 177.924 176.094 0.154 0.000 1.088 75 V CA 2.587 64.981 62.300 0.156 0.000 1.106 75 V CB -0.499 31.398 31.823 0.123 0.000 0.686 75 V HN 0.619 nan 8.190 nan 0.000 0.481 76 D N -1.599 118.883 120.400 0.135 0.000 2.615 76 D HA -0.006 4.634 4.640 0.000 0.000 0.259 76 D C 2.233 178.615 176.300 0.136 0.000 0.999 76 D CA 1.478 55.551 54.000 0.121 0.000 0.938 76 D CB -0.422 40.426 40.800 0.081 0.000 1.121 76 D HN 0.576 nan 8.370 nan 0.000 0.487 77 T N -1.853 112.772 114.554 0.119 0.000 3.035 77 T HA -0.122 4.228 4.350 0.000 0.000 0.268 77 T C 1.667 176.490 174.700 0.204 0.000 1.109 77 T CA 0.775 62.932 62.100 0.096 0.000 1.119 77 T CB -0.051 68.844 68.868 0.046 0.000 0.900 77 T HN 0.118 nan 8.240 nan 0.000 0.503 78 Y N -0.240 120.122 120.300 0.102 0.000 2.891 78 Y HA 0.290 4.840 4.550 0.000 0.000 0.228 78 Y C 2.566 178.582 175.900 0.194 0.000 1.000 78 Y CA -0.409 57.767 58.100 0.126 0.000 1.491 78 Y CB -0.266 38.219 38.460 0.042 0.000 1.394 78 Y HN 0.189 nan 8.280 nan 0.000 0.477 79 c N 1.413 120.110 118.600 0.162 0.000 2.386 79 c HA -0.172 4.398 4.570 0.000 0.000 0.279 79 c C 2.680 176.988 174.090 0.363 0.000 1.208 79 c CA 1.999 58.430 56.329 0.170 0.000 1.747 79 c CB -1.174 41.421 42.510 0.142 0.000 2.046 79 c HN 0.591 nan 8.230 nan 0.000 0.453 80 R N -0.137 120.547 120.500 0.308 0.000 2.105 80 R HA -0.151 4.189 4.340 0.000 0.000 0.239 80 R C 2.133 178.529 176.300 0.162 0.000 1.135 80 R CA 1.931 58.164 56.100 0.223 0.000 0.967 80 R CB -0.707 29.683 30.300 0.150 0.000 0.861 80 R HN 0.790 nan 8.270 nan 0.000 0.442 81 H N 0.253 119.367 119.070 0.073 0.000 2.293 81 H HA -0.007 4.550 4.556 0.000 0.000 0.300 81 H C 1.480 176.812 175.328 0.008 0.000 1.082 81 H CA 2.249 58.319 56.048 0.037 0.000 1.308 81 H CB -0.223 29.563 29.762 0.040 0.000 1.375 81 H HN 0.218 nan 8.280 nan 0.000 0.495 82 N N -0.348 118.228 118.700 -0.207 0.000 2.223 82 N HA -0.183 4.557 4.740 0.000 0.000 0.185 82 N C 1.745 177.124 175.510 -0.219 0.000 1.016 82 N CA 1.139 54.011 53.050 -0.297 0.000 0.863 82 N CB -0.640 37.688 38.487 -0.265 0.000 0.983 82 N HN 0.452 nan 8.380 nan 0.000 0.429 83 Y N 1.615 121.738 120.300 -0.296 0.000 2.165 83 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 83 Y C 2.361 178.038 175.900 -0.371 0.000 1.155 83 Y CA 1.836 59.658 58.100 -0.463 0.000 1.164 83 Y CB -0.696 37.290 38.460 -0.790 0.000 0.978 83 Y HN 0.009 nan 8.280 nan 0.000 0.513 84 G N -0.560 108.242 108.800 0.002 0.000 2.414 84 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 84 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 84 G C 1.745 176.538 174.900 -0.178 0.000 1.188 84 G CA 1.429 46.502 45.100 -0.044 0.000 0.783 84 G HN 0.338 nan 8.290 nan 0.000 0.537 85 V N 1.216 120.976 119.914 -0.257 0.000 2.428 85 V HA -0.145 3.975 4.120 0.000 0.000 0.255 85 V C 2.677 178.621 176.094 -0.250 0.000 1.080 85 V CA 2.104 64.265 62.300 -0.232 0.000 1.083 85 V CB -0.644 31.004 31.823 -0.292 0.000 0.665 85 V HN 0.506 nan 8.190 nan 0.000 0.461 86 G N -1.764 106.768 108.800 -0.447 0.000 3.192 86 G HA2 0.042 4.002 3.960 0.000 0.000 0.239 86 G HA3 0.042 4.002 3.960 0.000 0.000 0.239 86 G C 1.152 175.446 174.900 -1.010 0.000 1.084 86 G CA 0.459 44.986 45.100 -0.954 0.000 0.784 86 G HN 0.503 nan 8.290 nan 0.000 0.540 87 E N 1.425 121.257 120.200 -0.614 0.000 2.108 87 E HA -0.258 4.092 4.350 0.000 0.000 0.203 87 E C 2.437 178.798 176.600 -0.398 0.000 1.022 87 E CA 1.834 57.936 56.400 -0.497 0.000 0.823 87 E CB -0.083 29.461 29.700 -0.261 0.000 0.744 87 E HN 0.399 nan 8.360 nan 0.000 0.456 88 S N 0.570 116.078 115.700 -0.321 0.000 2.377 88 S HA -0.241 4.229 4.470 0.000 0.000 0.224 88 S C 1.716 176.254 174.600 -0.103 0.000 1.042 88 S CA 2.031 60.151 58.200 -0.134 0.000 1.086 88 S CB -0.833 62.383 63.200 0.027 0.000 0.995 88 S HN 0.568 nan 8.310 nan 0.000 0.428 89 F N 2.250 122.093 119.950 -0.178 0.000 2.797 89 F HA 0.353 4.880 4.527 0.000 0.000 0.302 89 F C 1.773 177.395 175.800 -0.296 0.000 1.130 89 F CA 0.374 58.223 58.000 -0.252 0.000 1.387 89 F CB -1.190 37.614 39.000 -0.327 0.000 1.107 89 F HN 0.311 nan 8.300 nan 0.000 0.577 90 T N -2.944 111.388 114.554 -0.371 0.000 3.518 90 T HA 0.104 4.454 4.350 0.000 0.000 0.211 90 T C 1.653 176.345 174.700 -0.015 0.000 0.940 90 T CA 0.817 62.837 62.100 -0.133 0.000 1.307 90 T CB -0.876 67.866 68.868 -0.211 0.000 1.392 90 T HN -0.043 nan 8.240 nan 0.000 0.382 91 V N 2.689 122.497 119.914 -0.176 0.000 2.453 91 V HA -0.173 3.947 4.120 0.000 0.000 0.252 91 V C 2.793 178.884 176.094 -0.005 0.000 1.068 91 V CA 1.938 64.175 62.300 -0.105 0.000 1.070 91 V CB -0.936 30.741 31.823 -0.243 0.000 0.664 91 V HN 0.553 nan 8.190 nan 0.000 0.461 92 Q N 0.150 119.927 119.800 -0.038 0.000 2.376 92 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 92 Q C 1.245 177.282 176.000 0.062 0.000 0.921 92 Q CA -0.074 55.734 55.803 0.008 0.000 0.911 92 Q CB -0.113 28.610 28.738 -0.025 0.000 1.032 92 Q HN 0.814 nan 8.270 nan 0.000 0.510 93 R N 1.818 122.357 120.500 0.064 0.000 2.502 93 R HA 0.108 4.448 4.340 0.000 0.000 0.292 93 R C -0.480 175.967 176.300 0.244 0.000 0.998 93 R CA 0.403 56.546 56.100 0.072 0.000 1.056 93 R CB 0.452 30.692 30.300 -0.100 0.000 0.939 93 R HN -0.253 nan 8.270 nan 0.000 0.411 94 R N 3.384 124.010 120.500 0.210 0.000 2.575 94 R HA 0.466 4.806 4.340 0.000 0.000 0.293 94 R C -1.404 175.057 176.300 0.268 0.000 0.983 94 R CA -1.078 55.201 56.100 0.298 0.000 0.887 94 R CB 2.240 32.662 30.300 0.203 0.000 1.184 94 R HN 0.492 nan 8.270 nan 0.000 0.445 95 V N 2.004 122.137 119.914 0.364 0.000 2.482 95 V HA 0.222 4.342 4.120 0.000 0.000 0.295 95 V C 0.153 176.382 176.094 0.225 0.000 1.026 95 V CA -0.907 61.550 62.300 0.261 0.000 0.856 95 V CB 2.073 34.056 31.823 0.267 0.000 1.001 95 V HN 0.656 nan 8.190 nan 0.000 0.424 96 E N 6.995 127.282 120.200 0.144 0.000 2.417 96 E HA 0.164 4.514 4.350 0.000 0.000 0.261 96 E C -2.124 174.504 176.600 0.046 0.000 1.000 96 E CA -1.244 55.199 56.400 0.071 0.000 0.919 96 E CB 0.976 30.718 29.700 0.071 0.000 0.955 96 E HN 0.460 nan 8.360 nan 0.000 0.455 97 P HA 0.075 nan 4.420 nan 0.000 0.274 97 P C -1.190 176.139 177.300 0.050 0.000 1.231 97 P CA -0.178 62.959 63.100 0.061 0.000 0.790 97 P CB 0.805 32.440 31.700 -0.107 0.000 0.951 98 K N 1.546 122.001 120.400 0.092 0.000 2.293 98 K HA 0.401 4.721 4.320 0.000 0.000 0.267 98 K C -1.028 175.613 176.600 0.067 0.000 1.010 98 K CA -0.695 55.632 56.287 0.067 0.000 0.875 98 K CB 0.707 33.250 32.500 0.072 0.000 1.106 98 K HN 0.176 nan 8.250 nan 0.000 0.450 99 V N 3.278 123.217 119.914 0.041 0.000 2.483 99 V HA 0.523 4.643 4.120 0.000 0.000 0.295 99 V C -0.042 176.088 176.094 0.060 0.000 1.035 99 V CA -0.662 61.657 62.300 0.031 0.000 0.896 99 V CB 1.358 33.171 31.823 -0.017 0.000 0.986 99 V HN 0.962 nan 8.190 nan 0.000 0.447 100 T N 2.084 116.690 114.554 0.087 0.000 2.923 100 T HA 0.732 5.082 4.350 0.000 0.000 0.311 100 T C -1.425 173.373 174.700 0.163 0.000 1.183 100 T CA -0.520 61.665 62.100 0.141 0.000 1.020 100 T CB 1.920 70.893 68.868 0.175 0.000 1.165 100 T HN 0.369 nan 8.240 nan 0.000 0.482 101 V N 4.390 124.423 119.914 0.198 0.000 2.540 101 V HA 0.817 4.937 4.120 0.000 0.000 0.302 101 V C -1.220 174.976 176.094 0.170 0.000 1.035 101 V CA -0.812 61.564 62.300 0.127 0.000 0.873 101 V CB 1.261 33.187 31.823 0.171 0.000 0.992 101 V HN 1.037 nan 8.190 nan 0.000 0.428 102 Y N 4.143 124.384 120.300 -0.098 0.000 2.571 102 Y HA 0.859 5.409 4.550 0.000 0.000 0.341 102 Y C -3.104 172.583 175.900 -0.356 0.000 1.076 102 Y CA -2.856 55.131 58.100 -0.188 0.000 1.029 102 Y CB 1.679 40.121 38.460 -0.029 0.000 1.308 102 Y HN 0.439 nan 8.280 nan 0.000 0.461 103 P HA 0.453 nan 4.420 nan 0.000 0.276 103 P C -0.762 176.511 177.300 -0.045 0.000 1.261 103 P CA -0.259 62.643 63.100 -0.331 0.000 0.800 103 P CB 2.118 33.651 31.700 -0.278 0.000 1.066 104 S N -1.085 114.579 115.700 -0.060 0.000 2.565 104 S HA 0.311 4.781 4.470 0.000 0.000 0.274 104 S C -1.481 173.130 174.600 0.018 0.000 1.144 104 S CA -0.843 57.375 58.200 0.029 0.000 0.849 104 S CB 0.969 64.190 63.200 0.035 0.000 1.103 104 S HN 0.303 nan 8.310 nan 0.000 0.455 105 K N 1.635 122.064 120.400 0.049 0.000 2.183 105 K HA 0.311 4.631 4.320 0.000 0.000 0.274 105 K C 0.763 177.363 176.600 0.001 0.000 1.009 105 K CA -0.477 55.830 56.287 0.034 0.000 0.888 105 K CB 1.399 33.931 32.500 0.054 0.000 1.078 105 K HN 0.639 nan 8.250 nan 0.000 0.459 106 T N 2.143 116.683 114.554 -0.023 0.000 3.035 106 T HA -0.071 4.279 4.350 0.000 0.000 0.268 106 T C -0.066 174.620 174.700 -0.024 0.000 1.109 106 T CA 1.324 63.405 62.100 -0.033 0.000 1.119 106 T CB 0.162 68.999 68.868 -0.052 0.000 0.900 106 T HN 0.516 nan 8.240 nan 0.000 0.503 107 Q N 0.010 119.798 119.800 -0.020 0.000 2.352 107 Q HA 0.255 4.595 4.340 0.000 0.000 0.270 107 Q C -2.579 173.417 176.000 -0.007 0.000 1.006 107 Q CA -1.682 54.111 55.803 -0.017 0.000 0.880 107 Q CB 2.474 31.194 28.738 -0.031 0.000 1.392 107 Q HN -0.042 nan 8.270 nan 0.000 0.401 108 P HA -0.022 nan 4.420 nan 0.000 0.263 108 P C 0.115 177.417 177.300 0.004 0.000 1.386 108 P CA 0.562 63.669 63.100 0.010 0.000 0.797 108 P CB -0.020 31.688 31.700 0.013 0.000 1.381 109 L N -5.374 115.843 121.223 -0.009 0.000 3.386 109 L HA 0.472 4.812 4.340 0.000 0.000 0.307 109 L C 0.408 177.256 176.870 -0.036 0.000 1.235 109 L CA -0.043 54.788 54.840 -0.016 0.000 1.056 109 L CB -0.368 41.679 42.059 -0.020 0.000 1.453 109 L HN -0.274 nan 8.230 nan 0.000 0.615 110 Q N -0.170 119.603 119.800 -0.045 0.000 2.252 110 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 110 Q C -0.123 175.848 176.000 -0.049 0.000 1.020 110 Q CA -0.533 55.215 55.803 -0.092 0.000 0.913 110 Q CB 1.451 30.131 28.738 -0.097 0.000 1.286 110 Q HN 0.415 nan 8.270 nan 0.000 0.480 111 H N -0.098 118.867 119.070 -0.176 0.000 4.157 111 H HA 0.068 4.624 4.556 0.000 0.000 0.270 111 H C -0.041 175.018 175.328 -0.449 0.000 1.125 111 H CA 0.124 55.949 56.048 -0.372 0.000 1.099 111 H CB 0.317 29.924 29.762 -0.259 0.000 1.985 111 H HN 0.393 nan 8.280 nan 0.000 1.251 112 H N 0.840 120.012 119.070 0.170 0.000 2.317 112 H HA 0.130 4.686 4.556 0.000 0.000 0.231 112 H C 0.076 175.405 175.328 0.001 0.000 1.442 112 H CA -0.316 55.769 56.048 0.062 0.000 1.336 112 H CB -0.200 29.604 29.762 0.070 0.000 1.533 112 H HN 0.462 nan 8.280 nan 0.000 0.522 113 N N 1.190 119.911 118.700 0.035 0.000 2.020 113 N HA -0.182 4.558 4.740 0.000 0.000 0.199 113 N C 0.943 176.373 175.510 -0.132 0.000 1.059 113 N CA 1.529 54.550 53.050 -0.049 0.000 0.877 113 N CB 0.015 38.462 38.487 -0.067 0.000 1.078 113 N HN 0.472 nan 8.380 nan 0.000 0.452 114 L N -1.701 119.421 121.223 -0.169 0.000 2.334 114 L HA 0.579 4.919 4.340 0.000 0.000 0.272 114 L C -0.780 175.860 176.870 -0.383 0.000 1.020 114 L CA -0.879 53.788 54.840 -0.288 0.000 0.812 114 L CB 1.229 43.145 42.059 -0.239 0.000 1.264 114 L HN 0.006 nan 8.230 nan 0.000 0.439 115 L N 2.724 123.606 121.223 -0.569 0.000 2.307 115 L HA 0.536 4.876 4.340 0.000 0.000 0.282 115 L C -0.504 176.127 176.870 -0.397 0.000 1.051 115 L CA -0.825 53.632 54.840 -0.639 0.000 0.804 115 L CB 1.992 43.494 42.059 -0.928 0.000 1.197 115 L HN 0.449 nan 8.230 nan 0.000 0.431 116 V N 2.282 121.929 119.914 -0.445 0.000 2.398 116 V HA 0.188 4.308 4.120 0.000 0.000 0.286 116 V C -0.194 175.748 176.094 -0.255 0.000 1.026 116 V CA -0.593 61.467 62.300 -0.399 0.000 0.868 116 V CB 1.680 32.982 31.823 -0.868 0.000 0.982 116 V HN 0.859 nan 8.190 nan 0.000 0.443 117 c N 5.192 123.808 118.600 0.027 0.000 2.239 117 c HA 0.579 5.149 4.570 0.000 0.000 0.325 117 c C 0.773 174.843 174.090 -0.034 0.000 1.231 117 c CA -0.273 56.021 56.329 -0.057 0.000 1.652 117 c CB -0.130 42.209 42.510 -0.285 0.000 2.284 117 c HN 0.911 nan 8.230 nan 0.000 0.499 118 S N 4.387 120.106 115.700 0.031 0.000 2.452 118 S HA 0.636 5.106 4.470 0.000 0.000 0.284 118 S C -0.574 174.085 174.600 0.100 0.000 1.171 118 S CA -0.384 57.889 58.200 0.123 0.000 1.064 118 S CB 0.469 63.831 63.200 0.271 0.000 0.967 118 S HN 0.710 nan 8.310 nan 0.000 0.484 119 V N 5.771 125.759 119.914 0.123 0.000 2.349 119 V HA 0.557 4.677 4.120 0.000 0.000 0.284 119 V C -0.020 176.258 176.094 0.306 0.000 1.014 119 V CA -0.613 61.781 62.300 0.157 0.000 0.826 119 V CB 0.976 32.846 31.823 0.079 0.000 1.009 119 V HN 0.939 nan 8.190 nan 0.000 0.431 120 S N 2.342 118.194 115.700 0.254 0.000 2.671 120 S HA 0.835 5.305 4.470 0.000 0.000 0.299 120 S C 0.806 175.511 174.600 0.175 0.000 1.116 120 S CA -0.082 58.233 58.200 0.192 0.000 0.912 120 S CB 1.846 65.108 63.200 0.103 0.000 1.130 120 S HN 2.105 nan 8.310 nan 0.000 0.501 121 G N 0.415 109.238 108.800 0.037 0.000 2.203 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 121 G C -0.191 174.776 174.900 0.111 0.000 1.012 121 G CA 0.845 45.971 45.100 0.043 0.000 0.749 121 G HN 1.427 nan 8.290 nan 0.000 0.512 122 F N -1.744 118.265 119.950 0.098 0.000 2.408 122 F HA 0.878 5.405 4.527 0.000 0.000 0.325 122 F C -0.214 175.765 175.800 0.299 0.000 1.082 122 F CA -2.729 55.300 58.000 0.048 0.000 1.032 122 F CB 1.115 39.945 39.000 -0.284 0.000 1.259 122 F HN 0.136 nan 8.300 nan 0.000 0.503 123 Y N 1.237 121.823 120.300 0.476 0.000 2.424 123 Y HA 0.447 4.997 4.550 0.000 0.000 0.323 123 Y C -2.969 173.263 175.900 0.554 0.000 1.174 123 Y CA -2.535 55.878 58.100 0.521 0.000 1.060 123 Y CB 2.030 40.739 38.460 0.415 0.000 1.314 123 Y HN 0.440 nan 8.280 nan 0.000 0.439 124 P HA 0.215 nan 4.420 nan 0.000 0.275 124 P C 0.547 177.593 177.300 -0.424 0.000 1.270 124 P CA 0.519 63.252 63.100 -0.612 0.000 0.791 124 P CB 0.791 32.285 31.700 -0.344 0.000 1.089 125 G N -1.052 107.117 108.800 -1.053 0.000 2.572 125 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 125 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 125 G C 0.646 175.317 174.900 -0.383 0.000 1.133 125 G CA 0.343 44.659 45.100 -1.306 0.000 0.791 125 G HN 0.484 nan 8.290 nan 0.000 0.538 126 S N 0.171 115.699 115.700 -0.287 0.000 2.498 126 S HA 0.498 4.968 4.470 0.000 0.000 0.281 126 S C -0.386 174.132 174.600 -0.138 0.000 1.265 126 S CA -0.088 58.001 58.200 -0.185 0.000 1.071 126 S CB 0.124 63.212 63.200 -0.187 0.000 0.894 126 S HN 0.301 nan 8.310 nan 0.000 0.491 127 I N 3.011 123.507 120.570 -0.124 0.000 3.021 127 I HA 0.412 4.582 4.170 0.000 0.000 0.305 127 I C -1.619 174.421 176.117 -0.128 0.000 1.434 127 I CA -0.505 60.704 61.300 -0.152 0.000 0.969 127 I CB 1.950 39.729 38.000 -0.368 0.000 1.328 127 I HN 0.465 nan 8.210 nan 0.000 0.486 128 E N 3.973 124.097 120.200 -0.127 0.000 2.263 128 E HA 0.538 4.888 4.350 0.000 0.000 0.268 128 E C -1.732 174.807 176.600 -0.103 0.000 0.884 128 E CA -0.670 55.675 56.400 -0.092 0.000 0.766 128 E CB 2.906 32.570 29.700 -0.059 0.000 1.196 128 E HN 0.290 nan 8.360 nan 0.000 0.416 129 V N 3.605 123.460 119.914 -0.099 0.000 2.444 129 V HA 0.502 4.622 4.120 0.000 0.000 0.294 129 V C -0.242 175.778 176.094 -0.125 0.000 1.022 129 V CA -0.757 61.463 62.300 -0.134 0.000 0.850 129 V CB 1.578 33.306 31.823 -0.159 0.000 0.992 129 V HN 0.556 nan 8.190 nan 0.000 0.426 130 R N 2.666 123.093 120.500 -0.122 0.000 2.740 130 R HA 0.540 4.880 4.340 0.000 0.000 0.282 130 R C -1.703 174.487 176.300 -0.184 0.000 0.969 130 R CA -0.604 55.420 56.100 -0.126 0.000 0.918 130 R CB 2.577 32.835 30.300 -0.070 0.000 1.175 130 R HN 0.640 nan 8.270 nan 0.000 0.464 131 W N 2.071 123.244 121.300 -0.211 0.000 2.429 131 W HA 0.426 5.086 4.660 0.000 0.000 0.314 131 W C -0.888 175.450 176.519 -0.302 0.000 1.062 131 W CA -0.408 56.877 57.345 -0.099 0.000 1.211 131 W CB 1.131 30.553 29.460 -0.063 0.000 1.305 131 W HN 0.355 nan 8.180 nan 0.000 0.476 132 F N 2.981 123.200 119.950 0.449 0.000 2.520 132 F HA 0.468 4.995 4.527 0.000 0.000 0.322 132 F C 0.275 176.243 175.800 0.280 0.000 1.103 132 F CA -1.278 56.887 58.000 0.275 0.000 0.926 132 F CB 1.716 40.810 39.000 0.157 0.000 1.154 132 F HN 0.093 nan 8.300 nan 0.000 0.453 133 R N 2.754 123.426 120.500 0.286 0.000 2.287 133 R HA 0.308 4.648 4.340 0.000 0.000 0.316 133 R C -0.583 175.727 176.300 0.017 0.000 1.050 133 R CA -0.211 55.909 56.100 0.033 0.000 0.983 133 R CB -0.152 30.144 30.300 -0.007 0.000 1.140 133 R HN 0.970 nan 8.270 nan 0.000 0.528 134 N N 2.337 121.038 118.700 0.002 0.000 2.783 134 N HA -0.217 4.523 4.740 0.000 0.000 0.247 134 N C 0.569 176.119 175.510 0.067 0.000 1.089 134 N CA 0.542 53.597 53.050 0.009 0.000 0.690 134 N CB -0.702 37.767 38.487 -0.030 0.000 0.991 134 N HN 1.021 nan 8.380 nan 0.000 0.552 135 G N -0.570 108.309 108.800 0.131 0.000 2.234 135 G HA2 -0.408 3.552 3.960 0.000 0.000 0.260 135 G HA3 -0.408 3.552 3.960 0.000 0.000 0.260 135 G C -0.062 175.008 174.900 0.283 0.000 0.987 135 G CA 0.665 45.851 45.100 0.142 0.000 0.625 135 G HN 0.572 nan 8.290 nan 0.000 0.532 136 Q N 0.931 120.878 119.800 0.245 0.000 2.303 136 Q HA 0.493 4.833 4.340 0.000 0.000 0.257 136 Q C 0.217 176.317 176.000 0.167 0.000 0.941 136 Q CA -0.469 55.447 55.803 0.189 0.000 0.931 136 Q CB 0.588 29.382 28.738 0.093 0.000 1.215 136 Q HN 0.504 nan 8.270 nan 0.000 0.437 137 E N 3.045 123.276 120.200 0.051 0.000 2.414 137 E HA -0.032 4.318 4.350 0.000 0.000 0.263 137 E C -0.789 175.716 176.600 -0.159 0.000 1.000 137 E CA 0.105 56.305 56.400 -0.333 0.000 0.914 137 E CB 0.704 30.160 29.700 -0.407 0.000 0.948 137 E HN 0.441 nan 8.360 nan 0.000 0.444 138 E N 3.540 123.645 120.200 -0.158 0.000 2.183 138 E HA 0.230 4.580 4.350 0.000 0.000 0.271 138 E C -0.266 176.309 176.600 -0.042 0.000 0.919 138 E CA -0.375 55.999 56.400 -0.042 0.000 0.781 138 E CB 1.861 31.578 29.700 0.029 0.000 1.140 138 E HN 0.532 nan 8.360 nan 0.000 0.402 139 K N 0.738 121.119 120.400 -0.032 0.000 2.665 139 K HA 0.193 4.513 4.320 0.000 0.000 0.197 139 K C 1.575 178.163 176.600 -0.019 0.000 1.463 139 K CA 0.493 56.766 56.287 -0.023 0.000 1.107 139 K CB 0.244 32.725 32.500 -0.031 0.000 1.584 139 K HN 0.343 nan 8.250 nan 0.000 0.558 140 A N 1.301 124.107 122.820 -0.024 0.000 2.076 140 A HA -0.076 4.244 4.320 0.000 0.000 0.220 140 A C 1.812 179.375 177.584 -0.036 0.000 1.160 140 A CA 1.962 53.984 52.037 -0.026 0.000 0.653 140 A CB -0.625 18.361 19.000 -0.023 0.000 0.801 140 A HN 0.376 nan 8.150 nan 0.000 0.455 141 G N -0.660 108.109 108.800 -0.052 0.000 3.393 141 G HA2 0.390 4.350 3.960 0.000 0.000 0.255 141 G HA3 0.390 4.350 3.960 0.000 0.000 0.255 141 G C 0.380 175.223 174.900 -0.094 0.000 1.097 141 G CA 0.598 45.650 45.100 -0.080 0.000 0.780 141 G HN 0.825 nan 8.290 nan 0.000 0.540 142 V N -0.819 119.067 119.914 -0.045 0.000 2.509 142 V HA 0.797 4.917 4.120 0.000 0.000 0.284 142 V C -0.464 175.633 176.094 0.005 0.000 1.047 142 V CA -0.960 61.338 62.300 -0.003 0.000 0.952 142 V CB 1.467 33.348 31.823 0.096 0.000 0.988 142 V HN -0.065 nan 8.190 nan 0.000 0.469 143 V N 3.471 123.392 119.914 0.011 0.000 2.925 143 V HA 0.810 4.930 4.120 0.000 0.000 0.311 143 V C -0.050 176.064 176.094 0.033 0.000 1.104 143 V CA -0.140 62.166 62.300 0.010 0.000 0.954 143 V CB 1.670 33.486 31.823 -0.012 0.000 1.022 143 V HN 1.215 nan 8.190 nan 0.000 0.427 144 S N 0.749 116.468 115.700 0.032 0.000 2.661 144 S HA 0.532 5.002 4.470 0.000 0.000 0.285 144 S C 0.926 175.548 174.600 0.037 0.000 1.138 144 S CA 0.284 58.510 58.200 0.042 0.000 0.855 144 S CB 2.184 65.413 63.200 0.047 0.000 1.136 144 S HN 1.086 nan 8.310 nan 0.000 0.484 145 T N 0.042 114.624 114.554 0.047 0.000 3.067 145 T HA 0.486 4.836 4.350 0.000 0.000 0.261 145 T C 1.236 175.965 174.700 0.048 0.000 1.110 145 T CA 0.748 62.875 62.100 0.045 0.000 1.113 145 T CB -0.921 67.980 68.868 0.055 0.000 0.917 145 T HN 1.844 nan 8.240 nan 0.000 0.499 146 G N 1.124 109.957 108.800 0.055 0.000 2.757 146 G HA2 0.005 3.965 3.960 0.000 0.000 0.638 146 G HA3 0.005 3.965 3.960 0.000 0.000 0.638 146 G C -0.788 174.164 174.900 0.087 0.000 1.344 146 G CA -0.534 44.601 45.100 0.058 0.000 0.855 146 G HN 0.739 nan 8.290 nan 0.000 0.537 147 L N 0.137 121.420 121.223 0.100 0.000 2.416 147 L HA 0.726 5.066 4.340 0.000 0.000 0.272 147 L C 0.437 177.403 176.870 0.160 0.000 1.161 147 L CA -0.117 54.818 54.840 0.158 0.000 0.845 147 L CB 0.432 42.575 42.059 0.140 0.000 1.119 147 L HN 0.502 nan 8.230 nan 0.000 0.464 148 I N 4.865 125.541 120.570 0.178 0.000 2.418 148 I HA 0.294 4.464 4.170 0.000 0.000 0.287 148 I C -0.493 175.627 176.117 0.004 0.000 1.008 148 I CA -0.564 60.786 61.300 0.083 0.000 1.104 148 I CB 1.758 39.776 38.000 0.031 0.000 1.264 148 I HN 0.610 nan 8.210 nan 0.000 0.438 149 Q N 5.722 125.446 119.800 -0.127 0.000 2.349 149 Q HA 0.253 4.593 4.340 0.000 0.000 0.254 149 Q C 0.299 176.082 176.000 -0.362 0.000 0.980 149 Q CA -0.438 55.061 55.803 -0.508 0.000 0.924 149 Q CB 0.857 29.331 28.738 -0.440 0.000 1.209 149 Q HN 0.558 nan 8.270 nan 0.000 0.445 150 N N 3.081 121.547 118.700 -0.390 0.000 2.512 150 N HA -0.037 4.703 4.740 0.000 0.000 0.183 150 N C 0.868 176.261 175.510 -0.195 0.000 1.073 150 N CA 1.015 53.928 53.050 -0.228 0.000 0.911 150 N CB 0.320 38.699 38.487 -0.180 0.000 0.964 150 N HN 0.927 nan 8.380 nan 0.000 0.447 151 G N 1.804 110.444 108.800 -0.266 0.000 2.179 151 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 151 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 151 G C -0.148 174.675 174.900 -0.128 0.000 0.977 151 G CA 0.563 45.543 45.100 -0.200 0.000 0.641 151 G HN 0.551 nan 8.290 nan 0.000 0.533 152 D N -2.186 118.158 120.400 -0.094 0.000 2.804 152 D HA 0.313 4.954 4.640 0.000 0.000 0.308 152 D C 0.517 176.938 176.300 0.201 0.000 1.371 152 D CA -1.218 52.825 54.000 0.071 0.000 0.823 152 D CB -0.941 39.884 40.800 0.041 0.000 1.126 152 D HN 0.600 nan 8.370 nan 0.000 0.467 153 W N 0.467 121.713 121.300 -0.090 0.000 4.706 153 W HA -0.220 4.440 4.660 0.000 0.000 0.366 153 W C -0.038 176.531 176.519 0.084 0.000 1.382 153 W CA 1.034 58.357 57.345 -0.036 0.000 0.832 153 W CB -2.516 26.850 29.460 -0.156 0.000 2.504 153 W HN 0.407 nan 8.180 nan 0.000 1.403 154 T N -3.295 111.291 114.554 0.053 0.000 2.853 154 T HA 0.808 5.158 4.350 0.000 0.000 0.311 154 T C -0.687 173.804 174.700 -0.348 0.000 1.307 154 T CA -1.031 61.096 62.100 0.045 0.000 1.019 154 T CB 2.193 71.073 68.868 0.019 0.000 1.264 154 T HN -0.040 nan 8.240 nan 0.000 0.497 155 F N 0.678 120.322 119.950 -0.509 0.000 2.618 155 F HA 0.814 5.341 4.527 0.000 0.000 0.332 155 F C 0.169 175.428 175.800 -0.902 0.000 1.061 155 F CA -0.683 56.882 58.000 -0.726 0.000 0.974 155 F CB 2.267 40.694 39.000 -0.955 0.000 1.310 155 F HN 0.987 nan 8.300 nan 0.000 0.491 156 Q N -0.525 119.107 119.800 -0.280 0.000 2.575 156 Q HA 0.735 5.075 4.340 0.000 0.000 0.290 156 Q C -1.700 174.397 176.000 0.161 0.000 0.963 156 Q CA -0.962 54.824 55.803 -0.029 0.000 0.783 156 Q CB 2.690 31.427 28.738 -0.003 0.000 1.467 156 Q HN 0.688 nan 8.270 nan 0.000 0.402 157 T N 0.330 115.020 114.554 0.227 0.000 3.003 157 T HA 0.449 4.799 4.350 0.000 0.000 0.354 157 T C -2.060 172.723 174.700 0.138 0.000 1.651 157 T CA -0.611 61.599 62.100 0.183 0.000 1.103 157 T CB 1.162 70.167 68.868 0.228 0.000 1.450 157 T HN 0.572 nan 8.240 nan 0.000 0.484 158 L N 3.620 124.902 121.223 0.099 0.000 2.333 158 L HA 0.772 5.112 4.340 0.000 0.000 0.280 158 L C -0.663 176.246 176.870 0.066 0.000 1.004 158 L CA -1.181 53.705 54.840 0.076 0.000 0.820 158 L CB 2.086 44.190 42.059 0.075 0.000 1.247 158 L HN 0.388 nan 8.230 nan 0.000 0.416 159 V N 4.080 124.035 119.914 0.068 0.000 2.350 159 V HA 0.436 4.556 4.120 0.000 0.000 0.285 159 V C 0.068 176.323 176.094 0.268 0.000 1.014 159 V CA -0.327 62.045 62.300 0.120 0.000 0.831 159 V CB 1.477 33.335 31.823 0.058 0.000 1.000 159 V HN 0.711 nan 8.190 nan 0.000 0.433 160 M N 5.441 125.145 119.600 0.174 0.000 2.478 160 M HA 0.611 5.091 4.480 0.000 0.000 0.327 160 M C -0.827 175.425 176.300 -0.079 0.000 1.187 160 M CA -0.538 54.805 55.300 0.072 0.000 1.022 160 M CB 1.771 34.339 32.600 -0.055 0.000 1.629 160 M HN 0.462 nan 8.290 nan 0.000 0.461 161 L N 2.002 122.947 121.223 -0.464 0.000 2.319 161 L HA 0.417 4.757 4.340 0.000 0.000 0.281 161 L C -0.910 175.658 176.870 -0.503 0.000 1.005 161 L CA -0.175 54.237 54.840 -0.712 0.000 0.828 161 L CB 1.320 42.426 42.059 -1.588 0.000 1.227 161 L HN 0.682 nan 8.230 nan 0.000 0.415 162 E N 3.820 123.833 120.200 -0.312 0.000 1.858 162 E HA 0.364 4.714 4.350 0.000 0.000 0.267 162 E C -0.574 175.896 176.600 -0.217 0.000 1.215 162 E CA -0.052 56.213 56.400 -0.225 0.000 0.952 162 E CB 0.085 29.700 29.700 -0.143 0.000 1.058 162 E HN 0.638 nan 8.360 nan 0.000 0.407 163 T N -1.329 113.070 114.554 -0.259 0.000 3.295 163 T HA 0.164 4.514 4.350 0.000 0.000 0.331 163 T C -0.656 173.961 174.700 -0.139 0.000 1.142 163 T CA -0.909 61.085 62.100 -0.177 0.000 1.078 163 T CB 1.314 70.073 68.868 -0.181 0.000 1.150 163 T HN 0.132 nan 8.240 nan 0.000 0.465 164 V N 6.171 126.071 119.914 -0.024 0.000 2.370 164 V HA 0.438 4.558 4.120 0.000 0.000 0.257 164 V C -1.942 174.222 176.094 0.118 0.000 1.064 164 V CA -1.674 60.654 62.300 0.047 0.000 0.975 164 V CB 0.011 31.884 31.823 0.083 0.000 1.067 164 V HN 0.867 nan 8.190 nan 0.000 0.485 165 P HA 0.226 nan 4.420 nan 0.000 0.268 165 P C -0.918 176.523 177.300 0.235 0.000 1.204 165 P CA -0.132 63.159 63.100 0.318 0.000 0.768 165 P CB 0.478 32.426 31.700 0.414 0.000 0.842 166 R N 0.652 121.273 120.500 0.203 0.000 2.711 166 R HA 0.538 4.878 4.340 0.000 0.000 0.284 166 R C -0.137 176.223 176.300 0.100 0.000 0.968 166 R CA -1.006 55.169 56.100 0.125 0.000 0.924 166 R CB 0.760 31.113 30.300 0.088 0.000 1.162 166 R HN 0.318 nan 8.270 nan 0.000 0.465 167 S N 0.593 116.335 115.700 0.069 0.000 2.642 167 S HA 0.195 4.665 4.470 0.000 0.000 0.308 167 S C 1.309 175.923 174.600 0.024 0.000 1.255 167 S CA 1.705 59.930 58.200 0.040 0.000 1.057 167 S CB -0.223 62.992 63.200 0.024 0.000 0.785 167 S HN 1.030 nan 8.310 nan 0.000 0.500 168 G N 3.808 112.613 108.800 0.009 0.000 2.279 168 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 168 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 168 G C -0.165 174.721 174.900 -0.023 0.000 1.015 168 G CA 0.156 45.252 45.100 -0.007 0.000 0.621 168 G HN 0.728 nan 8.290 nan 0.000 0.506 169 E N 0.196 120.381 120.200 -0.025 0.000 2.373 169 E HA 0.457 4.807 4.350 0.000 0.000 0.267 169 E C -0.559 175.975 176.600 -0.111 0.000 1.032 169 E CA 0.025 56.353 56.400 -0.120 0.000 0.889 169 E CB 2.650 32.233 29.700 -0.196 0.000 0.984 169 E HN 0.444 nan 8.360 nan 0.000 0.425 170 V N 5.240 125.054 119.914 -0.167 0.000 2.380 170 V HA 0.238 4.358 4.120 0.000 0.000 0.286 170 V C -1.500 174.587 176.094 -0.013 0.000 1.015 170 V CA -0.507 61.781 62.300 -0.021 0.000 0.834 170 V CB 0.020 31.852 31.823 0.015 0.000 1.009 170 V HN 0.525 nan 8.190 nan 0.000 0.428 171 Y N 3.486 123.969 120.300 0.304 0.000 2.301 171 Y HA 0.652 5.202 4.550 0.000 0.000 0.328 171 Y C 1.027 177.193 175.900 0.443 0.000 1.242 171 Y CA -0.054 58.283 58.100 0.396 0.000 1.323 171 Y CB 1.607 40.315 38.460 0.413 0.000 1.266 171 Y HN 0.546 nan 8.280 nan 0.000 0.527 172 T N 1.221 116.176 114.554 0.667 0.000 2.971 172 T HA 0.238 4.588 4.350 0.000 0.000 0.304 172 T C -1.551 173.287 174.700 0.231 0.000 1.038 172 T CA -0.653 61.682 62.100 0.393 0.000 1.007 172 T CB 1.011 70.008 68.868 0.216 0.000 1.055 172 T HN 0.759 nan 8.240 nan 0.000 0.451 173 c N 4.372 122.895 118.600 -0.127 0.000 2.239 173 c HA 0.604 5.174 4.570 0.000 0.000 0.325 173 c C 0.142 174.116 174.090 -0.194 0.000 1.231 173 c CA -0.339 55.686 56.329 -0.507 0.000 1.652 173 c CB -0.541 41.517 42.510 -0.752 0.000 2.284 173 c HN 0.956 nan 8.230 nan 0.000 0.499 174 Q N 4.686 124.440 119.800 -0.076 0.000 2.307 174 Q HA 0.672 5.012 4.340 0.000 0.000 0.262 174 Q C -1.499 174.463 176.000 -0.063 0.000 0.961 174 Q CA -0.390 55.402 55.803 -0.019 0.000 0.882 174 Q CB 1.448 30.257 28.738 0.118 0.000 1.264 174 Q HN 0.685 nan 8.270 nan 0.000 0.446 175 V N 4.274 124.138 119.914 -0.082 0.000 2.444 175 V HA 0.354 4.474 4.120 0.000 0.000 0.294 175 V C -0.847 175.204 176.094 -0.072 0.000 1.022 175 V CA -0.692 61.545 62.300 -0.106 0.000 0.850 175 V CB 1.698 33.434 31.823 -0.145 0.000 0.992 175 V HN 0.837 nan 8.190 nan 0.000 0.426 176 E N 4.178 124.340 120.200 -0.064 0.000 2.158 176 E HA 0.557 4.907 4.350 0.000 0.000 0.271 176 E C -0.953 175.635 176.600 -0.020 0.000 0.911 176 E CA -0.500 55.878 56.400 -0.036 0.000 0.767 176 E CB 1.706 31.386 29.700 -0.033 0.000 1.120 176 E HN 0.726 nan 8.360 nan 0.000 0.405 177 H N 3.206 122.202 119.070 -0.125 0.000 3.046 177 H HA 0.180 4.736 4.556 0.000 0.000 0.363 177 H C -2.365 172.920 175.328 -0.071 0.000 1.203 177 H CA -2.059 53.906 56.048 -0.140 0.000 1.169 177 H CB 2.278 31.912 29.762 -0.213 0.000 1.851 177 H HN 0.204 nan 8.280 nan 0.000 0.546 178 P HA -0.171 nan 4.420 nan 0.000 0.219 178 P C 1.197 178.448 177.300 -0.083 0.000 1.144 178 P CA 1.977 64.883 63.100 -0.323 0.000 0.806 178 P CB 0.177 31.632 31.700 -0.408 0.000 0.771 179 S N -2.529 113.255 115.700 0.141 0.000 2.562 179 S HA 0.083 4.553 4.470 0.000 0.000 0.221 179 S C 0.606 175.293 174.600 0.145 0.000 0.975 179 S CA -0.128 58.210 58.200 0.229 0.000 0.918 179 S CB -0.430 62.993 63.200 0.371 0.000 0.772 179 S HN -0.014 nan 8.310 nan 0.000 0.531 180 V N 2.117 122.099 119.914 0.113 0.000 2.686 180 V HA 0.408 4.528 4.120 0.000 0.000 0.306 180 V C 1.134 177.243 176.094 0.026 0.000 1.065 180 V CA -0.079 62.258 62.300 0.061 0.000 0.894 180 V CB 2.077 33.934 31.823 0.057 0.000 1.004 180 V HN 0.531 nan 8.190 nan 0.000 0.424 181 T N 1.764 116.327 114.554 0.016 0.000 2.942 181 T HA 0.095 4.446 4.350 0.000 0.000 0.265 181 T C 0.696 175.394 174.700 -0.003 0.000 1.062 181 T CA 0.635 62.736 62.100 0.003 0.000 1.139 181 T CB -0.015 68.855 68.868 0.003 0.000 0.883 181 T HN 0.503 nan 8.240 nan 0.000 0.468 182 S N 2.754 118.452 115.700 -0.003 0.000 2.502 182 S HA 0.524 4.994 4.470 0.000 0.000 0.304 182 S C -2.727 171.864 174.600 -0.015 0.000 1.097 182 S CA -1.331 56.862 58.200 -0.012 0.000 1.045 182 S CB 1.690 64.882 63.200 -0.013 0.000 1.019 182 S HN 0.283 nan 8.310 nan 0.000 0.481 183 P HA -0.012 nan 4.420 nan 0.000 0.263 183 P C -0.888 176.390 177.300 -0.036 0.000 1.168 183 P CA -0.345 62.736 63.100 -0.031 0.000 0.759 183 P CB 0.293 31.971 31.700 -0.037 0.000 0.782 184 L N 3.723 124.923 121.223 -0.038 0.000 2.395 184 L HA 0.439 4.779 4.340 0.000 0.000 0.269 184 L C 1.111 177.951 176.870 -0.051 0.000 1.133 184 L CA 0.802 55.620 54.840 -0.038 0.000 0.812 184 L CB 0.701 42.736 42.059 -0.040 0.000 1.125 184 L HN 0.591 nan 8.230 nan 0.000 0.452 185 T N -0.169 114.361 114.554 -0.041 0.000 2.933 185 T HA 0.787 5.137 4.350 0.000 0.000 0.305 185 T C -0.977 173.716 174.700 -0.011 0.000 1.092 185 T CA -0.762 61.313 62.100 -0.042 0.000 1.008 185 T CB 1.439 70.274 68.868 -0.054 0.000 1.102 185 T HN 0.187 nan 8.240 nan 0.000 0.469 186 V N 2.183 122.099 119.914 0.002 0.000 2.577 186 V HA 0.487 4.607 4.120 0.000 0.000 0.303 186 V C -0.347 175.821 176.094 0.124 0.000 1.042 186 V CA -0.814 61.520 62.300 0.057 0.000 0.872 186 V CB 1.777 33.633 31.823 0.054 0.000 0.998 186 V HN 1.000 nan 8.190 nan 0.000 0.423 187 E N 3.604 123.901 120.200 0.162 0.000 2.232 187 E HA 0.433 4.783 4.350 0.000 0.000 0.265 187 E C -1.252 175.567 176.600 0.364 0.000 1.001 187 E CA -0.710 55.833 56.400 0.238 0.000 0.870 187 E CB 2.594 32.383 29.700 0.148 0.000 1.175 187 E HN 0.694 nan 8.360 nan 0.000 0.407 188 W N 2.701 124.130 121.300 0.215 0.000 2.728 188 W HA 0.229 4.889 4.660 0.000 0.000 0.324 188 W C -1.264 175.386 176.519 0.218 0.000 1.012 188 W CA -0.613 56.860 57.345 0.215 0.000 1.279 188 W CB 0.920 30.536 29.460 0.260 0.000 1.289 188 W HN 0.439 nan 8.180 nan 0.000 0.418 189 R N 3.864 124.184 120.500 -0.300 0.000 2.370 189 R HA 0.346 4.686 4.340 0.000 0.000 0.309 189 R C 0.706 176.759 176.300 -0.412 0.000 1.059 189 R CA 0.095 56.043 56.100 -0.253 0.000 0.981 189 R CB 0.738 30.892 30.300 -0.242 0.000 0.972 189 R HN 0.501 nan 8.270 nan 0.000 0.437 190 A N 0.000 122.804 122.820 -0.026 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.118 52.037 0.134 0.000 0.836 190 A CB 0.000 19.163 19.000 0.272 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486