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 3ec7_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.013 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 2 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 3 L N 2.909 124.122 121.223 -0.016 0.000 2.342 3 L HA 0.704 5.045 4.340 0.002 0.000 0.271 3 L C -0.365 176.513 176.870 0.014 0.000 1.008 3 L CA -1.067 53.797 54.840 0.041 0.000 0.818 3 L CB 2.016 44.172 42.059 0.162 0.000 1.296 3 L HN 0.600 nan 8.230 nan 0.000 0.427 4 K N 2.158 122.593 120.400 0.058 0.000 2.234 4 K HA 0.632 4.953 4.320 0.002 0.000 0.277 4 K C -0.701 175.957 176.600 0.097 0.000 1.038 4 K CA -0.058 56.258 56.287 0.048 0.000 0.888 4 K CB 1.654 34.186 32.500 0.052 0.000 1.091 4 K HN 0.555 nan 8.250 nan 0.000 0.467 5 A N 2.267 125.126 122.820 0.065 0.000 2.318 5 A HA 0.722 5.043 4.320 0.002 0.000 0.324 5 A C -0.118 177.516 177.584 0.084 0.000 1.170 5 A CA -0.654 51.452 52.037 0.114 0.000 0.810 5 A CB 1.197 20.259 19.000 0.104 0.000 1.198 5 A HN 0.710 nan 8.150 nan 0.000 0.484 6 G N 1.273 110.138 108.800 0.108 0.000 2.372 6 G HA2 0.573 4.534 3.960 0.002 0.000 0.323 6 G HA3 0.573 4.534 3.960 0.002 0.000 0.323 6 G C -0.594 174.361 174.900 0.091 0.000 1.152 6 G CA -0.485 44.670 45.100 0.092 0.000 0.906 6 G HN 0.683 nan 8.290 nan 0.000 0.460 7 I N 1.927 122.545 120.570 0.080 0.000 2.362 7 I HA 0.260 4.431 4.170 0.002 0.000 0.289 7 I C -0.440 175.724 176.117 0.079 0.000 0.994 7 I CA -0.963 60.382 61.300 0.075 0.000 1.158 7 I CB 2.103 40.135 38.000 0.053 0.000 1.315 7 I HN 0.019 nan 8.210 nan 0.000 0.451 8 V N 5.150 125.102 119.914 0.063 0.000 2.328 8 V HA 0.733 4.854 4.120 0.002 0.000 0.278 8 V C 0.510 176.629 176.094 0.041 0.000 1.021 8 V CA -0.479 61.851 62.300 0.050 0.000 0.838 8 V CB 0.752 32.571 31.823 -0.006 0.000 0.999 8 V HN 1.082 nan 8.190 nan 0.000 0.447 9 G N 5.780 114.614 108.800 0.057 0.000 2.798 9 G HA2 -0.102 3.859 3.960 0.002 0.000 0.658 9 G HA3 -0.102 3.859 3.960 0.002 0.000 0.658 9 G C -0.692 174.240 174.900 0.054 0.000 1.148 9 G CA -0.895 44.237 45.100 0.054 0.000 1.200 9 G HN 0.536 nan 8.290 nan 0.000 0.519 10 I N 2.365 122.966 120.570 0.053 0.000 2.541 10 I HA 0.353 4.524 4.170 0.002 0.000 0.295 10 I C 1.360 177.500 176.117 0.038 0.000 1.137 10 I CA -0.024 61.304 61.300 0.047 0.000 1.256 10 I CB -0.278 37.756 38.000 0.056 0.000 1.648 10 I HN 0.493 nan 8.210 nan 0.000 0.570 14 G N 0.674 109.406 108.800 -0.113 0.000 2.514 14 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 14 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 14 G C 1.458 176.343 174.900 -0.025 0.000 1.198 14 G CA 1.489 46.573 45.100 -0.027 0.000 0.780 14 G HN 0.434 nan 8.290 nan 0.000 0.565 15 S N 1.006 116.703 115.700 -0.004 0.000 2.359 15 S HA -0.165 4.306 4.470 0.002 0.000 0.222 15 S C 1.980 176.556 174.600 -0.039 0.000 1.038 15 S CA 1.474 59.711 58.200 0.062 0.000 1.051 15 S CB -0.513 62.774 63.200 0.145 0.000 0.944 15 S HN 0.367 nan 8.310 nan 0.000 0.433 16 D N 0.746 121.085 120.400 -0.102 0.000 2.127 16 D HA -0.151 4.490 4.640 0.002 0.000 0.190 16 D C 1.939 178.156 176.300 -0.138 0.000 1.000 16 D CA 1.464 55.365 54.000 -0.165 0.000 0.839 16 D CB -0.495 40.134 40.800 -0.286 0.000 0.955 16 D HN 0.412 nan 8.370 nan 0.000 0.446 17 H N -0.262 118.716 119.070 -0.152 0.000 2.389 17 H HA -0.048 4.509 4.556 0.002 0.000 0.299 17 H C 2.128 177.285 175.328 -0.285 0.000 1.081 17 H CA 0.380 56.314 56.048 -0.190 0.000 1.345 17 H CB -0.711 28.997 29.762 -0.089 0.000 1.393 17 H HN 0.118 nan 8.280 nan 0.000 0.520 18 L N 1.214 122.373 121.223 -0.107 0.000 2.013 18 L HA -0.196 4.145 4.340 0.002 0.000 0.212 18 L C 2.632 179.312 176.870 -0.317 0.000 1.073 18 L CA 1.862 56.600 54.840 -0.171 0.000 0.753 18 L CB -0.521 41.486 42.059 -0.086 0.000 0.890 18 L HN 0.086 nan 8.230 nan 0.000 0.432 19 R N -0.757 119.434 120.500 -0.514 0.000 2.073 19 R HA -0.163 4.178 4.340 0.002 0.000 0.234 19 R C 2.480 178.554 176.300 -0.377 0.000 1.134 19 R CA 1.596 57.268 56.100 -0.713 0.000 0.952 19 R CB -0.237 29.464 30.300 -0.998 0.000 0.850 19 R HN 0.373 nan 8.270 nan 0.000 0.433 20 R N 0.187 120.524 120.500 -0.272 0.000 2.083 20 R HA -0.137 4.204 4.340 0.002 0.000 0.237 20 R C 2.391 178.529 176.300 -0.270 0.000 1.137 20 R CA 1.776 57.755 56.100 -0.202 0.000 0.951 20 R CB -0.366 29.857 30.300 -0.128 0.000 0.851 20 R HN 0.293 nan 8.270 nan 0.000 0.434 21 L N -0.562 120.442 121.223 -0.365 0.000 2.240 21 L HA -0.029 4.313 4.340 0.002 0.000 0.211 21 L C 2.434 179.110 176.870 -0.323 0.000 1.106 21 L CA 0.798 55.378 54.840 -0.434 0.000 0.793 21 L CB -0.229 41.520 42.059 -0.517 0.000 0.927 21 L HN 0.220 nan 8.230 nan 0.000 0.446 22 A N -0.497 122.170 122.820 -0.256 0.000 2.030 22 A HA -0.017 4.304 4.320 0.002 0.000 0.215 22 A C 1.787 179.275 177.584 -0.159 0.000 1.164 22 A CA 0.902 52.825 52.037 -0.191 0.000 0.697 22 A CB -0.074 18.835 19.000 -0.152 0.000 0.827 22 A HN 0.360 nan 8.150 nan 0.000 0.457 23 N N -1.756 116.844 118.700 -0.166 0.000 2.273 23 N HA 0.064 4.805 4.740 0.002 0.000 0.192 23 N C 0.758 176.209 175.510 -0.098 0.000 1.132 23 N CA 1.343 54.322 53.050 -0.118 0.000 0.887 23 N CB 0.776 39.194 38.487 -0.115 0.000 1.048 23 N HN 0.392 nan 8.380 nan 0.000 0.490 24 T N -0.803 113.683 114.554 -0.113 0.000 3.115 24 T HA 0.217 4.568 4.350 0.002 0.000 0.256 24 T C 0.585 175.240 174.700 -0.075 0.000 0.970 24 T CA -0.021 62.035 62.100 -0.074 0.000 1.010 24 T CB 1.002 69.839 68.868 -0.051 0.000 1.151 24 T HN -0.237 nan 8.240 nan 0.000 0.479 25 V N 4.343 124.184 119.914 -0.121 0.000 2.461 25 V HA 0.511 4.632 4.120 0.002 0.000 0.275 25 V C 0.364 176.362 176.094 -0.159 0.000 1.047 25 V CA -0.852 61.376 62.300 -0.121 0.000 0.955 25 V CB 0.906 32.627 31.823 -0.168 0.000 0.988 25 V HN 0.555 nan 8.190 nan 0.000 0.471 26 S N 2.817 118.457 115.700 -0.100 0.000 2.617 26 S HA 0.741 5.212 4.470 0.002 0.000 0.283 26 S C 0.877 175.411 174.600 -0.110 0.000 1.189 26 S CA 0.088 58.226 58.200 -0.103 0.000 1.036 26 S CB 1.551 64.718 63.200 -0.054 0.000 1.014 26 S HN 2.064 nan 8.310 nan 0.000 0.522 27 G N -0.565 108.161 108.800 -0.123 0.000 2.141 27 G HA2 -0.126 3.835 3.960 0.002 0.000 0.231 27 G HA3 -0.126 3.835 3.960 0.002 0.000 0.231 27 G C -0.201 174.563 174.900 -0.226 0.000 0.984 27 G CA -0.003 45.035 45.100 -0.104 0.000 0.660 27 G HN 1.697 nan 8.290 nan 0.000 0.525 28 V N -0.082 119.613 119.914 -0.366 0.000 2.711 28 V HA 0.748 4.869 4.120 0.002 0.000 0.304 28 V C -0.705 175.181 176.094 -0.347 0.000 1.097 28 V CA -0.218 61.758 62.300 -0.541 0.000 0.906 28 V CB 1.855 32.886 31.823 -1.319 0.000 1.015 28 V HN 0.487 nan 8.190 nan 0.000 0.427 29 E N 4.779 124.839 120.200 -0.233 0.000 2.171 29 E HA 0.621 4.973 4.350 0.002 0.000 0.271 29 E C -1.412 175.110 176.600 -0.130 0.000 0.916 29 E CA -0.666 55.640 56.400 -0.156 0.000 0.774 29 E CB 2.174 31.820 29.700 -0.089 0.000 1.128 29 E HN 0.581 nan 8.360 nan 0.000 0.403 30 V N 5.831 125.673 119.914 -0.119 0.000 2.427 30 V HA 0.048 4.169 4.120 0.002 0.000 0.268 30 V C 0.995 177.076 176.094 -0.021 0.000 1.046 30 V CA 0.107 62.364 62.300 -0.071 0.000 0.970 30 V CB 0.957 32.730 31.823 -0.084 0.000 1.001 30 V HN 0.727 nan 8.190 nan 0.000 0.476 31 V N 2.346 122.270 119.914 0.017 0.000 3.604 31 V HA 0.762 4.883 4.120 0.002 0.000 0.277 31 V C 0.517 176.665 176.094 0.090 0.000 1.399 31 V CA 0.631 62.958 62.300 0.044 0.000 1.034 31 V CB 0.360 32.215 31.823 0.052 0.000 0.824 31 V HN 0.827 nan 8.190 nan 0.000 0.439 32 A N -0.475 122.410 122.820 0.109 0.000 2.520 32 A HA 0.858 5.179 4.320 0.002 0.000 0.298 32 A C -1.356 176.323 177.584 0.158 0.000 1.051 32 A CA -0.373 51.778 52.037 0.190 0.000 0.690 32 A CB 2.420 21.588 19.000 0.280 0.000 1.281 32 A HN 0.578 nan 8.150 nan 0.000 0.402 33 V N 0.278 120.306 119.914 0.190 0.000 3.078 33 V HA 0.779 4.900 4.120 0.002 0.000 0.311 33 V C -1.207 174.997 176.094 0.185 0.000 1.138 33 V CA -0.113 62.272 62.300 0.141 0.000 1.007 33 V CB 2.079 33.955 31.823 0.088 0.000 1.045 33 V HN 1.737 nan 8.190 nan 0.000 0.432 34 C N 4.119 123.507 119.300 0.146 0.000 2.947 34 C HA 0.658 5.119 4.460 0.002 0.000 0.401 34 C C -1.850 173.212 174.990 0.120 0.000 1.019 34 C CA -0.484 58.631 59.018 0.162 0.000 1.230 34 C CB 0.470 28.325 27.740 0.191 0.000 1.644 34 C HN 1.030 nan 8.230 nan 0.000 0.523 35 D N 3.854 124.320 120.400 0.110 0.000 2.661 35 D HA 0.329 4.970 4.640 0.002 0.000 0.228 35 D C 0.360 176.715 176.300 0.093 0.000 1.183 35 D CA -0.500 53.554 54.000 0.090 0.000 0.844 35 D CB 2.174 43.015 40.800 0.068 0.000 1.555 35 D HN 0.522 nan 8.370 nan 0.000 0.453 36 I N 1.764 122.386 120.570 0.088 0.000 2.761 36 I HA -0.012 4.159 4.170 0.002 0.000 0.261 36 I C 0.382 176.536 176.117 0.063 0.000 1.198 36 I CA 0.732 62.084 61.300 0.086 0.000 1.482 36 I CB 0.438 38.492 38.000 0.091 0.000 1.100 36 I HN 0.145 nan 8.210 nan 0.000 0.445 37 V N 1.699 121.644 119.914 0.053 0.000 2.498 37 V HA 0.232 4.353 4.120 0.002 0.000 0.279 37 V C 1.515 177.631 176.094 0.037 0.000 1.048 37 V CA 0.148 62.472 62.300 0.040 0.000 0.967 37 V CB 0.991 32.834 31.823 0.033 0.000 0.988 37 V HN 0.349 nan 8.190 nan 0.000 0.473 38 A N 4.934 127.772 122.820 0.030 0.000 1.870 38 A HA -0.172 4.149 4.320 0.002 0.000 0.219 38 A C 2.195 179.791 177.584 0.021 0.000 1.224 38 A CA 2.496 54.548 52.037 0.026 0.000 0.650 38 A CB -1.222 17.789 19.000 0.019 0.000 0.836 38 A HN 1.076 nan 8.150 nan 0.000 0.454 39 G N -1.870 106.939 108.800 0.016 0.000 2.511 39 G HA2 -0.060 3.901 3.960 0.002 0.000 0.217 39 G HA3 -0.060 3.901 3.960 0.002 0.000 0.217 39 G C 1.541 176.449 174.900 0.014 0.000 1.133 39 G CA 0.557 45.663 45.100 0.011 0.000 0.792 39 G HN 0.388 nan 8.290 nan 0.000 0.539 40 R N 0.982 121.495 120.500 0.021 0.000 2.154 40 R HA -0.227 4.114 4.340 0.002 0.000 0.236 40 R C 2.916 179.234 176.300 0.030 0.000 1.121 40 R CA 1.882 57.997 56.100 0.026 0.000 0.915 40 R CB -1.132 29.189 30.300 0.035 0.000 0.856 40 R HN 0.343 nan 8.270 nan 0.000 0.431 41 A N 0.657 123.501 122.820 0.040 0.000 1.845 41 A HA -0.232 4.089 4.320 0.002 0.000 0.215 41 A C 2.214 179.821 177.584 0.039 0.000 1.195 41 A CA 1.732 53.798 52.037 0.048 0.000 0.616 41 A CB -0.631 18.405 19.000 0.061 0.000 0.832 41 A HN 0.330 nan 8.150 nan 0.000 0.443 42 Q N 0.003 119.818 119.800 0.025 0.000 2.077 42 Q HA -0.157 4.185 4.340 0.002 0.000 0.206 42 Q C 2.042 178.046 176.000 0.006 0.000 0.989 42 Q CA 2.521 58.331 55.803 0.013 0.000 0.853 42 Q CB -0.792 27.948 28.738 0.002 0.000 0.907 42 Q HN 0.586 nan 8.270 nan 0.000 0.418 43 A N -0.139 122.682 122.820 0.001 0.000 1.986 43 A HA -0.142 4.179 4.320 0.002 0.000 0.220 43 A C 2.203 179.770 177.584 -0.028 0.000 1.171 43 A CA 2.192 54.220 52.037 -0.016 0.000 0.640 43 A CB -0.999 17.992 19.000 -0.015 0.000 0.811 43 A HN 0.536 nan 8.150 nan 0.000 0.451 44 A N -0.673 122.153 122.820 0.009 0.000 1.935 44 A HA 0.209 4.530 4.320 0.002 0.000 0.214 44 A C 2.070 179.712 177.584 0.097 0.000 1.178 44 A CA 0.911 52.973 52.037 0.041 0.000 0.640 44 A CB -0.463 18.608 19.000 0.118 0.000 0.825 44 A HN 0.424 nan 8.150 nan 0.000 0.447 45 L N -0.057 121.216 121.223 0.082 0.000 2.043 45 L HA -0.256 4.085 4.340 0.002 0.000 0.212 45 L C 2.041 178.937 176.870 0.043 0.000 1.075 45 L CA 1.642 56.529 54.840 0.078 0.000 0.752 45 L CB -0.708 41.376 42.059 0.042 0.000 0.891 45 L HN 0.342 nan 8.230 nan 0.000 0.432 46 D N -0.075 120.323 120.400 -0.003 0.000 2.097 46 D HA -0.190 4.452 4.640 0.002 0.000 0.197 46 D C 2.094 178.345 176.300 -0.083 0.000 0.984 46 D CA 1.047 55.026 54.000 -0.034 0.000 0.826 46 D CB -0.129 40.646 40.800 -0.042 0.000 0.973 46 D HN 0.197 nan 8.370 nan 0.000 0.460 47 K N -0.258 120.037 120.400 -0.174 0.000 2.089 47 K HA -0.202 4.120 4.320 0.002 0.000 0.210 47 K C 1.222 177.589 176.600 -0.389 0.000 1.048 47 K CA 1.344 57.402 56.287 -0.380 0.000 0.926 47 K CB -0.078 32.016 32.500 -0.676 0.000 0.714 47 K HN 0.221 nan 8.250 nan 0.000 0.448 48 Y N -0.932 119.355 120.300 -0.023 0.000 2.485 48 Y HA 0.357 4.909 4.550 0.002 0.000 0.260 48 Y C 0.538 176.423 175.900 -0.025 0.000 1.173 48 Y CA 0.074 58.158 58.100 -0.026 0.000 1.252 48 Y CB 0.605 39.046 38.460 -0.031 0.000 1.123 48 Y HN 0.161 nan 8.280 nan 0.000 0.524 49 A N 0.624 123.492 122.820 0.079 0.000 2.822 49 A HA -0.256 4.066 4.320 0.002 0.000 0.287 49 A C 0.001 177.614 177.584 0.049 0.000 1.479 49 A CA 0.572 52.636 52.037 0.045 0.000 0.779 49 A CB -2.592 16.427 19.000 0.030 0.000 1.022 49 A HN 0.425 nan 8.150 nan 0.000 0.532 50 I N -0.275 120.336 120.570 0.067 0.000 2.331 50 I HA 0.290 4.461 4.170 0.002 0.000 0.292 50 I C 0.636 176.767 176.117 0.023 0.000 0.998 50 I CA -0.223 61.101 61.300 0.041 0.000 1.267 50 I CB 1.412 39.442 38.000 0.051 0.000 1.386 50 I HN 0.387 nan 8.210 nan 0.000 0.476 51 E N 5.379 125.584 120.200 0.008 0.000 2.046 51 E HA 0.588 4.940 4.350 0.002 0.000 0.279 51 E C -0.819 175.784 176.600 0.004 0.000 0.989 51 E CA -0.254 56.148 56.400 0.003 0.000 0.798 51 E CB 1.062 30.761 29.700 -0.002 0.000 1.086 51 E HN 0.700 nan 8.360 nan 0.000 0.399 52 A N 3.829 126.654 122.820 0.008 0.000 2.498 52 A HA 0.496 4.817 4.320 0.002 0.000 0.298 52 A C -0.960 176.626 177.584 0.003 0.000 1.075 52 A CA -1.090 50.958 52.037 0.018 0.000 0.714 52 A CB 1.017 20.037 19.000 0.034 0.000 1.299 52 A HN 0.571 nan 8.150 nan 0.000 0.407 53 K N 0.855 121.258 120.400 0.006 0.000 2.270 53 K HA 0.460 4.781 4.320 0.002 0.000 0.276 53 K C -1.195 175.347 176.600 -0.097 0.000 1.023 53 K CA -0.369 55.867 56.287 -0.085 0.000 0.955 53 K CB 0.865 33.289 32.500 -0.127 0.000 0.975 53 K HN 0.500 nan 8.250 nan 0.000 0.471 54 D N 1.955 122.228 120.400 -0.213 0.000 2.391 54 D HA 0.250 4.891 4.640 0.002 0.000 0.245 54 D C -1.662 174.503 176.300 -0.225 0.000 1.069 54 D CA -0.492 53.445 54.000 -0.106 0.000 0.831 54 D CB 0.605 41.377 40.800 -0.048 0.000 1.204 54 D HN 0.444 nan 8.370 nan 0.000 0.503 55 Y N 2.476 122.803 120.300 0.045 0.000 2.409 55 Y HA 0.353 4.904 4.550 0.002 0.000 0.343 55 Y C 1.308 177.244 175.900 0.059 0.000 0.973 55 Y CA -0.900 57.229 58.100 0.050 0.000 1.064 55 Y CB 1.815 40.309 38.460 0.058 0.000 1.207 55 Y HN 0.326 nan 8.280 nan 0.000 0.452 56 N N 0.378 119.199 118.700 0.201 0.000 2.333 56 N HA -0.089 4.652 4.740 0.002 0.000 0.178 56 N C -0.432 175.174 175.510 0.160 0.000 1.018 56 N CA 0.860 53.998 53.050 0.147 0.000 0.882 56 N CB 0.318 38.862 38.487 0.096 0.000 0.984 56 N HN 0.630 nan 8.380 nan 0.000 0.434 57 D N -0.011 120.486 120.400 0.162 0.000 2.256 57 D HA 0.026 4.667 4.640 0.002 0.000 0.240 57 D C 0.861 177.213 176.300 0.086 0.000 1.062 57 D CA -0.664 53.402 54.000 0.110 0.000 0.832 57 D CB 1.140 41.975 40.800 0.057 0.000 1.135 57 D HN 0.131 nan 8.370 nan 0.000 0.484 58 Y N 2.871 123.203 120.300 0.054 0.000 2.333 58 Y HA -0.157 4.394 4.550 0.002 0.000 0.290 58 Y C 1.672 177.494 175.900 -0.131 0.000 1.144 58 Y CA 1.287 59.352 58.100 -0.058 0.000 1.228 58 Y CB -0.849 37.549 38.460 -0.103 0.000 0.985 58 Y HN 0.477 nan 8.280 nan 0.000 0.542 59 H N 0.779 119.555 119.070 -0.491 0.000 2.353 59 H HA -0.159 4.398 4.556 0.002 0.000 0.298 59 H C 1.617 176.822 175.328 -0.204 0.000 1.103 59 H CA 2.117 57.965 56.048 -0.333 0.000 1.293 59 H CB -0.228 29.314 29.762 -0.366 0.000 1.372 59 H HN 0.448 nan 8.280 nan 0.000 0.501 60 D N 0.177 120.522 120.400 -0.093 0.000 2.178 60 D HA -0.116 4.525 4.640 0.002 0.000 0.202 60 D C 2.280 178.185 176.300 -0.659 0.000 0.974 60 D CA 0.476 54.360 54.000 -0.193 0.000 0.841 60 D CB -0.405 40.423 40.800 0.046 0.000 0.953 60 D HN 0.310 nan 8.370 nan 0.000 0.478 61 L N 0.697 121.419 121.223 -0.835 0.000 1.989 61 L HA -0.165 4.176 4.340 0.002 0.000 0.211 61 L C 2.342 179.010 176.870 -0.337 0.000 1.071 61 L CA 1.197 55.535 54.840 -0.837 0.000 0.749 61 L CB -0.164 41.681 42.059 -0.356 0.000 0.890 61 L HN -0.084 nan 8.230 nan 0.000 0.431 62 I N 0.174 120.645 120.570 -0.166 0.000 2.286 62 I HA -0.292 3.880 4.170 0.002 0.000 0.248 62 I C 1.899 177.982 176.117 -0.057 0.000 1.115 62 I CA 1.078 62.342 61.300 -0.059 0.000 1.392 62 I CB -0.506 37.493 38.000 -0.001 0.000 1.065 62 I HN 0.381 nan 8.210 nan 0.000 0.418 63 N N 0.507 119.159 118.700 -0.079 0.000 2.381 63 N HA -0.120 4.621 4.740 0.002 0.000 0.182 63 N C 0.518 176.005 175.510 -0.038 0.000 1.025 63 N CA 0.632 53.657 53.050 -0.041 0.000 0.888 63 N CB -0.622 37.850 38.487 -0.024 0.000 0.965 63 N HN 0.301 nan 8.380 nan 0.000 0.438 64 D N 1.168 121.511 120.400 -0.095 0.000 2.451 64 D HA -0.018 4.623 4.640 0.002 0.000 0.254 64 D C 0.725 177.035 176.300 0.017 0.000 1.204 64 D CA 0.321 54.308 54.000 -0.021 0.000 0.896 64 D CB 0.618 41.394 40.800 -0.039 0.000 1.136 64 D HN 0.039 nan 8.370 nan 0.000 0.499 65 K N 2.593 123.017 120.400 0.040 0.000 2.209 65 K HA -0.137 4.184 4.320 0.002 0.000 0.204 65 K C 1.039 177.669 176.600 0.051 0.000 1.048 65 K CA 0.997 57.309 56.287 0.042 0.000 0.940 65 K CB 0.108 32.632 32.500 0.040 0.000 0.729 65 K HN 0.460 nan 8.250 nan 0.000 0.451 66 D N 0.664 121.101 120.400 0.061 0.000 2.133 66 D HA -0.116 4.525 4.640 0.002 0.000 0.195 66 D C 0.120 176.460 176.300 0.067 0.000 0.997 66 D CA 0.804 54.843 54.000 0.065 0.000 0.840 66 D CB 0.024 40.873 40.800 0.081 0.000 0.947 66 D HN -0.125 nan 8.370 nan 0.000 0.452 67 V N 1.492 121.445 119.914 0.065 0.000 2.421 67 V HA 0.011 4.132 4.120 0.002 0.000 0.271 67 V C 1.038 177.184 176.094 0.087 0.000 1.031 67 V CA 0.494 62.837 62.300 0.072 0.000 1.032 67 V CB 0.929 32.778 31.823 0.043 0.000 1.009 67 V HN 0.097 nan 8.190 nan 0.000 0.477 68 E N 3.089 123.359 120.200 0.117 0.000 2.244 68 E HA 0.149 4.500 4.350 0.002 0.000 0.196 68 E C -0.146 176.584 176.600 0.217 0.000 0.939 68 E CA 0.314 56.804 56.400 0.151 0.000 0.884 68 E CB 0.918 30.706 29.700 0.146 0.000 0.850 68 E HN 0.556 nan 8.360 nan 0.000 0.481 69 V N 1.969 122.025 119.914 0.236 0.000 2.540 69 V HA 0.287 4.408 4.120 0.002 0.000 0.302 69 V C -0.430 175.820 176.094 0.261 0.000 1.035 69 V CA -0.889 61.596 62.300 0.309 0.000 0.873 69 V CB 1.966 34.028 31.823 0.398 0.000 0.992 69 V HN -0.131 nan 8.190 nan 0.000 0.428 70 V N 6.115 126.175 119.914 0.243 0.000 2.394 70 V HA 0.516 4.637 4.120 0.002 0.000 0.282 70 V C -0.196 176.018 176.094 0.199 0.000 1.031 70 V CA -0.349 62.056 62.300 0.176 0.000 0.881 70 V CB 1.592 33.481 31.823 0.111 0.000 0.982 70 V HN 0.691 nan 8.190 nan 0.000 0.451 71 I N 5.913 126.587 120.570 0.174 0.000 2.362 71 I HA 0.473 4.644 4.170 0.002 0.000 0.289 71 I C -0.452 175.737 176.117 0.120 0.000 0.994 71 I CA -0.264 61.155 61.300 0.197 0.000 1.158 71 I CB 1.618 39.729 38.000 0.186 0.000 1.315 71 I HN 0.434 nan 8.210 nan 0.000 0.451 72 I N 6.023 126.644 120.570 0.085 0.000 2.330 72 I HA 0.256 4.427 4.170 0.002 0.000 0.286 72 I C 0.410 176.512 176.117 -0.026 0.000 1.025 72 I CA -0.102 61.172 61.300 -0.045 0.000 1.197 72 I CB 1.118 38.987 38.000 -0.219 0.000 1.358 72 I HN 0.641 nan 8.210 nan 0.000 0.467 73 T N 1.021 115.600 114.554 0.042 0.000 3.170 73 T HA 0.453 4.804 4.350 0.002 0.000 0.288 73 T C 0.489 175.249 174.700 0.100 0.000 0.992 73 T CA -0.384 61.777 62.100 0.102 0.000 0.909 73 T CB 0.439 69.386 68.868 0.131 0.000 1.133 73 T HN 0.495 nan 8.240 nan 0.000 0.530 74 A N 1.565 124.438 122.820 0.089 0.000 2.280 74 A HA 0.708 5.029 4.320 0.002 0.000 0.268 74 A C 0.657 178.339 177.584 0.164 0.000 1.111 74 A CA -0.507 51.588 52.037 0.098 0.000 0.814 74 A CB 0.033 19.058 19.000 0.042 0.000 1.093 74 A HN 0.389 nan 8.150 nan 0.000 0.498 75 S N 0.058 115.797 115.700 0.065 0.000 2.558 75 S HA -0.037 4.434 4.470 0.002 0.000 0.288 75 S C 1.301 175.804 174.600 -0.161 0.000 1.318 75 S CA 0.311 58.498 58.200 -0.021 0.000 1.056 75 S CB -0.020 63.160 63.200 -0.033 0.000 0.853 75 S HN 0.726 nan 8.310 nan 0.000 0.505 76 N N 2.149 120.605 118.700 -0.408 0.000 2.069 76 N HA -0.224 4.517 4.740 0.002 0.000 0.196 76 N C 1.671 176.916 175.510 -0.442 0.000 1.024 76 N CA 1.494 54.076 53.050 -0.780 0.000 0.869 76 N CB -0.159 38.023 38.487 -0.509 0.000 1.035 76 N HN 0.692 nan 8.380 nan 0.000 0.434 77 E N 1.035 121.097 120.200 -0.230 0.000 2.209 77 E HA -0.166 4.185 4.350 0.002 0.000 0.196 77 E C 1.669 178.221 176.600 -0.079 0.000 0.993 77 E CA 1.173 57.494 56.400 -0.133 0.000 0.819 77 E CB -0.323 29.325 29.700 -0.088 0.000 0.745 77 E HN 0.482 nan 8.360 nan 0.000 0.477 78 A N 1.098 123.881 122.820 -0.062 0.000 2.123 78 A HA -0.047 4.274 4.320 0.002 0.000 0.214 78 A C 1.856 179.433 177.584 -0.012 0.000 1.152 78 A CA 0.501 52.512 52.037 -0.042 0.000 0.728 78 A CB -0.751 18.217 19.000 -0.054 0.000 0.814 78 A HN 0.326 nan 8.150 nan 0.000 0.464 79 H N -0.283 118.714 119.070 -0.122 0.000 2.289 79 H HA -0.194 4.363 4.556 0.002 0.000 0.296 79 H C 2.599 177.862 175.328 -0.109 0.000 1.091 79 H CA 1.116 57.093 56.048 -0.118 0.000 1.274 79 H CB 0.061 29.765 29.762 -0.096 0.000 1.364 79 H HN 0.568 nan 8.280 nan 0.000 0.490 80 A N 1.199 124.057 122.820 0.063 0.000 1.858 80 A HA -0.208 4.113 4.320 0.002 0.000 0.216 80 A C 1.969 179.558 177.584 0.008 0.000 1.190 80 A CA 2.004 54.058 52.037 0.028 0.000 0.617 80 A CB -0.443 18.574 19.000 0.028 0.000 0.827 80 A HN 0.336 nan 8.150 nan 0.000 0.443 81 D N -0.339 120.063 120.400 0.002 0.000 2.116 81 D HA -0.127 4.514 4.640 0.002 0.000 0.193 81 D C 2.058 178.336 176.300 -0.036 0.000 0.998 81 D CA 1.574 55.596 54.000 0.038 0.000 0.836 81 D CB -0.462 40.395 40.800 0.096 0.000 0.951 81 D HN 0.204 nan 8.370 nan 0.000 0.449 82 V N 1.074 120.817 119.914 -0.285 0.000 2.307 82 V HA -0.211 3.910 4.120 0.002 0.000 0.245 82 V C 2.464 178.486 176.094 -0.119 0.000 1.045 82 V CA 1.744 63.794 62.300 -0.417 0.000 1.024 82 V CB -0.826 30.656 31.823 -0.568 0.000 0.651 82 V HN 0.194 nan 8.190 nan 0.000 0.449 83 A N 0.042 122.811 122.820 -0.085 0.000 1.865 83 A HA -0.188 4.133 4.320 0.002 0.000 0.217 83 A C 2.409 179.999 177.584 0.011 0.000 1.191 83 A CA 2.275 54.295 52.037 -0.028 0.000 0.623 83 A CB -0.903 18.081 19.000 -0.026 0.000 0.826 83 A HN 0.309 nan 8.150 nan 0.000 0.444 84 V N 0.013 119.941 119.914 0.023 0.000 2.278 84 V HA -0.339 3.782 4.120 0.002 0.000 0.251 84 V C 3.051 179.177 176.094 0.054 0.000 1.062 84 V CA 2.281 64.606 62.300 0.041 0.000 1.038 84 V CB -1.371 30.484 31.823 0.053 0.000 0.646 84 V HN 0.650 nan 8.190 nan 0.000 0.447 85 A N -0.520 122.346 122.820 0.077 0.000 1.972 85 A HA -0.068 4.253 4.320 0.002 0.000 0.219 85 A C 2.344 179.964 177.584 0.060 0.000 1.169 85 A CA 2.139 54.231 52.037 0.092 0.000 0.635 85 A CB -0.579 18.493 19.000 0.119 0.000 0.810 85 A HN 0.606 nan 8.150 nan 0.000 0.446 86 A N -0.278 122.569 122.820 0.046 0.000 1.855 86 A HA 0.135 4.456 4.320 0.002 0.000 0.213 86 A C 2.109 179.708 177.584 0.024 0.000 1.195 86 A CA 1.121 53.181 52.037 0.039 0.000 0.610 86 A CB -0.587 18.439 19.000 0.044 0.000 0.837 86 A HN 0.419 nan 8.150 nan 0.000 0.444 87 L N -0.020 121.215 121.223 0.020 0.000 2.013 87 L HA -0.271 4.070 4.340 0.002 0.000 0.212 87 L C 2.286 179.155 176.870 -0.001 0.000 1.073 87 L CA 1.911 56.752 54.840 0.002 0.000 0.753 87 L CB -0.793 41.274 42.059 0.014 0.000 0.890 87 L HN 0.500 nan 8.230 nan 0.000 0.432 88 N N -0.303 118.406 118.700 0.015 0.000 2.289 88 N HA -0.121 4.620 4.740 0.002 0.000 0.184 88 N C 1.427 176.945 175.510 0.012 0.000 1.016 88 N CA 0.815 53.874 53.050 0.015 0.000 0.872 88 N CB -0.095 38.410 38.487 0.031 0.000 0.973 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 A N 0.571 123.401 122.820 0.016 0.000 2.337 89 A HA 0.131 4.452 4.320 0.002 0.000 0.227 89 A C 0.676 178.261 177.584 0.000 0.000 1.259 89 A CA -0.103 51.943 52.037 0.014 0.000 0.870 89 A CB -0.375 18.639 19.000 0.023 0.000 0.927 89 A HN 0.430 nan 8.150 nan 0.000 0.497 90 N N -1.178 117.511 118.700 -0.019 0.000 2.741 90 N HA -0.139 4.603 4.740 0.002 0.000 0.251 90 N C -0.602 174.860 175.510 -0.080 0.000 1.112 90 N CA 1.157 54.174 53.050 -0.054 0.000 0.750 90 N CB -0.759 37.707 38.487 -0.035 0.000 1.119 90 N HN 0.439 nan 8.380 nan 0.000 0.561 91 K N 0.433 120.809 120.400 -0.041 0.000 2.110 91 K HA 0.253 4.574 4.320 0.002 0.000 0.263 91 K C -0.098 176.491 176.600 -0.019 0.000 0.975 91 K CA -0.427 55.863 56.287 0.004 0.000 0.895 91 K CB 0.529 33.074 32.500 0.074 0.000 1.060 91 K HN 0.102 nan 8.250 nan 0.000 0.448 92 Y N 0.066 120.423 120.300 0.096 0.000 2.426 92 Y HA 0.107 4.658 4.550 0.002 0.000 0.344 92 Y C 0.635 176.655 175.900 0.198 0.000 1.256 92 Y CA -0.047 58.136 58.100 0.140 0.000 1.451 92 Y CB 0.736 39.255 38.460 0.098 0.000 1.342 92 Y HN 0.086 nan 8.280 nan 0.000 0.600 93 V N 3.689 123.860 119.914 0.427 0.000 2.569 93 V HA 0.211 4.332 4.120 0.002 0.000 0.301 93 V C -1.224 175.005 176.094 0.225 0.000 1.044 93 V CA -1.016 61.447 62.300 0.272 0.000 0.874 93 V CB 1.489 33.386 31.823 0.123 0.000 1.002 93 V HN 0.509 nan 8.190 nan 0.000 0.424 94 F N 5.177 125.101 119.950 -0.044 0.000 2.427 94 F HA 0.721 5.249 4.527 0.001 0.000 0.346 94 F C -0.124 175.563 175.800 -0.187 0.000 1.120 94 F CA -0.564 57.228 58.000 -0.346 0.000 1.033 94 F CB 1.156 39.809 39.000 -0.577 0.000 1.126 94 F HN 0.614 nan 8.300 nan 0.000 0.462 95 C N 7.345 126.386 119.300 -0.431 0.000 2.441 95 C HA 0.489 4.950 4.460 0.002 0.000 0.318 95 C C -0.245 174.511 174.990 -0.390 0.000 1.222 95 C CA -0.612 58.213 59.018 -0.321 0.000 1.474 95 C CB 0.523 28.060 27.740 -0.339 0.000 2.125 95 C HN 0.822 nan 8.230 nan 0.000 0.479 96 E N 2.813 122.903 120.200 -0.183 0.000 2.398 96 E HA 0.128 4.479 4.350 0.002 0.000 0.263 96 E C -0.068 176.427 176.600 -0.175 0.000 1.046 96 E CA 0.213 56.571 56.400 -0.069 0.000 0.908 96 E CB 0.869 30.636 29.700 0.111 0.000 0.963 96 E HN 0.759 nan 8.360 nan 0.000 0.431 97 K N 2.838 123.054 120.400 -0.307 0.000 2.414 97 K HA 0.169 4.490 4.320 0.002 0.000 0.272 97 K C -2.318 174.191 176.600 -0.152 0.000 0.993 97 K CA -0.895 55.090 56.287 -0.503 0.000 0.964 97 K CB -0.233 31.596 32.500 -1.119 0.000 0.925 97 K HN 0.104 nan 8.250 nan 0.000 0.487 98 P HA 0.006 nan 4.420 nan 0.000 0.278 98 P C 0.320 177.604 177.300 -0.026 0.000 1.258 98 P CA -0.735 62.273 63.100 -0.153 0.000 0.811 98 P CB 0.801 32.457 31.700 -0.073 0.000 1.063 99 L N 0.692 121.896 121.223 -0.031 0.000 1.989 99 L HA 0.068 4.409 4.340 0.002 0.000 0.211 99 L C 0.634 177.575 176.870 0.117 0.000 1.071 99 L CA 2.348 57.206 54.840 0.030 0.000 0.749 99 L CB -1.185 40.881 42.059 0.011 0.000 0.890 99 L HN 0.678 nan 8.230 nan 0.000 0.431 100 A N -3.724 119.103 122.820 0.011 0.000 2.597 100 A HA 0.476 4.797 4.320 0.002 0.000 0.292 100 A C 0.540 178.051 177.584 -0.123 0.000 1.057 100 A CA -0.033 51.968 52.037 -0.059 0.000 0.674 100 A CB 0.098 19.087 19.000 -0.018 0.000 1.278 100 A HN -0.142 nan 8.150 nan 0.000 0.416 101 V N 0.647 120.446 119.914 -0.191 0.000 2.307 101 V HA -0.044 4.077 4.120 0.002 0.000 0.245 101 V C 1.675 177.656 176.094 -0.187 0.000 1.045 101 V CA 2.507 64.653 62.300 -0.257 0.000 1.024 101 V CB -0.675 30.927 31.823 -0.368 0.000 0.651 101 V HN 1.125 nan 8.190 nan 0.000 0.449 102 T N -1.904 112.571 114.554 -0.133 0.000 2.889 102 T HA 0.570 4.921 4.350 0.002 0.000 0.291 102 T C 1.178 175.832 174.700 -0.076 0.000 0.995 102 T CA 0.001 62.044 62.100 -0.095 0.000 1.092 102 T CB 1.738 70.570 68.868 -0.060 0.000 0.954 102 T HN 0.249 nan 8.240 nan 0.000 0.506 103 A N 2.916 125.671 122.820 -0.109 0.000 1.903 103 A HA 0.007 4.328 4.320 0.002 0.000 0.219 103 A C 2.642 180.300 177.584 0.124 0.000 1.191 103 A CA 2.187 54.158 52.037 -0.110 0.000 0.638 103 A CB -1.539 17.349 19.000 -0.186 0.000 0.823 103 A HN 1.342 nan 8.150 nan 0.000 0.451 104 A N -0.661 122.205 122.820 0.075 0.000 1.933 104 A HA -0.188 4.133 4.320 0.002 0.000 0.218 104 A C 1.819 179.445 177.584 0.071 0.000 1.175 104 A CA 1.960 54.048 52.037 0.085 0.000 0.628 104 A CB -0.544 18.484 19.000 0.047 0.000 0.814 104 A HN 0.472 nan 8.150 nan 0.000 0.444 105 D N -0.671 119.755 120.400 0.042 0.000 2.149 105 D HA -0.085 4.556 4.640 0.002 0.000 0.201 105 D C 1.986 178.321 176.300 0.059 0.000 0.972 105 D CA 1.127 55.147 54.000 0.034 0.000 0.835 105 D CB -0.421 40.380 40.800 0.001 0.000 0.966 105 D HN 0.458 nan 8.370 nan 0.000 0.476 106 C N 0.488 119.843 119.300 0.091 0.000 2.425 106 C HA -0.090 4.371 4.460 0.002 0.000 0.277 106 C C 2.652 177.731 174.990 0.149 0.000 1.280 106 C CA 0.368 59.472 59.018 0.142 0.000 1.744 106 C CB -0.842 27.033 27.740 0.225 0.000 1.989 106 C HN 0.410 nan 8.230 nan 0.000 0.491 107 Q N 0.318 120.215 119.800 0.161 0.000 2.084 107 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 107 Q C 2.409 178.436 176.000 0.045 0.000 0.978 107 Q CA 1.460 57.303 55.803 0.066 0.000 0.844 107 Q CB -0.149 28.633 28.738 0.074 0.000 0.898 107 Q HN 0.658 nan 8.270 nan 0.000 0.426 108 R N -0.421 120.110 120.500 0.051 0.000 2.120 108 R HA -0.093 4.248 4.340 0.002 0.000 0.234 108 R C 2.194 178.515 176.300 0.035 0.000 1.123 108 R CA 1.126 57.248 56.100 0.036 0.000 0.975 108 R CB -0.189 30.133 30.300 0.037 0.000 0.866 108 R HN 0.093 nan 8.270 nan 0.000 0.446 109 V N 1.045 120.987 119.914 0.048 0.000 2.407 109 V HA -0.161 3.960 4.120 0.002 0.000 0.245 109 V C 2.193 178.326 176.094 0.065 0.000 1.041 109 V CA 1.408 63.739 62.300 0.052 0.000 1.040 109 V CB -0.297 31.559 31.823 0.055 0.000 0.671 109 V HN 0.237 nan 8.190 nan 0.000 0.455 110 I N 0.117 120.734 120.570 0.079 0.000 2.163 110 I HA -0.311 3.860 4.170 0.002 0.000 0.243 110 I C 2.560 178.680 176.117 0.004 0.000 1.085 110 I CA 1.880 63.247 61.300 0.112 0.000 1.347 110 I CB -0.321 37.748 38.000 0.115 0.000 1.044 110 I HN 0.386 nan 8.210 nan 0.000 0.408 111 E N 0.650 120.841 120.200 -0.015 0.000 2.077 111 E HA -0.226 4.125 4.350 0.002 0.000 0.193 111 E C 2.312 178.874 176.600 -0.063 0.000 0.989 111 E CA 1.370 57.737 56.400 -0.055 0.000 0.800 111 E CB -0.219 29.464 29.700 -0.028 0.000 0.746 111 E HN 0.526 nan 8.360 nan 0.000 0.452 112 A N 1.080 123.886 122.820 -0.024 0.000 1.933 112 A HA -0.272 4.049 4.320 0.002 0.000 0.218 112 A C 2.054 179.616 177.584 -0.037 0.000 1.175 112 A CA 1.721 53.747 52.037 -0.019 0.000 0.628 112 A CB -0.432 18.574 19.000 0.010 0.000 0.814 112 A HN 0.274 nan 8.150 nan 0.000 0.444 113 E N -0.520 119.659 120.200 -0.034 0.000 2.107 113 E HA -0.205 4.146 4.350 0.002 0.000 0.191 113 E C 2.143 178.632 176.600 -0.186 0.000 0.982 113 E CA 1.122 57.510 56.400 -0.020 0.000 0.809 113 E CB -0.122 29.649 29.700 0.117 0.000 0.756 113 E HN 0.763 nan 8.360 nan 0.000 0.459 114 Q N 0.170 119.706 119.800 -0.440 0.000 2.123 114 Q HA -0.091 4.250 4.340 0.002 0.000 0.199 114 Q C 2.009 177.839 176.000 -0.284 0.000 0.966 114 Q CA 0.934 56.292 55.803 -0.742 0.000 0.845 114 Q CB 0.075 28.337 28.738 -0.794 0.000 0.907 114 Q HN 0.142 nan 8.270 nan 0.000 0.439 115 K N 0.635 120.936 120.400 -0.166 0.000 2.286 115 K HA -0.129 4.192 4.320 0.002 0.000 0.203 115 K C 1.443 178.018 176.600 -0.042 0.000 1.045 115 K CA 0.812 57.050 56.287 -0.081 0.000 0.935 115 K CB -0.092 32.373 32.500 -0.057 0.000 0.737 115 K HN 0.268 nan 8.250 nan 0.000 0.460 116 N N -0.089 118.593 118.700 -0.030 0.000 2.446 116 N HA -0.057 4.684 4.740 0.002 0.000 0.179 116 N C 0.946 176.488 175.510 0.055 0.000 1.054 116 N CA 0.838 53.890 53.050 0.003 0.000 0.905 116 N CB 0.542 39.025 38.487 -0.007 0.000 0.973 116 N HN 0.331 nan 8.380 nan 0.000 0.448 117 G N 1.547 110.419 108.800 0.120 0.000 2.168 117 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 117 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 117 G C 0.094 175.139 174.900 0.243 0.000 0.997 117 G CA 0.466 45.700 45.100 0.223 0.000 0.708 117 G HN 0.351 nan 8.290 nan 0.000 0.520 118 K N -0.652 119.921 120.400 0.288 0.000 2.565 118 K HA 0.450 4.771 4.320 0.002 0.000 0.251 118 K C 0.525 177.196 176.600 0.118 0.000 0.956 118 K CA -0.957 55.363 56.287 0.056 0.000 0.809 118 K CB 1.608 34.117 32.500 0.016 0.000 1.267 118 K HN 0.210 nan 8.250 nan 0.000 0.438 122 Q N 3.530 123.321 119.800 -0.016 0.000 2.375 122 Q HA 0.766 5.107 4.340 0.002 0.000 0.271 122 Q C -1.695 173.908 176.000 -0.661 0.000 1.074 122 Q CA -0.802 54.850 55.803 -0.252 0.000 0.808 122 Q CB 2.183 30.752 28.738 -0.283 0.000 1.327 122 Q HN 0.679 nan 8.270 nan 0.000 0.441 123 I N 2.013 122.275 120.570 -0.514 0.000 2.460 123 I HA 0.314 4.485 4.170 0.002 0.000 0.298 123 I C 1.051 176.772 176.117 -0.660 0.000 0.989 123 I CA -0.560 60.379 61.300 -0.603 0.000 1.173 123 I CB 1.318 39.145 38.000 -0.287 0.000 1.338 123 I HN 0.939 nan 8.210 nan 0.000 0.456 124 G N 4.730 113.108 108.800 -0.702 0.000 3.397 124 G HA2 0.125 4.086 3.960 0.002 0.000 0.248 124 G HA3 0.125 4.086 3.960 0.002 0.000 0.248 124 G C 0.182 174.986 174.900 -0.160 0.000 1.284 124 G CA -0.046 44.875 45.100 -0.298 0.000 1.570 124 G HN 0.280 nan 8.290 nan 0.000 0.587 128 R N 0.267 120.387 120.500 -0.634 0.000 2.237 128 R HA 0.009 4.350 4.340 0.002 0.000 0.219 128 R C 0.705 176.563 176.300 -0.736 0.000 1.080 128 R CA 1.237 56.667 56.100 -1.116 0.000 0.995 128 R CB -0.002 29.289 30.300 -1.682 0.000 0.875 128 R HN 0.227 nan 8.270 nan 0.000 0.462 129 Y N -0.044 120.118 120.300 -0.230 0.000 2.458 129 Y HA 0.091 4.642 4.550 0.001 0.000 0.256 129 Y C 0.238 176.160 175.900 0.037 0.000 1.159 129 Y CA -0.810 57.254 58.100 -0.061 0.000 1.261 129 Y CB 0.245 38.671 38.460 -0.056 0.000 1.119 129 Y HN -0.010 nan 8.280 nan 0.000 0.524 130 D N 0.677 121.187 120.400 0.183 0.000 2.425 130 D HA 0.015 4.656 4.640 0.002 0.000 0.247 130 D C 0.899 177.366 176.300 0.278 0.000 1.147 130 D CA 0.195 54.372 54.000 0.294 0.000 0.879 130 D CB 0.978 42.077 40.800 0.498 0.000 1.179 130 D HN 0.066 nan 8.370 nan 0.000 0.456 131 K N 2.406 122.936 120.400 0.215 0.000 2.103 131 K HA -0.098 4.223 4.320 0.002 0.000 0.207 131 K C 1.998 178.687 176.600 0.149 0.000 1.048 131 K CA 1.182 57.569 56.287 0.166 0.000 0.930 131 K CB -0.044 32.528 32.500 0.119 0.000 0.716 131 K HN 0.628 nan 8.250 nan 0.000 0.444 132 G N 0.061 108.942 108.800 0.134 0.000 2.402 132 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 132 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 132 G C 1.146 176.073 174.900 0.045 0.000 1.162 132 G CA 0.595 45.723 45.100 0.046 0.000 0.777 132 G HN 0.210 nan 8.290 nan 0.000 0.539 133 Y N 0.438 120.838 120.300 0.166 0.000 2.274 133 Y HA -0.056 4.495 4.550 0.001 0.000 0.290 133 Y C 2.987 179.043 175.900 0.260 0.000 1.145 133 Y CA 0.758 58.990 58.100 0.220 0.000 1.203 133 Y CB -0.236 38.378 38.460 0.256 0.000 0.984 133 Y HN 0.056 nan 8.280 nan 0.000 0.533 134 V N -0.318 119.823 119.914 0.378 0.000 2.307 134 V HA -0.313 3.808 4.120 0.002 0.000 0.245 134 V C 2.326 178.510 176.094 0.149 0.000 1.045 134 V CA 2.038 64.513 62.300 0.291 0.000 1.024 134 V CB -0.623 31.333 31.823 0.221 0.000 0.651 134 V HN 0.381 nan 8.190 nan 0.000 0.449 135 Q N -0.603 119.263 119.800 0.110 0.000 2.045 135 Q HA -0.284 4.057 4.340 0.002 0.000 0.206 135 Q C 2.299 178.312 176.000 0.022 0.000 0.991 135 Q CA 2.279 58.113 55.803 0.051 0.000 0.851 135 Q CB -0.260 28.497 28.738 0.033 0.000 0.911 135 Q HN 0.507 nan 8.270 nan 0.000 0.418 136 L N 1.264 122.499 121.223 0.021 0.000 2.012 136 L HA -0.222 4.120 4.340 0.002 0.000 0.210 136 L C 2.280 179.123 176.870 -0.045 0.000 1.073 136 L CA 2.192 57.024 54.840 -0.013 0.000 0.748 136 L CB -0.694 41.358 42.059 -0.013 0.000 0.891 136 L HN 0.123 nan 8.230 nan 0.000 0.431 137 K N 0.108 120.469 120.400 -0.065 0.000 2.020 137 K HA -0.214 4.107 4.320 0.002 0.000 0.212 137 K C 1.857 178.359 176.600 -0.163 0.000 1.050 137 K CA 2.375 58.518 56.287 -0.240 0.000 0.929 137 K CB -0.558 31.685 32.500 -0.430 0.000 0.714 137 K HN 0.584 nan 8.250 nan 0.000 0.443 138 N N -0.314 118.339 118.700 -0.078 0.000 2.166 138 N HA -0.090 4.651 4.740 0.002 0.000 0.186 138 N C 1.771 177.251 175.510 -0.051 0.000 1.019 138 N CA 1.396 54.415 53.050 -0.053 0.000 0.856 138 N CB -0.149 38.330 38.487 -0.012 0.000 0.993 138 N HN 0.149 nan 8.380 nan 0.000 0.426 139 I N 0.787 121.331 120.570 -0.044 0.000 2.179 139 I HA -0.259 3.912 4.170 0.002 0.000 0.242 139 I C 1.911 177.995 176.117 -0.053 0.000 1.088 139 I CA 1.080 62.357 61.300 -0.039 0.000 1.357 139 I CB -0.199 37.782 38.000 -0.031 0.000 1.051 139 I HN 0.127 nan 8.210 nan 0.000 0.409 140 I N 0.649 121.173 120.570 -0.076 0.000 2.113 140 I HA -0.319 3.852 4.170 0.002 0.000 0.238 140 I C 2.080 178.144 176.117 -0.089 0.000 1.070 140 I CA 1.560 62.808 61.300 -0.086 0.000 1.332 140 I CB -0.527 37.404 38.000 -0.115 0.000 1.044 140 I HN 0.196 nan 8.210 nan 0.000 0.402 141 D N 0.452 120.785 120.400 -0.112 0.000 2.228 141 D HA -0.172 4.469 4.640 0.002 0.000 0.203 141 D C 2.327 178.589 176.300 -0.064 0.000 0.988 141 D CA 1.740 55.681 54.000 -0.098 0.000 0.864 141 D CB -0.330 40.402 40.800 -0.112 0.000 0.928 141 D HN 0.405 nan 8.370 nan 0.000 0.469 142 S N -0.758 114.911 115.700 -0.052 0.000 2.474 142 S HA 0.068 4.539 4.470 0.002 0.000 0.235 142 S C 1.883 176.463 174.600 -0.032 0.000 0.997 142 S CA 1.142 59.321 58.200 -0.036 0.000 0.949 142 S CB -0.074 63.110 63.200 -0.028 0.000 0.766 142 S HN 0.359 nan 8.310 nan 0.000 0.517 143 G N 0.985 109.763 108.800 -0.037 0.000 2.179 143 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 143 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 143 G C 0.544 175.429 174.900 -0.025 0.000 0.977 143 G CA 0.565 45.646 45.100 -0.031 0.000 0.641 143 G HN 0.559 nan 8.290 nan 0.000 0.533 144 E N 0.090 120.276 120.200 -0.024 0.000 2.130 144 E HA -0.141 4.210 4.350 0.002 0.000 0.196 144 E C 2.481 179.071 176.600 -0.017 0.000 0.998 144 E CA 1.611 58.000 56.400 -0.019 0.000 0.806 144 E CB -0.165 29.524 29.700 -0.019 0.000 0.738 144 E HN 0.984 nan 8.360 nan 0.000 0.459 145 I N -3.704 116.855 120.570 -0.020 0.000 3.956 145 I HA 0.376 4.547 4.170 0.002 0.000 0.333 145 I C 0.848 176.955 176.117 -0.016 0.000 1.302 145 I CA 0.162 61.452 61.300 -0.016 0.000 1.122 145 I CB 0.460 38.450 38.000 -0.016 0.000 1.013 145 I HN 0.097 nan 8.210 nan 0.000 0.405 146 G N 2.222 111.010 108.800 -0.019 0.000 2.750 146 G HA2 -0.338 3.623 3.960 0.002 0.000 0.228 146 G HA3 -0.338 3.623 3.960 0.002 0.000 0.228 146 G C -0.347 174.541 174.900 -0.021 0.000 1.367 146 G CA 0.057 45.146 45.100 -0.019 0.000 0.871 146 G HN 0.779 nan 8.290 nan 0.000 0.560 147 Q N 0.696 120.484 119.800 -0.019 0.000 2.436 147 Q HA 0.333 4.674 4.340 0.002 0.000 0.326 147 Q C -1.953 174.037 176.000 -0.016 0.000 1.079 147 Q CA 0.248 56.039 55.803 -0.020 0.000 1.049 147 Q CB 0.257 28.986 28.738 -0.015 0.000 1.047 147 Q HN 0.457 nan 8.270 nan 0.000 0.386 148 P HA 0.087 nan 4.420 nan 0.000 0.269 148 P C -0.864 176.435 177.300 -0.002 0.000 1.209 148 P CA 0.192 63.285 63.100 -0.012 0.000 0.776 148 P CB 0.656 32.346 31.700 -0.018 0.000 0.876 152 H N 2.352 121.449 119.070 0.045 0.000 2.589 152 H HA 0.754 5.311 4.556 0.002 0.000 0.335 152 H C -0.262 175.102 175.328 0.060 0.000 1.019 152 H CA 0.183 56.257 56.048 0.043 0.000 1.213 152 H CB 2.128 31.904 29.762 0.024 0.000 1.472 152 H HN 0.928 nan 8.280 nan 0.000 0.508 153 G N 4.043 112.587 108.800 -0.426 0.000 2.519 153 G HA2 0.512 4.473 3.960 0.002 0.000 0.307 153 G HA3 0.512 4.473 3.960 0.002 0.000 0.307 153 G C -1.106 173.554 174.900 -0.399 0.000 1.266 153 G CA -0.824 44.110 45.100 -0.277 0.000 0.970 153 G HN 0.605 nan 8.290 nan 0.000 0.481 154 R N -0.045 120.321 120.500 -0.224 0.000 2.575 154 R HA 0.351 4.692 4.340 0.002 0.000 0.293 154 R C -1.472 174.855 176.300 0.046 0.000 0.983 154 R CA -0.852 55.141 56.100 -0.178 0.000 0.887 154 R CB 2.520 32.437 30.300 -0.639 0.000 1.184 154 R HN 0.748 nan 8.270 nan 0.000 0.445 155 H N 2.993 122.147 119.070 0.140 0.000 2.792 155 H HA 0.332 4.889 4.556 0.002 0.000 0.298 155 H C -1.287 174.240 175.328 0.332 0.000 1.042 155 H CA -0.635 55.505 56.048 0.154 0.000 1.300 155 H CB 0.592 30.454 29.762 0.166 0.000 1.431 155 H HN 0.411 nan 8.280 nan 0.000 0.496 156 Y N 2.693 123.041 120.300 0.080 0.000 2.446 156 Y HA 0.288 4.839 4.550 0.002 0.000 0.345 156 Y C -0.144 175.674 175.900 -0.135 0.000 0.984 156 Y CA -1.409 56.658 58.100 -0.056 0.000 1.058 156 Y CB 2.002 40.383 38.460 -0.132 0.000 1.220 156 Y HN 0.699 nan 8.280 nan 0.000 0.455 157 N N -0.045 118.667 118.700 0.021 0.000 2.264 157 N HA 0.579 5.320 4.740 0.002 0.000 0.288 157 N C 0.020 175.461 175.510 -0.115 0.000 1.094 157 N CA -0.054 53.072 53.050 0.126 0.000 0.817 157 N CB 1.816 40.400 38.487 0.161 0.000 1.604 157 N HN 0.598 nan 8.380 nan 0.000 0.473 158 A N 1.766 124.548 122.820 -0.063 0.000 1.877 158 A HA 0.128 4.449 4.320 0.002 0.000 0.216 158 A C 0.577 178.051 177.584 -0.184 0.000 1.186 158 A CA 1.922 53.863 52.037 -0.161 0.000 0.620 158 A CB -0.740 18.216 19.000 -0.073 0.000 0.822 158 A HN 0.940 nan 8.150 nan 0.000 0.443 159 S N -2.990 112.633 115.700 -0.129 0.000 2.588 159 S HA 0.567 5.039 4.470 0.002 0.000 0.269 159 S C -0.615 173.886 174.600 -0.165 0.000 1.157 159 S CA -0.052 58.060 58.200 -0.147 0.000 0.824 159 S CB 1.248 64.392 63.200 -0.094 0.000 1.126 159 S HN 0.918 nan 8.310 nan 0.000 0.464 160 T N -1.262 113.174 114.554 -0.196 0.000 2.912 160 T HA 0.770 5.121 4.350 0.002 0.000 0.288 160 T C 0.433 175.075 174.700 -0.097 0.000 1.030 160 T CA -0.461 61.491 62.100 -0.246 0.000 1.020 160 T CB 0.951 69.510 68.868 -0.515 0.000 1.056 160 T HN 1.773 nan 8.240 nan 0.000 0.480 161 V N -0.264 119.626 119.914 -0.039 0.000 3.185 161 V HA 0.380 4.501 4.120 0.002 0.000 0.305 161 V C -1.621 174.504 176.094 0.050 0.000 1.090 161 V CA -1.614 60.696 62.300 0.017 0.000 1.107 161 V CB 0.045 31.893 31.823 0.042 0.000 1.061 161 V HN 0.691 nan 8.190 nan 0.000 0.480 162 P HA -0.139 nan 4.420 nan 0.000 0.219 162 P C 1.330 178.676 177.300 0.076 0.000 1.146 162 P CA 1.812 64.944 63.100 0.054 0.000 0.808 162 P CB 0.015 31.736 31.700 0.035 0.000 0.779 163 E N -1.654 118.596 120.200 0.083 0.000 2.427 163 E HA -0.163 4.188 4.350 0.002 0.000 0.196 163 E C 0.320 176.989 176.600 0.114 0.000 1.028 163 E CA -0.195 56.252 56.400 0.078 0.000 0.864 163 E CB -0.754 28.981 29.700 0.058 0.000 0.813 163 E HN 0.190 nan 8.360 nan 0.000 0.514 164 Y N 3.018 123.320 120.300 0.003 0.000 2.584 164 Y HA 0.175 4.726 4.550 0.002 0.000 0.351 164 Y C -0.198 175.704 175.900 0.004 0.000 1.030 164 Y CA -0.523 57.577 58.100 0.001 0.000 1.332 164 Y CB 0.294 38.748 38.460 -0.009 0.000 1.148 164 Y HN -0.179 nan 8.280 nan 0.000 0.528 165 K N 2.919 123.296 120.400 -0.038 0.000 2.240 165 K HA 0.234 4.555 4.320 0.002 0.000 0.237 165 K C 1.315 177.878 176.600 -0.061 0.000 1.027 165 K CA -0.306 55.975 56.287 -0.009 0.000 0.937 165 K CB 0.922 33.404 32.500 -0.030 0.000 1.171 165 K HN 0.532 nan 8.250 nan 0.000 0.479 166 T N 2.047 116.598 114.554 -0.004 0.000 2.685 166 T HA -0.122 4.229 4.350 0.002 0.000 0.268 166 T C -1.251 173.419 174.700 -0.051 0.000 1.034 166 T CA 1.620 63.730 62.100 0.016 0.000 1.149 166 T CB -0.883 67.995 68.868 0.016 0.000 0.860 166 T HN 0.458 nan 8.240 nan 0.000 0.449 167 P HA -0.024 nan 4.420 nan 0.000 0.218 167 P C 1.587 178.723 177.300 -0.274 0.000 1.149 167 P CA 0.848 63.838 63.100 -0.184 0.000 0.817 167 P CB -0.093 31.576 31.700 -0.051 0.000 0.785 168 Q N -0.303 119.301 119.800 -0.328 0.000 2.226 168 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 168 Q C 2.194 177.933 176.000 -0.434 0.000 0.975 168 Q CA 1.539 57.019 55.803 -0.537 0.000 0.866 168 Q CB -1.322 26.659 28.738 -1.262 0.000 0.915 168 Q HN 0.209 nan 8.270 nan 0.000 0.440 169 A N 1.005 123.693 122.820 -0.220 0.000 1.958 169 A HA -0.206 4.115 4.320 0.002 0.000 0.221 169 A C 1.930 179.480 177.584 -0.057 0.000 1.178 169 A CA 1.481 53.541 52.037 0.038 0.000 0.642 169 A CB -0.369 18.689 19.000 0.096 0.000 0.816 169 A HN 0.267 nan 8.150 nan 0.000 0.453 170 I N -2.172 118.285 120.570 -0.188 0.000 2.260 170 I HA -0.086 4.085 4.170 0.002 0.000 0.237 170 I C 2.351 178.366 176.117 -0.170 0.000 1.075 170 I CA 0.966 62.118 61.300 -0.246 0.000 1.376 170 I CB -2.000 35.721 38.000 -0.466 0.000 1.107 170 I HN 0.341 nan 8.210 nan 0.000 0.420 171 Y N 1.290 121.523 120.300 -0.112 0.000 2.207 171 Y HA -0.172 4.379 4.550 0.002 0.000 0.287 171 Y C 2.709 178.553 175.900 -0.094 0.000 1.156 171 Y CA 1.329 59.361 58.100 -0.112 0.000 1.182 171 Y CB -0.424 37.954 38.460 -0.138 0.000 0.979 171 Y HN 0.289 nan 8.280 nan 0.000 0.521 172 E N -1.143 119.092 120.200 0.058 0.000 2.244 172 E HA -0.008 4.343 4.350 0.002 0.000 0.196 172 E C 1.515 178.185 176.600 0.118 0.000 0.939 172 E CA 1.094 57.528 56.400 0.057 0.000 0.884 172 E CB 0.290 30.014 29.700 0.039 0.000 0.850 172 E HN 0.361 nan 8.360 nan 0.000 0.481 173 T N 1.449 116.067 114.554 0.107 0.000 3.115 173 T HA 0.007 4.358 4.350 0.002 0.000 0.235 173 T C 1.687 176.513 174.700 0.210 0.000 0.999 173 T CA 0.386 62.545 62.100 0.097 0.000 1.276 173 T CB -0.467 68.345 68.868 -0.093 0.000 0.967 173 T HN 0.029 nan 8.240 nan 0.000 0.420 174 L N 1.658 122.941 121.223 0.101 0.000 2.263 174 L HA -0.003 4.338 4.340 0.002 0.000 0.216 174 L C 2.065 178.990 176.870 0.091 0.000 1.111 174 L CA 1.089 55.999 54.840 0.116 0.000 0.773 174 L CB -0.838 41.219 42.059 -0.003 0.000 0.906 174 L HN 0.239 nan 8.230 nan 0.000 0.439 175 I N -0.982 119.620 120.570 0.054 0.000 2.264 175 I HA -0.345 3.826 4.170 0.002 0.000 0.248 175 I C 2.455 178.555 176.117 -0.029 0.000 1.111 175 I CA 1.570 62.871 61.300 0.002 0.000 1.382 175 I CB -0.466 37.555 38.000 0.035 0.000 1.060 175 I HN 0.412 nan 8.210 nan 0.000 0.418 176 H N 0.291 119.477 119.070 0.193 0.000 2.319 176 H HA -0.190 4.367 4.556 0.002 0.000 0.297 176 H C 2.169 177.490 175.328 -0.011 0.000 1.097 176 H CA 2.033 58.150 56.048 0.115 0.000 1.285 176 H CB -0.349 29.510 29.762 0.162 0.000 1.368 176 H HN 0.395 nan 8.280 nan 0.000 0.495 177 E N 0.570 120.879 120.200 0.182 0.000 2.077 177 E HA -0.103 4.248 4.350 0.002 0.000 0.193 177 E C 2.377 179.021 176.600 0.072 0.000 0.989 177 E CA 0.912 57.383 56.400 0.118 0.000 0.800 177 E CB -0.410 29.374 29.700 0.140 0.000 0.746 177 E HN 0.582 nan 8.360 nan 0.000 0.452 178 I N -0.184 120.385 120.570 -0.002 0.000 2.286 178 I HA -0.237 3.934 4.170 0.002 0.000 0.248 178 I C 1.850 177.999 176.117 0.054 0.000 1.115 178 I CA 1.982 63.274 61.300 -0.013 0.000 1.392 178 I CB -0.181 37.717 38.000 -0.169 0.000 1.065 178 I HN -0.038 nan 8.210 nan 0.000 0.418 179 D N 0.264 120.530 120.400 -0.224 0.000 2.120 179 D HA -0.055 4.586 4.640 0.002 0.000 0.202 179 D C 1.292 177.542 176.300 -0.083 0.000 0.972 179 D CA 0.856 54.633 54.000 -0.372 0.000 0.837 179 D CB 0.087 40.117 40.800 -1.283 0.000 0.989 179 D HN 0.231 nan 8.370 nan 0.000 0.469 183 W N 1.546 122.617 121.300 -0.382 0.000 2.453 183 W HA 0.130 4.791 4.660 0.001 0.000 0.289 183 W C 1.091 177.479 176.519 -0.218 0.000 1.215 183 W CA 1.251 58.351 57.345 -0.409 0.000 1.297 183 W CB -0.210 29.080 29.460 -0.283 0.000 1.113 183 W HN 0.267 nan 8.180 nan 0.000 0.551 184 L N 0.807 121.884 121.223 -0.245 0.000 2.046 184 L HA -0.125 4.217 4.340 0.002 0.000 0.208 184 L C 2.188 178.856 176.870 -0.336 0.000 1.077 184 L CA 1.808 56.404 54.840 -0.407 0.000 0.747 184 L CB -1.250 40.758 42.059 -0.085 0.000 0.896 184 L HN 0.138 nan 8.230 nan 0.000 0.432 185 L N -1.673 119.421 121.223 -0.214 0.000 2.554 185 L HA 0.093 4.434 4.340 0.002 0.000 0.225 185 L C 0.625 177.390 176.870 -0.176 0.000 1.104 185 L CA 0.087 54.831 54.840 -0.160 0.000 0.866 185 L CB -0.100 41.905 42.059 -0.090 0.000 1.047 185 L HN 0.349 nan 8.230 nan 0.000 0.468 186 N N 1.729 120.287 118.700 -0.237 0.000 2.740 186 N HA -0.209 4.532 4.740 0.002 0.000 0.248 186 N C -0.477 174.970 175.510 -0.104 0.000 1.062 186 N CA 0.699 53.631 53.050 -0.197 0.000 0.704 186 N CB -0.603 37.785 38.487 -0.165 0.000 0.968 186 N HN 0.480 nan 8.380 nan 0.000 0.547 187 E N -0.589 119.556 120.200 -0.092 0.000 2.367 187 E HA 0.309 4.660 4.350 0.002 0.000 0.273 187 E C -0.957 175.602 176.600 -0.068 0.000 0.903 187 E CA -0.840 55.523 56.400 -0.060 0.000 0.764 187 E CB 1.227 30.872 29.700 -0.092 0.000 1.252 187 E HN 0.165 nan 8.360 nan 0.000 0.446 188 D N 0.223 120.575 120.400 -0.080 0.000 2.478 188 D HA 0.275 4.916 4.640 0.002 0.000 0.263 188 D C -0.670 175.441 176.300 -0.315 0.000 1.153 188 D CA -0.082 53.785 54.000 -0.222 0.000 1.038 188 D CB 0.488 41.257 40.800 -0.051 0.000 1.120 188 D HN 0.230 nan 8.370 nan 0.000 0.564 189 Y N 0.158 120.458 120.300 0.000 0.000 2.323 189 Y HA 0.173 4.725 4.550 0.002 0.000 0.331 189 Y C 1.573 177.469 175.900 -0.006 0.000 1.092 189 Y CA -0.430 57.665 58.100 -0.008 0.000 1.150 189 Y CB 1.299 39.736 38.460 -0.038 0.000 1.200 189 Y HN 0.286 nan 8.280 nan 0.000 0.472 190 K N -0.430 120.057 120.400 0.146 0.000 2.276 190 K HA 0.180 4.501 4.320 0.002 0.000 0.198 190 K C 0.010 176.651 176.600 0.067 0.000 1.052 190 K CA 0.767 57.105 56.287 0.086 0.000 0.984 190 K CB 0.372 32.908 32.500 0.060 0.000 0.836 190 K HN 0.623 nan 8.250 nan 0.000 0.490 191 T N -0.940 113.658 114.554 0.074 0.000 2.883 191 T HA 0.568 4.920 4.350 0.002 0.000 0.301 191 T C -0.679 174.018 174.700 -0.006 0.000 1.158 191 T CA -0.609 61.505 62.100 0.025 0.000 1.007 191 T CB 1.949 70.827 68.868 0.016 0.000 1.186 191 T HN 0.205 nan 8.240 nan 0.000 0.499 192 V N -1.211 118.670 119.914 -0.054 0.000 3.007 192 V HA 1.032 5.153 4.120 0.002 0.000 0.311 192 V C -1.338 174.693 176.094 -0.104 0.000 1.120 192 V CA -1.136 61.104 62.300 -0.099 0.000 0.980 192 V CB 1.866 33.593 31.823 -0.159 0.000 1.033 192 V HN 1.258 nan 8.190 nan 0.000 0.429 193 K N 2.266 122.596 120.400 -0.117 0.000 2.619 193 K HA 0.666 4.987 4.320 0.002 0.000 0.251 193 K C -2.012 174.473 176.600 -0.192 0.000 0.987 193 K CA -0.357 55.832 56.287 -0.165 0.000 0.844 193 K CB 1.958 34.378 32.500 -0.133 0.000 1.237 193 K HN 0.798 nan 8.250 nan 0.000 0.447 194 V N 5.933 125.669 119.914 -0.297 0.000 2.333 194 V HA 0.400 4.521 4.120 0.002 0.000 0.274 194 V C -0.636 175.144 176.094 -0.523 0.000 1.028 194 V CA -0.597 61.476 62.300 -0.378 0.000 0.851 194 V CB 0.259 31.795 31.823 -0.479 0.000 1.000 194 V HN 0.654 nan 8.190 nan 0.000 0.456 195 Y N 4.083 124.155 120.300 -0.380 0.000 2.301 195 Y HA 0.513 5.064 4.550 0.002 0.000 0.325 195 Y C -0.065 175.570 175.900 -0.442 0.000 1.203 195 Y CA -0.248 57.665 58.100 -0.310 0.000 1.255 195 Y CB 1.219 39.589 38.460 -0.150 0.000 1.232 195 Y HN 0.521 nan 8.280 nan 0.000 0.501 196 F N 3.566 123.589 119.950 0.123 0.000 2.311 196 F HA 0.438 4.966 4.527 0.002 0.000 0.371 196 F C -1.998 173.820 175.800 0.030 0.000 1.083 196 F CA -2.445 55.579 58.000 0.040 0.000 1.113 196 F CB 0.294 39.295 39.000 0.001 0.000 1.349 196 F HN 0.322 nan 8.300 nan 0.000 0.470 197 P HA 0.106 nan 4.420 nan 0.000 0.272 197 P C -0.102 177.218 177.300 0.035 0.000 1.240 197 P CA -0.748 62.378 63.100 0.043 0.000 0.791 197 P CB 0.561 32.230 31.700 -0.052 0.000 0.978 198 R N 1.549 122.051 120.500 0.002 0.000 2.560 198 R HA -0.180 4.161 4.340 0.002 0.000 0.296 198 R C 0.229 176.508 176.300 -0.034 0.000 0.873 198 R CA 0.262 56.355 56.100 -0.012 0.000 1.140 198 R CB -0.030 30.259 30.300 -0.019 0.000 0.875 198 R HN 0.371 nan 8.270 nan 0.000 0.419 199 Q N 3.085 122.874 119.800 -0.018 0.000 2.330 199 Q HA -0.027 4.314 4.340 0.002 0.000 0.279 199 Q C -0.631 175.363 176.000 -0.009 0.000 1.024 199 Q CA 0.524 56.316 55.803 -0.019 0.000 0.900 199 Q CB 1.105 29.831 28.738 -0.020 0.000 1.221 199 Q HN 0.568 nan 8.270 nan 0.000 0.396 200 S N 2.456 118.162 115.700 0.011 0.000 2.516 200 S HA 0.058 4.529 4.470 0.002 0.000 0.282 200 S C 0.902 175.539 174.600 0.062 0.000 1.286 200 S CA 0.216 58.461 58.200 0.075 0.000 1.066 200 S CB 0.096 63.428 63.200 0.221 0.000 0.884 200 S HN 0.787 nan 8.310 nan 0.000 0.491 201 S N 5.417 121.148 115.700 0.053 0.000 2.561 201 S HA 0.040 4.511 4.470 0.002 0.000 0.225 201 S C 1.470 176.093 174.600 0.039 0.000 0.977 201 S CA 0.209 58.431 58.200 0.037 0.000 0.926 201 S CB -0.495 62.722 63.200 0.028 0.000 0.769 201 S HN 0.783 nan 8.310 nan 0.000 0.533 202 L N 1.059 122.315 121.223 0.055 0.000 2.465 202 L HA 0.216 4.557 4.340 0.002 0.000 0.224 202 L C -0.033 176.858 176.870 0.036 0.000 1.145 202 L CA 0.100 54.965 54.840 0.042 0.000 0.834 202 L CB -0.405 41.678 42.059 0.041 0.000 0.944 202 L HN 0.223 nan 8.230 nan 0.000 0.451 203 V N -0.236 119.706 119.914 0.047 0.000 2.444 203 V HA 0.211 4.332 4.120 0.002 0.000 0.294 203 V C 0.771 176.882 176.094 0.029 0.000 1.022 203 V CA -0.076 62.250 62.300 0.043 0.000 0.850 203 V CB 1.535 33.403 31.823 0.075 0.000 0.992 203 V HN 0.252 nan 8.190 nan 0.000 0.426 204 T N -1.681 112.886 114.554 0.021 0.000 2.975 204 T HA -0.015 4.336 4.350 0.002 0.000 0.257 204 T C 1.197 175.905 174.700 0.013 0.000 1.003 204 T CA 0.656 62.763 62.100 0.012 0.000 0.932 204 T CB 0.235 69.108 68.868 0.009 0.000 1.087 204 T HN 0.673 nan 8.240 nan 0.000 0.512 205 T N 0.987 115.556 114.554 0.025 0.000 3.069 205 T HA 0.589 4.941 4.350 0.002 0.000 0.252 205 T C 0.295 175.025 174.700 0.050 0.000 1.053 205 T CA -0.239 61.881 62.100 0.034 0.000 0.964 205 T CB -0.499 68.395 68.868 0.044 0.000 1.005 205 T HN 0.708 nan 8.240 nan 0.000 0.532 206 L N -2.869 118.383 121.223 0.049 0.000 2.999 206 L HA 0.625 4.966 4.340 0.002 0.000 0.274 206 L C -1.645 175.244 176.870 0.031 0.000 1.044 206 L CA -1.661 53.212 54.840 0.056 0.000 0.943 206 L CB 1.517 43.659 42.059 0.139 0.000 1.522 206 L HN -0.363 nan 8.230 nan 0.000 0.400 207 R N 1.026 121.532 120.500 0.010 0.000 2.234 207 R HA 0.550 4.891 4.340 0.002 0.000 0.324 207 R C -1.432 174.935 176.300 0.112 0.000 1.054 207 R CA -0.361 55.728 56.100 -0.018 0.000 0.912 207 R CB 0.673 30.834 30.300 -0.231 0.000 1.030 207 R HN 0.655 nan 8.270 nan 0.000 0.455 208 D N 3.276 123.733 120.400 0.094 0.000 2.878 208 D HA 0.233 4.874 4.640 0.002 0.000 0.211 208 D C -2.633 173.656 176.300 -0.018 0.000 1.271 208 D CA -1.471 52.595 54.000 0.110 0.000 0.845 208 D CB 2.210 43.118 40.800 0.180 0.000 1.679 208 D HN 0.120 nan 8.370 nan 0.000 0.536 209 P HA 0.313 nan 4.420 nan 0.000 0.302 209 P C -0.935 176.344 177.300 -0.035 0.000 1.307 209 P CA -0.378 62.569 63.100 -0.256 0.000 0.754 209 P CB 1.191 32.407 31.700 -0.806 0.000 1.298 210 Q N -1.291 118.494 119.800 -0.024 0.000 2.456 210 Q HA 0.642 4.984 4.340 0.002 0.000 0.284 210 Q C -1.453 174.520 176.000 -0.045 0.000 1.061 210 Q CA -0.877 54.910 55.803 -0.028 0.000 0.799 210 Q CB 2.284 31.000 28.738 -0.036 0.000 1.445 210 Q HN 0.255 nan 8.270 nan 0.000 0.411 211 L N 1.981 123.163 121.223 -0.067 0.000 2.441 211 L HA 0.581 4.922 4.340 0.002 0.000 0.270 211 L C -1.816 175.058 176.870 0.006 0.000 0.973 211 L CA -0.634 54.202 54.840 -0.007 0.000 0.842 211 L CB 1.812 43.867 42.059 -0.007 0.000 1.239 211 L HN 0.513 nan 8.230 nan 0.000 0.406 212 V N 5.775 125.694 119.914 0.007 0.000 2.448 212 V HA 0.609 4.730 4.120 0.002 0.000 0.295 212 V C 0.347 176.457 176.094 0.026 0.000 1.025 212 V CA -0.572 61.718 62.300 -0.017 0.000 0.859 212 V CB 1.891 33.672 31.823 -0.070 0.000 0.988 212 V HN 0.565 nan 8.190 nan 0.000 0.431 216 T N -1.433 113.202 114.554 0.134 0.000 2.754 216 T HA 0.126 4.477 4.350 0.002 0.000 0.286 216 T C 1.577 176.300 174.700 0.038 0.000 0.997 216 T CA 0.263 62.395 62.100 0.053 0.000 0.982 216 T CB 1.008 69.863 68.868 -0.022 0.000 1.027 216 T HN 0.592 nan 8.240 nan 0.000 0.529 217 T N -1.393 113.168 114.554 0.012 0.000 2.788 217 T HA -0.140 4.211 4.350 0.002 0.000 0.268 217 T C 2.084 176.795 174.700 0.019 0.000 1.044 217 T CA 1.344 63.457 62.100 0.022 0.000 1.139 217 T CB -1.042 67.838 68.868 0.020 0.000 0.867 217 T HN 0.810 nan 8.240 nan 0.000 0.454 218 S N 0.627 116.333 115.700 0.010 0.000 2.603 218 S HA 0.410 4.881 4.470 0.002 0.000 0.220 218 S C 1.747 176.355 174.600 0.014 0.000 0.967 218 S CA 0.374 58.580 58.200 0.009 0.000 0.920 218 S CB -0.702 62.499 63.200 0.001 0.000 0.773 218 S HN 1.424 nan 8.310 nan 0.000 0.529 219 G N 0.810 109.624 108.800 0.023 0.000 2.134 219 G HA2 -0.185 3.776 3.960 0.002 0.000 0.209 219 G HA3 -0.185 3.776 3.960 0.002 0.000 0.209 219 G C -0.081 174.839 174.900 0.032 0.000 0.993 219 G CA -0.179 44.938 45.100 0.029 0.000 0.669 219 G HN 0.564 nan 8.290 nan 0.000 0.519 220 I N 1.175 121.765 120.570 0.033 0.000 2.587 220 I HA 0.078 4.249 4.170 0.002 0.000 0.284 220 I C 0.786 176.941 176.117 0.063 0.000 1.134 220 I CA -0.138 61.185 61.300 0.039 0.000 1.410 220 I CB 0.573 38.591 38.000 0.029 0.000 1.392 220 I HN 0.236 nan 8.210 nan 0.000 0.545 221 N N 7.409 126.144 118.700 0.058 0.000 2.411 221 N HA 0.366 5.107 4.740 0.002 0.000 0.259 221 N C -0.899 174.662 175.510 0.084 0.000 1.103 221 N CA -0.254 52.837 53.050 0.068 0.000 0.954 221 N CB 0.501 39.018 38.487 0.050 0.000 1.085 221 N HN 0.399 nan 8.380 nan 0.000 0.485 222 I N 3.544 124.176 120.570 0.104 0.000 2.339 222 I HA 0.266 4.437 4.170 0.002 0.000 0.290 222 I C -0.566 175.607 176.117 0.094 0.000 0.994 222 I CA -1.022 60.346 61.300 0.113 0.000 1.191 222 I CB 1.555 39.646 38.000 0.153 0.000 1.343 222 I HN 0.158 nan 8.210 nan 0.000 0.458 223 V N 7.452 127.437 119.914 0.118 0.000 2.370 223 V HA 0.390 4.511 4.120 0.002 0.000 0.283 223 V C -0.090 176.081 176.094 0.128 0.000 1.023 223 V CA -0.598 61.784 62.300 0.136 0.000 0.857 223 V CB 1.814 33.749 31.823 0.187 0.000 0.985 223 V HN 0.418 nan 8.190 nan 0.000 0.443 224 V N 4.527 124.486 119.914 0.075 0.000 2.443 224 V HA 0.380 4.501 4.120 0.002 0.000 0.293 224 V C -0.085 176.055 176.094 0.077 0.000 1.021 224 V CA -0.790 61.534 62.300 0.041 0.000 0.848 224 V CB 1.695 33.546 31.823 0.046 0.000 0.998 224 V HN 0.899 nan 8.190 nan 0.000 0.424 225 E N 3.234 123.498 120.200 0.107 0.000 2.223 225 E HA 0.450 4.801 4.350 0.002 0.000 0.282 225 E C -0.927 175.839 176.600 0.276 0.000 1.046 225 E CA -0.239 56.278 56.400 0.195 0.000 0.857 225 E CB 1.781 31.668 29.700 0.312 0.000 1.055 225 E HN 0.473 nan 8.360 nan 0.000 0.409 226 V N 5.014 125.036 119.914 0.181 0.000 2.409 226 V HA 0.345 4.466 4.120 0.002 0.000 0.291 226 V C -0.942 175.218 176.094 0.111 0.000 1.020 226 V CA -0.720 61.687 62.300 0.178 0.000 0.848 226 V CB 1.047 32.926 31.823 0.093 0.000 0.990 226 V HN 0.542 nan 8.190 nan 0.000 0.430 227 F N 6.051 125.876 119.950 -0.208 0.000 2.902 227 F HA 0.426 4.954 4.527 0.002 0.000 0.368 227 F C 0.445 176.049 175.800 -0.327 0.000 1.202 227 F CA -1.261 56.488 58.000 -0.420 0.000 1.109 227 F CB 1.881 40.289 39.000 -0.986 0.000 1.418 227 F HN 0.302 nan 8.300 nan 0.000 0.527 228 V N 1.080 120.996 119.914 0.004 0.000 3.649 228 V HA 0.318 4.439 4.120 0.002 0.000 0.275 228 V C 0.342 176.272 176.094 -0.273 0.000 1.281 228 V CA 0.629 62.826 62.300 -0.172 0.000 1.143 228 V CB -0.338 31.341 31.823 -0.241 0.000 0.892 228 V HN 0.677 nan 8.190 nan 0.000 0.441 229 N N 0.550 119.039 118.700 -0.352 0.000 2.610 229 N HA 0.173 4.914 4.740 0.002 0.000 0.307 229 N C 1.023 175.998 175.510 -0.891 0.000 1.813 229 N CA 0.596 53.396 53.050 -0.416 0.000 0.901 229 N CB 1.094 39.472 38.487 -0.182 0.000 1.354 229 N HN 0.746 nan 8.380 nan 0.000 0.491 230 C N -0.011 118.528 119.300 -1.267 0.000 2.511 230 C HA 0.070 4.531 4.460 0.002 0.000 0.277 230 C C 1.564 176.185 174.990 -0.615 0.000 1.451 230 C CA 0.059 58.160 59.018 -1.528 0.000 1.735 230 C CB -0.336 26.687 27.740 -1.195 0.000 1.704 230 C HN 0.477 nan 8.230 nan 0.000 0.571 231 Q N -0.144 119.402 119.800 -0.423 0.000 2.905 231 Q HA -0.347 3.994 4.340 0.002 0.000 0.188 231 Q C 1.120 177.072 176.000 -0.080 0.000 2.676 231 Q CA 2.982 58.680 55.803 -0.175 0.000 0.553 231 Q CB -2.362 26.334 28.738 -0.069 0.000 0.513 231 Q HN 0.962 nan 8.270 nan 0.000 0.638 232 Y N -0.068 120.205 120.300 -0.046 0.000 2.475 232 Y HA 0.481 5.032 4.550 0.002 0.000 0.289 232 Y C 1.159 177.084 175.900 0.042 0.000 1.121 232 Y CA 1.103 59.210 58.100 0.012 0.000 1.257 232 Y CB 0.201 38.683 38.460 0.036 0.000 1.026 232 Y HN 0.394 nan 8.280 nan 0.000 0.555 233 G N -0.699 107.922 108.800 -0.300 0.000 2.351 233 G HA2 0.118 4.079 3.960 0.002 0.000 0.279 233 G HA3 0.118 4.079 3.960 0.002 0.000 0.279 233 G C -2.355 172.492 174.900 -0.089 0.000 1.297 233 G CA -0.848 44.210 45.100 -0.070 0.000 0.886 233 G HN 0.173 nan 8.290 nan 0.000 0.493 234 Y N 1.658 121.947 120.300 -0.019 0.000 2.331 234 Y HA 0.678 5.229 4.550 0.002 0.000 0.338 234 Y C -1.110 174.843 175.900 0.088 0.000 0.976 234 Y CA -0.858 57.279 58.100 0.062 0.000 1.137 234 Y CB 2.026 40.562 38.460 0.127 0.000 1.172 234 Y HN 0.535 nan 8.280 nan 0.000 0.478 235 D N 6.059 126.236 120.400 -0.372 0.000 2.764 235 D HA 0.351 4.992 4.640 0.002 0.000 0.227 235 D C -1.633 174.562 176.300 -0.175 0.000 1.347 235 D CA -0.275 53.650 54.000 -0.126 0.000 0.953 235 D CB 1.161 42.056 40.800 0.158 0.000 1.476 235 D HN 0.361 nan 8.370 nan 0.000 0.585 236 I N 3.519 124.007 120.570 -0.136 0.000 2.378 236 I HA 0.348 4.519 4.170 0.002 0.000 0.291 236 I C -0.286 175.839 176.117 0.014 0.000 0.992 236 I CA -0.433 60.833 61.300 -0.056 0.000 1.154 236 I CB 1.246 39.248 38.000 0.002 0.000 1.315 236 I HN 0.421 nan 8.210 nan 0.000 0.448 237 H N 3.772 122.752 119.070 -0.150 0.000 2.679 237 H HA 0.605 5.162 4.556 0.002 0.000 0.367 237 H C -0.850 174.414 175.328 -0.108 0.000 1.162 237 H CA -0.568 55.396 56.048 -0.140 0.000 1.181 237 H CB 2.234 31.888 29.762 -0.181 0.000 1.693 237 H HN 0.635 nan 8.280 nan 0.000 0.538 238 C N 3.068 122.380 119.300 0.020 0.000 2.833 238 C HA 0.337 4.798 4.460 0.002 0.000 0.383 238 C C -1.621 173.374 174.990 0.009 0.000 1.058 238 C CA -0.566 58.462 59.018 0.016 0.000 1.259 238 C CB -0.374 27.385 27.740 0.032 0.000 1.726 238 C HN 0.769 nan 8.230 nan 0.000 0.484 239 D N 3.502 123.930 120.400 0.047 0.000 2.362 239 D HA 0.622 5.263 4.640 0.002 0.000 0.247 239 D C -0.768 175.568 176.300 0.060 0.000 1.050 239 D CA -0.082 53.951 54.000 0.056 0.000 0.839 239 D CB 2.431 43.291 40.800 0.102 0.000 1.283 239 D HN 0.354 nan 8.370 nan 0.000 0.477 240 V N 2.146 122.081 119.914 0.036 0.000 2.407 240 V HA 0.346 4.467 4.120 0.002 0.000 0.291 240 V C 0.088 176.195 176.094 0.021 0.000 1.018 240 V CA -0.569 61.749 62.300 0.031 0.000 0.842 240 V CB 1.826 33.657 31.823 0.013 0.000 0.996 240 V HN 0.482 nan 8.190 nan 0.000 0.426 241 T N 4.532 119.101 114.554 0.026 0.000 2.744 241 T HA 0.598 4.949 4.350 0.002 0.000 0.291 241 T C 0.572 175.277 174.700 0.008 0.000 0.957 241 T CA -0.033 62.077 62.100 0.016 0.000 1.002 241 T CB 1.314 70.193 68.868 0.018 0.000 0.919 241 T HN 0.885 nan 8.240 nan 0.000 0.468 242 G N 1.450 110.250 108.800 0.000 0.000 2.753 242 G HA2 0.374 4.335 3.960 0.002 0.000 0.285 242 G HA3 0.374 4.335 3.960 0.002 0.000 0.285 242 G C 0.565 175.463 174.900 -0.004 0.000 1.344 242 G CA -0.607 44.490 45.100 -0.005 0.000 1.050 242 G HN 0.691 nan 8.290 nan 0.000 0.532 243 E N -0.586 119.611 120.200 -0.007 0.000 2.268 243 E HA -0.073 4.278 4.350 0.002 0.000 0.195 243 E C 1.364 177.961 176.600 -0.005 0.000 0.995 243 E CA 1.077 57.474 56.400 -0.005 0.000 0.836 243 E CB 0.067 29.764 29.700 -0.006 0.000 0.763 243 E HN 0.574 nan 8.360 nan 0.000 0.491 244 K N -0.969 119.427 120.400 -0.007 0.000 2.564 244 K HA 0.349 4.670 4.320 0.002 0.000 0.201 244 K C 0.191 176.788 176.600 -0.006 0.000 1.086 244 K CA -0.101 56.182 56.287 -0.006 0.000 1.062 244 K CB 1.418 33.914 32.500 -0.007 0.000 0.849 244 K HN 0.055 nan 8.250 nan 0.000 0.529 248 E N 0.986 121.170 120.200 -0.028 0.000 2.224 248 E HA 0.475 4.826 4.350 0.002 0.000 0.265 248 E C -0.928 175.625 176.600 -0.077 0.000 0.878 248 E CA -0.933 55.444 56.400 -0.038 0.000 0.759 248 E CB 2.586 32.267 29.700 -0.031 0.000 1.164 248 E HN 0.630 nan 8.360 nan 0.000 0.414 249 L N 5.337 126.490 121.223 -0.116 0.000 2.499 249 L HA 0.178 4.519 4.340 0.002 0.000 0.273 249 L C -1.962 174.806 176.870 -0.169 0.000 1.195 249 L CA -0.714 54.012 54.840 -0.190 0.000 0.882 249 L CB 0.156 42.031 42.059 -0.308 0.000 1.133 249 L HN 0.418 nan 8.230 nan 0.000 0.483 250 P HA 0.203 nan 4.420 nan 0.000 0.277 250 P C -0.718 176.490 177.300 -0.153 0.000 1.276 250 P CA -0.464 62.561 63.100 -0.126 0.000 0.788 250 P CB 0.941 32.592 31.700 -0.083 0.000 1.114 251 T N -1.594 112.876 114.554 -0.140 0.000 2.762 251 T HA 0.365 4.716 4.350 0.002 0.000 0.272 251 T C -0.655 173.987 174.700 -0.096 0.000 0.982 251 T CA -0.770 61.246 62.100 -0.140 0.000 1.013 251 T CB 0.649 69.414 68.868 -0.172 0.000 1.309 251 T HN 0.105 nan 8.240 nan 0.000 0.572 252 V N 2.415 122.278 119.914 -0.086 0.000 2.555 252 V HA 0.537 4.658 4.120 0.002 0.000 0.286 252 V C 0.934 176.998 176.094 -0.050 0.000 1.044 252 V CA -0.607 61.655 62.300 -0.062 0.000 1.026 252 V CB 0.401 32.189 31.823 -0.059 0.000 0.981 252 V HN 1.015 nan 8.190 nan 0.000 0.480 253 A N 4.468 127.265 122.820 -0.039 0.000 2.462 253 A HA 0.534 4.855 4.320 0.002 0.000 0.243 253 A C 0.430 177.996 177.584 -0.030 0.000 1.076 253 A CA 0.258 52.275 52.037 -0.034 0.000 0.773 253 A CB 0.444 19.430 19.000 -0.022 0.000 1.010 253 A HN 0.957 nan 8.150 nan 0.000 0.493 254 S N 0.905 116.584 115.700 -0.035 0.000 2.541 254 S HA 0.652 5.123 4.470 0.002 0.000 0.280 254 S C -0.028 174.554 174.600 -0.030 0.000 1.112 254 S CA -0.075 58.106 58.200 -0.032 0.000 0.925 254 S CB 1.247 64.423 63.200 -0.040 0.000 1.067 254 S HN 1.997 nan 8.310 nan 0.000 0.479 255 A N 2.528 125.338 122.820 -0.017 0.000 2.547 255 A HA 0.558 4.879 4.320 0.002 0.000 0.233 255 A C 0.604 178.174 177.584 -0.023 0.000 1.067 255 A CA 0.449 52.482 52.037 -0.007 0.000 0.763 255 A CB -0.474 18.527 19.000 0.003 0.000 1.007 255 A HN 1.527 nan 8.150 nan 0.000 0.506 256 A N 1.411 124.228 122.820 -0.005 0.000 2.337 256 A HA 0.659 4.980 4.320 0.002 0.000 0.329 256 A C -0.548 177.075 177.584 0.064 0.000 1.146 256 A CA -0.486 51.531 52.037 -0.034 0.000 0.800 256 A CB 1.222 20.180 19.000 -0.069 0.000 1.220 256 A HN 1.170 nan 8.150 nan 0.000 0.472 257 V N 2.295 122.246 119.914 0.062 0.000 2.604 257 V HA 0.474 4.595 4.120 0.002 0.000 0.305 257 V C -0.086 176.130 176.094 0.204 0.000 1.043 257 V CA -0.669 61.697 62.300 0.111 0.000 0.888 257 V CB 1.820 33.676 31.823 0.055 0.000 0.995 257 V HN 0.940 nan 8.190 nan 0.000 0.429 258 R N 3.389 123.997 120.500 0.179 0.000 2.255 258 R HA 0.720 5.061 4.340 0.002 0.000 0.326 258 R C -0.605 175.742 176.300 0.079 0.000 0.986 258 R CA -0.608 55.580 56.100 0.147 0.000 0.847 258 R CB 1.461 31.790 30.300 0.049 0.000 1.111 258 R HN 0.622 nan 8.270 nan 0.000 0.452 259 K N 1.208 121.650 120.400 0.071 0.000 2.570 259 K HA 0.323 4.644 4.320 0.002 0.000 0.256 259 K C -1.188 175.434 176.600 0.037 0.000 0.939 259 K CA -0.331 55.982 56.287 0.044 0.000 0.833 259 K CB 1.814 34.338 32.500 0.040 0.000 1.318 259 K HN 0.673 nan 8.250 nan 0.000 0.433 260 A N 2.927 125.763 122.820 0.026 0.000 2.362 260 A HA -0.016 4.305 4.320 0.002 0.000 0.290 260 A C 0.822 178.421 177.584 0.025 0.000 1.441 260 A CA 1.651 53.701 52.037 0.022 0.000 0.743 260 A CB -2.249 16.763 19.000 0.020 0.000 1.125 260 A HN 2.184 nan 8.150 nan 0.000 0.378 261 A N -1.749 121.085 122.820 0.024 0.000 2.861 261 A HA -0.179 4.142 4.320 0.002 0.000 0.261 261 A C 0.342 177.950 177.584 0.041 0.000 1.351 261 A CA 2.229 54.281 52.037 0.025 0.000 0.904 261 A CB -1.344 17.667 19.000 0.018 0.000 1.076 261 A HN 1.442 nan 8.150 nan 0.000 0.729 262 K N -1.279 119.156 120.400 0.058 0.000 2.464 262 K HA 0.558 4.879 4.320 0.002 0.000 0.253 262 K C -1.401 175.292 176.600 0.155 0.000 0.933 262 K CA -0.532 55.806 56.287 0.085 0.000 0.801 262 K CB 1.806 34.339 32.500 0.055 0.000 1.271 262 K HN 0.356 nan 8.250 nan 0.000 0.430 263 Y N 1.710 122.009 120.300 -0.003 0.000 2.334 263 Y HA 0.383 4.933 4.550 0.002 0.000 0.336 263 Y C -0.623 175.275 175.900 -0.004 0.000 0.960 263 Y CA -0.921 57.178 58.100 -0.003 0.000 1.164 263 Y CB 0.986 39.443 38.460 -0.004 0.000 1.155 263 Y HN 0.610 nan 8.280 nan 0.000 0.478 264 S N 3.584 119.186 115.700 -0.163 0.000 2.546 264 S HA 0.878 5.349 4.470 0.002 0.000 0.274 264 S C -0.725 173.734 174.600 -0.235 0.000 1.121 264 S CA -0.432 57.655 58.200 -0.189 0.000 0.887 264 S CB 1.822 64.987 63.200 -0.058 0.000 1.094 264 S HN 0.759 nan 8.310 nan 0.000 0.474 265 T N -0.698 113.738 114.554 -0.197 0.000 2.926 265 T HA 0.613 4.964 4.350 0.002 0.000 0.289 265 T C -1.152 173.507 174.700 -0.068 0.000 1.054 265 T CA -0.889 61.131 62.100 -0.133 0.000 1.015 265 T CB 1.028 69.808 68.868 -0.147 0.000 1.167 265 T HN 0.603 nan 8.240 nan 0.000 0.526 266 D N 0.531 120.907 120.400 -0.039 0.000 2.304 266 D HA 0.425 5.066 4.640 0.002 0.000 0.247 266 D C -0.195 176.111 176.300 0.009 0.000 1.089 266 D CA -0.090 53.906 54.000 -0.006 0.000 0.910 266 D CB 1.330 42.130 40.800 0.000 0.000 1.199 266 D HN 0.461 nan 8.370 nan 0.000 0.426 267 I N 1.693 122.293 120.570 0.050 0.000 2.441 267 I HA 0.104 4.275 4.170 0.002 0.000 0.295 267 I C -0.021 176.153 176.117 0.095 0.000 0.994 267 I CA -1.054 60.301 61.300 0.091 0.000 1.144 267 I CB 1.708 39.821 38.000 0.188 0.000 1.314 267 I HN 0.036 nan 8.210 nan 0.000 0.445 268 L N 5.681 126.959 121.223 0.091 0.000 2.483 268 L HA 0.064 4.405 4.340 0.002 0.000 0.276 268 L C 0.709 177.659 176.870 0.133 0.000 1.213 268 L CA 0.845 55.740 54.840 0.092 0.000 0.843 268 L CB 1.214 43.332 42.059 0.098 0.000 1.107 268 L HN 0.458 nan 8.230 nan 0.000 0.487 269 V N 0.355 120.327 119.914 0.095 0.000 3.151 269 V HA 0.129 4.250 4.120 0.002 0.000 0.241 269 V C 0.055 176.203 176.094 0.090 0.000 1.173 269 V CA 0.103 62.463 62.300 0.099 0.000 1.154 269 V CB 0.151 32.009 31.823 0.059 0.000 0.898 269 V HN 0.809 nan 8.190 nan 0.000 0.473 270 D N 1.211 121.619 120.400 0.014 0.000 2.336 270 D HA -0.014 4.627 4.640 0.002 0.000 0.249 270 D C 1.321 177.512 176.300 -0.183 0.000 1.213 270 D CA -0.598 53.350 54.000 -0.086 0.000 0.870 270 D CB 0.451 41.168 40.800 -0.139 0.000 1.076 270 D HN 0.469 nan 8.370 nan 0.000 0.483 271 W N 4.728 125.834 121.300 -0.324 0.000 2.350 271 W HA -0.167 4.493 4.660 0.002 0.000 0.289 271 W C 0.602 176.845 176.519 -0.460 0.000 1.215 271 W CA 0.332 57.185 57.345 -0.820 0.000 1.236 271 W CB -0.445 28.476 29.460 -0.899 0.000 1.130 271 W HN 0.332 nan 8.180 nan 0.000 0.541 272 K N 0.406 120.137 120.400 -1.115 0.000 2.283 272 K HA -0.137 4.184 4.320 0.002 0.000 0.202 272 K C 2.182 178.580 176.600 -0.337 0.000 1.048 272 K CA 1.155 56.867 56.287 -0.958 0.000 0.948 272 K CB -0.179 31.728 32.500 -0.988 0.000 0.742 272 K HN 0.075 nan 8.250 nan 0.000 0.458 273 Q N 0.540 120.178 119.800 -0.270 0.000 2.297 273 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 273 Q C 1.982 177.912 176.000 -0.118 0.000 0.962 273 Q CA 0.983 56.703 55.803 -0.138 0.000 0.879 273 Q CB -0.014 28.659 28.738 -0.108 0.000 0.947 273 Q HN 0.145 nan 8.270 nan 0.000 0.462 274 R N 0.082 120.485 120.500 -0.162 0.000 2.073 274 R HA -0.088 4.254 4.340 0.002 0.000 0.234 274 R C 0.637 176.625 176.300 -0.520 0.000 1.134 274 R CA 1.386 57.289 56.100 -0.327 0.000 0.952 274 R CB -0.177 29.943 30.300 -0.300 0.000 0.850 274 R HN 0.116 nan 8.270 nan 0.000 0.433 275 F N -0.680 119.285 119.950 0.024 0.000 2.791 275 F HA 0.315 4.843 4.527 0.001 0.000 0.308 275 F C 1.062 176.730 175.800 -0.219 0.000 1.138 275 F CA -0.804 57.149 58.000 -0.079 0.000 1.294 275 F CB -0.133 38.798 39.000 -0.116 0.000 0.975 275 F HN -0.041 nan 8.300 nan 0.000 0.512 276 I N 0.531 121.121 120.570 0.034 0.000 2.208 276 I HA -0.300 3.871 4.170 0.002 0.000 0.245 276 I C 1.960 178.140 176.117 0.105 0.000 1.097 276 I CA 1.904 63.274 61.300 0.116 0.000 1.363 276 I CB -0.015 38.047 38.000 0.103 0.000 1.051 276 I HN 0.069 nan 8.210 nan 0.000 0.413 277 D N 0.926 121.366 120.400 0.066 0.000 2.144 277 D HA -0.182 4.459 4.640 0.002 0.000 0.199 277 D C 2.227 178.563 176.300 0.061 0.000 0.984 277 D CA 1.481 55.527 54.000 0.076 0.000 0.834 277 D CB -0.334 40.510 40.800 0.073 0.000 0.955 277 D HN 0.516 nan 8.370 nan 0.000 0.465 278 A N 0.398 123.226 122.820 0.014 0.000 2.019 278 A HA -0.203 4.118 4.320 0.002 0.000 0.219 278 A C 1.845 179.374 177.584 -0.091 0.000 1.164 278 A CA 0.935 52.966 52.037 -0.010 0.000 0.644 278 A CB -0.871 18.136 19.000 0.012 0.000 0.805 278 A HN 0.185 nan 8.150 nan 0.000 0.449 279 Y N 0.933 121.284 120.300 0.085 0.000 2.128 279 Y HA -0.222 4.329 4.550 0.002 0.000 0.284 279 Y C 2.277 178.175 175.900 -0.004 0.000 1.154 279 Y CA 1.384 59.502 58.100 0.029 0.000 1.149 279 Y CB -0.536 38.038 38.460 0.190 0.000 0.976 279 Y HN 0.390 nan 8.280 nan 0.000 0.505 280 D N -0.258 120.263 120.400 0.203 0.000 2.123 280 D HA -0.112 4.529 4.640 0.002 0.000 0.200 280 D C 2.268 178.604 176.300 0.059 0.000 0.976 280 D CA 1.299 55.392 54.000 0.154 0.000 0.831 280 D CB -0.254 40.614 40.800 0.113 0.000 0.974 280 D HN 0.342 nan 8.370 nan 0.000 0.469 281 I N 1.874 122.441 120.570 -0.005 0.000 2.179 281 I HA -0.269 3.902 4.170 0.002 0.000 0.242 281 I C 2.730 178.619 176.117 -0.379 0.000 1.088 281 I CA 1.221 62.476 61.300 -0.075 0.000 1.357 281 I CB -0.393 37.625 38.000 0.031 0.000 1.051 281 I HN 0.065 nan 8.210 nan 0.000 0.409 282 E N 1.130 120.933 120.200 -0.662 0.000 2.077 282 E HA -0.242 4.109 4.350 0.002 0.000 0.193 282 E C 2.142 178.410 176.600 -0.553 0.000 0.989 282 E CA 1.470 57.136 56.400 -1.224 0.000 0.800 282 E CB -0.593 28.629 29.700 -0.797 0.000 0.746 282 E HN 0.333 nan 8.360 nan 0.000 0.452 283 F N 1.392 121.165 119.950 -0.295 0.000 2.186 283 F HA -0.091 4.437 4.527 0.001 0.000 0.299 283 F C 2.676 178.544 175.800 0.114 0.000 1.090 283 F CA 1.430 59.354 58.000 -0.126 0.000 1.307 283 F CB -0.589 38.320 39.000 -0.151 0.000 1.019 283 F HN 0.083 nan 8.300 nan 0.000 0.489 284 Q N 0.591 120.508 119.800 0.195 0.000 2.084 284 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 284 Q C 1.791 177.881 176.000 0.149 0.000 0.978 284 Q CA 2.021 57.925 55.803 0.168 0.000 0.844 284 Q CB -0.524 28.267 28.738 0.087 0.000 0.898 284 Q HN 0.373 nan 8.270 nan 0.000 0.426 285 D N -1.132 119.307 120.400 0.064 0.000 2.084 285 D HA -0.186 4.455 4.640 0.002 0.000 0.194 285 D C 1.528 177.920 176.300 0.154 0.000 0.990 285 D CA 1.250 55.317 54.000 0.112 0.000 0.826 285 D CB -0.402 40.486 40.800 0.147 0.000 0.971 285 D HN 0.310 nan 8.370 nan 0.000 0.453 286 F N 0.037 119.975 119.950 -0.020 0.000 2.043 286 F HA -0.215 4.314 4.527 0.002 0.000 0.297 286 F C 1.980 177.662 175.800 -0.196 0.000 1.118 286 F CA 1.628 59.571 58.000 -0.095 0.000 1.202 286 F CB -0.694 38.244 39.000 -0.103 0.000 0.965 286 F HN -0.019 nan 8.300 nan 0.000 0.482 287 F N 0.572 120.574 119.950 0.088 0.000 2.293 287 F HA -0.151 4.377 4.527 0.001 0.000 0.300 287 F C 2.287 178.026 175.800 -0.103 0.000 1.086 287 F CA 1.380 59.332 58.000 -0.079 0.000 1.375 287 F CB -0.833 38.171 39.000 0.007 0.000 1.045 287 F HN -0.007 nan 8.300 nan 0.000 0.516 288 D N -0.014 120.447 120.400 0.102 0.000 2.084 288 D HA -0.113 4.528 4.640 0.002 0.000 0.196 288 D C 2.374 178.662 176.300 -0.020 0.000 0.985 288 D CA 1.151 55.180 54.000 0.048 0.000 0.826 288 D CB -0.310 40.527 40.800 0.063 0.000 0.978 288 D HN 0.162 nan 8.370 nan 0.000 0.456 289 R N -0.080 120.386 120.500 -0.055 0.000 2.080 289 R HA -0.121 4.220 4.340 0.002 0.000 0.236 289 R C 2.241 178.425 176.300 -0.194 0.000 1.137 289 R CA 0.765 56.805 56.100 -0.101 0.000 0.943 289 R CB -0.396 29.856 30.300 -0.080 0.000 0.846 289 R HN 0.117 nan 8.270 nan 0.000 0.431 290 L N 1.271 122.274 121.223 -0.367 0.000 2.042 290 L HA -0.187 4.154 4.340 0.002 0.000 0.210 290 L C 1.796 178.517 176.870 -0.248 0.000 1.076 290 L CA 1.664 56.215 54.840 -0.482 0.000 0.749 290 L CB -0.954 40.608 42.059 -0.828 0.000 0.893 290 L HN 0.215 nan 8.230 nan 0.000 0.432 291 N N -0.433 118.185 118.700 -0.137 0.000 2.244 291 N HA -0.062 4.679 4.740 0.002 0.000 0.183 291 N C 1.684 177.167 175.510 -0.045 0.000 1.016 291 N CA 1.250 54.267 53.050 -0.056 0.000 0.866 291 N CB -0.050 38.434 38.487 -0.004 0.000 0.980 291 N HN 0.332 nan 8.380 nan 0.000 0.430 292 A N 0.075 122.865 122.820 -0.050 0.000 2.206 292 A HA 0.298 4.619 4.320 0.002 0.000 0.211 292 A C 1.483 179.045 177.584 -0.036 0.000 1.158 292 A CA 1.003 53.021 52.037 -0.032 0.000 0.761 292 A CB -0.413 18.574 19.000 -0.022 0.000 0.801 292 A HN 0.335 nan 8.150 nan 0.000 0.473 293 G N -1.583 107.183 108.800 -0.057 0.000 2.136 293 G HA2 -0.202 3.759 3.960 0.002 0.000 0.242 293 G HA3 -0.202 3.759 3.960 0.002 0.000 0.242 293 G C -0.018 174.860 174.900 -0.037 0.000 0.989 293 G CA 0.388 45.464 45.100 -0.040 0.000 0.682 293 G HN 0.496 nan 8.290 nan 0.000 0.522 294 L N 0.873 122.059 121.223 -0.062 0.000 2.334 294 L HA 0.625 4.966 4.340 0.002 0.000 0.270 294 L C -1.560 175.275 176.870 -0.059 0.000 1.018 294 L CA -2.659 52.155 54.840 -0.044 0.000 0.811 294 L CB 1.398 43.439 42.059 -0.031 0.000 1.271 294 L HN -0.094 nan 8.230 nan 0.000 0.443 295 P HA 0.162 nan 4.420 nan 0.000 0.272 295 P C -2.632 174.668 177.300 0.000 0.000 1.230 295 P CA -1.265 61.844 63.100 0.014 0.000 0.788 295 P CB -0.436 31.269 31.700 0.008 0.000 0.949 296 P HA -0.002 nan 4.420 nan 0.000 0.269 296 P C -0.084 177.302 177.300 0.144 0.000 1.211 296 P CA 0.275 63.448 63.100 0.122 0.000 0.781 296 P CB 0.204 32.092 31.700 0.314 0.000 0.877 297 A N 0.986 123.914 122.820 0.180 0.000 2.635 297 A HA 0.485 4.806 4.320 0.002 0.000 0.279 297 A C 0.862 178.545 177.584 0.165 0.000 1.122 297 A CA 0.285 52.414 52.037 0.153 0.000 0.965 297 A CB -0.078 18.999 19.000 0.130 0.000 1.221 297 A HN 0.599 nan 8.150 nan 0.000 0.566 298 G N 0.094 109.020 108.800 0.211 0.000 2.583 298 G HA2 0.543 4.504 3.960 0.002 0.000 0.280 298 G HA3 0.543 4.504 3.960 0.002 0.000 0.280 298 G C -2.939 172.015 174.900 0.091 0.000 1.376 298 G CA -1.877 43.318 45.100 0.158 0.000 1.043 298 G HN 0.056 nan 8.290 nan 0.000 0.538 299 P HA 0.132 nan 4.420 nan 0.000 0.262 299 P C 0.386 177.742 177.300 0.094 0.000 1.182 299 P CA 0.249 63.394 63.100 0.075 0.000 0.761 299 P CB 0.558 32.339 31.700 0.136 0.000 0.795 300 T N -0.913 113.733 114.554 0.154 0.000 2.897 300 T HA 0.248 4.599 4.350 0.002 0.000 0.278 300 T C 1.359 176.127 174.700 0.114 0.000 0.981 300 T CA -0.481 61.734 62.100 0.191 0.000 0.973 300 T CB 0.539 69.601 68.868 0.324 0.000 1.092 300 T HN 0.108 nan 8.240 nan 0.000 0.543 301 S N -0.377 115.399 115.700 0.126 0.000 2.387 301 S HA -0.126 4.345 4.470 0.002 0.000 0.230 301 S C 1.459 176.021 174.600 -0.063 0.000 1.035 301 S CA 1.286 59.512 58.200 0.043 0.000 1.014 301 S CB -0.702 62.578 63.200 0.133 0.000 0.836 301 S HN 0.764 nan 8.310 nan 0.000 0.466 302 W N 2.557 123.516 121.300 -0.568 0.000 2.358 302 W HA -0.152 4.509 4.660 0.002 0.000 0.303 302 W C 1.285 177.740 176.519 -0.107 0.000 1.208 302 W CA 1.342 58.407 57.345 -0.467 0.000 1.274 302 W CB -0.262 28.765 29.460 -0.722 0.000 1.138 302 W HN 0.317 nan 8.180 nan 0.000 0.515 303 D N -0.245 120.154 120.400 -0.001 0.000 2.144 303 D HA -0.126 4.515 4.640 0.002 0.000 0.199 303 D C 2.251 178.518 176.300 -0.055 0.000 0.984 303 D CA 1.772 55.755 54.000 -0.028 0.000 0.834 303 D CB -0.753 40.128 40.800 0.135 0.000 0.955 303 D HN 0.277 nan 8.370 nan 0.000 0.465 304 G N -0.190 108.635 108.800 0.043 0.000 2.408 304 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 304 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 304 G C 1.542 176.425 174.900 -0.029 0.000 1.150 304 G CA 0.377 45.537 45.100 0.100 0.000 0.776 304 G HN 0.301 nan 8.290 nan 0.000 0.542 305 Y N 1.138 121.276 120.300 -0.269 0.000 2.163 305 Y HA 0.025 4.576 4.550 0.002 0.000 0.288 305 Y C 2.548 178.179 175.900 -0.449 0.000 1.136 305 Y CA 1.166 59.052 58.100 -0.356 0.000 1.147 305 Y CB -0.235 37.956 38.460 -0.449 0.000 0.987 305 Y HN 0.093 nan 8.280 nan 0.000 0.509 306 L N 0.137 121.034 121.223 -0.543 0.000 1.990 306 L HA -0.315 4.026 4.340 0.002 0.000 0.213 306 L C 2.841 179.487 176.870 -0.374 0.000 1.072 306 L CA 1.518 56.030 54.840 -0.546 0.000 0.755 306 L CB -1.152 40.523 42.059 -0.639 0.000 0.889 306 L HN 0.381 nan 8.230 nan 0.000 0.432 307 A N -0.132 122.518 122.820 -0.283 0.000 1.877 307 A HA -0.205 4.116 4.320 0.002 0.000 0.216 307 A C 2.556 180.053 177.584 -0.146 0.000 1.186 307 A CA 1.902 53.833 52.037 -0.176 0.000 0.620 307 A CB -0.912 18.032 19.000 -0.094 0.000 0.822 307 A HN 0.422 nan 8.150 nan 0.000 0.443 308 A N -0.617 122.102 122.820 -0.169 0.000 1.892 308 A HA -0.104 4.217 4.320 0.002 0.000 0.218 308 A C 2.248 179.704 177.584 -0.213 0.000 1.188 308 A CA 2.166 54.101 52.037 -0.170 0.000 0.631 308 A CB -1.040 17.827 19.000 -0.222 0.000 0.822 308 A HN 0.480 nan 8.150 nan 0.000 0.447 309 V N -0.702 118.993 119.914 -0.365 0.000 2.453 309 V HA -0.174 3.947 4.120 0.002 0.000 0.247 309 V C 2.689 178.666 176.094 -0.195 0.000 1.048 309 V CA 2.326 64.429 62.300 -0.328 0.000 1.049 309 V CB -1.106 30.440 31.823 -0.462 0.000 0.672 309 V HN 0.612 nan 8.190 nan 0.000 0.457 310 T N 0.422 114.867 114.554 -0.182 0.000 2.812 310 T HA -0.074 4.277 4.350 0.002 0.000 0.264 310 T C 2.095 176.694 174.700 -0.168 0.000 1.042 310 T CA 1.467 63.474 62.100 -0.156 0.000 1.140 310 T CB -0.353 68.426 68.868 -0.148 0.000 0.870 310 T HN 0.541 nan 8.240 nan 0.000 0.445 311 A N 1.720 124.461 122.820 -0.132 0.000 1.902 311 A HA -0.179 4.142 4.320 0.002 0.000 0.217 311 A C 2.202 179.711 177.584 -0.126 0.000 1.181 311 A CA 1.667 53.631 52.037 -0.122 0.000 0.623 311 A CB -0.736 18.277 19.000 0.021 0.000 0.818 311 A HN 0.402 nan 8.150 nan 0.000 0.443 312 D N -0.048 120.335 120.400 -0.029 0.000 2.092 312 D HA -0.147 4.494 4.640 0.002 0.000 0.193 312 D C 2.241 178.496 176.300 -0.074 0.000 0.994 312 D CA 1.674 55.670 54.000 -0.006 0.000 0.828 312 D CB -0.131 40.648 40.800 -0.035 0.000 0.963 312 D HN 0.367 nan 8.370 nan 0.000 0.450 313 A N 0.279 123.040 122.820 -0.097 0.000 1.972 313 A HA -0.182 4.139 4.320 0.002 0.000 0.219 313 A C 2.652 180.159 177.584 -0.130 0.000 1.169 313 A CA 1.369 53.346 52.037 -0.101 0.000 0.635 313 A CB -0.841 18.102 19.000 -0.095 0.000 0.810 313 A HN 0.420 nan 8.150 nan 0.000 0.446 314 C N -1.380 117.817 119.300 -0.171 0.000 2.446 314 C HA -0.053 4.408 4.460 0.002 0.000 0.277 314 C C 2.702 177.572 174.990 -0.200 0.000 1.275 314 C CA 0.966 59.864 59.018 -0.199 0.000 1.727 314 C CB -1.258 26.341 27.740 -0.235 0.000 2.010 314 C HN 0.464 nan 8.230 nan 0.000 0.486 315 V N 1.296 121.072 119.914 -0.231 0.000 2.343 315 V HA -0.244 3.877 4.120 0.002 0.000 0.247 315 V C 2.502 178.534 176.094 -0.103 0.000 1.051 315 V CA 2.229 64.403 62.300 -0.209 0.000 1.036 315 V CB -0.678 30.974 31.823 -0.284 0.000 0.654 315 V HN 0.591 nan 8.190 nan 0.000 0.451 316 K N 0.039 120.387 120.400 -0.086 0.000 2.103 316 K HA -0.205 4.116 4.320 0.002 0.000 0.207 316 K C 2.446 179.009 176.600 -0.061 0.000 1.048 316 K CA 1.762 58.015 56.287 -0.057 0.000 0.930 316 K CB -0.366 32.103 32.500 -0.052 0.000 0.716 316 K HN 0.371 nan 8.250 nan 0.000 0.444 317 S N 0.223 115.868 115.700 -0.092 0.000 2.382 317 S HA -0.170 4.301 4.470 0.002 0.000 0.228 317 S C 1.855 176.404 174.600 -0.085 0.000 1.027 317 S CA 1.280 59.414 58.200 -0.110 0.000 0.991 317 S CB -0.165 62.940 63.200 -0.158 0.000 0.823 317 S HN 0.417 nan 8.310 nan 0.000 0.469 318 Q N 0.357 120.122 119.800 -0.058 0.000 2.030 318 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 318 Q C 2.191 178.289 176.000 0.162 0.000 0.986 318 Q CA 2.033 57.906 55.803 0.116 0.000 0.843 318 Q CB -0.283 28.549 28.738 0.157 0.000 0.904 318 Q HN 0.692 nan 8.270 nan 0.000 0.420 319 E N -0.063 120.169 120.200 0.055 0.000 2.047 319 E HA -0.148 4.203 4.350 0.002 0.000 0.191 319 E C 2.124 178.734 176.600 0.018 0.000 0.987 319 E CA 1.703 58.120 56.400 0.029 0.000 0.799 319 E CB -0.121 29.580 29.700 0.003 0.000 0.752 319 E HN 0.473 nan 8.360 nan 0.000 0.449 320 T N -2.916 111.638 114.554 -0.001 0.000 3.054 320 T HA 0.185 4.536 4.350 0.002 0.000 0.259 320 T C 1.699 176.390 174.700 -0.014 0.000 1.092 320 T CA 0.499 62.591 62.100 -0.013 0.000 1.121 320 T CB 0.299 69.150 68.868 -0.028 0.000 0.912 320 T HN 0.331 nan 8.240 nan 0.000 0.489 321 G N 1.652 110.445 108.800 -0.012 0.000 2.148 321 G HA2 -0.225 3.736 3.960 0.002 0.000 0.254 321 G HA3 -0.225 3.736 3.960 0.002 0.000 0.254 321 G C -0.147 174.695 174.900 -0.097 0.000 0.981 321 G CA 0.055 45.135 45.100 -0.035 0.000 0.670 321 G HN 0.647 nan 8.290 nan 0.000 0.528 322 N N -0.082 118.561 118.700 -0.096 0.000 2.404 322 N HA 0.545 5.286 4.740 0.002 0.000 0.297 322 N C 0.111 175.543 175.510 -0.130 0.000 1.163 322 N CA -0.249 52.738 53.050 -0.105 0.000 0.864 322 N CB 0.935 39.382 38.487 -0.066 0.000 1.247 322 N HN 0.048 nan 8.380 nan 0.000 0.510 323 T N 1.678 116.158 114.554 -0.122 0.000 2.902 323 T HA 0.067 4.418 4.350 0.002 0.000 0.301 323 T C 0.088 174.744 174.700 -0.074 0.000 1.012 323 T CA 0.262 62.302 62.100 -0.101 0.000 1.151 323 T CB 0.215 69.041 68.868 -0.069 0.000 0.946 323 T HN 0.193 nan 8.240 nan 0.000 0.542 324 E N 2.166 122.322 120.200 -0.074 0.000 2.227 324 E HA 0.402 4.753 4.350 0.002 0.000 0.268 324 E C -0.181 176.393 176.600 -0.042 0.000 0.907 324 E CA -0.863 55.502 56.400 -0.058 0.000 0.786 324 E CB 1.637 31.295 29.700 -0.069 0.000 1.191 324 E HN 0.331 nan 8.360 nan 0.000 0.411 325 I N 1.634 122.188 120.570 -0.027 0.000 2.440 325 I HA 0.165 4.336 4.170 0.002 0.000 0.294 325 I C 0.322 176.432 176.117 -0.012 0.000 0.995 325 I CA -0.796 60.498 61.300 -0.011 0.000 1.306 325 I CB 0.920 38.919 38.000 -0.001 0.000 1.407 325 I HN 0.133 nan 8.210 nan 0.000 0.501 326 V N 6.247 126.163 119.914 0.003 0.000 2.406 326 V HA 0.241 4.362 4.120 0.002 0.000 0.272 326 V C 0.330 176.434 176.094 0.016 0.000 1.043 326 V CA -0.614 61.686 62.300 0.001 0.000 0.915 326 V CB 0.876 32.717 31.823 0.029 0.000 0.988 326 V HN 0.664 nan 8.190 nan 0.000 0.466 327 E N 4.666 124.870 120.200 0.006 0.000 2.145 327 E HA 0.648 4.999 4.350 0.002 0.000 0.270 327 E C -1.592 175.043 176.600 0.059 0.000 0.906 327 E CA -0.626 55.795 56.400 0.034 0.000 0.761 327 E CB 1.507 31.225 29.700 0.030 0.000 1.116 327 E HN 0.469 nan 8.360 nan 0.000 0.408 328 L N 3.424 124.713 121.223 0.111 0.000 2.431 328 L HA 0.542 4.883 4.340 0.002 0.000 0.266 328 L C -2.302 174.722 176.870 0.257 0.000 0.978 328 L CA -2.097 52.866 54.840 0.204 0.000 0.822 328 L CB 0.238 42.410 42.059 0.189 0.000 1.310 328 L HN 0.369 nan 8.230 nan 0.000 0.409 329 P HA 0.339 nan 4.420 nan 0.000 0.273 329 P C -0.371 177.108 177.300 0.298 0.000 1.250 329 P CA -0.515 62.754 63.100 0.281 0.000 0.793 329 P CB 0.420 32.283 31.700 0.272 0.000 1.011 330 S N 0.383 116.160 115.700 0.129 0.000 2.552 330 S HA -0.010 4.461 4.470 0.002 0.000 0.289 330 S C 0.412 174.923 174.600 -0.150 0.000 1.304 330 S CA -0.207 58.017 58.200 0.039 0.000 1.063 330 S CB -0.072 63.120 63.200 -0.013 0.000 0.848 330 S HN 0.304 nan 8.310 nan 0.000 0.499 331 K N 3.905 124.178 120.400 -0.212 0.000 2.430 331 K HA 0.045 4.366 4.320 0.002 0.000 0.280 331 K C -2.446 173.836 176.600 -0.531 0.000 1.063 331 K CA -1.276 54.573 56.287 -0.729 0.000 1.071 331 K CB 0.006 32.291 32.500 -0.358 0.000 0.899 331 K HN 0.224 nan 8.250 nan 0.000 0.473 332 P HA -0.031 nan 4.420 nan 0.000 0.265 332 P C -0.133 177.103 177.300 -0.107 0.000 1.193 332 P CA -0.147 62.818 63.100 -0.224 0.000 0.765 332 P CB 0.598 32.249 31.700 -0.081 0.000 0.823 333 D N 1.620 121.980 120.400 -0.065 0.000 2.149 333 D HA -0.216 4.425 4.640 0.002 0.000 0.194 333 D C 1.519 177.791 176.300 -0.046 0.000 1.001 333 D CA 1.266 55.239 54.000 -0.045 0.000 0.849 333 D CB -0.622 40.158 40.800 -0.033 0.000 0.939 333 D HN 0.418 nan 8.370 nan 0.000 0.449 334 F N 0.369 120.180 119.950 -0.232 0.000 2.135 334 F HA -0.326 4.202 4.527 0.003 0.000 0.300 334 F C 1.585 177.096 175.800 -0.482 0.000 1.074 334 F CA 1.543 59.311 58.000 -0.387 0.000 1.262 334 F CB -0.211 38.456 39.000 -0.554 0.000 1.013 334 F HN 0.029 nan 8.300 nan 0.000 0.489 335 Y N -0.228 120.099 120.300 0.044 0.000 2.466 335 Y HA 0.220 4.771 4.550 0.002 0.000 0.272 335 Y C 0.895 176.771 175.900 -0.039 0.000 1.169 335 Y CA -0.169 57.933 58.100 0.004 0.000 1.285 335 Y CB -0.401 38.064 38.460 0.009 0.000 1.078 335 Y HN -0.119 nan 8.280 nan 0.000 0.523 336 K N 0.000 120.403 120.400 0.005 0.000 2.780 336 K HA 0.000 4.321 4.320 0.002 0.000 0.191 336 K CA 0.000 56.290 56.287 0.005 0.000 0.838 336 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543