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 2c61_1_A DATA FIRST_RESID 13 DATA SEQUENCE GPLIFVEKTE PVGYNEIVNI KMGDGTVRRG QVLDSSADIV VVQVFXXXXX DATA SEQUENCE XXXXXXXXFT GETLKLPASV DLLGRILSGS GEPRDGGPRI VPDQLLDING DATA SEQUENCE AAMNPYARLP PKDFIQTGIS TIDGTNTLVR GQKLPIFSAS GLPHNEIALQ DATA SEQUENCE IARQASVPGS ESAFAVVFAA MGITNEEAQY FMSDFEKTGA LERAVVFLNL DATA SEQUENCE ADDPAVERIV TPRMALTAAE YLAYEHGMHV LVILTDITNY AEALRQMGAA DATA SEQUENCE RNEVPGRRGY PGYMYTDLAT LYERAGIVKG AKGSVTQIPI LSMPGDDITH DATA SEQUENCE PIPDLSGYIT EGQIVVAREL HRKGIYPPIN VLPSLSRLMN SGIGAGKTRE DATA SEQUENCE DHKAVSDQMY AGYAEGRDLR GLVAIVGKEA LSERDTKFLE FADLFEDKFV DATA SEQUENCE RQGRNENRTI EDTLEIGWQI LTHLPENQLG RIDNKYIQKY HPAHR 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 13 G C 0.000 174.872 174.900 -0.047 0.000 0.946 13 G CA 0.000 45.104 45.100 0.007 0.000 0.502 14 P HA 0.558 nan 4.420 nan 0.000 0.271 14 P C -0.754 176.425 177.300 -0.201 0.000 1.218 14 P CA -0.347 62.694 63.100 -0.099 0.000 0.780 14 P CB 0.827 32.484 31.700 -0.072 0.000 0.901 15 L N 3.218 124.288 121.223 -0.255 0.000 2.331 15 L HA 0.373 4.710 4.340 -0.005 0.000 0.278 15 L C 0.517 177.103 176.870 -0.474 0.000 1.106 15 L CA 0.101 54.677 54.840 -0.440 0.000 0.824 15 L CB -0.201 41.549 42.059 -0.515 0.000 1.142 15 L HN 0.345 nan 8.230 nan 0.000 0.443 16 I N -1.249 118.953 120.570 -0.615 0.000 3.002 16 I HA 0.683 4.850 4.170 -0.005 0.000 0.310 16 I C -1.257 174.362 176.117 -0.831 0.000 1.087 16 I CA -0.817 60.177 61.300 -0.510 0.000 1.017 16 I CB 2.288 40.158 38.000 -0.218 0.000 1.226 16 I HN 0.196 nan 8.210 nan 0.000 0.443 17 F N 2.499 122.418 119.950 -0.052 0.000 2.507 17 F HA 0.750 5.274 4.527 -0.005 0.000 0.325 17 F C -0.370 175.420 175.800 -0.017 0.000 1.116 17 F CA -0.902 57.077 58.000 -0.036 0.000 0.930 17 F CB 2.168 41.150 39.000 -0.030 0.000 1.146 17 F HN 0.135 nan 8.300 nan 0.000 0.447 18 V N 1.691 121.685 119.914 0.134 0.000 2.735 18 V HA 0.301 4.418 4.120 -0.005 0.000 0.310 18 V C -0.453 175.710 176.094 0.114 0.000 1.061 18 V CA -1.269 61.091 62.300 0.100 0.000 0.913 18 V CB 2.085 33.960 31.823 0.087 0.000 1.005 18 V HN 0.669 nan 8.190 nan 0.000 0.428 19 E N 2.666 122.932 120.200 0.110 0.000 2.351 19 E HA 0.129 4.477 4.350 -0.005 0.000 0.266 19 E C -0.288 176.393 176.600 0.135 0.000 1.031 19 E CA -0.072 56.390 56.400 0.102 0.000 0.911 19 E CB 0.864 30.615 29.700 0.086 0.000 0.986 19 E HN 0.407 nan 8.360 nan 0.000 0.446 20 K N 1.962 122.410 120.400 0.080 0.000 2.276 20 K HA 0.077 4.394 4.320 -0.005 0.000 0.283 20 K C 0.521 177.148 176.600 0.044 0.000 1.044 20 K CA 0.129 56.435 56.287 0.030 0.000 0.944 20 K CB 0.594 33.082 32.500 -0.020 0.000 1.012 20 K HN 0.594 nan 8.250 nan 0.000 0.472 21 T N 0.046 114.621 114.554 0.036 0.000 3.016 21 T HA 0.114 4.461 4.350 -0.005 0.000 0.271 21 T C -0.309 174.387 174.700 -0.006 0.000 0.968 21 T CA -0.435 61.705 62.100 0.068 0.000 0.891 21 T CB -0.084 68.898 68.868 0.191 0.000 1.149 21 T HN 0.738 nan 8.240 nan 0.000 0.524 22 E N 0.376 120.488 120.200 -0.147 0.000 2.401 22 E HA 0.539 4.886 4.350 -0.005 0.000 0.280 22 E C -3.377 173.091 176.600 -0.220 0.000 1.039 22 E CA -2.404 53.903 56.400 -0.155 0.000 0.814 22 E CB 0.364 29.986 29.700 -0.130 0.000 1.275 22 E HN -0.101 nan 8.360 nan 0.000 0.448 23 P HA 0.077 nan 4.420 nan 0.000 0.266 23 P C -0.672 176.523 177.300 -0.175 0.000 1.195 23 P CA -0.197 62.826 63.100 -0.128 0.000 0.768 23 P CB 0.615 32.271 31.700 -0.073 0.000 0.838 24 V N 0.043 119.863 119.914 -0.157 0.000 2.914 24 V HA 0.924 5.042 4.120 -0.005 0.000 0.314 24 V C 0.118 176.175 176.094 -0.061 0.000 1.084 24 V CA -0.895 61.315 62.300 -0.149 0.000 0.963 24 V CB 1.831 33.526 31.823 -0.214 0.000 1.025 24 V HN 0.616 nan 8.190 nan 0.000 0.432 25 G N 0.604 109.386 108.800 -0.030 0.000 2.462 25 G HA2 0.493 4.450 3.960 -0.005 0.000 0.319 25 G HA3 0.493 4.450 3.960 -0.005 0.000 0.319 25 G C -1.114 173.823 174.900 0.061 0.000 1.171 25 G CA -0.884 44.232 45.100 0.026 0.000 0.920 25 G HN 1.004 nan 8.290 nan 0.000 0.499 26 Y N 0.323 120.610 120.300 -0.021 0.000 2.620 26 Y HA -0.010 4.537 4.550 -0.005 0.000 0.330 26 Y C 1.432 177.331 175.900 -0.002 0.000 1.186 26 Y CA 1.487 59.579 58.100 -0.015 0.000 1.467 26 Y CB 0.118 38.574 38.460 -0.007 0.000 1.262 26 Y HN 0.908 nan 8.280 nan 0.000 0.550 27 N N 1.785 120.133 118.700 -0.586 0.000 2.828 27 N HA -0.319 4.419 4.740 -0.005 0.000 0.248 27 N C -0.507 174.916 175.510 -0.144 0.000 1.044 27 N CA 0.832 53.640 53.050 -0.405 0.000 0.851 27 N CB -0.735 37.530 38.487 -0.370 0.000 1.136 27 N HN 0.772 nan 8.380 nan 0.000 0.572 28 E N 1.275 121.418 120.200 -0.095 0.000 2.415 28 E HA 0.024 4.371 4.350 -0.005 0.000 0.263 28 E C 0.096 176.692 176.600 -0.007 0.000 0.995 28 E CA -0.201 56.183 56.400 -0.027 0.000 0.915 28 E CB 0.489 30.177 29.700 -0.019 0.000 0.951 28 E HN 0.074 nan 8.360 nan 0.000 0.449 29 I N 5.871 126.467 120.570 0.043 0.000 2.441 29 I HA 0.087 4.254 4.170 -0.005 0.000 0.287 29 I C 0.378 176.546 176.117 0.085 0.000 1.049 29 I CA -0.084 61.267 61.300 0.084 0.000 1.381 29 I CB 0.314 38.392 38.000 0.130 0.000 1.409 29 I HN 0.361 nan 8.210 nan 0.000 0.523 30 V N 4.161 124.112 119.914 0.063 0.000 3.078 30 V HA 0.677 4.794 4.120 -0.005 0.000 0.311 30 V C -0.593 175.505 176.094 0.007 0.000 1.138 30 V CA -0.956 61.397 62.300 0.089 0.000 1.007 30 V CB 2.436 34.384 31.823 0.208 0.000 1.045 30 V HN 0.633 nan 8.190 nan 0.000 0.432 31 N N 2.371 121.041 118.700 -0.051 0.000 2.400 31 N HA 0.718 5.456 4.740 -0.005 0.000 0.288 31 N C -1.097 174.326 175.510 -0.145 0.000 1.024 31 N CA -0.451 52.548 53.050 -0.085 0.000 0.894 31 N CB 1.496 39.931 38.487 -0.085 0.000 1.173 31 N HN 0.687 nan 8.380 nan 0.000 0.487 32 I N 1.186 121.692 120.570 -0.107 0.000 2.436 32 I HA 0.263 4.430 4.170 -0.005 0.000 0.289 32 I C 0.385 176.452 176.117 -0.085 0.000 1.010 32 I CA -0.745 60.491 61.300 -0.107 0.000 1.098 32 I CB 1.495 39.446 38.000 -0.082 0.000 1.266 32 I HN 0.320 nan 8.210 nan 0.000 0.434 33 K N 6.883 127.230 120.400 -0.088 0.000 2.316 33 K HA 0.354 4.671 4.320 -0.005 0.000 0.289 33 K C -0.164 176.411 176.600 -0.041 0.000 1.070 33 K CA -0.533 55.718 56.287 -0.061 0.000 0.928 33 K CB 0.612 33.075 32.500 -0.062 0.000 1.039 33 K HN 0.409 nan 8.250 nan 0.000 0.480 34 M N 2.432 122.014 119.600 -0.031 0.000 2.197 34 M HA 0.126 4.603 4.480 -0.005 0.000 0.305 34 M C 1.668 177.962 176.300 -0.010 0.000 1.162 34 M CA -0.038 55.251 55.300 -0.019 0.000 1.099 34 M CB 0.257 32.847 32.600 -0.017 0.000 1.430 34 M HN 0.814 nan 8.290 nan 0.000 0.481 35 G N 0.768 109.567 108.800 -0.002 0.000 2.450 35 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.220 35 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.220 35 G C 0.792 175.694 174.900 0.003 0.000 1.130 35 G CA 1.069 46.171 45.100 0.003 0.000 0.760 35 G HN 0.845 nan 8.290 nan 0.000 0.557 36 D N -0.671 119.730 120.400 0.003 0.000 2.349 36 D HA 0.205 4.843 4.640 -0.005 0.000 0.224 36 D C 1.731 178.031 176.300 -0.001 0.000 1.029 36 D CA 0.980 54.982 54.000 0.004 0.000 0.879 36 D CB -0.394 40.409 40.800 0.005 0.000 0.906 36 D HN 0.544 nan 8.370 nan 0.000 0.528 37 G N -0.141 108.656 108.800 -0.006 0.000 2.213 37 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.226 37 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.226 37 G C 0.567 175.459 174.900 -0.013 0.000 0.992 37 G CA 0.388 45.482 45.100 -0.010 0.000 0.632 37 G HN 0.781 nan 8.290 nan 0.000 0.511 38 T N -1.382 113.165 114.554 -0.012 0.000 2.754 38 T HA 0.674 5.021 4.350 -0.005 0.000 0.286 38 T C 0.117 174.805 174.700 -0.021 0.000 0.997 38 T CA -0.016 62.076 62.100 -0.014 0.000 0.982 38 T CB 2.419 71.281 68.868 -0.009 0.000 1.027 38 T HN 0.883 nan 8.240 nan 0.000 0.529 39 V N 1.639 121.540 119.914 -0.021 0.000 2.604 39 V HA 0.619 4.736 4.120 -0.005 0.000 0.305 39 V C -0.105 175.976 176.094 -0.023 0.000 1.043 39 V CA -1.067 61.215 62.300 -0.029 0.000 0.888 39 V CB 1.840 33.645 31.823 -0.032 0.000 0.995 39 V HN 0.831 nan 8.190 nan 0.000 0.429 40 R N 2.450 122.930 120.500 -0.033 0.000 2.778 40 R HA 0.638 4.975 4.340 -0.005 0.000 0.277 40 R C -0.604 175.680 176.300 -0.027 0.000 0.977 40 R CA -0.987 55.097 56.100 -0.027 0.000 0.950 40 R CB 2.428 32.695 30.300 -0.055 0.000 1.165 40 R HN 0.653 nan 8.270 nan 0.000 0.474 41 R N -0.414 120.098 120.500 0.020 0.000 2.540 41 R HA 0.644 4.981 4.340 -0.005 0.000 0.287 41 R C -0.355 175.847 176.300 -0.163 0.000 0.980 41 R CA -0.177 55.957 56.100 0.056 0.000 0.966 41 R CB 1.567 32.016 30.300 0.248 0.000 1.106 41 R HN 0.845 nan 8.270 nan 0.000 0.480 42 G N 1.326 109.896 108.800 -0.382 0.000 2.606 42 G HA2 0.245 4.203 3.960 -0.005 0.000 0.300 42 G HA3 0.245 4.203 3.960 -0.005 0.000 0.300 42 G C -1.958 172.550 174.900 -0.652 0.000 1.360 42 G CA -0.799 43.731 45.100 -0.951 0.000 0.783 42 G HN 0.572 nan 8.290 nan 0.000 0.484 43 Q N -0.410 119.013 119.800 -0.628 0.000 2.353 43 Q HA 0.700 5.037 4.340 -0.005 0.000 0.268 43 Q C -0.987 174.850 176.000 -0.273 0.000 1.045 43 Q CA -0.929 54.690 55.803 -0.306 0.000 0.811 43 Q CB 2.687 31.306 28.738 -0.198 0.000 1.305 43 Q HN 0.331 nan 8.270 nan 0.000 0.447 44 V N 4.231 124.022 119.914 -0.204 0.000 2.572 44 V HA -0.018 4.100 4.120 -0.005 0.000 0.291 44 V C 0.915 176.878 176.094 -0.219 0.000 1.039 44 V CA 0.291 62.487 62.300 -0.173 0.000 1.055 44 V CB 0.466 32.226 31.823 -0.106 0.000 0.969 44 V HN 0.845 nan 8.190 nan 0.000 0.482 45 L N 2.131 123.275 121.223 -0.132 0.000 2.467 45 L HA 0.436 4.773 4.340 -0.005 0.000 0.213 45 L C 0.494 177.474 176.870 0.183 0.000 1.053 45 L CA 0.561 55.406 54.840 0.007 0.000 0.847 45 L CB 0.373 42.397 42.059 -0.059 0.000 1.075 45 L HN 0.655 nan 8.230 nan 0.000 0.479 46 D N -1.115 119.325 120.400 0.067 0.000 2.710 46 D HA 0.381 5.019 4.640 -0.005 0.000 0.276 46 D C -1.558 174.758 176.300 0.026 0.000 1.267 46 D CA 0.086 54.127 54.000 0.069 0.000 0.772 46 D CB 2.239 43.075 40.800 0.060 0.000 1.299 46 D HN -0.021 nan 8.370 nan 0.000 0.421 47 S N -0.711 115.003 115.700 0.024 0.000 2.565 47 S HA 0.747 5.214 4.470 -0.005 0.000 0.269 47 S C -0.566 174.042 174.600 0.013 0.000 1.153 47 S CA -0.489 57.719 58.200 0.012 0.000 0.835 47 S CB 1.350 64.541 63.200 -0.015 0.000 1.122 47 S HN 0.538 nan 8.310 nan 0.000 0.462 48 S N 1.110 116.820 115.700 0.017 0.000 2.713 48 S HA 0.835 5.302 4.470 -0.005 0.000 0.296 48 S C 1.519 176.122 174.600 0.004 0.000 1.114 48 S CA -0.427 57.781 58.200 0.013 0.000 0.997 48 S CB 0.446 63.659 63.200 0.021 0.000 1.249 48 S HN 1.752 nan 8.310 nan 0.000 0.534 49 A N 0.801 123.624 122.820 0.004 0.000 1.978 49 A HA -0.069 4.248 4.320 -0.005 0.000 0.220 49 A C 1.449 179.034 177.584 0.002 0.000 1.170 49 A CA 1.977 54.014 52.037 -0.000 0.000 0.636 49 A CB -0.980 18.021 19.000 0.003 0.000 0.810 49 A HN 0.919 nan 8.150 nan 0.000 0.448 50 D N -2.361 118.047 120.400 0.012 0.000 2.520 50 D HA 0.271 4.908 4.640 -0.005 0.000 0.223 50 D C 0.081 176.402 176.300 0.034 0.000 1.186 50 D CA -0.124 53.888 54.000 0.021 0.000 0.821 50 D CB -0.129 40.685 40.800 0.023 0.000 1.072 50 D HN 0.398 nan 8.370 nan 0.000 0.518 51 I N 0.744 121.337 120.570 0.037 0.000 2.582 51 I HA 0.408 4.576 4.170 -0.005 0.000 0.292 51 I C -0.927 175.223 176.117 0.055 0.000 1.066 51 I CA -1.300 60.039 61.300 0.065 0.000 1.053 51 I CB 2.939 40.991 38.000 0.086 0.000 1.241 51 I HN -0.322 nan 8.210 nan 0.000 0.421 52 V N 5.965 125.915 119.914 0.060 0.000 2.555 52 V HA 0.412 4.529 4.120 -0.005 0.000 0.302 52 V C -0.144 175.950 176.094 0.000 0.000 1.038 52 V CA -0.817 61.493 62.300 0.017 0.000 0.887 52 V CB 2.071 33.889 31.823 -0.009 0.000 0.991 52 V HN 0.387 nan 8.190 nan 0.000 0.434 53 V N 5.306 125.190 119.914 -0.051 0.000 2.383 53 V HA 0.462 4.579 4.120 -0.005 0.000 0.275 53 V C -0.110 175.830 176.094 -0.256 0.000 1.036 53 V CA -0.342 61.835 62.300 -0.205 0.000 0.889 53 V CB 1.503 33.235 31.823 -0.151 0.000 0.985 53 V HN 0.620 nan 8.190 nan 0.000 0.459 54 V N 4.894 124.593 119.914 -0.359 0.000 2.540 54 V HA 0.416 4.533 4.120 -0.005 0.000 0.302 54 V C -0.210 175.643 176.094 -0.401 0.000 1.035 54 V CA -0.672 61.437 62.300 -0.319 0.000 0.873 54 V CB 1.834 33.512 31.823 -0.241 0.000 0.992 54 V HN 0.929 nan 8.190 nan 0.000 0.428 55 Q N 2.967 122.530 119.800 -0.394 0.000 2.303 55 Q HA 0.554 4.892 4.340 -0.005 0.000 0.257 55 Q C -0.940 174.782 176.000 -0.464 0.000 0.941 55 Q CA -0.316 55.252 55.803 -0.393 0.000 0.931 55 Q CB 1.760 30.302 28.738 -0.327 0.000 1.215 55 Q HN 0.625 nan 8.270 nan 0.000 0.437 56 V N 5.043 124.737 119.914 -0.366 0.000 2.732 56 V HA 0.205 4.322 4.120 -0.005 0.000 0.297 56 V C -0.029 175.887 176.094 -0.295 0.000 1.060 56 V CA -0.017 62.066 62.300 -0.361 0.000 1.038 56 V CB 0.439 32.146 31.823 -0.192 0.000 1.003 56 V HN 0.653 nan 8.190 nan 0.000 0.481 72 T N 4.732 118.789 114.554 -0.828 0.000 2.779 72 T HA 0.779 5.126 4.350 -0.005 0.000 0.280 72 T C 0.056 174.014 174.700 -1.238 0.000 0.987 72 T CA -0.255 61.373 62.100 -0.788 0.000 0.966 72 T CB 1.387 70.039 68.868 -0.359 0.000 0.933 72 T HN 0.920 nan 8.240 nan 0.000 0.442 73 G N 1.663 109.903 108.800 -0.934 0.000 2.816 73 G HA2 0.739 4.697 3.960 -0.005 0.000 0.288 73 G HA3 0.739 4.697 3.960 -0.005 0.000 0.288 73 G C -1.343 173.442 174.900 -0.192 0.000 1.334 73 G CA -0.796 43.990 45.100 -0.523 0.000 0.978 73 G HN 0.597 nan 8.290 nan 0.000 0.493 74 E N 0.032 120.198 120.200 -0.056 0.000 2.256 74 E HA 0.388 4.735 4.350 -0.005 0.000 0.267 74 E C -0.299 176.310 176.600 0.016 0.000 0.892 74 E CA -0.665 55.719 56.400 -0.027 0.000 0.775 74 E CB 1.929 31.619 29.700 -0.016 0.000 1.207 74 E HN 0.624 nan 8.360 nan 0.000 0.420 75 T N -0.235 114.325 114.554 0.011 0.000 2.937 75 T HA 0.079 4.426 4.350 -0.005 0.000 0.316 75 T C 0.357 175.087 174.700 0.051 0.000 1.079 75 T CA -0.660 61.462 62.100 0.035 0.000 1.131 75 T CB 0.431 69.316 68.868 0.029 0.000 1.000 75 T HN 0.256 nan 8.240 nan 0.000 0.549 76 L N 1.966 123.237 121.223 0.081 0.000 2.453 76 L HA 0.346 4.683 4.340 -0.005 0.000 0.272 76 L C 0.185 177.082 176.870 0.044 0.000 1.182 76 L CA 0.613 55.495 54.840 0.070 0.000 0.858 76 L CB 0.063 42.180 42.059 0.096 0.000 1.120 76 L HN 0.670 nan 8.230 nan 0.000 0.474 77 K N 4.635 125.048 120.400 0.022 0.000 2.318 77 K HA 0.437 4.754 4.320 -0.005 0.000 0.249 77 K C -1.329 175.266 176.600 -0.008 0.000 0.942 77 K CA -1.126 55.164 56.287 0.004 0.000 0.808 77 K CB 2.190 34.689 32.500 -0.000 0.000 1.189 77 K HN 0.471 nan 8.250 nan 0.000 0.428 78 L N 4.533 125.742 121.223 -0.024 0.000 2.319 78 L HA 0.235 4.573 4.340 -0.005 0.000 0.280 78 L C -2.303 174.534 176.870 -0.055 0.000 1.099 78 L CA -1.387 53.437 54.840 -0.027 0.000 0.828 78 L CB 0.480 42.516 42.059 -0.039 0.000 1.150 78 L HN 0.384 nan 8.230 nan 0.000 0.442 79 P HA 0.179 nan 4.420 nan 0.000 0.273 79 P C -1.055 176.158 177.300 -0.145 0.000 1.428 79 P CA -0.251 62.804 63.100 -0.075 0.000 0.995 79 P CB 0.605 32.280 31.700 -0.042 0.000 1.286 80 A N 2.980 125.635 122.820 -0.275 0.000 2.362 80 A HA 0.544 4.862 4.320 -0.005 0.000 0.276 80 A C 0.372 177.639 177.584 -0.528 0.000 1.153 80 A CA -0.072 51.598 52.037 -0.611 0.000 0.813 80 A CB 0.048 18.388 19.000 -1.100 0.000 1.081 80 A HN 0.492 nan 8.150 nan 0.000 0.507 81 S N 1.580 117.092 115.700 -0.314 0.000 2.552 81 S HA 0.282 4.749 4.470 -0.005 0.000 0.272 81 S C 0.417 175.094 174.600 0.128 0.000 1.150 81 S CA 0.160 58.367 58.200 0.012 0.000 0.849 81 S CB 1.325 64.517 63.200 -0.013 0.000 1.113 81 S HN 1.412 nan 8.310 nan 0.000 0.458 82 V N 2.190 122.154 119.914 0.084 0.000 2.720 82 V HA -0.043 4.074 4.120 -0.005 0.000 0.256 82 V C 1.113 177.168 176.094 -0.064 0.000 1.082 82 V CA 2.372 64.599 62.300 -0.121 0.000 1.101 82 V CB -0.486 31.119 31.823 -0.363 0.000 0.693 82 V HN 0.855 nan 8.190 nan 0.000 0.479 83 D N -0.371 120.009 120.400 -0.033 0.000 2.363 83 D HA 0.013 4.650 4.640 -0.005 0.000 0.226 83 D C 1.911 178.179 176.300 -0.053 0.000 1.020 83 D CA 0.416 54.391 54.000 -0.040 0.000 0.892 83 D CB 0.074 40.856 40.800 -0.030 0.000 0.900 83 D HN 0.430 nan 8.370 nan 0.000 0.531 84 L N 0.063 121.257 121.223 -0.048 0.000 2.079 84 L HA -0.103 4.235 4.340 -0.005 0.000 0.210 84 L C 0.997 177.808 176.870 -0.099 0.000 1.081 84 L CA 0.563 55.358 54.840 -0.074 0.000 0.752 84 L CB -0.272 41.766 42.059 -0.035 0.000 0.896 84 L HN -0.000 nan 8.230 nan 0.000 0.433 85 L N 0.352 121.531 121.223 -0.073 0.000 2.499 85 L HA 0.067 4.404 4.340 -0.005 0.000 0.273 85 L C 1.298 178.120 176.870 -0.080 0.000 1.195 85 L CA 0.719 55.512 54.840 -0.077 0.000 0.882 85 L CB 0.027 42.050 42.059 -0.059 0.000 1.133 85 L HN 0.380 nan 8.230 nan 0.000 0.483 86 G N 1.940 110.685 108.800 -0.093 0.000 2.176 86 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.232 86 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.232 86 G C 0.189 175.021 174.900 -0.112 0.000 0.986 86 G CA -0.570 44.480 45.100 -0.083 0.000 0.643 86 G HN 0.456 nan 8.290 nan 0.000 0.522 87 R N -0.006 120.399 120.500 -0.159 0.000 2.604 87 R HA 0.748 5.085 4.340 -0.005 0.000 0.287 87 R C 0.039 176.185 176.300 -0.257 0.000 0.970 87 R CA -0.888 55.103 56.100 -0.182 0.000 0.946 87 R CB 1.108 31.300 30.300 -0.179 0.000 1.127 87 R HN 0.308 nan 8.270 nan 0.000 0.473 88 I N 4.043 124.485 120.570 -0.214 0.000 2.362 88 I HA 0.405 4.572 4.170 -0.005 0.000 0.289 88 I C -0.111 175.889 176.117 -0.196 0.000 0.994 88 I CA -0.491 60.671 61.300 -0.230 0.000 1.158 88 I CB 1.104 39.013 38.000 -0.153 0.000 1.315 88 I HN 0.189 nan 8.210 nan 0.000 0.451 89 L N 4.209 125.279 121.223 -0.254 0.000 2.283 89 L HA 0.574 4.911 4.340 -0.005 0.000 0.259 89 L C 0.402 177.249 176.870 -0.039 0.000 1.027 89 L CA -0.764 53.968 54.840 -0.180 0.000 0.828 89 L CB 2.146 44.013 42.059 -0.320 0.000 1.380 89 L HN 0.648 nan 8.230 nan 0.000 0.425 90 S N -0.632 115.094 115.700 0.043 0.000 2.661 90 S HA 0.245 4.713 4.470 -0.005 0.000 0.265 90 S C 1.147 175.870 174.600 0.205 0.000 1.225 90 S CA 0.009 58.269 58.200 0.101 0.000 0.986 90 S CB 1.101 64.341 63.200 0.068 0.000 1.008 90 S HN 0.800 nan 8.310 nan 0.000 0.565 91 G N 0.337 109.230 108.800 0.154 0.000 2.462 91 G HA2 -0.140 3.818 3.960 -0.005 0.000 0.220 91 G HA3 -0.140 3.818 3.960 -0.005 0.000 0.220 91 G C 1.335 176.284 174.900 0.082 0.000 1.121 91 G CA 0.899 46.075 45.100 0.126 0.000 0.758 91 G HN 1.097 nan 8.290 nan 0.000 0.559 92 S N -1.168 114.584 115.700 0.087 0.000 2.556 92 S HA 0.420 4.887 4.470 -0.005 0.000 0.216 92 S C 1.640 176.301 174.600 0.101 0.000 0.970 92 S CA 0.834 59.067 58.200 0.054 0.000 0.912 92 S CB 0.232 63.453 63.200 0.034 0.000 0.790 92 S HN 1.473 nan 8.310 nan 0.000 0.504 93 G N 0.838 109.757 108.800 0.198 0.000 2.157 93 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.239 93 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.239 93 G C -0.289 174.654 174.900 0.071 0.000 0.982 93 G CA -0.104 45.123 45.100 0.213 0.000 0.650 93 G HN 0.502 nan 8.290 nan 0.000 0.527 94 E N 0.987 121.217 120.200 0.050 0.000 2.331 94 E HA 0.384 4.731 4.350 -0.005 0.000 0.272 94 E C -2.307 174.287 176.600 -0.010 0.000 1.036 94 E CA -1.985 54.424 56.400 0.015 0.000 0.864 94 E CB 0.808 30.520 29.700 0.019 0.000 1.035 94 E HN 0.153 nan 8.360 nan 0.000 0.408 95 P HA 0.100 nan 4.420 nan 0.000 0.266 95 P C 0.287 177.569 177.300 -0.030 0.000 1.195 95 P CA 0.251 63.326 63.100 -0.042 0.000 0.768 95 P CB 0.586 32.264 31.700 -0.037 0.000 0.838 96 R N 1.616 122.091 120.500 -0.040 0.000 2.509 96 R HA 0.055 4.392 4.340 -0.005 0.000 0.297 96 R C 0.071 176.355 176.300 -0.026 0.000 0.951 96 R CA 0.276 56.361 56.100 -0.024 0.000 1.103 96 R CB 0.374 30.663 30.300 -0.018 0.000 1.283 96 R HN 0.535 nan 8.270 nan 0.000 0.534 97 D N -1.069 119.308 120.400 -0.038 0.000 2.402 97 D HA 0.118 4.756 4.640 -0.005 0.000 0.216 97 D C 1.105 177.389 176.300 -0.027 0.000 1.128 97 D CA 0.409 54.388 54.000 -0.036 0.000 0.833 97 D CB 0.568 41.336 40.800 -0.054 0.000 0.971 97 D HN 0.132 nan 8.370 nan 0.000 0.503 98 G N -0.559 108.228 108.800 -0.022 0.000 2.184 98 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.264 98 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.264 98 G C 0.688 175.577 174.900 -0.020 0.000 0.975 98 G CA 0.157 45.247 45.100 -0.017 0.000 0.642 98 G HN 0.807 nan 8.290 nan 0.000 0.536 99 G N 0.161 108.945 108.800 -0.027 0.000 2.557 99 G HA2 0.691 4.648 3.960 -0.005 0.000 0.292 99 G HA3 0.691 4.648 3.960 -0.005 0.000 0.292 99 G C -1.420 173.464 174.900 -0.026 0.000 1.237 99 G CA -0.331 44.752 45.100 -0.028 0.000 0.978 99 G HN 0.325 nan 8.290 nan 0.000 0.498 100 P HA 0.246 nan 4.420 nan 0.000 0.274 100 P C -0.171 177.114 177.300 -0.025 0.000 1.237 100 P CA -0.495 62.592 63.100 -0.021 0.000 0.793 100 P CB 1.007 32.696 31.700 -0.018 0.000 0.977 101 R N 0.791 121.279 120.500 -0.020 0.000 2.679 101 R HA 0.160 4.497 4.340 -0.005 0.000 0.268 101 R C 0.578 176.863 176.300 -0.026 0.000 1.044 101 R CA -0.519 55.568 56.100 -0.021 0.000 1.105 101 R CB -0.021 30.271 30.300 -0.013 0.000 0.989 101 R HN 0.421 nan 8.270 nan 0.000 0.447 102 I N 2.715 123.266 120.570 -0.031 0.000 2.752 102 I HA -0.067 4.100 4.170 -0.005 0.000 0.289 102 I C 0.430 176.530 176.117 -0.029 0.000 1.197 102 I CA 0.405 61.683 61.300 -0.036 0.000 1.432 102 I CB 0.205 38.178 38.000 -0.044 0.000 1.359 102 I HN 0.283 nan 8.210 nan 0.000 0.571 103 V N 9.059 128.957 119.914 -0.026 0.000 2.372 103 V HA 0.163 4.281 4.120 -0.005 0.000 0.261 103 V C -1.745 174.335 176.094 -0.024 0.000 1.055 103 V CA -1.355 60.933 62.300 -0.019 0.000 0.930 103 V CB 0.475 32.291 31.823 -0.012 0.000 1.031 103 V HN 0.645 nan 8.190 nan 0.000 0.479 104 P HA 0.159 nan 4.420 nan 0.000 0.276 104 P C 0.133 177.419 177.300 -0.023 0.000 1.230 104 P CA -0.064 63.009 63.100 -0.044 0.000 0.776 104 P CB 1.519 33.191 31.700 -0.046 0.000 0.888 105 D N 2.137 122.524 120.400 -0.021 0.000 2.216 105 D HA -0.059 4.578 4.640 -0.005 0.000 0.208 105 D C 0.064 176.374 176.300 0.018 0.000 0.960 105 D CA 1.348 55.367 54.000 0.031 0.000 0.861 105 D CB 0.505 41.379 40.800 0.123 0.000 0.985 105 D HN 0.416 nan 8.370 nan 0.000 0.493 106 Q N -0.345 119.430 119.800 -0.040 0.000 2.416 106 Q HA 0.466 4.803 4.340 -0.005 0.000 0.281 106 Q C -1.209 174.743 176.000 -0.080 0.000 1.067 106 Q CA -0.786 54.997 55.803 -0.033 0.000 0.809 106 Q CB 2.704 31.451 28.738 0.015 0.000 1.418 106 Q HN 0.094 nan 8.270 nan 0.000 0.411 107 L N 2.862 124.060 121.223 -0.042 0.000 2.280 107 L HA 0.509 4.847 4.340 -0.005 0.000 0.287 107 L C -0.969 175.885 176.870 -0.026 0.000 1.023 107 L CA -0.388 54.428 54.840 -0.041 0.000 0.819 107 L CB 0.757 42.804 42.059 -0.021 0.000 1.212 107 L HN 0.342 nan 8.230 nan 0.000 0.420 108 L N 2.783 123.985 121.223 -0.036 0.000 2.322 108 L HA 0.426 4.763 4.340 -0.005 0.000 0.281 108 L C -0.324 176.545 176.870 -0.002 0.000 1.014 108 L CA -1.015 53.818 54.840 -0.011 0.000 0.815 108 L CB 1.842 43.894 42.059 -0.012 0.000 1.247 108 L HN 0.457 nan 8.230 nan 0.000 0.421 109 D N 2.012 122.419 120.400 0.013 0.000 2.443 109 D HA 0.019 4.657 4.640 -0.005 0.000 0.234 109 D C 0.981 177.294 176.300 0.021 0.000 1.172 109 D CA 0.425 54.440 54.000 0.025 0.000 0.878 109 D CB 1.157 41.975 40.800 0.031 0.000 1.204 109 D HN 0.540 nan 8.370 nan 0.000 0.453 110 I N -0.924 119.665 120.570 0.032 0.000 4.082 110 I HA 0.103 4.270 4.170 -0.005 0.000 0.337 110 I C 1.180 177.304 176.117 0.011 0.000 1.352 110 I CA -0.295 60.997 61.300 -0.013 0.000 1.097 110 I CB 0.007 37.952 38.000 -0.091 0.000 1.048 110 I HN 0.105 nan 8.210 nan 0.000 0.393 111 N N 2.330 121.087 118.700 0.096 0.000 2.467 111 N HA 0.048 4.785 4.740 -0.005 0.000 0.184 111 N C 1.361 176.912 175.510 0.068 0.000 1.106 111 N CA 1.284 54.418 53.050 0.139 0.000 0.892 111 N CB 0.492 39.105 38.487 0.209 0.000 0.969 111 N HN 0.559 nan 8.380 nan 0.000 0.454 112 G N -1.062 107.763 108.800 0.042 0.000 2.255 112 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.196 112 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.196 112 G C 1.020 175.938 174.900 0.030 0.000 0.998 112 G CA 0.359 45.482 45.100 0.039 0.000 0.656 112 G HN 0.682 nan 8.290 nan 0.000 0.490 113 A N 0.524 123.359 122.820 0.025 0.000 2.014 113 A HA 0.665 4.982 4.320 -0.005 0.000 0.218 113 A C 1.819 179.407 177.584 0.006 0.000 1.163 113 A CA 2.059 54.104 52.037 0.014 0.000 0.652 113 A CB -0.469 18.538 19.000 0.012 0.000 0.808 113 A HN 2.075 nan 8.150 nan 0.000 0.449 114 A N -1.861 120.965 122.820 0.011 0.000 2.445 114 A HA 0.483 4.800 4.320 -0.005 0.000 0.242 114 A C 1.085 178.663 177.584 -0.010 0.000 1.075 114 A CA 0.649 52.694 52.037 0.013 0.000 0.777 114 A CB -0.334 18.683 19.000 0.030 0.000 1.013 114 A HN 0.836 nan 8.150 nan 0.000 0.493 115 M N -0.439 119.164 119.600 0.004 0.000 2.834 115 M HA -0.314 4.163 4.480 -0.005 0.000 0.157 115 M C 0.709 176.891 176.300 -0.196 0.000 0.683 115 M CA 1.548 56.829 55.300 -0.031 0.000 0.601 115 M CB -1.670 30.933 32.600 0.006 0.000 2.196 115 M HN 1.086 nan 8.290 nan 0.000 0.264 116 N N 0.419 119.010 118.700 -0.183 0.000 2.642 116 N HA -0.126 4.611 4.740 -0.005 0.000 0.269 116 N C -1.653 173.597 175.510 -0.432 0.000 1.073 116 N CA 1.217 54.151 53.050 -0.193 0.000 0.748 116 N CB -0.114 38.310 38.487 -0.106 0.000 0.894 116 N HN 0.475 nan 8.380 nan 0.000 0.548 117 P HA -0.011 nan 4.420 nan 0.000 0.235 117 P C -0.074 176.790 177.300 -0.725 0.000 1.177 117 P CA 0.682 63.136 63.100 -1.077 0.000 0.785 117 P CB 0.081 31.176 31.700 -1.009 0.000 0.885 118 Y N 0.806 120.981 120.300 -0.207 0.000 2.299 118 Y HA 0.445 4.993 4.550 -0.004 0.000 0.326 118 Y C 1.300 177.162 175.900 -0.064 0.000 1.164 118 Y CA -1.083 56.959 58.100 -0.097 0.000 1.234 118 Y CB 0.654 39.080 38.460 -0.056 0.000 1.219 118 Y HN -0.056 nan 8.280 nan 0.000 0.497 119 A N 3.039 125.951 122.820 0.154 0.000 2.286 119 A HA 0.493 4.811 4.320 -0.005 0.000 0.286 119 A C 0.189 177.827 177.584 0.090 0.000 1.097 119 A CA -0.890 51.205 52.037 0.097 0.000 0.821 119 A CB 0.498 19.552 19.000 0.091 0.000 1.076 119 A HN 0.907 nan 8.150 nan 0.000 0.490 120 R N 0.825 121.362 120.500 0.060 0.000 4.390 120 R HA 0.424 4.762 4.340 -0.005 0.000 0.229 120 R C -1.290 175.035 176.300 0.042 0.000 1.674 120 R CA 0.130 56.256 56.100 0.044 0.000 1.526 120 R CB -0.577 29.743 30.300 0.033 0.000 1.418 120 R HN 0.627 nan 8.270 nan 0.000 0.790 121 L N 1.657 122.911 121.223 0.052 0.000 2.388 121 L HA 0.588 4.925 4.340 -0.005 0.000 0.264 121 L C -2.087 174.812 176.870 0.048 0.000 0.998 121 L CA -2.292 52.578 54.840 0.051 0.000 0.817 121 L CB 2.435 44.533 42.059 0.064 0.000 1.338 121 L HN 0.239 nan 8.230 nan 0.000 0.414 122 P HA 0.317 nan 4.420 nan 0.000 0.278 122 P C -2.697 174.629 177.300 0.043 0.000 1.238 122 P CA -1.556 61.563 63.100 0.033 0.000 0.794 122 P CB 0.062 31.776 31.700 0.025 0.000 0.955 123 P HA 0.121 nan 4.420 nan 0.000 0.267 123 P C -0.253 177.074 177.300 0.045 0.000 1.200 123 P CA 0.429 63.559 63.100 0.049 0.000 0.772 123 P CB 0.270 31.994 31.700 0.041 0.000 0.855 124 K N 0.155 120.585 120.400 0.050 0.000 2.642 124 K HA 0.565 4.882 4.320 -0.005 0.000 0.290 124 K C -1.678 174.947 176.600 0.041 0.000 1.006 124 K CA -0.962 55.351 56.287 0.045 0.000 0.869 124 K CB 1.149 33.676 32.500 0.044 0.000 1.499 124 K HN 0.295 nan 8.250 nan 0.000 0.403 125 D N -0.654 119.778 120.400 0.052 0.000 10.746 125 D HA -0.208 4.429 4.640 -0.005 0.000 0.347 125 D C -1.258 175.112 176.300 0.117 0.000 3.135 125 D CA 0.409 54.452 54.000 0.071 0.000 2.657 125 D CB -0.299 40.522 40.800 0.033 0.000 1.219 125 D HN 0.454 nan 8.370 nan 0.000 0.943 126 F N 1.050 120.974 119.950 -0.043 0.000 2.396 126 F HA 0.546 5.070 4.527 -0.005 0.000 0.343 126 F C 0.234 175.998 175.800 -0.060 0.000 1.104 126 F CA -0.690 57.291 58.000 -0.032 0.000 1.161 126 F CB 0.448 39.443 39.000 -0.009 0.000 1.146 126 F HN 0.250 nan 8.300 nan 0.000 0.522 127 I N 5.731 126.014 120.570 -0.478 0.000 2.362 127 I HA 0.202 4.369 4.170 -0.005 0.000 0.289 127 I C -0.417 174.992 176.117 -1.180 0.000 0.994 127 I CA -0.677 60.225 61.300 -0.664 0.000 1.158 127 I CB 1.564 39.414 38.000 -0.251 0.000 1.315 127 I HN 0.514 nan 8.210 nan 0.000 0.451 128 Q N 4.372 123.430 119.800 -1.237 0.000 2.361 128 Q HA 0.104 4.441 4.340 -0.005 0.000 0.250 128 Q C 1.104 176.869 176.000 -0.391 0.000 1.023 128 Q CA -0.217 55.055 55.803 -0.885 0.000 0.915 128 Q CB 0.926 29.361 28.738 -0.504 0.000 1.238 128 Q HN 0.855 nan 8.270 nan 0.000 0.451 129 T N 0.186 114.608 114.554 -0.220 0.000 3.055 129 T HA 0.117 4.465 4.350 -0.005 0.000 0.265 129 T C 1.305 175.961 174.700 -0.074 0.000 1.111 129 T CA 0.701 62.739 62.100 -0.104 0.000 1.118 129 T CB 0.037 68.882 68.868 -0.038 0.000 0.909 129 T HN 0.875 nan 8.240 nan 0.000 0.501 130 G N 1.223 109.984 108.800 -0.065 0.000 2.176 130 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.253 130 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.253 130 G C 0.024 174.884 174.900 -0.067 0.000 0.979 130 G CA 0.147 45.214 45.100 -0.054 0.000 0.641 130 G HN 0.658 nan 8.290 nan 0.000 0.530 131 I N 1.601 122.132 120.570 -0.065 0.000 2.339 131 I HA 0.281 4.448 4.170 -0.005 0.000 0.290 131 I C 1.578 177.614 176.117 -0.136 0.000 0.994 131 I CA -0.439 60.797 61.300 -0.106 0.000 1.191 131 I CB 1.664 39.616 38.000 -0.081 0.000 1.343 131 I HN 0.009 nan 8.210 nan 0.000 0.458 132 S N 2.590 118.114 115.700 -0.293 0.000 2.383 132 S HA -0.169 4.298 4.470 -0.005 0.000 0.229 132 S C 1.984 176.451 174.600 -0.222 0.000 1.030 132 S CA 2.078 59.998 58.200 -0.467 0.000 1.002 132 S CB -0.267 62.213 63.200 -1.201 0.000 0.829 132 S HN 0.879 nan 8.310 nan 0.000 0.467 133 T N 0.023 114.489 114.554 -0.147 0.000 3.072 133 T HA 0.180 4.527 4.350 -0.005 0.000 0.266 133 T C 1.507 176.292 174.700 0.141 0.000 1.127 133 T CA 0.580 62.750 62.100 0.117 0.000 1.107 133 T CB -0.382 68.523 68.868 0.061 0.000 0.910 133 T HN 0.348 nan 8.240 nan 0.000 0.513 134 I N 0.972 121.592 120.570 0.084 0.000 2.726 134 I HA 0.077 4.245 4.170 -0.005 0.000 0.243 134 I C 2.177 178.400 176.117 0.176 0.000 1.082 134 I CA 0.482 61.851 61.300 0.114 0.000 1.447 134 I CB -0.072 37.970 38.000 0.071 0.000 1.250 134 I HN 0.004 nan 8.210 nan 0.000 0.453 135 D N 1.417 121.923 120.400 0.177 0.000 2.123 135 D HA -0.148 4.489 4.640 -0.005 0.000 0.196 135 D C 2.083 178.575 176.300 0.320 0.000 0.992 135 D CA 1.726 55.913 54.000 0.312 0.000 0.833 135 D CB -0.604 40.381 40.800 0.308 0.000 0.954 135 D HN 0.425 nan 8.370 nan 0.000 0.455 136 G N -0.069 108.889 108.800 0.264 0.000 2.404 136 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.214 136 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.214 136 G C 1.591 176.740 174.900 0.414 0.000 1.189 136 G CA 1.736 47.042 45.100 0.344 0.000 0.789 136 G HN 0.436 nan 8.290 nan 0.000 0.533 137 T N -2.907 111.859 114.554 0.353 0.000 2.990 137 T HA 0.203 4.551 4.350 -0.005 0.000 0.250 137 T C 0.601 175.421 174.700 0.201 0.000 1.041 137 T CA 0.112 62.382 62.100 0.284 0.000 1.010 137 T CB 0.268 69.349 68.868 0.355 0.000 1.003 137 T HN 0.206 nan 8.240 nan 0.000 0.499 138 N N 1.285 120.098 118.700 0.188 0.000 2.651 138 N HA 0.231 4.968 4.740 -0.005 0.000 0.277 138 N C -1.350 174.235 175.510 0.126 0.000 1.787 138 N CA -0.364 52.765 53.050 0.131 0.000 0.818 138 N CB 1.098 39.665 38.487 0.134 0.000 1.316 138 N HN 0.075 nan 8.380 nan 0.000 0.503 139 T N 1.057 115.687 114.554 0.127 0.000 2.902 139 T HA 0.023 4.370 4.350 -0.005 0.000 0.301 139 T C 0.216 175.003 174.700 0.146 0.000 1.012 139 T CA 0.056 62.264 62.100 0.180 0.000 1.151 139 T CB 0.501 69.461 68.868 0.154 0.000 0.946 139 T HN 0.139 nan 8.240 nan 0.000 0.542 140 L N 5.865 127.180 121.223 0.154 0.000 2.319 140 L HA 0.467 4.804 4.340 -0.005 0.000 0.280 140 L C -0.543 176.385 176.870 0.097 0.000 1.099 140 L CA 0.074 54.971 54.840 0.094 0.000 0.828 140 L CB 0.547 42.638 42.059 0.053 0.000 1.150 140 L HN 0.432 nan 8.230 nan 0.000 0.442 141 V N 5.469 125.428 119.914 0.076 0.000 2.715 141 V HA 0.506 4.623 4.120 -0.005 0.000 0.310 141 V C 0.121 176.243 176.094 0.047 0.000 1.054 141 V CA -0.974 61.367 62.300 0.069 0.000 0.928 141 V CB 1.911 33.771 31.823 0.063 0.000 1.007 141 V HN 0.665 nan 8.190 nan 0.000 0.437 142 R N 2.409 122.922 120.500 0.022 0.000 2.421 142 R HA 0.431 4.768 4.340 -0.005 0.000 0.305 142 R C 1.180 177.523 176.300 0.072 0.000 1.039 142 R CA 0.878 56.991 56.100 0.022 0.000 1.003 142 R CB 0.030 30.274 30.300 -0.093 0.000 0.959 142 R HN 1.184 nan 8.270 nan 0.000 0.427 143 G N 1.651 110.511 108.800 0.100 0.000 2.179 143 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.220 143 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.220 143 G C 0.140 175.079 174.900 0.065 0.000 0.990 143 G CA -0.069 45.092 45.100 0.101 0.000 0.646 143 G HN 0.587 nan 8.290 nan 0.000 0.517 144 Q N 0.532 120.369 119.800 0.062 0.000 2.312 144 Q HA 0.629 4.967 4.340 -0.005 0.000 0.236 144 Q C -0.274 175.763 176.000 0.063 0.000 0.965 144 Q CA -0.330 55.504 55.803 0.051 0.000 0.894 144 Q CB 0.426 29.194 28.738 0.050 0.000 1.225 144 Q HN 0.333 nan 8.270 nan 0.000 0.478 145 K N 2.740 123.177 120.400 0.063 0.000 2.394 145 K HA 0.403 4.720 4.320 -0.005 0.000 0.260 145 K C -1.389 175.263 176.600 0.085 0.000 0.967 145 K CA -0.565 55.781 56.287 0.099 0.000 0.855 145 K CB 1.367 33.956 32.500 0.149 0.000 1.101 145 K HN 0.311 nan 8.250 nan 0.000 0.433 146 L N 5.270 126.537 121.223 0.075 0.000 2.417 146 L HA 0.421 4.758 4.340 -0.005 0.000 0.259 146 L C -2.820 174.078 176.870 0.047 0.000 1.023 146 L CA -2.142 52.734 54.840 0.060 0.000 0.901 146 L CB 1.056 43.149 42.059 0.057 0.000 1.227 146 L HN 0.364 nan 8.230 nan 0.000 0.454 147 P HA 0.219 nan 4.420 nan 0.000 0.271 147 P C -0.494 176.837 177.300 0.052 0.000 1.216 147 P CA 0.152 63.260 63.100 0.012 0.000 0.776 147 P CB 0.646 32.365 31.700 0.031 0.000 0.881 148 I N 3.294 123.880 120.570 0.027 0.000 2.337 148 I HA 0.211 4.379 4.170 -0.005 0.000 0.291 148 I C 0.111 176.267 176.117 0.065 0.000 1.046 148 I CA -0.326 61.010 61.300 0.061 0.000 1.324 148 I CB -0.032 37.995 38.000 0.045 0.000 1.409 148 I HN 0.261 nan 8.210 nan 0.000 0.494 149 F N 7.154 127.082 119.950 -0.037 0.000 2.388 149 F HA 0.525 5.049 4.527 -0.004 0.000 0.358 149 F C 0.258 176.033 175.800 -0.042 0.000 1.122 149 F CA 0.302 58.273 58.000 -0.048 0.000 1.056 149 F CB 1.066 40.056 39.000 -0.017 0.000 1.155 149 F HN 0.464 nan 8.300 nan 0.000 0.461 150 S N 3.819 119.313 115.700 -0.344 0.000 2.998 150 S HA 0.964 5.431 4.470 -0.005 0.000 0.321 150 S C -1.351 173.084 174.600 -0.276 0.000 1.171 150 S CA -0.080 58.005 58.200 -0.191 0.000 0.882 150 S CB 1.234 64.340 63.200 -0.156 0.000 1.301 150 S HN 1.067 nan 8.310 nan 0.000 0.629 151 A N 0.493 123.248 122.820 -0.109 0.000 2.599 151 A HA 0.748 5.065 4.320 -0.005 0.000 0.290 151 A C -0.516 177.106 177.584 0.063 0.000 1.101 151 A CA -0.324 51.673 52.037 -0.067 0.000 0.674 151 A CB 0.844 19.825 19.000 -0.030 0.000 1.277 151 A HN 0.945 nan 8.150 nan 0.000 0.419 152 S N -0.668 115.061 115.700 0.047 0.000 2.552 152 S HA 0.416 4.883 4.470 -0.005 0.000 0.289 152 S C 1.455 176.089 174.600 0.056 0.000 1.304 152 S CA 1.801 60.048 58.200 0.079 0.000 1.063 152 S CB -0.003 63.219 63.200 0.038 0.000 0.848 152 S HN 2.638 nan 8.310 nan 0.000 0.499 153 G N 3.254 112.078 108.800 0.039 0.000 2.217 153 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.246 153 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.246 153 G C 0.026 174.863 174.900 -0.104 0.000 0.990 153 G CA 0.290 45.384 45.100 -0.010 0.000 0.627 153 G HN 0.702 nan 8.290 nan 0.000 0.522 154 L N 1.408 122.571 121.223 -0.100 0.000 2.399 154 L HA 0.471 4.808 4.340 -0.005 0.000 0.265 154 L C -1.364 175.359 176.870 -0.245 0.000 1.089 154 L CA -2.025 52.678 54.840 -0.229 0.000 0.802 154 L CB 1.267 43.295 42.059 -0.051 0.000 1.180 154 L HN -0.089 nan 8.230 nan 0.000 0.454 155 P HA 0.082 nan 4.420 nan 0.000 0.228 155 P C 0.214 177.510 177.300 -0.006 0.000 1.764 155 P CA -0.117 62.940 63.100 -0.071 0.000 0.929 155 P CB -0.427 31.364 31.700 0.152 0.000 1.675 156 H N -1.412 117.701 119.070 0.071 0.000 2.387 156 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 156 H C 1.515 176.912 175.328 0.116 0.000 1.090 156 H CA 1.273 57.365 56.048 0.073 0.000 1.332 156 H CB -1.030 28.749 29.762 0.029 0.000 1.386 156 H HN 0.065 nan 8.280 nan 0.000 0.516 157 N N 0.540 119.251 118.700 0.020 0.000 2.244 157 N HA -0.116 4.621 4.740 -0.005 0.000 0.183 157 N C 1.680 177.311 175.510 0.202 0.000 1.016 157 N CA 1.049 54.213 53.050 0.191 0.000 0.866 157 N CB -0.104 38.571 38.487 0.313 0.000 0.980 157 N HN 0.448 nan 8.380 nan 0.000 0.430 158 E N 0.929 121.243 120.200 0.191 0.000 2.085 158 E HA -0.095 4.252 4.350 -0.005 0.000 0.194 158 E C 2.150 178.895 176.600 0.242 0.000 0.994 158 E CA 0.556 57.083 56.400 0.212 0.000 0.801 158 E CB -0.263 29.549 29.700 0.186 0.000 0.743 158 E HN 0.439 nan 8.360 nan 0.000 0.453 159 I N 0.962 121.686 120.570 0.256 0.000 2.226 159 I HA -0.259 3.909 4.170 -0.005 0.000 0.245 159 I C 2.506 178.704 176.117 0.135 0.000 1.100 159 I CA 1.099 62.508 61.300 0.182 0.000 1.374 159 I CB -0.365 37.698 38.000 0.105 0.000 1.057 159 I HN -0.002 nan 8.210 nan 0.000 0.413 160 A N 0.599 123.508 122.820 0.148 0.000 1.902 160 A HA -0.206 4.112 4.320 -0.005 0.000 0.217 160 A C 2.242 179.943 177.584 0.194 0.000 1.181 160 A CA 1.525 53.662 52.037 0.166 0.000 0.623 160 A CB -0.780 18.320 19.000 0.166 0.000 0.818 160 A HN 0.347 nan 8.150 nan 0.000 0.443 161 L N -0.349 120.928 121.223 0.091 0.000 2.093 161 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 161 L C 2.588 179.368 176.870 -0.150 0.000 1.085 161 L CA 2.376 57.118 54.840 -0.164 0.000 0.755 161 L CB -0.640 41.240 42.059 -0.297 0.000 0.904 161 L HN 0.625 nan 8.230 nan 0.000 0.435 162 Q N -0.532 119.254 119.800 -0.023 0.000 2.084 162 Q HA -0.221 4.117 4.340 -0.005 0.000 0.202 162 Q C 2.267 178.262 176.000 -0.007 0.000 0.978 162 Q CA 2.165 57.963 55.803 -0.008 0.000 0.844 162 Q CB -0.180 28.610 28.738 0.086 0.000 0.898 162 Q HN 0.593 nan 8.270 nan 0.000 0.426 163 I N 0.634 121.224 120.570 0.034 0.000 2.226 163 I HA -0.278 3.890 4.170 -0.005 0.000 0.245 163 I C 2.453 178.613 176.117 0.072 0.000 1.100 163 I CA 0.940 62.270 61.300 0.050 0.000 1.374 163 I CB -0.472 37.573 38.000 0.075 0.000 1.057 163 I HN 0.286 nan 8.210 nan 0.000 0.413 164 A N 0.977 123.844 122.820 0.077 0.000 1.908 164 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 164 A C 2.402 179.997 177.584 0.018 0.000 1.181 164 A CA 1.565 53.667 52.037 0.108 0.000 0.627 164 A CB -0.557 18.502 19.000 0.098 0.000 0.818 164 A HN 0.344 nan 8.150 nan 0.000 0.445 165 R N -0.961 119.468 120.500 -0.119 0.000 2.115 165 R HA -0.064 4.273 4.340 -0.005 0.000 0.226 165 R C 2.073 178.351 176.300 -0.037 0.000 1.100 165 R CA 1.512 57.537 56.100 -0.125 0.000 0.980 165 R CB -0.158 30.033 30.300 -0.182 0.000 0.875 165 R HN 0.682 nan 8.270 nan 0.000 0.445 166 Q N -0.372 119.416 119.800 -0.020 0.000 2.378 166 Q HA 0.239 4.576 4.340 -0.005 0.000 0.229 166 Q C 0.172 176.141 176.000 -0.051 0.000 0.882 166 Q CA -0.156 55.628 55.803 -0.032 0.000 0.936 166 Q CB 0.840 29.554 28.738 -0.040 0.000 1.092 166 Q HN 0.157 nan 8.270 nan 0.000 0.535 167 A N 1.656 124.469 122.820 -0.011 0.000 2.483 167 A HA 0.372 4.689 4.320 -0.005 0.000 0.238 167 A C 0.285 177.611 177.584 -0.431 0.000 1.070 167 A CA 0.313 52.274 52.037 -0.126 0.000 0.770 167 A CB 0.275 19.321 19.000 0.076 0.000 1.008 167 A HN 0.273 nan 8.150 nan 0.000 0.497 168 S N -0.725 114.528 115.700 -0.746 0.000 2.656 168 S HA 0.618 5.085 4.470 -0.005 0.000 0.273 168 S C -0.797 173.278 174.600 -0.874 0.000 1.168 168 S CA -0.032 57.586 58.200 -0.970 0.000 0.817 168 S CB 1.194 64.137 63.200 -0.428 0.000 1.146 168 S HN 1.916 nan 8.310 nan 0.000 0.475 169 V N -1.473 118.080 119.914 -0.601 0.000 2.266 169 V HA 0.555 4.672 4.120 -0.005 0.000 0.266 169 V C -3.127 172.890 176.094 -0.127 0.000 1.036 169 V CA -2.058 60.051 62.300 -0.317 0.000 0.828 169 V CB -0.371 31.366 31.823 -0.144 0.000 1.081 169 V HN 0.667 nan 8.190 nan 0.000 0.449 170 P HA 0.305 nan 4.420 nan 0.000 0.261 170 P C 1.268 178.602 177.300 0.056 0.000 1.183 170 P CA 1.878 64.987 63.100 0.015 0.000 0.761 170 P CB 0.828 32.588 31.700 0.100 0.000 0.785 171 G N 1.891 110.720 108.800 0.049 0.000 2.205 171 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.261 171 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.261 171 G C 0.577 175.519 174.900 0.071 0.000 0.980 171 G CA 0.242 45.379 45.100 0.060 0.000 0.632 171 G HN 0.760 nan 8.290 nan 0.000 0.533 172 S N 0.114 115.863 115.700 0.082 0.000 2.564 172 S HA 0.398 4.865 4.470 -0.005 0.000 0.278 172 S C 1.404 176.071 174.600 0.112 0.000 1.333 172 S CA 0.604 58.879 58.200 0.126 0.000 1.048 172 S CB 0.769 64.091 63.200 0.203 0.000 0.900 172 S HN 0.395 nan 8.310 nan 0.000 0.505 173 E N 1.894 122.159 120.200 0.108 0.000 2.435 173 E HA 0.040 4.388 4.350 -0.005 0.000 0.195 173 E C 0.065 176.706 176.600 0.069 0.000 1.029 173 E CA 0.183 56.629 56.400 0.075 0.000 0.865 173 E CB 0.248 29.983 29.700 0.058 0.000 0.833 173 E HN 0.404 nan 8.360 nan 0.000 0.510 174 S N 0.911 116.667 115.700 0.094 0.000 2.585 174 S HA 0.467 4.935 4.470 -0.005 0.000 0.277 174 S C 0.026 174.690 174.600 0.106 0.000 1.241 174 S CA -0.763 57.460 58.200 0.039 0.000 1.041 174 S CB 1.577 64.694 63.200 -0.138 0.000 0.987 174 S HN 0.260 nan 8.310 nan 0.000 0.512 175 A N 1.955 124.817 122.820 0.069 0.000 2.406 175 A HA 0.549 4.867 4.320 -0.005 0.000 0.243 175 A C -0.580 177.118 177.584 0.190 0.000 1.082 175 A CA -0.063 52.040 52.037 0.111 0.000 0.786 175 A CB -0.070 18.963 19.000 0.055 0.000 1.029 175 A HN 0.689 nan 8.150 nan 0.000 0.495 176 F N 0.586 120.568 119.950 0.053 0.000 2.495 176 F HA 0.654 5.178 4.527 -0.005 0.000 0.327 176 F C 0.086 175.919 175.800 0.055 0.000 1.103 176 F CA -0.110 57.934 58.000 0.074 0.000 0.949 176 F CB 1.680 40.722 39.000 0.070 0.000 1.142 176 F HN 0.807 nan 8.300 nan 0.000 0.457 177 A N 4.248 126.651 122.820 -0.696 0.000 2.515 177 A HA 0.819 5.136 4.320 -0.005 0.000 0.296 177 A C -1.980 175.212 177.584 -0.653 0.000 1.094 177 A CA -0.729 51.026 52.037 -0.470 0.000 0.718 177 A CB 1.655 20.529 19.000 -0.209 0.000 1.307 177 A HN 0.577 nan 8.150 nan 0.000 0.408 178 V N 0.929 120.681 119.914 -0.270 0.000 2.555 178 V HA 0.547 4.664 4.120 -0.005 0.000 0.302 178 V C -0.586 175.509 176.094 0.002 0.000 1.038 178 V CA -0.510 61.732 62.300 -0.096 0.000 0.887 178 V CB 1.686 33.568 31.823 0.098 0.000 0.991 178 V HN 0.664 nan 8.190 nan 0.000 0.434 179 V N 5.196 125.142 119.914 0.054 0.000 2.378 179 V HA 0.454 4.572 4.120 -0.005 0.000 0.288 179 V C -0.787 175.417 176.094 0.183 0.000 1.016 179 V CA -0.468 61.906 62.300 0.124 0.000 0.840 179 V CB 1.415 33.320 31.823 0.137 0.000 0.994 179 V HN 0.718 nan 8.190 nan 0.000 0.431 180 F N 4.590 124.558 119.950 0.030 0.000 2.449 180 F HA 0.798 5.322 4.527 -0.005 0.000 0.342 180 F C 0.165 176.008 175.800 0.073 0.000 1.127 180 F CA -0.445 57.576 58.000 0.035 0.000 0.975 180 F CB 1.207 40.221 39.000 0.024 0.000 1.146 180 F HN 0.534 nan 8.300 nan 0.000 0.444 181 A N 5.069 127.759 122.820 -0.217 0.000 2.319 181 A HA 0.863 5.180 4.320 -0.005 0.000 0.310 181 A C -1.271 176.187 177.584 -0.210 0.000 1.152 181 A CA -0.376 51.629 52.037 -0.054 0.000 0.783 181 A CB 0.764 19.737 19.000 -0.046 0.000 1.184 181 A HN 1.069 nan 8.150 nan 0.000 0.474 182 A N 3.030 125.870 122.820 0.033 0.000 2.330 182 A HA 0.834 5.151 4.320 -0.005 0.000 0.327 182 A C -0.444 177.226 177.584 0.143 0.000 1.155 182 A CA -0.406 51.702 52.037 0.119 0.000 0.803 182 A CB 0.682 19.950 19.000 0.447 0.000 1.208 182 A HN 0.824 nan 8.150 nan 0.000 0.477 183 M N 1.754 121.427 119.600 0.120 0.000 2.259 183 M HA 0.514 4.991 4.480 -0.005 0.000 0.304 183 M C 0.827 177.192 176.300 0.108 0.000 1.019 183 M CA 0.330 55.696 55.300 0.110 0.000 0.922 183 M CB 2.100 34.765 32.600 0.107 0.000 1.600 183 M HN 1.455 nan 8.290 nan 0.000 0.433 184 G N 2.787 111.640 108.800 0.089 0.000 2.198 184 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.260 184 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.260 184 G C -0.147 174.794 174.900 0.068 0.000 1.025 184 G CA 0.510 45.649 45.100 0.066 0.000 0.769 184 G HN 0.844 nan 8.290 nan 0.000 0.507 185 I N -1.508 119.115 120.570 0.087 0.000 2.834 185 I HA 0.783 4.950 4.170 -0.005 0.000 0.305 185 I C 0.974 177.104 176.117 0.022 0.000 1.008 185 I CA -0.403 60.939 61.300 0.070 0.000 1.273 185 I CB 1.017 39.081 38.000 0.108 0.000 1.432 185 I HN 0.246 nan 8.210 nan 0.000 0.557 186 T N 0.215 114.761 114.554 -0.013 0.000 2.828 186 T HA 0.124 4.471 4.350 -0.005 0.000 0.290 186 T C 0.773 175.450 174.700 -0.038 0.000 1.019 186 T CA -0.103 61.982 62.100 -0.024 0.000 1.031 186 T CB 1.007 69.854 68.868 -0.035 0.000 1.001 186 T HN 0.824 nan 8.240 nan 0.000 0.531 187 N N 0.638 119.322 118.700 -0.026 0.000 2.104 187 N HA -0.150 4.587 4.740 -0.005 0.000 0.190 187 N C 1.625 177.110 175.510 -0.041 0.000 1.024 187 N CA 1.723 54.759 53.050 -0.024 0.000 0.853 187 N CB -0.380 38.099 38.487 -0.014 0.000 1.008 187 N HN 0.734 nan 8.380 nan 0.000 0.424 188 E N 0.523 120.692 120.200 -0.051 0.000 2.058 188 E HA -0.147 4.200 4.350 -0.005 0.000 0.194 188 E C 1.893 178.436 176.600 -0.096 0.000 0.997 188 E CA 1.284 57.648 56.400 -0.061 0.000 0.801 188 E CB -0.242 29.418 29.700 -0.067 0.000 0.746 188 E HN 0.534 nan 8.360 nan 0.000 0.450 189 E N 0.128 120.229 120.200 -0.165 0.000 2.072 189 E HA -0.143 4.205 4.350 -0.005 0.000 0.191 189 E C 2.043 178.316 176.600 -0.545 0.000 0.985 189 E CA 0.915 57.088 56.400 -0.380 0.000 0.801 189 E CB -0.166 29.296 29.700 -0.397 0.000 0.750 189 E HN 0.275 nan 8.360 nan 0.000 0.452 190 A N 1.320 123.987 122.820 -0.254 0.000 1.877 190 A HA -0.240 4.077 4.320 -0.005 0.000 0.216 190 A C 2.132 179.700 177.584 -0.026 0.000 1.186 190 A CA 1.278 53.259 52.037 -0.093 0.000 0.620 190 A CB -0.387 18.614 19.000 0.001 0.000 0.822 190 A HN 0.111 nan 8.150 nan 0.000 0.443 191 Q N -1.540 118.249 119.800 -0.018 0.000 2.096 191 Q HA -0.206 4.131 4.340 -0.005 0.000 0.204 191 Q C 1.949 177.995 176.000 0.076 0.000 0.982 191 Q CA 1.922 57.741 55.803 0.027 0.000 0.850 191 Q CB -0.686 28.064 28.738 0.020 0.000 0.901 191 Q HN 0.866 nan 8.270 nan 0.000 0.422 192 Y N 0.537 120.785 120.300 -0.087 0.000 2.145 192 Y HA -0.175 4.372 4.550 -0.005 0.000 0.286 192 Y C 2.000 177.972 175.900 0.121 0.000 1.145 192 Y CA 1.234 59.314 58.100 -0.034 0.000 1.148 192 Y CB -0.746 37.652 38.460 -0.104 0.000 0.981 192 Y HN 0.036 nan 8.280 nan 0.000 0.507 193 F N -0.419 119.435 119.950 -0.159 0.000 2.095 193 F HA -0.326 4.198 4.527 -0.005 0.000 0.298 193 F C 2.506 178.278 175.800 -0.046 0.000 1.104 193 F CA 1.098 58.968 58.000 -0.217 0.000 1.232 193 F CB -0.429 38.573 39.000 0.003 0.000 0.987 193 F HN 0.106 nan 8.300 nan 0.000 0.475 194 M N -0.294 119.421 119.600 0.192 0.000 2.080 194 M HA -0.251 4.227 4.480 -0.005 0.000 0.260 194 M C 2.521 178.869 176.300 0.081 0.000 1.068 194 M CA 1.883 57.255 55.300 0.121 0.000 1.109 194 M CB -0.655 31.985 32.600 0.067 0.000 1.342 194 M HN 0.097 nan 8.290 nan 0.000 0.405 195 S N 0.143 115.869 115.700 0.044 0.000 2.368 195 S HA -0.214 4.253 4.470 -0.005 0.000 0.225 195 S C 1.450 176.034 174.600 -0.028 0.000 1.030 195 S CA 2.147 60.359 58.200 0.021 0.000 0.999 195 S CB -0.329 62.901 63.200 0.050 0.000 0.844 195 S HN 0.476 nan 8.310 nan 0.000 0.459 196 D N -0.558 119.766 120.400 -0.126 0.000 2.097 196 D HA -0.066 4.571 4.640 -0.005 0.000 0.195 196 D C 1.631 177.784 176.300 -0.245 0.000 0.989 196 D CA 1.346 55.196 54.000 -0.251 0.000 0.827 196 D CB -0.278 40.218 40.800 -0.507 0.000 0.966 196 D HN 0.494 nan 8.370 nan 0.000 0.456 197 F N 0.901 120.735 119.950 -0.193 0.000 2.134 197 F HA -0.061 4.464 4.527 -0.005 0.000 0.299 197 F C 2.460 178.196 175.800 -0.107 0.000 1.097 197 F CA 1.167 59.065 58.000 -0.169 0.000 1.264 197 F CB -0.122 38.765 39.000 -0.190 0.000 1.001 197 F HN 0.010 nan 8.300 nan 0.000 0.479 198 E N -0.056 120.199 120.200 0.091 0.000 2.047 198 E HA -0.229 4.118 4.350 -0.005 0.000 0.191 198 E C 2.123 178.728 176.600 0.008 0.000 0.987 198 E CA 1.115 57.539 56.400 0.041 0.000 0.799 198 E CB -0.168 29.549 29.700 0.028 0.000 0.752 198 E HN 0.271 nan 8.360 nan 0.000 0.449 199 K N 0.567 120.959 120.400 -0.013 0.000 2.103 199 K HA -0.103 4.215 4.320 -0.005 0.000 0.204 199 K C 2.053 178.634 176.600 -0.033 0.000 1.052 199 K CA 1.692 57.966 56.287 -0.022 0.000 0.945 199 K CB 0.050 32.535 32.500 -0.025 0.000 0.722 199 K HN 0.185 nan 8.250 nan 0.000 0.443 200 T N -3.554 110.966 114.554 -0.057 0.000 3.081 200 T HA 0.164 4.511 4.350 -0.005 0.000 0.255 200 T C 1.355 176.032 174.700 -0.037 0.000 1.113 200 T CA 0.611 62.672 62.100 -0.065 0.000 1.082 200 T CB 0.222 69.017 68.868 -0.122 0.000 0.939 200 T HN 0.381 nan 8.240 nan 0.000 0.506 201 G N 0.934 109.725 108.800 -0.014 0.000 2.184 201 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.264 201 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.264 201 G C 1.164 176.081 174.900 0.029 0.000 0.975 201 G CA 0.250 45.355 45.100 0.008 0.000 0.642 201 G HN 1.083 nan 8.290 nan 0.000 0.536 202 A N -0.420 122.413 122.820 0.023 0.000 2.019 202 A HA 0.244 4.562 4.320 -0.005 0.000 0.219 202 A C 2.307 180.013 177.584 0.203 0.000 1.164 202 A CA 2.098 54.180 52.037 0.076 0.000 0.644 202 A CB -0.213 18.751 19.000 -0.060 0.000 0.805 202 A HN 1.256 nan 8.150 nan 0.000 0.449 203 L N 0.471 121.822 121.223 0.212 0.000 2.187 203 L HA -0.171 4.166 4.340 -0.005 0.000 0.213 203 L C 2.009 178.901 176.870 0.037 0.000 1.100 203 L CA 2.206 57.125 54.840 0.131 0.000 0.765 203 L CB -0.718 41.387 42.059 0.076 0.000 0.904 203 L HN 0.549 nan 8.230 nan 0.000 0.437 204 E N -0.198 120.027 120.200 0.041 0.000 2.153 204 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 204 E C 1.409 178.018 176.600 0.015 0.000 0.988 204 E CA 1.323 57.734 56.400 0.018 0.000 0.811 204 E CB -0.130 29.583 29.700 0.022 0.000 0.746 204 E HN 0.611 nan 8.360 nan 0.000 0.466 205 R N -0.147 120.376 120.500 0.039 0.000 2.586 205 R HA 0.529 4.867 4.340 -0.005 0.000 0.336 205 R C -0.254 176.051 176.300 0.009 0.000 1.060 205 R CA -0.168 55.951 56.100 0.033 0.000 1.079 205 R CB 0.829 31.180 30.300 0.085 0.000 1.317 205 R HN -0.060 nan 8.270 nan 0.000 0.568 206 A N 0.676 123.490 122.820 -0.009 0.000 2.435 206 A HA 0.632 4.949 4.320 -0.005 0.000 0.304 206 A C -0.874 176.625 177.584 -0.142 0.000 1.064 206 A CA -0.708 51.299 52.037 -0.051 0.000 0.727 206 A CB 2.174 21.169 19.000 -0.009 0.000 1.284 206 A HN 0.070 nan 8.150 nan 0.000 0.415 207 V N 1.414 121.241 119.914 -0.145 0.000 2.459 207 V HA 0.563 4.681 4.120 -0.005 0.000 0.295 207 V C -0.389 175.521 176.094 -0.306 0.000 1.029 207 V CA -0.592 61.561 62.300 -0.245 0.000 0.874 207 V CB 1.298 33.025 31.823 -0.159 0.000 0.985 207 V HN 0.621 nan 8.190 nan 0.000 0.438 208 V N 5.093 124.718 119.914 -0.481 0.000 2.409 208 V HA 0.536 4.653 4.120 -0.005 0.000 0.291 208 V C -0.816 175.036 176.094 -0.403 0.000 1.020 208 V CA -0.397 61.674 62.300 -0.383 0.000 0.848 208 V CB 1.429 32.906 31.823 -0.577 0.000 0.990 208 V HN 0.693 nan 8.190 nan 0.000 0.430 209 F N 5.209 125.160 119.950 0.002 0.000 2.426 209 F HA 0.652 5.176 4.527 -0.005 0.000 0.348 209 F C -0.078 175.766 175.800 0.074 0.000 1.124 209 F CA -0.581 57.428 58.000 0.015 0.000 1.008 209 F CB 1.515 40.512 39.000 -0.006 0.000 1.139 209 F HN 0.182 nan 8.300 nan 0.000 0.452 210 L N 3.462 124.816 121.223 0.218 0.000 2.343 210 L HA 0.430 4.767 4.340 -0.005 0.000 0.278 210 L C -0.808 176.159 176.870 0.162 0.000 0.996 210 L CA -0.707 54.260 54.840 0.212 0.000 0.831 210 L CB 1.878 44.051 42.059 0.190 0.000 1.232 210 L HN 0.553 nan 8.230 nan 0.000 0.413 211 N N 3.797 122.590 118.700 0.154 0.000 2.424 211 N HA 0.567 5.304 4.740 -0.005 0.000 0.271 211 N C -1.059 174.509 175.510 0.096 0.000 0.985 211 N CA -0.475 52.640 53.050 0.109 0.000 0.921 211 N CB 1.119 39.662 38.487 0.094 0.000 1.149 211 N HN 0.466 nan 8.380 nan 0.000 0.492 212 L N 2.519 123.784 121.223 0.070 0.000 2.399 212 L HA 0.465 4.802 4.340 -0.005 0.000 0.266 212 L C 1.659 178.553 176.870 0.041 0.000 1.114 212 L CA -0.760 54.112 54.840 0.052 0.000 0.804 212 L CB 0.996 43.077 42.059 0.037 0.000 1.146 212 L HN 0.702 nan 8.230 nan 0.000 0.451 213 A N 0.797 123.637 122.820 0.032 0.000 1.927 213 A HA -0.208 4.109 4.320 -0.005 0.000 0.220 213 A C 1.498 179.092 177.584 0.016 0.000 1.185 213 A CA 2.007 54.057 52.037 0.022 0.000 0.639 213 A CB -0.409 18.600 19.000 0.014 0.000 0.820 213 A HN 0.875 nan 8.150 nan 0.000 0.451 214 D N 0.151 120.560 120.400 0.015 0.000 2.339 214 D HA 0.077 4.715 4.640 -0.005 0.000 0.217 214 D C -0.319 175.990 176.300 0.014 0.000 1.050 214 D CA -0.000 54.007 54.000 0.011 0.000 0.856 214 D CB -0.166 40.639 40.800 0.008 0.000 0.922 214 D HN 0.350 nan 8.370 nan 0.000 0.518 215 D N 1.418 121.830 120.400 0.020 0.000 2.368 215 D HA 0.107 4.744 4.640 -0.005 0.000 0.240 215 D C -2.122 174.188 176.300 0.018 0.000 1.169 215 D CA -1.090 52.923 54.000 0.022 0.000 0.906 215 D CB 0.148 40.967 40.800 0.031 0.000 1.187 215 D HN -0.023 nan 8.370 nan 0.000 0.435 216 P HA 0.066 nan 4.420 nan 0.000 0.268 216 P C 0.068 177.375 177.300 0.012 0.000 1.205 216 P CA -0.126 62.982 63.100 0.014 0.000 0.771 216 P CB 0.603 32.312 31.700 0.016 0.000 0.858 217 A N 3.193 126.016 122.820 0.006 0.000 1.917 217 A HA -0.189 4.129 4.320 -0.005 0.000 0.219 217 A C 2.084 179.667 177.584 -0.000 0.000 1.182 217 A CA 2.000 54.035 52.037 -0.004 0.000 0.633 217 A CB -1.592 17.401 19.000 -0.011 0.000 0.819 217 A HN 0.409 nan 8.150 nan 0.000 0.448 218 V N 0.045 119.970 119.914 0.019 0.000 2.407 218 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 218 V C 2.397 178.509 176.094 0.031 0.000 1.055 218 V CA 2.218 64.545 62.300 0.045 0.000 1.049 218 V CB -0.762 31.100 31.823 0.065 0.000 0.662 218 V HN 0.627 nan 8.190 nan 0.000 0.455 219 E N -0.276 119.936 120.200 0.019 0.000 2.110 219 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 219 E C 2.438 179.041 176.600 0.005 0.000 0.988 219 E CA 1.034 57.439 56.400 0.008 0.000 0.804 219 E CB -0.155 29.558 29.700 0.021 0.000 0.745 219 E HN 0.466 nan 8.360 nan 0.000 0.458 220 R N 0.688 121.199 120.500 0.017 0.000 2.096 220 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 220 R C 2.166 178.509 176.300 0.072 0.000 1.127 220 R CA 0.974 57.098 56.100 0.039 0.000 0.968 220 R CB 0.011 30.326 30.300 0.026 0.000 0.861 220 R HN 0.098 nan 8.270 nan 0.000 0.440 221 I N 1.084 121.669 120.570 0.024 0.000 2.315 221 I HA -0.191 3.976 4.170 -0.005 0.000 0.248 221 I C 2.383 178.504 176.117 0.007 0.000 1.117 221 I CA 1.121 62.469 61.300 0.081 0.000 1.404 221 I CB -1.058 36.968 38.000 0.043 0.000 1.071 221 I HN 0.187 nan 8.210 nan 0.000 0.419 222 V N -2.199 117.612 119.914 -0.170 0.000 2.871 222 V HA -0.099 4.018 4.120 -0.005 0.000 0.256 222 V C 2.300 178.234 176.094 -0.267 0.000 1.082 222 V CA 1.423 63.485 62.300 -0.396 0.000 1.105 222 V CB -1.438 30.156 31.823 -0.382 0.000 0.713 222 V HN 0.245 nan 8.190 nan 0.000 0.473 223 T N 2.176 116.650 114.554 -0.134 0.000 2.597 223 T HA -0.120 4.228 4.350 -0.005 0.000 0.267 223 T C 0.178 174.726 174.700 -0.253 0.000 1.053 223 T CA 2.690 64.700 62.100 -0.150 0.000 1.165 223 T CB -1.527 67.327 68.868 -0.023 0.000 0.863 223 T HN 0.602 nan 8.240 nan 0.000 0.427 224 P HA -0.005 nan 4.420 nan 0.000 0.223 224 P C 1.263 178.416 177.300 -0.245 0.000 1.151 224 P CA 1.088 64.054 63.100 -0.224 0.000 0.787 224 P CB -0.059 31.488 31.700 -0.254 0.000 0.788 225 R N -1.074 119.268 120.500 -0.263 0.000 2.073 225 R HA 0.076 4.413 4.340 -0.005 0.000 0.229 225 R C 2.593 178.721 176.300 -0.287 0.000 1.120 225 R CA 1.049 56.998 56.100 -0.252 0.000 0.967 225 R CB -0.609 29.504 30.300 -0.312 0.000 0.862 225 R HN 0.106 nan 8.270 nan 0.000 0.436 226 M N 0.448 119.808 119.600 -0.400 0.000 2.080 226 M HA -0.126 4.351 4.480 -0.005 0.000 0.260 226 M C 2.446 178.333 176.300 -0.688 0.000 1.068 226 M CA 1.727 56.718 55.300 -0.516 0.000 1.109 226 M CB -0.852 31.346 32.600 -0.671 0.000 1.342 226 M HN 0.225 nan 8.290 nan 0.000 0.405 227 A N 0.132 122.462 122.820 -0.816 0.000 1.877 227 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 227 A C 2.255 179.730 177.584 -0.182 0.000 1.186 227 A CA 1.345 53.049 52.037 -0.555 0.000 0.620 227 A CB -0.909 17.874 19.000 -0.361 0.000 0.822 227 A HN 0.472 nan 8.150 nan 0.000 0.443 228 L N -0.704 120.429 121.223 -0.149 0.000 2.093 228 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 228 L C 2.752 179.620 176.870 -0.002 0.000 1.085 228 L CA 1.608 56.426 54.840 -0.037 0.000 0.755 228 L CB -0.709 41.338 42.059 -0.021 0.000 0.904 228 L HN 0.360 nan 8.230 nan 0.000 0.435 229 T N -0.137 114.391 114.554 -0.043 0.000 2.746 229 T HA -0.161 4.186 4.350 -0.005 0.000 0.267 229 T C 2.044 176.784 174.700 0.067 0.000 1.039 229 T CA 1.266 63.367 62.100 0.002 0.000 1.142 229 T CB -0.249 68.599 68.868 -0.033 0.000 0.866 229 T HN 0.435 nan 8.240 nan 0.000 0.444 230 A N 1.598 124.453 122.820 0.059 0.000 1.908 230 A HA 0.101 4.418 4.320 -0.005 0.000 0.218 230 A C 2.664 180.360 177.584 0.187 0.000 1.181 230 A CA 1.932 54.067 52.037 0.163 0.000 0.627 230 A CB -1.176 17.974 19.000 0.249 0.000 0.818 230 A HN 0.513 nan 8.150 nan 0.000 0.445 231 A N -0.240 122.652 122.820 0.120 0.000 1.877 231 A HA -0.192 4.125 4.320 -0.005 0.000 0.216 231 A C 1.924 179.565 177.584 0.095 0.000 1.186 231 A CA 1.763 53.858 52.037 0.096 0.000 0.620 231 A CB -0.578 18.468 19.000 0.076 0.000 0.822 231 A HN 0.639 nan 8.150 nan 0.000 0.443 232 E N -1.726 118.526 120.200 0.087 0.000 2.077 232 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 232 E C 1.866 178.527 176.600 0.102 0.000 0.989 232 E CA 1.427 57.844 56.400 0.028 0.000 0.800 232 E CB -0.338 29.336 29.700 -0.043 0.000 0.746 232 E HN 0.787 nan 8.360 nan 0.000 0.452 233 Y N 1.423 121.757 120.300 0.056 0.000 2.097 233 Y HA -0.237 4.310 4.550 -0.005 0.000 0.282 233 Y C 1.885 177.866 175.900 0.136 0.000 1.152 233 Y CA 1.555 59.715 58.100 0.100 0.000 1.136 233 Y CB -0.230 38.284 38.460 0.090 0.000 0.975 233 Y HN -0.057 nan 8.280 nan 0.000 0.498 234 L N -0.315 120.944 121.223 0.059 0.000 2.093 234 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 234 L C 2.789 179.634 176.870 -0.042 0.000 1.085 234 L CA 1.090 55.914 54.840 -0.027 0.000 0.755 234 L CB -0.950 41.130 42.059 0.036 0.000 0.904 234 L HN 0.354 nan 8.230 nan 0.000 0.435 235 A N -0.858 121.958 122.820 -0.006 0.000 1.873 235 A HA -0.258 4.060 4.320 -0.005 0.000 0.215 235 A C 2.161 179.747 177.584 0.003 0.000 1.186 235 A CA 1.616 53.652 52.037 -0.001 0.000 0.616 235 A CB -0.685 18.337 19.000 0.036 0.000 0.823 235 A HN 0.447 nan 8.150 nan 0.000 0.442 236 Y N 0.323 120.530 120.300 -0.155 0.000 2.262 236 Y HA 0.090 4.637 4.550 -0.004 0.000 0.295 236 Y C 2.050 177.821 175.900 -0.216 0.000 1.121 236 Y CA 1.585 59.583 58.100 -0.169 0.000 1.144 236 Y CB -0.043 38.315 38.460 -0.171 0.000 1.043 236 Y HN 0.403 nan 8.280 nan 0.000 0.528 237 E N -1.606 118.347 120.200 -0.412 0.000 2.385 237 E HA -0.058 4.289 4.350 -0.005 0.000 0.194 237 E C 0.591 176.736 176.600 -0.758 0.000 1.013 237 E CA 0.731 56.735 56.400 -0.659 0.000 0.866 237 E CB 0.066 29.341 29.700 -0.708 0.000 0.832 237 E HN 0.635 nan 8.360 nan 0.000 0.500 238 H N -1.192 117.659 119.070 -0.366 0.000 2.923 238 H HA 0.230 4.783 4.556 -0.005 0.000 0.268 238 H C 0.646 175.865 175.328 -0.181 0.000 1.148 238 H CA 0.307 56.202 56.048 -0.255 0.000 1.146 238 H CB 1.552 31.166 29.762 -0.248 0.000 1.607 238 H HN 0.191 nan 8.280 nan 0.000 0.566 239 G N 1.587 110.321 108.800 -0.111 0.000 2.273 239 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.280 239 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.280 239 G C 0.031 174.852 174.900 -0.131 0.000 1.047 239 G CA 0.364 45.396 45.100 -0.114 0.000 0.869 239 G HN 0.262 nan 8.290 nan 0.000 0.502 240 M N 0.201 119.737 119.600 -0.107 0.000 2.478 240 M HA 0.391 4.868 4.480 -0.005 0.000 0.327 240 M C 0.172 176.388 176.300 -0.141 0.000 1.187 240 M CA -0.857 54.379 55.300 -0.106 0.000 1.022 240 M CB 1.212 33.782 32.600 -0.051 0.000 1.629 240 M HN 0.139 nan 8.290 nan 0.000 0.461 241 H N 1.773 120.896 119.070 0.087 0.000 2.723 241 H HA 0.363 4.916 4.556 -0.004 0.000 0.294 241 H C -0.920 174.378 175.328 -0.049 0.000 1.079 241 H CA -0.118 56.000 56.048 0.117 0.000 1.411 241 H CB 0.458 30.379 29.762 0.265 0.000 1.439 241 H HN 0.298 nan 8.280 nan 0.000 0.474 242 V N 5.547 125.487 119.914 0.044 0.000 2.495 242 V HA 0.144 4.262 4.120 -0.005 0.000 0.298 242 V C -0.134 175.924 176.094 -0.061 0.000 1.031 242 V CA -0.876 61.343 62.300 -0.136 0.000 0.871 242 V CB 2.206 34.000 31.823 -0.047 0.000 0.988 242 V HN 0.406 nan 8.190 nan 0.000 0.432 243 L N 6.445 127.567 121.223 -0.169 0.000 2.305 243 L HA 0.693 5.030 4.340 -0.005 0.000 0.284 243 L C -0.525 176.360 176.870 0.025 0.000 1.013 243 L CA 0.023 54.872 54.840 0.016 0.000 0.819 243 L CB 1.682 43.831 42.059 0.151 0.000 1.227 243 L HN 0.455 nan 8.230 nan 0.000 0.417 244 V N 6.882 126.827 119.914 0.052 0.000 2.370 244 V HA 0.472 4.589 4.120 -0.005 0.000 0.283 244 V C 0.093 176.198 176.094 0.019 0.000 1.023 244 V CA -0.375 61.949 62.300 0.041 0.000 0.857 244 V CB 1.348 33.193 31.823 0.037 0.000 0.985 244 V HN 0.601 nan 8.190 nan 0.000 0.443 245 I N 6.202 126.762 120.570 -0.016 0.000 2.389 245 I HA 0.468 4.635 4.170 -0.005 0.000 0.288 245 I C -0.704 175.244 176.117 -0.282 0.000 0.999 245 I CA -0.318 60.917 61.300 -0.107 0.000 1.129 245 I CB 1.543 39.531 38.000 -0.021 0.000 1.288 245 I HN 0.360 nan 8.210 nan 0.000 0.444 246 L N 5.897 126.974 121.223 -0.243 0.000 2.342 246 L HA 0.516 4.853 4.340 -0.005 0.000 0.276 246 L C -0.220 176.505 176.870 -0.241 0.000 0.997 246 L CA -0.261 54.428 54.840 -0.251 0.000 0.838 246 L CB 1.880 43.829 42.059 -0.183 0.000 1.224 246 L HN 0.504 nan 8.230 nan 0.000 0.416 247 T N 0.976 115.380 114.554 -0.250 0.000 2.848 247 T HA 0.378 4.726 4.350 -0.005 0.000 0.285 247 T C -1.432 173.257 174.700 -0.018 0.000 0.995 247 T CA -0.468 61.562 62.100 -0.117 0.000 0.970 247 T CB 1.454 70.283 68.868 -0.065 0.000 0.976 247 T HN 0.539 nan 8.240 nan 0.000 0.441 248 D N 4.538 124.949 120.400 0.018 0.000 2.505 248 D HA 0.291 4.928 4.640 -0.005 0.000 0.249 248 D C 1.333 177.623 176.300 -0.016 0.000 1.082 248 D CA -0.874 53.112 54.000 -0.024 0.000 0.839 248 D CB 1.067 41.873 40.800 0.010 0.000 1.317 248 D HN 0.349 nan 8.370 nan 0.000 0.497 249 I N 2.610 123.136 120.570 -0.074 0.000 2.454 249 I HA -0.196 3.971 4.170 -0.005 0.000 0.254 249 I C 1.888 178.056 176.117 0.086 0.000 1.156 249 I CA 1.005 62.293 61.300 -0.019 0.000 1.433 249 I CB -1.163 36.750 38.000 -0.144 0.000 1.082 249 I HN 0.467 nan 8.210 nan 0.000 0.432 250 T N 1.222 115.783 114.554 0.012 0.000 2.746 250 T HA -0.128 4.220 4.350 -0.005 0.000 0.267 250 T C 1.741 176.472 174.700 0.051 0.000 1.039 250 T CA 1.283 63.398 62.100 0.024 0.000 1.142 250 T CB -0.216 68.626 68.868 -0.043 0.000 0.866 250 T HN 0.279 nan 8.240 nan 0.000 0.444 251 N N 0.513 119.244 118.700 0.052 0.000 2.188 251 N HA -0.052 4.685 4.740 -0.005 0.000 0.184 251 N C 1.505 177.063 175.510 0.080 0.000 1.018 251 N CA 0.815 53.896 53.050 0.052 0.000 0.858 251 N CB -0.573 37.947 38.487 0.056 0.000 0.989 251 N HN 0.522 nan 8.380 nan 0.000 0.426 252 Y N 1.560 121.865 120.300 0.007 0.000 2.114 252 Y HA -0.250 4.297 4.550 -0.005 0.000 0.282 252 Y C 2.235 178.158 175.900 0.038 0.000 1.165 252 Y CA 2.165 60.278 58.100 0.020 0.000 1.148 252 Y CB -0.452 38.021 38.460 0.022 0.000 0.972 252 Y HN 0.082 nan 8.280 nan 0.000 0.504 253 A N 0.277 123.176 122.820 0.132 0.000 1.930 253 A HA -0.151 4.167 4.320 -0.005 0.000 0.217 253 A C 2.011 179.583 177.584 -0.020 0.000 1.175 253 A CA 1.688 53.760 52.037 0.059 0.000 0.627 253 A CB -0.554 18.541 19.000 0.158 0.000 0.815 253 A HN 0.565 nan 8.150 nan 0.000 0.443 254 E N 0.155 120.349 120.200 -0.010 0.000 2.153 254 E HA -0.120 4.227 4.350 -0.005 0.000 0.194 254 E C 2.191 178.767 176.600 -0.040 0.000 0.988 254 E CA 1.223 57.611 56.400 -0.019 0.000 0.811 254 E CB -0.550 29.126 29.700 -0.040 0.000 0.746 254 E HN 0.614 nan 8.360 nan 0.000 0.466 255 A N 1.052 123.817 122.820 -0.091 0.000 1.898 255 A HA -0.064 4.253 4.320 -0.005 0.000 0.214 255 A C 2.241 179.746 177.584 -0.131 0.000 1.183 255 A CA 0.702 52.676 52.037 -0.105 0.000 0.622 255 A CB -0.584 18.339 19.000 -0.128 0.000 0.824 255 A HN 0.219 nan 8.150 nan 0.000 0.444 256 L N 0.873 121.952 121.223 -0.239 0.000 2.051 256 L HA -0.242 4.095 4.340 -0.005 0.000 0.214 256 L C 2.508 179.347 176.870 -0.052 0.000 1.076 256 L CA 2.662 57.391 54.840 -0.185 0.000 0.758 256 L CB -0.345 41.566 42.059 -0.245 0.000 0.890 256 L HN 0.609 nan 8.230 nan 0.000 0.433 257 R N -1.907 118.580 120.500 -0.021 0.000 2.300 257 R HA 0.079 4.416 4.340 -0.005 0.000 0.199 257 R C 1.460 177.776 176.300 0.028 0.000 0.920 257 R CA 0.477 56.593 56.100 0.027 0.000 1.046 257 R CB -0.254 30.084 30.300 0.065 0.000 0.984 257 R HN 0.456 nan 8.270 nan 0.000 0.493 258 Q N -0.030 119.777 119.800 0.012 0.000 2.217 258 Q HA 0.249 4.587 4.340 -0.005 0.000 0.217 258 Q C 0.249 176.251 176.000 0.003 0.000 0.844 258 Q CA -0.270 55.540 55.803 0.011 0.000 0.957 258 Q CB 0.741 29.489 28.738 0.017 0.000 1.127 258 Q HN 0.220 nan 8.270 nan 0.000 0.503 259 M N 0.895 120.501 119.600 0.009 0.000 2.235 259 M HA 0.226 4.703 4.480 -0.005 0.000 0.351 259 M C 0.853 177.194 176.300 0.068 0.000 1.178 259 M CA 1.148 56.466 55.300 0.029 0.000 1.143 259 M CB 0.180 32.798 32.600 0.030 0.000 1.530 259 M HN 0.391 nan 8.290 nan 0.000 0.461 260 G N 4.017 112.861 108.800 0.074 0.000 2.622 260 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.307 260 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.307 260 G C 0.629 175.625 174.900 0.161 0.000 1.226 260 G CA 1.025 46.222 45.100 0.162 0.000 0.997 260 G HN 1.205 nan 8.290 nan 0.000 0.551 261 A N -0.105 122.885 122.820 0.284 0.000 2.168 261 A HA 0.489 4.807 4.320 -0.005 0.000 0.215 261 A C 2.723 180.315 177.584 0.012 0.000 1.152 261 A CA 2.309 54.472 52.037 0.209 0.000 0.716 261 A CB -0.625 18.543 19.000 0.281 0.000 0.794 261 A HN 2.125 nan 8.150 nan 0.000 0.465 262 A N -0.302 122.498 122.820 -0.033 0.000 2.119 262 A HA 0.062 4.379 4.320 -0.005 0.000 0.216 262 A C 1.471 179.044 177.584 -0.018 0.000 1.152 262 A CA 0.213 52.184 52.037 -0.110 0.000 0.708 262 A CB -0.361 18.556 19.000 -0.139 0.000 0.805 262 A HN 0.493 nan 8.150 nan 0.000 0.460 263 R N 1.152 121.641 120.500 -0.018 0.000 2.488 263 R HA -0.063 4.274 4.340 -0.005 0.000 0.317 263 R C -0.415 175.873 176.300 -0.019 0.000 0.941 263 R CA 0.604 56.689 56.100 -0.024 0.000 1.076 263 R CB -0.332 29.932 30.300 -0.060 0.000 0.917 263 R HN 0.482 nan 8.270 nan 0.000 0.407 264 N N 1.792 120.490 118.700 -0.004 0.000 2.713 264 N HA -0.175 4.562 4.740 -0.005 0.000 0.251 264 N C -1.071 174.448 175.510 0.015 0.000 1.117 264 N CA 1.483 54.530 53.050 -0.004 0.000 0.770 264 N CB -0.438 38.037 38.487 -0.019 0.000 1.137 264 N HN 0.684 nan 8.380 nan 0.000 0.566 265 E N 0.191 120.420 120.200 0.050 0.000 2.248 265 E HA 0.515 4.862 4.350 -0.005 0.000 0.272 265 E C 0.242 176.921 176.600 0.132 0.000 1.008 265 E CA -0.627 55.837 56.400 0.106 0.000 0.856 265 E CB 1.930 31.718 29.700 0.147 0.000 1.120 265 E HN -0.077 nan 8.360 nan 0.000 0.397 266 V N 3.238 123.189 119.914 0.061 0.000 2.448 266 V HA 0.258 4.375 4.120 -0.005 0.000 0.295 266 V C -2.291 173.535 176.094 -0.446 0.000 1.025 266 V CA -2.231 59.999 62.300 -0.116 0.000 0.859 266 V CB 1.597 33.370 31.823 -0.083 0.000 0.988 266 V HN 0.470 nan 8.190 nan 0.000 0.431 267 P HA 0.195 nan 4.420 nan 0.000 0.265 267 P C 0.987 177.999 177.300 -0.482 0.000 1.193 267 P CA 1.300 63.594 63.100 -1.344 0.000 0.765 267 P CB 0.586 31.790 31.700 -0.828 0.000 0.823 268 G N 1.343 110.015 108.800 -0.214 0.000 2.179 268 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.260 268 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.260 268 G C 0.129 175.038 174.900 0.015 0.000 0.977 268 G CA -0.287 44.824 45.100 0.017 0.000 0.641 268 G HN 0.524 nan 8.290 nan 0.000 0.533 269 R N -0.155 120.343 120.500 -0.004 0.000 2.778 269 R HA 0.554 4.892 4.340 -0.005 0.000 0.277 269 R C 0.589 176.946 176.300 0.094 0.000 0.977 269 R CA -1.287 54.832 56.100 0.032 0.000 0.950 269 R CB 0.737 31.037 30.300 0.000 0.000 1.165 269 R HN 0.348 nan 8.270 nan 0.000 0.474 270 R N 0.119 120.663 120.500 0.073 0.000 2.537 270 R HA 0.054 4.391 4.340 -0.005 0.000 0.281 270 R C 0.744 177.096 176.300 0.087 0.000 0.988 270 R CA 2.023 58.171 56.100 0.079 0.000 1.077 270 R CB -0.033 30.298 30.300 0.052 0.000 0.932 270 R HN 0.902 nan 8.270 nan 0.000 0.409 271 G N 2.692 111.549 108.800 0.096 0.000 2.254 271 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.225 271 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.225 271 G C -0.416 174.544 174.900 0.100 0.000 1.003 271 G CA 0.099 45.250 45.100 0.085 0.000 0.622 271 G HN 0.656 nan 8.290 nan 0.000 0.507 272 Y N 4.963 125.250 120.300 -0.021 0.000 2.496 272 Y HA 0.494 5.041 4.550 -0.004 0.000 0.334 272 Y C -1.510 174.321 175.900 -0.116 0.000 1.080 272 Y CA -1.776 56.270 58.100 -0.089 0.000 1.355 272 Y CB 0.830 39.235 38.460 -0.092 0.000 1.193 272 Y HN 0.161 nan 8.280 nan 0.000 0.523 273 P HA 0.111 nan 4.420 nan 0.000 0.276 273 P C 0.603 177.593 177.300 -0.517 0.000 1.230 273 P CA 0.122 62.939 63.100 -0.471 0.000 0.776 273 P CB 1.393 32.697 31.700 -0.660 0.000 0.888 274 G N 2.852 111.569 108.800 -0.138 0.000 2.469 274 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.220 274 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.220 274 G C 1.194 176.097 174.900 0.005 0.000 1.136 274 G CA 0.885 46.020 45.100 0.058 0.000 0.759 274 G HN 0.674 nan 8.290 nan 0.000 0.562 275 Y N -0.569 119.704 120.300 -0.044 0.000 2.403 275 Y HA 0.078 4.626 4.550 -0.004 0.000 0.291 275 Y C 2.442 178.287 175.900 -0.092 0.000 1.143 275 Y CA 0.832 58.903 58.100 -0.049 0.000 1.257 275 Y CB -0.340 38.081 38.460 -0.064 0.000 0.984 275 Y HN 0.063 nan 8.280 nan 0.000 0.550 276 M N -0.393 118.804 119.600 -0.671 0.000 2.374 276 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 276 M C 1.225 177.370 176.300 -0.257 0.000 1.067 276 M CA 1.267 56.233 55.300 -0.556 0.000 1.103 276 M CB -1.227 30.715 32.600 -1.097 0.000 1.402 276 M HN 0.508 nan 8.290 nan 0.000 0.444 277 Y N 0.020 120.321 120.300 0.002 0.000 2.457 277 Y HA -0.087 4.460 4.550 -0.005 0.000 0.292 277 Y C 2.415 178.358 175.900 0.072 0.000 1.125 277 Y CA 1.348 59.500 58.100 0.087 0.000 1.254 277 Y CB -0.154 38.359 38.460 0.089 0.000 1.012 277 Y HN 0.382 nan 8.280 nan 0.000 0.555 278 T N -4.711 109.950 114.554 0.178 0.000 3.044 278 T HA 0.057 4.404 4.350 -0.005 0.000 0.260 278 T C 1.069 175.794 174.700 0.041 0.000 1.019 278 T CA 0.400 62.558 62.100 0.097 0.000 0.921 278 T CB -0.069 68.850 68.868 0.085 0.000 1.053 278 T HN 0.179 nan 8.240 nan 0.000 0.533 279 D N 1.835 122.296 120.400 0.102 0.000 2.104 279 D HA -0.063 4.575 4.640 -0.005 0.000 0.194 279 D C 1.892 178.219 176.300 0.045 0.000 0.994 279 D CA 1.105 55.181 54.000 0.126 0.000 0.830 279 D CB -0.383 40.558 40.800 0.234 0.000 0.959 279 D HN 0.354 nan 8.370 nan 0.000 0.452 280 L N -0.002 121.251 121.223 0.050 0.000 2.131 280 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 280 L C 2.515 179.088 176.870 -0.495 0.000 1.092 280 L CA 1.000 55.830 54.840 -0.017 0.000 0.759 280 L CB -0.455 41.725 42.059 0.202 0.000 0.903 280 L HN 0.130 nan 8.230 nan 0.000 0.435 281 A N -0.127 122.274 122.820 -0.699 0.000 2.070 281 A HA -0.192 4.126 4.320 -0.005 0.000 0.220 281 A C 2.356 179.500 177.584 -0.733 0.000 1.159 281 A CA 1.892 53.134 52.037 -1.324 0.000 0.656 281 A CB -0.807 17.778 19.000 -0.691 0.000 0.800 281 A HN 0.533 nan 8.150 nan 0.000 0.453 282 T N -2.224 112.111 114.554 -0.365 0.000 3.035 282 T HA 0.063 4.410 4.350 -0.005 0.000 0.268 282 T C 1.634 176.216 174.700 -0.197 0.000 1.109 282 T CA 1.223 63.203 62.100 -0.201 0.000 1.119 282 T CB -0.357 68.473 68.868 -0.062 0.000 0.900 282 T HN 0.346 nan 8.240 nan 0.000 0.503 283 L N -0.305 120.754 121.223 -0.273 0.000 2.200 283 L HA 0.170 4.508 4.340 -0.005 0.000 0.200 283 L C 2.625 179.360 176.870 -0.224 0.000 1.072 283 L CA 0.904 55.630 54.840 -0.190 0.000 0.787 283 L CB -0.603 41.386 42.059 -0.115 0.000 0.957 283 L HN 0.353 nan 8.230 nan 0.000 0.459 284 Y N -0.620 119.390 120.300 -0.483 0.000 2.516 284 Y HA -0.012 4.536 4.550 -0.004 0.000 0.291 284 Y C 2.243 177.960 175.900 -0.303 0.000 1.131 284 Y CA 0.275 58.018 58.100 -0.596 0.000 1.281 284 Y CB -0.840 36.958 38.460 -1.103 0.000 1.013 284 Y HN 0.131 nan 8.280 nan 0.000 0.554 285 E N 2.187 122.274 120.200 -0.189 0.000 2.268 285 E HA -0.127 4.220 4.350 -0.005 0.000 0.195 285 E C 0.291 176.754 176.600 -0.229 0.000 0.995 285 E CA 0.371 56.682 56.400 -0.148 0.000 0.836 285 E CB -0.028 29.573 29.700 -0.166 0.000 0.763 285 E HN 0.565 nan 8.360 nan 0.000 0.491 286 R N 0.496 120.899 120.500 -0.163 0.000 3.701 286 R HA 0.390 4.727 4.340 -0.005 0.000 0.210 286 R C -0.498 175.734 176.300 -0.114 0.000 1.598 286 R CA 0.030 56.061 56.100 -0.115 0.000 1.427 286 R CB 0.619 30.960 30.300 0.068 0.000 1.339 286 R HN -0.001 nan 8.270 nan 0.000 0.720 287 A N 0.241 122.793 122.820 -0.447 0.000 2.605 287 A HA 0.827 5.144 4.320 -0.005 0.000 0.294 287 A C -0.583 176.776 177.584 -0.375 0.000 1.062 287 A CA -0.275 51.640 52.037 -0.203 0.000 0.682 287 A CB 1.923 20.900 19.000 -0.040 0.000 1.278 287 A HN 0.559 nan 8.150 nan 0.000 0.410 288 G N -0.175 108.624 108.800 -0.002 0.000 2.369 288 G HA2 0.485 4.442 3.960 -0.005 0.000 0.307 288 G HA3 0.485 4.442 3.960 -0.005 0.000 0.307 288 G C -1.015 174.039 174.900 0.256 0.000 1.327 288 G CA -0.629 44.514 45.100 0.071 0.000 0.963 288 G HN 1.121 nan 8.290 nan 0.000 0.590 289 I N 0.986 121.676 120.570 0.199 0.000 2.710 289 I HA 0.286 4.454 4.170 -0.005 0.000 0.286 289 I C 1.516 177.776 176.117 0.237 0.000 1.181 289 I CA -0.127 61.295 61.300 0.204 0.000 1.430 289 I CB 0.350 38.439 38.000 0.149 0.000 1.367 289 I HN 0.812 nan 8.210 nan 0.000 0.577 290 V N 3.966 123.983 119.914 0.171 0.000 2.837 290 V HA 0.443 4.561 4.120 -0.005 0.000 0.310 290 V C 0.432 176.586 176.094 0.101 0.000 1.059 290 V CA -1.300 61.048 62.300 0.080 0.000 1.004 290 V CB 0.917 32.752 31.823 0.019 0.000 1.045 290 V HN 0.662 nan 8.190 nan 0.000 0.465 291 K N 1.780 122.224 120.400 0.073 0.000 2.524 291 K HA 0.375 4.693 4.320 -0.005 0.000 0.279 291 K C 1.258 177.960 176.600 0.169 0.000 0.993 291 K CA 1.172 57.536 56.287 0.129 0.000 1.030 291 K CB 0.160 32.746 32.500 0.143 0.000 0.891 291 K HN 1.437 nan 8.250 nan 0.000 0.488 292 G N 1.791 110.652 108.800 0.102 0.000 2.284 292 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.230 292 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.230 292 G C 0.552 175.485 174.900 0.054 0.000 1.021 292 G CA 0.088 45.225 45.100 0.061 0.000 0.619 292 G HN 1.249 nan 8.290 nan 0.000 0.510 293 A N -0.798 122.067 122.820 0.074 0.000 2.799 293 A HA -0.254 4.063 4.320 -0.005 0.000 0.287 293 A C 1.572 179.196 177.584 0.067 0.000 1.484 293 A CA 2.640 54.727 52.037 0.084 0.000 0.813 293 A CB -1.712 17.339 19.000 0.085 0.000 1.009 293 A HN 0.847 nan 8.150 nan 0.000 0.545 294 K N -1.143 119.268 120.400 0.017 0.000 2.242 294 K HA 0.189 4.506 4.320 -0.005 0.000 0.200 294 K C 1.252 177.734 176.600 -0.197 0.000 1.050 294 K CA 1.007 57.265 56.287 -0.049 0.000 0.981 294 K CB 0.296 32.756 32.500 -0.066 0.000 0.795 294 K HN 0.727 nan 8.250 nan 0.000 0.477 295 G N 0.369 109.095 108.800 -0.123 0.000 3.042 295 G HA2 0.500 4.457 3.960 -0.005 0.000 0.278 295 G HA3 0.500 4.457 3.960 -0.005 0.000 0.278 295 G C -1.065 173.886 174.900 0.086 0.000 1.371 295 G CA -0.432 44.553 45.100 -0.191 0.000 1.009 295 G HN 0.126 nan 8.290 nan 0.000 0.523 296 S N -2.357 113.452 115.700 0.183 0.000 2.578 296 S HA 0.584 5.052 4.470 -0.005 0.000 0.272 296 S C -1.699 173.036 174.600 0.225 0.000 1.145 296 S CA -0.686 57.673 58.200 0.265 0.000 0.835 296 S CB 1.605 65.022 63.200 0.360 0.000 1.104 296 S HN 0.962 nan 8.310 nan 0.000 0.458 297 V N 1.820 121.880 119.914 0.243 0.000 2.409 297 V HA 0.684 4.801 4.120 -0.005 0.000 0.291 297 V C -0.332 175.868 176.094 0.176 0.000 1.020 297 V CA -0.245 62.181 62.300 0.210 0.000 0.848 297 V CB 1.575 33.567 31.823 0.281 0.000 0.990 297 V HN 1.044 nan 8.190 nan 0.000 0.430 298 T N 5.120 119.758 114.554 0.139 0.000 2.829 298 T HA 0.522 4.869 4.350 -0.005 0.000 0.280 298 T C -0.594 174.167 174.700 0.101 0.000 0.999 298 T CA -0.557 61.613 62.100 0.116 0.000 0.983 298 T CB 1.585 70.526 68.868 0.120 0.000 0.968 298 T HN 0.651 nan 8.240 nan 0.000 0.446 299 Q N 1.882 121.740 119.800 0.097 0.000 2.312 299 Q HA 0.560 4.898 4.340 -0.005 0.000 0.263 299 Q C -0.806 175.235 176.000 0.067 0.000 0.995 299 Q CA -0.644 55.212 55.803 0.089 0.000 0.853 299 Q CB 2.316 31.137 28.738 0.138 0.000 1.300 299 Q HN 0.589 nan 8.270 nan 0.000 0.448 300 I N 4.494 125.084 120.570 0.032 0.000 2.460 300 I HA 0.275 4.443 4.170 -0.005 0.000 0.277 300 I C -2.273 173.803 176.117 -0.067 0.000 1.057 300 I CA -2.033 59.269 61.300 0.004 0.000 1.179 300 I CB 1.173 39.188 38.000 0.026 0.000 1.329 300 I HN 0.240 nan 8.210 nan 0.000 0.478 301 P HA 0.297 nan 4.420 nan 0.000 0.284 301 P C -0.568 176.598 177.300 -0.223 0.000 1.253 301 P CA -0.356 62.575 63.100 -0.281 0.000 0.800 301 P CB 1.611 32.910 31.700 -0.668 0.000 0.961 302 I N 3.659 124.109 120.570 -0.200 0.000 2.342 302 I HA 0.213 4.380 4.170 -0.005 0.000 0.291 302 I C 0.387 176.365 176.117 -0.232 0.000 1.010 302 I CA -0.061 61.135 61.300 -0.173 0.000 1.308 302 I CB 0.348 38.282 38.000 -0.110 0.000 1.400 302 I HN 0.133 nan 8.210 nan 0.000 0.488 303 L N 6.284 127.355 121.223 -0.253 0.000 2.345 303 L HA 0.456 4.793 4.340 -0.005 0.000 0.274 303 L C -0.053 176.561 176.870 -0.427 0.000 0.999 303 L CA -0.603 54.070 54.840 -0.278 0.000 0.849 303 L CB 1.206 43.145 42.059 -0.200 0.000 1.220 303 L HN 0.631 nan 8.230 nan 0.000 0.422 304 S N 2.629 118.096 115.700 -0.387 0.000 2.525 304 S HA 0.505 4.973 4.470 -0.005 0.000 0.278 304 S C -0.199 174.193 174.600 -0.347 0.000 1.234 304 S CA -0.810 57.135 58.200 -0.424 0.000 1.058 304 S CB 1.601 64.592 63.200 -0.349 0.000 0.983 304 S HN 0.577 nan 8.310 nan 0.000 0.495 305 M N 4.806 124.168 119.600 -0.396 0.000 2.303 305 M HA 0.245 4.722 4.480 -0.005 0.000 0.350 305 M C -2.271 173.949 176.300 -0.134 0.000 1.518 305 M CA -1.489 53.644 55.300 -0.279 0.000 1.070 305 M CB -0.006 32.467 32.600 -0.213 0.000 1.910 305 M HN 0.496 nan 8.290 nan 0.000 0.458 306 P HA 0.219 nan 4.420 nan 0.000 0.276 306 P C 0.150 177.444 177.300 -0.010 0.000 1.235 306 P CA -0.150 62.929 63.100 -0.035 0.000 0.772 306 P CB 0.793 32.489 31.700 -0.006 0.000 0.871 307 G N 1.904 110.701 108.800 -0.004 0.000 3.189 307 G HA2 0.011 3.969 3.960 -0.005 0.000 0.225 307 G HA3 0.011 3.969 3.960 -0.005 0.000 0.225 307 G C 0.087 175.004 174.900 0.029 0.000 1.159 307 G CA -0.194 44.913 45.100 0.012 0.000 0.763 307 G HN 0.583 nan 8.290 nan 0.000 0.549 308 D N -0.660 119.765 120.400 0.042 0.000 2.895 308 D HA 0.118 4.755 4.640 -0.005 0.000 0.350 308 D C 0.188 176.546 176.300 0.097 0.000 1.389 308 D CA -0.528 53.522 54.000 0.084 0.000 0.812 308 D CB 0.207 41.082 40.800 0.126 0.000 1.164 308 D HN -0.115 nan 8.370 nan 0.000 0.455 309 D N 0.615 121.051 120.400 0.060 0.000 2.182 309 D HA -0.112 4.525 4.640 -0.005 0.000 0.201 309 D C 1.941 178.263 176.300 0.036 0.000 0.986 309 D CA 0.807 54.837 54.000 0.050 0.000 0.847 309 D CB 0.335 41.157 40.800 0.037 0.000 0.942 309 D HN 0.406 nan 8.370 nan 0.000 0.467 310 I N 0.542 121.130 120.570 0.030 0.000 2.286 310 I HA -0.204 3.963 4.170 -0.005 0.000 0.245 310 I C 2.355 178.459 176.117 -0.022 0.000 1.104 310 I CA 1.517 62.820 61.300 0.006 0.000 1.397 310 I CB -0.184 37.821 38.000 0.008 0.000 1.072 310 I HN 0.095 nan 8.210 nan 0.000 0.417 311 T N -3.602 110.944 114.554 -0.013 0.000 3.051 311 T HA 0.044 4.391 4.350 -0.005 0.000 0.255 311 T C 0.856 175.334 174.700 -0.370 0.000 1.085 311 T CA 0.469 62.480 62.100 -0.148 0.000 1.109 311 T CB -0.007 68.803 68.868 -0.095 0.000 0.921 311 T HN 0.259 nan 8.240 nan 0.000 0.488 312 H N 2.259 121.328 119.070 -0.001 0.000 2.379 312 H HA 0.327 4.880 4.556 -0.005 0.000 0.229 312 H C -2.901 172.429 175.328 0.002 0.000 1.423 312 H CA -1.912 54.136 56.048 0.001 0.000 1.375 312 H CB 0.759 30.524 29.762 0.004 0.000 1.592 312 H HN 0.323 nan 8.280 nan 0.000 0.507 313 P HA 0.043 nan 4.420 nan 0.000 0.267 313 P C 0.474 177.806 177.300 0.053 0.000 1.205 313 P CA 0.283 63.400 63.100 0.028 0.000 0.765 313 P CB 0.861 32.541 31.700 -0.033 0.000 0.828 314 I N 0.976 121.584 120.570 0.064 0.000 2.910 314 I HA 0.689 4.856 4.170 -0.005 0.000 0.310 314 I C -2.503 173.672 176.117 0.096 0.000 1.043 314 I CA -3.485 57.866 61.300 0.085 0.000 1.053 314 I CB 0.840 38.893 38.000 0.089 0.000 1.242 314 I HN 0.030 nan 8.210 nan 0.000 0.452 315 P HA -0.003 nan 4.420 nan 0.000 0.266 315 P C -0.857 176.539 177.300 0.160 0.000 1.193 315 P CA 0.097 63.289 63.100 0.154 0.000 0.770 315 P CB 0.233 32.038 31.700 0.174 0.000 0.836 316 D N 1.808 122.311 120.400 0.172 0.000 2.487 316 D HA -0.037 4.600 4.640 -0.005 0.000 0.243 316 D C 0.771 177.186 176.300 0.192 0.000 1.154 316 D CA 0.413 54.511 54.000 0.163 0.000 0.876 316 D CB 0.478 41.376 40.800 0.162 0.000 1.161 316 D HN 0.267 nan 8.370 nan 0.000 0.478 317 L N 2.885 124.214 121.223 0.177 0.000 2.592 317 L HA -0.037 4.300 4.340 -0.005 0.000 0.227 317 L C 2.266 179.260 176.870 0.206 0.000 1.127 317 L CA 0.189 55.157 54.840 0.213 0.000 0.884 317 L CB -0.235 41.921 42.059 0.162 0.000 1.065 317 L HN 0.389 nan 8.230 nan 0.000 0.457 318 S N -0.104 115.690 115.700 0.158 0.000 2.447 318 S HA -0.111 4.356 4.470 -0.005 0.000 0.233 318 S C 2.063 176.683 174.600 0.034 0.000 1.006 318 S CA 0.918 59.183 58.200 0.108 0.000 0.957 318 S CB -0.640 62.611 63.200 0.085 0.000 0.773 318 S HN 0.427 nan 8.310 nan 0.000 0.507 319 G N -0.238 108.579 108.800 0.029 0.000 2.462 319 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.220 319 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.220 319 G C 1.087 175.551 174.900 -0.727 0.000 1.121 319 G CA 0.635 45.598 45.100 -0.228 0.000 0.758 319 G HN 0.653 nan 8.290 nan 0.000 0.559 320 Y N 0.066 120.144 120.300 -0.370 0.000 2.529 320 Y HA 0.297 4.844 4.550 -0.005 0.000 0.290 320 Y C 1.900 177.681 175.900 -0.198 0.000 1.177 320 Y CA -0.019 57.898 58.100 -0.306 0.000 1.305 320 Y CB 0.305 38.759 38.460 -0.009 0.000 1.047 320 Y HN 0.138 nan 8.280 nan 0.000 0.522 321 I N -0.527 120.035 120.570 -0.013 0.000 3.941 321 I HA -0.063 4.104 4.170 -0.005 0.000 0.335 321 I C 1.999 178.093 176.117 -0.038 0.000 1.402 321 I CA 0.461 61.769 61.300 0.014 0.000 1.112 321 I CB -0.171 37.849 38.000 0.033 0.000 1.043 321 I HN 0.177 nan 8.210 nan 0.000 0.395 322 T N -1.284 113.214 114.554 -0.093 0.000 2.720 322 T HA -0.176 4.171 4.350 -0.005 0.000 0.268 322 T C 1.305 175.976 174.700 -0.048 0.000 1.037 322 T CA 1.336 63.384 62.100 -0.087 0.000 1.144 322 T CB -0.241 68.547 68.868 -0.132 0.000 0.864 322 T HN 0.429 nan 8.240 nan 0.000 0.444 323 E N 1.067 121.250 120.200 -0.029 0.000 2.444 323 E HA 0.481 4.828 4.350 -0.005 0.000 0.191 323 E C 0.938 177.538 176.600 0.000 0.000 1.041 323 E CA -0.128 56.266 56.400 -0.011 0.000 0.883 323 E CB 0.413 30.113 29.700 0.000 0.000 1.024 323 E HN 0.747 nan 8.360 nan 0.000 0.470 324 G N 1.730 110.527 108.800 -0.004 0.000 2.331 324 G HA2 -0.034 3.924 3.960 -0.005 0.000 0.479 324 G HA3 -0.034 3.924 3.960 -0.005 0.000 0.479 324 G C -1.719 173.185 174.900 0.007 0.000 1.262 324 G CA -0.719 44.380 45.100 -0.001 0.000 1.029 324 G HN 0.069 nan 8.290 nan 0.000 0.487 325 Q N -0.946 118.860 119.800 0.010 0.000 2.527 325 Q HA 0.578 4.915 4.340 -0.005 0.000 0.280 325 Q C -1.743 174.286 176.000 0.049 0.000 0.977 325 Q CA -0.939 54.880 55.803 0.027 0.000 0.837 325 Q CB 1.550 30.274 28.738 -0.023 0.000 1.454 325 Q HN 0.947 nan 8.270 nan 0.000 0.387 326 I N 2.094 122.713 120.570 0.082 0.000 2.330 326 I HA 0.337 4.504 4.170 -0.005 0.000 0.289 326 I C -0.193 176.001 176.117 0.127 0.000 1.001 326 I CA -0.912 60.445 61.300 0.095 0.000 1.193 326 I CB 1.407 39.458 38.000 0.085 0.000 1.345 326 I HN 0.435 nan 8.210 nan 0.000 0.461 327 V N 7.528 127.514 119.914 0.120 0.000 2.364 327 V HA 0.275 4.393 4.120 -0.005 0.000 0.272 327 V C 0.322 176.504 176.094 0.148 0.000 1.036 327 V CA -0.691 61.703 62.300 0.157 0.000 0.880 327 V CB 1.798 33.679 31.823 0.098 0.000 0.991 327 V HN 0.392 nan 8.190 nan 0.000 0.460 328 V N 4.845 124.858 119.914 0.164 0.000 2.406 328 V HA 0.637 4.754 4.120 -0.005 0.000 0.272 328 V C 0.573 176.744 176.094 0.128 0.000 1.043 328 V CA -0.264 62.109 62.300 0.122 0.000 0.915 328 V CB 1.223 33.114 31.823 0.114 0.000 0.988 328 V HN 0.956 nan 8.190 nan 0.000 0.466 329 A N 4.696 127.586 122.820 0.116 0.000 2.287 329 A HA 0.536 4.854 4.320 -0.005 0.000 0.317 329 A C 1.047 178.708 177.584 0.128 0.000 1.220 329 A CA -0.658 51.451 52.037 0.120 0.000 0.835 329 A CB 0.708 19.781 19.000 0.121 0.000 1.180 329 A HN 0.864 nan 8.150 nan 0.000 0.500 330 R N 1.447 122.019 120.500 0.121 0.000 2.127 330 R HA -0.176 4.161 4.340 -0.005 0.000 0.238 330 R C 1.782 178.173 176.300 0.151 0.000 1.134 330 R CA 2.012 58.200 56.100 0.146 0.000 0.975 330 R CB 0.003 30.372 30.300 0.116 0.000 0.865 330 R HN 0.956 nan 8.270 nan 0.000 0.447 331 E N 0.475 120.744 120.200 0.115 0.000 2.070 331 E HA -0.238 4.109 4.350 -0.005 0.000 0.197 331 E C 1.855 178.517 176.600 0.104 0.000 1.004 331 E CA 1.533 57.990 56.400 0.095 0.000 0.805 331 E CB -0.102 29.646 29.700 0.080 0.000 0.744 331 E HN 0.414 nan 8.360 nan 0.000 0.451 332 L N -0.310 120.987 121.223 0.123 0.000 2.109 332 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 332 L C 2.717 179.664 176.870 0.129 0.000 1.086 332 L CA 1.214 56.123 54.840 0.116 0.000 0.760 332 L CB -0.593 41.536 42.059 0.116 0.000 0.910 332 L HN 0.280 nan 8.230 nan 0.000 0.437 333 H N 0.832 119.939 119.070 0.062 0.000 2.352 333 H HA -0.139 4.414 4.556 -0.005 0.000 0.299 333 H C 2.361 177.721 175.328 0.054 0.000 1.097 333 H CA 1.780 57.868 56.048 0.066 0.000 1.311 333 H CB 0.108 29.914 29.762 0.072 0.000 1.377 333 H HN 0.070 nan 8.280 nan 0.000 0.504 334 R N 0.062 120.579 120.500 0.029 0.000 2.189 334 R HA -0.022 4.316 4.340 -0.005 0.000 0.223 334 R C 1.895 178.171 176.300 -0.040 0.000 1.092 334 R CA 0.998 57.076 56.100 -0.038 0.000 0.989 334 R CB 0.064 30.382 30.300 0.030 0.000 0.876 334 R HN 0.284 nan 8.270 nan 0.000 0.457 335 K N -0.284 120.112 120.400 -0.007 0.000 2.525 335 K HA 0.017 4.334 4.320 -0.005 0.000 0.192 335 K C 0.686 177.272 176.600 -0.022 0.000 1.029 335 K CA 0.581 56.867 56.287 -0.003 0.000 1.029 335 K CB 0.446 32.961 32.500 0.025 0.000 0.814 335 K HN 0.371 nan 8.250 nan 0.000 0.503 336 G N 1.648 110.412 108.800 -0.060 0.000 2.137 336 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.237 336 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.237 336 G C 0.007 174.905 174.900 -0.004 0.000 1.002 336 G CA -0.194 44.869 45.100 -0.062 0.000 0.702 336 G HN 0.231 nan 8.290 nan 0.000 0.515 337 I N 0.099 120.685 120.570 0.027 0.000 2.353 337 I HA 0.575 4.742 4.170 -0.005 0.000 0.293 337 I C -0.024 176.173 176.117 0.133 0.000 0.992 337 I CA -1.192 60.142 61.300 0.057 0.000 1.268 337 I CB 1.320 39.337 38.000 0.028 0.000 1.387 337 I HN 0.168 nan 8.210 nan 0.000 0.478 338 Y N 8.629 128.939 120.300 0.016 0.000 2.425 338 Y HA 0.539 5.086 4.550 -0.004 0.000 0.344 338 Y C -2.706 173.188 175.900 -0.011 0.000 0.969 338 Y CA -2.620 55.499 58.100 0.032 0.000 1.052 338 Y CB 2.235 40.717 38.460 0.037 0.000 1.215 338 Y HN 0.329 nan 8.280 nan 0.000 0.451 339 P HA 0.194 nan 4.420 nan 0.000 0.276 339 P C -2.651 174.448 177.300 -0.334 0.000 1.235 339 P CA -1.585 60.886 63.100 -1.047 0.000 0.772 339 P CB 0.549 31.731 31.700 -0.863 0.000 0.871 340 P HA 0.189 nan 4.420 nan 0.000 0.226 340 P C -0.432 176.884 177.300 0.027 0.000 1.783 340 P CA 0.238 63.348 63.100 0.017 0.000 0.980 340 P CB -0.277 31.502 31.700 0.132 0.000 1.967 341 I N 1.755 122.324 120.570 -0.001 0.000 2.315 341 I HA 0.202 4.369 4.170 -0.005 0.000 0.291 341 I C 0.776 176.963 176.117 0.117 0.000 1.006 341 I CA -0.640 60.691 61.300 0.050 0.000 1.265 341 I CB 0.789 38.801 38.000 0.020 0.000 1.387 341 I HN -0.015 nan 8.210 nan 0.000 0.475 342 N N 6.203 124.992 118.700 0.149 0.000 2.420 342 N HA 0.082 4.819 4.740 -0.005 0.000 0.249 342 N C 0.809 176.449 175.510 0.217 0.000 1.033 342 N CA -0.367 52.809 53.050 0.209 0.000 0.944 342 N CB 1.550 40.136 38.487 0.165 0.000 1.113 342 N HN 0.499 nan 8.380 nan 0.000 0.502 343 V N 2.996 123.088 119.914 0.297 0.000 2.759 343 V HA -0.117 4.000 4.120 -0.005 0.000 0.256 343 V C 1.900 178.137 176.094 0.239 0.000 1.080 343 V CA 1.165 63.634 62.300 0.283 0.000 1.101 343 V CB -0.723 31.317 31.823 0.361 0.000 0.698 343 V HN 0.530 nan 8.190 nan 0.000 0.477 344 L N 0.763 122.058 121.223 0.119 0.000 2.027 344 L HA -0.000 4.337 4.340 -0.005 0.000 0.206 344 L C 0.533 177.489 176.870 0.144 0.000 1.074 344 L CA 1.867 56.689 54.840 -0.030 0.000 0.745 344 L CB -1.914 40.008 42.059 -0.229 0.000 0.898 344 L HN 0.389 nan 8.230 nan 0.000 0.433 345 P HA 0.028 nan 4.420 nan 0.000 0.245 345 P C 0.419 177.753 177.300 0.057 0.000 1.206 345 P CA 0.415 63.549 63.100 0.056 0.000 0.781 345 P CB 0.250 31.955 31.700 0.008 0.000 0.994 346 S N 0.554 116.322 115.700 0.112 0.000 2.603 346 S HA 0.415 4.882 4.470 -0.005 0.000 0.268 346 S C -0.078 174.585 174.600 0.105 0.000 1.317 346 S CA -0.041 58.219 58.200 0.101 0.000 1.012 346 S CB 0.308 63.590 63.200 0.136 0.000 0.926 346 S HN 0.075 nan 8.310 nan 0.000 0.539 347 L N 1.574 122.834 121.223 0.062 0.000 2.565 347 L HA 0.495 4.832 4.340 -0.005 0.000 0.261 347 L C -0.726 176.164 176.870 0.034 0.000 0.932 347 L CA -0.095 54.765 54.840 0.033 0.000 0.878 347 L CB 2.088 44.148 42.059 0.001 0.000 1.333 347 L HN 0.567 nan 8.230 nan 0.000 0.409 348 S N 3.940 119.659 115.700 0.032 0.000 2.422 348 S HA 0.435 4.902 4.470 -0.005 0.000 0.298 348 S C 1.100 175.698 174.600 -0.003 0.000 1.118 348 S CA -0.540 57.673 58.200 0.020 0.000 1.083 348 S CB 0.577 63.800 63.200 0.039 0.000 0.971 348 S HN 0.750 nan 8.310 nan 0.000 0.478 349 R N 3.657 124.153 120.500 -0.006 0.000 2.152 349 R HA 0.013 4.350 4.340 -0.005 0.000 0.232 349 R C 0.921 177.212 176.300 -0.015 0.000 1.117 349 R CA 1.099 57.189 56.100 -0.017 0.000 0.981 349 R CB -0.239 30.051 30.300 -0.017 0.000 0.870 349 R HN 0.648 nan 8.270 nan 0.000 0.451 350 L N -0.016 121.204 121.223 -0.004 0.000 2.728 350 L HA 0.218 4.555 4.340 -0.005 0.000 0.238 350 L C 2.192 179.059 176.870 -0.004 0.000 1.143 350 L CA -0.237 54.603 54.840 -0.001 0.000 0.937 350 L CB -0.182 41.885 42.059 0.012 0.000 1.225 350 L HN 0.076 nan 8.230 nan 0.000 0.507 351 M N 0.989 120.581 119.600 -0.013 0.000 2.108 351 M HA -0.273 4.205 4.480 -0.005 0.000 0.257 351 M C 1.612 177.867 176.300 -0.074 0.000 1.071 351 M CA 2.060 57.339 55.300 -0.034 0.000 1.093 351 M CB -0.097 32.474 32.600 -0.049 0.000 1.345 351 M HN 0.303 nan 8.290 nan 0.000 0.403 352 N N 0.207 118.864 118.700 -0.071 0.000 2.443 352 N HA -0.067 4.670 4.740 -0.005 0.000 0.184 352 N C 1.388 176.866 175.510 -0.054 0.000 1.037 352 N CA 1.459 54.462 53.050 -0.080 0.000 0.896 352 N CB -0.309 38.142 38.487 -0.061 0.000 0.959 352 N HN 0.425 nan 8.380 nan 0.000 0.442 353 S N -0.941 114.742 115.700 -0.028 0.000 2.562 353 S HA 0.112 4.580 4.470 -0.005 0.000 0.221 353 S C 1.598 176.202 174.600 0.007 0.000 0.975 353 S CA 0.475 58.672 58.200 -0.005 0.000 0.918 353 S CB 0.308 63.513 63.200 0.009 0.000 0.772 353 S HN 0.481 nan 8.310 nan 0.000 0.531 354 G N 1.255 110.053 108.800 -0.002 0.000 3.377 354 G HA2 0.477 4.434 3.960 -0.005 0.000 0.257 354 G HA3 0.477 4.434 3.960 -0.005 0.000 0.257 354 G C 0.188 175.065 174.900 -0.040 0.000 1.038 354 G CA -0.386 44.739 45.100 0.042 0.000 0.809 354 G HN 0.507 nan 8.290 nan 0.000 0.526 355 I N -3.725 116.768 120.570 -0.128 0.000 3.145 355 I HA 0.929 5.096 4.170 -0.005 0.000 0.313 355 I C 0.416 176.454 176.117 -0.131 0.000 1.122 355 I CA -0.707 60.455 61.300 -0.229 0.000 0.987 355 I CB 2.218 39.890 38.000 -0.547 0.000 1.236 355 I HN 0.361 nan 8.210 nan 0.000 0.453 356 G N 1.566 110.308 108.800 -0.098 0.000 2.549 356 G HA2 0.315 4.272 3.960 -0.005 0.000 0.404 356 G HA3 0.315 4.272 3.960 -0.005 0.000 0.404 356 G C -0.367 174.521 174.900 -0.020 0.000 1.292 356 G CA -0.391 44.681 45.100 -0.047 0.000 0.935 356 G HN 1.619 nan 8.290 nan 0.000 0.512 357 A N -0.422 122.405 122.820 0.011 0.000 2.540 357 A HA 0.609 4.926 4.320 -0.005 0.000 0.239 357 A C 2.108 179.707 177.584 0.025 0.000 1.061 357 A CA 2.431 54.486 52.037 0.030 0.000 0.758 357 A CB -0.326 18.709 19.000 0.058 0.000 0.991 357 A HN 2.958 nan 8.150 nan 0.000 0.502 358 G N 1.732 110.548 108.800 0.028 0.000 2.179 358 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.260 358 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.260 358 G C 0.739 175.658 174.900 0.032 0.000 0.977 358 G CA 1.091 46.210 45.100 0.032 0.000 0.641 358 G HN 0.840 nan 8.290 nan 0.000 0.533 359 K N -1.615 118.792 120.400 0.010 0.000 2.625 359 K HA 0.227 4.544 4.320 -0.005 0.000 0.202 359 K C 2.237 178.798 176.600 -0.065 0.000 1.412 359 K CA 1.084 57.376 56.287 0.008 0.000 0.989 359 K CB 0.148 32.644 32.500 -0.006 0.000 1.682 359 K HN 0.411 nan 8.250 nan 0.000 0.496 360 T N -1.162 113.310 114.554 -0.135 0.000 3.257 360 T HA 0.352 4.699 4.350 -0.005 0.000 0.176 360 T C 0.119 174.757 174.700 -0.104 0.000 0.892 360 T CA -0.400 61.571 62.100 -0.214 0.000 1.147 360 T CB 0.422 69.121 68.868 -0.280 0.000 1.840 360 T HN -0.001 nan 8.240 nan 0.000 0.375 361 R N 0.583 121.033 120.500 -0.082 0.000 2.663 361 R HA 0.284 4.621 4.340 -0.005 0.000 0.267 361 R C 0.893 177.133 176.300 -0.101 0.000 1.038 361 R CA -0.177 55.873 56.100 -0.083 0.000 0.886 361 R CB 1.636 31.852 30.300 -0.139 0.000 1.249 361 R HN 0.674 nan 8.270 nan 0.000 0.463 362 E N 1.194 121.345 120.200 -0.082 0.000 2.160 362 E HA -0.239 4.108 4.350 -0.005 0.000 0.195 362 E C 0.212 176.585 176.600 -0.380 0.000 0.991 362 E CA 1.830 58.180 56.400 -0.083 0.000 0.810 362 E CB -0.014 29.755 29.700 0.115 0.000 0.742 362 E HN 0.650 nan 8.360 nan 0.000 0.466 363 D N 0.018 120.042 120.400 -0.628 0.000 2.340 363 D HA -0.135 4.503 4.640 -0.005 0.000 0.220 363 D C 1.615 177.701 176.300 -0.357 0.000 1.039 363 D CA 0.259 53.752 54.000 -0.845 0.000 0.866 363 D CB -0.622 39.675 40.800 -0.838 0.000 0.913 363 D HN 0.488 nan 8.370 nan 0.000 0.523 364 H N 1.162 120.034 119.070 -0.330 0.000 2.289 364 H HA -0.148 4.405 4.556 -0.005 0.000 0.296 364 H C 2.130 177.352 175.328 -0.177 0.000 1.091 364 H CA 1.825 57.737 56.048 -0.227 0.000 1.274 364 H CB 0.339 29.977 29.762 -0.207 0.000 1.364 364 H HN 0.013 nan 8.280 nan 0.000 0.490 365 K N 0.132 120.514 120.400 -0.029 0.000 2.057 365 K HA -0.138 4.179 4.320 -0.005 0.000 0.207 365 K C 2.334 178.915 176.600 -0.032 0.000 1.049 365 K CA 1.016 57.264 56.287 -0.065 0.000 0.931 365 K CB -0.195 32.262 32.500 -0.071 0.000 0.714 365 K HN 0.348 nan 8.250 nan 0.000 0.440 366 A N 0.667 123.470 122.820 -0.029 0.000 1.877 366 A HA -0.119 4.199 4.320 -0.005 0.000 0.216 366 A C 2.247 179.775 177.584 -0.093 0.000 1.186 366 A CA 1.702 53.740 52.037 0.002 0.000 0.620 366 A CB -0.678 18.400 19.000 0.131 0.000 0.822 366 A HN 0.177 nan 8.150 nan 0.000 0.443 367 V N -0.387 119.413 119.914 -0.190 0.000 2.295 367 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 367 V C 2.832 178.815 176.094 -0.186 0.000 1.049 367 V CA 2.318 64.412 62.300 -0.345 0.000 1.024 367 V CB -0.844 30.679 31.823 -0.499 0.000 0.648 367 V HN 0.686 nan 8.190 nan 0.000 0.447 368 S N -0.128 115.542 115.700 -0.051 0.000 2.353 368 S HA -0.271 4.196 4.470 -0.005 0.000 0.222 368 S C 1.801 176.406 174.600 0.008 0.000 1.035 368 S CA 2.090 60.304 58.200 0.022 0.000 1.025 368 S CB -0.521 62.740 63.200 0.101 0.000 0.902 368 S HN 0.649 nan 8.310 nan 0.000 0.440 369 D N 0.543 120.931 120.400 -0.021 0.000 2.123 369 D HA -0.117 4.521 4.640 -0.005 0.000 0.196 369 D C 2.126 178.432 176.300 0.010 0.000 0.992 369 D CA 1.412 55.402 54.000 -0.016 0.000 0.833 369 D CB -0.562 40.221 40.800 -0.028 0.000 0.954 369 D HN 0.469 nan 8.370 nan 0.000 0.455 370 Q N -0.239 119.535 119.800 -0.045 0.000 2.083 370 Q HA 0.020 4.357 4.340 -0.005 0.000 0.198 370 Q C 2.152 178.102 176.000 -0.084 0.000 0.969 370 Q CA 1.017 56.777 55.803 -0.072 0.000 0.838 370 Q CB -0.109 28.544 28.738 -0.142 0.000 0.900 370 Q HN 0.261 nan 8.270 nan 0.000 0.436 371 M N -1.262 118.290 119.600 -0.080 0.000 2.117 371 M HA -0.186 4.292 4.480 -0.005 0.000 0.262 371 M C 1.837 178.096 176.300 -0.068 0.000 1.065 371 M CA 1.700 56.982 55.300 -0.030 0.000 1.114 371 M CB -0.500 32.041 32.600 -0.098 0.000 1.361 371 M HN 0.297 nan 8.290 nan 0.000 0.408 372 Y N 0.913 121.133 120.300 -0.133 0.000 2.128 372 Y HA -0.291 4.256 4.550 -0.005 0.000 0.284 372 Y C 2.471 178.349 175.900 -0.037 0.000 1.154 372 Y CA 1.984 60.032 58.100 -0.086 0.000 1.149 372 Y CB -0.245 38.190 38.460 -0.041 0.000 0.976 372 Y HN 0.193 nan 8.280 nan 0.000 0.505 373 A N -0.127 122.811 122.820 0.198 0.000 1.902 373 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 373 A C 2.418 180.044 177.584 0.069 0.000 1.181 373 A CA 1.717 53.825 52.037 0.119 0.000 0.623 373 A CB -1.663 17.387 19.000 0.085 0.000 0.818 373 A HN 0.599 nan 8.150 nan 0.000 0.443 374 G N -1.963 106.886 108.800 0.080 0.000 2.402 374 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.216 374 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.216 374 G C 1.558 176.676 174.900 0.363 0.000 1.162 374 G CA 1.199 46.406 45.100 0.178 0.000 0.777 374 G HN 0.515 nan 8.290 nan 0.000 0.539 375 Y N 2.140 122.489 120.300 0.080 0.000 2.200 375 Y HA 0.067 4.617 4.550 -0.001 0.000 0.290 375 Y C 2.863 178.680 175.900 -0.138 0.000 1.137 375 Y CA 0.876 58.902 58.100 -0.124 0.000 1.163 375 Y CB -0.598 37.442 38.460 -0.700 0.000 0.988 375 Y HN 0.242 nan 8.280 nan 0.000 0.518 376 A N 0.016 122.667 122.820 -0.282 0.000 1.902 376 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 376 A C 2.261 179.737 177.584 -0.180 0.000 1.181 376 A CA 1.908 53.749 52.037 -0.326 0.000 0.623 376 A CB -0.927 17.918 19.000 -0.259 0.000 0.818 376 A HN 0.611 nan 8.150 nan 0.000 0.443 377 E N -0.633 119.520 120.200 -0.079 0.000 2.031 377 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 377 E C 2.088 178.689 176.600 0.001 0.000 0.994 377 E CA 1.171 57.527 56.400 -0.074 0.000 0.800 377 E CB -0.510 29.085 29.700 -0.175 0.000 0.752 377 E HN 0.482 nan 8.360 nan 0.000 0.447 378 G N 0.598 109.479 108.800 0.135 0.000 2.442 378 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.219 378 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.219 378 G C 1.627 176.543 174.900 0.027 0.000 1.141 378 G CA 0.835 46.036 45.100 0.168 0.000 0.763 378 G HN 0.175 nan 8.290 nan 0.000 0.554 379 R N -0.007 120.423 120.500 -0.116 0.000 2.092 379 R HA -0.028 4.309 4.340 -0.005 0.000 0.231 379 R C 2.161 178.399 176.300 -0.104 0.000 1.119 379 R CA 1.250 57.247 56.100 -0.172 0.000 0.970 379 R CB -0.211 29.862 30.300 -0.378 0.000 0.864 379 R HN 0.213 nan 8.270 nan 0.000 0.440 380 D N 0.754 121.094 120.400 -0.099 0.000 2.144 380 D HA -0.108 4.530 4.640 -0.005 0.000 0.199 380 D C 1.836 178.114 176.300 -0.037 0.000 0.984 380 D CA 0.972 54.931 54.000 -0.069 0.000 0.834 380 D CB -0.054 40.701 40.800 -0.074 0.000 0.955 380 D HN 0.151 nan 8.370 nan 0.000 0.465 381 L N 0.239 121.451 121.223 -0.017 0.000 2.275 381 L HA -0.059 4.278 4.340 -0.005 0.000 0.215 381 L C 2.372 179.253 176.870 0.019 0.000 1.119 381 L CA 0.659 55.505 54.840 0.011 0.000 0.790 381 L CB -0.123 41.965 42.059 0.049 0.000 0.919 381 L HN -0.055 nan 8.230 nan 0.000 0.443 382 R N -0.111 120.396 120.500 0.011 0.000 2.096 382 R HA -0.111 4.226 4.340 -0.005 0.000 0.235 382 R C 2.410 178.713 176.300 0.005 0.000 1.127 382 R CA 1.247 57.355 56.100 0.013 0.000 0.968 382 R CB -0.677 29.628 30.300 0.007 0.000 0.861 382 R HN 0.425 nan 8.270 nan 0.000 0.440 383 G N 1.284 110.080 108.800 -0.007 0.000 2.421 383 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.216 383 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.216 383 G C 1.312 176.210 174.900 -0.003 0.000 1.171 383 G CA 0.326 45.421 45.100 -0.008 0.000 0.775 383 G HN 0.150 nan 8.290 nan 0.000 0.543 384 L N 0.845 122.066 121.223 -0.003 0.000 2.046 384 L HA -0.007 4.330 4.340 -0.005 0.000 0.208 384 L C 2.961 179.836 176.870 0.008 0.000 1.077 384 L CA 1.291 56.131 54.840 0.000 0.000 0.747 384 L CB -0.546 41.512 42.059 -0.001 0.000 0.896 384 L HN 0.088 nan 8.230 nan 0.000 0.432 385 V N -0.006 119.918 119.914 0.015 0.000 2.332 385 V HA -0.343 3.775 4.120 -0.005 0.000 0.248 385 V C 2.768 178.871 176.094 0.015 0.000 1.055 385 V CA 1.758 64.070 62.300 0.020 0.000 1.038 385 V CB -1.305 30.535 31.823 0.028 0.000 0.651 385 V HN 0.618 nan 8.190 nan 0.000 0.450 386 A N -0.511 122.316 122.820 0.012 0.000 1.930 386 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 386 A C 2.160 179.749 177.584 0.007 0.000 1.175 386 A CA 1.765 53.807 52.037 0.009 0.000 0.627 386 A CB -0.470 18.534 19.000 0.007 0.000 0.815 386 A HN 0.530 nan 8.150 nan 0.000 0.443 387 I N -0.311 120.263 120.570 0.005 0.000 2.233 387 I HA -0.172 3.996 4.170 -0.005 0.000 0.243 387 I C 2.198 178.318 176.117 0.005 0.000 1.093 387 I CA 1.697 62.999 61.300 0.003 0.000 1.380 387 I CB 0.020 38.020 38.000 0.000 0.000 1.067 387 I HN 0.330 nan 8.210 nan 0.000 0.413 388 V N -2.429 117.489 119.914 0.007 0.000 3.635 388 V HA 0.580 4.697 4.120 -0.005 0.000 0.266 388 V C 0.779 176.879 176.094 0.011 0.000 1.316 388 V CA 0.189 62.494 62.300 0.008 0.000 1.060 388 V CB -0.412 31.415 31.823 0.008 0.000 0.820 388 V HN 0.453 nan 8.190 nan 0.000 0.447 389 G N 0.881 109.689 108.800 0.013 0.000 2.712 389 G HA2 -0.185 3.773 3.960 -0.005 0.000 0.686 389 G HA3 -0.185 3.773 3.960 -0.005 0.000 0.686 389 G C 0.043 174.955 174.900 0.020 0.000 1.181 389 G CA 0.124 45.233 45.100 0.016 0.000 0.762 389 G HN 0.425 nan 8.290 nan 0.000 0.641 390 K N -0.009 120.405 120.400 0.023 0.000 2.103 390 K HA -0.115 4.203 4.320 -0.005 0.000 0.207 390 K C 2.048 178.666 176.600 0.030 0.000 1.048 390 K CA 1.987 58.292 56.287 0.030 0.000 0.930 390 K CB -0.033 32.485 32.500 0.031 0.000 0.716 390 K HN 0.491 nan 8.250 nan 0.000 0.444 391 E N -0.526 119.689 120.200 0.025 0.000 2.427 391 E HA -0.057 4.290 4.350 -0.005 0.000 0.196 391 E C 1.404 178.017 176.600 0.022 0.000 1.028 391 E CA 0.642 57.056 56.400 0.024 0.000 0.864 391 E CB 0.319 30.032 29.700 0.021 0.000 0.813 391 E HN 0.370 nan 8.360 nan 0.000 0.514 392 A N 0.431 123.264 122.820 0.021 0.000 2.178 392 A HA 0.061 4.378 4.320 -0.005 0.000 0.211 392 A C 1.042 178.639 177.584 0.021 0.000 1.157 392 A CA -0.167 51.881 52.037 0.018 0.000 0.780 392 A CB -0.024 18.984 19.000 0.014 0.000 0.828 392 A HN 0.095 nan 8.150 nan 0.000 0.476 393 L N 1.464 122.703 121.223 0.027 0.000 2.416 393 L HA 0.218 4.555 4.340 -0.005 0.000 0.272 393 L C 1.182 178.074 176.870 0.037 0.000 1.161 393 L CA 0.420 55.280 54.840 0.034 0.000 0.845 393 L CB 0.931 43.017 42.059 0.045 0.000 1.119 393 L HN 0.377 nan 8.230 nan 0.000 0.464 394 S N 2.579 118.301 115.700 0.037 0.000 2.589 394 S HA 0.090 4.557 4.470 -0.005 0.000 0.265 394 S C 0.993 175.626 174.600 0.054 0.000 1.342 394 S CA -0.462 57.761 58.200 0.039 0.000 1.005 394 S CB 0.593 63.813 63.200 0.033 0.000 0.909 394 S HN 0.640 nan 8.310 nan 0.000 0.555 395 E N 1.196 121.425 120.200 0.049 0.000 2.058 395 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 395 E C 2.122 178.768 176.600 0.077 0.000 0.997 395 E CA 1.024 57.456 56.400 0.053 0.000 0.801 395 E CB -0.410 29.311 29.700 0.036 0.000 0.746 395 E HN 0.696 nan 8.360 nan 0.000 0.450 396 R N 1.190 121.743 120.500 0.089 0.000 2.073 396 R HA -0.145 4.192 4.340 -0.005 0.000 0.234 396 R C 1.419 177.865 176.300 0.243 0.000 1.134 396 R CA 1.531 57.721 56.100 0.150 0.000 0.952 396 R CB -0.256 30.120 30.300 0.126 0.000 0.850 396 R HN 0.048 nan 8.270 nan 0.000 0.433 397 D N -0.182 120.315 120.400 0.162 0.000 2.144 397 D HA -0.094 4.543 4.640 -0.005 0.000 0.199 397 D C 1.708 178.133 176.300 0.208 0.000 0.984 397 D CA 1.649 55.751 54.000 0.171 0.000 0.834 397 D CB -0.360 40.486 40.800 0.077 0.000 0.955 397 D HN 0.264 nan 8.370 nan 0.000 0.465 398 T N 0.855 115.502 114.554 0.154 0.000 2.759 398 T HA -0.141 4.207 4.350 -0.005 0.000 0.269 398 T C 1.848 176.662 174.700 0.190 0.000 1.042 398 T CA 1.112 63.300 62.100 0.146 0.000 1.140 398 T CB -0.027 68.905 68.868 0.106 0.000 0.864 398 T HN 0.211 nan 8.240 nan 0.000 0.455 399 K N 0.083 120.586 120.400 0.172 0.000 2.097 399 K HA -0.015 4.303 4.320 -0.005 0.000 0.206 399 K C 1.943 178.641 176.600 0.164 0.000 1.049 399 K CA 1.209 57.573 56.287 0.129 0.000 0.933 399 K CB -0.274 32.186 32.500 -0.066 0.000 0.717 399 K HN 0.308 nan 8.250 nan 0.000 0.442 400 F N 0.808 120.850 119.950 0.155 0.000 2.206 400 F HA -0.129 4.398 4.527 -0.002 0.000 0.298 400 F C 2.159 178.085 175.800 0.210 0.000 1.090 400 F CA 0.581 58.684 58.000 0.171 0.000 1.323 400 F CB -0.385 38.657 39.000 0.070 0.000 1.028 400 F HN -0.056 nan 8.300 nan 0.000 0.492 401 L N 0.540 121.951 121.223 0.315 0.000 2.013 401 L HA -0.244 4.093 4.340 -0.005 0.000 0.212 401 L C 2.128 179.110 176.870 0.188 0.000 1.073 401 L CA 1.991 56.956 54.840 0.209 0.000 0.753 401 L CB -0.699 41.449 42.059 0.150 0.000 0.890 401 L HN 0.140 nan 8.230 nan 0.000 0.432 402 E N -1.265 119.053 120.200 0.196 0.000 2.110 402 E HA -0.264 4.083 4.350 -0.005 0.000 0.193 402 E C 2.058 178.692 176.600 0.055 0.000 0.988 402 E CA 1.454 57.920 56.400 0.110 0.000 0.804 402 E CB -0.348 29.455 29.700 0.172 0.000 0.745 402 E HN 0.576 nan 8.360 nan 0.000 0.458 403 F N 1.402 121.379 119.950 0.045 0.000 2.161 403 F HA -0.264 4.260 4.527 -0.006 0.000 0.300 403 F C 2.170 178.035 175.800 0.108 0.000 1.089 403 F CA 1.452 59.468 58.000 0.026 0.000 1.282 403 F CB -0.098 38.890 39.000 -0.021 0.000 1.010 403 F HN -0.030 nan 8.300 nan 0.000 0.485 404 A N -0.207 122.717 122.820 0.174 0.000 1.933 404 A HA -0.191 4.127 4.320 -0.005 0.000 0.218 404 A C 1.961 179.619 177.584 0.125 0.000 1.175 404 A CA 1.924 54.101 52.037 0.234 0.000 0.628 404 A CB -0.935 18.236 19.000 0.284 0.000 0.814 404 A HN 0.428 nan 8.150 nan 0.000 0.444 405 D N 0.050 120.478 120.400 0.047 0.000 2.117 405 D HA -0.102 4.535 4.640 -0.005 0.000 0.197 405 D C 1.952 178.203 176.300 -0.082 0.000 0.987 405 D CA 1.019 55.020 54.000 0.002 0.000 0.829 405 D CB -0.298 40.498 40.800 -0.008 0.000 0.961 405 D HN 0.448 nan 8.370 nan 0.000 0.460 406 L N -0.335 120.785 121.223 -0.172 0.000 2.046 406 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 406 L C 2.365 179.076 176.870 -0.266 0.000 1.077 406 L CA 0.711 55.415 54.840 -0.226 0.000 0.747 406 L CB -0.397 41.498 42.059 -0.273 0.000 0.896 406 L HN -0.008 nan 8.230 nan 0.000 0.432 407 F N 1.016 120.619 119.950 -0.578 0.000 2.102 407 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 407 F C 2.461 178.058 175.800 -0.339 0.000 1.105 407 F CA 1.811 59.453 58.000 -0.597 0.000 1.239 407 F CB -0.006 38.439 39.000 -0.924 0.000 0.991 407 F HN 0.040 nan 8.300 nan 0.000 0.474 408 E N -0.507 119.584 120.200 -0.182 0.000 2.072 408 E HA -0.246 4.101 4.350 -0.005 0.000 0.191 408 E C 1.654 178.164 176.600 -0.151 0.000 0.985 408 E CA 1.418 57.731 56.400 -0.144 0.000 0.801 408 E CB -0.248 29.472 29.700 0.033 0.000 0.750 408 E HN 0.408 nan 8.360 nan 0.000 0.452 409 D N -0.031 120.294 120.400 -0.124 0.000 2.194 409 D HA -0.065 4.572 4.640 -0.005 0.000 0.204 409 D C 1.426 177.657 176.300 -0.116 0.000 0.964 409 D CA 1.036 54.977 54.000 -0.098 0.000 0.846 409 D CB 0.318 41.073 40.800 -0.075 0.000 0.962 409 D HN -0.010 nan 8.370 nan 0.000 0.490 410 K N -1.777 118.533 120.400 -0.149 0.000 2.424 410 K HA 0.098 4.415 4.320 -0.005 0.000 0.198 410 K C 1.325 177.831 176.600 -0.158 0.000 1.190 410 K CA -0.125 56.087 56.287 -0.125 0.000 0.935 410 K CB 0.420 32.868 32.500 -0.086 0.000 1.087 410 K HN 0.075 nan 8.250 nan 0.000 0.524 411 F N 1.532 121.218 119.950 -0.439 0.000 2.315 411 F HA -0.018 4.507 4.527 -0.004 0.000 0.284 411 F C 1.910 177.377 175.800 -0.554 0.000 1.049 411 F CA 0.459 58.131 58.000 -0.546 0.000 1.323 411 F CB 0.029 38.517 39.000 -0.855 0.000 1.113 411 F HN -0.346 nan 8.300 nan 0.000 0.544 412 V N 1.081 120.705 119.914 -0.482 0.000 2.255 412 V HA -0.223 3.895 4.120 -0.005 0.000 0.247 412 V C 1.380 177.308 176.094 -0.276 0.000 1.051 412 V CA 1.538 63.621 62.300 -0.362 0.000 1.018 412 V CB -0.778 30.878 31.823 -0.279 0.000 0.641 412 V HN 0.116 nan 8.190 nan 0.000 0.445 413 R N 1.876 122.248 120.500 -0.213 0.000 2.449 413 R HA 0.184 4.521 4.340 -0.005 0.000 0.296 413 R C -0.094 176.123 176.300 -0.138 0.000 1.047 413 R CA 0.222 56.242 56.100 -0.132 0.000 1.018 413 R CB 0.186 30.435 30.300 -0.085 0.000 0.962 413 R HN 0.757 nan 8.270 nan 0.000 0.428 414 Q N 2.292 122.043 119.800 -0.081 0.000 2.534 414 Q HA 0.435 4.772 4.340 -0.005 0.000 0.290 414 Q C -0.836 175.205 176.000 0.068 0.000 0.991 414 Q CA -1.131 54.642 55.803 -0.051 0.000 0.783 414 Q CB 1.162 29.830 28.738 -0.117 0.000 1.470 414 Q HN 0.604 nan 8.270 nan 0.000 0.406 415 G N 0.478 109.304 108.800 0.043 0.000 2.544 415 G HA2 0.094 4.051 3.960 -0.005 0.000 0.242 415 G HA3 0.094 4.051 3.960 -0.005 0.000 0.242 415 G C 0.306 175.279 174.900 0.121 0.000 1.247 415 G CA -0.215 44.923 45.100 0.064 0.000 0.840 415 G HN 0.793 nan 8.290 nan 0.000 0.578 416 R N 0.567 121.096 120.500 0.049 0.000 2.127 416 R HA -0.109 4.228 4.340 -0.005 0.000 0.238 416 R C 1.158 177.468 176.300 0.017 0.000 1.134 416 R CA 1.826 57.926 56.100 -0.000 0.000 0.975 416 R CB -0.104 30.068 30.300 -0.213 0.000 0.865 416 R HN 0.644 nan 8.270 nan 0.000 0.447 417 N N -0.062 118.634 118.700 -0.007 0.000 2.230 417 N HA 0.015 4.753 4.740 -0.005 0.000 0.202 417 N C -0.825 174.675 175.510 -0.017 0.000 1.119 417 N CA -0.094 52.944 53.050 -0.020 0.000 0.851 417 N CB 0.849 39.317 38.487 -0.031 0.000 0.990 417 N HN 0.211 nan 8.380 nan 0.000 0.497 418 E N 1.393 121.589 120.200 -0.006 0.000 2.081 418 E HA 0.136 4.484 4.350 -0.005 0.000 0.281 418 E C -0.972 175.610 176.600 -0.030 0.000 0.986 418 E CA -0.470 55.918 56.400 -0.020 0.000 0.796 418 E CB 0.279 29.965 29.700 -0.023 0.000 1.085 418 E HN 0.033 nan 8.360 nan 0.000 0.398 419 N N 4.635 123.314 118.700 -0.035 0.000 2.527 419 N HA 0.142 4.879 4.740 -0.005 0.000 0.236 419 N C -1.252 174.231 175.510 -0.045 0.000 0.999 419 N CA -0.371 52.654 53.050 -0.041 0.000 0.935 419 N CB 0.431 38.895 38.487 -0.039 0.000 1.132 419 N HN 0.409 nan 8.380 nan 0.000 0.511 420 R N 1.265 121.730 120.500 -0.059 0.000 2.265 420 R HA 0.221 4.558 4.340 -0.005 0.000 0.314 420 R C 0.516 176.795 176.300 -0.035 0.000 1.053 420 R CA -0.498 55.566 56.100 -0.062 0.000 0.931 420 R CB 0.611 30.846 30.300 -0.109 0.000 1.024 420 R HN 0.554 nan 8.270 nan 0.000 0.457 421 T N -0.126 114.419 114.554 -0.016 0.000 2.802 421 T HA 0.007 4.354 4.350 -0.005 0.000 0.305 421 T C 1.384 176.098 174.700 0.023 0.000 1.053 421 T CA -0.679 61.432 62.100 0.018 0.000 1.058 421 T CB 0.633 69.512 68.868 0.019 0.000 0.988 421 T HN 0.494 nan 8.240 nan 0.000 0.539 422 I N 0.882 121.496 120.570 0.074 0.000 2.361 422 I HA -0.067 4.101 4.170 -0.005 0.000 0.251 422 I C 2.139 178.213 176.117 -0.071 0.000 1.133 422 I CA 1.507 62.802 61.300 -0.009 0.000 1.413 422 I CB -0.775 37.169 38.000 -0.092 0.000 1.073 422 I HN 0.780 nan 8.210 nan 0.000 0.424 423 E N 0.643 120.825 120.200 -0.030 0.000 2.077 423 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 423 E C 1.912 178.511 176.600 -0.000 0.000 0.989 423 E CA 1.547 57.938 56.400 -0.016 0.000 0.800 423 E CB -0.363 29.342 29.700 0.008 0.000 0.746 423 E HN 0.507 nan 8.360 nan 0.000 0.452 424 D N -0.264 120.131 120.400 -0.007 0.000 2.097 424 D HA -0.123 4.515 4.640 -0.005 0.000 0.195 424 D C 1.886 178.173 176.300 -0.022 0.000 0.989 424 D CA 1.499 55.492 54.000 -0.013 0.000 0.827 424 D CB -0.530 40.251 40.800 -0.032 0.000 0.966 424 D HN 0.147 nan 8.370 nan 0.000 0.456 425 T N 1.241 115.764 114.554 -0.051 0.000 2.708 425 T HA -0.062 4.285 4.350 -0.005 0.000 0.266 425 T C 2.211 176.952 174.700 0.069 0.000 1.037 425 T CA 0.577 62.638 62.100 -0.065 0.000 1.146 425 T CB -0.254 68.549 68.868 -0.108 0.000 0.865 425 T HN 0.115 nan 8.240 nan 0.000 0.435 426 L N 0.688 121.916 121.223 0.008 0.000 2.093 426 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 426 L C 2.746 179.714 176.870 0.163 0.000 1.085 426 L CA 1.211 56.067 54.840 0.027 0.000 0.755 426 L CB -0.490 41.537 42.059 -0.054 0.000 0.904 426 L HN 0.247 nan 8.230 nan 0.000 0.435 427 E N 1.176 121.464 120.200 0.148 0.000 2.077 427 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 427 E C 2.058 178.763 176.600 0.175 0.000 0.989 427 E CA 1.426 57.934 56.400 0.180 0.000 0.800 427 E CB -0.201 29.561 29.700 0.104 0.000 0.746 427 E HN 0.414 nan 8.360 nan 0.000 0.452 428 I N 0.193 120.843 120.570 0.133 0.000 2.226 428 I HA -0.186 3.981 4.170 -0.005 0.000 0.245 428 I C 2.404 178.643 176.117 0.203 0.000 1.100 428 I CA 1.206 62.591 61.300 0.142 0.000 1.374 428 I CB -0.732 37.324 38.000 0.093 0.000 1.057 428 I HN 0.293 nan 8.210 nan 0.000 0.413 429 G N 0.193 109.135 108.800 0.237 0.000 2.491 429 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.218 429 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.218 429 G C 1.413 176.327 174.900 0.024 0.000 1.180 429 G CA 0.632 45.775 45.100 0.071 0.000 0.774 429 G HN 0.411 nan 8.290 nan 0.000 0.562 430 W N 0.640 121.965 121.300 0.041 0.000 2.363 430 W HA -0.034 4.624 4.660 -0.003 0.000 0.296 430 W C 3.117 179.616 176.519 -0.033 0.000 1.212 430 W CA 0.833 58.169 57.345 -0.014 0.000 1.260 430 W CB 0.118 29.566 29.460 -0.021 0.000 1.131 430 W HN 0.149 nan 8.180 nan 0.000 0.530 431 Q N 0.260 120.203 119.800 0.238 0.000 2.084 431 Q HA -0.182 4.156 4.340 -0.005 0.000 0.202 431 Q C 2.172 178.263 176.000 0.152 0.000 0.978 431 Q CA 2.025 57.919 55.803 0.152 0.000 0.844 431 Q CB -1.089 27.717 28.738 0.114 0.000 0.898 431 Q HN 0.603 nan 8.270 nan 0.000 0.426 432 I N -2.684 117.985 120.570 0.165 0.000 2.439 432 I HA -0.150 4.017 4.170 -0.005 0.000 0.251 432 I C 2.038 178.390 176.117 0.391 0.000 1.139 432 I CA 0.872 62.297 61.300 0.209 0.000 1.438 432 I CB -0.510 37.537 38.000 0.079 0.000 1.085 432 I HN -0.004 nan 8.210 nan 0.000 0.427 433 L N 1.883 123.284 121.223 0.297 0.000 2.191 433 L HA -0.137 4.200 4.340 -0.005 0.000 0.212 433 L C 2.884 179.833 176.870 0.132 0.000 1.103 433 L CA 1.821 56.747 54.840 0.144 0.000 0.769 433 L CB -0.883 41.153 42.059 -0.037 0.000 0.908 433 L HN 0.522 nan 8.230 nan 0.000 0.438 434 T N -4.548 110.093 114.554 0.146 0.000 2.977 434 T HA -0.280 4.067 4.350 -0.005 0.000 0.271 434 T C 1.659 176.469 174.700 0.183 0.000 1.105 434 T CA 1.355 63.554 62.100 0.165 0.000 1.116 434 T CB -0.471 68.472 68.868 0.125 0.000 0.878 434 T HN 0.387 nan 8.240 nan 0.000 0.509 435 H N 0.444 119.577 119.070 0.105 0.000 2.495 435 H HA 0.354 4.907 4.556 -0.005 0.000 0.287 435 H C 0.583 175.900 175.328 -0.018 0.000 1.033 435 H CA 0.429 56.522 56.048 0.075 0.000 1.307 435 H CB -0.317 29.526 29.762 0.135 0.000 1.401 435 H HN 0.374 nan 8.280 nan 0.000 0.555 436 L N 1.558 122.733 121.223 -0.081 0.000 2.399 436 L HA 0.303 4.640 4.340 -0.005 0.000 0.266 436 L C -1.973 174.829 176.870 -0.114 0.000 1.114 436 L CA -2.313 52.358 54.840 -0.281 0.000 0.804 436 L CB 0.828 42.581 42.059 -0.511 0.000 1.146 436 L HN 0.084 nan 8.230 nan 0.000 0.451 437 P HA 0.050 nan 4.420 nan 0.000 0.268 437 P C 0.105 177.426 177.300 0.035 0.000 1.204 437 P CA -0.089 63.005 63.100 -0.010 0.000 0.768 437 P CB 0.575 32.283 31.700 0.014 0.000 0.842 438 E N 2.272 122.504 120.200 0.053 0.000 2.171 438 E HA -0.254 4.094 4.350 -0.005 0.000 0.197 438 E C 1.155 177.793 176.600 0.062 0.000 0.997 438 E CA 1.583 58.023 56.400 0.067 0.000 0.810 438 E CB -0.305 29.397 29.700 0.002 0.000 0.738 438 E HN 0.607 nan 8.360 nan 0.000 0.467 439 N N 0.168 118.896 118.700 0.047 0.000 2.571 439 N HA -0.121 4.616 4.740 -0.005 0.000 0.189 439 N C 1.150 176.699 175.510 0.064 0.000 1.154 439 N CA 0.532 53.610 53.050 0.046 0.000 0.907 439 N CB 0.180 38.688 38.487 0.034 0.000 0.977 439 N HN 0.038 nan 8.380 nan 0.000 0.449 440 Q N -0.018 119.835 119.800 0.087 0.000 2.247 440 Q HA 0.255 4.593 4.340 -0.005 0.000 0.204 440 Q C 0.007 176.086 176.000 0.131 0.000 0.872 440 Q CA 0.033 55.920 55.803 0.140 0.000 0.951 440 Q CB 0.560 29.450 28.738 0.253 0.000 1.099 440 Q HN 0.508 nan 8.270 nan 0.000 0.501 441 L N 1.080 122.359 121.223 0.093 0.000 2.480 441 L HA 0.226 4.563 4.340 -0.005 0.000 0.243 441 L C 1.453 178.368 176.870 0.075 0.000 1.315 441 L CA -0.339 54.551 54.840 0.083 0.000 1.231 441 L CB -0.154 41.980 42.059 0.126 0.000 1.444 441 L HN 0.122 nan 8.230 nan 0.000 0.409 442 G N 0.457 109.294 108.800 0.061 0.000 2.471 442 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.219 442 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.219 442 G C 1.571 176.496 174.900 0.040 0.000 1.125 442 G CA 0.154 45.280 45.100 0.044 0.000 0.775 442 G HN 0.466 nan 8.290 nan 0.000 0.548 443 R N -0.502 120.023 120.500 0.041 0.000 2.362 443 R HA 0.302 4.639 4.340 -0.005 0.000 0.227 443 R C -0.066 176.276 176.300 0.069 0.000 0.905 443 R CA -0.019 56.104 56.100 0.038 0.000 1.067 443 R CB 0.513 30.824 30.300 0.018 0.000 1.078 443 R HN 0.319 nan 8.270 nan 0.000 0.516 444 I N 1.456 122.086 120.570 0.100 0.000 2.355 444 I HA 0.133 4.301 4.170 -0.005 0.000 0.288 444 I C -0.329 175.896 176.117 0.181 0.000 0.999 444 I CA -0.996 60.417 61.300 0.188 0.000 1.163 444 I CB 1.618 39.761 38.000 0.238 0.000 1.316 444 I HN -0.143 nan 8.210 nan 0.000 0.454 445 D N 4.069 124.567 120.400 0.163 0.000 2.449 445 D HA -0.080 4.557 4.640 -0.005 0.000 0.236 445 D C 1.133 177.457 176.300 0.039 0.000 1.149 445 D CA 0.624 54.646 54.000 0.036 0.000 0.878 445 D CB 0.794 41.534 40.800 -0.100 0.000 1.198 445 D HN 0.452 nan 8.370 nan 0.000 0.446 446 N N 1.201 119.895 118.700 -0.011 0.000 2.289 446 N HA -0.187 4.550 4.740 -0.005 0.000 0.184 446 N C 1.429 176.909 175.510 -0.051 0.000 1.016 446 N CA 1.301 54.338 53.050 -0.021 0.000 0.872 446 N CB 0.044 38.501 38.487 -0.050 0.000 0.973 446 N HN 0.478 nan 8.380 nan 0.000 0.433 447 K N -0.727 119.598 120.400 -0.125 0.000 2.063 447 K HA -0.213 4.105 4.320 -0.005 0.000 0.208 447 K C 1.336 177.926 176.600 -0.015 0.000 1.048 447 K CA 1.431 57.626 56.287 -0.154 0.000 0.928 447 K CB -0.648 31.681 32.500 -0.285 0.000 0.713 447 K HN 0.402 nan 8.250 nan 0.000 0.442 448 Y N 1.222 121.628 120.300 0.177 0.000 2.337 448 Y HA 0.014 4.561 4.550 -0.005 0.000 0.293 448 Y C 2.389 178.466 175.900 0.294 0.000 1.123 448 Y CA 0.110 58.420 58.100 0.350 0.000 1.201 448 Y CB -0.102 38.627 38.460 0.450 0.000 1.011 448 Y HN -0.078 nan 8.280 nan 0.000 0.545 449 I N -0.010 120.779 120.570 0.365 0.000 2.127 449 I HA -0.332 3.835 4.170 -0.005 0.000 0.241 449 I C 2.300 178.414 176.117 -0.005 0.000 1.075 449 I CA 1.179 62.617 61.300 0.230 0.000 1.334 449 I CB -0.397 37.699 38.000 0.160 0.000 1.040 449 I HN 0.285 nan 8.210 nan 0.000 0.405 450 Q N 0.625 120.356 119.800 -0.115 0.000 2.084 450 Q HA -0.238 4.100 4.340 -0.005 0.000 0.202 450 Q C 2.152 178.082 176.000 -0.116 0.000 0.978 450 Q CA 1.553 57.243 55.803 -0.187 0.000 0.844 450 Q CB -0.381 28.248 28.738 -0.182 0.000 0.898 450 Q HN 0.492 nan 8.270 nan 0.000 0.426 451 K N -0.826 119.486 120.400 -0.147 0.000 2.116 451 K HA -0.087 4.230 4.320 -0.005 0.000 0.203 451 K C 1.164 177.417 176.600 -0.578 0.000 1.052 451 K CA 0.937 57.002 56.287 -0.370 0.000 0.952 451 K CB 0.201 32.420 32.500 -0.468 0.000 0.729 451 K HN 0.161 nan 8.250 nan 0.000 0.446 452 Y N -1.703 118.440 120.300 -0.260 0.000 2.526 452 Y HA 0.127 4.675 4.550 -0.005 0.000 0.265 452 Y C 0.642 175.883 175.900 -1.098 0.000 1.092 452 Y CA -0.589 57.117 58.100 -0.657 0.000 1.277 452 Y CB 0.300 38.326 38.460 -0.723 0.000 1.228 452 Y HN 0.041 nan 8.280 nan 0.000 0.507 453 H N 3.734 122.287 119.070 -0.862 0.000 2.964 453 H HA 0.003 4.556 4.556 -0.005 0.000 0.328 453 H C -1.922 173.278 175.328 -0.213 0.000 1.030 453 H CA -1.270 54.451 56.048 -0.545 0.000 1.445 453 H CB 1.464 31.217 29.762 -0.015 0.000 1.449 453 H HN 0.067 nan 8.280 nan 0.000 0.581 454 P HA -0.133 nan 4.420 nan 0.000 0.220 454 P C 0.777 178.124 177.300 0.079 0.000 1.144 454 P CA 1.790 64.887 63.100 -0.005 0.000 0.800 454 P CB 0.155 31.845 31.700 -0.016 0.000 0.772 455 A N -2.186 120.784 122.820 0.249 0.000 2.208 455 A HA -0.022 4.295 4.320 -0.005 0.000 0.209 455 A C 0.625 177.958 177.584 -0.419 0.000 1.161 455 A CA 0.696 52.667 52.037 -0.110 0.000 0.782 455 A CB -0.605 18.255 19.000 -0.233 0.000 0.816 455 A HN 0.195 nan 8.150 nan 0.000 0.477 456 H N -1.347 117.740 119.070 0.028 0.000 2.637 456 H HA 0.796 5.349 4.556 -0.005 0.000 0.363 456 H C 0.393 175.681 175.328 -0.066 0.000 1.131 456 H CA 0.389 56.414 56.048 -0.038 0.000 1.183 456 H CB 1.388 31.113 29.762 -0.063 0.000 1.637 456 H HN 0.485 nan 8.280 nan 0.000 0.531 457 R N 0.000 120.532 120.500 0.053 0.000 2.786 457 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 457 R CA 0.000 nan 56.100 nan 0.000 0.921 457 R CB 0.000 nan 30.300 nan 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535