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 1zpg_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGXPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.730 176.600 0.217 0.000 0.988 6 K CA 0.000 56.364 56.287 0.128 0.000 0.838 6 K CB 0.000 32.629 32.500 0.215 0.000 1.064 7 P HA 0.288 nan 4.420 nan 0.000 0.271 7 P C -0.512 176.816 177.300 0.046 0.000 1.218 7 P CA -0.434 62.718 63.100 0.086 0.000 0.780 7 P CB 0.711 32.439 31.700 0.046 0.000 0.901 8 I N 1.605 122.150 120.570 -0.042 0.000 2.530 8 I HA 0.405 4.574 4.170 -0.002 0.000 0.297 8 I C 0.365 176.410 176.117 -0.120 0.000 1.011 8 I CA -0.844 60.350 61.300 -0.176 0.000 1.107 8 I CB 1.546 39.267 38.000 -0.465 0.000 1.285 8 I HN 0.489 nan 8.210 nan 0.000 0.436 9 E N 5.070 125.209 120.200 -0.102 0.000 2.244 9 E HA 0.499 4.848 4.350 -0.002 0.000 0.260 9 E C -1.545 175.025 176.600 -0.051 0.000 0.884 9 E CA -0.589 55.781 56.400 -0.050 0.000 0.777 9 E CB 1.420 31.115 29.700 -0.008 0.000 1.197 9 E HN 0.335 nan 8.360 nan 0.000 0.416 10 I N 5.353 125.900 120.570 -0.038 0.000 2.441 10 I HA 0.263 4.432 4.170 -0.002 0.000 0.287 10 I C -0.214 175.914 176.117 0.018 0.000 1.049 10 I CA -0.027 61.259 61.300 -0.023 0.000 1.381 10 I CB 0.945 38.928 38.000 -0.028 0.000 1.409 10 I HN 0.542 nan 8.210 nan 0.000 0.523 11 I N 5.572 126.142 120.570 0.000 0.000 2.439 11 I HA 0.429 4.598 4.170 -0.002 0.000 0.285 11 I C 0.517 176.646 176.117 0.021 0.000 1.021 11 I CA -0.583 60.708 61.300 -0.016 0.000 1.091 11 I CB 1.674 39.610 38.000 -0.106 0.000 1.242 11 I HN 0.660 nan 8.210 nan 0.000 0.439 12 G N 4.246 113.072 108.800 0.044 0.000 2.390 12 G HA2 0.555 4.514 3.960 -0.002 0.000 0.270 12 G HA3 0.555 4.514 3.960 -0.002 0.000 0.270 12 G C -0.124 174.837 174.900 0.101 0.000 1.211 12 G CA -0.327 44.812 45.100 0.064 0.000 0.842 12 G HN 0.760 nan 8.290 nan 0.000 0.519 13 A N 4.431 127.361 122.820 0.184 0.000 3.204 13 A HA 0.586 4.904 4.320 -0.002 0.000 0.327 13 A C -2.167 175.681 177.584 0.439 0.000 0.998 13 A CA -1.230 51.033 52.037 0.377 0.000 0.891 13 A CB 0.931 20.108 19.000 0.296 0.000 1.061 13 A HN 0.487 nan 8.150 nan 0.000 0.478 14 P HA 0.187 nan 4.420 nan 0.000 0.259 14 P C -1.019 176.580 177.300 0.499 0.000 1.635 14 P CA 0.492 63.800 63.100 0.346 0.000 1.199 14 P CB -0.488 31.347 31.700 0.224 0.000 1.850 15 F N 2.621 122.666 119.950 0.159 0.000 2.569 15 F HA 0.385 4.911 4.527 -0.002 0.000 0.312 15 F C 0.541 176.337 175.800 -0.006 0.000 1.109 15 F CA -0.466 57.530 58.000 -0.008 0.000 0.919 15 F CB 2.291 41.095 39.000 -0.328 0.000 1.211 15 F HN 0.108 nan 8.300 nan 0.000 0.446 16 S N 1.906 117.229 115.700 -0.628 0.000 2.893 16 S HA 0.190 4.659 4.470 -0.002 0.000 0.258 16 S C 0.752 175.049 174.600 -0.506 0.000 1.034 16 S CA -0.408 57.559 58.200 -0.390 0.000 1.167 16 S CB 0.060 63.145 63.200 -0.191 0.000 1.137 16 S HN 0.533 nan 8.310 nan 0.000 0.650 17 K N 2.626 122.395 120.400 -1.050 0.000 2.555 17 K HA 0.287 4.606 4.320 -0.002 0.000 0.193 17 K C 1.220 177.727 176.600 -0.154 0.000 1.032 17 K CA 0.499 56.450 56.287 -0.560 0.000 1.004 17 K CB -0.776 31.384 32.500 -0.567 0.000 0.804 17 K HN 0.585 nan 8.250 nan 0.000 0.496 21 R N 1.169 121.658 120.500 -0.019 0.000 2.537 21 R HA 0.549 4.888 4.340 -0.002 0.000 0.280 21 R C 0.536 176.818 176.300 -0.029 0.000 1.058 21 R CA 0.700 56.790 56.100 -0.016 0.000 1.057 21 R CB 0.490 30.787 30.300 -0.005 0.000 0.973 21 R HN 0.208 nan 8.270 nan 0.000 0.438 22 G N -0.395 108.389 108.800 -0.027 0.000 2.491 22 G HA2 0.507 4.466 3.960 -0.002 0.000 0.327 22 G HA3 0.507 4.466 3.960 -0.002 0.000 0.327 22 G C 0.516 175.405 174.900 -0.017 0.000 1.189 22 G CA -0.046 45.033 45.100 -0.035 0.000 0.956 22 G HN 0.654 nan 8.290 nan 0.000 0.491 23 G N -1.679 107.112 108.800 -0.015 0.000 2.391 23 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.204 23 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.204 23 G C 1.383 176.290 174.900 0.011 0.000 1.012 23 G CA 0.867 45.968 45.100 0.002 0.000 0.651 23 G HN 1.511 nan 8.290 nan 0.000 0.494 24 V N 2.978 122.897 119.914 0.009 0.000 2.913 24 V HA -0.005 4.114 4.120 -0.002 0.000 0.260 24 V C 2.662 178.782 176.094 0.042 0.000 1.098 24 V CA 2.744 65.060 62.300 0.026 0.000 1.121 24 V CB -0.086 31.754 31.823 0.029 0.000 0.714 24 V HN 0.687 nan 8.190 nan 0.000 0.487 25 E N 0.183 120.403 120.200 0.033 0.000 2.409 25 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 25 E C 1.667 178.312 176.600 0.075 0.000 1.024 25 E CA 1.109 57.552 56.400 0.072 0.000 0.861 25 E CB -0.338 29.396 29.700 0.057 0.000 0.788 25 E HN 0.611 nan 8.360 nan 0.000 0.521 26 K N 0.516 120.946 120.400 0.050 0.000 2.426 26 K HA 0.118 4.437 4.320 -0.002 0.000 0.193 26 K C 1.961 178.587 176.600 0.043 0.000 1.028 26 K CA 0.429 56.742 56.287 0.043 0.000 1.047 26 K CB 0.133 32.651 32.500 0.030 0.000 0.821 26 K HN 0.240 nan 8.250 nan 0.000 0.513 27 G N 2.921 111.750 108.800 0.049 0.000 2.459 27 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.217 27 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.217 27 G C -1.039 173.886 174.900 0.042 0.000 1.183 27 G CA 0.659 45.785 45.100 0.043 0.000 0.776 27 G HN 0.207 nan 8.290 nan 0.000 0.552 28 P HA -0.078 nan 4.420 nan 0.000 0.216 28 P C 2.235 179.555 177.300 0.033 0.000 1.153 28 P CA 2.106 65.235 63.100 0.047 0.000 0.858 28 P CB -0.159 31.580 31.700 0.066 0.000 0.789 29 A N -0.093 122.747 122.820 0.034 0.000 1.877 29 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 29 A C 2.336 179.932 177.584 0.019 0.000 1.186 29 A CA 2.180 54.232 52.037 0.024 0.000 0.620 29 A CB -1.650 17.365 19.000 0.025 0.000 0.822 29 A HN 0.190 nan 8.150 nan 0.000 0.443 30 A N -0.310 122.523 122.820 0.021 0.000 1.902 30 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 30 A C 2.175 179.768 177.584 0.015 0.000 1.181 30 A CA 1.541 53.588 52.037 0.018 0.000 0.623 30 A CB -0.605 18.407 19.000 0.020 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.443 31 L N -1.198 120.034 121.223 0.015 0.000 2.056 31 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 31 L C 2.873 179.747 176.870 0.007 0.000 1.078 31 L CA 1.299 56.145 54.840 0.010 0.000 0.749 31 L CB -0.450 41.614 42.059 0.009 0.000 0.901 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 R N -0.011 120.494 120.500 0.008 0.000 2.092 32 R HA -0.163 4.176 4.340 -0.002 0.000 0.231 32 R C 2.287 178.589 176.300 0.003 0.000 1.119 32 R CA 0.973 57.076 56.100 0.004 0.000 0.970 32 R CB -0.217 30.086 30.300 0.005 0.000 0.864 32 R HN 0.067 nan 8.270 nan 0.000 0.440 33 K N 1.205 121.608 120.400 0.006 0.000 2.152 33 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 33 K C 1.532 178.135 176.600 0.005 0.000 1.048 33 K CA 1.580 57.871 56.287 0.006 0.000 0.933 33 K CB -0.197 32.308 32.500 0.008 0.000 0.721 33 K HN 0.160 nan 8.250 nan 0.000 0.447 34 A N -0.636 122.188 122.820 0.006 0.000 2.252 34 A HA 0.286 4.605 4.320 -0.002 0.000 0.207 34 A C 1.163 178.749 177.584 0.004 0.000 1.194 34 A CA 0.697 52.738 52.037 0.006 0.000 0.809 34 A CB -0.737 18.269 19.000 0.009 0.000 0.814 34 A HN 0.492 nan 8.150 nan 0.000 0.482 35 G N -1.223 107.578 108.800 0.002 0.000 2.149 35 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.235 35 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.235 35 G C 0.687 175.585 174.900 -0.004 0.000 1.018 35 G CA 0.513 45.613 45.100 -0.001 0.000 0.728 35 G HN 0.896 nan 8.290 nan 0.000 0.508 36 L N 0.311 121.532 121.223 -0.005 0.000 2.012 36 L HA -0.024 4.315 4.340 -0.002 0.000 0.210 36 L C 2.799 179.658 176.870 -0.019 0.000 1.073 36 L CA 2.941 57.776 54.840 -0.009 0.000 0.748 36 L CB -0.720 41.333 42.059 -0.009 0.000 0.891 36 L HN 0.309 nan 8.230 nan 0.000 0.431 37 V N -0.241 119.661 119.914 -0.021 0.000 2.261 37 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 37 V C 2.599 178.677 176.094 -0.026 0.000 1.047 37 V CA 1.952 64.234 62.300 -0.030 0.000 1.015 37 V CB -0.764 31.044 31.823 -0.024 0.000 0.642 37 V HN 0.433 nan 8.190 nan 0.000 0.446 38 E N 0.366 120.557 120.200 -0.016 0.000 2.085 38 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 38 E C 2.184 178.779 176.600 -0.008 0.000 0.994 38 E CA 1.274 57.667 56.400 -0.011 0.000 0.801 38 E CB -0.349 29.347 29.700 -0.006 0.000 0.743 38 E HN 0.562 nan 8.360 nan 0.000 0.453 39 K N 0.112 120.507 120.400 -0.007 0.000 2.097 39 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 39 K C 2.123 178.721 176.600 -0.004 0.000 1.049 39 K CA 0.843 57.129 56.287 -0.002 0.000 0.933 39 K CB -0.170 32.331 32.500 0.000 0.000 0.717 39 K HN 0.110 nan 8.250 nan 0.000 0.442 40 L N 1.068 122.279 121.223 -0.021 0.000 2.141 40 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 40 L C 2.005 178.861 176.870 -0.024 0.000 1.094 40 L CA 1.191 56.007 54.840 -0.041 0.000 0.763 40 L CB -0.165 41.829 42.059 -0.108 0.000 0.908 40 L HN 0.121 nan 8.230 nan 0.000 0.437 41 K N -0.080 120.308 120.400 -0.020 0.000 2.362 41 K HA -0.127 4.192 4.320 -0.002 0.000 0.200 41 K C 1.457 178.063 176.600 0.010 0.000 1.046 41 K CA 0.762 57.045 56.287 -0.007 0.000 0.952 41 K CB 0.052 32.546 32.500 -0.011 0.000 0.753 41 K HN 0.395 nan 8.250 nan 0.000 0.466 42 E N 0.657 120.865 120.200 0.013 0.000 2.489 42 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 42 E C 0.751 177.369 176.600 0.030 0.000 1.057 42 E CA 0.332 56.745 56.400 0.020 0.000 0.866 42 E CB 0.269 29.980 29.700 0.018 0.000 0.916 42 E HN 0.344 nan 8.360 nan 0.000 0.500 43 T N -1.539 113.044 114.554 0.048 0.000 2.793 43 T HA 0.078 4.427 4.350 -0.002 0.000 0.299 43 T C 1.082 175.822 174.700 0.068 0.000 1.038 43 T CA -0.572 61.578 62.100 0.084 0.000 0.948 43 T CB 1.122 70.103 68.868 0.188 0.000 1.231 43 T HN -0.028 nan 8.240 nan 0.000 0.538 44 E N -1.172 119.060 120.200 0.053 0.000 2.502 44 E HA 0.059 4.408 4.350 -0.002 0.000 0.194 44 E C -0.687 175.810 176.600 -0.171 0.000 1.062 44 E CA -0.177 56.172 56.400 -0.086 0.000 0.867 44 E CB 0.031 29.634 29.700 -0.163 0.000 0.888 44 E HN 0.599 nan 8.360 nan 0.000 0.510 45 Y N 0.470 120.767 120.300 -0.005 0.000 2.376 45 Y HA 0.253 4.801 4.550 -0.003 0.000 0.325 45 Y C 0.506 176.370 175.900 -0.060 0.000 1.199 45 Y CA -0.990 57.089 58.100 -0.035 0.000 1.206 45 Y CB 0.790 39.192 38.460 -0.096 0.000 1.229 45 Y HN -0.147 nan 8.280 nan 0.000 0.480 46 N N 1.453 120.216 118.700 0.106 0.000 2.422 46 N HA 0.287 5.026 4.740 -0.002 0.000 0.264 46 N C -1.293 174.225 175.510 0.013 0.000 1.063 46 N CA -0.050 53.023 53.050 0.038 0.000 0.959 46 N CB 1.453 39.955 38.487 0.025 0.000 1.087 46 N HN 0.272 nan 8.380 nan 0.000 0.483 47 V N 2.935 122.837 119.914 -0.019 0.000 2.513 47 V HA 0.477 4.595 4.120 -0.002 0.000 0.299 47 V C 0.375 176.443 176.094 -0.043 0.000 1.035 47 V CA -0.809 61.455 62.300 -0.060 0.000 0.889 47 V CB 2.040 33.812 31.823 -0.086 0.000 0.988 47 V HN 0.538 nan 8.190 nan 0.000 0.440 48 R N 2.279 122.751 120.500 -0.046 0.000 2.686 48 R HA 0.480 4.819 4.340 -0.002 0.000 0.286 48 R C -1.666 174.622 176.300 -0.019 0.000 0.969 48 R CA -0.605 55.480 56.100 -0.025 0.000 0.898 48 R CB 1.865 32.160 30.300 -0.010 0.000 1.183 48 R HN 0.747 nan 8.270 nan 0.000 0.456 49 D N 1.977 122.370 120.400 -0.012 0.000 2.414 49 D HA 0.076 4.715 4.640 -0.002 0.000 0.232 49 D C 0.386 176.700 176.300 0.022 0.000 1.070 49 D CA -0.190 53.812 54.000 0.003 0.000 0.839 49 D CB 0.947 41.740 40.800 -0.012 0.000 1.079 49 D HN 0.658 nan 8.370 nan 0.000 0.521 50 H N 3.712 122.759 119.070 -0.038 0.000 2.524 50 H HA 0.102 4.657 4.556 -0.002 0.000 0.282 50 H C 0.843 176.145 175.328 -0.044 0.000 1.016 50 H CA 1.487 57.511 56.048 -0.039 0.000 1.270 50 H CB 0.320 30.060 29.762 -0.037 0.000 1.394 50 H HN 0.683 nan 8.280 nan 0.000 0.568 51 G N 0.822 109.665 108.800 0.071 0.000 2.698 51 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.225 51 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.225 51 G C -1.302 173.649 174.900 0.086 0.000 1.345 51 G CA -0.115 45.002 45.100 0.028 0.000 0.871 51 G HN 0.400 nan 8.290 nan 0.000 0.540 52 D N 0.303 120.719 120.400 0.026 0.000 2.175 52 D HA 0.540 5.179 4.640 -0.002 0.000 0.248 52 D C 0.864 177.121 176.300 -0.072 0.000 1.047 52 D CA -0.278 53.721 54.000 -0.001 0.000 0.883 52 D CB 1.398 42.193 40.800 -0.007 0.000 1.180 52 D HN 0.491 nan 8.370 nan 0.000 0.438 53 L N 0.999 122.106 121.223 -0.194 0.000 2.417 53 L HA 0.385 4.724 4.340 -0.002 0.000 0.268 53 L C 0.647 177.124 176.870 -0.655 0.000 1.158 53 L CA -0.640 53.946 54.840 -0.422 0.000 0.819 53 L CB 0.699 42.383 42.059 -0.626 0.000 1.112 53 L HN 0.323 nan 8.230 nan 0.000 0.458 54 A N 3.429 125.958 122.820 -0.486 0.000 2.260 54 A HA 0.621 4.939 4.320 -0.002 0.000 0.308 54 A C -0.892 176.466 177.584 -0.376 0.000 1.254 54 A CA -0.351 51.483 52.037 -0.338 0.000 0.874 54 A CB -0.068 18.843 19.000 -0.148 0.000 1.153 54 A HN 0.441 nan 8.150 nan 0.000 0.527 55 F N 2.660 122.641 119.950 0.052 0.000 2.404 55 F HA 0.389 4.915 4.527 -0.002 0.000 0.354 55 F C 0.652 176.488 175.800 0.060 0.000 1.122 55 F CA -0.899 57.132 58.000 0.053 0.000 1.080 55 F CB 1.659 40.744 39.000 0.142 0.000 1.131 55 F HN 0.439 nan 8.300 nan 0.000 0.471 56 V N 0.724 120.758 119.914 0.200 0.000 2.439 56 V HA 0.233 4.352 4.120 -0.002 0.000 0.271 56 V C 0.166 176.343 176.094 0.138 0.000 1.040 56 V CA -0.704 61.670 62.300 0.123 0.000 1.002 56 V CB 0.773 32.634 31.823 0.064 0.000 1.000 56 V HN 0.665 nan 8.190 nan 0.000 0.477 57 D N 3.910 124.387 120.400 0.129 0.000 2.390 57 D HA 0.189 4.827 4.640 -0.002 0.000 0.249 57 D C -0.209 176.140 176.300 0.081 0.000 1.144 57 D CA -0.024 54.048 54.000 0.119 0.000 0.880 57 D CB 1.919 42.778 40.800 0.098 0.000 1.182 57 D HN 0.532 nan 8.370 nan 0.000 0.451 58 V N 7.076 127.036 119.914 0.078 0.000 2.427 58 V HA 0.184 4.303 4.120 -0.002 0.000 0.268 58 V C -1.626 174.501 176.094 0.055 0.000 1.046 58 V CA -1.218 61.117 62.300 0.058 0.000 0.970 58 V CB 0.902 32.758 31.823 0.055 0.000 1.001 58 V HN 0.519 nan 8.190 nan 0.000 0.476 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C 0.260 177.587 177.300 0.044 0.000 1.209 59 P CA 0.005 63.130 63.100 0.042 0.000 0.776 59 P CB 0.298 32.019 31.700 0.035 0.000 0.876 60 N N 0.388 119.114 118.700 0.043 0.000 2.721 60 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 60 N C -0.437 175.107 175.510 0.058 0.000 1.072 60 N CA 0.711 53.788 53.050 0.046 0.000 0.710 60 N CB -1.671 36.841 38.487 0.042 0.000 0.993 60 N HN 0.410 nan 8.380 nan 0.000 0.547 61 D N 0.168 120.606 120.400 0.063 0.000 2.541 61 D HA 0.129 4.768 4.640 -0.002 0.000 0.231 61 D C -0.517 175.835 176.300 0.087 0.000 1.163 61 D CA 0.189 54.236 54.000 0.079 0.000 1.077 61 D CB -0.279 40.570 40.800 0.082 0.000 1.110 61 D HN 0.296 nan 8.370 nan 0.000 0.499 62 S N 2.890 118.644 115.700 0.091 0.000 2.572 62 S HA 0.228 4.697 4.470 -0.002 0.000 0.279 62 S C -2.170 172.506 174.600 0.127 0.000 1.341 62 S CA -0.968 57.289 58.200 0.094 0.000 1.043 62 S CB 0.840 64.093 63.200 0.088 0.000 0.887 62 S HN 0.399 nan 8.310 nan 0.000 0.516 63 P HA 0.120 nan 4.420 nan 0.000 0.268 63 P C -0.806 176.602 177.300 0.180 0.000 1.204 63 P CA -0.214 62.965 63.100 0.132 0.000 0.768 63 P CB 0.189 31.935 31.700 0.075 0.000 0.842 64 F N 4.864 124.860 119.950 0.076 0.000 2.368 64 F HA 0.183 4.709 4.527 -0.002 0.000 0.362 64 F C 1.178 177.013 175.800 0.058 0.000 1.137 64 F CA 0.285 58.332 58.000 0.077 0.000 1.161 64 F CB -0.516 38.549 39.000 0.108 0.000 1.265 64 F HN 0.532 nan 8.300 nan 0.000 0.530 65 Q N 2.821 122.410 119.800 -0.352 0.000 1.748 65 Q HA -0.385 3.954 4.340 -0.002 0.000 0.350 65 Q C 1.121 177.045 176.000 -0.127 0.000 0.773 65 Q CA 2.076 57.687 55.803 -0.320 0.000 0.909 65 Q CB -1.418 27.015 28.738 -0.508 0.000 3.006 65 Q HN 0.769 nan 8.270 nan 0.000 0.690 66 I N 0.848 121.359 120.570 -0.098 0.000 3.228 66 I HA 0.055 4.224 4.170 -0.002 0.000 0.279 66 I C 0.292 176.420 176.117 0.018 0.000 1.221 66 I CA 0.182 61.462 61.300 -0.033 0.000 1.458 66 I CB 0.720 38.697 38.000 -0.038 0.000 1.105 66 I HN 0.179 nan 8.210 nan 0.000 0.445 67 V N 3.470 123.420 119.914 0.060 0.000 2.540 67 V HA -0.032 4.087 4.120 -0.002 0.000 0.297 67 V C 0.214 176.388 176.094 0.135 0.000 1.024 67 V CA 0.283 62.657 62.300 0.123 0.000 1.105 67 V CB 0.097 32.058 31.823 0.230 0.000 0.938 67 V HN 0.195 nan 8.190 nan 0.000 0.482 68 K N 4.253 124.717 120.400 0.107 0.000 2.110 68 K HA 0.353 4.672 4.320 -0.002 0.000 0.263 68 K C 0.511 177.187 176.600 0.127 0.000 0.975 68 K CA -0.677 55.669 56.287 0.099 0.000 0.895 68 K CB 0.525 33.061 32.500 0.061 0.000 1.060 68 K HN 0.709 nan 8.250 nan 0.000 0.448 69 N N 1.245 120.017 118.700 0.121 0.000 2.716 69 N HA -0.154 4.585 4.740 -0.002 0.000 0.250 69 N C -1.851 173.778 175.510 0.199 0.000 1.033 69 N CA 0.490 53.621 53.050 0.135 0.000 0.727 69 N CB -1.072 37.476 38.487 0.102 0.000 0.950 69 N HN 0.568 nan 8.380 nan 0.000 0.541 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 1.302 178.769 177.300 0.278 0.000 1.163 70 P CA 1.462 64.771 63.100 0.349 0.000 0.889 70 P CB 0.076 31.976 31.700 0.333 0.000 0.790 71 R N -0.149 120.446 120.500 0.159 0.000 2.092 71 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 71 R C 2.725 179.034 176.300 0.016 0.000 1.119 71 R CA 1.499 57.635 56.100 0.061 0.000 0.970 71 R CB -0.821 29.519 30.300 0.067 0.000 0.864 71 R HN 0.227 nan 8.270 nan 0.000 0.440 72 S N 0.518 116.270 115.700 0.088 0.000 2.355 72 S HA -0.088 4.381 4.470 -0.002 0.000 0.222 72 S C 2.165 176.824 174.600 0.098 0.000 1.031 72 S CA 1.261 59.536 58.200 0.125 0.000 0.993 72 S CB -0.148 63.174 63.200 0.203 0.000 0.859 72 S HN 0.059 nan 8.310 nan 0.000 0.453 73 V N 1.802 121.827 119.914 0.185 0.000 2.343 73 V HA -0.121 3.998 4.120 -0.002 0.000 0.247 73 V C 2.620 178.530 176.094 -0.306 0.000 1.051 73 V CA 1.891 64.241 62.300 0.083 0.000 1.036 73 V CB -1.521 30.507 31.823 0.342 0.000 0.654 73 V HN 0.588 nan 8.190 nan 0.000 0.451 74 G N -0.055 108.390 108.800 -0.591 0.000 2.422 74 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.218 74 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.218 74 G C 1.604 176.240 174.900 -0.439 0.000 1.146 74 G CA 1.151 45.556 45.100 -1.160 0.000 0.769 74 G HN 0.478 nan 8.290 nan 0.000 0.547 75 K N 1.148 121.352 120.400 -0.326 0.000 2.062 75 K HA 0.233 4.552 4.320 -0.002 0.000 0.205 75 K C 2.642 179.057 176.600 -0.309 0.000 1.051 75 K CA 1.438 57.561 56.287 -0.273 0.000 0.941 75 K CB -0.648 31.767 32.500 -0.141 0.000 0.719 75 K HN 0.144 nan 8.250 nan 0.000 0.440 76 A N 1.076 123.650 122.820 -0.410 0.000 1.902 76 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 76 A C 1.961 179.277 177.584 -0.446 0.000 1.181 76 A CA 1.798 53.481 52.037 -0.590 0.000 0.623 76 A CB -0.663 17.306 19.000 -1.718 0.000 0.818 76 A HN 0.421 nan 8.150 nan 0.000 0.443 77 N N -0.577 117.873 118.700 -0.417 0.000 2.270 77 N HA -0.143 4.596 4.740 -0.002 0.000 0.181 77 N C 1.784 177.070 175.510 -0.373 0.000 1.016 77 N CA 1.378 54.321 53.050 -0.178 0.000 0.870 77 N CB -0.205 38.351 38.487 0.115 0.000 0.979 77 N HN 0.801 nan 8.380 nan 0.000 0.431 78 E N 1.229 120.918 120.200 -0.851 0.000 2.106 78 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 78 E C 1.949 178.101 176.600 -0.747 0.000 0.984 78 E CA 0.916 56.328 56.400 -1.647 0.000 0.806 78 E CB 0.041 28.673 29.700 -1.780 0.000 0.750 78 E HN 0.331 nan 8.360 nan 0.000 0.458 79 Q N 0.173 119.721 119.800 -0.421 0.000 2.046 79 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 79 Q C 2.350 178.265 176.000 -0.140 0.000 0.975 79 Q CA 1.315 56.992 55.803 -0.210 0.000 0.836 79 Q CB -0.114 28.582 28.738 -0.069 0.000 0.896 79 Q HN 0.378 nan 8.270 nan 0.000 0.428 80 L N 0.822 121.997 121.223 -0.080 0.000 2.046 80 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 80 L C 2.239 179.080 176.870 -0.049 0.000 1.077 80 L CA 2.216 57.042 54.840 -0.024 0.000 0.747 80 L CB -0.949 41.136 42.059 0.043 0.000 0.896 80 L HN 0.266 nan 8.230 nan 0.000 0.432 81 A N -0.367 122.404 122.820 -0.082 0.000 1.908 81 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 81 A C 2.465 180.030 177.584 -0.032 0.000 1.181 81 A CA 2.070 54.101 52.037 -0.009 0.000 0.627 81 A CB -1.223 17.784 19.000 0.012 0.000 0.818 81 A HN 0.602 nan 8.150 nan 0.000 0.445 82 A N -0.735 122.022 122.820 -0.106 0.000 1.898 82 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 82 A C 2.233 179.783 177.584 -0.055 0.000 1.181 82 A CA 1.759 53.750 52.037 -0.076 0.000 0.620 82 A CB -0.853 18.082 19.000 -0.108 0.000 0.819 82 A HN 0.400 nan 8.150 nan 0.000 0.442 83 V N -0.480 119.383 119.914 -0.084 0.000 2.358 83 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 83 V C 2.557 178.595 176.094 -0.093 0.000 1.047 83 V CA 1.892 64.120 62.300 -0.119 0.000 1.035 83 V CB -0.719 30.955 31.823 -0.249 0.000 0.658 83 V HN 0.359 nan 8.190 nan 0.000 0.452 84 V N 0.361 120.241 119.914 -0.056 0.000 2.343 84 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 84 V C 2.720 178.827 176.094 0.021 0.000 1.051 84 V CA 1.948 64.241 62.300 -0.012 0.000 1.036 84 V CB -1.096 30.755 31.823 0.045 0.000 0.654 84 V HN 0.551 nan 8.190 nan 0.000 0.451 85 A N -0.055 122.787 122.820 0.036 0.000 1.908 85 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 85 A C 2.192 179.793 177.584 0.028 0.000 1.181 85 A CA 2.142 54.209 52.037 0.050 0.000 0.627 85 A CB -0.530 18.499 19.000 0.048 0.000 0.818 85 A HN 0.546 nan 8.150 nan 0.000 0.445 86 E N -0.235 119.972 120.200 0.010 0.000 2.077 86 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 86 E C 2.056 178.666 176.600 0.017 0.000 0.989 86 E CA 2.078 58.484 56.400 0.011 0.000 0.800 86 E CB -0.606 29.098 29.700 0.007 0.000 0.746 86 E HN 0.545 nan 8.360 nan 0.000 0.452 87 T N 1.009 115.569 114.554 0.009 0.000 2.674 87 T HA -0.151 4.198 4.350 -0.002 0.000 0.265 87 T C 1.707 176.424 174.700 0.028 0.000 1.039 87 T CA 1.386 63.494 62.100 0.013 0.000 1.150 87 T CB -0.249 68.612 68.868 -0.012 0.000 0.864 87 T HN 0.165 nan 8.240 nan 0.000 0.427 88 Q N 0.976 120.798 119.800 0.037 0.000 2.096 88 Q HA -0.098 4.241 4.340 -0.002 0.000 0.204 88 Q C 2.341 178.382 176.000 0.068 0.000 0.982 88 Q CA 1.228 57.079 55.803 0.081 0.000 0.850 88 Q CB -0.408 28.406 28.738 0.127 0.000 0.901 88 Q HN 0.517 nan 8.270 nan 0.000 0.422 89 K N 0.752 121.172 120.400 0.032 0.000 2.103 89 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 89 K C 1.204 177.819 176.600 0.024 0.000 1.048 89 K CA 1.100 57.394 56.287 0.011 0.000 0.930 89 K CB 0.046 32.551 32.500 0.008 0.000 0.716 89 K HN 0.164 nan 8.250 nan 0.000 0.444 90 N N -0.012 118.708 118.700 0.033 0.000 2.461 90 N HA -0.023 4.716 4.740 -0.002 0.000 0.188 90 N C 0.529 176.069 175.510 0.050 0.000 1.134 90 N CA 1.067 54.138 53.050 0.035 0.000 0.878 90 N CB 0.667 39.172 38.487 0.030 0.000 0.972 90 N HN 0.478 nan 8.380 nan 0.000 0.456 91 G N 0.775 109.619 108.800 0.073 0.000 2.171 91 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.238 91 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.238 91 G C -0.082 174.874 174.900 0.093 0.000 1.039 91 G CA 0.243 45.402 45.100 0.099 0.000 0.759 91 G HN 0.287 nan 8.290 nan 0.000 0.501 92 T N 0.375 114.976 114.554 0.079 0.000 2.925 92 T HA 0.647 4.996 4.350 -0.002 0.000 0.285 92 T C 0.668 175.397 174.700 0.047 0.000 1.021 92 T CA -0.518 61.616 62.100 0.057 0.000 1.042 92 T CB 1.941 70.827 68.868 0.031 0.000 1.037 92 T HN 0.289 nan 8.240 nan 0.000 0.481 93 I N 3.070 123.662 120.570 0.037 0.000 2.352 93 I HA 0.199 4.368 4.170 -0.002 0.000 0.290 93 I C 0.904 177.009 176.117 -0.021 0.000 1.036 93 I CA -0.412 60.904 61.300 0.026 0.000 1.336 93 I CB 0.836 38.899 38.000 0.105 0.000 1.407 93 I HN 0.674 nan 8.210 nan 0.000 0.497 94 S N 6.095 121.761 115.700 -0.057 0.000 2.562 94 S HA 0.578 5.047 4.470 -0.002 0.000 0.275 94 S C -0.447 174.141 174.600 -0.020 0.000 1.281 94 S CA -0.711 57.457 58.200 -0.053 0.000 1.045 94 S CB 1.754 64.911 63.200 -0.071 0.000 0.962 94 S HN 0.338 nan 8.310 nan 0.000 0.503 95 V N 3.636 123.543 119.914 -0.012 0.000 2.419 95 V HA 0.322 4.441 4.120 -0.002 0.000 0.287 95 V C -0.539 175.562 176.094 0.012 0.000 1.017 95 V CA -0.722 61.589 62.300 0.020 0.000 0.844 95 V CB 1.462 33.295 31.823 0.016 0.000 1.011 95 V HN 0.862 nan 8.190 nan 0.000 0.429 96 V N 6.575 126.506 119.914 0.028 0.000 2.383 96 V HA 0.412 4.531 4.120 -0.002 0.000 0.275 96 V C 0.063 176.184 176.094 0.045 0.000 1.036 96 V CA -0.395 61.931 62.300 0.045 0.000 0.889 96 V CB 1.567 33.438 31.823 0.080 0.000 0.985 96 V HN 0.618 nan 8.190 nan 0.000 0.459 97 L N 5.057 126.309 121.223 0.049 0.000 2.257 97 L HA 0.529 4.868 4.340 -0.002 0.000 0.290 97 L C 1.023 177.937 176.870 0.072 0.000 1.044 97 L CA -0.253 54.614 54.840 0.046 0.000 0.810 97 L CB 1.004 43.087 42.059 0.040 0.000 1.193 97 L HN 0.748 nan 8.230 nan 0.000 0.425 98 G N 2.223 111.057 108.800 0.056 0.000 2.406 98 G HA2 0.375 4.333 3.960 -0.002 0.000 0.251 98 G HA3 0.375 4.333 3.960 -0.002 0.000 0.251 98 G C 0.776 175.730 174.900 0.090 0.000 1.271 98 G CA 0.136 45.282 45.100 0.077 0.000 0.859 98 G HN 0.782 nan 8.290 nan 0.000 0.540 99 G N 2.190 111.071 108.800 0.135 0.000 1.994 99 G HA2 0.052 4.011 3.960 -0.002 0.000 0.975 99 G HA3 0.052 4.011 3.960 -0.002 0.000 0.975 99 G C 0.441 175.409 174.900 0.115 0.000 1.199 99 G CA 0.721 45.902 45.100 0.136 0.000 1.368 99 G HN 1.011 nan 8.290 nan 0.000 0.737 100 D N -3.392 117.094 120.400 0.144 0.000 2.358 100 D HA 0.132 4.770 4.640 -0.002 0.000 0.244 100 D C 0.987 177.418 176.300 0.218 0.000 1.163 100 D CA -0.311 53.780 54.000 0.151 0.000 0.945 100 D CB 0.438 41.317 40.800 0.132 0.000 1.152 100 D HN 0.518 nan 8.370 nan 0.000 0.451 101 H N -0.890 118.262 119.070 0.135 0.000 2.560 101 H HA -0.093 4.462 4.556 -0.001 0.000 0.283 101 H C 1.620 177.071 175.328 0.206 0.000 1.028 101 H CA 0.619 56.761 56.048 0.156 0.000 1.221 101 H CB 0.393 30.270 29.762 0.190 0.000 1.363 101 H HN 0.503 nan 8.280 nan 0.000 0.594 102 S N -0.247 115.639 115.700 0.310 0.000 2.447 102 S HA -0.131 4.338 4.470 -0.002 0.000 0.233 102 S C 1.866 176.589 174.600 0.206 0.000 1.006 102 S CA 0.542 58.880 58.200 0.231 0.000 0.957 102 S CB -0.062 63.269 63.200 0.218 0.000 0.773 102 S HN 0.298 nan 8.310 nan 0.000 0.507 103 M N 1.568 121.292 119.600 0.208 0.000 2.632 103 M HA 0.260 4.739 4.480 -0.002 0.000 0.256 103 M C 2.180 178.601 176.300 0.201 0.000 1.080 103 M CA 0.508 55.889 55.300 0.135 0.000 1.084 103 M CB -1.820 30.848 32.600 0.113 0.000 1.439 103 M HN 0.583 nan 8.290 nan 0.000 0.509 104 A N 0.107 123.101 122.820 0.290 0.000 2.066 104 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 104 A C 2.221 179.965 177.584 0.266 0.000 1.157 104 A CA 0.671 52.896 52.037 0.315 0.000 0.670 104 A CB -0.569 18.673 19.000 0.404 0.000 0.804 104 A HN 0.439 nan 8.150 nan 0.000 0.453 105 I N -0.312 120.404 120.570 0.243 0.000 2.142 105 I HA -0.228 3.941 4.170 -0.002 0.000 0.240 105 I C 2.705 178.990 176.117 0.281 0.000 1.078 105 I CA 1.420 62.857 61.300 0.229 0.000 1.343 105 I CB -0.599 37.523 38.000 0.204 0.000 1.046 105 I HN 0.391 nan 8.210 nan 0.000 0.405 106 G N -0.720 108.249 108.800 0.282 0.000 2.403 106 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 106 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 106 G C 1.761 176.787 174.900 0.209 0.000 1.154 106 G CA 0.905 46.173 45.100 0.281 0.000 0.784 106 G HN 0.368 nan 8.290 nan 0.000 0.538 107 S N 0.210 116.027 115.700 0.195 0.000 2.348 107 S HA -0.056 4.413 4.470 -0.002 0.000 0.221 107 S C 2.401 177.132 174.600 0.217 0.000 1.033 107 S CA 1.152 59.483 58.200 0.218 0.000 1.010 107 S CB -0.276 63.090 63.200 0.277 0.000 0.891 107 S HN 0.345 nan 8.310 nan 0.000 0.442 108 I N 0.860 121.489 120.570 0.099 0.000 2.286 108 I HA -0.101 4.068 4.170 -0.002 0.000 0.245 108 I C 2.601 178.776 176.117 0.096 0.000 1.104 108 I CA 0.912 62.175 61.300 -0.061 0.000 1.397 108 I CB -0.450 37.465 38.000 -0.142 0.000 1.072 108 I HN 0.275 nan 8.210 nan 0.000 0.417 109 S N 0.905 116.703 115.700 0.162 0.000 2.359 109 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 109 S C 2.135 176.861 174.600 0.210 0.000 1.035 109 S CA 1.577 59.896 58.200 0.198 0.000 1.018 109 S CB -0.775 62.612 63.200 0.313 0.000 0.876 109 S HN 0.641 nan 8.310 nan 0.000 0.448 110 G N 0.173 109.105 108.800 0.219 0.000 2.422 110 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 110 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 110 G C 1.140 176.172 174.900 0.221 0.000 1.146 110 G CA 1.009 46.218 45.100 0.181 0.000 0.769 110 G HN 0.670 nan 8.290 nan 0.000 0.547 111 H N 0.500 119.651 119.070 0.136 0.000 2.353 111 H HA 0.048 4.603 4.556 -0.002 0.000 0.300 111 H C 2.744 178.167 175.328 0.157 0.000 1.090 111 H CA 0.824 56.978 56.048 0.177 0.000 1.327 111 H CB 0.113 30.020 29.762 0.241 0.000 1.383 111 H HN 0.353 nan 8.280 nan 0.000 0.508 112 A N 0.842 123.769 122.820 0.179 0.000 2.121 112 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 112 A C 2.262 179.894 177.584 0.081 0.000 1.154 112 A CA 0.781 52.862 52.037 0.073 0.000 0.679 112 A CB -0.311 18.715 19.000 0.042 0.000 0.795 112 A HN 0.448 nan 8.150 nan 0.000 0.458 113 R N -1.087 119.475 120.500 0.104 0.000 2.235 113 R HA 0.020 4.359 4.340 -0.002 0.000 0.213 113 R C 1.346 177.659 176.300 0.022 0.000 1.059 113 R CA 1.201 57.342 56.100 0.068 0.000 0.997 113 R CB -0.044 30.305 30.300 0.082 0.000 0.884 113 R HN 0.427 nan 8.270 nan 0.000 0.462 114 V N -1.384 118.536 119.914 0.010 0.000 3.048 114 V HA 0.014 4.132 4.120 -0.002 0.000 0.241 114 V C 0.014 175.899 176.094 -0.349 0.000 1.129 114 V CA 0.705 62.908 62.300 -0.162 0.000 1.128 114 V CB 0.143 31.859 31.823 -0.177 0.000 0.849 114 V HN 0.230 nan 8.190 nan 0.000 0.475 115 H N 0.992 120.117 119.070 0.091 0.000 2.423 115 H HA 0.265 4.820 4.556 -0.002 0.000 0.237 115 H C -1.872 173.436 175.328 -0.032 0.000 1.391 115 H CA -1.481 54.584 56.048 0.028 0.000 1.453 115 H CB 1.073 30.852 29.762 0.027 0.000 1.484 115 H HN 0.159 nan 8.280 nan 0.000 0.505 116 P HA -0.167 nan 4.420 nan 0.000 0.222 116 P C 0.562 177.873 177.300 0.019 0.000 1.147 116 P CA 1.108 64.225 63.100 0.029 0.000 0.790 116 P CB 0.465 32.178 31.700 0.021 0.000 0.780 117 D N -0.122 120.300 120.400 0.036 0.000 2.336 117 D HA 0.038 4.677 4.640 -0.002 0.000 0.228 117 D C 0.824 177.125 176.300 0.002 0.000 1.120 117 D CA -0.401 53.610 54.000 0.018 0.000 0.839 117 D CB -0.919 39.896 40.800 0.026 0.000 0.932 117 D HN 0.128 nan 8.370 nan 0.000 0.509 118 L N -0.804 120.406 121.223 -0.022 0.000 2.467 118 L HA 0.583 4.922 4.340 -0.002 0.000 0.270 118 L C -0.046 176.813 176.870 -0.018 0.000 1.205 118 L CA -1.140 53.662 54.840 -0.063 0.000 0.828 118 L CB 0.327 42.253 42.059 -0.222 0.000 1.101 118 L HN -0.004 nan 8.230 nan 0.000 0.479 119 A N 2.874 125.705 122.820 0.019 0.000 2.330 119 A HA 0.784 5.103 4.320 -0.002 0.000 0.327 119 A C -0.594 177.061 177.584 0.119 0.000 1.155 119 A CA -0.648 51.429 52.037 0.066 0.000 0.803 119 A CB 1.300 20.350 19.000 0.083 0.000 1.208 119 A HN 0.670 nan 8.150 nan 0.000 0.477 120 V N 3.418 123.410 119.914 0.130 0.000 2.435 120 V HA 0.404 4.523 4.120 -0.002 0.000 0.290 120 V C -0.276 175.932 176.094 0.190 0.000 1.030 120 V CA -0.178 62.238 62.300 0.194 0.000 0.881 120 V CB 1.295 33.227 31.823 0.183 0.000 0.983 120 V HN 0.726 nan 8.190 nan 0.000 0.445 121 I N 4.475 125.177 120.570 0.221 0.000 2.382 121 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 121 I C -0.828 175.420 176.117 0.218 0.000 1.002 121 I CA -0.236 61.173 61.300 0.182 0.000 1.135 121 I CB 1.350 39.438 38.000 0.146 0.000 1.288 121 I HN 0.649 nan 8.210 nan 0.000 0.448 122 W N 8.248 129.543 121.300 -0.008 0.000 2.296 122 W HA 0.492 5.152 4.660 -0.001 0.000 0.316 122 W C -1.514 175.036 176.519 0.051 0.000 1.022 122 W CA -0.554 56.813 57.345 0.036 0.000 1.324 122 W CB 1.522 30.945 29.460 -0.062 0.000 1.227 122 W HN 0.084 nan 8.180 nan 0.000 0.409 123 V N 7.038 126.879 119.914 -0.122 0.000 2.364 123 V HA 0.342 4.461 4.120 -0.002 0.000 0.272 123 V C -0.087 175.894 176.094 -0.189 0.000 1.036 123 V CA 0.115 62.231 62.300 -0.306 0.000 0.880 123 V CB 1.168 32.348 31.823 -1.073 0.000 0.991 123 V HN 0.470 nan 8.190 nan 0.000 0.460 124 D N 2.935 123.379 120.400 0.074 0.000 2.728 124 D HA 0.406 5.045 4.640 -0.002 0.000 0.249 124 D C 0.352 176.712 176.300 0.100 0.000 1.225 124 D CA 0.033 54.143 54.000 0.184 0.000 0.748 124 D CB 2.402 43.515 40.800 0.523 0.000 1.326 124 D HN 0.416 nan 8.370 nan 0.000 0.426 125 A N 1.123 123.923 122.820 -0.032 0.000 2.123 125 A HA 0.119 4.438 4.320 -0.002 0.000 0.214 125 A C 0.305 177.638 177.584 -0.418 0.000 1.152 125 A CA 1.058 52.929 52.037 -0.277 0.000 0.728 125 A CB -0.303 18.418 19.000 -0.464 0.000 0.814 125 A HN 0.532 nan 8.150 nan 0.000 0.464 126 H N -2.291 116.851 119.070 0.119 0.000 2.670 126 H HA 0.427 4.982 4.556 -0.002 0.000 0.361 126 H C 1.233 176.565 175.328 0.007 0.000 1.169 126 H CA 0.088 56.171 56.048 0.059 0.000 1.198 126 H CB 1.276 31.105 29.762 0.112 0.000 1.700 126 H HN 0.116 nan 8.280 nan 0.000 0.542 127 T N -2.695 111.802 114.554 -0.095 0.000 3.054 127 T HA -0.027 4.322 4.350 -0.002 0.000 0.259 127 T C 0.182 174.770 174.700 -0.185 0.000 1.092 127 T CA 0.337 62.156 62.100 -0.469 0.000 1.121 127 T CB -0.205 68.293 68.868 -0.615 0.000 0.912 127 T HN 0.665 nan 8.240 nan 0.000 0.489 128 D N 0.329 120.727 120.400 -0.003 0.000 2.701 128 D HA -0.147 4.492 4.640 -0.002 0.000 0.235 128 D C 0.077 176.317 176.300 -0.100 0.000 1.155 128 D CA 0.358 54.365 54.000 0.011 0.000 0.649 128 D CB -1.589 39.301 40.800 0.150 0.000 1.050 128 D HN 0.573 nan 8.370 nan 0.000 0.425 129 I N -0.714 119.790 120.570 -0.110 0.000 3.856 129 I HA 0.014 4.183 4.170 -0.002 0.000 0.330 129 I C 0.307 176.362 176.117 -0.104 0.000 1.546 129 I CA -0.280 60.951 61.300 -0.114 0.000 1.132 129 I CB 0.145 38.081 38.000 -0.107 0.000 1.157 129 I HN -0.094 nan 8.210 nan 0.000 0.440 130 N N 1.913 120.558 118.700 -0.090 0.000 2.518 130 N HA 0.101 4.840 4.740 -0.002 0.000 0.266 130 N C 0.164 175.564 175.510 -0.182 0.000 1.196 130 N CA 0.461 53.451 53.050 -0.100 0.000 0.947 130 N CB 1.124 39.569 38.487 -0.070 0.000 1.098 130 N HN 0.238 nan 8.380 nan 0.000 0.450 131 T N -1.137 113.275 114.554 -0.237 0.000 2.936 131 T HA 0.374 4.723 4.350 -0.002 0.000 0.282 131 T C -1.931 172.548 174.700 -0.369 0.000 1.003 131 T CA -1.761 60.042 62.100 -0.495 0.000 1.005 131 T CB 1.729 70.336 68.868 -0.435 0.000 1.097 131 T HN 0.126 nan 8.240 nan 0.000 0.532 132 P HA 0.057 nan 4.420 nan 0.000 0.223 132 P C 1.129 178.378 177.300 -0.085 0.000 1.144 132 P CA 0.835 63.831 63.100 -0.173 0.000 0.783 132 P CB -0.045 31.616 31.700 -0.065 0.000 0.771 133 L N -2.113 119.058 121.223 -0.087 0.000 2.463 133 L HA 0.044 4.383 4.340 -0.002 0.000 0.219 133 L C 2.193 179.032 176.870 -0.052 0.000 1.088 133 L CA 1.438 56.254 54.840 -0.041 0.000 0.849 133 L CB -0.932 41.129 42.059 0.004 0.000 1.012 133 L HN 0.093 nan 8.230 nan 0.000 0.468 134 T N -4.946 109.567 114.554 -0.068 0.000 3.044 134 T HA -0.037 4.312 4.350 -0.002 0.000 0.255 134 T C 1.168 175.837 174.700 -0.053 0.000 1.073 134 T CA 0.145 62.212 62.100 -0.055 0.000 1.125 134 T CB -0.238 68.601 68.868 -0.048 0.000 0.908 134 T HN 0.060 nan 8.240 nan 0.000 0.480 135 T N 1.753 116.270 114.554 -0.062 0.000 2.946 135 T HA 0.155 4.504 4.350 -0.002 0.000 0.311 135 T C 0.839 175.518 174.700 -0.036 0.000 1.063 135 T CA 0.141 62.213 62.100 -0.046 0.000 1.139 135 T CB 0.355 69.197 68.868 -0.044 0.000 0.994 135 T HN 0.329 nan 8.240 nan 0.000 0.547 136 S N 2.103 117.786 115.700 -0.029 0.000 2.539 136 S HA 0.092 4.561 4.470 -0.002 0.000 0.221 136 S C 1.827 176.416 174.600 -0.019 0.000 0.987 136 S CA 0.132 58.317 58.200 -0.024 0.000 0.929 136 S CB 0.390 63.577 63.200 -0.022 0.000 0.832 136 S HN 0.856 nan 8.310 nan 0.000 0.492 137 S N 0.048 115.738 115.700 -0.016 0.000 2.575 137 S HA 0.464 4.933 4.470 -0.002 0.000 0.230 137 S C 1.574 176.174 174.600 -0.001 0.000 1.062 137 S CA 0.607 58.801 58.200 -0.009 0.000 0.913 137 S CB 0.099 63.293 63.200 -0.010 0.000 0.837 137 S HN 0.702 nan 8.310 nan 0.000 0.487 138 G N 2.140 110.939 108.800 -0.001 0.000 2.179 138 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.260 138 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.260 138 G C -0.337 174.582 174.900 0.030 0.000 0.977 138 G CA 0.005 45.114 45.100 0.016 0.000 0.641 138 G HN 0.532 nan 8.290 nan 0.000 0.533 139 N N 0.538 119.250 118.700 0.020 0.000 2.452 139 N HA 0.329 5.068 4.740 -0.002 0.000 0.266 139 N C 1.570 177.103 175.510 0.040 0.000 1.175 139 N CA -0.081 52.986 53.050 0.029 0.000 0.945 139 N CB 1.140 39.636 38.487 0.014 0.000 1.063 139 N HN 0.240 nan 8.380 nan 0.000 0.472 140 L N 1.433 122.693 121.223 0.061 0.000 2.376 140 L HA -0.066 4.273 4.340 -0.002 0.000 0.219 140 L C 2.091 179.006 176.870 0.075 0.000 1.133 140 L CA 0.553 55.425 54.840 0.053 0.000 0.816 140 L CB -0.143 41.956 42.059 0.066 0.000 0.933 140 L HN 0.591 nan 8.230 nan 0.000 0.449 141 A N -0.098 122.781 122.820 0.099 0.000 2.121 141 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 141 A C 2.043 179.702 177.584 0.124 0.000 1.154 141 A CA 1.392 53.514 52.037 0.140 0.000 0.679 141 A CB -0.622 18.457 19.000 0.132 0.000 0.795 141 A HN 0.416 nan 8.150 nan 0.000 0.458 142 G N -1.671 107.168 108.800 0.065 0.000 3.337 142 G HA2 0.316 4.275 3.960 -0.002 0.000 0.246 142 G HA3 0.316 4.275 3.960 -0.002 0.000 0.246 142 G C 0.807 175.720 174.900 0.023 0.000 1.131 142 G CA 0.117 45.238 45.100 0.035 0.000 0.773 142 G HN 0.561 nan 8.290 nan 0.000 0.544 143 Q N -0.559 119.269 119.800 0.048 0.000 2.140 143 Q HA 0.089 4.428 4.340 -0.002 0.000 0.227 143 Q C -1.344 174.738 176.000 0.137 0.000 0.798 143 Q CA -0.822 55.015 55.803 0.057 0.000 0.987 143 Q CB 1.022 29.823 28.738 0.105 0.000 1.161 143 Q HN 0.216 nan 8.270 nan 0.000 0.480 144 P HA -0.215 nan 4.420 nan 0.000 0.216 144 P C 1.369 178.723 177.300 0.090 0.000 1.157 144 P CA 1.311 64.494 63.100 0.138 0.000 0.880 144 P CB 0.112 31.950 31.700 0.230 0.000 0.791 145 V N -0.351 119.493 119.914 -0.116 0.000 2.626 145 V HA -0.204 3.915 4.120 -0.002 0.000 0.252 145 V C 2.431 178.483 176.094 -0.070 0.000 1.067 145 V CA 1.928 64.103 62.300 -0.209 0.000 1.081 145 V CB -1.780 29.783 31.823 -0.432 0.000 0.686 145 V HN 0.116 nan 8.190 nan 0.000 0.468 146 A N -0.546 122.246 122.820 -0.047 0.000 1.969 146 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 146 A C 1.920 179.468 177.584 -0.059 0.000 1.169 146 A CA 1.499 53.469 52.037 -0.112 0.000 0.635 146 A CB -0.574 18.227 19.000 -0.332 0.000 0.810 146 A HN 0.498 nan 8.150 nan 0.000 0.445 147 F N -0.694 119.228 119.950 -0.046 0.000 2.615 147 F HA 0.180 4.706 4.527 -0.002 0.000 0.297 147 F C 1.733 177.538 175.800 0.009 0.000 1.124 147 F CA 0.620 58.638 58.000 0.031 0.000 1.451 147 F CB 0.019 38.979 39.000 -0.066 0.000 1.103 147 F HN 0.081 nan 8.300 nan 0.000 0.569 148 L N -0.819 120.492 121.223 0.147 0.000 2.463 148 L HA 0.130 4.469 4.340 -0.002 0.000 0.219 148 L C 0.414 177.296 176.870 0.020 0.000 1.088 148 L CA 0.127 55.009 54.840 0.071 0.000 0.849 148 L CB 0.042 42.135 42.059 0.057 0.000 1.012 148 L HN -0.081 nan 8.230 nan 0.000 0.468 149 L N 0.629 121.855 121.223 0.006 0.000 2.290 149 L HA 0.127 4.466 4.340 -0.002 0.000 0.284 149 L C 1.185 178.045 176.870 -0.017 0.000 1.078 149 L CA -0.094 54.737 54.840 -0.015 0.000 0.815 149 L CB 1.383 43.426 42.059 -0.026 0.000 1.162 149 L HN 0.082 nan 8.230 nan 0.000 0.435 150 K N 1.746 122.132 120.400 -0.024 0.000 2.097 150 K HA -0.179 4.139 4.320 -0.002 0.000 0.206 150 K C 1.324 177.898 176.600 -0.043 0.000 1.049 150 K CA 1.350 57.616 56.287 -0.035 0.000 0.933 150 K CB 0.145 32.627 32.500 -0.030 0.000 0.717 150 K HN 0.520 nan 8.250 nan 0.000 0.442 151 E N 0.657 120.836 120.200 -0.034 0.000 2.338 151 E HA -0.102 4.247 4.350 -0.002 0.000 0.197 151 E C 1.206 177.785 176.600 -0.036 0.000 1.007 151 E CA 0.749 57.128 56.400 -0.035 0.000 0.849 151 E CB 0.031 29.713 29.700 -0.031 0.000 0.774 151 E HN 0.219 nan 8.360 nan 0.000 0.506 152 L N 0.011 121.217 121.223 -0.028 0.000 2.640 152 L HA 0.141 4.480 4.340 -0.002 0.000 0.230 152 L C 0.796 177.599 176.870 -0.112 0.000 1.123 152 L CA -0.193 54.644 54.840 -0.004 0.000 0.900 152 L CB 0.163 42.275 42.059 0.088 0.000 1.146 152 L HN -0.110 nan 8.230 nan 0.000 0.484 153 K N 0.951 121.257 120.400 -0.156 0.000 2.451 153 K HA 0.176 4.495 4.320 -0.002 0.000 0.280 153 K C 1.166 177.585 176.600 -0.301 0.000 1.020 153 K CA 0.964 57.087 56.287 -0.273 0.000 1.008 153 K CB 0.282 32.677 32.500 -0.175 0.000 0.917 153 K HN 0.200 nan 8.250 nan 0.000 0.478 154 G N 3.604 112.130 108.800 -0.457 0.000 2.162 154 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.260 154 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.260 154 G C 0.586 175.320 174.900 -0.277 0.000 0.976 154 G CA 0.247 45.147 45.100 -0.334 0.000 0.655 154 G HN 0.645 nan 8.290 nan 0.000 0.533 155 K N -0.547 119.663 120.400 -0.316 0.000 2.404 155 K HA 0.346 4.665 4.320 -0.002 0.000 0.194 155 K C 0.503 177.129 176.600 0.044 0.000 1.023 155 K CA 0.721 56.960 56.287 -0.081 0.000 1.094 155 K CB -0.043 32.480 32.500 0.037 0.000 0.841 155 K HN 0.796 nan 8.250 nan 0.000 0.523 156 F N -0.412 119.478 119.950 -0.100 0.000 2.668 156 F HA 0.522 5.048 4.527 -0.002 0.000 0.309 156 F C -2.864 172.905 175.800 -0.052 0.000 1.117 156 F CA -2.829 55.120 58.000 -0.085 0.000 0.951 156 F CB 0.295 39.209 39.000 -0.144 0.000 1.323 156 F HN -0.261 nan 8.300 nan 0.000 0.451 157 P HA 0.069 nan 4.420 nan 0.000 0.269 157 P C -0.860 176.540 177.300 0.167 0.000 1.215 157 P CA -0.088 63.129 63.100 0.194 0.000 0.780 157 P CB 0.747 32.668 31.700 0.369 0.000 0.898 158 D N 0.842 121.258 120.400 0.027 0.000 2.401 158 D HA 0.104 4.743 4.640 -0.002 0.000 0.254 158 D C 0.087 176.259 176.300 -0.214 0.000 1.192 158 D CA 0.171 54.142 54.000 -0.049 0.000 0.885 158 D CB 0.704 41.468 40.800 -0.059 0.000 1.147 158 D HN 0.029 nan 8.370 nan 0.000 0.478 159 V N 5.043 124.888 119.914 -0.116 0.000 2.465 159 V HA 0.181 4.300 4.120 -0.002 0.000 0.279 159 V C -1.959 174.083 176.094 -0.087 0.000 1.045 159 V CA -1.681 60.428 62.300 -0.317 0.000 0.938 159 V CB 1.244 33.109 31.823 0.070 0.000 0.986 159 V HN 0.363 nan 8.190 nan 0.000 0.467 160 P HA 0.211 nan 4.420 nan 0.000 0.262 160 P C 0.941 178.340 177.300 0.164 0.000 1.182 160 P CA 1.404 64.490 63.100 -0.023 0.000 0.761 160 P CB 0.507 32.188 31.700 -0.032 0.000 0.795 161 G N 1.752 110.622 108.800 0.117 0.000 2.194 161 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.236 161 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.236 161 G C 0.403 175.281 174.900 -0.036 0.000 0.987 161 G CA -0.323 44.789 45.100 0.020 0.000 0.635 161 G HN 0.455 nan 8.290 nan 0.000 0.520 162 F N 1.787 121.797 119.950 0.100 0.000 2.683 162 F HA 0.282 4.807 4.527 -0.002 0.000 0.306 162 F C 2.139 177.798 175.800 -0.235 0.000 1.102 162 F CA 0.665 58.607 58.000 -0.096 0.000 1.244 162 F CB 0.699 39.692 39.000 -0.011 0.000 1.029 162 F HN 0.210 nan 8.300 nan 0.000 0.545 163 S N 0.228 115.984 115.700 0.094 0.000 2.474 163 S HA -0.181 4.288 4.470 -0.002 0.000 0.235 163 S C 1.791 176.407 174.600 0.026 0.000 0.997 163 S CA 0.659 58.886 58.200 0.045 0.000 0.949 163 S CB -0.853 62.392 63.200 0.075 0.000 0.766 163 S HN 0.692 nan 8.310 nan 0.000 0.517 164 W N 1.973 123.309 121.300 0.060 0.000 2.595 164 W HA 0.279 4.937 4.660 -0.002 0.000 0.257 164 W C -0.291 176.270 176.519 0.070 0.000 1.267 164 W CA -0.380 56.989 57.345 0.040 0.000 1.300 164 W CB -1.026 28.435 29.460 0.002 0.000 1.120 164 W HN -0.017 nan 8.180 nan 0.000 0.618 165 V N 3.085 122.525 119.914 -0.789 0.000 2.614 165 V HA 0.185 4.303 4.120 -0.002 0.000 0.291 165 V C 0.243 176.206 176.094 -0.219 0.000 1.049 165 V CA 0.599 62.482 62.300 -0.696 0.000 1.038 165 V CB 1.019 32.429 31.823 -0.689 0.000 0.980 165 V HN -0.038 nan 8.190 nan 0.000 0.481 166 T N 6.353 120.838 114.554 -0.115 0.000 2.847 166 T HA 0.368 4.717 4.350 -0.002 0.000 0.291 166 T C -2.566 172.117 174.700 -0.029 0.000 0.998 166 T CA -1.063 61.011 62.100 -0.045 0.000 0.967 166 T CB 1.543 70.412 68.868 0.002 0.000 0.954 166 T HN 0.469 nan 8.240 nan 0.000 0.441 167 P HA 0.052 nan 4.420 nan 0.000 0.255 167 P C 0.357 177.656 177.300 -0.002 0.000 1.151 167 P CA 0.149 63.241 63.100 -0.014 0.000 0.767 167 P CB 0.391 32.072 31.700 -0.031 0.000 0.736 168 A N 5.588 128.415 122.820 0.011 0.000 1.855 168 A HA 0.043 4.362 4.320 -0.002 0.000 0.213 168 A C 1.071 178.655 177.584 0.001 0.000 1.195 168 A CA 1.145 53.190 52.037 0.013 0.000 0.610 168 A CB -0.473 18.541 19.000 0.024 0.000 0.837 168 A HN 0.618 nan 8.150 nan 0.000 0.444 169 I N -1.823 118.744 120.570 -0.005 0.000 2.957 169 I HA 0.611 4.780 4.170 -0.002 0.000 0.310 169 I C -0.117 175.991 176.117 -0.015 0.000 1.063 169 I CA -0.759 60.535 61.300 -0.011 0.000 1.033 169 I CB 1.169 39.162 38.000 -0.011 0.000 1.230 169 I HN 0.211 nan 8.210 nan 0.000 0.447 170 S N 2.512 118.204 115.700 -0.013 0.000 2.646 170 S HA 0.609 5.078 4.470 -0.002 0.000 0.276 170 S C 1.192 175.787 174.600 -0.009 0.000 1.222 170 S CA -0.062 58.130 58.200 -0.014 0.000 1.014 170 S CB 1.488 64.680 63.200 -0.014 0.000 0.991 170 S HN 1.128 nan 8.310 nan 0.000 0.533 171 A N 1.421 124.236 122.820 -0.008 0.000 2.139 171 A HA -0.075 4.244 4.320 -0.002 0.000 0.221 171 A C 1.845 179.454 177.584 0.042 0.000 1.159 171 A CA 1.590 53.628 52.037 0.001 0.000 0.662 171 A CB -0.719 18.280 19.000 -0.003 0.000 0.796 171 A HN 0.741 nan 8.150 nan 0.000 0.463 172 K N 0.114 120.541 120.400 0.046 0.000 2.444 172 K HA 0.053 4.372 4.320 -0.002 0.000 0.193 172 K C 0.085 176.735 176.600 0.083 0.000 1.024 172 K CA 0.567 56.908 56.287 0.091 0.000 1.077 172 K CB 0.210 32.721 32.500 0.018 0.000 0.833 172 K HN 0.407 nan 8.250 nan 0.000 0.517 173 D N -0.167 120.267 120.400 0.057 0.000 2.462 173 D HA 0.127 4.766 4.640 -0.002 0.000 0.221 173 D C -0.355 175.991 176.300 0.078 0.000 1.173 173 D CA 0.062 54.093 54.000 0.052 0.000 0.831 173 D CB 0.630 41.438 40.800 0.013 0.000 1.001 173 D HN 0.168 nan 8.370 nan 0.000 0.499 174 I N 0.340 120.961 120.570 0.084 0.000 2.647 174 I HA 0.335 4.504 4.170 -0.002 0.000 0.295 174 I C -1.628 174.494 176.117 0.009 0.000 1.078 174 I CA -0.798 60.505 61.300 0.004 0.000 1.048 174 I CB 2.470 40.371 38.000 -0.165 0.000 1.239 174 I HN -0.402 nan 8.210 nan 0.000 0.421 175 V N 7.071 126.990 119.914 0.009 0.000 2.577 175 V HA 0.405 4.524 4.120 -0.002 0.000 0.303 175 V C -1.163 174.978 176.094 0.078 0.000 1.042 175 V CA -0.492 61.843 62.300 0.058 0.000 0.872 175 V CB 1.699 33.628 31.823 0.178 0.000 0.998 175 V HN 0.525 nan 8.190 nan 0.000 0.423 176 Y N 4.715 125.132 120.300 0.194 0.000 2.310 176 Y HA 0.685 5.234 4.550 -0.002 0.000 0.326 176 Y C 0.274 176.329 175.900 0.258 0.000 1.151 176 Y CA -0.650 57.586 58.100 0.227 0.000 1.195 176 Y CB 1.462 40.016 38.460 0.156 0.000 1.210 176 Y HN 0.415 nan 8.280 nan 0.000 0.483 177 I N 1.449 122.245 120.570 0.376 0.000 2.534 177 I HA 0.456 4.624 4.170 -0.002 0.000 0.288 177 I C 0.413 176.620 176.117 0.151 0.000 1.077 177 I CA -0.440 61.006 61.300 0.243 0.000 1.051 177 I CB 2.119 40.175 38.000 0.093 0.000 1.234 177 I HN 0.804 nan 8.210 nan 0.000 0.425 178 G N 5.130 114.011 108.800 0.136 0.000 2.184 178 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.206 178 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.206 178 G C 0.144 175.068 174.900 0.039 0.000 0.995 178 G CA -0.709 44.434 45.100 0.072 0.000 0.651 178 G HN 0.455 nan 8.290 nan 0.000 0.511 179 L N 0.670 121.917 121.223 0.040 0.000 2.578 179 L HA 0.306 4.644 4.340 -0.002 0.000 0.279 179 L C 1.696 178.527 176.870 -0.065 0.000 1.227 179 L CA 1.399 56.204 54.840 -0.059 0.000 0.900 179 L CB 0.252 42.226 42.059 -0.142 0.000 1.144 179 L HN 0.611 nan 8.230 nan 0.000 0.496 180 R N 0.152 120.586 120.500 -0.110 0.000 2.395 180 R HA 0.169 4.508 4.340 -0.002 0.000 0.280 180 R C -0.690 175.553 176.300 -0.095 0.000 0.742 180 R CA -0.425 55.624 56.100 -0.086 0.000 0.969 180 R CB 0.125 30.393 30.300 -0.055 0.000 1.679 180 R HN 0.490 nan 8.270 nan 0.000 0.480 181 D N 1.362 121.690 120.400 -0.121 0.000 2.714 181 D HA 0.217 4.856 4.640 -0.002 0.000 0.264 181 D C -1.393 174.918 176.300 0.017 0.000 1.231 181 D CA -0.272 53.705 54.000 -0.039 0.000 0.802 181 D CB 1.581 42.373 40.800 -0.014 0.000 1.319 181 D HN 0.047 nan 8.370 nan 0.000 0.528 182 V N 2.248 122.138 119.914 -0.040 0.000 2.417 182 V HA 0.384 4.503 4.120 -0.002 0.000 0.291 182 V C 0.326 176.403 176.094 -0.029 0.000 1.024 182 V CA -0.914 61.357 62.300 -0.049 0.000 0.861 182 V CB 1.711 33.469 31.823 -0.110 0.000 0.985 182 V HN 0.295 nan 8.190 nan 0.000 0.436 183 D N 5.832 126.226 120.400 -0.009 0.000 2.368 183 D HA 0.184 4.823 4.640 -0.002 0.000 0.240 183 D C -1.450 174.857 176.300 0.011 0.000 1.169 183 D CA -1.544 52.453 54.000 -0.005 0.000 0.906 183 D CB 1.320 42.117 40.800 -0.006 0.000 1.187 183 D HN 0.236 nan 8.370 nan 0.000 0.435 184 P HA -0.121 nan 4.420 nan 0.000 0.215 184 P C 1.376 178.728 177.300 0.087 0.000 1.157 184 P CA 1.575 64.698 63.100 0.039 0.000 0.874 184 P CB 0.167 31.869 31.700 0.003 0.000 0.790 185 G N -0.181 108.644 108.800 0.041 0.000 2.418 185 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 185 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 185 G C 1.446 176.399 174.900 0.088 0.000 1.158 185 G CA 0.678 45.811 45.100 0.055 0.000 0.771 185 G HN 0.297 nan 8.290 nan 0.000 0.545 186 E N -0.671 119.549 120.200 0.035 0.000 2.106 186 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 186 E C 2.143 178.732 176.600 -0.019 0.000 0.984 186 E CA 0.584 56.975 56.400 -0.015 0.000 0.806 186 E CB -0.286 29.379 29.700 -0.058 0.000 0.750 186 E HN 0.567 nan 8.360 nan 0.000 0.458 187 H N -0.160 118.871 119.070 -0.066 0.000 2.353 187 H HA -0.183 4.371 4.556 -0.002 0.000 0.300 187 H C 2.082 177.395 175.328 -0.024 0.000 1.090 187 H CA 1.638 57.632 56.048 -0.089 0.000 1.327 187 H CB -0.071 29.649 29.762 -0.070 0.000 1.383 187 H HN 0.213 nan 8.280 nan 0.000 0.508 188 Y N 1.332 121.594 120.300 -0.063 0.000 2.128 188 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 188 Y C 2.557 178.387 175.900 -0.117 0.000 1.154 188 Y CA 1.868 59.916 58.100 -0.086 0.000 1.149 188 Y CB -0.631 37.813 38.460 -0.027 0.000 0.976 188 Y HN 0.141 nan 8.280 nan 0.000 0.505 189 I N 0.575 121.093 120.570 -0.086 0.000 2.142 189 I HA -0.324 3.845 4.170 -0.002 0.000 0.240 189 I C 2.539 178.538 176.117 -0.197 0.000 1.078 189 I CA 2.003 63.212 61.300 -0.152 0.000 1.343 189 I CB -0.605 37.373 38.000 -0.037 0.000 1.046 189 I HN 0.397 nan 8.210 nan 0.000 0.405 190 I N -1.215 119.243 120.570 -0.187 0.000 2.361 190 I HA -0.205 3.964 4.170 -0.002 0.000 0.251 190 I C 2.279 178.304 176.117 -0.152 0.000 1.133 190 I CA 1.413 62.629 61.300 -0.142 0.000 1.413 190 I CB -0.481 37.410 38.000 -0.182 0.000 1.073 190 I HN 0.098 nan 8.210 nan 0.000 0.424 191 K N 1.345 121.575 120.400 -0.283 0.000 2.044 191 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 191 K C 2.176 178.631 176.600 -0.242 0.000 1.049 191 K CA 1.768 57.904 56.287 -0.252 0.000 0.945 191 K CB -0.870 31.418 32.500 -0.354 0.000 0.724 191 K HN 0.350 nan 8.250 nan 0.000 0.440 192 T N 1.989 116.318 114.554 -0.375 0.000 2.788 192 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 192 T C 1.573 176.147 174.700 -0.210 0.000 1.044 192 T CA 0.956 62.834 62.100 -0.369 0.000 1.139 192 T CB -0.044 68.439 68.868 -0.642 0.000 0.867 192 T HN -0.041 nan 8.240 nan 0.000 0.454 193 L N 0.338 121.459 121.223 -0.170 0.000 2.591 193 L HA 0.364 4.703 4.340 -0.002 0.000 0.228 193 L C 1.774 178.611 176.870 -0.055 0.000 1.133 193 L CA 0.405 55.188 54.840 -0.094 0.000 0.880 193 L CB -0.880 41.137 42.059 -0.070 0.000 1.033 193 L HN 0.401 nan 8.230 nan 0.000 0.450 194 G N 0.471 109.234 108.800 -0.063 0.000 2.273 194 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.280 194 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.280 194 G C 0.413 175.310 174.900 -0.004 0.000 1.047 194 G CA 0.107 45.185 45.100 -0.036 0.000 0.869 194 G HN 0.328 nan 8.290 nan 0.000 0.502 195 I N -0.318 120.266 120.570 0.024 0.000 2.588 195 I HA 0.207 4.376 4.170 -0.002 0.000 0.283 195 I C 0.872 177.006 176.117 0.029 0.000 1.119 195 I CA -0.467 60.873 61.300 0.067 0.000 1.419 195 I CB 0.898 38.980 38.000 0.138 0.000 1.394 195 I HN 0.047 nan 8.210 nan 0.000 0.562 196 K N 6.970 127.300 120.400 -0.117 0.000 2.322 196 K HA 0.276 4.595 4.320 -0.002 0.000 0.283 196 K C -1.240 175.239 176.600 -0.201 0.000 1.042 196 K CA 0.089 56.111 56.287 -0.441 0.000 0.958 196 K CB 0.356 32.265 32.500 -0.985 0.000 0.984 196 K HN 0.423 nan 8.250 nan 0.000 0.473 197 Y N 1.126 121.192 120.300 -0.390 0.000 2.581 197 Y HA 0.583 5.131 4.550 -0.002 0.000 0.337 197 Y C -1.610 173.987 175.900 -0.505 0.000 1.108 197 Y CA -1.606 56.363 58.100 -0.219 0.000 1.033 197 Y CB 0.912 39.359 38.460 -0.022 0.000 1.318 197 Y HN 0.309 nan 8.280 nan 0.000 0.459 198 F N 2.541 122.613 119.950 0.203 0.000 2.443 198 F HA 0.525 5.051 4.527 -0.001 0.000 0.369 198 F C 0.463 176.369 175.800 0.176 0.000 1.090 198 F CA -0.689 57.378 58.000 0.112 0.000 1.129 198 F CB 1.429 40.441 39.000 0.022 0.000 1.367 198 F HN 0.725 nan 8.300 nan 0.000 0.465 199 S N 2.210 118.113 115.700 0.338 0.000 2.626 199 S HA 0.184 4.653 4.470 -0.002 0.000 0.257 199 S C 1.471 176.160 174.600 0.149 0.000 1.288 199 S CA -0.766 57.548 58.200 0.190 0.000 0.980 199 S CB 0.740 64.017 63.200 0.129 0.000 0.975 199 S HN 0.493 nan 8.310 nan 0.000 0.577 200 M N 0.794 120.446 119.600 0.086 0.000 2.267 200 M HA -0.071 4.408 4.480 -0.002 0.000 0.263 200 M C 2.172 178.516 176.300 0.073 0.000 1.063 200 M CA 1.439 56.781 55.300 0.071 0.000 1.090 200 M CB -2.375 30.252 32.600 0.044 0.000 1.392 200 M HN 0.831 nan 8.290 nan 0.000 0.422 201 T N 0.391 114.990 114.554 0.075 0.000 2.746 201 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 201 T C 1.710 176.458 174.700 0.080 0.000 1.039 201 T CA 1.542 63.682 62.100 0.067 0.000 1.142 201 T CB -0.073 68.834 68.868 0.065 0.000 0.866 201 T HN 0.321 nan 8.240 nan 0.000 0.444 202 E N 0.517 120.788 120.200 0.118 0.000 2.152 202 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 202 E C 2.291 178.976 176.600 0.141 0.000 0.983 202 E CA 0.342 56.829 56.400 0.145 0.000 0.818 202 E CB -0.473 29.359 29.700 0.220 0.000 0.758 202 E HN 0.249 nan 8.360 nan 0.000 0.467 203 V N 1.576 121.565 119.914 0.124 0.000 2.427 203 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 203 V C 1.423 177.537 176.094 0.033 0.000 1.051 203 V CA 1.885 64.222 62.300 0.061 0.000 1.048 203 V CB -0.427 31.427 31.823 0.051 0.000 0.666 203 V HN 0.215 nan 8.190 nan 0.000 0.456 204 D N -0.046 120.379 120.400 0.042 0.000 2.117 204 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 204 D C 2.153 178.466 176.300 0.022 0.000 0.982 204 D CA 1.357 55.373 54.000 0.027 0.000 0.828 204 D CB -0.160 40.658 40.800 0.031 0.000 0.967 204 D HN 0.431 nan 8.370 nan 0.000 0.464 205 K N 0.439 120.859 120.400 0.033 0.000 2.025 205 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 205 K C 2.096 178.708 176.600 0.020 0.000 1.049 205 K CA 0.805 57.109 56.287 0.028 0.000 0.933 205 K CB -0.008 32.514 32.500 0.037 0.000 0.714 205 K HN 0.106 nan 8.250 nan 0.000 0.438 206 L N -0.334 120.905 121.223 0.026 0.000 2.298 206 L HA 0.219 4.558 4.340 -0.002 0.000 0.209 206 L C 0.795 177.648 176.870 -0.029 0.000 1.084 206 L CA 0.265 55.109 54.840 0.008 0.000 0.816 206 L CB 0.020 42.095 42.059 0.027 0.000 0.967 206 L HN 0.487 nan 8.230 nan 0.000 0.460 207 G N 0.284 109.060 108.800 -0.040 0.000 2.719 207 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.686 207 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.686 207 G C -0.012 174.814 174.900 -0.123 0.000 1.201 207 G CA -0.268 44.784 45.100 -0.080 0.000 0.768 207 G HN -0.002 nan 8.290 nan 0.000 0.629 208 I N 2.119 122.588 120.570 -0.167 0.000 2.454 208 I HA 0.085 4.254 4.170 -0.002 0.000 0.254 208 I C 2.496 178.484 176.117 -0.215 0.000 1.156 208 I CA 2.905 64.092 61.300 -0.187 0.000 1.433 208 I CB -0.517 37.374 38.000 -0.182 0.000 1.082 208 I HN 0.913 nan 8.210 nan 0.000 0.432 209 G N -0.013 108.603 108.800 -0.307 0.000 2.433 209 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.216 209 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.216 209 G C 1.734 176.602 174.900 -0.053 0.000 1.186 209 G CA 0.981 45.972 45.100 -0.181 0.000 0.779 209 G HN 0.326 nan 8.290 nan 0.000 0.543 210 K N 0.289 120.635 120.400 -0.089 0.000 2.148 210 K HA 0.054 4.373 4.320 -0.002 0.000 0.204 210 K C 2.482 178.978 176.600 -0.173 0.000 1.050 210 K CA 0.904 57.145 56.287 -0.077 0.000 0.942 210 K CB -0.578 31.895 32.500 -0.045 0.000 0.724 210 K HN 0.160 nan 8.250 nan 0.000 0.446 211 V N 0.798 120.547 119.914 -0.276 0.000 2.287 211 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 211 V C 2.292 177.971 176.094 -0.692 0.000 1.053 211 V CA 1.786 63.702 62.300 -0.640 0.000 1.027 211 V CB -0.451 31.035 31.823 -0.561 0.000 0.646 211 V HN 0.356 nan 8.190 nan 0.000 0.447 212 M N -0.777 118.578 119.600 -0.409 0.000 2.175 212 M HA -0.117 4.362 4.480 -0.002 0.000 0.264 212 M C 2.103 178.095 176.300 -0.512 0.000 1.063 212 M CA 1.376 56.357 55.300 -0.532 0.000 1.119 212 M CB -1.238 31.208 32.600 -0.257 0.000 1.377 212 M HN 0.458 nan 8.290 nan 0.000 0.415 213 E N 0.559 120.646 120.200 -0.187 0.000 2.051 213 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 213 E C 1.839 178.427 176.600 -0.021 0.000 0.991 213 E CA 1.363 57.752 56.400 -0.019 0.000 0.799 213 E CB 0.140 29.852 29.700 0.020 0.000 0.748 213 E HN 0.539 nan 8.360 nan 0.000 0.449 214 E N -0.660 119.493 120.200 -0.079 0.000 2.152 214 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 214 E C 2.052 178.721 176.600 0.115 0.000 0.983 214 E CA 1.255 57.693 56.400 0.062 0.000 0.818 214 E CB 0.083 29.887 29.700 0.174 0.000 0.758 214 E HN 0.223 nan 8.360 nan 0.000 0.467 215 T N 0.744 115.214 114.554 -0.141 0.000 2.746 215 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 215 T C 1.360 176.118 174.700 0.097 0.000 1.039 215 T CA 1.012 63.081 62.100 -0.051 0.000 1.142 215 T CB -0.193 68.445 68.868 -0.384 0.000 0.866 215 T HN 0.083 nan 8.240 nan 0.000 0.444 216 F N 1.933 121.936 119.950 0.090 0.000 2.206 216 F HA 0.013 4.538 4.527 -0.003 0.000 0.298 216 F C 2.854 178.705 175.800 0.085 0.000 1.090 216 F CA 0.587 58.630 58.000 0.073 0.000 1.323 216 F CB -1.304 37.713 39.000 0.028 0.000 1.028 216 F HN 0.198 nan 8.300 nan 0.000 0.492 217 S N -0.650 115.213 115.700 0.272 0.000 2.382 217 S HA -0.276 4.192 4.470 -0.002 0.000 0.228 217 S C 2.046 176.759 174.600 0.189 0.000 1.027 217 S CA 1.071 59.385 58.200 0.190 0.000 0.991 217 S CB -1.374 61.920 63.200 0.157 0.000 0.823 217 S HN 0.443 nan 8.310 nan 0.000 0.469 218 Y N 2.150 122.518 120.300 0.112 0.000 2.133 218 Y HA 0.142 4.691 4.550 -0.002 0.000 0.287 218 Y C 2.059 178.009 175.900 0.084 0.000 1.134 218 Y CA 1.490 59.643 58.100 0.089 0.000 1.133 218 Y CB -0.352 38.169 38.460 0.102 0.000 0.987 218 Y HN 0.202 nan 8.280 nan 0.000 0.502 219 L N -0.592 120.749 121.223 0.197 0.000 2.179 219 L HA -0.079 4.259 4.340 -0.002 0.000 0.208 219 L C 1.490 178.385 176.870 0.042 0.000 1.096 219 L CA 0.851 55.745 54.840 0.091 0.000 0.779 219 L CB -0.169 42.029 42.059 0.231 0.000 0.922 219 L HN 0.257 nan 8.230 nan 0.000 0.443 220 L N -1.527 119.749 121.223 0.089 0.000 2.858 220 L HA 0.264 4.603 4.340 -0.002 0.000 0.251 220 L C 2.218 179.100 176.870 0.020 0.000 1.149 220 L CA 0.030 54.893 54.840 0.039 0.000 0.955 220 L CB -0.042 42.037 42.059 0.032 0.000 1.289 220 L HN 0.096 nan 8.230 nan 0.000 0.542 221 G N 0.737 109.552 108.800 0.025 0.000 2.446 221 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 221 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 221 G C 1.766 176.661 174.900 -0.008 0.000 1.168 221 G CA 0.546 45.656 45.100 0.016 0.000 0.771 221 G HN 0.263 nan 8.290 nan 0.000 0.551 222 R N -1.015 119.467 120.500 -0.030 0.000 2.140 222 R HA 0.192 4.531 4.340 -0.002 0.000 0.213 222 R C -0.005 176.279 176.300 -0.027 0.000 1.059 222 R CA 0.579 56.660 56.100 -0.031 0.000 1.000 222 R CB 0.244 30.516 30.300 -0.047 0.000 0.910 222 R HN 0.041 nan 8.270 nan 0.000 0.455 223 K N 0.893 121.275 120.400 -0.029 0.000 2.525 223 K HA 0.270 4.589 4.320 -0.002 0.000 0.254 223 K C -1.340 175.245 176.600 -0.023 0.000 0.934 223 K CA -0.879 55.394 56.287 -0.024 0.000 0.802 223 K CB 2.339 34.824 32.500 -0.024 0.000 1.295 223 K HN -0.267 nan 8.250 nan 0.000 0.433 224 K N 2.938 123.324 120.400 -0.025 0.000 2.297 224 K HA 0.318 4.637 4.320 -0.002 0.000 0.286 224 K C 0.156 176.739 176.600 -0.028 0.000 1.053 224 K CA -0.223 56.043 56.287 -0.034 0.000 0.940 224 K CB 0.729 33.204 32.500 -0.043 0.000 1.019 224 K HN 0.588 nan 8.250 nan 0.000 0.475 225 R N 1.913 122.394 120.500 -0.032 0.000 2.752 225 R HA 0.548 4.887 4.340 -0.002 0.000 0.271 225 R C -2.961 173.311 176.300 -0.046 0.000 1.026 225 R CA -2.243 53.840 56.100 -0.029 0.000 0.901 225 R CB 0.127 30.419 30.300 -0.013 0.000 1.243 225 R HN 0.238 nan 8.270 nan 0.000 0.463 226 P HA 0.167 nan 4.420 nan 0.000 0.267 226 P C -0.545 176.741 177.300 -0.024 0.000 1.200 226 P CA 0.083 63.123 63.100 -0.100 0.000 0.772 226 P CB 0.437 31.982 31.700 -0.257 0.000 0.855 227 I N 2.016 122.603 120.570 0.029 0.000 2.493 227 I HA 0.333 4.501 4.170 -0.002 0.000 0.298 227 I C 0.126 176.356 176.117 0.189 0.000 0.998 227 I CA -0.637 60.719 61.300 0.093 0.000 1.137 227 I CB 1.495 39.538 38.000 0.073 0.000 1.310 227 I HN 0.416 nan 8.210 nan 0.000 0.445 228 H N 5.720 124.872 119.070 0.137 0.000 2.646 228 H HA 0.492 5.048 4.556 -0.001 0.000 0.328 228 H C -1.464 173.958 175.328 0.157 0.000 0.998 228 H CA -0.728 55.448 56.048 0.213 0.000 1.225 228 H CB 1.414 31.324 29.762 0.246 0.000 1.457 228 H HN 0.417 nan 8.280 nan 0.000 0.505 229 L N 4.625 125.805 121.223 -0.072 0.000 2.265 229 L HA 0.426 4.765 4.340 -0.002 0.000 0.289 229 L C -0.660 176.205 176.870 -0.009 0.000 1.033 229 L CA 0.051 54.905 54.840 0.024 0.000 0.814 229 L CB 1.328 43.395 42.059 0.013 0.000 1.203 229 L HN 0.563 nan 8.230 nan 0.000 0.423 230 S N 5.414 121.162 115.700 0.079 0.000 2.474 230 S HA 0.459 4.928 4.470 -0.002 0.000 0.320 230 S C -0.949 173.541 174.600 -0.184 0.000 1.067 230 S CA -0.417 57.761 58.200 -0.036 0.000 1.127 230 S CB -0.176 62.921 63.200 -0.171 0.000 0.971 230 S HN 0.446 nan 8.310 nan 0.000 0.472 231 F N 4.489 124.311 119.950 -0.213 0.000 2.361 231 F HA 0.389 4.915 4.527 -0.001 0.000 0.364 231 F C 0.129 175.768 175.800 -0.267 0.000 1.120 231 F CA -1.275 56.610 58.000 -0.192 0.000 1.102 231 F CB 0.904 39.830 39.000 -0.124 0.000 1.183 231 F HN 0.434 nan 8.300 nan 0.000 0.476 232 D N 4.651 125.027 120.400 -0.040 0.000 2.274 232 D HA 0.126 4.765 4.640 -0.002 0.000 0.239 232 D C 1.193 177.639 176.300 0.243 0.000 1.104 232 D CA -0.185 53.789 54.000 -0.043 0.000 0.840 232 D CB 1.733 42.546 40.800 0.022 0.000 1.100 232 D HN 0.427 nan 8.370 nan 0.000 0.477 233 V N 1.804 121.845 119.914 0.211 0.000 2.867 233 V HA -0.176 3.943 4.120 -0.002 0.000 0.260 233 V C 1.315 177.543 176.094 0.224 0.000 1.099 233 V CA 1.771 64.214 62.300 0.238 0.000 1.122 233 V CB -0.811 31.082 31.823 0.117 0.000 0.708 233 V HN 0.550 nan 8.190 nan 0.000 0.490 234 D N 1.230 121.745 120.400 0.192 0.000 2.363 234 D HA 0.072 4.711 4.640 -0.002 0.000 0.226 234 D C 1.930 178.320 176.300 0.151 0.000 1.020 234 D CA 0.939 55.049 54.000 0.183 0.000 0.892 234 D CB -0.417 40.517 40.800 0.224 0.000 0.900 234 D HN 0.430 nan 8.370 nan 0.000 0.531 235 G N 0.156 109.051 108.800 0.158 0.000 2.422 235 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.218 235 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.218 235 G C 0.806 175.786 174.900 0.135 0.000 1.140 235 G CA 0.059 45.212 45.100 0.089 0.000 0.775 235 G HN 0.280 nan 8.290 nan 0.000 0.545 236 L N 0.401 121.756 121.223 0.220 0.000 2.439 236 L HA 0.267 4.606 4.340 -0.002 0.000 0.261 236 L C 0.098 177.124 176.870 0.260 0.000 1.153 236 L CA -0.802 54.187 54.840 0.249 0.000 0.808 236 L CB 0.963 43.193 42.059 0.284 0.000 1.126 236 L HN 0.070 nan 8.230 nan 0.000 0.460 237 D N 1.383 121.996 120.400 0.354 0.000 2.423 237 D HA 0.031 4.669 4.640 -0.002 0.000 0.238 237 D C -1.698 174.706 176.300 0.174 0.000 1.142 237 D CA -0.876 53.277 54.000 0.255 0.000 0.884 237 D CB 1.171 42.137 40.800 0.276 0.000 1.199 237 D HN 0.218 nan 8.370 nan 0.000 0.438 238 P HA -0.147 nan 4.420 nan 0.000 0.221 238 P C 1.109 178.379 177.300 -0.051 0.000 1.145 238 P CA 0.786 63.905 63.100 0.031 0.000 0.795 238 P CB 0.017 31.728 31.700 0.018 0.000 0.775 239 V N -6.274 113.520 119.914 -0.200 0.000 3.217 239 V HA -0.068 4.051 4.120 -0.002 0.000 0.264 239 V C 1.470 177.281 176.094 -0.473 0.000 1.135 239 V CA 1.451 63.519 62.300 -0.387 0.000 1.142 239 V CB -1.464 30.010 31.823 -0.581 0.000 0.754 239 V HN -0.060 nan 8.190 nan 0.000 0.484 240 F N 1.736 121.724 119.950 0.063 0.000 2.553 240 F HA 0.277 4.802 4.527 -0.003 0.000 0.282 240 F C 1.590 177.440 175.800 0.084 0.000 1.089 240 F CA 0.946 58.998 58.000 0.086 0.000 1.411 240 F CB -0.288 38.803 39.000 0.151 0.000 1.125 240 F HN 0.270 nan 8.300 nan 0.000 0.610 241 T N -1.635 113.063 114.554 0.241 0.000 3.585 241 T HA 0.265 4.614 4.350 -0.002 0.000 0.252 241 T C -2.002 172.763 174.700 0.108 0.000 1.382 241 T CA -1.580 60.619 62.100 0.165 0.000 1.584 241 T CB 0.711 69.686 68.868 0.180 0.000 0.892 241 T HN -0.107 nan 8.240 nan 0.000 0.671 242 P HA 0.023 nan 4.420 nan 0.000 0.218 242 P C 0.754 178.083 177.300 0.047 0.000 1.149 242 P CA 0.564 63.690 63.100 0.044 0.000 0.817 242 P CB -0.048 31.662 31.700 0.017 0.000 0.785 243 A N 0.072 122.921 122.820 0.049 0.000 2.990 243 A HA 0.407 4.726 4.320 -0.002 0.000 0.282 243 A C 0.210 177.825 177.584 0.052 0.000 1.688 243 A CA 0.231 52.294 52.037 0.043 0.000 1.391 243 A CB -1.097 17.925 19.000 0.037 0.000 1.112 243 A HN 0.188 nan 8.150 nan 0.000 0.588 244 T N -0.390 114.199 114.554 0.058 0.000 2.889 244 T HA 0.492 4.840 4.350 -0.002 0.000 0.315 244 T C 1.298 176.037 174.700 0.066 0.000 1.291 244 T CA 0.265 62.406 62.100 0.068 0.000 1.028 244 T CB 1.228 70.152 68.868 0.093 0.000 1.235 244 T HN 0.590 nan 8.240 nan 0.000 0.491 245 G N 1.215 110.052 108.800 0.062 0.000 2.422 245 G HA2 0.033 3.992 3.960 -0.002 0.000 0.218 245 G HA3 0.033 3.992 3.960 -0.002 0.000 0.218 245 G C 0.548 175.482 174.900 0.058 0.000 1.146 245 G CA 1.025 46.154 45.100 0.050 0.000 0.769 245 G HN 0.736 nan 8.290 nan 0.000 0.547 246 T N 2.594 117.203 114.554 0.092 0.000 3.401 246 T HA 0.392 4.741 4.350 -0.002 0.000 0.341 246 T C -2.780 172.041 174.700 0.201 0.000 1.674 246 T CA -0.998 61.176 62.100 0.123 0.000 1.600 246 T CB 2.087 70.987 68.868 0.052 0.000 0.974 246 T HN 0.096 nan 8.240 nan 0.000 0.672 247 P HA 0.373 nan 4.420 nan 0.000 0.276 247 P C -0.768 176.593 177.300 0.101 0.000 1.230 247 P CA -0.304 62.865 63.100 0.115 0.000 0.776 247 P CB 1.303 33.049 31.700 0.077 0.000 0.888 248 V N 3.891 123.851 119.914 0.076 0.000 2.525 248 V HA 0.165 4.284 4.120 -0.002 0.000 0.299 248 V C 0.766 176.878 176.094 0.030 0.000 1.034 248 V CA -1.002 61.323 62.300 0.041 0.000 0.863 248 V CB 1.799 33.615 31.823 -0.012 0.000 0.999 248 V HN 0.516 nan 8.190 nan 0.000 0.423 249 V N 1.912 121.840 119.914 0.024 0.000 3.139 249 V HA 0.677 4.796 4.120 -0.002 0.000 0.307 249 V C 1.202 177.311 176.094 0.025 0.000 1.095 249 V CA 0.636 62.949 62.300 0.021 0.000 1.160 249 V CB 0.371 32.201 31.823 0.012 0.000 1.003 249 V HN 1.985 nan 8.190 nan 0.000 0.489 250 G N 1.627 110.448 108.800 0.036 0.000 2.212 250 G HA2 0.019 3.978 3.960 -0.002 0.000 0.255 250 G HA3 0.019 3.978 3.960 -0.002 0.000 0.255 250 G C 0.391 175.328 174.900 0.061 0.000 1.062 250 G CA 0.218 45.344 45.100 0.045 0.000 0.815 250 G HN 1.815 nan 8.290 nan 0.000 0.497 251 G N -1.281 107.575 108.800 0.093 0.000 2.532 251 G HA2 0.687 4.646 3.960 -0.002 0.000 0.291 251 G HA3 0.687 4.646 3.960 -0.002 0.000 0.291 251 G C 0.472 175.457 174.900 0.142 0.000 1.349 251 G CA -1.152 44.013 45.100 0.109 0.000 1.038 251 G HN 0.665 nan 8.290 nan 0.000 0.518 252 L N 0.894 122.194 121.223 0.129 0.000 2.456 252 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 252 L C 1.376 178.314 176.870 0.113 0.000 1.189 252 L CA -0.404 54.497 54.840 0.101 0.000 0.846 252 L CB 0.935 43.042 42.059 0.080 0.000 1.111 252 L HN 0.653 nan 8.230 nan 0.000 0.475 253 S N 1.672 117.384 115.700 0.019 0.000 2.634 253 S HA 0.029 4.497 4.470 -0.002 0.000 0.261 253 S C 0.866 175.137 174.600 -0.548 0.000 1.271 253 S CA -0.376 57.690 58.200 -0.225 0.000 0.985 253 S CB 0.480 63.624 63.200 -0.094 0.000 0.968 253 S HN 0.569 nan 8.310 nan 0.000 0.568 254 Y N 1.593 121.073 120.300 -1.367 0.000 2.128 254 Y HA -0.137 4.411 4.550 -0.003 0.000 0.284 254 Y C 2.594 178.290 175.900 -0.340 0.000 1.154 254 Y CA 1.970 59.589 58.100 -0.802 0.000 1.149 254 Y CB -0.370 37.629 38.460 -0.767 0.000 0.976 254 Y HN 0.691 nan 8.280 nan 0.000 0.505 255 R N 0.209 120.606 120.500 -0.173 0.000 2.091 255 R HA -0.195 4.144 4.340 -0.002 0.000 0.238 255 R C 2.198 178.450 176.300 -0.081 0.000 1.136 255 R CA 2.047 58.093 56.100 -0.090 0.000 0.959 255 R CB -0.354 29.940 30.300 -0.010 0.000 0.856 255 R HN 0.510 nan 8.270 nan 0.000 0.437 256 E N -0.566 119.586 120.200 -0.080 0.000 2.106 256 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 256 E C 2.111 178.731 176.600 0.033 0.000 0.984 256 E CA 1.025 57.420 56.400 -0.009 0.000 0.806 256 E CB -0.154 29.535 29.700 -0.018 0.000 0.750 256 E HN 0.508 nan 8.360 nan 0.000 0.458 257 G N 1.274 110.052 108.800 -0.036 0.000 2.421 257 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 257 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 257 G C 1.565 176.436 174.900 -0.049 0.000 1.171 257 G CA 0.399 45.526 45.100 0.046 0.000 0.775 257 G HN 0.094 nan 8.290 nan 0.000 0.543 258 L N -1.096 119.995 121.223 -0.220 0.000 2.141 258 L HA -0.019 4.320 4.340 -0.002 0.000 0.209 258 L C 2.552 179.382 176.870 -0.066 0.000 1.094 258 L CA 0.809 55.520 54.840 -0.213 0.000 0.763 258 L CB -0.327 41.544 42.059 -0.313 0.000 0.908 258 L HN 0.290 nan 8.230 nan 0.000 0.437 259 Y N 0.734 120.977 120.300 -0.094 0.000 2.181 259 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 259 Y C 2.365 178.259 175.900 -0.009 0.000 1.146 259 Y CA 1.452 59.526 58.100 -0.044 0.000 1.164 259 Y CB -0.088 38.344 38.460 -0.047 0.000 0.982 259 Y HN 0.011 nan 8.280 nan 0.000 0.515 260 I N -0.368 120.245 120.570 0.071 0.000 2.127 260 I HA -0.390 3.779 4.170 -0.002 0.000 0.241 260 I C 2.477 178.598 176.117 0.008 0.000 1.075 260 I CA 2.164 63.486 61.300 0.038 0.000 1.334 260 I CB -0.873 37.195 38.000 0.113 0.000 1.040 260 I HN 0.354 nan 8.210 nan 0.000 0.405 261 T N -1.764 112.799 114.554 0.015 0.000 2.821 261 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 261 T C 1.611 176.281 174.700 -0.051 0.000 1.046 261 T CA 1.230 63.315 62.100 -0.025 0.000 1.139 261 T CB -0.484 68.327 68.868 -0.095 0.000 0.871 261 T HN 0.421 nan 8.240 nan 0.000 0.454 262 E N 0.869 121.006 120.200 -0.106 0.000 2.072 262 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 262 E C 2.532 179.098 176.600 -0.056 0.000 0.985 262 E CA 1.025 57.372 56.400 -0.089 0.000 0.801 262 E CB -0.052 29.555 29.700 -0.156 0.000 0.750 262 E HN 0.472 nan 8.360 nan 0.000 0.452 263 E N 0.692 120.790 120.200 -0.170 0.000 2.106 263 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 263 E C 2.160 178.831 176.600 0.119 0.000 0.984 263 E CA 0.639 57.014 56.400 -0.040 0.000 0.806 263 E CB -0.099 29.565 29.700 -0.061 0.000 0.750 263 E HN 0.345 nan 8.360 nan 0.000 0.458 264 I N 0.412 121.079 120.570 0.160 0.000 2.226 264 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 264 I C 2.491 178.590 176.117 -0.030 0.000 1.100 264 I CA 1.120 62.495 61.300 0.125 0.000 1.374 264 I CB -0.368 37.703 38.000 0.119 0.000 1.057 264 I HN 0.090 nan 8.210 nan 0.000 0.413 265 Y N 2.250 122.485 120.300 -0.109 0.000 2.165 265 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 265 Y C 2.354 178.204 175.900 -0.084 0.000 1.155 265 Y CA 1.690 59.724 58.100 -0.109 0.000 1.164 265 Y CB -0.304 38.099 38.460 -0.094 0.000 0.978 265 Y HN -0.024 nan 8.280 nan 0.000 0.513 266 K N -0.433 119.842 120.400 -0.208 0.000 2.280 266 K HA -0.132 4.187 4.320 -0.002 0.000 0.202 266 K C 2.017 178.419 176.600 -0.330 0.000 1.047 266 K CA 1.567 57.686 56.287 -0.280 0.000 0.942 266 K CB -0.315 32.134 32.500 -0.085 0.000 0.739 266 K HN 0.600 nan 8.250 nan 0.000 0.457 267 T N -2.706 111.629 114.554 -0.366 0.000 2.995 267 T HA -0.008 4.341 4.350 -0.002 0.000 0.269 267 T C 1.609 176.124 174.700 -0.307 0.000 1.091 267 T CA 0.895 62.751 62.100 -0.405 0.000 1.128 267 T CB -0.234 68.298 68.868 -0.560 0.000 0.891 267 T HN 0.344 nan 8.240 nan 0.000 0.492 268 G N 1.102 109.706 108.800 -0.327 0.000 2.155 268 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.257 268 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.257 268 G C 0.559 175.364 174.900 -0.158 0.000 0.983 268 G CA 0.504 45.450 45.100 -0.257 0.000 0.676 268 G HN 0.601 nan 8.290 nan 0.000 0.528 269 L N -0.560 120.566 121.223 -0.162 0.000 2.693 269 L HA 0.427 4.766 4.340 -0.002 0.000 0.235 269 L C 1.169 178.001 176.870 -0.064 0.000 1.127 269 L CA -0.629 54.146 54.840 -0.108 0.000 0.914 269 L CB 0.337 42.323 42.059 -0.123 0.000 1.193 269 L HN 0.239 nan 8.230 nan 0.000 0.502 270 L N -0.034 121.149 121.223 -0.066 0.000 2.584 270 L HA -0.051 4.287 4.340 -0.002 0.000 0.272 270 L C 1.129 178.006 176.870 0.012 0.000 1.195 270 L CA 0.904 55.718 54.840 -0.043 0.000 0.920 270 L CB 1.012 42.995 42.059 -0.126 0.000 1.173 270 L HN -0.006 nan 8.230 nan 0.000 0.489 271 S N 2.525 118.260 115.700 0.059 0.000 2.575 271 S HA 0.482 4.950 4.470 -0.002 0.000 0.230 271 S C 0.393 174.978 174.600 -0.025 0.000 1.062 271 S CA 0.299 58.549 58.200 0.083 0.000 0.913 271 S CB 0.134 63.437 63.200 0.171 0.000 0.837 271 S HN 0.879 nan 8.310 nan 0.000 0.487 272 G N 1.412 110.210 108.800 -0.003 0.000 2.706 272 G HA2 0.604 4.563 3.960 -0.002 0.000 0.297 272 G HA3 0.604 4.563 3.960 -0.002 0.000 0.297 272 G C -2.075 172.603 174.900 -0.369 0.000 1.403 272 G CA -0.350 44.611 45.100 -0.232 0.000 0.954 272 G HN 0.278 nan 8.290 nan 0.000 0.500 273 L N 1.102 122.150 121.223 -0.291 0.000 2.445 273 L HA 0.688 5.027 4.340 -0.002 0.000 0.262 273 L C -1.734 175.066 176.870 -0.117 0.000 0.974 273 L CA -0.725 53.974 54.840 -0.235 0.000 0.822 273 L CB 2.377 44.381 42.059 -0.092 0.000 1.339 273 L HN 0.509 nan 8.230 nan 0.000 0.409 274 D N 5.193 125.552 120.400 -0.069 0.000 2.646 274 D HA 0.495 5.134 4.640 -0.002 0.000 0.245 274 D C -0.401 175.895 176.300 -0.008 0.000 1.099 274 D CA -0.197 53.808 54.000 0.008 0.000 0.849 274 D CB 2.918 43.759 40.800 0.068 0.000 1.448 274 D HN 0.290 nan 8.370 nan 0.000 0.489 275 I N 2.931 123.492 120.570 -0.016 0.000 2.437 275 I HA 0.251 4.420 4.170 -0.002 0.000 0.279 275 I C -0.326 175.763 176.117 -0.046 0.000 1.028 275 I CA -0.418 60.862 61.300 -0.033 0.000 1.142 275 I CB 0.673 38.647 38.000 -0.044 0.000 1.266 275 I HN 0.173 nan 8.210 nan 0.000 0.461 276 M N 4.443 123.980 119.600 -0.105 0.000 2.777 276 M HA 0.481 4.960 4.480 -0.002 0.000 0.307 276 M C 0.729 176.982 176.300 -0.079 0.000 1.228 276 M CA -0.436 54.782 55.300 -0.136 0.000 0.871 276 M CB 1.091 33.468 32.600 -0.372 0.000 1.721 276 M HN 0.316 nan 8.290 nan 0.000 0.487 277 E N -1.049 119.134 120.200 -0.029 0.000 3.070 277 E HA -0.116 4.233 4.350 -0.002 0.000 0.285 277 E C -0.891 175.733 176.600 0.039 0.000 0.972 277 E CA 0.282 56.696 56.400 0.023 0.000 0.915 277 E CB -2.237 27.489 29.700 0.043 0.000 1.466 277 E HN 0.509 nan 8.360 nan 0.000 0.432 278 V N 2.164 122.097 119.914 0.031 0.000 2.405 278 V HA 0.146 4.265 4.120 -0.002 0.000 0.264 278 V C 0.717 176.833 176.094 0.037 0.000 1.048 278 V CA -0.204 62.117 62.300 0.035 0.000 0.966 278 V CB 1.043 32.882 31.823 0.026 0.000 1.015 278 V HN 0.134 nan 8.190 nan 0.000 0.477 279 N N 7.664 126.386 118.700 0.038 0.000 2.621 279 N HA 0.365 5.104 4.740 -0.002 0.000 0.237 279 N C -2.027 173.500 175.510 0.029 0.000 0.997 279 N CA -2.112 50.958 53.050 0.032 0.000 0.918 279 N CB 2.253 40.759 38.487 0.031 0.000 1.122 279 N HN 0.211 nan 8.380 nan 0.000 0.510 280 P HA -0.044 nan 4.420 nan 0.000 0.228 280 P C 0.913 178.224 177.300 0.019 0.000 1.151 280 P CA 1.119 64.233 63.100 0.022 0.000 0.770 280 P CB 0.193 31.906 31.700 0.022 0.000 0.786 281 T N -4.786 109.779 114.554 0.018 0.000 3.086 281 T HA 0.159 4.508 4.350 -0.002 0.000 0.250 281 T C 1.128 175.836 174.700 0.014 0.000 1.074 281 T CA 0.165 62.273 62.100 0.014 0.000 0.988 281 T CB -0.690 68.185 68.868 0.011 0.000 0.988 281 T HN 0.055 nan 8.240 nan 0.000 0.530 282 L N 1.186 122.420 121.223 0.018 0.000 2.769 282 L HA 0.438 4.777 4.340 -0.002 0.000 0.240 282 L C 1.399 178.280 176.870 0.019 0.000 1.163 282 L CA -0.658 54.193 54.840 0.019 0.000 0.962 282 L CB -0.072 42.002 42.059 0.024 0.000 1.258 282 L HN 0.360 nan 8.230 nan 0.000 0.513 283 G N -0.137 108.674 108.800 0.017 0.000 2.483 283 G HA2 0.111 4.070 3.960 -0.002 0.000 0.248 283 G HA3 0.111 4.070 3.960 -0.002 0.000 0.248 283 G C 0.556 175.462 174.900 0.010 0.000 1.248 283 G CA -0.314 44.795 45.100 0.014 0.000 0.838 283 G HN 0.152 nan 8.290 nan 0.000 0.566 284 K N -0.680 119.724 120.400 0.006 0.000 2.366 284 K HA 0.069 4.388 4.320 -0.002 0.000 0.198 284 K C 1.069 177.670 176.600 0.001 0.000 1.044 284 K CA 1.123 57.412 56.287 0.003 0.000 0.973 284 K CB 0.166 32.665 32.500 -0.000 0.000 0.767 284 K HN 0.694 nan 8.250 nan 0.000 0.475 285 T N -4.488 110.067 114.554 0.002 0.000 2.843 285 T HA 0.248 4.597 4.350 -0.002 0.000 0.302 285 T C -2.611 172.091 174.700 0.003 0.000 1.232 285 T CA -1.748 60.352 62.100 0.001 0.000 1.009 285 T CB 1.882 70.748 68.868 -0.003 0.000 1.254 285 T HN -0.353 nan 8.240 nan 0.000 0.504 286 P HA -0.067 nan 4.420 nan 0.000 0.216 286 P C 1.531 178.834 177.300 0.005 0.000 1.150 286 P CA 0.695 63.798 63.100 0.005 0.000 0.837 286 P CB 0.161 31.863 31.700 0.003 0.000 0.786 287 E N 0.537 120.738 120.200 0.002 0.000 2.110 287 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 287 E C 1.680 178.282 176.600 0.004 0.000 0.988 287 E CA 1.323 57.724 56.400 0.001 0.000 0.804 287 E CB -0.254 29.444 29.700 -0.004 0.000 0.745 287 E HN 0.351 nan 8.360 nan 0.000 0.458 288 E N -0.085 120.118 120.200 0.004 0.000 2.153 288 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 288 E C 2.234 178.845 176.600 0.019 0.000 0.988 288 E CA 1.131 57.535 56.400 0.008 0.000 0.811 288 E CB 0.133 29.836 29.700 0.005 0.000 0.746 288 E HN 0.140 nan 8.360 nan 0.000 0.466 289 V N 1.083 121.007 119.914 0.017 0.000 2.307 289 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 289 V C 2.343 178.451 176.094 0.023 0.000 1.045 289 V CA 2.073 64.386 62.300 0.021 0.000 1.024 289 V CB -0.730 31.104 31.823 0.017 0.000 0.651 289 V HN 0.295 nan 8.190 nan 0.000 0.449 290 T N -0.299 114.266 114.554 0.017 0.000 2.699 290 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 290 T C 2.043 176.757 174.700 0.024 0.000 1.036 290 T CA 1.933 64.043 62.100 0.017 0.000 1.147 290 T CB -0.303 68.571 68.868 0.010 0.000 0.862 290 T HN 0.367 nan 8.240 nan 0.000 0.446 291 R N 0.379 120.894 120.500 0.025 0.000 2.073 291 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 291 R C 2.431 178.771 176.300 0.067 0.000 1.134 291 R CA 1.819 57.942 56.100 0.038 0.000 0.952 291 R CB -0.508 29.812 30.300 0.033 0.000 0.850 291 R HN 0.339 nan 8.270 nan 0.000 0.433 292 T N 0.394 114.986 114.554 0.063 0.000 2.737 292 T HA -0.088 4.261 4.350 -0.002 0.000 0.265 292 T C 1.886 176.619 174.700 0.055 0.000 1.038 292 T CA 1.443 63.587 62.100 0.073 0.000 1.144 292 T CB -0.201 68.703 68.868 0.061 0.000 0.866 292 T HN 0.034 nan 8.240 nan 0.000 0.434 293 V N 2.609 122.547 119.914 0.039 0.000 2.295 293 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 293 V C 2.469 178.580 176.094 0.028 0.000 1.049 293 V CA 1.576 63.892 62.300 0.027 0.000 1.024 293 V CB -0.717 31.119 31.823 0.022 0.000 0.648 293 V HN 0.416 nan 8.190 nan 0.000 0.447 294 N N 0.496 119.219 118.700 0.038 0.000 2.104 294 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 294 N C 2.103 177.658 175.510 0.077 0.000 1.024 294 N CA 2.126 55.203 53.050 0.046 0.000 0.853 294 N CB -0.660 37.852 38.487 0.041 0.000 1.008 294 N HN 0.707 nan 8.380 nan 0.000 0.424 295 T N -1.727 112.895 114.554 0.112 0.000 2.985 295 T HA 0.148 4.496 4.350 -0.002 0.000 0.266 295 T C 1.916 176.612 174.700 -0.007 0.000 1.076 295 T CA 1.037 63.235 62.100 0.163 0.000 1.135 295 T CB -0.177 68.856 68.868 0.276 0.000 0.890 295 T HN 0.137 nan 8.240 nan 0.000 0.480 296 A N 0.975 123.778 122.820 -0.028 0.000 1.898 296 A HA 0.124 4.443 4.320 -0.002 0.000 0.216 296 A C 2.600 180.127 177.584 -0.095 0.000 1.181 296 A CA 1.541 53.517 52.037 -0.102 0.000 0.620 296 A CB -1.022 17.945 19.000 -0.056 0.000 0.819 296 A HN 0.427 nan 8.150 nan 0.000 0.442 297 V N -0.145 119.746 119.914 -0.038 0.000 2.307 297 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 297 V C 3.071 179.143 176.094 -0.036 0.000 1.045 297 V CA 1.901 64.185 62.300 -0.026 0.000 1.024 297 V CB -1.179 30.643 31.823 -0.002 0.000 0.651 297 V HN 0.610 nan 8.190 nan 0.000 0.449 298 A N -0.303 122.503 122.820 -0.023 0.000 1.908 298 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 298 A C 2.216 179.725 177.584 -0.125 0.000 1.181 298 A CA 1.887 53.904 52.037 -0.033 0.000 0.627 298 A CB -0.579 18.451 19.000 0.050 0.000 0.818 298 A HN 0.505 nan 8.150 nan 0.000 0.445 299 L N -0.765 120.333 121.223 -0.208 0.000 2.046 299 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 299 L C 2.812 179.541 176.870 -0.235 0.000 1.077 299 L CA 1.804 56.452 54.840 -0.320 0.000 0.747 299 L CB -0.817 40.904 42.059 -0.563 0.000 0.896 299 L HN 0.370 nan 8.230 nan 0.000 0.432 300 T N 0.072 114.535 114.554 -0.152 0.000 2.737 300 T HA -0.136 4.212 4.350 -0.002 0.000 0.265 300 T C 1.959 176.688 174.700 0.049 0.000 1.038 300 T CA 1.144 63.220 62.100 -0.040 0.000 1.144 300 T CB -0.235 68.642 68.868 0.015 0.000 0.866 300 T HN 0.181 nan 8.240 nan 0.000 0.434 301 L N 0.856 122.088 121.223 0.015 0.000 2.083 301 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 301 L C 2.886 179.737 176.870 -0.033 0.000 1.083 301 L CA 1.028 55.889 54.840 0.035 0.000 0.752 301 L CB -0.605 41.455 42.059 0.001 0.000 0.899 301 L HN 0.280 nan 8.230 nan 0.000 0.433 302 S N -0.116 115.522 115.700 -0.104 0.000 2.368 302 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 302 S C 2.120 176.599 174.600 -0.202 0.000 1.030 302 S CA 1.219 59.324 58.200 -0.158 0.000 0.999 302 S CB -0.123 62.980 63.200 -0.162 0.000 0.844 302 S HN 0.440 nan 8.310 nan 0.000 0.459 303 A N -0.334 122.339 122.820 -0.246 0.000 2.070 303 A HA 0.094 4.413 4.320 -0.002 0.000 0.220 303 A C 1.075 178.305 177.584 -0.589 0.000 1.159 303 A CA 0.987 52.778 52.037 -0.409 0.000 0.656 303 A CB -0.560 18.093 19.000 -0.578 0.000 0.800 303 A HN 0.599 nan 8.150 nan 0.000 0.453 304 F N -1.193 118.682 119.950 -0.125 0.000 2.850 304 F HA 0.459 4.984 4.527 -0.003 0.000 0.306 304 F C 1.551 177.251 175.800 -0.167 0.000 1.162 304 F CA 0.239 58.163 58.000 -0.128 0.000 1.327 304 F CB 0.526 39.326 39.000 -0.334 0.000 0.953 304 F HN 0.287 nan 8.300 nan 0.000 0.507 305 G N -0.537 107.824 108.800 -0.732 0.000 2.278 305 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.210 305 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.210 305 G C 0.443 175.033 174.900 -0.516 0.000 1.000 305 G CA -0.220 44.216 45.100 -1.106 0.000 0.635 305 G HN 0.181 nan 8.290 nan 0.000 0.495 306 T N 3.025 117.421 114.554 -0.265 0.000 2.784 306 T HA 0.455 4.804 4.350 -0.002 0.000 0.291 306 T C 0.234 174.845 174.700 -0.148 0.000 0.942 306 T CA 0.575 62.586 62.100 -0.148 0.000 1.161 306 T CB 0.895 69.716 68.868 -0.078 0.000 0.885 306 T HN 0.389 nan 8.240 nan 0.000 0.534 307 K N 2.673 123.011 120.400 -0.105 0.000 2.207 307 K HA 0.381 4.700 4.320 -0.002 0.000 0.255 307 K C 1.077 177.663 176.600 -0.025 0.000 0.941 307 K CA -0.958 55.291 56.287 -0.063 0.000 0.825 307 K CB 1.872 34.348 32.500 -0.040 0.000 1.119 307 K HN 0.392 nan 8.250 nan 0.000 0.430 308 R N 1.295 121.791 120.500 -0.006 0.000 2.189 308 R HA -0.162 4.177 4.340 -0.002 0.000 0.223 308 R C 1.635 177.947 176.300 0.019 0.000 1.092 308 R CA 1.603 57.712 56.100 0.016 0.000 0.989 308 R CB 0.034 30.355 30.300 0.034 0.000 0.876 308 R HN 0.718 nan 8.270 nan 0.000 0.457 309 E N -0.100 120.112 120.200 0.019 0.000 2.347 309 E HA 0.042 4.391 4.350 -0.002 0.000 0.196 309 E C 0.646 177.255 176.600 0.015 0.000 1.008 309 E CA 0.573 56.986 56.400 0.022 0.000 0.852 309 E CB 0.224 29.942 29.700 0.029 0.000 0.783 309 E HN 0.221 nan 8.360 nan 0.000 0.505 310 G N -0.026 108.779 108.800 0.009 0.000 2.381 310 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.672 310 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.672 310 G C -1.672 173.235 174.900 0.013 0.000 1.324 310 G CA -0.465 44.639 45.100 0.006 0.000 0.975 310 G HN 0.145 nan 8.290 nan 0.000 0.593 311 N N 0.230 118.938 118.700 0.013 0.000 2.396 311 N HA 0.642 5.381 4.740 -0.002 0.000 0.275 311 N C -1.172 174.366 175.510 0.047 0.000 1.218 311 N CA -0.530 52.522 53.050 0.003 0.000 0.812 311 N CB 2.260 40.729 38.487 -0.030 0.000 1.592 311 N HN 0.989 nan 8.380 nan 0.000 0.480 312 H N -1.170 117.875 119.070 -0.041 0.000 3.046 312 H HA 0.378 4.934 4.556 0.001 0.000 0.361 312 H C -1.373 174.018 175.328 0.105 0.000 1.235 312 H CA -0.662 55.366 56.048 -0.032 0.000 1.146 312 H CB 1.604 31.231 29.762 -0.224 0.000 1.859 312 H HN 0.253 nan 8.280 nan 0.000 0.548 313 K N 2.281 122.854 120.400 0.288 0.000 2.234 313 K HA 0.302 4.621 4.320 -0.002 0.000 0.282 313 K C -2.424 174.292 176.600 0.193 0.000 1.039 313 K CA -1.505 54.876 56.287 0.156 0.000 0.928 313 K CB 0.915 33.505 32.500 0.150 0.000 1.039 313 K HN 0.356 nan 8.250 nan 0.000 0.470 314 P HA -0.042 nan 4.420 nan 0.000 0.271 314 P C -0.892 176.448 177.300 0.068 0.000 1.233 314 P CA 0.045 63.184 63.100 0.066 0.000 0.789 314 P CB 0.370 32.071 31.700 0.003 0.000 0.951 315 E N -2.251 117.988 120.200 0.065 0.000 2.539 315 E HA -0.183 4.166 4.350 -0.002 0.000 0.253 315 E C -0.736 175.863 176.600 -0.001 0.000 1.145 315 E CA 0.709 57.126 56.400 0.029 0.000 0.738 315 E CB -2.225 27.479 29.700 0.007 0.000 1.308 315 E HN 0.375 nan 8.360 nan 0.000 0.409 316 T N 0.707 115.268 114.554 0.012 0.000 2.892 316 T HA 0.218 4.567 4.350 -0.002 0.000 0.311 316 T C -0.733 173.882 174.700 -0.141 0.000 1.033 316 T CA -0.728 61.284 62.100 -0.147 0.000 0.991 316 T CB 1.118 69.789 68.868 -0.328 0.000 0.981 316 T HN 0.075 nan 8.240 nan 0.000 0.457 317 D N 1.891 122.218 120.400 -0.123 0.000 2.435 317 D HA 0.184 4.823 4.640 -0.002 0.000 0.230 317 D C 0.419 176.670 176.300 -0.081 0.000 1.215 317 D CA -0.143 53.831 54.000 -0.042 0.000 0.947 317 D CB 0.246 41.031 40.800 -0.025 0.000 1.048 317 D HN 0.509 nan 8.370 nan 0.000 0.512 318 Y N 2.024 122.315 120.300 -0.015 0.000 2.497 318 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 318 Y C 0.955 176.842 175.900 -0.021 0.000 1.137 318 Y CA 0.366 58.455 58.100 -0.019 0.000 1.285 318 Y CB 0.077 38.514 38.460 -0.039 0.000 0.991 318 Y HN 0.332 nan 8.280 nan 0.000 0.556 319 L N 0.000 121.288 121.223 0.108 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.874 54.840 0.056 0.000 0.813 319 L CB 0.000 42.082 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502