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 3hzz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTVKDILDAI QSKDATSADF AALQLPESYR AITVHKDETE MFAGLETRDK DATA SEQUENCE DPRKSIHLDE VPVPELGPGE ALVAVMASSV NYNSVWTSIF EPVSTFAFLE DATA SEQUENCE RYGKLSPLTK RHDLPYHIIG SDLAGVVLRT GPGVNAWQPG DEVVAHCLSV DATA SEQUENCE ELESPDGHDD TMLDPEQRIW GFETNFGGLA EIALVKTNQL MPKPKHLTWE DATA SEQUENCE EAAAPGLVNS TAYRQLVSRN GAAMKQGDNV LIWGASGGLG SYATQFALAG DATA SEQUENCE GANPICVVSS PQKAEICRSM GAEAIIDRNA EGYKFWKDEH TQDPKEWKRF DATA SEQUENCE GKRIRELTGG EDIDIVFEHP GRETFGASVY VTRKGGTITT CASTSGYMHE DATA SEQUENCE YDNRYLWMSL KRIIGSHFAN YREAYEANRL IAKGKIHPTL SKTYSLEETG DATA SEQUENCE QAAYDVHRNL HQGKVGVLCL APEEGLGVRD AEMRAQHIDA INRFRNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 T N -1.535 113.032 114.554 0.022 0.000 3.284 2 T HA 0.264 4.614 4.350 -0.000 0.000 0.252 2 T C 1.423 176.133 174.700 0.016 0.000 1.144 2 T CA 1.228 63.337 62.100 0.015 0.000 1.021 2 T CB -1.143 67.733 68.868 0.014 0.000 0.984 2 T HN 0.741 nan 8.240 nan 0.000 0.545 3 V N 0.990 120.919 119.914 0.024 0.000 2.515 3 V HA -0.037 4.083 4.120 -0.000 0.000 0.250 3 V C 3.300 179.399 176.094 0.009 0.000 1.058 3 V CA 2.040 64.353 62.300 0.022 0.000 1.064 3 V CB -1.384 30.463 31.823 0.040 0.000 0.675 3 V HN 0.779 nan 8.190 nan 0.000 0.461 4 K N 0.654 121.059 120.400 0.008 0.000 2.032 4 K HA -0.328 3.992 4.320 -0.000 0.000 0.209 4 K C 1.679 178.276 176.600 -0.006 0.000 1.048 4 K CA 2.342 58.631 56.287 0.002 0.000 0.927 4 K CB -1.268 31.234 32.500 0.004 0.000 0.712 4 K HN 0.673 nan 8.250 nan 0.000 0.441 5 D N 0.206 120.600 120.400 -0.010 0.000 2.144 5 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 5 D C 1.796 178.074 176.300 -0.036 0.000 0.984 5 D CA 1.302 55.286 54.000 -0.026 0.000 0.834 5 D CB -0.135 40.649 40.800 -0.027 0.000 0.955 5 D HN 0.494 nan 8.370 nan 0.000 0.465 6 I N 0.130 120.691 120.570 -0.016 0.000 2.226 6 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 6 I C 2.121 178.248 176.117 0.017 0.000 1.100 6 I CA 0.528 61.831 61.300 0.005 0.000 1.374 6 I CB -0.101 37.911 38.000 0.019 0.000 1.057 6 I HN 0.079 nan 8.210 nan 0.000 0.413 7 L N 0.766 121.988 121.223 -0.002 0.000 2.056 7 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 7 L C 1.970 178.845 176.870 0.009 0.000 1.078 7 L CA 1.958 56.795 54.840 -0.006 0.000 0.749 7 L CB -0.806 41.242 42.059 -0.017 0.000 0.901 7 L HN 0.156 nan 8.230 nan 0.000 0.433 8 D N 0.085 120.481 120.400 -0.007 0.000 2.123 8 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 8 D C 2.156 178.438 176.300 -0.030 0.000 0.992 8 D CA 1.605 55.597 54.000 -0.013 0.000 0.833 8 D CB -0.143 40.642 40.800 -0.026 0.000 0.954 8 D HN 0.522 nan 8.370 nan 0.000 0.455 9 A N 0.830 123.596 122.820 -0.090 0.000 1.858 9 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 9 A C 2.413 179.995 177.584 -0.004 0.000 1.190 9 A CA 0.997 52.898 52.037 -0.226 0.000 0.617 9 A CB -0.785 17.843 19.000 -0.620 0.000 0.827 9 A HN 0.189 nan 8.150 nan 0.000 0.443 10 I N -0.297 120.393 120.570 0.201 0.000 2.151 10 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 10 I C 2.661 178.927 176.117 0.248 0.000 1.080 10 I CA 1.546 63.050 61.300 0.341 0.000 1.339 10 I CB -0.411 37.696 38.000 0.178 0.000 1.039 10 I HN 0.360 nan 8.210 nan 0.000 0.409 11 Q N 0.243 120.134 119.800 0.151 0.000 2.230 11 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 11 Q C 1.349 177.415 176.000 0.110 0.000 0.963 11 Q CA 0.549 56.435 55.803 0.137 0.000 0.866 11 Q CB -0.229 28.563 28.738 0.090 0.000 0.931 11 Q HN 0.451 nan 8.270 nan 0.000 0.452 12 S N 0.386 116.133 115.700 0.078 0.000 2.549 12 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 12 S C 1.118 175.768 174.600 0.083 0.000 1.320 12 S CA 0.539 58.770 58.200 0.052 0.000 1.058 12 S CB 1.283 64.481 63.200 -0.003 0.000 0.882 12 S HN 0.315 nan 8.310 nan 0.000 0.498 13 K N 2.679 123.119 120.400 0.068 0.000 2.116 13 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 13 K C 1.624 178.267 176.600 0.072 0.000 1.052 13 K CA 1.722 58.054 56.287 0.074 0.000 0.952 13 K CB -1.634 30.899 32.500 0.055 0.000 0.729 13 K HN 0.964 nan 8.250 nan 0.000 0.446 14 D N -0.098 120.333 120.400 0.051 0.000 2.388 14 D HA 0.599 5.239 4.640 -0.000 0.000 0.221 14 D C 0.644 176.969 176.300 0.041 0.000 1.133 14 D CA 0.284 54.311 54.000 0.044 0.000 0.831 14 D CB -0.069 40.748 40.800 0.027 0.000 0.962 14 D HN 0.770 nan 8.370 nan 0.000 0.502 15 A N 1.310 124.159 122.820 0.048 0.000 2.404 15 A HA 0.559 4.879 4.320 -0.000 0.000 0.273 15 A C 1.115 178.771 177.584 0.120 0.000 1.144 15 A CA 0.334 52.373 52.037 0.004 0.000 0.806 15 A CB -0.145 18.778 19.000 -0.128 0.000 1.080 15 A HN 0.510 nan 8.150 nan 0.000 0.509 16 T N -0.219 114.389 114.554 0.089 0.000 2.881 16 T HA 0.339 4.689 4.350 -0.000 0.000 0.278 16 T C 1.348 176.204 174.700 0.260 0.000 0.982 16 T CA 0.211 62.403 62.100 0.154 0.000 0.989 16 T CB 1.311 70.232 68.868 0.088 0.000 1.058 16 T HN 0.632 nan 8.240 nan 0.000 0.529 17 S N 0.342 116.186 115.700 0.241 0.000 2.400 17 S HA -0.119 4.351 4.470 -0.000 0.000 0.232 17 S C 2.272 176.991 174.600 0.197 0.000 1.025 17 S CA 1.430 59.778 58.200 0.247 0.000 0.993 17 S CB -1.220 62.063 63.200 0.139 0.000 0.808 17 S HN 0.897 nan 8.310 nan 0.000 0.478 18 A N 1.674 124.568 122.820 0.124 0.000 1.877 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 18 A C 1.935 179.557 177.584 0.063 0.000 1.186 18 A CA 1.843 53.928 52.037 0.080 0.000 0.620 18 A CB -0.935 18.095 19.000 0.050 0.000 0.822 18 A HN 0.584 nan 8.150 nan 0.000 0.443 19 D N -0.777 119.642 120.400 0.032 0.000 2.104 19 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 19 D C 1.672 177.917 176.300 -0.092 0.000 0.994 19 D CA 1.348 55.306 54.000 -0.069 0.000 0.830 19 D CB -0.431 40.269 40.800 -0.167 0.000 0.959 19 D HN 0.465 nan 8.370 nan 0.000 0.452 20 F N 1.464 121.426 119.950 0.020 0.000 2.134 20 F HA -0.104 4.423 4.527 0.000 0.000 0.299 20 F C 2.569 178.375 175.800 0.011 0.000 1.097 20 F CA 1.006 59.016 58.000 0.016 0.000 1.264 20 F CB -0.580 38.434 39.000 0.024 0.000 1.001 20 F HN -0.088 nan 8.300 nan 0.000 0.479 21 A N -0.400 122.536 122.820 0.195 0.000 2.015 21 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 21 A C 2.295 179.918 177.584 0.065 0.000 1.163 21 A CA 1.462 53.565 52.037 0.110 0.000 0.646 21 A CB -1.087 17.965 19.000 0.087 0.000 0.806 21 A HN 0.292 nan 8.150 nan 0.000 0.448 22 A N -0.598 122.248 122.820 0.044 0.000 2.067 22 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 22 A C 0.969 178.554 177.584 0.002 0.000 1.156 22 A CA -0.084 51.961 52.037 0.014 0.000 0.683 22 A CB -0.409 18.589 19.000 -0.003 0.000 0.808 22 A HN 0.425 nan 8.150 nan 0.000 0.455 23 L N 1.084 122.307 121.223 -0.000 0.000 2.559 23 L HA 0.227 4.567 4.340 -0.000 0.000 0.274 23 L C 1.130 178.007 176.870 0.011 0.000 1.205 23 L CA -0.044 54.791 54.840 -0.008 0.000 0.907 23 L CB 0.088 42.146 42.059 -0.002 0.000 1.153 23 L HN 0.566 nan 8.230 nan 0.000 0.490 24 Q N 4.916 124.719 119.800 0.004 0.000 2.332 24 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 24 Q C -0.399 175.609 176.000 0.015 0.000 0.979 24 Q CA -0.336 55.473 55.803 0.010 0.000 0.885 24 Q CB 0.536 29.279 28.738 0.007 0.000 1.218 24 Q HN 0.617 nan 8.270 nan 0.000 0.405 25 L N 3.896 125.130 121.223 0.017 0.000 2.397 25 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 25 L C -1.568 175.320 176.870 0.031 0.000 1.148 25 L CA -1.688 53.164 54.840 0.019 0.000 0.825 25 L CB 1.320 43.387 42.059 0.014 0.000 1.117 25 L HN 0.707 nan 8.230 nan 0.000 0.456 26 P HA 0.013 nan 4.420 nan 0.000 0.272 26 P C 0.073 177.421 177.300 0.081 0.000 1.223 26 P CA -0.321 62.817 63.100 0.064 0.000 0.784 26 P CB 0.943 32.696 31.700 0.089 0.000 0.923 27 E N 1.079 121.318 120.200 0.065 0.000 2.150 27 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 27 E C 0.177 176.823 176.600 0.076 0.000 0.985 27 E CA 0.615 57.051 56.400 0.060 0.000 0.814 27 E CB 0.197 29.919 29.700 0.037 0.000 0.752 27 E HN 0.587 nan 8.360 nan 0.000 0.466 28 S N -1.377 114.375 115.700 0.087 0.000 2.579 28 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 28 S C -1.050 173.639 174.600 0.150 0.000 1.141 28 S CA -0.985 57.258 58.200 0.072 0.000 0.843 28 S CB 1.224 64.412 63.200 -0.020 0.000 1.122 28 S HN 0.282 nan 8.310 nan 0.000 0.468 29 Y N -0.832 119.482 120.300 0.023 0.000 2.581 29 Y HA 0.756 5.306 4.550 0.000 0.000 0.345 29 Y C -0.605 175.309 175.900 0.023 0.000 1.036 29 Y CA -1.421 56.693 58.100 0.024 0.000 1.042 29 Y CB 0.989 39.469 38.460 0.034 0.000 1.289 29 Y HN 0.760 nan 8.280 nan 0.000 0.471 30 R N 1.760 122.337 120.500 0.127 0.000 2.389 30 R HA 0.725 5.065 4.340 -0.000 0.000 0.295 30 R C -0.932 175.418 176.300 0.083 0.000 1.075 30 R CA -0.134 55.990 56.100 0.039 0.000 1.005 30 R CB 0.845 31.183 30.300 0.063 0.000 0.987 30 R HN 0.864 nan 8.270 nan 0.000 0.452 31 A N 3.481 126.293 122.820 -0.012 0.000 2.455 31 A HA 0.428 4.748 4.320 -0.000 0.000 0.300 31 A C -0.910 176.699 177.584 0.040 0.000 1.040 31 A CA -0.815 51.251 52.037 0.047 0.000 0.697 31 A CB 1.059 20.059 19.000 -0.001 0.000 1.265 31 A HN 0.522 nan 8.150 nan 0.000 0.407 32 I N 2.569 123.170 120.570 0.052 0.000 2.452 32 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 32 I C 1.037 177.180 176.117 0.043 0.000 1.079 32 I CA 1.102 62.421 61.300 0.031 0.000 1.387 32 I CB 1.063 39.059 38.000 -0.006 0.000 1.404 32 I HN 0.755 nan 8.210 nan 0.000 0.522 33 T N 4.162 118.770 114.554 0.090 0.000 2.901 33 T HA 0.859 5.209 4.350 -0.000 0.000 0.293 33 T C -0.435 174.378 174.700 0.189 0.000 1.084 33 T CA -0.827 61.373 62.100 0.167 0.000 1.008 33 T CB 1.555 70.614 68.868 0.318 0.000 1.170 33 T HN 0.370 nan 8.240 nan 0.000 0.509 34 V N -0.800 119.281 119.914 0.279 0.000 2.769 34 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 34 V C -0.651 175.881 176.094 0.730 0.000 1.058 34 V CA -1.097 61.455 62.300 0.419 0.000 0.952 34 V CB 1.028 33.066 31.823 0.358 0.000 1.019 34 V HN 1.088 nan 8.190 nan 0.000 0.445 35 H N 1.194 120.574 119.070 0.517 0.000 2.458 35 H HA 0.369 4.925 4.556 -0.000 0.000 0.330 35 H C 0.554 175.861 175.328 -0.035 0.000 1.111 35 H CA -0.589 55.605 56.048 0.243 0.000 1.245 35 H CB 2.491 32.272 29.762 0.032 0.000 1.456 35 H HN 0.832 nan 8.280 nan 0.000 0.488 36 K N 1.595 121.719 120.400 -0.461 0.000 2.147 36 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 36 K C 1.095 177.406 176.600 -0.481 0.000 1.049 36 K CA 1.963 57.585 56.287 -1.107 0.000 0.936 36 K CB 0.113 31.929 32.500 -1.139 0.000 0.722 36 K HN 0.683 nan 8.250 nan 0.000 0.446 37 D N -0.177 120.072 120.400 -0.251 0.000 2.363 37 D HA -0.120 4.520 4.640 -0.000 0.000 0.220 37 D C 0.436 176.648 176.300 -0.147 0.000 0.994 37 D CA 0.800 54.698 54.000 -0.171 0.000 0.890 37 D CB 0.002 40.734 40.800 -0.114 0.000 0.906 37 D HN 0.363 nan 8.370 nan 0.000 0.530 38 E N -0.309 119.812 120.200 -0.131 0.000 2.499 38 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 38 E C 1.170 177.477 176.600 -0.488 0.000 1.016 38 E CA 0.186 56.496 56.400 -0.150 0.000 0.933 38 E CB 0.397 30.137 29.700 0.067 0.000 1.050 38 E HN 0.413 nan 8.360 nan 0.000 0.462 39 T N -1.623 112.527 114.554 -0.674 0.000 2.962 39 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 39 T C 1.393 175.629 174.700 -0.773 0.000 1.088 39 T CA 0.831 62.170 62.100 -1.268 0.000 1.127 39 T CB -0.040 68.459 68.868 -0.614 0.000 0.883 39 T HN 0.084 nan 8.240 nan 0.000 0.493 40 E N 0.852 120.815 120.200 -0.395 0.000 2.476 40 E HA 0.251 4.601 4.350 -0.000 0.000 0.196 40 E C 1.819 178.333 176.600 -0.143 0.000 1.029 40 E CA -0.137 56.155 56.400 -0.181 0.000 0.896 40 E CB -0.014 29.616 29.700 -0.118 0.000 1.012 40 E HN 0.747 nan 8.360 nan 0.000 0.475 41 M N -0.885 118.560 119.600 -0.259 0.000 2.549 41 M HA 0.011 4.491 4.480 -0.000 0.000 0.260 41 M C 0.313 176.404 176.300 -0.348 0.000 1.076 41 M CA 1.417 56.525 55.300 -0.319 0.000 1.090 41 M CB -0.043 32.301 32.600 -0.426 0.000 1.418 41 M HN -0.058 nan 8.290 nan 0.000 0.486 42 F N 1.535 121.548 119.950 0.106 0.000 2.639 42 F HA 0.530 5.057 4.527 0.000 0.000 0.302 42 F C 1.217 177.070 175.800 0.089 0.000 1.097 42 F CA -1.028 57.042 58.000 0.117 0.000 1.294 42 F CB -0.618 38.484 39.000 0.170 0.000 1.027 42 F HN 0.111 nan 8.300 nan 0.000 0.550 43 A N 0.359 123.282 122.820 0.172 0.000 2.567 43 A HA 0.368 4.688 4.320 -0.000 0.000 0.240 43 A C 1.596 179.251 177.584 0.118 0.000 1.053 43 A CA 0.978 53.087 52.037 0.121 0.000 0.755 43 A CB -0.746 18.289 19.000 0.058 0.000 0.978 43 A HN 1.094 nan 8.150 nan 0.000 0.507 44 G N 1.048 109.913 108.800 0.109 0.000 2.143 44 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.249 44 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.249 44 G C -0.102 174.858 174.900 0.100 0.000 0.981 44 G CA 0.409 45.563 45.100 0.089 0.000 0.665 44 G HN 0.889 nan 8.290 nan 0.000 0.528 45 L N 0.392 121.694 121.223 0.132 0.000 2.329 45 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 45 L C 0.864 177.793 176.870 0.098 0.000 1.014 45 L CA -0.517 54.397 54.840 0.123 0.000 0.814 45 L CB 1.428 43.589 42.059 0.169 0.000 1.257 45 L HN 0.338 nan 8.230 nan 0.000 0.424 46 E N 0.928 121.171 120.200 0.072 0.000 2.415 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 46 E C 0.916 177.550 176.600 0.057 0.000 1.038 46 E CA 0.237 56.673 56.400 0.060 0.000 0.921 46 E CB 0.286 30.011 29.700 0.041 0.000 0.950 46 E HN 0.774 nan 8.360 nan 0.000 0.438 47 T N 1.586 116.183 114.554 0.072 0.000 2.665 47 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 47 T C 2.533 177.276 174.700 0.071 0.000 1.035 47 T CA 2.830 64.983 62.100 0.088 0.000 1.151 47 T CB -0.370 68.597 68.868 0.164 0.000 0.862 47 T HN 0.767 nan 8.240 nan 0.000 0.438 48 R N 1.985 122.504 120.500 0.032 0.000 2.105 48 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 48 R C 1.858 178.173 176.300 0.024 0.000 1.135 48 R CA 1.976 58.057 56.100 -0.031 0.000 0.967 48 R CB -1.416 28.835 30.300 -0.083 0.000 0.861 48 R HN 0.491 nan 8.270 nan 0.000 0.442 49 D N 0.461 120.879 120.400 0.031 0.000 2.363 49 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 49 D C -0.323 175.990 176.300 0.022 0.000 1.020 49 D CA 0.532 54.559 54.000 0.046 0.000 0.892 49 D CB 0.088 40.921 40.800 0.056 0.000 0.900 49 D HN 0.508 nan 8.370 nan 0.000 0.531 50 K N 1.275 121.628 120.400 -0.079 0.000 2.248 50 K HA 0.147 4.467 4.320 -0.000 0.000 0.281 50 K C -0.431 175.935 176.600 -0.390 0.000 1.054 50 K CA -0.507 55.500 56.287 -0.466 0.000 0.903 50 K CB 1.242 33.266 32.500 -0.793 0.000 1.077 50 K HN -0.211 nan 8.250 nan 0.000 0.474 51 D N 4.352 124.612 120.400 -0.233 0.000 2.412 51 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 51 D C -1.925 174.406 176.300 0.050 0.000 1.093 51 D CA -2.531 51.496 54.000 0.045 0.000 0.850 51 D CB 1.652 42.568 40.800 0.193 0.000 1.046 51 D HN 0.147 nan 8.370 nan 0.000 0.507 52 P HA -0.070 nan 4.420 nan 0.000 0.221 52 P C 0.981 178.282 177.300 0.003 0.000 1.145 52 P CA 0.824 63.880 63.100 -0.074 0.000 0.795 52 P CB 0.272 31.873 31.700 -0.165 0.000 0.775 53 R N -0.377 120.145 120.500 0.037 0.000 2.285 53 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 53 R C 1.789 178.072 176.300 -0.028 0.000 1.068 53 R CA 0.926 57.016 56.100 -0.018 0.000 1.004 53 R CB -0.235 30.037 30.300 -0.046 0.000 0.873 53 R HN 0.302 nan 8.270 nan 0.000 0.467 54 K N -0.389 120.046 120.400 0.058 0.000 2.284 54 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 54 K C 1.920 178.495 176.600 -0.042 0.000 1.048 54 K CA 1.022 57.331 56.287 0.036 0.000 0.987 54 K CB 0.523 33.112 32.500 0.148 0.000 0.800 54 K HN 0.100 nan 8.250 nan 0.000 0.486 55 S N 0.353 116.078 115.700 0.042 0.000 2.483 55 S HA 0.151 4.621 4.470 -0.000 0.000 0.221 55 S C 0.889 175.386 174.600 -0.172 0.000 1.030 55 S CA -0.238 57.978 58.200 0.027 0.000 0.925 55 S CB -0.102 63.230 63.200 0.219 0.000 0.795 55 S HN 0.029 nan 8.310 nan 0.000 0.511 56 I N 3.437 123.881 120.570 -0.210 0.000 2.471 56 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 56 I C 0.335 176.227 176.117 -0.376 0.000 1.079 56 I CA -0.155 61.019 61.300 -0.210 0.000 1.398 56 I CB 0.469 38.392 38.000 -0.129 0.000 1.403 56 I HN 0.318 nan 8.210 nan 0.000 0.530 57 H N 6.260 125.265 119.070 -0.109 0.000 2.710 57 H HA 0.448 5.004 4.556 -0.000 0.000 0.361 57 H C -0.852 174.453 175.328 -0.039 0.000 1.175 57 H CA -0.800 55.188 56.048 -0.100 0.000 1.206 57 H CB 2.877 32.517 29.762 -0.203 0.000 1.750 57 H HN 0.314 nan 8.280 nan 0.000 0.553 58 L N 3.157 124.447 121.223 0.111 0.000 2.366 58 L HA 0.267 4.607 4.340 -0.000 0.000 0.266 58 L C -1.156 175.737 176.870 0.040 0.000 1.010 58 L CA -0.385 54.490 54.840 0.057 0.000 0.879 58 L CB 0.503 42.581 42.059 0.032 0.000 1.228 58 L HN 0.589 nan 8.230 nan 0.000 0.439 59 D N 2.844 123.248 120.400 0.006 0.000 2.198 59 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 59 D C -0.450 175.763 176.300 -0.144 0.000 1.010 59 D CA -0.267 53.691 54.000 -0.070 0.000 0.880 59 D CB 1.979 42.699 40.800 -0.134 0.000 1.209 59 D HN 0.390 nan 8.370 nan 0.000 0.451 60 E N 0.728 120.837 120.200 -0.151 0.000 2.070 60 E HA 0.293 4.643 4.350 -0.000 0.000 0.282 60 E C -0.415 176.018 176.600 -0.279 0.000 1.104 60 E CA -0.408 55.885 56.400 -0.180 0.000 0.876 60 E CB 0.697 30.336 29.700 -0.101 0.000 1.055 60 E HN 0.233 nan 8.360 nan 0.000 0.401 61 V N 2.043 121.707 119.914 -0.416 0.000 2.769 61 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 61 V C -2.479 173.451 176.094 -0.272 0.000 1.058 61 V CA -2.710 59.332 62.300 -0.429 0.000 0.952 61 V CB 1.717 33.248 31.823 -0.487 0.000 1.019 61 V HN 0.447 nan 8.190 nan 0.000 0.445 62 P HA 0.296 nan 4.420 nan 0.000 0.281 62 P C -0.376 177.050 177.300 0.210 0.000 1.249 62 P CA -0.305 62.844 63.100 0.080 0.000 0.810 62 P CB 1.384 33.144 31.700 0.100 0.000 1.008 63 V N 4.677 124.741 119.914 0.250 0.000 2.479 63 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 63 V C -1.288 174.851 176.094 0.075 0.000 1.031 63 V CA -0.913 61.543 62.300 0.260 0.000 1.038 63 V CB -0.373 31.541 31.823 0.151 0.000 0.981 63 V HN 0.637 nan 8.190 nan 0.000 0.478 64 P HA 0.114 nan 4.420 nan 0.000 0.269 64 P C -0.351 176.821 177.300 -0.214 0.000 1.215 64 P CA -0.378 62.533 63.100 -0.316 0.000 0.780 64 P CB 0.744 31.775 31.700 -1.114 0.000 0.898 65 E N 0.674 120.777 120.200 -0.162 0.000 2.366 65 E HA 0.156 4.506 4.350 -0.000 0.000 0.266 65 E C -0.612 175.913 176.600 -0.124 0.000 1.015 65 E CA -0.261 56.079 56.400 -0.100 0.000 0.906 65 E CB -0.031 29.635 29.700 -0.056 0.000 0.979 65 E HN 0.261 nan 8.360 nan 0.000 0.443 66 L N 4.763 125.934 121.223 -0.087 0.000 2.290 66 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 66 L C 0.344 177.190 176.870 -0.041 0.000 1.078 66 L CA 0.402 55.197 54.840 -0.076 0.000 0.815 66 L CB 0.907 42.930 42.059 -0.060 0.000 1.162 66 L HN 0.550 nan 8.230 nan 0.000 0.435 67 G N 4.367 113.151 108.800 -0.027 0.000 2.938 67 G HA2 0.640 4.600 3.960 -0.000 0.000 0.258 67 G HA3 0.640 4.600 3.960 -0.000 0.000 0.258 67 G C -2.906 171.997 174.900 0.005 0.000 1.356 67 G CA -1.324 43.775 45.100 -0.002 0.000 1.052 67 G HN 0.498 nan 8.290 nan 0.000 0.550 68 P HA 0.307 nan 4.420 nan 0.000 0.279 68 P C 0.613 177.926 177.300 0.022 0.000 1.239 68 P CA 1.034 64.145 63.100 0.019 0.000 0.789 68 P CB 1.235 32.949 31.700 0.023 0.000 0.933 69 G N 1.006 109.818 108.800 0.021 0.000 2.153 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 69 G C -0.048 174.851 174.900 -0.002 0.000 0.994 69 G CA 0.009 45.121 45.100 0.021 0.000 0.698 69 G HN 0.561 nan 8.290 nan 0.000 0.521 70 E N -0.629 119.565 120.200 -0.010 0.000 2.281 70 E HA 0.794 5.144 4.350 -0.000 0.000 0.262 70 E C 0.009 176.575 176.600 -0.056 0.000 0.933 70 E CA -0.319 56.057 56.400 -0.040 0.000 0.809 70 E CB 1.925 31.609 29.700 -0.026 0.000 1.242 70 E HN 0.842 nan 8.360 nan 0.000 0.418 71 A N 1.844 124.605 122.820 -0.100 0.000 2.455 71 A HA 0.519 4.839 4.320 -0.000 0.000 0.300 71 A C -1.307 176.202 177.584 -0.124 0.000 1.040 71 A CA -0.635 51.336 52.037 -0.110 0.000 0.697 71 A CB 0.725 19.632 19.000 -0.154 0.000 1.265 71 A HN 0.495 nan 8.150 nan 0.000 0.407 72 L N 1.814 122.974 121.223 -0.105 0.000 2.350 72 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 72 L C -0.646 176.149 176.870 -0.125 0.000 1.099 72 L CA -0.621 54.151 54.840 -0.114 0.000 0.808 72 L CB 1.514 43.511 42.059 -0.104 0.000 1.149 72 L HN 0.444 nan 8.230 nan 0.000 0.442 73 V N 2.363 122.196 119.914 -0.135 0.000 2.623 73 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 73 V C 0.027 176.039 176.094 -0.138 0.000 1.054 73 V CA -0.798 61.416 62.300 -0.143 0.000 0.882 73 V CB 1.873 33.599 31.823 -0.162 0.000 1.002 73 V HN 0.838 nan 8.190 nan 0.000 0.424 74 A N 4.891 127.630 122.820 -0.135 0.000 2.396 74 A HA 0.588 4.908 4.320 -0.000 0.000 0.279 74 A C -0.198 177.289 177.584 -0.162 0.000 1.165 74 A CA -0.128 51.825 52.037 -0.139 0.000 0.824 74 A CB 0.146 19.087 19.000 -0.098 0.000 1.100 74 A HN 0.748 nan 8.150 nan 0.000 0.516 75 V N 5.372 125.204 119.914 -0.136 0.000 2.406 75 V HA 0.103 4.223 4.120 -0.000 0.000 0.272 75 V C 0.954 176.937 176.094 -0.185 0.000 1.043 75 V CA -0.338 61.894 62.300 -0.112 0.000 0.915 75 V CB 1.123 32.940 31.823 -0.011 0.000 0.988 75 V HN 0.990 nan 8.190 nan 0.000 0.466 76 M N 3.161 122.576 119.600 -0.308 0.000 2.486 76 M HA 0.374 4.854 4.480 -0.000 0.000 0.264 76 M C 0.620 176.809 176.300 -0.185 0.000 1.125 76 M CA 0.687 55.705 55.300 -0.471 0.000 1.144 76 M CB 0.057 31.875 32.600 -1.303 0.000 1.353 76 M HN 0.754 nan 8.290 nan 0.000 0.466 77 A N -1.152 121.647 122.820 -0.034 0.000 2.605 77 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 77 A C -0.682 176.954 177.584 0.086 0.000 1.062 77 A CA -0.489 51.587 52.037 0.066 0.000 0.682 77 A CB 1.473 20.569 19.000 0.160 0.000 1.278 77 A HN 0.088 nan 8.150 nan 0.000 0.410 78 S N -0.767 114.980 115.700 0.079 0.000 2.911 78 S HA 0.934 5.404 4.470 -0.000 0.000 0.319 78 S C -0.306 174.330 174.600 0.060 0.000 1.154 78 S CA 0.356 58.603 58.200 0.078 0.000 0.857 78 S CB 1.492 64.725 63.200 0.054 0.000 1.279 78 S HN 2.319 nan 8.310 nan 0.000 0.593 79 S N -0.102 115.620 115.700 0.036 0.000 2.618 79 S HA 0.726 5.196 4.470 -0.000 0.000 0.277 79 S C -1.605 172.981 174.600 -0.023 0.000 1.138 79 S CA -0.583 57.626 58.200 0.015 0.000 0.844 79 S CB 1.155 64.365 63.200 0.016 0.000 1.127 79 S HN 0.549 nan 8.310 nan 0.000 0.474 80 V N 3.366 123.255 119.914 -0.042 0.000 2.383 80 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 80 V C -0.022 176.005 176.094 -0.112 0.000 1.036 80 V CA -0.640 61.612 62.300 -0.078 0.000 0.889 80 V CB 0.745 32.515 31.823 -0.088 0.000 0.985 80 V HN 0.838 nan 8.190 nan 0.000 0.459 81 N N 2.621 121.256 118.700 -0.107 0.000 2.483 81 N HA 0.318 5.058 4.740 -0.000 0.000 0.285 81 N C 0.465 175.916 175.510 -0.099 0.000 1.210 81 N CA -0.588 52.381 53.050 -0.135 0.000 0.931 81 N CB 1.364 39.821 38.487 -0.050 0.000 1.220 81 N HN 0.467 nan 8.380 nan 0.000 0.542 82 Y N 1.401 121.681 120.300 -0.033 0.000 2.193 82 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 82 Y C 2.255 178.143 175.900 -0.020 0.000 1.166 82 Y CA 1.359 59.417 58.100 -0.070 0.000 1.181 82 Y CB -0.531 37.949 38.460 0.033 0.000 0.976 82 Y HN 0.618 nan 8.280 nan 0.000 0.520 83 N N -0.625 118.201 118.700 0.210 0.000 2.309 83 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 83 N C 1.430 177.003 175.510 0.105 0.000 1.018 83 N CA 1.477 54.607 53.050 0.134 0.000 0.876 83 N CB -0.906 37.487 38.487 -0.156 0.000 0.972 83 N HN 0.203 nan 8.380 nan 0.000 0.434 84 S N 0.418 116.134 115.700 0.026 0.000 2.368 84 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 84 S C 2.150 176.712 174.600 -0.063 0.000 1.029 84 S CA 0.914 59.095 58.200 -0.032 0.000 0.988 84 S CB -0.406 62.744 63.200 -0.083 0.000 0.838 84 S HN 0.192 nan 8.310 nan 0.000 0.462 85 V N 0.547 120.399 119.914 -0.103 0.000 2.295 85 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 85 V C 1.983 177.945 176.094 -0.221 0.000 1.049 85 V CA 1.535 63.701 62.300 -0.222 0.000 1.024 85 V CB -0.945 30.707 31.823 -0.285 0.000 0.648 85 V HN 0.564 nan 8.190 nan 0.000 0.447 86 W N 0.435 121.709 121.300 -0.043 0.000 2.335 86 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 86 W C 2.730 179.235 176.519 -0.023 0.000 1.213 86 W CA 1.614 58.945 57.345 -0.023 0.000 1.274 86 W CB -0.979 28.492 29.460 0.018 0.000 1.148 86 W HN 0.119 nan 8.180 nan 0.000 0.498 87 T N -0.083 114.617 114.554 0.244 0.000 2.699 87 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 87 T C 1.866 176.445 174.700 -0.202 0.000 1.036 87 T CA 2.119 64.285 62.100 0.111 0.000 1.147 87 T CB -0.730 68.198 68.868 0.100 0.000 0.862 87 T HN 0.287 nan 8.240 nan 0.000 0.446 88 S N 1.929 117.479 115.700 -0.249 0.000 2.436 88 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 88 S C 1.939 176.241 174.600 -0.496 0.000 1.014 88 S CA 0.671 58.629 58.200 -0.404 0.000 0.950 88 S CB -0.770 62.279 63.200 -0.253 0.000 0.784 88 S HN 0.774 nan 8.310 nan 0.000 0.504 89 I N -3.310 117.071 120.570 -0.314 0.000 3.875 89 I HA 0.435 4.605 4.170 -0.000 0.000 0.329 89 I C -0.426 175.816 176.117 0.208 0.000 1.295 89 I CA -0.646 60.555 61.300 -0.165 0.000 1.129 89 I CB -0.815 36.993 38.000 -0.319 0.000 1.008 89 I HN 0.032 nan 8.210 nan 0.000 0.413 90 F N 1.045 121.166 119.950 0.285 0.000 3.067 90 F HA -0.227 4.300 4.527 0.000 0.000 0.279 90 F C 0.299 176.250 175.800 0.252 0.000 0.945 90 F CA 0.777 58.948 58.000 0.285 0.000 0.948 90 F CB -2.381 36.799 39.000 0.299 0.000 0.898 90 F HN 0.448 nan 8.300 nan 0.000 0.746 91 E N -0.210 120.217 120.200 0.379 0.000 2.238 91 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 91 E C -1.683 175.000 176.600 0.139 0.000 0.887 91 E CA -1.929 54.642 56.400 0.284 0.000 0.769 91 E CB 1.867 31.782 29.700 0.358 0.000 1.187 91 E HN -0.158 nan 8.360 nan 0.000 0.416 92 P HA -0.074 nan 4.420 nan 0.000 0.218 92 P C 0.088 177.455 177.300 0.111 0.000 1.152 92 P CA 0.693 63.807 63.100 0.024 0.000 0.826 92 P CB 0.221 31.893 31.700 -0.046 0.000 0.790 93 V N -4.922 115.074 119.914 0.136 0.000 3.040 93 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 93 V C 0.025 176.264 176.094 0.241 0.000 1.115 93 V CA -1.481 60.922 62.300 0.171 0.000 0.998 93 V CB 1.376 33.270 31.823 0.118 0.000 1.042 93 V HN -0.031 nan 8.190 nan 0.000 0.433 94 S N 1.428 117.307 115.700 0.298 0.000 2.558 94 S HA 0.029 4.499 4.470 -0.000 0.000 0.293 94 S C 1.499 176.254 174.600 0.257 0.000 1.292 94 S CA 0.541 58.994 58.200 0.422 0.000 1.063 94 S CB 0.642 64.111 63.200 0.448 0.000 0.831 94 S HN 1.790 nan 8.310 nan 0.000 0.499 95 T N 2.904 117.559 114.554 0.167 0.000 2.977 95 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 95 T C 1.228 175.803 174.700 -0.209 0.000 1.105 95 T CA 1.009 63.032 62.100 -0.129 0.000 1.116 95 T CB -0.654 68.092 68.868 -0.203 0.000 0.878 95 T HN 0.640 nan 8.240 nan 0.000 0.509 96 F N 1.890 121.867 119.950 0.045 0.000 2.407 96 F HA 0.314 4.841 4.527 0.000 0.000 0.299 96 F C 2.778 178.572 175.800 -0.010 0.000 1.097 96 F CA 0.232 58.225 58.000 -0.012 0.000 1.422 96 F CB -0.789 38.224 39.000 0.021 0.000 1.067 96 F HN 0.247 nan 8.300 nan 0.000 0.539 97 A N 0.451 123.384 122.820 0.188 0.000 1.859 97 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 97 A C 2.106 179.743 177.584 0.088 0.000 1.198 97 A CA 1.932 54.042 52.037 0.122 0.000 0.629 97 A CB -1.394 17.676 19.000 0.117 0.000 0.830 97 A HN 0.408 nan 8.150 nan 0.000 0.446 98 F N 0.493 120.407 119.950 -0.061 0.000 2.113 98 F HA -0.075 4.452 4.527 0.000 0.000 0.297 98 F C 1.909 177.674 175.800 -0.059 0.000 1.103 98 F CA 1.604 59.552 58.000 -0.087 0.000 1.248 98 F CB -0.324 38.564 39.000 -0.187 0.000 0.999 98 F HN 0.129 nan 8.300 nan 0.000 0.475 99 L N 0.136 121.291 121.223 -0.113 0.000 2.129 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 99 L C 2.299 179.102 176.870 -0.111 0.000 1.087 99 L CA 1.765 56.511 54.840 -0.158 0.000 0.757 99 L CB -0.726 41.223 42.059 -0.183 0.000 0.896 99 L HN 0.281 nan 8.230 nan 0.000 0.434 100 E N -0.617 119.537 120.200 -0.078 0.000 2.112 100 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 100 E C 2.344 178.877 176.600 -0.111 0.000 0.979 100 E CA 0.440 56.806 56.400 -0.057 0.000 0.814 100 E CB 0.157 29.853 29.700 -0.006 0.000 0.762 100 E HN 0.385 nan 8.360 nan 0.000 0.460 101 R N -0.028 120.374 120.500 -0.163 0.000 2.064 101 R HA -0.164 4.176 4.340 -0.000 0.000 0.228 101 R C 2.379 178.537 176.300 -0.238 0.000 1.144 101 R CA 1.612 57.608 56.100 -0.174 0.000 0.932 101 R CB -0.669 29.541 30.300 -0.150 0.000 0.833 101 R HN 0.213 nan 8.270 nan 0.000 0.429 102 Y N 1.255 121.185 120.300 -0.617 0.000 2.096 102 Y HA -0.248 4.302 4.550 -0.000 0.000 0.278 102 Y C 2.068 177.792 175.900 -0.294 0.000 1.192 102 Y CA 1.852 59.599 58.100 -0.588 0.000 1.143 102 Y CB -0.805 37.010 38.460 -1.075 0.000 0.963 102 Y HN 0.153 nan 8.280 nan 0.000 0.505 103 G N -0.392 108.239 108.800 -0.282 0.000 2.653 103 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 103 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 103 G C 1.468 176.244 174.900 -0.207 0.000 1.138 103 G CA 0.522 45.480 45.100 -0.236 0.000 0.782 103 G HN 0.445 nan 8.290 nan 0.000 0.535 104 K N -0.536 119.740 120.400 -0.206 0.000 2.393 104 K HA 0.314 4.634 4.320 -0.000 0.000 0.193 104 K C 1.968 178.481 176.600 -0.146 0.000 1.026 104 K CA -0.316 55.886 56.287 -0.143 0.000 1.064 104 K CB 0.148 32.584 32.500 -0.107 0.000 0.833 104 K HN 0.260 nan 8.250 nan 0.000 0.521 105 L N 0.528 121.625 121.223 -0.210 0.000 1.961 105 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 105 L C 1.276 178.067 176.870 -0.131 0.000 1.075 105 L CA 0.983 55.720 54.840 -0.172 0.000 0.749 105 L CB -0.247 41.678 42.059 -0.223 0.000 0.890 105 L HN 0.110 nan 8.230 nan 0.000 0.433 106 S N -2.978 112.630 115.700 -0.153 0.000 2.661 106 S HA 0.424 4.894 4.470 -0.000 0.000 0.285 106 S C -2.308 172.243 174.600 -0.082 0.000 1.138 106 S CA -1.258 56.884 58.200 -0.096 0.000 0.855 106 S CB 1.509 64.663 63.200 -0.077 0.000 1.136 106 S HN -0.209 nan 8.310 nan 0.000 0.484 107 P HA 0.044 nan 4.420 nan 0.000 0.220 107 P C 1.365 178.659 177.300 -0.010 0.000 1.148 107 P CA 0.813 63.896 63.100 -0.028 0.000 0.803 107 P CB -0.033 31.657 31.700 -0.017 0.000 0.782 108 L N -0.974 120.245 121.223 -0.006 0.000 2.093 108 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 108 L C 2.414 179.338 176.870 0.090 0.000 1.085 108 L CA 2.107 56.969 54.840 0.036 0.000 0.755 108 L CB -1.282 40.801 42.059 0.040 0.000 0.904 108 L HN 0.150 nan 8.230 nan 0.000 0.435 109 T N -3.852 110.687 114.554 -0.026 0.000 3.054 109 T HA -0.109 4.241 4.350 -0.000 0.000 0.259 109 T C 1.806 176.495 174.700 -0.017 0.000 1.092 109 T CA 0.494 62.519 62.100 -0.125 0.000 1.121 109 T CB 0.022 68.404 68.868 -0.809 0.000 0.912 109 T HN -0.043 nan 8.240 nan 0.000 0.489 110 K N 1.564 121.943 120.400 -0.035 0.000 2.152 110 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 110 K C 2.448 179.089 176.600 0.068 0.000 1.048 110 K CA 0.996 57.281 56.287 -0.004 0.000 0.933 110 K CB -0.360 32.126 32.500 -0.024 0.000 0.721 110 K HN 0.369 nan 8.250 nan 0.000 0.447 111 R N -0.652 119.910 120.500 0.104 0.000 2.154 111 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 111 R C 2.071 178.466 176.300 0.159 0.000 1.155 111 R CA 1.733 57.903 56.100 0.117 0.000 0.979 111 R CB -0.451 29.887 30.300 0.063 0.000 0.869 111 R HN 0.477 nan 8.270 nan 0.000 0.452 112 H N -0.695 118.504 119.070 0.215 0.000 2.502 112 H HA -0.018 4.538 4.556 0.000 0.000 0.283 112 H C 0.178 175.453 175.328 -0.087 0.000 1.015 112 H CA 0.493 56.584 56.048 0.073 0.000 1.298 112 H CB -0.024 29.855 29.762 0.195 0.000 1.411 112 H HN 0.084 nan 8.280 nan 0.000 0.556 113 D N 1.160 121.600 120.400 0.067 0.000 2.402 113 D HA 0.226 4.866 4.640 -0.000 0.000 0.235 113 D C -0.512 175.753 176.300 -0.057 0.000 1.226 113 D CA 0.057 54.057 54.000 -0.000 0.000 0.918 113 D CB -0.202 40.600 40.800 0.004 0.000 1.043 113 D HN 0.095 nan 8.370 nan 0.000 0.506 114 L N 4.086 125.236 121.223 -0.121 0.000 2.327 114 L HA 0.465 4.805 4.340 -0.000 0.000 0.258 114 L C -1.612 175.171 176.870 -0.145 0.000 1.024 114 L CA -2.102 52.584 54.840 -0.256 0.000 0.825 114 L CB 2.172 43.816 42.059 -0.693 0.000 1.386 114 L HN 0.092 nan 8.230 nan 0.000 0.417 115 P HA -0.041 nan 4.420 nan 0.000 0.234 115 P C -1.222 176.127 177.300 0.082 0.000 1.167 115 P CA 0.996 64.059 63.100 -0.061 0.000 0.763 115 P CB -0.130 31.558 31.700 -0.020 0.000 0.835 116 Y N -3.228 117.184 120.300 0.185 0.000 2.576 116 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 116 Y C -0.636 175.508 175.900 0.408 0.000 1.018 116 Y CA -1.869 56.431 58.100 0.333 0.000 1.050 116 Y CB 0.924 39.475 38.460 0.152 0.000 1.280 116 Y HN -0.172 nan 8.280 nan 0.000 0.474 117 H N 3.234 122.531 119.070 0.379 0.000 2.906 117 H HA 0.517 5.073 4.556 -0.000 0.000 0.324 117 H C -1.478 173.887 175.328 0.061 0.000 0.973 117 H CA -0.962 55.090 56.048 0.006 0.000 1.321 117 H CB 0.937 30.476 29.762 -0.372 0.000 1.535 117 H HN 0.806 nan 8.280 nan 0.000 0.518 118 I N 7.708 128.358 120.570 0.135 0.000 2.452 118 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 118 I C 0.722 176.728 176.117 -0.185 0.000 1.079 118 I CA -0.073 61.247 61.300 0.034 0.000 1.387 118 I CB 0.323 38.426 38.000 0.172 0.000 1.404 118 I HN 0.446 nan 8.210 nan 0.000 0.522 119 I N 2.873 123.284 120.570 -0.264 0.000 3.474 119 I HA 1.025 5.195 4.170 -0.000 0.000 0.294 119 I C 0.393 176.339 176.117 -0.285 0.000 1.185 119 I CA -0.872 60.212 61.300 -0.361 0.000 1.003 119 I CB 1.610 39.390 38.000 -0.367 0.000 1.327 119 I HN 0.672 nan 8.210 nan 0.000 0.541 120 G N 0.944 109.553 108.800 -0.318 0.000 3.233 120 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 120 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 120 G C -0.373 174.150 174.900 -0.629 0.000 1.153 120 G CA -0.207 44.693 45.100 -0.333 0.000 0.853 120 G HN 0.743 nan 8.290 nan 0.000 0.582 121 S N 1.388 116.851 115.700 -0.395 0.000 2.749 121 S HA 0.355 4.825 4.470 -0.000 0.000 0.246 121 S C 0.059 174.726 174.600 0.111 0.000 1.023 121 S CA -0.146 57.860 58.200 -0.323 0.000 1.012 121 S CB 0.435 63.600 63.200 -0.059 0.000 0.942 121 S HN 0.660 nan 8.310 nan 0.000 0.531 122 D N 1.011 121.483 120.400 0.120 0.000 2.523 122 D HA 0.618 5.258 4.640 -0.000 0.000 0.236 122 D C -1.082 175.423 176.300 0.341 0.000 1.094 122 D CA -0.404 53.766 54.000 0.284 0.000 0.942 122 D CB 2.495 43.375 40.800 0.135 0.000 1.447 122 D HN 0.125 nan 8.370 nan 0.000 0.479 123 L N 0.072 121.460 121.223 0.275 0.000 2.705 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.260 123 L C -2.118 174.830 176.870 0.130 0.000 0.921 123 L CA -0.303 54.670 54.840 0.221 0.000 0.948 123 L CB 1.523 43.748 42.059 0.276 0.000 1.427 123 L HN 0.529 nan 8.230 nan 0.000 0.432 124 A N 3.264 126.168 122.820 0.141 0.000 2.356 124 A HA 1.023 5.343 4.320 -0.000 0.000 0.310 124 A C -0.117 177.569 177.584 0.170 0.000 1.075 124 A CA 0.297 52.459 52.037 0.208 0.000 0.746 124 A CB 1.633 20.825 19.000 0.319 0.000 1.221 124 A HN 1.323 nan 8.150 nan 0.000 0.443 125 G N -0.695 108.208 108.800 0.171 0.000 2.435 125 G HA2 0.618 4.578 3.960 -0.000 0.000 0.228 125 G HA3 0.618 4.578 3.960 -0.000 0.000 0.228 125 G C -1.206 173.698 174.900 0.007 0.000 1.198 125 G CA 0.417 45.470 45.100 -0.079 0.000 0.948 125 G HN 2.200 nan 8.290 nan 0.000 0.487 126 V N -0.285 119.554 119.914 -0.125 0.000 2.888 126 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 126 V C -0.378 175.590 176.094 -0.210 0.000 1.114 126 V CA -0.747 61.460 62.300 -0.155 0.000 0.940 126 V CB 1.591 33.292 31.823 -0.202 0.000 1.021 126 V HN 1.123 nan 8.190 nan 0.000 0.426 127 V N 6.887 126.669 119.914 -0.221 0.000 2.673 127 V HA 0.135 4.255 4.120 -0.000 0.000 0.303 127 V C 1.130 177.121 176.094 -0.172 0.000 1.046 127 V CA 0.559 62.749 62.300 -0.182 0.000 1.126 127 V CB 0.696 32.447 31.823 -0.121 0.000 0.934 127 V HN 0.910 nan 8.190 nan 0.000 0.487 128 L N 3.609 124.776 121.223 -0.094 0.000 2.347 128 L HA 0.344 4.684 4.340 -0.000 0.000 0.196 128 L C 0.915 177.788 176.870 0.005 0.000 1.072 128 L CA 0.519 55.349 54.840 -0.016 0.000 0.817 128 L CB 0.085 42.135 42.059 -0.016 0.000 1.029 128 L HN 0.534 nan 8.230 nan 0.000 0.478 129 R N -0.066 120.421 120.500 -0.022 0.000 2.774 129 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 129 R C -0.898 175.392 176.300 -0.016 0.000 1.000 129 R CA -0.313 55.783 56.100 -0.007 0.000 0.906 129 R CB 2.021 32.315 30.300 -0.011 0.000 1.227 129 R HN 0.032 nan 8.270 nan 0.000 0.468 130 T N -2.154 112.403 114.554 0.006 0.000 2.916 130 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 130 T C 0.357 175.062 174.700 0.009 0.000 1.055 130 T CA -0.765 61.341 62.100 0.010 0.000 1.009 130 T CB 2.338 71.235 68.868 0.048 0.000 1.118 130 T HN 0.577 nan 8.240 nan 0.000 0.497 131 G N 0.639 109.443 108.800 0.006 0.000 2.531 131 G HA2 0.652 4.612 3.960 -0.000 0.000 0.313 131 G HA3 0.652 4.612 3.960 -0.000 0.000 0.313 131 G C -2.771 172.139 174.900 0.017 0.000 1.238 131 G CA -2.002 43.101 45.100 0.006 0.000 0.994 131 G HN 0.657 nan 8.290 nan 0.000 0.493 132 P HA 0.155 nan 4.420 nan 0.000 0.263 132 P C 0.862 178.177 177.300 0.024 0.000 1.175 132 P CA 1.738 64.849 63.100 0.018 0.000 0.761 132 P CB 0.716 32.425 31.700 0.015 0.000 0.794 133 G N 1.076 109.891 108.800 0.026 0.000 2.148 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 133 G C -0.062 174.862 174.900 0.040 0.000 0.981 133 G CA -0.149 44.968 45.100 0.030 0.000 0.670 133 G HN 0.531 nan 8.290 nan 0.000 0.528 134 V N 0.023 119.964 119.914 0.045 0.000 2.370 134 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 134 V C 0.721 176.851 176.094 0.059 0.000 1.023 134 V CA 0.135 62.476 62.300 0.068 0.000 0.857 134 V CB 1.521 33.395 31.823 0.085 0.000 0.985 134 V HN 0.360 nan 8.190 nan 0.000 0.443 135 N N 2.704 121.433 118.700 0.048 0.000 2.325 135 N HA 0.178 4.918 4.740 -0.000 0.000 0.220 135 N C 1.773 177.266 175.510 -0.029 0.000 1.176 135 N CA 0.571 53.630 53.050 0.014 0.000 0.861 135 N CB 0.476 38.962 38.487 -0.002 0.000 1.230 135 N HN 0.678 nan 8.380 nan 0.000 0.479 136 A N 0.183 122.965 122.820 -0.064 0.000 2.015 136 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 136 A C -0.222 177.098 177.584 -0.439 0.000 1.163 136 A CA 0.840 52.709 52.037 -0.279 0.000 0.646 136 A CB -0.266 18.522 19.000 -0.353 0.000 0.806 136 A HN 0.326 nan 8.150 nan 0.000 0.448 137 W N -0.130 121.173 121.300 0.004 0.000 2.587 137 W HA 0.568 5.228 4.660 -0.000 0.000 0.324 137 W C -0.402 176.108 176.519 -0.014 0.000 1.040 137 W CA -0.715 56.628 57.345 -0.004 0.000 1.222 137 W CB 1.183 30.638 29.460 -0.009 0.000 1.381 137 W HN 0.015 nan 8.180 nan 0.000 0.483 138 Q N 2.784 122.716 119.800 0.221 0.000 2.301 138 Q HA 0.435 4.775 4.340 -0.000 0.000 0.267 138 Q C -2.342 173.710 176.000 0.086 0.000 1.035 138 Q CA -2.579 53.295 55.803 0.119 0.000 0.856 138 Q CB 1.114 29.896 28.738 0.073 0.000 1.337 138 Q HN 0.076 nan 8.270 nan 0.000 0.450 139 P HA 0.076 nan 4.420 nan 0.000 0.263 139 P C 0.522 177.747 177.300 -0.124 0.000 1.195 139 P CA 1.096 64.189 63.100 -0.012 0.000 0.762 139 P CB 0.295 32.042 31.700 0.078 0.000 0.799 140 G N 2.216 110.737 108.800 -0.465 0.000 2.231 140 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 140 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 140 G C -0.251 174.441 174.900 -0.348 0.000 0.996 140 G CA -0.512 44.085 45.100 -0.838 0.000 0.645 140 G HN 0.476 nan 8.290 nan 0.000 0.498 141 D N 1.897 122.228 120.400 -0.115 0.000 2.390 141 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 141 D C 0.552 176.866 176.300 0.025 0.000 1.144 141 D CA 0.322 54.360 54.000 0.064 0.000 0.880 141 D CB 0.761 41.753 40.800 0.320 0.000 1.182 141 D HN 0.491 nan 8.370 nan 0.000 0.451 142 E N 1.006 121.260 120.200 0.090 0.000 2.223 142 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 142 E C -0.136 176.530 176.600 0.109 0.000 1.046 142 E CA -0.523 55.956 56.400 0.132 0.000 0.857 142 E CB 1.135 30.923 29.700 0.147 0.000 1.055 142 E HN 0.252 nan 8.360 nan 0.000 0.409 143 V N 0.167 120.120 119.914 0.066 0.000 3.040 143 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 143 V C -0.127 175.965 176.094 -0.003 0.000 1.115 143 V CA -1.053 61.219 62.300 -0.047 0.000 0.998 143 V CB 1.572 33.221 31.823 -0.289 0.000 1.042 143 V HN 0.410 nan 8.190 nan 0.000 0.433 144 V N -0.856 119.038 119.914 -0.033 0.000 3.046 144 V HA 1.087 5.207 4.120 -0.000 0.000 0.316 144 V C 0.093 176.139 176.094 -0.079 0.000 1.104 144 V CA -0.322 61.970 62.300 -0.013 0.000 1.006 144 V CB 1.430 33.268 31.823 0.025 0.000 1.058 144 V HN 2.034 nan 8.190 nan 0.000 0.440 145 A N 1.139 123.915 122.820 -0.074 0.000 2.374 145 A HA 0.904 5.224 4.320 -0.000 0.000 0.317 145 A C -0.621 176.953 177.584 -0.016 0.000 1.094 145 A CA -0.505 51.423 52.037 -0.181 0.000 0.765 145 A CB 1.082 19.794 19.000 -0.480 0.000 1.268 145 A HN 1.677 nan 8.150 nan 0.000 0.438 146 H N -1.809 117.232 119.070 -0.049 0.000 2.508 146 H HA 0.498 5.054 4.556 0.000 0.000 0.344 146 H C 0.624 175.973 175.328 0.035 0.000 1.192 146 H CA -0.285 55.788 56.048 0.042 0.000 1.290 146 H CB 1.108 30.917 29.762 0.078 0.000 1.571 146 H HN 0.712 nan 8.280 nan 0.000 0.555 147 C N 1.632 121.040 119.300 0.181 0.000 2.780 147 C HA 0.404 4.864 4.460 -0.000 0.000 0.287 147 C C 0.370 175.385 174.990 0.043 0.000 1.288 147 C CA -0.810 58.339 59.018 0.217 0.000 1.713 147 C CB -1.751 26.190 27.740 0.334 0.000 1.955 147 C HN 0.663 nan 8.230 nan 0.000 0.613 148 L N 2.396 123.670 121.223 0.084 0.000 2.361 148 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 148 L C 0.113 176.952 176.870 -0.052 0.000 1.113 148 L CA 0.497 55.349 54.840 0.020 0.000 0.849 148 L CB 0.890 43.053 42.059 0.173 0.000 1.155 148 L HN 0.289 nan 8.230 nan 0.000 0.452 149 S N 5.115 120.777 115.700 -0.063 0.000 2.566 149 S HA 0.749 5.219 4.470 -0.000 0.000 0.324 149 S C -1.020 173.562 174.600 -0.030 0.000 1.081 149 S CA -0.471 57.697 58.200 -0.054 0.000 1.105 149 S CB 0.345 63.529 63.200 -0.027 0.000 0.981 149 S HN 0.687 nan 8.310 nan 0.000 0.464 150 V N 2.940 122.845 119.914 -0.015 0.000 2.733 150 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 150 V C 0.267 176.377 176.094 0.026 0.000 1.084 150 V CA -0.735 61.573 62.300 0.013 0.000 0.905 150 V CB 1.961 33.792 31.823 0.013 0.000 1.010 150 V HN 0.645 nan 8.190 nan 0.000 0.424 151 E N 2.752 122.985 120.200 0.055 0.000 2.385 151 E HA 0.244 4.594 4.350 -0.000 0.000 0.194 151 E C 1.110 177.754 176.600 0.074 0.000 1.013 151 E CA 0.351 56.791 56.400 0.066 0.000 0.866 151 E CB 0.161 29.912 29.700 0.085 0.000 0.832 151 E HN 0.806 nan 8.360 nan 0.000 0.500 152 L N 1.354 122.622 121.223 0.077 0.000 3.737 152 L HA -0.285 4.055 4.340 -0.000 0.000 0.418 152 L C 1.253 178.265 176.870 0.237 0.000 1.216 152 L CA 0.341 55.255 54.840 0.122 0.000 0.915 152 L CB -1.261 40.792 42.059 -0.010 0.000 1.834 152 L HN 0.176 nan 8.230 nan 0.000 0.943 153 E N -0.359 119.930 120.200 0.149 0.000 2.072 153 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 153 E C 1.319 177.974 176.600 0.092 0.000 0.982 153 E CA 0.932 57.400 56.400 0.112 0.000 0.803 153 E CB 0.191 29.937 29.700 0.075 0.000 0.755 153 E HN 0.497 nan 8.360 nan 0.000 0.453 154 S N 0.849 116.608 115.700 0.099 0.000 2.576 154 S HA 0.045 4.515 4.470 -0.000 0.000 0.276 154 S C -1.870 172.775 174.600 0.075 0.000 1.339 154 S CA -1.416 56.826 58.200 0.069 0.000 1.039 154 S CB 1.005 64.248 63.200 0.073 0.000 0.902 154 S HN -0.207 nan 8.310 nan 0.000 0.516 155 P HA -0.042 nan 4.420 nan 0.000 0.220 155 P C 0.746 178.098 177.300 0.086 0.000 1.148 155 P CA 0.793 63.844 63.100 -0.082 0.000 0.803 155 P CB 0.025 31.681 31.700 -0.073 0.000 0.782 156 D N -0.319 120.139 120.400 0.096 0.000 2.149 156 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 156 D C 1.934 178.312 176.300 0.130 0.000 1.001 156 D CA 1.803 55.860 54.000 0.095 0.000 0.849 156 D CB -1.048 39.796 40.800 0.073 0.000 0.939 156 D HN 0.209 nan 8.370 nan 0.000 0.449 157 G N -1.213 107.698 108.800 0.185 0.000 3.314 157 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.238 157 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.238 157 G C 0.759 175.711 174.900 0.087 0.000 1.184 157 G CA -0.252 44.922 45.100 0.124 0.000 0.806 157 G HN 0.413 nan 8.290 nan 0.000 0.536 158 H N -0.519 118.572 119.070 0.036 0.000 2.526 158 H HA 0.074 4.630 4.556 -0.000 0.000 0.274 158 H C 0.373 175.719 175.328 0.031 0.000 0.999 158 H CA 0.328 56.396 56.048 0.035 0.000 1.157 158 H CB 1.006 30.786 29.762 0.030 0.000 1.407 158 H HN 0.321 nan 8.280 nan 0.000 0.568 159 D N 0.452 120.919 120.400 0.113 0.000 2.620 159 D HA 0.074 4.714 4.640 -0.000 0.000 0.260 159 D C -1.149 175.182 176.300 0.051 0.000 1.367 159 D CA -0.037 54.006 54.000 0.071 0.000 0.805 159 D CB 0.501 41.340 40.800 0.065 0.000 1.096 159 D HN 0.221 nan 8.370 nan 0.000 0.488 160 D N -1.882 118.546 120.400 0.046 0.000 2.565 160 D HA -0.078 4.562 4.640 -0.000 0.000 0.116 160 D C 0.322 176.647 176.300 0.042 0.000 0.855 160 D CA -0.079 53.946 54.000 0.042 0.000 1.433 160 D CB -0.092 40.735 40.800 0.046 0.000 3.950 160 D HN -0.182 nan 8.370 nan 0.000 0.788 161 T N 2.994 117.569 114.554 0.034 0.000 2.995 161 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 161 T C 1.902 176.632 174.700 0.049 0.000 1.091 161 T CA 0.631 62.747 62.100 0.026 0.000 1.128 161 T CB -0.098 68.784 68.868 0.022 0.000 0.891 161 T HN 0.392 nan 8.240 nan 0.000 0.492 162 M N 0.714 120.354 119.600 0.067 0.000 2.358 162 M HA 0.082 4.562 4.480 -0.000 0.000 0.264 162 M C 1.152 177.503 176.300 0.085 0.000 1.064 162 M CA 0.823 56.177 55.300 0.089 0.000 1.093 162 M CB -0.887 31.782 32.600 0.116 0.000 1.401 162 M HN 0.200 nan 8.290 nan 0.000 0.440 163 L N -0.027 121.238 121.223 0.070 0.000 2.591 163 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 163 L C 0.870 177.779 176.870 0.065 0.000 1.133 163 L CA 0.006 54.884 54.840 0.064 0.000 0.880 163 L CB -1.129 40.966 42.059 0.060 0.000 1.033 163 L HN 0.213 nan 8.230 nan 0.000 0.450 164 D N 0.751 121.191 120.400 0.066 0.000 2.493 164 D HA -0.038 4.602 4.640 -0.000 0.000 0.240 164 D C -1.598 174.738 176.300 0.060 0.000 1.142 164 D CA -1.024 53.017 54.000 0.068 0.000 0.872 164 D CB 1.908 42.743 40.800 0.058 0.000 1.173 164 D HN 0.031 nan 8.370 nan 0.000 0.467 165 P HA -0.010 nan 4.420 nan 0.000 0.223 165 P C 0.250 177.582 177.300 0.054 0.000 1.151 165 P CA 0.759 63.891 63.100 0.053 0.000 0.787 165 P CB 0.375 32.107 31.700 0.053 0.000 0.788 166 E N -0.220 120.017 120.200 0.063 0.000 2.989 166 E HA 0.076 4.426 4.350 -0.000 0.000 0.207 166 E C -0.140 176.487 176.600 0.045 0.000 0.989 166 E CA -0.098 56.345 56.400 0.073 0.000 1.186 166 E CB 0.073 29.840 29.700 0.112 0.000 1.141 166 E HN 0.450 nan 8.360 nan 0.000 0.454 167 Q N 0.673 120.487 119.800 0.024 0.000 2.289 167 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 167 Q C 0.038 176.000 176.000 -0.063 0.000 1.029 167 Q CA 0.152 55.951 55.803 -0.006 0.000 0.896 167 Q CB 0.843 29.588 28.738 0.013 0.000 1.182 167 Q HN -0.191 nan 8.270 nan 0.000 0.385 168 R N 2.606 123.046 120.500 -0.099 0.000 2.923 168 R HA 0.599 4.939 4.340 -0.000 0.000 0.252 168 R C -0.526 175.675 176.300 -0.164 0.000 1.130 168 R CA -1.107 54.892 56.100 -0.169 0.000 1.043 168 R CB 0.960 31.130 30.300 -0.217 0.000 1.205 168 R HN 0.690 nan 8.270 nan 0.000 0.495 169 I N 1.034 121.532 120.570 -0.121 0.000 2.418 169 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 169 I C -0.340 175.816 176.117 0.066 0.000 1.008 169 I CA -1.202 60.046 61.300 -0.088 0.000 1.104 169 I CB 1.277 39.193 38.000 -0.140 0.000 1.264 169 I HN 0.579 nan 8.210 nan 0.000 0.438 170 W N 7.366 128.617 121.300 -0.082 0.000 2.322 170 W HA 0.447 5.107 4.660 -0.000 0.000 0.328 170 W C 1.169 177.721 176.519 0.055 0.000 1.395 170 W CA 1.293 58.623 57.345 -0.026 0.000 1.267 170 W CB 0.576 29.999 29.460 -0.062 0.000 1.259 170 W HN 0.893 nan 8.180 nan 0.000 0.560 171 G N 3.944 112.488 108.800 -0.427 0.000 2.284 171 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.247 171 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.247 171 G C 0.551 175.431 174.900 -0.034 0.000 1.012 171 G CA 0.575 45.417 45.100 -0.431 0.000 0.618 171 G HN 0.814 nan 8.290 nan 0.000 0.521 172 F N 1.167 121.048 119.950 -0.115 0.000 2.289 172 F HA 0.475 5.002 4.527 0.000 0.000 0.280 172 F C 1.972 177.746 175.800 -0.044 0.000 1.045 172 F CA 1.615 59.596 58.000 -0.033 0.000 1.236 172 F CB 0.151 39.117 39.000 -0.056 0.000 1.116 172 F HN 0.121 nan 8.300 nan 0.000 0.550 173 E N 0.123 120.121 120.200 -0.336 0.000 2.419 173 E HA 0.187 4.537 4.350 -0.000 0.000 0.190 173 E C -0.664 175.768 176.600 -0.279 0.000 1.040 173 E CA -0.016 56.074 56.400 -0.516 0.000 0.900 173 E CB 0.384 29.636 29.700 -0.748 0.000 1.054 173 E HN 0.111 nan 8.360 nan 0.000 0.462 174 T N -0.215 114.236 114.554 -0.172 0.000 2.909 174 T HA 0.232 4.582 4.350 -0.000 0.000 0.299 174 T C -0.680 174.054 174.700 0.055 0.000 1.073 174 T CA -0.848 61.202 62.100 -0.084 0.000 0.999 174 T CB 1.731 70.653 68.868 0.091 0.000 1.098 174 T HN -0.030 nan 8.240 nan 0.000 0.477 175 N N 0.581 119.413 118.700 0.221 0.000 2.405 175 N HA 0.387 5.127 4.740 -0.000 0.000 0.269 175 N C -0.315 175.186 175.510 -0.015 0.000 1.249 175 N CA -0.476 52.492 53.050 -0.137 0.000 0.974 175 N CB 0.118 38.112 38.487 -0.820 0.000 1.204 175 N HN 0.677 nan 8.380 nan 0.000 0.565 176 F N -2.537 117.572 119.950 0.266 0.000 3.030 176 F HA -0.130 4.397 4.527 -0.000 0.000 0.309 176 F C 1.073 177.046 175.800 0.287 0.000 0.941 176 F CA 0.469 58.638 58.000 0.283 0.000 1.082 176 F CB -2.232 36.926 39.000 0.264 0.000 1.113 176 F HN 0.388 nan 8.300 nan 0.000 0.716 177 G N 0.387 109.263 108.800 0.127 0.000 2.588 177 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 177 G HA3 0.460 4.420 3.960 -0.000 0.000 0.278 177 G C 1.048 175.920 174.900 -0.048 0.000 1.307 177 G CA -0.216 44.716 45.100 -0.281 0.000 1.016 177 G HN 0.648 nan 8.290 nan 0.000 0.503 178 G N -1.317 107.310 108.800 -0.289 0.000 2.777 178 G HA2 0.090 4.050 3.960 -0.000 0.000 0.211 178 G HA3 0.090 4.050 3.960 -0.000 0.000 0.211 178 G C 0.892 175.820 174.900 0.046 0.000 1.149 178 G CA -0.279 44.865 45.100 0.073 0.000 0.785 178 G HN 0.359 nan 8.290 nan 0.000 0.536 179 L N 1.627 122.834 121.223 -0.026 0.000 2.533 179 L HA 0.540 4.880 4.340 -0.000 0.000 0.239 179 L C 0.577 177.486 176.870 0.066 0.000 1.376 179 L CA -0.371 54.472 54.840 0.006 0.000 1.240 179 L CB -0.351 41.684 42.059 -0.040 0.000 1.487 179 L HN 0.216 nan 8.230 nan 0.000 0.419 180 A N -0.104 122.786 122.820 0.117 0.000 2.581 180 A HA 0.435 4.755 4.320 -0.000 0.000 0.290 180 A C 0.399 178.078 177.584 0.158 0.000 1.119 180 A CA -0.584 51.575 52.037 0.203 0.000 0.670 180 A CB 0.962 20.191 19.000 0.382 0.000 1.280 180 A HN 0.329 nan 8.150 nan 0.000 0.425 181 E N -0.522 119.809 120.200 0.218 0.000 2.158 181 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 181 E C -0.218 176.299 176.600 -0.138 0.000 0.982 181 E CA 1.023 57.459 56.400 0.062 0.000 0.823 181 E CB 0.081 29.858 29.700 0.129 0.000 0.766 181 E HN 0.531 nan 8.360 nan 0.000 0.468 182 I N 0.071 120.389 120.570 -0.419 0.000 2.647 182 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 182 I C -0.766 175.177 176.117 -0.291 0.000 1.078 182 I CA -0.925 60.042 61.300 -0.555 0.000 1.048 182 I CB 2.129 39.542 38.000 -0.978 0.000 1.239 182 I HN -0.107 nan 8.210 nan 0.000 0.421 183 A N 5.081 127.858 122.820 -0.072 0.000 2.423 183 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 183 A C -1.641 175.998 177.584 0.093 0.000 1.104 183 A CA -0.546 51.589 52.037 0.163 0.000 0.757 183 A CB 1.929 21.134 19.000 0.343 0.000 1.313 183 A HN 0.592 nan 8.150 nan 0.000 0.423 184 L N 1.893 123.248 121.223 0.219 0.000 2.305 184 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 184 L C -0.531 176.398 176.870 0.097 0.000 1.013 184 L CA -0.352 54.536 54.840 0.080 0.000 0.819 184 L CB 1.591 43.627 42.059 -0.038 0.000 1.227 184 L HN 0.919 nan 8.230 nan 0.000 0.417 185 V N 1.386 121.217 119.914 -0.139 0.000 3.040 185 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 185 V C -0.335 175.612 176.094 -0.245 0.000 1.115 185 V CA -1.191 60.893 62.300 -0.359 0.000 0.998 185 V CB 1.701 33.101 31.823 -0.706 0.000 1.042 185 V HN 0.685 nan 8.190 nan 0.000 0.433 186 K N 1.378 121.622 120.400 -0.260 0.000 2.350 186 K HA 0.258 4.578 4.320 -0.000 0.000 0.279 186 K C 1.462 177.900 176.600 -0.269 0.000 1.027 186 K CA 0.556 56.726 56.287 -0.196 0.000 0.969 186 K CB 1.308 33.707 32.500 -0.168 0.000 0.954 186 K HN 1.041 nan 8.250 nan 0.000 0.474 187 T N -0.986 113.467 114.554 -0.168 0.000 2.881 187 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 187 T C 1.178 175.800 174.700 -0.129 0.000 1.068 187 T CA 1.495 63.504 62.100 -0.153 0.000 1.131 187 T CB -0.460 68.434 68.868 0.044 0.000 0.871 187 T HN 0.784 nan 8.240 nan 0.000 0.479 188 N N 0.698 119.300 118.700 -0.164 0.000 2.627 188 N HA -0.085 4.655 4.740 -0.000 0.000 0.196 188 N C 1.522 176.493 175.510 -0.897 0.000 1.268 188 N CA 0.082 52.901 53.050 -0.386 0.000 0.904 188 N CB -0.167 38.193 38.487 -0.213 0.000 1.016 188 N HN 0.574 nan 8.380 nan 0.000 0.448 189 Q N 0.114 119.520 119.800 -0.656 0.000 2.378 189 Q HA 0.263 4.603 4.340 -0.000 0.000 0.229 189 Q C 0.124 175.871 176.000 -0.422 0.000 0.882 189 Q CA -0.115 55.179 55.803 -0.847 0.000 0.936 189 Q CB 0.748 28.947 28.738 -0.899 0.000 1.092 189 Q HN 0.389 nan 8.270 nan 0.000 0.535 190 L N 1.830 122.840 121.223 -0.356 0.000 2.410 190 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 190 L C -0.125 176.760 176.870 0.025 0.000 1.152 190 L CA 0.466 55.032 54.840 -0.456 0.000 0.855 190 L CB 0.383 41.689 42.059 -1.255 0.000 1.129 190 L HN 0.071 nan 8.230 nan 0.000 0.463 191 M N 4.357 123.969 119.600 0.020 0.000 2.572 191 M HA 0.458 4.938 4.480 -0.000 0.000 0.299 191 M C -2.540 173.894 176.300 0.225 0.000 1.205 191 M CA -1.997 53.493 55.300 0.316 0.000 0.876 191 M CB 2.408 35.170 32.600 0.270 0.000 1.728 191 M HN 0.202 nan 8.290 nan 0.000 0.458 192 P HA 0.064 nan 4.420 nan 0.000 0.268 192 P C -1.236 176.129 177.300 0.109 0.000 1.204 192 P CA -0.188 63.085 63.100 0.288 0.000 0.768 192 P CB 0.384 32.239 31.700 0.259 0.000 0.842 193 K N 4.791 125.240 120.400 0.082 0.000 2.383 193 K HA 0.200 4.520 4.320 -0.000 0.000 0.286 193 K C -2.170 174.424 176.600 -0.009 0.000 1.051 193 K CA -1.714 54.585 56.287 0.020 0.000 0.974 193 K CB -0.365 32.142 32.500 0.012 0.000 0.968 193 K HN 0.299 nan 8.250 nan 0.000 0.475 194 P HA -0.027 nan 4.420 nan 0.000 0.261 194 P C -0.429 176.853 177.300 -0.031 0.000 1.183 194 P CA 0.260 63.360 63.100 0.000 0.000 0.761 194 P CB 0.583 32.263 31.700 -0.034 0.000 0.785 195 K N 1.916 122.352 120.400 0.061 0.000 2.296 195 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 195 K C 1.554 178.164 176.600 0.016 0.000 1.048 195 K CA 0.825 57.116 56.287 0.006 0.000 0.966 195 K CB -0.113 32.405 32.500 0.029 0.000 0.754 195 K HN 0.674 nan 8.250 nan 0.000 0.466 196 H N -0.317 118.713 119.070 -0.067 0.000 2.533 196 H HA 0.179 4.735 4.556 0.000 0.000 0.271 196 H C 0.170 175.464 175.328 -0.057 0.000 1.000 196 H CA -0.054 55.967 56.048 -0.045 0.000 1.149 196 H CB -0.268 29.495 29.762 0.002 0.000 1.375 196 H HN 0.011 nan 8.280 nan 0.000 0.582 197 L N 1.806 122.778 121.223 -0.418 0.000 2.322 197 L HA 0.288 4.628 4.340 -0.000 0.000 0.269 197 L C 0.617 177.309 176.870 -0.297 0.000 1.012 197 L CA -0.970 53.648 54.840 -0.369 0.000 0.815 197 L CB 2.043 43.871 42.059 -0.386 0.000 1.295 197 L HN 0.143 nan 8.230 nan 0.000 0.438 198 T N -3.544 110.881 114.554 -0.214 0.000 2.828 198 T HA 0.083 4.433 4.350 -0.000 0.000 0.290 198 T C 0.911 175.509 174.700 -0.169 0.000 1.019 198 T CA -0.284 61.692 62.100 -0.208 0.000 1.031 198 T CB 0.645 69.475 68.868 -0.063 0.000 1.001 198 T HN 0.536 nan 8.240 nan 0.000 0.531 199 W N 0.925 122.220 121.300 -0.009 0.000 2.317 199 W HA -0.135 4.525 4.660 0.000 0.000 0.318 199 W C 2.770 179.287 176.519 -0.003 0.000 1.227 199 W CA 1.218 58.561 57.345 -0.003 0.000 1.269 199 W CB -0.290 29.175 29.460 0.009 0.000 1.155 199 W HN 0.882 nan 8.180 nan 0.000 0.484 200 E N 1.126 121.464 120.200 0.230 0.000 2.085 200 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 200 E C 1.540 178.185 176.600 0.075 0.000 0.994 200 E CA 1.888 58.367 56.400 0.132 0.000 0.801 200 E CB -1.001 28.759 29.700 0.100 0.000 0.743 200 E HN 0.478 nan 8.360 nan 0.000 0.453 201 E N 1.088 121.309 120.200 0.036 0.000 2.106 201 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 201 E C 2.144 178.740 176.600 -0.006 0.000 0.984 201 E CA 1.118 57.520 56.400 0.003 0.000 0.806 201 E CB -0.145 29.532 29.700 -0.038 0.000 0.750 201 E HN 0.432 nan 8.360 nan 0.000 0.458 202 A N 1.353 124.166 122.820 -0.012 0.000 1.930 202 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 202 A C 2.343 179.948 177.584 0.035 0.000 1.175 202 A CA 1.516 53.545 52.037 -0.013 0.000 0.627 202 A CB -0.502 18.489 19.000 -0.015 0.000 0.815 202 A HN 0.281 nan 8.150 nan 0.000 0.443 203 A N -0.496 122.371 122.820 0.077 0.000 2.119 203 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 203 A C 2.313 179.933 177.584 0.059 0.000 1.153 203 A CA 1.520 53.609 52.037 0.087 0.000 0.692 203 A CB -0.649 18.419 19.000 0.113 0.000 0.799 203 A HN 0.873 nan 8.150 nan 0.000 0.458 204 A N 0.723 123.570 122.820 0.045 0.000 1.872 204 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 204 A C 0.214 177.817 177.584 0.033 0.000 1.187 204 A CA 1.608 53.670 52.037 0.042 0.000 0.614 204 A CB -1.366 17.662 19.000 0.047 0.000 0.826 204 A HN 0.464 nan 8.150 nan 0.000 0.442 205 P HA 0.035 nan 4.420 nan 0.000 0.217 205 P C 1.704 178.873 177.300 -0.218 0.000 1.154 205 P CA 1.281 64.268 63.100 -0.189 0.000 0.841 205 P CB -0.386 31.163 31.700 -0.253 0.000 0.788 206 G N 1.393 110.144 108.800 -0.081 0.000 3.869 206 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 206 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 206 G C 1.351 176.253 174.900 0.003 0.000 0.870 206 G CA 1.484 46.582 45.100 -0.003 0.000 0.731 206 G HN 0.419 nan 8.290 nan 0.000 1.403 207 L N 0.138 121.399 121.223 0.064 0.000 2.079 207 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 207 L C 2.903 179.767 176.870 -0.009 0.000 1.081 207 L CA 2.039 56.941 54.840 0.104 0.000 0.752 207 L CB -0.202 41.951 42.059 0.156 0.000 0.896 207 L HN 0.273 nan 8.230 nan 0.000 0.433 208 V N -0.156 119.725 119.914 -0.054 0.000 2.488 208 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 208 V C 2.213 178.253 176.094 -0.091 0.000 1.046 208 V CA 1.726 64.005 62.300 -0.035 0.000 1.053 208 V CB -0.862 30.997 31.823 0.060 0.000 0.679 208 V HN 0.515 nan 8.190 nan 0.000 0.458 209 N N 1.213 119.681 118.700 -0.387 0.000 2.106 209 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 209 N C 2.084 177.622 175.510 0.045 0.000 1.029 209 N CA 1.885 54.676 53.050 -0.432 0.000 0.848 209 N CB -0.243 37.790 38.487 -0.756 0.000 1.007 209 N HN 0.522 nan 8.380 nan 0.000 0.423 210 S N -1.536 114.173 115.700 0.015 0.000 2.368 210 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 210 S C 1.976 176.651 174.600 0.123 0.000 1.029 210 S CA 1.609 59.864 58.200 0.091 0.000 0.988 210 S CB -1.089 62.160 63.200 0.081 0.000 0.838 210 S HN 0.298 nan 8.310 nan 0.000 0.462 211 T N 2.700 117.294 114.554 0.066 0.000 2.720 211 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 211 T C 2.176 176.958 174.700 0.136 0.000 1.037 211 T CA 1.608 63.728 62.100 0.032 0.000 1.144 211 T CB -0.881 67.929 68.868 -0.097 0.000 0.864 211 T HN 0.665 nan 8.240 nan 0.000 0.444 212 A N 0.130 123.093 122.820 0.237 0.000 1.930 212 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 212 A C 2.075 179.740 177.584 0.134 0.000 1.175 212 A CA 1.343 53.606 52.037 0.376 0.000 0.627 212 A CB -0.896 18.381 19.000 0.461 0.000 0.815 212 A HN 0.591 nan 8.150 nan 0.000 0.443 213 Y N 0.347 120.546 120.300 -0.168 0.000 2.145 213 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 213 Y C 2.561 178.315 175.900 -0.242 0.000 1.145 213 Y CA 2.217 60.003 58.100 -0.524 0.000 1.148 213 Y CB -0.331 37.867 38.460 -0.436 0.000 0.981 213 Y HN 0.299 nan 8.280 nan 0.000 0.507 214 R N 0.154 120.613 120.500 -0.068 0.000 2.073 214 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 214 R C 2.460 178.700 176.300 -0.100 0.000 1.134 214 R CA 1.961 58.007 56.100 -0.091 0.000 0.952 214 R CB -0.478 29.848 30.300 0.044 0.000 0.850 214 R HN 0.520 nan 8.270 nan 0.000 0.433 215 Q N -0.056 119.740 119.800 -0.007 0.000 2.096 215 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 215 Q C 1.865 177.896 176.000 0.052 0.000 0.982 215 Q CA 1.700 57.525 55.803 0.036 0.000 0.850 215 Q CB 0.103 28.889 28.738 0.079 0.000 0.901 215 Q HN 0.339 nan 8.270 nan 0.000 0.422 216 L N -1.513 119.734 121.223 0.041 0.000 2.445 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 216 L C 1.732 178.511 176.870 -0.151 0.000 1.053 216 L CA 0.718 55.578 54.840 0.033 0.000 0.841 216 L CB 0.314 42.450 42.059 0.129 0.000 1.074 216 L HN 0.003 nan 8.230 nan 0.000 0.479 217 V N -0.957 118.718 119.914 -0.399 0.000 2.685 217 V HA 0.119 4.239 4.120 -0.000 0.000 0.244 217 V C 1.414 177.206 176.094 -0.504 0.000 1.054 217 V CA 0.753 62.745 62.300 -0.512 0.000 1.076 217 V CB -0.346 30.967 31.823 -0.850 0.000 0.725 217 V HN 0.514 nan 8.190 nan 0.000 0.467 218 S N 1.779 117.114 115.700 -0.609 0.000 2.614 218 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 218 S C 1.224 175.715 174.600 -0.183 0.000 1.303 218 S CA 0.006 57.974 58.200 -0.388 0.000 1.000 218 S CB 1.107 64.116 63.200 -0.319 0.000 0.935 218 S HN 0.531 nan 8.310 nan 0.000 0.551 219 R N 1.416 121.853 120.500 -0.105 0.000 2.280 219 R HA 0.131 4.471 4.340 -0.000 0.000 0.207 219 R C 0.979 177.256 176.300 -0.038 0.000 1.043 219 R CA 1.203 57.269 56.100 -0.056 0.000 1.006 219 R CB -0.767 29.515 30.300 -0.030 0.000 0.885 219 R HN 0.575 nan 8.270 nan 0.000 0.467 220 N N 0.229 118.905 118.700 -0.040 0.000 2.463 220 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 220 N C 0.615 176.113 175.510 -0.021 0.000 1.078 220 N CA 1.056 54.096 53.050 -0.016 0.000 0.902 220 N CB 0.623 39.111 38.487 0.003 0.000 0.970 220 N HN 0.478 nan 8.380 nan 0.000 0.451 221 G N -0.269 108.501 108.800 -0.050 0.000 3.194 221 G HA2 0.476 4.436 3.960 -0.000 0.000 0.160 221 G HA3 0.476 4.436 3.960 -0.000 0.000 0.160 221 G C 0.695 175.574 174.900 -0.033 0.000 1.267 221 G CA 0.323 45.400 45.100 -0.040 0.000 0.962 221 G HN 0.103 nan 8.290 nan 0.000 0.612 222 A N -1.047 121.757 122.820 -0.027 0.000 2.168 222 A HA 0.465 4.785 4.320 -0.000 0.000 0.215 222 A C 1.890 179.455 177.584 -0.032 0.000 1.152 222 A CA 1.673 53.702 52.037 -0.013 0.000 0.716 222 A CB -0.861 18.152 19.000 0.021 0.000 0.794 222 A HN 2.306 nan 8.150 nan 0.000 0.465 223 A N -1.390 121.391 122.820 -0.065 0.000 2.640 223 A HA -0.239 4.081 4.320 -0.000 0.000 0.300 223 A C 0.567 178.121 177.584 -0.050 0.000 1.499 223 A CA 1.022 53.018 52.037 -0.069 0.000 0.759 223 A CB -2.387 16.584 19.000 -0.047 0.000 1.048 223 A HN 0.984 nan 8.150 nan 0.000 0.450 224 M N -0.290 119.279 119.600 -0.051 0.000 2.209 224 M HA 0.062 4.542 4.480 -0.000 0.000 0.361 224 M C 0.708 176.997 176.300 -0.018 0.000 1.211 224 M CA 1.795 57.079 55.300 -0.026 0.000 0.899 224 M CB 0.094 32.682 32.600 -0.021 0.000 1.817 224 M HN 0.662 nan 8.290 nan 0.000 0.476 225 K N 4.308 124.703 120.400 -0.008 0.000 2.340 225 K HA 0.433 4.753 4.320 -0.000 0.000 0.244 225 K C -1.086 175.516 176.600 0.004 0.000 0.973 225 K CA -1.076 55.210 56.287 -0.002 0.000 0.828 225 K CB 1.113 33.610 32.500 -0.004 0.000 1.226 225 K HN 0.694 nan 8.250 nan 0.000 0.437 226 Q N 0.485 120.290 119.800 0.009 0.000 2.330 226 Q HA 0.291 4.631 4.340 -0.000 0.000 0.279 226 Q C 0.407 176.409 176.000 0.003 0.000 1.024 226 Q CA 0.416 56.225 55.803 0.011 0.000 0.900 226 Q CB 0.588 29.334 28.738 0.014 0.000 1.221 226 Q HN 0.997 nan 8.270 nan 0.000 0.396 227 G N 2.208 111.009 108.800 0.002 0.000 2.279 227 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 227 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 227 G C -0.444 174.450 174.900 -0.010 0.000 1.015 227 G CA -0.017 45.080 45.100 -0.005 0.000 0.621 227 G HN 0.711 nan 8.290 nan 0.000 0.506 228 D N 1.355 121.750 120.400 -0.009 0.000 2.488 228 D HA 0.301 4.941 4.640 -0.000 0.000 0.238 228 D C 0.557 176.845 176.300 -0.019 0.000 1.138 228 D CA 0.317 54.308 54.000 -0.014 0.000 0.873 228 D CB 0.223 41.018 40.800 -0.008 0.000 1.183 228 D HN 0.504 nan 8.370 nan 0.000 0.458 229 N N 0.451 119.132 118.700 -0.032 0.000 2.408 229 N HA 0.287 5.027 4.740 -0.000 0.000 0.257 229 N C -1.004 174.481 175.510 -0.041 0.000 1.064 229 N CA -0.450 52.574 53.050 -0.043 0.000 0.952 229 N CB 1.172 39.621 38.487 -0.063 0.000 1.093 229 N HN 0.034 nan 8.380 nan 0.000 0.490 230 V N 3.541 123.436 119.914 -0.031 0.000 2.334 230 V HA 0.211 4.331 4.120 -0.000 0.000 0.281 230 V C -0.163 175.910 176.094 -0.035 0.000 1.016 230 V CA -0.789 61.504 62.300 -0.011 0.000 0.832 230 V CB 1.044 32.876 31.823 0.015 0.000 0.999 230 V HN 0.515 nan 8.190 nan 0.000 0.439 231 L N 7.213 128.402 121.223 -0.056 0.000 2.369 231 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 231 L C -0.258 176.576 176.870 -0.061 0.000 1.108 231 L CA 0.737 55.496 54.840 -0.136 0.000 0.852 231 L CB 0.200 42.125 42.059 -0.224 0.000 1.169 231 L HN 0.521 nan 8.230 nan 0.000 0.452 232 I N 5.249 125.775 120.570 -0.073 0.000 2.405 232 I HA 0.183 4.353 4.170 -0.000 0.000 0.280 232 I C -0.755 175.430 176.117 0.114 0.000 1.027 232 I CA -0.585 60.777 61.300 0.104 0.000 1.161 232 I CB 0.477 38.496 38.000 0.031 0.000 1.300 232 I HN 0.590 nan 8.210 nan 0.000 0.463 233 W N 4.281 125.799 121.300 0.363 0.000 2.158 233 W HA 0.357 5.017 4.660 0.000 0.000 0.339 233 W C 1.456 178.227 176.519 0.420 0.000 1.294 233 W CA 0.469 57.973 57.345 0.265 0.000 1.231 233 W CB 0.549 30.019 29.460 0.017 0.000 1.143 233 W HN 0.763 nan 8.180 nan 0.000 0.571 234 G N 1.593 110.725 108.800 0.552 0.000 2.371 234 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.299 234 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.299 234 G C 0.801 175.921 174.900 0.366 0.000 1.014 234 G CA 0.133 45.509 45.100 0.461 0.000 1.097 234 G HN 0.991 nan 8.290 nan 0.000 0.512 235 A N -0.035 122.943 122.820 0.263 0.000 2.119 235 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 235 A C 2.501 180.178 177.584 0.155 0.000 1.153 235 A CA 2.125 54.264 52.037 0.170 0.000 0.692 235 A CB -0.248 18.816 19.000 0.107 0.000 0.799 235 A HN 1.754 nan 8.150 nan 0.000 0.458 236 S N -1.711 114.098 115.700 0.182 0.000 2.575 236 S HA 0.445 4.915 4.470 -0.000 0.000 0.215 236 S C 0.817 175.603 174.600 0.311 0.000 0.966 236 S CA 0.321 58.647 58.200 0.209 0.000 0.911 236 S CB -0.017 63.267 63.200 0.140 0.000 0.780 236 S HN 0.794 nan 8.310 nan 0.000 0.514 237 G N -1.058 107.876 108.800 0.224 0.000 2.694 237 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 237 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 237 G C 0.621 175.564 174.900 0.072 0.000 1.386 237 G CA -0.135 45.069 45.100 0.173 0.000 0.872 237 G HN 0.648 nan 8.290 nan 0.000 0.475 238 G N 0.079 108.884 108.800 0.009 0.000 2.689 238 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.371 238 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.371 238 G C 1.503 176.447 174.900 0.073 0.000 1.062 238 G CA 1.693 46.806 45.100 0.021 0.000 0.873 238 G HN 1.280 nan 8.290 nan 0.000 0.697 239 L N 1.832 123.129 121.223 0.123 0.000 1.976 239 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 239 L C 3.296 180.237 176.870 0.117 0.000 1.071 239 L CA 3.182 58.114 54.840 0.154 0.000 0.746 239 L CB -1.363 40.712 42.059 0.026 0.000 0.890 239 L HN 0.657 nan 8.230 nan 0.000 0.432 240 G N -1.469 107.394 108.800 0.105 0.000 2.475 240 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 240 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 240 G C 1.689 176.575 174.900 -0.025 0.000 1.125 240 G CA 1.467 46.621 45.100 0.090 0.000 0.755 240 G HN 0.595 nan 8.290 nan 0.000 0.565 241 S N 0.110 115.778 115.700 -0.053 0.000 2.348 241 S HA -0.182 4.288 4.470 -0.000 0.000 0.221 241 S C 2.177 176.616 174.600 -0.269 0.000 1.033 241 S CA 1.611 59.707 58.200 -0.173 0.000 1.010 241 S CB -0.764 62.167 63.200 -0.447 0.000 0.891 241 S HN 0.392 nan 8.310 nan 0.000 0.442 242 Y N 2.465 122.691 120.300 -0.123 0.000 2.224 242 Y HA 0.134 4.684 4.550 -0.000 0.000 0.289 242 Y C 3.045 178.884 175.900 -0.103 0.000 1.146 242 Y CA 0.441 58.448 58.100 -0.156 0.000 1.182 242 Y CB -1.099 37.330 38.460 -0.052 0.000 0.983 242 Y HN 0.426 nan 8.280 nan 0.000 0.524 243 A N -0.360 122.453 122.820 -0.013 0.000 1.908 243 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 243 A C 2.289 179.801 177.584 -0.120 0.000 1.181 243 A CA 2.301 54.201 52.037 -0.228 0.000 0.627 243 A CB -1.241 17.045 19.000 -1.190 0.000 0.818 243 A HN 0.434 nan 8.150 nan 0.000 0.445 244 T N 0.051 114.533 114.554 -0.119 0.000 2.746 244 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 244 T C 2.049 176.728 174.700 -0.035 0.000 1.039 244 T CA 1.708 63.773 62.100 -0.057 0.000 1.142 244 T CB -0.283 68.569 68.868 -0.027 0.000 0.866 244 T HN 0.617 nan 8.240 nan 0.000 0.444 245 Q N -0.269 119.481 119.800 -0.084 0.000 2.084 245 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 245 Q C 2.115 178.048 176.000 -0.112 0.000 0.978 245 Q CA 1.314 57.039 55.803 -0.129 0.000 0.844 245 Q CB -0.298 28.294 28.738 -0.243 0.000 0.898 245 Q HN 0.469 nan 8.270 nan 0.000 0.426 246 F N 0.558 120.524 119.950 0.027 0.000 2.102 246 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 246 F C 2.439 178.243 175.800 0.008 0.000 1.105 246 F CA 1.054 59.073 58.000 0.033 0.000 1.239 246 F CB -0.954 38.075 39.000 0.048 0.000 0.991 246 F HN 0.057 nan 8.300 nan 0.000 0.474 247 A N 0.263 123.179 122.820 0.160 0.000 1.892 247 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 247 A C 2.322 179.942 177.584 0.060 0.000 1.188 247 A CA 1.808 53.891 52.037 0.077 0.000 0.631 247 A CB -1.159 17.856 19.000 0.025 0.000 0.822 247 A HN 0.392 nan 8.150 nan 0.000 0.447 248 L N -1.161 120.090 121.223 0.046 0.000 2.027 248 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 248 L C 3.154 180.052 176.870 0.046 0.000 1.074 248 L CA 1.042 55.903 54.840 0.035 0.000 0.745 248 L CB -0.602 41.472 42.059 0.024 0.000 0.898 248 L HN 0.444 nan 8.230 nan 0.000 0.433 249 A N 0.179 123.032 122.820 0.055 0.000 1.902 249 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 249 A C 2.126 179.757 177.584 0.078 0.000 1.181 249 A CA 1.765 53.838 52.037 0.060 0.000 0.623 249 A CB -1.131 17.901 19.000 0.054 0.000 0.818 249 A HN 0.459 nan 8.150 nan 0.000 0.443 250 G N -2.070 106.791 108.800 0.102 0.000 3.181 250 G HA2 0.385 4.345 3.960 -0.000 0.000 0.219 250 G HA3 0.385 4.345 3.960 -0.000 0.000 0.219 250 G C 1.085 176.017 174.900 0.053 0.000 1.182 250 G CA 0.484 45.635 45.100 0.084 0.000 0.791 250 G HN 1.641 nan 8.290 nan 0.000 0.537 251 G N -1.372 107.455 108.800 0.045 0.000 2.148 251 G HA2 0.084 4.044 3.960 -0.000 0.000 0.254 251 G HA3 0.084 4.044 3.960 -0.000 0.000 0.254 251 G C 0.555 175.468 174.900 0.021 0.000 0.981 251 G CA 0.309 45.427 45.100 0.029 0.000 0.670 251 G HN 1.302 nan 8.290 nan 0.000 0.528 252 A N -0.464 122.371 122.820 0.024 0.000 2.257 252 A HA 0.694 5.014 4.320 -0.000 0.000 0.289 252 A C 0.441 178.030 177.584 0.008 0.000 1.095 252 A CA 0.026 52.072 52.037 0.014 0.000 0.836 252 A CB 0.521 19.532 19.000 0.018 0.000 1.111 252 A HN 0.563 nan 8.150 nan 0.000 0.497 253 N N 1.386 120.084 118.700 -0.004 0.000 2.501 253 N HA 0.320 5.060 4.740 -0.000 0.000 0.245 253 N C -2.864 172.635 175.510 -0.018 0.000 0.974 253 N CA -1.539 51.505 53.050 -0.011 0.000 0.941 253 N CB 1.274 39.750 38.487 -0.017 0.000 1.122 253 N HN 0.299 nan 8.380 nan 0.000 0.507 254 P HA 0.262 nan 4.420 nan 0.000 0.287 254 P C -0.650 176.630 177.300 -0.032 0.000 1.281 254 P CA -0.363 62.723 63.100 -0.023 0.000 0.781 254 P CB 1.054 32.744 31.700 -0.016 0.000 0.903 255 I N 4.496 125.034 120.570 -0.053 0.000 2.312 255 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 255 I C 0.267 176.347 176.117 -0.061 0.000 1.031 255 I CA -0.072 61.188 61.300 -0.066 0.000 1.293 255 I CB 0.239 38.173 38.000 -0.110 0.000 1.403 255 I HN 0.308 nan 8.210 nan 0.000 0.484 256 C N 6.426 125.712 119.300 -0.023 0.000 2.295 256 C HA 0.588 5.048 4.460 -0.000 0.000 0.331 256 C C 0.346 175.354 174.990 0.030 0.000 1.280 256 C CA -0.863 58.158 59.018 0.006 0.000 1.746 256 C CB 0.483 28.238 27.740 0.025 0.000 2.328 256 C HN 0.461 nan 8.230 nan 0.000 0.521 257 V N 5.149 125.087 119.914 0.040 0.000 2.427 257 V HA 0.715 4.835 4.120 -0.000 0.000 0.286 257 V C 0.190 176.382 176.094 0.163 0.000 1.034 257 V CA -0.171 62.188 62.300 0.099 0.000 0.893 257 V CB 1.192 33.037 31.823 0.037 0.000 0.982 257 V HN 0.817 nan 8.190 nan 0.000 0.452 258 V N 1.798 121.805 119.914 0.156 0.000 3.160 258 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 258 V C 0.217 176.385 176.094 0.123 0.000 1.181 258 V CA -0.394 61.988 62.300 0.137 0.000 1.047 258 V CB 1.846 33.725 31.823 0.094 0.000 1.068 258 V HN 0.581 nan 8.190 nan 0.000 0.441 259 S N 0.456 116.214 115.700 0.096 0.000 2.511 259 S HA 0.375 4.845 4.470 -0.000 0.000 0.214 259 S C 0.561 175.183 174.600 0.037 0.000 0.997 259 S CA 0.479 58.719 58.200 0.068 0.000 0.908 259 S CB -0.022 63.216 63.200 0.063 0.000 0.803 259 S HN 1.395 nan 8.310 nan 0.000 0.504 260 S N -0.189 115.531 115.700 0.035 0.000 2.565 260 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 260 S C -3.018 171.590 174.600 0.013 0.000 1.153 260 S CA -1.139 57.071 58.200 0.016 0.000 0.835 260 S CB 1.323 64.528 63.200 0.009 0.000 1.122 260 S HN -0.226 nan 8.310 nan 0.000 0.462 261 P HA -0.104 nan 4.420 nan 0.000 0.218 261 P C 1.139 178.434 177.300 -0.009 0.000 1.148 261 P CA 1.428 64.527 63.100 -0.003 0.000 0.822 261 P CB -0.028 31.668 31.700 -0.008 0.000 0.784 262 Q N -0.157 119.636 119.800 -0.011 0.000 2.084 262 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 262 Q C 1.968 177.953 176.000 -0.025 0.000 0.978 262 Q CA 1.576 57.366 55.803 -0.021 0.000 0.844 262 Q CB -0.641 28.085 28.738 -0.019 0.000 0.898 262 Q HN 0.302 nan 8.270 nan 0.000 0.426 263 K N 0.067 120.464 120.400 -0.005 0.000 2.167 263 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 263 K C 2.102 178.704 176.600 0.004 0.000 1.052 263 K CA 0.802 57.093 56.287 0.007 0.000 0.956 263 K CB -0.115 32.412 32.500 0.045 0.000 0.735 263 K HN 0.184 nan 8.250 nan 0.000 0.451 264 A N 1.528 124.352 122.820 0.007 0.000 1.940 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 264 A C 2.037 179.610 177.584 -0.018 0.000 1.176 264 A CA 1.697 53.737 52.037 0.005 0.000 0.631 264 A CB -0.313 18.693 19.000 0.010 0.000 0.814 264 A HN 0.165 nan 8.150 nan 0.000 0.446 265 E N 0.102 120.281 120.200 -0.034 0.000 2.107 265 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 265 E C 1.748 178.293 176.600 -0.091 0.000 0.982 265 E CA 0.879 57.247 56.400 -0.054 0.000 0.809 265 E CB -0.373 29.296 29.700 -0.053 0.000 0.756 265 E HN 0.649 nan 8.360 nan 0.000 0.459 266 I N -0.241 120.255 120.570 -0.123 0.000 2.194 266 I HA -0.409 3.761 4.170 -0.000 0.000 0.246 266 I C 2.251 178.269 176.117 -0.166 0.000 1.093 266 I CA 1.010 62.172 61.300 -0.229 0.000 1.355 266 I CB -0.303 37.525 38.000 -0.287 0.000 1.046 266 I HN 0.237 nan 8.210 nan 0.000 0.413 267 C N 0.390 119.648 119.300 -0.069 0.000 2.432 267 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 267 C C 2.902 177.875 174.990 -0.029 0.000 1.249 267 C CA 0.736 59.742 59.018 -0.020 0.000 1.725 267 C CB -1.205 26.541 27.740 0.010 0.000 2.028 267 C HN 0.415 nan 8.230 nan 0.000 0.477 268 R N 1.318 121.797 120.500 -0.036 0.000 2.105 268 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 268 R C 2.351 178.626 176.300 -0.041 0.000 1.135 268 R CA 1.892 57.973 56.100 -0.032 0.000 0.967 268 R CB -0.593 29.689 30.300 -0.030 0.000 0.861 268 R HN 0.720 nan 8.270 nan 0.000 0.442 269 S N 0.064 115.723 115.700 -0.069 0.000 2.474 269 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 269 S C 1.865 176.433 174.600 -0.054 0.000 0.997 269 S CA 0.800 58.955 58.200 -0.076 0.000 0.949 269 S CB -0.054 63.074 63.200 -0.120 0.000 0.766 269 S HN 0.237 nan 8.310 nan 0.000 0.517 270 M N 0.420 119.998 119.600 -0.036 0.000 2.447 270 M HA 0.204 4.684 4.480 -0.000 0.000 0.264 270 M C 1.713 178.020 176.300 0.012 0.000 1.095 270 M CA 0.922 56.227 55.300 0.007 0.000 1.125 270 M CB 0.028 32.648 32.600 0.034 0.000 1.389 270 M HN 0.669 nan 8.290 nan 0.000 0.459 271 G N 0.291 109.090 108.800 -0.001 0.000 2.175 271 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.182 271 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.182 271 G C 0.094 174.995 174.900 0.002 0.000 1.003 271 G CA -0.131 44.971 45.100 0.003 0.000 0.666 271 G HN 0.635 nan 8.290 nan 0.000 0.506 272 A N -0.084 122.736 122.820 -0.000 0.000 2.425 272 A HA 0.732 5.052 4.320 -0.000 0.000 0.249 272 A C 0.928 178.510 177.584 -0.004 0.000 1.084 272 A CA 1.042 53.078 52.037 -0.001 0.000 0.781 272 A CB 0.466 19.467 19.000 0.002 0.000 1.019 272 A HN 0.407 nan 8.150 nan 0.000 0.490 273 E N 1.171 121.368 120.200 -0.004 0.000 2.288 273 E HA 0.200 4.550 4.350 -0.000 0.000 0.200 273 E C 0.680 177.278 176.600 -0.004 0.000 0.880 273 E CA 0.472 56.869 56.400 -0.005 0.000 0.971 273 E CB 0.417 30.114 29.700 -0.006 0.000 0.954 273 E HN 0.781 nan 8.360 nan 0.000 0.489 274 A N 1.949 124.765 122.820 -0.007 0.000 2.347 274 A HA 0.474 4.794 4.320 -0.000 0.000 0.287 274 A C -0.387 177.197 177.584 -0.000 0.000 1.199 274 A CA 0.103 52.136 52.037 -0.008 0.000 0.851 274 A CB -0.233 18.755 19.000 -0.021 0.000 1.118 274 A HN 0.149 nan 8.150 nan 0.000 0.525 275 I N 2.823 123.402 120.570 0.014 0.000 2.582 275 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 275 I C -0.750 175.403 176.117 0.059 0.000 1.066 275 I CA -0.266 61.053 61.300 0.031 0.000 1.053 275 I CB 2.198 40.214 38.000 0.027 0.000 1.241 275 I HN 0.530 nan 8.210 nan 0.000 0.421 276 I N 4.358 124.985 120.570 0.095 0.000 2.465 276 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 276 I C -0.923 175.293 176.117 0.166 0.000 1.014 276 I CA -0.604 60.795 61.300 0.166 0.000 1.093 276 I CB 1.843 40.019 38.000 0.293 0.000 1.267 276 I HN 0.413 nan 8.210 nan 0.000 0.431 277 D N 5.656 126.137 120.400 0.135 0.000 2.443 277 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 277 D C 1.166 177.518 176.300 0.086 0.000 1.097 277 D CA -0.415 53.643 54.000 0.096 0.000 0.865 277 D CB 0.967 41.791 40.800 0.039 0.000 1.034 277 D HN 0.443 nan 8.370 nan 0.000 0.511 278 R N 2.890 123.481 120.500 0.152 0.000 2.103 278 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 278 R C 1.405 177.669 176.300 -0.060 0.000 1.142 278 R CA 1.228 57.419 56.100 0.153 0.000 0.960 278 R CB -0.233 30.192 30.300 0.207 0.000 0.858 278 R HN 0.307 nan 8.270 nan 0.000 0.439 279 N N 0.637 119.319 118.700 -0.030 0.000 2.109 279 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 279 N C 1.775 177.222 175.510 -0.105 0.000 1.034 279 N CA 1.551 54.564 53.050 -0.062 0.000 0.846 279 N CB -0.222 38.251 38.487 -0.024 0.000 1.010 279 N HN 0.275 nan 8.380 nan 0.000 0.425 280 A N 0.625 123.394 122.820 -0.084 0.000 2.019 280 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 280 A C 1.755 179.246 177.584 -0.155 0.000 1.164 280 A CA 1.319 53.302 52.037 -0.090 0.000 0.644 280 A CB -0.319 18.650 19.000 -0.051 0.000 0.805 280 A HN 0.286 nan 8.150 nan 0.000 0.449 281 E N -1.254 118.787 120.200 -0.265 0.000 2.385 281 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 281 E C 1.143 177.393 176.600 -0.584 0.000 1.013 281 E CA 0.601 56.712 56.400 -0.481 0.000 0.866 281 E CB -0.257 28.958 29.700 -0.808 0.000 0.832 281 E HN 0.744 nan 8.360 nan 0.000 0.500 282 G N 2.283 110.819 108.800 -0.441 0.000 2.350 282 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.298 282 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.298 282 G C -0.490 174.213 174.900 -0.328 0.000 1.037 282 G CA 0.116 45.035 45.100 -0.302 0.000 1.074 282 G HN 0.136 nan 8.290 nan 0.000 0.511 283 Y N -0.730 119.423 120.300 -0.245 0.000 2.465 283 Y HA 0.449 4.998 4.550 -0.000 0.000 0.331 283 Y C 1.045 176.670 175.900 -0.459 0.000 1.102 283 Y CA 0.318 58.136 58.100 -0.470 0.000 1.358 283 Y CB 0.740 38.651 38.460 -0.915 0.000 1.213 283 Y HN 0.548 nan 8.280 nan 0.000 0.525 284 K N 3.865 124.158 120.400 -0.179 0.000 2.682 284 K HA 0.360 4.680 4.320 -0.000 0.000 0.189 284 K C 0.245 176.840 176.600 -0.008 0.000 1.062 284 K CA -0.459 55.777 56.287 -0.085 0.000 0.997 284 K CB -1.092 31.390 32.500 -0.030 0.000 1.405 284 K HN 0.541 nan 8.250 nan 0.000 0.588 285 F N -0.540 119.459 119.950 0.082 0.000 2.236 285 F HA 0.012 4.539 4.527 -0.000 0.000 0.302 285 F C 0.368 176.033 175.800 -0.226 0.000 1.073 285 F CA 0.674 58.650 58.000 -0.041 0.000 1.336 285 F CB -0.219 38.817 39.000 0.060 0.000 1.040 285 F HN 0.587 nan 8.300 nan 0.000 0.507 286 W N 0.761 122.141 121.300 0.134 0.000 2.294 286 W HA 0.378 5.038 4.660 0.000 0.000 0.314 286 W C 1.381 177.896 176.519 -0.007 0.000 1.044 286 W CA -0.907 56.467 57.345 0.049 0.000 1.284 286 W CB 0.792 30.277 29.460 0.042 0.000 1.231 286 W HN -0.275 nan 8.180 nan 0.000 0.419 287 K N 1.080 121.548 120.400 0.112 0.000 2.097 287 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 287 K C 0.031 176.688 176.600 0.096 0.000 1.049 287 K CA 1.842 58.162 56.287 0.056 0.000 0.933 287 K CB 0.232 32.724 32.500 -0.012 0.000 0.717 287 K HN 0.701 nan 8.250 nan 0.000 0.442 288 D N -4.560 115.940 120.400 0.167 0.000 2.838 288 D HA 0.114 4.754 4.640 -0.000 0.000 0.334 288 D C 0.468 176.849 176.300 0.135 0.000 1.315 288 D CA -0.040 54.029 54.000 0.115 0.000 0.917 288 D CB 0.344 41.185 40.800 0.068 0.000 1.435 288 D HN -0.163 nan 8.370 nan 0.000 0.517 289 E N -1.171 118.991 120.200 -0.063 0.000 2.267 289 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 289 E C 1.278 177.703 176.600 -0.291 0.000 0.998 289 E CA 1.989 58.217 56.400 -0.286 0.000 0.830 289 E CB -1.090 28.343 29.700 -0.445 0.000 0.751 289 E HN 0.641 nan 8.360 nan 0.000 0.491 290 H N -1.918 117.249 119.070 0.161 0.000 3.017 290 H HA 0.253 4.809 4.556 -0.000 0.000 0.255 290 H C 0.791 176.326 175.328 0.345 0.000 0.990 290 H CA 0.566 56.746 56.048 0.220 0.000 1.205 290 H CB 1.488 31.318 29.762 0.113 0.000 1.460 290 H HN 0.319 nan 8.280 nan 0.000 0.478 291 T N -0.365 114.434 114.554 0.409 0.000 2.841 291 T HA 0.353 4.703 4.350 -0.000 0.000 0.283 291 T C -0.459 174.262 174.700 0.036 0.000 1.000 291 T CA -0.838 61.382 62.100 0.200 0.000 0.977 291 T CB 2.408 71.328 68.868 0.088 0.000 0.979 291 T HN 0.128 nan 8.240 nan 0.000 0.446 292 Q N 1.577 121.171 119.800 -0.343 0.000 2.199 292 Q HA 0.380 4.720 4.340 -0.000 0.000 0.232 292 Q C -0.856 174.771 176.000 -0.621 0.000 0.969 292 Q CA -0.807 54.571 55.803 -0.708 0.000 0.925 292 Q CB 0.978 29.177 28.738 -0.897 0.000 1.198 292 Q HN 0.656 nan 8.270 nan 0.000 0.494 293 D N 0.689 120.635 120.400 -0.756 0.000 2.462 293 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 293 D C -2.101 173.563 176.300 -1.060 0.000 1.117 293 D CA -2.129 51.478 54.000 -0.656 0.000 0.900 293 D CB 1.345 41.955 40.800 -0.316 0.000 1.039 293 D HN 0.156 nan 8.370 nan 0.000 0.516 294 P HA -0.074 nan 4.420 nan 0.000 0.225 294 P C 0.974 177.973 177.300 -0.500 0.000 1.148 294 P CA 0.882 63.347 63.100 -1.059 0.000 0.779 294 P CB 0.434 31.792 31.700 -0.571 0.000 0.780 295 K N -0.429 119.768 120.400 -0.338 0.000 2.155 295 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 295 K C 1.825 178.395 176.600 -0.051 0.000 1.052 295 K CA 0.821 57.021 56.287 -0.145 0.000 0.948 295 K CB -0.132 32.311 32.500 -0.095 0.000 0.728 295 K HN 0.136 nan 8.250 nan 0.000 0.448 296 E N 0.009 120.171 120.200 -0.063 0.000 2.107 296 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 296 E C 1.803 178.645 176.600 0.403 0.000 0.982 296 E CA 0.749 57.261 56.400 0.186 0.000 0.809 296 E CB -0.035 29.796 29.700 0.218 0.000 0.756 296 E HN 0.356 nan 8.360 nan 0.000 0.459 297 W N 1.808 123.105 121.300 -0.004 0.000 2.317 297 W HA -0.142 4.518 4.660 -0.000 0.000 0.318 297 W C 2.256 178.677 176.519 -0.164 0.000 1.227 297 W CA 0.692 57.882 57.345 -0.258 0.000 1.269 297 W CB -1.123 27.836 29.460 -0.835 0.000 1.155 297 W HN 0.113 nan 8.180 nan 0.000 0.484 298 K N 0.204 120.586 120.400 -0.029 0.000 2.147 298 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 298 K C 2.271 179.000 176.600 0.214 0.000 1.049 298 K CA 1.198 57.565 56.287 0.133 0.000 0.936 298 K CB -0.140 32.398 32.500 0.063 0.000 0.722 298 K HN 0.008 nan 8.250 nan 0.000 0.446 299 R N -0.565 120.077 120.500 0.235 0.000 2.075 299 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 299 R C 2.188 178.715 176.300 0.379 0.000 1.114 299 R CA 0.928 57.199 56.100 0.285 0.000 0.972 299 R CB -0.253 30.233 30.300 0.310 0.000 0.869 299 R HN 0.139 nan 8.270 nan 0.000 0.437 300 F N 0.819 120.872 119.950 0.172 0.000 2.126 300 F HA -0.098 4.429 4.527 0.000 0.000 0.299 300 F C 1.955 177.794 175.800 0.066 0.000 1.096 300 F CA 1.809 59.794 58.000 -0.024 0.000 1.255 300 F CB -0.932 38.005 39.000 -0.105 0.000 0.997 300 F HN 0.043 nan 8.300 nan 0.000 0.479 301 G N -0.260 108.571 108.800 0.050 0.000 2.422 301 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 301 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 301 G C 1.803 176.678 174.900 -0.042 0.000 1.146 301 G CA 0.809 45.867 45.100 -0.071 0.000 0.769 301 G HN 0.409 nan 8.290 nan 0.000 0.547 302 K N 0.209 120.648 120.400 0.064 0.000 2.026 302 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 302 K C 2.574 179.196 176.600 0.036 0.000 1.048 302 K CA 1.359 57.680 56.287 0.057 0.000 0.929 302 K CB -0.119 32.440 32.500 0.097 0.000 0.713 302 K HN 0.150 nan 8.250 nan 0.000 0.439 303 R N 1.308 121.855 120.500 0.077 0.000 2.083 303 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 303 R C 2.016 178.307 176.300 -0.016 0.000 1.137 303 R CA 1.632 57.781 56.100 0.082 0.000 0.951 303 R CB -0.667 29.771 30.300 0.230 0.000 0.851 303 R HN 0.325 nan 8.270 nan 0.000 0.434 304 I N 0.209 120.696 120.570 -0.138 0.000 2.127 304 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 304 I C 2.356 178.399 176.117 -0.123 0.000 1.075 304 I CA 1.812 62.992 61.300 -0.201 0.000 1.334 304 I CB -0.280 37.495 38.000 -0.375 0.000 1.040 304 I HN 0.176 nan 8.210 nan 0.000 0.405 305 R N 0.448 120.886 120.500 -0.103 0.000 2.193 305 R HA -0.169 4.171 4.340 -0.000 0.000 0.229 305 R C 2.090 178.364 176.300 -0.043 0.000 1.110 305 R CA 1.134 57.192 56.100 -0.071 0.000 0.988 305 R CB -0.240 30.025 30.300 -0.058 0.000 0.871 305 R HN 0.489 nan 8.270 nan 0.000 0.458 306 E N 0.425 120.608 120.200 -0.028 0.000 2.072 306 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 306 E C 1.871 178.461 176.600 -0.016 0.000 0.985 306 E CA 0.911 57.304 56.400 -0.012 0.000 0.801 306 E CB 0.042 29.746 29.700 0.006 0.000 0.750 306 E HN 0.307 nan 8.360 nan 0.000 0.452 307 L N 0.566 121.775 121.223 -0.024 0.000 2.179 307 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 307 L C 2.731 179.581 176.870 -0.032 0.000 1.096 307 L CA 1.408 56.234 54.840 -0.024 0.000 0.779 307 L CB -0.556 41.487 42.059 -0.026 0.000 0.922 307 L HN 0.280 nan 8.230 nan 0.000 0.443 308 T N -3.357 111.170 114.554 -0.045 0.000 3.043 308 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 308 T C 1.300 175.979 174.700 -0.035 0.000 1.094 308 T CA 0.483 62.556 62.100 -0.045 0.000 1.127 308 T CB 0.124 68.954 68.868 -0.062 0.000 0.905 308 T HN 0.420 nan 8.240 nan 0.000 0.490 309 G N 0.473 109.254 108.800 -0.031 0.000 2.401 309 G HA2 0.308 4.268 3.960 -0.000 0.000 0.283 309 G HA3 0.308 4.268 3.960 -0.000 0.000 0.283 309 G C 0.897 175.781 174.900 -0.027 0.000 1.117 309 G CA 0.187 45.272 45.100 -0.024 0.000 1.051 309 G HN 1.681 nan 8.290 nan 0.000 0.510 310 G N -1.200 107.581 108.800 -0.032 0.000 2.194 310 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 310 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 310 G C 0.084 174.957 174.900 -0.046 0.000 0.987 310 G CA 0.773 45.853 45.100 -0.033 0.000 0.635 310 G HN 1.112 nan 8.290 nan 0.000 0.520 311 E N 1.225 121.391 120.200 -0.055 0.000 2.179 311 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 311 E C -0.616 175.929 176.600 -0.092 0.000 0.945 311 E CA -0.880 55.481 56.400 -0.066 0.000 0.792 311 E CB 1.224 30.890 29.700 -0.057 0.000 1.125 311 E HN 0.266 nan 8.360 nan 0.000 0.397 312 D N 1.433 121.770 120.400 -0.104 0.000 2.433 312 D HA 0.188 4.828 4.640 -0.000 0.000 0.255 312 D C 0.236 176.456 176.300 -0.132 0.000 1.226 312 D CA -0.236 53.680 54.000 -0.140 0.000 1.015 312 D CB 0.830 41.536 40.800 -0.158 0.000 1.091 312 D HN 0.236 nan 8.370 nan 0.000 0.527 313 I N 1.966 122.442 120.570 -0.158 0.000 2.416 313 I HA -0.023 4.147 4.170 -0.000 0.000 0.288 313 I C 1.340 177.395 176.117 -0.103 0.000 1.051 313 I CA 0.095 61.315 61.300 -0.135 0.000 1.375 313 I CB 0.744 38.647 38.000 -0.161 0.000 1.407 313 I HN 0.204 nan 8.210 nan 0.000 0.516 314 D N 5.981 126.337 120.400 -0.073 0.000 2.103 314 D HA 0.073 4.713 4.640 -0.000 0.000 0.199 314 D C 0.514 176.790 176.300 -0.040 0.000 0.978 314 D CA 1.628 55.596 54.000 -0.053 0.000 0.829 314 D CB 0.625 41.403 40.800 -0.037 0.000 0.981 314 D HN 0.381 nan 8.370 nan 0.000 0.464 315 I N 1.102 121.658 120.570 -0.024 0.000 2.478 315 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 315 I C -0.726 175.411 176.117 0.033 0.000 1.042 315 I CA -0.650 60.656 61.300 0.009 0.000 1.067 315 I CB 2.989 41.013 38.000 0.040 0.000 1.233 315 I HN -0.370 nan 8.210 nan 0.000 0.431 316 V N 6.208 126.145 119.914 0.038 0.000 2.432 316 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 316 V C -0.367 175.854 176.094 0.212 0.000 1.043 316 V CA -0.378 61.980 62.300 0.098 0.000 0.925 316 V CB 1.243 33.103 31.823 0.061 0.000 0.985 316 V HN 0.471 nan 8.190 nan 0.000 0.466 317 F N 5.010 125.052 119.950 0.153 0.000 2.377 317 F HA 0.403 4.930 4.527 -0.000 0.000 0.360 317 F C 0.581 176.650 175.800 0.447 0.000 1.147 317 F CA -0.009 58.137 58.000 0.244 0.000 1.170 317 F CB 0.227 39.356 39.000 0.216 0.000 1.339 317 F HN 0.473 nan 8.300 nan 0.000 0.552 318 E N 4.145 124.424 120.200 0.132 0.000 2.222 318 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 318 E C -0.302 176.386 176.600 0.146 0.000 0.982 318 E CA -0.158 56.370 56.400 0.214 0.000 0.842 318 E CB 1.457 31.272 29.700 0.193 0.000 1.144 318 E HN 0.932 nan 8.360 nan 0.000 0.397 319 H N -1.217 117.881 119.070 0.046 0.000 2.423 319 H HA 0.154 4.710 4.556 -0.000 0.000 0.162 319 H C -2.016 173.331 175.328 0.030 0.000 1.008 319 H CA -0.169 55.902 56.048 0.038 0.000 0.723 319 H CB -0.741 29.051 29.762 0.051 0.000 0.681 319 H HN 0.269 nan 8.280 nan 0.000 0.481 320 P HA 0.074 nan 4.420 nan 0.000 0.217 320 P C 1.346 178.538 177.300 -0.180 0.000 1.150 320 P CA 2.886 65.817 63.100 -0.282 0.000 0.832 320 P CB 0.065 31.477 31.700 -0.480 0.000 0.787 321 G N -0.990 107.685 108.800 -0.209 0.000 2.545 321 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.240 321 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.240 321 G C 1.090 175.726 174.900 -0.439 0.000 1.172 321 G CA 0.230 45.137 45.100 -0.321 0.000 0.949 321 G HN 0.276 nan 8.290 nan 0.000 0.574 322 R N 0.465 120.744 120.500 -0.369 0.000 2.133 322 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 322 R C 2.440 178.836 176.300 0.160 0.000 1.137 322 R CA 2.968 58.987 56.100 -0.134 0.000 0.947 322 R CB -0.552 29.642 30.300 -0.177 0.000 0.865 322 R HN 0.584 nan 8.270 nan 0.000 0.437 323 E N -0.531 119.690 120.200 0.035 0.000 2.130 323 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 323 E C 1.587 178.385 176.600 0.330 0.000 0.998 323 E CA 2.417 58.956 56.400 0.233 0.000 0.806 323 E CB -0.049 29.662 29.700 0.018 0.000 0.738 323 E HN 0.653 nan 8.360 nan 0.000 0.459 324 T N -3.079 111.436 114.554 -0.064 0.000 2.990 324 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 324 T C 1.670 176.166 174.700 -0.340 0.000 1.039 324 T CA 0.030 61.891 62.100 -0.398 0.000 1.036 324 T CB -0.595 67.558 68.868 -1.191 0.000 0.994 324 T HN 0.119 nan 8.240 nan 0.000 0.489 325 F N 3.171 122.929 119.950 -0.320 0.000 2.126 325 F HA 0.079 4.606 4.527 0.000 0.000 0.299 325 F C 2.451 178.097 175.800 -0.257 0.000 1.096 325 F CA 1.595 59.434 58.000 -0.270 0.000 1.255 325 F CB -0.732 38.084 39.000 -0.305 0.000 0.997 325 F HN 0.283 nan 8.300 nan 0.000 0.479 326 G N -0.638 108.090 108.800 -0.119 0.000 2.440 326 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 326 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 326 G C 1.813 175.949 174.900 -1.273 0.000 1.154 326 G CA 0.863 45.665 45.100 -0.496 0.000 0.767 326 G HN 0.575 nan 8.290 nan 0.000 0.552 327 A N 0.510 122.673 122.820 -1.095 0.000 1.898 327 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 327 A C 2.701 180.030 177.584 -0.426 0.000 1.181 327 A CA 2.107 53.556 52.037 -0.981 0.000 0.620 327 A CB -0.621 17.698 19.000 -1.135 0.000 0.819 327 A HN 0.304 nan 8.150 nan 0.000 0.442 328 S N -0.340 115.176 115.700 -0.306 0.000 2.359 328 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 328 S C 1.939 176.318 174.600 -0.367 0.000 1.039 328 S CA 1.634 59.733 58.200 -0.169 0.000 1.042 328 S CB -0.576 62.491 63.200 -0.222 0.000 0.915 328 S HN 0.345 nan 8.310 nan 0.000 0.439 329 V N 0.590 120.156 119.914 -0.580 0.000 2.287 329 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 329 V C 1.930 177.792 176.094 -0.386 0.000 1.053 329 V CA 2.143 64.153 62.300 -0.484 0.000 1.027 329 V CB -0.761 30.792 31.823 -0.450 0.000 0.646 329 V HN 0.596 nan 8.190 nan 0.000 0.447 330 Y N 1.433 121.339 120.300 -0.657 0.000 2.128 330 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 330 Y C 2.369 178.005 175.900 -0.440 0.000 1.154 330 Y CA 2.353 60.032 58.100 -0.702 0.000 1.149 330 Y CB -0.189 37.710 38.460 -0.935 0.000 0.976 330 Y HN 0.188 nan 8.280 nan 0.000 0.505 331 V N -2.322 117.383 119.914 -0.348 0.000 3.217 331 V HA 0.005 4.125 4.120 -0.000 0.000 0.264 331 V C 0.819 176.718 176.094 -0.325 0.000 1.135 331 V CA 0.860 62.951 62.300 -0.347 0.000 1.142 331 V CB -1.490 30.180 31.823 -0.254 0.000 0.754 331 V HN 0.287 nan 8.190 nan 0.000 0.484 332 T N 2.698 117.080 114.554 -0.286 0.000 2.928 332 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 332 T C 0.283 174.859 174.700 -0.207 0.000 1.035 332 T CA -0.019 61.952 62.100 -0.215 0.000 1.145 332 T CB 0.500 69.257 68.868 -0.186 0.000 0.963 332 T HN 0.601 nan 8.240 nan 0.000 0.545 333 R N 2.242 122.647 120.500 -0.159 0.000 2.679 333 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 333 R C 0.464 176.701 176.300 -0.105 0.000 1.044 333 R CA -0.351 55.671 56.100 -0.130 0.000 1.105 333 R CB 0.380 30.620 30.300 -0.100 0.000 0.989 333 R HN 0.568 nan 8.270 nan 0.000 0.447 334 K N 1.913 122.259 120.400 -0.090 0.000 2.504 334 K HA -0.107 4.213 4.320 -0.000 0.000 0.278 334 K C 0.577 177.149 176.600 -0.047 0.000 1.025 334 K CA 1.478 57.727 56.287 -0.063 0.000 1.093 334 K CB 0.033 32.501 32.500 -0.053 0.000 0.873 334 K HN 0.844 nan 8.250 nan 0.000 0.483 335 G N 2.416 111.195 108.800 -0.034 0.000 2.179 335 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 335 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 335 G C 0.423 175.305 174.900 -0.030 0.000 0.977 335 G CA 0.035 45.121 45.100 -0.023 0.000 0.641 335 G HN 0.959 nan 8.290 nan 0.000 0.533 336 G N -1.190 107.582 108.800 -0.047 0.000 2.563 336 G HA2 0.607 4.567 3.960 -0.000 0.000 0.283 336 G HA3 0.607 4.567 3.960 -0.000 0.000 0.283 336 G C -0.240 174.631 174.900 -0.048 0.000 1.309 336 G CA 0.624 45.693 45.100 -0.052 0.000 1.022 336 G HN 0.741 nan 8.290 nan 0.000 0.501 337 T N 0.032 114.558 114.554 -0.046 0.000 2.881 337 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 337 T C -0.686 173.989 174.700 -0.041 0.000 1.000 337 T CA -0.082 61.997 62.100 -0.035 0.000 0.978 337 T CB 1.441 70.300 68.868 -0.014 0.000 0.997 337 T HN 0.300 nan 8.240 nan 0.000 0.443 338 I N 2.260 122.797 120.570 -0.055 0.000 2.339 338 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 338 I C 0.495 176.617 176.117 0.008 0.000 0.994 338 I CA -0.199 61.065 61.300 -0.059 0.000 1.191 338 I CB 1.807 39.689 38.000 -0.198 0.000 1.343 338 I HN 0.465 nan 8.210 nan 0.000 0.458 339 T N 4.654 119.225 114.554 0.030 0.000 2.791 339 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 339 T C -0.520 174.167 174.700 -0.021 0.000 0.999 339 T CA -0.320 61.789 62.100 0.015 0.000 0.952 339 T CB 0.552 69.434 68.868 0.023 0.000 0.938 339 T HN 0.664 nan 8.240 nan 0.000 0.444 340 T N 2.056 116.622 114.554 0.019 0.000 2.863 340 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 340 T C 0.827 175.523 174.700 -0.007 0.000 1.009 340 T CA -0.666 61.456 62.100 0.037 0.000 0.989 340 T CB 0.498 69.481 68.868 0.192 0.000 1.004 340 T HN 0.819 nan 8.240 nan 0.000 0.455 341 C N 2.712 122.002 119.300 -0.016 0.000 3.911 341 C HA 0.892 5.352 4.460 -0.000 0.000 0.318 341 C C 0.408 175.428 174.990 0.050 0.000 1.643 341 C CA 0.237 59.259 59.018 0.007 0.000 1.845 341 C CB -1.219 26.492 27.740 -0.047 0.000 2.981 341 C HN 1.077 nan 8.230 nan 0.000 0.656 342 A N 0.400 123.267 122.820 0.077 0.000 2.515 342 A HA 0.769 5.089 4.320 -0.000 0.000 0.292 342 A C -0.911 176.756 177.584 0.139 0.000 1.065 342 A CA 0.077 52.172 52.037 0.098 0.000 0.641 342 A CB 0.223 19.295 19.000 0.120 0.000 1.306 342 A HN 0.612 nan 8.150 nan 0.000 0.441 343 S N 0.617 116.399 115.700 0.137 0.000 2.381 343 S HA 0.347 4.817 4.470 -0.000 0.000 0.193 343 S C 0.720 175.378 174.600 0.098 0.000 1.287 343 S CA 0.212 58.513 58.200 0.169 0.000 1.199 343 S CB 0.761 64.151 63.200 0.316 0.000 1.214 343 S HN 1.261 nan 8.310 nan 0.000 0.444 344 T N -0.945 113.644 114.554 0.058 0.000 2.904 344 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 344 T C 1.834 176.533 174.700 -0.002 0.000 1.059 344 T CA 1.320 63.443 62.100 0.038 0.000 1.137 344 T CB -0.295 68.597 68.868 0.041 0.000 0.879 344 T HN 0.552 nan 8.240 nan 0.000 0.467 345 S N 0.595 116.267 115.700 -0.046 0.000 2.575 345 S HA 0.529 4.999 4.470 -0.000 0.000 0.215 345 S C 0.903 175.424 174.600 -0.131 0.000 0.966 345 S CA -0.048 58.098 58.200 -0.091 0.000 0.911 345 S CB -0.440 62.689 63.200 -0.118 0.000 0.780 345 S HN 1.282 nan 8.310 nan 0.000 0.514 346 G N 0.975 109.714 108.800 -0.102 0.000 2.634 346 G HA2 0.116 4.076 3.960 -0.000 0.000 0.568 346 G HA3 0.116 4.076 3.960 -0.000 0.000 0.568 346 G C -0.360 174.497 174.900 -0.071 0.000 1.495 346 G CA -0.362 44.623 45.100 -0.192 0.000 0.903 346 G HN 0.499 nan 8.290 nan 0.000 0.646 347 Y N 0.203 120.516 120.300 0.021 0.000 2.523 347 Y HA 0.526 5.076 4.550 -0.000 0.000 0.279 347 Y C 1.534 177.477 175.900 0.071 0.000 1.139 347 Y CA -0.414 57.713 58.100 0.044 0.000 1.296 347 Y CB 0.316 38.742 38.460 -0.056 0.000 1.045 347 Y HN 0.284 nan 8.280 nan 0.000 0.538 348 M N 3.517 123.107 119.600 -0.016 0.000 2.557 348 M HA 0.109 4.589 4.480 -0.000 0.000 0.328 348 M C -0.728 175.677 176.300 0.175 0.000 1.423 348 M CA -0.186 55.158 55.300 0.073 0.000 1.418 348 M CB -1.431 31.144 32.600 -0.043 0.000 1.381 348 M HN 0.365 nan 8.290 nan 0.000 0.467 349 H N 1.171 120.221 119.070 -0.035 0.000 2.610 349 H HA 0.260 4.816 4.556 -0.000 0.000 0.336 349 H C -0.174 175.243 175.328 0.148 0.000 1.087 349 H CA -0.217 55.806 56.048 -0.041 0.000 1.405 349 H CB 1.511 31.003 29.762 -0.451 0.000 1.460 349 H HN 0.515 nan 8.280 nan 0.000 0.538 350 E N 3.654 124.102 120.200 0.414 0.000 2.210 350 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 350 E C -1.525 175.357 176.600 0.471 0.000 0.883 350 E CA -0.806 55.831 56.400 0.396 0.000 0.761 350 E CB 1.182 31.132 29.700 0.416 0.000 1.156 350 E HN 0.548 nan 8.360 nan 0.000 0.412 351 Y N 1.000 121.472 120.300 0.287 0.000 2.615 351 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 351 Y C -1.064 174.958 175.900 0.203 0.000 1.089 351 Y CA -1.480 56.749 58.100 0.215 0.000 1.049 351 Y CB 1.102 39.727 38.460 0.275 0.000 1.296 351 Y HN 0.247 nan 8.280 nan 0.000 0.470 352 D N 1.798 122.341 120.400 0.238 0.000 2.347 352 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 352 D C 0.232 176.691 176.300 0.264 0.000 1.149 352 D CA 0.169 54.310 54.000 0.235 0.000 0.850 352 D CB 0.594 41.679 40.800 0.476 0.000 1.061 352 D HN 0.872 nan 8.370 nan 0.000 0.487 353 N N 3.622 122.379 118.700 0.096 0.000 2.381 353 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 353 N C 1.289 176.916 175.510 0.195 0.000 1.025 353 N CA 0.362 53.598 53.050 0.310 0.000 0.888 353 N CB 0.280 38.950 38.487 0.305 0.000 0.965 353 N HN 0.404 nan 8.380 nan 0.000 0.438 354 R N -0.526 119.859 120.500 -0.192 0.000 2.127 354 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 354 R C 1.381 177.244 176.300 -0.729 0.000 1.134 354 R CA 1.322 56.870 56.100 -0.919 0.000 0.975 354 R CB -0.284 29.544 30.300 -0.787 0.000 0.865 354 R HN 0.375 nan 8.270 nan 0.000 0.447 355 Y N -0.057 120.132 120.300 -0.185 0.000 2.516 355 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 355 Y C 2.066 177.901 175.900 -0.108 0.000 1.131 355 Y CA 0.449 58.464 58.100 -0.141 0.000 1.281 355 Y CB 0.057 38.477 38.460 -0.065 0.000 1.013 355 Y HN 0.051 nan 8.280 nan 0.000 0.554 356 L N -0.839 120.459 121.223 0.126 0.000 2.071 356 L HA -0.121 4.219 4.340 -0.000 0.000 0.201 356 L C 2.205 179.165 176.870 0.149 0.000 1.076 356 L CA 1.963 56.895 54.840 0.153 0.000 0.755 356 L CB -1.092 41.157 42.059 0.317 0.000 0.915 356 L HN 0.521 nan 8.230 nan 0.000 0.445 357 W N 0.994 122.346 121.300 0.088 0.000 2.408 357 W HA -0.122 4.538 4.660 -0.000 0.000 0.311 357 W C 2.169 178.702 176.519 0.023 0.000 1.190 357 W CA 1.004 58.380 57.345 0.051 0.000 1.321 357 W CB -1.055 28.435 29.460 0.050 0.000 1.143 357 W HN -0.025 nan 8.180 nan 0.000 0.501 358 M N 0.977 120.234 119.600 -0.571 0.000 2.358 358 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 358 M C 1.548 177.762 176.300 -0.142 0.000 1.064 358 M CA 1.682 56.746 55.300 -0.392 0.000 1.093 358 M CB -0.411 31.815 32.600 -0.623 0.000 1.401 358 M HN -0.001 nan 8.290 nan 0.000 0.440 359 S N -0.067 115.569 115.700 -0.106 0.000 2.557 359 S HA 0.199 4.669 4.470 -0.000 0.000 0.223 359 S C 0.466 175.060 174.600 -0.011 0.000 0.969 359 S CA -0.216 57.954 58.200 -0.050 0.000 0.927 359 S CB 0.223 63.394 63.200 -0.048 0.000 0.806 359 S HN 0.364 nan 8.310 nan 0.000 0.489 360 L N 0.948 122.188 121.223 0.029 0.000 3.717 360 L HA -0.201 4.139 4.340 -0.000 0.000 0.414 360 L C 0.180 177.066 176.870 0.026 0.000 1.228 360 L CA 1.135 56.003 54.840 0.046 0.000 0.918 360 L CB -2.472 39.607 42.059 0.033 0.000 1.865 360 L HN 0.383 nan 8.230 nan 0.000 0.922 361 K N 0.933 121.346 120.400 0.021 0.000 2.090 361 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 361 K C 0.759 177.364 176.600 0.008 0.000 1.004 361 K CA -0.666 55.617 56.287 -0.007 0.000 0.919 361 K CB 1.294 33.770 32.500 -0.040 0.000 1.045 361 K HN 0.349 nan 8.250 nan 0.000 0.471 362 R N 0.559 121.051 120.500 -0.013 0.000 2.744 362 R HA 0.531 4.871 4.340 -0.000 0.000 0.279 362 R C -1.130 175.157 176.300 -0.021 0.000 0.977 362 R CA -0.815 55.284 56.100 -0.003 0.000 0.906 362 R CB 0.810 31.115 30.300 0.010 0.000 1.197 362 R HN 0.422 nan 8.270 nan 0.000 0.463 363 I N 2.989 123.557 120.570 -0.004 0.000 2.378 363 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 363 I C -0.427 175.710 176.117 0.032 0.000 0.992 363 I CA -0.810 60.502 61.300 0.021 0.000 1.154 363 I CB 1.791 39.826 38.000 0.058 0.000 1.315 363 I HN 0.460 nan 8.210 nan 0.000 0.448 364 I N 5.082 125.672 120.570 0.034 0.000 2.436 364 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 364 I C 0.527 176.659 176.117 0.025 0.000 1.010 364 I CA -0.468 60.846 61.300 0.024 0.000 1.098 364 I CB 1.905 39.914 38.000 0.014 0.000 1.266 364 I HN 0.625 nan 8.210 nan 0.000 0.434 365 G N 3.619 112.428 108.800 0.015 0.000 2.339 365 G HA2 0.445 4.405 3.960 -0.000 0.000 0.287 365 G HA3 0.445 4.405 3.960 -0.000 0.000 0.287 365 G C -0.622 174.293 174.900 0.025 0.000 1.163 365 G CA -0.110 44.994 45.100 0.007 0.000 0.872 365 G HN 0.490 nan 8.290 nan 0.000 0.464 366 S N 0.815 116.537 115.700 0.035 0.000 2.599 366 S HA 0.693 5.163 4.470 -0.000 0.000 0.294 366 S C -1.396 173.296 174.600 0.153 0.000 1.094 366 S CA -0.711 57.532 58.200 0.072 0.000 0.931 366 S CB 1.695 64.915 63.200 0.034 0.000 1.093 366 S HN 0.806 nan 8.310 nan 0.000 0.488 367 H N 1.609 120.707 119.070 0.047 0.000 3.099 367 H HA 0.466 5.022 4.556 -0.000 0.000 0.342 367 H C -0.041 175.415 175.328 0.214 0.000 1.054 367 H CA -0.554 55.553 56.048 0.098 0.000 1.328 367 H CB 0.007 29.866 29.762 0.161 0.000 1.876 367 H HN 0.628 nan 8.280 nan 0.000 0.495 368 F N 1.726 121.544 119.950 -0.220 0.000 3.093 368 F HA -0.171 4.356 4.527 -0.000 0.000 0.240 368 F C 0.780 176.570 175.800 -0.016 0.000 1.138 368 F CA 2.381 60.298 58.000 -0.139 0.000 1.408 368 F CB -1.397 37.475 39.000 -0.214 0.000 0.627 368 F HN 0.788 nan 8.300 nan 0.000 0.532 369 A N -0.473 122.495 122.820 0.246 0.000 2.597 369 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 369 A C -1.145 176.492 177.584 0.090 0.000 1.057 369 A CA -0.358 51.765 52.037 0.143 0.000 0.674 369 A CB 0.836 19.914 19.000 0.130 0.000 1.278 369 A HN 1.028 nan 8.150 nan 0.000 0.416 370 N N -0.160 118.582 118.700 0.070 0.000 2.381 370 N HA 0.209 4.949 4.740 -0.000 0.000 0.254 370 N C 0.636 176.150 175.510 0.006 0.000 1.264 370 N CA -0.276 52.801 53.050 0.046 0.000 0.942 370 N CB 0.144 38.669 38.487 0.063 0.000 1.190 370 N HN 0.630 nan 8.380 nan 0.000 0.495 371 Y N -0.056 120.141 120.300 -0.172 0.000 2.193 371 Y HA -0.176 4.374 4.550 0.000 0.000 0.285 371 Y C 2.289 178.137 175.900 -0.088 0.000 1.166 371 Y CA 1.545 59.501 58.100 -0.240 0.000 1.181 371 Y CB -0.312 38.122 38.460 -0.043 0.000 0.976 371 Y HN 0.681 nan 8.280 nan 0.000 0.520 372 R N 0.190 120.696 120.500 0.010 0.000 2.062 372 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 372 R C 2.186 178.516 176.300 0.052 0.000 1.136 372 R CA 1.910 57.991 56.100 -0.031 0.000 0.948 372 R CB -0.180 30.113 30.300 -0.012 0.000 0.845 372 R HN 0.419 nan 8.270 nan 0.000 0.430 373 E N -0.171 120.085 120.200 0.093 0.000 2.110 373 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 373 E C 1.885 178.500 176.600 0.025 0.000 0.988 373 E CA 1.258 57.768 56.400 0.184 0.000 0.804 373 E CB -0.104 29.744 29.700 0.247 0.000 0.745 373 E HN 0.427 nan 8.360 nan 0.000 0.458 374 A N 0.598 123.420 122.820 0.004 0.000 1.898 374 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 374 A C 2.016 179.584 177.584 -0.026 0.000 1.181 374 A CA 1.239 53.256 52.037 -0.032 0.000 0.620 374 A CB -0.719 18.203 19.000 -0.131 0.000 0.819 374 A HN 0.402 nan 8.150 nan 0.000 0.442 375 Y N 0.789 121.024 120.300 -0.108 0.000 2.145 375 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 375 Y C 2.309 178.109 175.900 -0.166 0.000 1.145 375 Y CA 2.321 60.351 58.100 -0.117 0.000 1.148 375 Y CB -0.238 38.096 38.460 -0.210 0.000 0.981 375 Y HN 0.461 nan 8.280 nan 0.000 0.507 376 E N 0.010 120.143 120.200 -0.111 0.000 2.085 376 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 376 E C 2.359 178.611 176.600 -0.581 0.000 0.994 376 E CA 0.994 57.213 56.400 -0.302 0.000 0.801 376 E CB -0.357 29.191 29.700 -0.253 0.000 0.743 376 E HN 0.599 nan 8.360 nan 0.000 0.453 377 A N 1.700 124.083 122.820 -0.728 0.000 1.865 377 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 377 A C 1.995 179.432 177.584 -0.245 0.000 1.191 377 A CA 1.985 53.727 52.037 -0.492 0.000 0.623 377 A CB -0.816 18.017 19.000 -0.278 0.000 0.826 377 A HN 0.216 nan 8.150 nan 0.000 0.444 378 N N -0.419 118.133 118.700 -0.247 0.000 2.205 378 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 378 N C 1.851 177.196 175.510 -0.274 0.000 1.015 378 N CA 1.762 54.679 53.050 -0.221 0.000 0.862 378 N CB -0.312 38.057 38.487 -0.197 0.000 0.986 378 N HN 0.554 nan 8.380 nan 0.000 0.429 379 R N 0.141 120.401 120.500 -0.399 0.000 2.073 379 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 379 R C 1.998 178.184 176.300 -0.190 0.000 1.134 379 R CA 1.209 57.100 56.100 -0.347 0.000 0.952 379 R CB -0.369 29.703 30.300 -0.380 0.000 0.850 379 R HN 0.278 nan 8.270 nan 0.000 0.433 380 L N 0.530 121.657 121.223 -0.160 0.000 2.187 380 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 380 L C 2.289 179.079 176.870 -0.133 0.000 1.100 380 L CA 1.017 55.802 54.840 -0.092 0.000 0.765 380 L CB -0.258 41.817 42.059 0.026 0.000 0.904 380 L HN 0.320 nan 8.230 nan 0.000 0.437 381 I N -0.426 120.065 120.570 -0.132 0.000 2.233 381 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 381 I C 2.761 178.863 176.117 -0.025 0.000 1.093 381 I CA 1.027 62.259 61.300 -0.112 0.000 1.380 381 I CB -0.400 37.546 38.000 -0.090 0.000 1.067 381 I HN 0.149 nan 8.210 nan 0.000 0.413 382 A N 0.559 123.359 122.820 -0.034 0.000 1.978 382 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 382 A C 2.132 179.672 177.584 -0.074 0.000 1.170 382 A CA 1.444 53.490 52.037 0.015 0.000 0.636 382 A CB -0.314 18.658 19.000 -0.046 0.000 0.810 382 A HN 0.226 nan 8.150 nan 0.000 0.448 383 K N -1.208 119.124 120.400 -0.115 0.000 2.486 383 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 383 K C 1.106 177.577 176.600 -0.215 0.000 1.033 383 K CA 0.747 56.954 56.287 -0.133 0.000 1.004 383 K CB -0.372 32.073 32.500 -0.092 0.000 0.798 383 K HN 0.825 nan 8.250 nan 0.000 0.495 384 G N 2.175 110.789 108.800 -0.309 0.000 2.182 384 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 384 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 384 G C 0.776 175.337 174.900 -0.565 0.000 1.042 384 G CA 0.468 45.229 45.100 -0.566 0.000 0.775 384 G HN 0.245 nan 8.290 nan 0.000 0.501 385 K N -1.072 119.085 120.400 -0.406 0.000 2.262 385 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 385 K C 1.077 177.402 176.600 -0.458 0.000 1.058 385 K CA 0.506 56.610 56.287 -0.306 0.000 0.974 385 K CB 0.514 32.936 32.500 -0.129 0.000 0.910 385 K HN 0.400 nan 8.250 nan 0.000 0.484 386 I N 1.692 121.968 120.570 -0.490 0.000 2.562 386 I HA 0.242 4.412 4.170 -0.000 0.000 0.301 386 I C -0.036 175.762 176.117 -0.532 0.000 1.003 386 I CA -0.588 60.421 61.300 -0.485 0.000 1.127 386 I CB 1.438 39.183 38.000 -0.424 0.000 1.304 386 I HN 0.077 nan 8.210 nan 0.000 0.446 387 H N 4.254 123.300 119.070 -0.041 0.000 2.622 387 H HA 0.413 4.969 4.556 -0.000 0.000 0.363 387 H C -2.418 172.947 175.328 0.061 0.000 1.151 387 H CA -1.679 54.370 56.048 0.003 0.000 1.184 387 H CB 2.230 31.997 29.762 0.009 0.000 1.643 387 H HN 0.261 nan 8.280 nan 0.000 0.531 388 P HA 0.010 nan 4.420 nan 0.000 0.271 388 P C 0.378 177.708 177.300 0.049 0.000 1.218 388 P CA -0.272 62.918 63.100 0.149 0.000 0.780 388 P CB 0.738 32.478 31.700 0.066 0.000 0.901 389 T N -0.566 113.946 114.554 -0.069 0.000 3.255 389 T HA 0.294 4.644 4.350 -0.000 0.000 0.243 389 T C 0.230 174.832 174.700 -0.164 0.000 1.057 389 T CA -0.691 61.200 62.100 -0.349 0.000 1.121 389 T CB -0.759 67.418 68.868 -1.151 0.000 1.104 389 T HN 0.138 nan 8.240 nan 0.000 0.571 390 L N 1.626 122.843 121.223 -0.010 0.000 2.416 390 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 390 L C 1.228 178.128 176.870 0.049 0.000 1.161 390 L CA 0.507 55.355 54.840 0.012 0.000 0.845 390 L CB 1.425 43.496 42.059 0.020 0.000 1.119 390 L HN 0.393 nan 8.230 nan 0.000 0.464 391 S N 3.555 119.269 115.700 0.025 0.000 2.641 391 S HA 0.297 4.767 4.470 -0.000 0.000 0.239 391 S C 0.309 174.858 174.600 -0.086 0.000 1.081 391 S CA 0.079 58.298 58.200 0.031 0.000 0.904 391 S CB 0.126 63.370 63.200 0.075 0.000 0.803 391 S HN 0.693 nan 8.310 nan 0.000 0.510 392 K N 0.695 121.011 120.400 -0.140 0.000 2.542 392 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 392 K C -1.885 174.639 176.600 -0.127 0.000 0.932 392 K CA -0.396 55.765 56.287 -0.211 0.000 0.820 392 K CB 1.952 34.198 32.500 -0.423 0.000 1.345 392 K HN 0.108 nan 8.250 nan 0.000 0.432 393 T N 2.831 117.283 114.554 -0.169 0.000 2.792 393 T HA 0.422 4.772 4.350 -0.000 0.000 0.280 393 T C -1.227 173.362 174.700 -0.185 0.000 0.990 393 T CA -0.426 61.627 62.100 -0.079 0.000 0.960 393 T CB 0.287 69.139 68.868 -0.026 0.000 0.939 393 T HN 0.306 nan 8.240 nan 0.000 0.439 394 Y N 1.280 121.573 120.300 -0.011 0.000 2.496 394 Y HA 0.534 5.084 4.550 -0.000 0.000 0.331 394 Y C 1.229 177.133 175.900 0.006 0.000 1.140 394 Y CA -0.921 57.178 58.100 -0.002 0.000 1.166 394 Y CB 1.211 39.670 38.460 -0.001 0.000 1.249 394 Y HN 0.705 nan 8.280 nan 0.000 0.479 395 S N 1.401 117.200 115.700 0.166 0.000 2.624 395 S HA 0.147 4.617 4.470 -0.000 0.000 0.263 395 S C 1.077 175.735 174.600 0.096 0.000 1.287 395 S CA -0.718 57.544 58.200 0.102 0.000 0.990 395 S CB 0.557 63.800 63.200 0.072 0.000 0.950 395 S HN 0.849 nan 8.310 nan 0.000 0.561 396 L N 1.029 122.290 121.223 0.064 0.000 2.013 396 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 396 L C 2.519 179.412 176.870 0.038 0.000 1.073 396 L CA 2.389 57.258 54.840 0.048 0.000 0.753 396 L CB -0.813 41.273 42.059 0.045 0.000 0.890 396 L HN 0.969 nan 8.230 nan 0.000 0.432 397 E N -0.893 119.331 120.200 0.040 0.000 2.512 397 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 397 E C 0.737 177.354 176.600 0.027 0.000 1.083 397 E CA 0.304 56.721 56.400 0.029 0.000 0.873 397 E CB -0.008 29.709 29.700 0.028 0.000 0.897 397 E HN 0.567 nan 8.360 nan 0.000 0.514 398 E N 0.366 120.594 120.200 0.046 0.000 2.624 398 E HA 0.080 4.430 4.350 -0.000 0.000 0.210 398 E C 0.517 177.086 176.600 -0.051 0.000 0.997 398 E CA -0.081 56.347 56.400 0.047 0.000 0.999 398 E CB 0.697 30.511 29.700 0.189 0.000 1.040 398 E HN 0.158 nan 8.360 nan 0.000 0.469 399 T N -0.288 114.235 114.554 -0.052 0.000 2.833 399 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 399 T C 1.853 176.462 174.700 -0.151 0.000 1.054 399 T CA 1.201 63.239 62.100 -0.103 0.000 1.135 399 T CB -0.161 68.673 68.868 -0.056 0.000 0.869 399 T HN 0.373 nan 8.240 nan 0.000 0.466 400 G N 1.193 109.923 108.800 -0.117 0.000 2.491 400 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 400 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 400 G C 1.546 176.376 174.900 -0.118 0.000 1.180 400 G CA 1.204 46.239 45.100 -0.108 0.000 0.774 400 G HN 0.411 nan 8.290 nan 0.000 0.562 401 Q N 0.856 120.555 119.800 -0.168 0.000 2.061 401 Q HA 0.049 4.389 4.340 -0.000 0.000 0.204 401 Q C 2.714 178.452 176.000 -0.437 0.000 0.984 401 Q CA 2.108 57.785 55.803 -0.211 0.000 0.846 401 Q CB -0.824 27.822 28.738 -0.153 0.000 0.902 401 Q HN 0.389 nan 8.270 nan 0.000 0.421 402 A N 0.290 122.636 122.820 -0.790 0.000 1.883 402 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 402 A C 2.307 179.701 177.584 -0.317 0.000 1.186 402 A CA 2.248 53.760 52.037 -0.874 0.000 0.624 402 A CB -1.284 17.359 19.000 -0.596 0.000 0.822 402 A HN 0.536 nan 8.150 nan 0.000 0.444 403 A N -1.710 120.990 122.820 -0.200 0.000 1.902 403 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 403 A C 2.147 179.708 177.584 -0.040 0.000 1.181 403 A CA 1.666 53.633 52.037 -0.116 0.000 0.623 403 A CB -0.855 18.071 19.000 -0.124 0.000 0.818 403 A HN 0.744 nan 8.150 nan 0.000 0.443 404 Y N 0.842 121.073 120.300 -0.116 0.000 2.165 404 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 404 Y C 2.219 178.125 175.900 0.009 0.000 1.155 404 Y CA 2.079 60.163 58.100 -0.026 0.000 1.164 404 Y CB -0.142 38.295 38.460 -0.039 0.000 0.978 404 Y HN 0.456 nan 8.280 nan 0.000 0.513 405 D N -0.384 120.083 120.400 0.111 0.000 2.106 405 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 405 D C 2.143 178.473 176.300 0.051 0.000 0.997 405 D CA 2.099 56.177 54.000 0.130 0.000 0.834 405 D CB -0.196 40.714 40.800 0.184 0.000 0.956 405 D HN 0.300 nan 8.370 nan 0.000 0.448 406 V N 0.358 120.282 119.914 0.017 0.000 2.358 406 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 406 V C 2.489 178.588 176.094 0.008 0.000 1.047 406 V CA 1.937 64.246 62.300 0.014 0.000 1.035 406 V CB -0.885 30.913 31.823 -0.042 0.000 0.658 406 V HN 0.321 nan 8.190 nan 0.000 0.452 407 H N 1.171 120.132 119.070 -0.183 0.000 2.319 407 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 407 H C 2.069 177.219 175.328 -0.298 0.000 1.097 407 H CA 1.717 57.597 56.048 -0.281 0.000 1.285 407 H CB 0.007 29.561 29.762 -0.347 0.000 1.368 407 H HN 0.114 nan 8.280 nan 0.000 0.495 408 R N 0.566 120.798 120.500 -0.447 0.000 2.335 408 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 408 R C 0.239 176.406 176.300 -0.220 0.000 0.940 408 R CA 0.496 56.328 56.100 -0.448 0.000 1.086 408 R CB -1.107 28.872 30.300 -0.534 0.000 1.073 408 R HN 0.469 nan 8.270 nan 0.000 0.504 409 N N 0.281 118.909 118.700 -0.120 0.000 2.721 409 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 409 N C 0.479 175.980 175.510 -0.015 0.000 1.072 409 N CA 0.238 53.279 53.050 -0.015 0.000 0.710 409 N CB -1.029 37.447 38.487 -0.019 0.000 0.993 409 N HN 0.249 nan 8.380 nan 0.000 0.547 410 L N -1.589 119.623 121.223 -0.018 0.000 2.275 410 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 410 L C 0.337 177.012 176.870 -0.326 0.000 1.119 410 L CA 1.137 55.903 54.840 -0.124 0.000 0.790 410 L CB -0.201 41.823 42.059 -0.059 0.000 0.919 410 L HN 0.370 nan 8.230 nan 0.000 0.443 411 H N -2.532 116.577 119.070 0.065 0.000 2.768 411 H HA 0.245 4.801 4.556 -0.000 0.000 0.371 411 H C 0.192 175.577 175.328 0.096 0.000 1.151 411 H CA -0.670 55.428 56.048 0.084 0.000 1.165 411 H CB 1.409 31.227 29.762 0.093 0.000 1.722 411 H HN -0.202 nan 8.280 nan 0.000 0.543 412 Q N 1.492 121.440 119.800 0.246 0.000 2.062 412 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 412 Q C 1.207 177.333 176.000 0.209 0.000 0.967 412 Q CA 0.997 56.947 55.803 0.244 0.000 0.832 412 Q CB -0.143 28.776 28.738 0.301 0.000 0.899 412 Q HN 0.829 nan 8.270 nan 0.000 0.442 413 G N 1.528 110.505 108.800 0.295 0.000 2.653 413 G HA2 0.115 4.075 3.960 -0.000 0.000 0.265 413 G HA3 0.115 4.075 3.960 -0.000 0.000 0.265 413 G C -0.014 174.886 174.900 0.000 0.000 1.237 413 G CA -0.482 44.647 45.100 0.048 0.000 0.946 413 G HN -0.052 nan 8.290 nan 0.000 0.522 414 K N -0.813 119.546 120.400 -0.067 0.000 2.295 414 K HA 0.225 4.545 4.320 -0.000 0.000 0.270 414 K C -0.279 176.311 176.600 -0.017 0.000 1.011 414 K CA -0.223 56.039 56.287 -0.041 0.000 0.953 414 K CB 1.638 34.124 32.500 -0.023 0.000 0.956 414 K HN 0.093 nan 8.250 nan 0.000 0.477 415 V N 2.402 122.310 119.914 -0.010 0.000 2.328 415 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 415 V C 0.710 176.836 176.094 0.054 0.000 1.021 415 V CA -0.720 61.600 62.300 0.034 0.000 0.838 415 V CB 1.180 33.040 31.823 0.061 0.000 0.999 415 V HN 0.835 nan 8.190 nan 0.000 0.447 416 G N 3.717 112.561 108.800 0.073 0.000 2.425 416 G HA2 0.592 4.552 3.960 -0.000 0.000 0.302 416 G HA3 0.592 4.552 3.960 -0.000 0.000 0.302 416 G C -0.972 173.999 174.900 0.119 0.000 1.159 416 G CA -0.391 44.754 45.100 0.076 0.000 0.865 416 G HN 0.542 nan 8.290 nan 0.000 0.515 417 V N 2.031 122.000 119.914 0.092 0.000 2.525 417 V HA 0.301 4.421 4.120 -0.000 0.000 0.299 417 V C 0.029 176.169 176.094 0.077 0.000 1.034 417 V CA -0.615 61.743 62.300 0.096 0.000 0.863 417 V CB 1.545 33.406 31.823 0.063 0.000 0.999 417 V HN 0.622 nan 8.190 nan 0.000 0.423 418 L N 3.761 125.029 121.223 0.075 0.000 2.367 418 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 418 L C 0.703 177.594 176.870 0.036 0.000 1.129 418 L CA -0.073 54.799 54.840 0.054 0.000 0.839 418 L CB 0.703 42.793 42.059 0.051 0.000 1.133 418 L HN 0.801 nan 8.230 nan 0.000 0.453 419 C N 2.212 121.517 119.300 0.009 0.000 3.370 419 C HA 0.113 4.573 4.460 -0.000 0.000 0.266 419 C C 2.154 177.134 174.990 -0.017 0.000 1.700 419 C CA -0.270 58.752 59.018 0.006 0.000 1.602 419 C CB -0.231 27.514 27.740 0.008 0.000 1.778 419 C HN 0.801 nan 8.230 nan 0.000 0.728 420 L N 1.166 122.344 121.223 -0.074 0.000 2.307 420 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 420 L C 1.406 178.215 176.870 -0.101 0.000 1.099 420 L CA 0.212 54.998 54.840 -0.090 0.000 0.816 420 L CB -0.529 41.447 42.059 -0.138 0.000 0.952 420 L HN 0.320 nan 8.230 nan 0.000 0.455 421 A N 0.905 123.641 122.820 -0.140 0.000 2.545 421 A HA 0.120 4.440 4.320 -0.000 0.000 0.253 421 A C -1.601 175.978 177.584 -0.009 0.000 1.074 421 A CA -0.808 51.175 52.037 -0.090 0.000 0.760 421 A CB -0.173 18.795 19.000 -0.053 0.000 1.005 421 A HN 0.073 nan 8.150 nan 0.000 0.506 422 P HA 0.014 nan 4.420 nan 0.000 0.229 422 P C 0.126 177.446 177.300 0.033 0.000 1.160 422 P CA 1.277 64.390 63.100 0.022 0.000 0.777 422 P CB 0.231 31.946 31.700 0.024 0.000 0.814 423 E N -2.233 117.997 120.200 0.049 0.000 2.447 423 E HA 0.346 4.696 4.350 -0.000 0.000 0.279 423 E C -1.076 175.568 176.600 0.073 0.000 1.053 423 E CA -1.018 55.412 56.400 0.051 0.000 0.840 423 E CB 0.762 30.489 29.700 0.044 0.000 1.409 423 E HN -0.139 nan 8.360 nan 0.000 0.461 424 E N -0.650 119.584 120.200 0.058 0.000 2.369 424 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 424 E C 0.533 177.176 176.600 0.071 0.000 1.172 424 E CA 0.308 56.748 56.400 0.066 0.000 0.932 424 E CB 0.683 30.402 29.700 0.032 0.000 1.040 424 E HN 0.863 nan 8.360 nan 0.000 0.454 425 G N 0.075 108.914 108.800 0.065 0.000 2.199 425 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 425 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 425 G C 0.189 175.116 174.900 0.045 0.000 0.982 425 G CA 0.113 45.238 45.100 0.042 0.000 0.632 425 G HN 0.277 nan 8.290 nan 0.000 0.529 426 L N -0.279 121.015 121.223 0.119 0.000 2.439 426 L HA 0.575 4.915 4.340 -0.000 0.000 0.259 426 L C 1.787 178.618 176.870 -0.064 0.000 1.129 426 L CA 0.546 55.478 54.840 0.153 0.000 0.803 426 L CB 1.082 43.341 42.059 0.333 0.000 1.161 426 L HN 1.045 nan 8.230 nan 0.000 0.462 427 G N 1.002 109.705 108.800 -0.162 0.000 2.157 427 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 427 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 427 G C -0.154 174.398 174.900 -0.581 0.000 0.982 427 G CA -0.246 44.392 45.100 -0.770 0.000 0.650 427 G HN 0.328 nan 8.290 nan 0.000 0.527 428 V N 0.808 120.551 119.914 -0.285 0.000 2.488 428 V HA 0.402 4.522 4.120 -0.000 0.000 0.277 428 V C 1.527 177.555 176.094 -0.109 0.000 1.046 428 V CA 0.311 62.501 62.300 -0.184 0.000 0.986 428 V CB 1.325 33.087 31.823 -0.101 0.000 0.989 428 V HN 0.405 nan 8.190 nan 0.000 0.475 429 R N 1.643 122.090 120.500 -0.089 0.000 2.279 429 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 429 R C 0.136 176.435 176.300 -0.003 0.000 0.905 429 R CA 0.006 56.085 56.100 -0.035 0.000 1.044 429 R CB 0.474 30.755 30.300 -0.032 0.000 1.056 429 R HN 0.653 nan 8.270 nan 0.000 0.535 430 D N 0.373 120.781 120.400 0.014 0.000 2.477 430 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 430 D C 0.360 176.689 176.300 0.049 0.000 1.102 430 D CA -0.152 53.870 54.000 0.037 0.000 0.901 430 D CB 1.497 42.331 40.800 0.057 0.000 1.026 430 D HN 0.097 nan 8.370 nan 0.000 0.515 431 A N 3.354 126.191 122.820 0.028 0.000 1.929 431 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 431 A C 1.911 179.513 177.584 0.030 0.000 1.176 431 A CA 1.200 53.254 52.037 0.027 0.000 0.628 431 A CB -0.188 18.821 19.000 0.015 0.000 0.816 431 A HN 0.521 nan 8.150 nan 0.000 0.444 432 E N -0.407 119.806 120.200 0.022 0.000 2.070 432 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 432 E C 1.969 178.579 176.600 0.017 0.000 1.004 432 E CA 1.905 58.312 56.400 0.012 0.000 0.805 432 E CB -0.255 29.448 29.700 0.005 0.000 0.744 432 E HN 0.592 nan 8.360 nan 0.000 0.451 433 M N -0.551 119.069 119.600 0.034 0.000 2.288 433 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 433 M C 2.356 178.738 176.300 0.136 0.000 1.072 433 M CA 1.011 56.338 55.300 0.046 0.000 1.132 433 M CB 0.024 32.604 32.600 -0.033 0.000 1.386 433 M HN 0.019 nan 8.290 nan 0.000 0.432 434 R N 0.259 120.857 120.500 0.163 0.000 2.081 434 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 434 R C 1.956 178.323 176.300 0.111 0.000 1.131 434 R CA 1.742 57.957 56.100 0.191 0.000 0.960 434 R CB -0.350 30.021 30.300 0.118 0.000 0.856 434 R HN 0.407 nan 8.270 nan 0.000 0.436 435 A N 0.409 123.261 122.820 0.053 0.000 2.019 435 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 435 A C 2.018 179.589 177.584 -0.021 0.000 1.164 435 A CA 1.421 53.466 52.037 0.013 0.000 0.644 435 A CB -0.461 18.539 19.000 0.000 0.000 0.805 435 A HN 0.566 nan 8.150 nan 0.000 0.449 436 Q N -1.790 117.983 119.800 -0.044 0.000 2.311 436 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 436 Q C 0.785 176.585 176.000 -0.332 0.000 0.954 436 Q CA 1.184 56.875 55.803 -0.186 0.000 0.885 436 Q CB 0.058 28.656 28.738 -0.234 0.000 0.963 436 Q HN 0.899 nan 8.270 nan 0.000 0.471 437 H N -1.636 117.446 119.070 0.020 0.000 3.058 437 H HA 0.103 4.659 4.556 -0.000 0.000 0.266 437 H C 1.088 176.379 175.328 -0.062 0.000 1.135 437 H CA -0.251 55.794 56.048 -0.004 0.000 1.174 437 H CB 0.745 30.580 29.762 0.121 0.000 1.581 437 H HN 0.124 nan 8.280 nan 0.000 0.553 438 I N 1.391 121.996 120.570 0.059 0.000 2.185 438 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 438 I C 2.133 178.238 176.117 -0.021 0.000 1.088 438 I CA 1.662 62.976 61.300 0.023 0.000 1.347 438 I CB -0.048 37.960 38.000 0.014 0.000 1.041 438 I HN 0.283 nan 8.210 nan 0.000 0.415 439 D N 0.251 120.626 120.400 -0.041 0.000 2.092 439 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 439 D C 2.157 178.407 176.300 -0.083 0.000 0.994 439 D CA 1.796 55.764 54.000 -0.055 0.000 0.828 439 D CB -0.235 40.532 40.800 -0.055 0.000 0.963 439 D HN 0.439 nan 8.370 nan 0.000 0.450 440 A N 0.156 122.883 122.820 -0.156 0.000 1.898 440 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 440 A C 2.599 180.059 177.584 -0.207 0.000 1.181 440 A CA 1.218 53.095 52.037 -0.266 0.000 0.620 440 A CB -0.792 17.827 19.000 -0.635 0.000 0.819 440 A HN 0.372 nan 8.150 nan 0.000 0.442 441 I N 0.001 120.468 120.570 -0.172 0.000 2.208 441 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 441 I C 1.438 177.569 176.117 0.023 0.000 1.097 441 I CA 1.577 62.865 61.300 -0.019 0.000 1.363 441 I CB -0.389 37.626 38.000 0.025 0.000 1.051 441 I HN 0.391 nan 8.210 nan 0.000 0.413 442 N N 0.194 118.897 118.700 0.004 0.000 2.313 442 N HA 0.079 4.819 4.740 -0.000 0.000 0.207 442 N C 1.396 176.920 175.510 0.023 0.000 1.141 442 N CA -0.236 52.826 53.050 0.019 0.000 0.830 442 N CB 0.211 38.698 38.487 0.000 0.000 1.008 442 N HN 0.232 nan 8.380 nan 0.000 0.481 443 R N -0.171 120.353 120.500 0.040 0.000 2.120 443 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 443 R C 0.532 176.777 176.300 -0.092 0.000 1.123 443 R CA 1.155 57.242 56.100 -0.021 0.000 0.975 443 R CB -0.053 30.249 30.300 0.003 0.000 0.866 443 R HN 0.248 nan 8.270 nan 0.000 0.446 444 F N 0.408 120.337 119.950 -0.035 0.000 2.664 444 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 444 F C 0.423 176.220 175.800 -0.005 0.000 1.092 444 F CA -0.342 57.645 58.000 -0.023 0.000 1.305 444 F CB 0.288 39.265 39.000 -0.039 0.000 1.054 444 F HN -0.317 nan 8.300 nan 0.000 0.565 445 R N 1.752 122.316 120.500 0.108 0.000 2.502 445 R HA -0.064 4.276 4.340 -0.000 0.000 0.292 445 R C 0.652 176.990 176.300 0.062 0.000 0.998 445 R CA 0.496 56.634 56.100 0.063 0.000 1.056 445 R CB -0.153 30.163 30.300 0.026 0.000 0.939 445 R HN 0.300 nan 8.270 nan 0.000 0.411 446 N N -1.265 117.480 118.700 0.074 0.000 2.857 446 N HA -0.189 4.551 4.740 -0.000 0.000 0.242 446 N C 0.216 175.864 175.510 0.230 0.000 0.983 446 N CA 1.549 54.681 53.050 0.135 0.000 0.934 446 N CB -1.414 37.119 38.487 0.077 0.000 1.115 446 N HN 0.449 nan 8.380 nan 0.000 0.593 447 V N 0.000 120.033 119.914 0.199 0.000 2.409 447 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 447 V CA 0.000 62.383 62.300 0.139 0.000 1.235 447 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556