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 2o5y_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKFLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FILKISRVEA EDLGVYFcFQ STHFFPTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.498 176.600 -0.171 0.000 1.382 1 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 2 L N 1.302 122.367 121.223 -0.264 0.000 2.453 2 L HA 0.731 5.071 4.340 0.000 0.000 0.261 2 L C -0.353 176.414 176.870 -0.171 0.000 1.179 2 L CA -0.463 54.242 54.840 -0.226 0.000 0.813 2 L CB 0.731 42.613 42.059 -0.295 0.000 1.110 2 L HN 0.167 nan 8.230 nan 0.000 0.466 3 V N 2.098 121.947 119.914 -0.109 0.000 2.628 3 V HA 0.566 4.686 4.120 0.000 0.000 0.306 3 V C 0.114 176.184 176.094 -0.040 0.000 1.045 3 V CA -0.572 61.695 62.300 -0.055 0.000 0.905 3 V CB 1.684 33.494 31.823 -0.020 0.000 0.997 3 V HN 0.785 nan 8.190 nan 0.000 0.436 4 M N 3.003 122.599 119.600 -0.006 0.000 2.046 4 M HA 0.372 4.852 4.480 0.000 0.000 0.309 4 M C -0.492 175.846 176.300 0.064 0.000 0.935 4 M CA -0.053 55.255 55.300 0.014 0.000 0.915 4 M CB 1.591 34.190 32.600 -0.001 0.000 1.474 4 M HN 0.692 nan 8.290 nan 0.000 0.415 5 T N 3.374 117.969 114.554 0.068 0.000 2.799 5 T HA 0.462 4.812 4.350 0.000 0.000 0.286 5 T C 0.018 174.790 174.700 0.120 0.000 0.973 5 T CA -0.427 61.726 62.100 0.089 0.000 1.035 5 T CB 1.474 70.385 68.868 0.070 0.000 0.932 5 T HN 0.496 nan 8.240 nan 0.000 0.469 6 Q N 1.576 121.459 119.800 0.138 0.000 2.309 6 Q HA 0.601 4.941 4.340 0.000 0.000 0.264 6 Q C -0.723 175.357 176.000 0.133 0.000 1.008 6 Q CA -0.783 55.122 55.803 0.170 0.000 0.853 6 Q CB 1.967 30.829 28.738 0.206 0.000 1.314 6 Q HN 0.620 nan 8.270 nan 0.000 0.448 7 T N 1.801 116.435 114.554 0.133 0.000 2.912 7 T HA 0.504 4.854 4.350 0.000 0.000 0.299 7 T C -2.530 172.219 174.700 0.082 0.000 1.052 7 T CA -1.426 60.729 62.100 0.092 0.000 0.996 7 T CB 1.689 70.601 68.868 0.073 0.000 1.070 7 T HN 0.368 nan 8.240 nan 0.000 0.465 8 P HA 0.257 nan 4.420 nan 0.000 0.286 8 P C 0.666 178.004 177.300 0.063 0.000 1.293 8 P CA -0.620 62.512 63.100 0.054 0.000 0.770 8 P CB 0.735 32.459 31.700 0.040 0.000 1.206 9 L N -1.055 120.202 121.223 0.056 0.000 2.313 9 L HA 0.168 4.508 4.340 0.000 0.000 0.214 9 L C 0.671 177.571 176.870 0.049 0.000 1.119 9 L CA 1.470 56.343 54.840 0.055 0.000 0.809 9 L CB -0.671 41.420 42.059 0.052 0.000 0.933 9 L HN 0.328 nan 8.230 nan 0.000 0.449 10 S N -0.585 115.144 115.700 0.048 0.000 2.668 10 S HA 0.529 4.999 4.470 0.000 0.000 0.277 10 S C -1.545 173.083 174.600 0.046 0.000 1.170 10 S CA -0.587 57.643 58.200 0.051 0.000 0.994 10 S CB 0.852 64.082 63.200 0.050 0.000 1.051 10 S HN 0.055 nan 8.310 nan 0.000 0.484 11 L N 7.459 128.711 121.223 0.047 0.000 2.388 11 L HA 0.662 5.002 4.340 0.000 0.000 0.267 11 L C -2.618 174.275 176.870 0.038 0.000 0.995 11 L CA -1.601 53.257 54.840 0.031 0.000 0.864 11 L CB 1.772 43.836 42.059 0.009 0.000 1.216 11 L HN 0.354 nan 8.230 nan 0.000 0.430 12 P HA 0.268 nan 4.420 nan 0.000 0.281 12 P C -1.175 176.142 177.300 0.029 0.000 1.252 12 P CA -0.082 63.051 63.100 0.055 0.000 0.778 12 P CB 1.934 33.676 31.700 0.071 0.000 0.895 13 V N 2.687 122.613 119.914 0.021 0.000 2.971 13 V HA 0.499 4.620 4.120 0.000 0.000 0.309 13 V C -0.506 175.581 176.094 -0.013 0.000 1.130 13 V CA -0.523 61.773 62.300 -0.007 0.000 0.964 13 V CB 2.458 34.261 31.823 -0.033 0.000 1.029 13 V HN 0.612 nan 8.190 nan 0.000 0.427 14 S N 5.762 121.447 115.700 -0.024 0.000 2.693 14 S HA 0.674 5.144 4.470 0.000 0.000 0.276 14 S C -0.566 174.004 174.600 -0.049 0.000 1.192 14 S CA -0.764 57.414 58.200 -0.037 0.000 0.994 14 S CB 1.006 64.187 63.200 -0.032 0.000 1.012 14 S HN 0.699 nan 8.310 nan 0.000 0.550 15 L N 1.608 122.797 121.223 -0.058 0.000 2.453 15 L HA 0.358 4.698 4.340 0.000 0.000 0.272 15 L C 1.713 178.550 176.870 -0.056 0.000 1.182 15 L CA 1.169 55.974 54.840 -0.058 0.000 0.858 15 L CB -1.008 41.017 42.059 -0.058 0.000 1.120 15 L HN 1.153 nan 8.230 nan 0.000 0.474 16 G N 2.062 110.824 108.800 -0.063 0.000 2.284 16 G HA2 -0.242 3.719 3.960 0.000 0.000 0.247 16 G HA3 -0.242 3.719 3.960 0.000 0.000 0.247 16 G C 0.338 175.198 174.900 -0.067 0.000 1.012 16 G CA 0.148 45.211 45.100 -0.063 0.000 0.618 16 G HN 0.564 nan 8.290 nan 0.000 0.521 17 D N 0.530 120.892 120.400 -0.065 0.000 2.384 17 D HA 0.504 5.144 4.640 0.000 0.000 0.244 17 D C 0.767 177.014 176.300 -0.088 0.000 1.251 17 D CA 0.223 54.184 54.000 -0.066 0.000 0.961 17 D CB 0.550 41.319 40.800 -0.052 0.000 1.116 17 D HN 0.623 nan 8.370 nan 0.000 0.484 18 Q N -0.433 119.314 119.800 -0.088 0.000 2.215 18 Q HA 0.631 4.972 4.340 0.000 0.000 0.256 18 Q C -1.722 174.210 176.000 -0.113 0.000 0.972 18 Q CA -0.904 54.831 55.803 -0.112 0.000 0.889 18 Q CB 1.422 30.100 28.738 -0.099 0.000 1.281 18 Q HN 0.419 nan 8.270 nan 0.000 0.456 19 A N 1.932 124.663 122.820 -0.149 0.000 2.393 19 A HA 0.634 4.955 4.320 0.000 0.000 0.306 19 A C -1.275 176.206 177.584 -0.172 0.000 1.050 19 A CA -0.651 51.296 52.037 -0.151 0.000 0.724 19 A CB 2.195 21.087 19.000 -0.181 0.000 1.248 19 A HN 0.598 nan 8.150 nan 0.000 0.424 20 S N 1.688 117.307 115.700 -0.134 0.000 2.669 20 S HA 0.508 4.978 4.470 0.000 0.000 0.315 20 S C -0.602 173.932 174.600 -0.110 0.000 1.106 20 S CA -0.192 57.931 58.200 -0.129 0.000 1.107 20 S CB 0.205 63.358 63.200 -0.078 0.000 0.990 20 S HN 0.528 nan 8.310 nan 0.000 0.471 21 I N 3.471 123.940 120.570 -0.168 0.000 2.365 21 I HA 0.354 4.524 4.170 0.000 0.000 0.291 21 I C 0.639 176.773 176.117 0.028 0.000 1.004 21 I CA 0.184 61.439 61.300 -0.075 0.000 1.311 21 I CB 1.490 39.414 38.000 -0.126 0.000 1.401 21 I HN 0.591 nan 8.210 nan 0.000 0.491 22 S N 4.930 120.718 115.700 0.147 0.000 2.621 22 S HA 0.749 5.220 4.470 0.000 0.000 0.302 22 S C -0.763 174.042 174.600 0.342 0.000 1.093 22 S CA -0.754 57.590 58.200 0.240 0.000 1.017 22 S CB 1.899 65.180 63.200 0.135 0.000 1.077 22 S HN 0.778 nan 8.310 nan 0.000 0.517 23 c N 3.502 122.327 118.600 0.374 0.000 2.620 23 c HA 0.690 5.260 4.570 0.000 0.000 0.356 23 c C -0.493 173.742 174.090 0.242 0.000 1.082 23 c CA -0.500 56.008 56.329 0.298 0.000 1.293 23 c CB 0.107 42.775 42.510 0.263 0.000 1.836 23 c HN 0.992 nan 8.230 nan 0.000 0.453 24 R N 3.006 123.599 120.500 0.154 0.000 2.606 24 R HA 0.837 5.177 4.340 0.000 0.000 0.249 24 R C -0.217 176.141 176.300 0.096 0.000 1.127 24 R CA -0.445 55.720 56.100 0.109 0.000 1.133 24 R CB 1.207 31.543 30.300 0.060 0.000 1.243 24 R HN 0.769 nan 8.270 nan 0.000 0.558 25 S N -1.317 114.422 115.700 0.064 0.000 2.535 25 S HA 0.118 4.588 4.470 0.000 0.000 0.272 25 S C 0.713 175.309 174.600 -0.007 0.000 1.149 25 S CA -0.082 58.136 58.200 0.030 0.000 0.888 25 S CB 1.376 64.617 63.200 0.068 0.000 1.110 25 S HN 0.630 nan 8.310 nan 0.000 0.463 26 S N 2.733 118.406 115.700 -0.044 0.000 2.402 26 S HA -0.012 4.458 4.470 0.000 0.000 0.229 26 S C 1.162 175.719 174.600 -0.071 0.000 1.021 26 S CA 1.744 59.911 58.200 -0.055 0.000 0.974 26 S CB -0.420 62.739 63.200 -0.068 0.000 0.800 26 S HN 1.458 nan 8.310 nan 0.000 0.484 27 S N 0.528 116.222 115.700 -0.010 0.000 2.483 27 S HA 0.119 4.589 4.470 0.000 0.000 0.280 27 S C 1.114 175.728 174.600 0.024 0.000 1.059 27 S CA 0.028 58.232 58.200 0.007 0.000 1.359 27 S CB -1.163 62.033 63.200 -0.006 0.000 1.171 27 S HN 0.764 nan 8.310 nan 0.000 0.625 28 N N 1.831 120.555 118.700 0.039 0.000 2.461 28 N HA 0.233 4.974 4.740 0.000 0.000 0.188 28 N C 1.368 176.916 175.510 0.064 0.000 1.134 28 N CA 0.848 53.931 53.050 0.056 0.000 0.878 28 N CB 0.142 38.673 38.487 0.075 0.000 0.972 28 N HN 0.640 nan 8.380 nan 0.000 0.456 29 G N 0.301 109.138 108.800 0.062 0.000 2.238 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 29 G C -0.391 174.529 174.900 0.034 0.000 0.996 29 G CA -0.269 44.858 45.100 0.045 0.000 0.632 29 G HN 0.516 nan 8.290 nan 0.000 0.503 30 N N 0.319 119.045 118.700 0.045 0.000 2.489 30 N HA 0.580 5.320 4.740 0.000 0.000 0.284 30 N C -0.770 174.694 175.510 -0.077 0.000 1.158 30 N CA -0.065 52.933 53.050 -0.086 0.000 0.965 30 N CB 1.100 39.397 38.487 -0.317 0.000 1.195 30 N HN 0.068 nan 8.380 nan 0.000 0.506 31 T N 1.506 115.951 114.554 -0.182 0.000 2.770 31 T HA 0.222 4.572 4.350 0.000 0.000 0.283 31 T C -0.830 173.678 174.700 -0.320 0.000 0.988 31 T CA -0.285 61.744 62.100 -0.119 0.000 0.957 31 T CB 0.108 68.977 68.868 0.001 0.000 0.930 31 T HN 0.351 nan 8.240 nan 0.000 0.443 32 Y N 3.333 123.527 120.300 -0.175 0.000 2.849 32 Y HA 0.384 4.934 4.550 0.000 0.000 0.356 32 Y C 0.112 175.626 175.900 -0.644 0.000 1.236 32 Y CA -0.786 57.153 58.100 -0.268 0.000 1.508 32 Y CB 0.310 38.733 38.460 -0.062 0.000 1.619 32 Y HN 0.314 nan 8.280 nan 0.000 0.513 33 L N 3.645 124.412 121.223 -0.759 0.000 2.307 33 L HA 0.503 4.843 4.340 0.000 0.000 0.284 33 L C -0.855 175.470 176.870 -0.909 0.000 1.023 33 L CA -0.203 54.112 54.840 -0.875 0.000 0.810 33 L CB 0.775 42.176 42.059 -1.097 0.000 1.231 33 L HN 0.443 nan 8.230 nan 0.000 0.423 34 H N 2.895 121.841 119.070 -0.207 0.000 2.907 34 H HA 0.411 4.967 4.556 0.000 0.000 0.361 34 H C -1.619 173.568 175.328 -0.235 0.000 1.194 34 H CA -0.490 55.534 56.048 -0.040 0.000 1.152 34 H CB 1.619 31.522 29.762 0.236 0.000 1.867 34 H HN 0.555 nan 8.280 nan 0.000 0.561 35 W N 0.651 121.992 121.300 0.069 0.000 2.883 35 W HA 0.447 5.107 4.660 0.000 0.000 0.335 35 W C -1.148 175.271 176.519 -0.167 0.000 1.083 35 W CA -0.580 56.819 57.345 0.090 0.000 1.233 35 W CB 1.009 30.564 29.460 0.159 0.000 1.412 35 W HN 0.368 nan 8.180 nan 0.000 0.490 36 Y N 2.470 123.129 120.300 0.599 0.000 2.509 36 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 36 Y C -0.361 175.730 175.900 0.318 0.000 1.038 36 Y CA -1.455 56.894 58.100 0.414 0.000 1.089 36 Y CB 1.475 40.132 38.460 0.329 0.000 1.241 36 Y HN 0.193 nan 8.280 nan 0.000 0.468 37 L N 2.597 123.959 121.223 0.232 0.000 2.333 37 L HA 0.489 4.829 4.340 0.000 0.000 0.280 37 L C -0.900 175.970 176.870 0.002 0.000 1.004 37 L CA -0.655 54.105 54.840 -0.133 0.000 0.820 37 L CB 1.740 43.557 42.059 -0.403 0.000 1.247 37 L HN 0.737 nan 8.230 nan 0.000 0.416 38 Q N 4.542 124.346 119.800 0.007 0.000 2.394 38 Q HA 0.368 4.708 4.340 0.000 0.000 0.259 38 Q C -0.993 175.001 176.000 -0.009 0.000 1.021 38 Q CA -0.584 55.253 55.803 0.056 0.000 0.805 38 Q CB 0.952 29.809 28.738 0.197 0.000 1.226 38 Q HN 0.639 nan 8.270 nan 0.000 0.476 39 K N 4.005 124.394 120.400 -0.018 0.000 2.237 39 K HA 0.298 4.618 4.320 0.000 0.000 0.270 39 K C -2.329 174.273 176.600 0.004 0.000 1.015 39 K CA -1.752 54.527 56.287 -0.014 0.000 0.949 39 K CB 0.460 32.956 32.500 -0.008 0.000 0.976 39 K HN 0.457 nan 8.250 nan 0.000 0.472 40 P HA -0.194 nan 4.420 nan 0.000 0.259 40 P C 0.755 178.060 177.300 0.008 0.000 1.155 40 P CA 1.312 64.420 63.100 0.013 0.000 0.759 40 P CB 0.242 31.949 31.700 0.011 0.000 0.753 41 G N 2.549 111.354 108.800 0.008 0.000 2.507 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 41 G C 0.236 175.132 174.900 -0.007 0.000 1.119 41 G CA 0.089 45.190 45.100 0.001 0.000 0.664 41 G HN 0.606 nan 8.290 nan 0.000 0.516 42 Q N 1.142 120.938 119.800 -0.005 0.000 2.396 42 Q HA 0.544 4.884 4.340 0.000 0.000 0.221 42 Q C 0.556 176.543 176.000 -0.022 0.000 1.025 42 Q CA 0.178 55.974 55.803 -0.011 0.000 0.946 42 Q CB 0.826 29.562 28.738 -0.003 0.000 1.224 42 Q HN 0.598 nan 8.270 nan 0.000 0.539 43 S N 0.731 116.411 115.700 -0.033 0.000 2.584 43 S HA 0.344 4.814 4.470 0.000 0.000 0.273 43 S C -2.316 172.260 174.600 -0.040 0.000 1.311 43 S CA -1.381 56.785 58.200 -0.058 0.000 1.034 43 S CB 0.295 63.453 63.200 -0.069 0.000 0.939 43 S HN 0.324 nan 8.310 nan 0.000 0.513 44 P HA 0.115 nan 4.420 nan 0.000 0.269 44 P C -0.545 176.786 177.300 0.052 0.000 1.205 44 P CA 0.059 63.152 63.100 -0.010 0.000 0.780 44 P CB 0.341 31.959 31.700 -0.136 0.000 0.858 45 K N 1.740 122.231 120.400 0.152 0.000 2.345 45 K HA 0.369 4.690 4.320 0.000 0.000 0.255 45 K C -0.748 176.063 176.600 0.352 0.000 0.934 45 K CA -0.803 55.593 56.287 0.182 0.000 0.801 45 K CB 0.951 33.511 32.500 0.100 0.000 1.137 45 K HN 0.306 nan 8.250 nan 0.000 0.424 46 F N 4.013 123.998 119.950 0.058 0.000 2.533 46 F HA -0.017 4.510 4.527 0.000 0.000 0.378 46 F C 0.679 176.413 175.800 -0.110 0.000 1.070 46 F CA -0.390 57.520 58.000 -0.151 0.000 1.172 46 F CB 0.180 38.815 39.000 -0.607 0.000 1.085 46 F HN 0.411 nan 8.300 nan 0.000 0.552 47 L N 5.789 126.968 121.223 -0.075 0.000 2.416 47 L HA 0.275 4.615 4.340 0.000 0.000 0.188 47 L C 0.290 177.035 176.870 -0.210 0.000 1.145 47 L CA 0.893 55.647 54.840 -0.144 0.000 0.826 47 L CB -0.263 41.757 42.059 -0.065 0.000 1.064 47 L HN 0.292 nan 8.230 nan 0.000 0.490 48 I N -0.457 120.047 120.570 -0.109 0.000 2.545 48 I HA 0.266 4.437 4.170 0.000 0.000 0.292 48 I C -1.016 175.136 176.117 0.058 0.000 1.040 48 I CA -0.744 60.532 61.300 -0.041 0.000 1.068 48 I CB 1.559 39.675 38.000 0.194 0.000 1.251 48 I HN 0.169 nan 8.210 nan 0.000 0.424 49 Y N 2.570 122.902 120.300 0.052 0.000 2.536 49 Y HA 0.537 5.087 4.550 0.000 0.000 0.347 49 Y C 0.219 176.262 175.900 0.238 0.000 1.000 49 Y CA -1.586 56.759 58.100 0.409 0.000 1.051 49 Y CB 1.083 39.789 38.460 0.410 0.000 1.259 49 Y HN 0.510 nan 8.280 nan 0.000 0.468 50 K N 2.724 123.303 120.400 0.299 0.000 3.490 50 K HA -0.236 4.085 4.320 0.000 0.000 0.273 50 K C 0.342 176.866 176.600 -0.127 0.000 0.916 50 K CA 0.947 57.201 56.287 -0.056 0.000 0.718 50 K CB -1.455 31.063 32.500 0.031 0.000 1.477 50 K HN 0.967 nan 8.250 nan 0.000 0.452 51 V N -2.739 117.086 119.914 -0.148 0.000 0.473 51 V HA -0.435 3.685 4.120 0.000 0.000 0.092 51 V C 1.028 177.152 176.094 0.050 0.000 2.433 51 V CA 2.615 64.894 62.300 -0.035 0.000 3.661 51 V CB -1.312 30.534 31.823 0.038 0.000 0.941 51 V HN 0.869 nan 8.190 nan 0.000 0.987 52 S N -0.949 114.725 115.700 -0.044 0.000 2.952 52 S HA 0.348 4.818 4.470 0.000 0.000 0.251 52 S C -0.139 174.367 174.600 -0.158 0.000 1.021 52 S CA -0.187 57.983 58.200 -0.049 0.000 1.067 52 S CB 0.130 63.323 63.200 -0.011 0.000 1.002 52 S HN 0.679 nan 8.310 nan 0.000 0.574 53 N N 2.371 120.860 118.700 -0.352 0.000 2.424 53 N HA 0.322 5.062 4.740 0.000 0.000 0.271 53 N C -0.736 174.506 175.510 -0.447 0.000 0.985 53 N CA -0.427 52.300 53.050 -0.537 0.000 0.921 53 N CB 1.416 39.212 38.487 -1.152 0.000 1.149 53 N HN 0.298 nan 8.380 nan 0.000 0.492 54 R N 1.163 121.548 120.500 -0.191 0.000 2.522 54 R HA 0.037 4.377 4.340 0.000 0.000 0.284 54 R C 0.241 176.549 176.300 0.013 0.000 1.032 54 R CA 0.013 56.068 56.100 -0.076 0.000 1.049 54 R CB 0.240 30.530 30.300 -0.017 0.000 0.956 54 R HN 0.446 nan 8.270 nan 0.000 0.422 55 F N 2.124 121.994 119.950 -0.133 0.000 2.406 55 F HA 0.084 4.611 4.527 0.000 0.000 0.327 55 F C 0.582 176.369 175.800 -0.021 0.000 1.153 55 F CA -0.471 57.484 58.000 -0.075 0.000 1.218 55 F CB 0.757 39.489 39.000 -0.446 0.000 1.215 55 F HN 0.593 nan 8.300 nan 0.000 0.570 56 S N 2.747 117.861 115.700 -0.977 0.000 2.558 56 S HA 0.387 4.858 4.470 0.000 0.000 0.288 56 S C 0.985 175.334 174.600 -0.417 0.000 1.318 56 S CA 0.014 57.843 58.200 -0.619 0.000 1.056 56 S CB 0.356 63.191 63.200 -0.608 0.000 0.853 56 S HN 2.009 nan 8.310 nan 0.000 0.505 57 G N 1.477 110.172 108.800 -0.175 0.000 2.284 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 57 G C 0.139 175.041 174.900 0.004 0.000 1.012 57 G CA -0.031 45.033 45.100 -0.060 0.000 0.618 57 G HN 1.440 nan 8.290 nan 0.000 0.521 58 V N 4.340 124.259 119.914 0.007 0.000 2.485 58 V HA 0.339 4.459 4.120 0.000 0.000 0.287 58 V C -0.602 175.546 176.094 0.090 0.000 1.022 58 V CA -0.760 61.559 62.300 0.031 0.000 1.067 58 V CB 0.612 32.431 31.823 -0.007 0.000 0.967 58 V HN 0.349 nan 8.190 nan 0.000 0.479 59 P HA 0.057 nan 4.420 nan 0.000 0.271 59 P C 0.408 177.826 177.300 0.197 0.000 1.238 59 P CA -0.182 63.031 63.100 0.188 0.000 0.794 59 P CB 0.885 32.723 31.700 0.230 0.000 0.959 60 D N -0.400 120.060 120.400 0.100 0.000 2.277 60 D HA -0.068 4.573 4.640 0.000 0.000 0.208 60 D C 1.850 178.166 176.300 0.026 0.000 0.962 60 D CA 0.657 54.690 54.000 0.056 0.000 0.865 60 D CB 0.019 40.830 40.800 0.019 0.000 0.939 60 D HN 0.428 nan 8.370 nan 0.000 0.510 61 R N -0.669 119.819 120.500 -0.020 0.000 2.307 61 R HA 0.021 4.361 4.340 0.000 0.000 0.199 61 R C 0.136 176.273 176.300 -0.272 0.000 1.000 61 R CA 0.108 56.115 56.100 -0.156 0.000 1.023 61 R CB -0.486 29.675 30.300 -0.232 0.000 0.908 61 R HN -0.006 nan 8.270 nan 0.000 0.473 62 F N 2.238 122.159 119.950 -0.049 0.000 2.410 62 F HA 0.265 4.792 4.527 0.000 0.000 0.348 62 F C 0.539 176.286 175.800 -0.089 0.000 1.106 62 F CA -0.188 57.766 58.000 -0.077 0.000 1.163 62 F CB 1.491 40.467 39.000 -0.041 0.000 1.129 62 F HN 0.073 nan 8.300 nan 0.000 0.516 63 S N 1.295 117.016 115.700 0.035 0.000 2.556 63 S HA 0.906 5.376 4.470 0.000 0.000 0.271 63 S C -0.693 173.870 174.600 -0.060 0.000 1.135 63 S CA -0.859 57.336 58.200 -0.008 0.000 0.858 63 S CB 1.658 64.844 63.200 -0.024 0.000 1.114 63 S HN 0.903 nan 8.310 nan 0.000 0.468 64 G N 0.217 109.002 108.800 -0.026 0.000 2.537 64 G HA2 0.834 4.795 3.960 0.000 0.000 0.308 64 G HA3 0.834 4.795 3.960 0.000 0.000 0.308 64 G C -0.592 174.357 174.900 0.083 0.000 1.237 64 G CA -0.355 44.756 45.100 0.019 0.000 0.968 64 G HN 1.743 nan 8.290 nan 0.000 0.481 65 S N -1.514 114.287 115.700 0.168 0.000 2.755 65 S HA 0.918 5.388 4.470 0.000 0.000 0.286 65 S C 0.020 174.776 174.600 0.259 0.000 1.207 65 S CA 0.249 58.544 58.200 0.160 0.000 0.892 65 S CB 1.185 64.425 63.200 0.066 0.000 1.240 65 S HN 2.703 nan 8.310 nan 0.000 0.525 66 G N -0.134 108.737 108.800 0.119 0.000 2.541 66 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 66 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 66 G C -0.538 174.273 174.900 -0.149 0.000 1.286 66 G CA 0.052 45.104 45.100 -0.079 0.000 0.894 66 G HN 2.282 nan 8.290 nan 0.000 0.575 67 S N -1.073 114.355 115.700 -0.453 0.000 2.596 67 S HA 0.972 5.442 4.470 0.000 0.000 0.270 67 S C 1.177 175.520 174.600 -0.429 0.000 1.155 67 S CA 0.623 58.659 58.200 -0.274 0.000 0.827 67 S CB 1.423 64.573 63.200 -0.083 0.000 1.130 67 S HN 2.992 nan 8.310 nan 0.000 0.467 68 G N 1.650 110.385 108.800 -0.108 0.000 3.181 68 G HA2 -0.398 3.563 3.960 0.000 0.000 0.322 68 G HA3 -0.398 3.563 3.960 0.000 0.000 0.322 68 G C 0.928 175.814 174.900 -0.022 0.000 1.246 68 G CA 1.883 46.960 45.100 -0.038 0.000 0.989 68 G HN 2.142 nan 8.290 nan 0.000 0.607 69 T N -2.387 112.075 114.554 -0.155 0.000 3.003 69 T HA 0.459 4.809 4.350 0.000 0.000 0.261 69 T C -0.056 174.555 174.700 -0.148 0.000 1.003 69 T CA 0.989 63.055 62.100 -0.056 0.000 0.917 69 T CB 0.762 69.609 68.868 -0.035 0.000 1.084 69 T HN 0.456 nan 8.240 nan 0.000 0.522 70 D N 0.949 121.045 120.400 -0.507 0.000 2.620 70 D HA 0.513 5.153 4.640 0.000 0.000 0.252 70 D C -1.466 174.437 176.300 -0.662 0.000 1.207 70 D CA -0.339 53.442 54.000 -0.365 0.000 0.884 70 D CB 1.513 42.190 40.800 -0.205 0.000 1.262 70 D HN 0.219 nan 8.370 nan 0.000 0.552 71 F N 1.247 121.266 119.950 0.116 0.000 2.551 71 F HA 0.538 5.065 4.527 0.000 0.000 0.316 71 F C 0.040 176.007 175.800 0.278 0.000 1.089 71 F CA -1.020 57.098 58.000 0.196 0.000 0.915 71 F CB 1.500 40.638 39.000 0.229 0.000 1.186 71 F HN 0.050 nan 8.300 nan 0.000 0.456 72 I N 3.364 124.149 120.570 0.359 0.000 2.530 72 I HA 0.425 4.595 4.170 0.000 0.000 0.297 72 I C -1.069 175.071 176.117 0.039 0.000 1.011 72 I CA -0.752 60.660 61.300 0.186 0.000 1.107 72 I CB 1.728 39.758 38.000 0.049 0.000 1.285 72 I HN 0.357 nan 8.210 nan 0.000 0.436 73 L N 6.263 127.263 121.223 -0.371 0.000 2.272 73 L HA 0.517 4.857 4.340 0.000 0.000 0.289 73 L C -0.636 175.987 176.870 -0.412 0.000 1.032 73 L CA -0.155 54.256 54.840 -0.715 0.000 0.810 73 L CB 0.543 41.647 42.059 -1.591 0.000 1.205 73 L HN 0.483 nan 8.230 nan 0.000 0.422 74 K N 6.285 126.518 120.400 -0.278 0.000 2.394 74 K HA 0.519 4.839 4.320 0.000 0.000 0.260 74 K C -1.117 175.335 176.600 -0.248 0.000 0.967 74 K CA -0.414 55.739 56.287 -0.224 0.000 0.855 74 K CB 1.262 33.673 32.500 -0.149 0.000 1.101 74 K HN 0.576 nan 8.250 nan 0.000 0.433 75 I N 3.319 123.698 120.570 -0.318 0.000 2.287 75 I HA 0.072 4.242 4.170 0.000 0.000 0.290 75 I C 0.723 176.643 176.117 -0.329 0.000 1.069 75 I CA -0.424 60.604 61.300 -0.453 0.000 1.237 75 I CB 0.962 38.636 38.000 -0.542 0.000 1.418 75 I HN 0.540 nan 8.210 nan 0.000 0.481 76 S N 5.491 121.022 115.700 -0.281 0.000 2.645 76 S HA 0.402 4.873 4.470 0.000 0.000 0.266 76 S C 0.626 175.103 174.600 -0.204 0.000 1.258 76 S CA -0.640 57.442 58.200 -0.197 0.000 0.990 76 S CB 0.695 63.807 63.200 -0.147 0.000 0.967 76 S HN 0.719 nan 8.310 nan 0.000 0.556 77 R N -0.134 120.280 120.500 -0.144 0.000 2.955 77 R HA -0.111 4.229 4.340 0.000 0.000 0.239 77 R C -0.499 175.714 176.300 -0.145 0.000 0.848 77 R CA 0.320 56.346 56.100 -0.124 0.000 0.586 77 R CB -2.191 28.048 30.300 -0.102 0.000 1.098 77 R HN 0.496 nan 8.270 nan 0.000 0.499 78 V N 1.164 120.990 119.914 -0.146 0.000 2.788 78 V HA -0.085 4.035 4.120 0.000 0.000 0.307 78 V C 1.076 177.116 176.094 -0.090 0.000 1.069 78 V CA 0.925 63.141 62.300 -0.141 0.000 1.173 78 V CB 0.982 32.736 31.823 -0.115 0.000 0.925 78 V HN 0.380 nan 8.190 nan 0.000 0.492 79 E N 1.886 122.046 120.200 -0.067 0.000 2.299 79 E HA 0.626 4.976 4.350 0.000 0.000 0.265 79 E C 0.813 177.412 176.600 -0.001 0.000 0.911 79 E CA -0.239 56.144 56.400 -0.029 0.000 0.789 79 E CB 1.803 31.494 29.700 -0.013 0.000 1.246 79 E HN 0.646 nan 8.360 nan 0.000 0.427 80 A N 1.842 124.657 122.820 -0.008 0.000 1.986 80 A HA -0.204 4.116 4.320 0.000 0.000 0.220 80 A C 1.419 179.013 177.584 0.016 0.000 1.171 80 A CA 1.782 53.813 52.037 -0.011 0.000 0.640 80 A CB -0.378 18.607 19.000 -0.025 0.000 0.811 80 A HN 0.624 nan 8.150 nan 0.000 0.451 81 E N -0.214 120.011 120.200 0.042 0.000 2.437 81 E HA -0.003 4.348 4.350 0.000 0.000 0.189 81 E C -0.334 176.339 176.600 0.121 0.000 1.054 81 E CA 0.338 56.777 56.400 0.064 0.000 0.874 81 E CB -0.249 29.488 29.700 0.061 0.000 1.011 81 E HN 0.504 nan 8.360 nan 0.000 0.474 82 D N 1.029 121.521 120.400 0.153 0.000 2.347 82 D HA 0.010 4.651 4.640 0.000 0.000 0.213 82 D C 0.988 177.452 176.300 0.274 0.000 0.985 82 D CA -0.130 54.042 54.000 0.287 0.000 0.879 82 D CB 0.135 41.097 40.800 0.269 0.000 0.919 82 D HN 0.167 nan 8.370 nan 0.000 0.526 83 L N 1.339 122.652 121.223 0.151 0.000 2.769 83 L HA 0.115 4.456 4.340 0.000 0.000 0.293 83 L C 0.676 177.594 176.870 0.079 0.000 1.224 83 L CA 1.461 56.365 54.840 0.107 0.000 0.906 83 L CB -0.722 41.362 42.059 0.041 0.000 1.193 83 L HN 0.305 nan 8.230 nan 0.000 0.488 84 G N 4.031 112.877 108.800 0.078 0.000 2.343 84 G HA2 0.232 4.193 3.960 0.000 0.000 0.289 84 G HA3 0.232 4.193 3.960 0.000 0.000 0.289 84 G C -1.707 173.178 174.900 -0.025 0.000 1.295 84 G CA -0.365 44.722 45.100 -0.021 0.000 0.869 84 G HN 0.476 nan 8.290 nan 0.000 0.522 85 V N 0.720 120.567 119.914 -0.112 0.000 2.398 85 V HA 0.560 4.680 4.120 0.000 0.000 0.286 85 V C -0.987 174.939 176.094 -0.280 0.000 1.026 85 V CA -0.625 61.580 62.300 -0.158 0.000 0.868 85 V CB 0.978 32.673 31.823 -0.213 0.000 0.982 85 V HN 0.560 nan 8.190 nan 0.000 0.443 86 Y N 4.526 124.742 120.300 -0.140 0.000 2.320 86 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 86 Y C -0.231 175.686 175.900 0.028 0.000 1.055 86 Y CA -0.508 57.639 58.100 0.079 0.000 1.143 86 Y CB 1.217 39.779 38.460 0.170 0.000 1.193 86 Y HN 0.503 nan 8.280 nan 0.000 0.477 87 F N 2.119 122.419 119.950 0.583 0.000 2.508 87 F HA 0.550 5.077 4.527 0.000 0.000 0.325 87 F C -0.119 175.975 175.800 0.490 0.000 1.090 87 F CA -1.223 57.093 58.000 0.526 0.000 0.945 87 F CB 1.143 40.445 39.000 0.504 0.000 1.156 87 F HN 0.486 nan 8.300 nan 0.000 0.463 88 c N 1.330 120.107 118.600 0.296 0.000 2.370 88 c HA 0.786 5.356 4.570 0.000 0.000 0.354 88 c C -0.676 173.453 174.090 0.065 0.000 1.218 88 c CA -1.166 54.962 56.329 -0.335 0.000 2.154 88 c CB 0.537 42.371 42.510 -1.126 0.000 2.391 88 c HN 0.745 nan 8.230 nan 0.000 0.540 89 F N 3.337 123.146 119.950 -0.235 0.000 2.536 89 F HA 0.566 5.093 4.527 0.000 0.000 0.322 89 F C -0.459 175.197 175.800 -0.240 0.000 1.144 89 F CA -0.483 57.342 58.000 -0.291 0.000 0.924 89 F CB 1.527 40.423 39.000 -0.173 0.000 1.181 89 F HN 0.860 nan 8.300 nan 0.000 0.438 90 Q N 2.745 122.109 119.800 -0.727 0.000 2.256 90 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 90 Q C -0.666 174.843 176.000 -0.819 0.000 0.936 90 Q CA -0.261 55.159 55.803 -0.638 0.000 0.903 90 Q CB 1.771 30.274 28.738 -0.391 0.000 1.263 90 Q HN 0.529 nan 8.270 nan 0.000 0.440 91 S N 0.358 115.783 115.700 -0.459 0.000 3.031 91 S HA 0.168 4.638 4.470 0.000 0.000 0.253 91 S C 0.322 174.790 174.600 -0.220 0.000 0.996 91 S CA -0.085 57.906 58.200 -0.349 0.000 1.098 91 S CB 0.090 63.141 63.200 -0.248 0.000 1.042 91 S HN 0.588 nan 8.310 nan 0.000 0.593 92 T N 2.232 116.708 114.554 -0.130 0.000 2.639 92 T HA 0.008 4.358 4.350 0.000 0.000 0.261 92 T C 0.496 175.072 174.700 -0.206 0.000 1.053 92 T CA 1.092 63.117 62.100 -0.124 0.000 1.158 92 T CB -0.432 68.451 68.868 0.026 0.000 0.863 92 T HN 0.610 nan 8.240 nan 0.000 0.413 93 H N -0.076 118.922 119.070 -0.119 0.000 2.525 93 H HA 0.269 4.825 4.556 0.000 0.000 0.339 93 H C -0.681 174.588 175.328 -0.098 0.000 1.109 93 H CA -0.764 55.233 56.048 -0.086 0.000 1.352 93 H CB 0.620 30.317 29.762 -0.108 0.000 1.461 93 H HN 0.188 nan 8.280 nan 0.000 0.533 94 F N 4.513 124.451 119.950 -0.019 0.000 2.456 94 F HA 0.151 4.678 4.527 0.000 0.000 0.358 94 F C -0.613 175.162 175.800 -0.041 0.000 1.095 94 F CA -0.863 57.141 58.000 0.008 0.000 1.216 94 F CB -0.006 39.020 39.000 0.044 0.000 1.125 94 F HN 0.363 nan 8.300 nan 0.000 0.549 95 F N 4.955 124.431 119.950 -0.790 0.000 2.432 95 F HA 0.751 5.278 4.527 0.000 0.000 0.329 95 F C -2.783 172.701 175.800 -0.526 0.000 1.076 95 F CA -3.686 53.567 58.000 -1.244 0.000 1.018 95 F CB -0.427 37.655 39.000 -1.530 0.000 1.201 95 F HN 0.266 nan 8.300 nan 0.000 0.489 96 P HA 0.193 nan 4.420 nan 0.000 0.267 96 P C -0.685 176.522 177.300 -0.155 0.000 1.200 96 P CA 0.084 62.994 63.100 -0.316 0.000 0.772 96 P CB 0.730 32.276 31.700 -0.257 0.000 0.855 97 T N -0.669 113.683 114.554 -0.337 0.000 2.896 97 T HA 0.668 5.018 4.350 0.000 0.000 0.297 97 T C -0.873 173.765 174.700 -0.104 0.000 1.108 97 T CA -0.635 61.414 62.100 -0.085 0.000 1.004 97 T CB 0.890 69.691 68.868 -0.112 0.000 1.159 97 T HN 0.001 nan 8.240 nan 0.000 0.499 98 F N 0.572 120.632 119.950 0.184 0.000 2.458 98 F HA 0.661 5.188 4.527 0.000 0.000 0.330 98 F C 1.338 177.247 175.800 0.181 0.000 1.082 98 F CA -0.347 57.791 58.000 0.230 0.000 0.995 98 F CB 1.532 40.610 39.000 0.131 0.000 1.170 98 F HN 1.003 nan 8.300 nan 0.000 0.478 99 G N 0.548 109.588 108.800 0.400 0.000 2.716 99 G HA2 0.326 4.286 3.960 0.000 0.000 0.251 99 G HA3 0.326 4.286 3.960 0.000 0.000 0.251 99 G C 1.003 176.172 174.900 0.449 0.000 1.224 99 G CA -0.172 45.124 45.100 0.326 0.000 0.891 99 G HN 0.937 nan 8.290 nan 0.000 0.561 100 G N -1.437 107.551 108.800 0.312 0.000 2.813 100 G HA2 0.491 4.451 3.960 0.000 0.000 0.209 100 G HA3 0.491 4.451 3.960 0.000 0.000 0.209 100 G C 0.946 175.986 174.900 0.234 0.000 1.150 100 G CA 0.898 46.173 45.100 0.293 0.000 0.785 100 G HN 1.976 nan 8.290 nan 0.000 0.535 101 G N -1.417 107.446 108.800 0.104 0.000 2.719 101 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 101 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 101 G C -0.542 174.286 174.900 -0.119 0.000 1.201 101 G CA -0.424 44.445 45.100 -0.385 0.000 0.768 101 G HN 0.627 nan 8.290 nan 0.000 0.629 102 T N 2.375 116.889 114.554 -0.066 0.000 2.812 102 T HA 0.536 4.886 4.350 0.000 0.000 0.282 102 T C 0.210 174.945 174.700 0.058 0.000 0.990 102 T CA -0.684 61.441 62.100 0.041 0.000 0.960 102 T CB 1.890 70.822 68.868 0.107 0.000 0.948 102 T HN 0.637 nan 8.240 nan 0.000 0.438 103 K N 3.474 123.904 120.400 0.050 0.000 2.284 103 K HA 0.323 4.643 4.320 0.000 0.000 0.287 103 K C -0.615 176.050 176.600 0.108 0.000 1.081 103 K CA -0.616 55.714 56.287 0.072 0.000 0.910 103 K CB 0.421 32.954 32.500 0.055 0.000 1.088 103 K HN 0.471 nan 8.250 nan 0.000 0.478 104 L N 4.890 126.216 121.223 0.171 0.000 2.319 104 L HA 0.162 4.502 4.340 0.000 0.000 0.280 104 L C -0.588 176.354 176.870 0.119 0.000 1.099 104 L CA 0.377 55.306 54.840 0.147 0.000 0.828 104 L CB 0.611 42.808 42.059 0.230 0.000 1.150 104 L HN 0.570 nan 8.230 nan 0.000 0.442 105 E N 5.885 126.142 120.200 0.094 0.000 2.199 105 E HA 0.379 4.729 4.350 0.000 0.000 0.269 105 E C -0.964 175.686 176.600 0.083 0.000 0.899 105 E CA -0.990 55.471 56.400 0.102 0.000 0.772 105 E CB 2.155 31.932 29.700 0.128 0.000 1.155 105 E HN 0.385 nan 8.360 nan 0.000 0.408 106 I N 2.490 123.101 120.570 0.068 0.000 2.395 106 I HA 0.162 4.332 4.170 0.000 0.000 0.289 106 I C 0.311 176.440 176.117 0.021 0.000 1.023 106 I CA -0.323 60.987 61.300 0.015 0.000 1.350 106 I CB 0.480 38.456 38.000 -0.040 0.000 1.409 106 I HN 0.362 nan 8.210 nan 0.000 0.507 107 K N 6.775 127.170 120.400 -0.009 0.000 2.183 107 K HA 0.584 4.904 4.320 0.000 0.000 0.274 107 K C -0.388 176.097 176.600 -0.192 0.000 1.009 107 K CA -0.569 55.710 56.287 -0.013 0.000 0.888 107 K CB 1.598 34.130 32.500 0.053 0.000 1.078 107 K HN 0.617 nan 8.250 nan 0.000 0.459 108 R N -0.374 119.844 120.500 -0.471 0.000 2.817 108 R HA 0.367 4.708 4.340 0.000 0.000 0.268 108 R C -0.864 175.274 176.300 -0.270 0.000 1.027 108 R CA -1.118 54.737 56.100 -0.409 0.000 0.928 108 R CB 0.365 30.384 30.300 -0.468 0.000 1.228 108 R HN 0.531 nan 8.270 nan 0.000 0.469 109 T N -1.017 113.471 114.554 -0.110 0.000 2.933 109 T HA 0.038 4.388 4.350 0.000 0.000 0.306 109 T C 0.806 175.574 174.700 0.113 0.000 1.045 109 T CA -0.668 61.442 62.100 0.017 0.000 1.143 109 T CB 0.679 69.557 68.868 0.016 0.000 1.003 109 T HN 0.509 nan 8.240 nan 0.000 0.540 110 V N 2.420 122.466 119.914 0.220 0.000 2.902 110 V HA 0.314 4.434 4.120 0.000 0.000 0.297 110 V C 0.425 176.672 176.094 0.254 0.000 1.230 110 V CA 1.010 63.485 62.300 0.292 0.000 1.344 110 V CB -0.619 31.315 31.823 0.185 0.000 0.889 110 V HN 1.462 nan 8.190 nan 0.000 0.515 111 A N 6.115 129.143 122.820 0.347 0.000 2.459 111 A HA 0.869 5.190 4.320 0.000 0.000 0.296 111 A C -0.291 177.469 177.584 0.293 0.000 1.039 111 A CA -0.154 52.041 52.037 0.263 0.000 0.698 111 A CB 1.577 20.707 19.000 0.216 0.000 1.261 111 A HN 2.031 nan 8.150 nan 0.000 0.405 112 A N 3.559 126.489 122.820 0.184 0.000 2.327 112 A HA 0.801 5.121 4.320 0.000 0.000 0.283 112 A C -2.371 175.224 177.584 0.020 0.000 1.127 112 A CA -1.492 50.608 52.037 0.105 0.000 0.810 112 A CB -0.173 18.879 19.000 0.087 0.000 1.066 112 A HN 0.586 nan 8.150 nan 0.000 0.492 113 P HA 0.169 nan 4.420 nan 0.000 0.275 113 P C -0.301 176.950 177.300 -0.081 0.000 1.228 113 P CA -0.126 62.912 63.100 -0.102 0.000 0.786 113 P CB 0.933 32.404 31.700 -0.380 0.000 0.927 114 S N 1.104 116.792 115.700 -0.019 0.000 2.474 114 S HA 0.290 4.761 4.470 0.000 0.000 0.276 114 S C -0.001 174.455 174.600 -0.241 0.000 1.227 114 S CA -0.449 57.673 58.200 -0.130 0.000 1.050 114 S CB -0.059 63.178 63.200 0.063 0.000 0.939 114 S HN 0.158 nan 8.310 nan 0.000 0.490 115 V N 5.794 125.432 119.914 -0.460 0.000 2.483 115 V HA 0.605 4.725 4.120 0.000 0.000 0.295 115 V C -0.718 175.008 176.094 -0.614 0.000 1.035 115 V CA -0.536 61.551 62.300 -0.355 0.000 0.896 115 V CB 1.020 32.689 31.823 -0.256 0.000 0.986 115 V HN 0.750 nan 8.190 nan 0.000 0.447 116 F N 3.870 123.807 119.950 -0.022 0.000 2.593 116 F HA 0.716 5.243 4.527 0.000 0.000 0.320 116 F C -0.189 175.546 175.800 -0.110 0.000 1.060 116 F CA -0.767 57.174 58.000 -0.099 0.000 0.940 116 F CB 2.043 40.984 39.000 -0.098 0.000 1.268 116 F HN 0.286 nan 8.300 nan 0.000 0.475 117 I N 1.483 122.011 120.570 -0.070 0.000 2.582 117 I HA 0.507 4.677 4.170 0.000 0.000 0.292 117 I C -1.812 174.129 176.117 -0.293 0.000 1.066 117 I CA -0.640 60.671 61.300 0.019 0.000 1.053 117 I CB 1.583 39.724 38.000 0.235 0.000 1.241 117 I HN 0.407 nan 8.210 nan 0.000 0.421 118 F N 8.019 128.068 119.950 0.165 0.000 2.460 118 F HA 0.516 5.043 4.527 0.000 0.000 0.341 118 F C -2.084 173.659 175.800 -0.095 0.000 1.130 118 F CA -2.264 55.738 58.000 0.003 0.000 0.962 118 F CB 1.008 40.017 39.000 0.015 0.000 1.171 118 F HN 0.215 nan 8.300 nan 0.000 0.436 119 P HA 0.090 nan 4.420 nan 0.000 0.270 119 P C -2.519 174.698 177.300 -0.139 0.000 1.223 119 P CA -1.081 61.745 63.100 -0.456 0.000 0.785 119 P CB -0.083 31.116 31.700 -0.835 0.000 0.923 120 P HA -0.018 nan 4.420 nan 0.000 0.268 120 P C 0.105 177.318 177.300 -0.144 0.000 1.208 120 P CA 0.264 63.243 63.100 -0.202 0.000 0.777 120 P CB 0.145 31.589 31.700 -0.428 0.000 0.875 121 S N 0.619 116.253 115.700 -0.110 0.000 2.592 121 S HA 0.091 4.562 4.470 0.000 0.000 0.271 121 S C 0.709 175.265 174.600 -0.073 0.000 1.326 121 S CA -0.303 57.851 58.200 -0.077 0.000 1.024 121 S CB 0.340 63.502 63.200 -0.063 0.000 0.921 121 S HN 0.307 nan 8.310 nan 0.000 0.527 122 D N 1.173 121.545 120.400 -0.046 0.000 2.126 122 D HA -0.173 4.467 4.640 0.000 0.000 0.190 122 D C 1.817 178.095 176.300 -0.037 0.000 1.001 122 D CA 1.823 55.804 54.000 -0.032 0.000 0.841 122 D CB -0.127 40.663 40.800 -0.017 0.000 0.949 122 D HN 0.782 nan 8.370 nan 0.000 0.446 123 E N 0.261 120.439 120.200 -0.037 0.000 2.065 123 E HA -0.306 4.045 4.350 0.000 0.000 0.201 123 E C 2.115 178.688 176.600 -0.046 0.000 1.016 123 E CA 1.241 57.619 56.400 -0.036 0.000 0.818 123 E CB -0.081 29.597 29.700 -0.036 0.000 0.749 123 E HN 0.368 nan 8.360 nan 0.000 0.453 124 Q N -0.154 119.609 119.800 -0.062 0.000 2.030 124 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 124 Q C 2.344 178.298 176.000 -0.078 0.000 0.986 124 Q CA 1.076 56.834 55.803 -0.075 0.000 0.843 124 Q CB -0.018 28.660 28.738 -0.100 0.000 0.904 124 Q HN 0.179 nan 8.270 nan 0.000 0.420 125 L N 1.284 122.453 121.223 -0.090 0.000 1.997 125 L HA -0.261 4.080 4.340 0.000 0.000 0.216 125 L C 2.411 179.259 176.870 -0.036 0.000 1.074 125 L CA 2.044 56.842 54.840 -0.070 0.000 0.763 125 L CB -1.266 40.760 42.059 -0.054 0.000 0.890 125 L HN 0.201 nan 8.230 nan 0.000 0.434 126 K N 0.060 120.443 120.400 -0.028 0.000 2.089 126 K HA -0.215 4.105 4.320 0.000 0.000 0.210 126 K C 2.227 178.816 176.600 -0.019 0.000 1.048 126 K CA 1.956 58.232 56.287 -0.018 0.000 0.926 126 K CB -0.403 32.087 32.500 -0.017 0.000 0.714 126 K HN 0.469 nan 8.250 nan 0.000 0.448 127 S N -1.811 113.873 115.700 -0.027 0.000 2.481 127 S HA 0.080 4.550 4.470 0.000 0.000 0.231 127 S C 1.344 175.929 174.600 -0.024 0.000 0.996 127 S CA 0.774 58.959 58.200 -0.025 0.000 0.942 127 S CB -0.014 63.167 63.200 -0.030 0.000 0.768 127 S HN 0.633 nan 8.310 nan 0.000 0.520 128 G N 0.230 109.013 108.800 -0.027 0.000 2.154 128 G HA2 -0.092 3.868 3.960 0.000 0.000 0.186 128 G HA3 -0.092 3.868 3.960 0.000 0.000 0.186 128 G C 0.086 174.969 174.900 -0.027 0.000 1.000 128 G CA 0.046 45.134 45.100 -0.020 0.000 0.664 128 G HN 1.310 nan 8.290 nan 0.000 0.513 129 T N -2.417 112.107 114.554 -0.050 0.000 2.883 129 T HA 0.901 5.251 4.350 0.000 0.000 0.296 129 T C -0.394 174.228 174.700 -0.131 0.000 1.117 129 T CA 0.090 62.150 62.100 -0.067 0.000 1.006 129 T CB 2.287 71.121 68.868 -0.058 0.000 1.191 129 T HN 1.773 nan 8.240 nan 0.000 0.508 130 A N 1.027 123.743 122.820 -0.174 0.000 2.331 130 A HA 0.777 5.098 4.320 0.000 0.000 0.320 130 A C -0.228 177.215 177.584 -0.235 0.000 1.138 130 A CA -0.755 51.078 52.037 -0.340 0.000 0.790 130 A CB 1.255 19.886 19.000 -0.616 0.000 1.206 130 A HN 0.769 nan 8.150 nan 0.000 0.470 131 S N 0.859 116.428 115.700 -0.217 0.000 2.519 131 S HA 0.569 5.039 4.470 0.000 0.000 0.309 131 S C -0.432 174.096 174.600 -0.120 0.000 1.100 131 S CA -0.452 57.662 58.200 -0.143 0.000 1.059 131 S CB 1.460 64.605 63.200 -0.091 0.000 1.008 131 S HN 0.614 nan 8.310 nan 0.000 0.478 132 V N 3.693 123.550 119.914 -0.095 0.000 2.472 132 V HA 0.576 4.696 4.120 0.000 0.000 0.290 132 V C -0.288 175.911 176.094 0.174 0.000 1.037 132 V CA -0.628 61.704 62.300 0.054 0.000 0.908 132 V CB 1.612 33.490 31.823 0.091 0.000 0.985 132 V HN 0.639 nan 8.190 nan 0.000 0.454 133 V N 3.489 123.625 119.914 0.370 0.000 2.540 133 V HA 0.436 4.556 4.120 0.000 0.000 0.302 133 V C -0.390 176.075 176.094 0.617 0.000 1.035 133 V CA -0.494 62.069 62.300 0.438 0.000 0.873 133 V CB 1.854 33.829 31.823 0.254 0.000 0.992 133 V HN 1.033 nan 8.190 nan 0.000 0.428 134 c N 7.043 125.983 118.600 0.566 0.000 2.340 134 c HA 0.779 5.349 4.570 0.000 0.000 0.323 134 c C -0.673 173.599 174.090 0.304 0.000 1.260 134 c CA -0.611 55.940 56.329 0.370 0.000 1.464 134 c CB 0.335 42.887 42.510 0.071 0.000 2.156 134 c HN 0.840 nan 8.230 nan 0.000 0.476 135 L N 6.962 128.396 121.223 0.352 0.000 2.296 135 L HA 0.743 5.083 4.340 0.000 0.000 0.286 135 L C -1.105 175.931 176.870 0.277 0.000 1.023 135 L CA -0.099 54.953 54.840 0.353 0.000 0.812 135 L CB 1.236 43.597 42.059 0.503 0.000 1.223 135 L HN 0.614 nan 8.230 nan 0.000 0.421 136 L N 5.862 127.201 121.223 0.193 0.000 2.280 136 L HA 0.483 4.823 4.340 0.000 0.000 0.287 136 L C 0.082 177.138 176.870 0.310 0.000 1.023 136 L CA 0.139 55.043 54.840 0.107 0.000 0.819 136 L CB 0.985 42.931 42.059 -0.188 0.000 1.212 136 L HN 0.638 nan 8.230 nan 0.000 0.420 137 N N 3.033 121.928 118.700 0.325 0.000 2.399 137 N HA 0.255 4.995 4.740 0.000 0.000 0.295 137 N C -0.587 175.124 175.510 0.336 0.000 1.048 137 N CA -0.446 52.815 53.050 0.353 0.000 0.886 137 N CB 0.794 39.510 38.487 0.381 0.000 1.185 137 N HN 0.679 nan 8.380 nan 0.000 0.487 138 N N 1.624 120.490 118.700 0.276 0.000 2.708 138 N HA -0.225 4.515 4.740 0.000 0.000 0.255 138 N C -1.372 174.273 175.510 0.226 0.000 1.046 138 N CA 0.484 53.640 53.050 0.176 0.000 0.715 138 N CB -1.218 37.348 38.487 0.131 0.000 0.895 138 N HN 0.379 nan 8.380 nan 0.000 0.545 139 F N -1.294 118.725 119.950 0.115 0.000 2.618 139 F HA 0.861 5.388 4.527 0.000 0.000 0.332 139 F C -0.517 175.478 175.800 0.325 0.000 1.061 139 F CA -1.404 56.654 58.000 0.097 0.000 0.974 139 F CB 1.192 40.084 39.000 -0.181 0.000 1.310 139 F HN 0.006 nan 8.300 nan 0.000 0.491 140 Y N 1.410 121.919 120.300 0.349 0.000 2.521 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 140 Y C -2.971 173.198 175.900 0.449 0.000 1.121 140 Y CA -2.190 56.114 58.100 0.340 0.000 1.037 140 Y CB 2.366 40.949 38.460 0.204 0.000 1.330 140 Y HN 0.544 nan 8.280 nan 0.000 0.452 141 P HA 0.163 nan 4.420 nan 0.000 0.275 141 P C 0.155 177.328 177.300 -0.212 0.000 1.266 141 P CA -0.012 62.669 63.100 -0.699 0.000 0.793 141 P CB 1.081 32.505 31.700 -0.460 0.000 1.074 142 R N -0.107 120.069 120.500 -0.540 0.000 2.103 142 R HA -0.155 4.185 4.340 0.000 0.000 0.242 142 R C 0.218 176.507 176.300 -0.019 0.000 1.142 142 R CA 1.382 57.123 56.100 -0.598 0.000 0.960 142 R CB -0.488 29.342 30.300 -0.783 0.000 0.858 142 R HN 0.484 nan 8.270 nan 0.000 0.439 143 E N -0.000 120.176 120.200 -0.041 0.000 2.558 143 E HA 0.140 4.490 4.350 0.000 0.000 0.255 143 E C -1.094 175.577 176.600 0.117 0.000 0.968 143 E CA 0.927 57.333 56.400 0.010 0.000 0.939 143 E CB 1.163 30.831 29.700 -0.053 0.000 0.921 143 E HN 0.406 nan 8.360 nan 0.000 0.477 144 A N 3.723 126.579 122.820 0.061 0.000 2.513 144 A HA 0.400 4.720 4.320 0.000 0.000 0.296 144 A C -0.952 176.611 177.584 -0.035 0.000 1.052 144 A CA -0.877 51.167 52.037 0.011 0.000 0.714 144 A CB 1.148 20.047 19.000 -0.169 0.000 1.279 144 A HN 0.410 nan 8.150 nan 0.000 0.397 145 K N 2.603 122.975 120.400 -0.047 0.000 2.253 145 K HA 0.570 4.890 4.320 0.000 0.000 0.277 145 K C -1.284 175.264 176.600 -0.087 0.000 1.053 145 K CA -0.240 56.017 56.287 -0.051 0.000 0.892 145 K CB 0.863 33.337 32.500 -0.043 0.000 1.102 145 K HN 0.449 nan 8.250 nan 0.000 0.469 146 V N 5.259 125.122 119.914 -0.085 0.000 2.384 146 V HA 0.263 4.383 4.120 0.000 0.000 0.287 146 V C -0.404 175.601 176.094 -0.147 0.000 1.020 146 V CA -0.702 61.506 62.300 -0.154 0.000 0.850 146 V CB 1.411 33.143 31.823 -0.150 0.000 0.987 146 V HN 0.807 nan 8.190 nan 0.000 0.436 147 Q N 2.931 122.600 119.800 -0.218 0.000 2.345 147 Q HA 0.472 4.813 4.340 0.000 0.000 0.268 147 Q C -1.628 174.208 176.000 -0.274 0.000 1.054 147 Q CA -0.589 55.131 55.803 -0.138 0.000 0.835 147 Q CB 2.913 31.608 28.738 -0.073 0.000 1.339 147 Q HN 0.715 nan 8.270 nan 0.000 0.447 148 W N 2.352 123.650 121.300 -0.002 0.000 2.429 148 W HA 0.367 5.027 4.660 0.000 0.000 0.314 148 W C -0.271 176.221 176.519 -0.044 0.000 1.062 148 W CA -0.655 56.688 57.345 -0.002 0.000 1.211 148 W CB 1.174 30.649 29.460 0.026 0.000 1.305 148 W HN 0.067 nan 8.180 nan 0.000 0.476 149 K N 3.652 124.147 120.400 0.158 0.000 2.307 149 K HA 0.493 4.813 4.320 0.000 0.000 0.263 149 K C -0.964 175.610 176.600 -0.045 0.000 0.973 149 K CA -0.984 55.317 56.287 0.023 0.000 0.846 149 K CB 1.900 34.376 32.500 -0.040 0.000 1.100 149 K HN 0.226 nan 8.250 nan 0.000 0.438 150 V N 3.518 123.329 119.914 -0.172 0.000 2.347 150 V HA 0.065 4.186 4.120 0.000 0.000 0.280 150 V C 0.122 175.946 176.094 -0.450 0.000 1.021 150 V CA -0.424 61.601 62.300 -0.458 0.000 0.847 150 V CB 0.754 32.263 31.823 -0.524 0.000 0.990 150 V HN 0.796 nan 8.190 nan 0.000 0.444 151 D N 4.632 124.772 120.400 -0.434 0.000 2.701 151 D HA -0.212 4.428 4.640 0.000 0.000 0.235 151 D C 0.972 177.164 176.300 -0.181 0.000 1.155 151 D CA 1.115 54.955 54.000 -0.268 0.000 0.649 151 D CB -0.646 40.016 40.800 -0.230 0.000 1.050 151 D HN 0.847 nan 8.370 nan 0.000 0.425 152 N N -2.045 116.560 118.700 -0.158 0.000 2.741 152 N HA -0.243 4.497 4.740 0.000 0.000 0.250 152 N C -0.548 174.905 175.510 -0.095 0.000 1.115 152 N CA 1.272 54.258 53.050 -0.106 0.000 0.724 152 N CB -0.935 37.503 38.487 -0.081 0.000 1.090 152 N HN 0.567 nan 8.380 nan 0.000 0.558 153 A N 0.488 123.236 122.820 -0.120 0.000 2.318 153 A HA 0.636 4.956 4.320 0.000 0.000 0.324 153 A C 0.451 177.994 177.584 -0.069 0.000 1.170 153 A CA -0.671 51.309 52.037 -0.096 0.000 0.810 153 A CB 0.972 19.899 19.000 -0.122 0.000 1.198 153 A HN 0.384 nan 8.150 nan 0.000 0.484 154 L N 1.697 122.900 121.223 -0.034 0.000 2.467 154 L HA 0.272 4.612 4.340 0.000 0.000 0.270 154 L C -0.103 176.775 176.870 0.013 0.000 1.205 154 L CA -0.068 54.774 54.840 0.003 0.000 0.828 154 L CB 0.578 42.640 42.059 0.005 0.000 1.101 154 L HN 0.655 nan 8.230 nan 0.000 0.479 155 Q N 2.588 122.426 119.800 0.063 0.000 2.241 155 Q HA 0.516 4.856 4.340 0.000 0.000 0.262 155 Q C -1.084 174.953 176.000 0.062 0.000 1.014 155 Q CA -0.460 55.378 55.803 0.059 0.000 0.885 155 Q CB 1.949 30.745 28.738 0.097 0.000 1.311 155 Q HN 0.771 nan 8.270 nan 0.000 0.461 156 S N -1.365 114.360 115.700 0.040 0.000 2.569 156 S HA 0.562 5.032 4.470 0.000 0.000 0.280 156 S C -0.071 174.549 174.600 0.032 0.000 1.111 156 S CA 0.063 58.288 58.200 0.042 0.000 0.887 156 S CB 1.233 64.451 63.200 0.029 0.000 1.095 156 S HN 0.836 nan 8.310 nan 0.000 0.476 157 G N 3.018 111.841 108.800 0.038 0.000 2.471 157 G HA2 -0.284 3.676 3.960 0.000 0.000 0.301 157 G HA3 -0.284 3.676 3.960 0.000 0.000 0.301 157 G C 0.198 175.108 174.900 0.016 0.000 0.902 157 G CA 1.257 46.375 45.100 0.029 0.000 1.002 157 G HN 1.001 nan 8.290 nan 0.000 0.509 158 N N -2.223 116.480 118.700 0.005 0.000 2.116 158 N HA 0.256 4.996 4.740 0.000 0.000 0.230 158 N C 0.532 176.008 175.510 -0.056 0.000 1.326 158 N CA 0.164 53.202 53.050 -0.021 0.000 0.867 158 N CB 0.736 39.207 38.487 -0.027 0.000 1.174 158 N HN 0.462 nan 8.380 nan 0.000 0.506 159 S N -0.355 115.329 115.700 -0.027 0.000 2.677 159 S HA 0.636 5.106 4.470 0.000 0.000 0.304 159 S C -0.989 173.648 174.600 0.060 0.000 1.108 159 S CA -0.565 57.627 58.200 -0.012 0.000 0.944 159 S CB 2.285 65.483 63.200 -0.004 0.000 1.127 159 S HN 0.096 nan 8.310 nan 0.000 0.511 160 Q N 0.094 119.947 119.800 0.090 0.000 2.359 160 Q HA 0.523 4.863 4.340 0.000 0.000 0.274 160 Q C -1.470 174.604 176.000 0.124 0.000 1.074 160 Q CA -0.392 55.464 55.803 0.089 0.000 0.810 160 Q CB 2.365 31.140 28.738 0.060 0.000 1.342 160 Q HN 0.758 nan 8.270 nan 0.000 0.427 161 E N 0.471 120.737 120.200 0.109 0.000 2.195 161 E HA 0.678 5.028 4.350 0.000 0.000 0.271 161 E C -1.059 175.601 176.600 0.101 0.000 0.923 161 E CA -0.650 55.822 56.400 0.119 0.000 0.790 161 E CB 2.189 31.955 29.700 0.110 0.000 1.155 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 S N 1.592 117.359 115.700 0.112 0.000 2.538 162 S HA 0.511 4.981 4.470 0.000 0.000 0.288 162 S C -1.102 173.574 174.600 0.126 0.000 1.108 162 S CA -0.642 57.620 58.200 0.102 0.000 0.971 162 S CB 1.143 64.394 63.200 0.085 0.000 1.041 162 S HN 0.261 nan 8.310 nan 0.000 0.483 163 V N 3.638 123.625 119.914 0.122 0.000 2.555 163 V HA 0.567 4.688 4.120 0.000 0.000 0.302 163 V C 0.768 176.951 176.094 0.148 0.000 1.038 163 V CA -0.936 61.457 62.300 0.155 0.000 0.887 163 V CB 1.469 33.375 31.823 0.138 0.000 0.991 163 V HN 0.993 nan 8.190 nan 0.000 0.434 164 T N 0.889 115.539 114.554 0.159 0.000 2.766 164 T HA 0.308 4.658 4.350 0.000 0.000 0.295 164 T C 0.097 174.884 174.700 0.146 0.000 1.024 164 T CA -0.541 61.628 62.100 0.116 0.000 1.018 164 T CB 0.779 69.690 68.868 0.072 0.000 1.002 164 T HN 0.643 nan 8.240 nan 0.000 0.532 165 E N 0.601 120.843 120.200 0.071 0.000 2.371 165 E HA 0.103 4.454 4.350 0.000 0.000 0.257 165 E C 0.229 176.757 176.600 -0.120 0.000 1.134 165 E CA -0.314 56.111 56.400 0.041 0.000 0.919 165 E CB 0.516 30.230 29.700 0.023 0.000 1.025 165 E HN 0.691 nan 8.360 nan 0.000 0.438 166 Q N 1.256 120.909 119.800 -0.246 0.000 2.315 166 Q HA -0.073 4.267 4.340 0.000 0.000 0.289 166 Q C -0.084 175.765 176.000 -0.252 0.000 1.044 166 Q CA 0.303 55.816 55.803 -0.483 0.000 0.920 166 Q CB 0.541 29.058 28.738 -0.370 0.000 1.214 166 Q HN 0.338 nan 8.270 nan 0.000 0.392 167 D N 1.559 121.806 120.400 -0.255 0.000 2.424 167 D HA -0.033 4.607 4.640 0.000 0.000 0.244 167 D C -0.060 176.185 176.300 -0.092 0.000 1.134 167 D CA 0.221 54.141 54.000 -0.135 0.000 0.881 167 D CB 1.215 41.947 40.800 -0.112 0.000 1.191 167 D HN 0.509 nan 8.370 nan 0.000 0.445 168 S N 2.464 118.132 115.700 -0.053 0.000 2.555 168 S HA -0.037 4.433 4.470 0.000 0.000 0.230 168 S C 1.331 175.918 174.600 -0.022 0.000 0.978 168 S CA 0.657 58.840 58.200 -0.029 0.000 0.934 168 S CB 0.266 63.460 63.200 -0.011 0.000 0.766 168 S HN 0.456 nan 8.310 nan 0.000 0.533 169 K N 0.256 120.638 120.400 -0.030 0.000 2.403 169 K HA 0.084 4.404 4.320 0.000 0.000 0.199 169 K C 0.926 177.506 176.600 -0.034 0.000 1.199 169 K CA 0.853 57.127 56.287 -0.022 0.000 0.924 169 K CB 0.325 32.817 32.500 -0.013 0.000 1.137 169 K HN 0.225 nan 8.250 nan 0.000 0.510 170 D N -1.087 119.285 120.400 -0.047 0.000 2.500 170 D HA 0.055 4.695 4.640 0.000 0.000 0.218 170 D C -0.184 176.062 176.300 -0.091 0.000 1.140 170 D CA 0.172 54.139 54.000 -0.055 0.000 0.830 170 D CB 0.653 41.434 40.800 -0.031 0.000 1.055 170 D HN -0.081 nan 8.370 nan 0.000 0.512 171 S N -0.580 115.051 115.700 -0.115 0.000 3.482 171 S HA -0.160 4.310 4.470 0.000 0.000 0.294 171 S C 0.585 175.066 174.600 -0.199 0.000 1.244 171 S CA 0.974 59.074 58.200 -0.167 0.000 0.911 171 S CB -2.825 60.273 63.200 -0.171 0.000 1.070 171 S HN 0.830 nan 8.310 nan 0.000 0.614 172 T N -1.248 113.205 114.554 -0.169 0.000 2.862 172 T HA 0.741 5.092 4.350 0.000 0.000 0.276 172 T C -0.147 174.321 174.700 -0.386 0.000 0.974 172 T CA -0.552 61.466 62.100 -0.136 0.000 0.966 172 T CB 0.850 69.695 68.868 -0.038 0.000 1.072 172 T HN 0.197 nan 8.240 nan 0.000 0.538 173 Y N -0.940 119.137 120.300 -0.373 0.000 2.587 173 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 173 Y C 0.511 176.118 175.900 -0.487 0.000 1.065 173 Y CA -0.821 56.973 58.100 -0.510 0.000 1.126 173 Y CB 2.559 40.503 38.460 -0.859 0.000 1.279 173 Y HN 0.722 nan 8.280 nan 0.000 0.489 174 S N 1.639 117.352 115.700 0.022 0.000 2.549 174 S HA 0.724 5.194 4.470 0.000 0.000 0.280 174 S C -1.767 173.044 174.600 0.351 0.000 1.109 174 S CA -0.744 57.608 58.200 0.253 0.000 0.905 174 S CB 1.719 65.026 63.200 0.179 0.000 1.081 174 S HN 0.567 nan 8.310 nan 0.000 0.477 175 L N 2.200 123.695 121.223 0.454 0.000 2.434 175 L HA 0.841 5.181 4.340 0.000 0.000 0.260 175 L C -1.108 175.901 176.870 0.232 0.000 0.983 175 L CA -0.340 54.697 54.840 0.328 0.000 0.820 175 L CB 2.090 44.378 42.059 0.382 0.000 1.361 175 L HN 0.760 nan 8.230 nan 0.000 0.410 176 S N 1.692 117.505 115.700 0.189 0.000 2.532 176 S HA 0.645 5.116 4.470 0.000 0.000 0.299 176 S C -0.815 173.903 174.600 0.196 0.000 1.105 176 S CA -0.589 57.723 58.200 0.186 0.000 1.018 176 S CB 1.748 65.038 63.200 0.150 0.000 1.021 176 S HN 0.613 nan 8.310 nan 0.000 0.483 177 S N 1.870 117.725 115.700 0.257 0.000 2.449 177 S HA 0.697 5.168 4.470 0.000 0.000 0.310 177 S C -0.855 174.032 174.600 0.477 0.000 1.096 177 S CA -0.427 57.987 58.200 0.356 0.000 1.095 177 S CB 0.921 64.357 63.200 0.394 0.000 1.007 177 S HN 0.804 nan 8.310 nan 0.000 0.474 178 T N 5.274 120.011 114.554 0.304 0.000 2.864 178 T HA 0.337 4.687 4.350 0.000 0.000 0.310 178 T C -0.659 174.000 174.700 -0.067 0.000 1.040 178 T CA -0.405 61.781 62.100 0.144 0.000 0.977 178 T CB 0.717 69.633 68.868 0.079 0.000 0.976 178 T HN 0.488 nan 8.240 nan 0.000 0.459 179 L N 4.237 125.215 121.223 -0.409 0.000 2.319 179 L HA 0.450 4.790 4.340 0.000 0.000 0.280 179 L C -0.008 176.697 176.870 -0.276 0.000 1.099 179 L CA 0.541 55.032 54.840 -0.580 0.000 0.828 179 L CB 0.611 41.939 42.059 -1.218 0.000 1.150 179 L HN 0.571 nan 8.230 nan 0.000 0.442 180 T N 6.640 121.095 114.554 -0.166 0.000 2.842 180 T HA 0.548 4.898 4.350 0.000 0.000 0.308 180 T C -0.196 174.474 174.700 -0.051 0.000 1.041 180 T CA -0.359 61.684 62.100 -0.095 0.000 0.964 180 T CB 0.320 69.151 68.868 -0.062 0.000 0.972 180 T HN 0.374 nan 8.240 nan 0.000 0.460 181 L N 1.946 123.156 121.223 -0.021 0.000 2.313 181 L HA 0.684 5.024 4.340 0.000 0.000 0.268 181 L C 0.850 177.740 176.870 0.033 0.000 1.010 181 L CA -1.157 53.711 54.840 0.046 0.000 0.814 181 L CB 1.711 43.867 42.059 0.161 0.000 1.304 181 L HN 0.619 nan 8.230 nan 0.000 0.441 182 S N 0.196 115.927 115.700 0.052 0.000 2.580 182 S HA 0.116 4.586 4.470 0.000 0.000 0.274 182 S C 0.968 175.609 174.600 0.069 0.000 1.329 182 S CA -0.408 57.814 58.200 0.037 0.000 1.036 182 S CB 1.133 64.353 63.200 0.033 0.000 0.919 182 S HN 0.741 nan 8.310 nan 0.000 0.515 183 K N 2.112 122.535 120.400 0.039 0.000 2.077 183 K HA -0.250 4.070 4.320 0.000 0.000 0.213 183 K C 2.124 178.798 176.600 0.123 0.000 1.051 183 K CA 1.845 58.173 56.287 0.068 0.000 0.929 183 K CB -0.986 31.531 32.500 0.029 0.000 0.715 183 K HN 0.833 nan 8.250 nan 0.000 0.451 184 A N 1.368 124.233 122.820 0.075 0.000 1.858 184 A HA -0.211 4.109 4.320 0.000 0.000 0.216 184 A C 1.785 179.398 177.584 0.049 0.000 1.190 184 A CA 2.148 54.216 52.037 0.052 0.000 0.617 184 A CB -0.810 18.207 19.000 0.027 0.000 0.827 184 A HN 0.437 nan 8.150 nan 0.000 0.443 185 D N -1.893 118.550 120.400 0.071 0.000 2.133 185 D HA -0.200 4.440 4.640 0.000 0.000 0.195 185 D C 1.684 178.071 176.300 0.144 0.000 0.997 185 D CA 1.774 55.826 54.000 0.086 0.000 0.840 185 D CB -0.345 40.535 40.800 0.134 0.000 0.947 185 D HN 0.597 nan 8.370 nan 0.000 0.452 186 Y N 1.394 121.750 120.300 0.093 0.000 2.145 186 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 186 Y C 1.856 177.849 175.900 0.156 0.000 1.145 186 Y CA 1.605 59.808 58.100 0.172 0.000 1.148 186 Y CB -0.132 38.352 38.460 0.041 0.000 0.981 186 Y HN -0.022 nan 8.280 nan 0.000 0.507 187 E N -0.103 120.139 120.200 0.071 0.000 2.418 187 E HA -0.129 4.221 4.350 0.000 0.000 0.197 187 E C 1.755 178.274 176.600 -0.135 0.000 1.026 187 E CA 0.442 56.818 56.400 -0.040 0.000 0.862 187 E CB -0.027 29.699 29.700 0.044 0.000 0.799 187 E HN 0.407 nan 8.360 nan 0.000 0.518 188 K N 0.217 120.457 120.400 -0.267 0.000 2.504 188 K HA -0.032 4.288 4.320 0.000 0.000 0.195 188 K C 0.211 176.425 176.600 -0.644 0.000 1.036 188 K CA 0.629 56.621 56.287 -0.492 0.000 0.984 188 K CB 0.165 32.289 32.500 -0.626 0.000 0.788 188 K HN 0.199 nan 8.250 nan 0.000 0.488 189 H N -1.618 117.423 119.070 -0.049 0.000 2.941 189 H HA 0.284 4.840 4.556 0.000 0.000 0.344 189 H C 0.528 175.807 175.328 -0.082 0.000 1.235 189 H CA -0.695 55.286 56.048 -0.111 0.000 1.149 189 H CB 1.760 31.379 29.762 -0.237 0.000 1.885 189 H HN -0.298 nan 8.280 nan 0.000 0.558 190 K N 0.419 120.826 120.400 0.012 0.000 2.556 190 K HA 0.190 4.510 4.320 0.000 0.000 0.201 190 K C -0.272 176.317 176.600 -0.018 0.000 1.423 190 K CA 0.450 56.748 56.287 0.017 0.000 1.010 190 K CB 1.081 33.582 32.500 0.002 0.000 1.409 190 K HN 0.276 nan 8.250 nan 0.000 0.538 191 V N 2.530 122.327 119.914 -0.195 0.000 2.398 191 V HA 0.381 4.502 4.120 0.000 0.000 0.286 191 V C -1.082 174.728 176.094 -0.473 0.000 1.026 191 V CA -0.742 61.422 62.300 -0.227 0.000 0.868 191 V CB 0.992 32.712 31.823 -0.170 0.000 0.982 191 V HN 0.035 nan 8.190 nan 0.000 0.443 192 Y N 2.421 122.464 120.300 -0.429 0.000 2.361 192 Y HA 0.786 5.337 4.550 0.000 0.000 0.337 192 Y C 0.203 175.992 175.900 -0.185 0.000 0.965 192 Y CA -0.555 57.349 58.100 -0.327 0.000 1.091 192 Y CB 2.329 40.456 38.460 -0.554 0.000 1.182 192 Y HN 0.778 nan 8.280 nan 0.000 0.450 193 A N 1.867 124.786 122.820 0.165 0.000 2.459 193 A HA 0.704 5.024 4.320 0.000 0.000 0.296 193 A C -1.120 176.433 177.584 -0.051 0.000 1.039 193 A CA -0.799 51.270 52.037 0.053 0.000 0.698 193 A CB 0.336 19.316 19.000 -0.033 0.000 1.261 193 A HN 0.965 nan 8.150 nan 0.000 0.405 194 c N 1.146 119.539 118.600 -0.345 0.000 2.322 194 c HA 0.818 5.388 4.570 0.000 0.000 0.324 194 c C -0.164 173.693 174.090 -0.389 0.000 1.284 194 c CA -0.664 55.230 56.329 -0.726 0.000 1.606 194 c CB 0.542 42.293 42.510 -1.265 0.000 2.251 194 c HN 0.924 nan 8.230 nan 0.000 0.502 195 E N 2.769 122.771 120.200 -0.329 0.000 2.109 195 E HA 0.520 4.870 4.350 0.000 0.000 0.278 195 E C -1.127 175.346 176.600 -0.211 0.000 0.954 195 E CA -0.309 55.961 56.400 -0.215 0.000 0.779 195 E CB 1.540 31.150 29.700 -0.150 0.000 1.093 195 E HN 0.732 nan 8.360 nan 0.000 0.401 196 V N 4.276 124.078 119.914 -0.187 0.000 2.394 196 V HA 0.270 4.390 4.120 0.000 0.000 0.282 196 V C 0.108 176.132 176.094 -0.116 0.000 1.031 196 V CA -0.405 61.790 62.300 -0.175 0.000 0.881 196 V CB 1.701 33.399 31.823 -0.208 0.000 0.982 196 V HN 0.697 nan 8.190 nan 0.000 0.451 197 T N 4.454 118.955 114.554 -0.089 0.000 2.797 197 T HA 0.646 4.996 4.350 0.000 0.000 0.279 197 T C -0.975 173.731 174.700 0.010 0.000 0.991 197 T CA -0.336 61.737 62.100 -0.044 0.000 0.979 197 T CB 0.717 69.556 68.868 -0.049 0.000 0.943 197 T HN 0.930 nan 8.240 nan 0.000 0.444 198 H N 1.091 120.102 119.070 -0.098 0.000 3.094 198 H HA 0.271 4.827 4.556 0.000 0.000 0.335 198 H C 0.681 175.985 175.328 -0.040 0.000 1.254 198 H CA -0.492 55.503 56.048 -0.087 0.000 1.240 198 H CB 1.409 31.084 29.762 -0.145 0.000 1.936 198 H HN 0.441 nan 8.280 nan 0.000 0.536 199 Q N 2.738 122.127 119.800 -0.684 0.000 2.217 199 Q HA -0.073 4.267 4.340 0.000 0.000 0.209 199 Q C 1.726 177.654 176.000 -0.120 0.000 0.988 199 Q CA 2.524 58.101 55.803 -0.376 0.000 0.878 199 Q CB -0.439 28.062 28.738 -0.396 0.000 0.909 199 Q HN 0.831 nan 8.270 nan 0.000 0.424 200 G N -0.811 108.045 108.800 0.093 0.000 2.551 200 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 200 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 200 G C 0.028 175.018 174.900 0.150 0.000 1.137 200 G CA -0.036 45.205 45.100 0.234 0.000 0.798 200 G HN 0.272 nan 8.290 nan 0.000 0.536 201 L N 1.756 123.065 121.223 0.143 0.000 2.290 201 L HA 0.243 4.583 4.340 0.000 0.000 0.284 201 L C 1.885 178.768 176.870 0.022 0.000 1.078 201 L CA -0.273 54.603 54.840 0.059 0.000 0.815 201 L CB 1.850 43.933 42.059 0.040 0.000 1.162 201 L HN 0.168 nan 8.230 nan 0.000 0.435 202 S N 0.882 116.588 115.700 0.011 0.000 2.428 202 S HA -0.009 4.461 4.470 0.000 0.000 0.230 202 S C 0.655 175.249 174.600 -0.009 0.000 1.014 202 S CA 0.530 58.730 58.200 0.000 0.000 0.957 202 S CB -0.032 63.168 63.200 0.000 0.000 0.784 202 S HN 0.727 nan 8.310 nan 0.000 0.499 203 S N 0.702 116.394 115.700 -0.013 0.000 2.550 203 S HA 0.628 5.098 4.470 0.000 0.000 0.270 203 S C -3.385 171.197 174.600 -0.031 0.000 1.145 203 S CA -1.580 56.607 58.200 -0.022 0.000 0.852 203 S CB 1.060 64.246 63.200 -0.023 0.000 1.119 203 S HN 0.176 nan 8.310 nan 0.000 0.465 204 P HA 0.133 nan 4.420 nan 0.000 0.262 204 P C -0.697 176.565 177.300 -0.064 0.000 1.182 204 P CA -0.100 62.968 63.100 -0.054 0.000 0.761 204 P CB 0.230 31.895 31.700 -0.058 0.000 0.795 205 V N 4.329 124.194 119.914 -0.081 0.000 2.481 205 V HA 0.278 4.399 4.120 0.000 0.000 0.286 205 V C 0.644 176.671 176.094 -0.111 0.000 1.042 205 V CA 0.050 62.294 62.300 -0.093 0.000 0.928 205 V CB 1.484 33.240 31.823 -0.111 0.000 0.986 205 V HN 0.585 nan 8.190 nan 0.000 0.462 206 T N 4.773 119.267 114.554 -0.100 0.000 2.807 206 T HA 0.562 4.912 4.350 0.000 0.000 0.279 206 T C -0.459 174.184 174.700 -0.094 0.000 0.993 206 T CA -0.771 61.265 62.100 -0.105 0.000 0.970 206 T CB 1.592 70.410 68.868 -0.084 0.000 0.950 206 T HN 0.426 nan 8.240 nan 0.000 0.441 207 K N 2.008 122.348 120.400 -0.100 0.000 2.270 207 K HA 0.779 5.099 4.320 0.000 0.000 0.255 207 K C -0.496 176.106 176.600 0.004 0.000 0.936 207 K CA -0.509 55.745 56.287 -0.054 0.000 0.809 207 K CB 1.477 33.935 32.500 -0.070 0.000 1.131 207 K HN 0.806 nan 8.250 nan 0.000 0.427 208 S N 1.082 116.818 115.700 0.060 0.000 2.671 208 S HA 0.848 5.319 4.470 0.000 0.000 0.277 208 S C -1.177 173.565 174.600 0.238 0.000 1.165 208 S CA -1.012 57.249 58.200 0.101 0.000 0.822 208 S CB 0.968 64.171 63.200 0.006 0.000 1.150 208 S HN 0.473 nan 8.310 nan 0.000 0.479 209 F N -1.152 118.880 119.950 0.136 0.000 2.668 209 F HA 0.683 5.210 4.527 0.000 0.000 0.309 209 F C -1.213 174.681 175.800 0.157 0.000 1.117 209 F CA -1.037 57.037 58.000 0.123 0.000 0.951 209 F CB 0.922 39.993 39.000 0.119 0.000 1.323 209 F HN 0.537 nan 8.300 nan 0.000 0.451 210 N N 1.586 120.456 118.700 0.284 0.000 2.487 210 N HA 0.366 5.106 4.740 0.000 0.000 0.292 210 N C -0.776 174.961 175.510 0.379 0.000 1.108 210 N CA -0.732 52.438 53.050 0.199 0.000 0.956 210 N CB 1.717 40.283 38.487 0.132 0.000 1.176 210 N HN 0.548 nan 8.380 nan 0.000 0.484 211 R N -0.033 120.627 120.500 0.267 0.000 2.590 211 R HA 0.189 4.529 4.340 0.000 0.000 0.274 211 R C 0.709 177.136 176.300 0.210 0.000 1.061 211 R CA 0.287 56.560 56.100 0.288 0.000 1.081 211 R CB 0.337 30.696 30.300 0.098 0.000 0.984 211 R HN 0.884 nan 8.270 nan 0.000 0.448 212 G N 2.070 110.994 108.800 0.208 0.000 2.248 212 G HA2 -0.207 3.753 3.960 0.000 0.000 0.263 212 G HA3 -0.207 3.753 3.960 0.000 0.000 0.263 212 G C -0.135 174.823 174.900 0.097 0.000 1.082 212 G CA -0.152 45.025 45.100 0.129 0.000 0.863 212 G HN 0.476 nan 8.290 nan 0.000 0.495 213 E N 0.000 120.255 120.200 0.091 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.440 56.400 0.067 0.000 0.976 213 E CB 0.000 29.747 29.700 0.079 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440