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 2c40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVYFNHDG GVDDLVSLFL LLQMDNVELT GVSVIPADCY LEPAMSASRK DATA SEQUENCE IIDRFGKNTI EVAASNSRGK NPFPKDWRMH AFYVDALPIL NESGKVVTHV DATA SEQUENCE AAKPAHHHLI ETLLQTEEKT TLLFTGPLTD LARALYEAPI IENKIKRLVW DATA SEQUENCE MGGTFRTAGN VHEPEHDGTA EWNSFWDPEA VARVWEANIE IDLITLESTN DATA SEQUENCE QVPLTIDIRE QWAKERKYIG IDFLGQCYAI VPPLXXXXXX XXYYLWDVLT DATA SEQUENCE AAFVGKADLA KVQTINSIVH TYGPSQGRTV ETDDGRPVHV VYDVNHDRFF DATA SEQUENCE DYITRLAKKV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.806 122.211 120.400 0.008 0.000 2.213 2 K HA 0.492 4.816 4.320 0.006 0.000 0.270 2 K C -0.184 176.437 176.600 0.034 0.000 1.002 2 K CA -0.751 55.548 56.287 0.019 0.000 0.868 2 K CB 1.858 34.367 32.500 0.016 0.000 1.093 2 K HN 0.305 nan 8.250 nan 0.000 0.454 3 K N 1.705 122.134 120.400 0.047 0.000 2.339 3 K HA 0.252 4.576 4.320 0.006 0.000 0.286 3 K C -0.154 176.505 176.600 0.099 0.000 1.050 3 K CA -0.584 55.743 56.287 0.068 0.000 0.956 3 K CB 1.089 33.630 32.500 0.069 0.000 0.990 3 K HN 0.436 nan 8.250 nan 0.000 0.475 4 V N 3.081 123.065 119.914 0.116 0.000 2.638 4 V HA 0.368 4.491 4.120 0.006 0.000 0.306 4 V C -1.265 174.961 176.094 0.218 0.000 1.052 4 V CA -1.092 61.304 62.300 0.161 0.000 0.885 4 V CB 1.564 33.451 31.823 0.106 0.000 0.999 4 V HN 0.837 nan 8.190 nan 0.000 0.424 5 Y N 5.035 125.439 120.300 0.173 0.000 2.331 5 Y HA 0.608 5.161 4.550 0.005 0.000 0.338 5 Y C -0.967 175.100 175.900 0.278 0.000 0.992 5 Y CA -1.227 56.991 58.100 0.197 0.000 1.121 5 Y CB 1.482 40.041 38.460 0.166 0.000 1.184 5 Y HN 0.621 nan 8.280 nan 0.000 0.469 6 F N 7.464 127.304 119.950 -0.183 0.000 2.402 6 F HA 0.413 4.944 4.527 0.006 0.000 0.355 6 F C -1.004 174.675 175.800 -0.201 0.000 1.123 6 F CA -0.854 57.102 58.000 -0.073 0.000 1.021 6 F CB 0.570 39.551 39.000 -0.032 0.000 1.160 6 F HN 0.623 nan 8.300 nan 0.000 0.451 7 N N 4.574 123.008 118.700 -0.443 0.000 2.424 7 N HA 0.328 5.072 4.740 0.006 0.000 0.271 7 N C -1.292 173.819 175.510 -0.664 0.000 0.985 7 N CA -0.458 52.130 53.050 -0.771 0.000 0.921 7 N CB 0.691 38.300 38.487 -1.462 0.000 1.149 7 N HN 0.741 nan 8.380 nan 0.000 0.492 8 H N -0.180 118.469 119.070 -0.702 0.000 2.946 8 H HA 0.438 4.997 4.556 0.005 0.000 0.365 8 H C -1.157 173.983 175.328 -0.312 0.000 1.197 8 H CA -0.938 54.819 56.048 -0.486 0.000 1.131 8 H CB 1.213 30.569 29.762 -0.677 0.000 1.849 8 H HN 0.389 nan 8.280 nan 0.000 0.555 9 D N 0.515 120.872 120.400 -0.071 0.000 2.670 9 D HA 0.169 4.812 4.640 0.006 0.000 0.255 9 D C 1.114 177.354 176.300 -0.100 0.000 1.286 9 D CA -0.080 53.797 54.000 -0.204 0.000 0.830 9 D CB -0.348 40.238 40.800 -0.356 0.000 1.065 9 D HN 1.188 nan 8.370 nan 0.000 0.486 10 G N -0.159 108.769 108.800 0.212 0.000 2.187 10 G HA2 -0.217 3.746 3.960 0.006 0.000 0.261 10 G HA3 -0.217 3.746 3.960 0.006 0.000 0.261 10 G C 0.741 175.646 174.900 0.009 0.000 1.000 10 G CA 0.132 45.312 45.100 0.134 0.000 0.718 10 G HN 0.794 nan 8.290 nan 0.000 0.519 11 G N -1.428 107.366 108.800 -0.010 0.000 2.716 11 G HA2 0.432 4.395 3.960 0.006 0.000 0.251 11 G HA3 0.432 4.395 3.960 0.006 0.000 0.251 11 G C 1.321 176.260 174.900 0.066 0.000 1.224 11 G CA 0.217 45.336 45.100 0.032 0.000 0.891 11 G HN 0.719 nan 8.290 nan 0.000 0.561 12 V N 0.346 120.324 119.914 0.106 0.000 2.324 12 V HA -0.171 3.952 4.120 0.006 0.000 0.250 12 V C 2.475 178.560 176.094 -0.015 0.000 1.060 12 V CA 2.373 64.663 62.300 -0.017 0.000 1.042 12 V CB -0.389 31.383 31.823 -0.085 0.000 0.650 12 V HN 0.663 nan 8.190 nan 0.000 0.450 13 D N -0.565 119.930 120.400 0.158 0.000 2.183 13 D HA -0.127 4.517 4.640 0.006 0.000 0.203 13 D C 1.910 178.321 176.300 0.185 0.000 0.969 13 D CA 1.082 55.230 54.000 0.246 0.000 0.842 13 D CB -0.233 40.798 40.800 0.385 0.000 0.957 13 D HN 0.514 nan 8.370 nan 0.000 0.484 14 D N 0.459 120.943 120.400 0.139 0.000 2.097 14 D HA -0.127 4.517 4.640 0.006 0.000 0.195 14 D C 2.059 178.331 176.300 -0.046 0.000 0.989 14 D CA 0.579 54.636 54.000 0.096 0.000 0.827 14 D CB 0.188 41.011 40.800 0.038 0.000 0.966 14 D HN 0.123 nan 8.370 nan 0.000 0.456 15 L N 0.805 121.983 121.223 -0.074 0.000 2.109 15 L HA -0.078 4.266 4.340 0.006 0.000 0.207 15 L C 2.516 179.440 176.870 0.089 0.000 1.086 15 L CA 0.807 55.618 54.840 -0.048 0.000 0.760 15 L CB -0.908 41.144 42.059 -0.012 0.000 0.910 15 L HN -0.098 nan 8.230 nan 0.000 0.437 16 V N -1.274 118.668 119.914 0.047 0.000 2.490 16 V HA -0.248 3.876 4.120 0.006 0.000 0.250 16 V C 2.514 178.714 176.094 0.178 0.000 1.061 16 V CA 1.644 64.009 62.300 0.108 0.000 1.064 16 V CB -0.435 31.378 31.823 -0.016 0.000 0.670 16 V HN 0.404 nan 8.190 nan 0.000 0.461 17 S N -0.101 115.677 115.700 0.130 0.000 2.355 17 S HA -0.152 4.322 4.470 0.006 0.000 0.222 17 S C 1.880 176.460 174.600 -0.034 0.000 1.031 17 S CA 1.586 59.816 58.200 0.050 0.000 0.993 17 S CB -0.379 62.870 63.200 0.081 0.000 0.859 17 S HN 0.457 nan 8.310 nan 0.000 0.453 18 L N 1.432 122.721 121.223 0.111 0.000 1.990 18 L HA -0.117 4.226 4.340 0.006 0.000 0.213 18 L C 1.981 178.914 176.870 0.104 0.000 1.072 18 L CA 1.875 56.812 54.840 0.161 0.000 0.755 18 L CB -0.929 41.280 42.059 0.250 0.000 0.889 18 L HN 0.358 nan 8.230 nan 0.000 0.432 19 F N -0.434 119.533 119.950 0.028 0.000 2.126 19 F HA -0.229 4.301 4.527 0.005 0.000 0.299 19 F C 1.941 177.677 175.800 -0.106 0.000 1.096 19 F CA 1.989 59.977 58.000 -0.021 0.000 1.255 19 F CB -0.408 38.605 39.000 0.022 0.000 0.997 19 F HN 0.102 nan 8.300 nan 0.000 0.479 20 L N -0.294 120.699 121.223 -0.383 0.000 2.109 20 L HA -0.153 4.191 4.340 0.006 0.000 0.207 20 L C 2.483 179.123 176.870 -0.382 0.000 1.086 20 L CA 0.781 55.302 54.840 -0.531 0.000 0.760 20 L CB -0.773 41.093 42.059 -0.320 0.000 0.910 20 L HN 0.195 nan 8.230 nan 0.000 0.437 21 L N -0.260 120.806 121.223 -0.262 0.000 2.081 21 L HA -0.260 4.084 4.340 0.006 0.000 0.212 21 L C 2.411 179.173 176.870 -0.180 0.000 1.080 21 L CA 1.333 56.045 54.840 -0.212 0.000 0.754 21 L CB -0.477 41.435 42.059 -0.245 0.000 0.893 21 L HN 0.274 nan 8.230 nan 0.000 0.433 22 L N -0.827 120.282 121.223 -0.190 0.000 2.362 22 L HA -0.154 4.189 4.340 0.006 0.000 0.219 22 L C 2.238 178.999 176.870 -0.181 0.000 1.134 22 L CA 0.451 55.208 54.840 -0.139 0.000 0.807 22 L CB -0.274 41.741 42.059 -0.073 0.000 0.927 22 L HN 0.356 nan 8.230 nan 0.000 0.447 23 Q N -0.951 118.674 119.800 -0.292 0.000 2.384 23 Q HA 0.180 4.523 4.340 0.006 0.000 0.207 23 Q C 0.601 176.486 176.000 -0.191 0.000 0.904 23 Q CA 0.325 55.964 55.803 -0.274 0.000 0.933 23 Q CB 0.132 28.614 28.738 -0.426 0.000 1.077 23 Q HN 0.443 nan 8.270 nan 0.000 0.522 24 M N 1.995 121.495 119.600 -0.167 0.000 2.251 24 M HA 0.013 4.496 4.480 0.006 0.000 0.346 24 M C 0.254 176.524 176.300 -0.050 0.000 1.499 24 M CA 0.051 55.299 55.300 -0.086 0.000 1.128 24 M CB 0.548 33.116 32.600 -0.053 0.000 1.809 24 M HN -0.144 nan 8.290 nan 0.000 0.464 25 D N 1.757 122.139 120.400 -0.031 0.000 2.264 25 D HA -0.117 4.526 4.640 0.006 0.000 0.208 25 D C 1.276 177.569 176.300 -0.011 0.000 0.966 25 D CA 1.156 55.144 54.000 -0.020 0.000 0.864 25 D CB -0.045 40.747 40.800 -0.013 0.000 0.933 25 D HN 0.631 nan 8.370 nan 0.000 0.499 26 N N 0.146 118.843 118.700 -0.005 0.000 2.235 26 N HA -0.014 4.729 4.740 0.006 0.000 0.209 26 N C -0.400 175.108 175.510 -0.004 0.000 1.122 26 N CA -0.036 53.012 53.050 -0.005 0.000 0.845 26 N CB 0.574 39.057 38.487 -0.007 0.000 1.004 26 N HN -0.108 nan 8.380 nan 0.000 0.499 27 V N 0.596 120.506 119.914 -0.007 0.000 2.656 27 V HA 0.353 4.476 4.120 0.006 0.000 0.307 27 V C -0.726 175.366 176.094 -0.003 0.000 1.051 27 V CA -0.896 61.401 62.300 -0.005 0.000 0.893 27 V CB 2.349 34.162 31.823 -0.016 0.000 0.999 27 V HN 0.229 nan 8.190 nan 0.000 0.426 28 E N 4.161 124.368 120.200 0.012 0.000 2.220 28 E HA 0.393 4.747 4.350 0.006 0.000 0.256 28 E C -1.570 175.050 176.600 0.033 0.000 0.881 28 E CA -0.857 55.554 56.400 0.018 0.000 0.766 28 E CB 1.483 31.196 29.700 0.023 0.000 1.187 28 E HN 0.455 nan 8.360 nan 0.000 0.419 29 L N 4.584 125.824 121.223 0.028 0.000 2.433 29 L HA 0.096 4.440 4.340 0.006 0.000 0.275 29 L C 1.615 178.514 176.870 0.048 0.000 1.128 29 L CA 0.727 55.591 54.840 0.041 0.000 0.875 29 L CB 0.915 42.996 42.059 0.036 0.000 1.171 29 L HN 0.732 nan 8.230 nan 0.000 0.463 30 T N -0.448 114.148 114.554 0.070 0.000 3.054 30 T HA 0.376 4.730 4.350 0.006 0.000 0.259 30 T C 0.721 175.465 174.700 0.075 0.000 1.092 30 T CA 0.401 62.554 62.100 0.087 0.000 1.121 30 T CB 0.165 69.112 68.868 0.132 0.000 0.912 30 T HN 0.633 nan 8.240 nan 0.000 0.489 31 G N -0.138 108.638 108.800 -0.039 0.000 2.667 31 G HA2 0.526 4.489 3.960 0.006 0.000 0.294 31 G HA3 0.526 4.489 3.960 0.006 0.000 0.294 31 G C -2.041 172.566 174.900 -0.489 0.000 1.467 31 G CA -0.627 44.373 45.100 -0.167 0.000 0.852 31 G HN 0.241 nan 8.290 nan 0.000 0.521 32 V N 0.722 120.473 119.914 -0.271 0.000 2.789 32 V HA 0.875 4.998 4.120 0.006 0.000 0.311 32 V C -0.018 175.925 176.094 -0.251 0.000 1.073 32 V CA -0.568 61.567 62.300 -0.275 0.000 0.921 32 V CB 1.855 33.653 31.823 -0.041 0.000 1.009 32 V HN 1.367 nan 8.190 nan 0.000 0.426 33 S N 2.485 117.998 115.700 -0.312 0.000 2.564 33 S HA 0.872 5.346 4.470 0.006 0.000 0.274 33 S C -1.236 173.090 174.600 -0.457 0.000 1.124 33 S CA -0.817 57.246 58.200 -0.230 0.000 0.869 33 S CB 2.024 65.256 63.200 0.054 0.000 1.105 33 S HN 0.478 nan 8.310 nan 0.000 0.472 34 V N 2.359 122.032 119.914 -0.402 0.000 2.495 34 V HA 0.558 4.682 4.120 0.006 0.000 0.298 34 V C -0.435 175.466 176.094 -0.322 0.000 1.031 34 V CA -0.700 61.271 62.300 -0.549 0.000 0.871 34 V CB 1.466 33.011 31.823 -0.463 0.000 0.988 34 V HN 0.956 nan 8.190 nan 0.000 0.432 35 I N 6.815 127.184 120.570 -0.334 0.000 2.404 35 I HA 0.496 4.670 4.170 0.006 0.000 0.293 35 I C -1.988 173.971 176.117 -0.264 0.000 0.992 35 I CA -2.592 58.572 61.300 -0.227 0.000 1.149 35 I CB 3.027 40.907 38.000 -0.201 0.000 1.315 35 I HN 0.475 nan 8.210 nan 0.000 0.446 36 P HA 0.142 nan 4.420 nan 0.000 0.226 36 P C -0.216 176.989 177.300 -0.158 0.000 1.783 36 P CA 0.082 63.096 63.100 -0.143 0.000 0.980 36 P CB 0.481 32.157 31.700 -0.040 0.000 1.967 37 A N 1.499 124.056 122.820 -0.439 0.000 2.179 37 A HA 0.065 4.388 4.320 0.006 0.000 0.224 37 A C 1.472 178.703 177.584 -0.588 0.000 1.759 37 A CA 0.527 52.162 52.037 -0.669 0.000 0.688 37 A CB -0.876 17.281 19.000 -1.406 0.000 1.342 37 A HN 0.209 nan 8.150 nan 0.000 0.543 38 D N -0.011 119.752 120.400 -1.062 0.000 2.676 38 D HA 0.244 4.888 4.640 0.006 0.000 0.239 38 D C -0.261 175.774 176.300 -0.442 0.000 1.213 38 D CA 0.392 53.772 54.000 -1.034 0.000 0.835 38 D CB -0.604 39.440 40.800 -1.261 0.000 1.009 38 D HN 0.577 nan 8.370 nan 0.000 0.479 39 C N -1.894 117.200 119.300 -0.344 0.000 3.307 39 C HA 0.531 4.995 4.460 0.006 0.000 0.333 39 C C -0.906 173.937 174.990 -0.246 0.000 1.291 39 C CA -1.363 57.529 59.018 -0.210 0.000 1.273 39 C CB -0.017 27.616 27.740 -0.178 0.000 1.580 39 C HN 0.054 nan 8.230 nan 0.000 0.481 40 Y N 1.390 121.605 120.300 -0.141 0.000 2.304 40 Y HA 0.443 4.996 4.550 0.005 0.000 0.328 40 Y C 1.350 177.136 175.900 -0.190 0.000 1.123 40 Y CA -0.082 57.950 58.100 -0.112 0.000 1.218 40 Y CB 1.006 39.439 38.460 -0.044 0.000 1.207 40 Y HN 0.805 nan 8.280 nan 0.000 0.495 41 L N 1.774 123.003 121.223 0.011 0.000 2.046 41 L HA -0.162 4.181 4.340 0.006 0.000 0.208 41 L C 1.933 178.760 176.870 -0.072 0.000 1.077 41 L CA 1.852 56.662 54.840 -0.049 0.000 0.747 41 L CB -0.378 41.671 42.059 -0.016 0.000 0.896 41 L HN 0.660 nan 8.230 nan 0.000 0.432 42 E N 0.198 120.370 120.200 -0.047 0.000 2.017 42 E HA -0.153 4.201 4.350 0.006 0.000 0.193 42 E C -0.220 176.296 176.600 -0.141 0.000 0.997 42 E CA 1.901 58.264 56.400 -0.062 0.000 0.804 42 E CB -1.892 27.810 29.700 0.004 0.000 0.757 42 E HN 0.478 nan 8.360 nan 0.000 0.448 43 P HA -0.092 nan 4.420 nan 0.000 0.218 43 P C 1.171 178.341 177.300 -0.217 0.000 1.149 43 P CA 1.698 64.580 63.100 -0.363 0.000 0.817 43 P CB 0.040 31.197 31.700 -0.906 0.000 0.785 44 A N -0.222 122.482 122.820 -0.194 0.000 1.897 44 A HA -0.105 4.218 4.320 0.006 0.000 0.215 44 A C 2.341 179.902 177.584 -0.038 0.000 1.181 44 A CA 1.508 53.494 52.037 -0.085 0.000 0.620 44 A CB -1.225 17.717 19.000 -0.096 0.000 0.821 44 A HN -0.009 nan 8.150 nan 0.000 0.443 45 M N 0.367 119.923 119.600 -0.074 0.000 2.065 45 M HA -0.123 4.361 4.480 0.006 0.000 0.259 45 M C 2.404 178.686 176.300 -0.030 0.000 1.069 45 M CA 2.054 57.320 55.300 -0.056 0.000 1.110 45 M CB -1.609 30.956 32.600 -0.060 0.000 1.328 45 M HN 0.456 nan 8.290 nan 0.000 0.405 46 S N 1.010 116.688 115.700 -0.037 0.000 2.353 46 S HA -0.110 4.364 4.470 0.006 0.000 0.222 46 S C 2.124 176.720 174.600 -0.008 0.000 1.035 46 S CA 1.450 59.637 58.200 -0.022 0.000 1.025 46 S CB -0.662 62.526 63.200 -0.021 0.000 0.902 46 S HN 0.571 nan 8.310 nan 0.000 0.440 47 A N 1.762 124.580 122.820 -0.003 0.000 1.908 47 A HA -0.132 4.191 4.320 0.006 0.000 0.218 47 A C 2.367 179.985 177.584 0.057 0.000 1.181 47 A CA 2.047 54.103 52.037 0.032 0.000 0.627 47 A CB -1.060 17.961 19.000 0.035 0.000 0.818 47 A HN 0.460 nan 8.150 nan 0.000 0.445 48 S N -0.331 115.411 115.700 0.070 0.000 2.359 48 S HA -0.198 4.276 4.470 0.006 0.000 0.224 48 S C 2.052 176.685 174.600 0.056 0.000 1.035 48 S CA 1.618 59.878 58.200 0.100 0.000 1.018 48 S CB -0.343 62.947 63.200 0.150 0.000 0.876 48 S HN 0.638 nan 8.310 nan 0.000 0.448 49 R N 1.266 121.777 120.500 0.018 0.000 2.081 49 R HA 0.002 4.345 4.340 0.006 0.000 0.235 49 R C 2.326 178.607 176.300 -0.032 0.000 1.131 49 R CA 1.235 57.328 56.100 -0.011 0.000 0.960 49 R CB -0.199 30.086 30.300 -0.025 0.000 0.856 49 R HN 0.366 nan 8.270 nan 0.000 0.436 50 K N 0.275 120.654 120.400 -0.034 0.000 2.148 50 K HA -0.057 4.266 4.320 0.006 0.000 0.204 50 K C 2.006 178.539 176.600 -0.111 0.000 1.050 50 K CA 1.025 57.266 56.287 -0.077 0.000 0.942 50 K CB -0.025 32.438 32.500 -0.063 0.000 0.724 50 K HN 0.183 nan 8.250 nan 0.000 0.446 51 I N 0.911 121.466 120.570 -0.026 0.000 2.286 51 I HA -0.243 3.931 4.170 0.006 0.000 0.245 51 I C 2.156 178.309 176.117 0.060 0.000 1.104 51 I CA 1.141 62.465 61.300 0.041 0.000 1.397 51 I CB -0.144 37.957 38.000 0.169 0.000 1.072 51 I HN 0.078 nan 8.210 nan 0.000 0.417 52 I N 0.539 121.132 120.570 0.038 0.000 2.202 52 I HA -0.281 3.892 4.170 0.006 0.000 0.242 52 I C 2.056 178.153 176.117 -0.033 0.000 1.091 52 I CA 1.295 62.612 61.300 0.029 0.000 1.368 52 I CB -0.480 37.533 38.000 0.023 0.000 1.058 52 I HN 0.190 nan 8.210 nan 0.000 0.410 53 D N 0.641 120.992 120.400 -0.083 0.000 2.106 53 D HA -0.239 4.404 4.640 0.006 0.000 0.191 53 D C 2.252 178.438 176.300 -0.189 0.000 0.997 53 D CA 1.401 55.326 54.000 -0.125 0.000 0.834 53 D CB -0.221 40.495 40.800 -0.139 0.000 0.956 53 D HN 0.091 nan 8.370 nan 0.000 0.448 54 R N -0.777 119.522 120.500 -0.336 0.000 2.161 54 R HA 0.118 4.461 4.340 0.006 0.000 0.213 54 R C 1.175 177.102 176.300 -0.621 0.000 1.055 54 R CA 0.899 56.636 56.100 -0.606 0.000 0.996 54 R CB -0.161 29.553 30.300 -0.978 0.000 0.901 54 R HN 0.239 nan 8.270 nan 0.000 0.456 55 F N -1.620 118.303 119.950 -0.046 0.000 2.798 55 F HA 0.466 4.998 4.527 0.008 0.000 0.328 55 F C 1.117 176.907 175.800 -0.016 0.000 1.098 55 F CA -0.437 57.568 58.000 0.009 0.000 1.172 55 F CB 0.842 39.935 39.000 0.154 0.000 1.072 55 F HN 0.056 nan 8.300 nan 0.000 0.555 56 G N 0.646 109.510 108.800 0.107 0.000 2.535 56 G HA2 0.513 4.477 3.960 0.006 0.000 0.303 56 G HA3 0.513 4.477 3.960 0.006 0.000 0.303 56 G C 0.273 175.186 174.900 0.023 0.000 1.237 56 G CA 0.450 45.582 45.100 0.053 0.000 0.986 56 G HN 0.136 nan 8.290 nan 0.000 0.494 57 K N -1.229 119.176 120.400 0.010 0.000 2.557 57 K HA 0.589 4.913 4.320 0.006 0.000 0.246 57 K C 1.458 178.058 176.600 0.001 0.000 1.206 57 K CA 1.024 57.313 56.287 0.003 0.000 0.820 57 K CB -1.301 31.199 32.500 -0.001 0.000 1.588 57 K HN 1.154 nan 8.250 nan 0.000 0.409 58 N N 0.441 119.144 118.700 0.005 0.000 2.317 58 N HA 0.328 5.072 4.740 0.006 0.000 0.245 58 N C 0.349 175.864 175.510 0.008 0.000 1.294 58 N CA 0.417 53.472 53.050 0.008 0.000 0.924 58 N CB 0.301 38.797 38.487 0.015 0.000 1.186 58 N HN 0.450 nan 8.380 nan 0.000 0.495 59 T N 0.596 115.157 114.554 0.012 0.000 2.752 59 T HA 0.483 4.837 4.350 0.006 0.000 0.295 59 T C 0.163 174.882 174.700 0.031 0.000 0.923 59 T CA 0.256 62.364 62.100 0.013 0.000 1.112 59 T CB -1.407 67.473 68.868 0.020 0.000 0.884 59 T HN 0.548 nan 8.240 nan 0.000 0.525 60 I N 1.265 121.852 120.570 0.029 0.000 3.239 60 I HA 0.761 4.935 4.170 0.006 0.000 0.314 60 I C -0.622 175.527 176.117 0.053 0.000 1.126 60 I CA -1.298 60.034 61.300 0.053 0.000 0.973 60 I CB 2.365 40.395 38.000 0.050 0.000 1.252 60 I HN 0.358 nan 8.210 nan 0.000 0.463 61 E N 1.167 121.413 120.200 0.077 0.000 2.277 61 E HA 0.632 4.985 4.350 0.006 0.000 0.266 61 E C -1.487 175.104 176.600 -0.015 0.000 0.901 61 E CA -1.097 55.333 56.400 0.048 0.000 0.782 61 E CB 3.154 32.901 29.700 0.078 0.000 1.228 61 E HN 0.394 nan 8.360 nan 0.000 0.424 62 V N 1.499 121.375 119.914 -0.064 0.000 2.384 62 V HA 0.513 4.637 4.120 0.006 0.000 0.287 62 V C -0.192 175.781 176.094 -0.202 0.000 1.020 62 V CA -0.678 61.552 62.300 -0.117 0.000 0.850 62 V CB 1.162 32.945 31.823 -0.066 0.000 0.987 62 V HN 0.766 nan 8.190 nan 0.000 0.436 63 A N 3.999 126.629 122.820 -0.315 0.000 2.306 63 A HA 0.879 5.203 4.320 0.006 0.000 0.314 63 A C 0.301 177.793 177.584 -0.154 0.000 1.164 63 A CA -0.278 51.578 52.037 -0.301 0.000 0.822 63 A CB 1.040 19.754 19.000 -0.476 0.000 1.130 63 A HN 1.267 nan 8.150 nan 0.000 0.496 64 A N 1.737 124.497 122.820 -0.100 0.000 2.289 64 A HA 0.588 4.912 4.320 0.006 0.000 0.298 64 A C 0.619 178.192 177.584 -0.018 0.000 1.208 64 A CA -0.062 51.935 52.037 -0.067 0.000 0.845 64 A CB 0.240 19.213 19.000 -0.045 0.000 1.125 64 A HN 1.231 nan 8.150 nan 0.000 0.517 65 S N 0.851 116.541 115.700 -0.017 0.000 2.585 65 S HA 0.108 4.581 4.470 0.006 0.000 0.273 65 S C 0.983 175.608 174.600 0.042 0.000 1.339 65 S CA 0.101 58.323 58.200 0.037 0.000 1.028 65 S CB -0.033 63.180 63.200 0.023 0.000 0.906 65 S HN 0.821 nan 8.310 nan 0.000 0.528 66 N N 1.666 120.401 118.700 0.058 0.000 2.235 66 N HA 0.139 4.882 4.740 0.006 0.000 0.231 66 N C -0.508 175.014 175.510 0.020 0.000 1.177 66 N CA -0.597 52.475 53.050 0.037 0.000 0.874 66 N CB 0.475 38.982 38.487 0.034 0.000 1.097 66 N HN 0.245 nan 8.380 nan 0.000 0.518 67 S N 1.105 116.831 115.700 0.043 0.000 2.572 67 S HA 0.213 4.686 4.470 0.006 0.000 0.279 67 S C 0.139 174.831 174.600 0.153 0.000 1.341 67 S CA -0.263 57.979 58.200 0.071 0.000 1.043 67 S CB 0.866 64.151 63.200 0.142 0.000 0.887 67 S HN 0.329 nan 8.310 nan 0.000 0.516 68 R N 0.527 121.060 120.500 0.056 0.000 2.711 68 R HA 0.603 4.947 4.340 0.006 0.000 0.284 68 R C 0.343 176.403 176.300 -0.400 0.000 0.968 68 R CA -0.701 55.372 56.100 -0.045 0.000 0.924 68 R CB 1.546 31.787 30.300 -0.099 0.000 1.162 68 R HN 0.678 nan 8.270 nan 0.000 0.465 69 G N 0.553 108.780 108.800 -0.954 0.000 2.451 69 G HA2 0.135 4.098 3.960 0.006 0.000 0.303 69 G HA3 0.135 4.098 3.960 0.006 0.000 0.303 69 G C 0.135 174.448 174.900 -0.978 0.000 1.166 69 G CA -0.423 43.515 45.100 -1.938 0.000 0.884 69 G HN 0.587 nan 8.290 nan 0.000 0.514 70 K N -0.043 119.852 120.400 -0.842 0.000 2.076 70 K HA 0.037 4.360 4.320 0.006 0.000 0.204 70 K C 0.132 176.399 176.600 -0.555 0.000 1.051 70 K CA 0.709 56.664 56.287 -0.553 0.000 0.949 70 K CB 0.097 32.321 32.500 -0.460 0.000 0.726 70 K HN 0.416 nan 8.250 nan 0.000 0.443 71 N N 1.772 120.054 118.700 -0.697 0.000 2.664 71 N HA 0.260 5.003 4.740 0.006 0.000 0.257 71 N C -2.863 172.498 175.510 -0.248 0.000 1.108 71 N CA -1.424 51.294 53.050 -0.553 0.000 0.822 71 N CB 1.751 39.549 38.487 -1.149 0.000 1.199 71 N HN -0.004 nan 8.380 nan 0.000 0.529 72 P HA 0.093 nan 4.420 nan 0.000 0.267 72 P C -0.005 177.460 177.300 0.275 0.000 1.200 72 P CA 0.103 63.299 63.100 0.160 0.000 0.772 72 P CB 0.422 32.165 31.700 0.071 0.000 0.855 73 F N 2.455 122.471 119.950 0.111 0.000 2.490 73 F HA 0.202 4.733 4.527 0.006 0.000 0.336 73 F C -1.294 174.257 175.800 -0.414 0.000 1.178 73 F CA -1.315 56.388 58.000 -0.496 0.000 1.301 73 F CB -0.877 37.862 39.000 -0.435 0.000 1.175 73 F HN 0.248 nan 8.300 nan 0.000 0.593 74 P HA -0.022 nan 4.420 nan 0.000 0.266 74 P C 0.467 177.661 177.300 -0.177 0.000 1.195 74 P CA -0.025 62.831 63.100 -0.407 0.000 0.768 74 P CB 0.570 31.738 31.700 -0.887 0.000 0.838 75 K N 2.917 123.297 120.400 -0.034 0.000 2.063 75 K HA -0.243 4.081 4.320 0.006 0.000 0.208 75 K C 1.752 178.442 176.600 0.150 0.000 1.048 75 K CA 2.365 58.713 56.287 0.102 0.000 0.928 75 K CB -0.627 31.962 32.500 0.149 0.000 0.713 75 K HN 0.564 nan 8.250 nan 0.000 0.442 76 D N -0.346 120.126 120.400 0.121 0.000 2.178 76 D HA -0.168 4.475 4.640 0.006 0.000 0.202 76 D C 1.564 178.004 176.300 0.234 0.000 0.974 76 D CA 1.122 55.256 54.000 0.224 0.000 0.841 76 D CB -0.567 40.386 40.800 0.256 0.000 0.953 76 D HN 0.356 nan 8.370 nan 0.000 0.478 77 W N 0.956 122.171 121.300 -0.142 0.000 2.381 77 W HA 0.074 4.737 4.660 0.005 0.000 0.301 77 W C 2.571 178.816 176.519 -0.456 0.000 1.205 77 W CA 0.436 57.534 57.345 -0.410 0.000 1.285 77 W CB -0.617 28.713 29.460 -0.217 0.000 1.133 77 W HN 0.205 nan 8.180 nan 0.000 0.521 78 R N -0.437 120.093 120.500 0.050 0.000 2.193 78 R HA -0.123 4.220 4.340 0.006 0.000 0.229 78 R C 1.914 178.343 176.300 0.215 0.000 1.110 78 R CA 0.996 57.119 56.100 0.039 0.000 0.988 78 R CB -0.448 29.841 30.300 -0.018 0.000 0.871 78 R HN 0.092 nan 8.270 nan 0.000 0.458 79 M N -0.432 119.299 119.600 0.219 0.000 2.476 79 M HA -0.071 4.412 4.480 0.006 0.000 0.262 79 M C 1.470 177.712 176.300 -0.098 0.000 1.079 79 M CA 1.410 56.850 55.300 0.234 0.000 1.104 79 M CB -0.798 31.914 32.600 0.187 0.000 1.409 79 M HN 0.296 nan 8.290 nan 0.000 0.467 80 H N -0.172 118.825 119.070 -0.121 0.000 2.422 80 H HA -0.079 4.480 4.556 0.005 0.000 0.298 80 H C 2.064 177.257 175.328 -0.224 0.000 1.098 80 H CA 0.938 56.890 56.048 -0.161 0.000 1.315 80 H CB 0.219 30.007 29.762 0.044 0.000 1.382 80 H HN 0.448 nan 8.280 nan 0.000 0.523 81 A N 0.982 123.751 122.820 -0.084 0.000 1.940 81 A HA -0.178 4.145 4.320 0.006 0.000 0.219 81 A C 1.949 179.399 177.584 -0.224 0.000 1.176 81 A CA 1.216 53.157 52.037 -0.160 0.000 0.631 81 A CB -0.960 17.904 19.000 -0.226 0.000 0.814 81 A HN 0.317 nan 8.150 nan 0.000 0.446 82 F N -1.096 118.703 119.950 -0.250 0.000 2.154 82 F HA -0.257 4.273 4.527 0.004 0.000 0.301 82 F C 2.258 178.026 175.800 -0.053 0.000 1.087 82 F CA 1.924 59.800 58.000 -0.206 0.000 1.274 82 F CB -0.615 38.208 39.000 -0.296 0.000 1.009 82 F HN 0.379 nan 8.300 nan 0.000 0.485 83 Y N -1.485 118.945 120.300 0.216 0.000 2.184 83 Y HA -0.141 4.412 4.550 0.006 0.000 0.290 83 Y C 2.422 178.352 175.900 0.051 0.000 1.129 83 Y CA 0.402 58.568 58.100 0.109 0.000 1.144 83 Y CB -0.922 37.578 38.460 0.066 0.000 0.995 83 Y HN -0.226 nan 8.280 nan 0.000 0.513 84 V N 0.533 120.527 119.914 0.133 0.000 2.343 84 V HA -0.302 3.821 4.120 0.006 0.000 0.247 84 V C 1.854 178.006 176.094 0.097 0.000 1.051 84 V CA 2.249 64.589 62.300 0.067 0.000 1.036 84 V CB -0.600 31.229 31.823 0.010 0.000 0.654 84 V HN 0.381 nan 8.190 nan 0.000 0.451 85 D N 0.468 120.910 120.400 0.070 0.000 2.182 85 D HA -0.128 4.516 4.640 0.006 0.000 0.201 85 D C 1.861 178.210 176.300 0.082 0.000 0.986 85 D CA 1.353 55.389 54.000 0.059 0.000 0.847 85 D CB -0.083 40.725 40.800 0.014 0.000 0.942 85 D HN 0.424 nan 8.370 nan 0.000 0.467 86 A N -0.366 122.525 122.820 0.118 0.000 2.251 86 A HA 0.201 4.525 4.320 0.006 0.000 0.209 86 A C 0.808 178.446 177.584 0.089 0.000 1.187 86 A CA -0.224 51.879 52.037 0.111 0.000 0.823 86 A CB -0.329 18.760 19.000 0.148 0.000 0.846 86 A HN 0.238 nan 8.150 nan 0.000 0.486 87 L N 0.122 121.402 121.223 0.095 0.000 2.416 87 L HA 0.123 4.467 4.340 0.006 0.000 0.272 87 L C -1.433 175.478 176.870 0.068 0.000 1.161 87 L CA -1.534 53.358 54.840 0.086 0.000 0.845 87 L CB 0.916 43.046 42.059 0.117 0.000 1.119 87 L HN 0.092 nan 8.230 nan 0.000 0.464 88 P HA -0.206 nan 4.420 nan 0.000 0.215 88 P C 1.645 178.952 177.300 0.012 0.000 1.153 88 P CA 0.848 63.963 63.100 0.024 0.000 0.853 88 P CB 0.158 31.869 31.700 0.019 0.000 0.788 89 I N -0.923 119.669 120.570 0.037 0.000 2.236 89 I HA -0.244 3.929 4.170 0.006 0.000 0.249 89 I C 1.707 177.771 176.117 -0.088 0.000 1.102 89 I CA 1.847 63.151 61.300 0.006 0.000 1.365 89 I CB -0.802 37.263 38.000 0.109 0.000 1.051 89 I HN -0.126 nan 8.210 nan 0.000 0.420 90 L N 0.050 121.248 121.223 -0.042 0.000 2.509 90 L HA 0.066 4.410 4.340 0.006 0.000 0.222 90 L C 1.368 178.192 176.870 -0.076 0.000 1.123 90 L CA 0.375 55.160 54.840 -0.092 0.000 0.856 90 L CB -0.537 41.523 42.059 0.001 0.000 0.985 90 L HN 0.338 nan 8.230 nan 0.000 0.456 91 N N -0.589 118.083 118.700 -0.045 0.000 2.184 91 N HA -0.042 4.702 4.740 0.006 0.000 0.206 91 N C 1.320 176.804 175.510 -0.043 0.000 1.151 91 N CA 0.094 53.123 53.050 -0.035 0.000 0.878 91 N CB 0.791 39.274 38.487 -0.006 0.000 1.014 91 N HN 0.321 nan 8.380 nan 0.000 0.512 92 E N 1.178 121.343 120.200 -0.059 0.000 2.160 92 E HA -0.079 4.274 4.350 0.006 0.000 0.195 92 E C 1.054 177.618 176.600 -0.060 0.000 0.991 92 E CA 1.002 57.369 56.400 -0.056 0.000 0.810 92 E CB 0.282 29.943 29.700 -0.065 0.000 0.742 92 E HN 0.108 nan 8.360 nan 0.000 0.466 93 S N -0.855 114.798 115.700 -0.078 0.000 2.453 93 S HA 0.017 4.490 4.470 0.006 0.000 0.231 93 S C 1.465 176.033 174.600 -0.054 0.000 1.005 93 S CA 0.680 58.836 58.200 -0.073 0.000 0.949 93 S CB 0.191 63.334 63.200 -0.094 0.000 0.774 93 S HN 0.589 nan 8.310 nan 0.000 0.510 94 G N 1.701 110.473 108.800 -0.046 0.000 2.168 94 G HA2 -0.299 3.665 3.960 0.006 0.000 0.257 94 G HA3 -0.299 3.665 3.960 0.006 0.000 0.257 94 G C 0.014 174.896 174.900 -0.031 0.000 0.997 94 G CA 0.783 45.864 45.100 -0.032 0.000 0.708 94 G HN 0.866 nan 8.290 nan 0.000 0.520 95 K N -2.493 117.882 120.400 -0.042 0.000 2.556 95 K HA 0.815 5.138 4.320 0.006 0.000 0.274 95 K C -0.869 175.699 176.600 -0.053 0.000 0.966 95 K CA -0.480 55.783 56.287 -0.040 0.000 0.865 95 K CB 2.394 34.871 32.500 -0.039 0.000 1.444 95 K HN 1.030 nan 8.250 nan 0.000 0.433 96 V N 1.883 121.768 119.914 -0.049 0.000 2.407 96 V HA 0.332 4.455 4.120 0.006 0.000 0.291 96 V C 0.656 176.699 176.094 -0.086 0.000 1.018 96 V CA -0.528 61.734 62.300 -0.063 0.000 0.842 96 V CB 1.283 33.080 31.823 -0.043 0.000 0.996 96 V HN 0.783 nan 8.190 nan 0.000 0.426 97 V N 2.535 122.375 119.914 -0.124 0.000 2.795 97 V HA 0.008 4.131 4.120 0.006 0.000 0.243 97 V C 1.504 177.397 176.094 -0.334 0.000 1.069 97 V CA 1.460 63.646 62.300 -0.191 0.000 1.089 97 V CB 0.429 32.162 31.823 -0.150 0.000 0.756 97 V HN 0.947 nan 8.190 nan 0.000 0.471 98 T N -0.177 114.239 114.554 -0.229 0.000 2.919 98 T HA 0.179 4.533 4.350 0.006 0.000 0.302 98 T C -0.229 174.356 174.700 -0.190 0.000 1.031 98 T CA -0.098 61.866 62.100 -0.227 0.000 1.127 98 T CB 0.207 69.018 68.868 -0.095 0.000 0.952 98 T HN 0.526 nan 8.240 nan 0.000 0.540 99 H N 1.306 120.368 119.070 -0.014 0.000 2.481 99 H HA 0.465 5.023 4.556 0.003 0.000 0.339 99 H C 0.080 175.387 175.328 -0.035 0.000 1.131 99 H CA -1.114 54.923 56.048 -0.018 0.000 1.301 99 H CB 1.254 31.011 29.762 -0.010 0.000 1.476 99 H HN 0.468 nan 8.280 nan 0.000 0.529 100 V N 2.660 122.637 119.914 0.105 0.000 2.529 100 V HA 0.077 4.200 4.120 0.006 0.000 0.292 100 V C 0.690 176.781 176.094 -0.005 0.000 1.028 100 V CA -0.202 62.107 62.300 0.014 0.000 1.074 100 V CB 0.157 31.983 31.823 0.004 0.000 0.958 100 V HN 0.904 nan 8.190 nan 0.000 0.481 101 A N 4.724 127.495 122.820 -0.083 0.000 2.483 101 A HA 0.520 4.844 4.320 0.006 0.000 0.238 101 A C 1.528 179.082 177.584 -0.049 0.000 1.070 101 A CA 0.364 52.343 52.037 -0.097 0.000 0.770 101 A CB 0.315 19.115 19.000 -0.334 0.000 1.008 101 A HN 1.281 nan 8.150 nan 0.000 0.497 102 A N 1.941 124.757 122.820 -0.005 0.000 1.930 102 A HA 0.351 4.674 4.320 0.006 0.000 0.217 102 A C 1.586 179.187 177.584 0.029 0.000 1.175 102 A CA 2.021 54.063 52.037 0.008 0.000 0.627 102 A CB -0.773 18.236 19.000 0.015 0.000 0.815 102 A HN 1.388 nan 8.150 nan 0.000 0.443 103 K N 1.225 121.659 120.400 0.057 0.000 2.098 103 K HA 0.570 4.893 4.320 0.006 0.000 0.261 103 K C -2.713 173.924 176.600 0.062 0.000 0.987 103 K CA -2.079 54.264 56.287 0.092 0.000 0.916 103 K CB -0.444 32.153 32.500 0.161 0.000 1.039 103 K HN 0.317 nan 8.250 nan 0.000 0.455 104 P HA 0.146 nan 4.420 nan 0.000 0.270 104 P C 0.683 178.044 177.300 0.101 0.000 1.223 104 P CA 0.398 63.526 63.100 0.047 0.000 0.785 104 P CB 0.957 32.682 31.700 0.042 0.000 0.923 105 A N 2.453 125.362 122.820 0.149 0.000 1.927 105 A HA -0.274 4.049 4.320 0.006 0.000 0.220 105 A C 2.089 179.842 177.584 0.282 0.000 1.185 105 A CA 2.484 54.657 52.037 0.227 0.000 0.639 105 A CB -2.141 16.957 19.000 0.164 0.000 0.820 105 A HN 0.856 nan 8.150 nan 0.000 0.451 106 H N -2.994 116.141 119.070 0.109 0.000 2.389 106 H HA -0.079 4.480 4.556 0.006 0.000 0.299 106 H C 1.948 177.390 175.328 0.190 0.000 1.081 106 H CA 1.504 57.622 56.048 0.116 0.000 1.345 106 H CB -0.594 29.210 29.762 0.071 0.000 1.393 106 H HN 0.714 nan 8.280 nan 0.000 0.520 107 H N -0.634 118.174 119.070 -0.436 0.000 2.363 107 H HA -0.127 4.432 4.556 0.005 0.000 0.301 107 H C 2.205 177.507 175.328 -0.043 0.000 1.074 107 H CA 0.788 56.672 56.048 -0.274 0.000 1.354 107 H CB -0.050 29.525 29.762 -0.311 0.000 1.397 107 H HN 0.527 nan 8.280 nan 0.000 0.516 108 H N 0.886 120.008 119.070 0.086 0.000 2.319 108 H HA -0.153 4.407 4.556 0.008 0.000 0.299 108 H C 2.327 177.712 175.328 0.094 0.000 1.092 108 H CA 1.440 57.557 56.048 0.115 0.000 1.302 108 H CB -0.014 29.847 29.762 0.165 0.000 1.373 108 H HN 0.259 nan 8.280 nan 0.000 0.497 109 L N 1.325 122.525 121.223 -0.038 0.000 2.012 109 L HA -0.153 4.191 4.340 0.006 0.000 0.210 109 L C 2.449 179.163 176.870 -0.260 0.000 1.073 109 L CA 1.439 56.027 54.840 -0.420 0.000 0.748 109 L CB -0.975 40.870 42.059 -0.357 0.000 0.891 109 L HN 0.319 nan 8.230 nan 0.000 0.431 110 I N -0.583 119.925 120.570 -0.103 0.000 2.127 110 I HA -0.320 3.854 4.170 0.006 0.000 0.241 110 I C 2.562 178.631 176.117 -0.080 0.000 1.075 110 I CA 1.704 62.962 61.300 -0.071 0.000 1.334 110 I CB -0.543 37.438 38.000 -0.033 0.000 1.040 110 I HN 0.236 nan 8.210 nan 0.000 0.405 111 E N -0.020 120.136 120.200 -0.074 0.000 2.106 111 E HA -0.163 4.191 4.350 0.006 0.000 0.192 111 E C 2.193 178.755 176.600 -0.063 0.000 0.984 111 E CA 1.585 57.950 56.400 -0.058 0.000 0.806 111 E CB -0.757 28.926 29.700 -0.029 0.000 0.750 111 E HN 0.614 nan 8.360 nan 0.000 0.458 112 T N 1.308 115.793 114.554 -0.114 0.000 2.674 112 T HA -0.060 4.293 4.350 0.006 0.000 0.265 112 T C 1.991 176.673 174.700 -0.029 0.000 1.039 112 T CA 1.143 63.200 62.100 -0.071 0.000 1.150 112 T CB -0.336 68.500 68.868 -0.053 0.000 0.864 112 T HN 0.150 nan 8.240 nan 0.000 0.427 113 L N 0.408 121.593 121.223 -0.064 0.000 2.017 113 L HA -0.052 4.292 4.340 0.006 0.000 0.208 113 L C 2.505 179.364 176.870 -0.018 0.000 1.073 113 L CA 1.383 56.203 54.840 -0.034 0.000 0.745 113 L CB -0.547 41.476 42.059 -0.061 0.000 0.894 113 L HN 0.294 nan 8.230 nan 0.000 0.432 114 L N -0.644 120.561 121.223 -0.030 0.000 2.217 114 L HA -0.188 4.156 4.340 0.006 0.000 0.211 114 L C 3.064 179.928 176.870 -0.011 0.000 1.107 114 L CA 1.191 56.019 54.840 -0.021 0.000 0.783 114 L CB -0.886 41.156 42.059 -0.028 0.000 0.919 114 L HN 0.369 nan 8.230 nan 0.000 0.442 115 Q N 0.309 120.104 119.800 -0.009 0.000 2.245 115 Q HA -0.049 4.295 4.340 0.006 0.000 0.201 115 Q C 1.400 177.407 176.000 0.010 0.000 0.955 115 Q CA 1.143 56.947 55.803 0.001 0.000 0.870 115 Q CB -0.931 27.809 28.738 0.003 0.000 0.945 115 Q HN 0.591 nan 8.270 nan 0.000 0.461 116 T N -2.914 111.650 114.554 0.016 0.000 2.794 116 T HA 0.501 4.855 4.350 0.006 0.000 0.296 116 T C 1.117 175.828 174.700 0.019 0.000 0.949 116 T CA 0.450 62.565 62.100 0.025 0.000 1.101 116 T CB 1.395 70.287 68.868 0.040 0.000 0.905 116 T HN 0.539 nan 8.240 nan 0.000 0.516 117 E N 2.675 122.885 120.200 0.018 0.000 2.051 117 E HA -0.004 4.350 4.350 0.006 0.000 0.192 117 E C 1.064 177.673 176.600 0.015 0.000 0.991 117 E CA 1.310 57.718 56.400 0.013 0.000 0.799 117 E CB -0.742 28.965 29.700 0.012 0.000 0.748 117 E HN 0.834 nan 8.360 nan 0.000 0.449 118 E N -0.013 120.198 120.200 0.019 0.000 2.369 118 E HA 0.384 4.738 4.350 0.006 0.000 0.255 118 E C -0.107 176.508 176.600 0.025 0.000 1.172 118 E CA -0.578 55.834 56.400 0.020 0.000 0.932 118 E CB 1.036 30.749 29.700 0.021 0.000 1.040 118 E HN 0.521 nan 8.360 nan 0.000 0.454 119 K N 0.589 121.004 120.400 0.025 0.000 2.414 119 K HA 0.171 4.494 4.320 0.006 0.000 0.272 119 K C 0.402 177.031 176.600 0.048 0.000 0.993 119 K CA 0.211 56.517 56.287 0.032 0.000 0.964 119 K CB 0.637 33.153 32.500 0.028 0.000 0.925 119 K HN 0.560 nan 8.250 nan 0.000 0.487 120 T N -0.069 114.523 114.554 0.063 0.000 2.856 120 T HA 0.228 4.581 4.350 0.006 0.000 0.283 120 T C -0.332 174.438 174.700 0.116 0.000 1.008 120 T CA -0.781 61.377 62.100 0.095 0.000 0.997 120 T CB 1.316 70.259 68.868 0.126 0.000 0.992 120 T HN 0.384 nan 8.240 nan 0.000 0.454 121 T N 5.127 119.761 114.554 0.133 0.000 2.794 121 T HA 0.391 4.744 4.350 0.006 0.000 0.296 121 T C 0.066 174.914 174.700 0.246 0.000 0.949 121 T CA -0.370 61.826 62.100 0.161 0.000 1.101 121 T CB 0.013 68.963 68.868 0.137 0.000 0.905 121 T HN 0.480 nan 8.240 nan 0.000 0.516 122 L N 4.328 125.720 121.223 0.283 0.000 2.276 122 L HA 0.509 4.853 4.340 0.006 0.000 0.286 122 L C -0.095 177.087 176.870 0.520 0.000 1.061 122 L CA -0.619 54.488 54.840 0.446 0.000 0.807 122 L CB 0.903 43.196 42.059 0.389 0.000 1.177 122 L HN 0.371 nan 8.230 nan 0.000 0.429 123 L N 4.300 125.900 121.223 0.628 0.000 2.342 123 L HA 0.516 4.860 4.340 0.006 0.000 0.276 123 L C -1.517 175.817 176.870 0.773 0.000 0.997 123 L CA -0.354 54.849 54.840 0.605 0.000 0.838 123 L CB 1.262 43.563 42.059 0.403 0.000 1.224 123 L HN 0.405 nan 8.230 nan 0.000 0.416 124 F N 2.108 122.363 119.950 0.509 0.000 2.449 124 F HA 0.335 4.866 4.527 0.007 0.000 0.342 124 F C 1.113 177.269 175.800 0.594 0.000 1.127 124 F CA -0.622 57.691 58.000 0.523 0.000 0.975 124 F CB 2.181 41.447 39.000 0.443 0.000 1.146 124 F HN 0.451 nan 8.300 nan 0.000 0.444 125 T N -1.272 113.619 114.554 0.561 0.000 3.044 125 T HA 0.463 4.816 4.350 0.006 0.000 0.260 125 T C 0.678 175.565 174.700 0.311 0.000 1.019 125 T CA 0.110 62.472 62.100 0.438 0.000 0.921 125 T CB -0.002 69.143 68.868 0.462 0.000 1.053 125 T HN 0.598 nan 8.240 nan 0.000 0.533 126 G N 1.586 110.570 108.800 0.307 0.000 2.971 126 G HA2 0.695 4.659 3.960 0.006 0.000 0.235 126 G HA3 0.695 4.659 3.960 0.006 0.000 0.235 126 G C -2.951 172.232 174.900 0.471 0.000 1.351 126 G CA -2.087 43.143 45.100 0.216 0.000 1.039 126 G HN 0.041 nan 8.290 nan 0.000 0.563 127 P HA 0.114 nan 4.420 nan 0.000 0.271 127 P C 0.463 177.989 177.300 0.377 0.000 1.233 127 P CA 0.017 63.373 63.100 0.425 0.000 0.795 127 P CB 0.659 32.503 31.700 0.240 0.000 0.936 128 L N 0.185 121.523 121.223 0.192 0.000 2.628 128 L HA 0.030 4.374 4.340 0.006 0.000 0.229 128 L C 2.159 179.067 176.870 0.065 0.000 1.137 128 L CA 0.503 55.314 54.840 -0.048 0.000 0.909 128 L CB -0.697 41.085 42.059 -0.462 0.000 1.137 128 L HN 0.469 nan 8.230 nan 0.000 0.470 129 T N -2.044 112.631 114.554 0.201 0.000 2.867 129 T HA -0.175 4.178 4.350 0.006 0.000 0.268 129 T C 1.434 176.221 174.700 0.145 0.000 1.057 129 T CA 1.431 63.633 62.100 0.170 0.000 1.136 129 T CB -0.033 68.981 68.868 0.243 0.000 0.874 129 T HN 0.238 nan 8.240 nan 0.000 0.466 130 D N 0.760 121.296 120.400 0.227 0.000 2.144 130 D HA -0.035 4.608 4.640 0.006 0.000 0.199 130 D C 1.977 178.427 176.300 0.250 0.000 0.984 130 D CA 0.794 54.940 54.000 0.244 0.000 0.834 130 D CB -0.299 40.681 40.800 0.300 0.000 0.955 130 D HN 0.380 nan 8.370 nan 0.000 0.465 131 L N 0.884 122.234 121.223 0.212 0.000 2.072 131 L HA 0.049 4.392 4.340 0.006 0.000 0.205 131 L C 2.160 179.028 176.870 -0.005 0.000 1.079 131 L CA 1.510 56.354 54.840 0.007 0.000 0.752 131 L CB -0.779 41.029 42.059 -0.418 0.000 0.906 131 L HN -0.056 nan 8.230 nan 0.000 0.436 132 A N -0.155 122.656 122.820 -0.016 0.000 1.892 132 A HA -0.316 4.007 4.320 0.006 0.000 0.218 132 A C 2.528 180.158 177.584 0.077 0.000 1.188 132 A CA 2.222 54.264 52.037 0.009 0.000 0.631 132 A CB -0.694 18.297 19.000 -0.014 0.000 0.822 132 A HN 0.504 nan 8.150 nan 0.000 0.447 133 R N -0.628 119.920 120.500 0.080 0.000 2.066 133 R HA -0.025 4.319 4.340 0.006 0.000 0.232 133 R C 2.367 178.813 176.300 0.243 0.000 1.131 133 R CA 1.497 57.669 56.100 0.121 0.000 0.955 133 R CB -0.507 29.763 30.300 -0.049 0.000 0.851 133 R HN 0.448 nan 8.270 nan 0.000 0.432 134 A N 0.769 123.726 122.820 0.229 0.000 1.892 134 A HA -0.197 4.127 4.320 0.006 0.000 0.218 134 A C 2.161 179.819 177.584 0.123 0.000 1.188 134 A CA 1.649 53.804 52.037 0.197 0.000 0.631 134 A CB -0.731 18.346 19.000 0.128 0.000 0.822 134 A HN 0.358 nan 8.150 nan 0.000 0.447 135 L N -2.471 118.810 121.223 0.097 0.000 2.093 135 L HA -0.168 4.175 4.340 0.006 0.000 0.208 135 L C 2.579 179.503 176.870 0.091 0.000 1.085 135 L CA 1.723 56.604 54.840 0.067 0.000 0.755 135 L CB -0.632 41.456 42.059 0.049 0.000 0.904 135 L HN 0.618 nan 8.230 nan 0.000 0.435 136 Y N 0.983 121.303 120.300 0.033 0.000 2.181 136 Y HA -0.274 4.280 4.550 0.005 0.000 0.288 136 Y C 2.433 178.361 175.900 0.047 0.000 1.146 136 Y CA 1.854 59.973 58.100 0.032 0.000 1.164 136 Y CB 0.077 38.553 38.460 0.026 0.000 0.982 136 Y HN 0.187 nan 8.280 nan 0.000 0.515 137 E N -0.211 119.948 120.200 -0.068 0.000 2.122 137 E HA 0.110 4.463 4.350 0.006 0.000 0.190 137 E C 0.348 176.887 176.600 -0.102 0.000 0.977 137 E CA 0.589 56.919 56.400 -0.116 0.000 0.820 137 E CB 0.144 29.914 29.700 0.118 0.000 0.770 137 E HN 0.329 nan 8.360 nan 0.000 0.462 138 A N 1.470 124.264 122.820 -0.043 0.000 3.216 138 A HA 0.249 4.573 4.320 0.006 0.000 0.321 138 A C -2.171 175.395 177.584 -0.031 0.000 1.042 138 A CA -1.039 50.972 52.037 -0.043 0.000 0.838 138 A CB 0.375 19.358 19.000 -0.028 0.000 1.136 138 A HN -0.077 nan 8.150 nan 0.000 0.483 139 P HA -0.150 nan 4.420 nan 0.000 0.225 139 P C 1.483 178.771 177.300 -0.020 0.000 1.148 139 P CA 0.518 63.604 63.100 -0.024 0.000 0.779 139 P CB 0.091 31.775 31.700 -0.027 0.000 0.780 140 I N -0.631 119.923 120.570 -0.026 0.000 2.381 140 I HA -0.266 3.907 4.170 0.006 0.000 0.255 140 I C 1.955 178.061 176.117 -0.017 0.000 1.140 140 I CA 1.162 62.449 61.300 -0.021 0.000 1.404 140 I CB -0.237 37.748 38.000 -0.025 0.000 1.075 140 I HN -0.172 nan 8.210 nan 0.000 0.433 141 I N 1.315 121.874 120.570 -0.019 0.000 2.423 141 I HA -0.319 3.854 4.170 0.006 0.000 0.254 141 I C 2.168 178.277 176.117 -0.013 0.000 1.151 141 I CA 1.487 62.776 61.300 -0.018 0.000 1.421 141 I CB -0.330 37.657 38.000 -0.021 0.000 1.079 141 I HN 0.274 nan 8.210 nan 0.000 0.431 142 E N 0.223 120.416 120.200 -0.011 0.000 2.147 142 E HA -0.283 4.070 4.350 0.006 0.000 0.199 142 E C 1.680 178.278 176.600 -0.003 0.000 1.005 142 E CA 1.453 57.848 56.400 -0.007 0.000 0.810 142 E CB -0.289 29.407 29.700 -0.007 0.000 0.736 142 E HN 0.553 nan 8.360 nan 0.000 0.460 143 N N 0.452 119.149 118.700 -0.004 0.000 2.364 143 N HA -0.104 4.640 4.740 0.006 0.000 0.183 143 N C 1.103 176.615 175.510 0.003 0.000 1.022 143 N CA 0.891 53.940 53.050 -0.001 0.000 0.883 143 N CB 0.108 38.593 38.487 -0.004 0.000 0.965 143 N HN 0.048 nan 8.380 nan 0.000 0.438 144 K N 0.238 120.639 120.400 0.002 0.000 2.358 144 K HA 0.272 4.595 4.320 0.006 0.000 0.197 144 K C 0.129 176.740 176.600 0.019 0.000 1.025 144 K CA -0.169 56.123 56.287 0.009 0.000 1.104 144 K CB 0.769 33.270 32.500 0.002 0.000 0.855 144 K HN 0.180 nan 8.250 nan 0.000 0.531 145 I N 1.747 122.328 120.570 0.018 0.000 2.297 145 I HA 0.083 4.256 4.170 0.006 0.000 0.291 145 I C 1.507 177.646 176.117 0.037 0.000 1.033 145 I CA -0.249 61.071 61.300 0.032 0.000 1.253 145 I CB 1.379 39.390 38.000 0.020 0.000 1.396 145 I HN -0.088 nan 8.210 nan 0.000 0.476 146 K N 7.135 127.565 120.400 0.050 0.000 2.001 146 K HA 0.003 4.326 4.320 0.006 0.000 0.208 146 K C 0.412 177.044 176.600 0.054 0.000 1.048 146 K CA 1.318 57.633 56.287 0.047 0.000 0.932 146 K CB 0.314 32.845 32.500 0.051 0.000 0.715 146 K HN 0.713 nan 8.250 nan 0.000 0.437 147 R N -1.456 119.090 120.500 0.077 0.000 2.741 147 R HA 0.256 4.600 4.340 0.006 0.000 0.276 147 R C -1.749 174.624 176.300 0.123 0.000 1.028 147 R CA -0.945 55.209 56.100 0.091 0.000 0.865 147 R CB 0.253 30.615 30.300 0.104 0.000 1.268 147 R HN 0.050 nan 8.270 nan 0.000 0.475 148 L N 2.216 123.512 121.223 0.122 0.000 2.296 148 L HA 0.557 4.901 4.340 0.006 0.000 0.286 148 L C -1.101 175.918 176.870 0.249 0.000 1.023 148 L CA -1.050 53.886 54.840 0.159 0.000 0.812 148 L CB 1.842 43.930 42.059 0.049 0.000 1.223 148 L HN 0.485 nan 8.230 nan 0.000 0.421 149 V N 4.539 124.654 119.914 0.336 0.000 2.370 149 V HA 0.353 4.476 4.120 0.006 0.000 0.283 149 V C -0.940 175.460 176.094 0.509 0.000 1.023 149 V CA -0.490 62.045 62.300 0.391 0.000 0.857 149 V CB 1.403 33.464 31.823 0.397 0.000 0.985 149 V HN 0.745 nan 8.190 nan 0.000 0.443 150 W N 6.837 128.287 121.300 0.250 0.000 2.839 150 W HA 0.609 5.272 4.660 0.005 0.000 0.334 150 W C -0.659 176.004 176.519 0.240 0.000 1.064 150 W CA -1.373 56.139 57.345 0.279 0.000 1.236 150 W CB 2.022 31.637 29.460 0.259 0.000 1.405 150 W HN 0.431 nan 8.180 nan 0.000 0.478 151 M N 6.123 125.641 119.600 -0.137 0.000 2.193 151 M HA 0.468 4.952 4.480 0.006 0.000 0.342 151 M C -0.164 175.450 176.300 -1.143 0.000 1.413 151 M CA 0.491 55.567 55.300 -0.373 0.000 1.191 151 M CB -0.779 31.795 32.600 -0.044 0.000 1.633 151 M HN 0.743 nan 8.290 nan 0.000 0.458 152 G N 2.289 110.386 108.800 -1.171 0.000 2.489 152 G HA2 0.579 4.542 3.960 0.006 0.000 0.291 152 G HA3 0.579 4.542 3.960 0.006 0.000 0.291 152 G C -0.679 173.787 174.900 -0.723 0.000 1.487 152 G CA 0.185 44.421 45.100 -1.440 0.000 0.795 152 G HN 1.081 nan 8.290 nan 0.000 0.513 153 G N -1.458 107.049 108.800 -0.489 0.000 2.781 153 G HA2 0.486 4.449 3.960 0.006 0.000 0.683 153 G HA3 0.486 4.449 3.960 0.006 0.000 0.683 153 G C -0.174 174.492 174.900 -0.390 0.000 1.390 153 G CA 0.583 45.461 45.100 -0.371 0.000 0.850 153 G HN 2.260 nan 8.290 nan 0.000 0.557 154 T N -1.238 113.002 114.554 -0.524 0.000 2.957 154 T HA 0.619 4.972 4.350 0.006 0.000 0.336 154 T C -0.301 174.009 174.700 -0.649 0.000 1.462 154 T CA -0.028 61.810 62.100 -0.437 0.000 1.073 154 T CB 0.903 69.625 68.868 -0.244 0.000 1.319 154 T HN 1.005 nan 8.240 nan 0.000 0.485 155 F N 1.273 121.197 119.950 -0.042 0.000 2.688 155 F HA 0.457 4.988 4.527 0.006 0.000 0.310 155 F C 1.334 177.110 175.800 -0.040 0.000 1.098 155 F CA -0.789 57.189 58.000 -0.038 0.000 1.228 155 F CB 0.465 39.450 39.000 -0.024 0.000 1.042 155 F HN 0.143 nan 8.300 nan 0.000 0.557 156 R N 0.195 120.725 120.500 0.050 0.000 2.707 156 R HA 0.124 4.468 4.340 0.006 0.000 0.270 156 R C 1.742 178.033 176.300 -0.014 0.000 1.083 156 R CA 0.693 56.804 56.100 0.019 0.000 1.182 156 R CB 0.306 30.607 30.300 0.001 0.000 1.084 156 R HN 0.174 nan 8.270 nan 0.000 0.528 157 T N -1.925 112.625 114.554 -0.008 0.000 2.929 157 T HA 0.016 4.370 4.350 0.006 0.000 0.271 157 T C 0.685 175.362 174.700 -0.039 0.000 1.085 157 T CA 0.772 62.858 62.100 -0.022 0.000 1.125 157 T CB 0.120 68.982 68.868 -0.010 0.000 0.874 157 T HN 0.579 nan 8.240 nan 0.000 0.494 158 A N -0.230 122.573 122.820 -0.027 0.000 2.475 158 A HA 0.824 5.148 4.320 0.006 0.000 0.301 158 A C 0.285 177.845 177.584 -0.041 0.000 1.059 158 A CA -0.488 51.537 52.037 -0.021 0.000 0.710 158 A CB 1.601 20.631 19.000 0.051 0.000 1.288 158 A HN 0.423 nan 8.150 nan 0.000 0.408 159 G N -0.120 108.621 108.800 -0.098 0.000 2.890 159 G HA2 0.463 4.427 3.960 0.006 0.000 0.189 159 G HA3 0.463 4.427 3.960 0.006 0.000 0.189 159 G C 0.139 174.954 174.900 -0.143 0.000 1.342 159 G CA 0.235 45.239 45.100 -0.159 0.000 1.026 159 G HN 0.948 nan 8.290 nan 0.000 0.579 160 N N -1.201 117.376 118.700 -0.206 0.000 2.187 160 N HA 0.080 4.824 4.740 0.006 0.000 0.212 160 N C -0.347 175.067 175.510 -0.161 0.000 1.152 160 N CA -0.165 52.875 53.050 -0.017 0.000 0.872 160 N CB 0.776 39.333 38.487 0.117 0.000 1.025 160 N HN 0.141 nan 8.380 nan 0.000 0.514 161 V N 1.821 121.306 119.914 -0.715 0.000 2.385 161 V HA 0.205 4.328 4.120 0.006 0.000 0.269 161 V C -0.733 174.772 176.094 -0.981 0.000 1.043 161 V CA -0.420 61.258 62.300 -1.037 0.000 0.906 161 V CB -0.010 30.786 31.823 -1.712 0.000 0.995 161 V HN 0.303 nan 8.190 nan 0.000 0.467 162 H N 3.250 122.238 119.070 -0.136 0.000 2.541 162 H HA 0.567 5.127 4.556 0.006 0.000 0.246 162 H C -0.499 174.803 175.328 -0.043 0.000 1.341 162 H CA -0.388 55.625 56.048 -0.060 0.000 1.469 162 H CB 0.677 30.450 29.762 0.019 0.000 1.472 162 H HN 0.539 nan 8.280 nan 0.000 0.503 163 E N 1.723 121.890 120.200 -0.053 0.000 2.367 163 E HA 0.317 4.671 4.350 0.006 0.000 0.273 163 E C -2.587 174.029 176.600 0.025 0.000 0.903 163 E CA -2.363 54.031 56.400 -0.010 0.000 0.764 163 E CB 1.825 31.489 29.700 -0.059 0.000 1.252 163 E HN 0.269 nan 8.360 nan 0.000 0.446 164 P HA 0.060 nan 4.420 nan 0.000 0.268 164 P C -0.284 177.062 177.300 0.076 0.000 1.208 164 P CA 0.419 63.550 63.100 0.051 0.000 0.777 164 P CB 0.390 32.117 31.700 0.045 0.000 0.875 165 E N -2.566 117.668 120.200 0.057 0.000 3.799 165 E HA -0.288 4.066 4.350 0.006 0.000 0.320 165 E C 0.316 176.983 176.600 0.111 0.000 0.760 165 E CA 0.900 57.341 56.400 0.069 0.000 1.153 165 E CB -1.463 28.282 29.700 0.076 0.000 1.589 165 E HN 0.661 nan 8.360 nan 0.000 0.448 166 H N 0.398 119.435 119.070 -0.056 0.000 2.569 166 H HA 0.138 4.697 4.556 0.006 0.000 0.357 166 H C 0.486 175.728 175.328 -0.145 0.000 1.153 166 H CA -0.025 55.941 56.048 -0.137 0.000 1.193 166 H CB 1.337 30.865 29.762 -0.390 0.000 1.602 166 H HN 0.080 nan 8.280 nan 0.000 0.523 167 D N 2.028 121.977 120.400 -0.750 0.000 2.340 167 D HA 0.069 4.713 4.640 0.006 0.000 0.220 167 D C 1.239 177.250 176.300 -0.482 0.000 1.039 167 D CA 0.533 54.243 54.000 -0.482 0.000 0.866 167 D CB 0.033 40.632 40.800 -0.336 0.000 0.913 167 D HN 0.879 nan 8.370 nan 0.000 0.523 168 G N 0.108 108.485 108.800 -0.704 0.000 2.149 168 G HA2 -0.280 3.683 3.960 0.006 0.000 0.235 168 G HA3 -0.280 3.683 3.960 0.006 0.000 0.235 168 G C 0.797 175.536 174.900 -0.267 0.000 1.018 168 G CA 0.765 45.667 45.100 -0.330 0.000 0.728 168 G HN 0.631 nan 8.290 nan 0.000 0.508 169 T N -3.752 110.613 114.554 -0.315 0.000 3.003 169 T HA 0.716 5.070 4.350 0.006 0.000 0.261 169 T C 1.067 175.671 174.700 -0.160 0.000 1.003 169 T CA 1.288 63.269 62.100 -0.198 0.000 0.917 169 T CB 0.907 69.652 68.868 -0.205 0.000 1.084 169 T HN 1.608 nan 8.240 nan 0.000 0.522 170 A N 1.126 123.902 122.820 -0.074 0.000 2.281 170 A HA 0.718 5.042 4.320 0.006 0.000 0.329 170 A C -0.065 177.313 177.584 -0.343 0.000 1.122 170 A CA -0.737 51.178 52.037 -0.202 0.000 0.850 170 A CB 1.112 19.982 19.000 -0.216 0.000 1.207 170 A HN 0.262 nan 8.150 nan 0.000 0.495 171 E N 0.216 120.236 120.200 -0.300 0.000 2.222 171 E HA 0.145 4.499 4.350 0.006 0.000 0.272 171 E C -0.054 176.425 176.600 -0.201 0.000 0.982 171 E CA -0.639 55.596 56.400 -0.275 0.000 0.842 171 E CB 0.864 30.400 29.700 -0.273 0.000 1.144 171 E HN 0.717 nan 8.360 nan 0.000 0.397 172 W N 2.911 124.131 121.300 -0.134 0.000 2.355 172 W HA -0.176 4.488 4.660 0.006 0.000 0.309 172 W C 1.843 178.405 176.519 0.071 0.000 1.206 172 W CA 1.059 58.360 57.345 -0.072 0.000 1.284 172 W CB -0.005 29.440 29.460 -0.024 0.000 1.145 172 W HN 0.562 nan 8.180 nan 0.000 0.502 173 N N -0.491 118.459 118.700 0.416 0.000 2.149 173 N HA -0.185 4.559 4.740 0.006 0.000 0.188 173 N C 1.784 177.618 175.510 0.539 0.000 1.019 173 N CA 1.718 55.067 53.050 0.499 0.000 0.857 173 N CB -1.057 37.658 38.487 0.381 0.000 0.997 173 N HN 0.048 nan 8.380 nan 0.000 0.426 174 S N -0.006 115.919 115.700 0.375 0.000 2.345 174 S HA -0.068 4.406 4.470 0.006 0.000 0.220 174 S C 1.786 176.489 174.600 0.172 0.000 1.031 174 S CA 0.483 58.872 58.200 0.314 0.000 0.996 174 S CB -0.467 62.820 63.200 0.145 0.000 0.882 174 S HN 0.289 nan 8.310 nan 0.000 0.445 175 F N 0.870 120.747 119.950 -0.123 0.000 2.154 175 F HA -0.103 4.428 4.527 0.006 0.000 0.301 175 F C 1.791 177.517 175.800 -0.124 0.000 1.087 175 F CA 1.669 59.482 58.000 -0.312 0.000 1.274 175 F CB -0.745 37.794 39.000 -0.768 0.000 1.009 175 F HN 0.457 nan 8.300 nan 0.000 0.485 176 W N 0.906 122.134 121.300 -0.120 0.000 2.342 176 W HA -0.189 4.474 4.660 0.005 0.000 0.297 176 W C 0.350 176.783 176.519 -0.143 0.000 1.213 176 W CA 2.033 59.326 57.345 -0.086 0.000 1.251 176 W CB 0.026 29.609 29.460 0.205 0.000 1.136 176 W HN 0.008 nan 8.180 nan 0.000 0.526 177 D N -2.724 117.756 120.400 0.133 0.000 2.445 177 D HA 0.140 4.783 4.640 0.006 0.000 0.236 177 D C -2.147 174.139 176.300 -0.023 0.000 1.315 177 D CA -1.490 52.499 54.000 -0.018 0.000 0.924 177 D CB 0.861 41.739 40.800 0.129 0.000 1.447 177 D HN -0.202 nan 8.370 nan 0.000 0.532 178 P HA -0.057 nan 4.420 nan 0.000 0.218 178 P C 0.985 178.220 177.300 -0.109 0.000 1.149 178 P CA 0.930 63.971 63.100 -0.099 0.000 0.817 178 P CB 0.550 32.186 31.700 -0.107 0.000 0.785 179 E N -0.211 119.924 120.200 -0.108 0.000 2.106 179 E HA -0.116 4.238 4.350 0.006 0.000 0.192 179 E C 2.123 178.671 176.600 -0.086 0.000 0.984 179 E CA 1.116 57.456 56.400 -0.099 0.000 0.806 179 E CB -0.561 29.073 29.700 -0.111 0.000 0.750 179 E HN 0.152 nan 8.360 nan 0.000 0.458 180 A N 0.938 123.714 122.820 -0.073 0.000 1.933 180 A HA -0.145 4.178 4.320 0.006 0.000 0.218 180 A C 2.474 179.993 177.584 -0.109 0.000 1.175 180 A CA 1.133 53.131 52.037 -0.064 0.000 0.628 180 A CB -0.560 18.430 19.000 -0.017 0.000 0.814 180 A HN 0.114 nan 8.150 nan 0.000 0.444 181 V N -0.162 119.657 119.914 -0.158 0.000 2.307 181 V HA -0.222 3.901 4.120 0.006 0.000 0.245 181 V C 3.053 179.036 176.094 -0.185 0.000 1.045 181 V CA 1.811 63.943 62.300 -0.280 0.000 1.024 181 V CB -1.370 30.217 31.823 -0.393 0.000 0.651 181 V HN 0.609 nan 8.190 nan 0.000 0.449 182 A N -0.079 122.646 122.820 -0.158 0.000 1.873 182 A HA -0.262 4.062 4.320 0.006 0.000 0.218 182 A C 2.417 180.035 177.584 0.057 0.000 1.193 182 A CA 1.945 53.949 52.037 -0.055 0.000 0.629 182 A CB -0.592 18.372 19.000 -0.060 0.000 0.826 182 A HN 0.389 nan 8.150 nan 0.000 0.447 183 R N -0.610 119.901 120.500 0.019 0.000 2.083 183 R HA -0.124 4.220 4.340 0.006 0.000 0.237 183 R C 2.161 178.501 176.300 0.066 0.000 1.137 183 R CA 1.690 57.813 56.100 0.040 0.000 0.951 183 R CB -0.893 29.413 30.300 0.010 0.000 0.851 183 R HN 0.441 nan 8.270 nan 0.000 0.434 184 V N -0.459 119.490 119.914 0.059 0.000 2.343 184 V HA -0.247 3.877 4.120 0.006 0.000 0.247 184 V C 2.159 178.358 176.094 0.175 0.000 1.051 184 V CA 1.398 63.733 62.300 0.058 0.000 1.036 184 V CB -0.556 31.249 31.823 -0.031 0.000 0.654 184 V HN 0.479 nan 8.190 nan 0.000 0.451 185 W N 1.162 122.417 121.300 -0.075 0.000 2.374 185 W HA -0.191 4.472 4.660 0.005 0.000 0.288 185 W C 2.484 178.995 176.519 -0.012 0.000 1.218 185 W CA 1.536 58.865 57.345 -0.027 0.000 1.245 185 W CB 0.089 29.550 29.460 0.001 0.000 1.126 185 W HN 0.567 nan 8.180 nan 0.000 0.545 186 E N 0.106 120.420 120.200 0.190 0.000 2.371 186 E HA 0.116 4.470 4.350 0.006 0.000 0.194 186 E C 1.072 177.703 176.600 0.052 0.000 1.012 186 E CA 0.330 56.793 56.400 0.105 0.000 0.860 186 E CB -0.350 29.404 29.700 0.090 0.000 0.811 186 E HN -0.067 nan 8.360 nan 0.000 0.502 187 A N 2.050 124.893 122.820 0.038 0.000 2.466 187 A HA 0.017 4.340 4.320 0.006 0.000 0.238 187 A C 0.179 177.756 177.584 -0.012 0.000 1.074 187 A CA -0.226 51.817 52.037 0.009 0.000 0.774 187 A CB 0.072 19.070 19.000 -0.004 0.000 1.015 187 A HN 0.208 nan 8.150 nan 0.000 0.498 188 N N 0.885 119.580 118.700 -0.008 0.000 2.895 188 N HA 0.344 5.088 4.740 0.006 0.000 0.277 188 N C -1.028 174.472 175.510 -0.016 0.000 1.185 188 N CA 0.350 53.393 53.050 -0.012 0.000 1.106 188 N CB -0.882 37.602 38.487 -0.004 0.000 1.422 188 N HN 0.511 nan 8.380 nan 0.000 0.521 189 I N 0.549 121.100 120.570 -0.031 0.000 2.802 189 I HA 0.208 4.381 4.170 0.006 0.000 0.298 189 I C -0.372 175.728 176.117 -0.028 0.000 1.176 189 I CA -0.977 60.309 61.300 -0.024 0.000 1.025 189 I CB 2.037 40.016 38.000 -0.036 0.000 1.243 189 I HN 0.046 nan 8.210 nan 0.000 0.424 190 E N 5.544 125.753 120.200 0.016 0.000 2.338 190 E HA 0.437 4.790 4.350 0.006 0.000 0.272 190 E C -0.800 175.842 176.600 0.069 0.000 1.029 190 E CA 0.017 56.457 56.400 0.068 0.000 0.872 190 E CB 1.204 30.971 29.700 0.113 0.000 1.015 190 E HN 0.331 nan 8.360 nan 0.000 0.417 191 I N 2.937 123.548 120.570 0.068 0.000 2.439 191 I HA 0.174 4.348 4.170 0.006 0.000 0.285 191 I C -0.461 175.762 176.117 0.177 0.000 1.021 191 I CA -0.864 60.463 61.300 0.045 0.000 1.091 191 I CB 1.598 39.476 38.000 -0.202 0.000 1.242 191 I HN 0.091 nan 8.210 nan 0.000 0.439 192 D N 7.576 128.122 120.400 0.243 0.000 2.249 192 D HA 0.433 5.077 4.640 0.006 0.000 0.246 192 D C -0.374 176.050 176.300 0.206 0.000 1.114 192 D CA -0.073 54.074 54.000 0.243 0.000 0.854 192 D CB 2.504 43.493 40.800 0.315 0.000 1.132 192 D HN 0.312 nan 8.370 nan 0.000 0.461 193 L N 3.041 124.353 121.223 0.149 0.000 2.305 193 L HA 0.348 4.692 4.340 0.006 0.000 0.284 193 L C -0.537 176.352 176.870 0.032 0.000 1.013 193 L CA -0.937 54.001 54.840 0.163 0.000 0.819 193 L CB 1.280 43.484 42.059 0.242 0.000 1.227 193 L HN 0.182 nan 8.230 nan 0.000 0.417 194 I N 3.296 123.863 120.570 -0.006 0.000 2.287 194 I HA 0.110 4.283 4.170 0.006 0.000 0.290 194 I C 0.968 177.063 176.117 -0.038 0.000 1.069 194 I CA 0.045 61.327 61.300 -0.029 0.000 1.237 194 I CB 1.202 39.199 38.000 -0.005 0.000 1.418 194 I HN 0.525 nan 8.210 nan 0.000 0.481 195 T N 2.603 117.159 114.554 0.005 0.000 2.816 195 T HA 0.361 4.714 4.350 0.006 0.000 0.282 195 T C 1.546 176.246 174.700 0.001 0.000 0.993 195 T CA -0.635 61.441 62.100 -0.039 0.000 0.994 195 T CB 0.743 69.639 68.868 0.047 0.000 1.025 195 T HN 0.398 nan 8.240 nan 0.000 0.529 196 L N 0.308 121.469 121.223 -0.104 0.000 2.051 196 L HA -0.187 4.156 4.340 0.006 0.000 0.214 196 L C 2.838 179.803 176.870 0.159 0.000 1.076 196 L CA 1.831 56.673 54.840 0.003 0.000 0.758 196 L CB -0.785 41.195 42.059 -0.132 0.000 0.890 196 L HN 0.723 nan 8.230 nan 0.000 0.433 197 E N -0.507 119.729 120.200 0.058 0.000 2.152 197 E HA -0.118 4.235 4.350 0.006 0.000 0.192 197 E C 2.238 178.864 176.600 0.044 0.000 0.983 197 E CA 0.940 57.361 56.400 0.036 0.000 0.818 197 E CB -0.220 29.514 29.700 0.057 0.000 0.758 197 E HN 0.243 nan 8.360 nan 0.000 0.467 198 S N -0.121 115.623 115.700 0.073 0.000 2.420 198 S HA -0.180 4.293 4.470 0.006 0.000 0.237 198 S C 1.870 176.467 174.600 -0.006 0.000 1.023 198 S CA 1.593 59.823 58.200 0.051 0.000 0.991 198 S CB -0.338 62.882 63.200 0.034 0.000 0.792 198 S HN 0.302 nan 8.310 nan 0.000 0.488 199 T N 1.457 116.000 114.554 -0.019 0.000 3.122 199 T HA 0.138 4.492 4.350 0.006 0.000 0.250 199 T C 1.367 176.047 174.700 -0.034 0.000 1.067 199 T CA -0.134 61.904 62.100 -0.103 0.000 0.966 199 T CB -0.344 68.379 68.868 -0.242 0.000 1.002 199 T HN 0.211 nan 8.240 nan 0.000 0.542 200 N N 1.756 120.437 118.700 -0.032 0.000 2.137 200 N HA -0.084 4.659 4.740 0.006 0.000 0.190 200 N C 1.642 177.246 175.510 0.157 0.000 1.017 200 N CA 1.285 54.351 53.050 0.027 0.000 0.859 200 N CB -0.105 38.398 38.487 0.027 0.000 1.002 200 N HN 0.569 nan 8.380 nan 0.000 0.428 201 Q N -0.101 119.765 119.800 0.111 0.000 2.403 201 Q HA 0.074 4.418 4.340 0.006 0.000 0.203 201 Q C 0.035 176.178 176.000 0.238 0.000 0.932 201 Q CA 0.172 56.056 55.803 0.135 0.000 0.945 201 Q CB 0.587 29.382 28.738 0.095 0.000 1.045 201 Q HN 0.238 nan 8.270 nan 0.000 0.511 202 V N -2.060 117.997 119.914 0.237 0.000 2.468 202 V HA 0.396 4.520 4.120 0.006 0.000 0.256 202 V C -2.853 173.452 176.094 0.352 0.000 0.998 202 V CA -2.289 60.236 62.300 0.375 0.000 1.114 202 V CB 0.203 31.985 31.823 -0.067 0.000 1.378 202 V HN -0.105 nan 8.190 nan 0.000 0.573 203 P HA 0.165 nan 4.420 nan 0.000 0.271 203 P C 0.047 177.328 177.300 -0.032 0.000 1.220 203 P CA 0.046 62.999 63.100 -0.245 0.000 0.768 203 P CB 1.442 32.920 31.700 -0.370 0.000 0.848 204 L N 3.116 124.284 121.223 -0.091 0.000 2.418 204 L HA 0.152 4.495 4.340 0.006 0.000 0.274 204 L C 0.451 177.173 176.870 -0.246 0.000 1.135 204 L CA 0.729 55.485 54.840 -0.140 0.000 0.870 204 L CB 0.374 42.353 42.059 -0.133 0.000 1.154 204 L HN 0.418 nan 8.230 nan 0.000 0.462 205 T N 4.005 118.360 114.554 -0.332 0.000 2.932 205 T HA 0.375 4.728 4.350 0.006 0.000 0.289 205 T C 1.360 175.890 174.700 -0.283 0.000 1.039 205 T CA -0.579 61.353 62.100 -0.280 0.000 1.024 205 T CB 1.465 70.166 68.868 -0.279 0.000 1.090 205 T HN 0.509 nan 8.240 nan 0.000 0.496 206 I N 1.612 122.060 120.570 -0.205 0.000 2.163 206 I HA -0.116 4.057 4.170 0.006 0.000 0.243 206 I C 2.839 178.834 176.117 -0.203 0.000 1.085 206 I CA 2.280 63.475 61.300 -0.175 0.000 1.347 206 I CB -0.508 37.422 38.000 -0.118 0.000 1.044 206 I HN 0.936 nan 8.210 nan 0.000 0.408 207 D N 0.911 121.185 120.400 -0.211 0.000 2.190 207 D HA -0.173 4.470 4.640 0.006 0.000 0.200 207 D C 2.000 178.107 176.300 -0.321 0.000 0.992 207 D CA 1.626 55.495 54.000 -0.220 0.000 0.854 207 D CB -0.654 40.030 40.800 -0.194 0.000 0.936 207 D HN 0.417 nan 8.370 nan 0.000 0.462 208 I N -0.834 119.455 120.570 -0.468 0.000 2.400 208 I HA -0.036 4.138 4.170 0.006 0.000 0.248 208 I C 2.893 178.540 176.117 -0.784 0.000 1.109 208 I CA 0.499 61.337 61.300 -0.770 0.000 1.425 208 I CB -0.097 37.245 38.000 -1.096 0.000 1.094 208 I HN 0.067 nan 8.210 nan 0.000 0.425 209 R N 0.880 121.082 120.500 -0.498 0.000 2.083 209 R HA -0.194 4.150 4.340 0.006 0.000 0.237 209 R C 2.125 178.371 176.300 -0.089 0.000 1.137 209 R CA 1.625 57.603 56.100 -0.202 0.000 0.951 209 R CB -0.329 29.895 30.300 -0.127 0.000 0.851 209 R HN 0.419 nan 8.270 nan 0.000 0.434 210 E N -0.031 120.089 120.200 -0.132 0.000 2.110 210 E HA -0.232 4.121 4.350 0.006 0.000 0.193 210 E C 2.569 179.141 176.600 -0.048 0.000 0.988 210 E CA 1.452 57.810 56.400 -0.070 0.000 0.804 210 E CB -0.095 29.556 29.700 -0.082 0.000 0.745 210 E HN 0.504 nan 8.360 nan 0.000 0.458 211 Q N 0.480 120.208 119.800 -0.121 0.000 2.167 211 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 211 Q C 1.644 177.681 176.000 0.062 0.000 0.970 211 Q CA 1.307 57.061 55.803 -0.081 0.000 0.855 211 Q CB -1.064 27.563 28.738 -0.184 0.000 0.911 211 Q HN 0.370 nan 8.270 nan 0.000 0.438 212 W N 0.369 121.638 121.300 -0.053 0.000 2.358 212 W HA 0.110 4.774 4.660 0.007 0.000 0.303 212 W C 2.661 179.176 176.519 -0.005 0.000 1.208 212 W CA 0.956 58.285 57.345 -0.027 0.000 1.274 212 W CB -1.026 28.414 29.460 -0.032 0.000 1.138 212 W HN 0.540 nan 8.180 nan 0.000 0.515 213 A N 0.930 123.874 122.820 0.206 0.000 1.908 213 A HA -0.217 4.107 4.320 0.006 0.000 0.218 213 A C 2.181 179.820 177.584 0.092 0.000 1.181 213 A CA 3.378 55.484 52.037 0.116 0.000 0.627 213 A CB -1.133 17.907 19.000 0.067 0.000 0.818 213 A HN 0.237 nan 8.150 nan 0.000 0.445 214 K N 0.185 120.635 120.400 0.083 0.000 2.211 214 K HA -0.130 4.193 4.320 0.006 0.000 0.204 214 K C 1.288 177.947 176.600 0.099 0.000 1.047 214 K CA 1.773 58.102 56.287 0.070 0.000 0.935 214 K CB -0.690 31.840 32.500 0.050 0.000 0.728 214 K HN 0.765 nan 8.250 nan 0.000 0.452 215 E N -0.762 119.526 120.200 0.146 0.000 2.496 215 E HA 0.138 4.491 4.350 0.006 0.000 0.202 215 E C 1.293 178.018 176.600 0.209 0.000 1.021 215 E CA -0.420 56.105 56.400 0.208 0.000 1.015 215 E CB 0.465 30.319 29.700 0.257 0.000 1.102 215 E HN 0.443 nan 8.360 nan 0.000 0.452 216 R N 2.096 122.672 120.500 0.127 0.000 2.211 216 R HA -0.209 4.135 4.340 0.006 0.000 0.240 216 R C 1.984 178.323 176.300 0.066 0.000 1.144 216 R CA 1.772 57.924 56.100 0.087 0.000 0.992 216 R CB -0.046 30.286 30.300 0.054 0.000 0.869 216 R HN 0.132 nan 8.270 nan 0.000 0.462 217 K N -0.951 119.469 120.400 0.034 0.000 2.160 217 K HA -0.193 4.130 4.320 0.006 0.000 0.206 217 K C -0.084 176.424 176.600 -0.152 0.000 1.047 217 K CA 1.227 57.465 56.287 -0.081 0.000 0.930 217 K CB -0.437 31.967 32.500 -0.160 0.000 0.720 217 K HN 0.142 nan 8.250 nan 0.000 0.450 218 Y N 1.261 121.571 120.300 0.016 0.000 2.436 218 Y HA 0.104 4.657 4.550 0.005 0.000 0.336 218 Y C 1.399 177.305 175.900 0.011 0.000 1.049 218 Y CA -0.600 57.508 58.100 0.013 0.000 1.294 218 Y CB 0.792 39.255 38.460 0.004 0.000 1.179 218 Y HN -0.006 nan 8.280 nan 0.000 0.520 219 I N 2.219 122.877 120.570 0.146 0.000 2.361 219 I HA -0.169 4.004 4.170 0.006 0.000 0.251 219 I C 2.118 178.284 176.117 0.080 0.000 1.133 219 I CA 1.712 63.081 61.300 0.116 0.000 1.413 219 I CB -0.136 37.945 38.000 0.135 0.000 1.073 219 I HN 0.901 nan 8.210 nan 0.000 0.424 220 G N 1.107 109.943 108.800 0.060 0.000 2.421 220 G HA2 -0.159 3.804 3.960 0.006 0.000 0.217 220 G HA3 -0.159 3.804 3.960 0.006 0.000 0.217 220 G C 1.509 176.363 174.900 -0.076 0.000 1.143 220 G CA 0.387 45.454 45.100 -0.055 0.000 0.784 220 G HN 0.315 nan 8.290 nan 0.000 0.541 221 I N 1.535 122.085 120.570 -0.034 0.000 2.202 221 I HA -0.097 4.077 4.170 0.006 0.000 0.242 221 I C 2.350 178.400 176.117 -0.110 0.000 1.091 221 I CA 1.396 62.610 61.300 -0.143 0.000 1.368 221 I CB -0.860 37.123 38.000 -0.028 0.000 1.058 221 I HN 0.143 nan 8.210 nan 0.000 0.410 222 D N 0.792 121.188 120.400 -0.007 0.000 2.123 222 D HA -0.280 4.363 4.640 0.006 0.000 0.196 222 D C 2.230 178.510 176.300 -0.033 0.000 0.992 222 D CA 1.327 55.329 54.000 0.005 0.000 0.833 222 D CB -0.293 40.533 40.800 0.044 0.000 0.954 222 D HN 0.290 nan 8.370 nan 0.000 0.455 223 F N 0.469 120.287 119.950 -0.219 0.000 2.102 223 F HA -0.119 4.411 4.527 0.006 0.000 0.298 223 F C 2.224 177.798 175.800 -0.376 0.000 1.105 223 F CA 1.087 58.894 58.000 -0.322 0.000 1.239 223 F CB -0.203 38.466 39.000 -0.552 0.000 0.991 223 F HN -0.035 nan 8.300 nan 0.000 0.474 224 L N 0.161 121.085 121.223 -0.498 0.000 2.013 224 L HA -0.241 4.102 4.340 0.006 0.000 0.212 224 L C 2.794 179.460 176.870 -0.340 0.000 1.073 224 L CA 1.645 56.168 54.840 -0.530 0.000 0.753 224 L CB -1.483 40.206 42.059 -0.617 0.000 0.890 224 L HN 0.388 nan 8.230 nan 0.000 0.432 225 G N -1.382 107.301 108.800 -0.194 0.000 2.440 225 G HA2 -0.273 3.691 3.960 0.006 0.000 0.218 225 G HA3 -0.273 3.691 3.960 0.006 0.000 0.218 225 G C 1.454 176.298 174.900 -0.094 0.000 1.154 225 G CA 0.508 45.599 45.100 -0.015 0.000 0.767 225 G HN 0.413 nan 8.290 nan 0.000 0.552 226 Q N -0.576 119.107 119.800 -0.194 0.000 2.050 226 Q HA -0.126 4.217 4.340 0.006 0.000 0.202 226 Q C 2.807 178.626 176.000 -0.302 0.000 0.980 226 Q CA 1.501 57.182 55.803 -0.204 0.000 0.840 226 Q CB -0.398 28.232 28.738 -0.180 0.000 0.898 226 Q HN 0.512 nan 8.270 nan 0.000 0.424 227 C N -0.308 118.668 119.300 -0.541 0.000 2.398 227 C HA -0.185 4.278 4.460 0.006 0.000 0.276 227 C C 2.304 176.969 174.990 -0.541 0.000 1.222 227 C CA 0.821 59.457 59.018 -0.637 0.000 1.746 227 C CB -1.004 26.164 27.740 -0.953 0.000 2.039 227 C HN 0.525 nan 8.230 nan 0.000 0.470 228 Y N 0.560 120.729 120.300 -0.218 0.000 2.544 228 Y HA 0.095 4.649 4.550 0.007 0.000 0.286 228 Y C 2.440 178.224 175.900 -0.193 0.000 1.141 228 Y CA 0.479 58.460 58.100 -0.198 0.000 1.299 228 Y CB -0.326 38.068 38.460 -0.110 0.000 1.030 228 Y HN 0.280 nan 8.280 nan 0.000 0.543 229 A N 0.371 123.158 122.820 -0.054 0.000 1.972 229 A HA -0.160 4.163 4.320 0.006 0.000 0.219 229 A C 2.035 179.556 177.584 -0.106 0.000 1.169 229 A CA 1.296 53.291 52.037 -0.070 0.000 0.635 229 A CB -0.840 18.116 19.000 -0.074 0.000 0.810 229 A HN 0.531 nan 8.150 nan 0.000 0.446 230 I N -1.139 119.343 120.570 -0.147 0.000 2.700 230 I HA -0.101 4.073 4.170 0.006 0.000 0.261 230 I C 0.756 176.731 176.117 -0.237 0.000 1.219 230 I CA 0.857 62.043 61.300 -0.190 0.000 1.463 230 I CB 0.228 38.114 38.000 -0.191 0.000 1.092 230 I HN 0.126 nan 8.210 nan 0.000 0.452 231 V N 2.667 122.471 119.914 -0.183 0.000 2.575 231 V HA 0.290 4.414 4.120 0.006 0.000 0.281 231 V C -2.196 173.812 176.094 -0.144 0.000 1.087 231 V CA -1.300 60.915 62.300 -0.142 0.000 1.193 231 V CB 0.814 32.555 31.823 -0.136 0.000 1.426 231 V HN 0.019 nan 8.190 nan 0.000 0.623 232 P HA 0.478 nan 4.420 nan 0.000 0.279 232 P C -2.847 174.426 177.300 -0.045 0.000 1.276 232 P CA -1.750 61.306 63.100 -0.073 0.000 0.801 232 P CB 0.328 31.998 31.700 -0.051 0.000 1.127 233 P HA 0.283 nan 4.420 nan 0.000 0.276 233 P C -0.293 177.006 177.300 -0.003 0.000 1.230 233 P CA 0.150 63.235 63.100 -0.025 0.000 0.776 233 P CB 0.399 32.071 31.700 -0.046 0.000 0.888 244 Y N 5.542 125.361 120.300 -0.803 0.000 2.393 244 Y HA 0.583 5.136 4.550 0.006 0.000 0.341 244 Y C -0.306 174.911 175.900 -1.138 0.000 0.988 244 Y CA -1.015 56.476 58.100 -1.015 0.000 1.078 244 Y CB 1.770 39.323 38.460 -1.511 0.000 1.203 244 Y HN 0.554 nan 8.280 nan 0.000 0.453 245 L N 3.580 124.597 121.223 -0.343 0.000 2.598 245 L HA 0.111 4.454 4.340 0.006 0.000 0.241 245 L C 0.699 177.588 176.870 0.032 0.000 1.244 245 L CA -0.166 54.700 54.840 0.043 0.000 1.198 245 L CB -0.092 42.146 42.059 0.297 0.000 1.448 245 L HN 0.795 nan 8.230 nan 0.000 0.406 246 W N 0.404 121.770 121.300 0.109 0.000 2.355 246 W HA -0.157 4.506 4.660 0.005 0.000 0.309 246 W C 1.675 178.247 176.519 0.089 0.000 1.206 246 W CA 1.050 58.428 57.345 0.055 0.000 1.284 246 W CB -0.185 29.282 29.460 0.012 0.000 1.145 246 W HN 0.521 nan 8.180 nan 0.000 0.502 247 D N -0.124 120.518 120.400 0.404 0.000 2.144 247 D HA -0.114 4.529 4.640 0.006 0.000 0.200 247 D C 2.298 178.767 176.300 0.282 0.000 0.978 247 D CA 1.092 55.284 54.000 0.320 0.000 0.833 247 D CB -0.750 40.240 40.800 0.316 0.000 0.961 247 D HN -0.059 nan 8.370 nan 0.000 0.470 248 V N 1.653 121.750 119.914 0.305 0.000 2.427 248 V HA -0.157 3.967 4.120 0.006 0.000 0.248 248 V C 2.417 178.727 176.094 0.360 0.000 1.051 248 V CA 0.909 63.395 62.300 0.310 0.000 1.048 248 V CB -0.300 31.747 31.823 0.373 0.000 0.666 248 V HN 0.262 nan 8.190 nan 0.000 0.456 249 L N 0.030 121.431 121.223 0.297 0.000 2.093 249 L HA -0.140 4.203 4.340 0.006 0.000 0.208 249 L C 2.423 179.401 176.870 0.179 0.000 1.085 249 L CA 2.370 57.280 54.840 0.117 0.000 0.755 249 L CB -0.959 40.959 42.059 -0.236 0.000 0.904 249 L HN 0.402 nan 8.230 nan 0.000 0.435 250 T N 0.751 115.420 114.554 0.192 0.000 2.684 250 T HA -0.167 4.187 4.350 0.006 0.000 0.267 250 T C 1.957 176.814 174.700 0.262 0.000 1.036 250 T CA 1.596 63.830 62.100 0.223 0.000 1.148 250 T CB -0.359 68.648 68.868 0.232 0.000 0.863 250 T HN 0.546 nan 8.240 nan 0.000 0.436 251 A N 1.222 124.163 122.820 0.202 0.000 1.930 251 A HA 0.264 4.588 4.320 0.006 0.000 0.217 251 A C 2.600 180.284 177.584 0.166 0.000 1.175 251 A CA 1.638 53.737 52.037 0.104 0.000 0.627 251 A CB -0.937 18.048 19.000 -0.025 0.000 0.815 251 A HN 0.509 nan 8.150 nan 0.000 0.443 252 A N -1.462 121.525 122.820 0.279 0.000 1.968 252 A HA 0.042 4.365 4.320 0.006 0.000 0.217 252 A C 1.955 179.727 177.584 0.314 0.000 1.169 252 A CA 1.338 53.622 52.037 0.412 0.000 0.638 252 A CB -0.628 18.736 19.000 0.607 0.000 0.812 252 A HN 0.612 nan 8.150 nan 0.000 0.446 253 F N 0.595 120.625 119.950 0.134 0.000 2.186 253 F HA -0.116 4.414 4.527 0.005 0.000 0.299 253 F C 2.132 177.968 175.800 0.059 0.000 1.090 253 F CA 1.609 59.648 58.000 0.065 0.000 1.307 253 F CB -0.137 38.898 39.000 0.059 0.000 1.019 253 F HN 0.030 nan 8.300 nan 0.000 0.489 254 V N 0.083 120.064 119.914 0.112 0.000 2.295 254 V HA -0.226 3.897 4.120 0.006 0.000 0.246 254 V C 2.702 178.769 176.094 -0.045 0.000 1.049 254 V CA 2.014 64.325 62.300 0.018 0.000 1.024 254 V CB -1.563 30.319 31.823 0.099 0.000 0.648 254 V HN 0.502 nan 8.190 nan 0.000 0.447 255 G N -0.940 107.877 108.800 0.029 0.000 2.421 255 G HA2 -0.152 3.811 3.960 0.006 0.000 0.217 255 G HA3 -0.152 3.811 3.960 0.006 0.000 0.217 255 G C 0.961 175.823 174.900 -0.064 0.000 1.143 255 G CA 0.424 45.555 45.100 0.051 0.000 0.784 255 G HN 0.477 nan 8.290 nan 0.000 0.541 256 K N -0.060 120.238 120.400 -0.171 0.000 2.950 256 K HA 0.516 4.840 4.320 0.006 0.000 0.199 256 K C 1.166 177.575 176.600 -0.318 0.000 1.144 256 K CA -0.060 56.036 56.287 -0.318 0.000 0.983 256 K CB 0.596 32.709 32.500 -0.646 0.000 1.187 256 K HN 0.020 nan 8.250 nan 0.000 0.595 257 A N 1.653 124.211 122.820 -0.437 0.000 1.986 257 A HA -0.200 4.123 4.320 0.006 0.000 0.220 257 A C 1.243 178.662 177.584 -0.275 0.000 1.171 257 A CA 1.979 53.595 52.037 -0.702 0.000 0.640 257 A CB -0.276 18.329 19.000 -0.658 0.000 0.811 257 A HN 0.803 nan 8.150 nan 0.000 0.451 258 D N 0.292 120.577 120.400 -0.193 0.000 2.378 258 D HA -0.085 4.559 4.640 0.006 0.000 0.222 258 D C 1.567 177.825 176.300 -0.070 0.000 0.980 258 D CA 0.480 54.414 54.000 -0.109 0.000 0.907 258 D CB -0.483 40.248 40.800 -0.116 0.000 0.899 258 D HN 0.536 nan 8.370 nan 0.000 0.527 259 L N -0.138 121.053 121.223 -0.053 0.000 2.217 259 L HA 0.071 4.415 4.340 0.006 0.000 0.211 259 L C 1.412 178.288 176.870 0.010 0.000 1.107 259 L CA 0.695 55.531 54.840 -0.008 0.000 0.783 259 L CB -0.164 41.917 42.059 0.037 0.000 0.919 259 L HN 0.060 nan 8.230 nan 0.000 0.442 260 A N -0.882 121.973 122.820 0.058 0.000 2.475 260 A HA 0.692 5.015 4.320 0.006 0.000 0.281 260 A C -0.837 176.716 177.584 -0.052 0.000 1.263 260 A CA -0.647 51.379 52.037 -0.019 0.000 0.776 260 A CB 1.338 20.331 19.000 -0.013 0.000 1.347 260 A HN -0.066 nan 8.150 nan 0.000 0.443 261 K N -1.125 119.112 120.400 -0.271 0.000 2.280 261 K HA 0.773 5.097 4.320 0.006 0.000 0.234 261 K C -1.439 175.054 176.600 -0.177 0.000 1.028 261 K CA -0.569 55.523 56.287 -0.324 0.000 0.882 261 K CB 2.177 34.220 32.500 -0.761 0.000 1.194 261 K HN 0.351 nan 8.250 nan 0.000 0.458 262 V N 1.522 121.477 119.914 0.069 0.000 2.686 262 V HA 0.270 4.393 4.120 0.006 0.000 0.306 262 V C -1.262 175.057 176.094 0.374 0.000 1.065 262 V CA -0.821 61.626 62.300 0.245 0.000 0.894 262 V CB 1.945 33.889 31.823 0.201 0.000 1.004 262 V HN 0.547 nan 8.190 nan 0.000 0.424 263 Q N 2.040 122.042 119.800 0.336 0.000 2.333 263 Q HA 0.438 4.782 4.340 0.006 0.000 0.265 263 Q C -0.481 175.567 176.000 0.079 0.000 0.989 263 Q CA -0.338 55.550 55.803 0.142 0.000 0.842 263 Q CB 2.147 30.827 28.738 -0.098 0.000 1.262 263 Q HN 0.788 nan 8.270 nan 0.000 0.451 264 T N 4.744 119.358 114.554 0.100 0.000 2.779 264 T HA 0.433 4.786 4.350 0.006 0.000 0.296 264 T C 0.519 175.169 174.700 -0.082 0.000 0.938 264 T CA -0.014 62.101 62.100 0.025 0.000 1.119 264 T CB -0.237 68.696 68.868 0.109 0.000 0.891 264 T HN 0.510 nan 8.240 nan 0.000 0.526 265 I N 0.775 121.250 120.570 -0.158 0.000 2.828 265 I HA 0.667 4.840 4.170 0.006 0.000 0.302 265 I C -0.742 175.282 176.117 -0.155 0.000 1.101 265 I CA -1.226 59.964 61.300 -0.182 0.000 1.031 265 I CB 2.072 39.886 38.000 -0.309 0.000 1.231 265 I HN 0.191 nan 8.210 nan 0.000 0.427 266 N N 2.786 121.424 118.700 -0.102 0.000 2.498 266 N HA 0.523 5.267 4.740 0.006 0.000 0.287 266 N C -1.059 174.471 175.510 0.033 0.000 1.097 266 N CA -0.319 52.708 53.050 -0.039 0.000 0.973 266 N CB 1.803 40.279 38.487 -0.018 0.000 1.153 266 N HN 0.719 nan 8.380 nan 0.000 0.472 267 S N 0.769 116.556 115.700 0.146 0.000 2.541 267 S HA 0.703 5.176 4.470 0.006 0.000 0.271 267 S C -0.902 173.960 174.600 0.437 0.000 1.133 267 S CA -0.828 57.577 58.200 0.341 0.000 0.876 267 S CB 0.683 64.214 63.200 0.552 0.000 1.105 267 S HN 0.469 nan 8.310 nan 0.000 0.470 268 I N 0.834 121.613 120.570 0.349 0.000 2.957 268 I HA 0.909 5.082 4.170 0.006 0.000 0.310 268 I C -1.206 174.925 176.117 0.022 0.000 1.063 268 I CA -1.131 60.312 61.300 0.240 0.000 1.033 268 I CB 2.018 40.129 38.000 0.185 0.000 1.230 268 I HN 0.341 nan 8.210 nan 0.000 0.447 269 V N 1.822 121.633 119.914 -0.172 0.000 2.555 269 V HA 0.443 4.566 4.120 0.006 0.000 0.302 269 V C -0.243 175.854 176.094 0.005 0.000 1.038 269 V CA -0.569 61.583 62.300 -0.246 0.000 0.887 269 V CB 1.177 32.717 31.823 -0.473 0.000 0.991 269 V HN 0.715 nan 8.190 nan 0.000 0.434 270 H N 1.619 120.622 119.070 -0.113 0.000 2.610 270 H HA 0.231 4.791 4.556 0.006 0.000 0.336 270 H C 0.785 176.063 175.328 -0.084 0.000 1.087 270 H CA 0.293 56.297 56.048 -0.073 0.000 1.405 270 H CB 1.825 31.560 29.762 -0.045 0.000 1.460 270 H HN 0.828 nan 8.280 nan 0.000 0.538 271 T N 0.986 115.561 114.554 0.036 0.000 2.990 271 T HA 0.167 4.520 4.350 0.006 0.000 0.250 271 T C -0.130 174.545 174.700 -0.040 0.000 1.041 271 T CA 0.435 62.517 62.100 -0.031 0.000 1.010 271 T CB 0.015 68.852 68.868 -0.052 0.000 1.003 271 T HN 0.574 nan 8.240 nan 0.000 0.499 272 Y N -1.075 119.209 120.300 -0.026 0.000 2.597 272 Y HA 0.606 5.160 4.550 0.006 0.000 0.340 272 Y C 0.810 176.701 175.900 -0.015 0.000 1.097 272 Y CA -1.294 56.783 58.100 -0.037 0.000 1.037 272 Y CB 0.842 39.268 38.460 -0.057 0.000 1.305 272 Y HN 0.807 nan 8.280 nan 0.000 0.463 273 G N 0.629 109.422 108.800 -0.012 0.000 2.681 273 G HA2 -0.025 3.939 3.960 0.006 0.000 0.220 273 G HA3 -0.025 3.939 3.960 0.006 0.000 0.220 273 G C -1.302 173.625 174.900 0.046 0.000 1.353 273 G CA -0.021 45.079 45.100 0.000 0.000 0.872 273 G HN 1.199 nan 8.290 nan 0.000 0.557 274 P HA -0.023 nan 4.420 nan 0.000 0.226 274 P C 1.468 178.770 177.300 0.003 0.000 1.153 274 P CA 2.130 65.242 63.100 0.021 0.000 0.777 274 P CB -0.081 31.593 31.700 -0.043 0.000 0.794 275 S N -2.303 113.429 115.700 0.052 0.000 2.597 275 S HA 0.098 4.572 4.470 0.006 0.000 0.224 275 S C 0.786 175.517 174.600 0.220 0.000 0.955 275 S CA -0.546 57.708 58.200 0.091 0.000 0.933 275 S CB -0.746 62.581 63.200 0.212 0.000 0.788 275 S HN 0.100 nan 8.310 nan 0.000 0.488 276 Q N 0.756 120.697 119.800 0.234 0.000 2.310 276 Q HA 0.322 4.666 4.340 0.006 0.000 0.315 276 Q C 1.369 177.477 176.000 0.181 0.000 1.081 276 Q CA 1.251 57.158 55.803 0.174 0.000 0.981 276 Q CB 0.017 28.828 28.738 0.121 0.000 1.184 276 Q HN 0.681 nan 8.270 nan 0.000 0.389 277 G N 2.205 111.041 108.800 0.060 0.000 2.267 277 G HA2 -0.357 3.607 3.960 0.006 0.000 0.257 277 G HA3 -0.357 3.607 3.960 0.006 0.000 0.257 277 G C 0.252 175.100 174.900 -0.087 0.000 0.998 277 G CA 0.228 45.328 45.100 0.000 0.000 0.620 277 G HN 0.588 nan 8.290 nan 0.000 0.529 278 R N 2.146 122.584 120.500 -0.104 0.000 2.522 278 R HA 0.372 4.716 4.340 0.006 0.000 0.284 278 R C 0.520 176.604 176.300 -0.360 0.000 1.032 278 R CA 1.059 56.995 56.100 -0.272 0.000 1.049 278 R CB 0.045 30.113 30.300 -0.387 0.000 0.956 278 R HN 0.421 nan 8.270 nan 0.000 0.422 279 T N 0.484 114.820 114.554 -0.364 0.000 2.795 279 T HA 0.515 4.869 4.350 0.006 0.000 0.282 279 T C -0.302 174.268 174.700 -0.217 0.000 0.980 279 T CA -0.846 61.060 62.100 -0.323 0.000 1.012 279 T CB 1.759 70.337 68.868 -0.484 0.000 0.936 279 T HN 0.213 nan 8.240 nan 0.000 0.457 280 V N 2.731 122.695 119.914 0.084 0.000 2.623 280 V HA 0.414 4.537 4.120 0.006 0.000 0.304 280 V C 0.005 176.295 176.094 0.326 0.000 1.054 280 V CA -1.015 61.394 62.300 0.182 0.000 0.882 280 V CB 1.750 33.586 31.823 0.022 0.000 1.002 280 V HN 1.058 nan 8.190 nan 0.000 0.424 281 E N 2.900 123.267 120.200 0.278 0.000 2.257 281 E HA 0.452 4.806 4.350 0.006 0.000 0.278 281 E C -0.790 175.849 176.600 0.064 0.000 1.049 281 E CA -0.011 56.431 56.400 0.071 0.000 0.876 281 E CB 0.772 30.398 29.700 -0.123 0.000 1.035 281 E HN 0.787 nan 8.360 nan 0.000 0.419 282 T N 3.796 118.387 114.554 0.063 0.000 2.912 282 T HA 0.133 4.487 4.350 0.006 0.000 0.299 282 T C -0.226 174.493 174.700 0.031 0.000 1.052 282 T CA -0.839 61.294 62.100 0.056 0.000 0.996 282 T CB 1.454 70.372 68.868 0.083 0.000 1.070 282 T HN 0.390 nan 8.240 nan 0.000 0.465 283 D N 1.157 121.568 120.400 0.020 0.000 2.219 283 D HA 0.030 4.674 4.640 0.006 0.000 0.205 283 D C 1.922 178.232 176.300 0.017 0.000 0.970 283 D CA 1.525 55.531 54.000 0.009 0.000 0.851 283 D CB -0.219 40.584 40.800 0.005 0.000 0.943 283 D HN 0.821 nan 8.370 nan 0.000 0.488 284 D N 0.789 121.207 120.400 0.030 0.000 2.317 284 D HA 0.158 4.802 4.640 0.006 0.000 0.211 284 D C 1.475 177.804 176.300 0.049 0.000 0.966 284 D CA 0.963 54.984 54.000 0.035 0.000 0.876 284 D CB -0.540 40.284 40.800 0.040 0.000 0.927 284 D HN 0.299 nan 8.370 nan 0.000 0.519 285 G N -0.195 108.644 108.800 0.065 0.000 2.570 285 G HA2 0.419 4.383 3.960 0.006 0.000 0.276 285 G HA3 0.419 4.383 3.960 0.006 0.000 0.276 285 G C 0.450 175.389 174.900 0.064 0.000 1.346 285 G CA -0.107 45.053 45.100 0.100 0.000 1.034 285 G HN 0.747 nan 8.290 nan 0.000 0.512 286 R N -0.150 120.395 120.500 0.074 0.000 2.486 286 R HA 0.509 4.853 4.340 0.006 0.000 0.286 286 R C -2.648 173.581 176.300 -0.120 0.000 0.999 286 R CA -1.706 54.375 56.100 -0.032 0.000 0.993 286 R CB 1.374 31.633 30.300 -0.069 0.000 1.084 286 R HN 0.238 nan 8.270 nan 0.000 0.487 287 P HA 0.033 nan 4.420 nan 0.000 0.271 287 P C -0.865 176.184 177.300 -0.418 0.000 1.220 287 P CA -0.219 62.729 63.100 -0.252 0.000 0.768 287 P CB 1.199 32.778 31.700 -0.203 0.000 0.848 288 V N 4.620 124.271 119.914 -0.438 0.000 2.760 288 V HA 0.228 4.352 4.120 0.006 0.000 0.309 288 V C -0.222 175.626 176.094 -0.410 0.000 1.077 288 V CA -0.626 61.427 62.300 -0.412 0.000 0.910 288 V CB 1.979 33.696 31.823 -0.177 0.000 1.008 288 V HN 0.572 nan 8.190 nan 0.000 0.424 289 H N 3.885 122.959 119.070 0.007 0.000 2.724 289 H HA 0.400 4.959 4.556 0.006 0.000 0.278 289 H C -0.476 174.876 175.328 0.040 0.000 1.159 289 H CA -0.306 55.763 56.048 0.035 0.000 1.254 289 H CB 1.408 31.207 29.762 0.062 0.000 1.412 289 H HN 0.306 nan 8.280 nan 0.000 0.488 290 V N 4.717 124.701 119.914 0.117 0.000 2.406 290 V HA 0.043 4.166 4.120 0.006 0.000 0.272 290 V C 0.797 176.967 176.094 0.126 0.000 1.043 290 V CA -0.654 61.709 62.300 0.105 0.000 0.915 290 V CB 1.525 33.389 31.823 0.068 0.000 0.988 290 V HN 0.417 nan 8.190 nan 0.000 0.466 291 V N 6.962 126.884 119.914 0.014 0.000 2.715 291 V HA 0.333 4.457 4.120 0.006 0.000 0.299 291 V C -0.214 175.969 176.094 0.149 0.000 1.054 291 V CA 0.157 62.421 62.300 -0.061 0.000 1.077 291 V CB 0.483 32.101 31.823 -0.342 0.000 0.972 291 V HN 0.918 nan 8.190 nan 0.000 0.484 292 Y N 1.105 121.370 120.300 -0.058 0.000 2.705 292 Y HA 0.609 5.163 4.550 0.006 0.000 0.332 292 Y C -0.246 175.644 175.900 -0.016 0.000 1.221 292 Y CA -2.013 56.069 58.100 -0.030 0.000 1.059 292 Y CB 0.615 39.069 38.460 -0.011 0.000 1.298 292 Y HN 0.513 nan 8.280 nan 0.000 0.459 293 D N 0.409 120.792 120.400 -0.028 0.000 2.737 293 D HA -0.130 4.513 4.640 0.006 0.000 0.238 293 D C -1.171 175.051 176.300 -0.129 0.000 1.157 293 D CA 0.640 54.580 54.000 -0.101 0.000 0.694 293 D CB -0.802 39.865 40.800 -0.222 0.000 1.021 293 D HN 0.649 nan 8.370 nan 0.000 0.420 294 V N 1.976 121.843 119.914 -0.079 0.000 2.572 294 V HA 0.053 4.176 4.120 0.006 0.000 0.291 294 V C 1.267 177.356 176.094 -0.008 0.000 1.039 294 V CA -0.415 61.834 62.300 -0.084 0.000 1.055 294 V CB 1.275 32.991 31.823 -0.178 0.000 0.969 294 V HN 0.441 nan 8.190 nan 0.000 0.482 295 N N 2.840 121.549 118.700 0.014 0.000 2.399 295 N HA -0.002 4.742 4.740 0.006 0.000 0.259 295 N C 0.985 176.583 175.510 0.146 0.000 1.160 295 N CA 0.127 53.222 53.050 0.075 0.000 0.946 295 N CB 0.403 38.920 38.487 0.050 0.000 1.156 295 N HN 0.843 nan 8.380 nan 0.000 0.489 296 H N 4.163 123.308 119.070 0.125 0.000 2.251 296 H HA -0.147 4.412 4.556 0.006 0.000 0.294 296 H C 0.579 176.101 175.328 0.323 0.000 1.078 296 H CA 2.356 58.551 56.048 0.246 0.000 1.246 296 H CB 0.326 30.224 29.762 0.227 0.000 1.358 296 H HN 0.579 nan 8.280 nan 0.000 0.488 297 D N -0.024 120.483 120.400 0.178 0.000 2.117 297 D HA -0.116 4.527 4.640 0.006 0.000 0.197 297 D C 2.412 178.758 176.300 0.077 0.000 0.987 297 D CA 1.043 55.105 54.000 0.103 0.000 0.829 297 D CB -0.191 40.696 40.800 0.144 0.000 0.961 297 D HN 0.400 nan 8.370 nan 0.000 0.460 298 R N -0.297 120.255 120.500 0.086 0.000 2.075 298 R HA -0.085 4.258 4.340 0.006 0.000 0.232 298 R C 2.387 178.747 176.300 0.099 0.000 1.126 298 R CA 0.487 56.629 56.100 0.070 0.000 0.963 298 R CB -0.674 29.650 30.300 0.040 0.000 0.858 298 R HN 0.279 nan 8.270 nan 0.000 0.435 299 F N 0.766 120.669 119.950 -0.077 0.000 2.046 299 F HA -0.235 4.295 4.527 0.006 0.000 0.297 299 F C 1.888 177.593 175.800 -0.158 0.000 1.123 299 F CA 1.608 59.516 58.000 -0.152 0.000 1.199 299 F CB -0.328 38.459 39.000 -0.354 0.000 0.972 299 F HN -0.147 nan 8.300 nan 0.000 0.474 300 F N 0.600 120.403 119.950 -0.245 0.000 2.234 300 F HA -0.156 4.374 4.527 0.006 0.000 0.299 300 F C 2.212 177.924 175.800 -0.148 0.000 1.087 300 F CA 1.501 59.309 58.000 -0.320 0.000 1.340 300 F CB -0.673 38.123 39.000 -0.341 0.000 1.031 300 F HN 0.078 nan 8.300 nan 0.000 0.500 301 D N -0.775 119.672 120.400 0.079 0.000 2.144 301 D HA -0.266 4.377 4.640 0.006 0.000 0.199 301 D C 2.091 178.433 176.300 0.071 0.000 0.984 301 D CA 1.136 55.179 54.000 0.071 0.000 0.834 301 D CB -0.301 40.537 40.800 0.063 0.000 0.955 301 D HN 0.429 nan 8.370 nan 0.000 0.465 302 Y N 1.100 121.342 120.300 -0.097 0.000 2.114 302 Y HA -0.171 4.383 4.550 0.006 0.000 0.284 302 Y C 2.151 177.965 175.900 -0.143 0.000 1.143 302 Y CA 1.884 59.918 58.100 -0.110 0.000 1.135 302 Y CB -0.191 38.209 38.460 -0.100 0.000 0.980 302 Y HN 0.129 nan 8.280 nan 0.000 0.499 303 I N -1.775 118.601 120.570 -0.323 0.000 2.439 303 I HA -0.151 4.022 4.170 0.006 0.000 0.251 303 I C 2.372 178.355 176.117 -0.223 0.000 1.139 303 I CA 1.807 62.872 61.300 -0.392 0.000 1.438 303 I CB -1.182 36.589 38.000 -0.383 0.000 1.085 303 I HN 0.304 nan 8.210 nan 0.000 0.427 304 T N 0.562 115.090 114.554 -0.043 0.000 2.821 304 T HA -0.116 4.237 4.350 0.006 0.000 0.267 304 T C 2.066 176.685 174.700 -0.136 0.000 1.046 304 T CA 1.279 63.369 62.100 -0.017 0.000 1.139 304 T CB -0.292 68.725 68.868 0.249 0.000 0.871 304 T HN 0.423 nan 8.240 nan 0.000 0.454 305 R N 0.159 120.581 120.500 -0.129 0.000 2.073 305 R HA 0.075 4.418 4.340 0.006 0.000 0.234 305 R C 2.633 178.808 176.300 -0.208 0.000 1.134 305 R CA 1.732 57.744 56.100 -0.145 0.000 0.952 305 R CB -0.588 29.672 30.300 -0.067 0.000 0.850 305 R HN 0.407 nan 8.270 nan 0.000 0.433 306 L N -0.045 120.999 121.223 -0.299 0.000 2.042 306 L HA -0.188 4.156 4.340 0.006 0.000 0.210 306 L C 2.671 179.326 176.870 -0.359 0.000 1.076 306 L CA 1.330 55.948 54.840 -0.370 0.000 0.749 306 L CB -0.634 41.103 42.059 -0.538 0.000 0.893 306 L HN 0.283 nan 8.230 nan 0.000 0.432 307 A N 0.106 122.748 122.820 -0.297 0.000 1.933 307 A HA -0.209 4.114 4.320 0.006 0.000 0.218 307 A C 2.267 179.790 177.584 -0.103 0.000 1.175 307 A CA 1.602 53.550 52.037 -0.148 0.000 0.628 307 A CB -0.342 18.580 19.000 -0.131 0.000 0.814 307 A HN 0.344 nan 8.150 nan 0.000 0.444 308 K N -0.228 120.054 120.400 -0.196 0.000 2.439 308 K HA -0.034 4.289 4.320 0.006 0.000 0.197 308 K C 1.634 178.199 176.600 -0.057 0.000 1.041 308 K CA 0.908 57.060 56.287 -0.225 0.000 0.970 308 K CB -0.046 32.132 32.500 -0.536 0.000 0.773 308 K HN 0.439 nan 8.250 nan 0.000 0.479 309 K N 0.903 121.249 120.400 -0.089 0.000 2.280 309 K HA -0.069 4.254 4.320 0.006 0.000 0.202 309 K C 1.211 177.816 176.600 0.010 0.000 1.047 309 K CA 0.779 57.036 56.287 -0.050 0.000 0.942 309 K CB -0.133 32.304 32.500 -0.105 0.000 0.739 309 K HN 0.072 nan 8.250 nan 0.000 0.457 310 V N 0.000 119.936 119.914 0.037 0.000 2.409 310 V HA 0.000 4.123 4.120 0.006 0.000 0.244 310 V CA 0.000 62.373 62.300 0.121 0.000 1.235 310 V CB 0.000 31.952 31.823 0.215 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556