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 3al4_1_G DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.299 176.300 -0.002 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 8 T N 0.624 115.175 114.554 -0.004 0.000 2.907 8 T HA 0.640 4.984 4.350 -0.010 0.000 0.284 8 T C 0.126 174.824 174.700 -0.004 0.000 1.004 8 T CA -0.647 61.451 62.100 -0.004 0.000 1.063 8 T CB 1.402 70.266 68.868 -0.006 0.000 0.992 8 T HN 0.154 nan 8.240 nan 0.000 0.483 9 L N 1.350 122.571 121.223 -0.003 0.000 2.304 9 L HA 0.829 5.163 4.340 -0.010 0.000 0.268 9 L C -0.765 176.103 176.870 -0.004 0.000 1.010 9 L CA -0.710 54.128 54.840 -0.002 0.000 0.813 9 L CB 2.001 44.060 42.059 0.001 0.000 1.315 9 L HN 0.964 nan 8.230 nan 0.000 0.445 10 C N 1.200 120.498 119.300 -0.004 0.000 3.276 10 C HA 0.695 5.149 4.460 -0.010 0.000 0.370 10 C C -1.544 173.445 174.990 -0.003 0.000 1.624 10 C CA -0.613 58.400 59.018 -0.007 0.000 1.179 10 C CB 2.011 29.739 27.740 -0.020 0.000 1.909 10 C HN 0.646 nan 8.230 nan 0.000 0.434 11 I N -0.167 120.398 120.570 -0.008 0.000 2.741 11 I HA 0.810 4.974 4.170 -0.010 0.000 0.288 11 I C -0.520 175.589 176.117 -0.012 0.000 1.482 11 I CA -0.667 60.639 61.300 0.010 0.000 1.050 11 I CB 0.781 38.804 38.000 0.038 0.000 1.388 11 I HN 1.093 nan 8.210 nan 0.000 0.428 12 G N 4.338 113.129 108.800 -0.016 0.000 2.650 12 G HA2 0.813 4.767 3.960 -0.010 0.000 0.310 12 G HA3 0.813 4.767 3.960 -0.010 0.000 0.310 12 G C -2.065 172.839 174.900 0.008 0.000 1.270 12 G CA -0.377 44.622 45.100 -0.169 0.000 0.810 12 G HN 1.008 nan 8.290 nan 0.000 0.493 13 Y N -2.444 117.875 120.300 0.031 0.000 2.689 13 Y HA 0.764 5.307 4.550 -0.010 0.000 0.333 13 Y C -0.146 175.799 175.900 0.076 0.000 1.190 13 Y CA -1.394 56.742 58.100 0.060 0.000 1.063 13 Y CB 0.724 39.218 38.460 0.058 0.000 1.294 13 Y HN 0.830 nan 8.280 nan 0.000 0.466 14 H N 0.762 119.961 119.070 0.216 0.000 2.660 14 H HA 0.743 5.294 4.556 -0.008 0.000 0.374 14 H C -0.791 174.625 175.328 0.147 0.000 1.291 14 H CA 0.621 56.751 56.048 0.137 0.000 1.437 14 H CB 0.884 30.730 29.762 0.141 0.000 1.509 14 H HN 1.008 nan 8.280 nan 0.000 0.614 15 A N 2.585 125.077 122.820 -0.546 0.000 2.597 15 A HA 0.476 4.790 4.320 -0.010 0.000 0.292 15 A C -1.424 175.971 177.584 -0.315 0.000 1.057 15 A CA -0.390 51.520 52.037 -0.212 0.000 0.674 15 A CB 1.284 20.208 19.000 -0.127 0.000 1.278 15 A HN 1.032 nan 8.150 nan 0.000 0.416 16 N N -0.678 117.982 118.700 -0.067 0.000 3.449 16 N HA 0.258 4.992 4.740 -0.010 0.000 0.312 16 N C -0.576 174.923 175.510 -0.018 0.000 1.557 16 N CA -0.154 52.883 53.050 -0.020 0.000 0.864 16 N CB -0.041 38.504 38.487 0.097 0.000 1.799 16 N HN 0.503 nan 8.380 nan 0.000 0.554 17 N N -1.359 117.333 118.700 -0.013 0.000 2.362 17 N HA 0.110 4.844 4.740 -0.010 0.000 0.211 17 N C -0.561 174.933 175.510 -0.026 0.000 1.170 17 N CA -0.293 52.747 53.050 -0.017 0.000 0.828 17 N CB -0.147 38.334 38.487 -0.011 0.000 1.034 17 N HN 0.469 nan 8.380 nan 0.000 0.475 18 S N -0.106 115.570 115.700 -0.040 0.000 2.549 18 S HA 0.171 4.635 4.470 -0.010 0.000 0.279 18 S C 1.061 175.642 174.600 -0.033 0.000 1.321 18 S CA -0.130 58.035 58.200 -0.057 0.000 1.054 18 S CB 0.343 63.479 63.200 -0.107 0.000 0.899 18 S HN 0.529 nan 8.310 nan 0.000 0.497 19 T N 0.668 115.205 114.554 -0.028 0.000 3.044 19 T HA 0.221 4.564 4.350 -0.010 0.000 0.260 19 T C -0.158 174.533 174.700 -0.015 0.000 1.019 19 T CA -0.497 61.593 62.100 -0.017 0.000 0.921 19 T CB -0.205 68.655 68.868 -0.013 0.000 1.053 19 T HN 0.485 nan 8.240 nan 0.000 0.533 20 D N 3.909 124.296 120.400 -0.021 0.000 2.533 20 D HA 0.199 4.833 4.640 -0.010 0.000 0.236 20 D C 0.111 176.407 176.300 -0.007 0.000 1.137 20 D CA 0.863 54.855 54.000 -0.013 0.000 0.867 20 D CB 0.800 41.590 40.800 -0.017 0.000 1.170 20 D HN 0.449 nan 8.370 nan 0.000 0.474 21 T N -0.764 113.788 114.554 -0.003 0.000 2.848 21 T HA 0.596 4.940 4.350 -0.010 0.000 0.285 21 T C 0.161 174.860 174.700 -0.001 0.000 0.995 21 T CA -1.004 61.095 62.100 -0.002 0.000 0.970 21 T CB 1.457 70.323 68.868 -0.004 0.000 0.976 21 T HN 0.219 nan 8.240 nan 0.000 0.441 22 V N -1.037 118.877 119.914 -0.000 0.000 3.113 22 V HA 0.876 4.990 4.120 -0.010 0.000 0.316 22 V C -1.420 174.671 176.094 -0.006 0.000 1.125 22 V CA -1.031 61.268 62.300 -0.001 0.000 1.026 22 V CB 2.124 33.949 31.823 0.003 0.000 1.080 22 V HN 0.748 nan 8.190 nan 0.000 0.444 23 D N 1.175 121.569 120.400 -0.009 0.000 2.252 23 D HA 0.746 5.380 4.640 -0.010 0.000 0.245 23 D C 0.142 176.434 176.300 -0.013 0.000 1.009 23 D CA 0.099 54.091 54.000 -0.013 0.000 0.870 23 D CB 2.069 42.858 40.800 -0.018 0.000 1.251 23 D HN 1.122 nan 8.370 nan 0.000 0.460 24 T N -3.006 111.540 114.554 -0.013 0.000 2.807 24 T HA 0.386 4.730 4.350 -0.010 0.000 0.277 24 T C 1.121 175.812 174.700 -0.015 0.000 1.006 24 T CA -0.678 61.414 62.100 -0.013 0.000 1.006 24 T CB 0.493 69.354 68.868 -0.012 0.000 1.274 24 T HN -0.022 nan 8.240 nan 0.000 0.569 25 V N 0.661 120.566 119.914 -0.015 0.000 2.548 25 V HA 0.012 4.126 4.120 -0.010 0.000 0.249 25 V C 2.266 178.352 176.094 -0.014 0.000 1.055 25 V CA 1.362 63.653 62.300 -0.015 0.000 1.065 25 V CB -1.143 30.672 31.823 -0.014 0.000 0.681 25 V HN 0.709 nan 8.190 nan 0.000 0.462 26 L N -1.099 120.117 121.223 -0.013 0.000 2.556 26 L HA 0.363 4.697 4.340 -0.010 0.000 0.226 26 L C 0.833 177.696 176.870 -0.011 0.000 1.089 26 L CA 0.400 55.233 54.840 -0.011 0.000 0.864 26 L CB 0.282 42.334 42.059 -0.011 0.000 1.067 26 L HN 0.331 nan 8.230 nan 0.000 0.477 27 E N 0.281 120.475 120.200 -0.011 0.000 2.366 27 E HA 0.382 4.726 4.350 -0.010 0.000 0.278 27 E C -1.265 175.328 176.600 -0.010 0.000 0.923 27 E CA -0.631 55.763 56.400 -0.010 0.000 0.761 27 E CB 2.264 31.959 29.700 -0.009 0.000 1.231 27 E HN -0.080 nan 8.360 nan 0.000 0.443 28 K N 2.337 122.731 120.400 -0.010 0.000 2.207 28 K HA 0.399 4.712 4.320 -0.010 0.000 0.255 28 K C -0.841 175.754 176.600 -0.008 0.000 0.941 28 K CA -0.746 55.535 56.287 -0.010 0.000 0.825 28 K CB 1.196 33.689 32.500 -0.011 0.000 1.119 28 K HN 0.556 nan 8.250 nan 0.000 0.430 29 N N 0.717 119.412 118.700 -0.008 0.000 2.681 29 N HA -0.155 4.579 4.740 -0.010 0.000 0.259 29 N C -1.148 174.359 175.510 -0.004 0.000 1.066 29 N CA 0.339 53.386 53.050 -0.006 0.000 0.717 29 N CB -0.860 37.623 38.487 -0.006 0.000 0.885 29 N HN 0.151 nan 8.380 nan 0.000 0.547 30 V N 1.488 121.400 119.914 -0.003 0.000 2.383 30 V HA 0.177 4.291 4.120 -0.010 0.000 0.275 30 V C 0.959 177.054 176.094 0.002 0.000 1.036 30 V CA -0.297 62.003 62.300 -0.001 0.000 0.889 30 V CB 1.748 33.570 31.823 -0.003 0.000 0.985 30 V HN 0.229 nan 8.190 nan 0.000 0.459 31 T N 5.729 120.285 114.554 0.005 0.000 2.834 31 T HA 0.389 4.732 4.350 -0.010 0.000 0.298 31 T C 0.029 174.737 174.700 0.013 0.000 0.966 31 T CA -0.089 62.014 62.100 0.006 0.000 1.141 31 T CB 0.759 69.631 68.868 0.006 0.000 0.905 31 T HN 0.674 nan 8.240 nan 0.000 0.535 32 V N 1.180 121.102 119.914 0.013 0.000 2.919 32 V HA 0.623 4.737 4.120 -0.010 0.000 0.316 32 V C 1.329 177.433 176.094 0.017 0.000 1.077 32 V CA -0.597 61.720 62.300 0.028 0.000 0.977 32 V CB 1.258 33.101 31.823 0.034 0.000 1.039 32 V HN 0.848 nan 8.190 nan 0.000 0.441 33 T N -0.715 113.875 114.554 0.059 0.000 2.857 33 T HA 0.051 4.395 4.350 -0.010 0.000 0.266 33 T C 0.539 175.038 174.700 -0.336 0.000 1.048 33 T CA 1.501 63.592 62.100 -0.014 0.000 1.139 33 T CB -0.513 68.517 68.868 0.269 0.000 0.874 33 T HN 0.896 nan 8.240 nan 0.000 0.455 34 H N 0.046 119.132 119.070 0.026 0.000 2.961 34 H HA 0.720 5.270 4.556 -0.010 0.000 0.371 34 H C -0.665 174.667 175.328 0.007 0.000 1.190 34 H CA -0.410 55.644 56.048 0.009 0.000 1.138 34 H CB 2.212 31.968 29.762 -0.010 0.000 1.816 34 H HN 0.448 nan 8.280 nan 0.000 0.551 35 S N 0.149 115.920 115.700 0.118 0.000 2.615 35 S HA 0.690 5.153 4.470 -0.010 0.000 0.268 35 S C -1.245 173.388 174.600 0.054 0.000 1.146 35 S CA -0.504 57.737 58.200 0.068 0.000 0.818 35 S CB 0.932 64.157 63.200 0.041 0.000 1.111 35 S HN 0.944 nan 8.310 nan 0.000 0.465 36 V N -1.049 118.890 119.914 0.041 0.000 2.962 36 V HA 0.694 4.808 4.120 -0.010 0.000 0.313 36 V C -0.726 175.389 176.094 0.035 0.000 1.099 36 V CA -0.919 61.402 62.300 0.035 0.000 0.971 36 V CB 1.655 33.497 31.823 0.032 0.000 1.028 36 V HN 1.086 nan 8.190 nan 0.000 0.430 37 N N 1.597 120.317 118.700 0.034 0.000 2.426 37 N HA 0.510 5.244 4.740 -0.010 0.000 0.275 37 N C 0.290 175.833 175.510 0.056 0.000 1.019 37 N CA -0.713 52.361 53.050 0.040 0.000 0.941 37 N CB 1.532 40.039 38.487 0.034 0.000 1.123 37 N HN 0.808 nan 8.380 nan 0.000 0.486 38 L N 3.357 124.631 121.223 0.084 0.000 2.567 38 L HA 0.226 4.559 4.340 -0.010 0.000 0.225 38 L C 0.386 177.366 176.870 0.183 0.000 1.119 38 L CA 0.248 55.169 54.840 0.135 0.000 0.871 38 L CB 0.209 42.393 42.059 0.209 0.000 1.036 38 L HN 0.486 nan 8.230 nan 0.000 0.459 39 L N 1.396 122.697 121.223 0.131 0.000 2.265 39 L HA 0.311 4.645 4.340 -0.010 0.000 0.289 39 L C -0.244 176.679 176.870 0.088 0.000 1.033 39 L CA -0.435 54.482 54.840 0.128 0.000 0.814 39 L CB 1.576 43.678 42.059 0.072 0.000 1.203 39 L HN -0.017 nan 8.230 nan 0.000 0.423 40 E N 3.429 123.686 120.200 0.094 0.000 2.229 40 E HA 0.142 4.486 4.350 -0.010 0.000 0.283 40 E C -0.629 176.024 176.600 0.089 0.000 1.030 40 E CA -0.235 56.210 56.400 0.075 0.000 0.836 40 E CB 0.882 30.621 29.700 0.066 0.000 1.068 40 E HN 0.546 nan 8.360 nan 0.000 0.401 41 D N 3.433 123.879 120.400 0.077 0.000 2.837 41 D HA 0.201 4.835 4.640 -0.010 0.000 0.340 41 D C -0.656 175.699 176.300 0.091 0.000 1.451 41 D CA -0.450 53.605 54.000 0.092 0.000 0.798 41 D CB -0.111 40.729 40.800 0.068 0.000 1.169 41 D HN 0.194 nan 8.370 nan 0.000 0.449 42 K N 0.613 121.065 120.400 0.087 0.000 2.652 42 K HA 0.313 4.627 4.320 -0.010 0.000 0.249 42 K C -1.406 175.228 176.600 0.056 0.000 0.986 42 K CA -0.593 55.714 56.287 0.033 0.000 0.867 42 K CB 1.274 33.769 32.500 -0.008 0.000 1.201 42 K HN 0.348 nan 8.250 nan 0.000 0.450 43 H N -0.089 118.984 119.070 0.005 0.000 2.567 43 H HA 0.302 4.851 4.556 -0.012 0.000 0.345 43 H C 0.392 175.704 175.328 -0.026 0.000 1.169 43 H CA -0.883 55.159 56.048 -0.010 0.000 1.227 43 H CB 1.067 30.823 29.762 -0.010 0.000 1.607 43 H HN 0.608 nan 8.280 nan 0.000 0.534 44 N N 0.629 119.331 118.700 0.003 0.000 2.461 44 N HA 0.044 4.778 4.740 -0.010 0.000 0.188 44 N C 0.767 176.242 175.510 -0.059 0.000 1.134 44 N CA 0.069 53.074 53.050 -0.075 0.000 0.878 44 N CB 0.182 38.631 38.487 -0.063 0.000 0.972 44 N HN 0.989 nan 8.380 nan 0.000 0.456 45 G N 0.808 109.700 108.800 0.154 0.000 2.225 45 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.267 45 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.267 45 G C -0.453 174.469 174.900 0.036 0.000 1.024 45 G CA 0.378 45.595 45.100 0.195 0.000 0.784 45 G HN 0.490 nan 8.290 nan 0.000 0.507 46 K N -0.577 119.820 120.400 -0.006 0.000 2.316 46 K HA 0.592 4.906 4.320 -0.010 0.000 0.251 46 K C 0.271 176.893 176.600 0.036 0.000 0.934 46 K CA -1.005 55.253 56.287 -0.049 0.000 0.802 46 K CB 1.866 34.227 32.500 -0.232 0.000 1.171 46 K HN 0.073 nan 8.250 nan 0.000 0.426 47 L N 3.693 124.972 121.223 0.092 0.000 2.356 47 L HA 0.213 4.547 4.340 -0.010 0.000 0.282 47 L C -0.268 176.714 176.870 0.188 0.000 1.132 47 L CA -0.616 54.307 54.840 0.140 0.000 0.923 47 L CB -0.318 41.844 42.059 0.173 0.000 1.278 47 L HN 0.646 nan 8.230 nan 0.000 0.436 48 c N 1.834 120.532 118.600 0.164 0.000 2.345 48 c HA 0.346 4.910 4.570 -0.010 0.000 0.369 48 c C 0.876 175.105 174.090 0.232 0.000 1.273 48 c CA -1.163 55.261 56.329 0.159 0.000 2.310 48 c CB 1.084 43.648 42.510 0.090 0.000 2.219 48 c HN 0.648 nan 8.230 nan 0.000 0.587 49 K N 0.447 120.948 120.400 0.168 0.000 2.219 49 K HA 0.187 4.501 4.320 -0.010 0.000 0.258 49 K C 0.609 177.322 176.600 0.188 0.000 1.008 49 K CA -0.295 56.105 56.287 0.188 0.000 0.928 49 K CB 0.504 33.065 32.500 0.101 0.000 0.983 49 K HN 0.564 nan 8.250 nan 0.000 0.484 50 L N 1.257 122.616 121.223 0.226 0.000 2.269 50 L HA 0.018 4.352 4.340 -0.010 0.000 0.200 50 L C 2.037 178.950 176.870 0.072 0.000 1.069 50 L CA 0.776 55.695 54.840 0.132 0.000 0.804 50 L CB 0.161 42.317 42.059 0.161 0.000 0.987 50 L HN 0.606 nan 8.230 nan 0.000 0.468 51 R N -1.207 119.339 120.500 0.076 0.000 1.921 51 R HA 0.216 4.550 4.340 -0.010 0.000 0.190 51 R C 1.337 177.663 176.300 0.043 0.000 1.595 51 R CA 0.807 56.934 56.100 0.045 0.000 1.236 51 R CB -0.495 29.827 30.300 0.037 0.000 1.010 51 R HN 0.246 nan 8.270 nan 0.000 0.482 52 G N 0.655 109.481 108.800 0.042 0.000 3.581 52 G HA2 0.230 4.183 3.960 -0.010 0.000 0.248 52 G HA3 0.230 4.183 3.960 -0.010 0.000 0.248 52 G C -0.265 174.661 174.900 0.042 0.000 1.037 52 G CA -0.185 44.938 45.100 0.038 0.000 0.902 52 G HN -0.011 nan 8.290 nan 0.000 0.512 53 V N 1.639 121.584 119.914 0.052 0.000 2.567 53 V HA 0.714 4.828 4.120 -0.010 0.000 0.289 53 V C 0.672 176.800 176.094 0.056 0.000 1.049 53 V CA -0.767 61.562 62.300 0.049 0.000 0.969 53 V CB 1.250 33.099 31.823 0.043 0.000 0.995 53 V HN 0.352 nan 8.190 nan 0.000 0.471 54 A N 7.132 129.967 122.820 0.025 0.000 2.322 54 A HA 0.741 5.055 4.320 -0.010 0.000 0.269 54 A C -2.249 175.254 177.584 -0.134 0.000 1.094 54 A CA -1.525 50.496 52.037 -0.027 0.000 0.807 54 A CB 0.217 19.197 19.000 -0.033 0.000 1.047 54 A HN 0.672 nan 8.150 nan 0.000 0.487 55 P HA 0.212 nan 4.420 nan 0.000 0.274 55 P C -0.789 176.229 177.300 -0.471 0.000 1.237 55 P CA -0.324 62.306 63.100 -0.784 0.000 0.793 55 P CB 0.693 31.581 31.700 -1.353 0.000 0.977 56 L N 3.166 124.025 121.223 -0.606 0.000 2.268 56 L HA 0.257 4.590 4.340 -0.010 0.000 0.289 56 L C 0.024 176.496 176.870 -0.664 0.000 1.064 56 L CA -0.251 54.120 54.840 -0.782 0.000 0.824 56 L CB -0.825 40.263 42.059 -1.618 0.000 1.202 56 L HN 0.400 nan 8.230 nan 0.000 0.433 57 H N 5.298 124.050 119.070 -0.530 0.000 2.604 57 H HA 0.175 4.724 4.556 -0.011 0.000 0.306 57 H C 0.227 175.300 175.328 -0.425 0.000 1.075 57 H CA -0.434 55.370 56.048 -0.407 0.000 1.357 57 H CB 1.585 31.183 29.762 -0.272 0.000 1.426 57 H HN 0.619 nan 8.280 nan 0.000 0.470 58 L N 4.593 125.449 121.223 -0.611 0.000 2.446 58 L HA 0.090 4.424 4.340 -0.010 0.000 0.219 58 L C 1.925 178.652 176.870 -0.239 0.000 1.116 58 L CA 1.339 55.908 54.840 -0.452 0.000 0.844 58 L CB -0.770 41.011 42.059 -0.464 0.000 0.970 58 L HN 1.111 nan 8.230 nan 0.000 0.457 59 G N 0.214 108.885 108.800 -0.216 0.000 2.574 59 G HA2 -0.507 3.447 3.960 -0.010 0.000 0.301 59 G HA3 -0.507 3.447 3.960 -0.010 0.000 0.301 59 G C 1.163 176.032 174.900 -0.052 0.000 1.166 59 G CA 0.679 45.793 45.100 0.023 0.000 0.971 59 G HN 0.220 nan 8.290 nan 0.000 0.542 60 K N 0.685 121.071 120.400 -0.024 0.000 2.525 60 K HA 0.319 4.633 4.320 -0.010 0.000 0.192 60 K C 0.560 177.139 176.600 -0.035 0.000 1.029 60 K CA 0.886 57.160 56.287 -0.023 0.000 1.029 60 K CB -0.492 32.005 32.500 -0.004 0.000 0.814 60 K HN 0.644 nan 8.250 nan 0.000 0.503 61 c N 1.167 119.733 118.600 -0.056 0.000 2.562 61 c HA 0.518 5.081 4.570 -0.010 0.000 0.332 61 c C -0.333 173.710 174.090 -0.078 0.000 1.201 61 c CA -1.352 54.953 56.329 -0.041 0.000 1.803 61 c CB 1.095 43.605 42.510 -0.001 0.000 2.328 61 c HN 0.597 nan 8.230 nan 0.000 0.500 62 N N 0.661 119.336 118.700 -0.041 0.000 2.502 62 N HA 0.409 5.143 4.740 -0.010 0.000 0.280 62 N C 0.803 176.319 175.510 0.010 0.000 1.223 62 N CA -0.852 52.170 53.050 -0.047 0.000 0.966 62 N CB 0.259 38.737 38.487 -0.015 0.000 1.203 62 N HN 0.395 nan 8.380 nan 0.000 0.565 63 I N -0.286 120.290 120.570 0.011 0.000 2.145 63 I HA -0.328 3.836 4.170 -0.010 0.000 0.244 63 I C 2.254 178.442 176.117 0.119 0.000 1.075 63 I CA 2.000 63.354 61.300 0.090 0.000 1.332 63 I CB -1.993 35.979 38.000 -0.047 0.000 1.033 63 I HN 0.766 nan 8.210 nan 0.000 0.410 64 A N 1.069 123.932 122.820 0.071 0.000 1.859 64 A HA -0.188 4.126 4.320 -0.010 0.000 0.217 64 A C 2.551 180.107 177.584 -0.047 0.000 1.198 64 A CA 2.407 54.378 52.037 -0.110 0.000 0.629 64 A CB -1.509 17.253 19.000 -0.397 0.000 0.830 64 A HN 0.452 nan 8.150 nan 0.000 0.446 65 G N -1.854 106.943 108.800 -0.005 0.000 2.440 65 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.218 65 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.218 65 G C 1.394 176.340 174.900 0.077 0.000 1.154 65 G CA 1.223 46.347 45.100 0.040 0.000 0.767 65 G HN 0.758 nan 8.290 nan 0.000 0.552 66 W N 1.542 122.785 121.300 -0.095 0.000 2.358 66 W HA 0.013 4.667 4.660 -0.009 0.000 0.303 66 W C 2.217 178.691 176.519 -0.076 0.000 1.208 66 W CA 1.475 58.754 57.345 -0.110 0.000 1.274 66 W CB -0.241 29.101 29.460 -0.197 0.000 1.138 66 W HN 0.211 nan 8.180 nan 0.000 0.515 67 I N 0.099 120.395 120.570 -0.458 0.000 2.406 67 I HA -0.229 3.935 4.170 -0.010 0.000 0.249 67 I C 2.405 178.381 176.117 -0.235 0.000 1.122 67 I CA 0.876 61.777 61.300 -0.665 0.000 1.431 67 I CB -0.854 36.819 38.000 -0.546 0.000 1.087 67 I HN -0.042 nan 8.210 nan 0.000 0.424 68 L N 1.020 122.136 121.223 -0.178 0.000 2.141 68 L HA -0.028 4.306 4.340 -0.010 0.000 0.209 68 L C 1.372 178.198 176.870 -0.073 0.000 1.094 68 L CA 1.169 55.869 54.840 -0.234 0.000 0.763 68 L CB -0.672 41.037 42.059 -0.584 0.000 0.908 68 L HN 0.594 nan 8.230 nan 0.000 0.437 69 G N 0.649 109.442 108.800 -0.011 0.000 2.288 69 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.205 69 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.205 69 G C -0.012 174.931 174.900 0.072 0.000 1.071 69 G CA -0.223 44.891 45.100 0.024 0.000 0.788 69 G HN 0.321 nan 8.290 nan 0.000 0.491 70 N N 0.533 119.300 118.700 0.111 0.000 2.357 70 N HA 0.102 4.835 4.740 -0.010 0.000 0.257 70 N C -0.320 175.166 175.510 -0.041 0.000 1.250 70 N CA -0.658 52.411 53.050 0.032 0.000 0.862 70 N CB 1.093 39.613 38.487 0.056 0.000 1.066 70 N HN 0.089 nan 8.380 nan 0.000 0.468 71 P HA -0.126 nan 4.420 nan 0.000 0.216 71 P C 0.311 177.593 177.300 -0.031 0.000 1.150 71 P CA 1.346 64.329 63.100 -0.195 0.000 0.843 71 P CB 0.287 31.869 31.700 -0.196 0.000 0.787 72 E N -1.973 118.251 120.200 0.040 0.000 2.445 72 E HA 0.056 4.399 4.350 -0.010 0.000 0.189 72 E C 0.332 176.963 176.600 0.052 0.000 1.069 72 E CA 0.231 56.677 56.400 0.076 0.000 0.871 72 E CB -0.630 29.108 29.700 0.063 0.000 0.991 72 E HN 0.252 nan 8.360 nan 0.000 0.481 73 c N 0.775 119.401 118.600 0.044 0.000 2.849 73 c HA 0.263 4.827 4.570 -0.010 0.000 0.271 73 c C 1.041 175.175 174.090 0.074 0.000 1.519 73 c CA -0.916 55.450 56.329 0.063 0.000 1.783 73 c CB -0.453 42.108 42.510 0.086 0.000 2.869 73 c HN 0.329 nan 8.230 nan 0.000 0.527 74 E N 0.564 120.795 120.200 0.050 0.000 2.397 74 E HA 0.217 4.561 4.350 -0.010 0.000 0.254 74 E C 1.069 177.704 176.600 0.058 0.000 1.231 74 E CA 0.639 57.068 56.400 0.049 0.000 0.954 74 E CB 0.391 30.114 29.700 0.039 0.000 1.024 74 E HN 0.229 nan 8.360 nan 0.000 0.481 75 S N -0.211 115.522 115.700 0.054 0.000 2.488 75 S HA -0.175 4.289 4.470 -0.010 0.000 0.258 75 S C -0.304 174.314 174.600 0.030 0.000 1.281 75 S CA 0.883 59.107 58.200 0.040 0.000 1.334 75 S CB -1.060 62.160 63.200 0.032 0.000 1.647 75 S HN 0.473 nan 8.310 nan 0.000 0.635 76 L N 2.251 123.504 121.223 0.050 0.000 2.488 76 L HA 0.586 4.920 4.340 -0.010 0.000 0.250 76 L C 0.545 177.467 176.870 0.086 0.000 1.280 76 L CA 0.747 55.593 54.840 0.011 0.000 0.929 76 L CB 0.865 42.881 42.059 -0.071 0.000 1.200 76 L HN 0.399 nan 8.230 nan 0.000 0.495 77 S N -1.735 114.040 115.700 0.126 0.000 2.560 77 S HA -0.024 4.440 4.470 -0.010 0.000 0.281 77 S C 0.861 175.594 174.600 0.221 0.000 1.075 77 S CA 0.450 58.803 58.200 0.256 0.000 1.295 77 S CB 0.172 63.526 63.200 0.258 0.000 1.156 77 S HN 0.522 nan 8.310 nan 0.000 0.627 78 T N 1.543 116.176 114.554 0.132 0.000 4.622 78 T HA 0.626 4.969 4.350 -0.010 0.000 0.223 78 T C 0.108 174.889 174.700 0.135 0.000 0.939 78 T CA 0.301 62.475 62.100 0.124 0.000 1.070 78 T CB -0.632 68.280 68.868 0.074 0.000 1.391 78 T HN 0.798 nan 8.240 nan 0.000 1.063 79 A N 0.925 123.880 122.820 0.225 0.000 2.375 79 A HA 0.667 4.981 4.320 -0.010 0.000 0.295 79 A C 0.762 178.579 177.584 0.388 0.000 1.066 79 A CA -0.887 51.317 52.037 0.278 0.000 0.722 79 A CB 1.483 20.644 19.000 0.268 0.000 1.206 79 A HN 0.408 nan 8.150 nan 0.000 0.435 80 S N 0.586 116.451 115.700 0.275 0.000 2.492 80 S HA 0.268 4.732 4.470 -0.010 0.000 0.218 80 S C 0.714 175.394 174.600 0.134 0.000 1.016 80 S CA 0.704 59.042 58.200 0.230 0.000 0.916 80 S CB -0.032 63.253 63.200 0.142 0.000 0.791 80 S HN 1.546 nan 8.310 nan 0.000 0.513 81 S N 0.185 115.944 115.700 0.099 0.000 2.595 81 S HA 0.684 5.148 4.470 -0.010 0.000 0.270 81 S C -2.174 172.452 174.600 0.044 0.000 1.145 81 S CA -1.286 56.825 58.200 -0.148 0.000 0.825 81 S CB 0.757 63.893 63.200 -0.107 0.000 1.107 81 S HN 0.584 nan 8.310 nan 0.000 0.461 82 W N -0.078 121.174 121.300 -0.080 0.000 3.707 82 W HA 0.624 5.277 4.660 -0.011 0.000 0.294 82 W C 0.412 176.872 176.519 -0.098 0.000 1.248 82 W CA -0.250 57.010 57.345 -0.143 0.000 1.217 82 W CB 0.264 29.569 29.460 -0.257 0.000 1.306 82 W HN 0.853 nan 8.180 nan 0.000 0.532 83 S N 1.115 116.895 115.700 0.133 0.000 2.383 83 S HA 0.046 4.510 4.470 -0.010 0.000 0.227 83 S C 0.283 175.081 174.600 0.330 0.000 1.026 83 S CA 1.692 60.005 58.200 0.189 0.000 0.981 83 S CB -0.678 62.685 63.200 0.271 0.000 0.818 83 S HN 0.932 nan 8.310 nan 0.000 0.472 84 Y N -1.559 118.838 120.300 0.162 0.000 2.670 84 Y HA 0.766 5.310 4.550 -0.010 0.000 0.334 84 Y C -1.305 174.598 175.900 0.005 0.000 1.185 84 Y CA -1.887 56.271 58.100 0.096 0.000 1.053 84 Y CB 0.837 39.301 38.460 0.007 0.000 1.298 84 Y HN -0.053 nan 8.280 nan 0.000 0.459 85 I N 2.539 123.091 120.570 -0.030 0.000 2.404 85 I HA 0.521 4.685 4.170 -0.010 0.000 0.293 85 I C -1.014 174.970 176.117 -0.222 0.000 0.992 85 I CA -1.288 59.816 61.300 -0.327 0.000 1.149 85 I CB 1.931 39.705 38.000 -0.376 0.000 1.315 85 I HN 0.431 nan 8.210 nan 0.000 0.446 86 V N 5.802 125.503 119.914 -0.354 0.000 2.417 86 V HA 0.362 4.476 4.120 -0.010 0.000 0.291 86 V C -0.188 175.624 176.094 -0.471 0.000 1.024 86 V CA -0.537 61.586 62.300 -0.295 0.000 0.861 86 V CB 1.596 33.300 31.823 -0.199 0.000 0.985 86 V HN 0.700 nan 8.190 nan 0.000 0.436 87 E N 2.066 122.065 120.200 -0.335 0.000 2.199 87 E HA 0.523 4.867 4.350 -0.010 0.000 0.269 87 E C -0.380 176.075 176.600 -0.241 0.000 0.899 87 E CA -0.564 55.644 56.400 -0.320 0.000 0.772 87 E CB 1.984 31.552 29.700 -0.219 0.000 1.155 87 E HN 0.835 nan 8.360 nan 0.000 0.408 88 T N 0.647 115.068 114.554 -0.222 0.000 2.889 88 T HA 0.265 4.609 4.350 -0.010 0.000 0.291 88 T C -2.024 172.630 174.700 -0.076 0.000 0.995 88 T CA -1.804 60.230 62.100 -0.109 0.000 1.092 88 T CB 1.364 70.198 68.868 -0.055 0.000 0.954 88 T HN 0.180 nan 8.240 nan 0.000 0.506 89 P HA 0.012 nan 4.420 nan 0.000 0.226 89 P C 0.926 178.209 177.300 -0.028 0.000 1.146 89 P CA 0.581 63.660 63.100 -0.036 0.000 0.773 89 P CB 0.182 31.868 31.700 -0.024 0.000 0.772 90 S N -0.962 114.722 115.700 -0.027 0.000 2.574 90 S HA 0.150 4.614 4.470 -0.010 0.000 0.242 90 S C 0.255 174.841 174.600 -0.024 0.000 0.982 90 S CA -0.515 57.674 58.200 -0.019 0.000 0.977 90 S CB -0.760 62.434 63.200 -0.010 0.000 0.814 90 S HN 0.076 nan 8.310 nan 0.000 0.464 91 S N 0.833 116.510 115.700 -0.038 0.000 2.422 91 S HA 0.516 4.980 4.470 -0.010 0.000 0.298 91 S C -0.421 174.161 174.600 -0.030 0.000 1.118 91 S CA -0.585 57.590 58.200 -0.042 0.000 1.083 91 S CB 1.209 64.364 63.200 -0.076 0.000 0.971 91 S HN 0.212 nan 8.310 nan 0.000 0.478 92 D N 2.236 122.624 120.400 -0.019 0.000 2.520 92 D HA 0.103 4.737 4.640 -0.010 0.000 0.223 92 D C -0.504 175.792 176.300 -0.007 0.000 1.186 92 D CA -0.045 53.947 54.000 -0.013 0.000 0.821 92 D CB -0.025 40.770 40.800 -0.008 0.000 1.072 92 D HN 0.614 nan 8.370 nan 0.000 0.518 93 N N 0.983 119.680 118.700 -0.004 0.000 2.819 93 N HA 0.291 5.025 4.740 -0.010 0.000 0.284 93 N C 0.767 176.282 175.510 0.009 0.000 1.196 93 N CA -0.242 52.811 53.050 0.006 0.000 1.114 93 N CB 0.942 39.436 38.487 0.012 0.000 1.437 93 N HN 0.076 nan 8.380 nan 0.000 0.518 94 G N -0.154 108.648 108.800 0.003 0.000 3.157 94 G HA2 0.043 3.997 3.960 -0.010 0.000 0.206 94 G HA3 0.043 3.997 3.960 -0.010 0.000 0.206 94 G C -0.114 174.800 174.900 0.024 0.000 1.903 94 G CA -0.328 44.763 45.100 -0.015 0.000 0.771 94 G HN 0.359 nan 8.290 nan 0.000 0.750 95 T N 0.133 114.681 114.554 -0.011 0.000 2.855 95 T HA 0.252 4.595 4.350 -0.010 0.000 0.290 95 T C 1.537 176.339 174.700 0.170 0.000 0.941 95 T CA 0.072 62.215 62.100 0.071 0.000 1.030 95 T CB 0.080 68.931 68.868 -0.028 0.000 0.935 95 T HN 0.641 nan 8.240 nan 0.000 0.564 96 c N 1.679 120.384 118.600 0.176 0.000 2.422 96 c HA 0.093 4.657 4.570 -0.010 0.000 0.279 96 c C 1.137 175.323 174.090 0.159 0.000 1.305 96 c CA -0.698 55.681 56.329 0.083 0.000 1.757 96 c CB -1.658 40.823 42.510 -0.048 0.000 1.962 96 c HN 0.805 nan 8.230 nan 0.000 0.499 97 Y N 3.279 123.701 120.300 0.205 0.000 2.350 97 Y HA 0.466 5.010 4.550 -0.010 0.000 0.340 97 Y C -2.328 173.733 175.900 0.269 0.000 1.006 97 Y CA -2.657 55.594 58.100 0.252 0.000 1.166 97 Y CB 0.589 39.247 38.460 0.330 0.000 1.168 97 Y HN 0.058 nan 8.280 nan 0.000 0.502 98 P HA 0.245 nan 4.420 nan 0.000 0.265 98 P C -0.320 177.146 177.300 0.276 0.000 1.187 98 P CA 0.576 63.760 63.100 0.140 0.000 0.766 98 P CB 0.706 32.397 31.700 -0.015 0.000 0.820 99 G N 0.990 109.919 108.800 0.215 0.000 2.320 99 G HA2 0.308 4.262 3.960 -0.010 0.000 0.297 99 G HA3 0.308 4.262 3.960 -0.010 0.000 0.297 99 G C -2.121 172.860 174.900 0.134 0.000 1.344 99 G CA -0.586 44.600 45.100 0.143 0.000 0.851 99 G HN 0.443 nan 8.290 nan 0.000 0.567 100 D N -0.660 119.764 120.400 0.041 0.000 2.193 100 D HA 0.581 5.215 4.640 -0.010 0.000 0.244 100 D C -1.006 175.325 176.300 0.051 0.000 1.064 100 D CA -0.461 53.567 54.000 0.046 0.000 0.845 100 D CB 1.254 42.049 40.800 -0.008 0.000 1.148 100 D HN 0.234 nan 8.370 nan 0.000 0.464 101 F N 5.342 125.281 119.950 -0.018 0.000 2.334 101 F HA 0.286 4.808 4.527 -0.010 0.000 0.365 101 F C 0.075 175.879 175.800 0.008 0.000 1.124 101 F CA -1.097 56.883 58.000 -0.033 0.000 1.166 101 F CB 0.335 39.199 39.000 -0.227 0.000 1.355 101 F HN 0.204 nan 8.300 nan 0.000 0.532 102 I N 5.587 126.192 120.570 0.059 0.000 2.683 102 I HA -0.050 4.114 4.170 -0.010 0.000 0.286 102 I C 0.451 176.792 176.117 0.374 0.000 1.175 102 I CA 0.194 61.537 61.300 0.072 0.000 1.429 102 I CB -0.151 37.704 38.000 -0.242 0.000 1.371 102 I HN 0.623 nan 8.210 nan 0.000 0.569 103 D N 4.479 125.076 120.400 0.329 0.000 2.689 103 D HA -0.292 4.342 4.640 -0.010 0.000 0.237 103 D C 0.830 177.488 176.300 0.596 0.000 1.148 103 D CA 0.705 54.952 54.000 0.411 0.000 0.656 103 D CB -1.264 39.744 40.800 0.347 0.000 1.050 103 D HN 0.708 nan 8.370 nan 0.000 0.426 104 Y N 0.895 121.365 120.300 0.284 0.000 2.133 104 Y HA -0.158 4.387 4.550 -0.010 0.000 0.287 104 Y C 1.992 177.835 175.900 -0.095 0.000 1.134 104 Y CA 2.220 60.304 58.100 -0.026 0.000 1.133 104 Y CB 0.003 38.346 38.460 -0.195 0.000 0.987 104 Y HN -0.018 nan 8.280 nan 0.000 0.502 105 E N 0.355 120.466 120.200 -0.149 0.000 2.118 105 E HA -0.183 4.161 4.350 -0.010 0.000 0.195 105 E C 2.075 178.586 176.600 -0.149 0.000 0.992 105 E CA 1.492 57.748 56.400 -0.240 0.000 0.804 105 E CB -0.232 29.423 29.700 -0.075 0.000 0.741 105 E HN 0.468 nan 8.360 nan 0.000 0.458 106 E N 0.416 120.632 120.200 0.026 0.000 2.051 106 E HA -0.136 4.208 4.350 -0.010 0.000 0.192 106 E C 2.150 178.757 176.600 0.011 0.000 0.991 106 E CA 0.480 56.951 56.400 0.119 0.000 0.799 106 E CB -0.341 29.555 29.700 0.327 0.000 0.748 106 E HN 0.280 nan 8.360 nan 0.000 0.449 107 L N 0.820 121.974 121.223 -0.115 0.000 2.013 107 L HA -0.260 4.074 4.340 -0.010 0.000 0.212 107 L C 2.596 179.216 176.870 -0.418 0.000 1.073 107 L CA 1.609 56.088 54.840 -0.602 0.000 0.753 107 L CB -0.184 41.363 42.059 -0.853 0.000 0.890 107 L HN 0.120 nan 8.230 nan 0.000 0.432 108 R N -0.432 119.802 120.500 -0.443 0.000 2.091 108 R HA -0.256 4.078 4.340 -0.010 0.000 0.238 108 R C 2.112 178.298 176.300 -0.191 0.000 1.136 108 R CA 1.738 57.620 56.100 -0.364 0.000 0.959 108 R CB -0.355 29.640 30.300 -0.508 0.000 0.856 108 R HN 0.317 nan 8.270 nan 0.000 0.437 109 E N 1.039 121.149 120.200 -0.151 0.000 2.110 109 E HA -0.188 4.155 4.350 -0.010 0.000 0.193 109 E C 1.916 178.499 176.600 -0.028 0.000 0.988 109 E CA 1.513 57.873 56.400 -0.066 0.000 0.804 109 E CB 0.059 29.739 29.700 -0.033 0.000 0.745 109 E HN 0.309 nan 8.360 nan 0.000 0.458 110 Q N -0.504 119.272 119.800 -0.040 0.000 2.172 110 Q HA -0.042 4.291 4.340 -0.010 0.000 0.200 110 Q C 2.088 178.098 176.000 0.016 0.000 0.964 110 Q CA 0.871 56.672 55.803 -0.003 0.000 0.855 110 Q CB 0.109 28.841 28.738 -0.011 0.000 0.918 110 Q HN 0.373 nan 8.270 nan 0.000 0.444 111 L N 1.202 122.431 121.223 0.010 0.000 2.567 111 L HA -0.008 4.326 4.340 -0.010 0.000 0.225 111 L C 2.375 179.396 176.870 0.252 0.000 1.119 111 L CA 0.263 55.190 54.840 0.145 0.000 0.871 111 L CB -0.150 42.003 42.059 0.156 0.000 1.036 111 L HN 0.186 nan 8.230 nan 0.000 0.459 112 S N -1.626 114.148 115.700 0.122 0.000 2.407 112 S HA -0.167 4.296 4.470 -0.010 0.000 0.235 112 S C 1.028 175.784 174.600 0.261 0.000 1.036 112 S CA 1.117 59.401 58.200 0.141 0.000 1.013 112 S CB -0.173 63.060 63.200 0.054 0.000 0.820 112 S HN 0.284 nan 8.310 nan 0.000 0.476 113 S N 0.112 115.886 115.700 0.123 0.000 2.689 113 S HA 0.557 5.021 4.470 -0.010 0.000 0.274 113 S C -0.946 173.475 174.600 -0.298 0.000 1.176 113 S CA -0.452 57.699 58.200 -0.081 0.000 1.014 113 S CB 1.389 64.583 63.200 -0.009 0.000 1.071 113 S HN 0.968 nan 8.310 nan 0.000 0.478 114 V N 2.754 122.207 119.914 -0.769 0.000 2.680 114 V HA 0.751 4.865 4.120 -0.010 0.000 0.309 114 V C 0.937 176.753 176.094 -0.464 0.000 1.052 114 V CA -0.338 61.608 62.300 -0.591 0.000 0.908 114 V CB 1.441 32.824 31.823 -0.733 0.000 1.001 114 V HN 0.735 nan 8.190 nan 0.000 0.431 115 S N 2.733 118.301 115.700 -0.220 0.000 2.348 115 S HA 0.098 4.562 4.470 -0.010 0.000 0.219 115 S C 0.962 175.504 174.600 -0.097 0.000 1.033 115 S CA 1.087 59.208 58.200 -0.131 0.000 0.974 115 S CB -0.147 63.016 63.200 -0.062 0.000 0.868 115 S HN 1.565 nan 8.310 nan 0.000 0.459 116 S N -0.475 115.196 115.700 -0.049 0.000 2.541 116 S HA 0.708 5.172 4.470 -0.010 0.000 0.280 116 S C -1.240 173.431 174.600 0.118 0.000 1.112 116 S CA -0.708 57.508 58.200 0.027 0.000 0.925 116 S CB 1.616 64.836 63.200 0.034 0.000 1.067 116 S HN 0.263 nan 8.310 nan 0.000 0.479 117 F N 2.208 122.164 119.950 0.012 0.000 3.034 117 F HA 0.407 4.928 4.527 -0.010 0.000 0.371 117 F C -0.809 175.133 175.800 0.237 0.000 1.233 117 F CA -0.348 57.723 58.000 0.118 0.000 1.134 117 F CB 1.160 40.209 39.000 0.083 0.000 1.495 117 F HN 0.904 nan 8.300 nan 0.000 0.563 118 E N 4.678 124.904 120.200 0.044 0.000 2.212 118 E HA 0.452 4.795 4.350 -0.010 0.000 0.268 118 E C -1.156 175.502 176.600 0.096 0.000 0.902 118 E CA -1.179 55.303 56.400 0.137 0.000 0.779 118 E CB 1.990 31.767 29.700 0.128 0.000 1.172 118 E HN 0.595 nan 8.360 nan 0.000 0.409 119 R N 4.361 124.949 120.500 0.146 0.000 2.215 119 R HA 0.335 4.669 4.340 -0.010 0.000 0.336 119 R C -1.369 174.960 176.300 0.048 0.000 0.996 119 R CA -0.580 55.483 56.100 -0.062 0.000 0.847 119 R CB 0.310 30.610 30.300 -0.001 0.000 1.127 119 R HN 0.623 nan 8.270 nan 0.000 0.465 120 F N 0.355 120.217 119.950 -0.145 0.000 2.561 120 F HA 0.452 4.973 4.527 -0.011 0.000 0.321 120 F C -0.459 175.252 175.800 -0.149 0.000 1.065 120 F CA -1.330 56.630 58.000 -0.067 0.000 0.934 120 F CB 1.234 40.164 39.000 -0.117 0.000 1.215 120 F HN 0.398 nan 8.300 nan 0.000 0.471 121 E N 3.347 123.438 120.200 -0.181 0.000 2.104 121 E HA 0.117 4.461 4.350 -0.010 0.000 0.278 121 E C 0.757 177.098 176.600 -0.432 0.000 1.127 121 E CA -0.179 55.842 56.400 -0.633 0.000 0.897 121 E CB 0.718 30.072 29.700 -0.577 0.000 1.043 121 E HN 0.895 nan 8.360 nan 0.000 0.410 122 I N 4.544 124.675 120.570 -0.732 0.000 2.333 122 I HA -0.056 4.108 4.170 -0.010 0.000 0.246 122 I C -0.216 175.408 176.117 -0.822 0.000 1.106 122 I CA 0.857 61.651 61.300 -0.843 0.000 1.411 122 I CB 0.344 37.598 38.000 -1.242 0.000 1.082 122 I HN 0.385 nan 8.210 nan 0.000 0.420 123 F N 2.244 122.037 119.950 -0.261 0.000 2.532 123 F HA 0.438 4.959 4.527 -0.010 0.000 0.365 123 F C -2.373 173.306 175.800 -0.202 0.000 1.112 123 F CA -2.394 55.487 58.000 -0.200 0.000 1.082 123 F CB 0.684 39.644 39.000 -0.067 0.000 1.319 123 F HN -0.139 nan 8.300 nan 0.000 0.457 124 P HA -0.040 nan 4.420 nan 0.000 0.262 124 P C 0.726 177.999 177.300 -0.045 0.000 1.182 124 P CA 0.066 63.112 63.100 -0.090 0.000 0.761 124 P CB 0.948 32.598 31.700 -0.084 0.000 0.795 125 K N 2.198 122.617 120.400 0.031 0.000 2.147 125 K HA -0.117 4.197 4.320 -0.010 0.000 0.205 125 K C 0.958 177.615 176.600 0.094 0.000 1.049 125 K CA 1.739 58.113 56.287 0.145 0.000 0.936 125 K CB -0.182 32.401 32.500 0.139 0.000 0.722 125 K HN 0.521 nan 8.250 nan 0.000 0.446 126 T N -2.275 112.289 114.554 0.017 0.000 3.145 126 T HA 0.120 4.464 4.350 -0.010 0.000 0.255 126 T C 0.906 175.584 174.700 -0.037 0.000 1.039 126 T CA 0.175 62.280 62.100 0.008 0.000 0.928 126 T CB 0.509 69.384 68.868 0.011 0.000 1.029 126 T HN 0.197 nan 8.240 nan 0.000 0.554 127 S N -1.016 114.623 115.700 -0.103 0.000 2.661 127 S HA 0.212 4.675 4.470 -0.010 0.000 0.275 127 S C 1.460 175.910 174.600 -0.250 0.000 1.075 127 S CA -0.187 57.935 58.200 -0.129 0.000 1.251 127 S CB -0.015 63.127 63.200 -0.097 0.000 1.167 127 S HN 0.248 nan 8.310 nan 0.000 0.648 128 S N 0.631 116.044 115.700 -0.479 0.000 2.470 128 S HA 0.254 4.717 4.470 -0.010 0.000 0.222 128 S C -0.410 173.548 174.600 -1.070 0.000 1.024 128 S CA -0.147 57.464 58.200 -0.981 0.000 0.931 128 S CB -0.234 62.061 63.200 -1.509 0.000 0.791 128 S HN 0.762 nan 8.310 nan 0.000 0.513 129 W N 1.889 123.164 121.300 -0.042 0.000 2.319 129 W HA 0.430 5.084 4.660 -0.011 0.000 0.288 129 W C -2.672 173.850 176.519 0.005 0.000 0.959 129 W CA -1.682 55.650 57.345 -0.022 0.000 1.784 129 W CB 0.519 29.944 29.460 -0.058 0.000 1.848 129 W HN 0.044 nan 8.180 nan 0.000 0.408 130 P HA 0.032 nan 4.420 nan 0.000 0.245 130 P C 0.733 178.043 177.300 0.018 0.000 1.203 130 P CA 0.893 64.024 63.100 0.052 0.000 0.792 130 P CB 0.569 32.272 31.700 0.004 0.000 0.997 131 N N -1.125 117.589 118.700 0.023 0.000 2.187 131 N HA 0.072 4.806 4.740 -0.010 0.000 0.212 131 N C -0.089 175.079 175.510 -0.571 0.000 1.152 131 N CA 0.157 53.068 53.050 -0.233 0.000 0.872 131 N CB 0.229 38.547 38.487 -0.282 0.000 1.025 131 N HN 0.309 nan 8.380 nan 0.000 0.514 132 H N -0.913 118.109 119.070 -0.079 0.000 2.961 132 H HA 0.176 4.726 4.556 -0.010 0.000 0.371 132 H C -1.146 174.131 175.328 -0.084 0.000 1.190 132 H CA -0.678 55.270 56.048 -0.166 0.000 1.138 132 H CB 2.107 31.680 29.762 -0.313 0.000 1.816 132 H HN -0.079 nan 8.280 nan 0.000 0.551 133 D N 1.462 121.867 120.400 0.007 0.000 2.325 133 D HA 0.039 4.672 4.640 -0.010 0.000 0.251 133 D C 0.360 176.639 176.300 -0.034 0.000 1.196 133 D CA -0.019 53.970 54.000 -0.019 0.000 0.866 133 D CB 0.864 41.627 40.800 -0.061 0.000 1.101 133 D HN 0.565 nan 8.370 nan 0.000 0.476 134 S N 2.578 118.281 115.700 0.005 0.000 2.561 134 S HA 0.214 4.678 4.470 -0.010 0.000 0.245 134 S C 0.491 175.091 174.600 0.001 0.000 1.001 134 S CA -0.606 57.596 58.200 0.003 0.000 1.002 134 S CB 0.095 63.367 63.200 0.119 0.000 0.805 134 S HN 0.393 nan 8.310 nan 0.000 0.458 135 N N 1.356 120.034 118.700 -0.037 0.000 2.325 135 N HA 0.161 4.895 4.740 -0.010 0.000 0.220 135 N C 0.789 176.249 175.510 -0.083 0.000 1.176 135 N CA 0.068 53.098 53.050 -0.033 0.000 0.861 135 N CB 0.207 38.684 38.487 -0.016 0.000 1.230 135 N HN 0.305 nan 8.380 nan 0.000 0.479 136 K N 1.149 121.465 120.400 -0.140 0.000 2.487 136 K HA 0.157 4.471 4.320 -0.010 0.000 0.192 136 K C 0.786 177.185 176.600 -0.335 0.000 1.027 136 K CA 0.012 56.175 56.287 -0.206 0.000 1.054 136 K CB 0.173 32.539 32.500 -0.223 0.000 0.824 136 K HN 0.022 nan 8.250 nan 0.000 0.510 137 G N 2.496 111.099 108.800 -0.328 0.000 3.213 137 G HA2 0.263 4.217 3.960 -0.010 0.000 0.263 137 G HA3 0.263 4.217 3.960 -0.010 0.000 0.263 137 G C 0.184 174.876 174.900 -0.346 0.000 0.829 137 G CA -0.215 44.589 45.100 -0.493 0.000 1.983 137 G HN 0.072 nan 8.290 nan 0.000 0.616 138 V N -1.555 118.198 119.914 -0.268 0.000 3.155 138 V HA 1.001 5.115 4.120 -0.010 0.000 0.313 138 V C -0.409 175.708 176.094 0.038 0.000 1.162 138 V CA -0.765 61.522 62.300 -0.022 0.000 1.048 138 V CB 1.952 33.787 31.823 0.019 0.000 1.092 138 V HN 0.318 nan 8.190 nan 0.000 0.447 139 T N -0.370 114.301 114.554 0.195 0.000 2.885 139 T HA 0.653 4.997 4.350 -0.010 0.000 0.322 139 T C 0.600 175.410 174.700 0.184 0.000 1.387 139 T CA 0.288 62.533 62.100 0.242 0.000 1.041 139 T CB 1.647 70.822 68.868 0.511 0.000 1.287 139 T HN 1.755 nan 8.240 nan 0.000 0.491 140 A N 1.715 124.619 122.820 0.139 0.000 2.168 140 A HA 0.402 4.716 4.320 -0.010 0.000 0.215 140 A C 2.311 179.948 177.584 0.088 0.000 1.152 140 A CA 1.739 53.831 52.037 0.092 0.000 0.716 140 A CB -0.877 18.161 19.000 0.063 0.000 0.794 140 A HN 1.150 nan 8.150 nan 0.000 0.465 141 A N -1.231 121.663 122.820 0.125 0.000 1.929 141 A HA -0.028 4.286 4.320 -0.010 0.000 0.216 141 A C 1.226 178.853 177.584 0.073 0.000 1.176 141 A CA 1.276 53.365 52.037 0.086 0.000 0.628 141 A CB -0.627 18.423 19.000 0.084 0.000 0.816 141 A HN 0.554 nan 8.150 nan 0.000 0.444 142 c N 1.355 120.012 118.600 0.095 0.000 2.364 142 c HA 0.431 4.995 4.570 -0.010 0.000 0.405 142 c C -2.727 171.389 174.090 0.043 0.000 1.122 142 c CA -1.677 54.647 56.329 -0.007 0.000 1.601 142 c CB -0.610 41.799 42.510 -0.169 0.000 1.601 142 c HN 0.316 nan 8.230 nan 0.000 0.509 143 P HA 0.139 nan 4.420 nan 0.000 0.281 143 P C -0.398 176.986 177.300 0.139 0.000 1.252 143 P CA 0.419 63.570 63.100 0.085 0.000 0.778 143 P CB 0.251 31.986 31.700 0.058 0.000 0.895 144 H N 3.495 122.576 119.070 0.018 0.000 2.691 144 H HA 0.410 4.960 4.556 -0.010 0.000 0.281 144 H C -0.101 175.237 175.328 0.016 0.000 1.121 144 H CA -0.679 55.379 56.048 0.016 0.000 1.254 144 H CB 0.212 29.988 29.762 0.023 0.000 1.390 144 H HN 0.667 nan 8.280 nan 0.000 0.491 145 A N 3.364 126.133 122.820 -0.086 0.000 2.360 145 A HA -0.190 4.123 4.320 -0.010 0.000 0.289 145 A C 1.592 179.154 177.584 -0.037 0.000 1.437 145 A CA 1.148 53.122 52.037 -0.105 0.000 0.734 145 A CB -1.982 16.895 19.000 -0.204 0.000 1.145 145 A HN 1.436 nan 8.150 nan 0.000 0.374 146 G N -0.626 108.171 108.800 -0.005 0.000 2.855 146 G HA2 0.062 4.016 3.960 -0.010 0.000 0.231 146 G HA3 0.062 4.016 3.960 -0.010 0.000 0.231 146 G C 1.366 176.280 174.900 0.024 0.000 1.242 146 G CA 1.513 46.618 45.100 0.007 0.000 0.789 146 G HN 2.658 nan 8.290 nan 0.000 0.517 147 A N 0.842 123.679 122.820 0.029 0.000 2.483 147 A HA 0.521 4.835 4.320 -0.010 0.000 0.238 147 A C 0.602 178.229 177.584 0.072 0.000 1.070 147 A CA 0.736 52.800 52.037 0.046 0.000 0.770 147 A CB 0.178 19.209 19.000 0.052 0.000 1.008 147 A HN 0.505 nan 8.150 nan 0.000 0.497 148 K N 2.219 122.657 120.400 0.064 0.000 2.262 148 K HA 0.253 4.567 4.320 -0.010 0.000 0.288 148 K C 0.216 176.877 176.600 0.102 0.000 1.090 148 K CA 0.017 56.351 56.287 0.079 0.000 0.918 148 K CB 0.623 33.157 32.500 0.058 0.000 1.139 148 K HN 0.632 nan 8.250 nan 0.000 0.462 149 S N 2.548 118.325 115.700 0.128 0.000 2.618 149 S HA 0.680 5.144 4.470 -0.010 0.000 0.284 149 S C -1.116 173.627 174.600 0.237 0.000 1.102 149 S CA -0.600 57.687 58.200 0.146 0.000 0.984 149 S CB 0.484 63.750 63.200 0.111 0.000 1.280 149 S HN 0.440 nan 8.310 nan 0.000 0.525 150 F N -0.853 119.076 119.950 -0.035 0.000 2.877 150 F HA 0.481 5.002 4.527 -0.010 0.000 0.319 150 F C -1.818 173.909 175.800 -0.121 0.000 1.174 150 F CA -1.263 56.690 58.000 -0.079 0.000 0.903 150 F CB 0.314 39.366 39.000 0.087 0.000 1.357 150 F HN 0.599 nan 8.300 nan 0.000 0.472 151 Y N 3.244 123.073 120.300 -0.784 0.000 2.597 151 Y HA 0.159 4.703 4.550 -0.010 0.000 0.336 151 Y C 1.454 177.285 175.900 -0.115 0.000 1.216 151 Y CA -0.087 57.733 58.100 -0.467 0.000 1.463 151 Y CB 0.332 38.414 38.460 -0.629 0.000 1.303 151 Y HN 0.315 nan 8.280 nan 0.000 0.576 152 K N 1.383 121.828 120.400 0.076 0.000 2.062 152 K HA -0.074 4.239 4.320 -0.010 0.000 0.205 152 K C 0.767 177.474 176.600 0.178 0.000 1.051 152 K CA 0.957 57.299 56.287 0.091 0.000 0.941 152 K CB -0.147 32.341 32.500 -0.020 0.000 0.719 152 K HN 0.645 nan 8.250 nan 0.000 0.440 153 N N 0.559 119.340 118.700 0.135 0.000 2.449 153 N HA 0.062 4.796 4.740 -0.010 0.000 0.191 153 N C 0.023 175.646 175.510 0.188 0.000 1.161 153 N CA 0.331 53.497 53.050 0.193 0.000 0.863 153 N CB 0.291 38.828 38.487 0.083 0.000 0.980 153 N HN 0.125 nan 8.380 nan 0.000 0.458 154 L N 0.370 121.727 121.223 0.223 0.000 2.409 154 L HA 0.539 4.873 4.340 -0.010 0.000 0.262 154 L C -0.702 176.421 176.870 0.421 0.000 0.992 154 L CA -0.648 54.353 54.840 0.268 0.000 0.817 154 L CB 2.668 44.869 42.059 0.236 0.000 1.350 154 L HN -0.222 nan 8.230 nan 0.000 0.411 155 I N 1.193 121.939 120.570 0.293 0.000 2.389 155 I HA 0.193 4.356 4.170 -0.010 0.000 0.288 155 I C -1.076 175.104 176.117 0.105 0.000 0.999 155 I CA -0.350 61.074 61.300 0.208 0.000 1.129 155 I CB 2.002 40.036 38.000 0.057 0.000 1.288 155 I HN 0.581 nan 8.210 nan 0.000 0.444 156 W N 8.862 129.985 121.300 -0.296 0.000 2.365 156 W HA 0.347 5.001 4.660 -0.010 0.000 0.371 156 W C -0.787 175.550 176.519 -0.304 0.000 1.006 156 W CA -1.074 56.005 57.345 -0.443 0.000 1.528 156 W CB 0.032 28.922 29.460 -0.950 0.000 1.497 156 W HN 0.331 nan 8.180 nan 0.000 0.367 157 L N 7.159 128.427 121.223 0.074 0.000 2.410 157 L HA 0.171 4.505 4.340 -0.010 0.000 0.273 157 L C 0.715 177.670 176.870 0.143 0.000 1.152 157 L CA -0.297 54.508 54.840 -0.060 0.000 0.855 157 L CB 0.175 42.045 42.059 -0.314 0.000 1.129 157 L HN 0.187 nan 8.230 nan 0.000 0.463 158 V N 0.866 120.782 119.914 0.003 0.000 3.113 158 V HA 0.517 4.631 4.120 -0.010 0.000 0.316 158 V C -0.345 175.826 176.094 0.128 0.000 1.125 158 V CA -1.350 60.969 62.300 0.032 0.000 1.026 158 V CB 1.751 33.395 31.823 -0.298 0.000 1.080 158 V HN 0.786 nan 8.190 nan 0.000 0.444 159 K N 0.979 121.490 120.400 0.186 0.000 2.436 159 K HA 0.210 4.524 4.320 -0.010 0.000 0.275 159 K C -0.209 176.390 176.600 -0.002 0.000 0.999 159 K CA -0.207 56.180 56.287 0.167 0.000 0.980 159 K CB 0.673 33.279 32.500 0.175 0.000 0.919 159 K HN 0.799 nan 8.250 nan 0.000 0.484 160 K N 2.831 123.197 120.400 -0.057 0.000 2.206 160 K HA 0.118 4.432 4.320 -0.010 0.000 0.268 160 K C -0.179 176.386 176.600 -0.058 0.000 1.111 160 K CA 0.095 56.338 56.287 -0.073 0.000 0.955 160 K CB -0.287 32.148 32.500 -0.109 0.000 1.406 160 K HN 0.923 nan 8.250 nan 0.000 0.427 161 G N 4.585 113.357 108.800 -0.047 0.000 2.363 161 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.286 161 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.286 161 G C 0.041 174.924 174.900 -0.027 0.000 0.975 161 G CA 0.742 45.819 45.100 -0.038 0.000 1.309 161 G HN 1.139 nan 8.290 nan 0.000 0.491 162 N N -2.185 116.505 118.700 -0.016 0.000 2.818 162 N HA -0.209 4.525 4.740 -0.010 0.000 0.250 162 N C -0.028 175.491 175.510 0.014 0.000 1.108 162 N CA 1.073 54.124 53.050 0.001 0.000 0.745 162 N CB -0.908 37.576 38.487 -0.005 0.000 1.104 162 N HN 0.946 nan 8.380 nan 0.000 0.557 163 S N 0.193 115.902 115.700 0.014 0.000 2.668 163 S HA 0.415 4.878 4.470 -0.010 0.000 0.277 163 S C -1.551 173.067 174.600 0.030 0.000 1.170 163 S CA -0.453 57.753 58.200 0.011 0.000 0.994 163 S CB 0.950 64.121 63.200 -0.049 0.000 1.051 163 S HN 0.325 nan 8.310 nan 0.000 0.484 164 Y N 5.890 126.182 120.300 -0.012 0.000 2.705 164 Y HA 0.436 4.980 4.550 -0.010 0.000 0.355 164 Y C -2.615 173.319 175.900 0.057 0.000 1.039 164 Y CA -1.887 56.240 58.100 0.045 0.000 1.233 164 Y CB 1.087 39.639 38.460 0.154 0.000 1.103 164 Y HN 0.473 nan 8.280 nan 0.000 0.624 165 P HA 0.071 nan 4.420 nan 0.000 0.274 165 P C -1.030 176.424 177.300 0.257 0.000 1.231 165 P CA -0.566 62.597 63.100 0.105 0.000 0.790 165 P CB 0.752 32.427 31.700 -0.042 0.000 0.951 166 K N 3.070 123.587 120.400 0.196 0.000 2.437 166 K HA 0.008 4.321 4.320 -0.010 0.000 0.277 166 K C -0.294 176.413 176.600 0.178 0.000 1.073 166 K CA -0.143 56.245 56.287 0.167 0.000 1.105 166 K CB -0.508 32.059 32.500 0.111 0.000 0.881 166 K HN 0.316 nan 8.250 nan 0.000 0.475 167 L N 1.619 122.941 121.223 0.165 0.000 2.379 167 L HA 0.515 4.849 4.340 -0.010 0.000 0.269 167 L C -0.189 176.746 176.870 0.108 0.000 1.084 167 L CA -0.130 54.793 54.840 0.138 0.000 0.802 167 L CB 1.808 43.837 42.059 -0.050 0.000 1.175 167 L HN 0.486 nan 8.230 nan 0.000 0.448 168 S N 1.093 116.867 115.700 0.123 0.000 2.413 168 S HA 0.424 4.887 4.470 -0.010 0.000 0.170 168 S C -0.701 173.957 174.600 0.097 0.000 1.294 168 S CA -0.681 57.587 58.200 0.114 0.000 1.201 168 S CB -0.187 63.069 63.200 0.094 0.000 1.328 168 S HN 0.641 nan 8.310 nan 0.000 0.418 169 K N 1.900 122.363 120.400 0.105 0.000 2.118 169 K HA 0.713 5.027 4.320 -0.010 0.000 0.254 169 K C -0.575 176.135 176.600 0.184 0.000 0.961 169 K CA -0.421 55.876 56.287 0.016 0.000 0.876 169 K CB 1.738 34.043 32.500 -0.325 0.000 1.077 169 K HN 0.649 nan 8.250 nan 0.000 0.440 170 S N 1.237 117.100 115.700 0.271 0.000 2.603 170 S HA 0.314 4.778 4.470 -0.010 0.000 0.274 170 S C -1.323 173.548 174.600 0.451 0.000 1.168 170 S CA -0.983 57.449 58.200 0.387 0.000 0.963 170 S CB 0.666 63.997 63.200 0.218 0.000 1.078 170 S HN 0.546 nan 8.310 nan 0.000 0.477 171 Y N 3.544 124.084 120.300 0.400 0.000 2.387 171 Y HA 0.774 5.318 4.550 -0.011 0.000 0.336 171 Y C -0.795 175.179 175.900 0.124 0.000 1.067 171 Y CA -1.197 57.020 58.100 0.194 0.000 1.114 171 Y CB 1.145 39.585 38.460 -0.033 0.000 1.208 171 Y HN 0.896 nan 8.280 nan 0.000 0.458 172 I N 5.886 125.974 120.570 -0.804 0.000 2.404 172 I HA 0.309 4.473 4.170 -0.010 0.000 0.293 172 I C -0.772 174.726 176.117 -1.032 0.000 0.992 172 I CA -0.688 60.220 61.300 -0.655 0.000 1.149 172 I CB 0.859 38.678 38.000 -0.301 0.000 1.315 172 I HN 0.766 nan 8.210 nan 0.000 0.446 173 N N 6.526 124.927 118.700 -0.499 0.000 2.400 173 N HA -0.033 4.701 4.740 -0.010 0.000 0.278 173 N C 0.410 175.829 175.510 -0.151 0.000 1.247 173 N CA 0.136 53.072 53.050 -0.191 0.000 0.970 173 N CB 0.266 38.790 38.487 0.061 0.000 1.312 173 N HN 0.648 nan 8.380 nan 0.000 0.488 174 D N 1.419 121.719 120.400 -0.167 0.000 2.339 174 D HA -0.034 4.600 4.640 -0.010 0.000 0.217 174 D C -0.070 176.179 176.300 -0.084 0.000 1.050 174 D CA 0.059 53.989 54.000 -0.118 0.000 0.856 174 D CB 0.460 41.186 40.800 -0.123 0.000 0.922 174 D HN 0.217 nan 8.370 nan 0.000 0.518 175 K N 0.675 121.033 120.400 -0.071 0.000 2.132 175 K HA 0.290 4.604 4.320 -0.010 0.000 0.240 175 K C 1.220 177.802 176.600 -0.030 0.000 1.036 175 K CA -0.144 56.100 56.287 -0.071 0.000 0.888 175 K CB 0.646 33.100 32.500 -0.077 0.000 1.071 175 K HN 0.084 nan 8.250 nan 0.000 0.502 176 G N 0.579 109.365 108.800 -0.023 0.000 3.523 176 G HA2 0.056 4.010 3.960 -0.010 0.000 0.270 176 G HA3 0.056 4.010 3.960 -0.010 0.000 0.270 176 G C -0.097 174.810 174.900 0.012 0.000 1.134 176 G CA -0.146 44.951 45.100 -0.005 0.000 0.825 176 G HN 0.506 nan 8.290 nan 0.000 0.534 177 K N -0.436 119.978 120.400 0.024 0.000 2.536 177 K HA 0.465 4.779 4.320 -0.010 0.000 0.269 177 K C -0.960 175.687 176.600 0.078 0.000 0.965 177 K CA -0.951 55.363 56.287 0.046 0.000 0.860 177 K CB 1.720 34.244 32.500 0.039 0.000 1.423 177 K HN 0.002 nan 8.250 nan 0.000 0.438 178 E N 0.627 120.885 120.200 0.096 0.000 2.436 178 E HA 0.091 4.435 4.350 -0.010 0.000 0.262 178 E C -0.723 175.977 176.600 0.167 0.000 1.063 178 E CA -0.214 56.267 56.400 0.135 0.000 0.944 178 E CB 0.900 30.685 29.700 0.142 0.000 0.950 178 E HN 0.222 nan 8.360 nan 0.000 0.444 179 V N 3.474 123.518 119.914 0.216 0.000 2.407 179 V HA 0.116 4.230 4.120 -0.010 0.000 0.291 179 V C -0.691 175.559 176.094 0.261 0.000 1.018 179 V CA -0.708 61.750 62.300 0.263 0.000 0.842 179 V CB 1.388 33.428 31.823 0.360 0.000 0.996 179 V HN 0.444 nan 8.190 nan 0.000 0.426 180 L N 7.832 129.207 121.223 0.253 0.000 2.385 180 L HA 0.438 4.772 4.340 -0.010 0.000 0.281 180 L C -0.300 176.750 176.870 0.300 0.000 1.106 180 L CA 0.664 55.684 54.840 0.300 0.000 0.856 180 L CB 0.836 43.053 42.059 0.264 0.000 1.186 180 L HN 0.446 nan 8.230 nan 0.000 0.453 181 V N 6.762 126.886 119.914 0.350 0.000 2.398 181 V HA 0.445 4.559 4.120 -0.010 0.000 0.286 181 V C 0.027 176.421 176.094 0.499 0.000 1.026 181 V CA -0.553 61.966 62.300 0.365 0.000 0.868 181 V CB 1.412 33.488 31.823 0.421 0.000 0.982 181 V HN 0.565 nan 8.190 nan 0.000 0.443 182 L N 5.059 126.517 121.223 0.391 0.000 2.334 182 L HA 0.834 5.168 4.340 -0.010 0.000 0.273 182 L C -0.540 176.563 176.870 0.389 0.000 1.013 182 L CA -0.066 54.946 54.840 0.287 0.000 0.816 182 L CB 1.799 43.941 42.059 0.138 0.000 1.278 182 L HN 0.886 nan 8.230 nan 0.000 0.431 183 W N 0.964 122.339 121.300 0.125 0.000 3.025 183 W HA 0.863 5.517 4.660 -0.010 0.000 0.343 183 W C -0.907 175.616 176.519 0.008 0.000 1.246 183 W CA -1.221 56.165 57.345 0.069 0.000 1.178 183 W CB 1.103 30.681 29.460 0.195 0.000 1.463 183 W HN 0.633 nan 8.180 nan 0.000 0.578 184 G N 1.454 110.318 108.800 0.106 0.000 2.571 184 G HA2 0.691 4.644 3.960 -0.010 0.000 0.304 184 G HA3 0.691 4.644 3.960 -0.010 0.000 0.304 184 G C -2.077 172.734 174.900 -0.149 0.000 1.314 184 G CA -1.048 43.961 45.100 -0.152 0.000 0.975 184 G HN 0.470 nan 8.290 nan 0.000 0.485 185 I N 2.178 122.589 120.570 -0.264 0.000 2.354 185 I HA 0.237 4.401 4.170 -0.010 0.000 0.286 185 I C -0.065 175.764 176.117 -0.479 0.000 1.007 185 I CA -0.761 60.322 61.300 -0.360 0.000 1.167 185 I CB 1.166 38.936 38.000 -0.383 0.000 1.320 185 I HN 0.563 nan 8.210 nan 0.000 0.458 186 H N 7.034 125.764 119.070 -0.566 0.000 2.580 186 H HA 0.267 4.816 4.556 -0.010 0.000 0.322 186 H C -0.881 174.178 175.328 -0.448 0.000 1.082 186 H CA -0.210 55.541 56.048 -0.495 0.000 1.383 186 H CB 0.762 30.259 29.762 -0.442 0.000 1.450 186 H HN 0.477 nan 8.280 nan 0.000 0.505 187 H N 6.587 125.298 119.070 -0.599 0.000 2.725 187 H HA 0.215 4.764 4.556 -0.010 0.000 0.283 187 H C -2.360 172.674 175.328 -0.491 0.000 1.110 187 H CA -1.825 53.988 56.048 -0.390 0.000 1.289 187 H CB 1.161 30.826 29.762 -0.162 0.000 1.400 187 H HN 0.528 nan 8.280 nan 0.000 0.493 188 P HA -0.081 nan 4.420 nan 0.000 0.269 188 P C 1.092 178.438 177.300 0.077 0.000 1.217 188 P CA 0.177 63.278 63.100 0.001 0.000 0.783 188 P CB 0.970 32.791 31.700 0.201 0.000 0.898 189 S N -0.743 115.037 115.700 0.133 0.000 2.406 189 S HA 0.014 4.478 4.470 -0.010 0.000 0.224 189 S C 0.874 175.523 174.600 0.082 0.000 1.030 189 S CA 1.024 59.285 58.200 0.102 0.000 0.958 189 S CB -0.568 62.698 63.200 0.110 0.000 0.811 189 S HN 0.627 nan 8.310 nan 0.000 0.489 190 T N 0.441 115.048 114.554 0.089 0.000 2.907 190 T HA 0.495 4.839 4.350 -0.010 0.000 0.292 190 T C 1.006 175.749 174.700 0.072 0.000 1.043 190 T CA -0.041 62.101 62.100 0.069 0.000 1.003 190 T CB 1.809 70.711 68.868 0.057 0.000 1.084 190 T HN 0.233 nan 8.240 nan 0.000 0.483 191 S N 2.233 117.968 115.700 0.059 0.000 2.442 191 S HA -0.018 4.445 4.470 -0.010 0.000 0.236 191 S C 2.279 176.910 174.600 0.051 0.000 1.007 191 S CA 0.960 59.194 58.200 0.058 0.000 0.965 191 S CB -0.774 62.454 63.200 0.047 0.000 0.773 191 S HN 0.952 nan 8.310 nan 0.000 0.504 192 A N 1.943 124.789 122.820 0.043 0.000 1.929 192 A HA -0.017 4.297 4.320 -0.010 0.000 0.216 192 A C 1.894 179.495 177.584 0.028 0.000 1.176 192 A CA 1.495 53.551 52.037 0.031 0.000 0.628 192 A CB -0.869 18.146 19.000 0.025 0.000 0.816 192 A HN 0.474 nan 8.150 nan 0.000 0.444 193 D N -1.140 119.289 120.400 0.048 0.000 2.178 193 D HA -0.108 4.526 4.640 -0.010 0.000 0.202 193 D C 2.079 178.409 176.300 0.050 0.000 0.974 193 D CA 1.400 55.432 54.000 0.053 0.000 0.841 193 D CB -0.093 40.774 40.800 0.112 0.000 0.953 193 D HN 0.537 nan 8.370 nan 0.000 0.478 194 Q N 0.975 120.830 119.800 0.091 0.000 1.993 194 Q HA -0.217 4.117 4.340 -0.010 0.000 0.202 194 Q C 2.008 178.053 176.000 0.076 0.000 0.984 194 Q CA 2.049 57.937 55.803 0.141 0.000 0.837 194 Q CB -0.410 28.412 28.738 0.140 0.000 0.902 194 Q HN 0.466 nan 8.270 nan 0.000 0.423 195 Q N -0.786 119.042 119.800 0.046 0.000 2.291 195 Q HA -0.080 4.254 4.340 -0.010 0.000 0.205 195 Q C 2.089 178.075 176.000 -0.025 0.000 0.970 195 Q CA 1.491 57.309 55.803 0.024 0.000 0.876 195 Q CB -0.373 28.381 28.738 0.027 0.000 0.935 195 Q HN 0.315 nan 8.270 nan 0.000 0.455 196 S N 0.288 115.956 115.700 -0.054 0.000 2.383 196 S HA -0.014 4.449 4.470 -0.010 0.000 0.227 196 S C 1.730 176.216 174.600 -0.190 0.000 1.026 196 S CA 0.569 58.713 58.200 -0.094 0.000 0.981 196 S CB -0.005 63.148 63.200 -0.078 0.000 0.818 196 S HN 0.448 nan 8.310 nan 0.000 0.472 197 L N -0.866 120.157 121.223 -0.333 0.000 2.185 197 L HA 0.244 4.578 4.340 -0.010 0.000 0.198 197 L C -0.277 176.165 176.870 -0.713 0.000 1.079 197 L CA 0.280 54.710 54.840 -0.684 0.000 0.780 197 L CB -0.013 41.384 42.059 -1.103 0.000 0.955 197 L HN 0.335 nan 8.230 nan 0.000 0.462 198 Y N -1.028 119.270 120.300 -0.004 0.000 2.338 198 Y HA 0.291 4.835 4.550 -0.010 0.000 0.328 198 Y C 0.947 176.824 175.900 -0.038 0.000 0.965 198 Y CA -1.057 57.002 58.100 -0.068 0.000 1.208 198 Y CB 0.724 38.971 38.460 -0.354 0.000 1.132 198 Y HN -0.054 nan 8.280 nan 0.000 0.469 199 Q N 1.647 121.511 119.800 0.106 0.000 2.028 199 Q HA -0.209 4.125 4.340 -0.010 0.000 0.213 199 Q C 0.026 176.066 176.000 0.067 0.000 1.017 199 Q CA 1.700 57.546 55.803 0.073 0.000 0.875 199 Q CB -0.269 28.523 28.738 0.090 0.000 0.962 199 Q HN 0.764 nan 8.270 nan 0.000 0.413 200 N N -0.418 118.322 118.700 0.067 0.000 2.345 200 N HA 0.006 4.740 4.740 -0.010 0.000 0.243 200 N C 0.487 176.026 175.510 0.049 0.000 1.246 200 N CA 0.808 53.887 53.050 0.048 0.000 0.863 200 N CB 0.428 38.933 38.487 0.030 0.000 1.096 200 N HN 0.256 nan 8.380 nan 0.000 0.446 201 A N 0.756 123.604 122.820 0.048 0.000 1.924 201 A HA -0.007 4.306 4.320 -0.010 0.000 0.211 201 A C 0.442 178.056 177.584 0.050 0.000 1.198 201 A CA 0.680 52.747 52.037 0.051 0.000 0.657 201 A CB 0.019 19.046 19.000 0.045 0.000 0.852 201 A HN 0.624 nan 8.150 nan 0.000 0.454 202 D N 0.801 121.231 120.400 0.049 0.000 2.473 202 D HA 0.433 5.067 4.640 -0.010 0.000 0.226 202 D C 0.042 176.386 176.300 0.074 0.000 1.089 202 D CA 0.239 54.275 54.000 0.059 0.000 0.883 202 D CB 0.588 41.423 40.800 0.058 0.000 1.029 202 D HN 0.386 nan 8.370 nan 0.000 0.517 203 T N 0.069 114.657 114.554 0.055 0.000 2.927 203 T HA 0.756 5.100 4.350 -0.010 0.000 0.286 203 T C -0.546 174.232 174.700 0.130 0.000 1.040 203 T CA -0.838 61.279 62.100 0.027 0.000 1.010 203 T CB 1.355 70.137 68.868 -0.143 0.000 1.177 203 T HN 0.306 nan 8.240 nan 0.000 0.546 204 Y N -1.778 118.506 120.300 -0.027 0.000 2.581 204 Y HA 0.747 5.290 4.550 -0.010 0.000 0.337 204 Y C -1.986 173.942 175.900 0.046 0.000 1.108 204 Y CA -1.550 56.565 58.100 0.025 0.000 1.033 204 Y CB 0.922 39.409 38.460 0.045 0.000 1.318 204 Y HN 0.569 nan 8.280 nan 0.000 0.459 205 V N 3.484 123.520 119.914 0.203 0.000 2.680 205 V HA 0.574 4.687 4.120 -0.010 0.000 0.309 205 V C -1.425 174.955 176.094 0.478 0.000 1.052 205 V CA -0.781 61.627 62.300 0.179 0.000 0.908 205 V CB 1.876 33.752 31.823 0.088 0.000 1.001 205 V HN 0.769 nan 8.190 nan 0.000 0.431 206 F N 3.971 124.039 119.950 0.197 0.000 2.557 206 F HA 0.769 5.290 4.527 -0.010 0.000 0.316 206 F C -0.983 174.796 175.800 -0.034 0.000 1.141 206 F CA -0.499 57.588 58.000 0.144 0.000 0.922 206 F CB 1.824 40.919 39.000 0.159 0.000 1.194 206 F HN 0.266 nan 8.300 nan 0.000 0.443 207 V N 5.131 124.657 119.914 -0.647 0.000 2.444 207 V HA 0.875 4.989 4.120 -0.010 0.000 0.294 207 V C -0.076 175.587 176.094 -0.718 0.000 1.022 207 V CA -0.490 61.324 62.300 -0.810 0.000 0.850 207 V CB 1.341 32.485 31.823 -1.132 0.000 0.992 207 V HN 0.999 nan 8.190 nan 0.000 0.426 208 G N 2.535 111.051 108.800 -0.473 0.000 2.682 208 G HA2 0.745 4.699 3.960 -0.010 0.000 0.300 208 G HA3 0.745 4.699 3.960 -0.010 0.000 0.300 208 G C -0.613 174.254 174.900 -0.055 0.000 1.391 208 G CA 0.089 45.088 45.100 -0.169 0.000 0.990 208 G HN 0.904 nan 8.290 nan 0.000 0.501 209 S N -0.391 115.333 115.700 0.040 0.000 2.971 209 S HA 0.602 5.066 4.470 -0.010 0.000 0.320 209 S C 1.275 175.918 174.600 0.072 0.000 1.111 209 S CA 0.211 58.446 58.200 0.059 0.000 0.870 209 S CB 1.113 64.361 63.200 0.081 0.000 1.331 209 S HN 0.434 nan 8.310 nan 0.000 0.635 210 S N 0.920 116.662 115.700 0.070 0.000 2.447 210 S HA -0.020 4.444 4.470 -0.010 0.000 0.233 210 S C 1.860 176.495 174.600 0.059 0.000 1.006 210 S CA 1.325 59.560 58.200 0.058 0.000 0.957 210 S CB -0.490 62.742 63.200 0.052 0.000 0.773 210 S HN 0.731 nan 8.310 nan 0.000 0.507 211 R N -1.000 119.549 120.500 0.082 0.000 2.383 211 R HA 0.223 4.557 4.340 -0.010 0.000 0.205 211 R C 0.142 176.488 176.300 0.077 0.000 0.875 211 R CA -0.175 55.971 56.100 0.075 0.000 1.039 211 R CB -0.109 30.247 30.300 0.093 0.000 1.267 211 R HN 0.357 nan 8.270 nan 0.000 0.635 212 Y N 1.872 122.161 120.300 -0.018 0.000 2.326 212 Y HA 0.447 4.990 4.550 -0.010 0.000 0.337 212 Y C -0.900 174.919 175.900 -0.135 0.000 1.023 212 Y CA -0.193 57.874 58.100 -0.055 0.000 1.143 212 Y CB 1.621 40.063 38.460 -0.029 0.000 1.183 212 Y HN 0.090 nan 8.280 nan 0.000 0.485 213 S N 6.454 121.849 115.700 -0.509 0.000 2.689 213 S HA 0.512 4.976 4.470 -0.010 0.000 0.274 213 S C -1.662 172.556 174.600 -0.636 0.000 1.176 213 S CA -0.768 57.161 58.200 -0.451 0.000 1.014 213 S CB 0.462 63.575 63.200 -0.145 0.000 1.071 213 S HN 0.747 nan 8.310 nan 0.000 0.478 214 K N 2.947 122.861 120.400 -0.811 0.000 2.542 214 K HA 0.438 4.752 4.320 -0.010 0.000 0.259 214 K C -1.725 174.378 176.600 -0.828 0.000 0.932 214 K CA -0.706 55.139 56.287 -0.736 0.000 0.820 214 K CB 1.601 33.624 32.500 -0.795 0.000 1.345 214 K HN 0.490 nan 8.250 nan 0.000 0.432 215 K N 3.838 123.967 120.400 -0.452 0.000 2.206 215 K HA 0.398 4.711 4.320 -0.010 0.000 0.264 215 K C -1.425 174.964 176.600 -0.352 0.000 0.967 215 K CA -0.566 55.659 56.287 -0.104 0.000 0.844 215 K CB 0.599 33.214 32.500 0.192 0.000 1.099 215 K HN 0.357 nan 8.250 nan 0.000 0.441 216 F N 2.938 122.948 119.950 0.100 0.000 2.436 216 F HA 0.403 4.924 4.527 -0.010 0.000 0.340 216 F C 0.432 176.293 175.800 0.102 0.000 1.113 216 F CA -0.864 57.174 58.000 0.064 0.000 1.022 216 F CB 1.410 40.410 39.000 0.001 0.000 1.128 216 F HN 0.112 nan 8.300 nan 0.000 0.466 217 K N 3.814 124.371 120.400 0.263 0.000 2.339 217 K HA 0.401 4.715 4.320 -0.010 0.000 0.264 217 K C -2.691 174.046 176.600 0.228 0.000 0.986 217 K CA -2.213 54.193 56.287 0.198 0.000 0.866 217 K CB 1.741 34.320 32.500 0.133 0.000 1.103 217 K HN 0.219 nan 8.250 nan 0.000 0.441 218 P HA 0.015 nan 4.420 nan 0.000 0.263 218 P C -0.824 176.639 177.300 0.272 0.000 1.195 218 P CA 0.212 63.422 63.100 0.183 0.000 0.762 218 P CB 0.403 32.110 31.700 0.012 0.000 0.799 219 E N 3.460 123.932 120.200 0.455 0.000 1.993 219 E HA 0.240 4.584 4.350 -0.010 0.000 0.271 219 E C -0.137 176.526 176.600 0.106 0.000 1.008 219 E CA -0.345 56.134 56.400 0.133 0.000 0.814 219 E CB 0.308 29.962 29.700 -0.076 0.000 1.098 219 E HN 0.429 nan 8.360 nan 0.000 0.407 220 I N 3.047 123.671 120.570 0.091 0.000 2.337 220 I HA 0.425 4.589 4.170 -0.010 0.000 0.291 220 I C 0.281 176.428 176.117 0.050 0.000 1.046 220 I CA 0.022 61.367 61.300 0.075 0.000 1.324 220 I CB 0.721 38.766 38.000 0.076 0.000 1.409 220 I HN 0.508 nan 8.210 nan 0.000 0.494 221 A N 6.807 129.653 122.820 0.045 0.000 2.515 221 A HA 0.639 4.953 4.320 -0.010 0.000 0.292 221 A C -1.361 176.246 177.584 0.037 0.000 1.065 221 A CA -0.631 51.426 52.037 0.034 0.000 0.641 221 A CB 1.147 20.158 19.000 0.019 0.000 1.306 221 A HN 0.378 nan 8.150 nan 0.000 0.441 222 I N 1.420 122.009 120.570 0.032 0.000 2.297 222 I HA 0.397 4.561 4.170 -0.010 0.000 0.291 222 I C 0.190 176.321 176.117 0.025 0.000 1.033 222 I CA -0.085 61.235 61.300 0.033 0.000 1.253 222 I CB 0.448 38.466 38.000 0.030 0.000 1.396 222 I HN 0.597 nan 8.210 nan 0.000 0.476 223 R N 6.704 127.220 120.500 0.027 0.000 2.536 223 R HA 0.503 4.837 4.340 -0.010 0.000 0.279 223 R C -2.361 173.948 176.300 0.017 0.000 1.001 223 R CA -1.632 54.479 56.100 0.019 0.000 1.027 223 R CB 0.133 30.445 30.300 0.019 0.000 1.096 223 R HN 0.292 nan 8.270 nan 0.000 0.502 224 P HA -0.059 nan 4.420 nan 0.000 0.261 224 P C -0.881 176.421 177.300 0.005 0.000 1.183 224 P CA 0.259 63.364 63.100 0.009 0.000 0.761 224 P CB 0.358 32.063 31.700 0.008 0.000 0.785 225 K N 2.035 122.437 120.400 0.003 0.000 2.466 225 K HA 0.132 4.446 4.320 -0.010 0.000 0.278 225 K C -0.414 176.179 176.600 -0.012 0.000 1.048 225 K CA 0.173 56.457 56.287 -0.005 0.000 1.088 225 K CB 0.061 32.560 32.500 -0.001 0.000 0.884 225 K HN 0.209 nan 8.250 nan 0.000 0.478 226 V N 5.182 125.080 119.914 -0.027 0.000 2.349 226 V HA 0.240 4.354 4.120 -0.010 0.000 0.284 226 V C 0.305 176.366 176.094 -0.054 0.000 1.014 226 V CA -0.717 61.566 62.300 -0.029 0.000 0.826 226 V CB 0.925 32.736 31.823 -0.020 0.000 1.009 226 V HN 0.885 nan 8.190 nan 0.000 0.431 227 R N 3.188 123.666 120.500 -0.037 0.000 3.654 227 R HA -0.182 4.152 4.340 -0.010 0.000 0.302 227 R C 0.512 176.783 176.300 -0.048 0.000 1.166 227 R CA 0.754 56.830 56.100 -0.040 0.000 0.810 227 R CB -1.280 28.989 30.300 -0.051 0.000 1.323 227 R HN 0.944 nan 8.270 nan 0.000 0.478 228 D N -1.730 118.650 120.400 -0.034 0.000 2.748 228 D HA -0.150 4.484 4.640 -0.010 0.000 0.189 228 D C -0.614 175.671 176.300 -0.025 0.000 0.982 228 D CA 1.624 55.613 54.000 -0.018 0.000 1.017 228 D CB -0.296 40.502 40.800 -0.002 0.000 1.076 228 D HN 0.338 nan 8.370 nan 0.000 0.446 229 Q N 0.122 119.874 119.800 -0.081 0.000 2.303 229 Q HA 0.495 4.829 4.340 -0.010 0.000 0.257 229 Q C 1.083 177.061 176.000 -0.036 0.000 0.941 229 Q CA 0.560 56.304 55.803 -0.099 0.000 0.931 229 Q CB 1.102 29.600 28.738 -0.400 0.000 1.215 229 Q HN 0.487 nan 8.270 nan 0.000 0.437 230 E N 2.076 122.296 120.200 0.033 0.000 2.474 230 E HA 0.189 4.533 4.350 -0.010 0.000 0.194 230 E C 0.812 177.458 176.600 0.077 0.000 1.041 230 E CA 0.591 57.018 56.400 0.046 0.000 0.874 230 E CB 0.403 30.134 29.700 0.051 0.000 0.914 230 E HN 0.657 nan 8.360 nan 0.000 0.498 231 G N -0.162 108.722 108.800 0.139 0.000 2.502 231 G HA2 0.572 4.526 3.960 -0.010 0.000 0.305 231 G HA3 0.572 4.526 3.960 -0.010 0.000 0.305 231 G C -0.114 174.933 174.900 0.244 0.000 1.190 231 G CA -0.543 44.676 45.100 0.199 0.000 0.933 231 G HN 0.124 nan 8.290 nan 0.000 0.503 232 R N -0.710 119.931 120.500 0.235 0.000 2.892 232 R HA 0.609 4.943 4.340 -0.010 0.000 0.265 232 R C -0.954 175.504 176.300 0.263 0.000 1.025 232 R CA -1.003 55.256 56.100 0.265 0.000 0.982 232 R CB 1.957 32.322 30.300 0.108 0.000 1.185 232 R HN 0.573 nan 8.270 nan 0.000 0.484 233 M N 2.195 121.893 119.600 0.164 0.000 2.122 233 M HA 0.353 4.827 4.480 -0.010 0.000 0.269 233 M C -1.586 174.390 176.300 -0.540 0.000 0.954 233 M CA -0.598 54.578 55.300 -0.207 0.000 0.998 233 M CB 1.260 33.615 32.600 -0.409 0.000 1.755 233 M HN 0.323 nan 8.290 nan 0.000 0.459 234 N N 3.631 122.102 118.700 -0.381 0.000 2.499 234 N HA 0.348 5.082 4.740 -0.010 0.000 0.281 234 N C -1.813 173.215 175.510 -0.803 0.000 1.098 234 N CA 0.213 52.982 53.050 -0.469 0.000 0.979 234 N CB 0.580 39.002 38.487 -0.108 0.000 1.121 234 N HN 0.464 nan 8.380 nan 0.000 0.466 235 Y N 1.447 121.356 120.300 -0.652 0.000 2.331 235 Y HA 0.410 4.954 4.550 -0.010 0.000 0.338 235 Y C -0.418 174.816 175.900 -1.111 0.000 0.992 235 Y CA -0.671 56.907 58.100 -0.870 0.000 1.121 235 Y CB 0.821 38.568 38.460 -1.189 0.000 1.184 235 Y HN 0.407 nan 8.280 nan 0.000 0.469 236 Y N 2.240 122.038 120.300 -0.837 0.000 2.562 236 Y HA 0.545 5.089 4.550 -0.010 0.000 0.343 236 Y C -0.471 174.767 175.900 -1.103 0.000 1.025 236 Y CA -1.607 55.883 58.100 -1.017 0.000 1.082 236 Y CB 1.945 39.598 38.460 -1.345 0.000 1.264 236 Y HN 0.684 nan 8.280 nan 0.000 0.478 237 W N -0.179 120.701 121.300 -0.699 0.000 3.074 237 W HA 0.722 5.376 4.660 -0.010 0.000 0.332 237 W C -2.031 174.446 176.519 -0.070 0.000 1.253 237 W CA -1.023 56.114 57.345 -0.346 0.000 1.180 237 W CB 1.585 31.025 29.460 -0.034 0.000 1.445 237 W HN 0.624 nan 8.180 nan 0.000 0.573 238 T N 1.111 115.909 114.554 0.407 0.000 2.893 238 T HA 0.452 4.796 4.350 -0.010 0.000 0.337 238 T C -1.911 173.043 174.700 0.423 0.000 1.587 238 T CA -0.631 61.617 62.100 0.247 0.000 1.066 238 T CB 1.220 70.091 68.868 0.006 0.000 1.414 238 T HN 0.475 nan 8.240 nan 0.000 0.488 239 L N 3.878 125.324 121.223 0.372 0.000 2.264 239 L HA 0.580 4.914 4.340 -0.010 0.000 0.287 239 L C 0.468 177.482 176.870 0.239 0.000 1.039 239 L CA -1.016 54.019 54.840 0.325 0.000 0.829 239 L CB 1.378 43.632 42.059 0.325 0.000 1.211 239 L HN 0.509 nan 8.230 nan 0.000 0.427 240 V N 3.533 123.587 119.914 0.234 0.000 2.455 240 V HA 0.250 4.364 4.120 -0.010 0.000 0.273 240 V C 0.560 176.756 176.094 0.170 0.000 1.045 240 V CA -0.494 61.923 62.300 0.195 0.000 0.976 240 V CB 0.913 32.867 31.823 0.217 0.000 0.993 240 V HN 0.624 nan 8.190 nan 0.000 0.475 241 E N 6.731 127.010 120.200 0.131 0.000 2.422 241 E HA 0.231 4.575 4.350 -0.010 0.000 0.260 241 E C -2.407 174.243 176.600 0.083 0.000 1.108 241 E CA -1.756 54.706 56.400 0.103 0.000 0.943 241 E CB 0.126 29.875 29.700 0.082 0.000 0.961 241 E HN 0.613 nan 8.360 nan 0.000 0.443 242 P HA 0.006 nan 4.420 nan 0.000 0.263 242 P C 0.644 177.955 177.300 0.018 0.000 1.195 242 P CA 1.042 64.165 63.100 0.039 0.000 0.762 242 P CB 0.333 32.052 31.700 0.031 0.000 0.799 243 G N 1.680 110.476 108.800 -0.007 0.000 2.176 243 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.253 243 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.253 243 G C 0.147 175.037 174.900 -0.017 0.000 0.979 243 G CA 0.054 45.142 45.100 -0.021 0.000 0.641 243 G HN 0.606 nan 8.290 nan 0.000 0.530 244 D N 0.846 121.248 120.400 0.003 0.000 2.277 244 D HA 0.629 5.263 4.640 -0.010 0.000 0.250 244 D C 0.411 176.712 176.300 0.000 0.000 1.032 244 D CA -0.266 53.745 54.000 0.018 0.000 0.947 244 D CB 0.918 41.751 40.800 0.054 0.000 1.159 244 D HN 0.565 nan 8.370 nan 0.000 0.460 245 K N 1.457 121.866 120.400 0.016 0.000 2.385 245 K HA 0.615 4.929 4.320 -0.010 0.000 0.248 245 K C -1.088 175.561 176.600 0.082 0.000 0.955 245 K CA -0.966 55.334 56.287 0.023 0.000 0.816 245 K CB 1.899 34.396 32.500 -0.005 0.000 1.250 245 K HN 0.430 nan 8.250 nan 0.000 0.434 246 I N 1.802 122.461 120.570 0.148 0.000 2.465 246 I HA 0.304 4.468 4.170 -0.010 0.000 0.291 246 I C -1.295 174.895 176.117 0.122 0.000 1.014 246 I CA -0.413 60.943 61.300 0.093 0.000 1.093 246 I CB 2.285 40.342 38.000 0.094 0.000 1.267 246 I HN 0.786 nan 8.210 nan 0.000 0.431 247 T N 7.226 121.761 114.554 -0.032 0.000 2.824 247 T HA 0.538 4.882 4.350 -0.010 0.000 0.280 247 T C -0.882 173.705 174.700 -0.189 0.000 0.995 247 T CA -0.096 62.030 62.100 0.044 0.000 1.009 247 T CB 0.756 69.685 68.868 0.101 0.000 0.955 247 T HN 0.249 nan 8.240 nan 0.000 0.452 248 F N 1.876 121.848 119.950 0.036 0.000 2.469 248 F HA 0.540 5.061 4.527 -0.011 0.000 0.332 248 F C 0.572 176.388 175.800 0.027 0.000 1.103 248 F CA -0.893 57.086 58.000 -0.036 0.000 0.979 248 F CB 1.685 40.617 39.000 -0.113 0.000 1.137 248 F HN 0.457 nan 8.300 nan 0.000 0.463 249 E N 2.342 122.661 120.200 0.199 0.000 2.294 249 E HA 0.732 5.076 4.350 -0.010 0.000 0.272 249 E C -1.896 174.717 176.600 0.021 0.000 0.896 249 E CA -0.559 55.929 56.400 0.146 0.000 0.802 249 E CB 1.421 31.252 29.700 0.217 0.000 1.267 249 E HN 0.755 nan 8.360 nan 0.000 0.406 250 A N 2.335 125.103 122.820 -0.088 0.000 2.486 250 A HA 0.506 4.820 4.320 -0.010 0.000 0.300 250 A C 0.071 177.536 177.584 -0.198 0.000 1.048 250 A CA -0.501 51.395 52.037 -0.235 0.000 0.696 250 A CB 1.662 20.580 19.000 -0.137 0.000 1.278 250 A HN 0.582 nan 8.150 nan 0.000 0.405 251 T N -1.324 112.984 114.554 -0.410 0.000 3.186 251 T HA 0.558 4.902 4.350 -0.010 0.000 0.257 251 T C 0.730 175.104 174.700 -0.543 0.000 1.029 251 T CA 0.466 62.430 62.100 -0.226 0.000 0.916 251 T CB -0.338 68.388 68.868 -0.237 0.000 1.041 251 T HN 2.427 nan 8.240 nan 0.000 0.562 252 G N 1.089 109.447 108.800 -0.737 0.000 2.359 252 G HA2 0.220 4.174 3.960 -0.010 0.000 0.314 252 G HA3 0.220 4.174 3.960 -0.010 0.000 0.314 252 G C -0.351 173.979 174.900 -0.950 0.000 1.364 252 G CA -0.412 43.905 45.100 -1.306 0.000 0.978 252 G HN 0.079 nan 8.290 nan 0.000 0.615 253 N N -2.302 115.467 118.700 -1.551 0.000 2.828 253 N HA -0.198 4.536 4.740 -0.010 0.000 0.248 253 N C 0.125 175.361 175.510 -0.455 0.000 1.044 253 N CA 1.244 53.700 53.050 -0.989 0.000 0.851 253 N CB -0.597 37.506 38.487 -0.639 0.000 1.136 253 N HN 0.979 nan 8.380 nan 0.000 0.572 254 L N 1.767 122.790 121.223 -0.333 0.000 2.262 254 L HA 0.363 4.697 4.340 -0.010 0.000 0.288 254 L C -0.122 176.655 176.870 -0.156 0.000 1.035 254 L CA -0.550 54.169 54.840 -0.202 0.000 0.820 254 L CB 1.514 43.468 42.059 -0.174 0.000 1.204 254 L HN -0.061 nan 8.230 nan 0.000 0.424 255 V N 6.805 126.629 119.914 -0.149 0.000 2.326 255 V HA 0.132 4.246 4.120 -0.010 0.000 0.249 255 V C 0.531 176.597 176.094 -0.048 0.000 1.114 255 V CA -0.270 61.969 62.300 -0.102 0.000 1.028 255 V CB 0.310 32.055 31.823 -0.130 0.000 1.170 255 V HN 0.633 nan 8.190 nan 0.000 0.494 256 V N 4.535 124.336 119.914 -0.190 0.000 2.924 256 V HA 0.443 4.557 4.120 -0.010 0.000 0.305 256 V C -2.203 173.839 176.094 -0.087 0.000 1.073 256 V CA -2.050 60.066 62.300 -0.306 0.000 1.098 256 V CB 0.466 31.874 31.823 -0.693 0.000 1.000 256 V HN 0.567 nan 8.190 nan 0.000 0.484 257 P HA 0.335 nan 4.420 nan 0.000 0.271 257 P C -0.024 177.369 177.300 0.155 0.000 1.216 257 P CA -0.137 63.013 63.100 0.083 0.000 0.776 257 P CB 0.848 32.599 31.700 0.084 0.000 0.881 258 R N 1.526 122.062 120.500 0.061 0.000 2.197 258 R HA 0.178 4.512 4.340 -0.010 0.000 0.188 258 R C -0.037 176.031 176.300 -0.386 0.000 1.015 258 R CA 0.447 56.523 56.100 -0.039 0.000 1.132 258 R CB 0.239 30.577 30.300 0.063 0.000 1.134 258 R HN 0.437 nan 8.270 nan 0.000 0.560 259 Y N -0.000 120.131 120.300 -0.282 0.000 2.377 259 Y HA 0.551 5.095 4.550 -0.010 0.000 0.339 259 Y C 0.177 175.588 175.900 -0.815 0.000 1.011 259 Y CA -0.747 57.007 58.100 -0.576 0.000 1.093 259 Y CB 1.985 40.128 38.460 -0.529 0.000 1.201 259 Y HN 0.130 nan 8.280 nan 0.000 0.455 260 A N 2.312 124.472 122.820 -1.101 0.000 2.468 260 A HA 0.894 5.207 4.320 -0.010 0.000 0.277 260 A C -1.776 175.004 177.584 -1.339 0.000 1.203 260 A CA -0.638 50.765 52.037 -1.056 0.000 0.932 260 A CB 0.778 19.187 19.000 -0.985 0.000 1.438 260 A HN 0.592 nan 8.150 nan 0.000 0.468 261 F N -0.080 119.661 119.950 -0.349 0.000 2.716 261 F HA 0.540 5.061 4.527 -0.010 0.000 0.354 261 F C 0.648 176.389 175.800 -0.099 0.000 1.168 261 F CA -0.381 57.426 58.000 -0.321 0.000 1.045 261 F CB 1.356 40.017 39.000 -0.565 0.000 1.311 261 F HN 0.663 nan 8.300 nan 0.000 0.477 262 A N 5.081 128.065 122.820 0.273 0.000 2.520 262 A HA 0.562 4.876 4.320 -0.010 0.000 0.245 262 A C -0.183 177.412 177.584 0.018 0.000 1.072 262 A CA 0.384 52.522 52.037 0.169 0.000 0.761 262 A CB 0.278 19.326 19.000 0.080 0.000 1.004 262 A HN 0.848 nan 8.150 nan 0.000 0.499 263 M N 1.620 121.252 119.600 0.053 0.000 2.470 263 M HA 0.391 4.865 4.480 -0.010 0.000 0.285 263 M C -1.249 175.091 176.300 0.067 0.000 1.213 263 M CA -0.169 55.166 55.300 0.057 0.000 0.901 263 M CB 2.606 35.265 32.600 0.098 0.000 1.718 263 M HN 0.814 nan 8.290 nan 0.000 0.469 264 E N 2.534 122.766 120.200 0.053 0.000 2.283 264 E HA 0.335 4.678 4.350 -0.010 0.000 0.258 264 E C -1.425 175.176 176.600 0.003 0.000 0.893 264 E CA -0.561 55.857 56.400 0.031 0.000 0.798 264 E CB 1.726 31.436 29.700 0.017 0.000 1.242 264 E HN 0.520 nan 8.360 nan 0.000 0.414 265 R N 2.581 123.090 120.500 0.016 0.000 2.460 265 R HA 0.484 4.818 4.340 -0.010 0.000 0.303 265 R C -0.068 176.227 176.300 -0.007 0.000 0.968 265 R CA -0.859 55.235 56.100 -0.010 0.000 0.889 265 R CB 1.048 31.362 30.300 0.024 0.000 1.123 265 R HN 0.326 nan 8.270 nan 0.000 0.455 266 N N 1.416 120.099 118.700 -0.029 0.000 2.413 266 N HA 0.325 5.059 4.740 -0.010 0.000 0.266 266 N C -0.731 174.779 175.510 0.000 0.000 1.238 266 N CA -0.827 52.216 53.050 -0.012 0.000 0.972 266 N CB 1.211 39.685 38.487 -0.022 0.000 1.210 266 N HN 0.677 nan 8.380 nan 0.000 0.547 267 A N -0.598 122.227 122.820 0.009 0.000 2.802 267 A HA 0.619 4.933 4.320 -0.010 0.000 0.344 267 A C 0.407 178.000 177.584 0.014 0.000 1.215 267 A CA -0.315 51.732 52.037 0.017 0.000 0.821 267 A CB -0.112 18.903 19.000 0.025 0.000 1.099 267 A HN 0.860 nan 8.150 nan 0.000 0.479 268 G N -0.124 108.684 108.800 0.014 0.000 2.610 268 G HA2 0.324 4.278 3.960 -0.010 0.000 0.171 268 G HA3 0.324 4.278 3.960 -0.010 0.000 0.171 268 G C 0.891 175.800 174.900 0.015 0.000 1.281 268 G CA 0.804 45.911 45.100 0.013 0.000 0.691 268 G HN 0.910 nan 8.290 nan 0.000 0.691 269 S N -0.027 115.689 115.700 0.025 0.000 2.592 269 S HA 0.515 4.979 4.470 -0.010 0.000 0.256 269 S C 0.694 175.313 174.600 0.032 0.000 1.369 269 S CA 0.937 59.158 58.200 0.035 0.000 0.984 269 S CB 0.518 63.772 63.200 0.090 0.000 0.919 269 S HN 1.064 nan 8.310 nan 0.000 0.576 270 G N -0.112 108.706 108.800 0.029 0.000 3.135 270 G HA2 0.648 4.602 3.960 -0.010 0.000 0.278 270 G HA3 0.648 4.602 3.960 -0.010 0.000 0.278 270 G C -1.470 173.447 174.900 0.028 0.000 1.302 270 G CA -0.913 44.195 45.100 0.014 0.000 0.880 270 G HN 0.736 nan 8.290 nan 0.000 0.574 271 I N 0.679 121.234 120.570 -0.025 0.000 2.378 271 I HA 0.394 4.558 4.170 -0.010 0.000 0.291 271 I C -0.405 175.679 176.117 -0.055 0.000 0.992 271 I CA -0.349 60.923 61.300 -0.046 0.000 1.154 271 I CB 1.960 39.892 38.000 -0.115 0.000 1.315 271 I HN 0.157 nan 8.210 nan 0.000 0.448 272 I N 6.710 127.262 120.570 -0.030 0.000 2.331 272 I HA 0.292 4.456 4.170 -0.010 0.000 0.292 272 I C -0.519 175.546 176.117 -0.087 0.000 0.998 272 I CA -0.607 60.655 61.300 -0.063 0.000 1.267 272 I CB 1.291 39.261 38.000 -0.049 0.000 1.386 272 I HN 0.386 nan 8.210 nan 0.000 0.476 273 I N 6.200 126.715 120.570 -0.093 0.000 2.287 273 I HA 0.239 4.403 4.170 -0.010 0.000 0.290 273 I C 0.275 176.344 176.117 -0.079 0.000 1.069 273 I CA 0.540 61.785 61.300 -0.092 0.000 1.237 273 I CB 0.708 38.663 38.000 -0.076 0.000 1.418 273 I HN 0.464 nan 8.210 nan 0.000 0.481 274 S N 3.614 119.272 115.700 -0.070 0.000 2.550 274 S HA 0.404 4.868 4.470 -0.010 0.000 0.270 274 S C 0.026 174.622 174.600 -0.006 0.000 1.145 274 S CA -0.688 57.485 58.200 -0.045 0.000 0.852 274 S CB 1.432 64.598 63.200 -0.056 0.000 1.119 274 S HN 0.574 nan 8.310 nan 0.000 0.465 275 D N 1.465 121.869 120.400 0.006 0.000 2.346 275 D HA 0.074 4.708 4.640 -0.010 0.000 0.206 275 D C 0.211 176.539 176.300 0.048 0.000 1.001 275 D CA 0.542 54.560 54.000 0.031 0.000 0.871 275 D CB -0.008 40.802 40.800 0.017 0.000 0.943 275 D HN 0.558 nan 8.370 nan 0.000 0.518 276 T N 3.433 118.009 114.554 0.037 0.000 2.923 276 T HA 0.036 4.380 4.350 -0.010 0.000 0.304 276 T C -2.345 172.394 174.700 0.065 0.000 1.044 276 T CA -0.644 61.483 62.100 0.045 0.000 1.141 276 T CB 0.690 69.574 68.868 0.027 0.000 1.023 276 T HN -0.027 nan 8.240 nan 0.000 0.533 277 P HA 0.169 nan 4.420 nan 0.000 0.268 277 P C -0.188 177.179 177.300 0.112 0.000 1.204 277 P CA -0.439 62.707 63.100 0.075 0.000 0.768 277 P CB 0.409 32.209 31.700 0.167 0.000 0.842 278 V N 5.221 125.123 119.914 -0.020 0.000 2.715 278 V HA 0.143 4.256 4.120 -0.010 0.000 0.299 278 V C -0.283 175.822 176.094 0.018 0.000 1.054 278 V CA 0.341 62.638 62.300 -0.005 0.000 1.077 278 V CB -0.135 31.598 31.823 -0.150 0.000 0.972 278 V HN 0.524 nan 8.190 nan 0.000 0.484 279 H N 3.368 122.422 119.070 -0.026 0.000 2.928 279 H HA 0.301 4.851 4.556 -0.010 0.000 0.371 279 H C -1.238 174.084 175.328 -0.009 0.000 1.186 279 H CA -0.652 55.384 56.048 -0.019 0.000 1.134 279 H CB 2.125 31.885 29.762 -0.003 0.000 1.824 279 H HN 0.748 nan 8.280 nan 0.000 0.554 280 D N 2.258 122.693 120.400 0.059 0.000 2.558 280 D HA 0.206 4.840 4.640 -0.010 0.000 0.221 280 D C -0.521 175.834 176.300 0.092 0.000 1.143 280 D CA -0.110 53.920 54.000 0.049 0.000 1.010 280 D CB -0.915 39.888 40.800 0.003 0.000 1.068 280 D HN 0.496 nan 8.370 nan 0.000 0.511 281 c N 1.343 120.001 118.600 0.097 0.000 3.241 281 c HA 0.658 5.222 4.570 -0.010 0.000 0.312 281 c C -0.397 173.730 174.090 0.062 0.000 1.350 281 c CA -1.227 55.147 56.329 0.076 0.000 1.415 281 c CB 1.343 43.897 42.510 0.073 0.000 1.770 281 c HN 0.328 nan 8.230 nan 0.000 0.466 282 N N 0.854 119.581 118.700 0.044 0.000 2.456 282 N HA 0.772 5.505 4.740 -0.010 0.000 0.288 282 N C -0.617 174.911 175.510 0.030 0.000 1.059 282 N CA 0.401 53.474 53.050 0.039 0.000 0.946 282 N CB 1.887 40.391 38.487 0.028 0.000 1.150 282 N HN 0.969 nan 8.380 nan 0.000 0.479 283 T N -0.765 113.807 114.554 0.030 0.000 2.868 283 T HA 0.281 4.625 4.350 -0.010 0.000 0.306 283 T C 0.410 175.113 174.700 0.004 0.000 1.224 283 T CA -0.333 61.774 62.100 0.012 0.000 1.012 283 T CB 1.362 70.233 68.868 0.005 0.000 1.221 283 T HN 0.365 nan 8.240 nan 0.000 0.499 284 T N 0.780 115.329 114.554 -0.009 0.000 3.023 284 T HA 0.312 4.656 4.350 -0.010 0.000 0.253 284 T C 0.086 174.766 174.700 -0.033 0.000 1.038 284 T CA 0.048 62.139 62.100 -0.015 0.000 0.962 284 T CB -0.259 68.602 68.868 -0.012 0.000 1.018 284 T HN 0.638 nan 8.240 nan 0.000 0.521 285 c N 2.036 120.610 118.600 -0.042 0.000 2.642 285 c HA 0.769 5.333 4.570 -0.010 0.000 0.344 285 c C -1.373 172.663 174.090 -0.091 0.000 1.110 285 c CA -0.649 55.643 56.329 -0.062 0.000 1.298 285 c CB 1.030 43.519 42.510 -0.036 0.000 1.827 285 c HN 0.480 nan 8.230 nan 0.000 0.467 286 Q N 2.975 122.681 119.800 -0.157 0.000 2.340 286 Q HA 0.744 5.078 4.340 -0.010 0.000 0.268 286 Q C -0.152 175.714 176.000 -0.222 0.000 1.031 286 Q CA 0.081 55.754 55.803 -0.215 0.000 0.804 286 Q CB 1.940 30.436 28.738 -0.404 0.000 1.286 286 Q HN 0.932 nan 8.270 nan 0.000 0.448 287 T N 0.503 114.932 114.554 -0.208 0.000 2.930 287 T HA 0.602 4.946 4.350 -0.010 0.000 0.290 287 T C -2.062 172.443 174.700 -0.324 0.000 1.052 287 T CA -2.183 59.749 62.100 -0.280 0.000 1.017 287 T CB 1.441 70.154 68.868 -0.259 0.000 1.137 287 T HN 0.392 nan 8.240 nan 0.000 0.511 288 P HA 0.006 nan 4.420 nan 0.000 0.219 288 P C 0.942 178.070 177.300 -0.286 0.000 1.146 288 P CA 1.117 63.997 63.100 -0.367 0.000 0.808 288 P CB 0.077 31.476 31.700 -0.502 0.000 0.779 289 K N -1.705 118.473 120.400 -0.370 0.000 2.262 289 K HA 0.315 4.629 4.320 -0.010 0.000 0.200 289 K C 1.146 177.566 176.600 -0.301 0.000 1.049 289 K CA 0.646 56.724 56.287 -0.349 0.000 0.979 289 K CB 0.128 32.316 32.500 -0.521 0.000 0.773 289 K HN 0.159 nan 8.250 nan 0.000 0.474 290 G N -0.021 108.628 108.800 -0.252 0.000 2.321 290 G HA2 0.424 4.378 3.960 -0.010 0.000 0.298 290 G HA3 0.424 4.378 3.960 -0.010 0.000 0.298 290 G C -1.804 173.083 174.900 -0.023 0.000 1.385 290 G CA -0.558 44.538 45.100 -0.007 0.000 0.856 290 G HN 0.114 nan 8.290 nan 0.000 0.584 291 A N -0.633 122.204 122.820 0.028 0.000 2.304 291 A HA 0.812 5.126 4.320 -0.010 0.000 0.271 291 A C 0.004 177.611 177.584 0.039 0.000 1.091 291 A CA -0.380 51.659 52.037 0.003 0.000 0.812 291 A CB 0.385 19.385 19.000 0.000 0.000 1.056 291 A HN 0.869 nan 8.150 nan 0.000 0.489 292 I N 1.944 122.523 120.570 0.016 0.000 2.411 292 I HA 0.176 4.340 4.170 -0.010 0.000 0.284 292 I C -0.346 175.779 176.117 0.013 0.000 1.012 292 I CA -0.542 60.776 61.300 0.031 0.000 1.119 292 I CB 1.500 39.520 38.000 0.033 0.000 1.261 292 I HN 0.658 nan 8.210 nan 0.000 0.448 293 N N 5.276 123.983 118.700 0.013 0.000 2.645 293 N HA 0.301 5.035 4.740 -0.010 0.000 0.233 293 N C -0.888 174.625 175.510 0.004 0.000 1.058 293 N CA 0.230 53.283 53.050 0.004 0.000 0.942 293 N CB 0.810 39.297 38.487 0.001 0.000 1.210 293 N HN 0.558 nan 8.380 nan 0.000 0.512 294 T N 0.357 114.911 114.554 0.000 0.000 2.804 294 T HA 0.524 4.868 4.350 -0.010 0.000 0.290 294 T C 0.261 174.952 174.700 -0.015 0.000 1.099 294 T CA -0.467 61.631 62.100 -0.003 0.000 1.011 294 T CB 1.000 69.872 68.868 0.006 0.000 1.291 294 T HN 0.356 nan 8.240 nan 0.000 0.523 295 S N -0.120 115.568 115.700 -0.021 0.000 2.679 295 S HA 0.377 4.840 4.470 -0.010 0.000 0.258 295 S C 0.399 174.967 174.600 -0.053 0.000 1.068 295 S CA -0.407 57.774 58.200 -0.033 0.000 1.115 295 S CB 0.130 63.316 63.200 -0.023 0.000 1.078 295 S HN 0.461 nan 8.310 nan 0.000 0.603 296 L N 1.988 123.181 121.223 -0.050 0.000 2.453 296 L HA 0.302 4.636 4.340 -0.010 0.000 0.261 296 L C -1.716 175.050 176.870 -0.173 0.000 1.179 296 L CA -1.748 53.047 54.840 -0.076 0.000 0.813 296 L CB 0.065 42.115 42.059 -0.015 0.000 1.110 296 L HN -0.055 nan 8.230 nan 0.000 0.466 297 P HA 0.058 nan 4.420 nan 0.000 0.227 297 P C -0.675 176.090 177.300 -0.891 0.000 1.161 297 P CA 0.958 63.600 63.100 -0.762 0.000 0.788 297 P CB 0.309 31.256 31.700 -1.255 0.000 0.822 298 F N -0.352 119.602 119.950 0.006 0.000 2.576 298 F HA 0.560 5.087 4.527 0.001 0.000 0.313 298 F C -0.100 175.710 175.800 0.017 0.000 1.078 298 F CA -1.117 56.885 58.000 0.004 0.000 0.921 298 F CB 1.541 40.528 39.000 -0.021 0.000 1.232 298 F HN -0.319 nan 8.300 nan 0.000 0.459 299 Q N 0.381 120.315 119.800 0.222 0.000 2.359 299 Q HA 0.475 4.809 4.340 -0.010 0.000 0.274 299 Q C -0.973 175.139 176.000 0.185 0.000 1.074 299 Q CA -0.859 55.053 55.803 0.181 0.000 0.810 299 Q CB 1.873 30.714 28.738 0.173 0.000 1.342 299 Q HN 0.505 nan 8.270 nan 0.000 0.427 300 N N 2.193 120.987 118.700 0.157 0.000 2.282 300 N HA 0.186 4.920 4.740 -0.010 0.000 0.240 300 N C -0.107 175.636 175.510 0.389 0.000 1.182 300 N CA -0.136 52.990 53.050 0.127 0.000 0.874 300 N CB 0.051 38.519 38.487 -0.032 0.000 1.126 300 N HN 0.749 nan 8.380 nan 0.000 0.516 301 I N -0.516 120.268 120.570 0.356 0.000 2.206 301 I HA -0.036 4.128 4.170 -0.010 0.000 0.239 301 I C 0.438 176.657 176.117 0.170 0.000 1.078 301 I CA 0.990 62.428 61.300 0.229 0.000 1.367 301 I CB -0.098 37.991 38.000 0.149 0.000 1.078 301 I HN 0.273 nan 8.210 nan 0.000 0.413 302 H N -0.662 118.343 119.070 -0.110 0.000 3.086 302 H HA 0.175 4.724 4.556 -0.011 0.000 0.353 302 H C -2.286 172.521 175.328 -0.868 0.000 1.134 302 H CA -1.192 54.589 56.048 -0.445 0.000 1.248 302 H CB 2.641 32.239 29.762 -0.273 0.000 1.878 302 H HN -0.241 nan 8.280 nan 0.000 0.527 303 P HA -0.023 nan 4.420 nan 0.000 0.215 303 P C 0.311 177.470 177.300 -0.234 0.000 1.157 303 P CA 0.647 63.215 63.100 -0.887 0.000 0.859 303 P CB 0.432 31.736 31.700 -0.660 0.000 0.786 304 I N -0.400 120.193 120.570 0.038 0.000 2.452 304 I HA 0.183 4.347 4.170 -0.010 0.000 0.287 304 I C 0.658 176.782 176.117 0.012 0.000 1.079 304 I CA 1.020 62.364 61.300 0.075 0.000 1.387 304 I CB 0.042 38.110 38.000 0.112 0.000 1.404 304 I HN -0.161 nan 8.210 nan 0.000 0.522 305 T N 6.893 121.418 114.554 -0.048 0.000 2.894 305 T HA 0.730 5.074 4.350 -0.010 0.000 0.309 305 T C -0.898 173.743 174.700 -0.097 0.000 1.208 305 T CA -0.499 61.551 62.100 -0.082 0.000 1.016 305 T CB 1.083 69.925 68.868 -0.044 0.000 1.192 305 T HN 0.264 nan 8.240 nan 0.000 0.491 306 I N 2.332 122.818 120.570 -0.140 0.000 2.582 306 I HA 0.682 4.846 4.170 -0.010 0.000 0.292 306 I C 0.646 176.685 176.117 -0.131 0.000 1.066 306 I CA -0.462 60.750 61.300 -0.147 0.000 1.053 306 I CB 1.781 39.639 38.000 -0.235 0.000 1.241 306 I HN 0.989 nan 8.210 nan 0.000 0.421 307 G N 4.999 113.750 108.800 -0.082 0.000 2.416 307 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.203 307 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.203 307 G C -0.898 173.980 174.900 -0.037 0.000 1.227 307 G CA -0.709 44.357 45.100 -0.058 0.000 1.041 307 G HN 0.697 nan 8.290 nan 0.000 0.546 308 K N 0.322 120.705 120.400 -0.030 0.000 2.300 308 K HA 0.582 4.896 4.320 -0.010 0.000 0.264 308 K C -0.380 176.205 176.600 -0.024 0.000 1.083 308 K CA -0.494 55.779 56.287 -0.023 0.000 0.958 308 K CB -0.315 32.174 32.500 -0.019 0.000 1.318 308 K HN 0.679 nan 8.250 nan 0.000 0.448 309 c N 4.048 122.637 118.600 -0.019 0.000 2.562 309 c HA 0.569 5.133 4.570 -0.010 0.000 0.332 309 c C -2.123 171.963 174.090 -0.006 0.000 1.201 309 c CA -1.637 54.685 56.329 -0.011 0.000 1.803 309 c CB 0.996 43.503 42.510 -0.005 0.000 2.328 309 c HN 0.703 nan 8.230 nan 0.000 0.500 310 P HA 0.167 nan 4.420 nan 0.000 0.271 310 P C -0.774 176.561 177.300 0.059 0.000 1.233 310 P CA -0.156 62.935 63.100 -0.015 0.000 0.789 310 P CB 0.381 32.079 31.700 -0.003 0.000 0.951 311 K N 1.153 121.604 120.400 0.085 0.000 2.326 311 K HA 0.130 4.444 4.320 -0.010 0.000 0.275 311 K C -0.257 176.496 176.600 0.255 0.000 1.018 311 K CA -0.229 56.171 56.287 0.189 0.000 0.962 311 K CB -0.155 32.508 32.500 0.270 0.000 0.953 311 K HN 0.436 nan 8.250 nan 0.000 0.475 312 Y N 1.953 122.309 120.300 0.093 0.000 2.402 312 Y HA 0.203 4.746 4.550 -0.012 0.000 0.333 312 Y C -0.475 175.459 175.900 0.056 0.000 1.076 312 Y CA -0.374 57.765 58.100 0.066 0.000 1.299 312 Y CB 0.653 39.129 38.460 0.028 0.000 1.197 312 Y HN 0.241 nan 8.280 nan 0.000 0.517 313 V N 7.245 126.810 119.914 -0.583 0.000 2.823 313 V HA 0.253 4.367 4.120 -0.010 0.000 0.312 313 V C 0.454 176.142 176.094 -0.677 0.000 1.072 313 V CA -1.270 60.737 62.300 -0.489 0.000 0.937 313 V CB 2.026 33.676 31.823 -0.290 0.000 1.013 313 V HN 0.748 nan 8.190 nan 0.000 0.430 314 K N 1.080 121.217 120.400 -0.438 0.000 2.487 314 K HA 0.161 4.475 4.320 -0.010 0.000 0.192 314 K C 0.663 177.141 176.600 -0.204 0.000 1.027 314 K CA 0.047 56.147 56.287 -0.311 0.000 1.054 314 K CB 0.180 32.573 32.500 -0.178 0.000 0.824 314 K HN 0.714 nan 8.250 nan 0.000 0.510 315 S N -0.210 115.364 115.700 -0.210 0.000 2.579 315 S HA -0.050 4.414 4.470 -0.010 0.000 0.275 315 S C 1.059 175.599 174.600 -0.099 0.000 1.345 315 S CA -0.115 57.998 58.200 -0.144 0.000 1.031 315 S CB 1.513 64.617 63.200 -0.160 0.000 0.892 315 S HN 0.318 nan 8.310 nan 0.000 0.529 316 T N 1.056 115.570 114.554 -0.066 0.000 3.031 316 T HA 0.132 4.475 4.350 -0.010 0.000 0.254 316 T C 0.126 174.811 174.700 -0.025 0.000 1.060 316 T CA 0.409 62.487 62.100 -0.036 0.000 1.135 316 T CB -0.171 68.680 68.868 -0.027 0.000 0.896 316 T HN 0.730 nan 8.240 nan 0.000 0.472 317 K N 0.262 120.642 120.400 -0.034 0.000 2.542 317 K HA 0.517 4.831 4.320 -0.010 0.000 0.259 317 K C -1.534 175.047 176.600 -0.032 0.000 0.932 317 K CA -0.891 55.383 56.287 -0.021 0.000 0.820 317 K CB 1.429 33.921 32.500 -0.013 0.000 1.345 317 K HN 0.072 nan 8.250 nan 0.000 0.432 318 L N 2.340 123.555 121.223 -0.014 0.000 2.783 318 L HA 0.357 4.691 4.340 -0.010 0.000 0.265 318 L C -0.314 176.564 176.870 0.012 0.000 1.398 318 L CA -0.586 54.245 54.840 -0.016 0.000 0.802 318 L CB 0.955 43.005 42.059 -0.015 0.000 1.126 318 L HN 0.621 nan 8.230 nan 0.000 0.529 319 R N 1.485 121.989 120.500 0.006 0.000 2.370 319 R HA 0.301 4.635 4.340 -0.010 0.000 0.309 319 R C -0.768 175.542 176.300 0.016 0.000 1.059 319 R CA -0.347 55.762 56.100 0.014 0.000 0.981 319 R CB 0.616 30.921 30.300 0.009 0.000 0.972 319 R HN 0.205 nan 8.270 nan 0.000 0.437 320 L N 4.611 125.850 121.223 0.027 0.000 2.272 320 L HA 0.439 4.773 4.340 -0.010 0.000 0.289 320 L C -0.542 176.345 176.870 0.028 0.000 1.032 320 L CA -0.057 54.800 54.840 0.027 0.000 0.810 320 L CB 1.413 43.495 42.059 0.038 0.000 1.205 320 L HN 0.804 nan 8.230 nan 0.000 0.422 321 A N 3.039 125.873 122.820 0.023 0.000 2.451 321 A HA 0.423 4.736 4.320 -0.010 0.000 0.266 321 A C 1.055 178.658 177.584 0.031 0.000 1.119 321 A CA 0.432 52.486 52.037 0.029 0.000 0.786 321 A CB -0.198 18.814 19.000 0.020 0.000 1.061 321 A HN 0.929 nan 8.150 nan 0.000 0.503 322 T N 0.847 115.430 114.554 0.048 0.000 3.038 322 T HA 0.329 4.673 4.350 -0.010 0.000 0.244 322 T C 1.158 175.878 174.700 0.034 0.000 1.016 322 T CA 0.707 62.828 62.100 0.035 0.000 1.098 322 T CB -0.355 68.535 68.868 0.036 0.000 0.954 322 T HN 0.833 nan 8.240 nan 0.000 0.469 323 G N 2.147 111.004 108.800 0.096 0.000 2.531 323 G HA2 0.571 4.525 3.960 -0.010 0.000 0.253 323 G HA3 0.571 4.525 3.960 -0.010 0.000 0.253 323 G C -0.565 174.385 174.900 0.083 0.000 1.439 323 G CA -0.516 44.657 45.100 0.122 0.000 1.056 323 G HN 0.655 nan 8.290 nan 0.000 0.555 324 L N -2.977 118.308 121.223 0.103 0.000 2.279 324 L HA 0.728 5.062 4.340 -0.010 0.000 0.262 324 L C 0.542 177.445 176.870 0.055 0.000 1.019 324 L CA -1.545 53.322 54.840 0.045 0.000 0.823 324 L CB 1.094 43.156 42.059 0.005 0.000 1.358 324 L HN 0.575 nan 8.230 nan 0.000 0.432 325 R N 1.009 121.510 120.500 0.000 0.000 2.644 325 R HA -0.071 4.263 4.340 -0.010 0.000 0.265 325 R C -0.589 175.751 176.300 0.068 0.000 0.985 325 R CA 0.452 56.560 56.100 0.013 0.000 1.097 325 R CB 0.021 30.304 30.300 -0.028 0.000 0.931 325 R HN 0.860 nan 8.270 nan 0.000 0.419 326 N N 3.451 122.190 118.700 0.065 0.000 2.400 326 N HA 0.347 5.081 4.740 -0.010 0.000 0.288 326 N C -1.013 174.540 175.510 0.072 0.000 1.024 326 N CA -0.481 52.617 53.050 0.080 0.000 0.894 326 N CB 0.785 39.300 38.487 0.048 0.000 1.173 326 N HN 0.349 nan 8.380 nan 0.000 0.487 327 I N 0.000 120.620 120.570 0.084 0.000 2.984 327 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 327 I CA 0.000 61.334 61.300 0.057 0.000 1.566 327 I CB 0.000 38.055 38.000 0.091 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494