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 3cuk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLXXXX XPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLXXXX DATA SEQUENCE XNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 R N 2.948 123.483 120.500 0.058 0.000 2.215 2 R HA 0.736 5.076 4.340 -0.000 0.000 0.337 2 R C -0.691 175.641 176.300 0.053 0.000 1.010 2 R CA -0.810 55.318 56.100 0.047 0.000 0.871 2 R CB 1.011 31.323 30.300 0.021 0.000 1.134 2 R HN 0.412 nan 8.270 nan 0.000 0.477 3 V N 3.500 123.456 119.914 0.071 0.000 2.481 3 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 3 V C 0.273 176.339 176.094 -0.048 0.000 1.042 3 V CA -0.821 61.514 62.300 0.057 0.000 0.928 3 V CB 1.840 33.713 31.823 0.084 0.000 0.986 3 V HN 0.411 nan 8.190 nan 0.000 0.462 4 V N 5.393 125.247 119.914 -0.101 0.000 2.378 4 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 4 V C -0.118 175.872 176.094 -0.173 0.000 1.016 4 V CA -0.493 61.659 62.300 -0.246 0.000 0.840 4 V CB 1.917 33.503 31.823 -0.396 0.000 0.994 4 V HN 0.668 nan 8.190 nan 0.000 0.431 5 V N 6.968 126.781 119.914 -0.168 0.000 2.406 5 V HA 0.426 4.546 4.120 -0.000 0.000 0.272 5 V C 0.086 176.124 176.094 -0.093 0.000 1.043 5 V CA -0.298 61.937 62.300 -0.108 0.000 0.915 5 V CB 1.256 33.012 31.823 -0.112 0.000 0.988 5 V HN 0.658 nan 8.190 nan 0.000 0.466 6 I N 4.241 124.799 120.570 -0.020 0.000 2.312 6 I HA 0.803 4.973 4.170 -0.000 0.000 0.290 6 I C 0.655 176.769 176.117 -0.005 0.000 1.008 6 I CA -0.235 61.078 61.300 0.023 0.000 1.226 6 I CB 1.111 39.166 38.000 0.091 0.000 1.371 6 I HN 0.829 nan 8.210 nan 0.000 0.468 7 G N 4.205 112.961 108.800 -0.073 0.000 2.931 7 G HA2 0.271 4.231 3.960 -0.000 0.000 0.675 7 G HA3 0.271 4.231 3.960 -0.000 0.000 0.675 7 G C -0.539 174.264 174.900 -0.161 0.000 1.339 7 G CA -0.260 44.781 45.100 -0.099 0.000 0.866 7 G HN 0.932 nan 8.290 nan 0.000 0.616 8 A N 0.853 123.549 122.820 -0.208 0.000 2.605 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.201 178.746 177.584 -0.064 0.000 1.055 8 A CA 1.212 53.137 52.037 -0.185 0.000 0.969 8 A CB 0.019 18.795 19.000 -0.373 0.000 1.236 8 A HN 2.139 nan 8.150 nan 0.000 0.534 9 G N -1.187 107.585 108.800 -0.047 0.000 2.510 9 G HA2 0.381 4.340 3.960 -0.000 0.000 0.280 9 G HA3 0.381 4.340 3.960 -0.000 0.000 0.280 9 G C 1.108 175.988 174.900 -0.033 0.000 1.386 9 G CA 0.429 45.526 45.100 -0.006 0.000 1.047 9 G HN 0.424 nan 8.290 nan 0.000 0.527 10 V N -0.037 119.859 119.914 -0.029 0.000 2.261 10 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 10 V C 2.792 178.851 176.094 -0.059 0.000 1.047 10 V CA 1.546 63.803 62.300 -0.071 0.000 1.015 10 V CB -0.579 31.244 31.823 -0.001 0.000 0.642 10 V HN 0.518 nan 8.190 nan 0.000 0.446 11 I N 1.189 121.722 120.570 -0.062 0.000 2.118 11 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 11 I C 2.732 178.830 176.117 -0.031 0.000 1.070 11 I CA 2.015 63.276 61.300 -0.065 0.000 1.327 11 I CB -2.363 35.526 38.000 -0.184 0.000 1.034 11 I HN 0.411 nan 8.210 nan 0.000 0.405 12 G N 1.484 110.259 108.800 -0.041 0.000 2.545 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G C 1.807 176.674 174.900 -0.054 0.000 1.218 12 G CA 0.886 45.956 45.100 -0.050 0.000 0.787 12 G HN 0.349 nan 8.290 nan 0.000 0.571 13 L N 0.896 122.085 121.223 -0.057 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.318 180.188 176.870 -0.001 0.000 1.077 13 L CA 1.455 56.271 54.840 -0.040 0.000 0.747 13 L CB -0.737 41.302 42.059 -0.035 0.000 0.896 13 L HN 0.276 nan 8.230 nan 0.000 0.432 14 S N -0.401 115.311 115.700 0.019 0.000 2.372 14 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 14 S C 1.952 176.608 174.600 0.093 0.000 1.044 14 S CA 2.175 60.495 58.200 0.201 0.000 1.050 14 S CB -0.849 62.560 63.200 0.349 0.000 0.901 14 S HN 0.457 nan 8.310 nan 0.000 0.447 15 T N 2.407 116.971 114.554 0.017 0.000 2.737 15 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 15 T C 2.234 176.900 174.700 -0.055 0.000 1.038 15 T CA 1.246 63.323 62.100 -0.039 0.000 1.144 15 T CB -0.624 68.222 68.868 -0.036 0.000 0.866 15 T HN 0.534 nan 8.240 nan 0.000 0.434 16 A N 1.207 124.000 122.820 -0.046 0.000 1.898 16 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 16 A C 2.235 179.814 177.584 -0.007 0.000 1.181 16 A CA 1.137 53.139 52.037 -0.058 0.000 0.620 16 A CB -0.741 18.218 19.000 -0.069 0.000 0.819 16 A HN 0.386 nan 8.150 nan 0.000 0.442 17 L N -0.574 120.669 121.223 0.033 0.000 2.056 17 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 17 L C 2.493 179.427 176.870 0.106 0.000 1.078 17 L CA 2.027 56.921 54.840 0.090 0.000 0.749 17 L CB -1.024 41.121 42.059 0.144 0.000 0.901 17 L HN 0.476 nan 8.230 nan 0.000 0.433 18 C N -0.576 118.745 119.300 0.034 0.000 2.411 18 C HA -0.132 4.328 4.460 -0.000 0.000 0.279 18 C C 2.706 177.658 174.990 -0.063 0.000 1.288 18 C CA 0.929 59.889 59.018 -0.097 0.000 1.764 18 C CB -0.921 26.619 27.740 -0.333 0.000 1.974 18 C HN 0.600 nan 8.230 nan 0.000 0.498 19 I N -1.364 119.176 120.570 -0.050 0.000 2.852 19 I HA -0.077 4.093 4.170 -0.000 0.000 0.264 19 I C 2.513 178.631 176.117 0.003 0.000 1.179 19 I CA 0.859 62.115 61.300 -0.073 0.000 1.480 19 I CB -0.679 37.119 38.000 -0.336 0.000 1.111 19 I HN 0.480 nan 8.210 nan 0.000 0.441 20 H N 0.994 120.034 119.070 -0.050 0.000 2.502 20 H HA -0.049 4.507 4.556 -0.000 0.000 0.283 20 H C 1.727 177.127 175.328 0.119 0.000 1.015 20 H CA 1.198 57.257 56.048 0.018 0.000 1.298 20 H CB 0.543 30.291 29.762 -0.024 0.000 1.411 20 H HN 0.407 nan 8.280 nan 0.000 0.556 21 E N 0.061 120.328 120.200 0.111 0.000 2.060 21 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 21 E C 2.258 178.863 176.600 0.008 0.000 0.974 21 E CA 0.283 56.761 56.400 0.130 0.000 0.808 21 E CB 0.337 30.112 29.700 0.124 0.000 0.768 21 E HN 0.268 nan 8.360 nan 0.000 0.453 22 R N -0.951 119.452 120.500 -0.162 0.000 2.193 22 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 22 R C 0.888 176.791 176.300 -0.662 0.000 1.055 22 R CA 0.941 56.763 56.100 -0.464 0.000 0.995 22 R CB 0.214 30.128 30.300 -0.643 0.000 0.893 22 R HN 0.233 nan 8.270 nan 0.000 0.459 23 Y N -1.857 118.394 120.300 -0.082 0.000 2.527 23 Y HA 0.096 4.646 4.550 -0.000 0.000 0.247 23 Y C 1.439 177.265 175.900 -0.124 0.000 1.138 23 Y CA -0.273 57.782 58.100 -0.075 0.000 1.228 23 Y CB 0.416 38.882 38.460 0.010 0.000 1.252 23 Y HN 0.235 nan 8.280 nan 0.000 0.531 24 H N -1.899 117.079 119.070 -0.154 0.000 2.524 24 H HA -0.044 4.511 4.556 -0.000 0.000 0.282 24 H C 2.062 177.338 175.328 -0.086 0.000 1.016 24 H CA 1.152 57.075 56.048 -0.209 0.000 1.270 24 H CB -0.192 29.242 29.762 -0.547 0.000 1.394 24 H HN 0.113 nan 8.280 nan 0.000 0.568 25 S N 0.773 116.006 115.700 -0.777 0.000 2.436 25 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 25 S C 1.970 176.481 174.600 -0.148 0.000 1.014 25 S CA 0.636 58.560 58.200 -0.460 0.000 0.950 25 S CB -0.620 62.312 63.200 -0.446 0.000 0.784 25 S HN 0.466 nan 8.310 nan 0.000 0.504 26 V N -1.155 118.723 119.914 -0.059 0.000 3.541 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.267 26 V C 0.349 176.475 176.094 0.054 0.000 1.213 26 V CA -0.138 62.180 62.300 0.031 0.000 1.149 26 V CB -0.976 30.902 31.823 0.092 0.000 0.822 26 V HN 0.406 nan 8.190 nan 0.000 0.462 27 L N 0.261 121.521 121.223 0.061 0.000 2.323 27 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 27 L C 0.528 177.434 176.870 0.059 0.000 1.012 27 L CA 0.048 54.927 54.840 0.066 0.000 0.820 27 L CB 1.822 43.941 42.059 0.100 0.000 1.334 27 L HN 0.179 nan 8.230 nan 0.000 0.427 28 Q N -0.400 119.432 119.800 0.054 0.000 7.917 28 Q HA -0.049 4.291 4.340 -0.000 0.000 0.367 28 Q C -2.241 173.786 176.000 0.045 0.000 0.943 28 Q CA -0.092 55.738 55.803 0.045 0.000 0.545 28 Q CB -0.641 28.122 28.738 0.042 0.000 0.166 28 Q HN 0.689 nan 8.270 nan 0.000 0.903 29 P HA 0.414 nan 4.420 nan 0.000 0.280 29 P C -0.893 176.459 177.300 0.086 0.000 1.272 29 P CA -0.619 62.524 63.100 0.072 0.000 0.819 29 P CB 0.678 32.422 31.700 0.073 0.000 1.122 30 L N 1.488 122.776 121.223 0.107 0.000 2.305 30 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 30 L C -0.458 176.487 176.870 0.125 0.000 1.085 30 L CA 0.255 55.171 54.840 0.126 0.000 0.813 30 L CB -0.151 41.989 42.059 0.135 0.000 1.157 30 L HN 0.400 nan 8.230 nan 0.000 0.436 31 D N 5.777 126.242 120.400 0.107 0.000 2.421 31 D HA 0.277 4.917 4.640 -0.000 0.000 0.254 31 D C -0.997 175.346 176.300 0.073 0.000 1.238 31 D CA -0.341 53.714 54.000 0.092 0.000 0.919 31 D CB 0.563 41.410 40.800 0.078 0.000 1.152 31 D HN 0.349 nan 8.370 nan 0.000 0.552 32 I N 2.469 123.080 120.570 0.068 0.000 2.359 32 I HA 0.394 4.563 4.170 -0.000 0.000 0.294 32 I C 0.341 176.475 176.117 0.027 0.000 0.987 32 I CA -0.623 60.690 61.300 0.022 0.000 1.225 32 I CB 1.310 39.312 38.000 0.002 0.000 1.366 32 I HN 0.152 nan 8.210 nan 0.000 0.466 33 K N 4.881 125.275 120.400 -0.009 0.000 2.427 33 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 33 K C -1.236 175.317 176.600 -0.079 0.000 0.931 33 K CA -0.746 55.572 56.287 0.051 0.000 0.793 33 K CB 3.214 35.797 32.500 0.137 0.000 1.211 33 K HN 0.291 nan 8.250 nan 0.000 0.426 34 V N 3.857 123.748 119.914 -0.038 0.000 2.350 34 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 34 V C -0.887 175.365 176.094 0.264 0.000 1.028 34 V CA -0.751 61.465 62.300 -0.139 0.000 0.860 34 V CB 0.170 31.616 31.823 -0.628 0.000 0.990 34 V HN 0.538 nan 8.190 nan 0.000 0.453 35 Y N 3.224 123.561 120.300 0.062 0.000 2.326 35 Y HA 0.806 5.356 4.550 -0.000 0.000 0.337 35 Y C 0.423 176.284 175.900 -0.065 0.000 1.023 35 Y CA -1.342 56.812 58.100 0.090 0.000 1.143 35 Y CB 1.559 40.049 38.460 0.051 0.000 1.183 35 Y HN 0.753 nan 8.280 nan 0.000 0.485 36 A N 2.222 125.062 122.820 0.034 0.000 2.612 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.293 36 A C 0.125 177.557 177.584 -0.254 0.000 1.075 36 A CA -0.536 51.316 52.037 -0.308 0.000 0.680 36 A CB 1.139 19.613 19.000 -0.877 0.000 1.279 36 A HN 0.625 nan 8.150 nan 0.000 0.411 37 D N 0.099 120.329 120.400 -0.284 0.000 2.301 37 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 37 D C 0.289 176.469 176.300 -0.200 0.000 0.979 37 D CA 0.525 54.405 54.000 -0.199 0.000 0.874 37 D CB 0.329 41.009 40.800 -0.199 0.000 0.968 37 D HN 0.486 nan 8.370 nan 0.000 0.510 38 R N -0.244 120.054 120.500 -0.338 0.000 2.480 38 R HA 0.499 4.839 4.340 -0.000 0.000 0.306 38 R C -1.182 174.929 176.300 -0.315 0.000 0.958 38 R CA -0.627 55.352 56.100 -0.202 0.000 0.861 38 R CB 1.544 31.746 30.300 -0.165 0.000 1.171 38 R HN -0.090 nan 8.270 nan 0.000 0.445 39 F N 0.224 120.194 119.950 0.034 0.000 2.523 39 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 39 F C 0.970 176.803 175.800 0.055 0.000 1.061 39 F CA -0.725 57.315 58.000 0.067 0.000 0.967 39 F CB 1.601 40.660 39.000 0.099 0.000 1.218 39 F HN 0.449 nan 8.300 nan 0.000 0.480 40 T N -0.356 114.345 114.554 0.245 0.000 2.923 40 T HA 0.031 4.381 4.350 -0.000 0.000 0.320 40 T C -2.141 172.643 174.700 0.140 0.000 1.074 40 T CA -0.897 61.298 62.100 0.158 0.000 1.131 40 T CB -0.002 68.945 68.868 0.131 0.000 1.058 40 T HN 0.330 nan 8.240 nan 0.000 0.535 41 P HA 0.328 nan 4.420 nan 0.000 0.243 41 P C 0.246 177.599 177.300 0.088 0.000 1.672 41 P CA -0.202 62.953 63.100 0.092 0.000 1.000 41 P CB -0.330 31.414 31.700 0.072 0.000 1.562 42 L N -1.166 120.113 121.223 0.095 0.000 2.685 42 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 42 L C 1.121 178.045 176.870 0.089 0.000 1.173 42 L CA -0.068 54.821 54.840 0.081 0.000 0.961 42 L CB -0.919 41.181 42.059 0.069 0.000 1.217 42 L HN 0.018 nan 8.230 nan 0.000 0.478 43 T N -5.067 109.545 114.554 0.097 0.000 2.912 43 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 43 T C 1.233 176.024 174.700 0.151 0.000 0.989 43 T CA -0.150 62.030 62.100 0.134 0.000 0.995 43 T CB 1.509 70.437 68.868 0.100 0.000 1.077 43 T HN 0.043 nan 8.240 nan 0.000 0.531 44 T N 1.062 115.731 114.554 0.192 0.000 2.674 44 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 44 T C 2.139 176.883 174.700 0.073 0.000 1.039 44 T CA 1.892 64.061 62.100 0.114 0.000 1.150 44 T CB -1.164 67.759 68.868 0.092 0.000 0.864 44 T HN 0.811 nan 8.240 nan 0.000 0.427 45 T N 2.370 116.971 114.554 0.078 0.000 2.755 45 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 45 T C 1.555 176.302 174.700 0.078 0.000 1.041 45 T CA 1.549 63.692 62.100 0.071 0.000 1.147 45 T CB -0.529 68.379 68.868 0.067 0.000 0.847 45 T HN 0.466 nan 8.240 nan 0.000 0.478 46 D N 0.268 120.716 120.400 0.080 0.000 2.224 46 D HA -0.003 4.636 4.640 -0.000 0.000 0.205 46 D C 2.127 178.467 176.300 0.067 0.000 0.965 46 D CA 0.617 54.664 54.000 0.079 0.000 0.852 46 D CB 0.016 40.864 40.800 0.081 0.000 0.947 46 D HN 0.286 nan 8.370 nan 0.000 0.494 47 V N 1.654 121.601 119.914 0.054 0.000 2.667 47 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 47 V C 1.315 177.442 176.094 0.055 0.000 1.065 47 V CA 0.514 62.840 62.300 0.044 0.000 1.083 47 V CB -0.560 31.272 31.823 0.015 0.000 0.692 47 V HN 0.106 nan 8.190 nan 0.000 0.468 48 A N 0.212 123.063 122.820 0.053 0.000 2.520 48 A HA 0.471 4.791 4.320 -0.000 0.000 0.245 48 A C 1.695 179.311 177.584 0.054 0.000 1.072 48 A CA 0.528 52.595 52.037 0.051 0.000 0.761 48 A CB 0.300 19.323 19.000 0.040 0.000 1.004 48 A HN 0.500 nan 8.150 nan 0.000 0.499 49 A N 2.443 125.294 122.820 0.051 0.000 1.978 49 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 49 A C 1.956 179.533 177.584 -0.011 0.000 1.170 49 A CA 1.836 53.895 52.037 0.036 0.000 0.636 49 A CB -0.867 18.147 19.000 0.023 0.000 0.810 49 A HN 2.732 nan 8.150 nan 0.000 0.448 50 G N -2.345 106.438 108.800 -0.030 0.000 2.140 50 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.211 50 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.211 50 G C -0.060 174.774 174.900 -0.110 0.000 1.013 50 G CA 0.132 45.209 45.100 -0.039 0.000 0.705 50 G HN 1.018 nan 8.290 nan 0.000 0.508 51 L N 0.186 121.318 121.223 -0.150 0.000 2.380 51 L HA 0.691 5.030 4.340 -0.000 0.000 0.273 51 L C 0.454 177.246 176.870 -0.131 0.000 1.138 51 L CA -1.145 53.561 54.840 -0.224 0.000 0.832 51 L CB 0.504 42.349 42.059 -0.357 0.000 1.124 51 L HN 0.245 nan 8.230 nan 0.000 0.454 52 W N 7.186 128.322 121.300 -0.273 0.000 2.387 52 W HA 0.489 5.149 4.660 -0.000 0.000 0.310 52 W C -0.521 175.847 176.519 -0.252 0.000 1.181 52 W CA -0.159 57.078 57.345 -0.181 0.000 1.333 52 W CB 0.219 29.607 29.460 -0.120 0.000 1.286 52 W HN 0.646 nan 8.180 nan 0.000 0.455 53 Q N 7.409 126.856 119.800 -0.589 0.000 2.507 53 Q HA 0.215 4.555 4.340 -0.000 0.000 0.242 53 Q C -2.639 172.902 176.000 -0.765 0.000 0.911 53 Q CA -1.418 53.903 55.803 -0.802 0.000 1.019 53 Q CB 1.844 30.332 28.738 -0.416 0.000 1.523 53 Q HN 0.175 nan 8.270 nan 0.000 0.459 54 P HA 0.108 nan 4.420 nan 0.000 0.275 54 P C -0.609 176.661 177.300 -0.049 0.000 1.266 54 P CA -0.139 62.598 63.100 -0.605 0.000 0.793 54 P CB 0.446 31.759 31.700 -0.644 0.000 1.074 55 Y N -0.979 119.229 120.300 -0.154 0.000 2.341 55 Y HA -0.045 4.504 4.550 -0.000 0.000 0.357 55 Y C 1.401 177.395 175.900 0.156 0.000 1.261 55 Y CA -0.583 57.486 58.100 -0.051 0.000 1.547 55 Y CB -0.146 38.253 38.460 -0.100 0.000 1.363 55 Y HN 0.068 nan 8.280 nan 0.000 0.692 63 Q N 0.938 120.502 119.800 -0.393 0.000 2.378 63 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 63 Q C 1.806 177.256 176.000 -0.917 0.000 0.954 63 Q CA 1.211 56.663 55.803 -0.586 0.000 0.901 63 Q CB -0.010 28.330 28.738 -0.663 0.000 0.981 63 Q HN 0.518 nan 8.270 nan 0.000 0.483 64 E N 1.240 120.985 120.200 -0.759 0.000 2.110 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 64 E C 2.027 178.469 176.600 -0.263 0.000 0.988 64 E CA 1.011 57.073 56.400 -0.564 0.000 0.804 64 E CB -0.157 29.363 29.700 -0.300 0.000 0.745 64 E HN 0.493 nan 8.360 nan 0.000 0.458 65 A N 1.866 124.546 122.820 -0.233 0.000 1.908 65 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 65 A C 1.697 179.270 177.584 -0.018 0.000 1.181 65 A CA 1.918 53.898 52.037 -0.094 0.000 0.627 65 A CB -0.393 18.557 19.000 -0.083 0.000 0.818 65 A HN 0.107 nan 8.150 nan 0.000 0.445 66 D N -1.229 119.103 120.400 -0.113 0.000 2.144 66 D HA -0.142 4.497 4.640 -0.000 0.000 0.200 66 D C 1.720 178.135 176.300 0.192 0.000 0.978 66 D CA 0.901 54.898 54.000 -0.005 0.000 0.833 66 D CB -0.291 40.458 40.800 -0.084 0.000 0.961 66 D HN 0.678 nan 8.370 nan 0.000 0.470 67 W N 1.381 122.723 121.300 0.070 0.000 2.379 67 W HA 0.014 4.674 4.660 -0.000 0.000 0.307 67 W C 2.631 179.249 176.519 0.165 0.000 1.200 67 W CA 0.218 57.620 57.345 0.096 0.000 1.297 67 W CB -1.384 28.117 29.460 0.070 0.000 1.140 67 W HN -0.082 nan 8.180 nan 0.000 0.507 68 S N 0.102 116.043 115.700 0.402 0.000 2.369 68 S HA -0.321 4.149 4.470 -0.000 0.000 0.225 68 S C 1.827 176.800 174.600 0.621 0.000 1.043 68 S CA 2.164 60.604 58.200 0.400 0.000 1.074 68 S CB -0.810 62.483 63.200 0.155 0.000 0.962 68 S HN 0.412 nan 8.310 nan 0.000 0.433 69 Q N 0.568 120.639 119.800 0.453 0.000 2.124 69 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 69 Q C 2.212 178.396 176.000 0.306 0.000 0.977 69 Q CA 1.442 57.454 55.803 0.348 0.000 0.850 69 Q CB -0.213 28.631 28.738 0.178 0.000 0.901 69 Q HN 0.580 nan 8.270 nan 0.000 0.429 70 Q N -0.419 119.570 119.800 0.315 0.000 2.135 70 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 70 Q C 1.771 178.003 176.000 0.388 0.000 0.981 70 Q CA 2.210 58.199 55.803 0.309 0.000 0.856 70 Q CB 0.077 28.998 28.738 0.304 0.000 0.902 70 Q HN 0.401 nan 8.270 nan 0.000 0.425 71 T N -0.309 114.505 114.554 0.432 0.000 2.857 71 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 71 T C 1.169 176.027 174.700 0.263 0.000 1.048 71 T CA 0.893 63.238 62.100 0.410 0.000 1.139 71 T CB -0.273 68.812 68.868 0.361 0.000 0.874 71 T HN 0.302 nan 8.240 nan 0.000 0.455 72 F N 2.146 122.106 119.950 0.017 0.000 2.084 72 F HA -0.104 4.423 4.527 -0.000 0.000 0.296 72 F C 2.099 177.738 175.800 -0.268 0.000 1.111 72 F CA 1.247 58.995 58.000 -0.420 0.000 1.224 72 F CB -0.039 38.451 39.000 -0.850 0.000 0.991 72 F HN 0.033 nan 8.300 nan 0.000 0.471 73 D N -0.871 119.651 120.400 0.205 0.000 2.178 73 D HA -0.230 4.410 4.640 -0.000 0.000 0.201 73 D C 1.826 178.129 176.300 0.005 0.000 0.980 73 D CA 1.281 55.350 54.000 0.115 0.000 0.842 73 D CB -0.592 40.281 40.800 0.121 0.000 0.948 73 D HN 0.417 nan 8.370 nan 0.000 0.472 74 Y N 1.436 121.707 120.300 -0.049 0.000 2.163 74 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 74 Y C 2.192 177.927 175.900 -0.275 0.000 1.136 74 Y CA 1.155 59.184 58.100 -0.118 0.000 1.147 74 Y CB -0.500 37.956 38.460 -0.007 0.000 0.987 74 Y HN -0.130 nan 8.280 nan 0.000 0.509 75 L N -0.319 120.533 121.223 -0.618 0.000 2.046 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 75 L C 2.629 179.118 176.870 -0.636 0.000 1.077 75 L CA 1.089 55.509 54.840 -0.699 0.000 0.747 75 L CB -0.660 41.059 42.059 -0.567 0.000 0.896 75 L HN 0.352 nan 8.230 nan 0.000 0.432 76 L N 0.054 120.920 121.223 -0.594 0.000 2.012 76 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 76 L C 2.655 179.263 176.870 -0.436 0.000 1.073 76 L CA 2.101 56.654 54.840 -0.479 0.000 0.748 76 L CB -0.401 41.467 42.059 -0.318 0.000 0.891 76 L HN 0.449 nan 8.230 nan 0.000 0.431 77 S N -2.183 113.232 115.700 -0.475 0.000 2.641 77 S HA -0.169 4.301 4.470 -0.000 0.000 0.239 77 S C 0.880 175.027 174.600 -0.755 0.000 0.972 77 S CA 0.751 58.641 58.200 -0.517 0.000 0.954 77 S CB -0.689 62.247 63.200 -0.441 0.000 0.767 77 S HN 0.666 nan 8.310 nan 0.000 0.539 78 H N -1.600 117.225 119.070 -0.408 0.000 3.230 78 H HA 0.369 4.925 4.556 -0.000 0.000 0.259 78 H C 1.492 176.640 175.328 -0.299 0.000 1.195 78 H CA 0.163 56.002 56.048 -0.349 0.000 1.112 78 H CB 0.698 30.191 29.762 -0.448 0.000 1.638 78 H HN 0.284 nan 8.280 nan 0.000 0.624 79 V N 0.339 120.094 119.914 -0.264 0.000 2.427 79 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 79 V C 0.937 176.984 176.094 -0.079 0.000 1.051 79 V CA 2.049 64.193 62.300 -0.260 0.000 1.048 79 V CB -0.154 31.413 31.823 -0.427 0.000 0.666 79 V HN 0.600 nan 8.190 nan 0.000 0.456 80 H N -0.735 118.284 119.070 -0.084 0.000 2.487 80 H HA 0.349 4.905 4.556 -0.000 0.000 0.290 80 H C 0.968 176.274 175.328 -0.038 0.000 1.081 80 H CA 0.180 56.196 56.048 -0.053 0.000 1.116 80 H CB 0.359 30.095 29.762 -0.043 0.000 1.560 80 H HN 0.509 nan 8.280 nan 0.000 0.548 81 S N 0.899 116.636 115.700 0.062 0.000 2.730 81 S HA 0.164 4.633 4.470 -0.000 0.000 0.284 81 S C -0.951 173.666 174.600 0.027 0.000 1.153 81 S CA -1.396 56.832 58.200 0.047 0.000 0.995 81 S CB 1.526 64.766 63.200 0.068 0.000 1.058 81 S HN -0.003 nan 8.310 nan 0.000 0.552 82 P HA -0.171 nan 4.420 nan 0.000 0.216 82 P C 0.552 177.862 177.300 0.017 0.000 1.157 82 P CA 1.501 64.616 63.100 0.026 0.000 0.880 82 P CB -0.396 31.328 31.700 0.040 0.000 0.791 83 N N 0.008 118.711 118.700 0.005 0.000 2.512 83 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 83 N C 1.735 177.167 175.510 -0.130 0.000 1.073 83 N CA 1.004 54.046 53.050 -0.013 0.000 0.911 83 N CB -0.725 37.777 38.487 0.025 0.000 0.964 83 N HN 0.204 nan 8.380 nan 0.000 0.447 84 A N 1.531 124.277 122.820 -0.123 0.000 1.898 84 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 84 A C 2.163 179.682 177.584 -0.109 0.000 1.181 84 A CA 1.136 53.074 52.037 -0.165 0.000 0.620 84 A CB -0.469 18.468 19.000 -0.105 0.000 0.819 84 A HN 0.302 nan 8.150 nan 0.000 0.442 85 E N 0.287 120.458 120.200 -0.048 0.000 2.085 85 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 85 E C 1.582 178.179 176.600 -0.004 0.000 0.994 85 E CA 1.445 57.834 56.400 -0.020 0.000 0.801 85 E CB -0.221 29.471 29.700 -0.014 0.000 0.743 85 E HN 0.598 nan 8.360 nan 0.000 0.453 86 N N 0.558 119.263 118.700 0.008 0.000 2.104 86 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 86 N C 1.868 177.406 175.510 0.048 0.000 1.024 86 N CA 0.896 53.992 53.050 0.077 0.000 0.853 86 N CB -0.329 38.274 38.487 0.193 0.000 1.008 86 N HN 0.166 nan 8.380 nan 0.000 0.424 87 L N 0.507 121.634 121.223 -0.160 0.000 2.362 87 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 87 L C 1.240 178.058 176.870 -0.087 0.000 1.134 87 L CA 0.584 55.267 54.840 -0.261 0.000 0.807 87 L CB -0.931 40.772 42.059 -0.593 0.000 0.927 87 L HN 0.251 nan 8.230 nan 0.000 0.447 88 G N 0.640 109.428 108.800 -0.021 0.000 2.371 88 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 88 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 88 G C -0.196 174.731 174.900 0.046 0.000 1.014 88 G CA 0.501 45.635 45.100 0.057 0.000 1.097 88 G HN 0.221 nan 8.290 nan 0.000 0.512 89 L N 1.133 122.340 121.223 -0.027 0.000 2.313 89 L HA 0.957 5.296 4.340 -0.000 0.000 0.283 89 L C -0.230 176.684 176.870 0.073 0.000 1.013 89 L CA -1.612 53.159 54.840 -0.115 0.000 0.816 89 L CB 0.979 42.865 42.059 -0.288 0.000 1.236 89 L HN 0.622 nan 8.230 nan 0.000 0.419 90 F N 3.300 123.155 119.950 -0.159 0.000 2.693 90 F HA 0.597 5.123 4.527 -0.000 0.000 0.309 90 F C -2.018 173.712 175.800 -0.117 0.000 1.129 90 F CA -1.310 56.623 58.000 -0.111 0.000 0.948 90 F CB 0.988 39.953 39.000 -0.060 0.000 1.315 90 F HN 0.273 nan 8.300 nan 0.000 0.447 91 L N 3.634 124.906 121.223 0.080 0.000 2.305 91 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 91 L C -0.519 176.435 176.870 0.140 0.000 1.085 91 L CA -0.739 54.109 54.840 0.014 0.000 0.813 91 L CB 1.549 43.637 42.059 0.048 0.000 1.157 91 L HN 0.780 nan 8.230 nan 0.000 0.436 92 I N 1.474 122.087 120.570 0.072 0.000 2.827 92 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 92 I C -0.445 175.760 176.117 0.147 0.000 1.235 92 I CA -0.068 61.318 61.300 0.144 0.000 1.021 92 I CB 2.435 40.542 38.000 0.179 0.000 1.259 92 I HN 0.554 nan 8.210 nan 0.000 0.427 93 S N 3.069 118.760 115.700 -0.014 0.000 2.758 93 S HA 1.019 5.488 4.470 -0.000 0.000 0.292 93 S C -0.065 173.961 174.600 -0.958 0.000 1.131 93 S CA 0.054 58.042 58.200 -0.353 0.000 0.997 93 S CB 1.713 64.831 63.200 -0.137 0.000 1.111 93 S HN 1.126 nan 8.310 nan 0.000 0.552 94 G N -0.390 107.305 108.800 -1.841 0.000 2.340 94 G HA2 0.254 4.214 3.960 -0.000 0.000 0.282 94 G HA3 0.254 4.214 3.960 -0.000 0.000 0.282 94 G C -2.373 171.337 174.900 -1.985 0.000 1.312 94 G CA -0.966 43.002 45.100 -1.886 0.000 0.942 94 G HN 0.489 nan 8.290 nan 0.000 0.495 95 Y N 0.296 120.113 120.300 -0.805 0.000 2.377 95 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 95 Y C 0.343 176.121 175.900 -0.203 0.000 1.011 95 Y CA -0.739 57.153 58.100 -0.346 0.000 1.093 95 Y CB 2.111 40.380 38.460 -0.317 0.000 1.201 95 Y HN 0.477 nan 8.280 nan 0.000 0.455 96 N N 2.956 121.706 118.700 0.083 0.000 2.392 96 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 96 N C -1.560 173.542 175.510 -0.679 0.000 1.003 96 N CA -0.525 52.444 53.050 -0.136 0.000 0.892 96 N CB 1.226 39.885 38.487 0.287 0.000 1.193 96 N HN 0.433 nan 8.380 nan 0.000 0.487 97 L N 2.410 122.976 121.223 -1.094 0.000 2.342 97 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 97 L C -0.926 175.106 176.870 -1.397 0.000 1.008 97 L CA -0.828 53.280 54.840 -1.220 0.000 0.818 97 L CB 0.923 42.159 42.059 -1.373 0.000 1.296 97 L HN 0.420 nan 8.230 nan 0.000 0.427 98 F N -1.844 117.975 119.950 -0.219 0.000 2.685 98 F HA 0.364 4.891 4.527 -0.000 0.000 0.315 98 F C 0.512 176.331 175.800 0.032 0.000 1.126 98 F CA -0.775 57.179 58.000 -0.076 0.000 0.950 98 F CB 1.285 40.274 39.000 -0.018 0.000 1.360 98 F HN 0.354 nan 8.300 nan 0.000 0.469 99 H N -1.325 118.014 119.070 0.448 0.000 2.520 99 H HA 0.285 4.841 4.556 -0.000 0.000 0.279 99 H C -0.334 175.096 175.328 0.169 0.000 0.990 99 H CA 0.555 56.754 56.048 0.251 0.000 1.288 99 H CB 0.619 30.464 29.762 0.139 0.000 1.446 99 H HN 0.511 nan 8.280 nan 0.000 0.538 100 E N -0.345 119.996 120.200 0.235 0.000 2.416 100 E HA 0.597 4.946 4.350 -0.000 0.000 0.273 100 E C -1.010 175.457 176.600 -0.222 0.000 0.935 100 E CA -0.986 55.427 56.400 0.021 0.000 0.784 100 E CB 2.126 31.829 29.700 0.006 0.000 1.301 100 E HN 0.258 nan 8.360 nan 0.000 0.454 101 A N 1.601 124.141 122.820 -0.466 0.000 2.498 101 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 101 A C -0.281 177.005 177.584 -0.497 0.000 1.068 101 A CA 0.451 51.989 52.037 -0.832 0.000 0.766 101 A CB -0.300 18.335 19.000 -0.609 0.000 1.003 101 A HN 0.530 nan 8.150 nan 0.000 0.497 102 I N 1.435 121.721 120.570 -0.473 0.000 2.667 102 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 102 I C -2.712 173.361 176.117 -0.074 0.000 1.267 102 I CA -1.777 59.343 61.300 -0.300 0.000 1.055 102 I CB 2.028 39.753 38.000 -0.458 0.000 1.294 102 I HN 0.462 nan 8.210 nan 0.000 0.429 103 P HA -0.091 nan 4.420 nan 0.000 0.261 103 P C -0.742 176.644 177.300 0.142 0.000 1.133 103 P CA 0.481 63.596 63.100 0.024 0.000 0.756 103 P CB 0.121 31.793 31.700 -0.045 0.000 0.726 104 D N 4.365 124.836 120.400 0.118 0.000 2.703 104 D HA -0.057 4.583 4.640 -0.000 0.000 0.225 104 D C -1.604 174.434 176.300 -0.437 0.000 1.119 104 D CA 0.192 54.074 54.000 -0.197 0.000 0.845 104 D CB -0.377 40.286 40.800 -0.229 0.000 1.182 104 D HN 0.324 nan 8.370 nan 0.000 0.493 105 P HA 0.133 nan 4.420 nan 0.000 0.280 105 P C 0.185 176.941 177.300 -0.906 0.000 1.272 105 P CA -0.530 61.980 63.100 -0.983 0.000 0.819 105 P CB 0.969 31.502 31.700 -1.946 0.000 1.122 106 S N -0.586 114.722 115.700 -0.653 0.000 2.428 106 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 106 S C 1.716 176.152 174.600 -0.273 0.000 1.014 106 S CA 0.373 58.357 58.200 -0.360 0.000 0.957 106 S CB -1.108 61.983 63.200 -0.181 0.000 0.784 106 S HN 0.686 nan 8.310 nan 0.000 0.499 107 W N 2.602 123.758 121.300 -0.240 0.000 2.699 107 W HA 0.220 4.879 4.660 -0.000 0.000 0.249 107 W C 1.560 177.840 176.519 -0.399 0.000 1.280 107 W CA 0.366 57.587 57.345 -0.206 0.000 1.345 107 W CB -0.742 28.718 29.460 -0.001 0.000 1.128 107 W HN 0.352 nan 8.180 nan 0.000 0.642 108 K N 1.617 121.608 120.400 -0.681 0.000 2.195 108 K HA -0.305 4.015 4.320 -0.000 0.000 0.216 108 K C 1.042 177.353 176.600 -0.481 0.000 1.039 108 K CA 2.771 58.465 56.287 -0.987 0.000 0.940 108 K CB -0.575 31.358 32.500 -0.946 0.000 0.778 108 K HN 0.122 nan 8.250 nan 0.000 0.475 109 D N -1.366 118.851 120.400 -0.304 0.000 2.369 109 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 109 D C 1.141 177.314 176.300 -0.213 0.000 1.077 109 D CA 0.468 54.348 54.000 -0.200 0.000 0.842 109 D CB 0.549 41.252 40.800 -0.160 0.000 0.947 109 D HN 0.355 nan 8.370 nan 0.000 0.509 110 T N 1.026 115.420 114.554 -0.267 0.000 2.770 110 T HA -0.038 4.312 4.350 -0.000 0.000 0.258 110 T C 1.559 175.751 174.700 -0.847 0.000 1.039 110 T CA 0.555 62.353 62.100 -0.502 0.000 1.143 110 T CB -0.050 68.517 68.868 -0.502 0.000 0.866 110 T HN 0.069 nan 8.240 nan 0.000 0.428 111 V N 0.300 119.813 119.914 -0.669 0.000 3.697 111 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 111 V C -0.074 175.947 176.094 -0.122 0.000 1.041 111 V CA -0.924 61.086 62.300 -0.483 0.000 1.045 111 V CB -0.007 31.801 31.823 -0.025 0.000 1.227 111 V HN 0.269 nan 8.190 nan 0.000 0.448 112 L N 1.361 122.646 121.223 0.103 0.000 2.313 112 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 112 L C 1.021 178.024 176.870 0.221 0.000 1.013 112 L CA -0.001 54.922 54.840 0.137 0.000 0.816 112 L CB 1.100 43.249 42.059 0.150 0.000 1.236 112 L HN 1.226 nan 8.230 nan 0.000 0.419 113 G N 2.543 111.455 108.800 0.187 0.000 2.221 113 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 113 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 113 G C -0.066 174.986 174.900 0.253 0.000 1.041 113 G CA -0.258 44.963 45.100 0.201 0.000 0.807 113 G HN 0.501 nan 8.290 nan 0.000 0.502 114 F N 1.656 121.676 119.950 0.117 0.000 2.602 114 F HA 0.501 5.028 4.527 -0.000 0.000 0.385 114 F C 1.077 176.921 175.800 0.073 0.000 1.063 114 F CA 0.609 58.663 58.000 0.090 0.000 1.233 114 F CB 0.410 39.358 39.000 -0.088 0.000 1.067 114 F HN 0.649 nan 8.300 nan 0.000 0.564 115 R N 3.799 123.914 120.500 -0.642 0.000 2.762 115 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 115 R C -1.682 174.389 176.300 -0.381 0.000 1.038 115 R CA -1.434 54.435 56.100 -0.386 0.000 0.906 115 R CB 1.127 31.380 30.300 -0.078 0.000 1.259 115 R HN 0.413 nan 8.270 nan 0.000 0.457 116 K N 0.607 120.964 120.400 -0.071 0.000 2.095 116 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 116 K C -0.374 176.258 176.600 0.053 0.000 0.977 116 K CA -0.766 55.584 56.287 0.105 0.000 0.900 116 K CB 1.063 33.649 32.500 0.143 0.000 1.060 116 K HN 0.272 nan 8.250 nan 0.000 0.449 117 L N 1.973 123.216 121.223 0.034 0.000 2.417 117 L HA 0.153 4.492 4.340 -0.000 0.000 0.268 117 L C 0.775 177.654 176.870 0.015 0.000 1.158 117 L CA -0.279 54.599 54.840 0.062 0.000 0.819 117 L CB 0.936 43.053 42.059 0.098 0.000 1.112 117 L HN 0.829 nan 8.230 nan 0.000 0.458 118 T N -1.017 113.545 114.554 0.013 0.000 2.847 118 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 118 T C -1.758 172.944 174.700 0.004 0.000 0.984 118 T CA -1.623 60.477 62.100 0.000 0.000 0.988 118 T CB 1.242 70.097 68.868 -0.022 0.000 1.040 118 T HN 0.412 nan 8.240 nan 0.000 0.528 119 P HA -0.116 nan 4.420 nan 0.000 0.215 119 P C 1.512 178.801 177.300 -0.019 0.000 1.157 119 P CA 1.075 64.178 63.100 0.006 0.000 0.863 119 P CB 0.022 31.729 31.700 0.012 0.000 0.787 120 R N 0.541 121.021 120.500 -0.033 0.000 2.119 120 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 120 R C 2.199 178.441 176.300 -0.096 0.000 1.146 120 R CA 1.523 57.587 56.100 -0.060 0.000 0.962 120 R CB -1.069 29.196 30.300 -0.058 0.000 0.863 120 R HN 0.407 nan 8.270 nan 0.000 0.442 121 E N 0.768 120.920 120.200 -0.079 0.000 2.204 121 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 121 E C 1.998 178.499 176.600 -0.165 0.000 0.989 121 E CA 0.765 57.098 56.400 -0.111 0.000 0.824 121 E CB -0.058 29.650 29.700 0.014 0.000 0.756 121 E HN 0.344 nan 8.360 nan 0.000 0.477 122 L N 0.950 122.139 121.223 -0.057 0.000 2.395 122 L HA -0.097 4.242 4.340 -0.000 0.000 0.218 122 L C 1.558 178.399 176.870 -0.048 0.000 1.130 122 L CA 0.279 55.126 54.840 0.012 0.000 0.826 122 L CB -0.146 41.955 42.059 0.070 0.000 0.941 122 L HN 0.002 nan 8.230 nan 0.000 0.451 123 D N 0.728 121.063 120.400 -0.108 0.000 2.149 123 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 123 D C 2.149 178.327 176.300 -0.204 0.000 0.990 123 D CA 1.522 55.451 54.000 -0.118 0.000 0.839 123 D CB -0.148 40.584 40.800 -0.113 0.000 0.948 123 D HN 0.401 nan 8.370 nan 0.000 0.460 124 M N -0.758 118.584 119.600 -0.430 0.000 2.630 124 M HA 0.018 4.497 4.480 -0.000 0.000 0.254 124 M C -0.089 175.860 176.300 -0.585 0.000 1.092 124 M CA 0.590 55.527 55.300 -0.606 0.000 1.087 124 M CB 0.058 32.113 32.600 -0.909 0.000 1.453 124 M HN -0.166 nan 8.290 nan 0.000 0.509 125 F N 0.476 120.390 119.950 -0.059 0.000 2.449 125 F HA 0.368 4.894 4.527 -0.000 0.000 0.329 125 F C -1.747 174.085 175.800 0.052 0.000 1.245 125 F CA -3.067 54.937 58.000 0.006 0.000 1.193 125 F CB -0.402 38.601 39.000 0.005 0.000 1.425 125 F HN -0.145 nan 8.300 nan 0.000 0.544 126 P HA -0.229 nan 4.420 nan 0.000 0.219 126 P C 0.575 177.905 177.300 0.050 0.000 1.151 126 P CA 1.610 64.748 63.100 0.063 0.000 0.850 126 P CB 0.358 32.074 31.700 0.027 0.000 0.784 127 D N -2.306 118.110 120.400 0.027 0.000 2.336 127 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 127 D C -0.070 175.930 176.300 -0.500 0.000 1.120 127 D CA 0.333 54.201 54.000 -0.220 0.000 0.839 127 D CB -0.255 40.316 40.800 -0.381 0.000 0.932 127 D HN 0.260 nan 8.370 nan 0.000 0.509 128 Y N -1.716 118.633 120.300 0.081 0.000 2.544 128 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 128 Y C 1.117 177.073 175.900 0.094 0.000 1.062 128 Y CA -1.143 56.979 58.100 0.037 0.000 1.023 128 Y CB 2.312 40.720 38.460 -0.086 0.000 1.308 128 Y HN -0.171 nan 8.280 nan 0.000 0.457 129 G N 0.286 109.264 108.800 0.297 0.000 3.228 129 G HA2 0.157 4.117 3.960 -0.000 0.000 0.245 129 G HA3 0.157 4.117 3.960 -0.000 0.000 0.245 129 G C -1.244 173.859 174.900 0.338 0.000 1.051 129 G CA 0.183 45.439 45.100 0.260 0.000 0.809 129 G HN 0.487 nan 8.290 nan 0.000 0.531 130 Y N -0.266 120.146 120.300 0.187 0.000 2.442 130 Y HA 0.540 5.089 4.550 -0.000 0.000 0.330 130 Y C -0.180 175.850 175.900 0.216 0.000 1.100 130 Y CA -0.602 57.609 58.100 0.183 0.000 1.034 130 Y CB 1.884 40.435 38.460 0.152 0.000 1.285 130 Y HN 0.206 nan 8.280 nan 0.000 0.440 131 G N 3.104 111.625 108.800 -0.465 0.000 2.684 131 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 131 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 131 G C -2.160 172.688 174.900 -0.086 0.000 1.425 131 G CA -0.776 44.219 45.100 -0.175 0.000 0.822 131 G HN 0.441 nan 8.290 nan 0.000 0.482 132 W N -0.584 120.844 121.300 0.214 0.000 2.655 132 W HA 0.746 5.406 4.660 -0.000 0.000 0.358 132 W C -1.192 175.399 176.519 0.120 0.000 1.100 132 W CA -1.520 55.883 57.345 0.096 0.000 1.195 132 W CB 1.768 31.323 29.460 0.159 0.000 1.403 132 W HN 0.365 nan 8.180 nan 0.000 0.589 133 F N 1.893 121.914 119.950 0.118 0.000 2.540 133 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 133 F C -0.468 175.338 175.800 0.009 0.000 1.104 133 F CA -0.522 57.442 58.000 -0.060 0.000 0.913 133 F CB 1.120 40.027 39.000 -0.154 0.000 1.170 133 F HN 0.473 nan 8.300 nan 0.000 0.450 134 H N 0.155 118.925 119.070 -0.500 0.000 2.948 134 H HA 0.602 5.158 4.556 -0.000 0.000 0.315 134 H C -1.727 173.486 175.328 -0.192 0.000 1.360 134 H CA -1.126 54.878 56.048 -0.074 0.000 1.125 134 H CB 1.280 31.225 29.762 0.306 0.000 1.844 134 H HN 0.369 nan 8.280 nan 0.000 0.529 135 T N 1.357 116.011 114.554 0.166 0.000 2.795 135 T HA 0.551 4.901 4.350 -0.000 0.000 0.282 135 T C -0.276 174.635 174.700 0.351 0.000 0.980 135 T CA -0.431 61.759 62.100 0.151 0.000 1.012 135 T CB 1.289 70.265 68.868 0.179 0.000 0.936 135 T HN 0.647 nan 8.240 nan 0.000 0.457 136 S N 1.430 117.303 115.700 0.289 0.000 3.132 136 S HA 0.877 5.347 4.470 -0.000 0.000 0.322 136 S C -1.924 172.684 174.600 0.013 0.000 1.124 136 S CA -0.735 57.646 58.200 0.302 0.000 0.906 136 S CB 0.617 63.990 63.200 0.287 0.000 1.349 136 S HN 0.632 nan 8.310 nan 0.000 0.686 137 L N 0.122 121.256 121.223 -0.149 0.000 2.434 137 L HA 0.755 5.095 4.340 -0.000 0.000 0.260 137 L C -1.223 175.420 176.870 -0.379 0.000 0.983 137 L CA -0.543 54.086 54.840 -0.353 0.000 0.820 137 L CB 1.003 42.737 42.059 -0.541 0.000 1.361 137 L HN 0.597 nan 8.230 nan 0.000 0.410 138 I N 2.833 123.043 120.570 -0.600 0.000 2.562 138 I HA 0.500 4.670 4.170 -0.000 0.000 0.301 138 I C -0.882 174.944 176.117 -0.486 0.000 1.003 138 I CA -0.768 60.160 61.300 -0.619 0.000 1.127 138 I CB 2.093 39.538 38.000 -0.926 0.000 1.304 138 I HN 0.577 nan 8.210 nan 0.000 0.446 139 L N 6.275 127.323 121.223 -0.291 0.000 2.529 139 L HA 0.352 4.692 4.340 -0.000 0.000 0.258 139 L C -0.734 176.083 176.870 -0.089 0.000 1.032 139 L CA -0.401 54.304 54.840 -0.225 0.000 0.899 139 L CB 1.029 42.923 42.059 -0.275 0.000 1.174 139 L HN 0.659 nan 8.230 nan 0.000 0.458 140 E N 2.525 122.715 120.200 -0.016 0.000 2.265 140 E HA 0.075 4.425 4.350 -0.000 0.000 0.272 140 E C 1.108 177.775 176.600 0.112 0.000 1.067 140 E CA 0.242 56.679 56.400 0.062 0.000 0.900 140 E CB 1.413 31.177 29.700 0.106 0.000 1.017 140 E HN 0.776 nan 8.360 nan 0.000 0.431 141 G N 4.209 113.082 108.800 0.121 0.000 2.450 141 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.220 141 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.220 141 G C 1.398 176.394 174.900 0.160 0.000 1.130 141 G CA 0.522 45.723 45.100 0.168 0.000 0.760 141 G HN 0.395 nan 8.290 nan 0.000 0.557 142 K N 0.299 120.775 120.400 0.127 0.000 2.000 142 K HA -0.152 4.168 4.320 -0.000 0.000 0.218 142 K C 2.392 179.073 176.600 0.136 0.000 1.053 142 K CA 1.622 57.978 56.287 0.116 0.000 0.946 142 K CB -0.290 32.267 32.500 0.095 0.000 0.723 142 K HN 0.255 nan 8.250 nan 0.000 0.446 143 N N -0.139 118.649 118.700 0.147 0.000 2.142 143 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 143 N C 1.879 177.547 175.510 0.264 0.000 1.023 143 N CA 0.872 54.022 53.050 0.167 0.000 0.852 143 N CB -0.387 38.176 38.487 0.127 0.000 0.998 143 N HN 0.213 nan 8.380 nan 0.000 0.424 144 Y N 2.070 122.425 120.300 0.093 0.000 2.114 144 Y HA -0.153 4.396 4.550 -0.000 0.000 0.282 144 Y C 2.136 178.144 175.900 0.180 0.000 1.165 144 Y CA 0.923 59.097 58.100 0.123 0.000 1.148 144 Y CB -0.547 37.931 38.460 0.031 0.000 0.972 144 Y HN -0.071 nan 8.280 nan 0.000 0.504 145 L N 0.392 121.690 121.223 0.125 0.000 2.079 145 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 145 L C 2.356 179.278 176.870 0.086 0.000 1.081 145 L CA 1.907 56.781 54.840 0.056 0.000 0.752 145 L CB -1.451 40.664 42.059 0.093 0.000 0.896 145 L HN 0.417 nan 8.230 nan 0.000 0.433 146 Q N -2.890 116.985 119.800 0.124 0.000 2.137 146 Q HA -0.226 4.114 4.340 -0.000 0.000 0.198 146 Q C 2.186 178.254 176.000 0.113 0.000 0.960 146 Q CA 1.258 57.118 55.803 0.096 0.000 0.847 146 Q CB -0.485 28.312 28.738 0.098 0.000 0.915 146 Q HN 0.514 nan 8.270 nan 0.000 0.448 147 W N 2.248 123.558 121.300 0.017 0.000 2.354 147 W HA -0.120 4.540 4.660 -0.000 0.000 0.315 147 W C 1.802 178.306 176.519 -0.025 0.000 1.206 147 W CA 1.308 58.665 57.345 0.020 0.000 1.290 147 W CB -0.302 29.224 29.460 0.110 0.000 1.152 147 W HN -0.008 nan 8.180 nan 0.000 0.489 148 L N -0.201 121.056 121.223 0.057 0.000 2.079 148 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 148 L C 2.334 179.123 176.870 -0.135 0.000 1.081 148 L CA 1.858 56.623 54.840 -0.124 0.000 0.752 148 L CB -1.510 40.479 42.059 -0.116 0.000 0.896 148 L HN -0.076 nan 8.230 nan 0.000 0.433 149 T N -0.469 114.040 114.554 -0.074 0.000 2.788 149 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 149 T C 1.638 176.190 174.700 -0.247 0.000 1.044 149 T CA 1.629 63.651 62.100 -0.129 0.000 1.139 149 T CB -0.211 68.576 68.868 -0.135 0.000 0.867 149 T HN 0.542 nan 8.240 nan 0.000 0.454 150 E N 0.658 120.698 120.200 -0.265 0.000 2.230 150 E HA 0.026 4.375 4.350 -0.000 0.000 0.192 150 E C 2.420 178.832 176.600 -0.314 0.000 0.987 150 E CA 0.181 56.417 56.400 -0.274 0.000 0.841 150 E CB -0.003 29.554 29.700 -0.238 0.000 0.783 150 E HN 0.260 nan 8.360 nan 0.000 0.481 151 R N 0.818 121.063 120.500 -0.425 0.000 2.073 151 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 151 R C 2.268 178.403 176.300 -0.275 0.000 1.134 151 R CA 0.729 56.580 56.100 -0.415 0.000 0.952 151 R CB -0.836 29.101 30.300 -0.605 0.000 0.850 151 R HN 0.169 nan 8.270 nan 0.000 0.433 152 L N 0.783 121.876 121.223 -0.217 0.000 2.083 152 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 152 L C 2.163 178.925 176.870 -0.180 0.000 1.083 152 L CA 1.827 56.584 54.840 -0.139 0.000 0.752 152 L CB -1.115 40.993 42.059 0.081 0.000 0.899 152 L HN 0.197 nan 8.230 nan 0.000 0.433 153 T N -1.606 112.815 114.554 -0.223 0.000 2.851 153 T HA -0.109 4.241 4.350 -0.000 0.000 0.262 153 T C 1.761 176.345 174.700 -0.193 0.000 1.043 153 T CA 0.928 62.888 62.100 -0.233 0.000 1.140 153 T CB 0.044 68.741 68.868 -0.285 0.000 0.872 153 T HN 0.266 nan 8.240 nan 0.000 0.446 154 E N 1.271 121.356 120.200 -0.192 0.000 2.070 154 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 154 E C 2.199 178.707 176.600 -0.153 0.000 1.004 154 E CA 1.095 57.401 56.400 -0.157 0.000 0.805 154 E CB -0.091 29.517 29.700 -0.153 0.000 0.744 154 E HN 0.372 nan 8.360 nan 0.000 0.451 155 R N -0.721 119.656 120.500 -0.204 0.000 2.357 155 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 155 R C 1.095 177.258 176.300 -0.230 0.000 1.047 155 R CA 0.579 56.532 56.100 -0.245 0.000 1.034 155 R CB 0.067 30.095 30.300 -0.454 0.000 0.875 155 R HN 0.278 nan 8.270 nan 0.000 0.473 156 G N 0.379 109.075 108.800 -0.172 0.000 2.137 156 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 156 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 156 G C 0.031 174.873 174.900 -0.097 0.000 1.002 156 G CA -0.129 44.905 45.100 -0.109 0.000 0.702 156 G HN 0.155 nan 8.290 nan 0.000 0.515 157 V N 1.266 121.100 119.914 -0.132 0.000 2.455 157 V HA 0.326 4.445 4.120 -0.000 0.000 0.273 157 V C 0.884 177.014 176.094 0.060 0.000 1.045 157 V CA -0.033 62.245 62.300 -0.037 0.000 0.976 157 V CB 1.066 32.860 31.823 -0.048 0.000 0.993 157 V HN 0.406 nan 8.190 nan 0.000 0.475 158 K N 4.812 125.260 120.400 0.079 0.000 2.118 158 K HA 0.583 4.902 4.320 -0.000 0.000 0.264 158 K C -1.030 175.666 176.600 0.160 0.000 1.000 158 K CA -0.350 55.944 56.287 0.011 0.000 0.929 158 K CB 0.837 33.255 32.500 -0.137 0.000 1.021 158 K HN 0.337 nan 8.250 nan 0.000 0.463 159 F N 1.370 121.037 119.950 -0.472 0.000 2.522 159 F HA 0.513 5.040 4.527 -0.000 0.000 0.324 159 F C -0.458 174.957 175.800 -0.641 0.000 1.077 159 F CA -1.283 56.543 58.000 -0.290 0.000 0.944 159 F CB 0.953 39.761 39.000 -0.320 0.000 1.175 159 F HN 0.324 nan 8.300 nan 0.000 0.468 160 F N 0.687 120.864 119.950 0.378 0.000 2.565 160 F HA 0.353 4.879 4.527 -0.000 0.000 0.313 160 F C -0.121 175.874 175.800 0.326 0.000 1.091 160 F CA -1.035 57.101 58.000 0.226 0.000 0.915 160 F CB 1.648 40.707 39.000 0.099 0.000 1.208 160 F HN 0.237 nan 8.300 nan 0.000 0.453 161 Q N 3.833 123.880 119.800 0.411 0.000 2.361 161 Q HA 0.452 4.792 4.340 -0.000 0.000 0.250 161 Q C -1.143 174.947 176.000 0.151 0.000 1.023 161 Q CA -0.257 55.786 55.803 0.401 0.000 0.915 161 Q CB 0.712 29.639 28.738 0.314 0.000 1.238 161 Q HN 0.879 nan 8.270 nan 0.000 0.451 162 R N 1.706 122.240 120.500 0.057 0.000 2.663 162 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 162 R C -1.364 174.879 176.300 -0.094 0.000 1.038 162 R CA -0.907 55.153 56.100 -0.067 0.000 0.886 162 R CB 0.946 31.137 30.300 -0.182 0.000 1.249 162 R HN 0.185 nan 8.270 nan 0.000 0.463 163 K N 1.583 121.916 120.400 -0.112 0.000 2.316 163 K HA 0.271 4.591 4.320 -0.000 0.000 0.289 163 K C -0.667 175.862 176.600 -0.117 0.000 1.070 163 K CA -0.495 55.713 56.287 -0.132 0.000 0.928 163 K CB 0.944 33.357 32.500 -0.145 0.000 1.039 163 K HN 0.457 nan 8.250 nan 0.000 0.480 164 V N 4.945 124.802 119.914 -0.094 0.000 2.508 164 V HA -0.005 4.114 4.120 -0.000 0.000 0.281 164 V C 1.078 177.106 176.094 -0.109 0.000 1.041 164 V CA -0.055 62.203 62.300 -0.069 0.000 1.016 164 V CB 1.227 33.053 31.823 0.005 0.000 0.984 164 V HN 0.848 nan 8.190 nan 0.000 0.478 165 E N 2.516 122.653 120.200 -0.105 0.000 2.158 165 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 165 E C 0.823 177.330 176.600 -0.154 0.000 0.982 165 E CA 0.886 57.215 56.400 -0.118 0.000 0.823 165 E CB 0.333 29.979 29.700 -0.091 0.000 0.766 165 E HN 0.870 nan 8.360 nan 0.000 0.468 166 S N -2.145 113.460 115.700 -0.158 0.000 2.597 166 S HA 0.232 4.702 4.470 -0.000 0.000 0.274 166 S C 0.224 174.744 174.600 -0.133 0.000 1.132 166 S CA -0.718 57.354 58.200 -0.213 0.000 0.835 166 S CB -0.308 62.834 63.200 -0.096 0.000 1.092 166 S HN -0.134 nan 8.310 nan 0.000 0.457 167 F N 1.686 121.652 119.950 0.027 0.000 2.069 167 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 167 F C 2.455 178.266 175.800 0.019 0.000 1.113 167 F CA 1.951 59.966 58.000 0.025 0.000 1.214 167 F CB -1.213 37.804 39.000 0.029 0.000 0.978 167 F HN 0.700 nan 8.300 nan 0.000 0.474 168 E N 0.392 120.704 120.200 0.185 0.000 2.086 168 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 168 E C 2.039 178.684 176.600 0.075 0.000 1.027 168 E CA 1.723 58.185 56.400 0.103 0.000 0.830 168 E CB -0.642 29.098 29.700 0.066 0.000 0.751 168 E HN 0.445 nan 8.360 nan 0.000 0.456 169 E N -0.015 120.218 120.200 0.055 0.000 2.113 169 E HA -0.286 4.064 4.350 -0.000 0.000 0.210 169 E C 2.003 178.644 176.600 0.069 0.000 1.040 169 E CA 1.967 58.391 56.400 0.039 0.000 0.847 169 E CB -0.080 29.630 29.700 0.016 0.000 0.755 169 E HN 0.124 nan 8.360 nan 0.000 0.459 170 V N 0.507 120.488 119.914 0.111 0.000 2.283 170 V HA -0.238 3.881 4.120 -0.000 0.000 0.243 170 V C 2.305 178.445 176.094 0.078 0.000 1.039 170 V CA 1.792 64.169 62.300 0.128 0.000 1.016 170 V CB -0.711 31.210 31.823 0.163 0.000 0.650 170 V HN 0.413 nan 8.190 nan 0.000 0.449 171 A N -0.133 122.730 122.820 0.072 0.000 1.908 171 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 171 A C 2.334 179.935 177.584 0.029 0.000 1.181 171 A CA 1.854 53.913 52.037 0.037 0.000 0.627 171 A CB -0.540 18.479 19.000 0.032 0.000 0.818 171 A HN 0.506 nan 8.150 nan 0.000 0.445 172 R N -0.452 120.068 120.500 0.034 0.000 2.152 172 R HA -0.107 4.232 4.340 -0.000 0.000 0.232 172 R C 1.681 177.992 176.300 0.019 0.000 1.117 172 R CA 1.406 57.519 56.100 0.023 0.000 0.981 172 R CB -0.230 30.083 30.300 0.021 0.000 0.870 172 R HN 0.657 nan 8.270 nan 0.000 0.451 173 E N -0.669 119.548 120.200 0.028 0.000 2.482 173 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 173 E C 0.617 177.228 176.600 0.018 0.000 1.047 173 E CA 0.448 56.862 56.400 0.024 0.000 0.869 173 E CB 0.393 30.119 29.700 0.042 0.000 0.836 173 E HN 0.541 nan 8.360 nan 0.000 0.520 174 G N 0.743 109.553 108.800 0.016 0.000 2.135 174 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.183 174 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.183 174 G C 0.253 175.155 174.900 0.003 0.000 1.004 174 G CA -0.211 44.894 45.100 0.007 0.000 0.677 174 G HN 0.407 nan 8.290 nan 0.000 0.512 175 A N 0.283 123.103 122.820 0.001 0.000 2.561 175 A HA 0.420 4.740 4.320 -0.000 0.000 0.251 175 A C 1.272 178.847 177.584 -0.015 0.000 1.062 175 A CA 1.102 53.132 52.037 -0.012 0.000 0.761 175 A CB 0.173 19.163 19.000 -0.016 0.000 0.986 175 A HN 0.369 nan 8.150 nan 0.000 0.510 176 D N 0.998 121.389 120.400 -0.014 0.000 2.249 176 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 176 D C 0.073 176.342 176.300 -0.052 0.000 0.962 176 D CA 1.300 55.281 54.000 -0.032 0.000 0.860 176 D CB 0.307 41.092 40.800 -0.026 0.000 0.955 176 D HN 0.326 nan 8.370 nan 0.000 0.505 177 V N 1.056 120.954 119.914 -0.026 0.000 3.012 177 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 177 V C -0.700 175.386 176.094 -0.013 0.000 1.166 177 V CA -0.768 61.513 62.300 -0.032 0.000 0.974 177 V CB 3.008 34.835 31.823 0.006 0.000 1.040 177 V HN -0.126 nan 8.190 nan 0.000 0.428 178 I N 3.068 123.604 120.570 -0.056 0.000 2.478 178 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 178 I C -0.905 175.161 176.117 -0.085 0.000 1.042 178 I CA -0.842 60.416 61.300 -0.070 0.000 1.067 178 I CB 2.228 40.163 38.000 -0.108 0.000 1.233 178 I HN 0.341 nan 8.210 nan 0.000 0.431 179 V N 5.416 125.310 119.914 -0.034 0.000 2.347 179 V HA 0.302 4.422 4.120 -0.000 0.000 0.280 179 V C 0.128 176.232 176.094 0.017 0.000 1.021 179 V CA -0.646 61.642 62.300 -0.018 0.000 0.847 179 V CB 1.295 33.118 31.823 -0.000 0.000 0.990 179 V HN 0.785 nan 8.190 nan 0.000 0.444 180 N N 4.418 123.146 118.700 0.046 0.000 2.609 180 N HA 0.220 4.960 4.740 -0.000 0.000 0.234 180 N C -0.664 174.992 175.510 0.242 0.000 1.001 180 N CA -0.507 52.650 53.050 0.177 0.000 0.926 180 N CB 0.902 39.545 38.487 0.260 0.000 1.130 180 N HN 0.735 nan 8.380 nan 0.000 0.510 181 C N 3.042 122.440 119.300 0.163 0.000 2.683 181 C HA 0.224 4.684 4.460 -0.000 0.000 0.371 181 C C 1.626 176.702 174.990 0.143 0.000 1.330 181 C CA -0.690 58.430 59.018 0.170 0.000 1.664 181 C CB -1.503 26.280 27.740 0.072 0.000 2.051 181 C HN 0.688 nan 8.230 nan 0.000 0.544 182 T N -1.712 112.936 114.554 0.158 0.000 3.144 182 T HA 0.440 4.790 4.350 -0.000 0.000 0.249 182 T C 1.340 176.154 174.700 0.191 0.000 1.089 182 T CA 0.629 62.804 62.100 0.126 0.000 0.989 182 T CB 0.142 69.058 68.868 0.079 0.000 0.992 182 T HN 1.092 nan 8.240 nan 0.000 0.540 183 G N 1.432 110.330 108.800 0.162 0.000 2.550 183 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.277 183 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.277 183 G C 0.847 175.768 174.900 0.034 0.000 1.190 183 G CA 0.099 45.286 45.100 0.145 0.000 0.971 183 G HN 0.719 nan 8.290 nan 0.000 0.559 184 V N 0.733 120.572 119.914 -0.125 0.000 3.141 184 V HA 0.094 4.213 4.120 -0.000 0.000 0.265 184 V C 1.717 177.723 176.094 -0.147 0.000 1.126 184 V CA 2.172 64.319 62.300 -0.255 0.000 1.141 184 V CB -0.481 30.990 31.823 -0.587 0.000 0.743 184 V HN 0.592 nan 8.190 nan 0.000 0.492 185 W N -0.590 120.749 121.300 0.065 0.000 3.388 185 W HA 0.373 5.033 4.660 -0.000 0.000 0.324 185 W C 2.073 178.513 176.519 -0.132 0.000 1.250 185 W CA 0.223 57.565 57.345 -0.005 0.000 1.809 185 W CB -0.616 28.827 29.460 -0.028 0.000 1.083 185 W HN 0.447 nan 8.180 nan 0.000 0.685 186 A N 0.974 123.727 122.820 -0.111 0.000 1.940 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 186 A C 2.376 179.879 177.584 -0.136 0.000 1.176 186 A CA 2.143 53.995 52.037 -0.309 0.000 0.631 186 A CB -1.194 17.111 19.000 -1.158 0.000 0.814 186 A HN 0.274 nan 8.150 nan 0.000 0.446 187 G N -0.683 108.079 108.800 -0.063 0.000 2.479 187 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 187 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 187 G C 1.564 176.447 174.900 -0.028 0.000 1.115 187 G CA 1.331 46.428 45.100 -0.006 0.000 0.757 187 G HN 0.837 nan 8.290 nan 0.000 0.560 188 A N 0.146 122.938 122.820 -0.046 0.000 2.014 188 A HA 0.258 4.578 4.320 -0.000 0.000 0.218 188 A C 2.248 179.745 177.584 -0.145 0.000 1.163 188 A CA 0.828 52.815 52.037 -0.083 0.000 0.652 188 A CB -0.149 18.807 19.000 -0.075 0.000 0.808 188 A HN 0.372 nan 8.150 nan 0.000 0.449 189 L N -1.865 119.240 121.223 -0.196 0.000 2.529 189 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 189 L C 0.919 177.617 176.870 -0.286 0.000 1.113 189 L CA 0.288 54.862 54.840 -0.442 0.000 0.861 189 L CB 0.245 41.807 42.059 -0.829 0.000 1.012 189 L HN 0.540 nan 8.230 nan 0.000 0.461 190 Q N 0.650 120.442 119.800 -0.012 0.000 2.536 190 Q HA 0.152 4.492 4.340 -0.000 0.000 0.231 190 Q C -0.628 175.420 176.000 0.080 0.000 0.811 190 Q CA -0.524 55.352 55.803 0.121 0.000 0.966 190 Q CB 1.357 30.302 28.738 0.345 0.000 1.512 190 Q HN 0.089 nan 8.270 nan 0.000 0.456 191 R N 2.236 122.766 120.500 0.050 0.000 2.547 191 R HA -0.113 4.227 4.340 -0.000 0.000 0.269 191 R C -1.023 175.319 176.300 0.069 0.000 0.968 191 R CA 1.298 57.424 56.100 0.045 0.000 1.101 191 R CB 0.414 30.736 30.300 0.037 0.000 0.898 191 R HN 0.621 nan 8.270 nan 0.000 0.416 192 D N 5.561 126.006 120.400 0.075 0.000 2.411 192 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 192 D C -1.806 174.551 176.300 0.096 0.000 1.307 192 D CA -1.572 52.488 54.000 0.100 0.000 0.930 192 D CB 1.401 42.294 40.800 0.155 0.000 1.395 192 D HN 0.325 nan 8.370 nan 0.000 0.536 193 P HA -0.135 nan 4.420 nan 0.000 0.218 193 P C 1.375 178.722 177.300 0.080 0.000 1.146 193 P CA 0.680 63.823 63.100 0.072 0.000 0.820 193 P CB 0.461 32.196 31.700 0.058 0.000 0.778 194 L N -1.961 119.316 121.223 0.089 0.000 2.599 194 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 194 L C 1.237 178.175 176.870 0.114 0.000 1.141 194 L CA -0.127 54.769 54.840 0.094 0.000 0.877 194 L CB -0.373 41.738 42.059 0.087 0.000 1.009 194 L HN -0.021 nan 8.230 nan 0.000 0.447 195 L N 0.432 121.731 121.223 0.127 0.000 2.287 195 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 195 L C -0.573 176.341 176.870 0.074 0.000 1.022 195 L CA 0.145 55.064 54.840 0.132 0.000 0.814 195 L CB 1.393 43.565 42.059 0.187 0.000 1.217 195 L HN 0.046 nan 8.230 nan 0.000 0.420 196 Q N 5.411 125.214 119.800 0.005 0.000 2.423 196 Q HA 0.533 4.872 4.340 -0.000 0.000 0.278 196 Q C -2.515 173.300 176.000 -0.309 0.000 1.097 196 Q CA -2.027 53.704 55.803 -0.120 0.000 0.809 196 Q CB 2.310 30.997 28.738 -0.085 0.000 1.391 196 Q HN 0.369 nan 8.270 nan 0.000 0.428 197 P HA 0.085 nan 4.420 nan 0.000 0.271 197 P C -0.632 176.328 177.300 -0.565 0.000 1.226 197 P CA 0.039 62.613 63.100 -0.877 0.000 0.765 197 P CB 0.499 31.198 31.700 -1.669 0.000 0.835 198 G N 3.408 111.942 108.800 -0.444 0.000 3.039 198 G HA2 0.248 4.208 3.960 -0.000 0.000 0.329 198 G HA3 0.248 4.208 3.960 -0.000 0.000 0.329 198 G C -0.296 174.321 174.900 -0.470 0.000 1.361 198 G CA -0.562 44.112 45.100 -0.710 0.000 1.088 198 G HN 0.353 nan 8.290 nan 0.000 0.501 199 R N 1.705 121.994 120.500 -0.352 0.000 2.449 199 R HA 0.376 4.715 4.340 -0.000 0.000 0.296 199 R C 0.353 176.540 176.300 -0.187 0.000 1.047 199 R CA 0.236 56.242 56.100 -0.156 0.000 1.018 199 R CB 0.492 30.780 30.300 -0.021 0.000 0.962 199 R HN 0.446 nan 8.270 nan 0.000 0.428 200 G N 2.882 111.581 108.800 -0.169 0.000 2.448 200 G HA2 0.277 4.237 3.960 -0.000 0.000 0.324 200 G HA3 0.277 4.237 3.960 -0.000 0.000 0.324 200 G C -1.448 173.393 174.900 -0.099 0.000 1.203 200 G CA -0.495 44.562 45.100 -0.072 0.000 0.954 200 G HN 0.585 nan 8.290 nan 0.000 0.480 201 Q N -0.245 119.526 119.800 -0.049 0.000 2.301 201 Q HA 0.737 5.076 4.340 -0.000 0.000 0.267 201 Q C -0.455 175.529 176.000 -0.026 0.000 1.035 201 Q CA -0.836 54.943 55.803 -0.040 0.000 0.856 201 Q CB 2.158 30.885 28.738 -0.018 0.000 1.337 201 Q HN 0.687 nan 8.270 nan 0.000 0.450 202 I N -0.521 120.044 120.570 -0.009 0.000 2.994 202 I HA 0.612 4.782 4.170 -0.000 0.000 0.306 202 I C -0.990 175.135 176.117 0.015 0.000 1.195 202 I CA -1.280 60.019 61.300 -0.002 0.000 1.001 202 I CB 2.221 40.255 38.000 0.056 0.000 1.244 202 I HN 0.709 nan 8.210 nan 0.000 0.437 203 M N 1.833 121.444 119.600 0.017 0.000 2.716 203 M HA 0.665 5.144 4.480 -0.000 0.000 0.307 203 M C -1.480 174.854 176.300 0.057 0.000 1.223 203 M CA -0.722 54.603 55.300 0.041 0.000 0.871 203 M CB 2.357 34.977 32.600 0.032 0.000 1.739 203 M HN 0.538 nan 8.290 nan 0.000 0.475 204 K N 1.481 121.916 120.400 0.059 0.000 2.358 204 K HA 0.727 5.047 4.320 -0.000 0.000 0.260 204 K C -1.602 175.034 176.600 0.059 0.000 0.956 204 K CA -0.557 55.765 56.287 0.058 0.000 0.834 204 K CB 2.470 35.001 32.500 0.051 0.000 1.102 204 K HN 0.554 nan 8.250 nan 0.000 0.431 205 V N 1.774 121.722 119.914 0.056 0.000 3.001 205 V HA 0.206 4.326 4.120 -0.000 0.000 0.314 205 V C -1.195 174.909 176.094 0.016 0.000 1.099 205 V CA -0.767 61.574 62.300 0.067 0.000 0.989 205 V CB 2.271 34.166 31.823 0.121 0.000 1.040 205 V HN 0.725 nan 8.190 nan 0.000 0.434 206 D N 3.176 123.590 120.400 0.023 0.000 2.441 206 D HA 0.565 5.205 4.640 -0.000 0.000 0.221 206 D C -0.102 176.115 176.300 -0.139 0.000 1.156 206 D CA 0.038 54.023 54.000 -0.025 0.000 0.896 206 D CB 0.948 41.765 40.800 0.030 0.000 1.028 206 D HN 0.699 nan 8.370 nan 0.000 0.509 207 A N 4.783 127.386 122.820 -0.361 0.000 3.159 207 A HA 0.420 4.739 4.320 -0.000 0.000 0.330 207 A C -2.012 174.954 177.584 -1.031 0.000 1.032 207 A CA -1.021 50.383 52.037 -1.056 0.000 0.841 207 A CB 0.909 19.311 19.000 -0.996 0.000 1.093 207 A HN 0.390 nan 8.150 nan 0.000 0.478 208 P HA -0.076 nan 4.420 nan 0.000 0.233 208 P C 0.958 178.195 177.300 -0.105 0.000 1.167 208 P CA 0.612 63.592 63.100 -0.202 0.000 0.770 208 P CB -0.171 31.524 31.700 -0.009 0.000 0.837 209 W N -1.471 119.854 121.300 0.043 0.000 3.047 209 W HA 0.252 4.912 4.660 -0.000 0.000 0.250 209 W C 0.285 176.843 176.519 0.066 0.000 1.314 209 W CA -0.167 57.206 57.345 0.046 0.000 1.540 209 W CB -1.176 28.312 29.460 0.047 0.000 1.127 209 W HN -0.265 nan 8.180 nan 0.000 0.679 210 M N 2.873 122.233 119.600 -0.401 0.000 2.135 210 M HA 0.184 4.664 4.480 -0.000 0.000 0.345 210 M C 0.454 176.746 176.300 -0.014 0.000 1.340 210 M CA 0.292 55.525 55.300 -0.111 0.000 1.162 210 M CB 0.892 33.366 32.600 -0.211 0.000 1.570 210 M HN -0.057 nan 8.290 nan 0.000 0.454 211 K N 1.658 122.079 120.400 0.035 0.000 2.358 211 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 211 K C -0.212 176.212 176.600 -0.294 0.000 1.025 211 K CA 0.303 56.517 56.287 -0.122 0.000 1.104 211 K CB 0.225 32.622 32.500 -0.172 0.000 0.855 211 K HN 0.661 nan 8.250 nan 0.000 0.531 212 H N -0.227 118.906 119.070 0.105 0.000 2.679 212 H HA 0.356 4.912 4.556 -0.000 0.000 0.367 212 H C -0.402 174.965 175.328 0.065 0.000 1.162 212 H CA -1.003 55.055 56.048 0.017 0.000 1.181 212 H CB 1.068 30.875 29.762 0.075 0.000 1.693 212 H HN -0.068 nan 8.280 nan 0.000 0.538 213 F N 0.021 120.024 119.950 0.087 0.000 2.375 213 F HA 0.632 5.159 4.527 -0.000 0.000 0.333 213 F C -0.637 175.205 175.800 0.070 0.000 1.104 213 F CA -0.938 57.085 58.000 0.038 0.000 1.149 213 F CB 0.494 39.461 39.000 -0.055 0.000 1.190 213 F HN 0.206 nan 8.300 nan 0.000 0.533 214 I N 4.041 124.757 120.570 0.242 0.000 2.447 214 I HA 0.329 4.498 4.170 -0.000 0.000 0.287 214 I C -1.331 174.820 176.117 0.058 0.000 1.023 214 I CA -0.802 60.539 61.300 0.069 0.000 1.083 214 I CB 1.758 39.712 38.000 -0.076 0.000 1.245 214 I HN 0.401 nan 8.210 nan 0.000 0.434 215 L N 5.218 126.419 121.223 -0.036 0.000 2.362 215 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 215 L C 0.320 176.863 176.870 -0.545 0.000 1.002 215 L CA -0.574 54.161 54.840 -0.175 0.000 0.818 215 L CB 1.808 43.800 42.059 -0.112 0.000 1.298 215 L HN 0.654 nan 8.230 nan 0.000 0.420 216 T N -1.745 112.425 114.554 -0.639 0.000 2.940 216 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 216 T C -0.514 173.656 174.700 -0.884 0.000 1.033 216 T CA -0.682 60.915 62.100 -0.839 0.000 1.033 216 T CB 1.629 70.129 68.868 -0.613 0.000 1.079 216 T HN 0.473 nan 8.240 nan 0.000 0.496 217 H N 0.907 119.812 119.070 -0.274 0.000 2.717 217 H HA 0.588 5.144 4.556 -0.000 0.000 0.366 217 H C -1.403 174.003 175.328 0.131 0.000 1.132 217 H CA -0.612 55.425 56.048 -0.019 0.000 1.180 217 H CB 2.314 32.122 29.762 0.077 0.000 1.678 217 H HN 0.774 nan 8.280 nan 0.000 0.537 218 D N 3.186 123.756 120.400 0.284 0.000 2.863 218 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 218 D C -1.985 174.433 176.300 0.197 0.000 1.211 218 D CA -2.051 52.148 54.000 0.331 0.000 0.888 218 D CB 2.871 43.886 40.800 0.358 0.000 1.483 218 D HN 0.122 nan 8.370 nan 0.000 0.533 219 P HA -0.165 nan 4.420 nan 0.000 0.213 219 P C 1.175 178.508 177.300 0.055 0.000 1.170 219 P CA 1.075 64.224 63.100 0.081 0.000 0.898 219 P CB 0.446 32.185 31.700 0.065 0.000 0.787 220 E N -0.669 119.561 120.200 0.050 0.000 2.233 220 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 220 E C 2.173 178.804 176.600 0.051 0.000 1.004 220 E CA 1.117 57.539 56.400 0.036 0.000 0.819 220 E CB 0.004 29.714 29.700 0.017 0.000 0.738 220 E HN 0.055 nan 8.360 nan 0.000 0.478 221 R N -0.710 119.833 120.500 0.072 0.000 2.112 221 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 221 R C 1.041 177.382 176.300 0.068 0.000 1.080 221 R CA 0.873 57.022 56.100 0.082 0.000 0.996 221 R CB -0.014 30.350 30.300 0.105 0.000 0.902 221 R HN 0.242 nan 8.270 nan 0.000 0.449 222 G N 1.537 110.358 108.800 0.034 0.000 2.730 222 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 222 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 222 G C -0.610 174.229 174.900 -0.102 0.000 1.343 222 G CA -0.500 44.576 45.100 -0.040 0.000 0.826 222 G HN 0.169 nan 8.290 nan 0.000 0.582 223 I N 1.220 121.616 120.570 -0.291 0.000 2.710 223 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 223 I C 1.171 177.126 176.117 -0.270 0.000 1.181 223 I CA -0.082 60.965 61.300 -0.422 0.000 1.430 223 I CB -0.907 36.666 38.000 -0.712 0.000 1.367 223 I HN 1.147 nan 8.210 nan 0.000 0.577 224 Y N 3.645 123.960 120.300 0.025 0.000 3.929 224 Y HA -0.257 4.293 4.550 -0.000 0.000 0.225 224 Y C 0.903 176.946 175.900 0.238 0.000 1.200 224 Y CA 0.838 59.060 58.100 0.203 0.000 1.791 224 Y CB -2.343 36.273 38.460 0.259 0.000 1.561 224 Y HN 0.734 nan 8.280 nan 0.000 0.657 225 N N -0.065 118.788 118.700 0.256 0.000 2.377 225 N HA 0.266 5.006 4.740 -0.000 0.000 0.259 225 N C -0.718 174.871 175.510 0.130 0.000 1.332 225 N CA 0.546 53.723 53.050 0.211 0.000 0.877 225 N CB 0.786 39.397 38.487 0.206 0.000 1.299 225 N HN 0.254 nan 8.380 nan 0.000 0.501 226 S N -0.289 115.477 115.700 0.111 0.000 2.549 226 S HA 0.667 5.136 4.470 -0.000 0.000 0.280 226 S C -2.888 171.722 174.600 0.016 0.000 1.109 226 S CA -1.373 56.867 58.200 0.068 0.000 0.905 226 S CB 1.203 64.443 63.200 0.067 0.000 1.081 226 S HN -0.101 nan 8.310 nan 0.000 0.477 227 P HA 0.223 nan 4.420 nan 0.000 0.265 227 P C -1.392 175.899 177.300 -0.015 0.000 1.187 227 P CA 0.360 63.416 63.100 -0.074 0.000 0.766 227 P CB -0.053 31.624 31.700 -0.039 0.000 0.820 228 Y N 0.753 121.030 120.300 -0.038 0.000 2.597 228 Y HA 0.768 5.318 4.550 -0.000 0.000 0.340 228 Y C -1.562 174.338 175.900 -0.001 0.000 1.097 228 Y CA -1.734 56.340 58.100 -0.043 0.000 1.037 228 Y CB 1.009 39.456 38.460 -0.023 0.000 1.305 228 Y HN 0.164 nan 8.280 nan 0.000 0.463 229 I N 4.360 125.129 120.570 0.332 0.000 2.534 229 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 229 I C -1.342 174.925 176.117 0.250 0.000 1.094 229 I CA -0.623 60.808 61.300 0.219 0.000 1.055 229 I CB 1.789 39.862 38.000 0.122 0.000 1.225 229 I HN 0.608 nan 8.210 nan 0.000 0.435 230 I N 7.788 128.503 120.570 0.241 0.000 2.448 230 I HA 0.332 4.502 4.170 -0.000 0.000 0.281 230 I C -2.555 173.649 176.117 0.145 0.000 1.027 230 I CA -1.944 59.464 61.300 0.180 0.000 1.111 230 I CB 2.010 40.070 38.000 0.098 0.000 1.236 230 I HN 0.132 nan 8.210 nan 0.000 0.452 231 P HA 0.183 nan 4.420 nan 0.000 0.276 231 P C 0.200 177.650 177.300 0.249 0.000 1.235 231 P CA 0.123 63.307 63.100 0.141 0.000 0.772 231 P CB 1.073 32.844 31.700 0.117 0.000 0.871 232 G N 1.320 110.237 108.800 0.195 0.000 2.753 232 G HA2 0.297 4.257 3.960 -0.000 0.000 0.285 232 G HA3 0.297 4.257 3.960 -0.000 0.000 0.285 232 G C 0.868 175.817 174.900 0.082 0.000 1.344 232 G CA -0.376 44.887 45.100 0.271 0.000 1.050 232 G HN 0.331 nan 8.290 nan 0.000 0.532 233 T N 0.474 115.029 114.554 0.003 0.000 2.620 233 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 233 T C 1.853 176.492 174.700 -0.102 0.000 1.044 233 T CA 2.065 64.068 62.100 -0.161 0.000 1.161 233 T CB -0.103 68.725 68.868 -0.066 0.000 0.862 233 T HN 0.498 nan 8.240 nan 0.000 0.438 234 Q N 0.028 119.808 119.800 -0.033 0.000 2.210 234 Q HA 0.197 4.537 4.340 -0.000 0.000 0.252 234 Q C 0.626 176.614 176.000 -0.020 0.000 0.811 234 Q CA 0.345 56.132 55.803 -0.027 0.000 0.953 234 Q CB 1.108 29.841 28.738 -0.008 0.000 1.136 234 Q HN 0.656 nan 8.270 nan 0.000 0.491 235 T N -2.108 112.444 114.554 -0.004 0.000 2.883 235 T HA 0.613 4.963 4.350 -0.000 0.000 0.301 235 T C -0.408 174.293 174.700 0.003 0.000 1.158 235 T CA -0.710 61.387 62.100 -0.004 0.000 1.007 235 T CB 2.219 71.099 68.868 0.021 0.000 1.186 235 T HN -0.153 nan 8.240 nan 0.000 0.499 236 V N 2.033 121.936 119.914 -0.017 0.000 2.407 236 V HA 0.403 4.523 4.120 -0.000 0.000 0.278 236 V C 0.636 176.763 176.094 0.055 0.000 1.037 236 V CA -0.619 61.686 62.300 0.008 0.000 0.900 236 V CB 1.186 32.976 31.823 -0.054 0.000 0.983 236 V HN 1.101 nan 8.190 nan 0.000 0.459 237 T N 7.054 121.667 114.554 0.097 0.000 2.779 237 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 237 T C -0.277 174.511 174.700 0.146 0.000 0.938 237 T CA -0.031 62.147 62.100 0.130 0.000 1.119 237 T CB 0.107 69.081 68.868 0.177 0.000 0.891 237 T HN 0.213 nan 8.240 nan 0.000 0.526 238 L N 3.830 125.101 121.223 0.080 0.000 2.296 238 L HA 0.764 5.104 4.340 -0.000 0.000 0.286 238 L C 0.703 177.484 176.870 -0.149 0.000 1.023 238 L CA 0.230 55.072 54.840 0.004 0.000 0.812 238 L CB 1.342 43.409 42.059 0.014 0.000 1.223 238 L HN 0.837 nan 8.230 nan 0.000 0.421 239 G N 0.488 108.975 108.800 -0.521 0.000 2.911 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.299 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.299 239 G C -0.305 173.955 174.900 -1.066 0.000 1.283 239 G CA -0.224 44.343 45.100 -0.888 0.000 0.805 239 G HN 0.930 nan 8.290 nan 0.000 0.548 240 G N -0.775 107.497 108.800 -0.881 0.000 2.441 240 G HA2 0.179 4.139 3.960 -0.000 0.000 0.139 240 G HA3 0.179 4.139 3.960 -0.000 0.000 0.139 240 G C -0.632 174.233 174.900 -0.058 0.000 1.067 240 G CA -0.140 44.758 45.100 -0.337 0.000 0.766 240 G HN 0.880 nan 8.290 nan 0.000 0.484 241 I N 0.401 120.995 120.570 0.039 0.000 2.548 241 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 241 I C -1.201 175.038 176.117 0.204 0.000 1.103 241 I CA -1.059 60.301 61.300 0.099 0.000 1.049 241 I CB 1.678 39.693 38.000 0.024 0.000 1.232 241 I HN 0.210 nan 8.210 nan 0.000 0.429 242 F N 6.794 126.794 119.950 0.083 0.000 2.831 242 F HA 0.473 5.000 4.527 -0.000 0.000 0.346 242 F C -1.208 174.631 175.800 0.065 0.000 1.224 242 F CA -0.136 57.920 58.000 0.093 0.000 1.048 242 F CB 1.230 40.344 39.000 0.191 0.000 1.339 242 F HN 0.441 nan 8.300 nan 0.000 0.514 243 Q N 6.286 125.872 119.800 -0.358 0.000 2.309 243 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 243 Q C -1.452 174.269 176.000 -0.464 0.000 1.023 243 Q CA -1.167 54.488 55.803 -0.248 0.000 0.758 243 Q CB 3.113 31.794 28.738 -0.094 0.000 1.247 243 Q HN 0.667 nan 8.270 nan 0.000 0.455 244 L N 1.742 122.749 121.223 -0.360 0.000 2.349 244 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 244 L C 1.000 177.728 176.870 -0.237 0.000 1.115 244 L CA 1.371 56.011 54.840 -0.332 0.000 0.820 244 L CB 0.714 42.731 42.059 -0.070 0.000 1.135 244 L HN 0.906 nan 8.230 nan 0.000 0.445 245 G N 2.681 111.279 108.800 -0.337 0.000 2.225 245 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 245 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 245 G C 0.074 174.788 174.900 -0.310 0.000 1.024 245 G CA 0.420 45.318 45.100 -0.336 0.000 0.784 245 G HN 0.789 nan 8.290 nan 0.000 0.507 246 N N -0.577 117.910 118.700 -0.356 0.000 2.469 246 N HA 0.457 5.197 4.740 -0.000 0.000 0.253 246 N C 0.197 175.611 175.510 -0.161 0.000 0.970 246 N CA -1.186 51.778 53.050 -0.145 0.000 0.940 246 N CB 0.533 38.990 38.487 -0.050 0.000 1.128 246 N HN 0.270 nan 8.380 nan 0.000 0.503 247 W N 1.979 123.218 121.300 -0.101 0.000 3.067 247 W HA 0.265 4.925 4.660 -0.000 0.000 0.417 247 W C 0.774 177.305 176.519 0.020 0.000 1.029 247 W CA -0.536 56.601 57.345 -0.347 0.000 1.992 247 W CB 0.543 29.816 29.460 -0.313 0.000 1.122 247 W HN 0.424 nan 8.180 nan 0.000 0.681 248 S N 1.629 117.597 115.700 0.446 0.000 2.400 248 S HA 0.086 4.556 4.470 -0.000 0.000 0.295 248 S C 0.027 174.911 174.600 0.474 0.000 1.113 248 S CA -0.276 58.160 58.200 0.393 0.000 1.064 248 S CB 0.311 63.643 63.200 0.220 0.000 0.990 248 S HN 0.257 nan 8.310 nan 0.000 0.502 249 E N 4.686 125.163 120.200 0.461 0.000 1.932 249 E HA 0.407 4.756 4.350 -0.000 0.000 0.259 249 E C -1.109 175.562 176.600 0.119 0.000 1.099 249 E CA -0.396 56.143 56.400 0.233 0.000 0.970 249 E CB 0.193 30.105 29.700 0.353 0.000 1.143 249 E HN 0.562 nan 8.360 nan 0.000 0.441 250 L N 3.226 124.485 121.223 0.060 0.000 2.592 250 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 250 L C -1.640 175.243 176.870 0.021 0.000 0.926 250 L CA -0.713 54.157 54.840 0.049 0.000 0.885 250 L CB 1.805 43.906 42.059 0.070 0.000 1.380 250 L HN 0.182 nan 8.230 nan 0.000 0.415 251 N N 3.118 121.826 118.700 0.014 0.000 2.525 251 N HA 0.296 5.036 4.740 -0.000 0.000 0.271 251 N C -0.924 174.598 175.510 0.020 0.000 1.194 251 N CA -0.148 52.911 53.050 0.015 0.000 0.964 251 N CB 0.997 39.496 38.487 0.020 0.000 1.126 251 N HN 0.634 nan 8.380 nan 0.000 0.452 252 N N 1.833 120.551 118.700 0.030 0.000 2.296 252 N HA 0.206 4.945 4.740 -0.000 0.000 0.294 252 N C 0.712 176.248 175.510 0.043 0.000 1.033 252 N CA -0.458 52.611 53.050 0.031 0.000 0.839 252 N CB 1.651 40.161 38.487 0.038 0.000 1.395 252 N HN 0.346 nan 8.380 nan 0.000 0.479 253 I N 2.986 123.566 120.570 0.016 0.000 2.142 253 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 253 I C 2.204 178.367 176.117 0.078 0.000 1.078 253 I CA 1.448 62.751 61.300 0.006 0.000 1.343 253 I CB 0.080 38.047 38.000 -0.055 0.000 1.046 253 I HN 0.597 nan 8.210 nan 0.000 0.405 254 Q N 0.212 120.049 119.800 0.062 0.000 2.045 254 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 254 Q C 1.921 177.977 176.000 0.093 0.000 0.991 254 Q CA 2.014 57.862 55.803 0.075 0.000 0.851 254 Q CB -1.120 27.652 28.738 0.056 0.000 0.911 254 Q HN 0.523 nan 8.270 nan 0.000 0.418 255 D N -0.084 120.365 120.400 0.082 0.000 2.158 255 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 255 D C 1.905 178.271 176.300 0.109 0.000 0.995 255 D CA 1.614 55.661 54.000 0.078 0.000 0.846 255 D CB -0.442 40.389 40.800 0.053 0.000 0.941 255 D HN 0.599 nan 8.370 nan 0.000 0.456 256 H N 0.465 119.551 119.070 0.027 0.000 2.326 256 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 256 H C 1.741 177.118 175.328 0.081 0.000 1.081 256 H CA 1.635 57.704 56.048 0.035 0.000 1.334 256 H CB 0.186 29.945 29.762 -0.005 0.000 1.385 256 H HN -0.057 nan 8.280 nan 0.000 0.504 257 N N -0.004 118.872 118.700 0.294 0.000 2.084 257 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 257 N C 1.916 177.535 175.510 0.181 0.000 1.030 257 N CA 1.845 55.045 53.050 0.251 0.000 0.849 257 N CB -0.870 37.737 38.487 0.200 0.000 1.012 257 N HN 0.410 nan 8.380 nan 0.000 0.423 258 T N 2.183 116.810 114.554 0.121 0.000 2.624 258 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 258 T C 2.122 176.854 174.700 0.053 0.000 1.041 258 T CA 1.134 63.281 62.100 0.079 0.000 1.159 258 T CB -0.362 68.543 68.868 0.061 0.000 0.863 258 T HN 0.198 nan 8.240 nan 0.000 0.434 259 I N -0.287 120.302 120.570 0.032 0.000 2.179 259 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 259 I C 2.462 178.594 176.117 0.026 0.000 1.088 259 I CA 1.303 62.594 61.300 -0.016 0.000 1.357 259 I CB -0.331 37.637 38.000 -0.053 0.000 1.051 259 I HN 0.455 nan 8.210 nan 0.000 0.409 260 W N 2.297 123.501 121.300 -0.160 0.000 2.353 260 W HA -0.225 4.435 4.660 -0.000 0.000 0.319 260 W C 2.280 178.769 176.519 -0.050 0.000 1.207 260 W CA 1.886 59.151 57.345 -0.134 0.000 1.291 260 W CB -0.107 29.241 29.460 -0.188 0.000 1.159 260 W HN 0.150 nan 8.180 nan 0.000 0.478 261 E N -0.210 120.018 120.200 0.045 0.000 2.072 261 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 261 E C 2.444 178.983 176.600 -0.101 0.000 0.982 261 E CA 1.188 57.543 56.400 -0.075 0.000 0.803 261 E CB -0.959 28.775 29.700 0.057 0.000 0.755 261 E HN 0.330 nan 8.360 nan 0.000 0.453 262 G N 0.920 109.694 108.800 -0.043 0.000 2.529 262 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.219 262 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.219 262 G C 1.641 176.494 174.900 -0.077 0.000 1.177 262 G CA 1.166 46.242 45.100 -0.039 0.000 0.773 262 G HN 0.349 nan 8.290 nan 0.000 0.573 263 C N -0.587 118.635 119.300 -0.129 0.000 2.514 263 C HA 0.145 4.605 4.460 -0.000 0.000 0.271 263 C C 2.995 177.865 174.990 -0.199 0.000 1.399 263 C CA 0.154 59.089 59.018 -0.138 0.000 1.765 263 C CB -1.112 26.556 27.740 -0.121 0.000 1.893 263 C HN 0.602 nan 8.230 nan 0.000 0.531 264 C N -0.154 118.951 119.300 -0.324 0.000 2.492 264 C HA -0.017 4.443 4.460 -0.000 0.000 0.279 264 C C 2.899 177.787 174.990 -0.169 0.000 1.335 264 C CA 0.607 59.412 59.018 -0.356 0.000 1.734 264 C CB -1.158 26.218 27.740 -0.607 0.000 2.027 264 C HN 0.629 nan 8.230 nan 0.000 0.496 265 R N 0.729 121.155 120.500 -0.122 0.000 2.073 265 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 265 R C 2.182 178.485 176.300 0.005 0.000 1.134 265 R CA 1.265 57.338 56.100 -0.046 0.000 0.952 265 R CB -0.508 29.774 30.300 -0.030 0.000 0.850 265 R HN 0.459 nan 8.270 nan 0.000 0.433 266 L N 0.359 121.588 121.223 0.011 0.000 2.189 266 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 266 L C 0.182 177.095 176.870 0.072 0.000 1.097 266 L CA 1.398 56.270 54.840 0.054 0.000 0.764 266 L CB 0.100 42.163 42.059 0.007 0.000 0.900 266 L HN 0.299 nan 8.230 nan 0.000 0.436 267 E N -1.937 118.277 120.200 0.023 0.000 2.712 267 E HA 0.143 4.493 4.350 -0.000 0.000 0.372 267 E C -2.045 174.567 176.600 0.019 0.000 1.058 267 E CA -1.101 55.331 56.400 0.055 0.000 0.747 267 E CB 1.347 31.094 29.700 0.078 0.000 1.596 267 E HN -0.019 nan 8.360 nan 0.000 0.380 268 P HA -0.125 nan 4.420 nan 0.000 0.218 268 P C 1.288 178.590 177.300 0.004 0.000 1.146 268 P CA 1.179 64.266 63.100 -0.022 0.000 0.813 268 P CB 0.336 32.026 31.700 -0.016 0.000 0.778 269 T N -0.269 114.325 114.554 0.067 0.000 2.760 269 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 269 T C 1.626 176.481 174.700 0.258 0.000 1.047 269 T CA 0.994 63.181 62.100 0.144 0.000 1.139 269 T CB -0.861 68.183 68.868 0.294 0.000 0.855 269 T HN 0.130 nan 8.240 nan 0.000 0.471 270 L N 0.340 121.660 121.223 0.162 0.000 2.081 270 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 270 L C 2.623 179.492 176.870 -0.001 0.000 1.080 270 L CA 1.569 56.443 54.840 0.056 0.000 0.754 270 L CB -0.556 41.398 42.059 -0.176 0.000 0.893 270 L HN 0.282 nan 8.230 nan 0.000 0.433 271 K N 0.252 120.599 120.400 -0.088 0.000 2.127 271 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 271 K C 1.577 178.369 176.600 0.320 0.000 1.050 271 K CA 2.249 58.562 56.287 0.042 0.000 0.929 271 K CB -0.160 32.363 32.500 0.039 0.000 0.715 271 K HN 0.218 nan 8.250 nan 0.000 0.457 272 N N -0.801 118.053 118.700 0.258 0.000 2.336 272 N HA 0.134 4.874 4.740 -0.000 0.000 0.189 272 N C -0.830 174.883 175.510 0.337 0.000 1.113 272 N CA 0.186 53.397 53.050 0.268 0.000 0.858 272 N CB 0.463 39.048 38.487 0.164 0.000 0.970 272 N HN 0.204 nan 8.380 nan 0.000 0.471 273 A N 0.647 123.719 122.820 0.420 0.000 2.462 273 A HA 0.188 4.508 4.320 -0.000 0.000 0.243 273 A C 0.498 178.255 177.584 0.287 0.000 1.076 273 A CA -0.191 52.067 52.037 0.369 0.000 0.773 273 A CB 0.246 19.414 19.000 0.280 0.000 1.010 273 A HN 0.326 nan 8.150 nan 0.000 0.493 274 R N 1.379 121.994 120.500 0.192 0.000 2.490 274 R HA 0.454 4.794 4.340 -0.000 0.000 0.278 274 R C -0.882 175.477 176.300 0.098 0.000 1.069 274 R CA -0.333 55.841 56.100 0.123 0.000 1.080 274 R CB 0.343 30.700 30.300 0.095 0.000 1.030 274 R HN 0.677 nan 8.270 nan 0.000 0.491 275 I N 6.127 126.728 120.570 0.051 0.000 2.301 275 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 275 I C 0.910 177.048 176.117 0.035 0.000 1.046 275 I CA -0.397 60.926 61.300 0.039 0.000 1.282 275 I CB 1.249 39.239 38.000 -0.017 0.000 1.409 275 I HN 0.653 nan 8.210 nan 0.000 0.484 276 I N 4.378 124.974 120.570 0.043 0.000 2.494 276 I HA 0.232 4.402 4.170 -0.000 0.000 0.250 276 I C 1.162 177.298 176.117 0.033 0.000 1.112 276 I CA 0.607 61.928 61.300 0.035 0.000 1.438 276 I CB -0.945 37.075 38.000 0.034 0.000 1.111 276 I HN 0.616 nan 8.210 nan 0.000 0.431 277 G N 0.626 109.450 108.800 0.039 0.000 2.673 277 G HA2 0.556 4.516 3.960 -0.000 0.000 0.292 277 G HA3 0.556 4.516 3.960 -0.000 0.000 0.292 277 G C -1.361 173.567 174.900 0.047 0.000 1.450 277 G CA -0.482 44.641 45.100 0.039 0.000 0.837 277 G HN 0.099 nan 8.290 nan 0.000 0.505 278 E N 0.075 120.302 120.200 0.045 0.000 2.367 278 E HA 0.746 5.096 4.350 -0.000 0.000 0.273 278 E C -0.950 175.668 176.600 0.030 0.000 0.903 278 E CA -1.088 55.340 56.400 0.048 0.000 0.764 278 E CB 2.774 32.517 29.700 0.072 0.000 1.252 278 E HN 0.242 nan 8.360 nan 0.000 0.446 279 R N 0.552 121.063 120.500 0.018 0.000 2.604 279 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 279 R C -1.191 175.086 176.300 -0.039 0.000 1.052 279 R CA -0.623 55.475 56.100 -0.002 0.000 0.902 279 R CB 2.169 32.475 30.300 0.009 0.000 1.233 279 R HN 0.530 nan 8.270 nan 0.000 0.455 280 T N 0.225 114.727 114.554 -0.087 0.000 2.918 280 T HA 0.840 5.190 4.350 -0.000 0.000 0.286 280 T C -0.187 174.338 174.700 -0.292 0.000 1.026 280 T CA -0.570 61.418 62.100 -0.186 0.000 1.031 280 T CB 2.040 70.776 68.868 -0.218 0.000 1.046 280 T HN 0.669 nan 8.240 nan 0.000 0.479 281 G N 0.599 109.135 108.800 -0.439 0.000 2.692 281 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 281 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 281 G C -2.004 172.513 174.900 -0.638 0.000 1.423 281 G CA -0.619 44.212 45.100 -0.448 0.000 0.843 281 G HN 0.486 nan 8.290 nan 0.000 0.486 282 F N 1.269 121.122 119.950 -0.162 0.000 2.434 282 F HA 0.463 4.990 4.527 -0.000 0.000 0.367 282 F C 0.949 176.556 175.800 -0.321 0.000 1.093 282 F CA -0.986 56.820 58.000 -0.322 0.000 1.085 282 F CB 1.450 40.168 39.000 -0.471 0.000 1.322 282 F HN 0.140 nan 8.300 nan 0.000 0.452 283 R N 3.693 124.127 120.500 -0.109 0.000 2.522 283 R HA 0.142 4.482 4.340 -0.000 0.000 0.284 283 R C -2.347 173.880 176.300 -0.122 0.000 1.032 283 R CA -1.369 54.670 56.100 -0.102 0.000 1.049 283 R CB -0.004 30.258 30.300 -0.064 0.000 0.956 283 R HN 0.218 nan 8.270 nan 0.000 0.422 284 P HA 0.046 nan 4.420 nan 0.000 0.260 284 P C -0.538 176.788 177.300 0.043 0.000 1.651 284 P CA -0.054 63.023 63.100 -0.039 0.000 1.139 284 P CB 0.482 32.203 31.700 0.034 0.000 1.756 285 V N 5.418 125.355 119.914 0.038 0.000 2.408 285 V HA 0.327 4.446 4.120 -0.000 0.000 0.267 285 V C 0.872 177.051 176.094 0.143 0.000 1.047 285 V CA -0.034 62.347 62.300 0.135 0.000 0.937 285 V CB 0.405 32.336 31.823 0.181 0.000 0.999 285 V HN 0.461 nan 8.190 nan 0.000 0.472 286 R N 6.308 126.908 120.500 0.168 0.000 2.698 286 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 286 R C -2.146 174.252 176.300 0.163 0.000 1.001 286 R CA -1.685 54.506 56.100 0.151 0.000 0.896 286 R CB 2.599 32.986 30.300 0.144 0.000 1.218 286 R HN 0.367 nan 8.270 nan 0.000 0.462 287 P HA -0.155 nan 4.420 nan 0.000 0.231 287 P C -1.036 176.348 177.300 0.141 0.000 1.154 287 P CA 1.036 64.222 63.100 0.144 0.000 0.762 287 P CB 0.067 31.827 31.700 0.101 0.000 0.790 288 Q N -2.646 117.228 119.800 0.123 0.000 2.805 288 Q HA 0.305 4.645 4.340 -0.000 0.000 0.257 288 Q C -0.880 175.152 176.000 0.053 0.000 0.977 288 Q CA -0.913 54.956 55.803 0.110 0.000 0.901 288 Q CB -0.061 28.720 28.738 0.072 0.000 1.778 288 Q HN -0.186 nan 8.270 nan 0.000 0.441 289 I N 1.558 122.152 120.570 0.039 0.000 2.989 289 I HA -0.128 4.041 4.170 -0.000 0.000 0.311 289 I C 0.591 176.654 176.117 -0.089 0.000 1.221 289 I CA 0.638 61.880 61.300 -0.096 0.000 1.449 289 I CB 0.102 38.007 38.000 -0.159 0.000 1.325 289 I HN 0.515 nan 8.210 nan 0.000 0.557 290 R N 6.614 126.957 120.500 -0.261 0.000 2.220 290 R HA 0.379 4.718 4.340 -0.000 0.000 0.340 290 R C -1.177 174.992 176.300 -0.218 0.000 1.076 290 R CA -0.558 55.360 56.100 -0.304 0.000 0.920 290 R CB 0.343 30.238 30.300 -0.675 0.000 1.062 290 R HN 0.476 nan 8.270 nan 0.000 0.469 291 L N 5.312 126.497 121.223 -0.062 0.000 2.485 291 L HA 0.401 4.741 4.340 -0.000 0.000 0.260 291 L C -1.600 175.284 176.870 0.024 0.000 0.998 291 L CA 0.042 54.860 54.840 -0.037 0.000 0.883 291 L CB 1.035 43.005 42.059 -0.148 0.000 1.196 291 L HN 0.846 nan 8.230 nan 0.000 0.443 292 E N 3.353 123.581 120.200 0.047 0.000 2.392 292 E HA 0.452 4.802 4.350 -0.000 0.000 0.281 292 E C -1.589 175.056 176.600 0.075 0.000 1.088 292 E CA -1.143 55.293 56.400 0.060 0.000 0.850 292 E CB 1.008 30.742 29.700 0.057 0.000 1.267 292 E HN 0.419 nan 8.360 nan 0.000 0.438 293 R N 1.137 121.660 120.500 0.039 0.000 2.500 293 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 293 R C -0.444 175.875 176.300 0.031 0.000 1.051 293 R CA -0.683 55.418 56.100 0.002 0.000 1.088 293 R CB 1.195 31.478 30.300 -0.029 0.000 1.063 293 R HN 0.707 nan 8.270 nan 0.000 0.511 294 E N 0.914 121.104 120.200 -0.016 0.000 2.331 294 E HA 0.068 4.417 4.350 -0.000 0.000 0.275 294 E C -1.371 175.191 176.600 -0.063 0.000 0.895 294 E CA -0.558 55.842 56.400 -0.001 0.000 0.753 294 E CB 2.195 31.949 29.700 0.089 0.000 1.216 294 E HN 0.313 nan 8.360 nan 0.000 0.434 295 Q N 4.797 124.575 119.800 -0.038 0.000 2.400 295 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 295 Q C -1.029 174.951 176.000 -0.034 0.000 1.008 295 Q CA -0.291 55.484 55.803 -0.046 0.000 0.841 295 Q CB 0.704 29.423 28.738 -0.031 0.000 1.220 295 Q HN 0.587 nan 8.270 nan 0.000 0.474 303 T N 1.891 116.420 114.554 -0.042 0.000 2.991 303 T HA 0.373 4.722 4.350 -0.000 0.000 0.303 303 T C -1.317 173.328 174.700 -0.092 0.000 1.015 303 T CA -0.570 61.495 62.100 -0.059 0.000 1.007 303 T CB 2.883 71.726 68.868 -0.040 0.000 1.034 303 T HN -0.018 nan 8.240 nan 0.000 0.446 304 E N 1.817 121.949 120.200 -0.114 0.000 2.216 304 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 304 E C -0.849 175.639 176.600 -0.187 0.000 0.997 304 E CA -0.644 55.669 56.400 -0.144 0.000 0.817 304 E CB 2.615 32.224 29.700 -0.151 0.000 1.096 304 E HN 0.256 nan 8.360 nan 0.000 0.393 305 V N 4.697 124.468 119.914 -0.238 0.000 2.409 305 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 305 V C -0.136 175.785 176.094 -0.289 0.000 1.020 305 V CA -0.632 61.455 62.300 -0.356 0.000 0.848 305 V CB 1.302 32.756 31.823 -0.614 0.000 0.990 305 V HN 0.500 nan 8.190 nan 0.000 0.430 306 I N 5.618 126.052 120.570 -0.227 0.000 2.312 306 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 306 I C 0.228 176.238 176.117 -0.178 0.000 1.031 306 I CA -0.366 60.855 61.300 -0.133 0.000 1.293 306 I CB 0.300 38.284 38.000 -0.027 0.000 1.403 306 I HN 0.511 nan 8.210 nan 0.000 0.484 307 H N 5.223 124.305 119.070 0.020 0.000 2.525 307 H HA 0.293 4.848 4.556 -0.000 0.000 0.339 307 H C -0.403 174.959 175.328 0.057 0.000 1.109 307 H CA -0.207 55.900 56.048 0.098 0.000 1.352 307 H CB 1.625 31.430 29.762 0.072 0.000 1.461 307 H HN 0.477 nan 8.280 nan 0.000 0.533 308 N N 3.192 122.063 118.700 0.285 0.000 2.751 308 N HA 0.073 4.813 4.740 -0.000 0.000 0.238 308 N C -1.809 173.924 175.510 0.371 0.000 1.351 308 N CA -0.444 52.726 53.050 0.200 0.000 0.751 308 N CB 0.063 38.624 38.487 0.123 0.000 1.342 308 N HN 0.590 nan 8.380 nan 0.000 0.540 309 Y N -1.247 119.254 120.300 0.334 0.000 2.725 309 Y HA 0.680 5.230 4.550 -0.000 0.000 0.333 309 Y C 0.563 176.653 175.900 0.317 0.000 1.242 309 Y CA -0.709 57.594 58.100 0.339 0.000 1.059 309 Y CB 0.708 39.295 38.460 0.212 0.000 1.306 309 Y HN 0.252 nan 8.280 nan 0.000 0.454 310 G N 1.043 110.204 108.800 0.603 0.000 2.207 310 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 310 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 310 G C -0.498 174.486 174.900 0.140 0.000 1.053 310 G CA 0.217 45.512 45.100 0.325 0.000 0.764 310 G HN 1.016 nan 8.290 nan 0.000 0.495 311 H N 0.071 119.090 119.070 -0.085 0.000 2.543 311 H HA 0.413 4.969 4.556 -0.000 0.000 0.269 311 H C 2.227 177.126 175.328 -0.714 0.000 1.005 311 H CA 1.069 56.886 56.048 -0.386 0.000 1.146 311 H CB -0.057 29.550 29.762 -0.259 0.000 1.353 311 H HN 1.327 nan 8.280 nan 0.000 0.595 312 G N 0.550 109.227 108.800 -0.204 0.000 2.652 312 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.318 312 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.318 312 G C 1.330 176.145 174.900 -0.142 0.000 1.295 312 G CA 0.266 45.319 45.100 -0.079 0.000 0.999 312 G HN 0.613 nan 8.290 nan 0.000 0.548 313 G N -0.542 108.239 108.800 -0.032 0.000 3.496 313 G HA2 0.508 4.468 3.960 -0.000 0.000 0.273 313 G HA3 0.508 4.468 3.960 -0.000 0.000 0.273 313 G C 0.384 175.365 174.900 0.135 0.000 1.279 313 G CA 1.167 46.130 45.100 -0.229 0.000 1.041 313 G HN 1.559 nan 8.290 nan 0.000 0.539 314 Y N -4.588 115.752 120.300 0.068 0.000 2.954 314 Y HA 0.356 4.906 4.550 -0.000 0.000 0.267 314 Y C 1.586 177.526 175.900 0.067 0.000 1.093 314 Y CA -0.803 57.311 58.100 0.023 0.000 1.257 314 Y CB -0.291 38.137 38.460 -0.054 0.000 1.317 314 Y HN -0.020 nan 8.280 nan 0.000 0.587 315 G N 2.458 111.260 108.800 0.002 0.000 2.649 315 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 315 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 315 G C 1.258 176.301 174.900 0.238 0.000 1.189 315 G CA 2.364 47.526 45.100 0.103 0.000 0.777 315 G HN 0.403 nan 8.290 nan 0.000 0.602 316 L N 0.420 121.772 121.223 0.215 0.000 2.141 316 L HA -0.003 4.336 4.340 -0.000 0.000 0.209 316 L C 3.146 180.210 176.870 0.324 0.000 1.094 316 L CA 1.651 56.697 54.840 0.344 0.000 0.763 316 L CB -0.846 41.342 42.059 0.215 0.000 0.908 316 L HN 0.163 nan 8.230 nan 0.000 0.437 317 T N -0.167 114.473 114.554 0.143 0.000 2.665 317 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 317 T C 1.866 176.634 174.700 0.113 0.000 1.035 317 T CA 2.044 64.095 62.100 -0.082 0.000 1.151 317 T CB -0.218 68.412 68.868 -0.396 0.000 0.862 317 T HN 0.269 nan 8.240 nan 0.000 0.438 318 I N 0.531 121.243 120.570 0.236 0.000 3.462 318 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 318 I C 2.426 178.705 176.117 0.271 0.000 1.236 318 I CA 0.156 61.640 61.300 0.306 0.000 1.418 318 I CB -0.068 38.190 38.000 0.431 0.000 1.102 318 I HN 0.423 nan 8.210 nan 0.000 0.441 319 H N -0.171 119.117 119.070 0.363 0.000 2.407 319 H HA -0.347 4.209 4.556 -0.000 0.000 0.293 319 H C 1.866 177.395 175.328 0.334 0.000 1.122 319 H CA 2.155 58.403 56.048 0.334 0.000 1.232 319 H CB -1.176 28.807 29.762 0.368 0.000 1.361 319 H HN 0.613 nan 8.280 nan 0.000 0.498 320 W N 2.461 123.587 121.300 -0.289 0.000 2.476 320 W HA 0.029 4.689 4.660 -0.000 0.000 0.281 320 W C 2.500 178.974 176.519 -0.076 0.000 1.230 320 W CA 1.044 58.312 57.345 -0.129 0.000 1.287 320 W CB -0.087 29.209 29.460 -0.274 0.000 1.108 320 W HN 0.362 nan 8.180 nan 0.000 0.567 321 G N 0.180 109.002 108.800 0.037 0.000 2.408 321 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 321 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 321 G C 1.439 176.070 174.900 -0.449 0.000 1.150 321 G CA 1.303 46.358 45.100 -0.075 0.000 0.776 321 G HN 0.274 nan 8.290 nan 0.000 0.542 322 C N 1.085 120.135 119.300 -0.417 0.000 2.413 322 C HA 0.072 4.532 4.460 -0.000 0.000 0.276 322 C C 3.539 178.326 174.990 -0.338 0.000 1.236 322 C CA 0.995 59.710 59.018 -0.504 0.000 1.735 322 C CB -1.031 26.617 27.740 -0.153 0.000 2.031 322 C HN 0.559 nan 8.230 nan 0.000 0.474 323 A N 0.139 122.800 122.820 -0.266 0.000 1.898 323 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 323 A C 2.148 179.499 177.584 -0.389 0.000 1.181 323 A CA 1.383 53.232 52.037 -0.313 0.000 0.620 323 A CB -0.616 18.140 19.000 -0.406 0.000 0.819 323 A HN 0.623 nan 8.150 nan 0.000 0.442 324 L N -0.929 119.993 121.223 -0.503 0.000 2.083 324 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 324 L C 2.671 179.420 176.870 -0.201 0.000 1.083 324 L CA 1.785 56.401 54.840 -0.373 0.000 0.752 324 L CB -0.365 41.493 42.059 -0.334 0.000 0.899 324 L HN 0.498 nan 8.230 nan 0.000 0.433 325 E N 0.365 120.425 120.200 -0.234 0.000 2.107 325 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 325 E C 2.095 178.636 176.600 -0.099 0.000 0.982 325 E CA 1.289 57.595 56.400 -0.156 0.000 0.809 325 E CB -0.035 29.483 29.700 -0.303 0.000 0.756 325 E HN 0.343 nan 8.360 nan 0.000 0.459 326 A N 1.086 123.829 122.820 -0.128 0.000 1.883 326 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 326 A C 2.492 180.109 177.584 0.055 0.000 1.186 326 A CA 2.213 54.226 52.037 -0.040 0.000 0.624 326 A CB -1.212 17.760 19.000 -0.048 0.000 0.822 326 A HN 0.399 nan 8.150 nan 0.000 0.444 327 A N 0.272 123.120 122.820 0.048 0.000 1.917 327 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 327 A C 2.090 179.857 177.584 0.305 0.000 1.182 327 A CA 2.042 54.202 52.037 0.205 0.000 0.633 327 A CB -0.535 18.529 19.000 0.107 0.000 0.819 327 A HN 0.628 nan 8.150 nan 0.000 0.448 328 K N -0.273 120.222 120.400 0.158 0.000 2.097 328 K HA -0.001 4.318 4.320 -0.000 0.000 0.205 328 K C 1.846 178.498 176.600 0.088 0.000 1.050 328 K CA 1.270 57.642 56.287 0.141 0.000 0.938 328 K CB -0.452 32.098 32.500 0.084 0.000 0.718 328 K HN 0.475 nan 8.250 nan 0.000 0.442 329 L N 0.228 121.488 121.223 0.062 0.000 2.042 329 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 329 L C 2.474 179.323 176.870 -0.035 0.000 1.076 329 L CA 1.236 56.084 54.840 0.014 0.000 0.749 329 L CB -0.460 41.605 42.059 0.010 0.000 0.893 329 L HN 0.084 nan 8.230 nan 0.000 0.432 330 F N 0.879 120.764 119.950 -0.109 0.000 2.102 330 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 330 F C 2.320 177.899 175.800 -0.369 0.000 1.105 330 F CA 1.518 59.389 58.000 -0.215 0.000 1.239 330 F CB -0.579 38.298 39.000 -0.205 0.000 0.991 330 F HN -0.007 nan 8.300 nan 0.000 0.474 331 G N 0.456 109.102 108.800 -0.257 0.000 2.469 331 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.219 331 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.219 331 G C 1.689 176.472 174.900 -0.194 0.000 1.150 331 G CA 1.081 46.013 45.100 -0.280 0.000 0.763 331 G HN 0.409 nan 8.290 nan 0.000 0.561 332 R N 0.016 120.436 120.500 -0.134 0.000 2.153 332 R HA 0.210 4.550 4.340 -0.000 0.000 0.218 332 R C 2.447 178.645 176.300 -0.169 0.000 1.072 332 R CA 0.602 56.636 56.100 -0.111 0.000 0.990 332 R CB -0.343 29.918 30.300 -0.065 0.000 0.889 332 R HN 0.376 nan 8.270 nan 0.000 0.452 333 I N 1.462 121.873 120.570 -0.264 0.000 2.113 333 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 333 I C 2.294 178.220 176.117 -0.318 0.000 1.070 333 I CA 1.584 62.693 61.300 -0.318 0.000 1.332 333 I CB -0.474 37.248 38.000 -0.462 0.000 1.044 333 I HN 0.112 nan 8.210 nan 0.000 0.402 334 L N 0.468 121.448 121.223 -0.405 0.000 2.083 334 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 334 L C 2.523 179.294 176.870 -0.164 0.000 1.083 334 L CA 1.510 56.178 54.840 -0.287 0.000 0.752 334 L CB -0.773 41.126 42.059 -0.266 0.000 0.899 334 L HN 0.292 nan 8.230 nan 0.000 0.433 335 E N 0.261 120.379 120.200 -0.137 0.000 2.051 335 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 335 E C 2.034 178.585 176.600 -0.081 0.000 0.991 335 E CA 1.148 57.500 56.400 -0.081 0.000 0.799 335 E CB -0.117 29.551 29.700 -0.054 0.000 0.748 335 E HN 0.395 nan 8.360 nan 0.000 0.449 336 E N 1.055 121.194 120.200 -0.101 0.000 2.169 336 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 336 E C 0.290 176.841 176.600 -0.082 0.000 1.016 336 E CA 1.395 57.741 56.400 -0.090 0.000 0.817 336 E CB 0.158 29.794 29.700 -0.108 0.000 0.736 336 E HN 0.062 nan 8.360 nan 0.000 0.462 337 K N 0.000 120.341 120.400 -0.099 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 337 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543