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 3k1l_1_A DATA FIRST_RESID 5 DATA SEQUENCE EDVERLLCQK YPGLAAELQP SGACIIRGVL GSEDTWRRLK LYLPHHPALH DATA SEQUENCE GFQLYVQESL EYKLYTSANL KLQDDWLLED FLDHLPKILP AQKAPTVPXE DATA SEQUENCE LCREGNIYYD ILALYKSNEY CLQVDEACSM IRFSEFTDFE QHYLELKIPS DATA SEQUENCE LLLLDHSLPD CVSLGEMLTK SAGNLEEALN LFRKLLEDLR PFYDNFMDID DATA SEQUENCE ELCHVLQPSP ISSKHKTRLF PLKDRVYLKL TIADPFACIA SMSLKIIGPT DATA SEQUENCE EEVARLRHVL SDGLSNWDSE MNIHKNLLRM FDLCYFPMPD WSDGPKLDEE DATA SEQUENCE DNEELRCNIC FAYRLDGGEV PLVSCDNAKC VLKCHAVCLE EWFKTLMDGK DATA SEQUENCE TFLEVSFGQC PFCKAKLSTS FAALLND 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.635 176.600 0.059 0.000 1.382 5 E CA 0.000 56.431 56.400 0.051 0.000 0.976 5 E CB 0.000 29.738 29.700 0.064 0.000 0.812 6 D N 0.829 121.271 120.400 0.070 0.000 2.077 6 D HA -0.152 4.488 4.640 0.001 0.000 0.193 6 D C 1.991 178.346 176.300 0.091 0.000 0.989 6 D CA 2.721 56.764 54.000 0.072 0.000 0.831 6 D CB -0.601 40.242 40.800 0.072 0.000 0.979 6 D HN 0.341 nan 8.370 nan 0.000 0.449 7 V N -0.000 119.988 119.914 0.123 0.000 2.252 7 V HA -0.328 3.792 4.120 0.001 0.000 0.249 7 V C 1.925 178.081 176.094 0.103 0.000 1.056 7 V CA 2.061 64.439 62.300 0.129 0.000 1.022 7 V CB -1.075 30.828 31.823 0.133 0.000 0.641 7 V HN 0.168 nan 8.190 nan 0.000 0.445 8 E N 1.477 121.725 120.200 0.080 0.000 2.058 8 E HA -0.274 4.076 4.350 0.001 0.000 0.194 8 E C 2.359 178.997 176.600 0.063 0.000 0.997 8 E CA 1.843 58.283 56.400 0.066 0.000 0.801 8 E CB -0.380 29.351 29.700 0.050 0.000 0.746 8 E HN 0.856 nan 8.360 nan 0.000 0.450 9 R N 1.045 121.578 120.500 0.055 0.000 2.096 9 R HA -0.147 4.194 4.340 0.001 0.000 0.235 9 R C 2.287 178.611 176.300 0.040 0.000 1.127 9 R CA 1.122 57.246 56.100 0.040 0.000 0.968 9 R CB -0.568 29.752 30.300 0.034 0.000 0.861 9 R HN 0.103 nan 8.270 nan 0.000 0.440 10 L N 1.139 122.402 121.223 0.068 0.000 1.994 10 L HA -0.039 4.302 4.340 0.001 0.000 0.208 10 L C 2.110 179.031 176.870 0.085 0.000 1.071 10 L CA 1.653 56.541 54.840 0.081 0.000 0.745 10 L CB -0.525 41.628 42.059 0.157 0.000 0.892 10 L HN 0.325 nan 8.230 nan 0.000 0.431 11 L N -1.710 119.604 121.223 0.152 0.000 2.072 11 L HA -0.224 4.116 4.340 0.001 0.000 0.205 11 L C 2.779 179.700 176.870 0.085 0.000 1.079 11 L CA 1.156 56.106 54.840 0.184 0.000 0.752 11 L CB -1.076 41.092 42.059 0.182 0.000 0.906 11 L HN 0.408 nan 8.230 nan 0.000 0.436 12 C N 0.079 119.412 119.300 0.056 0.000 2.401 12 C HA -0.207 4.253 4.460 0.001 0.000 0.286 12 C C 2.831 177.821 174.990 0.000 0.000 1.332 12 C CA 1.651 60.687 59.018 0.030 0.000 1.795 12 C CB -0.723 27.033 27.740 0.026 0.000 1.922 12 C HN 0.624 nan 8.230 nan 0.000 0.520 13 Q N -1.226 118.557 119.800 -0.028 0.000 2.402 13 Q HA 0.045 4.386 4.340 0.001 0.000 0.231 13 Q C 1.953 177.863 176.000 -0.150 0.000 0.888 13 Q CA 0.699 56.460 55.803 -0.071 0.000 0.938 13 Q CB 0.016 28.714 28.738 -0.068 0.000 1.086 13 Q HN 0.668 nan 8.270 nan 0.000 0.543 14 K N -1.261 118.983 120.400 -0.261 0.000 2.574 14 K HA 0.149 4.470 4.320 0.001 0.000 0.215 14 K C -0.788 175.400 176.600 -0.686 0.000 1.485 14 K CA -0.079 55.861 56.287 -0.578 0.000 1.006 14 K CB 1.030 32.971 32.500 -0.932 0.000 1.254 14 K HN 0.044 nan 8.250 nan 0.000 0.580 15 Y N 0.695 121.008 120.300 0.021 0.000 2.662 15 Y HA 0.294 4.844 4.550 0.001 0.000 0.358 15 Y C -2.238 173.713 175.900 0.085 0.000 1.041 15 Y CA -2.066 56.058 58.100 0.040 0.000 1.184 15 Y CB 1.492 39.963 38.460 0.018 0.000 1.114 15 Y HN 0.039 nan 8.280 nan 0.000 0.650 16 P HA -0.070 nan 4.420 nan 0.000 0.236 16 P C 1.296 178.704 177.300 0.180 0.000 1.172 16 P CA 1.159 64.361 63.100 0.169 0.000 0.759 16 P CB 0.364 32.163 31.700 0.164 0.000 0.843 17 G N -2.052 106.905 108.800 0.263 0.000 3.274 17 G HA2 0.252 4.213 3.960 0.001 0.000 0.250 17 G HA3 0.252 4.213 3.960 0.001 0.000 0.250 17 G C 0.022 175.030 174.900 0.180 0.000 1.024 17 G CA -0.036 45.198 45.100 0.222 0.000 0.840 17 G HN 0.142 nan 8.290 nan 0.000 0.522 18 L N 1.246 122.575 121.223 0.176 0.000 2.334 18 L HA 0.796 5.136 4.340 0.001 0.000 0.276 18 L C -0.234 176.699 176.870 0.106 0.000 1.014 18 L CA -0.949 53.967 54.840 0.125 0.000 0.815 18 L CB 2.137 44.253 42.059 0.095 0.000 1.268 18 L HN 0.053 nan 8.230 nan 0.000 0.428 19 A N 2.041 124.909 122.820 0.080 0.000 2.386 19 A HA 0.883 5.204 4.320 0.001 0.000 0.311 19 A C -0.727 176.887 177.584 0.050 0.000 1.068 19 A CA -0.475 51.600 52.037 0.064 0.000 0.743 19 A CB 1.748 20.780 19.000 0.054 0.000 1.258 19 A HN 0.745 nan 8.150 nan 0.000 0.429 20 A N 1.080 123.924 122.820 0.040 0.000 2.325 20 A HA 0.771 5.091 4.320 0.001 0.000 0.333 20 A C -0.303 177.284 177.584 0.004 0.000 1.155 20 A CA -0.435 51.611 52.037 0.015 0.000 0.814 20 A CB 0.861 19.862 19.000 0.003 0.000 1.206 20 A HN 0.872 nan 8.150 nan 0.000 0.482 21 E N 2.236 122.429 120.200 -0.012 0.000 2.316 21 E HA 0.440 4.790 4.350 0.001 0.000 0.254 21 E C -1.486 175.095 176.600 -0.032 0.000 0.902 21 E CA -0.545 55.850 56.400 -0.008 0.000 0.801 21 E CB 0.925 30.632 29.700 0.012 0.000 1.270 21 E HN 0.610 nan 8.360 nan 0.000 0.414 22 L N 2.845 124.042 121.223 -0.043 0.000 2.476 22 L HA 0.190 4.531 4.340 0.001 0.000 0.264 22 L C 0.096 176.961 176.870 -0.008 0.000 1.224 22 L CA 0.774 55.584 54.840 -0.051 0.000 0.821 22 L CB 0.720 42.763 42.059 -0.026 0.000 1.101 22 L HN 0.629 nan 8.230 nan 0.000 0.488 23 Q N 1.634 121.437 119.800 0.005 0.000 2.605 23 Q HA 0.378 4.719 4.340 0.001 0.000 0.296 23 Q C -2.044 173.973 176.000 0.028 0.000 1.056 23 Q CA -1.486 54.333 55.803 0.026 0.000 0.778 23 Q CB 1.024 29.793 28.738 0.052 0.000 1.497 23 Q HN 0.400 nan 8.270 nan 0.000 0.443 24 P HA -0.047 nan 4.420 nan 0.000 0.252 24 P C 0.610 177.924 177.300 0.024 0.000 1.265 24 P CA 0.833 63.948 63.100 0.024 0.000 0.775 24 P CB 0.216 31.929 31.700 0.021 0.000 1.128 25 S N -2.827 112.891 115.700 0.029 0.000 2.653 25 S HA 0.427 4.897 4.470 0.001 0.000 0.259 25 S C 1.476 176.090 174.600 0.024 0.000 1.076 25 S CA 0.671 58.885 58.200 0.024 0.000 1.051 25 S CB 0.118 63.334 63.200 0.027 0.000 0.994 25 S HN 0.235 nan 8.310 nan 0.000 0.552 26 G N 1.244 110.063 108.800 0.032 0.000 2.284 26 G HA2 0.074 4.035 3.960 0.001 0.000 0.201 26 G HA3 0.074 4.035 3.960 0.001 0.000 0.201 26 G C 0.314 175.253 174.900 0.066 0.000 0.998 26 G CA -0.114 45.018 45.100 0.053 0.000 0.651 26 G HN 1.257 nan 8.290 nan 0.000 0.489 27 A N 0.054 122.882 122.820 0.014 0.000 2.407 27 A HA 0.663 4.984 4.320 0.001 0.000 0.248 27 A C 0.946 178.486 177.584 -0.073 0.000 1.082 27 A CA 0.654 52.665 52.037 -0.044 0.000 0.785 27 A CB 0.249 19.165 19.000 -0.140 0.000 1.020 27 A HN 2.011 nan 8.150 nan 0.000 0.489 28 C N 1.715 120.906 119.300 -0.183 0.000 2.595 28 C HA 0.888 5.349 4.460 0.001 0.000 0.338 28 C C -0.513 174.440 174.990 -0.062 0.000 1.219 28 C CA -0.938 57.959 59.018 -0.202 0.000 1.811 28 C CB 0.115 27.555 27.740 -0.500 0.000 2.313 28 C HN 0.704 nan 8.230 nan 0.000 0.499 29 I N 2.521 123.097 120.570 0.010 0.000 2.498 29 I HA 0.460 4.631 4.170 0.001 0.000 0.290 29 I C -0.587 175.563 176.117 0.056 0.000 1.032 29 I CA -0.556 60.803 61.300 0.098 0.000 1.073 29 I CB 1.686 39.772 38.000 0.143 0.000 1.251 29 I HN 0.582 nan 8.210 nan 0.000 0.426 30 I N 5.935 126.553 120.570 0.080 0.000 2.377 30 I HA 0.486 4.657 4.170 0.001 0.000 0.293 30 I C -0.143 176.028 176.117 0.090 0.000 0.987 30 I CA -0.478 60.861 61.300 0.066 0.000 1.185 30 I CB 1.275 39.305 38.000 0.050 0.000 1.341 30 I HN 0.492 nan 8.210 nan 0.000 0.455 31 R N 3.807 124.353 120.500 0.078 0.000 2.807 31 R HA 0.893 5.233 4.340 0.001 0.000 0.276 31 R C -0.217 176.139 176.300 0.093 0.000 0.979 31 R CA -0.897 55.257 56.100 0.090 0.000 0.928 31 R CB 2.361 32.703 30.300 0.070 0.000 1.191 31 R HN 0.893 nan 8.270 nan 0.000 0.471 32 G N 0.165 109.033 108.800 0.113 0.000 2.320 32 G HA2 0.138 4.098 3.960 0.001 0.000 0.274 32 G HA3 0.138 4.098 3.960 0.001 0.000 0.274 32 G C -1.368 173.621 174.900 0.149 0.000 1.324 32 G CA -0.444 44.728 45.100 0.119 0.000 0.957 32 G HN 0.578 nan 8.290 nan 0.000 0.481 33 V N -1.851 118.178 119.914 0.192 0.000 2.850 33 V HA 0.954 5.074 4.120 0.001 0.000 0.315 33 V C -0.284 176.039 176.094 0.381 0.000 1.064 33 V CA -0.908 61.569 62.300 0.296 0.000 0.979 33 V CB 1.609 33.635 31.823 0.339 0.000 1.039 33 V HN 1.989 nan 8.190 nan 0.000 0.452 34 L N 2.067 123.476 121.223 0.310 0.000 2.614 34 L HA 0.962 5.302 4.340 0.001 0.000 0.264 34 L C -0.339 176.256 176.870 -0.459 0.000 0.940 34 L CA 1.078 55.879 54.840 -0.064 0.000 0.903 34 L CB 1.349 43.337 42.059 -0.118 0.000 1.306 34 L HN 1.536 nan 8.230 nan 0.000 0.410 35 G N 1.917 110.011 108.800 -1.176 0.000 2.324 35 G HA2 0.475 4.435 3.960 0.001 0.000 0.293 35 G HA3 0.475 4.435 3.960 0.001 0.000 0.293 35 G C -1.733 172.255 174.900 -1.520 0.000 1.297 35 G CA -0.175 44.202 45.100 -1.205 0.000 0.853 35 G HN 1.185 nan 8.290 nan 0.000 0.535 36 S N -0.576 114.625 115.700 -0.831 0.000 2.503 36 S HA 0.784 5.255 4.470 0.001 0.000 0.301 36 S C 0.441 174.985 174.600 -0.093 0.000 1.087 36 S CA 0.842 58.809 58.200 -0.388 0.000 1.042 36 S CB 2.008 65.077 63.200 -0.219 0.000 1.043 36 S HN 1.429 nan 8.310 nan 0.000 0.489 37 E N 1.295 121.604 120.200 0.183 0.000 3.213 37 E HA -0.363 3.987 4.350 0.001 0.000 0.374 37 E C 0.049 176.863 176.600 0.357 0.000 1.500 37 E CA 1.657 58.196 56.400 0.232 0.000 1.497 37 E CB -1.501 28.254 29.700 0.091 0.000 1.692 37 E HN 0.891 nan 8.360 nan 0.000 0.494 38 D N 0.877 121.398 120.400 0.201 0.000 2.347 38 D HA -0.004 4.636 4.640 0.001 0.000 0.213 38 D C 0.346 176.786 176.300 0.232 0.000 0.985 38 D CA 1.278 55.390 54.000 0.187 0.000 0.879 38 D CB -0.102 40.754 40.800 0.093 0.000 0.919 38 D HN 0.291 nan 8.370 nan 0.000 0.526 39 T N -1.276 113.400 114.554 0.204 0.000 2.874 39 T HA 0.472 4.822 4.350 0.001 0.000 0.321 39 T C -1.017 173.743 174.700 0.099 0.000 1.075 39 T CA -0.810 61.372 62.100 0.137 0.000 0.966 39 T CB 0.072 68.951 68.868 0.019 0.000 1.001 39 T HN 0.059 nan 8.240 nan 0.000 0.476 40 W N 1.940 123.227 121.300 -0.021 0.000 2.706 40 W HA 0.653 5.313 4.660 0.001 0.000 0.346 40 W C 0.240 176.744 176.519 -0.025 0.000 1.071 40 W CA -1.212 56.120 57.345 -0.021 0.000 1.206 40 W CB 1.564 31.018 29.460 -0.010 0.000 1.413 40 W HN 0.419 nan 8.180 nan 0.000 0.542 41 R N 1.682 122.292 120.500 0.183 0.000 2.670 41 R HA 0.611 4.951 4.340 0.001 0.000 0.289 41 R C -0.329 176.046 176.300 0.125 0.000 0.965 41 R CA -1.441 54.717 56.100 0.097 0.000 0.899 41 R CB 1.913 32.217 30.300 0.008 0.000 1.173 41 R HN 0.092 nan 8.270 nan 0.000 0.456 42 R N 1.903 122.457 120.500 0.090 0.000 2.531 42 R HA 0.436 4.777 4.340 0.001 0.000 0.273 42 R C -1.199 175.195 176.300 0.156 0.000 1.070 42 R CA -0.724 55.448 56.100 0.119 0.000 1.112 42 R CB 0.505 30.855 30.300 0.084 0.000 1.049 42 R HN 0.456 nan 8.270 nan 0.000 0.508 43 L N 2.220 123.586 121.223 0.239 0.000 2.641 43 L HA 0.432 4.772 4.340 0.001 0.000 0.261 43 L C -1.726 175.299 176.870 0.258 0.000 0.926 43 L CA -0.259 54.723 54.840 0.236 0.000 0.917 43 L CB 1.539 43.673 42.059 0.125 0.000 1.361 43 L HN 0.775 nan 8.230 nan 0.000 0.417 44 K N 5.001 125.593 120.400 0.319 0.000 2.545 44 K HA 0.646 4.967 4.320 0.001 0.000 0.252 44 K C -2.084 174.723 176.600 0.346 0.000 0.948 44 K CA -0.702 55.740 56.287 0.260 0.000 0.827 44 K CB 1.731 34.317 32.500 0.143 0.000 1.128 44 K HN 0.559 nan 8.250 nan 0.000 0.429 45 L N 5.866 127.254 121.223 0.276 0.000 2.342 45 L HA 0.358 4.698 4.340 0.001 0.000 0.276 45 L C -1.766 175.292 176.870 0.314 0.000 0.997 45 L CA -0.634 54.391 54.840 0.308 0.000 0.838 45 L CB 0.784 42.978 42.059 0.225 0.000 1.224 45 L HN 0.589 nan 8.230 nan 0.000 0.416 46 Y N 5.769 126.212 120.300 0.238 0.000 2.327 46 Y HA 0.598 5.148 4.550 0.001 0.000 0.336 46 Y C -1.056 174.953 175.900 0.182 0.000 1.035 46 Y CA -0.770 57.436 58.100 0.177 0.000 1.165 46 Y CB 0.971 39.544 38.460 0.188 0.000 1.181 46 Y HN 0.573 nan 8.280 nan 0.000 0.494 47 L N 10.156 131.211 121.223 -0.280 0.000 2.387 47 L HA 0.337 4.677 4.340 0.001 0.000 0.259 47 L C -1.695 174.916 176.870 -0.432 0.000 1.050 47 L CA -1.637 53.080 54.840 -0.205 0.000 0.922 47 L CB 1.514 43.578 42.059 0.009 0.000 1.280 47 L HN 0.563 nan 8.230 nan 0.000 0.449 48 P HA -0.155 nan 4.420 nan 0.000 0.222 48 P C 0.654 177.679 177.300 -0.460 0.000 1.147 48 P CA 1.319 64.029 63.100 -0.651 0.000 0.790 48 P CB 0.259 31.703 31.700 -0.427 0.000 0.780 49 H N -2.532 116.506 119.070 -0.054 0.000 2.567 49 H HA 0.100 4.656 4.556 0.001 0.000 0.267 49 H C 0.280 175.631 175.328 0.038 0.000 1.148 49 H CA -0.632 55.424 56.048 0.013 0.000 1.031 49 H CB -0.601 29.188 29.762 0.044 0.000 1.691 49 H HN 0.303 nan 8.280 nan 0.000 0.588 50 H N 3.905 122.980 119.070 0.009 0.000 3.152 50 H HA -0.036 4.521 4.556 0.001 0.000 0.319 50 H C -1.150 174.197 175.328 0.031 0.000 0.994 50 H CA -0.613 55.441 56.048 0.010 0.000 1.370 50 H CB 1.100 30.846 29.762 -0.026 0.000 1.322 50 H HN 0.113 nan 8.280 nan 0.000 0.590 51 P HA 0.051 nan 4.420 nan 0.000 0.236 51 P C -0.091 177.119 177.300 -0.150 0.000 1.177 51 P CA 0.587 63.314 63.100 -0.621 0.000 0.773 51 P CB 0.131 31.562 31.700 -0.450 0.000 0.878 52 A N 0.484 123.286 122.820 -0.030 0.000 2.425 52 A HA 0.190 4.510 4.320 0.001 0.000 0.242 52 A C 1.095 178.700 177.584 0.036 0.000 1.077 52 A CA -0.208 51.852 52.037 0.038 0.000 0.781 52 A CB -0.131 18.964 19.000 0.158 0.000 1.020 52 A HN 0.104 nan 8.150 nan 0.000 0.494 53 L N 1.843 123.032 121.223 -0.058 0.000 2.612 53 L HA 0.053 4.394 4.340 0.001 0.000 0.230 53 L C 0.346 177.210 176.870 -0.009 0.000 1.140 53 L CA -0.192 54.591 54.840 -0.096 0.000 0.896 53 L CB -0.593 41.320 42.059 -0.243 0.000 1.065 53 L HN 0.654 nan 8.230 nan 0.000 0.447 54 H N 0.663 119.761 119.070 0.047 0.000 2.928 54 H HA 0.027 4.584 4.556 0.001 0.000 0.338 54 H C 1.199 176.597 175.328 0.116 0.000 1.047 54 H CA 1.126 57.193 56.048 0.031 0.000 1.435 54 H CB 1.033 30.723 29.762 -0.120 0.000 1.428 54 H HN 0.314 nan 8.280 nan 0.000 0.590 55 G N 3.570 112.482 108.800 0.186 0.000 2.187 55 G HA2 -0.293 3.667 3.960 0.001 0.000 0.261 55 G HA3 -0.293 3.667 3.960 0.001 0.000 0.261 55 G C 0.352 175.272 174.900 0.034 0.000 1.000 55 G CA 0.579 45.740 45.100 0.103 0.000 0.718 55 G HN 0.691 nan 8.290 nan 0.000 0.519 56 F N -0.077 119.880 119.950 0.012 0.000 2.553 56 F HA 0.636 5.164 4.527 0.001 0.000 0.356 56 F C 0.254 176.093 175.800 0.066 0.000 1.142 56 F CA -0.749 57.245 58.000 -0.009 0.000 1.322 56 F CB 0.683 39.603 39.000 -0.133 0.000 1.126 56 F HN 0.185 nan 8.300 nan 0.000 0.599 57 Q N 3.807 123.763 119.800 0.261 0.000 2.309 57 Q HA 0.515 4.855 4.340 0.001 0.000 0.270 57 Q C -1.602 174.581 176.000 0.306 0.000 1.023 57 Q CA -0.929 54.956 55.803 0.137 0.000 0.758 57 Q CB 2.220 31.032 28.738 0.122 0.000 1.247 57 Q HN 0.801 nan 8.270 nan 0.000 0.455 58 L N 3.214 124.618 121.223 0.303 0.000 2.295 58 L HA 0.481 4.821 4.340 0.001 0.000 0.285 58 L C -1.755 175.154 176.870 0.066 0.000 1.035 58 L CA -0.241 54.799 54.840 0.333 0.000 0.806 58 L CB 0.595 42.945 42.059 0.485 0.000 1.214 58 L HN 0.511 nan 8.230 nan 0.000 0.426 59 Y N 4.152 124.656 120.300 0.340 0.000 2.328 59 Y HA 0.577 5.127 4.550 0.001 0.000 0.336 59 Y C -0.284 175.870 175.900 0.423 0.000 0.960 59 Y CA -0.836 57.499 58.100 0.392 0.000 1.134 59 Y CB 1.825 40.478 38.460 0.321 0.000 1.166 59 Y HN 0.230 nan 8.280 nan 0.000 0.464 60 V N 3.936 124.136 119.914 0.476 0.000 2.370 60 V HA 0.225 4.346 4.120 0.001 0.000 0.283 60 V C -0.150 175.953 176.094 0.016 0.000 1.023 60 V CA -1.086 61.354 62.300 0.234 0.000 0.857 60 V CB 1.496 33.401 31.823 0.137 0.000 0.985 60 V HN 0.725 nan 8.190 nan 0.000 0.443 61 Q N 4.131 123.746 119.800 -0.309 0.000 2.300 61 Q HA 0.147 4.487 4.340 0.001 0.000 0.262 61 Q C -0.382 175.459 176.000 -0.265 0.000 1.109 61 Q CA 0.258 55.628 55.803 -0.721 0.000 0.905 61 Q CB 0.394 28.677 28.738 -0.760 0.000 1.280 61 Q HN 0.734 nan 8.270 nan 0.000 0.426 62 E N 2.575 122.668 120.200 -0.179 0.000 2.129 62 E HA 0.138 4.489 4.350 0.001 0.000 0.268 62 E C -0.412 176.148 176.600 -0.068 0.000 0.900 62 E CA -0.377 55.983 56.400 -0.067 0.000 0.755 62 E CB 1.387 31.090 29.700 0.005 0.000 1.117 62 E HN 0.861 nan 8.360 nan 0.000 0.410 63 S N 2.955 118.623 115.700 -0.053 0.000 3.378 63 S HA -0.268 4.203 4.470 0.001 0.000 0.365 63 S C 0.693 175.269 174.600 -0.039 0.000 0.951 63 S CA 0.770 58.947 58.200 -0.038 0.000 1.274 63 S CB -1.487 61.699 63.200 -0.024 0.000 0.915 63 S HN 0.817 nan 8.310 nan 0.000 0.513 64 L N -2.880 118.306 121.223 -0.062 0.000 5.044 64 L HA -0.209 4.132 4.340 0.001 0.000 0.412 64 L C 0.467 177.335 176.870 -0.004 0.000 0.971 64 L CA 2.013 56.835 54.840 -0.029 0.000 1.411 64 L CB -1.170 40.893 42.059 0.006 0.000 1.884 64 L HN 0.814 nan 8.230 nan 0.000 0.631 65 E N -1.543 118.635 120.200 -0.037 0.000 2.392 65 E HA 0.520 4.871 4.350 0.001 0.000 0.269 65 E C -1.366 175.225 176.600 -0.015 0.000 0.924 65 E CA -0.806 55.624 56.400 0.051 0.000 0.784 65 E CB 1.745 31.484 29.700 0.065 0.000 1.292 65 E HN -0.042 nan 8.360 nan 0.000 0.447 66 Y N 0.890 121.252 120.300 0.103 0.000 2.341 66 Y HA 0.266 4.817 4.550 0.001 0.000 0.337 66 Y C 0.423 176.448 175.900 0.208 0.000 1.014 66 Y CA -0.408 57.800 58.100 0.180 0.000 1.111 66 Y CB 1.418 40.007 38.460 0.215 0.000 1.194 66 Y HN 0.159 nan 8.280 nan 0.000 0.462 67 K N 3.695 124.284 120.400 0.315 0.000 2.183 67 K HA 0.465 4.786 4.320 0.001 0.000 0.274 67 K C -1.427 175.301 176.600 0.213 0.000 1.009 67 K CA -0.903 55.506 56.287 0.203 0.000 0.888 67 K CB 0.893 33.466 32.500 0.121 0.000 1.078 67 K HN 0.641 nan 8.250 nan 0.000 0.459 68 L N 5.322 126.549 121.223 0.007 0.000 2.265 68 L HA 0.328 4.668 4.340 0.001 0.000 0.288 68 L C -1.612 175.125 176.870 -0.221 0.000 1.058 68 L CA -0.028 54.681 54.840 -0.218 0.000 0.809 68 L CB 0.219 42.115 42.059 -0.272 0.000 1.179 68 L HN 0.506 nan 8.230 nan 0.000 0.429 69 Y N 3.299 123.543 120.300 -0.093 0.000 2.457 69 Y HA 0.804 5.355 4.550 0.001 0.000 0.333 69 Y C 0.641 176.521 175.900 -0.034 0.000 1.119 69 Y CA -0.529 57.591 58.100 0.032 0.000 1.143 69 Y CB 2.202 40.773 38.460 0.184 0.000 1.230 69 Y HN 0.638 nan 8.280 nan 0.000 0.469 70 T N -0.775 113.813 114.554 0.057 0.000 2.769 70 T HA 0.101 4.452 4.350 0.001 0.000 0.306 70 T C 0.592 175.183 174.700 -0.182 0.000 1.400 70 T CA -0.259 61.612 62.100 -0.381 0.000 1.007 70 T CB 1.167 69.881 68.868 -0.256 0.000 1.392 70 T HN 0.627 nan 8.240 nan 0.000 0.500 71 S N 0.420 115.936 115.700 -0.306 0.000 2.440 71 S HA -0.130 4.340 4.470 0.001 0.000 0.240 71 S C 2.023 176.632 174.600 0.015 0.000 1.014 71 S CA 1.372 59.564 58.200 -0.014 0.000 0.980 71 S CB -0.484 62.693 63.200 -0.037 0.000 0.775 71 S HN 0.800 nan 8.310 nan 0.000 0.499 72 A N 2.099 124.899 122.820 -0.033 0.000 2.021 72 A HA 0.093 4.413 4.320 0.001 0.000 0.216 72 A C 2.182 179.774 177.584 0.013 0.000 1.163 72 A CA 0.934 52.961 52.037 -0.016 0.000 0.676 72 A CB -0.359 18.614 19.000 -0.045 0.000 0.818 72 A HN 0.662 nan 8.150 nan 0.000 0.453 73 N N -1.084 117.641 118.700 0.041 0.000 2.368 73 N HA 0.106 4.847 4.740 0.001 0.000 0.178 73 N C -0.111 175.529 175.510 0.216 0.000 1.021 73 N CA 0.433 53.526 53.050 0.072 0.000 0.875 73 N CB 0.091 38.562 38.487 -0.026 0.000 1.020 73 N HN 0.387 nan 8.380 nan 0.000 0.433 74 L N 1.239 122.649 121.223 0.311 0.000 2.354 74 L HA 0.384 4.724 4.340 0.001 0.000 0.269 74 L C -1.054 175.991 176.870 0.291 0.000 1.005 74 L CA -0.583 54.476 54.840 0.366 0.000 0.819 74 L CB 1.745 44.121 42.059 0.530 0.000 1.311 74 L HN -0.129 nan 8.230 nan 0.000 0.423 75 K N 6.065 126.593 120.400 0.213 0.000 2.413 75 K HA 0.588 4.908 4.320 0.001 0.000 0.257 75 K C -1.407 175.204 176.600 0.020 0.000 0.946 75 K CA -0.594 55.755 56.287 0.104 0.000 0.823 75 K CB 1.755 34.275 32.500 0.035 0.000 1.109 75 K HN 0.507 nan 8.250 nan 0.000 0.427 76 L N 1.145 122.320 121.223 -0.081 0.000 2.334 76 L HA 0.424 4.764 4.340 0.001 0.000 0.270 76 L C 0.195 176.568 176.870 -0.829 0.000 1.018 76 L CA -1.481 53.083 54.840 -0.460 0.000 0.811 76 L CB 0.813 42.835 42.059 -0.061 0.000 1.271 76 L HN 0.307 nan 8.230 nan 0.000 0.443 77 Q N 0.670 119.425 119.800 -1.742 0.000 2.327 77 Q HA 0.078 4.419 4.340 0.001 0.000 0.254 77 Q C 0.242 175.824 176.000 -0.698 0.000 0.952 77 Q CA -0.172 54.883 55.803 -1.246 0.000 0.884 77 Q CB 1.256 29.004 28.738 -1.649 0.000 1.224 77 Q HN 0.496 nan 8.270 nan 0.000 0.422 78 D N 1.062 121.228 120.400 -0.391 0.000 2.221 78 D HA -0.159 4.481 4.640 0.001 0.000 0.204 78 D C 0.744 176.960 176.300 -0.139 0.000 0.982 78 D CA 1.256 55.125 54.000 -0.218 0.000 0.857 78 D CB 0.243 40.956 40.800 -0.145 0.000 0.934 78 D HN 0.613 nan 8.370 nan 0.000 0.475 79 D N -1.509 118.821 120.400 -0.117 0.000 2.349 79 D HA -0.081 4.560 4.640 0.001 0.000 0.214 79 D C 0.316 176.714 176.300 0.164 0.000 1.063 79 D CA -0.349 53.663 54.000 0.019 0.000 0.847 79 D CB -0.250 40.574 40.800 0.041 0.000 0.933 79 D HN 0.041 nan 8.370 nan 0.000 0.513 80 W N 1.684 122.945 121.300 -0.066 0.000 2.170 80 W HA 0.389 5.049 4.660 0.001 0.000 0.336 80 W C 0.691 177.177 176.519 -0.054 0.000 1.283 80 W CA -0.786 56.527 57.345 -0.053 0.000 1.224 80 W CB 0.385 29.805 29.460 -0.065 0.000 1.132 80 W HN -0.138 nan 8.180 nan 0.000 0.571 81 L N 2.418 123.745 121.223 0.173 0.000 2.260 81 L HA 0.370 4.710 4.340 0.001 0.000 0.265 81 L C 1.385 178.293 176.870 0.063 0.000 1.015 81 L CA -1.214 53.673 54.840 0.079 0.000 0.826 81 L CB 0.074 42.164 42.059 0.053 0.000 1.373 81 L HN 0.200 nan 8.230 nan 0.000 0.450 82 L N 0.662 121.915 121.223 0.049 0.000 2.021 82 L HA -0.231 4.109 4.340 0.001 0.000 0.215 82 L C 2.378 179.276 176.870 0.046 0.000 1.074 82 L CA 2.079 56.959 54.840 0.066 0.000 0.760 82 L CB -0.664 41.443 42.059 0.080 0.000 0.889 82 L HN 0.796 nan 8.230 nan 0.000 0.433 83 E N -0.938 119.298 120.200 0.059 0.000 2.097 83 E HA -0.270 4.081 4.350 0.001 0.000 0.196 83 E C 1.783 178.377 176.600 -0.011 0.000 1.000 83 E CA 1.682 58.135 56.400 0.088 0.000 0.804 83 E CB -0.107 29.652 29.700 0.098 0.000 0.740 83 E HN 0.639 nan 8.360 nan 0.000 0.454 84 D N -0.185 120.157 120.400 -0.097 0.000 2.077 84 D HA -0.163 4.477 4.640 0.001 0.000 0.196 84 D C 1.793 177.769 176.300 -0.541 0.000 0.986 84 D CA 0.869 54.670 54.000 -0.331 0.000 0.829 84 D CB -0.486 39.988 40.800 -0.544 0.000 0.983 84 D HN 0.177 nan 8.370 nan 0.000 0.453 85 F N 1.884 121.470 119.950 -0.607 0.000 2.087 85 F HA -0.230 4.297 4.527 0.001 0.000 0.299 85 F C 2.291 177.846 175.800 -0.410 0.000 1.100 85 F CA 1.269 58.950 58.000 -0.531 0.000 1.226 85 F CB -0.540 38.304 39.000 -0.260 0.000 0.983 85 F HN -0.105 nan 8.300 nan 0.000 0.479 86 L N -0.129 120.886 121.223 -0.348 0.000 2.027 86 L HA -0.209 4.131 4.340 0.001 0.000 0.206 86 L C 2.040 178.664 176.870 -0.411 0.000 1.074 86 L CA 1.800 56.345 54.840 -0.491 0.000 0.745 86 L CB -0.872 40.785 42.059 -0.671 0.000 0.898 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 D N -2.740 117.518 120.400 -0.237 0.000 2.347 87 D HA -0.158 4.483 4.640 0.001 0.000 0.215 87 D C 1.893 177.980 176.300 -0.354 0.000 0.976 87 D CA 0.775 54.659 54.000 -0.193 0.000 0.884 87 D CB -0.412 40.334 40.800 -0.089 0.000 0.915 87 D HN 0.337 nan 8.370 nan 0.000 0.526 88 H N -0.316 118.490 119.070 -0.441 0.000 2.512 88 H HA 0.085 4.642 4.556 0.001 0.000 0.279 88 H C 1.720 176.815 175.328 -0.387 0.000 0.999 88 H CA 0.168 55.955 56.048 -0.435 0.000 1.283 88 H CB 0.286 29.618 29.762 -0.717 0.000 1.421 88 H HN 0.103 nan 8.280 nan 0.000 0.554 89 L N 1.643 122.623 121.223 -0.405 0.000 2.013 89 L HA -0.116 4.224 4.340 0.001 0.000 0.212 89 L C -0.715 175.978 176.870 -0.295 0.000 1.073 89 L CA 1.833 56.403 54.840 -0.452 0.000 0.753 89 L CB -1.327 40.400 42.059 -0.554 0.000 0.890 89 L HN 0.156 nan 8.230 nan 0.000 0.432 90 P HA -0.147 nan 4.420 nan 0.000 0.222 90 P C 1.277 178.488 177.300 -0.149 0.000 1.147 90 P CA 1.463 64.437 63.100 -0.210 0.000 0.790 90 P CB 0.044 31.607 31.700 -0.228 0.000 0.780 91 K N -0.823 119.502 120.400 -0.125 0.000 2.242 91 K HA 0.135 4.455 4.320 0.001 0.000 0.200 91 K C 1.872 178.465 176.600 -0.012 0.000 1.050 91 K CA 0.768 57.020 56.287 -0.059 0.000 0.981 91 K CB -0.053 32.423 32.500 -0.040 0.000 0.795 91 K HN 0.239 nan 8.250 nan 0.000 0.477 92 I N -1.570 118.995 120.570 -0.008 0.000 3.645 92 I HA 0.106 4.276 4.170 0.001 0.000 0.300 92 I C 0.521 176.628 176.117 -0.016 0.000 1.260 92 I CA -0.198 61.123 61.300 0.035 0.000 1.365 92 I CB 0.042 38.112 38.000 0.117 0.000 1.077 92 I HN -0.136 nan 8.210 nan 0.000 0.439 93 L N 3.190 124.348 121.223 -0.109 0.000 2.456 93 L HA 0.252 4.593 4.340 0.001 0.000 0.272 93 L C -1.852 174.982 176.870 -0.059 0.000 1.189 93 L CA -1.537 53.202 54.840 -0.168 0.000 0.846 93 L CB -0.063 41.838 42.059 -0.264 0.000 1.111 93 L HN -0.051 nan 8.230 nan 0.000 0.475 94 P HA -0.034 nan 4.420 nan 0.000 0.264 94 P C -0.666 176.643 177.300 0.014 0.000 1.179 94 P CA -0.149 62.984 63.100 0.055 0.000 0.763 94 P CB 0.447 32.229 31.700 0.137 0.000 0.806 95 A N 3.311 126.137 122.820 0.010 0.000 2.520 95 A HA 0.131 4.451 4.320 0.001 0.000 0.245 95 A C 0.659 178.245 177.584 0.004 0.000 1.072 95 A CA -0.167 51.867 52.037 -0.004 0.000 0.761 95 A CB -0.409 18.590 19.000 -0.002 0.000 1.004 95 A HN 0.649 nan 8.150 nan 0.000 0.499 96 Q N 1.701 121.498 119.800 -0.005 0.000 2.354 96 Q HA 0.450 4.791 4.340 0.001 0.000 0.244 96 Q C -0.625 175.378 176.000 0.005 0.000 0.969 96 Q CA -0.408 55.397 55.803 0.003 0.000 0.885 96 Q CB 0.555 29.292 28.738 -0.002 0.000 1.241 96 Q HN 0.469 nan 8.270 nan 0.000 0.461 97 K N 0.915 121.318 120.400 0.006 0.000 2.138 97 K HA 0.524 4.844 4.320 0.001 0.000 0.251 97 K C -0.859 175.742 176.600 0.002 0.000 1.015 97 K CA -0.017 56.272 56.287 0.003 0.000 0.917 97 K CB 1.209 33.710 32.500 0.001 0.000 1.021 97 K HN 0.716 nan 8.250 nan 0.000 0.485 98 A N 2.298 125.118 122.820 -0.000 0.000 2.304 98 A HA 0.471 4.792 4.320 0.001 0.000 0.314 98 A C -2.275 175.307 177.584 -0.003 0.000 1.187 98 A CA -1.667 50.370 52.037 0.000 0.000 0.810 98 A CB 0.044 19.044 19.000 0.001 0.000 1.183 98 A HN 0.519 nan 8.150 nan 0.000 0.487 99 P HA 0.081 nan 4.420 nan 0.000 0.254 99 P C 0.516 177.811 177.300 -0.008 0.000 1.186 99 P CA 0.568 63.664 63.100 -0.007 0.000 0.868 99 P CB 0.229 31.926 31.700 -0.005 0.000 0.856 100 T N 2.041 116.589 114.554 -0.011 0.000 2.701 100 T HA 0.266 4.616 4.350 0.001 0.000 0.303 100 T C -0.032 174.660 174.700 -0.013 0.000 1.030 100 T CA -0.297 61.796 62.100 -0.012 0.000 1.010 100 T CB 0.465 69.325 68.868 -0.014 0.000 1.007 100 T HN 0.080 nan 8.240 nan 0.000 0.532 101 V N 3.009 122.915 119.914 -0.012 0.000 3.040 101 V HA 0.624 4.745 4.120 0.001 0.000 0.312 101 V C -1.881 174.204 176.094 -0.014 0.000 1.115 101 V CA -1.819 60.473 62.300 -0.012 0.000 0.998 101 V CB 2.294 34.111 31.823 -0.009 0.000 1.042 101 V HN 0.985 nan 8.190 nan 0.000 0.433 105 L N 2.616 123.836 121.223 -0.005 0.000 2.418 105 L HA 0.264 4.605 4.340 0.001 0.000 0.274 105 L C 1.112 177.978 176.870 -0.005 0.000 1.135 105 L CA -0.733 54.105 54.840 -0.004 0.000 0.870 105 L CB -0.004 42.054 42.059 -0.001 0.000 1.154 105 L HN 0.677 nan 8.230 nan 0.000 0.462 106 C N 5.039 124.336 119.300 -0.006 0.000 2.939 106 C HA -0.066 4.395 4.460 0.001 0.000 0.377 106 C C 2.001 176.985 174.990 -0.011 0.000 1.266 106 C CA 0.236 59.250 59.018 -0.007 0.000 1.931 106 C CB -0.305 27.431 27.740 -0.007 0.000 2.591 106 C HN 1.097 nan 8.230 nan 0.000 0.733 107 R N -1.320 119.173 120.500 -0.012 0.000 3.928 107 R HA -0.165 4.176 4.340 0.001 0.000 0.417 107 R C 0.369 176.658 176.300 -0.018 0.000 0.647 107 R CA 1.476 57.565 56.100 -0.018 0.000 1.610 107 R CB -1.944 28.340 30.300 -0.026 0.000 2.164 107 R HN 0.870 nan 8.270 nan 0.000 0.406 108 E N -0.203 119.989 120.200 -0.014 0.000 2.240 108 E HA -0.128 4.222 4.350 0.001 0.000 0.194 108 E C 0.671 177.261 176.600 -0.016 0.000 1.385 108 E CA 1.256 57.650 56.400 -0.011 0.000 0.686 108 E CB -1.605 28.091 29.700 -0.006 0.000 1.125 108 E HN 0.595 nan 8.360 nan 0.000 0.359 109 G N 0.842 109.628 108.800 -0.023 0.000 2.680 109 G HA2 0.067 4.028 3.960 0.001 0.000 0.274 109 G HA3 0.067 4.028 3.960 0.001 0.000 0.274 109 G C 0.230 175.121 174.900 -0.015 0.000 1.292 109 G CA 0.071 45.148 45.100 -0.038 0.000 1.007 109 G HN 0.357 nan 8.290 nan 0.000 0.578 110 N N -1.147 117.549 118.700 -0.006 0.000 2.392 110 N HA 0.226 4.966 4.740 0.001 0.000 0.283 110 N C 1.021 176.575 175.510 0.073 0.000 1.003 110 N CA -0.681 52.400 53.050 0.052 0.000 0.892 110 N CB 1.525 40.073 38.487 0.102 0.000 1.193 110 N HN 0.347 nan 8.380 nan 0.000 0.487 111 I N 3.557 124.096 120.570 -0.052 0.000 2.252 111 I HA -0.208 3.962 4.170 0.001 0.000 0.245 111 I C 0.825 176.856 176.117 -0.144 0.000 1.102 111 I CA 1.261 62.471 61.300 -0.150 0.000 1.385 111 I CB -0.000 37.810 38.000 -0.317 0.000 1.064 111 I HN 0.640 nan 8.210 nan 0.000 0.414 112 Y N -0.522 119.838 120.300 0.100 0.000 2.165 112 Y HA -0.360 4.191 4.550 0.001 0.000 0.286 112 Y C 2.465 178.424 175.900 0.099 0.000 1.155 112 Y CA 2.338 60.486 58.100 0.080 0.000 1.164 112 Y CB -1.043 37.453 38.460 0.059 0.000 0.978 112 Y HN 0.275 nan 8.280 nan 0.000 0.513 113 Y N 1.286 121.677 120.300 0.151 0.000 2.165 113 Y HA -0.280 4.270 4.550 0.001 0.000 0.286 113 Y C 1.838 177.783 175.900 0.076 0.000 1.155 113 Y CA 1.752 59.909 58.100 0.096 0.000 1.164 113 Y CB -0.326 38.179 38.460 0.075 0.000 0.978 113 Y HN 0.078 nan 8.280 nan 0.000 0.513 114 D N 0.367 120.936 120.400 0.280 0.000 2.178 114 D HA -0.174 4.467 4.640 0.001 0.000 0.201 114 D C 2.187 178.546 176.300 0.097 0.000 0.980 114 D CA 1.651 55.768 54.000 0.195 0.000 0.842 114 D CB -0.258 40.635 40.800 0.155 0.000 0.948 114 D HN 0.484 nan 8.370 nan 0.000 0.472 115 I N 0.407 121.024 120.570 0.078 0.000 2.142 115 I HA -0.237 3.934 4.170 0.001 0.000 0.240 115 I C 2.353 178.525 176.117 0.091 0.000 1.078 115 I CA 0.737 62.091 61.300 0.090 0.000 1.343 115 I CB -0.282 37.772 38.000 0.089 0.000 1.046 115 I HN -0.024 nan 8.210 nan 0.000 0.405 116 L N 0.740 121.968 121.223 0.008 0.000 2.129 116 L HA -0.245 4.096 4.340 0.001 0.000 0.212 116 L C 2.757 179.590 176.870 -0.061 0.000 1.087 116 L CA 1.274 56.080 54.840 -0.057 0.000 0.757 116 L CB -0.736 41.215 42.059 -0.180 0.000 0.896 116 L HN 0.296 nan 8.230 nan 0.000 0.434 117 A N -0.454 122.298 122.820 -0.112 0.000 2.014 117 A HA -0.043 4.278 4.320 0.001 0.000 0.218 117 A C 2.070 179.701 177.584 0.077 0.000 1.163 117 A CA 1.106 53.104 52.037 -0.066 0.000 0.652 117 A CB -0.247 18.734 19.000 -0.031 0.000 0.808 117 A HN 0.434 nan 8.150 nan 0.000 0.449 118 L N -2.738 118.572 121.223 0.145 0.000 2.664 118 L HA 0.119 4.459 4.340 0.001 0.000 0.233 118 L C 2.058 179.076 176.870 0.247 0.000 1.113 118 L CA 0.093 55.083 54.840 0.249 0.000 0.896 118 L CB -0.272 41.979 42.059 0.321 0.000 1.163 118 L HN 0.488 nan 8.230 nan 0.000 0.497 119 Y N 1.945 122.279 120.300 0.056 0.000 2.097 119 Y HA -0.165 4.386 4.550 0.001 0.000 0.282 119 Y C 1.033 176.924 175.900 -0.014 0.000 1.152 119 Y CA 1.436 59.543 58.100 0.013 0.000 1.136 119 Y CB 0.208 38.652 38.460 -0.027 0.000 0.975 119 Y HN -0.034 nan 8.280 nan 0.000 0.498 120 K N 0.845 121.317 120.400 0.120 0.000 2.227 120 K HA 0.388 4.708 4.320 0.001 0.000 0.280 120 K C -0.817 175.710 176.600 -0.121 0.000 1.041 120 K CA -0.171 56.111 56.287 -0.008 0.000 0.905 120 K CB 1.451 33.989 32.500 0.063 0.000 1.068 120 K HN 0.067 nan 8.250 nan 0.000 0.470 121 S N 2.070 117.611 115.700 -0.264 0.000 2.578 121 S HA 0.175 4.646 4.470 0.001 0.000 0.285 121 S C -0.649 173.722 174.600 -0.380 0.000 1.126 121 S CA -0.848 57.126 58.200 -0.377 0.000 0.878 121 S CB 0.669 63.416 63.200 -0.754 0.000 1.091 121 S HN 0.618 nan 8.310 nan 0.000 0.450 122 N N 2.291 120.846 118.700 -0.242 0.000 2.467 122 N HA 0.133 4.874 4.740 0.001 0.000 0.184 122 N C 0.830 176.252 175.510 -0.146 0.000 1.106 122 N CA 0.452 53.407 53.050 -0.158 0.000 0.892 122 N CB 0.136 38.577 38.487 -0.077 0.000 0.969 122 N HN 0.717 nan 8.380 nan 0.000 0.454 123 E N -0.574 119.492 120.200 -0.223 0.000 2.472 123 E HA 0.056 4.406 4.350 0.001 0.000 0.196 123 E C -0.667 175.971 176.600 0.064 0.000 1.033 123 E CA 0.125 56.513 56.400 -0.020 0.000 0.886 123 E CB 0.276 30.053 29.700 0.129 0.000 0.944 123 E HN 0.440 nan 8.360 nan 0.000 0.492 124 Y N -3.558 116.711 120.300 -0.052 0.000 2.583 124 Y HA 0.367 4.917 4.550 0.001 0.000 0.330 124 Y C -1.156 174.630 175.900 -0.189 0.000 1.185 124 Y CA -1.779 56.206 58.100 -0.191 0.000 1.107 124 Y CB 0.272 38.507 38.460 -0.376 0.000 1.344 124 Y HN -0.274 nan 8.280 nan 0.000 0.463 125 C N 3.305 122.585 119.300 -0.033 0.000 2.388 125 C HA 0.732 5.192 4.460 0.001 0.000 0.362 125 C C -0.378 174.540 174.990 -0.119 0.000 1.266 125 C CA -0.411 58.537 59.018 -0.117 0.000 2.028 125 C CB 0.386 28.049 27.740 -0.128 0.000 2.440 125 C HN 0.745 nan 8.230 nan 0.000 0.547 126 L N 5.250 126.307 121.223 -0.275 0.000 2.319 126 L HA 0.515 4.855 4.340 0.001 0.000 0.281 126 L C -0.587 176.052 176.870 -0.386 0.000 1.005 126 L CA 0.250 54.819 54.840 -0.452 0.000 0.828 126 L CB 1.081 42.833 42.059 -0.512 0.000 1.227 126 L HN 0.737 nan 8.230 nan 0.000 0.415 127 Q N 4.087 123.728 119.800 -0.265 0.000 2.282 127 Q HA 0.702 5.042 4.340 0.001 0.000 0.260 127 Q C -1.171 174.793 176.000 -0.060 0.000 0.964 127 Q CA -0.903 54.832 55.803 -0.113 0.000 0.880 127 Q CB 2.778 31.467 28.738 -0.081 0.000 1.286 127 Q HN 0.539 nan 8.270 nan 0.000 0.445 128 V N 1.745 121.676 119.914 0.030 0.000 2.384 128 V HA 0.187 4.307 4.120 0.001 0.000 0.287 128 V C -0.363 175.751 176.094 0.033 0.000 1.020 128 V CA -0.826 61.498 62.300 0.041 0.000 0.850 128 V CB 1.562 33.436 31.823 0.086 0.000 0.987 128 V HN 0.743 nan 8.190 nan 0.000 0.436 129 D N 2.902 123.318 120.400 0.026 0.000 2.357 129 D HA 0.143 4.784 4.640 0.001 0.000 0.242 129 D C 0.295 176.612 176.300 0.028 0.000 1.153 129 D CA -0.155 53.859 54.000 0.024 0.000 0.918 129 D CB 1.053 41.867 40.800 0.024 0.000 1.181 129 D HN 0.766 nan 8.370 nan 0.000 0.435 130 E N 1.648 121.860 120.200 0.020 0.000 2.415 130 E HA 0.244 4.594 4.350 0.001 0.000 0.262 130 E C 0.282 176.894 176.600 0.020 0.000 1.038 130 E CA 0.550 56.959 56.400 0.016 0.000 0.921 130 E CB 0.274 29.979 29.700 0.009 0.000 0.950 130 E HN 0.594 nan 8.360 nan 0.000 0.438 131 A N 2.884 125.713 122.820 0.015 0.000 3.396 131 A HA -0.299 4.021 4.320 0.001 0.000 0.267 131 A C 1.231 178.842 177.584 0.046 0.000 1.139 131 A CA 0.836 52.884 52.037 0.018 0.000 1.115 131 A CB -2.711 16.301 19.000 0.020 0.000 1.133 131 A HN 1.746 nan 8.150 nan 0.000 0.920 132 C N -0.417 118.919 119.300 0.059 0.000 3.899 132 C HA -0.132 4.328 4.460 0.001 0.000 0.297 132 C C 1.689 176.749 174.990 0.118 0.000 1.371 132 C CA 1.419 60.500 59.018 0.104 0.000 2.088 132 C CB -2.757 25.087 27.740 0.174 0.000 1.346 132 C HN 2.003 nan 8.230 nan 0.000 0.658 133 S N 0.077 115.822 115.700 0.075 0.000 2.524 133 S HA 0.314 4.784 4.470 0.001 0.000 0.216 133 S C 0.309 174.941 174.600 0.053 0.000 0.987 133 S CA 0.870 59.109 58.200 0.066 0.000 0.909 133 S CB 0.308 63.536 63.200 0.048 0.000 0.781 133 S HN 1.151 nan 8.310 nan 0.000 0.521 134 M N 1.251 120.880 119.600 0.048 0.000 2.562 134 M HA 0.509 4.990 4.480 0.001 0.000 0.281 134 M C -2.356 173.960 176.300 0.027 0.000 1.195 134 M CA -0.852 54.471 55.300 0.038 0.000 0.888 134 M CB 2.010 34.633 32.600 0.037 0.000 1.731 134 M HN 0.268 nan 8.290 nan 0.000 0.493 135 I N 0.378 120.958 120.570 0.017 0.000 3.002 135 I HA 0.787 4.957 4.170 0.001 0.000 0.310 135 I C -1.062 175.037 176.117 -0.029 0.000 1.087 135 I CA -0.909 60.372 61.300 -0.032 0.000 1.017 135 I CB 2.394 40.346 38.000 -0.079 0.000 1.226 135 I HN 0.890 nan 8.210 nan 0.000 0.443 136 R N 2.974 123.405 120.500 -0.116 0.000 2.510 136 R HA 0.482 4.823 4.340 0.001 0.000 0.294 136 R C -2.122 174.074 176.300 -0.173 0.000 1.056 136 R CA -0.493 55.583 56.100 -0.039 0.000 0.918 136 R CB 1.359 31.670 30.300 0.019 0.000 1.187 136 R HN 0.635 nan 8.270 nan 0.000 0.437 137 F N 2.239 122.153 119.950 -0.061 0.000 2.399 137 F HA 0.438 4.965 4.527 0.001 0.000 0.342 137 F C 0.690 176.438 175.800 -0.086 0.000 1.106 137 F CA 0.509 58.398 58.000 -0.187 0.000 1.196 137 F CB 1.767 40.609 39.000 -0.263 0.000 1.163 137 F HN 0.619 nan 8.300 nan 0.000 0.547 138 S N -0.254 115.383 115.700 -0.105 0.000 2.661 138 S HA 0.376 4.847 4.470 0.001 0.000 0.268 138 S C -0.845 173.737 174.600 -0.029 0.000 1.162 138 S CA -1.205 57.036 58.200 0.069 0.000 0.817 138 S CB 1.650 64.918 63.200 0.112 0.000 1.141 138 S HN 0.552 nan 8.310 nan 0.000 0.477 139 E N -0.325 119.970 120.200 0.158 0.000 2.328 139 E HA -0.180 4.171 4.350 0.001 0.000 0.233 139 E C -0.975 175.738 176.600 0.189 0.000 1.219 139 E CA 0.644 57.135 56.400 0.152 0.000 0.717 139 E CB -1.984 27.750 29.700 0.057 0.000 1.210 139 E HN 0.540 nan 8.360 nan 0.000 0.381 140 F N 0.530 120.671 119.950 0.319 0.000 2.607 140 F HA -0.022 4.505 4.527 0.001 0.000 0.374 140 F C 1.865 177.845 175.800 0.299 0.000 1.104 140 F CA 0.589 58.803 58.000 0.356 0.000 1.296 140 F CB 0.383 39.621 39.000 0.398 0.000 1.085 140 F HN -0.280 nan 8.300 nan 0.000 0.584 141 T N 3.966 118.770 114.554 0.416 0.000 2.908 141 T HA 0.003 4.354 4.350 0.001 0.000 0.301 141 T C 0.260 175.105 174.700 0.242 0.000 1.019 141 T CA 0.451 62.707 62.100 0.259 0.000 1.152 141 T CB 0.046 69.032 68.868 0.196 0.000 0.966 141 T HN 0.686 nan 8.240 nan 0.000 0.540 142 D N 1.024 121.450 120.400 0.044 0.000 2.946 142 D HA -0.170 4.470 4.640 0.001 0.000 0.202 142 D C -0.068 175.850 176.300 -0.637 0.000 1.068 142 D CA 1.368 55.204 54.000 -0.274 0.000 1.011 142 D CB -1.220 39.369 40.800 -0.351 0.000 1.105 142 D HN 0.634 nan 8.370 nan 0.000 0.425 143 F N -0.613 119.444 119.950 0.179 0.000 2.538 143 F HA 0.262 4.790 4.527 0.001 0.000 0.390 143 F C 1.058 177.044 175.800 0.310 0.000 1.448 143 F CA -0.546 57.591 58.000 0.228 0.000 1.115 143 F CB 0.545 39.639 39.000 0.157 0.000 1.268 143 F HN -0.306 nan 8.300 nan 0.000 0.515 144 E N 0.021 120.405 120.200 0.307 0.000 2.333 144 E HA -0.194 4.156 4.350 0.001 0.000 0.200 144 E C 1.794 178.544 176.600 0.249 0.000 1.010 144 E CA 1.012 57.570 56.400 0.262 0.000 0.841 144 E CB -0.061 29.722 29.700 0.140 0.000 0.757 144 E HN 0.323 nan 8.360 nan 0.000 0.508 145 Q N -0.544 119.381 119.800 0.207 0.000 2.389 145 Q HA 0.049 4.390 4.340 0.001 0.000 0.204 145 Q C 0.126 176.209 176.000 0.138 0.000 0.944 145 Q CA 0.644 56.497 55.803 0.082 0.000 0.908 145 Q CB -0.002 28.686 28.738 -0.083 0.000 1.002 145 Q HN 0.492 nan 8.270 nan 0.000 0.493 146 H N -0.348 118.934 119.070 0.353 0.000 2.508 146 H HA 0.371 4.927 4.556 0.001 0.000 0.358 146 H C -0.595 175.141 175.328 0.679 0.000 1.212 146 H CA -0.293 55.986 56.048 0.385 0.000 1.356 146 H CB 0.637 30.491 29.762 0.153 0.000 1.525 146 H HN 0.006 nan 8.280 nan 0.000 0.578 147 Y N -0.577 120.055 120.300 0.553 0.000 2.677 147 Y HA 0.522 5.072 4.550 0.001 0.000 0.334 147 Y C -2.294 173.736 175.900 0.216 0.000 1.196 147 Y CA -1.456 56.924 58.100 0.466 0.000 1.059 147 Y CB 1.046 39.658 38.460 0.254 0.000 1.315 147 Y HN 0.553 nan 8.280 nan 0.000 0.455 148 L N 1.628 122.951 121.223 0.168 0.000 2.493 148 L HA 0.617 4.957 4.340 0.001 0.000 0.265 148 L C -1.705 175.227 176.870 0.102 0.000 0.954 148 L CA -0.570 54.157 54.840 -0.187 0.000 0.844 148 L CB 2.471 44.012 42.059 -0.863 0.000 1.302 148 L HN 0.837 nan 8.230 nan 0.000 0.405 149 E N 5.807 126.066 120.200 0.099 0.000 2.199 149 E HA 0.648 4.998 4.350 0.001 0.000 0.265 149 E C -1.435 175.207 176.600 0.070 0.000 0.882 149 E CA -0.675 55.798 56.400 0.121 0.000 0.759 149 E CB 2.419 32.210 29.700 0.152 0.000 1.148 149 E HN 0.513 nan 8.360 nan 0.000 0.412 150 L N 1.928 123.194 121.223 0.071 0.000 2.370 150 L HA 0.497 4.837 4.340 0.001 0.000 0.266 150 L C 0.021 176.916 176.870 0.041 0.000 1.002 150 L CA -1.085 53.783 54.840 0.046 0.000 0.818 150 L CB 1.883 43.971 42.059 0.048 0.000 1.325 150 L HN 0.255 nan 8.230 nan 0.000 0.418 151 K N 1.863 122.281 120.400 0.029 0.000 2.237 151 K HA 0.456 4.776 4.320 0.001 0.000 0.270 151 K C -0.833 175.777 176.600 0.017 0.000 1.015 151 K CA -0.476 55.827 56.287 0.027 0.000 0.949 151 K CB 1.030 33.545 32.500 0.024 0.000 0.976 151 K HN 0.292 nan 8.250 nan 0.000 0.472 152 I N 4.623 125.205 120.570 0.021 0.000 2.433 152 I HA 0.190 4.360 4.170 0.001 0.000 0.292 152 I C -1.583 174.545 176.117 0.019 0.000 1.001 152 I CA -2.374 58.927 61.300 0.003 0.000 1.119 152 I CB 1.406 39.415 38.000 0.015 0.000 1.289 152 I HN 0.534 nan 8.210 nan 0.000 0.438 153 P HA 0.132 nan 4.420 nan 0.000 0.267 153 P C 0.950 178.230 177.300 -0.034 0.000 1.289 153 P CA 0.128 63.191 63.100 -0.062 0.000 0.866 153 P CB 0.572 32.222 31.700 -0.083 0.000 1.309 154 S N 1.984 117.679 115.700 -0.009 0.000 2.390 154 S HA -0.218 4.253 4.470 0.001 0.000 0.234 154 S C 1.398 175.992 174.600 -0.010 0.000 1.063 154 S CA 1.470 59.667 58.200 -0.005 0.000 1.108 154 S CB -1.230 61.972 63.200 0.004 0.000 0.975 154 S HN 0.225 nan 8.310 nan 0.000 0.442 155 L N -0.572 120.646 121.223 -0.008 0.000 4.351 155 L HA -0.136 4.205 4.340 0.001 0.000 0.410 155 L C -0.328 176.538 176.870 -0.007 0.000 1.150 155 L CA -0.294 54.542 54.840 -0.006 0.000 0.961 155 L CB -1.516 40.536 42.059 -0.012 0.000 2.130 155 L HN 0.336 nan 8.230 nan 0.000 0.787 156 L N 1.109 122.331 121.223 -0.002 0.000 2.367 156 L HA 0.176 4.517 4.340 0.001 0.000 0.275 156 L C 0.503 177.373 176.870 0.000 0.000 1.129 156 L CA -0.410 54.429 54.840 -0.002 0.000 0.839 156 L CB 1.024 43.086 42.059 0.005 0.000 1.133 156 L HN 0.081 nan 8.230 nan 0.000 0.453 157 L N 5.272 126.487 121.223 -0.013 0.000 2.477 157 L HA 0.142 4.482 4.340 0.001 0.000 0.272 157 L C -0.048 176.834 176.870 0.021 0.000 1.157 157 L CA 0.805 55.633 54.840 -0.020 0.000 0.889 157 L CB 0.069 42.088 42.059 -0.067 0.000 1.158 157 L HN 0.476 nan 8.230 nan 0.000 0.473 158 L N 2.128 123.380 121.223 0.049 0.000 2.718 158 L HA 0.395 4.735 4.340 0.001 0.000 0.166 158 L C 0.470 177.432 176.870 0.152 0.000 1.893 158 L CA -0.888 54.004 54.840 0.087 0.000 2.845 158 L CB -0.121 41.988 42.059 0.083 0.000 2.993 158 L HN 0.544 nan 8.230 nan 0.000 0.684 159 D N -0.886 119.624 120.400 0.183 0.000 2.363 159 D HA 0.246 4.887 4.640 0.001 0.000 0.240 159 D C -0.804 175.684 176.300 0.313 0.000 1.236 159 D CA 0.411 54.565 54.000 0.257 0.000 0.927 159 D CB 0.469 41.434 40.800 0.275 0.000 1.150 159 D HN 0.563 nan 8.370 nan 0.000 0.458 160 H N -3.438 115.638 119.070 0.009 0.000 2.951 160 H HA 0.372 4.929 4.556 0.001 0.000 0.292 160 H C -0.579 174.400 175.328 -0.582 0.000 1.412 160 H CA -0.567 55.264 56.048 -0.361 0.000 1.206 160 H CB -0.064 29.630 29.762 -0.114 0.000 1.862 160 H HN 0.232 nan 8.280 nan 0.000 0.502 161 S N 1.178 116.340 115.700 -0.898 0.000 2.401 161 S HA 0.499 4.969 4.470 0.001 0.000 0.249 161 S C -0.174 174.346 174.600 -0.133 0.000 1.237 161 S CA -0.344 57.596 58.200 -0.433 0.000 1.000 161 S CB 0.047 63.168 63.200 -0.131 0.000 1.013 161 S HN 0.907 nan 8.310 nan 0.000 0.494 162 L N -1.171 120.148 121.223 0.160 0.000 0.616 162 L HA -0.073 4.268 4.340 0.001 0.000 0.357 162 L C -2.874 174.036 176.870 0.067 0.000 1.004 162 L CA -0.817 54.133 54.840 0.184 0.000 1.223 162 L CB -1.383 40.805 42.059 0.216 0.000 0.132 162 L HN 0.451 nan 8.230 nan 0.000 0.117 163 P HA -0.036 nan 4.420 nan 0.000 0.263 163 P C 0.376 177.702 177.300 0.043 0.000 1.175 163 P CA 0.153 63.272 63.100 0.030 0.000 0.761 163 P CB 0.439 32.114 31.700 -0.043 0.000 0.794 164 D N 1.482 121.900 120.400 0.029 0.000 2.309 164 D HA -0.118 4.523 4.640 0.001 0.000 0.212 164 D C 1.387 177.737 176.300 0.083 0.000 0.968 164 D CA 1.051 55.087 54.000 0.061 0.000 0.882 164 D CB -0.229 40.595 40.800 0.040 0.000 0.918 164 D HN 0.458 nan 8.370 nan 0.000 0.503 165 C N -0.581 118.756 119.300 0.062 0.000 2.522 165 C HA 0.187 4.647 4.460 0.001 0.000 0.271 165 C C 1.154 176.179 174.990 0.059 0.000 1.425 165 C CA -0.758 58.292 59.018 0.055 0.000 1.751 165 C CB -1.112 26.651 27.740 0.038 0.000 1.775 165 C HN -0.173 nan 8.230 nan 0.000 0.557 166 V N 3.299 123.263 119.914 0.084 0.000 2.555 166 V HA 0.227 4.347 4.120 0.001 0.000 0.286 166 V C 0.940 177.068 176.094 0.057 0.000 1.044 166 V CA 0.737 63.094 62.300 0.094 0.000 1.026 166 V CB 1.101 33.014 31.823 0.150 0.000 0.981 166 V HN 0.628 nan 8.190 nan 0.000 0.480 167 S N 4.472 120.174 115.700 0.003 0.000 2.994 167 S HA 0.092 4.562 4.470 0.001 0.000 0.247 167 S C 1.082 175.655 174.600 -0.046 0.000 1.323 167 S CA -0.418 57.770 58.200 -0.020 0.000 1.246 167 S CB -0.219 62.959 63.200 -0.037 0.000 0.994 167 S HN 0.648 nan 8.310 nan 0.000 0.484 168 L N 2.654 123.846 121.223 -0.051 0.000 2.013 168 L HA 0.010 4.351 4.340 0.001 0.000 0.212 168 L C 2.223 179.031 176.870 -0.103 0.000 1.073 168 L CA 2.312 57.093 54.840 -0.098 0.000 0.753 168 L CB -1.378 40.558 42.059 -0.206 0.000 0.890 168 L HN 0.466 nan 8.230 nan 0.000 0.432 169 G N -1.035 107.703 108.800 -0.102 0.000 2.545 169 G HA2 -0.405 3.556 3.960 0.001 0.000 0.217 169 G HA3 -0.405 3.556 3.960 0.001 0.000 0.217 169 G C 1.464 176.333 174.900 -0.053 0.000 1.218 169 G CA 0.925 45.981 45.100 -0.073 0.000 0.787 169 G HN 0.591 nan 8.290 nan 0.000 0.571 170 E N -0.101 120.073 120.200 -0.044 0.000 2.070 170 E HA -0.205 4.145 4.350 0.001 0.000 0.197 170 E C 2.629 179.199 176.600 -0.050 0.000 1.004 170 E CA 1.427 57.802 56.400 -0.041 0.000 0.805 170 E CB -0.216 29.461 29.700 -0.039 0.000 0.744 170 E HN 0.541 nan 8.360 nan 0.000 0.451 171 M N 0.170 119.733 119.600 -0.061 0.000 2.080 171 M HA -0.194 4.287 4.480 0.001 0.000 0.260 171 M C 2.474 178.740 176.300 -0.056 0.000 1.068 171 M CA 1.358 56.618 55.300 -0.067 0.000 1.109 171 M CB -0.399 32.152 32.600 -0.083 0.000 1.342 171 M HN 0.200 nan 8.290 nan 0.000 0.405 172 L N -0.016 121.175 121.223 -0.054 0.000 1.970 172 L HA -0.222 4.118 4.340 0.001 0.000 0.212 172 L C 2.833 179.680 176.870 -0.039 0.000 1.071 172 L CA 2.041 56.853 54.840 -0.047 0.000 0.751 172 L CB -1.345 40.682 42.059 -0.052 0.000 0.889 172 L HN 0.449 nan 8.230 nan 0.000 0.432 173 T N -0.664 113.869 114.554 -0.036 0.000 2.653 173 T HA -0.298 4.053 4.350 0.001 0.000 0.268 173 T C 1.683 176.367 174.700 -0.027 0.000 1.035 173 T CA 1.936 64.020 62.100 -0.028 0.000 1.154 173 T CB -0.431 68.422 68.868 -0.024 0.000 0.862 173 T HN 0.288 nan 8.240 nan 0.000 0.441 174 K N 1.566 121.947 120.400 -0.031 0.000 2.116 174 K HA 0.142 4.463 4.320 0.001 0.000 0.203 174 K C 1.950 178.531 176.600 -0.031 0.000 1.052 174 K CA 1.429 57.698 56.287 -0.030 0.000 0.952 174 K CB -0.168 32.312 32.500 -0.034 0.000 0.729 174 K HN 0.318 nan 8.250 nan 0.000 0.446 175 S N -0.499 115.180 115.700 -0.036 0.000 2.540 175 S HA 0.420 4.890 4.470 0.001 0.000 0.222 175 S C -0.083 174.498 174.600 -0.031 0.000 1.008 175 S CA -0.167 58.012 58.200 -0.036 0.000 0.939 175 S CB 1.056 64.229 63.200 -0.046 0.000 0.865 175 S HN 0.422 nan 8.310 nan 0.000 0.499 176 A N 1.058 123.860 122.820 -0.030 0.000 2.323 176 A HA 0.729 5.049 4.320 0.001 0.000 0.305 176 A C 1.066 178.638 177.584 -0.021 0.000 1.275 176 A CA -0.440 51.581 52.037 -0.027 0.000 0.804 176 A CB 0.729 19.709 19.000 -0.033 0.000 1.152 176 A HN 0.247 nan 8.150 nan 0.000 0.487 177 G N 2.426 111.217 108.800 -0.015 0.000 2.404 177 G HA2 0.088 4.048 3.960 0.001 0.000 0.213 177 G HA3 0.088 4.048 3.960 0.001 0.000 0.213 177 G C 0.574 175.469 174.900 -0.008 0.000 1.189 177 G CA 0.938 46.032 45.100 -0.011 0.000 0.796 177 G HN 0.841 nan 8.290 nan 0.000 0.532 178 N N -1.308 117.390 118.700 -0.003 0.000 2.619 178 N HA 0.416 5.157 4.740 0.001 0.000 0.294 178 N C 0.701 176.215 175.510 0.007 0.000 1.279 178 N CA -0.854 52.199 53.050 0.005 0.000 0.867 178 N CB 0.996 39.494 38.487 0.018 0.000 1.329 178 N HN -0.060 nan 8.380 nan 0.000 0.557 179 L N -0.273 120.964 121.223 0.023 0.000 2.042 179 L HA -0.051 4.289 4.340 0.001 0.000 0.210 179 L C 2.060 178.945 176.870 0.024 0.000 1.076 179 L CA 1.916 56.779 54.840 0.039 0.000 0.749 179 L CB -0.939 41.169 42.059 0.081 0.000 0.893 179 L HN 0.899 nan 8.230 nan 0.000 0.432 180 E N -0.698 119.528 120.200 0.043 0.000 2.110 180 E HA -0.255 4.095 4.350 0.001 0.000 0.193 180 E C 2.009 178.602 176.600 -0.011 0.000 0.988 180 E CA 1.427 57.845 56.400 0.030 0.000 0.804 180 E CB -0.116 29.622 29.700 0.065 0.000 0.745 180 E HN 0.655 nan 8.360 nan 0.000 0.458 181 E N -0.066 120.130 120.200 -0.007 0.000 2.110 181 E HA -0.192 4.158 4.350 0.001 0.000 0.193 181 E C 2.003 178.578 176.600 -0.043 0.000 0.988 181 E CA 0.768 57.157 56.400 -0.018 0.000 0.804 181 E CB -0.098 29.595 29.700 -0.011 0.000 0.745 181 E HN 0.371 nan 8.360 nan 0.000 0.458 182 A N 1.415 124.201 122.820 -0.057 0.000 1.858 182 A HA -0.199 4.122 4.320 0.001 0.000 0.216 182 A C 2.183 179.681 177.584 -0.143 0.000 1.190 182 A CA 1.273 53.260 52.037 -0.084 0.000 0.617 182 A CB -0.734 18.217 19.000 -0.083 0.000 0.827 182 A HN 0.263 nan 8.150 nan 0.000 0.443 183 L N 0.595 121.666 121.223 -0.253 0.000 2.013 183 L HA -0.231 4.110 4.340 0.001 0.000 0.212 183 L C 1.811 178.586 176.870 -0.159 0.000 1.073 183 L CA 2.544 57.129 54.840 -0.424 0.000 0.753 183 L CB -0.830 40.883 42.059 -0.576 0.000 0.890 183 L HN 0.391 nan 8.230 nan 0.000 0.432 184 N N -0.554 118.094 118.700 -0.087 0.000 2.171 184 N HA -0.131 4.609 4.740 0.001 0.000 0.184 184 N C 1.838 177.325 175.510 -0.037 0.000 1.021 184 N CA 1.391 54.421 53.050 -0.033 0.000 0.854 184 N CB -0.534 37.947 38.487 -0.011 0.000 0.994 184 N HN 0.338 nan 8.380 nan 0.000 0.426 185 L N 0.647 121.847 121.223 -0.038 0.000 2.043 185 L HA -0.118 4.222 4.340 0.001 0.000 0.212 185 L C 2.002 178.839 176.870 -0.055 0.000 1.075 185 L CA 1.473 56.287 54.840 -0.044 0.000 0.752 185 L CB -1.020 41.016 42.059 -0.037 0.000 0.891 185 L HN 0.033 nan 8.230 nan 0.000 0.432 186 F N 0.388 120.216 119.950 -0.203 0.000 2.113 186 F HA -0.154 4.374 4.527 0.001 0.000 0.297 186 F C 2.580 178.177 175.800 -0.339 0.000 1.103 186 F CA 1.684 59.522 58.000 -0.271 0.000 1.248 186 F CB -0.219 38.591 39.000 -0.317 0.000 0.999 186 F HN 0.013 nan 8.300 nan 0.000 0.475 187 R N 0.055 120.448 120.500 -0.177 0.000 2.148 187 R HA -0.166 4.175 4.340 0.001 0.000 0.227 187 R C 2.118 178.257 176.300 -0.268 0.000 1.103 187 R CA 1.335 57.274 56.100 -0.268 0.000 0.983 187 R CB -0.355 29.927 30.300 -0.029 0.000 0.874 187 R HN 0.129 nan 8.270 nan 0.000 0.451 188 K N 1.607 121.899 120.400 -0.179 0.000 2.001 188 K HA -0.148 4.172 4.320 0.001 0.000 0.214 188 K C 1.728 178.215 176.600 -0.188 0.000 1.050 188 K CA 1.672 57.878 56.287 -0.135 0.000 0.934 188 K CB -0.541 31.907 32.500 -0.087 0.000 0.718 188 K HN 0.116 nan 8.250 nan 0.000 0.443 189 L N 0.477 121.548 121.223 -0.254 0.000 2.042 189 L HA -0.181 4.159 4.340 0.001 0.000 0.210 189 L C 2.535 179.162 176.870 -0.404 0.000 1.076 189 L CA 1.218 55.931 54.840 -0.211 0.000 0.749 189 L CB -0.579 41.335 42.059 -0.241 0.000 0.893 189 L HN 0.200 nan 8.230 nan 0.000 0.432 190 L N -0.516 120.280 121.223 -0.711 0.000 2.013 190 L HA -0.237 4.103 4.340 0.001 0.000 0.212 190 L C 2.877 179.349 176.870 -0.664 0.000 1.073 190 L CA 1.258 55.473 54.840 -1.041 0.000 0.753 190 L CB -0.508 40.634 42.059 -1.527 0.000 0.890 190 L HN 0.320 nan 8.230 nan 0.000 0.432 191 E N -0.002 120.003 120.200 -0.325 0.000 2.051 191 E HA -0.212 4.139 4.350 0.001 0.000 0.192 191 E C 1.817 178.417 176.600 -0.000 0.000 0.991 191 E CA 1.223 57.612 56.400 -0.018 0.000 0.799 191 E CB -0.333 29.376 29.700 0.016 0.000 0.748 191 E HN 0.447 nan 8.360 nan 0.000 0.449 192 D N 0.138 120.512 120.400 -0.044 0.000 2.228 192 D HA -0.147 4.494 4.640 0.001 0.000 0.203 192 D C 1.508 177.743 176.300 -0.109 0.000 0.988 192 D CA 0.597 54.600 54.000 0.004 0.000 0.864 192 D CB 0.015 40.909 40.800 0.156 0.000 0.928 192 D HN 0.071 nan 8.370 nan 0.000 0.469 193 L N 0.383 121.493 121.223 -0.188 0.000 2.592 193 L HA 0.115 4.456 4.340 0.001 0.000 0.227 193 L C 2.074 179.014 176.870 0.117 0.000 1.127 193 L CA 0.467 55.180 54.840 -0.210 0.000 0.884 193 L CB -0.295 41.601 42.059 -0.272 0.000 1.065 193 L HN 0.049 nan 8.230 nan 0.000 0.457 194 R N -0.277 120.352 120.500 0.215 0.000 2.091 194 R HA -0.096 4.244 4.340 0.001 0.000 0.238 194 R C -0.775 175.635 176.300 0.184 0.000 1.136 194 R CA 1.181 57.482 56.100 0.335 0.000 0.959 194 R CB -2.229 28.260 30.300 0.316 0.000 0.856 194 R HN 0.235 nan 8.270 nan 0.000 0.437 195 P HA -0.141 nan 4.420 nan 0.000 0.216 195 P C 1.155 178.444 177.300 -0.019 0.000 1.153 195 P CA 0.902 64.025 63.100 0.037 0.000 0.848 195 P CB -0.173 31.541 31.700 0.024 0.000 0.787 196 F N -0.661 119.155 119.950 -0.224 0.000 2.095 196 F HA -0.246 4.281 4.527 0.001 0.000 0.298 196 F C 2.115 177.710 175.800 -0.342 0.000 1.104 196 F CA 1.653 59.416 58.000 -0.396 0.000 1.232 196 F CB -1.089 37.577 39.000 -0.556 0.000 0.987 196 F HN -0.121 nan 8.300 nan 0.000 0.475 197 Y N 0.280 120.544 120.300 -0.059 0.000 2.220 197 Y HA -0.181 4.370 4.550 0.001 0.000 0.291 197 Y C 2.448 178.320 175.900 -0.047 0.000 1.129 197 Y CA 0.928 59.001 58.100 -0.045 0.000 1.161 197 Y CB -0.472 38.120 38.460 0.219 0.000 0.997 197 Y HN 0.011 nan 8.280 nan 0.000 0.522 198 D N -0.102 120.372 120.400 0.124 0.000 2.123 198 D HA -0.196 4.445 4.640 0.001 0.000 0.196 198 D C 1.703 177.999 176.300 -0.007 0.000 0.992 198 D CA 1.030 55.063 54.000 0.056 0.000 0.833 198 D CB -0.398 40.430 40.800 0.046 0.000 0.954 198 D HN 0.299 nan 8.370 nan 0.000 0.455 199 N N -0.119 118.516 118.700 -0.109 0.000 2.120 199 N HA -0.118 4.622 4.740 0.001 0.000 0.188 199 N C 1.619 177.055 175.510 -0.122 0.000 1.024 199 N CA 0.590 53.545 53.050 -0.157 0.000 0.852 199 N CB -0.285 38.022 38.487 -0.300 0.000 1.003 199 N HN 0.129 nan 8.380 nan 0.000 0.424 200 F N 1.262 121.132 119.950 -0.134 0.000 2.407 200 F HA 0.089 4.617 4.527 0.001 0.000 0.299 200 F C 2.312 178.063 175.800 -0.082 0.000 1.097 200 F CA 0.265 58.189 58.000 -0.127 0.000 1.422 200 F CB -0.492 38.386 39.000 -0.202 0.000 1.067 200 F HN -0.017 nan 8.300 nan 0.000 0.539 201 M N -0.038 119.631 119.600 0.115 0.000 2.110 201 M HA -0.298 4.183 4.480 0.001 0.000 0.257 201 M C 1.760 178.049 176.300 -0.020 0.000 1.071 201 M CA 2.081 57.408 55.300 0.046 0.000 1.096 201 M CB -1.143 31.475 32.600 0.030 0.000 1.300 201 M HN 0.059 nan 8.290 nan 0.000 0.411 202 D N 0.089 120.459 120.400 -0.051 0.000 2.117 202 D HA -0.051 4.590 4.640 0.001 0.000 0.198 202 D C 1.930 178.061 176.300 -0.281 0.000 0.982 202 D CA 0.998 54.886 54.000 -0.188 0.000 0.828 202 D CB -0.170 40.519 40.800 -0.186 0.000 0.967 202 D HN 0.307 nan 8.370 nan 0.000 0.464 203 I N 0.654 121.140 120.570 -0.140 0.000 2.315 203 I HA -0.213 3.957 4.170 0.001 0.000 0.248 203 I C 1.598 177.583 176.117 -0.220 0.000 1.117 203 I CA 1.050 62.225 61.300 -0.208 0.000 1.404 203 I CB 0.031 37.986 38.000 -0.075 0.000 1.071 203 I HN -0.079 nan 8.210 nan 0.000 0.419 204 D N 0.493 120.830 120.400 -0.105 0.000 2.144 204 D HA -0.164 4.476 4.640 0.001 0.000 0.200 204 D C 2.077 178.327 176.300 -0.084 0.000 0.978 204 D CA 1.228 55.176 54.000 -0.087 0.000 0.833 204 D CB -0.053 40.723 40.800 -0.040 0.000 0.961 204 D HN 0.430 nan 8.370 nan 0.000 0.470 205 E N -0.551 119.591 120.200 -0.096 0.000 2.250 205 E HA 0.090 4.441 4.350 0.001 0.000 0.192 205 E C 1.643 178.190 176.600 -0.088 0.000 0.986 205 E CA 0.303 56.657 56.400 -0.078 0.000 0.849 205 E CB 0.387 30.045 29.700 -0.070 0.000 0.797 205 E HN 0.235 nan 8.360 nan 0.000 0.482 206 L N -0.259 120.873 121.223 -0.152 0.000 2.731 206 L HA 0.253 4.593 4.340 0.001 0.000 0.240 206 L C 0.214 177.083 176.870 -0.000 0.000 1.120 206 L CA -0.304 54.477 54.840 -0.097 0.000 0.913 206 L CB 0.842 42.758 42.059 -0.239 0.000 1.213 206 L HN 0.071 nan 8.230 nan 0.000 0.515 207 C N -1.184 118.039 119.300 -0.129 0.000 2.562 207 C HA 0.415 4.876 4.460 0.001 0.000 0.332 207 C C 0.341 175.320 174.990 -0.018 0.000 1.201 207 C CA -0.756 58.155 59.018 -0.178 0.000 1.803 207 C CB 1.155 28.393 27.740 -0.837 0.000 2.328 207 C HN 0.240 nan 8.230 nan 0.000 0.500 208 H N 0.829 119.898 119.070 -0.001 0.000 2.914 208 H HA 0.454 5.010 4.556 0.001 0.000 0.264 208 H C -0.563 174.821 175.328 0.094 0.000 1.433 208 H CA -0.123 55.953 56.048 0.046 0.000 1.342 208 H CB -0.169 29.641 29.762 0.080 0.000 1.582 208 H HN 0.410 nan 8.280 nan 0.000 0.525 209 V N 7.976 127.795 119.914 -0.157 0.000 2.415 209 V HA -0.026 4.094 4.120 0.001 0.000 0.267 209 V C 1.415 177.356 176.094 -0.255 0.000 1.042 209 V CA 0.109 62.337 62.300 -0.120 0.000 1.000 209 V CB 0.469 32.239 31.823 -0.089 0.000 1.015 209 V HN 0.826 nan 8.190 nan 0.000 0.478 210 L N 3.480 124.577 121.223 -0.210 0.000 2.249 210 L HA 0.197 4.537 4.340 0.001 0.000 0.207 210 L C 0.811 177.579 176.870 -0.169 0.000 1.090 210 L CA 0.846 55.558 54.840 -0.214 0.000 0.802 210 L CB -0.029 41.930 42.059 -0.166 0.000 0.947 210 L HN 0.626 nan 8.230 nan 0.000 0.453 211 Q N -1.042 118.661 119.800 -0.162 0.000 2.320 211 Q HA 0.347 4.688 4.340 0.001 0.000 0.272 211 Q C -2.591 173.280 176.000 -0.214 0.000 1.023 211 Q CA -1.831 53.862 55.803 -0.184 0.000 0.855 211 Q CB 2.864 31.497 28.738 -0.174 0.000 1.367 211 Q HN -0.194 nan 8.270 nan 0.000 0.406 212 P HA -0.014 nan 4.420 nan 0.000 0.268 212 P C 0.186 177.343 177.300 -0.238 0.000 1.205 212 P CA 0.194 63.065 63.100 -0.382 0.000 0.771 212 P CB 1.092 32.263 31.700 -0.882 0.000 0.858 213 S N 3.054 118.653 115.700 -0.167 0.000 2.351 213 S HA -0.036 4.435 4.470 0.001 0.000 0.220 213 S C -1.311 173.248 174.600 -0.067 0.000 1.035 213 S CA 1.131 59.270 58.200 -0.101 0.000 1.031 213 S CB -1.626 61.532 63.200 -0.070 0.000 0.928 213 S HN 0.470 nan 8.310 nan 0.000 0.433 214 P HA 0.454 nan 4.420 nan 0.000 0.298 214 P C -1.031 176.317 177.300 0.079 0.000 1.365 214 P CA -0.330 62.782 63.100 0.021 0.000 0.835 214 P CB 0.785 32.515 31.700 0.049 0.000 0.948 215 I N 2.255 122.860 120.570 0.059 0.000 2.529 215 I HA 0.243 4.414 4.170 0.001 0.000 0.284 215 I C 0.956 177.207 176.117 0.222 0.000 1.082 215 I CA 0.621 62.016 61.300 0.158 0.000 1.406 215 I CB 0.694 38.705 38.000 0.019 0.000 1.405 215 I HN 0.417 nan 8.210 nan 0.000 0.548 216 S N 2.479 118.370 115.700 0.320 0.000 2.661 216 S HA 0.248 4.718 4.470 0.001 0.000 0.285 216 S C 0.754 175.350 174.600 -0.006 0.000 1.138 216 S CA -0.123 58.076 58.200 -0.003 0.000 0.855 216 S CB 1.558 64.649 63.200 -0.181 0.000 1.136 216 S HN 0.670 nan 8.310 nan 0.000 0.484 217 S N 0.539 116.234 115.700 -0.008 0.000 2.493 217 S HA -0.082 4.388 4.470 0.001 0.000 0.243 217 S C 1.137 175.904 174.600 0.277 0.000 0.991 217 S CA 0.915 59.176 58.200 0.102 0.000 0.957 217 S CB -0.578 62.501 63.200 -0.201 0.000 0.756 217 S HN 0.691 nan 8.310 nan 0.000 0.521 218 K N -0.161 120.250 120.400 0.018 0.000 2.276 218 K HA 0.108 4.429 4.320 0.001 0.000 0.198 218 K C -0.004 176.612 176.600 0.027 0.000 1.052 218 K CA 0.060 56.334 56.287 -0.022 0.000 0.984 218 K CB -0.137 32.253 32.500 -0.185 0.000 0.836 218 K HN 0.533 nan 8.250 nan 0.000 0.490 219 H N 2.398 121.538 119.070 0.118 0.000 3.004 219 H HA 0.042 4.599 4.556 0.001 0.000 0.316 219 H C 0.552 175.958 175.328 0.130 0.000 1.014 219 H CA 0.599 56.679 56.048 0.053 0.000 1.454 219 H CB 0.553 30.277 29.762 -0.063 0.000 1.472 219 H HN 0.024 nan 8.280 nan 0.000 0.571 220 K N 2.090 122.676 120.400 0.309 0.000 2.500 220 K HA 0.146 4.467 4.320 0.001 0.000 0.206 220 K C 0.225 177.019 176.600 0.323 0.000 1.034 220 K CA 0.026 56.591 56.287 0.463 0.000 1.179 220 K CB 0.622 33.323 32.500 0.335 0.000 0.884 220 K HN 0.296 nan 8.250 nan 0.000 0.493 221 T N 0.614 115.183 114.554 0.026 0.000 2.887 221 T HA 0.516 4.867 4.350 0.001 0.000 0.292 221 T C -1.378 173.196 174.700 -0.210 0.000 1.087 221 T CA -0.689 61.400 62.100 -0.018 0.000 1.009 221 T CB 2.025 70.882 68.868 -0.018 0.000 1.203 221 T HN 0.079 nan 8.240 nan 0.000 0.518 222 R N 1.099 121.564 120.500 -0.058 0.000 2.560 222 R HA 0.461 4.802 4.340 0.001 0.000 0.267 222 R C -2.071 174.247 176.300 0.030 0.000 1.150 222 R CA -0.686 55.398 56.100 -0.026 0.000 0.997 222 R CB 1.376 31.687 30.300 0.019 0.000 1.250 222 R HN 0.372 nan 8.270 nan 0.000 0.433 223 L N 5.609 126.813 121.223 -0.031 0.000 2.305 223 L HA 0.690 5.030 4.340 0.001 0.000 0.284 223 L C -1.471 175.390 176.870 -0.015 0.000 1.013 223 L CA -0.191 54.573 54.840 -0.128 0.000 0.819 223 L CB 0.864 42.830 42.059 -0.155 0.000 1.227 223 L HN 0.555 nan 8.230 nan 0.000 0.417 224 F N 3.319 123.235 119.950 -0.057 0.000 2.643 224 F HA 0.912 5.440 4.527 0.001 0.000 0.314 224 F C -2.848 172.991 175.800 0.066 0.000 1.096 224 F CA -2.760 55.220 58.000 -0.034 0.000 0.953 224 F CB 0.671 39.600 39.000 -0.119 0.000 1.345 224 F HN 0.233 nan 8.300 nan 0.000 0.468 225 P HA 0.249 nan 4.420 nan 0.000 0.284 225 P C 0.049 177.464 177.300 0.192 0.000 1.253 225 P CA -0.330 62.880 63.100 0.183 0.000 0.800 225 P CB 1.726 33.551 31.700 0.208 0.000 0.961 226 L N 3.062 124.301 121.223 0.027 0.000 2.286 226 L HA 0.264 4.605 4.340 0.001 0.000 0.203 226 L C 0.523 177.435 176.870 0.070 0.000 1.068 226 L CA 1.779 56.675 54.840 0.095 0.000 0.811 226 L CB -0.358 41.595 42.059 -0.176 0.000 0.989 226 L HN 0.452 nan 8.230 nan 0.000 0.467 227 K N -2.446 117.934 120.400 -0.033 0.000 2.544 227 K HA 0.298 4.618 4.320 0.001 0.000 0.282 227 K C -1.250 175.299 176.600 -0.083 0.000 1.020 227 K CA -0.896 55.376 56.287 -0.025 0.000 0.830 227 K CB -0.124 32.356 32.500 -0.033 0.000 1.521 227 K HN -0.296 nan 8.250 nan 0.000 0.376 228 D N 0.649 121.017 120.400 -0.052 0.000 2.533 228 D HA 0.085 4.725 4.640 0.001 0.000 0.236 228 D C 0.035 176.265 176.300 -0.118 0.000 1.137 228 D CA 1.237 55.198 54.000 -0.065 0.000 0.867 228 D CB 0.287 41.074 40.800 -0.022 0.000 1.170 228 D HN 0.656 nan 8.370 nan 0.000 0.474 229 R N 0.204 120.598 120.500 -0.176 0.000 3.922 229 R HA -0.168 4.173 4.340 0.001 0.000 0.447 229 R C -0.741 175.383 176.300 -0.293 0.000 1.035 229 R CA 0.650 56.652 56.100 -0.164 0.000 1.289 229 R CB -1.610 28.670 30.300 -0.032 0.000 1.906 229 R HN 0.242 nan 8.270 nan 0.000 0.540 230 V N 1.514 121.163 119.914 -0.442 0.000 2.443 230 V HA 0.410 4.530 4.120 0.001 0.000 0.293 230 V C -0.431 175.346 176.094 -0.529 0.000 1.021 230 V CA -0.689 61.383 62.300 -0.379 0.000 0.848 230 V CB 1.238 32.943 31.823 -0.197 0.000 0.998 230 V HN 0.068 nan 8.190 nan 0.000 0.424 231 Y N 4.762 124.994 120.300 -0.113 0.000 2.453 231 Y HA 0.771 5.321 4.550 0.001 0.000 0.326 231 Y C -0.117 175.616 175.900 -0.277 0.000 1.186 231 Y CA -1.120 56.876 58.100 -0.172 0.000 1.200 231 Y CB 1.620 39.996 38.460 -0.140 0.000 1.247 231 Y HN 0.507 nan 8.280 nan 0.000 0.482 232 L N 3.024 124.080 121.223 -0.278 0.000 2.406 232 L HA 0.487 4.827 4.340 0.001 0.000 0.272 232 L C -1.068 175.456 176.870 -0.576 0.000 0.980 232 L CA -1.306 53.274 54.840 -0.434 0.000 0.831 232 L CB 1.543 43.263 42.059 -0.565 0.000 1.253 232 L HN 0.652 nan 8.230 nan 0.000 0.406 233 K N 5.368 125.569 120.400 -0.331 0.000 2.334 233 K HA 0.457 4.778 4.320 0.001 0.000 0.265 233 K C -1.256 175.259 176.600 -0.142 0.000 1.039 233 K CA -0.748 55.385 56.287 -0.257 0.000 0.920 233 K CB 0.980 33.380 32.500 -0.166 0.000 1.160 233 K HN 0.716 nan 8.250 nan 0.000 0.451 234 L N 4.048 125.224 121.223 -0.078 0.000 2.305 234 L HA 0.407 4.748 4.340 0.001 0.000 0.281 234 L C -0.661 176.296 176.870 0.144 0.000 1.085 234 L CA 0.665 55.569 54.840 0.107 0.000 0.813 234 L CB 1.512 43.755 42.059 0.307 0.000 1.157 234 L HN 0.709 nan 8.230 nan 0.000 0.436 235 T N 5.628 120.262 114.554 0.133 0.000 2.952 235 T HA 0.593 4.943 4.350 0.001 0.000 0.305 235 T C -0.835 173.957 174.700 0.153 0.000 1.064 235 T CA -0.505 61.686 62.100 0.150 0.000 1.008 235 T CB 0.631 69.541 68.868 0.070 0.000 1.078 235 T HN 0.512 nan 8.240 nan 0.000 0.459 236 I N 4.917 125.625 120.570 0.230 0.000 2.464 236 I HA 0.403 4.574 4.170 0.001 0.000 0.277 236 I C 1.421 177.618 176.117 0.133 0.000 1.040 236 I CA -1.015 60.393 61.300 0.180 0.000 1.153 236 I CB 1.265 39.423 38.000 0.265 0.000 1.274 236 I HN 0.900 nan 8.210 nan 0.000 0.469 237 A N 4.079 126.934 122.820 0.058 0.000 1.883 237 A HA -0.158 4.163 4.320 0.001 0.000 0.217 237 A C 0.982 178.568 177.584 0.004 0.000 1.186 237 A CA 1.551 53.606 52.037 0.030 0.000 0.624 237 A CB -0.114 18.892 19.000 0.011 0.000 0.822 237 A HN 0.660 nan 8.150 nan 0.000 0.444 238 D N -1.835 118.558 120.400 -0.012 0.000 2.453 238 D HA 0.414 5.055 4.640 0.001 0.000 0.238 238 D C -2.333 173.907 176.300 -0.100 0.000 1.088 238 D CA -2.308 51.679 54.000 -0.021 0.000 0.854 238 D CB 1.502 42.309 40.800 0.011 0.000 1.076 238 D HN -0.064 nan 8.370 nan 0.000 0.533 239 P HA 0.012 nan 4.420 nan 0.000 0.225 239 P C 0.683 177.628 177.300 -0.593 0.000 1.148 239 P CA 0.710 63.337 63.100 -0.789 0.000 0.779 239 P CB 0.057 30.899 31.700 -1.430 0.000 0.780 240 F N -1.008 118.804 119.950 -0.230 0.000 2.714 240 F HA 0.289 4.816 4.527 0.001 0.000 0.294 240 F C 1.526 177.268 175.800 -0.096 0.000 1.120 240 F CA 0.084 57.995 58.000 -0.148 0.000 1.398 240 F CB -0.244 38.673 39.000 -0.139 0.000 1.120 240 F HN -0.206 nan 8.300 nan 0.000 0.589 241 A N -1.106 121.753 122.820 0.065 0.000 3.219 241 A HA 0.279 4.600 4.320 0.001 0.000 0.314 241 A C 1.271 178.845 177.584 -0.017 0.000 1.081 241 A CA -0.319 51.730 52.037 0.019 0.000 0.995 241 A CB -1.209 17.797 19.000 0.010 0.000 1.067 241 A HN 0.416 nan 8.150 nan 0.000 0.533 242 C N -0.479 118.808 119.300 -0.021 0.000 2.363 242 C HA -0.209 4.251 4.460 0.001 0.000 0.274 242 C C 2.321 177.277 174.990 -0.057 0.000 1.183 242 C CA 1.958 60.960 59.018 -0.026 0.000 1.771 242 C CB -0.705 27.022 27.740 -0.022 0.000 2.059 242 C HN 0.728 nan 8.230 nan 0.000 0.455 243 I N -0.020 120.506 120.570 -0.074 0.000 2.703 243 I HA 0.003 4.173 4.170 0.001 0.000 0.259 243 I C 2.665 178.670 176.117 -0.187 0.000 1.151 243 I CA 0.988 62.195 61.300 -0.155 0.000 1.470 243 I CB -0.524 37.382 38.000 -0.157 0.000 1.112 243 I HN 0.352 nan 8.210 nan 0.000 0.437 244 A N 0.796 123.544 122.820 -0.120 0.000 1.978 244 A HA -0.207 4.113 4.320 0.001 0.000 0.220 244 A C 2.201 179.726 177.584 -0.098 0.000 1.170 244 A CA 2.196 54.169 52.037 -0.107 0.000 0.636 244 A CB -0.550 18.411 19.000 -0.065 0.000 0.810 244 A HN 0.510 nan 8.150 nan 0.000 0.448 245 S N -1.745 113.909 115.700 -0.077 0.000 2.572 245 S HA 0.386 4.856 4.470 0.001 0.000 0.228 245 S C 0.551 175.119 174.600 -0.054 0.000 0.963 245 S CA -0.311 57.856 58.200 -0.054 0.000 0.939 245 S CB -0.393 62.791 63.200 -0.027 0.000 0.804 245 S HN 0.521 nan 8.310 nan 0.000 0.480 246 M N 2.731 122.272 119.600 -0.098 0.000 2.240 246 M HA 0.380 4.861 4.480 0.001 0.000 0.333 246 M C -0.465 175.783 176.300 -0.088 0.000 1.110 246 M CA 0.264 55.508 55.300 -0.094 0.000 1.173 246 M CB 1.175 33.664 32.600 -0.185 0.000 1.458 246 M HN 0.341 nan 8.290 nan 0.000 0.458 247 S N 4.986 120.664 115.700 -0.036 0.000 2.562 247 S HA 0.594 5.064 4.470 0.001 0.000 0.274 247 S C -1.642 172.959 174.600 0.003 0.000 1.160 247 S CA -0.897 57.285 58.200 -0.030 0.000 0.933 247 S CB 1.105 64.290 63.200 -0.026 0.000 1.100 247 S HN 0.778 nan 8.310 nan 0.000 0.468 248 L N 3.700 124.924 121.223 0.002 0.000 2.342 248 L HA 0.711 5.051 4.340 0.001 0.000 0.271 248 L C -0.410 176.445 176.870 -0.026 0.000 1.008 248 L CA -0.716 54.139 54.840 0.025 0.000 0.818 248 L CB 2.116 44.240 42.059 0.109 0.000 1.296 248 L HN 0.629 nan 8.230 nan 0.000 0.427 249 K N 3.518 123.883 120.400 -0.060 0.000 2.507 249 K HA 0.543 4.863 4.320 0.001 0.000 0.251 249 K C -1.329 175.194 176.600 -0.128 0.000 0.943 249 K CA -0.558 55.662 56.287 -0.111 0.000 0.794 249 K CB 2.725 35.145 32.500 -0.133 0.000 1.188 249 K HN 0.396 nan 8.250 nan 0.000 0.428 250 I N 4.325 124.816 120.570 -0.132 0.000 2.371 250 I HA 0.296 4.466 4.170 0.001 0.000 0.290 250 I C -0.190 175.821 176.117 -0.176 0.000 1.028 250 I CA -0.370 60.853 61.300 -0.127 0.000 1.345 250 I CB 0.570 38.532 38.000 -0.063 0.000 1.407 250 I HN 0.374 nan 8.210 nan 0.000 0.501 251 I N 5.831 126.295 120.570 -0.176 0.000 2.466 251 I HA 0.758 4.928 4.170 0.001 0.000 0.289 251 I C 0.332 176.304 176.117 -0.242 0.000 1.026 251 I CA -0.250 60.886 61.300 -0.273 0.000 1.078 251 I CB 1.730 39.576 38.000 -0.258 0.000 1.249 251 I HN 0.787 nan 8.210 nan 0.000 0.429 252 G N 6.316 114.896 108.800 -0.367 0.000 2.333 252 G HA2 0.225 4.186 3.960 0.001 0.000 0.288 252 G HA3 0.225 4.186 3.960 0.001 0.000 0.288 252 G C -3.363 171.548 174.900 0.017 0.000 1.286 252 G CA -0.759 44.264 45.100 -0.129 0.000 0.865 252 G HN 0.251 nan 8.290 nan 0.000 0.506 253 P HA 0.128 nan 4.420 nan 0.000 0.267 253 P C 1.504 178.903 177.300 0.165 0.000 1.200 253 P CA 0.888 64.093 63.100 0.175 0.000 0.772 253 P CB 0.642 32.419 31.700 0.129 0.000 0.855 254 T N -0.229 114.450 114.554 0.208 0.000 2.653 254 T HA -0.269 4.081 4.350 0.001 0.000 0.268 254 T C 1.432 176.254 174.700 0.203 0.000 1.035 254 T CA 1.663 63.908 62.100 0.241 0.000 1.154 254 T CB -0.808 68.233 68.868 0.288 0.000 0.862 254 T HN 0.522 nan 8.240 nan 0.000 0.441 255 E N 1.704 122.000 120.200 0.160 0.000 2.107 255 E HA -0.143 4.207 4.350 0.001 0.000 0.191 255 E C 2.081 178.753 176.600 0.120 0.000 0.982 255 E CA 1.086 57.567 56.400 0.136 0.000 0.809 255 E CB -0.531 29.234 29.700 0.108 0.000 0.756 255 E HN 0.476 nan 8.360 nan 0.000 0.459 256 E N 1.021 121.282 120.200 0.101 0.000 2.051 256 E HA -0.089 4.261 4.350 0.001 0.000 0.192 256 E C 2.387 179.037 176.600 0.084 0.000 0.991 256 E CA 1.173 57.620 56.400 0.078 0.000 0.799 256 E CB -0.300 29.429 29.700 0.049 0.000 0.748 256 E HN 0.185 nan 8.360 nan 0.000 0.449 257 V N 1.617 121.585 119.914 0.090 0.000 2.255 257 V HA -0.303 3.818 4.120 0.001 0.000 0.247 257 V C 2.493 178.643 176.094 0.094 0.000 1.051 257 V CA 2.021 64.365 62.300 0.075 0.000 1.018 257 V CB -0.995 30.903 31.823 0.126 0.000 0.641 257 V HN 0.280 nan 8.190 nan 0.000 0.445 258 A N -0.137 122.776 122.820 0.155 0.000 1.873 258 A HA -0.314 4.006 4.320 0.001 0.000 0.218 258 A C 2.407 180.106 177.584 0.191 0.000 1.193 258 A CA 2.448 54.584 52.037 0.165 0.000 0.629 258 A CB -0.665 18.450 19.000 0.193 0.000 0.826 258 A HN 0.499 nan 8.150 nan 0.000 0.447 259 R N -0.453 120.160 120.500 0.188 0.000 2.088 259 R HA -0.102 4.238 4.340 0.001 0.000 0.232 259 R C 2.119 178.547 176.300 0.215 0.000 1.136 259 R CA 1.894 58.120 56.100 0.210 0.000 0.926 259 R CB -0.532 29.846 30.300 0.130 0.000 0.837 259 R HN 0.516 nan 8.270 nan 0.000 0.429 260 L N 0.451 121.767 121.223 0.155 0.000 2.187 260 L HA -0.152 4.189 4.340 0.001 0.000 0.213 260 L C 2.767 179.718 176.870 0.136 0.000 1.100 260 L CA 1.123 56.069 54.840 0.177 0.000 0.765 260 L CB -0.387 41.785 42.059 0.189 0.000 0.904 260 L HN 0.274 nan 8.230 nan 0.000 0.437 261 R N -0.901 119.626 120.500 0.044 0.000 2.127 261 R HA -0.175 4.165 4.340 0.001 0.000 0.238 261 R C 2.240 178.468 176.300 -0.120 0.000 1.134 261 R CA 1.187 57.239 56.100 -0.080 0.000 0.975 261 R CB -0.375 29.812 30.300 -0.188 0.000 0.865 261 R HN 0.541 nan 8.270 nan 0.000 0.447 262 H N -0.382 118.700 119.070 0.020 0.000 2.326 262 H HA -0.063 4.494 4.556 0.001 0.000 0.301 262 H C 2.315 177.634 175.328 -0.015 0.000 1.081 262 H CA 1.520 57.571 56.048 0.005 0.000 1.334 262 H CB -0.183 29.586 29.762 0.012 0.000 1.385 262 H HN -0.001 nan 8.280 nan 0.000 0.504 263 V N 1.671 121.649 119.914 0.107 0.000 2.324 263 V HA -0.256 3.864 4.120 0.001 0.000 0.250 263 V C 2.722 178.747 176.094 -0.115 0.000 1.060 263 V CA 1.547 63.835 62.300 -0.021 0.000 1.042 263 V CB -0.819 30.984 31.823 -0.033 0.000 0.650 263 V HN 0.177 nan 8.190 nan 0.000 0.450 264 L N 0.903 122.084 121.223 -0.070 0.000 1.970 264 L HA -0.171 4.169 4.340 0.001 0.000 0.212 264 L C 2.626 179.472 176.870 -0.039 0.000 1.071 264 L CA 2.503 57.302 54.840 -0.068 0.000 0.751 264 L CB -1.145 40.927 42.059 0.022 0.000 0.889 264 L HN 0.431 nan 8.230 nan 0.000 0.432 265 S N -0.138 115.546 115.700 -0.027 0.000 2.377 265 S HA -0.266 4.204 4.470 0.001 0.000 0.224 265 S C 1.664 176.265 174.600 0.002 0.000 1.042 265 S CA 1.538 59.731 58.200 -0.013 0.000 1.086 265 S CB -1.009 62.184 63.200 -0.011 0.000 0.995 265 S HN 0.523 nan 8.310 nan 0.000 0.428 266 D N 1.572 121.972 120.400 0.001 0.000 2.133 266 D HA -0.073 4.567 4.640 0.001 0.000 0.192 266 D C 2.211 178.506 176.300 -0.008 0.000 1.001 266 D CA 1.459 55.457 54.000 -0.002 0.000 0.844 266 D CB -1.082 39.711 40.800 -0.011 0.000 0.944 266 D HN 0.488 nan 8.370 nan 0.000 0.447 267 G N 0.383 109.156 108.800 -0.045 0.000 2.442 267 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 267 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 267 G C 1.756 176.733 174.900 0.128 0.000 1.141 267 G CA 0.602 45.678 45.100 -0.040 0.000 0.763 267 G HN 0.278 nan 8.290 nan 0.000 0.554 268 L N 0.666 121.978 121.223 0.148 0.000 2.056 268 L HA -0.053 4.288 4.340 0.001 0.000 0.207 268 L C 3.179 180.152 176.870 0.171 0.000 1.078 268 L CA 1.208 56.174 54.840 0.211 0.000 0.749 268 L CB -0.434 41.662 42.059 0.063 0.000 0.901 268 L HN 0.143 nan 8.230 nan 0.000 0.433 269 S N 0.074 115.827 115.700 0.089 0.000 2.400 269 S HA -0.174 4.297 4.470 0.001 0.000 0.232 269 S C 1.254 175.905 174.600 0.084 0.000 1.025 269 S CA 1.523 59.762 58.200 0.066 0.000 0.993 269 S CB -0.497 62.724 63.200 0.034 0.000 0.808 269 S HN 0.522 nan 8.310 nan 0.000 0.478 270 N N 0.063 118.813 118.700 0.084 0.000 2.295 270 N HA 0.072 4.812 4.740 0.001 0.000 0.221 270 N C -0.390 175.166 175.510 0.078 0.000 1.129 270 N CA -0.274 52.807 53.050 0.052 0.000 0.836 270 N CB 0.204 38.686 38.487 -0.007 0.000 1.040 270 N HN 0.402 nan 8.380 nan 0.000 0.494 271 W N 2.474 123.758 121.300 -0.027 0.000 2.397 271 W HA -0.023 4.637 4.660 0.001 0.000 0.327 271 W C -0.112 176.399 176.519 -0.013 0.000 1.421 271 W CA 0.350 57.683 57.345 -0.019 0.000 1.288 271 W CB 0.302 29.754 29.460 -0.014 0.000 1.312 271 W HN 0.139 nan 8.180 nan 0.000 0.559 272 D N 3.969 124.201 120.400 -0.279 0.000 2.365 272 D HA -0.007 4.633 4.640 0.001 0.000 0.237 272 D C 1.446 177.736 176.300 -0.017 0.000 1.190 272 D CA 0.122 54.047 54.000 -0.126 0.000 0.867 272 D CB 0.959 41.647 40.800 -0.187 0.000 1.050 272 D HN 0.362 nan 8.370 nan 0.000 0.491 273 S N 2.845 118.641 115.700 0.159 0.000 2.469 273 S HA -0.127 4.343 4.470 0.001 0.000 0.238 273 S C 0.943 175.619 174.600 0.126 0.000 0.998 273 S CA 0.647 58.982 58.200 0.224 0.000 0.957 273 S CB -0.141 63.157 63.200 0.164 0.000 0.764 273 S HN 0.575 nan 8.310 nan 0.000 0.514 274 E N 0.527 120.762 120.200 0.058 0.000 2.368 274 E HA 0.314 4.665 4.350 0.001 0.000 0.188 274 E C -0.398 176.209 176.600 0.012 0.000 1.061 274 E CA 0.057 56.477 56.400 0.035 0.000 0.933 274 E CB -0.022 29.689 29.700 0.018 0.000 1.091 274 E HN 0.603 nan 8.360 nan 0.000 0.458 275 M N 1.613 121.214 119.600 0.003 0.000 2.446 275 M HA 0.172 4.653 4.480 0.001 0.000 0.294 275 M C -0.212 176.106 176.300 0.030 0.000 1.158 275 M CA -1.080 54.203 55.300 -0.028 0.000 0.899 275 M CB 1.994 34.513 32.600 -0.134 0.000 1.687 275 M HN -0.030 nan 8.290 nan 0.000 0.455 276 N N 2.511 121.246 118.700 0.059 0.000 2.255 276 N HA 0.157 4.898 4.740 0.001 0.000 0.253 276 N C 0.491 176.103 175.510 0.169 0.000 1.313 276 N CA 0.095 53.219 53.050 0.124 0.000 0.912 276 N CB 0.449 38.997 38.487 0.102 0.000 1.145 276 N HN 0.757 nan 8.380 nan 0.000 0.511 277 I N -1.292 119.429 120.570 0.252 0.000 2.252 277 I HA -0.234 3.936 4.170 0.001 0.000 0.245 277 I C 2.350 178.624 176.117 0.262 0.000 1.102 277 I CA 1.497 63.022 61.300 0.374 0.000 1.385 277 I CB -0.635 37.565 38.000 0.333 0.000 1.064 277 I HN 0.638 nan 8.210 nan 0.000 0.414 278 H N 1.980 121.136 119.070 0.144 0.000 2.267 278 H HA -0.196 4.360 4.556 0.001 0.000 0.297 278 H C 2.157 177.584 175.328 0.165 0.000 1.080 278 H CA 2.078 58.223 56.048 0.162 0.000 1.278 278 H CB 0.003 29.824 29.762 0.098 0.000 1.365 278 H HN 0.091 nan 8.280 nan 0.000 0.489 279 K N -0.253 120.159 120.400 0.019 0.000 2.148 279 K HA -0.097 4.223 4.320 0.001 0.000 0.204 279 K C 2.163 178.650 176.600 -0.189 0.000 1.050 279 K CA 0.948 57.177 56.287 -0.097 0.000 0.942 279 K CB 0.020 32.522 32.500 0.003 0.000 0.724 279 K HN 0.346 nan 8.250 nan 0.000 0.446 280 N N 0.985 119.530 118.700 -0.260 0.000 2.244 280 N HA -0.074 4.667 4.740 0.001 0.000 0.183 280 N C 1.632 176.919 175.510 -0.371 0.000 1.016 280 N CA 0.907 53.615 53.050 -0.569 0.000 0.866 280 N CB 0.089 37.796 38.487 -1.301 0.000 0.980 280 N HN 0.168 nan 8.380 nan 0.000 0.430 281 L N 0.489 121.680 121.223 -0.053 0.000 2.109 281 L HA -0.059 4.282 4.340 0.001 0.000 0.207 281 L C 2.297 179.305 176.870 0.229 0.000 1.086 281 L CA 0.499 55.506 54.840 0.278 0.000 0.760 281 L CB -0.329 42.092 42.059 0.604 0.000 0.910 281 L HN 0.136 nan 8.230 nan 0.000 0.437 282 L N -0.428 120.772 121.223 -0.038 0.000 2.046 282 L HA -0.240 4.101 4.340 0.001 0.000 0.208 282 L C 2.832 179.611 176.870 -0.152 0.000 1.077 282 L CA 1.266 55.971 54.840 -0.225 0.000 0.747 282 L CB -0.486 41.394 42.059 -0.299 0.000 0.896 282 L HN 0.261 nan 8.230 nan 0.000 0.432 283 R N 0.233 120.634 120.500 -0.164 0.000 2.094 283 R HA -0.264 4.077 4.340 0.001 0.000 0.239 283 R C 2.442 178.638 176.300 -0.173 0.000 1.137 283 R CA 2.217 58.212 56.100 -0.173 0.000 0.943 283 R CB -0.316 29.847 30.300 -0.228 0.000 0.850 283 R HN 0.243 nan 8.270 nan 0.000 0.433 284 M N -0.579 118.897 119.600 -0.206 0.000 2.082 284 M HA -0.177 4.304 4.480 0.001 0.000 0.258 284 M C 0.652 176.681 176.300 -0.452 0.000 1.069 284 M CA 1.896 56.981 55.300 -0.357 0.000 1.102 284 M CB 0.023 32.348 32.600 -0.458 0.000 1.336 284 M HN 0.152 nan 8.290 nan 0.000 0.404 285 F N 0.324 120.246 119.950 -0.046 0.000 2.641 285 F HA 0.219 4.746 4.527 0.001 0.000 0.302 285 F C 0.318 176.054 175.800 -0.108 0.000 1.098 285 F CA -0.394 57.576 58.000 -0.049 0.000 1.318 285 F CB -0.132 38.860 39.000 -0.014 0.000 1.035 285 F HN 0.186 nan 8.300 nan 0.000 0.551 286 D N 2.165 122.554 120.400 -0.019 0.000 2.828 286 D HA -0.202 4.439 4.640 0.001 0.000 0.241 286 D C -0.978 175.254 176.300 -0.114 0.000 1.142 286 D CA 0.659 54.618 54.000 -0.069 0.000 0.755 286 D CB -0.883 39.888 40.800 -0.048 0.000 1.014 286 D HN 0.254 nan 8.370 nan 0.000 0.420 287 L N 0.722 121.832 121.223 -0.189 0.000 2.431 287 L HA 0.351 4.691 4.340 0.001 0.000 0.266 287 L C 1.360 178.044 176.870 -0.311 0.000 0.978 287 L CA -1.141 53.517 54.840 -0.304 0.000 0.822 287 L CB 2.021 43.814 42.059 -0.442 0.000 1.310 287 L HN 0.084 nan 8.230 nan 0.000 0.409 288 C N 1.693 120.786 119.300 -0.345 0.000 2.514 288 C HA 0.114 4.574 4.460 0.001 0.000 0.271 288 C C -0.021 174.898 174.990 -0.119 0.000 1.399 288 C CA 0.176 59.062 59.018 -0.221 0.000 1.765 288 C CB -1.019 26.623 27.740 -0.164 0.000 1.893 288 C HN 0.682 nan 8.230 nan 0.000 0.531 289 Y N -4.399 115.822 120.300 -0.131 0.000 2.641 289 Y HA 0.605 5.155 4.550 0.001 0.000 0.333 289 Y C -1.016 174.799 175.900 -0.143 0.000 1.174 289 Y CA -2.793 55.261 58.100 -0.076 0.000 1.057 289 Y CB -0.294 38.183 38.460 0.029 0.000 1.322 289 Y HN -0.089 nan 8.280 nan 0.000 0.457 290 F N 2.607 122.774 119.950 0.361 0.000 2.375 290 F HA 0.606 5.133 4.527 0.001 0.000 0.333 290 F C -1.927 174.046 175.800 0.287 0.000 1.104 290 F CA -1.916 56.243 58.000 0.266 0.000 1.149 290 F CB 1.003 40.123 39.000 0.200 0.000 1.190 290 F HN 0.264 nan 8.300 nan 0.000 0.533 291 P HA 0.101 nan 4.420 nan 0.000 0.264 291 P C -0.791 176.634 177.300 0.208 0.000 1.193 291 P CA 0.228 63.494 63.100 0.277 0.000 0.763 291 P CB 0.454 32.287 31.700 0.222 0.000 0.810 292 M N 4.045 123.688 119.600 0.071 0.000 2.414 292 M HA 0.389 4.870 4.480 0.001 0.000 0.287 292 M C -2.870 173.338 176.300 -0.153 0.000 1.181 292 M CA -2.097 53.185 55.300 -0.030 0.000 0.933 292 M CB 2.190 34.802 32.600 0.020 0.000 1.732 292 M HN 0.077 nan 8.290 nan 0.000 0.486 293 P HA 0.301 nan 4.420 nan 0.000 0.268 293 P C -1.732 175.427 177.300 -0.235 0.000 1.205 293 P CA 0.252 63.184 63.100 -0.280 0.000 0.771 293 P CB 0.429 31.907 31.700 -0.369 0.000 0.858 294 D N 0.646 120.918 120.400 -0.213 0.000 2.661 294 D HA 0.172 4.812 4.640 0.001 0.000 0.228 294 D C 0.043 176.263 176.300 -0.133 0.000 1.210 294 D CA -0.683 53.215 54.000 -0.170 0.000 0.826 294 D CB 0.591 41.333 40.800 -0.096 0.000 1.542 294 D HN 0.218 nan 8.370 nan 0.000 0.447 295 W N 1.284 122.558 121.300 -0.044 0.000 2.364 295 W HA -0.163 4.498 4.660 0.001 0.000 0.281 295 W C 2.288 178.789 176.519 -0.029 0.000 1.219 295 W CA 1.303 58.629 57.345 -0.032 0.000 1.220 295 W CB -0.066 29.378 29.460 -0.027 0.000 1.127 295 W HN 0.492 nan 8.180 nan 0.000 0.556 296 S N -0.692 115.112 115.700 0.173 0.000 2.595 296 S HA -0.138 4.333 4.470 0.001 0.000 0.235 296 S C 0.951 175.585 174.600 0.057 0.000 0.974 296 S CA 1.161 59.420 58.200 0.098 0.000 0.942 296 S CB -0.400 62.834 63.200 0.057 0.000 0.766 296 S HN 0.187 nan 8.310 nan 0.000 0.536 297 D N 1.982 122.402 120.400 0.033 0.000 2.378 297 D HA 0.270 4.911 4.640 0.001 0.000 0.227 297 D C 1.443 177.761 176.300 0.030 0.000 1.012 297 D CA 0.924 54.929 54.000 0.008 0.000 0.905 297 D CB -0.588 40.188 40.800 -0.040 0.000 0.895 297 D HN 0.610 nan 8.370 nan 0.000 0.532 298 G N 1.388 110.231 108.800 0.071 0.000 2.752 298 G HA2 -0.217 3.744 3.960 0.001 0.000 0.234 298 G HA3 -0.217 3.744 3.960 0.001 0.000 0.234 298 G C -2.435 172.514 174.900 0.081 0.000 1.367 298 G CA -0.895 44.255 45.100 0.083 0.000 0.879 298 G HN 0.120 nan 8.290 nan 0.000 0.563 299 P HA 0.397 nan 4.420 nan 0.000 0.280 299 P C -0.303 177.013 177.300 0.027 0.000 1.244 299 P CA -0.200 62.936 63.100 0.060 0.000 0.784 299 P CB 0.714 32.447 31.700 0.056 0.000 0.913 300 K N 2.436 122.840 120.400 0.007 0.000 2.751 300 K HA 0.083 4.403 4.320 0.001 0.000 0.252 300 K C 1.148 177.749 176.600 0.001 0.000 1.277 300 K CA -0.141 56.144 56.287 -0.002 0.000 1.226 300 K CB -0.581 31.908 32.500 -0.018 0.000 1.658 300 K HN 0.424 nan 8.250 nan 0.000 0.303 301 L N -1.040 120.188 121.223 0.009 0.000 2.265 301 L HA -0.043 4.297 4.340 0.001 0.000 0.215 301 L C 0.550 177.422 176.870 0.003 0.000 1.117 301 L CA 0.780 55.624 54.840 0.007 0.000 0.782 301 L CB -0.578 41.488 42.059 0.012 0.000 0.914 301 L HN 0.252 nan 8.230 nan 0.000 0.441 302 D N 2.555 122.957 120.400 0.003 0.000 3.450 302 D HA -0.225 4.416 4.640 0.001 0.000 0.202 302 D C 0.479 176.779 176.300 -0.000 0.000 1.070 302 D CA 0.885 54.887 54.000 0.002 0.000 0.743 302 D CB 0.443 41.244 40.800 0.001 0.000 1.157 302 D HN 0.668 nan 8.370 nan 0.000 0.557 303 E N 3.856 124.057 120.200 0.001 0.000 2.888 303 E HA -0.105 4.245 4.350 0.001 0.000 0.271 303 E C 1.114 177.713 176.600 -0.001 0.000 1.527 303 E CA -0.117 56.283 56.400 -0.000 0.000 1.700 303 E CB -0.307 29.394 29.700 0.001 0.000 1.410 303 E HN 0.676 nan 8.360 nan 0.000 0.445 304 E N 2.242 122.441 120.200 -0.002 0.000 2.219 304 E HA -0.283 4.068 4.350 0.001 0.000 0.198 304 E C 0.155 176.753 176.600 -0.003 0.000 0.998 304 E CA 1.435 57.834 56.400 -0.002 0.000 0.818 304 E CB -0.188 29.510 29.700 -0.004 0.000 0.741 304 E HN 0.284 nan 8.360 nan 0.000 0.477 305 D N 1.829 122.226 120.400 -0.005 0.000 4.304 305 D HA -0.393 4.248 4.640 0.001 0.000 0.242 305 D C 0.512 176.807 176.300 -0.007 0.000 0.625 305 D CA 2.851 56.847 54.000 -0.006 0.000 0.997 305 D CB -1.774 39.024 40.800 -0.003 0.000 0.459 305 D HN 0.695 nan 8.370 nan 0.000 0.378 306 N N 1.465 120.164 118.700 -0.002 0.000 2.712 306 N HA -0.315 4.425 4.740 0.001 0.000 0.261 306 N C 0.282 175.790 175.510 -0.004 0.000 0.950 306 N CA 1.386 54.437 53.050 0.000 0.000 0.821 306 N CB -0.429 38.060 38.487 0.003 0.000 0.919 306 N HN 0.349 nan 8.380 nan 0.000 0.551 307 E N -0.243 119.952 120.200 -0.008 0.000 2.253 307 E HA -0.189 4.161 4.350 0.001 0.000 0.202 307 E C 0.058 176.650 176.600 -0.014 0.000 1.014 307 E CA 1.347 57.737 56.400 -0.016 0.000 0.823 307 E CB 0.045 29.736 29.700 -0.015 0.000 0.736 307 E HN 0.582 nan 8.360 nan 0.000 0.478 308 E N -0.034 120.168 120.200 0.003 0.000 2.194 308 E HA 0.155 4.506 4.350 0.001 0.000 0.284 308 E C 0.003 176.617 176.600 0.024 0.000 1.035 308 E CA -0.070 56.344 56.400 0.023 0.000 0.836 308 E CB 0.711 30.438 29.700 0.046 0.000 1.070 308 E HN 0.179 nan 8.360 nan 0.000 0.401 309 L N 1.061 122.305 121.223 0.035 0.000 3.193 309 L HA 0.484 4.825 4.340 0.001 0.000 0.305 309 L C -0.056 176.915 176.870 0.168 0.000 1.299 309 L CA -0.639 54.243 54.840 0.070 0.000 0.904 309 L CB 0.199 42.296 42.059 0.063 0.000 1.331 309 L HN -0.036 nan 8.230 nan 0.000 0.588 310 R N -0.233 120.344 120.500 0.128 0.000 2.239 310 R HA 0.456 4.796 4.340 0.001 0.000 0.332 310 R C 0.596 176.904 176.300 0.012 0.000 0.988 310 R CA -0.175 56.014 56.100 0.147 0.000 0.859 310 R CB 1.007 31.428 30.300 0.201 0.000 1.148 310 R HN 0.429 nan 8.270 nan 0.000 0.482 311 C N 2.175 121.352 119.300 -0.204 0.000 1.350 311 C HA -0.378 4.083 4.460 0.001 0.000 0.105 311 C C 1.108 175.972 174.990 -0.209 0.000 0.627 311 C CA 1.891 60.719 59.018 -0.316 0.000 1.058 311 C CB -0.541 27.084 27.740 -0.192 0.000 2.903 311 C HN 1.032 nan 8.230 nan 0.000 0.992 312 N N -2.036 116.516 118.700 -0.246 0.000 3.405 312 N HA 0.038 4.778 4.740 0.001 0.000 0.133 312 N C -0.014 175.204 175.510 -0.487 0.000 1.158 312 N CA 0.776 53.687 53.050 -0.232 0.000 3.146 312 N CB -0.670 37.698 38.487 -0.197 0.000 1.253 312 N HN 0.748 nan 8.380 nan 0.000 0.897 313 I N -0.435 119.775 120.570 -0.600 0.000 3.990 313 I HA 0.081 4.251 4.170 0.001 0.000 0.275 313 I C 1.909 177.667 176.117 -0.598 0.000 1.157 313 I CA 0.467 61.444 61.300 -0.539 0.000 1.338 313 I CB 0.244 38.092 38.000 -0.254 0.000 1.588 313 I HN 0.206 nan 8.210 nan 0.000 0.441 314 C N -0.321 118.770 119.300 -0.348 0.000 2.495 314 C HA 0.263 4.724 4.460 0.001 0.000 0.275 314 C C 1.568 176.535 174.990 -0.037 0.000 1.392 314 C CA -0.495 58.435 59.018 -0.145 0.000 1.766 314 C CB -1.348 26.400 27.740 0.013 0.000 1.933 314 C HN 0.599 nan 8.230 nan 0.000 0.519 315 F N 0.043 120.023 119.950 0.049 0.000 3.006 315 F HA -0.219 4.309 4.527 0.001 0.000 0.289 315 F C 0.957 176.798 175.800 0.068 0.000 0.772 315 F CA 0.199 58.226 58.000 0.045 0.000 1.162 315 F CB -1.705 37.318 39.000 0.038 0.000 1.382 315 F HN 0.579 nan 8.300 nan 0.000 0.406 316 A N -0.843 122.107 122.820 0.216 0.000 2.311 316 A HA 0.624 4.945 4.320 0.001 0.000 0.334 316 A C 0.034 177.770 177.584 0.254 0.000 1.139 316 A CA -0.308 51.858 52.037 0.216 0.000 0.830 316 A CB 0.861 19.965 19.000 0.173 0.000 1.234 316 A HN 0.245 nan 8.150 nan 0.000 0.483 317 Y N 1.333 121.710 120.300 0.128 0.000 2.222 317 Y HA 0.252 4.802 4.550 0.001 0.000 0.290 317 Y C 1.126 177.155 175.900 0.215 0.000 1.123 317 Y CA 1.407 59.570 58.100 0.105 0.000 1.120 317 Y CB 0.045 38.538 38.460 0.056 0.000 1.060 317 Y HN 0.586 nan 8.280 nan 0.000 0.508 318 R N 1.772 122.322 120.500 0.084 0.000 2.295 318 R HA 0.399 4.739 4.340 0.001 0.000 0.324 318 R C -1.197 175.073 176.300 -0.050 0.000 0.968 318 R CA -0.442 55.626 56.100 -0.053 0.000 0.837 318 R CB 0.551 30.875 30.300 0.040 0.000 1.133 318 R HN 0.333 nan 8.270 nan 0.000 0.450 319 L N 2.755 123.859 121.223 -0.198 0.000 2.475 319 L HA 0.101 4.442 4.340 0.001 0.000 0.253 319 L C 0.981 177.781 176.870 -0.116 0.000 1.198 319 L CA -0.583 54.131 54.840 -0.210 0.000 0.814 319 L CB 0.593 42.422 42.059 -0.383 0.000 1.134 319 L HN 0.667 nan 8.230 nan 0.000 0.478 320 D N 1.122 121.470 120.400 -0.088 0.000 2.315 320 D HA -0.110 4.530 4.640 0.001 0.000 0.211 320 D C 1.496 177.765 176.300 -0.052 0.000 0.977 320 D CA 1.289 55.258 54.000 -0.050 0.000 0.894 320 D CB -0.007 40.771 40.800 -0.038 0.000 0.910 320 D HN 0.779 nan 8.370 nan 0.000 0.490 321 G N -1.516 107.233 108.800 -0.083 0.000 3.277 321 G HA2 0.361 4.322 3.960 0.001 0.000 0.243 321 G HA3 0.361 4.322 3.960 0.001 0.000 0.243 321 G C 1.143 175.989 174.900 -0.091 0.000 1.107 321 G CA 0.272 45.327 45.100 -0.074 0.000 0.771 321 G HN 0.352 nan 8.290 nan 0.000 0.544 322 G N 0.086 108.826 108.800 -0.101 0.000 2.143 322 G HA2 -0.251 3.709 3.960 0.001 0.000 0.249 322 G HA3 -0.251 3.709 3.960 0.001 0.000 0.249 322 G C 0.122 174.938 174.900 -0.140 0.000 0.981 322 G CA 0.238 45.277 45.100 -0.101 0.000 0.665 322 G HN 0.519 nan 8.290 nan 0.000 0.528 323 E N -0.541 119.548 120.200 -0.186 0.000 2.413 323 E HA 0.526 4.876 4.350 0.001 0.000 0.263 323 E C 0.379 176.909 176.600 -0.117 0.000 1.015 323 E CA 0.118 56.402 56.400 -0.193 0.000 0.916 323 E CB 1.578 31.104 29.700 -0.290 0.000 0.947 323 E HN 0.261 nan 8.360 nan 0.000 0.440 324 V N 4.164 124.092 119.914 0.023 0.000 2.962 324 V HA 0.350 4.470 4.120 0.001 0.000 0.313 324 V C -2.418 173.579 176.094 -0.161 0.000 1.099 324 V CA -2.261 59.984 62.300 -0.091 0.000 0.971 324 V CB 2.421 34.055 31.823 -0.315 0.000 1.028 324 V HN 0.569 nan 8.190 nan 0.000 0.430 325 P HA 0.259 nan 4.420 nan 0.000 0.267 325 P C 0.229 177.396 177.300 -0.221 0.000 1.328 325 P CA 0.470 63.284 63.100 -0.477 0.000 0.990 325 P CB 0.091 31.526 31.700 -0.442 0.000 1.168 326 L N 1.836 122.946 121.223 -0.188 0.000 2.642 326 L HA 0.143 4.484 4.340 0.001 0.000 0.233 326 L C 0.587 177.401 176.870 -0.093 0.000 1.077 326 L CA 0.002 54.773 54.840 -0.115 0.000 0.879 326 L CB 0.327 42.222 42.059 -0.273 0.000 1.151 326 L HN 0.024 nan 8.230 nan 0.000 0.495 327 V N 0.544 120.239 119.914 -0.365 0.000 2.572 327 V HA 0.181 4.302 4.120 0.001 0.000 0.291 327 V C 0.326 176.019 176.094 -0.668 0.000 1.039 327 V CA 0.388 62.112 62.300 -0.959 0.000 1.055 327 V CB 1.151 32.581 31.823 -0.654 0.000 0.969 327 V HN 0.230 nan 8.190 nan 0.000 0.482 328 S N 2.961 118.229 115.700 -0.719 0.000 2.584 328 S HA 0.360 4.831 4.470 0.001 0.000 0.280 328 S C -0.307 174.241 174.600 -0.086 0.000 1.162 328 S CA -0.723 57.322 58.200 -0.259 0.000 0.951 328 S CB 0.824 63.992 63.200 -0.052 0.000 1.108 328 S HN 1.182 nan 8.310 nan 0.000 0.464 329 C N 2.662 121.904 119.300 -0.096 0.000 2.633 329 C HA 0.516 4.976 4.460 0.001 0.000 0.345 329 C C 1.671 176.694 174.990 0.056 0.000 1.384 329 C CA 0.049 59.066 59.018 -0.001 0.000 2.418 329 C CB -0.553 27.160 27.740 -0.044 0.000 2.425 329 C HN 0.876 nan 8.230 nan 0.000 0.705 330 D N 0.415 120.857 120.400 0.070 0.000 2.264 330 D HA -0.034 4.607 4.640 0.001 0.000 0.208 330 D C 0.673 176.996 176.300 0.038 0.000 0.966 330 D CA 1.215 55.256 54.000 0.069 0.000 0.864 330 D CB -0.468 40.364 40.800 0.055 0.000 0.933 330 D HN 0.704 nan 8.370 nan 0.000 0.499 331 N N 0.674 119.385 118.700 0.018 0.000 2.400 331 N HA 0.074 4.814 4.740 0.001 0.000 0.267 331 N C 0.834 176.352 175.510 0.012 0.000 1.208 331 N CA 0.033 53.090 53.050 0.012 0.000 0.951 331 N CB 0.838 39.329 38.487 0.006 0.000 1.227 331 N HN -0.053 nan 8.380 nan 0.000 0.488 332 A N 4.912 127.742 122.820 0.017 0.000 1.986 332 A HA -0.187 4.133 4.320 0.001 0.000 0.220 332 A C 1.694 179.285 177.584 0.011 0.000 1.171 332 A CA 1.406 53.452 52.037 0.016 0.000 0.640 332 A CB -0.233 18.777 19.000 0.017 0.000 0.811 332 A HN 0.795 nan 8.150 nan 0.000 0.451 333 K N -1.379 119.028 120.400 0.012 0.000 2.487 333 K HA 0.091 4.412 4.320 0.001 0.000 0.192 333 K C 0.169 176.779 176.600 0.016 0.000 1.027 333 K CA -0.009 56.286 56.287 0.013 0.000 1.054 333 K CB -0.446 32.063 32.500 0.015 0.000 0.824 333 K HN 0.367 nan 8.250 nan 0.000 0.510 334 C N 2.258 121.563 119.300 0.009 0.000 2.464 334 C HA 0.137 4.598 4.460 0.001 0.000 0.370 334 C C 1.034 176.013 174.990 -0.019 0.000 1.267 334 C CA -0.594 58.427 59.018 0.006 0.000 1.781 334 C CB -0.424 27.307 27.740 -0.015 0.000 2.431 334 C HN 0.197 nan 8.230 nan 0.000 0.556 335 V N 7.686 127.602 119.914 0.003 0.000 2.800 335 V HA 0.131 4.252 4.120 0.001 0.000 0.365 335 V C 0.147 176.178 176.094 -0.106 0.000 1.527 335 V CA 0.117 62.406 62.300 -0.018 0.000 1.623 335 V CB -0.908 30.932 31.823 0.027 0.000 1.407 335 V HN 0.655 nan 8.190 nan 0.000 0.527 336 L N 2.119 123.210 121.223 -0.221 0.000 2.322 336 L HA 0.707 5.048 4.340 0.001 0.000 0.281 336 L C -0.368 176.290 176.870 -0.353 0.000 1.014 336 L CA 0.128 54.685 54.840 -0.472 0.000 0.815 336 L CB 1.358 42.989 42.059 -0.714 0.000 1.247 336 L HN 0.083 nan 8.230 nan 0.000 0.421 337 K N 3.807 123.995 120.400 -0.353 0.000 2.435 337 K HA 0.685 5.005 4.320 0.001 0.000 0.251 337 K C -1.765 174.630 176.600 -0.343 0.000 0.954 337 K CA -0.419 55.698 56.287 -0.283 0.000 0.820 337 K CB 2.069 34.468 32.500 -0.169 0.000 1.292 337 K HN 0.680 nan 8.250 nan 0.000 0.436 338 C N 0.879 119.971 119.300 -0.348 0.000 3.113 338 C HA 0.290 4.750 4.460 0.001 0.000 0.376 338 C C -0.824 173.989 174.990 -0.294 0.000 1.077 338 C CA -0.736 58.076 59.018 -0.344 0.000 1.253 338 C CB 0.840 28.364 27.740 -0.361 0.000 1.637 338 C HN 0.929 nan 8.230 nan 0.000 0.535 339 H N 1.863 120.836 119.070 -0.161 0.000 2.764 339 H HA 0.298 4.854 4.556 0.001 0.000 0.341 339 H C 1.158 176.448 175.328 -0.064 0.000 1.072 339 H CA 0.699 56.673 56.048 -0.124 0.000 1.444 339 H CB 1.153 30.845 29.762 -0.115 0.000 1.458 339 H HN 0.824 nan 8.280 nan 0.000 0.572 340 A N 3.524 126.416 122.820 0.121 0.000 1.908 340 A HA -0.197 4.123 4.320 0.001 0.000 0.218 340 A C 2.283 179.982 177.584 0.191 0.000 1.181 340 A CA 1.959 54.110 52.037 0.189 0.000 0.627 340 A CB -0.715 18.361 19.000 0.127 0.000 0.818 340 A HN 0.563 nan 8.150 nan 0.000 0.445 341 V N -1.098 118.877 119.914 0.102 0.000 2.427 341 V HA -0.288 3.832 4.120 0.001 0.000 0.248 341 V C 2.395 178.528 176.094 0.065 0.000 1.051 341 V CA 1.647 63.988 62.300 0.068 0.000 1.048 341 V CB -1.701 30.118 31.823 -0.006 0.000 0.666 341 V HN 0.641 nan 8.190 nan 0.000 0.456 342 C N -0.187 119.147 119.300 0.056 0.000 2.413 342 C HA 0.021 4.482 4.460 0.001 0.000 0.292 342 C C 1.934 176.921 174.990 -0.004 0.000 1.435 342 C CA 0.826 59.853 59.018 0.016 0.000 1.791 342 C CB -1.510 26.233 27.740 0.004 0.000 1.784 342 C HN 0.548 nan 8.230 nan 0.000 0.548 343 L N -0.272 120.977 121.223 0.043 0.000 3.229 343 L HA 0.126 4.466 4.340 0.001 0.000 0.286 343 L C 2.012 178.996 176.870 0.189 0.000 1.239 343 L CA 0.147 54.993 54.840 0.010 0.000 1.035 343 L CB -0.379 41.558 42.059 -0.203 0.000 1.408 343 L HN 0.319 nan 8.230 nan 0.000 0.593 344 E N 1.043 121.369 120.200 0.210 0.000 2.070 344 E HA -0.280 4.070 4.350 0.001 0.000 0.197 344 E C 1.448 178.194 176.600 0.242 0.000 1.004 344 E CA 1.900 58.454 56.400 0.257 0.000 0.805 344 E CB 0.402 30.188 29.700 0.142 0.000 0.744 344 E HN 0.443 nan 8.360 nan 0.000 0.451 345 E N 0.150 120.449 120.200 0.165 0.000 2.017 345 E HA -0.190 4.160 4.350 0.001 0.000 0.193 345 E C 1.357 178.050 176.600 0.155 0.000 0.997 345 E CA 1.458 57.937 56.400 0.130 0.000 0.804 345 E CB -0.680 29.075 29.700 0.091 0.000 0.757 345 E HN 0.433 nan 8.360 nan 0.000 0.448 346 W N 0.431 121.702 121.300 -0.047 0.000 2.274 346 W HA -0.313 4.347 4.660 0.001 0.000 0.314 346 W C 1.811 178.277 176.519 -0.089 0.000 1.254 346 W CA 2.036 59.306 57.345 -0.124 0.000 1.265 346 W CB -0.518 28.780 29.460 -0.269 0.000 1.141 346 W HN 0.095 nan 8.180 nan 0.000 0.505 347 F N -0.197 119.958 119.950 0.341 0.000 2.259 347 F HA -0.112 4.415 4.527 0.001 0.000 0.298 347 F C 2.315 178.130 175.800 0.025 0.000 1.088 347 F CA 1.554 59.683 58.000 0.215 0.000 1.358 347 F CB -0.274 38.892 39.000 0.277 0.000 1.040 347 F HN -0.197 nan 8.300 nan 0.000 0.505 348 K N -1.124 119.394 120.400 0.197 0.000 2.202 348 K HA -0.040 4.280 4.320 0.001 0.000 0.201 348 K C 1.983 178.583 176.600 0.000 0.000 1.051 348 K CA 1.161 57.498 56.287 0.083 0.000 0.977 348 K CB -0.328 32.217 32.500 0.075 0.000 0.792 348 K HN -0.012 nan 8.250 nan 0.000 0.469 349 T N 1.102 115.637 114.554 -0.032 0.000 3.051 349 T HA -0.048 4.302 4.350 0.001 0.000 0.269 349 T C 1.539 176.140 174.700 -0.165 0.000 1.127 349 T CA 0.651 62.702 62.100 -0.083 0.000 1.107 349 T CB 0.009 68.830 68.868 -0.078 0.000 0.898 349 T HN 0.086 nan 8.240 nan 0.000 0.517 350 L N 0.634 121.714 121.223 -0.238 0.000 2.262 350 L HA 0.477 4.818 4.340 0.001 0.000 0.197 350 L C 1.820 178.590 176.870 -0.167 0.000 1.073 350 L CA 1.147 55.800 54.840 -0.312 0.000 0.800 350 L CB -0.229 41.456 42.059 -0.624 0.000 0.987 350 L HN 0.396 nan 8.230 nan 0.000 0.470 351 M N 0.280 119.824 119.600 -0.094 0.000 2.637 351 M HA 0.264 4.744 4.480 0.001 0.000 0.286 351 M C -0.605 175.678 176.300 -0.029 0.000 1.246 351 M CA -0.616 54.653 55.300 -0.053 0.000 0.978 351 M CB -0.596 31.996 32.600 -0.012 0.000 1.417 351 M HN 0.220 nan 8.290 nan 0.000 0.487 352 D N 1.504 121.884 120.400 -0.034 0.000 2.662 352 D HA 0.087 4.727 4.640 0.001 0.000 0.233 352 D C 1.111 177.403 176.300 -0.013 0.000 1.129 352 D CA 1.512 55.501 54.000 -0.018 0.000 0.851 352 D CB 0.344 41.132 40.800 -0.019 0.000 1.152 352 D HN 0.612 nan 8.370 nan 0.000 0.507 353 G N 4.014 112.809 108.800 -0.009 0.000 5.260 353 G HA2 -0.412 3.549 3.960 0.001 0.000 0.276 353 G HA3 -0.412 3.549 3.960 0.001 0.000 0.276 353 G C 0.129 175.027 174.900 -0.004 0.000 1.357 353 G CA 0.885 45.983 45.100 -0.004 0.000 1.008 353 G HN 0.941 nan 8.290 nan 0.000 0.777 354 K N 2.383 122.778 120.400 -0.009 0.000 2.569 354 K HA 0.283 4.604 4.320 0.001 0.000 0.280 354 K C 0.988 177.585 176.600 -0.005 0.000 0.984 354 K CA 0.811 57.090 56.287 -0.013 0.000 1.064 354 K CB -0.081 32.401 32.500 -0.030 0.000 0.866 354 K HN 0.866 nan 8.250 nan 0.000 0.492 355 T N -0.232 114.328 114.554 0.009 0.000 2.689 355 T HA -0.002 4.348 4.350 0.001 0.000 0.308 355 T C 1.001 175.742 174.700 0.068 0.000 1.021 355 T CA -0.352 61.776 62.100 0.046 0.000 0.973 355 T CB 0.311 69.213 68.868 0.057 0.000 1.113 355 T HN 0.585 nan 8.240 nan 0.000 0.522 356 F N 1.148 121.072 119.950 -0.043 0.000 2.102 356 F HA -0.024 4.504 4.527 0.001 0.000 0.298 356 F C 1.926 177.688 175.800 -0.064 0.000 1.105 356 F CA 1.794 59.767 58.000 -0.045 0.000 1.239 356 F CB -0.430 38.543 39.000 -0.045 0.000 0.991 356 F HN 0.520 nan 8.300 nan 0.000 0.474 357 L N -0.790 120.615 121.223 0.304 0.000 2.376 357 L HA 0.015 4.356 4.340 0.001 0.000 0.219 357 L C 1.651 178.489 176.870 -0.052 0.000 1.133 357 L CA 1.061 55.996 54.840 0.158 0.000 0.816 357 L CB -0.993 41.177 42.059 0.185 0.000 0.933 357 L HN 0.221 nan 8.230 nan 0.000 0.449 358 E N 0.771 120.930 120.200 -0.068 0.000 2.190 358 E HA 0.081 4.431 4.350 0.001 0.000 0.191 358 E C 0.278 176.761 176.600 -0.195 0.000 0.978 358 E CA 0.409 56.747 56.400 -0.104 0.000 0.839 358 E CB 0.426 30.090 29.700 -0.059 0.000 0.787 358 E HN 0.336 nan 8.360 nan 0.000 0.473 359 V N 1.904 121.665 119.914 -0.254 0.000 2.383 359 V HA 0.084 4.205 4.120 0.001 0.000 0.261 359 V C 0.593 176.356 176.094 -0.551 0.000 0.987 359 V CA -0.138 61.957 62.300 -0.341 0.000 0.853 359 V CB 1.164 32.869 31.823 -0.197 0.000 1.095 359 V HN 0.069 nan 8.190 nan 0.000 0.461 360 S N 2.783 118.005 115.700 -0.797 0.000 2.400 360 S HA 0.028 4.498 4.470 0.001 0.000 0.232 360 S C 0.476 174.758 174.600 -0.529 0.000 1.025 360 S CA 1.779 59.363 58.200 -1.026 0.000 0.993 360 S CB -0.105 62.642 63.200 -0.753 0.000 0.808 360 S HN 0.823 nan 8.310 nan 0.000 0.478 361 F N -2.593 117.273 119.950 -0.140 0.000 2.789 361 F HA 0.791 5.318 4.527 0.001 0.000 0.319 361 F C -0.036 175.811 175.800 0.078 0.000 1.168 361 F CA -1.194 56.837 58.000 0.052 0.000 0.934 361 F CB 0.830 39.877 39.000 0.079 0.000 1.375 361 F HN -0.056 nan 8.300 nan 0.000 0.480 362 G N -0.416 108.773 108.800 0.649 0.000 3.086 362 G HA2 0.540 4.501 3.960 0.001 0.000 0.282 362 G HA3 0.540 4.501 3.960 0.001 0.000 0.282 362 G C -2.192 172.971 174.900 0.438 0.000 1.343 362 G CA -1.054 44.313 45.100 0.445 0.000 0.895 362 G HN 0.678 nan 8.290 nan 0.000 0.557 363 Q N -0.413 119.639 119.800 0.420 0.000 2.278 363 Q HA 0.320 4.661 4.340 0.001 0.000 0.257 363 Q C -0.226 175.939 176.000 0.276 0.000 0.928 363 Q CA -0.503 55.456 55.803 0.260 0.000 0.932 363 Q CB 2.005 30.848 28.738 0.174 0.000 1.221 363 Q HN 0.522 nan 8.270 nan 0.000 0.434 364 C N 5.321 124.680 119.300 0.098 0.000 2.523 364 C HA 0.028 4.489 4.460 0.001 0.000 0.406 364 C C -1.166 173.854 174.990 0.050 0.000 1.449 364 C CA -1.057 57.954 59.018 -0.012 0.000 1.588 364 C CB -0.115 27.617 27.740 -0.014 0.000 2.514 364 C HN 0.720 nan 8.230 nan 0.000 0.606 365 P HA 0.039 nan 4.420 nan 0.000 0.237 365 P C 0.678 178.086 177.300 0.180 0.000 1.178 365 P CA 1.364 64.530 63.100 0.110 0.000 0.766 365 P CB -0.025 31.710 31.700 0.057 0.000 0.876 366 F N -1.238 118.652 119.950 -0.100 0.000 2.500 366 F HA 0.062 4.590 4.527 0.001 0.000 0.285 366 F C 2.003 177.774 175.800 -0.047 0.000 1.088 366 F CA 0.329 58.287 58.000 -0.071 0.000 1.432 366 F CB 0.107 39.057 39.000 -0.083 0.000 1.131 366 F HN 0.022 nan 8.300 nan 0.000 0.582 367 C N -1.878 117.504 119.300 0.136 0.000 3.785 367 C HA 0.421 4.882 4.460 0.001 0.000 0.312 367 C C 1.005 176.016 174.990 0.034 0.000 1.566 367 C CA -0.727 58.330 59.018 0.064 0.000 1.837 367 C CB 0.254 28.028 27.740 0.056 0.000 2.826 367 C HN 0.442 nan 8.230 nan 0.000 0.667 368 K N -0.033 120.391 120.400 0.040 0.000 3.610 368 K HA -0.188 4.133 4.320 0.001 0.000 0.283 368 K C 0.737 177.338 176.600 0.000 0.000 1.210 368 K CA 1.458 57.762 56.287 0.028 0.000 1.026 368 K CB -2.560 29.950 32.500 0.016 0.000 1.295 368 K HN 1.004 nan 8.250 nan 0.000 0.468 369 A N 2.222 125.035 122.820 -0.011 0.000 2.346 369 A HA 0.242 4.563 4.320 0.001 0.000 0.255 369 A C 0.338 177.874 177.584 -0.079 0.000 1.113 369 A CA 0.085 52.093 52.037 -0.050 0.000 0.798 369 A CB 0.103 19.084 19.000 -0.030 0.000 1.073 369 A HN 0.224 nan 8.150 nan 0.000 0.502 370 K N -0.407 119.895 120.400 -0.163 0.000 2.448 370 K HA 0.273 4.593 4.320 0.001 0.000 0.278 370 K C -1.001 175.603 176.600 0.006 0.000 1.009 370 K CA -0.141 55.993 56.287 -0.254 0.000 0.995 370 K CB 0.211 32.485 32.500 -0.375 0.000 0.917 370 K HN 0.348 nan 8.250 nan 0.000 0.481 371 L N 2.338 123.657 121.223 0.159 0.000 2.353 371 L HA 0.161 4.502 4.340 0.001 0.000 0.270 371 L C -0.286 176.877 176.870 0.489 0.000 1.003 371 L CA -0.235 54.771 54.840 0.276 0.000 0.862 371 L CB 1.426 43.588 42.059 0.173 0.000 1.221 371 L HN 0.709 nan 8.230 nan 0.000 0.430 372 S N 2.197 118.193 115.700 0.493 0.000 2.575 372 S HA 0.004 4.475 4.470 0.001 0.000 0.295 372 S C 1.427 176.388 174.600 0.602 0.000 1.267 372 S CA 0.508 59.002 58.200 0.489 0.000 1.074 372 S CB 0.285 63.718 63.200 0.390 0.000 0.829 372 S HN 0.866 nan 8.310 nan 0.000 0.497 373 T N 1.691 116.492 114.554 0.411 0.000 3.215 373 T HA -0.016 4.335 4.350 0.001 0.000 0.254 373 T C 1.772 176.652 174.700 0.299 0.000 1.149 373 T CA 0.615 62.967 62.100 0.419 0.000 1.042 373 T CB -0.607 68.388 68.868 0.212 0.000 0.966 373 T HN 0.722 nan 8.240 nan 0.000 0.534 374 S N 0.573 116.489 115.700 0.359 0.000 2.440 374 S HA -0.061 4.409 4.470 0.001 0.000 0.238 374 S C 1.432 175.936 174.600 -0.160 0.000 1.010 374 S CA 0.327 58.614 58.200 0.145 0.000 0.972 374 S CB -1.104 62.099 63.200 0.003 0.000 0.774 374 S HN 0.554 nan 8.310 nan 0.000 0.501 375 F N 2.114 122.016 119.950 -0.079 0.000 2.407 375 F HA 0.242 4.770 4.527 0.001 0.000 0.299 375 F C 2.675 178.137 175.800 -0.563 0.000 1.097 375 F CA 0.434 58.280 58.000 -0.256 0.000 1.422 375 F CB -0.549 38.387 39.000 -0.105 0.000 1.067 375 F HN 0.302 nan 8.300 nan 0.000 0.539 376 A N 0.191 122.628 122.820 -0.640 0.000 2.131 376 A HA -0.079 4.241 4.320 0.001 0.000 0.220 376 A C 2.344 179.796 177.584 -0.220 0.000 1.158 376 A CA 1.380 53.087 52.037 -0.551 0.000 0.665 376 A CB -0.997 17.803 19.000 -0.332 0.000 0.795 376 A HN 0.308 nan 8.150 nan 0.000 0.460 377 A N -0.299 122.420 122.820 -0.169 0.000 2.067 377 A HA 0.056 4.377 4.320 0.001 0.000 0.219 377 A C 1.940 179.461 177.584 -0.105 0.000 1.158 377 A CA 1.186 53.150 52.037 -0.121 0.000 0.661 377 A CB -0.437 18.482 19.000 -0.136 0.000 0.801 377 A HN 0.503 nan 8.150 nan 0.000 0.452 378 L N -0.547 120.616 121.223 -0.100 0.000 2.395 378 L HA 0.040 4.381 4.340 0.001 0.000 0.218 378 L C 1.137 177.973 176.870 -0.057 0.000 1.130 378 L CA -0.084 54.713 54.840 -0.071 0.000 0.826 378 L CB -0.538 41.504 42.059 -0.029 0.000 0.941 378 L HN 0.326 nan 8.230 nan 0.000 0.451 379 L N 0.158 121.346 121.223 -0.058 0.000 2.598 379 L HA 0.047 4.388 4.340 0.001 0.000 0.202 379 L C 1.711 178.559 176.870 -0.036 0.000 1.190 379 L CA 0.577 55.399 54.840 -0.030 0.000 0.869 379 L CB -0.092 41.961 42.059 -0.010 0.000 1.529 379 L HN 0.410 nan 8.230 nan 0.000 0.520 380 N N -1.094 117.590 118.700 -0.027 0.000 1.978 380 N HA -0.301 4.439 4.740 0.001 0.000 0.217 380 N C 0.137 175.628 175.510 -0.031 0.000 0.677 380 N CA 1.948 54.978 53.050 -0.033 0.000 4.021 380 N CB -1.243 37.221 38.487 -0.039 0.000 0.740 380 N HN 0.732 nan 8.380 nan 0.000 0.276 381 D N 0.000 120.380 120.400 -0.034 0.000 6.856 381 D HA 0.000 4.641 4.640 0.001 0.000 0.175 381 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 381 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683