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 3lkh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLG KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAI CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 M N 3.127 122.703 119.600 -0.039 0.000 2.219 2 M HA 0.242 4.721 4.480 -0.002 0.000 0.353 2 M C 1.938 178.137 176.300 -0.167 0.000 1.304 2 M CA 0.157 55.420 55.300 -0.061 0.000 1.115 2 M CB 0.653 33.227 32.600 -0.043 0.000 1.664 2 M HN 1.064 nan 8.290 nan 0.000 0.459 3 S N 3.010 118.553 115.700 -0.262 0.000 2.383 3 S HA -0.112 4.357 4.470 -0.002 0.000 0.229 3 S C 0.136 174.268 174.600 -0.780 0.000 1.030 3 S CA 1.046 58.942 58.200 -0.506 0.000 1.002 3 S CB -0.166 62.645 63.200 -0.647 0.000 0.829 3 S HN 0.642 nan 8.310 nan 0.000 0.467 4 Y N -0.303 119.811 120.300 -0.309 0.000 2.562 4 Y HA 0.598 5.145 4.550 -0.005 0.000 0.345 4 Y C -0.188 175.353 175.900 -0.598 0.000 1.045 4 Y CA -0.992 56.776 58.100 -0.554 0.000 1.028 4 Y CB 2.064 40.018 38.460 -0.844 0.000 1.297 4 Y HN -0.138 nan 8.280 nan 0.000 0.463 5 T N 1.732 115.971 114.554 -0.525 0.000 2.861 5 T HA 0.439 4.787 4.350 -0.002 0.000 0.287 5 T C -1.525 172.862 174.700 -0.521 0.000 1.003 5 T CA -0.750 61.127 62.100 -0.371 0.000 0.977 5 T CB 0.539 69.335 68.868 -0.119 0.000 0.996 5 T HN 0.457 nan 8.240 nan 0.000 0.448 6 W N 1.361 122.714 121.300 0.089 0.000 2.632 6 W HA 0.405 5.062 4.660 -0.005 0.000 0.328 6 W C 1.372 177.919 176.519 0.046 0.000 1.044 6 W CA -0.953 56.427 57.345 0.058 0.000 1.225 6 W CB 1.188 30.667 29.460 0.031 0.000 1.396 6 W HN 0.752 nan 8.180 nan 0.000 0.499 7 T N -1.988 112.730 114.554 0.273 0.000 3.051 7 T HA 0.326 4.675 4.350 -0.002 0.000 0.255 7 T C 1.449 176.232 174.700 0.138 0.000 1.085 7 T CA 0.811 63.008 62.100 0.161 0.000 1.109 7 T CB 0.134 69.075 68.868 0.123 0.000 0.921 7 T HN 1.134 nan 8.240 nan 0.000 0.488 8 G N 1.291 110.185 108.800 0.157 0.000 2.253 8 G HA2 0.029 3.988 3.960 -0.002 0.000 0.209 8 G HA3 0.029 3.988 3.960 -0.002 0.000 0.209 8 G C 0.366 175.301 174.900 0.058 0.000 0.997 8 G CA -0.178 44.973 45.100 0.085 0.000 0.640 8 G HN 1.093 nan 8.290 nan 0.000 0.496 9 A N 1.246 124.112 122.820 0.077 0.000 2.498 9 A HA 0.628 4.946 4.320 -0.002 0.000 0.239 9 A C 0.882 178.487 177.584 0.036 0.000 1.068 9 A CA 0.191 52.260 52.037 0.053 0.000 0.766 9 A CB 0.139 19.177 19.000 0.063 0.000 1.003 9 A HN 0.869 nan 8.150 nan 0.000 0.497 10 L N 1.719 122.946 121.223 0.008 0.000 2.466 10 L HA 0.268 4.607 4.340 -0.002 0.000 0.257 10 L C 0.032 176.893 176.870 -0.015 0.000 1.189 10 L CA -0.378 54.448 54.840 -0.023 0.000 0.813 10 L CB 0.505 42.549 42.059 -0.025 0.000 1.118 10 L HN 0.569 nan 8.230 nan 0.000 0.471 11 I N 1.325 121.866 120.570 -0.047 0.000 2.347 11 I HA 0.045 4.214 4.170 -0.002 0.000 0.294 11 I C 0.565 176.677 176.117 -0.008 0.000 1.090 11 I CA 0.151 61.436 61.300 -0.026 0.000 1.314 11 I CB 0.742 38.704 38.000 -0.062 0.000 1.423 11 I HN 0.636 nan 8.210 nan 0.000 0.503 12 T N 5.058 119.618 114.554 0.010 0.000 2.907 12 T HA 0.571 4.920 4.350 -0.002 0.000 0.284 12 T C -2.505 172.213 174.700 0.030 0.000 1.004 12 T CA -2.047 60.063 62.100 0.017 0.000 1.063 12 T CB 1.541 70.418 68.868 0.016 0.000 0.992 12 T HN 0.160 nan 8.240 nan 0.000 0.483 13 P HA 0.331 nan 4.420 nan 0.000 0.276 13 P C 0.111 177.437 177.300 0.043 0.000 1.244 13 P CA -0.728 62.397 63.100 0.041 0.000 0.801 13 P CB 0.922 32.645 31.700 0.039 0.000 1.006 14 C N 0.787 120.118 119.300 0.052 0.000 2.634 14 C HA 0.562 5.021 4.460 -0.002 0.000 0.268 14 C C 1.019 176.034 174.990 0.042 0.000 1.322 14 C CA 1.079 60.127 59.018 0.049 0.000 1.737 14 C CB -1.046 26.731 27.740 0.062 0.000 1.976 14 C HN 0.742 nan 8.230 nan 0.000 0.547 15 A N -0.901 121.945 122.820 0.044 0.000 2.552 15 A HA 0.664 4.983 4.320 -0.002 0.000 0.308 15 A C -0.958 176.654 177.584 0.047 0.000 1.114 15 A CA 0.162 52.224 52.037 0.042 0.000 0.610 15 A CB -0.566 18.460 19.000 0.043 0.000 1.402 15 A HN 0.715 nan 8.150 nan 0.000 0.563 16 A N -0.025 122.824 122.820 0.048 0.000 2.540 16 A HA 0.501 4.820 4.320 -0.002 0.000 0.239 16 A C -0.094 177.533 177.584 0.072 0.000 1.061 16 A CA 0.614 52.684 52.037 0.055 0.000 0.758 16 A CB -0.442 18.589 19.000 0.053 0.000 0.991 16 A HN 0.538 nan 8.150 nan 0.000 0.502 17 E N 2.151 122.399 120.200 0.080 0.000 2.182 17 E HA 0.262 4.611 4.350 -0.002 0.000 0.258 17 E C -0.959 175.723 176.600 0.136 0.000 0.879 17 E CA -0.749 55.713 56.400 0.103 0.000 0.754 17 E CB 1.274 31.026 29.700 0.087 0.000 1.162 17 E HN 0.610 nan 8.360 nan 0.000 0.419 18 E N 1.432 121.749 120.200 0.194 0.000 2.360 18 E HA 0.020 4.368 4.350 -0.002 0.000 0.269 18 E C 0.404 177.226 176.600 0.371 0.000 1.022 18 E CA 0.034 56.589 56.400 0.258 0.000 0.887 18 E CB 1.752 31.623 29.700 0.285 0.000 0.990 18 E HN 0.494 nan 8.360 nan 0.000 0.426 19 S N 2.411 118.311 115.700 0.332 0.000 2.554 19 S HA 0.124 4.593 4.470 -0.002 0.000 0.227 19 S C 0.260 175.132 174.600 0.454 0.000 1.050 19 S CA 0.173 58.576 58.200 0.338 0.000 0.927 19 S CB 0.489 63.812 63.200 0.205 0.000 0.859 19 S HN 0.306 nan 8.310 nan 0.000 0.494 20 K N 0.339 120.957 120.400 0.363 0.000 2.395 20 K HA 0.560 4.879 4.320 -0.002 0.000 0.245 20 K C -1.415 175.162 176.600 -0.038 0.000 1.017 20 K CA -0.777 55.667 56.287 0.261 0.000 0.852 20 K CB 1.608 34.194 32.500 0.143 0.000 1.311 20 K HN 0.092 nan 8.250 nan 0.000 0.452 21 L N 3.454 124.617 121.223 -0.100 0.000 2.456 21 L HA 0.191 4.530 4.340 -0.002 0.000 0.272 21 L C -1.893 174.801 176.870 -0.293 0.000 1.189 21 L CA -1.212 53.398 54.840 -0.383 0.000 0.846 21 L CB 0.177 42.027 42.059 -0.349 0.000 1.111 21 L HN 0.426 nan 8.230 nan 0.000 0.475 22 P HA 0.165 nan 4.420 nan 0.000 0.274 22 P C -0.715 176.503 177.300 -0.136 0.000 1.231 22 P CA -0.264 62.705 63.100 -0.218 0.000 0.790 22 P CB 0.639 32.188 31.700 -0.252 0.000 0.951 23 I N 2.612 123.150 120.570 -0.053 0.000 2.278 23 I HA 0.211 4.380 4.170 -0.002 0.000 0.296 23 I C 0.613 176.740 176.117 0.017 0.000 1.121 23 I CA 0.287 61.598 61.300 0.018 0.000 1.267 23 I CB -0.715 37.303 38.000 0.030 0.000 1.447 23 I HN 0.167 nan 8.210 nan 0.000 0.509 24 N N 6.648 125.376 118.700 0.047 0.000 2.853 24 N HA 0.423 5.161 4.740 -0.002 0.000 0.258 24 N C -2.119 173.438 175.510 0.079 0.000 1.444 24 N CA -0.985 52.085 53.050 0.034 0.000 0.837 24 N CB 1.822 40.299 38.487 -0.017 0.000 1.489 24 N HN 0.077 nan 8.380 nan 0.000 0.529 25 P HA 0.165 nan 4.420 nan 0.000 0.245 25 P C 1.126 178.455 177.300 0.048 0.000 1.199 25 P CA 0.194 63.318 63.100 0.040 0.000 0.807 25 P CB 1.004 32.713 31.700 0.014 0.000 1.002 26 L N 0.230 121.478 121.223 0.043 0.000 2.131 26 L HA -0.007 4.331 4.340 -0.002 0.000 0.206 26 L C 2.395 179.333 176.870 0.113 0.000 1.087 26 L CA 1.753 56.623 54.840 0.050 0.000 0.767 26 L CB -1.285 40.781 42.059 0.011 0.000 0.917 26 L HN 0.090 nan 8.230 nan 0.000 0.441 27 S N -0.721 115.040 115.700 0.101 0.000 2.461 27 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 27 S C 1.661 176.387 174.600 0.210 0.000 1.005 27 S CA 0.582 58.848 58.200 0.111 0.000 0.942 27 S CB -0.195 63.003 63.200 -0.004 0.000 0.776 27 S HN 0.426 nan 8.310 nan 0.000 0.514 28 N N 0.714 119.538 118.700 0.206 0.000 2.244 28 N HA -0.041 4.698 4.740 -0.002 0.000 0.183 28 N C 1.520 177.060 175.510 0.051 0.000 1.016 28 N CA 1.203 54.310 53.050 0.095 0.000 0.866 28 N CB -0.182 38.311 38.487 0.010 0.000 0.980 28 N HN 0.383 nan 8.380 nan 0.000 0.430 29 S N 0.829 116.568 115.700 0.065 0.000 2.419 29 S HA -0.121 4.348 4.470 -0.002 0.000 0.235 29 S C 1.695 176.350 174.600 0.092 0.000 1.019 29 S CA 0.676 58.898 58.200 0.038 0.000 0.982 29 S CB -0.012 63.229 63.200 0.070 0.000 0.789 29 S HN 0.291 nan 8.310 nan 0.000 0.490 30 L N -0.192 121.121 121.223 0.149 0.000 2.262 30 L HA 0.520 4.858 4.340 -0.002 0.000 0.197 30 L C 0.191 177.154 176.870 0.156 0.000 1.073 30 L CA 1.111 56.074 54.840 0.205 0.000 0.800 30 L CB 0.078 42.038 42.059 -0.164 0.000 0.987 30 L HN 0.296 nan 8.230 nan 0.000 0.470 31 L N -0.844 120.444 121.223 0.108 0.000 2.438 31 L HA 0.415 4.753 4.340 -0.002 0.000 0.270 31 L C 0.597 177.515 176.870 0.080 0.000 0.972 31 L CA -0.365 54.528 54.840 0.089 0.000 0.831 31 L CB 1.603 43.731 42.059 0.114 0.000 1.273 31 L HN 0.034 nan 8.230 nan 0.000 0.405 32 R N 1.410 121.890 120.500 -0.033 0.000 2.128 32 R HA 0.149 4.488 4.340 -0.002 0.000 0.211 32 R C 0.256 176.568 176.300 0.020 0.000 1.067 32 R CA 0.406 56.453 56.100 -0.089 0.000 1.010 32 R CB 0.075 30.376 30.300 0.001 0.000 0.922 32 R HN 0.683 nan 8.270 nan 0.000 0.457 33 H N 0.666 119.738 119.070 0.004 0.000 3.775 33 H HA 0.001 4.555 4.556 -0.003 0.000 0.200 33 H C 0.571 176.001 175.328 0.170 0.000 1.655 33 H CA -0.724 55.357 56.048 0.055 0.000 1.359 33 H CB 0.068 29.866 29.762 0.060 0.000 1.643 33 H HN 0.214 nan 8.280 nan 0.000 0.706 34 H N 1.137 120.297 119.070 0.150 0.000 2.400 34 H HA -0.167 4.387 4.556 -0.003 0.000 0.295 34 H C 1.539 176.941 175.328 0.123 0.000 1.118 34 H CA 1.157 57.271 56.048 0.110 0.000 1.256 34 H CB 0.066 29.867 29.762 0.064 0.000 1.365 34 H HN 0.577 nan 8.280 nan 0.000 0.502 35 N N 0.111 118.950 118.700 0.232 0.000 2.520 35 N HA -0.079 4.659 4.740 -0.002 0.000 0.185 35 N C 1.719 177.341 175.510 0.185 0.000 1.068 35 N CA 0.583 53.734 53.050 0.169 0.000 0.911 35 N CB -0.150 38.399 38.487 0.103 0.000 0.961 35 N HN 0.455 nan 8.380 nan 0.000 0.446 36 M N 0.058 119.785 119.600 0.213 0.000 2.349 36 M HA 0.037 4.516 4.480 -0.002 0.000 0.266 36 M C 0.215 176.678 176.300 0.271 0.000 1.076 36 M CA 0.542 55.973 55.300 0.219 0.000 1.126 36 M CB 0.105 32.834 32.600 0.216 0.000 1.392 36 M HN -0.209 nan 8.290 nan 0.000 0.440 37 V N 1.751 121.822 119.914 0.262 0.000 2.465 37 V HA 0.188 4.307 4.120 -0.002 0.000 0.279 37 V C -0.570 175.744 176.094 0.366 0.000 1.045 37 V CA -0.580 61.873 62.300 0.255 0.000 0.938 37 V CB 0.114 32.068 31.823 0.219 0.000 0.986 37 V HN 0.325 nan 8.190 nan 0.000 0.467 38 Y N 2.556 122.965 120.300 0.183 0.000 2.615 38 Y HA 0.923 5.468 4.550 -0.008 0.000 0.341 38 Y C -0.460 175.410 175.900 -0.049 0.000 1.089 38 Y CA -1.563 56.636 58.100 0.166 0.000 1.049 38 Y CB 1.789 40.332 38.460 0.139 0.000 1.296 38 Y HN 0.667 nan 8.280 nan 0.000 0.470 39 A N 1.608 124.420 122.820 -0.014 0.000 2.343 39 A HA 0.620 4.938 4.320 -0.002 0.000 0.308 39 A C -0.169 177.455 177.584 0.067 0.000 1.092 39 A CA -0.421 51.418 52.037 -0.331 0.000 0.751 39 A CB 0.428 18.954 19.000 -0.789 0.000 1.203 39 A HN 1.124 nan 8.150 nan 0.000 0.452 40 T N 0.504 115.116 114.554 0.097 0.000 2.903 40 T HA 0.505 4.854 4.350 -0.002 0.000 0.314 40 T C 0.492 175.251 174.700 0.099 0.000 1.078 40 T CA 0.591 62.804 62.100 0.187 0.000 1.114 40 T CB 0.521 69.526 68.868 0.229 0.000 0.987 40 T HN 1.606 nan 8.240 nan 0.000 0.548 41 T N -1.982 112.632 114.554 0.099 0.000 2.838 41 T HA 0.497 4.845 4.350 -0.002 0.000 0.292 41 T C 1.403 176.133 174.700 0.050 0.000 1.113 41 T CA -0.242 61.900 62.100 0.071 0.000 1.008 41 T CB 1.211 70.125 68.868 0.076 0.000 1.259 41 T HN 0.805 nan 8.240 nan 0.000 0.520 42 S N 0.148 115.871 115.700 0.039 0.000 2.442 42 S HA -0.139 4.329 4.470 -0.002 0.000 0.236 42 S C 1.760 176.361 174.600 0.001 0.000 1.007 42 S CA 0.505 58.715 58.200 0.017 0.000 0.965 42 S CB -0.749 62.462 63.200 0.018 0.000 0.773 42 S HN 0.729 nan 8.310 nan 0.000 0.504 43 R N 1.640 122.148 120.500 0.013 0.000 2.159 43 R HA -0.032 4.307 4.340 -0.002 0.000 0.237 43 R C 2.169 178.461 176.300 -0.013 0.000 1.131 43 R CA 1.467 57.567 56.100 0.000 0.000 0.982 43 R CB -0.597 29.710 30.300 0.011 0.000 0.868 43 R HN 0.720 nan 8.270 nan 0.000 0.453 44 S N -0.507 115.191 115.700 -0.004 0.000 2.597 44 S HA 0.270 4.738 4.470 -0.002 0.000 0.224 44 S C 1.718 176.295 174.600 -0.039 0.000 0.955 44 S CA 0.100 58.290 58.200 -0.016 0.000 0.933 44 S CB 0.833 64.037 63.200 0.007 0.000 0.788 44 S HN 0.279 nan 8.310 nan 0.000 0.488 45 A N 2.689 125.475 122.820 -0.057 0.000 1.933 45 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 45 A C 2.478 179.958 177.584 -0.173 0.000 1.175 45 A CA 1.895 53.871 52.037 -0.102 0.000 0.628 45 A CB -1.277 17.658 19.000 -0.108 0.000 0.814 45 A HN 0.892 nan 8.150 nan 0.000 0.444 46 S N 0.052 115.651 115.700 -0.169 0.000 2.402 46 S HA -0.080 4.389 4.470 -0.002 0.000 0.229 46 S C 1.859 176.364 174.600 -0.158 0.000 1.021 46 S CA 1.345 59.417 58.200 -0.213 0.000 0.974 46 S CB -0.729 62.370 63.200 -0.168 0.000 0.800 46 S HN 0.464 nan 8.310 nan 0.000 0.484 47 L N 0.744 121.908 121.223 -0.098 0.000 2.046 47 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 47 L C 3.082 179.922 176.870 -0.049 0.000 1.077 47 L CA 1.601 56.405 54.840 -0.060 0.000 0.747 47 L CB -0.500 41.536 42.059 -0.039 0.000 0.896 47 L HN 0.306 nan 8.230 nan 0.000 0.432 48 R N 0.547 121.011 120.500 -0.060 0.000 2.075 48 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 48 R C 2.232 178.494 176.300 -0.063 0.000 1.126 48 R CA 1.566 57.644 56.100 -0.036 0.000 0.963 48 R CB -0.424 29.859 30.300 -0.028 0.000 0.858 48 R HN 0.376 nan 8.270 nan 0.000 0.435 49 Q N 0.009 119.694 119.800 -0.191 0.000 2.135 49 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 49 Q C 1.988 177.948 176.000 -0.067 0.000 0.981 49 Q CA 1.851 57.480 55.803 -0.289 0.000 0.856 49 Q CB -0.119 28.130 28.738 -0.815 0.000 0.902 49 Q HN 0.323 nan 8.270 nan 0.000 0.425 50 K N 0.719 121.087 120.400 -0.053 0.000 2.097 50 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 50 K C 1.896 178.577 176.600 0.135 0.000 1.050 50 K CA 1.051 57.366 56.287 0.047 0.000 0.938 50 K CB 0.099 32.610 32.500 0.018 0.000 0.718 50 K HN 0.111 nan 8.250 nan 0.000 0.442 51 K N 0.454 120.927 120.400 0.123 0.000 2.103 51 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 51 K C 1.841 178.642 176.600 0.336 0.000 1.052 51 K CA 1.248 57.651 56.287 0.194 0.000 0.945 51 K CB 0.085 32.666 32.500 0.135 0.000 0.722 51 K HN 0.081 nan 8.250 nan 0.000 0.443 52 V N -1.509 118.555 119.914 0.250 0.000 3.649 52 V HA 0.093 4.212 4.120 -0.002 0.000 0.275 52 V C 0.200 176.303 176.094 0.015 0.000 1.281 52 V CA 0.008 62.435 62.300 0.212 0.000 1.143 52 V CB -0.100 31.844 31.823 0.201 0.000 0.892 52 V HN -0.044 nan 8.190 nan 0.000 0.441 53 T N 4.303 118.965 114.554 0.179 0.000 2.743 53 T HA 0.746 5.094 4.350 -0.002 0.000 0.292 53 T C -0.792 174.021 174.700 0.188 0.000 0.972 53 T CA -0.020 62.190 62.100 0.182 0.000 0.967 53 T CB 0.469 69.611 68.868 0.457 0.000 0.926 53 T HN 0.617 nan 8.240 nan 0.000 0.459 54 F N -0.215 119.834 119.950 0.165 0.000 2.770 54 F HA 0.578 5.101 4.527 -0.006 0.000 0.313 54 F C -1.180 174.652 175.800 0.053 0.000 1.154 54 F CA -1.664 56.394 58.000 0.097 0.000 0.923 54 F CB 0.584 39.634 39.000 0.082 0.000 1.301 54 F HN 0.199 nan 8.300 nan 0.000 0.449 55 D N 1.130 121.715 120.400 0.309 0.000 2.308 55 D HA 0.379 5.018 4.640 -0.002 0.000 0.251 55 D C -0.644 175.792 176.300 0.227 0.000 1.127 55 D CA -0.070 54.039 54.000 0.180 0.000 0.876 55 D CB 0.906 41.770 40.800 0.107 0.000 1.176 55 D HN 0.531 nan 8.370 nan 0.000 0.446 56 R N 2.510 123.102 120.500 0.155 0.000 2.312 56 R HA 0.464 4.803 4.340 -0.002 0.000 0.311 56 R C -0.724 175.610 176.300 0.057 0.000 1.004 56 R CA -0.586 55.594 56.100 0.134 0.000 0.902 56 R CB 0.763 31.124 30.300 0.101 0.000 1.073 56 R HN 0.320 nan 8.270 nan 0.000 0.457 57 L N 2.835 124.079 121.223 0.036 0.000 2.325 57 L HA 0.502 4.841 4.340 -0.002 0.000 0.281 57 L C -0.445 176.422 176.870 -0.005 0.000 1.004 57 L CA -0.233 54.611 54.840 0.007 0.000 0.823 57 L CB 1.361 43.419 42.059 -0.002 0.000 1.236 57 L HN 0.637 nan 8.230 nan 0.000 0.415 58 Q N 2.388 122.177 119.800 -0.017 0.000 2.347 58 Q HA 0.744 5.083 4.340 -0.002 0.000 0.271 58 Q C -1.915 174.062 176.000 -0.039 0.000 1.064 58 Q CA -0.481 55.306 55.803 -0.026 0.000 0.800 58 Q CB 2.901 31.613 28.738 -0.043 0.000 1.304 58 Q HN 0.428 nan 8.270 nan 0.000 0.438 59 V N 4.983 124.879 119.914 -0.029 0.000 2.569 59 V HA 0.436 4.555 4.120 -0.002 0.000 0.301 59 V C -0.532 175.560 176.094 -0.003 0.000 1.044 59 V CA -0.675 61.606 62.300 -0.032 0.000 0.874 59 V CB 1.546 33.352 31.823 -0.029 0.000 1.002 59 V HN 0.750 nan 8.190 nan 0.000 0.424 60 L N 4.615 125.788 121.223 -0.084 0.000 2.360 60 L HA 0.766 5.104 4.340 -0.002 0.000 0.271 60 L C -0.283 176.597 176.870 0.017 0.000 1.057 60 L CA -0.456 54.290 54.840 -0.157 0.000 0.803 60 L CB 1.762 43.548 42.059 -0.455 0.000 1.207 60 L HN 0.806 nan 8.230 nan 0.000 0.445 61 D N -1.280 119.208 120.400 0.147 0.000 2.758 61 D HA 0.199 4.838 4.640 -0.002 0.000 0.279 61 D C 0.074 176.455 176.300 0.134 0.000 1.111 61 D CA -0.597 53.482 54.000 0.131 0.000 1.109 61 D CB 0.530 41.425 40.800 0.159 0.000 1.428 61 D HN 0.252 nan 8.370 nan 0.000 0.586 62 D N -1.226 119.199 120.400 0.042 0.000 2.123 62 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 62 D C 1.728 178.031 176.300 0.004 0.000 0.992 62 D CA 1.288 55.276 54.000 -0.021 0.000 0.833 62 D CB -0.248 40.473 40.800 -0.132 0.000 0.954 62 D HN 0.394 nan 8.370 nan 0.000 0.455 63 H N -0.840 118.304 119.070 0.123 0.000 2.352 63 H HA -0.161 4.394 4.556 -0.002 0.000 0.299 63 H C 2.017 177.397 175.328 0.088 0.000 1.097 63 H CA 1.156 57.271 56.048 0.110 0.000 1.311 63 H CB -0.644 29.206 29.762 0.146 0.000 1.377 63 H HN 0.311 nan 8.280 nan 0.000 0.504 64 Y N 1.956 122.313 120.300 0.094 0.000 2.114 64 Y HA -0.222 4.327 4.550 -0.003 0.000 0.284 64 Y C 2.660 178.511 175.900 -0.081 0.000 1.143 64 Y CA 1.621 59.638 58.100 -0.139 0.000 1.135 64 Y CB -0.107 38.158 38.460 -0.326 0.000 0.980 64 Y HN -0.036 nan 8.280 nan 0.000 0.499 65 R N 0.073 120.675 120.500 0.170 0.000 2.096 65 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 65 R C 1.740 178.027 176.300 -0.021 0.000 1.127 65 R CA 1.484 57.624 56.100 0.066 0.000 0.968 65 R CB -0.388 29.971 30.300 0.098 0.000 0.861 65 R HN 0.422 nan 8.270 nan 0.000 0.440 66 D N 0.157 120.559 120.400 0.004 0.000 2.097 66 D HA -0.108 4.531 4.640 -0.002 0.000 0.195 66 D C 1.995 178.278 176.300 -0.027 0.000 0.989 66 D CA 1.030 55.032 54.000 0.004 0.000 0.827 66 D CB -0.179 40.651 40.800 0.049 0.000 0.966 66 D HN -0.006 nan 8.370 nan 0.000 0.456 67 V N 1.190 121.067 119.914 -0.061 0.000 2.358 67 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 67 V C 2.446 178.462 176.094 -0.129 0.000 1.047 67 V CA 0.936 63.181 62.300 -0.091 0.000 1.035 67 V CB -0.433 31.312 31.823 -0.129 0.000 0.658 67 V HN 0.135 nan 8.190 nan 0.000 0.452 68 L N 0.399 121.479 121.223 -0.239 0.000 2.042 68 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 68 L C 2.332 179.138 176.870 -0.108 0.000 1.076 68 L CA 2.013 56.717 54.840 -0.227 0.000 0.749 68 L CB -0.743 41.124 42.059 -0.320 0.000 0.893 68 L HN 0.211 nan 8.230 nan 0.000 0.432 69 K N -0.472 119.884 120.400 -0.074 0.000 2.097 69 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 69 K C 1.975 178.559 176.600 -0.027 0.000 1.050 69 K CA 1.728 57.991 56.287 -0.039 0.000 0.938 69 K CB -0.159 32.327 32.500 -0.023 0.000 0.718 69 K HN 0.470 nan 8.250 nan 0.000 0.442 70 E N 0.480 120.668 120.200 -0.020 0.000 2.077 70 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 70 E C 2.010 178.610 176.600 -0.000 0.000 0.989 70 E CA 1.308 57.708 56.400 -0.000 0.000 0.800 70 E CB -0.041 29.669 29.700 0.017 0.000 0.746 70 E HN 0.278 nan 8.360 nan 0.000 0.452 71 M N 0.438 120.033 119.600 -0.009 0.000 2.132 71 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 71 M C 2.063 178.338 176.300 -0.042 0.000 1.065 71 M CA 1.438 56.726 55.300 -0.019 0.000 1.122 71 M CB -0.079 32.507 32.600 -0.024 0.000 1.365 71 M HN -0.063 nan 8.290 nan 0.000 0.411 72 K N 0.311 120.684 120.400 -0.044 0.000 2.148 72 K HA -0.042 4.276 4.320 -0.002 0.000 0.204 72 K C 2.065 178.650 176.600 -0.026 0.000 1.050 72 K CA 1.279 57.543 56.287 -0.039 0.000 0.942 72 K CB -0.267 32.210 32.500 -0.038 0.000 0.724 72 K HN 0.275 nan 8.250 nan 0.000 0.446 73 A N 1.973 124.781 122.820 -0.020 0.000 1.933 73 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 73 A C 1.882 179.457 177.584 -0.015 0.000 1.175 73 A CA 1.533 53.563 52.037 -0.013 0.000 0.628 73 A CB -0.238 18.758 19.000 -0.007 0.000 0.814 73 A HN 0.187 nan 8.150 nan 0.000 0.444 74 K N -0.510 119.877 120.400 -0.020 0.000 2.062 74 K HA 0.059 4.378 4.320 -0.002 0.000 0.205 74 K C 2.323 178.901 176.600 -0.036 0.000 1.051 74 K CA 0.912 57.182 56.287 -0.029 0.000 0.941 74 K CB -0.299 32.179 32.500 -0.038 0.000 0.719 74 K HN 0.408 nan 8.250 nan 0.000 0.440 75 A N 1.650 124.447 122.820 -0.038 0.000 1.978 75 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 75 A C 2.104 179.680 177.584 -0.014 0.000 1.170 75 A CA 2.172 54.191 52.037 -0.029 0.000 0.636 75 A CB -0.747 18.239 19.000 -0.023 0.000 0.810 75 A HN 0.409 nan 8.150 nan 0.000 0.448 76 S N -0.180 115.513 115.700 -0.012 0.000 2.537 76 S HA -0.124 4.345 4.470 -0.002 0.000 0.240 76 S C 1.621 176.217 174.600 -0.006 0.000 0.981 76 S CA 1.723 59.919 58.200 -0.006 0.000 0.948 76 S CB -1.168 62.029 63.200 -0.005 0.000 0.759 76 S HN 0.829 nan 8.310 nan 0.000 0.531 77 T N -0.987 113.560 114.554 -0.012 0.000 3.100 77 T HA 0.274 4.622 4.350 -0.002 0.000 0.253 77 T C 0.471 175.163 174.700 -0.013 0.000 1.118 77 T CA -0.112 61.981 62.100 -0.012 0.000 1.058 77 T CB -0.403 68.456 68.868 -0.015 0.000 0.953 77 T HN 0.184 nan 8.240 nan 0.000 0.515 78 V N 2.014 121.920 119.914 -0.014 0.000 2.546 78 V HA 0.405 4.523 4.120 -0.002 0.000 0.284 78 V C 0.067 176.157 176.094 -0.007 0.000 1.050 78 V CA -0.894 61.397 62.300 -0.015 0.000 0.981 78 V CB 1.287 33.096 31.823 -0.023 0.000 0.990 78 V HN 0.411 nan 8.190 nan 0.000 0.474 79 K N 3.969 124.365 120.400 -0.008 0.000 2.394 79 K HA 0.740 5.059 4.320 -0.002 0.000 0.260 79 K C -0.567 176.030 176.600 -0.004 0.000 0.967 79 K CA -0.409 55.877 56.287 -0.001 0.000 0.855 79 K CB 1.362 33.862 32.500 0.000 0.000 1.101 79 K HN 0.813 nan 8.250 nan 0.000 0.433 80 A N 4.187 127.007 122.820 0.001 0.000 2.324 80 A HA 0.390 4.708 4.320 -0.002 0.000 0.330 80 A C -0.910 176.681 177.584 0.010 0.000 1.165 80 A CA -0.808 51.227 52.037 -0.003 0.000 0.813 80 A CB 0.861 19.855 19.000 -0.010 0.000 1.197 80 A HN 0.837 nan 8.150 nan 0.000 0.484 81 K N 2.051 122.458 120.400 0.013 0.000 2.143 81 K HA 0.515 4.834 4.320 -0.002 0.000 0.272 81 K C -1.001 175.614 176.600 0.025 0.000 1.001 81 K CA -0.625 55.673 56.287 0.018 0.000 0.915 81 K CB 0.992 33.503 32.500 0.018 0.000 1.047 81 K HN 0.532 nan 8.250 nan 0.000 0.458 82 L N 5.186 126.419 121.223 0.017 0.000 2.325 82 L HA 0.236 4.575 4.340 -0.002 0.000 0.284 82 L C -1.139 175.700 176.870 -0.052 0.000 1.089 82 L CA -0.299 54.542 54.840 0.001 0.000 0.836 82 L CB 0.276 42.341 42.059 0.011 0.000 1.184 82 L HN 0.627 nan 8.230 nan 0.000 0.444 83 L N 4.121 125.306 121.223 -0.064 0.000 2.417 83 L HA 0.370 4.709 4.340 -0.002 0.000 0.268 83 L C 0.800 177.561 176.870 -0.183 0.000 1.158 83 L CA 0.517 55.302 54.840 -0.092 0.000 0.819 83 L CB 1.110 43.124 42.059 -0.075 0.000 1.112 83 L HN 0.885 nan 8.230 nan 0.000 0.458 84 S N 2.148 117.750 115.700 -0.163 0.000 2.624 84 S HA 0.315 4.783 4.470 -0.002 0.000 0.263 84 S C 1.489 175.957 174.600 -0.219 0.000 1.287 84 S CA -0.604 57.474 58.200 -0.202 0.000 0.990 84 S CB 0.403 63.517 63.200 -0.144 0.000 0.950 84 S HN 0.488 nan 8.310 nan 0.000 0.561 85 I N 1.165 121.591 120.570 -0.241 0.000 2.151 85 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 85 I C 2.449 178.474 176.117 -0.153 0.000 1.080 85 I CA 1.925 63.100 61.300 -0.208 0.000 1.339 85 I CB -0.640 37.244 38.000 -0.194 0.000 1.039 85 I HN 0.696 nan 8.210 nan 0.000 0.409 86 E N 0.902 121.023 120.200 -0.133 0.000 2.058 86 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 86 E C 2.001 178.536 176.600 -0.109 0.000 0.997 86 E CA 1.372 57.708 56.400 -0.108 0.000 0.801 86 E CB -0.390 29.257 29.700 -0.090 0.000 0.746 86 E HN 0.496 nan 8.360 nan 0.000 0.450 87 E N 0.384 120.515 120.200 -0.115 0.000 2.077 87 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 87 E C 2.046 178.551 176.600 -0.159 0.000 0.989 87 E CA 1.077 57.404 56.400 -0.121 0.000 0.800 87 E CB -0.205 29.430 29.700 -0.109 0.000 0.746 87 E HN 0.309 nan 8.360 nan 0.000 0.452 88 A N 0.553 123.276 122.820 -0.161 0.000 1.902 88 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 88 A C 2.383 179.881 177.584 -0.143 0.000 1.181 88 A CA 1.302 53.239 52.037 -0.167 0.000 0.623 88 A CB -0.850 18.066 19.000 -0.139 0.000 0.818 88 A HN 0.393 nan 8.150 nan 0.000 0.443 89 C N -0.741 118.487 119.300 -0.120 0.000 2.425 89 C HA -0.056 4.402 4.460 -0.002 0.000 0.277 89 C C 2.622 177.549 174.990 -0.105 0.000 1.280 89 C CA 1.321 60.280 59.018 -0.099 0.000 1.744 89 C CB -1.046 26.640 27.740 -0.090 0.000 1.989 89 C HN 0.725 nan 8.230 nan 0.000 0.491 90 K N 0.562 120.897 120.400 -0.109 0.000 2.283 90 K HA -0.028 4.291 4.320 -0.002 0.000 0.202 90 K C 1.358 177.904 176.600 -0.091 0.000 1.048 90 K CA 1.011 57.245 56.287 -0.087 0.000 0.948 90 K CB -0.089 32.367 32.500 -0.074 0.000 0.742 90 K HN 0.489 nan 8.250 nan 0.000 0.458 91 L N 0.776 121.897 121.223 -0.169 0.000 2.592 91 L HA 0.081 4.420 4.340 -0.002 0.000 0.227 91 L C 0.190 176.979 176.870 -0.135 0.000 1.127 91 L CA -0.106 54.600 54.840 -0.223 0.000 0.884 91 L CB 0.411 42.205 42.059 -0.442 0.000 1.065 91 L HN -0.054 nan 8.230 nan 0.000 0.457 92 T N 1.859 116.342 114.554 -0.118 0.000 2.794 92 T HA 0.219 4.568 4.350 -0.002 0.000 0.296 92 T C -2.329 172.263 174.700 -0.180 0.000 0.949 92 T CA -1.070 60.963 62.100 -0.111 0.000 1.101 92 T CB 0.934 69.748 68.868 -0.091 0.000 0.905 92 T HN -0.147 nan 8.240 nan 0.000 0.516 93 P HA 0.145 nan 4.420 nan 0.000 0.271 93 P C -1.677 175.406 177.300 -0.360 0.000 1.216 93 P CA -1.511 61.429 63.100 -0.267 0.000 0.771 93 P CB 0.295 31.935 31.700 -0.100 0.000 0.864 94 P HA -0.148 nan 4.420 nan 0.000 0.221 94 P C 0.331 177.247 177.300 -0.641 0.000 1.145 94 P CA 1.733 64.468 63.100 -0.608 0.000 0.795 94 P CB -0.115 31.131 31.700 -0.756 0.000 0.775 95 H N -1.970 117.019 119.070 -0.134 0.000 2.528 95 H HA 0.264 4.818 4.556 -0.002 0.000 0.282 95 H C 0.741 176.018 175.328 -0.085 0.000 1.097 95 H CA -0.343 55.653 56.048 -0.087 0.000 1.121 95 H CB 0.121 29.844 29.762 -0.065 0.000 1.590 95 H HN -0.004 nan 8.280 nan 0.000 0.553 96 S N 1.243 116.912 115.700 -0.052 0.000 2.573 96 S HA 0.335 4.804 4.470 -0.002 0.000 0.277 96 S C 0.714 175.279 174.600 -0.058 0.000 1.346 96 S CA -0.483 57.677 58.200 -0.067 0.000 1.034 96 S CB 0.212 63.367 63.200 -0.074 0.000 0.879 96 S HN 0.514 nan 8.310 nan 0.000 0.528 97 A N 4.498 127.260 122.820 -0.097 0.000 2.546 97 A HA 0.216 4.535 4.320 -0.002 0.000 0.243 97 A C 0.619 178.191 177.584 -0.020 0.000 1.063 97 A CA -0.088 51.913 52.037 -0.060 0.000 0.757 97 A CB -0.226 18.712 19.000 -0.103 0.000 0.991 97 A HN 0.849 nan 8.150 nan 0.000 0.503 98 K N 2.183 122.568 120.400 -0.025 0.000 2.230 98 K HA 0.299 4.617 4.320 -0.002 0.000 0.253 98 K C 0.330 176.860 176.600 -0.116 0.000 1.008 98 K CA 0.056 56.296 56.287 -0.078 0.000 0.910 98 K CB 0.374 32.831 32.500 -0.071 0.000 0.994 98 K HN 0.449 nan 8.250 nan 0.000 0.495 99 S N -0.214 115.290 115.700 -0.327 0.000 2.592 99 S HA 0.040 4.509 4.470 -0.002 0.000 0.271 99 S C 0.908 175.383 174.600 -0.208 0.000 1.326 99 S CA -0.611 57.400 58.200 -0.314 0.000 1.024 99 S CB 0.748 63.443 63.200 -0.843 0.000 0.921 99 S HN 0.782 nan 8.310 nan 0.000 0.527 100 K N 2.390 122.734 120.400 -0.093 0.000 2.504 100 K HA 0.003 4.321 4.320 -0.002 0.000 0.195 100 K C 0.357 176.715 176.600 -0.405 0.000 1.036 100 K CA 1.301 57.459 56.287 -0.216 0.000 0.984 100 K CB -0.279 32.076 32.500 -0.240 0.000 0.788 100 K HN 0.572 nan 8.250 nan 0.000 0.488 101 F N 1.135 120.932 119.950 -0.255 0.000 2.664 101 F HA 0.286 4.811 4.527 -0.003 0.000 0.301 101 F C 1.236 176.986 175.800 -0.083 0.000 1.126 101 F CA 0.381 58.244 58.000 -0.228 0.000 1.373 101 F CB 0.821 39.519 39.000 -0.503 0.000 1.042 101 F HN 0.344 nan 8.300 nan 0.000 0.535 102 G N -0.039 108.742 108.800 -0.031 0.000 2.134 102 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.209 102 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.209 102 G C -0.282 174.702 174.900 0.140 0.000 0.993 102 G CA -0.003 45.127 45.100 0.051 0.000 0.669 102 G HN 0.482 nan 8.290 nan 0.000 0.519 103 Y N -1.931 118.393 120.300 0.039 0.000 2.625 103 Y HA 0.810 5.359 4.550 -0.002 0.000 0.338 103 Y C 0.341 176.264 175.900 0.038 0.000 1.123 103 Y CA -1.152 56.970 58.100 0.036 0.000 1.046 103 Y CB 0.764 39.250 38.460 0.043 0.000 1.299 103 Y HN 0.660 nan 8.280 nan 0.000 0.464 104 G N -0.250 108.610 108.800 0.100 0.000 2.788 104 G HA2 0.532 4.491 3.960 -0.002 0.000 0.293 104 G HA3 0.532 4.491 3.960 -0.002 0.000 0.293 104 G C 0.235 175.199 174.900 0.108 0.000 1.305 104 G CA -0.794 44.319 45.100 0.022 0.000 1.005 104 G HN 1.198 nan 8.290 nan 0.000 0.496 105 A N -0.302 122.531 122.820 0.022 0.000 1.948 105 A HA -0.064 4.255 4.320 -0.002 0.000 0.220 105 A C 2.169 179.723 177.584 -0.050 0.000 1.177 105 A CA 1.997 54.025 52.037 -0.015 0.000 0.636 105 A CB -0.395 18.551 19.000 -0.091 0.000 0.815 105 A HN 0.582 nan 8.150 nan 0.000 0.449 106 K N -0.456 119.907 120.400 -0.062 0.000 2.097 106 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 106 K C 1.289 177.871 176.600 -0.029 0.000 1.050 106 K CA 1.298 57.538 56.287 -0.078 0.000 0.938 106 K CB -0.237 32.219 32.500 -0.074 0.000 0.718 106 K HN 0.486 nan 8.250 nan 0.000 0.442 107 D N 0.706 121.123 120.400 0.029 0.000 2.178 107 D HA -0.111 4.527 4.640 -0.002 0.000 0.202 107 D C 2.018 178.324 176.300 0.009 0.000 0.974 107 D CA 0.797 54.821 54.000 0.040 0.000 0.841 107 D CB -0.150 40.721 40.800 0.120 0.000 0.953 107 D HN -0.059 nan 8.370 nan 0.000 0.478 108 V N 1.516 121.457 119.914 0.044 0.000 2.261 108 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 108 V C 2.446 178.511 176.094 -0.049 0.000 1.047 108 V CA 1.598 63.899 62.300 0.002 0.000 1.015 108 V CB -0.363 31.498 31.823 0.063 0.000 0.642 108 V HN 0.135 nan 8.190 nan 0.000 0.446 109 R N 0.412 120.873 120.500 -0.065 0.000 2.152 109 R HA -0.082 4.256 4.340 -0.002 0.000 0.232 109 R C 1.572 177.829 176.300 -0.071 0.000 1.117 109 R CA 1.188 57.236 56.100 -0.088 0.000 0.981 109 R CB -0.334 29.887 30.300 -0.133 0.000 0.870 109 R HN 0.486 nan 8.270 nan 0.000 0.451 110 N N 0.817 119.482 118.700 -0.058 0.000 2.336 110 N HA 0.100 4.838 4.740 -0.002 0.000 0.189 110 N C -0.024 175.455 175.510 -0.052 0.000 1.113 110 N CA 0.162 53.183 53.050 -0.049 0.000 0.858 110 N CB 0.321 38.785 38.487 -0.038 0.000 0.970 110 N HN 0.110 nan 8.380 nan 0.000 0.471 111 L N 0.902 122.087 121.223 -0.063 0.000 3.677 111 L HA -0.223 4.116 4.340 -0.002 0.000 0.464 111 L C 0.258 177.084 176.870 -0.074 0.000 1.278 111 L CA -0.063 54.731 54.840 -0.075 0.000 0.806 111 L CB -2.610 39.407 42.059 -0.070 0.000 1.610 111 L HN 0.127 nan 8.230 nan 0.000 0.867 112 S N -0.939 114.716 115.700 -0.076 0.000 2.572 112 S HA 0.297 4.766 4.470 -0.002 0.000 0.279 112 S C 1.522 176.067 174.600 -0.091 0.000 1.341 112 S CA -0.081 58.079 58.200 -0.067 0.000 1.043 112 S CB 1.797 64.972 63.200 -0.043 0.000 0.887 112 S HN 0.590 nan 8.310 nan 0.000 0.516 113 S N 2.828 118.490 115.700 -0.064 0.000 2.383 113 S HA -0.241 4.227 4.470 -0.002 0.000 0.229 113 S C 1.871 176.422 174.600 -0.082 0.000 1.030 113 S CA 1.152 59.314 58.200 -0.063 0.000 1.002 113 S CB -0.616 62.562 63.200 -0.036 0.000 0.829 113 S HN 0.869 nan 8.310 nan 0.000 0.467 114 R N 1.219 121.670 120.500 -0.081 0.000 2.090 114 R HA 0.140 4.478 4.340 -0.002 0.000 0.228 114 R C 2.506 178.631 176.300 -0.292 0.000 1.110 114 R CA 1.033 57.081 56.100 -0.088 0.000 0.973 114 R CB -0.730 29.574 30.300 0.006 0.000 0.869 114 R HN 0.510 nan 8.270 nan 0.000 0.440 115 A N 0.372 122.901 122.820 -0.484 0.000 1.858 115 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 115 A C 2.217 179.497 177.584 -0.506 0.000 1.190 115 A CA 1.680 53.124 52.037 -0.989 0.000 0.617 115 A CB -0.739 17.907 19.000 -0.590 0.000 0.827 115 A HN 0.203 nan 8.150 nan 0.000 0.443 116 V N 1.078 120.828 119.914 -0.274 0.000 2.392 116 V HA -0.275 3.844 4.120 -0.002 0.000 0.249 116 V C 2.369 178.386 176.094 -0.128 0.000 1.059 116 V CA 2.124 64.321 62.300 -0.172 0.000 1.051 116 V CB -1.038 30.710 31.823 -0.126 0.000 0.658 116 V HN 0.547 nan 8.190 nan 0.000 0.455 117 N N -0.742 117.895 118.700 -0.105 0.000 2.104 117 N HA -0.196 4.542 4.740 -0.002 0.000 0.190 117 N C 1.885 177.384 175.510 -0.017 0.000 1.024 117 N CA 1.692 54.714 53.050 -0.045 0.000 0.853 117 N CB -0.411 38.067 38.487 -0.015 0.000 1.008 117 N HN 0.669 nan 8.380 nan 0.000 0.424 118 H N 0.417 119.393 119.070 -0.157 0.000 2.333 118 H HA 0.044 4.599 4.556 -0.003 0.000 0.302 118 H C 2.195 177.464 175.328 -0.098 0.000 1.075 118 H CA 0.975 56.943 56.048 -0.134 0.000 1.348 118 H CB 0.097 29.824 29.762 -0.057 0.000 1.393 118 H HN 0.099 nan 8.280 nan 0.000 0.509 119 I N 0.657 121.117 120.570 -0.182 0.000 2.151 119 I HA -0.318 3.850 4.170 -0.002 0.000 0.243 119 I C 2.936 178.995 176.117 -0.097 0.000 1.080 119 I CA 1.528 62.735 61.300 -0.156 0.000 1.339 119 I CB -0.291 37.643 38.000 -0.110 0.000 1.039 119 I HN 0.236 nan 8.210 nan 0.000 0.409 120 R N 0.993 121.445 120.500 -0.080 0.000 2.081 120 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 120 R C 2.511 178.820 176.300 0.015 0.000 1.131 120 R CA 2.006 58.097 56.100 -0.016 0.000 0.960 120 R CB -0.259 30.021 30.300 -0.034 0.000 0.856 120 R HN 0.468 nan 8.270 nan 0.000 0.436 121 S N -0.346 115.323 115.700 -0.051 0.000 2.383 121 S HA -0.072 4.396 4.470 -0.002 0.000 0.227 121 S C 2.039 176.584 174.600 -0.091 0.000 1.026 121 S CA 1.194 59.363 58.200 -0.052 0.000 0.981 121 S CB -0.388 62.786 63.200 -0.042 0.000 0.818 121 S HN 0.169 nan 8.310 nan 0.000 0.472 122 V N 0.966 120.764 119.914 -0.193 0.000 2.295 122 V HA -0.143 3.975 4.120 -0.002 0.000 0.246 122 V C 2.248 178.317 176.094 -0.041 0.000 1.049 122 V CA 1.907 64.091 62.300 -0.192 0.000 1.024 122 V CB -1.060 30.578 31.823 -0.307 0.000 0.648 122 V HN 0.708 nan 8.190 nan 0.000 0.447 123 W N 1.120 122.332 121.300 -0.146 0.000 2.333 123 W HA -0.204 4.454 4.660 -0.003 0.000 0.316 123 W C 2.396 178.867 176.519 -0.080 0.000 1.215 123 W CA 2.194 59.480 57.345 -0.099 0.000 1.278 123 W CB -0.152 29.257 29.460 -0.085 0.000 1.154 123 W HN 0.366 nan 8.180 nan 0.000 0.486 124 E N 0.011 120.253 120.200 0.070 0.000 2.085 124 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 124 E C 1.625 178.164 176.600 -0.102 0.000 0.994 124 E CA 1.985 58.375 56.400 -0.017 0.000 0.801 124 E CB -0.485 29.230 29.700 0.025 0.000 0.743 124 E HN 0.296 nan 8.360 nan 0.000 0.453 125 D N 0.303 120.643 120.400 -0.099 0.000 2.178 125 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 125 D C 1.892 178.098 176.300 -0.157 0.000 0.974 125 D CA 0.594 54.530 54.000 -0.105 0.000 0.841 125 D CB 0.053 40.803 40.800 -0.084 0.000 0.953 125 D HN 0.070 nan 8.370 nan 0.000 0.478 126 L N -0.003 121.078 121.223 -0.237 0.000 2.131 126 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 126 L C 2.192 178.876 176.870 -0.310 0.000 1.092 126 L CA 0.604 55.262 54.840 -0.303 0.000 0.759 126 L CB -0.251 41.533 42.059 -0.458 0.000 0.903 126 L HN 0.256 nan 8.230 nan 0.000 0.435 127 L N -1.394 119.634 121.223 -0.326 0.000 2.209 127 L HA -0.055 4.283 4.340 -0.002 0.000 0.207 127 L C 2.380 179.163 176.870 -0.145 0.000 1.094 127 L CA 0.650 55.344 54.840 -0.243 0.000 0.790 127 L CB -0.428 41.493 42.059 -0.230 0.000 0.932 127 L HN 0.202 nan 8.230 nan 0.000 0.447 128 E N -0.378 119.750 120.200 -0.120 0.000 2.230 128 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 128 E C 0.107 176.665 176.600 -0.071 0.000 0.987 128 E CA 0.516 56.869 56.400 -0.077 0.000 0.841 128 E CB 0.257 29.923 29.700 -0.057 0.000 0.783 128 E HN 0.242 nan 8.360 nan 0.000 0.481 129 D N 0.302 120.651 120.400 -0.085 0.000 2.505 129 D HA 0.055 4.694 4.640 -0.002 0.000 0.250 129 D C 0.443 176.693 176.300 -0.083 0.000 1.164 129 D CA -0.171 53.788 54.000 -0.069 0.000 0.870 129 D CB 1.300 42.067 40.800 -0.055 0.000 1.160 129 D HN -0.102 nan 8.370 nan 0.000 0.549 130 T N 0.304 114.816 114.554 -0.070 0.000 3.086 130 T HA 0.077 4.426 4.350 -0.002 0.000 0.250 130 T C 0.970 175.635 174.700 -0.057 0.000 1.074 130 T CA 0.441 62.497 62.100 -0.073 0.000 0.988 130 T CB 0.116 68.948 68.868 -0.060 0.000 0.988 130 T HN 0.563 nan 8.240 nan 0.000 0.530 131 E N 0.226 120.399 120.200 -0.046 0.000 2.489 131 E HA 0.134 4.483 4.350 -0.002 0.000 0.208 131 E C -0.125 176.464 176.600 -0.018 0.000 0.814 131 E CA -0.241 56.141 56.400 -0.030 0.000 1.348 131 E CB -0.218 29.469 29.700 -0.022 0.000 1.334 131 E HN 0.195 nan 8.360 nan 0.000 0.672 132 T N 4.746 119.289 114.554 -0.019 0.000 2.792 132 T HA 0.131 4.480 4.350 -0.002 0.000 0.286 132 T C -2.443 172.256 174.700 -0.002 0.000 0.970 132 T CA -0.770 61.328 62.100 -0.003 0.000 1.187 132 T CB 0.548 69.415 68.868 -0.001 0.000 0.915 132 T HN 0.079 nan 8.240 nan 0.000 0.529 133 P HA 0.142 nan 4.420 nan 0.000 0.265 133 P C -0.166 177.133 177.300 -0.002 0.000 1.193 133 P CA -0.091 63.020 63.100 0.018 0.000 0.765 133 P CB 0.337 32.083 31.700 0.077 0.000 0.823 134 I N 2.470 123.023 120.570 -0.028 0.000 2.365 134 I HA 0.122 4.291 4.170 -0.002 0.000 0.291 134 I C 0.926 177.030 176.117 -0.021 0.000 1.004 134 I CA -0.403 60.885 61.300 -0.020 0.000 1.311 134 I CB 0.653 38.631 38.000 -0.037 0.000 1.401 134 I HN 0.319 nan 8.210 nan 0.000 0.491 135 D N 4.623 125.026 120.400 0.004 0.000 2.443 135 D HA 0.147 4.785 4.640 -0.002 0.000 0.239 135 D C -0.290 175.988 176.300 -0.036 0.000 1.136 135 D CA 0.349 54.343 54.000 -0.011 0.000 0.879 135 D CB 0.763 41.575 40.800 0.021 0.000 1.195 135 D HN 0.610 nan 8.370 nan 0.000 0.443 136 T N -0.535 113.970 114.554 -0.082 0.000 2.906 136 T HA 0.628 4.977 4.350 -0.002 0.000 0.295 136 T C -0.351 174.221 174.700 -0.213 0.000 1.075 136 T CA -0.964 61.050 62.100 -0.143 0.000 1.005 136 T CB 1.573 70.370 68.868 -0.118 0.000 1.136 136 T HN 0.217 nan 8.240 nan 0.000 0.498 137 T N 2.124 116.419 114.554 -0.432 0.000 2.859 137 T HA 0.635 4.984 4.350 -0.002 0.000 0.281 137 T C -0.511 173.945 174.700 -0.406 0.000 1.005 137 T CA -0.654 61.175 62.100 -0.453 0.000 1.025 137 T CB 0.925 69.386 68.868 -0.679 0.000 0.977 137 T HN 0.758 nan 8.240 nan 0.000 0.458 138 I N 3.554 124.030 120.570 -0.156 0.000 2.433 138 I HA 0.569 4.738 4.170 -0.002 0.000 0.292 138 I C -1.210 174.929 176.117 0.037 0.000 1.001 138 I CA -0.866 60.422 61.300 -0.021 0.000 1.119 138 I CB 0.884 38.921 38.000 0.061 0.000 1.289 138 I HN 0.414 nan 8.210 nan 0.000 0.438 139 M N 6.097 125.764 119.600 0.112 0.000 2.593 139 M HA 0.533 5.012 4.480 -0.002 0.000 0.290 139 M C -0.626 175.739 176.300 0.108 0.000 1.244 139 M CA -0.627 54.751 55.300 0.130 0.000 0.857 139 M CB 1.824 34.557 32.600 0.222 0.000 1.738 139 M HN 0.609 nan 8.290 nan 0.000 0.461 140 A N 1.846 124.712 122.820 0.077 0.000 2.301 140 A HA 0.488 4.807 4.320 -0.002 0.000 0.298 140 A C -0.114 177.514 177.584 0.074 0.000 1.185 140 A CA -0.482 51.592 52.037 0.061 0.000 0.830 140 A CB 0.448 19.470 19.000 0.036 0.000 1.112 140 A HN 0.752 nan 8.150 nan 0.000 0.508 141 K N 1.554 122.001 120.400 0.078 0.000 2.249 141 K HA 0.293 4.612 4.320 -0.002 0.000 0.280 141 K C -0.132 176.493 176.600 0.043 0.000 1.033 141 K CA 0.001 56.328 56.287 0.066 0.000 0.946 141 K CB 0.711 33.258 32.500 0.078 0.000 1.005 141 K HN 0.632 nan 8.250 nan 0.000 0.469 142 S N 3.510 119.213 115.700 0.006 0.000 2.422 142 S HA 0.195 4.663 4.470 -0.002 0.000 0.298 142 S C -0.999 173.516 174.600 -0.142 0.000 1.118 142 S CA -0.546 57.626 58.200 -0.046 0.000 1.083 142 S CB 0.392 63.565 63.200 -0.046 0.000 0.971 142 S HN 0.564 nan 8.310 nan 0.000 0.478 143 E N 2.548 122.630 120.200 -0.197 0.000 2.312 143 E HA 0.509 4.858 4.350 -0.002 0.000 0.267 143 E C -1.285 174.831 176.600 -0.807 0.000 0.894 143 E CA -1.027 55.107 56.400 -0.443 0.000 0.773 143 E CB 2.125 31.630 29.700 -0.325 0.000 1.241 143 E HN 0.396 nan 8.360 nan 0.000 0.432 144 V N 2.906 122.169 119.914 -1.085 0.000 2.427 144 V HA 0.495 4.614 4.120 -0.002 0.000 0.286 144 V C -0.867 174.443 176.094 -1.308 0.000 1.034 144 V CA -0.275 61.370 62.300 -1.092 0.000 0.893 144 V CB 0.189 31.475 31.823 -0.896 0.000 0.982 144 V HN 0.499 nan 8.190 nan 0.000 0.452 145 F N 2.430 121.970 119.950 -0.683 0.000 2.692 145 F HA 0.661 5.200 4.527 0.020 0.000 0.320 145 F C -0.006 175.510 175.800 -0.474 0.000 1.123 145 F CA -0.836 56.819 58.000 -0.574 0.000 0.961 145 F CB 1.369 40.001 39.000 -0.615 0.000 1.383 145 F HN 0.557 nan 8.300 nan 0.000 0.483 146 C N 2.624 121.965 119.300 0.068 0.000 2.382 146 C HA 0.824 5.282 4.460 -0.002 0.000 0.327 146 C C 0.057 175.237 174.990 0.316 0.000 1.250 146 C CA -0.732 58.386 59.018 0.167 0.000 1.707 146 C CB 0.109 27.912 27.740 0.105 0.000 2.272 146 C HN 0.833 nan 8.230 nan 0.000 0.506 147 V N 5.453 125.595 119.914 0.380 0.000 3.083 147 V HA 0.164 4.283 4.120 -0.002 0.000 0.303 147 V C 0.631 176.818 176.094 0.155 0.000 1.151 147 V CA 0.533 62.999 62.300 0.276 0.000 1.275 147 V CB -0.207 31.710 31.823 0.156 0.000 0.950 147 V HN 1.202 nan 8.190 nan 0.000 0.506 155 K N 2.423 122.830 120.400 0.011 0.000 2.205 155 K HA 0.353 4.671 4.320 -0.002 0.000 0.279 155 K C -2.083 174.535 176.600 0.030 0.000 1.027 155 K CA -1.515 54.735 56.287 -0.061 0.000 0.932 155 K CB 0.769 33.079 32.500 -0.316 0.000 1.032 155 K HN 0.238 nan 8.250 nan 0.000 0.466 156 P HA 0.115 nan 4.420 nan 0.000 0.278 156 P C -0.957 176.384 177.300 0.069 0.000 1.258 156 P CA -0.652 62.469 63.100 0.035 0.000 0.811 156 P CB 0.751 32.453 31.700 0.004 0.000 1.063 157 A N 2.421 125.288 122.820 0.079 0.000 2.520 157 A HA 0.072 4.390 4.320 -0.002 0.000 0.235 157 A C 0.550 178.180 177.584 0.077 0.000 1.065 157 A CA 0.064 52.157 52.037 0.093 0.000 0.764 157 A CB -0.371 18.671 19.000 0.070 0.000 1.002 157 A HN 0.437 nan 8.150 nan 0.000 0.502 158 R N 0.857 121.418 120.500 0.102 0.000 2.410 158 R HA 0.397 4.735 4.340 -0.002 0.000 0.288 158 R C -0.855 175.499 176.300 0.089 0.000 1.051 158 R CA -0.310 55.850 56.100 0.099 0.000 1.021 158 R CB 0.653 31.027 30.300 0.125 0.000 1.032 158 R HN 0.660 nan 8.270 nan 0.000 0.481 159 L N 5.301 126.574 121.223 0.083 0.000 2.275 159 L HA 0.445 4.783 4.340 -0.002 0.000 0.288 159 L C 0.360 177.311 176.870 0.134 0.000 1.046 159 L CA -0.613 54.277 54.840 0.083 0.000 0.805 159 L CB 0.854 42.936 42.059 0.037 0.000 1.193 159 L HN 0.516 nan 8.230 nan 0.000 0.426 160 I N 1.103 121.771 120.570 0.163 0.000 2.437 160 I HA 0.696 4.864 4.170 -0.002 0.000 0.298 160 I C -0.624 175.645 176.117 0.253 0.000 0.984 160 I CA -0.816 60.620 61.300 0.228 0.000 1.214 160 I CB 1.919 40.071 38.000 0.253 0.000 1.365 160 I HN 0.184 nan 8.210 nan 0.000 0.469 161 V N 6.565 126.635 119.914 0.261 0.000 2.525 161 V HA 0.608 4.727 4.120 -0.002 0.000 0.299 161 V C -0.716 175.516 176.094 0.230 0.000 1.034 161 V CA -0.354 62.036 62.300 0.149 0.000 0.863 161 V CB 1.283 33.186 31.823 0.134 0.000 0.999 161 V HN 0.756 nan 8.190 nan 0.000 0.423 162 F N 4.778 124.778 119.950 0.084 0.000 2.631 162 F HA 0.972 5.497 4.527 -0.004 0.000 0.308 162 F C -3.132 172.716 175.800 0.079 0.000 1.097 162 F CA -2.477 55.574 58.000 0.084 0.000 0.952 162 F CB 1.717 40.763 39.000 0.077 0.000 1.307 162 F HN 0.303 nan 8.300 nan 0.000 0.450 163 P HA 0.239 nan 4.420 nan 0.000 0.287 163 P C -1.182 176.259 177.300 0.235 0.000 1.296 163 P CA -0.243 62.932 63.100 0.125 0.000 0.811 163 P CB 1.251 33.028 31.700 0.127 0.000 1.211 164 D N -0.822 119.692 120.400 0.191 0.000 2.449 164 D HA -0.060 4.578 4.640 -0.002 0.000 0.236 164 D C 1.376 177.819 176.300 0.237 0.000 1.149 164 D CA -0.195 53.949 54.000 0.241 0.000 0.878 164 D CB 0.305 41.289 40.800 0.307 0.000 1.198 164 D HN 0.123 nan 8.370 nan 0.000 0.446 165 L N 3.682 125.033 121.223 0.214 0.000 2.051 165 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 165 L C 2.038 179.046 176.870 0.231 0.000 1.076 165 L CA 2.628 57.577 54.840 0.183 0.000 0.758 165 L CB -1.092 41.027 42.059 0.100 0.000 0.890 165 L HN 0.642 nan 8.230 nan 0.000 0.433 166 G N -1.387 107.608 108.800 0.326 0.000 2.432 166 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.219 166 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.219 166 G C 1.485 176.423 174.900 0.063 0.000 1.135 166 G CA 1.001 46.233 45.100 0.222 0.000 0.767 166 G HN 0.382 nan 8.290 nan 0.000 0.550 167 V N 0.671 120.640 119.914 0.092 0.000 2.379 167 V HA -0.133 3.986 4.120 -0.002 0.000 0.245 167 V C 2.883 179.044 176.094 0.111 0.000 1.044 167 V CA 1.726 64.071 62.300 0.076 0.000 1.036 167 V CB -0.471 31.400 31.823 0.081 0.000 0.664 167 V HN 0.312 nan 8.190 nan 0.000 0.453 168 R N -0.075 120.505 120.500 0.134 0.000 2.103 168 R HA -0.157 4.182 4.340 -0.002 0.000 0.242 168 R C 2.236 178.594 176.300 0.098 0.000 1.142 168 R CA 1.685 57.862 56.100 0.127 0.000 0.960 168 R CB -0.766 29.608 30.300 0.123 0.000 0.858 168 R HN 0.436 nan 8.270 nan 0.000 0.439 169 V N 0.572 120.537 119.914 0.084 0.000 2.295 169 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 169 V C 2.596 178.725 176.094 0.058 0.000 1.049 169 V CA 1.706 64.033 62.300 0.044 0.000 1.024 169 V CB -0.581 31.260 31.823 0.030 0.000 0.648 169 V HN 0.449 nan 8.190 nan 0.000 0.447 170 C N -0.035 119.331 119.300 0.110 0.000 2.413 170 C HA -0.172 4.286 4.460 -0.002 0.000 0.276 170 C C 2.702 177.849 174.990 0.262 0.000 1.248 170 C CA 1.098 60.260 59.018 0.240 0.000 1.742 170 C CB -1.092 26.832 27.740 0.308 0.000 2.017 170 C HN 0.627 nan 8.230 nan 0.000 0.481 171 E N 0.707 121.016 120.200 0.182 0.000 2.097 171 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 171 E C 2.167 178.865 176.600 0.164 0.000 1.000 171 E CA 1.271 57.784 56.400 0.188 0.000 0.804 171 E CB -0.170 29.648 29.700 0.197 0.000 0.740 171 E HN 0.638 nan 8.360 nan 0.000 0.454 172 K N 0.295 120.766 120.400 0.118 0.000 2.032 172 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 172 K C 2.210 178.860 176.600 0.084 0.000 1.048 172 K CA 1.462 57.806 56.287 0.096 0.000 0.927 172 K CB -0.150 32.345 32.500 -0.008 0.000 0.712 172 K HN 0.113 nan 8.250 nan 0.000 0.441 173 M N 0.276 119.895 119.600 0.032 0.000 2.082 173 M HA -0.225 4.253 4.480 -0.002 0.000 0.258 173 M C 2.418 178.756 176.300 0.062 0.000 1.069 173 M CA 1.988 57.248 55.300 -0.066 0.000 1.102 173 M CB -0.353 32.041 32.600 -0.344 0.000 1.336 173 M HN 0.246 nan 8.290 nan 0.000 0.404 174 A N -0.671 122.301 122.820 0.253 0.000 1.930 174 A HA 0.044 4.363 4.320 -0.002 0.000 0.215 174 A C 1.877 179.537 177.584 0.128 0.000 1.176 174 A CA 1.193 53.403 52.037 0.289 0.000 0.632 174 A CB -0.276 18.925 19.000 0.336 0.000 0.819 174 A HN 0.482 nan 8.150 nan 0.000 0.445 175 L N -3.130 118.151 121.223 0.098 0.000 2.781 175 L HA 0.192 4.531 4.340 -0.002 0.000 0.245 175 L C 1.937 178.803 176.870 -0.007 0.000 1.118 175 L CA 0.071 54.908 54.840 -0.005 0.000 0.918 175 L CB -0.061 41.968 42.059 -0.051 0.000 1.246 175 L HN 0.453 nan 8.230 nan 0.000 0.526 176 Y N 1.457 121.729 120.300 -0.046 0.000 2.114 176 Y HA -0.349 4.200 4.550 -0.003 0.000 0.282 176 Y C 2.225 178.091 175.900 -0.057 0.000 1.165 176 Y CA 2.257 60.326 58.100 -0.052 0.000 1.148 176 Y CB 0.046 38.486 38.460 -0.034 0.000 0.972 176 Y HN 0.222 nan 8.280 nan 0.000 0.504 177 D N -0.809 119.579 120.400 -0.020 0.000 2.178 177 D HA -0.154 4.485 4.640 -0.002 0.000 0.202 177 D C 2.187 178.384 176.300 -0.171 0.000 0.974 177 D CA 1.261 55.198 54.000 -0.106 0.000 0.841 177 D CB -0.162 40.643 40.800 0.008 0.000 0.953 177 D HN 0.271 nan 8.370 nan 0.000 0.478 178 V N 0.500 120.319 119.914 -0.159 0.000 2.237 178 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 178 V C 2.754 178.702 176.094 -0.245 0.000 1.046 178 V CA 1.867 64.051 62.300 -0.193 0.000 1.007 178 V CB -0.831 30.831 31.823 -0.267 0.000 0.638 178 V HN 0.323 nan 8.190 nan 0.000 0.445 179 V N -2.119 117.617 119.914 -0.296 0.000 2.688 179 V HA -0.181 3.938 4.120 -0.002 0.000 0.256 179 V C 2.071 177.992 176.094 -0.289 0.000 1.084 179 V CA 2.404 64.540 62.300 -0.273 0.000 1.103 179 V CB -0.685 30.993 31.823 -0.242 0.000 0.688 179 V HN 0.462 nan 8.190 nan 0.000 0.480 180 S N 0.451 115.924 115.700 -0.379 0.000 2.478 180 S HA 0.005 4.474 4.470 -0.002 0.000 0.222 180 S C 1.801 176.272 174.600 -0.215 0.000 1.008 180 S CA 1.327 59.313 58.200 -0.356 0.000 0.928 180 S CB 0.035 62.891 63.200 -0.573 0.000 0.781 180 S HN 0.985 nan 8.310 nan 0.000 0.518 181 T N -1.706 112.727 114.554 -0.202 0.000 3.010 181 T HA 0.276 4.624 4.350 -0.002 0.000 0.253 181 T C 1.534 176.133 174.700 -0.168 0.000 0.939 181 T CA -0.154 61.855 62.100 -0.151 0.000 0.910 181 T CB -0.506 68.300 68.868 -0.104 0.000 1.226 181 T HN 0.197 nan 8.240 nan 0.000 0.508 182 L N 2.065 123.184 121.223 -0.173 0.000 2.056 182 L HA 0.207 4.545 4.340 -0.002 0.000 0.207 182 L C -0.961 175.761 176.870 -0.248 0.000 1.078 182 L CA 1.344 56.094 54.840 -0.151 0.000 0.749 182 L CB -0.694 41.328 42.059 -0.061 0.000 0.901 182 L HN 0.122 nan 8.230 nan 0.000 0.433 183 P HA -0.220 nan 4.420 nan 0.000 0.216 183 P C 1.327 178.204 177.300 -0.705 0.000 1.150 183 P CA 1.416 64.113 63.100 -0.671 0.000 0.837 183 P CB -0.057 30.944 31.700 -1.165 0.000 0.786 184 Q N -0.702 118.740 119.800 -0.597 0.000 2.119 184 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 184 Q C 2.041 177.929 176.000 -0.187 0.000 0.972 184 Q CA 1.605 57.240 55.803 -0.280 0.000 0.847 184 Q CB -0.507 28.159 28.738 -0.121 0.000 0.903 184 Q HN 0.113 nan 8.270 nan 0.000 0.433 185 A N -0.397 122.317 122.820 -0.176 0.000 1.930 185 A HA -0.096 4.222 4.320 -0.002 0.000 0.217 185 A C 2.107 179.616 177.584 -0.125 0.000 1.175 185 A CA 1.244 53.210 52.037 -0.117 0.000 0.627 185 A CB -0.361 18.582 19.000 -0.094 0.000 0.815 185 A HN 0.273 nan 8.150 nan 0.000 0.443 186 V N -0.611 119.194 119.914 -0.181 0.000 2.346 186 V HA -0.164 3.955 4.120 -0.002 0.000 0.244 186 V C 2.352 178.291 176.094 -0.259 0.000 1.037 186 V CA 2.107 64.291 62.300 -0.194 0.000 1.029 186 V CB -0.553 31.142 31.823 -0.213 0.000 0.663 186 V HN 0.570 nan 8.190 nan 0.000 0.454 187 M N -0.968 118.417 119.600 -0.359 0.000 2.382 187 M HA 0.387 4.866 4.480 -0.002 0.000 0.247 187 M C 1.452 177.660 176.300 -0.155 0.000 1.104 187 M CA 0.728 55.769 55.300 -0.430 0.000 1.030 187 M CB 0.438 32.602 32.600 -0.728 0.000 1.424 187 M HN 0.448 nan 8.290 nan 0.000 0.486 188 G N 1.783 110.516 108.800 -0.111 0.000 2.634 188 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.309 188 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.309 188 G C 0.885 175.750 174.900 -0.058 0.000 1.265 188 G CA 0.935 46.006 45.100 -0.047 0.000 0.998 188 G HN 0.530 nan 8.290 nan 0.000 0.551 189 S N -0.754 114.927 115.700 -0.033 0.000 2.474 189 S HA 0.075 4.543 4.470 -0.002 0.000 0.235 189 S C 2.184 176.579 174.600 -0.341 0.000 0.997 189 S CA 1.918 60.032 58.200 -0.143 0.000 0.949 189 S CB -0.089 63.129 63.200 0.030 0.000 0.766 189 S HN 1.008 nan 8.310 nan 0.000 0.517 190 S N 0.368 116.025 115.700 -0.072 0.000 2.522 190 S HA 0.108 4.577 4.470 -0.002 0.000 0.227 190 S C 0.235 174.817 174.600 -0.029 0.000 0.986 190 S CA -0.120 58.097 58.200 0.028 0.000 0.929 190 S CB -0.439 62.929 63.200 0.281 0.000 0.769 190 S HN 0.705 nan 8.310 nan 0.000 0.529 191 Y N 3.315 123.457 120.300 -0.263 0.000 2.640 191 Y HA 0.447 4.995 4.550 -0.003 0.000 0.355 191 Y C 1.265 176.931 175.900 -0.389 0.000 1.088 191 Y CA -1.555 56.369 58.100 -0.294 0.000 1.443 191 Y CB -0.352 37.941 38.460 -0.278 0.000 1.224 191 Y HN 0.064 nan 8.280 nan 0.000 0.516 192 G N 4.323 112.774 108.800 -0.583 0.000 2.422 192 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.218 192 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.218 192 G C 1.149 175.624 174.900 -0.709 0.000 1.146 192 G CA 0.342 45.108 45.100 -0.557 0.000 0.769 192 G HN 0.626 nan 8.290 nan 0.000 0.547 193 F N 1.569 120.933 119.950 -0.977 0.000 2.583 193 F HA -0.017 4.507 4.527 -0.004 0.000 0.297 193 F C 2.861 178.282 175.800 -0.631 0.000 1.131 193 F CA 0.859 58.427 58.000 -0.721 0.000 1.467 193 F CB -0.246 38.443 39.000 -0.518 0.000 1.097 193 F HN 0.440 nan 8.300 nan 0.000 0.586 194 Q N -1.090 118.296 119.800 -0.689 0.000 2.432 194 Q HA -0.087 4.251 4.340 -0.002 0.000 0.205 194 Q C -0.387 175.390 176.000 -0.372 0.000 0.945 194 Q CA 0.622 56.171 55.803 -0.423 0.000 0.924 194 Q CB -0.384 28.098 28.738 -0.428 0.000 1.016 194 Q HN 0.248 nan 8.270 nan 0.000 0.503 195 Y N 2.459 122.654 120.300 -0.176 0.000 2.316 195 Y HA 0.242 4.790 4.550 -0.003 0.000 0.331 195 Y C 0.822 176.622 175.900 -0.167 0.000 1.083 195 Y CA -1.229 56.791 58.100 -0.135 0.000 1.206 195 Y CB 1.129 39.509 38.460 -0.132 0.000 1.195 195 Y HN 0.127 nan 8.280 nan 0.000 0.497 196 S N 3.262 118.987 115.700 0.042 0.000 2.634 196 S HA 0.253 4.722 4.470 -0.002 0.000 0.261 196 S C -1.958 172.592 174.600 -0.082 0.000 1.271 196 S CA -1.025 57.103 58.200 -0.120 0.000 0.985 196 S CB 1.075 64.290 63.200 0.026 0.000 0.968 196 S HN 0.402 nan 8.310 nan 0.000 0.568 197 P HA -0.117 nan 4.420 nan 0.000 0.215 197 P C 1.478 178.744 177.300 -0.057 0.000 1.157 197 P CA 1.472 64.491 63.100 -0.135 0.000 0.863 197 P CB -0.109 31.476 31.700 -0.191 0.000 0.787 198 K N 0.190 120.550 120.400 -0.066 0.000 2.147 198 K HA -0.199 4.119 4.320 -0.002 0.000 0.205 198 K C 1.990 178.581 176.600 -0.016 0.000 1.049 198 K CA 1.508 57.796 56.287 0.002 0.000 0.936 198 K CB -0.781 31.728 32.500 0.015 0.000 0.722 198 K HN 0.141 nan 8.250 nan 0.000 0.446 199 Q N 0.525 120.316 119.800 -0.014 0.000 2.079 199 Q HA -0.108 4.230 4.340 -0.002 0.000 0.200 199 Q C 2.353 178.178 176.000 -0.291 0.000 0.974 199 Q CA 1.545 57.309 55.803 -0.065 0.000 0.840 199 Q CB -0.091 28.712 28.738 0.108 0.000 0.898 199 Q HN 0.396 nan 8.270 nan 0.000 0.430 200 R N 0.279 120.652 120.500 -0.212 0.000 2.075 200 R HA -0.113 4.225 4.340 -0.002 0.000 0.232 200 R C 2.077 178.295 176.300 -0.138 0.000 1.126 200 R CA 1.024 56.977 56.100 -0.246 0.000 0.963 200 R CB -0.077 30.193 30.300 -0.051 0.000 0.858 200 R HN 0.090 nan 8.270 nan 0.000 0.435 201 V N 1.792 121.658 119.914 -0.081 0.000 2.287 201 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 201 V C 2.427 178.462 176.094 -0.098 0.000 1.053 201 V CA 2.338 64.603 62.300 -0.059 0.000 1.027 201 V CB -0.643 31.189 31.823 0.014 0.000 0.646 201 V HN 0.544 nan 8.190 nan 0.000 0.447 202 E N -0.359 119.787 120.200 -0.090 0.000 2.110 202 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 202 E C 2.147 178.681 176.600 -0.108 0.000 0.988 202 E CA 1.625 57.971 56.400 -0.090 0.000 0.804 202 E CB -0.281 29.388 29.700 -0.052 0.000 0.745 202 E HN 0.550 nan 8.360 nan 0.000 0.458 203 F N 1.259 121.032 119.950 -0.295 0.000 2.113 203 F HA -0.074 4.451 4.527 -0.004 0.000 0.297 203 F C 1.927 177.627 175.800 -0.167 0.000 1.103 203 F CA 1.255 59.087 58.000 -0.280 0.000 1.248 203 F CB -0.192 38.496 39.000 -0.521 0.000 0.999 203 F HN -0.002 nan 8.300 nan 0.000 0.475 204 L N -0.732 120.376 121.223 -0.191 0.000 2.017 204 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 204 L C 2.390 179.129 176.870 -0.218 0.000 1.073 204 L CA 1.180 55.892 54.840 -0.214 0.000 0.745 204 L CB -0.897 41.081 42.059 -0.135 0.000 0.894 204 L HN -0.009 nan 8.230 nan 0.000 0.432 205 V N 0.152 119.923 119.914 -0.237 0.000 2.255 205 V HA -0.304 3.814 4.120 -0.002 0.000 0.247 205 V C 2.239 178.239 176.094 -0.156 0.000 1.051 205 V CA 2.076 64.222 62.300 -0.256 0.000 1.018 205 V CB -0.755 30.813 31.823 -0.425 0.000 0.641 205 V HN 0.490 nan 8.190 nan 0.000 0.445 206 N N 0.068 118.656 118.700 -0.186 0.000 2.149 206 N HA -0.143 4.595 4.740 -0.002 0.000 0.188 206 N C 1.896 177.289 175.510 -0.196 0.000 1.019 206 N CA 1.948 54.901 53.050 -0.161 0.000 0.857 206 N CB -0.743 37.662 38.487 -0.137 0.000 0.997 206 N HN 0.486 nan 8.380 nan 0.000 0.426 207 T N 0.542 114.895 114.554 -0.335 0.000 2.746 207 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 207 T C 1.488 176.101 174.700 -0.145 0.000 1.039 207 T CA 0.691 62.590 62.100 -0.335 0.000 1.142 207 T CB -0.234 68.292 68.868 -0.569 0.000 0.866 207 T HN 0.419 nan 8.240 nan 0.000 0.444 208 W N 2.306 123.448 121.300 -0.263 0.000 2.333 208 W HA -0.137 4.521 4.660 -0.003 0.000 0.316 208 W C 1.925 178.357 176.519 -0.146 0.000 1.215 208 W CA 1.288 58.520 57.345 -0.189 0.000 1.278 208 W CB -0.173 29.173 29.460 -0.190 0.000 1.154 208 W HN 0.233 nan 8.180 nan 0.000 0.486 209 K N 0.303 120.707 120.400 0.006 0.000 2.280 209 K HA -0.142 4.177 4.320 -0.002 0.000 0.202 209 K C 2.037 178.570 176.600 -0.112 0.000 1.047 209 K CA 1.574 57.827 56.287 -0.057 0.000 0.942 209 K CB -0.378 32.108 32.500 -0.024 0.000 0.739 209 K HN 0.119 nan 8.250 nan 0.000 0.457 210 S N 0.712 116.333 115.700 -0.131 0.000 2.481 210 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 210 S C 0.655 175.171 174.600 -0.141 0.000 0.996 210 S CA 0.332 58.460 58.200 -0.121 0.000 0.942 210 S CB 0.018 63.150 63.200 -0.113 0.000 0.768 210 S HN 0.038 nan 8.310 nan 0.000 0.520 211 K N 1.533 121.808 120.400 -0.210 0.000 2.098 211 K HA 0.352 4.670 4.320 -0.002 0.000 0.261 211 K C 0.577 177.059 176.600 -0.196 0.000 0.987 211 K CA -0.503 55.653 56.287 -0.218 0.000 0.916 211 K CB 1.014 33.326 32.500 -0.313 0.000 1.039 211 K HN 0.162 nan 8.250 nan 0.000 0.455 212 K N 0.254 120.566 120.400 -0.146 0.000 1.984 212 K HA -0.073 4.246 4.320 -0.002 0.000 0.209 212 K C 0.884 177.408 176.600 -0.128 0.000 1.046 212 K CA 1.093 57.313 56.287 -0.110 0.000 0.934 212 K CB -0.029 32.425 32.500 -0.078 0.000 0.717 212 K HN 0.450 nan 8.250 nan 0.000 0.438 213 C N 3.543 122.761 119.300 -0.137 0.000 2.521 213 C HA 0.390 4.849 4.460 -0.002 0.000 0.291 213 C C -2.718 172.152 174.990 -0.199 0.000 1.074 213 C CA -2.605 56.337 59.018 -0.126 0.000 1.495 213 C CB 0.233 27.939 27.740 -0.058 0.000 1.862 213 C HN 0.237 nan 8.230 nan 0.000 0.418 214 P HA 0.181 nan 4.420 nan 0.000 0.276 214 P C -0.662 176.302 177.300 -0.560 0.000 1.235 214 P CA 0.239 62.872 63.100 -0.777 0.000 0.772 214 P CB 0.977 31.591 31.700 -1.811 0.000 0.871 215 M N 3.205 122.567 119.600 -0.396 0.000 2.326 215 M HA 0.619 5.098 4.480 -0.002 0.000 0.306 215 M C -0.823 175.427 176.300 -0.084 0.000 1.054 215 M CA -0.261 54.888 55.300 -0.251 0.000 0.922 215 M CB 2.252 34.758 32.600 -0.156 0.000 1.632 215 M HN 0.529 nan 8.290 nan 0.000 0.436 216 G N 4.123 112.990 108.800 0.113 0.000 2.642 216 G HA2 0.863 4.821 3.960 -0.002 0.000 0.293 216 G HA3 0.863 4.821 3.960 -0.002 0.000 0.293 216 G C -1.952 173.052 174.900 0.174 0.000 1.341 216 G CA -0.626 44.575 45.100 0.168 0.000 0.916 216 G HN 0.787 nan 8.290 nan 0.000 0.474 217 F N -0.551 119.378 119.950 -0.035 0.000 2.688 217 F HA 0.717 5.242 4.527 -0.005 0.000 0.308 217 F C -0.263 175.533 175.800 -0.006 0.000 1.117 217 F CA -1.350 56.625 58.000 -0.042 0.000 0.976 217 F CB 1.102 40.061 39.000 -0.069 0.000 1.291 217 F HN 0.668 nan 8.300 nan 0.000 0.439 218 S N 1.658 117.459 115.700 0.169 0.000 2.585 218 S HA 0.623 5.091 4.470 -0.002 0.000 0.277 218 S C -1.415 173.395 174.600 0.350 0.000 1.241 218 S CA -0.516 57.766 58.200 0.137 0.000 1.041 218 S CB 1.518 64.766 63.200 0.080 0.000 0.987 218 S HN 0.924 nan 8.310 nan 0.000 0.512 219 Y N 1.327 121.755 120.300 0.213 0.000 2.332 219 Y HA 0.402 4.959 4.550 0.010 0.000 0.326 219 Y C -1.012 175.019 175.900 0.218 0.000 0.978 219 Y CA -0.828 57.457 58.100 0.307 0.000 1.205 219 Y CB 1.319 40.074 38.460 0.491 0.000 1.131 219 Y HN 0.852 nan 8.280 nan 0.000 0.462 220 D N 4.384 124.627 120.400 -0.261 0.000 2.347 220 D HA 0.210 4.849 4.640 -0.002 0.000 0.235 220 D C -0.707 175.462 176.300 -0.219 0.000 1.149 220 D CA 0.067 53.982 54.000 -0.142 0.000 0.850 220 D CB 1.039 41.778 40.800 -0.103 0.000 1.061 220 D HN 0.480 nan 8.370 nan 0.000 0.487 221 T N 4.069 118.688 114.554 0.108 0.000 2.817 221 T HA 0.182 4.530 4.350 -0.002 0.000 0.293 221 T C 0.494 175.298 174.700 0.173 0.000 0.964 221 T CA -0.575 61.665 62.100 0.233 0.000 1.085 221 T CB 0.760 69.966 68.868 0.564 0.000 0.921 221 T HN 0.292 nan 8.240 nan 0.000 0.502 222 R N 2.113 122.671 120.500 0.097 0.000 2.404 222 R HA 0.102 4.441 4.340 -0.002 0.000 0.315 222 R C -0.103 176.312 176.300 0.193 0.000 1.032 222 R CA -0.175 55.978 56.100 0.089 0.000 0.992 222 R CB -0.558 29.741 30.300 -0.003 0.000 0.959 222 R HN 0.948 nan 8.270 nan 0.000 0.428 223 C N 5.670 125.111 119.300 0.235 0.000 3.563 223 C HA -0.175 4.284 4.460 -0.002 0.000 0.284 223 C C 1.456 176.657 174.990 0.351 0.000 1.356 223 C CA 0.194 59.398 59.018 0.310 0.000 2.166 223 C CB -2.960 25.018 27.740 0.396 0.000 1.399 223 C HN 1.019 nan 8.230 nan 0.000 0.583 224 F N 1.950 122.018 119.950 0.198 0.000 2.063 224 F HA -0.243 4.280 4.527 -0.008 0.000 0.298 224 F C 1.966 177.875 175.800 0.182 0.000 1.105 224 F CA 2.541 60.654 58.000 0.190 0.000 1.215 224 F CB -0.031 39.067 39.000 0.164 0.000 0.972 224 F HN 0.463 nan 8.300 nan 0.000 0.483 225 D N -0.393 120.253 120.400 0.410 0.000 2.158 225 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 225 D C 2.509 178.878 176.300 0.114 0.000 0.995 225 D CA 1.790 55.955 54.000 0.276 0.000 0.846 225 D CB -0.645 40.314 40.800 0.265 0.000 0.941 225 D HN 0.449 nan 8.370 nan 0.000 0.456 226 S N -0.487 115.289 115.700 0.127 0.000 2.461 226 S HA -0.112 4.356 4.470 -0.002 0.000 0.228 226 S C 1.979 176.570 174.600 -0.015 0.000 1.005 226 S CA 1.436 59.612 58.200 -0.039 0.000 0.942 226 S CB -0.603 62.505 63.200 -0.153 0.000 0.776 226 S HN 0.357 nan 8.310 nan 0.000 0.514 227 T N 0.095 114.717 114.554 0.113 0.000 3.035 227 T HA 0.142 4.491 4.350 -0.002 0.000 0.268 227 T C 0.639 175.286 174.700 -0.087 0.000 1.109 227 T CA 0.195 62.342 62.100 0.079 0.000 1.119 227 T CB -0.821 68.037 68.868 -0.017 0.000 0.900 227 T HN 0.184 nan 8.240 nan 0.000 0.503 228 V N 4.119 123.945 119.914 -0.148 0.000 2.450 228 V HA 0.270 4.388 4.120 -0.002 0.000 0.281 228 V C 1.230 177.285 176.094 -0.065 0.000 1.019 228 V CA -0.141 62.091 62.300 -0.112 0.000 1.062 228 V CB -0.188 31.609 31.823 -0.045 0.000 0.979 228 V HN 0.723 nan 8.190 nan 0.000 0.477 229 T N 1.402 115.928 114.554 -0.047 0.000 2.824 229 T HA 0.330 4.678 4.350 -0.002 0.000 0.277 229 T C 0.977 175.664 174.700 -0.023 0.000 0.975 229 T CA -0.545 61.533 62.100 -0.038 0.000 0.966 229 T CB 1.249 70.098 68.868 -0.032 0.000 1.054 229 T HN 0.594 nan 8.240 nan 0.000 0.533 230 E N 0.498 120.686 120.200 -0.021 0.000 2.077 230 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 230 E C 2.350 178.952 176.600 0.003 0.000 0.989 230 E CA 1.323 57.721 56.400 -0.003 0.000 0.800 230 E CB -0.474 29.224 29.700 -0.005 0.000 0.746 230 E HN 0.628 nan 8.360 nan 0.000 0.452 231 S N 0.519 116.214 115.700 -0.008 0.000 2.359 231 S HA -0.233 4.236 4.470 -0.002 0.000 0.224 231 S C 1.510 176.116 174.600 0.012 0.000 1.035 231 S CA 1.681 59.878 58.200 -0.006 0.000 1.018 231 S CB -0.398 62.783 63.200 -0.031 0.000 0.876 231 S HN 0.168 nan 8.310 nan 0.000 0.448 232 D N 0.985 121.392 120.400 0.011 0.000 2.123 232 D HA -0.069 4.569 4.640 -0.002 0.000 0.196 232 D C 1.834 178.150 176.300 0.025 0.000 0.992 232 D CA 1.227 55.250 54.000 0.037 0.000 0.833 232 D CB -0.391 40.426 40.800 0.028 0.000 0.954 232 D HN 0.488 nan 8.370 nan 0.000 0.455 233 I N 0.298 120.883 120.570 0.025 0.000 2.439 233 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 233 I C 2.418 178.553 176.117 0.031 0.000 1.139 233 I CA 0.794 62.116 61.300 0.037 0.000 1.438 233 I CB 0.010 38.051 38.000 0.068 0.000 1.085 233 I HN -0.116 nan 8.210 nan 0.000 0.427 234 R N -0.181 120.333 120.500 0.023 0.000 2.119 234 R HA -0.032 4.307 4.340 -0.002 0.000 0.222 234 R C 2.290 178.582 176.300 -0.014 0.000 1.088 234 R CA 0.751 56.860 56.100 0.015 0.000 0.984 234 R CB -0.150 30.160 30.300 0.016 0.000 0.884 234 R HN 0.188 nan 8.270 nan 0.000 0.447 235 V N 1.327 121.235 119.914 -0.011 0.000 2.358 235 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 235 V C 2.344 178.367 176.094 -0.118 0.000 1.047 235 V CA 1.908 64.193 62.300 -0.026 0.000 1.035 235 V CB -0.398 31.451 31.823 0.044 0.000 0.658 235 V HN 0.396 nan 8.190 nan 0.000 0.452 236 E N 0.083 120.188 120.200 -0.158 0.000 2.077 236 E HA -0.289 4.059 4.350 -0.002 0.000 0.193 236 E C 2.272 178.485 176.600 -0.644 0.000 0.989 236 E CA 1.598 57.772 56.400 -0.377 0.000 0.800 236 E CB -0.147 29.387 29.700 -0.276 0.000 0.746 236 E HN 0.690 nan 8.360 nan 0.000 0.452 237 E N 0.360 120.383 120.200 -0.296 0.000 2.077 237 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 237 E C 2.166 178.709 176.600 -0.095 0.000 0.989 237 E CA 1.481 57.816 56.400 -0.109 0.000 0.800 237 E CB -0.125 29.617 29.700 0.070 0.000 0.746 237 E HN 0.317 nan 8.360 nan 0.000 0.452 238 S N 0.398 116.042 115.700 -0.093 0.000 2.400 238 S HA -0.170 4.299 4.470 -0.002 0.000 0.232 238 S C 2.049 176.603 174.600 -0.076 0.000 1.025 238 S CA 1.155 59.322 58.200 -0.056 0.000 0.993 238 S CB -0.562 62.612 63.200 -0.043 0.000 0.808 238 S HN 0.319 nan 8.310 nan 0.000 0.478 239 I N -0.037 120.435 120.570 -0.163 0.000 2.202 239 I HA -0.117 4.051 4.170 -0.002 0.000 0.242 239 I C 2.345 178.438 176.117 -0.039 0.000 1.091 239 I CA 1.326 62.536 61.300 -0.149 0.000 1.368 239 I CB -0.540 37.323 38.000 -0.229 0.000 1.058 239 I HN 0.228 nan 8.210 nan 0.000 0.410 240 Y N 1.018 121.312 120.300 -0.010 0.000 2.207 240 Y HA -0.216 4.332 4.550 -0.003 0.000 0.287 240 Y C 2.630 178.530 175.900 0.001 0.000 1.156 240 Y CA 0.662 58.759 58.100 -0.005 0.000 1.182 240 Y CB -1.047 37.423 38.460 0.017 0.000 0.979 240 Y HN 0.246 nan 8.280 nan 0.000 0.521 241 Q N -1.218 118.669 119.800 0.145 0.000 2.437 241 Q HA -0.118 4.221 4.340 -0.002 0.000 0.210 241 Q C 2.132 178.164 176.000 0.052 0.000 0.972 241 Q CA 0.862 56.717 55.803 0.086 0.000 0.903 241 Q CB -0.680 28.091 28.738 0.056 0.000 0.967 241 Q HN 0.510 nan 8.270 nan 0.000 0.486 242 C N -0.156 119.170 119.300 0.043 0.000 2.500 242 C HA 0.057 4.516 4.460 -0.002 0.000 0.273 242 C C 1.436 176.442 174.990 0.026 0.000 1.428 242 C CA -0.898 58.134 59.018 0.023 0.000 1.766 242 C CB -0.744 27.000 27.740 0.006 0.000 1.817 242 C HN 0.369 nan 8.230 nan 0.000 0.543 243 C N 1.988 121.314 119.300 0.043 0.000 2.657 243 C HA 0.108 4.567 4.460 -0.002 0.000 0.404 243 C C 0.686 175.692 174.990 0.027 0.000 1.291 243 C CA -0.361 58.676 59.018 0.031 0.000 2.218 243 C CB -0.262 27.501 27.740 0.038 0.000 2.687 243 C HN 0.516 nan 8.230 nan 0.000 0.634 244 D N 1.748 122.158 120.400 0.018 0.000 2.371 244 D HA 0.347 4.986 4.640 -0.002 0.000 0.256 244 D C -0.887 175.427 176.300 0.023 0.000 1.193 244 D CA 0.408 54.419 54.000 0.018 0.000 0.881 244 D CB 0.402 41.209 40.800 0.012 0.000 1.143 244 D HN 0.398 nan 8.370 nan 0.000 0.473 245 L N 2.393 123.634 121.223 0.030 0.000 2.388 245 L HA 0.500 4.839 4.340 -0.002 0.000 0.264 245 L C 0.266 177.161 176.870 0.043 0.000 0.998 245 L CA -1.073 53.790 54.840 0.039 0.000 0.817 245 L CB 1.912 44.000 42.059 0.048 0.000 1.338 245 L HN 0.372 nan 8.230 nan 0.000 0.414 246 A N 2.619 125.471 122.820 0.053 0.000 2.483 246 A HA 0.333 4.651 4.320 -0.002 0.000 0.238 246 A C -1.740 175.885 177.584 0.069 0.000 1.070 246 A CA -0.731 51.342 52.037 0.060 0.000 0.770 246 A CB -0.223 18.821 19.000 0.073 0.000 1.008 246 A HN 0.633 nan 8.150 nan 0.000 0.497 247 P HA -0.175 nan 4.420 nan 0.000 0.215 247 P C 0.976 178.309 177.300 0.056 0.000 1.157 247 P CA 1.702 64.830 63.100 0.046 0.000 0.874 247 P CB 0.100 31.823 31.700 0.037 0.000 0.790 248 E N -0.755 119.510 120.200 0.107 0.000 2.204 248 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 248 E C 2.048 178.738 176.600 0.149 0.000 0.989 248 E CA 0.909 57.390 56.400 0.134 0.000 0.824 248 E CB -0.388 29.515 29.700 0.339 0.000 0.756 248 E HN 0.172 nan 8.360 nan 0.000 0.477 249 A N 1.417 124.369 122.820 0.220 0.000 1.897 249 A HA -0.153 4.165 4.320 -0.002 0.000 0.215 249 A C 2.081 179.711 177.584 0.077 0.000 1.181 249 A CA 1.085 53.248 52.037 0.211 0.000 0.620 249 A CB -0.326 18.783 19.000 0.182 0.000 0.821 249 A HN 0.043 nan 8.150 nan 0.000 0.443 250 R N -0.945 119.587 120.500 0.054 0.000 2.091 250 R HA -0.232 4.107 4.340 -0.002 0.000 0.238 250 R C 2.458 178.748 176.300 -0.016 0.000 1.136 250 R CA 2.017 58.133 56.100 0.027 0.000 0.959 250 R CB -0.195 30.120 30.300 0.026 0.000 0.856 250 R HN 0.582 nan 8.270 nan 0.000 0.437 251 Q N 0.011 119.778 119.800 -0.054 0.000 2.079 251 Q HA -0.046 4.292 4.340 -0.002 0.000 0.200 251 Q C 1.768 177.654 176.000 -0.189 0.000 0.974 251 Q CA 2.023 57.758 55.803 -0.114 0.000 0.840 251 Q CB -0.253 28.402 28.738 -0.138 0.000 0.898 251 Q HN 0.390 nan 8.270 nan 0.000 0.430 252 A N 0.199 122.852 122.820 -0.278 0.000 1.902 252 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 252 A C 2.134 179.607 177.584 -0.185 0.000 1.181 252 A CA 1.530 53.336 52.037 -0.385 0.000 0.623 252 A CB -0.743 17.885 19.000 -0.620 0.000 0.818 252 A HN 0.481 nan 8.150 nan 0.000 0.443 253 I N -1.260 119.269 120.570 -0.068 0.000 2.315 253 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 253 I C 2.668 178.788 176.117 0.005 0.000 1.117 253 I CA 1.626 62.937 61.300 0.018 0.000 1.404 253 I CB -0.224 37.830 38.000 0.089 0.000 1.071 253 I HN 0.312 nan 8.210 nan 0.000 0.419 254 R N 0.909 121.394 120.500 -0.024 0.000 2.070 254 R HA -0.125 4.213 4.340 -0.002 0.000 0.233 254 R C 2.374 178.630 176.300 -0.074 0.000 1.137 254 R CA 2.079 58.162 56.100 -0.029 0.000 0.945 254 R CB -0.480 29.799 30.300 -0.036 0.000 0.845 254 R HN 0.130 nan 8.270 nan 0.000 0.430 255 S N 0.316 115.942 115.700 -0.124 0.000 2.348 255 S HA -0.068 4.400 4.470 -0.002 0.000 0.221 255 S C 1.834 176.314 174.600 -0.199 0.000 1.033 255 S CA 1.394 59.503 58.200 -0.153 0.000 1.010 255 S CB -0.314 62.772 63.200 -0.190 0.000 0.891 255 S HN 0.263 nan 8.310 nan 0.000 0.442 256 L N 0.996 122.056 121.223 -0.272 0.000 2.079 256 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 256 L C 2.684 179.195 176.870 -0.598 0.000 1.081 256 L CA 1.217 55.758 54.840 -0.498 0.000 0.752 256 L CB -1.058 40.638 42.059 -0.605 0.000 0.896 256 L HN 0.322 nan 8.230 nan 0.000 0.433 257 T N -0.989 113.403 114.554 -0.270 0.000 2.674 257 T HA -0.165 4.183 4.350 -0.002 0.000 0.265 257 T C 1.791 176.473 174.700 -0.030 0.000 1.039 257 T CA 1.295 63.384 62.100 -0.018 0.000 1.150 257 T CB -0.095 68.840 68.868 0.112 0.000 0.864 257 T HN 0.294 nan 8.240 nan 0.000 0.427 258 E N 0.879 121.047 120.200 -0.054 0.000 2.152 258 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 258 E C 2.353 178.927 176.600 -0.044 0.000 0.983 258 E CA 0.777 57.158 56.400 -0.032 0.000 0.818 258 E CB -0.093 29.588 29.700 -0.031 0.000 0.758 258 E HN 0.466 nan 8.360 nan 0.000 0.467 259 R N -0.469 119.974 120.500 -0.094 0.000 2.189 259 R HA 0.106 4.445 4.340 -0.002 0.000 0.203 259 R C 1.852 178.096 176.300 -0.093 0.000 1.012 259 R CA 0.402 56.452 56.100 -0.084 0.000 1.015 259 R CB 0.261 30.500 30.300 -0.102 0.000 0.938 259 R HN 0.036 nan 8.270 nan 0.000 0.472 260 L N -2.206 118.929 121.223 -0.148 0.000 2.664 260 L HA 0.183 4.522 4.340 -0.002 0.000 0.198 260 L C 1.277 178.183 176.870 0.060 0.000 1.057 260 L CA 0.650 55.429 54.840 -0.102 0.000 0.871 260 L CB -0.174 41.766 42.059 -0.198 0.000 1.364 260 L HN -0.132 nan 8.230 nan 0.000 0.483 261 Y N 1.423 121.731 120.300 0.013 0.000 2.181 261 Y HA -0.084 4.465 4.550 -0.002 0.000 0.288 261 Y C 2.535 178.438 175.900 0.006 0.000 1.146 261 Y CA 1.518 59.635 58.100 0.028 0.000 1.164 261 Y CB -1.261 37.236 38.460 0.062 0.000 0.982 261 Y HN 0.388 nan 8.280 nan 0.000 0.515 262 I N -2.400 118.259 120.570 0.149 0.000 2.676 262 I HA 0.320 4.488 4.170 -0.002 0.000 0.259 262 I C 1.127 177.254 176.117 0.018 0.000 1.194 262 I CA 1.101 62.445 61.300 0.072 0.000 1.473 262 I CB -0.427 37.606 38.000 0.055 0.000 1.096 262 I HN 0.128 nan 8.210 nan 0.000 0.443 263 G N -0.556 108.237 108.800 -0.012 0.000 2.356 263 G HA2 0.461 4.420 3.960 -0.002 0.000 0.288 263 G HA3 0.461 4.420 3.960 -0.002 0.000 0.288 263 G C -0.693 174.060 174.900 -0.244 0.000 1.302 263 G CA -0.305 44.718 45.100 -0.129 0.000 0.887 263 G HN 0.890 nan 8.290 nan 0.000 0.521 264 G N -1.100 107.289 108.800 -0.683 0.000 2.337 264 G HA2 0.680 4.639 3.960 -0.002 0.000 0.298 264 G HA3 0.680 4.639 3.960 -0.002 0.000 0.298 264 G C -3.471 170.786 174.900 -1.072 0.000 1.335 264 G CA 0.266 44.890 45.100 -0.794 0.000 0.875 264 G HN 0.911 nan 8.290 nan 0.000 0.579 265 P HA 0.517 nan 4.420 nan 0.000 0.274 265 P C -0.596 176.600 177.300 -0.174 0.000 1.231 265 P CA -0.233 62.716 63.100 -0.251 0.000 0.790 265 P CB 1.185 32.881 31.700 -0.007 0.000 0.951 266 L N 1.782 122.952 121.223 -0.088 0.000 2.333 266 L HA 0.444 4.783 4.340 -0.002 0.000 0.280 266 L C 0.401 177.271 176.870 -0.001 0.000 1.004 266 L CA -0.254 54.562 54.840 -0.040 0.000 0.820 266 L CB 1.727 43.795 42.059 0.016 0.000 1.247 266 L HN 0.261 nan 8.230 nan 0.000 0.416 267 T N 1.535 116.072 114.554 -0.028 0.000 2.823 267 T HA 0.349 4.698 4.350 -0.002 0.000 0.279 267 T C -0.145 174.543 174.700 -0.021 0.000 0.998 267 T CA -0.821 61.269 62.100 -0.017 0.000 0.994 267 T CB 1.355 70.204 68.868 -0.033 0.000 0.960 267 T HN 0.634 nan 8.240 nan 0.000 0.448 268 N N 0.687 119.390 118.700 0.006 0.000 2.405 268 N HA 0.139 4.878 4.740 -0.002 0.000 0.269 268 N C 1.392 176.902 175.510 -0.001 0.000 1.249 268 N CA -0.478 52.577 53.050 0.008 0.000 0.974 268 N CB 0.106 38.608 38.487 0.024 0.000 1.204 268 N HN 0.448 nan 8.380 nan 0.000 0.565 269 S N -1.174 114.534 115.700 0.012 0.000 2.469 269 S HA -0.111 4.357 4.470 -0.002 0.000 0.238 269 S C 1.013 175.618 174.600 0.008 0.000 0.998 269 S CA 0.706 58.916 58.200 0.017 0.000 0.957 269 S CB -0.450 62.772 63.200 0.037 0.000 0.764 269 S HN 0.628 nan 8.310 nan 0.000 0.514 270 K N 0.588 120.992 120.400 0.007 0.000 2.426 270 K HA 0.255 4.574 4.320 -0.002 0.000 0.193 270 K C 1.248 177.847 176.600 -0.002 0.000 1.028 270 K CA 0.396 56.685 56.287 0.004 0.000 1.047 270 K CB -0.085 32.419 32.500 0.008 0.000 0.821 270 K HN 0.546 nan 8.250 nan 0.000 0.513 271 G N 1.949 110.746 108.800 -0.005 0.000 2.141 271 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.231 271 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.231 271 G C -0.351 174.549 174.900 0.000 0.000 0.984 271 G CA -0.164 44.930 45.100 -0.010 0.000 0.660 271 G HN 0.352 nan 8.290 nan 0.000 0.525 272 Q N -0.102 119.704 119.800 0.010 0.000 2.230 272 Q HA 0.506 4.844 4.340 -0.002 0.000 0.248 272 Q C 0.035 176.054 176.000 0.031 0.000 0.915 272 Q CA -0.861 54.955 55.803 0.021 0.000 0.900 272 Q CB 1.020 29.773 28.738 0.025 0.000 1.229 272 Q HN 0.217 nan 8.270 nan 0.000 0.439 273 N N 0.782 119.506 118.700 0.040 0.000 2.420 273 N HA 0.026 4.764 4.740 -0.002 0.000 0.262 273 N C -0.473 175.087 175.510 0.083 0.000 1.144 273 N CA -0.061 53.021 53.050 0.055 0.000 0.952 273 N CB 0.537 39.058 38.487 0.056 0.000 1.081 273 N HN 0.630 nan 8.380 nan 0.000 0.480 274 C N 2.260 121.624 119.300 0.107 0.000 2.634 274 C HA 0.573 5.032 4.460 -0.002 0.000 0.268 274 C C 1.221 176.362 174.990 0.252 0.000 1.322 274 C CA 0.566 59.696 59.018 0.187 0.000 1.737 274 C CB -1.366 26.510 27.740 0.226 0.000 1.976 274 C HN 0.917 nan 8.230 nan 0.000 0.547 275 G N -1.396 107.487 108.800 0.139 0.000 2.350 275 G HA2 0.293 4.252 3.960 -0.002 0.000 0.276 275 G HA3 0.293 4.252 3.960 -0.002 0.000 0.276 275 G C -2.171 172.749 174.900 0.033 0.000 1.313 275 G CA -0.515 44.622 45.100 0.062 0.000 0.903 275 G HN 0.011 nan 8.290 nan 0.000 0.490 276 Y N 0.720 120.909 120.300 -0.185 0.000 2.425 276 Y HA 0.755 5.303 4.550 -0.003 0.000 0.344 276 Y C 0.282 176.053 175.900 -0.215 0.000 0.969 276 Y CA -0.858 57.151 58.100 -0.153 0.000 1.052 276 Y CB 1.907 40.290 38.460 -0.127 0.000 1.215 276 Y HN 0.700 nan 8.280 nan 0.000 0.451 277 R N 4.745 125.002 120.500 -0.405 0.000 2.407 277 R HA 0.537 4.876 4.340 -0.002 0.000 0.303 277 R C -0.693 175.414 176.300 -0.322 0.000 0.981 277 R CA -0.533 55.329 56.100 -0.397 0.000 0.905 277 R CB 0.823 30.960 30.300 -0.272 0.000 1.099 277 R HN 0.898 nan 8.270 nan 0.000 0.459 278 R N 3.368 123.662 120.500 -0.343 0.000 2.668 278 R HA 0.215 4.553 4.340 -0.002 0.000 0.435 278 R C -0.647 175.519 176.300 -0.224 0.000 1.059 278 R CA -0.348 55.648 56.100 -0.174 0.000 1.073 278 R CB 0.462 30.712 30.300 -0.082 0.000 1.401 278 R HN 0.794 nan 8.270 nan 0.000 0.590 279 C N -1.848 117.271 119.300 -0.301 0.000 3.321 279 C HA 0.619 5.078 4.460 -0.002 0.000 0.363 279 C C -0.247 174.673 174.990 -0.116 0.000 1.705 279 C CA -1.492 57.389 59.018 -0.229 0.000 1.298 279 C CB 1.240 28.772 27.740 -0.347 0.000 2.086 279 C HN 0.370 nan 8.230 nan 0.000 0.438 280 R N 1.182 121.661 120.500 -0.035 0.000 2.449 280 R HA 0.508 4.846 4.340 -0.002 0.000 0.296 280 R C 0.079 176.427 176.300 0.080 0.000 1.047 280 R CA 0.849 56.977 56.100 0.047 0.000 1.018 280 R CB -0.005 30.363 30.300 0.114 0.000 0.962 280 R HN 1.154 nan 8.270 nan 0.000 0.428 281 A N 3.506 126.382 122.820 0.093 0.000 2.366 281 A HA 0.210 4.529 4.320 -0.002 0.000 0.272 281 A C 1.180 178.854 177.584 0.149 0.000 1.135 281 A CA 0.123 52.238 52.037 0.131 0.000 0.804 281 A CB 0.554 19.634 19.000 0.133 0.000 1.064 281 A HN 1.049 nan 8.150 nan 0.000 0.499 282 S N 2.257 118.064 115.700 0.179 0.000 2.402 282 S HA -0.004 4.465 4.470 -0.002 0.000 0.229 282 S C 1.150 175.847 174.600 0.162 0.000 1.021 282 S CA 1.225 59.529 58.200 0.173 0.000 0.974 282 S CB -0.180 63.131 63.200 0.185 0.000 0.800 282 S HN 1.389 nan 8.310 nan 0.000 0.484 283 G N 1.849 110.767 108.800 0.196 0.000 4.433 283 G HA2 0.513 4.471 3.960 -0.002 0.000 0.304 283 G HA3 0.513 4.471 3.960 -0.002 0.000 0.304 283 G C -0.167 174.852 174.900 0.199 0.000 1.254 283 G CA 0.000 45.222 45.100 0.202 0.000 0.999 283 G HN 0.690 nan 8.290 nan 0.000 0.576 284 V N -2.039 117.963 119.914 0.148 0.000 2.732 284 V HA 0.552 4.670 4.120 -0.002 0.000 0.310 284 V C 1.467 177.593 176.094 0.053 0.000 1.053 284 V CA -0.921 61.468 62.300 0.149 0.000 0.957 284 V CB 1.871 33.807 31.823 0.188 0.000 1.018 284 V HN 0.085 nan 8.190 nan 0.000 0.452 285 L N 3.404 124.671 121.223 0.074 0.000 2.129 285 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 285 L C 2.405 179.233 176.870 -0.070 0.000 1.087 285 L CA 3.001 57.854 54.840 0.022 0.000 0.757 285 L CB -0.572 41.533 42.059 0.077 0.000 0.896 285 L HN 1.096 nan 8.230 nan 0.000 0.434 286 T N -6.321 108.124 114.554 -0.181 0.000 3.113 286 T HA -0.028 4.321 4.350 -0.002 0.000 0.256 286 T C 1.652 176.294 174.700 -0.096 0.000 1.131 286 T CA 0.807 62.789 62.100 -0.196 0.000 1.074 286 T CB -0.672 67.972 68.868 -0.374 0.000 0.944 286 T HN 0.284 nan 8.240 nan 0.000 0.516 287 T N 2.131 116.642 114.554 -0.071 0.000 2.635 287 T HA -0.187 4.161 4.350 -0.002 0.000 0.267 287 T C 2.193 176.929 174.700 0.060 0.000 1.040 287 T CA 1.893 64.004 62.100 0.017 0.000 1.156 287 T CB -0.754 68.147 68.868 0.054 0.000 0.863 287 T HN 0.534 nan 8.240 nan 0.000 0.430 288 S N -0.318 115.405 115.700 0.038 0.000 2.338 288 S HA -0.156 4.313 4.470 -0.002 0.000 0.218 288 S C 2.469 177.157 174.600 0.147 0.000 1.032 288 S CA 1.454 59.706 58.200 0.087 0.000 0.999 288 S CB -0.982 62.198 63.200 -0.034 0.000 0.905 288 S HN 0.683 nan 8.310 nan 0.000 0.439 289 C N 1.349 120.696 119.300 0.077 0.000 2.413 289 C HA 0.041 4.500 4.460 -0.002 0.000 0.276 289 C C 2.826 177.892 174.990 0.127 0.000 1.236 289 C CA 1.297 60.372 59.018 0.096 0.000 1.735 289 C CB -1.812 25.939 27.740 0.018 0.000 2.031 289 C HN 0.711 nan 8.230 nan 0.000 0.474 290 G N 0.258 109.138 108.800 0.134 0.000 2.418 290 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.217 290 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.217 290 G C 1.516 176.507 174.900 0.151 0.000 1.158 290 G CA 1.004 46.184 45.100 0.133 0.000 0.771 290 G HN 0.601 nan 8.290 nan 0.000 0.545 291 N N 0.475 119.271 118.700 0.161 0.000 2.188 291 N HA -0.072 4.666 4.740 -0.002 0.000 0.184 291 N C 2.409 177.957 175.510 0.064 0.000 1.018 291 N CA 1.520 54.667 53.050 0.163 0.000 0.858 291 N CB -0.678 37.801 38.487 -0.013 0.000 0.989 291 N HN 0.237 nan 8.380 nan 0.000 0.426 292 T N 1.775 116.387 114.554 0.096 0.000 2.652 292 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 292 T C 2.136 176.907 174.700 0.118 0.000 1.039 292 T CA 0.837 63.001 62.100 0.106 0.000 1.153 292 T CB -0.378 68.622 68.868 0.220 0.000 0.863 292 T HN 0.135 nan 8.240 nan 0.000 0.428 293 L N 0.589 121.862 121.223 0.085 0.000 2.017 293 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 293 L C 2.986 179.941 176.870 0.141 0.000 1.073 293 L CA 1.292 56.166 54.840 0.056 0.000 0.745 293 L CB -1.127 40.924 42.059 -0.015 0.000 0.894 293 L HN 0.291 nan 8.230 nan 0.000 0.432 294 T N -1.174 113.486 114.554 0.176 0.000 2.674 294 T HA -0.263 4.085 4.350 -0.002 0.000 0.265 294 T C 2.041 176.931 174.700 0.316 0.000 1.039 294 T CA 1.607 63.849 62.100 0.237 0.000 1.150 294 T CB -0.532 68.525 68.868 0.315 0.000 0.864 294 T HN 0.469 nan 8.240 nan 0.000 0.427 295 C N 0.659 120.201 119.300 0.404 0.000 2.413 295 C HA -0.138 4.321 4.460 -0.002 0.000 0.277 295 C C 2.427 177.572 174.990 0.258 0.000 1.228 295 C CA 0.868 60.112 59.018 0.378 0.000 1.731 295 C CB -1.446 26.397 27.740 0.173 0.000 2.042 295 C HN 0.652 nan 8.230 nan 0.000 0.468 296 Y N 1.172 121.529 120.300 0.095 0.000 2.181 296 Y HA -0.121 4.427 4.550 -0.003 0.000 0.288 296 Y C 2.146 178.060 175.900 0.024 0.000 1.146 296 Y CA 2.122 60.256 58.100 0.056 0.000 1.164 296 Y CB -0.661 37.817 38.460 0.030 0.000 0.982 296 Y HN 0.364 nan 8.280 nan 0.000 0.515 297 L N 1.038 122.373 121.223 0.185 0.000 2.017 297 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 297 L C 2.102 178.890 176.870 -0.137 0.000 1.073 297 L CA 1.997 56.812 54.840 -0.042 0.000 0.745 297 L CB -0.953 41.036 42.059 -0.116 0.000 0.894 297 L HN 0.149 nan 8.230 nan 0.000 0.432 298 K N -0.390 119.999 120.400 -0.018 0.000 2.057 298 K HA -0.058 4.260 4.320 -0.002 0.000 0.206 298 K C 2.089 178.721 176.600 0.053 0.000 1.050 298 K CA 1.348 57.651 56.287 0.027 0.000 0.935 298 K CB -0.405 32.192 32.500 0.161 0.000 0.715 298 K HN 0.501 nan 8.250 nan 0.000 0.439 299 A N 0.889 123.726 122.820 0.029 0.000 1.930 299 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 299 A C 2.216 179.849 177.584 0.082 0.000 1.175 299 A CA 1.826 53.908 52.037 0.075 0.000 0.627 299 A CB -0.857 18.274 19.000 0.218 0.000 0.815 299 A HN 0.221 nan 8.150 nan 0.000 0.443 300 T N 0.298 114.780 114.554 -0.119 0.000 2.746 300 T HA -0.046 4.303 4.350 -0.002 0.000 0.267 300 T C 2.218 176.880 174.700 -0.064 0.000 1.039 300 T CA 1.668 63.656 62.100 -0.186 0.000 1.142 300 T CB -0.406 68.184 68.868 -0.463 0.000 0.866 300 T HN 0.584 nan 8.240 nan 0.000 0.444 301 A N 1.339 124.140 122.820 -0.032 0.000 1.898 301 A HA 0.231 4.550 4.320 -0.002 0.000 0.216 301 A C 2.635 180.302 177.584 0.138 0.000 1.181 301 A CA 1.701 53.783 52.037 0.075 0.000 0.620 301 A CB -1.079 17.979 19.000 0.097 0.000 0.819 301 A HN 0.494 nan 8.150 nan 0.000 0.442 302 A N -1.240 121.681 122.820 0.168 0.000 1.972 302 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 302 A C 2.260 179.895 177.584 0.086 0.000 1.169 302 A CA 1.601 53.600 52.037 -0.063 0.000 0.635 302 A CB -1.256 17.367 19.000 -0.628 0.000 0.810 302 A HN 0.580 nan 8.150 nan 0.000 0.446 303 c N -0.941 117.802 118.600 0.238 0.000 2.429 303 c HA -0.090 4.479 4.570 -0.002 0.000 0.277 303 c C 2.960 177.072 174.090 0.037 0.000 1.262 303 c CA 1.251 57.731 56.329 0.251 0.000 1.733 303 c CB -1.216 41.387 42.510 0.154 0.000 2.010 303 c HN 0.642 nan 8.230 nan 0.000 0.483 304 R N 0.697 121.125 120.500 -0.120 0.000 2.073 304 R HA -0.027 4.312 4.340 -0.002 0.000 0.229 304 R C 2.366 178.418 176.300 -0.414 0.000 1.120 304 R CA 1.451 57.344 56.100 -0.345 0.000 0.967 304 R CB -0.495 29.424 30.300 -0.635 0.000 0.862 304 R HN 0.502 nan 8.270 nan 0.000 0.436 305 A N 1.273 123.892 122.820 -0.335 0.000 1.972 305 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 305 A C 2.206 179.777 177.584 -0.022 0.000 1.169 305 A CA 1.644 53.630 52.037 -0.085 0.000 0.635 305 A CB -0.420 18.584 19.000 0.006 0.000 0.810 305 A HN 0.381 nan 8.150 nan 0.000 0.446 306 A N -1.203 121.619 122.820 0.003 0.000 2.218 306 A HA 0.237 4.556 4.320 -0.002 0.000 0.209 306 A C 0.990 178.594 177.584 0.034 0.000 1.168 306 A CA 0.702 52.769 52.037 0.050 0.000 0.804 306 A CB -0.365 18.730 19.000 0.160 0.000 0.834 306 A HN 0.467 nan 8.150 nan 0.000 0.482 307 K N -0.887 119.517 120.400 0.007 0.000 3.035 307 K HA -0.175 4.144 4.320 -0.002 0.000 0.262 307 K C -0.604 176.005 176.600 0.015 0.000 1.024 307 K CA 0.478 56.769 56.287 0.006 0.000 0.748 307 K CB -2.086 30.422 32.500 0.013 0.000 1.247 307 K HN 0.528 nan 8.250 nan 0.000 0.482 308 L N 1.049 122.289 121.223 0.028 0.000 2.436 308 L HA 0.080 4.419 4.340 -0.002 0.000 0.265 308 L C 0.925 177.800 176.870 0.008 0.000 1.168 308 L CA 0.023 54.878 54.840 0.025 0.000 0.815 308 L CB 0.622 42.709 42.059 0.047 0.000 1.109 308 L HN 0.165 nan 8.230 nan 0.000 0.462 309 Q N 1.165 120.964 119.800 -0.002 0.000 2.271 309 Q HA 0.146 4.485 4.340 -0.002 0.000 0.258 309 Q C -0.592 175.391 176.000 -0.028 0.000 0.936 309 Q CA -0.585 55.210 55.803 -0.014 0.000 0.909 309 Q CB 1.200 29.928 28.738 -0.016 0.000 1.253 309 Q HN 0.460 nan 8.270 nan 0.000 0.440 310 D N 1.283 121.667 120.400 -0.027 0.000 2.735 310 D HA -0.184 4.455 4.640 -0.002 0.000 0.235 310 D C -1.328 174.945 176.300 -0.045 0.000 1.175 310 D CA 0.208 54.187 54.000 -0.035 0.000 0.683 310 D CB -0.740 40.032 40.800 -0.048 0.000 1.008 310 D HN 0.513 nan 8.370 nan 0.000 0.416 311 c N 1.662 120.240 118.600 -0.037 0.000 2.540 311 c HA 0.335 4.904 4.570 -0.002 0.000 0.377 311 c C 0.917 174.982 174.090 -0.041 0.000 1.274 311 c CA -0.206 56.091 56.329 -0.053 0.000 1.718 311 c CB -0.284 42.203 42.510 -0.039 0.000 2.391 311 c HN 0.393 nan 8.230 nan 0.000 0.565 312 T N 7.077 121.602 114.554 -0.049 0.000 2.756 312 T HA 0.369 4.718 4.350 -0.002 0.000 0.290 312 T C 0.169 174.884 174.700 0.025 0.000 0.985 312 T CA -0.354 61.755 62.100 0.015 0.000 0.955 312 T CB 0.472 69.341 68.868 0.002 0.000 0.930 312 T HN 0.477 nan 8.240 nan 0.000 0.451 313 M N 3.395 123.045 119.600 0.083 0.000 2.342 313 M HA 0.515 4.994 4.480 -0.002 0.000 0.332 313 M C -0.609 175.811 176.300 0.201 0.000 1.166 313 M CA -1.061 54.289 55.300 0.084 0.000 1.086 313 M CB 1.041 33.683 32.600 0.071 0.000 1.541 313 M HN 0.372 nan 8.290 nan 0.000 0.462 314 L N 3.143 124.450 121.223 0.141 0.000 2.457 314 L HA 0.571 4.910 4.340 -0.002 0.000 0.266 314 L C -1.457 175.431 176.870 0.031 0.000 0.979 314 L CA -0.380 54.545 54.840 0.142 0.000 0.857 314 L CB 1.462 43.645 42.059 0.207 0.000 1.213 314 L HN 0.463 nan 8.230 nan 0.000 0.418 315 V N 4.077 123.990 119.914 -0.002 0.000 2.495 315 V HA 0.608 4.726 4.120 -0.002 0.000 0.298 315 V C -0.628 175.284 176.094 -0.305 0.000 1.031 315 V CA -0.604 61.658 62.300 -0.063 0.000 0.871 315 V CB 1.875 33.757 31.823 0.097 0.000 0.988 315 V HN 0.779 nan 8.190 nan 0.000 0.432 316 N N 3.590 122.013 118.700 -0.461 0.000 2.617 316 N HA 0.613 5.352 4.740 -0.002 0.000 0.263 316 N C 0.521 175.706 175.510 -0.541 0.000 1.074 316 N CA 0.532 52.942 53.050 -1.066 0.000 0.841 316 N CB 1.710 39.509 38.487 -1.146 0.000 1.221 316 N HN 1.088 nan 8.380 nan 0.000 0.529 317 G N 2.347 111.054 108.800 -0.154 0.000 2.591 317 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.298 317 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.298 317 G C 0.513 175.241 174.900 -0.288 0.000 1.195 317 G CA 0.698 45.805 45.100 0.012 0.000 0.989 317 G HN 0.606 nan 8.290 nan 0.000 0.551 318 D N 1.249 121.389 120.400 -0.433 0.000 2.349 318 D HA 0.084 4.723 4.640 -0.002 0.000 0.224 318 D C 0.463 176.616 176.300 -0.245 0.000 1.029 318 D CA 0.873 54.441 54.000 -0.719 0.000 0.879 318 D CB -0.153 40.179 40.800 -0.779 0.000 0.906 318 D HN 0.417 nan 8.370 nan 0.000 0.528 319 D N 0.688 120.984 120.400 -0.172 0.000 2.316 319 D HA 0.237 4.876 4.640 -0.002 0.000 0.245 319 D C -0.979 175.288 176.300 -0.055 0.000 1.171 319 D CA -0.485 53.462 54.000 -0.087 0.000 0.856 319 D CB 0.880 41.610 40.800 -0.116 0.000 1.090 319 D HN 0.052 nan 8.370 nan 0.000 0.476 320 L N 5.252 126.500 121.223 0.041 0.000 2.385 320 L HA 0.512 4.850 4.340 -0.002 0.000 0.273 320 L C -1.623 175.267 176.870 0.034 0.000 0.990 320 L CA -0.746 54.136 54.840 0.070 0.000 0.821 320 L CB 1.877 44.056 42.059 0.201 0.000 1.279 320 L HN 0.135 nan 8.230 nan 0.000 0.412 321 V N 6.081 125.971 119.914 -0.040 0.000 2.638 321 V HA 0.751 4.870 4.120 -0.002 0.000 0.306 321 V C -1.401 174.546 176.094 -0.245 0.000 1.052 321 V CA -0.374 61.846 62.300 -0.133 0.000 0.885 321 V CB 2.332 34.107 31.823 -0.079 0.000 0.999 321 V HN 0.573 nan 8.190 nan 0.000 0.424 322 V N 7.877 127.447 119.914 -0.573 0.000 2.448 322 V HA 0.580 4.699 4.120 -0.002 0.000 0.295 322 V C -0.250 175.554 176.094 -0.484 0.000 1.025 322 V CA -0.447 61.457 62.300 -0.661 0.000 0.859 322 V CB 1.678 32.771 31.823 -1.216 0.000 0.988 322 V HN 0.746 nan 8.190 nan 0.000 0.431 323 I N 4.405 124.837 120.570 -0.231 0.000 2.389 323 I HA 0.601 4.770 4.170 -0.002 0.000 0.288 323 I C -0.285 175.748 176.117 -0.140 0.000 0.999 323 I CA -0.136 61.096 61.300 -0.114 0.000 1.129 323 I CB 1.529 39.522 38.000 -0.012 0.000 1.288 323 I HN 0.638 nan 8.210 nan 0.000 0.444 324 C N 2.883 122.099 119.300 -0.139 0.000 3.028 324 C HA 0.580 5.039 4.460 -0.002 0.000 0.338 324 C C 0.043 174.938 174.990 -0.158 0.000 1.366 324 C CA -0.811 58.136 59.018 -0.118 0.000 1.610 324 C CB 1.402 29.113 27.740 -0.048 0.000 2.063 324 C HN 0.635 nan 8.230 nan 0.000 0.463 325 E N 1.081 121.214 120.200 -0.111 0.000 2.130 325 E HA 0.389 4.737 4.350 -0.002 0.000 0.284 325 E C 0.003 176.568 176.600 -0.059 0.000 1.018 325 E CA 0.353 56.687 56.400 -0.110 0.000 0.817 325 E CB 0.941 30.591 29.700 -0.084 0.000 1.078 325 E HN 0.649 nan 8.360 nan 0.000 0.396 326 S N 3.068 118.742 115.700 -0.043 0.000 2.568 326 S HA 0.327 4.795 4.470 -0.002 0.000 0.282 326 S C 0.417 175.031 174.600 0.023 0.000 1.338 326 S CA 0.395 58.620 58.200 0.040 0.000 1.045 326 S CB 0.551 63.835 63.200 0.140 0.000 0.873 326 S HN 0.611 nan 8.310 nan 0.000 0.516 327 A N 2.950 125.794 122.820 0.041 0.000 2.571 327 A HA 0.658 4.977 4.320 -0.002 0.000 0.274 327 A C 0.755 178.350 177.584 0.017 0.000 1.196 327 A CA 0.287 52.336 52.037 0.019 0.000 0.957 327 A CB -0.529 18.480 19.000 0.015 0.000 1.150 327 A HN 1.905 nan 8.150 nan 0.000 0.539 328 G N -1.112 107.703 108.800 0.025 0.000 2.640 328 G HA2 0.141 4.100 3.960 -0.002 0.000 0.686 328 G HA3 0.141 4.100 3.960 -0.002 0.000 0.686 328 G C 0.538 175.453 174.900 0.024 0.000 1.229 328 G CA 0.209 45.307 45.100 -0.004 0.000 0.796 328 G HN 1.145 nan 8.290 nan 0.000 0.654 329 T N -1.763 112.773 114.554 -0.030 0.000 2.788 329 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 329 T C 1.951 176.682 174.700 0.052 0.000 1.044 329 T CA 2.254 64.364 62.100 0.017 0.000 1.139 329 T CB -0.169 68.642 68.868 -0.095 0.000 0.867 329 T HN 0.602 nan 8.240 nan 0.000 0.454 330 Q N 0.595 120.406 119.800 0.017 0.000 2.083 330 Q HA -0.069 4.270 4.340 -0.002 0.000 0.198 330 Q C 2.422 178.434 176.000 0.020 0.000 0.969 330 Q CA 1.542 57.354 55.803 0.016 0.000 0.838 330 Q CB -0.165 28.575 28.738 0.003 0.000 0.900 330 Q HN 0.645 nan 8.270 nan 0.000 0.436 331 E N 1.032 121.244 120.200 0.021 0.000 2.051 331 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 331 E C 1.668 178.282 176.600 0.025 0.000 0.991 331 E CA 1.280 57.691 56.400 0.019 0.000 0.799 331 E CB -0.091 29.619 29.700 0.017 0.000 0.748 331 E HN 0.269 nan 8.360 nan 0.000 0.449 332 D N 0.211 120.642 120.400 0.053 0.000 2.104 332 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 332 D C 1.852 178.152 176.300 0.001 0.000 0.994 332 D CA 1.582 55.612 54.000 0.050 0.000 0.830 332 D CB -0.460 40.430 40.800 0.149 0.000 0.959 332 D HN 0.217 nan 8.370 nan 0.000 0.452 333 A N 1.067 123.901 122.820 0.023 0.000 1.877 333 A HA -0.068 4.250 4.320 -0.002 0.000 0.216 333 A C 2.332 179.905 177.584 -0.020 0.000 1.186 333 A CA 2.507 54.541 52.037 -0.004 0.000 0.620 333 A CB -0.847 18.164 19.000 0.018 0.000 0.822 333 A HN 0.248 nan 8.150 nan 0.000 0.443 334 A N -0.320 122.496 122.820 -0.006 0.000 1.930 334 A HA 0.197 4.515 4.320 -0.002 0.000 0.217 334 A C 2.489 180.067 177.584 -0.010 0.000 1.175 334 A CA 2.002 54.035 52.037 -0.006 0.000 0.627 334 A CB -0.965 18.035 19.000 0.000 0.000 0.815 334 A HN 1.050 nan 8.150 nan 0.000 0.443 335 A N -0.510 122.301 122.820 -0.014 0.000 1.877 335 A HA -0.059 4.259 4.320 -0.002 0.000 0.216 335 A C 2.075 179.640 177.584 -0.031 0.000 1.186 335 A CA 1.754 53.784 52.037 -0.011 0.000 0.620 335 A CB -0.604 18.389 19.000 -0.011 0.000 0.822 335 A HN 0.577 nan 8.150 nan 0.000 0.443 336 L N -0.145 121.010 121.223 -0.113 0.000 2.131 336 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 336 L C 2.395 179.234 176.870 -0.052 0.000 1.092 336 L CA 1.640 56.347 54.840 -0.221 0.000 0.759 336 L CB -0.687 41.139 42.059 -0.389 0.000 0.903 336 L HN 0.344 nan 8.230 nan 0.000 0.435 337 R N -1.067 119.418 120.500 -0.025 0.000 2.092 337 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 337 R C 2.168 178.482 176.300 0.024 0.000 1.119 337 R CA 1.225 57.329 56.100 0.007 0.000 0.970 337 R CB -0.433 29.864 30.300 -0.003 0.000 0.864 337 R HN 0.476 nan 8.270 nan 0.000 0.440 338 A N 0.498 123.332 122.820 0.024 0.000 1.929 338 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 338 A C 1.910 179.511 177.584 0.028 0.000 1.176 338 A CA 0.818 52.864 52.037 0.015 0.000 0.628 338 A CB -0.557 18.452 19.000 0.015 0.000 0.816 338 A HN 0.365 nan 8.150 nan 0.000 0.444 339 F N 1.473 121.369 119.950 -0.091 0.000 2.095 339 F HA -0.177 4.346 4.527 -0.006 0.000 0.298 339 F C 2.428 178.158 175.800 -0.117 0.000 1.104 339 F CA 2.334 60.272 58.000 -0.104 0.000 1.232 339 F CB -0.582 38.356 39.000 -0.102 0.000 0.987 339 F HN 0.205 nan 8.300 nan 0.000 0.475 340 T N 0.230 114.868 114.554 0.141 0.000 2.684 340 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 340 T C 1.785 176.466 174.700 -0.032 0.000 1.036 340 T CA 1.808 63.986 62.100 0.129 0.000 1.148 340 T CB -0.354 68.657 68.868 0.239 0.000 0.863 340 T HN 0.401 nan 8.240 nan 0.000 0.436 341 E N 0.809 120.973 120.200 -0.060 0.000 2.110 341 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 341 E C 2.567 179.039 176.600 -0.214 0.000 0.988 341 E CA 1.001 57.340 56.400 -0.102 0.000 0.804 341 E CB -0.188 29.466 29.700 -0.078 0.000 0.745 341 E HN 0.488 nan 8.360 nan 0.000 0.458 342 A N 1.116 123.753 122.820 -0.305 0.000 1.930 342 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 342 A C 2.131 179.280 177.584 -0.726 0.000 1.175 342 A CA 1.032 52.747 52.037 -0.537 0.000 0.627 342 A CB -0.237 18.479 19.000 -0.474 0.000 0.815 342 A HN 0.115 nan 8.150 nan 0.000 0.443 343 M N -0.373 118.896 119.600 -0.552 0.000 2.175 343 M HA -0.090 4.388 4.480 -0.002 0.000 0.264 343 M C 2.128 178.334 176.300 -0.157 0.000 1.063 343 M CA 1.803 56.885 55.300 -0.364 0.000 1.119 343 M CB -1.760 30.549 32.600 -0.485 0.000 1.377 343 M HN 0.428 nan 8.290 nan 0.000 0.415 344 T N 0.332 114.800 114.554 -0.144 0.000 2.708 344 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 344 T C 1.978 176.618 174.700 -0.100 0.000 1.037 344 T CA 1.141 63.196 62.100 -0.075 0.000 1.146 344 T CB -0.197 68.636 68.868 -0.057 0.000 0.865 344 T HN 0.377 nan 8.240 nan 0.000 0.435 345 R N 0.105 120.491 120.500 -0.190 0.000 2.105 345 R HA -0.084 4.255 4.340 -0.002 0.000 0.239 345 R C 1.841 178.100 176.300 -0.068 0.000 1.135 345 R CA 1.246 57.242 56.100 -0.174 0.000 0.967 345 R CB -0.371 29.767 30.300 -0.269 0.000 0.861 345 R HN 0.427 nan 8.270 nan 0.000 0.442 346 Y N 0.253 120.494 120.300 -0.099 0.000 2.553 346 Y HA 0.066 4.614 4.550 -0.003 0.000 0.303 346 Y C 0.923 176.768 175.900 -0.091 0.000 1.194 346 Y CA -0.297 57.736 58.100 -0.112 0.000 1.305 346 Y CB -0.317 38.107 38.460 -0.060 0.000 1.045 346 Y HN -0.021 nan 8.280 nan 0.000 0.514 347 S N -0.295 115.441 115.700 0.060 0.000 3.858 347 S HA -0.127 4.342 4.470 -0.002 0.000 0.356 347 S C 0.055 174.657 174.600 0.002 0.000 1.013 347 S CA 0.460 58.672 58.200 0.019 0.000 1.083 347 S CB -1.414 61.790 63.200 0.007 0.000 0.883 347 S HN 0.645 nan 8.310 nan 0.000 0.475 348 A N 1.784 124.627 122.820 0.037 0.000 3.355 348 A HA 0.578 4.897 4.320 -0.002 0.000 0.290 348 A C -2.184 175.503 177.584 0.173 0.000 0.973 348 A CA -0.893 51.192 52.037 0.079 0.000 0.933 348 A CB 0.780 19.866 19.000 0.143 0.000 1.138 348 A HN 0.438 nan 8.150 nan 0.000 0.490 349 P HA 0.246 nan 4.420 nan 0.000 0.270 349 P C -2.865 174.497 177.300 0.103 0.000 1.223 349 P CA -0.858 62.286 63.100 0.074 0.000 0.785 349 P CB 0.512 32.179 31.700 -0.055 0.000 0.923 350 P HA 0.153 nan 4.420 nan 0.000 0.279 350 P C 0.356 177.589 177.300 -0.112 0.000 1.252 350 P CA -0.024 62.989 63.100 -0.146 0.000 0.811 350 P CB 1.132 32.729 31.700 -0.172 0.000 1.035 351 G N 1.046 109.761 108.800 -0.142 0.000 2.593 351 G HA2 0.075 4.034 3.960 -0.002 0.000 0.212 351 G HA3 0.075 4.034 3.960 -0.002 0.000 0.212 351 G C -0.241 174.608 174.900 -0.085 0.000 1.934 351 G CA 0.021 45.076 45.100 -0.075 0.000 0.861 351 G HN 0.419 nan 8.290 nan 0.000 0.629 352 D N 2.309 122.659 120.400 -0.083 0.000 2.443 352 D HA 0.283 4.921 4.640 -0.002 0.000 0.239 352 D C -2.177 174.068 176.300 -0.092 0.000 1.136 352 D CA -0.634 53.326 54.000 -0.066 0.000 0.879 352 D CB 1.035 41.806 40.800 -0.049 0.000 1.195 352 D HN -0.031 nan 8.370 nan 0.000 0.443 353 P HA 0.175 nan 4.420 nan 0.000 0.271 353 P C -2.375 174.907 177.300 -0.031 0.000 1.226 353 P CA -1.088 61.986 63.100 -0.043 0.000 0.765 353 P CB -0.119 31.568 31.700 -0.022 0.000 0.835 354 P HA 0.103 nan 4.420 nan 0.000 0.271 354 P C -0.882 176.402 177.300 -0.027 0.000 1.216 354 P CA -0.010 63.105 63.100 0.025 0.000 0.776 354 P CB 0.710 32.479 31.700 0.115 0.000 0.881 355 Q N 2.038 121.836 119.800 -0.003 0.000 2.372 355 Q HA 0.614 4.952 4.340 -0.002 0.000 0.273 355 Q C -2.928 173.060 176.000 -0.020 0.000 1.078 355 Q CA -2.593 53.197 55.803 -0.022 0.000 0.806 355 Q CB 1.525 30.268 28.738 0.009 0.000 1.332 355 Q HN 0.215 nan 8.270 nan 0.000 0.435 356 P HA 0.116 nan 4.420 nan 0.000 0.271 356 P C -0.853 176.353 177.300 -0.156 0.000 1.216 356 P CA 0.074 63.105 63.100 -0.116 0.000 0.776 356 P CB 0.687 32.314 31.700 -0.123 0.000 0.881 357 E N 1.759 121.812 120.200 -0.245 0.000 2.266 357 E HA 0.213 4.562 4.350 -0.002 0.000 0.268 357 E C -0.565 175.860 176.600 -0.291 0.000 0.879 357 E CA -0.381 55.927 56.400 -0.153 0.000 0.762 357 E CB 1.517 31.207 29.700 -0.016 0.000 1.199 357 E HN 0.435 nan 8.360 nan 0.000 0.422 358 Y N -0.198 120.238 120.300 0.228 0.000 2.481 358 Y HA 0.171 4.720 4.550 -0.002 0.000 0.247 358 Y C 0.313 176.467 175.900 0.423 0.000 1.151 358 Y CA -0.326 57.959 58.100 0.308 0.000 1.238 358 Y CB 0.956 39.510 38.460 0.158 0.000 1.179 358 Y HN 0.273 nan 8.280 nan 0.000 0.524 359 D N -0.016 120.555 120.400 0.285 0.000 2.649 359 D HA 0.141 4.779 4.640 -0.002 0.000 0.249 359 D C 0.475 176.539 176.300 -0.394 0.000 1.112 359 D CA -0.409 53.617 54.000 0.043 0.000 0.850 359 D CB 2.106 42.926 40.800 0.034 0.000 1.399 359 D HN 0.082 nan 8.370 nan 0.000 0.503 360 L N 3.859 124.524 121.223 -0.930 0.000 2.141 360 L HA 0.041 4.380 4.340 -0.002 0.000 0.209 360 L C 1.602 178.165 176.870 -0.511 0.000 1.094 360 L CA 1.743 55.909 54.840 -1.125 0.000 0.763 360 L CB -0.277 40.925 42.059 -1.428 0.000 0.908 360 L HN 0.516 nan 8.230 nan 0.000 0.437 361 E N -0.484 119.516 120.200 -0.333 0.000 2.338 361 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 361 E C 2.017 178.534 176.600 -0.138 0.000 1.007 361 E CA 0.951 57.238 56.400 -0.190 0.000 0.849 361 E CB -0.139 29.492 29.700 -0.116 0.000 0.774 361 E HN 0.558 nan 8.360 nan 0.000 0.506 362 L N 0.703 121.845 121.223 -0.136 0.000 2.509 362 L HA 0.126 4.465 4.340 -0.002 0.000 0.222 362 L C 0.928 177.755 176.870 -0.071 0.000 1.123 362 L CA -0.012 54.783 54.840 -0.075 0.000 0.856 362 L CB 0.103 42.140 42.059 -0.036 0.000 0.985 362 L HN 0.009 nan 8.230 nan 0.000 0.456 363 I N -0.068 120.435 120.570 -0.112 0.000 2.395 363 I HA 0.064 4.233 4.170 -0.002 0.000 0.289 363 I C 0.167 176.247 176.117 -0.062 0.000 1.023 363 I CA 0.242 61.493 61.300 -0.080 0.000 1.350 363 I CB 1.271 39.201 38.000 -0.116 0.000 1.409 363 I HN -0.128 nan 8.210 nan 0.000 0.507 364 T N 5.120 119.658 114.554 -0.027 0.000 2.756 364 T HA 0.413 4.761 4.350 -0.002 0.000 0.290 364 T C -0.260 174.440 174.700 0.000 0.000 0.985 364 T CA -0.577 61.516 62.100 -0.011 0.000 0.955 364 T CB 0.740 69.607 68.868 -0.001 0.000 0.930 364 T HN 0.731 nan 8.240 nan 0.000 0.451 365 S N 1.282 116.983 115.700 0.001 0.000 2.547 365 S HA 0.436 4.904 4.470 -0.002 0.000 0.281 365 S C 0.281 174.893 174.600 0.019 0.000 1.118 365 S CA -0.708 57.493 58.200 0.002 0.000 0.947 365 S CB 0.797 63.986 63.200 -0.019 0.000 1.053 365 S HN 0.866 nan 8.310 nan 0.000 0.482 366 C N 2.201 121.509 119.300 0.013 0.000 4.365 366 C HA -0.169 4.290 4.460 -0.002 0.000 0.299 366 C C 1.260 176.313 174.990 0.104 0.000 1.409 366 C CA 0.798 59.837 59.018 0.035 0.000 2.007 366 C CB -3.191 24.563 27.740 0.023 0.000 1.264 366 C HN 1.708 nan 8.230 nan 0.000 0.777 367 S N -1.459 114.292 115.700 0.086 0.000 3.490 367 S HA -0.174 4.294 4.470 -0.002 0.000 0.301 367 S C 0.146 174.819 174.600 0.123 0.000 1.233 367 S CA 1.172 59.432 58.200 0.101 0.000 0.914 367 S CB -0.987 62.295 63.200 0.137 0.000 1.047 367 S HN 1.079 nan 8.310 nan 0.000 0.602 368 S N 1.516 117.283 115.700 0.112 0.000 2.618 368 S HA 0.734 5.203 4.470 -0.002 0.000 0.277 368 S C -0.619 174.011 174.600 0.050 0.000 1.138 368 S CA -1.025 57.255 58.200 0.132 0.000 0.844 368 S CB 1.780 65.126 63.200 0.243 0.000 1.127 368 S HN 0.555 nan 8.310 nan 0.000 0.474 369 N N -0.374 118.343 118.700 0.028 0.000 2.229 369 N HA 0.478 5.216 4.740 -0.002 0.000 0.298 369 N C -1.342 174.114 175.510 -0.090 0.000 1.114 369 N CA -0.570 52.454 53.050 -0.042 0.000 0.776 369 N CB 1.338 39.794 38.487 -0.052 0.000 1.501 369 N HN 0.332 nan 8.380 nan 0.000 0.474 370 V N 0.757 120.590 119.914 -0.135 0.000 2.614 370 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 370 V C 0.533 176.499 176.094 -0.212 0.000 1.049 370 V CA 0.076 62.270 62.300 -0.176 0.000 1.038 370 V CB 0.887 32.618 31.823 -0.152 0.000 0.980 370 V HN 0.870 nan 8.190 nan 0.000 0.481 371 S N 3.111 118.587 115.700 -0.374 0.000 2.732 371 S HA 0.851 5.320 4.470 -0.002 0.000 0.293 371 S C -1.189 173.210 174.600 -0.334 0.000 1.159 371 S CA -0.506 57.494 58.200 -0.333 0.000 0.847 371 S CB 2.107 65.107 63.200 -0.334 0.000 1.169 371 S HN 0.423 nan 8.310 nan 0.000 0.501 372 V N 1.165 120.996 119.914 -0.137 0.000 2.789 372 V HA 0.950 5.069 4.120 -0.002 0.000 0.311 372 V C 0.182 176.257 176.094 -0.031 0.000 1.073 372 V CA -0.273 61.910 62.300 -0.195 0.000 0.921 372 V CB 1.183 32.758 31.823 -0.414 0.000 1.009 372 V HN 1.117 nan 8.190 nan 0.000 0.426 373 A N 2.561 125.256 122.820 -0.209 0.000 2.507 373 A HA 0.968 5.287 4.320 -0.002 0.000 0.284 373 A C -1.479 175.706 177.584 -0.665 0.000 1.281 373 A CA -0.529 51.260 52.037 -0.414 0.000 0.744 373 A CB 1.628 20.177 19.000 -0.752 0.000 1.332 373 A HN 0.930 nan 8.150 nan 0.000 0.454 374 H N 0.104 118.840 119.070 -0.557 0.000 2.600 374 H HA 0.477 5.032 4.556 -0.002 0.000 0.357 374 H C -0.819 174.241 175.328 -0.446 0.000 1.106 374 H CA -0.398 55.370 56.048 -0.466 0.000 1.193 374 H CB 1.331 30.818 29.762 -0.459 0.000 1.594 374 H HN 0.796 nan 8.280 nan 0.000 0.526 375 D N 0.987 121.317 120.400 -0.116 0.000 2.414 375 D HA 0.179 4.817 4.640 -0.002 0.000 0.259 375 D C 1.135 177.515 176.300 0.134 0.000 1.269 375 D CA -0.365 53.623 54.000 -0.019 0.000 1.028 375 D CB 0.374 41.168 40.800 -0.011 0.000 1.093 375 D HN 0.507 nan 8.370 nan 0.000 0.545 376 A N -0.642 122.268 122.820 0.150 0.000 2.168 376 A HA -0.031 4.287 4.320 -0.002 0.000 0.215 376 A C 1.955 179.607 177.584 0.114 0.000 1.152 376 A CA 0.848 52.980 52.037 0.158 0.000 0.716 376 A CB -0.615 18.441 19.000 0.094 0.000 0.794 376 A HN 0.405 nan 8.150 nan 0.000 0.465 377 S N -1.786 113.970 115.700 0.093 0.000 2.575 377 S HA 0.354 4.822 4.470 -0.002 0.000 0.215 377 S C 1.452 176.102 174.600 0.083 0.000 0.966 377 S CA 0.790 59.032 58.200 0.070 0.000 0.911 377 S CB 0.101 63.332 63.200 0.052 0.000 0.780 377 S HN 1.471 nan 8.310 nan 0.000 0.514 378 G N 1.825 110.699 108.800 0.123 0.000 2.176 378 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 378 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 378 G C 0.097 175.091 174.900 0.158 0.000 0.979 378 G CA 0.106 45.286 45.100 0.133 0.000 0.641 378 G HN 0.472 nan 8.290 nan 0.000 0.530 379 K N 1.035 121.485 120.400 0.083 0.000 2.350 379 K HA 0.349 4.668 4.320 -0.002 0.000 0.279 379 K C 0.846 177.393 176.600 -0.088 0.000 1.027 379 K CA -0.589 55.716 56.287 0.031 0.000 0.969 379 K CB 0.256 32.763 32.500 0.012 0.000 0.954 379 K HN 0.327 nan 8.250 nan 0.000 0.474 380 R N 1.908 122.309 120.500 -0.165 0.000 2.537 380 R HA 0.125 4.463 4.340 -0.002 0.000 0.280 380 R C -0.648 175.426 176.300 -0.376 0.000 1.058 380 R CA -0.269 55.559 56.100 -0.453 0.000 1.057 380 R CB 0.722 30.785 30.300 -0.395 0.000 0.973 380 R HN 0.258 nan 8.270 nan 0.000 0.438 381 V N 4.574 124.193 119.914 -0.491 0.000 2.531 381 V HA 0.269 4.388 4.120 -0.002 0.000 0.301 381 V C -0.998 174.883 176.094 -0.355 0.000 1.034 381 V CA -0.910 61.214 62.300 -0.294 0.000 0.865 381 V CB 1.381 33.099 31.823 -0.175 0.000 0.995 381 V HN 0.575 nan 8.190 nan 0.000 0.424 382 Y N 5.103 125.414 120.300 0.019 0.000 2.334 382 Y HA 0.723 5.271 4.550 -0.003 0.000 0.328 382 Y C -0.050 175.921 175.900 0.119 0.000 1.130 382 Y CA -0.389 57.718 58.100 0.012 0.000 1.163 382 Y CB 1.424 39.846 38.460 -0.064 0.000 1.207 382 Y HN 0.736 nan 8.280 nan 0.000 0.471 383 Y N -0.605 119.744 120.300 0.081 0.000 2.656 383 Y HA 0.703 5.252 4.550 -0.002 0.000 0.334 383 Y C -2.174 173.779 175.900 0.088 0.000 1.179 383 Y CA -2.123 56.016 58.100 0.064 0.000 1.050 383 Y CB 0.686 39.151 38.460 0.009 0.000 1.308 383 Y HN 0.414 nan 8.280 nan 0.000 0.456 384 L N 2.472 123.752 121.223 0.095 0.000 2.312 384 L HA 0.739 5.078 4.340 -0.002 0.000 0.281 384 L C 0.268 177.329 176.870 0.317 0.000 1.070 384 L CA -0.353 54.538 54.840 0.084 0.000 0.805 384 L CB 1.700 43.835 42.059 0.126 0.000 1.174 384 L HN 0.967 nan 8.230 nan 0.000 0.434 385 T N 2.363 117.061 114.554 0.241 0.000 2.778 385 T HA 0.819 5.168 4.350 -0.002 0.000 0.293 385 T C -1.277 173.550 174.700 0.211 0.000 1.144 385 T CA -0.660 61.655 62.100 0.359 0.000 1.010 385 T CB 1.762 70.824 68.868 0.323 0.000 1.325 385 T HN 0.822 nan 8.240 nan 0.000 0.515 386 R N 0.487 121.048 120.500 0.102 0.000 2.741 386 R HA 0.458 4.796 4.340 -0.002 0.000 0.274 386 R C -1.608 174.538 176.300 -0.256 0.000 1.029 386 R CA -0.991 55.059 56.100 -0.084 0.000 0.880 386 R CB 0.317 30.515 30.300 -0.169 0.000 1.264 386 R HN 0.517 nan 8.270 nan 0.000 0.465 387 D N 1.827 122.073 120.400 -0.258 0.000 2.450 387 D HA 0.061 4.699 4.640 -0.002 0.000 0.247 387 D C -1.403 174.538 176.300 -0.598 0.000 1.162 387 D CA -1.328 52.467 54.000 -0.342 0.000 0.879 387 D CB 1.286 41.963 40.800 -0.206 0.000 1.163 387 D HN 0.358 nan 8.370 nan 0.000 0.472 388 P HA 0.018 nan 4.420 nan 0.000 0.253 388 P C 1.063 177.995 177.300 -0.613 0.000 1.260 388 P CA 0.060 62.428 63.100 -1.220 0.000 0.800 388 P CB 0.343 31.136 31.700 -1.513 0.000 1.162 389 T N 0.239 114.566 114.554 -0.379 0.000 2.622 389 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 389 T C 1.727 176.341 174.700 -0.143 0.000 1.047 389 T CA 2.579 64.558 62.100 -0.203 0.000 1.159 389 T CB -1.105 67.690 68.868 -0.121 0.000 0.863 389 T HN 0.230 nan 8.240 nan 0.000 0.422 390 T N 2.162 116.645 114.554 -0.118 0.000 2.746 390 T HA -0.064 4.284 4.350 -0.002 0.000 0.267 390 T C -0.568 174.078 174.700 -0.089 0.000 1.039 390 T CA 1.144 63.202 62.100 -0.070 0.000 1.142 390 T CB -1.440 67.435 68.868 0.012 0.000 0.866 390 T HN 0.336 nan 8.240 nan 0.000 0.444 391 P HA 0.002 nan 4.420 nan 0.000 0.216 391 P C 1.481 178.795 177.300 0.023 0.000 1.150 391 P CA 0.884 63.969 63.100 -0.024 0.000 0.837 391 P CB -0.185 31.477 31.700 -0.063 0.000 0.786 392 L N -1.550 119.634 121.223 -0.065 0.000 2.131 392 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 392 L C 2.464 179.336 176.870 0.003 0.000 1.087 392 L CA 1.264 56.083 54.840 -0.034 0.000 0.767 392 L CB -1.063 40.935 42.059 -0.101 0.000 0.917 392 L HN -0.078 nan 8.230 nan 0.000 0.441 393 A N 0.242 123.057 122.820 -0.008 0.000 1.877 393 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 393 A C 2.374 179.995 177.584 0.063 0.000 1.186 393 A CA 1.492 53.543 52.037 0.024 0.000 0.620 393 A CB -0.477 18.513 19.000 -0.017 0.000 0.822 393 A HN 0.306 nan 8.150 nan 0.000 0.443 394 R N -0.584 119.927 120.500 0.019 0.000 2.120 394 R HA -0.053 4.285 4.340 -0.002 0.000 0.234 394 R C 2.419 178.847 176.300 0.213 0.000 1.123 394 R CA 1.067 57.198 56.100 0.052 0.000 0.975 394 R CB -0.449 29.840 30.300 -0.018 0.000 0.866 394 R HN 0.533 nan 8.270 nan 0.000 0.446 395 A N 1.471 124.423 122.820 0.221 0.000 1.873 395 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 395 A C 2.405 180.136 177.584 0.245 0.000 1.186 395 A CA 1.540 53.785 52.037 0.347 0.000 0.616 395 A CB -0.551 18.638 19.000 0.314 0.000 0.823 395 A HN 0.358 nan 8.150 nan 0.000 0.442 396 A N -1.055 121.829 122.820 0.107 0.000 1.858 396 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 396 A C 2.119 179.760 177.584 0.095 0.000 1.190 396 A CA 1.498 53.561 52.037 0.044 0.000 0.617 396 A CB -1.067 17.950 19.000 0.029 0.000 0.827 396 A HN 0.826 nan 8.150 nan 0.000 0.443 397 W N 1.076 122.360 121.300 -0.027 0.000 2.317 397 W HA -0.217 4.445 4.660 0.002 0.000 0.318 397 W C 1.742 178.276 176.519 0.025 0.000 1.227 397 W CA 2.258 59.584 57.345 -0.031 0.000 1.269 397 W CB -0.494 28.941 29.460 -0.040 0.000 1.155 397 W HN 0.568 nan 8.180 nan 0.000 0.484 398 E N -0.896 119.560 120.200 0.425 0.000 2.338 398 E HA -0.132 4.216 4.350 -0.002 0.000 0.197 398 E C 1.999 178.763 176.600 0.274 0.000 1.007 398 E CA 1.523 58.154 56.400 0.385 0.000 0.849 398 E CB -0.065 29.926 29.700 0.484 0.000 0.774 398 E HN 0.171 nan 8.360 nan 0.000 0.506 399 T N 0.397 115.076 114.554 0.209 0.000 2.814 399 T HA -0.019 4.330 4.350 -0.002 0.000 0.254 399 T C 2.013 176.699 174.700 -0.022 0.000 1.037 399 T CA 0.963 63.144 62.100 0.134 0.000 1.143 399 T CB -0.119 68.841 68.868 0.154 0.000 0.866 399 T HN 0.221 nan 8.240 nan 0.000 0.431 400 A N 1.992 124.747 122.820 -0.109 0.000 1.855 400 A HA 0.030 4.348 4.320 -0.002 0.000 0.215 400 A C 1.397 178.771 177.584 -0.350 0.000 1.191 400 A CA 0.898 52.792 52.037 -0.237 0.000 0.613 400 A CB -0.248 18.559 19.000 -0.322 0.000 0.829 400 A HN 0.353 nan 8.150 nan 0.000 0.442 401 R N 0.743 121.010 120.500 -0.388 0.000 2.265 401 R HA 0.273 4.611 4.340 -0.002 0.000 0.319 401 R C -0.973 175.242 176.300 -0.141 0.000 1.006 401 R CA -0.636 55.249 56.100 -0.358 0.000 0.880 401 R CB 0.476 30.470 30.300 -0.509 0.000 1.077 401 R HN 0.491 nan 8.270 nan 0.000 0.454 402 H N 2.090 121.165 119.070 0.008 0.000 3.157 402 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 402 H C -0.083 175.299 175.328 0.090 0.000 0.961 402 H CA 0.723 56.803 56.048 0.054 0.000 1.428 402 H CB 0.342 30.123 29.762 0.032 0.000 1.459 402 H HN 0.407 nan 8.280 nan 0.000 0.566 403 T N 6.889 121.583 114.554 0.233 0.000 2.892 403 T HA 0.157 4.506 4.350 -0.002 0.000 0.311 403 T C -1.240 173.533 174.700 0.122 0.000 1.033 403 T CA -1.171 61.043 62.100 0.190 0.000 0.991 403 T CB 1.670 70.681 68.868 0.238 0.000 0.981 403 T HN 0.399 nan 8.240 nan 0.000 0.457 404 P HA -0.006 nan 4.420 nan 0.000 0.216 404 P C -0.104 177.155 177.300 -0.069 0.000 1.157 404 P CA 1.141 64.211 63.100 -0.051 0.000 0.880 404 P CB 0.177 31.817 31.700 -0.101 0.000 0.791 405 I N -0.751 119.799 120.570 -0.033 0.000 2.439 405 I HA 0.193 4.362 4.170 -0.002 0.000 0.283 405 I C 0.021 176.127 176.117 -0.018 0.000 1.023 405 I CA -1.159 60.121 61.300 -0.033 0.000 1.100 405 I CB 1.549 39.529 38.000 -0.034 0.000 1.238 405 I HN -0.087 nan 8.210 nan 0.000 0.445 406 N N 3.435 122.096 118.700 -0.064 0.000 2.408 406 N HA 0.306 5.044 4.740 -0.002 0.000 0.260 406 N C 0.544 175.955 175.510 -0.164 0.000 1.242 406 N CA -0.237 52.748 53.050 -0.109 0.000 0.959 406 N CB 1.260 39.545 38.487 -0.336 0.000 1.201 406 N HN 0.516 nan 8.380 nan 0.000 0.511 407 S N -1.251 114.374 115.700 -0.125 0.000 2.604 407 S HA 0.036 4.504 4.470 -0.002 0.000 0.235 407 S C 1.233 175.786 174.600 -0.079 0.000 1.043 407 S CA -0.602 57.544 58.200 -0.091 0.000 0.997 407 S CB -0.667 62.523 63.200 -0.017 0.000 0.956 407 S HN 0.798 nan 8.310 nan 0.000 0.535 408 W N 1.416 122.659 121.300 -0.094 0.000 2.418 408 W HA 0.116 4.773 4.660 -0.004 0.000 0.292 408 W C 1.374 177.800 176.519 -0.153 0.000 1.213 408 W CA 0.285 57.535 57.345 -0.159 0.000 1.283 408 W CB -0.789 28.400 29.460 -0.452 0.000 1.119 408 W HN 0.367 nan 8.180 nan 0.000 0.542 409 L N 2.991 123.661 121.223 -0.922 0.000 2.072 409 L HA 0.188 4.526 4.340 -0.002 0.000 0.205 409 L C 2.566 179.294 176.870 -0.237 0.000 1.079 409 L CA 2.739 57.149 54.840 -0.718 0.000 0.752 409 L CB -1.395 40.034 42.059 -1.051 0.000 0.906 409 L HN 0.036 nan 8.230 nan 0.000 0.436 410 G N -0.622 108.048 108.800 -0.217 0.000 2.422 410 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 410 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 410 G C 1.552 176.404 174.900 -0.080 0.000 1.140 410 G CA 0.696 45.717 45.100 -0.131 0.000 0.775 410 G HN 0.529 nan 8.290 nan 0.000 0.545 411 N N 0.422 119.128 118.700 0.010 0.000 2.270 411 N HA -0.016 4.722 4.740 -0.002 0.000 0.181 411 N C 2.232 177.862 175.510 0.201 0.000 1.016 411 N CA 0.625 53.778 53.050 0.171 0.000 0.870 411 N CB -0.069 38.574 38.487 0.260 0.000 0.979 411 N HN 0.344 nan 8.380 nan 0.000 0.431 412 I N 0.768 121.429 120.570 0.153 0.000 2.353 412 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 412 I C 2.179 178.328 176.117 0.054 0.000 1.119 412 I CA 0.570 61.944 61.300 0.124 0.000 1.417 412 I CB -0.120 38.016 38.000 0.227 0.000 1.078 412 I HN 0.096 nan 8.210 nan 0.000 0.421 413 I N 0.409 121.006 120.570 0.045 0.000 2.127 413 I HA -0.351 3.817 4.170 -0.002 0.000 0.241 413 I C 2.633 178.780 176.117 0.050 0.000 1.075 413 I CA 1.780 63.108 61.300 0.048 0.000 1.334 413 I CB -0.211 37.783 38.000 -0.010 0.000 1.040 413 I HN 0.199 nan 8.210 nan 0.000 0.405 414 M N -0.908 118.623 119.600 -0.114 0.000 2.117 414 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 414 M C 0.999 177.067 176.300 -0.387 0.000 1.065 414 M CA 1.953 57.068 55.300 -0.310 0.000 1.114 414 M CB -0.157 32.119 32.600 -0.539 0.000 1.361 414 M HN 0.153 nan 8.290 nan 0.000 0.408 415 Y N -1.018 119.235 120.300 -0.077 0.000 2.720 415 Y HA 0.433 4.981 4.550 -0.003 0.000 0.277 415 Y C 1.647 177.253 175.900 -0.491 0.000 1.144 415 Y CA -0.378 57.561 58.100 -0.269 0.000 1.221 415 Y CB -0.894 37.328 38.460 -0.397 0.000 1.163 415 Y HN 0.116 nan 8.280 nan 0.000 0.537 416 A N 0.882 123.447 122.820 -0.425 0.000 1.997 416 A HA -0.169 4.150 4.320 -0.002 0.000 0.221 416 A C -0.549 176.711 177.584 -0.540 0.000 1.172 416 A CA 1.716 53.468 52.037 -0.475 0.000 0.645 416 A CB -1.192 17.557 19.000 -0.417 0.000 0.813 416 A HN 0.294 nan 8.150 nan 0.000 0.454 417 P HA 0.063 nan 4.420 nan 0.000 0.245 417 P C 0.664 177.639 177.300 -0.543 0.000 1.203 417 P CA 0.948 63.731 63.100 -0.528 0.000 0.792 417 P CB -0.283 31.124 31.700 -0.489 0.000 0.997 418 T N -1.357 112.883 114.554 -0.524 0.000 2.932 418 T HA 0.039 4.388 4.350 -0.002 0.000 0.312 418 T C 1.226 175.479 174.700 -0.745 0.000 1.071 418 T CA -0.429 61.305 62.100 -0.610 0.000 1.128 418 T CB 0.502 68.781 68.868 -0.983 0.000 0.984 418 T HN -0.050 nan 8.240 nan 0.000 0.549 419 L N 2.812 123.508 121.223 -0.878 0.000 2.093 419 L HA 0.075 4.413 4.340 -0.002 0.000 0.208 419 L C 2.351 178.885 176.870 -0.560 0.000 1.085 419 L CA 1.268 55.550 54.840 -0.930 0.000 0.755 419 L CB -0.876 40.358 42.059 -1.374 0.000 0.904 419 L HN 0.907 nan 8.230 nan 0.000 0.435 420 W N -0.266 120.791 121.300 -0.404 0.000 2.418 420 W HA 0.098 4.758 4.660 0.001 0.000 0.292 420 W C 2.023 178.373 176.519 -0.281 0.000 1.213 420 W CA 0.671 57.815 57.345 -0.334 0.000 1.283 420 W CB -1.244 28.057 29.460 -0.264 0.000 1.119 420 W HN 0.323 nan 8.180 nan 0.000 0.542 421 A N 1.624 124.054 122.820 -0.650 0.000 1.968 421 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 421 A C 2.246 179.673 177.584 -0.263 0.000 1.169 421 A CA 1.270 53.052 52.037 -0.425 0.000 0.638 421 A CB -0.639 17.944 19.000 -0.695 0.000 0.812 421 A HN 0.277 nan 8.150 nan 0.000 0.446 422 R N -1.103 119.152 120.500 -0.407 0.000 2.057 422 R HA 0.070 4.409 4.340 -0.002 0.000 0.229 422 R C 2.257 178.342 176.300 -0.359 0.000 1.136 422 R CA 1.664 57.541 56.100 -0.371 0.000 0.952 422 R CB -0.330 29.634 30.300 -0.559 0.000 0.848 422 R HN 0.487 nan 8.270 nan 0.000 0.430 423 M N -0.155 119.072 119.600 -0.620 0.000 2.156 423 M HA -0.067 4.412 4.480 -0.002 0.000 0.264 423 M C 2.031 178.223 176.300 -0.181 0.000 1.067 423 M CA 1.602 56.545 55.300 -0.595 0.000 1.131 423 M CB 0.005 32.187 32.600 -0.698 0.000 1.368 423 M HN 0.105 nan 8.290 nan 0.000 0.416 424 I N -0.474 119.841 120.570 -0.425 0.000 2.522 424 I HA -0.158 4.010 4.170 -0.002 0.000 0.240 424 I C 2.115 178.025 176.117 -0.344 0.000 1.078 424 I CA 0.690 61.496 61.300 -0.822 0.000 1.422 424 I CB -0.349 37.117 38.000 -0.889 0.000 1.188 424 I HN 0.156 nan 8.210 nan 0.000 0.442 425 L N 0.019 121.210 121.223 -0.054 0.000 2.046 425 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 425 L C 2.623 179.752 176.870 0.432 0.000 1.077 425 L CA 1.587 56.571 54.840 0.241 0.000 0.747 425 L CB -0.477 41.791 42.059 0.349 0.000 0.896 425 L HN 0.281 nan 8.230 nan 0.000 0.432 426 M N -0.960 118.861 119.600 0.369 0.000 2.175 426 M HA -0.140 4.339 4.480 -0.002 0.000 0.264 426 M C 2.304 179.076 176.300 0.787 0.000 1.063 426 M CA 1.742 57.367 55.300 0.541 0.000 1.119 426 M CB -0.525 32.178 32.600 0.172 0.000 1.377 426 M HN 0.221 nan 8.290 nan 0.000 0.415 427 T N -1.103 113.904 114.554 0.755 0.000 2.652 427 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 427 T C 1.625 176.607 174.700 0.470 0.000 1.039 427 T CA 1.990 64.511 62.100 0.701 0.000 1.153 427 T CB -0.609 68.697 68.868 0.730 0.000 0.863 427 T HN 0.467 nan 8.240 nan 0.000 0.428 428 H N 0.687 119.923 119.070 0.276 0.000 2.265 428 H HA -0.096 4.460 4.556 -0.001 0.000 0.295 428 H C 1.840 177.057 175.328 -0.185 0.000 1.084 428 H CA 1.854 57.909 56.048 0.011 0.000 1.261 428 H CB -0.620 28.977 29.762 -0.274 0.000 1.360 428 H HN 0.339 nan 8.280 nan 0.000 0.487 429 F N -0.977 118.958 119.950 -0.026 0.000 2.186 429 F HA -0.037 4.488 4.527 -0.003 0.000 0.299 429 F C 2.170 177.887 175.800 -0.138 0.000 1.090 429 F CA 0.783 58.594 58.000 -0.315 0.000 1.307 429 F CB -0.643 37.953 39.000 -0.674 0.000 1.019 429 F HN 0.156 nan 8.300 nan 0.000 0.489 430 F N -0.181 119.913 119.950 0.241 0.000 2.407 430 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 430 F C 2.402 178.261 175.800 0.098 0.000 1.097 430 F CA 0.990 59.133 58.000 0.240 0.000 1.422 430 F CB -0.561 38.678 39.000 0.399 0.000 1.067 430 F HN -0.170 nan 8.300 nan 0.000 0.539 431 S N 0.611 116.408 115.700 0.161 0.000 2.345 431 S HA -0.169 4.300 4.470 -0.002 0.000 0.220 431 S C 2.089 176.675 174.600 -0.023 0.000 1.031 431 S CA 1.298 59.518 58.200 0.033 0.000 0.996 431 S CB -0.503 62.684 63.200 -0.021 0.000 0.882 431 S HN 0.287 nan 8.310 nan 0.000 0.445 432 I N 1.689 122.194 120.570 -0.109 0.000 2.179 432 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 432 I C 2.130 178.230 176.117 -0.029 0.000 1.088 432 I CA 1.131 62.368 61.300 -0.105 0.000 1.357 432 I CB -0.499 37.387 38.000 -0.190 0.000 1.051 432 I HN 0.212 nan 8.210 nan 0.000 0.409 433 L N 0.064 121.276 121.223 -0.018 0.000 2.079 433 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 433 L C 2.559 179.449 176.870 0.032 0.000 1.081 433 L CA 1.325 56.165 54.840 0.000 0.000 0.752 433 L CB -0.557 41.449 42.059 -0.088 0.000 0.896 433 L HN 0.300 nan 8.230 nan 0.000 0.433 434 L N -0.364 120.892 121.223 0.055 0.000 1.994 434 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 434 L C 2.888 179.778 176.870 0.033 0.000 1.071 434 L CA 1.327 56.205 54.840 0.064 0.000 0.745 434 L CB -0.572 41.529 42.059 0.069 0.000 0.892 434 L HN 0.245 nan 8.230 nan 0.000 0.431 435 A N -0.512 122.317 122.820 0.015 0.000 1.986 435 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 435 A C 1.982 179.575 177.584 0.015 0.000 1.171 435 A CA 1.905 53.946 52.037 0.007 0.000 0.640 435 A CB -0.465 18.530 19.000 -0.007 0.000 0.811 435 A HN 0.654 nan 8.150 nan 0.000 0.451 436 Q N -1.091 118.722 119.800 0.022 0.000 2.319 436 Q HA 0.154 4.493 4.340 -0.002 0.000 0.202 436 Q C -0.658 175.362 176.000 0.032 0.000 0.896 436 Q CA 0.296 56.116 55.803 0.028 0.000 0.942 436 Q CB 0.133 28.892 28.738 0.035 0.000 1.083 436 Q HN 0.755 nan 8.270 nan 0.000 0.510 437 E N 1.058 121.279 120.200 0.035 0.000 2.440 437 E HA -0.277 4.072 4.350 -0.002 0.000 0.246 437 E C 0.224 176.849 176.600 0.042 0.000 1.165 437 E CA 0.854 57.277 56.400 0.039 0.000 0.726 437 E CB -1.393 28.326 29.700 0.032 0.000 1.271 437 E HN 0.652 nan 8.360 nan 0.000 0.397 438 Q N -0.530 119.297 119.800 0.046 0.000 2.135 438 Q HA 0.271 4.610 4.340 -0.002 0.000 0.222 438 Q C 1.254 177.283 176.000 0.049 0.000 0.808 438 Q CA -0.339 55.493 55.803 0.048 0.000 1.049 438 Q CB 0.188 28.958 28.738 0.053 0.000 1.168 438 Q HN 0.386 nan 8.270 nan 0.000 0.483 439 L N 0.509 121.764 121.223 0.053 0.000 2.189 439 L HA -0.084 4.254 4.340 -0.002 0.000 0.214 439 L C 1.931 178.840 176.870 0.065 0.000 1.097 439 L CA 1.609 56.482 54.840 0.055 0.000 0.764 439 L CB -0.185 41.943 42.059 0.116 0.000 0.900 439 L HN 0.527 nan 8.230 nan 0.000 0.436 440 G N -0.687 108.151 108.800 0.063 0.000 3.284 440 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.236 440 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.236 440 G C 0.483 175.411 174.900 0.047 0.000 1.158 440 G CA -0.349 44.785 45.100 0.058 0.000 0.774 440 G HN 0.126 nan 8.290 nan 0.000 0.545 441 K N 1.586 122.015 120.400 0.048 0.000 2.285 441 K HA 0.581 4.899 4.320 -0.002 0.000 0.286 441 K C 0.522 177.149 176.600 0.046 0.000 1.072 441 K CA -0.677 55.637 56.287 0.046 0.000 0.913 441 K CB 0.738 33.268 32.500 0.050 0.000 1.067 441 K HN 0.020 nan 8.250 nan 0.000 0.479 442 A N 5.343 128.189 122.820 0.043 0.000 2.567 442 A HA 0.151 4.470 4.320 -0.002 0.000 0.240 442 A C -0.368 177.245 177.584 0.049 0.000 1.053 442 A CA 0.197 52.260 52.037 0.044 0.000 0.755 442 A CB -0.036 18.995 19.000 0.051 0.000 0.978 442 A HN 0.783 nan 8.150 nan 0.000 0.507 443 L N 2.007 123.251 121.223 0.034 0.000 2.354 443 L HA 0.358 4.697 4.340 -0.002 0.000 0.269 443 L C -0.620 176.272 176.870 0.037 0.000 1.005 443 L CA -0.996 53.857 54.840 0.021 0.000 0.819 443 L CB 1.916 43.948 42.059 -0.044 0.000 1.311 443 L HN 0.601 nan 8.230 nan 0.000 0.423 444 D N 1.729 122.158 120.400 0.048 0.000 2.374 444 D HA 0.171 4.809 4.640 -0.002 0.000 0.240 444 D C -0.708 175.602 176.300 0.018 0.000 1.229 444 D CA 0.026 54.077 54.000 0.085 0.000 0.895 444 D CB 0.886 41.751 40.800 0.107 0.000 1.046 444 D HN 0.323 nan 8.370 nan 0.000 0.498 445 C N 2.701 122.029 119.300 0.047 0.000 2.329 445 C HA 0.413 4.871 4.460 -0.002 0.000 0.329 445 C C 0.317 175.341 174.990 0.057 0.000 1.275 445 C CA -0.914 58.108 59.018 0.006 0.000 1.726 445 C CB 0.547 28.303 27.740 0.027 0.000 2.291 445 C HN 0.548 nan 8.230 nan 0.000 0.514 446 Q N 2.853 122.645 119.800 -0.013 0.000 2.312 446 Q HA 0.844 5.182 4.340 -0.002 0.000 0.263 446 Q C -1.350 174.636 176.000 -0.024 0.000 0.995 446 Q CA -0.251 55.538 55.803 -0.022 0.000 0.853 446 Q CB 1.156 29.872 28.738 -0.036 0.000 1.300 446 Q HN 0.707 nan 8.270 nan 0.000 0.448 447 I N 4.033 124.599 120.570 -0.007 0.000 2.499 447 I HA 0.355 4.523 4.170 -0.002 0.000 0.288 447 I C -0.499 175.496 176.117 -0.203 0.000 1.048 447 I CA -0.931 60.258 61.300 -0.186 0.000 1.062 447 I CB 0.764 38.646 38.000 -0.197 0.000 1.238 447 I HN 0.885 nan 8.210 nan 0.000 0.426 448 Y N 3.818 124.034 120.300 -0.140 0.000 2.885 448 Y HA -0.369 4.179 4.550 -0.003 0.000 0.466 448 Y C 1.831 177.718 175.900 -0.023 0.000 1.189 448 Y CA 0.769 58.756 58.100 -0.189 0.000 2.539 448 Y CB -0.994 37.058 38.460 -0.681 0.000 1.224 448 Y HN 0.698 nan 8.280 nan 0.000 0.631 449 G N 0.433 109.417 108.800 0.307 0.000 3.088 449 G HA2 0.452 4.410 3.960 -0.002 0.000 0.212 449 G HA3 0.452 4.410 3.960 -0.002 0.000 0.212 449 G C 0.045 175.032 174.900 0.145 0.000 1.173 449 G CA 0.513 45.733 45.100 0.200 0.000 0.779 449 G HN 0.746 nan 8.290 nan 0.000 0.540 450 A N -0.850 122.086 122.820 0.192 0.000 2.264 450 A HA 0.662 4.981 4.320 -0.002 0.000 0.304 450 A C -0.514 176.904 177.584 -0.278 0.000 1.100 450 A CA -0.365 51.664 52.037 -0.013 0.000 0.839 450 A CB 1.013 20.080 19.000 0.112 0.000 1.121 450 A HN 0.246 nan 8.150 nan 0.000 0.496 451 C N -0.142 118.873 119.300 -0.474 0.000 2.498 451 C HA 0.762 5.221 4.460 -0.002 0.000 0.316 451 C C -1.135 173.486 174.990 -0.616 0.000 1.209 451 C CA -0.502 58.296 59.018 -0.367 0.000 1.518 451 C CB -0.090 27.642 27.740 -0.014 0.000 2.147 451 C HN 0.743 nan 8.230 nan 0.000 0.483 452 Y N 0.324 120.714 120.300 0.150 0.000 2.576 452 Y HA 0.583 5.131 4.550 -0.003 0.000 0.346 452 Y C 0.280 176.229 175.900 0.082 0.000 1.018 452 Y CA -0.759 57.376 58.100 0.057 0.000 1.050 452 Y CB 1.490 40.023 38.460 0.122 0.000 1.280 452 Y HN 0.485 nan 8.280 nan 0.000 0.474 453 S N 2.446 118.259 115.700 0.190 0.000 2.448 453 S HA 0.695 5.164 4.470 -0.002 0.000 0.320 453 S C -1.112 173.529 174.600 0.068 0.000 1.071 453 S CA -0.323 57.967 58.200 0.149 0.000 1.113 453 S CB -0.620 62.685 63.200 0.174 0.000 0.972 453 S HN 0.511 nan 8.310 nan 0.000 0.465 454 I N 3.984 124.585 120.570 0.051 0.000 2.466 454 I HA 0.366 4.535 4.170 -0.002 0.000 0.289 454 I C -0.136 175.984 176.117 0.005 0.000 1.026 454 I CA -0.609 60.697 61.300 0.010 0.000 1.078 454 I CB 2.149 40.161 38.000 0.020 0.000 1.249 454 I HN 0.504 nan 8.210 nan 0.000 0.429 455 E N 6.982 127.190 120.200 0.012 0.000 2.289 455 E HA 0.170 4.518 4.350 -0.002 0.000 0.278 455 E C -1.756 174.874 176.600 0.050 0.000 1.032 455 E CA -1.531 54.888 56.400 0.030 0.000 0.854 455 E CB 1.119 30.841 29.700 0.036 0.000 1.046 455 E HN 0.328 nan 8.360 nan 0.000 0.409 456 P HA -0.153 nan 4.420 nan 0.000 0.219 456 P C 0.932 178.369 177.300 0.229 0.000 1.146 456 P CA 0.997 64.145 63.100 0.081 0.000 0.808 456 P CB 0.242 31.893 31.700 -0.081 0.000 0.779 457 L N -0.821 120.513 121.223 0.185 0.000 2.353 457 L HA -0.133 4.206 4.340 -0.002 0.000 0.220 457 L C 1.199 178.163 176.870 0.157 0.000 1.133 457 L CA 1.182 56.150 54.840 0.214 0.000 0.798 457 L CB -0.535 41.610 42.059 0.144 0.000 0.922 457 L HN -0.023 nan 8.230 nan 0.000 0.445 458 D N -0.600 119.872 120.400 0.120 0.000 2.339 458 D HA 0.020 4.658 4.640 -0.002 0.000 0.217 458 D C 2.144 178.508 176.300 0.106 0.000 1.050 458 D CA 0.170 54.215 54.000 0.075 0.000 0.856 458 D CB 0.435 41.252 40.800 0.028 0.000 0.922 458 D HN 0.278 nan 8.370 nan 0.000 0.518 459 L N 0.982 122.312 121.223 0.177 0.000 2.012 459 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 459 L C -0.537 176.452 176.870 0.199 0.000 1.073 459 L CA 1.666 56.634 54.840 0.213 0.000 0.748 459 L CB -1.037 41.218 42.059 0.326 0.000 0.891 459 L HN 0.037 nan 8.230 nan 0.000 0.431 460 P HA -0.216 nan 4.420 nan 0.000 0.216 460 P C 1.402 178.797 177.300 0.157 0.000 1.153 460 P CA 1.277 64.453 63.100 0.126 0.000 0.848 460 P CB -0.002 31.586 31.700 -0.187 0.000 0.787 461 Q N -0.524 119.309 119.800 0.054 0.000 2.084 461 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 461 Q C 2.069 178.124 176.000 0.092 0.000 0.978 461 Q CA 1.391 57.218 55.803 0.039 0.000 0.844 461 Q CB -0.536 28.202 28.738 -0.000 0.000 0.898 461 Q HN 0.194 nan 8.270 nan 0.000 0.426 462 I N 0.333 120.975 120.570 0.121 0.000 2.142 462 I HA -0.320 3.849 4.170 -0.002 0.000 0.240 462 I C 2.232 178.464 176.117 0.192 0.000 1.078 462 I CA 1.111 62.513 61.300 0.170 0.000 1.343 462 I CB -0.230 37.888 38.000 0.196 0.000 1.046 462 I HN 0.254 nan 8.210 nan 0.000 0.405 463 I N 0.494 121.192 120.570 0.213 0.000 2.226 463 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 463 I C 2.656 178.836 176.117 0.105 0.000 1.100 463 I CA 1.488 62.917 61.300 0.214 0.000 1.374 463 I CB -0.438 37.668 38.000 0.176 0.000 1.057 463 I HN 0.351 nan 8.210 nan 0.000 0.413 464 E N 1.367 121.646 120.200 0.133 0.000 2.058 464 E HA -0.322 4.027 4.350 -0.002 0.000 0.194 464 E C 2.312 178.941 176.600 0.049 0.000 0.997 464 E CA 1.471 57.924 56.400 0.089 0.000 0.801 464 E CB -0.014 29.789 29.700 0.172 0.000 0.746 464 E HN 0.216 nan 8.360 nan 0.000 0.450 465 R N 0.182 120.720 120.500 0.063 0.000 2.070 465 R HA -0.105 4.233 4.340 -0.002 0.000 0.233 465 R C 2.286 178.624 176.300 0.064 0.000 1.137 465 R CA 1.365 57.491 56.100 0.044 0.000 0.945 465 R CB -0.651 29.688 30.300 0.065 0.000 0.845 465 R HN 0.247 nan 8.270 nan 0.000 0.430 466 L N -0.261 120.988 121.223 0.043 0.000 2.156 466 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 466 L C 1.727 178.358 176.870 -0.398 0.000 1.095 466 L CA 1.689 56.432 54.840 -0.162 0.000 0.770 466 L CB -0.408 41.431 42.059 -0.367 0.000 0.914 466 L HN 0.378 nan 8.230 nan 0.000 0.439 467 H N -2.025 117.031 119.070 -0.024 0.000 3.255 467 H HA 0.463 5.018 4.556 -0.003 0.000 0.256 467 H C 0.951 176.226 175.328 -0.088 0.000 1.049 467 H CA 0.629 56.633 56.048 -0.072 0.000 1.202 467 H CB 0.711 30.386 29.762 -0.146 0.000 1.497 467 H HN 0.161 nan 8.280 nan 0.000 0.503 468 G N 1.198 110.003 108.800 0.008 0.000 2.705 468 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.686 468 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.686 468 G C 0.680 175.524 174.900 -0.092 0.000 1.285 468 G CA -0.144 44.947 45.100 -0.015 0.000 0.800 468 G HN 0.218 nan 8.290 nan 0.000 0.611 469 L N 1.224 122.448 121.223 0.001 0.000 2.263 469 L HA -0.166 4.173 4.340 -0.002 0.000 0.216 469 L C 3.174 180.064 176.870 0.034 0.000 1.111 469 L CA 2.328 57.231 54.840 0.105 0.000 0.773 469 L CB -0.415 41.785 42.059 0.235 0.000 0.906 469 L HN 0.984 nan 8.230 nan 0.000 0.439 470 S N -0.134 115.548 115.700 -0.030 0.000 2.442 470 S HA -0.159 4.310 4.470 -0.002 0.000 0.236 470 S C 2.122 176.637 174.600 -0.141 0.000 1.007 470 S CA 0.755 58.930 58.200 -0.042 0.000 0.965 470 S CB -0.318 62.853 63.200 -0.047 0.000 0.773 470 S HN 0.375 nan 8.310 nan 0.000 0.504 471 A N 0.862 123.487 122.820 -0.324 0.000 2.024 471 A HA 0.106 4.425 4.320 -0.002 0.000 0.220 471 A C 1.545 178.924 177.584 -0.340 0.000 1.164 471 A CA 1.163 52.935 52.037 -0.442 0.000 0.643 471 A CB -0.905 17.721 19.000 -0.624 0.000 0.806 471 A HN 0.626 nan 8.150 nan 0.000 0.451 472 F N -0.053 119.920 119.950 0.038 0.000 2.797 472 F HA 0.109 4.635 4.527 -0.002 0.000 0.302 472 F C 1.982 177.836 175.800 0.090 0.000 1.130 472 F CA 1.126 59.177 58.000 0.085 0.000 1.387 472 F CB -0.294 38.805 39.000 0.165 0.000 1.107 472 F HN 0.289 nan 8.300 nan 0.000 0.577 473 T N -3.430 111.232 114.554 0.179 0.000 3.058 473 T HA 0.323 4.671 4.350 -0.002 0.000 0.278 473 T C 0.375 175.136 174.700 0.102 0.000 0.974 473 T CA -0.113 62.082 62.100 0.157 0.000 0.893 473 T CB -0.506 68.444 68.868 0.136 0.000 1.138 473 T HN -0.054 nan 8.240 nan 0.000 0.529 474 L N 3.118 124.324 121.223 -0.028 0.000 2.483 474 L HA 0.471 4.810 4.340 -0.002 0.000 0.275 474 L C 0.690 177.454 176.870 -0.177 0.000 1.220 474 L CA 0.009 54.705 54.840 -0.241 0.000 0.833 474 L CB 0.007 41.787 42.059 -0.466 0.000 1.102 474 L HN 0.674 nan 8.230 nan 0.000 0.490 475 H N -1.235 117.599 119.070 -0.394 0.000 2.863 475 H HA 0.215 4.769 4.556 -0.002 0.000 0.274 475 H C -0.113 175.042 175.328 -0.288 0.000 1.457 475 H CA -0.498 55.404 56.048 -0.243 0.000 1.151 475 H CB 0.752 30.499 29.762 -0.026 0.000 1.844 475 H HN 0.432 nan 8.280 nan 0.000 0.562 476 S N -0.123 115.580 115.700 0.005 0.000 3.524 476 S HA -0.234 4.234 4.470 -0.002 0.000 0.377 476 S C -0.777 173.786 174.600 -0.061 0.000 0.949 476 S CA 0.425 58.626 58.200 0.001 0.000 1.264 476 S CB -2.145 60.992 63.200 -0.106 0.000 0.918 476 S HN 0.587 nan 8.310 nan 0.000 0.517 477 Y N 2.237 122.566 120.300 0.047 0.000 2.357 477 Y HA 0.345 4.894 4.550 -0.002 0.000 0.340 477 Y C 1.432 177.377 175.900 0.075 0.000 1.260 477 Y CA 0.505 58.637 58.100 0.054 0.000 1.425 477 Y CB 0.502 38.986 38.460 0.039 0.000 1.326 477 Y HN 0.623 nan 8.280 nan 0.000 0.580 478 S N 2.148 118.000 115.700 0.254 0.000 2.589 478 S HA 0.093 4.561 4.470 -0.002 0.000 0.265 478 S C -1.920 172.763 174.600 0.137 0.000 1.342 478 S CA -1.060 57.232 58.200 0.154 0.000 1.005 478 S CB 0.966 64.233 63.200 0.112 0.000 0.909 478 S HN 0.448 nan 8.310 nan 0.000 0.555 479 P HA 0.026 nan 4.420 nan 0.000 0.214 479 P C 1.791 179.128 177.300 0.062 0.000 1.162 479 P CA 1.752 64.897 63.100 0.074 0.000 0.879 479 P CB -0.709 31.025 31.700 0.057 0.000 0.786 480 G N 0.048 108.880 108.800 0.053 0.000 2.422 480 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 480 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 480 G C 1.682 176.606 174.900 0.039 0.000 1.146 480 G CA 0.926 46.048 45.100 0.037 0.000 0.769 480 G HN 0.280 nan 8.290 nan 0.000 0.547 481 E N 0.599 120.839 120.200 0.065 0.000 2.072 481 E HA -0.019 4.329 4.350 -0.002 0.000 0.191 481 E C 2.393 179.025 176.600 0.052 0.000 0.985 481 E CA 0.671 57.117 56.400 0.076 0.000 0.801 481 E CB -0.386 29.403 29.700 0.147 0.000 0.750 481 E HN 0.474 nan 8.360 nan 0.000 0.452 482 I N 0.696 121.304 120.570 0.063 0.000 2.226 482 I HA -0.267 3.901 4.170 -0.002 0.000 0.245 482 I C 1.832 177.964 176.117 0.024 0.000 1.100 482 I CA 0.947 62.270 61.300 0.040 0.000 1.374 482 I CB -0.347 37.696 38.000 0.072 0.000 1.057 482 I HN 0.172 nan 8.210 nan 0.000 0.413 483 N N 0.798 119.514 118.700 0.028 0.000 2.084 483 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 483 N C 1.870 177.379 175.510 -0.002 0.000 1.030 483 N CA 1.167 54.227 53.050 0.016 0.000 0.849 483 N CB -0.425 38.074 38.487 0.019 0.000 1.012 483 N HN 0.251 nan 8.380 nan 0.000 0.423 484 R N 0.707 121.201 120.500 -0.010 0.000 2.103 484 R HA -0.090 4.249 4.340 -0.002 0.000 0.242 484 R C 1.739 177.997 176.300 -0.069 0.000 1.142 484 R CA 1.201 57.277 56.100 -0.040 0.000 0.960 484 R CB -0.209 30.063 30.300 -0.047 0.000 0.858 484 R HN 0.014 nan 8.270 nan 0.000 0.439 485 V N 0.842 120.721 119.914 -0.058 0.000 2.270 485 V HA -0.192 3.926 4.120 -0.002 0.000 0.245 485 V C 2.515 178.577 176.094 -0.053 0.000 1.043 485 V CA 1.852 64.103 62.300 -0.081 0.000 1.014 485 V CB -0.860 30.941 31.823 -0.036 0.000 0.645 485 V HN 0.572 nan 8.190 nan 0.000 0.447 486 A N 0.032 122.840 122.820 -0.019 0.000 1.873 486 A HA -0.311 4.008 4.320 -0.002 0.000 0.218 486 A C 2.603 180.184 177.584 -0.005 0.000 1.193 486 A CA 2.694 54.733 52.037 0.003 0.000 0.629 486 A CB -1.112 17.898 19.000 0.017 0.000 0.826 486 A HN 0.555 nan 8.150 nan 0.000 0.447 487 S N -1.207 114.485 115.700 -0.013 0.000 2.387 487 S HA -0.229 4.239 4.470 -0.002 0.000 0.230 487 S C 1.958 176.542 174.600 -0.026 0.000 1.035 487 S CA 1.869 60.060 58.200 -0.014 0.000 1.014 487 S CB -0.946 62.245 63.200 -0.015 0.000 0.836 487 S HN 0.638 nan 8.310 nan 0.000 0.466 488 C N 1.023 120.290 119.300 -0.055 0.000 2.466 488 C HA 0.212 4.670 4.460 -0.002 0.000 0.278 488 C C 2.594 177.547 174.990 -0.062 0.000 1.288 488 C CA 0.338 59.311 59.018 -0.075 0.000 1.722 488 C CB -1.488 26.169 27.740 -0.139 0.000 2.017 488 C HN 0.599 nan 8.230 nan 0.000 0.488 489 L N 0.461 121.657 121.223 -0.047 0.000 2.079 489 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 489 L C 2.842 179.695 176.870 -0.028 0.000 1.081 489 L CA 1.665 56.495 54.840 -0.017 0.000 0.752 489 L CB -0.760 41.321 42.059 0.036 0.000 0.896 489 L HN 0.429 nan 8.230 nan 0.000 0.433 490 R N 0.208 120.699 120.500 -0.015 0.000 2.073 490 R HA -0.169 4.170 4.340 -0.002 0.000 0.229 490 R C 2.327 178.620 176.300 -0.011 0.000 1.120 490 R CA 1.228 57.324 56.100 -0.007 0.000 0.967 490 R CB -0.245 30.067 30.300 0.020 0.000 0.862 490 R HN 0.297 nan 8.270 nan 0.000 0.436 491 K N 1.228 121.629 120.400 0.001 0.000 2.147 491 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 491 K C 1.690 178.308 176.600 0.030 0.000 1.049 491 K CA 1.209 57.526 56.287 0.050 0.000 0.936 491 K CB 0.070 32.591 32.500 0.035 0.000 0.722 491 K HN 0.167 nan 8.250 nan 0.000 0.446 492 L N -0.488 120.662 121.223 -0.121 0.000 2.529 492 L HA 0.183 4.522 4.340 -0.002 0.000 0.223 492 L C 1.037 177.536 176.870 -0.618 0.000 1.113 492 L CA 0.501 55.224 54.840 -0.195 0.000 0.861 492 L CB 0.206 42.216 42.059 -0.082 0.000 1.012 492 L HN 0.616 nan 8.230 nan 0.000 0.461 493 G N 0.788 109.096 108.800 -0.820 0.000 2.137 493 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.237 493 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.237 493 G C 0.107 174.876 174.900 -0.219 0.000 1.002 493 G CA 0.022 44.679 45.100 -0.737 0.000 0.702 493 G HN 0.096 nan 8.290 nan 0.000 0.515 494 V N 1.138 120.991 119.914 -0.101 0.000 2.583 494 V HA 0.407 4.526 4.120 -0.002 0.000 0.287 494 V C -1.188 174.996 176.094 0.149 0.000 1.051 494 V CA -1.512 60.841 62.300 0.088 0.000 1.010 494 V CB 1.264 33.159 31.823 0.120 0.000 0.988 494 V HN 0.129 nan 8.190 nan 0.000 0.478 495 P HA 0.128 nan 4.420 nan 0.000 0.267 495 P C -2.479 174.960 177.300 0.231 0.000 1.200 495 P CA -0.787 62.339 63.100 0.042 0.000 0.772 495 P CB -0.188 31.318 31.700 -0.323 0.000 0.855 496 P HA 0.082 nan 4.420 nan 0.000 0.272 496 P C 0.966 178.450 177.300 0.307 0.000 1.223 496 P CA -0.039 63.169 63.100 0.180 0.000 0.784 496 P CB 0.710 32.462 31.700 0.086 0.000 0.923 497 L N 1.182 122.609 121.223 0.340 0.000 2.137 497 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 497 L C 2.666 179.742 176.870 0.344 0.000 1.085 497 L CA 1.775 56.850 54.840 0.393 0.000 0.760 497 L CB -0.665 41.513 42.059 0.198 0.000 0.893 497 L HN 0.424 nan 8.230 nan 0.000 0.434 498 R N -1.093 119.534 120.500 0.213 0.000 2.148 498 R HA -0.080 4.259 4.340 -0.002 0.000 0.227 498 R C 2.109 178.491 176.300 0.137 0.000 1.103 498 R CA 1.580 57.782 56.100 0.169 0.000 0.983 498 R CB -0.709 29.650 30.300 0.097 0.000 0.874 498 R HN 0.304 nan 8.270 nan 0.000 0.451 499 T N 0.160 114.741 114.554 0.044 0.000 2.857 499 T HA -0.097 4.251 4.350 -0.002 0.000 0.266 499 T C 1.237 175.875 174.700 -0.103 0.000 1.048 499 T CA 1.029 63.065 62.100 -0.106 0.000 1.139 499 T CB -0.138 68.552 68.868 -0.297 0.000 0.874 499 T HN 0.408 nan 8.240 nan 0.000 0.455 500 W N 1.721 123.129 121.300 0.180 0.000 2.388 500 W HA 0.097 4.756 4.660 -0.002 0.000 0.294 500 W C 2.634 179.363 176.519 0.350 0.000 1.212 500 W CA 0.212 57.705 57.345 0.245 0.000 1.271 500 W CB -0.193 29.411 29.460 0.240 0.000 1.126 500 W HN 0.083 nan 8.180 nan 0.000 0.535 501 R N -0.040 120.796 120.500 0.561 0.000 2.081 501 R HA -0.232 4.107 4.340 -0.002 0.000 0.235 501 R C 2.011 178.426 176.300 0.193 0.000 1.131 501 R CA 2.148 58.522 56.100 0.456 0.000 0.960 501 R CB -0.802 29.763 30.300 0.441 0.000 0.856 501 R HN 0.237 nan 8.270 nan 0.000 0.436 502 H N 0.447 119.566 119.070 0.081 0.000 2.321 502 H HA -0.032 4.522 4.556 -0.003 0.000 0.300 502 H C 2.125 177.435 175.328 -0.030 0.000 1.087 502 H CA 2.313 58.359 56.048 -0.002 0.000 1.319 502 H CB 0.064 29.811 29.762 -0.024 0.000 1.379 502 H HN 0.165 nan 8.280 nan 0.000 0.501 503 R N -0.178 120.325 120.500 0.005 0.000 2.091 503 R HA -0.100 4.238 4.340 -0.002 0.000 0.238 503 R C 2.590 178.815 176.300 -0.125 0.000 1.136 503 R CA 1.190 57.253 56.100 -0.061 0.000 0.959 503 R CB -0.417 29.904 30.300 0.034 0.000 0.856 503 R HN 0.392 nan 8.270 nan 0.000 0.437 504 A N 1.132 123.920 122.820 -0.053 0.000 1.908 504 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 504 A C 2.079 179.380 177.584 -0.471 0.000 1.181 504 A CA 1.473 53.327 52.037 -0.305 0.000 0.627 504 A CB -0.423 18.483 19.000 -0.157 0.000 0.818 504 A HN 0.234 nan 8.150 nan 0.000 0.445 505 R N -0.955 119.341 120.500 -0.340 0.000 2.096 505 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 505 R C 2.647 178.766 176.300 -0.303 0.000 1.127 505 R CA 1.427 57.339 56.100 -0.313 0.000 0.968 505 R CB -0.356 29.787 30.300 -0.263 0.000 0.861 505 R HN 0.552 nan 8.270 nan 0.000 0.440 506 S N 0.009 115.517 115.700 -0.319 0.000 2.355 506 S HA -0.088 4.380 4.470 -0.002 0.000 0.222 506 S C 1.989 176.449 174.600 -0.233 0.000 1.031 506 S CA 1.113 59.161 58.200 -0.253 0.000 0.993 506 S CB -0.061 63.001 63.200 -0.231 0.000 0.859 506 S HN 0.101 nan 8.310 nan 0.000 0.453 507 V N 2.471 122.203 119.914 -0.302 0.000 2.287 507 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 507 V C 2.647 178.535 176.094 -0.344 0.000 1.053 507 V CA 2.271 64.375 62.300 -0.327 0.000 1.027 507 V CB -0.796 30.747 31.823 -0.467 0.000 0.646 507 V HN 0.490 nan 8.190 nan 0.000 0.447 508 R N 0.306 120.523 120.500 -0.473 0.000 2.091 508 R HA -0.193 4.145 4.340 -0.002 0.000 0.238 508 R C 2.307 178.512 176.300 -0.157 0.000 1.136 508 R CA 1.802 57.731 56.100 -0.285 0.000 0.959 508 R CB -0.497 29.641 30.300 -0.269 0.000 0.856 508 R HN 0.476 nan 8.270 nan 0.000 0.437 509 A N 1.413 124.134 122.820 -0.165 0.000 1.883 509 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 509 A C 2.028 179.566 177.584 -0.077 0.000 1.186 509 A CA 1.836 53.806 52.037 -0.111 0.000 0.624 509 A CB -0.412 18.519 19.000 -0.115 0.000 0.822 509 A HN 0.395 nan 8.150 nan 0.000 0.444 510 K N -0.447 119.906 120.400 -0.078 0.000 2.026 510 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 510 K C 1.923 178.517 176.600 -0.010 0.000 1.048 510 K CA 1.428 57.691 56.287 -0.040 0.000 0.929 510 K CB -0.454 32.025 32.500 -0.036 0.000 0.713 510 K HN 0.465 nan 8.250 nan 0.000 0.439 511 L N 1.057 122.277 121.223 -0.004 0.000 2.046 511 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 511 L C 2.409 179.295 176.870 0.026 0.000 1.077 511 L CA 1.093 55.959 54.840 0.043 0.000 0.747 511 L CB -0.490 41.614 42.059 0.074 0.000 0.896 511 L HN 0.167 nan 8.230 nan 0.000 0.432 512 L N -0.384 120.837 121.223 -0.003 0.000 2.083 512 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 512 L C 2.897 179.766 176.870 -0.003 0.000 1.083 512 L CA 1.559 56.395 54.840 -0.006 0.000 0.752 512 L CB -0.566 41.475 42.059 -0.030 0.000 0.899 512 L HN 0.431 nan 8.230 nan 0.000 0.433 513 S N -0.519 115.176 115.700 -0.008 0.000 2.419 513 S HA -0.231 4.237 4.470 -0.002 0.000 0.233 513 S C 1.733 176.337 174.600 0.006 0.000 1.016 513 S CA 0.970 59.167 58.200 -0.005 0.000 0.974 513 S CB -0.289 62.904 63.200 -0.011 0.000 0.786 513 S HN 0.552 nan 8.310 nan 0.000 0.492 514 Q N 1.046 120.856 119.800 0.017 0.000 2.451 514 Q HA 0.328 4.667 4.340 -0.002 0.000 0.206 514 Q C 1.359 177.376 176.000 0.029 0.000 0.947 514 Q CA 0.134 55.953 55.803 0.027 0.000 0.937 514 Q CB -0.372 28.390 28.738 0.040 0.000 1.025 514 Q HN 0.726 nan 8.270 nan 0.000 0.511 515 G N 0.583 109.398 108.800 0.026 0.000 2.749 515 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.242 515 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.242 515 G C 0.489 175.410 174.900 0.035 0.000 1.364 515 G CA -0.217 44.898 45.100 0.026 0.000 0.888 515 G HN 0.762 nan 8.290 nan 0.000 0.566 516 G N -0.976 107.843 108.800 0.032 0.000 2.582 516 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.288 516 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.288 516 G C 1.184 176.109 174.900 0.042 0.000 1.247 516 G CA 1.351 46.471 45.100 0.034 0.000 0.972 516 G HN 1.401 nan 8.290 nan 0.000 0.557 517 R N 0.236 120.764 120.500 0.046 0.000 2.120 517 R HA 0.033 4.371 4.340 -0.002 0.000 0.234 517 R C 3.205 179.554 176.300 0.082 0.000 1.123 517 R CA 1.918 58.051 56.100 0.055 0.000 0.975 517 R CB -0.571 29.764 30.300 0.059 0.000 0.866 517 R HN 0.668 nan 8.270 nan 0.000 0.446 518 A N 0.977 123.853 122.820 0.094 0.000 1.898 518 A HA -0.092 4.226 4.320 -0.002 0.000 0.216 518 A C 2.329 179.971 177.584 0.097 0.000 1.181 518 A CA 1.601 53.713 52.037 0.124 0.000 0.620 518 A CB -0.517 18.554 19.000 0.118 0.000 0.819 518 A HN 0.388 nan 8.150 nan 0.000 0.442 519 A N -0.148 122.713 122.820 0.067 0.000 1.933 519 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 519 A C 2.063 179.685 177.584 0.063 0.000 1.175 519 A CA 1.476 53.543 52.037 0.050 0.000 0.628 519 A CB -0.618 18.403 19.000 0.034 0.000 0.814 519 A HN 0.476 nan 8.150 nan 0.000 0.444 520 I N -0.594 120.021 120.570 0.074 0.000 2.264 520 I HA -0.343 3.825 4.170 -0.002 0.000 0.248 520 I C 2.449 178.618 176.117 0.088 0.000 1.111 520 I CA 1.140 62.504 61.300 0.107 0.000 1.382 520 I CB -0.373 37.647 38.000 0.033 0.000 1.060 520 I HN 0.389 nan 8.210 nan 0.000 0.418 521 C N 0.572 119.900 119.300 0.048 0.000 2.429 521 C HA -0.090 4.368 4.460 -0.002 0.000 0.277 521 C C 2.981 177.978 174.990 0.012 0.000 1.262 521 C CA 1.034 60.041 59.018 -0.018 0.000 1.733 521 C CB -1.742 26.010 27.740 0.020 0.000 2.010 521 C HN 0.678 nan 8.230 nan 0.000 0.483 522 G N -0.027 108.818 108.800 0.075 0.000 2.433 522 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 522 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 522 G C 1.707 176.636 174.900 0.048 0.000 1.186 522 G CA 0.854 46.017 45.100 0.105 0.000 0.779 522 G HN 0.582 nan 8.290 nan 0.000 0.543 523 R N -0.941 119.555 120.500 -0.007 0.000 2.080 523 R HA -0.115 4.224 4.340 -0.002 0.000 0.236 523 R C 2.326 178.480 176.300 -0.243 0.000 1.137 523 R CA 1.730 57.753 56.100 -0.128 0.000 0.943 523 R CB -0.374 29.834 30.300 -0.154 0.000 0.846 523 R HN 0.474 nan 8.270 nan 0.000 0.431 524 Y N -0.047 120.087 120.300 -0.276 0.000 2.301 524 Y HA 0.053 4.602 4.550 -0.003 0.000 0.295 524 Y C 2.067 177.721 175.900 -0.410 0.000 1.119 524 Y CA 0.648 58.438 58.100 -0.517 0.000 1.162 524 Y CB -0.037 37.798 38.460 -1.042 0.000 1.046 524 Y HN -0.021 nan 8.280 nan 0.000 0.538 525 L N -1.637 119.461 121.223 -0.210 0.000 2.201 525 L HA -0.129 4.209 4.340 -0.002 0.000 0.212 525 L C 0.594 177.192 176.870 -0.452 0.000 1.105 525 L CA 1.266 55.905 54.840 -0.334 0.000 0.775 525 L CB -0.263 41.368 42.059 -0.712 0.000 0.913 525 L HN 0.177 nan 8.230 nan 0.000 0.440 526 F N -1.556 118.352 119.950 -0.069 0.000 2.735 526 F HA 0.160 4.685 4.527 -0.002 0.000 0.304 526 F C 1.581 177.062 175.800 -0.532 0.000 1.119 526 F CA -0.473 57.297 58.000 -0.383 0.000 1.280 526 F CB -0.536 38.244 39.000 -0.367 0.000 0.994 526 F HN -0.031 nan 8.300 nan 0.000 0.520 527 N N 1.193 119.817 118.700 -0.127 0.000 2.289 527 N HA -0.214 4.524 4.740 -0.002 0.000 0.184 527 N C 2.017 177.494 175.510 -0.056 0.000 1.016 527 N CA 1.855 54.847 53.050 -0.097 0.000 0.872 527 N CB -0.254 38.209 38.487 -0.040 0.000 0.973 527 N HN 0.494 nan 8.380 nan 0.000 0.433 528 W N -0.622 120.733 121.300 0.092 0.000 2.421 528 W HA 0.126 4.785 4.660 -0.001 0.000 0.270 528 W C 1.227 177.815 176.519 0.115 0.000 1.233 528 W CA 0.626 58.034 57.345 0.105 0.000 1.226 528 W CB -0.789 28.746 29.460 0.126 0.000 1.121 528 W HN 0.130 nan 8.180 nan 0.000 0.579 529 A N 0.891 123.281 122.820 -0.718 0.000 2.218 529 A HA 0.272 4.591 4.320 -0.002 0.000 0.209 529 A C 0.862 178.297 177.584 -0.248 0.000 1.168 529 A CA 0.402 52.034 52.037 -0.675 0.000 0.804 529 A CB -0.242 18.019 19.000 -1.231 0.000 0.834 529 A HN 0.029 nan 8.150 nan 0.000 0.482 530 V N 1.694 121.498 119.914 -0.184 0.000 2.220 530 V HA 0.201 4.320 4.120 -0.002 0.000 0.265 530 V C -0.037 176.031 176.094 -0.044 0.000 1.078 530 V CA -0.553 61.683 62.300 -0.107 0.000 0.872 530 V CB 0.226 31.971 31.823 -0.129 0.000 1.121 530 V HN 0.484 nan 8.190 nan 0.000 0.460 531 R N 2.794 123.290 120.500 -0.006 0.000 2.458 531 R HA 0.313 4.652 4.340 -0.002 0.000 0.303 531 R C 1.182 177.474 176.300 -0.013 0.000 1.013 531 R CA 1.037 57.145 56.100 0.013 0.000 1.026 531 R CB 0.218 30.542 30.300 0.041 0.000 0.948 531 R HN 0.801 nan 8.270 nan 0.000 0.417 532 T N 0.139 114.677 114.554 -0.026 0.000 6.475 532 T HA -0.192 4.156 4.350 -0.002 0.000 0.281 532 T C 0.260 174.938 174.700 -0.038 0.000 2.171 532 T CA 1.384 63.460 62.100 -0.039 0.000 3.662 532 T CB -0.749 68.099 68.868 -0.034 0.000 1.033 532 T HN 0.589 nan 8.240 nan 0.000 0.917 533 K N 0.786 121.163 120.400 -0.039 0.000 2.180 533 K HA 0.566 4.884 4.320 -0.002 0.000 0.251 533 K C 0.826 177.395 176.600 -0.052 0.000 1.014 533 K CA -0.576 55.682 56.287 -0.048 0.000 0.913 533 K CB 0.245 32.708 32.500 -0.060 0.000 1.008 533 K HN 0.162 nan 8.250 nan 0.000 0.490 534 L N 1.534 122.719 121.223 -0.064 0.000 2.290 534 L HA -0.190 4.149 4.340 -0.002 0.000 0.262 534 L C 0.153 176.969 176.870 -0.090 0.000 1.326 534 L CA 1.406 56.202 54.840 -0.074 0.000 0.805 534 L CB 0.039 42.045 42.059 -0.087 0.000 1.024 534 L HN 0.614 nan 8.230 nan 0.000 0.680 535 K N 0.166 120.506 120.400 -0.100 0.000 2.562 535 K HA 0.391 4.709 4.320 -0.002 0.000 0.267 535 K C -1.081 175.464 176.600 -0.091 0.000 0.938 535 K CA -0.851 55.379 56.287 -0.094 0.000 0.840 535 K CB 2.055 34.544 32.500 -0.019 0.000 1.390 535 K HN 0.510 nan 8.250 nan 0.000 0.428 536 L N 0.864 122.046 121.223 -0.067 0.000 3.418 536 L HA -0.169 4.170 4.340 -0.002 0.000 0.493 536 L C -0.566 176.408 176.870 0.174 0.000 1.315 536 L CA 0.512 55.422 54.840 0.116 0.000 0.885 536 L CB -1.733 40.395 42.059 0.116 0.000 1.727 536 L HN 0.794 nan 8.230 nan 0.000 0.837 537 T N 0.207 114.910 114.554 0.248 0.000 2.943 537 T HA 0.577 4.926 4.350 -0.002 0.000 0.284 537 T C -2.061 172.754 174.700 0.192 0.000 1.015 537 T CA -1.113 61.099 62.100 0.187 0.000 1.042 537 T CB 1.908 70.862 68.868 0.142 0.000 1.055 537 T HN 0.070 nan 8.240 nan 0.000 0.500 538 P HA 0.211 nan 4.420 nan 0.000 0.272 538 P C -0.351 176.930 177.300 -0.031 0.000 1.223 538 P CA -0.650 62.475 63.100 0.041 0.000 0.784 538 P CB 0.274 31.991 31.700 0.029 0.000 0.923 539 I N 2.643 123.141 120.570 -0.119 0.000 2.648 539 I HA 0.101 4.269 4.170 -0.002 0.000 0.284 539 I C -1.780 174.288 176.117 -0.082 0.000 1.153 539 I CA -2.778 58.411 61.300 -0.184 0.000 1.426 539 I CB -1.114 36.752 38.000 -0.222 0.000 1.381 539 I HN 0.231 nan 8.210 nan 0.000 0.571 540 P HA 0.200 nan 4.420 nan 0.000 0.271 540 P C -0.477 176.802 177.300 -0.036 0.000 1.220 540 P CA -0.338 62.742 63.100 -0.033 0.000 0.768 540 P CB 0.505 32.193 31.700 -0.019 0.000 0.848 541 A N 3.265 126.068 122.820 -0.030 0.000 2.440 541 A HA 0.504 4.823 4.320 -0.002 0.000 0.251 541 A C 0.535 178.104 177.584 -0.025 0.000 1.089 541 A CA -0.288 51.730 52.037 -0.031 0.000 0.779 541 A CB -0.027 18.954 19.000 -0.032 0.000 1.022 541 A HN 0.613 nan 8.150 nan 0.000 0.492 542 A N 2.392 125.196 122.820 -0.027 0.000 2.409 542 A HA 0.458 4.777 4.320 -0.002 0.000 0.262 542 A C 1.335 178.905 177.584 -0.024 0.000 1.113 542 A CA 0.192 52.216 52.037 -0.021 0.000 0.790 542 A CB -0.038 18.951 19.000 -0.019 0.000 1.046 542 A HN 1.007 nan 8.150 nan 0.000 0.496 543 S N 1.690 117.379 115.700 -0.018 0.000 2.402 543 S HA -0.249 4.220 4.470 -0.002 0.000 0.233 543 S C 1.909 176.496 174.600 -0.022 0.000 1.030 543 S CA 2.347 60.536 58.200 -0.018 0.000 1.003 543 S CB -0.247 62.946 63.200 -0.011 0.000 0.813 543 S HN 0.856 nan 8.310 nan 0.000 0.477 544 Q N 0.568 120.354 119.800 -0.023 0.000 1.984 544 Q HA 0.192 4.531 4.340 -0.002 0.000 0.196 544 Q C 0.775 176.748 176.000 -0.045 0.000 0.975 544 Q CA 0.246 56.033 55.803 -0.028 0.000 0.827 544 Q CB -0.483 28.243 28.738 -0.020 0.000 0.894 544 Q HN 0.375 nan 8.270 nan 0.000 0.438 545 L N 2.291 123.481 121.223 -0.056 0.000 2.578 545 L HA -0.001 4.338 4.340 -0.002 0.000 0.279 545 L C -0.858 175.952 176.870 -0.100 0.000 1.227 545 L CA 0.809 55.596 54.840 -0.089 0.000 0.900 545 L CB 0.333 42.338 42.059 -0.090 0.000 1.144 545 L HN 0.144 nan 8.230 nan 0.000 0.496 546 D N 4.560 124.878 120.400 -0.136 0.000 2.686 546 D HA 0.186 4.825 4.640 -0.002 0.000 0.249 546 D C 0.227 176.409 176.300 -0.196 0.000 1.260 546 D CA -0.361 53.562 54.000 -0.127 0.000 0.910 546 D CB 1.131 41.876 40.800 -0.092 0.000 1.323 546 D HN 0.601 nan 8.370 nan 0.000 0.561 547 L N 2.418 123.550 121.223 -0.153 0.000 2.591 547 L HA 0.055 4.394 4.340 -0.002 0.000 0.228 547 L C 2.007 178.902 176.870 0.041 0.000 1.133 547 L CA -0.044 54.710 54.840 -0.144 0.000 0.880 547 L CB -0.006 42.082 42.059 0.048 0.000 1.033 547 L HN 0.271 nan 8.230 nan 0.000 0.450 548 S N 0.784 116.482 115.700 -0.004 0.000 2.383 548 S HA -0.167 4.302 4.470 -0.002 0.000 0.229 548 S C 2.094 176.692 174.600 -0.002 0.000 1.030 548 S CA 1.515 59.742 58.200 0.045 0.000 1.002 548 S CB -0.279 62.924 63.200 0.005 0.000 0.829 548 S HN 0.655 nan 8.310 nan 0.000 0.467 549 G N -0.431 108.289 108.800 -0.133 0.000 2.479 549 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.220 549 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.220 549 G C 0.953 175.653 174.900 -0.333 0.000 1.115 549 G CA 0.614 45.515 45.100 -0.332 0.000 0.757 549 G HN 0.455 nan 8.290 nan 0.000 0.560 550 W N -0.297 120.838 121.300 -0.275 0.000 2.601 550 W HA 0.371 5.030 4.660 -0.000 0.000 0.292 550 W C 2.189 178.509 176.519 -0.330 0.000 1.153 550 W CA -0.254 56.882 57.345 -0.348 0.000 1.448 550 W CB -1.113 28.067 29.460 -0.466 0.000 1.113 550 W HN 0.176 nan 8.180 nan 0.000 0.548 551 F N -0.042 119.990 119.950 0.137 0.000 2.259 551 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 551 F C 2.288 178.101 175.800 0.022 0.000 1.088 551 F CA 0.957 58.996 58.000 0.064 0.000 1.358 551 F CB -1.138 37.893 39.000 0.053 0.000 1.040 551 F HN -0.399 nan 8.300 nan 0.000 0.505 552 V N -0.315 119.695 119.914 0.160 0.000 2.324 552 V HA -0.314 3.805 4.120 -0.002 0.000 0.250 552 V C 2.047 178.173 176.094 0.054 0.000 1.060 552 V CA 2.220 64.574 62.300 0.090 0.000 1.042 552 V CB -0.827 31.032 31.823 0.060 0.000 0.650 552 V HN 0.396 nan 8.190 nan 0.000 0.450 553 A N -2.866 119.970 122.820 0.026 0.000 2.600 553 A HA 0.591 4.910 4.320 -0.002 0.000 0.252 553 A C 1.102 178.695 177.584 0.015 0.000 1.200 553 A CA 1.040 53.083 52.037 0.010 0.000 0.981 553 A CB 0.404 19.383 19.000 -0.035 0.000 1.207 553 A HN 1.150 nan 8.150 nan 0.000 0.577 554 G N -0.318 108.468 108.800 -0.023 0.000 2.539 554 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.256 554 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.256 554 G C -0.168 174.731 174.900 -0.001 0.000 1.233 554 G CA 0.132 45.197 45.100 -0.058 0.000 0.936 554 G HN 1.354 nan 8.290 nan 0.000 0.571 555 Y N 2.125 122.352 120.300 -0.122 0.000 2.556 555 Y HA 0.494 5.043 4.550 -0.002 0.000 0.352 555 Y C 1.579 177.336 175.900 -0.239 0.000 1.006 555 Y CA 0.275 58.257 58.100 -0.195 0.000 1.277 555 Y CB 0.751 39.011 38.460 -0.333 0.000 1.136 555 Y HN 0.869 nan 8.280 nan 0.000 0.523 556 S N 3.107 118.462 115.700 -0.574 0.000 2.572 556 S HA 0.633 5.102 4.470 -0.002 0.000 0.228 556 S C 0.587 174.836 174.600 -0.585 0.000 0.963 556 S CA 0.049 57.985 58.200 -0.440 0.000 0.939 556 S CB -0.309 62.721 63.200 -0.282 0.000 0.804 556 S HN 1.239 nan 8.310 nan 0.000 0.480 557 G N -0.521 107.579 108.800 -1.167 0.000 2.357 557 G HA2 0.383 4.342 3.960 -0.002 0.000 0.643 557 G HA3 0.383 4.342 3.960 -0.002 0.000 0.643 557 G C -0.193 174.395 174.900 -0.519 0.000 1.358 557 G CA -0.600 44.055 45.100 -0.742 0.000 0.986 557 G HN 0.724 nan 8.290 nan 0.000 0.620 558 G N -1.618 107.118 108.800 -0.105 0.000 2.557 558 G HA2 0.578 4.536 3.960 -0.002 0.000 0.292 558 G HA3 0.578 4.536 3.960 -0.002 0.000 0.292 558 G C 0.469 175.371 174.900 0.002 0.000 1.237 558 G CA 1.278 46.408 45.100 0.050 0.000 0.978 558 G HN 1.926 nan 8.290 nan 0.000 0.498 559 D N -2.144 118.259 120.400 0.006 0.000 2.772 559 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 559 D C -0.183 176.107 176.300 -0.015 0.000 1.143 559 D CA 0.818 54.810 54.000 -0.013 0.000 0.700 559 D CB -1.388 39.408 40.800 -0.007 0.000 1.076 559 D HN 0.375 nan 8.370 nan 0.000 0.430 560 I N 0.592 121.151 120.570 -0.018 0.000 2.582 560 I HA 0.382 4.550 4.170 -0.002 0.000 0.292 560 I C -0.614 175.475 176.117 -0.048 0.000 1.066 560 I CA -1.170 60.109 61.300 -0.034 0.000 1.053 560 I CB 1.826 39.843 38.000 0.029 0.000 1.241 560 I HN -0.018 nan 8.210 nan 0.000 0.421 561 Y N 5.328 125.457 120.300 -0.284 0.000 2.468 561 Y HA 0.573 5.121 4.550 -0.003 0.000 0.342 561 Y C -1.020 174.620 175.900 -0.433 0.000 1.021 561 Y CA -0.406 57.530 58.100 -0.273 0.000 1.079 561 Y CB 1.277 39.616 38.460 -0.200 0.000 1.226 561 Y HN 0.447 nan 8.280 nan 0.000 0.460 562 H N 3.027 121.766 119.070 -0.552 0.000 2.782 562 H HA 0.284 4.838 4.556 -0.003 0.000 0.347 562 H C -0.399 174.517 175.328 -0.687 0.000 1.038 562 H CA -0.524 55.300 56.048 -0.373 0.000 1.255 562 H CB 2.052 31.826 29.762 0.020 0.000 1.623 562 H HN 0.797 nan 8.280 nan 0.000 0.525 563 S N 0.000 115.462 115.700 -0.396 0.000 2.498 563 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 563 S CA 0.000 58.039 58.200 -0.268 0.000 1.107 563 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517