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 1igw_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTRTQQIEEL QKEWTQPRWE GITRPYSAED VVKLRGSVNP ECTLAQLGAA DATA SEQUENCE KMWRLLHGES KKGYINSLGA LTGGQALQQA KAGIEAVYLS GWQVAADANL DATA SEQUENCE AASMYPDQSL YPANSVPAVV ERINNTFRRA DQIQWSAGIE PGDPRYVDYF DATA SEQUENCE LPIVADAEAG FGGVLNAFEL MKAMIEAGAA AVHFEDQLAS VKKCGHMGGK DATA SEQUENCE VLVPTQEAIQ KLVAARLCAD VTGVPTLLVA RTDADAADLI TSDCDPYDSE DATA SEQUENCE FITGERTSEG FFRTHAGIEQ AISRGLAYAP YADLVWCETS TPDLELARRF DATA SEQUENCE AQAIHAKYPG KLLAYNCSPS FNWQKNLDDK TIASFQQQLS DMGYKFQFIT DATA SEQUENCE LAGIHSMWFN MFDLANAYAQ GEGMKHYVEK VQQPEFAAAK DGYTFVSHQQ DATA SEQUENCE EVGTGYFDKV TTIIQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.018 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 T N -0.228 114.315 114.554 -0.019 0.000 2.860 3 T HA 0.146 4.493 4.350 -0.005 0.000 0.299 3 T C 1.230 175.916 174.700 -0.023 0.000 1.045 3 T CA -0.263 61.826 62.100 -0.019 0.000 1.071 3 T CB 1.388 70.246 68.868 -0.018 0.000 0.985 3 T HN 0.764 nan 8.240 nan 0.000 0.537 4 R N 0.474 120.961 120.500 -0.021 0.000 2.082 4 R HA -0.157 4.180 4.340 -0.005 0.000 0.234 4 R C 2.668 178.948 176.300 -0.033 0.000 1.136 4 R CA 2.433 58.518 56.100 -0.025 0.000 0.935 4 R CB -1.302 28.987 30.300 -0.019 0.000 0.842 4 R HN 0.970 nan 8.270 nan 0.000 0.430 5 T N -1.070 113.466 114.554 -0.029 0.000 2.737 5 T HA -0.228 4.119 4.350 -0.005 0.000 0.269 5 T C 1.869 176.543 174.700 -0.043 0.000 1.040 5 T CA 1.834 63.914 62.100 -0.034 0.000 1.142 5 T CB -0.283 68.569 68.868 -0.026 0.000 0.861 5 T HN 0.470 nan 8.240 nan 0.000 0.456 6 Q N 0.492 120.269 119.800 -0.039 0.000 2.124 6 Q HA -0.101 4.236 4.340 -0.005 0.000 0.202 6 Q C 2.752 178.716 176.000 -0.059 0.000 0.977 6 Q CA 1.734 57.511 55.803 -0.044 0.000 0.850 6 Q CB -0.201 28.517 28.738 -0.034 0.000 0.901 6 Q HN 0.709 nan 8.270 nan 0.000 0.429 7 Q N 0.090 119.855 119.800 -0.058 0.000 2.119 7 Q HA -0.114 4.223 4.340 -0.005 0.000 0.201 7 Q C 2.047 177.980 176.000 -0.112 0.000 0.972 7 Q CA 0.935 56.694 55.803 -0.074 0.000 0.847 7 Q CB 0.013 28.717 28.738 -0.056 0.000 0.903 7 Q HN 0.432 nan 8.270 nan 0.000 0.433 8 I N 0.816 121.325 120.570 -0.100 0.000 2.179 8 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 8 I C 2.000 178.018 176.117 -0.165 0.000 1.088 8 I CA 1.315 62.537 61.300 -0.131 0.000 1.357 8 I CB -0.273 37.676 38.000 -0.085 0.000 1.051 8 I HN 0.230 nan 8.210 nan 0.000 0.409 9 E N 0.748 120.877 120.200 -0.119 0.000 2.077 9 E HA -0.233 4.114 4.350 -0.005 0.000 0.193 9 E C 2.064 178.579 176.600 -0.142 0.000 0.989 9 E CA 1.186 57.517 56.400 -0.114 0.000 0.800 9 E CB -0.110 29.546 29.700 -0.073 0.000 0.746 9 E HN 0.534 nan 8.360 nan 0.000 0.452 10 E N 0.699 120.817 120.200 -0.137 0.000 2.110 10 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 10 E C 2.197 178.660 176.600 -0.227 0.000 0.988 10 E CA 0.570 56.887 56.400 -0.139 0.000 0.804 10 E CB 0.002 29.641 29.700 -0.100 0.000 0.745 10 E HN 0.242 nan 8.360 nan 0.000 0.458 11 L N 0.707 121.722 121.223 -0.346 0.000 2.027 11 L HA -0.220 4.117 4.340 -0.005 0.000 0.206 11 L C 2.566 178.913 176.870 -0.873 0.000 1.074 11 L CA 1.238 55.680 54.840 -0.663 0.000 0.745 11 L CB -0.242 41.327 42.059 -0.816 0.000 0.898 11 L HN 0.159 nan 8.230 nan 0.000 0.433 12 Q N -0.093 119.342 119.800 -0.608 0.000 2.112 12 Q HA -0.290 4.047 4.340 -0.005 0.000 0.206 12 Q C 2.145 178.021 176.000 -0.205 0.000 0.987 12 Q CA 1.964 57.536 55.803 -0.385 0.000 0.858 12 Q CB -0.015 28.605 28.738 -0.198 0.000 0.905 12 Q HN 0.441 nan 8.270 nan 0.000 0.420 13 K N 0.252 120.549 120.400 -0.171 0.000 2.103 13 K HA -0.148 4.169 4.320 -0.005 0.000 0.204 13 K C 1.958 178.543 176.600 -0.025 0.000 1.052 13 K CA 1.055 57.300 56.287 -0.069 0.000 0.945 13 K CB -0.027 32.436 32.500 -0.060 0.000 0.722 13 K HN 0.206 nan 8.250 nan 0.000 0.443 14 E N 0.004 120.148 120.200 -0.093 0.000 2.150 14 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 14 E C 1.008 177.770 176.600 0.271 0.000 0.985 14 E CA 0.782 57.213 56.400 0.052 0.000 0.814 14 E CB 0.116 29.826 29.700 0.016 0.000 0.752 14 E HN 0.374 nan 8.360 nan 0.000 0.466 15 W N 0.881 122.184 121.300 0.004 0.000 2.961 15 W HA -0.007 4.652 4.660 -0.001 0.000 0.240 15 W C 2.000 178.568 176.519 0.083 0.000 1.305 15 W CA 1.309 58.633 57.345 -0.034 0.000 1.465 15 W CB -0.746 28.608 29.460 -0.178 0.000 1.135 15 W HN 0.192 nan 8.180 nan 0.000 0.688 16 T N -3.124 111.588 114.554 0.265 0.000 3.060 16 T HA 0.067 4.414 4.350 -0.005 0.000 0.249 16 T C 0.856 175.654 174.700 0.164 0.000 1.079 16 T CA 0.054 62.261 62.100 0.179 0.000 1.013 16 T CB 0.222 69.156 68.868 0.108 0.000 0.975 16 T HN -0.184 nan 8.240 nan 0.000 0.518 17 Q N 1.758 121.680 119.800 0.203 0.000 2.454 17 Q HA 0.198 4.535 4.340 -0.005 0.000 0.247 17 Q C -1.668 174.387 176.000 0.093 0.000 1.028 17 Q CA -1.715 54.167 55.803 0.131 0.000 0.910 17 Q CB 0.774 29.588 28.738 0.125 0.000 1.276 17 Q HN 0.145 nan 8.270 nan 0.000 0.489 18 P HA -0.142 nan 4.420 nan 0.000 0.219 18 P C 1.031 178.282 177.300 -0.082 0.000 1.146 18 P CA 1.131 64.238 63.100 0.013 0.000 0.808 18 P CB 0.218 31.934 31.700 0.026 0.000 0.779 19 R N -0.621 119.689 120.500 -0.318 0.000 2.105 19 R HA -0.133 4.204 4.340 -0.005 0.000 0.239 19 R C 1.132 176.897 176.300 -0.892 0.000 1.135 19 R CA 1.507 57.073 56.100 -0.890 0.000 0.967 19 R CB -1.275 28.232 30.300 -1.322 0.000 0.861 19 R HN 0.255 nan 8.270 nan 0.000 0.442 20 W N 1.060 122.279 121.300 -0.135 0.000 3.325 20 W HA 0.286 4.939 4.660 -0.011 0.000 0.370 20 W C -0.233 176.265 176.519 -0.035 0.000 1.169 20 W CA -0.819 56.471 57.345 -0.093 0.000 1.874 20 W CB 0.042 29.467 29.460 -0.058 0.000 1.076 20 W HN 0.114 nan 8.180 nan 0.000 0.684 21 E N 0.761 121.040 120.200 0.132 0.000 2.351 21 E HA 0.288 4.635 4.350 -0.005 0.000 0.266 21 E C 1.367 178.042 176.600 0.125 0.000 1.031 21 E CA 0.982 57.457 56.400 0.125 0.000 0.911 21 E CB 0.258 30.024 29.700 0.110 0.000 0.986 21 E HN 0.319 nan 8.360 nan 0.000 0.446 22 G N 4.557 113.416 108.800 0.099 0.000 2.159 22 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.256 22 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.256 22 G C 0.022 174.937 174.900 0.024 0.000 0.977 22 G CA 0.022 45.171 45.100 0.081 0.000 0.652 22 G HN 0.488 nan 8.290 nan 0.000 0.531 23 I N 1.824 122.415 120.570 0.034 0.000 2.359 23 I HA 0.404 4.571 4.170 -0.005 0.000 0.294 23 I C 0.576 176.592 176.117 -0.169 0.000 0.987 23 I CA -0.188 61.098 61.300 -0.023 0.000 1.225 23 I CB 1.178 39.269 38.000 0.151 0.000 1.366 23 I HN -0.011 nan 8.210 nan 0.000 0.466 24 T N 7.460 121.829 114.554 -0.310 0.000 2.829 24 T HA 0.513 4.860 4.350 -0.005 0.000 0.282 24 T C 0.194 174.653 174.700 -0.402 0.000 0.990 24 T CA -0.672 61.197 62.100 -0.386 0.000 1.028 24 T CB 1.130 69.681 68.868 -0.529 0.000 0.951 24 T HN 0.387 nan 8.240 nan 0.000 0.460 25 R N 3.261 123.469 120.500 -0.487 0.000 2.435 25 R HA 0.305 4.642 4.340 -0.005 0.000 0.308 25 R C -2.075 173.846 176.300 -0.632 0.000 0.975 25 R CA -1.786 53.850 56.100 -0.774 0.000 0.867 25 R CB 1.563 31.088 30.300 -1.292 0.000 1.171 25 R HN 0.399 nan 8.270 nan 0.000 0.470 26 P HA -0.008 nan 4.420 nan 0.000 0.256 26 P C -1.171 176.078 177.300 -0.085 0.000 1.335 26 P CA 0.409 63.410 63.100 -0.165 0.000 0.808 26 P CB -0.008 31.700 31.700 0.013 0.000 1.305 27 Y N -2.238 118.041 120.300 -0.036 0.000 2.638 27 Y HA 0.689 5.235 4.550 -0.007 0.000 0.339 27 Y C 0.193 176.131 175.900 0.063 0.000 1.084 27 Y CA -1.912 56.194 58.100 0.009 0.000 1.068 27 Y CB 0.220 38.686 38.460 0.010 0.000 1.294 27 Y HN -0.177 nan 8.280 nan 0.000 0.480 28 S N -0.011 115.903 115.700 0.357 0.000 2.730 28 S HA 0.705 5.172 4.470 -0.005 0.000 0.284 28 S C 0.997 175.889 174.600 0.485 0.000 1.153 28 S CA -0.355 58.058 58.200 0.356 0.000 0.995 28 S CB 1.348 64.664 63.200 0.192 0.000 1.058 28 S HN 1.239 nan 8.310 nan 0.000 0.552 29 A N 0.201 123.213 122.820 0.320 0.000 1.933 29 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 29 A C 2.059 179.665 177.584 0.037 0.000 1.175 29 A CA 1.708 53.753 52.037 0.013 0.000 0.628 29 A CB -1.186 17.600 19.000 -0.357 0.000 0.814 29 A HN 1.016 nan 8.150 nan 0.000 0.444 30 E N -0.148 120.083 120.200 0.050 0.000 2.150 30 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 30 E C 1.111 177.737 176.600 0.044 0.000 0.985 30 E CA 1.298 57.715 56.400 0.028 0.000 0.814 30 E CB -0.144 29.570 29.700 0.023 0.000 0.752 30 E HN 0.509 nan 8.360 nan 0.000 0.466 31 D N 0.130 120.584 120.400 0.089 0.000 2.117 31 D HA -0.126 4.511 4.640 -0.005 0.000 0.198 31 D C 2.060 178.369 176.300 0.015 0.000 0.982 31 D CA 1.126 55.160 54.000 0.057 0.000 0.828 31 D CB -0.056 40.800 40.800 0.094 0.000 0.967 31 D HN 0.133 nan 8.370 nan 0.000 0.464 32 V N 0.877 120.827 119.914 0.060 0.000 2.261 32 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 32 V C 2.675 178.781 176.094 0.020 0.000 1.047 32 V CA 1.103 63.425 62.300 0.036 0.000 1.015 32 V CB -0.534 31.382 31.823 0.155 0.000 0.642 32 V HN 0.044 nan 8.190 nan 0.000 0.446 33 V N 1.335 121.256 119.914 0.011 0.000 2.720 33 V HA -0.248 3.869 4.120 -0.005 0.000 0.256 33 V C 2.385 178.477 176.094 -0.004 0.000 1.082 33 V CA 2.172 64.468 62.300 -0.006 0.000 1.101 33 V CB -1.036 30.771 31.823 -0.027 0.000 0.693 33 V HN 0.796 nan 8.190 nan 0.000 0.479 34 K N 0.376 120.774 120.400 -0.003 0.000 2.366 34 K HA 0.030 4.347 4.320 -0.005 0.000 0.198 34 K C 1.642 178.237 176.600 -0.008 0.000 1.044 34 K CA 1.114 57.397 56.287 -0.007 0.000 0.973 34 K CB -0.151 32.343 32.500 -0.009 0.000 0.767 34 K HN 0.415 nan 8.250 nan 0.000 0.475 35 L N 0.420 121.641 121.223 -0.004 0.000 2.592 35 L HA 0.201 4.538 4.340 -0.005 0.000 0.227 35 L C 2.243 179.132 176.870 0.032 0.000 1.127 35 L CA -0.048 54.795 54.840 0.006 0.000 0.884 35 L CB -0.029 42.035 42.059 0.009 0.000 1.065 35 L HN 0.138 nan 8.230 nan 0.000 0.457 36 R N 0.506 121.020 120.500 0.024 0.000 2.093 36 R HA 0.135 4.472 4.340 -0.005 0.000 0.224 36 R C 0.872 177.184 176.300 0.019 0.000 1.101 36 R CA 0.672 56.788 56.100 0.026 0.000 0.979 36 R CB 0.053 30.361 30.300 0.014 0.000 0.877 36 R HN 0.382 nan 8.270 nan 0.000 0.441 37 G N -0.659 108.147 108.800 0.011 0.000 2.712 37 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.683 37 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.683 37 G C 0.368 175.270 174.900 0.003 0.000 1.320 37 G CA -0.156 44.949 45.100 0.008 0.000 0.847 37 G HN 0.239 nan 8.290 nan 0.000 0.553 38 S N -1.981 113.720 115.700 0.001 0.000 2.489 38 S HA 0.374 4.841 4.470 -0.005 0.000 0.228 38 S C 0.808 175.407 174.600 -0.001 0.000 0.995 38 S CA 1.257 59.456 58.200 -0.001 0.000 0.934 38 S CB 0.439 63.638 63.200 -0.002 0.000 0.771 38 S HN 1.521 nan 8.310 nan 0.000 0.522 39 V N 2.576 122.491 119.914 0.001 0.000 2.483 39 V HA 0.445 4.562 4.120 -0.005 0.000 0.297 39 V C -0.791 175.304 176.094 0.003 0.000 1.027 39 V CA -0.881 61.420 62.300 0.001 0.000 0.855 39 V CB 1.650 33.474 31.823 0.001 0.000 0.995 39 V HN 0.473 nan 8.190 nan 0.000 0.424 40 N N 5.337 124.038 118.700 0.002 0.000 2.569 40 N HA 0.457 5.194 4.740 -0.005 0.000 0.254 40 N C -2.620 172.891 175.510 0.001 0.000 1.004 40 N CA -1.266 51.786 53.050 0.004 0.000 0.904 40 N CB 2.169 40.658 38.487 0.004 0.000 1.165 40 N HN 0.414 nan 8.380 nan 0.000 0.513 41 P HA 0.068 nan 4.420 nan 0.000 0.268 41 P C -0.522 176.776 177.300 -0.003 0.000 1.204 41 P CA 0.119 63.219 63.100 -0.002 0.000 0.768 41 P CB 0.594 32.293 31.700 -0.001 0.000 0.842 42 E N 1.288 121.484 120.200 -0.007 0.000 2.392 42 E HA 0.075 4.422 4.350 -0.005 0.000 0.264 42 E C -0.469 176.124 176.600 -0.011 0.000 1.024 42 E CA 0.147 56.541 56.400 -0.009 0.000 0.903 42 E CB 0.495 30.187 29.700 -0.015 0.000 0.963 42 E HN 0.412 nan 8.360 nan 0.000 0.432 43 C N 3.292 122.586 119.300 -0.011 0.000 2.787 43 C HA 0.166 4.623 4.460 -0.005 0.000 0.265 43 C C 1.772 176.750 174.990 -0.021 0.000 1.190 43 C CA -0.652 58.359 59.018 -0.012 0.000 1.616 43 C CB -0.900 26.838 27.740 -0.004 0.000 1.732 43 C HN 0.706 nan 8.230 nan 0.000 0.433 44 T N 1.476 116.008 114.554 -0.037 0.000 2.665 44 T HA -0.173 4.174 4.350 -0.005 0.000 0.268 44 T C 1.867 176.520 174.700 -0.078 0.000 1.035 44 T CA 1.626 63.689 62.100 -0.063 0.000 1.151 44 T CB -0.075 68.741 68.868 -0.086 0.000 0.862 44 T HN 0.617 nan 8.240 nan 0.000 0.438 45 L N 0.623 121.802 121.223 -0.073 0.000 2.093 45 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 45 L C 3.072 179.935 176.870 -0.011 0.000 1.085 45 L CA 1.092 55.893 54.840 -0.065 0.000 0.755 45 L CB -0.733 41.322 42.059 -0.008 0.000 0.904 45 L HN 0.264 nan 8.230 nan 0.000 0.435 46 A N -0.698 122.123 122.820 0.002 0.000 1.898 46 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 46 A C 2.290 179.887 177.584 0.021 0.000 1.181 46 A CA 1.088 53.137 52.037 0.021 0.000 0.620 46 A CB -0.297 18.715 19.000 0.019 0.000 0.819 46 A HN 0.361 nan 8.150 nan 0.000 0.442 47 Q N -0.152 119.651 119.800 0.005 0.000 2.050 47 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 47 Q C 2.241 178.242 176.000 0.001 0.000 0.980 47 Q CA 1.425 57.232 55.803 0.005 0.000 0.840 47 Q CB -0.482 28.252 28.738 -0.008 0.000 0.898 47 Q HN 0.719 nan 8.270 nan 0.000 0.424 48 L N -0.398 120.811 121.223 -0.023 0.000 2.017 48 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 48 L C 2.444 179.325 176.870 0.018 0.000 1.073 48 L CA 1.272 56.097 54.840 -0.025 0.000 0.745 48 L CB -0.985 41.016 42.059 -0.097 0.000 0.894 48 L HN 0.290 nan 8.230 nan 0.000 0.432 49 G N -0.332 108.489 108.800 0.034 0.000 2.421 49 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.216 49 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.216 49 G C 1.766 176.708 174.900 0.069 0.000 1.171 49 G CA 0.851 45.992 45.100 0.068 0.000 0.775 49 G HN 0.467 nan 8.290 nan 0.000 0.543 50 A N 1.020 123.877 122.820 0.062 0.000 1.933 50 A HA 0.291 4.608 4.320 -0.005 0.000 0.218 50 A C 2.789 180.429 177.584 0.093 0.000 1.175 50 A CA 2.221 54.302 52.037 0.073 0.000 0.628 50 A CB -0.679 18.353 19.000 0.054 0.000 0.814 50 A HN 0.761 nan 8.150 nan 0.000 0.444 51 A N -0.193 122.668 122.820 0.069 0.000 1.873 51 A HA -0.126 4.191 4.320 -0.005 0.000 0.215 51 A C 2.132 179.794 177.584 0.131 0.000 1.186 51 A CA 1.906 53.993 52.037 0.084 0.000 0.616 51 A CB -0.433 18.594 19.000 0.045 0.000 0.823 51 A HN 0.542 nan 8.150 nan 0.000 0.442 52 K N -1.213 119.245 120.400 0.096 0.000 2.057 52 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 52 K C 2.044 178.704 176.600 0.100 0.000 1.049 52 K CA 1.825 58.166 56.287 0.090 0.000 0.931 52 K CB -0.236 32.307 32.500 0.071 0.000 0.714 52 K HN 0.363 nan 8.250 nan 0.000 0.440 53 M N 0.288 119.952 119.600 0.108 0.000 2.117 53 M HA -0.169 4.308 4.480 -0.005 0.000 0.262 53 M C 1.809 178.196 176.300 0.144 0.000 1.065 53 M CA 1.563 56.917 55.300 0.088 0.000 1.114 53 M CB -0.493 32.148 32.600 0.068 0.000 1.361 53 M HN 0.386 nan 8.290 nan 0.000 0.408 54 W N 1.038 122.356 121.300 0.030 0.000 2.358 54 W HA -0.230 4.428 4.660 -0.003 0.000 0.303 54 W C 1.965 178.594 176.519 0.183 0.000 1.208 54 W CA 1.751 59.149 57.345 0.089 0.000 1.274 54 W CB -0.264 29.178 29.460 -0.029 0.000 1.138 54 W HN 0.238 nan 8.180 nan 0.000 0.515 55 R N -0.022 120.582 120.500 0.173 0.000 2.075 55 R HA -0.130 4.207 4.340 -0.005 0.000 0.232 55 R C 2.367 178.677 176.300 0.016 0.000 1.126 55 R CA 1.486 57.633 56.100 0.077 0.000 0.963 55 R CB -0.852 29.501 30.300 0.088 0.000 0.858 55 R HN 0.254 nan 8.270 nan 0.000 0.435 56 L N 0.643 121.873 121.223 0.013 0.000 2.083 56 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 56 L C 2.126 178.947 176.870 -0.081 0.000 1.083 56 L CA 1.069 55.898 54.840 -0.019 0.000 0.752 56 L CB -0.300 41.759 42.059 -0.001 0.000 0.899 56 L HN 0.201 nan 8.230 nan 0.000 0.433 57 L N -1.220 119.909 121.223 -0.157 0.000 2.552 57 L HA -0.099 4.238 4.340 -0.005 0.000 0.227 57 L C 0.342 176.808 176.870 -0.673 0.000 1.146 57 L CA 0.430 55.049 54.840 -0.368 0.000 0.858 57 L CB -0.274 41.512 42.059 -0.455 0.000 0.969 57 L HN 0.324 nan 8.230 nan 0.000 0.451 58 H N -0.935 117.946 119.070 -0.315 0.000 2.429 58 H HA 0.384 4.938 4.556 -0.004 0.000 0.237 58 H C 0.945 176.184 175.328 -0.147 0.000 1.378 58 H CA 0.222 56.101 56.048 -0.281 0.000 1.170 58 H CB 0.511 30.021 29.762 -0.421 0.000 1.671 58 H HN 0.130 nan 8.280 nan 0.000 0.541 59 G N 0.434 109.203 108.800 -0.052 0.000 2.175 59 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.244 59 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.244 59 G C 0.914 175.804 174.900 -0.017 0.000 0.982 59 G CA 0.224 45.309 45.100 -0.025 0.000 0.641 59 G HN 0.541 nan 8.290 nan 0.000 0.527 60 E N 0.633 120.823 120.200 -0.017 0.000 2.474 60 E HA 0.195 4.542 4.350 -0.005 0.000 0.195 60 E C 1.314 177.902 176.600 -0.020 0.000 1.039 60 E CA 0.461 56.856 56.400 -0.009 0.000 0.881 60 E CB 0.418 30.122 29.700 0.007 0.000 0.970 60 E HN 0.667 nan 8.360 nan 0.000 0.486 61 S N 0.690 116.369 115.700 -0.034 0.000 2.579 61 S HA 0.110 4.577 4.470 -0.005 0.000 0.275 61 S C 0.944 175.505 174.600 -0.065 0.000 1.345 61 S CA -0.492 57.677 58.200 -0.052 0.000 1.031 61 S CB 1.540 64.701 63.200 -0.066 0.000 0.892 61 S HN 0.025 nan 8.310 nan 0.000 0.529 62 K N 1.442 121.791 120.400 -0.085 0.000 2.057 62 K HA -0.057 4.260 4.320 -0.005 0.000 0.207 62 K C 1.511 178.048 176.600 -0.105 0.000 1.049 62 K CA 1.305 57.542 56.287 -0.083 0.000 0.931 62 K CB -0.172 32.276 32.500 -0.088 0.000 0.714 62 K HN 0.584 nan 8.250 nan 0.000 0.440 63 K N -0.914 119.370 120.400 -0.193 0.000 2.358 63 K HA 0.119 4.436 4.320 -0.005 0.000 0.197 63 K C 0.728 177.274 176.600 -0.090 0.000 1.025 63 K CA 0.453 56.614 56.287 -0.211 0.000 1.104 63 K CB 1.313 33.510 32.500 -0.504 0.000 0.855 63 K HN 0.365 nan 8.250 nan 0.000 0.531 64 G N 1.446 110.212 108.800 -0.057 0.000 2.213 64 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.236 64 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.236 64 G C -0.190 174.799 174.900 0.149 0.000 0.991 64 G CA 0.458 45.594 45.100 0.060 0.000 0.629 64 G HN 0.404 nan 8.290 nan 0.000 0.517 65 Y N -1.196 119.106 120.300 0.003 0.000 2.597 65 Y HA 0.785 5.332 4.550 -0.005 0.000 0.340 65 Y C -0.486 175.447 175.900 0.055 0.000 1.097 65 Y CA -2.167 55.950 58.100 0.028 0.000 1.037 65 Y CB 1.066 39.542 38.460 0.028 0.000 1.305 65 Y HN 0.107 nan 8.280 nan 0.000 0.463 66 I N 4.257 124.945 120.570 0.197 0.000 2.312 66 I HA 0.260 4.427 4.170 -0.005 0.000 0.290 66 I C -1.063 175.198 176.117 0.241 0.000 1.008 66 I CA -0.787 60.620 61.300 0.178 0.000 1.226 66 I CB 1.029 39.223 38.000 0.323 0.000 1.371 66 I HN 0.649 nan 8.210 nan 0.000 0.468 67 N N 4.906 123.680 118.700 0.124 0.000 2.392 67 N HA 0.430 5.167 4.740 -0.005 0.000 0.283 67 N C -1.011 174.547 175.510 0.079 0.000 1.003 67 N CA -0.565 52.556 53.050 0.117 0.000 0.892 67 N CB 1.813 40.406 38.487 0.176 0.000 1.193 67 N HN 0.333 nan 8.380 nan 0.000 0.487 68 S N 1.157 116.883 115.700 0.043 0.000 2.715 68 S HA 0.716 5.183 4.470 -0.005 0.000 0.307 68 S C -0.494 174.165 174.600 0.099 0.000 1.119 68 S CA -0.782 57.481 58.200 0.105 0.000 0.937 68 S CB 1.192 64.507 63.200 0.192 0.000 1.150 68 S HN 0.475 nan 8.310 nan 0.000 0.521 69 L N 1.021 122.332 121.223 0.146 0.000 2.436 69 L HA 0.556 4.893 4.340 -0.005 0.000 0.268 69 L C 0.542 177.538 176.870 0.210 0.000 0.974 69 L CA -0.943 53.980 54.840 0.137 0.000 0.826 69 L CB 1.706 43.815 42.059 0.082 0.000 1.291 69 L HN 0.823 nan 8.230 nan 0.000 0.406 70 G N 1.819 110.775 108.800 0.261 0.000 2.353 70 G HA2 0.444 4.401 3.960 -0.005 0.000 0.239 70 G HA3 0.444 4.401 3.960 -0.005 0.000 0.239 70 G C -0.318 174.653 174.900 0.119 0.000 1.295 70 G CA 0.206 45.469 45.100 0.272 0.000 0.884 70 G HN 0.749 nan 8.290 nan 0.000 0.537 71 A N 2.128 124.985 122.820 0.061 0.000 2.393 71 A HA 0.622 4.939 4.320 -0.005 0.000 0.306 71 A C 0.514 178.088 177.584 -0.017 0.000 1.050 71 A CA -0.717 51.334 52.037 0.023 0.000 0.724 71 A CB 1.282 20.296 19.000 0.024 0.000 1.248 71 A HN 1.341 nan 8.150 nan 0.000 0.424 72 L N 0.512 121.727 121.223 -0.013 0.000 2.858 72 L HA 0.430 4.767 4.340 -0.005 0.000 0.251 72 L C 0.527 177.374 176.870 -0.039 0.000 1.149 72 L CA 0.316 55.139 54.840 -0.028 0.000 0.955 72 L CB 0.101 42.156 42.059 -0.007 0.000 1.289 72 L HN 0.644 nan 8.230 nan 0.000 0.542 73 T N -4.336 110.193 114.554 -0.043 0.000 2.906 73 T HA 0.565 4.912 4.350 -0.005 0.000 0.295 73 T C 1.031 175.671 174.700 -0.100 0.000 1.061 73 T CA -0.022 62.042 62.100 -0.061 0.000 1.000 73 T CB 1.776 70.620 68.868 -0.041 0.000 1.103 73 T HN 0.044 nan 8.240 nan 0.000 0.486 74 G N 0.850 109.571 108.800 -0.131 0.000 2.442 74 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.219 74 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.219 74 G C 1.478 176.276 174.900 -0.169 0.000 1.141 74 G CA 0.862 45.842 45.100 -0.200 0.000 0.763 74 G HN 1.157 nan 8.290 nan 0.000 0.554 75 G N -0.169 108.558 108.800 -0.122 0.000 2.422 75 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.218 75 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.218 75 G C 1.770 176.628 174.900 -0.070 0.000 1.140 75 G CA 0.971 46.001 45.100 -0.116 0.000 0.775 75 G HN 0.503 nan 8.290 nan 0.000 0.545 76 Q N -0.002 119.771 119.800 -0.045 0.000 2.079 76 Q HA 0.021 4.358 4.340 -0.005 0.000 0.200 76 Q C 3.032 179.050 176.000 0.030 0.000 0.974 76 Q CA 1.135 56.938 55.803 -0.001 0.000 0.840 76 Q CB -0.218 28.526 28.738 0.010 0.000 0.898 76 Q HN 0.477 nan 8.270 nan 0.000 0.430 77 A N 0.844 123.669 122.820 0.007 0.000 1.933 77 A HA -0.182 4.136 4.320 -0.005 0.000 0.218 77 A C 2.029 179.754 177.584 0.237 0.000 1.175 77 A CA 1.111 53.198 52.037 0.085 0.000 0.628 77 A CB -0.609 18.341 19.000 -0.085 0.000 0.814 77 A HN 0.367 nan 8.150 nan 0.000 0.444 78 L N -0.425 120.892 121.223 0.156 0.000 2.012 78 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 78 L C 2.338 179.320 176.870 0.186 0.000 1.073 78 L CA 2.337 57.318 54.840 0.234 0.000 0.748 78 L CB -0.642 41.452 42.059 0.059 0.000 0.891 78 L HN 0.359 nan 8.230 nan 0.000 0.431 79 Q N -0.367 119.499 119.800 0.110 0.000 2.170 79 Q HA -0.218 4.119 4.340 -0.005 0.000 0.203 79 Q C 2.218 178.290 176.000 0.121 0.000 0.976 79 Q CA 1.710 57.588 55.803 0.125 0.000 0.858 79 Q CB -0.420 28.391 28.738 0.121 0.000 0.907 79 Q HN 0.707 nan 8.270 nan 0.000 0.433 80 Q N 0.084 119.955 119.800 0.119 0.000 2.084 80 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 80 Q C 2.060 178.104 176.000 0.074 0.000 0.978 80 Q CA 1.415 57.278 55.803 0.099 0.000 0.844 80 Q CB -0.199 28.609 28.738 0.118 0.000 0.898 80 Q HN 0.397 nan 8.270 nan 0.000 0.426 81 A N 1.317 124.194 122.820 0.095 0.000 1.972 81 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 81 A C 1.868 179.406 177.584 -0.076 0.000 1.169 81 A CA 1.425 53.445 52.037 -0.029 0.000 0.635 81 A CB -0.229 18.724 19.000 -0.079 0.000 0.810 81 A HN 0.169 nan 8.150 nan 0.000 0.446 82 K N -0.543 119.869 120.400 0.020 0.000 2.217 82 K HA 0.098 4.415 4.320 -0.005 0.000 0.202 82 K C 1.906 178.517 176.600 0.018 0.000 1.051 82 K CA 0.840 57.135 56.287 0.014 0.000 0.952 82 K CB -0.141 32.425 32.500 0.110 0.000 0.736 82 K HN 0.426 nan 8.250 nan 0.000 0.453 83 A N 0.066 122.907 122.820 0.036 0.000 2.208 83 A HA 0.192 4.509 4.320 -0.005 0.000 0.209 83 A C 1.381 178.964 177.584 -0.002 0.000 1.161 83 A CA 0.934 52.989 52.037 0.030 0.000 0.782 83 A CB -0.084 18.942 19.000 0.042 0.000 0.816 83 A HN 0.388 nan 8.150 nan 0.000 0.477 84 G N -1.224 107.559 108.800 -0.028 0.000 2.184 84 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.206 84 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.206 84 G C 0.033 174.912 174.900 -0.035 0.000 0.995 84 G CA -0.064 45.010 45.100 -0.043 0.000 0.651 84 G HN 0.244 nan 8.290 nan 0.000 0.511 85 I N 1.176 121.739 120.570 -0.012 0.000 2.692 85 I HA 0.163 4.330 4.170 -0.005 0.000 0.284 85 I C 1.317 177.436 176.117 0.003 0.000 1.159 85 I CA 0.607 61.914 61.300 0.012 0.000 1.423 85 I CB 0.816 38.846 38.000 0.050 0.000 1.380 85 I HN 0.295 nan 8.210 nan 0.000 0.580 86 E N 3.299 123.511 120.200 0.021 0.000 2.476 86 E HA 0.381 4.728 4.350 -0.005 0.000 0.199 86 E C -0.071 176.564 176.600 0.058 0.000 1.021 86 E CA -0.020 56.390 56.400 0.017 0.000 0.907 86 E CB 0.769 30.471 29.700 0.003 0.000 0.974 86 E HN 0.711 nan 8.360 nan 0.000 0.489 87 A N 0.490 123.379 122.820 0.115 0.000 2.589 87 A HA 0.500 4.817 4.320 -0.005 0.000 0.296 87 A C -1.169 176.540 177.584 0.208 0.000 1.062 87 A CA -0.647 51.483 52.037 0.155 0.000 0.686 87 A CB 1.459 20.556 19.000 0.163 0.000 1.282 87 A HN -0.022 nan 8.150 nan 0.000 0.404 88 V N 1.929 121.968 119.914 0.209 0.000 2.427 88 V HA 0.382 4.499 4.120 -0.005 0.000 0.286 88 V C -0.699 175.524 176.094 0.214 0.000 1.034 88 V CA -0.387 62.038 62.300 0.207 0.000 0.893 88 V CB 1.256 33.195 31.823 0.194 0.000 0.982 88 V HN 0.811 nan 8.190 nan 0.000 0.452 89 Y N 5.399 125.756 120.300 0.095 0.000 2.335 89 Y HA 0.565 5.112 4.550 -0.005 0.000 0.339 89 Y C -0.441 175.482 175.900 0.038 0.000 0.987 89 Y CA -0.865 57.260 58.100 0.042 0.000 1.140 89 Y CB 1.291 39.724 38.460 -0.045 0.000 1.173 89 Y HN 0.571 nan 8.280 nan 0.000 0.486 90 L N 6.863 127.616 121.223 -0.783 0.000 2.297 90 L HA 0.344 4.681 4.340 -0.005 0.000 0.277 90 L C -0.100 176.325 176.870 -0.741 0.000 1.040 90 L CA -0.406 54.096 54.840 -0.564 0.000 0.867 90 L CB 0.501 42.374 42.059 -0.309 0.000 1.244 90 L HN 0.717 nan 8.230 nan 0.000 0.433 91 S N 2.394 117.819 115.700 -0.458 0.000 2.523 91 S HA 0.252 4.719 4.470 -0.005 0.000 0.275 91 S C 1.332 175.988 174.600 0.094 0.000 1.281 91 S CA 0.013 58.191 58.200 -0.037 0.000 1.050 91 S CB 1.615 64.981 63.200 0.276 0.000 0.937 91 S HN 0.774 nan 8.310 nan 0.000 0.492 92 G N 3.629 112.561 108.800 0.219 0.000 2.421 92 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.217 92 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.217 92 G C 1.028 176.122 174.900 0.324 0.000 1.143 92 G CA 0.270 45.529 45.100 0.265 0.000 0.784 92 G HN 0.883 nan 8.290 nan 0.000 0.541 93 W N 1.244 122.651 121.300 0.177 0.000 2.354 93 W HA -0.123 4.534 4.660 -0.006 0.000 0.315 93 W C 2.955 179.508 176.519 0.056 0.000 1.206 93 W CA 1.677 59.105 57.345 0.139 0.000 1.290 93 W CB 0.052 29.589 29.460 0.129 0.000 1.152 93 W HN 0.238 nan 8.180 nan 0.000 0.489 94 Q N -0.424 119.675 119.800 0.498 0.000 2.096 94 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 94 Q C 2.063 178.113 176.000 0.083 0.000 0.982 94 Q CA 2.037 58.005 55.803 0.276 0.000 0.850 94 Q CB -0.776 28.047 28.738 0.142 0.000 0.901 94 Q HN 0.240 nan 8.270 nan 0.000 0.422 95 V N 1.046 120.960 119.914 0.001 0.000 2.343 95 V HA -0.289 3.828 4.120 -0.005 0.000 0.247 95 V C 2.274 178.246 176.094 -0.204 0.000 1.051 95 V CA 1.843 64.041 62.300 -0.169 0.000 1.036 95 V CB -0.896 30.725 31.823 -0.337 0.000 0.654 95 V HN 0.409 nan 8.190 nan 0.000 0.451 96 A N -0.263 122.499 122.820 -0.098 0.000 1.898 96 A HA -0.066 4.251 4.320 -0.005 0.000 0.216 96 A C 2.376 179.969 177.584 0.015 0.000 1.181 96 A CA 1.992 54.077 52.037 0.081 0.000 0.620 96 A CB -0.634 18.465 19.000 0.166 0.000 0.819 96 A HN 0.562 nan 8.150 nan 0.000 0.442 97 A N -1.647 121.118 122.820 -0.092 0.000 1.929 97 A HA 0.045 4.362 4.320 -0.005 0.000 0.216 97 A C 1.550 179.192 177.584 0.097 0.000 1.176 97 A CA 1.945 53.948 52.037 -0.056 0.000 0.628 97 A CB -0.075 18.860 19.000 -0.108 0.000 0.816 97 A HN 0.380 nan 8.150 nan 0.000 0.444 98 D N -3.318 117.136 120.400 0.090 0.000 2.615 98 D HA 0.396 5.033 4.640 -0.005 0.000 0.274 98 D C -0.141 176.190 176.300 0.053 0.000 1.512 98 D CA 0.706 54.791 54.000 0.143 0.000 0.803 98 D CB 0.639 41.639 40.800 0.333 0.000 1.182 98 D HN 0.247 nan 8.370 nan 0.000 0.473 99 A N 0.957 123.766 122.820 -0.019 0.000 3.214 99 A HA 0.340 4.657 4.320 -0.005 0.000 0.203 99 A C -0.314 177.199 177.584 -0.119 0.000 0.960 99 A CA -0.701 51.304 52.037 -0.055 0.000 1.113 99 A CB -0.678 18.292 19.000 -0.050 0.000 1.280 99 A HN 0.200 nan 8.150 nan 0.000 0.573 100 N N -1.114 117.520 118.700 -0.111 0.000 2.471 100 N HA 0.606 5.343 4.740 -0.005 0.000 0.288 100 N C 0.412 175.892 175.510 -0.050 0.000 1.220 100 N CA -0.924 52.042 53.050 -0.140 0.000 0.893 100 N CB 0.733 39.137 38.487 -0.138 0.000 1.256 100 N HN -0.022 nan 8.380 nan 0.000 0.534 101 L N -0.956 120.255 121.223 -0.021 0.000 2.551 101 L HA 0.122 4.459 4.340 -0.005 0.000 0.228 101 L C 1.722 178.614 176.870 0.037 0.000 1.153 101 L CA 0.682 55.525 54.840 0.004 0.000 0.851 101 L CB -0.454 41.606 42.059 0.002 0.000 0.959 101 L HN 0.831 nan 8.230 nan 0.000 0.451 102 A N -0.185 122.686 122.820 0.086 0.000 2.251 102 A HA 0.398 4.715 4.320 -0.005 0.000 0.209 102 A C 1.626 179.219 177.584 0.015 0.000 1.187 102 A CA 0.524 52.619 52.037 0.097 0.000 0.823 102 A CB -0.204 18.938 19.000 0.237 0.000 0.846 102 A HN 0.370 nan 8.150 nan 0.000 0.486 103 A N -0.880 121.929 122.820 -0.017 0.000 2.832 103 A HA -0.111 4.206 4.320 -0.005 0.000 0.280 103 A C 0.518 178.035 177.584 -0.112 0.000 1.464 103 A CA 0.991 52.996 52.037 -0.053 0.000 0.804 103 A CB -2.320 16.659 19.000 -0.036 0.000 1.020 103 A HN 0.779 nan 8.150 nan 0.000 0.563 104 S N -1.270 114.302 115.700 -0.213 0.000 2.599 104 S HA 0.764 5.231 4.470 -0.005 0.000 0.294 104 S C -0.135 174.176 174.600 -0.482 0.000 1.094 104 S CA -0.195 57.764 58.200 -0.402 0.000 0.931 104 S CB 1.632 64.427 63.200 -0.675 0.000 1.093 104 S HN 0.785 nan 8.310 nan 0.000 0.488 105 M N 3.067 122.433 119.600 -0.389 0.000 2.084 105 M HA 0.445 4.922 4.480 -0.005 0.000 0.351 105 M C -2.047 174.084 176.300 -0.282 0.000 1.240 105 M CA -0.089 55.076 55.300 -0.225 0.000 1.083 105 M CB 0.064 32.627 32.600 -0.062 0.000 1.593 105 M HN 0.710 nan 8.290 nan 0.000 0.463 106 Y N 5.186 125.467 120.300 -0.032 0.000 2.570 106 Y HA 0.644 5.191 4.550 -0.005 0.000 0.345 106 Y C -2.115 173.673 175.900 -0.187 0.000 1.014 106 Y CA -2.142 55.922 58.100 -0.059 0.000 1.063 106 Y CB 1.568 40.031 38.460 0.005 0.000 1.272 106 Y HN 0.555 nan 8.280 nan 0.000 0.477 107 P HA 0.012 nan 4.420 nan 0.000 0.276 107 P C -0.878 176.291 177.300 -0.218 0.000 1.261 107 P CA -0.292 62.701 63.100 -0.179 0.000 0.800 107 P CB 0.925 32.589 31.700 -0.059 0.000 1.066 108 D N 0.275 120.489 120.400 -0.310 0.000 2.551 108 D HA 0.046 4.683 4.640 -0.005 0.000 0.223 108 D C 0.013 176.275 176.300 -0.063 0.000 1.144 108 D CA 0.441 54.338 54.000 -0.172 0.000 1.025 108 D CB -0.627 40.120 40.800 -0.088 0.000 1.085 108 D HN 0.179 nan 8.370 nan 0.000 0.506 109 Q N 0.824 120.566 119.800 -0.097 0.000 2.144 109 Q HA 0.139 4.476 4.340 -0.005 0.000 0.305 109 Q C -0.266 175.607 176.000 -0.212 0.000 0.876 109 Q CA -0.292 55.434 55.803 -0.129 0.000 1.130 109 Q CB 0.525 29.195 28.738 -0.114 0.000 1.267 109 Q HN 0.237 nan 8.270 nan 0.000 0.433 110 S N 0.389 115.928 115.700 -0.268 0.000 3.549 110 S HA -0.190 4.277 4.470 -0.005 0.000 0.366 110 S C 0.742 175.128 174.600 -0.356 0.000 1.012 110 S CA 0.443 58.370 58.200 -0.455 0.000 1.141 110 S CB -1.163 61.640 63.200 -0.661 0.000 0.910 110 S HN 0.559 nan 8.310 nan 0.000 0.471 111 L N -0.612 120.381 121.223 -0.383 0.000 2.477 111 L HA 0.146 4.483 4.340 -0.005 0.000 0.220 111 L C 1.155 177.793 176.870 -0.387 0.000 1.106 111 L CA 0.273 54.829 54.840 -0.473 0.000 0.851 111 L CB -0.082 41.458 42.059 -0.867 0.000 0.994 111 L HN 0.686 nan 8.230 nan 0.000 0.462 112 Y N -0.892 119.361 120.300 -0.079 0.000 2.300 112 Y HA 0.519 5.066 4.550 -0.005 0.000 0.328 112 Y C -2.406 173.500 175.900 0.009 0.000 1.270 112 Y CA -4.142 53.996 58.100 0.065 0.000 1.352 112 Y CB -1.277 37.281 38.460 0.162 0.000 1.286 112 Y HN -0.193 nan 8.280 nan 0.000 0.536 113 P HA 0.074 nan 4.420 nan 0.000 0.264 113 P C 0.184 177.375 177.300 -0.181 0.000 1.193 113 P CA 0.687 63.786 63.100 -0.002 0.000 0.763 113 P CB 0.990 32.713 31.700 0.039 0.000 0.810 114 A N 4.052 126.566 122.820 -0.509 0.000 2.084 114 A HA -0.216 4.101 4.320 -0.005 0.000 0.221 114 A C 1.459 178.787 177.584 -0.427 0.000 1.161 114 A CA 1.743 53.219 52.037 -0.935 0.000 0.653 114 A CB -0.991 17.616 19.000 -0.655 0.000 0.802 114 A HN 0.691 nan 8.150 nan 0.000 0.457 115 N N -0.608 117.973 118.700 -0.198 0.000 2.314 115 N HA 0.060 4.797 4.740 -0.005 0.000 0.200 115 N C 0.869 176.332 175.510 -0.079 0.000 1.135 115 N CA 0.850 53.833 53.050 -0.112 0.000 0.835 115 N CB -0.470 37.973 38.487 -0.073 0.000 0.989 115 N HN 0.224 nan 8.380 nan 0.000 0.478 116 S N 0.096 115.762 115.700 -0.056 0.000 2.368 116 S HA -0.035 4.432 4.470 -0.005 0.000 0.224 116 S C 1.918 176.437 174.600 -0.135 0.000 1.029 116 S CA 0.738 58.878 58.200 -0.100 0.000 0.988 116 S CB -0.171 62.909 63.200 -0.201 0.000 0.838 116 S HN 0.195 nan 8.310 nan 0.000 0.462 117 V N 2.754 122.610 119.914 -0.097 0.000 2.307 117 V HA -0.067 4.050 4.120 -0.005 0.000 0.245 117 V C -0.859 175.180 176.094 -0.092 0.000 1.045 117 V CA 1.539 63.777 62.300 -0.102 0.000 1.024 117 V CB -1.680 30.107 31.823 -0.059 0.000 0.651 117 V HN 0.322 nan 8.190 nan 0.000 0.449 118 P HA -0.144 nan 4.420 nan 0.000 0.218 118 P C 1.608 178.870 177.300 -0.063 0.000 1.148 118 P CA 1.900 64.962 63.100 -0.063 0.000 0.822 118 P CB -0.117 31.551 31.700 -0.052 0.000 0.784 119 A N -0.604 122.174 122.820 -0.069 0.000 1.902 119 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 119 A C 2.285 179.823 177.584 -0.077 0.000 1.181 119 A CA 1.734 53.731 52.037 -0.066 0.000 0.623 119 A CB -1.618 17.343 19.000 -0.065 0.000 0.818 119 A HN 0.063 nan 8.150 nan 0.000 0.443 120 V N -0.427 119.431 119.914 -0.094 0.000 2.548 120 V HA -0.169 3.948 4.120 -0.005 0.000 0.249 120 V C 2.524 178.554 176.094 -0.107 0.000 1.055 120 V CA 1.608 63.846 62.300 -0.104 0.000 1.065 120 V CB -0.534 31.219 31.823 -0.117 0.000 0.681 120 V HN 0.361 nan 8.190 nan 0.000 0.462 121 V N 0.321 120.178 119.914 -0.094 0.000 2.295 121 V HA -0.317 3.800 4.120 -0.005 0.000 0.246 121 V C 2.468 178.516 176.094 -0.077 0.000 1.049 121 V CA 2.471 64.722 62.300 -0.082 0.000 1.024 121 V CB -0.562 31.227 31.823 -0.057 0.000 0.648 121 V HN 0.697 nan 8.190 nan 0.000 0.447 122 E N 0.148 120.310 120.200 -0.063 0.000 2.077 122 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 122 E C 2.439 178.994 176.600 -0.074 0.000 0.989 122 E CA 1.277 57.647 56.400 -0.050 0.000 0.800 122 E CB -0.068 29.609 29.700 -0.038 0.000 0.746 122 E HN 0.523 nan 8.360 nan 0.000 0.452 123 R N 0.103 120.546 120.500 -0.094 0.000 2.083 123 R HA -0.131 4.206 4.340 -0.005 0.000 0.237 123 R C 2.518 178.708 176.300 -0.183 0.000 1.137 123 R CA 1.688 57.720 56.100 -0.113 0.000 0.951 123 R CB -0.356 29.879 30.300 -0.108 0.000 0.851 123 R HN 0.294 nan 8.270 nan 0.000 0.434 124 I N 1.045 121.474 120.570 -0.236 0.000 2.179 124 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 124 I C 1.970 177.747 176.117 -0.567 0.000 1.088 124 I CA 1.124 62.155 61.300 -0.449 0.000 1.357 124 I CB -0.334 37.407 38.000 -0.430 0.000 1.051 124 I HN 0.170 nan 8.210 nan 0.000 0.409 125 N N 0.894 119.445 118.700 -0.249 0.000 2.166 125 N HA -0.155 4.582 4.740 -0.005 0.000 0.186 125 N C 1.601 177.121 175.510 0.018 0.000 1.019 125 N CA 1.150 54.193 53.050 -0.012 0.000 0.856 125 N CB -0.502 38.054 38.487 0.114 0.000 0.993 125 N HN 0.326 nan 8.380 nan 0.000 0.426 126 N N 0.210 118.881 118.700 -0.047 0.000 2.166 126 N HA -0.070 4.667 4.740 -0.005 0.000 0.186 126 N C 1.575 177.043 175.510 -0.070 0.000 1.019 126 N CA 1.083 54.117 53.050 -0.027 0.000 0.856 126 N CB -0.672 37.794 38.487 -0.035 0.000 0.993 126 N HN 0.231 nan 8.380 nan 0.000 0.426 127 T N 0.607 115.067 114.554 -0.156 0.000 2.746 127 T HA -0.007 4.340 4.350 -0.005 0.000 0.267 127 T C 1.805 176.431 174.700 -0.123 0.000 1.039 127 T CA 0.766 62.764 62.100 -0.169 0.000 1.142 127 T CB -0.390 68.338 68.868 -0.234 0.000 0.866 127 T HN 0.241 nan 8.240 nan 0.000 0.444 128 F N 1.318 121.151 119.950 -0.196 0.000 2.134 128 F HA -0.113 4.411 4.527 -0.006 0.000 0.299 128 F C 2.829 178.327 175.800 -0.504 0.000 1.097 128 F CA 0.701 58.473 58.000 -0.379 0.000 1.264 128 F CB -0.177 38.579 39.000 -0.406 0.000 1.001 128 F HN 0.008 nan 8.300 nan 0.000 0.479 129 R N -0.002 120.481 120.500 -0.029 0.000 2.091 129 R HA -0.202 4.135 4.340 -0.005 0.000 0.238 129 R C 2.177 178.393 176.300 -0.139 0.000 1.136 129 R CA 1.503 57.623 56.100 0.033 0.000 0.959 129 R CB -0.430 29.950 30.300 0.133 0.000 0.856 129 R HN 0.089 nan 8.270 nan 0.000 0.437 130 R N 1.052 121.444 120.500 -0.180 0.000 2.081 130 R HA -0.075 4.262 4.340 -0.005 0.000 0.235 130 R C 2.055 178.155 176.300 -0.334 0.000 1.131 130 R CA 1.811 57.750 56.100 -0.268 0.000 0.960 130 R CB -0.612 29.585 30.300 -0.172 0.000 0.856 130 R HN 0.242 nan 8.270 nan 0.000 0.436 131 A N 0.164 122.738 122.820 -0.409 0.000 1.902 131 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 131 A C 1.981 179.199 177.584 -0.610 0.000 1.181 131 A CA 1.992 53.623 52.037 -0.676 0.000 0.623 131 A CB -0.917 17.319 19.000 -1.274 0.000 0.818 131 A HN 0.562 nan 8.150 nan 0.000 0.443 132 D N -0.983 119.146 120.400 -0.452 0.000 2.144 132 D HA -0.171 4.466 4.640 -0.005 0.000 0.199 132 D C 2.099 178.411 176.300 0.020 0.000 0.984 132 D CA 1.616 55.561 54.000 -0.092 0.000 0.834 132 D CB -0.160 40.641 40.800 0.002 0.000 0.955 132 D HN 0.592 nan 8.370 nan 0.000 0.465 133 Q N -0.344 119.387 119.800 -0.115 0.000 2.079 133 Q HA -0.083 4.254 4.340 -0.005 0.000 0.200 133 Q C 2.429 178.440 176.000 0.019 0.000 0.974 133 Q CA 1.021 56.763 55.803 -0.103 0.000 0.840 133 Q CB -0.011 28.411 28.738 -0.527 0.000 0.898 133 Q HN 0.442 nan 8.270 nan 0.000 0.430 134 I N 0.599 121.107 120.570 -0.104 0.000 2.127 134 I HA -0.370 3.797 4.170 -0.005 0.000 0.241 134 I C 2.697 178.887 176.117 0.121 0.000 1.075 134 I CA 1.547 62.867 61.300 0.033 0.000 1.334 134 I CB -0.362 37.617 38.000 -0.036 0.000 1.040 134 I HN 0.331 nan 8.210 nan 0.000 0.405 135 Q N 0.520 120.387 119.800 0.112 0.000 2.061 135 Q HA -0.274 4.063 4.340 -0.005 0.000 0.204 135 Q C 2.289 178.446 176.000 0.261 0.000 0.984 135 Q CA 2.051 57.968 55.803 0.191 0.000 0.846 135 Q CB -0.349 28.540 28.738 0.252 0.000 0.902 135 Q HN 0.661 nan 8.270 nan 0.000 0.421 136 W N 1.123 122.491 121.300 0.114 0.000 2.381 136 W HA -0.153 4.505 4.660 -0.003 0.000 0.301 136 W C 2.190 178.771 176.519 0.103 0.000 1.205 136 W CA 1.962 59.380 57.345 0.122 0.000 1.285 136 W CB -0.416 29.118 29.460 0.123 0.000 1.133 136 W HN 0.377 nan 8.180 nan 0.000 0.521 137 S N 0.616 116.501 115.700 0.308 0.000 2.474 137 S HA -0.018 4.449 4.470 -0.005 0.000 0.235 137 S C 1.738 176.373 174.600 0.059 0.000 0.997 137 S CA 0.985 59.297 58.200 0.186 0.000 0.949 137 S CB -0.512 62.853 63.200 0.275 0.000 0.766 137 S HN 0.196 nan 8.310 nan 0.000 0.517 138 A N 0.447 123.304 122.820 0.062 0.000 2.275 138 A HA 0.599 4.916 4.320 -0.005 0.000 0.212 138 A C 1.745 179.314 177.584 -0.025 0.000 1.201 138 A CA 0.434 52.488 52.037 0.028 0.000 0.843 138 A CB -1.064 17.969 19.000 0.054 0.000 0.873 138 A HN 1.471 nan 8.150 nan 0.000 0.492 139 G N -0.534 108.208 108.800 -0.098 0.000 2.179 139 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.260 139 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.260 139 G C 0.176 175.000 174.900 -0.126 0.000 0.977 139 G CA 0.278 45.270 45.100 -0.180 0.000 0.641 139 G HN 0.517 nan 8.290 nan 0.000 0.533 140 I N 1.844 122.402 120.570 -0.019 0.000 2.406 140 I HA 0.244 4.411 4.170 -0.005 0.000 0.293 140 I C 0.674 176.864 176.117 0.121 0.000 1.101 140 I CA 0.203 61.542 61.300 0.066 0.000 1.334 140 I CB 0.345 38.426 38.000 0.135 0.000 1.421 140 I HN 0.175 nan 8.210 nan 0.000 0.513 141 E N 7.909 128.125 120.200 0.027 0.000 2.222 141 E HA 0.350 4.697 4.350 -0.005 0.000 0.272 141 E C -2.320 174.191 176.600 -0.148 0.000 0.982 141 E CA -2.140 54.260 56.400 0.000 0.000 0.842 141 E CB 0.948 30.568 29.700 -0.133 0.000 1.144 141 E HN 0.259 nan 8.360 nan 0.000 0.397 142 P HA -0.082 nan 4.420 nan 0.000 0.255 142 P C 0.139 177.076 177.300 -0.606 0.000 1.161 142 P CA 1.183 63.556 63.100 -1.212 0.000 0.768 142 P CB -0.042 31.290 31.700 -0.613 0.000 0.746 143 G N 1.656 110.138 108.800 -0.530 0.000 2.173 143 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.174 143 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.174 143 G C -0.470 174.396 174.900 -0.056 0.000 1.025 143 G CA -0.422 44.578 45.100 -0.168 0.000 0.706 143 G HN 0.617 nan 8.290 nan 0.000 0.499 144 D N -0.183 120.229 120.400 0.020 0.000 2.248 144 D HA 0.509 5.146 4.640 -0.005 0.000 0.246 144 D C -1.264 175.094 176.300 0.097 0.000 1.027 144 D CA -1.908 52.130 54.000 0.064 0.000 0.853 144 D CB 2.145 42.997 40.800 0.086 0.000 1.243 144 D HN -0.077 nan 8.370 nan 0.000 0.462 145 P HA -0.108 nan 4.420 nan 0.000 0.229 145 P C 0.190 177.525 177.300 0.058 0.000 1.147 145 P CA 1.049 64.179 63.100 0.051 0.000 0.766 145 P CB 0.074 31.793 31.700 0.033 0.000 0.775 146 R N -4.132 116.418 120.500 0.083 0.000 2.518 146 R HA 0.152 4.489 4.340 -0.005 0.000 0.419 146 R C -0.283 176.063 176.300 0.077 0.000 0.902 146 R CA -0.545 55.594 56.100 0.065 0.000 1.146 146 R CB -0.808 29.525 30.300 0.054 0.000 1.652 146 R HN 0.017 nan 8.270 nan 0.000 0.555 147 Y N 2.184 122.486 120.300 0.003 0.000 2.584 147 Y HA 0.288 4.835 4.550 -0.005 0.000 0.351 147 Y C -0.419 175.445 175.900 -0.061 0.000 1.030 147 Y CA -0.537 57.566 58.100 0.006 0.000 1.332 147 Y CB 0.728 39.202 38.460 0.024 0.000 1.148 147 Y HN -0.136 nan 8.280 nan 0.000 0.528 148 V N 6.855 126.315 119.914 -0.757 0.000 2.432 148 V HA 0.065 4.182 4.120 -0.005 0.000 0.275 148 V C -0.176 175.140 176.094 -1.298 0.000 1.043 148 V CA -0.694 61.058 62.300 -0.914 0.000 0.925 148 V CB 1.201 32.443 31.823 -0.968 0.000 0.985 148 V HN 0.689 nan 8.190 nan 0.000 0.466 149 D N 3.774 123.643 120.400 -0.885 0.000 2.352 149 D HA 0.133 4.770 4.640 -0.005 0.000 0.245 149 D C 0.439 176.389 176.300 -0.582 0.000 1.224 149 D CA 0.100 53.780 54.000 -0.533 0.000 0.879 149 D CB 0.557 41.303 40.800 -0.091 0.000 1.057 149 D HN 0.515 nan 8.370 nan 0.000 0.491 150 Y N 2.365 122.388 120.300 -0.461 0.000 2.516 150 Y HA 0.079 4.625 4.550 -0.007 0.000 0.291 150 Y C 0.814 176.031 175.900 -1.139 0.000 1.131 150 Y CA 0.158 57.815 58.100 -0.739 0.000 1.281 150 Y CB -0.019 38.011 38.460 -0.716 0.000 1.013 150 Y HN 0.339 nan 8.280 nan 0.000 0.554 151 F N 1.948 121.683 119.950 -0.358 0.000 2.619 151 F HA 0.157 4.686 4.527 0.003 0.000 0.350 151 F C -0.055 175.570 175.800 -0.291 0.000 1.259 151 F CA -0.394 57.408 58.000 -0.330 0.000 1.204 151 F CB -0.543 38.422 39.000 -0.058 0.000 1.556 151 F HN -0.188 nan 8.300 nan 0.000 0.650 152 L N 4.133 125.126 121.223 -0.384 0.000 2.349 152 L HA 0.322 4.659 4.340 -0.005 0.000 0.275 152 L C -2.099 174.859 176.870 0.147 0.000 1.115 152 L CA -2.196 52.600 54.840 -0.073 0.000 0.820 152 L CB 0.284 42.319 42.059 -0.040 0.000 1.135 152 L HN 0.174 nan 8.230 nan 0.000 0.445 153 P HA 0.142 nan 4.420 nan 0.000 0.268 153 P C -0.686 176.697 177.300 0.139 0.000 1.205 153 P CA 0.225 63.398 63.100 0.121 0.000 0.771 153 P CB 0.542 32.283 31.700 0.068 0.000 0.858 154 I N 2.219 122.863 120.570 0.123 0.000 2.378 154 I HA 0.240 4.407 4.170 -0.005 0.000 0.291 154 I C -0.336 175.801 176.117 0.033 0.000 0.992 154 I CA -0.996 60.360 61.300 0.094 0.000 1.154 154 I CB 1.756 39.804 38.000 0.079 0.000 1.315 154 I HN -0.047 nan 8.210 nan 0.000 0.448 155 V N 6.004 125.935 119.914 0.028 0.000 2.350 155 V HA 0.631 4.748 4.120 -0.005 0.000 0.276 155 V C 0.374 176.437 176.094 -0.052 0.000 1.028 155 V CA -0.352 61.958 62.300 0.016 0.000 0.860 155 V CB 1.190 33.058 31.823 0.076 0.000 0.990 155 V HN 0.831 nan 8.190 nan 0.000 0.453 156 A N 3.451 126.218 122.820 -0.089 0.000 2.350 156 A HA 0.647 4.964 4.320 -0.005 0.000 0.324 156 A C -0.525 176.836 177.584 -0.371 0.000 1.118 156 A CA -0.608 51.300 52.037 -0.214 0.000 0.783 156 A CB 1.213 20.119 19.000 -0.157 0.000 1.236 156 A HN 0.718 nan 8.150 nan 0.000 0.457 157 D N 2.190 122.308 120.400 -0.470 0.000 2.336 157 D HA 0.424 5.061 4.640 -0.005 0.000 0.249 157 D C 0.679 176.757 176.300 -0.371 0.000 1.213 157 D CA 0.503 54.079 54.000 -0.706 0.000 0.870 157 D CB 1.164 41.854 40.800 -0.182 0.000 1.076 157 D HN 0.481 nan 8.370 nan 0.000 0.483 158 A N 4.376 126.897 122.820 -0.498 0.000 2.460 158 A HA 0.160 4.477 4.320 -0.005 0.000 0.258 158 A C 1.085 178.536 177.584 -0.222 0.000 1.300 158 A CA -0.022 51.769 52.037 -0.409 0.000 0.913 158 A CB -0.284 18.127 19.000 -0.982 0.000 1.031 158 A HN 0.765 nan 8.150 nan 0.000 0.512 159 E N -1.177 118.966 120.200 -0.095 0.000 3.439 159 E HA -0.360 3.987 4.350 -0.005 0.000 0.385 159 E C 0.946 177.512 176.600 -0.057 0.000 1.557 159 E CA 1.277 57.642 56.400 -0.059 0.000 1.684 159 E CB -1.258 28.324 29.700 -0.197 0.000 1.677 159 E HN 0.890 nan 8.360 nan 0.000 0.455 160 A N 0.799 123.539 122.820 -0.132 0.000 2.630 160 A HA 0.523 4.840 4.320 -0.005 0.000 0.290 160 A C 1.193 178.839 177.584 0.102 0.000 1.267 160 A CA 1.187 53.227 52.037 0.004 0.000 0.950 160 A CB 0.294 19.247 19.000 -0.079 0.000 1.144 160 A HN 1.137 nan 8.150 nan 0.000 0.527 161 G N -1.407 107.509 108.800 0.193 0.000 2.179 161 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.260 161 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.260 161 G C 0.395 175.495 174.900 0.334 0.000 0.977 161 G CA -0.049 45.275 45.100 0.374 0.000 0.641 161 G HN 1.045 nan 8.290 nan 0.000 0.533 162 F N -1.280 118.686 119.950 0.026 0.000 3.039 162 F HA 0.052 4.576 4.527 -0.005 0.000 0.287 162 F C 1.702 177.504 175.800 0.003 0.000 0.956 162 F CA 2.211 60.201 58.000 -0.016 0.000 0.971 162 F CB -1.291 37.691 39.000 -0.030 0.000 0.943 162 F HN 1.811 nan 8.300 nan 0.000 0.766 163 G N -1.096 107.743 108.800 0.064 0.000 2.204 163 G HA2 0.413 4.370 3.960 -0.005 0.000 0.153 163 G HA3 0.413 4.370 3.960 -0.005 0.000 0.153 163 G C 0.296 175.222 174.900 0.043 0.000 1.295 163 G CA -0.163 44.969 45.100 0.055 0.000 1.257 163 G HN 0.924 nan 8.290 nan 0.000 0.495 164 G N -1.026 107.802 108.800 0.046 0.000 2.510 164 G HA2 0.616 4.573 3.960 -0.005 0.000 0.280 164 G HA3 0.616 4.573 3.960 -0.005 0.000 0.280 164 G C 1.632 176.553 174.900 0.036 0.000 1.386 164 G CA 1.590 46.706 45.100 0.027 0.000 1.047 164 G HN 1.835 nan 8.290 nan 0.000 0.527 165 V N -1.599 118.321 119.914 0.010 0.000 2.490 165 V HA -0.063 4.054 4.120 -0.005 0.000 0.250 165 V C 2.548 178.674 176.094 0.054 0.000 1.061 165 V CA 1.522 63.826 62.300 0.007 0.000 1.064 165 V CB -0.875 30.929 31.823 -0.030 0.000 0.670 165 V HN 0.488 nan 8.190 nan 0.000 0.461 166 L N 0.542 121.788 121.223 0.037 0.000 2.156 166 L HA -0.028 4.309 4.340 -0.005 0.000 0.208 166 L C 2.482 179.440 176.870 0.148 0.000 1.095 166 L CA 1.838 56.713 54.840 0.060 0.000 0.770 166 L CB -0.790 41.267 42.059 -0.004 0.000 0.914 166 L HN 0.372 nan 8.230 nan 0.000 0.439 167 N N 0.453 119.229 118.700 0.127 0.000 2.142 167 N HA -0.124 4.613 4.740 -0.005 0.000 0.186 167 N C 1.936 177.572 175.510 0.210 0.000 1.023 167 N CA 1.288 54.432 53.050 0.156 0.000 0.852 167 N CB -0.191 38.388 38.487 0.154 0.000 0.998 167 N HN 0.274 nan 8.380 nan 0.000 0.424 168 A N 0.073 123.021 122.820 0.214 0.000 1.929 168 A HA -0.067 4.250 4.320 -0.005 0.000 0.216 168 A C 1.947 179.677 177.584 0.244 0.000 1.176 168 A CA 0.733 52.936 52.037 0.277 0.000 0.628 168 A CB -0.815 18.262 19.000 0.128 0.000 0.816 168 A HN 0.348 nan 8.150 nan 0.000 0.444 169 F N 0.886 120.866 119.950 0.051 0.000 2.102 169 F HA -0.152 4.372 4.527 -0.005 0.000 0.298 169 F C 2.305 178.139 175.800 0.058 0.000 1.105 169 F CA 2.078 60.096 58.000 0.030 0.000 1.239 169 F CB 0.034 39.029 39.000 -0.008 0.000 0.991 169 F HN 0.188 nan 8.300 nan 0.000 0.474 170 E N 0.165 120.509 120.200 0.240 0.000 2.106 170 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 170 E C 2.177 178.805 176.600 0.047 0.000 0.984 170 E CA 0.952 57.426 56.400 0.123 0.000 0.806 170 E CB -0.726 29.057 29.700 0.138 0.000 0.750 170 E HN 0.401 nan 8.360 nan 0.000 0.458 171 L N 0.398 121.678 121.223 0.095 0.000 2.109 171 L HA -0.081 4.256 4.340 -0.005 0.000 0.207 171 L C 2.273 179.180 176.870 0.061 0.000 1.086 171 L CA 1.395 56.282 54.840 0.078 0.000 0.760 171 L CB -0.526 41.621 42.059 0.148 0.000 0.910 171 L HN 0.057 nan 8.230 nan 0.000 0.437 172 M N -0.116 119.544 119.600 0.100 0.000 2.117 172 M HA -0.226 4.251 4.480 -0.005 0.000 0.262 172 M C 2.289 178.558 176.300 -0.052 0.000 1.065 172 M CA 1.860 57.200 55.300 0.067 0.000 1.114 172 M CB -0.580 32.044 32.600 0.039 0.000 1.361 172 M HN 0.282 nan 8.290 nan 0.000 0.408 173 K N -0.665 119.650 120.400 -0.143 0.000 2.057 173 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 173 K C 1.788 178.350 176.600 -0.063 0.000 1.049 173 K CA 1.563 57.764 56.287 -0.143 0.000 0.931 173 K CB -0.263 32.131 32.500 -0.176 0.000 0.714 173 K HN 0.410 nan 8.250 nan 0.000 0.440 174 A N 1.007 123.803 122.820 -0.040 0.000 1.930 174 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 174 A C 2.095 179.663 177.584 -0.027 0.000 1.175 174 A CA 1.217 53.237 52.037 -0.029 0.000 0.627 174 A CB -0.321 18.663 19.000 -0.028 0.000 0.815 174 A HN 0.272 nan 8.150 nan 0.000 0.443 175 M N -0.479 119.106 119.600 -0.024 0.000 2.117 175 M HA -0.054 4.423 4.480 -0.005 0.000 0.262 175 M C 2.156 178.450 176.300 -0.011 0.000 1.065 175 M CA 1.349 56.636 55.300 -0.022 0.000 1.114 175 M CB -1.077 31.512 32.600 -0.018 0.000 1.361 175 M HN 0.422 nan 8.290 nan 0.000 0.408 176 I N -0.089 120.475 120.570 -0.010 0.000 2.202 176 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 176 I C 2.242 178.356 176.117 -0.005 0.000 1.091 176 I CA 1.191 62.490 61.300 -0.002 0.000 1.368 176 I CB -0.410 37.584 38.000 -0.009 0.000 1.058 176 I HN 0.353 nan 8.210 nan 0.000 0.410 177 E N 0.919 121.111 120.200 -0.014 0.000 2.160 177 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 177 E C 2.158 178.754 176.600 -0.007 0.000 0.991 177 E CA 1.285 57.679 56.400 -0.011 0.000 0.810 177 E CB -0.148 29.543 29.700 -0.015 0.000 0.742 177 E HN 0.515 nan 8.360 nan 0.000 0.466 178 A N 0.116 122.931 122.820 -0.009 0.000 2.167 178 A HA 0.183 4.500 4.320 -0.005 0.000 0.214 178 A C 1.673 179.262 177.584 0.008 0.000 1.151 178 A CA 0.970 53.003 52.037 -0.007 0.000 0.735 178 A CB -0.046 18.941 19.000 -0.021 0.000 0.802 178 A HN 0.338 nan 8.150 nan 0.000 0.467 179 G N -2.127 106.682 108.800 0.015 0.000 2.135 179 G HA2 0.202 4.159 3.960 -0.005 0.000 0.183 179 G HA3 0.202 4.159 3.960 -0.005 0.000 0.183 179 G C 0.246 175.174 174.900 0.047 0.000 1.004 179 G CA 0.109 45.230 45.100 0.036 0.000 0.677 179 G HN 1.438 nan 8.290 nan 0.000 0.512 180 A N -0.192 122.644 122.820 0.027 0.000 2.371 180 A HA 0.844 5.161 4.320 -0.005 0.000 0.257 180 A C 1.464 179.074 177.584 0.044 0.000 1.089 180 A CA 0.914 52.968 52.037 0.028 0.000 0.794 180 A CB 0.902 19.903 19.000 0.001 0.000 1.029 180 A HN 1.724 nan 8.150 nan 0.000 0.488 181 A N 1.277 124.127 122.820 0.050 0.000 2.095 181 A HA 0.587 4.904 4.320 -0.005 0.000 0.212 181 A C 0.998 178.612 177.584 0.051 0.000 1.162 181 A CA 1.255 53.325 52.037 0.055 0.000 0.753 181 A CB -0.158 18.877 19.000 0.059 0.000 0.840 181 A HN 2.178 nan 8.150 nan 0.000 0.468 182 A N -1.242 121.600 122.820 0.037 0.000 2.574 182 A HA 0.617 4.934 4.320 -0.005 0.000 0.297 182 A C -1.321 176.296 177.584 0.055 0.000 1.062 182 A CA -0.355 51.715 52.037 0.053 0.000 0.686 182 A CB 1.173 20.176 19.000 0.005 0.000 1.285 182 A HN 0.491 nan 8.150 nan 0.000 0.403 183 V N 2.025 122.002 119.914 0.105 0.000 2.789 183 V HA 0.613 4.730 4.120 -0.005 0.000 0.311 183 V C -0.871 175.323 176.094 0.166 0.000 1.073 183 V CA -0.607 61.723 62.300 0.049 0.000 0.921 183 V CB 2.089 33.926 31.823 0.024 0.000 1.009 183 V HN 1.213 nan 8.190 nan 0.000 0.426 184 H N 1.520 120.634 119.070 0.073 0.000 2.495 184 H HA 0.805 5.358 4.556 -0.005 0.000 0.348 184 H C -1.705 173.609 175.328 -0.024 0.000 1.113 184 H CA -1.073 55.097 56.048 0.203 0.000 1.195 184 H CB 1.191 31.224 29.762 0.452 0.000 1.521 184 H HN 0.353 nan 8.280 nan 0.000 0.509 185 F N 1.210 121.328 119.950 0.279 0.000 2.508 185 F HA 0.349 4.872 4.527 -0.006 0.000 0.325 185 F C 0.323 176.167 175.800 0.073 0.000 1.090 185 F CA -0.839 57.241 58.000 0.134 0.000 0.945 185 F CB 2.048 41.072 39.000 0.040 0.000 1.156 185 F HN 0.806 nan 8.300 nan 0.000 0.463 186 E N 0.120 120.426 120.200 0.177 0.000 2.320 186 E HA 0.371 4.718 4.350 -0.005 0.000 0.264 186 E C -1.096 175.492 176.600 -0.020 0.000 0.923 186 E CA -0.773 55.641 56.400 0.023 0.000 0.796 186 E CB 1.896 31.572 29.700 -0.040 0.000 1.262 186 E HN 0.578 nan 8.360 nan 0.000 0.428 187 D N 0.079 120.455 120.400 -0.040 0.000 2.368 187 D HA -0.012 4.625 4.640 -0.005 0.000 0.218 187 D C 0.031 176.311 176.300 -0.034 0.000 1.112 187 D CA -0.131 53.854 54.000 -0.025 0.000 0.834 187 D CB -0.040 40.802 40.800 0.070 0.000 0.953 187 D HN 0.497 nan 8.370 nan 0.000 0.505 188 Q N -0.091 119.672 119.800 -0.061 0.000 2.214 188 Q HA 0.451 4.788 4.340 -0.005 0.000 0.251 188 Q C -0.531 175.412 176.000 -0.096 0.000 0.936 188 Q CA -0.878 54.874 55.803 -0.085 0.000 0.894 188 Q CB 1.861 30.541 28.738 -0.097 0.000 1.252 188 Q HN 0.073 nan 8.270 nan 0.000 0.448 189 L N 2.689 123.844 121.223 -0.114 0.000 2.360 189 L HA 0.362 4.699 4.340 -0.005 0.000 0.265 189 L C 0.693 177.487 176.870 -0.126 0.000 1.066 189 L CA -0.447 54.323 54.840 -0.117 0.000 0.929 189 L CB 0.688 42.686 42.059 -0.101 0.000 1.306 189 L HN 1.084 nan 8.230 nan 0.000 0.434 190 A N 1.302 124.041 122.820 -0.134 0.000 2.024 190 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 190 A C 2.248 179.761 177.584 -0.118 0.000 1.164 190 A CA 1.919 53.882 52.037 -0.124 0.000 0.643 190 A CB -0.235 18.685 19.000 -0.133 0.000 0.806 190 A HN 0.751 nan 8.150 nan 0.000 0.451 191 S N -1.043 114.580 115.700 -0.128 0.000 2.507 191 S HA 0.028 4.495 4.470 -0.005 0.000 0.235 191 S C 0.783 175.355 174.600 -0.047 0.000 0.988 191 S CA 1.173 59.312 58.200 -0.100 0.000 0.944 191 S CB -0.198 62.938 63.200 -0.105 0.000 0.762 191 S HN 0.384 nan 8.310 nan 0.000 0.526 192 V N 1.805 121.696 119.914 -0.037 0.000 2.991 192 V HA 0.229 4.346 4.120 -0.005 0.000 0.355 192 V C 0.357 176.453 176.094 0.003 0.000 1.384 192 V CA -0.806 61.514 62.300 0.034 0.000 1.171 192 V CB -0.533 31.362 31.823 0.120 0.000 1.190 192 V HN 0.574 nan 8.190 nan 0.000 0.540 193 K N 1.531 121.903 120.400 -0.047 0.000 2.511 193 K HA 0.043 4.360 4.320 -0.005 0.000 0.280 193 K C 0.062 176.655 176.600 -0.012 0.000 1.008 193 K CA 0.066 56.315 56.287 -0.064 0.000 1.050 193 K CB 0.886 33.350 32.500 -0.060 0.000 0.889 193 K HN 0.303 nan 8.250 nan 0.000 0.484 194 K N 3.642 124.033 120.400 -0.014 0.000 2.298 194 K HA 0.070 4.387 4.320 -0.005 0.000 0.280 194 K C -0.349 176.211 176.600 -0.067 0.000 1.032 194 K CA -0.818 55.485 56.287 0.027 0.000 0.958 194 K CB 0.360 32.903 32.500 0.072 0.000 0.978 194 K HN 0.857 nan 8.250 nan 0.000 0.472 195 C N 2.267 121.501 119.300 -0.109 0.000 2.351 195 C HA 0.882 5.339 4.460 -0.005 0.000 0.359 195 C C 1.171 175.975 174.990 -0.311 0.000 1.193 195 C CA 0.027 58.966 59.018 -0.131 0.000 2.270 195 C CB -0.083 27.622 27.740 -0.058 0.000 2.369 195 C HN 1.133 nan 8.230 nan 0.000 0.553 196 G N 1.119 109.832 108.800 -0.146 0.000 2.556 196 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.283 196 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.283 196 G C -0.100 174.789 174.900 -0.017 0.000 1.177 196 G CA 0.480 45.568 45.100 -0.019 0.000 0.978 196 G HN 1.719 nan 8.290 nan 0.000 0.554 197 H N -0.420 118.661 119.070 0.018 0.000 4.239 197 H HA 0.059 4.613 4.556 -0.005 0.000 0.245 197 H C 1.566 176.906 175.328 0.019 0.000 0.548 197 H CA 1.423 57.481 56.048 0.016 0.000 1.220 197 H CB -1.533 28.238 29.762 0.014 0.000 1.400 197 H HN 1.449 nan 8.280 nan 0.000 0.925 198 M N -0.939 118.710 119.600 0.081 0.000 2.632 198 M HA -0.158 4.319 4.480 -0.005 0.000 0.184 198 M C 0.466 176.776 176.300 0.016 0.000 0.976 198 M CA 0.906 56.234 55.300 0.046 0.000 0.612 198 M CB -0.935 31.701 32.600 0.061 0.000 1.181 198 M HN 0.819 nan 8.290 nan 0.000 0.840 199 G N -0.483 108.302 108.800 -0.025 0.000 2.971 199 G HA2 0.985 4.942 3.960 -0.005 0.000 0.235 199 G HA3 0.985 4.942 3.960 -0.005 0.000 0.235 199 G C 0.395 175.270 174.900 -0.041 0.000 1.351 199 G CA -0.106 44.962 45.100 -0.053 0.000 1.039 199 G HN 1.496 nan 8.290 nan 0.000 0.563 200 G N -1.187 107.580 108.800 -0.055 0.000 2.334 200 G HA2 0.307 4.264 3.960 -0.005 0.000 0.249 200 G HA3 0.307 4.264 3.960 -0.005 0.000 0.249 200 G C -0.942 173.906 174.900 -0.087 0.000 1.327 200 G CA -0.256 44.811 45.100 -0.056 0.000 0.979 200 G HN 0.923 nan 8.290 nan 0.000 0.471 201 K N -0.246 120.102 120.400 -0.087 0.000 2.326 201 K HA 0.607 4.924 4.320 -0.005 0.000 0.275 201 K C -0.511 175.991 176.600 -0.163 0.000 1.018 201 K CA -0.566 55.651 56.287 -0.116 0.000 0.962 201 K CB 1.960 34.403 32.500 -0.095 0.000 0.953 201 K HN 0.370 nan 8.250 nan 0.000 0.475 202 V N 4.627 124.407 119.914 -0.223 0.000 2.384 202 V HA 0.247 4.364 4.120 -0.005 0.000 0.287 202 V C 0.083 176.054 176.094 -0.205 0.000 1.020 202 V CA -0.906 61.208 62.300 -0.311 0.000 0.850 202 V CB 0.941 32.415 31.823 -0.582 0.000 0.987 202 V HN 0.640 nan 8.190 nan 0.000 0.436 203 L N 4.841 125.975 121.223 -0.147 0.000 2.439 203 L HA 0.642 4.979 4.340 -0.005 0.000 0.259 203 L C 0.166 177.002 176.870 -0.056 0.000 1.129 203 L CA -0.598 54.195 54.840 -0.078 0.000 0.803 203 L CB 1.538 43.572 42.059 -0.041 0.000 1.161 203 L HN 0.613 nan 8.230 nan 0.000 0.462 204 V N -1.497 118.407 119.914 -0.016 0.000 2.994 204 V HA 0.610 4.727 4.120 -0.005 0.000 0.318 204 V C -2.550 173.566 176.094 0.037 0.000 1.085 204 V CA -2.594 59.709 62.300 0.005 0.000 0.998 204 V CB 1.052 32.873 31.823 -0.002 0.000 1.063 204 V HN 0.506 nan 8.190 nan 0.000 0.447 205 P HA 0.188 nan 4.420 nan 0.000 0.267 205 P C 0.950 178.302 177.300 0.086 0.000 1.200 205 P CA 0.232 63.367 63.100 0.060 0.000 0.772 205 P CB 0.341 32.064 31.700 0.038 0.000 0.855 206 T N 0.707 115.340 114.554 0.133 0.000 2.665 206 T HA -0.240 4.107 4.350 -0.005 0.000 0.268 206 T C 1.700 176.453 174.700 0.088 0.000 1.035 206 T CA 1.737 63.935 62.100 0.164 0.000 1.151 206 T CB -0.497 68.462 68.868 0.152 0.000 0.862 206 T HN 0.463 nan 8.240 nan 0.000 0.438 207 Q N 1.097 120.914 119.800 0.029 0.000 2.096 207 Q HA -0.131 4.206 4.340 -0.005 0.000 0.204 207 Q C 2.122 178.094 176.000 -0.047 0.000 0.982 207 Q CA 1.755 57.543 55.803 -0.025 0.000 0.850 207 Q CB -0.278 28.452 28.738 -0.013 0.000 0.901 207 Q HN 0.635 nan 8.270 nan 0.000 0.422 208 E N -0.874 119.313 120.200 -0.023 0.000 2.077 208 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 208 E C 1.829 178.381 176.600 -0.080 0.000 0.989 208 E CA 0.888 57.263 56.400 -0.042 0.000 0.800 208 E CB -0.202 29.487 29.700 -0.018 0.000 0.746 208 E HN 0.463 nan 8.360 nan 0.000 0.452 209 A N 1.065 123.843 122.820 -0.071 0.000 1.969 209 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 209 A C 2.127 179.539 177.584 -0.287 0.000 1.169 209 A CA 0.884 52.816 52.037 -0.176 0.000 0.635 209 A CB -0.448 18.451 19.000 -0.168 0.000 0.810 209 A HN 0.128 nan 8.150 nan 0.000 0.445 210 I N -0.745 119.699 120.570 -0.210 0.000 2.252 210 I HA -0.276 3.891 4.170 -0.005 0.000 0.245 210 I C 2.678 178.585 176.117 -0.350 0.000 1.102 210 I CA 1.275 62.370 61.300 -0.342 0.000 1.385 210 I CB -0.384 37.384 38.000 -0.387 0.000 1.064 210 I HN 0.413 nan 8.210 nan 0.000 0.414 211 Q N 0.651 120.311 119.800 -0.233 0.000 2.226 211 Q HA -0.206 4.131 4.340 -0.005 0.000 0.204 211 Q C 2.103 177.991 176.000 -0.186 0.000 0.975 211 Q CA 1.252 56.949 55.803 -0.178 0.000 0.866 211 Q CB -0.016 28.654 28.738 -0.113 0.000 0.915 211 Q HN 0.455 nan 8.270 nan 0.000 0.440 212 K N 0.285 120.549 120.400 -0.227 0.000 2.155 212 K HA -0.063 4.254 4.320 -0.005 0.000 0.203 212 K C 1.968 178.293 176.600 -0.458 0.000 1.052 212 K CA 0.746 56.848 56.287 -0.309 0.000 0.948 212 K CB 0.043 32.375 32.500 -0.281 0.000 0.728 212 K HN 0.208 nan 8.250 nan 0.000 0.448 213 L N 0.507 121.505 121.223 -0.376 0.000 2.156 213 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 213 L C 2.237 179.010 176.870 -0.161 0.000 1.095 213 L CA 0.646 55.310 54.840 -0.293 0.000 0.770 213 L CB -0.303 41.646 42.059 -0.183 0.000 0.914 213 L HN -0.042 nan 8.230 nan 0.000 0.439 214 V N -0.024 119.802 119.914 -0.146 0.000 2.453 214 V HA -0.187 3.930 4.120 -0.005 0.000 0.247 214 V C 2.717 178.834 176.094 0.038 0.000 1.048 214 V CA 1.574 63.879 62.300 0.008 0.000 1.049 214 V CB -0.581 31.240 31.823 -0.003 0.000 0.672 214 V HN 0.441 nan 8.190 nan 0.000 0.457 215 A N 0.087 122.881 122.820 -0.043 0.000 1.933 215 A HA -0.089 4.228 4.320 -0.005 0.000 0.218 215 A C 2.381 179.988 177.584 0.037 0.000 1.175 215 A CA 2.011 54.073 52.037 0.041 0.000 0.628 215 A CB -0.627 18.378 19.000 0.008 0.000 0.814 215 A HN 0.547 nan 8.150 nan 0.000 0.444 216 A N -0.458 122.275 122.820 -0.145 0.000 1.929 216 A HA -0.037 4.280 4.320 -0.005 0.000 0.216 216 A C 2.159 179.745 177.584 0.002 0.000 1.176 216 A CA 1.793 53.765 52.037 -0.107 0.000 0.628 216 A CB -0.365 18.500 19.000 -0.226 0.000 0.816 216 A HN 0.455 nan 8.150 nan 0.000 0.444 217 R N -0.411 120.114 120.500 0.042 0.000 2.075 217 R HA -0.058 4.279 4.340 -0.005 0.000 0.232 217 R C 1.864 178.222 176.300 0.097 0.000 1.126 217 R CA 1.544 57.703 56.100 0.099 0.000 0.963 217 R CB -0.760 29.616 30.300 0.126 0.000 0.858 217 R HN 0.411 nan 8.270 nan 0.000 0.435 218 L N 0.143 121.408 121.223 0.071 0.000 2.017 218 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 218 L C 2.380 179.266 176.870 0.026 0.000 1.073 218 L CA 2.095 56.885 54.840 -0.084 0.000 0.745 218 L CB -1.095 40.859 42.059 -0.174 0.000 0.894 218 L HN 0.459 nan 8.230 nan 0.000 0.432 219 C N -0.286 118.997 119.300 -0.028 0.000 2.429 219 C HA -0.103 4.354 4.460 -0.005 0.000 0.277 219 C C 2.974 177.868 174.990 -0.161 0.000 1.262 219 C CA 0.943 59.731 59.018 -0.383 0.000 1.733 219 C CB -1.499 25.619 27.740 -1.037 0.000 2.010 219 C HN 0.678 nan 8.230 nan 0.000 0.483 220 A N 0.523 123.307 122.820 -0.061 0.000 1.908 220 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 220 A C 1.916 179.535 177.584 0.057 0.000 1.181 220 A CA 2.297 54.346 52.037 0.021 0.000 0.627 220 A CB -0.806 18.249 19.000 0.092 0.000 0.818 220 A HN 0.670 nan 8.150 nan 0.000 0.445 221 D N -0.363 120.079 120.400 0.071 0.000 2.144 221 D HA -0.081 4.556 4.640 -0.005 0.000 0.200 221 D C 2.087 178.443 176.300 0.093 0.000 0.978 221 D CA 1.323 55.396 54.000 0.122 0.000 0.833 221 D CB -0.362 40.564 40.800 0.210 0.000 0.961 221 D HN 0.234 nan 8.370 nan 0.000 0.470 222 V N 1.315 121.263 119.914 0.057 0.000 2.295 222 V HA -0.231 3.886 4.120 -0.005 0.000 0.246 222 V C 2.741 178.855 176.094 0.033 0.000 1.049 222 V CA 2.205 64.535 62.300 0.050 0.000 1.024 222 V CB -1.087 30.784 31.823 0.080 0.000 0.648 222 V HN 0.371 nan 8.190 nan 0.000 0.447 223 T N -1.898 112.665 114.554 0.015 0.000 2.962 223 T HA 0.083 4.430 4.350 -0.005 0.000 0.270 223 T C 1.581 176.298 174.700 0.028 0.000 1.088 223 T CA 1.209 63.315 62.100 0.011 0.000 1.127 223 T CB -0.082 68.781 68.868 -0.007 0.000 0.883 223 T HN 1.187 nan 8.240 nan 0.000 0.493 224 G N 0.257 109.087 108.800 0.050 0.000 2.137 224 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.237 224 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.237 224 G C -0.070 174.880 174.900 0.084 0.000 1.002 224 G CA -0.056 45.082 45.100 0.064 0.000 0.702 224 G HN 0.807 nan 8.290 nan 0.000 0.515 225 V N 1.222 121.192 119.914 0.094 0.000 2.459 225 V HA 0.557 4.674 4.120 -0.005 0.000 0.295 225 V C -1.420 174.775 176.094 0.168 0.000 1.029 225 V CA -1.347 61.013 62.300 0.101 0.000 0.874 225 V CB 2.075 33.937 31.823 0.064 0.000 0.985 225 V HN 0.148 nan 8.190 nan 0.000 0.438 226 P HA 0.129 nan 4.420 nan 0.000 0.220 226 P C 0.228 177.607 177.300 0.132 0.000 1.778 226 P CA -0.234 63.015 63.100 0.249 0.000 0.912 226 P CB -0.403 31.345 31.700 0.080 0.000 1.861 227 T N 1.930 116.583 114.554 0.164 0.000 2.934 227 T HA 0.069 4.416 4.350 -0.005 0.000 0.306 227 T C 0.649 175.441 174.700 0.154 0.000 1.042 227 T CA 0.352 62.531 62.100 0.132 0.000 1.145 227 T CB 0.202 69.144 68.868 0.123 0.000 0.982 227 T HN 0.018 nan 8.240 nan 0.000 0.544 228 L N 3.463 124.767 121.223 0.136 0.000 2.331 228 L HA 0.373 4.710 4.340 -0.005 0.000 0.278 228 L C 0.202 177.190 176.870 0.196 0.000 1.106 228 L CA 0.252 55.193 54.840 0.168 0.000 0.824 228 L CB 0.387 42.549 42.059 0.171 0.000 1.142 228 L HN 0.495 nan 8.230 nan 0.000 0.443 229 L N 4.282 125.646 121.223 0.236 0.000 2.287 229 L HA 0.533 4.870 4.340 -0.005 0.000 0.287 229 L C -0.988 176.059 176.870 0.296 0.000 1.022 229 L CA -0.662 54.343 54.840 0.276 0.000 0.814 229 L CB 1.565 43.782 42.059 0.263 0.000 1.217 229 L HN 0.283 nan 8.230 nan 0.000 0.420 230 V N 4.461 124.585 119.914 0.350 0.000 2.347 230 V HA 0.453 4.570 4.120 -0.005 0.000 0.280 230 V C 0.395 176.749 176.094 0.433 0.000 1.021 230 V CA -0.601 61.938 62.300 0.400 0.000 0.847 230 V CB 1.372 33.472 31.823 0.461 0.000 0.990 230 V HN 0.829 nan 8.190 nan 0.000 0.444 231 A N 5.879 128.925 122.820 0.376 0.000 2.252 231 A HA 0.701 5.018 4.320 -0.005 0.000 0.309 231 A C 0.111 177.896 177.584 0.336 0.000 1.285 231 A CA -0.486 51.731 52.037 0.299 0.000 0.900 231 A CB 0.301 19.452 19.000 0.252 0.000 1.157 231 A HN 0.869 nan 8.150 nan 0.000 0.536 232 R N 1.749 122.375 120.500 0.211 0.000 2.532 232 R HA 0.627 4.964 4.340 -0.005 0.000 0.295 232 R C -0.773 175.525 176.300 -0.003 0.000 0.968 232 R CA -0.116 55.989 56.100 0.009 0.000 0.916 232 R CB 1.462 31.546 30.300 -0.360 0.000 1.124 232 R HN 0.604 nan 8.270 nan 0.000 0.463 233 T N 1.405 115.926 114.554 -0.056 0.000 2.861 233 T HA 0.274 4.621 4.350 -0.005 0.000 0.287 233 T C -0.728 173.875 174.700 -0.162 0.000 1.003 233 T CA -0.648 61.468 62.100 0.026 0.000 0.977 233 T CB 1.372 70.335 68.868 0.159 0.000 0.996 233 T HN 0.707 nan 8.240 nan 0.000 0.448 234 D N 2.843 123.167 120.400 -0.127 0.000 2.424 234 D HA 0.358 4.995 4.640 -0.005 0.000 0.220 234 D C 1.575 177.804 176.300 -0.118 0.000 1.150 234 D CA -0.050 53.855 54.000 -0.158 0.000 0.831 234 D CB 0.363 41.078 40.800 -0.142 0.000 0.981 234 D HN 0.576 nan 8.370 nan 0.000 0.500 235 A N 0.276 123.036 122.820 -0.100 0.000 2.168 235 A HA -0.140 4.177 4.320 -0.005 0.000 0.215 235 A C 1.797 179.311 177.584 -0.115 0.000 1.152 235 A CA 0.918 52.890 52.037 -0.108 0.000 0.716 235 A CB -0.130 18.795 19.000 -0.124 0.000 0.794 235 A HN 0.147 nan 8.150 nan 0.000 0.465 236 D N -0.033 120.296 120.400 -0.118 0.000 2.144 236 D HA 0.009 4.646 4.640 -0.005 0.000 0.200 236 D C 1.710 177.963 176.300 -0.078 0.000 0.978 236 D CA 1.654 55.594 54.000 -0.099 0.000 0.833 236 D CB -0.046 40.680 40.800 -0.122 0.000 0.961 236 D HN 0.320 nan 8.370 nan 0.000 0.470 237 A N -0.618 122.151 122.820 -0.085 0.000 2.229 237 A HA 0.616 4.933 4.320 -0.005 0.000 0.211 237 A C 1.096 178.643 177.584 -0.061 0.000 1.193 237 A CA 0.382 52.379 52.037 -0.066 0.000 0.879 237 A CB 0.090 19.049 19.000 -0.069 0.000 0.911 237 A HN 0.248 nan 8.150 nan 0.000 0.492 238 A N 1.555 124.331 122.820 -0.073 0.000 2.409 238 A HA 0.464 4.781 4.320 -0.005 0.000 0.267 238 A C -0.038 177.512 177.584 -0.056 0.000 1.127 238 A CA 0.195 52.188 52.037 -0.072 0.000 0.795 238 A CB 0.014 18.962 19.000 -0.088 0.000 1.061 238 A HN 0.375 nan 8.150 nan 0.000 0.502 239 D N 1.882 122.256 120.400 -0.043 0.000 2.593 239 D HA 0.346 4.983 4.640 -0.005 0.000 0.241 239 D C -0.450 175.841 176.300 -0.015 0.000 1.257 239 D CA 0.055 54.042 54.000 -0.020 0.000 0.828 239 D CB -0.308 40.489 40.800 -0.005 0.000 1.049 239 D HN 0.313 nan 8.370 nan 0.000 0.490 240 L N 0.121 121.319 121.223 -0.042 0.000 2.422 240 L HA 0.578 4.915 4.340 -0.005 0.000 0.264 240 L C -0.988 175.842 176.870 -0.067 0.000 0.984 240 L CA -1.048 53.766 54.840 -0.044 0.000 0.819 240 L CB 2.952 44.934 42.059 -0.128 0.000 1.330 240 L HN -0.008 nan 8.230 nan 0.000 0.410 241 I N 0.238 120.821 120.570 0.023 0.000 2.730 241 I HA 0.270 4.437 4.170 -0.005 0.000 0.298 241 I C 1.094 177.294 176.117 0.139 0.000 1.089 241 I CA -0.254 61.070 61.300 0.039 0.000 1.041 241 I CB 2.681 40.724 38.000 0.072 0.000 1.235 241 I HN 0.832 nan 8.210 nan 0.000 0.423 242 T N 1.167 115.786 114.554 0.108 0.000 3.023 242 T HA 0.111 4.458 4.350 -0.005 0.000 0.266 242 T C 0.618 175.543 174.700 0.376 0.000 1.093 242 T CA 0.511 62.777 62.100 0.277 0.000 1.129 242 T CB -0.019 68.948 68.868 0.164 0.000 0.899 242 T HN 0.450 nan 8.240 nan 0.000 0.491 243 S N 0.683 116.516 115.700 0.221 0.000 2.587 243 S HA 0.419 4.886 4.470 -0.005 0.000 0.269 243 S C -1.618 172.836 174.600 -0.242 0.000 1.154 243 S CA -0.315 57.927 58.200 0.070 0.000 0.824 243 S CB 1.627 64.875 63.200 0.080 0.000 1.118 243 S HN 0.407 nan 8.310 nan 0.000 0.462 244 D N 0.651 120.730 120.400 -0.535 0.000 2.501 244 D HA 0.102 4.739 4.640 -0.005 0.000 0.226 244 D C 1.752 177.925 176.300 -0.212 0.000 1.198 244 D CA 0.132 53.851 54.000 -0.468 0.000 0.830 244 D CB -0.985 39.339 40.800 -0.793 0.000 1.014 244 D HN 0.484 nan 8.370 nan 0.000 0.496 245 C N -1.081 118.148 119.300 -0.118 0.000 2.432 245 C HA 0.026 4.483 4.460 -0.005 0.000 0.282 245 C C 0.709 175.689 174.990 -0.017 0.000 1.388 245 C CA -0.274 58.715 59.018 -0.048 0.000 1.777 245 C CB -0.805 26.926 27.740 -0.015 0.000 1.882 245 C HN 0.171 nan 8.230 nan 0.000 0.520 246 D N 1.501 121.900 120.400 -0.002 0.000 2.373 246 D HA 0.349 4.986 4.640 -0.005 0.000 0.227 246 D C -1.566 174.775 176.300 0.068 0.000 1.091 246 D CA -2.340 51.689 54.000 0.048 0.000 0.840 246 D CB 1.493 42.342 40.800 0.081 0.000 1.060 246 D HN 0.056 nan 8.370 nan 0.000 0.502 247 P HA -0.160 nan 4.420 nan 0.000 0.218 247 P C 1.079 178.442 177.300 0.105 0.000 1.146 247 P CA 0.805 63.943 63.100 0.063 0.000 0.813 247 P CB -0.046 31.689 31.700 0.058 0.000 0.778 248 Y N 0.926 121.247 120.300 0.036 0.000 2.403 248 Y HA -0.156 4.391 4.550 -0.004 0.000 0.291 248 Y C 1.261 177.224 175.900 0.106 0.000 1.143 248 Y CA 1.494 59.631 58.100 0.063 0.000 1.257 248 Y CB -0.432 38.069 38.460 0.068 0.000 0.984 248 Y HN -0.057 nan 8.280 nan 0.000 0.550 249 D N -1.339 119.158 120.400 0.162 0.000 2.360 249 D HA -0.045 4.592 4.640 -0.005 0.000 0.210 249 D C 2.245 178.604 176.300 0.099 0.000 1.047 249 D CA 0.908 55.010 54.000 0.170 0.000 0.854 249 D CB -0.134 40.767 40.800 0.167 0.000 0.936 249 D HN 0.462 nan 8.370 nan 0.000 0.514 250 S N 1.652 117.357 115.700 0.010 0.000 2.387 250 S HA -0.283 4.184 4.470 -0.005 0.000 0.230 250 S C 1.851 176.407 174.600 -0.073 0.000 1.035 250 S CA 1.438 59.620 58.200 -0.030 0.000 1.014 250 S CB -0.579 62.597 63.200 -0.039 0.000 0.836 250 S HN 0.528 nan 8.310 nan 0.000 0.466 251 E N 0.419 120.503 120.200 -0.195 0.000 2.265 251 E HA -0.102 4.245 4.350 -0.005 0.000 0.196 251 E C 1.240 177.574 176.600 -0.443 0.000 0.996 251 E CA 0.985 57.157 56.400 -0.380 0.000 0.832 251 E CB -0.594 28.744 29.700 -0.603 0.000 0.756 251 E HN 0.717 nan 8.360 nan 0.000 0.491 252 F N 1.007 120.973 119.950 0.027 0.000 2.749 252 F HA 0.318 4.843 4.527 -0.005 0.000 0.300 252 F C 0.888 176.729 175.800 0.068 0.000 1.103 252 F CA -0.378 57.680 58.000 0.097 0.000 1.342 252 F CB 0.407 39.435 39.000 0.046 0.000 1.098 252 F HN -0.118 nan 8.300 nan 0.000 0.586 253 I N 0.738 121.395 120.570 0.144 0.000 2.436 253 I HA -0.021 4.146 4.170 -0.005 0.000 0.289 253 I C 1.379 177.523 176.117 0.046 0.000 1.083 253 I CA 0.105 61.450 61.300 0.076 0.000 1.372 253 I CB 1.007 39.027 38.000 0.033 0.000 1.408 253 I HN 0.022 nan 8.210 nan 0.000 0.516 254 T N 4.722 119.253 114.554 -0.038 0.000 2.867 254 T HA -0.046 4.301 4.350 -0.005 0.000 0.268 254 T C 1.541 176.267 174.700 0.043 0.000 1.057 254 T CA 1.537 63.596 62.100 -0.069 0.000 1.136 254 T CB -0.000 68.745 68.868 -0.205 0.000 0.874 254 T HN 1.056 nan 8.240 nan 0.000 0.466 255 G N 0.766 109.628 108.800 0.102 0.000 2.339 255 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.209 255 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.209 255 G C -0.054 174.919 174.900 0.121 0.000 1.015 255 G CA -0.218 44.961 45.100 0.131 0.000 0.635 255 G HN 0.538 nan 8.290 nan 0.000 0.499 256 E N 1.167 121.409 120.200 0.069 0.000 2.398 256 E HA 0.544 4.891 4.350 -0.005 0.000 0.263 256 E C 0.326 176.917 176.600 -0.015 0.000 1.046 256 E CA 0.081 56.494 56.400 0.023 0.000 0.908 256 E CB 0.811 30.518 29.700 0.012 0.000 0.963 256 E HN 0.296 nan 8.360 nan 0.000 0.431 257 R N 0.729 121.170 120.500 -0.098 0.000 2.750 257 R HA 0.310 4.647 4.340 -0.005 0.000 0.281 257 R C -0.159 176.063 176.300 -0.129 0.000 0.972 257 R CA -0.504 55.459 56.100 -0.228 0.000 0.912 257 R CB 2.044 32.098 30.300 -0.410 0.000 1.187 257 R HN 0.693 nan 8.270 nan 0.000 0.464 258 T N -2.034 112.448 114.554 -0.120 0.000 2.884 258 T HA 0.111 4.458 4.350 -0.005 0.000 0.277 258 T C 1.377 176.004 174.700 -0.122 0.000 0.976 258 T CA -0.427 61.642 62.100 -0.052 0.000 0.956 258 T CB 1.276 70.169 68.868 0.041 0.000 1.113 258 T HN 0.569 nan 8.240 nan 0.000 0.554 259 S N -0.180 115.476 115.700 -0.074 0.000 2.447 259 S HA -0.087 4.380 4.470 -0.005 0.000 0.233 259 S C 1.428 175.910 174.600 -0.196 0.000 1.006 259 S CA 0.736 58.874 58.200 -0.104 0.000 0.957 259 S CB -0.665 62.510 63.200 -0.042 0.000 0.773 259 S HN 0.788 nan 8.310 nan 0.000 0.507 260 E N 1.336 121.340 120.200 -0.327 0.000 2.358 260 E HA 0.300 4.647 4.350 -0.005 0.000 0.195 260 E C 1.503 177.739 176.600 -0.607 0.000 1.010 260 E CA 0.648 56.714 56.400 -0.556 0.000 0.856 260 E CB -0.488 28.592 29.700 -1.033 0.000 0.795 260 E HN 0.665 nan 8.360 nan 0.000 0.504 261 G N -0.484 108.019 108.800 -0.494 0.000 2.184 261 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.206 261 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.206 261 G C 0.068 174.765 174.900 -0.337 0.000 0.995 261 G CA -0.432 44.441 45.100 -0.379 0.000 0.651 261 G HN 0.236 nan 8.290 nan 0.000 0.511 262 F N -0.033 119.826 119.950 -0.151 0.000 2.450 262 F HA 0.615 5.139 4.527 -0.005 0.000 0.339 262 F C 0.722 176.407 175.800 -0.192 0.000 1.146 262 F CA -0.638 57.326 58.000 -0.060 0.000 1.267 262 F CB 0.450 39.448 39.000 -0.003 0.000 1.178 262 F HN -0.063 nan 8.300 nan 0.000 0.585 263 F N 1.180 121.258 119.950 0.214 0.000 2.458 263 F HA 0.444 4.968 4.527 -0.005 0.000 0.336 263 F C 0.323 176.163 175.800 0.067 0.000 1.114 263 F CA -1.066 56.997 58.000 0.105 0.000 0.987 263 F CB 1.069 40.115 39.000 0.077 0.000 1.130 263 F HN 0.243 nan 8.300 nan 0.000 0.458 264 R N 1.025 121.632 120.500 0.178 0.000 2.641 264 R HA 0.508 4.845 4.340 -0.005 0.000 0.269 264 R C 0.041 176.363 176.300 0.037 0.000 1.074 264 R CA -0.226 55.920 56.100 0.076 0.000 1.133 264 R CB 0.920 31.231 30.300 0.019 0.000 1.029 264 R HN 0.783 nan 8.270 nan 0.000 0.488 265 T N -1.959 112.586 114.554 -0.014 0.000 2.883 265 T HA 0.259 4.606 4.350 -0.005 0.000 0.296 265 T C -0.616 174.038 174.700 -0.078 0.000 1.117 265 T CA -1.007 61.077 62.100 -0.026 0.000 1.006 265 T CB 1.270 70.181 68.868 0.072 0.000 1.191 265 T HN 0.626 nan 8.240 nan 0.000 0.508 266 H N 0.881 120.050 119.070 0.165 0.000 2.969 266 H HA 0.604 5.157 4.556 -0.005 0.000 0.269 266 H C 0.859 176.259 175.328 0.120 0.000 1.223 266 H CA -0.040 56.098 56.048 0.149 0.000 1.400 266 H CB 0.198 30.071 29.762 0.185 0.000 1.500 266 H HN 0.927 nan 8.280 nan 0.000 0.486 267 A N 3.281 126.182 122.820 0.135 0.000 2.346 267 A HA 0.673 4.990 4.320 -0.005 0.000 0.252 267 A C 0.936 178.554 177.584 0.057 0.000 1.089 267 A CA 0.466 52.531 52.037 0.048 0.000 0.797 267 A CB 0.184 19.191 19.000 0.012 0.000 1.047 267 A HN 0.896 nan 8.150 nan 0.000 0.494 268 G N -1.231 107.572 108.800 0.005 0.000 2.359 268 G HA2 0.142 4.099 3.960 -0.005 0.000 0.303 268 G HA3 0.142 4.099 3.960 -0.005 0.000 0.303 268 G C 0.481 175.385 174.900 0.007 0.000 1.293 268 G CA -0.197 44.914 45.100 0.018 0.000 0.964 268 G HN 1.104 nan 8.290 nan 0.000 0.531 269 I N 0.581 121.175 120.570 0.039 0.000 2.454 269 I HA -0.077 4.090 4.170 -0.005 0.000 0.254 269 I C 2.430 178.606 176.117 0.098 0.000 1.156 269 I CA 2.041 63.387 61.300 0.077 0.000 1.433 269 I CB -0.140 37.923 38.000 0.105 0.000 1.082 269 I HN 0.745 nan 8.210 nan 0.000 0.432 270 E N 0.056 120.317 120.200 0.101 0.000 2.077 270 E HA -0.316 4.031 4.350 -0.005 0.000 0.193 270 E C 2.048 178.657 176.600 0.014 0.000 0.989 270 E CA 1.198 57.693 56.400 0.159 0.000 0.800 270 E CB -0.222 29.649 29.700 0.285 0.000 0.746 270 E HN 0.578 nan 8.360 nan 0.000 0.452 271 Q N 0.568 120.199 119.800 -0.282 0.000 2.119 271 Q HA -0.154 4.183 4.340 -0.005 0.000 0.201 271 Q C 2.178 177.961 176.000 -0.363 0.000 0.972 271 Q CA 1.280 56.554 55.803 -0.881 0.000 0.847 271 Q CB -0.094 28.174 28.738 -0.784 0.000 0.903 271 Q HN 0.255 nan 8.270 nan 0.000 0.433 272 A N 0.697 123.439 122.820 -0.131 0.000 1.902 272 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 272 A C 1.953 179.656 177.584 0.198 0.000 1.181 272 A CA 1.271 53.315 52.037 0.012 0.000 0.623 272 A CB -0.622 18.384 19.000 0.010 0.000 0.818 272 A HN 0.466 nan 8.150 nan 0.000 0.443 273 I N 0.179 120.871 120.570 0.202 0.000 2.226 273 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 273 I C 2.888 179.055 176.117 0.084 0.000 1.100 273 I CA 1.569 62.965 61.300 0.161 0.000 1.374 273 I CB -0.187 37.865 38.000 0.087 0.000 1.057 273 I HN 0.511 nan 8.210 nan 0.000 0.413 274 S N 0.790 116.522 115.700 0.054 0.000 2.402 274 S HA -0.128 4.339 4.470 -0.005 0.000 0.229 274 S C 2.232 176.895 174.600 0.104 0.000 1.021 274 S CA 0.695 58.967 58.200 0.119 0.000 0.974 274 S CB -0.100 63.177 63.200 0.128 0.000 0.800 274 S HN 0.256 nan 8.310 nan 0.000 0.484 275 R N 1.075 121.528 120.500 -0.078 0.000 2.073 275 R HA 0.165 4.502 4.340 -0.005 0.000 0.229 275 R C 2.703 178.678 176.300 -0.541 0.000 1.120 275 R CA 1.310 57.171 56.100 -0.399 0.000 0.967 275 R CB -1.901 28.209 30.300 -0.317 0.000 0.862 275 R HN 0.569 nan 8.270 nan 0.000 0.436 276 G N 1.337 110.084 108.800 -0.088 0.000 2.476 276 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 276 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 276 G C 1.592 176.503 174.900 0.018 0.000 1.164 276 G CA 0.610 45.761 45.100 0.086 0.000 0.768 276 G HN 0.219 nan 8.290 nan 0.000 0.560 277 L N 0.479 121.724 121.223 0.036 0.000 2.093 277 L HA -0.010 4.327 4.340 -0.005 0.000 0.208 277 L C 3.387 180.321 176.870 0.105 0.000 1.085 277 L CA 0.930 55.858 54.840 0.147 0.000 0.755 277 L CB -0.369 41.810 42.059 0.200 0.000 0.904 277 L HN 0.321 nan 8.230 nan 0.000 0.435 278 A N -0.593 122.206 122.820 -0.034 0.000 1.930 278 A HA -0.182 4.135 4.320 -0.005 0.000 0.217 278 A C 2.008 179.667 177.584 0.124 0.000 1.175 278 A CA 1.216 53.192 52.037 -0.102 0.000 0.627 278 A CB -0.706 18.055 19.000 -0.398 0.000 0.815 278 A HN 0.470 nan 8.150 nan 0.000 0.443 279 Y N -0.745 119.624 120.300 0.115 0.000 2.420 279 Y HA 0.099 4.646 4.550 -0.005 0.000 0.292 279 Y C 2.846 178.823 175.900 0.129 0.000 1.119 279 Y CA -0.020 58.177 58.100 0.162 0.000 1.229 279 Y CB -0.242 38.296 38.460 0.130 0.000 1.026 279 Y HN 0.339 nan 8.280 nan 0.000 0.554 280 A N 1.835 124.713 122.820 0.097 0.000 1.915 280 A HA -0.240 4.077 4.320 -0.005 0.000 0.220 280 A C -0.238 177.177 177.584 -0.281 0.000 1.198 280 A CA 2.130 54.066 52.037 -0.168 0.000 0.647 280 A CB -1.915 16.755 19.000 -0.551 0.000 0.825 280 A HN 0.295 nan 8.150 nan 0.000 0.456 281 P HA -0.063 nan 4.420 nan 0.000 0.233 281 P C 0.297 177.345 177.300 -0.420 0.000 1.167 281 P CA 0.985 63.828 63.100 -0.427 0.000 0.770 281 P CB -0.211 31.191 31.700 -0.497 0.000 0.837 282 Y N -0.723 119.567 120.300 -0.016 0.000 2.467 282 Y HA 0.513 5.059 4.550 -0.006 0.000 0.250 282 Y C 1.305 177.241 175.900 0.060 0.000 1.155 282 Y CA -0.378 57.727 58.100 0.007 0.000 1.249 282 Y CB 0.368 38.831 38.460 0.006 0.000 1.146 282 Y HN -0.089 nan 8.280 nan 0.000 0.524 283 A N -0.433 122.507 122.820 0.201 0.000 2.469 283 A HA 0.439 4.756 4.320 -0.005 0.000 0.299 283 A C -0.032 177.674 177.584 0.204 0.000 1.098 283 A CA -0.607 51.561 52.037 0.220 0.000 0.737 283 A CB 1.072 20.223 19.000 0.251 0.000 1.312 283 A HN 0.150 nan 8.150 nan 0.000 0.414 284 D N -0.346 120.200 120.400 0.242 0.000 2.305 284 D HA 0.162 4.799 4.640 -0.005 0.000 0.206 284 D C -0.369 176.083 176.300 0.253 0.000 0.974 284 D CA 1.215 55.379 54.000 0.273 0.000 0.871 284 D CB 0.251 41.253 40.800 0.337 0.000 0.947 284 D HN 0.261 nan 8.370 nan 0.000 0.516 285 L N 0.190 121.565 121.223 0.254 0.000 2.409 285 L HA 0.353 4.690 4.340 -0.005 0.000 0.262 285 L C -0.645 176.416 176.870 0.317 0.000 0.992 285 L CA -0.844 54.154 54.840 0.263 0.000 0.817 285 L CB 2.944 45.163 42.059 0.267 0.000 1.350 285 L HN -0.363 nan 8.230 nan 0.000 0.411 286 V N 0.993 121.108 119.914 0.335 0.000 2.555 286 V HA 0.534 4.651 4.120 -0.005 0.000 0.302 286 V C -1.491 174.922 176.094 0.531 0.000 1.038 286 V CA -0.481 62.063 62.300 0.408 0.000 0.887 286 V CB 1.937 33.973 31.823 0.356 0.000 0.991 286 V HN 0.758 nan 8.190 nan 0.000 0.434 287 W N 6.314 127.782 121.300 0.280 0.000 2.781 287 W HA 0.597 5.254 4.660 -0.005 0.000 0.333 287 W C -0.897 175.655 176.519 0.055 0.000 1.047 287 W CA -1.743 55.717 57.345 0.192 0.000 1.236 287 W CB 1.454 31.025 29.460 0.186 0.000 1.394 287 W HN 0.655 nan 8.180 nan 0.000 0.466 288 C N 7.799 127.155 119.300 0.093 0.000 2.258 288 C HA 0.378 4.835 4.460 -0.005 0.000 0.321 288 C C 0.266 175.057 174.990 -0.331 0.000 1.168 288 C CA -0.514 58.284 59.018 -0.366 0.000 1.531 288 C CB -0.473 26.626 27.740 -1.069 0.000 2.095 288 C HN 0.616 nan 8.230 nan 0.000 0.449 289 E N 3.456 123.349 120.200 -0.511 0.000 2.765 289 E HA 0.051 4.398 4.350 -0.005 0.000 0.256 289 E C 0.635 177.081 176.600 -0.256 0.000 0.935 289 E CA 0.989 57.144 56.400 -0.407 0.000 0.954 289 E CB 0.846 30.283 29.700 -0.439 0.000 0.908 289 E HN 0.906 nan 8.360 nan 0.000 0.500 290 T N -0.452 113.971 114.554 -0.219 0.000 2.916 290 T HA 0.471 4.818 4.350 -0.005 0.000 0.292 290 T C 0.558 175.169 174.700 -0.148 0.000 1.055 290 T CA -0.394 61.576 62.100 -0.218 0.000 1.009 290 T CB 1.533 70.221 68.868 -0.299 0.000 1.118 290 T HN 0.195 nan 8.240 nan 0.000 0.497 291 S N -0.467 115.166 115.700 -0.111 0.000 2.666 291 S HA 0.359 4.826 4.470 -0.005 0.000 0.239 291 S C 0.587 175.144 174.600 -0.071 0.000 1.031 291 S CA 0.129 58.299 58.200 -0.050 0.000 1.015 291 S CB -0.246 62.922 63.200 -0.055 0.000 0.981 291 S HN 1.305 nan 8.310 nan 0.000 0.547 292 T N -0.237 114.195 114.554 -0.202 0.000 2.900 292 T HA 0.613 4.960 4.350 -0.005 0.000 0.303 292 T C -3.539 170.895 174.700 -0.443 0.000 1.142 292 T CA -1.747 60.045 62.100 -0.513 0.000 1.007 292 T CB 1.866 70.491 68.868 -0.405 0.000 1.156 292 T HN -0.092 nan 8.240 nan 0.000 0.490 293 P HA 0.339 nan 4.420 nan 0.000 0.232 293 P C -1.202 176.073 177.300 -0.042 0.000 1.814 293 P CA 0.067 62.928 63.100 -0.399 0.000 1.085 293 P CB -0.024 30.939 31.700 -1.228 0.000 1.901 294 D N 2.694 123.132 120.400 0.062 0.000 2.473 294 D HA 0.148 4.785 4.640 -0.005 0.000 0.226 294 D C 1.304 177.639 176.300 0.058 0.000 1.089 294 D CA -0.533 53.491 54.000 0.040 0.000 0.883 294 D CB 0.843 41.633 40.800 -0.018 0.000 1.029 294 D HN 0.057 nan 8.370 nan 0.000 0.517 295 L N 2.464 123.704 121.223 0.028 0.000 2.127 295 L HA -0.153 4.184 4.340 -0.005 0.000 0.211 295 L C 2.071 178.913 176.870 -0.048 0.000 1.089 295 L CA 0.938 55.712 54.840 -0.111 0.000 0.757 295 L CB -0.058 41.906 42.059 -0.158 0.000 0.899 295 L HN 0.362 nan 8.230 nan 0.000 0.434 296 E N 0.380 120.575 120.200 -0.008 0.000 2.072 296 E HA -0.220 4.127 4.350 -0.005 0.000 0.191 296 E C 1.990 178.615 176.600 0.042 0.000 0.985 296 E CA 0.991 57.397 56.400 0.011 0.000 0.801 296 E CB -0.177 29.527 29.700 0.007 0.000 0.750 296 E HN 0.205 nan 8.360 nan 0.000 0.452 297 L N 0.095 121.346 121.223 0.047 0.000 2.083 297 L HA -0.033 4.304 4.340 -0.005 0.000 0.209 297 L C 2.097 179.057 176.870 0.149 0.000 1.083 297 L CA 2.011 56.900 54.840 0.082 0.000 0.752 297 L CB -0.911 41.180 42.059 0.053 0.000 0.899 297 L HN 0.181 nan 8.230 nan 0.000 0.433 298 A N -0.412 122.485 122.820 0.128 0.000 1.883 298 A HA -0.285 4.032 4.320 -0.005 0.000 0.217 298 A C 2.527 180.304 177.584 0.321 0.000 1.186 298 A CA 1.969 54.130 52.037 0.206 0.000 0.624 298 A CB -0.678 18.276 19.000 -0.077 0.000 0.822 298 A HN 0.494 nan 8.150 nan 0.000 0.444 299 R N -0.617 119.985 120.500 0.170 0.000 2.083 299 R HA -0.189 4.148 4.340 -0.005 0.000 0.237 299 R C 2.438 178.813 176.300 0.126 0.000 1.137 299 R CA 1.914 58.096 56.100 0.138 0.000 0.951 299 R CB -0.294 30.043 30.300 0.061 0.000 0.851 299 R HN 0.524 nan 8.270 nan 0.000 0.434 300 R N -0.571 120.002 120.500 0.123 0.000 2.083 300 R HA -0.190 4.147 4.340 -0.005 0.000 0.237 300 R C 2.136 178.508 176.300 0.121 0.000 1.137 300 R CA 2.059 58.220 56.100 0.102 0.000 0.951 300 R CB -0.560 29.799 30.300 0.099 0.000 0.851 300 R HN 0.297 nan 8.270 nan 0.000 0.434 301 F N 0.792 120.788 119.950 0.075 0.000 2.095 301 F HA -0.147 4.376 4.527 -0.005 0.000 0.298 301 F C 2.072 177.878 175.800 0.011 0.000 1.104 301 F CA 1.659 59.704 58.000 0.075 0.000 1.232 301 F CB -0.601 38.487 39.000 0.147 0.000 0.987 301 F HN 0.150 nan 8.300 nan 0.000 0.475 302 A N -0.017 122.842 122.820 0.065 0.000 1.877 302 A HA -0.244 4.073 4.320 -0.005 0.000 0.216 302 A C 2.138 179.516 177.584 -0.345 0.000 1.186 302 A CA 1.852 53.719 52.037 -0.284 0.000 0.620 302 A CB -0.984 17.909 19.000 -0.179 0.000 0.822 302 A HN 0.596 nan 8.150 nan 0.000 0.443 303 Q N -0.664 119.071 119.800 -0.108 0.000 2.096 303 Q HA -0.168 4.169 4.340 -0.005 0.000 0.204 303 Q C 2.418 178.363 176.000 -0.092 0.000 0.982 303 Q CA 1.500 57.276 55.803 -0.045 0.000 0.850 303 Q CB -0.419 28.318 28.738 -0.000 0.000 0.901 303 Q HN 0.702 nan 8.270 nan 0.000 0.422 304 A N 0.926 123.656 122.820 -0.151 0.000 1.902 304 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 304 A C 1.994 179.462 177.584 -0.194 0.000 1.181 304 A CA 1.134 53.078 52.037 -0.156 0.000 0.623 304 A CB -0.429 18.475 19.000 -0.161 0.000 0.818 304 A HN 0.240 nan 8.150 nan 0.000 0.443 305 I N -0.224 120.126 120.570 -0.367 0.000 2.202 305 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 305 I C 2.175 178.268 176.117 -0.039 0.000 1.091 305 I CA 1.700 62.845 61.300 -0.258 0.000 1.368 305 I CB -1.917 35.819 38.000 -0.440 0.000 1.058 305 I HN 0.498 nan 8.210 nan 0.000 0.410 306 H N 0.573 119.603 119.070 -0.067 0.000 2.457 306 H HA 0.007 4.560 4.556 -0.005 0.000 0.294 306 H C 2.252 177.553 175.328 -0.045 0.000 1.064 306 H CA 0.801 56.830 56.048 -0.031 0.000 1.330 306 H CB 0.156 29.890 29.762 -0.046 0.000 1.395 306 H HN 0.342 nan 8.280 nan 0.000 0.541 307 A N 1.209 124.055 122.820 0.043 0.000 1.978 307 A HA -0.174 4.143 4.320 -0.005 0.000 0.220 307 A C 1.947 179.493 177.584 -0.065 0.000 1.170 307 A CA 1.462 53.493 52.037 -0.010 0.000 0.636 307 A CB 0.006 18.989 19.000 -0.028 0.000 0.810 307 A HN 0.198 nan 8.150 nan 0.000 0.448 308 K N -1.942 118.391 120.400 -0.111 0.000 2.244 308 K HA 0.139 4.456 4.320 -0.005 0.000 0.200 308 K C -0.559 175.737 176.600 -0.507 0.000 1.052 308 K CA 0.605 56.693 56.287 -0.333 0.000 0.980 308 K CB 0.021 32.267 32.500 -0.424 0.000 0.838 308 K HN 0.558 nan 8.250 nan 0.000 0.481 309 Y N 1.990 122.317 120.300 0.046 0.000 2.787 309 Y HA 0.295 4.843 4.550 -0.005 0.000 0.352 309 Y C -2.474 173.488 175.900 0.104 0.000 1.027 309 Y CA -2.722 55.417 58.100 0.066 0.000 1.219 309 Y CB 1.075 39.577 38.460 0.070 0.000 1.110 309 Y HN -0.075 nan 8.280 nan 0.000 0.614 310 P HA 0.066 nan 4.420 nan 0.000 0.265 310 P C 1.065 178.340 177.300 -0.042 0.000 1.193 310 P CA 1.345 64.449 63.100 0.007 0.000 0.765 310 P CB 0.921 32.608 31.700 -0.022 0.000 0.823 311 G N 1.451 110.073 108.800 -0.297 0.000 2.212 311 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.266 311 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.266 311 G C 0.414 175.293 174.900 -0.036 0.000 0.978 311 G CA 0.366 45.336 45.100 -0.217 0.000 0.632 311 G HN 0.670 nan 8.290 nan 0.000 0.537 312 K N 0.964 121.454 120.400 0.151 0.000 2.530 312 K HA 0.304 4.621 4.320 -0.005 0.000 0.280 312 K C 0.922 177.652 176.600 0.217 0.000 1.004 312 K CA 0.091 56.509 56.287 0.218 0.000 1.071 312 K CB -0.070 32.587 32.500 0.261 0.000 0.876 312 K HN 0.340 nan 8.250 nan 0.000 0.487 313 L N 5.949 127.250 121.223 0.130 0.000 2.380 313 L HA 0.236 4.573 4.340 -0.005 0.000 0.273 313 L C -0.016 176.943 176.870 0.149 0.000 1.138 313 L CA -0.267 54.629 54.840 0.093 0.000 0.832 313 L CB 0.216 42.293 42.059 0.030 0.000 1.124 313 L HN 0.496 nan 8.230 nan 0.000 0.454 314 L N 2.668 123.969 121.223 0.130 0.000 2.341 314 L HA 0.834 5.171 4.340 -0.005 0.000 0.267 314 L C -0.219 176.860 176.870 0.349 0.000 1.009 314 L CA -0.688 54.271 54.840 0.198 0.000 0.819 314 L CB 1.965 43.966 42.059 -0.096 0.000 1.323 314 L HN 0.654 nan 8.230 nan 0.000 0.425 315 A N 1.085 124.173 122.820 0.448 0.000 2.356 315 A HA 0.754 5.071 4.320 -0.005 0.000 0.323 315 A C -1.942 175.788 177.584 0.243 0.000 1.119 315 A CA -0.394 51.857 52.037 0.357 0.000 0.790 315 A CB 1.539 20.743 19.000 0.341 0.000 1.273 315 A HN 0.642 nan 8.150 nan 0.000 0.452 316 Y N 2.428 122.581 120.300 -0.244 0.000 2.421 316 Y HA 0.492 5.039 4.550 -0.005 0.000 0.339 316 Y C -0.441 174.929 175.900 -0.884 0.000 0.996 316 Y CA -0.757 57.087 58.100 -0.426 0.000 1.046 316 Y CB 1.607 39.806 38.460 -0.436 0.000 1.226 316 Y HN 0.913 nan 8.280 nan 0.000 0.445 317 N N 4.138 122.174 118.700 -1.105 0.000 2.545 317 N HA 0.748 5.485 4.740 -0.005 0.000 0.289 317 N C -1.502 173.696 175.510 -0.521 0.000 1.279 317 N CA -0.479 51.933 53.050 -1.064 0.000 0.824 317 N CB 2.192 40.195 38.487 -0.808 0.000 1.395 317 N HN 0.819 nan 8.380 nan 0.000 0.526 318 C N -1.884 117.227 119.300 -0.315 0.000 3.284 318 C HA 0.536 4.993 4.460 -0.005 0.000 0.338 318 C C 1.570 176.469 174.990 -0.150 0.000 1.237 318 C CA -0.076 58.880 59.018 -0.103 0.000 1.276 318 C CB 0.887 28.729 27.740 0.170 0.000 1.601 318 C HN 0.909 nan 8.230 nan 0.000 0.494 319 S N 0.769 116.355 115.700 -0.189 0.000 2.348 319 S HA 0.238 4.705 4.470 -0.005 0.000 0.219 319 S C -1.788 172.659 174.600 -0.255 0.000 1.033 319 S CA 0.756 58.822 58.200 -0.223 0.000 0.974 319 S CB -1.221 61.822 63.200 -0.260 0.000 0.868 319 S HN 0.875 nan 8.310 nan 0.000 0.459 320 P HA 0.429 nan 4.420 nan 0.000 0.296 320 P C 0.056 177.013 177.300 -0.573 0.000 1.301 320 P CA -0.457 62.332 63.100 -0.518 0.000 0.862 320 P CB 1.891 33.280 31.700 -0.519 0.000 1.046 321 S N 1.574 116.948 115.700 -0.544 0.000 2.503 321 S HA 0.142 4.609 4.470 -0.005 0.000 0.217 321 S C 0.683 175.141 174.600 -0.236 0.000 0.999 321 S CA -0.077 57.950 58.200 -0.288 0.000 0.914 321 S CB -0.941 62.194 63.200 -0.108 0.000 0.782 321 S HN 0.508 nan 8.310 nan 0.000 0.520 322 F N 0.714 120.551 119.950 -0.189 0.000 2.585 322 F HA 0.704 5.228 4.527 -0.005 0.000 0.350 322 F C -0.086 175.621 175.800 -0.155 0.000 1.074 322 F CA -1.641 56.242 58.000 -0.195 0.000 1.032 322 F CB 0.257 39.080 39.000 -0.295 0.000 1.330 322 F HN -0.175 nan 8.300 nan 0.000 0.495 323 N N 0.836 119.671 118.700 0.224 0.000 2.521 323 N HA 0.079 4.816 4.740 -0.005 0.000 0.236 323 N C 0.038 175.734 175.510 0.309 0.000 1.067 323 N CA -0.619 52.533 53.050 0.169 0.000 0.939 323 N CB -0.029 38.500 38.487 0.070 0.000 1.201 323 N HN 0.773 nan 8.380 nan 0.000 0.511 324 W N 1.821 123.258 121.300 0.229 0.000 2.308 324 W HA -0.152 4.505 4.660 -0.005 0.000 0.301 324 W C 1.931 178.456 176.519 0.010 0.000 1.220 324 W CA 0.775 58.232 57.345 0.186 0.000 1.240 324 W CB -0.116 29.386 29.460 0.069 0.000 1.142 324 W HN 0.610 nan 8.180 nan 0.000 0.521 325 Q N 0.094 120.022 119.800 0.214 0.000 2.364 325 Q HA -0.190 4.147 4.340 -0.005 0.000 0.207 325 Q C 2.118 178.146 176.000 0.047 0.000 0.970 325 Q CA 1.367 57.230 55.803 0.098 0.000 0.888 325 Q CB -0.258 28.513 28.738 0.055 0.000 0.951 325 Q HN 0.428 nan 8.270 nan 0.000 0.469 326 K N 0.316 120.739 120.400 0.038 0.000 2.186 326 K HA -0.043 4.274 4.320 -0.005 0.000 0.202 326 K C 1.340 177.911 176.600 -0.049 0.000 1.052 326 K CA 0.927 57.211 56.287 -0.006 0.000 0.965 326 K CB 0.236 32.733 32.500 -0.005 0.000 0.746 326 K HN 0.083 nan 8.250 nan 0.000 0.457 327 N N 0.152 118.797 118.700 -0.091 0.000 2.409 327 N HA 0.109 4.846 4.740 -0.005 0.000 0.174 327 N C 0.230 175.679 175.510 -0.102 0.000 1.037 327 N CA 0.558 53.506 53.050 -0.170 0.000 0.898 327 N CB 0.516 38.767 38.487 -0.395 0.000 1.010 327 N HN 0.132 nan 8.380 nan 0.000 0.445 328 L N 0.305 121.511 121.223 -0.029 0.000 2.403 328 L HA 0.286 4.623 4.340 -0.005 0.000 0.253 328 L C -0.545 176.346 176.870 0.036 0.000 1.045 328 L CA -1.123 53.727 54.840 0.016 0.000 0.845 328 L CB 2.246 44.349 42.059 0.074 0.000 1.447 328 L HN -0.000 nan 8.230 nan 0.000 0.411 329 D N -1.239 119.183 120.400 0.038 0.000 2.312 329 D HA 0.051 4.688 4.640 -0.005 0.000 0.248 329 D C -0.359 175.963 176.300 0.037 0.000 1.086 329 D CA -0.430 53.588 54.000 0.030 0.000 0.948 329 D CB 1.827 42.640 40.800 0.022 0.000 1.162 329 D HN 0.441 nan 8.370 nan 0.000 0.446 330 D N 0.459 120.873 120.400 0.023 0.000 2.149 330 D HA -0.192 4.445 4.640 -0.005 0.000 0.198 330 D C 1.992 178.301 176.300 0.015 0.000 0.990 330 D CA 1.600 55.608 54.000 0.013 0.000 0.839 330 D CB -0.030 40.772 40.800 0.002 0.000 0.948 330 D HN 0.634 nan 8.370 nan 0.000 0.460 331 K N 0.039 120.450 120.400 0.019 0.000 2.097 331 K HA -0.049 4.268 4.320 -0.005 0.000 0.205 331 K C 1.895 178.518 176.600 0.038 0.000 1.050 331 K CA 1.218 57.516 56.287 0.019 0.000 0.938 331 K CB -0.598 31.910 32.500 0.014 0.000 0.718 331 K HN -0.043 nan 8.250 nan 0.000 0.442 332 T N 1.972 116.563 114.554 0.062 0.000 2.857 332 T HA 0.018 4.365 4.350 -0.005 0.000 0.266 332 T C 1.969 176.768 174.700 0.166 0.000 1.048 332 T CA 0.957 63.127 62.100 0.117 0.000 1.139 332 T CB -0.208 68.746 68.868 0.143 0.000 0.874 332 T HN 0.156 nan 8.240 nan 0.000 0.455 333 I N 1.540 122.167 120.570 0.095 0.000 2.163 333 I HA -0.205 3.962 4.170 -0.005 0.000 0.243 333 I C 2.958 179.059 176.117 -0.027 0.000 1.085 333 I CA 1.215 62.520 61.300 0.009 0.000 1.347 333 I CB -0.505 37.472 38.000 -0.039 0.000 1.044 333 I HN 0.198 nan 8.210 nan 0.000 0.408 334 A N 0.542 123.355 122.820 -0.012 0.000 1.908 334 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 334 A C 2.306 179.893 177.584 0.004 0.000 1.181 334 A CA 2.262 54.288 52.037 -0.019 0.000 0.627 334 A CB -0.688 18.305 19.000 -0.012 0.000 0.818 334 A HN 0.535 nan 8.150 nan 0.000 0.445 335 S N -2.282 113.435 115.700 0.028 0.000 2.577 335 S HA 0.173 4.640 4.470 -0.005 0.000 0.219 335 S C 1.303 175.902 174.600 -0.001 0.000 0.962 335 S CA 0.184 58.386 58.200 0.004 0.000 0.921 335 S CB -0.638 62.556 63.200 -0.009 0.000 0.789 335 S HN 0.376 nan 8.310 nan 0.000 0.497 336 F N 2.957 122.837 119.950 -0.116 0.000 2.065 336 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 336 F C 2.678 178.341 175.800 -0.228 0.000 1.112 336 F CA 2.153 60.068 58.000 -0.141 0.000 1.212 336 F CB -0.296 38.640 39.000 -0.107 0.000 0.975 336 F HN 0.258 nan 8.300 nan 0.000 0.476 337 Q N -0.775 118.974 119.800 -0.085 0.000 2.124 337 Q HA -0.276 4.061 4.340 -0.005 0.000 0.202 337 Q C 2.118 177.787 176.000 -0.552 0.000 0.977 337 Q CA 1.591 57.199 55.803 -0.326 0.000 0.850 337 Q CB -0.380 28.228 28.738 -0.216 0.000 0.901 337 Q HN 0.442 nan 8.270 nan 0.000 0.429 338 Q N 1.177 120.765 119.800 -0.355 0.000 2.079 338 Q HA -0.173 4.164 4.340 -0.005 0.000 0.200 338 Q C 1.855 177.693 176.000 -0.270 0.000 0.974 338 Q CA 1.659 57.283 55.803 -0.299 0.000 0.840 338 Q CB 0.038 28.712 28.738 -0.106 0.000 0.898 338 Q HN 0.372 nan 8.270 nan 0.000 0.430 339 Q N -0.405 119.234 119.800 -0.267 0.000 2.084 339 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 339 Q C 2.183 178.017 176.000 -0.276 0.000 0.978 339 Q CA 1.370 57.024 55.803 -0.248 0.000 0.844 339 Q CB -0.141 28.432 28.738 -0.274 0.000 0.898 339 Q HN 0.401 nan 8.270 nan 0.000 0.426 340 L N 0.201 121.173 121.223 -0.418 0.000 2.042 340 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 340 L C 2.690 179.505 176.870 -0.092 0.000 1.076 340 L CA 1.131 55.768 54.840 -0.338 0.000 0.749 340 L CB -0.540 41.168 42.059 -0.585 0.000 0.893 340 L HN 0.233 nan 8.230 nan 0.000 0.432 341 S N -0.226 115.338 115.700 -0.226 0.000 2.370 341 S HA -0.216 4.251 4.470 -0.005 0.000 0.226 341 S C 1.571 176.143 174.600 -0.047 0.000 1.033 341 S CA 1.685 59.803 58.200 -0.136 0.000 1.011 341 S CB -0.247 62.791 63.200 -0.270 0.000 0.852 341 S HN 0.411 nan 8.310 nan 0.000 0.457 342 D N 0.738 121.096 120.400 -0.069 0.000 2.350 342 D HA -0.004 4.633 4.640 -0.005 0.000 0.216 342 D C 1.538 177.832 176.300 -0.010 0.000 0.968 342 D CA 0.822 54.800 54.000 -0.036 0.000 0.894 342 D CB -0.186 40.587 40.800 -0.046 0.000 0.909 342 D HN 0.533 nan 8.370 nan 0.000 0.520 343 M N -1.381 118.231 119.600 0.020 0.000 2.509 343 M HA 0.180 4.657 4.480 -0.005 0.000 0.250 343 M C 1.191 177.514 176.300 0.039 0.000 1.132 343 M CA 0.558 55.895 55.300 0.062 0.000 1.080 343 M CB 0.989 33.684 32.600 0.159 0.000 1.408 343 M HN 0.086 nan 8.290 nan 0.000 0.484 344 G N -0.186 108.622 108.800 0.013 0.000 2.192 344 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.193 344 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.193 344 G C -0.432 174.408 174.900 -0.100 0.000 0.999 344 G CA -0.741 44.354 45.100 -0.008 0.000 0.659 344 G HN 0.426 nan 8.290 nan 0.000 0.503 345 Y N 1.801 122.133 120.300 0.054 0.000 2.627 345 Y HA 0.432 4.979 4.550 -0.005 0.000 0.347 345 Y C 1.542 177.477 175.900 0.057 0.000 1.099 345 Y CA -0.488 57.651 58.100 0.066 0.000 1.408 345 Y CB 0.915 39.377 38.460 0.005 0.000 1.247 345 Y HN -0.080 nan 8.280 nan 0.000 0.506 346 K N 1.900 122.419 120.400 0.198 0.000 2.400 346 K HA 0.038 4.355 4.320 -0.005 0.000 0.194 346 K C -0.415 176.380 176.600 0.325 0.000 1.033 346 K CA 0.290 56.699 56.287 0.202 0.000 1.021 346 K CB 0.261 32.810 32.500 0.082 0.000 0.808 346 K HN 0.408 nan 8.250 nan 0.000 0.505 347 F N 2.326 122.379 119.950 0.170 0.000 2.500 347 F HA 0.292 4.818 4.527 -0.003 0.000 0.349 347 F C -0.955 174.988 175.800 0.239 0.000 1.127 347 F CA -0.889 57.222 58.000 0.186 0.000 0.998 347 F CB 0.874 39.961 39.000 0.145 0.000 1.237 347 F HN -0.175 nan 8.300 nan 0.000 0.439 348 Q N 6.391 126.065 119.800 -0.211 0.000 2.377 348 Q HA 0.730 5.067 4.340 -0.005 0.000 0.271 348 Q C -1.515 174.293 176.000 -0.320 0.000 1.077 348 Q CA -0.929 54.719 55.803 -0.260 0.000 0.820 348 Q CB 3.124 31.819 28.738 -0.073 0.000 1.347 348 Q HN 0.628 nan 8.270 nan 0.000 0.444 349 F N -1.658 117.978 119.950 -0.522 0.000 2.693 349 F HA 0.612 5.137 4.527 -0.004 0.000 0.309 349 F C -1.424 174.181 175.800 -0.325 0.000 1.129 349 F CA -1.284 56.424 58.000 -0.487 0.000 0.948 349 F CB 1.026 39.538 39.000 -0.814 0.000 1.315 349 F HN 0.307 nan 8.300 nan 0.000 0.447 350 I N 2.444 122.984 120.570 -0.050 0.000 2.337 350 I HA 0.179 4.346 4.170 -0.005 0.000 0.285 350 I C 1.081 177.227 176.117 0.049 0.000 1.041 350 I CA -0.413 60.849 61.300 -0.065 0.000 1.199 350 I CB 1.782 39.736 38.000 -0.077 0.000 1.370 350 I HN 0.964 nan 8.210 nan 0.000 0.470 351 T N 3.690 118.281 114.554 0.061 0.000 2.759 351 T HA -0.106 4.241 4.350 -0.005 0.000 0.269 351 T C 1.140 175.939 174.700 0.164 0.000 1.042 351 T CA 1.159 63.403 62.100 0.240 0.000 1.140 351 T CB -0.096 68.927 68.868 0.259 0.000 0.864 351 T HN 0.516 nan 8.240 nan 0.000 0.455 352 L N 0.482 121.699 121.223 -0.010 0.000 2.872 352 L HA 0.549 4.886 4.340 -0.005 0.000 0.245 352 L C 2.549 179.427 176.870 0.012 0.000 1.211 352 L CA -0.025 54.775 54.840 -0.067 0.000 1.013 352 L CB -0.353 41.550 42.059 -0.260 0.000 1.326 352 L HN 0.284 nan 8.230 nan 0.000 0.525 353 A N 0.904 123.738 122.820 0.024 0.000 1.877 353 A HA -0.100 4.217 4.320 -0.005 0.000 0.216 353 A C 2.343 179.952 177.584 0.042 0.000 1.186 353 A CA 1.902 53.954 52.037 0.025 0.000 0.620 353 A CB -0.802 18.206 19.000 0.013 0.000 0.822 353 A HN 0.449 nan 8.150 nan 0.000 0.443 354 G N -0.400 108.423 108.800 0.038 0.000 2.422 354 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.218 354 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.218 354 G C 1.583 176.473 174.900 -0.017 0.000 1.146 354 G CA 1.090 46.207 45.100 0.028 0.000 0.769 354 G HN 0.503 nan 8.290 nan 0.000 0.547 355 I N -0.984 119.516 120.570 -0.116 0.000 2.406 355 I HA -0.049 4.118 4.170 -0.005 0.000 0.249 355 I C 2.541 178.429 176.117 -0.381 0.000 1.122 355 I CA 0.692 61.771 61.300 -0.369 0.000 1.431 355 I CB -0.033 37.633 38.000 -0.556 0.000 1.087 355 I HN 0.158 nan 8.210 nan 0.000 0.424 356 H N -0.564 118.402 119.070 -0.173 0.000 2.357 356 H HA -0.148 4.405 4.556 -0.005 0.000 0.301 356 H C 2.505 177.890 175.328 0.096 0.000 1.082 356 H CA 1.710 57.727 56.048 -0.052 0.000 1.342 356 H CB -0.167 29.534 29.762 -0.101 0.000 1.389 356 H HN 0.331 nan 8.280 nan 0.000 0.511 357 S N 0.325 116.132 115.700 0.178 0.000 2.353 357 S HA -0.184 4.283 4.470 -0.005 0.000 0.222 357 S C 2.250 176.981 174.600 0.218 0.000 1.035 357 S CA 1.582 59.894 58.200 0.187 0.000 1.025 357 S CB -0.262 63.004 63.200 0.110 0.000 0.902 357 S HN 0.355 nan 8.310 nan 0.000 0.440 358 M N -0.665 119.048 119.600 0.188 0.000 2.059 358 M HA -0.113 4.364 4.480 -0.005 0.000 0.259 358 M C 1.833 178.356 176.300 0.372 0.000 1.072 358 M CA 1.932 57.380 55.300 0.245 0.000 1.117 358 M CB -0.450 32.307 32.600 0.262 0.000 1.320 358 M HN 0.511 nan 8.290 nan 0.000 0.408 359 W N 0.108 121.455 121.300 0.080 0.000 2.358 359 W HA -0.191 4.466 4.660 -0.005 0.000 0.303 359 W C 2.286 178.893 176.519 0.148 0.000 1.208 359 W CA 0.976 58.374 57.345 0.087 0.000 1.274 359 W CB -1.578 27.913 29.460 0.050 0.000 1.138 359 W HN 0.349 nan 8.180 nan 0.000 0.515 360 F N 2.054 122.181 119.950 0.295 0.000 2.102 360 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 360 F C 2.022 177.950 175.800 0.213 0.000 1.105 360 F CA 1.947 60.081 58.000 0.223 0.000 1.239 360 F CB -0.874 38.224 39.000 0.164 0.000 0.991 360 F HN -0.210 nan 8.300 nan 0.000 0.474 361 N N 0.264 118.895 118.700 -0.114 0.000 2.244 361 N HA -0.190 4.547 4.740 -0.005 0.000 0.183 361 N C 1.854 177.252 175.510 -0.188 0.000 1.016 361 N CA 1.510 54.399 53.050 -0.269 0.000 0.866 361 N CB -0.393 38.069 38.487 -0.042 0.000 0.980 361 N HN 0.361 nan 8.380 nan 0.000 0.430 362 M N 0.256 119.826 119.600 -0.050 0.000 2.132 362 M HA -0.059 4.418 4.480 -0.005 0.000 0.263 362 M C 1.825 178.070 176.300 -0.090 0.000 1.065 362 M CA 1.159 56.426 55.300 -0.056 0.000 1.122 362 M CB -0.691 31.897 32.600 -0.020 0.000 1.365 362 M HN 0.072 nan 8.290 nan 0.000 0.411 363 F N 0.552 120.401 119.950 -0.168 0.000 2.095 363 F HA -0.245 4.279 4.527 -0.005 0.000 0.298 363 F C 1.981 177.660 175.800 -0.202 0.000 1.104 363 F CA 2.460 60.373 58.000 -0.144 0.000 1.232 363 F CB -0.668 38.297 39.000 -0.059 0.000 0.987 363 F HN 0.333 nan 8.300 nan 0.000 0.475 364 D N 0.125 120.396 120.400 -0.215 0.000 2.104 364 D HA -0.226 4.411 4.640 -0.005 0.000 0.194 364 D C 2.109 178.250 176.300 -0.264 0.000 0.994 364 D CA 1.598 55.428 54.000 -0.283 0.000 0.830 364 D CB -0.343 40.118 40.800 -0.565 0.000 0.959 364 D HN 0.314 nan 8.370 nan 0.000 0.452 365 L N 0.358 121.437 121.223 -0.240 0.000 2.005 365 L HA 0.081 4.418 4.340 -0.005 0.000 0.207 365 L C 2.217 178.992 176.870 -0.158 0.000 1.072 365 L CA 2.191 56.930 54.840 -0.168 0.000 0.744 365 L CB -1.137 40.838 42.059 -0.140 0.000 0.895 365 L HN 0.072 nan 8.230 nan 0.000 0.433 366 A N -0.209 122.486 122.820 -0.208 0.000 1.883 366 A HA -0.317 4.000 4.320 -0.005 0.000 0.217 366 A C 2.201 179.653 177.584 -0.220 0.000 1.186 366 A CA 2.079 54.012 52.037 -0.174 0.000 0.624 366 A CB -1.218 17.653 19.000 -0.216 0.000 0.822 366 A HN 0.673 nan 8.150 nan 0.000 0.444 367 N N 0.061 118.485 118.700 -0.459 0.000 2.069 367 N HA -0.120 4.617 4.740 -0.005 0.000 0.191 367 N C 1.702 177.048 175.510 -0.272 0.000 1.031 367 N CA 2.291 55.067 53.050 -0.456 0.000 0.852 367 N CB -0.345 37.747 38.487 -0.657 0.000 1.018 367 N HN 0.378 nan 8.380 nan 0.000 0.423 368 A N -0.870 121.770 122.820 -0.299 0.000 1.872 368 A HA -0.097 4.220 4.320 -0.005 0.000 0.214 368 A C 2.184 179.592 177.584 -0.294 0.000 1.187 368 A CA 1.205 52.956 52.037 -0.478 0.000 0.614 368 A CB -1.301 17.190 19.000 -0.849 0.000 0.826 368 A HN 0.544 nan 8.150 nan 0.000 0.442 369 Y N 0.863 121.040 120.300 -0.205 0.000 2.114 369 Y HA -0.207 4.340 4.550 -0.005 0.000 0.282 369 Y C 2.632 178.518 175.900 -0.024 0.000 1.165 369 Y CA 1.468 59.563 58.100 -0.009 0.000 1.148 369 Y CB -0.543 37.911 38.460 -0.011 0.000 0.972 369 Y HN 0.303 nan 8.280 nan 0.000 0.504 370 A N -0.335 122.477 122.820 -0.013 0.000 2.070 370 A HA -0.220 4.097 4.320 -0.005 0.000 0.220 370 A C 1.999 179.520 177.584 -0.105 0.000 1.159 370 A CA 1.808 53.793 52.037 -0.087 0.000 0.656 370 A CB -0.566 18.399 19.000 -0.058 0.000 0.800 370 A HN 0.713 nan 8.150 nan 0.000 0.453 371 Q N -1.552 118.197 119.800 -0.085 0.000 2.398 371 Q HA 0.364 4.701 4.340 -0.005 0.000 0.204 371 Q C 0.839 176.817 176.000 -0.037 0.000 0.932 371 Q CA 0.388 56.159 55.803 -0.054 0.000 0.916 371 Q CB 0.291 29.006 28.738 -0.039 0.000 1.024 371 Q HN 0.735 nan 8.270 nan 0.000 0.504 372 G N 0.222 108.997 108.800 -0.043 0.000 2.361 372 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.331 372 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.331 372 G C -1.161 173.754 174.900 0.026 0.000 1.324 372 G CA -0.633 44.443 45.100 -0.041 0.000 0.984 372 G HN 0.150 nan 8.290 nan 0.000 0.586 373 E N -1.231 118.949 120.200 -0.033 0.000 2.494 373 E HA -0.290 4.057 4.350 -0.005 0.000 0.249 373 E C 1.781 178.344 176.600 -0.061 0.000 1.184 373 E CA 1.231 57.585 56.400 -0.076 0.000 0.727 373 E CB -1.412 28.204 29.700 -0.140 0.000 1.281 373 E HN 1.573 nan 8.360 nan 0.000 0.405 374 G N 1.005 109.784 108.800 -0.035 0.000 2.574 374 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.220 374 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.220 374 G C 1.319 176.386 174.900 0.278 0.000 1.173 374 G CA 1.343 46.470 45.100 0.045 0.000 0.772 374 G HN 0.174 nan 8.290 nan 0.000 0.585 375 M N 0.496 120.181 119.600 0.142 0.000 2.229 375 M HA 0.060 4.537 4.480 -0.005 0.000 0.264 375 M C 2.280 178.651 176.300 0.119 0.000 1.063 375 M CA 1.193 56.587 55.300 0.158 0.000 1.114 375 M CB -0.913 31.739 32.600 0.087 0.000 1.387 375 M HN 0.391 nan 8.290 nan 0.000 0.420 376 K N -0.194 120.201 120.400 -0.009 0.000 2.097 376 K HA -0.188 4.129 4.320 -0.005 0.000 0.206 376 K C 1.719 178.272 176.600 -0.079 0.000 1.049 376 K CA 1.563 57.798 56.287 -0.088 0.000 0.933 376 K CB -0.100 32.270 32.500 -0.217 0.000 0.717 376 K HN 0.401 nan 8.250 nan 0.000 0.442 377 H N -1.576 117.560 119.070 0.110 0.000 2.357 377 H HA -0.134 4.419 4.556 -0.005 0.000 0.301 377 H C 1.844 177.215 175.328 0.072 0.000 1.082 377 H CA 1.802 57.903 56.048 0.088 0.000 1.342 377 H CB -0.179 29.651 29.762 0.114 0.000 1.389 377 H HN 0.240 nan 8.280 nan 0.000 0.511 378 Y N 0.918 121.308 120.300 0.150 0.000 2.165 378 Y HA -0.259 4.288 4.550 -0.005 0.000 0.286 378 Y C 2.296 178.198 175.900 0.003 0.000 1.155 378 Y CA 1.169 59.292 58.100 0.038 0.000 1.164 378 Y CB -0.342 38.123 38.460 0.007 0.000 0.978 378 Y HN -0.026 nan 8.280 nan 0.000 0.513 379 V N 0.308 120.293 119.914 0.118 0.000 2.307 379 V HA -0.272 3.845 4.120 -0.005 0.000 0.245 379 V C 2.063 178.125 176.094 -0.054 0.000 1.045 379 V CA 2.356 64.676 62.300 0.033 0.000 1.024 379 V CB -0.486 31.388 31.823 0.084 0.000 0.651 379 V HN 0.422 nan 8.190 nan 0.000 0.449 380 E N -0.205 119.983 120.200 -0.020 0.000 2.072 380 E HA -0.159 4.188 4.350 -0.005 0.000 0.190 380 E C 2.198 178.761 176.600 -0.061 0.000 0.982 380 E CA 0.901 57.290 56.400 -0.019 0.000 0.803 380 E CB -0.067 29.649 29.700 0.028 0.000 0.755 380 E HN 0.541 nan 8.360 nan 0.000 0.453 381 K N 0.015 120.363 120.400 -0.085 0.000 2.305 381 K HA 0.019 4.336 4.320 -0.005 0.000 0.199 381 K C 1.621 178.079 176.600 -0.238 0.000 1.047 381 K CA 0.493 56.704 56.287 -0.126 0.000 0.976 381 K CB 0.716 33.157 32.500 -0.099 0.000 0.765 381 K HN -0.038 nan 8.250 nan 0.000 0.474 382 V N -0.425 119.246 119.914 -0.405 0.000 3.054 382 V HA -0.054 4.063 4.120 -0.005 0.000 0.227 382 V C 2.007 177.823 176.094 -0.463 0.000 1.252 382 V CA 0.290 62.292 62.300 -0.498 0.000 1.279 382 V CB 0.023 31.331 31.823 -0.858 0.000 1.118 382 V HN 0.111 nan 8.190 nan 0.000 0.504 383 Q N 0.145 119.630 119.800 -0.526 0.000 2.050 383 Q HA -0.276 4.061 4.340 -0.005 0.000 0.202 383 Q C 2.265 177.785 176.000 -0.800 0.000 0.980 383 Q CA 2.313 57.758 55.803 -0.596 0.000 0.840 383 Q CB -0.013 28.514 28.738 -0.352 0.000 0.898 383 Q HN 0.636 nan 8.270 nan 0.000 0.424 384 Q N -0.500 119.071 119.800 -0.383 0.000 2.050 384 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 384 Q C -0.874 175.046 176.000 -0.134 0.000 0.980 384 Q CA 1.862 57.574 55.803 -0.151 0.000 0.840 384 Q CB -0.374 28.358 28.738 -0.010 0.000 0.898 384 Q HN 0.387 nan 8.270 nan 0.000 0.424 385 P HA -0.161 nan 4.420 nan 0.000 0.216 385 P C 0.333 177.544 177.300 -0.149 0.000 1.150 385 P CA 1.278 64.301 63.100 -0.128 0.000 0.837 385 P CB 0.020 31.634 31.700 -0.144 0.000 0.786 386 E N -1.227 118.836 120.200 -0.227 0.000 2.072 386 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 386 E C 1.882 178.535 176.600 0.089 0.000 0.985 386 E CA 0.993 57.324 56.400 -0.116 0.000 0.801 386 E CB -0.564 29.103 29.700 -0.055 0.000 0.750 386 E HN 0.329 nan 8.360 nan 0.000 0.452 387 F N 0.910 120.915 119.950 0.090 0.000 2.134 387 F HA -0.179 4.345 4.527 -0.005 0.000 0.299 387 F C 2.568 178.411 175.800 0.071 0.000 1.097 387 F CA 0.382 58.434 58.000 0.086 0.000 1.264 387 F CB -0.205 38.829 39.000 0.056 0.000 1.001 387 F HN 0.058 nan 8.300 nan 0.000 0.479 388 A N 0.264 123.208 122.820 0.206 0.000 1.972 388 A HA -0.058 4.259 4.320 -0.005 0.000 0.219 388 A C 2.273 179.913 177.584 0.094 0.000 1.169 388 A CA 1.473 53.582 52.037 0.120 0.000 0.635 388 A CB -1.017 18.022 19.000 0.066 0.000 0.810 388 A HN 0.317 nan 8.150 nan 0.000 0.446 389 A N -0.381 122.483 122.820 0.074 0.000 2.119 389 A HA 0.322 4.639 4.320 -0.005 0.000 0.217 389 A C 2.308 180.002 177.584 0.183 0.000 1.153 389 A CA 1.426 53.501 52.037 0.063 0.000 0.692 389 A CB -0.734 18.198 19.000 -0.115 0.000 0.799 389 A HN 0.947 nan 8.150 nan 0.000 0.458 390 A N 1.674 124.634 122.820 0.233 0.000 1.917 390 A HA -0.256 4.061 4.320 -0.005 0.000 0.219 390 A C 2.082 179.754 177.584 0.147 0.000 1.182 390 A CA 2.145 54.315 52.037 0.222 0.000 0.633 390 A CB -0.596 18.525 19.000 0.201 0.000 0.819 390 A HN 0.742 nan 8.150 nan 0.000 0.448 391 K N -0.866 119.602 120.400 0.113 0.000 2.160 391 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 391 K C 0.473 177.116 176.600 0.073 0.000 1.047 391 K CA 1.797 58.131 56.287 0.079 0.000 0.930 391 K CB -0.343 32.194 32.500 0.063 0.000 0.720 391 K HN 0.322 nan 8.250 nan 0.000 0.450 392 D N -0.231 120.221 120.400 0.086 0.000 2.340 392 D HA 0.074 4.711 4.640 -0.005 0.000 0.220 392 D C 0.954 177.308 176.300 0.089 0.000 1.039 392 D CA 0.976 55.020 54.000 0.073 0.000 0.866 392 D CB 0.976 41.811 40.800 0.059 0.000 0.913 392 D HN 0.599 nan 8.370 nan 0.000 0.523 393 G N 0.593 109.463 108.800 0.116 0.000 2.192 393 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.193 393 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.193 393 G C -0.014 174.989 174.900 0.171 0.000 0.999 393 G CA -0.488 44.679 45.100 0.112 0.000 0.659 393 G HN 0.315 nan 8.290 nan 0.000 0.503 394 Y N 3.044 123.389 120.300 0.074 0.000 2.496 394 Y HA 0.427 4.974 4.550 -0.005 0.000 0.334 394 Y C 1.696 177.672 175.900 0.127 0.000 1.080 394 Y CA 1.081 59.243 58.100 0.103 0.000 1.355 394 Y CB 1.133 39.653 38.460 0.100 0.000 1.193 394 Y HN 0.239 nan 8.280 nan 0.000 0.523 395 T N 2.447 116.872 114.554 -0.215 0.000 3.044 395 T HA -0.012 4.335 4.350 -0.005 0.000 0.260 395 T C 1.185 175.760 174.700 -0.207 0.000 1.019 395 T CA -0.108 61.910 62.100 -0.136 0.000 0.921 395 T CB -0.463 68.396 68.868 -0.015 0.000 1.053 395 T HN 0.528 nan 8.240 nan 0.000 0.533 396 F N 3.512 122.995 119.950 -0.779 0.000 2.641 396 F HA 0.074 4.598 4.527 -0.005 0.000 0.298 396 F C 1.963 177.652 175.800 -0.185 0.000 1.146 396 F CA -0.371 57.349 58.000 -0.465 0.000 1.464 396 F CB -0.411 38.327 39.000 -0.437 0.000 1.101 396 F HN 0.162 nan 8.300 nan 0.000 0.585 397 V N -2.782 117.023 119.914 -0.182 0.000 2.594 397 V HA -0.142 3.975 4.120 -0.005 0.000 0.253 397 V C 1.244 177.319 176.094 -0.032 0.000 1.069 397 V CA 1.453 63.758 62.300 0.009 0.000 1.082 397 V CB -1.402 30.546 31.823 0.208 0.000 0.680 397 V HN 0.223 nan 8.190 nan 0.000 0.469 398 S N 1.383 117.040 115.700 -0.071 0.000 3.489 398 S HA 0.242 4.709 4.470 -0.005 0.000 0.227 398 S C 1.273 175.787 174.600 -0.143 0.000 1.360 398 S CA -0.082 58.059 58.200 -0.098 0.000 0.934 398 S CB -0.519 62.653 63.200 -0.047 0.000 1.410 398 S HN 0.859 nan 8.310 nan 0.000 0.483 399 H N 1.578 120.478 119.070 -0.283 0.000 2.421 399 H HA -0.078 4.474 4.556 -0.005 0.000 0.298 399 H C 1.057 176.379 175.328 -0.010 0.000 1.087 399 H CA 0.998 56.839 56.048 -0.345 0.000 1.330 399 H CB -0.001 29.328 29.762 -0.722 0.000 1.388 399 H HN 0.424 nan 8.280 nan 0.000 0.526 400 Q N 0.950 120.551 119.800 -0.332 0.000 2.046 400 Q HA -0.115 4.222 4.340 -0.005 0.000 0.200 400 Q C 2.326 178.341 176.000 0.024 0.000 0.975 400 Q CA 1.206 56.950 55.803 -0.098 0.000 0.836 400 Q CB -0.236 28.409 28.738 -0.156 0.000 0.896 400 Q HN 0.492 nan 8.270 nan 0.000 0.428 401 Q N 0.915 120.717 119.800 0.002 0.000 2.084 401 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 401 Q C 1.925 177.975 176.000 0.083 0.000 0.978 401 Q CA 1.568 57.400 55.803 0.047 0.000 0.844 401 Q CB -0.284 28.469 28.738 0.026 0.000 0.898 401 Q HN 0.405 nan 8.270 nan 0.000 0.426 402 E N -0.364 119.909 120.200 0.121 0.000 2.097 402 E HA -0.162 4.185 4.350 -0.005 0.000 0.196 402 E C 1.369 178.032 176.600 0.106 0.000 1.000 402 E CA 1.581 58.068 56.400 0.146 0.000 0.804 402 E CB 0.018 29.922 29.700 0.340 0.000 0.740 402 E HN 0.326 nan 8.360 nan 0.000 0.454 403 V N -3.142 116.863 119.914 0.153 0.000 3.620 403 V HA 0.427 4.544 4.120 -0.005 0.000 0.286 403 V C 1.184 177.361 176.094 0.138 0.000 1.288 403 V CA 0.619 62.990 62.300 0.118 0.000 1.178 403 V CB -0.256 31.654 31.823 0.145 0.000 0.986 403 V HN 0.354 nan 8.190 nan 0.000 0.431 404 G N -0.301 108.589 108.800 0.150 0.000 2.163 404 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.213 404 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.213 404 G C 0.555 175.669 174.900 0.357 0.000 0.991 404 G CA 0.438 45.690 45.100 0.254 0.000 0.653 404 G HN 0.483 nan 8.290 nan 0.000 0.518 405 T N 0.469 115.160 114.554 0.229 0.000 2.720 405 T HA 0.016 4.363 4.350 -0.005 0.000 0.268 405 T C 2.529 177.338 174.700 0.182 0.000 1.037 405 T CA 2.307 64.523 62.100 0.194 0.000 1.144 405 T CB -0.442 68.487 68.868 0.101 0.000 0.864 405 T HN 0.927 nan 8.240 nan 0.000 0.444 406 G N -0.196 108.692 108.800 0.146 0.000 2.402 406 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.216 406 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.216 406 G C 1.363 176.332 174.900 0.115 0.000 1.162 406 G CA 0.605 45.769 45.100 0.107 0.000 0.777 406 G HN 0.534 nan 8.290 nan 0.000 0.539 407 Y N 0.687 121.001 120.300 0.024 0.000 2.114 407 Y HA -0.052 4.494 4.550 -0.006 0.000 0.284 407 Y C 2.343 178.166 175.900 -0.128 0.000 1.143 407 Y CA 1.581 59.633 58.100 -0.079 0.000 1.135 407 Y CB -0.342 38.018 38.460 -0.166 0.000 0.980 407 Y HN 0.165 nan 8.280 nan 0.000 0.499 408 F N 0.272 120.277 119.950 0.090 0.000 2.293 408 F HA -0.112 4.413 4.527 -0.004 0.000 0.300 408 F C 2.200 177.965 175.800 -0.058 0.000 1.086 408 F CA 1.645 59.640 58.000 -0.009 0.000 1.375 408 F CB -0.449 38.601 39.000 0.084 0.000 1.045 408 F HN 0.171 nan 8.300 nan 0.000 0.516 409 D N 0.317 120.781 120.400 0.108 0.000 2.144 409 D HA -0.152 4.485 4.640 -0.005 0.000 0.200 409 D C 1.937 178.226 176.300 -0.019 0.000 0.978 409 D CA 1.321 55.350 54.000 0.049 0.000 0.833 409 D CB 0.001 40.828 40.800 0.046 0.000 0.961 409 D HN 0.117 nan 8.370 nan 0.000 0.470 410 K N -0.301 120.048 120.400 -0.084 0.000 2.148 410 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 410 K C 2.128 178.633 176.600 -0.159 0.000 1.050 410 K CA 0.724 56.937 56.287 -0.123 0.000 0.942 410 K CB 0.076 32.480 32.500 -0.159 0.000 0.724 410 K HN 0.067 nan 8.250 nan 0.000 0.446 411 V N 1.274 121.047 119.914 -0.234 0.000 2.261 411 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 411 V C 2.152 178.213 176.094 -0.054 0.000 1.047 411 V CA 2.121 64.309 62.300 -0.187 0.000 1.015 411 V CB -0.643 31.055 31.823 -0.208 0.000 0.642 411 V HN 0.378 nan 8.190 nan 0.000 0.446 412 T N -0.241 114.311 114.554 -0.004 0.000 2.635 412 T HA -0.245 4.102 4.350 -0.005 0.000 0.267 412 T C 1.934 176.633 174.700 -0.000 0.000 1.040 412 T CA 2.325 64.437 62.100 0.019 0.000 1.156 412 T CB -0.493 68.398 68.868 0.039 0.000 0.863 412 T HN 0.565 nan 8.240 nan 0.000 0.430 413 T N 1.857 116.403 114.554 -0.012 0.000 2.788 413 T HA 0.017 4.364 4.350 -0.005 0.000 0.268 413 T C 1.964 176.654 174.700 -0.017 0.000 1.044 413 T CA 0.921 63.013 62.100 -0.014 0.000 1.139 413 T CB -0.383 68.474 68.868 -0.019 0.000 0.867 413 T HN 0.341 nan 8.240 nan 0.000 0.454 414 I N 0.351 120.904 120.570 -0.029 0.000 2.286 414 I HA -0.079 4.088 4.170 -0.005 0.000 0.245 414 I C 2.193 178.303 176.117 -0.013 0.000 1.104 414 I CA 1.128 62.413 61.300 -0.024 0.000 1.397 414 I CB -0.319 37.658 38.000 -0.039 0.000 1.072 414 I HN 0.212 nan 8.210 nan 0.000 0.417 415 I N 0.315 120.880 120.570 -0.009 0.000 2.226 415 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 415 I C 2.033 178.152 176.117 0.003 0.000 1.100 415 I CA 1.523 62.824 61.300 0.001 0.000 1.374 415 I CB -0.330 37.676 38.000 0.010 0.000 1.057 415 I HN 0.309 nan 8.210 nan 0.000 0.413 416 Q N 0.856 120.657 119.800 0.002 0.000 2.403 416 Q HA 0.143 4.480 4.340 -0.005 0.000 0.203 416 Q C 1.213 177.213 176.000 0.000 0.000 0.932 416 Q CA -0.066 55.738 55.803 0.002 0.000 0.945 416 Q CB 0.145 28.886 28.738 0.004 0.000 1.045 416 Q HN 0.528 nan 8.270 nan 0.000 0.511 417 G N 0.000 108.799 108.800 -0.002 0.000 5.446 417 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 417 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 417 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 417 G HN 0.000 nan 8.290 nan 0.000 0.925