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_D 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 VXXXXXXXGK DATA SEQUENCE VLVPTQEAIQ KLVAARLCAD VTGVPTLLVA RTDADAADLI TSDCDPYDSE DATA SEQUENCE FITGERTSEG FFRTHAGIEQ AISRGLAYAP YADLVWCETS TPDLELARRF DATA SEQUENCE AQAIHAKYPG KLLAYNCSPS FNWXXXXDDK 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 0.000 176.590 176.600 -0.017 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 T N 2.604 117.147 114.554 -0.019 0.000 2.900 3 T HA 0.045 4.395 4.350 -0.000 0.000 0.307 3 T C 1.333 176.019 174.700 -0.024 0.000 1.065 3 T CA -0.028 62.060 62.100 -0.019 0.000 1.105 3 T CB 0.948 69.805 68.868 -0.019 0.000 0.979 3 T HN 0.594 nan 8.240 nan 0.000 0.544 4 R N 1.454 121.941 120.500 -0.022 0.000 2.083 4 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 4 R C 2.171 178.451 176.300 -0.033 0.000 1.137 4 R CA 2.146 58.231 56.100 -0.025 0.000 0.951 4 R CB -0.663 29.626 30.300 -0.019 0.000 0.851 4 R HN 0.675 nan 8.270 nan 0.000 0.434 5 T N 1.170 115.706 114.554 -0.030 0.000 2.708 5 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 5 T C 1.777 176.451 174.700 -0.044 0.000 1.037 5 T CA 1.685 63.764 62.100 -0.034 0.000 1.146 5 T CB -0.146 68.706 68.868 -0.026 0.000 0.865 5 T HN 0.462 nan 8.240 nan 0.000 0.435 6 Q N 0.769 120.545 119.800 -0.040 0.000 2.084 6 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 6 Q C 2.552 178.515 176.000 -0.062 0.000 0.978 6 Q CA 1.186 56.962 55.803 -0.045 0.000 0.844 6 Q CB -0.256 28.461 28.738 -0.036 0.000 0.898 6 Q HN 0.616 nan 8.270 nan 0.000 0.426 7 Q N 0.485 120.250 119.800 -0.060 0.000 2.096 7 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 7 Q C 2.144 178.074 176.000 -0.116 0.000 0.982 7 Q CA 1.216 56.974 55.803 -0.076 0.000 0.850 7 Q CB -0.158 28.546 28.738 -0.057 0.000 0.901 7 Q HN 0.438 nan 8.270 nan 0.000 0.422 8 I N 0.679 121.186 120.570 -0.106 0.000 2.252 8 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 8 I C 2.081 178.094 176.117 -0.173 0.000 1.102 8 I CA 1.146 62.361 61.300 -0.142 0.000 1.385 8 I CB -0.244 37.701 38.000 -0.092 0.000 1.064 8 I HN 0.217 nan 8.210 nan 0.000 0.414 9 E N 0.839 120.966 120.200 -0.122 0.000 2.051 9 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 9 E C 2.091 178.608 176.600 -0.138 0.000 0.991 9 E CA 1.298 57.630 56.400 -0.112 0.000 0.799 9 E CB -0.138 29.519 29.700 -0.072 0.000 0.748 9 E HN 0.532 nan 8.360 nan 0.000 0.449 10 E N 0.959 121.082 120.200 -0.130 0.000 2.077 10 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 10 E C 2.271 178.743 176.600 -0.213 0.000 0.989 10 E CA 0.582 56.905 56.400 -0.128 0.000 0.800 10 E CB -0.096 29.548 29.700 -0.094 0.000 0.746 10 E HN 0.211 nan 8.360 nan 0.000 0.452 11 L N 0.929 121.962 121.223 -0.316 0.000 2.012 11 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 11 L C 2.487 178.841 176.870 -0.861 0.000 1.073 11 L CA 1.548 56.026 54.840 -0.604 0.000 0.748 11 L CB -0.205 41.461 42.059 -0.655 0.000 0.891 11 L HN 0.238 nan 8.230 nan 0.000 0.431 12 Q N -0.423 119.032 119.800 -0.575 0.000 2.050 12 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 12 Q C 2.168 178.067 176.000 -0.167 0.000 0.980 12 Q CA 1.652 57.230 55.803 -0.374 0.000 0.840 12 Q CB -0.075 28.549 28.738 -0.189 0.000 0.898 12 Q HN 0.461 nan 8.270 nan 0.000 0.424 13 K N 0.826 121.150 120.400 -0.127 0.000 2.063 13 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 13 K C 2.046 178.655 176.600 0.014 0.000 1.048 13 K CA 1.352 57.618 56.287 -0.036 0.000 0.928 13 K CB -0.119 32.360 32.500 -0.035 0.000 0.713 13 K HN 0.255 nan 8.250 nan 0.000 0.442 14 E N 0.038 120.216 120.200 -0.037 0.000 2.110 14 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 14 E C 1.327 178.133 176.600 0.343 0.000 0.988 14 E CA 0.858 57.322 56.400 0.107 0.000 0.804 14 E CB 0.062 29.803 29.700 0.068 0.000 0.745 14 E HN 0.374 nan 8.360 nan 0.000 0.458 15 W N 0.891 122.211 121.300 0.033 0.000 2.611 15 W HA -0.042 4.618 4.660 -0.001 0.000 0.251 15 W C 2.153 178.739 176.519 0.112 0.000 1.265 15 W CA 1.515 58.847 57.345 -0.022 0.000 1.295 15 W CB -0.823 28.533 29.460 -0.173 0.000 1.129 15 W HN 0.213 nan 8.180 nan 0.000 0.630 16 T N -2.522 112.207 114.554 0.291 0.000 3.081 16 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 16 T C 0.830 175.637 174.700 0.180 0.000 1.100 16 T CA 0.098 62.316 62.100 0.196 0.000 1.038 16 T CB 0.079 69.019 68.868 0.121 0.000 0.962 16 T HN -0.171 nan 8.240 nan 0.000 0.516 17 Q N 1.791 121.726 119.800 0.225 0.000 2.394 17 Q HA 0.210 4.550 4.340 -0.000 0.000 0.248 17 Q C -1.704 174.336 176.000 0.067 0.000 0.992 17 Q CA -2.162 53.718 55.803 0.128 0.000 0.888 17 Q CB 0.719 29.521 28.738 0.108 0.000 1.257 17 Q HN 0.127 nan 8.270 nan 0.000 0.462 18 P HA -0.207 nan 4.420 nan 0.000 0.217 18 P C 1.099 178.324 177.300 -0.126 0.000 1.148 18 P CA 1.414 64.507 63.100 -0.011 0.000 0.834 18 P CB 0.203 31.906 31.700 0.006 0.000 0.783 19 R N -0.933 119.327 120.500 -0.400 0.000 2.139 19 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 19 R C 1.353 177.043 176.300 -1.017 0.000 1.145 19 R CA 1.626 57.112 56.100 -1.023 0.000 0.976 19 R CB -1.295 28.127 30.300 -1.464 0.000 0.866 19 R HN 0.313 nan 8.270 nan 0.000 0.449 20 W N 0.323 121.549 121.300 -0.124 0.000 3.127 20 W HA 0.334 4.993 4.660 -0.001 0.000 0.344 20 W C -0.119 176.376 176.519 -0.040 0.000 1.151 20 W CA -0.872 56.419 57.345 -0.090 0.000 1.765 20 W CB 0.329 29.753 29.460 -0.060 0.000 1.085 20 W HN -0.007 nan 8.180 nan 0.000 0.596 21 E N 0.373 120.665 120.200 0.154 0.000 2.414 21 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 21 E C 1.307 177.982 176.600 0.126 0.000 1.000 21 E CA 1.257 57.734 56.400 0.128 0.000 0.914 21 E CB 0.560 30.324 29.700 0.106 0.000 0.948 21 E HN 0.280 nan 8.360 nan 0.000 0.444 22 G N 3.320 112.178 108.800 0.097 0.000 2.205 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 22 G C 0.199 175.115 174.900 0.026 0.000 0.980 22 G CA -0.115 45.038 45.100 0.088 0.000 0.632 22 G HN 0.426 nan 8.290 nan 0.000 0.533 23 I N 2.142 122.730 120.570 0.031 0.000 2.342 23 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 23 I C 0.577 176.585 176.117 -0.181 0.000 1.010 23 I CA -0.047 61.230 61.300 -0.039 0.000 1.308 23 I CB 0.978 39.048 38.000 0.116 0.000 1.400 23 I HN -0.023 nan 8.210 nan 0.000 0.488 24 T N 7.611 121.973 114.554 -0.320 0.000 2.867 24 T HA 0.501 4.850 4.350 -0.000 0.000 0.282 24 T C 0.215 174.672 174.700 -0.405 0.000 1.000 24 T CA -0.654 61.214 62.100 -0.386 0.000 1.042 24 T CB 1.140 69.704 68.868 -0.507 0.000 0.973 24 T HN 0.397 nan 8.240 nan 0.000 0.465 25 R N 3.131 123.340 120.500 -0.486 0.000 2.435 25 R HA 0.289 4.628 4.340 -0.000 0.000 0.308 25 R C -1.973 173.970 176.300 -0.596 0.000 0.975 25 R CA -1.787 53.865 56.100 -0.746 0.000 0.867 25 R CB 1.512 31.045 30.300 -1.278 0.000 1.171 25 R HN 0.396 nan 8.270 nan 0.000 0.470 26 P HA -0.063 nan 4.420 nan 0.000 0.242 26 P C -0.874 176.381 177.300 -0.075 0.000 1.197 26 P CA 0.753 63.773 63.100 -0.134 0.000 0.765 26 P CB 0.014 31.739 31.700 0.040 0.000 0.936 27 Y N -1.792 118.491 120.300 -0.028 0.000 2.633 27 Y HA 0.692 5.241 4.550 -0.000 0.000 0.339 27 Y C 0.444 176.389 175.900 0.075 0.000 1.045 27 Y CA -1.849 56.261 58.100 0.017 0.000 1.098 27 Y CB 0.289 38.761 38.460 0.021 0.000 1.296 27 Y HN -0.220 nan 8.280 nan 0.000 0.494 28 S N 0.052 115.953 115.700 0.335 0.000 2.713 28 S HA 0.662 5.131 4.470 -0.000 0.000 0.283 28 S C 1.021 175.889 174.600 0.447 0.000 1.161 28 S CA -0.348 58.049 58.200 0.329 0.000 0.999 28 S CB 1.358 64.666 63.200 0.180 0.000 1.039 28 S HN 1.201 nan 8.310 nan 0.000 0.548 29 A N 0.317 123.313 122.820 0.292 0.000 1.933 29 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 29 A C 2.074 179.673 177.584 0.026 0.000 1.175 29 A CA 1.766 53.792 52.037 -0.018 0.000 0.628 29 A CB -1.207 17.588 19.000 -0.341 0.000 0.814 29 A HN 1.007 nan 8.150 nan 0.000 0.444 30 E N -0.198 120.029 120.200 0.045 0.000 2.110 30 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 30 E C 1.153 177.781 176.600 0.047 0.000 0.988 30 E CA 1.290 57.706 56.400 0.027 0.000 0.804 30 E CB -0.125 29.590 29.700 0.025 0.000 0.745 30 E HN 0.560 nan 8.360 nan 0.000 0.458 31 D N 0.110 120.567 120.400 0.095 0.000 2.097 31 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 31 D C 2.095 178.416 176.300 0.035 0.000 0.989 31 D CA 1.079 55.119 54.000 0.066 0.000 0.827 31 D CB -0.228 40.632 40.800 0.100 0.000 0.966 31 D HN 0.120 nan 8.370 nan 0.000 0.456 32 V N 1.085 121.052 119.914 0.089 0.000 2.233 32 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 32 V C 2.751 178.863 176.094 0.030 0.000 1.050 32 V CA 1.270 63.609 62.300 0.065 0.000 1.010 32 V CB -0.677 31.250 31.823 0.173 0.000 0.637 32 V HN 0.046 nan 8.190 nan 0.000 0.444 33 V N 1.175 121.097 119.914 0.014 0.000 2.469 33 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 33 V C 2.461 178.554 176.094 -0.001 0.000 1.064 33 V CA 2.371 64.668 62.300 -0.005 0.000 1.066 33 V CB -1.019 30.788 31.823 -0.026 0.000 0.667 33 V HN 0.802 nan 8.190 nan 0.000 0.461 34 K N 0.471 120.872 120.400 0.001 0.000 2.288 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 34 K C 1.656 178.254 176.600 -0.003 0.000 1.048 34 K CA 1.408 57.693 56.287 -0.003 0.000 0.956 34 K CB -0.216 32.281 32.500 -0.005 0.000 0.746 34 K HN 0.446 nan 8.250 nan 0.000 0.461 35 L N 0.386 121.610 121.223 0.003 0.000 2.592 35 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 35 L C 2.246 179.138 176.870 0.037 0.000 1.127 35 L CA -0.099 54.751 54.840 0.015 0.000 0.884 35 L CB -0.068 42.004 42.059 0.021 0.000 1.065 35 L HN 0.166 nan 8.230 nan 0.000 0.457 36 R N 0.508 121.023 120.500 0.025 0.000 2.066 36 R HA 0.171 4.510 4.340 -0.000 0.000 0.224 36 R C 0.805 177.117 176.300 0.019 0.000 1.122 36 R CA 0.735 56.850 56.100 0.025 0.000 0.974 36 R CB 0.113 30.420 30.300 0.013 0.000 0.871 36 R HN 0.376 nan 8.270 nan 0.000 0.435 37 G N -0.745 108.062 108.800 0.011 0.000 2.612 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 37 G C 0.322 175.224 174.900 0.003 0.000 1.274 37 G CA -0.145 44.960 45.100 0.008 0.000 0.849 37 G HN 0.236 nan 8.290 nan 0.000 0.595 38 S N -1.934 113.766 115.700 0.001 0.000 2.489 38 S HA 0.357 4.826 4.470 -0.000 0.000 0.228 38 S C 0.840 175.439 174.600 -0.002 0.000 0.995 38 S CA 1.292 59.491 58.200 -0.002 0.000 0.934 38 S CB 0.386 63.585 63.200 -0.002 0.000 0.771 38 S HN 1.523 nan 8.310 nan 0.000 0.522 39 V N 2.450 122.365 119.914 0.000 0.000 2.444 39 V HA 0.455 4.574 4.120 -0.000 0.000 0.294 39 V C -0.702 175.393 176.094 0.001 0.000 1.022 39 V CA -0.864 61.436 62.300 -0.000 0.000 0.850 39 V CB 1.504 33.327 31.823 0.000 0.000 0.992 39 V HN 0.490 nan 8.190 nan 0.000 0.426 40 N N 5.205 123.905 118.700 -0.000 0.000 2.569 40 N HA 0.482 5.222 4.740 -0.000 0.000 0.254 40 N C -2.601 172.908 175.510 -0.001 0.000 1.004 40 N CA -1.286 51.765 53.050 0.001 0.000 0.904 40 N CB 2.012 40.500 38.487 0.002 0.000 1.165 40 N HN 0.439 nan 8.380 nan 0.000 0.513 41 P HA 0.048 nan 4.420 nan 0.000 0.265 41 P C -0.554 176.743 177.300 -0.006 0.000 1.193 41 P CA 0.174 63.271 63.100 -0.004 0.000 0.765 41 P CB 0.616 32.313 31.700 -0.004 0.000 0.823 42 E N 1.110 121.305 120.200 -0.008 0.000 2.398 42 E HA 0.089 4.438 4.350 -0.000 0.000 0.263 42 E C -0.528 176.065 176.600 -0.012 0.000 1.046 42 E CA 0.126 56.520 56.400 -0.011 0.000 0.908 42 E CB 0.576 30.266 29.700 -0.015 0.000 0.963 42 E HN 0.428 nan 8.360 nan 0.000 0.431 43 C N 3.333 122.626 119.300 -0.012 0.000 2.787 43 C HA 0.151 4.611 4.460 -0.000 0.000 0.265 43 C C 1.731 176.709 174.990 -0.019 0.000 1.190 43 C CA -0.568 58.442 59.018 -0.012 0.000 1.616 43 C CB -0.802 26.935 27.740 -0.005 0.000 1.732 43 C HN 0.752 nan 8.230 nan 0.000 0.433 44 T N 1.522 116.055 114.554 -0.034 0.000 2.622 44 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 44 T C 1.937 176.594 174.700 -0.071 0.000 1.047 44 T CA 1.567 63.633 62.100 -0.058 0.000 1.159 44 T CB -0.080 68.739 68.868 -0.081 0.000 0.863 44 T HN 0.597 nan 8.240 nan 0.000 0.422 45 L N 0.781 121.964 121.223 -0.066 0.000 2.083 45 L HA -0.104 4.235 4.340 -0.000 0.000 0.209 45 L C 3.110 179.975 176.870 -0.008 0.000 1.083 45 L CA 1.272 56.077 54.840 -0.057 0.000 0.752 45 L CB -0.873 41.184 42.059 -0.003 0.000 0.899 45 L HN 0.273 nan 8.230 nan 0.000 0.433 46 A N -0.589 122.233 122.820 0.004 0.000 1.902 46 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 46 A C 2.300 179.896 177.584 0.020 0.000 1.181 46 A CA 1.221 53.271 52.037 0.021 0.000 0.623 46 A CB -0.365 18.646 19.000 0.020 0.000 0.818 46 A HN 0.381 nan 8.150 nan 0.000 0.443 47 Q N -0.155 119.648 119.800 0.005 0.000 2.030 47 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 47 Q C 2.266 178.267 176.000 0.002 0.000 0.986 47 Q CA 1.542 57.348 55.803 0.006 0.000 0.843 47 Q CB -0.581 28.153 28.738 -0.007 0.000 0.904 47 Q HN 0.722 nan 8.270 nan 0.000 0.420 48 L N -0.321 120.889 121.223 -0.022 0.000 2.012 48 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 48 L C 2.425 179.306 176.870 0.019 0.000 1.073 48 L CA 1.398 56.224 54.840 -0.024 0.000 0.748 48 L CB -0.961 41.042 42.059 -0.093 0.000 0.891 48 L HN 0.313 nan 8.230 nan 0.000 0.431 49 G N -0.709 108.113 108.800 0.037 0.000 2.408 49 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 49 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 49 G C 1.758 176.700 174.900 0.069 0.000 1.150 49 G CA 0.766 45.908 45.100 0.069 0.000 0.776 49 G HN 0.471 nan 8.290 nan 0.000 0.542 50 A N 1.147 124.004 122.820 0.062 0.000 1.898 50 A HA 0.331 4.651 4.320 -0.000 0.000 0.216 50 A C 2.805 180.446 177.584 0.094 0.000 1.181 50 A CA 2.122 54.203 52.037 0.074 0.000 0.620 50 A CB -0.751 18.284 19.000 0.057 0.000 0.819 50 A HN 0.709 nan 8.150 nan 0.000 0.442 51 A N -0.071 122.789 122.820 0.067 0.000 1.877 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 51 A C 2.150 179.814 177.584 0.134 0.000 1.186 51 A CA 2.000 54.087 52.037 0.084 0.000 0.620 51 A CB -0.469 18.556 19.000 0.043 0.000 0.822 51 A HN 0.555 nan 8.150 nan 0.000 0.443 52 K N -1.279 119.178 120.400 0.096 0.000 2.057 52 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 52 K C 2.036 178.695 176.600 0.098 0.000 1.049 52 K CA 1.837 58.177 56.287 0.088 0.000 0.931 52 K CB -0.240 32.300 32.500 0.068 0.000 0.714 52 K HN 0.351 nan 8.250 nan 0.000 0.440 53 M N 0.443 120.106 119.600 0.105 0.000 2.117 53 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 53 M C 1.796 178.182 176.300 0.144 0.000 1.065 53 M CA 1.547 56.897 55.300 0.084 0.000 1.114 53 M CB -0.512 32.122 32.600 0.056 0.000 1.361 53 M HN 0.392 nan 8.290 nan 0.000 0.408 54 W N 0.819 122.134 121.300 0.025 0.000 2.335 54 W HA -0.257 4.403 4.660 -0.001 0.000 0.311 54 W C 2.038 178.654 176.519 0.163 0.000 1.213 54 W CA 1.787 59.182 57.345 0.083 0.000 1.274 54 W CB -0.325 29.122 29.460 -0.021 0.000 1.148 54 W HN 0.194 nan 8.180 nan 0.000 0.498 55 R N 0.018 120.616 120.500 0.163 0.000 2.081 55 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 55 R C 2.447 178.746 176.300 -0.001 0.000 1.131 55 R CA 1.910 58.046 56.100 0.061 0.000 0.960 55 R CB -0.909 29.442 30.300 0.085 0.000 0.856 55 R HN 0.232 nan 8.270 nan 0.000 0.436 56 L N 0.439 121.664 121.223 0.003 0.000 2.012 56 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 56 L C 2.180 178.999 176.870 -0.085 0.000 1.073 56 L CA 1.329 56.152 54.840 -0.027 0.000 0.748 56 L CB -0.462 41.591 42.059 -0.010 0.000 0.891 56 L HN 0.233 nan 8.230 nan 0.000 0.431 57 L N -1.226 119.906 121.223 -0.151 0.000 2.456 57 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 57 L C 0.645 177.159 176.870 -0.593 0.000 1.148 57 L CA 0.647 55.292 54.840 -0.324 0.000 0.825 57 L CB -0.428 41.390 42.059 -0.402 0.000 0.937 57 L HN 0.330 nan 8.230 nan 0.000 0.450 58 H N -0.975 117.896 119.070 -0.331 0.000 2.505 58 H HA 0.362 4.917 4.556 -0.000 0.000 0.260 58 H C 1.016 176.245 175.328 -0.164 0.000 1.232 58 H CA 0.383 56.246 56.048 -0.308 0.000 0.991 58 H CB 0.480 29.959 29.762 -0.472 0.000 1.729 58 H HN 0.172 nan 8.280 nan 0.000 0.561 59 G N 0.230 108.989 108.800 -0.067 0.000 2.254 59 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 59 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 59 G C 1.026 175.910 174.900 -0.026 0.000 1.003 59 G CA 0.029 45.109 45.100 -0.035 0.000 0.622 59 G HN 0.495 nan 8.290 nan 0.000 0.507 60 E N 1.219 121.405 120.200 -0.023 0.000 2.476 60 E HA 0.216 4.566 4.350 -0.000 0.000 0.191 60 E C 1.341 177.925 176.600 -0.026 0.000 1.064 60 E CA 0.483 56.874 56.400 -0.015 0.000 0.866 60 E CB 0.249 29.949 29.700 0.001 0.000 0.952 60 E HN 0.676 nan 8.360 nan 0.000 0.492 61 S N 0.148 115.824 115.700 -0.041 0.000 2.603 61 S HA 0.166 4.636 4.470 -0.000 0.000 0.268 61 S C 0.900 175.457 174.600 -0.072 0.000 1.317 61 S CA -0.666 57.500 58.200 -0.058 0.000 1.012 61 S CB 1.769 64.926 63.200 -0.071 0.000 0.926 61 S HN -0.018 nan 8.310 nan 0.000 0.539 62 K N 1.095 121.438 120.400 -0.094 0.000 2.025 62 K HA -0.002 4.317 4.320 -0.000 0.000 0.207 62 K C 1.494 178.023 176.600 -0.119 0.000 1.049 62 K CA 1.186 57.417 56.287 -0.093 0.000 0.933 62 K CB -0.162 32.282 32.500 -0.093 0.000 0.714 62 K HN 0.580 nan 8.250 nan 0.000 0.438 63 K N -0.621 119.645 120.400 -0.223 0.000 2.387 63 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 63 K C 0.691 177.209 176.600 -0.136 0.000 1.022 63 K CA 0.451 56.586 56.287 -0.254 0.000 1.128 63 K CB 1.171 33.337 32.500 -0.556 0.000 0.853 63 K HN 0.376 nan 8.250 nan 0.000 0.523 64 G N 1.460 110.210 108.800 -0.084 0.000 2.217 64 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 64 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 64 G C -0.159 174.823 174.900 0.136 0.000 0.990 64 G CA 0.579 45.707 45.100 0.047 0.000 0.627 64 G HN 0.436 nan 8.290 nan 0.000 0.522 65 Y N -1.244 119.060 120.300 0.007 0.000 2.597 65 Y HA 0.786 5.336 4.550 -0.001 0.000 0.340 65 Y C -0.476 175.463 175.900 0.065 0.000 1.097 65 Y CA -2.214 55.908 58.100 0.036 0.000 1.037 65 Y CB 1.052 39.533 38.460 0.036 0.000 1.305 65 Y HN 0.116 nan 8.280 nan 0.000 0.463 66 I N 4.047 124.745 120.570 0.213 0.000 2.312 66 I HA 0.282 4.451 4.170 -0.000 0.000 0.290 66 I C -1.085 175.205 176.117 0.289 0.000 1.008 66 I CA -0.831 60.583 61.300 0.190 0.000 1.226 66 I CB 1.180 39.365 38.000 0.309 0.000 1.371 66 I HN 0.655 nan 8.210 nan 0.000 0.468 67 N N 4.869 123.672 118.700 0.172 0.000 2.417 67 N HA 0.428 5.167 4.740 -0.000 0.000 0.274 67 N C -1.019 174.574 175.510 0.137 0.000 0.987 67 N CA -0.571 52.582 53.050 0.172 0.000 0.912 67 N CB 1.741 40.353 38.487 0.209 0.000 1.177 67 N HN 0.363 nan 8.380 nan 0.000 0.490 68 S N 1.278 117.057 115.700 0.131 0.000 2.726 68 S HA 0.713 5.183 4.470 -0.000 0.000 0.308 68 S C -0.386 174.306 174.600 0.152 0.000 1.115 68 S CA -0.810 57.495 58.200 0.174 0.000 0.965 68 S CB 1.169 64.536 63.200 0.277 0.000 1.145 68 S HN 0.476 nan 8.310 nan 0.000 0.532 69 L N 0.884 122.217 121.223 0.183 0.000 2.431 69 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 69 L C 0.466 177.479 176.870 0.239 0.000 0.978 69 L CA -0.987 53.956 54.840 0.172 0.000 0.822 69 L CB 1.726 43.855 42.059 0.116 0.000 1.310 69 L HN 0.825 nan 8.230 nan 0.000 0.409 70 G N 1.755 110.724 108.800 0.282 0.000 2.313 70 G HA2 0.457 4.417 3.960 -0.000 0.000 0.250 70 G HA3 0.457 4.417 3.960 -0.000 0.000 0.250 70 G C -0.232 174.758 174.900 0.150 0.000 1.281 70 G CA 0.089 45.372 45.100 0.306 0.000 0.917 70 G HN 0.715 nan 8.290 nan 0.000 0.501 71 A N 2.397 125.273 122.820 0.094 0.000 2.342 71 A HA 0.656 4.976 4.320 -0.000 0.000 0.323 71 A C 0.700 178.284 177.584 0.001 0.000 1.125 71 A CA -0.796 51.269 52.037 0.046 0.000 0.785 71 A CB 1.191 20.215 19.000 0.041 0.000 1.221 71 A HN 1.260 nan 8.150 nan 0.000 0.463 72 L N 0.406 121.628 121.223 -0.000 0.000 2.858 72 L HA 0.401 4.740 4.340 -0.000 0.000 0.251 72 L C 0.557 177.407 176.870 -0.034 0.000 1.149 72 L CA 0.248 55.076 54.840 -0.020 0.000 0.955 72 L CB -0.042 42.016 42.059 -0.003 0.000 1.289 72 L HN 0.646 nan 8.230 nan 0.000 0.542 73 T N -4.273 110.258 114.554 -0.038 0.000 2.906 73 T HA 0.567 4.916 4.350 -0.000 0.000 0.295 73 T C 0.990 175.630 174.700 -0.100 0.000 1.075 73 T CA 0.002 62.067 62.100 -0.059 0.000 1.005 73 T CB 1.808 70.651 68.868 -0.041 0.000 1.136 73 T HN 0.031 nan 8.240 nan 0.000 0.498 74 G N 0.528 109.247 108.800 -0.135 0.000 2.422 74 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 74 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 74 G C 1.471 176.265 174.900 -0.178 0.000 1.146 74 G CA 0.765 45.738 45.100 -0.212 0.000 0.769 74 G HN 1.137 nan 8.290 nan 0.000 0.547 75 G N 0.027 108.749 108.800 -0.130 0.000 2.422 75 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 75 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 75 G C 1.773 176.624 174.900 -0.081 0.000 1.146 75 G CA 0.965 45.988 45.100 -0.128 0.000 0.769 75 G HN 0.504 nan 8.290 nan 0.000 0.547 76 Q N 0.020 119.792 119.800 -0.048 0.000 2.079 76 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 76 Q C 3.033 179.055 176.000 0.036 0.000 0.974 76 Q CA 1.068 56.873 55.803 0.002 0.000 0.840 76 Q CB -0.210 28.539 28.738 0.019 0.000 0.898 76 Q HN 0.479 nan 8.270 nan 0.000 0.430 77 A N 0.965 123.793 122.820 0.014 0.000 1.902 77 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 77 A C 2.048 179.787 177.584 0.259 0.000 1.181 77 A CA 1.102 53.203 52.037 0.106 0.000 0.623 77 A CB -0.643 18.319 19.000 -0.063 0.000 0.818 77 A HN 0.352 nan 8.150 nan 0.000 0.443 78 L N -0.264 121.056 121.223 0.162 0.000 1.990 78 L HA -0.235 4.104 4.340 -0.000 0.000 0.213 78 L C 2.354 179.324 176.870 0.165 0.000 1.072 78 L CA 2.450 57.417 54.840 0.212 0.000 0.755 78 L CB -0.706 41.369 42.059 0.026 0.000 0.889 78 L HN 0.389 nan 8.230 nan 0.000 0.432 79 Q N -0.417 119.438 119.800 0.092 0.000 2.226 79 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 79 Q C 2.191 178.260 176.000 0.115 0.000 0.975 79 Q CA 1.647 57.512 55.803 0.103 0.000 0.866 79 Q CB -0.393 28.405 28.738 0.100 0.000 0.915 79 Q HN 0.721 nan 8.270 nan 0.000 0.440 80 Q N -0.177 119.695 119.800 0.121 0.000 2.123 80 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 80 Q C 2.054 178.100 176.000 0.077 0.000 0.966 80 Q CA 1.113 56.980 55.803 0.106 0.000 0.845 80 Q CB -0.089 28.726 28.738 0.128 0.000 0.907 80 Q HN 0.376 nan 8.270 nan 0.000 0.439 81 A N 1.715 124.591 122.820 0.093 0.000 1.873 81 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 81 A C 1.903 179.455 177.584 -0.052 0.000 1.186 81 A CA 1.390 53.414 52.037 -0.022 0.000 0.616 81 A CB -0.272 18.703 19.000 -0.043 0.000 0.823 81 A HN 0.152 nan 8.150 nan 0.000 0.442 82 K N -0.295 120.126 120.400 0.035 0.000 2.209 82 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 82 K C 1.823 178.435 176.600 0.020 0.000 1.048 82 K CA 0.910 57.210 56.287 0.021 0.000 0.940 82 K CB -0.212 32.343 32.500 0.091 0.000 0.729 82 K HN 0.442 nan 8.250 nan 0.000 0.451 83 A N 0.130 122.973 122.820 0.039 0.000 2.238 83 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 83 A C 1.436 179.024 177.584 0.006 0.000 1.177 83 A CA 0.872 52.932 52.037 0.038 0.000 0.804 83 A CB -0.146 18.888 19.000 0.057 0.000 0.823 83 A HN 0.399 nan 8.150 nan 0.000 0.482 84 G N -1.107 107.680 108.800 -0.022 0.000 2.179 84 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 84 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 84 G C 0.107 174.989 174.900 -0.031 0.000 0.990 84 G CA -0.017 45.060 45.100 -0.038 0.000 0.646 84 G HN 0.285 nan 8.290 nan 0.000 0.517 85 I N 1.294 121.860 120.570 -0.006 0.000 2.752 85 I HA 0.134 4.303 4.170 -0.000 0.000 0.287 85 I C 1.338 177.456 176.117 0.001 0.000 1.188 85 I CA 0.727 62.037 61.300 0.016 0.000 1.427 85 I CB 0.749 38.784 38.000 0.057 0.000 1.365 85 I HN 0.310 nan 8.210 nan 0.000 0.585 86 E N 3.444 123.653 120.200 0.016 0.000 2.476 86 E HA 0.349 4.699 4.350 -0.000 0.000 0.199 86 E C 0.005 176.631 176.600 0.044 0.000 1.021 86 E CA -0.001 56.403 56.400 0.007 0.000 0.907 86 E CB 0.723 30.421 29.700 -0.005 0.000 0.974 86 E HN 0.717 nan 8.360 nan 0.000 0.489 87 A N 0.562 123.442 122.820 0.101 0.000 2.547 87 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 87 A C -1.100 176.603 177.584 0.197 0.000 1.056 87 A CA -0.614 51.506 52.037 0.139 0.000 0.688 87 A CB 1.585 20.668 19.000 0.139 0.000 1.282 87 A HN -0.016 nan 8.150 nan 0.000 0.400 88 V N 2.070 122.105 119.914 0.201 0.000 2.427 88 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 88 V C -0.786 175.436 176.094 0.214 0.000 1.034 88 V CA -0.309 62.118 62.300 0.212 0.000 0.893 88 V CB 1.244 33.196 31.823 0.215 0.000 0.982 88 V HN 0.805 nan 8.190 nan 0.000 0.452 89 Y N 5.587 125.950 120.300 0.106 0.000 2.328 89 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 89 Y C -0.516 175.415 175.900 0.051 0.000 1.008 89 Y CA -0.843 57.290 58.100 0.055 0.000 1.129 89 Y CB 1.383 39.833 38.460 -0.017 0.000 1.185 89 Y HN 0.557 nan 8.280 nan 0.000 0.476 90 L N 6.949 127.690 121.223 -0.803 0.000 2.313 90 L HA 0.370 4.709 4.340 -0.000 0.000 0.273 90 L C -0.209 176.220 176.870 -0.735 0.000 1.028 90 L CA -0.439 54.064 54.840 -0.561 0.000 0.871 90 L CB 0.575 42.451 42.059 -0.306 0.000 1.242 90 L HN 0.734 nan 8.230 nan 0.000 0.434 91 S N 2.422 117.860 115.700 -0.437 0.000 2.528 91 S HA 0.228 4.697 4.470 -0.000 0.000 0.277 91 S C 1.341 175.997 174.600 0.094 0.000 1.297 91 S CA 0.102 58.305 58.200 0.005 0.000 1.052 91 S CB 1.580 64.978 63.200 0.330 0.000 0.917 91 S HN 0.782 nan 8.310 nan 0.000 0.492 92 G N 3.509 112.434 108.800 0.208 0.000 2.448 92 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 92 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 92 G C 1.011 176.081 174.900 0.283 0.000 1.135 92 G CA 0.186 45.425 45.100 0.232 0.000 0.784 92 G HN 0.890 nan 8.290 nan 0.000 0.543 93 W N 1.202 122.594 121.300 0.153 0.000 2.355 93 W HA -0.102 4.558 4.660 0.000 0.000 0.309 93 W C 2.852 179.391 176.519 0.033 0.000 1.206 93 W CA 1.583 58.996 57.345 0.115 0.000 1.284 93 W CB 0.150 29.676 29.460 0.109 0.000 1.145 93 W HN 0.241 nan 8.180 nan 0.000 0.502 94 Q N -0.597 119.484 119.800 0.467 0.000 2.119 94 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 94 Q C 2.058 178.090 176.000 0.052 0.000 0.972 94 Q CA 1.789 57.750 55.803 0.263 0.000 0.847 94 Q CB -0.541 28.288 28.738 0.152 0.000 0.903 94 Q HN 0.217 nan 8.270 nan 0.000 0.433 95 V N 0.949 120.848 119.914 -0.025 0.000 2.427 95 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 95 V C 2.232 178.177 176.094 -0.249 0.000 1.051 95 V CA 1.772 63.953 62.300 -0.199 0.000 1.048 95 V CB -0.821 30.787 31.823 -0.358 0.000 0.666 95 V HN 0.378 nan 8.190 nan 0.000 0.456 96 A N -0.085 122.641 122.820 -0.158 0.000 1.898 96 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 96 A C 2.370 179.943 177.584 -0.018 0.000 1.181 96 A CA 1.947 54.001 52.037 0.028 0.000 0.620 96 A CB -0.645 18.420 19.000 0.109 0.000 0.819 96 A HN 0.552 nan 8.150 nan 0.000 0.442 97 A N -1.798 120.938 122.820 -0.140 0.000 1.970 97 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 97 A C 1.508 179.134 177.584 0.071 0.000 1.170 97 A CA 1.944 53.924 52.037 -0.095 0.000 0.645 97 A CB -0.067 18.804 19.000 -0.215 0.000 0.816 97 A HN 0.395 nan 8.150 nan 0.000 0.447 98 D N -3.568 116.868 120.400 0.060 0.000 2.583 98 D HA 0.360 4.999 4.640 -0.000 0.000 0.282 98 D C -0.056 176.274 176.300 0.051 0.000 1.485 98 D CA 0.710 54.791 54.000 0.134 0.000 0.834 98 D CB 0.573 41.566 40.800 0.323 0.000 1.258 98 D HN 0.229 nan 8.370 nan 0.000 0.470 99 A N 0.888 123.694 122.820 -0.022 0.000 2.958 99 A HA 0.337 4.657 4.320 -0.000 0.000 0.214 99 A C -0.290 177.228 177.584 -0.110 0.000 0.902 99 A CA -0.689 51.316 52.037 -0.052 0.000 1.136 99 A CB -0.692 18.279 19.000 -0.050 0.000 1.250 99 A HN 0.196 nan 8.150 nan 0.000 0.497 100 N N -0.997 117.640 118.700 -0.105 0.000 2.483 100 N HA 0.567 5.307 4.740 -0.000 0.000 0.285 100 N C 0.422 175.911 175.510 -0.034 0.000 1.210 100 N CA -0.890 52.087 53.050 -0.122 0.000 0.931 100 N CB 0.697 39.120 38.487 -0.107 0.000 1.220 100 N HN -0.002 nan 8.380 nan 0.000 0.542 101 L N -0.888 120.331 121.223 -0.006 0.000 2.551 101 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 101 L C 1.614 178.510 176.870 0.043 0.000 1.153 101 L CA 0.646 55.493 54.840 0.012 0.000 0.851 101 L CB -0.490 41.572 42.059 0.004 0.000 0.959 101 L HN 0.838 nan 8.230 nan 0.000 0.451 102 A N -0.319 122.556 122.820 0.093 0.000 2.275 102 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 102 A C 1.569 179.167 177.584 0.022 0.000 1.201 102 A CA 0.482 52.580 52.037 0.101 0.000 0.843 102 A CB -0.124 19.017 19.000 0.235 0.000 0.873 102 A HN 0.353 nan 8.150 nan 0.000 0.492 103 A N -0.720 122.095 122.820 -0.009 0.000 2.822 103 A HA -0.090 4.230 4.320 -0.000 0.000 0.287 103 A C 0.451 177.974 177.584 -0.103 0.000 1.479 103 A CA 0.966 52.976 52.037 -0.046 0.000 0.779 103 A CB -2.311 16.670 19.000 -0.031 0.000 1.022 103 A HN 0.842 nan 8.150 nan 0.000 0.532 104 S N -1.273 114.308 115.700 -0.198 0.000 2.599 104 S HA 0.771 5.241 4.470 -0.000 0.000 0.287 104 S C -0.209 174.118 174.600 -0.455 0.000 1.105 104 S CA -0.191 57.782 58.200 -0.378 0.000 0.899 104 S CB 1.678 64.486 63.200 -0.654 0.000 1.100 104 S HN 0.856 nan 8.310 nan 0.000 0.482 105 M N 2.880 122.256 119.600 -0.374 0.000 2.108 105 M HA 0.489 4.968 4.480 -0.000 0.000 0.354 105 M C -2.078 174.047 176.300 -0.290 0.000 1.229 105 M CA -0.078 55.091 55.300 -0.218 0.000 1.081 105 M CB 0.175 32.743 32.600 -0.054 0.000 1.606 105 M HN 0.737 nan 8.290 nan 0.000 0.467 106 Y N 4.742 125.019 120.300 -0.038 0.000 2.576 106 Y HA 0.628 5.178 4.550 -0.001 0.000 0.346 106 Y C -2.175 173.619 175.900 -0.177 0.000 1.018 106 Y CA -2.104 55.961 58.100 -0.058 0.000 1.050 106 Y CB 1.532 39.995 38.460 0.005 0.000 1.280 106 Y HN 0.567 nan 8.280 nan 0.000 0.474 107 P HA 0.007 nan 4.420 nan 0.000 0.275 107 P C -0.731 176.456 177.300 -0.188 0.000 1.266 107 P CA -0.234 62.771 63.100 -0.158 0.000 0.793 107 P CB 0.786 32.453 31.700 -0.055 0.000 1.074 108 D N 0.174 120.407 120.400 -0.278 0.000 2.608 108 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 108 D C -0.183 176.079 176.300 -0.064 0.000 1.123 108 D CA 0.304 54.208 54.000 -0.161 0.000 1.030 108 D CB -0.668 40.045 40.800 -0.144 0.000 1.093 108 D HN 0.190 nan 8.370 nan 0.000 0.497 109 Q N 0.568 120.312 119.800 -0.093 0.000 2.215 109 Q HA 0.189 4.529 4.340 -0.000 0.000 0.337 109 Q C -0.194 175.684 176.000 -0.205 0.000 0.887 109 Q CA -0.432 55.296 55.803 -0.124 0.000 1.134 109 Q CB 0.590 29.268 28.738 -0.099 0.000 1.303 109 Q HN 0.126 nan 8.270 nan 0.000 0.421 110 S N 0.617 116.153 115.700 -0.274 0.000 3.559 110 S HA -0.186 4.284 4.470 -0.000 0.000 0.369 110 S C 0.720 175.110 174.600 -0.350 0.000 0.987 110 S CA 0.513 58.436 58.200 -0.461 0.000 1.187 110 S CB -1.210 61.620 63.200 -0.617 0.000 0.914 110 S HN 0.563 nan 8.310 nan 0.000 0.480 111 L N -0.790 120.204 121.223 -0.381 0.000 2.529 111 L HA 0.178 4.518 4.340 -0.000 0.000 0.223 111 L C 1.093 177.697 176.870 -0.443 0.000 1.113 111 L CA 0.112 54.664 54.840 -0.480 0.000 0.861 111 L CB -0.124 41.432 42.059 -0.838 0.000 1.012 111 L HN 0.662 nan 8.230 nan 0.000 0.461 112 Y N -0.980 119.254 120.300 -0.110 0.000 2.326 112 Y HA 0.568 5.118 4.550 -0.001 0.000 0.324 112 Y C -2.435 173.454 175.900 -0.018 0.000 1.291 112 Y CA -4.215 53.902 58.100 0.028 0.000 1.348 112 Y CB -1.249 37.303 38.460 0.154 0.000 1.294 112 Y HN -0.206 nan 8.280 nan 0.000 0.525 113 P HA 0.065 nan 4.420 nan 0.000 0.264 113 P C 0.161 177.329 177.300 -0.220 0.000 1.193 113 P CA 0.646 63.723 63.100 -0.038 0.000 0.763 113 P CB 0.981 32.690 31.700 0.016 0.000 0.810 114 A N 4.056 126.521 122.820 -0.592 0.000 2.076 114 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 114 A C 1.477 178.790 177.584 -0.451 0.000 1.160 114 A CA 1.795 53.197 52.037 -1.058 0.000 0.653 114 A CB -1.282 17.235 19.000 -0.805 0.000 0.801 114 A HN 0.798 nan 8.150 nan 0.000 0.455 115 N N -1.136 117.433 118.700 -0.218 0.000 2.370 115 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 115 N C 1.106 176.572 175.510 -0.074 0.000 1.156 115 N CA 0.582 53.563 53.050 -0.115 0.000 0.839 115 N CB 0.170 38.610 38.487 -0.078 0.000 0.989 115 N HN 0.212 nan 8.380 nan 0.000 0.468 116 S N 0.523 116.196 115.700 -0.046 0.000 2.355 116 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 116 S C 2.043 176.583 174.600 -0.100 0.000 1.031 116 S CA 0.809 58.973 58.200 -0.061 0.000 0.993 116 S CB -0.177 62.969 63.200 -0.091 0.000 0.859 116 S HN 0.205 nan 8.310 nan 0.000 0.453 117 V N 2.870 122.745 119.914 -0.064 0.000 2.295 117 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 117 V C -0.857 175.191 176.094 -0.078 0.000 1.049 117 V CA 1.640 63.892 62.300 -0.081 0.000 1.024 117 V CB -1.780 30.021 31.823 -0.036 0.000 0.648 117 V HN 0.334 nan 8.190 nan 0.000 0.447 118 P HA -0.161 nan 4.420 nan 0.000 0.218 118 P C 1.584 178.849 177.300 -0.058 0.000 1.148 118 P CA 1.959 65.026 63.100 -0.055 0.000 0.822 118 P CB -0.129 31.543 31.700 -0.047 0.000 0.784 119 A N -0.727 122.055 122.820 -0.062 0.000 1.930 119 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 119 A C 2.259 179.800 177.584 -0.072 0.000 1.175 119 A CA 1.581 53.582 52.037 -0.061 0.000 0.627 119 A CB -1.541 17.424 19.000 -0.059 0.000 0.815 119 A HN 0.071 nan 8.150 nan 0.000 0.443 120 V N -0.568 119.294 119.914 -0.086 0.000 2.591 120 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 120 V C 2.499 178.531 176.094 -0.103 0.000 1.053 120 V CA 1.519 63.760 62.300 -0.098 0.000 1.068 120 V CB -0.405 31.352 31.823 -0.109 0.000 0.689 120 V HN 0.353 nan 8.190 nan 0.000 0.462 121 V N 0.338 120.199 119.914 -0.089 0.000 2.343 121 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 121 V C 2.471 178.520 176.094 -0.075 0.000 1.051 121 V CA 2.452 64.705 62.300 -0.078 0.000 1.036 121 V CB -0.509 31.282 31.823 -0.053 0.000 0.654 121 V HN 0.697 nan 8.190 nan 0.000 0.451 122 E N 0.192 120.354 120.200 -0.062 0.000 2.077 122 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 122 E C 2.443 178.997 176.600 -0.076 0.000 0.989 122 E CA 1.364 57.734 56.400 -0.051 0.000 0.800 122 E CB -0.079 29.597 29.700 -0.040 0.000 0.746 122 E HN 0.524 nan 8.360 nan 0.000 0.452 123 R N 0.128 120.572 120.500 -0.095 0.000 2.083 123 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 123 R C 2.535 178.721 176.300 -0.190 0.000 1.137 123 R CA 1.730 57.760 56.100 -0.116 0.000 0.951 123 R CB -0.352 29.882 30.300 -0.109 0.000 0.851 123 R HN 0.316 nan 8.270 nan 0.000 0.434 124 I N 0.980 121.404 120.570 -0.243 0.000 2.252 124 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 124 I C 1.873 177.633 176.117 -0.595 0.000 1.102 124 I CA 1.039 62.062 61.300 -0.462 0.000 1.385 124 I CB -0.353 37.389 38.000 -0.430 0.000 1.064 124 I HN 0.170 nan 8.210 nan 0.000 0.414 125 N N 0.987 119.533 118.700 -0.258 0.000 2.244 125 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 125 N C 1.571 177.080 175.510 -0.001 0.000 1.016 125 N CA 1.062 54.092 53.050 -0.032 0.000 0.866 125 N CB -0.435 38.115 38.487 0.105 0.000 0.980 125 N HN 0.348 nan 8.380 nan 0.000 0.430 126 N N 0.202 118.863 118.700 -0.066 0.000 2.142 126 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 126 N C 1.586 177.045 175.510 -0.084 0.000 1.023 126 N CA 1.036 54.062 53.050 -0.039 0.000 0.852 126 N CB -0.693 37.770 38.487 -0.041 0.000 0.998 126 N HN 0.194 nan 8.380 nan 0.000 0.424 127 T N 0.774 115.221 114.554 -0.177 0.000 2.746 127 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 127 T C 1.780 176.384 174.700 -0.160 0.000 1.039 127 T CA 0.871 62.854 62.100 -0.195 0.000 1.142 127 T CB -0.387 68.324 68.868 -0.261 0.000 0.866 127 T HN 0.250 nan 8.240 nan 0.000 0.444 128 F N 1.090 120.908 119.950 -0.219 0.000 2.186 128 F HA -0.048 4.479 4.527 0.000 0.000 0.299 128 F C 2.814 178.320 175.800 -0.490 0.000 1.090 128 F CA 0.535 58.288 58.000 -0.412 0.000 1.307 128 F CB -0.181 38.542 39.000 -0.461 0.000 1.019 128 F HN -0.013 nan 8.300 nan 0.000 0.489 129 R N 0.113 120.611 120.500 -0.004 0.000 2.073 129 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 129 R C 2.230 178.465 176.300 -0.109 0.000 1.134 129 R CA 1.422 57.570 56.100 0.080 0.000 0.952 129 R CB -0.406 29.976 30.300 0.137 0.000 0.850 129 R HN 0.050 nan 8.270 nan 0.000 0.433 130 R N 1.014 121.418 120.500 -0.161 0.000 2.083 130 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 130 R C 2.008 178.118 176.300 -0.317 0.000 1.137 130 R CA 1.947 57.901 56.100 -0.242 0.000 0.951 130 R CB -0.680 29.529 30.300 -0.152 0.000 0.851 130 R HN 0.263 nan 8.270 nan 0.000 0.434 131 A N -0.149 122.427 122.820 -0.407 0.000 1.933 131 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 131 A C 1.960 179.175 177.584 -0.614 0.000 1.175 131 A CA 1.921 53.544 52.037 -0.689 0.000 0.628 131 A CB -0.783 17.462 19.000 -1.259 0.000 0.814 131 A HN 0.567 nan 8.150 nan 0.000 0.444 132 D N -1.088 119.073 120.400 -0.398 0.000 2.149 132 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 132 D C 2.091 178.421 176.300 0.049 0.000 0.972 132 D CA 1.366 55.353 54.000 -0.022 0.000 0.835 132 D CB -0.105 40.745 40.800 0.084 0.000 0.966 132 D HN 0.575 nan 8.370 nan 0.000 0.476 133 Q N -0.223 119.512 119.800 -0.108 0.000 2.079 133 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 133 Q C 2.381 178.362 176.000 -0.031 0.000 0.974 133 Q CA 1.014 56.732 55.803 -0.143 0.000 0.840 133 Q CB 0.009 28.392 28.738 -0.593 0.000 0.898 133 Q HN 0.445 nan 8.270 nan 0.000 0.430 134 I N 0.624 121.122 120.570 -0.120 0.000 2.127 134 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 134 I C 2.683 178.879 176.117 0.131 0.000 1.075 134 I CA 1.544 62.863 61.300 0.031 0.000 1.334 134 I CB -0.403 37.578 38.000 -0.031 0.000 1.040 134 I HN 0.340 nan 8.210 nan 0.000 0.405 135 Q N 0.747 120.632 119.800 0.142 0.000 2.002 135 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 135 Q C 2.323 178.485 176.000 0.269 0.000 0.988 135 Q CA 2.265 58.197 55.803 0.215 0.000 0.843 135 Q CB -0.439 28.473 28.738 0.290 0.000 0.908 135 Q HN 0.640 nan 8.270 nan 0.000 0.420 136 W N 1.297 122.675 121.300 0.131 0.000 2.321 136 W HA -0.206 4.454 4.660 -0.000 0.000 0.306 136 W C 2.172 178.758 176.519 0.111 0.000 1.217 136 W CA 2.168 59.591 57.345 0.130 0.000 1.257 136 W CB -0.500 29.038 29.460 0.129 0.000 1.145 136 W HN 0.410 nan 8.180 nan 0.000 0.509 137 S N 0.513 116.396 115.700 0.305 0.000 2.474 137 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 137 S C 1.606 176.245 174.600 0.066 0.000 0.997 137 S CA 0.902 59.216 58.200 0.190 0.000 0.949 137 S CB -0.511 62.877 63.200 0.312 0.000 0.766 137 S HN 0.222 nan 8.310 nan 0.000 0.517 138 A N 0.342 123.204 122.820 0.069 0.000 2.415 138 A HA 0.641 4.960 4.320 -0.000 0.000 0.248 138 A C 1.642 179.217 177.584 -0.014 0.000 1.299 138 A CA 0.231 52.289 52.037 0.035 0.000 0.899 138 A CB -1.192 17.847 19.000 0.064 0.000 0.997 138 A HN 1.385 nan 8.150 nan 0.000 0.506 139 G N -0.339 108.407 108.800 -0.090 0.000 2.212 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.266 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.266 139 G C 0.241 175.068 174.900 -0.121 0.000 0.978 139 G CA 0.443 45.448 45.100 -0.158 0.000 0.632 139 G HN 0.551 nan 8.290 nan 0.000 0.537 140 I N 1.423 121.984 120.570 -0.014 0.000 2.533 140 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 140 I C 0.593 176.789 176.117 0.131 0.000 1.109 140 I CA 0.369 61.714 61.300 0.075 0.000 1.412 140 I CB 0.613 38.703 38.000 0.150 0.000 1.396 140 I HN 0.211 nan 8.210 nan 0.000 0.543 141 E N 7.086 127.336 120.200 0.083 0.000 2.392 141 E HA 0.402 4.751 4.350 -0.000 0.000 0.269 141 E C -2.545 173.930 176.600 -0.209 0.000 0.924 141 E CA -2.251 54.180 56.400 0.053 0.000 0.784 141 E CB 1.476 31.143 29.700 -0.056 0.000 1.292 141 E HN 0.265 nan 8.360 nan 0.000 0.447 142 P HA -0.051 nan 4.420 nan 0.000 0.255 142 P C 0.421 177.470 177.300 -0.418 0.000 1.173 142 P CA 1.315 63.819 63.100 -0.993 0.000 0.780 142 P CB 0.057 31.412 31.700 -0.575 0.000 0.758 143 G N 2.518 111.130 108.800 -0.313 0.000 2.380 143 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 143 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 143 G C -0.018 174.863 174.900 -0.031 0.000 1.001 143 G CA -0.334 44.700 45.100 -0.110 0.000 0.668 143 G HN 0.593 nan 8.290 nan 0.000 0.483 144 D N 1.978 122.375 120.400 -0.006 0.000 2.371 144 D HA 0.353 4.993 4.640 -0.000 0.000 0.256 144 D C -0.689 175.667 176.300 0.093 0.000 1.193 144 D CA -1.457 52.574 54.000 0.051 0.000 0.881 144 D CB 1.477 42.321 40.800 0.073 0.000 1.143 144 D HN 0.052 nan 8.370 nan 0.000 0.473 145 P HA -0.181 nan 4.420 nan 0.000 0.220 145 P C 0.574 177.911 177.300 0.062 0.000 1.144 145 P CA 1.331 64.463 63.100 0.054 0.000 0.808 145 P CB 0.065 31.786 31.700 0.034 0.000 0.763 146 R N -3.550 116.998 120.500 0.080 0.000 2.476 146 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 146 R C 0.449 176.792 176.300 0.072 0.000 0.941 146 R CA -0.477 55.661 56.100 0.062 0.000 1.088 146 R CB -0.698 29.634 30.300 0.053 0.000 1.216 146 R HN 0.102 nan 8.270 nan 0.000 0.533 147 Y N 1.898 122.195 120.300 -0.005 0.000 2.544 147 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 147 Y C -0.513 175.337 175.900 -0.084 0.000 1.136 147 Y CA -0.366 57.729 58.100 -0.008 0.000 1.417 147 Y CB 0.770 39.242 38.460 0.019 0.000 1.229 147 Y HN -0.218 nan 8.280 nan 0.000 0.532 148 V N 6.733 126.099 119.914 -0.913 0.000 2.459 148 V HA 0.133 4.253 4.120 -0.000 0.000 0.295 148 V C -0.559 174.670 176.094 -1.443 0.000 1.029 148 V CA -0.955 60.718 62.300 -1.044 0.000 0.874 148 V CB 1.604 32.815 31.823 -1.020 0.000 0.985 148 V HN 0.740 nan 8.190 nan 0.000 0.438 149 D N 3.001 122.838 120.400 -0.938 0.000 2.393 149 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 149 D C 0.414 176.377 176.300 -0.562 0.000 1.192 149 D CA 0.100 53.789 54.000 -0.519 0.000 0.882 149 D CB 0.501 41.237 40.800 -0.107 0.000 1.038 149 D HN 0.526 nan 8.370 nan 0.000 0.499 150 Y N 2.095 122.111 120.300 -0.473 0.000 2.516 150 Y HA 0.068 4.618 4.550 -0.000 0.000 0.291 150 Y C 0.852 176.035 175.900 -1.194 0.000 1.131 150 Y CA 0.105 57.741 58.100 -0.773 0.000 1.281 150 Y CB 0.059 38.081 38.460 -0.729 0.000 1.013 150 Y HN 0.328 nan 8.280 nan 0.000 0.554 151 F N 1.874 121.624 119.950 -0.333 0.000 2.652 151 F HA 0.160 4.687 4.527 -0.001 0.000 0.352 151 F C -0.072 175.575 175.800 -0.256 0.000 1.259 151 F CA -0.415 57.422 58.000 -0.272 0.000 1.249 151 F CB -0.528 38.449 39.000 -0.039 0.000 1.628 151 F HN -0.178 nan 8.300 nan 0.000 0.654 152 L N 3.647 124.649 121.223 -0.368 0.000 2.397 152 L HA 0.303 4.642 4.340 -0.000 0.000 0.271 152 L C -2.104 174.842 176.870 0.127 0.000 1.148 152 L CA -2.179 52.609 54.840 -0.087 0.000 0.825 152 L CB 0.246 42.247 42.059 -0.097 0.000 1.117 152 L HN 0.153 nan 8.230 nan 0.000 0.456 153 P HA 0.147 nan 4.420 nan 0.000 0.268 153 P C -0.676 176.696 177.300 0.121 0.000 1.205 153 P CA 0.201 63.365 63.100 0.107 0.000 0.771 153 P CB 0.518 32.251 31.700 0.056 0.000 0.858 154 I N 2.569 123.207 120.570 0.114 0.000 2.354 154 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 154 I C -0.243 175.890 176.117 0.027 0.000 0.989 154 I CA -0.940 60.412 61.300 0.087 0.000 1.188 154 I CB 1.621 39.668 38.000 0.078 0.000 1.342 154 I HN -0.026 nan 8.210 nan 0.000 0.457 155 V N 6.085 126.012 119.914 0.022 0.000 2.350 155 V HA 0.638 4.758 4.120 -0.000 0.000 0.276 155 V C 0.320 176.371 176.094 -0.071 0.000 1.028 155 V CA -0.393 61.916 62.300 0.014 0.000 0.860 155 V CB 1.125 33.003 31.823 0.092 0.000 0.990 155 V HN 0.823 nan 8.190 nan 0.000 0.453 156 A N 3.372 126.134 122.820 -0.097 0.000 2.355 156 A HA 0.625 4.945 4.320 -0.000 0.000 0.317 156 A C -0.528 176.827 177.584 -0.383 0.000 1.094 156 A CA -0.602 51.300 52.037 -0.225 0.000 0.764 156 A CB 1.188 20.096 19.000 -0.153 0.000 1.230 156 A HN 0.721 nan 8.150 nan 0.000 0.448 157 D N 2.562 122.655 120.400 -0.512 0.000 2.338 157 D HA 0.400 5.040 4.640 -0.000 0.000 0.255 157 D C 0.790 176.859 176.300 -0.385 0.000 1.237 157 D CA 0.584 54.133 54.000 -0.752 0.000 0.883 157 D CB 1.137 41.788 40.800 -0.248 0.000 1.087 157 D HN 0.487 nan 8.370 nan 0.000 0.485 158 A N 4.198 126.711 122.820 -0.512 0.000 2.423 158 A HA 0.156 4.476 4.320 -0.000 0.000 0.246 158 A C 1.105 178.519 177.584 -0.285 0.000 1.278 158 A CA 0.131 51.907 52.037 -0.434 0.000 0.903 158 A CB -0.229 18.168 19.000 -1.006 0.000 0.997 158 A HN 0.779 nan 8.150 nan 0.000 0.510 159 E N -1.445 118.655 120.200 -0.167 0.000 3.287 159 E HA -0.363 3.986 4.350 -0.000 0.000 0.405 159 E C 0.979 177.517 176.600 -0.103 0.000 1.541 159 E CA 1.316 57.649 56.400 -0.111 0.000 1.405 159 E CB -1.341 28.202 29.700 -0.261 0.000 1.576 159 E HN 0.897 nan 8.360 nan 0.000 0.474 160 A N 0.635 123.350 122.820 -0.175 0.000 2.535 160 A HA 0.539 4.859 4.320 -0.000 0.000 0.273 160 A C 1.205 178.840 177.584 0.085 0.000 1.267 160 A CA 1.237 53.263 52.037 -0.019 0.000 0.940 160 A CB 0.596 19.539 19.000 -0.096 0.000 1.101 160 A HN 1.168 nan 8.150 nan 0.000 0.521 161 G N -1.384 107.492 108.800 0.127 0.000 2.179 161 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 161 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 161 G C 0.408 175.498 174.900 0.317 0.000 0.977 161 G CA -0.052 45.253 45.100 0.342 0.000 0.641 161 G HN 1.026 nan 8.290 nan 0.000 0.533 162 F N -1.311 118.648 119.950 0.014 0.000 3.074 162 F HA 0.040 4.566 4.527 -0.001 0.000 0.287 162 F C 1.659 177.456 175.800 -0.006 0.000 0.932 162 F CA 2.169 60.152 58.000 -0.029 0.000 0.995 162 F CB -1.313 37.658 39.000 -0.048 0.000 0.966 162 F HN 1.751 nan 8.300 nan 0.000 0.721 163 G N -1.221 107.633 108.800 0.089 0.000 2.295 163 G HA2 0.450 4.410 3.960 -0.000 0.000 0.155 163 G HA3 0.450 4.410 3.960 -0.000 0.000 0.155 163 G C 0.192 175.121 174.900 0.049 0.000 1.307 163 G CA -0.077 45.064 45.100 0.068 0.000 1.140 163 G HN 0.827 nan 8.290 nan 0.000 0.470 164 G N -1.115 107.713 108.800 0.046 0.000 2.531 164 G HA2 0.622 4.582 3.960 -0.000 0.000 0.281 164 G HA3 0.622 4.582 3.960 -0.000 0.000 0.281 164 G C 1.604 176.523 174.900 0.031 0.000 1.382 164 G CA 1.459 46.574 45.100 0.025 0.000 1.045 164 G HN 1.787 nan 8.290 nan 0.000 0.533 165 V N -1.572 118.343 119.914 0.002 0.000 2.594 165 V HA -0.070 4.050 4.120 -0.000 0.000 0.253 165 V C 2.471 178.589 176.094 0.040 0.000 1.069 165 V CA 1.472 63.769 62.300 -0.005 0.000 1.082 165 V CB -0.851 30.944 31.823 -0.047 0.000 0.680 165 V HN 0.485 nan 8.190 nan 0.000 0.469 166 L N 0.455 121.696 121.223 0.030 0.000 2.179 166 L HA -0.018 4.321 4.340 -0.000 0.000 0.208 166 L C 2.504 179.463 176.870 0.149 0.000 1.096 166 L CA 1.822 56.696 54.840 0.057 0.000 0.779 166 L CB -0.704 41.350 42.059 -0.007 0.000 0.922 166 L HN 0.375 nan 8.230 nan 0.000 0.443 167 N N 0.565 119.341 118.700 0.127 0.000 2.142 167 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 167 N C 1.948 177.585 175.510 0.213 0.000 1.023 167 N CA 1.345 54.488 53.050 0.155 0.000 0.852 167 N CB -0.239 38.341 38.487 0.155 0.000 0.998 167 N HN 0.265 nan 8.380 nan 0.000 0.424 168 A N 0.345 123.297 122.820 0.220 0.000 1.902 168 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 168 A C 2.005 179.744 177.584 0.259 0.000 1.181 168 A CA 0.985 53.193 52.037 0.284 0.000 0.623 168 A CB -0.938 18.137 19.000 0.125 0.000 0.818 168 A HN 0.350 nan 8.150 nan 0.000 0.443 169 F N 0.841 120.820 119.950 0.049 0.000 2.075 169 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 169 F C 2.322 178.156 175.800 0.057 0.000 1.113 169 F CA 2.162 60.178 58.000 0.027 0.000 1.218 169 F CB -0.048 38.945 39.000 -0.011 0.000 0.984 169 F HN 0.197 nan 8.300 nan 0.000 0.472 170 E N 0.425 120.753 120.200 0.212 0.000 2.150 170 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 170 E C 2.481 179.103 176.600 0.036 0.000 0.985 170 E CA 0.806 57.262 56.400 0.093 0.000 0.814 170 E CB -0.690 29.087 29.700 0.129 0.000 0.752 170 E HN 0.470 nan 8.360 nan 0.000 0.466 171 L N 0.049 121.331 121.223 0.098 0.000 2.005 171 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 171 L C 2.451 179.361 176.870 0.067 0.000 1.072 171 L CA 1.194 56.089 54.840 0.091 0.000 0.744 171 L CB -0.176 41.993 42.059 0.184 0.000 0.895 171 L HN 0.184 nan 8.230 nan 0.000 0.433 172 M N 0.327 119.998 119.600 0.119 0.000 2.108 172 M HA -0.287 4.193 4.480 -0.000 0.000 0.261 172 M C 2.164 178.438 176.300 -0.045 0.000 1.066 172 M CA 1.899 57.248 55.300 0.082 0.000 1.107 172 M CB -0.407 32.246 32.600 0.087 0.000 1.356 172 M HN 0.031 nan 8.290 nan 0.000 0.406 173 K N -0.725 119.591 120.400 -0.140 0.000 2.063 173 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 173 K C 1.800 178.358 176.600 -0.070 0.000 1.048 173 K CA 1.572 57.767 56.287 -0.155 0.000 0.928 173 K CB -0.278 32.097 32.500 -0.207 0.000 0.713 173 K HN 0.429 nan 8.250 nan 0.000 0.442 174 A N 0.702 123.495 122.820 -0.045 0.000 1.969 174 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 174 A C 2.056 179.624 177.584 -0.027 0.000 1.169 174 A CA 1.182 53.200 52.037 -0.032 0.000 0.635 174 A CB -0.324 18.659 19.000 -0.030 0.000 0.810 174 A HN 0.259 nan 8.150 nan 0.000 0.445 175 M N -0.407 119.181 119.600 -0.021 0.000 2.132 175 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 175 M C 2.126 178.421 176.300 -0.008 0.000 1.065 175 M CA 1.336 56.626 55.300 -0.017 0.000 1.122 175 M CB -1.098 31.496 32.600 -0.009 0.000 1.365 175 M HN 0.427 nan 8.290 nan 0.000 0.411 176 I N -0.322 120.244 120.570 -0.007 0.000 2.286 176 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 176 I C 2.169 178.283 176.117 -0.006 0.000 1.104 176 I CA 1.094 62.394 61.300 -0.000 0.000 1.397 176 I CB -0.391 37.605 38.000 -0.006 0.000 1.072 176 I HN 0.351 nan 8.210 nan 0.000 0.417 177 E N 1.046 121.236 120.200 -0.017 0.000 2.153 177 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 177 E C 2.232 178.827 176.600 -0.009 0.000 0.988 177 E CA 1.235 57.626 56.400 -0.014 0.000 0.811 177 E CB -0.142 29.547 29.700 -0.019 0.000 0.746 177 E HN 0.499 nan 8.360 nan 0.000 0.466 178 A N 0.232 123.046 122.820 -0.010 0.000 2.119 178 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 178 A C 1.752 179.340 177.584 0.006 0.000 1.153 178 A CA 1.116 53.148 52.037 -0.009 0.000 0.692 178 A CB -0.147 18.841 19.000 -0.021 0.000 0.799 178 A HN 0.356 nan 8.150 nan 0.000 0.458 179 G N -2.360 106.447 108.800 0.013 0.000 2.141 179 G HA2 0.223 4.182 3.960 -0.000 0.000 0.164 179 G HA3 0.223 4.182 3.960 -0.000 0.000 0.164 179 G C 0.274 175.201 174.900 0.046 0.000 1.009 179 G CA 0.116 45.236 45.100 0.033 0.000 0.677 179 G HN 1.417 nan 8.290 nan 0.000 0.508 180 A N -0.248 122.589 122.820 0.028 0.000 2.386 180 A HA 0.841 5.160 4.320 -0.000 0.000 0.248 180 A C 1.492 179.103 177.584 0.045 0.000 1.082 180 A CA 0.930 52.984 52.037 0.030 0.000 0.789 180 A CB 0.817 19.820 19.000 0.005 0.000 1.025 180 A HN 1.722 nan 8.150 nan 0.000 0.490 181 A N 0.712 123.562 122.820 0.050 0.000 2.085 181 A HA 0.616 4.936 4.320 -0.000 0.000 0.208 181 A C 0.992 178.610 177.584 0.058 0.000 1.191 181 A CA 1.220 53.290 52.037 0.056 0.000 0.799 181 A CB -0.122 18.912 19.000 0.056 0.000 0.877 181 A HN 2.139 nan 8.150 nan 0.000 0.473 182 A N -0.952 121.894 122.820 0.042 0.000 2.549 182 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 182 A C -1.340 176.283 177.584 0.064 0.000 1.061 182 A CA -0.379 51.695 52.037 0.062 0.000 0.690 182 A CB 1.419 20.425 19.000 0.011 0.000 1.287 182 A HN 0.508 nan 8.150 nan 0.000 0.402 183 V N 2.207 122.192 119.914 0.119 0.000 2.760 183 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 183 V C -0.939 175.272 176.094 0.194 0.000 1.077 183 V CA -0.605 61.737 62.300 0.071 0.000 0.910 183 V CB 2.051 33.910 31.823 0.060 0.000 1.008 183 V HN 1.205 nan 8.190 nan 0.000 0.424 184 H N 1.773 120.908 119.070 0.108 0.000 2.469 184 H HA 0.811 5.366 4.556 -0.000 0.000 0.342 184 H C -1.728 173.596 175.328 -0.007 0.000 1.115 184 H CA -1.110 55.077 56.048 0.231 0.000 1.204 184 H CB 1.253 31.305 29.762 0.483 0.000 1.492 184 H HN 0.365 nan 8.280 nan 0.000 0.499 185 F N 1.308 121.430 119.950 0.287 0.000 2.532 185 F HA 0.336 4.863 4.527 -0.000 0.000 0.321 185 F C 0.241 176.079 175.800 0.064 0.000 1.089 185 F CA -0.799 57.279 58.000 0.131 0.000 0.926 185 F CB 2.087 41.111 39.000 0.040 0.000 1.168 185 F HN 0.800 nan 8.300 nan 0.000 0.459 186 E N 0.159 120.459 120.200 0.166 0.000 2.299 186 E HA 0.365 4.715 4.350 -0.000 0.000 0.260 186 E C -1.063 175.519 176.600 -0.030 0.000 0.944 186 E CA -0.755 55.653 56.400 0.012 0.000 0.815 186 E CB 1.833 31.500 29.700 -0.054 0.000 1.252 186 E HN 0.576 nan 8.360 nan 0.000 0.418 187 D N -0.359 120.008 120.400 -0.055 0.000 2.363 187 D HA -0.020 4.620 4.640 -0.000 0.000 0.214 187 D C 0.288 176.560 176.300 -0.047 0.000 1.093 187 D CA -0.083 53.893 54.000 -0.041 0.000 0.837 187 D CB -0.010 40.817 40.800 0.045 0.000 0.948 187 D HN 0.507 nan 8.370 nan 0.000 0.507 188 Q N -0.178 119.579 119.800 -0.072 0.000 2.199 188 Q HA 0.429 4.769 4.340 -0.000 0.000 0.232 188 Q C -0.440 175.498 176.000 -0.103 0.000 0.969 188 Q CA -0.946 54.801 55.803 -0.093 0.000 0.925 188 Q CB 1.492 30.168 28.738 -0.103 0.000 1.198 188 Q HN 0.079 nan 8.270 nan 0.000 0.494 189 L N 1.895 123.043 121.223 -0.124 0.000 2.506 189 L HA 0.371 4.711 4.340 -0.000 0.000 0.247 189 L C 0.546 177.340 176.870 -0.126 0.000 1.141 189 L CA -0.402 54.363 54.840 -0.126 0.000 0.973 189 L CB 0.691 42.674 42.059 -0.127 0.000 1.319 189 L HN 1.055 nan 8.230 nan 0.000 0.455 190 A N 0.780 123.524 122.820 -0.128 0.000 2.024 190 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 190 A C 2.297 179.817 177.584 -0.107 0.000 1.164 190 A CA 2.039 54.008 52.037 -0.113 0.000 0.643 190 A CB -0.232 18.697 19.000 -0.118 0.000 0.806 190 A HN 0.749 nan 8.150 nan 0.000 0.451 191 S N -0.745 114.882 115.700 -0.122 0.000 2.440 191 S HA -0.027 4.443 4.470 -0.000 0.000 0.238 191 S C 0.963 175.538 174.600 -0.042 0.000 1.010 191 S CA 0.930 59.074 58.200 -0.094 0.000 0.972 191 S CB -0.985 62.159 63.200 -0.094 0.000 0.774 191 S HN 0.228 nan 8.310 nan 0.000 0.501 201 K N -0.390 119.973 120.400 -0.061 0.000 2.144 201 K HA 0.700 5.020 4.320 -0.000 0.000 0.270 201 K C -0.715 175.812 176.600 -0.121 0.000 1.005 201 K CA -0.662 55.572 56.287 -0.089 0.000 0.932 201 K CB 2.271 34.719 32.500 -0.087 0.000 1.021 201 K HN 0.239 nan 8.250 nan 0.000 0.462 202 V N 3.832 123.639 119.914 -0.178 0.000 2.435 202 V HA 0.282 4.402 4.120 -0.000 0.000 0.290 202 V C 0.116 176.091 176.094 -0.200 0.000 1.030 202 V CA -0.931 61.213 62.300 -0.260 0.000 0.881 202 V CB 0.967 32.481 31.823 -0.515 0.000 0.983 202 V HN 0.633 nan 8.190 nan 0.000 0.445 203 L N 4.084 125.216 121.223 -0.152 0.000 2.416 203 L HA 0.631 4.971 4.340 -0.000 0.000 0.262 203 L C -0.130 176.690 176.870 -0.083 0.000 1.093 203 L CA -0.692 54.091 54.840 -0.095 0.000 0.801 203 L CB 1.648 43.673 42.059 -0.056 0.000 1.191 203 L HN 0.335 nan 8.230 nan 0.000 0.459 204 V N 0.631 120.520 119.914 -0.042 0.000 2.850 204 V HA 0.385 4.504 4.120 -0.000 0.000 0.315 204 V C -2.145 173.958 176.094 0.015 0.000 1.064 204 V CA -1.779 60.509 62.300 -0.019 0.000 0.979 204 V CB 1.871 33.680 31.823 -0.024 0.000 1.039 204 V HN 0.616 nan 8.190 nan 0.000 0.452 205 P HA 0.092 nan 4.420 nan 0.000 0.267 205 P C 0.840 178.176 177.300 0.059 0.000 1.200 205 P CA 0.262 63.385 63.100 0.039 0.000 0.772 205 P CB 0.323 32.037 31.700 0.025 0.000 0.855 206 T N 0.829 115.442 114.554 0.099 0.000 2.720 206 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 206 T C 1.671 176.397 174.700 0.043 0.000 1.037 206 T CA 1.689 63.860 62.100 0.118 0.000 1.144 206 T CB -0.428 68.486 68.868 0.077 0.000 0.864 206 T HN 0.461 nan 8.240 nan 0.000 0.444 207 Q N 1.040 120.841 119.800 0.002 0.000 2.170 207 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 207 Q C 2.036 177.997 176.000 -0.064 0.000 0.976 207 Q CA 1.561 57.338 55.803 -0.044 0.000 0.858 207 Q CB -0.182 28.541 28.738 -0.026 0.000 0.907 207 Q HN 0.616 nan 8.270 nan 0.000 0.433 208 E N -0.769 119.408 120.200 -0.039 0.000 2.028 208 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 208 E C 1.909 178.451 176.600 -0.096 0.000 0.984 208 E CA 0.793 57.159 56.400 -0.056 0.000 0.800 208 E CB -0.241 29.441 29.700 -0.029 0.000 0.758 208 E HN 0.456 nan 8.360 nan 0.000 0.448 209 A N 1.475 124.243 122.820 -0.087 0.000 1.917 209 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 209 A C 2.171 179.582 177.584 -0.290 0.000 1.182 209 A CA 1.331 53.258 52.037 -0.182 0.000 0.633 209 A CB -0.734 18.159 19.000 -0.178 0.000 0.819 209 A HN 0.181 nan 8.150 nan 0.000 0.448 210 I N -0.874 119.551 120.570 -0.242 0.000 2.315 210 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 210 I C 2.731 178.632 176.117 -0.360 0.000 1.117 210 I CA 1.355 62.438 61.300 -0.360 0.000 1.404 210 I CB -0.455 37.302 38.000 -0.406 0.000 1.071 210 I HN 0.480 nan 8.210 nan 0.000 0.419 211 Q N 0.669 120.324 119.800 -0.243 0.000 2.124 211 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 211 Q C 2.150 178.032 176.000 -0.197 0.000 0.977 211 Q CA 1.363 57.053 55.803 -0.187 0.000 0.850 211 Q CB 0.010 28.674 28.738 -0.122 0.000 0.901 211 Q HN 0.464 nan 8.270 nan 0.000 0.429 212 K N 0.328 120.589 120.400 -0.232 0.000 2.097 212 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 212 K C 2.036 178.363 176.600 -0.456 0.000 1.050 212 K CA 0.802 56.902 56.287 -0.312 0.000 0.938 212 K CB -0.013 32.318 32.500 -0.282 0.000 0.718 212 K HN 0.177 nan 8.250 nan 0.000 0.442 213 L N 0.607 121.596 121.223 -0.390 0.000 2.131 213 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 213 L C 2.257 179.017 176.870 -0.182 0.000 1.092 213 L CA 0.791 55.445 54.840 -0.311 0.000 0.759 213 L CB -0.414 41.516 42.059 -0.216 0.000 0.903 213 L HN -0.016 nan 8.230 nan 0.000 0.435 214 V N -0.099 119.714 119.914 -0.168 0.000 2.453 214 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 214 V C 2.738 178.839 176.094 0.010 0.000 1.048 214 V CA 1.522 63.814 62.300 -0.013 0.000 1.049 214 V CB -0.632 31.189 31.823 -0.004 0.000 0.672 214 V HN 0.443 nan 8.190 nan 0.000 0.457 215 A N 0.265 123.046 122.820 -0.066 0.000 1.908 215 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 215 A C 2.419 180.039 177.584 0.059 0.000 1.181 215 A CA 2.202 54.252 52.037 0.021 0.000 0.627 215 A CB -0.751 18.245 19.000 -0.007 0.000 0.818 215 A HN 0.556 nan 8.150 nan 0.000 0.445 216 A N -0.367 122.381 122.820 -0.121 0.000 1.898 216 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 216 A C 2.214 179.801 177.584 0.005 0.000 1.181 216 A CA 1.832 53.812 52.037 -0.096 0.000 0.620 216 A CB -0.439 18.404 19.000 -0.262 0.000 0.819 216 A HN 0.550 nan 8.150 nan 0.000 0.442 217 R N -0.393 120.127 120.500 0.032 0.000 2.092 217 R HA 0.007 4.346 4.340 -0.000 0.000 0.231 217 R C 2.041 178.403 176.300 0.103 0.000 1.119 217 R CA 1.304 57.457 56.100 0.088 0.000 0.970 217 R CB -0.416 29.947 30.300 0.105 0.000 0.864 217 R HN 0.504 nan 8.270 nan 0.000 0.440 218 L N 0.122 121.396 121.223 0.084 0.000 2.017 218 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 218 L C 2.469 179.368 176.870 0.047 0.000 1.073 218 L CA 1.940 56.748 54.840 -0.052 0.000 0.745 218 L CB -0.582 41.386 42.059 -0.151 0.000 0.894 218 L HN 0.547 nan 8.230 nan 0.000 0.432 219 C N -0.092 119.215 119.300 0.011 0.000 2.432 219 C HA -0.147 4.312 4.460 -0.000 0.000 0.277 219 C C 3.063 177.978 174.990 -0.125 0.000 1.249 219 C CA 0.956 59.798 59.018 -0.292 0.000 1.725 219 C CB -0.963 26.299 27.740 -0.798 0.000 2.028 219 C HN 0.642 nan 8.230 nan 0.000 0.477 220 A N 0.542 123.336 122.820 -0.042 0.000 1.892 220 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 220 A C 1.856 179.478 177.584 0.063 0.000 1.188 220 A CA 2.453 54.506 52.037 0.027 0.000 0.631 220 A CB -0.893 18.158 19.000 0.085 0.000 0.822 220 A HN 0.663 nan 8.150 nan 0.000 0.447 221 D N -0.463 119.989 120.400 0.086 0.000 2.144 221 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 221 D C 2.024 178.388 176.300 0.107 0.000 0.984 221 D CA 1.357 55.442 54.000 0.142 0.000 0.834 221 D CB -0.386 40.562 40.800 0.246 0.000 0.955 221 D HN 0.240 nan 8.370 nan 0.000 0.465 222 V N 1.069 121.023 119.914 0.067 0.000 2.358 222 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 222 V C 2.706 178.819 176.094 0.030 0.000 1.047 222 V CA 2.080 64.412 62.300 0.053 0.000 1.035 222 V CB -1.007 30.861 31.823 0.074 0.000 0.658 222 V HN 0.381 nan 8.190 nan 0.000 0.452 223 T N -1.908 112.653 114.554 0.011 0.000 2.915 223 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 223 T C 1.613 176.327 174.700 0.024 0.000 1.071 223 T CA 1.370 63.473 62.100 0.005 0.000 1.132 223 T CB -0.034 68.826 68.868 -0.013 0.000 0.878 223 T HN 1.150 nan 8.240 nan 0.000 0.479 224 G N 0.189 109.018 108.800 0.048 0.000 2.131 224 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.223 224 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.223 224 G C -0.085 174.864 174.900 0.081 0.000 0.990 224 G CA -0.131 45.006 45.100 0.060 0.000 0.671 224 G HN 0.834 nan 8.290 nan 0.000 0.521 225 V N 1.120 121.088 119.914 0.090 0.000 2.459 225 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 225 V C -1.286 174.907 176.094 0.164 0.000 1.029 225 V CA -1.341 61.019 62.300 0.100 0.000 0.874 225 V CB 1.985 33.846 31.823 0.064 0.000 0.985 225 V HN 0.131 nan 8.190 nan 0.000 0.438 226 P HA 0.094 nan 4.420 nan 0.000 0.246 226 P C 0.363 177.760 177.300 0.162 0.000 1.686 226 P CA -0.183 63.073 63.100 0.260 0.000 0.867 226 P CB -0.491 31.263 31.700 0.090 0.000 1.733 227 T N 1.344 115.998 114.554 0.167 0.000 2.939 227 T HA 0.029 4.379 4.350 -0.000 0.000 0.319 227 T C 0.610 175.410 174.700 0.166 0.000 1.082 227 T CA 0.418 62.601 62.100 0.139 0.000 1.133 227 T CB 0.276 69.221 68.868 0.128 0.000 1.019 227 T HN 0.001 nan 8.240 nan 0.000 0.548 228 L N 2.807 124.120 121.223 0.150 0.000 2.292 228 L HA 0.466 4.805 4.340 -0.000 0.000 0.284 228 L C -0.220 176.773 176.870 0.206 0.000 1.065 228 L CA -0.284 54.666 54.840 0.182 0.000 0.806 228 L CB 1.009 43.174 42.059 0.177 0.000 1.175 228 L HN 0.447 nan 8.230 nan 0.000 0.431 229 L N 4.921 126.289 121.223 0.243 0.000 2.305 229 L HA 0.592 4.931 4.340 -0.000 0.000 0.284 229 L C -0.816 176.235 176.870 0.302 0.000 1.013 229 L CA -0.262 54.745 54.840 0.277 0.000 0.819 229 L CB 1.631 43.843 42.059 0.254 0.000 1.227 229 L HN 0.276 nan 8.230 nan 0.000 0.417 230 V N 5.169 125.298 119.914 0.358 0.000 2.370 230 V HA 0.715 4.835 4.120 -0.000 0.000 0.283 230 V C 0.427 176.782 176.094 0.435 0.000 1.023 230 V CA -0.531 62.016 62.300 0.411 0.000 0.857 230 V CB 1.120 33.232 31.823 0.483 0.000 0.985 230 V HN 0.927 nan 8.190 nan 0.000 0.443 231 A N 5.854 128.900 122.820 0.376 0.000 2.269 231 A HA 0.687 5.006 4.320 -0.000 0.000 0.302 231 A C 0.126 177.912 177.584 0.338 0.000 1.266 231 A CA -0.494 51.717 52.037 0.290 0.000 0.894 231 A CB 0.292 19.435 19.000 0.240 0.000 1.147 231 A HN 0.877 nan 8.150 nan 0.000 0.537 232 R N 1.800 122.423 120.500 0.205 0.000 2.532 232 R HA 0.618 4.957 4.340 -0.000 0.000 0.295 232 R C -0.769 175.521 176.300 -0.016 0.000 0.968 232 R CA -0.114 55.980 56.100 -0.010 0.000 0.916 232 R CB 1.433 31.498 30.300 -0.392 0.000 1.124 232 R HN 0.607 nan 8.270 nan 0.000 0.463 233 T N 0.989 115.501 114.554 -0.070 0.000 2.863 233 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 233 T C -0.404 174.191 174.700 -0.175 0.000 1.009 233 T CA -0.661 61.453 62.100 0.023 0.000 0.989 233 T CB 1.349 70.301 68.868 0.139 0.000 1.004 233 T HN 0.699 nan 8.240 nan 0.000 0.455 234 D N 2.907 123.228 120.400 -0.132 0.000 2.433 234 D HA 0.191 4.831 4.640 -0.000 0.000 0.211 234 D C 1.657 177.883 176.300 -0.124 0.000 1.114 234 D CA 0.032 53.932 54.000 -0.166 0.000 0.837 234 D CB 0.615 41.325 40.800 -0.149 0.000 0.984 234 D HN 0.653 nan 8.370 nan 0.000 0.505 235 A N 1.065 123.826 122.820 -0.098 0.000 2.259 235 A HA -0.191 4.128 4.320 -0.000 0.000 0.212 235 A C 1.768 179.291 177.584 -0.100 0.000 1.178 235 A CA 1.156 53.133 52.037 -0.102 0.000 0.734 235 A CB -0.321 18.606 19.000 -0.121 0.000 0.774 235 A HN 0.080 nan 8.150 nan 0.000 0.481 236 D N -0.599 119.738 120.400 -0.106 0.000 2.183 236 D HA 0.110 4.750 4.640 -0.000 0.000 0.203 236 D C 1.427 177.688 176.300 -0.066 0.000 0.969 236 D CA 1.344 55.292 54.000 -0.085 0.000 0.842 236 D CB -0.039 40.695 40.800 -0.110 0.000 0.957 236 D HN 0.318 nan 8.370 nan 0.000 0.484 237 A N -0.777 121.996 122.820 -0.078 0.000 2.545 237 A HA 0.673 4.993 4.320 -0.000 0.000 0.263 237 A C 0.509 178.060 177.584 -0.056 0.000 1.202 237 A CA 0.061 52.062 52.037 -0.060 0.000 0.959 237 A CB 0.378 19.336 19.000 -0.070 0.000 1.124 237 A HN 0.210 nan 8.150 nan 0.000 0.543 238 A N 1.143 123.925 122.820 -0.064 0.000 2.252 238 A HA 0.525 4.845 4.320 -0.000 0.000 0.309 238 A C 0.246 177.804 177.584 -0.043 0.000 1.285 238 A CA -0.033 51.966 52.037 -0.063 0.000 0.900 238 A CB 0.230 19.182 19.000 -0.080 0.000 1.157 238 A HN 0.321 nan 8.150 nan 0.000 0.536 239 D N 2.010 122.393 120.400 -0.030 0.000 2.398 239 D HA 0.192 4.832 4.640 -0.000 0.000 0.210 239 D C 0.026 176.324 176.300 -0.004 0.000 1.094 239 D CA 0.219 54.214 54.000 -0.008 0.000 0.839 239 D CB -0.089 40.713 40.800 0.003 0.000 0.963 239 D HN 0.383 nan 8.370 nan 0.000 0.506 240 L N 0.292 121.499 121.223 -0.027 0.000 2.341 240 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 240 L C -0.789 176.048 176.870 -0.054 0.000 1.009 240 L CA -1.263 53.563 54.840 -0.022 0.000 0.819 240 L CB 2.752 44.773 42.059 -0.063 0.000 1.323 240 L HN -0.070 nan 8.230 nan 0.000 0.425 241 I N -0.195 120.383 120.570 0.014 0.000 2.656 241 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 241 I C 1.062 177.250 176.117 0.119 0.000 1.144 241 I CA -0.243 61.067 61.300 0.016 0.000 1.038 241 I CB 2.468 40.495 38.000 0.045 0.000 1.244 241 I HN 0.818 nan 8.210 nan 0.000 0.420 242 T N 1.902 116.488 114.554 0.053 0.000 2.915 242 T HA 0.041 4.391 4.350 -0.000 0.000 0.269 242 T C 0.724 175.672 174.700 0.414 0.000 1.071 242 T CA 1.030 63.296 62.100 0.277 0.000 1.132 242 T CB -0.095 68.873 68.868 0.167 0.000 0.878 242 T HN 0.485 nan 8.240 nan 0.000 0.479 243 S N 0.562 116.394 115.700 0.220 0.000 2.615 243 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 243 S C -1.676 172.766 174.600 -0.264 0.000 1.161 243 S CA -0.277 57.968 58.200 0.075 0.000 0.817 243 S CB 1.712 64.968 63.200 0.092 0.000 1.131 243 S HN 0.447 nan 8.310 nan 0.000 0.467 244 D N 0.412 120.522 120.400 -0.483 0.000 2.593 244 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 244 D C 1.611 177.797 176.300 -0.189 0.000 1.257 244 D CA -0.016 53.718 54.000 -0.444 0.000 0.828 244 D CB -0.967 39.399 40.800 -0.723 0.000 1.049 244 D HN 0.471 nan 8.370 nan 0.000 0.490 245 C N -1.456 117.784 119.300 -0.100 0.000 2.456 245 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 245 C C 0.603 175.588 174.990 -0.009 0.000 1.427 245 C CA -0.421 58.575 59.018 -0.036 0.000 1.778 245 C CB -0.731 27.005 27.740 -0.008 0.000 1.842 245 C HN 0.140 nan 8.230 nan 0.000 0.531 246 D N 1.536 121.937 120.400 0.002 0.000 2.427 246 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 246 D C -1.580 174.765 176.300 0.074 0.000 1.076 246 D CA -2.229 51.802 54.000 0.052 0.000 0.849 246 D CB 1.503 42.352 40.800 0.082 0.000 1.052 246 D HN 0.035 nan 8.370 nan 0.000 0.515 247 P HA -0.186 nan 4.420 nan 0.000 0.218 247 P C 1.163 178.525 177.300 0.103 0.000 1.146 247 P CA 0.879 64.018 63.100 0.064 0.000 0.813 247 P CB -0.053 31.683 31.700 0.060 0.000 0.778 248 Y N 0.735 121.059 120.300 0.040 0.000 2.483 248 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 248 Y C 1.251 177.217 175.900 0.110 0.000 1.143 248 Y CA 1.437 59.577 58.100 0.066 0.000 1.289 248 Y CB -0.375 38.123 38.460 0.064 0.000 0.983 248 Y HN -0.035 nan 8.280 nan 0.000 0.556 249 D N -1.523 118.980 120.400 0.171 0.000 2.389 249 D HA -0.050 4.589 4.640 -0.000 0.000 0.206 249 D C 2.269 178.645 176.300 0.127 0.000 1.055 249 D CA 0.914 55.022 54.000 0.180 0.000 0.856 249 D CB -0.121 40.772 40.800 0.155 0.000 0.957 249 D HN 0.448 nan 8.370 nan 0.000 0.509 250 S N 2.091 117.813 115.700 0.037 0.000 2.389 250 S HA -0.310 4.160 4.470 -0.000 0.000 0.231 250 S C 1.845 176.426 174.600 -0.030 0.000 1.052 250 S CA 1.684 59.880 58.200 -0.008 0.000 1.053 250 S CB -0.701 62.484 63.200 -0.024 0.000 0.886 250 S HN 0.538 nan 8.310 nan 0.000 0.456 251 E N 0.163 120.298 120.200 -0.108 0.000 2.338 251 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 251 E C 1.230 177.633 176.600 -0.328 0.000 1.007 251 E CA 0.935 57.176 56.400 -0.264 0.000 0.849 251 E CB -0.534 28.898 29.700 -0.446 0.000 0.774 251 E HN 0.725 nan 8.360 nan 0.000 0.506 252 F N 0.986 120.957 119.950 0.035 0.000 2.746 252 F HA 0.321 4.847 4.527 -0.000 0.000 0.297 252 F C 0.885 176.703 175.800 0.029 0.000 1.113 252 F CA -0.386 57.677 58.000 0.103 0.000 1.367 252 F CB 0.457 39.489 39.000 0.055 0.000 1.111 252 F HN -0.127 nan 8.300 nan 0.000 0.590 253 I N 0.982 121.630 120.570 0.130 0.000 2.347 253 I HA -0.003 4.166 4.170 -0.000 0.000 0.294 253 I C 1.217 177.351 176.117 0.027 0.000 1.090 253 I CA 0.091 61.421 61.300 0.051 0.000 1.314 253 I CB 0.787 38.783 38.000 -0.007 0.000 1.423 253 I HN 0.062 nan 8.210 nan 0.000 0.503 254 T N 4.357 118.890 114.554 -0.035 0.000 2.821 254 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 254 T C 1.626 176.356 174.700 0.050 0.000 1.046 254 T CA 1.369 63.445 62.100 -0.041 0.000 1.139 254 T CB -0.004 68.771 68.868 -0.156 0.000 0.871 254 T HN 1.037 nan 8.240 nan 0.000 0.454 255 G N 0.709 109.575 108.800 0.110 0.000 2.352 255 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.204 255 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.204 255 G C -0.131 174.846 174.900 0.129 0.000 1.004 255 G CA -0.510 44.673 45.100 0.138 0.000 0.648 255 G HN 0.442 nan 8.290 nan 0.000 0.491 256 E N 1.584 121.832 120.200 0.079 0.000 2.217 256 E HA 0.390 4.740 4.350 -0.000 0.000 0.279 256 E C 0.422 177.018 176.600 -0.006 0.000 1.068 256 E CA -0.151 56.265 56.400 0.027 0.000 0.882 256 E CB 1.528 31.236 29.700 0.014 0.000 1.039 256 E HN 0.535 nan 8.360 nan 0.000 0.418 257 R N 1.381 121.815 120.500 -0.111 0.000 2.536 257 R HA 0.290 4.630 4.340 -0.000 0.000 0.279 257 R C 0.358 176.549 176.300 -0.182 0.000 1.001 257 R CA -0.321 55.603 56.100 -0.294 0.000 1.027 257 R CB 0.974 30.950 30.300 -0.539 0.000 1.096 257 R HN 0.600 nan 8.270 nan 0.000 0.502 258 T N -0.859 113.593 114.554 -0.170 0.000 2.884 258 T HA 0.159 4.509 4.350 -0.000 0.000 0.277 258 T C 1.007 175.615 174.700 -0.152 0.000 0.976 258 T CA -0.651 61.389 62.100 -0.101 0.000 0.956 258 T CB 1.491 70.351 68.868 -0.013 0.000 1.113 258 T HN 0.449 nan 8.240 nan 0.000 0.554 259 S N 0.130 115.760 115.700 -0.118 0.000 2.423 259 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 259 S C 1.756 176.238 174.600 -0.197 0.000 1.014 259 S CA 1.059 59.180 58.200 -0.131 0.000 0.965 259 S CB -0.481 62.667 63.200 -0.088 0.000 0.785 259 S HN 0.794 nan 8.310 nan 0.000 0.495 260 E N 0.293 120.328 120.200 -0.274 0.000 2.285 260 E HA 0.188 4.537 4.350 -0.000 0.000 0.194 260 E C 1.472 177.710 176.600 -0.603 0.000 0.997 260 E CA 0.621 56.733 56.400 -0.481 0.000 0.845 260 E CB -0.188 29.068 29.700 -0.739 0.000 0.782 260 E HN 0.475 nan 8.360 nan 0.000 0.491 261 G N -0.465 108.052 108.800 -0.472 0.000 2.163 261 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 261 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 261 G C -0.008 174.675 174.900 -0.363 0.000 0.991 261 G CA -0.460 44.398 45.100 -0.404 0.000 0.653 261 G HN 0.225 nan 8.290 nan 0.000 0.518 262 F N -0.055 119.803 119.950 -0.154 0.000 2.382 262 F HA 0.686 5.212 4.527 -0.001 0.000 0.331 262 F C 0.750 176.467 175.800 -0.139 0.000 1.121 262 F CA -0.980 56.993 58.000 -0.045 0.000 1.183 262 F CB 0.627 39.634 39.000 0.011 0.000 1.207 262 F HN -0.062 nan 8.300 nan 0.000 0.555 263 F N 0.825 120.897 119.950 0.204 0.000 2.458 263 F HA 0.526 5.053 4.527 -0.000 0.000 0.330 263 F C 0.242 176.077 175.800 0.057 0.000 1.082 263 F CA -1.005 57.052 58.000 0.096 0.000 0.995 263 F CB 1.161 40.203 39.000 0.069 0.000 1.170 263 F HN 0.271 nan 8.300 nan 0.000 0.478 264 R N 0.544 121.158 120.500 0.191 0.000 2.490 264 R HA 0.603 4.942 4.340 -0.000 0.000 0.278 264 R C -0.229 176.090 176.300 0.032 0.000 1.069 264 R CA -0.029 56.117 56.100 0.076 0.000 1.080 264 R CB 0.883 31.194 30.300 0.019 0.000 1.030 264 R HN 0.897 nan 8.270 nan 0.000 0.491 265 T N -1.012 113.528 114.554 -0.023 0.000 2.804 265 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 265 T C -0.872 173.762 174.700 -0.110 0.000 1.099 265 T CA -0.913 61.157 62.100 -0.049 0.000 1.011 265 T CB 0.914 69.822 68.868 0.067 0.000 1.291 265 T HN 0.623 nan 8.240 nan 0.000 0.523 266 H N 0.456 119.646 119.070 0.200 0.000 2.787 266 H HA 0.642 5.198 4.556 -0.000 0.000 0.275 266 H C 0.497 175.919 175.328 0.156 0.000 1.183 266 H CA -0.250 55.906 56.048 0.179 0.000 1.290 266 H CB 0.298 30.178 29.762 0.198 0.000 1.438 266 H HN 0.928 nan 8.280 nan 0.000 0.487 267 A N 3.363 126.278 122.820 0.158 0.000 2.425 267 A HA 0.615 4.935 4.320 -0.000 0.000 0.249 267 A C 0.854 178.489 177.584 0.085 0.000 1.084 267 A CA 0.572 52.653 52.037 0.073 0.000 0.781 267 A CB 0.115 19.132 19.000 0.029 0.000 1.019 267 A HN 0.866 nan 8.150 nan 0.000 0.490 268 G N -0.111 108.715 108.800 0.044 0.000 2.336 268 G HA2 0.294 4.253 3.960 -0.000 0.000 0.300 268 G HA3 0.294 4.253 3.960 -0.000 0.000 0.300 268 G C 0.415 175.341 174.900 0.043 0.000 1.375 268 G CA -0.214 44.918 45.100 0.054 0.000 0.885 268 G HN 1.111 nan 8.290 nan 0.000 0.599 269 I N 0.080 120.689 120.570 0.065 0.000 2.530 269 I HA -0.098 4.072 4.170 -0.000 0.000 0.257 269 I C 2.199 178.394 176.117 0.130 0.000 1.179 269 I CA 1.984 63.344 61.300 0.100 0.000 1.440 269 I CB -0.011 38.064 38.000 0.126 0.000 1.087 269 I HN 0.734 nan 8.210 nan 0.000 0.440 270 E N 0.009 120.286 120.200 0.129 0.000 2.152 270 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 270 E C 2.039 178.705 176.600 0.110 0.000 0.983 270 E CA 0.975 57.486 56.400 0.185 0.000 0.818 270 E CB -0.113 29.738 29.700 0.251 0.000 0.758 270 E HN 0.602 nan 8.360 nan 0.000 0.467 271 Q N 0.521 120.262 119.800 -0.099 0.000 2.083 271 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 271 Q C 2.199 178.028 176.000 -0.286 0.000 0.969 271 Q CA 1.135 56.578 55.803 -0.600 0.000 0.838 271 Q CB -0.090 28.320 28.738 -0.546 0.000 0.900 271 Q HN 0.263 nan 8.270 nan 0.000 0.436 272 A N 1.036 123.806 122.820 -0.082 0.000 1.908 272 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 272 A C 1.984 179.690 177.584 0.204 0.000 1.181 272 A CA 1.406 53.465 52.037 0.037 0.000 0.627 272 A CB -0.755 18.267 19.000 0.037 0.000 0.818 272 A HN 0.489 nan 8.150 nan 0.000 0.445 273 I N 0.639 121.343 120.570 0.223 0.000 2.226 273 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 273 I C 2.887 179.046 176.117 0.069 0.000 1.100 273 I CA 1.714 63.106 61.300 0.152 0.000 1.374 273 I CB -0.349 37.705 38.000 0.091 0.000 1.057 273 I HN 0.541 nan 8.210 nan 0.000 0.413 274 S N 0.676 116.410 115.700 0.058 0.000 2.402 274 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 274 S C 2.143 176.796 174.600 0.088 0.000 1.021 274 S CA 0.450 58.726 58.200 0.127 0.000 0.974 274 S CB -0.192 63.090 63.200 0.137 0.000 0.800 274 S HN 0.288 nan 8.310 nan 0.000 0.484 275 R N 1.545 121.980 120.500 -0.107 0.000 2.062 275 R HA 0.150 4.490 4.340 -0.000 0.000 0.229 275 R C 2.728 178.614 176.300 -0.690 0.000 1.128 275 R CA 1.382 57.191 56.100 -0.486 0.000 0.960 275 R CB -1.860 28.205 30.300 -0.391 0.000 0.855 275 R HN 0.566 nan 8.270 nan 0.000 0.432 276 G N 1.378 110.073 108.800 -0.176 0.000 2.476 276 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 276 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 276 G C 1.589 176.465 174.900 -0.040 0.000 1.164 276 G CA 0.650 45.769 45.100 0.032 0.000 0.768 276 G HN 0.230 nan 8.290 nan 0.000 0.560 277 L N 0.492 121.706 121.223 -0.014 0.000 2.201 277 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 277 L C 3.307 180.215 176.870 0.063 0.000 1.105 277 L CA 0.772 55.670 54.840 0.096 0.000 0.775 277 L CB -0.217 41.951 42.059 0.182 0.000 0.913 277 L HN 0.340 nan 8.230 nan 0.000 0.440 278 A N -0.909 121.865 122.820 -0.077 0.000 2.016 278 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 278 A C 1.897 179.533 177.584 0.086 0.000 1.162 278 A CA 0.982 52.937 52.037 -0.137 0.000 0.662 278 A CB -0.511 18.202 19.000 -0.478 0.000 0.812 278 A HN 0.474 nan 8.150 nan 0.000 0.450 279 Y N -1.016 119.330 120.300 0.078 0.000 2.448 279 Y HA 0.157 4.706 4.550 -0.000 0.000 0.289 279 Y C 2.809 178.771 175.900 0.104 0.000 1.114 279 Y CA -0.065 58.115 58.100 0.133 0.000 1.235 279 Y CB -0.173 38.352 38.460 0.109 0.000 1.045 279 Y HN 0.324 nan 8.280 nan 0.000 0.554 280 A N 2.027 124.890 122.820 0.071 0.000 1.909 280 A HA -0.248 4.071 4.320 -0.000 0.000 0.221 280 A C -0.260 177.163 177.584 -0.268 0.000 1.223 280 A CA 2.163 54.088 52.037 -0.187 0.000 0.658 280 A CB -1.991 16.636 19.000 -0.622 0.000 0.831 280 A HN 0.273 nan 8.150 nan 0.000 0.462 281 P HA -0.090 nan 4.420 nan 0.000 0.228 281 P C 0.328 177.363 177.300 -0.441 0.000 1.151 281 P CA 1.129 63.979 63.100 -0.416 0.000 0.770 281 P CB -0.218 31.198 31.700 -0.475 0.000 0.786 282 Y N -1.028 119.258 120.300 -0.023 0.000 2.444 282 Y HA 0.460 5.010 4.550 -0.000 0.000 0.252 282 Y C 1.515 177.443 175.900 0.047 0.000 1.091 282 Y CA -0.308 57.790 58.100 -0.003 0.000 1.276 282 Y CB 0.226 38.683 38.460 -0.006 0.000 1.170 282 Y HN -0.115 nan 8.280 nan 0.000 0.517 283 A N -0.225 122.720 122.820 0.209 0.000 2.313 283 A HA 0.402 4.722 4.320 -0.000 0.000 0.323 283 A C 0.189 177.900 177.584 0.211 0.000 1.133 283 A CA -0.471 51.698 52.037 0.220 0.000 0.847 283 A CB 0.793 19.943 19.000 0.249 0.000 1.308 283 A HN 0.159 nan 8.150 nan 0.000 0.475 284 D N -0.796 119.754 120.400 0.251 0.000 2.301 284 D HA 0.202 4.842 4.640 -0.000 0.000 0.206 284 D C -0.412 176.052 176.300 0.274 0.000 0.979 284 D CA 1.177 55.348 54.000 0.285 0.000 0.874 284 D CB 0.236 41.227 40.800 0.319 0.000 0.968 284 D HN 0.258 nan 8.370 nan 0.000 0.510 285 L N -0.057 121.330 121.223 0.273 0.000 2.424 285 L HA 0.379 4.719 4.340 -0.000 0.000 0.258 285 L C -0.667 176.404 176.870 0.335 0.000 0.995 285 L CA -0.930 54.081 54.840 0.286 0.000 0.821 285 L CB 2.750 44.987 42.059 0.297 0.000 1.383 285 L HN -0.371 nan 8.230 nan 0.000 0.410 286 V N 0.469 120.599 119.914 0.360 0.000 2.604 286 V HA 0.573 4.692 4.120 -0.000 0.000 0.305 286 V C -1.589 174.842 176.094 0.561 0.000 1.043 286 V CA -0.499 62.059 62.300 0.429 0.000 0.888 286 V CB 1.991 34.036 31.823 0.370 0.000 0.995 286 V HN 0.779 nan 8.190 nan 0.000 0.429 287 W N 5.943 127.422 121.300 0.298 0.000 2.830 287 W HA 0.578 5.238 4.660 -0.001 0.000 0.335 287 W C -0.984 175.575 176.519 0.068 0.000 1.043 287 W CA -1.616 55.850 57.345 0.202 0.000 1.239 287 W CB 1.432 31.009 29.460 0.196 0.000 1.378 287 W HN 0.672 nan 8.180 nan 0.000 0.456 288 C N 7.968 127.283 119.300 0.025 0.000 2.206 288 C HA 0.345 4.805 4.460 -0.000 0.000 0.324 288 C C 0.473 175.232 174.990 -0.386 0.000 1.120 288 C CA -0.486 58.304 59.018 -0.380 0.000 1.546 288 C CB -0.763 26.399 27.740 -0.964 0.000 2.023 288 C HN 0.644 nan 8.230 nan 0.000 0.448 289 E N 2.954 122.790 120.200 -0.605 0.000 2.604 289 E HA 0.065 4.415 4.350 -0.000 0.000 0.267 289 E C 0.321 176.742 176.600 -0.298 0.000 0.970 289 E CA 1.114 57.224 56.400 -0.483 0.000 0.956 289 E CB 0.856 30.230 29.700 -0.543 0.000 0.939 289 E HN 0.890 nan 8.360 nan 0.000 0.465 290 T N -0.190 114.210 114.554 -0.255 0.000 2.916 290 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 290 T C 0.655 175.230 174.700 -0.209 0.000 1.119 290 T CA -0.145 61.814 62.100 -0.235 0.000 1.008 290 T CB 1.411 70.115 68.868 -0.273 0.000 1.129 290 T HN 0.268 nan 8.240 nan 0.000 0.480 291 S N 1.034 116.637 115.700 -0.161 0.000 2.460 291 S HA 0.239 4.709 4.470 -0.000 0.000 0.226 291 S C 1.004 175.534 174.600 -0.116 0.000 1.057 291 S CA 0.536 58.590 58.200 -0.245 0.000 0.948 291 S CB -0.490 62.606 63.200 -0.174 0.000 0.822 291 S HN 1.277 nan 8.310 nan 0.000 0.512 292 T N 1.494 116.157 114.554 0.182 0.000 2.807 292 T HA 0.606 4.955 4.350 -0.000 0.000 0.279 292 T C -3.302 171.476 174.700 0.131 0.000 0.993 292 T CA -2.221 60.118 62.100 0.397 0.000 0.970 292 T CB 1.718 70.650 68.868 0.107 0.000 0.950 292 T HN 0.027 nan 8.240 nan 0.000 0.441 293 P HA 0.304 nan 4.420 nan 0.000 0.266 293 P C -1.160 176.107 177.300 -0.055 0.000 1.586 293 P CA 0.043 63.015 63.100 -0.214 0.000 1.088 293 P CB 0.263 31.313 31.700 -1.082 0.000 1.584 294 D N 3.522 123.970 120.400 0.080 0.000 2.425 294 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 294 D C 1.010 177.341 176.300 0.053 0.000 1.080 294 D CA -0.585 53.445 54.000 0.050 0.000 0.836 294 D CB 1.388 42.203 40.800 0.026 0.000 1.125 294 D HN -0.111 nan 8.370 nan 0.000 0.525 295 L N 3.699 124.928 121.223 0.010 0.000 2.017 295 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 295 L C 2.250 179.107 176.870 -0.022 0.000 1.073 295 L CA 1.384 56.172 54.840 -0.088 0.000 0.745 295 L CB -0.847 41.135 42.059 -0.127 0.000 0.894 295 L HN 0.499 nan 8.230 nan 0.000 0.432 296 E N -0.171 120.031 120.200 0.005 0.000 2.085 296 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 296 E C 2.129 178.763 176.600 0.057 0.000 0.994 296 E CA 1.214 57.629 56.400 0.025 0.000 0.801 296 E CB -0.488 29.224 29.700 0.020 0.000 0.743 296 E HN 0.244 nan 8.360 nan 0.000 0.453 297 L N 0.113 121.373 121.223 0.063 0.000 2.046 297 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 297 L C 2.137 179.098 176.870 0.151 0.000 1.077 297 L CA 2.181 57.076 54.840 0.092 0.000 0.747 297 L CB -1.324 40.779 42.059 0.073 0.000 0.896 297 L HN 0.294 nan 8.230 nan 0.000 0.432 298 A N -0.443 122.463 122.820 0.144 0.000 2.014 298 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 298 A C 2.424 180.194 177.584 0.309 0.000 1.163 298 A CA 1.204 53.376 52.037 0.226 0.000 0.652 298 A CB -0.488 18.512 19.000 -0.000 0.000 0.808 298 A HN 0.462 nan 8.150 nan 0.000 0.449 299 R N -0.535 120.068 120.500 0.171 0.000 2.073 299 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 299 R C 2.415 178.795 176.300 0.132 0.000 1.120 299 R CA 1.237 57.421 56.100 0.139 0.000 0.967 299 R CB -0.240 30.099 30.300 0.066 0.000 0.862 299 R HN 0.520 nan 8.270 nan 0.000 0.436 300 R N -0.432 120.150 120.500 0.137 0.000 2.081 300 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 300 R C 2.057 178.439 176.300 0.136 0.000 1.131 300 R CA 1.694 57.862 56.100 0.115 0.000 0.960 300 R CB -0.387 29.980 30.300 0.111 0.000 0.856 300 R HN 0.221 nan 8.270 nan 0.000 0.436 301 F N 1.104 121.102 119.950 0.081 0.000 2.075 301 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 301 F C 2.178 177.981 175.800 0.005 0.000 1.113 301 F CA 1.673 59.720 58.000 0.078 0.000 1.218 301 F CB -0.624 38.469 39.000 0.154 0.000 0.984 301 F HN 0.120 nan 8.300 nan 0.000 0.472 302 A N 0.418 123.301 122.820 0.106 0.000 1.859 302 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 302 A C 2.144 179.516 177.584 -0.353 0.000 1.198 302 A CA 2.187 54.077 52.037 -0.245 0.000 0.629 302 A CB -1.163 17.745 19.000 -0.153 0.000 0.830 302 A HN 0.629 nan 8.150 nan 0.000 0.446 303 Q N -0.698 119.037 119.800 -0.108 0.000 2.077 303 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 303 Q C 2.450 178.398 176.000 -0.087 0.000 0.989 303 Q CA 1.611 57.391 55.803 -0.039 0.000 0.853 303 Q CB -0.532 28.212 28.738 0.009 0.000 0.907 303 Q HN 0.684 nan 8.270 nan 0.000 0.418 304 A N 1.309 124.054 122.820 -0.125 0.000 1.940 304 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 304 A C 2.073 179.539 177.584 -0.197 0.000 1.176 304 A CA 1.313 53.269 52.037 -0.135 0.000 0.631 304 A CB -0.499 18.424 19.000 -0.128 0.000 0.814 304 A HN 0.258 nan 8.150 nan 0.000 0.446 305 I N -0.500 119.841 120.570 -0.382 0.000 2.252 305 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 305 I C 2.103 178.171 176.117 -0.081 0.000 1.102 305 I CA 1.636 62.735 61.300 -0.336 0.000 1.385 305 I CB -1.833 35.819 38.000 -0.580 0.000 1.064 305 I HN 0.503 nan 8.210 nan 0.000 0.414 306 H N 0.435 119.470 119.070 -0.060 0.000 2.521 306 H HA 0.033 4.588 4.556 -0.000 0.000 0.286 306 H C 2.232 177.537 175.328 -0.038 0.000 1.034 306 H CA 0.624 56.658 56.048 -0.023 0.000 1.278 306 H CB 0.247 29.985 29.762 -0.040 0.000 1.386 306 H HN 0.331 nan 8.280 nan 0.000 0.567 307 A N 1.184 124.034 122.820 0.050 0.000 1.908 307 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 307 A C 2.054 179.597 177.584 -0.069 0.000 1.181 307 A CA 1.768 53.800 52.037 -0.008 0.000 0.627 307 A CB -0.084 18.900 19.000 -0.026 0.000 0.818 307 A HN 0.167 nan 8.150 nan 0.000 0.445 308 K N -2.227 118.100 120.400 -0.121 0.000 2.284 308 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 308 K C -0.726 175.494 176.600 -0.633 0.000 1.048 308 K CA 0.583 56.639 56.287 -0.385 0.000 0.987 308 K CB 0.179 32.392 32.500 -0.479 0.000 0.800 308 K HN 0.548 nan 8.250 nan 0.000 0.486 309 Y N 1.219 121.551 120.300 0.052 0.000 2.681 309 Y HA 0.279 4.829 4.550 -0.000 0.000 0.347 309 Y C -2.438 173.532 175.900 0.116 0.000 1.029 309 Y CA -3.080 55.064 58.100 0.074 0.000 1.279 309 Y CB 1.014 39.521 38.460 0.078 0.000 1.096 309 Y HN -0.083 nan 8.280 nan 0.000 0.580 310 P HA 0.057 nan 4.420 nan 0.000 0.267 310 P C 0.885 178.136 177.300 -0.082 0.000 1.209 310 P CA 1.050 64.141 63.100 -0.015 0.000 0.763 310 P CB 1.142 32.824 31.700 -0.031 0.000 0.816 311 G N 1.802 110.369 108.800 -0.389 0.000 2.198 311 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 311 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 311 G C 0.168 175.038 174.900 -0.051 0.000 1.025 311 G CA 0.123 45.044 45.100 -0.298 0.000 0.769 311 G HN 0.696 nan 8.290 nan 0.000 0.507 312 K N 0.297 120.786 120.400 0.148 0.000 2.368 312 K HA 0.528 4.848 4.320 -0.000 0.000 0.282 312 K C 0.984 177.723 176.600 0.232 0.000 1.035 312 K CA -0.551 55.879 56.287 0.239 0.000 0.973 312 K CB 0.184 32.849 32.500 0.275 0.000 0.957 312 K HN 0.253 nan 8.250 nan 0.000 0.474 313 L N 5.855 127.164 121.223 0.144 0.000 2.455 313 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 313 L C -0.154 176.821 176.870 0.175 0.000 1.174 313 L CA -0.083 54.824 54.840 0.112 0.000 0.869 313 L CB 0.044 42.141 42.059 0.064 0.000 1.130 313 L HN 0.458 nan 8.230 nan 0.000 0.474 314 L N 3.167 124.485 121.223 0.158 0.000 2.342 314 L HA 0.830 5.169 4.340 -0.000 0.000 0.271 314 L C -0.105 177.002 176.870 0.394 0.000 1.008 314 L CA -0.661 54.318 54.840 0.231 0.000 0.818 314 L CB 1.861 43.873 42.059 -0.078 0.000 1.296 314 L HN 0.652 nan 8.230 nan 0.000 0.427 315 A N 1.639 124.758 122.820 0.499 0.000 2.355 315 A HA 0.749 5.069 4.320 -0.000 0.000 0.324 315 A C -1.871 175.880 177.584 0.279 0.000 1.117 315 A CA -0.397 51.876 52.037 0.393 0.000 0.785 315 A CB 1.470 20.673 19.000 0.339 0.000 1.254 315 A HN 0.656 nan 8.150 nan 0.000 0.453 316 Y N 2.568 122.736 120.300 -0.219 0.000 2.457 316 Y HA 0.503 5.053 4.550 -0.000 0.000 0.343 316 Y C -0.512 174.869 175.900 -0.864 0.000 0.994 316 Y CA -0.782 57.063 58.100 -0.425 0.000 1.031 316 Y CB 1.716 39.863 38.460 -0.522 0.000 1.246 316 Y HN 0.880 nan 8.280 nan 0.000 0.449 317 N N 4.072 122.150 118.700 -1.037 0.000 2.381 317 N HA 0.592 5.331 4.740 -0.000 0.000 0.294 317 N C -1.882 173.342 175.510 -0.475 0.000 1.216 317 N CA -0.529 51.881 53.050 -1.067 0.000 0.803 317 N CB 2.121 40.124 38.487 -0.807 0.000 1.372 317 N HN 0.704 nan 8.380 nan 0.000 0.500 318 C N 0.925 120.052 119.300 -0.289 0.000 2.551 318 C HA 0.475 4.934 4.460 -0.000 0.000 0.332 318 C C 1.561 176.506 174.990 -0.075 0.000 1.139 318 C CA -0.278 58.769 59.018 0.048 0.000 1.328 318 C CB 0.665 28.650 27.740 0.409 0.000 1.903 318 C HN 0.894 nan 8.230 nan 0.000 0.459 319 S N 3.952 119.537 115.700 -0.192 0.000 2.349 319 S HA 0.014 4.483 4.470 -0.000 0.000 0.216 319 S C -2.195 172.322 174.600 -0.137 0.000 1.033 319 S CA 1.311 59.370 58.200 -0.236 0.000 1.021 319 S CB -0.602 62.363 63.200 -0.392 0.000 0.968 319 S HN 0.877 nan 8.310 nan 0.000 0.426 320 P HA 0.368 nan 4.420 nan 0.000 0.304 320 P C -0.093 177.064 177.300 -0.239 0.000 1.385 320 P CA -0.222 62.827 63.100 -0.085 0.000 0.896 320 P CB 1.707 33.712 31.700 0.508 0.000 0.958 321 S N 2.701 118.117 115.700 -0.474 0.000 2.481 321 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 321 S C 1.222 175.703 174.600 -0.198 0.000 0.996 321 S CA 0.216 58.232 58.200 -0.306 0.000 0.942 321 S CB -1.078 61.929 63.200 -0.322 0.000 0.768 321 S HN 0.121 nan 8.310 nan 0.000 0.520 322 F N 2.927 122.766 119.950 -0.186 0.000 1.995 322 F HA 0.063 4.590 4.527 -0.000 0.000 0.227 322 F C 1.661 177.357 175.800 -0.173 0.000 1.106 322 F CA 0.965 58.811 58.000 -0.257 0.000 1.203 322 F CB -0.531 38.166 39.000 -0.505 0.000 1.773 322 F HN 0.357 nan 8.300 nan 0.000 0.484 323 N N -1.350 117.406 118.700 0.093 0.000 3.960 323 N HA -0.042 4.698 4.740 -0.000 0.000 0.112 323 N C -1.298 174.199 175.510 -0.022 0.000 1.065 323 N CA -0.443 52.632 53.050 0.043 0.000 2.264 323 N CB -0.922 37.569 38.487 0.006 0.000 1.563 323 N HN 0.365 nan 8.380 nan 0.000 0.763 330 D N 0.633 121.028 120.400 -0.008 0.000 2.149 330 D HA -0.182 4.457 4.640 -0.000 0.000 0.198 330 D C 1.811 178.103 176.300 -0.013 0.000 0.990 330 D CA 1.877 55.866 54.000 -0.018 0.000 0.839 330 D CB 0.012 40.799 40.800 -0.022 0.000 0.948 330 D HN 0.654 nan 8.370 nan 0.000 0.460 331 K N -0.004 120.393 120.400 -0.004 0.000 2.057 331 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 331 K C 1.848 178.456 176.600 0.013 0.000 1.049 331 K CA 1.297 57.584 56.287 -0.001 0.000 0.931 331 K CB -0.607 31.893 32.500 -0.001 0.000 0.714 331 K HN -0.053 nan 8.250 nan 0.000 0.440 332 T N 1.687 116.260 114.554 0.032 0.000 2.985 332 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 332 T C 1.877 176.650 174.700 0.123 0.000 1.076 332 T CA 0.717 62.866 62.100 0.081 0.000 1.135 332 T CB -0.126 68.800 68.868 0.098 0.000 0.890 332 T HN 0.172 nan 8.240 nan 0.000 0.480 333 I N 1.225 121.820 120.570 0.041 0.000 2.394 333 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 333 I C 2.742 178.808 176.117 -0.084 0.000 1.136 333 I CA 0.879 62.148 61.300 -0.053 0.000 1.425 333 I CB -0.286 37.654 38.000 -0.099 0.000 1.079 333 I HN 0.196 nan 8.210 nan 0.000 0.425 334 A N 0.213 123.010 122.820 -0.038 0.000 2.021 334 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 334 A C 2.272 179.848 177.584 -0.013 0.000 1.163 334 A CA 1.340 53.352 52.037 -0.041 0.000 0.676 334 A CB -0.317 18.663 19.000 -0.033 0.000 0.818 334 A HN 0.462 nan 8.150 nan 0.000 0.453 335 S N -2.093 113.614 115.700 0.010 0.000 2.540 335 S HA 0.140 4.610 4.470 -0.000 0.000 0.218 335 S C 1.390 175.976 174.600 -0.024 0.000 0.977 335 S CA 0.142 58.336 58.200 -0.010 0.000 0.918 335 S CB -0.707 62.481 63.200 -0.019 0.000 0.806 335 S HN 0.360 nan 8.310 nan 0.000 0.496 336 F N 3.123 122.995 119.950 -0.130 0.000 2.032 336 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 336 F C 2.619 178.289 175.800 -0.216 0.000 1.125 336 F CA 2.326 60.238 58.000 -0.147 0.000 1.202 336 F CB -0.343 38.574 39.000 -0.139 0.000 0.958 336 F HN 0.240 nan 8.300 nan 0.000 0.491 337 Q N -0.772 118.973 119.800 -0.092 0.000 2.364 337 Q HA -0.231 4.108 4.340 -0.000 0.000 0.207 337 Q C 1.965 177.652 176.000 -0.521 0.000 0.970 337 Q CA 1.179 56.796 55.803 -0.310 0.000 0.888 337 Q CB -0.221 28.420 28.738 -0.161 0.000 0.951 337 Q HN 0.505 nan 8.270 nan 0.000 0.469 338 Q N 1.067 120.668 119.800 -0.332 0.000 2.137 338 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 338 Q C 1.778 177.614 176.000 -0.274 0.000 0.960 338 Q CA 1.455 57.087 55.803 -0.285 0.000 0.847 338 Q CB 0.186 28.857 28.738 -0.112 0.000 0.915 338 Q HN 0.351 nan 8.270 nan 0.000 0.448 339 Q N -0.326 119.303 119.800 -0.284 0.000 2.046 339 Q HA -0.096 4.243 4.340 -0.000 0.000 0.200 339 Q C 2.157 177.987 176.000 -0.284 0.000 0.975 339 Q CA 1.361 57.007 55.803 -0.262 0.000 0.836 339 Q CB -0.124 28.443 28.738 -0.287 0.000 0.896 339 Q HN 0.384 nan 8.270 nan 0.000 0.428 340 L N 0.318 121.281 121.223 -0.433 0.000 2.079 340 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 340 L C 2.672 179.482 176.870 -0.099 0.000 1.081 340 L CA 1.007 55.650 54.840 -0.328 0.000 0.752 340 L CB -0.512 41.173 42.059 -0.623 0.000 0.896 340 L HN 0.239 nan 8.230 nan 0.000 0.433 341 S N -0.218 115.333 115.700 -0.247 0.000 2.370 341 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 341 S C 1.586 176.150 174.600 -0.061 0.000 1.033 341 S CA 1.782 59.881 58.200 -0.168 0.000 1.011 341 S CB -0.233 62.769 63.200 -0.329 0.000 0.852 341 S HN 0.426 nan 8.310 nan 0.000 0.457 342 D N 0.703 121.054 120.400 -0.081 0.000 2.264 342 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 342 D C 1.724 178.014 176.300 -0.016 0.000 0.966 342 D CA 0.914 54.888 54.000 -0.044 0.000 0.864 342 D CB -0.228 40.538 40.800 -0.056 0.000 0.933 342 D HN 0.518 nan 8.370 nan 0.000 0.499 343 M N -1.170 118.436 119.600 0.009 0.000 2.506 343 M HA 0.120 4.600 4.480 -0.000 0.000 0.260 343 M C 1.187 177.478 176.300 -0.016 0.000 1.104 343 M CA 0.936 56.257 55.300 0.034 0.000 1.112 343 M CB 0.688 33.370 32.600 0.135 0.000 1.401 343 M HN 0.115 nan 8.290 nan 0.000 0.473 344 G N -0.422 108.359 108.800 -0.031 0.000 2.173 344 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.142 344 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.142 344 G C -0.522 174.311 174.900 -0.111 0.000 1.019 344 G CA -0.802 44.278 45.100 -0.034 0.000 0.699 344 G HN 0.421 nan 8.290 nan 0.000 0.495 345 Y N 1.769 122.098 120.300 0.049 0.000 2.691 345 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 345 Y C 1.592 177.524 175.900 0.054 0.000 1.148 345 Y CA -0.673 57.462 58.100 0.059 0.000 1.430 345 Y CB 0.888 39.342 38.460 -0.010 0.000 1.303 345 Y HN -0.072 nan 8.280 nan 0.000 0.499 346 K N 1.454 121.983 120.400 0.214 0.000 2.305 346 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 346 K C -0.208 176.599 176.600 0.345 0.000 1.047 346 K CA 0.414 56.833 56.287 0.221 0.000 0.976 346 K CB 0.169 32.729 32.500 0.099 0.000 0.765 346 K HN 0.402 nan 8.250 nan 0.000 0.474 347 F N 2.535 122.596 119.950 0.185 0.000 2.382 347 F HA 0.287 4.813 4.527 -0.001 0.000 0.361 347 F C -0.835 175.115 175.800 0.250 0.000 1.109 347 F CA -0.931 57.187 58.000 0.197 0.000 1.031 347 F CB 0.810 39.900 39.000 0.150 0.000 1.234 347 F HN -0.158 nan 8.300 nan 0.000 0.445 348 Q N 6.362 126.073 119.800 -0.148 0.000 2.377 348 Q HA 0.733 5.073 4.340 -0.000 0.000 0.271 348 Q C -1.549 174.283 176.000 -0.281 0.000 1.077 348 Q CA -0.950 54.715 55.803 -0.230 0.000 0.820 348 Q CB 3.137 31.838 28.738 -0.061 0.000 1.347 348 Q HN 0.639 nan 8.270 nan 0.000 0.444 349 F N -1.791 117.860 119.950 -0.500 0.000 2.703 349 F HA 0.563 5.090 4.527 -0.001 0.000 0.308 349 F C -1.486 174.135 175.800 -0.297 0.000 1.126 349 F CA -1.213 56.514 58.000 -0.454 0.000 0.959 349 F CB 0.968 39.504 39.000 -0.773 0.000 1.297 349 F HN 0.324 nan 8.300 nan 0.000 0.441 350 I N 2.970 123.519 120.570 -0.035 0.000 2.310 350 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 350 I C 1.202 177.360 176.117 0.069 0.000 1.073 350 I CA -0.280 61.000 61.300 -0.032 0.000 1.216 350 I CB 1.596 39.588 38.000 -0.014 0.000 1.415 350 I HN 0.993 nan 8.210 nan 0.000 0.480 351 T N 3.849 118.444 114.554 0.068 0.000 2.653 351 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 351 T C 1.181 175.996 174.700 0.192 0.000 1.035 351 T CA 1.353 63.596 62.100 0.239 0.000 1.154 351 T CB -0.225 68.778 68.868 0.224 0.000 0.862 351 T HN 0.547 nan 8.240 nan 0.000 0.441 352 L N 0.583 121.822 121.223 0.026 0.000 2.741 352 L HA 0.556 4.895 4.340 -0.000 0.000 0.237 352 L C 2.731 179.639 176.870 0.064 0.000 1.178 352 L CA 0.045 54.867 54.840 -0.030 0.000 0.973 352 L CB -0.533 41.382 42.059 -0.241 0.000 1.255 352 L HN 0.298 nan 8.230 nan 0.000 0.498 353 A N 1.221 124.087 122.820 0.077 0.000 1.892 353 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 353 A C 2.389 180.025 177.584 0.087 0.000 1.188 353 A CA 2.074 54.156 52.037 0.074 0.000 0.631 353 A CB -0.966 18.073 19.000 0.064 0.000 0.822 353 A HN 0.460 nan 8.150 nan 0.000 0.447 354 G N -0.254 108.592 108.800 0.078 0.000 2.491 354 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 354 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 354 G C 1.612 176.521 174.900 0.016 0.000 1.180 354 G CA 1.221 46.357 45.100 0.060 0.000 0.774 354 G HN 0.559 nan 8.290 nan 0.000 0.562 355 I N -0.881 119.640 120.570 -0.082 0.000 2.353 355 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 355 I C 2.581 178.532 176.117 -0.276 0.000 1.119 355 I CA 0.964 62.078 61.300 -0.310 0.000 1.417 355 I CB -0.044 37.652 38.000 -0.507 0.000 1.078 355 I HN 0.184 nan 8.210 nan 0.000 0.421 356 H N -0.590 118.412 119.070 -0.113 0.000 2.357 356 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 356 H C 2.513 177.931 175.328 0.150 0.000 1.082 356 H CA 1.647 57.701 56.048 0.011 0.000 1.342 356 H CB -0.285 29.457 29.762 -0.033 0.000 1.389 356 H HN 0.366 nan 8.280 nan 0.000 0.511 357 S N 0.460 116.300 115.700 0.233 0.000 2.359 357 S HA -0.205 4.264 4.470 -0.000 0.000 0.223 357 S C 2.250 177.004 174.600 0.256 0.000 1.039 357 S CA 1.716 60.053 58.200 0.229 0.000 1.042 357 S CB -0.287 63.002 63.200 0.148 0.000 0.915 357 S HN 0.374 nan 8.310 nan 0.000 0.439 358 M N -0.798 118.937 119.600 0.225 0.000 2.077 358 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 358 M C 1.798 178.349 176.300 0.417 0.000 1.070 358 M CA 1.849 57.318 55.300 0.281 0.000 1.125 358 M CB -0.404 32.372 32.600 0.294 0.000 1.339 358 M HN 0.510 nan 8.290 nan 0.000 0.409 359 W N 0.128 121.501 121.300 0.122 0.000 2.381 359 W HA -0.159 4.501 4.660 0.000 0.000 0.301 359 W C 2.275 178.907 176.519 0.188 0.000 1.205 359 W CA 0.881 58.303 57.345 0.127 0.000 1.285 359 W CB -1.557 27.960 29.460 0.097 0.000 1.133 359 W HN 0.345 nan 8.180 nan 0.000 0.521 360 F N 2.147 122.302 119.950 0.341 0.000 2.102 360 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 360 F C 2.029 177.982 175.800 0.255 0.000 1.105 360 F CA 1.999 60.158 58.000 0.265 0.000 1.239 360 F CB -0.903 38.220 39.000 0.205 0.000 0.991 360 F HN -0.220 nan 8.300 nan 0.000 0.474 361 N N 0.322 118.949 118.700 -0.121 0.000 2.223 361 N HA -0.204 4.535 4.740 -0.000 0.000 0.185 361 N C 1.857 177.273 175.510 -0.158 0.000 1.016 361 N CA 1.653 54.553 53.050 -0.250 0.000 0.863 361 N CB -0.451 38.039 38.487 0.005 0.000 0.983 361 N HN 0.383 nan 8.380 nan 0.000 0.429 362 M N -0.123 119.464 119.600 -0.023 0.000 2.254 362 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 362 M C 1.727 177.991 176.300 -0.061 0.000 1.066 362 M CA 1.010 56.292 55.300 -0.030 0.000 1.123 362 M CB -0.469 32.132 32.600 0.001 0.000 1.388 362 M HN 0.072 nan 8.290 nan 0.000 0.425 363 F N 0.444 120.308 119.950 -0.143 0.000 2.113 363 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 363 F C 1.953 177.642 175.800 -0.185 0.000 1.103 363 F CA 2.292 60.218 58.000 -0.124 0.000 1.248 363 F CB -0.629 38.345 39.000 -0.043 0.000 0.999 363 F HN 0.305 nan 8.300 nan 0.000 0.475 364 D N 0.409 120.690 120.400 -0.198 0.000 2.116 364 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 364 D C 2.351 178.513 176.300 -0.229 0.000 0.998 364 D CA 1.773 55.614 54.000 -0.265 0.000 0.836 364 D CB -0.427 40.056 40.800 -0.528 0.000 0.951 364 D HN 0.431 nan 8.370 nan 0.000 0.449 365 L N -0.257 120.849 121.223 -0.195 0.000 2.005 365 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 365 L C 2.313 179.120 176.870 -0.105 0.000 1.072 365 L CA 1.646 56.418 54.840 -0.112 0.000 0.744 365 L CB -0.548 41.463 42.059 -0.079 0.000 0.895 365 L HN 0.132 nan 8.230 nan 0.000 0.433 366 A N 0.066 122.786 122.820 -0.166 0.000 1.933 366 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 366 A C 1.946 179.415 177.584 -0.192 0.000 1.175 366 A CA 2.049 54.008 52.037 -0.129 0.000 0.628 366 A CB -0.938 17.959 19.000 -0.172 0.000 0.814 366 A HN 0.654 nan 8.150 nan 0.000 0.444 367 N N 0.360 118.801 118.700 -0.432 0.000 2.043 367 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 367 N C 1.784 177.134 175.510 -0.266 0.000 1.037 367 N CA 2.336 55.108 53.050 -0.464 0.000 0.851 367 N CB -0.459 37.637 38.487 -0.652 0.000 1.027 367 N HN 0.354 nan 8.380 nan 0.000 0.422 368 A N -0.529 122.128 122.820 -0.273 0.000 1.858 368 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 368 A C 2.262 179.638 177.584 -0.347 0.000 1.190 368 A CA 1.568 53.328 52.037 -0.462 0.000 0.617 368 A CB -1.509 17.130 19.000 -0.601 0.000 0.827 368 A HN 0.557 nan 8.150 nan 0.000 0.443 369 Y N 0.722 120.915 120.300 -0.178 0.000 2.193 369 Y HA -0.211 4.338 4.550 -0.001 0.000 0.285 369 Y C 2.622 178.523 175.900 0.001 0.000 1.166 369 Y CA 1.347 59.475 58.100 0.046 0.000 1.181 369 Y CB -0.425 38.057 38.460 0.036 0.000 0.976 369 Y HN 0.317 nan 8.280 nan 0.000 0.520 370 A N -0.387 122.423 122.820 -0.018 0.000 1.969 370 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 370 A C 2.079 179.603 177.584 -0.100 0.000 1.169 370 A CA 1.537 53.524 52.037 -0.083 0.000 0.635 370 A CB -0.542 18.421 19.000 -0.061 0.000 0.810 370 A HN 0.650 nan 8.150 nan 0.000 0.445 371 Q N -1.011 118.737 119.800 -0.086 0.000 2.020 371 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 371 Q C 0.933 176.913 176.000 -0.034 0.000 0.982 371 Q CA 0.933 56.703 55.803 -0.055 0.000 0.838 371 Q CB -0.110 28.596 28.738 -0.054 0.000 0.899 371 Q HN 0.696 nan 8.270 nan 0.000 0.423 372 G N -1.228 107.575 108.800 0.005 0.000 2.358 372 G HA2 0.167 4.127 3.960 -0.000 0.000 0.301 372 G HA3 0.167 4.127 3.960 -0.000 0.000 0.301 372 G C -1.308 173.638 174.900 0.076 0.000 1.539 372 G CA -0.579 44.519 45.100 -0.004 0.000 0.893 372 G HN 0.162 nan 8.290 nan 0.000 0.636 373 E N -1.106 119.072 120.200 -0.036 0.000 2.553 373 E HA -0.236 4.113 4.350 -0.000 0.000 0.264 373 E C 1.660 178.153 176.600 -0.178 0.000 1.068 373 E CA 1.017 57.353 56.400 -0.107 0.000 0.774 373 E CB -1.282 28.333 29.700 -0.141 0.000 1.349 373 E HN 1.358 nan 8.360 nan 0.000 0.404 374 G N 1.170 109.904 108.800 -0.110 0.000 2.586 374 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 374 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 374 G C 1.373 176.418 174.900 0.242 0.000 1.216 374 G CA 1.359 46.444 45.100 -0.026 0.000 0.786 374 G HN 0.174 nan 8.290 nan 0.000 0.583 375 M N 0.888 120.579 119.600 0.152 0.000 2.116 375 M HA -0.162 4.318 4.480 -0.000 0.000 0.255 375 M C 2.269 178.645 176.300 0.126 0.000 1.075 375 M CA 1.928 57.332 55.300 0.174 0.000 1.087 375 M CB -1.171 31.480 32.600 0.085 0.000 1.340 375 M HN 0.453 nan 8.290 nan 0.000 0.402 376 K N -0.083 120.292 120.400 -0.041 0.000 2.020 376 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 376 K C 1.776 178.317 176.600 -0.097 0.000 1.050 376 K CA 2.171 58.373 56.287 -0.141 0.000 0.929 376 K CB -0.254 32.049 32.500 -0.329 0.000 0.714 376 K HN 0.468 nan 8.250 nan 0.000 0.443 377 H N -1.764 117.391 119.070 0.141 0.000 2.389 377 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 377 H C 1.895 177.291 175.328 0.115 0.000 1.081 377 H CA 1.619 57.738 56.048 0.118 0.000 1.345 377 H CB -0.294 29.545 29.762 0.128 0.000 1.393 377 H HN 0.310 nan 8.280 nan 0.000 0.520 378 Y N 1.325 121.728 120.300 0.171 0.000 2.181 378 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 378 Y C 2.284 178.216 175.900 0.053 0.000 1.146 378 Y CA 1.196 59.337 58.100 0.068 0.000 1.164 378 Y CB -0.461 38.013 38.460 0.024 0.000 0.982 378 Y HN -0.010 nan 8.280 nan 0.000 0.515 379 V N 0.556 120.539 119.914 0.116 0.000 2.261 379 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 379 V C 2.186 178.264 176.094 -0.028 0.000 1.047 379 V CA 2.380 64.702 62.300 0.036 0.000 1.015 379 V CB -0.635 31.242 31.823 0.090 0.000 0.642 379 V HN 0.416 nan 8.190 nan 0.000 0.446 380 E N -0.115 120.091 120.200 0.010 0.000 2.072 380 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 380 E C 2.295 178.884 176.600 -0.018 0.000 0.985 380 E CA 1.170 57.578 56.400 0.013 0.000 0.801 380 E CB -0.108 29.623 29.700 0.051 0.000 0.750 380 E HN 0.565 nan 8.360 nan 0.000 0.452 381 K N -0.042 120.335 120.400 -0.038 0.000 2.186 381 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 381 K C 1.870 178.376 176.600 -0.157 0.000 1.052 381 K CA 0.737 56.982 56.287 -0.069 0.000 0.965 381 K CB 0.519 32.996 32.500 -0.038 0.000 0.746 381 K HN -0.028 nan 8.250 nan 0.000 0.457 382 V N 0.050 119.772 119.914 -0.320 0.000 2.950 382 V HA -0.068 4.052 4.120 -0.000 0.000 0.231 382 V C 2.161 178.069 176.094 -0.310 0.000 1.205 382 V CA 0.464 62.540 62.300 -0.372 0.000 1.239 382 V CB -0.050 31.406 31.823 -0.612 0.000 1.050 382 V HN 0.187 nan 8.190 nan 0.000 0.498 383 Q N 0.239 119.815 119.800 -0.373 0.000 2.030 383 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 383 Q C 2.302 178.298 176.000 -0.007 0.000 0.986 383 Q CA 2.478 58.193 55.803 -0.146 0.000 0.843 383 Q CB -0.086 28.643 28.738 -0.016 0.000 0.904 383 Q HN 0.658 nan 8.270 nan 0.000 0.420 384 Q N -0.406 119.409 119.800 0.026 0.000 2.030 384 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 384 Q C -0.815 175.227 176.000 0.069 0.000 0.986 384 Q CA 1.943 57.804 55.803 0.097 0.000 0.843 384 Q CB -0.482 28.291 28.738 0.058 0.000 0.904 384 Q HN 0.391 nan 8.270 nan 0.000 0.420 385 P HA -0.162 nan 4.420 nan 0.000 0.218 385 P C 0.322 177.571 177.300 -0.084 0.000 1.148 385 P CA 1.337 64.412 63.100 -0.042 0.000 0.822 385 P CB -0.034 31.622 31.700 -0.074 0.000 0.784 386 E N -1.392 118.736 120.200 -0.120 0.000 2.047 386 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 386 E C 1.877 178.446 176.600 -0.052 0.000 0.987 386 E CA 0.968 57.267 56.400 -0.170 0.000 0.799 386 E CB -0.583 29.044 29.700 -0.120 0.000 0.752 386 E HN 0.267 nan 8.360 nan 0.000 0.449 387 F N 1.044 121.027 119.950 0.055 0.000 2.134 387 F HA -0.216 4.310 4.527 -0.000 0.000 0.299 387 F C 2.523 178.353 175.800 0.051 0.000 1.097 387 F CA 0.846 58.886 58.000 0.065 0.000 1.264 387 F CB -0.215 38.809 39.000 0.041 0.000 1.001 387 F HN 0.038 nan 8.300 nan 0.000 0.479 388 A N -0.004 122.935 122.820 0.197 0.000 1.908 388 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 388 A C 2.286 179.921 177.584 0.086 0.000 1.181 388 A CA 1.842 53.947 52.037 0.112 0.000 0.627 388 A CB -1.233 17.803 19.000 0.061 0.000 0.818 388 A HN 0.338 nan 8.150 nan 0.000 0.445 389 A N -0.533 122.315 122.820 0.047 0.000 2.066 389 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 389 A C 2.355 180.032 177.584 0.155 0.000 1.157 389 A CA 1.461 53.520 52.037 0.036 0.000 0.670 389 A CB -0.794 18.123 19.000 -0.139 0.000 0.804 389 A HN 1.057 nan 8.150 nan 0.000 0.453 390 A N 0.738 123.686 122.820 0.213 0.000 1.948 390 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 390 A C 2.036 179.716 177.584 0.159 0.000 1.177 390 A CA 1.996 54.170 52.037 0.228 0.000 0.636 390 A CB -0.475 18.665 19.000 0.233 0.000 0.815 390 A HN 0.599 nan 8.150 nan 0.000 0.449 391 K N -0.313 120.165 120.400 0.130 0.000 2.103 391 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 391 K C 0.639 177.286 176.600 0.079 0.000 1.048 391 K CA 1.410 57.752 56.287 0.092 0.000 0.930 391 K CB -0.223 32.321 32.500 0.074 0.000 0.716 391 K HN 0.431 nan 8.250 nan 0.000 0.444 392 D N -0.953 119.499 120.400 0.086 0.000 2.328 392 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 392 D C 1.006 177.357 176.300 0.085 0.000 1.066 392 D CA 0.746 54.789 54.000 0.072 0.000 0.861 392 D CB 0.931 41.766 40.800 0.058 0.000 0.912 392 D HN 0.458 nan 8.370 nan 0.000 0.521 393 G N 0.515 109.380 108.800 0.107 0.000 2.192 393 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.193 393 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.193 393 G C -0.022 174.966 174.900 0.147 0.000 0.999 393 G CA -0.517 44.643 45.100 0.100 0.000 0.659 393 G HN 0.342 nan 8.290 nan 0.000 0.503 394 Y N 2.808 123.139 120.300 0.052 0.000 2.465 394 Y HA 0.424 4.973 4.550 -0.001 0.000 0.331 394 Y C 1.665 177.612 175.900 0.079 0.000 1.102 394 Y CA 1.306 59.447 58.100 0.067 0.000 1.358 394 Y CB 1.264 39.760 38.460 0.059 0.000 1.213 394 Y HN 0.246 nan 8.280 nan 0.000 0.525 395 T N 2.491 116.850 114.554 -0.325 0.000 3.040 395 T HA -0.007 4.342 4.350 -0.000 0.000 0.266 395 T C 1.145 175.680 174.700 -0.276 0.000 1.005 395 T CA -0.126 61.850 62.100 -0.207 0.000 0.906 395 T CB -0.456 68.378 68.868 -0.058 0.000 1.082 395 T HN 0.544 nan 8.240 nan 0.000 0.531 396 F N 3.621 123.050 119.950 -0.868 0.000 2.583 396 F HA 0.041 4.567 4.527 -0.001 0.000 0.297 396 F C 2.075 177.729 175.800 -0.243 0.000 1.131 396 F CA -0.176 57.513 58.000 -0.517 0.000 1.467 396 F CB -0.498 38.202 39.000 -0.500 0.000 1.097 396 F HN 0.172 nan 8.300 nan 0.000 0.586 397 V N -2.489 117.260 119.914 -0.276 0.000 2.324 397 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 397 V C 1.332 177.267 176.094 -0.265 0.000 1.060 397 V CA 1.751 63.888 62.300 -0.272 0.000 1.042 397 V CB -1.524 30.134 31.823 -0.275 0.000 0.650 397 V HN 0.220 nan 8.190 nan 0.000 0.450 398 S N 1.293 116.875 115.700 -0.195 0.000 3.729 398 S HA 0.247 4.717 4.470 -0.000 0.000 0.235 398 S C 1.211 175.691 174.600 -0.200 0.000 1.367 398 S CA 0.093 58.181 58.200 -0.186 0.000 0.907 398 S CB -0.622 62.528 63.200 -0.083 0.000 1.471 398 S HN 0.889 nan 8.310 nan 0.000 0.476 399 H N 1.423 120.299 119.070 -0.324 0.000 2.423 399 H HA -0.045 4.511 4.556 -0.000 0.000 0.297 399 H C 1.056 176.359 175.328 -0.041 0.000 1.075 399 H CA 0.813 56.634 56.048 -0.378 0.000 1.342 399 H CB 0.049 29.327 29.762 -0.807 0.000 1.395 399 H HN 0.418 nan 8.280 nan 0.000 0.530 400 Q N 1.057 120.782 119.800 -0.125 0.000 2.119 400 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 400 Q C 2.359 178.405 176.000 0.076 0.000 0.972 400 Q CA 1.061 56.890 55.803 0.043 0.000 0.847 400 Q CB -0.176 28.535 28.738 -0.044 0.000 0.903 400 Q HN 0.701 nan 8.270 nan 0.000 0.433 401 Q N 0.310 120.130 119.800 0.033 0.000 2.079 401 Q HA -0.176 4.163 4.340 -0.000 0.000 0.200 401 Q C 1.973 178.029 176.000 0.093 0.000 0.974 401 Q CA 1.069 56.909 55.803 0.063 0.000 0.840 401 Q CB -0.013 28.745 28.738 0.034 0.000 0.898 401 Q HN 0.324 nan 8.270 nan 0.000 0.430 402 E N 0.346 120.619 120.200 0.122 0.000 2.097 402 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 402 E C 1.732 178.396 176.600 0.107 0.000 1.000 402 E CA 1.728 58.212 56.400 0.140 0.000 0.804 402 E CB 0.030 29.924 29.700 0.325 0.000 0.740 402 E HN 0.317 nan 8.360 nan 0.000 0.454 403 V N -3.367 116.643 119.914 0.160 0.000 3.573 403 V HA 0.378 4.497 4.120 -0.000 0.000 0.270 403 V C 1.332 177.517 176.094 0.152 0.000 1.221 403 V CA 0.724 63.100 62.300 0.126 0.000 1.163 403 V CB -0.252 31.659 31.823 0.148 0.000 0.847 403 V HN 0.365 nan 8.190 nan 0.000 0.468 404 G N -0.346 108.555 108.800 0.169 0.000 2.163 404 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.213 404 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.213 404 G C 0.565 175.686 174.900 0.369 0.000 0.991 404 G CA 0.431 45.691 45.100 0.267 0.000 0.653 404 G HN 0.457 nan 8.290 nan 0.000 0.518 405 T N 0.463 115.167 114.554 0.250 0.000 2.737 405 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 405 T C 2.484 177.305 174.700 0.201 0.000 1.040 405 T CA 2.334 64.564 62.100 0.215 0.000 1.142 405 T CB -0.392 68.551 68.868 0.126 0.000 0.861 405 T HN 0.962 nan 8.240 nan 0.000 0.456 406 G N -0.471 108.428 108.800 0.165 0.000 2.421 406 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.217 406 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.217 406 G C 1.340 176.317 174.900 0.128 0.000 1.143 406 G CA 0.409 45.582 45.100 0.122 0.000 0.784 406 G HN 0.566 nan 8.290 nan 0.000 0.541 407 Y N 0.487 120.809 120.300 0.035 0.000 2.220 407 Y HA 0.101 4.651 4.550 -0.001 0.000 0.291 407 Y C 2.174 177.993 175.900 -0.135 0.000 1.129 407 Y CA 1.114 59.169 58.100 -0.074 0.000 1.161 407 Y CB -0.163 38.203 38.460 -0.157 0.000 0.997 407 Y HN 0.147 nan 8.280 nan 0.000 0.522 408 F N 0.416 120.406 119.950 0.066 0.000 2.407 408 F HA -0.130 4.397 4.527 0.000 0.000 0.299 408 F C 1.943 177.704 175.800 -0.066 0.000 1.097 408 F CA 1.253 59.237 58.000 -0.027 0.000 1.422 408 F CB -0.206 38.837 39.000 0.071 0.000 1.067 408 F HN 0.076 nan 8.300 nan 0.000 0.539 409 D N 0.199 120.661 120.400 0.103 0.000 2.149 409 D HA -0.104 4.535 4.640 -0.000 0.000 0.201 409 D C 2.057 178.344 176.300 -0.021 0.000 0.972 409 D CA 1.022 55.051 54.000 0.050 0.000 0.835 409 D CB -0.132 40.700 40.800 0.052 0.000 0.966 409 D HN 0.222 nan 8.370 nan 0.000 0.476 410 K N 0.251 120.597 120.400 -0.090 0.000 2.057 410 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 410 K C 2.151 178.658 176.600 -0.154 0.000 1.050 410 K CA 0.578 56.790 56.287 -0.125 0.000 0.935 410 K CB -0.047 32.356 32.500 -0.162 0.000 0.715 410 K HN -0.007 nan 8.250 nan 0.000 0.439 411 V N 1.424 121.192 119.914 -0.244 0.000 2.255 411 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 411 V C 2.210 178.268 176.094 -0.060 0.000 1.051 411 V CA 2.229 64.415 62.300 -0.189 0.000 1.018 411 V CB -0.783 30.913 31.823 -0.212 0.000 0.641 411 V HN 0.391 nan 8.190 nan 0.000 0.445 412 T N -0.466 114.081 114.554 -0.012 0.000 2.699 412 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 412 T C 1.946 176.645 174.700 -0.003 0.000 1.036 412 T CA 2.236 64.345 62.100 0.016 0.000 1.147 412 T CB -0.445 68.445 68.868 0.037 0.000 0.862 412 T HN 0.562 nan 8.240 nan 0.000 0.446 413 T N 1.840 116.385 114.554 -0.016 0.000 2.746 413 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 413 T C 1.955 176.645 174.700 -0.018 0.000 1.039 413 T CA 0.970 63.060 62.100 -0.015 0.000 1.142 413 T CB -0.383 68.474 68.868 -0.019 0.000 0.866 413 T HN 0.351 nan 8.240 nan 0.000 0.444 414 I N 0.290 120.842 120.570 -0.029 0.000 2.252 414 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 414 I C 2.196 178.306 176.117 -0.012 0.000 1.102 414 I CA 1.100 62.386 61.300 -0.023 0.000 1.385 414 I CB -0.353 37.627 38.000 -0.034 0.000 1.064 414 I HN 0.214 nan 8.210 nan 0.000 0.414 415 I N 0.352 120.916 120.570 -0.010 0.000 2.142 415 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 415 I C 1.694 177.813 176.117 0.003 0.000 1.078 415 I CA 1.493 62.793 61.300 0.000 0.000 1.343 415 I CB -0.271 37.734 38.000 0.008 0.000 1.046 415 I HN 0.266 nan 8.210 nan 0.000 0.405 416 Q N 1.320 121.121 119.800 0.003 0.000 2.259 416 Q HA 0.215 4.555 4.340 -0.000 0.000 0.228 416 Q C 0.708 176.709 176.000 0.001 0.000 0.909 416 Q CA 0.224 56.029 55.803 0.004 0.000 0.948 416 Q CB -0.159 28.582 28.738 0.005 0.000 1.041 416 Q HN 0.570 nan 8.270 nan 0.000 0.445 417 G N 0.000 108.800 108.800 0.000 0.000 5.446 417 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 417 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 417 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 417 G HN 0.000 nan 8.290 nan 0.000 0.925