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 2yvu_1_A DATA FIRST_RESID 8 DATA SEQUENCE KCIEKGIVVW LTGLPGSGKT TIATRLADLL QKEGYRVEVL DGDWARTTVS DATA SEQUENCE EGAGFTREER LRHLKRIAWI ARLLARNGVI VICSFVSPYK QARNMVRRIV DATA SEQUENCE EEEGIPFLEI YVKASLEEVI RRDPKGLYKK ALKGELENFT GITDPYEPPE DATA SEQUENCE NPQLVLDTES NTIEHNVSYL YSLVKAVIE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.575 176.600 -0.042 0.000 0.988 8 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 8 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 9 C N 4.102 123.386 119.300 -0.027 0.000 2.522 9 C HA 0.638 5.099 4.460 0.001 0.000 0.344 9 C C -1.016 173.992 174.990 0.029 0.000 1.104 9 C CA -0.578 58.445 59.018 0.009 0.000 1.317 9 C CB -0.387 27.354 27.740 0.003 0.000 1.896 9 C HN 0.614 nan 8.230 nan 0.000 0.443 10 I N 1.925 122.530 120.570 0.058 0.000 2.646 10 I HA 0.554 4.725 4.170 0.001 0.000 0.299 10 I C 0.872 177.016 176.117 0.044 0.000 1.036 10 I CA -0.493 60.845 61.300 0.064 0.000 1.074 10 I CB 1.616 39.682 38.000 0.109 0.000 1.258 10 I HN 0.659 nan 8.210 nan 0.000 0.430 11 E N 3.159 123.379 120.200 0.032 0.000 2.031 11 E HA -0.065 4.286 4.350 0.001 0.000 0.193 11 E C -0.056 176.558 176.600 0.023 0.000 0.994 11 E CA 1.341 57.755 56.400 0.024 0.000 0.800 11 E CB 0.436 30.147 29.700 0.018 0.000 0.752 11 E HN 0.488 nan 8.360 nan 0.000 0.447 12 K N -0.231 120.181 120.400 0.019 0.000 2.371 12 K HA 0.385 4.706 4.320 0.001 0.000 0.251 12 K C -0.106 176.497 176.600 0.006 0.000 0.934 12 K CA -0.352 55.943 56.287 0.013 0.000 0.798 12 K CB 1.821 34.325 32.500 0.006 0.000 1.204 12 K HN 0.172 nan 8.250 nan 0.000 0.427 13 G N 1.424 110.226 108.800 0.003 0.000 2.574 13 G HA2 0.744 4.704 3.960 0.001 0.000 0.248 13 G HA3 0.744 4.704 3.960 0.001 0.000 0.248 13 G C -0.027 174.857 174.900 -0.026 0.000 1.422 13 G CA -0.584 44.506 45.100 -0.016 0.000 1.051 13 G HN 0.625 nan 8.290 nan 0.000 0.560 14 I N -4.090 116.456 120.570 -0.040 0.000 3.195 14 I HA 0.712 4.883 4.170 0.001 0.000 0.313 14 I C -1.429 174.675 176.117 -0.021 0.000 1.237 14 I CA -1.267 60.013 61.300 -0.034 0.000 0.963 14 I CB 2.210 40.165 38.000 -0.075 0.000 1.278 14 I HN 0.257 nan 8.210 nan 0.000 0.460 15 V N 3.280 123.191 119.914 -0.005 0.000 2.407 15 V HA 0.391 4.512 4.120 0.001 0.000 0.291 15 V C -0.203 175.806 176.094 -0.143 0.000 1.018 15 V CA -0.616 61.688 62.300 0.007 0.000 0.842 15 V CB 1.537 33.468 31.823 0.180 0.000 0.996 15 V HN 0.504 nan 8.190 nan 0.000 0.426 16 V N 4.693 124.536 119.914 -0.119 0.000 2.350 16 V HA 0.327 4.448 4.120 0.001 0.000 0.276 16 V C -0.399 175.619 176.094 -0.126 0.000 1.028 16 V CA -0.495 61.707 62.300 -0.163 0.000 0.860 16 V CB 1.485 33.230 31.823 -0.129 0.000 0.990 16 V HN 0.908 nan 8.190 nan 0.000 0.453 17 W N 7.443 128.504 121.300 -0.399 0.000 2.282 17 W HA 0.516 5.177 4.660 0.001 0.000 0.322 17 W C -1.159 175.316 176.519 -0.074 0.000 1.011 17 W CA -0.909 56.295 57.345 -0.236 0.000 1.392 17 W CB 1.327 30.537 29.460 -0.417 0.000 1.215 17 W HN 0.452 nan 8.180 nan 0.000 0.394 18 L N 5.688 126.733 121.223 -0.296 0.000 2.319 18 L HA 0.276 4.617 4.340 0.001 0.000 0.280 18 L C 0.739 177.569 176.870 -0.067 0.000 1.099 18 L CA 0.198 54.964 54.840 -0.123 0.000 0.828 18 L CB 1.163 43.135 42.059 -0.145 0.000 1.150 18 L HN 0.193 nan 8.230 nan 0.000 0.442 19 T N 2.150 116.817 114.554 0.188 0.000 2.841 19 T HA 0.854 5.205 4.350 0.001 0.000 0.283 19 T C -0.294 174.590 174.700 0.305 0.000 1.000 19 T CA -0.131 62.165 62.100 0.326 0.000 0.977 19 T CB 1.574 70.764 68.868 0.537 0.000 0.979 19 T HN 0.887 nan 8.240 nan 0.000 0.446 20 G N 2.887 111.765 108.800 0.130 0.000 2.328 20 G HA2 0.406 4.367 3.960 0.001 0.000 0.295 20 G HA3 0.406 4.367 3.960 0.001 0.000 0.295 20 G C -1.624 173.053 174.900 -0.373 0.000 1.413 20 G CA -0.993 43.980 45.100 -0.213 0.000 0.817 20 G HN 0.872 nan 8.290 nan 0.000 0.546 21 L N 1.025 121.948 121.223 -0.500 0.000 2.467 21 L HA 0.294 4.634 4.340 0.001 0.000 0.270 21 L C -1.834 174.907 176.870 -0.215 0.000 1.205 21 L CA -1.367 53.255 54.840 -0.364 0.000 0.828 21 L CB 0.858 42.714 42.059 -0.339 0.000 1.101 21 L HN 0.225 nan 8.230 nan 0.000 0.479 22 P HA 0.062 nan 4.420 nan 0.000 0.268 22 P C 0.597 177.874 177.300 -0.038 0.000 1.204 22 P CA 0.666 63.706 63.100 -0.100 0.000 0.768 22 P CB 0.794 32.419 31.700 -0.125 0.000 0.842 23 G N 2.205 111.020 108.800 0.025 0.000 2.176 23 G HA2 -0.302 3.658 3.960 0.001 0.000 0.253 23 G HA3 -0.302 3.658 3.960 0.001 0.000 0.253 23 G C 1.169 176.065 174.900 -0.007 0.000 0.979 23 G CA 0.522 45.651 45.100 0.048 0.000 0.641 23 G HN 0.586 nan 8.290 nan 0.000 0.530 24 S N -0.291 115.376 115.700 -0.054 0.000 2.481 24 S HA 0.387 4.857 4.470 0.001 0.000 0.231 24 S C 2.209 176.773 174.600 -0.061 0.000 0.996 24 S CA 1.551 59.705 58.200 -0.077 0.000 0.942 24 S CB 0.135 63.259 63.200 -0.126 0.000 0.768 24 S HN 2.409 nan 8.310 nan 0.000 0.520 25 G N 1.113 109.885 108.800 -0.046 0.000 2.168 25 G HA2 -0.235 3.726 3.960 0.001 0.000 0.197 25 G HA3 -0.235 3.726 3.960 0.001 0.000 0.197 25 G C 0.687 175.557 174.900 -0.050 0.000 0.997 25 G CA 0.208 45.284 45.100 -0.040 0.000 0.658 25 G HN 0.484 nan 8.290 nan 0.000 0.513 26 K N -0.051 120.311 120.400 -0.063 0.000 2.015 26 K HA -0.129 4.192 4.320 0.001 0.000 0.216 26 K C 2.565 179.112 176.600 -0.089 0.000 1.052 26 K CA 2.211 58.451 56.287 -0.078 0.000 0.937 26 K CB -0.460 31.983 32.500 -0.095 0.000 0.719 26 K HN 0.335 nan 8.250 nan 0.000 0.446 27 T N 0.679 115.179 114.554 -0.091 0.000 2.788 27 T HA -0.120 4.231 4.350 0.001 0.000 0.268 27 T C 1.904 176.563 174.700 -0.068 0.000 1.044 27 T CA 1.796 63.839 62.100 -0.095 0.000 1.139 27 T CB -0.419 68.397 68.868 -0.086 0.000 0.867 27 T HN 0.332 nan 8.240 nan 0.000 0.454 28 T N 2.274 116.799 114.554 -0.049 0.000 2.708 28 T HA 0.011 4.362 4.350 0.001 0.000 0.266 28 T C 1.984 176.663 174.700 -0.035 0.000 1.037 28 T CA 0.947 63.025 62.100 -0.036 0.000 1.146 28 T CB -0.422 68.430 68.868 -0.026 0.000 0.865 28 T HN 0.332 nan 8.240 nan 0.000 0.435 29 I N 1.454 122.002 120.570 -0.038 0.000 2.163 29 I HA -0.209 3.962 4.170 0.001 0.000 0.243 29 I C 2.992 179.085 176.117 -0.041 0.000 1.085 29 I CA 1.188 62.470 61.300 -0.030 0.000 1.347 29 I CB -0.563 37.421 38.000 -0.027 0.000 1.044 29 I HN 0.210 nan 8.210 nan 0.000 0.408 30 A N 0.357 123.137 122.820 -0.067 0.000 1.883 30 A HA -0.239 4.081 4.320 0.001 0.000 0.217 30 A C 2.385 179.930 177.584 -0.066 0.000 1.186 30 A CA 2.674 54.661 52.037 -0.083 0.000 0.624 30 A CB -1.181 17.743 19.000 -0.127 0.000 0.822 30 A HN 0.404 nan 8.150 nan 0.000 0.444 31 T N -0.535 113.983 114.554 -0.060 0.000 2.821 31 T HA -0.104 4.247 4.350 0.001 0.000 0.267 31 T C 2.055 176.739 174.700 -0.027 0.000 1.046 31 T CA 1.534 63.606 62.100 -0.046 0.000 1.139 31 T CB -0.205 68.638 68.868 -0.042 0.000 0.871 31 T HN 0.528 nan 8.240 nan 0.000 0.454 32 R N 0.285 120.772 120.500 -0.021 0.000 2.092 32 R HA 0.072 4.413 4.340 0.001 0.000 0.231 32 R C 2.372 178.675 176.300 0.005 0.000 1.119 32 R CA 0.798 56.892 56.100 -0.010 0.000 0.970 32 R CB -0.500 29.793 30.300 -0.011 0.000 0.864 32 R HN 0.226 nan 8.270 nan 0.000 0.440 33 L N 0.831 122.058 121.223 0.008 0.000 2.046 33 L HA -0.059 4.281 4.340 0.001 0.000 0.208 33 L C 2.230 179.122 176.870 0.035 0.000 1.077 33 L CA 1.905 56.767 54.840 0.038 0.000 0.747 33 L CB -0.593 41.475 42.059 0.015 0.000 0.896 33 L HN 0.118 nan 8.230 nan 0.000 0.432 34 A N -0.755 122.064 122.820 -0.002 0.000 1.902 34 A HA -0.285 4.036 4.320 0.001 0.000 0.217 34 A C 2.086 179.681 177.584 0.019 0.000 1.181 34 A CA 1.917 53.951 52.037 -0.005 0.000 0.623 34 A CB -1.065 17.914 19.000 -0.035 0.000 0.818 34 A HN 0.579 nan 8.150 nan 0.000 0.443 35 D N -0.208 120.201 120.400 0.014 0.000 2.123 35 D HA -0.134 4.507 4.640 0.001 0.000 0.196 35 D C 1.865 178.191 176.300 0.044 0.000 0.992 35 D CA 1.286 55.297 54.000 0.019 0.000 0.833 35 D CB -0.196 40.607 40.800 0.005 0.000 0.954 35 D HN 0.433 nan 8.370 nan 0.000 0.455 36 L N -0.258 121.001 121.223 0.060 0.000 2.012 36 L HA -0.179 4.162 4.340 0.001 0.000 0.210 36 L C 2.592 179.572 176.870 0.183 0.000 1.073 36 L CA 0.848 55.748 54.840 0.100 0.000 0.748 36 L CB -0.466 41.665 42.059 0.120 0.000 0.891 36 L HN 0.179 nan 8.230 nan 0.000 0.431 37 L N -1.056 120.281 121.223 0.191 0.000 2.093 37 L HA -0.195 4.146 4.340 0.001 0.000 0.208 37 L C 2.688 179.700 176.870 0.238 0.000 1.085 37 L CA 1.100 56.086 54.840 0.243 0.000 0.755 37 L CB -0.509 41.609 42.059 0.097 0.000 0.904 37 L HN 0.303 nan 8.230 nan 0.000 0.435 38 Q N 0.283 120.162 119.800 0.132 0.000 2.050 38 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 38 Q C 2.195 178.237 176.000 0.069 0.000 0.980 38 Q CA 1.479 57.336 55.803 0.091 0.000 0.840 38 Q CB -0.108 28.659 28.738 0.048 0.000 0.898 38 Q HN 0.396 nan 8.270 nan 0.000 0.424 39 K N 0.734 121.171 120.400 0.063 0.000 2.286 39 K HA -0.178 4.143 4.320 0.001 0.000 0.203 39 K C 1.472 178.095 176.600 0.038 0.000 1.045 39 K CA 1.084 57.395 56.287 0.040 0.000 0.935 39 K CB 0.035 32.555 32.500 0.033 0.000 0.737 39 K HN 0.273 nan 8.250 nan 0.000 0.460 40 E N -0.801 119.445 120.200 0.076 0.000 2.489 40 E HA 0.015 4.365 4.350 0.001 0.000 0.193 40 E C 0.725 177.262 176.600 -0.104 0.000 1.057 40 E CA 0.312 56.732 56.400 0.033 0.000 0.866 40 E CB 0.530 30.322 29.700 0.154 0.000 0.916 40 E HN 0.480 nan 8.360 nan 0.000 0.500 41 G N 0.816 109.580 108.800 -0.058 0.000 2.157 41 G HA2 -0.268 3.693 3.960 0.001 0.000 0.239 41 G HA3 -0.268 3.693 3.960 0.001 0.000 0.239 41 G C -0.240 174.581 174.900 -0.131 0.000 0.982 41 G CA -0.262 44.770 45.100 -0.114 0.000 0.650 41 G HN 0.185 nan 8.290 nan 0.000 0.527 42 Y N 0.986 121.286 120.300 -0.000 0.000 2.307 42 Y HA 0.610 5.161 4.550 0.001 0.000 0.324 42 Y C 1.374 177.267 175.900 -0.011 0.000 1.238 42 Y CA -0.660 57.435 58.100 -0.009 0.000 1.280 42 Y CB 0.613 39.063 38.460 -0.017 0.000 1.248 42 Y HN 0.016 nan 8.280 nan 0.000 0.508 43 R N 1.915 122.518 120.500 0.172 0.000 2.298 43 R HA 0.452 4.793 4.340 0.001 0.000 0.310 43 R C -1.247 175.092 176.300 0.065 0.000 1.068 43 R CA -0.336 55.814 56.100 0.084 0.000 0.957 43 R CB 0.422 30.758 30.300 0.061 0.000 1.003 43 R HN 0.397 nan 8.270 nan 0.000 0.454 44 V N 2.608 122.540 119.914 0.030 0.000 2.841 44 V HA 0.374 4.494 4.120 0.001 0.000 0.310 44 V C -0.353 175.718 176.094 -0.040 0.000 1.090 44 V CA -0.927 61.370 62.300 -0.006 0.000 0.930 44 V CB 2.798 34.619 31.823 -0.003 0.000 1.014 44 V HN 0.610 nan 8.190 nan 0.000 0.425 45 E N 2.031 122.190 120.200 -0.067 0.000 2.275 45 E HA 0.533 4.884 4.350 0.001 0.000 0.270 45 E C -1.531 174.982 176.600 -0.145 0.000 0.882 45 E CA -0.518 55.810 56.400 -0.120 0.000 0.758 45 E CB 2.762 32.385 29.700 -0.128 0.000 1.195 45 E HN 0.389 nan 8.360 nan 0.000 0.419 46 V N 4.248 124.045 119.914 -0.196 0.000 2.370 46 V HA 0.397 4.518 4.120 0.001 0.000 0.283 46 V C -0.039 175.874 176.094 -0.302 0.000 1.023 46 V CA -0.570 61.609 62.300 -0.201 0.000 0.857 46 V CB 0.961 32.682 31.823 -0.169 0.000 0.985 46 V HN 0.444 nan 8.190 nan 0.000 0.443 47 L N 5.825 126.908 121.223 -0.233 0.000 2.313 47 L HA 0.718 5.059 4.340 0.001 0.000 0.283 47 L C -0.553 176.143 176.870 -0.290 0.000 1.013 47 L CA -0.452 54.282 54.840 -0.176 0.000 0.816 47 L CB 1.736 43.883 42.059 0.146 0.000 1.236 47 L HN 0.832 nan 8.230 nan 0.000 0.419 48 D N 0.938 121.182 120.400 -0.262 0.000 2.610 48 D HA 0.397 5.038 4.640 0.001 0.000 0.271 48 D C 0.868 176.966 176.300 -0.337 0.000 1.174 48 D CA -0.491 53.057 54.000 -0.754 0.000 0.949 48 D CB 1.382 41.959 40.800 -0.372 0.000 1.430 48 D HN 0.333 nan 8.370 nan 0.000 0.467 49 G N -0.558 108.048 108.800 -0.323 0.000 2.418 49 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 49 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 49 G C 0.886 175.887 174.900 0.169 0.000 1.158 49 G CA 0.847 46.050 45.100 0.172 0.000 0.771 49 G HN 0.528 nan 8.290 nan 0.000 0.545 50 D N -0.459 120.004 120.400 0.105 0.000 2.144 50 D HA -0.103 4.537 4.640 0.001 0.000 0.199 50 D C 1.812 178.203 176.300 0.152 0.000 0.984 50 D CA 0.776 54.841 54.000 0.110 0.000 0.834 50 D CB -0.317 40.532 40.800 0.082 0.000 0.955 50 D HN 0.562 nan 8.370 nan 0.000 0.465 51 W N 1.894 123.213 121.300 0.033 0.000 2.378 51 W HA -0.052 4.609 4.660 0.001 0.000 0.313 51 W C 2.333 178.919 176.519 0.112 0.000 1.197 51 W CA 2.141 59.521 57.345 0.059 0.000 1.304 51 W CB -0.576 28.913 29.460 0.048 0.000 1.148 51 W HN -0.062 nan 8.180 nan 0.000 0.494 52 A N 1.066 123.883 122.820 -0.005 0.000 1.908 52 A HA -0.252 4.068 4.320 0.001 0.000 0.218 52 A C 2.152 179.605 177.584 -0.218 0.000 1.181 52 A CA 2.039 53.913 52.037 -0.272 0.000 0.627 52 A CB -1.097 18.157 19.000 0.425 0.000 0.818 52 A HN 0.473 nan 8.150 nan 0.000 0.445 53 R N -0.363 120.096 120.500 -0.067 0.000 2.159 53 R HA -0.137 4.204 4.340 0.001 0.000 0.237 53 R C 1.568 177.803 176.300 -0.108 0.000 1.131 53 R CA 1.909 57.967 56.100 -0.070 0.000 0.982 53 R CB -0.280 30.025 30.300 0.009 0.000 0.868 53 R HN 0.667 nan 8.270 nan 0.000 0.453 54 T N -4.014 110.448 114.554 -0.154 0.000 3.085 54 T HA 0.130 4.480 4.350 0.001 0.000 0.264 54 T C 0.996 175.574 174.700 -0.203 0.000 1.019 54 T CA 0.277 62.297 62.100 -0.133 0.000 0.910 54 T CB 0.793 69.618 68.868 -0.073 0.000 1.059 54 T HN 0.332 nan 8.240 nan 0.000 0.542 55 T N -0.422 113.922 114.554 -0.350 0.000 3.413 55 T HA 0.173 4.524 4.350 0.001 0.000 0.187 55 T C 1.829 176.352 174.700 -0.295 0.000 0.961 55 T CA 0.765 62.641 62.100 -0.373 0.000 1.085 55 T CB -0.271 68.199 68.868 -0.663 0.000 1.345 55 T HN 0.273 nan 8.240 nan 0.000 0.326 56 V N 0.422 120.091 119.914 -0.408 0.000 2.951 56 V HA 0.380 4.500 4.120 0.001 0.000 0.255 56 V C 1.296 177.336 176.094 -0.090 0.000 1.088 56 V CA 1.159 63.348 62.300 -0.186 0.000 1.109 56 V CB -0.407 31.345 31.823 -0.120 0.000 0.724 56 V HN 0.534 nan 8.190 nan 0.000 0.471 57 S N -0.159 115.476 115.700 -0.108 0.000 2.835 57 S HA 0.264 4.735 4.470 0.001 0.000 0.248 57 S C 1.058 175.582 174.600 -0.127 0.000 1.070 57 S CA 0.044 58.210 58.200 -0.056 0.000 1.090 57 S CB 0.414 63.646 63.200 0.053 0.000 0.978 57 S HN 0.704 nan 8.310 nan 0.000 0.510 58 E N 1.963 122.088 120.200 -0.125 0.000 2.160 58 E HA -0.126 4.225 4.350 0.001 0.000 0.195 58 E C 1.224 177.763 176.600 -0.101 0.000 0.991 58 E CA 1.083 57.416 56.400 -0.113 0.000 0.810 58 E CB -0.044 29.599 29.700 -0.096 0.000 0.742 58 E HN 0.533 nan 8.360 nan 0.000 0.466 59 G N -0.169 108.571 108.800 -0.101 0.000 4.547 59 G HA2 0.542 4.503 3.960 0.001 0.000 0.301 59 G HA3 0.542 4.503 3.960 0.001 0.000 0.301 59 G C -0.533 174.289 174.900 -0.129 0.000 1.240 59 G CA 0.123 45.166 45.100 -0.095 0.000 0.970 59 G HN 0.275 nan 8.290 nan 0.000 0.574 60 A N -0.189 122.506 122.820 -0.210 0.000 2.295 60 A HA 0.882 5.202 4.320 0.001 0.000 0.318 60 A C 0.977 178.304 177.584 -0.429 0.000 1.134 60 A CA 0.151 52.031 52.037 -0.262 0.000 0.827 60 A CB 0.973 19.811 19.000 -0.270 0.000 1.136 60 A HN 0.544 nan 8.150 nan 0.000 0.493 61 G N -0.826 107.784 108.800 -0.316 0.000 2.546 61 G HA2 0.452 4.413 3.960 0.001 0.000 0.239 61 G HA3 0.452 4.413 3.960 0.001 0.000 0.239 61 G C -0.424 174.118 174.900 -0.597 0.000 1.476 61 G CA -0.122 44.805 45.100 -0.288 0.000 1.064 61 G HN 0.557 nan 8.290 nan 0.000 0.561 62 F N 0.080 120.042 119.950 0.021 0.000 2.815 62 F HA 0.247 4.774 4.527 0.001 0.000 0.323 62 F C 1.343 177.173 175.800 0.051 0.000 1.151 62 F CA -0.464 57.559 58.000 0.037 0.000 1.191 62 F CB -0.006 39.021 39.000 0.045 0.000 1.069 62 F HN 0.394 nan 8.300 nan 0.000 0.514 63 T N -2.620 112.022 114.554 0.147 0.000 2.856 63 T HA 0.106 4.457 4.350 0.001 0.000 0.306 63 T C 1.509 176.264 174.700 0.093 0.000 1.062 63 T CA -0.473 61.691 62.100 0.107 0.000 1.083 63 T CB 1.336 70.239 68.868 0.059 0.000 0.984 63 T HN 0.388 nan 8.240 nan 0.000 0.542 64 R N 0.755 121.296 120.500 0.069 0.000 2.127 64 R HA -0.120 4.221 4.340 0.001 0.000 0.238 64 R C 2.182 178.492 176.300 0.016 0.000 1.134 64 R CA 1.721 57.844 56.100 0.039 0.000 0.975 64 R CB -0.131 30.139 30.300 -0.051 0.000 0.865 64 R HN 0.856 nan 8.270 nan 0.000 0.447 65 E N -0.164 120.040 120.200 0.008 0.000 2.216 65 E HA -0.191 4.160 4.350 0.001 0.000 0.192 65 E C 1.571 178.180 176.600 0.016 0.000 0.988 65 E CA 0.849 57.249 56.400 0.001 0.000 0.834 65 E CB -0.111 29.584 29.700 -0.007 0.000 0.772 65 E HN 0.408 nan 8.360 nan 0.000 0.479 66 E N 1.694 121.906 120.200 0.019 0.000 2.072 66 E HA -0.085 4.266 4.350 0.001 0.000 0.191 66 E C 2.184 178.806 176.600 0.037 0.000 0.985 66 E CA 0.994 57.395 56.400 0.002 0.000 0.801 66 E CB 0.074 29.751 29.700 -0.038 0.000 0.750 66 E HN 0.124 nan 8.360 nan 0.000 0.452 67 R N -0.075 120.470 120.500 0.076 0.000 2.096 67 R HA -0.094 4.247 4.340 0.001 0.000 0.235 67 R C 2.510 178.922 176.300 0.187 0.000 1.127 67 R CA 1.245 57.444 56.100 0.164 0.000 0.968 67 R CB -0.391 30.035 30.300 0.210 0.000 0.861 67 R HN 0.261 nan 8.270 nan 0.000 0.440 68 L N 0.301 121.587 121.223 0.106 0.000 2.017 68 L HA -0.199 4.141 4.340 0.001 0.000 0.208 68 L C 2.684 179.587 176.870 0.056 0.000 1.073 68 L CA 1.421 56.299 54.840 0.063 0.000 0.745 68 L CB -0.300 41.770 42.059 0.018 0.000 0.894 68 L HN 0.194 nan 8.230 nan 0.000 0.432 69 R N -1.138 119.397 120.500 0.058 0.000 2.103 69 R HA -0.275 4.066 4.340 0.001 0.000 0.242 69 R C 2.282 178.632 176.300 0.083 0.000 1.142 69 R CA 1.997 58.129 56.100 0.052 0.000 0.960 69 R CB -0.501 29.820 30.300 0.036 0.000 0.858 69 R HN 0.458 nan 8.270 nan 0.000 0.439 70 H N 0.538 119.608 119.070 -0.001 0.000 2.326 70 H HA -0.048 4.509 4.556 0.001 0.000 0.301 70 H C 1.905 177.227 175.328 -0.010 0.000 1.081 70 H CA 1.717 57.761 56.048 -0.006 0.000 1.334 70 H CB -0.310 29.449 29.762 -0.005 0.000 1.385 70 H HN 0.079 nan 8.280 nan 0.000 0.504 71 L N 0.215 121.327 121.223 -0.184 0.000 2.083 71 L HA -0.145 4.196 4.340 0.001 0.000 0.209 71 L C 2.729 179.511 176.870 -0.148 0.000 1.083 71 L CA 1.768 56.464 54.840 -0.240 0.000 0.752 71 L CB -0.459 41.568 42.059 -0.054 0.000 0.899 71 L HN 0.336 nan 8.230 nan 0.000 0.433 72 K N 0.680 121.049 120.400 -0.052 0.000 2.097 72 K HA -0.235 4.086 4.320 0.001 0.000 0.206 72 K C 2.318 178.997 176.600 0.132 0.000 1.049 72 K CA 1.330 57.633 56.287 0.027 0.000 0.933 72 K CB 0.001 32.545 32.500 0.074 0.000 0.717 72 K HN 0.104 nan 8.250 nan 0.000 0.442 73 R N 0.452 120.997 120.500 0.075 0.000 2.081 73 R HA -0.091 4.250 4.340 0.001 0.000 0.235 73 R C 2.115 178.483 176.300 0.113 0.000 1.131 73 R CA 1.373 57.542 56.100 0.114 0.000 0.960 73 R CB -0.130 30.209 30.300 0.065 0.000 0.856 73 R HN 0.178 nan 8.270 nan 0.000 0.436 74 I N 1.208 121.755 120.570 -0.039 0.000 2.226 74 I HA -0.185 3.986 4.170 0.001 0.000 0.245 74 I C 2.465 178.643 176.117 0.102 0.000 1.100 74 I CA 1.504 62.795 61.300 -0.016 0.000 1.374 74 I CB -1.534 36.261 38.000 -0.342 0.000 1.057 74 I HN 0.315 nan 8.210 nan 0.000 0.413 75 A N -0.367 122.470 122.820 0.027 0.000 1.940 75 A HA -0.237 4.084 4.320 0.001 0.000 0.219 75 A C 2.199 179.728 177.584 -0.091 0.000 1.176 75 A CA 1.493 53.493 52.037 -0.062 0.000 0.631 75 A CB -1.067 17.789 19.000 -0.240 0.000 0.814 75 A HN 0.505 nan 8.150 nan 0.000 0.446 76 W N -0.234 121.069 121.300 0.005 0.000 2.409 76 W HA 0.017 4.678 4.660 0.001 0.000 0.299 76 W C 2.075 178.625 176.519 0.051 0.000 1.203 76 W CA 0.921 58.276 57.345 0.018 0.000 1.298 76 W CB -0.189 29.274 29.460 0.005 0.000 1.127 76 W HN 0.234 nan 8.180 nan 0.000 0.528 77 I N -0.047 120.704 120.570 0.301 0.000 2.226 77 I HA -0.306 3.864 4.170 0.001 0.000 0.245 77 I C 2.534 178.759 176.117 0.180 0.000 1.100 77 I CA 1.377 62.821 61.300 0.241 0.000 1.374 77 I CB -0.942 37.217 38.000 0.264 0.000 1.057 77 I HN -0.052 nan 8.210 nan 0.000 0.413 78 A N 0.899 123.819 122.820 0.165 0.000 1.902 78 A HA -0.240 4.081 4.320 0.001 0.000 0.217 78 A C 2.446 180.081 177.584 0.084 0.000 1.181 78 A CA 1.792 53.912 52.037 0.139 0.000 0.623 78 A CB -0.630 18.493 19.000 0.205 0.000 0.818 78 A HN 0.389 nan 8.150 nan 0.000 0.443 79 R N -0.924 119.593 120.500 0.029 0.000 2.081 79 R HA -0.102 4.239 4.340 0.001 0.000 0.235 79 R C 1.808 178.132 176.300 0.040 0.000 1.131 79 R CA 1.508 57.586 56.100 -0.037 0.000 0.960 79 R CB -0.393 29.756 30.300 -0.252 0.000 0.856 79 R HN 0.346 nan 8.270 nan 0.000 0.436 80 L N 0.992 122.284 121.223 0.116 0.000 2.017 80 L HA -0.129 4.212 4.340 0.001 0.000 0.208 80 L C 2.295 179.219 176.870 0.090 0.000 1.073 80 L CA 1.555 56.474 54.840 0.131 0.000 0.745 80 L CB -0.640 41.523 42.059 0.174 0.000 0.894 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 L N -1.391 119.882 121.223 0.084 0.000 2.027 81 L HA -0.189 4.151 4.340 0.001 0.000 0.206 81 L C 2.606 179.503 176.870 0.045 0.000 1.074 81 L CA 1.239 56.115 54.840 0.060 0.000 0.745 81 L CB -0.739 41.351 42.059 0.052 0.000 0.898 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 A N 0.849 123.694 122.820 0.042 0.000 1.933 82 A HA -0.208 4.113 4.320 0.001 0.000 0.218 82 A C 2.293 179.891 177.584 0.024 0.000 1.175 82 A CA 1.631 53.684 52.037 0.028 0.000 0.628 82 A CB -0.599 18.418 19.000 0.027 0.000 0.814 82 A HN 0.540 nan 8.150 nan 0.000 0.444 83 R N -0.684 119.833 120.500 0.029 0.000 2.316 83 R HA 0.045 4.385 4.340 0.001 0.000 0.202 83 R C 0.048 176.367 176.300 0.032 0.000 1.029 83 R CA 1.245 57.361 56.100 0.027 0.000 1.018 83 R CB -0.381 29.939 30.300 0.032 0.000 0.888 83 R HN 0.359 nan 8.270 nan 0.000 0.471 84 N N 0.495 119.217 118.700 0.036 0.000 2.321 84 N HA 0.097 4.837 4.740 0.001 0.000 0.242 84 N C 0.120 175.650 175.510 0.033 0.000 1.141 84 N CA 0.681 53.753 53.050 0.036 0.000 0.864 84 N CB 1.493 40.005 38.487 0.041 0.000 1.100 84 N HN 0.542 nan 8.380 nan 0.000 0.510 85 G N 0.037 108.856 108.800 0.031 0.000 2.157 85 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 85 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 85 G C 0.047 174.970 174.900 0.038 0.000 0.979 85 G CA 0.036 45.158 45.100 0.036 0.000 0.650 85 G HN 0.189 nan 8.290 nan 0.000 0.529 86 V N 1.625 121.556 119.914 0.028 0.000 2.567 86 V HA 0.524 4.644 4.120 0.001 0.000 0.289 86 V C 1.012 177.103 176.094 -0.004 0.000 1.049 86 V CA -0.667 61.645 62.300 0.020 0.000 0.969 86 V CB 1.778 33.612 31.823 0.017 0.000 0.995 86 V HN 0.281 nan 8.190 nan 0.000 0.471 87 I N 4.559 125.114 120.570 -0.025 0.000 2.322 87 I HA 0.217 4.387 4.170 0.001 0.000 0.292 87 I C -0.396 175.691 176.117 -0.051 0.000 1.060 87 I CA -0.182 61.077 61.300 -0.068 0.000 1.309 87 I CB 1.196 39.116 38.000 -0.134 0.000 1.415 87 I HN 0.312 nan 8.210 nan 0.000 0.492 88 V N 8.216 128.110 119.914 -0.034 0.000 2.333 88 V HA 0.361 4.482 4.120 0.001 0.000 0.274 88 V C 0.196 176.271 176.094 -0.032 0.000 1.028 88 V CA -0.427 61.861 62.300 -0.019 0.000 0.851 88 V CB 1.106 32.949 31.823 0.035 0.000 1.000 88 V HN 0.468 nan 8.190 nan 0.000 0.456 89 I N 4.528 125.059 120.570 -0.066 0.000 2.312 89 I HA 0.378 4.548 4.170 0.001 0.000 0.290 89 I C -0.168 175.878 176.117 -0.118 0.000 1.008 89 I CA 0.014 61.257 61.300 -0.095 0.000 1.226 89 I CB 1.059 38.995 38.000 -0.107 0.000 1.371 89 I HN 0.535 nan 8.210 nan 0.000 0.468 90 C N 4.026 123.235 119.300 -0.152 0.000 2.382 90 C HA 0.578 5.039 4.460 0.001 0.000 0.327 90 C C 0.513 175.207 174.990 -0.494 0.000 1.250 90 C CA -0.543 58.323 59.018 -0.254 0.000 1.707 90 C CB 1.136 28.718 27.740 -0.263 0.000 2.272 90 C HN 0.760 nan 8.230 nan 0.000 0.506 91 S N 2.718 118.050 115.700 -0.613 0.000 2.664 91 S HA 0.770 5.241 4.470 0.001 0.000 0.262 91 S C -1.155 172.980 174.600 -0.775 0.000 1.229 91 S CA -0.276 57.584 58.200 -0.567 0.000 1.151 91 S CB -0.143 62.821 63.200 -0.393 0.000 1.054 91 S HN 0.552 nan 8.310 nan 0.000 0.483 92 F N 1.612 121.377 119.950 -0.309 0.000 2.640 92 F HA 0.551 5.079 4.527 0.001 0.000 0.324 92 F C 0.043 175.895 175.800 0.087 0.000 1.077 92 F CA -1.040 56.930 58.000 -0.050 0.000 0.965 92 F CB 1.610 40.616 39.000 0.009 0.000 1.351 92 F HN 0.221 nan 8.300 nan 0.000 0.487 93 V N 2.443 122.607 119.914 0.417 0.000 2.356 93 V HA 0.490 4.611 4.120 0.001 0.000 0.258 93 V C -0.561 175.777 176.094 0.406 0.000 1.065 93 V CA 0.078 62.572 62.300 0.322 0.000 0.935 93 V CB 0.063 32.046 31.823 0.267 0.000 1.061 93 V HN 0.713 nan 8.190 nan 0.000 0.484 94 S N 6.800 122.747 115.700 0.411 0.000 2.359 94 S HA 0.438 4.909 4.470 0.001 0.000 0.148 94 S C -1.701 173.083 174.600 0.307 0.000 1.610 94 S CA -0.627 57.822 58.200 0.416 0.000 1.274 94 S CB 1.286 64.847 63.200 0.601 0.000 1.380 94 S HN 0.659 nan 8.310 nan 0.000 0.380 95 P HA -0.068 nan 4.420 nan 0.000 0.222 95 P C -0.341 176.717 177.300 -0.403 0.000 1.147 95 P CA 0.762 63.812 63.100 -0.084 0.000 0.790 95 P CB -0.192 31.393 31.700 -0.192 0.000 0.780 96 Y N 0.562 120.856 120.300 -0.010 0.000 2.327 96 Y HA 0.210 4.761 4.550 0.001 0.000 0.336 96 Y C 1.985 177.837 175.900 -0.079 0.000 1.035 96 Y CA -0.361 57.703 58.100 -0.061 0.000 1.165 96 Y CB 0.621 39.071 38.460 -0.018 0.000 1.181 96 Y HN -0.247 nan 8.280 nan 0.000 0.494 97 K N 1.158 121.567 120.400 0.015 0.000 2.044 97 K HA -0.279 4.041 4.320 0.001 0.000 0.210 97 K C 2.152 178.740 176.600 -0.021 0.000 1.049 97 K CA 1.652 57.918 56.287 -0.036 0.000 0.927 97 K CB -0.020 32.442 32.500 -0.063 0.000 0.713 97 K HN 0.678 nan 8.250 nan 0.000 0.443 98 Q N 1.130 120.932 119.800 0.003 0.000 2.077 98 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 98 Q C 2.013 177.983 176.000 -0.051 0.000 0.989 98 Q CA 2.146 57.929 55.803 -0.034 0.000 0.853 98 Q CB -0.216 28.501 28.738 -0.036 0.000 0.907 98 Q HN 0.326 nan 8.270 nan 0.000 0.418 99 A N 1.280 124.101 122.820 0.002 0.000 1.877 99 A HA -0.175 4.146 4.320 0.001 0.000 0.216 99 A C 2.208 179.729 177.584 -0.104 0.000 1.186 99 A CA 1.533 53.562 52.037 -0.014 0.000 0.620 99 A CB -0.518 18.543 19.000 0.101 0.000 0.822 99 A HN 0.432 nan 8.150 nan 0.000 0.443 100 R N -0.321 120.124 120.500 -0.090 0.000 2.115 100 R HA -0.076 4.265 4.340 0.001 0.000 0.230 100 R C 1.833 177.945 176.300 -0.313 0.000 1.111 100 R CA 1.429 57.397 56.100 -0.220 0.000 0.976 100 R CB -0.457 29.799 30.300 -0.073 0.000 0.870 100 R HN 0.699 nan 8.270 nan 0.000 0.445 101 N N 0.463 119.034 118.700 -0.216 0.000 2.188 101 N HA -0.123 4.618 4.740 0.001 0.000 0.184 101 N C 1.909 177.240 175.510 -0.298 0.000 1.018 101 N CA 0.693 53.600 53.050 -0.239 0.000 0.858 101 N CB -0.039 38.359 38.487 -0.149 0.000 0.989 101 N HN 0.108 nan 8.380 nan 0.000 0.426 102 M N 1.355 120.804 119.600 -0.253 0.000 2.175 102 M HA -0.085 4.396 4.480 0.001 0.000 0.264 102 M C 1.740 177.827 176.300 -0.355 0.000 1.063 102 M CA 1.327 56.481 55.300 -0.242 0.000 1.119 102 M CB -0.306 32.197 32.600 -0.162 0.000 1.377 102 M HN -0.046 nan 8.290 nan 0.000 0.415 103 V N 0.784 120.416 119.914 -0.471 0.000 2.307 103 V HA -0.264 3.856 4.120 0.001 0.000 0.245 103 V C 2.627 178.186 176.094 -0.892 0.000 1.045 103 V CA 2.196 64.112 62.300 -0.640 0.000 1.024 103 V CB -0.967 30.327 31.823 -0.883 0.000 0.651 103 V HN 0.545 nan 8.190 nan 0.000 0.449 104 R N 0.117 119.901 120.500 -1.194 0.000 2.096 104 R HA -0.214 4.127 4.340 0.001 0.000 0.240 104 R C 2.527 178.362 176.300 -0.776 0.000 1.139 104 R CA 1.911 57.100 56.100 -1.517 0.000 0.952 104 R CB -0.275 29.416 30.300 -1.016 0.000 0.854 104 R HN 0.423 nan 8.270 nan 0.000 0.436 105 R N 0.164 120.354 120.500 -0.516 0.000 2.083 105 R HA -0.148 4.193 4.340 0.001 0.000 0.237 105 R C 2.435 178.528 176.300 -0.344 0.000 1.137 105 R CA 2.010 57.906 56.100 -0.341 0.000 0.951 105 R CB -0.505 29.645 30.300 -0.250 0.000 0.851 105 R HN 0.341 nan 8.270 nan 0.000 0.434 106 I N 0.299 120.622 120.570 -0.412 0.000 2.208 106 I HA -0.276 3.895 4.170 0.001 0.000 0.245 106 I C 2.331 178.146 176.117 -0.503 0.000 1.097 106 I CA 1.221 62.219 61.300 -0.503 0.000 1.363 106 I CB -0.228 37.394 38.000 -0.631 0.000 1.051 106 I HN -0.011 nan 8.210 nan 0.000 0.413 107 V N 0.535 120.188 119.914 -0.435 0.000 2.307 107 V HA -0.239 3.882 4.120 0.001 0.000 0.245 107 V C 2.299 178.280 176.094 -0.189 0.000 1.045 107 V CA 1.806 63.948 62.300 -0.264 0.000 1.024 107 V CB -0.652 31.123 31.823 -0.081 0.000 0.651 107 V HN 0.428 nan 8.190 nan 0.000 0.449 108 E N -0.075 119.999 120.200 -0.210 0.000 2.150 108 E HA -0.265 4.086 4.350 0.001 0.000 0.193 108 E C 2.193 178.718 176.600 -0.124 0.000 0.985 108 E CA 1.166 57.486 56.400 -0.133 0.000 0.814 108 E CB -0.110 29.506 29.700 -0.140 0.000 0.752 108 E HN 0.740 nan 8.360 nan 0.000 0.466 109 E N 1.524 121.626 120.200 -0.163 0.000 2.070 109 E HA -0.278 4.073 4.350 0.001 0.000 0.197 109 E C 1.873 178.413 176.600 -0.100 0.000 1.004 109 E CA 1.402 57.724 56.400 -0.128 0.000 0.805 109 E CB 0.028 29.634 29.700 -0.156 0.000 0.744 109 E HN 0.032 nan 8.360 nan 0.000 0.451 110 E N -0.465 119.659 120.200 -0.126 0.000 2.472 110 E HA -0.055 4.295 4.350 0.001 0.000 0.200 110 E C 0.911 177.481 176.600 -0.049 0.000 1.046 110 E CA 1.012 57.364 56.400 -0.081 0.000 0.871 110 E CB -0.216 29.425 29.700 -0.099 0.000 0.806 110 E HN 0.501 nan 8.360 nan 0.000 0.533 111 G N 0.014 108.782 108.800 -0.053 0.000 2.136 111 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 111 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 111 G C 0.164 175.051 174.900 -0.022 0.000 0.989 111 G CA 0.221 45.302 45.100 -0.033 0.000 0.682 111 G HN 0.276 nan 8.290 nan 0.000 0.522 112 I N 1.505 122.061 120.570 -0.024 0.000 2.365 112 I HA 0.287 4.458 4.170 0.001 0.000 0.291 112 I C -1.871 174.265 176.117 0.030 0.000 1.004 112 I CA -2.358 58.942 61.300 0.000 0.000 1.311 112 I CB 1.369 39.371 38.000 0.002 0.000 1.401 112 I HN -0.151 nan 8.210 nan 0.000 0.491 113 P HA 0.000 nan 4.420 nan 0.000 0.267 113 P C -1.011 176.356 177.300 0.111 0.000 1.205 113 P CA 0.213 63.340 63.100 0.046 0.000 0.765 113 P CB 0.220 31.921 31.700 0.001 0.000 0.828 114 F N 4.727 124.655 119.950 -0.035 0.000 2.434 114 F HA 0.408 4.936 4.527 0.001 0.000 0.355 114 F C -0.993 174.810 175.800 0.005 0.000 1.115 114 F CA -0.802 57.188 58.000 -0.017 0.000 1.010 114 F CB 0.685 39.651 39.000 -0.056 0.000 1.234 114 F HN 0.045 nan 8.300 nan 0.000 0.439 115 L N 5.866 126.905 121.223 -0.307 0.000 2.259 115 L HA 0.343 4.684 4.340 0.001 0.000 0.288 115 L C -0.074 176.634 176.870 -0.270 0.000 1.051 115 L CA -0.432 54.287 54.840 -0.202 0.000 0.824 115 L CB 1.155 43.126 42.059 -0.148 0.000 1.206 115 L HN 0.601 nan 8.230 nan 0.000 0.429 116 E N 4.617 124.764 120.200 -0.089 0.000 2.105 116 E HA 0.240 4.591 4.350 0.001 0.000 0.285 116 E C -0.728 175.932 176.600 0.099 0.000 1.055 116 E CA -0.634 55.800 56.400 0.057 0.000 0.843 116 E CB 0.663 30.489 29.700 0.209 0.000 1.067 116 E HN 0.374 nan 8.360 nan 0.000 0.398 117 I N 5.704 126.341 120.570 0.112 0.000 2.312 117 I HA 0.089 4.260 4.170 0.001 0.000 0.290 117 I C -0.522 175.733 176.117 0.230 0.000 1.008 117 I CA -0.805 60.566 61.300 0.118 0.000 1.226 117 I CB 0.261 38.283 38.000 0.037 0.000 1.371 117 I HN 0.571 nan 8.210 nan 0.000 0.468 118 Y N 7.510 127.867 120.300 0.095 0.000 2.452 118 Y HA 0.320 4.871 4.550 0.001 0.000 0.348 118 Y C -0.216 175.728 175.900 0.074 0.000 0.985 118 Y CA -0.990 57.181 58.100 0.117 0.000 1.214 118 Y CB 0.872 39.415 38.460 0.138 0.000 1.136 118 Y HN 0.270 nan 8.280 nan 0.000 0.523 119 V N 8.142 128.067 119.914 0.019 0.000 2.339 119 V HA 0.165 4.286 4.120 0.001 0.000 0.261 119 V C 0.114 175.943 176.094 -0.441 0.000 1.058 119 V CA -0.723 61.477 62.300 -0.167 0.000 0.897 119 V CB 0.237 32.019 31.823 -0.069 0.000 1.052 119 V HN 0.631 nan 8.190 nan 0.000 0.480 120 K N 4.269 124.283 120.400 -0.644 0.000 2.248 120 K HA 0.721 5.042 4.320 0.001 0.000 0.281 120 K C -0.400 176.012 176.600 -0.313 0.000 1.054 120 K CA -0.187 55.664 56.287 -0.726 0.000 0.903 120 K CB 0.951 32.972 32.500 -0.797 0.000 1.077 120 K HN 0.782 nan 8.250 nan 0.000 0.474 121 A N 2.866 125.554 122.820 -0.220 0.000 2.513 121 A HA 0.338 4.659 4.320 0.001 0.000 0.296 121 A C -0.662 176.878 177.584 -0.072 0.000 1.052 121 A CA -0.830 51.135 52.037 -0.120 0.000 0.714 121 A CB 1.122 20.055 19.000 -0.111 0.000 1.279 121 A HN 0.796 nan 8.150 nan 0.000 0.397 122 S N 2.108 117.788 115.700 -0.032 0.000 2.600 122 S HA 0.371 4.841 4.470 0.001 0.000 0.265 122 S C 1.225 175.819 174.600 -0.010 0.000 1.325 122 S CA -0.184 58.014 58.200 -0.002 0.000 1.002 122 S CB 0.579 63.786 63.200 0.012 0.000 0.921 122 S HN 1.073 nan 8.310 nan 0.000 0.554 123 L N 0.755 121.980 121.223 0.003 0.000 2.012 123 L HA -0.140 4.201 4.340 0.001 0.000 0.210 123 L C 2.636 179.527 176.870 0.034 0.000 1.073 123 L CA 1.983 56.825 54.840 0.002 0.000 0.748 123 L CB -0.702 41.366 42.059 0.015 0.000 0.891 123 L HN 0.878 nan 8.230 nan 0.000 0.431 124 E N -0.564 119.657 120.200 0.035 0.000 2.150 124 E HA -0.287 4.063 4.350 0.001 0.000 0.193 124 E C 1.889 178.513 176.600 0.040 0.000 0.985 124 E CA 1.167 57.592 56.400 0.042 0.000 0.814 124 E CB 0.056 29.776 29.700 0.032 0.000 0.752 124 E HN 0.426 nan 8.360 nan 0.000 0.466 125 E N 0.887 121.102 120.200 0.025 0.000 2.072 125 E HA -0.151 4.200 4.350 0.001 0.000 0.191 125 E C 2.129 178.747 176.600 0.030 0.000 0.985 125 E CA 1.454 57.864 56.400 0.017 0.000 0.801 125 E CB -0.064 29.635 29.700 -0.002 0.000 0.750 125 E HN 0.207 nan 8.360 nan 0.000 0.452 126 V N -0.960 118.976 119.914 0.036 0.000 2.667 126 V HA -0.103 4.017 4.120 0.001 0.000 0.252 126 V C 2.304 178.483 176.094 0.141 0.000 1.065 126 V CA 1.489 63.831 62.300 0.071 0.000 1.083 126 V CB -0.593 31.259 31.823 0.049 0.000 0.692 126 V HN 0.222 nan 8.190 nan 0.000 0.468 127 I N 0.087 120.746 120.570 0.150 0.000 2.202 127 I HA -0.144 4.027 4.170 0.001 0.000 0.242 127 I C 2.989 179.155 176.117 0.082 0.000 1.091 127 I CA 1.815 63.205 61.300 0.151 0.000 1.368 127 I CB -0.345 37.739 38.000 0.140 0.000 1.058 127 I HN 0.186 nan 8.210 nan 0.000 0.410 128 R N 0.647 121.185 120.500 0.064 0.000 2.105 128 R HA -0.156 4.185 4.340 0.001 0.000 0.239 128 R C 2.446 178.768 176.300 0.038 0.000 1.135 128 R CA 1.427 57.553 56.100 0.045 0.000 0.967 128 R CB -0.104 30.215 30.300 0.033 0.000 0.861 128 R HN 0.267 nan 8.270 nan 0.000 0.442 129 R N -0.649 119.875 120.500 0.039 0.000 2.081 129 R HA -0.110 4.231 4.340 0.001 0.000 0.235 129 R C 0.325 176.642 176.300 0.029 0.000 1.131 129 R CA 1.370 57.488 56.100 0.029 0.000 0.960 129 R CB -0.047 30.271 30.300 0.029 0.000 0.856 129 R HN 0.074 nan 8.270 nan 0.000 0.436 130 D N -1.014 119.410 120.400 0.040 0.000 2.607 130 D HA 0.186 4.826 4.640 0.001 0.000 0.318 130 D C -2.075 174.241 176.300 0.026 0.000 1.212 130 D CA -2.235 51.781 54.000 0.028 0.000 0.861 130 D CB 1.068 41.886 40.800 0.030 0.000 1.064 130 D HN -0.177 nan 8.370 nan 0.000 0.500 131 P HA -0.183 nan 4.420 nan 0.000 0.214 131 P C 1.385 178.765 177.300 0.134 0.000 1.163 131 P CA 1.176 64.340 63.100 0.107 0.000 0.889 131 P CB 0.324 32.064 31.700 0.066 0.000 0.790 132 K N -0.493 119.927 120.400 0.032 0.000 2.059 132 K HA -0.162 4.159 4.320 0.001 0.000 0.212 132 K C 2.203 178.826 176.600 0.038 0.000 1.050 132 K CA 2.063 58.356 56.287 0.009 0.000 0.927 132 K CB -1.094 31.392 32.500 -0.024 0.000 0.714 132 K HN 0.116 nan 8.250 nan 0.000 0.447 133 G N 1.470 110.273 108.800 0.005 0.000 2.408 133 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 133 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 133 G C 1.459 176.296 174.900 -0.105 0.000 1.150 133 G CA 0.558 45.636 45.100 -0.036 0.000 0.776 133 G HN 0.308 nan 8.290 nan 0.000 0.542 134 L N -0.880 120.265 121.223 -0.130 0.000 1.994 134 L HA -0.102 4.238 4.340 0.001 0.000 0.208 134 L C 2.676 179.440 176.870 -0.177 0.000 1.071 134 L CA 1.663 56.337 54.840 -0.275 0.000 0.745 134 L CB -0.358 41.566 42.059 -0.225 0.000 0.892 134 L HN 0.309 nan 8.230 nan 0.000 0.431 135 Y N 0.370 120.589 120.300 -0.135 0.000 2.165 135 Y HA -0.336 4.215 4.550 0.001 0.000 0.286 135 Y C 2.812 178.660 175.900 -0.087 0.000 1.155 135 Y CA 2.185 60.229 58.100 -0.095 0.000 1.164 135 Y CB -0.187 38.233 38.460 -0.067 0.000 0.978 135 Y HN 0.201 nan 8.280 nan 0.000 0.513 136 K N 0.666 121.109 120.400 0.070 0.000 2.057 136 K HA -0.185 4.135 4.320 0.001 0.000 0.206 136 K C 1.806 178.388 176.600 -0.029 0.000 1.050 136 K CA 1.502 57.800 56.287 0.018 0.000 0.935 136 K CB -0.037 32.467 32.500 0.006 0.000 0.715 136 K HN 0.225 nan 8.250 nan 0.000 0.439 137 K N 0.050 120.403 120.400 -0.077 0.000 2.097 137 K HA -0.073 4.247 4.320 0.001 0.000 0.205 137 K C 2.162 178.704 176.600 -0.096 0.000 1.050 137 K CA 1.138 57.368 56.287 -0.095 0.000 0.938 137 K CB -0.107 32.303 32.500 -0.149 0.000 0.718 137 K HN 0.170 nan 8.250 nan 0.000 0.442 138 A N 1.622 124.368 122.820 -0.124 0.000 1.877 138 A HA -0.123 4.198 4.320 0.001 0.000 0.216 138 A C 2.154 179.695 177.584 -0.072 0.000 1.186 138 A CA 1.234 53.200 52.037 -0.120 0.000 0.620 138 A CB -0.716 18.171 19.000 -0.188 0.000 0.822 138 A HN 0.142 nan 8.150 nan 0.000 0.443 139 L N -0.034 121.164 121.223 -0.043 0.000 2.083 139 L HA -0.183 4.158 4.340 0.001 0.000 0.209 139 L C 2.220 179.081 176.870 -0.015 0.000 1.083 139 L CA 1.835 56.668 54.840 -0.012 0.000 0.752 139 L CB -0.428 41.646 42.059 0.025 0.000 0.899 139 L HN 0.557 nan 8.230 nan 0.000 0.433 140 K N 0.196 120.584 120.400 -0.020 0.000 2.437 140 K HA 0.175 4.496 4.320 0.001 0.000 0.198 140 K C 1.080 177.664 176.600 -0.027 0.000 1.024 140 K CA 0.606 56.883 56.287 -0.017 0.000 1.148 140 K CB 0.242 32.735 32.500 -0.012 0.000 0.860 140 K HN 0.189 nan 8.250 nan 0.000 0.515 141 G N 3.075 111.853 108.800 -0.038 0.000 2.233 141 G HA2 -0.330 3.630 3.960 0.001 0.000 0.270 141 G HA3 -0.330 3.630 3.960 0.001 0.000 0.270 141 G C 0.013 174.877 174.900 -0.061 0.000 1.011 141 G CA 0.807 45.880 45.100 -0.045 0.000 0.762 141 G HN 0.769 nan 8.290 nan 0.000 0.511 142 E N -0.138 120.022 120.200 -0.067 0.000 2.364 142 E HA 0.549 4.899 4.350 0.001 0.000 0.270 142 E C 0.943 177.479 176.600 -0.107 0.000 1.398 142 E CA -0.669 55.675 56.400 -0.092 0.000 1.721 142 E CB 0.286 29.949 29.700 -0.062 0.000 1.525 142 E HN 0.511 nan 8.360 nan 0.000 0.446 143 L N 0.403 121.565 121.223 -0.102 0.000 2.812 143 L HA 0.165 4.505 4.340 0.001 0.000 0.172 143 L C 0.666 177.470 176.870 -0.109 0.000 1.892 143 L CA -0.492 54.309 54.840 -0.065 0.000 2.525 143 L CB 0.178 42.213 42.059 -0.041 0.000 2.930 143 L HN 0.200 nan 8.230 nan 0.000 0.625 144 E N -0.280 119.890 120.200 -0.051 0.000 3.649 144 E HA -0.305 4.046 4.350 0.001 0.000 0.305 144 E C 0.751 177.290 176.600 -0.103 0.000 0.760 144 E CA 1.296 57.652 56.400 -0.072 0.000 1.038 144 E CB -1.454 28.164 29.700 -0.137 0.000 1.531 144 E HN 0.731 nan 8.360 nan 0.000 0.459 145 N N 0.092 118.732 118.700 -0.100 0.000 2.482 145 N HA -0.056 4.685 4.740 0.001 0.000 0.179 145 N C 0.493 176.072 175.510 0.114 0.000 1.039 145 N CA 0.247 53.269 53.050 -0.047 0.000 0.884 145 N CB -0.279 38.154 38.487 -0.090 0.000 1.113 145 N HN 0.140 nan 8.380 nan 0.000 0.440 146 F N 4.031 123.960 119.950 -0.036 0.000 2.679 146 F HA 0.162 4.689 4.527 0.001 0.000 0.351 146 F C 1.517 177.322 175.800 0.008 0.000 1.279 146 F CA -0.268 57.726 58.000 -0.009 0.000 1.227 146 F CB -0.294 38.693 39.000 -0.023 0.000 1.623 146 F HN 0.116 nan 8.300 nan 0.000 0.666 147 T N -0.577 113.937 114.554 -0.067 0.000 3.098 147 T HA -0.070 4.281 4.350 0.001 0.000 0.266 147 T C 2.295 176.922 174.700 -0.121 0.000 1.145 147 T CA 0.831 62.904 62.100 -0.046 0.000 1.092 147 T CB -0.553 68.320 68.868 0.008 0.000 0.908 147 T HN 0.544 nan 8.240 nan 0.000 0.526 148 G N 1.423 110.028 108.800 -0.325 0.000 2.475 148 G HA2 -0.091 3.870 3.960 0.001 0.000 0.220 148 G HA3 -0.091 3.870 3.960 0.001 0.000 0.220 148 G C 1.367 176.216 174.900 -0.085 0.000 1.125 148 G CA 1.051 45.989 45.100 -0.272 0.000 0.755 148 G HN 0.633 nan 8.290 nan 0.000 0.565 149 I N 0.021 120.577 120.570 -0.022 0.000 3.443 149 I HA 0.006 4.176 4.170 0.001 0.000 0.277 149 I C 2.928 179.069 176.117 0.040 0.000 1.169 149 I CA 1.138 62.458 61.300 0.035 0.000 1.419 149 I CB -0.212 37.836 38.000 0.079 0.000 1.331 149 I HN 0.193 nan 8.210 nan 0.000 0.458 150 T N -2.281 112.302 114.554 0.049 0.000 2.977 150 T HA -0.083 4.268 4.350 0.001 0.000 0.271 150 T C 0.444 175.190 174.700 0.078 0.000 1.105 150 T CA 0.972 63.110 62.100 0.063 0.000 1.116 150 T CB -0.181 68.728 68.868 0.068 0.000 0.878 150 T HN 0.184 nan 8.240 nan 0.000 0.509 151 D N 2.181 122.609 120.400 0.046 0.000 2.752 151 D HA 0.196 4.837 4.640 0.001 0.000 0.242 151 D C -3.001 173.248 176.300 -0.084 0.000 1.295 151 D CA -1.065 52.954 54.000 0.033 0.000 0.846 151 D CB 1.611 42.444 40.800 0.054 0.000 1.454 151 D HN 0.237 nan 8.370 nan 0.000 0.535 152 P HA -0.192 nan 4.420 nan 0.000 0.257 152 P C -0.290 176.939 177.300 -0.118 0.000 1.144 152 P CA 0.248 63.326 63.100 -0.037 0.000 0.761 152 P CB 0.126 31.825 31.700 -0.002 0.000 0.734 153 Y N 3.575 123.782 120.300 -0.155 0.000 2.526 153 Y HA 0.042 4.592 4.550 0.001 0.000 0.330 153 Y C 0.659 176.482 175.900 -0.129 0.000 1.156 153 Y CA 0.202 58.205 58.100 -0.162 0.000 1.419 153 Y CB 0.589 38.997 38.460 -0.086 0.000 1.250 153 Y HN 0.362 nan 8.280 nan 0.000 0.540 154 E N 8.642 128.298 120.200 -0.906 0.000 2.073 154 E HA 0.265 4.616 4.350 0.001 0.000 0.269 154 E C -2.546 173.523 176.600 -0.885 0.000 0.917 154 E CA -2.192 53.829 56.400 -0.631 0.000 0.757 154 E CB 0.786 30.269 29.700 -0.362 0.000 1.111 154 E HN 0.506 nan 8.360 nan 0.000 0.410 155 P HA 0.024 nan 4.420 nan 0.000 0.268 155 P C -2.486 174.556 177.300 -0.430 0.000 1.208 155 P CA -0.985 61.776 63.100 -0.565 0.000 0.777 155 P CB -0.086 31.401 31.700 -0.354 0.000 0.875 156 P HA 0.025 nan 4.420 nan 0.000 0.271 156 P C 0.765 177.990 177.300 -0.126 0.000 1.216 156 P CA 0.246 63.235 63.100 -0.184 0.000 0.771 156 P CB 0.460 32.110 31.700 -0.083 0.000 0.864 157 E N 1.535 121.690 120.200 -0.075 0.000 2.028 157 E HA -0.108 4.243 4.350 0.001 0.000 0.191 157 E C 0.346 176.941 176.600 -0.009 0.000 0.988 157 E CA 1.467 57.842 56.400 -0.041 0.000 0.799 157 E CB -0.133 29.547 29.700 -0.033 0.000 0.755 157 E HN 0.454 nan 8.360 nan 0.000 0.447 158 N N 1.031 119.733 118.700 0.003 0.000 2.762 158 N HA 0.172 4.913 4.740 0.001 0.000 0.252 158 N C -2.634 172.904 175.510 0.046 0.000 1.269 158 N CA -0.957 52.108 53.050 0.027 0.000 0.799 158 N CB 1.937 40.435 38.487 0.020 0.000 1.173 158 N HN -0.021 nan 8.380 nan 0.000 0.516 159 P HA 0.202 nan 4.420 nan 0.000 0.274 159 P C 0.173 177.519 177.300 0.078 0.000 1.237 159 P CA -0.147 63.011 63.100 0.097 0.000 0.793 159 P CB 1.497 33.289 31.700 0.154 0.000 0.977 160 Q N -0.296 119.541 119.800 0.062 0.000 2.432 160 Q HA 0.259 4.599 4.340 0.001 0.000 0.205 160 Q C 0.134 176.136 176.000 0.003 0.000 0.945 160 Q CA 0.744 56.560 55.803 0.022 0.000 0.924 160 Q CB -0.176 28.559 28.738 -0.004 0.000 1.016 160 Q HN 0.325 nan 8.270 nan 0.000 0.503 161 L N -1.746 119.502 121.223 0.041 0.000 2.731 161 L HA 0.408 4.749 4.340 0.001 0.000 0.256 161 L C -1.851 175.093 176.870 0.124 0.000 0.947 161 L CA -0.630 54.227 54.840 0.030 0.000 0.914 161 L CB 1.885 43.889 42.059 -0.092 0.000 1.470 161 L HN -0.309 nan 8.230 nan 0.000 0.421 162 V N 4.470 124.486 119.914 0.171 0.000 2.448 162 V HA 0.531 4.652 4.120 0.001 0.000 0.295 162 V C -0.529 175.659 176.094 0.157 0.000 1.025 162 V CA -0.476 61.925 62.300 0.169 0.000 0.859 162 V CB 1.685 33.611 31.823 0.172 0.000 0.988 162 V HN 0.538 nan 8.190 nan 0.000 0.431 163 L N 4.084 125.340 121.223 0.055 0.000 2.301 163 L HA 0.463 4.803 4.340 0.001 0.000 0.278 163 L C -0.178 176.661 176.870 -0.052 0.000 1.022 163 L CA -0.389 54.493 54.840 0.069 0.000 0.854 163 L CB 1.347 43.445 42.059 0.066 0.000 1.226 163 L HN 0.573 nan 8.230 nan 0.000 0.429 164 D N 2.384 122.761 120.400 -0.039 0.000 2.374 164 D HA 0.009 4.650 4.640 0.001 0.000 0.240 164 D C 1.298 177.549 176.300 -0.082 0.000 1.229 164 D CA -0.073 53.871 54.000 -0.094 0.000 0.895 164 D CB 1.359 42.110 40.800 -0.082 0.000 1.046 164 D HN 0.604 nan 8.370 nan 0.000 0.498 165 T N 0.342 114.838 114.554 -0.096 0.000 3.160 165 T HA 0.044 4.395 4.350 0.001 0.000 0.257 165 T C 1.174 175.834 174.700 -0.066 0.000 1.147 165 T CA 0.503 62.561 62.100 -0.071 0.000 1.064 165 T CB 0.161 68.985 68.868 -0.072 0.000 0.949 165 T HN 0.368 nan 8.240 nan 0.000 0.526 166 E N 0.594 120.750 120.200 -0.073 0.000 2.251 166 E HA 0.091 4.442 4.350 0.001 0.000 0.194 166 E C 2.069 178.628 176.600 -0.068 0.000 0.964 166 E CA 0.455 56.819 56.400 -0.061 0.000 0.868 166 E CB 0.378 30.046 29.700 -0.053 0.000 0.828 166 E HN 0.495 nan 8.360 nan 0.000 0.481 167 S N 0.624 116.272 115.700 -0.086 0.000 2.421 167 S HA 0.060 4.531 4.470 0.001 0.000 0.224 167 S C 0.546 175.057 174.600 -0.148 0.000 1.035 167 S CA 0.359 58.495 58.200 -0.107 0.000 0.953 167 S CB 0.025 63.155 63.200 -0.117 0.000 0.810 167 S HN 0.123 nan 8.310 nan 0.000 0.497 168 N N 0.853 119.455 118.700 -0.163 0.000 2.404 168 N HA 0.432 5.173 4.740 0.001 0.000 0.297 168 N C -0.319 175.137 175.510 -0.090 0.000 1.163 168 N CA -0.462 52.462 53.050 -0.210 0.000 0.864 168 N CB 1.265 39.525 38.487 -0.377 0.000 1.247 168 N HN 0.154 nan 8.380 nan 0.000 0.510 169 T N -1.479 113.044 114.554 -0.053 0.000 2.788 169 T HA 0.218 4.568 4.350 0.001 0.000 0.287 169 T C 1.405 176.128 174.700 0.038 0.000 1.007 169 T CA -0.595 61.504 62.100 -0.002 0.000 1.005 169 T CB 0.417 69.291 68.868 0.010 0.000 1.012 169 T HN 0.220 nan 8.240 nan 0.000 0.530 170 I N 0.526 121.110 120.570 0.023 0.000 2.315 170 I HA -0.074 4.097 4.170 0.001 0.000 0.248 170 I C 2.420 178.560 176.117 0.039 0.000 1.117 170 I CA 1.303 62.618 61.300 0.026 0.000 1.404 170 I CB -1.605 36.399 38.000 0.006 0.000 1.071 170 I HN 0.695 nan 8.210 nan 0.000 0.419 171 E N -0.020 120.202 120.200 0.036 0.000 2.051 171 E HA -0.230 4.121 4.350 0.001 0.000 0.192 171 E C 2.254 178.879 176.600 0.042 0.000 0.991 171 E CA 1.129 57.544 56.400 0.024 0.000 0.799 171 E CB -0.502 29.207 29.700 0.015 0.000 0.748 171 E HN 0.475 nan 8.360 nan 0.000 0.449 172 H N 0.632 119.692 119.070 -0.018 0.000 2.321 172 H HA -0.050 4.506 4.556 0.001 0.000 0.300 172 H C 1.429 176.769 175.328 0.021 0.000 1.087 172 H CA 1.556 57.592 56.048 -0.019 0.000 1.319 172 H CB 0.170 29.901 29.762 -0.052 0.000 1.379 172 H HN 0.077 nan 8.280 nan 0.000 0.501 173 N N 0.401 119.213 118.700 0.186 0.000 2.142 173 N HA -0.110 4.631 4.740 0.001 0.000 0.186 173 N C 2.302 177.874 175.510 0.103 0.000 1.023 173 N CA 1.045 54.198 53.050 0.172 0.000 0.852 173 N CB -0.448 38.127 38.487 0.146 0.000 0.998 173 N HN 0.164 nan 8.380 nan 0.000 0.424 174 V N 0.652 120.600 119.914 0.056 0.000 2.343 174 V HA -0.190 3.931 4.120 0.001 0.000 0.247 174 V C 2.512 178.640 176.094 0.058 0.000 1.051 174 V CA 1.807 64.132 62.300 0.043 0.000 1.036 174 V CB -0.667 31.164 31.823 0.014 0.000 0.654 174 V HN 0.347 nan 8.190 nan 0.000 0.451 175 S N -1.399 114.307 115.700 0.010 0.000 2.382 175 S HA -0.228 4.243 4.470 0.001 0.000 0.228 175 S C 2.005 176.658 174.600 0.089 0.000 1.027 175 S CA 1.567 59.763 58.200 -0.007 0.000 0.991 175 S CB -0.390 62.758 63.200 -0.088 0.000 0.823 175 S HN 0.656 nan 8.310 nan 0.000 0.469 176 Y N 1.580 121.806 120.300 -0.124 0.000 2.200 176 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 176 Y C 2.027 177.920 175.900 -0.012 0.000 1.137 176 Y CA 1.101 59.140 58.100 -0.102 0.000 1.163 176 Y CB -0.522 37.847 38.460 -0.151 0.000 0.988 176 Y HN 0.257 nan 8.280 nan 0.000 0.518 177 L N -1.030 120.217 121.223 0.040 0.000 2.093 177 L HA -0.237 4.104 4.340 0.001 0.000 0.208 177 L C 2.303 179.157 176.870 -0.027 0.000 1.085 177 L CA 1.685 56.495 54.840 -0.051 0.000 0.755 177 L CB -0.631 41.426 42.059 -0.004 0.000 0.904 177 L HN 0.349 nan 8.230 nan 0.000 0.435 178 Y N 0.230 120.485 120.300 -0.075 0.000 2.207 178 Y HA -0.275 4.276 4.550 0.001 0.000 0.287 178 Y C 2.648 178.502 175.900 -0.077 0.000 1.156 178 Y CA 1.932 59.991 58.100 -0.070 0.000 1.182 178 Y CB -0.264 38.171 38.460 -0.041 0.000 0.979 178 Y HN 0.124 nan 8.280 nan 0.000 0.521 179 S N 0.690 116.462 115.700 0.121 0.000 2.383 179 S HA -0.160 4.310 4.470 0.001 0.000 0.227 179 S C 2.050 176.576 174.600 -0.123 0.000 1.026 179 S CA 1.244 59.458 58.200 0.024 0.000 0.981 179 S CB -0.586 62.656 63.200 0.069 0.000 0.818 179 S HN 0.557 nan 8.310 nan 0.000 0.472 180 L N 1.507 122.625 121.223 -0.174 0.000 2.027 180 L HA -0.086 4.255 4.340 0.001 0.000 0.206 180 L C 2.210 178.965 176.870 -0.191 0.000 1.074 180 L CA 1.399 56.125 54.840 -0.190 0.000 0.745 180 L CB -0.530 41.393 42.059 -0.227 0.000 0.898 180 L HN 0.191 nan 8.230 nan 0.000 0.433 181 V N 0.358 120.136 119.914 -0.228 0.000 2.255 181 V HA -0.307 3.814 4.120 0.001 0.000 0.247 181 V C 2.652 178.557 176.094 -0.314 0.000 1.051 181 V CA 1.731 63.871 62.300 -0.268 0.000 1.018 181 V CB -0.601 31.038 31.823 -0.307 0.000 0.641 181 V HN 0.422 nan 8.190 nan 0.000 0.445 182 K N 0.149 120.304 120.400 -0.407 0.000 2.147 182 K HA -0.048 4.273 4.320 0.001 0.000 0.205 182 K C 2.192 178.681 176.600 -0.187 0.000 1.049 182 K CA 1.443 57.520 56.287 -0.351 0.000 0.936 182 K CB -0.665 31.576 32.500 -0.433 0.000 0.722 182 K HN 0.503 nan 8.250 nan 0.000 0.446 183 A N 0.797 123.524 122.820 -0.155 0.000 1.969 183 A HA -0.068 4.253 4.320 0.001 0.000 0.218 183 A C 2.393 179.923 177.584 -0.089 0.000 1.169 183 A CA 1.154 53.133 52.037 -0.096 0.000 0.635 183 A CB -0.247 18.704 19.000 -0.082 0.000 0.810 183 A HN 0.062 nan 8.150 nan 0.000 0.445 184 V N 0.568 120.413 119.914 -0.115 0.000 2.500 184 V HA -0.111 4.010 4.120 0.001 0.000 0.243 184 V C 2.217 178.255 176.094 -0.092 0.000 1.039 184 V CA 1.459 63.702 62.300 -0.095 0.000 1.053 184 V CB -0.528 31.234 31.823 -0.102 0.000 0.695 184 V HN 0.749 nan 8.190 nan 0.000 0.463 185 I N -1.658 118.833 120.570 -0.131 0.000 3.444 185 I HA 0.228 4.398 4.170 0.001 0.000 0.287 185 I C 0.455 176.540 176.117 -0.053 0.000 1.302 185 I CA 0.314 61.544 61.300 -0.117 0.000 1.368 185 I CB -0.521 37.342 38.000 -0.227 0.000 1.048 185 I HN 0.361 nan 8.210 nan 0.000 0.487 186 E N 0.000 120.171 120.200 -0.049 0.000 2.725 186 E HA 0.000 4.351 4.350 0.001 0.000 0.291 186 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 186 E CB 0.000 29.705 29.700 0.008 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440